For BMRB entry 19365: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.484 -2.440 RESID 2 (I): HA 4.322 4.322 4.112 0.210 RESID 2 (I): CA 58.816 58.816 61.742 -2.926 RESID 2 (I): CB 38.202 38.202 37.701 0.501 RESID 2 (I): H 8.570 8.570 8.516 0.054 RESID 3 (S): N 120.308 120.308 123.506 -3.198 RESID 3 (S): HA 4.785 4.785 4.458 0.327 RESID 3 (S): CA 55.188 55.188 59.496 -4.308 RESID 3 (S): CB 63.880 63.880 64.362 -0.482 RESID 3 (S): H 8.335 8.335 8.934 -0.599 RESID 4 (C): N 122.758 122.758 117.265 5.493 RESID 4 (C): HA 4.629 4.629 4.576 0.053 RESID 4 (C): CA 54.637 54.637 59.394 -4.757 RESID 4 (C): CB 32.296 32.296 28.483 3.813 RESID 4 (C): H 9.388 9.388 8.401 0.987 RESID 5 (G): N 110.873 110.873 110.139 0.734 RESID 5 (G): CA 46.355 46.355 48.160 -1.805 RESID 5 (G): H 8.836 8.836 8.741 0.095 RESID 6 (A): N 125.059 125.059 121.408 3.651 RESID 6 (A): HA 4.266 4.266 4.129 0.137 RESID 6 (A): CA 53.833 53.833 53.878 -0.045 RESID 6 (A): CB 17.580 17.580 18.596 -1.016 RESID 6 (A): H 7.591 7.591 8.040 -0.449 RESID 7 (V): N 117.520 117.520 118.427 -0.907 RESID 7 (V): HA 3.756 3.756 3.892 -0.136 RESID 7 (V): CA 65.367 65.367 64.346 1.021 RESID 7 (V): CB 30.893 30.893 31.212 -0.319 RESID 7 (V): H 7.614 7.614 7.368 0.246 RESID 8 (T): N 113.545 113.545 116.023 -2.478 RESID 8 (T): HA 3.742 3.742 4.042 -0.300 RESID 8 (T): CA 65.911 65.911 65.525 0.386 RESID 8 (T): CB 67.643 67.643 67.697 -0.054 RESID 8 (T): H 8.337 8.337 8.337 -0.000 RESID 9 (S): N 116.994 116.994 116.097 0.897 RESID 9 (S): HA 4.302 4.302 4.214 0.088 RESID 9 (S): CA 61.027 61.027 61.595 -0.568 RESID 9 (S): CB 62.046 62.046 63.093 -1.047 RESID 9 (S): H 7.902 7.902 7.464 0.438 RESID 10 (D): N 122.236 122.236 120.252 1.984 RESID 10 (D): HA 4.496 4.496 4.549 -0.053 RESID 10 (D): CA 55.883 55.883 56.090 -0.207 RESID 10 (D): CB 38.121 38.121 40.472 -2.351 RESID 10 (D): H 8.357 8.357 8.502 -0.145 RESID 11 (L): N 114.751 114.751 120.347 -5.596 RESID 11 (L): HA 4.310 4.310 4.029 0.281 RESID 11 (L): CA 53.691 53.691 57.504 -3.813 RESID 11 (L): CB 41.925 41.925 41.766 0.159 RESID 11 (L): H 7.721 7.721 7.553 0.168 RESID 12 (S): N 118.323 118.323 115.174 3.149 RESID 12 (S): HA 4.367 4.367 4.265 0.102 RESID 12 (S): CA 63.064 63.064 63.537 -0.473 RESID 12 (S): CB 61.381 61.381 61.839 -0.458 RESID 12 (S): H 7.808 7.808 7.894 -0.086 RESID 13 (P): HA 4.774 4.774 4.415 0.359 RESID 13 (P): CA 64.150 64.150 64.362 -0.212 RESID 13 (P): CB 30.582 30.582 31.526 -0.944 RESID 14 (C): N 113.894 113.894 117.604 -3.710 RESID 14 (C): HA 4.901 4.901 4.507 0.394 RESID 14 (C): CA 53.613 53.613 60.617 -7.004 RESID 14 (C): CB 41.164 41.164 26.400 14.764 RESID 14 (C): H 8.800 8.800 7.656 1.144 RESID 15 (L): N 122.998 122.998 122.656 0.342 RESID 15 (L): HA 3.948 3.948 3.884 0.064 RESID 15 (L): CA 59.269 59.269 58.588 0.681 RESID 15 (L): CB 40.337 40.337 41.781 -1.444 RESID 15 (L): H 8.037 8.037 8.343 -0.306 RESID 16 (T): N 112.778 112.778 113.556 -0.778 RESID 16 (T): HA 3.923 3.923 3.903 0.020 RESID 16 (T): CA 65.499 65.499 67.028 -1.529 RESID 16 (T): CB 67.771 67.771 68.845 -1.074 RESID 16 (T): H 8.575 8.575 7.770 0.805 RESID 17 (Y): N 123.047 123.047 121.503 1.544 RESID 17 (Y): HA 4.440 4.440 4.449 -0.009 RESID 17 (Y): CA 58.730 58.730 60.138 -1.408 RESID 17 (Y): CB 38.669 38.669 38.627 0.042 RESID 17 (Y): H 7.441 7.441 7.948 -0.507 RESID 18 (L): N 120.016 120.016 118.577 1.439 RESID 18 (L): HA 3.846 3.846 3.940 -0.094 RESID 18 (L): CA 56.594 56.594 56.786 -0.192 RESID 18 (L): CB 40.792 40.792 41.832 -1.040 RESID 18 (L): H 8.878 8.878 8.417 0.461 RESID 19 (T): N 105.866 105.866 107.181 -1.315 RESID 19 (T): HA 4.776 4.776 4.321 0.455 RESID 19 (T): CA 60.526 60.526 62.145 -1.619 RESID 19 (T): CB 68.447 68.447 69.322 -0.875 RESID 19 (T): H 7.593 7.593 7.867 -0.274 RESID 20 (G): N 107.211 107.211 109.997 -2.786 RESID 20 (G): CA 44.570 44.570 44.922 -0.352 RESID 20 (G): H 7.718 7.718 7.631 0.087 RESID 21 (G): N 110.612 110.612 110.429 0.183 RESID 21 (G): CA 43.706 43.706 43.616 0.090 RESID 21 (G): H 8.399 8.399 7.867 0.532 RESID 22 (P): HA 4.640 4.640 4.509 0.131 RESID 22 (P): CA 62.058 62.058 63.640 -1.582 RESID 22 (P): CB 31.882 31.882 32.349 -0.466 RESID 23 (G): N 106.414 106.414 109.108 -2.694 RESID 23 (G): CA 42.986 42.986 44.539 -1.553 RESID 23 (G): H 8.292 8.292 7.995 0.297 RESID 24 (P): HA 4.051 4.051 3.802 0.249 RESID 24 (P): CA 60.514 60.514 62.263 -1.748 RESID 24 (P): CB 33.201 33.201 32.430 0.771 RESID 25 (S): N 120.709 120.709 120.157 0.552 RESID 25 (S): HA 4.728 4.728 4.519 0.209 RESID 25 (S): CA 55.570 55.570 56.673 -1.103 RESID 25 (S): CB 62.287 62.287 62.588 -0.301 RESID 25 (S): H 8.842 8.842 8.246 0.596 RESID 26 (P): HA 4.325 4.325 4.244 0.081 RESID 26 (P): CA 64.750 64.750 65.488 -0.738 RESID 26 (P): CB 30.837 30.837 31.885 -1.048 RESID 27 (Q): N 117.621 117.621 117.378 0.243 RESID 27 (Q): HA 4.146 4.146 4.131 0.015 RESID 27 (Q): CA 58.985 58.985 59.062 -0.077 RESID 27 (Q): CB 26.697 26.697 28.077 -1.380 RESID 27 (Q): H 8.622 8.622 8.946 -0.324 RESID 28 (C): N 119.880 119.880 118.845 1.035 RESID 28 (C): HA 4.381 4.381 4.240 0.141 RESID 28 (C): CA 58.300 58.300 61.493 -3.193 RESID 28 (C): CB 36.572 36.572 25.607 10.965 RESID 28 (C): H 8.107 8.107 8.170 -0.063 RESID 29 (C): N 116.049 116.049 120.026 -3.977 RESID 29 (C): HA 4.676 4.676 4.068 0.608 RESID 29 (C): CA 54.207 54.207 63.339 -9.132 RESID 29 (C): CB 32.154 32.154 26.056 6.098 RESID 29 (C): H 8.279 8.279 7.878 0.401 RESID 30 (G): N 108.311 108.311 107.549 0.762 RESID 30 (G): CA 46.450 46.450 47.369 -0.919 RESID 30 (G): H 8.790 8.790 7.999 0.791 RESID 31 (G): N 112.061 112.061 109.852 2.209 RESID 31 (G): CA 46.754 46.754 46.580 0.174 RESID 31 (G): H 7.968 7.968 7.717 0.251 RESID 32 (V): N 121.447 121.447 123.102 -1.655 RESID 32 (V): HA 3.567 3.567 3.581 -0.014 RESID 32 (V): CA 65.906 65.906 66.296 -0.390 RESID 32 (V): CB 30.984 30.984 31.285 -0.301 RESID 32 (V): H 8.129 8.129 8.346 -0.217 RESID 33 (K): N 117.852 117.852 118.498 -0.646 RESID 33 (K): HA 3.867 3.867 3.928 -0.061 RESID 33 (K): CA 59.856 59.856 59.583 0.273 RESID 33 (K): CB 31.515 31.515 31.963 -0.448 RESID 33 (K): H 8.300 8.300 7.926 0.374 RESID 34 (K): N 120.312 120.312 120.724 -0.412 RESID 34 (K): HA 4.012 4.012 4.112 -0.100 RESID 34 (K): CA 58.962 58.962 59.277 -0.315 RESID 34 (K): CB 32.139 32.139 32.342 -0.203 RESID 34 (K): H 7.940 7.940 7.418 0.522 RESID 35 (L): N 121.249 121.249 120.228 1.021 RESID 35 (L): HA 4.135 4.135 4.050 0.085 RESID 35 (L): CA 57.427 57.427 57.807 -0.380 RESID 35 (L): CB 40.642 40.642 42.194 -1.552 RESID 35 (L): H 7.904 7.904 7.644 0.260 RESID 36 (L): N 117.131 117.131 116.070 1.061 RESID 36 (L): HA 4.120 4.120 4.210 -0.090 RESID 36 (L): CA 56.215 56.215 56.434 -0.219 RESID 36 (L): CB 40.640 40.640 42.383 -1.742 RESID 36 (L): H 7.889 7.889 7.533 0.356 RESID 37 (A): N 120.483 120.483 120.193 0.290 RESID 37 (A): HA 4.214 4.214 4.199 0.015 RESID 37 (A): CA 53.148 53.148 53.772 -0.624 RESID 37 (A): CB 17.492 17.492 19.154 -1.662 RESID 37 (A): H 7.970 7.970 7.641 0.329 RESID 38 (A): N 118.293 118.293 119.359 -1.066 RESID 38 (A): HA 4.276 4.276 4.266 0.010 RESID 38 (A): CA 52.154 52.154 52.958 -0.804 RESID 38 (A): CB 18.077 18.077 19.277 -1.200 RESID 38 (A): H 7.363 7.363 7.782 -0.419 RESID 39 (A): N 121.254 121.254 120.310 0.944 RESID 39 (A): HA 4.518 4.518 4.612 -0.094 RESID 39 (A): CA 49.935 49.935 50.826 -0.891 RESID 39 (A): CB 16.949 16.949 19.044 -2.095 RESID 39 (A): H 7.395 7.395 7.166 0.229 RESID 40 (N): N 119.862 119.862 120.051 -0.189 RESID 40 (N): HA 4.940 4.940 4.620 0.320 RESID 40 (N): CA 53.048 53.048 54.908 -1.860 RESID 40 (N): CB 39.671 39.671 38.887 0.784 RESID 40 (N): H 8.763 8.763 8.707 0.056 RESID 41 (T): N 108.589 108.589 111.814 -3.225 RESID 41 (T): HA 4.703 4.703 4.517 0.186 RESID 41 (T): CA 58.955 58.955 61.123 -2.168 RESID 41 (T): CB 71.590 71.590 70.507 1.083 RESID 41 (T): H 7.694 7.694 7.641 0.053 RESID 42 (T): N 119.270 119.270 114.853 4.417 RESID 42 (T): HA 3.971 3.971 4.374 -0.403 RESID 42 (T): CA 68.368 68.368 67.139 1.229 RESID 42 (T): CB 65.706 65.706 66.934 -1.228 RESID 42 (T): H 9.330 9.330 8.405 0.925 RESID 43 (P): HA 4.405 4.405 4.144 0.261 RESID 43 (P): CA 65.149 65.149 66.365 -1.216 RESID 43 (P): CB 30.185 30.185 31.412 -1.227 RESID 44 (D): N 117.439 117.439 117.018 0.421 RESID 44 (D): HA 4.615 4.615 4.425 0.190 RESID 44 (D): CA 56.507 56.507 57.435 -0.928 RESID 44 (D): CB 39.964 39.964 40.336 -0.372 RESID 44 (D): H 7.353 7.353 7.745 -0.392 RESID 45 (R): N 122.345 122.345 119.619 2.726 RESID 45 (R): HA 3.831 3.831 4.031 -0.200 RESID 45 (R): CA 59.464 59.464 59.237 0.227 RESID 45 (R): CB 28.530 28.530 30.093 -1.563 RESID 45 (R): H 8.466 8.466 7.539 0.927 RESID 46 (Q): N 120.475 120.475 118.978 1.497 RESID 46 (Q): HA 3.764 3.764 4.037 -0.273 RESID 46 (Q): CA 58.848 58.848 59.138 -0.290 RESID 46 (Q): CB 27.261 27.261 28.640 -1.379 RESID 46 (Q): H 8.214 8.214 8.221 -0.007 RESID 47 (A): N 122.392 122.392 122.183 0.209 RESID 47 (A): HA 4.272 4.272 3.887 0.385 RESID 47 (A): CA 54.427 54.427 55.150 -0.723 RESID 47 (A): CB 17.337 17.337 18.237 -0.900 RESID 47 (A): H 8.150 8.150 7.611 0.539 RESID 48 (A): N 121.429 121.429 120.520 0.909 RESID 48 (A): HA 3.790 3.790 3.886 -0.096 RESID 48 (A): CA 55.381 55.381 55.406 -0.025 RESID 48 (A): CB 16.262 16.262 18.413 -2.151 RESID 48 (A): H 8.633 8.633 7.694 0.939 RESID 49 (C): N 117.491 117.491 117.930 -0.439 RESID 49 (C): HA 4.120 4.120 4.026 0.094 RESID 49 (C): CA 59.720 59.720 62.827 -3.107 RESID 49 (C): CB 35.772 35.772 24.955 10.817 RESID 49 (C): H 7.645 7.645 8.101 -0.456 RESID 50 (N): N 120.998 120.998 117.954 3.044 RESID 50 (N): HA 4.485 4.485 4.499 -0.014 RESID 50 (N): CA 56.093 56.093 56.175 -0.082 RESID 50 (N): CB 38.101 38.101 37.362 0.739 RESID 50 (N): H 8.265 8.265 8.258 0.007 RESID 51 (C): N 119.531 119.531 118.596 0.935 RESID 51 (C): HA 4.595 4.595 4.229 0.366 RESID 51 (C): CA 55.630 55.630 61.991 -6.361 RESID 51 (C): CB 35.660 35.660 26.261 9.399 RESID 51 (C): H 8.752 8.752 7.641 1.111 RESID 52 (L): N 123.746 123.746 121.393 2.353 RESID 52 (L): HA 4.016 4.016 3.916 0.100 RESID 52 (L): CA 57.636 57.636 58.252 -0.616 RESID 52 (L): CB 41.128 41.128 41.884 -0.756 RESID 52 (L): H 8.576 8.576 8.682 -0.106 RESID 53 (K): N 121.121 121.121 119.605 1.516 RESID 53 (K): HA 4.044 4.044 3.873 0.171 RESID 53 (K): CA 58.965 58.965 59.756 -0.791 RESID 53 (K): CB 32.663 32.663 32.279 0.384 RESID 53 (K): H 8.398 8.398 8.443 -0.045 RESID 54 (S): N 114.194 114.194 114.514 -0.320 RESID 54 (S): HA 4.257 4.257 4.254 0.003 RESID 54 (S): CA 60.520 60.520 60.467 0.053 RESID 54 (S): CB 62.229 62.229 63.166 -0.937 RESID 54 (S): H 7.972 7.972 7.731 0.241 RESID 55 (A): N 124.997 124.997 124.307 0.690 RESID 55 (A): HA 4.138 4.138 4.186 -0.048 RESID 55 (A): CA 54.118 54.118 54.489 -0.371 RESID 55 (A): CB 16.630 16.630 18.297 -1.667 RESID 55 (A): H 8.317 8.317 7.134 1.183 RESID 56 (A): N 119.526 119.526 120.341 -0.815 RESID 56 (A): HA 3.909 3.909 4.120 -0.211 RESID 56 (A): CA 54.220 54.220 54.346 -0.126 RESID 56 (A): CB 16.183 16.183 18.316 -2.133 RESID 56 (A): H 8.419 8.419 8.415 0.004 RESID 57 (G): N 102.346 102.346 105.759 -3.413 RESID 57 (G): CA 45.331 45.331 46.114 -0.783 RESID 57 (G): H 7.766 7.766 7.716 0.050 RESID 58 (S): N 114.542 114.542 114.756 -0.214 RESID 58 (S): HA 4.570 4.570 4.564 0.006 RESID 58 (S): CA 58.053 58.053 57.195 0.858 RESID 58 (S): CB 63.586 63.586 63.403 0.183 RESID 58 (S): H 7.644 7.644 7.573 0.071 RESID 59 (I): N 123.033 123.033 123.345 -0.312 RESID 59 (I): HA 4.135 4.135 4.216 -0.081 RESID 59 (I): CA 60.213 60.213 59.139 1.074 RESID 59 (I): CB 37.490 37.490 37.514 -0.024 RESID 59 (I): H 7.217 7.217 7.687 -0.470 RESID 60 (T): N 123.206 123.206 122.638 0.568 RESID 60 (T): HA 4.042 4.042 4.166 -0.124 RESID 60 (T): CA 64.017 64.017 63.611 0.406 RESID 60 (T): CB 68.029 68.029 68.820 -0.791 RESID 60 (T): H 8.316 8.316 8.566 -0.250 RESID 61 (K): N 120.529 120.529 123.541 -3.012 RESID 61 (K): HA 4.245 4.245 3.965 0.280 RESID 61 (K): CA 54.976 54.976 56.548 -1.572 RESID 61 (K): CB 29.834 29.834 31.305 -1.471 RESID 61 (K): H 8.363 8.363 8.636 -0.273 RESID 62 (L): N 120.294 120.294 120.773 -0.479 RESID 62 (L): HA 3.851 3.851 4.129 -0.278 RESID 62 (L): CA 55.417 55.417 55.879 -0.462 RESID 62 (L): CB 41.890 41.890 42.699 -0.809 RESID 62 (L): H 7.281 7.281 7.912 -0.631 RESID 63 (N): N 127.060 127.060 124.438 2.622 RESID 63 (N): HA 4.911 4.911 4.930 -0.019 RESID 63 (N): CA 51.736 51.736 52.345 -0.609 RESID 63 (N): CB 37.757 37.757 39.660 -1.903 RESID 63 (N): H 9.140 9.140 8.879 0.261 RESID 64 (T): N 120.092 120.092 119.893 0.199 RESID 64 (T): HA 3.858 3.858 3.968 -0.110 RESID 64 (T): CA 64.785 64.785 65.785 -1.000 RESID 64 (T): CB 67.348 67.348 68.844 -1.496 RESID 64 (T): H 8.591 8.591 8.723 -0.132 RESID 65 (N): N 122.671 122.671 120.074 2.597 RESID 65 (N): HA 4.528 4.528 4.531 -0.003 RESID 65 (N): CA 55.665 55.665 56.085 -0.420 RESID 65 (N): CB 36.803 36.803 37.945 -1.142 RESID 65 (N): H 8.214 8.214 8.097 0.117 RESID 66 (N): N 123.244 123.244 119.056 4.188 RESID 66 (N): HA 4.363 4.363 4.416 -0.053 RESID 66 (N): CA 54.303 54.303 55.483 -1.180 RESID 66 (N): CB 34.749 34.749 37.832 -3.083 RESID 66 (N): H 8.554 8.554 7.677 0.877 RESID 67 (A): N 122.056 122.056 122.530 -0.474 RESID 67 (A): HA 3.915 3.915 4.029 -0.114 RESID 67 (A): CA 55.051 55.051 54.666 0.385 RESID 67 (A): CB 16.949 16.949 18.502 -1.552 RESID 67 (A): H 8.247 8.247 8.258 -0.011 RESID 68 (A): N 117.452 117.452 119.680 -2.228 RESID 68 (A): HA 4.289 4.289 4.159 0.130 RESID 68 (A): CA 53.535 53.535 54.053 -0.519 RESID 68 (A): CB 17.509 17.509 19.378 -1.869 RESID 68 (A): H 7.729 7.729 7.587 0.142 RESID 69 (A): N 118.674 118.674 122.078 -3.404 RESID 69 (A): HA 4.367 4.367 4.217 0.150 RESID 69 (A): CA 52.213 52.213 54.613 -2.400 RESID 69 (A): CB 18.770 18.770 18.349 0.421 RESID 69 (A): H 7.793 7.793 7.605 0.188 RESID 70 (L): N 117.440 117.440 121.791 -4.351 RESID 70 (L): HA 4.200 4.200 4.330 -0.130 RESID 70 (L): CA 60.036 60.036 59.606 0.430 RESID 70 (L): CB 38.800 38.800 39.789 -0.989 RESID 70 (L): H 7.622 7.622 8.055 -0.433 RESID 71 (P): HA 3.903 3.903 4.292 -0.389 RESID 71 (P): CA 66.495 66.495 65.738 0.757 RESID 71 (P): CB 29.877 29.877 31.018 -1.141 RESID 72 (G): N 106.133 106.133 107.991 -1.858 RESID 72 (G): CA 46.421 46.421 47.105 -0.684 RESID 72 (G): H 8.435 8.435 8.037 0.398 RESID 73 (K): N 121.515 121.515 121.268 0.247 RESID 73 (K): HA 4.197 4.197 4.297 -0.100 RESID 73 (K): CA 57.499 57.499 58.046 -0.547 RESID 73 (K): CB 31.999 31.999 32.629 -0.630 RESID 73 (K): H 8.409 8.409 8.473 -0.064 RESID 74 (C): N 114.783 114.783 117.244 -2.461 RESID 74 (C): HA 4.949 4.949 4.558 0.391 RESID 74 (C): CA 51.661 51.661 58.510 -6.849 RESID 74 (C): CB 34.763 34.763 26.166 8.597 RESID 74 (C): H 7.848 7.848 7.558 0.290 RESID 75 (G): N 109.635 109.635 107.986 1.649 RESID 75 (G): CA 45.896 45.896 45.791 0.105 RESID 75 (G): H 7.958 7.958 7.559 0.399 RESID 76 (V): N 115.877 115.877 117.742 -1.865 RESID 76 (V): HA 4.457 4.457 4.291 0.166 RESID 76 (V): CA 58.986 58.986 61.084 -2.098 RESID 76 (V): CB 33.598 33.598 33.002 0.596 RESID 76 (V): H 8.156 8.156 8.076 0.080 RESID 77 (N): N 121.422 121.422 122.325 -0.903 RESID 77 (N): HA 4.829 4.829 4.714 0.115 RESID 77 (N): CA 51.789 51.789 52.559 -0.770 RESID 77 (N): CB 39.118 39.118 39.367 -0.249 RESID 77 (N): H 8.398 8.398 7.988 0.410 RESID 78 (I): N 119.375 119.375 120.269 -0.894 RESID 78 (I): HA 4.640 4.640 4.432 0.208 RESID 78 (I): CA 57.185 57.185 56.935 0.250 RESID 78 (I): CB 39.656 39.656 37.786 1.870 RESID 78 (I): H 8.022 8.022 8.350 -0.328 RESID 79 (P): HA 4.601 4.601 4.302 0.299 RESID 79 (P): CA 62.877 62.877 64.041 -1.164 RESID 79 (P): CB 29.833 29.833 31.909 -2.076 RESID 80 (Y): N 115.555 115.555 117.019 -1.464 RESID 80 (Y): HA 4.782 4.782 4.751 0.031 RESID 80 (Y): CA 54.030 54.030 54.742 -0.712 RESID 80 (Y): CB 39.347 39.347 39.130 0.217 RESID 80 (Y): H 6.743 6.743 6.826 -0.083 RESID 81 (K): N 117.339 117.339 120.076 -2.737 RESID 81 (K): HA 4.502 4.502 4.577 -0.075 RESID 81 (K): CA 53.866 53.866 54.997 -1.131 RESID 81 (K): CB 33.442 33.442 34.565 -1.123 RESID 81 (K): H 8.334 8.334 8.184 0.150 RESID 82 (I): N 126.103 126.103 119.682 6.421 RESID 82 (I): HA 3.972 3.972 4.483 -0.511 RESID 82 (I): CA 61.457 61.457 60.924 0.533 RESID 82 (I): CB 35.692 35.692 39.223 -3.531 RESID 82 (I): H 9.201 9.201 8.522 0.679 RESID 83 (S): N 119.780 119.780 120.223 -0.443 RESID 83 (S): HA 4.570 4.570 4.643 -0.073 RESID 83 (S): CA 55.560 55.560 57.113 -1.553 RESID 83 (S): CB 63.852 63.852 64.876 -1.024 RESID 83 (S): H 7.421 7.421 8.489 -1.068 RESID 84 (T): N 113.742 113.742 114.689 -0.947 RESID 84 (T): HA 4.240 4.240 4.248 -0.008 RESID 84 (T): CA 63.400 63.400 64.045 -0.645 RESID 84 (T): CB 67.971 67.971 68.853 -0.882 RESID 84 (T): H 8.703 8.703 8.632 0.071 RESID 85 (T): N 108.994 108.994 112.797 -3.803 RESID 85 (T): HA 4.441 4.441 4.571 -0.130 RESID 85 (T): CA 60.606 60.606 61.231 -0.625 RESID 85 (T): CB 68.446 68.446 69.321 -0.875 RESID 85 (T): H 8.034 8.034 7.667 0.367 RESID 86 (T): N 120.666 120.666 118.773 1.893 RESID 86 (T): HA 3.869 3.869 4.372 -0.503 RESID 86 (T): CA 63.395 63.395 62.044 1.351 RESID 86 (T): CB 69.597 69.597 70.147 -0.550 RESID 86 (T): H 7.094 7.094 7.448 -0.354 RESID 87 (N): N 124.625 124.625 122.409 2.216 RESID 87 (N): HA 4.864 4.864 4.844 0.020 RESID 87 (N): CA 50.689 50.689 51.886 -1.197 RESID 87 (N): CB 37.072 37.072 39.126 -2.054 RESID 87 (N): H 8.758 8.758 8.535 0.223 RESID 88 (C): N 123.141 123.141 123.881 -0.740 RESID 88 (C): HA 4.283 4.283 4.137 0.146 RESID 88 (C): CA 55.921 55.921 60.127 -4.207 RESID 88 (C): CB 38.389 38.389 26.030 12.359 RESID 88 (C): H 8.787 8.787 9.062 -0.275 RESID 89 (N): N 115.215 115.215 117.661 -2.446 RESID 89 (N): HA 4.640 4.640 4.583 0.057 RESID 89 (N): CA 54.137 54.137 55.617 -1.480 RESID 89 (N): CB 37.733 37.733 38.594 -0.861 RESID 89 (N): H 8.354 8.354 8.609 -0.255 RESID 90 (T): N 107.951 107.951 111.374 -3.423 RESID 90 (T): HA 4.436 4.436 4.343 0.093 RESID 90 (T): CA 60.400 60.400 61.469 -1.069 RESID 90 (T): CB 68.312 68.312 68.938 -0.626 RESID 90 (T): H 7.426 7.426 7.495 -0.069 RESID 91 (V): N 122.911 122.911 124.331 -1.420 RESID 91 (V): HA 3.757 3.757 4.089 -0.332 RESID 91 (V): CA 61.847 61.847 61.941 -0.094 RESID 91 (V): CB 31.984 31.984 31.767 0.217 RESID 91 (V): H 6.937 6.937 7.466 -0.529 RESID 92 (K): N 126.987 126.987 129.102 -2.115 RESID 92 (K): HA 4.381 4.381 4.396 -0.015 RESID 92 (K): CA 54.742 54.742 56.270 -1.528 RESID 92 (K): CB 31.422 31.422 32.344 -0.922 RESID 92 (K): H 8.204 8.204 8.541 -0.337 N HA C CA CB H RESID 3 (S): -3.198 0.327 ----- -4.308 -0.482 -0.599 RESID 4 (C): 5.493 0.053 ----- -4.757 3.813 0.987 RESID 5 (G): 0.734 ----- ----- -1.805 ----- 0.095 RESID 6 (A): 3.651 0.137 ----- -0.045 -1.016 -0.449 RESID 7 (V): -0.907 -0.136 ----- 1.021 -0.319 0.246 RESID 8 (T): -2.478 -0.300 ----- 0.386 -0.054 -0.000 RESID 9 (S): 0.897 0.088 ----- -0.568 -1.047 0.438 RESID 10 (D): 1.984 -0.053 ----- -0.207 -2.351 -0.145 RESID 11 (L): -5.596 0.281 ----- -3.813 0.159 0.168 RESID 12 (S): 3.149 0.102 ----- -0.473 -0.458 -0.086 RESID 13 (P): ----- 0.359 ----- -0.212 -0.944 ----- RESID 14 (C): -3.710 0.394 ----- -7.004 14.764 1.144 RESID 15 (L): 0.342 0.064 ----- 0.681 -1.444 -0.306 RESID 16 (T): -0.778 0.020 ----- -1.529 -1.074 0.805 RESID 17 (Y): 1.544 -0.009 ----- -1.408 0.042 -0.507 RESID 18 (L): 1.439 -0.094 ----- -0.192 -1.040 0.461 RESID 19 (T): -1.315 0.455 ----- -1.619 -0.875 -0.274 RESID 20 (G): -2.786 ----- ----- -0.352 ----- 0.087 RESID 21 (G): 0.183 ----- ----- 0.090 ----- 0.532 RESID 22 (P): ----- 0.131 ----- -1.582 -0.466 ----- RESID 23 (G): -2.694 ----- ----- -1.553 ----- 0.297 RESID 24 (P): ----- 0.249 ----- -1.748 0.771 ----- RESID 25 (S): 0.552 0.209 ----- -1.103 -0.301 0.596 RESID 26 (P): ----- 0.081 ----- -0.738 -1.048 ----- RESID 27 (Q): 0.243 0.015 ----- -0.077 -1.380 -0.324 RESID 28 (C): 1.035 0.141 ----- -3.193 10.965 -0.063 RESID 29 (C): -3.977 0.608 ----- -9.132 6.098 0.401 RESID 30 (G): 0.762 ----- ----- -0.919 ----- 0.791 RESID 31 (G): 2.209 ----- ----- 0.174 ----- 0.251 RESID 32 (V): -1.655 -0.014 ----- -0.390 -0.301 -0.217 RESID 33 (K): -0.646 -0.061 ----- 0.273 -0.448 0.374 RESID 34 (K): -0.412 -0.100 ----- -0.315 -0.203 0.522 RESID 35 (L): 1.021 0.085 ----- -0.380 -1.552 0.260 RESID 36 (L): 1.061 -0.090 ----- -0.219 -1.742 0.356 RESID 37 (A): 0.290 0.015 ----- -0.624 -1.662 0.329 RESID 38 (A): -1.066 0.010 ----- -0.804 -1.200 -0.419 RESID 39 (A): 0.944 -0.094 ----- -0.891 -2.095 0.229 RESID 40 (N): -0.189 0.320 ----- -1.860 0.784 0.056 RESID 41 (T): -3.225 0.186 ----- -2.168 1.083 0.053 RESID 42 (T): 4.417 -0.403 ----- 1.229 -1.228 0.925 RESID 43 (P): ----- 0.261 ----- -1.216 -1.227 ----- RESID 44 (D): 0.421 0.190 ----- -0.928 -0.372 -0.392 RESID 45 (R): 2.726 -0.200 ----- 0.227 -1.563 0.927 RESID 46 (Q): 1.497 -0.273 ----- -0.290 -1.379 -0.007 RESID 47 (A): 0.209 0.385 ----- -0.723 -0.900 0.539 RESID 48 (A): 0.909 -0.096 ----- -0.025 -2.151 0.939 RESID 49 (C): -0.439 0.094 ----- -3.107 10.817 -0.456 RESID 50 (N): 3.044 -0.014 ----- -0.082 0.739 0.007 RESID 51 (C): 0.935 0.366 ----- -6.361 9.399 1.111 RESID 52 (L): 2.353 0.100 ----- -0.616 -0.756 -0.106 RESID 53 (K): 1.516 0.171 ----- -0.791 0.384 -0.045 RESID 54 (S): -0.320 0.003 ----- 0.053 -0.937 0.241 RESID 55 (A): 0.690 -0.048 ----- -0.371 -1.667 1.183 RESID 56 (A): -0.815 -0.211 ----- -0.126 -2.133 0.004 RESID 57 (G): -3.413 ----- ----- -0.783 ----- 0.050 RESID 58 (S): -0.214 0.006 ----- 0.858 0.183 0.071 RESID 59 (I): -0.312 -0.081 ----- 1.074 -0.024 -0.470 RESID 60 (T): 0.568 -0.124 ----- 0.406 -0.791 -0.250 RESID 61 (K): -3.012 0.280 ----- -1.572 -1.471 -0.273 RESID 62 (L): -0.479 -0.278 ----- -0.462 -0.809 -0.631 RESID 63 (N): 2.622 -0.019 ----- -0.609 -1.903 0.261 RESID 64 (T): 0.199 -0.110 ----- -1.000 -1.496 -0.132 RESID 65 (N): 2.597 -0.003 ----- -0.420 -1.142 0.117 RESID 66 (N): 4.188 -0.053 ----- -1.180 -3.083 0.877 RESID 67 (A): -0.474 -0.114 ----- 0.385 -1.552 -0.011 RESID 68 (A): -2.228 0.130 ----- -0.519 -1.869 0.142 RESID 69 (A): -3.404 0.150 ----- -2.400 0.421 0.188 RESID 70 (L): -4.351 -0.130 ----- 0.430 -0.989 -0.433 RESID 71 (P): ----- -0.389 ----- 0.757 -1.141 ----- RESID 72 (G): -1.858 ----- ----- -0.684 ----- 0.398 RESID 73 (K): 0.247 -0.100 ----- -0.547 -0.630 -0.064 RESID 74 (C): -2.461 0.391 ----- -6.849 8.597 0.290 RESID 75 (G): 1.649 ----- ----- 0.105 ----- 0.399 RESID 76 (V): -1.865 0.166 ----- -2.098 0.596 0.080 RESID 77 (N): -0.903 0.115 ----- -0.770 -0.249 0.410 RESID 78 (I): -0.894 0.208 ----- 0.250 1.870 -0.328 RESID 79 (P): ----- 0.299 ----- -1.164 -2.076 ----- RESID 80 (Y): -1.464 0.031 ----- -0.712 0.217 -0.083 RESID 81 (K): -2.737 -0.075 ----- -1.131 -1.123 0.150 RESID 82 (I): 6.421 -0.511 ----- 0.533 -3.531 0.679 RESID 83 (S): -0.443 -0.073 ----- -1.553 -1.024 -1.068 RESID 84 (T): -0.947 -0.008 ----- -0.645 -0.882 0.071 RESID 85 (T): -3.803 -0.130 ----- -0.625 -0.875 0.367 RESID 86 (T): 1.893 -0.503 ----- 1.351 -0.550 -0.354 RESID 87 (N): 2.216 0.020 ----- -1.197 -2.054 0.223 RESID 88 (C): -0.740 0.146 ----- -4.207 12.359 -0.275 RESID 89 (N): -2.446 0.057 ----- -1.480 -0.861 -0.255 RESID 90 (T): -3.423 0.093 ----- -1.069 -0.626 -0.069 RESID 91 (V): -1.420 -0.332 ----- -0.094 0.217 -0.529 RESID 92 (K): -2.115 -0.015 ----- -1.528 -0.922 -0.337 DATA CS_STAT_INFO N RMS: 2.301 ppm Count: 84 Average Difference: 0.181 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 100 Average Difference: -0.072 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.091 ppm Count: 91 Average Difference: 1.083 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 3.384 ppm Count: 82 Average Difference: -0.186 +/- 3.399 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 84 Average Difference: -0.122 +/- 0.451 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 122.662 -1.618 RESID 2 (I): HA 4.322 4.322 4.160 0.162 RESID 2 (I): CA 58.816 58.816 61.748 -2.932 RESID 2 (I): CB 38.202 38.202 38.059 0.144 RESID 2 (I): H 8.570 8.570 8.507 0.063 RESID 3 (S): N 120.308 120.308 123.391 -3.083 RESID 3 (S): HA 4.785 4.785 4.444 0.341 RESID 3 (S): CA 55.188 55.188 59.736 -4.548 RESID 3 (S): CB 63.880 63.880 64.454 -0.574 RESID 3 (S): H 8.335 8.335 8.915 -0.580 RESID 4 (C): N 122.758 122.758 116.999 5.759 RESID 4 (C): HA 4.629 4.629 4.587 0.042 RESID 4 (C): CA 54.637 54.637 59.334 -4.697 RESID 4 (C): CB 32.296 32.296 28.449 3.847 RESID 4 (C): H 9.388 9.388 8.343 1.045 RESID 5 (G): N 110.873 110.873 110.122 0.751 RESID 5 (G): CA 46.355 46.355 48.145 -1.790 RESID 5 (G): H 8.836 8.836 8.746 0.090 RESID 6 (A): N 125.059 125.059 122.011 3.048 RESID 6 (A): HA 4.266 4.266 4.127 0.139 RESID 6 (A): CA 53.833 53.833 54.119 -0.286 RESID 6 (A): CB 17.580 17.580 18.554 -0.974 RESID 6 (A): H 7.591 7.591 8.027 -0.436 RESID 7 (V): N 117.520 117.520 118.142 -0.622 RESID 7 (V): HA 3.756 3.756 3.834 -0.078 RESID 7 (V): CA 65.367 65.367 64.349 1.018 RESID 7 (V): CB 30.893 30.893 31.358 -0.466 RESID 7 (V): H 7.614 7.614 7.305 0.309 RESID 8 (T): N 113.545 113.545 116.496 -2.951 RESID 8 (T): HA 3.742 3.742 3.982 -0.240 RESID 8 (T): CA 65.911 65.911 67.041 -1.130 RESID 8 (T): CB 67.643 67.643 68.509 -0.866 RESID 8 (T): H 8.337 8.337 8.526 -0.189 RESID 9 (S): N 116.994 116.994 117.233 -0.239 RESID 9 (S): HA 4.302 4.302 4.214 0.088 RESID 9 (S): CA 61.027 61.027 61.343 -0.316 RESID 9 (S): CB 62.046 62.046 63.120 -1.074 RESID 9 (S): H 7.902 7.902 7.574 0.328 RESID 10 (D): N 122.236 122.236 120.531 1.705 RESID 10 (D): HA 4.496 4.496 4.587 -0.091 RESID 10 (D): CA 55.883 55.883 56.225 -0.342 RESID 10 (D): CB 38.121 38.121 40.812 -2.691 RESID 10 (D): H 8.357 8.357 7.779 0.578 RESID 11 (L): N 114.751 114.751 121.041 -6.290 RESID 11 (L): HA 4.310 4.310 3.969 0.341 RESID 11 (L): CA 53.691 53.691 57.706 -4.015 RESID 11 (L): CB 41.925 41.925 41.760 0.165 RESID 11 (L): H 7.721 7.721 7.605 0.116 RESID 12 (S): N 118.323 118.323 115.321 3.002 RESID 12 (S): HA 4.367 4.367 4.242 0.125 RESID 12 (S): CA 63.064 63.064 64.114 -1.050 RESID 12 (S): CB 61.381 61.381 61.445 -0.064 RESID 12 (S): H 7.808 7.808 7.812 -0.004 RESID 13 (P): HA 4.774 4.774 4.401 0.373 RESID 13 (P): CA 64.150 64.150 64.591 -0.441 RESID 13 (P): CB 30.582 30.582 31.635 -1.053 RESID 14 (C): N 113.894 113.894 116.815 -2.921 RESID 14 (C): HA 4.901 4.901 4.524 0.377 RESID 14 (C): CA 53.613 53.613 61.117 -7.504 RESID 14 (C): CB 41.164 41.164 26.330 14.834 RESID 14 (C): H 8.800 8.800 7.635 1.165 RESID 15 (L): N 122.998 122.998 122.655 0.343 RESID 15 (L): HA 3.948 3.948 3.844 0.104 RESID 15 (L): CA 59.269 59.269 58.360 0.909 RESID 15 (L): CB 40.337 40.337 41.606 -1.269 RESID 15 (L): H 8.037 8.037 8.334 -0.297 RESID 16 (T): N 112.778 112.778 113.315 -0.537 RESID 16 (T): HA 3.923 3.923 3.936 -0.013 RESID 16 (T): CA 65.499 65.499 66.648 -1.149 RESID 16 (T): CB 67.771 67.771 68.841 -1.070 RESID 16 (T): H 8.575 8.575 7.706 0.869 RESID 17 (Y): N 123.047 123.047 121.940 1.107 RESID 17 (Y): HA 4.440 4.440 4.469 -0.029 RESID 17 (Y): CA 58.730 58.730 59.428 -0.698 RESID 17 (Y): CB 38.669 38.669 38.409 0.260 RESID 17 (Y): H 7.441 7.441 8.032 -0.591 RESID 18 (L): N 120.016 120.016 118.283 1.733 RESID 18 (L): HA 3.846 3.846 3.969 -0.123 RESID 18 (L): CA 56.594 56.594 56.438 0.156 RESID 18 (L): CB 40.792 40.792 41.668 -0.876 RESID 18 (L): H 8.878 8.878 8.236 0.642 RESID 19 (T): N 105.866 105.866 107.397 -1.531 RESID 19 (T): HA 4.776 4.776 4.361 0.415 RESID 19 (T): CA 60.526 60.526 62.828 -2.302 RESID 19 (T): CB 68.447 68.447 69.489 -1.042 RESID 19 (T): H 7.593 7.593 7.770 -0.177 RESID 20 (G): N 107.211 107.211 109.235 -2.024 RESID 20 (G): CA 44.570 44.570 44.850 -0.280 RESID 20 (G): H 7.718 7.718 7.512 0.206 RESID 21 (G): N 110.612 110.612 110.321 0.291 RESID 21 (G): CA 43.706 43.706 43.447 0.259 RESID 21 (G): H 8.399 8.399 7.842 0.557 RESID 22 (P): HA 4.640 4.640 4.503 0.137 RESID 22 (P): CA 62.058 62.058 63.601 -1.543 RESID 22 (P): CB 31.882 31.882 32.381 -0.499 RESID 23 (G): N 106.414 106.414 108.039 -1.625 RESID 23 (G): CA 42.986 42.986 44.115 -1.129 RESID 23 (G): H 8.292 8.292 7.803 0.489 RESID 24 (P): HA 4.051 4.051 3.638 0.413 RESID 24 (P): CA 60.514 60.514 62.099 -1.585 RESID 24 (P): CB 33.201 33.201 32.091 1.110 RESID 25 (S): N 120.709 120.709 119.613 1.096 RESID 25 (S): HA 4.728 4.728 4.484 0.244 RESID 25 (S): CA 55.570 55.570 56.392 -0.822 RESID 25 (S): CB 62.287 62.287 63.679 -1.392 RESID 25 (S): H 8.842 8.842 8.237 0.605 RESID 26 (P): HA 4.325 4.325 4.283 0.042 RESID 26 (P): CA 64.750 64.750 65.296 -0.546 RESID 26 (P): CB 30.837 30.837 31.990 -1.153 RESID 27 (Q): N 117.621 117.621 118.403 -0.782 RESID 27 (Q): HA 4.146 4.146 4.118 0.028 RESID 27 (Q): CA 58.985 58.985 59.028 -0.043 RESID 27 (Q): CB 26.697 26.697 28.196 -1.499 RESID 27 (Q): H 8.622 8.622 8.273 0.349 RESID 28 (C): N 119.880 119.880 119.810 0.070 RESID 28 (C): HA 4.381 4.381 4.157 0.224 RESID 28 (C): CA 58.300 58.300 62.199 -3.899 RESID 28 (C): CB 36.572 36.572 26.006 10.566 RESID 28 (C): H 8.107 8.107 7.996 0.111 RESID 29 (C): N 116.049 116.049 120.032 -3.983 RESID 29 (C): HA 4.676 4.676 4.092 0.584 RESID 29 (C): CA 54.207 54.207 63.426 -9.219 RESID 29 (C): CB 32.154 32.154 26.083 6.071 RESID 29 (C): H 8.279 8.279 7.915 0.364 RESID 30 (G): N 108.311 108.311 107.454 0.857 RESID 30 (G): CA 46.450 46.450 47.339 -0.889 RESID 30 (G): H 8.790 8.790 7.999 0.791 RESID 31 (G): N 112.061 112.061 109.870 2.191 RESID 31 (G): CA 46.754 46.754 46.561 0.193 RESID 31 (G): H 7.968 7.968 7.718 0.250 RESID 32 (V): N 121.447 121.447 123.050 -1.603 RESID 32 (V): HA 3.567 3.567 3.582 -0.015 RESID 32 (V): CA 65.906 65.906 66.214 -0.308 RESID 32 (V): CB 30.984 30.984 31.252 -0.268 RESID 32 (V): H 8.129 8.129 8.379 -0.250 RESID 33 (K): N 117.852 117.852 117.949 -0.097 RESID 33 (K): HA 3.867 3.867 3.864 0.003 RESID 33 (K): CA 59.856 59.856 60.082 -0.226 RESID 33 (K): CB 31.515 31.515 32.090 -0.575 RESID 33 (K): H 8.300 8.300 7.830 0.470 RESID 34 (K): N 120.312 120.312 120.334 -0.022 RESID 34 (K): HA 4.012 4.012 4.134 -0.122 RESID 34 (K): CA 58.962 58.962 58.941 0.021 RESID 34 (K): CB 32.139 32.139 32.203 -0.064 RESID 34 (K): H 7.940 7.940 7.210 0.730 RESID 35 (L): N 121.249 121.249 120.899 0.350 RESID 35 (L): HA 4.135 4.135 4.054 0.081 RESID 35 (L): CA 57.427 57.427 57.745 -0.318 RESID 35 (L): CB 40.642 40.642 42.104 -1.462 RESID 35 (L): H 7.904 7.904 7.738 0.166 RESID 36 (L): N 117.131 117.131 118.093 -0.962 RESID 36 (L): HA 4.120 4.120 4.075 0.045 RESID 36 (L): CA 56.215 56.215 57.635 -1.419 RESID 36 (L): CB 40.640 40.640 41.971 -1.331 RESID 36 (L): H 7.889 7.889 7.668 0.221 RESID 37 (A): N 120.483 120.483 121.010 -0.527 RESID 37 (A): HA 4.214 4.214 4.156 0.058 RESID 37 (A): CA 53.148 53.148 54.094 -0.946 RESID 37 (A): CB 17.492 17.492 18.605 -1.113 RESID 37 (A): H 7.970 7.970 7.963 0.007 RESID 38 (A): N 118.293 118.293 119.880 -1.587 RESID 38 (A): HA 4.276 4.276 4.256 0.020 RESID 38 (A): CA 52.154 52.154 52.690 -0.536 RESID 38 (A): CB 18.077 18.077 19.436 -1.359 RESID 38 (A): H 7.363 7.363 7.907 -0.544 RESID 39 (A): N 121.254 121.254 119.002 2.252 RESID 39 (A): HA 4.518 4.518 4.572 -0.054 RESID 39 (A): CA 49.935 49.935 51.145 -1.210 RESID 39 (A): CB 16.949 16.949 20.030 -3.081 RESID 39 (A): H 7.395 7.395 7.079 0.316 RESID 40 (N): N 119.862 119.862 122.352 -2.490 RESID 40 (N): HA 4.940 4.940 4.748 0.192 RESID 40 (N): CA 53.048 53.048 53.780 -0.732 RESID 40 (N): CB 39.671 39.671 40.073 -0.402 RESID 40 (N): H 8.763 8.763 8.855 -0.092 RESID 41 (T): N 108.589 108.589 110.893 -2.304 RESID 41 (T): HA 4.703 4.703 4.559 0.144 RESID 41 (T): CA 58.955 58.955 61.040 -2.085 RESID 41 (T): CB 71.590 71.590 70.861 0.729 RESID 41 (T): H 7.694 7.694 7.589 0.105 RESID 42 (T): N 119.270 119.270 114.248 5.022 RESID 42 (T): HA 3.971 3.971 4.544 -0.573 RESID 42 (T): CA 68.368 68.368 67.034 1.334 RESID 42 (T): CB 65.706 65.706 67.124 -1.419 RESID 42 (T): H 9.330 9.330 8.365 0.965 RESID 43 (P): HA 4.405 4.405 4.165 0.240 RESID 43 (P): CA 65.149 65.149 66.148 -0.999 RESID 43 (P): CB 30.185 30.185 31.407 -1.222 RESID 44 (D): N 117.439 117.439 117.081 0.358 RESID 44 (D): HA 4.615 4.615 4.446 0.169 RESID 44 (D): CA 56.507 56.507 57.215 -0.709 RESID 44 (D): CB 39.964 39.964 40.276 -0.312 RESID 44 (D): H 7.353 7.353 7.763 -0.410 RESID 45 (R): N 122.345 122.345 119.544 2.801 RESID 45 (R): HA 3.831 3.831 4.075 -0.244 RESID 45 (R): CA 59.464 59.464 59.449 0.015 RESID 45 (R): CB 28.530 28.530 30.284 -1.754 RESID 45 (R): H 8.466 8.466 7.547 0.919 RESID 46 (Q): N 120.475 120.475 119.328 1.147 RESID 46 (Q): HA 3.764 3.764 4.006 -0.242 RESID 46 (Q): CA 58.848 58.848 59.123 -0.275 RESID 46 (Q): CB 27.261 27.261 28.742 -1.481 RESID 46 (Q): H 8.214 8.214 8.231 -0.017 RESID 47 (A): N 122.392 122.392 122.292 0.100 RESID 47 (A): HA 4.272 4.272 3.890 0.382 RESID 47 (A): CA 54.427 54.427 55.268 -0.841 RESID 47 (A): CB 17.337 17.337 18.188 -0.851 RESID 47 (A): H 8.150 8.150 7.596 0.554 RESID 48 (A): N 121.429 121.429 120.289 1.140 RESID 48 (A): HA 3.790 3.790 3.911 -0.121 RESID 48 (A): CA 55.381 55.381 55.421 -0.040 RESID 48 (A): CB 16.262 16.262 18.138 -1.876 RESID 48 (A): H 8.633 8.633 7.769 0.864 RESID 49 (C): N 117.491 117.491 118.276 -0.785 RESID 49 (C): HA 4.120 4.120 4.012 0.108 RESID 49 (C): CA 59.720 59.720 63.630 -3.910 RESID 49 (C): CB 35.772 35.772 25.351 10.421 RESID 49 (C): H 7.645 7.645 7.928 -0.283 RESID 50 (N): N 120.998 120.998 118.208 2.790 RESID 50 (N): HA 4.485 4.485 4.391 0.094 RESID 50 (N): CA 56.093 56.093 56.196 -0.103 RESID 50 (N): CB 38.101 38.101 37.423 0.678 RESID 50 (N): H 8.265 8.265 8.214 0.051 RESID 51 (C): N 119.531 119.531 119.019 0.512 RESID 51 (C): HA 4.595 4.595 4.233 0.362 RESID 51 (C): CA 55.630 55.630 62.687 -7.057 RESID 51 (C): CB 35.660 35.660 25.909 9.751 RESID 51 (C): H 8.752 8.752 8.051 0.701 RESID 52 (L): N 123.746 123.746 121.530 2.216 RESID 52 (L): HA 4.016 4.016 3.900 0.116 RESID 52 (L): CA 57.636 57.636 58.205 -0.569 RESID 52 (L): CB 41.128 41.128 41.846 -0.718 RESID 52 (L): H 8.576 8.576 8.523 0.053 RESID 53 (K): N 121.121 121.121 119.755 1.366 RESID 53 (K): HA 4.044 4.044 3.885 0.159 RESID 53 (K): CA 58.965 58.965 59.899 -0.934 RESID 53 (K): CB 32.663 32.663 32.347 0.316 RESID 53 (K): H 8.398 8.398 8.635 -0.237 RESID 54 (S): N 114.194 114.194 113.062 1.132 RESID 54 (S): HA 4.257 4.257 4.288 -0.031 RESID 54 (S): CA 60.520 60.520 60.453 0.067 RESID 54 (S): CB 62.229 62.229 63.085 -0.856 RESID 54 (S): H 7.972 7.972 7.842 0.130 RESID 55 (A): N 124.997 124.997 123.673 1.324 RESID 55 (A): HA 4.138 4.138 4.211 -0.073 RESID 55 (A): CA 54.118 54.118 54.490 -0.372 RESID 55 (A): CB 16.630 16.630 18.390 -1.760 RESID 55 (A): H 8.317 8.317 7.165 1.152 RESID 56 (A): N 119.526 119.526 120.370 -0.844 RESID 56 (A): HA 3.909 3.909 4.105 -0.196 RESID 56 (A): CA 54.220 54.220 53.971 0.249 RESID 56 (A): CB 16.183 16.183 18.385 -2.202 RESID 56 (A): H 8.419 8.419 8.693 -0.274 RESID 57 (G): N 102.346 102.346 106.209 -3.863 RESID 57 (G): CA 45.331 45.331 46.309 -0.978 RESID 57 (G): H 7.766 7.766 7.933 -0.167 RESID 58 (S): N 114.542 114.542 114.496 0.046 RESID 58 (S): HA 4.570 4.570 4.423 0.147 RESID 58 (S): CA 58.053 58.053 58.241 -0.188 RESID 58 (S): CB 63.586 63.586 63.768 -0.182 RESID 58 (S): H 7.644 7.644 7.583 0.061 RESID 59 (I): N 123.033 123.033 125.322 -2.289 RESID 59 (I): HA 4.135 4.135 4.062 0.073 RESID 59 (I): CA 60.213 60.213 61.266 -1.053 RESID 59 (I): CB 37.490 37.490 37.954 -0.464 RESID 59 (I): H 7.217 7.217 7.769 -0.552 RESID 60 (T): N 123.206 123.206 123.187 0.019 RESID 60 (T): HA 4.042 4.042 4.298 -0.256 RESID 60 (T): CA 64.017 64.017 62.644 1.373 RESID 60 (T): CB 68.029 68.029 69.057 -1.028 RESID 60 (T): H 8.316 8.316 8.511 -0.195 RESID 61 (K): N 120.529 120.529 123.872 -3.343 RESID 61 (K): HA 4.245 4.245 3.982 0.263 RESID 61 (K): CA 54.976 54.976 56.862 -1.886 RESID 61 (K): CB 29.834 29.834 30.671 -0.837 RESID 61 (K): H 8.363 8.363 8.713 -0.350 RESID 62 (L): N 120.294 120.294 120.962 -0.668 RESID 62 (L): HA 3.851 3.851 4.105 -0.254 RESID 62 (L): CA 55.417 55.417 55.744 -0.327 RESID 62 (L): CB 41.890 41.890 42.775 -0.885 RESID 62 (L): H 7.281 7.281 7.993 -0.712 RESID 63 (N): N 127.060 127.060 124.591 2.469 RESID 63 (N): HA 4.911 4.911 4.915 -0.004 RESID 63 (N): CA 51.736 51.736 52.321 -0.585 RESID 63 (N): CB 37.757 37.757 39.543 -1.786 RESID 63 (N): H 9.140 9.140 8.858 0.282 RESID 64 (T): N 120.092 120.092 119.740 0.352 RESID 64 (T): HA 3.858 3.858 3.940 -0.082 RESID 64 (T): CA 64.785 64.785 65.886 -1.101 RESID 64 (T): CB 67.348 67.348 68.824 -1.476 RESID 64 (T): H 8.591 8.591 8.667 -0.076 RESID 65 (N): N 122.671 122.671 120.251 2.420 RESID 65 (N): HA 4.528 4.528 4.487 0.041 RESID 65 (N): CA 55.665 55.665 56.263 -0.598 RESID 65 (N): CB 36.803 36.803 38.024 -1.221 RESID 65 (N): H 8.214 8.214 8.070 0.144 RESID 66 (N): N 123.244 123.244 119.013 4.231 RESID 66 (N): HA 4.363 4.363 4.361 0.002 RESID 66 (N): CA 54.303 54.303 55.356 -1.053 RESID 66 (N): CB 34.749 34.749 37.764 -3.015 RESID 66 (N): H 8.554 8.554 7.707 0.847 RESID 67 (A): N 122.056 122.056 122.473 -0.417 RESID 67 (A): HA 3.915 3.915 3.973 -0.058 RESID 67 (A): CA 55.051 55.051 54.577 0.474 RESID 67 (A): CB 16.949 16.949 18.470 -1.521 RESID 67 (A): H 8.247 8.247 8.252 -0.005 RESID 68 (A): N 117.452 117.452 119.619 -2.167 RESID 68 (A): HA 4.289 4.289 4.077 0.212 RESID 68 (A): CA 53.535 53.535 54.041 -0.506 RESID 68 (A): CB 17.509 17.509 19.441 -1.932 RESID 68 (A): H 7.729 7.729 7.552 0.177 RESID 69 (A): N 118.674 118.674 121.779 -3.105 RESID 69 (A): HA 4.367 4.367 4.219 0.148 RESID 69 (A): CA 52.213 52.213 54.509 -2.296 RESID 69 (A): CB 18.770 18.770 18.321 0.449 RESID 69 (A): H 7.793 7.793 7.584 0.209 RESID 70 (L): N 117.440 117.440 121.705 -4.265 RESID 70 (L): HA 4.200 4.200 4.473 -0.273 RESID 70 (L): CA 60.036 60.036 59.565 0.471 RESID 70 (L): CB 38.800 38.800 39.727 -0.927 RESID 70 (L): H 7.622 7.622 7.720 -0.098 RESID 71 (P): HA 3.903 3.903 4.313 -0.410 RESID 71 (P): CA 66.495 66.495 66.094 0.401 RESID 71 (P): CB 29.877 29.877 31.014 -1.137 RESID 72 (G): N 106.133 106.133 107.126 -0.993 RESID 72 (G): CA 46.421 46.421 46.750 -0.329 RESID 72 (G): H 8.435 8.435 7.984 0.451 RESID 73 (K): N 121.515 121.515 119.762 1.753 RESID 73 (K): HA 4.197 4.197 4.266 -0.069 RESID 73 (K): CA 57.499 57.499 58.095 -0.596 RESID 73 (K): CB 31.999 31.999 32.583 -0.584 RESID 73 (K): H 8.409 8.409 8.165 0.244 RESID 74 (C): N 114.783 114.783 116.215 -1.432 RESID 74 (C): HA 4.949 4.949 4.566 0.383 RESID 74 (C): CA 51.661 51.661 58.384 -6.723 RESID 74 (C): CB 34.763 34.763 26.342 8.421 RESID 74 (C): H 7.848 7.848 7.647 0.201 RESID 75 (G): N 109.635 109.635 107.687 1.948 RESID 75 (G): CA 45.896 45.896 45.629 0.267 RESID 75 (G): H 7.958 7.958 7.575 0.383 RESID 76 (V): N 115.877 115.877 119.031 -3.154 RESID 76 (V): HA 4.457 4.457 4.248 0.209 RESID 76 (V): CA 58.986 58.986 60.713 -1.727 RESID 76 (V): CB 33.598 33.598 33.232 0.366 RESID 76 (V): H 8.156 8.156 7.912 0.244 RESID 77 (N): N 121.422 121.422 126.419 -4.997 RESID 77 (N): HA 4.829 4.829 4.857 -0.028 RESID 77 (N): CA 51.789 51.789 52.093 -0.303 RESID 77 (N): CB 39.118 39.118 40.108 -0.990 RESID 77 (N): H 8.398 8.398 8.396 0.002 RESID 78 (I): N 119.375 119.375 117.689 1.686 RESID 78 (I): HA 4.640 4.640 4.567 0.073 RESID 78 (I): CA 57.185 57.185 57.044 0.141 RESID 78 (I): CB 39.656 39.656 37.940 1.716 RESID 78 (I): H 8.022 8.022 8.212 -0.190 RESID 79 (P): HA 4.601 4.601 4.188 0.413 RESID 79 (P): CA 62.877 62.877 64.344 -1.467 RESID 79 (P): CB 29.833 29.833 31.592 -1.759 RESID 80 (Y): N 115.555 115.555 117.690 -2.135 RESID 80 (Y): HA 4.782 4.782 4.668 0.114 RESID 80 (Y): CA 54.030 54.030 55.918 -1.888 RESID 80 (Y): CB 39.347 39.347 40.353 -1.006 RESID 80 (Y): H 6.743 6.743 7.365 -0.622 RESID 81 (K): N 117.339 117.339 118.647 -1.308 RESID 81 (K): HA 4.502 4.502 4.607 -0.105 RESID 81 (K): CA 53.866 53.866 54.570 -0.704 RESID 81 (K): CB 33.442 33.442 34.270 -0.828 RESID 81 (K): H 8.334 8.334 8.557 -0.223 RESID 82 (I): N 126.103 126.103 120.638 5.465 RESID 82 (I): HA 3.972 3.972 4.412 -0.440 RESID 82 (I): CA 61.457 61.457 61.254 0.203 RESID 82 (I): CB 35.692 35.692 37.471 -1.778 RESID 82 (I): H 9.201 9.201 8.576 0.625 RESID 83 (S): N 119.780 119.780 120.039 -0.259 RESID 83 (S): HA 4.570 4.570 4.798 -0.228 RESID 83 (S): CA 55.560 55.560 57.695 -2.135 RESID 83 (S): CB 63.852 63.852 65.826 -1.974 RESID 83 (S): H 7.421 7.421 7.758 -0.337 RESID 84 (T): N 113.742 113.742 112.358 1.384 RESID 84 (T): HA 4.240 4.240 4.348 -0.108 RESID 84 (T): CA 63.400 63.400 63.560 -0.160 RESID 84 (T): CB 67.971 67.971 68.801 -0.830 RESID 84 (T): H 8.703 8.703 8.434 0.269 RESID 85 (T): N 108.994 108.994 113.350 -4.356 RESID 85 (T): HA 4.441 4.441 4.528 -0.087 RESID 85 (T): CA 60.606 60.606 60.647 -0.041 RESID 85 (T): CB 68.446 68.446 68.910 -0.465 RESID 85 (T): H 8.034 8.034 7.567 0.467 RESID 86 (T): N 120.666 120.666 118.060 2.606 RESID 86 (T): HA 3.869 3.869 4.469 -0.600 RESID 86 (T): CA 63.395 63.395 61.588 1.807 RESID 86 (T): CB 69.597 69.597 70.893 -1.296 RESID 86 (T): H 7.094 7.094 7.976 -0.882 RESID 87 (N): N 124.625 124.625 123.330 1.295 RESID 87 (N): HA 4.864 4.864 4.819 0.045 RESID 87 (N): CA 50.689 50.689 52.157 -1.468 RESID 87 (N): CB 37.072 37.072 38.935 -1.863 RESID 87 (N): H 8.758 8.758 8.552 0.206 RESID 88 (C): N 123.141 123.141 119.889 3.252 RESID 88 (C): HA 4.283 4.283 3.819 0.464 RESID 88 (C): CA 55.921 55.921 58.329 -2.408 RESID 88 (C): CB 38.389 38.389 26.422 11.967 RESID 88 (C): H 8.787 8.787 8.584 0.203 RESID 89 (N): N 115.215 115.215 119.359 -4.144 RESID 89 (N): HA 4.640 4.640 4.584 0.056 RESID 89 (N): CA 54.137 54.137 54.761 -0.624 RESID 89 (N): CB 37.733 37.733 38.895 -1.162 RESID 89 (N): H 8.354 8.354 7.977 0.377 RESID 90 (T): N 107.951 107.951 114.475 -6.524 RESID 90 (T): HA 4.436 4.436 4.377 0.059 RESID 90 (T): CA 60.400 60.400 61.193 -0.793 RESID 90 (T): CB 68.312 68.312 67.850 0.461 RESID 90 (T): H 7.426 7.426 7.741 -0.315 RESID 91 (V): N 122.911 122.911 122.919 -0.008 RESID 91 (V): HA 3.757 3.757 4.125 -0.368 RESID 91 (V): CA 61.847 61.847 62.549 -0.702 RESID 91 (V): CB 31.984 31.984 32.254 -0.270 RESID 91 (V): H 6.937 6.937 7.236 -0.299 RESID 92 (K): N 126.987 126.987 128.063 -1.076 RESID 92 (K): HA 4.381 4.381 4.533 -0.152 RESID 92 (K): CA 54.742 54.742 56.077 -1.335 RESID 92 (K): CB 31.422 31.422 32.463 -1.041 RESID 92 (K): H 8.204 8.204 8.540 -0.336 N HA C CA CB H RESID 3 (S): -3.083 0.341 ----- -4.548 -0.574 -0.580 RESID 4 (C): 5.759 0.042 ----- -4.697 3.847 1.045 RESID 5 (G): 0.751 ----- ----- -1.790 ----- 0.090 RESID 6 (A): 3.048 0.139 ----- -0.286 -0.974 -0.436 RESID 7 (V): -0.622 -0.078 ----- 1.018 -0.466 0.309 RESID 8 (T): -2.951 -0.240 ----- -1.130 -0.866 -0.189 RESID 9 (S): -0.239 0.088 ----- -0.316 -1.074 0.328 RESID 10 (D): 1.705 -0.091 ----- -0.342 -2.691 0.578 RESID 11 (L): -6.290 0.341 ----- -4.015 0.165 0.116 RESID 12 (S): 3.002 0.125 ----- -1.050 -0.064 -0.004 RESID 13 (P): ----- 0.373 ----- -0.441 -1.053 ----- RESID 14 (C): -2.921 0.377 ----- -7.504 14.834 1.165 RESID 15 (L): 0.343 0.104 ----- 0.909 -1.269 -0.297 RESID 16 (T): -0.537 -0.013 ----- -1.149 -1.070 0.869 RESID 17 (Y): 1.107 -0.029 ----- -0.698 0.260 -0.591 RESID 18 (L): 1.733 -0.123 ----- 0.156 -0.876 0.642 RESID 19 (T): -1.531 0.415 ----- -2.302 -1.042 -0.177 RESID 20 (G): -2.024 ----- ----- -0.280 ----- 0.206 RESID 21 (G): 0.291 ----- ----- 0.259 ----- 0.557 RESID 22 (P): ----- 0.137 ----- -1.543 -0.499 ----- RESID 23 (G): -1.625 ----- ----- -1.129 ----- 0.489 RESID 24 (P): ----- 0.413 ----- -1.585 1.110 ----- RESID 25 (S): 1.096 0.244 ----- -0.822 -1.392 0.605 RESID 26 (P): ----- 0.042 ----- -0.546 -1.153 ----- RESID 27 (Q): -0.782 0.028 ----- -0.043 -1.499 0.349 RESID 28 (C): 0.070 0.224 ----- -3.899 10.566 0.111 RESID 29 (C): -3.983 0.584 ----- -9.219 6.071 0.364 RESID 30 (G): 0.857 ----- ----- -0.889 ----- 0.791 RESID 31 (G): 2.191 ----- ----- 0.193 ----- 0.250 RESID 32 (V): -1.603 -0.015 ----- -0.308 -0.268 -0.250 RESID 33 (K): -0.097 0.003 ----- -0.226 -0.575 0.470 RESID 34 (K): -0.022 -0.122 ----- 0.021 -0.064 0.730 RESID 35 (L): 0.350 0.081 ----- -0.318 -1.462 0.166 RESID 36 (L): -0.962 0.045 ----- -1.419 -1.331 0.221 RESID 37 (A): -0.527 0.058 ----- -0.946 -1.113 0.007 RESID 38 (A): -1.587 0.020 ----- -0.536 -1.359 -0.544 RESID 39 (A): 2.252 -0.054 ----- -1.210 -3.081 0.316 RESID 40 (N): -2.490 0.192 ----- -0.732 -0.402 -0.092 RESID 41 (T): -2.304 0.144 ----- -2.085 0.729 0.105 RESID 42 (T): 5.022 -0.573 ----- 1.334 -1.419 0.965 RESID 43 (P): ----- 0.240 ----- -0.999 -1.222 ----- RESID 44 (D): 0.358 0.169 ----- -0.709 -0.312 -0.410 RESID 45 (R): 2.801 -0.244 ----- 0.015 -1.754 0.919 RESID 46 (Q): 1.147 -0.242 ----- -0.275 -1.481 -0.017 RESID 47 (A): 0.100 0.382 ----- -0.841 -0.851 0.554 RESID 48 (A): 1.140 -0.121 ----- -0.040 -1.876 0.864 RESID 49 (C): -0.785 0.108 ----- -3.910 10.421 -0.283 RESID 50 (N): 2.790 0.094 ----- -0.103 0.678 0.051 RESID 51 (C): 0.512 0.362 ----- -7.057 9.751 0.701 RESID 52 (L): 2.216 0.116 ----- -0.569 -0.718 0.053 RESID 53 (K): 1.366 0.159 ----- -0.934 0.316 -0.237 RESID 54 (S): 1.132 -0.031 ----- 0.067 -0.856 0.130 RESID 55 (A): 1.324 -0.073 ----- -0.372 -1.760 1.152 RESID 56 (A): -0.844 -0.196 ----- 0.249 -2.202 -0.274 RESID 57 (G): -3.863 ----- ----- -0.978 ----- -0.167 RESID 58 (S): 0.046 0.147 ----- -0.188 -0.182 0.061 RESID 59 (I): -2.289 0.073 ----- -1.053 -0.464 -0.552 RESID 60 (T): 0.019 -0.256 ----- 1.373 -1.028 -0.195 RESID 61 (K): -3.343 0.263 ----- -1.886 -0.837 -0.350 RESID 62 (L): -0.668 -0.254 ----- -0.327 -0.885 -0.712 RESID 63 (N): 2.469 -0.004 ----- -0.585 -1.786 0.282 RESID 64 (T): 0.352 -0.082 ----- -1.101 -1.476 -0.076 RESID 65 (N): 2.420 0.041 ----- -0.598 -1.221 0.144 RESID 66 (N): 4.231 0.002 ----- -1.053 -3.015 0.847 RESID 67 (A): -0.417 -0.058 ----- 0.474 -1.521 -0.005 RESID 68 (A): -2.167 0.212 ----- -0.506 -1.932 0.177 RESID 69 (A): -3.105 0.148 ----- -2.296 0.449 0.209 RESID 70 (L): -4.265 -0.273 ----- 0.471 -0.927 -0.098 RESID 71 (P): ----- -0.410 ----- 0.401 -1.137 ----- RESID 72 (G): -0.993 ----- ----- -0.329 ----- 0.451 RESID 73 (K): 1.753 -0.069 ----- -0.596 -0.584 0.244 RESID 74 (C): -1.432 0.383 ----- -6.723 8.421 0.201 RESID 75 (G): 1.948 ----- ----- 0.267 ----- 0.383 RESID 76 (V): -3.154 0.209 ----- -1.727 0.366 0.244 RESID 77 (N): -4.997 -0.028 ----- -0.303 -0.990 0.002 RESID 78 (I): 1.686 0.073 ----- 0.141 1.716 -0.190 RESID 79 (P): ----- 0.413 ----- -1.467 -1.759 ----- RESID 80 (Y): -2.135 0.114 ----- -1.888 -1.006 -0.622 RESID 81 (K): -1.308 -0.105 ----- -0.704 -0.828 -0.223 RESID 82 (I): 5.465 -0.440 ----- 0.203 -1.778 0.625 RESID 83 (S): -0.259 -0.228 ----- -2.135 -1.974 -0.337 RESID 84 (T): 1.384 -0.108 ----- -0.160 -0.830 0.269 RESID 85 (T): -4.356 -0.087 ----- -0.041 -0.465 0.467 RESID 86 (T): 2.606 -0.600 ----- 1.807 -1.296 -0.882 RESID 87 (N): 1.295 0.045 ----- -1.468 -1.863 0.206 RESID 88 (C): 3.252 0.464 ----- -2.408 11.967 0.203 RESID 89 (N): -4.144 0.056 ----- -0.624 -1.162 0.377 RESID 90 (T): -6.524 0.059 ----- -0.793 0.461 -0.315 RESID 91 (V): -0.008 -0.368 ----- -0.702 -0.270 -0.299 RESID 92 (K): -1.076 -0.152 ----- -1.335 -1.041 -0.336 DATA CS_STAT_INFO N RMS: 2.484 ppm Count: 84 Average Difference: 0.197 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 100 Average Difference: -0.072 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.145 ppm Count: 91 Average Difference: 1.114 +/- 1.843 ppm DATA CS_STAT_INFO CB RMS: 3.345 ppm Count: 82 Average Difference: -0.114 +/- 3.363 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 84 Average Difference: -0.143 +/- 0.449 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 120.562 0.482 RESID 2 (I): HA 4.322 4.322 4.152 0.170 RESID 2 (I): CA 58.816 58.816 61.840 -3.024 RESID 2 (I): CB 38.202 38.202 37.606 0.596 RESID 2 (I): H 8.570 8.570 8.589 -0.019 RESID 3 (S): N 120.308 120.308 123.139 -2.831 RESID 3 (S): HA 4.785 4.785 4.474 0.311 RESID 3 (S): CA 55.188 55.188 59.525 -4.337 RESID 3 (S): CB 63.880 63.880 64.374 -0.494 RESID 3 (S): H 8.335 8.335 8.870 -0.535 RESID 4 (C): N 122.758 122.758 116.082 6.676 RESID 4 (C): HA 4.629 4.629 4.608 0.021 RESID 4 (C): CA 54.637 54.637 59.372 -4.735 RESID 4 (C): CB 32.296 32.296 28.502 3.794 RESID 4 (C): H 9.388 9.388 8.380 1.008 RESID 5 (G): N 110.873 110.873 110.035 0.838 RESID 5 (G): CA 46.355 46.355 48.023 -1.668 RESID 5 (G): H 8.836 8.836 8.913 -0.077 RESID 6 (A): N 125.059 125.059 121.580 3.479 RESID 6 (A): HA 4.266 4.266 4.137 0.129 RESID 6 (A): CA 53.833 53.833 53.834 -0.000 RESID 6 (A): CB 17.580 17.580 18.536 -0.956 RESID 6 (A): H 7.591 7.591 8.027 -0.436 RESID 7 (V): N 117.520 117.520 117.591 -0.071 RESID 7 (V): HA 3.756 3.756 3.746 0.010 RESID 7 (V): CA 65.367 65.367 65.634 -0.267 RESID 7 (V): CB 30.893 30.893 31.738 -0.845 RESID 7 (V): H 7.614 7.614 7.264 0.350 RESID 8 (T): N 113.545 113.545 115.763 -2.218 RESID 8 (T): HA 3.742 3.742 3.966 -0.224 RESID 8 (T): CA 65.911 65.911 67.031 -1.120 RESID 8 (T): CB 67.643 67.643 68.474 -0.831 RESID 8 (T): H 8.337 8.337 8.393 -0.056 RESID 9 (S): N 116.994 116.994 117.521 -0.527 RESID 9 (S): HA 4.302 4.302 4.232 0.070 RESID 9 (S): CA 61.027 61.027 61.581 -0.555 RESID 9 (S): CB 62.046 62.046 62.973 -0.927 RESID 9 (S): H 7.902 7.902 7.535 0.367 RESID 10 (D): N 122.236 122.236 121.170 1.066 RESID 10 (D): HA 4.496 4.496 4.614 -0.118 RESID 10 (D): CA 55.883 55.883 56.178 -0.295 RESID 10 (D): CB 38.121 38.121 40.705 -2.584 RESID 10 (D): H 8.357 8.357 7.789 0.568 RESID 11 (L): N 114.751 114.751 120.937 -6.186 RESID 11 (L): HA 4.310 4.310 3.972 0.338 RESID 11 (L): CA 53.691 53.691 57.674 -3.983 RESID 11 (L): CB 41.925 41.925 41.765 0.160 RESID 11 (L): H 7.721 7.721 7.585 0.136 RESID 12 (S): N 118.323 118.323 115.376 2.947 RESID 12 (S): HA 4.367 4.367 4.269 0.098 RESID 12 (S): CA 63.064 63.064 64.085 -1.020 RESID 12 (S): CB 61.381 61.381 61.290 0.091 RESID 12 (S): H 7.808 7.808 7.762 0.046 RESID 13 (P): HA 4.774 4.774 4.400 0.374 RESID 13 (P): CA 64.150 64.150 64.559 -0.409 RESID 13 (P): CB 30.582 30.582 31.593 -1.011 RESID 14 (C): N 113.894 113.894 117.610 -3.716 RESID 14 (C): HA 4.901 4.901 4.494 0.407 RESID 14 (C): CA 53.613 53.613 60.724 -7.111 RESID 14 (C): CB 41.164 41.164 26.419 14.745 RESID 14 (C): H 8.800 8.800 7.645 1.155 RESID 15 (L): N 122.998 122.998 122.724 0.274 RESID 15 (L): HA 3.948 3.948 3.859 0.089 RESID 15 (L): CA 59.269 59.269 58.579 0.690 RESID 15 (L): CB 40.337 40.337 41.764 -1.427 RESID 15 (L): H 8.037 8.037 8.372 -0.335 RESID 16 (T): N 112.778 112.778 113.173 -0.395 RESID 16 (T): HA 3.923 3.923 3.933 -0.010 RESID 16 (T): CA 65.499 65.499 66.324 -0.825 RESID 16 (T): CB 67.771 67.771 68.829 -1.058 RESID 16 (T): H 8.575 8.575 7.792 0.783 RESID 17 (Y): N 123.047 123.047 122.158 0.889 RESID 17 (Y): HA 4.440 4.440 4.442 -0.002 RESID 17 (Y): CA 58.730 58.730 60.505 -1.775 RESID 17 (Y): CB 38.669 38.669 38.710 -0.041 RESID 17 (Y): H 7.441 7.441 7.890 -0.449 RESID 18 (L): N 120.016 120.016 118.315 1.701 RESID 18 (L): HA 3.846 3.846 3.962 -0.116 RESID 18 (L): CA 56.594 56.594 56.461 0.133 RESID 18 (L): CB 40.792 40.792 41.776 -0.984 RESID 18 (L): H 8.878 8.878 8.357 0.521 RESID 19 (T): N 105.866 105.866 106.949 -1.083 RESID 19 (T): HA 4.776 4.776 4.301 0.475 RESID 19 (T): CA 60.526 60.526 62.596 -2.070 RESID 19 (T): CB 68.447 68.447 69.909 -1.462 RESID 19 (T): H 7.593 7.593 7.772 -0.179 RESID 20 (G): N 107.211 107.211 110.083 -2.872 RESID 20 (G): CA 44.570 44.570 44.809 -0.239 RESID 20 (G): H 7.718 7.718 7.416 0.302 RESID 21 (G): N 110.612 110.612 110.056 0.556 RESID 21 (G): CA 43.706 43.706 43.361 0.345 RESID 21 (G): H 8.399 8.399 7.792 0.607 RESID 22 (P): HA 4.640 4.640 4.524 0.116 RESID 22 (P): CA 62.058 62.058 63.616 -1.558 RESID 22 (P): CB 31.882 31.882 32.353 -0.471 RESID 23 (G): N 106.414 106.414 108.722 -2.308 RESID 23 (G): CA 42.986 42.986 44.648 -1.662 RESID 23 (G): H 8.292 8.292 7.991 0.301 RESID 24 (P): HA 4.051 4.051 3.802 0.249 RESID 24 (P): CA 60.514 60.514 62.170 -1.656 RESID 24 (P): CB 33.201 33.201 31.777 1.424 RESID 25 (S): N 120.709 120.709 119.585 1.124 RESID 25 (S): HA 4.728 4.728 4.531 0.197 RESID 25 (S): CA 55.570 55.570 56.414 -0.844 RESID 25 (S): CB 62.287 62.287 63.742 -1.455 RESID 25 (S): H 8.842 8.842 8.280 0.562 RESID 26 (P): HA 4.325 4.325 4.269 0.056 RESID 26 (P): CA 64.750 64.750 65.250 -0.500 RESID 26 (P): CB 30.837 30.837 32.001 -1.164 RESID 27 (Q): N 117.621 117.621 118.256 -0.635 RESID 27 (Q): HA 4.146 4.146 4.112 0.034 RESID 27 (Q): CA 58.985 58.985 58.829 0.156 RESID 27 (Q): CB 26.697 26.697 28.264 -1.567 RESID 27 (Q): H 8.622 8.622 8.301 0.321 RESID 28 (C): N 119.880 119.880 119.729 0.151 RESID 28 (C): HA 4.381 4.381 4.169 0.212 RESID 28 (C): CA 58.300 58.300 62.070 -3.770 RESID 28 (C): CB 36.572 36.572 25.936 10.636 RESID 28 (C): H 8.107 8.107 7.940 0.167 RESID 29 (C): N 116.049 116.049 119.985 -3.936 RESID 29 (C): HA 4.676 4.676 4.056 0.620 RESID 29 (C): CA 54.207 54.207 63.361 -9.154 RESID 29 (C): CB 32.154 32.154 26.061 6.093 RESID 29 (C): H 8.279 8.279 7.881 0.398 RESID 30 (G): N 108.311 108.311 107.405 0.906 RESID 30 (G): CA 46.450 46.450 47.285 -0.835 RESID 30 (G): H 8.790 8.790 7.988 0.802 RESID 31 (G): N 112.061 112.061 110.098 1.963 RESID 31 (G): CA 46.754 46.754 46.404 0.351 RESID 31 (G): H 7.968 7.968 7.673 0.295 RESID 32 (V): N 121.447 121.447 123.083 -1.636 RESID 32 (V): HA 3.567 3.567 3.442 0.125 RESID 32 (V): CA 65.906 65.906 66.833 -0.927 RESID 32 (V): CB 30.984 30.984 31.632 -0.648 RESID 32 (V): H 8.129 8.129 8.450 -0.321 RESID 33 (K): N 117.852 117.852 118.008 -0.156 RESID 33 (K): HA 3.867 3.867 3.951 -0.084 RESID 33 (K): CA 59.856 59.856 59.522 0.334 RESID 33 (K): CB 31.515 31.515 31.957 -0.442 RESID 33 (K): H 8.300 8.300 7.821 0.479 RESID 34 (K): N 120.312 120.312 120.555 -0.243 RESID 34 (K): HA 4.012 4.012 4.115 -0.103 RESID 34 (K): CA 58.962 58.962 59.177 -0.215 RESID 34 (K): CB 32.139 32.139 32.481 -0.342 RESID 34 (K): H 7.940 7.940 7.402 0.538 RESID 35 (L): N 121.249 121.249 120.139 1.110 RESID 35 (L): HA 4.135 4.135 4.064 0.071 RESID 35 (L): CA 57.427 57.427 57.696 -0.269 RESID 35 (L): CB 40.642 40.642 42.239 -1.597 RESID 35 (L): H 7.904 7.904 7.703 0.201 RESID 36 (L): N 117.131 117.131 115.853 1.278 RESID 36 (L): HA 4.120 4.120 4.329 -0.208 RESID 36 (L): CA 56.215 56.215 56.583 -0.368 RESID 36 (L): CB 40.640 40.640 42.228 -1.588 RESID 36 (L): H 7.889 7.889 7.586 0.303 RESID 37 (A): N 120.483 120.483 122.087 -1.604 RESID 37 (A): HA 4.214 4.214 4.162 0.052 RESID 37 (A): CA 53.148 53.148 53.859 -0.711 RESID 37 (A): CB 17.492 17.492 18.634 -1.142 RESID 37 (A): H 7.970 7.970 7.824 0.146 RESID 38 (A): N 118.293 118.293 119.005 -0.712 RESID 38 (A): HA 4.276 4.276 4.333 -0.057 RESID 38 (A): CA 52.154 52.154 52.408 -0.254 RESID 38 (A): CB 18.077 18.077 19.417 -1.340 RESID 38 (A): H 7.363 7.363 7.740 -0.377 RESID 39 (A): N 121.254 121.254 120.922 0.332 RESID 39 (A): HA 4.518 4.518 4.881 -0.363 RESID 39 (A): CA 49.935 49.935 51.272 -1.337 RESID 39 (A): CB 16.949 16.949 19.132 -2.183 RESID 39 (A): H 7.395 7.395 7.169 0.226 RESID 40 (N): N 119.862 119.862 120.632 -0.770 RESID 40 (N): HA 4.940 4.940 4.613 0.327 RESID 40 (N): CA 53.048 53.048 54.554 -1.506 RESID 40 (N): CB 39.671 39.671 38.985 0.686 RESID 40 (N): H 8.763 8.763 8.738 0.025 RESID 41 (T): N 108.589 108.589 109.176 -0.587 RESID 41 (T): HA 4.703 4.703 4.471 0.232 RESID 41 (T): CA 58.955 58.955 60.573 -1.618 RESID 41 (T): CB 71.590 71.590 71.118 0.472 RESID 41 (T): H 7.694 7.694 7.698 -0.004 RESID 42 (T): N 119.270 119.270 114.574 4.696 RESID 42 (T): HA 3.971 3.971 4.352 -0.381 RESID 42 (T): CA 68.368 68.368 66.892 1.476 RESID 42 (T): CB 65.706 65.706 66.712 -1.006 RESID 42 (T): H 9.330 9.330 8.430 0.900 RESID 43 (P): HA 4.405 4.405 4.130 0.275 RESID 43 (P): CA 65.149 65.149 66.622 -1.473 RESID 43 (P): CB 30.185 30.185 31.229 -1.044 RESID 44 (D): N 117.439 117.439 116.977 0.462 RESID 44 (D): HA 4.615 4.615 4.378 0.237 RESID 44 (D): CA 56.507 56.507 57.364 -0.857 RESID 44 (D): CB 39.964 39.964 40.359 -0.395 RESID 44 (D): H 7.353 7.353 7.788 -0.435 RESID 45 (R): N 122.345 122.345 119.312 3.033 RESID 45 (R): HA 3.831 3.831 3.968 -0.137 RESID 45 (R): CA 59.464 59.464 59.548 -0.084 RESID 45 (R): CB 28.530 28.530 30.088 -1.558 RESID 45 (R): H 8.466 8.466 7.471 0.995 RESID 46 (Q): N 120.475 120.475 118.750 1.725 RESID 46 (Q): HA 3.764 3.764 3.944 -0.180 RESID 46 (Q): CA 58.848 58.848 59.085 -0.237 RESID 46 (Q): CB 27.261 27.261 28.370 -1.109 RESID 46 (Q): H 8.214 8.214 8.401 -0.187 RESID 47 (A): N 122.392 122.392 122.287 0.105 RESID 47 (A): HA 4.272 4.272 3.861 0.411 RESID 47 (A): CA 54.427 54.427 55.095 -0.668 RESID 47 (A): CB 17.337 17.337 18.134 -0.797 RESID 47 (A): H 8.150 8.150 7.593 0.557 RESID 48 (A): N 121.429 121.429 120.759 0.670 RESID 48 (A): HA 3.790 3.790 3.843 -0.053 RESID 48 (A): CA 55.381 55.381 55.416 -0.035 RESID 48 (A): CB 16.262 16.262 18.360 -2.098 RESID 48 (A): H 8.633 8.633 7.657 0.976 RESID 49 (C): N 117.491 117.491 117.956 -0.465 RESID 49 (C): HA 4.120 4.120 3.953 0.167 RESID 49 (C): CA 59.720 59.720 63.537 -3.817 RESID 49 (C): CB 35.772 35.772 25.142 10.630 RESID 49 (C): H 7.645 7.645 8.393 -0.748 RESID 50 (N): N 120.998 120.998 118.234 2.764 RESID 50 (N): HA 4.485 4.485 4.407 0.078 RESID 50 (N): CA 56.093 56.093 56.141 -0.048 RESID 50 (N): CB 38.101 38.101 37.538 0.563 RESID 50 (N): H 8.265 8.265 8.088 0.177 RESID 51 (C): N 119.531 119.531 119.038 0.493 RESID 51 (C): HA 4.595 4.595 4.242 0.353 RESID 51 (C): CA 55.630 55.630 62.577 -6.947 RESID 51 (C): CB 35.660 35.660 26.055 9.605 RESID 51 (C): H 8.752 8.752 7.783 0.969 RESID 52 (L): N 123.746 123.746 121.488 2.258 RESID 52 (L): HA 4.016 4.016 3.886 0.130 RESID 52 (L): CA 57.636 57.636 58.264 -0.628 RESID 52 (L): CB 41.128 41.128 41.844 -0.717 RESID 52 (L): H 8.576 8.576 8.615 -0.039 RESID 53 (K): N 121.121 121.121 119.402 1.719 RESID 53 (K): HA 4.044 4.044 3.869 0.175 RESID 53 (K): CA 58.965 58.965 59.876 -0.911 RESID 53 (K): CB 32.663 32.663 32.206 0.457 RESID 53 (K): H 8.398 8.398 8.454 -0.056 RESID 54 (S): N 114.194 114.194 113.339 0.855 RESID 54 (S): HA 4.257 4.257 4.286 -0.029 RESID 54 (S): CA 60.520 60.520 60.709 -0.189 RESID 54 (S): CB 62.229 62.229 63.172 -0.943 RESID 54 (S): H 7.972 7.972 7.759 0.213 RESID 55 (A): N 124.997 124.997 123.776 1.221 RESID 55 (A): HA 4.138 4.138 4.178 -0.040 RESID 55 (A): CA 54.118 54.118 54.500 -0.382 RESID 55 (A): CB 16.630 16.630 18.565 -1.935 RESID 55 (A): H 8.317 8.317 7.181 1.136 RESID 56 (A): N 119.526 119.526 120.415 -0.889 RESID 56 (A): HA 3.909 3.909 4.135 -0.226 RESID 56 (A): CA 54.220 54.220 54.294 -0.073 RESID 56 (A): CB 16.183 16.183 18.341 -2.158 RESID 56 (A): H 8.419 8.419 8.446 -0.027 RESID 57 (G): N 102.346 102.346 105.781 -3.435 RESID 57 (G): CA 45.331 45.331 46.035 -0.704 RESID 57 (G): H 7.766 7.766 7.682 0.084 RESID 58 (S): N 114.542 114.542 114.801 -0.259 RESID 58 (S): HA 4.570 4.570 4.554 0.016 RESID 58 (S): CA 58.053 58.053 57.211 0.842 RESID 58 (S): CB 63.586 63.586 63.447 0.140 RESID 58 (S): H 7.644 7.644 7.604 0.040 RESID 59 (I): N 123.033 123.033 124.227 -1.194 RESID 59 (I): HA 4.135 4.135 4.218 -0.083 RESID 59 (I): CA 60.213 60.213 59.342 0.871 RESID 59 (I): CB 37.490 37.490 37.457 0.033 RESID 59 (I): H 7.217 7.217 7.600 -0.383 RESID 60 (T): N 123.206 123.206 123.409 -0.203 RESID 60 (T): HA 4.042 4.042 4.190 -0.148 RESID 60 (T): CA 64.017 64.017 62.989 1.028 RESID 60 (T): CB 68.029 68.029 68.682 -0.653 RESID 60 (T): H 8.316 8.316 8.572 -0.256 RESID 61 (K): N 120.529 120.529 123.724 -3.195 RESID 61 (K): HA 4.245 4.245 3.932 0.313 RESID 61 (K): CA 54.976 54.976 56.702 -1.726 RESID 61 (K): CB 29.834 29.834 31.172 -1.338 RESID 61 (K): H 8.363 8.363 8.595 -0.232 RESID 62 (L): N 120.294 120.294 121.021 -0.727 RESID 62 (L): HA 3.851 3.851 4.117 -0.266 RESID 62 (L): CA 55.417 55.417 55.783 -0.366 RESID 62 (L): CB 41.890 41.890 42.815 -0.925 RESID 62 (L): H 7.281 7.281 7.902 -0.621 RESID 63 (N): N 127.060 127.060 124.903 2.157 RESID 63 (N): HA 4.911 4.911 4.941 -0.030 RESID 63 (N): CA 51.736 51.736 51.947 -0.211 RESID 63 (N): CB 37.757 37.757 39.495 -1.738 RESID 63 (N): H 9.140 9.140 8.793 0.347 RESID 64 (T): N 120.092 120.092 120.761 -0.669 RESID 64 (T): HA 3.858 3.858 4.014 -0.156 RESID 64 (T): CA 64.785 64.785 65.357 -0.572 RESID 64 (T): CB 67.348 67.348 68.617 -1.269 RESID 64 (T): H 8.591 8.591 8.765 -0.174 RESID 65 (N): N 122.671 122.671 120.007 2.664 RESID 65 (N): HA 4.528 4.528 4.538 -0.010 RESID 65 (N): CA 55.665 55.665 55.809 -0.144 RESID 65 (N): CB 36.803 36.803 37.890 -1.087 RESID 65 (N): H 8.214 8.214 8.094 0.120 RESID 66 (N): N 123.244 123.244 119.068 4.176 RESID 66 (N): HA 4.363 4.363 4.427 -0.064 RESID 66 (N): CA 54.303 54.303 55.465 -1.162 RESID 66 (N): CB 34.749 34.749 37.856 -3.107 RESID 66 (N): H 8.554 8.554 7.664 0.890 RESID 67 (A): N 122.056 122.056 122.493 -0.437 RESID 67 (A): HA 3.915 3.915 4.054 -0.139 RESID 67 (A): CA 55.051 55.051 54.663 0.388 RESID 67 (A): CB 16.949 16.949 18.517 -1.568 RESID 67 (A): H 8.247 8.247 8.249 -0.002 RESID 68 (A): N 117.452 117.452 119.624 -2.172 RESID 68 (A): HA 4.289 4.289 4.118 0.171 RESID 68 (A): CA 53.535 53.535 54.073 -0.538 RESID 68 (A): CB 17.509 17.509 19.455 -1.946 RESID 68 (A): H 7.729 7.729 7.588 0.141 RESID 69 (A): N 118.674 118.674 121.813 -3.139 RESID 69 (A): HA 4.367 4.367 4.230 0.137 RESID 69 (A): CA 52.213 52.213 54.536 -2.323 RESID 69 (A): CB 18.770 18.770 18.371 0.399 RESID 69 (A): H 7.793 7.793 7.640 0.153 RESID 70 (L): N 117.440 117.440 121.761 -4.321 RESID 70 (L): HA 4.200 4.200 4.215 -0.015 RESID 70 (L): CA 60.036 60.036 59.567 0.469 RESID 70 (L): CB 38.800 38.800 39.773 -0.973 RESID 70 (L): H 7.622 7.622 7.866 -0.244 RESID 71 (P): HA 3.903 3.903 4.275 -0.372 RESID 71 (P): CA 66.495 66.495 65.843 0.652 RESID 71 (P): CB 29.877 29.877 31.009 -1.132 RESID 72 (G): N 106.133 106.133 107.147 -1.014 RESID 72 (G): CA 46.421 46.421 46.771 -0.350 RESID 72 (G): H 8.435 8.435 7.980 0.455 RESID 73 (K): N 121.515 121.515 119.736 1.779 RESID 73 (K): HA 4.197 4.197 4.236 -0.039 RESID 73 (K): CA 57.499 57.499 58.078 -0.579 RESID 73 (K): CB 31.999 31.999 32.527 -0.528 RESID 73 (K): H 8.409 8.409 8.102 0.307 RESID 74 (C): N 114.783 114.783 116.091 -1.308 RESID 74 (C): HA 4.949 4.949 4.524 0.425 RESID 74 (C): CA 51.661 51.661 58.275 -6.614 RESID 74 (C): CB 34.763 34.763 26.295 8.468 RESID 74 (C): H 7.848 7.848 7.577 0.271 RESID 75 (G): N 109.635 109.635 107.725 1.910 RESID 75 (G): CA 45.896 45.896 45.640 0.256 RESID 75 (G): H 7.958 7.958 7.523 0.435 RESID 76 (V): N 115.877 115.877 120.659 -4.782 RESID 76 (V): HA 4.457 4.457 4.358 0.099 RESID 76 (V): CA 58.986 58.986 60.307 -1.321 RESID 76 (V): CB 33.598 33.598 32.508 1.090 RESID 76 (V): H 8.156 8.156 7.986 0.170 RESID 77 (N): N 121.422 121.422 124.925 -3.503 RESID 77 (N): HA 4.829 4.829 4.719 0.110 RESID 77 (N): CA 51.789 51.789 52.217 -0.428 RESID 77 (N): CB 39.118 39.118 39.370 -0.251 RESID 77 (N): H 8.398 8.398 8.132 0.266 RESID 78 (I): N 119.375 119.375 117.280 2.095 RESID 78 (I): HA 4.640 4.640 4.335 0.305 RESID 78 (I): CA 57.185 57.185 57.495 -0.310 RESID 78 (I): CB 39.656 39.656 38.384 1.272 RESID 78 (I): H 8.022 8.022 8.074 -0.052 RESID 79 (P): HA 4.601 4.601 4.360 0.241 RESID 79 (P): CA 62.877 62.877 64.247 -1.370 RESID 79 (P): CB 29.833 29.833 31.785 -1.952 RESID 80 (Y): N 115.555 115.555 116.149 -0.594 RESID 80 (Y): HA 4.782 4.782 4.785 -0.003 RESID 80 (Y): CA 54.030 54.030 54.740 -0.710 RESID 80 (Y): CB 39.347 39.347 39.838 -0.491 RESID 80 (Y): H 6.743 6.743 6.884 -0.141 RESID 81 (K): N 117.339 117.339 119.995 -2.656 RESID 81 (K): HA 4.502 4.502 4.590 -0.088 RESID 81 (K): CA 53.866 53.866 55.380 -1.514 RESID 81 (K): CB 33.442 33.442 34.521 -1.079 RESID 81 (K): H 8.334 8.334 8.364 -0.030 RESID 82 (I): N 126.103 126.103 121.008 5.095 RESID 82 (I): HA 3.972 3.972 4.402 -0.430 RESID 82 (I): CA 61.457 61.457 60.773 0.684 RESID 82 (I): CB 35.692 35.692 38.296 -2.604 RESID 82 (I): H 9.201 9.201 8.607 0.594 RESID 83 (S): N 119.780 119.780 121.181 -1.401 RESID 83 (S): HA 4.570 4.570 4.718 -0.148 RESID 83 (S): CA 55.560 55.560 57.894 -2.334 RESID 83 (S): CB 63.852 63.852 64.475 -0.623 RESID 83 (S): H 7.421 7.421 8.130 -0.709 RESID 84 (T): N 113.742 113.742 111.472 2.270 RESID 84 (T): HA 4.240 4.240 4.453 -0.213 RESID 84 (T): CA 63.400 63.400 63.517 -0.117 RESID 84 (T): CB 67.971 67.971 68.424 -0.453 RESID 84 (T): H 8.703 8.703 8.534 0.169 RESID 85 (T): N 108.994 108.994 113.998 -5.004 RESID 85 (T): HA 4.441 4.441 4.570 -0.129 RESID 85 (T): CA 60.606 60.606 60.696 -0.090 RESID 85 (T): CB 68.446 68.446 69.470 -1.024 RESID 85 (T): H 8.034 8.034 7.486 0.548 RESID 86 (T): N 120.666 120.666 119.104 1.562 RESID 86 (T): HA 3.869 3.869 4.390 -0.521 RESID 86 (T): CA 63.395 63.395 62.906 0.489 RESID 86 (T): CB 69.597 69.597 70.021 -0.424 RESID 86 (T): H 7.094 7.094 7.424 -0.330 RESID 87 (N): N 124.625 124.625 122.844 1.781 RESID 87 (N): HA 4.864 4.864 4.919 -0.055 RESID 87 (N): CA 50.689 50.689 52.348 -1.659 RESID 87 (N): CB 37.072 37.072 39.632 -2.560 RESID 87 (N): H 8.758 8.758 8.596 0.162 RESID 88 (C): N 123.141 123.141 121.870 1.271 RESID 88 (C): HA 4.283 4.283 4.207 0.076 RESID 88 (C): CA 55.921 55.921 59.656 -3.735 RESID 88 (C): CB 38.389 38.389 26.896 11.493 RESID 88 (C): H 8.787 8.787 8.860 -0.073 RESID 89 (N): N 115.215 115.215 116.829 -1.614 RESID 89 (N): HA 4.640 4.640 4.763 -0.123 RESID 89 (N): CA 54.137 54.137 55.453 -1.316 RESID 89 (N): CB 37.733 37.733 38.563 -0.830 RESID 89 (N): H 8.354 8.354 8.163 0.191 RESID 90 (T): N 107.951 107.951 111.361 -3.410 RESID 90 (T): HA 4.436 4.436 4.412 0.024 RESID 90 (T): CA 60.400 60.400 61.634 -1.234 RESID 90 (T): CB 68.312 68.312 69.040 -0.728 RESID 90 (T): H 7.426 7.426 7.438 -0.012 RESID 91 (V): N 122.911 122.911 122.713 0.198 RESID 91 (V): HA 3.757 3.757 4.113 -0.356 RESID 91 (V): CA 61.847 61.847 62.333 -0.486 RESID 91 (V): CB 31.984 31.984 32.772 -0.788 RESID 91 (V): H 6.937 6.937 7.555 -0.618 RESID 92 (K): N 126.987 126.987 128.396 -1.409 RESID 92 (K): HA 4.381 4.381 4.425 -0.044 RESID 92 (K): CA 54.742 54.742 56.024 -1.282 RESID 92 (K): CB 31.422 31.422 31.832 -0.410 RESID 92 (K): H 8.204 8.204 8.530 -0.326 N HA C CA CB H RESID 3 (S): -2.831 0.311 ----- -4.337 -0.494 -0.535 RESID 4 (C): 6.676 0.021 ----- -4.735 3.794 1.008 RESID 5 (G): 0.838 ----- ----- -1.668 ----- -0.077 RESID 6 (A): 3.479 0.129 ----- -0.000 -0.956 -0.436 RESID 7 (V): -0.071 0.010 ----- -0.267 -0.845 0.350 RESID 8 (T): -2.218 -0.224 ----- -1.120 -0.831 -0.056 RESID 9 (S): -0.527 0.070 ----- -0.555 -0.927 0.367 RESID 10 (D): 1.066 -0.118 ----- -0.295 -2.584 0.568 RESID 11 (L): -6.186 0.338 ----- -3.983 0.160 0.136 RESID 12 (S): 2.947 0.098 ----- -1.020 0.091 0.046 RESID 13 (P): ----- 0.374 ----- -0.409 -1.011 ----- RESID 14 (C): -3.716 0.407 ----- -7.111 14.745 1.155 RESID 15 (L): 0.274 0.089 ----- 0.690 -1.427 -0.335 RESID 16 (T): -0.395 -0.010 ----- -0.825 -1.058 0.783 RESID 17 (Y): 0.889 -0.002 ----- -1.775 -0.041 -0.449 RESID 18 (L): 1.701 -0.116 ----- 0.133 -0.984 0.521 RESID 19 (T): -1.083 0.475 ----- -2.070 -1.462 -0.179 RESID 20 (G): -2.872 ----- ----- -0.239 ----- 0.302 RESID 21 (G): 0.556 ----- ----- 0.345 ----- 0.607 RESID 22 (P): ----- 0.116 ----- -1.558 -0.471 ----- RESID 23 (G): -2.308 ----- ----- -1.662 ----- 0.301 RESID 24 (P): ----- 0.249 ----- -1.656 1.424 ----- RESID 25 (S): 1.124 0.197 ----- -0.844 -1.455 0.562 RESID 26 (P): ----- 0.056 ----- -0.500 -1.164 ----- RESID 27 (Q): -0.635 0.034 ----- 0.156 -1.567 0.321 RESID 28 (C): 0.151 0.212 ----- -3.770 10.636 0.167 RESID 29 (C): -3.936 0.620 ----- -9.154 6.093 0.398 RESID 30 (G): 0.906 ----- ----- -0.835 ----- 0.802 RESID 31 (G): 1.963 ----- ----- 0.351 ----- 0.295 RESID 32 (V): -1.636 0.125 ----- -0.927 -0.648 -0.321 RESID 33 (K): -0.156 -0.084 ----- 0.334 -0.442 0.479 RESID 34 (K): -0.243 -0.103 ----- -0.215 -0.342 0.538 RESID 35 (L): 1.110 0.071 ----- -0.269 -1.597 0.201 RESID 36 (L): 1.278 -0.208 ----- -0.368 -1.588 0.303 RESID 37 (A): -1.604 0.052 ----- -0.711 -1.142 0.146 RESID 38 (A): -0.712 -0.057 ----- -0.254 -1.340 -0.377 RESID 39 (A): 0.332 -0.363 ----- -1.337 -2.183 0.226 RESID 40 (N): -0.770 0.327 ----- -1.506 0.686 0.025 RESID 41 (T): -0.587 0.232 ----- -1.618 0.472 -0.004 RESID 42 (T): 4.696 -0.381 ----- 1.476 -1.006 0.900 RESID 43 (P): ----- 0.275 ----- -1.473 -1.044 ----- RESID 44 (D): 0.462 0.237 ----- -0.857 -0.395 -0.435 RESID 45 (R): 3.033 -0.137 ----- -0.084 -1.558 0.995 RESID 46 (Q): 1.725 -0.180 ----- -0.237 -1.109 -0.187 RESID 47 (A): 0.105 0.411 ----- -0.668 -0.797 0.557 RESID 48 (A): 0.670 -0.053 ----- -0.035 -2.098 0.976 RESID 49 (C): -0.465 0.167 ----- -3.817 10.630 -0.748 RESID 50 (N): 2.764 0.078 ----- -0.048 0.563 0.177 RESID 51 (C): 0.493 0.353 ----- -6.947 9.605 0.969 RESID 52 (L): 2.258 0.130 ----- -0.628 -0.717 -0.039 RESID 53 (K): 1.719 0.175 ----- -0.911 0.457 -0.056 RESID 54 (S): 0.855 -0.029 ----- -0.189 -0.943 0.213 RESID 55 (A): 1.221 -0.040 ----- -0.382 -1.935 1.136 RESID 56 (A): -0.889 -0.226 ----- -0.073 -2.158 -0.027 RESID 57 (G): -3.435 ----- ----- -0.704 ----- 0.084 RESID 58 (S): -0.259 0.016 ----- 0.842 0.140 0.040 RESID 59 (I): -1.194 -0.083 ----- 0.871 0.033 -0.383 RESID 60 (T): -0.203 -0.148 ----- 1.028 -0.653 -0.256 RESID 61 (K): -3.195 0.313 ----- -1.726 -1.338 -0.232 RESID 62 (L): -0.727 -0.266 ----- -0.366 -0.925 -0.621 RESID 63 (N): 2.157 -0.030 ----- -0.211 -1.738 0.347 RESID 64 (T): -0.669 -0.156 ----- -0.572 -1.269 -0.174 RESID 65 (N): 2.664 -0.010 ----- -0.144 -1.087 0.120 RESID 66 (N): 4.176 -0.064 ----- -1.162 -3.107 0.890 RESID 67 (A): -0.437 -0.139 ----- 0.388 -1.568 -0.002 RESID 68 (A): -2.172 0.171 ----- -0.538 -1.946 0.141 RESID 69 (A): -3.139 0.137 ----- -2.323 0.399 0.153 RESID 70 (L): -4.321 -0.015 ----- 0.469 -0.973 -0.244 RESID 71 (P): ----- -0.372 ----- 0.652 -1.132 ----- RESID 72 (G): -1.014 ----- ----- -0.350 ----- 0.455 RESID 73 (K): 1.779 -0.039 ----- -0.579 -0.528 0.307 RESID 74 (C): -1.308 0.425 ----- -6.614 8.468 0.271 RESID 75 (G): 1.910 ----- ----- 0.256 ----- 0.435 RESID 76 (V): -4.782 0.099 ----- -1.321 1.090 0.170 RESID 77 (N): -3.503 0.110 ----- -0.428 -0.251 0.266 RESID 78 (I): 2.095 0.305 ----- -0.310 1.272 -0.052 RESID 79 (P): ----- 0.241 ----- -1.370 -1.952 ----- RESID 80 (Y): -0.594 -0.003 ----- -0.710 -0.491 -0.141 RESID 81 (K): -2.656 -0.088 ----- -1.514 -1.079 -0.030 RESID 82 (I): 5.095 -0.430 ----- 0.684 -2.604 0.594 RESID 83 (S): -1.401 -0.148 ----- -2.334 -0.623 -0.709 RESID 84 (T): 2.270 -0.213 ----- -0.117 -0.453 0.169 RESID 85 (T): -5.004 -0.129 ----- -0.090 -1.024 0.548 RESID 86 (T): 1.562 -0.521 ----- 0.489 -0.424 -0.330 RESID 87 (N): 1.781 -0.055 ----- -1.659 -2.560 0.162 RESID 88 (C): 1.271 0.076 ----- -3.735 11.493 -0.073 RESID 89 (N): -1.614 -0.123 ----- -1.316 -0.830 0.191 RESID 90 (T): -3.410 0.024 ----- -1.234 -0.728 -0.012 RESID 91 (V): 0.198 -0.356 ----- -0.486 -0.788 -0.618 RESID 92 (K): -1.409 -0.044 ----- -1.282 -0.410 -0.326 DATA CS_STAT_INFO N RMS: 2.347 ppm Count: 84 Average Difference: 0.090 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 100 Average Difference: -0.062 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.124 ppm Count: 91 Average Difference: 1.110 +/- 1.821 ppm DATA CS_STAT_INFO CB RMS: 3.323 ppm Count: 82 Average Difference: -0.147 +/- 3.340 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 84 Average Difference: -0.159 +/- 0.436 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.677 -2.633 RESID 2 (I): HA 4.322 4.322 4.291 0.031 RESID 2 (I): CA 58.816 58.816 61.626 -2.810 RESID 2 (I): CB 38.202 38.202 38.843 -0.641 RESID 2 (I): H 8.570 8.570 8.603 -0.033 RESID 3 (S): N 120.308 120.308 121.305 -0.997 RESID 3 (S): HA 4.785 4.785 4.553 0.232 RESID 3 (S): CA 55.188 55.188 58.382 -3.194 RESID 3 (S): CB 63.880 63.880 64.338 -0.458 RESID 3 (S): H 8.335 8.335 8.633 -0.298 RESID 4 (C): N 122.758 122.758 118.908 3.850 RESID 4 (C): HA 4.629 4.629 4.506 0.123 RESID 4 (C): CA 54.637 54.637 60.084 -5.447 RESID 4 (C): CB 32.296 32.296 28.171 4.125 RESID 4 (C): H 9.388 9.388 8.759 0.629 RESID 5 (G): N 110.873 110.873 110.365 0.508 RESID 5 (G): CA 46.355 46.355 47.866 -1.511 RESID 5 (G): H 8.836 8.836 8.693 0.143 RESID 6 (A): N 125.059 125.059 121.878 3.181 RESID 6 (A): HA 4.266 4.266 4.208 0.058 RESID 6 (A): CA 53.833 53.833 53.398 0.435 RESID 6 (A): CB 17.580 17.580 18.609 -1.029 RESID 6 (A): H 7.591 7.591 8.054 -0.463 RESID 7 (V): N 117.520 117.520 118.842 -1.322 RESID 7 (V): HA 3.756 3.756 3.708 0.048 RESID 7 (V): CA 65.367 65.367 65.864 -0.497 RESID 7 (V): CB 30.893 30.893 32.119 -1.226 RESID 7 (V): H 7.614 7.614 7.706 -0.092 RESID 8 (T): N 113.545 113.545 115.870 -2.325 RESID 8 (T): HA 3.742 3.742 4.005 -0.263 RESID 8 (T): CA 65.911 65.911 66.745 -0.834 RESID 8 (T): CB 67.643 67.643 68.482 -0.839 RESID 8 (T): H 8.337 8.337 8.571 -0.234 RESID 9 (S): N 116.994 116.994 116.817 0.177 RESID 9 (S): HA 4.302 4.302 4.240 0.062 RESID 9 (S): CA 61.027 61.027 61.302 -0.275 RESID 9 (S): CB 62.046 62.046 63.099 -1.053 RESID 9 (S): H 7.902 7.902 7.731 0.171 RESID 10 (D): N 122.236 122.236 120.233 2.003 RESID 10 (D): HA 4.496 4.496 4.575 -0.079 RESID 10 (D): CA 55.883 55.883 56.301 -0.418 RESID 10 (D): CB 38.121 38.121 40.845 -2.724 RESID 10 (D): H 8.357 8.357 7.785 0.572 RESID 11 (L): N 114.751 114.751 120.522 -5.771 RESID 11 (L): HA 4.310 4.310 4.023 0.287 RESID 11 (L): CA 53.691 53.691 57.478 -3.787 RESID 11 (L): CB 41.925 41.925 41.759 0.166 RESID 11 (L): H 7.721 7.721 7.560 0.161 RESID 12 (S): N 118.323 118.323 115.308 3.015 RESID 12 (S): HA 4.367 4.367 4.263 0.104 RESID 12 (S): CA 63.064 63.064 63.360 -0.296 RESID 12 (S): CB 61.381 61.381 61.822 -0.441 RESID 12 (S): H 7.808 7.808 7.854 -0.046 RESID 13 (P): HA 4.774 4.774 4.435 0.339 RESID 13 (P): CA 64.150 64.150 64.573 -0.423 RESID 13 (P): CB 30.582 30.582 31.480 -0.898 RESID 14 (C): N 113.894 113.894 116.448 -2.554 RESID 14 (C): HA 4.901 4.901 4.512 0.389 RESID 14 (C): CA 53.613 53.613 61.194 -7.581 RESID 14 (C): CB 41.164 41.164 26.176 14.988 RESID 14 (C): H 8.800 8.800 7.663 1.137 RESID 15 (L): N 122.998 122.998 122.749 0.249 RESID 15 (L): HA 3.948 3.948 3.845 0.103 RESID 15 (L): CA 59.269 59.269 58.360 0.909 RESID 15 (L): CB 40.337 40.337 41.635 -1.298 RESID 15 (L): H 8.037 8.037 8.336 -0.299 RESID 16 (T): N 112.778 112.778 113.618 -0.840 RESID 16 (T): HA 3.923 3.923 3.920 0.003 RESID 16 (T): CA 65.499 65.499 66.932 -1.433 RESID 16 (T): CB 67.771 67.771 68.870 -1.099 RESID 16 (T): H 8.575 8.575 7.661 0.914 RESID 17 (Y): N 123.047 123.047 121.523 1.524 RESID 17 (Y): HA 4.440 4.440 4.489 -0.049 RESID 17 (Y): CA 58.730 58.730 59.422 -0.693 RESID 17 (Y): CB 38.669 38.669 38.470 0.199 RESID 17 (Y): H 7.441 7.441 8.018 -0.577 RESID 18 (L): N 120.016 120.016 118.487 1.529 RESID 18 (L): HA 3.846 3.846 3.990 -0.144 RESID 18 (L): CA 56.594 56.594 56.506 0.088 RESID 18 (L): CB 40.792 40.792 41.723 -0.931 RESID 18 (L): H 8.878 8.878 8.290 0.588 RESID 19 (T): N 105.866 105.866 107.848 -1.982 RESID 19 (T): HA 4.776 4.776 4.349 0.427 RESID 19 (T): CA 60.526 60.526 62.098 -1.572 RESID 19 (T): CB 68.447 68.447 69.235 -0.788 RESID 19 (T): H 7.593 7.593 7.745 -0.152 RESID 20 (G): N 107.211 107.211 110.014 -2.803 RESID 20 (G): CA 44.570 44.570 44.953 -0.383 RESID 20 (G): H 7.718 7.718 7.548 0.170 RESID 21 (G): N 110.612 110.612 110.168 0.444 RESID 21 (G): CA 43.706 43.706 43.370 0.336 RESID 21 (G): H 8.399 8.399 7.844 0.555 RESID 22 (P): HA 4.640 4.640 4.507 0.133 RESID 22 (P): CA 62.058 62.058 63.602 -1.544 RESID 22 (P): CB 31.882 31.882 32.402 -0.520 RESID 23 (G): N 106.414 106.414 108.027 -1.613 RESID 23 (G): CA 42.986 42.986 44.127 -1.141 RESID 23 (G): H 8.292 8.292 7.770 0.522 RESID 24 (P): HA 4.051 4.051 3.660 0.391 RESID 24 (P): CA 60.514 60.514 62.164 -1.650 RESID 24 (P): CB 33.201 33.201 31.959 1.242 RESID 25 (S): N 120.709 120.709 119.690 1.019 RESID 25 (S): HA 4.728 4.728 4.503 0.225 RESID 25 (S): CA 55.570 55.570 56.566 -0.997 RESID 25 (S): CB 62.287 62.287 62.543 -0.256 RESID 25 (S): H 8.842 8.842 8.216 0.626 RESID 26 (P): HA 4.325 4.325 4.255 0.070 RESID 26 (P): CA 64.750 64.750 65.486 -0.736 RESID 26 (P): CB 30.837 30.837 31.860 -1.023 RESID 27 (Q): N 117.621 117.621 117.364 0.257 RESID 27 (Q): HA 4.146 4.146 4.142 0.004 RESID 27 (Q): CA 58.985 58.985 59.140 -0.155 RESID 27 (Q): CB 26.697 26.697 28.001 -1.304 RESID 27 (Q): H 8.622 8.622 8.961 -0.339 RESID 28 (C): N 119.880 119.880 118.921 0.959 RESID 28 (C): HA 4.381 4.381 4.254 0.127 RESID 28 (C): CA 58.300 58.300 61.466 -3.166 RESID 28 (C): CB 36.572 36.572 25.608 10.963 RESID 28 (C): H 8.107 8.107 8.140 -0.033 RESID 29 (C): N 116.049 116.049 120.081 -4.032 RESID 29 (C): HA 4.676 4.676 4.098 0.578 RESID 29 (C): CA 54.207 54.207 63.453 -9.246 RESID 29 (C): CB 32.154 32.154 26.114 6.040 RESID 29 (C): H 8.279 8.279 7.906 0.373 RESID 30 (G): N 108.311 108.311 107.445 0.866 RESID 30 (G): CA 46.450 46.450 47.366 -0.916 RESID 30 (G): H 8.790 8.790 8.009 0.781 RESID 31 (G): N 112.061 112.061 109.935 2.126 RESID 31 (G): CA 46.754 46.754 46.563 0.191 RESID 31 (G): H 7.968 7.968 7.717 0.251 RESID 32 (V): N 121.447 121.447 123.081 -1.634 RESID 32 (V): HA 3.567 3.567 3.567 -0.000 RESID 32 (V): CA 65.906 65.906 66.357 -0.451 RESID 32 (V): CB 30.984 30.984 31.296 -0.312 RESID 32 (V): H 8.129 8.129 8.404 -0.275 RESID 33 (K): N 117.852 117.852 118.619 -0.767 RESID 33 (K): HA 3.867 3.867 3.917 -0.050 RESID 33 (K): CA 59.856 59.856 59.589 0.267 RESID 33 (K): CB 31.515 31.515 32.025 -0.510 RESID 33 (K): H 8.300 8.300 7.882 0.418 RESID 34 (K): N 120.312 120.312 120.534 -0.222 RESID 34 (K): HA 4.012 4.012 4.118 -0.106 RESID 34 (K): CA 58.962 58.962 58.730 0.232 RESID 34 (K): CB 32.139 32.139 32.074 0.065 RESID 34 (K): H 7.940 7.940 7.414 0.526 RESID 35 (L): N 121.249 121.249 119.980 1.269 RESID 35 (L): HA 4.135 4.135 4.059 0.076 RESID 35 (L): CA 57.427 57.427 57.803 -0.376 RESID 35 (L): CB 40.642 40.642 42.103 -1.461 RESID 35 (L): H 7.904 7.904 7.622 0.282 RESID 36 (L): N 117.131 117.131 116.479 0.652 RESID 36 (L): HA 4.120 4.120 4.174 -0.054 RESID 36 (L): CA 56.215 56.215 56.279 -0.064 RESID 36 (L): CB 40.640 40.640 42.601 -1.961 RESID 36 (L): H 7.889 7.889 7.525 0.364 RESID 37 (A): N 120.483 120.483 120.811 -0.328 RESID 37 (A): HA 4.214 4.214 4.127 0.087 RESID 37 (A): CA 53.148 53.148 53.978 -0.830 RESID 37 (A): CB 17.492 17.492 19.031 -1.539 RESID 37 (A): H 7.970 7.970 7.756 0.214 RESID 38 (A): N 118.293 118.293 119.602 -1.309 RESID 38 (A): HA 4.276 4.276 4.242 0.034 RESID 38 (A): CA 52.154 52.154 52.971 -0.817 RESID 38 (A): CB 18.077 18.077 19.328 -1.250 RESID 38 (A): H 7.363 7.363 7.817 -0.454 RESID 39 (A): N 121.254 121.254 120.127 1.127 RESID 39 (A): HA 4.518 4.518 4.436 0.082 RESID 39 (A): CA 49.935 49.935 51.224 -1.289 RESID 39 (A): CB 16.949 16.949 18.579 -1.630 RESID 39 (A): H 7.395 7.395 7.093 0.302 RESID 40 (N): N 119.862 119.862 120.112 -0.250 RESID 40 (N): HA 4.940 4.940 4.583 0.357 RESID 40 (N): CA 53.048 53.048 54.563 -1.515 RESID 40 (N): CB 39.671 39.671 39.204 0.467 RESID 40 (N): H 8.763 8.763 8.662 0.101 RESID 41 (T): N 108.589 108.589 110.141 -1.552 RESID 41 (T): HA 4.703 4.703 4.426 0.277 RESID 41 (T): CA 58.955 58.955 61.088 -2.133 RESID 41 (T): CB 71.590 71.590 70.350 1.240 RESID 41 (T): H 7.694 7.694 7.688 0.006 RESID 42 (T): N 119.270 119.270 115.365 3.905 RESID 42 (T): HA 3.971 3.971 4.399 -0.428 RESID 42 (T): CA 68.368 68.368 67.497 0.871 RESID 42 (T): CB 65.706 65.706 66.532 -0.826 RESID 42 (T): H 9.330 9.330 8.307 1.023 RESID 43 (P): HA 4.405 4.405 4.153 0.252 RESID 43 (P): CA 65.149 65.149 66.282 -1.133 RESID 43 (P): CB 30.185 30.185 31.383 -1.198 RESID 44 (D): N 117.439 117.439 117.320 0.119 RESID 44 (D): HA 4.615 4.615 4.385 0.230 RESID 44 (D): CA 56.507 56.507 58.043 -1.536 RESID 44 (D): CB 39.964 39.964 40.506 -0.542 RESID 44 (D): H 7.353 7.353 7.716 -0.363 RESID 45 (R): N 122.345 122.345 119.559 2.786 RESID 45 (R): HA 3.831 3.831 3.999 -0.168 RESID 45 (R): CA 59.464 59.464 59.263 0.201 RESID 45 (R): CB 28.530 28.530 30.120 -1.590 RESID 45 (R): H 8.466 8.466 7.536 0.930 RESID 46 (Q): N 120.475 120.475 119.195 1.280 RESID 46 (Q): HA 3.764 3.764 4.030 -0.266 RESID 46 (Q): CA 58.848 58.848 59.107 -0.259 RESID 46 (Q): CB 27.261 27.261 28.703 -1.442 RESID 46 (Q): H 8.214 8.214 8.225 -0.011 RESID 47 (A): N 122.392 122.392 121.996 0.396 RESID 47 (A): HA 4.272 4.272 3.889 0.383 RESID 47 (A): CA 54.427 54.427 55.166 -0.739 RESID 47 (A): CB 17.337 17.337 18.215 -0.878 RESID 47 (A): H 8.150 8.150 7.624 0.526 RESID 48 (A): N 121.429 121.429 120.541 0.888 RESID 48 (A): HA 3.790 3.790 3.900 -0.110 RESID 48 (A): CA 55.381 55.381 55.277 0.104 RESID 48 (A): CB 16.262 16.262 18.464 -2.202 RESID 48 (A): H 8.633 8.633 7.681 0.952 RESID 49 (C): N 117.491 117.491 118.056 -0.565 RESID 49 (C): HA 4.120 4.120 4.052 0.068 RESID 49 (C): CA 59.720 59.720 62.821 -3.101 RESID 49 (C): CB 35.772 35.772 24.931 10.841 RESID 49 (C): H 7.645 7.645 8.118 -0.473 RESID 50 (N): N 120.998 120.998 118.535 2.463 RESID 50 (N): HA 4.485 4.485 4.412 0.073 RESID 50 (N): CA 56.093 56.093 56.317 -0.224 RESID 50 (N): CB 38.101 38.101 37.575 0.526 RESID 50 (N): H 8.265 8.265 8.176 0.089 RESID 51 (C): N 119.531 119.531 118.879 0.652 RESID 51 (C): HA 4.595 4.595 4.239 0.356 RESID 51 (C): CA 55.630 55.630 62.397 -6.767 RESID 51 (C): CB 35.660 35.660 25.924 9.736 RESID 51 (C): H 8.752 8.752 7.712 1.040 RESID 52 (L): N 123.746 123.746 121.745 2.001 RESID 52 (L): HA 4.016 4.016 3.902 0.114 RESID 52 (L): CA 57.636 57.636 58.234 -0.598 RESID 52 (L): CB 41.128 41.128 41.876 -0.748 RESID 52 (L): H 8.576 8.576 8.534 0.042 RESID 53 (K): N 121.121 121.121 119.350 1.771 RESID 53 (K): HA 4.044 4.044 3.868 0.176 RESID 53 (K): CA 58.965 58.965 59.809 -0.844 RESID 53 (K): CB 32.663 32.663 32.264 0.399 RESID 53 (K): H 8.398 8.398 8.399 -0.001 RESID 54 (S): N 114.194 114.194 112.916 1.278 RESID 54 (S): HA 4.257 4.257 4.285 -0.028 RESID 54 (S): CA 60.520 60.520 60.198 0.322 RESID 54 (S): CB 62.229 62.229 63.230 -1.001 RESID 54 (S): H 7.972 7.972 7.755 0.217 RESID 55 (A): N 124.997 124.997 124.609 0.388 RESID 55 (A): HA 4.138 4.138 4.108 0.030 RESID 55 (A): CA 54.118 54.118 54.543 -0.425 RESID 55 (A): CB 16.630 16.630 18.415 -1.785 RESID 55 (A): H 8.317 8.317 7.181 1.136 RESID 56 (A): N 119.526 119.526 120.247 -0.721 RESID 56 (A): HA 3.909 3.909 4.143 -0.234 RESID 56 (A): CA 54.220 54.220 54.196 0.024 RESID 56 (A): CB 16.183 16.183 18.185 -2.002 RESID 56 (A): H 8.419 8.419 8.502 -0.083 RESID 57 (G): N 102.346 102.346 105.968 -3.622 RESID 57 (G): CA 45.331 45.331 46.206 -0.875 RESID 57 (G): H 7.766 7.766 7.873 -0.107 RESID 58 (S): N 114.542 114.542 114.877 -0.335 RESID 58 (S): HA 4.570 4.570 4.456 0.114 RESID 58 (S): CA 58.053 58.053 58.113 -0.060 RESID 58 (S): CB 63.586 63.586 63.653 -0.067 RESID 58 (S): H 7.644 7.644 7.545 0.099 RESID 59 (I): N 123.033 123.033 124.192 -1.159 RESID 59 (I): HA 4.135 4.135 4.083 0.052 RESID 59 (I): CA 60.213 60.213 61.256 -1.043 RESID 59 (I): CB 37.490 37.490 38.001 -0.511 RESID 59 (I): H 7.217 7.217 7.762 -0.545 RESID 60 (T): N 123.206 123.206 122.535 0.671 RESID 60 (T): HA 4.042 4.042 4.298 -0.256 RESID 60 (T): CA 64.017 64.017 63.216 0.801 RESID 60 (T): CB 68.029 68.029 69.133 -1.104 RESID 60 (T): H 8.316 8.316 8.503 -0.187 RESID 61 (K): N 120.529 120.529 123.138 -2.609 RESID 61 (K): HA 4.245 4.245 3.989 0.256 RESID 61 (K): CA 54.976 54.976 56.598 -1.622 RESID 61 (K): CB 29.834 29.834 31.281 -1.447 RESID 61 (K): H 8.363 8.363 8.723 -0.360 RESID 62 (L): N 120.294 120.294 120.671 -0.377 RESID 62 (L): HA 3.851 3.851 4.109 -0.258 RESID 62 (L): CA 55.417 55.417 55.858 -0.441 RESID 62 (L): CB 41.890 41.890 42.656 -0.766 RESID 62 (L): H 7.281 7.281 7.931 -0.650 RESID 63 (N): N 127.060 127.060 124.563 2.497 RESID 63 (N): HA 4.911 4.911 4.921 -0.010 RESID 63 (N): CA 51.736 51.736 52.316 -0.580 RESID 63 (N): CB 37.757 37.757 39.596 -1.839 RESID 63 (N): H 9.140 9.140 8.898 0.242 RESID 64 (T): N 120.092 120.092 119.377 0.715 RESID 64 (T): HA 3.858 3.858 3.936 -0.078 RESID 64 (T): CA 64.785 64.785 65.888 -1.103 RESID 64 (T): CB 67.348 67.348 68.780 -1.432 RESID 64 (T): H 8.591 8.591 8.695 -0.104 RESID 65 (N): N 122.671 122.671 120.027 2.644 RESID 65 (N): HA 4.528 4.528 4.488 0.040 RESID 65 (N): CA 55.665 55.665 56.426 -0.761 RESID 65 (N): CB 36.803 36.803 38.270 -1.466 RESID 65 (N): H 8.214 8.214 8.065 0.149 RESID 66 (N): N 123.244 123.244 118.806 4.438 RESID 66 (N): HA 4.363 4.363 4.351 0.012 RESID 66 (N): CA 54.303 54.303 55.370 -1.067 RESID 66 (N): CB 34.749 34.749 37.780 -3.031 RESID 66 (N): H 8.554 8.554 7.696 0.858 RESID 67 (A): N 122.056 122.056 122.456 -0.400 RESID 67 (A): HA 3.915 3.915 3.971 -0.056 RESID 67 (A): CA 55.051 55.051 54.591 0.460 RESID 67 (A): CB 16.949 16.949 18.475 -1.526 RESID 67 (A): H 8.247 8.247 8.227 0.020 RESID 68 (A): N 117.452 117.452 119.490 -2.038 RESID 68 (A): HA 4.289 4.289 4.110 0.179 RESID 68 (A): CA 53.535 53.535 54.009 -0.474 RESID 68 (A): CB 17.509 17.509 19.461 -1.952 RESID 68 (A): H 7.729 7.729 7.547 0.182 RESID 69 (A): N 118.674 118.674 121.614 -2.940 RESID 69 (A): HA 4.367 4.367 4.113 0.254 RESID 69 (A): CA 52.213 52.213 54.511 -2.297 RESID 69 (A): CB 18.770 18.770 18.628 0.141 RESID 69 (A): H 7.793 7.793 7.571 0.222 RESID 70 (L): N 117.440 117.440 121.702 -4.262 RESID 70 (L): HA 4.200 4.200 4.480 -0.280 RESID 70 (L): CA 60.036 60.036 59.578 0.458 RESID 70 (L): CB 38.800 38.800 39.735 -0.935 RESID 70 (L): H 7.622 7.622 7.705 -0.083 RESID 71 (P): HA 3.903 3.903 4.318 -0.415 RESID 71 (P): CA 66.495 66.495 65.700 0.795 RESID 71 (P): CB 29.877 29.877 31.134 -1.257 RESID 72 (G): N 106.133 106.133 106.900 -0.767 RESID 72 (G): CA 46.421 46.421 46.587 -0.165 RESID 72 (G): H 8.435 8.435 7.947 0.488 RESID 73 (K): N 121.515 121.515 119.760 1.755 RESID 73 (K): HA 4.197 4.197 4.261 -0.064 RESID 73 (K): CA 57.499 57.499 58.151 -0.652 RESID 73 (K): CB 31.999 31.999 32.571 -0.572 RESID 73 (K): H 8.409 8.409 8.164 0.245 RESID 74 (C): N 114.783 114.783 116.289 -1.506 RESID 74 (C): HA 4.949 4.949 4.534 0.415 RESID 74 (C): CA 51.661 51.661 59.160 -7.499 RESID 74 (C): CB 34.763 34.763 26.571 8.192 RESID 74 (C): H 7.848 7.848 7.722 0.126 RESID 75 (G): N 109.635 109.635 107.889 1.746 RESID 75 (G): CA 45.896 45.896 45.673 0.223 RESID 75 (G): H 7.958 7.958 7.595 0.363 RESID 76 (V): N 115.877 115.877 121.511 -5.634 RESID 76 (V): HA 4.457 4.457 4.292 0.165 RESID 76 (V): CA 58.986 58.986 60.189 -1.203 RESID 76 (V): CB 33.598 33.598 31.481 2.117 RESID 76 (V): H 8.156 8.156 7.612 0.544 RESID 77 (N): N 121.422 121.422 126.305 -4.883 RESID 77 (N): HA 4.829 4.829 4.838 -0.009 RESID 77 (N): CA 51.789 51.789 52.412 -0.623 RESID 77 (N): CB 39.118 39.118 39.660 -0.542 RESID 77 (N): H 8.398 8.398 7.908 0.490 RESID 78 (I): N 119.375 119.375 119.451 -0.076 RESID 78 (I): HA 4.640 4.640 4.687 -0.047 RESID 78 (I): CA 57.185 57.185 57.119 0.066 RESID 78 (I): CB 39.656 39.656 37.743 1.913 RESID 78 (I): H 8.022 8.022 8.246 -0.224 RESID 79 (P): HA 4.601 4.601 4.261 0.340 RESID 79 (P): CA 62.877 62.877 64.103 -1.226 RESID 79 (P): CB 29.833 29.833 32.051 -2.218 RESID 80 (Y): N 115.555 115.555 119.183 -3.628 RESID 80 (Y): HA 4.782 4.782 4.616 0.166 RESID 80 (Y): CA 54.030 54.030 56.726 -2.696 RESID 80 (Y): CB 39.347 39.347 40.801 -1.454 RESID 80 (Y): H 6.743 6.743 7.583 -0.840 RESID 81 (K): N 117.339 117.339 120.842 -3.503 RESID 81 (K): HA 4.502 4.502 4.406 0.096 RESID 81 (K): CA 53.866 53.866 55.562 -1.696 RESID 81 (K): CB 33.442 33.442 34.054 -0.612 RESID 81 (K): H 8.334 8.334 8.286 0.048 RESID 82 (I): N 126.103 126.103 120.390 5.713 RESID 82 (I): HA 3.972 3.972 4.368 -0.396 RESID 82 (I): CA 61.457 61.457 61.092 0.365 RESID 82 (I): CB 35.692 35.692 36.862 -1.170 RESID 82 (I): H 9.201 9.201 8.594 0.607 RESID 83 (S): N 119.780 119.780 121.455 -1.675 RESID 83 (S): HA 4.570 4.570 4.602 -0.032 RESID 83 (S): CA 55.560 55.560 57.366 -1.806 RESID 83 (S): CB 63.852 63.852 65.013 -1.161 RESID 83 (S): H 7.421 7.421 7.573 -0.152 RESID 84 (T): N 113.742 113.742 112.993 0.749 RESID 84 (T): HA 4.240 4.240 4.344 -0.104 RESID 84 (T): CA 63.400 63.400 63.664 -0.264 RESID 84 (T): CB 67.971 67.971 68.479 -0.508 RESID 84 (T): H 8.703 8.703 8.470 0.233 RESID 85 (T): N 108.994 108.994 115.610 -6.616 RESID 85 (T): HA 4.441 4.441 4.632 -0.191 RESID 85 (T): CA 60.606 60.606 61.405 -0.799 RESID 85 (T): CB 68.446 68.446 69.208 -0.762 RESID 85 (T): H 8.034 8.034 7.791 0.243 RESID 86 (T): N 120.666 120.666 118.056 2.610 RESID 86 (T): HA 3.869 3.869 4.520 -0.651 RESID 86 (T): CA 63.395 63.395 61.875 1.520 RESID 86 (T): CB 69.597 69.597 70.915 -1.318 RESID 86 (T): H 7.094 7.094 7.513 -0.419 RESID 87 (N): N 124.625 124.625 124.193 0.432 RESID 87 (N): HA 4.864 4.864 4.794 0.070 RESID 87 (N): CA 50.689 50.689 51.716 -1.027 RESID 87 (N): CB 37.072 37.072 38.576 -1.504 RESID 87 (N): H 8.758 8.758 8.654 0.104 RESID 88 (C): N 123.141 123.141 121.956 1.185 RESID 88 (C): HA 4.283 4.283 3.878 0.405 RESID 88 (C): CA 55.921 55.921 59.550 -3.628 RESID 88 (C): CB 38.389 38.389 25.406 12.983 RESID 88 (C): H 8.787 8.787 8.913 -0.126 RESID 89 (N): N 115.215 115.215 118.275 -3.060 RESID 89 (N): HA 4.640 4.640 4.533 0.107 RESID 89 (N): CA 54.137 54.137 54.782 -0.645 RESID 89 (N): CB 37.733 37.733 38.989 -1.256 RESID 89 (N): H 8.354 8.354 8.148 0.206 RESID 90 (T): N 107.951 107.951 110.681 -2.730 RESID 90 (T): HA 4.436 4.436 4.358 0.078 RESID 90 (T): CA 60.400 60.400 61.371 -0.971 RESID 90 (T): CB 68.312 68.312 69.013 -0.701 RESID 90 (T): H 7.426 7.426 7.385 0.041 RESID 91 (V): N 122.911 122.911 123.855 -0.944 RESID 91 (V): HA 3.757 3.757 4.107 -0.350 RESID 91 (V): CA 61.847 61.847 63.028 -1.181 RESID 91 (V): CB 31.984 31.984 32.237 -0.253 RESID 91 (V): H 6.937 6.937 7.218 -0.281 RESID 92 (K): N 126.987 126.987 128.968 -1.981 RESID 92 (K): HA 4.381 4.381 4.511 -0.130 RESID 92 (K): CA 54.742 54.742 56.135 -1.393 RESID 92 (K): CB 31.422 31.422 32.089 -0.667 RESID 92 (K): H 8.204 8.204 8.603 -0.399 N HA C CA CB H RESID 3 (S): -0.997 0.232 ----- -3.194 -0.458 -0.298 RESID 4 (C): 3.850 0.123 ----- -5.447 4.125 0.629 RESID 5 (G): 0.508 ----- ----- -1.511 ----- 0.143 RESID 6 (A): 3.181 0.058 ----- 0.435 -1.029 -0.463 RESID 7 (V): -1.322 0.048 ----- -0.497 -1.226 -0.092 RESID 8 (T): -2.325 -0.263 ----- -0.834 -0.839 -0.234 RESID 9 (S): 0.177 0.062 ----- -0.275 -1.053 0.171 RESID 10 (D): 2.003 -0.079 ----- -0.418 -2.724 0.572 RESID 11 (L): -5.771 0.287 ----- -3.787 0.166 0.161 RESID 12 (S): 3.015 0.104 ----- -0.296 -0.441 -0.046 RESID 13 (P): ----- 0.339 ----- -0.423 -0.898 ----- RESID 14 (C): -2.554 0.389 ----- -7.581 14.988 1.137 RESID 15 (L): 0.249 0.103 ----- 0.909 -1.298 -0.299 RESID 16 (T): -0.840 0.003 ----- -1.433 -1.099 0.914 RESID 17 (Y): 1.524 -0.049 ----- -0.693 0.199 -0.577 RESID 18 (L): 1.529 -0.144 ----- 0.088 -0.931 0.588 RESID 19 (T): -1.982 0.427 ----- -1.572 -0.788 -0.152 RESID 20 (G): -2.803 ----- ----- -0.383 ----- 0.170 RESID 21 (G): 0.444 ----- ----- 0.336 ----- 0.555 RESID 22 (P): ----- 0.133 ----- -1.544 -0.520 ----- RESID 23 (G): -1.613 ----- ----- -1.141 ----- 0.522 RESID 24 (P): ----- 0.391 ----- -1.650 1.242 ----- RESID 25 (S): 1.019 0.225 ----- -0.997 -0.256 0.626 RESID 26 (P): ----- 0.070 ----- -0.736 -1.023 ----- RESID 27 (Q): 0.257 0.004 ----- -0.155 -1.304 -0.339 RESID 28 (C): 0.959 0.127 ----- -3.166 10.963 -0.033 RESID 29 (C): -4.032 0.578 ----- -9.246 6.040 0.373 RESID 30 (G): 0.866 ----- ----- -0.916 ----- 0.781 RESID 31 (G): 2.126 ----- ----- 0.191 ----- 0.251 RESID 32 (V): -1.634 -0.000 ----- -0.451 -0.312 -0.275 RESID 33 (K): -0.767 -0.050 ----- 0.267 -0.510 0.418 RESID 34 (K): -0.222 -0.106 ----- 0.232 0.065 0.526 RESID 35 (L): 1.269 0.076 ----- -0.376 -1.461 0.282 RESID 36 (L): 0.652 -0.054 ----- -0.064 -1.961 0.364 RESID 37 (A): -0.328 0.087 ----- -0.830 -1.539 0.214 RESID 38 (A): -1.309 0.034 ----- -0.817 -1.250 -0.454 RESID 39 (A): 1.127 0.082 ----- -1.289 -1.630 0.302 RESID 40 (N): -0.250 0.357 ----- -1.515 0.467 0.101 RESID 41 (T): -1.552 0.277 ----- -2.133 1.240 0.006 RESID 42 (T): 3.905 -0.428 ----- 0.871 -0.826 1.023 RESID 43 (P): ----- 0.252 ----- -1.133 -1.198 ----- RESID 44 (D): 0.119 0.230 ----- -1.536 -0.542 -0.363 RESID 45 (R): 2.786 -0.168 ----- 0.201 -1.590 0.930 RESID 46 (Q): 1.280 -0.266 ----- -0.259 -1.442 -0.011 RESID 47 (A): 0.396 0.383 ----- -0.739 -0.878 0.526 RESID 48 (A): 0.888 -0.110 ----- 0.104 -2.202 0.952 RESID 49 (C): -0.565 0.068 ----- -3.101 10.841 -0.473 RESID 50 (N): 2.463 0.073 ----- -0.224 0.526 0.089 RESID 51 (C): 0.652 0.356 ----- -6.767 9.736 1.040 RESID 52 (L): 2.001 0.114 ----- -0.598 -0.748 0.042 RESID 53 (K): 1.771 0.176 ----- -0.844 0.399 -0.001 RESID 54 (S): 1.278 -0.028 ----- 0.322 -1.001 0.217 RESID 55 (A): 0.388 0.030 ----- -0.425 -1.785 1.136 RESID 56 (A): -0.721 -0.234 ----- 0.024 -2.002 -0.083 RESID 57 (G): -3.622 ----- ----- -0.875 ----- -0.107 RESID 58 (S): -0.335 0.114 ----- -0.060 -0.067 0.099 RESID 59 (I): -1.159 0.052 ----- -1.043 -0.511 -0.545 RESID 60 (T): 0.671 -0.256 ----- 0.801 -1.104 -0.187 RESID 61 (K): -2.609 0.256 ----- -1.622 -1.447 -0.360 RESID 62 (L): -0.377 -0.258 ----- -0.441 -0.766 -0.650 RESID 63 (N): 2.497 -0.010 ----- -0.580 -1.839 0.242 RESID 64 (T): 0.715 -0.078 ----- -1.103 -1.432 -0.104 RESID 65 (N): 2.644 0.040 ----- -0.761 -1.466 0.149 RESID 66 (N): 4.438 0.012 ----- -1.067 -3.031 0.858 RESID 67 (A): -0.400 -0.056 ----- 0.460 -1.526 0.020 RESID 68 (A): -2.038 0.179 ----- -0.474 -1.952 0.182 RESID 69 (A): -2.940 0.254 ----- -2.297 0.141 0.222 RESID 70 (L): -4.262 -0.280 ----- 0.458 -0.935 -0.083 RESID 71 (P): ----- -0.415 ----- 0.795 -1.257 ----- RESID 72 (G): -0.767 ----- ----- -0.165 ----- 0.488 RESID 73 (K): 1.755 -0.064 ----- -0.652 -0.572 0.245 RESID 74 (C): -1.506 0.415 ----- -7.499 8.192 0.126 RESID 75 (G): 1.746 ----- ----- 0.223 ----- 0.363 RESID 76 (V): -5.634 0.165 ----- -1.203 2.117 0.544 RESID 77 (N): -4.883 -0.009 ----- -0.623 -0.542 0.490 RESID 78 (I): -0.076 -0.047 ----- 0.066 1.913 -0.224 RESID 79 (P): ----- 0.340 ----- -1.226 -2.218 ----- RESID 80 (Y): -3.628 0.166 ----- -2.696 -1.454 -0.840 RESID 81 (K): -3.503 0.096 ----- -1.696 -0.612 0.048 RESID 82 (I): 5.713 -0.396 ----- 0.365 -1.170 0.607 RESID 83 (S): -1.675 -0.032 ----- -1.806 -1.161 -0.152 RESID 84 (T): 0.749 -0.104 ----- -0.264 -0.508 0.233 RESID 85 (T): -6.616 -0.191 ----- -0.799 -0.762 0.243 RESID 86 (T): 2.610 -0.651 ----- 1.520 -1.318 -0.419 RESID 87 (N): 0.432 0.070 ----- -1.027 -1.504 0.104 RESID 88 (C): 1.185 0.405 ----- -3.628 12.983 -0.126 RESID 89 (N): -3.060 0.107 ----- -0.645 -1.256 0.206 RESID 90 (T): -2.730 0.078 ----- -0.971 -0.701 0.041 RESID 91 (V): -0.944 -0.350 ----- -1.181 -0.253 -0.281 RESID 92 (K): -1.981 -0.130 ----- -1.393 -0.667 -0.399 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 84 Average Difference: 0.252 +/- 2.381 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 100 Average Difference: -0.074 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.140 ppm Count: 91 Average Difference: 1.131 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 3.424 ppm Count: 82 Average Difference: -0.182 +/- 3.440 ppm DATA CS_STAT_INFO HN RMS: 0.457 ppm Count: 84 Average Difference: -0.150 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 122.827 -1.783 RESID 2 (I): HA 4.322 4.322 4.084 0.238 RESID 2 (I): CA 58.816 58.816 61.873 -3.057 RESID 2 (I): CB 38.202 38.202 37.625 0.577 RESID 2 (I): H 8.570 8.570 8.580 -0.010 RESID 3 (S): N 120.308 120.308 123.476 -3.168 RESID 3 (S): HA 4.785 4.785 4.467 0.318 RESID 3 (S): CA 55.188 55.188 59.491 -4.303 RESID 3 (S): CB 63.880 63.880 64.288 -0.408 RESID 3 (S): H 8.335 8.335 8.888 -0.553 RESID 4 (C): N 122.758 122.758 116.828 5.930 RESID 4 (C): HA 4.629 4.629 4.531 0.098 RESID 4 (C): CA 54.637 54.637 59.645 -5.008 RESID 4 (C): CB 32.296 32.296 28.183 4.113 RESID 4 (C): H 9.388 9.388 8.545 0.843 RESID 5 (G): N 110.873 110.873 110.232 0.641 RESID 5 (G): CA 46.355 46.355 47.975 -1.620 RESID 5 (G): H 8.836 8.836 8.850 -0.014 RESID 6 (A): N 125.059 125.059 120.923 4.136 RESID 6 (A): HA 4.266 4.266 4.066 0.200 RESID 6 (A): CA 53.833 53.833 54.025 -0.192 RESID 6 (A): CB 17.580 17.580 18.476 -0.895 RESID 6 (A): H 7.591 7.591 8.161 -0.570 RESID 7 (V): N 117.520 117.520 117.842 -0.322 RESID 7 (V): HA 3.756 3.756 3.765 -0.009 RESID 7 (V): CA 65.367 65.367 65.522 -0.155 RESID 7 (V): CB 30.893 30.893 31.678 -0.785 RESID 7 (V): H 7.614 7.614 7.332 0.282 RESID 8 (T): N 113.545 113.545 116.149 -2.604 RESID 8 (T): HA 3.742 3.742 4.035 -0.293 RESID 8 (T): CA 65.911 65.911 66.507 -0.596 RESID 8 (T): CB 67.643 67.643 68.156 -0.513 RESID 8 (T): H 8.337 8.337 8.275 0.062 RESID 9 (S): N 116.994 116.994 116.766 0.228 RESID 9 (S): HA 4.302 4.302 4.242 0.060 RESID 9 (S): CA 61.027 61.027 61.768 -0.741 RESID 9 (S): CB 62.046 62.046 63.218 -1.172 RESID 9 (S): H 7.902 7.902 7.637 0.265 RESID 10 (D): N 122.236 122.236 119.670 2.566 RESID 10 (D): HA 4.496 4.496 4.555 -0.059 RESID 10 (D): CA 55.883 55.883 56.312 -0.429 RESID 10 (D): CB 38.121 38.121 40.644 -2.523 RESID 10 (D): H 8.357 8.357 8.152 0.205 RESID 11 (L): N 114.751 114.751 120.516 -5.765 RESID 11 (L): HA 4.310 4.310 4.025 0.285 RESID 11 (L): CA 53.691 53.691 57.432 -3.741 RESID 11 (L): CB 41.925 41.925 41.712 0.213 RESID 11 (L): H 7.721 7.721 7.496 0.225 RESID 12 (S): N 118.323 118.323 115.332 2.991 RESID 12 (S): HA 4.367 4.367 4.266 0.101 RESID 12 (S): CA 63.064 63.064 63.347 -0.283 RESID 12 (S): CB 61.381 61.381 61.853 -0.472 RESID 12 (S): H 7.808 7.808 7.907 -0.099 RESID 13 (P): HA 4.774 4.774 4.440 0.334 RESID 13 (P): CA 64.150 64.150 64.657 -0.507 RESID 13 (P): CB 30.582 30.582 31.473 -0.891 RESID 14 (C): N 113.894 113.894 116.952 -3.058 RESID 14 (C): HA 4.901 4.901 4.487 0.414 RESID 14 (C): CA 53.613 53.613 61.550 -7.937 RESID 14 (C): CB 41.164 41.164 25.967 15.197 RESID 14 (C): H 8.800 8.800 7.676 1.124 RESID 15 (L): N 122.998 122.998 122.702 0.296 RESID 15 (L): HA 3.948 3.948 3.865 0.083 RESID 15 (L): CA 59.269 59.269 58.458 0.811 RESID 15 (L): CB 40.337 40.337 41.742 -1.405 RESID 15 (L): H 8.037 8.037 8.326 -0.289 RESID 16 (T): N 112.778 112.778 113.386 -0.608 RESID 16 (T): HA 3.923 3.923 3.929 -0.006 RESID 16 (T): CA 65.499 65.499 66.260 -0.761 RESID 16 (T): CB 67.771 67.771 68.849 -1.078 RESID 16 (T): H 8.575 8.575 7.736 0.839 RESID 17 (Y): N 123.047 123.047 121.908 1.139 RESID 17 (Y): HA 4.440 4.440 4.471 -0.031 RESID 17 (Y): CA 58.730 58.730 59.233 -0.503 RESID 17 (Y): CB 38.669 38.669 38.536 0.133 RESID 17 (Y): H 7.441 7.441 7.987 -0.546 RESID 18 (L): N 120.016 120.016 118.724 1.292 RESID 18 (L): HA 3.846 3.846 3.900 -0.054 RESID 18 (L): CA 56.594 56.594 56.783 -0.189 RESID 18 (L): CB 40.792 40.792 41.806 -1.014 RESID 18 (L): H 8.878 8.878 8.340 0.538 RESID 19 (T): N 105.866 105.866 106.456 -0.590 RESID 19 (T): HA 4.776 4.776 4.312 0.464 RESID 19 (T): CA 60.526 60.526 62.876 -2.350 RESID 19 (T): CB 68.447 68.447 69.634 -1.187 RESID 19 (T): H 7.593 7.593 7.900 -0.307 RESID 20 (G): N 107.211 107.211 110.499 -3.288 RESID 20 (G): CA 44.570 44.570 44.867 -0.297 RESID 20 (G): H 7.718 7.718 7.617 0.101 RESID 21 (G): N 110.612 110.612 110.565 0.047 RESID 21 (G): CA 43.706 43.706 43.655 0.051 RESID 21 (G): H 8.399 8.399 7.831 0.568 RESID 22 (P): HA 4.640 4.640 4.482 0.158 RESID 22 (P): CA 62.058 62.058 63.612 -1.554 RESID 22 (P): CB 31.882 31.882 32.360 -0.478 RESID 23 (G): N 106.414 106.414 108.712 -2.298 RESID 23 (G): CA 42.986 42.986 44.115 -1.129 RESID 23 (G): H 8.292 8.292 7.807 0.485 RESID 24 (P): HA 4.051 4.051 3.708 0.343 RESID 24 (P): CA 60.514 60.514 62.216 -1.702 RESID 24 (P): CB 33.201 33.201 32.636 0.565 RESID 25 (S): N 120.709 120.709 119.886 0.823 RESID 25 (S): HA 4.728 4.728 4.504 0.224 RESID 25 (S): CA 55.570 55.570 56.516 -0.946 RESID 25 (S): CB 62.287 62.287 62.553 -0.266 RESID 25 (S): H 8.842 8.842 8.239 0.603 RESID 26 (P): HA 4.325 4.325 4.266 0.059 RESID 26 (P): CA 64.750 64.750 65.450 -0.700 RESID 26 (P): CB 30.837 30.837 31.832 -0.995 RESID 27 (Q): N 117.621 117.621 117.365 0.256 RESID 27 (Q): HA 4.146 4.146 4.130 0.016 RESID 27 (Q): CA 58.985 58.985 58.920 0.065 RESID 27 (Q): CB 26.697 26.697 27.942 -1.245 RESID 27 (Q): H 8.622 8.622 8.963 -0.341 RESID 28 (C): N 119.880 119.880 119.074 0.806 RESID 28 (C): HA 4.381 4.381 4.253 0.128 RESID 28 (C): CA 58.300 58.300 61.520 -3.220 RESID 28 (C): CB 36.572 36.572 25.650 10.922 RESID 28 (C): H 8.107 8.107 8.136 -0.029 RESID 29 (C): N 116.049 116.049 120.076 -4.027 RESID 29 (C): HA 4.676 4.676 4.086 0.590 RESID 29 (C): CA 54.207 54.207 63.389 -9.182 RESID 29 (C): CB 32.154 32.154 26.074 6.080 RESID 29 (C): H 8.279 8.279 7.901 0.378 RESID 30 (G): N 108.311 108.311 107.572 0.739 RESID 30 (G): CA 46.450 46.450 47.390 -0.940 RESID 30 (G): H 8.790 8.790 8.005 0.785 RESID 31 (G): N 112.061 112.061 110.012 2.049 RESID 31 (G): CA 46.754 46.754 46.401 0.353 RESID 31 (G): H 7.968 7.968 7.685 0.283 RESID 32 (V): N 121.447 121.447 123.138 -1.691 RESID 32 (V): HA 3.567 3.567 3.441 0.126 RESID 32 (V): CA 65.906 65.906 66.809 -0.904 RESID 32 (V): CB 30.984 30.984 31.631 -0.647 RESID 32 (V): H 8.129 8.129 8.385 -0.256 RESID 33 (K): N 117.852 117.852 118.352 -0.500 RESID 33 (K): HA 3.867 3.867 3.947 -0.080 RESID 33 (K): CA 59.856 59.856 59.503 0.353 RESID 33 (K): CB 31.515 31.515 32.052 -0.537 RESID 33 (K): H 8.300 8.300 7.908 0.392 RESID 34 (K): N 120.312 120.312 120.546 -0.234 RESID 34 (K): HA 4.012 4.012 4.126 -0.114 RESID 34 (K): CA 58.962 58.962 58.839 0.123 RESID 34 (K): CB 32.139 32.139 32.187 -0.048 RESID 34 (K): H 7.940 7.940 7.414 0.526 RESID 35 (L): N 121.249 121.249 120.067 1.182 RESID 35 (L): HA 4.135 4.135 4.063 0.072 RESID 35 (L): CA 57.427 57.427 57.912 -0.485 RESID 35 (L): CB 40.642 40.642 42.182 -1.540 RESID 35 (L): H 7.904 7.904 7.682 0.222 RESID 36 (L): N 117.131 117.131 115.509 1.622 RESID 36 (L): HA 4.120 4.120 4.241 -0.121 RESID 36 (L): CA 56.215 56.215 56.343 -0.128 RESID 36 (L): CB 40.640 40.640 42.272 -1.632 RESID 36 (L): H 7.889 7.889 7.554 0.335 RESID 37 (A): N 120.483 120.483 121.332 -0.849 RESID 37 (A): HA 4.214 4.214 4.139 0.075 RESID 37 (A): CA 53.148 53.148 53.930 -0.782 RESID 37 (A): CB 17.492 17.492 18.801 -1.309 RESID 37 (A): H 7.970 7.970 7.636 0.334 RESID 38 (A): N 118.293 118.293 120.031 -1.738 RESID 38 (A): HA 4.276 4.276 4.246 0.030 RESID 38 (A): CA 52.154 52.154 53.281 -1.127 RESID 38 (A): CB 18.077 18.077 19.185 -1.108 RESID 38 (A): H 7.363 7.363 7.867 -0.504 RESID 39 (A): N 121.254 121.254 120.312 0.942 RESID 39 (A): HA 4.518 4.518 4.463 0.055 RESID 39 (A): CA 49.935 49.935 50.926 -0.991 RESID 39 (A): CB 16.949 16.949 18.455 -1.506 RESID 39 (A): H 7.395 7.395 7.580 -0.185 RESID 40 (N): N 119.862 119.862 121.296 -1.434 RESID 40 (N): HA 4.940 4.940 4.586 0.354 RESID 40 (N): CA 53.048 53.048 55.096 -2.048 RESID 40 (N): CB 39.671 39.671 39.026 0.645 RESID 40 (N): H 8.763 8.763 8.716 0.047 RESID 41 (T): N 108.589 108.589 110.067 -1.478 RESID 41 (T): HA 4.703 4.703 4.359 0.344 RESID 41 (T): CA 58.955 58.955 60.657 -1.702 RESID 41 (T): CB 71.590 71.590 70.992 0.598 RESID 41 (T): H 7.694 7.694 7.831 -0.137 RESID 42 (T): N 119.270 119.270 114.550 4.720 RESID 42 (T): HA 3.971 3.971 4.363 -0.392 RESID 42 (T): CA 68.368 68.368 66.039 2.329 RESID 42 (T): CB 65.706 65.706 66.521 -0.815 RESID 42 (T): H 9.330 9.330 8.350 0.980 RESID 43 (P): HA 4.405 4.405 4.128 0.277 RESID 43 (P): CA 65.149 65.149 66.419 -1.270 RESID 43 (P): CB 30.185 30.185 31.245 -1.060 RESID 44 (D): N 117.439 117.439 116.736 0.703 RESID 44 (D): HA 4.615 4.615 4.371 0.244 RESID 44 (D): CA 56.507 56.507 57.221 -0.714 RESID 44 (D): CB 39.964 39.964 40.338 -0.374 RESID 44 (D): H 7.353 7.353 7.713 -0.360 RESID 45 (R): N 122.345 122.345 119.740 2.605 RESID 45 (R): HA 3.831 3.831 3.983 -0.152 RESID 45 (R): CA 59.464 59.464 59.403 0.061 RESID 45 (R): CB 28.530 28.530 30.110 -1.581 RESID 45 (R): H 8.466 8.466 7.435 1.031 RESID 46 (Q): N 120.475 120.475 118.838 1.637 RESID 46 (Q): HA 3.764 3.764 3.971 -0.207 RESID 46 (Q): CA 58.848 58.848 59.008 -0.161 RESID 46 (Q): CB 27.261 27.261 28.590 -1.329 RESID 46 (Q): H 8.214 8.214 8.281 -0.067 RESID 47 (A): N 122.392 122.392 122.165 0.227 RESID 47 (A): HA 4.272 4.272 3.901 0.370 RESID 47 (A): CA 54.427 54.427 55.107 -0.680 RESID 47 (A): CB 17.337 17.337 18.232 -0.895 RESID 47 (A): H 8.150 8.150 7.538 0.612 RESID 48 (A): N 121.429 121.429 120.782 0.647 RESID 48 (A): HA 3.790 3.790 3.884 -0.094 RESID 48 (A): CA 55.381 55.381 55.392 -0.011 RESID 48 (A): CB 16.262 16.262 18.430 -2.168 RESID 48 (A): H 8.633 8.633 7.693 0.940 RESID 49 (C): N 117.491 117.491 117.687 -0.196 RESID 49 (C): HA 4.120 4.120 4.075 0.045 RESID 49 (C): CA 59.720 59.720 62.858 -3.138 RESID 49 (C): CB 35.772 35.772 24.929 10.843 RESID 49 (C): H 7.645 7.645 8.117 -0.472 RESID 50 (N): N 120.998 120.998 117.979 3.019 RESID 50 (N): HA 4.485 4.485 4.468 0.017 RESID 50 (N): CA 56.093 56.093 56.214 -0.121 RESID 50 (N): CB 38.101 38.101 37.413 0.688 RESID 50 (N): H 8.265 8.265 8.099 0.166 RESID 51 (C): N 119.531 119.531 119.299 0.232 RESID 51 (C): HA 4.595 4.595 4.277 0.318 RESID 51 (C): CA 55.630 55.630 61.877 -6.247 RESID 51 (C): CB 35.660 35.660 26.236 9.424 RESID 51 (C): H 8.752 8.752 7.631 1.121 RESID 52 (L): N 123.746 123.746 121.446 2.300 RESID 52 (L): HA 4.016 4.016 3.930 0.086 RESID 52 (L): CA 57.636 57.636 58.268 -0.632 RESID 52 (L): CB 41.128 41.128 41.911 -0.784 RESID 52 (L): H 8.576 8.576 8.693 -0.117 RESID 53 (K): N 121.121 121.121 119.201 1.920 RESID 53 (K): HA 4.044 4.044 3.910 0.134 RESID 53 (K): CA 58.965 58.965 59.738 -0.773 RESID 53 (K): CB 32.663 32.663 32.208 0.455 RESID 53 (K): H 8.398 8.398 8.447 -0.049 RESID 54 (S): N 114.194 114.194 112.962 1.232 RESID 54 (S): HA 4.257 4.257 4.312 -0.055 RESID 54 (S): CA 60.520 60.520 60.623 -0.103 RESID 54 (S): CB 62.229 62.229 63.176 -0.947 RESID 54 (S): H 7.972 7.972 7.769 0.203 RESID 55 (A): N 124.997 124.997 123.778 1.219 RESID 55 (A): HA 4.138 4.138 4.171 -0.033 RESID 55 (A): CA 54.118 54.118 54.576 -0.458 RESID 55 (A): CB 16.630 16.630 18.325 -1.695 RESID 55 (A): H 8.317 8.317 7.138 1.179 RESID 56 (A): N 119.526 119.526 120.370 -0.844 RESID 56 (A): HA 3.909 3.909 4.146 -0.237 RESID 56 (A): CA 54.220 54.220 54.231 -0.011 RESID 56 (A): CB 16.183 16.183 18.153 -1.970 RESID 56 (A): H 8.419 8.419 8.579 -0.160 RESID 57 (G): N 102.346 102.346 106.330 -3.984 RESID 57 (G): CA 45.331 45.331 46.283 -0.952 RESID 57 (G): H 7.766 7.766 8.064 -0.298 RESID 58 (S): N 114.542 114.542 114.441 0.101 RESID 58 (S): HA 4.570 4.570 4.475 0.095 RESID 58 (S): CA 58.053 58.053 57.999 0.054 RESID 58 (S): CB 63.586 63.586 63.825 -0.239 RESID 58 (S): H 7.644 7.644 7.564 0.080 RESID 59 (I): N 123.033 123.033 123.961 -0.928 RESID 59 (I): HA 4.135 4.135 4.109 0.027 RESID 59 (I): CA 60.213 60.213 61.255 -1.042 RESID 59 (I): CB 37.490 37.490 37.903 -0.413 RESID 59 (I): H 7.217 7.217 7.817 -0.600 RESID 60 (T): N 123.206 123.206 122.591 0.615 RESID 60 (T): HA 4.042 4.042 4.289 -0.247 RESID 60 (T): CA 64.017 64.017 63.233 0.784 RESID 60 (T): CB 68.029 68.029 69.067 -1.038 RESID 60 (T): H 8.316 8.316 8.509 -0.193 RESID 61 (K): N 120.529 120.529 123.403 -2.874 RESID 61 (K): HA 4.245 4.245 3.987 0.258 RESID 61 (K): CA 54.976 54.976 56.624 -1.648 RESID 61 (K): CB 29.834 29.834 31.235 -1.401 RESID 61 (K): H 8.363 8.363 8.733 -0.370 RESID 62 (L): N 120.294 120.294 120.704 -0.410 RESID 62 (L): HA 3.851 3.851 4.111 -0.260 RESID 62 (L): CA 55.417 55.417 55.866 -0.449 RESID 62 (L): CB 41.890 41.890 42.663 -0.773 RESID 62 (L): H 7.281 7.281 7.965 -0.684 RESID 63 (N): N 127.060 127.060 123.897 3.163 RESID 63 (N): HA 4.911 4.911 4.929 -0.018 RESID 63 (N): CA 51.736 51.736 52.366 -0.630 RESID 63 (N): CB 37.757 37.757 40.006 -2.249 RESID 63 (N): H 9.140 9.140 8.839 0.301 RESID 64 (T): N 120.092 120.092 119.074 1.018 RESID 64 (T): HA 3.858 3.858 3.938 -0.080 RESID 64 (T): CA 64.785 64.785 65.484 -0.699 RESID 64 (T): CB 67.348 67.348 68.855 -1.507 RESID 64 (T): H 8.591 8.591 8.707 -0.116 RESID 65 (N): N 122.671 122.671 119.613 3.058 RESID 65 (N): HA 4.528 4.528 4.469 0.059 RESID 65 (N): CA 55.665 55.665 56.317 -0.652 RESID 65 (N): CB 36.803 36.803 38.181 -1.378 RESID 65 (N): H 8.214 8.214 8.046 0.168 RESID 66 (N): N 123.244 123.244 118.798 4.446 RESID 66 (N): HA 4.363 4.363 4.361 0.002 RESID 66 (N): CA 54.303 54.303 55.432 -1.129 RESID 66 (N): CB 34.749 34.749 37.718 -2.969 RESID 66 (N): H 8.554 8.554 7.688 0.866 RESID 67 (A): N 122.056 122.056 122.454 -0.398 RESID 67 (A): HA 3.915 3.915 3.968 -0.053 RESID 67 (A): CA 55.051 55.051 54.590 0.461 RESID 67 (A): CB 16.949 16.949 18.461 -1.512 RESID 67 (A): H 8.247 8.247 8.202 0.045 RESID 68 (A): N 117.452 117.452 119.571 -2.119 RESID 68 (A): HA 4.289 4.289 4.062 0.227 RESID 68 (A): CA 53.535 53.535 53.999 -0.464 RESID 68 (A): CB 17.509 17.509 19.394 -1.885 RESID 68 (A): H 7.729 7.729 7.535 0.194 RESID 69 (A): N 118.674 118.674 121.997 -3.323 RESID 69 (A): HA 4.367 4.367 4.188 0.179 RESID 69 (A): CA 52.213 52.213 54.563 -2.350 RESID 69 (A): CB 18.770 18.770 18.281 0.489 RESID 69 (A): H 7.793 7.793 7.542 0.251 RESID 70 (L): N 117.440 117.440 121.698 -4.258 RESID 70 (L): HA 4.200 4.200 4.442 -0.242 RESID 70 (L): CA 60.036 60.036 59.578 0.459 RESID 70 (L): CB 38.800 38.800 39.712 -0.912 RESID 70 (L): H 7.622 7.622 7.901 -0.279 RESID 71 (P): HA 3.903 3.903 4.290 -0.387 RESID 71 (P): CA 66.495 66.495 65.709 0.786 RESID 71 (P): CB 29.877 29.877 30.993 -1.116 RESID 72 (G): N 106.133 106.133 107.985 -1.852 RESID 72 (G): CA 46.421 46.421 47.106 -0.685 RESID 72 (G): H 8.435 8.435 8.021 0.414 RESID 73 (K): N 121.515 121.515 121.282 0.233 RESID 73 (K): HA 4.197 4.197 4.315 -0.118 RESID 73 (K): CA 57.499 57.499 58.072 -0.573 RESID 73 (K): CB 31.999 31.999 32.670 -0.671 RESID 73 (K): H 8.409 8.409 8.493 -0.084 RESID 74 (C): N 114.783 114.783 117.268 -2.485 RESID 74 (C): HA 4.949 4.949 4.587 0.362 RESID 74 (C): CA 51.661 51.661 58.565 -6.904 RESID 74 (C): CB 34.763 34.763 26.232 8.531 RESID 74 (C): H 7.848 7.848 7.588 0.260 RESID 75 (G): N 109.635 109.635 108.116 1.519 RESID 75 (G): CA 45.896 45.896 45.745 0.151 RESID 75 (G): H 7.958 7.958 7.592 0.366 RESID 76 (V): N 115.877 115.877 119.070 -3.193 RESID 76 (V): HA 4.457 4.457 4.344 0.113 RESID 76 (V): CA 58.986 58.986 61.357 -2.371 RESID 76 (V): CB 33.598 33.598 32.691 0.907 RESID 76 (V): H 8.156 8.156 8.234 -0.078 RESID 77 (N): N 121.422 121.422 123.877 -2.455 RESID 77 (N): HA 4.829 4.829 4.718 0.111 RESID 77 (N): CA 51.789 51.789 52.066 -0.277 RESID 77 (N): CB 39.118 39.118 39.185 -0.067 RESID 77 (N): H 8.398 8.398 7.999 0.399 RESID 78 (I): N 119.375 119.375 116.942 2.433 RESID 78 (I): HA 4.640 4.640 4.487 0.153 RESID 78 (I): CA 57.185 57.185 57.549 -0.364 RESID 78 (I): CB 39.656 39.656 38.262 1.394 RESID 78 (I): H 8.022 8.022 7.991 0.031 RESID 79 (P): HA 4.601 4.601 4.372 0.229 RESID 79 (P): CA 62.877 62.877 64.197 -1.320 RESID 79 (P): CB 29.833 29.833 32.032 -2.199 RESID 80 (Y): N 115.555 115.555 117.628 -2.073 RESID 80 (Y): HA 4.782 4.782 4.802 -0.020 RESID 80 (Y): CA 54.030 54.030 55.622 -1.592 RESID 80 (Y): CB 39.347 39.347 39.238 0.109 RESID 80 (Y): H 6.743 6.743 7.253 -0.510 RESID 81 (K): N 117.339 117.339 119.080 -1.741 RESID 81 (K): HA 4.502 4.502 4.499 0.003 RESID 81 (K): CA 53.866 53.866 55.147 -1.280 RESID 81 (K): CB 33.442 33.442 35.066 -1.624 RESID 81 (K): H 8.334 8.334 8.359 -0.025 RESID 82 (I): N 126.103 126.103 120.064 6.039 RESID 82 (I): HA 3.972 3.972 4.436 -0.464 RESID 82 (I): CA 61.457 61.457 60.833 0.624 RESID 82 (I): CB 35.692 35.692 37.669 -1.977 RESID 82 (I): H 9.201 9.201 8.585 0.616 RESID 83 (S): N 119.780 119.780 120.145 -0.365 RESID 83 (S): HA 4.570 4.570 4.767 -0.197 RESID 83 (S): CA 55.560 55.560 56.282 -0.723 RESID 83 (S): CB 63.852 63.852 65.108 -1.256 RESID 83 (S): H 7.421 7.421 8.343 -0.922 RESID 84 (T): N 113.742 113.742 115.047 -1.305 RESID 84 (T): HA 4.240 4.240 4.284 -0.044 RESID 84 (T): CA 63.400 63.400 64.092 -0.692 RESID 84 (T): CB 67.971 67.971 68.941 -0.970 RESID 84 (T): H 8.703 8.703 8.612 0.091 RESID 85 (T): N 108.994 108.994 113.666 -4.672 RESID 85 (T): HA 4.441 4.441 4.598 -0.157 RESID 85 (T): CA 60.606 60.606 61.268 -0.662 RESID 85 (T): CB 68.446 68.446 69.279 -0.833 RESID 85 (T): H 8.034 8.034 7.789 0.245 RESID 86 (T): N 120.666 120.666 118.939 1.727 RESID 86 (T): HA 3.869 3.869 4.391 -0.522 RESID 86 (T): CA 63.395 63.395 62.103 1.292 RESID 86 (T): CB 69.597 69.597 70.161 -0.564 RESID 86 (T): H 7.094 7.094 7.486 -0.392 RESID 87 (N): N 124.625 124.625 122.526 2.099 RESID 87 (N): HA 4.864 4.864 4.866 -0.002 RESID 87 (N): CA 50.689 50.689 51.884 -1.195 RESID 87 (N): CB 37.072 37.072 38.992 -1.920 RESID 87 (N): H 8.758 8.758 8.569 0.189 RESID 88 (C): N 123.141 123.141 123.931 -0.790 RESID 88 (C): HA 4.283 4.283 4.182 0.101 RESID 88 (C): CA 55.921 55.921 60.388 -4.467 RESID 88 (C): CB 38.389 38.389 26.024 12.365 RESID 88 (C): H 8.787 8.787 9.097 -0.310 RESID 89 (N): N 115.215 115.215 116.697 -1.482 RESID 89 (N): HA 4.640 4.640 4.478 0.162 RESID 89 (N): CA 54.137 54.137 55.276 -1.139 RESID 89 (N): CB 37.733 37.733 38.761 -1.028 RESID 89 (N): H 8.354 8.354 8.439 -0.085 RESID 90 (T): N 107.951 107.951 110.858 -2.907 RESID 90 (T): HA 4.436 4.436 4.338 0.098 RESID 90 (T): CA 60.400 60.400 61.367 -0.967 RESID 90 (T): CB 68.312 68.312 68.869 -0.557 RESID 90 (T): H 7.426 7.426 7.517 -0.091 RESID 91 (V): N 122.911 122.911 123.741 -0.830 RESID 91 (V): HA 3.757 3.757 4.132 -0.375 RESID 91 (V): CA 61.847 61.847 61.934 -0.087 RESID 91 (V): CB 31.984 31.984 32.557 -0.573 RESID 91 (V): H 6.937 6.937 7.546 -0.609 RESID 92 (K): N 126.987 126.987 128.232 -1.245 RESID 92 (K): HA 4.381 4.381 4.461 -0.080 RESID 92 (K): CA 54.742 54.742 56.156 -1.414 RESID 92 (K): CB 31.422 31.422 32.213 -0.791 RESID 92 (K): H 8.204 8.204 8.464 -0.260 N HA C CA CB H RESID 3 (S): -3.168 0.318 ----- -4.303 -0.408 -0.553 RESID 4 (C): 5.930 0.098 ----- -5.008 4.113 0.843 RESID 5 (G): 0.641 ----- ----- -1.620 ----- -0.014 RESID 6 (A): 4.136 0.200 ----- -0.192 -0.895 -0.570 RESID 7 (V): -0.322 -0.009 ----- -0.155 -0.785 0.282 RESID 8 (T): -2.604 -0.293 ----- -0.596 -0.513 0.062 RESID 9 (S): 0.228 0.060 ----- -0.741 -1.172 0.265 RESID 10 (D): 2.566 -0.059 ----- -0.429 -2.523 0.205 RESID 11 (L): -5.765 0.285 ----- -3.741 0.213 0.225 RESID 12 (S): 2.991 0.101 ----- -0.283 -0.472 -0.099 RESID 13 (P): ----- 0.334 ----- -0.507 -0.891 ----- RESID 14 (C): -3.058 0.414 ----- -7.937 15.197 1.124 RESID 15 (L): 0.296 0.083 ----- 0.811 -1.405 -0.289 RESID 16 (T): -0.608 -0.006 ----- -0.761 -1.078 0.839 RESID 17 (Y): 1.139 -0.031 ----- -0.503 0.133 -0.546 RESID 18 (L): 1.292 -0.054 ----- -0.189 -1.014 0.538 RESID 19 (T): -0.590 0.464 ----- -2.350 -1.187 -0.307 RESID 20 (G): -3.288 ----- ----- -0.297 ----- 0.101 RESID 21 (G): 0.047 ----- ----- 0.051 ----- 0.568 RESID 22 (P): ----- 0.158 ----- -1.554 -0.478 ----- RESID 23 (G): -2.298 ----- ----- -1.129 ----- 0.485 RESID 24 (P): ----- 0.343 ----- -1.702 0.565 ----- RESID 25 (S): 0.823 0.224 ----- -0.946 -0.266 0.603 RESID 26 (P): ----- 0.059 ----- -0.700 -0.995 ----- RESID 27 (Q): 0.256 0.016 ----- 0.065 -1.245 -0.341 RESID 28 (C): 0.806 0.128 ----- -3.220 10.922 -0.029 RESID 29 (C): -4.027 0.590 ----- -9.182 6.080 0.378 RESID 30 (G): 0.739 ----- ----- -0.940 ----- 0.785 RESID 31 (G): 2.049 ----- ----- 0.353 ----- 0.283 RESID 32 (V): -1.691 0.126 ----- -0.904 -0.647 -0.256 RESID 33 (K): -0.500 -0.080 ----- 0.353 -0.537 0.392 RESID 34 (K): -0.234 -0.114 ----- 0.123 -0.048 0.526 RESID 35 (L): 1.182 0.072 ----- -0.485 -1.540 0.222 RESID 36 (L): 1.622 -0.121 ----- -0.128 -1.632 0.335 RESID 37 (A): -0.849 0.075 ----- -0.782 -1.309 0.334 RESID 38 (A): -1.738 0.030 ----- -1.127 -1.108 -0.504 RESID 39 (A): 0.942 0.055 ----- -0.991 -1.506 -0.185 RESID 40 (N): -1.434 0.354 ----- -2.048 0.645 0.047 RESID 41 (T): -1.478 0.344 ----- -1.702 0.598 -0.137 RESID 42 (T): 4.720 -0.392 ----- 2.329 -0.815 0.980 RESID 43 (P): ----- 0.277 ----- -1.270 -1.060 ----- RESID 44 (D): 0.703 0.244 ----- -0.714 -0.374 -0.360 RESID 45 (R): 2.605 -0.152 ----- 0.061 -1.581 1.031 RESID 46 (Q): 1.637 -0.207 ----- -0.161 -1.329 -0.067 RESID 47 (A): 0.227 0.370 ----- -0.680 -0.895 0.612 RESID 48 (A): 0.647 -0.094 ----- -0.011 -2.168 0.940 RESID 49 (C): -0.196 0.045 ----- -3.138 10.843 -0.472 RESID 50 (N): 3.019 0.017 ----- -0.121 0.688 0.166 RESID 51 (C): 0.232 0.318 ----- -6.247 9.424 1.121 RESID 52 (L): 2.300 0.086 ----- -0.632 -0.784 -0.117 RESID 53 (K): 1.920 0.134 ----- -0.773 0.455 -0.049 RESID 54 (S): 1.232 -0.055 ----- -0.103 -0.947 0.203 RESID 55 (A): 1.219 -0.033 ----- -0.458 -1.695 1.179 RESID 56 (A): -0.844 -0.237 ----- -0.011 -1.970 -0.160 RESID 57 (G): -3.984 ----- ----- -0.952 ----- -0.298 RESID 58 (S): 0.101 0.095 ----- 0.054 -0.239 0.080 RESID 59 (I): -0.928 0.027 ----- -1.042 -0.413 -0.600 RESID 60 (T): 0.615 -0.247 ----- 0.784 -1.038 -0.193 RESID 61 (K): -2.874 0.258 ----- -1.648 -1.401 -0.370 RESID 62 (L): -0.410 -0.260 ----- -0.449 -0.773 -0.684 RESID 63 (N): 3.163 -0.018 ----- -0.630 -2.249 0.301 RESID 64 (T): 1.018 -0.080 ----- -0.699 -1.507 -0.116 RESID 65 (N): 3.058 0.059 ----- -0.652 -1.378 0.168 RESID 66 (N): 4.446 0.002 ----- -1.129 -2.969 0.866 RESID 67 (A): -0.398 -0.053 ----- 0.461 -1.512 0.045 RESID 68 (A): -2.119 0.227 ----- -0.464 -1.885 0.194 RESID 69 (A): -3.323 0.179 ----- -2.350 0.489 0.251 RESID 70 (L): -4.258 -0.242 ----- 0.459 -0.912 -0.279 RESID 71 (P): ----- -0.387 ----- 0.786 -1.116 ----- RESID 72 (G): -1.852 ----- ----- -0.685 ----- 0.414 RESID 73 (K): 0.233 -0.118 ----- -0.573 -0.671 -0.084 RESID 74 (C): -2.485 0.362 ----- -6.904 8.531 0.260 RESID 75 (G): 1.519 ----- ----- 0.151 ----- 0.366 RESID 76 (V): -3.193 0.113 ----- -2.371 0.907 -0.078 RESID 77 (N): -2.455 0.111 ----- -0.277 -0.067 0.399 RESID 78 (I): 2.433 0.153 ----- -0.364 1.394 0.031 RESID 79 (P): ----- 0.229 ----- -1.320 -2.199 ----- RESID 80 (Y): -2.073 -0.020 ----- -1.592 0.109 -0.510 RESID 81 (K): -1.741 0.003 ----- -1.280 -1.624 -0.025 RESID 82 (I): 6.039 -0.464 ----- 0.624 -1.977 0.616 RESID 83 (S): -0.365 -0.197 ----- -0.723 -1.256 -0.922 RESID 84 (T): -1.305 -0.044 ----- -0.692 -0.970 0.091 RESID 85 (T): -4.672 -0.157 ----- -0.662 -0.833 0.245 RESID 86 (T): 1.727 -0.522 ----- 1.292 -0.564 -0.392 RESID 87 (N): 2.099 -0.002 ----- -1.195 -1.920 0.189 RESID 88 (C): -0.790 0.101 ----- -4.467 12.365 -0.310 RESID 89 (N): -1.482 0.162 ----- -1.139 -1.028 -0.085 RESID 90 (T): -2.907 0.098 ----- -0.967 -0.557 -0.091 RESID 91 (V): -0.830 -0.375 ----- -0.087 -0.573 -0.609 RESID 92 (K): -1.245 -0.080 ----- -1.414 -0.791 -0.260 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 84 Average Difference: 0.090 +/- 2.367 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 100 Average Difference: -0.079 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.144 ppm Count: 91 Average Difference: 1.126 +/- 1.835 ppm DATA CS_STAT_INFO CB RMS: 3.390 ppm Count: 82 Average Difference: -0.177 +/- 3.406 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 84 Average Difference: -0.110 +/- 0.462 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 120.986 0.058 RESID 2 (I): HA 4.322 4.322 4.139 0.183 RESID 2 (I): CA 58.816 58.816 61.835 -3.019 RESID 2 (I): CB 38.202 38.202 37.641 0.561 RESID 2 (I): H 8.570 8.570 8.583 -0.013 RESID 3 (S): N 120.308 120.308 123.436 -3.128 RESID 3 (S): HA 4.785 4.785 4.457 0.328 RESID 3 (S): CA 55.188 55.188 59.758 -4.571 RESID 3 (S): CB 63.880 63.880 64.499 -0.619 RESID 3 (S): H 8.335 8.335 8.970 -0.635 RESID 4 (C): N 122.758 122.758 116.572 6.186 RESID 4 (C): HA 4.629 4.629 4.603 0.026 RESID 4 (C): CA 54.637 54.637 59.444 -4.807 RESID 4 (C): CB 32.296 32.296 28.099 4.197 RESID 4 (C): H 9.388 9.388 8.387 1.001 RESID 5 (G): N 110.873 110.873 109.970 0.903 RESID 5 (G): CA 46.355 46.355 48.083 -1.728 RESID 5 (G): H 8.836 8.836 8.923 -0.087 RESID 6 (A): N 125.059 125.059 121.206 3.853 RESID 6 (A): HA 4.266 4.266 4.183 0.083 RESID 6 (A): CA 53.833 53.833 53.669 0.164 RESID 6 (A): CB 17.580 17.580 18.706 -1.125 RESID 6 (A): H 7.591 7.591 7.946 -0.355 RESID 7 (V): N 117.520 117.520 119.268 -1.748 RESID 7 (V): HA 3.756 3.756 3.833 -0.077 RESID 7 (V): CA 65.367 65.367 64.363 1.004 RESID 7 (V): CB 30.893 30.893 31.186 -0.293 RESID 7 (V): H 7.614 7.614 7.543 0.071 RESID 8 (T): N 113.545 113.545 115.922 -2.377 RESID 8 (T): HA 3.742 3.742 3.973 -0.231 RESID 8 (T): CA 65.911 65.911 66.769 -0.858 RESID 8 (T): CB 67.643 67.643 68.132 -0.489 RESID 8 (T): H 8.337 8.337 8.479 -0.142 RESID 9 (S): N 116.994 116.994 117.179 -0.185 RESID 9 (S): HA 4.302 4.302 4.269 0.033 RESID 9 (S): CA 61.027 61.027 61.593 -0.566 RESID 9 (S): CB 62.046 62.046 63.100 -1.054 RESID 9 (S): H 7.902 7.902 7.652 0.250 RESID 10 (D): N 122.236 122.236 120.660 1.576 RESID 10 (D): HA 4.496 4.496 4.592 -0.096 RESID 10 (D): CA 55.883 55.883 56.188 -0.305 RESID 10 (D): CB 38.121 38.121 40.780 -2.659 RESID 10 (D): H 8.357 8.357 7.764 0.593 RESID 11 (L): N 114.751 114.751 120.392 -5.641 RESID 11 (L): HA 4.310 4.310 4.026 0.284 RESID 11 (L): CA 53.691 53.691 57.472 -3.781 RESID 11 (L): CB 41.925 41.925 41.746 0.179 RESID 11 (L): H 7.721 7.721 7.719 0.002 RESID 12 (S): N 118.323 118.323 115.311 3.012 RESID 12 (S): HA 4.367 4.367 4.264 0.103 RESID 12 (S): CA 63.064 63.064 63.343 -0.279 RESID 12 (S): CB 61.381 61.381 61.835 -0.454 RESID 12 (S): H 7.808 7.808 7.839 -0.031 RESID 13 (P): HA 4.774 4.774 4.433 0.341 RESID 13 (P): CA 64.150 64.150 64.625 -0.475 RESID 13 (P): CB 30.582 30.582 31.476 -0.894 RESID 14 (C): N 113.894 113.894 117.042 -3.148 RESID 14 (C): HA 4.901 4.901 4.474 0.427 RESID 14 (C): CA 53.613 53.613 61.628 -8.015 RESID 14 (C): CB 41.164 41.164 25.976 15.188 RESID 14 (C): H 8.800 8.800 7.664 1.136 RESID 15 (L): N 122.998 122.998 122.680 0.318 RESID 15 (L): HA 3.948 3.948 3.836 0.112 RESID 15 (L): CA 59.269 59.269 58.437 0.832 RESID 15 (L): CB 40.337 40.337 41.596 -1.259 RESID 15 (L): H 8.037 8.037 8.362 -0.325 RESID 16 (T): N 112.778 112.778 113.496 -0.718 RESID 16 (T): HA 3.923 3.923 3.929 -0.006 RESID 16 (T): CA 65.499 65.499 66.930 -1.431 RESID 16 (T): CB 67.771 67.771 68.843 -1.072 RESID 16 (T): H 8.575 8.575 7.702 0.873 RESID 17 (Y): N 123.047 123.047 121.691 1.356 RESID 17 (Y): HA 4.440 4.440 4.494 -0.054 RESID 17 (Y): CA 58.730 58.730 59.405 -0.675 RESID 17 (Y): CB 38.669 38.669 38.411 0.258 RESID 17 (Y): H 7.441 7.441 7.960 -0.519 RESID 18 (L): N 120.016 120.016 118.457 1.559 RESID 18 (L): HA 3.846 3.846 3.990 -0.144 RESID 18 (L): CA 56.594 56.594 56.557 0.037 RESID 18 (L): CB 40.792 40.792 41.769 -0.977 RESID 18 (L): H 8.878 8.878 8.316 0.562 RESID 19 (T): N 105.866 105.866 107.616 -1.750 RESID 19 (T): HA 4.776 4.776 4.353 0.423 RESID 19 (T): CA 60.526 60.526 62.040 -1.514 RESID 19 (T): CB 68.447 68.447 69.324 -0.877 RESID 19 (T): H 7.593 7.593 7.706 -0.113 RESID 20 (G): N 107.211 107.211 110.016 -2.805 RESID 20 (G): CA 44.570 44.570 44.959 -0.389 RESID 20 (G): H 7.718 7.718 7.559 0.159 RESID 21 (G): N 110.612 110.612 110.308 0.304 RESID 21 (G): CA 43.706 43.706 43.445 0.261 RESID 21 (G): H 8.399 8.399 7.842 0.557 RESID 22 (P): HA 4.640 4.640 4.500 0.140 RESID 22 (P): CA 62.058 62.058 63.604 -1.546 RESID 22 (P): CB 31.882 31.882 32.386 -0.504 RESID 23 (G): N 106.414 106.414 107.984 -1.570 RESID 23 (G): CA 42.986 42.986 44.080 -1.094 RESID 23 (G): H 8.292 8.292 7.793 0.499 RESID 24 (P): HA 4.051 4.051 3.676 0.375 RESID 24 (P): CA 60.514 60.514 62.162 -1.648 RESID 24 (P): CB 33.201 33.201 32.065 1.136 RESID 25 (S): N 120.709 120.709 119.756 0.953 RESID 25 (S): HA 4.728 4.728 4.503 0.225 RESID 25 (S): CA 55.570 55.570 56.551 -0.981 RESID 25 (S): CB 62.287 62.287 62.555 -0.268 RESID 25 (S): H 8.842 8.842 8.221 0.621 RESID 26 (P): HA 4.325 4.325 4.257 0.068 RESID 26 (P): CA 64.750 64.750 65.509 -0.759 RESID 26 (P): CB 30.837 30.837 31.823 -0.986 RESID 27 (Q): N 117.621 117.621 117.371 0.250 RESID 27 (Q): HA 4.146 4.146 4.137 0.009 RESID 27 (Q): CA 58.985 58.985 59.273 -0.288 RESID 27 (Q): CB 26.697 26.697 27.869 -1.171 RESID 27 (Q): H 8.622 8.622 8.978 -0.356 RESID 28 (C): N 119.880 119.880 118.854 1.026 RESID 28 (C): HA 4.381 4.381 4.250 0.131 RESID 28 (C): CA 58.300 58.300 61.411 -3.111 RESID 28 (C): CB 36.572 36.572 25.625 10.947 RESID 28 (C): H 8.107 8.107 8.110 -0.003 RESID 29 (C): N 116.049 116.049 120.107 -4.058 RESID 29 (C): HA 4.676 4.676 4.082 0.594 RESID 29 (C): CA 54.207 54.207 63.342 -9.135 RESID 29 (C): CB 32.154 32.154 26.070 6.084 RESID 29 (C): H 8.279 8.279 7.891 0.388 RESID 30 (G): N 108.311 108.311 107.501 0.810 RESID 30 (G): CA 46.450 46.450 47.353 -0.903 RESID 30 (G): H 8.790 8.790 8.007 0.783 RESID 31 (G): N 112.061 112.061 110.012 2.049 RESID 31 (G): CA 46.754 46.754 46.388 0.366 RESID 31 (G): H 7.968 7.968 7.682 0.286 RESID 32 (V): N 121.447 121.447 123.120 -1.673 RESID 32 (V): HA 3.567 3.567 3.435 0.132 RESID 32 (V): CA 65.906 65.906 66.824 -0.918 RESID 32 (V): CB 30.984 30.984 31.626 -0.642 RESID 32 (V): H 8.129 8.129 8.380 -0.251 RESID 33 (K): N 117.852 117.852 117.962 -0.110 RESID 33 (K): HA 3.867 3.867 3.945 -0.078 RESID 33 (K): CA 59.856 59.856 59.471 0.385 RESID 33 (K): CB 31.515 31.515 31.972 -0.457 RESID 33 (K): H 8.300 8.300 7.847 0.453 RESID 34 (K): N 120.312 120.312 120.255 0.057 RESID 34 (K): HA 4.012 4.012 4.112 -0.100 RESID 34 (K): CA 58.962 58.962 58.823 0.139 RESID 34 (K): CB 32.139 32.139 32.398 -0.259 RESID 34 (K): H 7.940 7.940 7.355 0.585 RESID 35 (L): N 121.249 121.249 120.008 1.241 RESID 35 (L): HA 4.135 4.135 4.061 0.074 RESID 35 (L): CA 57.427 57.427 57.705 -0.278 RESID 35 (L): CB 40.642 40.642 42.254 -1.612 RESID 35 (L): H 7.904 7.904 7.664 0.240 RESID 36 (L): N 117.131 117.131 115.281 1.850 RESID 36 (L): HA 4.120 4.120 4.181 -0.061 RESID 36 (L): CA 56.215 56.215 55.982 0.233 RESID 36 (L): CB 40.640 40.640 42.177 -1.537 RESID 36 (L): H 7.889 7.889 7.514 0.375 RESID 37 (A): N 120.483 120.483 120.146 0.337 RESID 37 (A): HA 4.214 4.214 4.157 0.057 RESID 37 (A): CA 53.148 53.148 53.824 -0.676 RESID 37 (A): CB 17.492 17.492 18.997 -1.506 RESID 37 (A): H 7.970 7.970 7.542 0.428 RESID 38 (A): N 118.293 118.293 119.824 -1.531 RESID 38 (A): HA 4.276 4.276 4.296 -0.020 RESID 38 (A): CA 52.154 52.154 52.323 -0.169 RESID 38 (A): CB 18.077 18.077 19.393 -1.316 RESID 38 (A): H 7.363 7.363 7.903 -0.540 RESID 39 (A): N 121.254 121.254 119.079 2.175 RESID 39 (A): HA 4.518 4.518 4.739 -0.221 RESID 39 (A): CA 49.935 49.935 51.465 -1.530 RESID 39 (A): CB 16.949 16.949 19.683 -2.734 RESID 39 (A): H 7.395 7.395 6.992 0.403 RESID 40 (N): N 119.862 119.862 120.054 -0.192 RESID 40 (N): HA 4.940 4.940 4.796 0.144 RESID 40 (N): CA 53.048 53.048 53.471 -0.423 RESID 40 (N): CB 39.671 39.671 40.069 -0.397 RESID 40 (N): H 8.763 8.763 8.853 -0.090 RESID 41 (T): N 108.589 108.589 111.099 -2.510 RESID 41 (T): HA 4.703 4.703 4.586 0.117 RESID 41 (T): CA 58.955 58.955 60.574 -1.619 RESID 41 (T): CB 71.590 71.590 70.635 0.955 RESID 41 (T): H 7.694 7.694 7.624 0.070 RESID 42 (T): N 119.270 119.270 115.095 4.175 RESID 42 (T): HA 3.971 3.971 4.550 -0.579 RESID 42 (T): CA 68.368 68.368 66.082 2.285 RESID 42 (T): CB 65.706 65.706 66.072 -0.366 RESID 42 (T): H 9.330 9.330 8.418 0.912 RESID 43 (P): HA 4.405 4.405 4.203 0.202 RESID 43 (P): CA 65.149 65.149 66.310 -1.161 RESID 43 (P): CB 30.185 30.185 31.341 -1.156 RESID 44 (D): N 117.439 117.439 116.820 0.619 RESID 44 (D): HA 4.615 4.615 4.446 0.169 RESID 44 (D): CA 56.507 56.507 57.200 -0.693 RESID 44 (D): CB 39.964 39.964 40.278 -0.314 RESID 44 (D): H 7.353 7.353 7.720 -0.367 RESID 45 (R): N 122.345 122.345 118.743 3.602 RESID 45 (R): HA 3.831 3.831 4.073 -0.242 RESID 45 (R): CA 59.464 59.464 58.978 0.486 RESID 45 (R): CB 28.530 28.530 29.863 -1.333 RESID 45 (R): H 8.466 8.466 7.575 0.891 RESID 46 (Q): N 120.475 120.475 119.491 0.984 RESID 46 (Q): HA 3.764 3.764 4.096 -0.332 RESID 46 (Q): CA 58.848 58.848 59.258 -0.410 RESID 46 (Q): CB 27.261 27.261 28.746 -1.485 RESID 46 (Q): H 8.214 8.214 8.189 0.025 RESID 47 (A): N 122.392 122.392 122.276 0.116 RESID 47 (A): HA 4.272 4.272 3.899 0.373 RESID 47 (A): CA 54.427 54.427 55.226 -0.799 RESID 47 (A): CB 17.337 17.337 18.201 -0.864 RESID 47 (A): H 8.150 8.150 7.604 0.546 RESID 48 (A): N 121.429 121.429 120.544 0.885 RESID 48 (A): HA 3.790 3.790 3.886 -0.096 RESID 48 (A): CA 55.381 55.381 55.496 -0.115 RESID 48 (A): CB 16.262 16.262 18.346 -2.084 RESID 48 (A): H 8.633 8.633 7.754 0.879 RESID 49 (C): N 117.491 117.491 118.040 -0.549 RESID 49 (C): HA 4.120 4.120 4.072 0.048 RESID 49 (C): CA 59.720 59.720 63.527 -3.807 RESID 49 (C): CB 35.772 35.772 25.349 10.423 RESID 49 (C): H 7.645 7.645 8.158 -0.513 RESID 50 (N): N 120.998 120.998 118.424 2.574 RESID 50 (N): HA 4.485 4.485 4.494 -0.009 RESID 50 (N): CA 56.093 56.093 56.312 -0.219 RESID 50 (N): CB 38.101 38.101 37.561 0.540 RESID 50 (N): H 8.265 8.265 8.033 0.232 RESID 51 (C): N 119.531 119.531 119.414 0.117 RESID 51 (C): HA 4.595 4.595 4.220 0.375 RESID 51 (C): CA 55.630 55.630 62.927 -7.297 RESID 51 (C): CB 35.660 35.660 26.097 9.563 RESID 51 (C): H 8.752 8.752 7.818 0.934 RESID 52 (L): N 123.746 123.746 121.082 2.664 RESID 52 (L): HA 4.016 4.016 3.873 0.143 RESID 52 (L): CA 57.636 57.636 58.269 -0.633 RESID 52 (L): CB 41.128 41.128 41.812 -0.684 RESID 52 (L): H 8.576 8.576 8.842 -0.266 RESID 53 (K): N 121.121 121.121 120.085 1.036 RESID 53 (K): HA 4.044 4.044 3.934 0.110 RESID 53 (K): CA 58.965 58.965 59.719 -0.754 RESID 53 (K): CB 32.663 32.663 32.364 0.299 RESID 53 (K): H 8.398 8.398 8.530 -0.132 RESID 54 (S): N 114.194 114.194 113.182 1.012 RESID 54 (S): HA 4.257 4.257 4.221 0.036 RESID 54 (S): CA 60.520 60.520 61.051 -0.531 RESID 54 (S): CB 62.229 62.229 63.299 -1.070 RESID 54 (S): H 7.972 7.972 7.819 0.153 RESID 55 (A): N 124.997 124.997 123.693 1.304 RESID 55 (A): HA 4.138 4.138 4.142 -0.004 RESID 55 (A): CA 54.118 54.118 54.360 -0.242 RESID 55 (A): CB 16.630 16.630 18.422 -1.792 RESID 55 (A): H 8.317 8.317 7.179 1.138 RESID 56 (A): N 119.526 119.526 120.852 -1.326 RESID 56 (A): HA 3.909 3.909 4.128 -0.219 RESID 56 (A): CA 54.220 54.220 54.462 -0.242 RESID 56 (A): CB 16.183 16.183 18.436 -2.253 RESID 56 (A): H 8.419 8.419 8.721 -0.302 RESID 57 (G): N 102.346 102.346 105.466 -3.120 RESID 57 (G): CA 45.331 45.331 46.041 -0.710 RESID 57 (G): H 7.766 7.766 7.930 -0.164 RESID 58 (S): N 114.542 114.542 114.823 -0.281 RESID 58 (S): HA 4.570 4.570 4.598 -0.028 RESID 58 (S): CA 58.053 58.053 58.121 -0.068 RESID 58 (S): CB 63.586 63.586 63.360 0.226 RESID 58 (S): H 7.644 7.644 7.572 0.072 RESID 59 (I): N 123.033 123.033 124.043 -1.010 RESID 59 (I): HA 4.135 4.135 4.202 -0.067 RESID 59 (I): CA 60.213 60.213 59.367 0.847 RESID 59 (I): CB 37.490 37.490 37.318 0.172 RESID 59 (I): H 7.217 7.217 7.630 -0.413 RESID 60 (T): N 123.206 123.206 122.677 0.529 RESID 60 (T): HA 4.042 4.042 4.154 -0.112 RESID 60 (T): CA 64.017 64.017 63.709 0.308 RESID 60 (T): CB 68.029 68.029 68.896 -0.867 RESID 60 (T): H 8.316 8.316 8.580 -0.264 RESID 61 (K): N 120.529 120.529 123.117 -2.588 RESID 61 (K): HA 4.245 4.245 3.988 0.257 RESID 61 (K): CA 54.976 54.976 56.582 -1.606 RESID 61 (K): CB 29.834 29.834 31.290 -1.456 RESID 61 (K): H 8.363 8.363 8.624 -0.261 RESID 62 (L): N 120.294 120.294 120.696 -0.402 RESID 62 (L): HA 3.851 3.851 4.120 -0.269 RESID 62 (L): CA 55.417 55.417 55.911 -0.494 RESID 62 (L): CB 41.890 41.890 42.682 -0.792 RESID 62 (L): H 7.281 7.281 7.840 -0.559 RESID 63 (N): N 127.060 127.060 124.379 2.681 RESID 63 (N): HA 4.911 4.911 4.958 -0.047 RESID 63 (N): CA 51.736 51.736 52.059 -0.323 RESID 63 (N): CB 37.757 37.757 39.197 -1.440 RESID 63 (N): H 9.140 9.140 8.798 0.342 RESID 64 (T): N 120.092 120.092 119.936 0.156 RESID 64 (T): HA 3.858 3.858 3.945 -0.087 RESID 64 (T): CA 64.785 64.785 65.734 -0.949 RESID 64 (T): CB 67.348 67.348 68.799 -1.451 RESID 64 (T): H 8.591 8.591 8.728 -0.137 RESID 65 (N): N 122.671 122.671 119.969 2.702 RESID 65 (N): HA 4.528 4.528 4.537 -0.009 RESID 65 (N): CA 55.665 55.665 55.941 -0.276 RESID 65 (N): CB 36.803 36.803 38.010 -1.206 RESID 65 (N): H 8.214 8.214 8.089 0.125 RESID 66 (N): N 123.244 123.244 118.577 4.667 RESID 66 (N): HA 4.363 4.363 4.373 -0.010 RESID 66 (N): CA 54.303 54.303 55.517 -1.214 RESID 66 (N): CB 34.749 34.749 37.698 -2.949 RESID 66 (N): H 8.554 8.554 7.706 0.848 RESID 67 (A): N 122.056 122.056 122.459 -0.403 RESID 67 (A): HA 3.915 3.915 3.971 -0.056 RESID 67 (A): CA 55.051 55.051 54.637 0.414 RESID 67 (A): CB 16.949 16.949 18.472 -1.523 RESID 67 (A): H 8.247 8.247 8.181 0.066 RESID 68 (A): N 117.452 117.452 119.581 -2.129 RESID 68 (A): HA 4.289 4.289 4.089 0.200 RESID 68 (A): CA 53.535 53.535 54.051 -0.516 RESID 68 (A): CB 17.509 17.509 19.417 -1.908 RESID 68 (A): H 7.729 7.729 7.553 0.176 RESID 69 (A): N 118.674 118.674 121.971 -3.297 RESID 69 (A): HA 4.367 4.367 4.204 0.163 RESID 69 (A): CA 52.213 52.213 54.559 -2.346 RESID 69 (A): CB 18.770 18.770 18.286 0.484 RESID 69 (A): H 7.793 7.793 7.559 0.234 RESID 70 (L): N 117.440 117.440 121.735 -4.295 RESID 70 (L): HA 4.200 4.200 4.455 -0.255 RESID 70 (L): CA 60.036 60.036 59.592 0.444 RESID 70 (L): CB 38.800 38.800 39.726 -0.926 RESID 70 (L): H 7.622 7.622 7.842 -0.220 RESID 71 (P): HA 3.903 3.903 4.278 -0.375 RESID 71 (P): CA 66.495 66.495 65.408 1.087 RESID 71 (P): CB 29.877 29.877 31.092 -1.215 RESID 72 (G): N 106.133 106.133 107.946 -1.813 RESID 72 (G): CA 46.421 46.421 47.082 -0.661 RESID 72 (G): H 8.435 8.435 8.044 0.391 RESID 73 (K): N 121.515 121.515 121.335 0.180 RESID 73 (K): HA 4.197 4.197 4.315 -0.118 RESID 73 (K): CA 57.499 57.499 58.131 -0.632 RESID 73 (K): CB 31.999 31.999 32.712 -0.713 RESID 73 (K): H 8.409 8.409 8.493 -0.084 RESID 74 (C): N 114.783 114.783 117.230 -2.447 RESID 74 (C): HA 4.949 4.949 4.568 0.381 RESID 74 (C): CA 51.661 51.661 58.390 -6.729 RESID 74 (C): CB 34.763 34.763 26.212 8.551 RESID 74 (C): H 7.848 7.848 7.557 0.291 RESID 75 (G): N 109.635 109.635 108.564 1.071 RESID 75 (G): CA 45.896 45.896 45.535 0.361 RESID 75 (G): H 7.958 7.958 7.604 0.353 RESID 76 (V): N 115.877 115.877 119.460 -3.583 RESID 76 (V): HA 4.457 4.457 4.332 0.125 RESID 76 (V): CA 58.986 58.986 60.574 -1.588 RESID 76 (V): CB 33.598 33.598 35.391 -1.793 RESID 76 (V): H 8.156 8.156 8.089 0.067 RESID 77 (N): N 121.422 121.422 126.021 -4.599 RESID 77 (N): HA 4.829 4.829 4.878 -0.049 RESID 77 (N): CA 51.789 51.789 51.822 -0.033 RESID 77 (N): CB 39.118 39.118 39.843 -0.725 RESID 77 (N): H 8.398 8.398 8.310 0.088 RESID 78 (I): N 119.375 119.375 117.617 1.758 RESID 78 (I): HA 4.640 4.640 4.532 0.108 RESID 78 (I): CA 57.185 57.185 57.690 -0.505 RESID 78 (I): CB 39.656 39.656 37.938 1.718 RESID 78 (I): H 8.022 8.022 8.326 -0.304 RESID 79 (P): HA 4.601 4.601 4.297 0.304 RESID 79 (P): CA 62.877 62.877 64.410 -1.533 RESID 79 (P): CB 29.833 29.833 31.659 -1.826 RESID 80 (Y): N 115.555 115.555 118.011 -2.456 RESID 80 (Y): HA 4.782 4.782 4.757 0.025 RESID 80 (Y): CA 54.030 54.030 55.197 -1.167 RESID 80 (Y): CB 39.347 39.347 40.244 -0.897 RESID 80 (Y): H 6.743 6.743 7.330 -0.587 RESID 81 (K): N 117.339 117.339 119.268 -1.929 RESID 81 (K): HA 4.502 4.502 4.545 -0.043 RESID 81 (K): CA 53.866 53.866 55.853 -1.988 RESID 81 (K): CB 33.442 33.442 33.930 -0.488 RESID 81 (K): H 8.334 8.334 8.442 -0.108 RESID 82 (I): N 126.103 126.103 121.096 5.007 RESID 82 (I): HA 3.972 3.972 4.410 -0.438 RESID 82 (I): CA 61.457 61.457 60.692 0.765 RESID 82 (I): CB 35.692 35.692 37.326 -1.634 RESID 82 (I): H 9.201 9.201 8.593 0.608 RESID 83 (S): N 119.780 119.780 121.592 -1.812 RESID 83 (S): HA 4.570 4.570 4.629 -0.059 RESID 83 (S): CA 55.560 55.560 57.778 -2.218 RESID 83 (S): CB 63.852 63.852 65.108 -1.256 RESID 83 (S): H 7.421 7.421 8.360 -0.939 RESID 84 (T): N 113.742 113.742 115.531 -1.789 RESID 84 (T): HA 4.240 4.240 4.292 -0.052 RESID 84 (T): CA 63.400 63.400 62.472 0.928 RESID 84 (T): CB 67.971 67.971 68.725 -0.754 RESID 84 (T): H 8.703 8.703 8.623 0.080 RESID 85 (T): N 108.994 108.994 113.881 -4.887 RESID 85 (T): HA 4.441 4.441 4.588 -0.147 RESID 85 (T): CA 60.606 60.606 60.650 -0.044 RESID 85 (T): CB 68.446 68.446 68.806 -0.360 RESID 85 (T): H 8.034 8.034 7.722 0.312 RESID 86 (T): N 120.666 120.666 117.741 2.925 RESID 86 (T): HA 3.869 3.869 4.401 -0.532 RESID 86 (T): CA 63.395 63.395 61.781 1.615 RESID 86 (T): CB 69.597 69.597 70.629 -1.032 RESID 86 (T): H 7.094 7.094 7.809 -0.715 RESID 87 (N): N 124.625 124.625 123.546 1.079 RESID 87 (N): HA 4.864 4.864 4.856 0.008 RESID 87 (N): CA 50.689 50.689 52.083 -1.394 RESID 87 (N): CB 37.072 37.072 38.956 -1.884 RESID 87 (N): H 8.758 8.758 8.550 0.208 RESID 88 (C): N 123.141 123.141 120.141 3.000 RESID 88 (C): HA 4.283 4.283 3.773 0.510 RESID 88 (C): CA 55.921 55.921 58.456 -2.535 RESID 88 (C): CB 38.389 38.389 26.739 11.650 RESID 88 (C): H 8.787 8.787 8.837 -0.050 RESID 89 (N): N 115.215 115.215 118.987 -3.772 RESID 89 (N): HA 4.640 4.640 4.616 0.024 RESID 89 (N): CA 54.137 54.137 54.555 -0.418 RESID 89 (N): CB 37.733 37.733 38.657 -0.923 RESID 89 (N): H 8.354 8.354 8.088 0.266 RESID 90 (T): N 107.951 107.951 113.650 -5.699 RESID 90 (T): HA 4.436 4.436 4.479 -0.043 RESID 90 (T): CA 60.400 60.400 60.755 -0.355 RESID 90 (T): CB 68.312 68.312 69.091 -0.779 RESID 90 (T): H 7.426 7.426 7.634 -0.208 RESID 91 (V): N 122.911 122.911 122.966 -0.055 RESID 91 (V): HA 3.757 3.757 3.870 -0.113 RESID 91 (V): CA 61.847 61.847 62.967 -1.119 RESID 91 (V): CB 31.984 31.984 32.402 -0.418 RESID 91 (V): H 6.937 6.937 7.453 -0.516 RESID 92 (K): N 126.987 126.987 128.024 -1.037 RESID 92 (K): HA 4.381 4.381 4.508 -0.127 RESID 92 (K): CA 54.742 54.742 56.254 -1.512 RESID 92 (K): CB 31.422 31.422 32.118 -0.696 RESID 92 (K): H 8.204 8.204 8.547 -0.343 N HA C CA CB H RESID 3 (S): -3.128 0.328 ----- -4.571 -0.619 -0.635 RESID 4 (C): 6.186 0.026 ----- -4.807 4.197 1.001 RESID 5 (G): 0.903 ----- ----- -1.728 ----- -0.087 RESID 6 (A): 3.853 0.083 ----- 0.164 -1.125 -0.355 RESID 7 (V): -1.748 -0.077 ----- 1.004 -0.293 0.071 RESID 8 (T): -2.377 -0.231 ----- -0.858 -0.489 -0.142 RESID 9 (S): -0.185 0.033 ----- -0.566 -1.054 0.250 RESID 10 (D): 1.576 -0.096 ----- -0.305 -2.659 0.593 RESID 11 (L): -5.641 0.284 ----- -3.781 0.179 0.002 RESID 12 (S): 3.012 0.103 ----- -0.279 -0.454 -0.031 RESID 13 (P): ----- 0.341 ----- -0.475 -0.894 ----- RESID 14 (C): -3.148 0.427 ----- -8.015 15.188 1.136 RESID 15 (L): 0.318 0.112 ----- 0.832 -1.259 -0.325 RESID 16 (T): -0.718 -0.006 ----- -1.431 -1.072 0.873 RESID 17 (Y): 1.356 -0.054 ----- -0.675 0.258 -0.519 RESID 18 (L): 1.559 -0.144 ----- 0.037 -0.977 0.562 RESID 19 (T): -1.750 0.423 ----- -1.514 -0.877 -0.113 RESID 20 (G): -2.805 ----- ----- -0.389 ----- 0.159 RESID 21 (G): 0.304 ----- ----- 0.261 ----- 0.557 RESID 22 (P): ----- 0.140 ----- -1.546 -0.504 ----- RESID 23 (G): -1.570 ----- ----- -1.094 ----- 0.499 RESID 24 (P): ----- 0.375 ----- -1.648 1.136 ----- RESID 25 (S): 0.953 0.225 ----- -0.981 -0.268 0.621 RESID 26 (P): ----- 0.068 ----- -0.759 -0.986 ----- RESID 27 (Q): 0.250 0.009 ----- -0.288 -1.171 -0.356 RESID 28 (C): 1.026 0.131 ----- -3.111 10.947 -0.003 RESID 29 (C): -4.058 0.594 ----- -9.135 6.084 0.388 RESID 30 (G): 0.810 ----- ----- -0.903 ----- 0.783 RESID 31 (G): 2.049 ----- ----- 0.366 ----- 0.286 RESID 32 (V): -1.673 0.132 ----- -0.918 -0.642 -0.251 RESID 33 (K): -0.110 -0.078 ----- 0.385 -0.457 0.453 RESID 34 (K): 0.057 -0.100 ----- 0.139 -0.259 0.585 RESID 35 (L): 1.241 0.074 ----- -0.278 -1.612 0.240 RESID 36 (L): 1.850 -0.061 ----- 0.233 -1.537 0.375 RESID 37 (A): 0.337 0.057 ----- -0.676 -1.506 0.428 RESID 38 (A): -1.531 -0.020 ----- -0.169 -1.316 -0.540 RESID 39 (A): 2.175 -0.221 ----- -1.530 -2.734 0.403 RESID 40 (N): -0.192 0.144 ----- -0.423 -0.397 -0.090 RESID 41 (T): -2.510 0.117 ----- -1.619 0.955 0.070 RESID 42 (T): 4.175 -0.579 ----- 2.285 -0.366 0.912 RESID 43 (P): ----- 0.202 ----- -1.161 -1.156 ----- RESID 44 (D): 0.619 0.169 ----- -0.693 -0.314 -0.367 RESID 45 (R): 3.602 -0.242 ----- 0.486 -1.333 0.891 RESID 46 (Q): 0.984 -0.332 ----- -0.410 -1.485 0.025 RESID 47 (A): 0.116 0.373 ----- -0.799 -0.864 0.546 RESID 48 (A): 0.885 -0.096 ----- -0.115 -2.084 0.879 RESID 49 (C): -0.549 0.048 ----- -3.807 10.423 -0.513 RESID 50 (N): 2.574 -0.009 ----- -0.219 0.540 0.232 RESID 51 (C): 0.117 0.375 ----- -7.297 9.563 0.934 RESID 52 (L): 2.664 0.143 ----- -0.633 -0.684 -0.266 RESID 53 (K): 1.036 0.110 ----- -0.754 0.299 -0.132 RESID 54 (S): 1.012 0.036 ----- -0.531 -1.070 0.153 RESID 55 (A): 1.304 -0.004 ----- -0.242 -1.792 1.138 RESID 56 (A): -1.326 -0.219 ----- -0.242 -2.253 -0.302 RESID 57 (G): -3.120 ----- ----- -0.710 ----- -0.164 RESID 58 (S): -0.281 -0.028 ----- -0.068 0.226 0.072 RESID 59 (I): -1.010 -0.067 ----- 0.847 0.172 -0.413 RESID 60 (T): 0.529 -0.112 ----- 0.308 -0.867 -0.264 RESID 61 (K): -2.588 0.257 ----- -1.606 -1.456 -0.261 RESID 62 (L): -0.402 -0.269 ----- -0.494 -0.792 -0.559 RESID 63 (N): 2.681 -0.047 ----- -0.323 -1.440 0.342 RESID 64 (T): 0.156 -0.087 ----- -0.949 -1.451 -0.137 RESID 65 (N): 2.702 -0.009 ----- -0.276 -1.206 0.125 RESID 66 (N): 4.667 -0.010 ----- -1.214 -2.949 0.848 RESID 67 (A): -0.403 -0.056 ----- 0.414 -1.523 0.066 RESID 68 (A): -2.129 0.200 ----- -0.516 -1.908 0.176 RESID 69 (A): -3.297 0.163 ----- -2.346 0.484 0.234 RESID 70 (L): -4.295 -0.255 ----- 0.444 -0.926 -0.220 RESID 71 (P): ----- -0.375 ----- 1.087 -1.215 ----- RESID 72 (G): -1.813 ----- ----- -0.661 ----- 0.391 RESID 73 (K): 0.180 -0.118 ----- -0.632 -0.713 -0.084 RESID 74 (C): -2.447 0.381 ----- -6.729 8.551 0.291 RESID 75 (G): 1.071 ----- ----- 0.361 ----- 0.353 RESID 76 (V): -3.583 0.125 ----- -1.588 -1.793 0.067 RESID 77 (N): -4.599 -0.049 ----- -0.033 -0.725 0.088 RESID 78 (I): 1.758 0.108 ----- -0.505 1.718 -0.304 RESID 79 (P): ----- 0.304 ----- -1.533 -1.826 ----- RESID 80 (Y): -2.456 0.025 ----- -1.167 -0.897 -0.587 RESID 81 (K): -1.929 -0.043 ----- -1.988 -0.488 -0.108 RESID 82 (I): 5.007 -0.438 ----- 0.765 -1.634 0.608 RESID 83 (S): -1.812 -0.059 ----- -2.218 -1.256 -0.939 RESID 84 (T): -1.789 -0.052 ----- 0.928 -0.754 0.080 RESID 85 (T): -4.887 -0.147 ----- -0.044 -0.360 0.312 RESID 86 (T): 2.925 -0.532 ----- 1.615 -1.032 -0.715 RESID 87 (N): 1.079 0.008 ----- -1.394 -1.884 0.208 RESID 88 (C): 3.000 0.510 ----- -2.535 11.650 -0.050 RESID 89 (N): -3.772 0.024 ----- -0.418 -0.923 0.266 RESID 90 (T): -5.699 -0.043 ----- -0.355 -0.779 -0.208 RESID 91 (V): -0.055 -0.113 ----- -1.119 -0.418 -0.516 RESID 92 (K): -1.037 -0.127 ----- -1.512 -0.696 -0.343 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 84 Average Difference: 0.163 +/- 2.470 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 100 Average Difference: -0.062 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.150 ppm Count: 91 Average Difference: 1.037 +/- 1.894 ppm DATA CS_STAT_INFO CB RMS: 3.355 ppm Count: 82 Average Difference: -0.154 +/- 3.372 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 84 Average Difference: -0.115 +/- 0.458 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 121.273 -0.229 RESID 2 (I): HA 4.322 4.322 4.090 0.232 RESID 2 (I): CA 58.816 58.816 61.831 -3.015 RESID 2 (I): CB 38.202 38.202 37.710 0.492 RESID 2 (I): H 8.570 8.570 8.543 0.027 RESID 3 (S): N 120.308 120.308 123.150 -2.842 RESID 3 (S): HA 4.785 4.785 4.517 0.268 RESID 3 (S): CA 55.188 55.188 59.781 -4.593 RESID 3 (S): CB 63.880 63.880 64.329 -0.449 RESID 3 (S): H 8.335 8.335 8.933 -0.598 RESID 4 (C): N 122.758 122.758 116.534 6.224 RESID 4 (C): HA 4.629 4.629 4.558 0.071 RESID 4 (C): CA 54.637 54.637 59.760 -5.123 RESID 4 (C): CB 32.296 32.296 27.616 4.680 RESID 4 (C): H 9.388 9.388 8.455 0.933 RESID 5 (G): N 110.873 110.873 110.019 0.854 RESID 5 (G): CA 46.355 46.355 48.036 -1.681 RESID 5 (G): H 8.836 8.836 8.977 -0.141 RESID 6 (A): N 125.059 125.059 121.599 3.460 RESID 6 (A): HA 4.266 4.266 4.138 0.128 RESID 6 (A): CA 53.833 53.833 53.973 -0.140 RESID 6 (A): CB 17.580 17.580 18.620 -1.040 RESID 6 (A): H 7.591 7.591 7.996 -0.405 RESID 7 (V): N 117.520 117.520 118.975 -1.455 RESID 7 (V): HA 3.756 3.756 3.837 -0.081 RESID 7 (V): CA 65.367 65.367 64.373 0.994 RESID 7 (V): CB 30.893 30.893 31.349 -0.456 RESID 7 (V): H 7.614 7.614 7.433 0.181 RESID 8 (T): N 113.545 113.545 116.393 -2.848 RESID 8 (T): HA 3.742 3.742 3.964 -0.222 RESID 8 (T): CA 65.911 65.911 67.127 -1.216 RESID 8 (T): CB 67.643 67.643 68.484 -0.841 RESID 8 (T): H 8.337 8.337 8.590 -0.253 RESID 9 (S): N 116.994 116.994 116.951 0.043 RESID 9 (S): HA 4.302 4.302 4.219 0.083 RESID 9 (S): CA 61.027 61.027 61.404 -0.377 RESID 9 (S): CB 62.046 62.046 63.221 -1.175 RESID 9 (S): H 7.902 7.902 7.603 0.299 RESID 10 (D): N 122.236 122.236 120.592 1.644 RESID 10 (D): HA 4.496 4.496 4.585 -0.089 RESID 10 (D): CA 55.883 55.883 56.247 -0.364 RESID 10 (D): CB 38.121 38.121 40.860 -2.739 RESID 10 (D): H 8.357 8.357 7.766 0.591 RESID 11 (L): N 114.751 114.751 120.570 -5.819 RESID 11 (L): HA 4.310 4.310 4.021 0.289 RESID 11 (L): CA 53.691 53.691 57.530 -3.839 RESID 11 (L): CB 41.925 41.925 41.766 0.159 RESID 11 (L): H 7.721 7.721 7.741 -0.020 RESID 12 (S): N 118.323 118.323 115.378 2.945 RESID 12 (S): HA 4.367 4.367 4.266 0.101 RESID 12 (S): CA 63.064 63.064 63.424 -0.360 RESID 12 (S): CB 61.381 61.381 61.775 -0.394 RESID 12 (S): H 7.808 7.808 7.841 -0.033 RESID 13 (P): HA 4.774 4.774 4.433 0.341 RESID 13 (P): CA 64.150 64.150 64.499 -0.349 RESID 13 (P): CB 30.582 30.582 31.559 -0.977 RESID 14 (C): N 113.894 113.894 117.582 -3.688 RESID 14 (C): HA 4.901 4.901 4.504 0.397 RESID 14 (C): CA 53.613 53.613 60.683 -7.070 RESID 14 (C): CB 41.164 41.164 26.411 14.753 RESID 14 (C): H 8.800 8.800 7.655 1.145 RESID 15 (L): N 122.998 122.998 122.680 0.318 RESID 15 (L): HA 3.948 3.948 3.857 0.091 RESID 15 (L): CA 59.269 59.269 58.396 0.873 RESID 15 (L): CB 40.337 40.337 41.696 -1.359 RESID 15 (L): H 8.037 8.037 8.314 -0.277 RESID 16 (T): N 112.778 112.778 113.125 -0.347 RESID 16 (T): HA 3.923 3.923 3.906 0.017 RESID 16 (T): CA 65.499 65.499 66.089 -0.590 RESID 16 (T): CB 67.771 67.771 68.865 -1.094 RESID 16 (T): H 8.575 8.575 7.705 0.870 RESID 17 (Y): N 123.047 123.047 121.730 1.317 RESID 17 (Y): HA 4.440 4.440 4.440 -0.000 RESID 17 (Y): CA 58.730 58.730 59.325 -0.595 RESID 17 (Y): CB 38.669 38.669 38.489 0.180 RESID 17 (Y): H 7.441 7.441 7.965 -0.524 RESID 18 (L): N 120.016 120.016 118.617 1.399 RESID 18 (L): HA 3.846 3.846 3.908 -0.062 RESID 18 (L): CA 56.594 56.594 56.705 -0.111 RESID 18 (L): CB 40.792 40.792 41.771 -0.979 RESID 18 (L): H 8.878 8.878 8.310 0.568 RESID 19 (T): N 105.866 105.866 106.658 -0.792 RESID 19 (T): HA 4.776 4.776 4.309 0.467 RESID 19 (T): CA 60.526 60.526 62.965 -2.439 RESID 19 (T): CB 68.447 68.447 69.603 -1.156 RESID 19 (T): H 7.593 7.593 7.782 -0.189 RESID 20 (G): N 107.211 107.211 110.514 -3.303 RESID 20 (G): CA 44.570 44.570 44.871 -0.301 RESID 20 (G): H 7.718 7.718 7.585 0.133 RESID 21 (G): N 110.612 110.612 110.595 0.017 RESID 21 (G): CA 43.706 43.706 43.646 0.060 RESID 21 (G): H 8.399 8.399 7.788 0.611 RESID 22 (P): HA 4.640 4.640 4.488 0.152 RESID 22 (P): CA 62.058 62.058 63.615 -1.557 RESID 22 (P): CB 31.882 31.882 32.356 -0.474 RESID 23 (G): N 106.414 106.414 108.115 -1.701 RESID 23 (G): CA 42.986 42.986 44.120 -1.134 RESID 23 (G): H 8.292 8.292 7.800 0.492 RESID 24 (P): HA 4.051 4.051 3.641 0.410 RESID 24 (P): CA 60.514 60.514 62.110 -1.596 RESID 24 (P): CB 33.201 33.201 32.095 1.106 RESID 25 (S): N 120.709 120.709 119.607 1.102 RESID 25 (S): HA 4.728 4.728 4.486 0.242 RESID 25 (S): CA 55.570 55.570 56.365 -0.795 RESID 25 (S): CB 62.287 62.287 63.677 -1.390 RESID 25 (S): H 8.842 8.842 8.228 0.614 RESID 26 (P): HA 4.325 4.325 4.275 0.050 RESID 26 (P): CA 64.750 64.750 65.236 -0.486 RESID 26 (P): CB 30.837 30.837 32.000 -1.163 RESID 27 (Q): N 117.621 117.621 118.367 -0.746 RESID 27 (Q): HA 4.146 4.146 4.115 0.031 RESID 27 (Q): CA 58.985 58.985 58.776 0.208 RESID 27 (Q): CB 26.697 26.697 28.290 -1.593 RESID 27 (Q): H 8.622 8.622 8.253 0.369 RESID 28 (C): N 119.880 119.880 119.733 0.147 RESID 28 (C): HA 4.381 4.381 4.153 0.228 RESID 28 (C): CA 58.300 58.300 62.272 -3.972 RESID 28 (C): CB 36.572 36.572 26.027 10.545 RESID 28 (C): H 8.107 8.107 8.010 0.097 RESID 29 (C): N 116.049 116.049 120.018 -3.969 RESID 29 (C): HA 4.676 4.676 4.088 0.588 RESID 29 (C): CA 54.207 54.207 63.421 -9.214 RESID 29 (C): CB 32.154 32.154 26.078 6.076 RESID 29 (C): H 8.279 8.279 7.918 0.361 RESID 30 (G): N 108.311 108.311 107.455 0.856 RESID 30 (G): CA 46.450 46.450 47.345 -0.895 RESID 30 (G): H 8.790 8.790 7.995 0.795 RESID 31 (G): N 112.061 112.061 110.001 2.060 RESID 31 (G): CA 46.754 46.754 46.351 0.403 RESID 31 (G): H 7.968 7.968 7.680 0.288 RESID 32 (V): N 121.447 121.447 123.067 -1.620 RESID 32 (V): HA 3.567 3.567 3.439 0.128 RESID 32 (V): CA 65.906 65.906 66.823 -0.917 RESID 32 (V): CB 30.984 30.984 31.624 -0.640 RESID 32 (V): H 8.129 8.129 8.394 -0.265 RESID 33 (K): N 117.852 117.852 117.925 -0.073 RESID 33 (K): HA 3.867 3.867 3.881 -0.014 RESID 33 (K): CA 59.856 59.856 59.907 -0.051 RESID 33 (K): CB 31.515 31.515 32.103 -0.589 RESID 33 (K): H 8.300 8.300 7.889 0.411 RESID 34 (K): N 120.312 120.312 120.450 -0.138 RESID 34 (K): HA 4.012 4.012 4.140 -0.128 RESID 34 (K): CA 58.962 58.962 58.763 0.199 RESID 34 (K): CB 32.139 32.139 32.004 0.135 RESID 34 (K): H 7.940 7.940 7.231 0.709 RESID 35 (L): N 121.249 121.249 119.821 1.428 RESID 35 (L): HA 4.135 4.135 4.031 0.104 RESID 35 (L): CA 57.427 57.427 57.800 -0.373 RESID 35 (L): CB 40.642 40.642 42.098 -1.456 RESID 35 (L): H 7.904 7.904 7.584 0.320 RESID 36 (L): N 117.131 117.131 116.742 0.389 RESID 36 (L): HA 4.120 4.120 4.153 -0.033 RESID 36 (L): CA 56.215 56.215 56.969 -0.754 RESID 36 (L): CB 40.640 40.640 42.360 -1.720 RESID 36 (L): H 7.889 7.889 7.529 0.360 RESID 37 (A): N 120.483 120.483 121.674 -1.191 RESID 37 (A): HA 4.214 4.214 4.154 0.060 RESID 37 (A): CA 53.148 53.148 54.157 -1.008 RESID 37 (A): CB 17.492 17.492 18.508 -1.016 RESID 37 (A): H 7.970 7.970 8.098 -0.128 RESID 38 (A): N 118.293 118.293 119.291 -0.998 RESID 38 (A): HA 4.276 4.276 4.317 -0.041 RESID 38 (A): CA 52.154 52.154 52.172 -0.018 RESID 38 (A): CB 18.077 18.077 19.438 -1.361 RESID 38 (A): H 7.363 7.363 7.838 -0.475 RESID 39 (A): N 121.254 121.254 120.878 0.376 RESID 39 (A): HA 4.518 4.518 4.935 -0.417 RESID 39 (A): CA 49.935 49.935 51.039 -1.104 RESID 39 (A): CB 16.949 16.949 19.975 -3.026 RESID 39 (A): H 7.395 7.395 7.170 0.225 RESID 40 (N): N 119.862 119.862 122.366 -2.504 RESID 40 (N): HA 4.940 4.940 4.702 0.238 RESID 40 (N): CA 53.048 53.048 53.290 -0.242 RESID 40 (N): CB 39.671 39.671 39.498 0.173 RESID 40 (N): H 8.763 8.763 8.713 0.050 RESID 41 (T): N 108.589 108.589 111.500 -2.911 RESID 41 (T): HA 4.703 4.703 4.352 0.351 RESID 41 (T): CA 58.955 58.955 61.197 -2.242 RESID 41 (T): CB 71.590 71.590 71.407 0.182 RESID 41 (T): H 7.694 7.694 7.800 -0.106 RESID 42 (T): N 119.270 119.270 115.291 3.979 RESID 42 (T): HA 3.971 3.971 4.559 -0.588 RESID 42 (T): CA 68.368 68.368 66.953 1.415 RESID 42 (T): CB 65.706 65.706 67.253 -1.547 RESID 42 (T): H 9.330 9.330 8.516 0.814 RESID 43 (P): HA 4.405 4.405 4.312 0.093 RESID 43 (P): CA 65.149 65.149 66.237 -1.088 RESID 43 (P): CB 30.185 30.185 31.331 -1.146 RESID 44 (D): N 117.439 117.439 117.882 -0.443 RESID 44 (D): HA 4.615 4.615 4.432 0.183 RESID 44 (D): CA 56.507 56.507 57.339 -0.832 RESID 44 (D): CB 39.964 39.964 40.227 -0.263 RESID 44 (D): H 7.353 7.353 7.742 -0.389 RESID 45 (R): N 122.345 122.345 119.094 3.251 RESID 45 (R): HA 3.831 3.831 4.061 -0.230 RESID 45 (R): CA 59.464 59.464 59.407 0.057 RESID 45 (R): CB 28.530 28.530 30.100 -1.570 RESID 45 (R): H 8.466 8.466 7.665 0.801 RESID 46 (Q): N 120.475 120.475 119.326 1.149 RESID 46 (Q): HA 3.764 3.764 4.071 -0.307 RESID 46 (Q): CA 58.848 58.848 59.464 -0.616 RESID 46 (Q): CB 27.261 27.261 28.729 -1.468 RESID 46 (Q): H 8.214 8.214 7.934 0.280 RESID 47 (A): N 122.392 122.392 122.411 -0.019 RESID 47 (A): HA 4.272 4.272 3.923 0.349 RESID 47 (A): CA 54.427 54.427 55.206 -0.779 RESID 47 (A): CB 17.337 17.337 18.223 -0.886 RESID 47 (A): H 8.150 8.150 7.585 0.565 RESID 48 (A): N 121.429 121.429 120.511 0.918 RESID 48 (A): HA 3.790 3.790 3.880 -0.089 RESID 48 (A): CA 55.381 55.381 55.472 -0.091 RESID 48 (A): CB 16.262 16.262 18.331 -2.069 RESID 48 (A): H 8.633 8.633 7.815 0.818 RESID 49 (C): N 117.491 117.491 118.216 -0.725 RESID 49 (C): HA 4.120 4.120 4.064 0.056 RESID 49 (C): CA 59.720 59.720 63.449 -3.729 RESID 49 (C): CB 35.772 35.772 25.384 10.388 RESID 49 (C): H 7.645 7.645 7.999 -0.354 RESID 50 (N): N 120.998 120.998 117.486 3.512 RESID 50 (N): HA 4.485 4.485 4.493 -0.008 RESID 50 (N): CA 56.093 56.093 56.227 -0.134 RESID 50 (N): CB 38.101 38.101 37.298 0.803 RESID 50 (N): H 8.265 8.265 8.364 -0.099 RESID 51 (C): N 119.531 119.531 118.920 0.611 RESID 51 (C): HA 4.595 4.595 4.312 0.283 RESID 51 (C): CA 55.630 55.630 61.645 -6.016 RESID 51 (C): CB 35.660 35.660 26.339 9.321 RESID 51 (C): H 8.752 8.752 7.777 0.975 RESID 52 (L): N 123.746 123.746 121.905 1.841 RESID 52 (L): HA 4.016 4.016 3.911 0.105 RESID 52 (L): CA 57.636 57.636 58.314 -0.678 RESID 52 (L): CB 41.128 41.128 41.877 -0.749 RESID 52 (L): H 8.576 8.576 8.554 0.022 RESID 53 (K): N 121.121 121.121 119.658 1.463 RESID 53 (K): HA 4.044 4.044 3.902 0.142 RESID 53 (K): CA 58.965 58.965 59.751 -0.785 RESID 53 (K): CB 32.663 32.663 32.382 0.281 RESID 53 (K): H 8.398 8.398 8.645 -0.247 RESID 54 (S): N 114.194 114.194 114.015 0.179 RESID 54 (S): HA 4.257 4.257 4.276 -0.019 RESID 54 (S): CA 60.520 60.520 60.221 0.299 RESID 54 (S): CB 62.229 62.229 63.340 -1.111 RESID 54 (S): H 7.972 7.972 7.702 0.270 RESID 55 (A): N 124.997 124.997 124.236 0.761 RESID 55 (A): HA 4.138 4.138 4.250 -0.112 RESID 55 (A): CA 54.118 54.118 54.461 -0.343 RESID 55 (A): CB 16.630 16.630 18.461 -1.831 RESID 55 (A): H 8.317 8.317 7.188 1.129 RESID 56 (A): N 119.526 119.526 120.287 -0.761 RESID 56 (A): HA 3.909 3.909 4.153 -0.244 RESID 56 (A): CA 54.220 54.220 54.186 0.034 RESID 56 (A): CB 16.183 16.183 18.248 -2.065 RESID 56 (A): H 8.419 8.419 8.784 -0.365 RESID 57 (G): N 102.346 102.346 106.260 -3.914 RESID 57 (G): CA 45.331 45.331 46.266 -0.935 RESID 57 (G): H 7.766 7.766 7.837 -0.071 RESID 58 (S): N 114.542 114.542 114.674 -0.132 RESID 58 (S): HA 4.570 4.570 4.457 0.113 RESID 58 (S): CA 58.053 58.053 57.627 0.426 RESID 58 (S): CB 63.586 63.586 63.714 -0.128 RESID 58 (S): H 7.644 7.644 7.523 0.121 RESID 59 (I): N 123.033 123.033 125.514 -2.481 RESID 59 (I): HA 4.135 4.135 4.070 0.065 RESID 59 (I): CA 60.213 60.213 61.179 -0.966 RESID 59 (I): CB 37.490 37.490 37.746 -0.256 RESID 59 (I): H 7.217 7.217 7.757 -0.540 RESID 60 (T): N 123.206 123.206 123.091 0.115 RESID 60 (T): HA 4.042 4.042 4.279 -0.237 RESID 60 (T): CA 64.017 64.017 62.825 1.192 RESID 60 (T): CB 68.029 68.029 69.139 -1.110 RESID 60 (T): H 8.316 8.316 8.485 -0.169 RESID 61 (K): N 120.529 120.529 123.415 -2.886 RESID 61 (K): HA 4.245 4.245 3.971 0.274 RESID 61 (K): CA 54.976 54.976 56.761 -1.784 RESID 61 (K): CB 29.834 29.834 31.122 -1.288 RESID 61 (K): H 8.363 8.363 8.651 -0.288 RESID 62 (L): N 120.294 120.294 120.748 -0.454 RESID 62 (L): HA 3.851 3.851 4.115 -0.264 RESID 62 (L): CA 55.417 55.417 55.834 -0.417 RESID 62 (L): CB 41.890 41.890 42.660 -0.770 RESID 62 (L): H 7.281 7.281 8.004 -0.723 RESID 63 (N): N 127.060 127.060 125.031 2.029 RESID 63 (N): HA 4.911 4.911 4.931 -0.020 RESID 63 (N): CA 51.736 51.736 51.929 -0.193 RESID 63 (N): CB 37.757 37.757 39.411 -1.654 RESID 63 (N): H 9.140 9.140 8.812 0.328 RESID 64 (T): N 120.092 120.092 120.842 -0.750 RESID 64 (T): HA 3.858 3.858 3.970 -0.112 RESID 64 (T): CA 64.785 64.785 65.436 -0.651 RESID 64 (T): CB 67.348 67.348 68.549 -1.202 RESID 64 (T): H 8.591 8.591 8.729 -0.138 RESID 65 (N): N 122.671 122.671 119.863 2.808 RESID 65 (N): HA 4.528 4.528 4.546 -0.018 RESID 65 (N): CA 55.665 55.665 55.798 -0.133 RESID 65 (N): CB 36.803 36.803 38.063 -1.260 RESID 65 (N): H 8.214 8.214 8.067 0.147 RESID 66 (N): N 123.244 123.244 118.649 4.595 RESID 66 (N): HA 4.363 4.363 4.366 -0.003 RESID 66 (N): CA 54.303 54.303 55.431 -1.128 RESID 66 (N): CB 34.749 34.749 37.731 -2.982 RESID 66 (N): H 8.554 8.554 7.685 0.869 RESID 67 (A): N 122.056 122.056 122.458 -0.402 RESID 67 (A): HA 3.915 3.915 3.979 -0.064 RESID 67 (A): CA 55.051 55.051 54.575 0.475 RESID 67 (A): CB 16.949 16.949 18.483 -1.534 RESID 67 (A): H 8.247 8.247 8.288 -0.041 RESID 68 (A): N 117.452 117.452 119.635 -2.183 RESID 68 (A): HA 4.289 4.289 4.074 0.215 RESID 68 (A): CA 53.535 53.535 54.044 -0.509 RESID 68 (A): CB 17.509 17.509 19.442 -1.933 RESID 68 (A): H 7.729 7.729 7.550 0.179 RESID 69 (A): N 118.674 118.674 121.795 -3.121 RESID 69 (A): HA 4.367 4.367 4.218 0.149 RESID 69 (A): CA 52.213 52.213 54.504 -2.291 RESID 69 (A): CB 18.770 18.770 18.315 0.455 RESID 69 (A): H 7.793 7.793 7.580 0.213 RESID 70 (L): N 117.440 117.440 121.680 -4.240 RESID 70 (L): HA 4.200 4.200 4.470 -0.270 RESID 70 (L): CA 60.036 60.036 59.584 0.452 RESID 70 (L): CB 38.800 38.800 39.716 -0.916 RESID 70 (L): H 7.622 7.622 7.727 -0.105 RESID 71 (P): HA 3.903 3.903 4.310 -0.407 RESID 71 (P): CA 66.495 66.495 66.033 0.462 RESID 71 (P): CB 29.877 29.877 31.043 -1.166 RESID 72 (G): N 106.133 106.133 107.039 -0.906 RESID 72 (G): CA 46.421 46.421 46.734 -0.313 RESID 72 (G): H 8.435 8.435 7.967 0.468 RESID 73 (K): N 121.515 121.515 119.751 1.764 RESID 73 (K): HA 4.197 4.197 4.266 -0.069 RESID 73 (K): CA 57.499 57.499 58.102 -0.603 RESID 73 (K): CB 31.999 31.999 32.588 -0.589 RESID 73 (K): H 8.409 8.409 8.150 0.259 RESID 74 (C): N 114.783 114.783 116.679 -1.896 RESID 74 (C): HA 4.949 4.949 4.554 0.395 RESID 74 (C): CA 51.661 51.661 58.828 -7.167 RESID 74 (C): CB 34.763 34.763 26.172 8.591 RESID 74 (C): H 7.848 7.848 7.698 0.150 RESID 75 (G): N 109.635 109.635 108.318 1.317 RESID 75 (G): CA 45.896 45.896 45.849 0.047 RESID 75 (G): H 7.958 7.958 7.779 0.179 RESID 76 (V): N 115.877 115.877 120.607 -4.730 RESID 76 (V): HA 4.457 4.457 4.297 0.160 RESID 76 (V): CA 58.986 58.986 60.568 -1.582 RESID 76 (V): CB 33.598 33.598 33.833 -0.235 RESID 76 (V): H 8.156 8.156 7.612 0.544 RESID 77 (N): N 121.422 121.422 127.172 -5.750 RESID 77 (N): HA 4.829 4.829 4.782 0.047 RESID 77 (N): CA 51.789 51.789 51.887 -0.098 RESID 77 (N): CB 39.118 39.118 39.953 -0.834 RESID 77 (N): H 8.398 8.398 8.303 0.095 RESID 78 (I): N 119.375 119.375 114.803 4.572 RESID 78 (I): HA 4.640 4.640 4.563 0.077 RESID 78 (I): CA 57.185 57.185 57.789 -0.605 RESID 78 (I): CB 39.656 39.656 37.827 1.829 RESID 78 (I): H 8.022 8.022 8.296 -0.274 RESID 79 (P): HA 4.601 4.601 4.140 0.461 RESID 79 (P): CA 62.877 62.877 64.517 -1.640 RESID 79 (P): CB 29.833 29.833 31.673 -1.840 RESID 80 (Y): N 115.555 115.555 117.330 -1.775 RESID 80 (Y): HA 4.782 4.782 4.904 -0.122 RESID 80 (Y): CA 54.030 54.030 54.802 -0.772 RESID 80 (Y): CB 39.347 39.347 40.455 -1.108 RESID 80 (Y): H 6.743 6.743 7.395 -0.652 RESID 81 (K): N 117.339 117.339 119.957 -2.618 RESID 81 (K): HA 4.502 4.502 4.580 -0.078 RESID 81 (K): CA 53.866 53.866 55.071 -1.205 RESID 81 (K): CB 33.442 33.442 33.538 -0.096 RESID 81 (K): H 8.334 8.334 8.173 0.161 RESID 82 (I): N 126.103 126.103 120.120 5.983 RESID 82 (I): HA 3.972 3.972 4.404 -0.432 RESID 82 (I): CA 61.457 61.457 61.004 0.453 RESID 82 (I): CB 35.692 35.692 37.695 -2.003 RESID 82 (I): H 9.201 9.201 8.469 0.732 RESID 83 (S): N 119.780 119.780 119.949 -0.169 RESID 83 (S): HA 4.570 4.570 4.864 -0.294 RESID 83 (S): CA 55.560 55.560 57.601 -2.041 RESID 83 (S): CB 63.852 63.852 65.937 -2.085 RESID 83 (S): H 7.421 7.421 7.781 -0.360 RESID 84 (T): N 113.742 113.742 112.059 1.683 RESID 84 (T): HA 4.240 4.240 4.285 -0.045 RESID 84 (T): CA 63.400 63.400 63.384 0.016 RESID 84 (T): CB 67.971 67.971 68.897 -0.926 RESID 84 (T): H 8.703 8.703 8.436 0.267 RESID 85 (T): N 108.994 108.994 112.940 -3.946 RESID 85 (T): HA 4.441 4.441 4.469 -0.028 RESID 85 (T): CA 60.606 60.606 60.844 -0.238 RESID 85 (T): CB 68.446 68.446 68.820 -0.374 RESID 85 (T): H 8.034 8.034 7.623 0.411 RESID 86 (T): N 120.666 120.666 118.896 1.770 RESID 86 (T): HA 3.869 3.869 4.388 -0.519 RESID 86 (T): CA 63.395 63.395 62.260 1.135 RESID 86 (T): CB 69.597 69.597 69.991 -0.394 RESID 86 (T): H 7.094 7.094 7.706 -0.612 RESID 87 (N): N 124.625 124.625 127.157 -2.532 RESID 87 (N): HA 4.864 4.864 4.906 -0.042 RESID 87 (N): CA 50.689 50.689 51.960 -1.271 RESID 87 (N): CB 37.072 37.072 38.327 -1.255 RESID 87 (N): H 8.758 8.758 8.659 0.100 RESID 88 (C): N 123.141 123.141 120.776 2.365 RESID 88 (C): HA 4.283 4.283 3.725 0.558 RESID 88 (C): CA 55.921 55.921 59.701 -3.780 RESID 88 (C): CB 38.389 38.389 27.523 10.866 RESID 88 (C): H 8.787 8.787 8.759 0.028 RESID 89 (N): N 115.215 115.215 116.858 -1.643 RESID 89 (N): HA 4.640 4.640 4.461 0.179 RESID 89 (N): CA 54.137 54.137 55.193 -1.056 RESID 89 (N): CB 37.733 37.733 38.181 -0.448 RESID 89 (N): H 8.354 8.354 8.874 -0.520 RESID 90 (T): N 107.951 107.951 112.479 -4.528 RESID 90 (T): HA 4.436 4.436 4.490 -0.054 RESID 90 (T): CA 60.400 60.400 60.623 -0.223 RESID 90 (T): CB 68.312 68.312 68.781 -0.469 RESID 90 (T): H 7.426 7.426 7.606 -0.180 RESID 91 (V): N 122.911 122.911 123.891 -0.980 RESID 91 (V): HA 3.757 3.757 3.869 -0.112 RESID 91 (V): CA 61.847 61.847 62.849 -1.002 RESID 91 (V): CB 31.984 31.984 32.016 -0.032 RESID 91 (V): H 6.937 6.937 7.717 -0.780 RESID 92 (K): N 126.987 126.987 127.562 -0.575 RESID 92 (K): HA 4.381 4.381 4.452 -0.071 RESID 92 (K): CA 54.742 54.742 56.141 -1.399 RESID 92 (K): CB 31.422 31.422 32.113 -0.691 RESID 92 (K): H 8.204 8.204 8.521 -0.317 N HA C CA CB H RESID 3 (S): -2.842 0.268 ----- -4.593 -0.449 -0.598 RESID 4 (C): 6.224 0.071 ----- -5.123 4.680 0.933 RESID 5 (G): 0.854 ----- ----- -1.681 ----- -0.141 RESID 6 (A): 3.460 0.128 ----- -0.140 -1.040 -0.405 RESID 7 (V): -1.455 -0.081 ----- 0.994 -0.456 0.181 RESID 8 (T): -2.848 -0.222 ----- -1.216 -0.841 -0.253 RESID 9 (S): 0.043 0.083 ----- -0.377 -1.175 0.299 RESID 10 (D): 1.644 -0.089 ----- -0.364 -2.739 0.591 RESID 11 (L): -5.819 0.289 ----- -3.839 0.159 -0.020 RESID 12 (S): 2.945 0.101 ----- -0.360 -0.394 -0.033 RESID 13 (P): ----- 0.341 ----- -0.349 -0.977 ----- RESID 14 (C): -3.688 0.397 ----- -7.070 14.753 1.145 RESID 15 (L): 0.318 0.091 ----- 0.873 -1.359 -0.277 RESID 16 (T): -0.347 0.017 ----- -0.590 -1.094 0.870 RESID 17 (Y): 1.317 -0.000 ----- -0.595 0.180 -0.524 RESID 18 (L): 1.399 -0.062 ----- -0.111 -0.979 0.568 RESID 19 (T): -0.792 0.467 ----- -2.439 -1.156 -0.189 RESID 20 (G): -3.303 ----- ----- -0.301 ----- 0.133 RESID 21 (G): 0.017 ----- ----- 0.060 ----- 0.611 RESID 22 (P): ----- 0.152 ----- -1.557 -0.474 ----- RESID 23 (G): -1.701 ----- ----- -1.134 ----- 0.492 RESID 24 (P): ----- 0.410 ----- -1.596 1.106 ----- RESID 25 (S): 1.102 0.242 ----- -0.795 -1.390 0.614 RESID 26 (P): ----- 0.050 ----- -0.486 -1.163 ----- RESID 27 (Q): -0.746 0.031 ----- 0.208 -1.593 0.369 RESID 28 (C): 0.147 0.228 ----- -3.972 10.545 0.097 RESID 29 (C): -3.969 0.588 ----- -9.214 6.076 0.361 RESID 30 (G): 0.856 ----- ----- -0.895 ----- 0.795 RESID 31 (G): 2.060 ----- ----- 0.403 ----- 0.288 RESID 32 (V): -1.620 0.128 ----- -0.917 -0.640 -0.265 RESID 33 (K): -0.073 -0.014 ----- -0.051 -0.589 0.411 RESID 34 (K): -0.138 -0.128 ----- 0.199 0.135 0.709 RESID 35 (L): 1.428 0.104 ----- -0.373 -1.456 0.320 RESID 36 (L): 0.389 -0.033 ----- -0.754 -1.720 0.360 RESID 37 (A): -1.191 0.060 ----- -1.008 -1.016 -0.128 RESID 38 (A): -0.998 -0.041 ----- -0.018 -1.361 -0.475 RESID 39 (A): 0.376 -0.417 ----- -1.104 -3.026 0.225 RESID 40 (N): -2.504 0.238 ----- -0.242 0.173 0.050 RESID 41 (T): -2.911 0.351 ----- -2.242 0.182 -0.106 RESID 42 (T): 3.979 -0.588 ----- 1.415 -1.547 0.814 RESID 43 (P): ----- 0.093 ----- -1.088 -1.146 ----- RESID 44 (D): -0.443 0.183 ----- -0.832 -0.263 -0.389 RESID 45 (R): 3.251 -0.230 ----- 0.057 -1.570 0.801 RESID 46 (Q): 1.149 -0.307 ----- -0.616 -1.468 0.280 RESID 47 (A): -0.019 0.349 ----- -0.779 -0.886 0.565 RESID 48 (A): 0.918 -0.089 ----- -0.091 -2.069 0.818 RESID 49 (C): -0.725 0.056 ----- -3.729 10.388 -0.354 RESID 50 (N): 3.512 -0.008 ----- -0.134 0.803 -0.099 RESID 51 (C): 0.611 0.283 ----- -6.016 9.321 0.975 RESID 52 (L): 1.841 0.105 ----- -0.678 -0.749 0.022 RESID 53 (K): 1.463 0.142 ----- -0.785 0.281 -0.247 RESID 54 (S): 0.179 -0.019 ----- 0.299 -1.111 0.270 RESID 55 (A): 0.761 -0.112 ----- -0.343 -1.831 1.129 RESID 56 (A): -0.761 -0.244 ----- 0.034 -2.065 -0.365 RESID 57 (G): -3.914 ----- ----- -0.935 ----- -0.071 RESID 58 (S): -0.132 0.113 ----- 0.426 -0.128 0.121 RESID 59 (I): -2.481 0.065 ----- -0.966 -0.256 -0.540 RESID 60 (T): 0.115 -0.237 ----- 1.192 -1.110 -0.169 RESID 61 (K): -2.886 0.274 ----- -1.784 -1.288 -0.288 RESID 62 (L): -0.454 -0.264 ----- -0.417 -0.770 -0.723 RESID 63 (N): 2.029 -0.020 ----- -0.193 -1.654 0.328 RESID 64 (T): -0.750 -0.112 ----- -0.651 -1.202 -0.138 RESID 65 (N): 2.808 -0.018 ----- -0.133 -1.260 0.147 RESID 66 (N): 4.595 -0.003 ----- -1.128 -2.982 0.869 RESID 67 (A): -0.402 -0.064 ----- 0.475 -1.534 -0.041 RESID 68 (A): -2.183 0.215 ----- -0.509 -1.933 0.179 RESID 69 (A): -3.121 0.149 ----- -2.291 0.455 0.213 RESID 70 (L): -4.240 -0.270 ----- 0.452 -0.916 -0.105 RESID 71 (P): ----- -0.407 ----- 0.462 -1.166 ----- RESID 72 (G): -0.906 ----- ----- -0.313 ----- 0.468 RESID 73 (K): 1.764 -0.069 ----- -0.603 -0.589 0.259 RESID 74 (C): -1.896 0.395 ----- -7.167 8.591 0.150 RESID 75 (G): 1.317 ----- ----- 0.047 ----- 0.179 RESID 76 (V): -4.730 0.160 ----- -1.582 -0.235 0.544 RESID 77 (N): -5.750 0.047 ----- -0.098 -0.834 0.095 RESID 78 (I): 4.572 0.077 ----- -0.605 1.829 -0.274 RESID 79 (P): ----- 0.461 ----- -1.640 -1.840 ----- RESID 80 (Y): -1.775 -0.122 ----- -0.772 -1.108 -0.652 RESID 81 (K): -2.618 -0.078 ----- -1.205 -0.096 0.161 RESID 82 (I): 5.983 -0.432 ----- 0.453 -2.003 0.732 RESID 83 (S): -0.169 -0.294 ----- -2.041 -2.085 -0.360 RESID 84 (T): 1.683 -0.045 ----- 0.016 -0.926 0.267 RESID 85 (T): -3.946 -0.028 ----- -0.238 -0.374 0.411 RESID 86 (T): 1.770 -0.519 ----- 1.135 -0.394 -0.612 RESID 87 (N): -2.532 -0.042 ----- -1.271 -1.255 0.100 RESID 88 (C): 2.365 0.558 ----- -3.780 10.866 0.028 RESID 89 (N): -1.643 0.179 ----- -1.056 -0.448 -0.520 RESID 90 (T): -4.528 -0.054 ----- -0.223 -0.469 -0.180 RESID 91 (V): -0.980 -0.112 ----- -1.002 -0.032 -0.780 RESID 92 (K): -0.575 -0.071 ----- -1.399 -0.691 -0.317 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 84 Average Difference: 0.244 +/- 2.506 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 100 Average Difference: -0.072 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.118 ppm Count: 91 Average Difference: 1.081 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 3.292 ppm Count: 82 Average Difference: -0.118 +/- 3.310 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 84 Average Difference: -0.128 +/- 0.455 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 120.715 0.329 RESID 2 (I): HA 4.322 4.322 4.109 0.213 RESID 2 (I): CA 58.816 58.816 61.819 -3.003 RESID 2 (I): CB 38.202 38.202 37.528 0.674 RESID 2 (I): H 8.570 8.570 8.560 0.010 RESID 3 (S): N 120.308 120.308 123.306 -2.998 RESID 3 (S): HA 4.785 4.785 4.503 0.282 RESID 3 (S): CA 55.188 55.188 59.839 -4.651 RESID 3 (S): CB 63.880 63.880 64.397 -0.517 RESID 3 (S): H 8.335 8.335 8.864 -0.529 RESID 4 (C): N 122.758 122.758 116.389 6.369 RESID 4 (C): HA 4.629 4.629 4.490 0.139 RESID 4 (C): CA 54.637 54.637 59.744 -5.107 RESID 4 (C): CB 32.296 32.296 27.853 4.443 RESID 4 (C): H 9.388 9.388 8.474 0.914 RESID 5 (G): N 110.873 110.873 110.084 0.789 RESID 5 (G): CA 46.355 46.355 48.087 -1.732 RESID 5 (G): H 8.836 8.836 8.941 -0.105 RESID 6 (A): N 125.059 125.059 121.463 3.596 RESID 6 (A): HA 4.266 4.266 4.132 0.134 RESID 6 (A): CA 53.833 53.833 53.810 0.023 RESID 6 (A): CB 17.580 17.580 18.543 -0.963 RESID 6 (A): H 7.591 7.591 7.996 -0.405 RESID 7 (V): N 117.520 117.520 118.271 -0.751 RESID 7 (V): HA 3.756 3.756 3.795 -0.039 RESID 7 (V): CA 65.367 65.367 65.533 -0.166 RESID 7 (V): CB 30.893 30.893 31.801 -0.908 RESID 7 (V): H 7.614 7.614 7.308 0.306 RESID 8 (T): N 113.545 113.545 115.216 -1.671 RESID 8 (T): HA 3.742 3.742 4.046 -0.304 RESID 8 (T): CA 65.911 65.911 65.896 0.015 RESID 8 (T): CB 67.643 67.643 67.799 -0.156 RESID 8 (T): H 8.337 8.337 8.585 -0.248 RESID 9 (S): N 116.994 116.994 117.118 -0.124 RESID 9 (S): HA 4.302 4.302 4.266 0.036 RESID 9 (S): CA 61.027 61.027 61.292 -0.265 RESID 9 (S): CB 62.046 62.046 62.902 -0.856 RESID 9 (S): H 7.902 7.902 7.556 0.346 RESID 10 (D): N 122.236 122.236 120.503 1.733 RESID 10 (D): HA 4.496 4.496 4.582 -0.086 RESID 10 (D): CA 55.883 55.883 56.293 -0.410 RESID 10 (D): CB 38.121 38.121 40.807 -2.686 RESID 10 (D): H 8.357 8.357 7.779 0.578 RESID 11 (L): N 114.751 114.751 121.020 -6.269 RESID 11 (L): HA 4.310 4.310 3.971 0.339 RESID 11 (L): CA 53.691 53.691 57.680 -3.989 RESID 11 (L): CB 41.925 41.925 41.759 0.166 RESID 11 (L): H 7.721 7.721 7.618 0.103 RESID 12 (S): N 118.323 118.323 115.372 2.951 RESID 12 (S): HA 4.367 4.367 4.249 0.118 RESID 12 (S): CA 63.064 63.064 63.888 -0.824 RESID 12 (S): CB 61.381 61.381 61.412 -0.031 RESID 12 (S): H 7.808 7.808 7.789 0.019 RESID 13 (P): HA 4.774 4.774 4.398 0.376 RESID 13 (P): CA 64.150 64.150 64.494 -0.344 RESID 13 (P): CB 30.582 30.582 31.646 -1.064 RESID 14 (C): N 113.894 113.894 117.522 -3.628 RESID 14 (C): HA 4.901 4.901 4.503 0.398 RESID 14 (C): CA 53.613 53.613 60.491 -6.878 RESID 14 (C): CB 41.164 41.164 26.387 14.777 RESID 14 (C): H 8.800 8.800 7.662 1.138 RESID 15 (L): N 122.998 122.998 122.600 0.398 RESID 15 (L): HA 3.948 3.948 3.870 0.078 RESID 15 (L): CA 59.269 59.269 58.480 0.789 RESID 15 (L): CB 40.337 40.337 41.736 -1.399 RESID 15 (L): H 8.037 8.037 8.329 -0.292 RESID 16 (T): N 112.778 112.778 113.749 -0.971 RESID 16 (T): HA 3.923 3.923 3.879 0.044 RESID 16 (T): CA 65.499 65.499 66.648 -1.149 RESID 16 (T): CB 67.771 67.771 68.850 -1.079 RESID 16 (T): H 8.575 8.575 7.717 0.858 RESID 17 (Y): N 123.047 123.047 121.704 1.343 RESID 17 (Y): HA 4.440 4.440 4.421 0.019 RESID 17 (Y): CA 58.730 58.730 60.231 -1.501 RESID 17 (Y): CB 38.669 38.669 38.602 0.066 RESID 17 (Y): H 7.441 7.441 7.946 -0.505 RESID 18 (L): N 120.016 120.016 118.390 1.626 RESID 18 (L): HA 3.846 3.846 3.932 -0.086 RESID 18 (L): CA 56.594 56.594 56.833 -0.239 RESID 18 (L): CB 40.792 40.792 41.782 -0.990 RESID 18 (L): H 8.878 8.878 8.422 0.456 RESID 19 (T): N 105.866 105.866 107.148 -1.282 RESID 19 (T): HA 4.776 4.776 4.322 0.454 RESID 19 (T): CA 60.526 60.526 62.100 -1.575 RESID 19 (T): CB 68.447 68.447 69.265 -0.818 RESID 19 (T): H 7.593 7.593 7.742 -0.149 RESID 20 (G): N 107.211 107.211 109.908 -2.697 RESID 20 (G): CA 44.570 44.570 44.925 -0.355 RESID 20 (G): H 7.718 7.718 7.651 0.067 RESID 21 (G): N 110.612 110.612 110.482 0.130 RESID 21 (G): CA 43.706 43.706 43.661 0.045 RESID 21 (G): H 8.399 8.399 7.923 0.476 RESID 22 (P): HA 4.640 4.640 4.504 0.136 RESID 22 (P): CA 62.058 62.058 63.657 -1.599 RESID 22 (P): CB 31.882 31.882 32.334 -0.452 RESID 23 (G): N 106.414 106.414 108.687 -2.273 RESID 23 (G): CA 42.986 42.986 44.488 -1.502 RESID 23 (G): H 8.292 8.292 7.935 0.357 RESID 24 (P): HA 4.051 4.051 3.841 0.210 RESID 24 (P): CA 60.514 60.514 62.241 -1.727 RESID 24 (P): CB 33.201 33.201 31.802 1.399 RESID 25 (S): N 120.709 120.709 119.960 0.749 RESID 25 (S): HA 4.728 4.728 4.528 0.200 RESID 25 (S): CA 55.570 55.570 56.635 -1.065 RESID 25 (S): CB 62.287 62.287 62.590 -0.303 RESID 25 (S): H 8.842 8.842 8.257 0.585 RESID 26 (P): HA 4.325 4.325 4.250 0.075 RESID 26 (P): CA 64.750 64.750 65.540 -0.790 RESID 26 (P): CB 30.837 30.837 31.827 -0.990 RESID 27 (Q): N 117.621 117.621 117.411 0.210 RESID 27 (Q): HA 4.146 4.146 4.153 -0.007 RESID 27 (Q): CA 58.985 58.985 59.341 -0.356 RESID 27 (Q): CB 26.697 26.697 27.872 -1.175 RESID 27 (Q): H 8.622 8.622 8.970 -0.348 RESID 28 (C): N 119.880 119.880 118.761 1.119 RESID 28 (C): HA 4.381 4.381 4.238 0.143 RESID 28 (C): CA 58.300 58.300 61.369 -3.069 RESID 28 (C): CB 36.572 36.572 25.585 10.987 RESID 28 (C): H 8.107 8.107 8.141 -0.034 RESID 29 (C): N 116.049 116.049 120.068 -4.019 RESID 29 (C): HA 4.676 4.676 4.059 0.617 RESID 29 (C): CA 54.207 54.207 63.329 -9.122 RESID 29 (C): CB 32.154 32.154 26.046 6.108 RESID 29 (C): H 8.279 8.279 7.877 0.402 RESID 30 (G): N 108.311 108.311 107.538 0.773 RESID 30 (G): CA 46.450 46.450 47.385 -0.935 RESID 30 (G): H 8.790 8.790 8.004 0.786 RESID 31 (G): N 112.061 112.061 110.018 2.043 RESID 31 (G): CA 46.754 46.754 46.383 0.371 RESID 31 (G): H 7.968 7.968 7.682 0.286 RESID 32 (V): N 121.447 121.447 123.134 -1.687 RESID 32 (V): HA 3.567 3.567 3.435 0.132 RESID 32 (V): CA 65.906 65.906 66.920 -1.014 RESID 32 (V): CB 30.984 30.984 31.634 -0.650 RESID 32 (V): H 8.129 8.129 8.401 -0.272 RESID 33 (K): N 117.852 117.852 118.203 -0.351 RESID 33 (K): HA 3.867 3.867 3.950 -0.083 RESID 33 (K): CA 59.856 59.856 59.521 0.335 RESID 33 (K): CB 31.515 31.515 32.014 -0.499 RESID 33 (K): H 8.300 8.300 7.907 0.393 RESID 34 (K): N 120.312 120.312 120.708 -0.396 RESID 34 (K): HA 4.012 4.012 4.126 -0.114 RESID 34 (K): CA 58.962 58.962 59.055 -0.093 RESID 34 (K): CB 32.139 32.139 32.313 -0.174 RESID 34 (K): H 7.940 7.940 7.421 0.519 RESID 35 (L): N 121.249 121.249 120.751 0.498 RESID 35 (L): HA 4.135 4.135 4.035 0.100 RESID 35 (L): CA 57.427 57.427 57.842 -0.415 RESID 35 (L): CB 40.642 40.642 42.128 -1.486 RESID 35 (L): H 7.904 7.904 7.822 0.082 RESID 36 (L): N 117.131 117.131 117.278 -0.147 RESID 36 (L): HA 4.120 4.120 4.120 0.000 RESID 36 (L): CA 56.215 56.215 57.397 -1.182 RESID 36 (L): CB 40.640 40.640 42.132 -1.492 RESID 36 (L): H 7.889 7.889 7.620 0.269 RESID 37 (A): N 120.483 120.483 121.195 -0.712 RESID 37 (A): HA 4.214 4.214 4.144 0.070 RESID 37 (A): CA 53.148 53.148 53.797 -0.649 RESID 37 (A): CB 17.492 17.492 18.663 -1.171 RESID 37 (A): H 7.970 7.970 7.892 0.078 RESID 38 (A): N 118.293 118.293 119.370 -1.077 RESID 38 (A): HA 4.276 4.276 4.270 0.006 RESID 38 (A): CA 52.154 52.154 52.798 -0.644 RESID 38 (A): CB 18.077 18.077 19.423 -1.346 RESID 38 (A): H 7.363 7.363 7.658 -0.295 RESID 39 (A): N 121.254 121.254 119.553 1.701 RESID 39 (A): HA 4.518 4.518 4.536 -0.018 RESID 39 (A): CA 49.935 49.935 51.308 -1.373 RESID 39 (A): CB 16.949 16.949 18.951 -2.002 RESID 39 (A): H 7.395 7.395 7.123 0.272 RESID 40 (N): N 119.862 119.862 120.995 -1.133 RESID 40 (N): HA 4.940 4.940 4.625 0.315 RESID 40 (N): CA 53.048 53.048 54.483 -1.435 RESID 40 (N): CB 39.671 39.671 39.401 0.270 RESID 40 (N): H 8.763 8.763 8.749 0.014 RESID 41 (T): N 108.589 108.589 109.276 -0.687 RESID 41 (T): HA 4.703 4.703 4.541 0.162 RESID 41 (T): CA 58.955 58.955 60.591 -1.636 RESID 41 (T): CB 71.590 71.590 70.930 0.660 RESID 41 (T): H 7.694 7.694 7.549 0.145 RESID 42 (T): N 119.270 119.270 114.905 4.365 RESID 42 (T): HA 3.971 3.971 4.392 -0.421 RESID 42 (T): CA 68.368 68.368 67.307 1.061 RESID 42 (T): CB 65.706 65.706 66.403 -0.697 RESID 42 (T): H 9.330 9.330 8.463 0.867 RESID 43 (P): HA 4.405 4.405 4.182 0.223 RESID 43 (P): CA 65.149 65.149 66.312 -1.163 RESID 43 (P): CB 30.185 30.185 31.408 -1.223 RESID 44 (D): N 117.439 117.439 116.925 0.514 RESID 44 (D): HA 4.615 4.615 4.429 0.185 RESID 44 (D): CA 56.507 56.507 57.289 -0.782 RESID 44 (D): CB 39.964 39.964 40.292 -0.328 RESID 44 (D): H 7.353 7.353 7.760 -0.407 RESID 45 (R): N 122.345 122.345 119.553 2.792 RESID 45 (R): HA 3.831 3.831 4.017 -0.186 RESID 45 (R): CA 59.464 59.464 59.339 0.125 RESID 45 (R): CB 28.530 28.530 30.128 -1.598 RESID 45 (R): H 8.466 8.466 7.498 0.968 RESID 46 (Q): N 120.475 120.475 118.940 1.535 RESID 46 (Q): HA 3.764 3.764 4.080 -0.316 RESID 46 (Q): CA 58.848 58.848 58.987 -0.139 RESID 46 (Q): CB 27.261 27.261 28.710 -1.449 RESID 46 (Q): H 8.214 8.214 8.246 -0.032 RESID 47 (A): N 122.392 122.392 122.326 0.066 RESID 47 (A): HA 4.272 4.272 3.924 0.348 RESID 47 (A): CA 54.427 54.427 55.144 -0.717 RESID 47 (A): CB 17.337 17.337 18.240 -0.903 RESID 47 (A): H 8.150 8.150 7.599 0.551 RESID 48 (A): N 121.429 121.429 120.594 0.835 RESID 48 (A): HA 3.790 3.790 3.894 -0.104 RESID 48 (A): CA 55.381 55.381 55.405 -0.024 RESID 48 (A): CB 16.262 16.262 18.439 -2.177 RESID 48 (A): H 8.633 8.633 7.707 0.926 RESID 49 (C): N 117.491 117.491 117.906 -0.415 RESID 49 (C): HA 4.120 4.120 4.057 0.063 RESID 49 (C): CA 59.720 59.720 63.209 -3.489 RESID 49 (C): CB 35.772 35.772 25.182 10.590 RESID 49 (C): H 7.645 7.645 7.994 -0.349 RESID 50 (N): N 120.998 120.998 117.933 3.065 RESID 50 (N): HA 4.485 4.485 4.463 0.022 RESID 50 (N): CA 56.093 56.093 56.220 -0.127 RESID 50 (N): CB 38.101 38.101 37.436 0.665 RESID 50 (N): H 8.265 8.265 8.192 0.073 RESID 51 (C): N 119.531 119.531 119.145 0.386 RESID 51 (C): HA 4.595 4.595 4.286 0.309 RESID 51 (C): CA 55.630 55.630 61.815 -6.185 RESID 51 (C): CB 35.660 35.660 26.247 9.413 RESID 51 (C): H 8.752 8.752 7.619 1.133 RESID 52 (L): N 123.746 123.746 121.598 2.148 RESID 52 (L): HA 4.016 4.016 3.897 0.119 RESID 52 (L): CA 57.636 57.636 58.297 -0.661 RESID 52 (L): CB 41.128 41.128 41.856 -0.728 RESID 52 (L): H 8.576 8.576 8.661 -0.085 RESID 53 (K): N 121.121 121.121 119.933 1.188 RESID 53 (K): HA 4.044 4.044 3.920 0.124 RESID 53 (K): CA 58.965 58.965 59.729 -0.764 RESID 53 (K): CB 32.663 32.663 32.265 0.398 RESID 53 (K): H 8.398 8.398 8.506 -0.108 RESID 54 (S): N 114.194 114.194 113.026 1.168 RESID 54 (S): HA 4.257 4.257 4.306 -0.049 RESID 54 (S): CA 60.520 60.520 60.551 -0.031 RESID 54 (S): CB 62.229 62.229 63.146 -0.917 RESID 54 (S): H 7.972 7.972 7.698 0.274 RESID 55 (A): N 124.997 124.997 123.640 1.357 RESID 55 (A): HA 4.138 4.138 4.198 -0.060 RESID 55 (A): CA 54.118 54.118 54.567 -0.449 RESID 55 (A): CB 16.630 16.630 18.640 -2.010 RESID 55 (A): H 8.317 8.317 7.134 1.183 RESID 56 (A): N 119.526 119.526 119.602 -0.076 RESID 56 (A): HA 3.909 3.909 4.085 -0.176 RESID 56 (A): CA 54.220 54.220 54.054 0.166 RESID 56 (A): CB 16.183 16.183 18.360 -2.177 RESID 56 (A): H 8.419 8.419 8.687 -0.268 RESID 57 (G): N 102.346 102.346 106.272 -3.926 RESID 57 (G): CA 45.331 45.331 46.339 -1.008 RESID 57 (G): H 7.766 7.766 7.855 -0.089 RESID 58 (S): N 114.542 114.542 114.617 -0.075 RESID 58 (S): HA 4.570 4.570 4.422 0.148 RESID 58 (S): CA 58.053 58.053 58.378 -0.325 RESID 58 (S): CB 63.586 63.586 63.784 -0.198 RESID 58 (S): H 7.644 7.644 7.644 0.000 RESID 59 (I): N 123.033 123.033 125.873 -2.840 RESID 59 (I): HA 4.135 4.135 4.092 0.043 RESID 59 (I): CA 60.213 60.213 60.964 -0.751 RESID 59 (I): CB 37.490 37.490 37.072 0.419 RESID 59 (I): H 7.217 7.217 7.873 -0.656 RESID 60 (T): N 123.206 123.206 122.583 0.623 RESID 60 (T): HA 4.042 4.042 4.235 -0.193 RESID 60 (T): CA 64.017 64.017 63.131 0.886 RESID 60 (T): CB 68.029 68.029 69.371 -1.342 RESID 60 (T): H 8.316 8.316 8.370 -0.054 RESID 61 (K): N 120.529 120.529 122.369 -1.840 RESID 61 (K): HA 4.245 4.245 3.983 0.262 RESID 61 (K): CA 54.976 54.976 56.788 -1.812 RESID 61 (K): CB 29.834 29.834 31.156 -1.322 RESID 61 (K): H 8.363 8.363 8.590 -0.227 RESID 62 (L): N 120.294 120.294 120.642 -0.348 RESID 62 (L): HA 3.851 3.851 4.095 -0.244 RESID 62 (L): CA 55.417 55.417 55.910 -0.493 RESID 62 (L): CB 41.890 41.890 42.669 -0.779 RESID 62 (L): H 7.281 7.281 7.791 -0.510 RESID 63 (N): N 127.060 127.060 123.965 3.095 RESID 63 (N): HA 4.911 4.911 4.926 -0.015 RESID 63 (N): CA 51.736 51.736 52.322 -0.586 RESID 63 (N): CB 37.757 37.757 39.843 -2.086 RESID 63 (N): H 9.140 9.140 8.830 0.310 RESID 64 (T): N 120.092 120.092 118.875 1.217 RESID 64 (T): HA 3.858 3.858 3.952 -0.094 RESID 64 (T): CA 64.785 64.785 65.344 -0.559 RESID 64 (T): CB 67.348 67.348 68.853 -1.505 RESID 64 (T): H 8.591 8.591 8.729 -0.138 RESID 65 (N): N 122.671 122.671 120.267 2.404 RESID 65 (N): HA 4.528 4.528 4.462 0.066 RESID 65 (N): CA 55.665 55.665 56.511 -0.846 RESID 65 (N): CB 36.803 36.803 38.247 -1.444 RESID 65 (N): H 8.214 8.214 8.056 0.158 RESID 66 (N): N 123.244 123.244 118.233 5.011 RESID 66 (N): HA 4.363 4.363 4.414 -0.051 RESID 66 (N): CA 54.303 54.303 55.957 -1.654 RESID 66 (N): CB 34.749 34.749 37.897 -3.147 RESID 66 (N): H 8.554 8.554 7.833 0.721 RESID 67 (A): N 122.056 122.056 121.878 0.178 RESID 67 (A): HA 3.915 3.915 4.033 -0.118 RESID 67 (A): CA 55.051 55.051 54.627 0.424 RESID 67 (A): CB 16.949 16.949 18.506 -1.557 RESID 67 (A): H 8.247 8.247 8.219 0.028 RESID 68 (A): N 117.452 117.452 119.668 -2.216 RESID 68 (A): HA 4.289 4.289 4.100 0.189 RESID 68 (A): CA 53.535 53.535 54.097 -0.562 RESID 68 (A): CB 17.509 17.509 19.465 -1.956 RESID 68 (A): H 7.729 7.729 7.557 0.172 RESID 69 (A): N 118.674 118.674 121.756 -3.082 RESID 69 (A): HA 4.367 4.367 4.222 0.145 RESID 69 (A): CA 52.213 52.213 54.537 -2.324 RESID 69 (A): CB 18.770 18.770 18.360 0.410 RESID 69 (A): H 7.793 7.793 7.613 0.180 RESID 70 (L): N 117.440 117.440 121.730 -4.290 RESID 70 (L): HA 4.200 4.200 4.343 -0.143 RESID 70 (L): CA 60.036 60.036 59.644 0.392 RESID 70 (L): CB 38.800 38.800 39.761 -0.961 RESID 70 (L): H 7.622 7.622 7.863 -0.241 RESID 71 (P): HA 3.903 3.903 4.269 -0.366 RESID 71 (P): CA 66.495 66.495 65.537 0.958 RESID 71 (P): CB 29.877 29.877 31.087 -1.210 RESID 72 (G): N 106.133 106.133 107.348 -1.215 RESID 72 (G): CA 46.421 46.421 46.939 -0.518 RESID 72 (G): H 8.435 8.435 8.001 0.434 RESID 73 (K): N 121.515 121.515 119.522 1.993 RESID 73 (K): HA 4.197 4.197 4.251 -0.054 RESID 73 (K): CA 57.499 57.499 57.999 -0.500 RESID 73 (K): CB 31.999 31.999 32.514 -0.515 RESID 73 (K): H 8.409 8.409 8.124 0.285 RESID 74 (C): N 114.783 114.783 116.129 -1.346 RESID 74 (C): HA 4.949 4.949 4.492 0.457 RESID 74 (C): CA 51.661 51.661 58.351 -6.690 RESID 74 (C): CB 34.763 34.763 26.420 8.343 RESID 74 (C): H 7.848 7.848 7.539 0.309 RESID 75 (G): N 109.635 109.635 109.070 0.565 RESID 75 (G): CA 45.896 45.896 45.456 0.440 RESID 75 (G): H 7.958 7.958 7.625 0.333 RESID 76 (V): N 115.877 115.877 117.720 -1.843 RESID 76 (V): HA 4.457 4.457 4.424 0.033 RESID 76 (V): CA 58.986 58.986 60.109 -1.123 RESID 76 (V): CB 33.598 33.598 34.836 -1.238 RESID 76 (V): H 8.156 8.156 8.012 0.144 RESID 77 (N): N 121.422 121.422 123.157 -1.735 RESID 77 (N): HA 4.829 4.829 4.908 -0.079 RESID 77 (N): CA 51.789 51.789 51.953 -0.164 RESID 77 (N): CB 39.118 39.118 40.614 -1.496 RESID 77 (N): H 8.398 8.398 8.440 -0.042 RESID 78 (I): N 119.375 119.375 120.213 -0.838 RESID 78 (I): HA 4.640 4.640 4.786 -0.146 RESID 78 (I): CA 57.185 57.185 57.941 -0.756 RESID 78 (I): CB 39.656 39.656 37.680 1.976 RESID 78 (I): H 8.022 8.022 8.361 -0.339 RESID 79 (P): HA 4.601 4.601 4.372 0.229 RESID 79 (P): CA 62.877 62.877 64.900 -2.023 RESID 79 (P): CB 29.833 29.833 32.248 -2.415 RESID 80 (Y): N 115.555 115.555 117.956 -2.401 RESID 80 (Y): HA 4.782 4.782 4.678 0.104 RESID 80 (Y): CA 54.030 54.030 56.144 -2.114 RESID 80 (Y): CB 39.347 39.347 41.084 -1.737 RESID 80 (Y): H 6.743 6.743 7.572 -0.829 RESID 81 (K): N 117.339 117.339 121.050 -3.711 RESID 81 (K): HA 4.502 4.502 4.321 0.181 RESID 81 (K): CA 53.866 53.866 55.822 -1.956 RESID 81 (K): CB 33.442 33.442 33.222 0.220 RESID 81 (K): H 8.334 8.334 7.769 0.565 RESID 82 (I): N 126.103 126.103 121.672 4.431 RESID 82 (I): HA 3.972 3.972 4.256 -0.284 RESID 82 (I): CA 61.457 61.457 61.321 0.136 RESID 82 (I): CB 35.692 35.692 37.309 -1.617 RESID 82 (I): H 9.201 9.201 8.300 0.901 RESID 83 (S): N 119.780 119.780 121.251 -1.471 RESID 83 (S): HA 4.570 4.570 4.682 -0.112 RESID 83 (S): CA 55.560 55.560 57.744 -2.184 RESID 83 (S): CB 63.852 63.852 65.115 -1.263 RESID 83 (S): H 7.421 7.421 7.827 -0.406 RESID 84 (T): N 113.742 113.742 113.236 0.506 RESID 84 (T): HA 4.240 4.240 4.366 -0.126 RESID 84 (T): CA 63.400 63.400 63.630 -0.230 RESID 84 (T): CB 67.971 67.971 68.299 -0.328 RESID 84 (T): H 8.703 8.703 8.482 0.221 RESID 85 (T): N 108.994 108.994 112.780 -3.786 RESID 85 (T): HA 4.441 4.441 4.537 -0.096 RESID 85 (T): CA 60.606 60.606 60.661 -0.055 RESID 85 (T): CB 68.446 68.446 69.355 -0.909 RESID 85 (T): H 8.034 8.034 7.577 0.457 RESID 86 (T): N 120.666 120.666 117.782 2.884 RESID 86 (T): HA 3.869 3.869 4.513 -0.644 RESID 86 (T): CA 63.395 63.395 61.756 1.639 RESID 86 (T): CB 69.597 69.597 71.019 -1.422 RESID 86 (T): H 7.094 7.094 7.903 -0.809 RESID 87 (N): N 124.625 124.625 122.917 1.708 RESID 87 (N): HA 4.864 4.864 4.880 -0.016 RESID 87 (N): CA 50.689 50.689 52.020 -1.331 RESID 87 (N): CB 37.072 37.072 39.239 -2.167 RESID 87 (N): H 8.758 8.758 8.069 0.689 RESID 88 (C): N 123.141 123.141 120.885 2.256 RESID 88 (C): HA 4.283 4.283 4.200 0.083 RESID 88 (C): CA 55.921 55.921 60.386 -4.465 RESID 88 (C): CB 38.389 38.389 27.858 10.531 RESID 88 (C): H 8.787 8.787 8.837 -0.050 RESID 89 (N): N 115.215 115.215 116.517 -1.302 RESID 89 (N): HA 4.640 4.640 4.459 0.181 RESID 89 (N): CA 54.137 54.137 55.105 -0.968 RESID 89 (N): CB 37.733 37.733 38.280 -0.547 RESID 89 (N): H 8.354 8.354 8.813 -0.460 RESID 90 (T): N 107.951 107.951 112.210 -4.259 RESID 90 (T): HA 4.436 4.436 4.459 -0.023 RESID 90 (T): CA 60.400 60.400 60.652 -0.252 RESID 90 (T): CB 68.312 68.312 68.689 -0.377 RESID 90 (T): H 7.426 7.426 7.599 -0.173 RESID 91 (V): N 122.911 122.911 123.440 -0.529 RESID 91 (V): HA 3.757 3.757 3.941 -0.184 RESID 91 (V): CA 61.847 61.847 62.627 -0.779 RESID 91 (V): CB 31.984 31.984 32.177 -0.193 RESID 91 (V): H 6.937 6.937 7.632 -0.695 RESID 92 (K): N 126.987 126.987 127.207 -0.220 RESID 92 (K): HA 4.381 4.381 4.507 -0.126 RESID 92 (K): CA 54.742 54.742 55.965 -1.223 RESID 92 (K): CB 31.422 31.422 32.353 -0.931 RESID 92 (K): H 8.204 8.204 8.468 -0.264 N HA C CA CB H RESID 3 (S): -2.998 0.282 ----- -4.651 -0.517 -0.529 RESID 4 (C): 6.369 0.139 ----- -5.107 4.443 0.914 RESID 5 (G): 0.789 ----- ----- -1.732 ----- -0.105 RESID 6 (A): 3.596 0.134 ----- 0.023 -0.963 -0.405 RESID 7 (V): -0.751 -0.039 ----- -0.166 -0.908 0.306 RESID 8 (T): -1.671 -0.304 ----- 0.015 -0.156 -0.248 RESID 9 (S): -0.124 0.036 ----- -0.265 -0.856 0.346 RESID 10 (D): 1.733 -0.086 ----- -0.410 -2.686 0.578 RESID 11 (L): -6.269 0.339 ----- -3.989 0.166 0.103 RESID 12 (S): 2.951 0.118 ----- -0.824 -0.031 0.019 RESID 13 (P): ----- 0.376 ----- -0.344 -1.064 ----- RESID 14 (C): -3.628 0.398 ----- -6.878 14.777 1.138 RESID 15 (L): 0.398 0.078 ----- 0.789 -1.399 -0.292 RESID 16 (T): -0.971 0.044 ----- -1.149 -1.079 0.858 RESID 17 (Y): 1.343 0.019 ----- -1.501 0.066 -0.505 RESID 18 (L): 1.626 -0.086 ----- -0.239 -0.990 0.456 RESID 19 (T): -1.282 0.454 ----- -1.575 -0.818 -0.149 RESID 20 (G): -2.697 ----- ----- -0.355 ----- 0.067 RESID 21 (G): 0.130 ----- ----- 0.045 ----- 0.476 RESID 22 (P): ----- 0.136 ----- -1.599 -0.452 ----- RESID 23 (G): -2.273 ----- ----- -1.502 ----- 0.357 RESID 24 (P): ----- 0.210 ----- -1.727 1.399 ----- RESID 25 (S): 0.749 0.200 ----- -1.065 -0.303 0.585 RESID 26 (P): ----- 0.075 ----- -0.790 -0.990 ----- RESID 27 (Q): 0.210 -0.007 ----- -0.356 -1.175 -0.348 RESID 28 (C): 1.119 0.143 ----- -3.069 10.987 -0.034 RESID 29 (C): -4.019 0.617 ----- -9.122 6.108 0.402 RESID 30 (G): 0.773 ----- ----- -0.935 ----- 0.786 RESID 31 (G): 2.043 ----- ----- 0.371 ----- 0.286 RESID 32 (V): -1.687 0.132 ----- -1.014 -0.650 -0.272 RESID 33 (K): -0.351 -0.083 ----- 0.335 -0.499 0.393 RESID 34 (K): -0.396 -0.114 ----- -0.093 -0.174 0.519 RESID 35 (L): 0.498 0.100 ----- -0.415 -1.486 0.082 RESID 36 (L): -0.147 0.000 ----- -1.182 -1.492 0.269 RESID 37 (A): -0.712 0.070 ----- -0.649 -1.171 0.078 RESID 38 (A): -1.077 0.006 ----- -0.644 -1.346 -0.295 RESID 39 (A): 1.701 -0.018 ----- -1.373 -2.002 0.272 RESID 40 (N): -1.133 0.315 ----- -1.435 0.270 0.014 RESID 41 (T): -0.687 0.162 ----- -1.636 0.660 0.145 RESID 42 (T): 4.365 -0.421 ----- 1.061 -0.697 0.867 RESID 43 (P): ----- 0.223 ----- -1.163 -1.223 ----- RESID 44 (D): 0.514 0.185 ----- -0.782 -0.328 -0.407 RESID 45 (R): 2.792 -0.186 ----- 0.125 -1.598 0.968 RESID 46 (Q): 1.535 -0.316 ----- -0.139 -1.449 -0.032 RESID 47 (A): 0.066 0.348 ----- -0.717 -0.903 0.551 RESID 48 (A): 0.835 -0.104 ----- -0.024 -2.177 0.926 RESID 49 (C): -0.415 0.063 ----- -3.489 10.590 -0.349 RESID 50 (N): 3.065 0.022 ----- -0.127 0.665 0.073 RESID 51 (C): 0.386 0.309 ----- -6.185 9.413 1.133 RESID 52 (L): 2.148 0.119 ----- -0.661 -0.728 -0.085 RESID 53 (K): 1.188 0.124 ----- -0.764 0.398 -0.108 RESID 54 (S): 1.168 -0.049 ----- -0.031 -0.917 0.274 RESID 55 (A): 1.357 -0.060 ----- -0.449 -2.010 1.183 RESID 56 (A): -0.076 -0.176 ----- 0.166 -2.177 -0.268 RESID 57 (G): -3.926 ----- ----- -1.008 ----- -0.089 RESID 58 (S): -0.075 0.148 ----- -0.325 -0.198 0.000 RESID 59 (I): -2.840 0.043 ----- -0.751 0.419 -0.656 RESID 60 (T): 0.623 -0.193 ----- 0.886 -1.342 -0.054 RESID 61 (K): -1.840 0.262 ----- -1.812 -1.322 -0.227 RESID 62 (L): -0.348 -0.244 ----- -0.493 -0.779 -0.510 RESID 63 (N): 3.095 -0.015 ----- -0.586 -2.086 0.310 RESID 64 (T): 1.217 -0.094 ----- -0.559 -1.505 -0.138 RESID 65 (N): 2.404 0.066 ----- -0.846 -1.444 0.158 RESID 66 (N): 5.011 -0.051 ----- -1.654 -3.147 0.721 RESID 67 (A): 0.178 -0.118 ----- 0.424 -1.557 0.028 RESID 68 (A): -2.216 0.189 ----- -0.562 -1.956 0.172 RESID 69 (A): -3.082 0.145 ----- -2.324 0.410 0.180 RESID 70 (L): -4.290 -0.143 ----- 0.392 -0.961 -0.241 RESID 71 (P): ----- -0.366 ----- 0.958 -1.210 ----- RESID 72 (G): -1.215 ----- ----- -0.518 ----- 0.434 RESID 73 (K): 1.993 -0.054 ----- -0.500 -0.515 0.285 RESID 74 (C): -1.346 0.457 ----- -6.690 8.343 0.309 RESID 75 (G): 0.565 ----- ----- 0.440 ----- 0.333 RESID 76 (V): -1.843 0.033 ----- -1.123 -1.238 0.144 RESID 77 (N): -1.735 -0.079 ----- -0.164 -1.496 -0.042 RESID 78 (I): -0.838 -0.146 ----- -0.756 1.976 -0.339 RESID 79 (P): ----- 0.229 ----- -2.023 -2.415 ----- RESID 80 (Y): -2.401 0.104 ----- -2.114 -1.737 -0.829 RESID 81 (K): -3.711 0.181 ----- -1.956 0.220 0.565 RESID 82 (I): 4.431 -0.284 ----- 0.136 -1.617 0.901 RESID 83 (S): -1.471 -0.112 ----- -2.184 -1.263 -0.406 RESID 84 (T): 0.506 -0.126 ----- -0.230 -0.328 0.221 RESID 85 (T): -3.786 -0.096 ----- -0.055 -0.909 0.457 RESID 86 (T): 2.884 -0.644 ----- 1.639 -1.422 -0.809 RESID 87 (N): 1.708 -0.016 ----- -1.331 -2.167 0.689 RESID 88 (C): 2.256 0.083 ----- -4.465 10.531 -0.050 RESID 89 (N): -1.302 0.181 ----- -0.968 -0.547 -0.460 RESID 90 (T): -4.259 -0.023 ----- -0.252 -0.377 -0.173 RESID 91 (V): -0.529 -0.184 ----- -0.779 -0.193 -0.695 RESID 92 (K): -0.220 -0.126 ----- -1.223 -0.931 -0.264 DATA CS_STAT_INFO N RMS: 2.292 ppm Count: 84 Average Difference: 0.048 +/- 2.305 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 100 Average Difference: -0.073 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.120 ppm Count: 91 Average Difference: 1.162 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 3.306 ppm Count: 82 Average Difference: -0.127 +/- 3.324 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 84 Average Difference: -0.130 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.213 -2.169 RESID 2 (I): HA 4.322 4.322 4.283 0.039 RESID 2 (I): CA 58.816 58.816 61.744 -2.928 RESID 2 (I): CB 38.202 38.202 38.800 -0.598 RESID 2 (I): H 8.570 8.570 8.577 -0.007 RESID 3 (S): N 120.308 120.308 121.102 -0.794 RESID 3 (S): HA 4.785 4.785 4.577 0.208 RESID 3 (S): CA 55.188 55.188 58.442 -3.254 RESID 3 (S): CB 63.880 63.880 64.415 -0.535 RESID 3 (S): H 8.335 8.335 8.560 -0.225 RESID 4 (C): N 122.758 122.758 117.900 4.858 RESID 4 (C): HA 4.629 4.629 4.509 0.120 RESID 4 (C): CA 54.637 54.637 60.062 -5.425 RESID 4 (C): CB 32.296 32.296 28.406 3.890 RESID 4 (C): H 9.388 9.388 8.737 0.651 RESID 5 (G): N 110.873 110.873 110.481 0.392 RESID 5 (G): CA 46.355 46.355 47.890 -1.535 RESID 5 (G): H 8.836 8.836 8.694 0.142 RESID 6 (A): N 125.059 125.059 121.630 3.429 RESID 6 (A): HA 4.266 4.266 4.206 0.060 RESID 6 (A): CA 53.833 53.833 53.670 0.163 RESID 6 (A): CB 17.580 17.580 18.635 -1.055 RESID 6 (A): H 7.591 7.591 8.096 -0.505 RESID 7 (V): N 117.520 117.520 118.303 -0.783 RESID 7 (V): HA 3.756 3.756 3.789 -0.033 RESID 7 (V): CA 65.367 65.367 65.344 0.023 RESID 7 (V): CB 30.893 30.893 31.791 -0.898 RESID 7 (V): H 7.614 7.614 7.765 -0.151 RESID 8 (T): N 113.545 113.545 115.054 -1.509 RESID 8 (T): HA 3.742 3.742 4.095 -0.353 RESID 8 (T): CA 65.911 65.911 65.630 0.281 RESID 8 (T): CB 67.643 67.643 67.917 -0.274 RESID 8 (T): H 8.337 8.337 8.749 -0.412 RESID 9 (S): N 116.994 116.994 116.879 0.115 RESID 9 (S): HA 4.302 4.302 4.214 0.088 RESID 9 (S): CA 61.027 61.027 61.270 -0.243 RESID 9 (S): CB 62.046 62.046 63.169 -1.123 RESID 9 (S): H 7.902 7.902 7.700 0.202 RESID 10 (D): N 122.236 122.236 119.392 2.844 RESID 10 (D): HA 4.496 4.496 4.574 -0.078 RESID 10 (D): CA 55.883 55.883 56.018 -0.135 RESID 10 (D): CB 38.121 38.121 40.907 -2.787 RESID 10 (D): H 8.357 8.357 7.643 0.714 RESID 11 (L): N 114.751 114.751 120.583 -5.832 RESID 11 (L): HA 4.310 4.310 4.017 0.293 RESID 11 (L): CA 53.691 53.691 57.530 -3.839 RESID 11 (L): CB 41.925 41.925 41.773 0.152 RESID 11 (L): H 7.721 7.721 7.598 0.123 RESID 12 (S): N 118.323 118.323 115.399 2.924 RESID 12 (S): HA 4.367 4.367 4.266 0.101 RESID 12 (S): CA 63.064 63.064 63.442 -0.378 RESID 12 (S): CB 61.381 61.381 61.769 -0.388 RESID 12 (S): H 7.808 7.808 7.878 -0.070 RESID 13 (P): HA 4.774 4.774 4.442 0.332 RESID 13 (P): CA 64.150 64.150 64.573 -0.423 RESID 13 (P): CB 30.582 30.582 31.466 -0.884 RESID 14 (C): N 113.894 113.894 116.359 -2.465 RESID 14 (C): HA 4.901 4.901 4.520 0.381 RESID 14 (C): CA 53.613 53.613 61.086 -7.473 RESID 14 (C): CB 41.164 41.164 26.233 14.931 RESID 14 (C): H 8.800 8.800 7.657 1.143 RESID 15 (L): N 122.998 122.998 122.643 0.355 RESID 15 (L): HA 3.948 3.948 3.880 0.068 RESID 15 (L): CA 59.269 59.269 58.623 0.646 RESID 15 (L): CB 40.337 40.337 41.497 -1.160 RESID 15 (L): H 8.037 8.037 8.364 -0.327 RESID 16 (T): N 112.778 112.778 114.878 -2.100 RESID 16 (T): HA 3.923 3.923 3.973 -0.050 RESID 16 (T): CA 65.499 65.499 66.781 -1.282 RESID 16 (T): CB 67.771 67.771 68.679 -0.908 RESID 16 (T): H 8.575 8.575 7.814 0.761 RESID 17 (Y): N 123.047 123.047 121.657 1.390 RESID 17 (Y): HA 4.440 4.440 4.498 -0.058 RESID 17 (Y): CA 58.730 58.730 59.462 -0.732 RESID 17 (Y): CB 38.669 38.669 38.376 0.293 RESID 17 (Y): H 7.441 7.441 8.013 -0.572 RESID 18 (L): N 120.016 120.016 118.552 1.464 RESID 18 (L): HA 3.846 3.846 3.955 -0.109 RESID 18 (L): CA 56.594 56.594 56.553 0.041 RESID 18 (L): CB 40.792 40.792 41.685 -0.893 RESID 18 (L): H 8.878 8.878 8.234 0.644 RESID 19 (T): N 105.866 105.866 107.281 -1.415 RESID 19 (T): HA 4.776 4.776 4.360 0.416 RESID 19 (T): CA 60.526 60.526 62.801 -2.275 RESID 19 (T): CB 68.447 68.447 69.496 -1.050 RESID 19 (T): H 7.593 7.593 7.778 -0.185 RESID 20 (G): N 107.211 107.211 109.259 -2.048 RESID 20 (G): CA 44.570 44.570 44.834 -0.264 RESID 20 (G): H 7.718 7.718 7.529 0.189 RESID 21 (G): N 110.612 110.612 110.284 0.328 RESID 21 (G): CA 43.706 43.706 43.416 0.290 RESID 21 (G): H 8.399 8.399 7.837 0.562 RESID 22 (P): HA 4.640 4.640 4.504 0.136 RESID 22 (P): CA 62.058 62.058 63.604 -1.546 RESID 22 (P): CB 31.882 31.882 32.404 -0.522 RESID 23 (G): N 106.414 106.414 107.911 -1.497 RESID 23 (G): CA 42.986 42.986 44.079 -1.093 RESID 23 (G): H 8.292 8.292 7.760 0.532 RESID 24 (P): HA 4.051 4.051 3.687 0.364 RESID 24 (P): CA 60.514 60.514 62.187 -1.673 RESID 24 (P): CB 33.201 33.201 31.999 1.202 RESID 25 (S): N 120.709 120.709 119.720 0.989 RESID 25 (S): HA 4.728 4.728 4.497 0.231 RESID 25 (S): CA 55.570 55.570 56.603 -1.033 RESID 25 (S): CB 62.287 62.287 62.528 -0.241 RESID 25 (S): H 8.842 8.842 8.216 0.626 RESID 26 (P): HA 4.325 4.325 4.253 0.072 RESID 26 (P): CA 64.750 64.750 65.484 -0.734 RESID 26 (P): CB 30.837 30.837 31.854 -1.017 RESID 27 (Q): N 117.621 117.621 117.387 0.234 RESID 27 (Q): HA 4.146 4.146 4.140 0.006 RESID 27 (Q): CA 58.985 58.985 59.091 -0.106 RESID 27 (Q): CB 26.697 26.697 27.989 -1.292 RESID 27 (Q): H 8.622 8.622 8.960 -0.338 RESID 28 (C): N 119.880 119.880 118.956 0.924 RESID 28 (C): HA 4.381 4.381 4.241 0.140 RESID 28 (C): CA 58.300 58.300 61.541 -3.241 RESID 28 (C): CB 36.572 36.572 25.652 10.920 RESID 28 (C): H 8.107 8.107 8.118 -0.011 RESID 29 (C): N 116.049 116.049 120.078 -4.029 RESID 29 (C): HA 4.676 4.676 4.091 0.585 RESID 29 (C): CA 54.207 54.207 63.448 -9.241 RESID 29 (C): CB 32.154 32.154 26.106 6.048 RESID 29 (C): H 8.279 8.279 7.907 0.372 RESID 30 (G): N 108.311 108.311 107.417 0.894 RESID 30 (G): CA 46.450 46.450 47.371 -0.921 RESID 30 (G): H 8.790 8.790 8.010 0.780 RESID 31 (G): N 112.061 112.061 110.045 2.016 RESID 31 (G): CA 46.754 46.754 46.353 0.401 RESID 31 (G): H 7.968 7.968 7.604 0.364 RESID 32 (V): N 121.447 121.447 123.084 -1.637 RESID 32 (V): HA 3.567 3.567 3.439 0.128 RESID 32 (V): CA 65.906 65.906 66.796 -0.890 RESID 32 (V): CB 30.984 30.984 31.615 -0.631 RESID 32 (V): H 8.129 8.129 8.365 -0.236 RESID 33 (K): N 117.852 117.852 117.786 0.066 RESID 33 (K): HA 3.867 3.867 3.909 -0.042 RESID 33 (K): CA 59.856 59.856 59.798 0.058 RESID 33 (K): CB 31.515 31.515 32.065 -0.550 RESID 33 (K): H 8.300 8.300 7.916 0.384 RESID 34 (K): N 120.312 120.312 120.508 -0.196 RESID 34 (K): HA 4.012 4.012 4.111 -0.099 RESID 34 (K): CA 58.962 58.962 58.822 0.140 RESID 34 (K): CB 32.139 32.139 32.142 -0.003 RESID 34 (K): H 7.940 7.940 7.410 0.530 RESID 35 (L): N 121.249 121.249 119.766 1.483 RESID 35 (L): HA 4.135 4.135 4.040 0.095 RESID 35 (L): CA 57.427 57.427 57.846 -0.419 RESID 35 (L): CB 40.642 40.642 42.104 -1.462 RESID 35 (L): H 7.904 7.904 7.565 0.339 RESID 36 (L): N 117.131 117.131 116.895 0.236 RESID 36 (L): HA 4.120 4.120 4.219 -0.099 RESID 36 (L): CA 56.215 56.215 57.132 -0.917 RESID 36 (L): CB 40.640 40.640 42.396 -1.756 RESID 36 (L): H 7.889 7.889 7.543 0.345 RESID 37 (A): N 120.483 120.483 121.624 -1.141 RESID 37 (A): HA 4.214 4.214 4.191 0.023 RESID 37 (A): CA 53.148 53.148 54.190 -1.042 RESID 37 (A): CB 17.492 17.492 18.567 -1.075 RESID 37 (A): H 7.970 7.970 8.107 -0.137 RESID 38 (A): N 118.293 118.293 119.242 -0.949 RESID 38 (A): HA 4.276 4.276 4.336 -0.060 RESID 38 (A): CA 52.154 52.154 52.110 0.044 RESID 38 (A): CB 18.077 18.077 19.406 -1.329 RESID 38 (A): H 7.363 7.363 7.792 -0.429 RESID 39 (A): N 121.254 121.254 119.706 1.548 RESID 39 (A): HA 4.518 4.518 4.537 -0.019 RESID 39 (A): CA 49.935 49.935 51.608 -1.673 RESID 39 (A): CB 16.949 16.949 20.867 -3.918 RESID 39 (A): H 7.395 7.395 7.171 0.224 RESID 40 (N): N 119.862 119.862 120.874 -1.012 RESID 40 (N): HA 4.940 4.940 4.913 0.027 RESID 40 (N): CA 53.048 53.048 53.624 -0.576 RESID 40 (N): CB 39.671 39.671 40.794 -1.123 RESID 40 (N): H 8.763 8.763 8.848 -0.085 RESID 41 (T): N 108.589 108.589 111.021 -2.432 RESID 41 (T): HA 4.703 4.703 4.670 0.033 RESID 41 (T): CA 58.955 58.955 60.226 -1.271 RESID 41 (T): CB 71.590 71.590 70.530 1.060 RESID 41 (T): H 7.694 7.694 7.859 -0.165 RESID 42 (T): N 119.270 119.270 114.274 4.996 RESID 42 (T): HA 3.971 3.971 4.318 -0.347 RESID 42 (T): CA 68.368 68.368 66.611 1.757 RESID 42 (T): CB 65.706 65.706 66.333 -0.627 RESID 42 (T): H 9.330 9.330 7.931 1.399 RESID 43 (P): HA 4.405 4.405 4.076 0.329 RESID 43 (P): CA 65.149 65.149 66.553 -1.404 RESID 43 (P): CB 30.185 30.185 31.210 -1.025 RESID 44 (D): N 117.439 117.439 116.981 0.458 RESID 44 (D): HA 4.615 4.615 4.383 0.232 RESID 44 (D): CA 56.507 56.507 57.307 -0.800 RESID 44 (D): CB 39.964 39.964 40.400 -0.436 RESID 44 (D): H 7.353 7.353 7.682 -0.329 RESID 45 (R): N 122.345 122.345 119.422 2.923 RESID 45 (R): HA 3.831 3.831 4.040 -0.209 RESID 45 (R): CA 59.464 59.464 59.373 0.091 RESID 45 (R): CB 28.530 28.530 30.198 -1.668 RESID 45 (R): H 8.466 8.466 7.521 0.945 RESID 46 (Q): N 120.475 120.475 119.458 1.017 RESID 46 (Q): HA 3.764 3.764 4.008 -0.244 RESID 46 (Q): CA 58.848 58.848 59.026 -0.178 RESID 46 (Q): CB 27.261 27.261 28.718 -1.457 RESID 46 (Q): H 8.214 8.214 8.228 -0.014 RESID 47 (A): N 122.392 122.392 122.031 0.361 RESID 47 (A): HA 4.272 4.272 3.909 0.363 RESID 47 (A): CA 54.427 54.427 55.114 -0.687 RESID 47 (A): CB 17.337 17.337 18.238 -0.901 RESID 47 (A): H 8.150 8.150 7.574 0.576 RESID 48 (A): N 121.429 121.429 120.648 0.781 RESID 48 (A): HA 3.790 3.790 3.902 -0.112 RESID 48 (A): CA 55.381 55.381 55.314 0.067 RESID 48 (A): CB 16.262 16.262 18.441 -2.179 RESID 48 (A): H 8.633 8.633 7.698 0.935 RESID 49 (C): N 117.491 117.491 117.857 -0.366 RESID 49 (C): HA 4.120 4.120 4.028 0.092 RESID 49 (C): CA 59.720 59.720 63.250 -3.530 RESID 49 (C): CB 35.772 35.772 25.087 10.685 RESID 49 (C): H 7.645 7.645 8.088 -0.443 RESID 50 (N): N 120.998 120.998 118.598 2.400 RESID 50 (N): HA 4.485 4.485 4.451 0.034 RESID 50 (N): CA 56.093 56.093 56.345 -0.252 RESID 50 (N): CB 38.101 38.101 37.490 0.611 RESID 50 (N): H 8.265 8.265 7.896 0.369 RESID 51 (C): N 119.531 119.531 119.007 0.524 RESID 51 (C): HA 4.595 4.595 4.215 0.380 RESID 51 (C): CA 55.630 55.630 62.502 -6.872 RESID 51 (C): CB 35.660 35.660 25.791 9.869 RESID 51 (C): H 8.752 8.752 7.715 1.037 RESID 52 (L): N 123.746 123.746 121.682 2.064 RESID 52 (L): HA 4.016 4.016 3.904 0.112 RESID 52 (L): CA 57.636 57.636 58.217 -0.581 RESID 52 (L): CB 41.128 41.128 41.867 -0.739 RESID 52 (L): H 8.576 8.576 8.542 0.034 RESID 53 (K): N 121.121 121.121 119.714 1.407 RESID 53 (K): HA 4.044 4.044 3.870 0.174 RESID 53 (K): CA 58.965 58.965 59.726 -0.761 RESID 53 (K): CB 32.663 32.663 32.400 0.263 RESID 53 (K): H 8.398 8.398 8.437 -0.039 RESID 54 (S): N 114.194 114.194 114.020 0.174 RESID 54 (S): HA 4.257 4.257 4.261 -0.004 RESID 54 (S): CA 60.520 60.520 60.336 0.184 RESID 54 (S): CB 62.229 62.229 63.319 -1.090 RESID 54 (S): H 7.972 7.972 7.828 0.144 RESID 55 (A): N 124.997 124.997 124.233 0.764 RESID 55 (A): HA 4.138 4.138 4.224 -0.086 RESID 55 (A): CA 54.118 54.118 54.480 -0.362 RESID 55 (A): CB 16.630 16.630 18.443 -1.813 RESID 55 (A): H 8.317 8.317 7.184 1.133 RESID 56 (A): N 119.526 119.526 120.176 -0.650 RESID 56 (A): HA 3.909 3.909 4.102 -0.193 RESID 56 (A): CA 54.220 54.220 53.934 0.286 RESID 56 (A): CB 16.183 16.183 18.390 -2.207 RESID 56 (A): H 8.419 8.419 8.558 -0.139 RESID 57 (G): N 102.346 102.346 105.953 -3.607 RESID 57 (G): CA 45.331 45.331 46.114 -0.783 RESID 57 (G): H 7.766 7.766 7.847 -0.081 RESID 58 (S): N 114.542 114.542 114.585 -0.043 RESID 58 (S): HA 4.570 4.570 4.465 0.105 RESID 58 (S): CA 58.053 58.053 57.662 0.391 RESID 58 (S): CB 63.586 63.586 63.872 -0.286 RESID 58 (S): H 7.644 7.644 7.591 0.053 RESID 59 (I): N 123.033 123.033 125.353 -2.320 RESID 59 (I): HA 4.135 4.135 4.091 0.044 RESID 59 (I): CA 60.213 60.213 60.851 -0.638 RESID 59 (I): CB 37.490 37.490 37.128 0.362 RESID 59 (I): H 7.217 7.217 7.768 -0.551 RESID 60 (T): N 123.206 123.206 122.245 0.961 RESID 60 (T): HA 4.042 4.042 4.208 -0.166 RESID 60 (T): CA 64.017 64.017 63.859 0.158 RESID 60 (T): CB 68.029 68.029 69.190 -1.161 RESID 60 (T): H 8.316 8.316 8.275 0.041 RESID 61 (K): N 120.529 120.529 122.494 -1.965 RESID 61 (K): HA 4.245 4.245 4.014 0.231 RESID 61 (K): CA 54.976 54.976 56.570 -1.594 RESID 61 (K): CB 29.834 29.834 31.384 -1.550 RESID 61 (K): H 8.363 8.363 8.649 -0.286 RESID 62 (L): N 120.294 120.294 120.845 -0.551 RESID 62 (L): HA 3.851 3.851 4.090 -0.239 RESID 62 (L): CA 55.417 55.417 55.803 -0.386 RESID 62 (L): CB 41.890 41.890 42.748 -0.858 RESID 62 (L): H 7.281 7.281 7.801 -0.520 RESID 63 (N): N 127.060 127.060 124.606 2.454 RESID 63 (N): HA 4.911 4.911 4.956 -0.045 RESID 63 (N): CA 51.736 51.736 52.087 -0.351 RESID 63 (N): CB 37.757 37.757 39.219 -1.462 RESID 63 (N): H 9.140 9.140 8.779 0.361 RESID 64 (T): N 120.092 120.092 120.259 -0.167 RESID 64 (T): HA 3.858 3.858 3.933 -0.075 RESID 64 (T): CA 64.785 64.785 65.802 -1.017 RESID 64 (T): CB 67.348 67.348 68.809 -1.461 RESID 64 (T): H 8.591 8.591 8.706 -0.115 RESID 65 (N): N 122.671 122.671 119.924 2.747 RESID 65 (N): HA 4.528 4.528 4.549 -0.021 RESID 65 (N): CA 55.665 55.665 55.798 -0.133 RESID 65 (N): CB 36.803 36.803 37.883 -1.080 RESID 65 (N): H 8.214 8.214 8.080 0.134 RESID 66 (N): N 123.244 123.244 119.120 4.124 RESID 66 (N): HA 4.363 4.363 4.371 -0.008 RESID 66 (N): CA 54.303 54.303 55.286 -0.983 RESID 66 (N): CB 34.749 34.749 37.772 -3.023 RESID 66 (N): H 8.554 8.554 7.677 0.877 RESID 67 (A): N 122.056 122.056 122.523 -0.467 RESID 67 (A): HA 3.915 3.915 3.992 -0.077 RESID 67 (A): CA 55.051 55.051 54.531 0.520 RESID 67 (A): CB 16.949 16.949 18.488 -1.539 RESID 67 (A): H 8.247 8.247 8.377 -0.130 RESID 68 (A): N 117.452 117.452 119.674 -2.222 RESID 68 (A): HA 4.289 4.289 4.068 0.221 RESID 68 (A): CA 53.535 53.535 54.052 -0.517 RESID 68 (A): CB 17.509 17.509 19.447 -1.938 RESID 68 (A): H 7.729 7.729 7.567 0.162 RESID 69 (A): N 118.674 118.674 121.757 -3.083 RESID 69 (A): HA 4.367 4.367 4.216 0.151 RESID 69 (A): CA 52.213 52.213 54.506 -2.293 RESID 69 (A): CB 18.770 18.770 18.315 0.455 RESID 69 (A): H 7.793 7.793 7.580 0.213 RESID 70 (L): N 117.440 117.440 121.668 -4.228 RESID 70 (L): HA 4.200 4.200 4.473 -0.273 RESID 70 (L): CA 60.036 60.036 59.594 0.442 RESID 70 (L): CB 38.800 38.800 39.712 -0.912 RESID 70 (L): H 7.622 7.622 7.675 -0.053 RESID 71 (P): HA 3.903 3.903 4.325 -0.422 RESID 71 (P): CA 66.495 66.495 65.974 0.521 RESID 71 (P): CB 29.877 29.877 31.085 -1.208 RESID 72 (G): N 106.133 106.133 106.992 -0.859 RESID 72 (G): CA 46.421 46.421 46.703 -0.282 RESID 72 (G): H 8.435 8.435 7.966 0.469 RESID 73 (K): N 121.515 121.515 119.828 1.687 RESID 73 (K): HA 4.197 4.197 4.266 -0.069 RESID 73 (K): CA 57.499 57.499 58.138 -0.638 RESID 73 (K): CB 31.999 31.999 32.608 -0.610 RESID 73 (K): H 8.409 8.409 8.151 0.258 RESID 74 (C): N 114.783 114.783 116.064 -1.281 RESID 74 (C): HA 4.949 4.949 4.580 0.369 RESID 74 (C): CA 51.661 51.661 58.332 -6.671 RESID 74 (C): CB 34.763 34.763 26.319 8.444 RESID 74 (C): H 7.848 7.848 7.655 0.193 RESID 75 (G): N 109.635 109.635 107.619 2.016 RESID 75 (G): CA 45.896 45.896 45.617 0.279 RESID 75 (G): H 7.958 7.958 7.560 0.398 RESID 76 (V): N 115.877 115.877 119.824 -3.947 RESID 76 (V): HA 4.457 4.457 4.276 0.181 RESID 76 (V): CA 58.986 58.986 60.626 -1.639 RESID 76 (V): CB 33.598 33.598 32.881 0.717 RESID 76 (V): H 8.156 8.156 7.757 0.399 RESID 77 (N): N 121.422 121.422 126.079 -4.657 RESID 77 (N): HA 4.829 4.829 4.843 -0.014 RESID 77 (N): CA 51.789 51.789 52.048 -0.259 RESID 77 (N): CB 39.118 39.118 40.251 -1.133 RESID 77 (N): H 8.398 8.398 8.473 -0.075 RESID 78 (I): N 119.375 119.375 118.311 1.064 RESID 78 (I): HA 4.640 4.640 4.570 0.070 RESID 78 (I): CA 57.185 57.185 57.094 0.091 RESID 78 (I): CB 39.656 39.656 37.734 1.922 RESID 78 (I): H 8.022 8.022 8.326 -0.304 RESID 79 (P): HA 4.601 4.601 4.256 0.345 RESID 79 (P): CA 62.877 62.877 63.911 -1.034 RESID 79 (P): CB 29.833 29.833 31.693 -1.860 RESID 80 (Y): N 115.555 115.555 117.960 -2.405 RESID 80 (Y): HA 4.782 4.782 4.815 -0.033 RESID 80 (Y): CA 54.030 54.030 55.997 -1.967 RESID 80 (Y): CB 39.347 39.347 40.627 -1.280 RESID 80 (Y): H 6.743 6.743 7.339 -0.596 RESID 81 (K): N 117.339 117.339 119.953 -2.614 RESID 81 (K): HA 4.502 4.502 4.452 0.050 RESID 81 (K): CA 53.866 53.866 55.233 -1.367 RESID 81 (K): CB 33.442 33.442 33.447 -0.005 RESID 81 (K): H 8.334 8.334 8.303 0.031 RESID 82 (I): N 126.103 126.103 120.428 5.675 RESID 82 (I): HA 3.972 3.972 4.439 -0.467 RESID 82 (I): CA 61.457 61.457 59.792 1.665 RESID 82 (I): CB 35.692 35.692 35.876 -0.184 RESID 82 (I): H 9.201 9.201 8.502 0.699 RESID 83 (S): N 119.780 119.780 120.627 -0.847 RESID 83 (S): HA 4.570 4.570 4.673 -0.103 RESID 83 (S): CA 55.560 55.560 57.828 -2.268 RESID 83 (S): CB 63.852 63.852 64.734 -0.882 RESID 83 (S): H 7.421 7.421 8.167 -0.746 RESID 84 (T): N 113.742 113.742 112.359 1.383 RESID 84 (T): HA 4.240 4.240 4.428 -0.188 RESID 84 (T): CA 63.400 63.400 63.461 -0.061 RESID 84 (T): CB 67.971 67.971 69.013 -1.042 RESID 84 (T): H 8.703 8.703 8.272 0.431 RESID 85 (T): N 108.994 108.994 112.470 -3.476 RESID 85 (T): HA 4.441 4.441 4.463 -0.022 RESID 85 (T): CA 60.606 60.606 60.532 0.074 RESID 85 (T): CB 68.446 68.446 69.089 -0.643 RESID 85 (T): H 8.034 8.034 7.595 0.439 RESID 86 (T): N 120.666 120.666 117.326 3.340 RESID 86 (T): HA 3.869 3.869 4.426 -0.557 RESID 86 (T): CA 63.395 63.395 61.745 1.650 RESID 86 (T): CB 69.597 69.597 70.957 -1.360 RESID 86 (T): H 7.094 7.094 7.762 -0.668 RESID 87 (N): N 124.625 124.625 122.706 1.919 RESID 87 (N): HA 4.864 4.864 4.804 0.060 RESID 87 (N): CA 50.689 50.689 52.490 -1.801 RESID 87 (N): CB 37.072 37.072 39.344 -2.272 RESID 87 (N): H 8.758 8.758 8.482 0.276 RESID 88 (C): N 123.141 123.141 121.086 2.055 RESID 88 (C): HA 4.283 4.283 3.951 0.332 RESID 88 (C): CA 55.921 55.921 58.977 -3.056 RESID 88 (C): CB 38.389 38.389 26.927 11.462 RESID 88 (C): H 8.787 8.787 8.684 0.103 RESID 89 (N): N 115.215 115.215 117.115 -1.900 RESID 89 (N): HA 4.640 4.640 4.543 0.097 RESID 89 (N): CA 54.137 54.137 54.961 -0.824 RESID 89 (N): CB 37.733 37.733 38.118 -0.385 RESID 89 (N): H 8.354 8.354 8.126 0.228 RESID 90 (T): N 107.951 107.951 110.484 -2.533 RESID 90 (T): HA 4.436 4.436 4.293 0.143 RESID 90 (T): CA 60.400 60.400 62.854 -2.454 RESID 90 (T): CB 68.312 68.312 69.516 -1.204 RESID 90 (T): H 7.426 7.426 7.703 -0.277 RESID 91 (V): N 122.911 122.911 122.840 0.071 RESID 91 (V): HA 3.757 3.757 4.120 -0.363 RESID 91 (V): CA 61.847 61.847 61.804 0.043 RESID 91 (V): CB 31.984 31.984 32.112 -0.128 RESID 91 (V): H 6.937 6.937 7.320 -0.383 RESID 92 (K): N 126.987 126.987 127.577 -0.590 RESID 92 (K): HA 4.381 4.381 4.466 -0.085 RESID 92 (K): CA 54.742 54.742 54.726 0.016 RESID 92 (K): CB 31.422 31.422 32.520 -1.098 RESID 92 (K): H 8.204 8.204 8.419 -0.215 N HA C CA CB H RESID 3 (S): -0.794 0.208 ----- -3.254 -0.535 -0.225 RESID 4 (C): 4.858 0.120 ----- -5.425 3.890 0.651 RESID 5 (G): 0.392 ----- ----- -1.535 ----- 0.142 RESID 6 (A): 3.429 0.060 ----- 0.163 -1.055 -0.505 RESID 7 (V): -0.783 -0.033 ----- 0.023 -0.898 -0.151 RESID 8 (T): -1.509 -0.353 ----- 0.281 -0.274 -0.412 RESID 9 (S): 0.115 0.088 ----- -0.243 -1.123 0.202 RESID 10 (D): 2.844 -0.078 ----- -0.135 -2.787 0.714 RESID 11 (L): -5.832 0.293 ----- -3.839 0.152 0.123 RESID 12 (S): 2.924 0.101 ----- -0.378 -0.388 -0.070 RESID 13 (P): ----- 0.332 ----- -0.423 -0.884 ----- RESID 14 (C): -2.465 0.381 ----- -7.473 14.931 1.143 RESID 15 (L): 0.355 0.068 ----- 0.646 -1.160 -0.327 RESID 16 (T): -2.100 -0.050 ----- -1.282 -0.908 0.761 RESID 17 (Y): 1.390 -0.058 ----- -0.732 0.293 -0.572 RESID 18 (L): 1.464 -0.109 ----- 0.041 -0.893 0.644 RESID 19 (T): -1.415 0.416 ----- -2.275 -1.050 -0.185 RESID 20 (G): -2.048 ----- ----- -0.264 ----- 0.189 RESID 21 (G): 0.328 ----- ----- 0.290 ----- 0.562 RESID 22 (P): ----- 0.136 ----- -1.546 -0.522 ----- RESID 23 (G): -1.497 ----- ----- -1.093 ----- 0.532 RESID 24 (P): ----- 0.364 ----- -1.673 1.202 ----- RESID 25 (S): 0.989 0.231 ----- -1.033 -0.241 0.626 RESID 26 (P): ----- 0.072 ----- -0.734 -1.017 ----- RESID 27 (Q): 0.234 0.006 ----- -0.106 -1.292 -0.338 RESID 28 (C): 0.924 0.140 ----- -3.241 10.920 -0.011 RESID 29 (C): -4.029 0.585 ----- -9.241 6.048 0.372 RESID 30 (G): 0.894 ----- ----- -0.921 ----- 0.780 RESID 31 (G): 2.016 ----- ----- 0.401 ----- 0.364 RESID 32 (V): -1.637 0.128 ----- -0.890 -0.631 -0.236 RESID 33 (K): 0.066 -0.042 ----- 0.058 -0.550 0.384 RESID 34 (K): -0.196 -0.099 ----- 0.140 -0.003 0.530 RESID 35 (L): 1.483 0.095 ----- -0.419 -1.462 0.339 RESID 36 (L): 0.236 -0.099 ----- -0.917 -1.756 0.345 RESID 37 (A): -1.141 0.023 ----- -1.042 -1.075 -0.137 RESID 38 (A): -0.949 -0.060 ----- 0.044 -1.329 -0.429 RESID 39 (A): 1.548 -0.019 ----- -1.673 -3.918 0.224 RESID 40 (N): -1.012 0.027 ----- -0.576 -1.123 -0.085 RESID 41 (T): -2.432 0.033 ----- -1.271 1.060 -0.165 RESID 42 (T): 4.996 -0.347 ----- 1.757 -0.627 1.399 RESID 43 (P): ----- 0.329 ----- -1.404 -1.025 ----- RESID 44 (D): 0.458 0.232 ----- -0.800 -0.436 -0.329 RESID 45 (R): 2.923 -0.209 ----- 0.091 -1.668 0.945 RESID 46 (Q): 1.017 -0.244 ----- -0.178 -1.457 -0.014 RESID 47 (A): 0.361 0.363 ----- -0.687 -0.901 0.576 RESID 48 (A): 0.781 -0.112 ----- 0.067 -2.179 0.935 RESID 49 (C): -0.366 0.092 ----- -3.530 10.685 -0.443 RESID 50 (N): 2.400 0.034 ----- -0.252 0.611 0.369 RESID 51 (C): 0.524 0.380 ----- -6.872 9.869 1.037 RESID 52 (L): 2.064 0.112 ----- -0.581 -0.739 0.034 RESID 53 (K): 1.407 0.174 ----- -0.761 0.263 -0.039 RESID 54 (S): 0.174 -0.004 ----- 0.184 -1.090 0.144 RESID 55 (A): 0.764 -0.086 ----- -0.362 -1.813 1.133 RESID 56 (A): -0.650 -0.193 ----- 0.286 -2.207 -0.139 RESID 57 (G): -3.607 ----- ----- -0.783 ----- -0.081 RESID 58 (S): -0.043 0.105 ----- 0.391 -0.286 0.053 RESID 59 (I): -2.320 0.044 ----- -0.638 0.362 -0.551 RESID 60 (T): 0.961 -0.166 ----- 0.158 -1.161 0.041 RESID 61 (K): -1.965 0.231 ----- -1.594 -1.550 -0.286 RESID 62 (L): -0.551 -0.239 ----- -0.386 -0.858 -0.520 RESID 63 (N): 2.454 -0.045 ----- -0.351 -1.462 0.361 RESID 64 (T): -0.167 -0.075 ----- -1.017 -1.461 -0.115 RESID 65 (N): 2.747 -0.021 ----- -0.133 -1.080 0.134 RESID 66 (N): 4.124 -0.008 ----- -0.983 -3.023 0.877 RESID 67 (A): -0.467 -0.077 ----- 0.520 -1.539 -0.130 RESID 68 (A): -2.222 0.221 ----- -0.517 -1.938 0.162 RESID 69 (A): -3.083 0.151 ----- -2.293 0.455 0.213 RESID 70 (L): -4.228 -0.273 ----- 0.442 -0.912 -0.053 RESID 71 (P): ----- -0.422 ----- 0.521 -1.208 ----- RESID 72 (G): -0.859 ----- ----- -0.282 ----- 0.469 RESID 73 (K): 1.687 -0.069 ----- -0.638 -0.610 0.258 RESID 74 (C): -1.281 0.369 ----- -6.671 8.444 0.193 RESID 75 (G): 2.016 ----- ----- 0.279 ----- 0.398 RESID 76 (V): -3.947 0.181 ----- -1.639 0.717 0.399 RESID 77 (N): -4.657 -0.014 ----- -0.259 -1.133 -0.075 RESID 78 (I): 1.064 0.070 ----- 0.091 1.922 -0.304 RESID 79 (P): ----- 0.345 ----- -1.034 -1.860 ----- RESID 80 (Y): -2.405 -0.033 ----- -1.967 -1.280 -0.596 RESID 81 (K): -2.614 0.050 ----- -1.367 -0.005 0.031 RESID 82 (I): 5.675 -0.467 ----- 1.665 -0.184 0.699 RESID 83 (S): -0.847 -0.103 ----- -2.268 -0.882 -0.746 RESID 84 (T): 1.383 -0.188 ----- -0.061 -1.042 0.431 RESID 85 (T): -3.476 -0.022 ----- 0.074 -0.643 0.439 RESID 86 (T): 3.340 -0.557 ----- 1.650 -1.360 -0.668 RESID 87 (N): 1.919 0.060 ----- -1.801 -2.272 0.276 RESID 88 (C): 2.055 0.332 ----- -3.056 11.462 0.103 RESID 89 (N): -1.900 0.097 ----- -0.824 -0.385 0.228 RESID 90 (T): -2.533 0.143 ----- -2.454 -1.204 -0.277 RESID 91 (V): 0.071 -0.363 ----- 0.043 -0.128 -0.383 RESID 92 (K): -0.590 -0.085 ----- 0.016 -1.098 -0.215 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 84 Average Difference: 0.035 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 100 Average Difference: -0.067 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.114 ppm Count: 91 Average Difference: 1.040 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 3.367 ppm Count: 82 Average Difference: -0.135 +/- 3.385 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 84 Average Difference: -0.145 +/- 0.459 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 121.612 -0.568 RESID 2 (I): HA 4.322 4.322 4.125 0.197 RESID 2 (I): CA 58.816 58.816 61.802 -2.986 RESID 2 (I): CB 38.202 38.202 37.500 0.702 RESID 2 (I): H 8.570 8.570 8.622 -0.052 RESID 3 (S): N 120.308 120.308 123.517 -3.209 RESID 3 (S): HA 4.785 4.785 4.464 0.321 RESID 3 (S): CA 55.188 55.188 59.455 -4.267 RESID 3 (S): CB 63.880 63.880 64.346 -0.466 RESID 3 (S): H 8.335 8.335 8.900 -0.565 RESID 4 (C): N 122.758 122.758 117.144 5.614 RESID 4 (C): HA 4.629 4.629 4.574 0.055 RESID 4 (C): CA 54.637 54.637 59.470 -4.833 RESID 4 (C): CB 32.296 32.296 28.528 3.768 RESID 4 (C): H 9.388 9.388 8.429 0.959 RESID 5 (G): N 110.873 110.873 110.153 0.720 RESID 5 (G): CA 46.355 46.355 48.177 -1.822 RESID 5 (G): H 8.836 8.836 8.807 0.029 RESID 6 (A): N 125.059 125.059 121.117 3.942 RESID 6 (A): HA 4.266 4.266 4.140 0.126 RESID 6 (A): CA 53.833 53.833 53.820 0.013 RESID 6 (A): CB 17.580 17.580 18.600 -1.020 RESID 6 (A): H 7.591 7.591 8.075 -0.484 RESID 7 (V): N 117.520 117.520 118.978 -1.458 RESID 7 (V): HA 3.756 3.756 3.873 -0.117 RESID 7 (V): CA 65.367 65.367 64.281 1.085 RESID 7 (V): CB 30.893 30.893 31.330 -0.437 RESID 7 (V): H 7.614 7.614 7.536 0.078 RESID 8 (T): N 113.545 113.545 116.343 -2.798 RESID 8 (T): HA 3.742 3.742 3.975 -0.233 RESID 8 (T): CA 65.911 65.911 66.724 -0.813 RESID 8 (T): CB 67.643 67.643 68.298 -0.655 RESID 8 (T): H 8.337 8.337 8.410 -0.073 RESID 9 (S): N 116.994 116.994 116.642 0.352 RESID 9 (S): HA 4.302 4.302 4.177 0.125 RESID 9 (S): CA 61.027 61.027 61.527 -0.500 RESID 9 (S): CB 62.046 62.046 63.262 -1.216 RESID 9 (S): H 7.902 7.902 7.721 0.181 RESID 10 (D): N 122.236 122.236 118.945 3.291 RESID 10 (D): HA 4.496 4.496 4.561 -0.065 RESID 10 (D): CA 55.883 55.883 56.122 -0.239 RESID 10 (D): CB 38.121 38.121 40.793 -2.672 RESID 10 (D): H 8.357 8.357 7.915 0.442 RESID 11 (L): N 114.751 114.751 120.566 -5.815 RESID 11 (L): HA 4.310 4.310 4.028 0.282 RESID 11 (L): CA 53.691 53.691 57.488 -3.797 RESID 11 (L): CB 41.925 41.925 41.727 0.198 RESID 11 (L): H 7.721 7.721 7.576 0.145 RESID 12 (S): N 118.323 118.323 115.492 2.831 RESID 12 (S): HA 4.367 4.367 4.273 0.094 RESID 12 (S): CA 63.064 63.064 63.465 -0.402 RESID 12 (S): CB 61.381 61.381 61.742 -0.360 RESID 12 (S): H 7.808 7.808 7.893 -0.085 RESID 13 (P): HA 4.774 4.774 4.425 0.349 RESID 13 (P): CA 64.150 64.150 64.478 -0.328 RESID 13 (P): CB 30.582 30.582 31.521 -0.939 RESID 14 (C): N 113.894 113.894 117.490 -3.596 RESID 14 (C): HA 4.901 4.901 4.502 0.399 RESID 14 (C): CA 53.613 53.613 60.512 -6.899 RESID 14 (C): CB 41.164 41.164 26.405 14.758 RESID 14 (C): H 8.800 8.800 7.666 1.134 RESID 15 (L): N 122.998 122.998 122.541 0.457 RESID 15 (L): HA 3.948 3.948 3.915 0.033 RESID 15 (L): CA 59.269 59.269 58.776 0.493 RESID 15 (L): CB 40.337 40.337 41.551 -1.214 RESID 15 (L): H 8.037 8.037 8.384 -0.347 RESID 16 (T): N 112.778 112.778 114.760 -1.982 RESID 16 (T): HA 3.923 3.923 4.014 -0.091 RESID 16 (T): CA 65.499 65.499 66.369 -0.870 RESID 16 (T): CB 67.771 67.771 68.435 -0.664 RESID 16 (T): H 8.575 8.575 7.858 0.717 RESID 17 (Y): N 123.047 123.047 121.619 1.428 RESID 17 (Y): HA 4.440 4.440 4.510 -0.070 RESID 17 (Y): CA 58.730 58.730 59.399 -0.669 RESID 17 (Y): CB 38.669 38.669 38.373 0.296 RESID 17 (Y): H 7.441 7.441 7.962 -0.521 RESID 18 (L): N 120.016 120.016 118.604 1.412 RESID 18 (L): HA 3.846 3.846 3.934 -0.088 RESID 18 (L): CA 56.594 56.594 56.617 -0.023 RESID 18 (L): CB 40.792 40.792 41.801 -1.010 RESID 18 (L): H 8.878 8.878 8.280 0.598 RESID 19 (T): N 105.866 105.866 106.703 -0.837 RESID 19 (T): HA 4.776 4.776 4.326 0.450 RESID 19 (T): CA 60.526 60.526 62.783 -2.257 RESID 19 (T): CB 68.447 68.447 69.644 -1.197 RESID 19 (T): H 7.593 7.593 7.864 -0.271 RESID 20 (G): N 107.211 107.211 110.540 -3.329 RESID 20 (G): CA 44.570 44.570 44.828 -0.258 RESID 20 (G): H 7.718 7.718 7.558 0.160 RESID 21 (G): N 110.612 110.612 110.126 0.486 RESID 21 (G): CA 43.706 43.706 43.334 0.372 RESID 21 (G): H 8.399 8.399 7.832 0.567 RESID 22 (P): HA 4.640 4.640 4.508 0.132 RESID 22 (P): CA 62.058 62.058 63.600 -1.542 RESID 22 (P): CB 31.882 31.882 32.419 -0.537 RESID 23 (G): N 106.414 106.414 107.956 -1.542 RESID 23 (G): CA 42.986 42.986 43.947 -0.961 RESID 23 (G): H 8.292 8.292 7.790 0.502 RESID 24 (P): HA 4.051 4.051 3.680 0.371 RESID 24 (P): CA 60.514 60.514 62.200 -1.686 RESID 24 (P): CB 33.201 33.201 32.270 0.931 RESID 25 (S): N 120.709 120.709 119.698 1.011 RESID 25 (S): HA 4.728 4.728 4.493 0.235 RESID 25 (S): CA 55.570 55.570 56.604 -1.034 RESID 25 (S): CB 62.287 62.287 62.539 -0.252 RESID 25 (S): H 8.842 8.842 8.207 0.635 RESID 26 (P): HA 4.325 4.325 4.249 0.076 RESID 26 (P): CA 64.750 64.750 65.486 -0.736 RESID 26 (P): CB 30.837 30.837 31.860 -1.023 RESID 27 (Q): N 117.621 117.621 117.336 0.285 RESID 27 (Q): HA 4.146 4.146 4.134 0.012 RESID 27 (Q): CA 58.985 58.985 59.000 -0.015 RESID 27 (Q): CB 26.697 26.697 28.024 -1.327 RESID 27 (Q): H 8.622 8.622 8.954 -0.332 RESID 28 (C): N 119.880 119.880 118.938 0.942 RESID 28 (C): HA 4.381 4.381 4.246 0.135 RESID 28 (C): CA 58.300 58.300 61.529 -3.229 RESID 28 (C): CB 36.572 36.572 25.646 10.926 RESID 28 (C): H 8.107 8.107 8.132 -0.025 RESID 29 (C): N 116.049 116.049 120.106 -4.057 RESID 29 (C): HA 4.676 4.676 4.088 0.588 RESID 29 (C): CA 54.207 54.207 63.438 -9.231 RESID 29 (C): CB 32.154 32.154 26.092 6.062 RESID 29 (C): H 8.279 8.279 7.892 0.387 RESID 30 (G): N 108.311 108.311 107.529 0.782 RESID 30 (G): CA 46.450 46.450 47.405 -0.955 RESID 30 (G): H 8.790 8.790 8.012 0.778 RESID 31 (G): N 112.061 112.061 109.738 2.323 RESID 31 (G): CA 46.754 46.754 46.574 0.180 RESID 31 (G): H 7.968 7.968 7.687 0.281 RESID 32 (V): N 121.447 121.447 122.992 -1.545 RESID 32 (V): HA 3.567 3.567 3.540 0.027 RESID 32 (V): CA 65.906 65.906 66.826 -0.920 RESID 32 (V): CB 30.984 30.984 31.156 -0.172 RESID 32 (V): H 8.129 8.129 8.426 -0.297 RESID 33 (K): N 117.852 117.852 118.661 -0.809 RESID 33 (K): HA 3.867 3.867 3.964 -0.097 RESID 33 (K): CA 59.856 59.856 59.591 0.265 RESID 33 (K): CB 31.515 31.515 32.013 -0.498 RESID 33 (K): H 8.300 8.300 7.984 0.316 RESID 34 (K): N 120.312 120.312 120.577 -0.265 RESID 34 (K): HA 4.012 4.012 4.124 -0.112 RESID 34 (K): CA 58.962 58.962 59.021 -0.059 RESID 34 (K): CB 32.139 32.139 32.273 -0.134 RESID 34 (K): H 7.940 7.940 7.411 0.529 RESID 35 (L): N 121.249 121.249 120.191 1.058 RESID 35 (L): HA 4.135 4.135 4.060 0.075 RESID 35 (L): CA 57.427 57.427 57.908 -0.481 RESID 35 (L): CB 40.642 40.642 42.193 -1.551 RESID 35 (L): H 7.904 7.904 7.741 0.163 RESID 36 (L): N 117.131 117.131 115.752 1.379 RESID 36 (L): HA 4.120 4.120 4.215 -0.095 RESID 36 (L): CA 56.215 56.215 56.185 0.030 RESID 36 (L): CB 40.640 40.640 42.409 -1.769 RESID 36 (L): H 7.889 7.889 7.556 0.333 RESID 37 (A): N 120.483 120.483 120.897 -0.414 RESID 37 (A): HA 4.214 4.214 4.139 0.075 RESID 37 (A): CA 53.148 53.148 53.869 -0.721 RESID 37 (A): CB 17.492 17.492 18.982 -1.490 RESID 37 (A): H 7.970 7.970 7.516 0.454 RESID 38 (A): N 118.293 118.293 119.665 -1.372 RESID 38 (A): HA 4.276 4.276 4.262 0.014 RESID 38 (A): CA 52.154 52.154 52.876 -0.722 RESID 38 (A): CB 18.077 18.077 19.326 -1.250 RESID 38 (A): H 7.363 7.363 7.788 -0.425 RESID 39 (A): N 121.254 121.254 119.468 1.786 RESID 39 (A): HA 4.518 4.518 4.512 0.006 RESID 39 (A): CA 49.935 49.935 51.267 -1.332 RESID 39 (A): CB 16.949 16.949 18.572 -1.623 RESID 39 (A): H 7.395 7.395 7.084 0.311 RESID 40 (N): N 119.862 119.862 120.372 -0.510 RESID 40 (N): HA 4.940 4.940 4.616 0.324 RESID 40 (N): CA 53.048 53.048 54.327 -1.279 RESID 40 (N): CB 39.671 39.671 39.206 0.465 RESID 40 (N): H 8.763 8.763 8.711 0.052 RESID 41 (T): N 108.589 108.589 109.875 -1.286 RESID 41 (T): HA 4.703 4.703 4.569 0.134 RESID 41 (T): CA 58.955 58.955 60.838 -1.883 RESID 41 (T): CB 71.590 71.590 70.918 0.672 RESID 41 (T): H 7.694 7.694 7.694 0.000 RESID 42 (T): N 119.270 119.270 114.932 4.338 RESID 42 (T): HA 3.971 3.971 4.400 -0.429 RESID 42 (T): CA 68.368 68.368 66.998 1.370 RESID 42 (T): CB 65.706 65.706 66.868 -1.162 RESID 42 (T): H 9.330 9.330 8.429 0.901 RESID 43 (P): HA 4.405 4.405 4.191 0.214 RESID 43 (P): CA 65.149 65.149 66.105 -0.956 RESID 43 (P): CB 30.185 30.185 31.440 -1.255 RESID 44 (D): N 117.439 117.439 117.124 0.315 RESID 44 (D): HA 4.615 4.615 4.415 0.200 RESID 44 (D): CA 56.507 56.507 57.373 -0.866 RESID 44 (D): CB 39.964 39.964 40.305 -0.341 RESID 44 (D): H 7.353 7.353 7.731 -0.378 RESID 45 (R): N 122.345 122.345 119.522 2.823 RESID 45 (R): HA 3.831 3.831 3.978 -0.147 RESID 45 (R): CA 59.464 59.464 59.321 0.143 RESID 45 (R): CB 28.530 28.530 30.089 -1.559 RESID 45 (R): H 8.466 8.466 7.537 0.929 RESID 46 (Q): N 120.475 120.475 119.131 1.344 RESID 46 (Q): HA 3.764 3.764 3.980 -0.216 RESID 46 (Q): CA 58.848 58.848 59.055 -0.207 RESID 46 (Q): CB 27.261 27.261 28.613 -1.352 RESID 46 (Q): H 8.214 8.214 8.250 -0.036 RESID 47 (A): N 122.392 122.392 122.118 0.274 RESID 47 (A): HA 4.272 4.272 3.889 0.383 RESID 47 (A): CA 54.427 54.427 55.151 -0.724 RESID 47 (A): CB 17.337 17.337 18.230 -0.893 RESID 47 (A): H 8.150 8.150 7.541 0.609 RESID 48 (A): N 121.429 121.429 120.603 0.826 RESID 48 (A): HA 3.790 3.790 3.889 -0.099 RESID 48 (A): CA 55.381 55.381 55.388 -0.007 RESID 48 (A): CB 16.262 16.262 18.423 -2.161 RESID 48 (A): H 8.633 8.633 7.680 0.953 RESID 49 (C): N 117.491 117.491 117.832 -0.341 RESID 49 (C): HA 4.120 4.120 4.055 0.065 RESID 49 (C): CA 59.720 59.720 62.842 -3.122 RESID 49 (C): CB 35.772 35.772 24.933 10.839 RESID 49 (C): H 7.645 7.645 8.143 -0.498 RESID 50 (N): N 120.998 120.998 118.052 2.946 RESID 50 (N): HA 4.485 4.485 4.453 0.032 RESID 50 (N): CA 56.093 56.093 56.312 -0.219 RESID 50 (N): CB 38.101 38.101 37.518 0.583 RESID 50 (N): H 8.265 8.265 8.158 0.107 RESID 51 (C): N 119.531 119.531 119.127 0.404 RESID 51 (C): HA 4.595 4.595 4.276 0.319 RESID 51 (C): CA 55.630 55.630 61.951 -6.321 RESID 51 (C): CB 35.660 35.660 26.285 9.375 RESID 51 (C): H 8.752 8.752 7.543 1.209 RESID 52 (L): N 123.746 123.746 121.394 2.352 RESID 52 (L): HA 4.016 4.016 3.936 0.080 RESID 52 (L): CA 57.636 57.636 58.301 -0.665 RESID 52 (L): CB 41.128 41.128 41.907 -0.779 RESID 52 (L): H 8.576 8.576 8.737 -0.161 RESID 53 (K): N 121.121 121.121 119.306 1.815 RESID 53 (K): HA 4.044 4.044 3.937 0.107 RESID 53 (K): CA 58.965 58.965 59.710 -0.745 RESID 53 (K): CB 32.663 32.663 32.174 0.489 RESID 53 (K): H 8.398 8.398 8.465 -0.067 RESID 54 (S): N 114.194 114.194 112.178 2.016 RESID 54 (S): HA 4.257 4.257 4.284 -0.027 RESID 54 (S): CA 60.520 60.520 60.327 0.193 RESID 54 (S): CB 62.229 62.229 62.983 -0.755 RESID 54 (S): H 7.972 7.972 7.725 0.247 RESID 55 (A): N 124.997 124.997 123.730 1.267 RESID 55 (A): HA 4.138 4.138 4.133 0.005 RESID 55 (A): CA 54.118 54.118 54.600 -0.482 RESID 55 (A): CB 16.630 16.630 18.455 -1.825 RESID 55 (A): H 8.317 8.317 7.164 1.153 RESID 56 (A): N 119.526 119.526 120.241 -0.715 RESID 56 (A): HA 3.909 3.909 4.160 -0.251 RESID 56 (A): CA 54.220 54.220 54.200 0.020 RESID 56 (A): CB 16.183 16.183 18.265 -2.082 RESID 56 (A): H 8.419 8.419 8.690 -0.271 RESID 57 (G): N 102.346 102.346 105.818 -3.472 RESID 57 (G): CA 45.331 45.331 46.072 -0.741 RESID 57 (G): H 7.766 7.766 7.779 -0.013 RESID 58 (S): N 114.542 114.542 114.985 -0.443 RESID 58 (S): HA 4.570 4.570 4.486 0.084 RESID 58 (S): CA 58.053 58.053 57.797 0.256 RESID 58 (S): CB 63.586 63.586 63.691 -0.105 RESID 58 (S): H 7.644 7.644 7.569 0.075 RESID 59 (I): N 123.033 123.033 125.008 -1.975 RESID 59 (I): HA 4.135 4.135 4.061 0.074 RESID 59 (I): CA 60.213 60.213 61.159 -0.946 RESID 59 (I): CB 37.490 37.490 37.861 -0.371 RESID 59 (I): H 7.217 7.217 7.532 -0.315 RESID 60 (T): N 123.206 123.206 122.928 0.278 RESID 60 (T): HA 4.042 4.042 4.258 -0.216 RESID 60 (T): CA 64.017 64.017 63.042 0.975 RESID 60 (T): CB 68.029 68.029 69.275 -1.246 RESID 60 (T): H 8.316 8.316 8.528 -0.212 RESID 61 (K): N 120.529 120.529 122.601 -2.072 RESID 61 (K): HA 4.245 4.245 3.979 0.266 RESID 61 (K): CA 54.976 54.976 56.762 -1.786 RESID 61 (K): CB 29.834 29.834 31.197 -1.363 RESID 61 (K): H 8.363 8.363 8.607 -0.244 RESID 62 (L): N 120.294 120.294 120.628 -0.334 RESID 62 (L): HA 3.851 3.851 4.102 -0.251 RESID 62 (L): CA 55.417 55.417 55.920 -0.503 RESID 62 (L): CB 41.890 41.890 42.649 -0.759 RESID 62 (L): H 7.281 7.281 7.784 -0.503 RESID 63 (N): N 127.060 127.060 123.905 3.155 RESID 63 (N): HA 4.911 4.911 4.932 -0.021 RESID 63 (N): CA 51.736 51.736 52.357 -0.621 RESID 63 (N): CB 37.757 37.757 39.970 -2.213 RESID 63 (N): H 9.140 9.140 8.843 0.297 RESID 64 (T): N 120.092 120.092 118.769 1.323 RESID 64 (T): HA 3.858 3.858 3.948 -0.090 RESID 64 (T): CA 64.785 64.785 65.382 -0.596 RESID 64 (T): CB 67.348 67.348 68.857 -1.509 RESID 64 (T): H 8.591 8.591 8.745 -0.154 RESID 65 (N): N 122.671 122.671 120.103 2.568 RESID 65 (N): HA 4.528 4.528 4.464 0.064 RESID 65 (N): CA 55.665 55.665 56.383 -0.718 RESID 65 (N): CB 36.803 36.803 38.359 -1.556 RESID 65 (N): H 8.214 8.214 8.053 0.161 RESID 66 (N): N 123.244 123.244 118.271 4.973 RESID 66 (N): HA 4.363 4.363 4.362 0.001 RESID 66 (N): CA 54.303 54.303 55.904 -1.601 RESID 66 (N): CB 34.749 34.749 37.775 -3.026 RESID 66 (N): H 8.554 8.554 7.748 0.806 RESID 67 (A): N 122.056 122.056 122.139 -0.083 RESID 67 (A): HA 3.915 3.915 3.990 -0.075 RESID 67 (A): CA 55.051 55.051 54.569 0.482 RESID 67 (A): CB 16.949 16.949 18.471 -1.522 RESID 67 (A): H 8.247 8.247 8.159 0.088 RESID 68 (A): N 117.452 117.452 119.617 -2.165 RESID 68 (A): HA 4.289 4.289 4.061 0.228 RESID 68 (A): CA 53.535 53.535 53.972 -0.437 RESID 68 (A): CB 17.509 17.509 19.395 -1.886 RESID 68 (A): H 7.729 7.729 7.530 0.199 RESID 69 (A): N 118.674 118.674 121.971 -3.297 RESID 69 (A): HA 4.367 4.367 4.184 0.183 RESID 69 (A): CA 52.213 52.213 54.569 -2.356 RESID 69 (A): CB 18.770 18.770 18.268 0.502 RESID 69 (A): H 7.793 7.793 7.545 0.248 RESID 70 (L): N 117.440 117.440 121.693 -4.253 RESID 70 (L): HA 4.200 4.200 4.447 -0.247 RESID 70 (L): CA 60.036 60.036 59.556 0.480 RESID 70 (L): CB 38.800 38.800 39.710 -0.910 RESID 70 (L): H 7.622 7.622 7.802 -0.180 RESID 71 (P): HA 3.903 3.903 4.291 -0.388 RESID 71 (P): CA 66.495 66.495 65.695 0.799 RESID 71 (P): CB 29.877 29.877 30.990 -1.113 RESID 72 (G): N 106.133 106.133 107.976 -1.843 RESID 72 (G): CA 46.421 46.421 47.086 -0.665 RESID 72 (G): H 8.435 8.435 8.023 0.412 RESID 73 (K): N 121.515 121.515 121.295 0.220 RESID 73 (K): HA 4.197 4.197 4.318 -0.121 RESID 73 (K): CA 57.499 57.499 58.073 -0.574 RESID 73 (K): CB 31.999 31.999 32.676 -0.677 RESID 73 (K): H 8.409 8.409 8.495 -0.086 RESID 74 (C): N 114.783 114.783 117.797 -3.014 RESID 74 (C): HA 4.949 4.949 4.558 0.391 RESID 74 (C): CA 51.661 51.661 58.885 -7.224 RESID 74 (C): CB 34.763 34.763 26.129 8.634 RESID 74 (C): H 7.848 7.848 7.645 0.203 RESID 75 (G): N 109.635 109.635 108.845 0.790 RESID 75 (G): CA 45.896 45.896 45.937 -0.041 RESID 75 (G): H 7.958 7.958 7.778 0.180 RESID 76 (V): N 115.877 115.877 119.305 -3.428 RESID 76 (V): HA 4.457 4.457 4.355 0.102 RESID 76 (V): CA 58.986 58.986 60.628 -1.642 RESID 76 (V): CB 33.598 33.598 32.852 0.746 RESID 76 (V): H 8.156 8.156 8.007 0.149 RESID 77 (N): N 121.422 121.422 125.134 -3.712 RESID 77 (N): HA 4.829 4.829 4.692 0.137 RESID 77 (N): CA 51.789 51.789 52.254 -0.465 RESID 77 (N): CB 39.118 39.118 39.490 -0.372 RESID 77 (N): H 8.398 8.398 7.892 0.506 RESID 78 (I): N 119.375 119.375 116.717 2.658 RESID 78 (I): HA 4.640 4.640 4.462 0.178 RESID 78 (I): CA 57.185 57.185 57.431 -0.246 RESID 78 (I): CB 39.656 39.656 37.705 1.951 RESID 78 (I): H 8.022 8.022 8.103 -0.081 RESID 79 (P): HA 4.601 4.601 4.399 0.202 RESID 79 (P): CA 62.877 62.877 64.174 -1.297 RESID 79 (P): CB 29.833 29.833 31.982 -2.149 RESID 80 (Y): N 115.555 115.555 117.148 -1.593 RESID 80 (Y): HA 4.782 4.782 4.742 0.040 RESID 80 (Y): CA 54.030 54.030 55.370 -1.340 RESID 80 (Y): CB 39.347 39.347 39.568 -0.221 RESID 80 (Y): H 6.743 6.743 7.402 -0.659 RESID 81 (K): N 117.339 117.339 120.055 -2.716 RESID 81 (K): HA 4.502 4.502 4.395 0.107 RESID 81 (K): CA 53.866 53.866 55.688 -1.822 RESID 81 (K): CB 33.442 33.442 34.218 -0.776 RESID 81 (K): H 8.334 8.334 8.523 -0.189 RESID 82 (I): N 126.103 126.103 121.003 5.100 RESID 82 (I): HA 3.972 3.972 4.446 -0.474 RESID 82 (I): CA 61.457 61.457 59.452 2.005 RESID 82 (I): CB 35.692 35.692 36.156 -0.464 RESID 82 (I): H 9.201 9.201 8.567 0.634 RESID 83 (S): N 119.780 119.780 120.769 -0.989 RESID 83 (S): HA 4.570 4.570 4.651 -0.081 RESID 83 (S): CA 55.560 55.560 57.761 -2.200 RESID 83 (S): CB 63.852 63.852 65.451 -1.599 RESID 83 (S): H 7.421 7.421 8.399 -0.978 RESID 84 (T): N 113.742 113.742 114.753 -1.011 RESID 84 (T): HA 4.240 4.240 4.276 -0.036 RESID 84 (T): CA 63.400 63.400 63.340 0.061 RESID 84 (T): CB 67.971 67.971 68.960 -0.989 RESID 84 (T): H 8.703 8.703 8.525 0.178 RESID 85 (T): N 108.994 108.994 113.301 -4.307 RESID 85 (T): HA 4.441 4.441 4.461 -0.020 RESID 85 (T): CA 60.606 60.606 60.963 -0.357 RESID 85 (T): CB 68.446 68.446 68.880 -0.434 RESID 85 (T): H 8.034 8.034 7.686 0.348 RESID 86 (T): N 120.666 120.666 118.031 2.635 RESID 86 (T): HA 3.869 3.869 4.447 -0.578 RESID 86 (T): CA 63.395 63.395 61.857 1.538 RESID 86 (T): CB 69.597 69.597 71.231 -1.634 RESID 86 (T): H 7.094 7.094 7.459 -0.365 RESID 87 (N): N 124.625 124.625 122.680 1.945 RESID 87 (N): HA 4.864 4.864 4.865 -0.001 RESID 87 (N): CA 50.689 50.689 52.010 -1.321 RESID 87 (N): CB 37.072 37.072 38.908 -1.836 RESID 87 (N): H 8.758 8.758 8.604 0.154 RESID 88 (C): N 123.141 123.141 123.650 -0.509 RESID 88 (C): HA 4.283 4.283 4.186 0.097 RESID 88 (C): CA 55.921 55.921 59.868 -3.947 RESID 88 (C): CB 38.389 38.389 25.943 12.446 RESID 88 (C): H 8.787 8.787 9.038 -0.251 RESID 89 (N): N 115.215 115.215 117.757 -2.542 RESID 89 (N): HA 4.640 4.640 4.582 0.058 RESID 89 (N): CA 54.137 54.137 54.673 -0.536 RESID 89 (N): CB 37.733 37.733 38.335 -0.602 RESID 89 (N): H 8.354 8.354 8.450 -0.096 RESID 90 (T): N 107.951 107.951 112.547 -4.596 RESID 90 (T): HA 4.436 4.436 4.419 0.017 RESID 90 (T): CA 60.400 60.400 61.206 -0.805 RESID 90 (T): CB 68.312 68.312 68.570 -0.258 RESID 90 (T): H 7.426 7.426 7.493 -0.067 RESID 91 (V): N 122.911 122.911 123.220 -0.309 RESID 91 (V): HA 3.757 3.757 4.125 -0.368 RESID 91 (V): CA 61.847 61.847 62.133 -0.286 RESID 91 (V): CB 31.984 31.984 32.023 -0.039 RESID 91 (V): H 6.937 6.937 7.514 -0.577 RESID 92 (K): N 126.987 126.987 128.436 -1.449 RESID 92 (K): HA 4.381 4.381 4.547 -0.166 RESID 92 (K): CA 54.742 54.742 55.977 -1.235 RESID 92 (K): CB 31.422 31.422 32.565 -1.143 RESID 92 (K): H 8.204 8.204 8.542 -0.338 N HA C CA CB H RESID 3 (S): -3.209 0.321 ----- -4.267 -0.466 -0.565 RESID 4 (C): 5.614 0.055 ----- -4.833 3.768 0.959 RESID 5 (G): 0.720 ----- ----- -1.822 ----- 0.029 RESID 6 (A): 3.942 0.126 ----- 0.013 -1.020 -0.484 RESID 7 (V): -1.458 -0.117 ----- 1.085 -0.437 0.078 RESID 8 (T): -2.798 -0.233 ----- -0.813 -0.655 -0.073 RESID 9 (S): 0.352 0.125 ----- -0.500 -1.216 0.181 RESID 10 (D): 3.291 -0.065 ----- -0.239 -2.672 0.442 RESID 11 (L): -5.815 0.282 ----- -3.797 0.198 0.145 RESID 12 (S): 2.831 0.094 ----- -0.402 -0.360 -0.085 RESID 13 (P): ----- 0.349 ----- -0.328 -0.939 ----- RESID 14 (C): -3.596 0.399 ----- -6.899 14.758 1.134 RESID 15 (L): 0.457 0.033 ----- 0.493 -1.214 -0.347 RESID 16 (T): -1.982 -0.091 ----- -0.870 -0.664 0.717 RESID 17 (Y): 1.428 -0.070 ----- -0.669 0.296 -0.521 RESID 18 (L): 1.412 -0.088 ----- -0.023 -1.010 0.598 RESID 19 (T): -0.837 0.450 ----- -2.257 -1.197 -0.271 RESID 20 (G): -3.329 ----- ----- -0.258 ----- 0.160 RESID 21 (G): 0.486 ----- ----- 0.372 ----- 0.567 RESID 22 (P): ----- 0.132 ----- -1.542 -0.537 ----- RESID 23 (G): -1.542 ----- ----- -0.961 ----- 0.502 RESID 24 (P): ----- 0.371 ----- -1.686 0.931 ----- RESID 25 (S): 1.011 0.235 ----- -1.034 -0.252 0.635 RESID 26 (P): ----- 0.076 ----- -0.736 -1.023 ----- RESID 27 (Q): 0.285 0.012 ----- -0.015 -1.327 -0.332 RESID 28 (C): 0.942 0.135 ----- -3.229 10.926 -0.025 RESID 29 (C): -4.057 0.588 ----- -9.231 6.062 0.387 RESID 30 (G): 0.782 ----- ----- -0.955 ----- 0.778 RESID 31 (G): 2.323 ----- ----- 0.180 ----- 0.281 RESID 32 (V): -1.545 0.027 ----- -0.920 -0.172 -0.297 RESID 33 (K): -0.809 -0.097 ----- 0.265 -0.498 0.316 RESID 34 (K): -0.265 -0.112 ----- -0.059 -0.134 0.529 RESID 35 (L): 1.058 0.075 ----- -0.481 -1.551 0.163 RESID 36 (L): 1.379 -0.095 ----- 0.030 -1.769 0.333 RESID 37 (A): -0.414 0.075 ----- -0.721 -1.490 0.454 RESID 38 (A): -1.372 0.014 ----- -0.722 -1.250 -0.425 RESID 39 (A): 1.786 0.006 ----- -1.332 -1.623 0.311 RESID 40 (N): -0.510 0.324 ----- -1.279 0.465 0.052 RESID 41 (T): -1.286 0.134 ----- -1.883 0.672 0.000 RESID 42 (T): 4.338 -0.429 ----- 1.370 -1.162 0.901 RESID 43 (P): ----- 0.214 ----- -0.956 -1.255 ----- RESID 44 (D): 0.315 0.200 ----- -0.866 -0.341 -0.378 RESID 45 (R): 2.823 -0.147 ----- 0.143 -1.559 0.929 RESID 46 (Q): 1.344 -0.216 ----- -0.207 -1.352 -0.036 RESID 47 (A): 0.274 0.383 ----- -0.724 -0.893 0.609 RESID 48 (A): 0.826 -0.099 ----- -0.007 -2.161 0.953 RESID 49 (C): -0.341 0.065 ----- -3.122 10.839 -0.498 RESID 50 (N): 2.946 0.032 ----- -0.219 0.583 0.107 RESID 51 (C): 0.404 0.319 ----- -6.321 9.375 1.209 RESID 52 (L): 2.352 0.080 ----- -0.665 -0.779 -0.161 RESID 53 (K): 1.815 0.107 ----- -0.745 0.489 -0.067 RESID 54 (S): 2.016 -0.027 ----- 0.193 -0.755 0.247 RESID 55 (A): 1.267 0.005 ----- -0.482 -1.825 1.153 RESID 56 (A): -0.715 -0.251 ----- 0.020 -2.082 -0.271 RESID 57 (G): -3.472 ----- ----- -0.741 ----- -0.013 RESID 58 (S): -0.443 0.084 ----- 0.256 -0.105 0.075 RESID 59 (I): -1.975 0.074 ----- -0.946 -0.371 -0.315 RESID 60 (T): 0.278 -0.216 ----- 0.975 -1.246 -0.212 RESID 61 (K): -2.072 0.266 ----- -1.786 -1.363 -0.244 RESID 62 (L): -0.334 -0.251 ----- -0.503 -0.759 -0.503 RESID 63 (N): 3.155 -0.021 ----- -0.621 -2.213 0.297 RESID 64 (T): 1.323 -0.090 ----- -0.596 -1.509 -0.154 RESID 65 (N): 2.568 0.064 ----- -0.718 -1.556 0.161 RESID 66 (N): 4.973 0.001 ----- -1.601 -3.026 0.806 RESID 67 (A): -0.083 -0.075 ----- 0.482 -1.522 0.088 RESID 68 (A): -2.165 0.228 ----- -0.437 -1.886 0.199 RESID 69 (A): -3.297 0.183 ----- -2.356 0.502 0.248 RESID 70 (L): -4.253 -0.247 ----- 0.480 -0.910 -0.180 RESID 71 (P): ----- -0.388 ----- 0.799 -1.113 ----- RESID 72 (G): -1.843 ----- ----- -0.665 ----- 0.412 RESID 73 (K): 0.220 -0.121 ----- -0.574 -0.677 -0.086 RESID 74 (C): -3.014 0.391 ----- -7.224 8.634 0.203 RESID 75 (G): 0.790 ----- ----- -0.041 ----- 0.180 RESID 76 (V): -3.428 0.102 ----- -1.642 0.746 0.149 RESID 77 (N): -3.712 0.137 ----- -0.465 -0.372 0.506 RESID 78 (I): 2.658 0.178 ----- -0.246 1.951 -0.081 RESID 79 (P): ----- 0.202 ----- -1.297 -2.149 ----- RESID 80 (Y): -1.593 0.040 ----- -1.340 -0.221 -0.659 RESID 81 (K): -2.716 0.107 ----- -1.822 -0.776 -0.189 RESID 82 (I): 5.100 -0.474 ----- 2.005 -0.464 0.634 RESID 83 (S): -0.989 -0.081 ----- -2.200 -1.599 -0.978 RESID 84 (T): -1.011 -0.036 ----- 0.061 -0.989 0.178 RESID 85 (T): -4.307 -0.020 ----- -0.357 -0.434 0.348 RESID 86 (T): 2.635 -0.578 ----- 1.538 -1.634 -0.365 RESID 87 (N): 1.945 -0.001 ----- -1.321 -1.836 0.154 RESID 88 (C): -0.509 0.097 ----- -3.947 12.446 -0.251 RESID 89 (N): -2.542 0.058 ----- -0.536 -0.602 -0.096 RESID 90 (T): -4.596 0.017 ----- -0.805 -0.258 -0.067 RESID 91 (V): -0.309 -0.368 ----- -0.286 -0.039 -0.577 RESID 92 (K): -1.449 -0.166 ----- -1.235 -1.143 -0.338 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 84 Average Difference: 0.120 +/- 2.422 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 100 Average Difference: -0.069 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.107 ppm Count: 91 Average Difference: 1.073 +/- 1.824 ppm DATA CS_STAT_INFO CB RMS: 3.371 ppm Count: 82 Average Difference: -0.194 +/- 3.386 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 84 Average Difference: -0.123 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 121.530 -0.486 RESID 2 (I): HA 4.322 4.322 4.090 0.232 RESID 2 (I): CA 58.816 58.816 61.825 -3.009 RESID 2 (I): CB 38.202 38.202 37.728 0.474 RESID 2 (I): H 8.570 8.570 8.591 -0.021 RESID 3 (S): N 120.308 120.308 123.369 -3.061 RESID 3 (S): HA 4.785 4.785 4.468 0.317 RESID 3 (S): CA 55.188 55.188 59.435 -4.247 RESID 3 (S): CB 63.880 63.880 64.273 -0.393 RESID 3 (S): H 8.335 8.335 8.919 -0.584 RESID 4 (C): N 122.758 122.758 116.763 5.995 RESID 4 (C): HA 4.629 4.629 4.537 0.092 RESID 4 (C): CA 54.637 54.637 59.663 -5.026 RESID 4 (C): CB 32.296 32.296 28.261 4.035 RESID 4 (C): H 9.388 9.388 8.530 0.858 RESID 5 (G): N 110.873 110.873 110.121 0.752 RESID 5 (G): CA 46.355 46.355 48.076 -1.721 RESID 5 (G): H 8.836 8.836 8.954 -0.118 RESID 6 (A): N 125.059 125.059 121.415 3.644 RESID 6 (A): HA 4.266 4.266 4.100 0.166 RESID 6 (A): CA 53.833 53.833 53.863 -0.030 RESID 6 (A): CB 17.580 17.580 18.547 -0.967 RESID 6 (A): H 7.591 7.591 8.038 -0.447 RESID 7 (V): N 117.520 117.520 118.375 -0.855 RESID 7 (V): HA 3.756 3.756 3.774 -0.018 RESID 7 (V): CA 65.367 65.367 65.487 -0.120 RESID 7 (V): CB 30.893 30.893 31.813 -0.920 RESID 7 (V): H 7.614 7.614 7.333 0.281 RESID 8 (T): N 113.545 113.545 115.479 -1.934 RESID 8 (T): HA 3.742 3.742 4.025 -0.283 RESID 8 (T): CA 65.911 65.911 66.006 -0.095 RESID 8 (T): CB 67.643 67.643 67.624 0.019 RESID 8 (T): H 8.337 8.337 8.474 -0.137 RESID 9 (S): N 116.994 116.994 116.314 0.680 RESID 9 (S): HA 4.302 4.302 4.232 0.070 RESID 9 (S): CA 61.027 61.027 61.322 -0.295 RESID 9 (S): CB 62.046 62.046 63.032 -0.986 RESID 9 (S): H 7.902 7.902 7.596 0.306 RESID 10 (D): N 122.236 122.236 119.266 2.970 RESID 10 (D): HA 4.496 4.496 4.592 -0.096 RESID 10 (D): CA 55.883 55.883 56.011 -0.128 RESID 10 (D): CB 38.121 38.121 40.909 -2.788 RESID 10 (D): H 8.357 8.357 7.883 0.474 RESID 11 (L): N 114.751 114.751 120.576 -5.825 RESID 11 (L): HA 4.310 4.310 4.028 0.282 RESID 11 (L): CA 53.691 53.691 57.657 -3.966 RESID 11 (L): CB 41.925 41.925 41.828 0.097 RESID 11 (L): H 7.721 7.721 7.612 0.109 RESID 12 (S): N 118.323 118.323 115.210 3.113 RESID 12 (S): HA 4.367 4.367 4.262 0.105 RESID 12 (S): CA 63.064 63.064 63.514 -0.451 RESID 12 (S): CB 61.381 61.381 61.855 -0.474 RESID 12 (S): H 7.808 7.808 7.871 -0.063 RESID 13 (P): HA 4.774 4.774 4.428 0.346 RESID 13 (P): CA 64.150 64.150 64.515 -0.365 RESID 13 (P): CB 30.582 30.582 31.500 -0.918 RESID 14 (C): N 113.894 113.894 117.172 -3.278 RESID 14 (C): HA 4.901 4.901 4.525 0.376 RESID 14 (C): CA 53.613 53.613 61.391 -7.778 RESID 14 (C): CB 41.164 41.164 26.273 14.891 RESID 14 (C): H 8.800 8.800 7.602 1.198 RESID 15 (L): N 122.998 122.998 122.842 0.156 RESID 15 (L): HA 3.948 3.948 3.823 0.125 RESID 15 (L): CA 59.269 59.269 58.627 0.642 RESID 15 (L): CB 40.337 40.337 41.643 -1.306 RESID 15 (L): H 8.037 8.037 8.405 -0.368 RESID 16 (T): N 112.778 112.778 113.180 -0.402 RESID 16 (T): HA 3.923 3.923 3.937 -0.014 RESID 16 (T): CA 65.499 65.499 66.890 -1.391 RESID 16 (T): CB 67.771 67.771 68.831 -1.060 RESID 16 (T): H 8.575 8.575 7.646 0.929 RESID 17 (Y): N 123.047 123.047 121.726 1.321 RESID 17 (Y): HA 4.440 4.440 4.483 -0.043 RESID 17 (Y): CA 58.730 58.730 59.691 -0.961 RESID 17 (Y): CB 38.669 38.669 38.057 0.612 RESID 17 (Y): H 7.441 7.441 8.026 -0.585 RESID 18 (L): N 120.016 120.016 118.302 1.714 RESID 18 (L): HA 3.846 3.846 3.960 -0.114 RESID 18 (L): CA 56.594 56.594 56.642 -0.048 RESID 18 (L): CB 40.792 40.792 41.664 -0.872 RESID 18 (L): H 8.878 8.878 8.463 0.415 RESID 19 (T): N 105.866 105.866 106.996 -1.130 RESID 19 (T): HA 4.776 4.776 4.329 0.447 RESID 19 (T): CA 60.526 60.526 62.860 -2.334 RESID 19 (T): CB 68.447 68.447 69.616 -1.169 RESID 19 (T): H 7.593 7.593 7.877 -0.284 RESID 20 (G): N 107.211 107.211 110.610 -3.399 RESID 20 (G): CA 44.570 44.570 44.831 -0.261 RESID 20 (G): H 7.718 7.718 7.544 0.174 RESID 21 (G): N 110.612 110.612 109.787 0.825 RESID 21 (G): CA 43.706 43.706 43.195 0.511 RESID 21 (G): H 8.399 8.399 8.004 0.395 RESID 22 (P): HA 4.640 4.640 4.518 0.122 RESID 22 (P): CA 62.058 62.058 63.558 -1.500 RESID 22 (P): CB 31.882 31.882 32.422 -0.540 RESID 23 (G): N 106.414 106.414 108.199 -1.785 RESID 23 (G): CA 42.986 42.986 44.240 -1.254 RESID 23 (G): H 8.292 8.292 7.851 0.441 RESID 24 (P): HA 4.051 4.051 3.421 0.630 RESID 24 (P): CA 60.514 60.514 62.194 -1.680 RESID 24 (P): CB 33.201 33.201 31.889 1.312 RESID 25 (S): N 120.709 120.709 120.635 0.074 RESID 25 (S): HA 4.728 4.728 4.471 0.257 RESID 25 (S): CA 55.570 55.570 56.676 -1.106 RESID 25 (S): CB 62.287 62.287 62.576 -0.289 RESID 25 (S): H 8.842 8.842 8.121 0.721 RESID 26 (P): HA 4.325 4.325 4.247 0.078 RESID 26 (P): CA 64.750 64.750 65.376 -0.626 RESID 26 (P): CB 30.837 30.837 31.934 -1.097 RESID 27 (Q): N 117.621 117.621 117.482 0.139 RESID 27 (Q): HA 4.146 4.146 4.180 -0.034 RESID 27 (Q): CA 58.985 58.985 58.869 0.116 RESID 27 (Q): CB 26.697 26.697 28.089 -1.392 RESID 27 (Q): H 8.622 8.622 8.926 -0.304 RESID 28 (C): N 119.880 119.880 119.314 0.566 RESID 28 (C): HA 4.381 4.381 4.237 0.144 RESID 28 (C): CA 58.300 58.300 61.640 -3.340 RESID 28 (C): CB 36.572 36.572 25.624 10.948 RESID 28 (C): H 8.107 8.107 8.141 -0.034 RESID 29 (C): N 116.049 116.049 120.435 -4.386 RESID 29 (C): HA 4.676 4.676 4.049 0.627 RESID 29 (C): CA 54.207 54.207 64.750 -10.543 RESID 29 (C): CB 32.154 32.154 26.196 5.958 RESID 29 (C): H 8.279 8.279 7.925 0.354 RESID 30 (G): N 108.311 108.311 107.693 0.618 RESID 30 (G): CA 46.450 46.450 47.479 -1.029 RESID 30 (G): H 8.790 8.790 8.002 0.788 RESID 31 (G): N 112.061 112.061 109.725 2.336 RESID 31 (G): CA 46.754 46.754 46.273 0.481 RESID 31 (G): H 7.968 7.968 7.669 0.299 RESID 32 (V): N 121.447 121.447 123.220 -1.773 RESID 32 (V): HA 3.567 3.567 3.451 0.116 RESID 32 (V): CA 65.906 65.906 66.644 -0.738 RESID 32 (V): CB 30.984 30.984 31.630 -0.646 RESID 32 (V): H 8.129 8.129 8.210 -0.081 RESID 33 (K): N 117.852 117.852 118.489 -0.637 RESID 33 (K): HA 3.867 3.867 3.983 -0.116 RESID 33 (K): CA 59.856 59.856 59.699 0.157 RESID 33 (K): CB 31.515 31.515 32.160 -0.645 RESID 33 (K): H 8.300 8.300 8.054 0.246 RESID 34 (K): N 120.312 120.312 120.351 -0.039 RESID 34 (K): HA 4.012 4.012 4.151 -0.139 RESID 34 (K): CA 58.962 58.962 58.662 0.300 RESID 34 (K): CB 32.139 32.139 32.036 0.103 RESID 34 (K): H 7.940 7.940 7.212 0.728 RESID 35 (L): N 121.249 121.249 121.424 -0.175 RESID 35 (L): HA 4.135 4.135 4.028 0.107 RESID 35 (L): CA 57.427 57.427 58.062 -0.636 RESID 35 (L): CB 40.642 40.642 42.083 -1.441 RESID 35 (L): H 7.904 7.904 7.723 0.181 RESID 36 (L): N 117.131 117.131 116.874 0.257 RESID 36 (L): HA 4.120 4.120 3.990 0.130 RESID 36 (L): CA 56.215 56.215 57.543 -1.328 RESID 36 (L): CB 40.640 40.640 42.056 -1.416 RESID 36 (L): H 7.889 7.889 7.613 0.276 RESID 37 (A): N 120.483 120.483 120.563 -0.080 RESID 37 (A): HA 4.214 4.214 4.177 0.037 RESID 37 (A): CA 53.148 53.148 54.274 -1.126 RESID 37 (A): CB 17.492 17.492 18.619 -1.127 RESID 37 (A): H 7.970 7.970 7.509 0.461 RESID 38 (A): N 118.293 118.293 119.474 -1.181 RESID 38 (A): HA 4.276 4.276 4.261 0.015 RESID 38 (A): CA 52.154 52.154 53.115 -0.961 RESID 38 (A): CB 18.077 18.077 19.201 -1.124 RESID 38 (A): H 7.363 7.363 7.790 -0.427 RESID 39 (A): N 121.254 121.254 119.532 1.722 RESID 39 (A): HA 4.518 4.518 4.559 -0.041 RESID 39 (A): CA 49.935 49.935 51.020 -1.085 RESID 39 (A): CB 16.949 16.949 18.717 -1.768 RESID 39 (A): H 7.395 7.395 7.247 0.148 RESID 40 (N): N 119.862 119.862 119.879 -0.017 RESID 40 (N): HA 4.940 4.940 4.627 0.313 RESID 40 (N): CA 53.048 53.048 54.557 -1.509 RESID 40 (N): CB 39.671 39.671 39.371 0.300 RESID 40 (N): H 8.763 8.763 8.719 0.044 RESID 41 (T): N 108.589 108.589 110.401 -1.812 RESID 41 (T): HA 4.703 4.703 4.515 0.188 RESID 41 (T): CA 58.955 58.955 60.703 -1.748 RESID 41 (T): CB 71.590 71.590 70.530 1.060 RESID 41 (T): H 7.694 7.694 7.556 0.138 RESID 42 (T): N 119.270 119.270 115.736 3.534 RESID 42 (T): HA 3.971 3.971 4.384 -0.413 RESID 42 (T): CA 68.368 68.368 67.701 0.667 RESID 42 (T): CB 65.706 65.706 67.709 -2.003 RESID 42 (T): H 9.330 9.330 8.328 1.002 RESID 43 (P): HA 4.405 4.405 4.094 0.311 RESID 43 (P): CA 65.149 65.149 66.299 -1.150 RESID 43 (P): CB 30.185 30.185 31.391 -1.206 RESID 44 (D): N 117.439 117.439 116.787 0.652 RESID 44 (D): HA 4.615 4.615 4.418 0.197 RESID 44 (D): CA 56.507 56.507 57.128 -0.621 RESID 44 (D): CB 39.964 39.964 40.205 -0.241 RESID 44 (D): H 7.353 7.353 7.727 -0.374 RESID 45 (R): N 122.345 122.345 119.231 3.114 RESID 45 (R): HA 3.831 3.831 3.994 -0.163 RESID 45 (R): CA 59.464 59.464 59.297 0.168 RESID 45 (R): CB 28.530 28.530 30.057 -1.527 RESID 45 (R): H 8.466 8.466 7.539 0.927 RESID 46 (Q): N 120.475 120.475 119.123 1.352 RESID 46 (Q): HA 3.764 3.764 4.014 -0.250 RESID 46 (Q): CA 58.848 58.848 59.057 -0.209 RESID 46 (Q): CB 27.261 27.261 28.660 -1.399 RESID 46 (Q): H 8.214 8.214 8.204 0.010 RESID 47 (A): N 122.392 122.392 122.294 0.098 RESID 47 (A): HA 4.272 4.272 3.879 0.393 RESID 47 (A): CA 54.427 54.427 55.187 -0.760 RESID 47 (A): CB 17.337 17.337 18.175 -0.838 RESID 47 (A): H 8.150 8.150 7.566 0.584 RESID 48 (A): N 121.429 121.429 120.379 1.050 RESID 48 (A): HA 3.790 3.790 3.856 -0.066 RESID 48 (A): CA 55.381 55.381 55.413 -0.032 RESID 48 (A): CB 16.262 16.262 18.302 -2.040 RESID 48 (A): H 8.633 8.633 7.692 0.941 RESID 49 (C): N 117.491 117.491 118.188 -0.697 RESID 49 (C): HA 4.120 4.120 4.026 0.094 RESID 49 (C): CA 59.720 59.720 63.032 -3.312 RESID 49 (C): CB 35.772 35.772 25.117 10.655 RESID 49 (C): H 7.645 7.645 7.961 -0.316 RESID 50 (N): N 120.998 120.998 117.345 3.653 RESID 50 (N): HA 4.485 4.485 4.427 0.058 RESID 50 (N): CA 56.093 56.093 56.274 -0.181 RESID 50 (N): CB 38.101 38.101 37.388 0.713 RESID 50 (N): H 8.265 8.265 8.442 -0.177 RESID 51 (C): N 119.531 119.531 118.914 0.617 RESID 51 (C): HA 4.595 4.595 4.295 0.300 RESID 51 (C): CA 55.630 55.630 61.673 -6.043 RESID 51 (C): CB 35.660 35.660 26.329 9.331 RESID 51 (C): H 8.752 8.752 7.767 0.985 RESID 52 (L): N 123.746 123.746 121.818 1.928 RESID 52 (L): HA 4.016 4.016 3.889 0.127 RESID 52 (L): CA 57.636 57.636 58.294 -0.658 RESID 52 (L): CB 41.128 41.128 41.844 -0.716 RESID 52 (L): H 8.576 8.576 8.506 0.070 RESID 53 (K): N 121.121 121.121 119.223 1.898 RESID 53 (K): HA 4.044 4.044 3.855 0.189 RESID 53 (K): CA 58.965 58.965 60.094 -1.129 RESID 53 (K): CB 32.663 32.663 32.249 0.413 RESID 53 (K): H 8.398 8.398 8.631 -0.233 RESID 54 (S): N 114.194 114.194 113.130 1.064 RESID 54 (S): HA 4.257 4.257 4.297 -0.040 RESID 54 (S): CA 60.520 60.520 60.586 -0.066 RESID 54 (S): CB 62.229 62.229 63.138 -0.909 RESID 54 (S): H 7.972 7.972 7.688 0.284 RESID 55 (A): N 124.997 124.997 124.165 0.832 RESID 55 (A): HA 4.138 4.138 4.138 -0.000 RESID 55 (A): CA 54.118 54.118 54.553 -0.435 RESID 55 (A): CB 16.630 16.630 18.588 -1.958 RESID 55 (A): H 8.317 8.317 7.142 1.175 RESID 56 (A): N 119.526 119.526 120.401 -0.875 RESID 56 (A): HA 3.909 3.909 4.108 -0.199 RESID 56 (A): CA 54.220 54.220 54.008 0.212 RESID 56 (A): CB 16.183 16.183 18.394 -2.211 RESID 56 (A): H 8.419 8.419 8.730 -0.311 RESID 57 (G): N 102.346 102.346 106.155 -3.809 RESID 57 (G): CA 45.331 45.331 46.269 -0.938 RESID 57 (G): H 7.766 7.766 7.887 -0.121 RESID 58 (S): N 114.542 114.542 114.514 0.028 RESID 58 (S): HA 4.570 4.570 4.440 0.130 RESID 58 (S): CA 58.053 58.053 57.975 0.078 RESID 58 (S): CB 63.586 63.586 63.782 -0.196 RESID 58 (S): H 7.644 7.644 7.586 0.058 RESID 59 (I): N 123.033 123.033 125.092 -2.059 RESID 59 (I): HA 4.135 4.135 4.078 0.057 RESID 59 (I): CA 60.213 60.213 61.060 -0.847 RESID 59 (I): CB 37.490 37.490 37.703 -0.213 RESID 59 (I): H 7.217 7.217 7.745 -0.528 RESID 60 (T): N 123.206 123.206 123.035 0.171 RESID 60 (T): HA 4.042 4.042 4.298 -0.256 RESID 60 (T): CA 64.017 64.017 62.958 1.059 RESID 60 (T): CB 68.029 68.029 69.205 -1.176 RESID 60 (T): H 8.316 8.316 8.498 -0.181 RESID 61 (K): N 120.529 120.529 123.112 -2.583 RESID 61 (K): HA 4.245 4.245 4.018 0.227 RESID 61 (K): CA 54.976 54.976 56.846 -1.870 RESID 61 (K): CB 29.834 29.834 30.716 -0.882 RESID 61 (K): H 8.363 8.363 8.718 -0.355 RESID 62 (L): N 120.294 120.294 120.935 -0.641 RESID 62 (L): HA 3.851 3.851 4.085 -0.234 RESID 62 (L): CA 55.417 55.417 55.745 -0.328 RESID 62 (L): CB 41.890 41.890 42.761 -0.871 RESID 62 (L): H 7.281 7.281 7.934 -0.653 RESID 63 (N): N 127.060 127.060 125.188 1.872 RESID 63 (N): HA 4.911 4.911 4.932 -0.021 RESID 63 (N): CA 51.736 51.736 51.899 -0.163 RESID 63 (N): CB 37.757 37.757 39.361 -1.603 RESID 63 (N): H 9.140 9.140 8.604 0.536 RESID 64 (T): N 120.092 120.092 120.929 -0.837 RESID 64 (T): HA 3.858 3.858 3.965 -0.107 RESID 64 (T): CA 64.785 64.785 65.472 -0.687 RESID 64 (T): CB 67.348 67.348 68.518 -1.170 RESID 64 (T): H 8.591 8.591 8.691 -0.100 RESID 65 (N): N 122.671 122.671 120.194 2.477 RESID 65 (N): HA 4.528 4.528 4.490 0.038 RESID 65 (N): CA 55.665 55.665 56.114 -0.449 RESID 65 (N): CB 36.803 36.803 37.999 -1.196 RESID 65 (N): H 8.214 8.214 8.100 0.114 RESID 66 (N): N 123.244 123.244 118.740 4.504 RESID 66 (N): HA 4.363 4.363 4.362 0.001 RESID 66 (N): CA 54.303 54.303 55.371 -1.068 RESID 66 (N): CB 34.749 34.749 37.787 -3.038 RESID 66 (N): H 8.554 8.554 7.692 0.862 RESID 67 (A): N 122.056 122.056 122.480 -0.424 RESID 67 (A): HA 3.915 3.915 4.034 -0.119 RESID 67 (A): CA 55.051 55.051 54.507 0.544 RESID 67 (A): CB 16.949 16.949 18.551 -1.602 RESID 67 (A): H 8.247 8.247 8.354 -0.107 RESID 68 (A): N 117.452 117.452 119.640 -2.188 RESID 68 (A): HA 4.289 4.289 4.081 0.208 RESID 68 (A): CA 53.535 53.535 53.953 -0.417 RESID 68 (A): CB 17.509 17.509 19.390 -1.881 RESID 68 (A): H 7.729 7.729 7.961 -0.232 RESID 69 (A): N 118.674 118.674 122.377 -3.703 RESID 69 (A): HA 4.367 4.367 4.209 0.158 RESID 69 (A): CA 52.213 52.213 54.611 -2.398 RESID 69 (A): CB 18.770 18.770 18.340 0.430 RESID 69 (A): H 7.793 7.793 7.575 0.218 RESID 70 (L): N 117.440 117.440 121.063 -3.623 RESID 70 (L): HA 4.200 4.200 4.313 -0.113 RESID 70 (L): CA 60.036 60.036 60.035 0.000 RESID 70 (L): CB 38.800 38.800 39.657 -0.857 RESID 70 (L): H 7.622 7.622 7.870 -0.248 RESID 71 (P): HA 3.903 3.903 4.381 -0.478 RESID 71 (P): CA 66.495 66.495 65.579 0.916 RESID 71 (P): CB 29.877 29.877 31.124 -1.247 RESID 72 (G): N 106.133 106.133 107.176 -1.043 RESID 72 (G): CA 46.421 46.421 46.826 -0.405 RESID 72 (G): H 8.435 8.435 7.999 0.436 RESID 73 (K): N 121.515 121.515 120.074 1.441 RESID 73 (K): HA 4.197 4.197 4.272 -0.075 RESID 73 (K): CA 57.499 57.499 58.397 -0.898 RESID 73 (K): CB 31.999 31.999 32.839 -0.840 RESID 73 (K): H 8.409 8.409 8.058 0.351 RESID 74 (C): N 114.783 114.783 116.672 -1.889 RESID 74 (C): HA 4.949 4.949 4.660 0.289 RESID 74 (C): CA 51.661 51.661 59.437 -7.776 RESID 74 (C): CB 34.763 34.763 26.976 7.787 RESID 74 (C): H 7.848 7.848 7.786 0.062 RESID 75 (G): N 109.635 109.635 108.133 1.502 RESID 75 (G): CA 45.896 45.896 45.748 0.148 RESID 75 (G): H 7.958 7.958 7.864 0.094 RESID 76 (V): N 115.877 115.877 119.683 -3.806 RESID 76 (V): HA 4.457 4.457 4.422 0.035 RESID 76 (V): CA 58.986 58.986 60.962 -1.976 RESID 76 (V): CB 33.598 33.598 32.687 0.911 RESID 76 (V): H 8.156 8.156 8.061 0.095 RESID 77 (N): N 121.422 121.422 125.010 -3.588 RESID 77 (N): HA 4.829 4.829 4.869 -0.040 RESID 77 (N): CA 51.789 51.789 52.045 -0.256 RESID 77 (N): CB 39.118 39.118 40.705 -1.587 RESID 77 (N): H 8.398 8.398 7.776 0.622 RESID 78 (I): N 119.375 119.375 114.888 4.487 RESID 78 (I): HA 4.640 4.640 4.661 -0.021 RESID 78 (I): CA 57.185 57.185 57.751 -0.566 RESID 78 (I): CB 39.656 39.656 37.832 1.824 RESID 78 (I): H 8.022 8.022 8.453 -0.431 RESID 79 (P): HA 4.601 4.601 4.420 0.181 RESID 79 (P): CA 62.877 62.877 64.533 -1.656 RESID 79 (P): CB 29.833 29.833 32.207 -2.374 RESID 80 (Y): N 115.555 115.555 118.301 -2.746 RESID 80 (Y): HA 4.782 4.782 4.640 0.142 RESID 80 (Y): CA 54.030 54.030 55.635 -1.605 RESID 80 (Y): CB 39.347 39.347 41.588 -2.241 RESID 80 (Y): H 6.743 6.743 7.605 -0.862 RESID 81 (K): N 117.339 117.339 120.001 -2.662 RESID 81 (K): HA 4.502 4.502 4.336 0.166 RESID 81 (K): CA 53.866 53.866 55.994 -2.128 RESID 81 (K): CB 33.442 33.442 33.587 -0.145 RESID 81 (K): H 8.334 8.334 8.371 -0.037 RESID 82 (I): N 126.103 126.103 122.262 3.841 RESID 82 (I): HA 3.972 3.972 4.268 -0.296 RESID 82 (I): CA 61.457 61.457 61.014 0.443 RESID 82 (I): CB 35.692 35.692 36.837 -1.145 RESID 82 (I): H 9.201 9.201 8.450 0.751 RESID 83 (S): N 119.780 119.780 121.799 -2.019 RESID 83 (S): HA 4.570 4.570 4.776 -0.206 RESID 83 (S): CA 55.560 55.560 57.788 -2.228 RESID 83 (S): CB 63.852 63.852 65.146 -1.294 RESID 83 (S): H 7.421 7.421 7.886 -0.465 RESID 84 (T): N 113.742 113.742 110.560 3.182 RESID 84 (T): HA 4.240 4.240 4.448 -0.208 RESID 84 (T): CA 63.400 63.400 63.887 -0.487 RESID 84 (T): CB 67.971 67.971 68.621 -0.650 RESID 84 (T): H 8.703 8.703 8.534 0.169 RESID 85 (T): N 108.994 108.994 114.223 -5.229 RESID 85 (T): HA 4.441 4.441 4.590 -0.149 RESID 85 (T): CA 60.606 60.606 60.908 -0.302 RESID 85 (T): CB 68.446 68.446 69.414 -0.968 RESID 85 (T): H 8.034 8.034 7.616 0.418 RESID 86 (T): N 120.666 120.666 119.779 0.887 RESID 86 (T): HA 3.869 3.869 4.479 -0.610 RESID 86 (T): CA 63.395 63.395 62.419 0.976 RESID 86 (T): CB 69.597 69.597 70.243 -0.646 RESID 86 (T): H 7.094 7.094 7.473 -0.379 RESID 87 (N): N 124.625 124.625 124.072 0.553 RESID 87 (N): HA 4.864 4.864 4.904 -0.040 RESID 87 (N): CA 50.689 50.689 51.879 -1.190 RESID 87 (N): CB 37.072 37.072 39.472 -2.400 RESID 87 (N): H 8.758 8.758 8.864 -0.106 RESID 88 (C): N 123.141 123.141 123.184 -0.043 RESID 88 (C): HA 4.283 4.283 3.763 0.520 RESID 88 (C): CA 55.921 55.921 59.713 -3.792 RESID 88 (C): CB 38.389 38.389 26.144 12.245 RESID 88 (C): H 8.787 8.787 8.933 -0.146 RESID 89 (N): N 115.215 115.215 118.350 -3.135 RESID 89 (N): HA 4.640 4.640 4.522 0.118 RESID 89 (N): CA 54.137 54.137 54.737 -0.600 RESID 89 (N): CB 37.733 37.733 38.655 -0.922 RESID 89 (N): H 8.354 8.354 7.869 0.485 RESID 90 (T): N 107.951 107.951 111.714 -3.763 RESID 90 (T): HA 4.436 4.436 4.361 0.075 RESID 90 (T): CA 60.400 60.400 61.276 -0.876 RESID 90 (T): CB 68.312 68.312 68.918 -0.607 RESID 90 (T): H 7.426 7.426 7.431 -0.005 RESID 91 (V): N 122.911 122.911 124.052 -1.141 RESID 91 (V): HA 3.757 3.757 3.972 -0.215 RESID 91 (V): CA 61.847 61.847 63.457 -1.610 RESID 91 (V): CB 31.984 31.984 31.969 0.015 RESID 91 (V): H 6.937 6.937 7.194 -0.257 RESID 92 (K): N 126.987 126.987 127.441 -0.454 RESID 92 (K): HA 4.381 4.381 4.441 -0.060 RESID 92 (K): CA 54.742 54.742 55.764 -1.022 RESID 92 (K): CB 31.422 31.422 32.859 -1.437 RESID 92 (K): H 8.204 8.204 8.457 -0.253 N HA C CA CB H RESID 3 (S): -3.061 0.317 ----- -4.247 -0.393 -0.584 RESID 4 (C): 5.995 0.092 ----- -5.026 4.035 0.858 RESID 5 (G): 0.752 ----- ----- -1.721 ----- -0.118 RESID 6 (A): 3.644 0.166 ----- -0.030 -0.967 -0.447 RESID 7 (V): -0.855 -0.018 ----- -0.120 -0.920 0.281 RESID 8 (T): -1.934 -0.283 ----- -0.095 0.019 -0.137 RESID 9 (S): 0.680 0.070 ----- -0.295 -0.986 0.306 RESID 10 (D): 2.970 -0.096 ----- -0.128 -2.788 0.474 RESID 11 (L): -5.825 0.282 ----- -3.966 0.097 0.109 RESID 12 (S): 3.113 0.105 ----- -0.451 -0.474 -0.063 RESID 13 (P): ----- 0.346 ----- -0.365 -0.918 ----- RESID 14 (C): -3.278 0.376 ----- -7.778 14.891 1.198 RESID 15 (L): 0.156 0.125 ----- 0.642 -1.306 -0.368 RESID 16 (T): -0.402 -0.014 ----- -1.391 -1.060 0.929 RESID 17 (Y): 1.321 -0.043 ----- -0.961 0.612 -0.585 RESID 18 (L): 1.714 -0.114 ----- -0.048 -0.872 0.415 RESID 19 (T): -1.130 0.447 ----- -2.334 -1.169 -0.284 RESID 20 (G): -3.399 ----- ----- -0.261 ----- 0.174 RESID 21 (G): 0.825 ----- ----- 0.511 ----- 0.395 RESID 22 (P): ----- 0.122 ----- -1.500 -0.540 ----- RESID 23 (G): -1.785 ----- ----- -1.254 ----- 0.441 RESID 24 (P): ----- 0.630 ----- -1.680 1.312 ----- RESID 25 (S): 0.074 0.257 ----- -1.106 -0.289 0.721 RESID 26 (P): ----- 0.078 ----- -0.626 -1.097 ----- RESID 27 (Q): 0.139 -0.034 ----- 0.116 -1.392 -0.304 RESID 28 (C): 0.566 0.144 ----- -3.340 10.948 -0.034 RESID 29 (C): -4.386 0.627 ----- -10.543 5.958 0.354 RESID 30 (G): 0.618 ----- ----- -1.029 ----- 0.788 RESID 31 (G): 2.336 ----- ----- 0.481 ----- 0.299 RESID 32 (V): -1.773 0.116 ----- -0.738 -0.646 -0.081 RESID 33 (K): -0.637 -0.116 ----- 0.157 -0.645 0.246 RESID 34 (K): -0.039 -0.139 ----- 0.300 0.103 0.728 RESID 35 (L): -0.175 0.107 ----- -0.636 -1.441 0.181 RESID 36 (L): 0.257 0.130 ----- -1.328 -1.416 0.276 RESID 37 (A): -0.080 0.037 ----- -1.126 -1.127 0.461 RESID 38 (A): -1.181 0.015 ----- -0.961 -1.124 -0.427 RESID 39 (A): 1.722 -0.041 ----- -1.085 -1.768 0.148 RESID 40 (N): -0.017 0.313 ----- -1.509 0.300 0.044 RESID 41 (T): -1.812 0.188 ----- -1.748 1.060 0.138 RESID 42 (T): 3.534 -0.413 ----- 0.667 -2.003 1.002 RESID 43 (P): ----- 0.311 ----- -1.150 -1.206 ----- RESID 44 (D): 0.652 0.197 ----- -0.621 -0.241 -0.374 RESID 45 (R): 3.114 -0.163 ----- 0.168 -1.527 0.927 RESID 46 (Q): 1.352 -0.250 ----- -0.209 -1.399 0.010 RESID 47 (A): 0.098 0.393 ----- -0.760 -0.838 0.584 RESID 48 (A): 1.050 -0.066 ----- -0.032 -2.040 0.941 RESID 49 (C): -0.697 0.094 ----- -3.312 10.655 -0.316 RESID 50 (N): 3.653 0.058 ----- -0.181 0.713 -0.177 RESID 51 (C): 0.617 0.300 ----- -6.043 9.331 0.985 RESID 52 (L): 1.928 0.127 ----- -0.658 -0.716 0.070 RESID 53 (K): 1.898 0.189 ----- -1.129 0.413 -0.233 RESID 54 (S): 1.064 -0.040 ----- -0.066 -0.909 0.284 RESID 55 (A): 0.832 -0.000 ----- -0.435 -1.958 1.175 RESID 56 (A): -0.875 -0.199 ----- 0.212 -2.211 -0.311 RESID 57 (G): -3.809 ----- ----- -0.938 ----- -0.121 RESID 58 (S): 0.028 0.130 ----- 0.078 -0.196 0.058 RESID 59 (I): -2.059 0.057 ----- -0.847 -0.213 -0.528 RESID 60 (T): 0.171 -0.256 ----- 1.059 -1.176 -0.181 RESID 61 (K): -2.583 0.227 ----- -1.870 -0.882 -0.355 RESID 62 (L): -0.641 -0.234 ----- -0.328 -0.871 -0.653 RESID 63 (N): 1.872 -0.021 ----- -0.163 -1.603 0.536 RESID 64 (T): -0.837 -0.107 ----- -0.687 -1.170 -0.100 RESID 65 (N): 2.477 0.038 ----- -0.449 -1.196 0.114 RESID 66 (N): 4.504 0.001 ----- -1.068 -3.038 0.862 RESID 67 (A): -0.424 -0.119 ----- 0.544 -1.602 -0.107 RESID 68 (A): -2.188 0.208 ----- -0.417 -1.881 -0.232 RESID 69 (A): -3.703 0.158 ----- -2.398 0.430 0.218 RESID 70 (L): -3.623 -0.113 ----- 0.000 -0.857 -0.248 RESID 71 (P): ----- -0.478 ----- 0.916 -1.247 ----- RESID 72 (G): -1.043 ----- ----- -0.405 ----- 0.436 RESID 73 (K): 1.441 -0.075 ----- -0.898 -0.840 0.351 RESID 74 (C): -1.889 0.289 ----- -7.776 7.787 0.062 RESID 75 (G): 1.502 ----- ----- 0.148 ----- 0.094 RESID 76 (V): -3.806 0.035 ----- -1.976 0.911 0.095 RESID 77 (N): -3.588 -0.040 ----- -0.256 -1.587 0.622 RESID 78 (I): 4.487 -0.021 ----- -0.566 1.824 -0.431 RESID 79 (P): ----- 0.181 ----- -1.656 -2.374 ----- RESID 80 (Y): -2.746 0.142 ----- -1.605 -2.241 -0.862 RESID 81 (K): -2.662 0.166 ----- -2.128 -0.145 -0.037 RESID 82 (I): 3.841 -0.296 ----- 0.443 -1.145 0.751 RESID 83 (S): -2.019 -0.206 ----- -2.228 -1.294 -0.465 RESID 84 (T): 3.182 -0.208 ----- -0.487 -0.650 0.169 RESID 85 (T): -5.229 -0.149 ----- -0.302 -0.968 0.418 RESID 86 (T): 0.887 -0.610 ----- 0.976 -0.646 -0.379 RESID 87 (N): 0.553 -0.040 ----- -1.190 -2.400 -0.106 RESID 88 (C): -0.043 0.520 ----- -3.792 12.245 -0.146 RESID 89 (N): -3.135 0.118 ----- -0.600 -0.922 0.485 RESID 90 (T): -3.763 0.075 ----- -0.876 -0.607 -0.005 RESID 91 (V): -1.141 -0.215 ----- -1.610 0.015 -0.257 RESID 92 (K): -0.454 -0.060 ----- -1.022 -1.437 -0.253 DATA CS_STAT_INFO N RMS: 2.385 ppm Count: 84 Average Difference: 0.162 +/- 2.394 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 100 Average Difference: -0.077 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.235 ppm Count: 91 Average Difference: 1.189 +/- 1.903 ppm DATA CS_STAT_INFO CB RMS: 3.354 ppm Count: 82 Average Difference: -0.153 +/- 3.371 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 84 Average Difference: -0.130 +/- 0.460 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.405 -2.361 RESID 2 (I): HA 4.322 4.322 4.108 0.214 RESID 2 (I): CA 58.816 58.816 61.810 -2.994 RESID 2 (I): CB 38.202 38.202 37.740 0.462 RESID 2 (I): H 8.570 8.570 8.560 0.010 RESID 3 (S): N 120.308 120.308 123.377 -3.069 RESID 3 (S): HA 4.785 4.785 4.473 0.312 RESID 3 (S): CA 55.188 55.188 59.542 -4.354 RESID 3 (S): CB 63.880 63.880 64.293 -0.413 RESID 3 (S): H 8.335 8.335 8.931 -0.596 RESID 4 (C): N 122.758 122.758 116.679 6.079 RESID 4 (C): HA 4.629 4.629 4.608 0.021 RESID 4 (C): CA 54.637 54.637 59.498 -4.861 RESID 4 (C): CB 32.296 32.296 28.031 4.265 RESID 4 (C): H 9.388 9.388 8.461 0.927 RESID 5 (G): N 110.873 110.873 109.978 0.895 RESID 5 (G): CA 46.355 46.355 48.038 -1.683 RESID 5 (G): H 8.836 8.836 8.965 -0.129 RESID 6 (A): N 125.059 125.059 121.970 3.089 RESID 6 (A): HA 4.266 4.266 4.143 0.123 RESID 6 (A): CA 53.833 53.833 53.638 0.195 RESID 6 (A): CB 17.580 17.580 18.620 -1.040 RESID 6 (A): H 7.591 7.591 8.047 -0.456 RESID 7 (V): N 117.520 117.520 118.419 -0.899 RESID 7 (V): HA 3.756 3.756 3.742 0.014 RESID 7 (V): CA 65.367 65.367 65.859 -0.492 RESID 7 (V): CB 30.893 30.893 32.070 -1.177 RESID 7 (V): H 7.614 7.614 7.280 0.334 RESID 8 (T): N 113.545 113.545 115.925 -2.380 RESID 8 (T): HA 3.742 3.742 4.001 -0.259 RESID 8 (T): CA 65.911 65.911 66.731 -0.820 RESID 8 (T): CB 67.643 67.643 68.206 -0.563 RESID 8 (T): H 8.337 8.337 8.401 -0.064 RESID 9 (S): N 116.994 116.994 117.140 -0.146 RESID 9 (S): HA 4.302 4.302 4.243 0.059 RESID 9 (S): CA 61.027 61.027 61.261 -0.234 RESID 9 (S): CB 62.046 62.046 63.092 -1.046 RESID 9 (S): H 7.902 7.902 7.598 0.304 RESID 10 (D): N 122.236 122.236 120.015 2.221 RESID 10 (D): HA 4.496 4.496 4.608 -0.112 RESID 10 (D): CA 55.883 55.883 55.885 -0.002 RESID 10 (D): CB 38.121 38.121 40.709 -2.588 RESID 10 (D): H 8.357 8.357 7.802 0.555 RESID 11 (L): N 114.751 114.751 121.325 -6.574 RESID 11 (L): HA 4.310 4.310 4.009 0.301 RESID 11 (L): CA 53.691 53.691 57.562 -3.871 RESID 11 (L): CB 41.925 41.925 41.871 0.054 RESID 11 (L): H 7.721 7.721 7.467 0.254 RESID 12 (S): N 118.323 118.323 115.018 3.305 RESID 12 (S): HA 4.367 4.367 4.257 0.110 RESID 12 (S): CA 63.064 63.064 63.949 -0.885 RESID 12 (S): CB 61.381 61.381 61.763 -0.382 RESID 12 (S): H 7.808 7.808 7.798 0.010 RESID 13 (P): HA 4.774 4.774 4.406 0.368 RESID 13 (P): CA 64.150 64.150 64.858 -0.708 RESID 13 (P): CB 30.582 30.582 31.502 -0.919 RESID 14 (C): N 113.894 113.894 116.959 -3.065 RESID 14 (C): HA 4.901 4.901 4.505 0.396 RESID 14 (C): CA 53.613 53.613 61.642 -8.029 RESID 14 (C): CB 41.164 41.164 25.983 15.181 RESID 14 (C): H 8.800 8.800 7.663 1.137 RESID 15 (L): N 122.998 122.998 122.919 0.079 RESID 15 (L): HA 3.948 3.948 3.856 0.092 RESID 15 (L): CA 59.269 59.269 58.556 0.713 RESID 15 (L): CB 40.337 40.337 41.643 -1.306 RESID 15 (L): H 8.037 8.037 8.355 -0.318 RESID 16 (T): N 112.778 112.778 113.514 -0.736 RESID 16 (T): HA 3.923 3.923 3.968 -0.045 RESID 16 (T): CA 65.499 65.499 66.776 -1.277 RESID 16 (T): CB 67.771 67.771 68.701 -0.930 RESID 16 (T): H 8.575 8.575 7.657 0.918 RESID 17 (Y): N 123.047 123.047 121.875 1.172 RESID 17 (Y): HA 4.440 4.440 4.486 -0.046 RESID 17 (Y): CA 58.730 58.730 59.543 -0.813 RESID 17 (Y): CB 38.669 38.669 38.349 0.320 RESID 17 (Y): H 7.441 7.441 7.832 -0.391 RESID 18 (L): N 120.016 120.016 118.641 1.375 RESID 18 (L): HA 3.846 3.846 3.971 -0.125 RESID 18 (L): CA 56.594 56.594 56.715 -0.121 RESID 18 (L): CB 40.792 40.792 41.676 -0.884 RESID 18 (L): H 8.878 8.878 8.403 0.475 RESID 19 (T): N 105.866 105.866 107.678 -1.812 RESID 19 (T): HA 4.776 4.776 4.358 0.418 RESID 19 (T): CA 60.526 60.526 62.153 -1.627 RESID 19 (T): CB 68.447 68.447 69.174 -0.727 RESID 19 (T): H 7.593 7.593 7.936 -0.343 RESID 20 (G): N 107.211 107.211 109.835 -2.624 RESID 20 (G): CA 44.570 44.570 44.967 -0.397 RESID 20 (G): H 7.718 7.718 7.584 0.134 RESID 21 (G): N 110.612 110.612 110.499 0.113 RESID 21 (G): CA 43.706 43.706 43.598 0.108 RESID 21 (G): H 8.399 8.399 8.007 0.392 RESID 22 (P): HA 4.640 4.640 4.490 0.150 RESID 22 (P): CA 62.058 62.058 63.548 -1.490 RESID 22 (P): CB 31.882 31.882 32.431 -0.548 RESID 23 (G): N 106.414 106.414 107.728 -1.314 RESID 23 (G): CA 42.986 42.986 44.225 -1.239 RESID 23 (G): H 8.292 8.292 7.794 0.498 RESID 24 (P): HA 4.051 4.051 3.516 0.535 RESID 24 (P): CA 60.514 60.514 62.188 -1.674 RESID 24 (P): CB 33.201 33.201 31.828 1.373 RESID 25 (S): N 120.709 120.709 120.305 0.404 RESID 25 (S): HA 4.728 4.728 4.505 0.223 RESID 25 (S): CA 55.570 55.570 56.481 -0.911 RESID 25 (S): CB 62.287 62.287 62.580 -0.293 RESID 25 (S): H 8.842 8.842 8.202 0.640 RESID 26 (P): HA 4.325 4.325 4.285 0.040 RESID 26 (P): CA 64.750 64.750 65.416 -0.666 RESID 26 (P): CB 30.837 30.837 31.890 -1.053 RESID 27 (Q): N 117.621 117.621 117.542 0.079 RESID 27 (Q): HA 4.146 4.146 4.194 -0.048 RESID 27 (Q): CA 58.985 58.985 59.165 -0.180 RESID 27 (Q): CB 26.697 26.697 27.991 -1.294 RESID 27 (Q): H 8.622 8.622 8.948 -0.326 RESID 28 (C): N 119.880 119.880 119.241 0.639 RESID 28 (C): HA 4.381 4.381 4.236 0.145 RESID 28 (C): CA 58.300 58.300 61.562 -3.262 RESID 28 (C): CB 36.572 36.572 25.619 10.953 RESID 28 (C): H 8.107 8.107 8.126 -0.019 RESID 29 (C): N 116.049 116.049 120.487 -4.438 RESID 29 (C): HA 4.676 4.676 4.046 0.630 RESID 29 (C): CA 54.207 54.207 64.758 -10.551 RESID 29 (C): CB 32.154 32.154 26.212 5.941 RESID 29 (C): H 8.279 8.279 7.937 0.342 RESID 30 (G): N 108.311 108.311 107.634 0.677 RESID 30 (G): CA 46.450 46.450 47.462 -1.012 RESID 30 (G): H 8.790 8.790 7.989 0.801 RESID 31 (G): N 112.061 112.061 109.381 2.680 RESID 31 (G): CA 46.754 46.754 46.517 0.238 RESID 31 (G): H 7.968 7.968 7.689 0.279 RESID 32 (V): N 121.447 121.447 123.020 -1.573 RESID 32 (V): HA 3.567 3.567 3.580 -0.013 RESID 32 (V): CA 65.906 65.906 66.290 -0.384 RESID 32 (V): CB 30.984 30.984 31.059 -0.075 RESID 32 (V): H 8.129 8.129 8.158 -0.029 RESID 33 (K): N 117.852 117.852 117.748 0.104 RESID 33 (K): HA 3.867 3.867 3.890 -0.023 RESID 33 (K): CA 59.856 59.856 59.925 -0.070 RESID 33 (K): CB 31.515 31.515 32.096 -0.581 RESID 33 (K): H 8.300 8.300 7.987 0.313 RESID 34 (K): N 120.312 120.312 120.364 -0.052 RESID 34 (K): HA 4.012 4.012 4.152 -0.140 RESID 34 (K): CA 58.962 58.962 58.549 0.413 RESID 34 (K): CB 32.139 32.139 32.023 0.116 RESID 34 (K): H 7.940 7.940 7.216 0.724 RESID 35 (L): N 121.249 121.249 121.273 -0.024 RESID 35 (L): HA 4.135 4.135 4.028 0.107 RESID 35 (L): CA 57.427 57.427 58.016 -0.589 RESID 35 (L): CB 40.642 40.642 42.062 -1.420 RESID 35 (L): H 7.904 7.904 7.684 0.220 RESID 36 (L): N 117.131 117.131 117.388 -0.257 RESID 36 (L): HA 4.120 4.120 4.043 0.077 RESID 36 (L): CA 56.215 56.215 57.417 -1.202 RESID 36 (L): CB 40.640 40.640 42.073 -1.433 RESID 36 (L): H 7.889 7.889 7.631 0.258 RESID 37 (A): N 120.483 120.483 119.505 0.978 RESID 37 (A): HA 4.214 4.214 4.136 0.078 RESID 37 (A): CA 53.148 53.148 53.660 -0.512 RESID 37 (A): CB 17.492 17.492 18.973 -1.481 RESID 37 (A): H 7.970 7.970 7.668 0.302 RESID 38 (A): N 118.293 118.293 119.859 -1.566 RESID 38 (A): HA 4.276 4.276 4.309 -0.033 RESID 38 (A): CA 52.154 52.154 52.772 -0.618 RESID 38 (A): CB 18.077 18.077 19.605 -1.528 RESID 38 (A): H 7.363 7.363 7.634 -0.271 RESID 39 (A): N 121.254 121.254 119.341 1.913 RESID 39 (A): HA 4.518 4.518 4.582 -0.064 RESID 39 (A): CA 49.935 49.935 51.312 -1.377 RESID 39 (A): CB 16.949 16.949 19.036 -2.087 RESID 39 (A): H 7.395 7.395 7.265 0.130 RESID 40 (N): N 119.862 119.862 120.318 -0.456 RESID 40 (N): HA 4.940 4.940 4.656 0.284 RESID 40 (N): CA 53.048 53.048 53.998 -0.950 RESID 40 (N): CB 39.671 39.671 39.778 -0.107 RESID 40 (N): H 8.763 8.763 8.769 -0.006 RESID 41 (T): N 108.589 108.589 111.505 -2.916 RESID 41 (T): HA 4.703 4.703 4.534 0.169 RESID 41 (T): CA 58.955 58.955 60.413 -1.458 RESID 41 (T): CB 71.590 71.590 70.933 0.657 RESID 41 (T): H 7.694 7.694 7.661 0.033 RESID 42 (T): N 119.270 119.270 115.436 3.834 RESID 42 (T): HA 3.971 3.971 4.585 -0.614 RESID 42 (T): CA 68.368 68.368 67.157 1.211 RESID 42 (T): CB 65.706 65.706 66.859 -1.153 RESID 42 (T): H 9.330 9.330 8.430 0.900 RESID 43 (P): HA 4.405 4.405 4.230 0.175 RESID 43 (P): CA 65.149 65.149 66.194 -1.045 RESID 43 (P): CB 30.185 30.185 31.467 -1.282 RESID 44 (D): N 117.439 117.439 116.974 0.465 RESID 44 (D): HA 4.615 4.615 4.437 0.178 RESID 44 (D): CA 56.507 56.507 57.165 -0.658 RESID 44 (D): CB 39.964 39.964 40.265 -0.301 RESID 44 (D): H 7.353 7.353 7.744 -0.391 RESID 45 (R): N 122.345 122.345 119.361 2.984 RESID 45 (R): HA 3.831 3.831 4.042 -0.211 RESID 45 (R): CA 59.464 59.464 59.412 0.052 RESID 45 (R): CB 28.530 28.530 30.216 -1.687 RESID 45 (R): H 8.466 8.466 7.599 0.867 RESID 46 (Q): N 120.475 120.475 119.205 1.270 RESID 46 (Q): HA 3.764 3.764 4.028 -0.264 RESID 46 (Q): CA 58.848 58.848 59.047 -0.200 RESID 46 (Q): CB 27.261 27.261 28.670 -1.409 RESID 46 (Q): H 8.214 8.214 8.238 -0.024 RESID 47 (A): N 122.392 122.392 122.280 0.112 RESID 47 (A): HA 4.272 4.272 3.888 0.384 RESID 47 (A): CA 54.427 54.427 55.203 -0.776 RESID 47 (A): CB 17.337 17.337 18.215 -0.878 RESID 47 (A): H 8.150 8.150 7.570 0.580 RESID 48 (A): N 121.429 121.429 120.432 0.997 RESID 48 (A): HA 3.790 3.790 3.891 -0.101 RESID 48 (A): CA 55.381 55.381 55.436 -0.055 RESID 48 (A): CB 16.262 16.262 18.365 -2.103 RESID 48 (A): H 8.633 8.633 7.721 0.912 RESID 49 (C): N 117.491 117.491 117.937 -0.446 RESID 49 (C): HA 4.120 4.120 4.077 0.043 RESID 49 (C): CA 59.720 59.720 62.995 -3.275 RESID 49 (C): CB 35.772 35.772 25.131 10.641 RESID 49 (C): H 7.645 7.645 8.079 -0.434 RESID 50 (N): N 120.998 120.998 117.628 3.370 RESID 50 (N): HA 4.485 4.485 4.474 0.011 RESID 50 (N): CA 56.093 56.093 56.260 -0.167 RESID 50 (N): CB 38.101 38.101 37.533 0.568 RESID 50 (N): H 8.265 8.265 8.242 0.023 RESID 51 (C): N 119.531 119.531 119.301 0.230 RESID 51 (C): HA 4.595 4.595 4.290 0.305 RESID 51 (C): CA 55.630 55.630 61.848 -6.218 RESID 51 (C): CB 35.660 35.660 26.404 9.255 RESID 51 (C): H 8.752 8.752 7.804 0.948 RESID 52 (L): N 123.746 123.746 121.507 2.239 RESID 52 (L): HA 4.016 4.016 3.927 0.089 RESID 52 (L): CA 57.636 57.636 58.301 -0.665 RESID 52 (L): CB 41.128 41.128 41.900 -0.772 RESID 52 (L): H 8.576 8.576 8.757 -0.181 RESID 53 (K): N 121.121 121.121 119.066 2.055 RESID 53 (K): HA 4.044 4.044 3.878 0.166 RESID 53 (K): CA 58.965 58.965 59.886 -0.921 RESID 53 (K): CB 32.663 32.663 32.111 0.552 RESID 53 (K): H 8.398 8.398 8.484 -0.086 RESID 54 (S): N 114.194 114.194 113.279 0.915 RESID 54 (S): HA 4.257 4.257 4.292 -0.035 RESID 54 (S): CA 60.520 60.520 60.647 -0.127 RESID 54 (S): CB 62.229 62.229 63.085 -0.856 RESID 54 (S): H 7.972 7.972 7.733 0.239 RESID 55 (A): N 124.997 124.997 123.358 1.639 RESID 55 (A): HA 4.138 4.138 4.209 -0.071 RESID 55 (A): CA 54.118 54.118 54.401 -0.283 RESID 55 (A): CB 16.630 16.630 18.646 -2.016 RESID 55 (A): H 8.317 8.317 7.137 1.180 RESID 56 (A): N 119.526 119.526 120.387 -0.861 RESID 56 (A): HA 3.909 3.909 4.115 -0.206 RESID 56 (A): CA 54.220 54.220 54.347 -0.127 RESID 56 (A): CB 16.183 16.183 18.308 -2.125 RESID 56 (A): H 8.419 8.419 8.755 -0.336 RESID 57 (G): N 102.346 102.346 105.321 -2.975 RESID 57 (G): CA 45.331 45.331 45.621 -0.290 RESID 57 (G): H 7.766 7.766 7.721 0.045 RESID 58 (S): N 114.542 114.542 114.791 -0.249 RESID 58 (S): HA 4.570 4.570 4.614 -0.044 RESID 58 (S): CA 58.053 58.053 56.965 1.089 RESID 58 (S): CB 63.586 63.586 63.781 -0.195 RESID 58 (S): H 7.644 7.644 7.705 -0.061 RESID 59 (I): N 123.033 123.033 123.434 -0.401 RESID 59 (I): HA 4.135 4.135 4.243 -0.108 RESID 59 (I): CA 60.213 60.213 59.364 0.849 RESID 59 (I): CB 37.490 37.490 37.180 0.310 RESID 59 (I): H 7.217 7.217 7.386 -0.169 RESID 60 (T): N 123.206 123.206 123.474 -0.268 RESID 60 (T): HA 4.042 4.042 4.180 -0.138 RESID 60 (T): CA 64.017 64.017 63.451 0.566 RESID 60 (T): CB 68.029 68.029 68.713 -0.684 RESID 60 (T): H 8.316 8.316 8.607 -0.291 RESID 61 (K): N 120.529 120.529 123.752 -3.223 RESID 61 (K): HA 4.245 4.245 3.969 0.276 RESID 61 (K): CA 54.976 54.976 56.780 -1.804 RESID 61 (K): CB 29.834 29.834 31.122 -1.288 RESID 61 (K): H 8.363 8.363 8.658 -0.295 RESID 62 (L): N 120.294 120.294 121.181 -0.887 RESID 62 (L): HA 3.851 3.851 4.077 -0.226 RESID 62 (L): CA 55.417 55.417 55.812 -0.395 RESID 62 (L): CB 41.890 41.890 42.745 -0.855 RESID 62 (L): H 7.281 7.281 7.889 -0.608 RESID 63 (N): N 127.060 127.060 124.618 2.442 RESID 63 (N): HA 4.911 4.911 4.918 -0.007 RESID 63 (N): CA 51.736 51.736 52.202 -0.466 RESID 63 (N): CB 37.757 37.757 39.474 -1.717 RESID 63 (N): H 9.140 9.140 8.583 0.557 RESID 64 (T): N 120.092 120.092 119.070 1.022 RESID 64 (T): HA 3.858 3.858 3.902 -0.044 RESID 64 (T): CA 64.785 64.785 66.255 -1.470 RESID 64 (T): CB 67.348 67.348 68.743 -1.395 RESID 64 (T): H 8.591 8.591 8.633 -0.042 RESID 65 (N): N 122.671 122.671 120.166 2.505 RESID 65 (N): HA 4.528 4.528 4.464 0.064 RESID 65 (N): CA 55.665 55.665 56.541 -0.876 RESID 65 (N): CB 36.803 36.803 38.369 -1.566 RESID 65 (N): H 8.214 8.214 8.096 0.118 RESID 66 (N): N 123.244 123.244 118.383 4.861 RESID 66 (N): HA 4.363 4.363 4.302 0.061 RESID 66 (N): CA 54.303 54.303 55.346 -1.043 RESID 66 (N): CB 34.749 34.749 37.734 -2.985 RESID 66 (N): H 8.554 8.554 7.632 0.922 RESID 67 (A): N 122.056 122.056 122.720 -0.664 RESID 67 (A): HA 3.915 3.915 4.016 -0.101 RESID 67 (A): CA 55.051 55.051 54.560 0.490 RESID 67 (A): CB 16.949 16.949 18.531 -1.582 RESID 67 (A): H 8.247 8.247 8.292 -0.045 RESID 68 (A): N 117.452 117.452 119.253 -1.801 RESID 68 (A): HA 4.289 4.289 4.311 -0.022 RESID 68 (A): CA 53.535 53.535 53.932 -0.397 RESID 68 (A): CB 17.509 17.509 19.188 -1.679 RESID 68 (A): H 7.729 7.729 7.975 -0.246 RESID 69 (A): N 118.674 118.674 122.401 -3.727 RESID 69 (A): HA 4.367 4.367 4.214 0.153 RESID 69 (A): CA 52.213 52.213 54.607 -2.394 RESID 69 (A): CB 18.770 18.770 18.356 0.414 RESID 69 (A): H 7.793 7.793 7.571 0.222 RESID 70 (L): N 117.440 117.440 121.066 -3.626 RESID 70 (L): HA 4.200 4.200 4.332 -0.132 RESID 70 (L): CA 60.036 60.036 59.998 0.038 RESID 70 (L): CB 38.800 38.800 39.611 -0.811 RESID 70 (L): H 7.622 7.622 7.909 -0.287 RESID 71 (P): HA 3.903 3.903 4.376 -0.473 RESID 71 (P): CA 66.495 66.495 65.592 0.903 RESID 71 (P): CB 29.877 29.877 31.121 -1.244 RESID 72 (G): N 106.133 106.133 107.068 -0.935 RESID 72 (G): CA 46.421 46.421 46.765 -0.344 RESID 72 (G): H 8.435 8.435 7.986 0.449 RESID 73 (K): N 121.515 121.515 120.040 1.475 RESID 73 (K): HA 4.197 4.197 4.274 -0.077 RESID 73 (K): CA 57.499 57.499 58.383 -0.884 RESID 73 (K): CB 31.999 31.999 32.881 -0.882 RESID 73 (K): H 8.409 8.409 8.026 0.383 RESID 74 (C): N 114.783 114.783 116.655 -1.872 RESID 74 (C): HA 4.949 4.949 4.654 0.295 RESID 74 (C): CA 51.661 51.661 59.354 -7.693 RESID 74 (C): CB 34.763 34.763 26.872 7.891 RESID 74 (C): H 7.848 7.848 7.788 0.060 RESID 75 (G): N 109.635 109.635 108.040 1.595 RESID 75 (G): CA 45.896 45.896 45.690 0.206 RESID 75 (G): H 7.958 7.958 7.811 0.147 RESID 76 (V): N 115.877 115.877 118.046 -2.169 RESID 76 (V): HA 4.457 4.457 4.363 0.094 RESID 76 (V): CA 58.986 58.986 60.983 -1.997 RESID 76 (V): CB 33.598 33.598 33.354 0.244 RESID 76 (V): H 8.156 8.156 8.080 0.076 RESID 77 (N): N 121.422 121.422 125.236 -3.814 RESID 77 (N): HA 4.829 4.829 4.885 -0.056 RESID 77 (N): CA 51.789 51.789 52.700 -0.910 RESID 77 (N): CB 39.118 39.118 40.369 -1.251 RESID 77 (N): H 8.398 8.398 8.043 0.355 RESID 78 (I): N 119.375 119.375 116.303 3.072 RESID 78 (I): HA 4.640 4.640 4.538 0.102 RESID 78 (I): CA 57.185 57.185 57.234 -0.049 RESID 78 (I): CB 39.656 39.656 37.884 1.772 RESID 78 (I): H 8.022 8.022 8.430 -0.408 RESID 79 (P): HA 4.601 4.601 4.207 0.394 RESID 79 (P): CA 62.877 62.877 64.239 -1.362 RESID 79 (P): CB 29.833 29.833 31.489 -1.656 RESID 80 (Y): N 115.555 115.555 117.945 -2.390 RESID 80 (Y): HA 4.782 4.782 4.780 0.002 RESID 80 (Y): CA 54.030 54.030 55.157 -1.127 RESID 80 (Y): CB 39.347 39.347 40.445 -1.098 RESID 80 (Y): H 6.743 6.743 7.192 -0.449 RESID 81 (K): N 117.339 117.339 119.161 -1.822 RESID 81 (K): HA 4.502 4.502 4.569 -0.067 RESID 81 (K): CA 53.866 53.866 56.038 -2.171 RESID 81 (K): CB 33.442 33.442 34.582 -1.140 RESID 81 (K): H 8.334 8.334 8.561 -0.227 RESID 82 (I): N 126.103 126.103 120.460 5.643 RESID 82 (I): HA 3.972 3.972 4.318 -0.346 RESID 82 (I): CA 61.457 61.457 60.850 0.607 RESID 82 (I): CB 35.692 35.692 37.260 -1.568 RESID 82 (I): H 9.201 9.201 8.405 0.796 RESID 83 (S): N 119.780 119.780 119.329 0.451 RESID 83 (S): HA 4.570 4.570 4.688 -0.118 RESID 83 (S): CA 55.560 55.560 57.936 -2.376 RESID 83 (S): CB 63.852 63.852 66.436 -2.584 RESID 83 (S): H 7.421 7.421 8.193 -0.772 RESID 84 (T): N 113.742 113.742 112.412 1.330 RESID 84 (T): HA 4.240 4.240 4.337 -0.097 RESID 84 (T): CA 63.400 63.400 63.747 -0.347 RESID 84 (T): CB 67.971 67.971 68.793 -0.822 RESID 84 (T): H 8.703 8.703 8.561 0.142 RESID 85 (T): N 108.994 108.994 111.396 -2.402 RESID 85 (T): HA 4.441 4.441 4.499 -0.058 RESID 85 (T): CA 60.606 60.606 60.961 -0.355 RESID 85 (T): CB 68.446 68.446 69.094 -0.648 RESID 85 (T): H 8.034 8.034 7.637 0.397 RESID 86 (T): N 120.666 120.666 118.368 2.298 RESID 86 (T): HA 3.869 3.869 4.455 -0.586 RESID 86 (T): CA 63.395 63.395 61.907 1.488 RESID 86 (T): CB 69.597 69.597 70.746 -1.149 RESID 86 (T): H 7.094 7.094 7.375 -0.281 RESID 87 (N): N 124.625 124.625 122.699 1.926 RESID 87 (N): HA 4.864 4.864 4.812 0.052 RESID 87 (N): CA 50.689 50.689 52.178 -1.489 RESID 87 (N): CB 37.072 37.072 39.528 -2.456 RESID 87 (N): H 8.758 8.758 8.497 0.261 RESID 88 (C): N 123.141 123.141 120.970 2.171 RESID 88 (C): HA 4.283 4.283 3.894 0.389 RESID 88 (C): CA 55.921 55.921 59.131 -3.210 RESID 88 (C): CB 38.389 38.389 26.827 11.562 RESID 88 (C): H 8.787 8.787 8.834 -0.047 RESID 89 (N): N 115.215 115.215 119.625 -4.410 RESID 89 (N): HA 4.640 4.640 4.580 0.060 RESID 89 (N): CA 54.137 54.137 55.428 -1.291 RESID 89 (N): CB 37.733 37.733 39.134 -1.401 RESID 89 (N): H 8.354 8.354 8.012 0.342 RESID 90 (T): N 107.951 107.951 113.946 -5.995 RESID 90 (T): HA 4.436 4.436 4.419 0.017 RESID 90 (T): CA 60.400 60.400 61.123 -0.723 RESID 90 (T): CB 68.312 68.312 68.832 -0.520 RESID 90 (T): H 7.426 7.426 7.580 -0.154 RESID 91 (V): N 122.911 122.911 122.810 0.101 RESID 91 (V): HA 3.757 3.757 3.913 -0.156 RESID 91 (V): CA 61.847 61.847 63.230 -1.383 RESID 91 (V): CB 31.984 31.984 32.363 -0.379 RESID 91 (V): H 6.937 6.937 7.265 -0.328 RESID 92 (K): N 126.987 126.987 128.149 -1.162 RESID 92 (K): HA 4.381 4.381 4.476 -0.095 RESID 92 (K): CA 54.742 54.742 56.058 -1.316 RESID 92 (K): CB 31.422 31.422 32.175 -0.753 RESID 92 (K): H 8.204 8.204 8.577 -0.373 N HA C CA CB H RESID 3 (S): -3.069 0.312 ----- -4.354 -0.413 -0.596 RESID 4 (C): 6.079 0.021 ----- -4.861 4.265 0.927 RESID 5 (G): 0.895 ----- ----- -1.683 ----- -0.129 RESID 6 (A): 3.089 0.123 ----- 0.195 -1.040 -0.456 RESID 7 (V): -0.899 0.014 ----- -0.492 -1.177 0.334 RESID 8 (T): -2.380 -0.259 ----- -0.820 -0.563 -0.064 RESID 9 (S): -0.146 0.059 ----- -0.234 -1.046 0.304 RESID 10 (D): 2.221 -0.112 ----- -0.002 -2.588 0.555 RESID 11 (L): -6.574 0.301 ----- -3.871 0.054 0.254 RESID 12 (S): 3.305 0.110 ----- -0.885 -0.382 0.010 RESID 13 (P): ----- 0.368 ----- -0.708 -0.919 ----- RESID 14 (C): -3.065 0.396 ----- -8.029 15.181 1.137 RESID 15 (L): 0.079 0.092 ----- 0.713 -1.306 -0.318 RESID 16 (T): -0.736 -0.045 ----- -1.277 -0.930 0.918 RESID 17 (Y): 1.172 -0.046 ----- -0.813 0.320 -0.391 RESID 18 (L): 1.375 -0.125 ----- -0.121 -0.884 0.475 RESID 19 (T): -1.812 0.418 ----- -1.627 -0.727 -0.343 RESID 20 (G): -2.624 ----- ----- -0.397 ----- 0.134 RESID 21 (G): 0.113 ----- ----- 0.108 ----- 0.392 RESID 22 (P): ----- 0.150 ----- -1.490 -0.548 ----- RESID 23 (G): -1.314 ----- ----- -1.239 ----- 0.498 RESID 24 (P): ----- 0.535 ----- -1.674 1.373 ----- RESID 25 (S): 0.404 0.223 ----- -0.911 -0.293 0.640 RESID 26 (P): ----- 0.040 ----- -0.666 -1.053 ----- RESID 27 (Q): 0.079 -0.048 ----- -0.180 -1.294 -0.326 RESID 28 (C): 0.639 0.145 ----- -3.262 10.953 -0.019 RESID 29 (C): -4.438 0.630 ----- -10.551 5.941 0.342 RESID 30 (G): 0.677 ----- ----- -1.012 ----- 0.801 RESID 31 (G): 2.680 ----- ----- 0.238 ----- 0.279 RESID 32 (V): -1.573 -0.013 ----- -0.384 -0.075 -0.029 RESID 33 (K): 0.104 -0.023 ----- -0.070 -0.581 0.313 RESID 34 (K): -0.052 -0.140 ----- 0.413 0.116 0.724 RESID 35 (L): -0.024 0.107 ----- -0.589 -1.420 0.220 RESID 36 (L): -0.257 0.077 ----- -1.202 -1.433 0.258 RESID 37 (A): 0.978 0.078 ----- -0.512 -1.481 0.302 RESID 38 (A): -1.566 -0.033 ----- -0.618 -1.528 -0.271 RESID 39 (A): 1.913 -0.064 ----- -1.377 -2.087 0.130 RESID 40 (N): -0.456 0.284 ----- -0.950 -0.107 -0.006 RESID 41 (T): -2.916 0.169 ----- -1.458 0.657 0.033 RESID 42 (T): 3.834 -0.614 ----- 1.211 -1.153 0.900 RESID 43 (P): ----- 0.175 ----- -1.045 -1.282 ----- RESID 44 (D): 0.465 0.178 ----- -0.658 -0.301 -0.391 RESID 45 (R): 2.984 -0.211 ----- 0.052 -1.687 0.867 RESID 46 (Q): 1.270 -0.264 ----- -0.200 -1.409 -0.024 RESID 47 (A): 0.112 0.384 ----- -0.776 -0.878 0.580 RESID 48 (A): 0.997 -0.101 ----- -0.055 -2.103 0.912 RESID 49 (C): -0.446 0.043 ----- -3.275 10.641 -0.434 RESID 50 (N): 3.370 0.011 ----- -0.167 0.568 0.023 RESID 51 (C): 0.230 0.305 ----- -6.218 9.255 0.948 RESID 52 (L): 2.239 0.089 ----- -0.665 -0.772 -0.181 RESID 53 (K): 2.055 0.166 ----- -0.921 0.552 -0.086 RESID 54 (S): 0.915 -0.035 ----- -0.127 -0.856 0.239 RESID 55 (A): 1.639 -0.071 ----- -0.283 -2.016 1.180 RESID 56 (A): -0.861 -0.206 ----- -0.127 -2.125 -0.336 RESID 57 (G): -2.975 ----- ----- -0.290 ----- 0.045 RESID 58 (S): -0.249 -0.044 ----- 1.089 -0.195 -0.061 RESID 59 (I): -0.401 -0.108 ----- 0.849 0.310 -0.169 RESID 60 (T): -0.268 -0.138 ----- 0.566 -0.684 -0.291 RESID 61 (K): -3.223 0.276 ----- -1.804 -1.288 -0.295 RESID 62 (L): -0.887 -0.226 ----- -0.395 -0.855 -0.608 RESID 63 (N): 2.442 -0.007 ----- -0.466 -1.717 0.557 RESID 64 (T): 1.022 -0.044 ----- -1.470 -1.395 -0.042 RESID 65 (N): 2.505 0.064 ----- -0.876 -1.566 0.118 RESID 66 (N): 4.861 0.061 ----- -1.043 -2.985 0.922 RESID 67 (A): -0.664 -0.101 ----- 0.490 -1.582 -0.045 RESID 68 (A): -1.801 -0.022 ----- -0.397 -1.679 -0.246 RESID 69 (A): -3.727 0.153 ----- -2.394 0.414 0.222 RESID 70 (L): -3.626 -0.132 ----- 0.038 -0.811 -0.287 RESID 71 (P): ----- -0.473 ----- 0.903 -1.244 ----- RESID 72 (G): -0.935 ----- ----- -0.344 ----- 0.449 RESID 73 (K): 1.475 -0.077 ----- -0.884 -0.882 0.383 RESID 74 (C): -1.872 0.295 ----- -7.693 7.891 0.060 RESID 75 (G): 1.595 ----- ----- 0.206 ----- 0.147 RESID 76 (V): -2.169 0.094 ----- -1.997 0.244 0.076 RESID 77 (N): -3.814 -0.056 ----- -0.910 -1.251 0.355 RESID 78 (I): 3.072 0.102 ----- -0.049 1.772 -0.408 RESID 79 (P): ----- 0.394 ----- -1.362 -1.656 ----- RESID 80 (Y): -2.390 0.002 ----- -1.127 -1.098 -0.449 RESID 81 (K): -1.822 -0.067 ----- -2.171 -1.140 -0.227 RESID 82 (I): 5.643 -0.346 ----- 0.607 -1.568 0.796 RESID 83 (S): 0.451 -0.118 ----- -2.376 -2.584 -0.772 RESID 84 (T): 1.330 -0.097 ----- -0.347 -0.822 0.142 RESID 85 (T): -2.402 -0.058 ----- -0.355 -0.648 0.397 RESID 86 (T): 2.298 -0.586 ----- 1.488 -1.149 -0.281 RESID 87 (N): 1.926 0.052 ----- -1.489 -2.456 0.261 RESID 88 (C): 2.171 0.389 ----- -3.210 11.562 -0.047 RESID 89 (N): -4.410 0.060 ----- -1.291 -1.401 0.342 RESID 90 (T): -5.995 0.017 ----- -0.723 -0.520 -0.154 RESID 91 (V): 0.101 -0.156 ----- -1.383 -0.379 -0.328 RESID 92 (K): -1.162 -0.095 ----- -1.316 -0.753 -0.373 DATA CS_STAT_INFO N RMS: 2.429 ppm Count: 84 Average Difference: 0.066 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 100 Average Difference: -0.065 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.227 ppm Count: 91 Average Difference: 1.152 +/- 1.916 ppm DATA CS_STAT_INFO CB RMS: 3.341 ppm Count: 82 Average Difference: -0.119 +/- 3.360 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 84 Average Difference: -0.136 +/- 0.443 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.206 -2.162 RESID 2 (I): HA 4.322 4.322 4.048 0.274 RESID 2 (I): CA 58.816 58.816 61.892 -3.076 RESID 2 (I): CB 38.202 38.202 38.169 0.033 RESID 2 (I): H 8.570 8.570 8.391 0.179 RESID 3 (S): N 120.308 120.308 123.013 -2.705 RESID 3 (S): HA 4.785 4.785 4.483 0.302 RESID 3 (S): CA 55.188 55.188 59.730 -4.542 RESID 3 (S): CB 63.880 63.880 64.369 -0.489 RESID 3 (S): H 8.335 8.335 8.804 -0.469 RESID 4 (C): N 122.758 122.758 115.951 6.807 RESID 4 (C): HA 4.629 4.629 4.577 0.052 RESID 4 (C): CA 54.637 54.637 59.522 -4.885 RESID 4 (C): CB 32.296 32.296 28.356 3.940 RESID 4 (C): H 9.388 9.388 8.342 1.046 RESID 5 (G): N 110.873 110.873 109.916 0.957 RESID 5 (G): CA 46.355 46.355 48.037 -1.682 RESID 5 (G): H 8.836 8.836 8.986 -0.150 RESID 6 (A): N 125.059 125.059 121.919 3.140 RESID 6 (A): HA 4.266 4.266 4.172 0.094 RESID 6 (A): CA 53.833 53.833 53.592 0.241 RESID 6 (A): CB 17.580 17.580 18.727 -1.147 RESID 6 (A): H 7.591 7.591 7.978 -0.387 RESID 7 (V): N 117.520 117.520 119.057 -1.537 RESID 7 (V): HA 3.756 3.756 3.765 -0.009 RESID 7 (V): CA 65.367 65.367 66.012 -0.645 RESID 7 (V): CB 30.893 30.893 32.064 -1.171 RESID 7 (V): H 7.614 7.614 7.346 0.268 RESID 8 (T): N 113.545 113.545 115.427 -1.882 RESID 8 (T): HA 3.742 3.742 4.023 -0.281 RESID 8 (T): CA 65.911 65.911 66.243 -0.332 RESID 8 (T): CB 67.643 67.643 67.946 -0.303 RESID 8 (T): H 8.337 8.337 8.616 -0.279 RESID 9 (S): N 116.994 116.994 117.504 -0.510 RESID 9 (S): HA 4.302 4.302 4.241 0.061 RESID 9 (S): CA 61.027 61.027 61.985 -0.958 RESID 9 (S): CB 62.046 62.046 63.021 -0.975 RESID 9 (S): H 7.902 7.902 7.718 0.184 RESID 10 (D): N 122.236 122.236 120.342 1.894 RESID 10 (D): HA 4.496 4.496 4.590 -0.094 RESID 10 (D): CA 55.883 55.883 56.017 -0.134 RESID 10 (D): CB 38.121 38.121 40.665 -2.544 RESID 10 (D): H 8.357 8.357 7.752 0.605 RESID 11 (L): N 114.751 114.751 121.093 -6.342 RESID 11 (L): HA 4.310 4.310 3.993 0.317 RESID 11 (L): CA 53.691 53.691 57.820 -4.129 RESID 11 (L): CB 41.925 41.925 41.751 0.174 RESID 11 (L): H 7.721 7.721 7.582 0.139 RESID 12 (S): N 118.323 118.323 115.564 2.759 RESID 12 (S): HA 4.367 4.367 4.281 0.086 RESID 12 (S): CA 63.064 63.064 64.301 -1.237 RESID 12 (S): CB 61.381 61.381 61.236 0.145 RESID 12 (S): H 7.808 7.808 7.922 -0.114 RESID 13 (P): HA 4.774 4.774 4.401 0.373 RESID 13 (P): CA 64.150 64.150 64.703 -0.553 RESID 13 (P): CB 30.582 30.582 31.533 -0.951 RESID 14 (C): N 113.894 113.894 117.096 -3.202 RESID 14 (C): HA 4.901 4.901 4.488 0.413 RESID 14 (C): CA 53.613 53.613 61.748 -8.135 RESID 14 (C): CB 41.164 41.164 26.514 14.650 RESID 14 (C): H 8.800 8.800 7.615 1.185 RESID 15 (L): N 122.998 122.998 122.401 0.597 RESID 15 (L): HA 3.948 3.948 3.850 0.098 RESID 15 (L): CA 59.269 59.269 58.970 0.299 RESID 15 (L): CB 40.337 40.337 41.763 -1.426 RESID 15 (L): H 8.037 8.037 8.486 -0.449 RESID 16 (T): N 112.778 112.778 112.103 0.675 RESID 16 (T): HA 3.923 3.923 4.009 -0.086 RESID 16 (T): CA 65.499 65.499 66.470 -0.971 RESID 16 (T): CB 67.771 67.771 68.696 -0.925 RESID 16 (T): H 8.575 8.575 8.107 0.468 RESID 17 (Y): N 123.047 123.047 122.515 0.532 RESID 17 (Y): HA 4.440 4.440 4.468 -0.028 RESID 17 (Y): CA 58.730 58.730 59.775 -1.045 RESID 17 (Y): CB 38.669 38.669 38.818 -0.149 RESID 17 (Y): H 7.441 7.441 7.756 -0.316 RESID 18 (L): N 120.016 120.016 117.856 2.160 RESID 18 (L): HA 3.846 3.846 4.011 -0.165 RESID 18 (L): CA 56.594 56.594 56.507 0.087 RESID 18 (L): CB 40.792 40.792 41.378 -0.586 RESID 18 (L): H 8.878 8.878 8.453 0.425 RESID 19 (T): N 105.866 105.866 107.327 -1.461 RESID 19 (T): HA 4.776 4.776 4.398 0.378 RESID 19 (T): CA 60.526 60.526 62.577 -2.050 RESID 19 (T): CB 68.447 68.447 69.568 -1.121 RESID 19 (T): H 7.593 7.593 7.820 -0.227 RESID 20 (G): N 107.211 107.211 109.406 -2.195 RESID 20 (G): CA 44.570 44.570 44.814 -0.244 RESID 20 (G): H 7.718 7.718 7.514 0.204 RESID 21 (G): N 110.612 110.612 109.706 0.906 RESID 21 (G): CA 43.706 43.706 43.193 0.513 RESID 21 (G): H 8.399 8.399 8.041 0.358 RESID 22 (P): HA 4.640 4.640 4.528 0.112 RESID 22 (P): CA 62.058 62.058 63.579 -1.521 RESID 22 (P): CB 31.882 31.882 32.396 -0.514 RESID 23 (G): N 106.414 106.414 108.431 -2.017 RESID 23 (G): CA 42.986 42.986 44.481 -1.495 RESID 23 (G): H 8.292 8.292 7.910 0.382 RESID 24 (P): HA 4.051 4.051 3.382 0.669 RESID 24 (P): CA 60.514 60.514 62.130 -1.616 RESID 24 (P): CB 33.201 33.201 31.663 1.538 RESID 25 (S): N 120.709 120.709 120.476 0.233 RESID 25 (S): HA 4.728 4.728 4.496 0.232 RESID 25 (S): CA 55.570 55.570 56.550 -0.980 RESID 25 (S): CB 62.287 62.287 62.579 -0.292 RESID 25 (S): H 8.842 8.842 8.145 0.697 RESID 26 (P): HA 4.325 4.325 4.221 0.104 RESID 26 (P): CA 64.750 64.750 65.298 -0.548 RESID 26 (P): CB 30.837 30.837 32.165 -1.328 RESID 27 (Q): N 117.621 117.621 117.891 -0.270 RESID 27 (Q): HA 4.146 4.146 4.150 -0.004 RESID 27 (Q): CA 58.985 58.985 58.986 -0.001 RESID 27 (Q): CB 26.697 26.697 27.684 -0.987 RESID 27 (Q): H 8.622 8.622 8.632 -0.010 RESID 28 (C): N 119.880 119.880 119.300 0.580 RESID 28 (C): HA 4.381 4.381 4.228 0.153 RESID 28 (C): CA 58.300 58.300 61.574 -3.274 RESID 28 (C): CB 36.572 36.572 25.606 10.966 RESID 28 (C): H 8.107 8.107 8.129 -0.022 RESID 29 (C): N 116.049 116.049 120.342 -4.293 RESID 29 (C): HA 4.676 4.676 4.055 0.621 RESID 29 (C): CA 54.207 54.207 64.636 -10.429 RESID 29 (C): CB 32.154 32.154 26.203 5.951 RESID 29 (C): H 8.279 8.279 7.891 0.388 RESID 30 (G): N 108.311 108.311 107.786 0.525 RESID 30 (G): CA 46.450 46.450 47.474 -1.024 RESID 30 (G): H 8.790 8.790 7.983 0.807 RESID 31 (G): N 112.061 112.061 109.632 2.429 RESID 31 (G): CA 46.754 46.754 46.496 0.258 RESID 31 (G): H 7.968 7.968 7.710 0.258 RESID 32 (V): N 121.447 121.447 123.198 -1.751 RESID 32 (V): HA 3.567 3.567 3.572 -0.005 RESID 32 (V): CA 65.906 65.906 66.487 -0.581 RESID 32 (V): CB 30.984 30.984 31.438 -0.454 RESID 32 (V): H 8.129 8.129 7.929 0.200 RESID 33 (K): N 117.852 117.852 118.118 -0.266 RESID 33 (K): HA 3.867 3.867 3.971 -0.104 RESID 33 (K): CA 59.856 59.856 59.781 0.075 RESID 33 (K): CB 31.515 31.515 32.155 -0.640 RESID 33 (K): H 8.300 8.300 7.989 0.311 RESID 34 (K): N 120.312 120.312 120.189 0.123 RESID 34 (K): HA 4.012 4.012 4.136 -0.124 RESID 34 (K): CA 58.962 58.962 58.757 0.205 RESID 34 (K): CB 32.139 32.139 32.237 -0.098 RESID 34 (K): H 7.940 7.940 7.189 0.751 RESID 35 (L): N 121.249 121.249 121.246 0.003 RESID 35 (L): HA 4.135 4.135 4.021 0.114 RESID 35 (L): CA 57.427 57.427 57.907 -0.480 RESID 35 (L): CB 40.642 40.642 42.154 -1.512 RESID 35 (L): H 7.904 7.904 7.684 0.220 RESID 36 (L): N 117.131 117.131 117.051 0.080 RESID 36 (L): HA 4.120 4.120 3.988 0.132 RESID 36 (L): CA 56.215 56.215 57.836 -1.621 RESID 36 (L): CB 40.640 40.640 41.907 -1.267 RESID 36 (L): H 7.889 7.889 7.611 0.278 RESID 37 (A): N 120.483 120.483 121.326 -0.843 RESID 37 (A): HA 4.214 4.214 4.145 0.069 RESID 37 (A): CA 53.148 53.148 54.119 -0.971 RESID 37 (A): CB 17.492 17.492 18.459 -0.967 RESID 37 (A): H 7.970 7.970 7.777 0.193 RESID 38 (A): N 118.293 118.293 118.830 -0.537 RESID 38 (A): HA 4.276 4.276 4.249 0.027 RESID 38 (A): CA 52.154 52.154 51.939 0.215 RESID 38 (A): CB 18.077 18.077 19.559 -1.482 RESID 38 (A): H 7.363 7.363 7.714 -0.351 RESID 39 (A): N 121.254 121.254 120.359 0.895 RESID 39 (A): HA 4.518 4.518 4.928 -0.409 RESID 39 (A): CA 49.935 49.935 51.271 -1.336 RESID 39 (A): CB 16.949 16.949 19.513 -2.564 RESID 39 (A): H 7.395 7.395 7.188 0.207 RESID 40 (N): N 119.862 119.862 120.966 -1.104 RESID 40 (N): HA 4.940 4.940 4.792 0.148 RESID 40 (N): CA 53.048 53.048 54.322 -1.274 RESID 40 (N): CB 39.671 39.671 39.794 -0.123 RESID 40 (N): H 8.763 8.763 8.724 0.039 RESID 41 (T): N 108.589 108.589 111.384 -2.795 RESID 41 (T): HA 4.703 4.703 4.436 0.267 RESID 41 (T): CA 58.955 58.955 60.949 -1.994 RESID 41 (T): CB 71.590 71.590 70.431 1.159 RESID 41 (T): H 7.694 7.694 7.637 0.057 RESID 42 (T): N 119.270 119.270 115.893 3.377 RESID 42 (T): HA 3.971 3.971 4.570 -0.599 RESID 42 (T): CA 68.368 68.368 67.497 0.871 RESID 42 (T): CB 65.706 65.706 67.139 -1.433 RESID 42 (T): H 9.330 9.330 8.413 0.917 RESID 43 (P): HA 4.405 4.405 4.210 0.195 RESID 43 (P): CA 65.149 65.149 66.013 -0.864 RESID 43 (P): CB 30.185 30.185 31.362 -1.177 RESID 44 (D): N 117.439 117.439 117.577 -0.138 RESID 44 (D): HA 4.615 4.615 4.420 0.195 RESID 44 (D): CA 56.507 56.507 57.190 -0.683 RESID 44 (D): CB 39.964 39.964 40.222 -0.258 RESID 44 (D): H 7.353 7.353 7.799 -0.446 RESID 45 (R): N 122.345 122.345 119.955 2.390 RESID 45 (R): HA 3.831 3.831 4.015 -0.184 RESID 45 (R): CA 59.464 59.464 59.970 -0.506 RESID 45 (R): CB 28.530 28.530 30.191 -1.661 RESID 45 (R): H 8.466 8.466 7.715 0.751 RESID 46 (Q): N 120.475 120.475 118.982 1.493 RESID 46 (Q): HA 3.764 3.764 4.000 -0.236 RESID 46 (Q): CA 58.848 58.848 58.585 0.263 RESID 46 (Q): CB 27.261 27.261 27.922 -0.661 RESID 46 (Q): H 8.214 8.214 7.776 0.438 RESID 47 (A): N 122.392 122.392 122.056 0.336 RESID 47 (A): HA 4.272 4.272 3.886 0.386 RESID 47 (A): CA 54.427 54.427 55.231 -0.804 RESID 47 (A): CB 17.337 17.337 18.210 -0.873 RESID 47 (A): H 8.150 8.150 7.603 0.547 RESID 48 (A): N 121.429 121.429 120.844 0.585 RESID 48 (A): HA 3.790 3.790 3.886 -0.096 RESID 48 (A): CA 55.381 55.381 55.436 -0.055 RESID 48 (A): CB 16.262 16.262 18.538 -2.276 RESID 48 (A): H 8.633 8.633 7.895 0.738 RESID 49 (C): N 117.491 117.491 117.863 -0.372 RESID 49 (C): HA 4.120 4.120 4.061 0.059 RESID 49 (C): CA 59.720 59.720 63.471 -3.751 RESID 49 (C): CB 35.772 35.772 25.196 10.576 RESID 49 (C): H 7.645 7.645 8.591 -0.946 RESID 50 (N): N 120.998 120.998 118.676 2.322 RESID 50 (N): HA 4.485 4.485 4.469 0.016 RESID 50 (N): CA 56.093 56.093 56.241 -0.148 RESID 50 (N): CB 38.101 38.101 37.562 0.539 RESID 50 (N): H 8.265 8.265 8.066 0.199 RESID 51 (C): N 119.531 119.531 119.278 0.253 RESID 51 (C): HA 4.595 4.595 4.234 0.361 RESID 51 (C): CA 55.630 55.630 62.657 -7.027 RESID 51 (C): CB 35.660 35.660 25.929 9.731 RESID 51 (C): H 8.752 8.752 7.847 0.905 RESID 52 (L): N 123.746 123.746 121.388 2.358 RESID 52 (L): HA 4.016 4.016 3.914 0.102 RESID 52 (L): CA 57.636 57.636 58.247 -0.611 RESID 52 (L): CB 41.128 41.128 41.859 -0.731 RESID 52 (L): H 8.576 8.576 8.706 -0.130 RESID 53 (K): N 121.121 121.121 119.769 1.352 RESID 53 (K): HA 4.044 4.044 3.880 0.164 RESID 53 (K): CA 58.965 58.965 59.770 -0.805 RESID 53 (K): CB 32.663 32.663 32.227 0.435 RESID 53 (K): H 8.398 8.398 8.319 0.079 RESID 54 (S): N 114.194 114.194 112.899 1.295 RESID 54 (S): HA 4.257 4.257 4.294 -0.037 RESID 54 (S): CA 60.520 60.520 60.048 0.472 RESID 54 (S): CB 62.229 62.229 63.224 -0.995 RESID 54 (S): H 7.972 7.972 7.850 0.122 RESID 55 (A): N 124.997 124.997 123.383 1.614 RESID 55 (A): HA 4.138 4.138 4.238 -0.100 RESID 55 (A): CA 54.118 54.118 54.414 -0.296 RESID 55 (A): CB 16.630 16.630 18.717 -2.087 RESID 55 (A): H 8.317 8.317 7.184 1.133 RESID 56 (A): N 119.526 119.526 120.230 -0.704 RESID 56 (A): HA 3.909 3.909 4.159 -0.250 RESID 56 (A): CA 54.220 54.220 54.209 0.011 RESID 56 (A): CB 16.183 16.183 18.331 -2.148 RESID 56 (A): H 8.419 8.419 8.764 -0.345 RESID 57 (G): N 102.346 102.346 105.374 -3.028 RESID 57 (G): CA 45.331 45.331 45.464 -0.133 RESID 57 (G): H 7.766 7.766 7.646 0.120 RESID 58 (S): N 114.542 114.542 115.104 -0.562 RESID 58 (S): HA 4.570 4.570 4.635 -0.065 RESID 58 (S): CA 58.053 58.053 57.996 0.057 RESID 58 (S): CB 63.586 63.586 63.793 -0.207 RESID 58 (S): H 7.644 7.644 7.635 0.009 RESID 59 (I): N 123.033 123.033 123.700 -0.667 RESID 59 (I): HA 4.135 4.135 4.236 -0.101 RESID 59 (I): CA 60.213 60.213 59.179 1.034 RESID 59 (I): CB 37.490 37.490 37.271 0.219 RESID 59 (I): H 7.217 7.217 7.321 -0.104 RESID 60 (T): N 123.206 123.206 123.492 -0.286 RESID 60 (T): HA 4.042 4.042 4.231 -0.189 RESID 60 (T): CA 64.017 64.017 62.688 1.329 RESID 60 (T): CB 68.029 68.029 68.793 -0.764 RESID 60 (T): H 8.316 8.316 8.592 -0.276 RESID 61 (K): N 120.529 120.529 123.788 -3.259 RESID 61 (K): HA 4.245 4.245 3.978 0.267 RESID 61 (K): CA 54.976 54.976 56.878 -1.902 RESID 61 (K): CB 29.834 29.834 30.467 -0.633 RESID 61 (K): H 8.363 8.363 8.712 -0.349 RESID 62 (L): N 120.294 120.294 121.084 -0.790 RESID 62 (L): HA 3.851 3.851 4.081 -0.230 RESID 62 (L): CA 55.417 55.417 55.769 -0.352 RESID 62 (L): CB 41.890 41.890 42.728 -0.839 RESID 62 (L): H 7.281 7.281 7.896 -0.615 RESID 63 (N): N 127.060 127.060 123.892 3.168 RESID 63 (N): HA 4.911 4.911 4.934 -0.023 RESID 63 (N): CA 51.736 51.736 52.225 -0.489 RESID 63 (N): CB 37.757 37.757 39.992 -2.235 RESID 63 (N): H 9.140 9.140 8.612 0.528 RESID 64 (T): N 120.092 120.092 118.747 1.345 RESID 64 (T): HA 3.858 3.858 3.917 -0.059 RESID 64 (T): CA 64.785 64.785 65.701 -0.916 RESID 64 (T): CB 67.348 67.348 68.807 -1.459 RESID 64 (T): H 8.591 8.591 8.737 -0.146 RESID 65 (N): N 122.671 122.671 120.009 2.662 RESID 65 (N): HA 4.528 4.528 4.461 0.067 RESID 65 (N): CA 55.665 55.665 56.381 -0.716 RESID 65 (N): CB 36.803 36.803 38.295 -1.492 RESID 65 (N): H 8.214 8.214 8.081 0.133 RESID 66 (N): N 123.244 123.244 118.581 4.663 RESID 66 (N): HA 4.363 4.363 4.340 0.023 RESID 66 (N): CA 54.303 54.303 55.393 -1.090 RESID 66 (N): CB 34.749 34.749 37.699 -2.950 RESID 66 (N): H 8.554 8.554 7.686 0.868 RESID 67 (A): N 122.056 122.056 122.314 -0.258 RESID 67 (A): HA 3.915 3.915 4.038 -0.123 RESID 67 (A): CA 55.051 55.051 54.514 0.537 RESID 67 (A): CB 16.949 16.949 18.544 -1.595 RESID 67 (A): H 8.247 8.247 8.258 -0.011 RESID 68 (A): N 117.452 117.452 119.370 -1.918 RESID 68 (A): HA 4.289 4.289 4.314 -0.025 RESID 68 (A): CA 53.535 53.535 53.989 -0.454 RESID 68 (A): CB 17.509 17.509 19.209 -1.700 RESID 68 (A): H 7.729 7.729 7.832 -0.103 RESID 69 (A): N 118.674 118.674 122.251 -3.577 RESID 69 (A): HA 4.367 4.367 4.212 0.155 RESID 69 (A): CA 52.213 52.213 54.599 -2.386 RESID 69 (A): CB 18.770 18.770 18.342 0.428 RESID 69 (A): H 7.793 7.793 7.588 0.205 RESID 70 (L): N 117.440 117.440 121.175 -3.735 RESID 70 (L): HA 4.200 4.200 4.295 -0.095 RESID 70 (L): CA 60.036 60.036 59.961 0.075 RESID 70 (L): CB 38.800 38.800 39.625 -0.825 RESID 70 (L): H 7.622 7.622 7.911 -0.289 RESID 71 (P): HA 3.903 3.903 4.380 -0.477 RESID 71 (P): CA 66.495 66.495 65.576 0.919 RESID 71 (P): CB 29.877 29.877 31.123 -1.246 RESID 72 (G): N 106.133 106.133 107.092 -0.959 RESID 72 (G): CA 46.421 46.421 46.785 -0.364 RESID 72 (G): H 8.435 8.435 7.986 0.449 RESID 73 (K): N 121.515 121.515 120.084 1.431 RESID 73 (K): HA 4.197 4.197 4.266 -0.069 RESID 73 (K): CA 57.499 57.499 58.391 -0.892 RESID 73 (K): CB 31.999 31.999 32.847 -0.848 RESID 73 (K): H 8.409 8.409 8.039 0.370 RESID 74 (C): N 114.783 114.783 116.735 -1.952 RESID 74 (C): HA 4.949 4.949 4.646 0.303 RESID 74 (C): CA 51.661 51.661 59.401 -7.740 RESID 74 (C): CB 34.763 34.763 26.708 8.055 RESID 74 (C): H 7.848 7.848 7.819 0.029 RESID 75 (G): N 109.635 109.635 107.814 1.821 RESID 75 (G): CA 45.896 45.896 45.684 0.211 RESID 75 (G): H 7.958 7.958 7.833 0.125 RESID 76 (V): N 115.877 115.877 119.893 -4.016 RESID 76 (V): HA 4.457 4.457 4.408 0.049 RESID 76 (V): CA 58.986 58.986 60.609 -1.623 RESID 76 (V): CB 33.598 33.598 32.481 1.117 RESID 76 (V): H 8.156 8.156 8.018 0.138 RESID 77 (N): N 121.422 121.422 123.165 -1.743 RESID 77 (N): HA 4.829 4.829 4.821 0.008 RESID 77 (N): CA 51.789 51.789 51.553 0.236 RESID 77 (N): CB 39.118 39.118 40.532 -1.414 RESID 77 (N): H 8.398 8.398 7.971 0.427 RESID 78 (I): N 119.375 119.375 115.455 3.920 RESID 78 (I): HA 4.640 4.640 4.478 0.162 RESID 78 (I): CA 57.185 57.185 57.488 -0.303 RESID 78 (I): CB 39.656 39.656 37.671 1.985 RESID 78 (I): H 8.022 8.022 8.308 -0.286 RESID 79 (P): HA 4.601 4.601 4.278 0.323 RESID 79 (P): CA 62.877 62.877 64.173 -1.296 RESID 79 (P): CB 29.833 29.833 31.617 -1.784 RESID 80 (Y): N 115.555 115.555 117.872 -2.317 RESID 80 (Y): HA 4.782 4.782 4.655 0.127 RESID 80 (Y): CA 54.030 54.030 55.477 -1.447 RESID 80 (Y): CB 39.347 39.347 40.209 -0.862 RESID 80 (Y): H 6.743 6.743 7.281 -0.538 RESID 81 (K): N 117.339 117.339 119.050 -1.711 RESID 81 (K): HA 4.502 4.502 4.592 -0.090 RESID 81 (K): CA 53.866 53.866 55.455 -1.589 RESID 81 (K): CB 33.442 33.442 34.331 -0.889 RESID 81 (K): H 8.334 8.334 8.503 -0.169 RESID 82 (I): N 126.103 126.103 120.697 5.406 RESID 82 (I): HA 3.972 3.972 4.470 -0.498 RESID 82 (I): CA 61.457 61.457 60.398 1.060 RESID 82 (I): CB 35.692 35.692 36.821 -1.129 RESID 82 (I): H 9.201 9.201 8.358 0.843 RESID 83 (S): N 119.780 119.780 120.182 -0.402 RESID 83 (S): HA 4.570 4.570 4.615 -0.045 RESID 83 (S): CA 55.560 55.560 57.567 -2.007 RESID 83 (S): CB 63.852 63.852 64.520 -0.668 RESID 83 (S): H 7.421 7.421 7.595 -0.174 RESID 84 (T): N 113.742 113.742 112.595 1.147 RESID 84 (T): HA 4.240 4.240 4.366 -0.126 RESID 84 (T): CA 63.400 63.400 63.102 0.298 RESID 84 (T): CB 67.971 67.971 68.682 -0.711 RESID 84 (T): H 8.703 8.703 8.397 0.306 RESID 85 (T): N 108.994 108.994 114.039 -5.045 RESID 85 (T): HA 4.441 4.441 4.604 -0.163 RESID 85 (T): CA 60.606 60.606 60.650 -0.044 RESID 85 (T): CB 68.446 68.446 69.151 -0.705 RESID 85 (T): H 8.034 8.034 7.769 0.265 RESID 86 (T): N 120.666 120.666 118.471 2.195 RESID 86 (T): HA 3.869 3.869 4.416 -0.547 RESID 86 (T): CA 63.395 63.395 61.900 1.495 RESID 86 (T): CB 69.597 69.597 70.251 -0.655 RESID 86 (T): H 7.094 7.094 7.869 -0.775 RESID 87 (N): N 124.625 124.625 125.076 -0.451 RESID 87 (N): HA 4.864 4.864 4.829 0.035 RESID 87 (N): CA 50.689 50.689 51.772 -1.083 RESID 87 (N): CB 37.072 37.072 38.748 -1.676 RESID 87 (N): H 8.758 8.758 8.646 0.112 RESID 88 (C): N 123.141 123.141 120.532 2.609 RESID 88 (C): HA 4.283 4.283 3.782 0.501 RESID 88 (C): CA 55.921 55.921 58.244 -2.323 RESID 88 (C): CB 38.389 38.389 26.632 11.757 RESID 88 (C): H 8.787 8.787 8.685 0.102 RESID 89 (N): N 115.215 115.215 119.132 -3.917 RESID 89 (N): HA 4.640 4.640 4.575 0.065 RESID 89 (N): CA 54.137 54.137 54.657 -0.520 RESID 89 (N): CB 37.733 37.733 38.390 -0.657 RESID 89 (N): H 8.354 8.354 8.055 0.299 RESID 90 (T): N 107.951 107.951 114.158 -6.207 RESID 90 (T): HA 4.436 4.436 4.372 0.064 RESID 90 (T): CA 60.400 60.400 61.519 -1.119 RESID 90 (T): CB 68.312 68.312 68.290 0.022 RESID 90 (T): H 7.426 7.426 7.717 -0.291 RESID 91 (V): N 122.911 122.911 123.155 -0.244 RESID 91 (V): HA 3.757 3.757 4.104 -0.347 RESID 91 (V): CA 61.847 61.847 62.656 -0.809 RESID 91 (V): CB 31.984 31.984 32.476 -0.492 RESID 91 (V): H 6.937 6.937 7.226 -0.289 RESID 92 (K): N 126.987 126.987 128.370 -1.383 RESID 92 (K): HA 4.381 4.381 4.555 -0.174 RESID 92 (K): CA 54.742 54.742 56.393 -1.651 RESID 92 (K): CB 31.422 31.422 31.968 -0.546 RESID 92 (K): H 8.204 8.204 8.564 -0.360 N HA C CA CB H RESID 3 (S): -2.705 0.302 ----- -4.542 -0.489 -0.469 RESID 4 (C): 6.807 0.052 ----- -4.885 3.940 1.046 RESID 5 (G): 0.957 ----- ----- -1.682 ----- -0.150 RESID 6 (A): 3.140 0.094 ----- 0.241 -1.147 -0.387 RESID 7 (V): -1.537 -0.009 ----- -0.645 -1.171 0.268 RESID 8 (T): -1.882 -0.281 ----- -0.332 -0.303 -0.279 RESID 9 (S): -0.510 0.061 ----- -0.958 -0.975 0.184 RESID 10 (D): 1.894 -0.094 ----- -0.134 -2.544 0.605 RESID 11 (L): -6.342 0.317 ----- -4.129 0.174 0.139 RESID 12 (S): 2.759 0.086 ----- -1.237 0.145 -0.114 RESID 13 (P): ----- 0.373 ----- -0.553 -0.951 ----- RESID 14 (C): -3.202 0.413 ----- -8.135 14.650 1.185 RESID 15 (L): 0.597 0.098 ----- 0.299 -1.426 -0.449 RESID 16 (T): 0.675 -0.086 ----- -0.971 -0.925 0.468 RESID 17 (Y): 0.532 -0.028 ----- -1.045 -0.149 -0.316 RESID 18 (L): 2.160 -0.165 ----- 0.087 -0.586 0.425 RESID 19 (T): -1.461 0.378 ----- -2.050 -1.121 -0.227 RESID 20 (G): -2.195 ----- ----- -0.244 ----- 0.204 RESID 21 (G): 0.906 ----- ----- 0.513 ----- 0.358 RESID 22 (P): ----- 0.112 ----- -1.521 -0.514 ----- RESID 23 (G): -2.017 ----- ----- -1.495 ----- 0.382 RESID 24 (P): ----- 0.669 ----- -1.616 1.538 ----- RESID 25 (S): 0.233 0.232 ----- -0.980 -0.292 0.697 RESID 26 (P): ----- 0.104 ----- -0.548 -1.328 ----- RESID 27 (Q): -0.270 -0.004 ----- -0.001 -0.987 -0.010 RESID 28 (C): 0.580 0.153 ----- -3.274 10.966 -0.022 RESID 29 (C): -4.293 0.621 ----- -10.429 5.951 0.388 RESID 30 (G): 0.525 ----- ----- -1.024 ----- 0.807 RESID 31 (G): 2.429 ----- ----- 0.258 ----- 0.258 RESID 32 (V): -1.751 -0.005 ----- -0.581 -0.454 0.200 RESID 33 (K): -0.266 -0.104 ----- 0.075 -0.640 0.311 RESID 34 (K): 0.123 -0.124 ----- 0.205 -0.098 0.751 RESID 35 (L): 0.003 0.114 ----- -0.480 -1.512 0.220 RESID 36 (L): 0.080 0.132 ----- -1.621 -1.267 0.278 RESID 37 (A): -0.843 0.069 ----- -0.971 -0.967 0.193 RESID 38 (A): -0.537 0.027 ----- 0.215 -1.482 -0.351 RESID 39 (A): 0.895 -0.409 ----- -1.336 -2.564 0.207 RESID 40 (N): -1.104 0.148 ----- -1.274 -0.123 0.039 RESID 41 (T): -2.795 0.267 ----- -1.994 1.159 0.057 RESID 42 (T): 3.377 -0.599 ----- 0.871 -1.433 0.917 RESID 43 (P): ----- 0.195 ----- -0.864 -1.177 ----- RESID 44 (D): -0.138 0.195 ----- -0.683 -0.258 -0.446 RESID 45 (R): 2.390 -0.184 ----- -0.506 -1.661 0.751 RESID 46 (Q): 1.493 -0.236 ----- 0.263 -0.661 0.438 RESID 47 (A): 0.336 0.386 ----- -0.804 -0.873 0.547 RESID 48 (A): 0.585 -0.096 ----- -0.055 -2.276 0.738 RESID 49 (C): -0.372 0.059 ----- -3.751 10.576 -0.946 RESID 50 (N): 2.322 0.016 ----- -0.148 0.539 0.199 RESID 51 (C): 0.253 0.361 ----- -7.027 9.731 0.905 RESID 52 (L): 2.358 0.102 ----- -0.611 -0.731 -0.130 RESID 53 (K): 1.352 0.164 ----- -0.805 0.435 0.079 RESID 54 (S): 1.295 -0.037 ----- 0.472 -0.995 0.122 RESID 55 (A): 1.614 -0.100 ----- -0.296 -2.087 1.133 RESID 56 (A): -0.704 -0.250 ----- 0.011 -2.148 -0.345 RESID 57 (G): -3.028 ----- ----- -0.133 ----- 0.120 RESID 58 (S): -0.562 -0.065 ----- 0.057 -0.207 0.009 RESID 59 (I): -0.667 -0.101 ----- 1.034 0.219 -0.104 RESID 60 (T): -0.286 -0.189 ----- 1.329 -0.764 -0.276 RESID 61 (K): -3.259 0.267 ----- -1.902 -0.633 -0.349 RESID 62 (L): -0.790 -0.230 ----- -0.352 -0.839 -0.615 RESID 63 (N): 3.168 -0.023 ----- -0.489 -2.235 0.528 RESID 64 (T): 1.345 -0.059 ----- -0.916 -1.459 -0.146 RESID 65 (N): 2.662 0.067 ----- -0.716 -1.492 0.133 RESID 66 (N): 4.663 0.023 ----- -1.090 -2.950 0.868 RESID 67 (A): -0.258 -0.123 ----- 0.537 -1.595 -0.011 RESID 68 (A): -1.918 -0.025 ----- -0.454 -1.700 -0.103 RESID 69 (A): -3.577 0.155 ----- -2.386 0.428 0.205 RESID 70 (L): -3.735 -0.095 ----- 0.075 -0.825 -0.289 RESID 71 (P): ----- -0.477 ----- 0.919 -1.246 ----- RESID 72 (G): -0.959 ----- ----- -0.364 ----- 0.449 RESID 73 (K): 1.431 -0.069 ----- -0.892 -0.848 0.370 RESID 74 (C): -1.952 0.303 ----- -7.740 8.055 0.029 RESID 75 (G): 1.821 ----- ----- 0.211 ----- 0.125 RESID 76 (V): -4.016 0.049 ----- -1.623 1.117 0.138 RESID 77 (N): -1.743 0.008 ----- 0.236 -1.414 0.427 RESID 78 (I): 3.920 0.162 ----- -0.303 1.985 -0.286 RESID 79 (P): ----- 0.323 ----- -1.296 -1.784 ----- RESID 80 (Y): -2.317 0.127 ----- -1.447 -0.862 -0.538 RESID 81 (K): -1.711 -0.090 ----- -1.589 -0.889 -0.169 RESID 82 (I): 5.406 -0.498 ----- 1.060 -1.129 0.843 RESID 83 (S): -0.402 -0.045 ----- -2.007 -0.668 -0.174 RESID 84 (T): 1.147 -0.126 ----- 0.298 -0.711 0.306 RESID 85 (T): -5.045 -0.163 ----- -0.044 -0.705 0.265 RESID 86 (T): 2.195 -0.547 ----- 1.495 -0.655 -0.775 RESID 87 (N): -0.451 0.035 ----- -1.083 -1.676 0.112 RESID 88 (C): 2.609 0.501 ----- -2.323 11.757 0.102 RESID 89 (N): -3.917 0.065 ----- -0.520 -0.657 0.299 RESID 90 (T): -6.207 0.064 ----- -1.119 0.022 -0.291 RESID 91 (V): -0.244 -0.347 ----- -0.809 -0.492 -0.289 RESID 92 (K): -1.383 -0.174 ----- -1.651 -0.546 -0.360 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 84 Average Difference: 0.149 +/- 2.451 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 100 Average Difference: -0.058 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.257 ppm Count: 91 Average Difference: 1.119 +/- 1.972 ppm DATA CS_STAT_INFO CB RMS: 3.319 ppm Count: 82 Average Difference: -0.197 +/- 3.334 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 84 Average Difference: -0.138 +/- 0.437 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 124.536 -3.492 RESID 2 (I): HA 4.322 4.322 4.090 0.232 RESID 2 (I): CA 58.816 58.816 61.797 -2.981 RESID 2 (I): CB 38.202 38.202 37.661 0.541 RESID 2 (I): H 8.570 8.570 8.497 0.073 RESID 3 (S): N 120.308 120.308 122.786 -2.478 RESID 3 (S): HA 4.785 4.785 4.423 0.362 RESID 3 (S): CA 55.188 55.188 59.570 -4.382 RESID 3 (S): CB 63.880 63.880 64.151 -0.271 RESID 3 (S): H 8.335 8.335 8.794 -0.459 RESID 4 (C): N 122.758 122.758 116.667 6.091 RESID 4 (C): HA 4.629 4.629 4.472 0.157 RESID 4 (C): CA 54.637 54.637 60.366 -5.729 RESID 4 (C): CB 32.296 32.296 27.661 4.635 RESID 4 (C): H 9.388 9.388 8.471 0.917 RESID 5 (G): N 110.873 110.873 110.214 0.659 RESID 5 (G): CA 46.355 46.355 48.042 -1.687 RESID 5 (G): H 8.836 8.836 8.937 -0.101 RESID 6 (A): N 125.059 125.059 120.566 4.493 RESID 6 (A): HA 4.266 4.266 4.087 0.179 RESID 6 (A): CA 53.833 53.833 53.627 0.206 RESID 6 (A): CB 17.580 17.580 18.423 -0.843 RESID 6 (A): H 7.591 7.591 8.068 -0.477 RESID 7 (V): N 117.520 117.520 117.602 -0.082 RESID 7 (V): HA 3.756 3.756 3.783 -0.027 RESID 7 (V): CA 65.367 65.367 65.730 -0.363 RESID 7 (V): CB 30.893 30.893 31.988 -1.095 RESID 7 (V): H 7.614 7.614 7.628 -0.014 RESID 8 (T): N 113.545 113.545 116.425 -2.880 RESID 8 (T): HA 3.742 3.742 3.973 -0.231 RESID 8 (T): CA 65.911 65.911 66.492 -0.581 RESID 8 (T): CB 67.643 67.643 68.376 -0.733 RESID 8 (T): H 8.337 8.337 7.987 0.350 RESID 9 (S): N 116.994 116.994 117.314 -0.320 RESID 9 (S): HA 4.302 4.302 4.157 0.145 RESID 9 (S): CA 61.027 61.027 61.217 -0.190 RESID 9 (S): CB 62.046 62.046 63.072 -1.026 RESID 9 (S): H 7.902 7.902 7.579 0.323 RESID 10 (D): N 122.236 122.236 120.277 1.959 RESID 10 (D): HA 4.496 4.496 4.661 -0.165 RESID 10 (D): CA 55.883 55.883 55.889 -0.006 RESID 10 (D): CB 38.121 38.121 41.019 -2.898 RESID 10 (D): H 8.357 8.357 7.747 0.610 RESID 11 (L): N 114.751 114.751 120.820 -6.069 RESID 11 (L): HA 4.310 4.310 4.021 0.289 RESID 11 (L): CA 53.691 53.691 57.404 -3.713 RESID 11 (L): CB 41.925 41.925 41.822 0.103 RESID 11 (L): H 7.721 7.721 7.315 0.406 RESID 12 (S): N 118.323 118.323 115.413 2.910 RESID 12 (S): HA 4.367 4.367 4.299 0.068 RESID 12 (S): CA 63.064 63.064 63.464 -0.400 RESID 12 (S): CB 61.381 61.381 60.946 0.435 RESID 12 (S): H 7.808 7.808 8.403 -0.595 RESID 13 (P): HA 4.774 4.774 4.375 0.399 RESID 13 (P): CA 64.150 64.150 64.866 -0.716 RESID 13 (P): CB 30.582 30.582 31.369 -0.787 RESID 14 (C): N 113.894 113.894 117.161 -3.267 RESID 14 (C): HA 4.901 4.901 4.631 0.270 RESID 14 (C): CA 53.613 53.613 59.990 -6.377 RESID 14 (C): CB 41.164 41.164 25.949 15.215 RESID 14 (C): H 8.800 8.800 7.664 1.136 RESID 15 (L): N 122.998 122.998 122.375 0.623 RESID 15 (L): HA 3.948 3.948 3.968 -0.020 RESID 15 (L): CA 59.269 59.269 59.231 0.038 RESID 15 (L): CB 40.337 40.337 41.707 -1.370 RESID 15 (L): H 8.037 8.037 7.542 0.495 RESID 16 (T): N 112.778 112.778 112.690 0.088 RESID 16 (T): HA 3.923 3.923 4.070 -0.147 RESID 16 (T): CA 65.499 65.499 66.297 -0.798 RESID 16 (T): CB 67.771 67.771 68.496 -0.725 RESID 16 (T): H 8.575 8.575 8.398 0.177 RESID 17 (Y): N 123.047 123.047 122.579 0.468 RESID 17 (Y): HA 4.440 4.440 4.455 -0.015 RESID 17 (Y): CA 58.730 58.730 59.938 -1.208 RESID 17 (Y): CB 38.669 38.669 38.775 -0.106 RESID 17 (Y): H 7.441 7.441 7.772 -0.331 RESID 18 (L): N 120.016 120.016 117.896 2.120 RESID 18 (L): HA 3.846 3.846 4.003 -0.157 RESID 18 (L): CA 56.594 56.594 56.561 0.033 RESID 18 (L): CB 40.792 40.792 41.681 -0.889 RESID 18 (L): H 8.878 8.878 8.567 0.311 RESID 19 (T): N 105.866 105.866 106.938 -1.072 RESID 19 (T): HA 4.776 4.776 4.395 0.381 RESID 19 (T): CA 60.526 60.526 62.430 -1.904 RESID 19 (T): CB 68.447 68.447 69.448 -1.001 RESID 19 (T): H 7.593 7.593 7.664 -0.071 RESID 20 (G): N 107.211 107.211 110.391 -3.180 RESID 20 (G): CA 44.570 44.570 44.898 -0.328 RESID 20 (G): H 7.718 7.718 7.564 0.154 RESID 21 (G): N 110.612 110.612 109.644 0.968 RESID 21 (G): CA 43.706 43.706 43.251 0.455 RESID 21 (G): H 8.399 8.399 8.123 0.276 RESID 22 (P): HA 4.640 4.640 4.476 0.164 RESID 22 (P): CA 62.058 62.058 63.430 -1.372 RESID 22 (P): CB 31.882 31.882 32.864 -0.982 RESID 23 (G): N 106.414 106.414 105.928 0.486 RESID 23 (G): CA 42.986 42.986 44.223 -1.237 RESID 23 (G): H 8.292 8.292 8.114 0.178 RESID 24 (P): HA 4.051 4.051 3.660 0.391 RESID 24 (P): CA 60.514 60.514 62.103 -1.589 RESID 24 (P): CB 33.201 33.201 32.052 1.149 RESID 25 (S): N 120.709 120.709 117.804 2.905 RESID 25 (S): HA 4.728 4.728 4.467 0.261 RESID 25 (S): CA 55.570 55.570 56.359 -0.789 RESID 25 (S): CB 62.287 62.287 62.106 0.181 RESID 25 (S): H 8.842 8.842 8.154 0.688 RESID 26 (P): HA 4.325 4.325 4.241 0.084 RESID 26 (P): CA 64.750 64.750 65.516 -0.766 RESID 26 (P): CB 30.837 30.837 31.980 -1.143 RESID 27 (Q): N 117.621 117.621 117.228 0.393 RESID 27 (Q): HA 4.146 4.146 4.073 0.073 RESID 27 (Q): CA 58.985 58.985 59.251 -0.266 RESID 27 (Q): CB 26.697 26.697 28.059 -1.362 RESID 27 (Q): H 8.622 8.622 8.942 -0.320 RESID 28 (C): N 119.880 119.880 118.668 1.212 RESID 28 (C): HA 4.381 4.381 4.206 0.175 RESID 28 (C): CA 58.300 58.300 61.573 -3.273 RESID 28 (C): CB 36.572 36.572 25.792 10.780 RESID 28 (C): H 8.107 8.107 8.074 0.033 RESID 29 (C): N 116.049 116.049 119.748 -3.699 RESID 29 (C): HA 4.676 4.676 4.067 0.609 RESID 29 (C): CA 54.207 54.207 63.280 -9.073 RESID 29 (C): CB 32.154 32.154 26.133 6.021 RESID 29 (C): H 8.279 8.279 7.905 0.374 RESID 30 (G): N 108.311 108.311 106.893 1.418 RESID 30 (G): CA 46.450 46.450 47.366 -0.916 RESID 30 (G): H 8.790 8.790 8.063 0.727 RESID 31 (G): N 112.061 112.061 110.176 1.885 RESID 31 (G): CA 46.754 46.754 46.174 0.580 RESID 31 (G): H 7.968 7.968 7.327 0.641 RESID 32 (V): N 121.447 121.447 123.193 -1.746 RESID 32 (V): HA 3.567 3.567 3.746 -0.179 RESID 32 (V): CA 65.906 65.906 66.128 -0.222 RESID 32 (V): CB 30.984 30.984 31.669 -0.685 RESID 32 (V): H 8.129 8.129 8.521 -0.392 RESID 33 (K): N 117.852 117.852 117.872 -0.020 RESID 33 (K): HA 3.867 3.867 3.961 -0.094 RESID 33 (K): CA 59.856 59.856 59.584 0.272 RESID 33 (K): CB 31.515 31.515 32.036 -0.521 RESID 33 (K): H 8.300 8.300 7.732 0.568 RESID 34 (K): N 120.312 120.312 119.607 0.705 RESID 34 (K): HA 4.012 4.012 4.083 -0.071 RESID 34 (K): CA 58.962 58.962 59.153 -0.191 RESID 34 (K): CB 32.139 32.139 32.357 -0.218 RESID 34 (K): H 7.940 7.940 7.397 0.543 RESID 35 (L): N 121.249 121.249 120.680 0.569 RESID 35 (L): HA 4.135 4.135 4.066 0.069 RESID 35 (L): CA 57.427 57.427 57.635 -0.208 RESID 35 (L): CB 40.642 40.642 42.137 -1.495 RESID 35 (L): H 7.904 7.904 7.583 0.321 RESID 36 (L): N 117.131 117.131 116.299 0.832 RESID 36 (L): HA 4.120 4.120 4.075 0.045 RESID 36 (L): CA 56.215 56.215 56.731 -0.516 RESID 36 (L): CB 40.640 40.640 42.266 -1.625 RESID 36 (L): H 7.889 7.889 7.565 0.324 RESID 37 (A): N 120.483 120.483 119.659 0.824 RESID 37 (A): HA 4.214 4.214 4.190 0.024 RESID 37 (A): CA 53.148 53.148 53.861 -0.713 RESID 37 (A): CB 17.492 17.492 18.987 -1.495 RESID 37 (A): H 7.970 7.970 7.593 0.377 RESID 38 (A): N 118.293 118.293 119.874 -1.581 RESID 38 (A): HA 4.276 4.276 4.319 -0.043 RESID 38 (A): CA 52.154 52.154 52.303 -0.149 RESID 38 (A): CB 18.077 18.077 19.399 -1.322 RESID 38 (A): H 7.363 7.363 7.746 -0.383 RESID 39 (A): N 121.254 121.254 120.785 0.469 RESID 39 (A): HA 4.518 4.518 4.486 0.032 RESID 39 (A): CA 49.935 49.935 51.542 -1.607 RESID 39 (A): CB 16.949 16.949 20.366 -3.417 RESID 39 (A): H 7.395 7.395 7.121 0.274 RESID 40 (N): N 119.862 119.862 120.874 -1.012 RESID 40 (N): HA 4.940 4.940 4.801 0.139 RESID 40 (N): CA 53.048 53.048 53.001 0.047 RESID 40 (N): CB 39.671 39.671 39.634 0.037 RESID 40 (N): H 8.763 8.763 8.817 -0.054 RESID 41 (T): N 108.589 108.589 113.615 -5.026 RESID 41 (T): HA 4.703 4.703 4.603 0.100 RESID 41 (T): CA 58.955 58.955 60.765 -1.810 RESID 41 (T): CB 71.590 71.590 70.323 1.267 RESID 41 (T): H 7.694 7.694 7.791 -0.097 RESID 42 (T): N 119.270 119.270 114.645 4.625 RESID 42 (T): HA 3.971 3.971 4.382 -0.411 RESID 42 (T): CA 68.368 68.368 67.424 0.944 RESID 42 (T): CB 65.706 65.706 66.846 -1.140 RESID 42 (T): H 9.330 9.330 8.342 0.988 RESID 43 (P): HA 4.405 4.405 4.052 0.353 RESID 43 (P): CA 65.149 65.149 66.740 -1.591 RESID 43 (P): CB 30.185 30.185 31.234 -1.049 RESID 44 (D): N 117.439 117.439 116.732 0.707 RESID 44 (D): HA 4.615 4.615 4.385 0.230 RESID 44 (D): CA 56.507 56.507 57.356 -0.849 RESID 44 (D): CB 39.964 39.964 40.415 -0.451 RESID 44 (D): H 7.353 7.353 7.761 -0.408 RESID 45 (R): N 122.345 122.345 119.384 2.961 RESID 45 (R): HA 3.831 3.831 4.049 -0.218 RESID 45 (R): CA 59.464 59.464 59.425 0.039 RESID 45 (R): CB 28.530 28.530 30.147 -1.617 RESID 45 (R): H 8.466 8.466 7.461 1.005 RESID 46 (Q): N 120.475 120.475 119.137 1.338 RESID 46 (Q): HA 3.764 3.764 4.012 -0.248 RESID 46 (Q): CA 58.848 58.848 59.192 -0.344 RESID 46 (Q): CB 27.261 27.261 28.628 -1.367 RESID 46 (Q): H 8.214 8.214 8.029 0.185 RESID 47 (A): N 122.392 122.392 122.141 0.251 RESID 47 (A): HA 4.272 4.272 3.885 0.387 RESID 47 (A): CA 54.427 54.427 55.133 -0.707 RESID 47 (A): CB 17.337 17.337 18.261 -0.924 RESID 47 (A): H 8.150 8.150 7.665 0.485 RESID 48 (A): N 121.429 121.429 120.431 0.998 RESID 48 (A): HA 3.790 3.790 3.947 -0.157 RESID 48 (A): CA 55.381 55.381 55.311 0.070 RESID 48 (A): CB 16.262 16.262 18.223 -1.961 RESID 48 (A): H 8.633 8.633 7.762 0.871 RESID 49 (C): N 117.491 117.491 118.006 -0.515 RESID 49 (C): HA 4.120 4.120 3.956 0.164 RESID 49 (C): CA 59.720 59.720 62.732 -3.012 RESID 49 (C): CB 35.772 35.772 24.819 10.953 RESID 49 (C): H 7.645 7.645 7.834 -0.189 RESID 50 (N): N 120.998 120.998 117.665 3.333 RESID 50 (N): HA 4.485 4.485 4.412 0.073 RESID 50 (N): CA 56.093 56.093 56.229 -0.136 RESID 50 (N): CB 38.101 38.101 37.423 0.678 RESID 50 (N): H 8.265 8.265 8.386 -0.121 RESID 51 (C): N 119.531 119.531 119.112 0.419 RESID 51 (C): HA 4.595 4.595 4.295 0.300 RESID 51 (C): CA 55.630 55.630 61.549 -5.919 RESID 51 (C): CB 35.660 35.660 26.201 9.459 RESID 51 (C): H 8.752 8.752 7.773 0.979 RESID 52 (L): N 123.746 123.746 122.730 1.016 RESID 52 (L): HA 4.016 4.016 3.883 0.133 RESID 52 (L): CA 57.636 57.636 58.173 -0.537 RESID 52 (L): CB 41.128 41.128 41.728 -0.600 RESID 52 (L): H 8.576 8.576 8.685 -0.109 RESID 53 (K): N 121.121 121.121 119.241 1.880 RESID 53 (K): HA 4.044 4.044 3.862 0.182 RESID 53 (K): CA 58.965 58.965 59.876 -0.911 RESID 53 (K): CB 32.663 32.663 32.182 0.481 RESID 53 (K): H 8.398 8.398 8.434 -0.036 RESID 54 (S): N 114.194 114.194 113.106 1.088 RESID 54 (S): HA 4.257 4.257 4.264 -0.007 RESID 54 (S): CA 60.520 60.520 60.696 -0.176 RESID 54 (S): CB 62.229 62.229 62.966 -0.737 RESID 54 (S): H 7.972 7.972 7.680 0.292 RESID 55 (A): N 124.997 124.997 123.774 1.223 RESID 55 (A): HA 4.138 4.138 4.114 0.024 RESID 55 (A): CA 54.118 54.118 54.605 -0.487 RESID 55 (A): CB 16.630 16.630 18.241 -1.611 RESID 55 (A): H 8.317 8.317 7.160 1.157 RESID 56 (A): N 119.526 119.526 120.473 -0.947 RESID 56 (A): HA 3.909 3.909 4.080 -0.171 RESID 56 (A): CA 54.220 54.220 54.517 -0.297 RESID 56 (A): CB 16.183 16.183 18.270 -2.087 RESID 56 (A): H 8.419 8.419 8.648 -0.229 RESID 57 (G): N 102.346 102.346 105.794 -3.448 RESID 57 (G): CA 45.331 45.331 46.140 -0.809 RESID 57 (G): H 7.766 7.766 7.758 0.008 RESID 58 (S): N 114.542 114.542 114.965 -0.423 RESID 58 (S): HA 4.570 4.570 4.563 0.007 RESID 58 (S): CA 58.053 58.053 58.156 -0.103 RESID 58 (S): CB 63.586 63.586 63.288 0.298 RESID 58 (S): H 7.644 7.644 7.688 -0.044 RESID 59 (I): N 123.033 123.033 124.502 -1.469 RESID 59 (I): HA 4.135 4.135 4.198 -0.063 RESID 59 (I): CA 60.213 60.213 59.361 0.853 RESID 59 (I): CB 37.490 37.490 37.461 0.029 RESID 59 (I): H 7.217 7.217 7.358 -0.141 RESID 60 (T): N 123.206 123.206 123.191 0.015 RESID 60 (T): HA 4.042 4.042 4.105 -0.063 RESID 60 (T): CA 64.017 64.017 63.292 0.725 RESID 60 (T): CB 68.029 68.029 69.000 -0.971 RESID 60 (T): H 8.316 8.316 8.797 -0.481 RESID 61 (K): N 120.529 120.529 122.545 -2.016 RESID 61 (K): HA 4.245 4.245 3.962 0.283 RESID 61 (K): CA 54.976 54.976 56.749 -1.773 RESID 61 (K): CB 29.834 29.834 31.233 -1.399 RESID 61 (K): H 8.363 8.363 8.520 -0.157 RESID 62 (L): N 120.294 120.294 120.760 -0.466 RESID 62 (L): HA 3.851 3.851 4.068 -0.217 RESID 62 (L): CA 55.417 55.417 55.865 -0.449 RESID 62 (L): CB 41.890 41.890 42.731 -0.841 RESID 62 (L): H 7.281 7.281 7.763 -0.482 RESID 63 (N): N 127.060 127.060 124.826 2.234 RESID 63 (N): HA 4.911 4.911 4.924 -0.013 RESID 63 (N): CA 51.736 51.736 52.033 -0.297 RESID 63 (N): CB 37.757 37.757 40.376 -2.619 RESID 63 (N): H 9.140 9.140 8.644 0.496 RESID 64 (T): N 120.092 120.092 120.277 -0.185 RESID 64 (T): HA 3.858 3.858 3.975 -0.117 RESID 64 (T): CA 64.785 64.785 65.453 -0.668 RESID 64 (T): CB 67.348 67.348 68.555 -1.207 RESID 64 (T): H 8.591 8.591 8.831 -0.240 RESID 65 (N): N 122.671 122.671 119.990 2.681 RESID 65 (N): HA 4.528 4.528 4.491 0.037 RESID 65 (N): CA 55.665 55.665 56.223 -0.558 RESID 65 (N): CB 36.803 36.803 38.317 -1.514 RESID 65 (N): H 8.214 8.214 8.067 0.147 RESID 66 (N): N 123.244 123.244 119.081 4.163 RESID 66 (N): HA 4.363 4.363 4.301 0.062 RESID 66 (N): CA 54.303 54.303 55.553 -1.250 RESID 66 (N): CB 34.749 34.749 37.785 -3.036 RESID 66 (N): H 8.554 8.554 7.795 0.759 RESID 67 (A): N 122.056 122.056 122.001 0.055 RESID 67 (A): HA 3.915 3.915 4.125 -0.210 RESID 67 (A): CA 55.051 55.051 54.823 0.228 RESID 67 (A): CB 16.949 16.949 18.236 -1.287 RESID 67 (A): H 8.247 8.247 8.127 0.120 RESID 68 (A): N 117.452 117.452 119.536 -2.084 RESID 68 (A): HA 4.289 4.289 4.084 0.205 RESID 68 (A): CA 53.535 53.535 54.189 -0.654 RESID 68 (A): CB 17.509 17.509 19.264 -1.755 RESID 68 (A): H 7.729 7.729 7.613 0.116 RESID 69 (A): N 118.674 118.674 121.693 -3.019 RESID 69 (A): HA 4.367 4.367 4.227 0.140 RESID 69 (A): CA 52.213 52.213 54.522 -2.309 RESID 69 (A): CB 18.770 18.770 18.316 0.454 RESID 69 (A): H 7.793 7.793 7.596 0.197 RESID 70 (L): N 117.440 117.440 121.970 -4.530 RESID 70 (L): HA 4.200 4.200 4.453 -0.253 RESID 70 (L): CA 60.036 60.036 59.473 0.563 RESID 70 (L): CB 38.800 38.800 39.787 -0.987 RESID 70 (L): H 7.622 7.622 7.790 -0.168 RESID 71 (P): HA 3.903 3.903 4.326 -0.423 RESID 71 (P): CA 66.495 66.495 65.612 0.883 RESID 71 (P): CB 29.877 29.877 31.134 -1.256 RESID 72 (G): N 106.133 106.133 107.146 -1.013 RESID 72 (G): CA 46.421 46.421 46.531 -0.109 RESID 72 (G): H 8.435 8.435 7.943 0.492 RESID 73 (K): N 121.515 121.515 119.789 1.726 RESID 73 (K): HA 4.197 4.197 4.251 -0.054 RESID 73 (K): CA 57.499 57.499 58.069 -0.570 RESID 73 (K): CB 31.999 31.999 32.537 -0.538 RESID 73 (K): H 8.409 8.409 8.167 0.242 RESID 74 (C): N 114.783 114.783 116.788 -2.005 RESID 74 (C): HA 4.949 4.949 4.550 0.399 RESID 74 (C): CA 51.661 51.661 58.817 -7.156 RESID 74 (C): CB 34.763 34.763 26.104 8.659 RESID 74 (C): H 7.848 7.848 7.800 0.048 RESID 75 (G): N 109.635 109.635 108.627 1.008 RESID 75 (G): CA 45.896 45.896 45.858 0.038 RESID 75 (G): H 7.958 7.958 7.747 0.211 RESID 76 (V): N 115.877 115.877 119.528 -3.651 RESID 76 (V): HA 4.457 4.457 4.238 0.219 RESID 76 (V): CA 58.986 58.986 60.288 -1.302 RESID 76 (V): CB 33.598 33.598 32.487 1.111 RESID 76 (V): H 8.156 8.156 7.777 0.379 RESID 77 (N): N 121.422 121.422 126.011 -4.589 RESID 77 (N): HA 4.829 4.829 4.749 0.080 RESID 77 (N): CA 51.789 51.789 53.278 -1.489 RESID 77 (N): CB 39.118 39.118 39.681 -0.563 RESID 77 (N): H 8.398 8.398 8.021 0.377 RESID 78 (I): N 119.375 119.375 118.540 0.835 RESID 78 (I): HA 4.640 4.640 4.364 0.276 RESID 78 (I): CA 57.185 57.185 56.948 0.237 RESID 78 (I): CB 39.656 39.656 37.495 2.161 RESID 78 (I): H 8.022 8.022 8.190 -0.168 RESID 79 (P): HA 4.601 4.601 4.334 0.267 RESID 79 (P): CA 62.877 62.877 64.021 -1.144 RESID 79 (P): CB 29.833 29.833 31.839 -2.006 RESID 80 (Y): N 115.555 115.555 116.616 -1.061 RESID 80 (Y): HA 4.782 4.782 4.856 -0.074 RESID 80 (Y): CA 54.030 54.030 55.135 -1.105 RESID 80 (Y): CB 39.347 39.347 39.447 -0.100 RESID 80 (Y): H 6.743 6.743 6.957 -0.214 RESID 81 (K): N 117.339 117.339 121.340 -4.001 RESID 81 (K): HA 4.502 4.502 4.525 -0.023 RESID 81 (K): CA 53.866 53.866 56.030 -2.164 RESID 81 (K): CB 33.442 33.442 34.214 -0.772 RESID 81 (K): H 8.334 8.334 8.585 -0.251 RESID 82 (I): N 126.103 126.103 119.532 6.571 RESID 82 (I): HA 3.972 3.972 4.417 -0.445 RESID 82 (I): CA 61.457 61.457 60.907 0.550 RESID 82 (I): CB 35.692 35.692 38.642 -2.950 RESID 82 (I): H 9.201 9.201 8.579 0.622 RESID 83 (S): N 119.780 119.780 119.781 -0.001 RESID 83 (S): HA 4.570 4.570 4.572 -0.002 RESID 83 (S): CA 55.560 55.560 57.889 -2.329 RESID 83 (S): CB 63.852 63.852 65.270 -1.418 RESID 83 (S): H 7.421 7.421 8.211 -0.790 RESID 84 (T): N 113.742 113.742 115.382 -1.640 RESID 84 (T): HA 4.240 4.240 4.276 -0.036 RESID 84 (T): CA 63.400 63.400 64.170 -0.770 RESID 84 (T): CB 67.971 67.971 68.582 -0.611 RESID 84 (T): H 8.703 8.703 8.564 0.139 RESID 85 (T): N 108.994 108.994 113.295 -4.301 RESID 85 (T): HA 4.441 4.441 4.548 -0.107 RESID 85 (T): CA 60.606 60.606 61.083 -0.477 RESID 85 (T): CB 68.446 68.446 69.263 -0.817 RESID 85 (T): H 8.034 8.034 7.760 0.274 RESID 86 (T): N 120.666 120.666 118.500 2.166 RESID 86 (T): HA 3.869 3.869 4.383 -0.514 RESID 86 (T): CA 63.395 63.395 62.086 1.309 RESID 86 (T): CB 69.597 69.597 70.233 -0.636 RESID 86 (T): H 7.094 7.094 7.469 -0.375 RESID 87 (N): N 124.625 124.625 122.611 2.014 RESID 87 (N): HA 4.864 4.864 4.861 0.003 RESID 87 (N): CA 50.689 50.689 51.978 -1.289 RESID 87 (N): CB 37.072 37.072 39.160 -2.087 RESID 87 (N): H 8.758 8.758 8.568 0.190 RESID 88 (C): N 123.141 123.141 123.741 -0.600 RESID 88 (C): HA 4.283 4.283 4.238 0.045 RESID 88 (C): CA 55.921 55.921 60.321 -4.400 RESID 88 (C): CB 38.389 38.389 26.063 12.326 RESID 88 (C): H 8.787 8.787 9.032 -0.245 RESID 89 (N): N 115.215 115.215 117.250 -2.035 RESID 89 (N): HA 4.640 4.640 4.486 0.154 RESID 89 (N): CA 54.137 54.137 55.026 -0.889 RESID 89 (N): CB 37.733 37.733 38.599 -0.866 RESID 89 (N): H 8.354 8.354 8.160 0.194 RESID 90 (T): N 107.951 107.951 110.282 -2.331 RESID 90 (T): HA 4.436 4.436 4.338 0.097 RESID 90 (T): CA 60.400 60.400 61.373 -0.973 RESID 90 (T): CB 68.312 68.312 69.027 -0.715 RESID 90 (T): H 7.426 7.426 7.315 0.111 RESID 91 (V): N 122.911 122.911 122.696 0.215 RESID 91 (V): HA 3.757 3.757 4.204 -0.447 RESID 91 (V): CA 61.847 61.847 61.558 0.289 RESID 91 (V): CB 31.984 31.984 32.886 -0.903 RESID 91 (V): H 6.937 6.937 7.565 -0.628 RESID 92 (K): N 126.987 126.987 127.392 -0.405 RESID 92 (K): HA 4.381 4.381 4.473 -0.092 RESID 92 (K): CA 54.742 54.742 55.943 -1.201 RESID 92 (K): CB 31.422 31.422 32.019 -0.597 RESID 92 (K): H 8.204 8.204 8.465 -0.261 N HA C CA CB H RESID 3 (S): -2.478 0.362 ----- -4.382 -0.271 -0.459 RESID 4 (C): 6.091 0.157 ----- -5.729 4.635 0.917 RESID 5 (G): 0.659 ----- ----- -1.687 ----- -0.101 RESID 6 (A): 4.493 0.179 ----- 0.206 -0.843 -0.477 RESID 7 (V): -0.082 -0.027 ----- -0.363 -1.095 -0.014 RESID 8 (T): -2.880 -0.231 ----- -0.581 -0.733 0.350 RESID 9 (S): -0.320 0.145 ----- -0.190 -1.026 0.323 RESID 10 (D): 1.959 -0.165 ----- -0.006 -2.898 0.610 RESID 11 (L): -6.069 0.289 ----- -3.713 0.103 0.406 RESID 12 (S): 2.910 0.068 ----- -0.400 0.435 -0.595 RESID 13 (P): ----- 0.399 ----- -0.716 -0.787 ----- RESID 14 (C): -3.267 0.270 ----- -6.377 15.215 1.136 RESID 15 (L): 0.623 -0.020 ----- 0.038 -1.370 0.495 RESID 16 (T): 0.088 -0.147 ----- -0.798 -0.725 0.177 RESID 17 (Y): 0.468 -0.015 ----- -1.208 -0.106 -0.331 RESID 18 (L): 2.120 -0.157 ----- 0.033 -0.889 0.311 RESID 19 (T): -1.072 0.381 ----- -1.904 -1.001 -0.071 RESID 20 (G): -3.180 ----- ----- -0.328 ----- 0.154 RESID 21 (G): 0.968 ----- ----- 0.455 ----- 0.276 RESID 22 (P): ----- 0.164 ----- -1.372 -0.982 ----- RESID 23 (G): 0.486 ----- ----- -1.237 ----- 0.178 RESID 24 (P): ----- 0.391 ----- -1.589 1.149 ----- RESID 25 (S): 2.905 0.261 ----- -0.789 0.181 0.688 RESID 26 (P): ----- 0.084 ----- -0.766 -1.143 ----- RESID 27 (Q): 0.393 0.073 ----- -0.266 -1.362 -0.320 RESID 28 (C): 1.212 0.175 ----- -3.273 10.780 0.033 RESID 29 (C): -3.699 0.609 ----- -9.073 6.021 0.374 RESID 30 (G): 1.418 ----- ----- -0.916 ----- 0.727 RESID 31 (G): 1.885 ----- ----- 0.580 ----- 0.641 RESID 32 (V): -1.746 -0.179 ----- -0.222 -0.685 -0.392 RESID 33 (K): -0.020 -0.094 ----- 0.272 -0.521 0.568 RESID 34 (K): 0.705 -0.071 ----- -0.191 -0.218 0.543 RESID 35 (L): 0.569 0.069 ----- -0.208 -1.495 0.321 RESID 36 (L): 0.832 0.045 ----- -0.516 -1.625 0.324 RESID 37 (A): 0.824 0.024 ----- -0.713 -1.495 0.377 RESID 38 (A): -1.581 -0.043 ----- -0.149 -1.322 -0.383 RESID 39 (A): 0.469 0.032 ----- -1.607 -3.417 0.274 RESID 40 (N): -1.012 0.139 ----- 0.047 0.037 -0.054 RESID 41 (T): -5.026 0.100 ----- -1.810 1.267 -0.097 RESID 42 (T): 4.625 -0.411 ----- 0.944 -1.140 0.988 RESID 43 (P): ----- 0.353 ----- -1.591 -1.049 ----- RESID 44 (D): 0.707 0.230 ----- -0.849 -0.451 -0.408 RESID 45 (R): 2.961 -0.218 ----- 0.039 -1.617 1.005 RESID 46 (Q): 1.338 -0.248 ----- -0.344 -1.367 0.185 RESID 47 (A): 0.251 0.387 ----- -0.707 -0.924 0.485 RESID 48 (A): 0.998 -0.157 ----- 0.070 -1.961 0.871 RESID 49 (C): -0.515 0.164 ----- -3.012 10.953 -0.189 RESID 50 (N): 3.333 0.073 ----- -0.136 0.678 -0.121 RESID 51 (C): 0.419 0.300 ----- -5.919 9.459 0.979 RESID 52 (L): 1.016 0.133 ----- -0.537 -0.600 -0.109 RESID 53 (K): 1.880 0.182 ----- -0.911 0.481 -0.036 RESID 54 (S): 1.088 -0.007 ----- -0.176 -0.737 0.292 RESID 55 (A): 1.223 0.024 ----- -0.487 -1.611 1.157 RESID 56 (A): -0.947 -0.171 ----- -0.297 -2.087 -0.229 RESID 57 (G): -3.448 ----- ----- -0.809 ----- 0.008 RESID 58 (S): -0.423 0.007 ----- -0.103 0.298 -0.044 RESID 59 (I): -1.469 -0.063 ----- 0.853 0.029 -0.141 RESID 60 (T): 0.015 -0.063 ----- 0.725 -0.971 -0.481 RESID 61 (K): -2.016 0.283 ----- -1.773 -1.399 -0.157 RESID 62 (L): -0.466 -0.217 ----- -0.449 -0.841 -0.482 RESID 63 (N): 2.234 -0.013 ----- -0.297 -2.619 0.496 RESID 64 (T): -0.185 -0.117 ----- -0.668 -1.207 -0.240 RESID 65 (N): 2.681 0.037 ----- -0.558 -1.514 0.147 RESID 66 (N): 4.163 0.062 ----- -1.250 -3.036 0.759 RESID 67 (A): 0.055 -0.210 ----- 0.228 -1.287 0.120 RESID 68 (A): -2.084 0.205 ----- -0.654 -1.755 0.116 RESID 69 (A): -3.019 0.140 ----- -2.309 0.454 0.197 RESID 70 (L): -4.530 -0.253 ----- 0.563 -0.987 -0.168 RESID 71 (P): ----- -0.423 ----- 0.883 -1.256 ----- RESID 72 (G): -1.013 ----- ----- -0.109 ----- 0.492 RESID 73 (K): 1.726 -0.054 ----- -0.570 -0.538 0.242 RESID 74 (C): -2.005 0.399 ----- -7.156 8.659 0.048 RESID 75 (G): 1.008 ----- ----- 0.038 ----- 0.211 RESID 76 (V): -3.651 0.219 ----- -1.302 1.111 0.379 RESID 77 (N): -4.589 0.080 ----- -1.489 -0.563 0.377 RESID 78 (I): 0.835 0.276 ----- 0.237 2.161 -0.168 RESID 79 (P): ----- 0.267 ----- -1.144 -2.006 ----- RESID 80 (Y): -1.061 -0.074 ----- -1.105 -0.100 -0.214 RESID 81 (K): -4.001 -0.023 ----- -2.164 -0.772 -0.251 RESID 82 (I): 6.571 -0.445 ----- 0.550 -2.950 0.622 RESID 83 (S): -0.001 -0.002 ----- -2.329 -1.418 -0.790 RESID 84 (T): -1.640 -0.036 ----- -0.770 -0.611 0.139 RESID 85 (T): -4.301 -0.107 ----- -0.477 -0.817 0.274 RESID 86 (T): 2.166 -0.514 ----- 1.309 -0.636 -0.375 RESID 87 (N): 2.014 0.003 ----- -1.289 -2.087 0.190 RESID 88 (C): -0.600 0.045 ----- -4.400 12.326 -0.245 RESID 89 (N): -2.035 0.154 ----- -0.889 -0.866 0.194 RESID 90 (T): -2.331 0.097 ----- -0.973 -0.715 0.111 RESID 91 (V): 0.215 -0.447 ----- 0.289 -0.903 -0.628 RESID 92 (K): -0.405 -0.092 ----- -1.201 -0.597 -0.261 DATA CS_STAT_INFO N RMS: 2.452 ppm Count: 84 Average Difference: 0.084 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 100 Average Difference: -0.065 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.081 ppm Count: 91 Average Difference: 1.087 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 3.437 ppm Count: 82 Average Difference: -0.183 +/- 3.454 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 84 Average Difference: -0.147 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.387 -2.343 RESID 2 (I): HA 4.322 4.322 4.099 0.223 RESID 2 (I): CA 58.816 58.816 61.716 -2.900 RESID 2 (I): CB 38.202 38.202 37.668 0.534 RESID 2 (I): H 8.570 8.570 8.420 0.150 RESID 3 (S): N 120.308 120.308 123.464 -3.156 RESID 3 (S): HA 4.785 4.785 4.451 0.334 RESID 3 (S): CA 55.188 55.188 59.444 -4.256 RESID 3 (S): CB 63.880 63.880 64.336 -0.456 RESID 3 (S): H 8.335 8.335 8.887 -0.552 RESID 4 (C): N 122.758 122.758 117.234 5.524 RESID 4 (C): HA 4.629 4.629 4.577 0.052 RESID 4 (C): CA 54.637 54.637 59.339 -4.702 RESID 4 (C): CB 32.296 32.296 28.449 3.847 RESID 4 (C): H 9.388 9.388 8.362 1.026 RESID 5 (G): N 110.873 110.873 110.030 0.843 RESID 5 (G): CA 46.355 46.355 48.141 -1.786 RESID 5 (G): H 8.836 8.836 8.665 0.171 RESID 6 (A): N 125.059 125.059 121.182 3.877 RESID 6 (A): HA 4.266 4.266 4.152 0.114 RESID 6 (A): CA 53.833 53.833 53.651 0.182 RESID 6 (A): CB 17.580 17.580 18.650 -1.070 RESID 6 (A): H 7.591 7.591 7.998 -0.407 RESID 7 (V): N 117.520 117.520 118.869 -1.349 RESID 7 (V): HA 3.756 3.756 3.818 -0.062 RESID 7 (V): CA 65.367 65.367 64.249 1.118 RESID 7 (V): CB 30.893 30.893 31.422 -0.529 RESID 7 (V): H 7.614 7.614 7.387 0.227 RESID 8 (T): N 113.545 113.545 116.762 -3.217 RESID 8 (T): HA 3.742 3.742 3.948 -0.206 RESID 8 (T): CA 65.911 65.911 66.691 -0.780 RESID 8 (T): CB 67.643 67.643 68.382 -0.739 RESID 8 (T): H 8.337 8.337 8.374 -0.037 RESID 9 (S): N 116.994 116.994 116.688 0.306 RESID 9 (S): HA 4.302 4.302 4.216 0.086 RESID 9 (S): CA 61.027 61.027 61.584 -0.557 RESID 9 (S): CB 62.046 62.046 63.066 -1.020 RESID 9 (S): H 7.902 7.902 7.685 0.217 RESID 10 (D): N 122.236 122.236 119.829 2.407 RESID 10 (D): HA 4.496 4.496 4.565 -0.069 RESID 10 (D): CA 55.883 55.883 56.254 -0.371 RESID 10 (D): CB 38.121 38.121 40.681 -2.559 RESID 10 (D): H 8.357 8.357 8.021 0.336 RESID 11 (L): N 114.751 114.751 120.935 -6.184 RESID 11 (L): HA 4.310 4.310 3.959 0.351 RESID 11 (L): CA 53.691 53.691 57.652 -3.961 RESID 11 (L): CB 41.925 41.925 41.710 0.215 RESID 11 (L): H 7.721 7.721 7.434 0.287 RESID 12 (S): N 118.323 118.323 115.345 2.978 RESID 12 (S): HA 4.367 4.367 4.281 0.086 RESID 12 (S): CA 63.064 63.064 63.910 -0.846 RESID 12 (S): CB 61.381 61.381 61.137 0.244 RESID 12 (S): H 7.808 7.808 7.874 -0.066 RESID 13 (P): HA 4.774 4.774 4.393 0.381 RESID 13 (P): CA 64.150 64.150 64.553 -0.403 RESID 13 (P): CB 30.582 30.582 31.567 -0.985 RESID 14 (C): N 113.894 113.894 117.611 -3.717 RESID 14 (C): HA 4.901 4.901 4.503 0.398 RESID 14 (C): CA 53.613 53.613 60.675 -7.062 RESID 14 (C): CB 41.164 41.164 26.410 14.754 RESID 14 (C): H 8.800 8.800 7.650 1.150 RESID 15 (L): N 122.998 122.998 122.492 0.506 RESID 15 (L): HA 3.948 3.948 3.909 0.039 RESID 15 (L): CA 59.269 59.269 58.623 0.646 RESID 15 (L): CB 40.337 40.337 41.734 -1.397 RESID 15 (L): H 8.037 8.037 8.334 -0.297 RESID 16 (T): N 112.778 112.778 113.503 -0.725 RESID 16 (T): HA 3.923 3.923 3.967 -0.044 RESID 16 (T): CA 65.499 65.499 66.834 -1.335 RESID 16 (T): CB 67.771 67.771 68.568 -0.797 RESID 16 (T): H 8.575 8.575 7.755 0.820 RESID 17 (Y): N 123.047 123.047 121.698 1.349 RESID 17 (Y): HA 4.440 4.440 4.485 -0.045 RESID 17 (Y): CA 58.730 58.730 59.966 -1.236 RESID 17 (Y): CB 38.669 38.669 38.503 0.166 RESID 17 (Y): H 7.441 7.441 7.906 -0.465 RESID 18 (L): N 120.016 120.016 118.475 1.541 RESID 18 (L): HA 3.846 3.846 3.907 -0.061 RESID 18 (L): CA 56.594 56.594 56.730 -0.136 RESID 18 (L): CB 40.792 40.792 41.724 -0.932 RESID 18 (L): H 8.878 8.878 8.343 0.535 RESID 19 (T): N 105.866 105.866 107.201 -1.335 RESID 19 (T): HA 4.776 4.776 4.320 0.456 RESID 19 (T): CA 60.526 60.526 62.413 -1.887 RESID 19 (T): CB 68.447 68.447 69.683 -1.236 RESID 19 (T): H 7.593 7.593 7.785 -0.192 RESID 20 (G): N 107.211 107.211 108.825 -1.614 RESID 20 (G): CA 44.570 44.570 44.751 -0.181 RESID 20 (G): H 7.718 7.718 7.548 0.170 RESID 21 (G): N 110.612 110.612 110.469 0.143 RESID 21 (G): CA 43.706 43.706 43.610 0.096 RESID 21 (G): H 8.399 8.399 7.853 0.546 RESID 22 (P): HA 4.640 4.640 4.508 0.132 RESID 22 (P): CA 62.058 62.058 63.637 -1.579 RESID 22 (P): CB 31.882 31.882 32.354 -0.472 RESID 23 (G): N 106.414 106.414 108.388 -1.974 RESID 23 (G): CA 42.986 42.986 44.373 -1.387 RESID 23 (G): H 8.292 8.292 7.915 0.377 RESID 24 (P): HA 4.051 4.051 3.700 0.351 RESID 24 (P): CA 60.514 60.514 62.136 -1.623 RESID 24 (P): CB 33.201 33.201 31.911 1.290 RESID 25 (S): N 120.709 120.709 119.863 0.846 RESID 25 (S): HA 4.728 4.728 4.503 0.225 RESID 25 (S): CA 55.570 55.570 56.398 -0.828 RESID 25 (S): CB 62.287 62.287 63.701 -1.414 RESID 25 (S): H 8.842 8.842 8.248 0.594 RESID 26 (P): HA 4.325 4.325 4.271 0.054 RESID 26 (P): CA 64.750 64.750 65.211 -0.461 RESID 26 (P): CB 30.837 30.837 31.996 -1.159 RESID 27 (Q): N 117.621 117.621 118.401 -0.780 RESID 27 (Q): HA 4.146 4.146 4.101 0.045 RESID 27 (Q): CA 58.985 58.985 58.781 0.204 RESID 27 (Q): CB 26.697 26.697 28.213 -1.516 RESID 27 (Q): H 8.622 8.622 8.262 0.360 RESID 28 (C): N 119.880 119.880 119.728 0.152 RESID 28 (C): HA 4.381 4.381 4.152 0.229 RESID 28 (C): CA 58.300 58.300 62.203 -3.903 RESID 28 (C): CB 36.572 36.572 25.951 10.621 RESID 28 (C): H 8.107 8.107 7.986 0.121 RESID 29 (C): N 116.049 116.049 120.068 -4.019 RESID 29 (C): HA 4.676 4.676 4.068 0.608 RESID 29 (C): CA 54.207 54.207 63.494 -9.287 RESID 29 (C): CB 32.154 32.154 26.098 6.056 RESID 29 (C): H 8.279 8.279 7.887 0.392 RESID 30 (G): N 108.311 108.311 107.381 0.930 RESID 30 (G): CA 46.450 46.450 47.333 -0.883 RESID 30 (G): H 8.790 8.790 7.994 0.796 RESID 31 (G): N 112.061 112.061 109.972 2.089 RESID 31 (G): CA 46.754 46.754 46.600 0.154 RESID 31 (G): H 7.968 7.968 7.633 0.335 RESID 32 (V): N 121.447 121.447 123.051 -1.604 RESID 32 (V): HA 3.567 3.567 3.560 0.007 RESID 32 (V): CA 65.906 65.906 66.265 -0.359 RESID 32 (V): CB 30.984 30.984 31.218 -0.234 RESID 32 (V): H 8.129 8.129 8.387 -0.258 RESID 33 (K): N 117.852 117.852 118.419 -0.567 RESID 33 (K): HA 3.867 3.867 3.932 -0.065 RESID 33 (K): CA 59.856 59.856 59.522 0.334 RESID 33 (K): CB 31.515 31.515 31.978 -0.463 RESID 33 (K): H 8.300 8.300 7.862 0.438 RESID 34 (K): N 120.312 120.312 120.712 -0.400 RESID 34 (K): HA 4.012 4.012 4.115 -0.103 RESID 34 (K): CA 58.962 58.962 59.080 -0.118 RESID 34 (K): CB 32.139 32.139 32.302 -0.163 RESID 34 (K): H 7.940 7.940 7.423 0.517 RESID 35 (L): N 121.249 121.249 120.869 0.380 RESID 35 (L): HA 4.135 4.135 4.018 0.117 RESID 35 (L): CA 57.427 57.427 57.882 -0.455 RESID 35 (L): CB 40.642 40.642 42.107 -1.465 RESID 35 (L): H 7.904 7.904 7.792 0.112 RESID 36 (L): N 117.131 117.131 117.128 0.003 RESID 36 (L): HA 4.120 4.120 4.038 0.082 RESID 36 (L): CA 56.215 56.215 57.259 -1.044 RESID 36 (L): CB 40.640 40.640 42.028 -1.388 RESID 36 (L): H 7.889 7.889 7.603 0.286 RESID 37 (A): N 120.483 120.483 121.148 -0.665 RESID 37 (A): HA 4.214 4.214 4.131 0.083 RESID 37 (A): CA 53.148 53.148 53.853 -0.705 RESID 37 (A): CB 17.492 17.492 18.589 -1.097 RESID 37 (A): H 7.970 7.970 7.808 0.162 RESID 38 (A): N 118.293 118.293 119.298 -1.005 RESID 38 (A): HA 4.276 4.276 4.260 0.016 RESID 38 (A): CA 52.154 52.154 52.840 -0.686 RESID 38 (A): CB 18.077 18.077 19.336 -1.259 RESID 38 (A): H 7.363 7.363 7.561 -0.198 RESID 39 (A): N 121.254 121.254 120.826 0.428 RESID 39 (A): HA 4.518 4.518 4.541 -0.023 RESID 39 (A): CA 49.935 49.935 50.776 -0.841 RESID 39 (A): CB 16.949 16.949 19.043 -2.094 RESID 39 (A): H 7.395 7.395 7.104 0.291 RESID 40 (N): N 119.862 119.862 119.262 0.600 RESID 40 (N): HA 4.940 4.940 4.512 0.428 RESID 40 (N): CA 53.048 53.048 54.379 -1.331 RESID 40 (N): CB 39.671 39.671 38.869 0.802 RESID 40 (N): H 8.763 8.763 8.619 0.144 RESID 41 (T): N 108.589 108.589 108.789 -0.200 RESID 41 (T): HA 4.703 4.703 4.670 0.033 RESID 41 (T): CA 58.955 58.955 60.560 -1.605 RESID 41 (T): CB 71.590 71.590 71.169 0.421 RESID 41 (T): H 7.694 7.694 7.543 0.151 RESID 42 (T): N 119.270 119.270 114.974 4.296 RESID 42 (T): HA 3.971 3.971 4.434 -0.463 RESID 42 (T): CA 68.368 68.368 67.277 1.091 RESID 42 (T): CB 65.706 65.706 66.609 -0.903 RESID 42 (T): H 9.330 9.330 8.452 0.878 RESID 43 (P): HA 4.405 4.405 4.179 0.226 RESID 43 (P): CA 65.149 65.149 66.337 -1.188 RESID 43 (P): CB 30.185 30.185 31.412 -1.227 RESID 44 (D): N 117.439 117.439 116.454 0.985 RESID 44 (D): HA 4.615 4.615 4.411 0.204 RESID 44 (D): CA 56.507 56.507 57.303 -0.796 RESID 44 (D): CB 39.964 39.964 40.283 -0.319 RESID 44 (D): H 7.353 7.353 7.745 -0.392 RESID 45 (R): N 122.345 122.345 118.873 3.472 RESID 45 (R): HA 3.831 3.831 3.973 -0.142 RESID 45 (R): CA 59.464 59.464 58.525 0.939 RESID 45 (R): CB 28.530 28.530 29.709 -1.179 RESID 45 (R): H 8.466 8.466 7.445 1.021 RESID 46 (Q): N 120.475 120.475 119.092 1.383 RESID 46 (Q): HA 3.764 3.764 4.020 -0.256 RESID 46 (Q): CA 58.848 58.848 59.102 -0.254 RESID 46 (Q): CB 27.261 27.261 28.626 -1.365 RESID 46 (Q): H 8.214 8.214 8.357 -0.143 RESID 47 (A): N 122.392 122.392 122.265 0.127 RESID 47 (A): HA 4.272 4.272 3.875 0.397 RESID 47 (A): CA 54.427 54.427 55.206 -0.779 RESID 47 (A): CB 17.337 17.337 18.181 -0.844 RESID 47 (A): H 8.150 8.150 7.551 0.599 RESID 48 (A): N 121.429 121.429 120.505 0.924 RESID 48 (A): HA 3.790 3.790 3.872 -0.082 RESID 48 (A): CA 55.381 55.381 55.381 0.000 RESID 48 (A): CB 16.262 16.262 18.364 -2.102 RESID 48 (A): H 8.633 8.633 7.671 0.962 RESID 49 (C): N 117.491 117.491 117.897 -0.406 RESID 49 (C): HA 4.120 4.120 4.024 0.096 RESID 49 (C): CA 59.720 59.720 63.310 -3.590 RESID 49 (C): CB 35.772 35.772 25.249 10.523 RESID 49 (C): H 7.645 7.645 8.157 -0.512 RESID 50 (N): N 120.998 120.998 117.980 3.018 RESID 50 (N): HA 4.485 4.485 4.517 -0.032 RESID 50 (N): CA 56.093 56.093 56.070 0.023 RESID 50 (N): CB 38.101 38.101 37.305 0.796 RESID 50 (N): H 8.265 8.265 8.298 -0.033 RESID 51 (C): N 119.531 119.531 119.440 0.091 RESID 51 (C): HA 4.595 4.595 4.258 0.337 RESID 51 (C): CA 55.630 55.630 62.029 -6.399 RESID 51 (C): CB 35.660 35.660 26.320 9.340 RESID 51 (C): H 8.752 8.752 7.768 0.984 RESID 52 (L): N 123.746 123.746 121.312 2.434 RESID 52 (L): HA 4.016 4.016 3.913 0.103 RESID 52 (L): CA 57.636 57.636 58.260 -0.624 RESID 52 (L): CB 41.128 41.128 41.872 -0.744 RESID 52 (L): H 8.576 8.576 8.650 -0.074 RESID 53 (K): N 121.121 121.121 119.387 1.734 RESID 53 (K): HA 4.044 4.044 3.905 0.139 RESID 53 (K): CA 58.965 58.965 59.767 -0.802 RESID 53 (K): CB 32.663 32.663 32.219 0.444 RESID 53 (K): H 8.398 8.398 8.534 -0.136 RESID 54 (S): N 114.194 114.194 114.068 0.126 RESID 54 (S): HA 4.257 4.257 4.288 -0.031 RESID 54 (S): CA 60.520 60.520 60.968 -0.448 RESID 54 (S): CB 62.229 62.229 62.813 -0.584 RESID 54 (S): H 7.972 7.972 7.815 0.157 RESID 55 (A): N 124.997 124.997 124.337 0.660 RESID 55 (A): HA 4.138 4.138 4.218 -0.080 RESID 55 (A): CA 54.118 54.118 54.634 -0.516 RESID 55 (A): CB 16.630 16.630 18.412 -1.782 RESID 55 (A): H 8.317 8.317 7.138 1.179 RESID 56 (A): N 119.526 119.526 120.276 -0.750 RESID 56 (A): HA 3.909 3.909 4.151 -0.242 RESID 56 (A): CA 54.220 54.220 54.295 -0.075 RESID 56 (A): CB 16.183 16.183 18.352 -2.168 RESID 56 (A): H 8.419 8.419 8.741 -0.322 RESID 57 (G): N 102.346 102.346 105.236 -2.890 RESID 57 (G): CA 45.331 45.331 45.634 -0.303 RESID 57 (G): H 7.766 7.766 7.674 0.092 RESID 58 (S): N 114.542 114.542 114.766 -0.224 RESID 58 (S): HA 4.570 4.570 4.544 0.026 RESID 58 (S): CA 58.053 58.053 57.490 0.563 RESID 58 (S): CB 63.586 63.586 63.532 0.054 RESID 58 (S): H 7.644 7.644 7.634 0.010 RESID 59 (I): N 123.033 123.033 125.204 -2.171 RESID 59 (I): HA 4.135 4.135 4.181 -0.046 RESID 59 (I): CA 60.213 60.213 59.515 0.698 RESID 59 (I): CB 37.490 37.490 36.610 0.880 RESID 59 (I): H 7.217 7.217 7.410 -0.193 RESID 60 (T): N 123.206 123.206 122.572 0.634 RESID 60 (T): HA 4.042 4.042 4.169 -0.127 RESID 60 (T): CA 64.017 64.017 63.740 0.277 RESID 60 (T): CB 68.029 68.029 69.224 -1.195 RESID 60 (T): H 8.316 8.316 8.526 -0.210 RESID 61 (K): N 120.529 120.529 122.023 -1.494 RESID 61 (K): HA 4.245 4.245 4.009 0.236 RESID 61 (K): CA 54.976 54.976 56.608 -1.631 RESID 61 (K): CB 29.834 29.834 31.345 -1.511 RESID 61 (K): H 8.363 8.363 8.596 -0.233 RESID 62 (L): N 120.294 120.294 120.749 -0.455 RESID 62 (L): HA 3.851 3.851 4.078 -0.227 RESID 62 (L): CA 55.417 55.417 55.840 -0.423 RESID 62 (L): CB 41.890 41.890 42.723 -0.833 RESID 62 (L): H 7.281 7.281 7.719 -0.438 RESID 63 (N): N 127.060 127.060 125.133 1.927 RESID 63 (N): HA 4.911 4.911 4.949 -0.038 RESID 63 (N): CA 51.736 51.736 51.837 -0.100 RESID 63 (N): CB 37.757 37.757 39.629 -1.872 RESID 63 (N): H 9.140 9.140 8.768 0.372 RESID 64 (T): N 120.092 120.092 120.839 -0.747 RESID 64 (T): HA 3.858 3.858 3.974 -0.116 RESID 64 (T): CA 64.785 64.785 65.481 -0.696 RESID 64 (T): CB 67.348 67.348 68.540 -1.192 RESID 64 (T): H 8.591 8.591 8.809 -0.218 RESID 65 (N): N 122.671 122.671 119.899 2.772 RESID 65 (N): HA 4.528 4.528 4.554 -0.026 RESID 65 (N): CA 55.665 55.665 55.980 -0.315 RESID 65 (N): CB 36.803 36.803 38.158 -1.355 RESID 65 (N): H 8.214 8.214 8.090 0.124 RESID 66 (N): N 123.244 123.244 118.795 4.449 RESID 66 (N): HA 4.363 4.363 4.415 -0.052 RESID 66 (N): CA 54.303 54.303 55.387 -1.084 RESID 66 (N): CB 34.749 34.749 37.800 -3.051 RESID 66 (N): H 8.554 8.554 7.640 0.914 RESID 67 (A): N 122.056 122.056 122.554 -0.498 RESID 67 (A): HA 3.915 3.915 4.033 -0.118 RESID 67 (A): CA 55.051 55.051 54.556 0.495 RESID 67 (A): CB 16.949 16.949 18.500 -1.551 RESID 67 (A): H 8.247 8.247 8.416 -0.169 RESID 68 (A): N 117.452 117.452 119.677 -2.225 RESID 68 (A): HA 4.289 4.289 4.094 0.195 RESID 68 (A): CA 53.535 53.535 54.087 -0.552 RESID 68 (A): CB 17.509 17.509 19.458 -1.949 RESID 68 (A): H 7.729 7.729 7.574 0.155 RESID 69 (A): N 118.674 118.674 121.923 -3.249 RESID 69 (A): HA 4.367 4.367 4.227 0.140 RESID 69 (A): CA 52.213 52.213 54.555 -2.342 RESID 69 (A): CB 18.770 18.770 18.386 0.384 RESID 69 (A): H 7.793 7.793 7.608 0.185 RESID 70 (L): N 117.440 117.440 121.618 -4.178 RESID 70 (L): HA 4.200 4.200 4.356 -0.156 RESID 70 (L): CA 60.036 60.036 59.737 0.299 RESID 70 (L): CB 38.800 38.800 39.728 -0.928 RESID 70 (L): H 7.622 7.622 7.986 -0.364 RESID 71 (P): HA 3.903 3.903 4.300 -0.397 RESID 71 (P): CA 66.495 66.495 65.847 0.648 RESID 71 (P): CB 29.877 29.877 31.014 -1.137 RESID 72 (G): N 106.133 106.133 107.272 -1.139 RESID 72 (G): CA 46.421 46.421 46.919 -0.498 RESID 72 (G): H 8.435 8.435 8.011 0.424 RESID 73 (K): N 121.515 121.515 119.955 1.560 RESID 73 (K): HA 4.197 4.197 4.249 -0.052 RESID 73 (K): CA 57.499 57.499 58.208 -0.709 RESID 73 (K): CB 31.999 31.999 32.616 -0.617 RESID 73 (K): H 8.409 8.409 8.127 0.282 RESID 74 (C): N 114.783 114.783 116.641 -1.858 RESID 74 (C): HA 4.949 4.949 4.548 0.401 RESID 74 (C): CA 51.661 51.661 59.062 -7.401 RESID 74 (C): CB 34.763 34.763 26.507 8.256 RESID 74 (C): H 7.848 7.848 7.632 0.216 RESID 75 (G): N 109.635 109.635 108.910 0.725 RESID 75 (G): CA 45.896 45.896 45.675 0.221 RESID 75 (G): H 7.958 7.958 7.953 0.005 RESID 76 (V): N 115.877 115.877 119.074 -3.197 RESID 76 (V): HA 4.457 4.457 4.429 0.028 RESID 76 (V): CA 58.986 58.986 61.401 -2.415 RESID 76 (V): CB 33.598 33.598 32.389 1.209 RESID 76 (V): H 8.156 8.156 8.190 -0.034 RESID 77 (N): N 121.422 121.422 122.849 -1.427 RESID 77 (N): HA 4.829 4.829 4.771 0.058 RESID 77 (N): CA 51.789 51.789 52.313 -0.524 RESID 77 (N): CB 39.118 39.118 39.757 -0.639 RESID 77 (N): H 8.398 8.398 7.981 0.417 RESID 78 (I): N 119.375 119.375 116.321 3.054 RESID 78 (I): HA 4.640 4.640 4.563 0.077 RESID 78 (I): CA 57.185 57.185 57.769 -0.584 RESID 78 (I): CB 39.656 39.656 37.583 2.073 RESID 78 (I): H 8.022 8.022 8.370 -0.348 RESID 79 (P): HA 4.601 4.601 4.371 0.230 RESID 79 (P): CA 62.877 62.877 64.342 -1.465 RESID 79 (P): CB 29.833 29.833 32.193 -2.360 RESID 80 (Y): N 115.555 115.555 118.133 -2.578 RESID 80 (Y): HA 4.782 4.782 4.666 0.116 RESID 80 (Y): CA 54.030 54.030 56.471 -2.441 RESID 80 (Y): CB 39.347 39.347 41.244 -1.897 RESID 80 (Y): H 6.743 6.743 7.349 -0.606 RESID 81 (K): N 117.339 117.339 121.043 -3.704 RESID 81 (K): HA 4.502 4.502 4.405 0.097 RESID 81 (K): CA 53.866 53.866 55.778 -1.912 RESID 81 (K): CB 33.442 33.442 34.075 -0.633 RESID 81 (K): H 8.334 8.334 8.078 0.256 RESID 82 (I): N 126.103 126.103 121.827 4.276 RESID 82 (I): HA 3.972 3.972 4.262 -0.290 RESID 82 (I): CA 61.457 61.457 60.413 1.044 RESID 82 (I): CB 35.692 35.692 35.773 -0.081 RESID 82 (I): H 9.201 9.201 8.547 0.654 RESID 83 (S): N 119.780 119.780 121.287 -1.507 RESID 83 (S): HA 4.570 4.570 4.631 -0.061 RESID 83 (S): CA 55.560 55.560 58.028 -2.468 RESID 83 (S): CB 63.852 63.852 64.891 -1.039 RESID 83 (S): H 7.421 7.421 8.217 -0.796 RESID 84 (T): N 113.742 113.742 110.807 2.935 RESID 84 (T): HA 4.240 4.240 4.373 -0.133 RESID 84 (T): CA 63.400 63.400 63.833 -0.433 RESID 84 (T): CB 67.971 67.971 68.645 -0.674 RESID 84 (T): H 8.703 8.703 8.470 0.233 RESID 85 (T): N 108.994 108.994 113.582 -4.588 RESID 85 (T): HA 4.441 4.441 4.473 -0.032 RESID 85 (T): CA 60.606 60.606 61.298 -0.693 RESID 85 (T): CB 68.446 68.446 68.801 -0.355 RESID 85 (T): H 8.034 8.034 7.734 0.300 RESID 86 (T): N 120.666 120.666 117.659 3.007 RESID 86 (T): HA 3.869 3.869 4.361 -0.492 RESID 86 (T): CA 63.395 63.395 62.067 1.328 RESID 86 (T): CB 69.597 69.597 71.210 -1.613 RESID 86 (T): H 7.094 7.094 7.482 -0.388 RESID 87 (N): N 124.625 124.625 124.791 -0.166 RESID 87 (N): HA 4.864 4.864 4.857 0.007 RESID 87 (N): CA 50.689 50.689 51.788 -1.099 RESID 87 (N): CB 37.072 37.072 39.262 -2.190 RESID 87 (N): H 8.758 8.758 8.280 0.478 RESID 88 (C): N 123.141 123.141 123.522 -0.381 RESID 88 (C): HA 4.283 4.283 4.071 0.212 RESID 88 (C): CA 55.921 55.921 60.682 -4.761 RESID 88 (C): CB 38.389 38.389 26.158 12.231 RESID 88 (C): H 8.787 8.787 9.023 -0.236 RESID 89 (N): N 115.215 115.215 118.821 -3.606 RESID 89 (N): HA 4.640 4.640 4.473 0.167 RESID 89 (N): CA 54.137 54.137 55.414 -1.277 RESID 89 (N): CB 37.733 37.733 38.581 -0.848 RESID 89 (N): H 8.354 8.354 8.335 0.019 RESID 90 (T): N 107.951 107.951 111.200 -3.249 RESID 90 (T): HA 4.436 4.436 4.404 0.032 RESID 90 (T): CA 60.400 60.400 62.203 -1.803 RESID 90 (T): CB 68.312 68.312 69.447 -1.135 RESID 90 (T): H 7.426 7.426 7.858 -0.432 RESID 91 (V): N 122.911 122.911 122.402 0.509 RESID 91 (V): HA 3.757 3.757 4.205 -0.448 RESID 91 (V): CA 61.847 61.847 61.663 0.184 RESID 91 (V): CB 31.984 31.984 34.630 -2.646 RESID 91 (V): H 6.937 6.937 7.728 -0.791 RESID 92 (K): N 126.987 126.987 127.269 -0.282 RESID 92 (K): HA 4.381 4.381 4.540 -0.159 RESID 92 (K): CA 54.742 54.742 55.661 -0.919 RESID 92 (K): CB 31.422 31.422 32.826 -1.404 RESID 92 (K): H 8.204 8.204 8.270 -0.066 N HA C CA CB H RESID 3 (S): -3.156 0.334 ----- -4.256 -0.456 -0.552 RESID 4 (C): 5.524 0.052 ----- -4.702 3.847 1.026 RESID 5 (G): 0.843 ----- ----- -1.786 ----- 0.171 RESID 6 (A): 3.877 0.114 ----- 0.182 -1.070 -0.407 RESID 7 (V): -1.349 -0.062 ----- 1.118 -0.529 0.227 RESID 8 (T): -3.217 -0.206 ----- -0.780 -0.739 -0.037 RESID 9 (S): 0.306 0.086 ----- -0.557 -1.020 0.217 RESID 10 (D): 2.407 -0.069 ----- -0.371 -2.559 0.336 RESID 11 (L): -6.184 0.351 ----- -3.961 0.215 0.287 RESID 12 (S): 2.978 0.086 ----- -0.846 0.244 -0.066 RESID 13 (P): ----- 0.381 ----- -0.403 -0.985 ----- RESID 14 (C): -3.717 0.398 ----- -7.062 14.754 1.150 RESID 15 (L): 0.506 0.039 ----- 0.646 -1.397 -0.297 RESID 16 (T): -0.725 -0.044 ----- -1.335 -0.797 0.820 RESID 17 (Y): 1.349 -0.045 ----- -1.236 0.166 -0.465 RESID 18 (L): 1.541 -0.061 ----- -0.136 -0.932 0.535 RESID 19 (T): -1.335 0.456 ----- -1.887 -1.236 -0.192 RESID 20 (G): -1.614 ----- ----- -0.181 ----- 0.170 RESID 21 (G): 0.143 ----- ----- 0.096 ----- 0.546 RESID 22 (P): ----- 0.132 ----- -1.579 -0.472 ----- RESID 23 (G): -1.974 ----- ----- -1.387 ----- 0.377 RESID 24 (P): ----- 0.351 ----- -1.623 1.290 ----- RESID 25 (S): 0.846 0.225 ----- -0.828 -1.414 0.594 RESID 26 (P): ----- 0.054 ----- -0.461 -1.159 ----- RESID 27 (Q): -0.780 0.045 ----- 0.204 -1.516 0.360 RESID 28 (C): 0.152 0.229 ----- -3.903 10.621 0.121 RESID 29 (C): -4.019 0.608 ----- -9.287 6.056 0.392 RESID 30 (G): 0.930 ----- ----- -0.883 ----- 0.796 RESID 31 (G): 2.089 ----- ----- 0.154 ----- 0.335 RESID 32 (V): -1.604 0.007 ----- -0.359 -0.234 -0.258 RESID 33 (K): -0.567 -0.065 ----- 0.334 -0.463 0.438 RESID 34 (K): -0.400 -0.103 ----- -0.118 -0.163 0.517 RESID 35 (L): 0.380 0.117 ----- -0.455 -1.465 0.112 RESID 36 (L): 0.003 0.082 ----- -1.044 -1.388 0.286 RESID 37 (A): -0.665 0.083 ----- -0.705 -1.097 0.162 RESID 38 (A): -1.005 0.016 ----- -0.686 -1.259 -0.198 RESID 39 (A): 0.428 -0.023 ----- -0.841 -2.094 0.291 RESID 40 (N): 0.600 0.428 ----- -1.331 0.802 0.144 RESID 41 (T): -0.200 0.033 ----- -1.605 0.421 0.151 RESID 42 (T): 4.296 -0.463 ----- 1.091 -0.903 0.878 RESID 43 (P): ----- 0.226 ----- -1.188 -1.227 ----- RESID 44 (D): 0.985 0.204 ----- -0.796 -0.319 -0.392 RESID 45 (R): 3.472 -0.142 ----- 0.939 -1.179 1.021 RESID 46 (Q): 1.383 -0.256 ----- -0.254 -1.365 -0.143 RESID 47 (A): 0.127 0.397 ----- -0.779 -0.844 0.599 RESID 48 (A): 0.924 -0.082 ----- 0.000 -2.102 0.962 RESID 49 (C): -0.406 0.096 ----- -3.590 10.523 -0.512 RESID 50 (N): 3.018 -0.032 ----- 0.023 0.796 -0.033 RESID 51 (C): 0.091 0.337 ----- -6.399 9.340 0.984 RESID 52 (L): 2.434 0.103 ----- -0.624 -0.744 -0.074 RESID 53 (K): 1.734 0.139 ----- -0.802 0.444 -0.136 RESID 54 (S): 0.126 -0.031 ----- -0.448 -0.584 0.157 RESID 55 (A): 0.660 -0.080 ----- -0.516 -1.782 1.179 RESID 56 (A): -0.750 -0.242 ----- -0.075 -2.168 -0.322 RESID 57 (G): -2.890 ----- ----- -0.303 ----- 0.092 RESID 58 (S): -0.224 0.026 ----- 0.563 0.054 0.010 RESID 59 (I): -2.171 -0.046 ----- 0.698 0.880 -0.193 RESID 60 (T): 0.634 -0.127 ----- 0.277 -1.195 -0.210 RESID 61 (K): -1.494 0.236 ----- -1.631 -1.511 -0.233 RESID 62 (L): -0.455 -0.227 ----- -0.423 -0.833 -0.438 RESID 63 (N): 1.927 -0.038 ----- -0.100 -1.872 0.372 RESID 64 (T): -0.747 -0.116 ----- -0.696 -1.192 -0.218 RESID 65 (N): 2.772 -0.026 ----- -0.315 -1.355 0.124 RESID 66 (N): 4.449 -0.052 ----- -1.084 -3.051 0.914 RESID 67 (A): -0.498 -0.118 ----- 0.495 -1.551 -0.169 RESID 68 (A): -2.225 0.195 ----- -0.552 -1.949 0.155 RESID 69 (A): -3.249 0.140 ----- -2.342 0.384 0.185 RESID 70 (L): -4.178 -0.156 ----- 0.299 -0.928 -0.364 RESID 71 (P): ----- -0.397 ----- 0.648 -1.137 ----- RESID 72 (G): -1.139 ----- ----- -0.498 ----- 0.424 RESID 73 (K): 1.560 -0.052 ----- -0.709 -0.617 0.282 RESID 74 (C): -1.858 0.401 ----- -7.401 8.256 0.216 RESID 75 (G): 0.725 ----- ----- 0.221 ----- 0.005 RESID 76 (V): -3.197 0.028 ----- -2.415 1.209 -0.034 RESID 77 (N): -1.427 0.058 ----- -0.524 -0.639 0.417 RESID 78 (I): 3.054 0.077 ----- -0.584 2.073 -0.348 RESID 79 (P): ----- 0.230 ----- -1.465 -2.360 ----- RESID 80 (Y): -2.578 0.116 ----- -2.441 -1.897 -0.606 RESID 81 (K): -3.704 0.097 ----- -1.912 -0.633 0.256 RESID 82 (I): 4.276 -0.290 ----- 1.044 -0.081 0.654 RESID 83 (S): -1.507 -0.061 ----- -2.468 -1.039 -0.796 RESID 84 (T): 2.935 -0.133 ----- -0.433 -0.674 0.233 RESID 85 (T): -4.588 -0.032 ----- -0.693 -0.355 0.300 RESID 86 (T): 3.007 -0.492 ----- 1.328 -1.613 -0.388 RESID 87 (N): -0.166 0.007 ----- -1.099 -2.190 0.478 RESID 88 (C): -0.381 0.212 ----- -4.761 12.231 -0.236 RESID 89 (N): -3.606 0.167 ----- -1.277 -0.848 0.019 RESID 90 (T): -3.249 0.032 ----- -1.803 -1.135 -0.432 RESID 91 (V): 0.509 -0.448 ----- 0.184 -2.646 -0.791 RESID 92 (K): -0.282 -0.159 ----- -0.919 -1.404 -0.066 DATA CS_STAT_INFO N RMS: 2.313 ppm Count: 84 Average Difference: 0.141 +/- 2.322 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 100 Average Difference: -0.073 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.177 ppm Count: 91 Average Difference: 1.135 +/- 1.868 ppm DATA CS_STAT_INFO CB RMS: 3.350 ppm Count: 82 Average Difference: -0.156 +/- 3.367 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 84 Average Difference: -0.143 +/- 0.447 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 123.061 -2.017 RESID 2 (I): HA 4.322 4.322 4.089 0.233 RESID 2 (I): CA 58.816 58.816 61.748 -2.932 RESID 2 (I): CB 38.202 38.202 37.680 0.522 RESID 2 (I): H 8.570 8.570 8.490 0.080 RESID 3 (S): N 120.308 120.308 123.225 -2.917 RESID 3 (S): HA 4.785 4.785 4.496 0.289 RESID 3 (S): CA 55.188 55.188 59.618 -4.430 RESID 3 (S): CB 63.880 63.880 64.316 -0.436 RESID 3 (S): H 8.335 8.335 8.841 -0.506 RESID 4 (C): N 122.758 122.758 116.688 6.070 RESID 4 (C): HA 4.629 4.629 4.554 0.075 RESID 4 (C): CA 54.637 54.637 59.508 -4.871 RESID 4 (C): CB 32.296 32.296 28.275 4.021 RESID 4 (C): H 9.388 9.388 8.381 1.007 RESID 5 (G): N 110.873 110.873 110.099 0.774 RESID 5 (G): CA 46.355 46.355 48.153 -1.798 RESID 5 (G): H 8.836 8.836 8.905 -0.069 RESID 6 (A): N 125.059 125.059 121.708 3.351 RESID 6 (A): HA 4.266 4.266 4.144 0.122 RESID 6 (A): CA 53.833 53.833 53.628 0.205 RESID 6 (A): CB 17.580 17.580 18.640 -1.060 RESID 6 (A): H 7.591 7.591 8.079 -0.488 RESID 7 (V): N 117.520 117.520 119.144 -1.624 RESID 7 (V): HA 3.756 3.756 3.751 0.005 RESID 7 (V): CA 65.367 65.367 66.006 -0.639 RESID 7 (V): CB 30.893 30.893 32.240 -1.347 RESID 7 (V): H 7.614 7.614 7.477 0.137 RESID 8 (T): N 113.545 113.545 116.206 -2.661 RESID 8 (T): HA 3.742 3.742 3.955 -0.213 RESID 8 (T): CA 65.911 65.911 67.018 -1.107 RESID 8 (T): CB 67.643 67.643 68.365 -0.722 RESID 8 (T): H 8.337 8.337 8.557 -0.220 RESID 9 (S): N 116.994 116.994 116.874 0.120 RESID 9 (S): HA 4.302 4.302 4.211 0.091 RESID 9 (S): CA 61.027 61.027 61.088 -0.061 RESID 9 (S): CB 62.046 62.046 63.077 -1.030 RESID 9 (S): H 7.902 7.902 7.700 0.202 RESID 10 (D): N 122.236 122.236 119.501 2.735 RESID 10 (D): HA 4.496 4.496 4.606 -0.110 RESID 10 (D): CA 55.883 55.883 56.088 -0.205 RESID 10 (D): CB 38.121 38.121 40.875 -2.754 RESID 10 (D): H 8.357 8.357 7.965 0.392 RESID 11 (L): N 114.751 114.751 121.198 -6.447 RESID 11 (L): HA 4.310 4.310 3.969 0.341 RESID 11 (L): CA 53.691 53.691 57.794 -4.103 RESID 11 (L): CB 41.925 41.925 41.815 0.110 RESID 11 (L): H 7.721 7.721 7.612 0.109 RESID 12 (S): N 118.323 118.323 115.401 2.922 RESID 12 (S): HA 4.367 4.367 4.247 0.120 RESID 12 (S): CA 63.064 63.064 63.939 -0.875 RESID 12 (S): CB 61.381 61.381 61.406 -0.025 RESID 12 (S): H 7.808 7.808 7.819 -0.011 RESID 13 (P): HA 4.774 4.774 4.412 0.362 RESID 13 (P): CA 64.150 64.150 64.696 -0.546 RESID 13 (P): CB 30.582 30.582 31.559 -0.977 RESID 14 (C): N 113.894 113.894 116.596 -2.702 RESID 14 (C): HA 4.901 4.901 4.529 0.372 RESID 14 (C): CA 53.613 53.613 61.167 -7.554 RESID 14 (C): CB 41.164 41.164 26.183 14.981 RESID 14 (C): H 8.800 8.800 7.649 1.151 RESID 15 (L): N 122.998 122.998 122.828 0.170 RESID 15 (L): HA 3.948 3.948 3.844 0.104 RESID 15 (L): CA 59.269 59.269 58.605 0.664 RESID 15 (L): CB 40.337 40.337 41.727 -1.390 RESID 15 (L): H 8.037 8.037 8.359 -0.322 RESID 16 (T): N 112.778 112.778 113.667 -0.889 RESID 16 (T): HA 3.923 3.923 3.900 0.023 RESID 16 (T): CA 65.499 65.499 66.529 -1.030 RESID 16 (T): CB 67.771 67.771 68.865 -1.094 RESID 16 (T): H 8.575 8.575 7.726 0.849 RESID 17 (Y): N 123.047 123.047 121.895 1.152 RESID 17 (Y): HA 4.440 4.440 4.421 0.019 RESID 17 (Y): CA 58.730 58.730 59.646 -0.916 RESID 17 (Y): CB 38.669 38.669 38.405 0.264 RESID 17 (Y): H 7.441 7.441 7.914 -0.473 RESID 18 (L): N 120.016 120.016 118.158 1.858 RESID 18 (L): HA 3.846 3.846 3.939 -0.093 RESID 18 (L): CA 56.594 56.594 56.839 -0.245 RESID 18 (L): CB 40.792 40.792 41.634 -0.842 RESID 18 (L): H 8.878 8.878 8.466 0.412 RESID 19 (T): N 105.866 105.866 107.462 -1.596 RESID 19 (T): HA 4.776 4.776 4.349 0.427 RESID 19 (T): CA 60.526 60.526 62.154 -1.628 RESID 19 (T): CB 68.447 68.447 69.200 -0.753 RESID 19 (T): H 7.593 7.593 7.821 -0.228 RESID 20 (G): N 107.211 107.211 109.839 -2.628 RESID 20 (G): CA 44.570 44.570 44.955 -0.385 RESID 20 (G): H 7.718 7.718 7.632 0.086 RESID 21 (G): N 110.612 110.612 110.545 0.067 RESID 21 (G): CA 43.706 43.706 43.648 0.058 RESID 21 (G): H 8.399 8.399 8.285 0.114 RESID 22 (P): HA 4.640 4.640 4.477 0.163 RESID 22 (P): CA 62.058 62.058 63.578 -1.520 RESID 22 (P): CB 31.882 31.882 32.353 -0.471 RESID 23 (G): N 106.414 106.414 108.199 -1.785 RESID 23 (G): CA 42.986 42.986 44.237 -1.251 RESID 23 (G): H 8.292 8.292 7.803 0.489 RESID 24 (P): HA 4.051 4.051 3.472 0.579 RESID 24 (P): CA 60.514 60.514 62.191 -1.677 RESID 24 (P): CB 33.201 33.201 31.795 1.406 RESID 25 (S): N 120.709 120.709 120.627 0.082 RESID 25 (S): HA 4.728 4.728 4.496 0.232 RESID 25 (S): CA 55.570 55.570 56.527 -0.957 RESID 25 (S): CB 62.287 62.287 62.607 -0.320 RESID 25 (S): H 8.842 8.842 8.165 0.677 RESID 26 (P): HA 4.325 4.325 4.259 0.066 RESID 26 (P): CA 64.750 64.750 65.393 -0.643 RESID 26 (P): CB 30.837 30.837 31.911 -1.074 RESID 27 (Q): N 117.621 117.621 117.473 0.148 RESID 27 (Q): HA 4.146 4.146 4.175 -0.029 RESID 27 (Q): CA 58.985 58.985 58.924 0.061 RESID 27 (Q): CB 26.697 26.697 28.065 -1.368 RESID 27 (Q): H 8.622 8.622 8.934 -0.312 RESID 28 (C): N 119.880 119.880 119.285 0.595 RESID 28 (C): HA 4.381 4.381 4.245 0.136 RESID 28 (C): CA 58.300 58.300 61.587 -3.287 RESID 28 (C): CB 36.572 36.572 25.624 10.948 RESID 28 (C): H 8.107 8.107 8.124 -0.017 RESID 29 (C): N 116.049 116.049 120.478 -4.429 RESID 29 (C): HA 4.676 4.676 4.042 0.634 RESID 29 (C): CA 54.207 54.207 64.743 -10.536 RESID 29 (C): CB 32.154 32.154 26.204 5.950 RESID 29 (C): H 8.279 8.279 7.926 0.353 RESID 30 (G): N 108.311 108.311 107.673 0.638 RESID 30 (G): CA 46.450 46.450 47.481 -1.031 RESID 30 (G): H 8.790 8.790 7.990 0.800 RESID 31 (G): N 112.061 112.061 109.831 2.230 RESID 31 (G): CA 46.754 46.754 46.404 0.350 RESID 31 (G): H 7.968 7.968 7.689 0.279 RESID 32 (V): N 121.447 121.447 123.110 -1.663 RESID 32 (V): HA 3.567 3.567 3.441 0.126 RESID 32 (V): CA 65.906 65.906 66.687 -0.781 RESID 32 (V): CB 30.984 30.984 31.590 -0.606 RESID 32 (V): H 8.129 8.129 8.139 -0.010 RESID 33 (K): N 117.852 117.852 118.010 -0.158 RESID 33 (K): HA 3.867 3.867 3.974 -0.107 RESID 33 (K): CA 59.856 59.856 59.593 0.263 RESID 33 (K): CB 31.515 31.515 31.987 -0.472 RESID 33 (K): H 8.300 8.300 8.001 0.299 RESID 34 (K): N 120.312 120.312 120.305 0.007 RESID 34 (K): HA 4.012 4.012 4.142 -0.130 RESID 34 (K): CA 58.962 58.962 58.662 0.300 RESID 34 (K): CB 32.139 32.139 32.488 -0.349 RESID 34 (K): H 7.940 7.940 7.374 0.566 RESID 35 (L): N 121.249 121.249 120.937 0.312 RESID 35 (L): HA 4.135 4.135 4.068 0.067 RESID 35 (L): CA 57.427 57.427 57.989 -0.562 RESID 35 (L): CB 40.642 40.642 42.219 -1.577 RESID 35 (L): H 7.904 7.904 7.887 0.017 RESID 36 (L): N 117.131 117.131 115.660 1.471 RESID 36 (L): HA 4.120 4.120 4.123 -0.003 RESID 36 (L): CA 56.215 56.215 57.052 -0.837 RESID 36 (L): CB 40.640 40.640 41.482 -0.842 RESID 36 (L): H 7.889 7.889 7.629 0.260 RESID 37 (A): N 120.483 120.483 121.214 -0.731 RESID 37 (A): HA 4.214 4.214 4.216 -0.002 RESID 37 (A): CA 53.148 53.148 54.064 -0.916 RESID 37 (A): CB 17.492 17.492 18.631 -1.139 RESID 37 (A): H 7.970 7.970 7.965 0.005 RESID 38 (A): N 118.293 118.293 119.545 -1.252 RESID 38 (A): HA 4.276 4.276 4.281 -0.005 RESID 38 (A): CA 52.154 52.154 52.459 -0.305 RESID 38 (A): CB 18.077 18.077 19.394 -1.317 RESID 38 (A): H 7.363 7.363 7.792 -0.429 RESID 39 (A): N 121.254 121.254 119.191 2.063 RESID 39 (A): HA 4.518 4.518 4.554 -0.036 RESID 39 (A): CA 49.935 49.935 50.900 -0.965 RESID 39 (A): CB 16.949 16.949 20.725 -3.776 RESID 39 (A): H 7.395 7.395 7.151 0.244 RESID 40 (N): N 119.862 119.862 119.573 0.289 RESID 40 (N): HA 4.940 4.940 4.843 0.097 RESID 40 (N): CA 53.048 53.048 53.629 -0.581 RESID 40 (N): CB 39.671 39.671 40.770 -1.099 RESID 40 (N): H 8.763 8.763 8.790 -0.027 RESID 41 (T): N 108.589 108.589 111.483 -2.894 RESID 41 (T): HA 4.703 4.703 4.529 0.174 RESID 41 (T): CA 58.955 58.955 60.604 -1.649 RESID 41 (T): CB 71.590 71.590 70.454 1.136 RESID 41 (T): H 7.694 7.694 7.596 0.098 RESID 42 (T): N 119.270 119.270 115.108 4.162 RESID 42 (T): HA 3.971 3.971 4.355 -0.384 RESID 42 (T): CA 68.368 68.368 67.270 1.098 RESID 42 (T): CB 65.706 65.706 66.592 -0.886 RESID 42 (T): H 9.330 9.330 8.366 0.964 RESID 43 (P): HA 4.405 4.405 4.149 0.256 RESID 43 (P): CA 65.149 65.149 66.210 -1.061 RESID 43 (P): CB 30.185 30.185 31.384 -1.199 RESID 44 (D): N 117.439 117.439 116.598 0.841 RESID 44 (D): HA 4.615 4.615 4.420 0.195 RESID 44 (D): CA 56.507 56.507 57.225 -0.718 RESID 44 (D): CB 39.964 39.964 40.270 -0.306 RESID 44 (D): H 7.353 7.353 7.719 -0.366 RESID 45 (R): N 122.345 122.345 118.962 3.383 RESID 45 (R): HA 3.831 3.831 4.035 -0.204 RESID 45 (R): CA 59.464 59.464 58.943 0.521 RESID 45 (R): CB 28.530 28.530 29.872 -1.341 RESID 45 (R): H 8.466 8.466 7.466 1.000 RESID 46 (Q): N 120.475 120.475 118.732 1.743 RESID 46 (Q): HA 3.764 3.764 3.984 -0.220 RESID 46 (Q): CA 58.848 58.848 58.981 -0.133 RESID 46 (Q): CB 27.261 27.261 28.553 -1.292 RESID 46 (Q): H 8.214 8.214 8.369 -0.155 RESID 47 (A): N 122.392 122.392 122.193 0.199 RESID 47 (A): HA 4.272 4.272 3.905 0.367 RESID 47 (A): CA 54.427 54.427 55.079 -0.652 RESID 47 (A): CB 17.337 17.337 18.233 -0.896 RESID 47 (A): H 8.150 8.150 7.549 0.601 RESID 48 (A): N 121.429 121.429 120.827 0.602 RESID 48 (A): HA 3.790 3.790 3.880 -0.090 RESID 48 (A): CA 55.381 55.381 55.419 -0.038 RESID 48 (A): CB 16.262 16.262 18.421 -2.159 RESID 48 (A): H 8.633 8.633 7.680 0.953 RESID 49 (C): N 117.491 117.491 117.606 -0.115 RESID 49 (C): HA 4.120 4.120 4.019 0.101 RESID 49 (C): CA 59.720 59.720 62.885 -3.165 RESID 49 (C): CB 35.772 35.772 24.896 10.876 RESID 49 (C): H 7.645 7.645 8.082 -0.437 RESID 50 (N): N 120.998 120.998 117.757 3.241 RESID 50 (N): HA 4.485 4.485 4.453 0.032 RESID 50 (N): CA 56.093 56.093 56.222 -0.130 RESID 50 (N): CB 38.101 38.101 37.465 0.636 RESID 50 (N): H 8.265 8.265 8.042 0.223 RESID 51 (C): N 119.531 119.531 119.297 0.234 RESID 51 (C): HA 4.595 4.595 4.281 0.314 RESID 51 (C): CA 55.630 55.630 61.846 -6.216 RESID 51 (C): CB 35.660 35.660 26.331 9.329 RESID 51 (C): H 8.752 8.752 7.681 1.071 RESID 52 (L): N 123.746 123.746 121.430 2.316 RESID 52 (L): HA 4.016 4.016 3.933 0.083 RESID 52 (L): CA 57.636 57.636 58.295 -0.659 RESID 52 (L): CB 41.128 41.128 41.876 -0.748 RESID 52 (L): H 8.576 8.576 8.643 -0.067 RESID 53 (K): N 121.121 121.121 119.216 1.905 RESID 53 (K): HA 4.044 4.044 3.894 0.150 RESID 53 (K): CA 58.965 58.965 59.757 -0.792 RESID 53 (K): CB 32.663 32.663 32.087 0.576 RESID 53 (K): H 8.398 8.398 8.428 -0.030 RESID 54 (S): N 114.194 114.194 111.998 2.196 RESID 54 (S): HA 4.257 4.257 4.263 -0.006 RESID 54 (S): CA 60.520 60.520 60.255 0.265 RESID 54 (S): CB 62.229 62.229 62.933 -0.704 RESID 54 (S): H 7.972 7.972 7.705 0.267 RESID 55 (A): N 124.997 124.997 123.523 1.474 RESID 55 (A): HA 4.138 4.138 4.235 -0.097 RESID 55 (A): CA 54.118 54.118 54.447 -0.329 RESID 55 (A): CB 16.630 16.630 18.649 -2.019 RESID 55 (A): H 8.317 8.317 7.150 1.167 RESID 56 (A): N 119.526 119.526 120.314 -0.788 RESID 56 (A): HA 3.909 3.909 4.163 -0.254 RESID 56 (A): CA 54.220 54.220 54.192 0.028 RESID 56 (A): CB 16.183 16.183 18.276 -2.093 RESID 56 (A): H 8.419 8.419 8.786 -0.367 RESID 57 (G): N 102.346 102.346 106.433 -4.087 RESID 57 (G): CA 45.331 45.331 46.203 -0.872 RESID 57 (G): H 7.766 7.766 7.810 -0.044 RESID 58 (S): N 114.542 114.542 114.536 0.006 RESID 58 (S): HA 4.570 4.570 4.492 0.078 RESID 58 (S): CA 58.053 58.053 57.715 0.338 RESID 58 (S): CB 63.586 63.586 63.866 -0.280 RESID 58 (S): H 7.644 7.644 7.602 0.042 RESID 59 (I): N 123.033 123.033 124.907 -1.874 RESID 59 (I): HA 4.135 4.135 4.093 0.042 RESID 59 (I): CA 60.213 60.213 61.172 -0.959 RESID 59 (I): CB 37.490 37.490 37.534 -0.044 RESID 59 (I): H 7.217 7.217 7.669 -0.452 RESID 60 (T): N 123.206 123.206 122.711 0.495 RESID 60 (T): HA 4.042 4.042 4.319 -0.277 RESID 60 (T): CA 64.017 64.017 62.567 1.450 RESID 60 (T): CB 68.029 68.029 69.466 -1.437 RESID 60 (T): H 8.316 8.316 8.477 -0.161 RESID 61 (K): N 120.529 120.529 122.649 -2.120 RESID 61 (K): HA 4.245 4.245 3.967 0.278 RESID 61 (K): CA 54.976 54.976 56.799 -1.823 RESID 61 (K): CB 29.834 29.834 31.171 -1.337 RESID 61 (K): H 8.363 8.363 8.632 -0.269 RESID 62 (L): N 120.294 120.294 120.878 -0.584 RESID 62 (L): HA 3.851 3.851 4.083 -0.232 RESID 62 (L): CA 55.417 55.417 55.769 -0.352 RESID 62 (L): CB 41.890 41.890 42.751 -0.861 RESID 62 (L): H 7.281 7.281 7.867 -0.586 RESID 63 (N): N 127.060 127.060 124.681 2.379 RESID 63 (N): HA 4.911 4.911 4.949 -0.038 RESID 63 (N): CA 51.736 51.736 52.037 -0.301 RESID 63 (N): CB 37.757 37.757 38.964 -1.207 RESID 63 (N): H 9.140 9.140 8.645 0.495 RESID 64 (T): N 120.092 120.092 120.085 0.007 RESID 64 (T): HA 3.858 3.858 3.910 -0.052 RESID 64 (T): CA 64.785 64.785 65.915 -1.130 RESID 64 (T): CB 67.348 67.348 68.761 -1.413 RESID 64 (T): H 8.591 8.591 8.623 -0.032 RESID 65 (N): N 122.671 122.671 120.260 2.411 RESID 65 (N): HA 4.528 4.528 4.503 0.025 RESID 65 (N): CA 55.665 55.665 56.066 -0.401 RESID 65 (N): CB 36.803 36.803 37.777 -0.974 RESID 65 (N): H 8.214 8.214 8.111 0.103 RESID 66 (N): N 123.244 123.244 118.764 4.480 RESID 66 (N): HA 4.363 4.363 4.354 0.009 RESID 66 (N): CA 54.303 54.303 55.488 -1.185 RESID 66 (N): CB 34.749 34.749 37.819 -3.070 RESID 66 (N): H 8.554 8.554 7.621 0.933 RESID 67 (A): N 122.056 122.056 122.529 -0.473 RESID 67 (A): HA 3.915 3.915 4.008 -0.093 RESID 67 (A): CA 55.051 55.051 54.465 0.585 RESID 67 (A): CB 16.949 16.949 18.556 -1.607 RESID 67 (A): H 8.247 8.247 8.330 -0.083 RESID 68 (A): N 117.452 117.452 119.350 -1.898 RESID 68 (A): HA 4.289 4.289 4.280 0.009 RESID 68 (A): CA 53.535 53.535 53.997 -0.462 RESID 68 (A): CB 17.509 17.509 19.181 -1.672 RESID 68 (A): H 7.729 7.729 8.051 -0.322 RESID 69 (A): N 118.674 118.674 122.185 -3.511 RESID 69 (A): HA 4.367 4.367 4.196 0.171 RESID 69 (A): CA 52.213 52.213 54.582 -2.369 RESID 69 (A): CB 18.770 18.770 18.319 0.451 RESID 69 (A): H 7.793 7.793 7.564 0.230 RESID 70 (L): N 117.440 117.440 121.118 -3.678 RESID 70 (L): HA 4.200 4.200 4.331 -0.131 RESID 70 (L): CA 60.036 60.036 60.004 0.032 RESID 70 (L): CB 38.800 38.800 39.631 -0.831 RESID 70 (L): H 7.622 7.622 7.828 -0.206 RESID 71 (P): HA 3.903 3.903 4.360 -0.457 RESID 71 (P): CA 66.495 66.495 65.561 0.934 RESID 71 (P): CB 29.877 29.877 31.097 -1.220 RESID 72 (G): N 106.133 106.133 107.132 -0.999 RESID 72 (G): CA 46.421 46.421 46.798 -0.377 RESID 72 (G): H 8.435 8.435 7.979 0.456 RESID 73 (K): N 121.515 121.515 120.075 1.440 RESID 73 (K): HA 4.197 4.197 4.261 -0.064 RESID 73 (K): CA 57.499 57.499 58.391 -0.892 RESID 73 (K): CB 31.999 31.999 32.842 -0.843 RESID 73 (K): H 8.409 8.409 8.030 0.379 RESID 74 (C): N 114.783 114.783 116.868 -2.085 RESID 74 (C): HA 4.949 4.949 4.665 0.284 RESID 74 (C): CA 51.661 51.661 59.496 -7.835 RESID 74 (C): CB 34.763 34.763 27.204 7.559 RESID 74 (C): H 7.848 7.848 7.777 0.071 RESID 75 (G): N 109.635 109.635 108.330 1.305 RESID 75 (G): CA 45.896 45.896 45.839 0.057 RESID 75 (G): H 7.958 7.958 7.945 0.013 RESID 76 (V): N 115.877 115.877 119.668 -3.791 RESID 76 (V): HA 4.457 4.457 4.396 0.061 RESID 76 (V): CA 58.986 58.986 60.919 -1.933 RESID 76 (V): CB 33.598 33.598 32.693 0.905 RESID 76 (V): H 8.156 8.156 8.048 0.108 RESID 77 (N): N 121.422 121.422 122.712 -1.290 RESID 77 (N): HA 4.829 4.829 4.771 0.058 RESID 77 (N): CA 51.789 51.789 51.673 0.116 RESID 77 (N): CB 39.118 39.118 40.498 -1.380 RESID 77 (N): H 8.398 8.398 7.876 0.522 RESID 78 (I): N 119.375 119.375 115.594 3.781 RESID 78 (I): HA 4.640 4.640 4.379 0.261 RESID 78 (I): CA 57.185 57.185 57.307 -0.122 RESID 78 (I): CB 39.656 39.656 36.992 2.664 RESID 78 (I): H 8.022 8.022 8.198 -0.176 RESID 79 (P): HA 4.601 4.601 4.342 0.259 RESID 79 (P): CA 62.877 62.877 64.278 -1.401 RESID 79 (P): CB 29.833 29.833 32.065 -2.232 RESID 80 (Y): N 115.555 115.555 115.783 -0.228 RESID 80 (Y): HA 4.782 4.782 4.716 0.066 RESID 80 (Y): CA 54.030 54.030 55.706 -1.676 RESID 80 (Y): CB 39.347 39.347 39.000 0.347 RESID 80 (Y): H 6.743 6.743 6.912 -0.169 RESID 81 (K): N 117.339 117.339 118.699 -1.360 RESID 81 (K): HA 4.502 4.502 4.576 -0.074 RESID 81 (K): CA 53.866 53.866 55.343 -1.477 RESID 81 (K): CB 33.442 33.442 34.469 -1.027 RESID 81 (K): H 8.334 8.334 8.418 -0.084 RESID 82 (I): N 126.103 126.103 121.207 4.896 RESID 82 (I): HA 3.972 3.972 4.305 -0.333 RESID 82 (I): CA 61.457 61.457 60.902 0.555 RESID 82 (I): CB 35.692 35.692 37.767 -2.075 RESID 82 (I): H 9.201 9.201 8.407 0.794 RESID 83 (S): N 119.780 119.780 121.381 -1.601 RESID 83 (S): HA 4.570 4.570 4.654 -0.084 RESID 83 (S): CA 55.560 55.560 57.360 -1.800 RESID 83 (S): CB 63.852 63.852 65.500 -1.648 RESID 83 (S): H 7.421 7.421 8.251 -0.830 RESID 84 (T): N 113.742 113.742 115.954 -2.212 RESID 84 (T): HA 4.240 4.240 4.267 -0.027 RESID 84 (T): CA 63.400 63.400 63.431 -0.031 RESID 84 (T): CB 67.971 67.971 68.524 -0.553 RESID 84 (T): H 8.703 8.703 8.711 -0.008 RESID 85 (T): N 108.994 108.994 114.889 -5.895 RESID 85 (T): HA 4.441 4.441 4.530 -0.089 RESID 85 (T): CA 60.606 60.606 61.005 -0.399 RESID 85 (T): CB 68.446 68.446 69.488 -1.042 RESID 85 (T): H 8.034 8.034 7.510 0.524 RESID 86 (T): N 120.666 120.666 118.196 2.470 RESID 86 (T): HA 3.869 3.869 4.445 -0.576 RESID 86 (T): CA 63.395 63.395 61.483 1.912 RESID 86 (T): CB 69.597 69.597 71.101 -1.504 RESID 86 (T): H 7.094 7.094 7.463 -0.369 RESID 87 (N): N 124.625 124.625 122.483 2.142 RESID 87 (N): HA 4.864 4.864 4.826 0.038 RESID 87 (N): CA 50.689 50.689 51.864 -1.175 RESID 87 (N): CB 37.072 37.072 39.172 -2.100 RESID 87 (N): H 8.758 8.758 8.594 0.164 RESID 88 (C): N 123.141 123.141 124.033 -0.892 RESID 88 (C): HA 4.283 4.283 4.173 0.110 RESID 88 (C): CA 55.921 55.921 60.111 -4.190 RESID 88 (C): CB 38.389 38.389 26.113 12.275 RESID 88 (C): H 8.787 8.787 9.062 -0.275 RESID 89 (N): N 115.215 115.215 117.547 -2.332 RESID 89 (N): HA 4.640 4.640 4.485 0.155 RESID 89 (N): CA 54.137 54.137 55.406 -1.269 RESID 89 (N): CB 37.733 37.733 38.491 -0.758 RESID 89 (N): H 8.354 8.354 8.309 0.045 RESID 90 (T): N 107.951 107.951 111.390 -3.439 RESID 90 (T): HA 4.436 4.436 4.396 0.040 RESID 90 (T): CA 60.400 60.400 61.730 -1.329 RESID 90 (T): CB 68.312 68.312 69.000 -0.688 RESID 90 (T): H 7.426 7.426 7.358 0.068 RESID 91 (V): N 122.911 122.911 123.300 -0.389 RESID 91 (V): HA 3.757 3.757 4.169 -0.412 RESID 91 (V): CA 61.847 61.847 62.646 -0.799 RESID 91 (V): CB 31.984 31.984 32.589 -0.605 RESID 91 (V): H 6.937 6.937 7.519 -0.582 RESID 92 (K): N 126.987 126.987 127.859 -0.872 RESID 92 (K): HA 4.381 4.381 4.514 -0.133 RESID 92 (K): CA 54.742 54.742 55.943 -1.201 RESID 92 (K): CB 31.422 31.422 32.335 -0.913 RESID 92 (K): H 8.204 8.204 8.488 -0.284 N HA C CA CB H RESID 3 (S): -2.917 0.289 ----- -4.430 -0.436 -0.506 RESID 4 (C): 6.070 0.075 ----- -4.871 4.021 1.007 RESID 5 (G): 0.774 ----- ----- -1.798 ----- -0.069 RESID 6 (A): 3.351 0.122 ----- 0.205 -1.060 -0.488 RESID 7 (V): -1.624 0.005 ----- -0.639 -1.347 0.137 RESID 8 (T): -2.661 -0.213 ----- -1.107 -0.722 -0.220 RESID 9 (S): 0.120 0.091 ----- -0.061 -1.030 0.202 RESID 10 (D): 2.735 -0.110 ----- -0.205 -2.754 0.392 RESID 11 (L): -6.447 0.341 ----- -4.103 0.110 0.109 RESID 12 (S): 2.922 0.120 ----- -0.875 -0.025 -0.011 RESID 13 (P): ----- 0.362 ----- -0.546 -0.977 ----- RESID 14 (C): -2.702 0.372 ----- -7.554 14.981 1.151 RESID 15 (L): 0.170 0.104 ----- 0.664 -1.390 -0.322 RESID 16 (T): -0.889 0.023 ----- -1.030 -1.094 0.849 RESID 17 (Y): 1.152 0.019 ----- -0.916 0.264 -0.473 RESID 18 (L): 1.858 -0.093 ----- -0.245 -0.842 0.412 RESID 19 (T): -1.596 0.427 ----- -1.628 -0.753 -0.228 RESID 20 (G): -2.628 ----- ----- -0.385 ----- 0.086 RESID 21 (G): 0.067 ----- ----- 0.058 ----- 0.114 RESID 22 (P): ----- 0.163 ----- -1.520 -0.471 ----- RESID 23 (G): -1.785 ----- ----- -1.251 ----- 0.489 RESID 24 (P): ----- 0.579 ----- -1.677 1.406 ----- RESID 25 (S): 0.082 0.232 ----- -0.957 -0.320 0.677 RESID 26 (P): ----- 0.066 ----- -0.643 -1.074 ----- RESID 27 (Q): 0.148 -0.029 ----- 0.061 -1.368 -0.312 RESID 28 (C): 0.595 0.136 ----- -3.287 10.948 -0.017 RESID 29 (C): -4.429 0.634 ----- -10.536 5.950 0.353 RESID 30 (G): 0.638 ----- ----- -1.031 ----- 0.800 RESID 31 (G): 2.230 ----- ----- 0.350 ----- 0.279 RESID 32 (V): -1.663 0.126 ----- -0.781 -0.606 -0.010 RESID 33 (K): -0.158 -0.107 ----- 0.263 -0.472 0.299 RESID 34 (K): 0.007 -0.130 ----- 0.300 -0.349 0.566 RESID 35 (L): 0.312 0.067 ----- -0.562 -1.577 0.017 RESID 36 (L): 1.471 -0.003 ----- -0.837 -0.842 0.260 RESID 37 (A): -0.731 -0.002 ----- -0.916 -1.139 0.005 RESID 38 (A): -1.252 -0.005 ----- -0.305 -1.317 -0.429 RESID 39 (A): 2.063 -0.036 ----- -0.965 -3.776 0.244 RESID 40 (N): 0.289 0.097 ----- -0.581 -1.099 -0.027 RESID 41 (T): -2.894 0.174 ----- -1.649 1.136 0.098 RESID 42 (T): 4.162 -0.384 ----- 1.098 -0.886 0.964 RESID 43 (P): ----- 0.256 ----- -1.061 -1.199 ----- RESID 44 (D): 0.841 0.195 ----- -0.718 -0.306 -0.366 RESID 45 (R): 3.383 -0.204 ----- 0.521 -1.341 1.000 RESID 46 (Q): 1.743 -0.220 ----- -0.133 -1.292 -0.155 RESID 47 (A): 0.199 0.367 ----- -0.652 -0.896 0.601 RESID 48 (A): 0.602 -0.090 ----- -0.038 -2.159 0.953 RESID 49 (C): -0.115 0.101 ----- -3.165 10.876 -0.437 RESID 50 (N): 3.241 0.032 ----- -0.130 0.636 0.223 RESID 51 (C): 0.234 0.314 ----- -6.216 9.329 1.071 RESID 52 (L): 2.316 0.083 ----- -0.659 -0.748 -0.067 RESID 53 (K): 1.905 0.150 ----- -0.792 0.576 -0.030 RESID 54 (S): 2.196 -0.006 ----- 0.265 -0.704 0.267 RESID 55 (A): 1.474 -0.097 ----- -0.329 -2.019 1.167 RESID 56 (A): -0.788 -0.254 ----- 0.028 -2.093 -0.367 RESID 57 (G): -4.087 ----- ----- -0.872 ----- -0.044 RESID 58 (S): 0.006 0.078 ----- 0.338 -0.280 0.042 RESID 59 (I): -1.874 0.042 ----- -0.959 -0.044 -0.452 RESID 60 (T): 0.495 -0.277 ----- 1.450 -1.437 -0.161 RESID 61 (K): -2.120 0.278 ----- -1.823 -1.337 -0.269 RESID 62 (L): -0.584 -0.232 ----- -0.352 -0.861 -0.586 RESID 63 (N): 2.379 -0.038 ----- -0.301 -1.207 0.495 RESID 64 (T): 0.007 -0.052 ----- -1.130 -1.413 -0.032 RESID 65 (N): 2.411 0.025 ----- -0.401 -0.974 0.103 RESID 66 (N): 4.480 0.009 ----- -1.185 -3.070 0.933 RESID 67 (A): -0.473 -0.093 ----- 0.585 -1.607 -0.083 RESID 68 (A): -1.898 0.009 ----- -0.462 -1.672 -0.322 RESID 69 (A): -3.511 0.171 ----- -2.369 0.451 0.230 RESID 70 (L): -3.678 -0.131 ----- 0.032 -0.831 -0.206 RESID 71 (P): ----- -0.457 ----- 0.934 -1.220 ----- RESID 72 (G): -0.999 ----- ----- -0.377 ----- 0.456 RESID 73 (K): 1.440 -0.064 ----- -0.892 -0.843 0.379 RESID 74 (C): -2.085 0.284 ----- -7.835 7.559 0.071 RESID 75 (G): 1.305 ----- ----- 0.057 ----- 0.013 RESID 76 (V): -3.791 0.061 ----- -1.933 0.905 0.108 RESID 77 (N): -1.290 0.058 ----- 0.116 -1.380 0.522 RESID 78 (I): 3.781 0.261 ----- -0.122 2.664 -0.176 RESID 79 (P): ----- 0.259 ----- -1.401 -2.232 ----- RESID 80 (Y): -0.228 0.066 ----- -1.676 0.347 -0.169 RESID 81 (K): -1.360 -0.074 ----- -1.477 -1.027 -0.084 RESID 82 (I): 4.896 -0.333 ----- 0.555 -2.075 0.794 RESID 83 (S): -1.601 -0.084 ----- -1.800 -1.648 -0.830 RESID 84 (T): -2.212 -0.027 ----- -0.031 -0.553 -0.008 RESID 85 (T): -5.895 -0.089 ----- -0.399 -1.042 0.524 RESID 86 (T): 2.470 -0.576 ----- 1.912 -1.504 -0.369 RESID 87 (N): 2.142 0.038 ----- -1.175 -2.100 0.164 RESID 88 (C): -0.892 0.110 ----- -4.190 12.275 -0.275 RESID 89 (N): -2.332 0.155 ----- -1.269 -0.758 0.045 RESID 90 (T): -3.439 0.040 ----- -1.329 -0.688 0.068 RESID 91 (V): -0.389 -0.412 ----- -0.799 -0.605 -0.582 RESID 92 (K): -0.872 -0.133 ----- -1.201 -0.913 -0.284 DATA CS_STAT_INFO N RMS: 2.398 ppm Count: 84 Average Difference: 0.092 +/- 2.411 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 100 Average Difference: -0.075 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.225 ppm Count: 91 Average Difference: 1.128 +/- 1.928 ppm DATA CS_STAT_INFO CB RMS: 3.382 ppm Count: 82 Average Difference: -0.136 +/- 3.400 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 84 Average Difference: -0.123 +/- 0.449 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 121.507 -0.463 RESID 2 (I): HA 4.322 4.322 4.265 0.057 RESID 2 (I): CA 58.816 58.816 61.618 -2.802 RESID 2 (I): CB 38.202 38.202 38.682 -0.480 RESID 2 (I): H 8.570 8.570 8.580 -0.010 RESID 3 (S): N 120.308 120.308 121.240 -0.932 RESID 3 (S): HA 4.785 4.785 4.546 0.239 RESID 3 (S): CA 55.188 55.188 58.724 -3.536 RESID 3 (S): CB 63.880 63.880 64.439 -0.559 RESID 3 (S): H 8.335 8.335 8.607 -0.272 RESID 4 (C): N 122.758 122.758 118.298 4.460 RESID 4 (C): HA 4.629 4.629 4.504 0.125 RESID 4 (C): CA 54.637 54.637 60.151 -5.513 RESID 4 (C): CB 32.296 32.296 28.128 4.168 RESID 4 (C): H 9.388 9.388 8.737 0.651 RESID 5 (G): N 110.873 110.873 110.404 0.469 RESID 5 (G): CA 46.355 46.355 47.947 -1.592 RESID 5 (G): H 8.836 8.836 8.717 0.119 RESID 6 (A): N 125.059 125.059 121.635 3.424 RESID 6 (A): HA 4.266 4.266 4.219 0.047 RESID 6 (A): CA 53.833 53.833 53.416 0.417 RESID 6 (A): CB 17.580 17.580 18.638 -1.058 RESID 6 (A): H 7.591 7.591 8.091 -0.500 RESID 7 (V): N 117.520 117.520 118.506 -0.986 RESID 7 (V): HA 3.756 3.756 3.780 -0.024 RESID 7 (V): CA 65.367 65.367 65.915 -0.548 RESID 7 (V): CB 30.893 30.893 32.105 -1.212 RESID 7 (V): H 7.614 7.614 7.155 0.459 RESID 8 (T): N 113.545 113.545 115.124 -1.579 RESID 8 (T): HA 3.742 3.742 3.998 -0.256 RESID 8 (T): CA 65.911 65.911 66.537 -0.626 RESID 8 (T): CB 67.643 67.643 68.039 -0.396 RESID 8 (T): H 8.337 8.337 8.592 -0.255 RESID 9 (S): N 116.994 116.994 117.381 -0.387 RESID 9 (S): HA 4.302 4.302 4.230 0.072 RESID 9 (S): CA 61.027 61.027 61.432 -0.405 RESID 9 (S): CB 62.046 62.046 62.880 -0.834 RESID 9 (S): H 7.902 7.902 7.637 0.265 RESID 10 (D): N 122.236 122.236 121.088 1.148 RESID 10 (D): HA 4.496 4.496 4.613 -0.117 RESID 10 (D): CA 55.883 55.883 56.117 -0.234 RESID 10 (D): CB 38.121 38.121 40.727 -2.606 RESID 10 (D): H 8.357 8.357 7.778 0.579 RESID 11 (L): N 114.751 114.751 121.037 -6.286 RESID 11 (L): HA 4.310 4.310 3.976 0.334 RESID 11 (L): CA 53.691 53.691 57.704 -4.013 RESID 11 (L): CB 41.925 41.925 41.785 0.140 RESID 11 (L): H 7.721 7.721 7.656 0.065 RESID 12 (S): N 118.323 118.323 115.312 3.011 RESID 12 (S): HA 4.367 4.367 4.243 0.124 RESID 12 (S): CA 63.064 63.064 64.350 -1.286 RESID 12 (S): CB 61.381 61.381 61.424 -0.043 RESID 12 (S): H 7.808 7.808 7.825 -0.017 RESID 13 (P): HA 4.774 4.774 4.391 0.383 RESID 13 (P): CA 64.150 64.150 64.416 -0.266 RESID 13 (P): CB 30.582 30.582 31.661 -1.079 RESID 14 (C): N 113.894 113.894 117.567 -3.673 RESID 14 (C): HA 4.901 4.901 4.500 0.401 RESID 14 (C): CA 53.613 53.613 60.613 -7.000 RESID 14 (C): CB 41.164 41.164 26.389 14.775 RESID 14 (C): H 8.800 8.800 7.656 1.144 RESID 15 (L): N 122.998 122.998 122.523 0.475 RESID 15 (L): HA 3.948 3.948 3.910 0.038 RESID 15 (L): CA 59.269 59.269 58.629 0.640 RESID 15 (L): CB 40.337 40.337 41.816 -1.478 RESID 15 (L): H 8.037 8.037 8.327 -0.290 RESID 16 (T): N 112.778 112.778 113.384 -0.606 RESID 16 (T): HA 3.923 3.923 3.943 -0.020 RESID 16 (T): CA 65.499 65.499 66.947 -1.448 RESID 16 (T): CB 67.771 67.771 68.692 -0.921 RESID 16 (T): H 8.575 8.575 7.770 0.805 RESID 17 (Y): N 123.047 123.047 121.610 1.437 RESID 17 (Y): HA 4.440 4.440 4.470 -0.030 RESID 17 (Y): CA 58.730 58.730 60.180 -1.450 RESID 17 (Y): CB 38.669 38.669 38.642 0.026 RESID 17 (Y): H 7.441 7.441 7.926 -0.485 RESID 18 (L): N 120.016 120.016 118.508 1.508 RESID 18 (L): HA 3.846 3.846 3.925 -0.079 RESID 18 (L): CA 56.594 56.594 56.625 -0.031 RESID 18 (L): CB 40.792 40.792 41.818 -1.026 RESID 18 (L): H 8.878 8.878 8.356 0.522 RESID 19 (T): N 105.866 105.866 106.820 -0.954 RESID 19 (T): HA 4.776 4.776 4.299 0.477 RESID 19 (T): CA 60.526 60.526 62.590 -2.064 RESID 19 (T): CB 68.447 68.447 69.928 -1.481 RESID 19 (T): H 7.593 7.593 7.904 -0.311 RESID 20 (G): N 107.211 107.211 109.808 -2.597 RESID 20 (G): CA 44.570 44.570 44.745 -0.175 RESID 20 (G): H 7.718 7.718 7.464 0.254 RESID 21 (G): N 110.612 110.612 110.070 0.542 RESID 21 (G): CA 43.706 43.706 43.364 0.342 RESID 21 (G): H 8.399 8.399 7.884 0.515 RESID 22 (P): HA 4.640 4.640 4.528 0.112 RESID 22 (P): CA 62.058 62.058 63.632 -1.574 RESID 22 (P): CB 31.882 31.882 32.371 -0.489 RESID 23 (G): N 106.414 106.414 108.676 -2.262 RESID 23 (G): CA 42.986 42.986 44.395 -1.409 RESID 23 (G): H 8.292 8.292 7.957 0.335 RESID 24 (P): HA 4.051 4.051 3.736 0.315 RESID 24 (P): CA 60.514 60.514 62.154 -1.640 RESID 24 (P): CB 33.201 33.201 32.066 1.135 RESID 25 (S): N 120.709 120.709 119.655 1.054 RESID 25 (S): HA 4.728 4.728 4.514 0.214 RESID 25 (S): CA 55.570 55.570 56.422 -0.852 RESID 25 (S): CB 62.287 62.287 63.738 -1.451 RESID 25 (S): H 8.842 8.842 8.265 0.577 RESID 26 (P): HA 4.325 4.325 4.270 0.055 RESID 26 (P): CA 64.750 64.750 65.241 -0.491 RESID 26 (P): CB 30.837 30.837 32.002 -1.165 RESID 27 (Q): N 117.621 117.621 118.308 -0.687 RESID 27 (Q): HA 4.146 4.146 4.116 0.030 RESID 27 (Q): CA 58.985 58.985 58.791 0.194 RESID 27 (Q): CB 26.697 26.697 28.307 -1.610 RESID 27 (Q): H 8.622 8.622 8.263 0.359 RESID 28 (C): N 119.880 119.880 119.726 0.154 RESID 28 (C): HA 4.381 4.381 4.153 0.228 RESID 28 (C): CA 58.300 58.300 62.168 -3.868 RESID 28 (C): CB 36.572 36.572 25.968 10.604 RESID 28 (C): H 8.107 8.107 7.991 0.116 RESID 29 (C): N 116.049 116.049 120.017 -3.968 RESID 29 (C): HA 4.676 4.676 4.066 0.610 RESID 29 (C): CA 54.207 54.207 63.398 -9.191 RESID 29 (C): CB 32.154 32.154 26.066 6.088 RESID 29 (C): H 8.279 8.279 7.875 0.404 RESID 30 (G): N 108.311 108.311 107.494 0.817 RESID 30 (G): CA 46.450 46.450 47.360 -0.910 RESID 30 (G): H 8.790 8.790 7.990 0.800 RESID 31 (G): N 112.061 112.061 109.912 2.149 RESID 31 (G): CA 46.754 46.754 46.578 0.176 RESID 31 (G): H 7.968 7.968 7.707 0.261 RESID 32 (V): N 121.447 121.447 123.103 -1.656 RESID 32 (V): HA 3.567 3.567 3.569 -0.002 RESID 32 (V): CA 65.906 65.906 66.267 -0.362 RESID 32 (V): CB 30.984 30.984 31.269 -0.285 RESID 32 (V): H 8.129 8.129 8.388 -0.259 RESID 33 (K): N 117.852 117.852 118.186 -0.334 RESID 33 (K): HA 3.867 3.867 3.926 -0.059 RESID 33 (K): CA 59.856 59.856 59.589 0.267 RESID 33 (K): CB 31.515 31.515 31.925 -0.410 RESID 33 (K): H 8.300 8.300 7.896 0.404 RESID 34 (K): N 120.312 120.312 120.484 -0.172 RESID 34 (K): HA 4.012 4.012 4.104 -0.092 RESID 34 (K): CA 58.962 58.962 59.236 -0.274 RESID 34 (K): CB 32.139 32.139 32.451 -0.312 RESID 34 (K): H 7.940 7.940 7.390 0.550 RESID 35 (L): N 121.249 121.249 119.913 1.336 RESID 35 (L): HA 4.135 4.135 4.072 0.063 RESID 35 (L): CA 57.427 57.427 57.602 -0.175 RESID 35 (L): CB 40.642 40.642 42.245 -1.603 RESID 35 (L): H 7.904 7.904 7.686 0.218 RESID 36 (L): N 117.131 117.131 115.597 1.534 RESID 36 (L): HA 4.120 4.120 4.411 -0.291 RESID 36 (L): CA 56.215 56.215 56.285 -0.070 RESID 36 (L): CB 40.640 40.640 42.220 -1.580 RESID 36 (L): H 7.889 7.889 7.568 0.321 RESID 37 (A): N 120.483 120.483 122.462 -1.979 RESID 37 (A): HA 4.214 4.214 4.168 0.046 RESID 37 (A): CA 53.148 53.148 54.197 -1.049 RESID 37 (A): CB 17.492 17.492 18.633 -1.141 RESID 37 (A): H 7.970 7.970 8.123 -0.153 RESID 38 (A): N 118.293 118.293 118.820 -0.527 RESID 38 (A): HA 4.276 4.276 4.229 0.047 RESID 38 (A): CA 52.154 52.154 52.108 0.046 RESID 38 (A): CB 18.077 18.077 19.483 -1.406 RESID 38 (A): H 7.363 7.363 7.916 -0.553 RESID 39 (A): N 121.254 121.254 120.502 0.752 RESID 39 (A): HA 4.518 4.518 4.763 -0.245 RESID 39 (A): CA 49.935 49.935 51.144 -1.208 RESID 39 (A): CB 16.949 16.949 19.411 -2.462 RESID 39 (A): H 7.395 7.395 7.147 0.248 RESID 40 (N): N 119.862 119.862 120.847 -0.985 RESID 40 (N): HA 4.940 4.940 4.641 0.299 RESID 40 (N): CA 53.048 53.048 54.584 -1.536 RESID 40 (N): CB 39.671 39.671 39.863 -0.192 RESID 40 (N): H 8.763 8.763 8.744 0.019 RESID 41 (T): N 108.589 108.589 110.035 -1.446 RESID 41 (T): HA 4.703 4.703 4.264 0.439 RESID 41 (T): CA 58.955 58.955 60.010 -1.055 RESID 41 (T): CB 71.590 71.590 70.824 0.766 RESID 41 (T): H 7.694 7.694 7.386 0.308 RESID 42 (T): N 119.270 119.270 114.958 4.312 RESID 42 (T): HA 3.971 3.971 4.345 -0.374 RESID 42 (T): CA 68.368 68.368 66.953 1.415 RESID 42 (T): CB 65.706 65.706 66.025 -0.319 RESID 42 (T): H 9.330 9.330 8.280 1.050 RESID 43 (P): HA 4.405 4.405 4.189 0.216 RESID 43 (P): CA 65.149 65.149 66.217 -1.068 RESID 43 (P): CB 30.185 30.185 31.371 -1.186 RESID 44 (D): N 117.439 117.439 116.981 0.458 RESID 44 (D): HA 4.615 4.615 4.402 0.213 RESID 44 (D): CA 56.507 56.507 57.101 -0.594 RESID 44 (D): CB 39.964 39.964 40.222 -0.258 RESID 44 (D): H 7.353 7.353 7.669 -0.316 RESID 45 (R): N 122.345 122.345 119.215 3.130 RESID 45 (R): HA 3.831 3.831 3.947 -0.116 RESID 45 (R): CA 59.464 59.464 59.255 0.209 RESID 45 (R): CB 28.530 28.530 29.918 -1.388 RESID 45 (R): H 8.466 8.466 7.459 1.007 RESID 46 (Q): N 120.475 120.475 118.995 1.480 RESID 46 (Q): HA 3.764 3.764 4.007 -0.243 RESID 46 (Q): CA 58.848 58.848 59.063 -0.215 RESID 46 (Q): CB 27.261 27.261 28.620 -1.359 RESID 46 (Q): H 8.214 8.214 8.258 -0.044 RESID 47 (A): N 122.392 122.392 121.935 0.457 RESID 47 (A): HA 4.272 4.272 3.894 0.378 RESID 47 (A): CA 54.427 54.427 55.118 -0.691 RESID 47 (A): CB 17.337 17.337 18.224 -0.887 RESID 47 (A): H 8.150 8.150 7.598 0.552 RESID 48 (A): N 121.429 121.429 120.663 0.766 RESID 48 (A): HA 3.790 3.790 3.903 -0.113 RESID 48 (A): CA 55.381 55.381 55.261 0.120 RESID 48 (A): CB 16.262 16.262 18.440 -2.178 RESID 48 (A): H 8.633 8.633 7.669 0.964 RESID 49 (C): N 117.491 117.491 117.823 -0.332 RESID 49 (C): HA 4.120 4.120 4.002 0.118 RESID 49 (C): CA 59.720 59.720 62.923 -3.203 RESID 49 (C): CB 35.772 35.772 24.912 10.860 RESID 49 (C): H 7.645 7.645 8.165 -0.520 RESID 50 (N): N 120.998 120.998 118.740 2.258 RESID 50 (N): HA 4.485 4.485 4.423 0.062 RESID 50 (N): CA 56.093 56.093 56.225 -0.132 RESID 50 (N): CB 38.101 38.101 37.536 0.565 RESID 50 (N): H 8.265 8.265 7.932 0.333 RESID 51 (C): N 119.531 119.531 119.324 0.207 RESID 51 (C): HA 4.595 4.595 4.202 0.393 RESID 51 (C): CA 55.630 55.630 62.726 -7.096 RESID 51 (C): CB 35.660 35.660 25.910 9.750 RESID 51 (C): H 8.752 8.752 7.697 1.055 RESID 52 (L): N 123.746 123.746 121.259 2.487 RESID 52 (L): HA 4.016 4.016 3.905 0.111 RESID 52 (L): CA 57.636 57.636 58.232 -0.596 RESID 52 (L): CB 41.128 41.128 41.870 -0.743 RESID 52 (L): H 8.576 8.576 8.697 -0.121 RESID 53 (K): N 121.121 121.121 120.151 0.970 RESID 53 (K): HA 4.044 4.044 3.918 0.126 RESID 53 (K): CA 58.965 58.965 59.598 -0.633 RESID 53 (K): CB 32.663 32.663 32.193 0.470 RESID 53 (K): H 8.398 8.398 8.446 -0.048 RESID 54 (S): N 114.194 114.194 112.823 1.371 RESID 54 (S): HA 4.257 4.257 4.240 0.017 RESID 54 (S): CA 60.520 60.520 60.849 -0.329 RESID 54 (S): CB 62.229 62.229 62.878 -0.649 RESID 54 (S): H 7.972 7.972 7.710 0.262 RESID 55 (A): N 124.997 124.997 123.048 1.949 RESID 55 (A): HA 4.138 4.138 4.111 0.027 RESID 55 (A): CA 54.118 54.118 54.595 -0.477 RESID 55 (A): CB 16.630 16.630 18.461 -1.831 RESID 55 (A): H 8.317 8.317 7.131 1.186 RESID 56 (A): N 119.526 119.526 120.244 -0.718 RESID 56 (A): HA 3.909 3.909 4.074 -0.165 RESID 56 (A): CA 54.220 54.220 54.176 0.044 RESID 56 (A): CB 16.183 16.183 18.471 -2.288 RESID 56 (A): H 8.419 8.419 8.577 -0.158 RESID 57 (G): N 102.346 102.346 105.468 -3.122 RESID 57 (G): CA 45.331 45.331 45.995 -0.664 RESID 57 (G): H 7.766 7.766 7.846 -0.080 RESID 58 (S): N 114.542 114.542 114.831 -0.289 RESID 58 (S): HA 4.570 4.570 4.498 0.072 RESID 58 (S): CA 58.053 58.053 57.355 0.698 RESID 58 (S): CB 63.586 63.586 63.665 -0.079 RESID 58 (S): H 7.644 7.644 7.523 0.121 RESID 59 (I): N 123.033 123.033 125.251 -2.218 RESID 59 (I): HA 4.135 4.135 4.188 -0.053 RESID 59 (I): CA 60.213 60.213 59.642 0.572 RESID 59 (I): CB 37.490 37.490 37.029 0.461 RESID 59 (I): H 7.217 7.217 7.485 -0.268 RESID 60 (T): N 123.206 123.206 123.374 -0.168 RESID 60 (T): HA 4.042 4.042 4.149 -0.107 RESID 60 (T): CA 64.017 64.017 63.265 0.752 RESID 60 (T): CB 68.029 68.029 68.914 -0.885 RESID 60 (T): H 8.316 8.316 8.596 -0.280 RESID 61 (K): N 120.529 120.529 122.858 -2.329 RESID 61 (K): HA 4.245 4.245 3.968 0.277 RESID 61 (K): CA 54.976 54.976 56.722 -1.746 RESID 61 (K): CB 29.834 29.834 31.165 -1.331 RESID 61 (K): H 8.363 8.363 8.548 -0.185 RESID 62 (L): N 120.294 120.294 120.642 -0.348 RESID 62 (L): HA 3.851 3.851 4.112 -0.261 RESID 62 (L): CA 55.417 55.417 55.939 -0.522 RESID 62 (L): CB 41.890 41.890 42.669 -0.779 RESID 62 (L): H 7.281 7.281 7.794 -0.513 RESID 63 (N): N 127.060 127.060 124.013 3.047 RESID 63 (N): HA 4.911 4.911 4.967 -0.056 RESID 63 (N): CA 51.736 51.736 52.108 -0.372 RESID 63 (N): CB 37.757 37.757 39.720 -1.963 RESID 63 (N): H 9.140 9.140 8.766 0.374 RESID 64 (T): N 120.092 120.092 119.448 0.644 RESID 64 (T): HA 3.858 3.858 3.970 -0.112 RESID 64 (T): CA 64.785 64.785 65.431 -0.646 RESID 64 (T): CB 67.348 67.348 68.852 -1.504 RESID 64 (T): H 8.591 8.591 8.735 -0.144 RESID 65 (N): N 122.671 122.671 119.385 3.286 RESID 65 (N): HA 4.528 4.528 4.510 0.018 RESID 65 (N): CA 55.665 55.665 56.184 -0.519 RESID 65 (N): CB 36.803 36.803 38.243 -1.440 RESID 65 (N): H 8.214 8.214 8.063 0.151 RESID 66 (N): N 123.244 123.244 118.711 4.533 RESID 66 (N): HA 4.363 4.363 4.401 -0.038 RESID 66 (N): CA 54.303 54.303 55.501 -1.198 RESID 66 (N): CB 34.749 34.749 37.797 -3.048 RESID 66 (N): H 8.554 8.554 7.683 0.871 RESID 67 (A): N 122.056 122.056 122.508 -0.452 RESID 67 (A): HA 3.915 3.915 4.022 -0.107 RESID 67 (A): CA 55.051 55.051 54.667 0.384 RESID 67 (A): CB 16.949 16.949 18.499 -1.550 RESID 67 (A): H 8.247 8.247 8.275 -0.028 RESID 68 (A): N 117.452 117.452 119.581 -2.129 RESID 68 (A): HA 4.289 4.289 4.111 0.178 RESID 68 (A): CA 53.535 53.535 54.024 -0.489 RESID 68 (A): CB 17.509 17.509 19.439 -1.931 RESID 68 (A): H 7.729 7.729 7.576 0.153 RESID 69 (A): N 118.674 118.674 121.986 -3.312 RESID 69 (A): HA 4.367 4.367 4.210 0.157 RESID 69 (A): CA 52.213 52.213 54.600 -2.387 RESID 69 (A): CB 18.770 18.770 18.335 0.435 RESID 69 (A): H 7.793 7.793 7.603 0.190 RESID 70 (L): N 117.440 117.440 121.815 -4.375 RESID 70 (L): HA 4.200 4.200 4.343 -0.143 RESID 70 (L): CA 60.036 60.036 59.552 0.484 RESID 70 (L): CB 38.800 38.800 39.811 -1.011 RESID 70 (L): H 7.622 7.622 7.906 -0.284 RESID 71 (P): HA 3.903 3.903 4.253 -0.350 RESID 71 (P): CA 66.495 66.495 65.318 1.177 RESID 71 (P): CB 29.877 29.877 31.078 -1.201 RESID 72 (G): N 106.133 106.133 107.888 -1.755 RESID 72 (G): CA 46.421 46.421 46.978 -0.557 RESID 72 (G): H 8.435 8.435 8.034 0.401 RESID 73 (K): N 121.515 121.515 121.248 0.267 RESID 73 (K): HA 4.197 4.197 4.299 -0.102 RESID 73 (K): CA 57.499 57.499 58.010 -0.511 RESID 73 (K): CB 31.999 31.999 32.621 -0.622 RESID 73 (K): H 8.409 8.409 8.460 -0.051 RESID 74 (C): N 114.783 114.783 117.385 -2.602 RESID 74 (C): HA 4.949 4.949 4.554 0.395 RESID 74 (C): CA 51.661 51.661 58.481 -6.820 RESID 74 (C): CB 34.763 34.763 26.137 8.626 RESID 74 (C): H 7.848 7.848 7.545 0.303 RESID 75 (G): N 109.635 109.635 108.150 1.485 RESID 75 (G): CA 45.896 45.896 45.666 0.230 RESID 75 (G): H 7.958 7.958 7.578 0.380 RESID 76 (V): N 115.877 115.877 118.517 -2.640 RESID 76 (V): HA 4.457 4.457 4.301 0.156 RESID 76 (V): CA 58.986 58.986 61.322 -2.336 RESID 76 (V): CB 33.598 33.598 32.735 0.863 RESID 76 (V): H 8.156 8.156 8.186 -0.030 RESID 77 (N): N 121.422 121.422 124.951 -3.529 RESID 77 (N): HA 4.829 4.829 4.756 0.073 RESID 77 (N): CA 51.789 51.789 52.103 -0.314 RESID 77 (N): CB 39.118 39.118 39.115 0.003 RESID 77 (N): H 8.398 8.398 8.197 0.201 RESID 78 (I): N 119.375 119.375 119.344 0.031 RESID 78 (I): HA 4.640 4.640 4.452 0.188 RESID 78 (I): CA 57.185 57.185 57.114 0.071 RESID 78 (I): CB 39.656 39.656 37.537 2.119 RESID 78 (I): H 8.022 8.022 8.045 -0.023 RESID 79 (P): HA 4.601 4.601 4.324 0.277 RESID 79 (P): CA 62.877 62.877 64.145 -1.268 RESID 79 (P): CB 29.833 29.833 31.994 -2.161 RESID 80 (Y): N 115.555 115.555 116.257 -0.702 RESID 80 (Y): HA 4.782 4.782 4.683 0.099 RESID 80 (Y): CA 54.030 54.030 55.998 -1.968 RESID 80 (Y): CB 39.347 39.347 39.179 0.168 RESID 80 (Y): H 6.743 6.743 6.845 -0.102 RESID 81 (K): N 117.339 117.339 119.633 -2.294 RESID 81 (K): HA 4.502 4.502 4.558 -0.056 RESID 81 (K): CA 53.866 53.866 54.766 -0.900 RESID 81 (K): CB 33.442 33.442 34.679 -1.238 RESID 81 (K): H 8.334 8.334 8.243 0.091 RESID 82 (I): N 126.103 126.103 121.116 4.987 RESID 82 (I): HA 3.972 3.972 4.480 -0.508 RESID 82 (I): CA 61.457 61.457 61.430 0.027 RESID 82 (I): CB 35.692 35.692 38.198 -2.506 RESID 82 (I): H 9.201 9.201 8.640 0.561 RESID 83 (S): N 119.780 119.780 119.983 -0.203 RESID 83 (S): HA 4.570 4.570 4.677 -0.107 RESID 83 (S): CA 55.560 55.560 58.162 -2.602 RESID 83 (S): CB 63.852 63.852 66.078 -2.226 RESID 83 (S): H 7.421 7.421 8.172 -0.751 RESID 84 (T): N 113.742 113.742 116.385 -2.643 RESID 84 (T): HA 4.240 4.240 4.315 -0.075 RESID 84 (T): CA 63.400 63.400 63.201 0.199 RESID 84 (T): CB 67.971 67.971 68.712 -0.741 RESID 84 (T): H 8.703 8.703 8.531 0.172 RESID 85 (T): N 108.994 108.994 113.058 -4.064 RESID 85 (T): HA 4.441 4.441 4.511 -0.070 RESID 85 (T): CA 60.606 60.606 60.912 -0.306 RESID 85 (T): CB 68.446 68.446 69.570 -1.124 RESID 85 (T): H 8.034 8.034 7.530 0.504 RESID 86 (T): N 120.666 120.666 117.899 2.767 RESID 86 (T): HA 3.869 3.869 4.483 -0.614 RESID 86 (T): CA 63.395 63.395 61.649 1.746 RESID 86 (T): CB 69.597 69.597 71.056 -1.459 RESID 86 (T): H 7.094 7.094 7.635 -0.541 RESID 87 (N): N 124.625 124.625 123.323 1.302 RESID 87 (N): HA 4.864 4.864 4.944 -0.080 RESID 87 (N): CA 50.689 50.689 52.016 -1.327 RESID 87 (N): CB 37.072 37.072 38.728 -1.656 RESID 87 (N): H 8.758 8.758 8.605 0.153 RESID 88 (C): N 123.141 123.141 121.460 1.681 RESID 88 (C): HA 4.283 4.283 4.268 0.015 RESID 88 (C): CA 55.921 55.921 59.855 -3.934 RESID 88 (C): CB 38.389 38.389 26.742 11.647 RESID 88 (C): H 8.787 8.787 8.918 -0.131 RESID 89 (N): N 115.215 115.215 118.800 -3.585 RESID 89 (N): HA 4.640 4.640 4.553 0.087 RESID 89 (N): CA 54.137 54.137 55.551 -1.414 RESID 89 (N): CB 37.733 37.733 38.128 -0.395 RESID 89 (N): H 8.354 8.354 8.543 -0.189 RESID 90 (T): N 107.951 107.951 109.144 -1.193 RESID 90 (T): HA 4.436 4.436 4.286 0.150 RESID 90 (T): CA 60.400 60.400 62.547 -2.147 RESID 90 (T): CB 68.312 68.312 69.798 -1.486 RESID 90 (T): H 7.426 7.426 7.610 -0.184 RESID 91 (V): N 122.911 122.911 124.237 -1.326 RESID 91 (V): HA 3.757 3.757 3.978 -0.221 RESID 91 (V): CA 61.847 61.847 63.385 -1.538 RESID 91 (V): CB 31.984 31.984 31.710 0.273 RESID 91 (V): H 6.937 6.937 7.325 -0.388 RESID 92 (K): N 126.987 126.987 128.397 -1.410 RESID 92 (K): HA 4.381 4.381 4.590 -0.209 RESID 92 (K): CA 54.742 54.742 55.790 -1.048 RESID 92 (K): CB 31.422 31.422 32.895 -1.473 RESID 92 (K): H 8.204 8.204 8.470 -0.266 N HA C CA CB H RESID 3 (S): -0.932 0.239 ----- -3.536 -0.559 -0.272 RESID 4 (C): 4.460 0.125 ----- -5.513 4.168 0.651 RESID 5 (G): 0.469 ----- ----- -1.592 ----- 0.119 RESID 6 (A): 3.424 0.047 ----- 0.417 -1.058 -0.500 RESID 7 (V): -0.986 -0.024 ----- -0.548 -1.212 0.459 RESID 8 (T): -1.579 -0.256 ----- -0.626 -0.396 -0.255 RESID 9 (S): -0.387 0.072 ----- -0.405 -0.834 0.265 RESID 10 (D): 1.148 -0.117 ----- -0.234 -2.606 0.579 RESID 11 (L): -6.286 0.334 ----- -4.013 0.140 0.065 RESID 12 (S): 3.011 0.124 ----- -1.286 -0.043 -0.017 RESID 13 (P): ----- 0.383 ----- -0.266 -1.079 ----- RESID 14 (C): -3.673 0.401 ----- -7.000 14.775 1.144 RESID 15 (L): 0.475 0.038 ----- 0.640 -1.478 -0.290 RESID 16 (T): -0.606 -0.020 ----- -1.448 -0.921 0.805 RESID 17 (Y): 1.437 -0.030 ----- -1.450 0.026 -0.485 RESID 18 (L): 1.508 -0.079 ----- -0.031 -1.026 0.522 RESID 19 (T): -0.954 0.477 ----- -2.064 -1.481 -0.311 RESID 20 (G): -2.597 ----- ----- -0.175 ----- 0.254 RESID 21 (G): 0.542 ----- ----- 0.342 ----- 0.515 RESID 22 (P): ----- 0.112 ----- -1.574 -0.489 ----- RESID 23 (G): -2.262 ----- ----- -1.409 ----- 0.335 RESID 24 (P): ----- 0.315 ----- -1.640 1.135 ----- RESID 25 (S): 1.054 0.214 ----- -0.852 -1.451 0.577 RESID 26 (P): ----- 0.055 ----- -0.491 -1.165 ----- RESID 27 (Q): -0.687 0.030 ----- 0.194 -1.610 0.359 RESID 28 (C): 0.154 0.228 ----- -3.868 10.604 0.116 RESID 29 (C): -3.968 0.610 ----- -9.191 6.088 0.404 RESID 30 (G): 0.817 ----- ----- -0.910 ----- 0.800 RESID 31 (G): 2.149 ----- ----- 0.176 ----- 0.261 RESID 32 (V): -1.656 -0.002 ----- -0.362 -0.285 -0.259 RESID 33 (K): -0.334 -0.059 ----- 0.267 -0.410 0.404 RESID 34 (K): -0.172 -0.092 ----- -0.274 -0.312 0.550 RESID 35 (L): 1.336 0.063 ----- -0.175 -1.603 0.218 RESID 36 (L): 1.534 -0.291 ----- -0.070 -1.580 0.321 RESID 37 (A): -1.979 0.046 ----- -1.049 -1.141 -0.153 RESID 38 (A): -0.527 0.047 ----- 0.046 -1.406 -0.553 RESID 39 (A): 0.752 -0.245 ----- -1.208 -2.462 0.248 RESID 40 (N): -0.985 0.299 ----- -1.536 -0.192 0.019 RESID 41 (T): -1.446 0.439 ----- -1.055 0.766 0.308 RESID 42 (T): 4.312 -0.374 ----- 1.415 -0.319 1.050 RESID 43 (P): ----- 0.216 ----- -1.068 -1.186 ----- RESID 44 (D): 0.458 0.213 ----- -0.594 -0.258 -0.316 RESID 45 (R): 3.130 -0.116 ----- 0.209 -1.388 1.007 RESID 46 (Q): 1.480 -0.243 ----- -0.215 -1.359 -0.044 RESID 47 (A): 0.457 0.378 ----- -0.691 -0.887 0.552 RESID 48 (A): 0.766 -0.113 ----- 0.120 -2.178 0.964 RESID 49 (C): -0.332 0.118 ----- -3.203 10.860 -0.520 RESID 50 (N): 2.258 0.062 ----- -0.132 0.565 0.333 RESID 51 (C): 0.207 0.393 ----- -7.096 9.750 1.055 RESID 52 (L): 2.487 0.111 ----- -0.596 -0.743 -0.121 RESID 53 (K): 0.970 0.126 ----- -0.633 0.470 -0.048 RESID 54 (S): 1.371 0.017 ----- -0.329 -0.649 0.262 RESID 55 (A): 1.949 0.027 ----- -0.477 -1.831 1.186 RESID 56 (A): -0.718 -0.165 ----- 0.044 -2.288 -0.158 RESID 57 (G): -3.122 ----- ----- -0.664 ----- -0.080 RESID 58 (S): -0.289 0.072 ----- 0.698 -0.079 0.121 RESID 59 (I): -2.218 -0.053 ----- 0.572 0.461 -0.268 RESID 60 (T): -0.168 -0.107 ----- 0.752 -0.885 -0.280 RESID 61 (K): -2.329 0.277 ----- -1.746 -1.331 -0.185 RESID 62 (L): -0.348 -0.261 ----- -0.522 -0.779 -0.513 RESID 63 (N): 3.047 -0.056 ----- -0.372 -1.963 0.374 RESID 64 (T): 0.644 -0.112 ----- -0.646 -1.504 -0.144 RESID 65 (N): 3.286 0.018 ----- -0.519 -1.440 0.151 RESID 66 (N): 4.533 -0.038 ----- -1.198 -3.048 0.871 RESID 67 (A): -0.452 -0.107 ----- 0.384 -1.550 -0.028 RESID 68 (A): -2.129 0.178 ----- -0.489 -1.931 0.153 RESID 69 (A): -3.312 0.157 ----- -2.387 0.435 0.190 RESID 70 (L): -4.375 -0.143 ----- 0.484 -1.011 -0.284 RESID 71 (P): ----- -0.350 ----- 1.177 -1.201 ----- RESID 72 (G): -1.755 ----- ----- -0.557 ----- 0.401 RESID 73 (K): 0.267 -0.102 ----- -0.511 -0.622 -0.051 RESID 74 (C): -2.602 0.395 ----- -6.820 8.626 0.303 RESID 75 (G): 1.485 ----- ----- 0.230 ----- 0.380 RESID 76 (V): -2.640 0.156 ----- -2.336 0.863 -0.030 RESID 77 (N): -3.529 0.073 ----- -0.314 0.003 0.201 RESID 78 (I): 0.031 0.188 ----- 0.071 2.119 -0.023 RESID 79 (P): ----- 0.277 ----- -1.268 -2.161 ----- RESID 80 (Y): -0.702 0.099 ----- -1.968 0.168 -0.102 RESID 81 (K): -2.294 -0.056 ----- -0.900 -1.238 0.091 RESID 82 (I): 4.987 -0.508 ----- 0.027 -2.506 0.561 RESID 83 (S): -0.203 -0.107 ----- -2.602 -2.226 -0.751 RESID 84 (T): -2.643 -0.075 ----- 0.199 -0.741 0.172 RESID 85 (T): -4.064 -0.070 ----- -0.306 -1.124 0.504 RESID 86 (T): 2.767 -0.614 ----- 1.746 -1.459 -0.541 RESID 87 (N): 1.302 -0.080 ----- -1.327 -1.656 0.153 RESID 88 (C): 1.681 0.015 ----- -3.934 11.647 -0.131 RESID 89 (N): -3.585 0.087 ----- -1.414 -0.395 -0.189 RESID 90 (T): -1.193 0.150 ----- -2.147 -1.486 -0.184 RESID 91 (V): -1.326 -0.221 ----- -1.538 0.273 -0.388 RESID 92 (K): -1.410 -0.209 ----- -1.048 -1.473 -0.266 DATA CS_STAT_INFO N RMS: 2.230 ppm Count: 84 Average Difference: 0.144 +/- 2.239 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 100 Average Difference: -0.061 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.154 ppm Count: 91 Average Difference: 1.110 +/- 1.856 ppm DATA CS_STAT_INFO CB RMS: 3.376 ppm Count: 82 Average Difference: -0.119 +/- 3.394 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 84 Average Difference: -0.150 +/- 0.431 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 122.926 -1.882 RESID 2 (I): HA 4.322 4.322 4.042 0.280 RESID 2 (I): CA 58.816 58.816 61.675 -2.859 RESID 2 (I): CB 38.202 38.202 37.511 0.691 RESID 2 (I): H 8.570 8.570 8.306 0.264 RESID 3 (S): N 120.308 120.308 123.330 -3.022 RESID 3 (S): HA 4.785 4.785 4.495 0.290 RESID 3 (S): CA 55.188 55.188 59.724 -4.536 RESID 3 (S): CB 63.880 63.880 64.476 -0.596 RESID 3 (S): H 8.335 8.335 8.819 -0.484 RESID 4 (C): N 122.758 122.758 116.620 6.138 RESID 4 (C): HA 4.629 4.629 4.532 0.097 RESID 4 (C): CA 54.637 54.637 59.548 -4.911 RESID 4 (C): CB 32.296 32.296 28.225 4.071 RESID 4 (C): H 9.388 9.388 8.319 1.069 RESID 5 (G): N 110.873 110.873 110.044 0.829 RESID 5 (G): CA 46.355 46.355 48.154 -1.799 RESID 5 (G): H 8.836 8.836 8.685 0.151 RESID 6 (A): N 125.059 125.059 120.894 4.165 RESID 6 (A): HA 4.266 4.266 4.138 0.128 RESID 6 (A): CA 53.833 53.833 53.533 0.300 RESID 6 (A): CB 17.580 17.580 18.605 -1.025 RESID 6 (A): H 7.591 7.591 7.999 -0.408 RESID 7 (V): N 117.520 117.520 118.230 -0.710 RESID 7 (V): HA 3.756 3.756 3.762 -0.006 RESID 7 (V): CA 65.367 65.367 65.422 -0.056 RESID 7 (V): CB 30.893 30.893 31.699 -0.806 RESID 7 (V): H 7.614 7.614 7.446 0.168 RESID 8 (T): N 113.545 113.545 115.721 -2.176 RESID 8 (T): HA 3.742 3.742 4.070 -0.328 RESID 8 (T): CA 65.911 65.911 66.476 -0.565 RESID 8 (T): CB 67.643 67.643 68.561 -0.918 RESID 8 (T): H 8.337 8.337 8.197 0.140 RESID 9 (S): N 116.994 116.994 117.670 -0.676 RESID 9 (S): HA 4.302 4.302 4.202 0.100 RESID 9 (S): CA 61.027 61.027 61.221 -0.194 RESID 9 (S): CB 62.046 62.046 63.204 -1.158 RESID 9 (S): H 7.902 7.902 7.603 0.299 RESID 10 (D): N 122.236 122.236 119.982 2.254 RESID 10 (D): HA 4.496 4.496 4.652 -0.156 RESID 10 (D): CA 55.883 55.883 55.680 0.203 RESID 10 (D): CB 38.121 38.121 41.022 -2.901 RESID 10 (D): H 8.357 8.357 7.801 0.556 RESID 11 (L): N 114.751 114.751 120.465 -5.714 RESID 11 (L): HA 4.310 4.310 4.014 0.296 RESID 11 (L): CA 53.691 53.691 57.553 -3.862 RESID 11 (L): CB 41.925 41.925 41.797 0.128 RESID 11 (L): H 7.721 7.721 7.420 0.301 RESID 12 (S): N 118.323 118.323 115.208 3.115 RESID 12 (S): HA 4.367 4.367 4.258 0.109 RESID 12 (S): CA 63.064 63.064 63.526 -0.462 RESID 12 (S): CB 61.381 61.381 61.824 -0.443 RESID 12 (S): H 7.808 7.808 8.031 -0.223 RESID 13 (P): HA 4.774 4.774 4.421 0.353 RESID 13 (P): CA 64.150 64.150 64.516 -0.366 RESID 13 (P): CB 30.582 30.582 31.474 -0.892 RESID 14 (C): N 113.894 113.894 117.195 -3.301 RESID 14 (C): HA 4.901 4.901 4.520 0.381 RESID 14 (C): CA 53.613 53.613 61.248 -7.635 RESID 14 (C): CB 41.164 41.164 26.102 15.062 RESID 14 (C): H 8.800 8.800 7.621 1.179 RESID 15 (L): N 122.998 122.998 122.526 0.472 RESID 15 (L): HA 3.948 3.948 3.899 0.049 RESID 15 (L): CA 59.269 59.269 58.587 0.682 RESID 15 (L): CB 40.337 40.337 41.805 -1.468 RESID 15 (L): H 8.037 8.037 8.312 -0.275 RESID 16 (T): N 112.778 112.778 113.421 -0.643 RESID 16 (T): HA 3.923 3.923 3.947 -0.024 RESID 16 (T): CA 65.499 65.499 67.028 -1.529 RESID 16 (T): CB 67.771 67.771 68.756 -0.985 RESID 16 (T): H 8.575 8.575 7.783 0.792 RESID 17 (Y): N 123.047 123.047 121.311 1.736 RESID 17 (Y): HA 4.440 4.440 4.498 -0.058 RESID 17 (Y): CA 58.730 58.730 59.252 -0.522 RESID 17 (Y): CB 38.669 38.669 38.523 0.146 RESID 17 (Y): H 7.441 7.441 7.980 -0.539 RESID 18 (L): N 120.016 120.016 118.374 1.642 RESID 18 (L): HA 3.846 3.846 3.969 -0.123 RESID 18 (L): CA 56.594 56.594 56.468 0.127 RESID 18 (L): CB 40.792 40.792 41.693 -0.901 RESID 18 (L): H 8.878 8.878 8.234 0.644 RESID 19 (T): N 105.866 105.866 107.820 -1.954 RESID 19 (T): HA 4.776 4.776 4.344 0.432 RESID 19 (T): CA 60.526 60.526 62.201 -1.675 RESID 19 (T): CB 68.447 68.447 69.728 -1.281 RESID 19 (T): H 7.593 7.593 7.760 -0.167 RESID 20 (G): N 107.211 107.211 109.194 -1.983 RESID 20 (G): CA 44.570 44.570 44.862 -0.292 RESID 20 (G): H 7.718 7.718 7.513 0.205 RESID 21 (G): N 110.612 110.612 110.161 0.451 RESID 21 (G): CA 43.706 43.706 43.368 0.338 RESID 21 (G): H 8.399 8.399 7.878 0.521 RESID 22 (P): HA 4.640 4.640 4.504 0.136 RESID 22 (P): CA 62.058 62.058 63.605 -1.547 RESID 22 (P): CB 31.882 31.882 32.396 -0.514 RESID 23 (G): N 106.414 106.414 108.230 -1.816 RESID 23 (G): CA 42.986 42.986 44.164 -1.178 RESID 23 (G): H 8.292 8.292 7.799 0.493 RESID 24 (P): HA 4.051 4.051 3.666 0.385 RESID 24 (P): CA 60.514 60.514 62.189 -1.675 RESID 24 (P): CB 33.201 33.201 32.003 1.198 RESID 25 (S): N 120.709 120.709 119.895 0.814 RESID 25 (S): HA 4.728 4.728 4.478 0.250 RESID 25 (S): CA 55.570 55.570 56.734 -1.165 RESID 25 (S): CB 62.287 62.287 62.492 -0.205 RESID 25 (S): H 8.842 8.842 8.201 0.641 RESID 26 (P): HA 4.325 4.325 4.241 0.084 RESID 26 (P): CA 64.750 64.750 65.493 -0.744 RESID 26 (P): CB 30.837 30.837 31.876 -1.039 RESID 27 (Q): N 117.621 117.621 117.347 0.274 RESID 27 (Q): HA 4.146 4.146 4.125 0.021 RESID 27 (Q): CA 58.985 58.985 59.032 -0.047 RESID 27 (Q): CB 26.697 26.697 27.997 -1.300 RESID 27 (Q): H 8.622 8.622 8.963 -0.341 RESID 28 (C): N 119.880 119.880 118.927 0.953 RESID 28 (C): HA 4.381 4.381 4.252 0.129 RESID 28 (C): CA 58.300 58.300 61.493 -3.193 RESID 28 (C): CB 36.572 36.572 25.622 10.950 RESID 28 (C): H 8.107 8.107 8.133 -0.026 RESID 29 (C): N 116.049 116.049 120.093 -4.044 RESID 29 (C): HA 4.676 4.676 4.091 0.585 RESID 29 (C): CA 54.207 54.207 63.439 -9.232 RESID 29 (C): CB 32.154 32.154 26.105 6.049 RESID 29 (C): H 8.279 8.279 7.901 0.378 RESID 30 (G): N 108.311 108.311 107.440 0.871 RESID 30 (G): CA 46.450 46.450 47.337 -0.887 RESID 30 (G): H 8.790 8.790 8.009 0.781 RESID 31 (G): N 112.061 112.061 110.102 1.959 RESID 31 (G): CA 46.754 46.754 46.408 0.346 RESID 31 (G): H 7.968 7.968 7.683 0.285 RESID 32 (V): N 121.447 121.447 123.051 -1.604 RESID 32 (V): HA 3.567 3.567 3.431 0.136 RESID 32 (V): CA 65.906 65.906 66.827 -0.921 RESID 32 (V): CB 30.984 30.984 31.610 -0.626 RESID 32 (V): H 8.129 8.129 8.396 -0.267 RESID 33 (K): N 117.852 117.852 118.052 -0.200 RESID 33 (K): HA 3.867 3.867 3.961 -0.094 RESID 33 (K): CA 59.856 59.856 59.547 0.308 RESID 33 (K): CB 31.515 31.515 31.950 -0.435 RESID 33 (K): H 8.300 8.300 7.861 0.439 RESID 34 (K): N 120.312 120.312 120.486 -0.174 RESID 34 (K): HA 4.012 4.012 4.110 -0.098 RESID 34 (K): CA 58.962 58.962 59.096 -0.134 RESID 34 (K): CB 32.139 32.139 32.457 -0.318 RESID 34 (K): H 7.940 7.940 7.404 0.536 RESID 35 (L): N 121.249 121.249 120.644 0.605 RESID 35 (L): HA 4.135 4.135 4.048 0.087 RESID 35 (L): CA 57.427 57.427 57.797 -0.370 RESID 35 (L): CB 40.642 40.642 42.143 -1.501 RESID 35 (L): H 7.904 7.904 7.745 0.160 RESID 36 (L): N 117.131 117.131 117.236 -0.105 RESID 36 (L): HA 4.120 4.120 4.104 0.016 RESID 36 (L): CA 56.215 56.215 57.524 -1.309 RESID 36 (L): CB 40.640 40.640 42.133 -1.494 RESID 36 (L): H 7.889 7.889 7.598 0.291 RESID 37 (A): N 120.483 120.483 121.264 -0.781 RESID 37 (A): HA 4.214 4.214 4.128 0.086 RESID 37 (A): CA 53.148 53.148 53.877 -0.729 RESID 37 (A): CB 17.492 17.492 18.626 -1.134 RESID 37 (A): H 7.970 7.970 7.965 0.005 RESID 38 (A): N 118.293 118.293 119.198 -0.905 RESID 38 (A): HA 4.276 4.276 4.194 0.082 RESID 38 (A): CA 52.154 52.154 52.709 -0.555 RESID 38 (A): CB 18.077 18.077 19.410 -1.333 RESID 38 (A): H 7.363 7.363 7.545 -0.182 RESID 39 (A): N 121.254 121.254 120.657 0.597 RESID 39 (A): HA 4.518 4.518 4.586 -0.068 RESID 39 (A): CA 49.935 49.935 51.044 -1.109 RESID 39 (A): CB 16.949 16.949 18.894 -1.945 RESID 39 (A): H 7.395 7.395 7.190 0.205 RESID 40 (N): N 119.862 119.862 119.368 0.494 RESID 40 (N): HA 4.940 4.940 4.543 0.397 RESID 40 (N): CA 53.048 53.048 54.776 -1.728 RESID 40 (N): CB 39.671 39.671 39.160 0.512 RESID 40 (N): H 8.763 8.763 8.551 0.212 RESID 41 (T): N 108.589 108.589 110.609 -2.020 RESID 41 (T): HA 4.703 4.703 4.417 0.286 RESID 41 (T): CA 58.955 58.955 60.749 -1.794 RESID 41 (T): CB 71.590 71.590 71.028 0.562 RESID 41 (T): H 7.694 7.694 7.567 0.127 RESID 42 (T): N 119.270 119.270 115.396 3.874 RESID 42 (T): HA 3.971 3.971 4.366 -0.395 RESID 42 (T): CA 68.368 68.368 67.558 0.810 RESID 42 (T): CB 65.706 65.706 67.534 -1.828 RESID 42 (T): H 9.330 9.330 8.352 0.978 RESID 43 (P): HA 4.405 4.405 4.124 0.281 RESID 43 (P): CA 65.149 65.149 66.301 -1.152 RESID 43 (P): CB 30.185 30.185 31.442 -1.256 RESID 44 (D): N 117.439 117.439 116.957 0.482 RESID 44 (D): HA 4.615 4.615 4.407 0.208 RESID 44 (D): CA 56.507 56.507 57.276 -0.769 RESID 44 (D): CB 39.964 39.964 40.260 -0.296 RESID 44 (D): H 7.353 7.353 7.727 -0.374 RESID 45 (R): N 122.345 122.345 119.709 2.636 RESID 45 (R): HA 3.831 3.831 3.981 -0.150 RESID 45 (R): CA 59.464 59.464 59.229 0.235 RESID 45 (R): CB 28.530 28.530 30.045 -1.515 RESID 45 (R): H 8.466 8.466 7.504 0.962 RESID 46 (Q): N 120.475 120.475 118.950 1.525 RESID 46 (Q): HA 3.764 3.764 4.039 -0.275 RESID 46 (Q): CA 58.848 58.848 59.174 -0.326 RESID 46 (Q): CB 27.261 27.261 28.625 -1.364 RESID 46 (Q): H 8.214 8.214 8.235 -0.021 RESID 47 (A): N 122.392 122.392 122.157 0.235 RESID 47 (A): HA 4.272 4.272 3.882 0.390 RESID 47 (A): CA 54.427 54.427 55.151 -0.724 RESID 47 (A): CB 17.337 17.337 18.227 -0.890 RESID 47 (A): H 8.150 8.150 7.602 0.548 RESID 48 (A): N 121.429 121.429 120.537 0.892 RESID 48 (A): HA 3.790 3.790 3.878 -0.088 RESID 48 (A): CA 55.381 55.381 55.391 -0.010 RESID 48 (A): CB 16.262 16.262 18.393 -2.131 RESID 48 (A): H 8.633 8.633 7.675 0.958 RESID 49 (C): N 117.491 117.491 117.959 -0.468 RESID 49 (C): HA 4.120 4.120 4.073 0.047 RESID 49 (C): CA 59.720 59.720 62.705 -2.985 RESID 49 (C): CB 35.772 35.772 24.970 10.802 RESID 49 (C): H 7.645 7.645 8.179 -0.534 RESID 50 (N): N 120.998 120.998 117.925 3.073 RESID 50 (N): HA 4.485 4.485 4.517 -0.032 RESID 50 (N): CA 56.093 56.093 56.063 0.030 RESID 50 (N): CB 38.101 38.101 37.294 0.807 RESID 50 (N): H 8.265 8.265 8.280 -0.015 RESID 51 (C): N 119.531 119.531 119.392 0.139 RESID 51 (C): HA 4.595 4.595 4.272 0.323 RESID 51 (C): CA 55.630 55.630 61.918 -6.288 RESID 51 (C): CB 35.660 35.660 26.353 9.307 RESID 51 (C): H 8.752 8.752 7.772 0.980 RESID 52 (L): N 123.746 123.746 122.230 1.516 RESID 52 (L): HA 4.016 4.016 3.898 0.118 RESID 52 (L): CA 57.636 57.636 58.201 -0.565 RESID 52 (L): CB 41.128 41.128 41.764 -0.636 RESID 52 (L): H 8.576 8.576 8.764 -0.188 RESID 53 (K): N 121.121 121.121 119.528 1.593 RESID 53 (K): HA 4.044 4.044 3.906 0.138 RESID 53 (K): CA 58.965 58.965 59.654 -0.689 RESID 53 (K): CB 32.663 32.663 32.198 0.465 RESID 53 (K): H 8.398 8.398 8.472 -0.074 RESID 54 (S): N 114.194 114.194 113.713 0.481 RESID 54 (S): HA 4.257 4.257 4.192 0.065 RESID 54 (S): CA 60.520 60.520 60.789 -0.269 RESID 54 (S): CB 62.229 62.229 63.217 -0.988 RESID 54 (S): H 7.972 7.972 7.746 0.226 RESID 55 (A): N 124.997 124.997 124.352 0.645 RESID 55 (A): HA 4.138 4.138 4.121 0.017 RESID 55 (A): CA 54.118 54.118 54.588 -0.470 RESID 55 (A): CB 16.630 16.630 18.214 -1.584 RESID 55 (A): H 8.317 8.317 7.202 1.115 RESID 56 (A): N 119.526 119.526 120.537 -1.011 RESID 56 (A): HA 3.909 3.909 4.135 -0.226 RESID 56 (A): CA 54.220 54.220 54.376 -0.156 RESID 56 (A): CB 16.183 16.183 18.395 -2.212 RESID 56 (A): H 8.419 8.419 8.656 -0.237 RESID 57 (G): N 102.346 102.346 105.281 -2.935 RESID 57 (G): CA 45.331 45.331 45.994 -0.663 RESID 57 (G): H 7.766 7.766 7.799 -0.033 RESID 58 (S): N 114.542 114.542 115.147 -0.605 RESID 58 (S): HA 4.570 4.570 4.617 -0.047 RESID 58 (S): CA 58.053 58.053 57.604 0.449 RESID 58 (S): CB 63.586 63.586 63.445 0.141 RESID 58 (S): H 7.644 7.644 7.610 0.034 RESID 59 (I): N 123.033 123.033 124.493 -1.460 RESID 59 (I): HA 4.135 4.135 4.190 -0.055 RESID 59 (I): CA 60.213 60.213 59.448 0.765 RESID 59 (I): CB 37.490 37.490 36.999 0.491 RESID 59 (I): H 7.217 7.217 7.455 -0.238 RESID 60 (T): N 123.206 123.206 122.576 0.630 RESID 60 (T): HA 4.042 4.042 4.186 -0.144 RESID 60 (T): CA 64.017 64.017 63.698 0.319 RESID 60 (T): CB 68.029 68.029 69.222 -1.193 RESID 60 (T): H 8.316 8.316 8.560 -0.244 RESID 61 (K): N 120.529 120.529 122.985 -2.456 RESID 61 (K): HA 4.245 4.245 3.917 0.328 RESID 61 (K): CA 54.976 54.976 56.724 -1.748 RESID 61 (K): CB 29.834 29.834 30.967 -1.133 RESID 61 (K): H 8.363 8.363 8.435 -0.072 RESID 62 (L): N 120.294 120.294 119.937 0.357 RESID 62 (L): HA 3.851 3.851 4.114 -0.263 RESID 62 (L): CA 55.417 55.417 55.768 -0.351 RESID 62 (L): CB 41.890 41.890 42.613 -0.723 RESID 62 (L): H 7.281 7.281 7.728 -0.447 RESID 63 (N): N 127.060 127.060 123.936 3.124 RESID 63 (N): HA 4.911 4.911 4.938 -0.027 RESID 63 (N): CA 51.736 51.736 52.347 -0.612 RESID 63 (N): CB 37.757 37.757 40.025 -2.268 RESID 63 (N): H 9.140 9.140 8.844 0.296 RESID 64 (T): N 120.092 120.092 118.863 1.229 RESID 64 (T): HA 3.858 3.858 3.947 -0.089 RESID 64 (T): CA 64.785 64.785 65.522 -0.737 RESID 64 (T): CB 67.348 67.348 68.851 -1.503 RESID 64 (T): H 8.591 8.591 8.739 -0.148 RESID 65 (N): N 122.671 122.671 119.652 3.019 RESID 65 (N): HA 4.528 4.528 4.462 0.066 RESID 65 (N): CA 55.665 55.665 56.278 -0.612 RESID 65 (N): CB 36.803 36.803 38.413 -1.610 RESID 65 (N): H 8.214 8.214 8.031 0.183 RESID 66 (N): N 123.244 123.244 118.793 4.451 RESID 66 (N): HA 4.363 4.363 4.371 -0.008 RESID 66 (N): CA 54.303 54.303 55.302 -0.999 RESID 66 (N): CB 34.749 34.749 37.770 -3.021 RESID 66 (N): H 8.554 8.554 7.668 0.886 RESID 67 (A): N 122.056 122.056 122.474 -0.418 RESID 67 (A): HA 3.915 3.915 3.980 -0.065 RESID 67 (A): CA 55.051 55.051 54.561 0.490 RESID 67 (A): CB 16.949 16.949 18.486 -1.537 RESID 67 (A): H 8.247 8.247 8.313 -0.066 RESID 68 (A): N 117.452 117.452 119.603 -2.151 RESID 68 (A): HA 4.289 4.289 4.109 0.180 RESID 68 (A): CA 53.535 53.535 54.026 -0.491 RESID 68 (A): CB 17.509 17.509 19.446 -1.937 RESID 68 (A): H 7.729 7.729 7.558 0.171 RESID 69 (A): N 118.674 118.674 121.749 -3.075 RESID 69 (A): HA 4.367 4.367 4.217 0.150 RESID 69 (A): CA 52.213 52.213 54.510 -2.297 RESID 69 (A): CB 18.770 18.770 18.309 0.461 RESID 69 (A): H 7.793 7.793 7.585 0.208 RESID 70 (L): N 117.440 117.440 121.697 -4.257 RESID 70 (L): HA 4.200 4.200 4.479 -0.279 RESID 70 (L): CA 60.036 60.036 59.576 0.460 RESID 70 (L): CB 38.800 38.800 39.732 -0.932 RESID 70 (L): H 7.622 7.622 7.679 -0.057 RESID 71 (P): HA 3.903 3.903 4.319 -0.416 RESID 71 (P): CA 66.495 66.495 65.677 0.819 RESID 71 (P): CB 29.877 29.877 31.138 -1.261 RESID 72 (G): N 106.133 106.133 106.890 -0.757 RESID 72 (G): CA 46.421 46.421 46.561 -0.140 RESID 72 (G): H 8.435 8.435 7.946 0.489 RESID 73 (K): N 121.515 121.515 119.819 1.696 RESID 73 (K): HA 4.197 4.197 4.262 -0.065 RESID 73 (K): CA 57.499 57.499 58.165 -0.666 RESID 73 (K): CB 31.999 31.999 32.582 -0.583 RESID 73 (K): H 8.409 8.409 8.162 0.247 RESID 74 (C): N 114.783 114.783 116.268 -1.485 RESID 74 (C): HA 4.949 4.949 4.535 0.414 RESID 74 (C): CA 51.661 51.661 59.138 -7.477 RESID 74 (C): CB 34.763 34.763 26.586 8.177 RESID 74 (C): H 7.848 7.848 7.723 0.125 RESID 75 (G): N 109.635 109.635 108.248 1.387 RESID 75 (G): CA 45.896 45.896 45.615 0.281 RESID 75 (G): H 7.958 7.958 7.584 0.374 RESID 76 (V): N 115.877 115.877 122.347 -6.470 RESID 76 (V): HA 4.457 4.457 4.311 0.146 RESID 76 (V): CA 58.986 58.986 60.710 -1.724 RESID 76 (V): CB 33.598 33.598 31.210 2.388 RESID 76 (V): H 8.156 8.156 7.674 0.482 RESID 77 (N): N 121.422 121.422 126.313 -4.891 RESID 77 (N): HA 4.829 4.829 4.783 0.046 RESID 77 (N): CA 51.789 51.789 52.469 -0.680 RESID 77 (N): CB 39.118 39.118 39.416 -0.298 RESID 77 (N): H 8.398 8.398 7.744 0.654 RESID 78 (I): N 119.375 119.375 116.782 2.593 RESID 78 (I): HA 4.640 4.640 4.621 0.019 RESID 78 (I): CA 57.185 57.185 57.564 -0.379 RESID 78 (I): CB 39.656 39.656 37.710 1.946 RESID 78 (I): H 8.022 8.022 8.247 -0.225 RESID 79 (P): HA 4.601 4.601 4.388 0.213 RESID 79 (P): CA 62.877 62.877 64.513 -1.636 RESID 79 (P): CB 29.833 29.833 32.215 -2.382 RESID 80 (Y): N 115.555 115.555 117.947 -2.392 RESID 80 (Y): HA 4.782 4.782 4.647 0.135 RESID 80 (Y): CA 54.030 54.030 55.634 -1.604 RESID 80 (Y): CB 39.347 39.347 40.887 -1.540 RESID 80 (Y): H 6.743 6.743 7.676 -0.933 RESID 81 (K): N 117.339 117.339 120.726 -3.387 RESID 81 (K): HA 4.502 4.502 4.394 0.108 RESID 81 (K): CA 53.866 53.866 55.635 -1.769 RESID 81 (K): CB 33.442 33.442 33.761 -0.319 RESID 81 (K): H 8.334 8.334 8.372 -0.038 RESID 82 (I): N 126.103 126.103 121.018 5.085 RESID 82 (I): HA 3.972 3.972 4.336 -0.364 RESID 82 (I): CA 61.457 61.457 60.047 1.410 RESID 82 (I): CB 35.692 35.692 35.901 -0.209 RESID 82 (I): H 9.201 9.201 8.368 0.833 RESID 83 (S): N 119.780 119.780 121.035 -1.255 RESID 83 (S): HA 4.570 4.570 4.663 -0.093 RESID 83 (S): CA 55.560 55.560 57.234 -1.674 RESID 83 (S): CB 63.852 63.852 65.053 -1.201 RESID 83 (S): H 7.421 7.421 7.915 -0.494 RESID 84 (T): N 113.742 113.742 117.312 -3.570 RESID 84 (T): HA 4.240 4.240 4.371 -0.131 RESID 84 (T): CA 63.400 63.400 63.423 -0.023 RESID 84 (T): CB 67.971 67.971 68.676 -0.705 RESID 84 (T): H 8.703 8.703 8.751 -0.048 RESID 85 (T): N 108.994 108.994 114.761 -5.767 RESID 85 (T): HA 4.441 4.441 4.416 0.025 RESID 85 (T): CA 60.606 60.606 62.737 -2.131 RESID 85 (T): CB 68.446 68.446 69.801 -1.355 RESID 85 (T): H 8.034 8.034 7.734 0.300 RESID 86 (T): N 120.666 120.666 120.703 -0.037 RESID 86 (T): HA 3.869 3.869 4.176 -0.307 RESID 86 (T): CA 63.395 63.395 63.954 -0.559 RESID 86 (T): CB 69.597 69.597 69.354 0.243 RESID 86 (T): H 7.094 7.094 7.285 -0.191 RESID 87 (N): N 124.625 124.625 122.088 2.537 RESID 87 (N): HA 4.864 4.864 4.848 0.016 RESID 87 (N): CA 50.689 50.689 51.997 -1.308 RESID 87 (N): CB 37.072 37.072 39.145 -2.073 RESID 87 (N): H 8.758 8.758 8.578 0.180 RESID 88 (C): N 123.141 123.141 123.550 -0.409 RESID 88 (C): HA 4.283 4.283 3.890 0.393 RESID 88 (C): CA 55.921 55.921 59.976 -4.055 RESID 88 (C): CB 38.389 38.389 26.150 12.239 RESID 88 (C): H 8.787 8.787 9.043 -0.256 RESID 89 (N): N 115.215 115.215 117.758 -2.543 RESID 89 (N): HA 4.640 4.640 4.486 0.154 RESID 89 (N): CA 54.137 54.137 55.359 -1.222 RESID 89 (N): CB 37.733 37.733 38.590 -0.857 RESID 89 (N): H 8.354 8.354 8.051 0.303 RESID 90 (T): N 107.951 107.951 111.418 -3.467 RESID 90 (T): HA 4.436 4.436 4.406 0.030 RESID 90 (T): CA 60.400 60.400 61.488 -1.088 RESID 90 (T): CB 68.312 68.312 68.937 -0.625 RESID 90 (T): H 7.426 7.426 7.404 0.022 RESID 91 (V): N 122.911 122.911 122.901 0.010 RESID 91 (V): HA 3.757 3.757 4.066 -0.309 RESID 91 (V): CA 61.847 61.847 62.712 -0.865 RESID 91 (V): CB 31.984 31.984 31.748 0.236 RESID 91 (V): H 6.937 6.937 7.411 -0.474 RESID 92 (K): N 126.987 126.987 128.536 -1.549 RESID 92 (K): HA 4.381 4.381 4.563 -0.182 RESID 92 (K): CA 54.742 54.742 55.734 -0.992 RESID 92 (K): CB 31.422 31.422 32.887 -1.465 RESID 92 (K): H 8.204 8.204 8.494 -0.290 N HA C CA CB H RESID 3 (S): -3.022 0.290 ----- -4.536 -0.596 -0.484 RESID 4 (C): 6.138 0.097 ----- -4.911 4.071 1.069 RESID 5 (G): 0.829 ----- ----- -1.799 ----- 0.151 RESID 6 (A): 4.165 0.128 ----- 0.300 -1.025 -0.408 RESID 7 (V): -0.710 -0.006 ----- -0.056 -0.806 0.168 RESID 8 (T): -2.176 -0.328 ----- -0.565 -0.918 0.140 RESID 9 (S): -0.676 0.100 ----- -0.194 -1.158 0.299 RESID 10 (D): 2.254 -0.156 ----- 0.203 -2.901 0.556 RESID 11 (L): -5.714 0.296 ----- -3.862 0.128 0.301 RESID 12 (S): 3.115 0.109 ----- -0.462 -0.443 -0.223 RESID 13 (P): ----- 0.353 ----- -0.366 -0.892 ----- RESID 14 (C): -3.301 0.381 ----- -7.635 15.062 1.179 RESID 15 (L): 0.472 0.049 ----- 0.682 -1.468 -0.275 RESID 16 (T): -0.643 -0.024 ----- -1.529 -0.985 0.792 RESID 17 (Y): 1.736 -0.058 ----- -0.522 0.146 -0.539 RESID 18 (L): 1.642 -0.123 ----- 0.127 -0.901 0.644 RESID 19 (T): -1.954 0.432 ----- -1.675 -1.281 -0.167 RESID 20 (G): -1.983 ----- ----- -0.292 ----- 0.205 RESID 21 (G): 0.451 ----- ----- 0.338 ----- 0.521 RESID 22 (P): ----- 0.136 ----- -1.547 -0.514 ----- RESID 23 (G): -1.816 ----- ----- -1.178 ----- 0.493 RESID 24 (P): ----- 0.385 ----- -1.675 1.198 ----- RESID 25 (S): 0.814 0.250 ----- -1.165 -0.205 0.641 RESID 26 (P): ----- 0.084 ----- -0.744 -1.039 ----- RESID 27 (Q): 0.274 0.021 ----- -0.047 -1.300 -0.341 RESID 28 (C): 0.953 0.129 ----- -3.193 10.950 -0.026 RESID 29 (C): -4.044 0.585 ----- -9.232 6.049 0.378 RESID 30 (G): 0.871 ----- ----- -0.887 ----- 0.781 RESID 31 (G): 1.959 ----- ----- 0.346 ----- 0.285 RESID 32 (V): -1.604 0.136 ----- -0.921 -0.626 -0.267 RESID 33 (K): -0.200 -0.094 ----- 0.308 -0.435 0.439 RESID 34 (K): -0.174 -0.098 ----- -0.134 -0.318 0.536 RESID 35 (L): 0.605 0.087 ----- -0.370 -1.501 0.160 RESID 36 (L): -0.105 0.016 ----- -1.309 -1.494 0.291 RESID 37 (A): -0.781 0.086 ----- -0.729 -1.134 0.005 RESID 38 (A): -0.905 0.082 ----- -0.555 -1.333 -0.182 RESID 39 (A): 0.597 -0.068 ----- -1.109 -1.945 0.205 RESID 40 (N): 0.494 0.397 ----- -1.728 0.512 0.212 RESID 41 (T): -2.020 0.286 ----- -1.794 0.562 0.127 RESID 42 (T): 3.874 -0.395 ----- 0.810 -1.828 0.978 RESID 43 (P): ----- 0.281 ----- -1.152 -1.256 ----- RESID 44 (D): 0.482 0.208 ----- -0.769 -0.296 -0.374 RESID 45 (R): 2.636 -0.150 ----- 0.235 -1.515 0.962 RESID 46 (Q): 1.525 -0.275 ----- -0.326 -1.364 -0.021 RESID 47 (A): 0.235 0.390 ----- -0.724 -0.890 0.548 RESID 48 (A): 0.892 -0.088 ----- -0.010 -2.131 0.958 RESID 49 (C): -0.468 0.047 ----- -2.985 10.802 -0.534 RESID 50 (N): 3.073 -0.032 ----- 0.030 0.807 -0.015 RESID 51 (C): 0.139 0.323 ----- -6.288 9.307 0.980 RESID 52 (L): 1.516 0.118 ----- -0.565 -0.636 -0.188 RESID 53 (K): 1.593 0.138 ----- -0.689 0.465 -0.074 RESID 54 (S): 0.481 0.065 ----- -0.269 -0.988 0.226 RESID 55 (A): 0.645 0.017 ----- -0.470 -1.584 1.115 RESID 56 (A): -1.011 -0.226 ----- -0.156 -2.212 -0.237 RESID 57 (G): -2.935 ----- ----- -0.663 ----- -0.033 RESID 58 (S): -0.605 -0.047 ----- 0.449 0.141 0.034 RESID 59 (I): -1.460 -0.055 ----- 0.765 0.491 -0.238 RESID 60 (T): 0.630 -0.144 ----- 0.319 -1.193 -0.244 RESID 61 (K): -2.456 0.328 ----- -1.748 -1.133 -0.072 RESID 62 (L): 0.357 -0.263 ----- -0.351 -0.723 -0.447 RESID 63 (N): 3.124 -0.027 ----- -0.612 -2.268 0.296 RESID 64 (T): 1.229 -0.089 ----- -0.737 -1.503 -0.148 RESID 65 (N): 3.019 0.066 ----- -0.612 -1.610 0.183 RESID 66 (N): 4.451 -0.008 ----- -0.999 -3.021 0.886 RESID 67 (A): -0.418 -0.065 ----- 0.490 -1.537 -0.066 RESID 68 (A): -2.151 0.180 ----- -0.491 -1.937 0.171 RESID 69 (A): -3.075 0.150 ----- -2.297 0.461 0.208 RESID 70 (L): -4.257 -0.279 ----- 0.460 -0.932 -0.057 RESID 71 (P): ----- -0.416 ----- 0.819 -1.261 ----- RESID 72 (G): -0.757 ----- ----- -0.140 ----- 0.489 RESID 73 (K): 1.696 -0.065 ----- -0.666 -0.583 0.247 RESID 74 (C): -1.485 0.414 ----- -7.477 8.177 0.125 RESID 75 (G): 1.387 ----- ----- 0.281 ----- 0.374 RESID 76 (V): -6.470 0.146 ----- -1.724 2.388 0.482 RESID 77 (N): -4.891 0.046 ----- -0.680 -0.298 0.654 RESID 78 (I): 2.593 0.019 ----- -0.379 1.946 -0.225 RESID 79 (P): ----- 0.213 ----- -1.636 -2.382 ----- RESID 80 (Y): -2.392 0.135 ----- -1.604 -1.540 -0.933 RESID 81 (K): -3.387 0.108 ----- -1.769 -0.319 -0.038 RESID 82 (I): 5.085 -0.364 ----- 1.410 -0.209 0.833 RESID 83 (S): -1.255 -0.093 ----- -1.674 -1.201 -0.494 RESID 84 (T): -3.570 -0.131 ----- -0.023 -0.705 -0.048 RESID 85 (T): -5.767 0.025 ----- -2.131 -1.355 0.300 RESID 86 (T): -0.037 -0.307 ----- -0.559 0.243 -0.191 RESID 87 (N): 2.537 0.016 ----- -1.308 -2.073 0.180 RESID 88 (C): -0.409 0.393 ----- -4.055 12.239 -0.256 RESID 89 (N): -2.543 0.154 ----- -1.222 -0.857 0.303 RESID 90 (T): -3.467 0.030 ----- -1.088 -0.625 0.022 RESID 91 (V): 0.010 -0.309 ----- -0.865 0.236 -0.474 RESID 92 (K): -1.549 -0.182 ----- -0.992 -1.465 -0.290 DATA CS_STAT_INFO N RMS: 2.468 ppm Count: 84 Average Difference: 0.237 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 100 Average Difference: -0.079 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.146 ppm Count: 91 Average Difference: 1.144 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 3.389 ppm Count: 82 Average Difference: -0.200 +/- 3.404 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 84 Average Difference: -0.164 +/- 0.443 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 122.261 -1.217 RESID 2 (I): HA 4.322 4.322 4.205 0.117 RESID 2 (I): CA 58.816 58.816 61.520 -2.704 RESID 2 (I): CB 38.202 38.202 38.735 -0.533 RESID 2 (I): H 8.570 8.570 8.472 0.098 RESID 3 (S): N 120.308 120.308 121.670 -1.362 RESID 3 (S): HA 4.785 4.785 4.460 0.325 RESID 3 (S): CA 55.188 55.188 59.984 -4.796 RESID 3 (S): CB 63.880 63.880 64.254 -0.374 RESID 3 (S): H 8.335 8.335 8.578 -0.243 RESID 4 (C): N 122.758 122.758 114.436 8.322 RESID 4 (C): HA 4.629 4.629 4.511 0.118 RESID 4 (C): CA 54.637 54.637 59.187 -4.550 RESID 4 (C): CB 32.296 32.296 28.871 3.425 RESID 4 (C): H 9.388 9.388 8.094 1.294 RESID 5 (G): N 110.873 110.873 109.992 0.881 RESID 5 (G): CA 46.355 46.355 48.019 -1.664 RESID 5 (G): H 8.836 8.836 8.665 0.171 RESID 6 (A): N 125.059 125.059 123.285 1.774 RESID 6 (A): HA 4.266 4.266 4.169 0.097 RESID 6 (A): CA 53.833 53.833 54.407 -0.574 RESID 6 (A): CB 17.580 17.580 18.596 -1.016 RESID 6 (A): H 7.591 7.591 8.321 -0.730 RESID 7 (V): N 117.520 117.520 118.072 -0.552 RESID 7 (V): HA 3.756 3.756 3.695 0.061 RESID 7 (V): CA 65.367 65.367 65.771 -0.404 RESID 7 (V): CB 30.893 30.893 31.835 -0.942 RESID 7 (V): H 7.614 7.614 7.724 -0.110 RESID 8 (T): N 113.545 113.545 116.408 -2.863 RESID 8 (T): HA 3.742 3.742 3.954 -0.212 RESID 8 (T): CA 65.911 65.911 66.844 -0.933 RESID 8 (T): CB 67.643 67.643 68.398 -0.755 RESID 8 (T): H 8.337 8.337 7.769 0.568 RESID 9 (S): N 116.994 116.994 117.016 -0.022 RESID 9 (S): HA 4.302 4.302 4.197 0.105 RESID 9 (S): CA 61.027 61.027 61.934 -0.907 RESID 9 (S): CB 62.046 62.046 63.172 -1.126 RESID 9 (S): H 7.902 7.902 7.590 0.312 RESID 10 (D): N 122.236 122.236 119.425 2.811 RESID 10 (D): HA 4.496 4.496 4.570 -0.074 RESID 10 (D): CA 55.883 55.883 55.791 0.092 RESID 10 (D): CB 38.121 38.121 40.880 -2.760 RESID 10 (D): H 8.357 8.357 7.588 0.769 RESID 11 (L): N 114.751 114.751 120.610 -5.859 RESID 11 (L): HA 4.310 4.310 4.027 0.283 RESID 11 (L): CA 53.691 53.691 57.633 -3.942 RESID 11 (L): CB 41.925 41.925 41.832 0.093 RESID 11 (L): H 7.721 7.721 7.849 -0.128 RESID 12 (S): N 118.323 118.323 115.583 2.740 RESID 12 (S): HA 4.367 4.367 4.278 0.089 RESID 12 (S): CA 63.064 63.064 63.473 -0.409 RESID 12 (S): CB 61.381 61.381 61.442 -0.061 RESID 12 (S): H 7.808 7.808 7.830 -0.022 RESID 13 (P): HA 4.774 4.774 4.460 0.314 RESID 13 (P): CA 64.150 64.150 64.737 -0.587 RESID 13 (P): CB 30.582 30.582 31.436 -0.854 RESID 14 (C): N 113.894 113.894 117.271 -3.377 RESID 14 (C): HA 4.901 4.901 4.510 0.391 RESID 14 (C): CA 53.613 53.613 61.316 -7.703 RESID 14 (C): CB 41.164 41.164 26.055 15.108 RESID 14 (C): H 8.800 8.800 7.629 1.171 RESID 15 (L): N 122.998 122.998 122.485 0.513 RESID 15 (L): HA 3.948 3.948 3.929 0.019 RESID 15 (L): CA 59.269 59.269 58.741 0.528 RESID 15 (L): CB 40.337 40.337 41.702 -1.365 RESID 15 (L): H 8.037 8.037 8.359 -0.322 RESID 16 (T): N 112.778 112.778 114.575 -1.797 RESID 16 (T): HA 3.923 3.923 3.932 -0.009 RESID 16 (T): CA 65.499 65.499 67.001 -1.502 RESID 16 (T): CB 67.771 67.771 68.722 -0.951 RESID 16 (T): H 8.575 8.575 7.854 0.721 RESID 17 (Y): N 123.047 123.047 121.633 1.414 RESID 17 (Y): HA 4.440 4.440 4.448 -0.008 RESID 17 (Y): CA 58.730 58.730 60.172 -1.442 RESID 17 (Y): CB 38.669 38.669 38.630 0.039 RESID 17 (Y): H 7.441 7.441 7.906 -0.465 RESID 18 (L): N 120.016 120.016 118.476 1.540 RESID 18 (L): HA 3.846 3.846 3.898 -0.052 RESID 18 (L): CA 56.594 56.594 56.827 -0.233 RESID 18 (L): CB 40.792 40.792 41.843 -1.051 RESID 18 (L): H 8.878 8.878 8.378 0.500 RESID 19 (T): N 105.866 105.866 106.276 -0.410 RESID 19 (T): HA 4.776 4.776 4.299 0.477 RESID 19 (T): CA 60.526 60.526 62.743 -2.217 RESID 19 (T): CB 68.447 68.447 69.640 -1.193 RESID 19 (T): H 7.593 7.593 7.810 -0.217 RESID 20 (G): N 107.211 107.211 110.371 -3.160 RESID 20 (G): CA 44.570 44.570 44.810 -0.240 RESID 20 (G): H 7.718 7.718 7.608 0.110 RESID 21 (G): N 110.612 110.612 110.463 0.149 RESID 21 (G): CA 43.706 43.706 43.638 0.068 RESID 21 (G): H 8.399 8.399 7.872 0.527 RESID 22 (P): HA 4.640 4.640 4.508 0.132 RESID 22 (P): CA 62.058 62.058 63.649 -1.591 RESID 22 (P): CB 31.882 31.882 32.335 -0.453 RESID 23 (G): N 106.414 106.414 108.647 -2.233 RESID 23 (G): CA 42.986 42.986 44.403 -1.417 RESID 23 (G): H 8.292 8.292 7.945 0.347 RESID 24 (P): HA 4.051 4.051 3.827 0.224 RESID 24 (P): CA 60.514 60.514 62.268 -1.754 RESID 24 (P): CB 33.201 33.201 31.979 1.222 RESID 25 (S): N 120.709 120.709 119.838 0.871 RESID 25 (S): HA 4.728 4.728 4.497 0.231 RESID 25 (S): CA 55.570 55.570 56.833 -1.263 RESID 25 (S): CB 62.287 62.287 62.505 -0.218 RESID 25 (S): H 8.842 8.842 8.230 0.612 RESID 26 (P): HA 4.325 4.325 4.233 0.092 RESID 26 (P): CA 64.750 64.750 65.489 -0.739 RESID 26 (P): CB 30.837 30.837 31.904 -1.067 RESID 27 (Q): N 117.621 117.621 117.315 0.306 RESID 27 (Q): HA 4.146 4.146 4.123 0.023 RESID 27 (Q): CA 58.985 58.985 58.955 0.030 RESID 27 (Q): CB 26.697 26.697 28.051 -1.354 RESID 27 (Q): H 8.622 8.622 8.955 -0.333 RESID 28 (C): N 119.880 119.880 118.976 0.904 RESID 28 (C): HA 4.381 4.381 4.247 0.134 RESID 28 (C): CA 58.300 58.300 61.514 -3.213 RESID 28 (C): CB 36.572 36.572 25.616 10.956 RESID 28 (C): H 8.107 8.107 8.163 -0.056 RESID 29 (C): N 116.049 116.049 119.999 -3.950 RESID 29 (C): HA 4.676 4.676 4.058 0.618 RESID 29 (C): CA 54.207 54.207 63.286 -9.079 RESID 29 (C): CB 32.154 32.154 26.058 6.096 RESID 29 (C): H 8.279 8.279 7.904 0.375 RESID 30 (G): N 108.311 108.311 107.450 0.861 RESID 30 (G): CA 46.450 46.450 47.330 -0.880 RESID 30 (G): H 8.790 8.790 8.003 0.787 RESID 31 (G): N 112.061 112.061 109.893 2.168 RESID 31 (G): CA 46.754 46.754 46.614 0.140 RESID 31 (G): H 7.968 7.968 7.605 0.363 RESID 32 (V): N 121.447 121.447 122.886 -1.439 RESID 32 (V): HA 3.567 3.567 3.525 0.042 RESID 32 (V): CA 65.906 65.906 66.814 -0.908 RESID 32 (V): CB 30.984 30.984 31.137 -0.152 RESID 32 (V): H 8.129 8.129 8.460 -0.331 RESID 33 (K): N 117.852 117.852 118.713 -0.861 RESID 33 (K): HA 3.867 3.867 3.929 -0.062 RESID 33 (K): CA 59.856 59.856 59.641 0.215 RESID 33 (K): CB 31.515 31.515 31.955 -0.440 RESID 33 (K): H 8.300 8.300 7.919 0.381 RESID 34 (K): N 120.312 120.312 120.726 -0.414 RESID 34 (K): HA 4.012 4.012 4.115 -0.103 RESID 34 (K): CA 58.962 58.962 59.058 -0.096 RESID 34 (K): CB 32.139 32.139 32.209 -0.070 RESID 34 (K): H 7.940 7.940 7.433 0.507 RESID 35 (L): N 121.249 121.249 119.662 1.587 RESID 35 (L): HA 4.135 4.135 4.066 0.069 RESID 35 (L): CA 57.427 57.427 57.734 -0.307 RESID 35 (L): CB 40.642 40.642 42.184 -1.542 RESID 35 (L): H 7.904 7.904 7.692 0.212 RESID 36 (L): N 117.131 117.131 115.974 1.157 RESID 36 (L): HA 4.120 4.120 4.196 -0.076 RESID 36 (L): CA 56.215 56.215 56.316 -0.101 RESID 36 (L): CB 40.640 40.640 42.238 -1.598 RESID 36 (L): H 7.889 7.889 7.544 0.345 RESID 37 (A): N 120.483 120.483 121.327 -0.844 RESID 37 (A): HA 4.214 4.214 4.116 0.098 RESID 37 (A): CA 53.148 53.148 54.343 -1.194 RESID 37 (A): CB 17.492 17.492 18.701 -1.209 RESID 37 (A): H 7.970 7.970 8.017 -0.047 RESID 38 (A): N 118.293 118.293 119.542 -1.249 RESID 38 (A): HA 4.276 4.276 4.309 -0.033 RESID 38 (A): CA 52.154 52.154 52.282 -0.128 RESID 38 (A): CB 18.077 18.077 19.398 -1.321 RESID 38 (A): H 7.363 7.363 8.062 -0.699 RESID 39 (A): N 121.254 121.254 120.233 1.021 RESID 39 (A): HA 4.518 4.518 4.509 0.009 RESID 39 (A): CA 49.935 49.935 51.317 -1.382 RESID 39 (A): CB 16.949 16.949 19.904 -2.955 RESID 39 (A): H 7.395 7.395 7.020 0.375 RESID 40 (N): N 119.862 119.862 122.209 -2.347 RESID 40 (N): HA 4.940 4.940 4.887 0.053 RESID 40 (N): CA 53.048 53.048 53.505 -0.457 RESID 40 (N): CB 39.671 39.671 40.487 -0.816 RESID 40 (N): H 8.763 8.763 8.689 0.074 RESID 41 (T): N 108.589 108.589 114.284 -5.695 RESID 41 (T): HA 4.703 4.703 4.647 0.056 RESID 41 (T): CA 58.955 58.955 60.777 -1.822 RESID 41 (T): CB 71.590 71.590 70.422 1.168 RESID 41 (T): H 7.694 7.694 7.763 -0.069 RESID 42 (T): N 119.270 119.270 115.838 3.432 RESID 42 (T): HA 3.971 3.971 4.490 -0.519 RESID 42 (T): CA 68.368 68.368 67.640 0.728 RESID 42 (T): CB 65.706 65.706 66.913 -1.207 RESID 42 (T): H 9.330 9.330 8.433 0.897 RESID 43 (P): HA 4.405 4.405 4.170 0.235 RESID 43 (P): CA 65.149 65.149 66.223 -1.074 RESID 43 (P): CB 30.185 30.185 31.338 -1.153 RESID 44 (D): N 117.439 117.439 116.227 1.212 RESID 44 (D): HA 4.615 4.615 4.422 0.193 RESID 44 (D): CA 56.507 56.507 56.856 -0.349 RESID 44 (D): CB 39.964 39.964 39.792 0.172 RESID 44 (D): H 7.353 7.353 7.793 -0.440 RESID 45 (R): N 122.345 122.345 119.316 3.029 RESID 45 (R): HA 3.831 3.831 4.121 -0.290 RESID 45 (R): CA 59.464 59.464 58.866 0.598 RESID 45 (R): CB 28.530 28.530 29.766 -1.236 RESID 45 (R): H 8.466 8.466 7.482 0.984 RESID 46 (Q): N 120.475 120.475 119.072 1.403 RESID 46 (Q): HA 3.764 3.764 4.089 -0.325 RESID 46 (Q): CA 58.848 58.848 58.532 0.316 RESID 46 (Q): CB 27.261 27.261 28.302 -1.041 RESID 46 (Q): H 8.214 8.214 8.329 -0.115 RESID 47 (A): N 122.392 122.392 122.165 0.227 RESID 47 (A): HA 4.272 4.272 3.900 0.372 RESID 47 (A): CA 54.427 54.427 55.239 -0.812 RESID 47 (A): CB 17.337 17.337 18.313 -0.976 RESID 47 (A): H 8.150 8.150 7.703 0.447 RESID 48 (A): N 121.429 121.429 120.279 1.150 RESID 48 (A): HA 3.790 3.790 3.984 -0.194 RESID 48 (A): CA 55.381 55.381 55.275 0.106 RESID 48 (A): CB 16.262 16.262 18.342 -2.080 RESID 48 (A): H 8.633 8.633 7.722 0.911 RESID 49 (C): N 117.491 117.491 117.868 -0.377 RESID 49 (C): HA 4.120 4.120 4.022 0.098 RESID 49 (C): CA 59.720 59.720 62.572 -2.852 RESID 49 (C): CB 35.772 35.772 24.717 11.055 RESID 49 (C): H 7.645 7.645 8.241 -0.596 RESID 50 (N): N 120.998 120.998 119.030 1.968 RESID 50 (N): HA 4.485 4.485 4.439 0.046 RESID 50 (N): CA 56.093 56.093 56.086 0.007 RESID 50 (N): CB 38.101 38.101 37.453 0.648 RESID 50 (N): H 8.265 8.265 8.077 0.188 RESID 51 (C): N 119.531 119.531 119.307 0.224 RESID 51 (C): HA 4.595 4.595 4.271 0.324 RESID 51 (C): CA 55.630 55.630 62.615 -6.985 RESID 51 (C): CB 35.660 35.660 26.110 9.550 RESID 51 (C): H 8.752 8.752 7.763 0.989 RESID 52 (L): N 123.746 123.746 121.479 2.267 RESID 52 (L): HA 4.016 4.016 3.927 0.089 RESID 52 (L): CA 57.636 57.636 58.213 -0.577 RESID 52 (L): CB 41.128 41.128 41.855 -0.727 RESID 52 (L): H 8.576 8.576 8.644 -0.068 RESID 53 (K): N 121.121 121.121 119.583 1.538 RESID 53 (K): HA 4.044 4.044 3.885 0.159 RESID 53 (K): CA 58.965 58.965 59.612 -0.647 RESID 53 (K): CB 32.663 32.663 32.189 0.474 RESID 53 (K): H 8.398 8.398 8.371 0.027 RESID 54 (S): N 114.194 114.194 113.682 0.512 RESID 54 (S): HA 4.257 4.257 4.188 0.069 RESID 54 (S): CA 60.520 60.520 60.797 -0.278 RESID 54 (S): CB 62.229 62.229 63.203 -0.974 RESID 54 (S): H 7.972 7.972 7.857 0.115 RESID 55 (A): N 124.997 124.997 124.103 0.894 RESID 55 (A): HA 4.138 4.138 4.107 0.031 RESID 55 (A): CA 54.118 54.118 54.567 -0.449 RESID 55 (A): CB 16.630 16.630 18.206 -1.576 RESID 55 (A): H 8.317 8.317 7.231 1.086 RESID 56 (A): N 119.526 119.526 120.556 -1.030 RESID 56 (A): HA 3.909 3.909 4.129 -0.220 RESID 56 (A): CA 54.220 54.220 54.422 -0.202 RESID 56 (A): CB 16.183 16.183 18.391 -2.208 RESID 56 (A): H 8.419 8.419 8.525 -0.106 RESID 57 (G): N 102.346 102.346 105.520 -3.174 RESID 57 (G): CA 45.331 45.331 46.113 -0.782 RESID 57 (G): H 7.766 7.766 7.785 -0.019 RESID 58 (S): N 114.542 114.542 114.758 -0.216 RESID 58 (S): HA 4.570 4.570 4.592 -0.022 RESID 58 (S): CA 58.053 58.053 58.060 -0.007 RESID 58 (S): CB 63.586 63.586 63.409 0.177 RESID 58 (S): H 7.644 7.644 7.540 0.104 RESID 59 (I): N 123.033 123.033 124.419 -1.386 RESID 59 (I): HA 4.135 4.135 4.198 -0.063 RESID 59 (I): CA 60.213 60.213 59.333 0.880 RESID 59 (I): CB 37.490 37.490 37.090 0.400 RESID 59 (I): H 7.217 7.217 7.519 -0.302 RESID 60 (T): N 123.206 123.206 123.155 0.051 RESID 60 (T): HA 4.042 4.042 4.142 -0.100 RESID 60 (T): CA 64.017 64.017 63.314 0.703 RESID 60 (T): CB 68.029 68.029 69.009 -0.980 RESID 60 (T): H 8.316 8.316 8.580 -0.264 RESID 61 (K): N 120.529 120.529 122.845 -2.316 RESID 61 (K): HA 4.245 4.245 3.975 0.270 RESID 61 (K): CA 54.976 54.976 56.686 -1.710 RESID 61 (K): CB 29.834 29.834 31.322 -1.488 RESID 61 (K): H 8.363 8.363 8.534 -0.171 RESID 62 (L): N 120.294 120.294 120.646 -0.352 RESID 62 (L): HA 3.851 3.851 4.118 -0.267 RESID 62 (L): CA 55.417 55.417 55.907 -0.490 RESID 62 (L): CB 41.890 41.890 42.684 -0.794 RESID 62 (L): H 7.281 7.281 7.810 -0.529 RESID 63 (N): N 127.060 127.060 125.018 2.042 RESID 63 (N): HA 4.911 4.911 4.948 -0.037 RESID 63 (N): CA 51.736 51.736 51.919 -0.183 RESID 63 (N): CB 37.757 37.757 39.548 -1.791 RESID 63 (N): H 9.140 9.140 8.804 0.336 RESID 64 (T): N 120.092 120.092 120.909 -0.817 RESID 64 (T): HA 3.858 3.858 4.006 -0.148 RESID 64 (T): CA 64.785 64.785 65.286 -0.501 RESID 64 (T): CB 67.348 67.348 68.588 -1.240 RESID 64 (T): H 8.591 8.591 8.785 -0.194 RESID 65 (N): N 122.671 122.671 119.853 2.818 RESID 65 (N): HA 4.528 4.528 4.534 -0.006 RESID 65 (N): CA 55.665 55.665 55.966 -0.301 RESID 65 (N): CB 36.803 36.803 38.074 -1.271 RESID 65 (N): H 8.214 8.214 8.084 0.130 RESID 66 (N): N 123.244 123.244 119.037 4.207 RESID 66 (N): HA 4.363 4.363 4.434 -0.071 RESID 66 (N): CA 54.303 54.303 55.443 -1.140 RESID 66 (N): CB 34.749 34.749 37.816 -3.067 RESID 66 (N): H 8.554 8.554 7.646 0.908 RESID 67 (A): N 122.056 122.056 122.501 -0.445 RESID 67 (A): HA 3.915 3.915 4.027 -0.112 RESID 67 (A): CA 55.051 55.051 54.672 0.379 RESID 67 (A): CB 16.949 16.949 18.507 -1.558 RESID 67 (A): H 8.247 8.247 8.280 -0.033 RESID 68 (A): N 117.452 117.452 119.622 -2.170 RESID 68 (A): HA 4.289 4.289 4.100 0.189 RESID 68 (A): CA 53.535 53.535 54.093 -0.558 RESID 68 (A): CB 17.509 17.509 19.456 -1.947 RESID 68 (A): H 7.729 7.729 7.579 0.150 RESID 69 (A): N 118.674 118.674 121.844 -3.170 RESID 69 (A): HA 4.367 4.367 4.233 0.134 RESID 69 (A): CA 52.213 52.213 54.533 -2.320 RESID 69 (A): CB 18.770 18.770 18.365 0.405 RESID 69 (A): H 7.793 7.793 7.625 0.168 RESID 70 (L): N 117.440 117.440 121.766 -4.326 RESID 70 (L): HA 4.200 4.200 4.344 -0.144 RESID 70 (L): CA 60.036 60.036 59.622 0.414 RESID 70 (L): CB 38.800 38.800 39.772 -0.972 RESID 70 (L): H 7.622 7.622 7.904 -0.282 RESID 71 (P): HA 3.903 3.903 4.262 -0.359 RESID 71 (P): CA 66.495 66.495 65.510 0.985 RESID 71 (P): CB 29.877 29.877 31.071 -1.194 RESID 72 (G): N 106.133 106.133 107.329 -1.196 RESID 72 (G): CA 46.421 46.421 46.880 -0.459 RESID 72 (G): H 8.435 8.435 8.001 0.434 RESID 73 (K): N 121.515 121.515 119.587 1.928 RESID 73 (K): HA 4.197 4.197 4.244 -0.047 RESID 73 (K): CA 57.499 57.499 58.024 -0.525 RESID 73 (K): CB 31.999 31.999 32.510 -0.511 RESID 73 (K): H 8.409 8.409 8.137 0.272 RESID 74 (C): N 114.783 114.783 116.098 -1.315 RESID 74 (C): HA 4.949 4.949 4.491 0.458 RESID 74 (C): CA 51.661 51.661 58.353 -6.692 RESID 74 (C): CB 34.763 34.763 26.425 8.338 RESID 74 (C): H 7.848 7.848 7.531 0.317 RESID 75 (G): N 109.635 109.635 109.009 0.626 RESID 75 (G): CA 45.896 45.896 45.400 0.496 RESID 75 (G): H 7.958 7.958 7.595 0.363 RESID 76 (V): N 115.877 115.877 119.272 -3.395 RESID 76 (V): HA 4.457 4.457 4.320 0.137 RESID 76 (V): CA 58.986 58.986 60.673 -1.687 RESID 76 (V): CB 33.598 33.598 35.438 -1.840 RESID 76 (V): H 8.156 8.156 8.049 0.107 RESID 77 (N): N 121.422 121.422 124.220 -2.798 RESID 77 (N): HA 4.829 4.829 4.940 -0.111 RESID 77 (N): CA 51.789 51.789 52.005 -0.216 RESID 77 (N): CB 39.118 39.118 40.803 -1.685 RESID 77 (N): H 8.398 8.398 8.408 -0.010 RESID 78 (I): N 119.375 119.375 120.268 -0.893 RESID 78 (I): HA 4.640 4.640 4.483 0.157 RESID 78 (I): CA 57.185 57.185 56.952 0.233 RESID 78 (I): CB 39.656 39.656 37.214 2.442 RESID 78 (I): H 8.022 8.022 8.374 -0.352 RESID 79 (P): HA 4.601 4.601 4.348 0.253 RESID 79 (P): CA 62.877 62.877 64.191 -1.314 RESID 79 (P): CB 29.833 29.833 32.270 -2.437 RESID 80 (Y): N 115.555 115.555 116.952 -1.397 RESID 80 (Y): HA 4.782 4.782 4.849 -0.067 RESID 80 (Y): CA 54.030 54.030 55.426 -1.396 RESID 80 (Y): CB 39.347 39.347 38.779 0.568 RESID 80 (Y): H 6.743 6.743 6.842 -0.099 RESID 81 (K): N 117.339 117.339 119.465 -2.126 RESID 81 (K): HA 4.502 4.502 4.634 -0.132 RESID 81 (K): CA 53.866 53.866 55.169 -1.302 RESID 81 (K): CB 33.442 33.442 35.112 -1.670 RESID 81 (K): H 8.334 8.334 8.343 -0.009 RESID 82 (I): N 126.103 126.103 119.703 6.400 RESID 82 (I): HA 3.972 3.972 4.446 -0.474 RESID 82 (I): CA 61.457 61.457 60.925 0.533 RESID 82 (I): CB 35.692 35.692 38.284 -2.592 RESID 82 (I): H 9.201 9.201 8.551 0.650 RESID 83 (S): N 119.780 119.780 120.969 -1.189 RESID 83 (S): HA 4.570 4.570 4.574 -0.004 RESID 83 (S): CA 55.560 55.560 58.020 -2.460 RESID 83 (S): CB 63.852 63.852 65.603 -1.751 RESID 83 (S): H 7.421 7.421 8.562 -1.141 RESID 84 (T): N 113.742 113.742 116.911 -3.169 RESID 84 (T): HA 4.240 4.240 4.270 -0.030 RESID 84 (T): CA 63.400 63.400 62.859 0.541 RESID 84 (T): CB 67.971 67.971 68.489 -0.518 RESID 84 (T): H 8.703 8.703 8.693 0.010 RESID 85 (T): N 108.994 108.994 115.019 -6.025 RESID 85 (T): HA 4.441 4.441 4.562 -0.121 RESID 85 (T): CA 60.606 60.606 61.277 -0.671 RESID 85 (T): CB 68.446 68.446 69.657 -1.211 RESID 85 (T): H 8.034 8.034 7.782 0.252 RESID 86 (T): N 120.666 120.666 117.492 3.174 RESID 86 (T): HA 3.869 3.869 4.410 -0.541 RESID 86 (T): CA 63.395 63.395 61.545 1.850 RESID 86 (T): CB 69.597 69.597 70.904 -1.308 RESID 86 (T): H 7.094 7.094 7.382 -0.288 RESID 87 (N): N 124.625 124.625 123.586 1.039 RESID 87 (N): HA 4.864 4.864 4.858 0.006 RESID 87 (N): CA 50.689 50.689 51.927 -1.238 RESID 87 (N): CB 37.072 37.072 38.156 -1.084 RESID 87 (N): H 8.758 8.758 8.582 0.176 RESID 88 (C): N 123.141 123.141 123.351 -0.210 RESID 88 (C): HA 4.283 4.283 4.190 0.093 RESID 88 (C): CA 55.921 55.921 60.063 -4.142 RESID 88 (C): CB 38.389 38.389 25.882 12.507 RESID 88 (C): H 8.787 8.787 8.966 -0.179 RESID 89 (N): N 115.215 115.215 116.643 -1.428 RESID 89 (N): HA 4.640 4.640 4.742 -0.102 RESID 89 (N): CA 54.137 54.137 54.823 -0.686 RESID 89 (N): CB 37.733 37.733 38.546 -0.813 RESID 89 (N): H 8.354 8.354 8.564 -0.210 RESID 90 (T): N 107.951 107.951 111.105 -3.154 RESID 90 (T): HA 4.436 4.436 4.371 0.065 RESID 90 (T): CA 60.400 60.400 60.906 -0.506 RESID 90 (T): CB 68.312 68.312 68.715 -0.403 RESID 90 (T): H 7.426 7.426 7.570 -0.144 RESID 91 (V): N 122.911 122.911 124.307 -1.396 RESID 91 (V): HA 3.757 3.757 4.001 -0.244 RESID 91 (V): CA 61.847 61.847 62.406 -0.559 RESID 91 (V): CB 31.984 31.984 31.454 0.530 RESID 91 (V): H 6.937 6.937 7.386 -0.449 RESID 92 (K): N 126.987 126.987 128.475 -1.488 RESID 92 (K): HA 4.381 4.381 4.512 -0.131 RESID 92 (K): CA 54.742 54.742 56.104 -1.362 RESID 92 (K): CB 31.422 31.422 32.500 -1.078 RESID 92 (K): H 8.204 8.204 8.526 -0.322 N HA C CA CB H RESID 3 (S): -1.362 0.325 ----- -4.796 -0.374 -0.243 RESID 4 (C): 8.322 0.118 ----- -4.550 3.425 1.294 RESID 5 (G): 0.881 ----- ----- -1.664 ----- 0.171 RESID 6 (A): 1.774 0.097 ----- -0.574 -1.016 -0.730 RESID 7 (V): -0.552 0.061 ----- -0.404 -0.942 -0.110 RESID 8 (T): -2.863 -0.212 ----- -0.933 -0.755 0.568 RESID 9 (S): -0.022 0.105 ----- -0.907 -1.126 0.312 RESID 10 (D): 2.811 -0.074 ----- 0.092 -2.760 0.769 RESID 11 (L): -5.859 0.283 ----- -3.942 0.093 -0.128 RESID 12 (S): 2.740 0.089 ----- -0.409 -0.061 -0.022 RESID 13 (P): ----- 0.314 ----- -0.587 -0.854 ----- RESID 14 (C): -3.377 0.391 ----- -7.703 15.108 1.171 RESID 15 (L): 0.513 0.019 ----- 0.528 -1.365 -0.322 RESID 16 (T): -1.797 -0.009 ----- -1.502 -0.951 0.721 RESID 17 (Y): 1.414 -0.008 ----- -1.442 0.039 -0.465 RESID 18 (L): 1.540 -0.052 ----- -0.233 -1.051 0.500 RESID 19 (T): -0.410 0.477 ----- -2.217 -1.193 -0.217 RESID 20 (G): -3.160 ----- ----- -0.240 ----- 0.110 RESID 21 (G): 0.149 ----- ----- 0.068 ----- 0.527 RESID 22 (P): ----- 0.132 ----- -1.591 -0.453 ----- RESID 23 (G): -2.233 ----- ----- -1.417 ----- 0.347 RESID 24 (P): ----- 0.224 ----- -1.754 1.222 ----- RESID 25 (S): 0.871 0.231 ----- -1.263 -0.218 0.612 RESID 26 (P): ----- 0.092 ----- -0.739 -1.067 ----- RESID 27 (Q): 0.306 0.023 ----- 0.030 -1.354 -0.333 RESID 28 (C): 0.904 0.134 ----- -3.213 10.956 -0.056 RESID 29 (C): -3.950 0.618 ----- -9.079 6.096 0.375 RESID 30 (G): 0.861 ----- ----- -0.880 ----- 0.787 RESID 31 (G): 2.168 ----- ----- 0.140 ----- 0.363 RESID 32 (V): -1.439 0.042 ----- -0.908 -0.152 -0.331 RESID 33 (K): -0.861 -0.062 ----- 0.215 -0.440 0.381 RESID 34 (K): -0.414 -0.103 ----- -0.096 -0.070 0.507 RESID 35 (L): 1.587 0.069 ----- -0.307 -1.542 0.212 RESID 36 (L): 1.157 -0.076 ----- -0.101 -1.598 0.345 RESID 37 (A): -0.844 0.098 ----- -1.194 -1.209 -0.047 RESID 38 (A): -1.249 -0.033 ----- -0.128 -1.321 -0.699 RESID 39 (A): 1.021 0.009 ----- -1.382 -2.955 0.375 RESID 40 (N): -2.347 0.053 ----- -0.457 -0.816 0.074 RESID 41 (T): -5.695 0.056 ----- -1.822 1.168 -0.069 RESID 42 (T): 3.432 -0.519 ----- 0.728 -1.207 0.897 RESID 43 (P): ----- 0.235 ----- -1.074 -1.153 ----- RESID 44 (D): 1.212 0.193 ----- -0.349 0.172 -0.440 RESID 45 (R): 3.029 -0.290 ----- 0.598 -1.236 0.984 RESID 46 (Q): 1.403 -0.325 ----- 0.316 -1.041 -0.115 RESID 47 (A): 0.227 0.372 ----- -0.812 -0.976 0.447 RESID 48 (A): 1.150 -0.194 ----- 0.106 -2.080 0.911 RESID 49 (C): -0.377 0.098 ----- -2.852 11.055 -0.596 RESID 50 (N): 1.968 0.046 ----- 0.007 0.648 0.188 RESID 51 (C): 0.224 0.324 ----- -6.985 9.550 0.989 RESID 52 (L): 2.267 0.089 ----- -0.577 -0.727 -0.068 RESID 53 (K): 1.538 0.159 ----- -0.647 0.474 0.027 RESID 54 (S): 0.512 0.069 ----- -0.278 -0.974 0.115 RESID 55 (A): 0.894 0.031 ----- -0.449 -1.576 1.086 RESID 56 (A): -1.030 -0.220 ----- -0.202 -2.208 -0.106 RESID 57 (G): -3.174 ----- ----- -0.782 ----- -0.019 RESID 58 (S): -0.216 -0.022 ----- -0.007 0.177 0.104 RESID 59 (I): -1.386 -0.063 ----- 0.880 0.400 -0.302 RESID 60 (T): 0.051 -0.100 ----- 0.703 -0.980 -0.264 RESID 61 (K): -2.316 0.270 ----- -1.710 -1.488 -0.171 RESID 62 (L): -0.352 -0.267 ----- -0.490 -0.794 -0.529 RESID 63 (N): 2.042 -0.037 ----- -0.183 -1.791 0.336 RESID 64 (T): -0.817 -0.148 ----- -0.501 -1.240 -0.194 RESID 65 (N): 2.818 -0.006 ----- -0.301 -1.271 0.130 RESID 66 (N): 4.207 -0.071 ----- -1.140 -3.067 0.908 RESID 67 (A): -0.445 -0.112 ----- 0.379 -1.558 -0.033 RESID 68 (A): -2.170 0.189 ----- -0.558 -1.947 0.150 RESID 69 (A): -3.170 0.134 ----- -2.320 0.405 0.168 RESID 70 (L): -4.326 -0.144 ----- 0.414 -0.972 -0.282 RESID 71 (P): ----- -0.359 ----- 0.985 -1.194 ----- RESID 72 (G): -1.196 ----- ----- -0.459 ----- 0.434 RESID 73 (K): 1.928 -0.047 ----- -0.525 -0.511 0.272 RESID 74 (C): -1.315 0.458 ----- -6.692 8.338 0.317 RESID 75 (G): 0.626 ----- ----- 0.496 ----- 0.363 RESID 76 (V): -3.395 0.137 ----- -1.687 -1.840 0.107 RESID 77 (N): -2.798 -0.111 ----- -0.216 -1.685 -0.010 RESID 78 (I): -0.893 0.157 ----- 0.233 2.442 -0.352 RESID 79 (P): ----- 0.253 ----- -1.314 -2.437 ----- RESID 80 (Y): -1.397 -0.067 ----- -1.396 0.568 -0.099 RESID 81 (K): -2.126 -0.132 ----- -1.302 -1.670 -0.009 RESID 82 (I): 6.400 -0.474 ----- 0.533 -2.592 0.650 RESID 83 (S): -1.189 -0.004 ----- -2.460 -1.751 -1.141 RESID 84 (T): -3.169 -0.030 ----- 0.541 -0.518 0.010 RESID 85 (T): -6.025 -0.121 ----- -0.671 -1.211 0.252 RESID 86 (T): 3.174 -0.541 ----- 1.850 -1.308 -0.288 RESID 87 (N): 1.039 0.006 ----- -1.238 -1.084 0.176 RESID 88 (C): -0.210 0.093 ----- -4.142 12.507 -0.179 RESID 89 (N): -1.428 -0.102 ----- -0.686 -0.813 -0.210 RESID 90 (T): -3.154 0.065 ----- -0.506 -0.403 -0.144 RESID 91 (V): -1.396 -0.244 ----- -0.559 0.530 -0.449 RESID 92 (K): -1.488 -0.131 ----- -1.362 -1.078 -0.322 DATA CS_STAT_INFO N RMS: 2.467 ppm Count: 84 Average Difference: 0.255 +/- 2.468 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 100 Average Difference: -0.058 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.130 ppm Count: 91 Average Difference: 1.085 +/- 1.843 ppm DATA CS_STAT_INFO CB RMS: 3.431 ppm Count: 82 Average Difference: -0.132 +/- 3.449 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 84 Average Difference: -0.126 +/- 0.463 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 121.044 121.044 124.103 -3.059 RESID 2 (I): HA 4.322 4.322 4.049 0.273 RESID 2 (I): CA 58.816 58.816 61.853 -3.037 RESID 2 (I): CB 38.202 38.202 37.765 0.437 RESID 2 (I): H 8.570 8.570 8.313 0.257 RESID 3 (S): N 120.308 120.308 123.492 -3.184 RESID 3 (S): HA 4.785 4.785 4.473 0.312 RESID 3 (S): CA 55.188 55.188 59.389 -4.201 RESID 3 (S): CB 63.880 63.880 64.317 -0.437 RESID 3 (S): H 8.335 8.335 8.834 -0.499 RESID 4 (C): N 122.758 122.758 116.988 5.770 RESID 4 (C): HA 4.629 4.629 4.582 0.047 RESID 4 (C): CA 54.637 54.637 59.342 -4.705 RESID 4 (C): CB 32.296 32.296 28.513 3.783 RESID 4 (C): H 9.388 9.388 8.399 0.989 RESID 5 (G): N 110.873 110.873 110.137 0.736 RESID 5 (G): CA 46.355 46.355 48.142 -1.787 RESID 5 (G): H 8.836 8.836 8.725 0.111 RESID 6 (A): N 125.059 125.059 121.705 3.354 RESID 6 (A): HA 4.266 4.266 4.138 0.128 RESID 6 (A): CA 53.833 53.833 53.959 -0.126 RESID 6 (A): CB 17.580 17.580 18.541 -0.961 RESID 6 (A): H 7.591 7.591 8.055 -0.464 RESID 7 (V): N 117.520 117.520 118.302 -0.782 RESID 7 (V): HA 3.756 3.756 3.888 -0.132 RESID 7 (V): CA 65.367 65.367 64.316 1.052 RESID 7 (V): CB 30.893 30.893 31.198 -0.305 RESID 7 (V): H 7.614 7.614 7.270 0.344 RESID 8 (T): N 113.545 113.545 116.013 -2.468 RESID 8 (T): HA 3.742 3.742 4.000 -0.258 RESID 8 (T): CA 65.911 65.911 66.287 -0.376 RESID 8 (T): CB 67.643 67.643 67.893 -0.250 RESID 8 (T): H 8.337 8.337 8.317 0.020 RESID 9 (S): N 116.994 116.994 117.013 -0.019 RESID 9 (S): HA 4.302 4.302 4.235 0.067 RESID 9 (S): CA 61.027 61.027 61.418 -0.391 RESID 9 (S): CB 62.046 62.046 63.060 -1.014 RESID 9 (S): H 7.902 7.902 7.568 0.334 RESID 10 (D): N 122.236 122.236 120.855 1.381 RESID 10 (D): HA 4.496 4.496 4.618 -0.122 RESID 10 (D): CA 55.883 55.883 55.952 -0.069 RESID 10 (D): CB 38.121 38.121 40.705 -2.584 RESID 10 (D): H 8.357 8.357 7.785 0.572 RESID 11 (L): N 114.751 114.751 121.262 -6.511 RESID 11 (L): HA 4.310 4.310 4.010 0.300 RESID 11 (L): CA 53.691 53.691 57.531 -3.840 RESID 11 (L): CB 41.925 41.925 41.812 0.113 RESID 11 (L): H 7.721 7.721 7.574 0.147 RESID 12 (S): N 118.323 118.323 115.156 3.167 RESID 12 (S): HA 4.367 4.367 4.267 0.100 RESID 12 (S): CA 63.064 63.064 63.806 -0.742 RESID 12 (S): CB 61.381 61.381 61.719 -0.338 RESID 12 (S): H 7.808 7.808 7.777 0.031 RESID 13 (P): HA 4.774 4.774 4.431 0.343 RESID 13 (P): CA 64.150 64.150 64.920 -0.770 RESID 13 (P): CB 30.582 30.582 31.501 -0.919 RESID 14 (C): N 113.894 113.894 117.576 -3.682 RESID 14 (C): HA 4.901 4.901 4.511 0.390 RESID 14 (C): CA 53.613 53.613 61.452 -7.839 RESID 14 (C): CB 41.164 41.164 26.009 15.155 RESID 14 (C): H 8.800 8.800 7.681 1.119 RESID 15 (L): N 122.998 122.998 122.573 0.425 RESID 15 (L): HA 3.948 3.948 3.906 0.042 RESID 15 (L): CA 59.269 59.269 58.677 0.592 RESID 15 (L): CB 40.337 40.337 41.529 -1.192 RESID 15 (L): H 8.037 8.037 8.411 -0.374 RESID 16 (T): N 112.778 112.778 114.855 -2.077 RESID 16 (T): HA 3.923 3.923 3.987 -0.064 RESID 16 (T): CA 65.499 65.499 66.521 -1.022 RESID 16 (T): CB 67.771 67.771 68.511 -0.740 RESID 16 (T): H 8.575 8.575 7.771 0.804 RESID 17 (Y): N 123.047 123.047 121.922 1.125 RESID 17 (Y): HA 4.440 4.440 4.471 -0.031 RESID 17 (Y): CA 58.730 58.730 60.351 -1.621 RESID 17 (Y): CB 38.669 38.669 38.530 0.139 RESID 17 (Y): H 7.441 7.441 7.908 -0.467 RESID 18 (L): N 120.016 120.016 118.503 1.513 RESID 18 (L): HA 3.846 3.846 3.971 -0.125 RESID 18 (L): CA 56.594 56.594 56.613 -0.019 RESID 18 (L): CB 40.792 40.792 41.766 -0.973 RESID 18 (L): H 8.878 8.878 8.370 0.508 RESID 19 (T): N 105.866 105.866 107.375 -1.509 RESID 19 (T): HA 4.776 4.776 4.322 0.454 RESID 19 (T): CA 60.526 60.526 62.173 -1.647 RESID 19 (T): CB 68.447 68.447 69.272 -0.825 RESID 19 (T): H 7.593 7.593 7.833 -0.240 RESID 20 (G): N 107.211 107.211 110.154 -2.943 RESID 20 (G): CA 44.570 44.570 44.916 -0.346 RESID 20 (G): H 7.718 7.718 7.548 0.170 RESID 21 (G): N 110.612 110.612 110.213 0.399 RESID 21 (G): CA 43.706 43.706 43.463 0.243 RESID 21 (G): H 8.399 8.399 7.868 0.531 RESID 22 (P): HA 4.640 4.640 4.520 0.120 RESID 22 (P): CA 62.058 62.058 63.642 -1.584 RESID 22 (P): CB 31.882 31.882 32.349 -0.467 RESID 23 (G): N 106.414 106.414 108.817 -2.403 RESID 23 (G): CA 42.986 42.986 44.551 -1.565 RESID 23 (G): H 8.292 8.292 7.949 0.343 RESID 24 (P): HA 4.051 4.051 3.751 0.300 RESID 24 (P): CA 60.514 60.514 62.071 -1.557 RESID 24 (P): CB 33.201 33.201 31.781 1.420 RESID 25 (S): N 120.709 120.709 119.387 1.322 RESID 25 (S): HA 4.728 4.728 4.494 0.234 RESID 25 (S): CA 55.570 55.570 56.819 -1.249 RESID 25 (S): CB 62.287 62.287 63.764 -1.477 RESID 25 (S): H 8.842 8.842 8.319 0.523 RESID 26 (P): HA 4.325 4.325 4.304 0.021 RESID 26 (P): CA 64.750 64.750 65.378 -0.628 RESID 26 (P): CB 30.837 30.837 31.989 -1.152 RESID 27 (Q): N 117.621 117.621 118.382 -0.761 RESID 27 (Q): HA 4.146 4.146 4.116 0.030 RESID 27 (Q): CA 58.985 58.985 59.231 -0.246 RESID 27 (Q): CB 26.697 26.697 28.169 -1.472 RESID 27 (Q): H 8.622 8.622 8.280 0.342 RESID 28 (C): N 119.880 119.880 119.830 0.050 RESID 28 (C): HA 4.381 4.381 4.147 0.234 RESID 28 (C): CA 58.300 58.300 62.088 -3.788 RESID 28 (C): CB 36.572 36.572 25.928 10.644 RESID 28 (C): H 8.107 8.107 7.980 0.127 RESID 29 (C): N 116.049 116.049 120.017 -3.968 RESID 29 (C): HA 4.676 4.676 4.056 0.620 RESID 29 (C): CA 54.207 54.207 63.358 -9.151 RESID 29 (C): CB 32.154 32.154 26.042 6.112 RESID 29 (C): H 8.279 8.279 7.880 0.399 RESID 30 (G): N 108.311 108.311 107.460 0.851 RESID 30 (G): CA 46.450 46.450 47.339 -0.889 RESID 30 (G): H 8.790 8.790 7.994 0.796 RESID 31 (G): N 112.061 112.061 109.934 2.127 RESID 31 (G): CA 46.754 46.754 46.594 0.160 RESID 31 (G): H 7.968 7.968 7.713 0.255 RESID 32 (V): N 121.447 121.447 123.065 -1.618 RESID 32 (V): HA 3.567 3.567 3.564 0.003 RESID 32 (V): CA 65.906 65.906 66.305 -0.399 RESID 32 (V): CB 30.984 30.984 31.229 -0.245 RESID 32 (V): H 8.129 8.129 8.431 -0.302 RESID 33 (K): N 117.852 117.852 118.430 -0.578 RESID 33 (K): HA 3.867 3.867 3.929 -0.062 RESID 33 (K): CA 59.856 59.856 59.499 0.357 RESID 33 (K): CB 31.515 31.515 32.026 -0.511 RESID 33 (K): H 8.300 8.300 7.869 0.431 RESID 34 (K): N 120.312 120.312 120.569 -0.257 RESID 34 (K): HA 4.012 4.012 4.126 -0.114 RESID 34 (K): CA 58.962 58.962 58.864 0.098 RESID 34 (K): CB 32.139 32.139 32.228 -0.089 RESID 34 (K): H 7.940 7.940 7.404 0.536 RESID 35 (L): N 121.249 121.249 120.070 1.179 RESID 35 (L): HA 4.135 4.135 4.073 0.062 RESID 35 (L): CA 57.427 57.427 57.813 -0.386 RESID 35 (L): CB 40.642 40.642 42.169 -1.527 RESID 35 (L): H 7.904 7.904 7.807 0.097 RESID 36 (L): N 117.131 117.131 115.445 1.686 RESID 36 (L): HA 4.120 4.120 4.212 -0.092 RESID 36 (L): CA 56.215 56.215 56.091 0.124 RESID 36 (L): CB 40.640 40.640 42.240 -1.600 RESID 36 (L): H 7.889 7.889 7.550 0.339 RESID 37 (A): N 120.483 120.483 121.002 -0.519 RESID 37 (A): HA 4.214 4.214 4.128 0.086 RESID 37 (A): CA 53.148 53.148 53.854 -0.706 RESID 37 (A): CB 17.492 17.492 18.949 -1.457 RESID 37 (A): H 7.970 7.970 7.513 0.457 RESID 38 (A): N 118.293 118.293 119.960 -1.667 RESID 38 (A): HA 4.276 4.276 4.187 0.089 RESID 38 (A): CA 52.154 52.154 52.920 -0.766 RESID 38 (A): CB 18.077 18.077 19.137 -1.060 RESID 38 (A): H 7.363 7.363 7.886 -0.523 RESID 39 (A): N 121.254 121.254 120.241 1.013 RESID 39 (A): HA 4.518 4.518 4.463 0.055 RESID 39 (A): CA 49.935 49.935 51.402 -1.467 RESID 39 (A): CB 16.949 16.949 18.511 -1.562 RESID 39 (A): H 7.395 7.395 7.141 0.254 RESID 40 (N): N 119.862 119.862 120.372 -0.510 RESID 40 (N): HA 4.940 4.940 4.590 0.350 RESID 40 (N): CA 53.048 53.048 54.635 -1.587 RESID 40 (N): CB 39.671 39.671 39.284 0.387 RESID 40 (N): H 8.763 8.763 8.742 0.021 RESID 41 (T): N 108.589 108.589 112.033 -3.444 RESID 41 (T): HA 4.703 4.703 4.434 0.269 RESID 41 (T): CA 58.955 58.955 61.292 -2.337 RESID 41 (T): CB 71.590 71.590 70.060 1.530 RESID 41 (T): H 7.694 7.694 7.969 -0.275 RESID 42 (T): N 119.270 119.270 115.008 4.262 RESID 42 (T): HA 3.971 3.971 4.396 -0.425 RESID 42 (T): CA 68.368 68.368 67.468 0.900 RESID 42 (T): CB 65.706 65.706 66.617 -0.911 RESID 42 (T): H 9.330 9.330 8.530 0.800 RESID 43 (P): HA 4.405 4.405 4.102 0.303 RESID 43 (P): CA 65.149 65.149 66.554 -1.405 RESID 43 (P): CB 30.185 30.185 31.262 -1.077 RESID 44 (D): N 117.439 117.439 116.788 0.651 RESID 44 (D): HA 4.615 4.615 4.390 0.225 RESID 44 (D): CA 56.507 56.507 57.221 -0.714 RESID 44 (D): CB 39.964 39.964 40.298 -0.334 RESID 44 (D): H 7.353 7.353 7.705 -0.352 RESID 45 (R): N 122.345 122.345 119.379 2.966 RESID 45 (R): HA 3.831 3.831 4.011 -0.180 RESID 45 (R): CA 59.464 59.464 59.337 0.127 RESID 45 (R): CB 28.530 28.530 30.044 -1.514 RESID 45 (R): H 8.466 8.466 7.510 0.956 RESID 46 (Q): N 120.475 120.475 119.257 1.218 RESID 46 (Q): HA 3.764 3.764 3.974 -0.210 RESID 46 (Q): CA 58.848 58.848 59.064 -0.216 RESID 46 (Q): CB 27.261 27.261 28.564 -1.303 RESID 46 (Q): H 8.214 8.214 8.333 -0.119 RESID 47 (A): N 122.392 122.392 122.197 0.195 RESID 47 (A): HA 4.272 4.272 3.884 0.388 RESID 47 (A): CA 54.427 54.427 55.174 -0.747 RESID 47 (A): CB 17.337 17.337 18.193 -0.856 RESID 47 (A): H 8.150 8.150 7.551 0.599 RESID 48 (A): N 121.429 121.429 120.630 0.799 RESID 48 (A): HA 3.790 3.790 3.872 -0.082 RESID 48 (A): CA 55.381 55.381 55.412 -0.031 RESID 48 (A): CB 16.262 16.262 18.355 -2.093 RESID 48 (A): H 8.633 8.633 7.681 0.952 RESID 49 (C): N 117.491 117.491 117.971 -0.480 RESID 49 (C): HA 4.120 4.120 4.045 0.075 RESID 49 (C): CA 59.720 59.720 62.927 -3.207 RESID 49 (C): CB 35.772 35.772 25.026 10.746 RESID 49 (C): H 7.645 7.645 8.244 -0.599 RESID 50 (N): N 120.998 120.998 117.727 3.271 RESID 50 (N): HA 4.485 4.485 4.466 0.019 RESID 50 (N): CA 56.093 56.093 56.196 -0.103 RESID 50 (N): CB 38.101 38.101 37.416 0.685 RESID 50 (N): H 8.265 8.265 8.226 0.039 RESID 51 (C): N 119.531 119.531 119.914 -0.383 RESID 51 (C): HA 4.595 4.595 4.365 0.230 RESID 51 (C): CA 55.630 55.630 61.962 -6.332 RESID 51 (C): CB 35.660 35.660 26.603 9.057 RESID 51 (C): H 8.752 8.752 7.751 1.001 RESID 52 (L): N 123.746 123.746 121.291 2.455 RESID 52 (L): HA 4.016 4.016 3.860 0.156 RESID 52 (L): CA 57.636 57.636 58.323 -0.687 RESID 52 (L): CB 41.128 41.128 41.801 -0.673 RESID 52 (L): H 8.576 8.576 8.726 -0.150 RESID 53 (K): N 121.121 121.121 119.642 1.479 RESID 53 (K): HA 4.044 4.044 3.892 0.152 RESID 53 (K): CA 58.965 58.965 60.029 -1.063 RESID 53 (K): CB 32.663 32.663 32.467 0.196 RESID 53 (K): H 8.398 8.398 8.555 -0.157 RESID 54 (S): N 114.194 114.194 113.997 0.197 RESID 54 (S): HA 4.257 4.257 4.254 0.003 RESID 54 (S): CA 60.520 60.520 60.498 0.022 RESID 54 (S): CB 62.229 62.229 63.220 -0.991 RESID 54 (S): H 7.972 7.972 7.781 0.191 RESID 55 (A): N 124.997 124.997 123.782 1.215 RESID 55 (A): HA 4.138 4.138 4.257 -0.119 RESID 55 (A): CA 54.118 54.118 54.148 -0.030 RESID 55 (A): CB 16.630 16.630 18.664 -2.034 RESID 55 (A): H 8.317 8.317 7.217 1.100 RESID 56 (A): N 119.526 119.526 120.651 -1.125 RESID 56 (A): HA 3.909 3.909 4.145 -0.236 RESID 56 (A): CA 54.220 54.220 54.374 -0.154 RESID 56 (A): CB 16.183 16.183 18.412 -2.228 RESID 56 (A): H 8.419 8.419 8.752 -0.333 RESID 57 (G): N 102.346 102.346 105.517 -3.171 RESID 57 (G): CA 45.331 45.331 45.714 -0.383 RESID 57 (G): H 7.766 7.766 7.725 0.041 RESID 58 (S): N 114.542 114.542 114.940 -0.398 RESID 58 (S): HA 4.570 4.570 4.564 0.006 RESID 58 (S): CA 58.053 58.053 57.237 0.816 RESID 58 (S): CB 63.586 63.586 63.535 0.051 RESID 58 (S): H 7.644 7.644 7.584 0.060 RESID 59 (I): N 123.033 123.033 124.499 -1.466 RESID 59 (I): HA 4.135 4.135 4.206 -0.071 RESID 59 (I): CA 60.213 60.213 59.503 0.710 RESID 59 (I): CB 37.490 37.490 36.941 0.548 RESID 59 (I): H 7.217 7.217 7.395 -0.178 RESID 60 (T): N 123.206 123.206 123.288 -0.082 RESID 60 (T): HA 4.042 4.042 4.163 -0.121 RESID 60 (T): CA 64.017 64.017 63.210 0.807 RESID 60 (T): CB 68.029 68.029 69.071 -1.042 RESID 60 (T): H 8.316 8.316 8.597 -0.281 RESID 61 (K): N 120.529 120.529 122.544 -2.015 RESID 61 (K): HA 4.245 4.245 3.978 0.267 RESID 61 (K): CA 54.976 54.976 56.740 -1.764 RESID 61 (K): CB 29.834 29.834 31.143 -1.310 RESID 61 (K): H 8.363 8.363 8.557 -0.194 RESID 62 (L): N 120.294 120.294 120.609 -0.315 RESID 62 (L): HA 3.851 3.851 4.099 -0.248 RESID 62 (L): CA 55.417 55.417 55.961 -0.544 RESID 62 (L): CB 41.890 41.890 42.655 -0.765 RESID 62 (L): H 7.281 7.281 7.756 -0.475 RESID 63 (N): N 127.060 127.060 124.835 2.225 RESID 63 (N): HA 4.911 4.911 4.924 -0.013 RESID 63 (N): CA 51.736 51.736 52.142 -0.406 RESID 63 (N): CB 37.757 37.757 40.005 -2.248 RESID 63 (N): H 9.140 9.140 8.846 0.294 RESID 64 (T): N 120.092 120.092 120.532 -0.440 RESID 64 (T): HA 3.858 3.858 3.999 -0.141 RESID 64 (T): CA 64.785 64.785 65.455 -0.670 RESID 64 (T): CB 67.348 67.348 68.606 -1.258 RESID 64 (T): H 8.591 8.591 8.793 -0.202 RESID 65 (N): N 122.671 122.671 120.147 2.524 RESID 65 (N): HA 4.528 4.528 4.524 0.004 RESID 65 (N): CA 55.665 55.665 56.191 -0.526 RESID 65 (N): CB 36.803 36.803 38.085 -1.282 RESID 65 (N): H 8.214 8.214 8.082 0.132 RESID 66 (N): N 123.244 123.244 118.884 4.360 RESID 66 (N): HA 4.363 4.363 4.426 -0.063 RESID 66 (N): CA 54.303 54.303 55.450 -1.147 RESID 66 (N): CB 34.749 34.749 37.811 -3.062 RESID 66 (N): H 8.554 8.554 7.667 0.887 RESID 67 (A): N 122.056 122.056 122.516 -0.460 RESID 67 (A): HA 3.915 3.915 4.033 -0.118 RESID 67 (A): CA 55.051 55.051 54.656 0.395 RESID 67 (A): CB 16.949 16.949 18.503 -1.554 RESID 67 (A): H 8.247 8.247 8.348 -0.101 RESID 68 (A): N 117.452 117.452 119.613 -2.161 RESID 68 (A): HA 4.289 4.289 4.098 0.191 RESID 68 (A): CA 53.535 53.535 54.097 -0.562 RESID 68 (A): CB 17.509 17.509 19.466 -1.957 RESID 68 (A): H 7.729 7.729 7.576 0.153 RESID 69 (A): N 118.674 118.674 121.839 -3.165 RESID 69 (A): HA 4.367 4.367 4.232 0.135 RESID 69 (A): CA 52.213 52.213 54.534 -2.321 RESID 69 (A): CB 18.770 18.770 18.363 0.407 RESID 69 (A): H 7.793 7.793 7.623 0.170 RESID 70 (L): N 117.440 117.440 121.730 -4.290 RESID 70 (L): HA 4.200 4.200 4.336 -0.136 RESID 70 (L): CA 60.036 60.036 59.647 0.389 RESID 70 (L): CB 38.800 38.800 39.768 -0.968 RESID 70 (L): H 7.622 7.622 7.905 -0.283 RESID 71 (P): HA 3.903 3.903 4.272 -0.369 RESID 71 (P): CA 66.495 66.495 65.531 0.964 RESID 71 (P): CB 29.877 29.877 31.086 -1.209 RESID 72 (G): N 106.133 106.133 107.310 -1.177 RESID 72 (G): CA 46.421 46.421 46.890 -0.469 RESID 72 (G): H 8.435 8.435 8.010 0.425 RESID 73 (K): N 121.515 121.515 119.596 1.919 RESID 73 (K): HA 4.197 4.197 4.253 -0.056 RESID 73 (K): CA 57.499 57.499 58.025 -0.526 RESID 73 (K): CB 31.999 31.999 32.528 -0.529 RESID 73 (K): H 8.409 8.409 8.122 0.287 RESID 74 (C): N 114.783 114.783 116.048 -1.265 RESID 74 (C): HA 4.949 4.949 4.491 0.458 RESID 74 (C): CA 51.661 51.661 58.355 -6.694 RESID 74 (C): CB 34.763 34.763 26.437 8.326 RESID 74 (C): H 7.848 7.848 7.534 0.314 RESID 75 (G): N 109.635 109.635 109.122 0.513 RESID 75 (G): CA 45.896 45.896 45.503 0.393 RESID 75 (G): H 7.958 7.958 7.619 0.339 RESID 76 (V): N 115.877 115.877 117.854 -1.977 RESID 76 (V): HA 4.457 4.457 4.406 0.051 RESID 76 (V): CA 58.986 58.986 60.204 -1.218 RESID 76 (V): CB 33.598 33.598 34.820 -1.222 RESID 76 (V): H 8.156 8.156 7.962 0.194 RESID 77 (N): N 121.422 121.422 122.775 -1.353 RESID 77 (N): HA 4.829 4.829 4.942 -0.113 RESID 77 (N): CA 51.789 51.789 52.033 -0.244 RESID 77 (N): CB 39.118 39.118 40.601 -1.483 RESID 77 (N): H 8.398 8.398 8.356 0.042 RESID 78 (I): N 119.375 119.375 120.244 -0.869 RESID 78 (I): HA 4.640 4.640 4.721 -0.081 RESID 78 (I): CA 57.185 57.185 57.304 -0.119 RESID 78 (I): CB 39.656 39.656 38.273 1.383 RESID 78 (I): H 8.022 8.022 8.325 -0.303 RESID 79 (P): HA 4.601 4.601 4.394 0.207 RESID 79 (P): CA 62.877 62.877 64.637 -1.760 RESID 79 (P): CB 29.833 29.833 32.321 -2.488 RESID 80 (Y): N 115.555 115.555 117.709 -2.154 RESID 80 (Y): HA 4.782 4.782 4.693 0.089 RESID 80 (Y): CA 54.030 54.030 55.909 -1.879 RESID 80 (Y): CB 39.347 39.347 41.234 -1.887 RESID 80 (Y): H 6.743 6.743 7.625 -0.882 RESID 81 (K): N 117.339 117.339 120.538 -3.199 RESID 81 (K): HA 4.502 4.502 4.391 0.111 RESID 81 (K): CA 53.866 53.866 55.975 -2.109 RESID 81 (K): CB 33.442 33.442 34.097 -0.655 RESID 81 (K): H 8.334 8.334 8.476 -0.142 RESID 82 (I): N 126.103 126.103 121.474 4.629 RESID 82 (I): HA 3.972 3.972 4.404 -0.432 RESID 82 (I): CA 61.457 61.457 59.809 1.648 RESID 82 (I): CB 35.692 35.692 35.549 0.143 RESID 82 (I): H 9.201 9.201 8.584 0.617 RESID 83 (S): N 119.780 119.780 120.578 -0.798 RESID 83 (S): HA 4.570 4.570 4.740 -0.170 RESID 83 (S): CA 55.560 55.560 57.487 -1.927 RESID 83 (S): CB 63.852 63.852 66.613 -2.761 RESID 83 (S): H 7.421 7.421 7.825 -0.404 RESID 84 (T): N 113.742 113.742 112.148 1.594 RESID 84 (T): HA 4.240 4.240 4.374 -0.134 RESID 84 (T): CA 63.400 63.400 64.064 -0.664 RESID 84 (T): CB 67.971 67.971 68.816 -0.845 RESID 84 (T): H 8.703 8.703 8.511 0.192 RESID 85 (T): N 108.994 108.994 112.955 -3.961 RESID 85 (T): HA 4.441 4.441 4.588 -0.147 RESID 85 (T): CA 60.606 60.606 61.083 -0.477 RESID 85 (T): CB 68.446 68.446 69.006 -0.560 RESID 85 (T): H 8.034 8.034 7.693 0.341 RESID 86 (T): N 120.666 120.666 119.255 1.411 RESID 86 (T): HA 3.869 3.869 4.547 -0.678 RESID 86 (T): CA 63.395 63.395 62.170 1.225 RESID 86 (T): CB 69.597 69.597 70.381 -0.784 RESID 86 (T): H 7.094 7.094 7.428 -0.334 RESID 87 (N): N 124.625 124.625 122.918 1.707 RESID 87 (N): HA 4.864 4.864 4.797 0.067 RESID 87 (N): CA 50.689 50.689 52.129 -1.440 RESID 87 (N): CB 37.072 37.072 39.139 -2.067 RESID 87 (N): H 8.758 8.758 8.721 0.037 RESID 88 (C): N 123.141 123.141 121.838 1.303 RESID 88 (C): HA 4.283 4.283 3.988 0.295 RESID 88 (C): CA 55.921 55.921 59.043 -3.122 RESID 88 (C): CB 38.389 38.389 26.733 11.656 RESID 88 (C): H 8.787 8.787 8.837 -0.050 RESID 89 (N): N 115.215 115.215 119.359 -4.144 RESID 89 (N): HA 4.640 4.640 4.615 0.025 RESID 89 (N): CA 54.137 54.137 54.761 -0.624 RESID 89 (N): CB 37.733 37.733 38.428 -0.695 RESID 89 (N): H 8.354 8.354 7.992 0.362 RESID 90 (T): N 107.951 107.951 113.752 -5.801 RESID 90 (T): HA 4.436 4.436 4.426 0.010 RESID 90 (T): CA 60.400 60.400 61.245 -0.845 RESID 90 (T): CB 68.312 68.312 68.642 -0.330 RESID 90 (T): H 7.426 7.426 7.698 -0.272 RESID 91 (V): N 122.911 122.911 122.178 0.733 RESID 91 (V): HA 3.757 3.757 4.148 -0.391 RESID 91 (V): CA 61.847 61.847 62.838 -0.991 RESID 91 (V): CB 31.984 31.984 32.606 -0.622 RESID 91 (V): H 6.937 6.937 7.265 -0.328 RESID 92 (K): N 126.987 126.987 127.604 -0.617 RESID 92 (K): HA 4.381 4.381 4.402 -0.021 RESID 92 (K): CA 54.742 54.742 56.230 -1.488 RESID 92 (K): CB 31.422 31.422 32.800 -1.377 RESID 92 (K): H 8.204 8.204 8.734 -0.530 N HA C CA CB H RESID 3 (S): -3.184 0.312 ----- -4.201 -0.437 -0.499 RESID 4 (C): 5.770 0.047 ----- -4.705 3.783 0.989 RESID 5 (G): 0.736 ----- ----- -1.787 ----- 0.111 RESID 6 (A): 3.354 0.128 ----- -0.126 -0.961 -0.464 RESID 7 (V): -0.782 -0.132 ----- 1.052 -0.305 0.344 RESID 8 (T): -2.468 -0.258 ----- -0.376 -0.250 0.020 RESID 9 (S): -0.019 0.067 ----- -0.391 -1.014 0.334 RESID 10 (D): 1.381 -0.122 ----- -0.069 -2.584 0.572 RESID 11 (L): -6.511 0.300 ----- -3.840 0.113 0.147 RESID 12 (S): 3.167 0.100 ----- -0.742 -0.338 0.031 RESID 13 (P): ----- 0.343 ----- -0.770 -0.919 ----- RESID 14 (C): -3.682 0.390 ----- -7.839 15.155 1.119 RESID 15 (L): 0.425 0.042 ----- 0.592 -1.192 -0.374 RESID 16 (T): -2.077 -0.064 ----- -1.022 -0.740 0.804 RESID 17 (Y): 1.125 -0.031 ----- -1.621 0.139 -0.467 RESID 18 (L): 1.513 -0.125 ----- -0.019 -0.973 0.508 RESID 19 (T): -1.509 0.454 ----- -1.647 -0.825 -0.240 RESID 20 (G): -2.943 ----- ----- -0.346 ----- 0.170 RESID 21 (G): 0.399 ----- ----- 0.243 ----- 0.531 RESID 22 (P): ----- 0.120 ----- -1.584 -0.467 ----- RESID 23 (G): -2.403 ----- ----- -1.565 ----- 0.343 RESID 24 (P): ----- 0.300 ----- -1.557 1.420 ----- RESID 25 (S): 1.322 0.234 ----- -1.249 -1.477 0.523 RESID 26 (P): ----- 0.021 ----- -0.628 -1.152 ----- RESID 27 (Q): -0.761 0.030 ----- -0.246 -1.472 0.342 RESID 28 (C): 0.050 0.234 ----- -3.788 10.644 0.127 RESID 29 (C): -3.968 0.620 ----- -9.151 6.112 0.399 RESID 30 (G): 0.851 ----- ----- -0.889 ----- 0.796 RESID 31 (G): 2.127 ----- ----- 0.160 ----- 0.255 RESID 32 (V): -1.618 0.003 ----- -0.399 -0.245 -0.302 RESID 33 (K): -0.578 -0.062 ----- 0.357 -0.511 0.431 RESID 34 (K): -0.257 -0.114 ----- 0.098 -0.089 0.536 RESID 35 (L): 1.179 0.062 ----- -0.386 -1.527 0.097 RESID 36 (L): 1.686 -0.092 ----- 0.124 -1.600 0.339 RESID 37 (A): -0.519 0.086 ----- -0.706 -1.457 0.457 RESID 38 (A): -1.667 0.089 ----- -0.766 -1.060 -0.523 RESID 39 (A): 1.013 0.055 ----- -1.467 -1.562 0.254 RESID 40 (N): -0.510 0.350 ----- -1.587 0.387 0.021 RESID 41 (T): -3.444 0.269 ----- -2.337 1.530 -0.275 RESID 42 (T): 4.262 -0.425 ----- 0.900 -0.911 0.800 RESID 43 (P): ----- 0.303 ----- -1.405 -1.077 ----- RESID 44 (D): 0.651 0.225 ----- -0.714 -0.334 -0.352 RESID 45 (R): 2.966 -0.180 ----- 0.127 -1.514 0.956 RESID 46 (Q): 1.218 -0.210 ----- -0.216 -1.303 -0.119 RESID 47 (A): 0.195 0.388 ----- -0.747 -0.856 0.599 RESID 48 (A): 0.799 -0.082 ----- -0.031 -2.093 0.952 RESID 49 (C): -0.480 0.075 ----- -3.207 10.746 -0.599 RESID 50 (N): 3.271 0.019 ----- -0.103 0.685 0.039 RESID 51 (C): -0.383 0.230 ----- -6.332 9.057 1.001 RESID 52 (L): 2.455 0.156 ----- -0.687 -0.673 -0.150 RESID 53 (K): 1.479 0.152 ----- -1.063 0.196 -0.157 RESID 54 (S): 0.197 0.003 ----- 0.022 -0.991 0.191 RESID 55 (A): 1.215 -0.119 ----- -0.030 -2.034 1.100 RESID 56 (A): -1.125 -0.236 ----- -0.154 -2.228 -0.333 RESID 57 (G): -3.171 ----- ----- -0.383 ----- 0.041 RESID 58 (S): -0.398 0.006 ----- 0.816 0.051 0.060 RESID 59 (I): -1.466 -0.071 ----- 0.710 0.548 -0.178 RESID 60 (T): -0.082 -0.121 ----- 0.807 -1.042 -0.281 RESID 61 (K): -2.015 0.267 ----- -1.764 -1.310 -0.194 RESID 62 (L): -0.315 -0.248 ----- -0.544 -0.765 -0.475 RESID 63 (N): 2.225 -0.013 ----- -0.406 -2.248 0.294 RESID 64 (T): -0.440 -0.141 ----- -0.670 -1.258 -0.202 RESID 65 (N): 2.524 0.004 ----- -0.526 -1.282 0.132 RESID 66 (N): 4.360 -0.063 ----- -1.147 -3.062 0.887 RESID 67 (A): -0.460 -0.118 ----- 0.395 -1.554 -0.101 RESID 68 (A): -2.161 0.191 ----- -0.562 -1.957 0.153 RESID 69 (A): -3.165 0.135 ----- -2.321 0.407 0.170 RESID 70 (L): -4.290 -0.136 ----- 0.389 -0.968 -0.283 RESID 71 (P): ----- -0.369 ----- 0.964 -1.209 ----- RESID 72 (G): -1.177 ----- ----- -0.469 ----- 0.425 RESID 73 (K): 1.919 -0.056 ----- -0.526 -0.529 0.287 RESID 74 (C): -1.265 0.458 ----- -6.694 8.326 0.314 RESID 75 (G): 0.513 ----- ----- 0.393 ----- 0.339 RESID 76 (V): -1.977 0.051 ----- -1.218 -1.222 0.194 RESID 77 (N): -1.353 -0.113 ----- -0.244 -1.483 0.042 RESID 78 (I): -0.869 -0.081 ----- -0.119 1.383 -0.303 RESID 79 (P): ----- 0.207 ----- -1.760 -2.488 ----- RESID 80 (Y): -2.154 0.089 ----- -1.879 -1.887 -0.882 RESID 81 (K): -3.199 0.111 ----- -2.109 -0.655 -0.142 RESID 82 (I): 4.629 -0.432 ----- 1.648 0.143 0.617 RESID 83 (S): -0.798 -0.170 ----- -1.927 -2.761 -0.404 RESID 84 (T): 1.594 -0.134 ----- -0.664 -0.845 0.192 RESID 85 (T): -3.961 -0.147 ----- -0.477 -0.560 0.341 RESID 86 (T): 1.411 -0.678 ----- 1.225 -0.784 -0.334 RESID 87 (N): 1.707 0.067 ----- -1.440 -2.067 0.037 RESID 88 (C): 1.303 0.295 ----- -3.122 11.656 -0.050 RESID 89 (N): -4.144 0.025 ----- -0.624 -0.695 0.362 RESID 90 (T): -5.801 0.010 ----- -0.845 -0.330 -0.272 RESID 91 (V): 0.733 -0.391 ----- -0.991 -0.622 -0.328 RESID 92 (K): -0.617 -0.021 ----- -1.488 -1.377 -0.530 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 84 Average Difference: 0.256 +/- 2.365 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 100 Average Difference: -0.063 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.125 ppm Count: 91 Average Difference: 1.093 +/- 1.833 ppm DATA CS_STAT_INFO CB RMS: 3.345 ppm Count: 82 Average Difference: -0.132 +/- 3.363 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 84 Average Difference: -0.138 +/- 0.440 ppm