For BMRB entry 19544: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.188 -3.777 RESID 2 (L): HA 4.434 4.434 4.817 -0.383 RESID 2 (L): CA 54.276 54.276 54.974 -0.698 RESID 2 (L): CB 42.199 42.199 42.701 -0.502 RESID 2 (L): H 8.389 8.389 8.560 -0.171 RESID 3 (I): N 130.539 130.539 124.418 6.121 RESID 3 (I): HA 4.927 4.927 4.162 0.765 RESID 3 (I): CA 60.154 60.154 61.382 -1.228 RESID 3 (I): CB 37.834 37.834 38.583 -0.749 RESID 3 (I): H 10.459 10.459 8.383 2.076 RESID 4 (L): N 123.187 123.187 125.016 -1.829 RESID 4 (L): HA 4.860 4.860 4.751 0.109 RESID 4 (L): CA 52.454 52.454 53.810 -1.356 RESID 4 (L): CB 46.599 46.599 45.011 1.588 RESID 4 (L): H 8.600 8.600 8.178 0.422 RESID 5 (T): N 116.018 116.018 113.725 2.293 RESID 5 (T): HA 5.507 5.507 4.648 0.859 RESID 5 (T): CA 60.401 60.401 61.331 -0.930 RESID 5 (T): CB 69.984 69.984 69.858 0.126 RESID 5 (T): H 9.416 9.416 8.193 1.223 RESID 6 (R): N 123.849 123.849 123.512 0.337 RESID 6 (R): HA 5.013 5.013 4.529 0.484 RESID 6 (R): CA 55.534 55.534 55.966 -0.432 RESID 6 (R): CB 38.783 38.783 32.375 6.408 RESID 6 (R): H 9.336 9.336 8.449 0.887 RESID 7 (K): N 123.068 123.068 124.566 -1.498 RESID 7 (K): HA 5.099 5.099 4.392 0.707 RESID 7 (K): CA 54.070 54.070 55.315 -1.245 RESID 7 (K): CB 34.344 34.344 33.830 0.514 RESID 7 (K): H 9.381 9.381 8.554 0.827 RESID 8 (V): N 118.072 118.072 120.368 -2.296 RESID 8 (V): HA 3.304 3.304 3.904 -0.600 RESID 8 (V): CA 65.828 65.828 63.000 2.828 RESID 8 (V): CB 31.572 31.572 31.631 -0.059 RESID 8 (V): H 7.682 7.682 8.349 -0.667 RESID 9 (G): N 115.704 115.704 114.226 1.478 RESID 9 (G): CA 44.535 44.535 44.887 -0.352 RESID 9 (G): H 9.252 9.252 9.131 0.121 RESID 10 (E): N 119.256 119.256 120.549 -1.293 RESID 10 (E): HA 4.887 4.887 4.853 0.034 RESID 10 (E): CA 55.758 55.758 54.223 1.535 RESID 10 (E): CB 32.851 32.851 32.377 0.474 RESID 10 (E): H 8.332 8.332 7.816 0.516 RESID 11 (S): N 112.505 112.505 112.917 -0.412 RESID 11 (S): HA 5.879 5.879 5.185 0.694 RESID 11 (S): CA 57.963 57.963 57.203 0.760 RESID 11 (S): CB 66.878 66.878 66.156 0.722 RESID 11 (S): H 8.661 8.661 8.323 0.338 RESID 12 (I): N 124.635 124.635 119.787 4.848 RESID 12 (I): HA 4.370 4.370 4.467 -0.097 RESID 12 (I): CA 59.939 59.939 60.137 -0.198 RESID 12 (I): CB 42.722 42.722 42.997 -0.275 RESID 12 (I): H 9.320 9.320 8.737 0.583 RESID 13 (N): N 126.113 126.113 120.096 6.017 RESID 13 (N): HA 4.989 4.989 5.043 -0.054 RESID 13 (N): CA 53.427 53.427 52.601 0.826 RESID 13 (N): CB 41.434 41.434 41.845 -0.411 RESID 13 (N): H 9.349 9.349 8.449 0.900 RESID 14 (I): N 123.849 123.849 121.271 2.578 RESID 14 (I): HA 4.459 4.459 4.458 0.001 RESID 14 (I): CA 60.566 60.566 60.627 -0.061 RESID 14 (I): CB 38.528 38.528 41.621 -3.093 RESID 14 (I): H 8.417 8.417 8.388 0.029 RESID 15 (G): N 115.401 115.401 112.790 2.611 RESID 15 (G): CA 45.936 45.936 46.378 -0.442 RESID 15 (G): H 9.100 9.100 8.575 0.525 RESID 16 (D): N 120.669 120.669 121.682 -1.013 RESID 16 (D): HA 4.936 4.936 4.732 0.204 RESID 16 (D): CA 55.199 55.199 54.347 0.852 RESID 16 (D): CB 42.386 42.386 41.399 0.987 RESID 16 (D): H 8.754 8.754 8.273 0.481 RESID 17 (D): N 115.502 115.502 118.985 -3.483 RESID 17 (D): HA 4.737 4.737 4.775 -0.038 RESID 17 (D): CA 54.077 54.077 53.940 0.138 RESID 17 (D): CB 42.504 42.504 43.707 -1.203 RESID 17 (D): H 8.143 8.143 7.872 0.271 RESID 18 (I): N 118.662 118.662 119.786 -1.124 RESID 18 (I): HA 5.221 5.221 5.046 0.175 RESID 18 (I): CA 60.005 60.005 60.309 -0.304 RESID 18 (I): CB 39.650 39.650 42.221 -2.571 RESID 18 (I): H 7.177 7.177 7.629 -0.452 RESID 19 (T): N 122.983 122.983 120.833 2.150 RESID 19 (T): HA 5.119 5.119 4.966 0.153 RESID 19 (T): CA 60.918 60.918 61.608 -0.690 RESID 19 (T): CB 71.715 71.715 72.363 -0.648 RESID 19 (T): H 8.953 8.953 8.549 0.404 RESID 20 (I): N 123.406 123.406 122.252 1.154 RESID 20 (I): HA 4.925 4.925 5.061 -0.136 RESID 20 (I): CA 58.854 58.854 59.163 -0.309 RESID 20 (I): CB 40.376 40.376 42.078 -1.702 RESID 20 (I): H 8.934 8.934 9.203 -0.269 RESID 21 (T): N 123.706 123.706 120.469 3.237 RESID 21 (T): HA 4.843 4.843 4.883 -0.040 RESID 21 (T): CA 61.530 61.530 61.728 -0.198 RESID 21 (T): CB 71.954 71.954 71.638 0.316 RESID 21 (T): H 9.413 9.413 8.907 0.506 RESID 22 (I): N 125.648 125.648 129.459 -3.811 RESID 22 (I): HA 4.110 4.110 4.271 -0.161 RESID 22 (I): CA 59.087 59.087 58.975 0.112 RESID 22 (I): CB 33.926 33.926 37.303 -3.377 RESID 22 (I): H 8.081 8.081 8.361 -0.280 RESID 23 (L): N 129.374 129.374 128.216 1.158 RESID 23 (L): HA 4.529 4.529 4.197 0.332 RESID 23 (L): CA 55.574 55.574 56.373 -0.798 RESID 23 (L): CB 42.685 42.685 41.797 0.888 RESID 23 (L): H 8.819 8.819 8.180 0.639 RESID 24 (G): N 104.611 104.611 103.729 0.882 RESID 24 (G): CA 45.905 45.905 44.812 1.093 RESID 24 (G): H 7.537 7.537 7.513 0.024 RESID 25 (V): N 120.900 120.900 116.017 4.883 RESID 25 (V): HA 4.654 4.654 4.942 -0.288 RESID 25 (V): CA 61.477 61.477 58.790 2.687 RESID 25 (V): CB 35.740 35.740 36.183 -0.443 RESID 25 (V): H 8.454 8.454 8.281 0.173 RESID 26 (S): N 121.619 121.619 118.713 2.906 RESID 26 (S): HA 4.676 4.676 4.714 -0.038 RESID 26 (S): CA 56.360 56.360 57.808 -1.448 RESID 26 (S): CB 63.802 63.802 63.849 -0.047 RESID 26 (S): H 8.571 8.571 8.439 0.132 RESID 27 (G): N 118.284 118.284 117.547 0.737 RESID 27 (G): CA 47.415 47.415 46.710 0.705 RESID 27 (G): H 9.023 9.023 8.802 0.221 RESID 28 (Q): N 124.398 124.398 122.928 1.470 RESID 28 (Q): HA 4.290 4.290 4.492 -0.202 RESID 28 (Q): CA 55.212 55.212 55.252 -0.040 RESID 28 (Q): CB 29.553 29.553 30.183 -0.630 RESID 28 (Q): H 8.776 8.776 8.444 0.332 RESID 29 (Q): N 117.501 117.501 120.987 -3.486 RESID 29 (Q): HA 4.630 4.630 4.431 0.199 RESID 29 (Q): CA 55.294 55.294 56.429 -1.135 RESID 29 (Q): CB 31.682 31.682 30.251 1.431 RESID 29 (Q): H 8.289 8.289 7.988 0.301 RESID 30 (V): N 124.451 124.451 121.320 3.131 RESID 30 (V): HA 4.578 4.578 4.541 0.037 RESID 30 (V): CA 60.464 60.464 61.217 -0.753 RESID 30 (V): CB 34.413 34.413 34.093 0.320 RESID 30 (V): H 9.174 9.174 8.438 0.736 RESID 31 (R): N 128.251 128.251 128.036 0.215 RESID 31 (R): HA 4.637 4.637 4.450 0.187 RESID 31 (R): CA 55.501 55.501 55.792 -0.291 RESID 31 (R): CB 31.826 31.826 30.853 0.973 RESID 31 (R): H 8.765 8.765 8.386 0.379 RESID 32 (I): N 127.573 127.573 124.897 2.676 RESID 32 (I): HA 4.660 4.660 4.679 -0.019 RESID 32 (I): CA 59.568 59.568 59.931 -0.363 RESID 32 (I): CB 41.055 41.055 39.971 1.084 RESID 32 (I): H 8.949 8.949 8.402 0.547 RESID 33 (G): N 112.581 112.581 115.420 -2.839 RESID 33 (G): CA 44.594 44.594 43.459 1.135 RESID 33 (G): H 9.127 9.127 9.044 0.083 RESID 34 (I): N 124.726 124.726 120.924 3.802 RESID 34 (I): HA 4.830 4.830 4.723 0.107 RESID 34 (I): CA 60.950 60.950 60.136 0.814 RESID 34 (I): CB 41.304 41.304 42.294 -0.990 RESID 34 (I): H 9.599 9.599 8.285 1.314 RESID 35 (N): N 129.529 129.529 124.084 5.445 RESID 35 (N): HA 5.095 5.095 4.968 0.127 RESID 35 (N): CA 52.000 52.000 52.448 -0.448 RESID 35 (N): CB 40.148 40.148 40.312 -0.164 RESID 35 (N): H 9.035 9.035 8.777 0.258 RESID 36 (A): N 125.575 125.575 127.777 -2.202 RESID 36 (A): HA 5.060 5.060 5.198 -0.138 RESID 36 (A): CA 49.316 49.316 49.395 -0.079 RESID 36 (A): CB 19.898 19.898 20.991 -1.093 RESID 36 (A): H 8.231 8.231 8.119 0.112 RESID 37 (P): HA 4.412 4.412 4.531 -0.119 RESID 37 (P): CA 62.900 62.900 62.132 0.768 RESID 37 (P): CB 32.325 32.325 32.685 -0.360 RESID 38 (K): N 121.064 121.064 121.858 -0.794 RESID 38 (K): HA 3.793 3.793 4.050 -0.257 RESID 38 (K): CA 58.798 58.798 57.708 1.090 RESID 38 (K): CB 31.843 31.843 31.698 0.145 RESID 38 (K): H 8.555 8.555 8.466 0.089 RESID 39 (D): N 113.867 113.867 118.569 -4.702 RESID 39 (D): HA 4.354 4.354 4.501 -0.147 RESID 39 (D): CA 53.955 53.955 54.752 -0.797 RESID 39 (D): CB 39.712 39.712 41.132 -1.420 RESID 39 (D): H 8.159 8.159 8.210 -0.051 RESID 40 (V): N 122.635 122.635 114.455 8.180 RESID 40 (V): HA 3.970 3.970 4.466 -0.496 RESID 40 (V): CA 61.806 61.806 59.795 2.011 RESID 40 (V): CB 31.972 31.972 35.491 -3.519 RESID 40 (V): H 8.050 8.050 7.464 0.586 RESID 41 (A): N 133.705 133.705 125.691 8.014 RESID 41 (A): HA 4.455 4.455 4.840 -0.385 RESID 41 (A): CA 52.144 52.144 51.243 0.901 RESID 41 (A): CB 18.921 18.921 19.857 -0.936 RESID 41 (A): H 8.917 8.917 8.300 0.617 RESID 42 (V): N 125.251 125.251 120.230 5.021 RESID 42 (V): HA 4.399 4.399 4.240 0.159 RESID 42 (V): CA 60.587 60.587 61.688 -1.101 RESID 42 (V): CB 33.572 33.572 33.278 0.294 RESID 42 (V): H 7.870 7.870 7.861 0.009 RESID 43 (H): N 118.702 118.702 124.002 -5.300 RESID 43 (H): HA 5.549 5.549 4.957 0.592 RESID 43 (H): CA 53.743 53.743 55.325 -1.582 RESID 43 (H): CB 37.784 37.784 31.728 6.056 RESID 43 (H): H 8.605 8.605 8.259 0.346 RESID 44 (R): N 121.777 121.777 121.483 0.294 RESID 44 (R): HA 3.959 3.959 4.410 -0.451 RESID 44 (R): CA 58.185 58.185 55.893 2.292 RESID 44 (R): H 8.395 8.395 8.697 -0.302 RESID 45 (E): N 125.983 125.983 122.407 3.576 RESID 45 (E): HA 4.409 4.409 4.163 0.246 RESID 45 (E): CA 59.887 59.887 59.569 0.318 RESID 45 (E): CB 29.944 29.944 29.806 0.138 RESID 45 (E): H 7.926 7.926 8.980 -1.054 RESID 46 (E): N 118.177 118.177 116.806 1.371 RESID 46 (E): HA 4.251 4.251 4.255 -0.004 RESID 46 (E): CA 58.573 58.573 57.913 0.660 RESID 46 (E): CB 26.850 26.850 29.306 -2.456 RESID 46 (E): H 10.750 10.750 8.695 2.055 RESID 47 (I): N 122.609 122.609 118.992 3.617 RESID 47 (I): HA 3.740 3.740 4.175 -0.435 RESID 47 (I): CA 60.549 60.549 60.823 -0.274 RESID 47 (I): CB 34.717 34.717 39.222 -4.505 RESID 47 (I): H 7.166 7.166 7.673 -0.507 RESID 48 (Y): N 122.090 122.090 122.683 -0.593 RESID 48 (Y): HA 3.612 3.612 3.963 -0.351 RESID 48 (Y): CA 62.310 62.310 61.244 1.066 RESID 48 (Y): CB 39.047 39.047 38.052 0.995 RESID 48 (Y): H 8.113 8.113 8.852 -0.739 RESID 49 (Q): N 114.980 114.980 116.578 -1.598 RESID 49 (Q): HA 3.844 3.844 3.719 0.125 RESID 49 (Q): CA 58.565 58.565 57.794 0.771 RESID 49 (Q): CB 28.103 28.103 28.503 -0.400 RESID 49 (Q): H 8.573 8.573 8.000 0.573 RESID 50 (R): N 120.374 120.374 119.974 0.400 RESID 50 (R): HA 3.964 3.964 4.173 -0.209 RESID 50 (R): CA 59.153 59.153 58.525 0.628 RESID 50 (R): CB 30.409 30.409 30.772 -0.363 RESID 50 (R): H 7.176 7.176 7.663 -0.487 RESID 51 (I): N 120.770 120.770 119.308 1.462 RESID 51 (I): HA 3.568 3.568 3.756 -0.188 RESID 51 (I): CA 64.674 64.674 63.909 0.765 RESID 51 (I): CB 38.079 38.079 37.574 0.505 RESID 51 (I): H 7.993 7.993 7.498 0.495 RESID 52 (Q): N 118.553 118.553 116.478 2.075 RESID 52 (Q): HA 3.787 3.787 4.277 -0.490 RESID 52 (Q): CA 57.453 57.453 55.669 1.784 RESID 52 (Q): CB 28.040 28.040 28.622 -0.582 RESID 52 (Q): H 7.927 7.927 7.491 0.436 RESID 53 (A): N 120.448 120.448 120.895 -0.447 RESID 53 (A): HA 4.159 4.159 4.616 -0.457 RESID 53 (A): CA 53.176 53.176 52.056 1.120 RESID 53 (A): CB 18.419 18.419 21.107 -2.688 RESID 53 (A): H 7.600 7.600 7.602 -0.002 RESID 54 (G): N 105.491 105.491 108.061 -2.570 RESID 54 (G): CA 45.517 45.517 45.578 -0.061 RESID 54 (G): H 7.671 7.671 8.194 -0.523 RESID 55 (L): N 120.780 120.780 117.745 3.035 RESID 55 (L): HA 4.312 4.312 4.758 -0.446 RESID 55 (L): CA 54.840 54.840 54.148 0.692 RESID 55 (L): CB 42.133 42.133 42.896 -0.763 RESID 55 (L): H 7.640 7.640 7.991 -0.351 RESID 56 (T): N 113.308 113.308 109.727 3.581 RESID 56 (T): HA 4.271 4.271 4.454 -0.183 RESID 56 (T): CA 61.302 61.302 62.444 -1.142 RESID 56 (T): CB 69.901 69.901 70.351 -0.450 RESID 56 (T): H 7.788 7.788 8.472 -0.684 RESID 57 (A): N 127.382 127.382 125.238 2.144 RESID 57 (A): HA 4.508 4.508 4.353 0.155 RESID 57 (A): CA 50.519 50.519 52.749 -2.230 RESID 57 (A): CB 18.234 18.234 17.217 1.017 RESID 57 (A): H 8.072 8.072 8.069 0.003 RESID 58 (P): HA 4.315 4.315 4.425 -0.110 RESID 58 (P): CA 63.349 63.349 62.579 0.770 RESID 58 (P): CB 31.892 31.892 31.924 -0.031 N HA C CA CB H RESID 3 (I): 6.121 0.765 ----- -1.228 -0.749 2.076 RESID 4 (L): -1.829 0.109 ----- -1.356 1.588 0.422 RESID 5 (T): 2.293 0.859 ----- -0.930 0.126 1.223 RESID 6 (R): 0.337 0.484 ----- -0.432 6.408 0.887 RESID 7 (K): -1.498 0.707 ----- -1.245 0.514 0.827 RESID 8 (V): -2.296 -0.600 ----- 2.828 -0.059 -0.667 RESID 9 (G): 1.478 ----- ----- -0.352 ----- 0.121 RESID 10 (E): -1.293 0.034 ----- 1.535 0.474 0.516 RESID 11 (S): -0.412 0.694 ----- 0.760 0.722 0.338 RESID 12 (I): 4.848 -0.097 ----- -0.198 -0.275 0.583 RESID 13 (N): 6.017 -0.054 ----- 0.826 -0.411 0.900 RESID 14 (I): 2.578 0.001 ----- -0.061 -3.093 0.029 RESID 15 (G): 2.611 ----- ----- -0.442 ----- 0.525 RESID 16 (D): -1.013 0.204 ----- 0.852 0.987 0.481 RESID 17 (D): -3.483 -0.038 ----- 0.138 -1.203 0.271 RESID 18 (I): -1.124 0.175 ----- -0.304 -2.571 -0.452 RESID 19 (T): 2.150 0.153 ----- -0.690 -0.648 0.404 RESID 20 (I): 1.154 -0.136 ----- -0.309 -1.702 -0.269 RESID 21 (T): 3.237 -0.040 ----- -0.198 0.316 0.506 RESID 22 (I): -3.811 -0.161 ----- 0.112 -3.377 -0.280 RESID 23 (L): 1.158 0.332 ----- -0.798 0.888 0.639 RESID 24 (G): 0.882 ----- ----- 1.093 ----- 0.024 RESID 25 (V): 4.883 -0.288 ----- 2.687 -0.443 0.173 RESID 26 (S): 2.906 -0.038 ----- -1.448 -0.047 0.132 RESID 27 (G): 0.737 ----- ----- 0.705 ----- 0.221 RESID 28 (Q): 1.470 -0.202 ----- -0.040 -0.630 0.332 RESID 29 (Q): -3.486 0.199 ----- -1.135 1.431 0.301 RESID 30 (V): 3.131 0.037 ----- -0.753 0.320 0.736 RESID 31 (R): 0.215 0.187 ----- -0.291 0.973 0.379 RESID 32 (I): 2.676 -0.019 ----- -0.363 1.084 0.547 RESID 33 (G): -2.839 ----- ----- 1.135 ----- 0.083 RESID 34 (I): 3.802 0.107 ----- 0.814 -0.990 1.314 RESID 35 (N): 5.445 0.127 ----- -0.448 -0.164 0.258 RESID 36 (A): -2.202 -0.138 ----- -0.079 -1.093 0.112 RESID 37 (P): ----- -0.119 ----- 0.768 -0.360 ----- RESID 38 (K): -0.794 -0.257 ----- 1.090 0.145 0.089 RESID 39 (D): -4.702 -0.147 ----- -0.797 -1.420 -0.051 RESID 40 (V): 8.180 -0.496 ----- 2.011 -3.519 0.586 RESID 41 (A): 8.014 -0.385 ----- 0.901 -0.936 0.617 RESID 42 (V): 5.021 0.159 ----- -1.101 0.294 0.009 RESID 43 (H): -5.300 0.592 ----- -1.582 6.056 0.346 RESID 44 (R): 0.294 -0.451 ----- 2.292 ----- -0.302 RESID 45 (E): 3.576 0.246 ----- 0.318 0.138 -1.054 RESID 46 (E): 1.371 -0.004 ----- 0.660 -2.456 2.055 RESID 47 (I): 3.617 -0.435 ----- -0.274 -4.505 -0.507 RESID 48 (Y): -0.593 -0.351 ----- 1.066 0.995 -0.739 RESID 49 (Q): -1.598 0.125 ----- 0.771 -0.400 0.573 RESID 50 (R): 0.400 -0.209 ----- 0.628 -0.363 -0.487 RESID 51 (I): 1.462 -0.188 ----- 0.765 0.505 0.495 RESID 52 (Q): 2.075 -0.490 ----- 1.784 -0.582 0.436 RESID 53 (A): -0.447 -0.457 ----- 1.120 -2.688 -0.002 RESID 54 (G): -2.570 ----- ----- -0.061 ----- -0.523 RESID 55 (L): 3.035 -0.446 ----- 0.692 -0.763 -0.351 RESID 56 (T): 3.581 -0.183 ----- -1.142 -0.450 -0.684 RESID 57 (A): 2.144 0.155 ----- -2.230 1.017 0.003 RESID 58 (P): ----- -0.110 ----- 0.770 -0.031 ----- DATA CS_STAT_INFO N RMS: 3.280 ppm Count: 55 Average Difference: -1.051 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 63 Average Difference: -0.024 +/- 0.352 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: 1.085 ppm Count: 57 Average Difference: -0.143 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 50 Average Difference: 0.229 +/- 1.883 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 55 Average Difference: -0.255 +/- 0.604 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.860 -3.449 RESID 2 (L): HA 4.434 4.434 4.816 -0.382 RESID 2 (L): CA 54.276 54.276 55.028 -0.752 RESID 2 (L): CB 42.199 42.199 42.945 -0.746 RESID 2 (L): H 8.389 8.389 8.547 -0.158 RESID 3 (I): N 130.539 130.539 124.195 6.344 RESID 3 (I): HA 4.927 4.927 4.185 0.742 RESID 3 (I): CA 60.154 60.154 61.403 -1.249 RESID 3 (I): CB 37.834 37.834 38.586 -0.751 RESID 3 (I): H 10.459 10.459 8.363 2.096 RESID 4 (L): N 123.187 123.187 126.440 -3.253 RESID 4 (L): HA 4.860 4.860 4.680 0.180 RESID 4 (L): CA 52.454 52.454 53.966 -1.512 RESID 4 (L): CB 46.599 46.599 44.901 1.698 RESID 4 (L): H 8.600 8.600 8.165 0.435 RESID 5 (T): N 116.018 116.018 114.658 1.360 RESID 5 (T): HA 5.507 5.507 4.565 0.942 RESID 5 (T): CA 60.401 60.401 61.477 -1.076 RESID 5 (T): CB 69.984 69.984 69.568 0.416 RESID 5 (T): H 9.416 9.416 8.255 1.161 RESID 6 (R): N 123.849 123.849 123.309 0.540 RESID 6 (R): HA 5.013 5.013 4.489 0.524 RESID 6 (R): CA 55.534 55.534 55.894 -0.360 RESID 6 (R): CB 38.783 38.783 32.409 6.374 RESID 6 (R): H 9.336 9.336 8.476 0.860 RESID 7 (K): N 123.068 123.068 125.232 -2.164 RESID 7 (K): HA 5.099 5.099 4.377 0.722 RESID 7 (K): CA 54.070 54.070 55.566 -1.496 RESID 7 (K): CB 34.344 34.344 33.733 0.611 RESID 7 (K): H 9.381 9.381 8.559 0.822 RESID 8 (V): N 118.072 118.072 120.412 -2.340 RESID 8 (V): HA 3.304 3.304 3.942 -0.638 RESID 8 (V): CA 65.828 65.828 62.659 3.169 RESID 8 (V): CB 31.572 31.572 31.195 0.377 RESID 8 (V): H 7.682 7.682 8.285 -0.603 RESID 9 (G): N 115.704 115.704 115.082 0.622 RESID 9 (G): CA 44.535 44.535 44.916 -0.382 RESID 9 (G): H 9.252 9.252 8.854 0.398 RESID 10 (E): N 119.256 119.256 120.639 -1.383 RESID 10 (E): HA 4.887 4.887 4.877 0.010 RESID 10 (E): CA 55.758 55.758 54.240 1.518 RESID 10 (E): CB 32.851 32.851 32.373 0.478 RESID 10 (E): H 8.332 8.332 7.904 0.428 RESID 11 (S): N 112.505 112.505 112.958 -0.453 RESID 11 (S): HA 5.879 5.879 5.238 0.641 RESID 11 (S): CA 57.963 57.963 57.230 0.733 RESID 11 (S): CB 66.878 66.878 66.187 0.691 RESID 11 (S): H 8.661 8.661 8.344 0.317 RESID 12 (I): N 124.635 124.635 119.724 4.911 RESID 12 (I): HA 4.370 4.370 4.501 -0.131 RESID 12 (I): CA 59.939 59.939 60.164 -0.225 RESID 12 (I): CB 42.722 42.722 42.952 -0.230 RESID 12 (I): H 9.320 9.320 8.881 0.439 RESID 13 (N): N 126.113 126.113 120.856 5.257 RESID 13 (N): HA 4.989 4.989 5.117 -0.128 RESID 13 (N): CA 53.427 53.427 52.324 1.103 RESID 13 (N): CB 41.434 41.434 41.999 -0.566 RESID 13 (N): H 9.349 9.349 8.406 0.943 RESID 14 (I): N 123.849 123.849 120.761 3.088 RESID 14 (I): HA 4.459 4.459 4.414 0.045 RESID 14 (I): CA 60.566 60.566 60.742 -0.176 RESID 14 (I): CB 38.528 38.528 41.559 -3.031 RESID 14 (I): H 8.417 8.417 8.520 -0.103 RESID 15 (G): N 115.401 115.401 113.690 1.711 RESID 15 (G): CA 45.936 45.936 46.075 -0.140 RESID 15 (G): H 9.100 9.100 8.624 0.476 RESID 16 (D): N 120.669 120.669 122.625 -1.956 RESID 16 (D): HA 4.936 4.936 4.730 0.206 RESID 16 (D): CA 55.199 55.199 54.282 0.917 RESID 16 (D): CB 42.386 42.386 41.469 0.916 RESID 16 (D): H 8.754 8.754 8.376 0.378 RESID 17 (D): N 115.502 115.502 119.846 -4.344 RESID 17 (D): HA 4.737 4.737 4.843 -0.106 RESID 17 (D): CA 54.077 54.077 54.054 0.023 RESID 17 (D): CB 42.504 42.504 43.772 -1.268 RESID 17 (D): H 8.143 8.143 8.018 0.125 RESID 18 (I): N 118.662 118.662 120.097 -1.435 RESID 18 (I): HA 5.221 5.221 5.026 0.195 RESID 18 (I): CA 60.005 60.005 60.144 -0.139 RESID 18 (I): CB 39.650 39.650 42.191 -2.541 RESID 18 (I): H 7.177 7.177 7.712 -0.535 RESID 19 (T): N 122.983 122.983 120.772 2.211 RESID 19 (T): HA 5.119 5.119 4.970 0.149 RESID 19 (T): CA 60.918 60.918 61.355 -0.437 RESID 19 (T): CB 71.715 71.715 72.362 -0.647 RESID 19 (T): H 8.953 8.953 8.605 0.348 RESID 20 (I): N 123.406 123.406 122.227 1.179 RESID 20 (I): HA 4.925 4.925 5.048 -0.123 RESID 20 (I): CA 58.854 58.854 59.080 -0.226 RESID 20 (I): CB 40.376 40.376 41.805 -1.429 RESID 20 (I): H 8.934 8.934 9.139 -0.205 RESID 21 (T): N 123.706 123.706 119.935 3.771 RESID 21 (T): HA 4.843 4.843 4.897 -0.054 RESID 21 (T): CA 61.530 61.530 61.901 -0.371 RESID 21 (T): CB 71.954 71.954 72.223 -0.269 RESID 21 (T): H 9.413 9.413 8.958 0.455 RESID 22 (I): N 125.648 125.648 127.067 -1.419 RESID 22 (I): HA 4.110 4.110 4.541 -0.431 RESID 22 (I): CA 59.087 59.087 58.311 0.776 RESID 22 (I): CB 33.926 33.926 37.974 -4.048 RESID 22 (I): H 8.081 8.081 8.390 -0.309 RESID 23 (L): N 129.374 129.374 128.281 1.093 RESID 23 (L): HA 4.529 4.529 4.235 0.294 RESID 23 (L): CA 55.574 55.574 56.382 -0.808 RESID 23 (L): CB 42.685 42.685 41.876 0.809 RESID 23 (L): H 8.819 8.819 8.229 0.590 RESID 24 (G): N 104.611 104.611 103.867 0.744 RESID 24 (G): CA 45.905 45.905 44.735 1.170 RESID 24 (G): H 7.537 7.537 7.510 0.027 RESID 25 (V): N 120.900 120.900 115.474 5.426 RESID 25 (V): HA 4.654 4.654 4.742 -0.088 RESID 25 (V): CA 61.477 61.477 59.967 1.510 RESID 25 (V): CB 35.740 35.740 35.606 0.134 RESID 25 (V): H 8.454 8.454 8.183 0.271 RESID 26 (S): N 121.619 121.619 117.253 4.366 RESID 26 (S): HA 4.676 4.676 4.673 0.003 RESID 26 (S): CA 56.360 56.360 58.169 -1.809 RESID 26 (S): CB 63.802 63.802 63.715 0.087 RESID 26 (S): H 8.571 8.571 8.647 -0.076 RESID 27 (G): N 118.284 118.284 112.788 5.496 RESID 27 (G): CA 47.415 47.415 46.318 1.097 RESID 27 (G): H 9.023 9.023 8.415 0.608 RESID 28 (Q): N 124.398 124.398 124.095 0.303 RESID 28 (Q): HA 4.290 4.290 4.458 -0.168 RESID 28 (Q): CA 55.212 55.212 55.451 -0.239 RESID 28 (Q): CB 29.553 29.553 29.367 0.186 RESID 28 (Q): H 8.776 8.776 8.518 0.258 RESID 29 (Q): N 117.501 117.501 119.679 -2.178 RESID 29 (Q): HA 4.630 4.630 4.438 0.192 RESID 29 (Q): CA 55.294 55.294 55.879 -0.585 RESID 29 (Q): CB 31.682 31.682 30.369 1.313 RESID 29 (Q): H 8.289 8.289 7.424 0.865 RESID 30 (V): N 124.451 124.451 120.919 3.532 RESID 30 (V): HA 4.578 4.578 4.430 0.148 RESID 30 (V): CA 60.464 60.464 61.724 -1.260 RESID 30 (V): CB 34.413 34.413 34.339 0.074 RESID 30 (V): H 9.174 9.174 8.487 0.687 RESID 31 (R): N 128.251 128.251 127.757 0.494 RESID 31 (R): HA 4.637 4.637 4.555 0.082 RESID 31 (R): CA 55.501 55.501 55.648 -0.146 RESID 31 (R): CB 31.826 31.826 30.722 1.104 RESID 31 (R): H 8.765 8.765 8.466 0.299 RESID 32 (I): N 127.573 127.573 124.655 2.918 RESID 32 (I): HA 4.660 4.660 4.783 -0.123 RESID 32 (I): CA 59.568 59.568 59.717 -0.149 RESID 32 (I): CB 41.055 41.055 40.578 0.477 RESID 32 (I): H 8.949 8.949 8.299 0.650 RESID 33 (G): N 112.581 112.581 114.287 -1.706 RESID 33 (G): CA 44.594 44.594 43.351 1.243 RESID 33 (G): H 9.127 9.127 8.885 0.242 RESID 34 (I): N 124.726 124.726 120.809 3.917 RESID 34 (I): HA 4.830 4.830 4.750 0.080 RESID 34 (I): CA 60.950 60.950 60.133 0.817 RESID 34 (I): CB 41.304 41.304 42.299 -0.995 RESID 34 (I): H 9.599 9.599 8.335 1.264 RESID 35 (N): N 129.529 129.529 124.088 5.441 RESID 35 (N): HA 5.095 5.095 4.969 0.126 RESID 35 (N): CA 52.000 52.000 52.455 -0.455 RESID 35 (N): CB 40.148 40.148 40.347 -0.199 RESID 35 (N): H 9.035 9.035 8.781 0.254 RESID 36 (A): N 125.575 125.575 127.369 -1.794 RESID 36 (A): HA 5.060 5.060 5.245 -0.185 RESID 36 (A): CA 49.316 49.316 49.341 -0.025 RESID 36 (A): CB 19.898 19.898 21.072 -1.174 RESID 36 (A): H 8.231 8.231 8.116 0.115 RESID 37 (P): HA 4.412 4.412 4.523 -0.111 RESID 37 (P): CA 62.900 62.900 62.147 0.753 RESID 37 (P): CB 32.325 32.325 32.891 -0.566 RESID 38 (K): N 121.064 121.064 121.670 -0.606 RESID 38 (K): HA 3.793 3.793 4.091 -0.298 RESID 38 (K): CA 58.798 58.798 57.696 1.102 RESID 38 (K): CB 31.843 31.843 31.686 0.157 RESID 38 (K): H 8.555 8.555 8.565 -0.010 RESID 39 (D): N 113.867 113.867 118.865 -4.998 RESID 39 (D): HA 4.354 4.354 4.482 -0.128 RESID 39 (D): CA 53.955 53.955 55.193 -1.238 RESID 39 (D): CB 39.712 39.712 40.958 -1.246 RESID 39 (D): H 8.159 8.159 8.368 -0.209 RESID 40 (V): N 122.635 122.635 114.703 7.932 RESID 40 (V): HA 3.970 3.970 4.431 -0.461 RESID 40 (V): CA 61.806 61.806 59.834 1.972 RESID 40 (V): CB 31.972 31.972 35.145 -3.173 RESID 40 (V): H 8.050 8.050 7.521 0.529 RESID 41 (A): N 133.705 133.705 126.195 7.510 RESID 41 (A): HA 4.455 4.455 4.834 -0.379 RESID 41 (A): CA 52.144 52.144 51.200 0.944 RESID 41 (A): CB 18.921 18.921 19.948 -1.027 RESID 41 (A): H 8.917 8.917 8.259 0.658 RESID 42 (V): N 125.251 125.251 120.484 4.767 RESID 42 (V): HA 4.399 4.399 4.274 0.125 RESID 42 (V): CA 60.587 60.587 61.481 -0.894 RESID 42 (V): CB 33.572 33.572 33.217 0.355 RESID 42 (V): H 7.870 7.870 7.901 -0.031 RESID 43 (H): N 118.702 118.702 123.977 -5.275 RESID 43 (H): HA 5.549 5.549 4.867 0.682 RESID 43 (H): CA 53.743 53.743 55.253 -1.510 RESID 43 (H): CB 37.784 37.784 31.830 5.954 RESID 43 (H): H 8.605 8.605 8.287 0.318 RESID 44 (R): N 121.777 121.777 121.681 0.096 RESID 44 (R): HA 3.959 3.959 4.368 -0.409 RESID 44 (R): CA 58.185 58.185 56.050 2.135 RESID 44 (R): H 8.395 8.395 8.708 -0.313 RESID 45 (E): N 125.983 125.983 123.011 2.972 RESID 45 (E): HA 4.409 4.409 4.137 0.272 RESID 45 (E): CA 59.887 59.887 59.676 0.211 RESID 45 (E): CB 29.944 29.944 29.820 0.124 RESID 45 (E): H 7.926 7.926 8.973 -1.047 RESID 46 (E): N 118.177 118.177 115.497 2.680 RESID 46 (E): HA 4.251 4.251 4.258 -0.008 RESID 46 (E): CA 58.573 58.573 58.098 0.475 RESID 46 (E): CB 26.850 26.850 29.091 -2.241 RESID 46 (E): H 10.750 10.750 8.629 2.121 RESID 47 (I): N 122.609 122.609 118.942 3.667 RESID 47 (I): HA 3.740 3.740 4.224 -0.484 RESID 47 (I): CA 60.549 60.549 60.773 -0.224 RESID 47 (I): CB 34.717 34.717 39.287 -4.570 RESID 47 (I): H 7.166 7.166 7.801 -0.635 RESID 48 (Y): N 122.090 122.090 121.850 0.240 RESID 48 (Y): HA 3.612 3.612 3.906 -0.294 RESID 48 (Y): CA 62.310 62.310 61.160 1.150 RESID 48 (Y): CB 39.047 39.047 38.168 0.879 RESID 48 (Y): H 8.113 8.113 8.752 -0.639 RESID 49 (Q): N 114.980 114.980 116.583 -1.603 RESID 49 (Q): HA 3.844 3.844 3.722 0.122 RESID 49 (Q): CA 58.565 58.565 57.795 0.770 RESID 49 (Q): CB 28.103 28.103 28.517 -0.414 RESID 49 (Q): H 8.573 8.573 7.909 0.664 RESID 50 (R): N 120.374 120.374 119.977 0.397 RESID 50 (R): HA 3.964 3.964 4.171 -0.207 RESID 50 (R): CA 59.153 59.153 58.542 0.611 RESID 50 (R): CB 30.409 30.409 30.779 -0.370 RESID 50 (R): H 7.176 7.176 7.669 -0.493 RESID 51 (I): N 120.770 120.770 119.268 1.502 RESID 51 (I): HA 3.568 3.568 3.757 -0.189 RESID 51 (I): CA 64.674 64.674 63.912 0.762 RESID 51 (I): CB 38.079 38.079 37.558 0.521 RESID 51 (I): H 7.993 7.993 7.522 0.471 RESID 52 (Q): N 118.553 118.553 116.457 2.096 RESID 52 (Q): HA 3.787 3.787 4.279 -0.492 RESID 52 (Q): CA 57.453 57.453 55.685 1.768 RESID 52 (Q): CB 28.040 28.040 28.644 -0.604 RESID 52 (Q): H 7.927 7.927 7.486 0.441 RESID 53 (A): N 120.448 120.448 120.916 -0.468 RESID 53 (A): HA 4.159 4.159 4.600 -0.441 RESID 53 (A): CA 53.176 53.176 52.046 1.130 RESID 53 (A): CB 18.419 18.419 21.013 -2.594 RESID 53 (A): H 7.600 7.600 7.591 0.009 RESID 54 (G): N 105.491 105.491 107.916 -2.425 RESID 54 (G): CA 45.517 45.517 45.296 0.221 RESID 54 (G): H 7.671 7.671 8.336 -0.665 RESID 55 (L): N 120.780 120.780 117.885 2.895 RESID 55 (L): HA 4.312 4.312 4.912 -0.600 RESID 55 (L): CA 54.840 54.840 54.371 0.469 RESID 55 (L): CB 42.133 42.133 43.753 -1.620 RESID 55 (L): H 7.640 7.640 8.054 -0.414 RESID 56 (T): N 113.308 113.308 110.482 2.826 RESID 56 (T): HA 4.271 4.271 4.558 -0.287 RESID 56 (T): CA 61.302 61.302 61.969 -0.667 RESID 56 (T): CB 69.901 69.901 69.506 0.395 RESID 56 (T): H 7.788 7.788 8.008 -0.220 RESID 57 (A): N 127.382 127.382 124.269 3.113 RESID 57 (A): HA 4.508 4.508 4.304 0.204 RESID 57 (A): CA 50.519 50.519 52.770 -2.251 RESID 57 (A): CB 18.234 18.234 17.284 0.950 RESID 57 (A): H 8.072 8.072 8.055 0.017 RESID 58 (P): HA 4.315 4.315 4.416 -0.101 RESID 58 (P): CA 63.349 63.349 62.511 0.838 RESID 58 (P): CB 31.892 31.892 31.890 0.002 N HA C CA CB H RESID 3 (I): 6.344 0.742 ----- -1.249 -0.751 2.096 RESID 4 (L): -3.253 0.180 ----- -1.512 1.698 0.435 RESID 5 (T): 1.360 0.942 ----- -1.076 0.416 1.161 RESID 6 (R): 0.540 0.524 ----- -0.360 6.374 0.860 RESID 7 (K): -2.164 0.722 ----- -1.496 0.611 0.822 RESID 8 (V): -2.340 -0.638 ----- 3.169 0.377 -0.603 RESID 9 (G): 0.622 ----- ----- -0.382 ----- 0.398 RESID 10 (E): -1.383 0.010 ----- 1.518 0.478 0.428 RESID 11 (S): -0.453 0.641 ----- 0.733 0.691 0.317 RESID 12 (I): 4.911 -0.131 ----- -0.225 -0.230 0.439 RESID 13 (N): 5.257 -0.128 ----- 1.103 -0.566 0.943 RESID 14 (I): 3.088 0.045 ----- -0.176 -3.031 -0.103 RESID 15 (G): 1.711 ----- ----- -0.140 ----- 0.476 RESID 16 (D): -1.956 0.206 ----- 0.917 0.916 0.378 RESID 17 (D): -4.344 -0.106 ----- 0.023 -1.268 0.125 RESID 18 (I): -1.435 0.195 ----- -0.139 -2.541 -0.535 RESID 19 (T): 2.211 0.149 ----- -0.437 -0.647 0.348 RESID 20 (I): 1.179 -0.123 ----- -0.226 -1.429 -0.205 RESID 21 (T): 3.771 -0.054 ----- -0.371 -0.269 0.455 RESID 22 (I): -1.419 -0.431 ----- 0.776 -4.048 -0.309 RESID 23 (L): 1.093 0.294 ----- -0.808 0.809 0.590 RESID 24 (G): 0.744 ----- ----- 1.170 ----- 0.027 RESID 25 (V): 5.426 -0.088 ----- 1.510 0.134 0.271 RESID 26 (S): 4.366 0.003 ----- -1.809 0.087 -0.076 RESID 27 (G): 5.496 ----- ----- 1.097 ----- 0.608 RESID 28 (Q): 0.303 -0.168 ----- -0.239 0.186 0.258 RESID 29 (Q): -2.178 0.192 ----- -0.585 1.313 0.865 RESID 30 (V): 3.532 0.148 ----- -1.260 0.074 0.687 RESID 31 (R): 0.494 0.082 ----- -0.146 1.104 0.299 RESID 32 (I): 2.918 -0.123 ----- -0.149 0.477 0.650 RESID 33 (G): -1.706 ----- ----- 1.243 ----- 0.242 RESID 34 (I): 3.917 0.080 ----- 0.817 -0.995 1.264 RESID 35 (N): 5.441 0.126 ----- -0.455 -0.199 0.254 RESID 36 (A): -1.794 -0.185 ----- -0.025 -1.174 0.115 RESID 37 (P): ----- -0.111 ----- 0.753 -0.566 ----- RESID 38 (K): -0.606 -0.298 ----- 1.102 0.157 -0.010 RESID 39 (D): -4.998 -0.128 ----- -1.238 -1.246 -0.209 RESID 40 (V): 7.932 -0.461 ----- 1.972 -3.173 0.529 RESID 41 (A): 7.510 -0.379 ----- 0.944 -1.027 0.658 RESID 42 (V): 4.767 0.125 ----- -0.894 0.355 -0.031 RESID 43 (H): -5.275 0.682 ----- -1.510 5.954 0.318 RESID 44 (R): 0.096 -0.409 ----- 2.135 ----- -0.313 RESID 45 (E): 2.972 0.272 ----- 0.211 0.124 -1.047 RESID 46 (E): 2.680 -0.008 ----- 0.475 -2.241 2.121 RESID 47 (I): 3.667 -0.484 ----- -0.224 -4.570 -0.635 RESID 48 (Y): 0.240 -0.294 ----- 1.150 0.879 -0.639 RESID 49 (Q): -1.603 0.122 ----- 0.770 -0.414 0.664 RESID 50 (R): 0.397 -0.207 ----- 0.611 -0.370 -0.493 RESID 51 (I): 1.502 -0.189 ----- 0.762 0.521 0.471 RESID 52 (Q): 2.096 -0.492 ----- 1.768 -0.604 0.441 RESID 53 (A): -0.468 -0.441 ----- 1.130 -2.594 0.009 RESID 54 (G): -2.425 ----- ----- 0.221 ----- -0.665 RESID 55 (L): 2.895 -0.600 ----- 0.469 -1.620 -0.414 RESID 56 (T): 2.826 -0.287 ----- -0.667 0.395 -0.220 RESID 57 (A): 3.113 0.204 ----- -2.251 0.950 0.017 RESID 58 (P): ----- -0.101 ----- 0.838 0.002 ----- DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 55 Average Difference: -1.167 +/- 3.157 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 63 Average Difference: -0.015 +/- 0.364 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: 1.085 ppm Count: 57 Average Difference: -0.151 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.878 ppm Count: 50 Average Difference: 0.225 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.659 ppm Count: 55 Average Difference: -0.261 +/- 0.610 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.059 -3.648 RESID 2 (L): HA 4.434 4.434 4.823 -0.389 RESID 2 (L): CA 54.276 54.276 55.036 -0.760 RESID 2 (L): CB 42.199 42.199 43.031 -0.831 RESID 2 (L): H 8.389 8.389 8.552 -0.163 RESID 3 (I): N 130.539 130.539 124.148 6.391 RESID 3 (I): HA 4.927 4.927 4.197 0.730 RESID 3 (I): CA 60.154 60.154 61.372 -1.218 RESID 3 (I): CB 37.834 37.834 38.611 -0.777 RESID 3 (I): H 10.459 10.459 8.363 2.096 RESID 4 (L): N 123.187 123.187 126.476 -3.289 RESID 4 (L): HA 4.860 4.860 4.635 0.225 RESID 4 (L): CA 52.454 52.454 53.710 -1.256 RESID 4 (L): CB 46.599 46.599 45.061 1.538 RESID 4 (L): H 8.600 8.600 8.077 0.523 RESID 5 (T): N 116.018 116.018 114.518 1.500 RESID 5 (T): HA 5.507 5.507 4.522 0.985 RESID 5 (T): CA 60.401 60.401 61.616 -1.215 RESID 5 (T): CB 69.984 69.984 69.675 0.309 RESID 5 (T): H 9.416 9.416 8.245 1.171 RESID 6 (R): N 123.849 123.849 123.335 0.514 RESID 6 (R): HA 5.013 5.013 4.460 0.553 RESID 6 (R): CA 55.534 55.534 55.906 -0.371 RESID 6 (R): CB 38.783 38.783 32.410 6.373 RESID 6 (R): H 9.336 9.336 8.457 0.879 RESID 7 (K): N 123.068 123.068 125.042 -1.974 RESID 7 (K): HA 5.099 5.099 4.391 0.708 RESID 7 (K): CA 54.070 54.070 55.502 -1.432 RESID 7 (K): CB 34.344 34.344 33.773 0.572 RESID 7 (K): H 9.381 9.381 8.542 0.839 RESID 8 (V): N 118.072 118.072 120.263 -2.191 RESID 8 (V): HA 3.304 3.304 3.965 -0.661 RESID 8 (V): CA 65.828 65.828 62.584 3.244 RESID 8 (V): CB 31.572 31.572 31.360 0.211 RESID 8 (V): H 7.682 7.682 8.262 -0.580 RESID 9 (G): N 115.704 115.704 114.924 0.780 RESID 9 (G): CA 44.535 44.535 44.921 -0.386 RESID 9 (G): H 9.252 9.252 8.974 0.278 RESID 10 (E): N 119.256 119.256 120.154 -0.898 RESID 10 (E): HA 4.887 4.887 4.909 -0.022 RESID 10 (E): CA 55.758 55.758 54.055 1.703 RESID 10 (E): CB 32.851 32.851 32.140 0.711 RESID 10 (E): H 8.332 8.332 7.900 0.432 RESID 11 (S): N 112.505 112.505 113.148 -0.643 RESID 11 (S): HA 5.879 5.879 5.241 0.638 RESID 11 (S): CA 57.963 57.963 57.329 0.634 RESID 11 (S): CB 66.878 66.878 66.434 0.444 RESID 11 (S): H 8.661 8.661 8.367 0.294 RESID 12 (I): N 124.635 124.635 120.034 4.601 RESID 12 (I): HA 4.370 4.370 4.492 -0.122 RESID 12 (I): CA 59.939 59.939 60.217 -0.278 RESID 12 (I): CB 42.722 42.722 42.991 -0.269 RESID 12 (I): H 9.320 9.320 8.863 0.457 RESID 13 (N): N 126.113 126.113 120.260 5.853 RESID 13 (N): HA 4.989 4.989 5.052 -0.063 RESID 13 (N): CA 53.427 53.427 52.577 0.850 RESID 13 (N): CB 41.434 41.434 41.776 -0.342 RESID 13 (N): H 9.349 9.349 8.461 0.888 RESID 14 (I): N 123.849 123.849 121.249 2.600 RESID 14 (I): HA 4.459 4.459 4.454 0.005 RESID 14 (I): CA 60.566 60.566 60.639 -0.073 RESID 14 (I): CB 38.528 38.528 41.575 -3.047 RESID 14 (I): H 8.417 8.417 8.381 0.036 RESID 15 (G): N 115.401 115.401 113.351 2.050 RESID 15 (G): CA 45.936 45.936 46.150 -0.214 RESID 15 (G): H 9.100 9.100 8.575 0.525 RESID 16 (D): N 120.669 120.669 120.884 -0.215 RESID 16 (D): HA 4.936 4.936 4.686 0.250 RESID 16 (D): CA 55.199 55.199 54.122 1.077 RESID 16 (D): CB 42.386 42.386 41.419 0.967 RESID 16 (D): H 8.754 8.754 8.340 0.414 RESID 17 (D): N 115.502 115.502 119.914 -4.412 RESID 17 (D): HA 4.737 4.737 4.857 -0.120 RESID 17 (D): CA 54.077 54.077 53.947 0.130 RESID 17 (D): CB 42.504 42.504 43.913 -1.409 RESID 17 (D): H 8.143 8.143 7.946 0.197 RESID 18 (I): N 118.662 118.662 119.991 -1.329 RESID 18 (I): HA 5.221 5.221 5.035 0.186 RESID 18 (I): CA 60.005 60.005 60.051 -0.046 RESID 18 (I): CB 39.650 39.650 42.205 -2.555 RESID 18 (I): H 7.177 7.177 7.690 -0.513 RESID 19 (T): N 122.983 122.983 120.585 2.398 RESID 19 (T): HA 5.119 5.119 5.002 0.117 RESID 19 (T): CA 60.918 60.918 61.383 -0.465 RESID 19 (T): CB 71.715 71.715 72.424 -0.709 RESID 19 (T): H 8.953 8.953 8.595 0.358 RESID 20 (I): N 123.406 123.406 122.026 1.380 RESID 20 (I): HA 4.925 4.925 5.030 -0.105 RESID 20 (I): CA 58.854 58.854 59.258 -0.404 RESID 20 (I): CB 40.376 40.376 42.011 -1.635 RESID 20 (I): H 8.934 8.934 9.098 -0.164 RESID 21 (T): N 123.706 123.706 119.344 4.362 RESID 21 (T): HA 4.843 4.843 4.958 -0.115 RESID 21 (T): CA 61.530 61.530 61.436 0.094 RESID 21 (T): CB 71.954 71.954 72.250 -0.296 RESID 21 (T): H 9.413 9.413 8.941 0.472 RESID 22 (I): N 125.648 125.648 126.436 -0.788 RESID 22 (I): HA 4.110 4.110 4.546 -0.436 RESID 22 (I): CA 59.087 59.087 58.407 0.680 RESID 22 (I): CB 33.926 33.926 38.159 -4.233 RESID 22 (I): H 8.081 8.081 8.467 -0.386 RESID 23 (L): N 129.374 129.374 128.207 1.167 RESID 23 (L): HA 4.529 4.529 4.274 0.255 RESID 23 (L): CA 55.574 55.574 56.373 -0.799 RESID 23 (L): CB 42.685 42.685 41.881 0.804 RESID 23 (L): H 8.819 8.819 8.265 0.554 RESID 24 (G): N 104.611 104.611 103.895 0.716 RESID 24 (G): CA 45.905 45.905 44.846 1.060 RESID 24 (G): H 7.537 7.537 7.518 0.019 RESID 25 (V): N 120.900 120.900 116.120 4.780 RESID 25 (V): HA 4.654 4.654 5.005 -0.351 RESID 25 (V): CA 61.477 61.477 58.638 2.839 RESID 25 (V): CB 35.740 35.740 36.291 -0.551 RESID 25 (V): H 8.454 8.454 8.251 0.203 RESID 26 (S): N 121.619 121.619 118.406 3.213 RESID 26 (S): HA 4.676 4.676 4.792 -0.116 RESID 26 (S): CA 56.360 56.360 57.885 -1.525 RESID 26 (S): CB 63.802 63.802 63.898 -0.096 RESID 26 (S): H 8.571 8.571 8.326 0.245 RESID 27 (G): N 118.284 118.284 117.597 0.687 RESID 27 (G): CA 47.415 47.415 46.732 0.683 RESID 27 (G): H 9.023 9.023 8.800 0.223 RESID 28 (Q): N 124.398 124.398 122.913 1.485 RESID 28 (Q): HA 4.290 4.290 4.498 -0.208 RESID 28 (Q): CA 55.212 55.212 55.197 0.015 RESID 28 (Q): CB 29.553 29.553 30.140 -0.587 RESID 28 (Q): H 8.776 8.776 8.425 0.351 RESID 29 (Q): N 117.501 117.501 120.984 -3.483 RESID 29 (Q): HA 4.630 4.630 4.462 0.168 RESID 29 (Q): CA 55.294 55.294 56.392 -1.098 RESID 29 (Q): CB 31.682 31.682 30.445 1.237 RESID 29 (Q): H 8.289 8.289 8.053 0.236 RESID 30 (V): N 124.451 124.451 121.382 3.069 RESID 30 (V): HA 4.578 4.578 4.563 0.015 RESID 30 (V): CA 60.464 60.464 61.269 -0.805 RESID 30 (V): CB 34.413 34.413 34.095 0.318 RESID 30 (V): H 9.174 9.174 8.439 0.735 RESID 31 (R): N 128.251 128.251 128.053 0.198 RESID 31 (R): HA 4.637 4.637 4.415 0.222 RESID 31 (R): CA 55.501 55.501 55.845 -0.344 RESID 31 (R): CB 31.826 31.826 30.673 1.153 RESID 31 (R): H 8.765 8.765 8.450 0.315 RESID 32 (I): N 127.573 127.573 124.375 3.198 RESID 32 (I): HA 4.660 4.660 4.770 -0.110 RESID 32 (I): CA 59.568 59.568 59.645 -0.077 RESID 32 (I): CB 41.055 41.055 40.819 0.236 RESID 32 (I): H 8.949 8.949 8.342 0.607 RESID 33 (G): N 112.581 112.581 113.770 -1.189 RESID 33 (G): CA 44.594 44.594 43.351 1.243 RESID 33 (G): H 9.127 9.127 8.800 0.327 RESID 34 (I): N 124.726 124.726 120.755 3.971 RESID 34 (I): HA 4.830 4.830 4.724 0.106 RESID 34 (I): CA 60.950 60.950 60.169 0.781 RESID 34 (I): CB 41.304 41.304 42.278 -0.974 RESID 34 (I): H 9.599 9.599 8.343 1.256 RESID 35 (N): N 129.529 129.529 124.196 5.333 RESID 35 (N): HA 5.095 5.095 4.969 0.126 RESID 35 (N): CA 52.000 52.000 52.462 -0.461 RESID 35 (N): CB 40.148 40.148 40.363 -0.215 RESID 35 (N): H 9.035 9.035 8.791 0.244 RESID 36 (A): N 125.575 125.575 127.773 -2.198 RESID 36 (A): HA 5.060 5.060 5.225 -0.165 RESID 36 (A): CA 49.316 49.316 49.360 -0.044 RESID 36 (A): CB 19.898 19.898 21.026 -1.127 RESID 36 (A): H 8.231 8.231 8.122 0.109 RESID 37 (P): HA 4.412 4.412 4.534 -0.122 RESID 37 (P): CA 62.900 62.900 62.122 0.778 RESID 37 (P): CB 32.325 32.325 32.752 -0.427 RESID 38 (K): N 121.064 121.064 121.709 -0.645 RESID 38 (K): HA 3.793 3.793 4.085 -0.292 RESID 38 (K): CA 58.798 58.798 57.769 1.029 RESID 38 (K): CB 31.843 31.843 31.751 0.092 RESID 38 (K): H 8.555 8.555 8.556 -0.001 RESID 39 (D): N 113.867 113.867 117.887 -4.020 RESID 39 (D): HA 4.354 4.354 4.494 -0.140 RESID 39 (D): CA 53.955 53.955 55.442 -1.487 RESID 39 (D): CB 39.712 39.712 41.176 -1.464 RESID 39 (D): H 8.159 8.159 8.283 -0.124 RESID 40 (V): N 122.635 122.635 114.835 7.800 RESID 40 (V): HA 3.970 3.970 4.494 -0.524 RESID 40 (V): CA 61.806 61.806 59.500 2.306 RESID 40 (V): CB 31.972 31.972 34.960 -2.988 RESID 40 (V): H 8.050 8.050 7.597 0.453 RESID 41 (A): N 133.705 133.705 124.145 9.560 RESID 41 (A): HA 4.455 4.455 4.625 -0.170 RESID 41 (A): CA 52.144 52.144 51.037 1.107 RESID 41 (A): CB 18.921 18.921 20.238 -1.317 RESID 41 (A): H 8.917 8.917 8.218 0.699 RESID 42 (V): N 125.251 125.251 120.515 4.736 RESID 42 (V): HA 4.399 4.399 4.244 0.155 RESID 42 (V): CA 60.587 60.587 61.504 -0.917 RESID 42 (V): CB 33.572 33.572 33.166 0.406 RESID 42 (V): H 7.870 7.870 7.868 0.002 RESID 43 (H): N 118.702 118.702 124.350 -5.648 RESID 43 (H): HA 5.549 5.549 4.862 0.687 RESID 43 (H): CA 53.743 53.743 55.279 -1.536 RESID 43 (H): CB 37.784 37.784 31.952 5.832 RESID 43 (H): H 8.605 8.605 8.283 0.322 RESID 44 (R): N 121.777 121.777 121.510 0.267 RESID 44 (R): HA 3.959 3.959 4.338 -0.379 RESID 44 (R): CA 58.185 58.185 56.089 2.096 RESID 44 (R): H 8.395 8.395 8.708 -0.313 RESID 45 (E): N 125.983 125.983 122.797 3.186 RESID 45 (E): HA 4.409 4.409 4.148 0.261 RESID 45 (E): CA 59.887 59.887 59.717 0.170 RESID 45 (E): CB 29.944 29.944 29.856 0.088 RESID 45 (E): H 7.926 7.926 8.998 -1.072 RESID 46 (E): N 118.177 118.177 116.817 1.360 RESID 46 (E): HA 4.251 4.251 4.250 0.001 RESID 46 (E): CA 58.573 58.573 57.869 0.704 RESID 46 (E): CB 26.850 26.850 29.310 -2.460 RESID 46 (E): H 10.750 10.750 8.671 2.079 RESID 47 (I): N 122.609 122.609 119.817 2.792 RESID 47 (I): HA 3.740 3.740 4.112 -0.372 RESID 47 (I): CA 60.549 60.549 60.994 -0.445 RESID 47 (I): CB 34.717 34.717 38.439 -3.722 RESID 47 (I): H 7.166 7.166 7.700 -0.534 RESID 48 (Y): N 122.090 122.090 121.580 0.510 RESID 48 (Y): HA 3.612 3.612 3.908 -0.296 RESID 48 (Y): CA 62.310 62.310 60.776 1.534 RESID 48 (Y): CB 39.047 39.047 37.962 1.085 RESID 48 (Y): H 8.113 8.113 8.855 -0.742 RESID 49 (Q): N 114.980 114.980 116.425 -1.445 RESID 49 (Q): HA 3.844 3.844 3.649 0.195 RESID 49 (Q): CA 58.565 58.565 57.712 0.853 RESID 49 (Q): CB 28.103 28.103 28.442 -0.339 RESID 49 (Q): H 8.573 8.573 7.953 0.620 RESID 50 (R): N 120.374 120.374 120.044 0.330 RESID 50 (R): HA 3.964 3.964 4.163 -0.199 RESID 50 (R): CA 59.153 59.153 58.454 0.699 RESID 50 (R): CB 30.409 30.409 30.630 -0.221 RESID 50 (R): H 7.176 7.176 7.546 -0.370 RESID 51 (I): N 120.770 120.770 118.933 1.837 RESID 51 (I): HA 3.568 3.568 3.804 -0.236 RESID 51 (I): CA 64.674 64.674 63.827 0.847 RESID 51 (I): CB 38.079 38.079 37.737 0.342 RESID 51 (I): H 7.993 7.993 7.597 0.396 RESID 52 (Q): N 118.553 118.553 116.549 2.004 RESID 52 (Q): HA 3.787 3.787 4.293 -0.506 RESID 52 (Q): CA 57.453 57.453 55.613 1.840 RESID 52 (Q): CB 28.040 28.040 28.843 -0.803 RESID 52 (Q): H 7.927 7.927 7.526 0.401 RESID 53 (A): N 120.448 120.448 120.130 0.318 RESID 53 (A): HA 4.159 4.159 4.635 -0.476 RESID 53 (A): CA 53.176 53.176 52.084 1.092 RESID 53 (A): CB 18.419 18.419 21.053 -2.635 RESID 53 (A): H 7.600 7.600 7.853 -0.253 RESID 54 (G): N 105.491 105.491 106.726 -1.235 RESID 54 (G): CA 45.517 45.517 45.557 -0.041 RESID 54 (G): H 7.671 7.671 7.864 -0.193 RESID 55 (L): N 120.780 120.780 119.909 0.871 RESID 55 (L): HA 4.312 4.312 4.833 -0.521 RESID 55 (L): CA 54.840 54.840 54.461 0.379 RESID 55 (L): CB 42.133 42.133 43.934 -1.801 RESID 55 (L): H 7.640 7.640 8.346 -0.706 RESID 56 (T): N 113.308 113.308 115.198 -1.890 RESID 56 (T): HA 4.271 4.271 4.423 -0.152 RESID 56 (T): CA 61.302 61.302 63.292 -1.990 RESID 56 (T): CB 69.901 69.901 69.386 0.515 RESID 56 (T): H 7.788 7.788 8.163 -0.375 RESID 57 (A): N 127.382 127.382 123.667 3.715 RESID 57 (A): HA 4.508 4.508 4.657 -0.149 RESID 57 (A): CA 50.519 50.519 51.066 -0.547 RESID 57 (A): CB 18.234 18.234 18.816 -0.582 RESID 57 (A): H 8.072 8.072 7.722 0.350 RESID 58 (P): HA 4.315 4.315 4.411 -0.096 RESID 58 (P): CA 63.349 63.349 62.684 0.665 RESID 58 (P): CB 31.892 31.892 32.294 -0.402 N HA C CA CB H RESID 3 (I): 6.391 0.730 ----- -1.218 -0.777 2.096 RESID 4 (L): -3.289 0.225 ----- -1.256 1.538 0.523 RESID 5 (T): 1.500 0.985 ----- -1.215 0.309 1.171 RESID 6 (R): 0.514 0.553 ----- -0.371 6.373 0.879 RESID 7 (K): -1.974 0.708 ----- -1.432 0.572 0.839 RESID 8 (V): -2.191 -0.661 ----- 3.244 0.211 -0.580 RESID 9 (G): 0.780 ----- ----- -0.386 ----- 0.278 RESID 10 (E): -0.898 -0.022 ----- 1.703 0.711 0.432 RESID 11 (S): -0.643 0.638 ----- 0.634 0.444 0.294 RESID 12 (I): 4.601 -0.122 ----- -0.278 -0.269 0.457 RESID 13 (N): 5.853 -0.063 ----- 0.850 -0.342 0.888 RESID 14 (I): 2.600 0.005 ----- -0.073 -3.047 0.036 RESID 15 (G): 2.050 ----- ----- -0.214 ----- 0.525 RESID 16 (D): -0.215 0.250 ----- 1.077 0.967 0.414 RESID 17 (D): -4.412 -0.120 ----- 0.130 -1.409 0.197 RESID 18 (I): -1.329 0.186 ----- -0.046 -2.555 -0.513 RESID 19 (T): 2.398 0.117 ----- -0.465 -0.709 0.358 RESID 20 (I): 1.380 -0.105 ----- -0.404 -1.635 -0.164 RESID 21 (T): 4.362 -0.115 ----- 0.094 -0.296 0.472 RESID 22 (I): -0.788 -0.436 ----- 0.680 -4.233 -0.386 RESID 23 (L): 1.167 0.255 ----- -0.799 0.804 0.554 RESID 24 (G): 0.716 ----- ----- 1.060 ----- 0.019 RESID 25 (V): 4.780 -0.351 ----- 2.839 -0.551 0.203 RESID 26 (S): 3.213 -0.116 ----- -1.525 -0.096 0.245 RESID 27 (G): 0.687 ----- ----- 0.683 ----- 0.223 RESID 28 (Q): 1.485 -0.208 ----- 0.015 -0.587 0.351 RESID 29 (Q): -3.483 0.168 ----- -1.098 1.237 0.236 RESID 30 (V): 3.069 0.015 ----- -0.805 0.318 0.735 RESID 31 (R): 0.198 0.222 ----- -0.344 1.153 0.315 RESID 32 (I): 3.198 -0.110 ----- -0.077 0.236 0.607 RESID 33 (G): -1.189 ----- ----- 1.243 ----- 0.327 RESID 34 (I): 3.971 0.106 ----- 0.781 -0.974 1.256 RESID 35 (N): 5.333 0.126 ----- -0.461 -0.215 0.244 RESID 36 (A): -2.198 -0.165 ----- -0.044 -1.127 0.109 RESID 37 (P): ----- -0.122 ----- 0.778 -0.427 ----- RESID 38 (K): -0.645 -0.292 ----- 1.029 0.092 -0.001 RESID 39 (D): -4.020 -0.140 ----- -1.487 -1.464 -0.124 RESID 40 (V): 7.800 -0.524 ----- 2.306 -2.988 0.453 RESID 41 (A): 9.560 -0.170 ----- 1.107 -1.317 0.699 RESID 42 (V): 4.736 0.155 ----- -0.917 0.406 0.002 RESID 43 (H): -5.648 0.687 ----- -1.536 5.832 0.322 RESID 44 (R): 0.267 -0.379 ----- 2.096 ----- -0.313 RESID 45 (E): 3.186 0.261 ----- 0.170 0.088 -1.072 RESID 46 (E): 1.360 0.001 ----- 0.704 -2.460 2.079 RESID 47 (I): 2.792 -0.372 ----- -0.445 -3.722 -0.534 RESID 48 (Y): 0.510 -0.296 ----- 1.534 1.085 -0.742 RESID 49 (Q): -1.445 0.195 ----- 0.853 -0.339 0.620 RESID 50 (R): 0.330 -0.199 ----- 0.699 -0.221 -0.370 RESID 51 (I): 1.837 -0.236 ----- 0.847 0.342 0.396 RESID 52 (Q): 2.004 -0.506 ----- 1.840 -0.803 0.401 RESID 53 (A): 0.318 -0.476 ----- 1.092 -2.635 -0.253 RESID 54 (G): -1.235 ----- ----- -0.041 ----- -0.193 RESID 55 (L): 0.871 -0.521 ----- 0.379 -1.801 -0.706 RESID 56 (T): -1.890 -0.152 ----- -1.990 0.515 -0.375 RESID 57 (A): 3.715 -0.149 ----- -0.547 -0.582 0.350 RESID 58 (P): ----- -0.096 ----- 0.665 -0.402 ----- DATA CS_STAT_INFO N RMS: 3.263 ppm Count: 55 Average Difference: -1.062 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 63 Average Difference: -0.008 +/- 0.364 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: 1.136 ppm Count: 57 Average Difference: -0.191 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.856 ppm Count: 50 Average Difference: 0.312 +/- 1.848 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 55 Average Difference: -0.257 +/- 0.596 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.110 -3.699 RESID 2 (L): HA 4.434 4.434 4.818 -0.384 RESID 2 (L): CA 54.276 54.276 55.093 -0.816 RESID 2 (L): CB 42.199 42.199 42.977 -0.778 RESID 2 (L): H 8.389 8.389 8.549 -0.160 RESID 3 (I): N 130.539 130.539 124.090 6.449 RESID 3 (I): HA 4.927 4.927 4.212 0.715 RESID 3 (I): CA 60.154 60.154 61.300 -1.146 RESID 3 (I): CB 37.834 37.834 38.623 -0.790 RESID 3 (I): H 10.459 10.459 8.360 2.099 RESID 4 (L): N 123.187 123.187 125.420 -2.233 RESID 4 (L): HA 4.860 4.860 4.730 0.130 RESID 4 (L): CA 52.454 52.454 53.679 -1.225 RESID 4 (L): CB 46.599 46.599 45.020 1.579 RESID 4 (L): H 8.600 8.600 8.214 0.386 RESID 5 (T): N 116.018 116.018 114.308 1.710 RESID 5 (T): HA 5.507 5.507 4.632 0.875 RESID 5 (T): CA 60.401 60.401 61.548 -1.147 RESID 5 (T): CB 69.984 69.984 69.815 0.169 RESID 5 (T): H 9.416 9.416 8.184 1.232 RESID 6 (R): N 123.849 123.849 123.274 0.575 RESID 6 (R): HA 5.013 5.013 4.442 0.571 RESID 6 (R): CA 55.534 55.534 55.638 -0.103 RESID 6 (R): CB 38.783 38.783 32.393 6.390 RESID 6 (R): H 9.336 9.336 8.411 0.925 RESID 7 (K): N 123.068 123.068 125.440 -2.372 RESID 7 (K): HA 5.099 5.099 4.502 0.597 RESID 7 (K): CA 54.070 54.070 55.468 -1.398 RESID 7 (K): CB 34.344 34.344 34.226 0.118 RESID 7 (K): H 9.381 9.381 8.568 0.813 RESID 8 (V): N 118.072 118.072 120.057 -1.985 RESID 8 (V): HA 3.304 3.304 3.957 -0.653 RESID 8 (V): CA 65.828 65.828 62.680 3.148 RESID 8 (V): CB 31.572 31.572 31.713 -0.141 RESID 8 (V): H 7.682 7.682 8.201 -0.519 RESID 9 (G): N 115.704 115.704 114.216 1.488 RESID 9 (G): CA 44.535 44.535 44.910 -0.375 RESID 9 (G): H 9.252 9.252 9.117 0.135 RESID 10 (E): N 119.256 119.256 119.805 -0.549 RESID 10 (E): HA 4.887 4.887 4.801 0.086 RESID 10 (E): CA 55.758 55.758 54.375 1.383 RESID 10 (E): CB 32.851 32.851 32.324 0.527 RESID 10 (E): H 8.332 8.332 7.850 0.482 RESID 11 (S): N 112.505 112.505 113.355 -0.850 RESID 11 (S): HA 5.879 5.879 5.250 0.629 RESID 11 (S): CA 57.963 57.963 57.044 0.919 RESID 11 (S): CB 66.878 66.878 66.420 0.458 RESID 11 (S): H 8.661 8.661 8.334 0.327 RESID 12 (I): N 124.635 124.635 119.063 5.572 RESID 12 (I): HA 4.370 4.370 4.534 -0.164 RESID 12 (I): CA 59.939 59.939 60.202 -0.263 RESID 12 (I): CB 42.722 42.722 42.962 -0.240 RESID 12 (I): H 9.320 9.320 8.772 0.548 RESID 13 (N): N 126.113 126.113 120.909 5.204 RESID 13 (N): HA 4.989 4.989 5.061 -0.072 RESID 13 (N): CA 53.427 53.427 51.984 1.443 RESID 13 (N): CB 41.434 41.434 41.420 0.013 RESID 13 (N): H 9.349 9.349 8.394 0.955 RESID 14 (I): N 123.849 123.849 122.150 1.699 RESID 14 (I): HA 4.459 4.459 4.402 0.057 RESID 14 (I): CA 60.566 60.566 60.806 -0.240 RESID 14 (I): CB 38.528 38.528 41.678 -3.150 RESID 14 (I): H 8.417 8.417 8.475 -0.058 RESID 15 (G): N 115.401 115.401 113.464 1.937 RESID 15 (G): CA 45.936 45.936 46.194 -0.258 RESID 15 (G): H 9.100 9.100 8.563 0.537 RESID 16 (D): N 120.669 120.669 120.185 0.484 RESID 16 (D): HA 4.936 4.936 4.652 0.284 RESID 16 (D): CA 55.199 55.199 54.072 1.127 RESID 16 (D): CB 42.386 42.386 41.739 0.647 RESID 16 (D): H 8.754 8.754 8.377 0.377 RESID 17 (D): N 115.502 115.502 119.850 -4.348 RESID 17 (D): HA 4.737 4.737 4.857 -0.120 RESID 17 (D): CA 54.077 54.077 53.971 0.106 RESID 17 (D): CB 42.504 42.504 43.969 -1.466 RESID 17 (D): H 8.143 8.143 7.912 0.231 RESID 18 (I): N 118.662 118.662 120.030 -1.368 RESID 18 (I): HA 5.221 5.221 5.037 0.184 RESID 18 (I): CA 60.005 60.005 60.068 -0.063 RESID 18 (I): CB 39.650 39.650 42.227 -2.576 RESID 18 (I): H 7.177 7.177 7.725 -0.548 RESID 19 (T): N 122.983 122.983 120.368 2.615 RESID 19 (T): HA 5.119 5.119 4.964 0.155 RESID 19 (T): CA 60.918 60.918 61.336 -0.418 RESID 19 (T): CB 71.715 71.715 72.457 -0.742 RESID 19 (T): H 8.953 8.953 8.651 0.302 RESID 20 (I): N 123.406 123.406 121.901 1.505 RESID 20 (I): HA 4.925 4.925 4.930 -0.005 RESID 20 (I): CA 58.854 58.854 59.121 -0.267 RESID 20 (I): CB 40.376 40.376 41.997 -1.621 RESID 20 (I): H 8.934 8.934 9.152 -0.218 RESID 21 (T): N 123.706 123.706 120.515 3.191 RESID 21 (T): HA 4.843 4.843 4.907 -0.064 RESID 21 (T): CA 61.530 61.530 61.720 -0.190 RESID 21 (T): CB 71.954 71.954 71.686 0.268 RESID 21 (T): H 9.413 9.413 8.894 0.519 RESID 22 (I): N 125.648 125.648 129.321 -3.673 RESID 22 (I): HA 4.110 4.110 4.290 -0.180 RESID 22 (I): CA 59.087 59.087 59.011 0.076 RESID 22 (I): CB 33.926 33.926 37.496 -3.570 RESID 22 (I): H 8.081 8.081 8.442 -0.361 RESID 23 (L): N 129.374 129.374 128.749 0.625 RESID 23 (L): HA 4.529 4.529 4.246 0.283 RESID 23 (L): CA 55.574 55.574 56.308 -0.734 RESID 23 (L): CB 42.685 42.685 41.926 0.759 RESID 23 (L): H 8.819 8.819 8.208 0.611 RESID 24 (G): N 104.611 104.611 103.848 0.763 RESID 24 (G): CA 45.905 45.905 44.878 1.027 RESID 24 (G): H 7.537 7.537 7.520 0.017 RESID 25 (V): N 120.900 120.900 115.729 5.171 RESID 25 (V): HA 4.654 4.654 4.989 -0.335 RESID 25 (V): CA 61.477 61.477 59.067 2.410 RESID 25 (V): CB 35.740 35.740 36.132 -0.392 RESID 25 (V): H 8.454 8.454 8.283 0.171 RESID 26 (S): N 121.619 121.619 118.371 3.248 RESID 26 (S): HA 4.676 4.676 4.610 0.066 RESID 26 (S): CA 56.360 56.360 58.201 -1.841 RESID 26 (S): CB 63.802 63.802 64.045 -0.243 RESID 26 (S): H 8.571 8.571 8.535 0.036 RESID 27 (G): N 118.284 118.284 115.812 2.472 RESID 27 (G): CA 47.415 47.415 46.352 1.063 RESID 27 (G): H 9.023 9.023 8.623 0.400 RESID 28 (Q): N 124.398 124.398 123.925 0.473 RESID 28 (Q): HA 4.290 4.290 4.514 -0.224 RESID 28 (Q): CA 55.212 55.212 55.381 -0.169 RESID 28 (Q): CB 29.553 29.553 29.452 0.101 RESID 28 (Q): H 8.776 8.776 8.585 0.191 RESID 29 (Q): N 117.501 117.501 120.156 -2.655 RESID 29 (Q): HA 4.630 4.630 4.341 0.289 RESID 29 (Q): CA 55.294 55.294 55.878 -0.584 RESID 29 (Q): CB 31.682 31.682 30.064 1.618 RESID 29 (Q): H 8.289 8.289 7.619 0.670 RESID 30 (V): N 124.451 124.451 120.403 4.048 RESID 30 (V): HA 4.578 4.578 4.481 0.097 RESID 30 (V): CA 60.464 60.464 61.579 -1.115 RESID 30 (V): CB 34.413 34.413 34.186 0.227 RESID 30 (V): H 9.174 9.174 8.351 0.823 RESID 31 (R): N 128.251 128.251 127.859 0.392 RESID 31 (R): HA 4.637 4.637 4.454 0.183 RESID 31 (R): CA 55.501 55.501 55.657 -0.156 RESID 31 (R): CB 31.826 31.826 30.862 0.964 RESID 31 (R): H 8.765 8.765 8.454 0.310 RESID 32 (I): N 127.573 127.573 124.557 3.016 RESID 32 (I): HA 4.660 4.660 4.656 0.004 RESID 32 (I): CA 59.568 59.568 59.941 -0.373 RESID 32 (I): CB 41.055 41.055 40.166 0.888 RESID 32 (I): H 8.949 8.949 8.488 0.461 RESID 33 (G): N 112.581 112.581 115.045 -2.464 RESID 33 (G): CA 44.594 44.594 43.330 1.264 RESID 33 (G): H 9.127 9.127 9.059 0.068 RESID 34 (I): N 124.726 124.726 120.777 3.949 RESID 34 (I): HA 4.830 4.830 4.687 0.143 RESID 34 (I): CA 60.950 60.950 60.172 0.778 RESID 34 (I): CB 41.304 41.304 42.267 -0.963 RESID 34 (I): H 9.599 9.599 8.301 1.298 RESID 35 (N): N 129.529 129.529 124.057 5.472 RESID 35 (N): HA 5.095 5.095 4.976 0.119 RESID 35 (N): CA 52.000 52.000 52.396 -0.396 RESID 35 (N): CB 40.148 40.148 40.317 -0.169 RESID 35 (N): H 9.035 9.035 8.827 0.208 RESID 36 (A): N 125.575 125.575 127.470 -1.895 RESID 36 (A): HA 5.060 5.060 5.208 -0.148 RESID 36 (A): CA 49.316 49.316 49.406 -0.090 RESID 36 (A): CB 19.898 19.898 21.054 -1.156 RESID 36 (A): H 8.231 8.231 8.123 0.108 RESID 37 (P): HA 4.412 4.412 4.528 -0.116 RESID 37 (P): CA 62.900 62.900 62.116 0.784 RESID 37 (P): CB 32.325 32.325 32.897 -0.571 RESID 38 (K): N 121.064 121.064 121.595 -0.531 RESID 38 (K): HA 3.793 3.793 4.054 -0.261 RESID 38 (K): CA 58.798 58.798 57.685 1.113 RESID 38 (K): CB 31.843 31.843 31.703 0.140 RESID 38 (K): H 8.555 8.555 8.461 0.094 RESID 39 (D): N 113.867 113.867 118.558 -4.691 RESID 39 (D): HA 4.354 4.354 4.500 -0.146 RESID 39 (D): CA 53.955 53.955 54.727 -0.772 RESID 39 (D): CB 39.712 39.712 41.126 -1.414 RESID 39 (D): H 8.159 8.159 8.215 -0.056 RESID 40 (V): N 122.635 122.635 114.366 8.269 RESID 40 (V): HA 3.970 3.970 4.470 -0.500 RESID 40 (V): CA 61.806 61.806 59.792 2.014 RESID 40 (V): CB 31.972 31.972 35.548 -3.576 RESID 40 (V): H 8.050 8.050 7.454 0.596 RESID 41 (A): N 133.705 133.705 125.537 8.168 RESID 41 (A): HA 4.455 4.455 4.852 -0.397 RESID 41 (A): CA 52.144 52.144 51.197 0.947 RESID 41 (A): CB 18.921 18.921 19.919 -0.998 RESID 41 (A): H 8.917 8.917 8.298 0.619 RESID 42 (V): N 125.251 125.251 120.216 5.035 RESID 42 (V): HA 4.399 4.399 4.242 0.157 RESID 42 (V): CA 60.587 60.587 61.655 -1.068 RESID 42 (V): CB 33.572 33.572 33.280 0.292 RESID 42 (V): H 7.870 7.870 7.852 0.018 RESID 43 (H): N 118.702 118.702 123.872 -5.170 RESID 43 (H): HA 5.549 5.549 4.941 0.608 RESID 43 (H): CA 53.743 53.743 55.331 -1.588 RESID 43 (H): CB 37.784 37.784 31.762 6.022 RESID 43 (H): H 8.605 8.605 8.257 0.348 RESID 44 (R): N 121.777 121.777 121.438 0.339 RESID 44 (R): HA 3.959 3.959 4.382 -0.423 RESID 44 (R): CA 58.185 58.185 55.965 2.220 RESID 44 (R): H 8.395 8.395 8.698 -0.303 RESID 45 (E): N 125.983 125.983 122.236 3.747 RESID 45 (E): HA 4.409 4.409 4.154 0.255 RESID 45 (E): CA 59.887 59.887 59.589 0.298 RESID 45 (E): CB 29.944 29.944 29.811 0.133 RESID 45 (E): H 7.926 7.926 8.974 -1.048 RESID 46 (E): N 118.177 118.177 115.415 2.762 RESID 46 (E): HA 4.251 4.251 4.271 -0.020 RESID 46 (E): CA 58.573 58.573 58.073 0.500 RESID 46 (E): CB 26.850 26.850 29.166 -2.316 RESID 46 (E): H 10.750 10.750 8.601 2.149 RESID 47 (I): N 122.609 122.609 118.732 3.877 RESID 47 (I): HA 3.740 3.740 4.222 -0.482 RESID 47 (I): CA 60.549 60.549 60.587 -0.038 RESID 47 (I): CB 34.717 34.717 39.175 -4.458 RESID 47 (I): H 7.166 7.166 7.653 -0.487 RESID 48 (Y): N 122.090 122.090 122.594 -0.504 RESID 48 (Y): HA 3.612 3.612 3.968 -0.356 RESID 48 (Y): CA 62.310 62.310 61.244 1.066 RESID 48 (Y): CB 39.047 39.047 38.032 1.015 RESID 48 (Y): H 8.113 8.113 8.846 -0.733 RESID 49 (Q): N 114.980 114.980 116.601 -1.621 RESID 49 (Q): HA 3.844 3.844 3.726 0.118 RESID 49 (Q): CA 58.565 58.565 57.817 0.748 RESID 49 (Q): CB 28.103 28.103 28.501 -0.398 RESID 49 (Q): H 8.573 8.573 8.049 0.524 RESID 50 (R): N 120.374 120.374 119.974 0.400 RESID 50 (R): HA 3.964 3.964 4.169 -0.205 RESID 50 (R): CA 59.153 59.153 58.560 0.592 RESID 50 (R): CB 30.409 30.409 30.771 -0.362 RESID 50 (R): H 7.176 7.176 7.658 -0.482 RESID 51 (I): N 120.770 120.770 119.303 1.467 RESID 51 (I): HA 3.568 3.568 3.749 -0.181 RESID 51 (I): CA 64.674 64.674 63.927 0.747 RESID 51 (I): CB 38.079 38.079 37.557 0.522 RESID 51 (I): H 7.993 7.993 7.496 0.497 RESID 52 (Q): N 118.553 118.553 116.451 2.102 RESID 52 (Q): HA 3.787 3.787 4.271 -0.484 RESID 52 (Q): CA 57.453 57.453 55.715 1.738 RESID 52 (Q): CB 28.040 28.040 28.580 -0.540 RESID 52 (Q): H 7.927 7.927 7.473 0.454 RESID 53 (A): N 120.448 120.448 120.913 -0.465 RESID 53 (A): HA 4.159 4.159 4.607 -0.448 RESID 53 (A): CA 53.176 53.176 52.063 1.113 RESID 53 (A): CB 18.419 18.419 21.051 -2.632 RESID 53 (A): H 7.600 7.600 7.633 -0.033 RESID 54 (G): N 105.491 105.491 107.846 -2.355 RESID 54 (G): CA 45.517 45.517 45.370 0.147 RESID 54 (G): H 7.671 7.671 8.369 -0.698 RESID 55 (L): N 120.780 120.780 117.512 3.268 RESID 55 (L): HA 4.312 4.312 4.872 -0.560 RESID 55 (L): CA 54.840 54.840 54.584 0.256 RESID 55 (L): CB 42.133 42.133 43.137 -1.004 RESID 55 (L): H 7.640 7.640 8.016 -0.376 RESID 56 (T): N 113.308 113.308 112.342 0.966 RESID 56 (T): HA 4.271 4.271 4.485 -0.214 RESID 56 (T): CA 61.302 61.302 62.131 -0.829 RESID 56 (T): CB 69.901 69.901 69.471 0.430 RESID 56 (T): H 7.788 7.788 8.165 -0.377 RESID 57 (A): N 127.382 127.382 124.489 2.893 RESID 57 (A): HA 4.508 4.508 4.336 0.172 RESID 57 (A): CA 50.519 50.519 52.870 -2.351 RESID 57 (A): CB 18.234 18.234 17.459 0.775 RESID 57 (A): H 8.072 8.072 8.069 0.003 RESID 58 (P): HA 4.315 4.315 4.368 -0.053 RESID 58 (P): CA 63.349 63.349 62.477 0.872 RESID 58 (P): CB 31.892 31.892 31.944 -0.052 N HA C CA CB H RESID 3 (I): 6.449 0.715 ----- -1.146 -0.790 2.099 RESID 4 (L): -2.233 0.130 ----- -1.225 1.579 0.386 RESID 5 (T): 1.710 0.875 ----- -1.147 0.169 1.232 RESID 6 (R): 0.575 0.571 ----- -0.103 6.390 0.925 RESID 7 (K): -2.372 0.597 ----- -1.398 0.118 0.813 RESID 8 (V): -1.985 -0.653 ----- 3.148 -0.141 -0.519 RESID 9 (G): 1.488 ----- ----- -0.375 ----- 0.135 RESID 10 (E): -0.549 0.086 ----- 1.383 0.527 0.482 RESID 11 (S): -0.850 0.629 ----- 0.919 0.458 0.327 RESID 12 (I): 5.572 -0.164 ----- -0.263 -0.240 0.548 RESID 13 (N): 5.204 -0.072 ----- 1.443 0.013 0.955 RESID 14 (I): 1.699 0.057 ----- -0.240 -3.150 -0.058 RESID 15 (G): 1.937 ----- ----- -0.258 ----- 0.537 RESID 16 (D): 0.484 0.284 ----- 1.127 0.647 0.377 RESID 17 (D): -4.348 -0.120 ----- 0.106 -1.466 0.231 RESID 18 (I): -1.368 0.184 ----- -0.063 -2.576 -0.548 RESID 19 (T): 2.615 0.155 ----- -0.418 -0.742 0.302 RESID 20 (I): 1.505 -0.005 ----- -0.267 -1.621 -0.218 RESID 21 (T): 3.191 -0.064 ----- -0.190 0.268 0.519 RESID 22 (I): -3.673 -0.180 ----- 0.076 -3.570 -0.361 RESID 23 (L): 0.625 0.283 ----- -0.734 0.759 0.611 RESID 24 (G): 0.763 ----- ----- 1.027 ----- 0.017 RESID 25 (V): 5.171 -0.335 ----- 2.410 -0.392 0.171 RESID 26 (S): 3.248 0.066 ----- -1.841 -0.243 0.036 RESID 27 (G): 2.472 ----- ----- 1.063 ----- 0.400 RESID 28 (Q): 0.473 -0.224 ----- -0.169 0.101 0.191 RESID 29 (Q): -2.655 0.289 ----- -0.584 1.618 0.670 RESID 30 (V): 4.048 0.097 ----- -1.115 0.227 0.823 RESID 31 (R): 0.392 0.183 ----- -0.156 0.964 0.310 RESID 32 (I): 3.016 0.004 ----- -0.373 0.888 0.461 RESID 33 (G): -2.464 ----- ----- 1.264 ----- 0.068 RESID 34 (I): 3.949 0.143 ----- 0.778 -0.963 1.298 RESID 35 (N): 5.472 0.119 ----- -0.396 -0.169 0.208 RESID 36 (A): -1.895 -0.148 ----- -0.090 -1.156 0.108 RESID 37 (P): ----- -0.116 ----- 0.784 -0.571 ----- RESID 38 (K): -0.531 -0.261 ----- 1.113 0.140 0.094 RESID 39 (D): -4.691 -0.146 ----- -0.772 -1.414 -0.056 RESID 40 (V): 8.269 -0.500 ----- 2.014 -3.576 0.596 RESID 41 (A): 8.168 -0.397 ----- 0.947 -0.998 0.619 RESID 42 (V): 5.035 0.157 ----- -1.068 0.292 0.018 RESID 43 (H): -5.170 0.608 ----- -1.588 6.022 0.348 RESID 44 (R): 0.339 -0.423 ----- 2.220 ----- -0.303 RESID 45 (E): 3.747 0.255 ----- 0.298 0.133 -1.048 RESID 46 (E): 2.762 -0.020 ----- 0.500 -2.316 2.149 RESID 47 (I): 3.877 -0.482 ----- -0.038 -4.458 -0.487 RESID 48 (Y): -0.504 -0.356 ----- 1.066 1.015 -0.733 RESID 49 (Q): -1.621 0.118 ----- 0.748 -0.398 0.524 RESID 50 (R): 0.400 -0.205 ----- 0.592 -0.362 -0.482 RESID 51 (I): 1.467 -0.181 ----- 0.747 0.522 0.497 RESID 52 (Q): 2.102 -0.484 ----- 1.738 -0.540 0.454 RESID 53 (A): -0.465 -0.448 ----- 1.113 -2.632 -0.033 RESID 54 (G): -2.355 ----- ----- 0.147 ----- -0.698 RESID 55 (L): 3.268 -0.560 ----- 0.256 -1.004 -0.376 RESID 56 (T): 0.966 -0.214 ----- -0.829 0.430 -0.377 RESID 57 (A): 2.893 0.172 ----- -2.351 0.775 0.003 RESID 58 (P): ----- -0.053 ----- 0.872 -0.052 ----- DATA CS_STAT_INFO N RMS: 3.328 ppm Count: 55 Average Difference: -1.126 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 63 Average Difference: -0.023 +/- 0.357 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: 1.106 ppm Count: 57 Average Difference: -0.173 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 1.877 ppm Count: 50 Average Difference: 0.245 +/- 1.879 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 55 Average Difference: -0.256 +/- 0.611 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.637 -3.226 RESID 2 (L): HA 4.434 4.434 4.809 -0.375 RESID 2 (L): CA 54.276 54.276 55.076 -0.800 RESID 2 (L): CB 42.199 42.199 42.958 -0.759 RESID 2 (L): H 8.389 8.389 8.540 -0.151 RESID 3 (I): N 130.539 130.539 124.163 6.376 RESID 3 (I): HA 4.927 4.927 4.176 0.751 RESID 3 (I): CA 60.154 60.154 61.448 -1.294 RESID 3 (I): CB 37.834 37.834 38.563 -0.729 RESID 3 (I): H 10.459 10.459 8.348 2.111 RESID 4 (L): N 123.187 123.187 126.834 -3.647 RESID 4 (L): HA 4.860 4.860 4.657 0.203 RESID 4 (L): CA 52.454 52.454 53.738 -1.284 RESID 4 (L): CB 46.599 46.599 44.987 1.612 RESID 4 (L): H 8.600 8.600 8.163 0.437 RESID 5 (T): N 116.018 116.018 115.488 0.530 RESID 5 (T): HA 5.507 5.507 4.639 0.868 RESID 5 (T): CA 60.401 60.401 61.544 -1.143 RESID 5 (T): CB 69.984 69.984 69.668 0.316 RESID 5 (T): H 9.416 9.416 8.222 1.194 RESID 6 (R): N 123.849 123.849 121.361 2.488 RESID 6 (R): HA 5.013 5.013 4.895 0.118 RESID 6 (R): CA 55.534 55.534 54.710 0.824 RESID 6 (R): CB 38.783 38.783 33.219 5.564 RESID 6 (R): H 9.336 9.336 8.271 1.065 RESID 7 (K): N 123.068 123.068 121.968 1.100 RESID 7 (K): HA 5.099 5.099 4.548 0.551 RESID 7 (K): CA 54.070 54.070 54.798 -0.728 RESID 7 (K): CB 34.344 34.344 34.510 -0.166 RESID 7 (K): H 9.381 9.381 8.991 0.390 RESID 8 (V): N 118.072 118.072 121.269 -3.197 RESID 8 (V): HA 3.304 3.304 3.994 -0.690 RESID 8 (V): CA 65.828 65.828 63.563 2.264 RESID 8 (V): CB 31.572 31.572 29.933 1.639 RESID 8 (V): H 7.682 7.682 8.379 -0.697 RESID 9 (G): N 115.704 115.704 116.459 -0.755 RESID 9 (G): CA 44.535 44.535 44.823 -0.288 RESID 9 (G): H 9.252 9.252 9.150 0.102 RESID 10 (E): N 119.256 119.256 120.784 -1.528 RESID 10 (E): HA 4.887 4.887 4.576 0.311 RESID 10 (E): CA 55.758 55.758 55.841 -0.083 RESID 10 (E): CB 32.851 32.851 30.952 1.899 RESID 10 (E): H 8.332 8.332 8.472 -0.140 RESID 11 (S): N 112.505 112.505 112.147 0.358 RESID 11 (S): HA 5.879 5.879 5.169 0.710 RESID 11 (S): CA 57.963 57.963 57.524 0.439 RESID 11 (S): CB 66.878 66.878 66.414 0.464 RESID 11 (S): H 8.661 8.661 8.400 0.261 RESID 12 (I): N 124.635 124.635 120.196 4.439 RESID 12 (I): HA 4.370 4.370 4.507 -0.137 RESID 12 (I): CA 59.939 59.939 60.337 -0.398 RESID 12 (I): CB 42.722 42.722 42.893 -0.171 RESID 12 (I): H 9.320 9.320 8.726 0.594 RESID 13 (N): N 126.113 126.113 120.027 6.086 RESID 13 (N): HA 4.989 4.989 5.050 -0.061 RESID 13 (N): CA 53.427 53.427 52.593 0.834 RESID 13 (N): CB 41.434 41.434 41.822 -0.388 RESID 13 (N): H 9.349 9.349 8.449 0.900 RESID 14 (I): N 123.849 123.849 121.232 2.617 RESID 14 (I): HA 4.459 4.459 4.458 0.001 RESID 14 (I): CA 60.566 60.566 60.628 -0.062 RESID 14 (I): CB 38.528 38.528 41.647 -3.119 RESID 14 (I): H 8.417 8.417 8.395 0.022 RESID 15 (G): N 115.401 115.401 113.141 2.260 RESID 15 (G): CA 45.936 45.936 46.033 -0.097 RESID 15 (G): H 9.100 9.100 8.617 0.483 RESID 16 (D): N 120.669 120.669 122.591 -1.922 RESID 16 (D): HA 4.936 4.936 4.733 0.203 RESID 16 (D): CA 55.199 55.199 54.278 0.921 RESID 16 (D): CB 42.386 42.386 41.467 0.919 RESID 16 (D): H 8.754 8.754 8.370 0.384 RESID 17 (D): N 115.502 115.502 119.803 -4.301 RESID 17 (D): HA 4.737 4.737 4.844 -0.107 RESID 17 (D): CA 54.077 54.077 54.048 0.029 RESID 17 (D): CB 42.504 42.504 43.811 -1.307 RESID 17 (D): H 8.143 8.143 8.015 0.128 RESID 18 (I): N 118.662 118.662 120.111 -1.449 RESID 18 (I): HA 5.221 5.221 5.032 0.189 RESID 18 (I): CA 60.005 60.005 60.069 -0.064 RESID 18 (I): CB 39.650 39.650 42.105 -2.455 RESID 18 (I): H 7.177 7.177 7.698 -0.521 RESID 19 (T): N 122.983 122.983 120.735 2.248 RESID 19 (T): HA 5.119 5.119 5.005 0.114 RESID 19 (T): CA 60.918 60.918 61.337 -0.419 RESID 19 (T): CB 71.715 71.715 72.399 -0.684 RESID 19 (T): H 8.953 8.953 8.719 0.234 RESID 20 (I): N 123.406 123.406 122.152 1.254 RESID 20 (I): HA 4.925 4.925 4.968 -0.043 RESID 20 (I): CA 58.854 58.854 59.094 -0.240 RESID 20 (I): CB 40.376 40.376 41.737 -1.361 RESID 20 (I): H 8.934 8.934 9.196 -0.262 RESID 21 (T): N 123.706 123.706 119.926 3.780 RESID 21 (T): HA 4.843 4.843 4.964 -0.121 RESID 21 (T): CA 61.530 61.530 61.784 -0.254 RESID 21 (T): CB 71.954 71.954 72.584 -0.630 RESID 21 (T): H 9.413 9.413 9.017 0.396 RESID 22 (I): N 125.648 125.648 126.795 -1.147 RESID 22 (I): HA 4.110 4.110 4.588 -0.478 RESID 22 (I): CA 59.087 59.087 58.099 0.988 RESID 22 (I): CB 33.926 33.926 37.873 -3.946 RESID 22 (I): H 8.081 8.081 8.564 -0.483 RESID 23 (L): N 129.374 129.374 127.774 1.600 RESID 23 (L): HA 4.529 4.529 4.192 0.337 RESID 23 (L): CA 55.574 55.574 56.377 -0.803 RESID 23 (L): CB 42.685 42.685 42.046 0.639 RESID 23 (L): H 8.819 8.819 8.380 0.439 RESID 24 (G): N 104.611 104.611 103.649 0.962 RESID 24 (G): CA 45.905 45.905 44.771 1.134 RESID 24 (G): H 7.537 7.537 7.573 -0.036 RESID 25 (V): N 120.900 120.900 116.379 4.521 RESID 25 (V): HA 4.654 4.654 4.869 -0.215 RESID 25 (V): CA 61.477 61.477 58.482 2.995 RESID 25 (V): CB 35.740 35.740 35.550 0.190 RESID 25 (V): H 8.454 8.454 8.321 0.133 RESID 26 (S): N 121.619 121.619 116.061 5.558 RESID 26 (S): HA 4.676 4.676 4.620 0.056 RESID 26 (S): CA 56.360 56.360 57.598 -1.238 RESID 26 (S): CB 63.802 63.802 64.097 -0.295 RESID 26 (S): H 8.571 8.571 8.513 0.058 RESID 27 (G): N 118.284 118.284 116.138 2.146 RESID 27 (G): CA 47.415 47.415 46.458 0.957 RESID 27 (G): H 9.023 9.023 8.689 0.334 RESID 28 (Q): N 124.398 124.398 123.924 0.474 RESID 28 (Q): HA 4.290 4.290 4.495 -0.205 RESID 28 (Q): CA 55.212 55.212 55.424 -0.212 RESID 28 (Q): CB 29.553 29.553 29.370 0.183 RESID 28 (Q): H 8.776 8.776 8.583 0.193 RESID 29 (Q): N 117.501 117.501 119.776 -2.275 RESID 29 (Q): HA 4.630 4.630 4.350 0.280 RESID 29 (Q): CA 55.294 55.294 55.711 -0.417 RESID 29 (Q): CB 31.682 31.682 30.213 1.469 RESID 29 (Q): H 8.289 8.289 7.622 0.667 RESID 30 (V): N 124.451 124.451 120.634 3.817 RESID 30 (V): HA 4.578 4.578 4.516 0.062 RESID 30 (V): CA 60.464 60.464 60.962 -0.497 RESID 30 (V): CB 34.413 34.413 34.222 0.191 RESID 30 (V): H 9.174 9.174 8.347 0.827 RESID 31 (R): N 128.251 128.251 127.960 0.291 RESID 31 (R): HA 4.637 4.637 4.408 0.229 RESID 31 (R): CA 55.501 55.501 55.915 -0.414 RESID 31 (R): CB 31.826 31.826 30.717 1.109 RESID 31 (R): H 8.765 8.765 8.409 0.356 RESID 32 (I): N 127.573 127.573 123.491 4.082 RESID 32 (I): HA 4.660 4.660 4.778 -0.118 RESID 32 (I): CA 59.568 59.568 59.650 -0.082 RESID 32 (I): CB 41.055 41.055 41.131 -0.076 RESID 32 (I): H 8.949 8.949 8.431 0.518 RESID 33 (G): N 112.581 112.581 112.935 -0.354 RESID 33 (G): CA 44.594 44.594 43.712 0.882 RESID 33 (G): H 9.127 9.127 9.026 0.101 RESID 34 (I): N 124.726 124.726 120.441 4.285 RESID 34 (I): HA 4.830 4.830 4.728 0.102 RESID 34 (I): CA 60.950 60.950 60.207 0.743 RESID 34 (I): CB 41.304 41.304 42.556 -1.252 RESID 34 (I): H 9.599 9.599 8.164 1.435 RESID 35 (N): N 129.529 129.529 124.021 5.508 RESID 35 (N): HA 5.095 5.095 4.983 0.112 RESID 35 (N): CA 52.000 52.000 52.381 -0.381 RESID 35 (N): CB 40.148 40.148 40.401 -0.253 RESID 35 (N): H 9.035 9.035 8.869 0.166 RESID 36 (A): N 125.575 125.575 127.557 -1.982 RESID 36 (A): HA 5.060 5.060 5.189 -0.129 RESID 36 (A): CA 49.316 49.316 49.440 -0.124 RESID 36 (A): CB 19.898 19.898 21.063 -1.165 RESID 36 (A): H 8.231 8.231 8.134 0.097 RESID 37 (P): HA 4.412 4.412 4.533 -0.121 RESID 37 (P): CA 62.900 62.900 62.136 0.764 RESID 37 (P): CB 32.325 32.325 32.882 -0.556 RESID 38 (K): N 121.064 121.064 121.813 -0.749 RESID 38 (K): HA 3.793 3.793 4.040 -0.247 RESID 38 (K): CA 58.798 58.798 57.755 1.043 RESID 38 (K): CB 31.843 31.843 31.675 0.168 RESID 38 (K): H 8.555 8.555 8.471 0.084 RESID 39 (D): N 113.867 113.867 118.740 -4.873 RESID 39 (D): HA 4.354 4.354 4.503 -0.149 RESID 39 (D): CA 53.955 53.955 54.685 -0.730 RESID 39 (D): CB 39.712 39.712 41.148 -1.436 RESID 39 (D): H 8.159 8.159 8.226 -0.067 RESID 40 (V): N 122.635 122.635 113.307 9.328 RESID 40 (V): HA 3.970 3.970 4.506 -0.536 RESID 40 (V): CA 61.806 61.806 59.907 1.899 RESID 40 (V): CB 31.972 31.972 35.671 -3.699 RESID 40 (V): H 8.050 8.050 7.504 0.546 RESID 41 (A): N 133.705 133.705 124.263 9.442 RESID 41 (A): HA 4.455 4.455 4.689 -0.234 RESID 41 (A): CA 52.144 52.144 51.133 1.011 RESID 41 (A): CB 18.921 18.921 19.890 -0.970 RESID 41 (A): H 8.917 8.917 8.282 0.635 RESID 42 (V): N 125.251 125.251 120.483 4.768 RESID 42 (V): HA 4.399 4.399 4.207 0.192 RESID 42 (V): CA 60.587 60.587 61.692 -1.105 RESID 42 (V): CB 33.572 33.572 33.226 0.346 RESID 42 (V): H 7.870 7.870 7.804 0.066 RESID 43 (H): N 118.702 118.702 124.159 -5.457 RESID 43 (H): HA 5.549 5.549 4.924 0.625 RESID 43 (H): CA 53.743 53.743 55.325 -1.582 RESID 43 (H): CB 37.784 37.784 31.882 5.902 RESID 43 (H): H 8.605 8.605 8.235 0.370 RESID 44 (R): N 121.777 121.777 121.436 0.341 RESID 44 (R): HA 3.959 3.959 4.336 -0.377 RESID 44 (R): CA 58.185 58.185 56.093 2.092 RESID 44 (R): H 8.395 8.395 8.705 -0.310 RESID 45 (E): N 125.983 125.983 122.253 3.730 RESID 45 (E): HA 4.409 4.409 4.156 0.253 RESID 45 (E): CA 59.887 59.887 59.610 0.277 RESID 45 (E): CB 29.944 29.944 29.829 0.115 RESID 45 (E): H 7.926 7.926 8.979 -1.053 RESID 46 (E): N 118.177 118.177 116.715 1.462 RESID 46 (E): HA 4.251 4.251 4.249 0.002 RESID 46 (E): CA 58.573 58.573 57.969 0.604 RESID 46 (E): CB 26.850 26.850 29.285 -2.435 RESID 46 (E): H 10.750 10.750 8.681 2.069 RESID 47 (I): N 122.609 122.609 119.307 3.302 RESID 47 (I): HA 3.740 3.740 4.164 -0.424 RESID 47 (I): CA 60.549 60.549 60.870 -0.321 RESID 47 (I): CB 34.717 34.717 39.030 -4.313 RESID 47 (I): H 7.166 7.166 7.660 -0.494 RESID 48 (Y): N 122.090 122.090 122.419 -0.329 RESID 48 (Y): HA 3.612 3.612 3.964 -0.352 RESID 48 (Y): CA 62.310 62.310 61.065 1.245 RESID 48 (Y): CB 39.047 39.047 37.968 1.079 RESID 48 (Y): H 8.113 8.113 8.816 -0.703 RESID 49 (Q): N 114.980 114.980 116.428 -1.448 RESID 49 (Q): HA 3.844 3.844 3.681 0.163 RESID 49 (Q): CA 58.565 58.565 57.720 0.845 RESID 49 (Q): CB 28.103 28.103 28.496 -0.393 RESID 49 (Q): H 8.573 8.573 8.012 0.561 RESID 50 (R): N 120.374 120.374 119.958 0.416 RESID 50 (R): HA 3.964 3.964 4.181 -0.217 RESID 50 (R): CA 59.153 59.153 58.314 0.839 RESID 50 (R): CB 30.409 30.409 30.645 -0.235 RESID 50 (R): H 7.176 7.176 7.664 -0.488 RESID 51 (I): N 120.770 120.770 118.759 2.011 RESID 51 (I): HA 3.568 3.568 3.792 -0.224 RESID 51 (I): CA 64.674 64.674 63.653 1.021 RESID 51 (I): CB 38.079 38.079 37.803 0.276 RESID 51 (I): H 7.993 7.993 7.484 0.509 RESID 52 (Q): N 118.553 118.553 116.421 2.132 RESID 52 (Q): HA 3.787 3.787 4.310 -0.523 RESID 52 (Q): CA 57.453 57.453 55.394 2.059 RESID 52 (Q): CB 28.040 28.040 28.774 -0.734 RESID 52 (Q): H 7.927 7.927 7.600 0.327 RESID 53 (A): N 120.448 120.448 120.657 -0.209 RESID 53 (A): HA 4.159 4.159 4.544 -0.385 RESID 53 (A): CA 53.176 53.176 52.153 1.023 RESID 53 (A): CB 18.419 18.419 20.195 -1.776 RESID 53 (A): H 7.600 7.600 7.577 0.023 RESID 54 (G): N 105.491 105.491 106.467 -0.976 RESID 54 (G): CA 45.517 45.517 44.895 0.621 RESID 54 (G): H 7.671 7.671 7.881 -0.210 RESID 55 (L): N 120.780 120.780 118.601 2.179 RESID 55 (L): HA 4.312 4.312 3.999 0.313 RESID 55 (L): CA 54.840 54.840 55.493 -0.653 RESID 55 (L): CB 42.133 42.133 40.740 1.393 RESID 55 (L): H 7.640 7.640 7.733 -0.093 RESID 56 (T): N 113.308 113.308 113.985 -0.677 RESID 56 (T): HA 4.271 4.271 4.384 -0.113 RESID 56 (T): CA 61.302 61.302 62.599 -1.296 RESID 56 (T): CB 69.901 69.901 69.481 0.420 RESID 56 (T): H 7.788 7.788 8.080 -0.292 RESID 57 (A): N 127.382 127.382 124.343 3.039 RESID 57 (A): HA 4.508 4.508 4.673 -0.165 RESID 57 (A): CA 50.519 50.519 51.168 -0.649 RESID 57 (A): CB 18.234 18.234 19.525 -1.291 RESID 57 (A): H 8.072 8.072 7.628 0.444 RESID 58 (P): HA 4.315 4.315 4.431 -0.116 RESID 58 (P): CA 63.349 63.349 62.629 0.720 RESID 58 (P): CB 31.892 31.892 32.373 -0.481 N HA C CA CB H RESID 3 (I): 6.376 0.751 ----- -1.294 -0.729 2.111 RESID 4 (L): -3.647 0.203 ----- -1.284 1.612 0.437 RESID 5 (T): 0.530 0.868 ----- -1.143 0.316 1.194 RESID 6 (R): 2.488 0.118 ----- 0.824 5.564 1.065 RESID 7 (K): 1.100 0.551 ----- -0.728 -0.166 0.390 RESID 8 (V): -3.197 -0.690 ----- 2.264 1.639 -0.697 RESID 9 (G): -0.755 ----- ----- -0.288 ----- 0.102 RESID 10 (E): -1.528 0.311 ----- -0.083 1.899 -0.140 RESID 11 (S): 0.358 0.710 ----- 0.439 0.464 0.261 RESID 12 (I): 4.439 -0.137 ----- -0.398 -0.171 0.594 RESID 13 (N): 6.086 -0.061 ----- 0.834 -0.388 0.900 RESID 14 (I): 2.617 0.001 ----- -0.062 -3.119 0.022 RESID 15 (G): 2.260 ----- ----- -0.097 ----- 0.483 RESID 16 (D): -1.922 0.203 ----- 0.921 0.919 0.384 RESID 17 (D): -4.301 -0.107 ----- 0.029 -1.307 0.128 RESID 18 (I): -1.449 0.189 ----- -0.064 -2.455 -0.521 RESID 19 (T): 2.248 0.114 ----- -0.419 -0.684 0.234 RESID 20 (I): 1.254 -0.043 ----- -0.240 -1.361 -0.262 RESID 21 (T): 3.780 -0.121 ----- -0.254 -0.630 0.396 RESID 22 (I): -1.147 -0.478 ----- 0.988 -3.946 -0.483 RESID 23 (L): 1.600 0.337 ----- -0.803 0.639 0.439 RESID 24 (G): 0.962 ----- ----- 1.134 ----- -0.036 RESID 25 (V): 4.521 -0.215 ----- 2.995 0.190 0.133 RESID 26 (S): 5.558 0.056 ----- -1.238 -0.295 0.058 RESID 27 (G): 2.146 ----- ----- 0.957 ----- 0.334 RESID 28 (Q): 0.474 -0.205 ----- -0.212 0.183 0.193 RESID 29 (Q): -2.275 0.280 ----- -0.417 1.469 0.667 RESID 30 (V): 3.817 0.062 ----- -0.497 0.191 0.827 RESID 31 (R): 0.291 0.229 ----- -0.414 1.109 0.356 RESID 32 (I): 4.082 -0.118 ----- -0.082 -0.076 0.518 RESID 33 (G): -0.354 ----- ----- 0.882 ----- 0.101 RESID 34 (I): 4.285 0.102 ----- 0.743 -1.252 1.435 RESID 35 (N): 5.508 0.112 ----- -0.381 -0.253 0.166 RESID 36 (A): -1.982 -0.129 ----- -0.124 -1.165 0.097 RESID 37 (P): ----- -0.121 ----- 0.764 -0.556 ----- RESID 38 (K): -0.749 -0.247 ----- 1.043 0.168 0.084 RESID 39 (D): -4.873 -0.149 ----- -0.730 -1.436 -0.067 RESID 40 (V): 9.328 -0.536 ----- 1.899 -3.699 0.546 RESID 41 (A): 9.442 -0.234 ----- 1.011 -0.970 0.635 RESID 42 (V): 4.768 0.192 ----- -1.105 0.346 0.066 RESID 43 (H): -5.457 0.625 ----- -1.582 5.902 0.370 RESID 44 (R): 0.341 -0.377 ----- 2.092 ----- -0.310 RESID 45 (E): 3.730 0.253 ----- 0.277 0.115 -1.053 RESID 46 (E): 1.462 0.002 ----- 0.604 -2.435 2.069 RESID 47 (I): 3.302 -0.424 ----- -0.321 -4.313 -0.494 RESID 48 (Y): -0.329 -0.352 ----- 1.245 1.079 -0.703 RESID 49 (Q): -1.448 0.163 ----- 0.845 -0.393 0.561 RESID 50 (R): 0.416 -0.217 ----- 0.839 -0.235 -0.488 RESID 51 (I): 2.011 -0.224 ----- 1.021 0.276 0.509 RESID 52 (Q): 2.132 -0.523 ----- 2.059 -0.734 0.327 RESID 53 (A): -0.209 -0.385 ----- 1.023 -1.776 0.023 RESID 54 (G): -0.976 ----- ----- 0.621 ----- -0.210 RESID 55 (L): 2.179 0.313 ----- -0.653 1.393 -0.093 RESID 56 (T): -0.677 -0.113 ----- -1.296 0.420 -0.292 RESID 57 (A): 3.039 -0.165 ----- -0.649 -1.291 0.444 RESID 58 (P): ----- -0.116 ----- 0.720 -0.481 ----- DATA CS_STAT_INFO N RMS: 3.453 ppm Count: 55 Average Difference: -1.244 +/- 3.251 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 63 Average Difference: -0.026 +/- 0.349 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: 1.014 ppm Count: 57 Average Difference: -0.200 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.848 ppm Count: 50 Average Difference: 0.224 +/- 1.853 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 55 Average Difference: -0.248 +/- 0.597 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.254 -3.843 RESID 2 (L): HA 4.434 4.434 4.819 -0.385 RESID 2 (L): CA 54.276 54.276 55.053 -0.777 RESID 2 (L): CB 42.199 42.199 42.973 -0.774 RESID 2 (L): H 8.389 8.389 8.564 -0.175 RESID 3 (I): N 130.539 130.539 124.183 6.356 RESID 3 (I): HA 4.927 4.927 4.200 0.727 RESID 3 (I): CA 60.154 60.154 61.389 -1.235 RESID 3 (I): CB 37.834 37.834 38.573 -0.739 RESID 3 (I): H 10.459 10.459 8.377 2.082 RESID 4 (L): N 123.187 123.187 127.142 -3.955 RESID 4 (L): HA 4.860 4.860 4.665 0.195 RESID 4 (L): CA 52.454 52.454 53.745 -1.290 RESID 4 (L): CB 46.599 46.599 44.973 1.626 RESID 4 (L): H 8.600 8.600 8.204 0.396 RESID 5 (T): N 116.018 116.018 115.298 0.720 RESID 5 (T): HA 5.507 5.507 4.585 0.922 RESID 5 (T): CA 60.401 60.401 61.562 -1.161 RESID 5 (T): CB 69.984 69.984 69.716 0.268 RESID 5 (T): H 9.416 9.416 8.204 1.212 RESID 6 (R): N 123.849 123.849 121.864 1.985 RESID 6 (R): HA 5.013 5.013 4.792 0.221 RESID 6 (R): CA 55.534 55.534 54.823 0.711 RESID 6 (R): CB 38.783 38.783 32.876 5.907 RESID 6 (R): H 9.336 9.336 8.222 1.114 RESID 7 (K): N 123.068 123.068 123.533 -0.465 RESID 7 (K): HA 5.099 5.099 4.464 0.635 RESID 7 (K): CA 54.070 54.070 55.532 -1.462 RESID 7 (K): CB 34.344 34.344 33.545 0.799 RESID 7 (K): H 9.381 9.381 9.118 0.263 RESID 8 (V): N 118.072 118.072 119.974 -1.902 RESID 8 (V): HA 3.304 3.304 3.955 -0.651 RESID 8 (V): CA 65.828 65.828 63.246 2.582 RESID 8 (V): CB 31.572 31.572 31.086 0.486 RESID 8 (V): H 7.682 7.682 8.248 -0.566 RESID 9 (G): N 115.704 115.704 115.124 0.580 RESID 9 (G): CA 44.535 44.535 44.827 -0.292 RESID 9 (G): H 9.252 9.252 9.197 0.055 RESID 10 (E): N 119.256 119.256 120.683 -1.427 RESID 10 (E): HA 4.887 4.887 4.585 0.302 RESID 10 (E): CA 55.758 55.758 55.760 -0.002 RESID 10 (E): CB 32.851 32.851 31.003 1.848 RESID 10 (E): H 8.332 8.332 8.170 0.162 RESID 11 (S): N 112.505 112.505 112.248 0.257 RESID 11 (S): HA 5.879 5.879 5.216 0.663 RESID 11 (S): CA 57.963 57.963 57.495 0.468 RESID 11 (S): CB 66.878 66.878 66.370 0.508 RESID 11 (S): H 8.661 8.661 8.385 0.276 RESID 12 (I): N 124.635 124.635 120.576 4.059 RESID 12 (I): HA 4.370 4.370 4.556 -0.186 RESID 12 (I): CA 59.939 59.939 59.777 0.162 RESID 12 (I): CB 42.722 42.722 42.678 0.044 RESID 12 (I): H 9.320 9.320 8.888 0.432 RESID 13 (N): N 126.113 126.113 119.974 6.139 RESID 13 (N): HA 4.989 4.989 5.039 -0.050 RESID 13 (N): CA 53.427 53.427 52.666 0.760 RESID 13 (N): CB 41.434 41.434 42.188 -0.754 RESID 13 (N): H 9.349 9.349 8.464 0.885 RESID 14 (I): N 123.849 123.849 121.100 2.749 RESID 14 (I): HA 4.459 4.459 4.459 -0.000 RESID 14 (I): CA 60.566 60.566 60.611 -0.045 RESID 14 (I): CB 38.528 38.528 41.689 -3.161 RESID 14 (I): H 8.417 8.417 8.415 0.002 RESID 15 (G): N 115.401 115.401 112.634 2.767 RESID 15 (G): CA 45.936 45.936 46.421 -0.485 RESID 15 (G): H 9.100 9.100 8.584 0.516 RESID 16 (D): N 120.669 120.669 121.645 -0.976 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.339 0.860 RESID 16 (D): CB 42.386 42.386 41.407 0.979 RESID 16 (D): H 8.754 8.754 8.272 0.482 RESID 17 (D): N 115.502 115.502 118.967 -3.465 RESID 17 (D): HA 4.737 4.737 4.775 -0.038 RESID 17 (D): CA 54.077 54.077 53.930 0.147 RESID 17 (D): CB 42.504 42.504 43.714 -1.210 RESID 17 (D): H 8.143 8.143 7.945 0.198 RESID 18 (I): N 118.662 118.662 120.055 -1.393 RESID 18 (I): HA 5.221 5.221 4.973 0.248 RESID 18 (I): CA 60.005 60.005 60.365 -0.360 RESID 18 (I): CB 39.650 39.650 42.039 -2.389 RESID 18 (I): H 7.177 7.177 7.661 -0.484 RESID 19 (T): N 122.983 122.983 121.110 1.873 RESID 19 (T): HA 5.119 5.119 4.978 0.141 RESID 19 (T): CA 60.918 60.918 61.383 -0.465 RESID 19 (T): CB 71.715 71.715 72.099 -0.384 RESID 19 (T): H 8.953 8.953 8.760 0.193 RESID 20 (I): N 123.406 123.406 121.824 1.582 RESID 20 (I): HA 4.925 4.925 5.005 -0.080 RESID 20 (I): CA 58.854 58.854 59.194 -0.340 RESID 20 (I): CB 40.376 40.376 42.103 -1.728 RESID 20 (I): H 8.934 8.934 9.033 -0.099 RESID 21 (T): N 123.706 123.706 119.360 4.346 RESID 21 (T): HA 4.843 4.843 4.924 -0.081 RESID 21 (T): CA 61.530 61.530 61.384 0.146 RESID 21 (T): CB 71.954 71.954 72.218 -0.264 RESID 21 (T): H 9.413 9.413 8.910 0.503 RESID 22 (I): N 125.648 125.648 126.244 -0.596 RESID 22 (I): HA 4.110 4.110 4.541 -0.431 RESID 22 (I): CA 59.087 59.087 58.456 0.631 RESID 22 (I): CB 33.926 33.926 38.234 -4.308 RESID 22 (I): H 8.081 8.081 8.369 -0.288 RESID 23 (L): N 129.374 129.374 128.455 0.919 RESID 23 (L): HA 4.529 4.529 4.268 0.261 RESID 23 (L): CA 55.574 55.574 56.414 -0.840 RESID 23 (L): CB 42.685 42.685 41.911 0.774 RESID 23 (L): H 8.819 8.819 8.287 0.532 RESID 24 (G): N 104.611 104.611 103.868 0.743 RESID 24 (G): CA 45.905 45.905 44.645 1.260 RESID 24 (G): H 7.537 7.537 7.521 0.016 RESID 25 (V): N 120.900 120.900 114.459 6.441 RESID 25 (V): HA 4.654 4.654 4.811 -0.157 RESID 25 (V): CA 61.477 61.477 59.960 1.517 RESID 25 (V): CB 35.740 35.740 35.414 0.326 RESID 25 (V): H 8.454 8.454 8.234 0.220 RESID 26 (S): N 121.619 121.619 117.999 3.620 RESID 26 (S): HA 4.676 4.676 4.701 -0.025 RESID 26 (S): CA 56.360 56.360 58.490 -2.130 RESID 26 (S): CB 63.802 63.802 64.603 -0.801 RESID 26 (S): H 8.571 8.571 8.505 0.066 RESID 27 (G): N 118.284 118.284 115.604 2.680 RESID 27 (G): CA 47.415 47.415 46.345 1.070 RESID 27 (G): H 9.023 9.023 8.615 0.408 RESID 28 (Q): N 124.398 124.398 123.889 0.509 RESID 28 (Q): HA 4.290 4.290 4.503 -0.213 RESID 28 (Q): CA 55.212 55.212 55.408 -0.196 RESID 28 (Q): CB 29.553 29.553 29.410 0.143 RESID 28 (Q): H 8.776 8.776 8.584 0.192 RESID 29 (Q): N 117.501 117.501 120.162 -2.661 RESID 29 (Q): HA 4.630 4.630 4.321 0.309 RESID 29 (Q): CA 55.294 55.294 55.959 -0.666 RESID 29 (Q): CB 31.682 31.682 30.009 1.673 RESID 29 (Q): H 8.289 8.289 7.608 0.681 RESID 30 (V): N 124.451 124.451 120.407 4.044 RESID 30 (V): HA 4.578 4.578 4.476 0.102 RESID 30 (V): CA 60.464 60.464 61.659 -1.195 RESID 30 (V): CB 34.413 34.413 33.971 0.442 RESID 30 (V): H 9.174 9.174 8.343 0.831 RESID 31 (R): N 128.251 128.251 128.021 0.230 RESID 31 (R): HA 4.637 4.637 4.439 0.198 RESID 31 (R): CA 55.501 55.501 55.739 -0.238 RESID 31 (R): CB 31.826 31.826 30.575 1.251 RESID 31 (R): H 8.765 8.765 8.420 0.345 RESID 32 (I): N 127.573 127.573 124.351 3.222 RESID 32 (I): HA 4.660 4.660 4.728 -0.068 RESID 32 (I): CA 59.568 59.568 59.701 -0.133 RESID 32 (I): CB 41.055 41.055 40.652 0.403 RESID 32 (I): H 8.949 8.949 8.310 0.639 RESID 33 (G): N 112.581 112.581 113.490 -0.909 RESID 33 (G): CA 44.594 44.594 43.403 1.192 RESID 33 (G): H 9.127 9.127 8.809 0.318 RESID 34 (I): N 124.726 124.726 120.623 4.103 RESID 34 (I): HA 4.830 4.830 4.689 0.141 RESID 34 (I): CA 60.950 60.950 60.219 0.731 RESID 34 (I): CB 41.304 41.304 42.381 -1.077 RESID 34 (I): H 9.599 9.599 8.351 1.248 RESID 35 (N): N 129.529 129.529 124.022 5.507 RESID 35 (N): HA 5.095 5.095 4.981 0.114 RESID 35 (N): CA 52.000 52.000 52.427 -0.427 RESID 35 (N): CB 40.148 40.148 40.426 -0.278 RESID 35 (N): H 9.035 9.035 8.908 0.127 RESID 36 (A): N 125.575 125.575 127.937 -2.362 RESID 36 (A): HA 5.060 5.060 5.153 -0.093 RESID 36 (A): CA 49.316 49.316 49.403 -0.087 RESID 36 (A): CB 19.898 19.898 20.996 -1.098 RESID 36 (A): H 8.231 8.231 8.142 0.089 RESID 37 (P): HA 4.412 4.412 4.529 -0.117 RESID 37 (P): CA 62.900 62.900 62.119 0.781 RESID 37 (P): CB 32.325 32.325 32.683 -0.358 RESID 38 (K): N 121.064 121.064 121.755 -0.691 RESID 38 (K): HA 3.793 3.793 4.049 -0.256 RESID 38 (K): CA 58.798 58.798 57.677 1.121 RESID 38 (K): CB 31.843 31.843 31.703 0.140 RESID 38 (K): H 8.555 8.555 8.461 0.094 RESID 39 (D): N 113.867 113.867 118.562 -4.695 RESID 39 (D): HA 4.354 4.354 4.495 -0.141 RESID 39 (D): CA 53.955 53.955 54.762 -0.807 RESID 39 (D): CB 39.712 39.712 41.120 -1.409 RESID 39 (D): H 8.159 8.159 8.213 -0.054 RESID 40 (V): N 122.635 122.635 114.333 8.302 RESID 40 (V): HA 3.970 3.970 4.460 -0.490 RESID 40 (V): CA 61.806 61.806 59.791 2.015 RESID 40 (V): CB 31.972 31.972 35.506 -3.534 RESID 40 (V): H 8.050 8.050 7.438 0.612 RESID 41 (A): N 133.705 133.705 125.629 8.076 RESID 41 (A): HA 4.455 4.455 4.839 -0.384 RESID 41 (A): CA 52.144 52.144 51.228 0.916 RESID 41 (A): CB 18.921 18.921 19.851 -0.930 RESID 41 (A): H 8.917 8.917 8.290 0.627 RESID 42 (V): N 125.251 125.251 120.237 5.014 RESID 42 (V): HA 4.399 4.399 4.227 0.172 RESID 42 (V): CA 60.587 60.587 61.617 -1.030 RESID 42 (V): CB 33.572 33.572 33.295 0.277 RESID 42 (V): H 7.870 7.870 7.859 0.011 RESID 43 (H): N 118.702 118.702 124.344 -5.642 RESID 43 (H): HA 5.549 5.549 5.009 0.540 RESID 43 (H): CA 53.743 53.743 55.431 -1.688 RESID 43 (H): CB 37.784 37.784 31.920 5.864 RESID 43 (H): H 8.605 8.605 8.212 0.393 RESID 44 (R): N 121.777 121.777 121.225 0.552 RESID 44 (R): HA 3.959 3.959 4.464 -0.505 RESID 44 (R): CA 58.185 58.185 55.720 2.465 RESID 44 (R): H 8.395 8.395 8.609 -0.214 RESID 45 (E): N 125.983 125.983 121.791 4.192 RESID 45 (E): HA 4.409 4.409 4.144 0.265 RESID 45 (E): CA 59.887 59.887 59.616 0.271 RESID 45 (E): CB 29.944 29.944 29.696 0.248 RESID 45 (E): H 7.926 7.926 9.033 -1.107 RESID 46 (E): N 118.177 118.177 116.612 1.565 RESID 46 (E): HA 4.251 4.251 4.248 0.003 RESID 46 (E): CA 58.573 58.573 57.900 0.673 RESID 46 (E): CB 26.850 26.850 29.384 -2.534 RESID 46 (E): H 10.750 10.750 8.628 2.122 RESID 47 (I): N 122.609 122.609 119.192 3.417 RESID 47 (I): HA 3.740 3.740 4.167 -0.427 RESID 47 (I): CA 60.549 60.549 61.000 -0.451 RESID 47 (I): CB 34.717 34.717 39.007 -4.290 RESID 47 (I): H 7.166 7.166 8.012 -0.846 RESID 48 (Y): N 122.090 122.090 122.553 -0.463 RESID 48 (Y): HA 3.612 3.612 3.942 -0.330 RESID 48 (Y): CA 62.310 62.310 61.142 1.168 RESID 48 (Y): CB 39.047 39.047 37.988 1.059 RESID 48 (Y): H 8.113 8.113 8.793 -0.680 RESID 49 (Q): N 114.980 114.980 115.502 -0.522 RESID 49 (Q): HA 3.844 3.844 3.624 0.220 RESID 49 (Q): CA 58.565 58.565 57.606 0.959 RESID 49 (Q): CB 28.103 28.103 28.559 -0.456 RESID 49 (Q): H 8.573 8.573 7.836 0.737 RESID 50 (R): N 120.374 120.374 118.387 1.987 RESID 50 (R): HA 3.964 3.964 4.133 -0.169 RESID 50 (R): CA 59.153 59.153 58.307 0.846 RESID 50 (R): CB 30.409 30.409 30.588 -0.179 RESID 50 (R): H 7.176 7.176 7.572 -0.396 RESID 51 (I): N 120.770 120.770 120.446 0.324 RESID 51 (I): HA 3.568 3.568 3.742 -0.174 RESID 51 (I): CA 64.674 64.674 64.082 0.592 RESID 51 (I): CB 38.079 38.079 37.566 0.513 RESID 51 (I): H 7.993 7.993 7.555 0.438 RESID 52 (Q): N 118.553 118.553 115.656 2.897 RESID 52 (Q): HA 3.787 3.787 4.280 -0.493 RESID 52 (Q): CA 57.453 57.453 54.929 2.524 RESID 52 (Q): CB 28.040 28.040 27.892 0.148 RESID 52 (Q): H 7.927 7.927 7.400 0.527 RESID 53 (A): N 120.448 120.448 122.208 -1.760 RESID 53 (A): HA 4.159 4.159 4.256 -0.097 RESID 53 (A): CA 53.176 53.176 53.278 -0.102 RESID 53 (A): CB 18.419 18.419 19.558 -1.139 RESID 53 (A): H 7.600 7.600 7.429 0.171 RESID 54 (G): N 105.491 105.491 105.124 0.367 RESID 54 (G): CA 45.517 45.517 44.804 0.713 RESID 54 (G): H 7.671 7.671 8.181 -0.510 RESID 55 (L): N 120.780 120.780 117.031 3.749 RESID 55 (L): HA 4.312 4.312 4.964 -0.652 RESID 55 (L): CA 54.840 54.840 54.197 0.643 RESID 55 (L): CB 42.133 42.133 42.882 -0.749 RESID 55 (L): H 7.640 7.640 7.520 0.120 RESID 56 (T): N 113.308 113.308 110.072 3.236 RESID 56 (T): HA 4.271 4.271 4.473 -0.202 RESID 56 (T): CA 61.302 61.302 60.962 0.340 RESID 56 (T): CB 69.901 69.901 68.932 0.969 RESID 56 (T): H 7.788 7.788 8.089 -0.301 RESID 57 (A): N 127.382 127.382 122.193 5.189 RESID 57 (A): HA 4.508 4.508 4.050 0.458 RESID 57 (A): CA 50.519 50.519 51.412 -0.893 RESID 57 (A): CB 18.234 18.234 18.034 0.200 RESID 57 (A): H 8.072 8.072 8.175 -0.103 RESID 58 (P): HA 4.315 4.315 4.373 -0.058 RESID 58 (P): CA 63.349 63.349 62.283 1.066 RESID 58 (P): CB 31.892 31.892 32.425 -0.533 N HA C CA CB H RESID 3 (I): 6.356 0.727 ----- -1.235 -0.739 2.082 RESID 4 (L): -3.955 0.195 ----- -1.290 1.626 0.396 RESID 5 (T): 0.720 0.922 ----- -1.161 0.268 1.212 RESID 6 (R): 1.985 0.221 ----- 0.711 5.907 1.114 RESID 7 (K): -0.465 0.635 ----- -1.462 0.799 0.263 RESID 8 (V): -1.902 -0.651 ----- 2.582 0.486 -0.566 RESID 9 (G): 0.580 ----- ----- -0.292 ----- 0.055 RESID 10 (E): -1.427 0.302 ----- -0.002 1.848 0.162 RESID 11 (S): 0.257 0.663 ----- 0.468 0.508 0.276 RESID 12 (I): 4.059 -0.186 ----- 0.162 0.044 0.432 RESID 13 (N): 6.139 -0.050 ----- 0.760 -0.754 0.885 RESID 14 (I): 2.749 -0.000 ----- -0.045 -3.161 0.002 RESID 15 (G): 2.767 ----- ----- -0.485 ----- 0.516 RESID 16 (D): -0.976 0.205 ----- 0.860 0.979 0.482 RESID 17 (D): -3.465 -0.038 ----- 0.147 -1.210 0.198 RESID 18 (I): -1.393 0.248 ----- -0.360 -2.389 -0.484 RESID 19 (T): 1.873 0.141 ----- -0.465 -0.384 0.193 RESID 20 (I): 1.582 -0.080 ----- -0.340 -1.728 -0.099 RESID 21 (T): 4.346 -0.081 ----- 0.146 -0.264 0.503 RESID 22 (I): -0.596 -0.431 ----- 0.631 -4.308 -0.288 RESID 23 (L): 0.919 0.261 ----- -0.840 0.774 0.532 RESID 24 (G): 0.743 ----- ----- 1.260 ----- 0.016 RESID 25 (V): 6.441 -0.157 ----- 1.517 0.326 0.220 RESID 26 (S): 3.620 -0.025 ----- -2.130 -0.801 0.066 RESID 27 (G): 2.680 ----- ----- 1.070 ----- 0.408 RESID 28 (Q): 0.509 -0.213 ----- -0.196 0.143 0.192 RESID 29 (Q): -2.661 0.309 ----- -0.666 1.673 0.681 RESID 30 (V): 4.044 0.102 ----- -1.195 0.442 0.831 RESID 31 (R): 0.230 0.198 ----- -0.238 1.251 0.345 RESID 32 (I): 3.222 -0.068 ----- -0.133 0.403 0.639 RESID 33 (G): -0.909 ----- ----- 1.192 ----- 0.318 RESID 34 (I): 4.103 0.141 ----- 0.731 -1.077 1.248 RESID 35 (N): 5.507 0.114 ----- -0.427 -0.278 0.127 RESID 36 (A): -2.362 -0.093 ----- -0.087 -1.098 0.089 RESID 37 (P): ----- -0.117 ----- 0.781 -0.358 ----- RESID 38 (K): -0.691 -0.256 ----- 1.121 0.140 0.094 RESID 39 (D): -4.695 -0.141 ----- -0.807 -1.409 -0.054 RESID 40 (V): 8.302 -0.490 ----- 2.015 -3.534 0.612 RESID 41 (A): 8.076 -0.384 ----- 0.916 -0.930 0.627 RESID 42 (V): 5.014 0.172 ----- -1.030 0.277 0.011 RESID 43 (H): -5.642 0.540 ----- -1.688 5.864 0.393 RESID 44 (R): 0.552 -0.505 ----- 2.465 ----- -0.214 RESID 45 (E): 4.192 0.265 ----- 0.271 0.248 -1.107 RESID 46 (E): 1.565 0.003 ----- 0.673 -2.534 2.122 RESID 47 (I): 3.417 -0.427 ----- -0.451 -4.290 -0.846 RESID 48 (Y): -0.463 -0.330 ----- 1.168 1.059 -0.680 RESID 49 (Q): -0.522 0.220 ----- 0.959 -0.456 0.737 RESID 50 (R): 1.987 -0.169 ----- 0.846 -0.179 -0.396 RESID 51 (I): 0.324 -0.174 ----- 0.592 0.513 0.438 RESID 52 (Q): 2.897 -0.493 ----- 2.524 0.148 0.527 RESID 53 (A): -1.760 -0.097 ----- -0.102 -1.139 0.171 RESID 54 (G): 0.367 ----- ----- 0.713 ----- -0.510 RESID 55 (L): 3.749 -0.652 ----- 0.643 -0.749 0.120 RESID 56 (T): 3.236 -0.202 ----- 0.340 0.969 -0.301 RESID 57 (A): 5.189 0.458 ----- -0.893 0.200 -0.103 RESID 58 (P): ----- -0.058 ----- 1.066 -0.533 ----- DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 55 Average Difference: -1.392 +/- 3.187 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 63 Average Difference: -0.030 +/- 0.360 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: 1.047 ppm Count: 57 Average Difference: -0.185 +/- 1.040 ppm DATA CS_STAT_INFO CB RMS: 1.854 ppm Count: 50 Average Difference: 0.164 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.650 ppm Count: 55 Average Difference: -0.264 +/- 0.599 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.100 -3.689 RESID 2 (L): HA 4.434 4.434 4.819 -0.385 RESID 2 (L): CA 54.276 54.276 55.094 -0.819 RESID 2 (L): CB 42.199 42.199 43.010 -0.811 RESID 2 (L): H 8.389 8.389 8.554 -0.165 RESID 3 (I): N 130.539 130.539 124.128 6.411 RESID 3 (I): HA 4.927 4.927 4.217 0.710 RESID 3 (I): CA 60.154 60.154 61.325 -1.171 RESID 3 (I): CB 37.834 37.834 38.612 -0.778 RESID 3 (I): H 10.459 10.459 8.370 2.089 RESID 4 (L): N 123.187 123.187 125.456 -2.269 RESID 4 (L): HA 4.860 4.860 4.741 0.119 RESID 4 (L): CA 52.454 52.454 53.863 -1.409 RESID 4 (L): CB 46.599 46.599 45.080 1.519 RESID 4 (L): H 8.600 8.600 8.206 0.394 RESID 5 (T): N 116.018 116.018 113.974 2.044 RESID 5 (T): HA 5.507 5.507 4.618 0.889 RESID 5 (T): CA 60.401 60.401 61.303 -0.902 RESID 5 (T): CB 69.984 69.984 69.920 0.064 RESID 5 (T): H 9.416 9.416 8.200 1.216 RESID 6 (R): N 123.849 123.849 122.170 1.679 RESID 6 (R): HA 5.013 5.013 4.801 0.212 RESID 6 (R): CA 55.534 55.534 54.850 0.684 RESID 6 (R): CB 38.783 38.783 32.770 6.013 RESID 6 (R): H 9.336 9.336 8.440 0.896 RESID 7 (K): N 123.068 123.068 123.198 -0.130 RESID 7 (K): HA 5.099 5.099 4.419 0.680 RESID 7 (K): CA 54.070 54.070 55.583 -1.513 RESID 7 (K): CB 34.344 34.344 34.045 0.299 RESID 7 (K): H 9.381 9.381 9.227 0.154 RESID 8 (V): N 118.072 118.072 119.944 -1.872 RESID 8 (V): HA 3.304 3.304 3.728 -0.424 RESID 8 (V): CA 65.828 65.828 63.524 2.304 RESID 8 (V): CB 31.572 31.572 30.618 0.954 RESID 8 (V): H 7.682 7.682 8.219 -0.537 RESID 9 (G): N 115.704 115.704 116.028 -0.324 RESID 9 (G): CA 44.535 44.535 44.842 -0.307 RESID 9 (G): H 9.252 9.252 9.223 0.029 RESID 10 (E): N 119.256 119.256 120.649 -1.393 RESID 10 (E): HA 4.887 4.887 4.589 0.298 RESID 10 (E): CA 55.758 55.758 55.622 0.136 RESID 10 (E): CB 32.851 32.851 31.059 1.792 RESID 10 (E): H 8.332 8.332 8.070 0.262 RESID 11 (S): N 112.505 112.505 112.381 0.124 RESID 11 (S): HA 5.879 5.879 5.189 0.690 RESID 11 (S): CA 57.963 57.963 57.460 0.503 RESID 11 (S): CB 66.878 66.878 66.373 0.505 RESID 11 (S): H 8.661 8.661 8.369 0.292 RESID 12 (I): N 124.635 124.635 120.591 4.044 RESID 12 (I): HA 4.370 4.370 4.551 -0.181 RESID 12 (I): CA 59.939 59.939 59.763 0.176 RESID 12 (I): CB 42.722 42.722 42.620 0.102 RESID 12 (I): H 9.320 9.320 8.847 0.473 RESID 13 (N): N 126.113 126.113 119.946 6.167 RESID 13 (N): HA 4.989 4.989 5.060 -0.071 RESID 13 (N): CA 53.427 53.427 52.667 0.760 RESID 13 (N): CB 41.434 41.434 42.151 -0.717 RESID 13 (N): H 9.349 9.349 8.465 0.884 RESID 14 (I): N 123.849 123.849 121.128 2.721 RESID 14 (I): HA 4.459 4.459 4.461 -0.002 RESID 14 (I): CA 60.566 60.566 60.623 -0.057 RESID 14 (I): CB 38.528 38.528 41.702 -3.174 RESID 14 (I): H 8.417 8.417 8.411 0.006 RESID 15 (G): N 115.401 115.401 112.974 2.427 RESID 15 (G): CA 45.936 45.936 46.019 -0.083 RESID 15 (G): H 9.100 9.100 8.616 0.484 RESID 16 (D): N 120.669 120.669 122.631 -1.962 RESID 16 (D): HA 4.936 4.936 4.733 0.203 RESID 16 (D): CA 55.199 55.199 54.270 0.929 RESID 16 (D): CB 42.386 42.386 41.489 0.897 RESID 16 (D): H 8.754 8.754 8.368 0.386 RESID 17 (D): N 115.502 115.502 119.788 -4.286 RESID 17 (D): HA 4.737 4.737 4.842 -0.105 RESID 17 (D): CA 54.077 54.077 54.063 0.014 RESID 17 (D): CB 42.504 42.504 43.821 -1.317 RESID 17 (D): H 8.143 8.143 7.991 0.152 RESID 18 (I): N 118.662 118.662 120.067 -1.405 RESID 18 (I): HA 5.221 5.221 5.023 0.198 RESID 18 (I): CA 60.005 60.005 60.325 -0.320 RESID 18 (I): CB 39.650 39.650 42.064 -2.414 RESID 18 (I): H 7.177 7.177 7.669 -0.492 RESID 19 (T): N 122.983 122.983 121.042 1.941 RESID 19 (T): HA 5.119 5.119 5.016 0.103 RESID 19 (T): CA 60.918 60.918 61.355 -0.437 RESID 19 (T): CB 71.715 71.715 72.140 -0.425 RESID 19 (T): H 8.953 8.953 8.679 0.274 RESID 20 (I): N 123.406 123.406 121.712 1.694 RESID 20 (I): HA 4.925 4.925 4.958 -0.033 RESID 20 (I): CA 58.854 58.854 59.163 -0.309 RESID 20 (I): CB 40.376 40.376 42.160 -1.784 RESID 20 (I): H 8.934 8.934 9.062 -0.128 RESID 21 (T): N 123.706 123.706 120.758 2.948 RESID 21 (T): HA 4.843 4.843 4.867 -0.024 RESID 21 (T): CA 61.530 61.530 61.629 -0.099 RESID 21 (T): CB 71.954 71.954 71.597 0.357 RESID 21 (T): H 9.413 9.413 8.881 0.532 RESID 22 (I): N 125.648 125.648 129.106 -3.458 RESID 22 (I): HA 4.110 4.110 4.191 -0.081 RESID 22 (I): CA 59.087 59.087 59.655 -0.568 RESID 22 (I): CB 33.926 33.926 37.596 -3.670 RESID 22 (I): H 8.081 8.081 8.368 -0.287 RESID 23 (L): N 129.374 129.374 128.957 0.417 RESID 23 (L): HA 4.529 4.529 4.262 0.267 RESID 23 (L): CA 55.574 55.574 56.112 -0.538 RESID 23 (L): CB 42.685 42.685 41.976 0.709 RESID 23 (L): H 8.819 8.819 8.303 0.516 RESID 24 (G): N 104.611 104.611 104.710 -0.099 RESID 24 (G): CA 45.905 45.905 44.670 1.235 RESID 24 (G): H 7.537 7.537 7.558 -0.021 RESID 25 (V): N 120.900 120.900 115.349 5.551 RESID 25 (V): HA 4.654 4.654 5.099 -0.445 RESID 25 (V): CA 61.477 61.477 58.959 2.518 RESID 25 (V): CB 35.740 35.740 35.669 0.072 RESID 25 (V): H 8.454 8.454 8.359 0.095 RESID 26 (S): N 121.619 121.619 118.159 3.460 RESID 26 (S): HA 4.676 4.676 4.633 0.043 RESID 26 (S): CA 56.360 56.360 57.870 -1.510 RESID 26 (S): CB 63.802 63.802 64.590 -0.788 RESID 26 (S): H 8.571 8.571 8.706 -0.135 RESID 27 (G): N 118.284 118.284 116.025 2.259 RESID 27 (G): CA 47.415 47.415 46.905 0.510 RESID 27 (G): H 9.023 9.023 8.688 0.335 RESID 28 (Q): N 124.398 124.398 122.960 1.438 RESID 28 (Q): HA 4.290 4.290 4.512 -0.222 RESID 28 (Q): CA 55.212 55.212 55.389 -0.176 RESID 28 (Q): CB 29.553 29.553 30.429 -0.876 RESID 28 (Q): H 8.776 8.776 8.524 0.252 RESID 29 (Q): N 117.501 117.501 120.819 -3.318 RESID 29 (Q): HA 4.630 4.630 4.307 0.323 RESID 29 (Q): CA 55.294 55.294 56.227 -0.933 RESID 29 (Q): CB 31.682 31.682 29.936 1.746 RESID 29 (Q): H 8.289 8.289 7.976 0.313 RESID 30 (V): N 124.451 124.451 120.970 3.481 RESID 30 (V): HA 4.578 4.578 4.518 0.060 RESID 30 (V): CA 60.464 60.464 61.574 -1.110 RESID 30 (V): CB 34.413 34.413 33.871 0.542 RESID 30 (V): H 9.174 9.174 8.333 0.841 RESID 31 (R): N 128.251 128.251 127.860 0.391 RESID 31 (R): HA 4.637 4.637 4.498 0.139 RESID 31 (R): CA 55.501 55.501 55.869 -0.368 RESID 31 (R): CB 31.826 31.826 30.829 0.997 RESID 31 (R): H 8.765 8.765 8.368 0.397 RESID 32 (I): N 127.573 127.573 125.031 2.542 RESID 32 (I): HA 4.660 4.660 4.590 0.070 RESID 32 (I): CA 59.568 59.568 60.033 -0.466 RESID 32 (I): CB 41.055 41.055 39.706 1.349 RESID 32 (I): H 8.949 8.949 8.413 0.536 RESID 33 (G): N 112.581 112.581 115.648 -3.067 RESID 33 (G): CA 44.594 44.594 43.555 1.039 RESID 33 (G): H 9.127 9.127 9.031 0.096 RESID 34 (I): N 124.726 124.726 121.159 3.567 RESID 34 (I): HA 4.830 4.830 4.651 0.179 RESID 34 (I): CA 60.950 60.950 60.184 0.766 RESID 34 (I): CB 41.304 41.304 42.175 -0.871 RESID 34 (I): H 9.599 9.599 8.267 1.332 RESID 35 (N): N 129.529 129.529 124.223 5.306 RESID 35 (N): HA 5.095 5.095 4.975 0.120 RESID 35 (N): CA 52.000 52.000 52.422 -0.422 RESID 35 (N): CB 40.148 40.148 40.364 -0.216 RESID 35 (N): H 9.035 9.035 8.840 0.195 RESID 36 (A): N 125.575 125.575 127.451 -1.876 RESID 36 (A): HA 5.060 5.060 5.224 -0.164 RESID 36 (A): CA 49.316 49.316 49.360 -0.044 RESID 36 (A): CB 19.898 19.898 21.060 -1.162 RESID 36 (A): H 8.231 8.231 8.123 0.108 RESID 37 (P): HA 4.412 4.412 4.527 -0.115 RESID 37 (P): CA 62.900 62.900 62.133 0.767 RESID 37 (P): CB 32.325 32.325 32.874 -0.549 RESID 38 (K): N 121.064 121.064 121.731 -0.667 RESID 38 (K): HA 3.793 3.793 4.041 -0.248 RESID 38 (K): CA 58.798 58.798 57.748 1.050 RESID 38 (K): CB 31.843 31.843 31.690 0.153 RESID 38 (K): H 8.555 8.555 8.465 0.090 RESID 39 (D): N 113.867 113.867 118.516 -4.649 RESID 39 (D): HA 4.354 4.354 4.499 -0.145 RESID 39 (D): CA 53.955 53.955 54.762 -0.807 RESID 39 (D): CB 39.712 39.712 41.121 -1.409 RESID 39 (D): H 8.159 8.159 8.207 -0.048 RESID 40 (V): N 122.635 122.635 114.422 8.213 RESID 40 (V): HA 3.970 3.970 4.461 -0.491 RESID 40 (V): CA 61.806 61.806 59.785 2.021 RESID 40 (V): CB 31.972 31.972 35.475 -3.503 RESID 40 (V): H 8.050 8.050 7.464 0.586 RESID 41 (A): N 133.705 133.705 125.637 8.068 RESID 41 (A): HA 4.455 4.455 4.831 -0.376 RESID 41 (A): CA 52.144 52.144 51.266 0.878 RESID 41 (A): CB 18.921 18.921 19.827 -0.906 RESID 41 (A): H 8.917 8.917 8.290 0.627 RESID 42 (V): N 125.251 125.251 120.217 5.034 RESID 42 (V): HA 4.399 4.399 4.229 0.170 RESID 42 (V): CA 60.587 60.587 61.667 -1.080 RESID 42 (V): CB 33.572 33.572 33.283 0.288 RESID 42 (V): H 7.870 7.870 7.846 0.024 RESID 43 (H): N 118.702 118.702 124.237 -5.535 RESID 43 (H): HA 5.549 5.549 4.960 0.589 RESID 43 (H): CA 53.743 53.743 55.356 -1.613 RESID 43 (H): CB 37.784 37.784 31.810 5.974 RESID 43 (H): H 8.605 8.605 8.253 0.352 RESID 44 (R): N 121.777 121.777 121.346 0.431 RESID 44 (R): HA 3.959 3.959 4.399 -0.440 RESID 44 (R): CA 58.185 58.185 55.809 2.376 RESID 44 (R): H 8.395 8.395 8.694 -0.299 RESID 45 (E): N 125.983 125.983 122.359 3.624 RESID 45 (E): HA 4.409 4.409 4.168 0.241 RESID 45 (E): CA 59.887 59.887 59.635 0.252 RESID 45 (E): CB 29.944 29.944 29.811 0.133 RESID 45 (E): H 7.926 7.926 8.996 -1.070 RESID 46 (E): N 118.177 118.177 116.638 1.539 RESID 46 (E): HA 4.251 4.251 4.264 -0.013 RESID 46 (E): CA 58.573 58.573 57.753 0.820 RESID 46 (E): CB 26.850 26.850 29.277 -2.427 RESID 46 (E): H 10.750 10.750 8.680 2.070 RESID 47 (I): N 122.609 122.609 119.041 3.568 RESID 47 (I): HA 3.740 3.740 4.172 -0.432 RESID 47 (I): CA 60.549 60.549 60.950 -0.402 RESID 47 (I): CB 34.717 34.717 39.213 -4.496 RESID 47 (I): H 7.166 7.166 7.763 -0.597 RESID 48 (Y): N 122.090 122.090 121.902 0.188 RESID 48 (Y): HA 3.612 3.612 3.930 -0.318 RESID 48 (Y): CA 62.310 62.310 61.006 1.304 RESID 48 (Y): CB 39.047 39.047 38.133 0.914 RESID 48 (Y): H 8.113 8.113 8.846 -0.733 RESID 49 (Q): N 114.980 114.980 116.511 -1.531 RESID 49 (Q): HA 3.844 3.844 3.668 0.176 RESID 49 (Q): CA 58.565 58.565 57.779 0.786 RESID 49 (Q): CB 28.103 28.103 28.468 -0.365 RESID 49 (Q): H 8.573 8.573 7.973 0.600 RESID 50 (R): N 120.374 120.374 119.956 0.418 RESID 50 (R): HA 3.964 3.964 4.173 -0.209 RESID 50 (R): CA 59.153 59.153 58.392 0.761 RESID 50 (R): CB 30.409 30.409 30.660 -0.251 RESID 50 (R): H 7.176 7.176 7.570 -0.394 RESID 51 (I): N 120.770 120.770 119.114 1.656 RESID 51 (I): HA 3.568 3.568 3.794 -0.226 RESID 51 (I): CA 64.674 64.674 63.781 0.893 RESID 51 (I): CB 38.079 38.079 37.742 0.337 RESID 51 (I): H 7.993 7.993 7.557 0.436 RESID 52 (Q): N 118.553 118.553 116.501 2.052 RESID 52 (Q): HA 3.787 3.787 4.281 -0.494 RESID 52 (Q): CA 57.453 57.453 55.582 1.871 RESID 52 (Q): CB 28.040 28.040 28.745 -0.706 RESID 52 (Q): H 7.927 7.927 7.500 0.427 RESID 53 (A): N 120.448 120.448 120.138 0.310 RESID 53 (A): HA 4.159 4.159 4.619 -0.460 RESID 53 (A): CA 53.176 53.176 52.031 1.145 RESID 53 (A): CB 18.419 18.419 20.892 -2.473 RESID 53 (A): H 7.600 7.600 7.751 -0.151 RESID 54 (G): N 105.491 105.491 106.664 -1.173 RESID 54 (G): CA 45.517 45.517 45.334 0.183 RESID 54 (G): H 7.671 7.671 7.729 -0.058 RESID 55 (L): N 120.780 120.780 120.027 0.753 RESID 55 (L): HA 4.312 4.312 4.840 -0.528 RESID 55 (L): CA 54.840 54.840 54.052 0.788 RESID 55 (L): CB 42.133 42.133 44.320 -2.187 RESID 55 (L): H 7.640 7.640 8.390 -0.750 RESID 56 (T): N 113.308 113.308 112.172 1.136 RESID 56 (T): HA 4.271 4.271 4.440 -0.169 RESID 56 (T): CA 61.302 61.302 62.433 -1.131 RESID 56 (T): CB 69.901 69.901 69.691 0.210 RESID 56 (T): H 7.788 7.788 8.178 -0.390 RESID 57 (A): N 127.382 127.382 123.496 3.886 RESID 57 (A): HA 4.508 4.508 4.587 -0.079 RESID 57 (A): CA 50.519 50.519 51.365 -0.846 RESID 57 (A): CB 18.234 18.234 18.715 -0.481 RESID 57 (A): H 8.072 8.072 7.706 0.366 RESID 58 (P): HA 4.315 4.315 4.433 -0.118 RESID 58 (P): CA 63.349 63.349 62.762 0.587 RESID 58 (P): CB 31.892 31.892 32.273 -0.381 N HA C CA CB H RESID 3 (I): 6.411 0.710 ----- -1.171 -0.778 2.089 RESID 4 (L): -2.269 0.119 ----- -1.409 1.519 0.394 RESID 5 (T): 2.044 0.889 ----- -0.902 0.064 1.216 RESID 6 (R): 1.679 0.212 ----- 0.684 6.013 0.896 RESID 7 (K): -0.130 0.680 ----- -1.513 0.299 0.154 RESID 8 (V): -1.872 -0.424 ----- 2.304 0.954 -0.537 RESID 9 (G): -0.324 ----- ----- -0.307 ----- 0.029 RESID 10 (E): -1.393 0.298 ----- 0.136 1.792 0.262 RESID 11 (S): 0.124 0.690 ----- 0.503 0.505 0.292 RESID 12 (I): 4.044 -0.181 ----- 0.176 0.102 0.473 RESID 13 (N): 6.167 -0.071 ----- 0.760 -0.717 0.884 RESID 14 (I): 2.721 -0.002 ----- -0.057 -3.174 0.006 RESID 15 (G): 2.427 ----- ----- -0.083 ----- 0.484 RESID 16 (D): -1.962 0.203 ----- 0.929 0.897 0.386 RESID 17 (D): -4.286 -0.105 ----- 0.014 -1.317 0.152 RESID 18 (I): -1.405 0.198 ----- -0.320 -2.414 -0.492 RESID 19 (T): 1.941 0.103 ----- -0.437 -0.425 0.274 RESID 20 (I): 1.694 -0.033 ----- -0.309 -1.784 -0.128 RESID 21 (T): 2.948 -0.024 ----- -0.099 0.357 0.532 RESID 22 (I): -3.458 -0.081 ----- -0.568 -3.670 -0.287 RESID 23 (L): 0.417 0.267 ----- -0.538 0.709 0.516 RESID 24 (G): -0.099 ----- ----- 1.235 ----- -0.021 RESID 25 (V): 5.551 -0.445 ----- 2.518 0.072 0.095 RESID 26 (S): 3.460 0.043 ----- -1.510 -0.788 -0.135 RESID 27 (G): 2.259 ----- ----- 0.510 ----- 0.335 RESID 28 (Q): 1.438 -0.222 ----- -0.176 -0.876 0.252 RESID 29 (Q): -3.318 0.323 ----- -0.933 1.746 0.313 RESID 30 (V): 3.481 0.060 ----- -1.110 0.542 0.841 RESID 31 (R): 0.391 0.139 ----- -0.368 0.997 0.397 RESID 32 (I): 2.542 0.070 ----- -0.466 1.349 0.536 RESID 33 (G): -3.067 ----- ----- 1.039 ----- 0.096 RESID 34 (I): 3.567 0.179 ----- 0.766 -0.871 1.332 RESID 35 (N): 5.306 0.120 ----- -0.422 -0.216 0.195 RESID 36 (A): -1.876 -0.164 ----- -0.044 -1.162 0.108 RESID 37 (P): ----- -0.115 ----- 0.767 -0.549 ----- RESID 38 (K): -0.667 -0.248 ----- 1.050 0.153 0.090 RESID 39 (D): -4.649 -0.145 ----- -0.807 -1.409 -0.048 RESID 40 (V): 8.213 -0.491 ----- 2.021 -3.503 0.586 RESID 41 (A): 8.068 -0.376 ----- 0.878 -0.906 0.627 RESID 42 (V): 5.034 0.170 ----- -1.080 0.288 0.024 RESID 43 (H): -5.535 0.589 ----- -1.613 5.974 0.352 RESID 44 (R): 0.431 -0.440 ----- 2.376 ----- -0.299 RESID 45 (E): 3.624 0.241 ----- 0.252 0.133 -1.070 RESID 46 (E): 1.539 -0.013 ----- 0.820 -2.427 2.070 RESID 47 (I): 3.568 -0.432 ----- -0.402 -4.496 -0.597 RESID 48 (Y): 0.188 -0.318 ----- 1.304 0.914 -0.733 RESID 49 (Q): -1.531 0.176 ----- 0.786 -0.365 0.600 RESID 50 (R): 0.418 -0.209 ----- 0.761 -0.251 -0.394 RESID 51 (I): 1.656 -0.226 ----- 0.893 0.337 0.436 RESID 52 (Q): 2.052 -0.494 ----- 1.871 -0.706 0.427 RESID 53 (A): 0.310 -0.460 ----- 1.145 -2.473 -0.151 RESID 54 (G): -1.173 ----- ----- 0.183 ----- -0.058 RESID 55 (L): 0.753 -0.528 ----- 0.788 -2.187 -0.750 RESID 56 (T): 1.136 -0.169 ----- -1.131 0.210 -0.390 RESID 57 (A): 3.886 -0.079 ----- -0.846 -0.481 0.366 RESID 58 (P): ----- -0.118 ----- 0.587 -0.381 ----- DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 55 Average Difference: -1.069 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 63 Average Difference: -0.022 +/- 0.345 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: 1.022 ppm Count: 57 Average Difference: -0.151 +/- 1.019 ppm DATA CS_STAT_INFO CB RMS: 1.900 ppm Count: 50 Average Difference: 0.264 +/- 1.901 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 55 Average Difference: -0.234 +/- 0.593 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.942 -3.531 RESID 2 (L): HA 4.434 4.434 4.813 -0.379 RESID 2 (L): CA 54.276 54.276 55.098 -0.822 RESID 2 (L): CB 42.199 42.199 43.108 -0.909 RESID 2 (L): H 8.389 8.389 8.553 -0.164 RESID 3 (I): N 130.539 130.539 123.944 6.595 RESID 3 (I): HA 4.927 4.927 4.198 0.729 RESID 3 (I): CA 60.154 60.154 61.393 -1.239 RESID 3 (I): CB 37.834 37.834 38.561 -0.727 RESID 3 (I): H 10.459 10.459 8.357 2.102 RESID 4 (L): N 123.187 123.187 126.873 -3.686 RESID 4 (L): HA 4.860 4.860 4.639 0.221 RESID 4 (L): CA 52.454 52.454 53.710 -1.256 RESID 4 (L): CB 46.599 46.599 45.023 1.576 RESID 4 (L): H 8.600 8.600 8.116 0.484 RESID 5 (T): N 116.018 116.018 114.799 1.219 RESID 5 (T): HA 5.507 5.507 4.575 0.932 RESID 5 (T): CA 60.401 60.401 61.641 -1.240 RESID 5 (T): CB 69.984 69.984 69.695 0.289 RESID 5 (T): H 9.416 9.416 8.113 1.303 RESID 6 (R): N 123.849 123.849 122.707 1.142 RESID 6 (R): HA 5.013 5.013 4.426 0.587 RESID 6 (R): CA 55.534 55.534 55.472 0.062 RESID 6 (R): CB 38.783 38.783 32.746 6.037 RESID 6 (R): H 9.336 9.336 8.356 0.980 RESID 7 (K): N 123.068 123.068 124.702 -1.634 RESID 7 (K): HA 5.099 5.099 4.558 0.541 RESID 7 (K): CA 54.070 54.070 55.003 -0.933 RESID 7 (K): CB 34.344 34.344 34.496 -0.152 RESID 7 (K): H 9.381 9.381 8.633 0.748 RESID 8 (V): N 118.072 118.072 120.217 -2.145 RESID 8 (V): HA 3.304 3.304 3.978 -0.674 RESID 8 (V): CA 65.828 65.828 62.983 2.845 RESID 8 (V): CB 31.572 31.572 31.514 0.058 RESID 8 (V): H 7.682 7.682 8.365 -0.683 RESID 9 (G): N 115.704 115.704 114.330 1.374 RESID 9 (G): CA 44.535 44.535 44.800 -0.265 RESID 9 (G): H 9.252 9.252 9.141 0.111 RESID 10 (E): N 119.256 119.256 119.781 -0.525 RESID 10 (E): HA 4.887 4.887 4.789 0.098 RESID 10 (E): CA 55.758 55.758 54.356 1.401 RESID 10 (E): CB 32.851 32.851 32.747 0.104 RESID 10 (E): H 8.332 8.332 7.840 0.492 RESID 11 (S): N 112.505 112.505 113.258 -0.753 RESID 11 (S): HA 5.879 5.879 5.312 0.567 RESID 11 (S): CA 57.963 57.963 56.965 0.998 RESID 11 (S): CB 66.878 66.878 66.135 0.743 RESID 11 (S): H 8.661 8.661 8.332 0.329 RESID 12 (I): N 124.635 124.635 119.463 5.172 RESID 12 (I): HA 4.370 4.370 4.475 -0.105 RESID 12 (I): CA 59.939 59.939 60.141 -0.202 RESID 12 (I): CB 42.722 42.722 42.991 -0.269 RESID 12 (I): H 9.320 9.320 8.794 0.526 RESID 13 (N): N 126.113 126.113 120.193 5.920 RESID 13 (N): HA 4.989 4.989 5.062 -0.073 RESID 13 (N): CA 53.427 53.427 52.592 0.835 RESID 13 (N): CB 41.434 41.434 41.837 -0.403 RESID 13 (N): H 9.349 9.349 8.457 0.892 RESID 14 (I): N 123.849 123.849 121.192 2.657 RESID 14 (I): HA 4.459 4.459 4.459 0.000 RESID 14 (I): CA 60.566 60.566 60.621 -0.055 RESID 14 (I): CB 38.528 38.528 41.618 -3.090 RESID 14 (I): H 8.417 8.417 8.410 0.007 RESID 15 (G): N 115.401 115.401 113.241 2.160 RESID 15 (G): CA 45.936 45.936 46.136 -0.200 RESID 15 (G): H 9.100 9.100 8.579 0.521 RESID 16 (D): N 120.669 120.669 120.835 -0.166 RESID 16 (D): HA 4.936 4.936 4.689 0.247 RESID 16 (D): CA 55.199 55.199 54.095 1.104 RESID 16 (D): CB 42.386 42.386 41.410 0.976 RESID 16 (D): H 8.754 8.754 8.332 0.422 RESID 17 (D): N 115.502 115.502 119.891 -4.389 RESID 17 (D): HA 4.737 4.737 4.860 -0.123 RESID 17 (D): CA 54.077 54.077 53.968 0.110 RESID 17 (D): CB 42.504 42.504 43.999 -1.495 RESID 17 (D): H 8.143 8.143 7.858 0.285 RESID 18 (I): N 118.662 118.662 119.983 -1.321 RESID 18 (I): HA 5.221 5.221 5.034 0.187 RESID 18 (I): CA 60.005 60.005 60.286 -0.281 RESID 18 (I): CB 39.650 39.650 42.099 -2.449 RESID 18 (I): H 7.177 7.177 7.665 -0.488 RESID 19 (T): N 122.983 122.983 120.913 2.070 RESID 19 (T): HA 5.119 5.119 4.977 0.142 RESID 19 (T): CA 60.918 60.918 61.385 -0.466 RESID 19 (T): CB 71.715 71.715 72.116 -0.401 RESID 19 (T): H 8.953 8.953 8.676 0.277 RESID 20 (I): N 123.406 123.406 121.960 1.446 RESID 20 (I): HA 4.925 4.925 5.074 -0.149 RESID 20 (I): CA 58.854 58.854 59.005 -0.151 RESID 20 (I): CB 40.376 40.376 41.795 -1.419 RESID 20 (I): H 8.934 8.934 9.108 -0.174 RESID 21 (T): N 123.706 123.706 119.734 3.972 RESID 21 (T): HA 4.843 4.843 4.944 -0.101 RESID 21 (T): CA 61.530 61.530 61.774 -0.244 RESID 21 (T): CB 71.954 71.954 72.265 -0.311 RESID 21 (T): H 9.413 9.413 8.994 0.419 RESID 22 (I): N 125.648 125.648 126.450 -0.802 RESID 22 (I): HA 4.110 4.110 4.584 -0.474 RESID 22 (I): CA 59.087 59.087 58.335 0.752 RESID 22 (I): CB 33.926 33.926 38.182 -4.256 RESID 22 (I): H 8.081 8.081 8.330 -0.249 RESID 23 (L): N 129.374 129.374 128.742 0.632 RESID 23 (L): HA 4.529 4.529 4.268 0.261 RESID 23 (L): CA 55.574 55.574 56.503 -0.929 RESID 23 (L): CB 42.685 42.685 41.975 0.710 RESID 23 (L): H 8.819 8.819 8.288 0.531 RESID 24 (G): N 104.611 104.611 104.384 0.227 RESID 24 (G): CA 45.905 45.905 44.846 1.059 RESID 24 (G): H 7.537 7.537 7.562 -0.025 RESID 25 (V): N 120.900 120.900 115.796 5.104 RESID 25 (V): HA 4.654 4.654 5.169 -0.515 RESID 25 (V): CA 61.477 61.477 58.837 2.639 RESID 25 (V): CB 35.740 35.740 36.092 -0.352 RESID 25 (V): H 8.454 8.454 8.327 0.127 RESID 26 (S): N 121.619 121.619 119.033 2.586 RESID 26 (S): HA 4.676 4.676 4.674 0.002 RESID 26 (S): CA 56.360 56.360 57.901 -1.541 RESID 26 (S): CB 63.802 63.802 64.558 -0.756 RESID 26 (S): H 8.571 8.571 8.576 -0.005 RESID 27 (G): N 118.284 118.284 116.049 2.235 RESID 27 (G): CA 47.415 47.415 46.832 0.583 RESID 27 (G): H 9.023 9.023 8.688 0.335 RESID 28 (Q): N 124.398 124.398 123.254 1.144 RESID 28 (Q): HA 4.290 4.290 4.512 -0.222 RESID 28 (Q): CA 55.212 55.212 55.367 -0.155 RESID 28 (Q): CB 29.553 29.553 30.131 -0.578 RESID 28 (Q): H 8.776 8.776 8.569 0.207 RESID 29 (Q): N 117.501 117.501 120.533 -3.032 RESID 29 (Q): HA 4.630 4.630 4.313 0.317 RESID 29 (Q): CA 55.294 55.294 56.097 -0.803 RESID 29 (Q): CB 31.682 31.682 30.030 1.652 RESID 29 (Q): H 8.289 8.289 8.026 0.263 RESID 30 (V): N 124.451 124.451 121.162 3.289 RESID 30 (V): HA 4.578 4.578 4.594 -0.016 RESID 30 (V): CA 60.464 60.464 60.935 -0.471 RESID 30 (V): CB 34.413 34.413 34.215 0.198 RESID 30 (V): H 9.174 9.174 8.317 0.857 RESID 31 (R): N 128.251 128.251 128.058 0.193 RESID 31 (R): HA 4.637 4.637 4.489 0.148 RESID 31 (R): CA 55.501 55.501 55.757 -0.256 RESID 31 (R): CB 31.826 31.826 30.956 0.870 RESID 31 (R): H 8.765 8.765 8.457 0.308 RESID 32 (I): N 127.573 127.573 124.271 3.302 RESID 32 (I): HA 4.660 4.660 4.720 -0.060 RESID 32 (I): CA 59.568 59.568 59.715 -0.147 RESID 32 (I): CB 41.055 41.055 40.961 0.094 RESID 32 (I): H 8.949 8.949 8.391 0.558 RESID 33 (G): N 112.581 112.581 113.692 -1.111 RESID 33 (G): CA 44.594 44.594 43.350 1.244 RESID 33 (G): H 9.127 9.127 8.810 0.317 RESID 34 (I): N 124.726 124.726 120.712 4.014 RESID 34 (I): HA 4.830 4.830 4.722 0.108 RESID 34 (I): CA 60.950 60.950 60.194 0.756 RESID 34 (I): CB 41.304 41.304 42.425 -1.121 RESID 34 (I): H 9.599 9.599 8.350 1.249 RESID 35 (N): N 129.529 129.529 124.037 5.492 RESID 35 (N): HA 5.095 5.095 4.977 0.118 RESID 35 (N): CA 52.000 52.000 52.437 -0.437 RESID 35 (N): CB 40.148 40.148 40.420 -0.272 RESID 35 (N): H 9.035 9.035 8.865 0.170 RESID 36 (A): N 125.575 125.575 127.479 -1.904 RESID 36 (A): HA 5.060 5.060 5.214 -0.154 RESID 36 (A): CA 49.316 49.316 49.368 -0.052 RESID 36 (A): CB 19.898 19.898 21.045 -1.147 RESID 36 (A): H 8.231 8.231 8.125 0.106 RESID 37 (P): HA 4.412 4.412 4.515 -0.103 RESID 37 (P): CA 62.900 62.900 62.161 0.739 RESID 37 (P): CB 32.325 32.325 32.855 -0.530 RESID 38 (K): N 121.064 121.064 121.831 -0.767 RESID 38 (K): HA 3.793 3.793 4.043 -0.250 RESID 38 (K): CA 58.798 58.798 57.762 1.036 RESID 38 (K): CB 31.843 31.843 31.747 0.096 RESID 38 (K): H 8.555 8.555 8.465 0.090 RESID 39 (D): N 113.867 113.867 118.849 -4.982 RESID 39 (D): HA 4.354 4.354 4.505 -0.151 RESID 39 (D): CA 53.955 53.955 54.620 -0.664 RESID 39 (D): CB 39.712 39.712 41.146 -1.434 RESID 39 (D): H 8.159 8.159 8.217 -0.058 RESID 40 (V): N 122.635 122.635 113.519 9.116 RESID 40 (V): HA 3.970 3.970 4.499 -0.529 RESID 40 (V): CA 61.806 61.806 59.947 1.859 RESID 40 (V): CB 31.972 31.972 35.621 -3.649 RESID 40 (V): H 8.050 8.050 7.471 0.579 RESID 41 (A): N 133.705 133.705 125.887 7.818 RESID 41 (A): HA 4.455 4.455 4.814 -0.359 RESID 41 (A): CA 52.144 52.144 51.208 0.936 RESID 41 (A): CB 18.921 18.921 19.855 -0.934 RESID 41 (A): H 8.917 8.917 8.312 0.605 RESID 42 (V): N 125.251 125.251 120.431 4.820 RESID 42 (V): HA 4.399 4.399 4.217 0.182 RESID 42 (V): CA 60.587 60.587 61.442 -0.855 RESID 42 (V): CB 33.572 33.572 33.215 0.357 RESID 42 (V): H 7.870 7.870 7.827 0.043 RESID 43 (H): N 118.702 118.702 123.721 -5.019 RESID 43 (H): HA 5.549 5.549 4.789 0.760 RESID 43 (H): CA 53.743 53.743 55.181 -1.438 RESID 43 (H): CB 37.784 37.784 31.656 6.128 RESID 43 (H): H 8.605 8.605 8.253 0.352 RESID 44 (R): N 121.777 121.777 122.499 -0.722 RESID 44 (R): HA 3.959 3.959 4.332 -0.373 RESID 44 (R): CA 58.185 58.185 55.721 2.464 RESID 44 (R): H 8.395 8.395 8.669 -0.274 RESID 45 (E): N 125.983 125.983 124.251 1.732 RESID 45 (E): HA 4.409 4.409 4.135 0.274 RESID 45 (E): CA 59.887 59.887 59.789 0.098 RESID 45 (E): CB 29.944 29.944 29.744 0.200 RESID 45 (E): H 7.926 7.926 9.007 -1.081 RESID 46 (E): N 118.177 118.177 116.900 1.277 RESID 46 (E): HA 4.251 4.251 4.236 0.015 RESID 46 (E): CA 58.573 58.573 58.113 0.460 RESID 46 (E): CB 26.850 26.850 29.317 -2.467 RESID 46 (E): H 10.750 10.750 8.640 2.110 RESID 47 (I): N 122.609 122.609 119.522 3.087 RESID 47 (I): HA 3.740 3.740 4.112 -0.372 RESID 47 (I): CA 60.549 60.549 61.023 -0.474 RESID 47 (I): CB 34.717 34.717 38.493 -3.776 RESID 47 (I): H 7.166 7.166 7.819 -0.653 RESID 48 (Y): N 122.090 122.090 121.698 0.392 RESID 48 (Y): HA 3.612 3.612 3.911 -0.299 RESID 48 (Y): CA 62.310 62.310 60.978 1.332 RESID 48 (Y): CB 39.047 39.047 38.098 0.949 RESID 48 (Y): H 8.113 8.113 8.798 -0.685 RESID 49 (Q): N 114.980 114.980 116.560 -1.580 RESID 49 (Q): HA 3.844 3.844 3.673 0.171 RESID 49 (Q): CA 58.565 58.565 57.777 0.788 RESID 49 (Q): CB 28.103 28.103 28.456 -0.353 RESID 49 (Q): H 8.573 8.573 7.889 0.684 RESID 50 (R): N 120.374 120.374 120.031 0.343 RESID 50 (R): HA 3.964 3.964 4.149 -0.185 RESID 50 (R): CA 59.153 59.153 58.491 0.662 RESID 50 (R): CB 30.409 30.409 30.623 -0.214 RESID 50 (R): H 7.176 7.176 7.537 -0.361 RESID 51 (I): N 120.770 120.770 118.831 1.939 RESID 51 (I): HA 3.568 3.568 3.794 -0.226 RESID 51 (I): CA 64.674 64.674 63.801 0.873 RESID 51 (I): CB 38.079 38.079 37.752 0.327 RESID 51 (I): H 7.993 7.993 7.602 0.391 RESID 52 (Q): N 118.553 118.553 116.551 2.002 RESID 52 (Q): HA 3.787 3.787 4.278 -0.491 RESID 52 (Q): CA 57.453 57.453 55.507 1.946 RESID 52 (Q): CB 28.040 28.040 28.838 -0.798 RESID 52 (Q): H 7.927 7.927 7.437 0.490 RESID 53 (A): N 120.448 120.448 120.171 0.277 RESID 53 (A): HA 4.159 4.159 4.631 -0.472 RESID 53 (A): CA 53.176 53.176 52.078 1.098 RESID 53 (A): CB 18.419 18.419 21.061 -2.642 RESID 53 (A): H 7.600 7.600 7.794 -0.194 RESID 54 (G): N 105.491 105.491 106.738 -1.247 RESID 54 (G): CA 45.517 45.517 45.545 -0.028 RESID 54 (G): H 7.671 7.671 7.842 -0.171 RESID 55 (L): N 120.780 120.780 120.609 0.171 RESID 55 (L): HA 4.312 4.312 4.872 -0.560 RESID 55 (L): CA 54.840 54.840 54.101 0.739 RESID 55 (L): CB 42.133 42.133 44.321 -2.188 RESID 55 (L): H 7.640 7.640 8.360 -0.720 RESID 56 (T): N 113.308 113.308 113.518 -0.210 RESID 56 (T): HA 4.271 4.271 4.430 -0.159 RESID 56 (T): CA 61.302 61.302 62.576 -1.274 RESID 56 (T): CB 69.901 69.901 70.026 -0.125 RESID 56 (T): H 7.788 7.788 8.304 -0.516 RESID 57 (A): N 127.382 127.382 124.465 2.917 RESID 57 (A): HA 4.508 4.508 4.621 -0.113 RESID 57 (A): CA 50.519 50.519 51.258 -0.739 RESID 57 (A): CB 18.234 18.234 19.215 -0.981 RESID 57 (A): H 8.072 8.072 7.760 0.312 RESID 58 (P): HA 4.315 4.315 4.228 0.087 RESID 58 (P): CA 63.349 63.349 63.965 -0.617 RESID 58 (P): CB 31.892 31.892 32.146 -0.254 N HA C CA CB H RESID 3 (I): 6.595 0.729 ----- -1.239 -0.727 2.102 RESID 4 (L): -3.686 0.221 ----- -1.256 1.576 0.484 RESID 5 (T): 1.219 0.932 ----- -1.240 0.289 1.303 RESID 6 (R): 1.142 0.587 ----- 0.062 6.037 0.980 RESID 7 (K): -1.634 0.541 ----- -0.933 -0.152 0.748 RESID 8 (V): -2.145 -0.674 ----- 2.845 0.058 -0.683 RESID 9 (G): 1.374 ----- ----- -0.265 ----- 0.111 RESID 10 (E): -0.525 0.098 ----- 1.401 0.104 0.492 RESID 11 (S): -0.753 0.567 ----- 0.998 0.743 0.329 RESID 12 (I): 5.172 -0.105 ----- -0.202 -0.269 0.526 RESID 13 (N): 5.920 -0.073 ----- 0.835 -0.403 0.892 RESID 14 (I): 2.657 0.000 ----- -0.055 -3.090 0.007 RESID 15 (G): 2.160 ----- ----- -0.200 ----- 0.521 RESID 16 (D): -0.166 0.247 ----- 1.104 0.976 0.422 RESID 17 (D): -4.389 -0.123 ----- 0.110 -1.495 0.285 RESID 18 (I): -1.321 0.187 ----- -0.281 -2.449 -0.488 RESID 19 (T): 2.070 0.142 ----- -0.466 -0.401 0.277 RESID 20 (I): 1.446 -0.149 ----- -0.151 -1.419 -0.174 RESID 21 (T): 3.972 -0.101 ----- -0.244 -0.311 0.419 RESID 22 (I): -0.802 -0.474 ----- 0.752 -4.256 -0.249 RESID 23 (L): 0.632 0.261 ----- -0.929 0.710 0.531 RESID 24 (G): 0.227 ----- ----- 1.059 ----- -0.025 RESID 25 (V): 5.104 -0.515 ----- 2.639 -0.352 0.127 RESID 26 (S): 2.586 0.002 ----- -1.541 -0.756 -0.005 RESID 27 (G): 2.235 ----- ----- 0.583 ----- 0.335 RESID 28 (Q): 1.144 -0.222 ----- -0.155 -0.578 0.207 RESID 29 (Q): -3.032 0.317 ----- -0.803 1.652 0.263 RESID 30 (V): 3.289 -0.016 ----- -0.471 0.198 0.857 RESID 31 (R): 0.193 0.148 ----- -0.256 0.870 0.308 RESID 32 (I): 3.302 -0.060 ----- -0.147 0.094 0.558 RESID 33 (G): -1.111 ----- ----- 1.244 ----- 0.317 RESID 34 (I): 4.014 0.108 ----- 0.756 -1.121 1.249 RESID 35 (N): 5.492 0.118 ----- -0.437 -0.272 0.170 RESID 36 (A): -1.904 -0.154 ----- -0.052 -1.147 0.106 RESID 37 (P): ----- -0.103 ----- 0.739 -0.530 ----- RESID 38 (K): -0.767 -0.250 ----- 1.036 0.096 0.090 RESID 39 (D): -4.982 -0.151 ----- -0.664 -1.434 -0.058 RESID 40 (V): 9.116 -0.529 ----- 1.859 -3.649 0.579 RESID 41 (A): 7.818 -0.359 ----- 0.936 -0.934 0.605 RESID 42 (V): 4.820 0.182 ----- -0.855 0.357 0.043 RESID 43 (H): -5.019 0.760 ----- -1.438 6.128 0.352 RESID 44 (R): -0.722 -0.373 ----- 2.464 ----- -0.274 RESID 45 (E): 1.732 0.274 ----- 0.098 0.200 -1.081 RESID 46 (E): 1.277 0.015 ----- 0.460 -2.467 2.110 RESID 47 (I): 3.087 -0.372 ----- -0.474 -3.776 -0.653 RESID 48 (Y): 0.392 -0.299 ----- 1.332 0.949 -0.685 RESID 49 (Q): -1.580 0.171 ----- 0.788 -0.353 0.684 RESID 50 (R): 0.343 -0.185 ----- 0.662 -0.214 -0.361 RESID 51 (I): 1.939 -0.226 ----- 0.873 0.327 0.391 RESID 52 (Q): 2.002 -0.491 ----- 1.946 -0.798 0.490 RESID 53 (A): 0.277 -0.472 ----- 1.098 -2.642 -0.194 RESID 54 (G): -1.247 ----- ----- -0.028 ----- -0.171 RESID 55 (L): 0.171 -0.560 ----- 0.739 -2.188 -0.720 RESID 56 (T): -0.210 -0.159 ----- -1.274 -0.125 -0.516 RESID 57 (A): 2.917 -0.113 ----- -0.739 -0.981 0.312 RESID 58 (P): ----- 0.087 ----- -0.617 -0.254 ----- DATA CS_STAT_INFO N RMS: 3.233 ppm Count: 55 Average Difference: -1.060 +/- 3.082 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 63 Average Difference: -0.010 +/- 0.368 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: 1.048 ppm Count: 57 Average Difference: -0.196 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.883 ppm Count: 50 Average Difference: 0.382 +/- 1.862 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 55 Average Difference: -0.256 +/- 0.609 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.977 -3.566 RESID 2 (L): HA 4.434 4.434 4.819 -0.385 RESID 2 (L): CA 54.276 54.276 55.054 -0.778 RESID 2 (L): CB 42.199 42.199 42.971 -0.772 RESID 2 (L): H 8.389 8.389 8.547 -0.158 RESID 3 (I): N 130.539 130.539 124.126 6.413 RESID 3 (I): HA 4.927 4.927 4.200 0.727 RESID 3 (I): CA 60.154 60.154 61.342 -1.188 RESID 3 (I): CB 37.834 37.834 38.608 -0.774 RESID 3 (I): H 10.459 10.459 8.360 2.099 RESID 4 (L): N 123.187 123.187 125.482 -2.295 RESID 4 (L): HA 4.860 4.860 4.723 0.137 RESID 4 (L): CA 52.454 52.454 53.900 -1.446 RESID 4 (L): CB 46.599 46.599 45.056 1.543 RESID 4 (L): H 8.600 8.600 8.191 0.409 RESID 5 (T): N 116.018 116.018 114.352 1.666 RESID 5 (T): HA 5.507 5.507 4.742 0.765 RESID 5 (T): CA 60.401 60.401 61.311 -0.910 RESID 5 (T): CB 69.984 69.984 69.872 0.112 RESID 5 (T): H 9.416 9.416 8.240 1.176 RESID 6 (R): N 123.849 123.849 122.621 1.228 RESID 6 (R): HA 5.013 5.013 4.605 0.408 RESID 6 (R): CA 55.534 55.534 55.639 -0.105 RESID 6 (R): CB 38.783 38.783 32.607 6.176 RESID 6 (R): H 9.336 9.336 8.493 0.843 RESID 7 (K): N 123.068 123.068 122.423 0.645 RESID 7 (K): HA 5.099 5.099 4.616 0.483 RESID 7 (K): CA 54.070 54.070 54.946 -0.876 RESID 7 (K): CB 34.344 34.344 34.070 0.274 RESID 7 (K): H 9.381 9.381 8.262 1.119 RESID 8 (V): N 118.072 118.072 120.259 -2.187 RESID 8 (V): HA 3.304 3.304 3.956 -0.652 RESID 8 (V): CA 65.828 65.828 63.064 2.764 RESID 8 (V): CB 31.572 31.572 31.312 0.260 RESID 8 (V): H 7.682 7.682 8.289 -0.607 RESID 9 (G): N 115.704 115.704 114.915 0.789 RESID 9 (G): CA 44.535 44.535 44.889 -0.353 RESID 9 (G): H 9.252 9.252 8.970 0.282 RESID 10 (E): N 119.256 119.256 120.784 -1.528 RESID 10 (E): HA 4.887 4.887 4.860 0.027 RESID 10 (E): CA 55.758 55.758 54.082 1.676 RESID 10 (E): CB 32.851 32.851 31.797 1.054 RESID 10 (E): H 8.332 8.332 7.944 0.388 RESID 11 (S): N 112.505 112.505 114.637 -2.132 RESID 11 (S): HA 5.879 5.879 5.270 0.609 RESID 11 (S): CA 57.963 57.963 57.079 0.884 RESID 11 (S): CB 66.878 66.878 66.320 0.558 RESID 11 (S): H 8.661 8.661 8.505 0.156 RESID 12 (I): N 124.635 124.635 120.719 3.916 RESID 12 (I): HA 4.370 4.370 4.519 -0.149 RESID 12 (I): CA 59.939 59.939 60.063 -0.124 RESID 12 (I): CB 42.722 42.722 43.149 -0.427 RESID 12 (I): H 9.320 9.320 8.703 0.617 RESID 13 (N): N 126.113 126.113 120.348 5.765 RESID 13 (N): HA 4.989 4.989 5.305 -0.316 RESID 13 (N): CA 53.427 53.427 52.458 0.969 RESID 13 (N): CB 41.434 41.434 41.751 -0.317 RESID 13 (N): H 9.349 9.349 8.462 0.887 RESID 14 (I): N 123.849 123.849 121.167 2.682 RESID 14 (I): HA 4.459 4.459 4.450 0.009 RESID 14 (I): CA 60.566 60.566 60.636 -0.070 RESID 14 (I): CB 38.528 38.528 41.605 -3.078 RESID 14 (I): H 8.417 8.417 8.447 -0.030 RESID 15 (G): N 115.401 115.401 112.912 2.489 RESID 15 (G): CA 45.936 45.936 46.420 -0.484 RESID 15 (G): H 9.100 9.100 8.586 0.514 RESID 16 (D): N 120.669 120.669 121.722 -1.053 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.333 0.866 RESID 16 (D): CB 42.386 42.386 41.418 0.968 RESID 16 (D): H 8.754 8.754 8.267 0.487 RESID 17 (D): N 115.502 115.502 118.995 -3.493 RESID 17 (D): HA 4.737 4.737 4.776 -0.039 RESID 17 (D): CA 54.077 54.077 53.948 0.129 RESID 17 (D): CB 42.504 42.504 43.729 -1.225 RESID 17 (D): H 8.143 8.143 7.895 0.248 RESID 18 (I): N 118.662 118.662 120.045 -1.383 RESID 18 (I): HA 5.221 5.221 4.925 0.296 RESID 18 (I): CA 60.005 60.005 60.362 -0.357 RESID 18 (I): CB 39.650 39.650 42.020 -2.370 RESID 18 (I): H 7.177 7.177 7.682 -0.505 RESID 19 (T): N 122.983 122.983 121.074 1.909 RESID 19 (T): HA 5.119 5.119 5.121 -0.002 RESID 19 (T): CA 60.918 60.918 61.249 -0.331 RESID 19 (T): CB 71.715 71.715 72.159 -0.444 RESID 19 (T): H 8.953 8.953 8.680 0.273 RESID 20 (I): N 123.406 123.406 121.811 1.595 RESID 20 (I): HA 4.925 4.925 5.074 -0.149 RESID 20 (I): CA 58.854 58.854 58.930 -0.076 RESID 20 (I): CB 40.376 40.376 41.809 -1.433 RESID 20 (I): H 8.934 8.934 9.069 -0.135 RESID 21 (T): N 123.706 123.706 119.409 4.297 RESID 21 (T): HA 4.843 4.843 5.123 -0.280 RESID 21 (T): CA 61.530 61.530 61.294 0.236 RESID 21 (T): CB 71.954 71.954 72.567 -0.613 RESID 21 (T): H 9.413 9.413 8.942 0.471 RESID 22 (I): N 125.648 125.648 126.434 -0.786 RESID 22 (I): HA 4.110 4.110 4.543 -0.433 RESID 22 (I): CA 59.087 59.087 58.443 0.644 RESID 22 (I): CB 33.926 33.926 38.020 -4.094 RESID 22 (I): H 8.081 8.081 8.307 -0.226 RESID 23 (L): N 129.374 129.374 128.380 0.994 RESID 23 (L): HA 4.529 4.529 4.269 0.260 RESID 23 (L): CA 55.574 55.574 56.310 -0.736 RESID 23 (L): CB 42.685 42.685 41.910 0.775 RESID 23 (L): H 8.819 8.819 8.475 0.344 RESID 24 (G): N 104.611 104.611 103.452 1.159 RESID 24 (G): CA 45.905 45.905 44.847 1.058 RESID 24 (G): H 7.537 7.537 7.674 -0.137 RESID 25 (V): N 120.900 120.900 116.539 4.361 RESID 25 (V): HA 4.654 4.654 4.881 -0.227 RESID 25 (V): CA 61.477 61.477 58.774 2.703 RESID 25 (V): CB 35.740 35.740 35.455 0.285 RESID 25 (V): H 8.454 8.454 8.272 0.182 RESID 26 (S): N 121.619 121.619 117.986 3.633 RESID 26 (S): HA 4.676 4.676 4.607 0.069 RESID 26 (S): CA 56.360 56.360 58.129 -1.769 RESID 26 (S): CB 63.802 63.802 64.559 -0.757 RESID 26 (S): H 8.571 8.571 8.425 0.146 RESID 27 (G): N 118.284 118.284 116.519 1.765 RESID 27 (G): CA 47.415 47.415 46.642 0.773 RESID 27 (G): H 9.023 9.023 8.697 0.326 RESID 28 (Q): N 124.398 124.398 123.967 0.431 RESID 28 (Q): HA 4.290 4.290 4.488 -0.198 RESID 28 (Q): CA 55.212 55.212 55.554 -0.342 RESID 28 (Q): CB 29.553 29.553 29.624 -0.071 RESID 28 (Q): H 8.776 8.776 8.586 0.190 RESID 29 (Q): N 117.501 117.501 119.966 -2.465 RESID 29 (Q): HA 4.630 4.630 4.343 0.287 RESID 29 (Q): CA 55.294 55.294 55.724 -0.430 RESID 29 (Q): CB 31.682 31.682 30.251 1.431 RESID 29 (Q): H 8.289 8.289 7.853 0.436 RESID 30 (V): N 124.451 124.451 120.785 3.666 RESID 30 (V): HA 4.578 4.578 4.468 0.110 RESID 30 (V): CA 60.464 60.464 61.126 -0.662 RESID 30 (V): CB 34.413 34.413 34.109 0.304 RESID 30 (V): H 9.174 9.174 8.367 0.807 RESID 31 (R): N 128.251 128.251 128.124 0.127 RESID 31 (R): HA 4.637 4.637 4.385 0.252 RESID 31 (R): CA 55.501 55.501 55.915 -0.414 RESID 31 (R): CB 31.826 31.826 30.100 1.726 RESID 31 (R): H 8.765 8.765 8.398 0.367 RESID 32 (I): N 127.573 127.573 124.575 2.998 RESID 32 (I): HA 4.660 4.660 4.666 -0.006 RESID 32 (I): CA 59.568 59.568 59.887 -0.319 RESID 32 (I): CB 41.055 41.055 40.047 1.008 RESID 32 (I): H 8.949 8.949 7.980 0.969 RESID 33 (G): N 112.581 112.581 113.352 -0.771 RESID 33 (G): CA 44.594 44.594 43.538 1.056 RESID 33 (G): H 9.127 9.127 8.778 0.349 RESID 34 (I): N 124.726 124.726 120.946 3.780 RESID 34 (I): HA 4.830 4.830 4.703 0.127 RESID 34 (I): CA 60.950 60.950 60.187 0.763 RESID 34 (I): CB 41.304 41.304 42.311 -1.007 RESID 34 (I): H 9.599 9.599 8.375 1.224 RESID 35 (N): N 129.529 129.529 124.146 5.383 RESID 35 (N): HA 5.095 5.095 4.969 0.126 RESID 35 (N): CA 52.000 52.000 52.492 -0.492 RESID 35 (N): CB 40.148 40.148 40.298 -0.150 RESID 35 (N): H 9.035 9.035 8.859 0.176 RESID 36 (A): N 125.575 125.575 127.393 -1.818 RESID 36 (A): HA 5.060 5.060 5.175 -0.115 RESID 36 (A): CA 49.316 49.316 49.338 -0.022 RESID 36 (A): CB 19.898 19.898 21.079 -1.181 RESID 36 (A): H 8.231 8.231 8.113 0.118 RESID 37 (P): HA 4.412 4.412 4.528 -0.116 RESID 37 (P): CA 62.900 62.900 62.110 0.790 RESID 37 (P): CB 32.325 32.325 32.926 -0.601 RESID 38 (K): N 121.064 121.064 121.550 -0.486 RESID 38 (K): HA 3.793 3.793 4.094 -0.301 RESID 38 (K): CA 58.798 58.798 57.623 1.175 RESID 38 (K): CB 31.843 31.843 31.662 0.181 RESID 38 (K): H 8.555 8.555 8.562 -0.007 RESID 39 (D): N 113.867 113.867 117.756 -3.889 RESID 39 (D): HA 4.354 4.354 4.497 -0.143 RESID 39 (D): CA 53.955 53.955 55.508 -1.553 RESID 39 (D): CB 39.712 39.712 41.269 -1.556 RESID 39 (D): H 8.159 8.159 8.420 -0.261 RESID 40 (V): N 122.635 122.635 114.575 8.060 RESID 40 (V): HA 3.970 3.970 4.429 -0.459 RESID 40 (V): CA 61.806 61.806 59.792 2.014 RESID 40 (V): CB 31.972 31.972 35.170 -3.198 RESID 40 (V): H 8.050 8.050 7.518 0.532 RESID 41 (A): N 133.705 133.705 125.652 8.053 RESID 41 (A): HA 4.455 4.455 4.821 -0.366 RESID 41 (A): CA 52.144 52.144 51.215 0.929 RESID 41 (A): CB 18.921 18.921 19.837 -0.916 RESID 41 (A): H 8.917 8.917 8.283 0.634 RESID 42 (V): N 125.251 125.251 120.270 4.981 RESID 42 (V): HA 4.399 4.399 4.226 0.173 RESID 42 (V): CA 60.587 60.587 61.614 -1.027 RESID 42 (V): CB 33.572 33.572 33.304 0.268 RESID 42 (V): H 7.870 7.870 7.837 0.033 RESID 43 (H): N 118.702 118.702 124.063 -5.361 RESID 43 (H): HA 5.549 5.549 4.962 0.587 RESID 43 (H): CA 53.743 53.743 55.374 -1.631 RESID 43 (H): CB 37.784 37.784 31.804 5.980 RESID 43 (H): H 8.605 8.605 8.255 0.350 RESID 44 (R): N 121.777 121.777 121.214 0.563 RESID 44 (R): HA 3.959 3.959 4.399 -0.440 RESID 44 (R): CA 58.185 58.185 55.798 2.387 RESID 44 (R): H 8.395 8.395 8.694 -0.299 RESID 45 (E): N 125.983 125.983 121.928 4.055 RESID 45 (E): HA 4.409 4.409 4.152 0.257 RESID 45 (E): CA 59.887 59.887 59.768 0.119 RESID 45 (E): CB 29.944 29.944 29.805 0.139 RESID 45 (E): H 7.926 7.926 8.938 -1.012 RESID 46 (E): N 118.177 118.177 119.742 -1.565 RESID 46 (E): HA 4.251 4.251 4.196 0.055 RESID 46 (E): CA 58.573 58.573 58.925 -0.352 RESID 46 (E): CB 26.850 26.850 29.031 -2.181 RESID 46 (E): H 10.750 10.750 8.572 2.178 RESID 47 (I): N 122.609 122.609 119.168 3.441 RESID 47 (I): HA 3.740 3.740 3.873 -0.133 RESID 47 (I): CA 60.549 60.549 62.278 -1.729 RESID 47 (I): CB 34.717 34.717 36.934 -2.217 RESID 47 (I): H 7.166 7.166 7.803 -0.637 RESID 48 (Y): N 122.090 122.090 121.343 0.747 RESID 48 (Y): HA 3.612 3.612 3.921 -0.309 RESID 48 (Y): CA 62.310 62.310 61.172 1.138 RESID 48 (Y): CB 39.047 39.047 37.926 1.121 RESID 48 (Y): H 8.113 8.113 8.588 -0.475 RESID 49 (Q): N 114.980 114.980 116.338 -1.358 RESID 49 (Q): HA 3.844 3.844 3.688 0.156 RESID 49 (Q): CA 58.565 58.565 57.739 0.826 RESID 49 (Q): CB 28.103 28.103 28.192 -0.089 RESID 49 (Q): H 8.573 8.573 8.271 0.302 RESID 50 (R): N 120.374 120.374 120.172 0.202 RESID 50 (R): HA 3.964 3.964 4.067 -0.103 RESID 50 (R): CA 59.153 59.153 59.044 0.109 RESID 50 (R): CB 30.409 30.409 30.695 -0.286 RESID 50 (R): H 7.176 7.176 7.613 -0.437 RESID 51 (I): N 120.770 120.770 118.977 1.793 RESID 51 (I): HA 3.568 3.568 3.769 -0.201 RESID 51 (I): CA 64.674 64.674 63.978 0.696 RESID 51 (I): CB 38.079 38.079 37.587 0.492 RESID 51 (I): H 7.993 7.993 7.649 0.344 RESID 52 (Q): N 118.553 118.553 116.535 2.018 RESID 52 (Q): HA 3.787 3.787 4.283 -0.496 RESID 52 (Q): CA 57.453 57.453 55.722 1.731 RESID 52 (Q): CB 28.040 28.040 28.663 -0.623 RESID 52 (Q): H 7.927 7.927 7.502 0.425 RESID 53 (A): N 120.448 120.448 120.825 -0.377 RESID 53 (A): HA 4.159 4.159 4.623 -0.464 RESID 53 (A): CA 53.176 53.176 52.057 1.119 RESID 53 (A): CB 18.419 18.419 21.156 -2.737 RESID 53 (A): H 7.600 7.600 7.648 -0.048 RESID 54 (G): N 105.491 105.491 106.901 -1.410 RESID 54 (G): CA 45.517 45.517 45.160 0.357 RESID 54 (G): H 7.671 7.671 8.210 -0.539 RESID 55 (L): N 120.780 120.780 117.279 3.501 RESID 55 (L): HA 4.312 4.312 5.052 -0.740 RESID 55 (L): CA 54.840 54.840 54.408 0.432 RESID 55 (L): CB 42.133 42.133 44.126 -1.993 RESID 55 (L): H 7.640 7.640 8.275 -0.635 RESID 56 (T): N 113.308 113.308 109.859 3.449 RESID 56 (T): HA 4.271 4.271 4.678 -0.407 RESID 56 (T): CA 61.302 61.302 61.651 -0.349 RESID 56 (T): CB 69.901 69.901 69.906 -0.005 RESID 56 (T): H 7.788 7.788 8.619 -0.831 RESID 57 (A): N 127.382 127.382 123.418 3.964 RESID 57 (A): HA 4.508 4.508 4.596 -0.088 RESID 57 (A): CA 50.519 50.519 51.124 -0.605 RESID 57 (A): CB 18.234 18.234 18.720 -0.486 RESID 57 (A): H 8.072 8.072 7.739 0.333 RESID 58 (P): HA 4.315 4.315 4.410 -0.095 RESID 58 (P): CA 63.349 63.349 62.774 0.575 RESID 58 (P): CB 31.892 31.892 32.263 -0.371 N HA C CA CB H RESID 3 (I): 6.413 0.727 ----- -1.188 -0.774 2.099 RESID 4 (L): -2.295 0.137 ----- -1.446 1.543 0.409 RESID 5 (T): 1.666 0.765 ----- -0.910 0.112 1.176 RESID 6 (R): 1.228 0.408 ----- -0.105 6.176 0.843 RESID 7 (K): 0.645 0.483 ----- -0.876 0.274 1.119 RESID 8 (V): -2.187 -0.652 ----- 2.764 0.260 -0.607 RESID 9 (G): 0.789 ----- ----- -0.353 ----- 0.282 RESID 10 (E): -1.528 0.027 ----- 1.676 1.054 0.388 RESID 11 (S): -2.132 0.609 ----- 0.884 0.558 0.156 RESID 12 (I): 3.916 -0.149 ----- -0.124 -0.427 0.617 RESID 13 (N): 5.765 -0.316 ----- 0.969 -0.317 0.887 RESID 14 (I): 2.682 0.009 ----- -0.070 -3.078 -0.030 RESID 15 (G): 2.489 ----- ----- -0.484 ----- 0.514 RESID 16 (D): -1.053 0.205 ----- 0.866 0.968 0.487 RESID 17 (D): -3.493 -0.039 ----- 0.129 -1.225 0.248 RESID 18 (I): -1.383 0.296 ----- -0.357 -2.370 -0.505 RESID 19 (T): 1.909 -0.002 ----- -0.331 -0.444 0.273 RESID 20 (I): 1.595 -0.149 ----- -0.076 -1.433 -0.135 RESID 21 (T): 4.297 -0.280 ----- 0.236 -0.613 0.471 RESID 22 (I): -0.786 -0.433 ----- 0.644 -4.094 -0.226 RESID 23 (L): 0.994 0.260 ----- -0.736 0.775 0.344 RESID 24 (G): 1.159 ----- ----- 1.058 ----- -0.137 RESID 25 (V): 4.361 -0.227 ----- 2.703 0.285 0.182 RESID 26 (S): 3.633 0.069 ----- -1.769 -0.757 0.146 RESID 27 (G): 1.765 ----- ----- 0.773 ----- 0.326 RESID 28 (Q): 0.431 -0.198 ----- -0.342 -0.071 0.190 RESID 29 (Q): -2.465 0.287 ----- -0.430 1.431 0.436 RESID 30 (V): 3.666 0.110 ----- -0.662 0.304 0.807 RESID 31 (R): 0.127 0.252 ----- -0.414 1.726 0.367 RESID 32 (I): 2.998 -0.006 ----- -0.319 1.008 0.969 RESID 33 (G): -0.771 ----- ----- 1.056 ----- 0.349 RESID 34 (I): 3.780 0.127 ----- 0.763 -1.007 1.224 RESID 35 (N): 5.383 0.126 ----- -0.492 -0.150 0.176 RESID 36 (A): -1.818 -0.115 ----- -0.022 -1.181 0.118 RESID 37 (P): ----- -0.116 ----- 0.790 -0.601 ----- RESID 38 (K): -0.486 -0.301 ----- 1.175 0.181 -0.007 RESID 39 (D): -3.889 -0.143 ----- -1.553 -1.556 -0.261 RESID 40 (V): 8.060 -0.459 ----- 2.014 -3.198 0.532 RESID 41 (A): 8.053 -0.366 ----- 0.929 -0.916 0.634 RESID 42 (V): 4.981 0.173 ----- -1.027 0.268 0.033 RESID 43 (H): -5.361 0.587 ----- -1.631 5.980 0.350 RESID 44 (R): 0.563 -0.440 ----- 2.387 ----- -0.299 RESID 45 (E): 4.055 0.257 ----- 0.119 0.139 -1.012 RESID 46 (E): -1.565 0.055 ----- -0.352 -2.181 2.178 RESID 47 (I): 3.441 -0.133 ----- -1.729 -2.217 -0.637 RESID 48 (Y): 0.747 -0.309 ----- 1.138 1.121 -0.475 RESID 49 (Q): -1.358 0.156 ----- 0.826 -0.089 0.302 RESID 50 (R): 0.202 -0.103 ----- 0.109 -0.286 -0.437 RESID 51 (I): 1.793 -0.201 ----- 0.696 0.492 0.344 RESID 52 (Q): 2.018 -0.496 ----- 1.731 -0.623 0.425 RESID 53 (A): -0.377 -0.464 ----- 1.119 -2.737 -0.048 RESID 54 (G): -1.410 ----- ----- 0.357 ----- -0.539 RESID 55 (L): 3.501 -0.740 ----- 0.432 -1.993 -0.635 RESID 56 (T): 3.449 -0.407 ----- -0.349 -0.005 -0.831 RESID 57 (A): 3.964 -0.088 ----- -0.605 -0.486 0.333 RESID 58 (P): ----- -0.095 ----- 0.575 -0.371 ----- DATA CS_STAT_INFO N RMS: 3.229 ppm Count: 55 Average Difference: -1.247 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.002 +/- 0.356 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: 1.069 ppm Count: 57 Average Difference: -0.165 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.809 ppm Count: 50 Average Difference: 0.226 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 55 Average Difference: -0.250 +/- 0.621 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.769 -3.358 RESID 2 (L): HA 4.434 4.434 4.810 -0.376 RESID 2 (L): CA 54.276 54.276 55.114 -0.838 RESID 2 (L): CB 42.199 42.199 43.158 -0.959 RESID 2 (L): H 8.389 8.389 8.543 -0.154 RESID 3 (I): N 130.539 130.539 123.894 6.645 RESID 3 (I): HA 4.927 4.927 4.208 0.719 RESID 3 (I): CA 60.154 60.154 61.379 -1.225 RESID 3 (I): CB 37.834 37.834 38.574 -0.740 RESID 3 (I): H 10.459 10.459 8.353 2.106 RESID 4 (L): N 123.187 123.187 126.799 -3.612 RESID 4 (L): HA 4.860 4.860 4.638 0.222 RESID 4 (L): CA 52.454 52.454 53.740 -1.286 RESID 4 (L): CB 46.599 46.599 45.063 1.536 RESID 4 (L): H 8.600 8.600 8.111 0.489 RESID 5 (T): N 116.018 116.018 115.133 0.885 RESID 5 (T): HA 5.507 5.507 4.524 0.983 RESID 5 (T): CA 60.401 60.401 61.510 -1.109 RESID 5 (T): CB 69.984 69.984 69.699 0.285 RESID 5 (T): H 9.416 9.416 8.255 1.161 RESID 6 (R): N 123.849 123.849 122.339 1.510 RESID 6 (R): HA 5.013 5.013 4.564 0.449 RESID 6 (R): CA 55.534 55.534 55.088 0.446 RESID 6 (R): CB 38.783 38.783 32.261 6.522 RESID 6 (R): H 9.336 9.336 8.437 0.899 RESID 7 (K): N 123.068 123.068 123.557 -0.489 RESID 7 (K): HA 5.099 5.099 4.446 0.653 RESID 7 (K): CA 54.070 54.070 55.621 -1.551 RESID 7 (K): CB 34.344 34.344 33.220 1.124 RESID 7 (K): H 9.381 9.381 8.395 0.986 RESID 8 (V): N 118.072 118.072 119.391 -1.319 RESID 8 (V): HA 3.304 3.304 3.751 -0.447 RESID 8 (V): CA 65.828 65.828 63.166 2.662 RESID 8 (V): CB 31.572 31.572 31.700 -0.127 RESID 8 (V): H 7.682 7.682 8.171 -0.489 RESID 9 (G): N 115.704 115.704 113.956 1.748 RESID 9 (G): CA 44.535 44.535 44.967 -0.432 RESID 9 (G): H 9.252 9.252 9.294 -0.042 RESID 10 (E): N 119.256 119.256 120.918 -1.662 RESID 10 (E): HA 4.887 4.887 4.643 0.244 RESID 10 (E): CA 55.758 55.758 55.039 0.718 RESID 10 (E): CB 32.851 32.851 30.819 2.032 RESID 10 (E): H 8.332 8.332 7.950 0.382 RESID 11 (S): N 112.505 112.505 112.402 0.103 RESID 11 (S): HA 5.879 5.879 5.085 0.794 RESID 11 (S): CA 57.963 57.963 57.555 0.408 RESID 11 (S): CB 66.878 66.878 66.516 0.362 RESID 11 (S): H 8.661 8.661 8.375 0.286 RESID 12 (I): N 124.635 124.635 120.686 3.949 RESID 12 (I): HA 4.370 4.370 4.544 -0.174 RESID 12 (I): CA 59.939 59.939 59.800 0.139 RESID 12 (I): CB 42.722 42.722 42.638 0.084 RESID 12 (I): H 9.320 9.320 8.835 0.485 RESID 13 (N): N 126.113 126.113 119.963 6.150 RESID 13 (N): HA 4.989 4.989 5.050 -0.061 RESID 13 (N): CA 53.427 53.427 52.683 0.744 RESID 13 (N): CB 41.434 41.434 42.181 -0.747 RESID 13 (N): H 9.349 9.349 8.462 0.887 RESID 14 (I): N 123.849 123.849 121.078 2.771 RESID 14 (I): HA 4.459 4.459 4.464 -0.005 RESID 14 (I): CA 60.566 60.566 60.614 -0.048 RESID 14 (I): CB 38.528 38.528 41.659 -3.131 RESID 14 (I): H 8.417 8.417 8.401 0.016 RESID 15 (G): N 115.401 115.401 112.635 2.766 RESID 15 (G): CA 45.936 45.936 46.424 -0.488 RESID 15 (G): H 9.100 9.100 8.584 0.516 RESID 16 (D): N 120.669 120.669 121.679 -1.010 RESID 16 (D): HA 4.936 4.936 4.733 0.203 RESID 16 (D): CA 55.199 55.199 54.349 0.850 RESID 16 (D): CB 42.386 42.386 41.395 0.991 RESID 16 (D): H 8.754 8.754 8.272 0.482 RESID 17 (D): N 115.502 115.502 118.995 -3.493 RESID 17 (D): HA 4.737 4.737 4.777 -0.040 RESID 17 (D): CA 54.077 54.077 53.933 0.144 RESID 17 (D): CB 42.504 42.504 43.707 -1.203 RESID 17 (D): H 8.143 8.143 7.882 0.261 RESID 18 (I): N 118.662 118.662 120.001 -1.339 RESID 18 (I): HA 5.221 5.221 5.013 0.208 RESID 18 (I): CA 60.005 60.005 60.357 -0.352 RESID 18 (I): CB 39.650 39.650 42.103 -2.453 RESID 18 (I): H 7.177 7.177 7.660 -0.483 RESID 19 (T): N 122.983 122.983 121.088 1.895 RESID 19 (T): HA 5.119 5.119 4.983 0.136 RESID 19 (T): CA 60.918 60.918 61.394 -0.476 RESID 19 (T): CB 71.715 71.715 72.129 -0.414 RESID 19 (T): H 8.953 8.953 8.667 0.286 RESID 20 (I): N 123.406 123.406 121.771 1.635 RESID 20 (I): HA 4.925 4.925 4.982 -0.057 RESID 20 (I): CA 58.854 58.854 59.172 -0.318 RESID 20 (I): CB 40.376 40.376 42.176 -1.800 RESID 20 (I): H 8.934 8.934 9.114 -0.180 RESID 21 (T): N 123.706 123.706 120.570 3.136 RESID 21 (T): HA 4.843 4.843 4.859 -0.016 RESID 21 (T): CA 61.530 61.530 61.633 -0.103 RESID 21 (T): CB 71.954 71.954 71.676 0.278 RESID 21 (T): H 9.413 9.413 8.917 0.496 RESID 22 (I): N 125.648 125.648 129.158 -3.510 RESID 22 (I): HA 4.110 4.110 4.249 -0.139 RESID 22 (I): CA 59.087 59.087 59.351 -0.264 RESID 22 (I): CB 33.926 33.926 37.511 -3.584 RESID 22 (I): H 8.081 8.081 8.366 -0.285 RESID 23 (L): N 129.374 129.374 128.858 0.516 RESID 23 (L): HA 4.529 4.529 4.201 0.328 RESID 23 (L): CA 55.574 55.574 56.471 -0.897 RESID 23 (L): CB 42.685 42.685 41.912 0.773 RESID 23 (L): H 8.819 8.819 8.253 0.566 RESID 24 (G): N 104.611 104.611 103.735 0.876 RESID 24 (G): CA 45.905 45.905 44.676 1.229 RESID 24 (G): H 7.537 7.537 7.546 -0.009 RESID 25 (V): N 120.900 120.900 115.284 5.616 RESID 25 (V): HA 4.654 4.654 5.096 -0.442 RESID 25 (V): CA 61.477 61.477 58.866 2.611 RESID 25 (V): CB 35.740 35.740 35.949 -0.209 RESID 25 (V): H 8.454 8.454 8.337 0.117 RESID 26 (S): N 121.619 121.619 117.817 3.802 RESID 26 (S): HA 4.676 4.676 4.611 0.065 RESID 26 (S): CA 56.360 56.360 58.094 -1.734 RESID 26 (S): CB 63.802 63.802 64.593 -0.791 RESID 26 (S): H 8.571 8.571 8.661 -0.090 RESID 27 (G): N 118.284 118.284 116.645 1.639 RESID 27 (G): CA 47.415 47.415 46.938 0.477 RESID 27 (G): H 9.023 9.023 8.733 0.290 RESID 28 (Q): N 124.398 124.398 123.674 0.724 RESID 28 (Q): HA 4.290 4.290 4.498 -0.208 RESID 28 (Q): CA 55.212 55.212 55.284 -0.072 RESID 28 (Q): CB 29.553 29.553 30.158 -0.605 RESID 28 (Q): H 8.776 8.776 8.451 0.325 RESID 29 (Q): N 117.501 117.501 120.397 -2.896 RESID 29 (Q): HA 4.630 4.630 4.416 0.214 RESID 29 (Q): CA 55.294 55.294 56.189 -0.895 RESID 29 (Q): CB 31.682 31.682 30.242 1.440 RESID 29 (Q): H 8.289 8.289 7.915 0.374 RESID 30 (V): N 124.451 124.451 121.222 3.229 RESID 30 (V): HA 4.578 4.578 4.610 -0.032 RESID 30 (V): CA 60.464 60.464 61.484 -1.020 RESID 30 (V): CB 34.413 34.413 33.746 0.667 RESID 30 (V): H 9.174 9.174 8.402 0.772 RESID 31 (R): N 128.251 128.251 127.884 0.367 RESID 31 (R): HA 4.637 4.637 4.531 0.106 RESID 31 (R): CA 55.501 55.501 55.617 -0.116 RESID 31 (R): CB 31.826 31.826 30.990 0.836 RESID 31 (R): H 8.765 8.765 8.395 0.370 RESID 32 (I): N 127.573 127.573 124.497 3.076 RESID 32 (I): HA 4.660 4.660 4.695 -0.035 RESID 32 (I): CA 59.568 59.568 59.910 -0.342 RESID 32 (I): CB 41.055 41.055 40.237 0.818 RESID 32 (I): H 8.949 8.949 8.469 0.480 RESID 33 (G): N 112.581 112.581 115.026 -2.445 RESID 33 (G): CA 44.594 44.594 43.315 1.279 RESID 33 (G): H 9.127 9.127 9.067 0.060 RESID 34 (I): N 124.726 124.726 120.754 3.972 RESID 34 (I): HA 4.830 4.830 4.680 0.150 RESID 34 (I): CA 60.950 60.950 60.188 0.762 RESID 34 (I): CB 41.304 41.304 42.304 -1.000 RESID 34 (I): H 9.599 9.599 8.305 1.294 RESID 35 (N): N 129.529 129.529 124.106 5.423 RESID 35 (N): HA 5.095 5.095 4.978 0.117 RESID 35 (N): CA 52.000 52.000 52.414 -0.414 RESID 35 (N): CB 40.148 40.148 40.334 -0.186 RESID 35 (N): H 9.035 9.035 8.854 0.181 RESID 36 (A): N 125.575 125.575 127.882 -2.307 RESID 36 (A): HA 5.060 5.060 5.179 -0.119 RESID 36 (A): CA 49.316 49.316 49.411 -0.095 RESID 36 (A): CB 19.898 19.898 20.991 -1.093 RESID 36 (A): H 8.231 8.231 8.130 0.101 RESID 37 (P): HA 4.412 4.412 4.526 -0.114 RESID 37 (P): CA 62.900 62.900 62.138 0.762 RESID 37 (P): CB 32.325 32.325 32.680 -0.355 RESID 38 (K): N 121.064 121.064 121.817 -0.753 RESID 38 (K): HA 3.793 3.793 4.057 -0.264 RESID 38 (K): CA 58.798 58.798 57.707 1.091 RESID 38 (K): CB 31.843 31.843 31.750 0.093 RESID 38 (K): H 8.555 8.555 8.457 0.098 RESID 39 (D): N 113.867 113.867 118.715 -4.848 RESID 39 (D): HA 4.354 4.354 4.499 -0.145 RESID 39 (D): CA 53.955 53.955 54.787 -0.832 RESID 39 (D): CB 39.712 39.712 41.119 -1.407 RESID 39 (D): H 8.159 8.159 8.215 -0.056 RESID 40 (V): N 122.635 122.635 114.391 8.244 RESID 40 (V): HA 3.970 3.970 4.467 -0.497 RESID 40 (V): CA 61.806 61.806 59.805 2.001 RESID 40 (V): CB 31.972 31.972 35.487 -3.515 RESID 40 (V): H 8.050 8.050 7.455 0.595 RESID 41 (A): N 133.705 133.705 125.615 8.090 RESID 41 (A): HA 4.455 4.455 4.842 -0.387 RESID 41 (A): CA 52.144 52.144 51.208 0.936 RESID 41 (A): CB 18.921 18.921 19.902 -0.981 RESID 41 (A): H 8.917 8.917 8.296 0.621 RESID 42 (V): N 125.251 125.251 120.204 5.047 RESID 42 (V): HA 4.399 4.399 4.230 0.169 RESID 42 (V): CA 60.587 60.587 61.665 -1.078 RESID 42 (V): CB 33.572 33.572 33.252 0.320 RESID 42 (V): H 7.870 7.870 7.825 0.045 RESID 43 (H): N 118.702 118.702 124.709 -6.007 RESID 43 (H): HA 5.549 5.549 4.893 0.656 RESID 43 (H): CA 53.743 53.743 55.347 -1.604 RESID 43 (H): CB 37.784 37.784 31.722 6.062 RESID 43 (H): H 8.605 8.605 8.292 0.313 RESID 44 (R): N 121.777 121.777 121.719 0.058 RESID 44 (R): HA 3.959 3.959 4.327 -0.368 RESID 44 (R): CA 58.185 58.185 56.085 2.100 RESID 44 (R): H 8.395 8.395 8.702 -0.307 RESID 45 (E): N 125.983 125.983 122.605 3.378 RESID 45 (E): HA 4.409 4.409 4.172 0.237 RESID 45 (E): CA 59.887 59.887 59.693 0.194 RESID 45 (E): CB 29.944 29.944 29.823 0.121 RESID 45 (E): H 7.926 7.926 9.004 -1.078 RESID 46 (E): N 118.177 118.177 116.832 1.345 RESID 46 (E): HA 4.251 4.251 4.247 0.004 RESID 46 (E): CA 58.573 58.573 58.017 0.556 RESID 46 (E): CB 26.850 26.850 29.291 -2.441 RESID 46 (E): H 10.750 10.750 8.690 2.060 RESID 47 (I): N 122.609 122.609 119.354 3.255 RESID 47 (I): HA 3.740 3.740 4.137 -0.397 RESID 47 (I): CA 60.549 60.549 60.888 -0.339 RESID 47 (I): CB 34.717 34.717 38.784 -4.067 RESID 47 (I): H 7.166 7.166 7.600 -0.434 RESID 48 (Y): N 122.090 122.090 121.723 0.367 RESID 48 (Y): HA 3.612 3.612 3.954 -0.342 RESID 48 (Y): CA 62.310 62.310 61.097 1.213 RESID 48 (Y): CB 39.047 39.047 38.130 0.917 RESID 48 (Y): H 8.113 8.113 8.839 -0.726 RESID 49 (Q): N 114.980 114.980 116.629 -1.649 RESID 49 (Q): HA 3.844 3.844 3.714 0.130 RESID 49 (Q): CA 58.565 58.565 57.796 0.769 RESID 49 (Q): CB 28.103 28.103 28.484 -0.381 RESID 49 (Q): H 8.573 8.573 7.971 0.602 RESID 50 (R): N 120.374 120.374 120.054 0.320 RESID 50 (R): HA 3.964 3.964 4.149 -0.185 RESID 50 (R): CA 59.153 59.153 58.637 0.516 RESID 50 (R): CB 30.409 30.409 30.696 -0.287 RESID 50 (R): H 7.176 7.176 7.588 -0.412 RESID 51 (I): N 120.770 120.770 119.121 1.649 RESID 51 (I): HA 3.568 3.568 3.761 -0.193 RESID 51 (I): CA 64.674 64.674 63.909 0.765 RESID 51 (I): CB 38.079 38.079 37.592 0.487 RESID 51 (I): H 7.993 7.993 7.529 0.464 RESID 52 (Q): N 118.553 118.553 116.478 2.075 RESID 52 (Q): HA 3.787 3.787 4.277 -0.490 RESID 52 (Q): CA 57.453 57.453 55.678 1.776 RESID 52 (Q): CB 28.040 28.040 28.656 -0.616 RESID 52 (Q): H 7.927 7.927 7.470 0.457 RESID 53 (A): N 120.448 120.448 120.918 -0.470 RESID 53 (A): HA 4.159 4.159 4.611 -0.452 RESID 53 (A): CA 53.176 53.176 52.063 1.113 RESID 53 (A): CB 18.419 18.419 21.080 -2.661 RESID 53 (A): H 7.600 7.600 7.618 -0.018 RESID 54 (G): N 105.491 105.491 108.058 -2.567 RESID 54 (G): CA 45.517 45.517 45.553 -0.036 RESID 54 (G): H 7.671 7.671 8.187 -0.516 RESID 55 (L): N 120.780 120.780 118.028 2.752 RESID 55 (L): HA 4.312 4.312 4.763 -0.451 RESID 55 (L): CA 54.840 54.840 54.176 0.664 RESID 55 (L): CB 42.133 42.133 43.188 -1.055 RESID 55 (L): H 7.640 7.640 7.992 -0.352 RESID 56 (T): N 113.308 113.308 110.431 2.877 RESID 56 (T): HA 4.271 4.271 4.551 -0.280 RESID 56 (T): CA 61.302 61.302 62.012 -0.710 RESID 56 (T): CB 69.901 69.901 69.486 0.415 RESID 56 (T): H 7.788 7.788 8.005 -0.217 RESID 57 (A): N 127.382 127.382 124.300 3.082 RESID 57 (A): HA 4.508 4.508 4.321 0.187 RESID 57 (A): CA 50.519 50.519 52.751 -2.232 RESID 57 (A): CB 18.234 18.234 17.282 0.952 RESID 57 (A): H 8.072 8.072 8.052 0.020 RESID 58 (P): HA 4.315 4.315 4.427 -0.112 RESID 58 (P): CA 63.349 63.349 62.506 0.843 RESID 58 (P): CB 31.892 31.892 31.898 -0.005 N HA C CA CB H RESID 3 (I): 6.645 0.719 ----- -1.225 -0.740 2.106 RESID 4 (L): -3.612 0.222 ----- -1.286 1.536 0.489 RESID 5 (T): 0.885 0.983 ----- -1.109 0.285 1.161 RESID 6 (R): 1.510 0.449 ----- 0.446 6.522 0.899 RESID 7 (K): -0.489 0.653 ----- -1.551 1.124 0.986 RESID 8 (V): -1.319 -0.447 ----- 2.662 -0.127 -0.489 RESID 9 (G): 1.748 ----- ----- -0.432 ----- -0.042 RESID 10 (E): -1.662 0.244 ----- 0.718 2.032 0.382 RESID 11 (S): 0.103 0.794 ----- 0.408 0.362 0.286 RESID 12 (I): 3.949 -0.174 ----- 0.139 0.084 0.485 RESID 13 (N): 6.150 -0.061 ----- 0.744 -0.747 0.887 RESID 14 (I): 2.771 -0.005 ----- -0.048 -3.131 0.016 RESID 15 (G): 2.766 ----- ----- -0.488 ----- 0.516 RESID 16 (D): -1.010 0.203 ----- 0.850 0.991 0.482 RESID 17 (D): -3.493 -0.040 ----- 0.144 -1.203 0.261 RESID 18 (I): -1.339 0.208 ----- -0.352 -2.453 -0.483 RESID 19 (T): 1.895 0.136 ----- -0.476 -0.414 0.286 RESID 20 (I): 1.635 -0.057 ----- -0.318 -1.800 -0.180 RESID 21 (T): 3.136 -0.016 ----- -0.103 0.278 0.496 RESID 22 (I): -3.510 -0.139 ----- -0.264 -3.584 -0.285 RESID 23 (L): 0.516 0.328 ----- -0.897 0.773 0.566 RESID 24 (G): 0.876 ----- ----- 1.229 ----- -0.009 RESID 25 (V): 5.616 -0.442 ----- 2.611 -0.209 0.117 RESID 26 (S): 3.802 0.065 ----- -1.734 -0.791 -0.090 RESID 27 (G): 1.639 ----- ----- 0.477 ----- 0.290 RESID 28 (Q): 0.724 -0.208 ----- -0.072 -0.605 0.325 RESID 29 (Q): -2.896 0.214 ----- -0.895 1.440 0.374 RESID 30 (V): 3.229 -0.032 ----- -1.020 0.667 0.772 RESID 31 (R): 0.367 0.106 ----- -0.116 0.836 0.370 RESID 32 (I): 3.076 -0.035 ----- -0.342 0.818 0.480 RESID 33 (G): -2.445 ----- ----- 1.279 ----- 0.060 RESID 34 (I): 3.972 0.150 ----- 0.762 -1.000 1.294 RESID 35 (N): 5.423 0.117 ----- -0.414 -0.186 0.181 RESID 36 (A): -2.307 -0.119 ----- -0.095 -1.093 0.101 RESID 37 (P): ----- -0.114 ----- 0.762 -0.355 ----- RESID 38 (K): -0.753 -0.264 ----- 1.091 0.093 0.098 RESID 39 (D): -4.848 -0.145 ----- -0.832 -1.407 -0.056 RESID 40 (V): 8.244 -0.497 ----- 2.001 -3.515 0.595 RESID 41 (A): 8.090 -0.387 ----- 0.936 -0.981 0.621 RESID 42 (V): 5.047 0.169 ----- -1.078 0.320 0.045 RESID 43 (H): -6.007 0.656 ----- -1.604 6.062 0.313 RESID 44 (R): 0.058 -0.368 ----- 2.100 ----- -0.307 RESID 45 (E): 3.378 0.237 ----- 0.194 0.121 -1.078 RESID 46 (E): 1.345 0.004 ----- 0.556 -2.441 2.060 RESID 47 (I): 3.255 -0.397 ----- -0.339 -4.067 -0.434 RESID 48 (Y): 0.367 -0.342 ----- 1.213 0.917 -0.726 RESID 49 (Q): -1.649 0.130 ----- 0.769 -0.381 0.602 RESID 50 (R): 0.320 -0.185 ----- 0.516 -0.287 -0.412 RESID 51 (I): 1.649 -0.193 ----- 0.765 0.487 0.464 RESID 52 (Q): 2.075 -0.490 ----- 1.776 -0.616 0.457 RESID 53 (A): -0.470 -0.452 ----- 1.113 -2.661 -0.018 RESID 54 (G): -2.567 ----- ----- -0.036 ----- -0.516 RESID 55 (L): 2.752 -0.451 ----- 0.664 -1.055 -0.352 RESID 56 (T): 2.877 -0.280 ----- -0.710 0.415 -0.217 RESID 57 (A): 3.082 0.187 ----- -2.232 0.952 0.020 RESID 58 (P): ----- -0.112 ----- 0.843 -0.005 ----- DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 55 Average Difference: -1.113 +/- 3.172 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 63 Average Difference: -0.033 +/- 0.360 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: 1.063 ppm Count: 57 Average Difference: -0.120 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.901 ppm Count: 50 Average Difference: 0.194 +/- 1.910 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 55 Average Difference: -0.256 +/- 0.589 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.201 -3.790 RESID 2 (L): HA 4.434 4.434 4.821 -0.387 RESID 2 (L): CA 54.276 54.276 55.064 -0.788 RESID 2 (L): CB 42.199 42.199 42.988 -0.789 RESID 2 (L): H 8.389 8.389 8.553 -0.164 RESID 3 (I): N 130.539 130.539 124.185 6.354 RESID 3 (I): HA 4.927 4.927 4.216 0.711 RESID 3 (I): CA 60.154 60.154 61.313 -1.159 RESID 3 (I): CB 37.834 37.834 38.622 -0.788 RESID 3 (I): H 10.459 10.459 8.368 2.091 RESID 4 (L): N 123.187 123.187 125.447 -2.260 RESID 4 (L): HA 4.860 4.860 4.734 0.126 RESID 4 (L): CA 52.454 52.454 53.867 -1.413 RESID 4 (L): CB 46.599 46.599 45.084 1.515 RESID 4 (L): H 8.600 8.600 8.199 0.401 RESID 5 (T): N 116.018 116.018 114.129 1.889 RESID 5 (T): HA 5.507 5.507 4.615 0.892 RESID 5 (T): CA 60.401 60.401 61.323 -0.922 RESID 5 (T): CB 69.984 69.984 69.818 0.166 RESID 5 (T): H 9.416 9.416 8.211 1.205 RESID 6 (R): N 123.849 123.849 122.860 0.989 RESID 6 (R): HA 5.013 5.013 4.808 0.205 RESID 6 (R): CA 55.534 55.534 54.831 0.703 RESID 6 (R): CB 38.783 38.783 32.752 6.031 RESID 6 (R): H 9.336 9.336 8.451 0.885 RESID 7 (K): N 123.068 123.068 122.793 0.275 RESID 7 (K): HA 5.099 5.099 4.434 0.665 RESID 7 (K): CA 54.070 54.070 55.662 -1.592 RESID 7 (K): CB 34.344 34.344 34.186 0.158 RESID 7 (K): H 9.381 9.381 9.207 0.174 RESID 8 (V): N 118.072 118.072 119.669 -1.597 RESID 8 (V): HA 3.304 3.304 3.904 -0.600 RESID 8 (V): CA 65.828 65.828 63.301 2.527 RESID 8 (V): CB 31.572 31.572 31.363 0.209 RESID 8 (V): H 7.682 7.682 8.196 -0.514 RESID 9 (G): N 115.704 115.704 114.766 0.938 RESID 9 (G): CA 44.535 44.535 44.844 -0.309 RESID 9 (G): H 9.252 9.252 9.263 -0.011 RESID 10 (E): N 119.256 119.256 120.511 -1.255 RESID 10 (E): HA 4.887 4.887 4.625 0.262 RESID 10 (E): CA 55.758 55.758 55.471 0.287 RESID 10 (E): CB 32.851 32.851 31.178 1.673 RESID 10 (E): H 8.332 8.332 8.075 0.257 RESID 11 (S): N 112.505 112.505 112.376 0.129 RESID 11 (S): HA 5.879 5.879 5.153 0.726 RESID 11 (S): CA 57.963 57.963 57.488 0.475 RESID 11 (S): CB 66.878 66.878 66.383 0.494 RESID 11 (S): H 8.661 8.661 8.373 0.288 RESID 12 (I): N 124.635 124.635 120.591 4.044 RESID 12 (I): HA 4.370 4.370 4.544 -0.174 RESID 12 (I): CA 59.939 59.939 59.758 0.181 RESID 12 (I): CB 42.722 42.722 42.622 0.100 RESID 12 (I): H 9.320 9.320 8.844 0.476 RESID 13 (N): N 126.113 126.113 119.932 6.181 RESID 13 (N): HA 4.989 4.989 5.034 -0.045 RESID 13 (N): CA 53.427 53.427 52.668 0.759 RESID 13 (N): CB 41.434 41.434 42.183 -0.749 RESID 13 (N): H 9.349 9.349 8.458 0.891 RESID 14 (I): N 123.849 123.849 121.215 2.634 RESID 14 (I): HA 4.459 4.459 4.459 -0.000 RESID 14 (I): CA 60.566 60.566 60.619 -0.053 RESID 14 (I): CB 38.528 38.528 41.655 -3.127 RESID 14 (I): H 8.417 8.417 8.401 0.016 RESID 15 (G): N 115.401 115.401 113.155 2.246 RESID 15 (G): CA 45.936 45.936 46.142 -0.206 RESID 15 (G): H 9.100 9.100 8.578 0.522 RESID 16 (D): N 120.669 120.669 120.825 -0.156 RESID 16 (D): HA 4.936 4.936 4.689 0.247 RESID 16 (D): CA 55.199 55.199 54.111 1.088 RESID 16 (D): CB 42.386 42.386 41.416 0.970 RESID 16 (D): H 8.754 8.754 8.338 0.416 RESID 17 (D): N 115.502 115.502 119.902 -4.400 RESID 17 (D): HA 4.737 4.737 4.860 -0.123 RESID 17 (D): CA 54.077 54.077 53.962 0.114 RESID 17 (D): CB 42.504 42.504 43.962 -1.458 RESID 17 (D): H 8.143 8.143 7.941 0.202 RESID 18 (I): N 118.662 118.662 119.926 -1.264 RESID 18 (I): HA 5.221 5.221 5.070 0.151 RESID 18 (I): CA 60.005 60.005 60.304 -0.299 RESID 18 (I): CB 39.650 39.650 42.108 -2.458 RESID 18 (I): H 7.177 7.177 7.630 -0.453 RESID 19 (T): N 122.983 122.983 120.943 2.040 RESID 19 (T): HA 5.119 5.119 4.996 0.123 RESID 19 (T): CA 60.918 60.918 61.556 -0.638 RESID 19 (T): CB 71.715 71.715 72.461 -0.746 RESID 19 (T): H 8.953 8.953 8.739 0.214 RESID 20 (I): N 123.406 123.406 121.750 1.656 RESID 20 (I): HA 4.925 4.925 4.931 -0.006 RESID 20 (I): CA 58.854 58.854 59.366 -0.512 RESID 20 (I): CB 40.376 40.376 42.235 -1.859 RESID 20 (I): H 8.934 8.934 9.131 -0.197 RESID 21 (T): N 123.706 123.706 120.722 2.984 RESID 21 (T): HA 4.843 4.843 4.895 -0.052 RESID 21 (T): CA 61.530 61.530 61.724 -0.194 RESID 21 (T): CB 71.954 71.954 71.718 0.237 RESID 21 (T): H 9.413 9.413 8.827 0.586 RESID 22 (I): N 125.648 125.648 129.230 -3.582 RESID 22 (I): HA 4.110 4.110 4.258 -0.148 RESID 22 (I): CA 59.087 59.087 59.236 -0.149 RESID 22 (I): CB 33.926 33.926 37.564 -3.638 RESID 22 (I): H 8.081 8.081 8.317 -0.236 RESID 23 (L): N 129.374 129.374 129.008 0.366 RESID 23 (L): HA 4.529 4.529 4.253 0.276 RESID 23 (L): CA 55.574 55.574 56.166 -0.592 RESID 23 (L): CB 42.685 42.685 41.974 0.711 RESID 23 (L): H 8.819 8.819 8.285 0.534 RESID 24 (G): N 104.611 104.611 104.488 0.123 RESID 24 (G): CA 45.905 45.905 44.779 1.125 RESID 24 (G): H 7.537 7.537 7.594 -0.057 RESID 25 (V): N 120.900 120.900 115.665 5.235 RESID 25 (V): HA 4.654 4.654 4.965 -0.311 RESID 25 (V): CA 61.477 61.477 59.473 2.004 RESID 25 (V): CB 35.740 35.740 35.594 0.146 RESID 25 (V): H 8.454 8.454 8.273 0.181 RESID 26 (S): N 121.619 121.619 117.577 4.042 RESID 26 (S): HA 4.676 4.676 4.663 0.013 RESID 26 (S): CA 56.360 56.360 58.093 -1.733 RESID 26 (S): CB 63.802 63.802 64.318 -0.516 RESID 26 (S): H 8.571 8.571 8.667 -0.096 RESID 27 (G): N 118.284 118.284 114.869 3.415 RESID 27 (G): CA 47.415 47.415 46.512 0.903 RESID 27 (G): H 9.023 9.023 8.526 0.497 RESID 28 (Q): N 124.398 124.398 124.114 0.284 RESID 28 (Q): HA 4.290 4.290 4.489 -0.199 RESID 28 (Q): CA 55.212 55.212 55.479 -0.267 RESID 28 (Q): CB 29.553 29.553 29.505 0.049 RESID 28 (Q): H 8.776 8.776 8.614 0.162 RESID 29 (Q): N 117.501 117.501 120.207 -2.706 RESID 29 (Q): HA 4.630 4.630 4.327 0.303 RESID 29 (Q): CA 55.294 55.294 55.962 -0.667 RESID 29 (Q): CB 31.682 31.682 30.000 1.682 RESID 29 (Q): H 8.289 8.289 7.601 0.688 RESID 30 (V): N 124.451 124.451 120.965 3.486 RESID 30 (V): HA 4.578 4.578 4.471 0.107 RESID 30 (V): CA 60.464 60.464 61.611 -1.147 RESID 30 (V): CB 34.413 34.413 33.974 0.439 RESID 30 (V): H 9.174 9.174 8.361 0.813 RESID 31 (R): N 128.251 128.251 127.876 0.375 RESID 31 (R): HA 4.637 4.637 4.506 0.131 RESID 31 (R): CA 55.501 55.501 55.830 -0.329 RESID 31 (R): CB 31.826 31.826 30.808 1.018 RESID 31 (R): H 8.765 8.765 8.306 0.459 RESID 32 (I): N 127.573 127.573 125.103 2.470 RESID 32 (I): HA 4.660 4.660 4.577 0.083 RESID 32 (I): CA 59.568 59.568 60.047 -0.479 RESID 32 (I): CB 41.055 41.055 39.707 1.348 RESID 32 (I): H 8.949 8.949 8.406 0.543 RESID 33 (G): N 112.581 112.581 115.559 -2.978 RESID 33 (G): CA 44.594 44.594 43.484 1.110 RESID 33 (G): H 9.127 9.127 9.009 0.118 RESID 34 (I): N 124.726 124.726 121.035 3.691 RESID 34 (I): HA 4.830 4.830 4.631 0.199 RESID 34 (I): CA 60.950 60.950 60.203 0.747 RESID 34 (I): CB 41.304 41.304 42.137 -0.833 RESID 34 (I): H 9.599 9.599 8.280 1.319 RESID 35 (N): N 129.529 129.529 124.130 5.399 RESID 35 (N): HA 5.095 5.095 4.971 0.124 RESID 35 (N): CA 52.000 52.000 52.513 -0.513 RESID 35 (N): CB 40.148 40.148 40.389 -0.241 RESID 35 (N): H 9.035 9.035 8.756 0.279 RESID 36 (A): N 125.575 125.575 127.806 -2.231 RESID 36 (A): HA 5.060 5.060 5.224 -0.164 RESID 36 (A): CA 49.316 49.316 49.392 -0.075 RESID 36 (A): CB 19.898 19.898 21.045 -1.147 RESID 36 (A): H 8.231 8.231 8.130 0.101 RESID 37 (P): HA 4.412 4.412 4.527 -0.115 RESID 37 (P): CA 62.900 62.900 62.141 0.759 RESID 37 (P): CB 32.325 32.325 32.697 -0.372 RESID 38 (K): N 121.064 121.064 121.761 -0.697 RESID 38 (K): HA 3.793 3.793 4.056 -0.263 RESID 38 (K): CA 58.798 58.798 57.719 1.079 RESID 38 (K): CB 31.843 31.843 31.747 0.096 RESID 38 (K): H 8.555 8.555 8.454 0.101 RESID 39 (D): N 113.867 113.867 118.696 -4.829 RESID 39 (D): HA 4.354 4.354 4.503 -0.149 RESID 39 (D): CA 53.955 53.955 54.735 -0.780 RESID 39 (D): CB 39.712 39.712 41.111 -1.399 RESID 39 (D): H 8.159 8.159 8.215 -0.056 RESID 40 (V): N 122.635 122.635 114.430 8.205 RESID 40 (V): HA 3.970 3.970 4.465 -0.495 RESID 40 (V): CA 61.806 61.806 59.791 2.015 RESID 40 (V): CB 31.972 31.972 35.482 -3.510 RESID 40 (V): H 8.050 8.050 7.451 0.599 RESID 41 (A): N 133.705 133.705 125.576 8.129 RESID 41 (A): HA 4.455 4.455 4.870 -0.415 RESID 41 (A): CA 52.144 52.144 51.069 1.075 RESID 41 (A): CB 18.921 18.921 19.838 -0.917 RESID 41 (A): H 8.917 8.917 8.337 0.580 RESID 42 (V): N 125.251 125.251 119.959 5.292 RESID 42 (V): HA 4.399 4.399 4.276 0.123 RESID 42 (V): CA 60.587 60.587 61.304 -0.717 RESID 42 (V): CB 33.572 33.572 33.191 0.382 RESID 42 (V): H 7.870 7.870 7.907 -0.037 RESID 43 (H): N 118.702 118.702 123.619 -4.917 RESID 43 (H): HA 5.549 5.549 4.881 0.668 RESID 43 (H): CA 53.743 53.743 55.342 -1.599 RESID 43 (H): CB 37.784 37.784 31.871 5.913 RESID 43 (H): H 8.605 8.605 8.361 0.244 RESID 44 (R): N 121.777 121.777 121.429 0.348 RESID 44 (R): HA 3.959 3.959 4.388 -0.429 RESID 44 (R): CA 58.185 58.185 55.941 2.244 RESID 44 (R): H 8.395 8.395 8.701 -0.306 RESID 45 (E): N 125.983 125.983 122.162 3.821 RESID 45 (E): HA 4.409 4.409 4.162 0.247 RESID 45 (E): CA 59.887 59.887 59.561 0.326 RESID 45 (E): CB 29.944 29.944 29.817 0.127 RESID 45 (E): H 7.926 7.926 8.972 -1.046 RESID 46 (E): N 118.177 118.177 116.793 1.384 RESID 46 (E): HA 4.251 4.251 4.252 -0.001 RESID 46 (E): CA 58.573 58.573 57.980 0.593 RESID 46 (E): CB 26.850 26.850 29.301 -2.451 RESID 46 (E): H 10.750 10.750 8.693 2.057 RESID 47 (I): N 122.609 122.609 119.055 3.554 RESID 47 (I): HA 3.740 3.740 4.165 -0.425 RESID 47 (I): CA 60.549 60.549 60.706 -0.157 RESID 47 (I): CB 34.717 34.717 39.131 -4.414 RESID 47 (I): H 7.166 7.166 7.578 -0.412 RESID 48 (Y): N 122.090 122.090 121.831 0.259 RESID 48 (Y): HA 3.612 3.612 3.942 -0.330 RESID 48 (Y): CA 62.310 62.310 61.156 1.154 RESID 48 (Y): CB 39.047 39.047 38.173 0.874 RESID 48 (Y): H 8.113 8.113 8.752 -0.639 RESID 49 (Q): N 114.980 114.980 116.577 -1.597 RESID 49 (Q): HA 3.844 3.844 3.724 0.120 RESID 49 (Q): CA 58.565 58.565 57.812 0.753 RESID 49 (Q): CB 28.103 28.103 28.509 -0.406 RESID 49 (Q): H 8.573 8.573 8.011 0.562 RESID 50 (R): N 120.374 120.374 119.972 0.402 RESID 50 (R): HA 3.964 3.964 4.174 -0.210 RESID 50 (R): CA 59.153 59.153 58.524 0.629 RESID 50 (R): CB 30.409 30.409 30.771 -0.362 RESID 50 (R): H 7.176 7.176 7.644 -0.468 RESID 51 (I): N 120.770 120.770 119.290 1.480 RESID 51 (I): HA 3.568 3.568 3.757 -0.189 RESID 51 (I): CA 64.674 64.674 63.894 0.780 RESID 51 (I): CB 38.079 38.079 37.578 0.501 RESID 51 (I): H 7.993 7.993 7.497 0.496 RESID 52 (Q): N 118.553 118.553 116.522 2.031 RESID 52 (Q): HA 3.787 3.787 4.278 -0.491 RESID 52 (Q): CA 57.453 57.453 55.662 1.791 RESID 52 (Q): CB 28.040 28.040 28.653 -0.613 RESID 52 (Q): H 7.927 7.927 7.491 0.436 RESID 53 (A): N 120.448 120.448 120.854 -0.406 RESID 53 (A): HA 4.159 4.159 4.642 -0.483 RESID 53 (A): CA 53.176 53.176 52.081 1.095 RESID 53 (A): CB 18.419 18.419 21.233 -2.814 RESID 53 (A): H 7.600 7.600 7.700 -0.100 RESID 54 (G): N 105.491 105.491 107.437 -1.946 RESID 54 (G): CA 45.517 45.517 45.271 0.246 RESID 54 (G): H 7.671 7.671 8.084 -0.413 RESID 55 (L): N 120.780 120.780 117.692 3.088 RESID 55 (L): HA 4.312 4.312 4.879 -0.567 RESID 55 (L): CA 54.840 54.840 54.711 0.129 RESID 55 (L): CB 42.133 42.133 43.808 -1.675 RESID 55 (L): H 7.640 7.640 8.108 -0.468 RESID 56 (T): N 113.308 113.308 112.520 0.788 RESID 56 (T): HA 4.271 4.271 4.552 -0.281 RESID 56 (T): CA 61.302 61.302 62.666 -1.363 RESID 56 (T): CB 69.901 69.901 69.555 0.347 RESID 56 (T): H 7.788 7.788 8.630 -0.842 RESID 57 (A): N 127.382 127.382 123.328 4.054 RESID 57 (A): HA 4.508 4.508 4.630 -0.122 RESID 57 (A): CA 50.519 50.519 52.123 -1.604 RESID 57 (A): CB 18.234 18.234 18.265 -0.031 RESID 57 (A): H 8.072 8.072 8.011 0.061 RESID 58 (P): HA 4.315 4.315 4.451 -0.136 RESID 58 (P): CA 63.349 63.349 62.761 0.588 RESID 58 (P): CB 31.892 31.892 31.959 -0.067 N HA C CA CB H RESID 3 (I): 6.354 0.711 ----- -1.159 -0.788 2.091 RESID 4 (L): -2.260 0.126 ----- -1.413 1.515 0.401 RESID 5 (T): 1.889 0.892 ----- -0.922 0.166 1.205 RESID 6 (R): 0.989 0.205 ----- 0.703 6.031 0.885 RESID 7 (K): 0.275 0.665 ----- -1.592 0.158 0.174 RESID 8 (V): -1.597 -0.600 ----- 2.527 0.209 -0.514 RESID 9 (G): 0.938 ----- ----- -0.309 ----- -0.011 RESID 10 (E): -1.255 0.262 ----- 0.287 1.673 0.257 RESID 11 (S): 0.129 0.726 ----- 0.475 0.494 0.288 RESID 12 (I): 4.044 -0.174 ----- 0.181 0.100 0.476 RESID 13 (N): 6.181 -0.045 ----- 0.759 -0.749 0.891 RESID 14 (I): 2.634 -0.000 ----- -0.053 -3.127 0.016 RESID 15 (G): 2.246 ----- ----- -0.206 ----- 0.522 RESID 16 (D): -0.156 0.247 ----- 1.088 0.970 0.416 RESID 17 (D): -4.400 -0.123 ----- 0.114 -1.458 0.202 RESID 18 (I): -1.264 0.151 ----- -0.299 -2.458 -0.453 RESID 19 (T): 2.040 0.123 ----- -0.638 -0.746 0.214 RESID 20 (I): 1.656 -0.006 ----- -0.512 -1.859 -0.197 RESID 21 (T): 2.984 -0.052 ----- -0.194 0.237 0.586 RESID 22 (I): -3.582 -0.148 ----- -0.149 -3.638 -0.236 RESID 23 (L): 0.366 0.276 ----- -0.592 0.711 0.534 RESID 24 (G): 0.123 ----- ----- 1.125 ----- -0.057 RESID 25 (V): 5.235 -0.311 ----- 2.004 0.146 0.181 RESID 26 (S): 4.042 0.013 ----- -1.733 -0.516 -0.096 RESID 27 (G): 3.415 ----- ----- 0.903 ----- 0.497 RESID 28 (Q): 0.284 -0.199 ----- -0.267 0.049 0.162 RESID 29 (Q): -2.706 0.303 ----- -0.667 1.682 0.688 RESID 30 (V): 3.486 0.107 ----- -1.147 0.439 0.813 RESID 31 (R): 0.375 0.131 ----- -0.329 1.018 0.459 RESID 32 (I): 2.470 0.083 ----- -0.479 1.348 0.543 RESID 33 (G): -2.978 ----- ----- 1.110 ----- 0.118 RESID 34 (I): 3.691 0.199 ----- 0.747 -0.833 1.319 RESID 35 (N): 5.399 0.124 ----- -0.513 -0.241 0.279 RESID 36 (A): -2.231 -0.164 ----- -0.075 -1.147 0.101 RESID 37 (P): ----- -0.115 ----- 0.759 -0.372 ----- RESID 38 (K): -0.697 -0.263 ----- 1.079 0.096 0.101 RESID 39 (D): -4.829 -0.149 ----- -0.780 -1.399 -0.056 RESID 40 (V): 8.205 -0.495 ----- 2.015 -3.510 0.599 RESID 41 (A): 8.129 -0.415 ----- 1.075 -0.917 0.580 RESID 42 (V): 5.292 0.123 ----- -0.717 0.382 -0.037 RESID 43 (H): -4.917 0.668 ----- -1.599 5.913 0.244 RESID 44 (R): 0.348 -0.429 ----- 2.244 ----- -0.306 RESID 45 (E): 3.821 0.247 ----- 0.326 0.127 -1.046 RESID 46 (E): 1.384 -0.001 ----- 0.593 -2.451 2.057 RESID 47 (I): 3.554 -0.425 ----- -0.157 -4.414 -0.412 RESID 48 (Y): 0.259 -0.330 ----- 1.154 0.874 -0.639 RESID 49 (Q): -1.597 0.120 ----- 0.753 -0.406 0.562 RESID 50 (R): 0.402 -0.210 ----- 0.629 -0.362 -0.468 RESID 51 (I): 1.480 -0.189 ----- 0.780 0.501 0.496 RESID 52 (Q): 2.031 -0.491 ----- 1.791 -0.613 0.436 RESID 53 (A): -0.406 -0.483 ----- 1.095 -2.814 -0.100 RESID 54 (G): -1.946 ----- ----- 0.246 ----- -0.413 RESID 55 (L): 3.088 -0.567 ----- 0.129 -1.675 -0.468 RESID 56 (T): 0.788 -0.281 ----- -1.363 0.347 -0.842 RESID 57 (A): 4.054 -0.122 ----- -1.604 -0.031 0.061 RESID 58 (P): ----- -0.136 ----- 0.588 -0.067 ----- DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 55 Average Difference: -1.154 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.017 +/- 0.355 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: 1.020 ppm Count: 57 Average Difference: -0.123 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.881 ppm Count: 50 Average Difference: 0.244 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 55 Average Difference: -0.235 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.761 -3.350 RESID 2 (L): HA 4.434 4.434 4.813 -0.379 RESID 2 (L): CA 54.276 54.276 55.004 -0.728 RESID 2 (L): CB 42.199 42.199 42.812 -0.612 RESID 2 (L): H 8.389 8.389 8.542 -0.153 RESID 3 (I): N 130.539 130.539 124.299 6.240 RESID 3 (I): HA 4.927 4.927 4.172 0.755 RESID 3 (I): CA 60.154 60.154 61.380 -1.226 RESID 3 (I): CB 37.834 37.834 38.572 -0.738 RESID 3 (I): H 10.459 10.459 8.376 2.083 RESID 4 (L): N 123.187 123.187 125.210 -2.023 RESID 4 (L): HA 4.860 4.860 4.736 0.124 RESID 4 (L): CA 52.454 52.454 53.817 -1.363 RESID 4 (L): CB 46.599 46.599 45.139 1.460 RESID 4 (L): H 8.600 8.600 8.182 0.418 RESID 5 (T): N 116.018 116.018 114.062 1.956 RESID 5 (T): HA 5.507 5.507 4.699 0.808 RESID 5 (T): CA 60.401 60.401 61.350 -0.949 RESID 5 (T): CB 69.984 69.984 69.933 0.051 RESID 5 (T): H 9.416 9.416 8.256 1.160 RESID 6 (R): N 123.849 123.849 122.399 1.450 RESID 6 (R): HA 5.013 5.013 4.595 0.418 RESID 6 (R): CA 55.534 55.534 54.838 0.696 RESID 6 (R): CB 38.783 38.783 32.338 6.445 RESID 6 (R): H 9.336 9.336 8.347 0.989 RESID 7 (K): N 123.068 123.068 122.470 0.598 RESID 7 (K): HA 5.099 5.099 4.591 0.508 RESID 7 (K): CA 54.070 54.070 54.738 -0.668 RESID 7 (K): CB 34.344 34.344 34.097 0.247 RESID 7 (K): H 9.381 9.381 8.316 1.065 RESID 8 (V): N 118.072 118.072 119.325 -1.253 RESID 8 (V): HA 3.304 3.304 3.994 -0.690 RESID 8 (V): CA 65.828 65.828 63.554 2.274 RESID 8 (V): CB 31.572 31.572 29.955 1.617 RESID 8 (V): H 7.682 7.682 8.340 -0.658 RESID 9 (G): N 115.704 115.704 116.411 -0.707 RESID 9 (G): CA 44.535 44.535 44.875 -0.340 RESID 9 (G): H 9.252 9.252 9.230 0.022 RESID 10 (E): N 119.256 119.256 120.955 -1.699 RESID 10 (E): HA 4.887 4.887 4.736 0.151 RESID 10 (E): CA 55.758 55.758 54.804 0.954 RESID 10 (E): CB 32.851 32.851 30.988 1.863 RESID 10 (E): H 8.332 8.332 8.422 -0.090 RESID 11 (S): N 112.505 112.505 112.194 0.311 RESID 11 (S): HA 5.879 5.879 5.170 0.709 RESID 11 (S): CA 57.963 57.963 57.600 0.363 RESID 11 (S): CB 66.878 66.878 66.573 0.305 RESID 11 (S): H 8.661 8.661 8.392 0.269 RESID 12 (I): N 124.635 124.635 120.323 4.312 RESID 12 (I): HA 4.370 4.370 4.487 -0.117 RESID 12 (I): CA 59.939 59.939 60.349 -0.410 RESID 12 (I): CB 42.722 42.722 42.967 -0.245 RESID 12 (I): H 9.320 9.320 8.756 0.564 RESID 13 (N): N 126.113 126.113 120.091 6.022 RESID 13 (N): HA 4.989 4.989 5.039 -0.050 RESID 13 (N): CA 53.427 53.427 52.585 0.842 RESID 13 (N): CB 41.434 41.434 41.814 -0.380 RESID 13 (N): H 9.349 9.349 8.448 0.901 RESID 14 (I): N 123.849 123.849 121.129 2.720 RESID 14 (I): HA 4.459 4.459 4.460 -0.001 RESID 14 (I): CA 60.566 60.566 60.607 -0.041 RESID 14 (I): CB 38.528 38.528 41.661 -3.133 RESID 14 (I): H 8.417 8.417 8.388 0.029 RESID 15 (G): N 115.401 115.401 112.633 2.768 RESID 15 (G): CA 45.936 45.936 46.415 -0.479 RESID 15 (G): H 9.100 9.100 8.584 0.516 RESID 16 (D): N 120.669 120.669 121.660 -0.991 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.339 0.860 RESID 16 (D): CB 42.386 42.386 41.406 0.980 RESID 16 (D): H 8.754 8.754 8.273 0.481 RESID 17 (D): N 115.502 115.502 118.942 -3.440 RESID 17 (D): HA 4.737 4.737 4.774 -0.037 RESID 17 (D): CA 54.077 54.077 53.939 0.138 RESID 17 (D): CB 42.504 42.504 43.721 -1.217 RESID 17 (D): H 8.143 8.143 7.878 0.265 RESID 18 (I): N 118.662 118.662 119.984 -1.322 RESID 18 (I): HA 5.221 5.221 4.987 0.234 RESID 18 (I): CA 60.005 60.005 60.341 -0.336 RESID 18 (I): CB 39.650 39.650 42.114 -2.464 RESID 18 (I): H 7.177 7.177 7.675 -0.498 RESID 19 (T): N 122.983 122.983 120.859 2.124 RESID 19 (T): HA 5.119 5.119 4.975 0.144 RESID 19 (T): CA 60.918 60.918 61.385 -0.467 RESID 19 (T): CB 71.715 71.715 72.109 -0.394 RESID 19 (T): H 8.953 8.953 8.675 0.278 RESID 20 (I): N 123.406 123.406 121.915 1.491 RESID 20 (I): HA 4.925 4.925 5.060 -0.135 RESID 20 (I): CA 58.854 58.854 58.938 -0.084 RESID 20 (I): CB 40.376 40.376 41.800 -1.424 RESID 20 (I): H 8.934 8.934 9.069 -0.135 RESID 21 (T): N 123.706 123.706 119.658 4.048 RESID 21 (T): HA 4.843 4.843 4.973 -0.130 RESID 21 (T): CA 61.530 61.530 61.399 0.131 RESID 21 (T): CB 71.954 71.954 72.438 -0.484 RESID 21 (T): H 9.413 9.413 8.957 0.456 RESID 22 (I): N 125.648 125.648 126.907 -1.259 RESID 22 (I): HA 4.110 4.110 4.552 -0.442 RESID 22 (I): CA 59.087 59.087 58.386 0.701 RESID 22 (I): CB 33.926 33.926 37.912 -3.986 RESID 22 (I): H 8.081 8.081 8.383 -0.302 RESID 23 (L): N 129.374 129.374 127.973 1.401 RESID 23 (L): HA 4.529 4.529 4.240 0.289 RESID 23 (L): CA 55.574 55.574 56.477 -0.903 RESID 23 (L): CB 42.685 42.685 41.875 0.810 RESID 23 (L): H 8.819 8.819 8.274 0.545 RESID 24 (G): N 104.611 104.611 103.928 0.683 RESID 24 (G): CA 45.905 45.905 44.769 1.136 RESID 24 (G): H 7.537 7.537 7.516 0.021 RESID 25 (V): N 120.900 120.900 115.511 5.389 RESID 25 (V): HA 4.654 4.654 4.828 -0.174 RESID 25 (V): CA 61.477 61.477 60.160 1.317 RESID 25 (V): CB 35.740 35.740 35.726 0.014 RESID 25 (V): H 8.454 8.454 8.234 0.220 RESID 26 (S): N 121.619 121.619 119.069 2.550 RESID 26 (S): HA 4.676 4.676 4.692 -0.016 RESID 26 (S): CA 56.360 56.360 58.157 -1.797 RESID 26 (S): CB 63.802 63.802 64.062 -0.260 RESID 26 (S): H 8.571 8.571 8.550 0.021 RESID 27 (G): N 118.284 118.284 114.874 3.410 RESID 27 (G): CA 47.415 47.415 46.408 1.007 RESID 27 (G): H 9.023 9.023 8.520 0.503 RESID 28 (Q): N 124.398 124.398 124.051 0.347 RESID 28 (Q): HA 4.290 4.290 4.494 -0.204 RESID 28 (Q): CA 55.212 55.212 55.447 -0.235 RESID 28 (Q): CB 29.553 29.553 29.393 0.160 RESID 28 (Q): H 8.776 8.776 8.599 0.177 RESID 29 (Q): N 117.501 117.501 119.961 -2.460 RESID 29 (Q): HA 4.630 4.630 4.353 0.277 RESID 29 (Q): CA 55.294 55.294 55.727 -0.433 RESID 29 (Q): CB 31.682 31.682 30.130 1.552 RESID 29 (Q): H 8.289 8.289 7.610 0.679 RESID 30 (V): N 124.451 124.451 120.419 4.032 RESID 30 (V): HA 4.578 4.578 4.442 0.136 RESID 30 (V): CA 60.464 60.464 61.590 -1.126 RESID 30 (V): CB 34.413 34.413 33.911 0.502 RESID 30 (V): H 9.174 9.174 8.366 0.808 RESID 31 (R): N 128.251 128.251 127.960 0.291 RESID 31 (R): HA 4.637 4.637 4.391 0.246 RESID 31 (R): CA 55.501 55.501 55.885 -0.384 RESID 31 (R): CB 31.826 31.826 30.313 1.513 RESID 31 (R): H 8.765 8.765 8.349 0.416 RESID 32 (I): N 127.573 127.573 124.508 3.065 RESID 32 (I): HA 4.660 4.660 4.734 -0.074 RESID 32 (I): CA 59.568 59.568 59.697 -0.129 RESID 32 (I): CB 41.055 41.055 40.568 0.487 RESID 32 (I): H 8.949 8.949 8.154 0.795 RESID 33 (G): N 112.581 112.581 113.438 -0.857 RESID 33 (G): CA 44.594 44.594 43.369 1.225 RESID 33 (G): H 9.127 9.127 8.838 0.289 RESID 34 (I): N 124.726 124.726 120.578 4.148 RESID 34 (I): HA 4.830 4.830 4.719 0.111 RESID 34 (I): CA 60.950 60.950 60.191 0.759 RESID 34 (I): CB 41.304 41.304 42.396 -1.092 RESID 34 (I): H 9.599 9.599 8.351 1.248 RESID 35 (N): N 129.529 129.529 124.108 5.421 RESID 35 (N): HA 5.095 5.095 4.974 0.121 RESID 35 (N): CA 52.000 52.000 52.443 -0.443 RESID 35 (N): CB 40.148 40.148 40.348 -0.200 RESID 35 (N): H 9.035 9.035 8.853 0.182 RESID 36 (A): N 125.575 125.575 127.439 -1.864 RESID 36 (A): HA 5.060 5.060 5.197 -0.137 RESID 36 (A): CA 49.316 49.316 49.343 -0.027 RESID 36 (A): CB 19.898 19.898 21.062 -1.164 RESID 36 (A): H 8.231 8.231 8.121 0.110 RESID 37 (P): HA 4.412 4.412 4.522 -0.110 RESID 37 (P): CA 62.900 62.900 62.152 0.748 RESID 37 (P): CB 32.325 32.325 32.892 -0.567 RESID 38 (K): N 121.064 121.064 121.679 -0.615 RESID 38 (K): HA 3.793 3.793 4.093 -0.300 RESID 38 (K): CA 58.798 58.798 57.688 1.110 RESID 38 (K): CB 31.843 31.843 31.686 0.158 RESID 38 (K): H 8.555 8.555 8.564 -0.009 RESID 39 (D): N 113.867 113.867 118.865 -4.998 RESID 39 (D): HA 4.354 4.354 4.485 -0.131 RESID 39 (D): CA 53.955 53.955 55.163 -1.208 RESID 39 (D): CB 39.712 39.712 40.963 -1.251 RESID 39 (D): H 8.159 8.159 8.367 -0.208 RESID 40 (V): N 122.635 122.635 114.744 7.891 RESID 40 (V): HA 3.970 3.970 4.432 -0.462 RESID 40 (V): CA 61.806 61.806 59.843 1.963 RESID 40 (V): CB 31.972 31.972 35.129 -3.157 RESID 40 (V): H 8.050 8.050 7.517 0.533 RESID 41 (A): N 133.705 133.705 125.679 8.026 RESID 41 (A): HA 4.455 4.455 4.843 -0.388 RESID 41 (A): CA 52.144 52.144 51.224 0.920 RESID 41 (A): CB 18.921 18.921 19.871 -0.950 RESID 41 (A): H 8.917 8.917 8.293 0.624 RESID 42 (V): N 125.251 125.251 120.257 4.994 RESID 42 (V): HA 4.399 4.399 4.233 0.166 RESID 42 (V): CA 60.587 60.587 61.662 -1.075 RESID 42 (V): CB 33.572 33.572 33.285 0.287 RESID 42 (V): H 7.870 7.870 7.858 0.012 RESID 43 (H): N 118.702 118.702 124.277 -5.575 RESID 43 (H): HA 5.549 5.549 4.959 0.590 RESID 43 (H): CA 53.743 53.743 55.353 -1.610 RESID 43 (H): CB 37.784 37.784 31.876 5.908 RESID 43 (H): H 8.605 8.605 8.258 0.347 RESID 44 (R): N 121.777 121.777 121.329 0.448 RESID 44 (R): HA 3.959 3.959 4.383 -0.424 RESID 44 (R): CA 58.185 58.185 55.851 2.334 RESID 44 (R): H 8.395 8.395 8.697 -0.302 RESID 45 (E): N 125.983 125.983 122.432 3.551 RESID 45 (E): HA 4.409 4.409 4.158 0.251 RESID 45 (E): CA 59.887 59.887 59.698 0.189 RESID 45 (E): CB 29.944 29.944 29.783 0.161 RESID 45 (E): H 7.926 7.926 8.992 -1.066 RESID 46 (E): N 118.177 118.177 116.646 1.531 RESID 46 (E): HA 4.251 4.251 4.254 -0.003 RESID 46 (E): CA 58.573 58.573 57.877 0.696 RESID 46 (E): CB 26.850 26.850 29.317 -2.467 RESID 46 (E): H 10.750 10.750 8.681 2.069 RESID 47 (I): N 122.609 122.609 119.083 3.526 RESID 47 (I): HA 3.740 3.740 4.169 -0.429 RESID 47 (I): CA 60.549 60.549 60.835 -0.286 RESID 47 (I): CB 34.717 34.717 39.094 -4.377 RESID 47 (I): H 7.166 7.166 7.759 -0.593 RESID 48 (Y): N 122.090 122.090 121.818 0.272 RESID 48 (Y): HA 3.612 3.612 3.937 -0.325 RESID 48 (Y): CA 62.310 62.310 61.083 1.227 RESID 48 (Y): CB 39.047 39.047 38.151 0.896 RESID 48 (Y): H 8.113 8.113 8.868 -0.755 RESID 49 (Q): N 114.980 114.980 116.550 -1.570 RESID 49 (Q): HA 3.844 3.844 3.697 0.147 RESID 49 (Q): CA 58.565 58.565 57.776 0.789 RESID 49 (Q): CB 28.103 28.103 28.494 -0.391 RESID 49 (Q): H 8.573 8.573 7.979 0.594 RESID 50 (R): N 120.374 120.374 119.986 0.388 RESID 50 (R): HA 3.964 3.964 4.172 -0.208 RESID 50 (R): CA 59.153 59.153 58.537 0.616 RESID 50 (R): CB 30.409 30.409 30.762 -0.353 RESID 50 (R): H 7.176 7.176 7.634 -0.458 RESID 51 (I): N 120.770 120.770 119.303 1.467 RESID 51 (I): HA 3.568 3.568 3.762 -0.194 RESID 51 (I): CA 64.674 64.674 63.900 0.774 RESID 51 (I): CB 38.079 38.079 37.576 0.503 RESID 51 (I): H 7.993 7.993 7.494 0.499 RESID 52 (Q): N 118.553 118.553 116.530 2.023 RESID 52 (Q): HA 3.787 3.787 4.285 -0.498 RESID 52 (Q): CA 57.453 57.453 55.690 1.763 RESID 52 (Q): CB 28.040 28.040 28.632 -0.592 RESID 52 (Q): H 7.927 7.927 7.506 0.421 RESID 53 (A): N 120.448 120.448 120.851 -0.403 RESID 53 (A): HA 4.159 4.159 4.632 -0.473 RESID 53 (A): CA 53.176 53.176 52.066 1.110 RESID 53 (A): CB 18.419 18.419 21.173 -2.754 RESID 53 (A): H 7.600 7.600 7.666 -0.066 RESID 54 (G): N 105.491 105.491 107.364 -1.873 RESID 54 (G): CA 45.517 45.517 45.144 0.373 RESID 54 (G): H 7.671 7.671 8.079 -0.408 RESID 55 (L): N 120.780 120.780 117.164 3.616 RESID 55 (L): HA 4.312 4.312 4.885 -0.573 RESID 55 (L): CA 54.840 54.840 54.654 0.186 RESID 55 (L): CB 42.133 42.133 43.814 -1.681 RESID 55 (L): H 7.640 7.640 8.126 -0.486 RESID 56 (T): N 113.308 113.308 110.393 2.915 RESID 56 (T): HA 4.271 4.271 4.533 -0.262 RESID 56 (T): CA 61.302 61.302 61.854 -0.552 RESID 56 (T): CB 69.901 69.901 70.353 -0.452 RESID 56 (T): H 7.788 7.788 8.614 -0.826 RESID 57 (A): N 127.382 127.382 124.325 3.057 RESID 57 (A): HA 4.508 4.508 4.609 -0.101 RESID 57 (A): CA 50.519 50.519 51.069 -0.550 RESID 57 (A): CB 18.234 18.234 19.234 -1.000 RESID 57 (A): H 8.072 8.072 7.782 0.290 RESID 58 (P): HA 4.315 4.315 4.270 0.045 RESID 58 (P): CA 63.349 63.349 64.617 -1.268 RESID 58 (P): CB 31.892 31.892 32.126 -0.234 N HA C CA CB H RESID 3 (I): 6.240 0.755 ----- -1.226 -0.738 2.083 RESID 4 (L): -2.023 0.124 ----- -1.363 1.460 0.418 RESID 5 (T): 1.956 0.808 ----- -0.949 0.051 1.160 RESID 6 (R): 1.450 0.418 ----- 0.696 6.445 0.989 RESID 7 (K): 0.598 0.508 ----- -0.668 0.247 1.065 RESID 8 (V): -1.253 -0.690 ----- 2.274 1.617 -0.658 RESID 9 (G): -0.707 ----- ----- -0.340 ----- 0.022 RESID 10 (E): -1.699 0.151 ----- 0.954 1.863 -0.090 RESID 11 (S): 0.311 0.709 ----- 0.363 0.305 0.269 RESID 12 (I): 4.312 -0.117 ----- -0.410 -0.245 0.564 RESID 13 (N): 6.022 -0.050 ----- 0.842 -0.380 0.901 RESID 14 (I): 2.720 -0.001 ----- -0.041 -3.133 0.029 RESID 15 (G): 2.768 ----- ----- -0.479 ----- 0.516 RESID 16 (D): -0.991 0.205 ----- 0.860 0.980 0.481 RESID 17 (D): -3.440 -0.037 ----- 0.138 -1.217 0.265 RESID 18 (I): -1.322 0.234 ----- -0.336 -2.464 -0.498 RESID 19 (T): 2.124 0.144 ----- -0.467 -0.394 0.278 RESID 20 (I): 1.491 -0.135 ----- -0.084 -1.424 -0.135 RESID 21 (T): 4.048 -0.130 ----- 0.131 -0.484 0.456 RESID 22 (I): -1.259 -0.442 ----- 0.701 -3.986 -0.302 RESID 23 (L): 1.401 0.289 ----- -0.903 0.810 0.545 RESID 24 (G): 0.683 ----- ----- 1.136 ----- 0.021 RESID 25 (V): 5.389 -0.174 ----- 1.317 0.014 0.220 RESID 26 (S): 2.550 -0.016 ----- -1.797 -0.260 0.021 RESID 27 (G): 3.410 ----- ----- 1.007 ----- 0.503 RESID 28 (Q): 0.347 -0.204 ----- -0.235 0.160 0.177 RESID 29 (Q): -2.460 0.277 ----- -0.433 1.552 0.679 RESID 30 (V): 4.032 0.136 ----- -1.126 0.502 0.808 RESID 31 (R): 0.291 0.246 ----- -0.384 1.513 0.416 RESID 32 (I): 3.065 -0.074 ----- -0.129 0.487 0.795 RESID 33 (G): -0.857 ----- ----- 1.225 ----- 0.289 RESID 34 (I): 4.148 0.111 ----- 0.759 -1.092 1.248 RESID 35 (N): 5.421 0.121 ----- -0.443 -0.200 0.182 RESID 36 (A): -1.864 -0.137 ----- -0.027 -1.164 0.110 RESID 37 (P): ----- -0.110 ----- 0.748 -0.567 ----- RESID 38 (K): -0.615 -0.300 ----- 1.110 0.158 -0.009 RESID 39 (D): -4.998 -0.131 ----- -1.208 -1.251 -0.208 RESID 40 (V): 7.891 -0.462 ----- 1.963 -3.157 0.533 RESID 41 (A): 8.026 -0.388 ----- 0.920 -0.950 0.624 RESID 42 (V): 4.994 0.166 ----- -1.075 0.287 0.012 RESID 43 (H): -5.575 0.590 ----- -1.610 5.908 0.347 RESID 44 (R): 0.448 -0.424 ----- 2.334 ----- -0.302 RESID 45 (E): 3.551 0.251 ----- 0.189 0.161 -1.066 RESID 46 (E): 1.531 -0.003 ----- 0.696 -2.467 2.069 RESID 47 (I): 3.526 -0.429 ----- -0.286 -4.377 -0.593 RESID 48 (Y): 0.272 -0.325 ----- 1.227 0.896 -0.755 RESID 49 (Q): -1.570 0.147 ----- 0.789 -0.391 0.594 RESID 50 (R): 0.388 -0.208 ----- 0.616 -0.353 -0.458 RESID 51 (I): 1.467 -0.194 ----- 0.774 0.503 0.499 RESID 52 (Q): 2.023 -0.498 ----- 1.763 -0.592 0.421 RESID 53 (A): -0.403 -0.473 ----- 1.110 -2.754 -0.066 RESID 54 (G): -1.873 ----- ----- 0.373 ----- -0.408 RESID 55 (L): 3.616 -0.573 ----- 0.186 -1.681 -0.486 RESID 56 (T): 2.915 -0.262 ----- -0.552 -0.452 -0.826 RESID 57 (A): 3.057 -0.101 ----- -0.550 -1.000 0.290 RESID 58 (P): ----- 0.045 ----- -1.268 -0.234 ----- DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 55 Average Difference: -1.313 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.010 +/- 0.356 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: 0.977 ppm Count: 57 Average Difference: -0.142 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.911 ppm Count: 50 Average Difference: 0.242 +/- 1.915 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 55 Average Difference: -0.252 +/- 0.624 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.187 -3.776 RESID 2 (L): HA 4.434 4.434 4.815 -0.381 RESID 2 (L): CA 54.276 54.276 55.046 -0.770 RESID 2 (L): CB 42.199 42.199 42.988 -0.789 RESID 2 (L): H 8.389 8.389 8.560 -0.171 RESID 3 (I): N 130.539 130.539 124.151 6.388 RESID 3 (I): HA 4.927 4.927 4.179 0.748 RESID 3 (I): CA 60.154 60.154 61.425 -1.271 RESID 3 (I): CB 37.834 37.834 38.572 -0.738 RESID 3 (I): H 10.459 10.459 8.361 2.098 RESID 4 (L): N 123.187 123.187 126.604 -3.417 RESID 4 (L): HA 4.860 4.860 4.638 0.222 RESID 4 (L): CA 52.454 52.454 53.698 -1.244 RESID 4 (L): CB 46.599 46.599 45.033 1.566 RESID 4 (L): H 8.600 8.600 8.076 0.524 RESID 5 (T): N 116.018 116.018 114.487 1.531 RESID 5 (T): HA 5.507 5.507 4.518 0.989 RESID 5 (T): CA 60.401 60.401 61.601 -1.200 RESID 5 (T): CB 69.984 69.984 69.682 0.302 RESID 5 (T): H 9.416 9.416 8.246 1.170 RESID 6 (R): N 123.849 123.849 123.383 0.466 RESID 6 (R): HA 5.013 5.013 4.449 0.564 RESID 6 (R): CA 55.534 55.534 55.534 -0.000 RESID 6 (R): CB 38.783 38.783 32.243 6.540 RESID 6 (R): H 9.336 9.336 8.400 0.936 RESID 7 (K): N 123.068 123.068 125.825 -2.757 RESID 7 (K): HA 5.099 5.099 4.451 0.648 RESID 7 (K): CA 54.070 54.070 55.326 -1.256 RESID 7 (K): CB 34.344 34.344 34.200 0.144 RESID 7 (K): H 9.381 9.381 9.091 0.290 RESID 8 (V): N 118.072 118.072 120.239 -2.167 RESID 8 (V): HA 3.304 3.304 3.907 -0.603 RESID 8 (V): CA 65.828 65.828 62.635 3.193 RESID 8 (V): CB 31.572 31.572 30.672 0.900 RESID 8 (V): H 7.682 7.682 8.271 -0.589 RESID 9 (G): N 115.704 115.704 115.988 -0.284 RESID 9 (G): CA 44.535 44.535 44.856 -0.321 RESID 9 (G): H 9.252 9.252 8.961 0.291 RESID 10 (E): N 119.256 119.256 119.712 -0.456 RESID 10 (E): HA 4.887 4.887 4.819 0.068 RESID 10 (E): CA 55.758 55.758 54.332 1.426 RESID 10 (E): CB 32.851 32.851 32.381 0.470 RESID 10 (E): H 8.332 8.332 7.874 0.458 RESID 11 (S): N 112.505 112.505 113.239 -0.734 RESID 11 (S): HA 5.879 5.879 5.335 0.544 RESID 11 (S): CA 57.963 57.963 57.231 0.732 RESID 11 (S): CB 66.878 66.878 66.325 0.553 RESID 11 (S): H 8.661 8.661 8.377 0.284 RESID 12 (I): N 124.635 124.635 119.821 4.814 RESID 12 (I): HA 4.370 4.370 4.472 -0.102 RESID 12 (I): CA 59.939 59.939 60.255 -0.316 RESID 12 (I): CB 42.722 42.722 43.002 -0.280 RESID 12 (I): H 9.320 9.320 8.790 0.530 RESID 13 (N): N 126.113 126.113 120.246 5.867 RESID 13 (N): HA 4.989 4.989 5.221 -0.232 RESID 13 (N): CA 53.427 53.427 52.544 0.883 RESID 13 (N): CB 41.434 41.434 41.829 -0.395 RESID 13 (N): H 9.349 9.349 8.465 0.884 RESID 14 (I): N 123.849 123.849 121.301 2.548 RESID 14 (I): HA 4.459 4.459 4.453 0.006 RESID 14 (I): CA 60.566 60.566 60.635 -0.069 RESID 14 (I): CB 38.528 38.528 41.589 -3.061 RESID 14 (I): H 8.417 8.417 8.414 0.003 RESID 15 (G): N 115.401 115.401 113.313 2.088 RESID 15 (G): CA 45.936 45.936 46.056 -0.120 RESID 15 (G): H 9.100 9.100 8.620 0.480 RESID 16 (D): N 120.669 120.669 122.621 -1.952 RESID 16 (D): HA 4.936 4.936 4.733 0.203 RESID 16 (D): CA 55.199 55.199 54.277 0.922 RESID 16 (D): CB 42.386 42.386 41.462 0.923 RESID 16 (D): H 8.754 8.754 8.371 0.383 RESID 17 (D): N 115.502 115.502 119.834 -4.332 RESID 17 (D): HA 4.737 4.737 4.846 -0.109 RESID 17 (D): CA 54.077 54.077 54.044 0.033 RESID 17 (D): CB 42.504 42.504 43.793 -1.289 RESID 17 (D): H 8.143 8.143 7.993 0.150 RESID 18 (I): N 118.662 118.662 119.911 -1.249 RESID 18 (I): HA 5.221 5.221 5.007 0.214 RESID 18 (I): CA 60.005 60.005 60.375 -0.370 RESID 18 (I): CB 39.650 39.650 42.207 -2.557 RESID 18 (I): H 7.177 7.177 7.638 -0.461 RESID 19 (T): N 122.983 122.983 121.113 1.870 RESID 19 (T): HA 5.119 5.119 5.022 0.097 RESID 19 (T): CA 60.918 60.918 61.596 -0.678 RESID 19 (T): CB 71.715 71.715 72.373 -0.658 RESID 19 (T): H 8.953 8.953 8.574 0.379 RESID 20 (I): N 123.406 123.406 122.277 1.129 RESID 20 (I): HA 4.925 4.925 5.057 -0.132 RESID 20 (I): CA 58.854 58.854 59.217 -0.363 RESID 20 (I): CB 40.376 40.376 41.769 -1.393 RESID 20 (I): H 8.934 8.934 9.137 -0.203 RESID 21 (T): N 123.706 123.706 119.667 4.039 RESID 21 (T): HA 4.843 4.843 5.006 -0.163 RESID 21 (T): CA 61.530 61.530 61.774 -0.244 RESID 21 (T): CB 71.954 71.954 72.428 -0.474 RESID 21 (T): H 9.413 9.413 9.027 0.386 RESID 22 (I): N 125.648 125.648 126.220 -0.572 RESID 22 (I): HA 4.110 4.110 4.576 -0.466 RESID 22 (I): CA 59.087 59.087 58.459 0.628 RESID 22 (I): CB 33.926 33.926 38.504 -4.578 RESID 22 (I): H 8.081 8.081 8.297 -0.216 RESID 23 (L): N 129.374 129.374 128.945 0.429 RESID 23 (L): HA 4.529 4.529 4.331 0.198 RESID 23 (L): CA 55.574 55.574 56.337 -0.762 RESID 23 (L): CB 42.685 42.685 42.029 0.656 RESID 23 (L): H 8.819 8.819 8.373 0.446 RESID 24 (G): N 104.611 104.611 103.816 0.795 RESID 24 (G): CA 45.905 45.905 44.713 1.192 RESID 24 (G): H 7.537 7.537 7.544 -0.007 RESID 25 (V): N 120.900 120.900 115.669 5.231 RESID 25 (V): HA 4.654 4.654 5.187 -0.533 RESID 25 (V): CA 61.477 61.477 58.640 2.837 RESID 25 (V): CB 35.740 35.740 35.904 -0.163 RESID 25 (V): H 8.454 8.454 8.318 0.136 RESID 26 (S): N 121.619 121.619 118.468 3.151 RESID 26 (S): HA 4.676 4.676 4.715 -0.039 RESID 26 (S): CA 56.360 56.360 58.075 -1.715 RESID 26 (S): CB 63.802 63.802 64.331 -0.529 RESID 26 (S): H 8.571 8.571 8.616 -0.045 RESID 27 (G): N 118.284 118.284 115.797 2.487 RESID 27 (G): CA 47.415 47.415 46.759 0.656 RESID 27 (G): H 9.023 9.023 8.651 0.372 RESID 28 (Q): N 124.398 124.398 123.362 1.036 RESID 28 (Q): HA 4.290 4.290 4.501 -0.211 RESID 28 (Q): CA 55.212 55.212 55.434 -0.222 RESID 28 (Q): CB 29.553 29.553 30.064 -0.511 RESID 28 (Q): H 8.776 8.776 8.573 0.203 RESID 29 (Q): N 117.501 117.501 120.812 -3.311 RESID 29 (Q): HA 4.630 4.630 4.304 0.326 RESID 29 (Q): CA 55.294 55.294 56.306 -1.012 RESID 29 (Q): CB 31.682 31.682 29.958 1.724 RESID 29 (Q): H 8.289 8.289 8.128 0.161 RESID 30 (V): N 124.451 124.451 120.994 3.457 RESID 30 (V): HA 4.578 4.578 4.598 -0.020 RESID 30 (V): CA 60.464 60.464 61.357 -0.893 RESID 30 (V): CB 34.413 34.413 33.708 0.705 RESID 30 (V): H 9.174 9.174 8.355 0.819 RESID 31 (R): N 128.251 128.251 127.791 0.460 RESID 31 (R): HA 4.637 4.637 4.550 0.087 RESID 31 (R): CA 55.501 55.501 55.598 -0.097 RESID 31 (R): CB 31.826 31.826 30.960 0.866 RESID 31 (R): H 8.765 8.765 8.509 0.256 RESID 32 (I): N 127.573 127.573 124.004 3.569 RESID 32 (I): HA 4.660 4.660 4.707 -0.047 RESID 32 (I): CA 59.568 59.568 59.694 -0.126 RESID 32 (I): CB 41.055 41.055 41.040 0.015 RESID 32 (I): H 8.949 8.949 8.437 0.512 RESID 33 (G): N 112.581 112.581 113.662 -1.081 RESID 33 (G): CA 44.594 44.594 43.376 1.218 RESID 33 (G): H 9.127 9.127 8.819 0.308 RESID 34 (I): N 124.726 124.726 120.933 3.793 RESID 34 (I): HA 4.830 4.830 4.711 0.119 RESID 34 (I): CA 60.950 60.950 60.177 0.773 RESID 34 (I): CB 41.304 41.304 42.332 -1.028 RESID 34 (I): H 9.599 9.599 8.350 1.249 RESID 35 (N): N 129.529 129.529 124.172 5.357 RESID 35 (N): HA 5.095 5.095 4.976 0.119 RESID 35 (N): CA 52.000 52.000 52.410 -0.410 RESID 35 (N): CB 40.148 40.148 40.268 -0.120 RESID 35 (N): H 9.035 9.035 8.822 0.213 RESID 36 (A): N 125.575 125.575 127.427 -1.852 RESID 36 (A): HA 5.060 5.060 5.209 -0.149 RESID 36 (A): CA 49.316 49.316 49.379 -0.063 RESID 36 (A): CB 19.898 19.898 21.026 -1.128 RESID 36 (A): H 8.231 8.231 8.116 0.115 RESID 37 (P): HA 4.412 4.412 4.523 -0.111 RESID 37 (P): CA 62.900 62.900 62.134 0.766 RESID 37 (P): CB 32.325 32.325 32.883 -0.558 RESID 38 (K): N 121.064 121.064 121.689 -0.625 RESID 38 (K): HA 3.793 3.793 4.053 -0.260 RESID 38 (K): CA 58.798 58.798 57.687 1.111 RESID 38 (K): CB 31.843 31.843 31.702 0.141 RESID 38 (K): H 8.555 8.555 8.465 0.090 RESID 39 (D): N 113.867 113.867 118.661 -4.794 RESID 39 (D): HA 4.354 4.354 4.500 -0.146 RESID 39 (D): CA 53.955 53.955 54.832 -0.877 RESID 39 (D): CB 39.712 39.712 41.163 -1.451 RESID 39 (D): H 8.159 8.159 8.161 -0.002 RESID 40 (V): N 122.635 122.635 114.767 7.868 RESID 40 (V): HA 3.970 3.970 4.496 -0.526 RESID 40 (V): CA 61.806 61.806 59.713 2.093 RESID 40 (V): CB 31.972 31.972 35.372 -3.400 RESID 40 (V): H 8.050 8.050 7.542 0.508 RESID 41 (A): N 133.705 133.705 125.621 8.084 RESID 41 (A): HA 4.455 4.455 4.897 -0.442 RESID 41 (A): CA 52.144 52.144 51.005 1.139 RESID 41 (A): CB 18.921 18.921 20.183 -1.262 RESID 41 (A): H 8.917 8.917 8.318 0.599 RESID 42 (V): N 125.251 125.251 120.010 5.241 RESID 42 (V): HA 4.399 4.399 4.274 0.125 RESID 42 (V): CA 60.587 60.587 61.336 -0.749 RESID 42 (V): CB 33.572 33.572 33.133 0.439 RESID 42 (V): H 7.870 7.870 7.925 -0.055 RESID 43 (H): N 118.702 118.702 123.584 -4.882 RESID 43 (H): HA 5.549 5.549 4.842 0.707 RESID 43 (H): CA 53.743 53.743 55.381 -1.638 RESID 43 (H): CB 37.784 37.784 31.895 5.889 RESID 43 (H): H 8.605 8.605 8.371 0.234 RESID 44 (R): N 121.777 121.777 121.577 0.200 RESID 44 (R): HA 3.959 3.959 4.339 -0.380 RESID 44 (R): CA 58.185 58.185 56.092 2.093 RESID 44 (R): H 8.395 8.395 8.696 -0.301 RESID 45 (E): N 125.983 125.983 122.656 3.327 RESID 45 (E): HA 4.409 4.409 4.111 0.298 RESID 45 (E): CA 59.887 59.887 59.858 0.029 RESID 45 (E): CB 29.944 29.944 29.779 0.165 RESID 45 (E): H 7.926 7.926 8.967 -1.041 RESID 46 (E): N 118.177 118.177 116.967 1.210 RESID 46 (E): HA 4.251 4.251 4.217 0.034 RESID 46 (E): CA 58.573 58.573 58.360 0.213 RESID 46 (E): CB 26.850 26.850 29.195 -2.345 RESID 46 (E): H 10.750 10.750 8.697 2.053 RESID 47 (I): N 122.609 122.609 119.442 3.167 RESID 47 (I): HA 3.740 3.740 4.098 -0.358 RESID 47 (I): CA 60.549 60.549 60.823 -0.274 RESID 47 (I): CB 34.717 34.717 38.391 -3.674 RESID 47 (I): H 7.166 7.166 7.594 -0.428 RESID 48 (Y): N 122.090 122.090 121.950 0.140 RESID 48 (Y): HA 3.612 3.612 3.934 -0.322 RESID 48 (Y): CA 62.310 62.310 60.969 1.341 RESID 48 (Y): CB 39.047 39.047 38.023 1.024 RESID 48 (Y): H 8.113 8.113 8.651 -0.538 RESID 49 (Q): N 114.980 114.980 116.597 -1.617 RESID 49 (Q): HA 3.844 3.844 3.690 0.154 RESID 49 (Q): CA 58.565 58.565 57.789 0.776 RESID 49 (Q): CB 28.103 28.103 28.494 -0.391 RESID 49 (Q): H 8.573 8.573 7.770 0.803 RESID 50 (R): N 120.374 120.374 120.039 0.335 RESID 50 (R): HA 3.964 3.964 4.149 -0.185 RESID 50 (R): CA 59.153 59.153 58.633 0.520 RESID 50 (R): CB 30.409 30.409 30.674 -0.265 RESID 50 (R): H 7.176 7.176 7.595 -0.419 RESID 51 (I): N 120.770 120.770 119.086 1.684 RESID 51 (I): HA 3.568 3.568 3.770 -0.202 RESID 51 (I): CA 64.674 64.674 63.892 0.782 RESID 51 (I): CB 38.079 38.079 37.593 0.486 RESID 51 (I): H 7.993 7.993 7.493 0.500 RESID 52 (Q): N 118.553 118.553 116.487 2.066 RESID 52 (Q): HA 3.787 3.787 4.288 -0.501 RESID 52 (Q): CA 57.453 57.453 55.680 1.773 RESID 52 (Q): CB 28.040 28.040 28.671 -0.630 RESID 52 (Q): H 7.927 7.927 7.507 0.420 RESID 53 (A): N 120.448 120.448 120.877 -0.429 RESID 53 (A): HA 4.159 4.159 4.603 -0.444 RESID 53 (A): CA 53.176 53.176 52.044 1.132 RESID 53 (A): CB 18.419 18.419 21.040 -2.621 RESID 53 (A): H 7.600 7.600 7.576 0.024 RESID 54 (G): N 105.491 105.491 108.069 -2.578 RESID 54 (G): CA 45.517 45.517 45.490 0.027 RESID 54 (G): H 7.671 7.671 8.144 -0.473 RESID 55 (L): N 120.780 120.780 117.955 2.825 RESID 55 (L): HA 4.312 4.312 4.765 -0.453 RESID 55 (L): CA 54.840 54.840 54.196 0.645 RESID 55 (L): CB 42.133 42.133 43.185 -1.052 RESID 55 (L): H 7.640 7.640 7.999 -0.359 RESID 56 (T): N 113.308 113.308 110.253 3.055 RESID 56 (T): HA 4.271 4.271 4.430 -0.159 RESID 56 (T): CA 61.302 61.302 61.461 -0.159 RESID 56 (T): CB 69.901 69.901 69.362 0.539 RESID 56 (T): H 7.788 7.788 8.089 -0.301 RESID 57 (A): N 127.382 127.382 124.527 2.855 RESID 57 (A): HA 4.508 4.508 4.338 0.170 RESID 57 (A): CA 50.519 50.519 52.536 -2.017 RESID 57 (A): CB 18.234 18.234 17.268 0.966 RESID 57 (A): H 8.072 8.072 8.057 0.015 RESID 58 (P): HA 4.315 4.315 4.443 -0.128 RESID 58 (P): CA 63.349 63.349 62.661 0.688 RESID 58 (P): CB 31.892 31.892 31.975 -0.083 N HA C CA CB H RESID 3 (I): 6.388 0.748 ----- -1.271 -0.738 2.098 RESID 4 (L): -3.417 0.222 ----- -1.244 1.566 0.524 RESID 5 (T): 1.531 0.989 ----- -1.200 0.302 1.170 RESID 6 (R): 0.466 0.564 ----- -0.000 6.540 0.936 RESID 7 (K): -2.757 0.648 ----- -1.256 0.144 0.290 RESID 8 (V): -2.167 -0.603 ----- 3.193 0.900 -0.589 RESID 9 (G): -0.284 ----- ----- -0.321 ----- 0.291 RESID 10 (E): -0.456 0.068 ----- 1.426 0.470 0.458 RESID 11 (S): -0.734 0.544 ----- 0.732 0.553 0.284 RESID 12 (I): 4.814 -0.102 ----- -0.316 -0.280 0.530 RESID 13 (N): 5.867 -0.232 ----- 0.883 -0.395 0.884 RESID 14 (I): 2.548 0.006 ----- -0.069 -3.061 0.003 RESID 15 (G): 2.088 ----- ----- -0.120 ----- 0.480 RESID 16 (D): -1.952 0.203 ----- 0.922 0.923 0.383 RESID 17 (D): -4.332 -0.109 ----- 0.033 -1.289 0.150 RESID 18 (I): -1.249 0.214 ----- -0.370 -2.557 -0.461 RESID 19 (T): 1.870 0.097 ----- -0.678 -0.658 0.379 RESID 20 (I): 1.129 -0.132 ----- -0.363 -1.393 -0.203 RESID 21 (T): 4.039 -0.163 ----- -0.244 -0.474 0.386 RESID 22 (I): -0.572 -0.466 ----- 0.628 -4.578 -0.216 RESID 23 (L): 0.429 0.198 ----- -0.762 0.656 0.446 RESID 24 (G): 0.795 ----- ----- 1.192 ----- -0.007 RESID 25 (V): 5.231 -0.533 ----- 2.837 -0.163 0.136 RESID 26 (S): 3.151 -0.039 ----- -1.715 -0.529 -0.045 RESID 27 (G): 2.487 ----- ----- 0.656 ----- 0.372 RESID 28 (Q): 1.036 -0.211 ----- -0.222 -0.511 0.203 RESID 29 (Q): -3.311 0.326 ----- -1.012 1.724 0.161 RESID 30 (V): 3.457 -0.020 ----- -0.893 0.705 0.819 RESID 31 (R): 0.460 0.087 ----- -0.097 0.866 0.256 RESID 32 (I): 3.569 -0.047 ----- -0.126 0.015 0.512 RESID 33 (G): -1.081 ----- ----- 1.218 ----- 0.308 RESID 34 (I): 3.793 0.119 ----- 0.773 -1.028 1.249 RESID 35 (N): 5.357 0.119 ----- -0.410 -0.120 0.213 RESID 36 (A): -1.852 -0.149 ----- -0.063 -1.128 0.115 RESID 37 (P): ----- -0.111 ----- 0.766 -0.558 ----- RESID 38 (K): -0.625 -0.260 ----- 1.111 0.141 0.090 RESID 39 (D): -4.794 -0.146 ----- -0.877 -1.451 -0.002 RESID 40 (V): 7.868 -0.526 ----- 2.093 -3.400 0.508 RESID 41 (A): 8.084 -0.442 ----- 1.139 -1.262 0.599 RESID 42 (V): 5.241 0.125 ----- -0.749 0.439 -0.055 RESID 43 (H): -4.882 0.707 ----- -1.638 5.889 0.234 RESID 44 (R): 0.200 -0.380 ----- 2.093 ----- -0.301 RESID 45 (E): 3.327 0.298 ----- 0.029 0.165 -1.041 RESID 46 (E): 1.210 0.034 ----- 0.213 -2.345 2.053 RESID 47 (I): 3.167 -0.358 ----- -0.274 -3.674 -0.428 RESID 48 (Y): 0.140 -0.322 ----- 1.341 1.024 -0.538 RESID 49 (Q): -1.617 0.154 ----- 0.776 -0.391 0.803 RESID 50 (R): 0.335 -0.185 ----- 0.520 -0.265 -0.419 RESID 51 (I): 1.684 -0.202 ----- 0.782 0.486 0.500 RESID 52 (Q): 2.066 -0.501 ----- 1.773 -0.630 0.420 RESID 53 (A): -0.429 -0.444 ----- 1.132 -2.621 0.024 RESID 54 (G): -2.578 ----- ----- 0.027 ----- -0.473 RESID 55 (L): 2.825 -0.453 ----- 0.645 -1.052 -0.359 RESID 56 (T): 3.055 -0.159 ----- -0.159 0.539 -0.301 RESID 57 (A): 2.855 0.170 ----- -2.017 0.966 0.015 RESID 58 (P): ----- -0.128 ----- 0.688 -0.083 ----- DATA CS_STAT_INFO N RMS: 3.281 ppm Count: 55 Average Difference: -1.085 +/- 3.125 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 63 Average Difference: -0.005 +/- 0.366 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: 1.099 ppm Count: 57 Average Difference: -0.182 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.888 ppm Count: 50 Average Difference: 0.248 +/- 1.890 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 55 Average Difference: -0.249 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.187 -3.776 RESID 2 (L): HA 4.434 4.434 4.817 -0.383 RESID 2 (L): CA 54.276 54.276 55.059 -0.783 RESID 2 (L): CB 42.199 42.199 42.972 -0.773 RESID 2 (L): H 8.389 8.389 8.556 -0.167 RESID 3 (I): N 130.539 130.539 124.236 6.303 RESID 3 (I): HA 4.927 4.927 4.184 0.743 RESID 3 (I): CA 60.154 60.154 61.377 -1.224 RESID 3 (I): CB 37.834 37.834 38.565 -0.731 RESID 3 (I): H 10.459 10.459 8.370 2.089 RESID 4 (L): N 123.187 123.187 125.294 -2.107 RESID 4 (L): HA 4.860 4.860 4.748 0.112 RESID 4 (L): CA 52.454 52.454 53.819 -1.365 RESID 4 (L): CB 46.599 46.599 45.108 1.492 RESID 4 (L): H 8.600 8.600 8.208 0.392 RESID 5 (T): N 116.018 116.018 113.905 2.113 RESID 5 (T): HA 5.507 5.507 4.616 0.891 RESID 5 (T): CA 60.401 60.401 61.312 -0.911 RESID 5 (T): CB 69.984 69.984 69.873 0.111 RESID 5 (T): H 9.416 9.416 8.191 1.225 RESID 6 (R): N 123.849 123.849 122.243 1.606 RESID 6 (R): HA 5.013 5.013 4.620 0.393 RESID 6 (R): CA 55.534 55.534 55.209 0.325 RESID 6 (R): CB 38.783 38.783 32.262 6.521 RESID 6 (R): H 9.336 9.336 8.412 0.924 RESID 7 (K): N 123.068 123.068 123.728 -0.660 RESID 7 (K): HA 5.099 5.099 4.410 0.689 RESID 7 (K): CA 54.070 54.070 55.440 -1.370 RESID 7 (K): CB 34.344 34.344 33.270 1.074 RESID 7 (K): H 9.381 9.381 8.474 0.907 RESID 8 (V): N 118.072 118.072 119.866 -1.794 RESID 8 (V): HA 3.304 3.304 3.740 -0.436 RESID 8 (V): CA 65.828 65.828 63.292 2.536 RESID 8 (V): CB 31.572 31.572 30.772 0.800 RESID 8 (V): H 7.682 7.682 8.207 -0.525 RESID 9 (G): N 115.704 115.704 116.156 -0.452 RESID 9 (G): CA 44.535 44.535 44.872 -0.337 RESID 9 (G): H 9.252 9.252 9.073 0.179 RESID 10 (E): N 119.256 119.256 121.289 -2.033 RESID 10 (E): HA 4.887 4.887 4.728 0.159 RESID 10 (E): CA 55.758 55.758 54.876 0.882 RESID 10 (E): CB 32.851 32.851 31.058 1.792 RESID 10 (E): H 8.332 8.332 8.040 0.292 RESID 11 (S): N 112.505 112.505 112.823 -0.318 RESID 11 (S): HA 5.879 5.879 5.224 0.655 RESID 11 (S): CA 57.963 57.963 57.331 0.631 RESID 11 (S): CB 66.878 66.878 66.525 0.353 RESID 11 (S): H 8.661 8.661 8.311 0.350 RESID 12 (I): N 124.635 124.635 120.345 4.290 RESID 12 (I): HA 4.370 4.370 4.498 -0.128 RESID 12 (I): CA 59.939 59.939 60.127 -0.188 RESID 12 (I): CB 42.722 42.722 42.987 -0.265 RESID 12 (I): H 9.320 9.320 8.825 0.495 RESID 13 (N): N 126.113 126.113 120.248 5.865 RESID 13 (N): HA 4.989 4.989 5.099 -0.110 RESID 13 (N): CA 53.427 53.427 52.570 0.857 RESID 13 (N): CB 41.434 41.434 41.864 -0.430 RESID 13 (N): H 9.349 9.349 8.460 0.889 RESID 14 (I): N 123.849 123.849 121.248 2.601 RESID 14 (I): HA 4.459 4.459 4.449 0.010 RESID 14 (I): CA 60.566 60.566 60.655 -0.089 RESID 14 (I): CB 38.528 38.528 41.628 -3.100 RESID 14 (I): H 8.417 8.417 8.400 0.017 RESID 15 (G): N 115.401 115.401 113.338 2.063 RESID 15 (G): CA 45.936 45.936 46.041 -0.105 RESID 15 (G): H 9.100 9.100 8.619 0.481 RESID 16 (D): N 120.669 120.669 122.660 -1.991 RESID 16 (D): HA 4.936 4.936 4.735 0.201 RESID 16 (D): CA 55.199 55.199 54.289 0.910 RESID 16 (D): CB 42.386 42.386 41.464 0.923 RESID 16 (D): H 8.754 8.754 8.371 0.383 RESID 17 (D): N 115.502 115.502 119.778 -4.276 RESID 17 (D): HA 4.737 4.737 4.841 -0.104 RESID 17 (D): CA 54.077 54.077 54.073 0.004 RESID 17 (D): CB 42.504 42.504 43.837 -1.333 RESID 17 (D): H 8.143 8.143 7.985 0.158 RESID 18 (I): N 118.662 118.662 119.985 -1.323 RESID 18 (I): HA 5.221 5.221 5.076 0.145 RESID 18 (I): CA 60.005 60.005 60.325 -0.320 RESID 18 (I): CB 39.650 39.650 42.131 -2.481 RESID 18 (I): H 7.177 7.177 7.633 -0.456 RESID 19 (T): N 122.983 122.983 120.917 2.066 RESID 19 (T): HA 5.119 5.119 5.024 0.095 RESID 19 (T): CA 60.918 60.918 61.566 -0.647 RESID 19 (T): CB 71.715 71.715 72.449 -0.734 RESID 19 (T): H 8.953 8.953 8.657 0.296 RESID 20 (I): N 123.406 123.406 121.878 1.528 RESID 20 (I): HA 4.925 4.925 4.975 -0.050 RESID 20 (I): CA 58.854 58.854 59.274 -0.420 RESID 20 (I): CB 40.376 40.376 42.130 -1.754 RESID 20 (I): H 8.934 8.934 9.107 -0.173 RESID 21 (T): N 123.706 123.706 120.710 2.996 RESID 21 (T): HA 4.843 4.843 4.918 -0.075 RESID 21 (T): CA 61.530 61.530 61.717 -0.187 RESID 21 (T): CB 71.954 71.954 71.626 0.328 RESID 21 (T): H 9.413 9.413 8.897 0.516 RESID 22 (I): N 125.648 125.648 129.433 -3.785 RESID 22 (I): HA 4.110 4.110 4.235 -0.125 RESID 22 (I): CA 59.087 59.087 59.306 -0.219 RESID 22 (I): CB 33.926 33.926 37.521 -3.595 RESID 22 (I): H 8.081 8.081 8.333 -0.252 RESID 23 (L): N 129.374 129.374 128.832 0.542 RESID 23 (L): HA 4.529 4.529 4.239 0.290 RESID 23 (L): CA 55.574 55.574 56.277 -0.703 RESID 23 (L): CB 42.685 42.685 41.950 0.735 RESID 23 (L): H 8.819 8.819 8.236 0.583 RESID 24 (G): N 104.611 104.611 103.613 0.998 RESID 24 (G): CA 45.905 45.905 44.779 1.126 RESID 24 (G): H 7.537 7.537 7.575 -0.038 RESID 25 (V): N 120.900 120.900 116.590 4.310 RESID 25 (V): HA 4.654 4.654 5.109 -0.455 RESID 25 (V): CA 61.477 61.477 58.469 3.008 RESID 25 (V): CB 35.740 35.740 35.957 -0.217 RESID 25 (V): H 8.454 8.454 8.321 0.133 RESID 26 (S): N 121.619 121.619 116.253 5.366 RESID 26 (S): HA 4.676 4.676 4.567 0.109 RESID 26 (S): CA 56.360 56.360 57.889 -1.529 RESID 26 (S): CB 63.802 63.802 64.380 -0.578 RESID 26 (S): H 8.571 8.571 8.642 -0.071 RESID 27 (G): N 118.284 118.284 116.276 2.008 RESID 27 (G): CA 47.415 47.415 46.405 1.010 RESID 27 (G): H 9.023 9.023 8.707 0.316 RESID 28 (Q): N 124.398 124.398 124.170 0.228 RESID 28 (Q): HA 4.290 4.290 4.486 -0.196 RESID 28 (Q): CA 55.212 55.212 55.472 -0.260 RESID 28 (Q): CB 29.553 29.553 29.505 0.049 RESID 28 (Q): H 8.776 8.776 8.614 0.162 RESID 29 (Q): N 117.501 117.501 119.738 -2.237 RESID 29 (Q): HA 4.630 4.630 4.348 0.282 RESID 29 (Q): CA 55.294 55.294 55.775 -0.481 RESID 29 (Q): CB 31.682 31.682 30.182 1.500 RESID 29 (Q): H 8.289 8.289 7.630 0.659 RESID 30 (V): N 124.451 124.451 120.863 3.588 RESID 30 (V): HA 4.578 4.578 4.544 0.034 RESID 30 (V): CA 60.464 60.464 60.956 -0.492 RESID 30 (V): CB 34.413 34.413 34.313 0.100 RESID 30 (V): H 9.174 9.174 8.347 0.827 RESID 31 (R): N 128.251 128.251 127.940 0.311 RESID 31 (R): HA 4.637 4.637 4.508 0.129 RESID 31 (R): CA 55.501 55.501 55.625 -0.124 RESID 31 (R): CB 31.826 31.826 31.084 0.742 RESID 31 (R): H 8.765 8.765 8.402 0.363 RESID 32 (I): N 127.573 127.573 124.674 2.899 RESID 32 (I): HA 4.660 4.660 4.631 0.029 RESID 32 (I): CA 59.568 59.568 59.997 -0.429 RESID 32 (I): CB 41.055 41.055 40.022 1.033 RESID 32 (I): H 8.949 8.949 8.495 0.454 RESID 33 (G): N 112.581 112.581 115.321 -2.740 RESID 33 (G): CA 44.594 44.594 43.408 1.186 RESID 33 (G): H 9.127 9.127 9.043 0.084 RESID 34 (I): N 124.726 124.726 120.946 3.780 RESID 34 (I): HA 4.830 4.830 4.659 0.171 RESID 34 (I): CA 60.950 60.950 60.176 0.774 RESID 34 (I): CB 41.304 41.304 42.227 -0.923 RESID 34 (I): H 9.599 9.599 8.296 1.303 RESID 35 (N): N 129.529 129.529 124.082 5.447 RESID 35 (N): HA 5.095 5.095 4.971 0.124 RESID 35 (N): CA 52.000 52.000 52.427 -0.427 RESID 35 (N): CB 40.148 40.148 40.361 -0.213 RESID 35 (N): H 9.035 9.035 8.837 0.198 RESID 36 (A): N 125.575 125.575 127.799 -2.224 RESID 36 (A): HA 5.060 5.060 5.237 -0.177 RESID 36 (A): CA 49.316 49.316 49.129 0.187 RESID 36 (A): CB 19.898 19.898 21.278 -1.380 RESID 36 (A): H 8.231 8.231 8.170 0.061 RESID 37 (P): HA 4.412 4.412 4.648 -0.236 RESID 37 (P): CA 62.900 62.900 62.137 0.763 RESID 37 (P): CB 32.325 32.325 32.771 -0.446 RESID 38 (K): N 121.064 121.064 119.938 1.126 RESID 38 (K): HA 3.793 3.793 4.060 -0.267 RESID 38 (K): CA 58.798 58.798 57.535 1.263 RESID 38 (K): CB 31.843 31.843 31.892 -0.049 RESID 38 (K): H 8.555 8.555 8.622 -0.067 RESID 39 (D): N 113.867 113.867 118.342 -4.475 RESID 39 (D): HA 4.354 4.354 4.531 -0.177 RESID 39 (D): CA 53.955 53.955 55.244 -1.289 RESID 39 (D): CB 39.712 39.712 41.141 -1.429 RESID 39 (D): H 8.159 8.159 8.175 -0.016 RESID 40 (V): N 122.635 122.635 114.428 8.207 RESID 40 (V): HA 3.970 3.970 4.455 -0.485 RESID 40 (V): CA 61.806 61.806 59.743 2.063 RESID 40 (V): CB 31.972 31.972 35.421 -3.449 RESID 40 (V): H 8.050 8.050 7.522 0.528 RESID 41 (A): N 133.705 133.705 124.743 8.962 RESID 41 (A): HA 4.455 4.455 4.613 -0.158 RESID 41 (A): CA 52.144 52.144 51.352 0.792 RESID 41 (A): CB 18.921 18.921 19.637 -0.716 RESID 41 (A): H 8.917 8.917 8.236 0.681 RESID 42 (V): N 125.251 125.251 120.463 4.788 RESID 42 (V): HA 4.399 4.399 4.219 0.180 RESID 42 (V): CA 60.587 60.587 61.679 -1.092 RESID 42 (V): CB 33.572 33.572 33.272 0.300 RESID 42 (V): H 7.870 7.870 7.820 0.050 RESID 43 (H): N 118.702 118.702 124.068 -5.366 RESID 43 (H): HA 5.549 5.549 4.943 0.606 RESID 43 (H): CA 53.743 53.743 55.346 -1.603 RESID 43 (H): CB 37.784 37.784 31.832 5.952 RESID 43 (H): H 8.605 8.605 8.251 0.354 RESID 44 (R): N 121.777 121.777 121.396 0.381 RESID 44 (R): HA 3.959 3.959 4.365 -0.406 RESID 44 (R): CA 58.185 58.185 55.963 2.222 RESID 44 (R): H 8.395 8.395 8.707 -0.312 RESID 45 (E): N 125.983 125.983 122.289 3.694 RESID 45 (E): HA 4.409 4.409 4.139 0.270 RESID 45 (E): CA 59.887 59.887 59.648 0.240 RESID 45 (E): CB 29.944 29.944 29.776 0.168 RESID 45 (E): H 7.926 7.926 8.956 -1.030 RESID 46 (E): N 118.177 118.177 115.335 2.842 RESID 46 (E): HA 4.251 4.251 4.249 0.002 RESID 46 (E): CA 58.573 58.573 58.182 0.391 RESID 46 (E): CB 26.850 26.850 29.063 -2.213 RESID 46 (E): H 10.750 10.750 8.638 2.112 RESID 47 (I): N 122.609 122.609 118.539 4.070 RESID 47 (I): HA 3.740 3.740 4.223 -0.483 RESID 47 (I): CA 60.549 60.549 60.558 -0.009 RESID 47 (I): CB 34.717 34.717 39.258 -4.542 RESID 47 (I): H 7.166 7.166 7.628 -0.462 RESID 48 (Y): N 122.090 122.090 122.790 -0.700 RESID 48 (Y): HA 3.612 3.612 3.989 -0.377 RESID 48 (Y): CA 62.310 62.310 61.265 1.045 RESID 48 (Y): CB 39.047 39.047 38.034 1.013 RESID 48 (Y): H 8.113 8.113 8.826 -0.713 RESID 49 (Q): N 114.980 114.980 116.658 -1.678 RESID 49 (Q): HA 3.844 3.844 3.734 0.110 RESID 49 (Q): CA 58.565 58.565 57.852 0.712 RESID 49 (Q): CB 28.103 28.103 28.521 -0.418 RESID 49 (Q): H 8.573 8.573 7.914 0.659 RESID 50 (R): N 120.374 120.374 119.941 0.433 RESID 50 (R): HA 3.964 3.964 4.170 -0.206 RESID 50 (R): CA 59.153 59.153 58.564 0.589 RESID 50 (R): CB 30.409 30.409 30.772 -0.363 RESID 50 (R): H 7.176 7.176 7.681 -0.505 RESID 51 (I): N 120.770 120.770 119.272 1.498 RESID 51 (I): HA 3.568 3.568 3.755 -0.187 RESID 51 (I): CA 64.674 64.674 63.894 0.780 RESID 51 (I): CB 38.079 38.079 37.577 0.502 RESID 51 (I): H 7.993 7.993 7.485 0.508 RESID 52 (Q): N 118.553 118.553 116.493 2.060 RESID 52 (Q): HA 3.787 3.787 4.272 -0.485 RESID 52 (Q): CA 57.453 57.453 55.695 1.758 RESID 52 (Q): CB 28.040 28.040 28.568 -0.528 RESID 52 (Q): H 7.927 7.927 7.484 0.443 RESID 53 (A): N 120.448 120.448 120.905 -0.457 RESID 53 (A): HA 4.159 4.159 4.607 -0.448 RESID 53 (A): CA 53.176 53.176 52.057 1.119 RESID 53 (A): CB 18.419 18.419 21.051 -2.632 RESID 53 (A): H 7.600 7.600 7.619 -0.019 RESID 54 (G): N 105.491 105.491 107.894 -2.403 RESID 54 (G): CA 45.517 45.517 45.340 0.176 RESID 54 (G): H 7.671 7.671 8.350 -0.679 RESID 55 (L): N 120.780 120.780 117.336 3.444 RESID 55 (L): HA 4.312 4.312 4.894 -0.582 RESID 55 (L): CA 54.840 54.840 54.446 0.394 RESID 55 (L): CB 42.133 42.133 43.510 -1.377 RESID 55 (L): H 7.640 7.640 8.062 -0.422 RESID 56 (T): N 113.308 113.308 110.166 3.142 RESID 56 (T): HA 4.271 4.271 4.503 -0.232 RESID 56 (T): CA 61.302 61.302 61.777 -0.475 RESID 56 (T): CB 69.901 69.901 69.812 0.089 RESID 56 (T): H 7.788 7.788 8.062 -0.274 RESID 57 (A): N 127.382 127.382 125.118 2.264 RESID 57 (A): HA 4.508 4.508 4.322 0.186 RESID 57 (A): CA 50.519 50.519 52.756 -2.237 RESID 57 (A): CB 18.234 18.234 17.249 0.985 RESID 57 (A): H 8.072 8.072 8.082 -0.010 RESID 58 (P): HA 4.315 4.315 4.415 -0.100 RESID 58 (P): CA 63.349 63.349 62.582 0.767 RESID 58 (P): CB 31.892 31.892 31.929 -0.037 N HA C CA CB H RESID 3 (I): 6.303 0.743 ----- -1.224 -0.731 2.089 RESID 4 (L): -2.107 0.112 ----- -1.365 1.492 0.392 RESID 5 (T): 2.113 0.891 ----- -0.911 0.111 1.225 RESID 6 (R): 1.606 0.393 ----- 0.325 6.521 0.924 RESID 7 (K): -0.660 0.689 ----- -1.370 1.074 0.907 RESID 8 (V): -1.794 -0.436 ----- 2.536 0.800 -0.525 RESID 9 (G): -0.452 ----- ----- -0.337 ----- 0.179 RESID 10 (E): -2.033 0.159 ----- 0.882 1.792 0.292 RESID 11 (S): -0.318 0.655 ----- 0.631 0.353 0.350 RESID 12 (I): 4.290 -0.128 ----- -0.188 -0.265 0.495 RESID 13 (N): 5.865 -0.110 ----- 0.857 -0.430 0.889 RESID 14 (I): 2.601 0.010 ----- -0.089 -3.100 0.017 RESID 15 (G): 2.063 ----- ----- -0.105 ----- 0.481 RESID 16 (D): -1.991 0.201 ----- 0.910 0.923 0.383 RESID 17 (D): -4.276 -0.104 ----- 0.004 -1.333 0.158 RESID 18 (I): -1.323 0.145 ----- -0.320 -2.481 -0.456 RESID 19 (T): 2.066 0.095 ----- -0.647 -0.734 0.296 RESID 20 (I): 1.528 -0.050 ----- -0.420 -1.754 -0.173 RESID 21 (T): 2.996 -0.075 ----- -0.187 0.328 0.516 RESID 22 (I): -3.785 -0.125 ----- -0.219 -3.595 -0.252 RESID 23 (L): 0.542 0.290 ----- -0.703 0.735 0.583 RESID 24 (G): 0.998 ----- ----- 1.126 ----- -0.038 RESID 25 (V): 4.310 -0.455 ----- 3.008 -0.217 0.133 RESID 26 (S): 5.366 0.109 ----- -1.529 -0.578 -0.071 RESID 27 (G): 2.008 ----- ----- 1.010 ----- 0.316 RESID 28 (Q): 0.228 -0.196 ----- -0.260 0.049 0.162 RESID 29 (Q): -2.237 0.282 ----- -0.481 1.500 0.659 RESID 30 (V): 3.588 0.034 ----- -0.492 0.100 0.827 RESID 31 (R): 0.311 0.129 ----- -0.124 0.742 0.363 RESID 32 (I): 2.899 0.029 ----- -0.429 1.033 0.454 RESID 33 (G): -2.740 ----- ----- 1.186 ----- 0.084 RESID 34 (I): 3.780 0.171 ----- 0.774 -0.923 1.303 RESID 35 (N): 5.447 0.124 ----- -0.427 -0.213 0.198 RESID 36 (A): -2.224 -0.177 ----- 0.187 -1.380 0.061 RESID 37 (P): ----- -0.236 ----- 0.763 -0.446 ----- RESID 38 (K): 1.126 -0.267 ----- 1.263 -0.049 -0.067 RESID 39 (D): -4.475 -0.177 ----- -1.289 -1.429 -0.016 RESID 40 (V): 8.207 -0.485 ----- 2.063 -3.449 0.528 RESID 41 (A): 8.962 -0.158 ----- 0.792 -0.716 0.681 RESID 42 (V): 4.788 0.180 ----- -1.092 0.300 0.050 RESID 43 (H): -5.366 0.606 ----- -1.603 5.952 0.354 RESID 44 (R): 0.381 -0.406 ----- 2.222 ----- -0.312 RESID 45 (E): 3.694 0.270 ----- 0.240 0.168 -1.030 RESID 46 (E): 2.842 0.002 ----- 0.391 -2.213 2.112 RESID 47 (I): 4.070 -0.483 ----- -0.009 -4.542 -0.462 RESID 48 (Y): -0.700 -0.377 ----- 1.045 1.013 -0.713 RESID 49 (Q): -1.678 0.110 ----- 0.712 -0.418 0.659 RESID 50 (R): 0.433 -0.206 ----- 0.589 -0.363 -0.505 RESID 51 (I): 1.498 -0.187 ----- 0.780 0.502 0.508 RESID 52 (Q): 2.060 -0.485 ----- 1.758 -0.528 0.443 RESID 53 (A): -0.457 -0.448 ----- 1.119 -2.632 -0.019 RESID 54 (G): -2.403 ----- ----- 0.176 ----- -0.679 RESID 55 (L): 3.444 -0.582 ----- 0.394 -1.377 -0.422 RESID 56 (T): 3.142 -0.232 ----- -0.475 0.089 -0.274 RESID 57 (A): 2.264 0.186 ----- -2.237 0.985 -0.010 RESID 58 (P): ----- -0.100 ----- 0.767 -0.037 ----- DATA CS_STAT_INFO N RMS: 3.381 ppm Count: 55 Average Difference: -1.146 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 63 Average Difference: -0.024 +/- 0.351 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: 1.064 ppm Count: 57 Average Difference: -0.161 +/- 1.061 ppm DATA CS_STAT_INFO CB RMS: 1.904 ppm Count: 50 Average Difference: 0.203 +/- 1.913 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 55 Average Difference: -0.252 +/- 0.602 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.178 -3.767 RESID 2 (L): HA 4.434 4.434 4.820 -0.386 RESID 2 (L): CA 54.276 54.276 55.038 -0.762 RESID 2 (L): CB 42.199 42.199 43.016 -0.817 RESID 2 (L): H 8.389 8.389 8.560 -0.171 RESID 3 (I): N 130.539 130.539 124.151 6.388 RESID 3 (I): HA 4.927 4.927 4.193 0.734 RESID 3 (I): CA 60.154 60.154 61.389 -1.235 RESID 3 (I): CB 37.834 37.834 38.590 -0.756 RESID 3 (I): H 10.459 10.459 8.366 2.093 RESID 4 (L): N 123.187 123.187 126.985 -3.798 RESID 4 (L): HA 4.860 4.860 4.662 0.198 RESID 4 (L): CA 52.454 52.454 53.732 -1.278 RESID 4 (L): CB 46.599 46.599 44.940 1.659 RESID 4 (L): H 8.600 8.600 8.191 0.409 RESID 5 (T): N 116.018 116.018 115.424 0.594 RESID 5 (T): HA 5.507 5.507 4.592 0.915 RESID 5 (T): CA 60.401 60.401 61.664 -1.263 RESID 5 (T): CB 69.984 69.984 69.516 0.468 RESID 5 (T): H 9.416 9.416 8.162 1.254 RESID 6 (R): N 123.849 123.849 123.370 0.479 RESID 6 (R): HA 5.013 5.013 4.450 0.563 RESID 6 (R): CA 55.534 55.534 55.572 -0.038 RESID 6 (R): CB 38.783 38.783 32.935 5.848 RESID 6 (R): H 9.336 9.336 8.298 1.038 RESID 7 (K): N 123.068 123.068 125.154 -2.086 RESID 7 (K): HA 5.099 5.099 4.527 0.572 RESID 7 (K): CA 54.070 54.070 55.119 -1.049 RESID 7 (K): CB 34.344 34.344 34.476 -0.132 RESID 7 (K): H 9.381 9.381 8.957 0.424 RESID 8 (V): N 118.072 118.072 120.181 -2.109 RESID 8 (V): HA 3.304 3.304 3.961 -0.657 RESID 8 (V): CA 65.828 65.828 63.030 2.798 RESID 8 (V): CB 31.572 31.572 31.482 0.090 RESID 8 (V): H 7.682 7.682 8.345 -0.663 RESID 9 (G): N 115.704 115.704 114.374 1.330 RESID 9 (G): CA 44.535 44.535 44.788 -0.253 RESID 9 (G): H 9.252 9.252 9.180 0.072 RESID 10 (E): N 119.256 119.256 120.003 -0.747 RESID 10 (E): HA 4.887 4.887 4.778 0.109 RESID 10 (E): CA 55.758 55.758 54.459 1.299 RESID 10 (E): CB 32.851 32.851 32.470 0.381 RESID 10 (E): H 8.332 8.332 7.845 0.487 RESID 11 (S): N 112.505 112.505 112.957 -0.452 RESID 11 (S): HA 5.879 5.879 5.233 0.646 RESID 11 (S): CA 57.963 57.963 57.134 0.829 RESID 11 (S): CB 66.878 66.878 66.151 0.727 RESID 11 (S): H 8.661 8.661 8.306 0.355 RESID 12 (I): N 124.635 124.635 119.151 5.484 RESID 12 (I): HA 4.370 4.370 4.473 -0.103 RESID 12 (I): CA 59.939 59.939 60.080 -0.141 RESID 12 (I): CB 42.722 42.722 42.954 -0.232 RESID 12 (I): H 9.320 9.320 8.782 0.538 RESID 13 (N): N 126.113 126.113 120.930 5.183 RESID 13 (N): HA 4.989 4.989 5.031 -0.042 RESID 13 (N): CA 53.427 53.427 52.005 1.422 RESID 13 (N): CB 41.434 41.434 41.393 0.041 RESID 13 (N): H 9.349 9.349 8.396 0.953 RESID 14 (I): N 123.849 123.849 122.194 1.655 RESID 14 (I): HA 4.459 4.459 4.402 0.057 RESID 14 (I): CA 60.566 60.566 60.799 -0.233 RESID 14 (I): CB 38.528 38.528 41.699 -3.171 RESID 14 (I): H 8.417 8.417 8.405 0.012 RESID 15 (G): N 115.401 115.401 113.030 2.371 RESID 15 (G): CA 45.936 45.936 46.421 -0.485 RESID 15 (G): H 9.100 9.100 8.568 0.532 RESID 16 (D): N 120.669 120.669 121.778 -1.109 RESID 16 (D): HA 4.936 4.936 4.730 0.206 RESID 16 (D): CA 55.199 55.199 54.344 0.855 RESID 16 (D): CB 42.386 42.386 41.680 0.706 RESID 16 (D): H 8.754 8.754 8.315 0.439 RESID 17 (D): N 115.502 115.502 118.927 -3.425 RESID 17 (D): HA 4.737 4.737 4.773 -0.036 RESID 17 (D): CA 54.077 54.077 53.943 0.134 RESID 17 (D): CB 42.504 42.504 43.704 -1.200 RESID 17 (D): H 8.143 8.143 7.944 0.199 RESID 18 (I): N 118.662 118.662 119.855 -1.193 RESID 18 (I): HA 5.221 5.221 5.034 0.187 RESID 18 (I): CA 60.005 60.005 60.279 -0.274 RESID 18 (I): CB 39.650 39.650 42.254 -2.604 RESID 18 (I): H 7.177 7.177 7.692 -0.515 RESID 19 (T): N 122.983 122.983 120.285 2.698 RESID 19 (T): HA 5.119 5.119 4.902 0.217 RESID 19 (T): CA 60.918 60.918 61.404 -0.486 RESID 19 (T): CB 71.715 71.715 72.122 -0.407 RESID 19 (T): H 8.953 8.953 8.611 0.342 RESID 20 (I): N 123.406 123.406 121.746 1.660 RESID 20 (I): HA 4.925 4.925 5.091 -0.166 RESID 20 (I): CA 58.854 58.854 58.987 -0.133 RESID 20 (I): CB 40.376 40.376 41.779 -1.403 RESID 20 (I): H 8.934 8.934 9.068 -0.134 RESID 21 (T): N 123.706 123.706 119.775 3.931 RESID 21 (T): HA 4.843 4.843 4.934 -0.091 RESID 21 (T): CA 61.530 61.530 61.759 -0.229 RESID 21 (T): CB 71.954 71.954 72.260 -0.306 RESID 21 (T): H 9.413 9.413 9.022 0.391 RESID 22 (I): N 125.648 125.648 126.410 -0.762 RESID 22 (I): HA 4.110 4.110 4.588 -0.478 RESID 22 (I): CA 59.087 59.087 58.348 0.739 RESID 22 (I): CB 33.926 33.926 38.219 -4.293 RESID 22 (I): H 8.081 8.081 8.348 -0.267 RESID 23 (L): N 129.374 129.374 128.384 0.990 RESID 23 (L): HA 4.529 4.529 4.287 0.242 RESID 23 (L): CA 55.574 55.574 56.394 -0.820 RESID 23 (L): CB 42.685 42.685 41.916 0.769 RESID 23 (L): H 8.819 8.819 8.235 0.584 RESID 24 (G): N 104.611 104.611 103.580 1.031 RESID 24 (G): CA 45.905 45.905 44.782 1.123 RESID 24 (G): H 7.537 7.537 7.574 -0.037 RESID 25 (V): N 120.900 120.900 116.122 4.778 RESID 25 (V): HA 4.654 4.654 5.050 -0.396 RESID 25 (V): CA 61.477 61.477 59.325 2.152 RESID 25 (V): CB 35.740 35.740 35.809 -0.069 RESID 25 (V): H 8.454 8.454 8.260 0.194 RESID 26 (S): N 121.619 121.619 119.248 2.371 RESID 26 (S): HA 4.676 4.676 4.704 -0.028 RESID 26 (S): CA 56.360 56.360 58.169 -1.809 RESID 26 (S): CB 63.802 63.802 63.889 -0.087 RESID 26 (S): H 8.571 8.571 8.760 -0.189 RESID 27 (G): N 118.284 118.284 114.201 4.083 RESID 27 (G): CA 47.415 47.415 46.792 0.623 RESID 27 (G): H 9.023 9.023 8.643 0.380 RESID 28 (Q): N 124.398 124.398 124.271 0.127 RESID 28 (Q): HA 4.290 4.290 4.459 -0.169 RESID 28 (Q): CA 55.212 55.212 55.597 -0.385 RESID 28 (Q): CB 29.553 29.553 29.358 0.195 RESID 28 (Q): H 8.776 8.776 8.623 0.153 RESID 29 (Q): N 117.501 117.501 120.122 -2.621 RESID 29 (Q): HA 4.630 4.630 4.346 0.284 RESID 29 (Q): CA 55.294 55.294 55.891 -0.597 RESID 29 (Q): CB 31.682 31.682 30.024 1.658 RESID 29 (Q): H 8.289 8.289 7.581 0.708 RESID 30 (V): N 124.451 124.451 121.433 3.018 RESID 30 (V): HA 4.578 4.578 4.520 0.058 RESID 30 (V): CA 60.464 60.464 61.468 -1.004 RESID 30 (V): CB 34.413 34.413 33.933 0.480 RESID 30 (V): H 9.174 9.174 8.403 0.771 RESID 31 (R): N 128.251 128.251 127.833 0.418 RESID 31 (R): HA 4.637 4.637 4.607 0.030 RESID 31 (R): CA 55.501 55.501 55.508 -0.007 RESID 31 (R): CB 31.826 31.826 30.965 0.861 RESID 31 (R): H 8.765 8.765 8.449 0.316 RESID 32 (I): N 127.573 127.573 124.091 3.482 RESID 32 (I): HA 4.660 4.660 4.744 -0.084 RESID 32 (I): CA 59.568 59.568 59.645 -0.077 RESID 32 (I): CB 41.055 41.055 41.050 0.005 RESID 32 (I): H 8.949 8.949 8.441 0.508 RESID 33 (G): N 112.581 112.581 113.397 -0.816 RESID 33 (G): CA 44.594 44.594 43.313 1.281 RESID 33 (G): H 9.127 9.127 8.798 0.329 RESID 34 (I): N 124.726 124.726 120.544 4.182 RESID 34 (I): HA 4.830 4.830 4.761 0.069 RESID 34 (I): CA 60.950 60.950 60.154 0.796 RESID 34 (I): CB 41.304 41.304 42.406 -1.102 RESID 34 (I): H 9.599 9.599 8.335 1.264 RESID 35 (N): N 129.529 129.529 123.983 5.546 RESID 35 (N): HA 5.095 5.095 4.969 0.126 RESID 35 (N): CA 52.000 52.000 52.428 -0.428 RESID 35 (N): CB 40.148 40.148 40.348 -0.200 RESID 35 (N): H 9.035 9.035 8.858 0.177 RESID 36 (A): N 125.575 125.575 127.373 -1.798 RESID 36 (A): HA 5.060 5.060 5.202 -0.142 RESID 36 (A): CA 49.316 49.316 49.372 -0.056 RESID 36 (A): CB 19.898 19.898 21.066 -1.168 RESID 36 (A): H 8.231 8.231 8.119 0.112 RESID 37 (P): HA 4.412 4.412 4.529 -0.117 RESID 37 (P): CA 62.900 62.900 62.113 0.787 RESID 37 (P): CB 32.325 32.325 32.928 -0.603 RESID 38 (K): N 121.064 121.064 121.601 -0.537 RESID 38 (K): HA 3.793 3.793 4.093 -0.300 RESID 38 (K): CA 58.798 58.798 57.669 1.129 RESID 38 (K): CB 31.843 31.843 31.689 0.154 RESID 38 (K): H 8.555 8.555 8.565 -0.010 RESID 39 (D): N 113.867 113.867 118.836 -4.969 RESID 39 (D): HA 4.354 4.354 4.477 -0.123 RESID 39 (D): CA 53.955 53.955 55.201 -1.246 RESID 39 (D): CB 39.712 39.712 40.987 -1.275 RESID 39 (D): H 8.159 8.159 8.369 -0.210 RESID 40 (V): N 122.635 122.635 114.644 7.991 RESID 40 (V): HA 3.970 3.970 4.431 -0.461 RESID 40 (V): CA 61.806 61.806 59.808 1.998 RESID 40 (V): CB 31.972 31.972 35.171 -3.199 RESID 40 (V): H 8.050 8.050 7.515 0.535 RESID 41 (A): N 133.705 133.705 126.143 7.562 RESID 41 (A): HA 4.455 4.455 4.838 -0.383 RESID 41 (A): CA 52.144 52.144 51.149 0.995 RESID 41 (A): CB 18.921 18.921 20.013 -1.092 RESID 41 (A): H 8.917 8.917 8.253 0.664 RESID 42 (V): N 125.251 125.251 120.556 4.695 RESID 42 (V): HA 4.399 4.399 4.246 0.153 RESID 42 (V): CA 60.587 60.587 61.468 -0.881 RESID 42 (V): CB 33.572 33.572 33.182 0.390 RESID 42 (V): H 7.870 7.870 7.865 0.005 RESID 43 (H): N 118.702 118.702 124.020 -5.318 RESID 43 (H): HA 5.549 5.549 4.855 0.694 RESID 43 (H): CA 53.743 53.743 55.254 -1.511 RESID 43 (H): CB 37.784 37.784 31.869 5.915 RESID 43 (H): H 8.605 8.605 8.272 0.333 RESID 44 (R): N 121.777 121.777 121.528 0.249 RESID 44 (R): HA 3.959 3.959 4.338 -0.379 RESID 44 (R): CA 58.185 58.185 56.120 2.065 RESID 44 (R): H 8.395 8.395 8.712 -0.317 RESID 45 (E): N 125.983 125.983 122.433 3.550 RESID 45 (E): HA 4.409 4.409 4.127 0.282 RESID 45 (E): CA 59.887 59.887 59.785 0.102 RESID 45 (E): CB 29.944 29.944 29.846 0.098 RESID 45 (E): H 7.926 7.926 8.924 -0.998 RESID 46 (E): N 118.177 118.177 119.703 -1.526 RESID 46 (E): HA 4.251 4.251 4.195 0.056 RESID 46 (E): CA 58.573 58.573 58.865 -0.292 RESID 46 (E): CB 26.850 26.850 29.004 -2.154 RESID 46 (E): H 10.750 10.750 8.570 2.180 RESID 47 (I): N 122.609 122.609 118.435 4.174 RESID 47 (I): HA 3.740 3.740 3.839 -0.099 RESID 47 (I): CA 60.549 60.549 62.074 -1.525 RESID 47 (I): CB 34.717 34.717 37.267 -2.550 RESID 47 (I): H 7.166 7.166 7.772 -0.606 RESID 48 (Y): N 122.090 122.090 121.209 0.881 RESID 48 (Y): HA 3.612 3.612 3.893 -0.281 RESID 48 (Y): CA 62.310 62.310 61.014 1.296 RESID 48 (Y): CB 39.047 39.047 37.900 1.147 RESID 48 (Y): H 8.113 8.113 8.606 -0.493 RESID 49 (Q): N 114.980 114.980 115.295 -0.315 RESID 49 (Q): HA 3.844 3.844 3.665 0.179 RESID 49 (Q): CA 58.565 58.565 57.519 1.046 RESID 49 (Q): CB 28.103 28.103 28.169 -0.066 RESID 49 (Q): H 8.573 8.573 8.097 0.476 RESID 50 (R): N 120.374 120.374 119.089 1.285 RESID 50 (R): HA 3.964 3.964 4.208 -0.244 RESID 50 (R): CA 59.153 59.153 58.125 1.028 RESID 50 (R): CB 30.409 30.409 30.760 -0.351 RESID 50 (R): H 7.176 7.176 7.606 -0.430 RESID 51 (I): N 120.770 120.770 119.889 0.881 RESID 51 (I): HA 3.568 3.568 3.765 -0.197 RESID 51 (I): CA 64.674 64.674 63.759 0.915 RESID 51 (I): CB 38.079 38.079 37.728 0.351 RESID 51 (I): H 7.993 7.993 7.623 0.370 RESID 52 (Q): N 118.553 118.553 116.537 2.016 RESID 52 (Q): HA 3.787 3.787 4.310 -0.523 RESID 52 (Q): CA 57.453 57.453 55.311 2.142 RESID 52 (Q): CB 28.040 28.040 28.718 -0.677 RESID 52 (Q): H 7.927 7.927 7.561 0.366 RESID 53 (A): N 120.448 120.448 120.637 -0.189 RESID 53 (A): HA 4.159 4.159 4.540 -0.381 RESID 53 (A): CA 53.176 53.176 52.113 1.063 RESID 53 (A): CB 18.419 18.419 20.140 -1.721 RESID 53 (A): H 7.600 7.600 7.525 0.075 RESID 54 (G): N 105.491 105.491 106.611 -1.120 RESID 54 (G): CA 45.517 45.517 44.818 0.699 RESID 54 (G): H 7.671 7.671 7.927 -0.256 RESID 55 (L): N 120.780 120.780 118.501 2.279 RESID 55 (L): HA 4.312 4.312 4.018 0.294 RESID 55 (L): CA 54.840 54.840 55.814 -0.974 RESID 55 (L): CB 42.133 42.133 40.694 1.440 RESID 55 (L): H 7.640 7.640 7.709 -0.069 RESID 56 (T): N 113.308 113.308 111.626 1.682 RESID 56 (T): HA 4.271 4.271 4.367 -0.096 RESID 56 (T): CA 61.302 61.302 62.280 -0.978 RESID 56 (T): CB 69.901 69.901 70.151 -0.250 RESID 56 (T): H 7.788 7.788 8.133 -0.345 RESID 57 (A): N 127.382 127.382 124.149 3.233 RESID 57 (A): HA 4.508 4.508 4.629 -0.121 RESID 57 (A): CA 50.519 50.519 51.123 -0.604 RESID 57 (A): CB 18.234 18.234 18.987 -0.753 RESID 57 (A): H 8.072 8.072 7.782 0.290 RESID 58 (P): HA 4.315 4.315 4.249 0.066 RESID 58 (P): CA 63.349 63.349 64.675 -1.326 RESID 58 (P): CB 31.892 31.892 32.085 -0.193 N HA C CA CB H RESID 3 (I): 6.388 0.734 ----- -1.235 -0.756 2.093 RESID 4 (L): -3.798 0.198 ----- -1.278 1.659 0.409 RESID 5 (T): 0.594 0.915 ----- -1.263 0.468 1.254 RESID 6 (R): 0.479 0.563 ----- -0.038 5.848 1.038 RESID 7 (K): -2.086 0.572 ----- -1.049 -0.132 0.424 RESID 8 (V): -2.109 -0.657 ----- 2.798 0.090 -0.663 RESID 9 (G): 1.330 ----- ----- -0.253 ----- 0.072 RESID 10 (E): -0.747 0.109 ----- 1.299 0.381 0.487 RESID 11 (S): -0.452 0.646 ----- 0.829 0.727 0.355 RESID 12 (I): 5.484 -0.103 ----- -0.141 -0.232 0.538 RESID 13 (N): 5.183 -0.042 ----- 1.422 0.041 0.953 RESID 14 (I): 1.655 0.057 ----- -0.233 -3.171 0.012 RESID 15 (G): 2.371 ----- ----- -0.485 ----- 0.532 RESID 16 (D): -1.109 0.206 ----- 0.855 0.706 0.439 RESID 17 (D): -3.425 -0.036 ----- 0.134 -1.200 0.199 RESID 18 (I): -1.193 0.187 ----- -0.274 -2.604 -0.515 RESID 19 (T): 2.698 0.217 ----- -0.486 -0.407 0.342 RESID 20 (I): 1.660 -0.166 ----- -0.133 -1.403 -0.134 RESID 21 (T): 3.931 -0.091 ----- -0.229 -0.306 0.391 RESID 22 (I): -0.762 -0.478 ----- 0.739 -4.293 -0.267 RESID 23 (L): 0.990 0.242 ----- -0.820 0.769 0.584 RESID 24 (G): 1.031 ----- ----- 1.123 ----- -0.037 RESID 25 (V): 4.778 -0.396 ----- 2.152 -0.069 0.194 RESID 26 (S): 2.371 -0.028 ----- -1.809 -0.087 -0.189 RESID 27 (G): 4.083 ----- ----- 0.623 ----- 0.380 RESID 28 (Q): 0.127 -0.169 ----- -0.385 0.195 0.153 RESID 29 (Q): -2.621 0.284 ----- -0.597 1.658 0.708 RESID 30 (V): 3.018 0.058 ----- -1.004 0.480 0.771 RESID 31 (R): 0.418 0.030 ----- -0.007 0.861 0.316 RESID 32 (I): 3.482 -0.084 ----- -0.077 0.005 0.508 RESID 33 (G): -0.816 ----- ----- 1.281 ----- 0.329 RESID 34 (I): 4.182 0.069 ----- 0.796 -1.102 1.264 RESID 35 (N): 5.546 0.126 ----- -0.428 -0.200 0.177 RESID 36 (A): -1.798 -0.142 ----- -0.056 -1.168 0.112 RESID 37 (P): ----- -0.117 ----- 0.787 -0.603 ----- RESID 38 (K): -0.537 -0.300 ----- 1.129 0.154 -0.010 RESID 39 (D): -4.969 -0.123 ----- -1.246 -1.275 -0.210 RESID 40 (V): 7.991 -0.461 ----- 1.998 -3.199 0.535 RESID 41 (A): 7.562 -0.383 ----- 0.995 -1.092 0.664 RESID 42 (V): 4.695 0.153 ----- -0.881 0.390 0.005 RESID 43 (H): -5.318 0.694 ----- -1.511 5.915 0.333 RESID 44 (R): 0.249 -0.379 ----- 2.065 ----- -0.317 RESID 45 (E): 3.550 0.282 ----- 0.102 0.098 -0.998 RESID 46 (E): -1.526 0.056 ----- -0.292 -2.154 2.180 RESID 47 (I): 4.174 -0.099 ----- -1.525 -2.550 -0.606 RESID 48 (Y): 0.881 -0.281 ----- 1.296 1.147 -0.493 RESID 49 (Q): -0.315 0.179 ----- 1.046 -0.066 0.476 RESID 50 (R): 1.285 -0.244 ----- 1.028 -0.351 -0.430 RESID 51 (I): 0.881 -0.197 ----- 0.915 0.351 0.370 RESID 52 (Q): 2.016 -0.523 ----- 2.142 -0.677 0.366 RESID 53 (A): -0.189 -0.381 ----- 1.063 -1.721 0.075 RESID 54 (G): -1.120 ----- ----- 0.699 ----- -0.256 RESID 55 (L): 2.279 0.294 ----- -0.974 1.440 -0.069 RESID 56 (T): 1.682 -0.096 ----- -0.978 -0.250 -0.345 RESID 57 (A): 3.233 -0.121 ----- -0.604 -0.753 0.290 RESID 58 (P): ----- 0.066 ----- -1.326 -0.193 ----- DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 55 Average Difference: -1.157 +/- 3.034 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 63 Average Difference: -0.042 +/- 0.356 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: 1.092 ppm Count: 57 Average Difference: -0.122 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.750 ppm Count: 50 Average Difference: 0.189 +/- 1.757 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 55 Average Difference: -0.266 +/- 0.589 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.385 -3.974 RESID 2 (L): HA 4.434 4.434 4.820 -0.386 RESID 2 (L): CA 54.276 54.276 54.947 -0.671 RESID 2 (L): CB 42.199 42.199 42.756 -0.557 RESID 2 (L): H 8.389 8.389 8.568 -0.179 RESID 3 (I): N 130.539 130.539 124.518 6.021 RESID 3 (I): HA 4.927 4.927 4.157 0.770 RESID 3 (I): CA 60.154 60.154 61.443 -1.289 RESID 3 (I): CB 37.834 37.834 38.558 -0.724 RESID 3 (I): H 10.459 10.459 8.388 2.071 RESID 4 (L): N 123.187 123.187 125.215 -2.028 RESID 4 (L): HA 4.860 4.860 4.745 0.115 RESID 4 (L): CA 52.454 52.454 53.803 -1.349 RESID 4 (L): CB 46.599 46.599 45.034 1.565 RESID 4 (L): H 8.600 8.600 8.158 0.442 RESID 5 (T): N 116.018 116.018 113.695 2.323 RESID 5 (T): HA 5.507 5.507 4.657 0.850 RESID 5 (T): CA 60.401 60.401 61.333 -0.932 RESID 5 (T): CB 69.984 69.984 69.860 0.124 RESID 5 (T): H 9.416 9.416 8.200 1.216 RESID 6 (R): N 123.849 123.849 122.907 0.942 RESID 6 (R): HA 5.013 5.013 4.503 0.510 RESID 6 (R): CA 55.534 55.534 55.632 -0.098 RESID 6 (R): CB 38.783 38.783 32.571 6.212 RESID 6 (R): H 9.336 9.336 8.450 0.886 RESID 7 (K): N 123.068 123.068 124.753 -1.685 RESID 7 (K): HA 5.099 5.099 4.526 0.573 RESID 7 (K): CA 54.070 54.070 54.996 -0.926 RESID 7 (K): CB 34.344 34.344 34.479 -0.135 RESID 7 (K): H 9.381 9.381 9.106 0.275 RESID 8 (V): N 118.072 118.072 120.491 -2.419 RESID 8 (V): HA 3.304 3.304 3.924 -0.620 RESID 8 (V): CA 65.828 65.828 62.645 3.183 RESID 8 (V): CB 31.572 31.572 30.760 0.812 RESID 8 (V): H 7.682 7.682 8.322 -0.640 RESID 9 (G): N 115.704 115.704 115.752 -0.048 RESID 9 (G): CA 44.535 44.535 44.844 -0.309 RESID 9 (G): H 9.252 9.252 9.202 0.050 RESID 10 (E): N 119.256 119.256 119.286 -0.030 RESID 10 (E): HA 4.887 4.887 4.780 0.107 RESID 10 (E): CA 55.758 55.758 54.633 1.125 RESID 10 (E): CB 32.851 32.851 32.485 0.366 RESID 10 (E): H 8.332 8.332 7.891 0.441 RESID 11 (S): N 112.505 112.505 112.901 -0.396 RESID 11 (S): HA 5.879 5.879 5.239 0.640 RESID 11 (S): CA 57.963 57.963 57.380 0.584 RESID 11 (S): CB 66.878 66.878 66.423 0.455 RESID 11 (S): H 8.661 8.661 8.382 0.279 RESID 12 (I): N 124.635 124.635 119.858 4.777 RESID 12 (I): HA 4.370 4.370 4.457 -0.087 RESID 12 (I): CA 59.939 59.939 60.370 -0.431 RESID 12 (I): CB 42.722 42.722 42.891 -0.169 RESID 12 (I): H 9.320 9.320 8.709 0.611 RESID 13 (N): N 126.113 126.113 120.233 5.880 RESID 13 (N): HA 4.989 4.989 5.200 -0.211 RESID 13 (N): CA 53.427 53.427 52.550 0.877 RESID 13 (N): CB 41.434 41.434 41.798 -0.364 RESID 13 (N): H 9.349 9.349 8.460 0.889 RESID 14 (I): N 123.849 123.849 121.190 2.659 RESID 14 (I): HA 4.459 4.459 4.461 -0.002 RESID 14 (I): CA 60.566 60.566 60.620 -0.054 RESID 14 (I): CB 38.528 38.528 41.593 -3.065 RESID 14 (I): H 8.417 8.417 8.400 0.017 RESID 15 (G): N 115.401 115.401 112.754 2.647 RESID 15 (G): CA 45.936 45.936 46.395 -0.459 RESID 15 (G): H 9.100 9.100 8.580 0.520 RESID 16 (D): N 120.669 120.669 121.666 -0.997 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.349 0.850 RESID 16 (D): CB 42.386 42.386 41.403 0.983 RESID 16 (D): H 8.754 8.754 8.272 0.482 RESID 17 (D): N 115.502 115.502 119.013 -3.511 RESID 17 (D): HA 4.737 4.737 4.774 -0.037 RESID 17 (D): CA 54.077 54.077 53.937 0.140 RESID 17 (D): CB 42.504 42.504 43.693 -1.188 RESID 17 (D): H 8.143 8.143 7.944 0.199 RESID 18 (I): N 118.662 118.662 119.952 -1.290 RESID 18 (I): HA 5.221 5.221 5.040 0.181 RESID 18 (I): CA 60.005 60.005 60.311 -0.306 RESID 18 (I): CB 39.650 39.650 42.114 -2.464 RESID 18 (I): H 7.177 7.177 7.660 -0.483 RESID 19 (T): N 122.983 122.983 120.818 2.165 RESID 19 (T): HA 5.119 5.119 5.027 0.092 RESID 19 (T): CA 60.918 60.918 61.323 -0.405 RESID 19 (T): CB 71.715 71.715 72.159 -0.444 RESID 19 (T): H 8.953 8.953 8.628 0.325 RESID 20 (I): N 123.406 123.406 121.938 1.468 RESID 20 (I): HA 4.925 4.925 4.991 -0.066 RESID 20 (I): CA 58.854 58.854 59.039 -0.185 RESID 20 (I): CB 40.376 40.376 41.846 -1.470 RESID 20 (I): H 8.934 8.934 9.074 -0.140 RESID 21 (T): N 123.706 123.706 120.960 2.746 RESID 21 (T): HA 4.843 4.843 4.906 -0.063 RESID 21 (T): CA 61.530 61.530 61.720 -0.190 RESID 21 (T): CB 71.954 71.954 71.365 0.589 RESID 21 (T): H 9.413 9.413 8.964 0.449 RESID 22 (I): N 125.648 125.648 129.650 -4.002 RESID 22 (I): HA 4.110 4.110 4.224 -0.114 RESID 22 (I): CA 59.087 59.087 59.323 -0.236 RESID 22 (I): CB 33.926 33.926 37.471 -3.545 RESID 22 (I): H 8.081 8.081 8.335 -0.254 RESID 23 (L): N 129.374 129.374 128.548 0.826 RESID 23 (L): HA 4.529 4.529 4.232 0.297 RESID 23 (L): CA 55.574 55.574 56.245 -0.671 RESID 23 (L): CB 42.685 42.685 41.840 0.845 RESID 23 (L): H 8.819 8.819 8.226 0.593 RESID 24 (G): N 104.611 104.611 103.572 1.039 RESID 24 (G): CA 45.905 45.905 44.774 1.131 RESID 24 (G): H 7.537 7.537 7.557 -0.020 RESID 25 (V): N 120.900 120.900 116.394 4.506 RESID 25 (V): HA 4.654 4.654 4.948 -0.294 RESID 25 (V): CA 61.477 61.477 58.351 3.126 RESID 25 (V): CB 35.740 35.740 35.751 -0.011 RESID 25 (V): H 8.454 8.454 8.248 0.206 RESID 26 (S): N 121.619 121.619 117.694 3.925 RESID 26 (S): HA 4.676 4.676 4.718 -0.042 RESID 26 (S): CA 56.360 56.360 58.050 -1.690 RESID 26 (S): CB 63.802 63.802 63.678 0.124 RESID 26 (S): H 8.571 8.571 8.293 0.278 RESID 27 (G): N 118.284 118.284 117.744 0.540 RESID 27 (G): CA 47.415 47.415 46.648 0.767 RESID 27 (G): H 9.023 9.023 8.716 0.307 RESID 28 (Q): N 124.398 124.398 124.104 0.294 RESID 28 (Q): HA 4.290 4.290 4.505 -0.215 RESID 28 (Q): CA 55.212 55.212 55.446 -0.234 RESID 28 (Q): CB 29.553 29.553 29.510 0.043 RESID 28 (Q): H 8.776 8.776 8.592 0.184 RESID 29 (Q): N 117.501 117.501 120.143 -2.642 RESID 29 (Q): HA 4.630 4.630 4.345 0.285 RESID 29 (Q): CA 55.294 55.294 55.795 -0.501 RESID 29 (Q): CB 31.682 31.682 30.074 1.608 RESID 29 (Q): H 8.289 8.289 7.787 0.502 RESID 30 (V): N 124.451 124.451 120.514 3.937 RESID 30 (V): HA 4.578 4.578 4.490 0.088 RESID 30 (V): CA 60.464 60.464 61.311 -0.847 RESID 30 (V): CB 34.413 34.413 33.426 0.987 RESID 30 (V): H 9.174 9.174 8.365 0.809 RESID 31 (R): N 128.251 128.251 127.937 0.314 RESID 31 (R): HA 4.637 4.637 4.505 0.132 RESID 31 (R): CA 55.501 55.501 55.654 -0.153 RESID 31 (R): CB 31.826 31.826 30.781 1.045 RESID 31 (R): H 8.765 8.765 8.484 0.281 RESID 32 (I): N 127.573 127.573 125.051 2.522 RESID 32 (I): HA 4.660 4.660 4.579 0.081 RESID 32 (I): CA 59.568 59.568 60.023 -0.455 RESID 32 (I): CB 41.055 41.055 39.737 1.318 RESID 32 (I): H 8.949 8.949 8.411 0.538 RESID 33 (G): N 112.581 112.581 115.542 -2.961 RESID 33 (G): CA 44.594 44.594 43.461 1.133 RESID 33 (G): H 9.127 9.127 9.059 0.068 RESID 34 (I): N 124.726 124.726 120.939 3.787 RESID 34 (I): HA 4.830 4.830 4.670 0.160 RESID 34 (I): CA 60.950 60.950 60.158 0.791 RESID 34 (I): CB 41.304 41.304 42.239 -0.935 RESID 34 (I): H 9.599 9.599 8.283 1.316 RESID 35 (N): N 129.529 129.529 124.121 5.408 RESID 35 (N): HA 5.095 5.095 4.975 0.120 RESID 35 (N): CA 52.000 52.000 52.407 -0.408 RESID 35 (N): CB 40.148 40.148 40.364 -0.216 RESID 35 (N): H 9.035 9.035 8.810 0.225 RESID 36 (A): N 125.575 125.575 127.823 -2.248 RESID 36 (A): HA 5.060 5.060 5.171 -0.111 RESID 36 (A): CA 49.316 49.316 49.428 -0.112 RESID 36 (A): CB 19.898 19.898 21.018 -1.120 RESID 36 (A): H 8.231 8.231 8.128 0.103 RESID 37 (P): HA 4.412 4.412 4.528 -0.116 RESID 37 (P): CA 62.900 62.900 62.128 0.772 RESID 37 (P): CB 32.325 32.325 32.684 -0.359 RESID 38 (K): N 121.064 121.064 121.763 -0.699 RESID 38 (K): HA 3.793 3.793 4.047 -0.254 RESID 38 (K): CA 58.798 58.798 57.702 1.096 RESID 38 (K): CB 31.843 31.843 31.690 0.153 RESID 38 (K): H 8.555 8.555 8.461 0.094 RESID 39 (D): N 113.867 113.867 118.539 -4.672 RESID 39 (D): HA 4.354 4.354 4.496 -0.142 RESID 39 (D): CA 53.955 53.955 54.792 -0.837 RESID 39 (D): CB 39.712 39.712 41.127 -1.415 RESID 39 (D): H 8.159 8.159 8.212 -0.053 RESID 40 (V): N 122.635 122.635 114.348 8.287 RESID 40 (V): HA 3.970 3.970 4.459 -0.489 RESID 40 (V): CA 61.806 61.806 59.779 2.027 RESID 40 (V): CB 31.972 31.972 35.481 -3.509 RESID 40 (V): H 8.050 8.050 7.452 0.598 RESID 41 (A): N 133.705 133.705 125.690 8.015 RESID 41 (A): HA 4.455 4.455 4.827 -0.372 RESID 41 (A): CA 52.144 52.144 51.259 0.885 RESID 41 (A): CB 18.921 18.921 19.820 -0.898 RESID 41 (A): H 8.917 8.917 8.289 0.628 RESID 42 (V): N 125.251 125.251 120.257 4.994 RESID 42 (V): HA 4.399 4.399 4.225 0.174 RESID 42 (V): CA 60.587 60.587 61.671 -1.084 RESID 42 (V): CB 33.572 33.572 33.275 0.297 RESID 42 (V): H 7.870 7.870 7.848 0.022 RESID 43 (H): N 118.702 118.702 123.936 -5.234 RESID 43 (H): HA 5.549 5.549 4.936 0.613 RESID 43 (H): CA 53.743 53.743 55.329 -1.586 RESID 43 (H): CB 37.784 37.784 31.779 6.005 RESID 43 (H): H 8.605 8.605 8.250 0.355 RESID 44 (R): N 121.777 121.777 121.445 0.332 RESID 44 (R): HA 3.959 3.959 4.379 -0.420 RESID 44 (R): CA 58.185 58.185 55.995 2.191 RESID 44 (R): H 8.395 8.395 8.697 -0.302 RESID 45 (E): N 125.983 125.983 122.315 3.668 RESID 45 (E): HA 4.409 4.409 4.166 0.243 RESID 45 (E): CA 59.887 59.887 59.603 0.284 RESID 45 (E): CB 29.944 29.944 29.820 0.124 RESID 45 (E): H 7.926 7.926 8.982 -1.056 RESID 46 (E): N 118.177 118.177 115.470 2.707 RESID 46 (E): HA 4.251 4.251 4.272 -0.021 RESID 46 (E): CA 58.573 58.573 58.010 0.563 RESID 46 (E): CB 26.850 26.850 29.149 -2.299 RESID 46 (E): H 10.750 10.750 8.632 2.118 RESID 47 (I): N 122.609 122.609 119.106 3.503 RESID 47 (I): HA 3.740 3.740 4.234 -0.494 RESID 47 (I): CA 60.549 60.549 60.743 -0.195 RESID 47 (I): CB 34.717 34.717 39.291 -4.574 RESID 47 (I): H 7.166 7.166 7.694 -0.528 RESID 48 (Y): N 122.090 122.090 121.831 0.259 RESID 48 (Y): HA 3.612 3.612 3.923 -0.311 RESID 48 (Y): CA 62.310 62.310 60.965 1.345 RESID 48 (Y): CB 39.047 39.047 38.130 0.917 RESID 48 (Y): H 8.113 8.113 8.727 -0.614 RESID 49 (Q): N 114.980 114.980 116.528 -1.548 RESID 49 (Q): HA 3.844 3.844 3.674 0.170 RESID 49 (Q): CA 58.565 58.565 57.781 0.784 RESID 49 (Q): CB 28.103 28.103 28.475 -0.372 RESID 49 (Q): H 8.573 8.573 7.956 0.617 RESID 50 (R): N 120.374 120.374 119.960 0.414 RESID 50 (R): HA 3.964 3.964 4.173 -0.209 RESID 50 (R): CA 59.153 59.153 58.409 0.744 RESID 50 (R): CB 30.409 30.409 30.683 -0.274 RESID 50 (R): H 7.176 7.176 7.624 -0.448 RESID 51 (I): N 120.770 120.770 119.018 1.752 RESID 51 (I): HA 3.568 3.568 3.799 -0.231 RESID 51 (I): CA 64.674 64.674 63.780 0.894 RESID 51 (I): CB 38.079 38.079 37.726 0.353 RESID 51 (I): H 7.993 7.993 7.526 0.467 RESID 52 (Q): N 118.553 118.553 116.500 2.053 RESID 52 (Q): HA 3.787 3.787 4.286 -0.499 RESID 52 (Q): CA 57.453 57.453 55.576 1.877 RESID 52 (Q): CB 28.040 28.040 28.797 -0.757 RESID 52 (Q): H 7.927 7.927 7.517 0.410 RESID 53 (A): N 120.448 120.448 120.215 0.233 RESID 53 (A): HA 4.159 4.159 4.624 -0.465 RESID 53 (A): CA 53.176 53.176 52.051 1.125 RESID 53 (A): CB 18.419 18.419 20.954 -2.535 RESID 53 (A): H 7.600 7.600 7.794 -0.194 RESID 54 (G): N 105.491 105.491 106.644 -1.153 RESID 54 (G): CA 45.517 45.517 45.412 0.105 RESID 54 (G): H 7.671 7.671 7.777 -0.106 RESID 55 (L): N 120.780 120.780 120.078 0.702 RESID 55 (L): HA 4.312 4.312 4.864 -0.552 RESID 55 (L): CA 54.840 54.840 54.013 0.827 RESID 55 (L): CB 42.133 42.133 44.350 -2.217 RESID 55 (L): H 7.640 7.640 8.363 -0.723 RESID 56 (T): N 113.308 113.308 112.719 0.589 RESID 56 (T): HA 4.271 4.271 4.435 -0.164 RESID 56 (T): CA 61.302 61.302 62.595 -1.293 RESID 56 (T): CB 69.901 69.901 70.016 -0.115 RESID 56 (T): H 7.788 7.788 8.238 -0.450 RESID 57 (A): N 127.382 127.382 124.244 3.138 RESID 57 (A): HA 4.508 4.508 4.571 -0.063 RESID 57 (A): CA 50.519 50.519 51.289 -0.770 RESID 57 (A): CB 18.234 18.234 18.838 -0.604 RESID 57 (A): H 8.072 8.072 7.712 0.360 RESID 58 (P): HA 4.315 4.315 4.420 -0.105 RESID 58 (P): CA 63.349 63.349 62.774 0.575 RESID 58 (P): CB 31.892 31.892 32.270 -0.378 N HA C CA CB H RESID 3 (I): 6.021 0.770 ----- -1.289 -0.724 2.071 RESID 4 (L): -2.028 0.115 ----- -1.349 1.565 0.442 RESID 5 (T): 2.323 0.850 ----- -0.932 0.124 1.216 RESID 6 (R): 0.942 0.510 ----- -0.098 6.212 0.886 RESID 7 (K): -1.685 0.573 ----- -0.926 -0.135 0.275 RESID 8 (V): -2.419 -0.620 ----- 3.183 0.812 -0.640 RESID 9 (G): -0.048 ----- ----- -0.309 ----- 0.050 RESID 10 (E): -0.030 0.107 ----- 1.125 0.366 0.441 RESID 11 (S): -0.396 0.640 ----- 0.584 0.455 0.279 RESID 12 (I): 4.777 -0.087 ----- -0.431 -0.169 0.611 RESID 13 (N): 5.880 -0.211 ----- 0.877 -0.364 0.889 RESID 14 (I): 2.659 -0.002 ----- -0.054 -3.065 0.017 RESID 15 (G): 2.647 ----- ----- -0.459 ----- 0.520 RESID 16 (D): -0.997 0.205 ----- 0.850 0.983 0.482 RESID 17 (D): -3.511 -0.037 ----- 0.140 -1.188 0.199 RESID 18 (I): -1.290 0.181 ----- -0.306 -2.464 -0.483 RESID 19 (T): 2.165 0.092 ----- -0.405 -0.444 0.325 RESID 20 (I): 1.468 -0.066 ----- -0.185 -1.470 -0.140 RESID 21 (T): 2.746 -0.063 ----- -0.190 0.589 0.449 RESID 22 (I): -4.002 -0.114 ----- -0.236 -3.545 -0.254 RESID 23 (L): 0.826 0.297 ----- -0.671 0.845 0.593 RESID 24 (G): 1.039 ----- ----- 1.131 ----- -0.020 RESID 25 (V): 4.506 -0.294 ----- 3.126 -0.011 0.206 RESID 26 (S): 3.925 -0.042 ----- -1.690 0.124 0.278 RESID 27 (G): 0.540 ----- ----- 0.767 ----- 0.307 RESID 28 (Q): 0.294 -0.215 ----- -0.234 0.043 0.184 RESID 29 (Q): -2.642 0.285 ----- -0.501 1.608 0.502 RESID 30 (V): 3.937 0.088 ----- -0.847 0.987 0.809 RESID 31 (R): 0.314 0.132 ----- -0.153 1.045 0.281 RESID 32 (I): 2.522 0.081 ----- -0.455 1.318 0.538 RESID 33 (G): -2.961 ----- ----- 1.133 ----- 0.068 RESID 34 (I): 3.787 0.160 ----- 0.791 -0.935 1.316 RESID 35 (N): 5.408 0.120 ----- -0.408 -0.216 0.225 RESID 36 (A): -2.248 -0.111 ----- -0.112 -1.120 0.103 RESID 37 (P): ----- -0.116 ----- 0.772 -0.359 ----- RESID 38 (K): -0.699 -0.254 ----- 1.096 0.153 0.094 RESID 39 (D): -4.672 -0.142 ----- -0.837 -1.415 -0.053 RESID 40 (V): 8.287 -0.489 ----- 2.027 -3.509 0.598 RESID 41 (A): 8.015 -0.372 ----- 0.885 -0.898 0.628 RESID 42 (V): 4.994 0.174 ----- -1.084 0.297 0.022 RESID 43 (H): -5.234 0.613 ----- -1.586 6.005 0.355 RESID 44 (R): 0.332 -0.420 ----- 2.191 ----- -0.302 RESID 45 (E): 3.668 0.243 ----- 0.284 0.124 -1.056 RESID 46 (E): 2.707 -0.021 ----- 0.563 -2.299 2.118 RESID 47 (I): 3.503 -0.494 ----- -0.195 -4.574 -0.528 RESID 48 (Y): 0.259 -0.311 ----- 1.345 0.917 -0.614 RESID 49 (Q): -1.548 0.170 ----- 0.784 -0.372 0.617 RESID 50 (R): 0.414 -0.209 ----- 0.744 -0.274 -0.448 RESID 51 (I): 1.752 -0.231 ----- 0.894 0.353 0.467 RESID 52 (Q): 2.053 -0.499 ----- 1.877 -0.757 0.410 RESID 53 (A): 0.233 -0.465 ----- 1.125 -2.535 -0.194 RESID 54 (G): -1.153 ----- ----- 0.105 ----- -0.106 RESID 55 (L): 0.702 -0.552 ----- 0.827 -2.217 -0.723 RESID 56 (T): 0.589 -0.164 ----- -1.293 -0.115 -0.450 RESID 57 (A): 3.138 -0.063 ----- -0.770 -0.604 0.360 RESID 58 (P): ----- -0.105 ----- 0.575 -0.378 ----- DATA CS_STAT_INFO N RMS: 3.234 ppm Count: 55 Average Difference: -1.052 +/- 3.086 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 63 Average Difference: -0.022 +/- 0.352 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: 1.078 ppm Count: 57 Average Difference: -0.195 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 1.880 ppm Count: 50 Average Difference: 0.236 +/- 1.884 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 55 Average Difference: -0.255 +/- 0.594 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.532 -4.121 RESID 2 (L): HA 4.434 4.434 4.816 -0.382 RESID 2 (L): CA 54.276 54.276 54.932 -0.656 RESID 2 (L): CB 42.199 42.199 42.715 -0.516 RESID 2 (L): H 8.389 8.389 8.574 -0.185 RESID 3 (I): N 130.539 130.539 124.592 5.947 RESID 3 (I): HA 4.927 4.927 4.138 0.789 RESID 3 (I): CA 60.154 60.154 61.492 -1.338 RESID 3 (I): CB 37.834 37.834 38.535 -0.701 RESID 3 (I): H 10.459 10.459 8.389 2.070 RESID 4 (L): N 123.187 123.187 125.369 -2.182 RESID 4 (L): HA 4.860 4.860 4.724 0.136 RESID 4 (L): CA 52.454 52.454 53.823 -1.369 RESID 4 (L): CB 46.599 46.599 45.094 1.505 RESID 4 (L): H 8.600 8.600 8.146 0.454 RESID 5 (T): N 116.018 116.018 113.947 2.071 RESID 5 (T): HA 5.507 5.507 4.638 0.869 RESID 5 (T): CA 60.401 60.401 61.335 -0.934 RESID 5 (T): CB 69.984 69.984 69.742 0.242 RESID 5 (T): H 9.416 9.416 8.227 1.189 RESID 6 (R): N 123.849 123.849 123.701 0.148 RESID 6 (R): HA 5.013 5.013 4.486 0.527 RESID 6 (R): CA 55.534 55.534 55.661 -0.127 RESID 6 (R): CB 38.783 38.783 32.236 6.547 RESID 6 (R): H 9.336 9.336 8.461 0.875 RESID 7 (K): N 123.068 123.068 126.142 -3.074 RESID 7 (K): HA 5.099 5.099 4.463 0.636 RESID 7 (K): CA 54.070 54.070 55.579 -1.509 RESID 7 (K): CB 34.344 34.344 34.206 0.138 RESID 7 (K): H 9.381 9.381 8.941 0.440 RESID 8 (V): N 118.072 118.072 119.947 -1.875 RESID 8 (V): HA 3.304 3.304 3.897 -0.593 RESID 8 (V): CA 65.828 65.828 62.778 3.050 RESID 8 (V): CB 31.572 31.572 31.648 -0.076 RESID 8 (V): H 7.682 7.682 8.184 -0.502 RESID 9 (G): N 115.704 115.704 114.264 1.440 RESID 9 (G): CA 44.535 44.535 44.906 -0.371 RESID 9 (G): H 9.252 9.252 9.008 0.244 RESID 10 (E): N 119.256 119.256 120.066 -0.810 RESID 10 (E): HA 4.887 4.887 4.779 0.108 RESID 10 (E): CA 55.758 55.758 54.533 1.225 RESID 10 (E): CB 32.851 32.851 32.004 0.847 RESID 10 (E): H 8.332 8.332 7.868 0.464 RESID 11 (S): N 112.505 112.505 113.073 -0.568 RESID 11 (S): HA 5.879 5.879 5.218 0.661 RESID 11 (S): CA 57.963 57.963 57.246 0.717 RESID 11 (S): CB 66.878 66.878 66.343 0.535 RESID 11 (S): H 8.661 8.661 8.327 0.334 RESID 12 (I): N 124.635 124.635 119.859 4.776 RESID 12 (I): HA 4.370 4.370 4.456 -0.086 RESID 12 (I): CA 59.939 59.939 60.230 -0.291 RESID 12 (I): CB 42.722 42.722 42.960 -0.238 RESID 12 (I): H 9.320 9.320 8.755 0.565 RESID 13 (N): N 126.113 126.113 120.139 5.974 RESID 13 (N): HA 4.989 4.989 5.207 -0.218 RESID 13 (N): CA 53.427 53.427 52.565 0.862 RESID 13 (N): CB 41.434 41.434 41.857 -0.423 RESID 13 (N): H 9.349 9.349 8.452 0.897 RESID 14 (I): N 123.849 123.849 121.181 2.668 RESID 14 (I): HA 4.459 4.459 4.461 -0.002 RESID 14 (I): CA 60.566 60.566 60.623 -0.057 RESID 14 (I): CB 38.528 38.528 41.636 -3.108 RESID 14 (I): H 8.417 8.417 8.428 -0.011 RESID 15 (G): N 115.401 115.401 112.710 2.691 RESID 15 (G): CA 45.936 45.936 46.420 -0.484 RESID 15 (G): H 9.100 9.100 8.579 0.521 RESID 16 (D): N 120.669 120.669 121.711 -1.042 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.349 0.850 RESID 16 (D): CB 42.386 42.386 41.404 0.982 RESID 16 (D): H 8.754 8.754 8.266 0.488 RESID 17 (D): N 115.502 115.502 118.972 -3.470 RESID 17 (D): HA 4.737 4.737 4.772 -0.035 RESID 17 (D): CA 54.077 54.077 53.954 0.123 RESID 17 (D): CB 42.504 42.504 43.751 -1.247 RESID 17 (D): H 8.143 8.143 7.903 0.240 RESID 18 (I): N 118.662 118.662 120.083 -1.421 RESID 18 (I): HA 5.221 5.221 4.993 0.228 RESID 18 (I): CA 60.005 60.005 60.052 -0.047 RESID 18 (I): CB 39.650 39.650 42.092 -2.442 RESID 18 (I): H 7.177 7.177 7.719 -0.542 RESID 19 (T): N 122.983 122.983 120.820 2.163 RESID 19 (T): HA 5.119 5.119 5.048 0.071 RESID 19 (T): CA 60.918 60.918 61.314 -0.396 RESID 19 (T): CB 71.715 71.715 72.399 -0.684 RESID 19 (T): H 8.953 8.953 8.654 0.299 RESID 20 (I): N 123.406 123.406 121.891 1.515 RESID 20 (I): HA 4.925 4.925 4.988 -0.063 RESID 20 (I): CA 58.854 58.854 59.344 -0.490 RESID 20 (I): CB 40.376 40.376 42.092 -1.716 RESID 20 (I): H 8.934 8.934 9.198 -0.264 RESID 21 (T): N 123.706 123.706 120.664 3.042 RESID 21 (T): HA 4.843 4.843 4.887 -0.044 RESID 21 (T): CA 61.530 61.530 61.643 -0.113 RESID 21 (T): CB 71.954 71.954 71.656 0.298 RESID 21 (T): H 9.413 9.413 8.935 0.478 RESID 22 (I): N 125.648 125.648 129.210 -3.562 RESID 22 (I): HA 4.110 4.110 4.233 -0.123 RESID 22 (I): CA 59.087 59.087 59.346 -0.259 RESID 22 (I): CB 33.926 33.926 37.503 -3.577 RESID 22 (I): H 8.081 8.081 8.375 -0.294 RESID 23 (L): N 129.374 129.374 128.732 0.642 RESID 23 (L): HA 4.529 4.529 4.207 0.322 RESID 23 (L): CA 55.574 55.574 56.388 -0.814 RESID 23 (L): CB 42.685 42.685 41.889 0.796 RESID 23 (L): H 8.819 8.819 8.235 0.584 RESID 24 (G): N 104.611 104.611 103.687 0.924 RESID 24 (G): CA 45.905 45.905 44.685 1.220 RESID 24 (G): H 7.537 7.537 7.538 -0.001 RESID 25 (V): N 120.900 120.900 115.370 5.530 RESID 25 (V): HA 4.654 4.654 5.026 -0.372 RESID 25 (V): CA 61.477 61.477 58.921 2.556 RESID 25 (V): CB 35.740 35.740 35.540 0.200 RESID 25 (V): H 8.454 8.454 8.379 0.075 RESID 26 (S): N 121.619 121.619 117.902 3.717 RESID 26 (S): HA 4.676 4.676 4.623 0.053 RESID 26 (S): CA 56.360 56.360 57.867 -1.506 RESID 26 (S): CB 63.802 63.802 64.482 -0.680 RESID 26 (S): H 8.571 8.571 8.474 0.097 RESID 27 (G): N 118.284 118.284 116.126 2.158 RESID 27 (G): CA 47.415 47.415 46.872 0.543 RESID 27 (G): H 9.023 9.023 8.707 0.316 RESID 28 (Q): N 124.398 124.398 122.899 1.499 RESID 28 (Q): HA 4.290 4.290 4.538 -0.248 RESID 28 (Q): CA 55.212 55.212 55.324 -0.112 RESID 28 (Q): CB 29.553 29.553 30.309 -0.756 RESID 28 (Q): H 8.776 8.776 8.491 0.285 RESID 29 (Q): N 117.501 117.501 120.820 -3.319 RESID 29 (Q): HA 4.630 4.630 4.323 0.307 RESID 29 (Q): CA 55.294 55.294 56.179 -0.885 RESID 29 (Q): CB 31.682 31.682 30.034 1.648 RESID 29 (Q): H 8.289 8.289 8.022 0.267 RESID 30 (V): N 124.451 124.451 119.958 4.493 RESID 30 (V): HA 4.578 4.578 4.557 0.021 RESID 30 (V): CA 60.464 60.464 61.596 -1.131 RESID 30 (V): CB 34.413 34.413 34.243 0.169 RESID 30 (V): H 9.174 9.174 8.308 0.866 RESID 31 (R): N 128.251 128.251 127.834 0.417 RESID 31 (R): HA 4.637 4.637 4.522 0.115 RESID 31 (R): CA 55.501 55.501 55.415 0.086 RESID 31 (R): CB 31.826 31.826 31.293 0.533 RESID 31 (R): H 8.765 8.765 8.661 0.104 RESID 32 (I): N 127.573 127.573 124.063 3.510 RESID 32 (I): HA 4.660 4.660 4.753 -0.093 RESID 32 (I): CA 59.568 59.568 59.850 -0.282 RESID 32 (I): CB 41.055 41.055 40.521 0.534 RESID 32 (I): H 8.949 8.949 8.562 0.387 RESID 33 (G): N 112.581 112.581 114.858 -2.277 RESID 33 (G): CA 44.594 44.594 43.406 1.188 RESID 33 (G): H 9.127 9.127 9.056 0.070 RESID 34 (I): N 124.726 124.726 120.977 3.749 RESID 34 (I): HA 4.830 4.830 4.706 0.124 RESID 34 (I): CA 60.950 60.950 60.128 0.822 RESID 34 (I): CB 41.304 41.304 42.257 -0.953 RESID 34 (I): H 9.599 9.599 8.292 1.307 RESID 35 (N): N 129.529 129.529 124.135 5.394 RESID 35 (N): HA 5.095 5.095 4.974 0.121 RESID 35 (N): CA 52.000 52.000 52.402 -0.402 RESID 35 (N): CB 40.148 40.148 40.336 -0.188 RESID 35 (N): H 9.035 9.035 8.844 0.191 RESID 36 (A): N 125.575 125.575 127.900 -2.325 RESID 36 (A): HA 5.060 5.060 5.200 -0.140 RESID 36 (A): CA 49.316 49.316 49.407 -0.091 RESID 36 (A): CB 19.898 19.898 21.012 -1.114 RESID 36 (A): H 8.231 8.231 8.130 0.101 RESID 37 (P): HA 4.412 4.412 4.534 -0.122 RESID 37 (P): CA 62.900 62.900 62.109 0.791 RESID 37 (P): CB 32.325 32.325 32.739 -0.413 RESID 38 (K): N 121.064 121.064 121.536 -0.472 RESID 38 (K): HA 3.793 3.793 4.093 -0.300 RESID 38 (K): CA 58.798 58.798 57.656 1.142 RESID 38 (K): CB 31.843 31.843 31.673 0.170 RESID 38 (K): H 8.555 8.555 8.560 -0.005 RESID 39 (D): N 113.867 113.867 118.810 -4.943 RESID 39 (D): HA 4.354 4.354 4.484 -0.130 RESID 39 (D): CA 53.955 53.955 55.163 -1.208 RESID 39 (D): CB 39.712 39.712 40.962 -1.250 RESID 39 (D): H 8.159 8.159 8.359 -0.200 RESID 40 (V): N 122.635 122.635 114.722 7.913 RESID 40 (V): HA 3.970 3.970 4.419 -0.449 RESID 40 (V): CA 61.806 61.806 59.786 2.020 RESID 40 (V): CB 31.972 31.972 35.115 -3.143 RESID 40 (V): H 8.050 8.050 7.504 0.546 RESID 41 (A): N 133.705 133.705 124.241 9.464 RESID 41 (A): HA 4.455 4.455 4.591 -0.136 RESID 41 (A): CA 52.144 52.144 51.040 1.104 RESID 41 (A): CB 18.921 18.921 19.819 -0.898 RESID 41 (A): H 8.917 8.917 8.211 0.706 RESID 42 (V): N 125.251 125.251 120.290 4.961 RESID 42 (V): HA 4.399 4.399 4.170 0.229 RESID 42 (V): CA 60.587 60.587 61.643 -1.056 RESID 42 (V): CB 33.572 33.572 33.268 0.304 RESID 42 (V): H 7.870 7.870 7.773 0.097 RESID 43 (H): N 118.702 118.702 123.408 -4.706 RESID 43 (H): HA 5.549 5.549 4.843 0.706 RESID 43 (H): CA 53.743 53.743 55.167 -1.424 RESID 43 (H): CB 37.784 37.784 31.410 6.374 RESID 43 (H): H 8.605 8.605 8.159 0.446 RESID 44 (R): N 121.777 121.777 122.559 -0.782 RESID 44 (R): HA 3.959 3.959 4.334 -0.375 RESID 44 (R): CA 58.185 58.185 55.867 2.318 RESID 44 (R): H 8.395 8.395 8.663 -0.268 RESID 45 (E): N 125.983 125.983 124.967 1.016 RESID 45 (E): HA 4.409 4.409 4.105 0.304 RESID 45 (E): CA 59.887 59.887 60.006 -0.119 RESID 45 (E): CB 29.944 29.944 29.702 0.242 RESID 45 (E): H 7.926 7.926 8.998 -1.072 RESID 46 (E): N 118.177 118.177 116.942 1.235 RESID 46 (E): HA 4.251 4.251 4.208 0.043 RESID 46 (E): CA 58.573 58.573 58.355 0.218 RESID 46 (E): CB 26.850 26.850 29.172 -2.322 RESID 46 (E): H 10.750 10.750 8.684 2.066 RESID 47 (I): N 122.609 122.609 119.428 3.181 RESID 47 (I): HA 3.740 3.740 4.083 -0.343 RESID 47 (I): CA 60.549 60.549 60.991 -0.442 RESID 47 (I): CB 34.717 34.717 38.355 -3.638 RESID 47 (I): H 7.166 7.166 7.727 -0.561 RESID 48 (Y): N 122.090 122.090 122.015 0.075 RESID 48 (Y): HA 3.612 3.612 3.876 -0.264 RESID 48 (Y): CA 62.310 62.310 60.624 1.686 RESID 48 (Y): CB 39.047 39.047 37.986 1.061 RESID 48 (Y): H 8.113 8.113 8.634 -0.521 RESID 49 (Q): N 114.980 114.980 116.447 -1.467 RESID 49 (Q): HA 3.844 3.844 3.631 0.213 RESID 49 (Q): CA 58.565 58.565 57.707 0.858 RESID 49 (Q): CB 28.103 28.103 28.444 -0.341 RESID 49 (Q): H 8.573 8.573 7.697 0.876 RESID 50 (R): N 120.374 120.374 120.104 0.270 RESID 50 (R): HA 3.964 3.964 4.139 -0.175 RESID 50 (R): CA 59.153 59.153 58.563 0.590 RESID 50 (R): CB 30.409 30.409 30.576 -0.167 RESID 50 (R): H 7.176 7.176 7.524 -0.348 RESID 51 (I): N 120.770 120.770 118.717 2.053 RESID 51 (I): HA 3.568 3.568 3.811 -0.243 RESID 51 (I): CA 64.674 64.674 63.832 0.842 RESID 51 (I): CB 38.079 38.079 37.752 0.327 RESID 51 (I): H 7.993 7.993 7.556 0.437 RESID 52 (Q): N 118.553 118.553 116.508 2.045 RESID 52 (Q): HA 3.787 3.787 4.293 -0.506 RESID 52 (Q): CA 57.453 57.453 55.618 1.835 RESID 52 (Q): CB 28.040 28.040 28.775 -0.735 RESID 52 (Q): H 7.927 7.927 7.549 0.378 RESID 53 (A): N 120.448 120.448 120.049 0.399 RESID 53 (A): HA 4.159 4.159 4.618 -0.459 RESID 53 (A): CA 53.176 53.176 52.040 1.136 RESID 53 (A): CB 18.419 18.419 20.827 -2.408 RESID 53 (A): H 7.600 7.600 7.775 -0.175 RESID 54 (G): N 105.491 105.491 106.837 -1.346 RESID 54 (G): CA 45.517 45.517 45.154 0.363 RESID 54 (G): H 7.671 7.671 7.672 -0.001 RESID 55 (L): N 120.780 120.780 119.805 0.975 RESID 55 (L): HA 4.312 4.312 4.808 -0.496 RESID 55 (L): CA 54.840 54.840 54.340 0.500 RESID 55 (L): CB 42.133 42.133 43.387 -1.254 RESID 55 (L): H 7.640 7.640 8.394 -0.754 RESID 56 (T): N 113.308 113.308 113.531 -0.223 RESID 56 (T): HA 4.271 4.271 4.421 -0.150 RESID 56 (T): CA 61.302 61.302 62.362 -1.060 RESID 56 (T): CB 69.901 69.901 69.697 0.204 RESID 56 (T): H 7.788 7.788 8.285 -0.497 RESID 57 (A): N 127.382 127.382 123.735 3.647 RESID 57 (A): HA 4.508 4.508 4.587 -0.079 RESID 57 (A): CA 50.519 50.519 51.250 -0.731 RESID 57 (A): CB 18.234 18.234 18.985 -0.751 RESID 57 (A): H 8.072 8.072 7.649 0.423 RESID 58 (P): HA 4.315 4.315 4.387 -0.072 RESID 58 (P): CA 63.349 63.349 62.662 0.687 RESID 58 (P): CB 31.892 31.892 32.305 -0.413 N HA C CA CB H RESID 3 (I): 5.947 0.789 ----- -1.338 -0.701 2.070 RESID 4 (L): -2.182 0.136 ----- -1.369 1.505 0.454 RESID 5 (T): 2.071 0.869 ----- -0.934 0.242 1.189 RESID 6 (R): 0.148 0.527 ----- -0.127 6.547 0.875 RESID 7 (K): -3.074 0.636 ----- -1.509 0.138 0.440 RESID 8 (V): -1.875 -0.593 ----- 3.050 -0.076 -0.502 RESID 9 (G): 1.440 ----- ----- -0.371 ----- 0.244 RESID 10 (E): -0.810 0.108 ----- 1.225 0.847 0.464 RESID 11 (S): -0.568 0.661 ----- 0.717 0.535 0.334 RESID 12 (I): 4.776 -0.086 ----- -0.291 -0.238 0.565 RESID 13 (N): 5.974 -0.218 ----- 0.862 -0.423 0.897 RESID 14 (I): 2.668 -0.002 ----- -0.057 -3.108 -0.011 RESID 15 (G): 2.691 ----- ----- -0.484 ----- 0.521 RESID 16 (D): -1.042 0.205 ----- 0.850 0.982 0.488 RESID 17 (D): -3.470 -0.035 ----- 0.123 -1.247 0.240 RESID 18 (I): -1.421 0.228 ----- -0.047 -2.442 -0.542 RESID 19 (T): 2.163 0.071 ----- -0.396 -0.684 0.299 RESID 20 (I): 1.515 -0.063 ----- -0.490 -1.716 -0.264 RESID 21 (T): 3.042 -0.044 ----- -0.113 0.298 0.478 RESID 22 (I): -3.562 -0.123 ----- -0.259 -3.577 -0.294 RESID 23 (L): 0.642 0.322 ----- -0.814 0.796 0.584 RESID 24 (G): 0.924 ----- ----- 1.220 ----- -0.001 RESID 25 (V): 5.530 -0.372 ----- 2.556 0.200 0.075 RESID 26 (S): 3.717 0.053 ----- -1.506 -0.680 0.097 RESID 27 (G): 2.158 ----- ----- 0.543 ----- 0.316 RESID 28 (Q): 1.499 -0.248 ----- -0.112 -0.756 0.285 RESID 29 (Q): -3.319 0.307 ----- -0.885 1.648 0.267 RESID 30 (V): 4.493 0.021 ----- -1.131 0.169 0.866 RESID 31 (R): 0.417 0.115 ----- 0.086 0.533 0.104 RESID 32 (I): 3.510 -0.093 ----- -0.282 0.534 0.387 RESID 33 (G): -2.277 ----- ----- 1.188 ----- 0.070 RESID 34 (I): 3.749 0.124 ----- 0.822 -0.953 1.307 RESID 35 (N): 5.394 0.121 ----- -0.402 -0.188 0.191 RESID 36 (A): -2.325 -0.140 ----- -0.091 -1.114 0.101 RESID 37 (P): ----- -0.122 ----- 0.791 -0.413 ----- RESID 38 (K): -0.472 -0.300 ----- 1.142 0.170 -0.005 RESID 39 (D): -4.943 -0.130 ----- -1.208 -1.250 -0.200 RESID 40 (V): 7.913 -0.449 ----- 2.020 -3.143 0.546 RESID 41 (A): 9.464 -0.136 ----- 1.104 -0.898 0.706 RESID 42 (V): 4.961 0.229 ----- -1.056 0.304 0.097 RESID 43 (H): -4.706 0.706 ----- -1.424 6.374 0.446 RESID 44 (R): -0.782 -0.375 ----- 2.318 ----- -0.268 RESID 45 (E): 1.016 0.304 ----- -0.119 0.242 -1.072 RESID 46 (E): 1.235 0.043 ----- 0.218 -2.322 2.066 RESID 47 (I): 3.181 -0.343 ----- -0.442 -3.638 -0.561 RESID 48 (Y): 0.075 -0.264 ----- 1.686 1.061 -0.521 RESID 49 (Q): -1.467 0.213 ----- 0.858 -0.341 0.876 RESID 50 (R): 0.270 -0.175 ----- 0.590 -0.167 -0.348 RESID 51 (I): 2.053 -0.243 ----- 0.842 0.327 0.437 RESID 52 (Q): 2.045 -0.506 ----- 1.835 -0.735 0.378 RESID 53 (A): 0.399 -0.459 ----- 1.136 -2.408 -0.175 RESID 54 (G): -1.346 ----- ----- 0.363 ----- -0.001 RESID 55 (L): 0.975 -0.496 ----- 0.500 -1.254 -0.754 RESID 56 (T): -0.223 -0.150 ----- -1.060 0.204 -0.497 RESID 57 (A): 3.647 -0.079 ----- -0.731 -0.751 0.423 RESID 58 (P): ----- -0.072 ----- 0.687 -0.413 ----- DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 55 Average Difference: -1.049 +/- 3.184 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 63 Average Difference: -0.032 +/- 0.352 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: 1.076 ppm Count: 57 Average Difference: -0.169 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.848 ppm Count: 50 Average Difference: 0.250 +/- 1.850 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 55 Average Difference: -0.254 +/- 0.595 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 127.986 -3.575 RESID 2 (L): HA 4.434 4.434 4.814 -0.380 RESID 2 (L): CA 54.276 54.276 55.022 -0.746 RESID 2 (L): CB 42.199 42.199 42.936 -0.737 RESID 2 (L): H 8.389 8.389 8.556 -0.167 RESID 3 (I): N 130.539 130.539 124.212 6.327 RESID 3 (I): HA 4.927 4.927 4.170 0.757 RESID 3 (I): CA 60.154 60.154 61.449 -1.295 RESID 3 (I): CB 37.834 37.834 38.550 -0.716 RESID 3 (I): H 10.459 10.459 8.373 2.086 RESID 4 (L): N 123.187 123.187 127.040 -3.853 RESID 4 (L): HA 4.860 4.860 4.660 0.200 RESID 4 (L): CA 52.454 52.454 53.741 -1.287 RESID 4 (L): CB 46.599 46.599 44.970 1.629 RESID 4 (L): H 8.600 8.600 8.189 0.411 RESID 5 (T): N 116.018 116.018 115.288 0.730 RESID 5 (T): HA 5.507 5.507 4.595 0.912 RESID 5 (T): CA 60.401 60.401 61.640 -1.239 RESID 5 (T): CB 69.984 69.984 69.551 0.433 RESID 5 (T): H 9.416 9.416 8.148 1.268 RESID 6 (R): N 123.849 123.849 122.717 1.132 RESID 6 (R): HA 5.013 5.013 4.443 0.570 RESID 6 (R): CA 55.534 55.534 55.576 -0.042 RESID 6 (R): CB 38.783 38.783 33.070 5.713 RESID 6 (R): H 9.336 9.336 8.285 1.051 RESID 7 (K): N 123.068 123.068 124.361 -1.293 RESID 7 (K): HA 5.099 5.099 4.559 0.540 RESID 7 (K): CA 54.070 54.070 54.863 -0.793 RESID 7 (K): CB 34.344 34.344 34.535 -0.191 RESID 7 (K): H 9.381 9.381 8.761 0.620 RESID 8 (V): N 118.072 118.072 120.297 -2.225 RESID 8 (V): HA 3.304 3.304 3.989 -0.685 RESID 8 (V): CA 65.828 65.828 62.549 3.279 RESID 8 (V): CB 31.572 31.572 30.959 0.613 RESID 8 (V): H 7.682 7.682 8.306 -0.624 RESID 9 (G): N 115.704 115.704 115.765 -0.061 RESID 9 (G): CA 44.535 44.535 44.899 -0.364 RESID 9 (G): H 9.252 9.252 9.093 0.159 RESID 10 (E): N 119.256 119.256 119.755 -0.499 RESID 10 (E): HA 4.887 4.887 4.792 0.095 RESID 10 (E): CA 55.758 55.758 54.367 1.391 RESID 10 (E): CB 32.851 32.851 32.734 0.117 RESID 10 (E): H 8.332 8.332 7.839 0.493 RESID 11 (S): N 112.505 112.505 113.191 -0.686 RESID 11 (S): HA 5.879 5.879 5.236 0.643 RESID 11 (S): CA 57.963 57.963 57.021 0.942 RESID 11 (S): CB 66.878 66.878 66.142 0.736 RESID 11 (S): H 8.661 8.661 8.330 0.331 RESID 12 (I): N 124.635 124.635 119.437 5.198 RESID 12 (I): HA 4.370 4.370 4.476 -0.106 RESID 12 (I): CA 59.939 59.939 60.123 -0.184 RESID 12 (I): CB 42.722 42.722 42.997 -0.275 RESID 12 (I): H 9.320 9.320 8.812 0.508 RESID 13 (N): N 126.113 126.113 120.292 5.821 RESID 13 (N): HA 4.989 4.989 5.041 -0.052 RESID 13 (N): CA 53.427 53.427 52.597 0.829 RESID 13 (N): CB 41.434 41.434 41.740 -0.306 RESID 13 (N): H 9.349 9.349 8.464 0.885 RESID 14 (I): N 123.849 123.849 121.195 2.654 RESID 14 (I): HA 4.459 4.459 4.455 0.004 RESID 14 (I): CA 60.566 60.566 60.643 -0.077 RESID 14 (I): CB 38.528 38.528 41.600 -3.072 RESID 14 (I): H 8.417 8.417 8.382 0.035 RESID 15 (G): N 115.401 115.401 113.339 2.062 RESID 15 (G): CA 45.936 45.936 46.156 -0.220 RESID 15 (G): H 9.100 9.100 8.578 0.522 RESID 16 (D): N 120.669 120.669 120.871 -0.202 RESID 16 (D): HA 4.936 4.936 4.687 0.249 RESID 16 (D): CA 55.199 55.199 54.121 1.077 RESID 16 (D): CB 42.386 42.386 41.426 0.960 RESID 16 (D): H 8.754 8.754 8.340 0.414 RESID 17 (D): N 115.502 115.502 120.062 -4.560 RESID 17 (D): HA 4.737 4.737 4.894 -0.157 RESID 17 (D): CA 54.077 54.077 54.486 -0.409 RESID 17 (D): CB 42.504 42.504 43.487 -0.983 RESID 17 (D): H 8.143 8.143 8.050 0.093 RESID 18 (I): N 118.662 118.662 119.823 -1.161 RESID 18 (I): HA 5.221 5.221 5.050 0.171 RESID 18 (I): CA 60.005 60.005 60.318 -0.313 RESID 18 (I): CB 39.650 39.650 42.207 -2.557 RESID 18 (I): H 7.177 7.177 7.631 -0.454 RESID 19 (T): N 122.983 122.983 120.795 2.188 RESID 19 (T): HA 5.119 5.119 4.942 0.177 RESID 19 (T): CA 60.918 60.918 61.672 -0.754 RESID 19 (T): CB 71.715 71.715 72.393 -0.678 RESID 19 (T): H 8.953 8.953 8.588 0.365 RESID 20 (I): N 123.406 123.406 122.329 1.077 RESID 20 (I): HA 4.925 4.925 5.052 -0.127 RESID 20 (I): CA 58.854 58.854 59.196 -0.342 RESID 20 (I): CB 40.376 40.376 41.854 -1.478 RESID 20 (I): H 8.934 8.934 9.154 -0.220 RESID 21 (T): N 123.706 123.706 119.792 3.914 RESID 21 (T): HA 4.843 4.843 4.916 -0.073 RESID 21 (T): CA 61.530 61.530 61.799 -0.269 RESID 21 (T): CB 71.954 71.954 72.237 -0.283 RESID 21 (T): H 9.413 9.413 8.996 0.417 RESID 22 (I): N 125.648 125.648 126.607 -0.959 RESID 22 (I): HA 4.110 4.110 4.594 -0.484 RESID 22 (I): CA 59.087 59.087 58.284 0.803 RESID 22 (I): CB 33.926 33.926 38.161 -4.235 RESID 22 (I): H 8.081 8.081 8.392 -0.311 RESID 23 (L): N 129.374 129.374 128.282 1.092 RESID 23 (L): HA 4.529 4.529 4.265 0.264 RESID 23 (L): CA 55.574 55.574 56.508 -0.934 RESID 23 (L): CB 42.685 42.685 41.903 0.783 RESID 23 (L): H 8.819 8.819 8.246 0.573 RESID 24 (G): N 104.611 104.611 103.478 1.133 RESID 24 (G): CA 45.905 45.905 44.811 1.094 RESID 24 (G): H 7.537 7.537 7.573 -0.036 RESID 25 (V): N 120.900 120.900 115.951 4.949 RESID 25 (V): HA 4.654 4.654 4.871 -0.217 RESID 25 (V): CA 61.477 61.477 58.516 2.962 RESID 25 (V): CB 35.740 35.740 35.668 0.072 RESID 25 (V): H 8.454 8.454 8.268 0.186 RESID 26 (S): N 121.619 121.619 117.443 4.176 RESID 26 (S): HA 4.676 4.676 4.633 0.043 RESID 26 (S): CA 56.360 56.360 57.949 -1.589 RESID 26 (S): CB 63.802 63.802 63.577 0.225 RESID 26 (S): H 8.571 8.571 8.378 0.193 RESID 27 (G): N 118.284 118.284 117.516 0.768 RESID 27 (G): CA 47.415 47.415 46.377 1.038 RESID 27 (G): H 9.023 9.023 8.680 0.343 RESID 28 (Q): N 124.398 124.398 123.863 0.535 RESID 28 (Q): HA 4.290 4.290 4.508 -0.218 RESID 28 (Q): CA 55.212 55.212 55.387 -0.175 RESID 28 (Q): CB 29.553 29.553 29.448 0.105 RESID 28 (Q): H 8.776 8.776 8.579 0.197 RESID 29 (Q): N 117.501 117.501 120.192 -2.691 RESID 29 (Q): HA 4.630 4.630 4.316 0.314 RESID 29 (Q): CA 55.294 55.294 55.987 -0.693 RESID 29 (Q): CB 31.682 31.682 30.008 1.675 RESID 29 (Q): H 8.289 8.289 7.636 0.653 RESID 30 (V): N 124.451 124.451 120.237 4.214 RESID 30 (V): HA 4.578 4.578 4.479 0.099 RESID 30 (V): CA 60.464 60.464 61.626 -1.162 RESID 30 (V): CB 34.413 34.413 34.056 0.356 RESID 30 (V): H 9.174 9.174 8.317 0.857 RESID 31 (R): N 128.251 128.251 127.978 0.273 RESID 31 (R): HA 4.637 4.637 4.462 0.175 RESID 31 (R): CA 55.501 55.501 55.668 -0.167 RESID 31 (R): CB 31.826 31.826 30.816 1.010 RESID 31 (R): H 8.765 8.765 8.484 0.281 RESID 32 (I): N 127.573 127.573 124.082 3.491 RESID 32 (I): HA 4.660 4.660 4.780 -0.120 RESID 32 (I): CA 59.568 59.568 59.603 -0.035 RESID 32 (I): CB 41.055 41.055 41.248 -0.193 RESID 32 (I): H 8.949 8.949 8.407 0.542 RESID 33 (G): N 112.581 112.581 113.302 -0.721 RESID 33 (G): CA 44.594 44.594 43.322 1.272 RESID 33 (G): H 9.127 9.127 8.787 0.340 RESID 34 (I): N 124.726 124.726 120.528 4.198 RESID 34 (I): HA 4.830 4.830 4.736 0.094 RESID 34 (I): CA 60.950 60.950 60.179 0.771 RESID 34 (I): CB 41.304 41.304 42.387 -1.083 RESID 34 (I): H 9.599 9.599 8.343 1.256 RESID 35 (N): N 129.529 129.529 124.073 5.456 RESID 35 (N): HA 5.095 5.095 4.972 0.123 RESID 35 (N): CA 52.000 52.000 52.462 -0.462 RESID 35 (N): CB 40.148 40.148 40.365 -0.217 RESID 35 (N): H 9.035 9.035 8.839 0.196 RESID 36 (A): N 125.575 125.575 127.407 -1.832 RESID 36 (A): HA 5.060 5.060 5.224 -0.164 RESID 36 (A): CA 49.316 49.316 49.345 -0.029 RESID 36 (A): CB 19.898 19.898 21.045 -1.147 RESID 36 (A): H 8.231 8.231 8.117 0.114 RESID 37 (P): HA 4.412 4.412 4.520 -0.108 RESID 37 (P): CA 62.900 62.900 62.143 0.757 RESID 37 (P): CB 32.325 32.325 32.856 -0.531 RESID 38 (K): N 121.064 121.064 121.764 -0.700 RESID 38 (K): HA 3.793 3.793 4.049 -0.256 RESID 38 (K): CA 58.798 58.798 57.714 1.084 RESID 38 (K): CB 31.843 31.843 31.707 0.136 RESID 38 (K): H 8.555 8.555 8.461 0.094 RESID 39 (D): N 113.867 113.867 118.567 -4.700 RESID 39 (D): HA 4.354 4.354 4.494 -0.140 RESID 39 (D): CA 53.955 53.955 54.799 -0.844 RESID 39 (D): CB 39.712 39.712 41.118 -1.406 RESID 39 (D): H 8.159 8.159 8.222 -0.063 RESID 40 (V): N 122.635 122.635 114.328 8.307 RESID 40 (V): HA 3.970 3.970 4.465 -0.495 RESID 40 (V): CA 61.806 61.806 59.782 2.024 RESID 40 (V): CB 31.972 31.972 35.517 -3.545 RESID 40 (V): H 8.050 8.050 7.451 0.599 RESID 41 (A): N 133.705 133.705 126.217 7.488 RESID 41 (A): HA 4.455 4.455 4.842 -0.387 RESID 41 (A): CA 52.144 52.144 51.191 0.953 RESID 41 (A): CB 18.921 18.921 19.990 -1.069 RESID 41 (A): H 8.917 8.917 8.269 0.648 RESID 42 (V): N 125.251 125.251 120.477 4.774 RESID 42 (V): HA 4.399 4.399 4.259 0.140 RESID 42 (V): CA 60.587 60.587 61.490 -0.903 RESID 42 (V): CB 33.572 33.572 33.187 0.385 RESID 42 (V): H 7.870 7.870 7.870 0.000 RESID 43 (H): N 118.702 118.702 124.238 -5.536 RESID 43 (H): HA 5.549 5.549 4.868 0.681 RESID 43 (H): CA 53.743 53.743 55.317 -1.574 RESID 43 (H): CB 37.784 37.784 31.953 5.831 RESID 43 (H): H 8.605 8.605 8.304 0.301 RESID 44 (R): N 121.777 121.777 121.397 0.380 RESID 44 (R): HA 3.959 3.959 4.322 -0.363 RESID 44 (R): CA 58.185 58.185 56.103 2.082 RESID 44 (R): H 8.395 8.395 8.708 -0.313 RESID 45 (E): N 125.983 125.983 122.275 3.708 RESID 45 (E): HA 4.409 4.409 4.139 0.270 RESID 45 (E): CA 59.887 59.887 59.679 0.208 RESID 45 (E): CB 29.944 29.944 29.783 0.161 RESID 45 (E): H 7.926 7.926 8.951 -1.025 RESID 46 (E): N 118.177 118.177 116.890 1.287 RESID 46 (E): HA 4.251 4.251 4.234 0.017 RESID 46 (E): CA 58.573 58.573 58.209 0.364 RESID 46 (E): CB 26.850 26.850 29.187 -2.337 RESID 46 (E): H 10.750 10.750 8.732 2.018 RESID 47 (I): N 122.609 122.609 119.113 3.496 RESID 47 (I): HA 3.740 3.740 4.155 -0.415 RESID 47 (I): CA 60.549 60.549 60.678 -0.129 RESID 47 (I): CB 34.717 34.717 38.924 -4.207 RESID 47 (I): H 7.166 7.166 7.530 -0.364 RESID 48 (Y): N 122.090 122.090 122.813 -0.723 RESID 48 (Y): HA 3.612 3.612 3.982 -0.370 RESID 48 (Y): CA 62.310 62.310 61.217 1.093 RESID 48 (Y): CB 39.047 39.047 38.002 1.046 RESID 48 (Y): H 8.113 8.113 8.788 -0.675 RESID 49 (Q): N 114.980 114.980 116.651 -1.671 RESID 49 (Q): HA 3.844 3.844 3.724 0.120 RESID 49 (Q): CA 58.565 58.565 57.851 0.714 RESID 49 (Q): CB 28.103 28.103 28.520 -0.417 RESID 49 (Q): H 8.573 8.573 7.903 0.670 RESID 50 (R): N 120.374 120.374 119.753 0.621 RESID 50 (R): HA 3.964 3.964 4.104 -0.140 RESID 50 (R): CA 59.153 59.153 58.822 0.331 RESID 50 (R): CB 30.409 30.409 30.854 -0.445 RESID 50 (R): H 7.176 7.176 7.759 -0.583 RESID 51 (I): N 120.770 120.770 119.116 1.654 RESID 51 (I): HA 3.568 3.568 3.751 -0.183 RESID 51 (I): CA 64.674 64.674 63.870 0.804 RESID 51 (I): CB 38.079 38.079 37.570 0.509 RESID 51 (I): H 7.993 7.993 7.465 0.528 RESID 52 (Q): N 118.553 118.553 116.571 1.982 RESID 52 (Q): HA 3.787 3.787 4.279 -0.492 RESID 52 (Q): CA 57.453 57.453 55.610 1.843 RESID 52 (Q): CB 28.040 28.040 28.616 -0.575 RESID 52 (Q): H 7.927 7.927 7.477 0.450 RESID 53 (A): N 120.448 120.448 120.587 -0.139 RESID 53 (A): HA 4.159 4.159 4.617 -0.458 RESID 53 (A): CA 53.176 53.176 52.000 1.176 RESID 53 (A): CB 18.419 18.419 21.063 -2.644 RESID 53 (A): H 7.600 7.600 7.707 -0.107 RESID 54 (G): N 105.491 105.491 106.793 -1.302 RESID 54 (G): CA 45.517 45.517 44.959 0.558 RESID 54 (G): H 7.671 7.671 7.885 -0.214 RESID 55 (L): N 120.780 120.780 115.979 4.801 RESID 55 (L): HA 4.312 4.312 4.572 -0.260 RESID 55 (L): CA 54.840 54.840 55.557 -0.717 RESID 55 (L): CB 42.133 42.133 42.093 0.040 RESID 55 (L): H 7.640 7.640 8.365 -0.725 RESID 56 (T): N 113.308 113.308 111.525 1.783 RESID 56 (T): HA 4.271 4.271 4.088 0.183 RESID 56 (T): CA 61.302 61.302 62.735 -1.433 RESID 56 (T): CB 69.901 69.901 68.421 1.480 RESID 56 (T): H 7.788 7.788 7.905 -0.117 RESID 57 (A): N 127.382 127.382 123.020 4.362 RESID 57 (A): HA 4.508 4.508 4.274 0.234 RESID 57 (A): CA 50.519 50.519 52.743 -2.224 RESID 57 (A): CB 18.234 18.234 18.058 0.176 RESID 57 (A): H 8.072 8.072 7.986 0.086 RESID 58 (P): HA 4.315 4.315 4.378 -0.063 RESID 58 (P): CA 63.349 63.349 62.780 0.569 RESID 58 (P): CB 31.892 31.892 31.895 -0.003 N HA C CA CB H RESID 3 (I): 6.327 0.757 ----- -1.295 -0.716 2.086 RESID 4 (L): -3.853 0.200 ----- -1.287 1.629 0.411 RESID 5 (T): 0.730 0.912 ----- -1.239 0.433 1.268 RESID 6 (R): 1.132 0.570 ----- -0.042 5.713 1.051 RESID 7 (K): -1.293 0.540 ----- -0.793 -0.191 0.620 RESID 8 (V): -2.225 -0.685 ----- 3.279 0.613 -0.624 RESID 9 (G): -0.061 ----- ----- -0.364 ----- 0.159 RESID 10 (E): -0.499 0.095 ----- 1.391 0.117 0.493 RESID 11 (S): -0.686 0.643 ----- 0.942 0.736 0.331 RESID 12 (I): 5.198 -0.106 ----- -0.184 -0.275 0.508 RESID 13 (N): 5.821 -0.052 ----- 0.829 -0.306 0.885 RESID 14 (I): 2.654 0.004 ----- -0.077 -3.072 0.035 RESID 15 (G): 2.062 ----- ----- -0.220 ----- 0.522 RESID 16 (D): -0.202 0.249 ----- 1.077 0.960 0.414 RESID 17 (D): -4.560 -0.157 ----- -0.409 -0.983 0.093 RESID 18 (I): -1.161 0.171 ----- -0.313 -2.557 -0.454 RESID 19 (T): 2.188 0.177 ----- -0.754 -0.678 0.365 RESID 20 (I): 1.077 -0.127 ----- -0.342 -1.478 -0.220 RESID 21 (T): 3.914 -0.073 ----- -0.269 -0.283 0.417 RESID 22 (I): -0.959 -0.484 ----- 0.803 -4.235 -0.311 RESID 23 (L): 1.092 0.264 ----- -0.934 0.783 0.573 RESID 24 (G): 1.133 ----- ----- 1.094 ----- -0.036 RESID 25 (V): 4.949 -0.217 ----- 2.962 0.072 0.186 RESID 26 (S): 4.176 0.043 ----- -1.589 0.225 0.193 RESID 27 (G): 0.768 ----- ----- 1.038 ----- 0.343 RESID 28 (Q): 0.535 -0.218 ----- -0.175 0.105 0.197 RESID 29 (Q): -2.691 0.314 ----- -0.693 1.675 0.653 RESID 30 (V): 4.214 0.099 ----- -1.162 0.356 0.857 RESID 31 (R): 0.273 0.175 ----- -0.167 1.010 0.281 RESID 32 (I): 3.491 -0.120 ----- -0.035 -0.193 0.542 RESID 33 (G): -0.721 ----- ----- 1.272 ----- 0.340 RESID 34 (I): 4.198 0.094 ----- 0.771 -1.083 1.256 RESID 35 (N): 5.456 0.123 ----- -0.462 -0.217 0.196 RESID 36 (A): -1.832 -0.164 ----- -0.029 -1.147 0.114 RESID 37 (P): ----- -0.108 ----- 0.757 -0.531 ----- RESID 38 (K): -0.700 -0.256 ----- 1.084 0.136 0.094 RESID 39 (D): -4.700 -0.140 ----- -0.844 -1.406 -0.063 RESID 40 (V): 8.307 -0.495 ----- 2.024 -3.545 0.599 RESID 41 (A): 7.488 -0.387 ----- 0.953 -1.069 0.648 RESID 42 (V): 4.774 0.140 ----- -0.903 0.385 0.000 RESID 43 (H): -5.536 0.681 ----- -1.574 5.831 0.301 RESID 44 (R): 0.380 -0.363 ----- 2.082 ----- -0.313 RESID 45 (E): 3.708 0.270 ----- 0.208 0.161 -1.025 RESID 46 (E): 1.287 0.017 ----- 0.364 -2.337 2.018 RESID 47 (I): 3.496 -0.415 ----- -0.129 -4.207 -0.364 RESID 48 (Y): -0.723 -0.370 ----- 1.093 1.046 -0.675 RESID 49 (Q): -1.671 0.120 ----- 0.714 -0.417 0.670 RESID 50 (R): 0.621 -0.140 ----- 0.331 -0.445 -0.583 RESID 51 (I): 1.654 -0.183 ----- 0.804 0.509 0.528 RESID 52 (Q): 1.982 -0.492 ----- 1.843 -0.575 0.450 RESID 53 (A): -0.139 -0.458 ----- 1.176 -2.644 -0.107 RESID 54 (G): -1.302 ----- ----- 0.558 ----- -0.214 RESID 55 (L): 4.801 -0.260 ----- -0.717 0.040 -0.725 RESID 56 (T): 1.783 0.183 ----- -1.433 1.480 -0.117 RESID 57 (A): 4.362 0.234 ----- -2.224 0.176 0.086 RESID 58 (P): ----- -0.063 ----- 0.569 -0.003 ----- DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 55 Average Difference: -1.217 +/- 3.139 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 63 Average Difference: -0.030 +/- 0.358 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: 1.130 ppm Count: 57 Average Difference: -0.151 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.833 ppm Count: 50 Average Difference: 0.223 +/- 1.838 ppm DATA CS_STAT_INFO HN RMS: 0.646 ppm Count: 55 Average Difference: -0.269 +/- 0.593 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.341 -3.930 RESID 2 (L): HA 4.434 4.434 4.827 -0.393 RESID 2 (L): CA 54.276 54.276 55.039 -0.763 RESID 2 (L): CB 42.199 42.199 42.959 -0.759 RESID 2 (L): H 8.389 8.389 8.555 -0.166 RESID 3 (I): N 130.539 130.539 124.227 6.312 RESID 3 (I): HA 4.927 4.927 4.226 0.701 RESID 3 (I): CA 60.154 60.154 61.257 -1.103 RESID 3 (I): CB 37.834 37.834 38.651 -0.817 RESID 3 (I): H 10.459 10.459 8.378 2.081 RESID 4 (L): N 123.187 123.187 125.607 -2.420 RESID 4 (L): HA 4.860 4.860 4.722 0.138 RESID 4 (L): CA 52.454 52.454 53.716 -1.262 RESID 4 (L): CB 46.599 46.599 45.033 1.566 RESID 4 (L): H 8.600 8.600 8.231 0.369 RESID 5 (T): N 116.018 116.018 115.518 0.500 RESID 5 (T): HA 5.507 5.507 4.712 0.795 RESID 5 (T): CA 60.401 60.401 61.513 -1.112 RESID 5 (T): CB 69.984 69.984 69.764 0.220 RESID 5 (T): H 9.416 9.416 8.222 1.194 RESID 6 (R): N 123.849 123.849 121.802 2.047 RESID 6 (R): HA 5.013 5.013 4.662 0.351 RESID 6 (R): CA 55.534 55.534 55.296 0.238 RESID 6 (R): CB 38.783 38.783 32.176 6.607 RESID 6 (R): H 9.336 9.336 8.246 1.090 RESID 7 (K): N 123.068 123.068 121.542 1.526 RESID 7 (K): HA 5.099 5.099 4.483 0.616 RESID 7 (K): CA 54.070 54.070 55.409 -1.339 RESID 7 (K): CB 34.344 34.344 34.152 0.192 RESID 7 (K): H 9.381 9.381 9.053 0.328 RESID 8 (V): N 118.072 118.072 118.775 -0.703 RESID 8 (V): HA 3.304 3.304 3.697 -0.393 RESID 8 (V): CA 65.828 65.828 63.471 2.357 RESID 8 (V): CB 31.572 31.572 31.767 -0.195 RESID 8 (V): H 7.682 7.682 8.092 -0.410 RESID 9 (G): N 115.704 115.704 113.057 2.647 RESID 9 (G): CA 44.535 44.535 45.108 -0.573 RESID 9 (G): H 9.252 9.252 9.190 0.062 RESID 10 (E): N 119.256 119.256 119.688 -0.432 RESID 10 (E): HA 4.887 4.887 4.686 0.201 RESID 10 (E): CA 55.758 55.758 55.015 0.743 RESID 10 (E): CB 32.851 32.851 31.632 1.219 RESID 10 (E): H 8.332 8.332 7.870 0.462 RESID 11 (S): N 112.505 112.505 113.647 -1.142 RESID 11 (S): HA 5.879 5.879 5.372 0.507 RESID 11 (S): CA 57.963 57.963 57.289 0.674 RESID 11 (S): CB 66.878 66.878 66.025 0.853 RESID 11 (S): H 8.661 8.661 8.453 0.208 RESID 12 (I): N 124.635 124.635 121.226 3.409 RESID 12 (I): HA 4.370 4.370 4.493 -0.123 RESID 12 (I): CA 59.939 59.939 59.790 0.149 RESID 12 (I): CB 42.722 42.722 43.163 -0.441 RESID 12 (I): H 9.320 9.320 8.749 0.571 RESID 13 (N): N 126.113 126.113 119.983 6.130 RESID 13 (N): HA 4.989 4.989 5.036 -0.047 RESID 13 (N): CA 53.427 53.427 52.694 0.733 RESID 13 (N): CB 41.434 41.434 42.114 -0.680 RESID 13 (N): H 9.349 9.349 8.463 0.886 RESID 14 (I): N 123.849 123.849 121.011 2.838 RESID 14 (I): HA 4.459 4.459 4.459 -0.000 RESID 14 (I): CA 60.566 60.566 60.629 -0.063 RESID 14 (I): CB 38.528 38.528 41.767 -3.239 RESID 14 (I): H 8.417 8.417 8.361 0.056 RESID 15 (G): N 115.401 115.401 112.835 2.566 RESID 15 (G): CA 45.936 45.936 45.985 -0.049 RESID 15 (G): H 9.100 9.100 8.607 0.493 RESID 16 (D): N 120.669 120.669 122.584 -1.915 RESID 16 (D): HA 4.936 4.936 4.734 0.202 RESID 16 (D): CA 55.199 55.199 54.283 0.916 RESID 16 (D): CB 42.386 42.386 41.449 0.937 RESID 16 (D): H 8.754 8.754 8.374 0.380 RESID 17 (D): N 115.502 115.502 119.781 -4.279 RESID 17 (D): HA 4.737 4.737 4.844 -0.107 RESID 17 (D): CA 54.077 54.077 54.036 0.041 RESID 17 (D): CB 42.504 42.504 43.784 -1.280 RESID 17 (D): H 8.143 8.143 7.980 0.163 RESID 18 (I): N 118.662 118.662 120.052 -1.390 RESID 18 (I): HA 5.221 5.221 4.974 0.247 RESID 18 (I): CA 60.005 60.005 60.340 -0.335 RESID 18 (I): CB 39.650 39.650 41.980 -2.330 RESID 18 (I): H 7.177 7.177 7.668 -0.491 RESID 19 (T): N 122.983 122.983 121.171 1.812 RESID 19 (T): HA 5.119 5.119 4.993 0.126 RESID 19 (T): CA 60.918 60.918 61.386 -0.469 RESID 19 (T): CB 71.715 71.715 72.118 -0.403 RESID 19 (T): H 8.953 8.953 8.738 0.215 RESID 20 (I): N 123.406 123.406 121.917 1.489 RESID 20 (I): HA 4.925 4.925 4.941 -0.016 RESID 20 (I): CA 58.854 58.854 59.029 -0.175 RESID 20 (I): CB 40.376 40.376 41.672 -1.296 RESID 20 (I): H 8.934 8.934 9.037 -0.103 RESID 21 (T): N 123.706 123.706 119.364 4.342 RESID 21 (T): HA 4.843 4.843 5.067 -0.224 RESID 21 (T): CA 61.530 61.530 61.147 0.383 RESID 21 (T): CB 71.954 71.954 72.267 -0.313 RESID 21 (T): H 9.413 9.413 8.964 0.449 RESID 22 (I): N 125.648 125.648 125.542 0.106 RESID 22 (I): HA 4.110 4.110 4.552 -0.442 RESID 22 (I): CA 59.087 59.087 58.656 0.431 RESID 22 (I): CB 33.926 33.926 38.712 -4.786 RESID 22 (I): H 8.081 8.081 8.266 -0.185 RESID 23 (L): N 129.374 129.374 128.688 0.686 RESID 23 (L): HA 4.529 4.529 4.309 0.220 RESID 23 (L): CA 55.574 55.574 56.381 -0.807 RESID 23 (L): CB 42.685 42.685 41.810 0.875 RESID 23 (L): H 8.819 8.819 8.544 0.275 RESID 24 (G): N 104.611 104.611 103.868 0.743 RESID 24 (G): CA 45.905 45.905 44.709 1.196 RESID 24 (G): H 7.537 7.537 7.551 -0.014 RESID 25 (V): N 120.900 120.900 116.600 4.300 RESID 25 (V): HA 4.654 4.654 5.128 -0.474 RESID 25 (V): CA 61.477 61.477 58.622 2.855 RESID 25 (V): CB 35.740 35.740 35.696 0.045 RESID 25 (V): H 8.454 8.454 8.302 0.152 RESID 26 (S): N 121.619 121.619 117.800 3.819 RESID 26 (S): HA 4.676 4.676 4.625 0.051 RESID 26 (S): CA 56.360 56.360 58.113 -1.753 RESID 26 (S): CB 63.802 63.802 64.925 -1.123 RESID 26 (S): H 8.571 8.571 8.565 0.007 RESID 27 (G): N 118.284 118.284 116.337 1.947 RESID 27 (G): CA 47.415 47.415 46.766 0.649 RESID 27 (G): H 9.023 9.023 8.686 0.337 RESID 28 (Q): N 124.398 124.398 122.955 1.443 RESID 28 (Q): HA 4.290 4.290 4.511 -0.221 RESID 28 (Q): CA 55.212 55.212 55.378 -0.166 RESID 28 (Q): CB 29.553 29.553 30.411 -0.858 RESID 28 (Q): H 8.776 8.776 8.524 0.252 RESID 29 (Q): N 117.501 117.501 120.959 -3.458 RESID 29 (Q): HA 4.630 4.630 4.288 0.342 RESID 29 (Q): CA 55.294 55.294 56.267 -0.973 RESID 29 (Q): CB 31.682 31.682 29.927 1.755 RESID 29 (Q): H 8.289 8.289 8.096 0.193 RESID 30 (V): N 124.451 124.451 121.184 3.267 RESID 30 (V): HA 4.578 4.578 4.499 0.079 RESID 30 (V): CA 60.464 60.464 61.479 -1.015 RESID 30 (V): CB 34.413 34.413 33.076 1.337 RESID 30 (V): H 9.174 9.174 8.375 0.799 RESID 31 (R): N 128.251 128.251 128.351 -0.100 RESID 31 (R): HA 4.637 4.637 4.429 0.208 RESID 31 (R): CA 55.501 55.501 55.788 -0.286 RESID 31 (R): CB 31.826 31.826 29.838 1.988 RESID 31 (R): H 8.765 8.765 8.466 0.299 RESID 32 (I): N 127.573 127.573 123.845 3.728 RESID 32 (I): HA 4.660 4.660 4.604 0.056 RESID 32 (I): CA 59.568 59.568 60.125 -0.557 RESID 32 (I): CB 41.055 41.055 39.728 1.327 RESID 32 (I): H 8.949 8.949 7.855 1.094 RESID 33 (G): N 112.581 112.581 113.503 -0.922 RESID 33 (G): CA 44.594 44.594 43.804 0.790 RESID 33 (G): H 9.127 9.127 8.945 0.182 RESID 34 (I): N 124.726 124.726 120.810 3.916 RESID 34 (I): HA 4.830 4.830 4.698 0.132 RESID 34 (I): CA 60.950 60.950 60.232 0.718 RESID 34 (I): CB 41.304 41.304 42.493 -1.189 RESID 34 (I): H 9.599 9.599 8.179 1.420 RESID 35 (N): N 129.529 129.529 124.142 5.387 RESID 35 (N): HA 5.095 5.095 4.980 0.115 RESID 35 (N): CA 52.000 52.000 52.370 -0.370 RESID 35 (N): CB 40.148 40.148 40.291 -0.143 RESID 35 (N): H 9.035 9.035 8.911 0.124 RESID 36 (A): N 125.575 125.575 127.955 -2.380 RESID 36 (A): HA 5.060 5.060 5.156 -0.096 RESID 36 (A): CA 49.316 49.316 49.426 -0.110 RESID 36 (A): CB 19.898 19.898 21.005 -1.107 RESID 36 (A): H 8.231 8.231 8.133 0.098 RESID 37 (P): HA 4.412 4.412 4.534 -0.122 RESID 37 (P): CA 62.900 62.900 62.118 0.782 RESID 37 (P): CB 32.325 32.325 32.711 -0.386 RESID 38 (K): N 121.064 121.064 121.746 -0.682 RESID 38 (K): HA 3.793 3.793 4.049 -0.256 RESID 38 (K): CA 58.798 58.798 57.721 1.077 RESID 38 (K): CB 31.843 31.843 31.714 0.129 RESID 38 (K): H 8.555 8.555 8.459 0.096 RESID 39 (D): N 113.867 113.867 118.592 -4.725 RESID 39 (D): HA 4.354 4.354 4.497 -0.143 RESID 39 (D): CA 53.955 53.955 54.781 -0.826 RESID 39 (D): CB 39.712 39.712 41.120 -1.408 RESID 39 (D): H 8.159 8.159 8.215 -0.056 RESID 40 (V): N 122.635 122.635 114.359 8.276 RESID 40 (V): HA 3.970 3.970 4.471 -0.501 RESID 40 (V): CA 61.806 61.806 59.801 2.005 RESID 40 (V): CB 31.972 31.972 35.530 -3.558 RESID 40 (V): H 8.050 8.050 7.464 0.586 RESID 41 (A): N 133.705 133.705 126.107 7.598 RESID 41 (A): HA 4.455 4.455 4.854 -0.399 RESID 41 (A): CA 52.144 52.144 51.142 1.002 RESID 41 (A): CB 18.921 18.921 20.076 -1.155 RESID 41 (A): H 8.917 8.917 8.264 0.653 RESID 42 (V): N 125.251 125.251 120.426 4.825 RESID 42 (V): HA 4.399 4.399 4.276 0.123 RESID 42 (V): CA 60.587 60.587 61.416 -0.829 RESID 42 (V): CB 33.572 33.572 33.230 0.342 RESID 42 (V): H 7.870 7.870 7.894 -0.024 RESID 43 (H): N 118.702 118.702 124.392 -5.690 RESID 43 (H): HA 5.549 5.549 4.936 0.613 RESID 43 (H): CA 53.743 53.743 55.393 -1.650 RESID 43 (H): CB 37.784 37.784 31.932 5.852 RESID 43 (H): H 8.605 8.605 8.295 0.310 RESID 44 (R): N 121.777 121.777 121.152 0.625 RESID 44 (R): HA 3.959 3.959 4.457 -0.498 RESID 44 (R): CA 58.185 58.185 55.727 2.458 RESID 44 (R): H 8.395 8.395 8.608 -0.213 RESID 45 (E): N 125.983 125.983 121.444 4.539 RESID 45 (E): HA 4.409 4.409 4.155 0.254 RESID 45 (E): CA 59.887 59.887 59.545 0.342 RESID 45 (E): CB 29.944 29.944 29.725 0.219 RESID 45 (E): H 7.926 7.926 9.017 -1.091 RESID 46 (E): N 118.177 118.177 116.691 1.486 RESID 46 (E): HA 4.251 4.251 4.274 -0.023 RESID 46 (E): CA 58.573 58.573 57.762 0.811 RESID 46 (E): CB 26.850 26.850 29.376 -2.526 RESID 46 (E): H 10.750 10.750 8.667 2.083 RESID 47 (I): N 122.609 122.609 119.034 3.575 RESID 47 (I): HA 3.740 3.740 4.175 -0.434 RESID 47 (I): CA 60.549 60.549 60.918 -0.369 RESID 47 (I): CB 34.717 34.717 39.060 -4.343 RESID 47 (I): H 7.166 7.166 7.775 -0.609 RESID 48 (Y): N 122.090 122.090 122.113 -0.023 RESID 48 (Y): HA 3.612 3.612 3.880 -0.268 RESID 48 (Y): CA 62.310 62.310 61.406 0.904 RESID 48 (Y): CB 39.047 39.047 38.152 0.895 RESID 48 (Y): H 8.113 8.113 8.824 -0.711 RESID 49 (Q): N 114.980 114.980 115.601 -0.621 RESID 49 (Q): HA 3.844 3.844 3.621 0.223 RESID 49 (Q): CA 58.565 58.565 57.873 0.692 RESID 49 (Q): CB 28.103 28.103 28.357 -0.254 RESID 49 (Q): H 8.573 8.573 8.000 0.573 RESID 50 (R): N 120.374 120.374 119.815 0.559 RESID 50 (R): HA 3.964 3.964 4.044 -0.080 RESID 50 (R): CA 59.153 59.153 58.758 0.395 RESID 50 (R): CB 30.409 30.409 30.167 0.242 RESID 50 (R): H 7.176 7.176 7.483 -0.307 RESID 51 (I): N 120.770 120.770 120.254 0.516 RESID 51 (I): HA 3.568 3.568 3.710 -0.142 RESID 51 (I): CA 64.674 64.674 64.114 0.560 RESID 51 (I): CB 38.079 38.079 37.478 0.601 RESID 51 (I): H 7.993 7.993 7.586 0.407 RESID 52 (Q): N 118.553 118.553 117.254 1.299 RESID 52 (Q): HA 3.787 3.787 4.140 -0.353 RESID 52 (Q): CA 57.453 57.453 56.273 1.180 RESID 52 (Q): CB 28.040 28.040 27.321 0.719 RESID 52 (Q): H 7.927 7.927 7.456 0.471 RESID 53 (A): N 120.448 120.448 120.490 -0.042 RESID 53 (A): HA 4.159 4.159 4.342 -0.183 RESID 53 (A): CA 53.176 53.176 51.843 1.333 RESID 53 (A): CB 18.419 18.419 19.623 -1.204 RESID 53 (A): H 7.600 7.600 7.395 0.205 RESID 54 (G): N 105.491 105.491 107.717 -2.226 RESID 54 (G): CA 45.517 45.517 45.111 0.406 RESID 54 (G): H 7.671 7.671 7.464 0.207 RESID 55 (L): N 120.780 120.780 118.890 1.890 RESID 55 (L): HA 4.312 4.312 4.702 -0.390 RESID 55 (L): CA 54.840 54.840 54.369 0.471 RESID 55 (L): CB 42.133 42.133 42.325 -0.192 RESID 55 (L): H 7.640 7.640 8.137 -0.497 RESID 56 (T): N 113.308 113.308 115.454 -2.146 RESID 56 (T): HA 4.271 4.271 4.418 -0.147 RESID 56 (T): CA 61.302 61.302 62.005 -0.703 RESID 56 (T): CB 69.901 69.901 69.117 0.784 RESID 56 (T): H 7.788 7.788 8.136 -0.348 RESID 57 (A): N 127.382 127.382 123.866 3.516 RESID 57 (A): HA 4.508 4.508 4.049 0.459 RESID 57 (A): CA 50.519 50.519 51.724 -1.205 RESID 57 (A): CB 18.234 18.234 17.565 0.669 RESID 57 (A): H 8.072 8.072 8.082 -0.010 RESID 58 (P): HA 4.315 4.315 4.309 0.006 RESID 58 (P): CA 63.349 63.349 62.395 0.954 RESID 58 (P): CB 31.892 31.892 32.395 -0.503 N HA C CA CB H RESID 3 (I): 6.312 0.701 ----- -1.103 -0.817 2.081 RESID 4 (L): -2.420 0.138 ----- -1.262 1.566 0.369 RESID 5 (T): 0.500 0.795 ----- -1.112 0.220 1.194 RESID 6 (R): 2.047 0.351 ----- 0.238 6.607 1.090 RESID 7 (K): 1.526 0.616 ----- -1.339 0.192 0.328 RESID 8 (V): -0.703 -0.393 ----- 2.357 -0.195 -0.410 RESID 9 (G): 2.647 ----- ----- -0.573 ----- 0.062 RESID 10 (E): -0.432 0.201 ----- 0.743 1.219 0.462 RESID 11 (S): -1.142 0.507 ----- 0.674 0.853 0.208 RESID 12 (I): 3.409 -0.123 ----- 0.149 -0.441 0.571 RESID 13 (N): 6.130 -0.047 ----- 0.733 -0.680 0.886 RESID 14 (I): 2.838 -0.000 ----- -0.063 -3.239 0.056 RESID 15 (G): 2.566 ----- ----- -0.049 ----- 0.493 RESID 16 (D): -1.915 0.202 ----- 0.916 0.937 0.380 RESID 17 (D): -4.279 -0.107 ----- 0.041 -1.280 0.163 RESID 18 (I): -1.390 0.247 ----- -0.335 -2.330 -0.491 RESID 19 (T): 1.812 0.126 ----- -0.469 -0.403 0.215 RESID 20 (I): 1.489 -0.016 ----- -0.175 -1.296 -0.103 RESID 21 (T): 4.342 -0.224 ----- 0.383 -0.313 0.449 RESID 22 (I): 0.106 -0.442 ----- 0.431 -4.786 -0.185 RESID 23 (L): 0.686 0.220 ----- -0.807 0.875 0.275 RESID 24 (G): 0.743 ----- ----- 1.196 ----- -0.014 RESID 25 (V): 4.300 -0.474 ----- 2.855 0.045 0.152 RESID 26 (S): 3.819 0.051 ----- -1.753 -1.123 0.007 RESID 27 (G): 1.947 ----- ----- 0.649 ----- 0.337 RESID 28 (Q): 1.443 -0.221 ----- -0.166 -0.858 0.252 RESID 29 (Q): -3.458 0.342 ----- -0.973 1.755 0.193 RESID 30 (V): 3.267 0.079 ----- -1.015 1.337 0.799 RESID 31 (R): -0.100 0.208 ----- -0.286 1.988 0.299 RESID 32 (I): 3.728 0.056 ----- -0.557 1.327 1.094 RESID 33 (G): -0.922 ----- ----- 0.790 ----- 0.182 RESID 34 (I): 3.916 0.132 ----- 0.718 -1.189 1.420 RESID 35 (N): 5.387 0.115 ----- -0.370 -0.143 0.124 RESID 36 (A): -2.380 -0.096 ----- -0.110 -1.107 0.098 RESID 37 (P): ----- -0.122 ----- 0.782 -0.386 ----- RESID 38 (K): -0.682 -0.256 ----- 1.077 0.129 0.096 RESID 39 (D): -4.725 -0.143 ----- -0.826 -1.408 -0.056 RESID 40 (V): 8.276 -0.501 ----- 2.005 -3.558 0.586 RESID 41 (A): 7.598 -0.399 ----- 1.002 -1.155 0.653 RESID 42 (V): 4.825 0.123 ----- -0.829 0.342 -0.024 RESID 43 (H): -5.690 0.613 ----- -1.650 5.852 0.310 RESID 44 (R): 0.625 -0.498 ----- 2.458 ----- -0.213 RESID 45 (E): 4.539 0.254 ----- 0.342 0.219 -1.091 RESID 46 (E): 1.486 -0.023 ----- 0.811 -2.526 2.083 RESID 47 (I): 3.575 -0.434 ----- -0.369 -4.343 -0.609 RESID 48 (Y): -0.023 -0.268 ----- 0.904 0.895 -0.711 RESID 49 (Q): -0.621 0.223 ----- 0.692 -0.254 0.573 RESID 50 (R): 0.559 -0.080 ----- 0.395 0.242 -0.307 RESID 51 (I): 0.516 -0.142 ----- 0.560 0.601 0.407 RESID 52 (Q): 1.299 -0.353 ----- 1.180 0.719 0.471 RESID 53 (A): -0.042 -0.183 ----- 1.333 -1.204 0.205 RESID 54 (G): -2.226 ----- ----- 0.406 ----- 0.207 RESID 55 (L): 1.890 -0.390 ----- 0.471 -0.192 -0.497 RESID 56 (T): -2.146 -0.147 ----- -0.703 0.784 -0.348 RESID 57 (A): 3.516 0.459 ----- -1.205 0.669 -0.010 RESID 58 (P): ----- 0.006 ----- 0.954 -0.503 ----- DATA CS_STAT_INFO N RMS: 3.262 ppm Count: 55 Average Difference: -1.172 +/- 3.072 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 63 Average Difference: -0.042 +/- 0.343 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: 1.017 ppm Count: 57 Average Difference: -0.165 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 1.949 ppm Count: 50 Average Difference: 0.142 +/- 1.964 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 55 Average Difference: -0.265 +/- 0.589 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (L): N 124.411 124.411 128.021 -3.610 RESID 2 (L): HA 4.434 4.434 4.818 -0.384 RESID 2 (L): CA 54.276 54.276 55.064 -0.788 RESID 2 (L): CB 42.199 42.199 42.910 -0.711 RESID 2 (L): H 8.389 8.389 8.552 -0.163 RESID 3 (I): N 130.539 130.539 124.210 6.329 RESID 3 (I): HA 4.927 4.927 4.199 0.728 RESID 3 (I): CA 60.154 60.154 61.346 -1.192 RESID 3 (I): CB 37.834 37.834 38.602 -0.768 RESID 3 (I): H 10.459 10.459 8.374 2.085 RESID 4 (L): N 123.187 123.187 125.303 -2.116 RESID 4 (L): HA 4.860 4.860 4.738 0.122 RESID 4 (L): CA 52.454 52.454 53.854 -1.400 RESID 4 (L): CB 46.599 46.599 45.097 1.502 RESID 4 (L): H 8.600 8.600 8.193 0.407 RESID 5 (T): N 116.018 116.018 114.006 2.012 RESID 5 (T): HA 5.507 5.507 4.617 0.890 RESID 5 (T): CA 60.401 60.401 61.315 -0.914 RESID 5 (T): CB 69.984 69.984 69.879 0.105 RESID 5 (T): H 9.416 9.416 8.202 1.214 RESID 6 (R): N 123.849 123.849 122.419 1.430 RESID 6 (R): HA 5.013 5.013 4.803 0.210 RESID 6 (R): CA 55.534 55.534 54.808 0.726 RESID 6 (R): CB 38.783 38.783 32.737 6.046 RESID 6 (R): H 9.336 9.336 8.445 0.891 RESID 7 (K): N 123.068 123.068 122.874 0.194 RESID 7 (K): HA 5.099 5.099 4.413 0.686 RESID 7 (K): CA 54.070 54.070 55.753 -1.683 RESID 7 (K): CB 34.344 34.344 34.016 0.328 RESID 7 (K): H 9.381 9.381 9.182 0.199 RESID 8 (V): N 118.072 118.072 119.738 -1.666 RESID 8 (V): HA 3.304 3.304 3.794 -0.490 RESID 8 (V): CA 65.828 65.828 63.283 2.545 RESID 8 (V): CB 31.572 31.572 31.399 0.173 RESID 8 (V): H 7.682 7.682 8.194 -0.512 RESID 9 (G): N 115.704 115.704 114.732 0.972 RESID 9 (G): CA 44.535 44.535 44.852 -0.317 RESID 9 (G): H 9.252 9.252 9.242 0.010 RESID 10 (E): N 119.256 119.256 120.610 -1.354 RESID 10 (E): HA 4.887 4.887 4.597 0.290 RESID 10 (E): CA 55.758 55.758 55.623 0.135 RESID 10 (E): CB 32.851 32.851 31.047 1.804 RESID 10 (E): H 8.332 8.332 8.068 0.264 RESID 11 (S): N 112.505 112.505 112.245 0.260 RESID 11 (S): HA 5.879 5.879 5.088 0.791 RESID 11 (S): CA 57.963 57.963 57.523 0.440 RESID 11 (S): CB 66.878 66.878 66.385 0.493 RESID 11 (S): H 8.661 8.661 8.368 0.293 RESID 12 (I): N 124.635 124.635 120.549 4.086 RESID 12 (I): HA 4.370 4.370 4.540 -0.170 RESID 12 (I): CA 59.939 59.939 59.810 0.129 RESID 12 (I): CB 42.722 42.722 42.627 0.095 RESID 12 (I): H 9.320 9.320 8.840 0.480 RESID 13 (N): N 126.113 126.113 119.910 6.203 RESID 13 (N): HA 4.989 4.989 5.020 -0.031 RESID 13 (N): CA 53.427 53.427 52.706 0.721 RESID 13 (N): CB 41.434 41.434 42.224 -0.790 RESID 13 (N): H 9.349 9.349 8.460 0.889 RESID 14 (I): N 123.849 123.849 121.264 2.585 RESID 14 (I): HA 4.459 4.459 4.457 0.002 RESID 14 (I): CA 60.566 60.566 60.648 -0.082 RESID 14 (I): CB 38.528 38.528 41.626 -3.098 RESID 14 (I): H 8.417 8.417 8.390 0.027 RESID 15 (G): N 115.401 115.401 112.877 2.524 RESID 15 (G): CA 45.936 45.936 46.373 -0.437 RESID 15 (G): H 9.100 9.100 8.577 0.523 RESID 16 (D): N 120.669 120.669 121.661 -0.992 RESID 16 (D): HA 4.936 4.936 4.731 0.205 RESID 16 (D): CA 55.199 55.199 54.360 0.839 RESID 16 (D): CB 42.386 42.386 41.395 0.991 RESID 16 (D): H 8.754 8.754 8.275 0.479 RESID 17 (D): N 115.502 115.502 118.974 -3.472 RESID 17 (D): HA 4.737 4.737 4.773 -0.036 RESID 17 (D): CA 54.077 54.077 53.943 0.134 RESID 17 (D): CB 42.504 42.504 43.711 -1.207 RESID 17 (D): H 8.143 8.143 7.971 0.172 RESID 18 (I): N 118.662 118.662 119.955 -1.293 RESID 18 (I): HA 5.221 5.221 5.030 0.191 RESID 18 (I): CA 60.005 60.005 60.320 -0.315 RESID 18 (I): CB 39.650 39.650 42.093 -2.443 RESID 18 (I): H 7.177 7.177 7.651 -0.474 RESID 19 (T): N 122.983 122.983 120.889 2.094 RESID 19 (T): HA 5.119 5.119 4.960 0.159 RESID 19 (T): CA 60.918 60.918 61.402 -0.484 RESID 19 (T): CB 71.715 71.715 72.115 -0.400 RESID 19 (T): H 8.953 8.953 8.630 0.323 RESID 20 (I): N 123.406 123.406 121.815 1.591 RESID 20 (I): HA 4.925 4.925 5.073 -0.148 RESID 20 (I): CA 58.854 58.854 59.061 -0.207 RESID 20 (I): CB 40.376 40.376 42.032 -1.656 RESID 20 (I): H 8.934 8.934 9.142 -0.208 RESID 21 (T): N 123.706 123.706 120.684 3.022 RESID 21 (T): HA 4.843 4.843 4.844 -0.001 RESID 21 (T): CA 61.530 61.530 62.027 -0.497 RESID 21 (T): CB 71.954 71.954 71.818 0.136 RESID 21 (T): H 9.413 9.413 8.896 0.517 RESID 22 (I): N 125.648 125.648 128.544 -2.896 RESID 22 (I): HA 4.110 4.110 4.340 -0.230 RESID 22 (I): CA 59.087 59.087 58.925 0.162 RESID 22 (I): CB 33.926 33.926 37.663 -3.737 RESID 22 (I): H 8.081 8.081 8.302 -0.221 RESID 23 (L): N 129.374 129.374 128.584 0.790 RESID 23 (L): HA 4.529 4.529 4.215 0.314 RESID 23 (L): CA 55.574 55.574 56.354 -0.780 RESID 23 (L): CB 42.685 42.685 41.841 0.844 RESID 23 (L): H 8.819 8.819 8.245 0.574 RESID 24 (G): N 104.611 104.611 103.849 0.762 RESID 24 (G): CA 45.905 45.905 44.798 1.107 RESID 24 (G): H 7.537 7.537 7.514 0.023 RESID 25 (V): N 120.900 120.900 115.813 5.087 RESID 25 (V): HA 4.654 4.654 4.770 -0.116 RESID 25 (V): CA 61.477 61.477 59.776 1.701 RESID 25 (V): CB 35.740 35.740 35.937 -0.196 RESID 25 (V): H 8.454 8.454 8.257 0.197 RESID 26 (S): N 121.619 121.619 117.089 4.530 RESID 26 (S): HA 4.676 4.676 4.651 0.025 RESID 26 (S): CA 56.360 56.360 57.772 -1.412 RESID 26 (S): CB 63.802 63.802 64.440 -0.638 RESID 26 (S): H 8.571 8.571 8.567 0.004 RESID 27 (G): N 118.284 118.284 116.064 2.220 RESID 27 (G): CA 47.415 47.415 46.445 0.970 RESID 27 (G): H 9.023 9.023 8.684 0.339 RESID 28 (Q): N 124.398 124.398 124.002 0.396 RESID 28 (Q): HA 4.290 4.290 4.485 -0.195 RESID 28 (Q): CA 55.212 55.212 55.460 -0.248 RESID 28 (Q): CB 29.553 29.553 29.364 0.189 RESID 28 (Q): H 8.776 8.776 8.589 0.187 RESID 29 (Q): N 117.501 117.501 119.993 -2.492 RESID 29 (Q): HA 4.630 4.630 4.348 0.282 RESID 29 (Q): CA 55.294 55.294 55.797 -0.503 RESID 29 (Q): CB 31.682 31.682 30.107 1.575 RESID 29 (Q): H 8.289 8.289 7.610 0.679 RESID 30 (V): N 124.451 124.451 120.290 4.161 RESID 30 (V): HA 4.578 4.578 4.446 0.132 RESID 30 (V): CA 60.464 60.464 61.596 -1.133 RESID 30 (V): CB 34.413 34.413 34.036 0.377 RESID 30 (V): H 9.174 9.174 8.348 0.826 RESID 31 (R): N 128.251 128.251 127.905 0.346 RESID 31 (R): HA 4.637 4.637 4.412 0.225 RESID 31 (R): CA 55.501 55.501 55.812 -0.311 RESID 31 (R): CB 31.826 31.826 30.549 1.277 RESID 31 (R): H 8.765 8.765 8.472 0.293 RESID 32 (I): N 127.573 127.573 124.903 2.670 RESID 32 (I): HA 4.660 4.660 4.678 -0.018 RESID 32 (I): CA 59.568 59.568 59.925 -0.357 RESID 32 (I): CB 41.055 41.055 40.016 1.039 RESID 32 (I): H 8.949 8.949 8.310 0.639 RESID 33 (G): N 112.581 112.581 115.086 -2.505 RESID 33 (G): CA 44.594 44.594 43.339 1.255 RESID 33 (G): H 9.127 9.127 9.048 0.079 RESID 34 (I): N 124.726 124.726 120.728 3.998 RESID 34 (I): HA 4.830 4.830 4.711 0.119 RESID 34 (I): CA 60.950 60.950 60.145 0.805 RESID 34 (I): CB 41.304 41.304 42.264 -0.960 RESID 34 (I): H 9.599 9.599 8.317 1.282 RESID 35 (N): N 129.529 129.529 124.055 5.474 RESID 35 (N): HA 5.095 5.095 4.970 0.125 RESID 35 (N): CA 52.000 52.000 52.400 -0.400 RESID 35 (N): CB 40.148 40.148 40.344 -0.196 RESID 35 (N): H 9.035 9.035 8.855 0.180 RESID 36 (A): N 125.575 125.575 127.814 -2.239 RESID 36 (A): HA 5.060 5.060 5.217 -0.157 RESID 36 (A): CA 49.316 49.316 49.126 0.190 RESID 36 (A): CB 19.898 19.898 21.230 -1.332 RESID 36 (A): H 8.231 8.231 8.165 0.066 RESID 37 (P): HA 4.412 4.412 4.633 -0.221 RESID 37 (P): CA 62.900 62.900 62.160 0.741 RESID 37 (P): CB 32.325 32.325 32.735 -0.410 RESID 38 (K): N 121.064 121.064 120.036 1.028 RESID 38 (K): HA 3.793 3.793 4.055 -0.262 RESID 38 (K): CA 58.798 58.798 57.539 1.259 RESID 38 (K): CB 31.843 31.843 31.896 -0.053 RESID 38 (K): H 8.555 8.555 8.623 -0.068 RESID 39 (D): N 113.867 113.867 118.329 -4.462 RESID 39 (D): HA 4.354 4.354 4.531 -0.177 RESID 39 (D): CA 53.955 53.955 55.239 -1.284 RESID 39 (D): CB 39.712 39.712 41.146 -1.434 RESID 39 (D): H 8.159 8.159 8.170 -0.011 RESID 40 (V): N 122.635 122.635 114.469 8.166 RESID 40 (V): HA 3.970 3.970 4.453 -0.483 RESID 40 (V): CA 61.806 61.806 59.741 2.065 RESID 40 (V): CB 31.972 31.972 35.414 -3.442 RESID 40 (V): H 8.050 8.050 7.519 0.531 RESID 41 (A): N 133.705 133.705 124.774 8.931 RESID 41 (A): HA 4.455 4.455 4.621 -0.166 RESID 41 (A): CA 52.144 52.144 51.349 0.795 RESID 41 (A): CB 18.921 18.921 19.633 -0.712 RESID 41 (A): H 8.917 8.917 8.228 0.689 RESID 42 (V): N 125.251 125.251 120.523 4.728 RESID 42 (V): HA 4.399 4.399 4.220 0.179 RESID 42 (V): CA 60.587 60.587 61.628 -1.041 RESID 42 (V): CB 33.572 33.572 33.291 0.281 RESID 42 (V): H 7.870 7.870 7.855 0.015 RESID 43 (H): N 118.702 118.702 124.556 -5.854 RESID 43 (H): HA 5.549 5.549 5.005 0.544 RESID 43 (H): CA 53.743 53.743 55.414 -1.671 RESID 43 (H): CB 37.784 37.784 31.976 5.808 RESID 43 (H): H 8.605 8.605 8.254 0.351 RESID 44 (R): N 121.777 121.777 121.557 0.220 RESID 44 (R): HA 3.959 3.959 4.482 -0.523 RESID 44 (R): CA 58.185 58.185 55.929 2.256 RESID 44 (R): H 8.395 8.395 8.597 -0.202 RESID 45 (E): N 125.983 125.983 121.851 4.132 RESID 45 (E): HA 4.409 4.409 4.149 0.260 RESID 45 (E): CA 59.887 59.887 59.633 0.255 RESID 45 (E): CB 29.944 29.944 29.686 0.258 RESID 45 (E): H 7.926 7.926 9.040 -1.114 RESID 46 (E): N 118.177 118.177 115.614 2.563 RESID 46 (E): HA 4.251 4.251 4.267 -0.016 RESID 46 (E): CA 58.573 58.573 58.115 0.458 RESID 46 (E): CB 26.850 26.850 29.221 -2.371 RESID 46 (E): H 10.750 10.750 8.543 2.207 RESID 47 (I): N 122.609 122.609 119.362 3.247 RESID 47 (I): HA 3.740 3.740 4.206 -0.466 RESID 47 (I): CA 60.549 60.549 60.943 -0.394 RESID 47 (I): CB 34.717 34.717 38.808 -4.091 RESID 47 (I): H 7.166 7.166 7.983 -0.817 RESID 48 (Y): N 122.090 122.090 121.804 0.286 RESID 48 (Y): HA 3.612 3.612 3.912 -0.300 RESID 48 (Y): CA 62.310 62.310 60.948 1.362 RESID 48 (Y): CB 39.047 39.047 38.046 1.001 RESID 48 (Y): H 8.113 8.113 8.547 -0.434 RESID 49 (Q): N 114.980 114.980 116.506 -1.526 RESID 49 (Q): HA 3.844 3.844 3.665 0.179 RESID 49 (Q): CA 58.565 58.565 57.755 0.809 RESID 49 (Q): CB 28.103 28.103 28.469 -0.366 RESID 49 (Q): H 8.573 8.573 7.919 0.654 RESID 50 (R): N 120.374 120.374 120.029 0.345 RESID 50 (R): HA 3.964 3.964 4.165 -0.201 RESID 50 (R): CA 59.153 59.153 58.443 0.710 RESID 50 (R): CB 30.409 30.409 30.649 -0.240 RESID 50 (R): H 7.176 7.176 7.575 -0.399 RESID 51 (I): N 120.770 120.770 118.978 1.792 RESID 51 (I): HA 3.568 3.568 3.797 -0.229 RESID 51 (I): CA 64.674 64.674 63.812 0.862 RESID 51 (I): CB 38.079 38.079 37.746 0.333 RESID 51 (I): H 7.993 7.993 7.561 0.432 RESID 52 (Q): N 118.553 118.553 116.543 2.010 RESID 52 (Q): HA 3.787 3.787 4.283 -0.496 RESID 52 (Q): CA 57.453 57.453 55.574 1.879 RESID 52 (Q): CB 28.040 28.040 28.825 -0.785 RESID 52 (Q): H 7.927 7.927 7.493 0.434 RESID 53 (A): N 120.448 120.448 120.147 0.301 RESID 53 (A): HA 4.159 4.159 4.631 -0.472 RESID 53 (A): CA 53.176 53.176 52.060 1.116 RESID 53 (A): CB 18.419 18.419 21.025 -2.606 RESID 53 (A): H 7.600 7.600 7.807 -0.207 RESID 54 (G): N 105.491 105.491 106.676 -1.185 RESID 54 (G): CA 45.517 45.517 45.497 0.020 RESID 54 (G): H 7.671 7.671 7.854 -0.183 RESID 55 (L): N 120.780 120.780 119.829 0.951 RESID 55 (L): HA 4.312 4.312 4.844 -0.532 RESID 55 (L): CA 54.840 54.840 53.951 0.889 RESID 55 (L): CB 42.133 42.133 44.256 -2.123 RESID 55 (L): H 7.640 7.640 8.393 -0.753 RESID 56 (T): N 113.308 113.308 111.710 1.598 RESID 56 (T): HA 4.271 4.271 4.444 -0.173 RESID 56 (T): CA 61.302 61.302 62.428 -1.126 RESID 56 (T): CB 69.901 69.901 69.654 0.247 RESID 56 (T): H 7.788 7.788 8.142 -0.354 RESID 57 (A): N 127.382 127.382 123.514 3.868 RESID 57 (A): HA 4.508 4.508 4.602 -0.094 RESID 57 (A): CA 50.519 50.519 51.315 -0.796 RESID 57 (A): CB 18.234 18.234 18.741 -0.507 RESID 57 (A): H 8.072 8.072 7.716 0.356 RESID 58 (P): HA 4.315 4.315 4.449 -0.134 RESID 58 (P): CA 63.349 63.349 62.630 0.719 RESID 58 (P): CB 31.892 31.892 32.254 -0.362 N HA C CA CB H RESID 3 (I): 6.329 0.728 ----- -1.192 -0.768 2.085 RESID 4 (L): -2.116 0.122 ----- -1.400 1.502 0.407 RESID 5 (T): 2.012 0.890 ----- -0.914 0.105 1.214 RESID 6 (R): 1.430 0.210 ----- 0.726 6.046 0.891 RESID 7 (K): 0.194 0.686 ----- -1.683 0.328 0.199 RESID 8 (V): -1.666 -0.490 ----- 2.545 0.173 -0.512 RESID 9 (G): 0.972 ----- ----- -0.317 ----- 0.010 RESID 10 (E): -1.354 0.290 ----- 0.135 1.804 0.264 RESID 11 (S): 0.260 0.791 ----- 0.440 0.493 0.293 RESID 12 (I): 4.086 -0.170 ----- 0.129 0.095 0.480 RESID 13 (N): 6.203 -0.031 ----- 0.721 -0.790 0.889 RESID 14 (I): 2.585 0.002 ----- -0.082 -3.098 0.027 RESID 15 (G): 2.524 ----- ----- -0.437 ----- 0.523 RESID 16 (D): -0.992 0.205 ----- 0.839 0.991 0.479 RESID 17 (D): -3.472 -0.036 ----- 0.134 -1.207 0.172 RESID 18 (I): -1.293 0.191 ----- -0.315 -2.443 -0.474 RESID 19 (T): 2.094 0.159 ----- -0.484 -0.400 0.323 RESID 20 (I): 1.591 -0.148 ----- -0.207 -1.656 -0.208 RESID 21 (T): 3.022 -0.001 ----- -0.497 0.136 0.517 RESID 22 (I): -2.896 -0.230 ----- 0.162 -3.737 -0.221 RESID 23 (L): 0.790 0.314 ----- -0.780 0.844 0.574 RESID 24 (G): 0.762 ----- ----- 1.107 ----- 0.023 RESID 25 (V): 5.087 -0.116 ----- 1.701 -0.196 0.197 RESID 26 (S): 4.530 0.025 ----- -1.412 -0.638 0.004 RESID 27 (G): 2.220 ----- ----- 0.970 ----- 0.339 RESID 28 (Q): 0.396 -0.195 ----- -0.248 0.189 0.187 RESID 29 (Q): -2.492 0.282 ----- -0.503 1.575 0.679 RESID 30 (V): 4.161 0.132 ----- -1.133 0.377 0.826 RESID 31 (R): 0.346 0.225 ----- -0.311 1.277 0.293 RESID 32 (I): 2.670 -0.018 ----- -0.357 1.039 0.639 RESID 33 (G): -2.505 ----- ----- 1.255 ----- 0.079 RESID 34 (I): 3.998 0.119 ----- 0.805 -0.960 1.282 RESID 35 (N): 5.474 0.125 ----- -0.400 -0.196 0.180 RESID 36 (A): -2.239 -0.157 ----- 0.190 -1.332 0.066 RESID 37 (P): ----- -0.221 ----- 0.741 -0.410 ----- RESID 38 (K): 1.028 -0.262 ----- 1.259 -0.053 -0.068 RESID 39 (D): -4.462 -0.177 ----- -1.284 -1.434 -0.011 RESID 40 (V): 8.166 -0.483 ----- 2.065 -3.442 0.531 RESID 41 (A): 8.931 -0.166 ----- 0.795 -0.712 0.689 RESID 42 (V): 4.728 0.179 ----- -1.041 0.281 0.015 RESID 43 (H): -5.854 0.544 ----- -1.671 5.808 0.351 RESID 44 (R): 0.220 -0.523 ----- 2.256 ----- -0.202 RESID 45 (E): 4.132 0.260 ----- 0.255 0.258 -1.114 RESID 46 (E): 2.563 -0.016 ----- 0.458 -2.371 2.207 RESID 47 (I): 3.247 -0.466 ----- -0.394 -4.091 -0.817 RESID 48 (Y): 0.286 -0.300 ----- 1.362 1.001 -0.434 RESID 49 (Q): -1.526 0.179 ----- 0.809 -0.366 0.654 RESID 50 (R): 0.345 -0.201 ----- 0.710 -0.240 -0.399 RESID 51 (I): 1.792 -0.229 ----- 0.862 0.333 0.432 RESID 52 (Q): 2.010 -0.496 ----- 1.879 -0.785 0.434 RESID 53 (A): 0.301 -0.472 ----- 1.116 -2.606 -0.207 RESID 54 (G): -1.185 ----- ----- 0.020 ----- -0.183 RESID 55 (L): 0.951 -0.532 ----- 0.889 -2.123 -0.753 RESID 56 (T): 1.598 -0.173 ----- -1.126 0.247 -0.354 RESID 57 (A): 3.868 -0.094 ----- -0.796 -0.507 0.356 RESID 58 (P): ----- -0.134 ----- 0.719 -0.362 ----- DATA CS_STAT_INFO N RMS: 3.318 ppm Count: 55 Average Difference: -1.277 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 63 Average Difference: -0.028 +/- 0.354 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: 1.016 ppm Count: 57 Average Difference: -0.145 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.859 ppm Count: 50 Average Difference: 0.255 +/- 1.860 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 55 Average Difference: -0.249 +/- 0.604 ppm