For BMRB entry 18749: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.429 -0.038 RESID 4 (P): C 176.097 176.097 176.142 -0.045 RESID 4 (P): CA 62.965 62.965 63.006 -0.041 RESID 4 (P): CB 31.902 31.902 32.050 -0.147 RESID 5 (V): N 121.993 121.993 118.448 3.545 RESID 5 (V): HA 4.341 4.341 4.505 -0.164 RESID 5 (V): CA 59.763 59.763 58.646 1.117 RESID 5 (V): CB 32.567 32.567 32.371 0.196 RESID 5 (V): H 8.149 8.149 8.067 0.082 RESID 6 (P): HA 4.256 4.256 4.284 -0.028 RESID 6 (P): C 176.167 176.167 176.688 -0.521 RESID 6 (P): CA 63.138 63.138 64.356 -1.218 RESID 6 (P): CB 31.877 31.877 32.046 -0.169 RESID 7 (Y): N 121.107 121.107 120.043 1.064 RESID 7 (Y): HA 4.443 4.443 4.440 0.003 RESID 7 (Y): CA 55.602 55.602 55.721 -0.119 RESID 7 (Y): CB 38.212 38.212 37.833 0.379 RESID 7 (Y): H 7.945 7.945 7.940 0.005 RESID 8 (P): HA 4.288 4.288 4.415 -0.127 RESID 8 (P): C 176.122 176.122 176.045 0.077 RESID 8 (P): CA 62.983 62.983 62.615 0.368 RESID 8 (P): CB 31.913 31.913 32.541 -0.628 RESID 9 (D): N 122.332 122.332 119.153 3.179 RESID 9 (D): HA 4.466 4.466 4.726 -0.260 RESID 9 (D): CA 52.317 52.317 53.100 -0.783 RESID 9 (D): CB 41.371 41.371 40.609 0.762 RESID 9 (D): H 8.204 8.204 8.487 -0.283 RESID 10 (P): HA 4.309 4.309 4.345 -0.036 RESID 10 (P): C 177.003 177.003 177.160 -0.157 RESID 10 (P): CA 63.635 63.635 64.520 -0.885 RESID 10 (P): CB 32.207 32.207 31.854 0.353 RESID 11 (L): N 120.566 120.566 116.313 4.253 RESID 11 (L): HA 4.221 4.221 4.176 0.045 RESID 11 (L): C 177.277 177.277 176.576 0.701 RESID 11 (L): CA 54.938 54.938 55.373 -0.435 RESID 11 (L): CB 41.908 41.908 41.889 0.019 RESID 11 (L): H 8.295 8.295 7.607 0.688 RESID 12 (E): N 122.415 122.415 115.778 6.637 RESID 12 (E): HA 4.384 4.384 4.028 0.356 RESID 12 (E): CA 54.384 54.384 55.487 -1.103 RESID 12 (E): CB 29.988 29.988 27.556 2.432 RESID 12 (E): H 7.857 7.857 7.883 -0.026 RESID 13 (P): HA 4.249 4.249 4.375 -0.126 RESID 13 (P): C 177.132 177.132 177.380 -0.248 RESID 13 (P): CA 63.458 63.458 62.975 0.483 RESID 13 (P): CB 31.862 31.862 32.144 -0.282 RESID 14 (R): N 121.214 121.214 122.874 -1.660 RESID 14 (R): HA 4.159 4.159 4.173 -0.015 RESID 14 (R): CA 56.162 56.162 57.145 -0.983 RESID 14 (R): CB 30.632 30.632 30.243 0.389 RESID 14 (R): H 8.337 8.337 8.535 -0.198 RESID 15 (G): N 109.686 109.686 106.640 3.046 RESID 15 (G): C 174.130 174.130 173.438 0.692 RESID 15 (G): CA 45.312 45.312 44.663 0.649 RESID 15 (G): H 8.280 8.280 7.685 0.595 RESID 16 (G): N 108.011 108.011 106.846 1.165 RESID 16 (G): C 172.056 172.056 173.211 -1.155 RESID 16 (G): CA 44.895 44.895 45.521 -0.626 RESID 16 (G): H 7.764 7.764 7.978 -0.214 RESID 17 (K): N 117.049 117.049 121.976 -4.927 RESID 17 (K): HA 4.135 4.135 4.024 0.111 RESID 17 (K): C 175.259 175.259 177.552 -2.293 RESID 17 (K): CA 53.914 53.914 59.305 -5.391 RESID 17 (K): CB 35.219 35.219 32.766 2.454 RESID 17 (K): H 7.347 7.347 8.893 -1.546 RESID 18 (H): N 120.426 120.426 117.738 2.688 RESID 18 (H): C 175.419 175.419 175.691 -0.272 RESID 18 (H): CA 57.086 57.086 57.865 -0.780 RESID 18 (H): CB 30.492 30.492 30.303 0.189 RESID 19 (I): N 126.193 126.193 119.267 6.926 RESID 19 (I): HA 4.454 4.454 4.175 0.279 RESID 19 (I): C 175.138 175.138 174.399 0.739 RESID 19 (I): CA 59.189 59.189 59.871 -0.682 RESID 19 (I): CB 41.816 41.816 39.011 2.805 RESID 19 (I): H 8.180 8.180 7.630 0.550 RESID 20 (C): N 127.805 127.805 128.376 -0.571 RESID 20 (C): HA 4.915 4.915 4.429 0.486 RESID 20 (C): C 174.996 174.996 176.198 -1.202 RESID 20 (C): CA 57.370 57.370 59.464 -2.094 RESID 20 (C): CB 32.008 32.008 27.384 4.624 RESID 20 (C): H 8.382 8.382 8.980 -0.598 RESID 21 (A): N 135.406 135.406 131.329 4.077 RESID 21 (A): HA 4.162 4.162 4.238 -0.076 RESID 21 (A): C 177.885 177.885 177.776 0.109 RESID 21 (A): CA 54.492 54.492 54.326 0.166 RESID 21 (A): CB 19.625 19.625 18.600 1.025 RESID 21 (A): H 8.742 8.742 8.977 -0.235 RESID 22 (I): N 119.063 119.063 119.400 -0.337 RESID 22 (I): HA 3.861 3.861 4.024 -0.163 RESID 22 (I): C 176.914 176.914 177.476 -0.562 RESID 22 (I): CA 63.218 63.218 63.043 0.175 RESID 22 (I): CB 37.371 37.371 38.821 -1.450 RESID 22 (I): H 8.150 8.150 7.615 0.535 RESID 23 (C): N 114.362 114.362 115.747 -1.385 RESID 23 (C): C 176.216 176.216 176.095 0.121 RESID 23 (C): CA 57.878 57.878 57.486 0.392 RESID 23 (C): CB 30.456 30.456 28.790 1.666 RESID 23 (C): H 7.238 7.238 8.444 -1.206 RESID 24 (G): N 111.898 111.898 111.220 0.678 RESID 24 (G): C 173.367 173.367 173.762 -0.395 RESID 24 (G): CA 46.222 46.222 45.698 0.524 RESID 24 (G): H 7.566 7.566 8.146 -0.580 RESID 25 (N): N 117.684 117.684 116.492 1.192 RESID 25 (N): HA 4.763 4.763 4.880 -0.117 RESID 25 (N): C 174.631 174.631 174.508 0.123 RESID 25 (N): CA 51.901 51.901 53.600 -1.699 RESID 25 (N): CB 40.666 40.666 40.242 0.424 RESID 25 (N): H 7.781 7.781 8.102 -0.321 RESID 26 (N): N 118.294 118.294 118.013 0.281 RESID 26 (N): HA 4.570 4.570 4.843 -0.273 RESID 26 (N): C 175.502 175.502 174.828 0.674 RESID 26 (N): CA 53.980 53.980 53.493 0.487 RESID 26 (N): CB 38.066 38.066 39.159 -1.093 RESID 26 (N): H 8.562 8.562 7.870 0.692 RESID 27 (A): N 126.538 126.538 123.145 3.393 RESID 27 (A): C 177.920 177.920 178.669 -0.749 RESID 27 (A): CA 53.567 53.567 54.554 -0.987 RESID 27 (A): CB 18.852 18.852 18.601 0.251 RESID 27 (A): H 8.217 8.217 8.101 0.116 RESID 28 (E): N 112.911 112.911 117.966 -5.055 RESID 28 (E): HA 4.099 4.099 4.028 0.071 RESID 28 (E): C 177.423 177.423 176.973 0.450 RESID 28 (E): CA 57.783 57.783 57.989 -0.206 RESID 28 (E): CB 30.926 30.926 29.603 1.323 RESID 28 (E): H 8.608 8.608 8.827 -0.219 RESID 29 (D): N 116.209 116.209 119.697 -3.488 RESID 29 (D): HA 4.434 4.434 4.466 -0.032 RESID 29 (D): C 174.486 174.486 175.100 -0.614 RESID 29 (D): CA 55.349 55.349 53.915 1.434 RESID 29 (D): CB 42.596 42.596 41.635 0.961 RESID 29 (D): H 7.272 7.272 8.196 -0.924 RESID 30 (Y): N 116.344 116.344 116.792 -0.448 RESID 30 (Y): CA 57.018 57.018 57.318 -0.300 RESID 30 (Y): CB 43.459 43.459 40.879 2.580 RESID 30 (Y): H 7.281 7.281 8.349 -1.068 RESID 31 (K): C 177.018 177.018 175.762 1.256 RESID 32 (H): N 116.170 116.170 120.749 -4.579 RESID 32 (H): HA 3.802 3.802 4.750 -0.948 RESID 32 (H): C 173.979 173.979 176.455 -2.476 RESID 32 (H): CA 55.136 55.136 58.680 -3.544 RESID 32 (H): CB 33.128 33.128 31.780 1.348 RESID 32 (H): H 7.691 7.691 8.539 -0.848 RESID 33 (T): N 108.605 108.605 110.974 -2.369 RESID 33 (T): HA 4.424 4.424 4.291 0.133 RESID 33 (T): C 175.107 175.107 175.303 -0.196 RESID 33 (T): CA 60.218 60.218 63.114 -2.896 RESID 33 (T): CB 69.476 69.476 69.049 0.427 RESID 33 (T): H 8.051 8.051 8.260 -0.209 RESID 34 (D): N 121.404 121.404 121.285 0.119 RESID 34 (D): HA 4.590 4.590 4.553 0.037 RESID 34 (D): C 175.334 175.334 177.536 -2.202 RESID 34 (D): CA 53.564 53.564 56.140 -2.576 RESID 34 (D): CB 40.420 40.420 40.730 -0.310 RESID 34 (D): H 7.973 7.973 7.989 -0.016 RESID 35 (M): N 119.898 119.898 116.637 3.261 RESID 35 (M): HA 4.398 4.398 4.384 0.014 RESID 35 (M): C 174.846 174.846 176.458 -1.612 RESID 35 (M): CA 55.631 55.631 56.747 -1.116 RESID 35 (M): CB 33.382 33.382 32.779 0.603 RESID 35 (M): H 7.585 7.585 8.031 -0.446 RESID 36 (D): N 123.631 123.631 119.156 4.475 RESID 36 (D): HA 4.486 4.486 4.698 -0.212 RESID 36 (D): C 176.456 176.456 175.535 0.921 RESID 36 (D): CA 54.279 54.279 54.196 0.083 RESID 36 (D): CB 41.156 41.156 41.502 -0.346 RESID 36 (D): H 8.360 8.360 7.952 0.408 RESID 37 (L): N 123.812 123.812 122.214 1.598 RESID 37 (L): HA 4.303 4.303 4.514 -0.211 RESID 37 (L): C 177.554 177.554 178.555 -1.001 RESID 37 (L): CA 55.317 55.317 54.923 0.394 RESID 37 (L): CB 41.945 41.945 42.587 -0.642 RESID 37 (L): H 8.224 8.224 8.308 -0.084 RESID 38 (T): N 113.723 113.723 116.633 -2.910 RESID 38 (T): HA 4.153 4.153 4.160 -0.007 RESID 38 (T): C 174.786 174.786 175.207 -0.421 RESID 38 (T): CA 62.673 62.673 64.095 -1.422 RESID 38 (T): CB 69.792 69.792 68.756 1.036 RESID 38 (T): H 8.321 8.321 8.672 -0.351 RESID 39 (Y): N 121.098 121.098 122.307 -1.209 RESID 39 (Y): C 175.992 175.992 176.859 -0.867 RESID 39 (Y): CA 58.083 58.083 60.731 -2.648 RESID 39 (Y): CB 38.309 38.309 38.464 -0.155 RESID 39 (Y): H 7.920 7.920 8.030 -0.110 RESID 40 (T): N 113.380 113.380 109.579 3.801 RESID 40 (T): C 174.356 174.356 174.820 -0.464 RESID 40 (T): CA 61.801 61.801 63.916 -2.115 RESID 40 (T): CB 69.965 69.965 69.083 0.882 RESID 40 (T): H 7.885 7.885 7.833 0.052 RESID 41 (D): N 121.537 121.537 120.281 1.256 RESID 41 (D): HA 4.468 4.468 4.706 -0.238 RESID 41 (D): C 176.338 176.338 174.685 1.653 RESID 41 (D): CA 54.674 54.674 54.131 0.543 RESID 41 (D): CB 40.996 40.996 42.552 -1.556 RESID 41 (D): H 8.184 8.184 7.623 0.561 RESID 42 (R): N 119.745 119.745 123.689 -3.944 RESID 42 (R): HA 4.171 4.171 4.410 -0.239 RESID 42 (R): C 175.906 175.906 176.183 -0.277 RESID 42 (R): CA 56.644 56.644 56.731 -0.087 RESID 42 (R): CB 30.788 30.788 31.063 -0.275 RESID 42 (R): H 7.997 7.997 8.359 -0.362 RESID 43 (D): N 119.314 119.314 122.280 -2.966 RESID 43 (D): HA 4.503 4.503 4.589 -0.086 RESID 43 (D): C 175.599 175.599 175.489 0.110 RESID 43 (D): CA 54.368 54.368 54.449 -0.081 RESID 43 (D): CB 41.071 41.071 41.677 -0.606 RESID 43 (D): H 8.181 8.181 8.399 -0.218 RESID 44 (Y): N 120.178 120.178 124.108 -3.930 RESID 44 (Y): HA 4.324 4.324 4.476 -0.152 RESID 44 (Y): C 175.321 175.321 175.543 -0.222 RESID 44 (Y): CA 58.553 58.553 58.662 -0.109 RESID 44 (Y): CB 38.614 38.614 39.200 -0.586 RESID 44 (Y): H 7.806 7.806 8.492 -0.686 RESID 45 (K): N 123.353 123.353 126.813 -3.460 RESID 45 (K): CA 55.745 55.745 56.053 -0.308 RESID 45 (K): CB 33.789 33.789 32.899 0.890 RESID 45 (K): H 7.731 7.731 7.930 -0.199 RESID 47 (C): N 125.060 125.060 122.508 2.552 RESID 47 (C): H 8.811 8.811 8.729 0.082 RESID 48 (E): C 178.473 178.473 175.190 3.283 RESID 49 (S): N 120.359 120.359 114.904 5.455 RESID 49 (S): C 172.276 172.276 172.785 -0.509 RESID 49 (S): CA 61.125 61.125 58.014 3.111 RESID 49 (S): CB 63.224 63.224 64.989 -1.765 RESID 49 (S): H 8.737 8.737 8.479 0.258 RESID 50 (Y): N 110.556 110.556 123.155 -12.599 RESID 50 (Y): C 175.624 175.624 174.366 1.258 RESID 50 (Y): CA 59.205 59.205 58.622 0.583 RESID 50 (Y): CB 38.197 38.197 39.852 -1.655 RESID 50 (Y): H 6.326 6.326 7.928 -1.602 RESID 51 (H): N 119.871 119.871 119.147 0.724 RESID 51 (H): HA 3.757 3.757 3.779 -0.022 RESID 51 (H): C 176.588 176.588 173.904 2.684 RESID 51 (H): CA 59.323 59.323 57.181 2.142 RESID 51 (H): CB 27.514 27.514 29.271 -1.757 RESID 51 (H): H 5.890 5.890 7.862 -1.972 RESID 52 (K): N 122.505 122.505 118.452 4.053 RESID 52 (K): C 178.958 178.958 176.481 2.477 RESID 52 (K): CA 58.922 58.922 56.758 2.164 RESID 52 (K): CB 31.291 31.291 30.753 0.538 RESID 52 (K): H 7.660 7.660 8.112 -0.452 RESID 53 (C): N 117.268 117.268 119.760 -2.492 RESID 53 (C): C 179.241 179.241 175.803 3.438 RESID 53 (C): CA 64.802 64.802 58.739 6.063 RESID 53 (C): CB 30.906 30.906 28.019 2.887 RESID 53 (C): H 8.256 8.256 8.563 -0.307 RESID 54 (S): N 111.716 111.716 116.356 -4.640 RESID 54 (S): HA 3.839 3.839 4.232 -0.393 RESID 54 (S): C 175.922 175.922 174.591 1.331 RESID 54 (S): CA 60.263 60.263 60.670 -0.407 RESID 54 (S): CB 64.120 64.120 63.324 0.796 RESID 54 (S): H 7.671 7.671 8.643 -0.972 RESID 55 (D): N 119.056 119.056 119.627 -0.571 RESID 55 (D): HA 4.295 4.295 4.722 -0.427 RESID 55 (D): C 178.101 178.101 175.772 2.329 RESID 55 (D): CA 57.387 57.387 54.475 2.912 RESID 55 (D): CB 40.315 40.315 41.756 -1.441 RESID 55 (D): H 7.438 7.438 8.014 -0.576 RESID 56 (L): N 118.324 118.324 113.975 4.349 RESID 56 (L): HA 4.168 4.168 4.654 -0.485 RESID 56 (L): C 176.250 176.250 175.015 1.235 RESID 56 (L): CA 55.333 55.333 54.796 0.537 RESID 56 (L): CB 43.173 43.173 41.998 1.175 RESID 56 (L): H 7.565 7.565 7.738 -0.173 RESID 57 (C): N 124.095 124.095 122.081 2.014 RESID 57 (C): HA 4.255 4.255 4.497 -0.242 RESID 57 (C): C 177.371 177.371 175.983 1.388 RESID 57 (C): CA 59.255 59.255 59.377 -0.122 RESID 57 (C): CB 30.128 30.128 28.214 1.914 RESID 57 (C): H 7.265 7.265 7.894 -0.629 RESID 58 (Q): N 131.839 131.839 126.907 4.932 RESID 58 (Q): HA 3.923 3.923 4.046 -0.123 RESID 58 (Q): C 178.435 178.435 177.934 0.501 RESID 58 (Q): CA 59.288 59.288 58.966 0.322 RESID 58 (Q): CB 28.195 28.195 28.792 -0.597 RESID 58 (Q): H 9.451 9.451 8.891 0.560 RESID 59 (Y): N 124.026 124.026 118.725 5.301 RESID 59 (Y): HA 4.429 4.429 4.564 -0.135 RESID 59 (Y): C 178.722 178.722 177.372 1.350 RESID 59 (Y): CA 60.295 60.295 60.872 -0.577 RESID 59 (Y): CB 38.591 38.591 38.142 0.449 RESID 59 (Y): H 8.699 8.699 8.499 0.200 RESID 60 (C): N 122.268 122.268 117.493 4.775 RESID 60 (C): HA 4.317 4.317 4.549 -0.232 RESID 60 (C): C 176.011 176.011 176.714 -0.703 RESID 60 (C): CA 64.499 64.499 61.191 3.308 RESID 60 (C): CB 30.203 30.203 25.844 4.359 RESID 60 (C): H 8.432 8.432 7.999 0.433 RESID 61 (R): N 116.449 116.449 118.806 -2.357 RESID 61 (R): HA 3.895 3.895 3.967 -0.072 RESID 61 (R): C 176.965 176.965 177.716 -0.751 RESID 61 (R): CA 58.336 58.336 58.819 -0.483 RESID 61 (R): CB 29.771 29.771 30.049 -0.278 RESID 61 (R): H 7.265 7.265 7.535 -0.270 RESID 62 (Y): N 117.341 117.341 116.287 1.054 RESID 62 (Y): HA 4.469 4.469 4.484 -0.015 RESID 62 (Y): C 175.562 175.562 176.856 -1.294 RESID 62 (Y): CA 58.566 58.566 60.171 -1.605 RESID 62 (Y): CB 39.182 39.182 39.489 -0.307 RESID 62 (Y): H 7.259 7.259 7.602 -0.343 RESID 63 (Q): N 121.663 121.663 117.169 4.494 RESID 63 (Q): HA 4.210 4.210 4.525 -0.315 RESID 63 (Q): C 173.076 173.076 175.047 -1.971 RESID 63 (Q): CA 54.492 54.492 54.675 -0.183 RESID 63 (Q): CB 29.401 29.401 31.889 -2.488 RESID 63 (Q): H 7.856 7.856 7.783 0.073 RESID 64 (K): N 127.668 127.668 124.920 2.748 RESID 64 (K): HA 4.301 4.301 4.111 0.190 RESID 64 (K): C 177.301 177.301 176.146 1.155 RESID 64 (K): CA 58.182 58.182 57.141 1.041 RESID 64 (K): CB 32.514 32.514 32.306 0.208 RESID 64 (K): H 8.204 8.204 8.524 -0.320 RESID 65 (D): N 131.040 131.040 124.336 6.704 RESID 65 (D): C 174.529 174.529 177.066 -2.537 RESID 65 (D): CA 53.232 53.232 53.776 -0.544 RESID 65 (D): CB 41.222 41.222 40.557 0.665 RESID 65 (D): H 8.677 8.677 8.421 0.256 RESID 66 (L): N 125.688 125.688 121.389 4.299 RESID 66 (L): HA 4.088 4.088 4.053 0.035 RESID 66 (L): C 178.676 178.676 178.113 0.563 RESID 66 (L): CA 57.836 57.836 56.119 1.717 RESID 66 (L): CB 43.196 43.196 41.611 1.585 RESID 66 (L): H 8.733 8.733 7.900 0.833 RESID 67 (A): N 119.916 119.916 122.197 -2.281 RESID 67 (A): C 180.513 180.513 178.508 2.005 RESID 67 (A): CA 55.151 55.151 54.327 0.824 RESID 67 (A): CB 18.118 18.118 18.710 -0.592 RESID 67 (A): H 8.076 8.076 8.035 0.041 RESID 68 (I): N 119.735 119.735 115.175 4.560 RESID 68 (I): HA 3.659 3.659 3.653 0.006 RESID 68 (I): C 177.647 177.647 177.226 0.421 RESID 68 (I): CA 63.267 63.267 64.394 -1.127 RESID 68 (I): CB 37.338 37.338 37.457 -0.119 RESID 68 (I): H 7.342 7.342 7.272 0.070 RESID 69 (H): N 119.542 119.542 120.614 -1.072 RESID 69 (H): HA 4.303 4.303 4.163 0.140 RESID 69 (H): CA 59.224 59.224 58.579 0.645 RESID 69 (H): CB 28.569 28.569 30.072 -1.503 RESID 69 (H): H 6.608 6.608 8.259 -1.651 RESID 84 (G): C 174.391 174.391 174.447 -0.056 RESID 84 (G): CA 45.472 45.472 45.801 -0.329 RESID 85 (T): N 112.734 112.734 112.865 -0.131 RESID 85 (T): C 175.056 175.056 176.083 -1.027 RESID 85 (T): CA 61.980 61.980 61.009 0.971 RESID 85 (T): CB 69.868 69.868 69.939 -0.071 RESID 85 (T): H 8.012 8.012 7.519 0.493 RESID 86 (G): N 111.173 111.173 109.346 1.827 RESID 86 (G): C 172.909 172.909 173.903 -0.994 RESID 86 (G): CA 45.268 45.268 46.018 -0.750 RESID 86 (G): H 8.276 8.276 8.828 -0.552 N HA C CA CB H RESID 5 (V): 3.545 -0.164 ----- 1.117 0.196 0.082 RESID 6 (P): ----- -0.028 -0.521 -1.218 -0.169 ----- RESID 7 (Y): 1.064 0.003 ----- -0.119 0.379 0.005 RESID 8 (P): ----- -0.127 0.077 0.368 -0.628 ----- RESID 9 (D): 3.179 -0.260 ----- -0.783 0.762 -0.283 RESID 10 (P): ----- -0.036 -0.157 -0.885 0.353 ----- RESID 11 (L): 4.253 0.045 0.701 -0.435 0.019 0.688 RESID 12 (E): 6.637 0.356 ----- -1.103 2.432 -0.026 RESID 13 (P): ----- -0.126 -0.248 0.483 -0.282 ----- RESID 14 (R): -1.660 -0.015 ----- -0.983 0.389 -0.198 RESID 15 (G): 3.046 ----- 0.692 0.649 ----- 0.595 RESID 16 (G): 1.165 ----- -1.155 -0.626 ----- -0.214 RESID 17 (K): -4.927 0.111 -2.293 -5.391 2.454 -1.546 RESID 18 (H): 2.688 ----- -0.272 -0.780 0.189 ----- RESID 19 (I): 6.926 0.279 0.739 -0.682 2.805 0.550 RESID 20 (C): -0.571 0.486 -1.202 -2.094 4.624 -0.598 RESID 21 (A): 4.077 -0.076 0.109 0.166 1.025 -0.235 RESID 22 (I): -0.337 -0.163 -0.562 0.175 -1.450 0.535 RESID 23 (C): -1.385 ----- 0.121 0.392 1.666 -1.206 RESID 24 (G): 0.678 ----- -0.395 0.524 ----- -0.580 RESID 25 (N): 1.192 -0.117 0.123 -1.699 0.424 -0.321 RESID 26 (N): 0.281 -0.273 0.674 0.487 -1.093 0.692 RESID 27 (A): 3.393 ----- -0.749 -0.987 0.251 0.116 RESID 28 (E): -5.055 0.071 0.450 -0.206 1.323 -0.219 RESID 29 (D): -3.488 -0.032 -0.614 1.434 0.961 -0.924 RESID 30 (Y): -0.448 ----- ----- -0.300 2.580 -1.068 RESID 31 (K): ----- ----- 1.256 ----- ----- ----- RESID 32 (H): -4.579 -0.948 -2.476 -3.544 1.348 -0.848 RESID 33 (T): -2.369 0.133 -0.196 -2.896 0.427 -0.209 RESID 34 (D): 0.119 0.037 -2.202 -2.576 -0.310 -0.016 RESID 35 (M): 3.261 0.014 -1.612 -1.116 0.603 -0.446 RESID 36 (D): 4.475 -0.212 0.921 0.083 -0.346 0.408 RESID 37 (L): 1.598 -0.211 -1.001 0.394 -0.642 -0.084 RESID 38 (T): -2.910 -0.007 -0.421 -1.422 1.036 -0.351 RESID 39 (Y): -1.209 ----- -0.867 -2.648 -0.155 -0.110 RESID 40 (T): 3.801 ----- -0.464 -2.115 0.882 0.052 RESID 41 (D): 1.256 -0.238 1.653 0.543 -1.556 0.561 RESID 42 (R): -3.944 -0.239 -0.277 -0.087 -0.275 -0.362 RESID 43 (D): -2.966 -0.086 0.110 -0.081 -0.606 -0.218 RESID 44 (Y): -3.930 -0.152 -0.222 -0.109 -0.586 -0.686 RESID 45 (K): -3.460 ----- ----- -0.308 0.890 -0.199 RESID 47 (C): 2.552 ----- ----- ----- ----- 0.082 RESID 48 (E): ----- ----- 3.283 ----- ----- ----- RESID 49 (S): 5.455 ----- -0.509 3.111 -1.765 0.258 RESID 50 (Y): -12.599 ----- 1.258 0.583 -1.655 -1.602 RESID 51 (H): 0.724 -0.022 2.684 2.142 -1.757 -1.972 RESID 52 (K): 4.053 ----- 2.477 2.164 0.538 -0.452 RESID 53 (C): -2.492 ----- 3.438 6.063 2.887 -0.307 RESID 54 (S): -4.640 -0.393 1.331 -0.407 0.796 -0.972 RESID 55 (D): -0.571 -0.427 2.329 2.912 -1.441 -0.576 RESID 56 (L): 4.349 -0.485 1.235 0.537 1.175 -0.173 RESID 57 (C): 2.014 -0.242 1.388 -0.122 1.914 -0.629 RESID 58 (Q): 4.932 -0.123 0.501 0.322 -0.597 0.560 RESID 59 (Y): 5.301 -0.135 1.350 -0.577 0.449 0.200 RESID 60 (C): 4.775 -0.232 -0.703 3.308 4.359 0.433 RESID 61 (R): -2.357 -0.072 -0.751 -0.483 -0.278 -0.270 RESID 62 (Y): 1.054 -0.015 -1.294 -1.605 -0.307 -0.343 RESID 63 (Q): 4.494 -0.315 -1.971 -0.183 -2.488 0.073 RESID 64 (K): 2.748 0.190 1.155 1.041 0.208 -0.320 RESID 65 (D): 6.704 ----- -2.537 -0.544 0.665 0.256 RESID 66 (L): 4.299 0.035 0.563 1.717 1.585 0.833 RESID 67 (A): -2.281 ----- 2.005 0.824 -0.592 0.041 RESID 68 (I): 4.560 0.006 0.421 -1.127 -0.119 0.070 RESID 69 (H): -1.072 0.140 ----- 0.645 -1.503 -1.651 RESID 84 (G): ----- ----- -0.056 -0.329 ----- ----- RESID 85 (T): -0.131 ----- -1.027 0.971 -0.071 0.493 RESID 86 (G): 1.827 ----- -0.994 -0.750 ----- -0.552 DATA CS_STAT_INFO N RMS: 3.771 ppm Count: 60 Average Difference: -0.785 +/- 3.720 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 56 Average Difference: 0.097 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 1.332 ppm Count: 59 Average Difference: -0.089 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.662 ppm Count: 65 Average Difference: 0.126 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 60 Average Difference: -0.363 +/- 1.410 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 59 Average Difference: 0.223 +/- 0.610 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.617 -0.226 RESID 4 (P): C 176.097 176.097 176.132 -0.035 RESID 4 (P): CA 62.965 62.965 63.362 -0.397 RESID 4 (P): CB 31.902 31.902 32.649 -0.747 RESID 5 (V): N 121.993 121.993 122.377 -0.384 RESID 5 (V): HA 4.341 4.341 4.270 0.071 RESID 5 (V): CA 59.763 59.763 60.991 -1.228 RESID 5 (V): CB 32.567 32.567 31.602 0.965 RESID 5 (V): H 8.149 8.149 8.599 -0.450 RESID 6 (P): HA 4.256 4.256 4.605 -0.349 RESID 6 (P): C 176.167 176.167 175.308 0.859 RESID 6 (P): CA 63.138 63.138 62.680 0.458 RESID 6 (P): CB 31.877 31.877 32.940 -1.063 RESID 7 (Y): N 121.107 121.107 119.186 1.921 RESID 7 (Y): HA 4.443 4.443 4.730 -0.287 RESID 7 (Y): CA 55.602 55.602 56.331 -0.729 RESID 7 (Y): CB 38.212 38.212 38.497 -0.285 RESID 7 (Y): H 7.945 7.945 8.611 -0.666 RESID 8 (P): HA 4.288 4.288 4.835 -0.546 RESID 8 (P): C 176.122 176.122 175.105 1.017 RESID 8 (P): CA 62.983 62.983 62.625 0.358 RESID 8 (P): CB 31.913 31.913 33.871 -1.958 RESID 9 (D): N 122.332 122.332 118.592 3.740 RESID 9 (D): HA 4.466 4.466 4.630 -0.164 RESID 9 (D): CA 52.317 52.317 52.809 -0.492 RESID 9 (D): CB 41.371 41.371 41.472 -0.101 RESID 9 (D): H 8.204 8.204 8.305 -0.101 RESID 10 (P): HA 4.309 4.309 4.294 0.015 RESID 10 (P): C 177.003 177.003 177.520 -0.517 RESID 10 (P): CA 63.635 63.635 64.299 -0.664 RESID 10 (P): CB 32.207 32.207 31.867 0.340 RESID 11 (L): N 120.566 120.566 115.478 5.088 RESID 11 (L): HA 4.221 4.221 4.145 0.076 RESID 11 (L): C 177.277 177.277 176.749 0.528 RESID 11 (L): CA 54.938 54.938 55.482 -0.544 RESID 11 (L): CB 41.908 41.908 42.188 -0.280 RESID 11 (L): H 8.295 8.295 7.528 0.767 RESID 12 (E): N 122.415 122.415 115.676 6.739 RESID 12 (E): HA 4.384 4.384 4.083 0.301 RESID 12 (E): CA 54.384 54.384 56.198 -1.814 RESID 12 (E): CB 29.988 29.988 27.852 2.136 RESID 12 (E): H 7.857 7.857 7.620 0.237 RESID 13 (P): HA 4.249 4.249 4.216 0.033 RESID 13 (P): C 177.132 177.132 177.596 -0.464 RESID 13 (P): CA 63.458 63.458 65.097 -1.639 RESID 13 (P): CB 31.862 31.862 31.814 0.049 RESID 14 (R): N 121.214 121.214 116.780 4.434 RESID 14 (R): HA 4.159 4.159 4.224 -0.065 RESID 14 (R): CA 56.162 56.162 56.960 -0.798 RESID 14 (R): CB 30.632 30.632 30.194 0.438 RESID 14 (R): H 8.337 8.337 8.158 0.179 RESID 15 (G): N 109.686 109.686 105.981 3.705 RESID 15 (G): C 174.130 174.130 173.686 0.444 RESID 15 (G): CA 45.312 45.312 44.922 0.390 RESID 15 (G): H 8.280 8.280 7.428 0.852 RESID 16 (G): N 108.011 108.011 109.788 -1.777 RESID 16 (G): C 172.056 172.056 173.697 -1.641 RESID 16 (G): CA 44.895 44.895 44.840 0.055 RESID 16 (G): H 7.764 7.764 7.951 -0.187 RESID 17 (K): N 117.049 117.049 120.816 -3.767 RESID 17 (K): HA 4.135 4.135 4.150 -0.015 RESID 17 (K): C 175.259 175.259 177.667 -2.408 RESID 17 (K): CA 53.914 53.914 58.093 -4.179 RESID 17 (K): CB 35.219 35.219 32.481 2.738 RESID 17 (K): H 7.347 7.347 8.681 -1.333 RESID 18 (H): N 120.426 120.426 116.835 3.591 RESID 18 (H): C 175.419 175.419 175.107 0.312 RESID 18 (H): CA 57.086 57.086 58.330 -1.244 RESID 18 (H): CB 30.492 30.492 30.226 0.266 RESID 19 (I): N 126.193 126.193 115.914 10.279 RESID 19 (I): HA 4.454 4.454 4.508 -0.054 RESID 19 (I): C 175.138 175.138 174.818 0.320 RESID 19 (I): CA 59.189 59.189 59.504 -0.315 RESID 19 (I): CB 41.816 41.816 39.489 2.327 RESID 19 (I): H 8.180 8.180 7.656 0.524 RESID 20 (C): N 127.805 127.805 126.442 1.363 RESID 20 (C): HA 4.915 4.915 4.554 0.361 RESID 20 (C): C 174.996 174.996 175.659 -0.663 RESID 20 (C): CA 57.370 57.370 58.622 -1.252 RESID 20 (C): CB 32.008 32.008 29.158 2.850 RESID 20 (C): H 8.382 8.382 9.097 -0.715 RESID 21 (A): N 135.406 135.406 129.427 5.979 RESID 21 (A): HA 4.162 4.162 4.261 -0.099 RESID 21 (A): C 177.885 177.885 177.605 0.280 RESID 21 (A): CA 54.492 54.492 54.383 0.109 RESID 21 (A): CB 19.625 19.625 18.902 0.723 RESID 21 (A): H 8.742 8.742 8.810 -0.068 RESID 22 (I): N 119.063 119.063 116.299 2.764 RESID 22 (I): HA 3.861 3.861 4.217 -0.356 RESID 22 (I): C 176.914 176.914 176.949 -0.035 RESID 22 (I): CA 63.218 63.218 62.566 0.652 RESID 22 (I): CB 37.371 37.371 39.102 -1.731 RESID 22 (I): H 8.150 8.150 7.415 0.735 RESID 23 (C): N 114.362 114.362 118.837 -4.475 RESID 23 (C): C 176.216 176.216 176.240 -0.024 RESID 23 (C): CA 57.878 57.878 59.800 -1.921 RESID 23 (C): CB 30.456 30.456 27.816 2.640 RESID 23 (C): H 7.238 7.238 8.091 -0.853 RESID 24 (G): N 111.898 111.898 107.370 4.528 RESID 24 (G): C 173.367 173.367 174.062 -0.695 RESID 24 (G): CA 46.222 46.222 46.444 -0.222 RESID 24 (G): H 7.566 7.566 8.621 -1.055 RESID 25 (N): N 117.684 117.684 116.230 1.454 RESID 25 (N): HA 4.763 4.763 5.083 -0.320 RESID 25 (N): C 174.631 174.631 174.402 0.229 RESID 25 (N): CA 51.901 51.901 53.256 -1.355 RESID 25 (N): CB 40.666 40.666 39.925 0.742 RESID 25 (N): H 7.781 7.781 8.565 -0.784 RESID 26 (N): N 118.294 118.294 117.750 0.544 RESID 26 (N): HA 4.570 4.570 4.774 -0.204 RESID 26 (N): C 175.502 175.502 175.161 0.341 RESID 26 (N): CA 53.980 53.980 54.360 -0.380 RESID 26 (N): CB 38.066 38.066 38.961 -0.895 RESID 26 (N): H 8.562 8.562 8.486 0.076 RESID 27 (A): N 126.538 126.538 122.264 4.274 RESID 27 (A): C 177.920 177.920 175.363 2.557 RESID 27 (A): CA 53.567 53.567 52.356 1.211 RESID 27 (A): CB 18.852 18.852 17.015 1.837 RESID 27 (A): H 8.217 8.217 8.266 -0.049 RESID 28 (E): N 112.911 112.911 120.610 -7.699 RESID 28 (E): HA 4.099 4.099 4.160 -0.061 RESID 28 (E): C 177.423 177.423 175.402 2.021 RESID 28 (E): CA 57.783 57.783 57.097 0.686 RESID 28 (E): CB 30.926 30.926 30.653 0.273 RESID 28 (E): H 8.608 8.608 8.196 0.412 RESID 29 (D): N 116.209 116.209 119.560 -3.351 RESID 29 (D): HA 4.434 4.434 4.242 0.192 RESID 29 (D): C 174.486 174.486 175.458 -0.972 RESID 29 (D): CA 55.349 55.349 54.640 0.709 RESID 29 (D): CB 42.596 42.596 40.164 2.432 RESID 29 (D): H 7.272 7.272 8.474 -1.202 RESID 30 (Y): N 116.344 116.344 119.514 -3.170 RESID 30 (Y): CA 57.018 57.018 56.893 0.125 RESID 30 (Y): CB 43.459 43.459 41.363 2.096 RESID 30 (Y): H 7.281 7.281 7.692 -0.411 RESID 31 (K): C 177.018 177.018 175.899 1.119 RESID 32 (H): N 116.170 116.170 117.540 -1.370 RESID 32 (H): HA 3.802 3.802 4.601 -0.799 RESID 32 (H): C 173.979 173.979 177.150 -3.171 RESID 32 (H): CA 55.136 55.136 59.214 -4.078 RESID 32 (H): CB 33.128 33.128 30.576 2.552 RESID 32 (H): H 7.691 7.691 8.679 -0.988 RESID 33 (T): N 108.605 108.605 110.741 -2.136 RESID 33 (T): HA 4.424 4.424 4.235 0.189 RESID 33 (T): C 175.107 175.107 174.833 0.274 RESID 33 (T): CA 60.218 60.218 62.888 -2.670 RESID 33 (T): CB 69.476 69.476 68.934 0.542 RESID 33 (T): H 8.051 8.051 7.995 0.056 RESID 34 (D): N 121.404 121.404 120.031 1.373 RESID 34 (D): HA 4.590 4.590 4.484 0.106 RESID 34 (D): C 175.334 175.334 177.070 -1.736 RESID 34 (D): CA 53.564 53.564 56.400 -2.836 RESID 34 (D): CB 40.420 40.420 40.578 -0.158 RESID 34 (D): H 7.973 7.973 8.440 -0.467 RESID 35 (M): N 119.898 119.898 116.808 3.090 RESID 35 (M): HA 4.398 4.398 4.243 0.155 RESID 35 (M): C 174.846 174.846 176.502 -1.656 RESID 35 (M): CA 55.631 55.631 57.809 -2.178 RESID 35 (M): CB 33.382 33.382 33.294 0.088 RESID 35 (M): H 7.585 7.585 7.372 0.213 RESID 36 (D): N 123.631 123.631 118.486 5.145 RESID 36 (D): HA 4.486 4.486 4.684 -0.198 RESID 36 (D): C 176.456 176.456 175.702 0.754 RESID 36 (D): CA 54.279 54.279 54.131 0.148 RESID 36 (D): CB 41.156 41.156 41.797 -0.641 RESID 36 (D): H 8.360 8.360 8.207 0.153 RESID 37 (L): N 123.812 123.812 120.525 3.287 RESID 37 (L): HA 4.303 4.303 4.427 -0.124 RESID 37 (L): C 177.554 177.554 177.031 0.523 RESID 37 (L): CA 55.317 55.317 54.541 0.776 RESID 37 (L): CB 41.945 41.945 41.142 0.803 RESID 37 (L): H 8.224 8.224 8.344 -0.120 RESID 38 (T): N 113.723 113.723 112.926 0.797 RESID 38 (T): HA 4.153 4.153 4.150 0.003 RESID 38 (T): C 174.786 174.786 174.043 0.743 RESID 38 (T): CA 62.673 62.673 61.371 1.302 RESID 38 (T): CB 69.792 69.792 69.840 -0.048 RESID 38 (T): H 8.321 8.321 7.287 1.034 RESID 39 (Y): N 121.098 121.098 121.664 -0.566 RESID 39 (Y): C 175.992 175.992 177.319 -1.327 RESID 39 (Y): CA 58.083 58.083 58.474 -0.391 RESID 39 (Y): CB 38.309 38.309 38.872 -0.563 RESID 39 (Y): H 7.920 7.920 8.428 -0.508 RESID 40 (T): N 113.380 113.380 118.061 -4.681 RESID 40 (T): C 174.356 174.356 174.641 -0.285 RESID 40 (T): CA 61.801 61.801 64.697 -2.896 RESID 40 (T): CB 69.965 69.965 69.249 0.716 RESID 40 (T): H 7.885 7.885 8.927 -1.042 RESID 41 (D): N 121.537 121.537 120.280 1.257 RESID 41 (D): HA 4.468 4.468 4.708 -0.240 RESID 41 (D): C 176.338 176.338 176.378 -0.040 RESID 41 (D): CA 54.674 54.674 53.608 1.066 RESID 41 (D): CB 40.996 40.996 41.304 -0.308 RESID 41 (D): H 8.184 8.184 8.366 -0.182 RESID 42 (R): N 119.745 119.745 124.561 -4.816 RESID 42 (R): HA 4.171 4.171 4.011 0.160 RESID 42 (R): C 175.906 175.906 176.680 -0.774 RESID 42 (R): CA 56.644 56.644 57.554 -0.910 RESID 42 (R): CB 30.788 30.788 30.453 0.335 RESID 42 (R): H 7.997 7.997 8.381 -0.384 RESID 43 (D): N 119.314 119.314 118.667 0.647 RESID 43 (D): HA 4.503 4.503 4.485 0.018 RESID 43 (D): C 175.599 175.599 176.602 -1.003 RESID 43 (D): CA 54.368 54.368 54.306 0.062 RESID 43 (D): CB 41.071 41.071 41.672 -0.601 RESID 43 (D): H 8.181 8.181 7.840 0.341 RESID 44 (Y): N 120.178 120.178 124.033 -3.855 RESID 44 (Y): HA 4.324 4.324 4.174 0.150 RESID 44 (Y): C 175.321 175.321 176.664 -1.343 RESID 44 (Y): CA 58.553 58.553 60.350 -1.797 RESID 44 (Y): CB 38.614 38.614 38.617 -0.003 RESID 44 (Y): H 7.806 7.806 8.453 -0.647 RESID 45 (K): N 123.353 123.353 119.641 3.712 RESID 45 (K): CA 55.745 55.745 56.176 -0.431 RESID 45 (K): CB 33.789 33.789 32.790 0.999 RESID 45 (K): H 7.731 7.731 7.921 -0.190 RESID 47 (C): N 125.060 125.060 124.191 0.869 RESID 47 (C): H 8.811 8.811 8.207 0.604 RESID 48 (E): C 178.473 178.473 176.018 2.455 RESID 49 (S): N 120.359 120.359 120.029 0.330 RESID 49 (S): C 172.276 172.276 173.866 -1.590 RESID 49 (S): CA 61.125 61.125 59.396 1.729 RESID 49 (S): CB 63.224 63.224 63.837 -0.613 RESID 49 (S): H 8.737 8.737 8.590 0.147 RESID 50 (Y): N 110.556 110.556 120.501 -9.945 RESID 50 (Y): C 175.624 175.624 176.887 -1.263 RESID 50 (Y): CA 59.205 59.205 58.539 0.666 RESID 50 (Y): CB 38.197 38.197 39.553 -1.356 RESID 50 (Y): H 6.326 6.326 8.098 -1.772 RESID 51 (H): N 119.871 119.871 122.728 -2.857 RESID 51 (H): HA 3.757 3.757 4.381 -0.624 RESID 51 (H): C 176.588 176.588 175.829 0.759 RESID 51 (H): CA 59.323 59.323 57.925 1.398 RESID 51 (H): CB 27.514 27.514 29.974 -2.460 RESID 51 (H): H 5.890 5.890 8.898 -3.008 RESID 52 (K): N 122.505 122.505 118.821 3.684 RESID 52 (K): C 178.958 178.958 176.920 2.038 RESID 52 (K): CA 58.922 58.922 57.850 1.072 RESID 52 (K): CB 31.291 31.291 32.232 -0.941 RESID 52 (K): H 7.660 7.660 8.355 -0.695 RESID 53 (C): N 117.268 117.268 118.595 -1.327 RESID 53 (C): C 179.241 179.241 174.425 4.816 RESID 53 (C): CA 64.802 64.802 60.242 4.560 RESID 53 (C): CB 30.906 30.906 28.229 2.677 RESID 53 (C): H 8.256 8.256 7.810 0.446 RESID 54 (S): N 111.716 111.716 120.922 -9.206 RESID 54 (S): HA 3.839 3.839 4.551 -0.712 RESID 54 (S): C 175.922 175.922 173.540 2.382 RESID 54 (S): CA 60.263 60.263 58.162 2.101 RESID 54 (S): CB 64.120 64.120 63.217 0.904 RESID 54 (S): H 7.671 7.671 8.684 -1.013 RESID 55 (D): N 119.056 119.056 121.083 -2.027 RESID 55 (D): HA 4.295 4.295 4.618 -0.323 RESID 55 (D): C 178.101 178.101 175.407 2.694 RESID 55 (D): CA 57.387 57.387 53.859 3.528 RESID 55 (D): CB 40.315 40.315 41.760 -1.444 RESID 55 (D): H 7.438 7.438 8.119 -0.681 RESID 56 (L): N 118.324 118.324 116.106 2.218 RESID 56 (L): HA 4.168 4.168 3.825 0.343 RESID 56 (L): C 176.250 176.250 175.381 0.869 RESID 56 (L): CA 55.333 55.333 55.468 -0.135 RESID 56 (L): CB 43.173 43.173 39.450 3.723 RESID 56 (L): H 7.565 7.565 8.086 -0.521 RESID 57 (C): N 124.095 124.095 119.623 4.472 RESID 57 (C): HA 4.255 4.255 4.637 -0.382 RESID 57 (C): C 177.371 177.371 175.685 1.686 RESID 57 (C): CA 59.255 59.255 58.062 1.193 RESID 57 (C): CB 30.128 30.128 27.055 3.073 RESID 57 (C): H 7.265 7.265 7.773 -0.508 RESID 58 (Q): N 131.839 131.839 127.724 4.115 RESID 58 (Q): HA 3.923 3.923 4.080 -0.157 RESID 58 (Q): C 178.435 178.435 177.521 0.914 RESID 58 (Q): CA 59.288 59.288 58.487 0.801 RESID 58 (Q): CB 28.195 28.195 28.506 -0.311 RESID 58 (Q): H 9.451 9.451 9.072 0.379 RESID 59 (Y): N 124.026 124.026 120.653 3.373 RESID 59 (Y): HA 4.429 4.429 4.549 -0.120 RESID 59 (Y): C 178.722 178.722 176.981 1.741 RESID 59 (Y): CA 60.295 60.295 61.144 -0.849 RESID 59 (Y): CB 38.591 38.591 38.706 -0.115 RESID 59 (Y): H 8.699 8.699 8.186 0.513 RESID 60 (C): N 122.268 122.268 117.406 4.862 RESID 60 (C): HA 4.317 4.317 4.680 -0.363 RESID 60 (C): C 176.011 176.011 176.953 -0.942 RESID 60 (C): CA 64.499 64.499 61.078 3.421 RESID 60 (C): CB 30.203 30.203 25.835 4.368 RESID 60 (C): H 8.432 8.432 7.949 0.483 RESID 61 (R): N 116.449 116.449 119.327 -2.878 RESID 61 (R): HA 3.895 3.895 3.834 0.061 RESID 61 (R): C 176.965 176.965 177.105 -0.140 RESID 61 (R): CA 58.336 58.336 58.828 -0.492 RESID 61 (R): CB 29.771 29.771 29.857 -0.086 RESID 61 (R): H 7.265 7.265 7.598 -0.333 RESID 62 (Y): N 117.341 117.341 115.028 2.313 RESID 62 (Y): HA 4.469 4.469 4.286 0.183 RESID 62 (Y): C 175.562 175.562 176.948 -1.386 RESID 62 (Y): CA 58.566 58.566 59.645 -1.079 RESID 62 (Y): CB 39.182 39.182 39.658 -0.476 RESID 62 (Y): H 7.259 7.259 7.524 -0.265 RESID 63 (Q): N 121.663 121.663 117.678 3.985 RESID 63 (Q): HA 4.210 4.210 4.569 -0.359 RESID 63 (Q): C 173.076 173.076 175.001 -1.925 RESID 63 (Q): CA 54.492 54.492 54.778 -0.286 RESID 63 (Q): CB 29.401 29.401 31.556 -2.155 RESID 63 (Q): H 7.856 7.856 7.896 -0.040 RESID 64 (K): N 127.668 127.668 125.698 1.970 RESID 64 (K): HA 4.301 4.301 4.122 0.179 RESID 64 (K): C 177.301 177.301 176.067 1.234 RESID 64 (K): CA 58.182 58.182 57.378 0.804 RESID 64 (K): CB 32.514 32.514 32.522 -0.008 RESID 64 (K): H 8.204 8.204 8.682 -0.478 RESID 65 (D): N 131.040 131.040 123.849 7.191 RESID 65 (D): C 174.529 174.529 176.699 -2.170 RESID 65 (D): CA 53.232 53.232 53.889 -0.657 RESID 65 (D): CB 41.222 41.222 40.784 0.438 RESID 65 (D): H 8.677 8.677 8.410 0.267 RESID 66 (L): N 125.688 125.688 121.187 4.501 RESID 66 (L): HA 4.088 4.088 4.081 0.007 RESID 66 (L): C 178.676 178.676 177.968 0.708 RESID 66 (L): CA 57.836 57.836 55.801 2.035 RESID 66 (L): CB 43.196 43.196 41.725 1.471 RESID 66 (L): H 8.733 8.733 7.997 0.736 RESID 67 (A): N 119.916 119.916 122.213 -2.297 RESID 67 (A): C 180.513 180.513 178.393 2.120 RESID 67 (A): CA 55.151 55.151 54.374 0.777 RESID 67 (A): CB 18.118 18.118 18.510 -0.392 RESID 67 (A): H 8.076 8.076 7.940 0.136 RESID 68 (I): N 119.735 119.735 114.776 4.959 RESID 68 (I): HA 3.659 3.659 3.676 -0.017 RESID 68 (I): C 177.647 177.647 177.715 -0.068 RESID 68 (I): CA 63.267 63.267 63.828 -0.561 RESID 68 (I): CB 37.338 37.338 37.432 -0.094 RESID 68 (I): H 7.342 7.342 7.286 0.056 RESID 69 (H): N 119.542 119.542 119.634 -0.092 RESID 69 (H): HA 4.303 4.303 4.216 0.087 RESID 69 (H): CA 59.224 59.224 58.774 0.450 RESID 69 (H): CB 28.569 28.569 30.933 -2.364 RESID 69 (H): H 6.608 6.608 8.014 -1.406 RESID 84 (G): C 174.391 174.391 175.186 -0.795 RESID 84 (G): CA 45.472 45.472 44.652 0.820 RESID 85 (T): N 112.734 112.734 111.709 1.025 RESID 85 (T): C 175.056 175.056 175.360 -0.304 RESID 85 (T): CA 61.980 61.980 63.599 -1.619 RESID 85 (T): CB 69.868 69.868 69.100 0.768 RESID 85 (T): H 8.012 8.012 8.254 -0.242 RESID 86 (G): N 111.173 111.173 107.720 3.453 RESID 86 (G): C 172.909 172.909 173.012 -0.103 RESID 86 (G): CA 45.268 45.268 44.508 0.760 RESID 86 (G): H 8.276 8.276 7.355 0.921 N HA C CA CB H RESID 5 (V): -0.384 0.071 ----- -1.228 0.965 -0.450 RESID 6 (P): ----- -0.349 0.859 0.458 -1.063 ----- RESID 7 (Y): 1.921 -0.287 ----- -0.729 -0.285 -0.666 RESID 8 (P): ----- -0.546 1.017 0.358 -1.958 ----- RESID 9 (D): 3.740 -0.164 ----- -0.492 -0.101 -0.101 RESID 10 (P): ----- 0.015 -0.517 -0.664 0.340 ----- RESID 11 (L): 5.088 0.076 0.528 -0.544 -0.280 0.767 RESID 12 (E): 6.739 0.301 ----- -1.814 2.136 0.237 RESID 13 (P): ----- 0.033 -0.464 -1.639 0.049 ----- RESID 14 (R): 4.434 -0.065 ----- -0.798 0.438 0.179 RESID 15 (G): 3.705 ----- 0.444 0.390 ----- 0.852 RESID 16 (G): -1.777 ----- -1.641 0.055 ----- -0.187 RESID 17 (K): -3.767 -0.015 -2.408 -4.179 2.738 -1.333 RESID 18 (H): 3.591 ----- 0.312 -1.244 0.266 ----- RESID 19 (I): 10.279 -0.054 0.320 -0.315 2.327 0.524 RESID 20 (C): 1.363 0.361 -0.663 -1.252 2.850 -0.715 RESID 21 (A): 5.979 -0.099 0.280 0.109 0.723 -0.068 RESID 22 (I): 2.764 -0.356 -0.035 0.652 -1.731 0.735 RESID 23 (C): -4.475 ----- -0.024 -1.921 2.640 -0.853 RESID 24 (G): 4.528 ----- -0.695 -0.222 ----- -1.055 RESID 25 (N): 1.454 -0.320 0.229 -1.355 0.742 -0.784 RESID 26 (N): 0.544 -0.204 0.341 -0.380 -0.895 0.076 RESID 27 (A): 4.274 ----- 2.557 1.211 1.837 -0.049 RESID 28 (E): -7.699 -0.061 2.021 0.686 0.273 0.412 RESID 29 (D): -3.351 0.192 -0.972 0.709 2.432 -1.202 RESID 30 (Y): -3.170 ----- ----- 0.125 2.096 -0.411 RESID 31 (K): ----- ----- 1.119 ----- ----- ----- RESID 32 (H): -1.370 -0.799 -3.171 -4.078 2.552 -0.988 RESID 33 (T): -2.136 0.189 0.274 -2.670 0.542 0.056 RESID 34 (D): 1.373 0.106 -1.736 -2.836 -0.158 -0.467 RESID 35 (M): 3.090 0.155 -1.656 -2.178 0.088 0.213 RESID 36 (D): 5.145 -0.198 0.754 0.148 -0.641 0.153 RESID 37 (L): 3.287 -0.124 0.523 0.776 0.803 -0.120 RESID 38 (T): 0.797 0.003 0.743 1.302 -0.048 1.034 RESID 39 (Y): -0.566 ----- -1.327 -0.391 -0.563 -0.508 RESID 40 (T): -4.681 ----- -0.285 -2.896 0.716 -1.042 RESID 41 (D): 1.257 -0.240 -0.040 1.066 -0.308 -0.182 RESID 42 (R): -4.816 0.160 -0.774 -0.910 0.335 -0.384 RESID 43 (D): 0.647 0.018 -1.003 0.062 -0.601 0.341 RESID 44 (Y): -3.855 0.150 -1.343 -1.797 -0.003 -0.647 RESID 45 (K): 3.712 ----- ----- -0.431 0.999 -0.190 RESID 47 (C): 0.869 ----- ----- ----- ----- 0.604 RESID 48 (E): ----- ----- 2.455 ----- ----- ----- RESID 49 (S): 0.330 ----- -1.590 1.729 -0.613 0.147 RESID 50 (Y): -9.945 ----- -1.263 0.666 -1.356 -1.772 RESID 51 (H): -2.857 -0.624 0.759 1.398 -2.460 -3.008 RESID 52 (K): 3.684 ----- 2.038 1.072 -0.941 -0.695 RESID 53 (C): -1.327 ----- 4.816 4.560 2.677 0.446 RESID 54 (S): -9.206 -0.712 2.382 2.101 0.904 -1.013 RESID 55 (D): -2.027 -0.323 2.694 3.528 -1.444 -0.681 RESID 56 (L): 2.218 0.343 0.869 -0.135 3.723 -0.521 RESID 57 (C): 4.472 -0.382 1.686 1.193 3.073 -0.508 RESID 58 (Q): 4.115 -0.157 0.914 0.801 -0.311 0.379 RESID 59 (Y): 3.373 -0.120 1.741 -0.849 -0.115 0.513 RESID 60 (C): 4.862 -0.363 -0.942 3.421 4.368 0.483 RESID 61 (R): -2.878 0.061 -0.140 -0.492 -0.086 -0.333 RESID 62 (Y): 2.313 0.183 -1.386 -1.079 -0.476 -0.265 RESID 63 (Q): 3.985 -0.359 -1.925 -0.286 -2.155 -0.040 RESID 64 (K): 1.970 0.179 1.234 0.804 -0.008 -0.478 RESID 65 (D): 7.191 ----- -2.170 -0.657 0.438 0.267 RESID 66 (L): 4.501 0.007 0.708 2.035 1.471 0.736 RESID 67 (A): -2.297 ----- 2.120 0.777 -0.392 0.136 RESID 68 (I): 4.959 -0.017 -0.068 -0.561 -0.094 0.056 RESID 69 (H): -0.092 0.087 ----- 0.450 -2.364 -1.406 RESID 84 (G): ----- ----- -0.795 0.820 ----- ----- RESID 85 (T): 1.025 ----- -0.304 -1.619 0.768 -0.242 RESID 86 (G): 3.453 ----- -0.103 0.760 ----- 0.921 DATA CS_STAT_INFO N RMS: 4.112 ppm Count: 60 Average Difference: -1.006 +/- 4.021 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 56 Average Difference: 0.106 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.455 ppm Count: 59 Average Difference: -0.123 +/- 1.462 ppm DATA CS_STAT_INFO CA RMS: 1.582 ppm Count: 65 Average Difference: 0.136 +/- 1.589 ppm DATA CS_STAT_INFO CB RMS: 1.548 ppm Count: 60 Average Difference: -0.402 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.756 ppm Count: 59 Average Difference: 0.222 +/- 0.729 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.464 -0.073 RESID 4 (P): C 176.097 176.097 175.918 0.179 RESID 4 (P): CA 62.965 62.965 63.033 -0.068 RESID 4 (P): CB 31.902 31.902 32.414 -0.512 RESID 5 (V): N 121.993 121.993 122.976 -0.983 RESID 5 (V): HA 4.341 4.341 4.326 0.015 RESID 5 (V): CA 59.763 59.763 60.309 -0.546 RESID 5 (V): CB 32.567 32.567 33.351 -0.784 RESID 5 (V): H 8.149 8.149 8.144 0.005 RESID 6 (P): HA 4.256 4.256 4.301 -0.045 RESID 6 (P): C 176.167 176.167 176.900 -0.733 RESID 6 (P): CA 63.138 63.138 64.009 -0.871 RESID 6 (P): CB 31.877 31.877 31.995 -0.118 RESID 7 (Y): N 121.107 121.107 118.311 2.796 RESID 7 (Y): HA 4.443 4.443 4.547 -0.104 RESID 7 (Y): CA 55.602 55.602 56.684 -1.082 RESID 7 (Y): CB 38.212 38.212 38.247 -0.035 RESID 7 (Y): H 7.945 7.945 8.031 -0.086 RESID 8 (P): HA 4.288 4.288 4.410 -0.122 RESID 8 (P): C 176.122 176.122 176.014 0.108 RESID 8 (P): CA 62.983 62.983 64.368 -1.385 RESID 8 (P): CB 31.913 31.913 32.614 -0.701 RESID 9 (D): N 122.332 122.332 117.414 4.918 RESID 9 (D): HA 4.466 4.466 4.828 -0.362 RESID 9 (D): CA 52.317 52.317 52.539 -0.223 RESID 9 (D): CB 41.371 41.371 41.653 -0.282 RESID 9 (D): H 8.204 8.204 8.447 -0.243 RESID 10 (P): HA 4.309 4.309 4.419 -0.110 RESID 10 (P): C 177.003 177.003 177.397 -0.394 RESID 10 (P): CA 63.635 63.635 63.759 -0.124 RESID 10 (P): CB 32.207 32.207 31.936 0.272 RESID 11 (L): N 120.566 120.566 118.000 2.566 RESID 11 (L): HA 4.221 4.221 4.169 0.052 RESID 11 (L): C 177.277 177.277 176.956 0.321 RESID 11 (L): CA 54.938 54.938 55.511 -0.574 RESID 11 (L): CB 41.908 41.908 42.165 -0.257 RESID 11 (L): H 8.295 8.295 7.555 0.740 RESID 12 (E): N 122.415 122.415 115.512 6.903 RESID 12 (E): HA 4.384 4.384 4.129 0.255 RESID 12 (E): CA 54.384 54.384 56.296 -1.912 RESID 12 (E): CB 29.988 29.988 28.007 1.981 RESID 12 (E): H 7.857 7.857 8.020 -0.163 RESID 13 (P): HA 4.249 4.249 4.454 -0.205 RESID 13 (P): C 177.132 177.132 176.516 0.616 RESID 13 (P): CA 63.458 63.458 63.188 0.270 RESID 13 (P): CB 31.862 31.862 32.009 -0.147 RESID 14 (R): N 121.214 121.214 121.206 0.008 RESID 14 (R): HA 4.159 4.159 4.598 -0.439 RESID 14 (R): CA 56.162 56.162 55.774 0.388 RESID 14 (R): CB 30.632 30.632 31.741 -1.109 RESID 14 (R): H 8.337 8.337 8.326 0.011 RESID 15 (G): N 109.686 109.686 109.054 0.632 RESID 15 (G): C 174.130 174.130 175.274 -1.144 RESID 15 (G): CA 45.312 45.312 44.527 0.785 RESID 15 (G): H 8.280 8.280 8.487 -0.207 RESID 16 (G): N 108.011 108.011 108.169 -0.158 RESID 16 (G): C 172.056 172.056 175.699 -3.643 RESID 16 (G): CA 44.895 44.895 45.855 -0.960 RESID 16 (G): H 7.764 7.764 8.701 -0.937 RESID 17 (K): N 117.049 117.049 119.985 -2.936 RESID 17 (K): HA 4.135 4.135 3.966 0.169 RESID 17 (K): C 175.259 175.259 177.022 -1.763 RESID 17 (K): CA 53.914 53.914 58.894 -4.980 RESID 17 (K): CB 35.219 35.219 32.282 2.938 RESID 17 (K): H 7.347 7.347 8.259 -0.912 RESID 18 (H): N 120.426 120.426 114.627 5.799 RESID 18 (H): C 175.419 175.419 174.920 0.499 RESID 18 (H): CA 57.086 57.086 57.769 -0.683 RESID 18 (H): CB 30.492 30.492 30.214 0.278 RESID 19 (I): N 126.193 126.193 117.165 9.028 RESID 19 (I): HA 4.454 4.454 4.535 -0.081 RESID 19 (I): C 175.138 175.138 175.429 -0.291 RESID 19 (I): CA 59.189 59.189 58.259 0.930 RESID 19 (I): CB 41.816 41.816 37.391 4.425 RESID 19 (I): H 8.180 8.180 7.185 0.995 RESID 20 (C): N 127.805 127.805 126.545 1.260 RESID 20 (C): HA 4.915 4.915 4.499 0.416 RESID 20 (C): C 174.996 174.996 175.944 -0.948 RESID 20 (C): CA 57.370 57.370 58.663 -1.293 RESID 20 (C): CB 32.008 32.008 29.439 2.569 RESID 20 (C): H 8.382 8.382 8.821 -0.439 RESID 21 (A): N 135.406 135.406 129.395 6.011 RESID 21 (A): HA 4.162 4.162 4.249 -0.087 RESID 21 (A): C 177.885 177.885 177.648 0.237 RESID 21 (A): CA 54.492 54.492 54.422 0.070 RESID 21 (A): CB 19.625 19.625 18.951 0.674 RESID 21 (A): H 8.742 8.742 8.829 -0.087 RESID 22 (I): N 119.063 119.063 116.414 2.649 RESID 22 (I): HA 3.861 3.861 4.147 -0.286 RESID 22 (I): C 176.914 176.914 177.082 -0.168 RESID 22 (I): CA 63.218 63.218 62.354 0.864 RESID 22 (I): CB 37.371 37.371 39.358 -1.987 RESID 22 (I): H 8.150 8.150 7.483 0.667 RESID 23 (C): N 114.362 114.362 115.785 -1.423 RESID 23 (C): C 176.216 176.216 176.032 0.184 RESID 23 (C): CA 57.878 57.878 58.900 -1.022 RESID 23 (C): CB 30.456 30.456 26.766 3.690 RESID 23 (C): H 7.238 7.238 8.211 -0.973 RESID 24 (G): N 111.898 111.898 106.772 5.126 RESID 24 (G): C 173.367 173.367 174.001 -0.634 RESID 24 (G): CA 46.222 46.222 46.499 -0.277 RESID 24 (G): H 7.566 7.566 8.510 -0.944 RESID 25 (N): N 117.684 117.684 115.125 2.559 RESID 25 (N): HA 4.763 4.763 5.147 -0.384 RESID 25 (N): C 174.631 174.631 174.346 0.285 RESID 25 (N): CA 51.901 51.901 53.013 -1.111 RESID 25 (N): CB 40.666 40.666 40.041 0.625 RESID 25 (N): H 7.781 7.781 8.501 -0.720 RESID 26 (N): N 118.294 118.294 117.406 0.888 RESID 26 (N): HA 4.570 4.570 4.737 -0.167 RESID 26 (N): C 175.502 175.502 175.091 0.411 RESID 26 (N): CA 53.980 53.980 53.488 0.492 RESID 26 (N): CB 38.066 38.066 38.289 -0.223 RESID 26 (N): H 8.562 8.562 8.525 0.037 RESID 27 (A): N 126.538 126.538 122.740 3.798 RESID 27 (A): C 177.920 177.920 175.809 2.111 RESID 27 (A): CA 53.567 53.567 52.322 1.245 RESID 27 (A): CB 18.852 18.852 16.765 2.087 RESID 27 (A): H 8.217 8.217 8.380 -0.163 RESID 28 (E): N 112.911 112.911 116.874 -3.963 RESID 28 (E): HA 4.099 4.099 4.279 -0.180 RESID 28 (E): C 177.423 177.423 175.767 1.656 RESID 28 (E): CA 57.783 57.783 56.459 1.324 RESID 28 (E): CB 30.926 30.926 30.744 0.182 RESID 28 (E): H 8.608 8.608 8.323 0.285 RESID 29 (D): N 116.209 116.209 120.000 -3.791 RESID 29 (D): HA 4.434 4.434 4.501 -0.067 RESID 29 (D): C 174.486 174.486 174.689 -0.203 RESID 29 (D): CA 55.349 55.349 52.900 2.449 RESID 29 (D): CB 42.596 42.596 41.647 0.949 RESID 29 (D): H 7.272 7.272 7.493 -0.221 RESID 30 (Y): N 116.344 116.344 120.389 -4.045 RESID 30 (Y): CA 57.018 57.018 58.577 -1.559 RESID 30 (Y): CB 43.459 43.459 39.042 4.417 RESID 30 (Y): H 7.281 7.281 8.124 -0.843 RESID 31 (K): C 177.018 177.018 176.158 0.860 RESID 32 (H): N 116.170 116.170 117.683 -1.513 RESID 32 (H): HA 3.802 3.802 4.581 -0.779 RESID 32 (H): C 173.979 173.979 176.701 -2.722 RESID 32 (H): CA 55.136 55.136 59.134 -3.998 RESID 32 (H): CB 33.128 33.128 30.647 2.481 RESID 32 (H): H 7.691 7.691 8.374 -0.683 RESID 33 (T): N 108.605 108.605 110.426 -1.821 RESID 33 (T): HA 4.424 4.424 4.198 0.226 RESID 33 (T): C 175.107 175.107 175.156 -0.049 RESID 33 (T): CA 60.218 60.218 63.875 -3.657 RESID 33 (T): CB 69.476 69.476 68.637 0.839 RESID 33 (T): H 8.051 8.051 8.358 -0.307 RESID 34 (D): N 121.404 121.404 120.116 1.288 RESID 34 (D): HA 4.590 4.590 4.506 0.084 RESID 34 (D): C 175.334 175.334 177.186 -1.852 RESID 34 (D): CA 53.564 53.564 56.375 -2.811 RESID 34 (D): CB 40.420 40.420 40.372 0.048 RESID 34 (D): H 7.973 7.973 8.231 -0.258 RESID 35 (M): N 119.898 119.898 117.808 2.090 RESID 35 (M): HA 4.398 4.398 4.327 0.071 RESID 35 (M): C 174.846 174.846 176.851 -2.005 RESID 35 (M): CA 55.631 55.631 57.368 -1.737 RESID 35 (M): CB 33.382 33.382 33.163 0.219 RESID 35 (M): H 7.585 7.585 7.699 -0.114 RESID 36 (D): N 123.631 123.631 118.959 4.672 RESID 36 (D): HA 4.486 4.486 4.769 -0.283 RESID 36 (D): C 176.456 176.456 175.593 0.863 RESID 36 (D): CA 54.279 54.279 53.834 0.445 RESID 36 (D): CB 41.156 41.156 42.092 -0.936 RESID 36 (D): H 8.360 8.360 7.767 0.593 RESID 37 (L): N 123.812 123.812 120.676 3.136 RESID 37 (L): HA 4.303 4.303 4.539 -0.236 RESID 37 (L): C 177.554 177.554 177.370 0.184 RESID 37 (L): CA 55.317 55.317 54.188 1.129 RESID 37 (L): CB 41.945 41.945 42.680 -0.735 RESID 37 (L): H 8.224 8.224 8.350 -0.126 RESID 38 (T): N 113.723 113.723 116.456 -2.733 RESID 38 (T): HA 4.153 4.153 4.266 -0.113 RESID 38 (T): C 174.786 174.786 174.031 0.755 RESID 38 (T): CA 62.673 62.673 61.410 1.263 RESID 38 (T): CB 69.792 69.792 69.533 0.259 RESID 38 (T): H 8.321 8.321 8.279 0.042 RESID 39 (Y): N 121.098 121.098 120.826 0.272 RESID 39 (Y): C 175.992 175.992 177.599 -1.607 RESID 39 (Y): CA 58.083 58.083 58.168 -0.085 RESID 39 (Y): CB 38.309 38.309 39.149 -0.840 RESID 39 (Y): H 7.920 7.920 8.549 -0.629 RESID 40 (T): N 113.380 113.380 117.599 -4.219 RESID 40 (T): C 174.356 174.356 174.776 -0.420 RESID 40 (T): CA 61.801 61.801 64.658 -2.857 RESID 40 (T): CB 69.965 69.965 69.180 0.785 RESID 40 (T): H 7.885 7.885 8.579 -0.694 RESID 41 (D): N 121.537 121.537 121.804 -0.267 RESID 41 (D): HA 4.468 4.468 4.733 -0.265 RESID 41 (D): C 176.338 176.338 175.293 1.045 RESID 41 (D): CA 54.674 54.674 53.506 1.168 RESID 41 (D): CB 40.996 40.996 40.620 0.376 RESID 41 (D): H 8.184 8.184 8.274 -0.090 RESID 42 (R): N 119.745 119.745 123.779 -4.034 RESID 42 (R): HA 4.171 4.171 4.269 -0.098 RESID 42 (R): C 175.906 175.906 175.699 0.207 RESID 42 (R): CA 56.644 56.644 55.693 0.952 RESID 42 (R): CB 30.788 30.788 31.042 -0.254 RESID 42 (R): H 7.997 7.997 7.799 0.198 RESID 43 (D): N 119.314 119.314 123.770 -4.456 RESID 43 (D): HA 4.503 4.503 4.708 -0.205 RESID 43 (D): C 175.599 175.599 175.662 -0.063 RESID 43 (D): CA 54.368 54.368 53.975 0.393 RESID 43 (D): CB 41.071 41.071 40.934 0.137 RESID 43 (D): H 8.181 8.181 8.481 -0.300 RESID 44 (Y): N 120.178 120.178 123.832 -3.654 RESID 44 (Y): HA 4.324 4.324 4.504 -0.180 RESID 44 (Y): C 175.321 175.321 176.124 -0.803 RESID 44 (Y): CA 58.553 58.553 58.031 0.522 RESID 44 (Y): CB 38.614 38.614 38.901 -0.287 RESID 44 (Y): H 7.806 7.806 8.427 -0.621 RESID 45 (K): N 123.353 123.353 125.582 -2.229 RESID 45 (K): CA 55.745 55.745 56.250 -0.505 RESID 45 (K): CB 33.789 33.789 32.741 1.048 RESID 45 (K): H 7.731 7.731 8.547 -0.816 RESID 47 (C): N 125.060 125.060 121.542 3.518 RESID 47 (C): H 8.811 8.811 7.868 0.943 RESID 48 (E): C 178.473 178.473 175.239 3.234 RESID 49 (S): N 120.359 120.359 119.480 0.879 RESID 49 (S): C 172.276 172.276 174.041 -1.765 RESID 49 (S): CA 61.125 61.125 59.904 1.221 RESID 49 (S): CB 63.224 63.224 63.604 -0.380 RESID 49 (S): H 8.737 8.737 8.478 0.259 RESID 50 (Y): N 110.556 110.556 117.250 -6.694 RESID 50 (Y): C 175.624 175.624 174.593 1.031 RESID 50 (Y): CA 59.205 59.205 57.425 1.780 RESID 50 (Y): CB 38.197 38.197 41.130 -2.933 RESID 50 (Y): H 6.326 6.326 7.421 -1.095 RESID 51 (H): N 119.871 119.871 121.826 -1.955 RESID 51 (H): HA 3.757 3.757 4.672 -0.915 RESID 51 (H): C 176.588 176.588 176.175 0.413 RESID 51 (H): CA 59.323 59.323 56.435 2.888 RESID 51 (H): CB 27.514 27.514 29.004 -1.490 RESID 51 (H): H 5.890 5.890 8.856 -2.966 RESID 52 (K): N 122.505 122.505 119.457 3.048 RESID 52 (K): C 178.958 178.958 177.065 1.893 RESID 52 (K): CA 58.922 58.922 58.686 0.236 RESID 52 (K): CB 31.291 31.291 32.361 -1.070 RESID 52 (K): H 7.660 7.660 8.462 -0.802 RESID 53 (C): N 117.268 117.268 115.537 1.731 RESID 53 (C): C 179.241 179.241 174.669 4.572 RESID 53 (C): CA 64.802 64.802 58.336 6.466 RESID 53 (C): CB 30.906 30.906 28.537 2.369 RESID 53 (C): H 8.256 8.256 8.338 -0.082 RESID 54 (S): N 111.716 111.716 117.847 -6.131 RESID 54 (S): HA 3.839 3.839 4.194 -0.355 RESID 54 (S): C 175.922 175.922 176.200 -0.278 RESID 54 (S): CA 60.263 60.263 62.859 -2.596 RESID 54 (S): CB 64.120 64.120 63.203 0.917 RESID 54 (S): H 7.671 7.671 8.147 -0.476 RESID 55 (D): N 119.056 119.056 120.407 -1.351 RESID 55 (D): HA 4.295 4.295 4.577 -0.282 RESID 55 (D): C 178.101 178.101 177.294 0.807 RESID 55 (D): CA 57.387 57.387 56.433 0.954 RESID 55 (D): CB 40.315 40.315 40.565 -0.250 RESID 55 (D): H 7.438 7.438 8.609 -1.171 RESID 56 (L): N 118.324 118.324 117.905 0.419 RESID 56 (L): HA 4.168 4.168 4.149 0.019 RESID 56 (L): C 176.250 176.250 177.494 -1.244 RESID 56 (L): CA 55.333 55.333 56.486 -1.153 RESID 56 (L): CB 43.173 43.173 42.228 0.945 RESID 56 (L): H 7.565 7.565 7.596 -0.031 RESID 57 (C): N 124.095 124.095 118.719 5.376 RESID 57 (C): HA 4.255 4.255 4.555 -0.300 RESID 57 (C): C 177.371 177.371 175.007 2.364 RESID 57 (C): CA 59.255 59.255 58.204 1.051 RESID 57 (C): CB 30.128 30.128 27.061 3.067 RESID 57 (C): H 7.265 7.265 7.920 -0.655 RESID 58 (Q): N 131.839 131.839 128.270 3.569 RESID 58 (Q): HA 3.923 3.923 4.147 -0.224 RESID 58 (Q): C 178.435 178.435 177.974 0.461 RESID 58 (Q): CA 59.288 59.288 58.215 1.073 RESID 58 (Q): CB 28.195 28.195 28.628 -0.433 RESID 58 (Q): H 9.451 9.451 8.924 0.527 RESID 59 (Y): N 124.026 124.026 120.635 3.391 RESID 59 (Y): HA 4.429 4.429 4.521 -0.092 RESID 59 (Y): C 178.722 178.722 177.011 1.711 RESID 59 (Y): CA 60.295 60.295 61.443 -1.148 RESID 59 (Y): CB 38.591 38.591 38.678 -0.087 RESID 59 (Y): H 8.699 8.699 8.214 0.485 RESID 60 (C): N 122.268 122.268 116.312 5.956 RESID 60 (C): HA 4.317 4.317 4.710 -0.393 RESID 60 (C): C 176.011 176.011 176.236 -0.225 RESID 60 (C): CA 64.499 64.499 61.037 3.462 RESID 60 (C): CB 30.203 30.203 26.061 4.142 RESID 60 (C): H 8.432 8.432 7.858 0.574 RESID 61 (R): N 116.449 116.449 118.041 -1.592 RESID 61 (R): HA 3.895 3.895 4.022 -0.127 RESID 61 (R): C 176.965 176.965 177.851 -0.886 RESID 61 (R): CA 58.336 58.336 58.770 -0.434 RESID 61 (R): CB 29.771 29.771 30.032 -0.261 RESID 61 (R): H 7.265 7.265 7.458 -0.193 RESID 62 (Y): N 117.341 117.341 116.428 0.913 RESID 62 (Y): HA 4.469 4.469 4.441 0.028 RESID 62 (Y): C 175.562 175.562 176.945 -1.383 RESID 62 (Y): CA 58.566 58.566 60.136 -1.570 RESID 62 (Y): CB 39.182 39.182 39.508 -0.326 RESID 62 (Y): H 7.259 7.259 7.561 -0.302 RESID 63 (Q): N 121.663 121.663 117.585 4.078 RESID 63 (Q): HA 4.210 4.210 4.597 -0.387 RESID 63 (Q): C 173.076 173.076 174.912 -1.836 RESID 63 (Q): CA 54.492 54.492 54.793 -0.301 RESID 63 (Q): CB 29.401 29.401 31.473 -2.072 RESID 63 (Q): H 7.856 7.856 7.733 0.123 RESID 64 (K): N 127.668 127.668 125.260 2.408 RESID 64 (K): HA 4.301 4.301 4.162 0.139 RESID 64 (K): C 177.301 177.301 175.898 1.403 RESID 64 (K): CA 58.182 58.182 57.462 0.720 RESID 64 (K): CB 32.514 32.514 32.456 0.058 RESID 64 (K): H 8.204 8.204 8.699 -0.495 RESID 65 (D): N 131.040 131.040 123.674 7.366 RESID 65 (D): C 174.529 174.529 177.231 -2.702 RESID 65 (D): CA 53.232 53.232 54.047 -0.816 RESID 65 (D): CB 41.222 41.222 40.991 0.231 RESID 65 (D): H 8.677 8.677 8.401 0.276 RESID 66 (L): N 125.688 125.688 121.318 4.370 RESID 66 (L): HA 4.088 4.088 3.987 0.101 RESID 66 (L): C 178.676 178.676 177.664 1.012 RESID 66 (L): CA 57.836 57.836 56.039 1.796 RESID 66 (L): CB 43.196 43.196 41.601 1.595 RESID 66 (L): H 8.733 8.733 7.840 0.893 RESID 67 (A): N 119.916 119.916 121.570 -1.654 RESID 67 (A): C 180.513 180.513 178.831 1.682 RESID 67 (A): CA 55.151 55.151 54.261 0.890 RESID 67 (A): CB 18.118 18.118 18.396 -0.278 RESID 67 (A): H 8.076 8.076 7.711 0.365 RESID 68 (I): N 119.735 119.735 115.148 4.587 RESID 68 (I): HA 3.659 3.659 3.672 -0.013 RESID 68 (I): C 177.647 177.647 176.266 1.381 RESID 68 (I): CA 63.267 63.267 63.381 -0.114 RESID 68 (I): CB 37.338 37.338 37.555 -0.217 RESID 68 (I): H 7.342 7.342 7.159 0.183 RESID 69 (H): N 119.542 119.542 119.967 -0.425 RESID 69 (H): HA 4.303 4.303 4.303 -0.000 RESID 69 (H): CA 59.224 59.224 56.133 3.091 RESID 69 (H): CB 28.569 28.569 30.225 -1.656 RESID 69 (H): H 6.608 6.608 7.960 -1.352 RESID 84 (G): C 174.391 174.391 172.517 1.874 RESID 84 (G): CA 45.472 45.472 44.903 0.569 RESID 85 (T): N 112.734 112.734 112.966 -0.232 RESID 85 (T): C 175.056 175.056 174.861 0.195 RESID 85 (T): CA 61.980 61.980 61.528 0.452 RESID 85 (T): CB 69.868 69.868 70.171 -0.303 RESID 85 (T): H 8.012 8.012 8.266 -0.254 RESID 86 (G): N 111.173 111.173 112.043 -0.870 RESID 86 (G): C 172.909 172.909 174.968 -2.059 RESID 86 (G): CA 45.268 45.268 45.612 -0.344 RESID 86 (G): H 8.276 8.276 8.673 -0.397 N HA C CA CB H RESID 5 (V): -0.983 0.015 ----- -0.546 -0.784 0.005 RESID 6 (P): ----- -0.045 -0.733 -0.871 -0.118 ----- RESID 7 (Y): 2.796 -0.104 ----- -1.082 -0.035 -0.086 RESID 8 (P): ----- -0.122 0.108 -1.385 -0.701 ----- RESID 9 (D): 4.918 -0.362 ----- -0.223 -0.282 -0.243 RESID 10 (P): ----- -0.110 -0.394 -0.124 0.272 ----- RESID 11 (L): 2.566 0.052 0.321 -0.574 -0.257 0.740 RESID 12 (E): 6.903 0.255 ----- -1.912 1.981 -0.163 RESID 13 (P): ----- -0.205 0.616 0.270 -0.147 ----- RESID 14 (R): 0.008 -0.439 ----- 0.388 -1.109 0.011 RESID 15 (G): 0.632 ----- -1.144 0.785 ----- -0.207 RESID 16 (G): -0.158 ----- -3.643 -0.960 ----- -0.937 RESID 17 (K): -2.936 0.169 -1.763 -4.980 2.938 -0.912 RESID 18 (H): 5.799 ----- 0.499 -0.683 0.278 ----- RESID 19 (I): 9.028 -0.081 -0.291 0.930 4.425 0.995 RESID 20 (C): 1.260 0.416 -0.948 -1.293 2.569 -0.439 RESID 21 (A): 6.011 -0.087 0.237 0.070 0.674 -0.087 RESID 22 (I): 2.649 -0.286 -0.168 0.864 -1.987 0.667 RESID 23 (C): -1.423 ----- 0.184 -1.022 3.690 -0.973 RESID 24 (G): 5.126 ----- -0.634 -0.277 ----- -0.944 RESID 25 (N): 2.559 -0.384 0.285 -1.111 0.625 -0.720 RESID 26 (N): 0.888 -0.167 0.411 0.492 -0.223 0.037 RESID 27 (A): 3.798 ----- 2.111 1.245 2.087 -0.163 RESID 28 (E): -3.963 -0.180 1.656 1.324 0.182 0.285 RESID 29 (D): -3.791 -0.067 -0.203 2.449 0.949 -0.221 RESID 30 (Y): -4.045 ----- ----- -1.559 4.417 -0.843 RESID 31 (K): ----- ----- 0.860 ----- ----- ----- RESID 32 (H): -1.513 -0.779 -2.722 -3.998 2.481 -0.683 RESID 33 (T): -1.821 0.226 -0.049 -3.657 0.839 -0.307 RESID 34 (D): 1.288 0.084 -1.852 -2.811 0.048 -0.258 RESID 35 (M): 2.090 0.071 -2.005 -1.737 0.219 -0.114 RESID 36 (D): 4.672 -0.283 0.863 0.445 -0.936 0.593 RESID 37 (L): 3.136 -0.236 0.184 1.129 -0.735 -0.126 RESID 38 (T): -2.733 -0.113 0.755 1.263 0.259 0.042 RESID 39 (Y): 0.272 ----- -1.607 -0.085 -0.840 -0.629 RESID 40 (T): -4.219 ----- -0.420 -2.857 0.785 -0.694 RESID 41 (D): -0.267 -0.265 1.045 1.168 0.376 -0.090 RESID 42 (R): -4.034 -0.098 0.207 0.952 -0.254 0.198 RESID 43 (D): -4.456 -0.205 -0.063 0.393 0.137 -0.300 RESID 44 (Y): -3.654 -0.180 -0.803 0.522 -0.287 -0.621 RESID 45 (K): -2.229 ----- ----- -0.505 1.048 -0.816 RESID 47 (C): 3.518 ----- ----- ----- ----- 0.943 RESID 48 (E): ----- ----- 3.234 ----- ----- ----- RESID 49 (S): 0.879 ----- -1.765 1.221 -0.380 0.259 RESID 50 (Y): -6.694 ----- 1.031 1.780 -2.933 -1.095 RESID 51 (H): -1.955 -0.915 0.413 2.888 -1.490 -2.966 RESID 52 (K): 3.048 ----- 1.893 0.236 -1.070 -0.802 RESID 53 (C): 1.731 ----- 4.572 6.466 2.369 -0.082 RESID 54 (S): -6.131 -0.355 -0.278 -2.596 0.917 -0.476 RESID 55 (D): -1.351 -0.282 0.807 0.954 -0.250 -1.171 RESID 56 (L): 0.419 0.019 -1.244 -1.153 0.945 -0.031 RESID 57 (C): 5.376 -0.300 2.364 1.051 3.067 -0.655 RESID 58 (Q): 3.569 -0.224 0.461 1.073 -0.433 0.527 RESID 59 (Y): 3.391 -0.092 1.711 -1.148 -0.087 0.485 RESID 60 (C): 5.956 -0.393 -0.225 3.462 4.142 0.574 RESID 61 (R): -1.592 -0.127 -0.886 -0.434 -0.261 -0.193 RESID 62 (Y): 0.913 0.028 -1.383 -1.570 -0.326 -0.302 RESID 63 (Q): 4.078 -0.387 -1.836 -0.301 -2.072 0.123 RESID 64 (K): 2.408 0.139 1.403 0.720 0.058 -0.495 RESID 65 (D): 7.366 ----- -2.702 -0.816 0.231 0.276 RESID 66 (L): 4.370 0.101 1.012 1.796 1.595 0.893 RESID 67 (A): -1.654 ----- 1.682 0.890 -0.278 0.365 RESID 68 (I): 4.587 -0.013 1.381 -0.114 -0.217 0.183 RESID 69 (H): -0.425 -0.000 ----- 3.091 -1.656 -1.352 RESID 84 (G): ----- ----- 1.874 0.569 ----- ----- RESID 85 (T): -0.232 ----- 0.195 0.452 -0.303 -0.254 RESID 86 (G): -0.870 ----- -2.059 -0.344 ----- -0.397 DATA CS_STAT_INFO N RMS: 3.656 ppm Count: 60 Average Difference: -0.915 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 56 Average Difference: 0.116 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 1.478 ppm Count: 59 Average Difference: -0.046 +/- 1.490 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 65 Average Difference: 0.022 +/- 1.789 ppm DATA CS_STAT_INFO CB RMS: 1.593 ppm Count: 60 Average Difference: -0.394 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 59 Average Difference: 0.231 +/- 0.658 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.564 -0.173 RESID 4 (P): C 176.097 176.097 175.773 0.324 RESID 4 (P): CA 62.965 62.965 62.986 -0.021 RESID 4 (P): CB 31.902 31.902 32.145 -0.243 RESID 5 (V): N 121.993 121.993 119.012 2.981 RESID 5 (V): HA 4.341 4.341 4.486 -0.145 RESID 5 (V): CA 59.763 59.763 59.072 0.691 RESID 5 (V): CB 32.567 32.567 33.709 -1.142 RESID 5 (V): H 8.149 8.149 7.785 0.364 RESID 6 (P): HA 4.256 4.256 4.125 0.131 RESID 6 (P): C 176.167 176.167 175.826 0.341 RESID 6 (P): CA 63.138 63.138 64.915 -1.777 RESID 6 (P): CB 31.877 31.877 31.972 -0.095 RESID 7 (Y): N 121.107 121.107 114.567 6.540 RESID 7 (Y): HA 4.443 4.443 4.716 -0.273 RESID 7 (Y): CA 55.602 55.602 56.014 -0.412 RESID 7 (Y): CB 38.212 38.212 40.617 -2.405 RESID 7 (Y): H 7.945 7.945 7.634 0.311 RESID 8 (P): HA 4.288 4.288 4.532 -0.244 RESID 8 (P): C 176.122 176.122 176.004 0.118 RESID 8 (P): CA 62.983 62.983 63.366 -0.383 RESID 8 (P): CB 31.913 31.913 32.281 -0.368 RESID 9 (D): N 122.332 122.332 118.235 4.097 RESID 9 (D): HA 4.466 4.466 4.450 0.016 RESID 9 (D): CA 52.317 52.317 54.641 -2.324 RESID 9 (D): CB 41.371 41.371 39.376 1.995 RESID 9 (D): H 8.204 8.204 8.560 -0.356 RESID 10 (P): HA 4.309 4.309 4.209 0.100 RESID 10 (P): C 177.003 177.003 177.693 -0.690 RESID 10 (P): CA 63.635 63.635 64.457 -0.821 RESID 10 (P): CB 32.207 32.207 32.001 0.206 RESID 11 (L): N 120.566 120.566 117.140 3.426 RESID 11 (L): HA 4.221 4.221 4.163 0.058 RESID 11 (L): C 177.277 177.277 177.357 -0.080 RESID 11 (L): CA 54.938 54.938 56.371 -1.433 RESID 11 (L): CB 41.908 41.908 42.089 -0.181 RESID 11 (L): H 8.295 8.295 7.996 0.299 RESID 12 (E): N 122.415 122.415 112.727 9.688 RESID 12 (E): HA 4.384 4.384 4.654 -0.270 RESID 12 (E): CA 54.384 54.384 53.817 0.567 RESID 12 (E): CB 29.988 29.988 28.758 1.230 RESID 12 (E): H 7.857 7.857 7.634 0.223 RESID 13 (P): HA 4.249 4.249 4.436 -0.187 RESID 13 (P): C 177.132 177.132 178.389 -1.257 RESID 13 (P): CA 63.458 63.458 64.244 -0.786 RESID 13 (P): CB 31.862 31.862 31.971 -0.109 RESID 14 (R): N 121.214 121.214 118.158 3.056 RESID 14 (R): HA 4.159 4.159 4.111 0.048 RESID 14 (R): CA 56.162 56.162 57.580 -1.418 RESID 14 (R): CB 30.632 30.632 30.342 0.290 RESID 14 (R): H 8.337 8.337 8.241 0.096 RESID 15 (G): N 109.686 109.686 105.347 4.339 RESID 15 (G): C 174.130 174.130 174.807 -0.677 RESID 15 (G): CA 45.312 45.312 45.713 -0.401 RESID 15 (G): H 8.280 8.280 7.737 0.543 RESID 16 (G): N 108.011 108.011 110.524 -2.513 RESID 16 (G): C 172.056 172.056 174.269 -2.213 RESID 16 (G): CA 44.895 44.895 45.061 -0.166 RESID 16 (G): H 7.764 7.764 8.051 -0.287 RESID 17 (K): N 117.049 117.049 118.527 -1.478 RESID 17 (K): HA 4.135 4.135 4.353 -0.218 RESID 17 (K): C 175.259 175.259 177.239 -1.980 RESID 17 (K): CA 53.914 53.914 57.034 -3.120 RESID 17 (K): CB 35.219 35.219 32.674 2.545 RESID 17 (K): H 7.347 7.347 7.737 -0.390 RESID 18 (H): N 120.426 120.426 122.961 -2.535 RESID 18 (H): C 175.419 175.419 175.736 -0.317 RESID 18 (H): CA 57.086 57.086 58.913 -1.827 RESID 18 (H): CB 30.492 30.492 30.385 0.107 RESID 19 (I): N 126.193 126.193 117.237 8.956 RESID 19 (I): HA 4.454 4.454 4.368 0.086 RESID 19 (I): C 175.138 175.138 175.598 -0.460 RESID 19 (I): CA 59.189 59.189 60.614 -1.425 RESID 19 (I): CB 41.816 41.816 38.688 3.128 RESID 19 (I): H 8.180 8.180 7.827 0.353 RESID 20 (C): N 127.805 127.805 127.657 0.148 RESID 20 (C): HA 4.915 4.915 4.548 0.367 RESID 20 (C): C 174.996 174.996 176.909 -1.913 RESID 20 (C): CA 57.370 57.370 58.671 -1.301 RESID 20 (C): CB 32.008 32.008 29.753 2.255 RESID 20 (C): H 8.382 8.382 8.216 0.166 RESID 21 (A): N 135.406 135.406 130.270 5.136 RESID 21 (A): HA 4.162 4.162 4.197 -0.035 RESID 21 (A): C 177.885 177.885 177.265 0.620 RESID 21 (A): CA 54.492 54.492 54.315 0.177 RESID 21 (A): CB 19.625 19.625 18.712 0.913 RESID 21 (A): H 8.742 8.742 8.736 0.006 RESID 22 (I): N 119.063 119.063 117.459 1.604 RESID 22 (I): HA 3.861 3.861 4.131 -0.270 RESID 22 (I): C 176.914 176.914 177.164 -0.250 RESID 22 (I): CA 63.218 63.218 62.614 0.604 RESID 22 (I): CB 37.371 37.371 39.231 -1.860 RESID 22 (I): H 8.150 8.150 7.750 0.400 RESID 23 (C): N 114.362 114.362 118.279 -3.917 RESID 23 (C): C 176.216 176.216 175.726 0.490 RESID 23 (C): CA 57.878 57.878 59.714 -1.836 RESID 23 (C): CB 30.456 30.456 27.642 2.814 RESID 23 (C): H 7.238 7.238 8.320 -1.082 RESID 24 (G): N 111.898 111.898 106.124 5.774 RESID 24 (G): C 173.367 173.367 173.890 -0.523 RESID 24 (G): CA 46.222 46.222 46.115 0.107 RESID 24 (G): H 7.566 7.566 8.639 -1.073 RESID 25 (N): N 117.684 117.684 115.813 1.871 RESID 25 (N): HA 4.763 4.763 4.964 -0.201 RESID 25 (N): C 174.631 174.631 175.078 -0.447 RESID 25 (N): CA 51.901 51.901 52.525 -0.624 RESID 25 (N): CB 40.666 40.666 40.240 0.426 RESID 25 (N): H 7.781 7.781 8.494 -0.713 RESID 26 (N): N 118.294 118.294 118.459 -0.165 RESID 26 (N): HA 4.570 4.570 4.656 -0.086 RESID 26 (N): C 175.502 175.502 176.695 -1.193 RESID 26 (N): CA 53.980 53.980 55.974 -1.994 RESID 26 (N): CB 38.066 38.066 38.025 0.041 RESID 26 (N): H 8.562 8.562 8.441 0.121 RESID 27 (A): N 126.538 126.538 122.210 4.328 RESID 27 (A): C 177.920 177.920 178.697 -0.777 RESID 27 (A): CA 53.567 53.567 54.299 -0.732 RESID 27 (A): CB 18.852 18.852 18.530 0.322 RESID 27 (A): H 8.217 8.217 8.328 -0.111 RESID 28 (E): N 112.911 112.911 117.940 -5.029 RESID 28 (E): HA 4.099 4.099 4.131 -0.032 RESID 28 (E): C 177.423 177.423 176.764 0.659 RESID 28 (E): CA 57.783 57.783 58.327 -0.544 RESID 28 (E): CB 30.926 30.926 29.965 0.961 RESID 28 (E): H 8.608 8.608 8.269 0.339 RESID 29 (D): N 116.209 116.209 117.385 -1.176 RESID 29 (D): HA 4.434 4.434 4.296 0.138 RESID 29 (D): C 174.486 174.486 175.123 -0.637 RESID 29 (D): CA 55.349 55.349 52.889 2.460 RESID 29 (D): CB 42.596 42.596 41.716 0.880 RESID 29 (D): H 7.272 7.272 7.578 -0.306 RESID 30 (Y): N 116.344 116.344 117.955 -1.611 RESID 30 (Y): CA 57.018 57.018 59.255 -2.237 RESID 30 (Y): CB 43.459 43.459 39.763 3.696 RESID 30 (Y): H 7.281 7.281 8.269 -0.988 RESID 31 (K): C 177.018 177.018 175.488 1.530 RESID 32 (H): N 116.170 116.170 116.822 -0.652 RESID 32 (H): HA 3.802 3.802 4.607 -0.805 RESID 32 (H): C 173.979 173.979 176.899 -2.920 RESID 32 (H): CA 55.136 55.136 57.809 -2.673 RESID 32 (H): CB 33.128 33.128 30.493 2.635 RESID 32 (H): H 7.691 7.691 8.417 -0.726 RESID 33 (T): N 108.605 108.605 110.652 -2.047 RESID 33 (T): HA 4.424 4.424 4.441 -0.017 RESID 33 (T): C 175.107 175.107 175.321 -0.214 RESID 33 (T): CA 60.218 60.218 62.805 -2.587 RESID 33 (T): CB 69.476 69.476 69.289 0.187 RESID 33 (T): H 8.051 8.051 7.865 0.186 RESID 34 (D): N 121.404 121.404 121.637 -0.233 RESID 34 (D): HA 4.590 4.590 4.464 0.126 RESID 34 (D): C 175.334 175.334 177.211 -1.877 RESID 34 (D): CA 53.564 53.564 56.958 -3.394 RESID 34 (D): CB 40.420 40.420 40.532 -0.112 RESID 34 (D): H 7.973 7.973 8.323 -0.350 RESID 35 (M): N 119.898 119.898 117.043 2.855 RESID 35 (M): HA 4.398 4.398 4.258 0.140 RESID 35 (M): C 174.846 174.846 176.677 -1.831 RESID 35 (M): CA 55.631 55.631 57.843 -2.212 RESID 35 (M): CB 33.382 33.382 33.478 -0.096 RESID 35 (M): H 7.585 7.585 7.586 -0.001 RESID 36 (D): N 123.631 123.631 116.635 6.996 RESID 36 (D): HA 4.486 4.486 4.848 -0.362 RESID 36 (D): C 176.456 176.456 174.078 2.378 RESID 36 (D): CA 54.279 54.279 53.359 0.920 RESID 36 (D): CB 41.156 41.156 43.624 -2.468 RESID 36 (D): H 8.360 8.360 7.993 0.367 RESID 37 (L): N 123.812 123.812 124.819 -1.007 RESID 37 (L): HA 4.303 4.303 4.391 -0.088 RESID 37 (L): C 177.554 177.554 177.138 0.416 RESID 37 (L): CA 55.317 55.317 55.410 -0.093 RESID 37 (L): CB 41.945 41.945 42.739 -0.794 RESID 37 (L): H 8.224 8.224 8.352 -0.128 RESID 38 (T): N 113.723 113.723 119.994 -6.271 RESID 38 (T): HA 4.153 4.153 4.359 -0.206 RESID 38 (T): C 174.786 174.786 173.666 1.120 RESID 38 (T): CA 62.673 62.673 62.203 0.470 RESID 38 (T): CB 69.792 69.792 69.190 0.602 RESID 38 (T): H 8.321 8.321 8.372 -0.051 RESID 39 (Y): N 121.098 121.098 126.838 -5.740 RESID 39 (Y): C 175.992 175.992 175.261 0.731 RESID 39 (Y): CA 58.083 58.083 58.694 -0.611 RESID 39 (Y): CB 38.309 38.309 39.341 -1.032 RESID 39 (Y): H 7.920 7.920 8.753 -0.833 RESID 40 (T): N 113.380 113.380 121.945 -8.565 RESID 40 (T): C 174.356 174.356 172.942 1.414 RESID 40 (T): CA 61.801 61.801 60.685 1.115 RESID 40 (T): CB 69.965 69.965 69.642 0.323 RESID 40 (T): H 7.885 7.885 7.685 0.200 RESID 41 (D): N 121.537 121.537 125.935 -4.398 RESID 41 (D): HA 4.468 4.468 4.593 -0.125 RESID 41 (D): C 176.338 176.338 175.726 0.612 RESID 41 (D): CA 54.674 54.674 54.216 0.458 RESID 41 (D): CB 40.996 40.996 39.693 1.303 RESID 41 (D): H 8.184 8.184 8.426 -0.242 RESID 42 (R): N 119.745 119.745 123.450 -3.705 RESID 42 (R): HA 4.171 4.171 4.219 -0.048 RESID 42 (R): C 175.906 175.906 175.628 0.278 RESID 42 (R): CA 56.644 56.644 56.156 0.488 RESID 42 (R): CB 30.788 30.788 30.795 -0.007 RESID 42 (R): H 7.997 7.997 7.848 0.149 RESID 43 (D): N 119.314 119.314 125.284 -5.970 RESID 43 (D): HA 4.503 4.503 4.517 -0.014 RESID 43 (D): C 175.599 175.599 176.156 -0.557 RESID 43 (D): CA 54.368 54.368 53.832 0.536 RESID 43 (D): CB 41.071 41.071 41.264 -0.193 RESID 43 (D): H 8.181 8.181 8.459 -0.278 RESID 44 (Y): N 120.178 120.178 125.001 -4.823 RESID 44 (Y): HA 4.324 4.324 4.166 0.158 RESID 44 (Y): C 175.321 175.321 175.800 -0.479 RESID 44 (Y): CA 58.553 58.553 60.039 -1.486 RESID 44 (Y): CB 38.614 38.614 38.895 -0.281 RESID 44 (Y): H 7.806 7.806 8.403 -0.597 RESID 45 (K): N 123.353 123.353 120.822 2.531 RESID 45 (K): CA 55.745 55.745 56.138 -0.393 RESID 45 (K): CB 33.789 33.789 32.407 1.382 RESID 45 (K): H 7.731 7.731 7.989 -0.258 RESID 47 (C): N 125.060 125.060 122.917 2.143 RESID 47 (C): H 8.811 8.811 8.740 0.071 RESID 48 (E): C 178.473 178.473 174.238 4.235 RESID 49 (S): N 120.359 120.359 115.286 5.073 RESID 49 (S): C 172.276 172.276 172.494 -0.218 RESID 49 (S): CA 61.125 61.125 57.664 3.461 RESID 49 (S): CB 63.224 63.224 65.002 -1.778 RESID 49 (S): H 8.737 8.737 8.310 0.427 RESID 50 (Y): N 110.556 110.556 120.219 -9.663 RESID 50 (Y): C 175.624 175.624 174.780 0.844 RESID 50 (Y): CA 59.205 59.205 58.075 1.130 RESID 50 (Y): CB 38.197 38.197 41.381 -3.184 RESID 50 (Y): H 6.326 6.326 8.493 -2.167 RESID 51 (H): N 119.871 119.871 119.099 0.772 RESID 51 (H): HA 3.757 3.757 4.666 -0.909 RESID 51 (H): C 176.588 176.588 176.586 0.002 RESID 51 (H): CA 59.323 59.323 56.405 2.918 RESID 51 (H): CB 27.514 27.514 30.385 -2.871 RESID 51 (H): H 5.890 5.890 8.582 -2.692 RESID 52 (K): N 122.505 122.505 118.940 3.565 RESID 52 (K): C 178.958 178.958 176.854 2.104 RESID 52 (K): CA 58.922 58.922 57.983 0.939 RESID 52 (K): CB 31.291 31.291 32.458 -1.167 RESID 52 (K): H 7.660 7.660 8.419 -0.759 RESID 53 (C): N 117.268 117.268 117.581 -0.313 RESID 53 (C): C 179.241 179.241 175.346 3.895 RESID 53 (C): CA 64.802 64.802 58.241 6.561 RESID 53 (C): CB 30.906 30.906 29.556 1.350 RESID 53 (C): H 8.256 8.256 8.100 0.156 RESID 54 (S): N 111.716 111.716 121.479 -9.763 RESID 54 (S): HA 3.839 3.839 4.311 -0.472 RESID 54 (S): C 175.922 175.922 174.424 1.498 RESID 54 (S): CA 60.263 60.263 60.178 0.085 RESID 54 (S): CB 64.120 64.120 62.914 1.206 RESID 54 (S): H 7.671 7.671 8.669 -0.998 RESID 55 (D): N 119.056 119.056 117.655 1.401 RESID 55 (D): HA 4.295 4.295 4.212 0.083 RESID 55 (D): C 178.101 178.101 176.961 1.140 RESID 55 (D): CA 57.387 57.387 56.174 1.213 RESID 55 (D): CB 40.315 40.315 39.343 0.972 RESID 55 (D): H 7.438 7.438 7.865 -0.427 RESID 56 (L): N 118.324 118.324 119.314 -0.990 RESID 56 (L): HA 4.168 4.168 4.147 0.021 RESID 56 (L): C 176.250 176.250 177.447 -1.197 RESID 56 (L): CA 55.333 55.333 56.638 -1.305 RESID 56 (L): CB 43.173 43.173 42.236 0.937 RESID 56 (L): H 7.565 7.565 7.848 -0.283 RESID 57 (C): N 124.095 124.095 117.363 6.732 RESID 57 (C): HA 4.255 4.255 4.738 -0.483 RESID 57 (C): C 177.371 177.371 175.191 2.180 RESID 57 (C): CA 59.255 59.255 57.660 1.595 RESID 57 (C): CB 30.128 30.128 28.052 2.076 RESID 57 (C): H 7.265 7.265 8.105 -0.840 RESID 58 (Q): N 131.839 131.839 126.228 5.611 RESID 58 (Q): HA 3.923 3.923 4.045 -0.122 RESID 58 (Q): C 178.435 178.435 177.937 0.498 RESID 58 (Q): CA 59.288 59.288 58.457 0.831 RESID 58 (Q): CB 28.195 28.195 28.633 -0.438 RESID 58 (Q): H 9.451 9.451 8.903 0.548 RESID 59 (Y): N 124.026 124.026 118.939 5.087 RESID 59 (Y): HA 4.429 4.429 4.510 -0.081 RESID 59 (Y): C 178.722 178.722 177.271 1.451 RESID 59 (Y): CA 60.295 60.295 60.908 -0.614 RESID 59 (Y): CB 38.591 38.591 38.182 0.409 RESID 59 (Y): H 8.699 8.699 8.216 0.483 RESID 60 (C): N 122.268 122.268 117.049 5.219 RESID 60 (C): HA 4.317 4.317 4.610 -0.293 RESID 60 (C): C 176.011 176.011 176.759 -0.748 RESID 60 (C): CA 64.499 64.499 60.956 3.543 RESID 60 (C): CB 30.203 30.203 25.799 4.404 RESID 60 (C): H 8.432 8.432 7.953 0.479 RESID 61 (R): N 116.449 116.449 119.305 -2.856 RESID 61 (R): HA 3.895 3.895 3.925 -0.030 RESID 61 (R): C 176.965 176.965 177.530 -0.565 RESID 61 (R): CA 58.336 58.336 58.704 -0.368 RESID 61 (R): CB 29.771 29.771 29.951 -0.180 RESID 61 (R): H 7.265 7.265 7.601 -0.336 RESID 62 (Y): N 117.341 117.341 115.918 1.423 RESID 62 (Y): HA 4.469 4.469 4.264 0.205 RESID 62 (Y): C 175.562 175.562 176.854 -1.292 RESID 62 (Y): CA 58.566 58.566 60.142 -1.576 RESID 62 (Y): CB 39.182 39.182 39.544 -0.362 RESID 62 (Y): H 7.259 7.259 7.541 -0.282 RESID 63 (Q): N 121.663 121.663 117.640 4.023 RESID 63 (Q): HA 4.210 4.210 4.535 -0.325 RESID 63 (Q): C 173.076 173.076 175.004 -1.928 RESID 63 (Q): CA 54.492 54.492 54.786 -0.294 RESID 63 (Q): CB 29.401 29.401 31.579 -2.178 RESID 63 (Q): H 7.856 7.856 7.701 0.155 RESID 64 (K): N 127.668 127.668 125.309 2.359 RESID 64 (K): HA 4.301 4.301 4.093 0.208 RESID 64 (K): C 177.301 177.301 176.058 1.243 RESID 64 (K): CA 58.182 58.182 57.314 0.868 RESID 64 (K): CB 32.514 32.514 32.503 0.011 RESID 64 (K): H 8.204 8.204 8.636 -0.432 RESID 65 (D): N 131.040 131.040 122.842 8.198 RESID 65 (D): C 174.529 174.529 177.010 -2.481 RESID 65 (D): CA 53.232 53.232 53.833 -0.601 RESID 65 (D): CB 41.222 41.222 40.631 0.591 RESID 65 (D): H 8.677 8.677 8.402 0.275 RESID 66 (L): N 125.688 125.688 120.341 5.347 RESID 66 (L): HA 4.088 4.088 4.021 0.067 RESID 66 (L): C 178.676 178.676 177.038 1.638 RESID 66 (L): CA 57.836 57.836 55.936 1.900 RESID 66 (L): CB 43.196 43.196 41.571 1.625 RESID 66 (L): H 8.733 8.733 7.947 0.786 RESID 67 (A): N 119.916 119.916 120.769 -0.853 RESID 67 (A): C 180.513 180.513 178.636 1.877 RESID 67 (A): CA 55.151 55.151 53.767 1.384 RESID 67 (A): CB 18.118 18.118 18.894 -0.776 RESID 67 (A): H 8.076 8.076 7.639 0.437 RESID 68 (I): N 119.735 119.735 115.209 4.526 RESID 68 (I): HA 3.659 3.659 3.730 -0.071 RESID 68 (I): C 177.647 177.647 176.592 1.055 RESID 68 (I): CA 63.267 63.267 63.532 -0.265 RESID 68 (I): CB 37.338 37.338 37.595 -0.257 RESID 68 (I): H 7.342 7.342 7.108 0.234 RESID 69 (H): N 119.542 119.542 119.840 -0.298 RESID 69 (H): HA 4.303 4.303 4.254 0.049 RESID 69 (H): CA 59.224 59.224 56.114 3.110 RESID 69 (H): CB 28.569 28.569 30.252 -1.683 RESID 69 (H): H 6.608 6.608 7.974 -1.366 RESID 84 (G): C 174.391 174.391 173.904 0.487 RESID 84 (G): CA 45.472 45.472 45.121 0.351 RESID 85 (T): N 112.734 112.734 114.703 -1.969 RESID 85 (T): C 175.056 175.056 175.609 -0.553 RESID 85 (T): CA 61.980 61.980 61.895 0.085 RESID 85 (T): CB 69.868 69.868 69.460 0.408 RESID 85 (T): H 8.012 8.012 8.086 -0.074 RESID 86 (G): N 111.173 111.173 108.332 2.841 RESID 86 (G): C 172.909 172.909 173.599 -0.690 RESID 86 (G): CA 45.268 45.268 44.588 0.680 RESID 86 (G): H 8.276 8.276 8.648 -0.372 N HA C CA CB H RESID 5 (V): 2.981 -0.145 ----- 0.691 -1.142 0.364 RESID 6 (P): ----- 0.131 0.341 -1.777 -0.095 ----- RESID 7 (Y): 6.540 -0.273 ----- -0.412 -2.405 0.311 RESID 8 (P): ----- -0.244 0.118 -0.383 -0.368 ----- RESID 9 (D): 4.097 0.016 ----- -2.324 1.995 -0.356 RESID 10 (P): ----- 0.100 -0.690 -0.821 0.206 ----- RESID 11 (L): 3.426 0.058 -0.080 -1.433 -0.181 0.299 RESID 12 (E): 9.688 -0.270 ----- 0.567 1.230 0.223 RESID 13 (P): ----- -0.187 -1.257 -0.786 -0.109 ----- RESID 14 (R): 3.056 0.048 ----- -1.418 0.290 0.096 RESID 15 (G): 4.339 ----- -0.677 -0.401 ----- 0.543 RESID 16 (G): -2.513 ----- -2.213 -0.166 ----- -0.287 RESID 17 (K): -1.478 -0.218 -1.980 -3.120 2.545 -0.390 RESID 18 (H): -2.535 ----- -0.317 -1.827 0.107 ----- RESID 19 (I): 8.956 0.086 -0.460 -1.425 3.128 0.353 RESID 20 (C): 0.148 0.367 -1.913 -1.301 2.255 0.166 RESID 21 (A): 5.136 -0.035 0.620 0.177 0.913 0.006 RESID 22 (I): 1.604 -0.270 -0.250 0.604 -1.860 0.400 RESID 23 (C): -3.917 ----- 0.490 -1.836 2.814 -1.082 RESID 24 (G): 5.774 ----- -0.523 0.107 ----- -1.073 RESID 25 (N): 1.871 -0.201 -0.447 -0.624 0.426 -0.713 RESID 26 (N): -0.165 -0.086 -1.193 -1.994 0.041 0.121 RESID 27 (A): 4.328 ----- -0.777 -0.732 0.322 -0.111 RESID 28 (E): -5.029 -0.032 0.659 -0.544 0.961 0.339 RESID 29 (D): -1.176 0.138 -0.637 2.460 0.880 -0.306 RESID 30 (Y): -1.611 ----- ----- -2.237 3.696 -0.988 RESID 31 (K): ----- ----- 1.530 ----- ----- ----- RESID 32 (H): -0.652 -0.805 -2.920 -2.673 2.635 -0.726 RESID 33 (T): -2.047 -0.017 -0.214 -2.587 0.187 0.186 RESID 34 (D): -0.233 0.126 -1.877 -3.394 -0.112 -0.350 RESID 35 (M): 2.855 0.140 -1.831 -2.212 -0.096 -0.001 RESID 36 (D): 6.996 -0.362 2.378 0.920 -2.468 0.367 RESID 37 (L): -1.007 -0.088 0.416 -0.093 -0.794 -0.128 RESID 38 (T): -6.271 -0.206 1.120 0.470 0.602 -0.051 RESID 39 (Y): -5.740 ----- 0.731 -0.611 -1.032 -0.833 RESID 40 (T): -8.565 ----- 1.414 1.115 0.323 0.200 RESID 41 (D): -4.398 -0.125 0.612 0.458 1.303 -0.242 RESID 42 (R): -3.705 -0.048 0.278 0.488 -0.007 0.149 RESID 43 (D): -5.970 -0.014 -0.557 0.536 -0.193 -0.278 RESID 44 (Y): -4.823 0.158 -0.479 -1.486 -0.281 -0.597 RESID 45 (K): 2.531 ----- ----- -0.393 1.382 -0.258 RESID 47 (C): 2.143 ----- ----- ----- ----- 0.071 RESID 48 (E): ----- ----- 4.235 ----- ----- ----- RESID 49 (S): 5.073 ----- -0.218 3.461 -1.778 0.427 RESID 50 (Y): -9.663 ----- 0.844 1.130 -3.184 -2.167 RESID 51 (H): 0.772 -0.909 0.002 2.918 -2.871 -2.692 RESID 52 (K): 3.565 ----- 2.104 0.939 -1.167 -0.759 RESID 53 (C): -0.313 ----- 3.895 6.561 1.350 0.156 RESID 54 (S): -9.763 -0.472 1.498 0.085 1.206 -0.998 RESID 55 (D): 1.401 0.083 1.140 1.213 0.972 -0.427 RESID 56 (L): -0.990 0.021 -1.197 -1.305 0.937 -0.283 RESID 57 (C): 6.732 -0.483 2.180 1.595 2.076 -0.840 RESID 58 (Q): 5.611 -0.122 0.498 0.831 -0.438 0.548 RESID 59 (Y): 5.087 -0.081 1.451 -0.614 0.409 0.483 RESID 60 (C): 5.219 -0.293 -0.748 3.543 4.404 0.479 RESID 61 (R): -2.856 -0.030 -0.565 -0.368 -0.180 -0.336 RESID 62 (Y): 1.423 0.205 -1.292 -1.576 -0.362 -0.282 RESID 63 (Q): 4.023 -0.325 -1.928 -0.294 -2.178 0.155 RESID 64 (K): 2.359 0.208 1.243 0.868 0.011 -0.432 RESID 65 (D): 8.198 ----- -2.481 -0.601 0.591 0.275 RESID 66 (L): 5.347 0.067 1.638 1.900 1.625 0.786 RESID 67 (A): -0.853 ----- 1.877 1.384 -0.776 0.437 RESID 68 (I): 4.526 -0.071 1.055 -0.265 -0.257 0.234 RESID 69 (H): -0.298 0.049 ----- 3.110 -1.683 -1.366 RESID 84 (G): ----- ----- 0.487 0.351 ----- ----- RESID 85 (T): -1.969 ----- -0.553 0.085 0.408 -0.074 RESID 86 (G): 2.841 ----- -0.690 0.680 ----- -0.372 DATA CS_STAT_INFO N RMS: 4.582 ppm Count: 60 Average Difference: -0.835 +/- 4.543 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 56 Average Difference: 0.074 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 1.430 ppm Count: 59 Average Difference: -0.071 +/- 1.440 ppm DATA CS_STAT_INFO CA RMS: 1.722 ppm Count: 65 Average Difference: 0.074 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 60 Average Difference: -0.266 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 59 Average Difference: 0.197 +/- 0.644 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.318 0.073 RESID 4 (P): C 176.097 176.097 175.649 0.448 RESID 4 (P): CA 62.965 62.965 63.231 -0.266 RESID 4 (P): CB 31.902 31.902 32.113 -0.211 RESID 5 (V): N 121.993 121.993 121.455 0.538 RESID 5 (V): HA 4.341 4.341 4.279 0.062 RESID 5 (V): CA 59.763 59.763 59.276 0.487 RESID 5 (V): CB 32.567 32.567 31.539 1.028 RESID 5 (V): H 8.149 8.149 8.122 0.027 RESID 6 (P): HA 4.256 4.256 4.104 0.152 RESID 6 (P): C 176.167 176.167 176.234 -0.067 RESID 6 (P): CA 63.138 63.138 63.729 -0.591 RESID 6 (P): CB 31.877 31.877 31.529 0.348 RESID 7 (Y): N 121.107 121.107 118.324 2.783 RESID 7 (Y): HA 4.443 4.443 4.638 -0.195 RESID 7 (Y): CA 55.602 55.602 54.943 0.659 RESID 7 (Y): CB 38.212 38.212 36.732 1.480 RESID 7 (Y): H 7.945 7.945 6.555 1.390 RESID 8 (P): HA 4.288 4.288 4.419 -0.131 RESID 8 (P): C 176.122 176.122 175.759 0.363 RESID 8 (P): CA 62.983 62.983 62.853 0.130 RESID 8 (P): CB 31.913 31.913 32.640 -0.727 RESID 9 (D): N 122.332 122.332 118.617 3.715 RESID 9 (D): HA 4.466 4.466 4.885 -0.419 RESID 9 (D): CA 52.317 52.317 52.664 -0.347 RESID 9 (D): CB 41.371 41.371 40.650 0.721 RESID 9 (D): H 8.204 8.204 8.381 -0.177 RESID 10 (P): HA 4.309 4.309 4.427 -0.118 RESID 10 (P): C 177.003 177.003 177.082 -0.079 RESID 10 (P): CA 63.635 63.635 64.278 -0.643 RESID 10 (P): CB 32.207 32.207 31.844 0.363 RESID 11 (L): N 120.566 120.566 117.097 3.469 RESID 11 (L): HA 4.221 4.221 4.150 0.071 RESID 11 (L): C 177.277 177.277 176.859 0.418 RESID 11 (L): CA 54.938 54.938 55.443 -0.505 RESID 11 (L): CB 41.908 41.908 42.319 -0.411 RESID 11 (L): H 8.295 8.295 7.827 0.468 RESID 12 (E): N 122.415 122.415 114.799 7.616 RESID 12 (E): HA 4.384 4.384 4.154 0.230 RESID 12 (E): CA 54.384 54.384 55.909 -1.525 RESID 12 (E): CB 29.988 29.988 27.776 2.212 RESID 12 (E): H 7.857 7.857 7.944 -0.087 RESID 13 (P): HA 4.249 4.249 4.391 -0.142 RESID 13 (P): C 177.132 177.132 177.074 0.058 RESID 13 (P): CA 63.458 63.458 63.098 0.360 RESID 13 (P): CB 31.862 31.862 32.347 -0.485 RESID 14 (R): N 121.214 121.214 123.518 -2.304 RESID 14 (R): HA 4.159 4.159 4.093 0.066 RESID 14 (R): CA 56.162 56.162 57.414 -1.252 RESID 14 (R): CB 30.632 30.632 30.527 0.104 RESID 14 (R): H 8.337 8.337 8.552 -0.215 RESID 15 (G): N 109.686 109.686 106.394 3.292 RESID 15 (G): C 174.130 174.130 173.250 0.880 RESID 15 (G): CA 45.312 45.312 44.522 0.790 RESID 15 (G): H 8.280 8.280 7.844 0.436 RESID 16 (G): N 108.011 108.011 105.894 2.117 RESID 16 (G): C 172.056 172.056 173.668 -1.612 RESID 16 (G): CA 44.895 44.895 45.170 -0.275 RESID 16 (G): H 7.764 7.764 8.318 -0.554 RESID 17 (K): N 117.049 117.049 122.338 -5.289 RESID 17 (K): HA 4.135 4.135 4.131 0.004 RESID 17 (K): C 175.259 175.259 177.234 -1.975 RESID 17 (K): CA 53.914 53.914 58.798 -4.884 RESID 17 (K): CB 35.219 35.219 32.784 2.435 RESID 17 (K): H 7.347 7.347 8.832 -1.485 RESID 18 (H): N 120.426 120.426 116.040 4.386 RESID 18 (H): C 175.419 175.419 175.176 0.243 RESID 18 (H): CA 57.086 57.086 58.054 -0.968 RESID 18 (H): CB 30.492 30.492 30.298 0.194 RESID 19 (I): N 126.193 126.193 116.666 9.527 RESID 19 (I): HA 4.454 4.454 4.288 0.166 RESID 19 (I): C 175.138 175.138 175.043 0.095 RESID 19 (I): CA 59.189 59.189 59.312 -0.123 RESID 19 (I): CB 41.816 41.816 37.482 4.334 RESID 19 (I): H 8.180 8.180 7.888 0.292 RESID 20 (C): N 127.805 127.805 127.269 0.536 RESID 20 (C): HA 4.915 4.915 4.468 0.447 RESID 20 (C): C 174.996 174.996 176.323 -1.327 RESID 20 (C): CA 57.370 57.370 59.211 -1.841 RESID 20 (C): CB 32.008 32.008 29.568 2.440 RESID 20 (C): H 8.382 8.382 8.661 -0.279 RESID 21 (A): N 135.406 135.406 130.403 5.003 RESID 21 (A): HA 4.162 4.162 4.275 -0.113 RESID 21 (A): C 177.885 177.885 177.602 0.283 RESID 21 (A): CA 54.492 54.492 54.434 0.058 RESID 21 (A): CB 19.625 19.625 18.843 0.782 RESID 21 (A): H 8.742 8.742 8.852 -0.110 RESID 22 (I): N 119.063 119.063 116.303 2.760 RESID 22 (I): HA 3.861 3.861 4.123 -0.262 RESID 22 (I): C 176.914 176.914 177.192 -0.278 RESID 22 (I): CA 63.218 63.218 62.742 0.475 RESID 22 (I): CB 37.371 37.371 39.181 -1.810 RESID 22 (I): H 8.150 8.150 7.438 0.712 RESID 23 (C): N 114.362 114.362 118.204 -3.842 RESID 23 (C): C 176.216 176.216 176.241 -0.025 RESID 23 (C): CA 57.878 57.878 59.860 -1.982 RESID 23 (C): CB 30.456 30.456 26.745 3.711 RESID 23 (C): H 7.238 7.238 8.133 -0.895 RESID 24 (G): N 111.898 111.898 109.270 2.628 RESID 24 (G): C 173.367 173.367 173.972 -0.605 RESID 24 (G): CA 46.222 46.222 46.096 0.126 RESID 24 (G): H 7.566 7.566 8.342 -0.776 RESID 25 (N): N 117.684 117.684 116.352 1.332 RESID 25 (N): HA 4.763 4.763 4.831 -0.068 RESID 25 (N): C 174.631 174.631 173.803 0.828 RESID 25 (N): CA 51.901 51.901 52.460 -0.559 RESID 25 (N): CB 40.666 40.666 39.787 0.879 RESID 25 (N): H 7.781 7.781 8.169 -0.388 RESID 26 (N): N 118.294 118.294 119.021 -0.727 RESID 26 (N): HA 4.570 4.570 4.765 -0.195 RESID 26 (N): C 175.502 175.502 174.971 0.531 RESID 26 (N): CA 53.980 53.980 53.166 0.814 RESID 26 (N): CB 38.066 38.066 39.181 -1.115 RESID 26 (N): H 8.562 8.562 7.845 0.717 RESID 27 (A): N 126.538 126.538 121.787 4.751 RESID 27 (A): C 177.920 177.920 175.364 2.556 RESID 27 (A): CA 53.567 53.567 53.402 0.165 RESID 27 (A): CB 18.852 18.852 17.540 1.312 RESID 27 (A): H 8.217 8.217 8.699 -0.482 RESID 28 (E): N 112.911 112.911 117.250 -4.339 RESID 28 (E): HA 4.099 4.099 4.239 -0.140 RESID 28 (E): C 177.423 177.423 174.841 2.582 RESID 28 (E): CA 57.783 57.783 56.634 1.149 RESID 28 (E): CB 30.926 30.926 30.959 -0.033 RESID 28 (E): H 8.608 8.608 8.571 0.037 RESID 29 (D): N 116.209 116.209 119.210 -3.001 RESID 29 (D): HA 4.434 4.434 4.448 -0.014 RESID 29 (D): C 174.486 174.486 175.461 -0.975 RESID 29 (D): CA 55.349 55.349 54.116 1.233 RESID 29 (D): CB 42.596 42.596 41.606 0.990 RESID 29 (D): H 7.272 7.272 8.195 -0.923 RESID 30 (Y): N 116.344 116.344 121.512 -5.168 RESID 30 (Y): CA 57.018 57.018 58.109 -1.091 RESID 30 (Y): CB 43.459 43.459 39.174 4.285 RESID 30 (Y): H 7.281 7.281 8.425 -1.144 RESID 31 (K): C 177.018 177.018 176.009 1.009 RESID 32 (H): N 116.170 116.170 118.349 -2.179 RESID 32 (H): HA 3.802 3.802 4.585 -0.783 RESID 32 (H): C 173.979 173.979 176.937 -2.958 RESID 32 (H): CA 55.136 55.136 59.040 -3.904 RESID 32 (H): CB 33.128 33.128 31.038 2.090 RESID 32 (H): H 7.691 7.691 8.101 -0.410 RESID 33 (T): N 108.605 108.605 110.804 -2.199 RESID 33 (T): HA 4.424 4.424 4.300 0.124 RESID 33 (T): C 175.107 175.107 174.839 0.268 RESID 33 (T): CA 60.218 60.218 63.634 -3.416 RESID 33 (T): CB 69.476 69.476 68.831 0.645 RESID 33 (T): H 8.051 8.051 8.165 -0.114 RESID 34 (D): N 121.404 121.404 120.079 1.325 RESID 34 (D): HA 4.590 4.590 4.588 0.002 RESID 34 (D): C 175.334 175.334 175.885 -0.551 RESID 34 (D): CA 53.564 53.564 55.712 -2.148 RESID 34 (D): CB 40.420 40.420 40.765 -0.345 RESID 34 (D): H 7.973 7.973 8.514 -0.541 RESID 35 (M): N 119.898 119.898 118.145 1.753 RESID 35 (M): HA 4.398 4.398 4.674 -0.276 RESID 35 (M): C 174.846 174.846 174.737 0.109 RESID 35 (M): CA 55.631 55.631 54.184 1.447 RESID 35 (M): CB 33.382 33.382 36.313 -2.931 RESID 35 (M): H 7.585 7.585 7.412 0.173 RESID 36 (D): N 123.631 123.631 122.373 1.258 RESID 36 (D): HA 4.486 4.486 4.617 -0.131 RESID 36 (D): C 176.456 176.456 175.765 0.691 RESID 36 (D): CA 54.279 54.279 54.174 0.105 RESID 36 (D): CB 41.156 41.156 40.217 0.939 RESID 36 (D): H 8.360 8.360 8.483 -0.123 RESID 37 (L): N 123.812 123.812 125.958 -2.146 RESID 37 (L): HA 4.303 4.303 4.504 -0.201 RESID 37 (L): C 177.554 177.554 178.055 -0.501 RESID 37 (L): CA 55.317 55.317 55.077 0.240 RESID 37 (L): CB 41.945 41.945 42.702 -0.756 RESID 37 (L): H 8.224 8.224 8.280 -0.056 RESID 38 (T): N 113.723 113.723 115.685 -1.962 RESID 38 (T): HA 4.153 4.153 4.049 0.104 RESID 38 (T): C 174.786 174.786 175.244 -0.458 RESID 38 (T): CA 62.673 62.673 65.074 -2.401 RESID 38 (T): CB 69.792 69.792 68.904 0.888 RESID 38 (T): H 8.321 8.321 8.452 -0.131 RESID 39 (Y): N 121.098 121.098 122.415 -1.317 RESID 39 (Y): C 175.992 175.992 176.014 -0.022 RESID 39 (Y): CA 58.083 58.083 56.881 1.202 RESID 39 (Y): CB 38.309 38.309 36.986 1.323 RESID 39 (Y): H 7.920 7.920 8.109 -0.189 RESID 40 (T): N 113.380 113.380 116.176 -2.796 RESID 40 (T): C 174.356 174.356 174.725 -0.369 RESID 40 (T): CA 61.801 61.801 63.573 -1.772 RESID 40 (T): CB 69.965 69.965 69.190 0.775 RESID 40 (T): H 7.885 7.885 7.792 0.093 RESID 41 (D): N 121.537 121.537 122.055 -0.518 RESID 41 (D): HA 4.468 4.468 4.661 -0.193 RESID 41 (D): C 176.338 176.338 175.446 0.892 RESID 41 (D): CA 54.674 54.674 54.224 0.451 RESID 41 (D): CB 40.996 40.996 41.157 -0.161 RESID 41 (D): H 8.184 8.184 8.433 -0.249 RESID 42 (R): N 119.745 119.745 125.232 -5.487 RESID 42 (R): HA 4.171 4.171 4.415 -0.244 RESID 42 (R): C 175.906 175.906 174.614 1.292 RESID 42 (R): CA 56.644 56.644 55.128 1.516 RESID 42 (R): CB 30.788 30.788 31.805 -1.017 RESID 42 (R): H 7.997 7.997 8.317 -0.320 RESID 43 (D): N 119.314 119.314 124.067 -4.753 RESID 43 (D): HA 4.503 4.503 4.530 -0.027 RESID 43 (D): C 175.599 175.599 175.645 -0.046 RESID 43 (D): CA 54.368 54.368 54.329 0.039 RESID 43 (D): CB 41.071 41.071 41.081 -0.010 RESID 43 (D): H 8.181 8.181 8.378 -0.197 RESID 44 (Y): N 120.178 120.178 123.490 -3.312 RESID 44 (Y): HA 4.324 4.324 4.570 -0.246 RESID 44 (Y): C 175.321 175.321 176.628 -1.307 RESID 44 (Y): CA 58.553 58.553 57.963 0.590 RESID 44 (Y): CB 38.614 38.614 39.794 -1.179 RESID 44 (Y): H 7.806 7.806 8.611 -0.805 RESID 45 (K): N 123.353 123.353 122.706 0.647 RESID 45 (K): CA 55.745 55.745 58.007 -2.262 RESID 45 (K): CB 33.789 33.789 32.615 1.174 RESID 45 (K): H 7.731 7.731 8.705 -0.974 RESID 47 (C): N 125.060 125.060 117.561 7.499 RESID 47 (C): H 8.811 8.811 8.163 0.648 RESID 48 (E): C 178.473 178.473 174.928 3.545 RESID 49 (S): N 120.359 120.359 116.984 3.375 RESID 49 (S): C 172.276 172.276 171.813 0.463 RESID 49 (S): CA 61.125 61.125 58.172 2.953 RESID 49 (S): CB 63.224 63.224 63.944 -0.720 RESID 49 (S): H 8.737 8.737 7.999 0.738 RESID 50 (Y): N 110.556 110.556 121.731 -11.175 RESID 50 (Y): C 175.624 175.624 175.095 0.529 RESID 50 (Y): CA 59.205 59.205 57.625 1.580 RESID 50 (Y): CB 38.197 38.197 41.245 -3.048 RESID 50 (Y): H 6.326 6.326 8.060 -1.734 RESID 51 (H): N 119.871 119.871 119.085 0.786 RESID 51 (H): HA 3.757 3.757 4.784 -1.027 RESID 51 (H): C 176.588 176.588 175.887 0.701 RESID 51 (H): CA 59.323 59.323 55.750 3.573 RESID 51 (H): CB 27.514 27.514 30.339 -2.825 RESID 51 (H): H 5.890 5.890 8.702 -2.812 RESID 52 (K): N 122.505 122.505 120.400 2.105 RESID 52 (K): C 178.958 178.958 177.342 1.616 RESID 52 (K): CA 58.922 58.922 58.434 0.488 RESID 52 (K): CB 31.291 31.291 32.500 -1.209 RESID 52 (K): H 7.660 7.660 8.506 -0.846 RESID 53 (C): N 117.268 117.268 117.988 -0.720 RESID 53 (C): C 179.241 179.241 175.666 3.575 RESID 53 (C): CA 64.802 64.802 57.855 6.947 RESID 53 (C): CB 30.906 30.906 27.542 3.364 RESID 53 (C): H 8.256 8.256 7.930 0.326 RESID 54 (S): N 111.716 111.716 117.300 -5.584 RESID 54 (S): HA 3.839 3.839 4.453 -0.614 RESID 54 (S): C 175.922 175.922 174.208 1.714 RESID 54 (S): CA 60.263 60.263 58.621 1.642 RESID 54 (S): CB 64.120 64.120 62.048 2.072 RESID 54 (S): H 7.671 7.671 8.522 -0.851 RESID 55 (D): N 119.056 119.056 125.898 -6.842 RESID 55 (D): HA 4.295 4.295 4.317 -0.022 RESID 55 (D): C 178.101 178.101 177.991 0.110 RESID 55 (D): CA 57.387 57.387 57.043 0.344 RESID 55 (D): CB 40.315 40.315 41.025 -0.710 RESID 55 (D): H 7.438 7.438 8.169 -0.731 RESID 56 (L): N 118.324 118.324 117.948 0.376 RESID 56 (L): HA 4.168 4.168 4.157 0.011 RESID 56 (L): C 176.250 176.250 177.332 -1.082 RESID 56 (L): CA 55.333 55.333 56.211 -0.878 RESID 56 (L): CB 43.173 43.173 42.022 1.151 RESID 56 (L): H 7.565 7.565 7.582 -0.017 RESID 57 (C): N 124.095 124.095 118.433 5.662 RESID 57 (C): HA 4.255 4.255 4.549 -0.294 RESID 57 (C): C 177.371 177.371 175.530 1.841 RESID 57 (C): CA 59.255 59.255 57.776 1.479 RESID 57 (C): CB 30.128 30.128 27.313 2.815 RESID 57 (C): H 7.265 7.265 7.830 -0.565 RESID 58 (Q): N 131.839 131.839 129.055 2.784 RESID 58 (Q): HA 3.923 3.923 4.057 -0.134 RESID 58 (Q): C 178.435 178.435 177.187 1.248 RESID 58 (Q): CA 59.288 59.288 58.460 0.828 RESID 58 (Q): CB 28.195 28.195 28.397 -0.202 RESID 58 (Q): H 9.451 9.451 9.010 0.441 RESID 59 (Y): N 124.026 124.026 120.518 3.508 RESID 59 (Y): HA 4.429 4.429 4.590 -0.161 RESID 59 (Y): C 178.722 178.722 177.060 1.662 RESID 59 (Y): CA 60.295 60.295 61.220 -0.925 RESID 59 (Y): CB 38.591 38.591 38.849 -0.258 RESID 59 (Y): H 8.699 8.699 8.138 0.561 RESID 60 (C): N 122.268 122.268 116.346 5.922 RESID 60 (C): HA 4.317 4.317 4.696 -0.379 RESID 60 (C): C 176.011 176.011 175.830 0.181 RESID 60 (C): CA 64.499 64.499 61.039 3.459 RESID 60 (C): CB 30.203 30.203 26.247 3.956 RESID 60 (C): H 8.432 8.432 7.868 0.564 RESID 61 (R): N 116.449 116.449 118.183 -1.734 RESID 61 (R): HA 3.895 3.895 3.977 -0.082 RESID 61 (R): C 176.965 176.965 177.783 -0.818 RESID 61 (R): CA 58.336 58.336 58.619 -0.283 RESID 61 (R): CB 29.771 29.771 29.959 -0.188 RESID 61 (R): H 7.265 7.265 7.786 -0.521 RESID 62 (Y): N 117.341 117.341 116.505 0.836 RESID 62 (Y): HA 4.469 4.469 4.417 0.052 RESID 62 (Y): C 175.562 175.562 176.626 -1.064 RESID 62 (Y): CA 58.566 58.566 60.493 -1.927 RESID 62 (Y): CB 39.182 39.182 39.513 -0.331 RESID 62 (Y): H 7.259 7.259 7.644 -0.385 RESID 63 (Q): N 121.663 121.663 117.529 4.134 RESID 63 (Q): HA 4.210 4.210 4.602 -0.392 RESID 63 (Q): C 173.076 173.076 175.034 -1.958 RESID 63 (Q): CA 54.492 54.492 54.886 -0.394 RESID 63 (Q): CB 29.401 29.401 31.891 -2.490 RESID 63 (Q): H 7.856 7.856 7.817 0.039 RESID 64 (K): N 127.668 127.668 125.909 1.759 RESID 64 (K): HA 4.301 4.301 4.144 0.158 RESID 64 (K): C 177.301 177.301 176.107 1.194 RESID 64 (K): CA 58.182 58.182 57.507 0.675 RESID 64 (K): CB 32.514 32.514 32.504 0.010 RESID 64 (K): H 8.204 8.204 8.689 -0.485 RESID 65 (D): N 131.040 131.040 124.622 6.418 RESID 65 (D): C 174.529 174.529 176.933 -2.404 RESID 65 (D): CA 53.232 53.232 53.910 -0.678 RESID 65 (D): CB 41.222 41.222 40.784 0.438 RESID 65 (D): H 8.677 8.677 8.418 0.259 RESID 66 (L): N 125.688 125.688 120.953 4.735 RESID 66 (L): HA 4.088 4.088 4.100 -0.012 RESID 66 (L): C 178.676 178.676 178.180 0.496 RESID 66 (L): CA 57.836 57.836 56.320 1.516 RESID 66 (L): CB 43.196 43.196 41.319 1.877 RESID 66 (L): H 8.733 8.733 8.061 0.672 RESID 67 (A): N 119.916 119.916 123.411 -3.495 RESID 67 (A): C 180.513 180.513 179.425 1.088 RESID 67 (A): CA 55.151 55.151 54.779 0.372 RESID 67 (A): CB 18.118 18.118 18.470 -0.352 RESID 67 (A): H 8.076 8.076 8.029 0.047 RESID 68 (I): N 119.735 119.735 115.662 4.073 RESID 68 (I): HA 3.659 3.659 3.550 0.109 RESID 68 (I): C 177.647 177.647 177.792 -0.145 RESID 68 (I): CA 63.267 63.267 64.765 -1.498 RESID 68 (I): CB 37.338 37.338 37.008 0.330 RESID 68 (I): H 7.342 7.342 7.234 0.108 RESID 69 (H): N 119.542 119.542 119.012 0.530 RESID 69 (H): HA 4.303 4.303 4.092 0.211 RESID 69 (H): CA 59.224 59.224 58.484 0.739 RESID 69 (H): CB 28.569 28.569 30.442 -1.873 RESID 69 (H): H 6.608 6.608 8.184 -1.576 RESID 84 (G): C 174.391 174.391 174.358 0.033 RESID 84 (G): CA 45.472 45.472 45.624 -0.152 RESID 85 (T): N 112.734 112.734 112.167 0.567 RESID 85 (T): C 175.056 175.056 176.202 -1.146 RESID 85 (T): CA 61.980 61.980 61.907 0.073 RESID 85 (T): CB 69.868 69.868 69.892 -0.024 RESID 85 (T): H 8.012 8.012 7.535 0.477 RESID 86 (G): N 111.173 111.173 109.522 1.651 RESID 86 (G): C 172.909 172.909 172.988 -0.079 RESID 86 (G): CA 45.268 45.268 45.454 -0.186 RESID 86 (G): H 8.276 8.276 9.022 -0.746 N HA C CA CB H RESID 5 (V): 0.538 0.062 ----- 0.487 1.028 0.027 RESID 6 (P): ----- 0.152 -0.067 -0.591 0.348 ----- RESID 7 (Y): 2.783 -0.195 ----- 0.659 1.480 1.390 RESID 8 (P): ----- -0.131 0.363 0.130 -0.727 ----- RESID 9 (D): 3.715 -0.419 ----- -0.347 0.721 -0.177 RESID 10 (P): ----- -0.118 -0.079 -0.643 0.363 ----- RESID 11 (L): 3.469 0.071 0.418 -0.505 -0.411 0.468 RESID 12 (E): 7.616 0.230 ----- -1.525 2.212 -0.087 RESID 13 (P): ----- -0.142 0.058 0.360 -0.485 ----- RESID 14 (R): -2.304 0.066 ----- -1.252 0.104 -0.215 RESID 15 (G): 3.292 ----- 0.880 0.790 ----- 0.436 RESID 16 (G): 2.117 ----- -1.612 -0.275 ----- -0.554 RESID 17 (K): -5.289 0.004 -1.975 -4.884 2.435 -1.485 RESID 18 (H): 4.386 ----- 0.243 -0.968 0.194 ----- RESID 19 (I): 9.527 0.166 0.095 -0.123 4.334 0.292 RESID 20 (C): 0.536 0.447 -1.327 -1.841 2.440 -0.279 RESID 21 (A): 5.003 -0.113 0.283 0.058 0.782 -0.110 RESID 22 (I): 2.760 -0.262 -0.278 0.475 -1.810 0.712 RESID 23 (C): -3.842 ----- -0.025 -1.982 3.711 -0.895 RESID 24 (G): 2.628 ----- -0.605 0.126 ----- -0.776 RESID 25 (N): 1.332 -0.068 0.828 -0.559 0.879 -0.388 RESID 26 (N): -0.727 -0.195 0.531 0.814 -1.115 0.717 RESID 27 (A): 4.751 ----- 2.556 0.165 1.312 -0.482 RESID 28 (E): -4.339 -0.140 2.582 1.149 -0.033 0.037 RESID 29 (D): -3.001 -0.014 -0.975 1.233 0.990 -0.923 RESID 30 (Y): -5.168 ----- ----- -1.091 4.285 -1.144 RESID 31 (K): ----- ----- 1.009 ----- ----- ----- RESID 32 (H): -2.179 -0.783 -2.958 -3.904 2.090 -0.410 RESID 33 (T): -2.199 0.124 0.268 -3.416 0.645 -0.114 RESID 34 (D): 1.325 0.002 -0.551 -2.148 -0.345 -0.541 RESID 35 (M): 1.753 -0.276 0.109 1.447 -2.931 0.173 RESID 36 (D): 1.258 -0.131 0.691 0.105 0.939 -0.123 RESID 37 (L): -2.146 -0.201 -0.501 0.240 -0.756 -0.056 RESID 38 (T): -1.962 0.104 -0.458 -2.401 0.888 -0.131 RESID 39 (Y): -1.317 ----- -0.022 1.202 1.323 -0.189 RESID 40 (T): -2.796 ----- -0.369 -1.772 0.775 0.093 RESID 41 (D): -0.518 -0.193 0.892 0.451 -0.161 -0.249 RESID 42 (R): -5.487 -0.244 1.292 1.516 -1.017 -0.320 RESID 43 (D): -4.753 -0.027 -0.046 0.039 -0.010 -0.197 RESID 44 (Y): -3.312 -0.246 -1.307 0.590 -1.179 -0.805 RESID 45 (K): 0.647 ----- ----- -2.262 1.174 -0.974 RESID 47 (C): 7.499 ----- ----- ----- ----- 0.648 RESID 48 (E): ----- ----- 3.545 ----- ----- ----- RESID 49 (S): 3.375 ----- 0.463 2.953 -0.720 0.738 RESID 50 (Y): -11.175 ----- 0.529 1.580 -3.048 -1.734 RESID 51 (H): 0.786 -1.027 0.701 3.573 -2.825 -2.812 RESID 52 (K): 2.105 ----- 1.616 0.488 -1.209 -0.846 RESID 53 (C): -0.720 ----- 3.575 6.947 3.364 0.326 RESID 54 (S): -5.584 -0.614 1.714 1.642 2.072 -0.851 RESID 55 (D): -6.842 -0.022 0.110 0.344 -0.710 -0.731 RESID 56 (L): 0.376 0.011 -1.082 -0.878 1.151 -0.017 RESID 57 (C): 5.662 -0.294 1.841 1.479 2.815 -0.565 RESID 58 (Q): 2.784 -0.134 1.248 0.828 -0.202 0.441 RESID 59 (Y): 3.508 -0.161 1.662 -0.925 -0.258 0.561 RESID 60 (C): 5.922 -0.379 0.181 3.459 3.956 0.564 RESID 61 (R): -1.734 -0.082 -0.818 -0.283 -0.188 -0.521 RESID 62 (Y): 0.836 0.052 -1.064 -1.927 -0.331 -0.385 RESID 63 (Q): 4.134 -0.392 -1.958 -0.394 -2.490 0.039 RESID 64 (K): 1.759 0.158 1.194 0.675 0.010 -0.485 RESID 65 (D): 6.418 ----- -2.404 -0.678 0.438 0.259 RESID 66 (L): 4.735 -0.012 0.496 1.516 1.877 0.672 RESID 67 (A): -3.495 ----- 1.088 0.372 -0.352 0.047 RESID 68 (I): 4.073 0.109 -0.145 -1.498 0.330 0.108 RESID 69 (H): 0.530 0.211 ----- 0.739 -1.873 -1.576 RESID 84 (G): ----- ----- 0.033 -0.152 ----- ----- RESID 85 (T): 0.567 ----- -1.146 0.073 -0.024 0.477 RESID 86 (G): 1.651 ----- -0.079 -0.186 ----- -0.746 DATA CS_STAT_INFO N RMS: 4.012 ppm Count: 60 Average Difference: -0.588 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 56 Average Difference: 0.106 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 1.283 ppm Count: 59 Average Difference: -0.198 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 65 Average Difference: 0.015 +/- 1.759 ppm DATA CS_STAT_INFO CB RMS: 1.720 ppm Count: 60 Average Difference: -0.434 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.737 ppm Count: 59 Average Difference: 0.232 +/- 0.705 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.320 0.071 RESID 4 (P): C 176.097 176.097 175.590 0.507 RESID 4 (P): CA 62.965 62.965 63.462 -0.497 RESID 4 (P): CB 31.902 31.902 31.999 -0.097 RESID 5 (V): N 121.993 121.993 121.961 0.032 RESID 5 (V): HA 4.341 4.341 4.303 0.038 RESID 5 (V): CA 59.763 59.763 60.638 -0.875 RESID 5 (V): CB 32.567 32.567 31.523 1.044 RESID 5 (V): H 8.149 8.149 8.008 0.141 RESID 6 (P): HA 4.256 4.256 4.135 0.121 RESID 6 (P): C 176.167 176.167 176.704 -0.537 RESID 6 (P): CA 63.138 63.138 63.808 -0.670 RESID 6 (P): CB 31.877 31.877 31.382 0.495 RESID 7 (Y): N 121.107 121.107 119.662 1.445 RESID 7 (Y): HA 4.443 4.443 4.561 -0.118 RESID 7 (Y): CA 55.602 55.602 55.745 -0.143 RESID 7 (Y): CB 38.212 38.212 36.075 2.137 RESID 7 (Y): H 7.945 7.945 6.779 1.166 RESID 8 (P): HA 4.288 4.288 4.440 -0.152 RESID 8 (P): C 176.122 176.122 175.653 0.469 RESID 8 (P): CA 62.983 62.983 63.033 -0.050 RESID 8 (P): CB 31.913 31.913 32.582 -0.669 RESID 9 (D): N 122.332 122.332 117.547 4.785 RESID 9 (D): HA 4.466 4.466 4.816 -0.350 RESID 9 (D): CA 52.317 52.317 52.826 -0.509 RESID 9 (D): CB 41.371 41.371 41.351 0.020 RESID 9 (D): H 8.204 8.204 8.412 -0.208 RESID 10 (P): HA 4.309 4.309 4.308 0.001 RESID 10 (P): C 177.003 177.003 177.685 -0.682 RESID 10 (P): CA 63.635 63.635 64.516 -0.881 RESID 10 (P): CB 32.207 32.207 32.024 0.183 RESID 11 (L): N 120.566 120.566 115.519 5.047 RESID 11 (L): HA 4.221 4.221 4.086 0.135 RESID 11 (L): C 177.277 177.277 177.001 0.276 RESID 11 (L): CA 54.938 54.938 55.783 -0.845 RESID 11 (L): CB 41.908 41.908 41.833 0.075 RESID 11 (L): H 8.295 8.295 7.596 0.699 RESID 12 (E): N 122.415 122.415 115.163 7.252 RESID 12 (E): HA 4.384 4.384 4.099 0.285 RESID 12 (E): CA 54.384 54.384 56.036 -1.652 RESID 12 (E): CB 29.988 29.988 27.948 2.040 RESID 12 (E): H 7.857 7.857 7.625 0.232 RESID 13 (P): HA 4.249 4.249 4.198 0.051 RESID 13 (P): C 177.132 177.132 178.180 -1.048 RESID 13 (P): CA 63.458 63.458 65.071 -1.613 RESID 13 (P): CB 31.862 31.862 31.803 0.059 RESID 14 (R): N 121.214 121.214 117.025 4.189 RESID 14 (R): HA 4.159 4.159 4.163 -0.004 RESID 14 (R): CA 56.162 56.162 57.343 -1.181 RESID 14 (R): CB 30.632 30.632 30.259 0.373 RESID 14 (R): H 8.337 8.337 8.315 0.022 RESID 15 (G): N 109.686 109.686 105.639 4.047 RESID 15 (G): C 174.130 174.130 174.964 -0.834 RESID 15 (G): CA 45.312 45.312 45.220 0.092 RESID 15 (G): H 8.280 8.280 7.762 0.518 RESID 16 (G): N 108.011 108.011 109.787 -1.776 RESID 16 (G): C 172.056 172.056 174.864 -2.808 RESID 16 (G): CA 44.895 44.895 45.736 -0.841 RESID 16 (G): H 7.764 7.764 8.664 -0.900 RESID 17 (K): N 117.049 117.049 118.939 -1.890 RESID 17 (K): HA 4.135 4.135 4.007 0.128 RESID 17 (K): C 175.259 175.259 177.271 -2.012 RESID 17 (K): CA 53.914 53.914 58.703 -4.790 RESID 17 (K): CB 35.219 35.219 32.395 2.824 RESID 17 (K): H 7.347 7.347 8.202 -0.855 RESID 18 (H): N 120.426 120.426 116.112 4.314 RESID 18 (H): C 175.419 175.419 174.846 0.573 RESID 18 (H): CA 57.086 57.086 57.407 -0.321 RESID 18 (H): CB 30.492 30.492 30.253 0.239 RESID 19 (I): N 126.193 126.193 117.143 9.050 RESID 19 (I): HA 4.454 4.454 4.426 0.028 RESID 19 (I): C 175.138 175.138 174.873 0.265 RESID 19 (I): CA 59.189 59.189 59.619 -0.430 RESID 19 (I): CB 41.816 41.816 39.297 2.519 RESID 19 (I): H 8.180 8.180 7.093 1.087 RESID 20 (C): N 127.805 127.805 126.950 0.855 RESID 20 (C): HA 4.915 4.915 4.509 0.406 RESID 20 (C): C 174.996 174.996 176.046 -1.050 RESID 20 (C): CA 57.370 57.370 58.630 -1.260 RESID 20 (C): CB 32.008 32.008 29.486 2.522 RESID 20 (C): H 8.382 8.382 8.820 -0.438 RESID 21 (A): N 135.406 135.406 129.458 5.948 RESID 21 (A): HA 4.162 4.162 4.275 -0.113 RESID 21 (A): C 177.885 177.885 177.559 0.326 RESID 21 (A): CA 54.492 54.492 54.279 0.213 RESID 21 (A): CB 19.625 19.625 18.922 0.703 RESID 21 (A): H 8.742 8.742 8.814 -0.072 RESID 22 (I): N 119.063 119.063 116.619 2.444 RESID 22 (I): HA 3.861 3.861 4.151 -0.290 RESID 22 (I): C 176.914 176.914 177.118 -0.204 RESID 22 (I): CA 63.218 63.218 62.327 0.891 RESID 22 (I): CB 37.371 37.371 39.344 -1.974 RESID 22 (I): H 8.150 8.150 7.472 0.678 RESID 23 (C): N 114.362 114.362 117.111 -2.749 RESID 23 (C): C 176.216 176.216 175.867 0.349 RESID 23 (C): CA 57.878 57.878 59.206 -1.327 RESID 23 (C): CB 30.456 30.456 26.701 3.755 RESID 23 (C): H 7.238 7.238 8.318 -1.080 RESID 24 (G): N 111.898 111.898 106.997 4.901 RESID 24 (G): C 173.367 173.367 173.870 -0.503 RESID 24 (G): CA 46.222 46.222 47.075 -0.853 RESID 24 (G): H 7.566 7.566 8.411 -0.845 RESID 25 (N): N 117.684 117.684 114.825 2.859 RESID 25 (N): HA 4.763 4.763 5.020 -0.257 RESID 25 (N): C 174.631 174.631 174.534 0.097 RESID 25 (N): CA 51.901 51.901 52.480 -0.579 RESID 25 (N): CB 40.666 40.666 38.620 2.046 RESID 25 (N): H 7.781 7.781 8.580 -0.799 RESID 26 (N): N 118.294 118.294 118.062 0.232 RESID 26 (N): HA 4.570 4.570 4.824 -0.254 RESID 26 (N): C 175.502 175.502 175.787 -0.285 RESID 26 (N): CA 53.980 53.980 53.110 0.870 RESID 26 (N): CB 38.066 38.066 38.002 0.064 RESID 26 (N): H 8.562 8.562 8.454 0.108 RESID 27 (A): N 126.538 126.538 123.551 2.987 RESID 27 (A): C 177.920 177.920 179.150 -1.230 RESID 27 (A): CA 53.567 53.567 54.617 -1.050 RESID 27 (A): CB 18.852 18.852 18.716 0.136 RESID 27 (A): H 8.217 8.217 8.186 0.031 RESID 28 (E): N 112.911 112.911 117.632 -4.721 RESID 28 (E): HA 4.099 4.099 3.903 0.196 RESID 28 (E): C 177.423 177.423 176.811 0.612 RESID 28 (E): CA 57.783 57.783 59.253 -1.470 RESID 28 (E): CB 30.926 30.926 29.337 1.589 RESID 28 (E): H 8.608 8.608 8.903 -0.295 RESID 29 (D): N 116.209 116.209 114.699 1.510 RESID 29 (D): HA 4.434 4.434 4.596 -0.162 RESID 29 (D): C 174.486 174.486 175.652 -1.166 RESID 29 (D): CA 55.349 55.349 54.631 0.718 RESID 29 (D): CB 42.596 42.596 42.205 0.391 RESID 29 (D): H 7.272 7.272 8.421 -1.149 RESID 30 (Y): N 116.344 116.344 122.040 -5.696 RESID 30 (Y): CA 57.018 57.018 57.857 -0.839 RESID 30 (Y): CB 43.459 43.459 36.961 6.498 RESID 30 (Y): H 7.281 7.281 8.153 -0.872 RESID 31 (K): C 177.018 177.018 176.058 0.960 RESID 32 (H): N 116.170 116.170 117.337 -1.167 RESID 32 (H): HA 3.802 3.802 4.562 -0.760 RESID 32 (H): C 173.979 173.979 177.473 -3.494 RESID 32 (H): CA 55.136 55.136 59.088 -3.952 RESID 32 (H): CB 33.128 33.128 30.544 2.584 RESID 32 (H): H 7.691 7.691 7.930 -0.239 RESID 33 (T): N 108.605 108.605 112.026 -3.421 RESID 33 (T): HA 4.424 4.424 4.233 0.191 RESID 33 (T): C 175.107 175.107 174.625 0.482 RESID 33 (T): CA 60.218 60.218 64.161 -3.943 RESID 33 (T): CB 69.476 69.476 68.868 0.608 RESID 33 (T): H 8.051 8.051 7.723 0.328 RESID 34 (D): N 121.404 121.404 120.266 1.138 RESID 34 (D): HA 4.590 4.590 4.550 0.040 RESID 34 (D): C 175.334 175.334 176.043 -0.709 RESID 34 (D): CA 53.564 53.564 55.781 -2.217 RESID 34 (D): CB 40.420 40.420 40.719 -0.299 RESID 34 (D): H 7.973 7.973 8.175 -0.202 RESID 35 (M): N 119.898 119.898 118.731 1.167 RESID 35 (M): HA 4.398 4.398 4.484 -0.086 RESID 35 (M): C 174.846 174.846 176.240 -1.394 RESID 35 (M): CA 55.631 55.631 55.074 0.557 RESID 35 (M): CB 33.382 33.382 33.129 0.253 RESID 35 (M): H 7.585 7.585 7.328 0.257 RESID 36 (D): N 123.631 123.631 125.098 -1.467 RESID 36 (D): HA 4.486 4.486 4.627 -0.141 RESID 36 (D): C 176.456 176.456 175.491 0.965 RESID 36 (D): CA 54.279 54.279 54.319 -0.040 RESID 36 (D): CB 41.156 41.156 40.195 0.961 RESID 36 (D): H 8.360 8.360 8.559 -0.199 RESID 37 (L): N 123.812 123.812 127.098 -3.286 RESID 37 (L): HA 4.303 4.303 4.781 -0.478 RESID 37 (L): C 177.554 177.554 177.028 0.526 RESID 37 (L): CA 55.317 55.317 54.263 1.054 RESID 37 (L): CB 41.945 41.945 44.091 -2.146 RESID 37 (L): H 8.224 8.224 7.852 0.372 RESID 38 (T): N 113.723 113.723 116.112 -2.389 RESID 38 (T): HA 4.153 4.153 4.083 0.070 RESID 38 (T): C 174.786 174.786 175.331 -0.545 RESID 38 (T): CA 62.673 62.673 63.464 -0.791 RESID 38 (T): CB 69.792 69.792 68.845 0.947 RESID 38 (T): H 8.321 8.321 8.476 -0.155 RESID 39 (Y): N 121.098 121.098 119.940 1.158 RESID 39 (Y): C 175.992 175.992 176.816 -0.824 RESID 39 (Y): CA 58.083 58.083 59.698 -1.615 RESID 39 (Y): CB 38.309 38.309 37.428 0.881 RESID 39 (Y): H 7.920 7.920 7.828 0.092 RESID 40 (T): N 113.380 113.380 113.359 0.021 RESID 40 (T): C 174.356 174.356 173.997 0.359 RESID 40 (T): CA 61.801 61.801 62.172 -0.371 RESID 40 (T): CB 69.965 69.965 67.544 2.421 RESID 40 (T): H 7.885 7.885 7.894 -0.009 RESID 41 (D): N 121.537 121.537 126.024 -4.487 RESID 41 (D): HA 4.468 4.468 4.623 -0.155 RESID 41 (D): C 176.338 176.338 176.214 0.124 RESID 41 (D): CA 54.674 54.674 54.562 0.112 RESID 41 (D): CB 40.996 40.996 41.642 -0.647 RESID 41 (D): H 8.184 8.184 8.047 0.137 RESID 42 (R): N 119.745 119.745 121.458 -1.713 RESID 42 (R): HA 4.171 4.171 4.338 -0.167 RESID 42 (R): C 175.906 175.906 175.660 0.246 RESID 42 (R): CA 56.644 56.644 55.797 0.847 RESID 42 (R): CB 30.788 30.788 30.885 -0.097 RESID 42 (R): H 7.997 7.997 8.284 -0.287 RESID 43 (D): N 119.314 119.314 121.125 -1.811 RESID 43 (D): HA 4.503 4.503 4.535 -0.032 RESID 43 (D): C 175.599 175.599 176.594 -0.995 RESID 43 (D): CA 54.368 54.368 54.165 0.203 RESID 43 (D): CB 41.071 41.071 41.436 -0.365 RESID 43 (D): H 8.181 8.181 8.480 -0.299 RESID 44 (Y): N 120.178 120.178 123.589 -3.411 RESID 44 (Y): HA 4.324 4.324 4.303 0.021 RESID 44 (Y): C 175.321 175.321 176.873 -1.552 RESID 44 (Y): CA 58.553 58.553 59.789 -1.236 RESID 44 (Y): CB 38.614 38.614 38.806 -0.192 RESID 44 (Y): H 7.806 7.806 8.677 -0.871 RESID 45 (K): N 123.353 123.353 118.737 4.616 RESID 45 (K): CA 55.745 55.745 57.307 -1.562 RESID 45 (K): CB 33.789 33.789 32.775 1.014 RESID 45 (K): H 7.731 7.731 8.187 -0.456 RESID 47 (C): N 125.060 125.060 119.530 5.530 RESID 47 (C): H 8.811 8.811 7.965 0.846 RESID 48 (E): C 178.473 178.473 176.996 1.477 RESID 49 (S): N 120.359 120.359 118.876 1.483 RESID 49 (S): C 172.276 172.276 174.460 -2.184 RESID 49 (S): CA 61.125 61.125 60.286 0.839 RESID 49 (S): CB 63.224 63.224 63.724 -0.500 RESID 49 (S): H 8.737 8.737 8.620 0.117 RESID 50 (Y): N 110.556 110.556 114.909 -4.353 RESID 50 (Y): C 175.624 175.624 173.150 2.474 RESID 50 (Y): CA 59.205 59.205 57.866 1.339 RESID 50 (Y): CB 38.197 38.197 40.892 -2.695 RESID 50 (Y): H 6.326 6.326 7.497 -1.171 RESID 51 (H): N 119.871 119.871 117.582 2.289 RESID 51 (H): HA 3.757 3.757 5.183 -1.426 RESID 51 (H): C 176.588 176.588 175.141 1.447 RESID 51 (H): CA 59.323 59.323 55.225 4.098 RESID 51 (H): CB 27.514 27.514 30.030 -2.516 RESID 51 (H): H 5.890 5.890 8.814 -2.924 RESID 52 (K): N 122.505 122.505 120.512 1.993 RESID 52 (K): C 178.958 178.958 176.550 2.408 RESID 52 (K): CA 58.922 58.922 58.744 0.178 RESID 52 (K): CB 31.291 31.291 33.003 -1.712 RESID 52 (K): H 7.660 7.660 8.147 -0.487 RESID 53 (C): N 117.268 117.268 112.882 4.386 RESID 53 (C): C 179.241 179.241 173.383 5.858 RESID 53 (C): CA 64.802 64.802 58.106 6.696 RESID 53 (C): CB 30.906 30.906 31.212 -0.306 RESID 53 (C): H 8.256 8.256 7.900 0.356 RESID 54 (S): N 111.716 111.716 117.928 -6.212 RESID 54 (S): HA 3.839 3.839 4.112 -0.273 RESID 54 (S): C 175.922 175.922 174.487 1.435 RESID 54 (S): CA 60.263 60.263 59.425 0.838 RESID 54 (S): CB 64.120 64.120 62.651 1.470 RESID 54 (S): H 7.671 7.671 8.679 -1.008 RESID 55 (D): N 119.056 119.056 122.146 -3.090 RESID 55 (D): HA 4.295 4.295 4.346 -0.050 RESID 55 (D): C 178.101 178.101 178.101 0.000 RESID 55 (D): CA 57.387 57.387 56.707 0.680 RESID 55 (D): CB 40.315 40.315 40.752 -0.437 RESID 55 (D): H 7.438 7.438 8.623 -1.185 RESID 56 (L): N 118.324 118.324 118.783 -0.459 RESID 56 (L): HA 4.168 4.168 4.059 0.109 RESID 56 (L): C 176.250 176.250 176.909 -0.659 RESID 56 (L): CA 55.333 55.333 56.588 -1.255 RESID 56 (L): CB 43.173 43.173 41.844 1.329 RESID 56 (L): H 7.565 7.565 7.697 -0.132 RESID 57 (C): N 124.095 124.095 118.047 6.048 RESID 57 (C): HA 4.255 4.255 4.545 -0.290 RESID 57 (C): C 177.371 177.371 175.497 1.874 RESID 57 (C): CA 59.255 59.255 57.979 1.276 RESID 57 (C): CB 30.128 30.128 27.091 3.037 RESID 57 (C): H 7.265 7.265 7.696 -0.431 RESID 58 (Q): N 131.839 131.839 127.950 3.889 RESID 58 (Q): HA 3.923 3.923 4.122 -0.199 RESID 58 (Q): C 178.435 178.435 177.889 0.546 RESID 58 (Q): CA 59.288 59.288 58.607 0.681 RESID 58 (Q): CB 28.195 28.195 28.804 -0.609 RESID 58 (Q): H 9.451 9.451 9.017 0.434 RESID 59 (Y): N 124.026 124.026 120.037 3.989 RESID 59 (Y): HA 4.429 4.429 4.515 -0.086 RESID 59 (Y): C 178.722 178.722 177.053 1.669 RESID 59 (Y): CA 60.295 60.295 61.388 -1.093 RESID 59 (Y): CB 38.591 38.591 38.590 0.001 RESID 59 (Y): H 8.699 8.699 8.329 0.370 RESID 60 (C): N 122.268 122.268 116.826 5.442 RESID 60 (C): HA 4.317 4.317 4.705 -0.388 RESID 60 (C): C 176.011 176.011 176.383 -0.372 RESID 60 (C): CA 64.499 64.499 61.166 3.333 RESID 60 (C): CB 30.203 30.203 26.004 4.199 RESID 60 (C): H 8.432 8.432 7.864 0.568 RESID 61 (R): N 116.449 116.449 118.083 -1.634 RESID 61 (R): HA 3.895 3.895 3.982 -0.087 RESID 61 (R): C 176.965 176.965 177.950 -0.985 RESID 61 (R): CA 58.336 58.336 59.206 -0.870 RESID 61 (R): CB 29.771 29.771 30.061 -0.290 RESID 61 (R): H 7.265 7.265 7.690 -0.425 RESID 62 (Y): N 117.341 117.341 116.630 0.711 RESID 62 (Y): HA 4.469 4.469 4.335 0.134 RESID 62 (Y): C 175.562 175.562 177.127 -1.565 RESID 62 (Y): CA 58.566 58.566 59.834 -1.268 RESID 62 (Y): CB 39.182 39.182 39.546 -0.364 RESID 62 (Y): H 7.259 7.259 7.505 -0.246 RESID 63 (Q): N 121.663 121.663 117.708 3.955 RESID 63 (Q): HA 4.210 4.210 4.580 -0.370 RESID 63 (Q): C 173.076 173.076 174.929 -1.853 RESID 63 (Q): CA 54.492 54.492 54.743 -0.251 RESID 63 (Q): CB 29.401 29.401 31.577 -2.176 RESID 63 (Q): H 7.856 7.856 8.135 -0.279 RESID 64 (K): N 127.668 127.668 125.445 2.223 RESID 64 (K): HA 4.301 4.301 4.169 0.132 RESID 64 (K): C 177.301 177.301 175.906 1.395 RESID 64 (K): CA 58.182 58.182 57.451 0.731 RESID 64 (K): CB 32.514 32.514 32.328 0.186 RESID 64 (K): H 8.204 8.204 8.711 -0.507 RESID 65 (D): N 131.040 131.040 124.078 6.962 RESID 65 (D): C 174.529 174.529 177.087 -2.558 RESID 65 (D): CA 53.232 53.232 54.083 -0.851 RESID 65 (D): CB 41.222 41.222 41.164 0.058 RESID 65 (D): H 8.677 8.677 8.440 0.237 RESID 66 (L): N 125.688 125.688 120.945 4.743 RESID 66 (L): HA 4.088 4.088 3.994 0.094 RESID 66 (L): C 178.676 178.676 177.392 1.284 RESID 66 (L): CA 57.836 57.836 56.249 1.587 RESID 66 (L): CB 43.196 43.196 41.380 1.816 RESID 66 (L): H 8.733 8.733 8.054 0.679 RESID 67 (A): N 119.916 119.916 121.102 -1.186 RESID 67 (A): C 180.513 180.513 178.740 1.773 RESID 67 (A): CA 55.151 55.151 54.182 0.969 RESID 67 (A): CB 18.118 18.118 18.771 -0.653 RESID 67 (A): H 8.076 8.076 7.564 0.512 RESID 68 (I): N 119.735 119.735 115.144 4.591 RESID 68 (I): HA 3.659 3.659 3.775 -0.116 RESID 68 (I): C 177.647 177.647 176.122 1.525 RESID 68 (I): CA 63.267 63.267 63.699 -0.432 RESID 68 (I): CB 37.338 37.338 37.524 -0.186 RESID 68 (I): H 7.342 7.342 7.125 0.217 RESID 69 (H): N 119.542 119.542 121.643 -2.101 RESID 69 (H): HA 4.303 4.303 4.505 -0.202 RESID 69 (H): CA 59.224 59.224 55.331 3.893 RESID 69 (H): CB 28.569 28.569 30.603 -2.034 RESID 69 (H): H 6.608 6.608 8.121 -1.513 RESID 84 (G): C 174.391 174.391 176.386 -1.995 RESID 84 (G): CA 45.472 45.472 47.383 -1.911 RESID 85 (T): N 112.734 112.734 114.779 -2.045 RESID 85 (T): C 175.056 175.056 175.995 -0.939 RESID 85 (T): CA 61.980 61.980 63.228 -1.248 RESID 85 (T): CB 69.868 69.868 68.192 1.676 RESID 85 (T): H 8.012 8.012 7.952 0.060 RESID 86 (G): N 111.173 111.173 109.414 1.759 RESID 86 (G): C 172.909 172.909 174.406 -1.497 RESID 86 (G): CA 45.268 45.268 45.494 -0.226 RESID 86 (G): H 8.276 8.276 7.685 0.591 N HA C CA CB H RESID 5 (V): 0.032 0.038 ----- -0.875 1.044 0.141 RESID 6 (P): ----- 0.121 -0.537 -0.670 0.495 ----- RESID 7 (Y): 1.445 -0.118 ----- -0.143 2.137 1.166 RESID 8 (P): ----- -0.152 0.469 -0.050 -0.669 ----- RESID 9 (D): 4.785 -0.350 ----- -0.509 0.020 -0.208 RESID 10 (P): ----- 0.001 -0.682 -0.881 0.183 ----- RESID 11 (L): 5.047 0.135 0.276 -0.845 0.075 0.699 RESID 12 (E): 7.252 0.285 ----- -1.652 2.040 0.232 RESID 13 (P): ----- 0.051 -1.048 -1.613 0.059 ----- RESID 14 (R): 4.189 -0.004 ----- -1.181 0.373 0.022 RESID 15 (G): 4.047 ----- -0.834 0.092 ----- 0.518 RESID 16 (G): -1.776 ----- -2.808 -0.841 ----- -0.900 RESID 17 (K): -1.890 0.128 -2.012 -4.790 2.824 -0.855 RESID 18 (H): 4.314 ----- 0.573 -0.321 0.239 ----- RESID 19 (I): 9.050 0.028 0.265 -0.430 2.519 1.087 RESID 20 (C): 0.855 0.406 -1.050 -1.260 2.522 -0.438 RESID 21 (A): 5.948 -0.113 0.326 0.213 0.703 -0.072 RESID 22 (I): 2.444 -0.290 -0.204 0.891 -1.974 0.678 RESID 23 (C): -2.749 ----- 0.349 -1.327 3.755 -1.080 RESID 24 (G): 4.901 ----- -0.503 -0.853 ----- -0.845 RESID 25 (N): 2.859 -0.257 0.097 -0.579 2.046 -0.799 RESID 26 (N): 0.232 -0.254 -0.285 0.870 0.064 0.108 RESID 27 (A): 2.987 ----- -1.230 -1.050 0.136 0.031 RESID 28 (E): -4.721 0.196 0.612 -1.470 1.589 -0.295 RESID 29 (D): 1.510 -0.162 -1.166 0.718 0.391 -1.149 RESID 30 (Y): -5.696 ----- ----- -0.839 6.498 -0.872 RESID 31 (K): ----- ----- 0.960 ----- ----- ----- RESID 32 (H): -1.167 -0.760 -3.494 -3.952 2.584 -0.239 RESID 33 (T): -3.421 0.191 0.482 -3.943 0.608 0.328 RESID 34 (D): 1.138 0.040 -0.709 -2.217 -0.299 -0.202 RESID 35 (M): 1.167 -0.086 -1.394 0.557 0.253 0.257 RESID 36 (D): -1.467 -0.141 0.965 -0.040 0.961 -0.199 RESID 37 (L): -3.286 -0.478 0.526 1.054 -2.146 0.372 RESID 38 (T): -2.389 0.070 -0.545 -0.791 0.947 -0.155 RESID 39 (Y): 1.158 ----- -0.824 -1.615 0.881 0.092 RESID 40 (T): 0.021 ----- 0.359 -0.371 2.421 -0.009 RESID 41 (D): -4.487 -0.155 0.124 0.112 -0.647 0.137 RESID 42 (R): -1.713 -0.167 0.246 0.847 -0.097 -0.287 RESID 43 (D): -1.811 -0.032 -0.995 0.203 -0.365 -0.299 RESID 44 (Y): -3.411 0.021 -1.552 -1.236 -0.192 -0.871 RESID 45 (K): 4.616 ----- ----- -1.562 1.014 -0.456 RESID 47 (C): 5.530 ----- ----- ----- ----- 0.846 RESID 48 (E): ----- ----- 1.477 ----- ----- ----- RESID 49 (S): 1.483 ----- -2.184 0.839 -0.500 0.117 RESID 50 (Y): -4.353 ----- 2.474 1.339 -2.695 -1.171 RESID 51 (H): 2.289 -1.426 1.447 4.098 -2.516 -2.924 RESID 52 (K): 1.993 ----- 2.408 0.178 -1.712 -0.487 RESID 53 (C): 4.386 ----- 5.858 6.696 -0.306 0.356 RESID 54 (S): -6.212 -0.273 1.435 0.838 1.470 -1.008 RESID 55 (D): -3.090 -0.050 0.000 0.680 -0.437 -1.185 RESID 56 (L): -0.459 0.109 -0.659 -1.255 1.329 -0.132 RESID 57 (C): 6.048 -0.290 1.874 1.276 3.037 -0.431 RESID 58 (Q): 3.889 -0.199 0.546 0.681 -0.609 0.434 RESID 59 (Y): 3.989 -0.086 1.669 -1.093 0.001 0.370 RESID 60 (C): 5.442 -0.388 -0.372 3.333 4.199 0.568 RESID 61 (R): -1.634 -0.087 -0.985 -0.870 -0.290 -0.425 RESID 62 (Y): 0.711 0.134 -1.565 -1.268 -0.364 -0.246 RESID 63 (Q): 3.955 -0.370 -1.853 -0.251 -2.176 -0.279 RESID 64 (K): 2.223 0.132 1.395 0.731 0.186 -0.507 RESID 65 (D): 6.962 ----- -2.558 -0.851 0.058 0.237 RESID 66 (L): 4.743 0.094 1.284 1.587 1.816 0.679 RESID 67 (A): -1.186 ----- 1.773 0.969 -0.653 0.512 RESID 68 (I): 4.591 -0.116 1.525 -0.432 -0.186 0.217 RESID 69 (H): -2.101 -0.202 ----- 3.893 -2.034 -1.513 RESID 84 (G): ----- ----- -1.995 -1.911 ----- ----- RESID 85 (T): -2.045 ----- -0.939 -1.248 1.676 0.060 RESID 86 (G): 1.759 ----- -1.497 -0.226 ----- 0.591 DATA CS_STAT_INFO N RMS: 3.745 ppm Count: 60 Average Difference: -1.149 +/- 3.595 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 56 Average Difference: 0.080 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.519 ppm Count: 59 Average Difference: 0.071 +/- 1.530 ppm DATA CS_STAT_INFO CA RMS: 1.750 ppm Count: 65 Average Difference: 0.233 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 1.755 ppm Count: 60 Average Difference: -0.537 +/- 1.685 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 59 Average Difference: 0.164 +/- 0.703 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.438 -0.047 RESID 4 (P): C 176.097 176.097 176.435 -0.338 RESID 4 (P): CA 62.965 62.965 62.791 0.174 RESID 4 (P): CB 31.902 31.902 32.314 -0.412 RESID 5 (V): N 121.993 121.993 120.391 1.602 RESID 5 (V): HA 4.341 4.341 4.371 -0.030 RESID 5 (V): CA 59.763 59.763 60.326 -0.563 RESID 5 (V): CB 32.567 32.567 33.259 -0.692 RESID 5 (V): H 8.149 8.149 8.389 -0.240 RESID 6 (P): HA 4.256 4.256 4.337 -0.081 RESID 6 (P): C 176.167 176.167 176.255 -0.088 RESID 6 (P): CA 63.138 63.138 63.629 -0.491 RESID 6 (P): CB 31.877 31.877 31.702 0.175 RESID 7 (Y): N 121.107 121.107 119.032 2.075 RESID 7 (Y): HA 4.443 4.443 4.415 0.028 RESID 7 (Y): CA 55.602 55.602 57.117 -1.515 RESID 7 (Y): CB 38.212 38.212 37.270 0.942 RESID 7 (Y): H 7.945 7.945 8.254 -0.309 RESID 8 (P): HA 4.288 4.288 4.397 -0.109 RESID 8 (P): C 176.122 176.122 175.906 0.216 RESID 8 (P): CA 62.983 62.983 62.894 0.089 RESID 8 (P): CB 31.913 31.913 32.142 -0.229 RESID 9 (D): N 122.332 122.332 119.664 2.668 RESID 9 (D): HA 4.466 4.466 3.993 0.473 RESID 9 (D): CA 52.317 52.317 53.444 -1.127 RESID 9 (D): CB 41.371 41.371 40.305 1.066 RESID 9 (D): H 8.204 8.204 7.668 0.536 RESID 10 (P): HA 4.309 4.309 4.256 0.053 RESID 10 (P): C 177.003 177.003 177.186 -0.183 RESID 10 (P): CA 63.635 63.635 64.064 -0.430 RESID 10 (P): CB 32.207 32.207 31.756 0.451 RESID 11 (L): N 120.566 120.566 115.700 4.866 RESID 11 (L): HA 4.221 4.221 4.095 0.126 RESID 11 (L): C 177.277 177.277 176.957 0.320 RESID 11 (L): CA 54.938 54.938 55.789 -0.851 RESID 11 (L): CB 41.908 41.908 42.215 -0.307 RESID 11 (L): H 8.295 8.295 7.418 0.877 RESID 12 (E): N 122.415 122.415 114.561 7.854 RESID 12 (E): HA 4.384 4.384 4.091 0.293 RESID 12 (E): CA 54.384 54.384 56.122 -1.738 RESID 12 (E): CB 29.988 29.988 27.804 2.184 RESID 12 (E): H 7.857 7.857 8.148 -0.291 RESID 13 (P): HA 4.249 4.249 4.458 -0.209 RESID 13 (P): C 177.132 177.132 176.598 0.534 RESID 13 (P): CA 63.458 63.458 63.090 0.368 RESID 13 (P): CB 31.862 31.862 32.185 -0.323 RESID 14 (R): N 121.214 121.214 121.560 -0.346 RESID 14 (R): HA 4.159 4.159 4.388 -0.229 RESID 14 (R): CA 56.162 56.162 55.963 0.199 RESID 14 (R): CB 30.632 30.632 30.561 0.071 RESID 14 (R): H 8.337 8.337 8.357 -0.020 RESID 15 (G): N 109.686 109.686 109.120 0.566 RESID 15 (G): C 174.130 174.130 174.659 -0.529 RESID 15 (G): CA 45.312 45.312 44.533 0.779 RESID 15 (G): H 8.280 8.280 8.379 -0.099 RESID 16 (G): N 108.011 108.011 107.734 0.277 RESID 16 (G): C 172.056 172.056 174.703 -2.647 RESID 16 (G): CA 44.895 44.895 44.562 0.333 RESID 16 (G): H 7.764 7.764 8.439 -0.675 RESID 17 (K): N 117.049 117.049 123.144 -6.095 RESID 17 (K): HA 4.135 4.135 4.078 0.057 RESID 17 (K): C 175.259 175.259 177.217 -1.958 RESID 17 (K): CA 53.914 53.914 58.927 -5.013 RESID 17 (K): CB 35.219 35.219 32.741 2.478 RESID 17 (K): H 7.347 7.347 8.747 -1.400 RESID 18 (H): N 120.426 120.426 118.141 2.285 RESID 18 (H): C 175.419 175.419 174.706 0.713 RESID 18 (H): CA 57.086 57.086 58.197 -1.111 RESID 18 (H): CB 30.492 30.492 30.667 -0.175 RESID 19 (I): N 126.193 126.193 115.903 10.290 RESID 19 (I): HA 4.454 4.454 4.481 -0.027 RESID 19 (I): C 175.138 175.138 174.689 0.449 RESID 19 (I): CA 59.189 59.189 59.892 -0.703 RESID 19 (I): CB 41.816 41.816 39.074 2.742 RESID 19 (I): H 8.180 8.180 7.836 0.344 RESID 20 (C): N 127.805 127.805 127.217 0.588 RESID 20 (C): HA 4.915 4.915 4.661 0.254 RESID 20 (C): C 174.996 174.996 176.401 -1.405 RESID 20 (C): CA 57.370 57.370 58.236 -0.866 RESID 20 (C): CB 32.008 32.008 29.573 2.435 RESID 20 (C): H 8.382 8.382 8.637 -0.255 RESID 21 (A): N 135.406 135.406 128.911 6.495 RESID 21 (A): HA 4.162 4.162 4.184 -0.022 RESID 21 (A): C 177.885 177.885 178.056 -0.171 RESID 21 (A): CA 54.492 54.492 54.494 -0.002 RESID 21 (A): CB 19.625 19.625 18.735 0.890 RESID 21 (A): H 8.742 8.742 8.690 0.052 RESID 22 (I): N 119.063 119.063 116.598 2.465 RESID 22 (I): HA 3.861 3.861 4.051 -0.190 RESID 22 (I): C 176.914 176.914 177.176 -0.262 RESID 22 (I): CA 63.218 63.218 63.253 -0.035 RESID 22 (I): CB 37.371 37.371 39.456 -2.085 RESID 22 (I): H 8.150 8.150 7.547 0.603 RESID 23 (C): N 114.362 114.362 118.078 -3.716 RESID 23 (C): C 176.216 176.216 176.143 0.073 RESID 23 (C): CA 57.878 57.878 60.569 -2.691 RESID 23 (C): CB 30.456 30.456 27.259 3.197 RESID 23 (C): H 7.238 7.238 7.989 -0.751 RESID 24 (G): N 111.898 111.898 107.691 4.207 RESID 24 (G): C 173.367 173.367 174.285 -0.918 RESID 24 (G): CA 46.222 46.222 46.413 -0.191 RESID 24 (G): H 7.566 7.566 8.687 -1.121 RESID 25 (N): N 117.684 117.684 115.656 2.028 RESID 25 (N): HA 4.763 4.763 4.920 -0.157 RESID 25 (N): C 174.631 174.631 175.086 -0.455 RESID 25 (N): CA 51.901 51.901 53.114 -1.213 RESID 25 (N): CB 40.666 40.666 40.244 0.422 RESID 25 (N): H 7.781 7.781 8.502 -0.721 RESID 26 (N): N 118.294 118.294 118.336 -0.042 RESID 26 (N): HA 4.570 4.570 4.634 -0.064 RESID 26 (N): C 175.502 175.502 176.293 -0.791 RESID 26 (N): CA 53.980 53.980 55.540 -1.560 RESID 26 (N): CB 38.066 38.066 38.086 -0.020 RESID 26 (N): H 8.562 8.562 8.296 0.266 RESID 27 (A): N 126.538 126.538 122.125 4.413 RESID 27 (A): C 177.920 177.920 178.416 -0.496 RESID 27 (A): CA 53.567 53.567 54.356 -0.789 RESID 27 (A): CB 18.852 18.852 18.376 0.476 RESID 27 (A): H 8.217 8.217 8.063 0.154 RESID 28 (E): N 112.911 112.911 116.848 -3.937 RESID 28 (E): HA 4.099 4.099 4.072 0.027 RESID 28 (E): C 177.423 177.423 176.852 0.571 RESID 28 (E): CA 57.783 57.783 57.257 0.526 RESID 28 (E): CB 30.926 30.926 30.083 0.843 RESID 28 (E): H 8.608 8.608 8.289 0.319 RESID 29 (D): N 116.209 116.209 118.387 -2.178 RESID 29 (D): HA 4.434 4.434 4.357 0.077 RESID 29 (D): C 174.486 174.486 175.387 -0.901 RESID 29 (D): CA 55.349 55.349 52.861 2.488 RESID 29 (D): CB 42.596 42.596 41.955 0.642 RESID 29 (D): H 7.272 7.272 7.526 -0.254 RESID 30 (Y): N 116.344 116.344 117.632 -1.288 RESID 30 (Y): CA 57.018 57.018 58.500 -1.482 RESID 30 (Y): CB 43.459 43.459 39.466 3.993 RESID 30 (Y): H 7.281 7.281 7.807 -0.526 RESID 31 (K): C 177.018 177.018 175.584 1.434 RESID 32 (H): N 116.170 116.170 118.436 -2.266 RESID 32 (H): HA 3.802 3.802 4.645 -0.843 RESID 32 (H): C 173.979 173.979 176.598 -2.619 RESID 32 (H): CA 55.136 55.136 57.826 -2.690 RESID 32 (H): CB 33.128 33.128 29.789 3.339 RESID 32 (H): H 7.691 7.691 8.529 -0.838 RESID 33 (T): N 108.605 108.605 111.042 -2.437 RESID 33 (T): HA 4.424 4.424 4.264 0.160 RESID 33 (T): C 175.107 175.107 175.564 -0.457 RESID 33 (T): CA 60.218 60.218 64.666 -4.448 RESID 33 (T): CB 69.476 69.476 68.844 0.631 RESID 33 (T): H 8.051 8.051 8.126 -0.075 RESID 34 (D): N 121.404 121.404 121.300 0.104 RESID 34 (D): HA 4.590 4.590 4.498 0.092 RESID 34 (D): C 175.334 175.334 176.782 -1.448 RESID 34 (D): CA 53.564 53.564 56.274 -2.710 RESID 34 (D): CB 40.420 40.420 40.106 0.314 RESID 34 (D): H 7.973 7.973 8.431 -0.458 RESID 35 (M): N 119.898 119.898 116.853 3.045 RESID 35 (M): HA 4.398 4.398 4.310 0.088 RESID 35 (M): C 174.846 174.846 176.693 -1.847 RESID 35 (M): CA 55.631 55.631 56.719 -1.088 RESID 35 (M): CB 33.382 33.382 32.900 0.482 RESID 35 (M): H 7.585 7.585 7.382 0.203 RESID 36 (D): N 123.631 123.631 119.906 3.725 RESID 36 (D): HA 4.486 4.486 4.692 -0.206 RESID 36 (D): C 176.456 176.456 175.706 0.750 RESID 36 (D): CA 54.279 54.279 53.957 0.322 RESID 36 (D): CB 41.156 41.156 40.799 0.357 RESID 36 (D): H 8.360 8.360 7.832 0.528 RESID 37 (L): N 123.812 123.812 124.729 -0.917 RESID 37 (L): HA 4.303 4.303 4.311 -0.008 RESID 37 (L): C 177.554 177.554 177.360 0.194 RESID 37 (L): CA 55.317 55.317 55.221 0.096 RESID 37 (L): CB 41.945 41.945 42.244 -0.299 RESID 37 (L): H 8.224 8.224 8.291 -0.067 RESID 38 (T): N 113.723 113.723 113.811 -0.088 RESID 38 (T): HA 4.153 4.153 4.429 -0.276 RESID 38 (T): C 174.786 174.786 173.408 1.378 RESID 38 (T): CA 62.673 62.673 60.895 1.778 RESID 38 (T): CB 69.792 69.792 70.777 -0.985 RESID 38 (T): H 8.321 8.321 7.980 0.341 RESID 39 (Y): N 121.098 121.098 120.918 0.180 RESID 39 (Y): C 175.992 175.992 177.163 -1.171 RESID 39 (Y): CA 58.083 58.083 57.961 0.122 RESID 39 (Y): CB 38.309 38.309 39.147 -0.838 RESID 39 (Y): H 7.920 7.920 8.580 -0.660 RESID 40 (T): N 113.380 113.380 114.636 -1.256 RESID 40 (T): C 174.356 174.356 174.839 -0.483 RESID 40 (T): CA 61.801 61.801 64.366 -2.565 RESID 40 (T): CB 69.965 69.965 69.063 0.902 RESID 40 (T): H 7.885 7.885 8.380 -0.495 RESID 41 (D): N 121.537 121.537 122.817 -1.280 RESID 41 (D): HA 4.468 4.468 4.571 -0.103 RESID 41 (D): C 176.338 176.338 175.711 0.627 RESID 41 (D): CA 54.674 54.674 54.019 0.655 RESID 41 (D): CB 40.996 40.996 40.747 0.249 RESID 41 (D): H 8.184 8.184 8.297 -0.113 RESID 42 (R): N 119.745 119.745 124.643 -4.898 RESID 42 (R): HA 4.171 4.171 4.235 -0.064 RESID 42 (R): C 175.906 175.906 175.446 0.460 RESID 42 (R): CA 56.644 56.644 55.833 0.811 RESID 42 (R): CB 30.788 30.788 30.857 -0.069 RESID 42 (R): H 7.997 7.997 8.060 -0.063 RESID 43 (D): N 119.314 119.314 122.882 -3.568 RESID 43 (D): HA 4.503 4.503 4.608 -0.105 RESID 43 (D): C 175.599 175.599 175.724 -0.125 RESID 43 (D): CA 54.368 54.368 54.251 0.117 RESID 43 (D): CB 41.071 41.071 40.747 0.324 RESID 43 (D): H 8.181 8.181 8.370 -0.189 RESID 44 (Y): N 120.178 120.178 124.135 -3.957 RESID 44 (Y): HA 4.324 4.324 4.455 -0.131 RESID 44 (Y): C 175.321 175.321 176.598 -1.277 RESID 44 (Y): CA 58.553 58.553 58.261 0.292 RESID 44 (Y): CB 38.614 38.614 38.987 -0.373 RESID 44 (Y): H 7.806 7.806 8.388 -0.582 RESID 45 (K): N 123.353 123.353 124.488 -1.135 RESID 45 (K): CA 55.745 55.745 56.372 -0.627 RESID 45 (K): CB 33.789 33.789 32.812 0.977 RESID 45 (K): H 7.731 7.731 8.602 -0.871 RESID 47 (C): N 125.060 125.060 121.594 3.466 RESID 47 (C): H 8.811 8.811 7.937 0.874 RESID 48 (E): C 178.473 178.473 176.121 2.352 RESID 49 (S): N 120.359 120.359 121.975 -1.616 RESID 49 (S): C 172.276 172.276 173.482 -1.206 RESID 49 (S): CA 61.125 61.125 59.803 1.322 RESID 49 (S): CB 63.224 63.224 63.557 -0.333 RESID 49 (S): H 8.737 8.737 8.586 0.151 RESID 50 (Y): N 110.556 110.556 114.451 -3.895 RESID 50 (Y): C 175.624 175.624 173.262 2.362 RESID 50 (Y): CA 59.205 59.205 57.242 1.963 RESID 50 (Y): CB 38.197 38.197 41.654 -3.458 RESID 50 (Y): H 6.326 6.326 7.772 -1.446 RESID 51 (H): N 119.871 119.871 116.555 3.316 RESID 51 (H): HA 3.757 3.757 5.080 -1.323 RESID 51 (H): C 176.588 176.588 176.049 0.539 RESID 51 (H): CA 59.323 59.323 55.453 3.870 RESID 51 (H): CB 27.514 27.514 30.170 -2.656 RESID 51 (H): H 5.890 5.890 8.466 -2.576 RESID 52 (K): N 122.505 122.505 120.303 2.202 RESID 52 (K): C 178.958 178.958 177.004 1.954 RESID 52 (K): CA 58.922 58.922 58.773 0.149 RESID 52 (K): CB 31.291 31.291 32.556 -1.265 RESID 52 (K): H 7.660 7.660 8.416 -0.756 RESID 53 (C): N 117.268 117.268 116.079 1.189 RESID 53 (C): C 179.241 179.241 175.796 3.445 RESID 53 (C): CA 64.802 64.802 57.155 7.647 RESID 53 (C): CB 30.906 30.906 30.807 0.099 RESID 53 (C): H 8.256 8.256 7.840 0.416 RESID 54 (S): N 111.716 111.716 116.603 -4.887 RESID 54 (S): HA 3.839 3.839 4.214 -0.375 RESID 54 (S): C 175.922 175.922 174.911 1.011 RESID 54 (S): CA 60.263 60.263 60.617 -0.354 RESID 54 (S): CB 64.120 64.120 62.991 1.129 RESID 54 (S): H 7.671 7.671 8.563 -0.892 RESID 55 (D): N 119.056 119.056 117.611 1.445 RESID 55 (D): HA 4.295 4.295 4.279 0.016 RESID 55 (D): C 178.101 178.101 176.730 1.371 RESID 55 (D): CA 57.387 57.387 56.486 0.901 RESID 55 (D): CB 40.315 40.315 39.398 0.916 RESID 55 (D): H 7.438 7.438 8.454 -1.016 RESID 56 (L): N 118.324 118.324 119.184 -0.860 RESID 56 (L): HA 4.168 4.168 4.210 -0.042 RESID 56 (L): C 176.250 176.250 177.236 -0.986 RESID 56 (L): CA 55.333 55.333 56.948 -1.615 RESID 56 (L): CB 43.173 43.173 42.351 0.822 RESID 56 (L): H 7.565 7.565 7.429 0.136 RESID 57 (C): N 124.095 124.095 116.489 7.606 RESID 57 (C): HA 4.255 4.255 4.787 -0.532 RESID 57 (C): C 177.371 177.371 175.892 1.479 RESID 57 (C): CA 59.255 59.255 56.823 2.432 RESID 57 (C): CB 30.128 30.128 27.924 2.204 RESID 57 (C): H 7.265 7.265 7.968 -0.703 RESID 58 (Q): N 131.839 131.839 128.514 3.325 RESID 58 (Q): HA 3.923 3.923 4.139 -0.216 RESID 58 (Q): C 178.435 178.435 177.667 0.768 RESID 58 (Q): CA 59.288 59.288 58.275 1.013 RESID 58 (Q): CB 28.195 28.195 28.677 -0.482 RESID 58 (Q): H 9.451 9.451 8.871 0.580 RESID 59 (Y): N 124.026 124.026 120.834 3.192 RESID 59 (Y): HA 4.429 4.429 4.569 -0.140 RESID 59 (Y): C 178.722 178.722 177.110 1.612 RESID 59 (Y): CA 60.295 60.295 61.344 -1.049 RESID 59 (Y): CB 38.591 38.591 38.790 -0.199 RESID 59 (Y): H 8.699 8.699 8.158 0.541 RESID 60 (C): N 122.268 122.268 117.546 4.722 RESID 60 (C): HA 4.317 4.317 4.564 -0.247 RESID 60 (C): C 176.011 176.011 177.262 -1.251 RESID 60 (C): CA 64.499 64.499 61.367 3.132 RESID 60 (C): CB 30.203 30.203 25.867 4.336 RESID 60 (C): H 8.432 8.432 8.037 0.395 RESID 61 (R): N 116.449 116.449 118.422 -1.973 RESID 61 (R): HA 3.895 3.895 3.921 -0.026 RESID 61 (R): C 176.965 176.965 177.001 -0.036 RESID 61 (R): CA 58.336 58.336 58.795 -0.459 RESID 61 (R): CB 29.771 29.771 29.808 -0.037 RESID 61 (R): H 7.265 7.265 7.570 -0.305 RESID 62 (Y): N 117.341 117.341 115.507 1.834 RESID 62 (Y): HA 4.469 4.469 4.363 0.106 RESID 62 (Y): C 175.562 175.562 176.840 -1.278 RESID 62 (Y): CA 58.566 58.566 60.030 -1.464 RESID 62 (Y): CB 39.182 39.182 39.560 -0.378 RESID 62 (Y): H 7.259 7.259 7.546 -0.287 RESID 63 (Q): N 121.663 121.663 117.459 4.204 RESID 63 (Q): HA 4.210 4.210 4.553 -0.343 RESID 63 (Q): C 173.076 173.076 175.061 -1.985 RESID 63 (Q): CA 54.492 54.492 54.851 -0.359 RESID 63 (Q): CB 29.401 29.401 31.887 -2.486 RESID 63 (Q): H 7.856 7.856 7.823 0.033 RESID 64 (K): N 127.668 127.668 125.591 2.077 RESID 64 (K): HA 4.301 4.301 4.097 0.204 RESID 64 (K): C 177.301 177.301 176.104 1.197 RESID 64 (K): CA 58.182 58.182 57.505 0.677 RESID 64 (K): CB 32.514 32.514 32.545 -0.031 RESID 64 (K): H 8.204 8.204 8.648 -0.444 RESID 65 (D): N 131.040 131.040 122.950 8.090 RESID 65 (D): C 174.529 174.529 176.924 -2.395 RESID 65 (D): CA 53.232 53.232 53.997 -0.765 RESID 65 (D): CB 41.222 41.222 40.879 0.343 RESID 65 (D): H 8.677 8.677 8.434 0.243 RESID 66 (L): N 125.688 125.688 121.105 4.583 RESID 66 (L): HA 4.088 4.088 4.040 0.048 RESID 66 (L): C 178.676 178.676 177.463 1.213 RESID 66 (L): CA 57.836 57.836 55.689 2.147 RESID 66 (L): CB 43.196 43.196 41.383 1.813 RESID 66 (L): H 8.733 8.733 8.035 0.698 RESID 67 (A): N 119.916 119.916 121.454 -1.538 RESID 67 (A): C 180.513 180.513 178.683 1.830 RESID 67 (A): CA 55.151 55.151 54.320 0.831 RESID 67 (A): CB 18.118 18.118 18.301 -0.183 RESID 67 (A): H 8.076 8.076 7.712 0.364 RESID 68 (I): N 119.735 119.735 114.082 5.653 RESID 68 (I): HA 3.659 3.659 3.821 -0.162 RESID 68 (I): C 177.647 177.647 176.148 1.499 RESID 68 (I): CA 63.267 63.267 63.331 -0.064 RESID 68 (I): CB 37.338 37.338 37.683 -0.345 RESID 68 (I): H 7.342 7.342 7.036 0.306 RESID 69 (H): N 119.542 119.542 120.620 -1.078 RESID 69 (H): HA 4.303 4.303 4.244 0.059 RESID 69 (H): CA 59.224 59.224 55.794 3.429 RESID 69 (H): CB 28.569 28.569 30.192 -1.623 RESID 69 (H): H 6.608 6.608 7.974 -1.366 RESID 84 (G): C 174.391 174.391 174.607 -0.216 RESID 84 (G): CA 45.472 45.472 45.885 -0.413 RESID 85 (T): N 112.734 112.734 117.856 -5.122 RESID 85 (T): C 175.056 175.056 173.723 1.333 RESID 85 (T): CA 61.980 61.980 63.625 -1.645 RESID 85 (T): CB 69.868 69.868 69.369 0.499 RESID 85 (T): H 8.012 8.012 7.758 0.254 RESID 86 (G): N 111.173 111.173 111.623 -0.450 RESID 86 (G): C 172.909 172.909 171.826 1.083 RESID 86 (G): CA 45.268 45.268 45.062 0.207 RESID 86 (G): H 8.276 8.276 7.684 0.592 N HA C CA CB H RESID 5 (V): 1.602 -0.030 ----- -0.563 -0.692 -0.240 RESID 6 (P): ----- -0.081 -0.088 -0.491 0.175 ----- RESID 7 (Y): 2.075 0.028 ----- -1.515 0.942 -0.309 RESID 8 (P): ----- -0.109 0.216 0.089 -0.229 ----- RESID 9 (D): 2.668 0.473 ----- -1.127 1.066 0.536 RESID 10 (P): ----- 0.053 -0.183 -0.430 0.451 ----- RESID 11 (L): 4.866 0.126 0.320 -0.851 -0.307 0.877 RESID 12 (E): 7.854 0.293 ----- -1.738 2.184 -0.291 RESID 13 (P): ----- -0.209 0.534 0.368 -0.323 ----- RESID 14 (R): -0.346 -0.229 ----- 0.199 0.071 -0.020 RESID 15 (G): 0.566 ----- -0.529 0.779 ----- -0.099 RESID 16 (G): 0.277 ----- -2.647 0.333 ----- -0.675 RESID 17 (K): -6.095 0.057 -1.958 -5.013 2.478 -1.400 RESID 18 (H): 2.285 ----- 0.713 -1.111 -0.175 ----- RESID 19 (I): 10.290 -0.027 0.449 -0.703 2.742 0.344 RESID 20 (C): 0.588 0.254 -1.405 -0.866 2.435 -0.255 RESID 21 (A): 6.495 -0.022 -0.171 -0.002 0.890 0.052 RESID 22 (I): 2.465 -0.190 -0.262 -0.035 -2.085 0.603 RESID 23 (C): -3.716 ----- 0.073 -2.691 3.197 -0.751 RESID 24 (G): 4.207 ----- -0.918 -0.191 ----- -1.121 RESID 25 (N): 2.028 -0.157 -0.455 -1.213 0.422 -0.721 RESID 26 (N): -0.042 -0.064 -0.791 -1.560 -0.020 0.266 RESID 27 (A): 4.413 ----- -0.496 -0.789 0.476 0.154 RESID 28 (E): -3.937 0.027 0.571 0.526 0.843 0.319 RESID 29 (D): -2.178 0.077 -0.901 2.488 0.642 -0.254 RESID 30 (Y): -1.288 ----- ----- -1.482 3.993 -0.526 RESID 31 (K): ----- ----- 1.434 ----- ----- ----- RESID 32 (H): -2.266 -0.843 -2.619 -2.690 3.339 -0.838 RESID 33 (T): -2.437 0.160 -0.457 -4.448 0.631 -0.075 RESID 34 (D): 0.104 0.092 -1.448 -2.710 0.314 -0.458 RESID 35 (M): 3.045 0.088 -1.847 -1.088 0.482 0.203 RESID 36 (D): 3.725 -0.206 0.750 0.322 0.357 0.528 RESID 37 (L): -0.917 -0.008 0.194 0.096 -0.299 -0.067 RESID 38 (T): -0.088 -0.276 1.378 1.778 -0.985 0.341 RESID 39 (Y): 0.180 ----- -1.171 0.122 -0.838 -0.660 RESID 40 (T): -1.256 ----- -0.483 -2.565 0.902 -0.495 RESID 41 (D): -1.280 -0.103 0.627 0.655 0.249 -0.113 RESID 42 (R): -4.898 -0.064 0.460 0.811 -0.069 -0.063 RESID 43 (D): -3.568 -0.105 -0.125 0.117 0.324 -0.189 RESID 44 (Y): -3.957 -0.131 -1.277 0.292 -0.373 -0.582 RESID 45 (K): -1.135 ----- ----- -0.627 0.977 -0.871 RESID 47 (C): 3.466 ----- ----- ----- ----- 0.874 RESID 48 (E): ----- ----- 2.352 ----- ----- ----- RESID 49 (S): -1.616 ----- -1.206 1.322 -0.333 0.151 RESID 50 (Y): -3.895 ----- 2.362 1.963 -3.458 -1.446 RESID 51 (H): 3.316 -1.323 0.539 3.870 -2.656 -2.576 RESID 52 (K): 2.202 ----- 1.954 0.149 -1.265 -0.756 RESID 53 (C): 1.189 ----- 3.445 7.647 0.099 0.416 RESID 54 (S): -4.887 -0.375 1.011 -0.354 1.129 -0.892 RESID 55 (D): 1.445 0.016 1.371 0.901 0.916 -1.016 RESID 56 (L): -0.860 -0.042 -0.986 -1.615 0.822 0.136 RESID 57 (C): 7.606 -0.532 1.479 2.432 2.204 -0.703 RESID 58 (Q): 3.325 -0.216 0.768 1.013 -0.482 0.580 RESID 59 (Y): 3.192 -0.140 1.612 -1.049 -0.199 0.541 RESID 60 (C): 4.722 -0.247 -1.251 3.132 4.336 0.395 RESID 61 (R): -1.973 -0.026 -0.036 -0.459 -0.037 -0.305 RESID 62 (Y): 1.834 0.106 -1.278 -1.464 -0.378 -0.287 RESID 63 (Q): 4.204 -0.343 -1.985 -0.359 -2.486 0.033 RESID 64 (K): 2.077 0.204 1.197 0.677 -0.031 -0.444 RESID 65 (D): 8.090 ----- -2.395 -0.765 0.343 0.243 RESID 66 (L): 4.583 0.048 1.213 2.147 1.813 0.698 RESID 67 (A): -1.538 ----- 1.830 0.831 -0.183 0.364 RESID 68 (I): 5.653 -0.162 1.499 -0.064 -0.345 0.306 RESID 69 (H): -1.078 0.059 ----- 3.429 -1.623 -1.366 RESID 84 (G): ----- ----- -0.216 -0.413 ----- ----- RESID 85 (T): -5.122 ----- 1.333 -1.645 0.499 0.254 RESID 86 (G): -0.450 ----- 1.083 0.207 ----- 0.592 DATA CS_STAT_INFO N RMS: 3.693 ppm Count: 60 Average Difference: -0.930 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 56 Average Difference: 0.099 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 1.306 ppm Count: 59 Average Difference: -0.048 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.873 ppm Count: 65 Average Difference: 0.090 +/- 1.885 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 60 Average Difference: -0.374 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 59 Average Difference: 0.187 +/- 0.658 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.556 -0.165 RESID 4 (P): C 176.097 176.097 175.303 0.794 RESID 4 (P): CA 62.965 62.965 63.351 -0.386 RESID 4 (P): CB 31.902 31.902 32.617 -0.715 RESID 5 (V): N 121.993 121.993 121.622 0.371 RESID 5 (V): HA 4.341 4.341 4.123 0.218 RESID 5 (V): CA 59.763 59.763 60.080 -0.317 RESID 5 (V): CB 32.567 32.567 33.407 -0.841 RESID 5 (V): H 8.149 8.149 7.948 0.201 RESID 6 (P): HA 4.256 4.256 4.094 0.162 RESID 6 (P): C 176.167 176.167 176.395 -0.228 RESID 6 (P): CA 63.138 63.138 63.691 -0.553 RESID 6 (P): CB 31.877 31.877 31.517 0.360 RESID 7 (Y): N 121.107 121.107 118.217 2.890 RESID 7 (Y): HA 4.443 4.443 4.601 -0.158 RESID 7 (Y): CA 55.602 55.602 54.855 0.748 RESID 7 (Y): CB 38.212 38.212 36.577 1.635 RESID 7 (Y): H 7.945 7.945 6.621 1.324 RESID 8 (P): HA 4.288 4.288 4.620 -0.332 RESID 8 (P): C 176.122 176.122 175.323 0.799 RESID 8 (P): CA 62.983 62.983 62.803 0.180 RESID 8 (P): CB 31.913 31.913 32.951 -1.038 RESID 9 (D): N 122.332 122.332 117.378 4.954 RESID 9 (D): HA 4.466 4.466 4.906 -0.440 RESID 9 (D): CA 52.317 52.317 51.763 0.554 RESID 9 (D): CB 41.371 41.371 40.369 1.002 RESID 9 (D): H 8.204 8.204 8.109 0.095 RESID 10 (P): HA 4.309 4.309 4.347 -0.038 RESID 10 (P): C 177.003 177.003 177.682 -0.679 RESID 10 (P): CA 63.635 63.635 64.351 -0.716 RESID 10 (P): CB 32.207 32.207 32.041 0.166 RESID 11 (L): N 120.566 120.566 116.521 4.045 RESID 11 (L): HA 4.221 4.221 4.201 0.020 RESID 11 (L): C 177.277 177.277 176.452 0.825 RESID 11 (L): CA 54.938 54.938 55.198 -0.260 RESID 11 (L): CB 41.908 41.908 41.899 0.009 RESID 11 (L): H 8.295 8.295 7.623 0.672 RESID 12 (E): N 122.415 122.415 113.284 9.131 RESID 12 (E): HA 4.384 4.384 4.033 0.351 RESID 12 (E): CA 54.384 54.384 56.031 -1.647 RESID 12 (E): CB 29.988 29.988 27.470 2.518 RESID 12 (E): H 7.857 7.857 8.242 -0.385 RESID 13 (P): HA 4.249 4.249 4.151 0.098 RESID 13 (P): C 177.132 177.132 178.303 -1.171 RESID 13 (P): CA 63.458 63.458 64.565 -1.107 RESID 13 (P): CB 31.862 31.862 31.720 0.142 RESID 14 (R): N 121.214 121.214 117.997 3.217 RESID 14 (R): HA 4.159 4.159 4.072 0.087 RESID 14 (R): CA 56.162 56.162 57.632 -1.470 RESID 14 (R): CB 30.632 30.632 30.477 0.155 RESID 14 (R): H 8.337 8.337 8.447 -0.110 RESID 15 (G): N 109.686 109.686 105.252 4.434 RESID 15 (G): C 174.130 174.130 172.943 1.187 RESID 15 (G): CA 45.312 45.312 45.058 0.254 RESID 15 (G): H 8.280 8.280 7.408 0.872 RESID 16 (G): N 108.011 108.011 106.422 1.589 RESID 16 (G): C 172.056 172.056 175.024 -2.968 RESID 16 (G): CA 44.895 44.895 45.224 -0.329 RESID 16 (G): H 7.764 7.764 8.081 -0.317 RESID 17 (K): N 117.049 117.049 124.687 -7.638 RESID 17 (K): HA 4.135 4.135 4.145 -0.010 RESID 17 (K): C 175.259 175.259 177.321 -2.062 RESID 17 (K): CA 53.914 53.914 58.112 -4.199 RESID 17 (K): CB 35.219 35.219 32.336 2.883 RESID 17 (K): H 7.347 7.347 8.802 -1.455 RESID 18 (H): N 120.426 120.426 116.507 3.919 RESID 18 (H): C 175.419 175.419 175.060 0.359 RESID 18 (H): CA 57.086 57.086 57.969 -0.883 RESID 18 (H): CB 30.492 30.492 30.354 0.139 RESID 19 (I): N 126.193 126.193 116.618 9.575 RESID 19 (I): HA 4.454 4.454 4.467 -0.013 RESID 19 (I): C 175.138 175.138 175.160 -0.022 RESID 19 (I): CA 59.189 59.189 59.593 -0.404 RESID 19 (I): CB 41.816 41.816 39.599 2.217 RESID 19 (I): H 8.180 8.180 7.199 0.981 RESID 20 (C): N 127.805 127.805 127.754 0.051 RESID 20 (C): HA 4.915 4.915 4.555 0.360 RESID 20 (C): C 174.996 174.996 176.106 -1.110 RESID 20 (C): CA 57.370 57.370 58.602 -1.232 RESID 20 (C): CB 32.008 32.008 29.909 2.099 RESID 20 (C): H 8.382 8.382 8.759 -0.377 RESID 21 (A): N 135.406 135.406 129.360 6.046 RESID 21 (A): HA 4.162 4.162 4.235 -0.073 RESID 21 (A): C 177.885 177.885 177.306 0.579 RESID 21 (A): CA 54.492 54.492 54.115 0.377 RESID 21 (A): CB 19.625 19.625 18.774 0.851 RESID 21 (A): H 8.742 8.742 8.579 0.163 RESID 22 (I): N 119.063 119.063 116.287 2.776 RESID 22 (I): HA 3.861 3.861 4.351 -0.489 RESID 22 (I): C 176.914 176.914 177.334 -0.420 RESID 22 (I): CA 63.218 63.218 61.113 2.105 RESID 22 (I): CB 37.371 37.371 38.324 -0.953 RESID 22 (I): H 8.150 8.150 7.654 0.496 RESID 23 (C): N 114.362 114.362 118.645 -4.283 RESID 23 (C): C 176.216 176.216 175.770 0.446 RESID 23 (C): CA 57.878 57.878 59.952 -2.074 RESID 23 (C): CB 30.456 30.456 27.745 2.711 RESID 23 (C): H 7.238 7.238 8.197 -0.959 RESID 24 (G): N 111.898 111.898 107.143 4.755 RESID 24 (G): C 173.367 173.367 173.883 -0.516 RESID 24 (G): CA 46.222 46.222 46.354 -0.132 RESID 24 (G): H 7.566 7.566 8.618 -1.052 RESID 25 (N): N 117.684 117.684 114.918 2.766 RESID 25 (N): HA 4.763 4.763 5.039 -0.276 RESID 25 (N): C 174.631 174.631 174.291 0.340 RESID 25 (N): CA 51.901 51.901 52.151 -0.249 RESID 25 (N): CB 40.666 40.666 38.556 2.110 RESID 25 (N): H 7.781 7.781 8.569 -0.788 RESID 26 (N): N 118.294 118.294 117.752 0.542 RESID 26 (N): HA 4.570 4.570 4.794 -0.224 RESID 26 (N): C 175.502 175.502 175.508 -0.006 RESID 26 (N): CA 53.980 53.980 54.479 -0.499 RESID 26 (N): CB 38.066 38.066 38.840 -0.774 RESID 26 (N): H 8.562 8.562 8.449 0.113 RESID 27 (A): N 126.538 126.538 122.175 4.363 RESID 27 (A): C 177.920 177.920 175.384 2.536 RESID 27 (A): CA 53.567 53.567 52.549 1.018 RESID 27 (A): CB 18.852 18.852 16.993 1.859 RESID 27 (A): H 8.217 8.217 8.339 -0.122 RESID 28 (E): N 112.911 112.911 119.194 -6.283 RESID 28 (E): HA 4.099 4.099 4.329 -0.230 RESID 28 (E): C 177.423 177.423 175.427 1.996 RESID 28 (E): CA 57.783 57.783 57.456 0.327 RESID 28 (E): CB 30.926 30.926 31.865 -0.939 RESID 28 (E): H 8.608 8.608 8.378 0.230 RESID 29 (D): N 116.209 116.209 118.768 -2.559 RESID 29 (D): HA 4.434 4.434 4.516 -0.082 RESID 29 (D): C 174.486 174.486 174.799 -0.313 RESID 29 (D): CA 55.349 55.349 54.757 0.592 RESID 29 (D): CB 42.596 42.596 41.606 0.990 RESID 29 (D): H 7.272 7.272 7.727 -0.455 RESID 30 (Y): N 116.344 116.344 120.834 -4.490 RESID 30 (Y): CA 57.018 57.018 59.134 -2.116 RESID 30 (Y): CB 43.459 43.459 39.193 4.266 RESID 30 (Y): H 7.281 7.281 8.438 -1.157 RESID 31 (K): C 177.018 177.018 175.735 1.283 RESID 32 (H): N 116.170 116.170 117.600 -1.430 RESID 32 (H): HA 3.802 3.802 4.650 -0.848 RESID 32 (H): C 173.979 173.979 177.000 -3.021 RESID 32 (H): CA 55.136 55.136 59.215 -4.079 RESID 32 (H): CB 33.128 33.128 31.092 2.036 RESID 32 (H): H 7.691 7.691 8.508 -0.817 RESID 33 (T): N 108.605 108.605 111.431 -2.826 RESID 33 (T): HA 4.424 4.424 4.284 0.140 RESID 33 (T): C 175.107 175.107 175.195 -0.088 RESID 33 (T): CA 60.218 60.218 63.755 -3.537 RESID 33 (T): CB 69.476 69.476 68.862 0.614 RESID 33 (T): H 8.051 8.051 7.776 0.275 RESID 34 (D): N 121.404 121.404 120.208 1.196 RESID 34 (D): HA 4.590 4.590 4.561 0.029 RESID 34 (D): C 175.334 175.334 176.082 -0.748 RESID 34 (D): CA 53.564 53.564 55.918 -2.354 RESID 34 (D): CB 40.420 40.420 40.863 -0.443 RESID 34 (D): H 7.973 7.973 8.574 -0.601 RESID 35 (M): N 119.898 119.898 118.999 0.899 RESID 35 (M): HA 4.398 4.398 4.435 -0.037 RESID 35 (M): C 174.846 174.846 175.885 -1.039 RESID 35 (M): CA 55.631 55.631 55.778 -0.146 RESID 35 (M): CB 33.382 33.382 33.376 0.006 RESID 35 (M): H 7.585 7.585 7.303 0.282 RESID 36 (D): N 123.631 123.631 125.001 -1.370 RESID 36 (D): HA 4.486 4.486 4.661 -0.175 RESID 36 (D): C 176.456 176.456 175.493 0.963 RESID 36 (D): CA 54.279 54.279 54.306 -0.027 RESID 36 (D): CB 41.156 41.156 40.458 0.698 RESID 36 (D): H 8.360 8.360 8.602 -0.242 RESID 37 (L): N 123.812 123.812 126.998 -3.186 RESID 37 (L): HA 4.303 4.303 4.785 -0.482 RESID 37 (L): C 177.554 177.554 177.468 0.086 RESID 37 (L): CA 55.317 55.317 54.582 0.735 RESID 37 (L): CB 41.945 41.945 43.340 -1.395 RESID 37 (L): H 8.224 8.224 8.125 0.099 RESID 38 (T): N 113.723 113.723 116.571 -2.848 RESID 38 (T): HA 4.153 4.153 4.108 0.045 RESID 38 (T): C 174.786 174.786 175.760 -0.974 RESID 38 (T): CA 62.673 62.673 64.392 -1.719 RESID 38 (T): CB 69.792 69.792 69.314 0.478 RESID 38 (T): H 8.321 8.321 8.585 -0.264 RESID 39 (Y): N 121.098 121.098 122.082 -0.984 RESID 39 (Y): C 175.992 175.992 175.180 0.812 RESID 39 (Y): CA 58.083 58.083 59.255 -1.172 RESID 39 (Y): CB 38.309 38.309 38.045 0.264 RESID 39 (Y): H 7.920 7.920 8.205 -0.285 RESID 40 (T): N 113.380 113.380 117.043 -3.663 RESID 40 (T): C 174.356 174.356 173.592 0.764 RESID 40 (T): CA 61.801 61.801 63.022 -1.221 RESID 40 (T): CB 69.965 69.965 69.096 0.869 RESID 40 (T): H 7.885 7.885 7.779 0.106 RESID 41 (D): N 121.537 121.537 125.369 -3.832 RESID 41 (D): HA 4.468 4.468 4.589 -0.121 RESID 41 (D): C 176.338 176.338 176.542 -0.204 RESID 41 (D): CA 54.674 54.674 53.908 0.766 RESID 41 (D): CB 40.996 40.996 42.033 -1.037 RESID 41 (D): H 8.184 8.184 8.324 -0.140 RESID 42 (R): N 119.745 119.745 120.531 -0.786 RESID 42 (R): HA 4.171 4.171 4.280 -0.109 RESID 42 (R): C 175.906 175.906 176.091 -0.185 RESID 42 (R): CA 56.644 56.644 57.167 -0.523 RESID 42 (R): CB 30.788 30.788 29.547 1.241 RESID 42 (R): H 7.997 7.997 8.517 -0.520 RESID 43 (D): N 119.314 119.314 122.585 -3.271 RESID 43 (D): HA 4.503 4.503 4.585 -0.082 RESID 43 (D): C 175.599 175.599 175.848 -0.249 RESID 43 (D): CA 54.368 54.368 54.011 0.356 RESID 43 (D): CB 41.071 41.071 41.077 -0.006 RESID 43 (D): H 8.181 8.181 8.376 -0.195 RESID 44 (Y): N 120.178 120.178 120.491 -0.313 RESID 44 (Y): HA 4.324 4.324 4.451 -0.127 RESID 44 (Y): C 175.321 175.321 176.388 -1.067 RESID 44 (Y): CA 58.553 58.553 58.633 -0.080 RESID 44 (Y): CB 38.614 38.614 39.090 -0.476 RESID 44 (Y): H 7.806 7.806 7.803 0.003 RESID 45 (K): N 123.353 123.353 123.104 0.249 RESID 45 (K): CA 55.745 55.745 55.212 0.533 RESID 45 (K): CB 33.789 33.789 35.111 -1.323 RESID 45 (K): H 7.731 7.731 8.485 -0.753 RESID 47 (C): N 125.060 125.060 125.064 -0.004 RESID 47 (C): H 8.811 8.811 8.428 0.383 RESID 48 (E): C 178.473 178.473 175.655 2.818 RESID 49 (S): N 120.359 120.359 119.938 0.421 RESID 49 (S): C 172.276 172.276 173.746 -1.470 RESID 49 (S): CA 61.125 61.125 58.633 2.492 RESID 49 (S): CB 63.224 63.224 64.141 -0.917 RESID 49 (S): H 8.737 8.737 8.433 0.304 RESID 50 (Y): N 110.556 110.556 120.684 -10.128 RESID 50 (Y): C 175.624 175.624 175.507 0.117 RESID 50 (Y): CA 59.205 59.205 58.660 0.545 RESID 50 (Y): CB 38.197 38.197 39.204 -1.007 RESID 50 (Y): H 6.326 6.326 8.643 -2.317 RESID 51 (H): N 119.871 119.871 118.259 1.612 RESID 51 (H): HA 3.757 3.757 4.779 -1.022 RESID 51 (H): C 176.588 176.588 174.451 2.137 RESID 51 (H): CA 59.323 59.323 56.760 2.563 RESID 51 (H): CB 27.514 27.514 30.619 -3.105 RESID 51 (H): H 5.890 5.890 8.451 -2.561 RESID 52 (K): N 122.505 122.505 119.737 2.768 RESID 52 (K): C 178.958 178.958 176.336 2.622 RESID 52 (K): CA 58.922 58.922 56.196 2.726 RESID 52 (K): CB 31.291 31.291 30.938 0.353 RESID 52 (K): H 7.660 7.660 8.358 -0.698 RESID 53 (C): N 117.268 117.268 121.043 -3.775 RESID 53 (C): C 179.241 179.241 174.674 4.567 RESID 53 (C): CA 64.802 64.802 58.889 5.913 RESID 53 (C): CB 30.906 30.906 28.717 2.189 RESID 53 (C): H 8.256 8.256 8.483 -0.227 RESID 54 (S): N 111.716 111.716 114.711 -2.995 RESID 54 (S): HA 3.839 3.839 4.632 -0.793 RESID 54 (S): C 175.922 175.922 173.152 2.770 RESID 54 (S): CA 60.263 60.263 59.156 1.107 RESID 54 (S): CB 64.120 64.120 63.564 0.556 RESID 54 (S): H 7.671 7.671 8.628 -0.957 RESID 55 (D): N 119.056 119.056 121.245 -2.189 RESID 55 (D): HA 4.295 4.295 4.709 -0.414 RESID 55 (D): C 178.101 178.101 175.754 2.347 RESID 55 (D): CA 57.387 57.387 53.648 3.739 RESID 55 (D): CB 40.315 40.315 41.498 -1.183 RESID 55 (D): H 7.438 7.438 8.173 -0.735 RESID 56 (L): N 118.324 118.324 115.879 2.445 RESID 56 (L): HA 4.168 4.168 3.880 0.288 RESID 56 (L): C 176.250 176.250 175.543 0.707 RESID 56 (L): CA 55.333 55.333 55.037 0.296 RESID 56 (L): CB 43.173 43.173 39.650 3.523 RESID 56 (L): H 7.565 7.565 7.941 -0.376 RESID 57 (C): N 124.095 124.095 119.984 4.111 RESID 57 (C): HA 4.255 4.255 4.551 -0.296 RESID 57 (C): C 177.371 177.371 175.843 1.528 RESID 57 (C): CA 59.255 59.255 58.034 1.221 RESID 57 (C): CB 30.128 30.128 27.462 2.666 RESID 57 (C): H 7.265 7.265 7.851 -0.586 RESID 58 (Q): N 131.839 131.839 128.983 2.856 RESID 58 (Q): HA 3.923 3.923 4.102 -0.179 RESID 58 (Q): C 178.435 178.435 176.859 1.576 RESID 58 (Q): CA 59.288 59.288 58.291 0.997 RESID 58 (Q): CB 28.195 28.195 28.446 -0.251 RESID 58 (Q): H 9.451 9.451 9.048 0.403 RESID 59 (Y): N 124.026 124.026 119.732 4.294 RESID 59 (Y): HA 4.429 4.429 4.679 -0.250 RESID 59 (Y): C 178.722 178.722 176.897 1.825 RESID 59 (Y): CA 60.295 60.295 61.193 -0.898 RESID 59 (Y): CB 38.591 38.591 39.069 -0.478 RESID 59 (Y): H 8.699 8.699 8.131 0.568 RESID 60 (C): N 122.268 122.268 117.554 4.714 RESID 60 (C): HA 4.317 4.317 4.696 -0.379 RESID 60 (C): C 176.011 176.011 176.966 -0.955 RESID 60 (C): CA 64.499 64.499 61.055 3.444 RESID 60 (C): CB 30.203 30.203 25.890 4.313 RESID 60 (C): H 8.432 8.432 7.919 0.513 RESID 61 (R): N 116.449 116.449 119.111 -2.662 RESID 61 (R): HA 3.895 3.895 4.000 -0.105 RESID 61 (R): C 176.965 176.965 178.219 -1.254 RESID 61 (R): CA 58.336 58.336 59.302 -0.966 RESID 61 (R): CB 29.771 29.771 29.904 -0.133 RESID 61 (R): H 7.265 7.265 7.755 -0.490 RESID 62 (Y): N 117.341 117.341 116.247 1.094 RESID 62 (Y): HA 4.469 4.469 4.475 -0.006 RESID 62 (Y): C 175.562 175.562 177.202 -1.640 RESID 62 (Y): CA 58.566 58.566 60.404 -1.838 RESID 62 (Y): CB 39.182 39.182 39.523 -0.341 RESID 62 (Y): H 7.259 7.259 7.546 -0.287 RESID 63 (Q): N 121.663 121.663 117.471 4.192 RESID 63 (Q): HA 4.210 4.210 4.540 -0.330 RESID 63 (Q): C 173.076 173.076 174.981 -1.905 RESID 63 (Q): CA 54.492 54.492 54.793 -0.301 RESID 63 (Q): CB 29.401 29.401 31.806 -2.405 RESID 63 (Q): H 7.856 7.856 7.870 -0.014 RESID 64 (K): N 127.668 127.668 125.652 2.016 RESID 64 (K): HA 4.301 4.301 4.114 0.187 RESID 64 (K): C 177.301 177.301 176.063 1.238 RESID 64 (K): CA 58.182 58.182 57.360 0.822 RESID 64 (K): CB 32.514 32.514 32.441 0.073 RESID 64 (K): H 8.204 8.204 8.625 -0.421 RESID 65 (D): N 131.040 131.040 124.034 7.006 RESID 65 (D): C 174.529 174.529 176.840 -2.311 RESID 65 (D): CA 53.232 53.232 53.896 -0.664 RESID 65 (D): CB 41.222 41.222 40.778 0.444 RESID 65 (D): H 8.677 8.677 8.411 0.266 RESID 66 (L): N 125.688 125.688 120.411 5.277 RESID 66 (L): HA 4.088 4.088 4.145 -0.057 RESID 66 (L): C 178.676 178.676 176.961 1.715 RESID 66 (L): CA 57.836 57.836 55.646 2.190 RESID 66 (L): CB 43.196 43.196 41.768 1.428 RESID 66 (L): H 8.733 8.733 7.913 0.820 RESID 67 (A): N 119.916 119.916 120.853 -0.937 RESID 67 (A): C 180.513 180.513 178.830 1.683 RESID 67 (A): CA 55.151 55.151 54.144 1.007 RESID 67 (A): CB 18.118 18.118 18.766 -0.648 RESID 67 (A): H 8.076 8.076 7.658 0.418 RESID 68 (I): N 119.735 119.735 114.946 4.789 RESID 68 (I): HA 3.659 3.659 3.854 -0.195 RESID 68 (I): C 177.647 177.647 176.662 0.985 RESID 68 (I): CA 63.267 63.267 63.157 0.110 RESID 68 (I): CB 37.338 37.338 37.784 -0.446 RESID 68 (I): H 7.342 7.342 7.416 -0.074 RESID 69 (H): N 119.542 119.542 121.081 -1.539 RESID 69 (H): HA 4.303 4.303 4.354 -0.051 RESID 69 (H): CA 59.224 59.224 57.407 1.817 RESID 69 (H): CB 28.569 28.569 30.386 -1.817 RESID 69 (H): H 6.608 6.608 8.131 -1.523 RESID 84 (G): C 174.391 174.391 174.611 -0.220 RESID 84 (G): CA 45.472 45.472 45.232 0.240 RESID 85 (T): N 112.734 112.734 114.711 -1.977 RESID 85 (T): C 175.056 175.056 175.795 -0.739 RESID 85 (T): CA 61.980 61.980 62.410 -0.430 RESID 85 (T): CB 69.868 69.868 69.294 0.574 RESID 85 (T): H 8.012 8.012 7.723 0.289 RESID 86 (G): N 111.173 111.173 112.498 -1.325 RESID 86 (G): C 172.909 172.909 173.053 -0.144 RESID 86 (G): CA 45.268 45.268 45.754 -0.486 RESID 86 (G): H 8.276 8.276 8.682 -0.406 N HA C CA CB H RESID 5 (V): 0.371 0.218 ----- -0.317 -0.841 0.201 RESID 6 (P): ----- 0.162 -0.228 -0.553 0.360 ----- RESID 7 (Y): 2.890 -0.158 ----- 0.748 1.635 1.324 RESID 8 (P): ----- -0.332 0.799 0.180 -1.038 ----- RESID 9 (D): 4.954 -0.440 ----- 0.554 1.002 0.095 RESID 10 (P): ----- -0.038 -0.679 -0.716 0.166 ----- RESID 11 (L): 4.045 0.020 0.825 -0.260 0.009 0.672 RESID 12 (E): 9.131 0.351 ----- -1.647 2.518 -0.385 RESID 13 (P): ----- 0.098 -1.171 -1.107 0.142 ----- RESID 14 (R): 3.217 0.087 ----- -1.470 0.155 -0.110 RESID 15 (G): 4.434 ----- 1.187 0.254 ----- 0.872 RESID 16 (G): 1.589 ----- -2.968 -0.329 ----- -0.317 RESID 17 (K): -7.638 -0.010 -2.062 -4.199 2.883 -1.455 RESID 18 (H): 3.919 ----- 0.359 -0.883 0.139 ----- RESID 19 (I): 9.575 -0.013 -0.022 -0.404 2.217 0.981 RESID 20 (C): 0.051 0.360 -1.110 -1.232 2.099 -0.377 RESID 21 (A): 6.046 -0.073 0.579 0.377 0.851 0.163 RESID 22 (I): 2.776 -0.489 -0.420 2.105 -0.953 0.496 RESID 23 (C): -4.283 ----- 0.446 -2.074 2.711 -0.959 RESID 24 (G): 4.755 ----- -0.516 -0.132 ----- -1.052 RESID 25 (N): 2.766 -0.276 0.340 -0.249 2.110 -0.788 RESID 26 (N): 0.542 -0.224 -0.006 -0.499 -0.774 0.113 RESID 27 (A): 4.363 ----- 2.536 1.018 1.859 -0.122 RESID 28 (E): -6.283 -0.230 1.996 0.327 -0.939 0.230 RESID 29 (D): -2.559 -0.082 -0.313 0.592 0.990 -0.455 RESID 30 (Y): -4.490 ----- ----- -2.116 4.266 -1.157 RESID 31 (K): ----- ----- 1.283 ----- ----- ----- RESID 32 (H): -1.430 -0.848 -3.021 -4.079 2.036 -0.817 RESID 33 (T): -2.826 0.140 -0.088 -3.537 0.614 0.275 RESID 34 (D): 1.196 0.029 -0.748 -2.354 -0.443 -0.601 RESID 35 (M): 0.899 -0.037 -1.039 -0.146 0.006 0.282 RESID 36 (D): -1.370 -0.175 0.963 -0.027 0.698 -0.242 RESID 37 (L): -3.186 -0.482 0.086 0.735 -1.395 0.099 RESID 38 (T): -2.848 0.045 -0.974 -1.719 0.478 -0.264 RESID 39 (Y): -0.984 ----- 0.812 -1.172 0.264 -0.285 RESID 40 (T): -3.663 ----- 0.764 -1.221 0.869 0.106 RESID 41 (D): -3.832 -0.121 -0.204 0.766 -1.037 -0.140 RESID 42 (R): -0.786 -0.109 -0.185 -0.523 1.241 -0.520 RESID 43 (D): -3.271 -0.082 -0.249 0.356 -0.006 -0.195 RESID 44 (Y): -0.313 -0.127 -1.067 -0.080 -0.476 0.003 RESID 45 (K): 0.249 ----- ----- 0.533 -1.323 -0.753 RESID 47 (C): -0.004 ----- ----- ----- ----- 0.383 RESID 48 (E): ----- ----- 2.818 ----- ----- ----- RESID 49 (S): 0.421 ----- -1.470 2.492 -0.917 0.304 RESID 50 (Y): -10.128 ----- 0.117 0.545 -1.007 -2.317 RESID 51 (H): 1.612 -1.022 2.137 2.563 -3.105 -2.561 RESID 52 (K): 2.768 ----- 2.622 2.726 0.353 -0.698 RESID 53 (C): -3.775 ----- 4.567 5.913 2.189 -0.227 RESID 54 (S): -2.995 -0.793 2.770 1.107 0.556 -0.957 RESID 55 (D): -2.189 -0.414 2.347 3.739 -1.183 -0.735 RESID 56 (L): 2.445 0.288 0.707 0.296 3.523 -0.376 RESID 57 (C): 4.111 -0.296 1.528 1.221 2.666 -0.586 RESID 58 (Q): 2.856 -0.179 1.576 0.997 -0.251 0.403 RESID 59 (Y): 4.294 -0.250 1.825 -0.898 -0.478 0.568 RESID 60 (C): 4.714 -0.379 -0.955 3.444 4.313 0.513 RESID 61 (R): -2.662 -0.105 -1.254 -0.966 -0.133 -0.490 RESID 62 (Y): 1.094 -0.006 -1.640 -1.838 -0.341 -0.287 RESID 63 (Q): 4.192 -0.330 -1.905 -0.301 -2.405 -0.014 RESID 64 (K): 2.016 0.187 1.238 0.822 0.073 -0.421 RESID 65 (D): 7.006 ----- -2.311 -0.664 0.444 0.266 RESID 66 (L): 5.277 -0.057 1.715 2.190 1.428 0.820 RESID 67 (A): -0.937 ----- 1.683 1.007 -0.648 0.418 RESID 68 (I): 4.789 -0.195 0.985 0.110 -0.446 -0.074 RESID 69 (H): -1.539 -0.051 ----- 1.817 -1.817 -1.523 RESID 84 (G): ----- ----- -0.220 0.240 ----- ----- RESID 85 (T): -1.977 ----- -0.739 -0.430 0.574 0.289 RESID 86 (G): -1.325 ----- -0.144 -0.486 ----- -0.406 DATA CS_STAT_INFO N RMS: 3.944 ppm Count: 60 Average Difference: -0.635 +/- 3.926 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 56 Average Difference: 0.136 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.515 ppm Count: 59 Average Difference: -0.249 +/- 1.507 ppm DATA CS_STAT_INFO CA RMS: 1.696 ppm Count: 65 Average Difference: -0.012 +/- 1.709 ppm DATA CS_STAT_INFO CB RMS: 1.578 ppm Count: 60 Average Difference: -0.429 +/- 1.532 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 59 Average Difference: 0.217 +/- 0.719 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.451 -0.060 RESID 4 (P): C 176.097 176.097 175.942 0.155 RESID 4 (P): CA 62.965 62.965 63.160 -0.195 RESID 4 (P): CB 31.902 31.902 32.611 -0.709 RESID 5 (V): N 121.993 121.993 121.531 0.462 RESID 5 (V): HA 4.341 4.341 4.380 -0.039 RESID 5 (V): CA 59.763 59.763 60.548 -0.785 RESID 5 (V): CB 32.567 32.567 32.364 0.203 RESID 5 (V): H 8.149 8.149 8.149 0.000 RESID 6 (P): HA 4.256 4.256 4.194 0.062 RESID 6 (P): C 176.167 176.167 176.903 -0.736 RESID 6 (P): CA 63.138 63.138 63.896 -0.758 RESID 6 (P): CB 31.877 31.877 31.868 0.009 RESID 7 (Y): N 121.107 121.107 120.106 1.001 RESID 7 (Y): HA 4.443 4.443 4.370 0.073 RESID 7 (Y): CA 55.602 55.602 56.527 -0.925 RESID 7 (Y): CB 38.212 38.212 37.831 0.381 RESID 7 (Y): H 7.945 7.945 7.919 0.026 RESID 8 (P): HA 4.288 4.288 4.476 -0.188 RESID 8 (P): C 176.122 176.122 175.705 0.417 RESID 8 (P): CA 62.983 62.983 62.783 0.200 RESID 8 (P): CB 31.913 31.913 32.650 -0.737 RESID 9 (D): N 122.332 122.332 118.279 4.053 RESID 9 (D): HA 4.466 4.466 4.811 -0.345 RESID 9 (D): CA 52.317 52.317 52.695 -0.378 RESID 9 (D): CB 41.371 41.371 41.494 -0.123 RESID 9 (D): H 8.204 8.204 8.365 -0.161 RESID 10 (P): HA 4.309 4.309 4.310 -0.001 RESID 10 (P): C 177.003 177.003 177.618 -0.615 RESID 10 (P): CA 63.635 63.635 64.267 -0.632 RESID 10 (P): CB 32.207 32.207 31.977 0.231 RESID 11 (L): N 120.566 120.566 118.301 2.265 RESID 11 (L): HA 4.221 4.221 4.173 0.048 RESID 11 (L): C 177.277 177.277 177.417 -0.140 RESID 11 (L): CA 54.938 54.938 56.550 -1.613 RESID 11 (L): CB 41.908 41.908 42.006 -0.098 RESID 11 (L): H 8.295 8.295 8.018 0.277 RESID 12 (E): N 122.415 122.415 116.557 5.858 RESID 12 (E): HA 4.384 4.384 4.623 -0.239 RESID 12 (E): CA 54.384 54.384 53.561 0.823 RESID 12 (E): CB 29.988 29.988 30.517 -0.529 RESID 12 (E): H 7.857 7.857 7.718 0.139 RESID 13 (P): HA 4.249 4.249 4.474 -0.225 RESID 13 (P): C 177.132 177.132 177.452 -0.320 RESID 13 (P): CA 63.458 63.458 62.930 0.528 RESID 13 (P): CB 31.862 31.862 32.147 -0.284 RESID 14 (R): N 121.214 121.214 123.034 -1.820 RESID 14 (R): HA 4.159 4.159 4.354 -0.195 RESID 14 (R): CA 56.162 56.162 56.491 -0.329 RESID 14 (R): CB 30.632 30.632 30.461 0.171 RESID 14 (R): H 8.337 8.337 8.471 -0.134 RESID 15 (G): N 109.686 109.686 108.933 0.753 RESID 15 (G): C 174.130 174.130 174.855 -0.725 RESID 15 (G): CA 45.312 45.312 44.322 0.991 RESID 15 (G): H 8.280 8.280 8.393 -0.113 RESID 16 (G): N 108.011 108.011 107.492 0.519 RESID 16 (G): C 172.056 172.056 174.927 -2.871 RESID 16 (G): CA 44.895 44.895 45.775 -0.880 RESID 16 (G): H 7.764 7.764 8.654 -0.890 RESID 17 (K): N 117.049 117.049 118.854 -1.805 RESID 17 (K): HA 4.135 4.135 3.985 0.150 RESID 17 (K): C 175.259 175.259 177.015 -1.756 RESID 17 (K): CA 53.914 53.914 58.888 -4.974 RESID 17 (K): CB 35.219 35.219 32.428 2.791 RESID 17 (K): H 7.347 7.347 8.217 -0.870 RESID 18 (H): N 120.426 120.426 115.358 5.068 RESID 18 (H): C 175.419 175.419 174.733 0.686 RESID 18 (H): CA 57.086 57.086 57.830 -0.744 RESID 18 (H): CB 30.492 30.492 30.262 0.230 RESID 19 (I): N 126.193 126.193 116.666 9.527 RESID 19 (I): HA 4.454 4.454 4.474 -0.020 RESID 19 (I): C 175.138 175.138 175.530 -0.392 RESID 19 (I): CA 59.189 59.189 58.605 0.584 RESID 19 (I): CB 41.816 41.816 37.304 4.512 RESID 19 (I): H 8.180 8.180 7.112 1.068 RESID 20 (C): N 127.805 127.805 126.799 1.006 RESID 20 (C): HA 4.915 4.915 4.490 0.425 RESID 20 (C): C 174.996 174.996 175.936 -0.940 RESID 20 (C): CA 57.370 57.370 58.573 -1.203 RESID 20 (C): CB 32.008 32.008 29.587 2.421 RESID 20 (C): H 8.382 8.382 8.694 -0.312 RESID 21 (A): N 135.406 135.406 129.319 6.087 RESID 21 (A): HA 4.162 4.162 4.265 -0.103 RESID 21 (A): C 177.885 177.885 177.603 0.282 RESID 21 (A): CA 54.492 54.492 54.331 0.161 RESID 21 (A): CB 19.625 19.625 18.931 0.694 RESID 21 (A): H 8.742 8.742 8.812 -0.070 RESID 22 (I): N 119.063 119.063 116.563 2.500 RESID 22 (I): HA 3.861 3.861 4.151 -0.290 RESID 22 (I): C 176.914 176.914 177.095 -0.181 RESID 22 (I): CA 63.218 63.218 62.305 0.913 RESID 22 (I): CB 37.371 37.371 39.312 -1.941 RESID 22 (I): H 8.150 8.150 7.458 0.692 RESID 23 (C): N 114.362 114.362 118.472 -4.110 RESID 23 (C): C 176.216 176.216 176.063 0.153 RESID 23 (C): CA 57.878 57.878 59.513 -1.635 RESID 23 (C): CB 30.456 30.456 26.493 3.963 RESID 23 (C): H 7.238 7.238 8.385 -1.147 RESID 24 (G): N 111.898 111.898 108.335 3.563 RESID 24 (G): C 173.367 173.367 174.410 -1.043 RESID 24 (G): CA 46.222 46.222 46.545 -0.323 RESID 24 (G): H 7.566 7.566 8.384 -0.818 RESID 25 (N): N 117.684 117.684 115.618 2.066 RESID 25 (N): HA 4.763 4.763 5.069 -0.306 RESID 25 (N): C 174.631 174.631 174.295 0.336 RESID 25 (N): CA 51.901 51.901 53.227 -1.326 RESID 25 (N): CB 40.666 40.666 39.965 0.701 RESID 25 (N): H 7.781 7.781 8.546 -0.765 RESID 26 (N): N 118.294 118.294 117.408 0.886 RESID 26 (N): HA 4.570 4.570 4.955 -0.385 RESID 26 (N): C 175.502 175.502 175.457 0.045 RESID 26 (N): CA 53.980 53.980 53.544 0.436 RESID 26 (N): CB 38.066 38.066 38.649 -0.583 RESID 26 (N): H 8.562 8.562 8.325 0.237 RESID 27 (A): N 126.538 126.538 122.443 4.095 RESID 27 (A): C 177.920 177.920 175.907 2.013 RESID 27 (A): CA 53.567 53.567 52.482 1.085 RESID 27 (A): CB 18.852 18.852 16.704 2.148 RESID 27 (A): H 8.217 8.217 8.354 -0.137 RESID 28 (E): N 112.911 112.911 117.803 -4.892 RESID 28 (E): HA 4.099 4.099 4.225 -0.126 RESID 28 (E): C 177.423 177.423 176.130 1.293 RESID 28 (E): CA 57.783 57.783 56.235 1.548 RESID 28 (E): CB 30.926 30.926 30.312 0.614 RESID 28 (E): H 8.608 8.608 8.467 0.141 RESID 29 (D): N 116.209 116.209 122.471 -6.262 RESID 29 (D): HA 4.434 4.434 4.229 0.205 RESID 29 (D): C 174.486 174.486 176.471 -1.985 RESID 29 (D): CA 55.349 55.349 53.220 2.129 RESID 29 (D): CB 42.596 42.596 40.561 2.035 RESID 29 (D): H 7.272 7.272 7.645 -0.373 RESID 30 (Y): N 116.344 116.344 118.885 -2.541 RESID 30 (Y): CA 57.018 57.018 58.517 -1.499 RESID 30 (Y): CB 43.459 43.459 38.052 5.407 RESID 30 (Y): H 7.281 7.281 8.145 -0.864 RESID 31 (K): C 177.018 177.018 175.815 1.203 RESID 32 (H): N 116.170 116.170 115.359 0.811 RESID 32 (H): HA 3.802 3.802 4.555 -0.753 RESID 32 (H): C 173.979 173.979 177.192 -3.213 RESID 32 (H): CA 55.136 55.136 58.704 -3.568 RESID 32 (H): CB 33.128 33.128 30.165 2.963 RESID 32 (H): H 7.691 7.691 8.590 -0.899 RESID 33 (T): N 108.605 108.605 110.790 -2.185 RESID 33 (T): HA 4.424 4.424 4.244 0.180 RESID 33 (T): C 175.107 175.107 175.442 -0.335 RESID 33 (T): CA 60.218 60.218 63.504 -3.286 RESID 33 (T): CB 69.476 69.476 68.962 0.514 RESID 33 (T): H 8.051 8.051 7.877 0.174 RESID 34 (D): N 121.404 121.404 120.404 1.000 RESID 34 (D): HA 4.590 4.590 4.488 0.102 RESID 34 (D): C 175.334 175.334 176.267 -0.933 RESID 34 (D): CA 53.564 53.564 56.185 -2.621 RESID 34 (D): CB 40.420 40.420 40.791 -0.371 RESID 34 (D): H 7.973 7.973 8.381 -0.408 RESID 35 (M): N 119.898 119.898 118.423 1.475 RESID 35 (M): HA 4.398 4.398 4.414 -0.016 RESID 35 (M): C 174.846 174.846 175.761 -0.915 RESID 35 (M): CA 55.631 55.631 55.623 0.008 RESID 35 (M): CB 33.382 33.382 33.501 -0.119 RESID 35 (M): H 7.585 7.585 7.344 0.241 RESID 36 (D): N 123.631 123.631 122.518 1.113 RESID 36 (D): HA 4.486 4.486 4.586 -0.100 RESID 36 (D): C 176.456 176.456 176.177 0.279 RESID 36 (D): CA 54.279 54.279 54.148 0.131 RESID 36 (D): CB 41.156 41.156 40.669 0.487 RESID 36 (D): H 8.360 8.360 8.300 0.060 RESID 37 (L): N 123.812 123.812 126.560 -2.748 RESID 37 (L): HA 4.303 4.303 4.450 -0.147 RESID 37 (L): C 177.554 177.554 178.125 -0.571 RESID 37 (L): CA 55.317 55.317 54.665 0.652 RESID 37 (L): CB 41.945 41.945 42.571 -0.626 RESID 37 (L): H 8.224 8.224 8.343 -0.119 RESID 38 (T): N 113.723 113.723 114.874 -1.151 RESID 38 (T): HA 4.153 4.153 4.189 -0.036 RESID 38 (T): C 174.786 174.786 174.672 0.114 RESID 38 (T): CA 62.673 62.673 64.475 -1.802 RESID 38 (T): CB 69.792 69.792 69.391 0.401 RESID 38 (T): H 8.321 8.321 8.399 -0.078 RESID 39 (Y): N 121.098 121.098 118.680 2.418 RESID 39 (Y): C 175.992 175.992 173.662 2.330 RESID 39 (Y): CA 58.083 58.083 56.766 1.317 RESID 39 (Y): CB 38.309 38.309 39.920 -1.611 RESID 39 (Y): H 7.920 7.920 7.859 0.061 RESID 40 (T): N 113.380 113.380 113.739 -0.359 RESID 40 (T): C 174.356 174.356 172.840 1.516 RESID 40 (T): CA 61.801 61.801 60.442 1.359 RESID 40 (T): CB 69.965 69.965 71.441 -1.476 RESID 40 (T): H 7.885 7.885 8.197 -0.312 RESID 41 (D): N 121.537 121.537 123.196 -1.659 RESID 41 (D): HA 4.468 4.468 4.736 -0.268 RESID 41 (D): C 176.338 176.338 176.474 -0.136 RESID 41 (D): CA 54.674 54.674 54.089 0.585 RESID 41 (D): CB 40.996 40.996 41.346 -0.350 RESID 41 (D): H 8.184 8.184 8.455 -0.271 RESID 42 (R): N 119.745 119.745 122.886 -3.141 RESID 42 (R): HA 4.171 4.171 3.895 0.276 RESID 42 (R): C 175.906 175.906 175.347 0.559 RESID 42 (R): CA 56.644 56.644 57.757 -1.113 RESID 42 (R): CB 30.788 30.788 30.652 0.136 RESID 42 (R): H 7.997 7.997 8.472 -0.475 RESID 43 (D): N 119.314 119.314 119.373 -0.059 RESID 43 (D): HA 4.503 4.503 4.536 -0.033 RESID 43 (D): C 175.599 175.599 175.323 0.276 RESID 43 (D): CA 54.368 54.368 54.150 0.218 RESID 43 (D): CB 41.071 41.071 40.351 0.720 RESID 43 (D): H 8.181 8.181 8.009 0.172 RESID 44 (Y): N 120.178 120.178 123.936 -3.758 RESID 44 (Y): HA 4.324 4.324 4.446 -0.122 RESID 44 (Y): C 175.321 175.321 176.767 -1.446 RESID 44 (Y): CA 58.553 58.553 58.532 0.021 RESID 44 (Y): CB 38.614 38.614 39.049 -0.435 RESID 44 (Y): H 7.806 7.806 8.290 -0.484 RESID 45 (K): N 123.353 123.353 123.799 -0.446 RESID 45 (K): CA 55.745 55.745 56.078 -0.333 RESID 45 (K): CB 33.789 33.789 33.208 0.581 RESID 45 (K): H 7.731 7.731 8.544 -0.813 RESID 47 (C): N 125.060 125.060 122.296 2.764 RESID 47 (C): H 8.811 8.811 8.053 0.758 RESID 48 (E): C 178.473 178.473 175.599 2.874 RESID 49 (S): N 120.359 120.359 114.868 5.491 RESID 49 (S): C 172.276 172.276 172.757 -0.481 RESID 49 (S): CA 61.125 61.125 57.919 3.206 RESID 49 (S): CB 63.224 63.224 63.178 0.046 RESID 49 (S): H 8.737 8.737 8.252 0.485 RESID 50 (Y): N 110.556 110.556 121.598 -11.042 RESID 50 (Y): C 175.624 175.624 175.878 -0.254 RESID 50 (Y): CA 59.205 59.205 58.678 0.527 RESID 50 (Y): CB 38.197 38.197 38.660 -0.463 RESID 50 (Y): H 6.326 6.326 8.379 -2.053 RESID 51 (H): N 119.871 119.871 116.255 3.616 RESID 51 (H): HA 3.757 3.757 4.294 -0.537 RESID 51 (H): C 176.588 176.588 174.736 1.852 RESID 51 (H): CA 59.323 59.323 56.943 2.380 RESID 51 (H): CB 27.514 27.514 27.483 0.031 RESID 51 (H): H 5.890 5.890 7.768 -1.878 RESID 52 (K): N 122.505 122.505 117.628 4.877 RESID 52 (K): C 178.958 178.958 176.984 1.974 RESID 52 (K): CA 58.922 58.922 58.708 0.214 RESID 52 (K): CB 31.291 31.291 33.001 -1.710 RESID 52 (K): H 7.660 7.660 8.088 -0.428 RESID 53 (C): N 117.268 117.268 113.943 3.325 RESID 53 (C): C 179.241 179.241 173.474 5.767 RESID 53 (C): CA 64.802 64.802 58.238 6.564 RESID 53 (C): CB 30.906 30.906 31.300 -0.394 RESID 53 (C): H 8.256 8.256 7.717 0.539 RESID 54 (S): N 111.716 111.716 119.692 -7.976 RESID 54 (S): HA 3.839 3.839 4.132 -0.293 RESID 54 (S): C 175.922 175.922 174.846 1.076 RESID 54 (S): CA 60.263 60.263 59.467 0.796 RESID 54 (S): CB 64.120 64.120 62.100 2.020 RESID 54 (S): H 7.671 7.671 8.649 -0.978 RESID 55 (D): N 119.056 119.056 122.462 -3.406 RESID 55 (D): HA 4.295 4.295 4.404 -0.109 RESID 55 (D): C 178.101 178.101 178.132 -0.031 RESID 55 (D): CA 57.387 57.387 56.706 0.681 RESID 55 (D): CB 40.315 40.315 40.704 -0.389 RESID 55 (D): H 7.438 7.438 8.738 -1.300 RESID 56 (L): N 118.324 118.324 118.673 -0.349 RESID 56 (L): HA 4.168 4.168 4.130 0.038 RESID 56 (L): C 176.250 176.250 177.323 -1.073 RESID 56 (L): CA 55.333 55.333 55.964 -0.631 RESID 56 (L): CB 43.173 43.173 41.848 1.325 RESID 56 (L): H 7.565 7.565 7.712 -0.147 RESID 57 (C): N 124.095 124.095 119.366 4.729 RESID 57 (C): HA 4.255 4.255 4.627 -0.372 RESID 57 (C): C 177.371 177.371 175.473 1.898 RESID 57 (C): CA 59.255 59.255 58.213 1.042 RESID 57 (C): CB 30.128 30.128 26.787 3.341 RESID 57 (C): H 7.265 7.265 7.916 -0.651 RESID 58 (Q): N 131.839 131.839 128.789 3.050 RESID 58 (Q): HA 3.923 3.923 4.076 -0.153 RESID 58 (Q): C 178.435 178.435 176.972 1.463 RESID 58 (Q): CA 59.288 59.288 58.276 1.012 RESID 58 (Q): CB 28.195 28.195 28.498 -0.304 RESID 58 (Q): H 9.451 9.451 8.872 0.579 RESID 59 (Y): N 124.026 124.026 119.327 4.699 RESID 59 (Y): HA 4.429 4.429 4.555 -0.126 RESID 59 (Y): C 178.722 178.722 177.289 1.433 RESID 59 (Y): CA 60.295 60.295 61.468 -1.173 RESID 59 (Y): CB 38.591 38.591 38.762 -0.171 RESID 59 (Y): H 8.699 8.699 8.126 0.573 RESID 60 (C): N 122.268 122.268 117.762 4.506 RESID 60 (C): HA 4.317 4.317 4.599 -0.282 RESID 60 (C): C 176.011 176.011 176.999 -0.988 RESID 60 (C): CA 64.499 64.499 61.579 2.920 RESID 60 (C): CB 30.203 30.203 26.067 4.136 RESID 60 (C): H 8.432 8.432 7.929 0.503 RESID 61 (R): N 116.449 116.449 118.225 -1.776 RESID 61 (R): HA 3.895 3.895 3.929 -0.034 RESID 61 (R): C 176.965 176.965 177.966 -1.001 RESID 61 (R): CA 58.336 58.336 59.201 -0.865 RESID 61 (R): CB 29.771 29.771 29.939 -0.168 RESID 61 (R): H 7.265 7.265 7.711 -0.446 RESID 62 (Y): N 117.341 117.341 116.346 0.995 RESID 62 (Y): HA 4.469 4.469 4.387 0.082 RESID 62 (Y): C 175.562 175.562 177.206 -1.644 RESID 62 (Y): CA 58.566 58.566 59.729 -1.163 RESID 62 (Y): CB 39.182 39.182 39.581 -0.399 RESID 62 (Y): H 7.259 7.259 7.453 -0.194 RESID 63 (Q): N 121.663 121.663 118.017 3.646 RESID 63 (Q): HA 4.210 4.210 4.581 -0.371 RESID 63 (Q): C 173.076 173.076 174.855 -1.779 RESID 63 (Q): CA 54.492 54.492 54.727 -0.235 RESID 63 (Q): CB 29.401 29.401 31.348 -1.947 RESID 63 (Q): H 7.856 7.856 8.353 -0.497 RESID 64 (K): N 127.668 127.668 125.637 2.031 RESID 64 (K): HA 4.301 4.301 4.163 0.138 RESID 64 (K): C 177.301 177.301 175.845 1.456 RESID 64 (K): CA 58.182 58.182 57.273 0.909 RESID 64 (K): CB 32.514 32.514 32.255 0.259 RESID 64 (K): H 8.204 8.204 8.701 -0.497 RESID 65 (D): N 131.040 131.040 124.727 6.313 RESID 65 (D): C 174.529 174.529 177.112 -2.583 RESID 65 (D): CA 53.232 53.232 53.934 -0.702 RESID 65 (D): CB 41.222 41.222 41.703 -0.481 RESID 65 (D): H 8.677 8.677 8.632 0.045 RESID 66 (L): N 125.688 125.688 120.869 4.819 RESID 66 (L): HA 4.088 4.088 3.983 0.105 RESID 66 (L): C 178.676 178.676 178.016 0.660 RESID 66 (L): CA 57.836 57.836 56.576 1.260 RESID 66 (L): CB 43.196 43.196 41.401 1.795 RESID 66 (L): H 8.733 8.733 8.053 0.680 RESID 67 (A): N 119.916 119.916 121.211 -1.295 RESID 67 (A): C 180.513 180.513 178.658 1.855 RESID 67 (A): CA 55.151 55.151 54.334 0.818 RESID 67 (A): CB 18.118 18.118 18.613 -0.495 RESID 67 (A): H 8.076 8.076 7.605 0.471 RESID 68 (I): N 119.735 119.735 116.077 3.658 RESID 68 (I): HA 3.659 3.659 3.759 -0.100 RESID 68 (I): C 177.647 177.647 176.095 1.552 RESID 68 (I): CA 63.267 63.267 63.056 0.211 RESID 68 (I): CB 37.338 37.338 37.539 -0.201 RESID 68 (I): H 7.342 7.342 7.224 0.118 RESID 69 (H): N 119.542 119.542 120.645 -1.103 RESID 69 (H): HA 4.303 4.303 4.437 -0.134 RESID 69 (H): CA 59.224 59.224 56.136 3.088 RESID 69 (H): CB 28.569 28.569 30.370 -1.801 RESID 69 (H): H 6.608 6.608 8.088 -1.480 RESID 84 (G): C 174.391 174.391 174.551 -0.160 RESID 84 (G): CA 45.472 45.472 45.738 -0.266 RESID 85 (T): N 112.734 112.734 113.233 -0.499 RESID 85 (T): C 175.056 175.056 174.602 0.454 RESID 85 (T): CA 61.980 61.980 60.991 0.989 RESID 85 (T): CB 69.868 69.868 70.460 -0.592 RESID 85 (T): H 8.012 8.012 7.460 0.552 RESID 86 (G): N 111.173 111.173 107.989 3.184 RESID 86 (G): C 172.909 172.909 174.092 -1.183 RESID 86 (G): CA 45.268 45.268 44.370 0.899 RESID 86 (G): H 8.276 8.276 8.200 0.076 N HA C CA CB H RESID 5 (V): 0.462 -0.039 ----- -0.785 0.203 0.000 RESID 6 (P): ----- 0.062 -0.736 -0.758 0.009 ----- RESID 7 (Y): 1.001 0.073 ----- -0.925 0.381 0.026 RESID 8 (P): ----- -0.188 0.417 0.200 -0.737 ----- RESID 9 (D): 4.053 -0.345 ----- -0.378 -0.123 -0.161 RESID 10 (P): ----- -0.001 -0.615 -0.632 0.231 ----- RESID 11 (L): 2.265 0.048 -0.140 -1.613 -0.098 0.277 RESID 12 (E): 5.858 -0.239 ----- 0.823 -0.529 0.139 RESID 13 (P): ----- -0.225 -0.320 0.528 -0.284 ----- RESID 14 (R): -1.820 -0.195 ----- -0.329 0.171 -0.134 RESID 15 (G): 0.753 ----- -0.725 0.991 ----- -0.113 RESID 16 (G): 0.519 ----- -2.871 -0.880 ----- -0.890 RESID 17 (K): -1.805 0.150 -1.756 -4.974 2.791 -0.870 RESID 18 (H): 5.068 ----- 0.686 -0.744 0.230 ----- RESID 19 (I): 9.527 -0.020 -0.392 0.584 4.512 1.068 RESID 20 (C): 1.006 0.425 -0.940 -1.203 2.421 -0.312 RESID 21 (A): 6.087 -0.103 0.282 0.161 0.694 -0.070 RESID 22 (I): 2.500 -0.290 -0.181 0.913 -1.941 0.692 RESID 23 (C): -4.110 ----- 0.153 -1.635 3.963 -1.147 RESID 24 (G): 3.563 ----- -1.043 -0.323 ----- -0.818 RESID 25 (N): 2.066 -0.306 0.336 -1.326 0.701 -0.765 RESID 26 (N): 0.886 -0.385 0.045 0.436 -0.583 0.237 RESID 27 (A): 4.095 ----- 2.013 1.085 2.148 -0.137 RESID 28 (E): -4.892 -0.126 1.293 1.548 0.614 0.141 RESID 29 (D): -6.262 0.205 -1.985 2.129 2.035 -0.373 RESID 30 (Y): -2.541 ----- ----- -1.499 5.407 -0.864 RESID 31 (K): ----- ----- 1.203 ----- ----- ----- RESID 32 (H): 0.811 -0.753 -3.213 -3.568 2.963 -0.899 RESID 33 (T): -2.185 0.180 -0.335 -3.286 0.514 0.174 RESID 34 (D): 1.000 0.102 -0.933 -2.621 -0.371 -0.408 RESID 35 (M): 1.475 -0.016 -0.915 0.008 -0.119 0.241 RESID 36 (D): 1.113 -0.100 0.279 0.131 0.487 0.060 RESID 37 (L): -2.748 -0.147 -0.571 0.652 -0.626 -0.119 RESID 38 (T): -1.151 -0.036 0.114 -1.802 0.401 -0.078 RESID 39 (Y): 2.418 ----- 2.330 1.317 -1.611 0.061 RESID 40 (T): -0.359 ----- 1.516 1.359 -1.476 -0.312 RESID 41 (D): -1.659 -0.268 -0.136 0.585 -0.350 -0.271 RESID 42 (R): -3.141 0.276 0.559 -1.113 0.136 -0.475 RESID 43 (D): -0.059 -0.033 0.276 0.218 0.720 0.172 RESID 44 (Y): -3.758 -0.122 -1.446 0.021 -0.435 -0.484 RESID 45 (K): -0.446 ----- ----- -0.333 0.581 -0.813 RESID 47 (C): 2.764 ----- ----- ----- ----- 0.758 RESID 48 (E): ----- ----- 2.874 ----- ----- ----- RESID 49 (S): 5.491 ----- -0.481 3.206 0.046 0.485 RESID 50 (Y): -11.042 ----- -0.254 0.527 -0.463 -2.053 RESID 51 (H): 3.616 -0.537 1.852 2.380 0.031 -1.878 RESID 52 (K): 4.877 ----- 1.974 0.214 -1.710 -0.428 RESID 53 (C): 3.325 ----- 5.767 6.564 -0.394 0.539 RESID 54 (S): -7.976 -0.293 1.076 0.796 2.020 -0.978 RESID 55 (D): -3.406 -0.109 -0.031 0.681 -0.389 -1.300 RESID 56 (L): -0.349 0.038 -1.073 -0.631 1.325 -0.147 RESID 57 (C): 4.729 -0.372 1.898 1.042 3.341 -0.651 RESID 58 (Q): 3.050 -0.153 1.463 1.012 -0.304 0.579 RESID 59 (Y): 4.699 -0.126 1.433 -1.173 -0.171 0.573 RESID 60 (C): 4.506 -0.282 -0.988 2.920 4.136 0.503 RESID 61 (R): -1.776 -0.034 -1.001 -0.865 -0.168 -0.446 RESID 62 (Y): 0.995 0.082 -1.644 -1.163 -0.399 -0.194 RESID 63 (Q): 3.646 -0.371 -1.779 -0.235 -1.947 -0.497 RESID 64 (K): 2.031 0.138 1.456 0.909 0.259 -0.497 RESID 65 (D): 6.313 ----- -2.583 -0.702 -0.481 0.045 RESID 66 (L): 4.819 0.105 0.660 1.260 1.795 0.680 RESID 67 (A): -1.295 ----- 1.855 0.818 -0.495 0.471 RESID 68 (I): 3.658 -0.100 1.552 0.211 -0.201 0.118 RESID 69 (H): -1.103 -0.134 ----- 3.088 -1.801 -1.480 RESID 84 (G): ----- ----- -0.160 -0.266 ----- ----- RESID 85 (T): -0.499 ----- 0.454 0.989 -0.592 0.552 RESID 86 (G): 3.184 ----- -1.183 0.899 ----- 0.076 DATA CS_STAT_INFO N RMS: 3.800 ppm Count: 60 Average Difference: -0.897 +/- 3.723 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 56 Average Difference: 0.089 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 1.505 ppm Count: 59 Average Difference: -0.094 +/- 1.515 ppm DATA CS_STAT_INFO CA RMS: 1.667 ppm Count: 65 Average Difference: -0.081 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 60 Average Difference: -0.429 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 59 Average Difference: 0.210 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.381 0.010 RESID 4 (P): C 176.097 176.097 176.351 -0.254 RESID 4 (P): CA 62.965 62.965 63.081 -0.116 RESID 4 (P): CB 31.902 31.902 31.992 -0.090 RESID 5 (V): N 121.993 121.993 120.190 1.803 RESID 5 (V): HA 4.341 4.341 4.359 -0.018 RESID 5 (V): CA 59.763 59.763 60.187 -0.424 RESID 5 (V): CB 32.567 32.567 30.508 2.059 RESID 5 (V): H 8.149 8.149 7.749 0.400 RESID 6 (P): HA 4.256 4.256 4.326 -0.070 RESID 6 (P): C 176.167 176.167 176.093 0.074 RESID 6 (P): CA 63.138 63.138 63.781 -0.643 RESID 6 (P): CB 31.877 31.877 31.847 0.030 RESID 7 (Y): N 121.107 121.107 120.071 1.036 RESID 7 (Y): HA 4.443 4.443 4.364 0.079 RESID 7 (Y): CA 55.602 55.602 56.629 -1.027 RESID 7 (Y): CB 38.212 38.212 36.891 1.321 RESID 7 (Y): H 7.945 7.945 8.305 -0.360 RESID 8 (P): HA 4.288 4.288 4.511 -0.223 RESID 8 (P): C 176.122 176.122 175.379 0.743 RESID 8 (P): CA 62.983 62.983 62.827 0.156 RESID 8 (P): CB 31.913 31.913 33.837 -1.924 RESID 9 (D): N 122.332 122.332 115.398 6.934 RESID 9 (D): HA 4.466 4.466 4.589 -0.123 RESID 9 (D): CA 52.317 52.317 55.003 -2.686 RESID 9 (D): CB 41.371 41.371 39.987 1.384 RESID 9 (D): H 8.204 8.204 8.338 -0.134 RESID 10 (P): HA 4.309 4.309 4.328 -0.019 RESID 10 (P): C 177.003 177.003 177.823 -0.820 RESID 10 (P): CA 63.635 63.635 64.145 -0.510 RESID 10 (P): CB 32.207 32.207 31.612 0.595 RESID 11 (L): N 120.566 120.566 118.671 1.895 RESID 11 (L): HA 4.221 4.221 4.183 0.038 RESID 11 (L): C 177.277 177.277 176.970 0.307 RESID 11 (L): CA 54.938 54.938 56.712 -1.774 RESID 11 (L): CB 41.908 41.908 41.915 -0.007 RESID 11 (L): H 8.295 8.295 7.896 0.399 RESID 12 (E): N 122.415 122.415 116.172 6.243 RESID 12 (E): HA 4.384 4.384 4.550 -0.166 RESID 12 (E): CA 54.384 54.384 53.998 0.386 RESID 12 (E): CB 29.988 29.988 29.783 0.205 RESID 12 (E): H 7.857 7.857 8.033 -0.176 RESID 13 (P): HA 4.249 4.249 4.408 -0.159 RESID 13 (P): C 177.132 177.132 177.105 0.027 RESID 13 (P): CA 63.458 63.458 63.598 -0.140 RESID 13 (P): CB 31.862 31.862 31.997 -0.135 RESID 14 (R): N 121.214 121.214 118.215 2.999 RESID 14 (R): HA 4.159 4.159 4.233 -0.074 RESID 14 (R): CA 56.162 56.162 55.961 0.201 RESID 14 (R): CB 30.632 30.632 30.512 0.120 RESID 14 (R): H 8.337 8.337 7.769 0.568 RESID 15 (G): N 109.686 109.686 108.775 0.911 RESID 15 (G): C 174.130 174.130 174.994 -0.864 RESID 15 (G): CA 45.312 45.312 45.430 -0.118 RESID 15 (G): H 8.280 8.280 8.636 -0.356 RESID 16 (G): N 108.011 108.011 108.265 -0.254 RESID 16 (G): C 172.056 172.056 175.995 -3.939 RESID 16 (G): CA 44.895 44.895 45.604 -0.709 RESID 16 (G): H 7.764 7.764 8.401 -0.637 RESID 17 (K): N 117.049 117.049 119.633 -2.584 RESID 17 (K): HA 4.135 4.135 4.067 0.068 RESID 17 (K): C 175.259 175.259 177.237 -1.978 RESID 17 (K): CA 53.914 53.914 58.144 -4.230 RESID 17 (K): CB 35.219 35.219 32.328 2.891 RESID 17 (K): H 7.347 7.347 8.288 -0.941 RESID 18 (H): N 120.426 120.426 115.425 5.001 RESID 18 (H): C 175.419 175.419 175.216 0.203 RESID 18 (H): CA 57.086 57.086 57.895 -0.809 RESID 18 (H): CB 30.492 30.492 30.069 0.423 RESID 19 (I): N 126.193 126.193 117.311 8.882 RESID 19 (I): HA 4.454 4.454 4.539 -0.085 RESID 19 (I): C 175.138 175.138 175.540 -0.402 RESID 19 (I): CA 59.189 59.189 58.366 0.823 RESID 19 (I): CB 41.816 41.816 37.491 4.325 RESID 19 (I): H 8.180 8.180 7.258 0.922 RESID 20 (C): N 127.805 127.805 126.879 0.926 RESID 20 (C): HA 4.915 4.915 4.507 0.408 RESID 20 (C): C 174.996 174.996 175.981 -0.985 RESID 20 (C): CA 57.370 57.370 58.588 -1.218 RESID 20 (C): CB 32.008 32.008 29.613 2.395 RESID 20 (C): H 8.382 8.382 8.735 -0.353 RESID 21 (A): N 135.406 135.406 129.345 6.061 RESID 21 (A): HA 4.162 4.162 4.252 -0.090 RESID 21 (A): C 177.885 177.885 177.659 0.226 RESID 21 (A): CA 54.492 54.492 54.429 0.063 RESID 21 (A): CB 19.625 19.625 18.958 0.667 RESID 21 (A): H 8.742 8.742 8.838 -0.096 RESID 22 (I): N 119.063 119.063 116.417 2.646 RESID 22 (I): HA 3.861 3.861 4.150 -0.289 RESID 22 (I): C 176.914 176.914 177.118 -0.204 RESID 22 (I): CA 63.218 63.218 62.335 0.883 RESID 22 (I): CB 37.371 37.371 39.341 -1.970 RESID 22 (I): H 8.150 8.150 7.477 0.673 RESID 23 (C): N 114.362 114.362 118.313 -3.951 RESID 23 (C): C 176.216 176.216 176.092 0.124 RESID 23 (C): CA 57.878 57.878 59.544 -1.665 RESID 23 (C): CB 30.456 30.456 26.438 4.018 RESID 23 (C): H 7.238 7.238 8.350 -1.112 RESID 24 (G): N 111.898 111.898 108.230 3.668 RESID 24 (G): C 173.367 173.367 174.387 -1.020 RESID 24 (G): CA 46.222 46.222 46.557 -0.335 RESID 24 (G): H 7.566 7.566 8.462 -0.896 RESID 25 (N): N 117.684 117.684 115.495 2.189 RESID 25 (N): HA 4.763 4.763 5.107 -0.344 RESID 25 (N): C 174.631 174.631 174.434 0.197 RESID 25 (N): CA 51.901 51.901 53.255 -1.354 RESID 25 (N): CB 40.666 40.666 39.931 0.735 RESID 25 (N): H 7.781 7.781 8.559 -0.778 RESID 26 (N): N 118.294 118.294 117.760 0.534 RESID 26 (N): HA 4.570 4.570 4.742 -0.172 RESID 26 (N): C 175.502 175.502 175.171 0.331 RESID 26 (N): CA 53.980 53.980 53.674 0.306 RESID 26 (N): CB 38.066 38.066 38.236 -0.170 RESID 26 (N): H 8.562 8.562 8.490 0.072 RESID 27 (A): N 126.538 126.538 122.702 3.836 RESID 27 (A): C 177.920 177.920 175.873 2.047 RESID 27 (A): CA 53.567 53.567 52.409 1.158 RESID 27 (A): CB 18.852 18.852 16.776 2.076 RESID 27 (A): H 8.217 8.217 8.395 -0.178 RESID 28 (E): N 112.911 112.911 117.443 -4.532 RESID 28 (E): HA 4.099 4.099 4.313 -0.214 RESID 28 (E): C 177.423 177.423 175.836 1.587 RESID 28 (E): CA 57.783 57.783 56.340 1.443 RESID 28 (E): CB 30.926 30.926 30.997 -0.071 RESID 28 (E): H 8.608 8.608 8.462 0.146 RESID 29 (D): N 116.209 116.209 120.281 -4.072 RESID 29 (D): HA 4.434 4.434 4.504 -0.070 RESID 29 (D): C 174.486 174.486 174.563 -0.077 RESID 29 (D): CA 55.349 55.349 52.868 2.481 RESID 29 (D): CB 42.596 42.596 42.019 0.577 RESID 29 (D): H 7.272 7.272 7.633 -0.361 RESID 30 (Y): N 116.344 116.344 120.706 -4.362 RESID 30 (Y): CA 57.018 57.018 58.749 -1.731 RESID 30 (Y): CB 43.459 43.459 38.510 4.949 RESID 30 (Y): H 7.281 7.281 8.170 -0.889 RESID 31 (K): C 177.018 177.018 176.413 0.605 RESID 32 (H): N 116.170 116.170 117.758 -1.588 RESID 32 (H): HA 3.802 3.802 4.530 -0.728 RESID 32 (H): C 173.979 173.979 177.236 -3.257 RESID 32 (H): CA 55.136 55.136 59.035 -3.900 RESID 32 (H): CB 33.128 33.128 30.315 2.813 RESID 32 (H): H 7.691 7.691 8.335 -0.644 RESID 33 (T): N 108.605 108.605 111.135 -2.530 RESID 33 (T): HA 4.424 4.424 4.224 0.200 RESID 33 (T): C 175.107 175.107 175.084 0.023 RESID 33 (T): CA 60.218 60.218 63.439 -3.221 RESID 33 (T): CB 69.476 69.476 68.715 0.761 RESID 33 (T): H 8.051 8.051 8.371 -0.320 RESID 34 (D): N 121.404 121.404 119.461 1.943 RESID 34 (D): HA 4.590 4.590 4.504 0.086 RESID 34 (D): C 175.334 175.334 176.618 -1.284 RESID 34 (D): CA 53.564 53.564 55.807 -2.243 RESID 34 (D): CB 40.420 40.420 40.933 -0.513 RESID 34 (D): H 7.973 7.973 7.974 -0.001 RESID 35 (M): N 119.898 119.898 119.332 0.566 RESID 35 (M): HA 4.398 4.398 4.416 -0.018 RESID 35 (M): C 174.846 174.846 175.646 -0.800 RESID 35 (M): CA 55.631 55.631 55.301 0.330 RESID 35 (M): CB 33.382 33.382 33.101 0.281 RESID 35 (M): H 7.585 7.585 7.463 0.122 RESID 36 (D): N 123.631 123.631 122.372 1.259 RESID 36 (D): HA 4.486 4.486 4.588 -0.102 RESID 36 (D): C 176.456 176.456 176.021 0.435 RESID 36 (D): CA 54.279 54.279 54.485 -0.206 RESID 36 (D): CB 41.156 41.156 41.199 -0.043 RESID 36 (D): H 8.360 8.360 8.333 0.027 RESID 37 (L): N 123.812 123.812 121.346 2.466 RESID 37 (L): HA 4.303 4.303 4.564 -0.261 RESID 37 (L): C 177.554 177.554 177.527 0.027 RESID 37 (L): CA 55.317 55.317 54.247 1.070 RESID 37 (L): CB 41.945 41.945 44.724 -2.779 RESID 37 (L): H 8.224 8.224 8.130 0.094 RESID 38 (T): N 113.723 113.723 113.709 0.014 RESID 38 (T): HA 4.153 4.153 4.269 -0.116 RESID 38 (T): C 174.786 174.786 174.218 0.568 RESID 38 (T): CA 62.673 62.673 63.443 -0.770 RESID 38 (T): CB 69.792 69.792 69.152 0.640 RESID 38 (T): H 8.321 8.321 8.531 -0.210 RESID 39 (Y): N 121.098 121.098 119.290 1.808 RESID 39 (Y): C 175.992 175.992 173.573 2.419 RESID 39 (Y): CA 58.083 58.083 56.144 1.939 RESID 39 (Y): CB 38.309 38.309 39.497 -1.188 RESID 39 (Y): H 7.920 7.920 7.240 0.680 RESID 40 (T): N 113.380 113.380 112.787 0.593 RESID 40 (T): C 174.356 174.356 173.759 0.597 RESID 40 (T): CA 61.801 61.801 60.950 0.851 RESID 40 (T): CB 69.965 69.965 71.180 -1.215 RESID 40 (T): H 7.885 7.885 8.147 -0.262 RESID 41 (D): N 121.537 121.537 121.332 0.205 RESID 41 (D): HA 4.468 4.468 4.669 -0.201 RESID 41 (D): C 176.338 176.338 177.190 -0.852 RESID 41 (D): CA 54.674 54.674 54.106 0.568 RESID 41 (D): CB 40.996 40.996 41.714 -0.718 RESID 41 (D): H 8.184 8.184 8.424 -0.240 RESID 42 (R): N 119.745 119.745 123.062 -3.317 RESID 42 (R): HA 4.171 4.171 3.905 0.266 RESID 42 (R): C 175.906 175.906 176.405 -0.499 RESID 42 (R): CA 56.644 56.644 57.540 -0.896 RESID 42 (R): CB 30.788 30.788 30.577 0.211 RESID 42 (R): H 7.997 7.997 8.410 -0.413 RESID 43 (D): N 119.314 119.314 120.048 -0.734 RESID 43 (D): HA 4.503 4.503 4.615 -0.112 RESID 43 (D): C 175.599 175.599 176.149 -0.550 RESID 43 (D): CA 54.368 54.368 54.480 -0.112 RESID 43 (D): CB 41.071 41.071 40.456 0.615 RESID 43 (D): H 8.181 8.181 8.019 0.162 RESID 44 (Y): N 120.178 120.178 123.801 -3.623 RESID 44 (Y): HA 4.324 4.324 4.217 0.107 RESID 44 (Y): C 175.321 175.321 176.792 -1.471 RESID 44 (Y): CA 58.553 58.553 60.092 -1.539 RESID 44 (Y): CB 38.614 38.614 38.717 -0.103 RESID 44 (Y): H 7.806 7.806 8.208 -0.402 RESID 45 (K): N 123.353 123.353 120.676 2.677 RESID 45 (K): CA 55.745 55.745 56.040 -0.295 RESID 45 (K): CB 33.789 33.789 32.967 0.822 RESID 45 (K): H 7.731 7.731 8.070 -0.339 RESID 47 (C): N 125.060 125.060 122.209 2.851 RESID 47 (C): H 8.811 8.811 8.569 0.242 RESID 48 (E): C 178.473 178.473 176.041 2.432 RESID 49 (S): N 120.359 120.359 118.933 1.426 RESID 49 (S): C 172.276 172.276 173.580 -1.304 RESID 49 (S): CA 61.125 61.125 59.793 1.332 RESID 49 (S): CB 63.224 63.224 63.558 -0.334 RESID 49 (S): H 8.737 8.737 8.115 0.622 RESID 50 (Y): N 110.556 110.556 116.726 -6.170 RESID 50 (Y): C 175.624 175.624 174.087 1.537 RESID 50 (Y): CA 59.205 59.205 56.251 2.954 RESID 50 (Y): CB 38.197 38.197 41.276 -3.079 RESID 50 (Y): H 6.326 6.326 7.261 -0.935 RESID 51 (H): N 119.871 119.871 120.593 -0.722 RESID 51 (H): HA 3.757 3.757 4.579 -0.822 RESID 51 (H): C 176.588 176.588 175.146 1.442 RESID 51 (H): CA 59.323 59.323 56.111 3.212 RESID 51 (H): CB 27.514 27.514 28.538 -1.024 RESID 51 (H): H 5.890 5.890 8.583 -2.693 RESID 52 (K): N 122.505 122.505 120.661 1.844 RESID 52 (K): C 178.958 178.958 176.094 2.864 RESID 52 (K): CA 58.922 58.922 57.388 1.534 RESID 52 (K): CB 31.291 31.291 33.361 -2.070 RESID 52 (K): H 7.660 7.660 8.234 -0.574 RESID 53 (C): N 117.268 117.268 115.596 1.672 RESID 53 (C): C 179.241 179.241 173.894 5.347 RESID 53 (C): CA 64.802 64.802 58.460 6.342 RESID 53 (C): CB 30.906 30.906 29.621 1.285 RESID 53 (C): H 8.256 8.256 7.846 0.410 RESID 54 (S): N 111.716 111.716 117.742 -6.026 RESID 54 (S): HA 3.839 3.839 4.116 -0.277 RESID 54 (S): C 175.922 175.922 174.743 1.179 RESID 54 (S): CA 60.263 60.263 59.104 1.159 RESID 54 (S): CB 64.120 64.120 62.524 1.596 RESID 54 (S): H 7.671 7.671 8.450 -0.779 RESID 55 (D): N 119.056 119.056 121.042 -1.986 RESID 55 (D): HA 4.295 4.295 4.323 -0.028 RESID 55 (D): C 178.101 178.101 177.951 0.150 RESID 55 (D): CA 57.387 57.387 56.626 0.761 RESID 55 (D): CB 40.315 40.315 40.885 -0.570 RESID 55 (D): H 7.438 7.438 8.718 -1.280 RESID 56 (L): N 118.324 118.324 118.556 -0.232 RESID 56 (L): HA 4.168 4.168 4.098 0.070 RESID 56 (L): C 176.250 176.250 177.447 -1.197 RESID 56 (L): CA 55.333 55.333 56.124 -0.791 RESID 56 (L): CB 43.173 43.173 42.028 1.145 RESID 56 (L): H 7.565 7.565 7.658 -0.093 RESID 57 (C): N 124.095 124.095 118.682 5.413 RESID 57 (C): HA 4.255 4.255 4.677 -0.422 RESID 57 (C): C 177.371 177.371 175.296 2.075 RESID 57 (C): CA 59.255 59.255 58.065 1.190 RESID 57 (C): CB 30.128 30.128 26.839 3.289 RESID 57 (C): H 7.265 7.265 7.847 -0.582 RESID 58 (Q): N 131.839 131.839 128.218 3.621 RESID 58 (Q): HA 3.923 3.923 4.118 -0.195 RESID 58 (Q): C 178.435 178.435 177.769 0.666 RESID 58 (Q): CA 59.288 59.288 58.277 1.011 RESID 58 (Q): CB 28.195 28.195 28.536 -0.341 RESID 58 (Q): H 9.451 9.451 8.976 0.475 RESID 59 (Y): N 124.026 124.026 120.608 3.418 RESID 59 (Y): HA 4.429 4.429 4.525 -0.096 RESID 59 (Y): C 178.722 178.722 177.085 1.637 RESID 59 (Y): CA 60.295 60.295 61.428 -1.133 RESID 59 (Y): CB 38.591 38.591 38.576 0.015 RESID 59 (Y): H 8.699 8.699 8.234 0.465 RESID 60 (C): N 122.268 122.268 117.072 5.196 RESID 60 (C): HA 4.317 4.317 4.709 -0.392 RESID 60 (C): C 176.011 176.011 177.001 -0.990 RESID 60 (C): CA 64.499 64.499 61.174 3.325 RESID 60 (C): CB 30.203 30.203 25.865 4.338 RESID 60 (C): H 8.432 8.432 7.929 0.503 RESID 61 (R): N 116.449 116.449 118.896 -2.447 RESID 61 (R): HA 3.895 3.895 4.056 -0.161 RESID 61 (R): C 176.965 176.965 177.761 -0.796 RESID 61 (R): CA 58.336 58.336 58.757 -0.421 RESID 61 (R): CB 29.771 29.771 30.104 -0.333 RESID 61 (R): H 7.265 7.265 7.631 -0.366 RESID 62 (Y): N 117.341 117.341 116.743 0.598 RESID 62 (Y): HA 4.469 4.469 4.388 0.081 RESID 62 (Y): C 175.562 175.562 176.755 -1.193 RESID 62 (Y): CA 58.566 58.566 60.474 -1.908 RESID 62 (Y): CB 39.182 39.182 39.653 -0.471 RESID 62 (Y): H 7.259 7.259 7.706 -0.447 RESID 63 (Q): N 121.663 121.663 117.366 4.297 RESID 63 (Q): HA 4.210 4.210 4.580 -0.370 RESID 63 (Q): C 173.076 173.076 174.938 -1.862 RESID 63 (Q): CA 54.492 54.492 54.771 -0.279 RESID 63 (Q): CB 29.401 29.401 31.602 -2.201 RESID 63 (Q): H 7.856 7.856 7.765 0.091 RESID 64 (K): N 127.668 127.668 125.553 2.115 RESID 64 (K): HA 4.301 4.301 4.159 0.142 RESID 64 (K): C 177.301 177.301 175.975 1.326 RESID 64 (K): CA 58.182 58.182 57.445 0.737 RESID 64 (K): CB 32.514 32.514 32.512 0.002 RESID 64 (K): H 8.204 8.204 8.695 -0.491 RESID 65 (D): N 131.040 131.040 123.673 7.367 RESID 65 (D): C 174.529 174.529 177.209 -2.680 RESID 65 (D): CA 53.232 53.232 53.788 -0.556 RESID 65 (D): CB 41.222 41.222 41.573 -0.351 RESID 65 (D): H 8.677 8.677 8.451 0.226 RESID 66 (L): N 125.688 125.688 121.354 4.334 RESID 66 (L): HA 4.088 4.088 4.080 0.008 RESID 66 (L): C 178.676 178.676 178.432 0.244 RESID 66 (L): CA 57.836 57.836 57.049 0.787 RESID 66 (L): CB 43.196 43.196 41.496 1.700 RESID 66 (L): H 8.733 8.733 8.226 0.507 RESID 67 (A): N 119.916 119.916 122.760 -2.844 RESID 67 (A): C 180.513 180.513 178.708 1.805 RESID 67 (A): CA 55.151 55.151 54.800 0.351 RESID 67 (A): CB 18.118 18.118 18.532 -0.414 RESID 67 (A): H 8.076 8.076 7.882 0.194 RESID 68 (I): N 119.735 119.735 113.882 5.853 RESID 68 (I): HA 3.659 3.659 3.748 -0.089 RESID 68 (I): C 177.647 177.647 177.459 0.188 RESID 68 (I): CA 63.267 63.267 64.133 -0.866 RESID 68 (I): CB 37.338 37.338 37.574 -0.236 RESID 68 (I): H 7.342 7.342 7.343 -0.001 RESID 69 (H): N 119.542 119.542 120.142 -0.600 RESID 69 (H): HA 4.303 4.303 4.212 0.091 RESID 69 (H): CA 59.224 59.224 58.575 0.649 RESID 69 (H): CB 28.569 28.569 30.234 -1.665 RESID 69 (H): H 6.608 6.608 8.256 -1.648 RESID 84 (G): C 174.391 174.391 174.479 -0.088 RESID 84 (G): CA 45.472 45.472 44.590 0.882 RESID 85 (T): N 112.734 112.734 115.377 -2.643 RESID 85 (T): C 175.056 175.056 176.125 -1.069 RESID 85 (T): CA 61.980 61.980 64.226 -2.246 RESID 85 (T): CB 69.868 69.868 68.981 0.887 RESID 85 (T): H 8.012 8.012 8.244 -0.232 RESID 86 (G): N 111.173 111.173 113.410 -2.237 RESID 86 (G): C 172.909 172.909 174.478 -1.569 RESID 86 (G): CA 45.268 45.268 45.332 -0.064 RESID 86 (G): H 8.276 8.276 8.854 -0.578 N HA C CA CB H RESID 5 (V): 1.803 -0.018 ----- -0.424 2.059 0.400 RESID 6 (P): ----- -0.070 0.074 -0.643 0.030 ----- RESID 7 (Y): 1.036 0.079 ----- -1.027 1.321 -0.360 RESID 8 (P): ----- -0.223 0.743 0.156 -1.924 ----- RESID 9 (D): 6.934 -0.123 ----- -2.686 1.384 -0.134 RESID 10 (P): ----- -0.019 -0.820 -0.510 0.595 ----- RESID 11 (L): 1.895 0.038 0.307 -1.774 -0.007 0.399 RESID 12 (E): 6.243 -0.166 ----- 0.386 0.205 -0.176 RESID 13 (P): ----- -0.159 0.027 -0.140 -0.135 ----- RESID 14 (R): 2.999 -0.074 ----- 0.201 0.120 0.568 RESID 15 (G): 0.911 ----- -0.864 -0.118 ----- -0.356 RESID 16 (G): -0.254 ----- -3.939 -0.709 ----- -0.637 RESID 17 (K): -2.584 0.068 -1.978 -4.230 2.891 -0.941 RESID 18 (H): 5.001 ----- 0.203 -0.809 0.423 ----- RESID 19 (I): 8.882 -0.085 -0.402 0.823 4.325 0.922 RESID 20 (C): 0.926 0.408 -0.985 -1.218 2.395 -0.353 RESID 21 (A): 6.061 -0.090 0.226 0.063 0.667 -0.096 RESID 22 (I): 2.646 -0.289 -0.204 0.883 -1.970 0.673 RESID 23 (C): -3.951 ----- 0.124 -1.665 4.018 -1.112 RESID 24 (G): 3.668 ----- -1.020 -0.335 ----- -0.896 RESID 25 (N): 2.189 -0.344 0.197 -1.354 0.735 -0.778 RESID 26 (N): 0.534 -0.172 0.331 0.306 -0.170 0.072 RESID 27 (A): 3.836 ----- 2.047 1.158 2.076 -0.178 RESID 28 (E): -4.532 -0.214 1.587 1.443 -0.071 0.146 RESID 29 (D): -4.072 -0.070 -0.077 2.481 0.577 -0.361 RESID 30 (Y): -4.362 ----- ----- -1.731 4.949 -0.889 RESID 31 (K): ----- ----- 0.605 ----- ----- ----- RESID 32 (H): -1.588 -0.728 -3.257 -3.900 2.813 -0.644 RESID 33 (T): -2.530 0.200 0.023 -3.221 0.761 -0.320 RESID 34 (D): 1.943 0.086 -1.284 -2.243 -0.513 -0.001 RESID 35 (M): 0.566 -0.018 -0.800 0.330 0.281 0.122 RESID 36 (D): 1.259 -0.102 0.435 -0.206 -0.043 0.027 RESID 37 (L): 2.466 -0.261 0.027 1.070 -2.779 0.094 RESID 38 (T): 0.014 -0.116 0.568 -0.770 0.640 -0.210 RESID 39 (Y): 1.808 ----- 2.419 1.939 -1.188 0.680 RESID 40 (T): 0.593 ----- 0.597 0.851 -1.215 -0.262 RESID 41 (D): 0.205 -0.201 -0.852 0.568 -0.718 -0.240 RESID 42 (R): -3.317 0.266 -0.499 -0.896 0.211 -0.413 RESID 43 (D): -0.734 -0.112 -0.550 -0.112 0.615 0.162 RESID 44 (Y): -3.623 0.107 -1.471 -1.539 -0.103 -0.402 RESID 45 (K): 2.677 ----- ----- -0.295 0.822 -0.339 RESID 47 (C): 2.851 ----- ----- ----- ----- 0.242 RESID 48 (E): ----- ----- 2.432 ----- ----- ----- RESID 49 (S): 1.426 ----- -1.304 1.332 -0.334 0.622 RESID 50 (Y): -6.170 ----- 1.537 2.954 -3.079 -0.935 RESID 51 (H): -0.722 -0.822 1.442 3.212 -1.024 -2.693 RESID 52 (K): 1.844 ----- 2.864 1.534 -2.070 -0.574 RESID 53 (C): 1.672 ----- 5.347 6.342 1.285 0.410 RESID 54 (S): -6.026 -0.277 1.179 1.159 1.596 -0.779 RESID 55 (D): -1.986 -0.028 0.150 0.761 -0.570 -1.280 RESID 56 (L): -0.232 0.070 -1.197 -0.791 1.145 -0.093 RESID 57 (C): 5.413 -0.422 2.075 1.190 3.289 -0.582 RESID 58 (Q): 3.621 -0.195 0.666 1.011 -0.341 0.475 RESID 59 (Y): 3.418 -0.096 1.637 -1.133 0.015 0.465 RESID 60 (C): 5.196 -0.392 -0.990 3.325 4.338 0.503 RESID 61 (R): -2.447 -0.161 -0.796 -0.421 -0.333 -0.366 RESID 62 (Y): 0.598 0.081 -1.193 -1.908 -0.471 -0.447 RESID 63 (Q): 4.297 -0.370 -1.862 -0.279 -2.201 0.091 RESID 64 (K): 2.115 0.142 1.326 0.737 0.002 -0.491 RESID 65 (D): 7.367 ----- -2.680 -0.556 -0.351 0.226 RESID 66 (L): 4.334 0.008 0.244 0.787 1.700 0.507 RESID 67 (A): -2.844 ----- 1.805 0.351 -0.414 0.194 RESID 68 (I): 5.853 -0.089 0.188 -0.866 -0.236 -0.001 RESID 69 (H): -0.600 0.091 ----- 0.649 -1.665 -1.648 RESID 84 (G): ----- ----- -0.088 0.882 ----- ----- RESID 85 (T): -2.643 ----- -1.069 -2.246 0.887 -0.232 RESID 86 (G): -2.237 ----- -1.569 -0.064 ----- -0.578 DATA CS_STAT_INFO N RMS: 3.546 ppm Count: 60 Average Difference: -0.994 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 56 Average Difference: 0.078 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 1.517 ppm Count: 59 Average Difference: -0.024 +/- 1.529 ppm DATA CS_STAT_INFO CA RMS: 1.690 ppm Count: 65 Average Difference: 0.032 +/- 1.703 ppm DATA CS_STAT_INFO CB RMS: 1.728 ppm Count: 60 Average Difference: -0.419 +/- 1.691 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 59 Average Difference: 0.217 +/- 0.624 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.448 -0.057 RESID 4 (P): C 176.097 176.097 176.597 -0.500 RESID 4 (P): CA 62.965 62.965 62.916 0.049 RESID 4 (P): CB 31.902 31.902 32.184 -0.282 RESID 5 (V): N 121.993 121.993 118.619 3.374 RESID 5 (V): HA 4.341 4.341 3.769 0.572 RESID 5 (V): CA 59.763 59.763 62.423 -2.660 RESID 5 (V): CB 32.567 32.567 30.543 2.024 RESID 5 (V): H 8.149 8.149 8.388 -0.239 RESID 6 (P): HA 4.256 4.256 4.142 0.114 RESID 6 (P): C 176.167 176.167 176.267 -0.100 RESID 6 (P): CA 63.138 63.138 64.565 -1.427 RESID 6 (P): CB 31.877 31.877 32.073 -0.196 RESID 7 (Y): N 121.107 121.107 113.942 7.165 RESID 7 (Y): HA 4.443 4.443 4.627 -0.184 RESID 7 (Y): CA 55.602 55.602 55.474 0.128 RESID 7 (Y): CB 38.212 38.212 40.299 -2.087 RESID 7 (Y): H 7.945 7.945 7.507 0.438 RESID 8 (P): HA 4.288 4.288 4.480 -0.192 RESID 8 (P): C 176.122 176.122 175.664 0.458 RESID 8 (P): CA 62.983 62.983 64.250 -1.267 RESID 8 (P): CB 31.913 31.913 32.580 -0.667 RESID 9 (D): N 122.332 122.332 118.169 4.163 RESID 9 (D): HA 4.466 4.466 4.822 -0.356 RESID 9 (D): CA 52.317 52.317 52.344 -0.027 RESID 9 (D): CB 41.371 41.371 41.707 -0.336 RESID 9 (D): H 8.204 8.204 8.218 -0.014 RESID 10 (P): HA 4.309 4.309 4.396 -0.087 RESID 10 (P): C 177.003 177.003 177.545 -0.542 RESID 10 (P): CA 63.635 63.635 64.287 -0.652 RESID 10 (P): CB 32.207 32.207 31.855 0.352 RESID 11 (L): N 120.566 120.566 116.315 4.251 RESID 11 (L): HA 4.221 4.221 4.151 0.070 RESID 11 (L): C 177.277 177.277 176.901 0.376 RESID 11 (L): CA 54.938 54.938 55.604 -0.666 RESID 11 (L): CB 41.908 41.908 42.161 -0.253 RESID 11 (L): H 8.295 8.295 7.555 0.740 RESID 12 (E): N 122.415 122.415 115.634 6.781 RESID 12 (E): HA 4.384 4.384 4.068 0.316 RESID 12 (E): CA 54.384 54.384 56.373 -1.989 RESID 12 (E): CB 29.988 29.988 27.703 2.285 RESID 12 (E): H 7.857 7.857 7.759 0.098 RESID 13 (P): HA 4.249 4.249 4.423 -0.174 RESID 13 (P): C 177.132 177.132 177.280 -0.148 RESID 13 (P): CA 63.458 63.458 63.025 0.433 RESID 13 (P): CB 31.862 31.862 32.199 -0.337 RESID 14 (R): N 121.214 121.214 121.911 -0.697 RESID 14 (R): HA 4.159 4.159 4.089 0.070 RESID 14 (R): CA 56.162 56.162 56.859 -0.697 RESID 14 (R): CB 30.632 30.632 30.279 0.353 RESID 14 (R): H 8.337 8.337 8.510 -0.173 RESID 15 (G): N 109.686 109.686 107.689 1.997 RESID 15 (G): C 174.130 174.130 173.262 0.868 RESID 15 (G): CA 45.312 45.312 44.690 0.622 RESID 15 (G): H 8.280 8.280 7.957 0.323 RESID 16 (G): N 108.011 108.011 107.098 0.913 RESID 16 (G): C 172.056 172.056 174.239 -2.183 RESID 16 (G): CA 44.895 44.895 44.787 0.108 RESID 16 (G): H 7.764 7.764 8.224 -0.460 RESID 17 (K): N 117.049 117.049 122.974 -5.925 RESID 17 (K): HA 4.135 4.135 4.078 0.057 RESID 17 (K): C 175.259 175.259 177.301 -2.042 RESID 17 (K): CA 53.914 53.914 57.843 -3.929 RESID 17 (K): CB 35.219 35.219 32.528 2.691 RESID 17 (K): H 7.347 7.347 8.557 -1.210 RESID 18 (H): N 120.426 120.426 116.349 4.077 RESID 18 (H): C 175.419 175.419 174.902 0.517 RESID 18 (H): CA 57.086 57.086 57.795 -0.710 RESID 18 (H): CB 30.492 30.492 30.313 0.179 RESID 19 (I): N 126.193 126.193 116.702 9.491 RESID 19 (I): HA 4.454 4.454 4.442 0.012 RESID 19 (I): C 175.138 175.138 175.378 -0.240 RESID 19 (I): CA 59.189 59.189 59.727 -0.538 RESID 19 (I): CB 41.816 41.816 39.233 2.583 RESID 19 (I): H 8.180 8.180 7.168 1.012 RESID 20 (C): N 127.805 127.805 127.342 0.463 RESID 20 (C): HA 4.915 4.915 4.503 0.412 RESID 20 (C): C 174.996 174.996 176.098 -1.102 RESID 20 (C): CA 57.370 57.370 58.700 -1.330 RESID 20 (C): CB 32.008 32.008 29.501 2.507 RESID 20 (C): H 8.382 8.382 8.825 -0.443 RESID 21 (A): N 135.406 135.406 129.924 5.482 RESID 21 (A): HA 4.162 4.162 4.146 0.016 RESID 21 (A): C 177.885 177.885 177.368 0.517 RESID 21 (A): CA 54.492 54.492 54.326 0.166 RESID 21 (A): CB 19.625 19.625 18.852 0.773 RESID 21 (A): H 8.742 8.742 8.777 -0.035 RESID 22 (I): N 119.063 119.063 116.606 2.457 RESID 22 (I): HA 3.861 3.861 4.245 -0.384 RESID 22 (I): C 176.914 176.914 177.482 -0.568 RESID 22 (I): CA 63.218 63.218 61.967 1.251 RESID 22 (I): CB 37.371 37.371 38.567 -1.196 RESID 22 (I): H 8.150 8.150 7.593 0.557 RESID 23 (C): N 114.362 114.362 117.296 -2.934 RESID 23 (C): C 176.216 176.216 175.732 0.484 RESID 23 (C): CA 57.878 57.878 59.492 -1.614 RESID 23 (C): CB 30.456 30.456 26.849 3.607 RESID 23 (C): H 7.238 7.238 8.205 -0.967 RESID 24 (G): N 111.898 111.898 107.871 4.027 RESID 24 (G): C 173.367 173.367 174.318 -0.951 RESID 24 (G): CA 46.222 46.222 46.826 -0.604 RESID 24 (G): H 7.566 7.566 8.390 -0.824 RESID 25 (N): N 117.684 117.684 115.552 2.132 RESID 25 (N): HA 4.763 4.763 5.075 -0.312 RESID 25 (N): C 174.631 174.631 174.539 0.092 RESID 25 (N): CA 51.901 51.901 53.189 -1.288 RESID 25 (N): CB 40.666 40.666 39.865 0.801 RESID 25 (N): H 7.781 7.781 8.477 -0.696 RESID 26 (N): N 118.294 118.294 117.635 0.659 RESID 26 (N): HA 4.570 4.570 5.042 -0.472 RESID 26 (N): C 175.502 175.502 175.640 -0.138 RESID 26 (N): CA 53.980 53.980 53.389 0.591 RESID 26 (N): CB 38.066 38.066 38.697 -0.631 RESID 26 (N): H 8.562 8.562 8.550 0.012 RESID 27 (A): N 126.538 126.538 122.820 3.718 RESID 27 (A): C 177.920 177.920 178.120 -0.200 RESID 27 (A): CA 53.567 53.567 54.601 -1.034 RESID 27 (A): CB 18.852 18.852 18.737 0.115 RESID 27 (A): H 8.217 8.217 8.279 -0.062 RESID 28 (E): N 112.911 112.911 117.595 -4.684 RESID 28 (E): HA 4.099 4.099 4.029 0.070 RESID 28 (E): C 177.423 177.423 176.793 0.630 RESID 28 (E): CA 57.783 57.783 57.655 0.128 RESID 28 (E): CB 30.926 30.926 29.635 1.291 RESID 28 (E): H 8.608 8.608 8.627 -0.019 RESID 29 (D): N 116.209 116.209 120.678 -4.469 RESID 29 (D): HA 4.434 4.434 4.088 0.346 RESID 29 (D): C 174.486 174.486 176.132 -1.646 RESID 29 (D): CA 55.349 55.349 53.618 1.731 RESID 29 (D): CB 42.596 42.596 40.970 1.626 RESID 29 (D): H 7.272 7.272 7.994 -0.722 RESID 30 (Y): N 116.344 116.344 118.393 -2.049 RESID 30 (Y): CA 57.018 57.018 59.719 -2.701 RESID 30 (Y): CB 43.459 43.459 38.547 4.912 RESID 30 (Y): H 7.281 7.281 8.189 -0.908 RESID 31 (K): C 177.018 177.018 176.338 0.680 RESID 32 (H): N 116.170 116.170 117.793 -1.623 RESID 32 (H): HA 3.802 3.802 4.481 -0.679 RESID 32 (H): C 173.979 173.979 176.748 -2.769 RESID 32 (H): CA 55.136 55.136 59.549 -4.413 RESID 32 (H): CB 33.128 33.128 30.602 2.526 RESID 32 (H): H 7.691 7.691 7.767 -0.076 RESID 33 (T): N 108.605 108.605 110.734 -2.129 RESID 33 (T): HA 4.424 4.424 4.248 0.176 RESID 33 (T): C 175.107 175.107 174.796 0.311 RESID 33 (T): CA 60.218 60.218 63.185 -2.967 RESID 33 (T): CB 69.476 69.476 68.681 0.795 RESID 33 (T): H 8.051 8.051 7.755 0.296 RESID 34 (D): N 121.404 121.404 120.332 1.072 RESID 34 (D): HA 4.590 4.590 4.490 0.100 RESID 34 (D): C 175.334 175.334 176.804 -1.470 RESID 34 (D): CA 53.564 53.564 56.579 -3.015 RESID 34 (D): CB 40.420 40.420 40.476 -0.056 RESID 34 (D): H 7.973 7.973 8.275 -0.302 RESID 35 (M): N 119.898 119.898 116.927 2.971 RESID 35 (M): HA 4.398 4.398 4.286 0.112 RESID 35 (M): C 174.846 174.846 176.599 -1.753 RESID 35 (M): CA 55.631 55.631 57.544 -1.913 RESID 35 (M): CB 33.382 33.382 33.340 0.042 RESID 35 (M): H 7.585 7.585 7.476 0.109 RESID 36 (D): N 123.631 123.631 118.991 4.640 RESID 36 (D): HA 4.486 4.486 4.664 -0.178 RESID 36 (D): C 176.456 176.456 175.770 0.686 RESID 36 (D): CA 54.279 54.279 54.426 -0.147 RESID 36 (D): CB 41.156 41.156 41.752 -0.596 RESID 36 (D): H 8.360 8.360 7.960 0.400 RESID 37 (L): N 123.812 123.812 120.765 3.047 RESID 37 (L): HA 4.303 4.303 4.450 -0.147 RESID 37 (L): C 177.554 177.554 176.941 0.613 RESID 37 (L): CA 55.317 55.317 54.160 1.157 RESID 37 (L): CB 41.945 41.945 40.993 0.952 RESID 37 (L): H 8.224 8.224 8.264 -0.040 RESID 38 (T): N 113.723 113.723 111.520 2.203 RESID 38 (T): HA 4.153 4.153 4.226 -0.073 RESID 38 (T): C 174.786 174.786 174.109 0.677 RESID 38 (T): CA 62.673 62.673 61.057 1.616 RESID 38 (T): CB 69.792 69.792 69.927 -0.135 RESID 38 (T): H 8.321 8.321 7.274 1.047 RESID 39 (Y): N 121.098 121.098 119.873 1.225 RESID 39 (Y): C 175.992 175.992 176.734 -0.742 RESID 39 (Y): CA 58.083 58.083 58.142 -0.059 RESID 39 (Y): CB 38.309 38.309 38.982 -0.673 RESID 39 (Y): H 7.920 7.920 8.438 -0.518 RESID 40 (T): N 113.380 113.380 117.434 -4.054 RESID 40 (T): C 174.356 174.356 174.470 -0.114 RESID 40 (T): CA 61.801 61.801 63.319 -1.518 RESID 40 (T): CB 69.965 69.965 69.575 0.390 RESID 40 (T): H 7.885 7.885 8.183 -0.298 RESID 41 (D): N 121.537 121.537 124.895 -3.358 RESID 41 (D): HA 4.468 4.468 4.698 -0.230 RESID 41 (D): C 176.338 176.338 175.809 0.529 RESID 41 (D): CA 54.674 54.674 53.689 0.985 RESID 41 (D): CB 40.996 40.996 41.616 -0.620 RESID 41 (D): H 8.184 8.184 8.477 -0.293 RESID 42 (R): N 119.745 119.745 125.121 -5.376 RESID 42 (R): HA 4.171 4.171 4.297 -0.126 RESID 42 (R): C 175.906 175.906 176.605 -0.699 RESID 42 (R): CA 56.644 56.644 56.361 0.283 RESID 42 (R): CB 30.788 30.788 30.936 -0.148 RESID 42 (R): H 7.997 7.997 8.460 -0.463 RESID 43 (D): N 119.314 119.314 123.371 -4.057 RESID 43 (D): HA 4.503 4.503 4.672 -0.169 RESID 43 (D): C 175.599 175.599 176.361 -0.762 RESID 43 (D): CA 54.368 54.368 54.859 -0.491 RESID 43 (D): CB 41.071 41.071 41.827 -0.756 RESID 43 (D): H 8.181 8.181 8.765 -0.584 RESID 44 (Y): N 120.178 120.178 124.448 -4.270 RESID 44 (Y): HA 4.324 4.324 4.314 0.010 RESID 44 (Y): C 175.321 175.321 175.931 -0.610 RESID 44 (Y): CA 58.553 58.553 60.632 -2.079 RESID 44 (Y): CB 38.614 38.614 39.070 -0.456 RESID 44 (Y): H 7.806 7.806 8.473 -0.667 RESID 45 (K): N 123.353 123.353 119.510 3.843 RESID 45 (K): CA 55.745 55.745 57.365 -1.620 RESID 45 (K): CB 33.789 33.789 32.807 0.982 RESID 45 (K): H 7.731 7.731 8.334 -0.603 RESID 47 (C): N 125.060 125.060 118.811 6.249 RESID 47 (C): H 8.811 8.811 8.098 0.713 RESID 48 (E): C 178.473 178.473 175.042 3.431 RESID 49 (S): N 120.359 120.359 119.686 0.673 RESID 49 (S): C 172.276 172.276 173.333 -1.057 RESID 49 (S): CA 61.125 61.125 58.132 2.993 RESID 49 (S): CB 63.224 63.224 64.229 -1.005 RESID 49 (S): H 8.737 8.737 8.275 0.462 RESID 50 (Y): N 110.556 110.556 128.292 -17.736 RESID 50 (Y): C 175.624 175.624 175.301 0.323 RESID 50 (Y): CA 59.205 59.205 59.998 -0.793 RESID 50 (Y): CB 38.197 38.197 39.522 -1.325 RESID 50 (Y): H 6.326 6.326 8.840 -2.514 RESID 51 (H): N 119.871 119.871 115.587 4.284 RESID 51 (H): HA 3.757 3.757 4.624 -0.867 RESID 51 (H): C 176.588 176.588 173.795 2.793 RESID 51 (H): CA 59.323 59.323 56.335 2.988 RESID 51 (H): CB 27.514 27.514 31.780 -4.266 RESID 51 (H): H 5.890 5.890 7.990 -2.100 RESID 52 (K): N 122.505 122.505 128.122 -5.617 RESID 52 (K): C 178.958 178.958 176.009 2.949 RESID 52 (K): CA 58.922 58.922 56.968 1.954 RESID 52 (K): CB 31.291 31.291 30.833 0.458 RESID 52 (K): H 7.660 7.660 8.817 -1.157 RESID 53 (C): N 117.268 117.268 120.441 -3.173 RESID 53 (C): C 179.241 179.241 175.585 3.656 RESID 53 (C): CA 64.802 64.802 62.143 2.659 RESID 53 (C): CB 30.906 30.906 28.594 2.312 RESID 53 (C): H 8.256 8.256 8.578 -0.322 RESID 54 (S): N 111.716 111.716 116.200 -4.484 RESID 54 (S): HA 3.839 3.839 4.521 -0.682 RESID 54 (S): C 175.922 175.922 173.694 2.228 RESID 54 (S): CA 60.263 60.263 58.018 2.245 RESID 54 (S): CB 64.120 64.120 62.329 1.791 RESID 54 (S): H 7.671 7.671 8.356 -0.685 RESID 55 (D): N 119.056 119.056 124.622 -5.566 RESID 55 (D): HA 4.295 4.295 4.277 0.018 RESID 55 (D): C 178.101 178.101 177.598 0.503 RESID 55 (D): CA 57.387 57.387 56.685 0.702 RESID 55 (D): CB 40.315 40.315 40.632 -0.317 RESID 55 (D): H 7.438 7.438 8.134 -0.696 RESID 56 (L): N 118.324 118.324 118.357 -0.033 RESID 56 (L): HA 4.168 4.168 4.240 -0.072 RESID 56 (L): C 176.250 176.250 177.430 -1.180 RESID 56 (L): CA 55.333 55.333 55.902 -0.569 RESID 56 (L): CB 43.173 43.173 42.114 1.060 RESID 56 (L): H 7.565 7.565 7.609 -0.044 RESID 57 (C): N 124.095 124.095 119.046 5.049 RESID 57 (C): HA 4.255 4.255 4.590 -0.335 RESID 57 (C): C 177.371 177.371 175.335 2.036 RESID 57 (C): CA 59.255 59.255 57.941 1.314 RESID 57 (C): CB 30.128 30.128 26.991 3.137 RESID 57 (C): H 7.265 7.265 7.854 -0.589 RESID 58 (Q): N 131.839 131.839 128.550 3.289 RESID 58 (Q): HA 3.923 3.923 4.130 -0.207 RESID 58 (Q): C 178.435 178.435 177.429 1.006 RESID 58 (Q): CA 59.288 59.288 58.298 0.990 RESID 58 (Q): CB 28.195 28.195 28.499 -0.304 RESID 58 (Q): H 9.451 9.451 9.015 0.436 RESID 59 (Y): N 124.026 124.026 120.260 3.766 RESID 59 (Y): HA 4.429 4.429 4.558 -0.129 RESID 59 (Y): C 178.722 178.722 176.965 1.757 RESID 59 (Y): CA 60.295 60.295 61.358 -1.063 RESID 59 (Y): CB 38.591 38.591 38.834 -0.243 RESID 59 (Y): H 8.699 8.699 8.133 0.566 RESID 60 (C): N 122.268 122.268 117.020 5.248 RESID 60 (C): HA 4.317 4.317 4.687 -0.370 RESID 60 (C): C 176.011 176.011 176.504 -0.493 RESID 60 (C): CA 64.499 64.499 61.194 3.305 RESID 60 (C): CB 30.203 30.203 26.049 4.154 RESID 60 (C): H 8.432 8.432 7.896 0.536 RESID 61 (R): N 116.449 116.449 117.902 -1.453 RESID 61 (R): HA 3.895 3.895 4.046 -0.151 RESID 61 (R): C 176.965 176.965 178.123 -1.158 RESID 61 (R): CA 58.336 58.336 59.356 -1.020 RESID 61 (R): CB 29.771 29.771 30.076 -0.305 RESID 61 (R): H 7.265 7.265 7.652 -0.387 RESID 62 (Y): N 117.341 117.341 115.777 1.564 RESID 62 (Y): HA 4.469 4.469 4.436 0.033 RESID 62 (Y): C 175.562 175.562 177.017 -1.455 RESID 62 (Y): CA 58.566 58.566 60.123 -1.557 RESID 62 (Y): CB 39.182 39.182 39.569 -0.387 RESID 62 (Y): H 7.259 7.259 7.648 -0.389 RESID 63 (Q): N 121.663 121.663 117.851 3.812 RESID 63 (Q): HA 4.210 4.210 4.562 -0.352 RESID 63 (Q): C 173.076 173.076 174.962 -1.886 RESID 63 (Q): CA 54.492 54.492 54.763 -0.271 RESID 63 (Q): CB 29.401 29.401 31.695 -2.294 RESID 63 (Q): H 7.856 7.856 7.812 0.044 RESID 64 (K): N 127.668 127.668 125.535 2.133 RESID 64 (K): HA 4.301 4.301 4.149 0.152 RESID 64 (K): C 177.301 177.301 176.051 1.250 RESID 64 (K): CA 58.182 58.182 57.123 1.059 RESID 64 (K): CB 32.514 32.514 32.320 0.194 RESID 64 (K): H 8.204 8.204 8.693 -0.489 RESID 65 (D): N 131.040 131.040 123.634 7.406 RESID 65 (D): C 174.529 174.529 177.019 -2.490 RESID 65 (D): CA 53.232 53.232 53.988 -0.756 RESID 65 (D): CB 41.222 41.222 40.938 0.284 RESID 65 (D): H 8.677 8.677 8.432 0.245 RESID 66 (L): N 125.688 125.688 121.030 4.658 RESID 66 (L): HA 4.088 4.088 4.044 0.044 RESID 66 (L): C 178.676 178.676 178.251 0.425 RESID 66 (L): CA 57.836 57.836 56.570 1.266 RESID 66 (L): CB 43.196 43.196 41.372 1.824 RESID 66 (L): H 8.733 8.733 8.068 0.665 RESID 67 (A): N 119.916 119.916 123.160 -3.244 RESID 67 (A): C 180.513 180.513 178.929 1.584 RESID 67 (A): CA 55.151 55.151 54.703 0.448 RESID 67 (A): CB 18.118 18.118 18.625 -0.507 RESID 67 (A): H 8.076 8.076 7.882 0.194 RESID 68 (I): N 119.735 119.735 114.520 5.215 RESID 68 (I): HA 3.659 3.659 3.620 0.039 RESID 68 (I): C 177.647 177.647 176.976 0.671 RESID 68 (I): CA 63.267 63.267 63.917 -0.650 RESID 68 (I): CB 37.338 37.338 37.364 -0.026 RESID 68 (I): H 7.342 7.342 7.197 0.145 RESID 69 (H): N 119.542 119.542 119.080 0.462 RESID 69 (H): HA 4.303 4.303 4.143 0.160 RESID 69 (H): CA 59.224 59.224 58.406 0.818 RESID 69 (H): CB 28.569 28.569 30.224 -1.655 RESID 69 (H): H 6.608 6.608 7.881 -1.273 RESID 84 (G): C 174.391 174.391 174.064 0.327 RESID 84 (G): CA 45.472 45.472 44.769 0.703 RESID 85 (T): N 112.734 112.734 112.746 -0.012 RESID 85 (T): C 175.056 175.056 175.968 -0.912 RESID 85 (T): CA 61.980 61.980 63.997 -2.017 RESID 85 (T): CB 69.868 69.868 69.290 0.578 RESID 85 (T): H 8.012 8.012 8.192 -0.180 RESID 86 (G): N 111.173 111.173 110.288 0.885 RESID 86 (G): C 172.909 172.909 174.579 -1.670 RESID 86 (G): CA 45.268 45.268 45.305 -0.037 RESID 86 (G): H 8.276 8.276 8.372 -0.096 N HA C CA CB H RESID 5 (V): 3.374 0.572 ----- -2.660 2.024 -0.239 RESID 6 (P): ----- 0.114 -0.100 -1.427 -0.196 ----- RESID 7 (Y): 7.165 -0.184 ----- 0.128 -2.087 0.438 RESID 8 (P): ----- -0.192 0.458 -1.267 -0.667 ----- RESID 9 (D): 4.163 -0.356 ----- -0.027 -0.336 -0.014 RESID 10 (P): ----- -0.087 -0.542 -0.652 0.352 ----- RESID 11 (L): 4.251 0.070 0.376 -0.666 -0.253 0.740 RESID 12 (E): 6.781 0.316 ----- -1.989 2.285 0.098 RESID 13 (P): ----- -0.174 -0.148 0.433 -0.337 ----- RESID 14 (R): -0.697 0.070 ----- -0.697 0.353 -0.173 RESID 15 (G): 1.997 ----- 0.868 0.622 ----- 0.323 RESID 16 (G): 0.913 ----- -2.183 0.108 ----- -0.460 RESID 17 (K): -5.925 0.057 -2.042 -3.929 2.691 -1.210 RESID 18 (H): 4.077 ----- 0.517 -0.710 0.179 ----- RESID 19 (I): 9.491 0.012 -0.240 -0.538 2.583 1.012 RESID 20 (C): 0.463 0.412 -1.102 -1.330 2.507 -0.443 RESID 21 (A): 5.482 0.016 0.517 0.166 0.773 -0.035 RESID 22 (I): 2.457 -0.384 -0.568 1.251 -1.196 0.557 RESID 23 (C): -2.934 ----- 0.484 -1.614 3.607 -0.967 RESID 24 (G): 4.027 ----- -0.951 -0.604 ----- -0.824 RESID 25 (N): 2.132 -0.312 0.092 -1.288 0.801 -0.696 RESID 26 (N): 0.659 -0.472 -0.138 0.591 -0.631 0.012 RESID 27 (A): 3.718 ----- -0.200 -1.034 0.115 -0.062 RESID 28 (E): -4.684 0.070 0.630 0.128 1.291 -0.019 RESID 29 (D): -4.469 0.346 -1.646 1.731 1.626 -0.722 RESID 30 (Y): -2.049 ----- ----- -2.701 4.912 -0.908 RESID 31 (K): ----- ----- 0.680 ----- ----- ----- RESID 32 (H): -1.623 -0.679 -2.769 -4.413 2.526 -0.076 RESID 33 (T): -2.129 0.176 0.311 -2.967 0.795 0.296 RESID 34 (D): 1.072 0.100 -1.470 -3.015 -0.056 -0.302 RESID 35 (M): 2.971 0.112 -1.753 -1.913 0.042 0.109 RESID 36 (D): 4.640 -0.178 0.686 -0.147 -0.596 0.400 RESID 37 (L): 3.047 -0.147 0.613 1.157 0.952 -0.040 RESID 38 (T): 2.203 -0.073 0.677 1.616 -0.135 1.047 RESID 39 (Y): 1.225 ----- -0.742 -0.059 -0.673 -0.518 RESID 40 (T): -4.054 ----- -0.114 -1.518 0.390 -0.298 RESID 41 (D): -3.358 -0.230 0.529 0.985 -0.620 -0.293 RESID 42 (R): -5.376 -0.126 -0.699 0.283 -0.148 -0.463 RESID 43 (D): -4.057 -0.169 -0.762 -0.491 -0.756 -0.584 RESID 44 (Y): -4.270 0.010 -0.610 -2.079 -0.456 -0.667 RESID 45 (K): 3.843 ----- ----- -1.620 0.982 -0.603 RESID 47 (C): 6.249 ----- ----- ----- ----- 0.713 RESID 48 (E): ----- ----- 3.431 ----- ----- ----- RESID 49 (S): 0.673 ----- -1.057 2.993 -1.005 0.462 RESID 50 (Y): -17.736 ----- 0.323 -0.793 -1.325 -2.514 RESID 51 (H): 4.284 -0.867 2.793 2.988 -4.266 -2.100 RESID 52 (K): -5.617 ----- 2.949 1.954 0.458 -1.157 RESID 53 (C): -3.173 ----- 3.656 2.659 2.312 -0.322 RESID 54 (S): -4.484 -0.682 2.228 2.245 1.791 -0.685 RESID 55 (D): -5.566 0.018 0.503 0.702 -0.317 -0.696 RESID 56 (L): -0.033 -0.072 -1.180 -0.569 1.060 -0.044 RESID 57 (C): 5.049 -0.335 2.036 1.314 3.137 -0.589 RESID 58 (Q): 3.289 -0.207 1.006 0.990 -0.304 0.436 RESID 59 (Y): 3.766 -0.129 1.757 -1.063 -0.243 0.566 RESID 60 (C): 5.248 -0.370 -0.493 3.305 4.154 0.536 RESID 61 (R): -1.453 -0.151 -1.158 -1.020 -0.305 -0.387 RESID 62 (Y): 1.564 0.033 -1.455 -1.557 -0.387 -0.389 RESID 63 (Q): 3.812 -0.352 -1.886 -0.271 -2.294 0.044 RESID 64 (K): 2.133 0.152 1.250 1.059 0.194 -0.489 RESID 65 (D): 7.406 ----- -2.490 -0.756 0.284 0.245 RESID 66 (L): 4.658 0.044 0.425 1.266 1.824 0.665 RESID 67 (A): -3.244 ----- 1.584 0.448 -0.507 0.194 RESID 68 (I): 5.215 0.039 0.671 -0.650 -0.026 0.145 RESID 69 (H): 0.462 0.160 ----- 0.818 -1.655 -1.273 RESID 84 (G): ----- ----- 0.327 0.703 ----- ----- RESID 85 (T): -0.012 ----- -0.912 -2.017 0.578 -0.180 RESID 86 (G): 0.885 ----- -1.670 -0.037 ----- -0.096 DATA CS_STAT_INFO N RMS: 4.582 ppm Count: 60 Average Difference: -0.798 +/- 4.550 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 56 Average Difference: 0.087 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 1.388 ppm Count: 59 Average Difference: -0.014 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.621 ppm Count: 65 Average Difference: 0.268 +/- 1.611 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 60 Average Difference: -0.425 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 59 Average Difference: 0.212 +/- 0.669 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.413 -0.022 RESID 4 (P): C 176.097 176.097 175.933 0.164 RESID 4 (P): CA 62.965 62.965 62.844 0.120 RESID 4 (P): CB 31.902 31.902 32.170 -0.268 RESID 5 (V): N 121.993 121.993 123.380 -1.387 RESID 5 (V): HA 4.341 4.341 4.137 0.204 RESID 5 (V): CA 59.763 59.763 59.803 -0.040 RESID 5 (V): CB 32.567 32.567 31.051 1.516 RESID 5 (V): H 8.149 8.149 8.349 -0.200 RESID 6 (P): HA 4.256 4.256 4.234 0.022 RESID 6 (P): C 176.167 176.167 176.591 -0.424 RESID 6 (P): CA 63.138 63.138 64.202 -1.064 RESID 6 (P): CB 31.877 31.877 31.945 -0.068 RESID 7 (Y): N 121.107 121.107 119.963 1.144 RESID 7 (Y): HA 4.443 4.443 4.383 0.060 RESID 7 (Y): CA 55.602 55.602 56.542 -0.940 RESID 7 (Y): CB 38.212 38.212 37.660 0.552 RESID 7 (Y): H 7.945 7.945 7.924 0.021 RESID 8 (P): HA 4.288 4.288 4.419 -0.131 RESID 8 (P): C 176.122 176.122 175.843 0.279 RESID 8 (P): CA 62.983 62.983 62.571 0.412 RESID 8 (P): CB 31.913 31.913 32.463 -0.550 RESID 9 (D): N 122.332 122.332 117.876 4.456 RESID 9 (D): HA 4.466 4.466 4.971 -0.505 RESID 9 (D): CA 52.317 52.317 53.159 -0.842 RESID 9 (D): CB 41.371 41.371 41.613 -0.242 RESID 9 (D): H 8.204 8.204 8.415 -0.211 RESID 10 (P): HA 4.309 4.309 4.623 -0.314 RESID 10 (P): C 177.003 177.003 177.767 -0.764 RESID 10 (P): CA 63.635 63.635 63.813 -0.178 RESID 10 (P): CB 32.207 32.207 32.037 0.170 RESID 11 (L): N 120.566 120.566 118.465 2.101 RESID 11 (L): HA 4.221 4.221 4.190 0.031 RESID 11 (L): C 177.277 177.277 177.013 0.264 RESID 11 (L): CA 54.938 54.938 55.520 -0.582 RESID 11 (L): CB 41.908 41.908 42.181 -0.273 RESID 11 (L): H 8.295 8.295 7.550 0.745 RESID 12 (E): N 122.415 122.415 116.006 6.409 RESID 12 (E): HA 4.384 4.384 4.093 0.291 RESID 12 (E): CA 54.384 54.384 56.286 -1.902 RESID 12 (E): CB 29.988 29.988 28.038 1.950 RESID 12 (E): H 7.857 7.857 8.058 -0.201 RESID 13 (P): HA 4.249 4.249 4.419 -0.170 RESID 13 (P): C 177.132 177.132 177.890 -0.758 RESID 13 (P): CA 63.458 63.458 63.014 0.444 RESID 13 (P): CB 31.862 31.862 32.323 -0.461 RESID 14 (R): N 121.214 121.214 123.363 -2.149 RESID 14 (R): HA 4.159 4.159 4.069 0.090 RESID 14 (R): CA 56.162 56.162 58.251 -2.089 RESID 14 (R): CB 30.632 30.632 30.083 0.549 RESID 14 (R): H 8.337 8.337 8.624 -0.287 RESID 15 (G): N 109.686 109.686 104.757 4.929 RESID 15 (G): C 174.130 174.130 174.390 -0.260 RESID 15 (G): CA 45.312 45.312 44.900 0.412 RESID 15 (G): H 8.280 8.280 8.052 0.228 RESID 16 (G): N 108.011 108.011 108.439 -0.428 RESID 16 (G): C 172.056 172.056 175.020 -2.964 RESID 16 (G): CA 44.895 44.895 44.632 0.263 RESID 16 (G): H 7.764 7.764 7.419 0.345 RESID 17 (K): N 117.049 117.049 125.171 -8.122 RESID 17 (K): HA 4.135 4.135 4.117 0.018 RESID 17 (K): C 175.259 175.259 177.126 -1.867 RESID 17 (K): CA 53.914 53.914 58.796 -4.882 RESID 17 (K): CB 35.219 35.219 32.649 2.570 RESID 17 (K): H 7.347 7.347 8.982 -1.635 RESID 18 (H): N 120.426 120.426 116.625 3.801 RESID 18 (H): C 175.419 175.419 174.919 0.500 RESID 18 (H): CA 57.086 57.086 58.568 -1.482 RESID 18 (H): CB 30.492 30.492 30.608 -0.116 RESID 19 (I): N 126.193 126.193 116.958 9.235 RESID 19 (I): HA 4.454 4.454 4.439 0.015 RESID 19 (I): C 175.138 175.138 175.075 0.063 RESID 19 (I): CA 59.189 59.189 59.863 -0.674 RESID 19 (I): CB 41.816 41.816 38.395 3.421 RESID 19 (I): H 8.180 8.180 7.888 0.292 RESID 20 (C): N 127.805 127.805 127.676 0.129 RESID 20 (C): HA 4.915 4.915 4.581 0.334 RESID 20 (C): C 174.996 174.996 176.622 -1.626 RESID 20 (C): CA 57.370 57.370 58.492 -1.122 RESID 20 (C): CB 32.008 32.008 29.338 2.670 RESID 20 (C): H 8.382 8.382 8.629 -0.247 RESID 21 (A): N 135.406 135.406 130.575 4.831 RESID 21 (A): HA 4.162 4.162 4.159 0.003 RESID 21 (A): C 177.885 177.885 177.428 0.457 RESID 21 (A): CA 54.492 54.492 54.487 0.005 RESID 21 (A): CB 19.625 19.625 18.737 0.888 RESID 21 (A): H 8.742 8.742 8.746 -0.004 RESID 22 (I): N 119.063 119.063 114.889 4.174 RESID 22 (I): HA 3.861 3.861 4.233 -0.372 RESID 22 (I): C 176.914 176.914 176.906 0.008 RESID 22 (I): CA 63.218 63.218 62.938 0.280 RESID 22 (I): CB 37.371 37.371 39.237 -1.866 RESID 22 (I): H 8.150 8.150 7.434 0.716 RESID 23 (C): N 114.362 114.362 118.289 -3.927 RESID 23 (C): C 176.216 176.216 175.901 0.315 RESID 23 (C): CA 57.878 57.878 59.044 -1.166 RESID 23 (C): CB 30.456 30.456 28.244 2.212 RESID 23 (C): H 7.238 7.238 7.902 -0.664 RESID 24 (G): N 111.898 111.898 107.631 4.267 RESID 24 (G): C 173.367 173.367 174.338 -0.971 RESID 24 (G): CA 46.222 46.222 46.504 -0.282 RESID 24 (G): H 7.566 7.566 8.649 -1.083 RESID 25 (N): N 117.684 117.684 115.030 2.654 RESID 25 (N): HA 4.763 4.763 4.908 -0.145 RESID 25 (N): C 174.631 174.631 174.787 -0.156 RESID 25 (N): CA 51.901 51.901 53.105 -1.204 RESID 25 (N): CB 40.666 40.666 40.182 0.484 RESID 25 (N): H 7.781 7.781 8.480 -0.699 RESID 26 (N): N 118.294 118.294 118.530 -0.236 RESID 26 (N): HA 4.570 4.570 4.625 -0.055 RESID 26 (N): C 175.502 175.502 176.958 -1.456 RESID 26 (N): CA 53.980 53.980 55.728 -1.748 RESID 26 (N): CB 38.066 38.066 38.407 -0.341 RESID 26 (N): H 8.562 8.562 8.483 0.079 RESID 27 (A): N 126.538 126.538 121.698 4.840 RESID 27 (A): C 177.920 177.920 178.242 -0.322 RESID 27 (A): CA 53.567 53.567 54.462 -0.894 RESID 27 (A): CB 18.852 18.852 18.348 0.504 RESID 27 (A): H 8.217 8.217 8.288 -0.071 RESID 28 (E): N 112.911 112.911 115.911 -3.000 RESID 28 (E): HA 4.099 4.099 3.992 0.107 RESID 28 (E): C 177.423 177.423 176.179 1.244 RESID 28 (E): CA 57.783 57.783 58.541 -0.758 RESID 28 (E): CB 30.926 30.926 29.916 1.010 RESID 28 (E): H 8.608 8.608 8.745 -0.137 RESID 29 (D): N 116.209 116.209 115.643 0.566 RESID 29 (D): HA 4.434 4.434 4.451 -0.017 RESID 29 (D): C 174.486 174.486 175.364 -0.878 RESID 29 (D): CA 55.349 55.349 53.695 1.654 RESID 29 (D): CB 42.596 42.596 41.443 1.153 RESID 29 (D): H 7.272 7.272 7.775 -0.503 RESID 30 (Y): N 116.344 116.344 119.250 -2.906 RESID 30 (Y): CA 57.018 57.018 57.423 -0.405 RESID 30 (Y): CB 43.459 43.459 40.472 2.987 RESID 30 (Y): H 7.281 7.281 8.094 -0.813 RESID 31 (K): C 177.018 177.018 175.073 1.945 RESID 32 (H): N 116.170 116.170 118.191 -2.021 RESID 32 (H): HA 3.802 3.802 4.673 -0.871 RESID 32 (H): C 173.979 173.979 176.709 -2.730 RESID 32 (H): CA 55.136 55.136 57.861 -2.725 RESID 32 (H): CB 33.128 33.128 31.209 1.919 RESID 32 (H): H 7.691 7.691 8.317 -0.626 RESID 33 (T): N 108.605 108.605 110.984 -2.379 RESID 33 (T): HA 4.424 4.424 4.295 0.129 RESID 33 (T): C 175.107 175.107 175.658 -0.551 RESID 33 (T): CA 60.218 60.218 63.189 -2.971 RESID 33 (T): CB 69.476 69.476 68.926 0.550 RESID 33 (T): H 8.051 8.051 8.244 -0.193 RESID 34 (D): N 121.404 121.404 121.238 0.166 RESID 34 (D): HA 4.590 4.590 4.509 0.081 RESID 34 (D): C 175.334 175.334 176.892 -1.558 RESID 34 (D): CA 53.564 53.564 56.816 -3.252 RESID 34 (D): CB 40.420 40.420 40.386 0.034 RESID 34 (D): H 7.973 7.973 8.292 -0.319 RESID 35 (M): N 119.898 119.898 116.441 3.457 RESID 35 (M): HA 4.398 4.398 4.313 0.085 RESID 35 (M): C 174.846 174.846 176.664 -1.818 RESID 35 (M): CA 55.631 55.631 56.693 -1.062 RESID 35 (M): CB 33.382 33.382 32.880 0.501 RESID 35 (M): H 7.585 7.585 7.569 0.016 RESID 36 (D): N 123.631 123.631 119.718 3.913 RESID 36 (D): HA 4.486 4.486 4.630 -0.144 RESID 36 (D): C 176.456 176.456 175.428 1.028 RESID 36 (D): CA 54.279 54.279 53.971 0.307 RESID 36 (D): CB 41.156 41.156 41.197 -0.041 RESID 36 (D): H 8.360 8.360 7.609 0.751 RESID 37 (L): N 123.812 123.812 126.329 -2.517 RESID 37 (L): HA 4.303 4.303 4.516 -0.213 RESID 37 (L): C 177.554 177.554 176.829 0.725 RESID 37 (L): CA 55.317 55.317 55.261 0.056 RESID 37 (L): CB 41.945 41.945 42.411 -0.466 RESID 37 (L): H 8.224 8.224 8.504 -0.280 RESID 38 (T): N 113.723 113.723 117.998 -4.275 RESID 38 (T): HA 4.153 4.153 4.515 -0.362 RESID 38 (T): C 174.786 174.786 172.520 2.266 RESID 38 (T): CA 62.673 62.673 61.539 1.134 RESID 38 (T): CB 69.792 69.792 70.190 -0.398 RESID 38 (T): H 8.321 8.321 8.438 -0.117 RESID 39 (Y): N 121.098 121.098 123.584 -2.486 RESID 39 (Y): C 175.992 175.992 173.769 2.223 RESID 39 (Y): CA 58.083 58.083 58.528 -0.445 RESID 39 (Y): CB 38.309 38.309 39.841 -1.532 RESID 39 (Y): H 7.920 7.920 8.483 -0.563 RESID 40 (T): N 113.380 113.380 121.220 -7.840 RESID 40 (T): C 174.356 174.356 172.877 1.479 RESID 40 (T): CA 61.801 61.801 61.264 0.537 RESID 40 (T): CB 69.965 69.965 70.147 -0.182 RESID 40 (T): H 7.885 7.885 7.721 0.164 RESID 41 (D): N 121.537 121.537 122.968 -1.431 RESID 41 (D): HA 4.468 4.468 4.510 -0.042 RESID 41 (D): C 176.338 176.338 175.814 0.524 RESID 41 (D): CA 54.674 54.674 53.515 1.159 RESID 41 (D): CB 40.996 40.996 41.288 -0.292 RESID 41 (D): H 8.184 8.184 8.253 -0.069 RESID 42 (R): N 119.745 119.745 123.734 -3.989 RESID 42 (R): HA 4.171 4.171 4.254 -0.083 RESID 42 (R): C 175.906 175.906 175.762 0.144 RESID 42 (R): CA 56.644 56.644 55.834 0.811 RESID 42 (R): CB 30.788 30.788 30.874 -0.086 RESID 42 (R): H 7.997 7.997 8.264 -0.267 RESID 43 (D): N 119.314 119.314 121.415 -2.101 RESID 43 (D): HA 4.503 4.503 4.555 -0.052 RESID 43 (D): C 175.599 175.599 176.087 -0.488 RESID 43 (D): CA 54.368 54.368 54.264 0.104 RESID 43 (D): CB 41.071 41.071 41.539 -0.468 RESID 43 (D): H 8.181 8.181 8.447 -0.266 RESID 44 (Y): N 120.178 120.178 122.026 -1.848 RESID 44 (Y): HA 4.324 4.324 4.196 0.128 RESID 44 (Y): C 175.321 175.321 176.330 -1.009 RESID 44 (Y): CA 58.553 58.553 60.086 -1.533 RESID 44 (Y): CB 38.614 38.614 38.616 -0.002 RESID 44 (Y): H 7.806 7.806 8.350 -0.544 RESID 45 (K): N 123.353 123.353 121.178 2.175 RESID 45 (K): CA 55.745 55.745 56.847 -1.102 RESID 45 (K): CB 33.789 33.789 32.344 1.444 RESID 45 (K): H 7.731 7.731 7.913 -0.182 RESID 47 (C): N 125.060 125.060 120.041 5.019 RESID 47 (C): H 8.811 8.811 8.703 0.108 RESID 48 (E): C 178.473 178.473 174.855 3.618 RESID 49 (S): N 120.359 120.359 115.599 4.760 RESID 49 (S): C 172.276 172.276 172.545 -0.269 RESID 49 (S): CA 61.125 61.125 58.007 3.118 RESID 49 (S): CB 63.224 63.224 64.309 -1.085 RESID 49 (S): H 8.737 8.737 8.187 0.550 RESID 50 (Y): N 110.556 110.556 120.606 -10.050 RESID 50 (Y): C 175.624 175.624 174.232 1.392 RESID 50 (Y): CA 59.205 59.205 58.294 0.911 RESID 50 (Y): CB 38.197 38.197 41.469 -3.272 RESID 50 (Y): H 6.326 6.326 8.380 -2.054 RESID 51 (H): N 119.871 119.871 117.981 1.890 RESID 51 (H): HA 3.757 3.757 4.738 -0.981 RESID 51 (H): C 176.588 176.588 176.336 0.252 RESID 51 (H): CA 59.323 59.323 56.113 3.210 RESID 51 (H): CB 27.514 27.514 30.151 -2.638 RESID 51 (H): H 5.890 5.890 8.687 -2.797 RESID 52 (K): N 122.505 122.505 119.838 2.667 RESID 52 (K): C 178.958 178.958 176.115 2.843 RESID 52 (K): CA 58.922 58.922 58.494 0.428 RESID 52 (K): CB 31.291 31.291 32.797 -1.506 RESID 52 (K): H 7.660 7.660 8.513 -0.853 RESID 53 (C): N 117.268 117.268 114.829 2.439 RESID 53 (C): C 179.241 179.241 175.866 3.375 RESID 53 (C): CA 64.802 64.802 56.442 8.360 RESID 53 (C): CB 30.906 30.906 30.275 0.631 RESID 53 (C): H 8.256 8.256 7.541 0.715 RESID 54 (S): N 111.716 111.716 116.569 -4.853 RESID 54 (S): HA 3.839 3.839 4.134 -0.295 RESID 54 (S): C 175.922 175.922 174.612 1.310 RESID 54 (S): CA 60.263 60.263 60.887 -0.624 RESID 54 (S): CB 64.120 64.120 62.894 1.226 RESID 54 (S): H 7.671 7.671 8.392 -0.721 RESID 55 (D): N 119.056 119.056 117.974 1.082 RESID 55 (D): HA 4.295 4.295 4.297 -0.002 RESID 55 (D): C 178.101 178.101 176.082 2.019 RESID 55 (D): CA 57.387 57.387 55.893 1.494 RESID 55 (D): CB 40.315 40.315 38.985 1.330 RESID 55 (D): H 7.438 7.438 8.447 -1.009 RESID 56 (L): N 118.324 118.324 118.354 -0.030 RESID 56 (L): HA 4.168 4.168 4.097 0.071 RESID 56 (L): C 176.250 176.250 177.621 -1.371 RESID 56 (L): CA 55.333 55.333 56.551 -1.218 RESID 56 (L): CB 43.173 43.173 42.343 0.831 RESID 56 (L): H 7.565 7.565 7.511 0.054 RESID 57 (C): N 124.095 124.095 117.476 6.619 RESID 57 (C): HA 4.255 4.255 4.680 -0.425 RESID 57 (C): C 177.371 177.371 175.713 1.658 RESID 57 (C): CA 59.255 59.255 57.649 1.606 RESID 57 (C): CB 30.128 30.128 28.620 1.508 RESID 57 (C): H 7.265 7.265 7.741 -0.476 RESID 58 (Q): N 131.839 131.839 128.027 3.812 RESID 58 (Q): HA 3.923 3.923 4.120 -0.197 RESID 58 (Q): C 178.435 178.435 176.736 1.699 RESID 58 (Q): CA 59.288 59.288 58.137 1.151 RESID 58 (Q): CB 28.195 28.195 28.564 -0.369 RESID 58 (Q): H 9.451 9.451 9.012 0.439 RESID 59 (Y): N 124.026 124.026 119.788 4.238 RESID 59 (Y): HA 4.429 4.429 4.629 -0.200 RESID 59 (Y): C 178.722 178.722 176.701 2.021 RESID 59 (Y): CA 60.295 60.295 60.819 -0.525 RESID 59 (Y): CB 38.591 38.591 39.140 -0.549 RESID 59 (Y): H 8.699 8.699 8.086 0.613 RESID 60 (C): N 122.268 122.268 116.865 5.403 RESID 60 (C): HA 4.317 4.317 4.590 -0.273 RESID 60 (C): C 176.011 176.011 175.792 0.219 RESID 60 (C): CA 64.499 64.499 60.726 3.773 RESID 60 (C): CB 30.203 30.203 26.357 3.846 RESID 60 (C): H 8.432 8.432 7.783 0.649 RESID 61 (R): N 116.449 116.449 117.570 -1.121 RESID 61 (R): HA 3.895 3.895 3.832 0.063 RESID 61 (R): C 176.965 176.965 177.560 -0.595 RESID 61 (R): CA 58.336 58.336 58.678 -0.342 RESID 61 (R): CB 29.771 29.771 29.822 -0.051 RESID 61 (R): H 7.265 7.265 7.923 -0.658 RESID 62 (Y): N 117.341 117.341 115.783 1.558 RESID 62 (Y): HA 4.469 4.469 4.212 0.257 RESID 62 (Y): C 175.562 175.562 176.673 -1.111 RESID 62 (Y): CA 58.566 58.566 59.514 -0.948 RESID 62 (Y): CB 39.182 39.182 39.575 -0.393 RESID 62 (Y): H 7.259 7.259 7.326 -0.067 RESID 63 (Q): N 121.663 121.663 117.574 4.089 RESID 63 (Q): HA 4.210 4.210 4.532 -0.322 RESID 63 (Q): C 173.076 173.076 175.065 -1.989 RESID 63 (Q): CA 54.492 54.492 54.801 -0.309 RESID 63 (Q): CB 29.401 29.401 31.677 -2.276 RESID 63 (Q): H 7.856 7.856 7.640 0.216 RESID 64 (K): N 127.668 127.668 125.478 2.190 RESID 64 (K): HA 4.301 4.301 4.077 0.224 RESID 64 (K): C 177.301 177.301 176.071 1.230 RESID 64 (K): CA 58.182 58.182 57.551 0.631 RESID 64 (K): CB 32.514 32.514 32.585 -0.071 RESID 64 (K): H 8.204 8.204 8.636 -0.432 RESID 65 (D): N 131.040 131.040 122.821 8.219 RESID 65 (D): C 174.529 174.529 177.010 -2.481 RESID 65 (D): CA 53.232 53.232 53.982 -0.750 RESID 65 (D): CB 41.222 41.222 40.820 0.402 RESID 65 (D): H 8.677 8.677 8.417 0.260 RESID 66 (L): N 125.688 125.688 121.057 4.631 RESID 66 (L): HA 4.088 4.088 4.008 0.080 RESID 66 (L): C 178.676 178.676 177.605 1.071 RESID 66 (L): CA 57.836 57.836 55.821 2.015 RESID 66 (L): CB 43.196 43.196 41.346 1.850 RESID 66 (L): H 8.733 8.733 8.004 0.729 RESID 67 (A): N 119.916 119.916 121.510 -1.594 RESID 67 (A): C 180.513 180.513 178.604 1.909 RESID 67 (A): CA 55.151 55.151 54.278 0.873 RESID 67 (A): CB 18.118 18.118 18.258 -0.140 RESID 67 (A): H 8.076 8.076 7.713 0.363 RESID 68 (I): N 119.735 119.735 114.720 5.015 RESID 68 (I): HA 3.659 3.659 3.784 -0.125 RESID 68 (I): C 177.647 177.647 176.157 1.490 RESID 68 (I): CA 63.267 63.267 63.197 0.070 RESID 68 (I): CB 37.338 37.338 37.918 -0.580 RESID 68 (I): H 7.342 7.342 7.002 0.340 RESID 69 (H): N 119.542 119.542 119.928 -0.386 RESID 69 (H): HA 4.303 4.303 4.422 -0.119 RESID 69 (H): CA 59.224 59.224 56.840 2.384 RESID 69 (H): CB 28.569 28.569 30.138 -1.569 RESID 69 (H): H 6.608 6.608 8.114 -1.506 RESID 84 (G): C 174.391 174.391 172.285 2.106 RESID 84 (G): CA 45.472 45.472 45.043 0.429 RESID 85 (T): N 112.734 112.734 112.590 0.144 RESID 85 (T): C 175.056 175.056 174.636 0.420 RESID 85 (T): CA 61.980 61.980 61.187 0.793 RESID 85 (T): CB 69.868 69.868 70.888 -1.020 RESID 85 (T): H 8.012 8.012 8.048 -0.036 RESID 86 (G): N 111.173 111.173 110.879 0.294 RESID 86 (G): C 172.909 172.909 174.483 -1.574 RESID 86 (G): CA 45.268 45.268 44.799 0.469 RESID 86 (G): H 8.276 8.276 8.217 0.059 N HA C CA CB H RESID 5 (V): -1.387 0.204 ----- -0.040 1.516 -0.200 RESID 6 (P): ----- 0.022 -0.424 -1.064 -0.068 ----- RESID 7 (Y): 1.144 0.060 ----- -0.940 0.552 0.021 RESID 8 (P): ----- -0.131 0.279 0.412 -0.550 ----- RESID 9 (D): 4.456 -0.505 ----- -0.842 -0.242 -0.211 RESID 10 (P): ----- -0.314 -0.764 -0.178 0.170 ----- RESID 11 (L): 2.101 0.031 0.264 -0.582 -0.273 0.745 RESID 12 (E): 6.409 0.291 ----- -1.902 1.950 -0.201 RESID 13 (P): ----- -0.170 -0.758 0.444 -0.461 ----- RESID 14 (R): -2.149 0.090 ----- -2.089 0.549 -0.287 RESID 15 (G): 4.929 ----- -0.260 0.412 ----- 0.228 RESID 16 (G): -0.428 ----- -2.964 0.263 ----- 0.345 RESID 17 (K): -8.122 0.018 -1.867 -4.882 2.570 -1.635 RESID 18 (H): 3.801 ----- 0.500 -1.482 -0.116 ----- RESID 19 (I): 9.235 0.015 0.063 -0.674 3.421 0.292 RESID 20 (C): 0.129 0.334 -1.626 -1.122 2.670 -0.247 RESID 21 (A): 4.831 0.003 0.457 0.005 0.888 -0.004 RESID 22 (I): 4.174 -0.372 0.008 0.280 -1.866 0.716 RESID 23 (C): -3.927 ----- 0.315 -1.166 2.212 -0.664 RESID 24 (G): 4.267 ----- -0.971 -0.282 ----- -1.083 RESID 25 (N): 2.654 -0.145 -0.156 -1.204 0.484 -0.699 RESID 26 (N): -0.236 -0.055 -1.456 -1.748 -0.341 0.079 RESID 27 (A): 4.840 ----- -0.322 -0.894 0.504 -0.071 RESID 28 (E): -3.000 0.107 1.244 -0.758 1.010 -0.137 RESID 29 (D): 0.566 -0.017 -0.878 1.654 1.153 -0.503 RESID 30 (Y): -2.906 ----- ----- -0.405 2.987 -0.813 RESID 31 (K): ----- ----- 1.945 ----- ----- ----- RESID 32 (H): -2.021 -0.871 -2.730 -2.725 1.919 -0.626 RESID 33 (T): -2.379 0.129 -0.551 -2.971 0.550 -0.193 RESID 34 (D): 0.166 0.081 -1.558 -3.252 0.034 -0.319 RESID 35 (M): 3.457 0.085 -1.818 -1.062 0.501 0.016 RESID 36 (D): 3.913 -0.144 1.028 0.307 -0.041 0.751 RESID 37 (L): -2.517 -0.213 0.725 0.056 -0.466 -0.280 RESID 38 (T): -4.275 -0.362 2.266 1.134 -0.398 -0.117 RESID 39 (Y): -2.486 ----- 2.223 -0.445 -1.532 -0.563 RESID 40 (T): -7.840 ----- 1.479 0.537 -0.182 0.164 RESID 41 (D): -1.431 -0.042 0.524 1.159 -0.292 -0.069 RESID 42 (R): -3.989 -0.083 0.144 0.811 -0.086 -0.267 RESID 43 (D): -2.101 -0.052 -0.488 0.104 -0.468 -0.266 RESID 44 (Y): -1.848 0.128 -1.009 -1.533 -0.002 -0.544 RESID 45 (K): 2.175 ----- ----- -1.102 1.444 -0.182 RESID 47 (C): 5.019 ----- ----- ----- ----- 0.108 RESID 48 (E): ----- ----- 3.618 ----- ----- ----- RESID 49 (S): 4.760 ----- -0.269 3.118 -1.085 0.550 RESID 50 (Y): -10.050 ----- 1.392 0.911 -3.272 -2.054 RESID 51 (H): 1.890 -0.981 0.252 3.210 -2.638 -2.797 RESID 52 (K): 2.667 ----- 2.843 0.428 -1.506 -0.853 RESID 53 (C): 2.439 ----- 3.375 8.360 0.631 0.715 RESID 54 (S): -4.853 -0.295 1.310 -0.624 1.226 -0.721 RESID 55 (D): 1.082 -0.002 2.019 1.494 1.330 -1.009 RESID 56 (L): -0.030 0.071 -1.371 -1.218 0.831 0.054 RESID 57 (C): 6.619 -0.425 1.658 1.606 1.508 -0.476 RESID 58 (Q): 3.812 -0.197 1.699 1.151 -0.369 0.439 RESID 59 (Y): 4.238 -0.200 2.021 -0.525 -0.549 0.613 RESID 60 (C): 5.403 -0.273 0.219 3.773 3.846 0.649 RESID 61 (R): -1.121 0.063 -0.595 -0.342 -0.051 -0.658 RESID 62 (Y): 1.558 0.257 -1.111 -0.948 -0.393 -0.067 RESID 63 (Q): 4.089 -0.322 -1.989 -0.309 -2.276 0.216 RESID 64 (K): 2.190 0.224 1.230 0.631 -0.071 -0.432 RESID 65 (D): 8.219 ----- -2.481 -0.750 0.402 0.260 RESID 66 (L): 4.631 0.080 1.071 2.015 1.850 0.729 RESID 67 (A): -1.594 ----- 1.909 0.873 -0.140 0.363 RESID 68 (I): 5.015 -0.125 1.490 0.070 -0.580 0.340 RESID 69 (H): -0.386 -0.119 ----- 2.384 -1.569 -1.506 RESID 84 (G): ----- ----- 2.106 0.429 ----- ----- RESID 85 (T): 0.144 ----- 0.420 0.793 -1.020 -0.036 RESID 86 (G): 0.294 ----- -1.574 0.469 ----- 0.059 DATA CS_STAT_INFO N RMS: 4.049 ppm Count: 60 Average Difference: -0.937 +/- 3.972 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 56 Average Difference: 0.089 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 1.511 ppm Count: 59 Average Difference: -0.208 +/- 1.509 ppm DATA CS_STAT_INFO CA RMS: 1.807 ppm Count: 65 Average Difference: 0.010 +/- 1.821 ppm DATA CS_STAT_INFO CB RMS: 1.409 ppm Count: 60 Average Difference: -0.259 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 59 Average Difference: 0.209 +/- 0.681 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.422 -0.031 RESID 4 (P): C 176.097 176.097 176.229 -0.132 RESID 4 (P): CA 62.965 62.965 62.724 0.242 RESID 4 (P): CB 31.902 31.902 32.226 -0.324 RESID 5 (V): N 121.993 121.993 120.085 1.908 RESID 5 (V): HA 4.341 4.341 4.394 -0.053 RESID 5 (V): CA 59.763 59.763 59.299 0.464 RESID 5 (V): CB 32.567 32.567 32.677 -0.110 RESID 5 (V): H 8.149 8.149 8.010 0.139 RESID 6 (P): HA 4.256 4.256 4.294 -0.038 RESID 6 (P): C 176.167 176.167 176.336 -0.169 RESID 6 (P): CA 63.138 63.138 64.966 -1.829 RESID 6 (P): CB 31.877 31.877 32.043 -0.166 RESID 7 (Y): N 121.107 121.107 118.444 2.663 RESID 7 (Y): HA 4.443 4.443 4.763 -0.320 RESID 7 (Y): CA 55.602 55.602 55.738 -0.136 RESID 7 (Y): CB 38.212 38.212 38.921 -0.709 RESID 7 (Y): H 7.945 7.945 7.961 -0.016 RESID 8 (P): HA 4.288 4.288 4.800 -0.512 RESID 8 (P): C 176.122 176.122 174.969 1.153 RESID 8 (P): CA 62.983 62.983 62.523 0.460 RESID 8 (P): CB 31.913 31.913 34.064 -2.151 RESID 9 (D): N 122.332 122.332 118.330 4.002 RESID 9 (D): HA 4.466 4.466 4.604 -0.138 RESID 9 (D): CA 52.317 52.317 52.786 -0.469 RESID 9 (D): CB 41.371 41.371 41.381 -0.010 RESID 9 (D): H 8.204 8.204 8.290 -0.086 RESID 10 (P): HA 4.309 4.309 4.281 0.028 RESID 10 (P): C 177.003 177.003 177.507 -0.504 RESID 10 (P): CA 63.635 63.635 64.345 -0.710 RESID 10 (P): CB 32.207 32.207 31.828 0.379 RESID 11 (L): N 120.566 120.566 115.410 5.156 RESID 11 (L): HA 4.221 4.221 4.136 0.085 RESID 11 (L): C 177.277 177.277 176.766 0.511 RESID 11 (L): CA 54.938 54.938 55.521 -0.583 RESID 11 (L): CB 41.908 41.908 42.194 -0.286 RESID 11 (L): H 8.295 8.295 7.517 0.778 RESID 12 (E): N 122.415 122.415 115.867 6.548 RESID 12 (E): HA 4.384 4.384 4.069 0.315 RESID 12 (E): CA 54.384 54.384 55.877 -1.493 RESID 12 (E): CB 29.988 29.988 27.786 2.202 RESID 12 (E): H 7.857 7.857 7.669 0.188 RESID 13 (P): HA 4.249 4.249 4.385 -0.136 RESID 13 (P): C 177.132 177.132 177.252 -0.120 RESID 13 (P): CA 63.458 63.458 63.141 0.317 RESID 13 (P): CB 31.862 31.862 32.321 -0.459 RESID 14 (R): N 121.214 121.214 120.789 0.425 RESID 14 (R): HA 4.159 4.159 4.185 -0.026 RESID 14 (R): CA 56.162 56.162 57.202 -1.040 RESID 14 (R): CB 30.632 30.632 30.515 0.117 RESID 14 (R): H 8.337 8.337 8.615 -0.278 RESID 15 (G): N 109.686 109.686 104.555 5.131 RESID 15 (G): C 174.130 174.130 172.676 1.454 RESID 15 (G): CA 45.312 45.312 44.915 0.397 RESID 15 (G): H 8.280 8.280 7.719 0.561 RESID 16 (G): N 108.011 108.011 106.795 1.216 RESID 16 (G): C 172.056 172.056 175.051 -2.995 RESID 16 (G): CA 44.895 44.895 45.174 -0.279 RESID 16 (G): H 7.764 7.764 8.325 -0.561 RESID 17 (K): N 117.049 117.049 122.197 -5.148 RESID 17 (K): HA 4.135 4.135 4.046 0.089 RESID 17 (K): C 175.259 175.259 177.124 -1.865 RESID 17 (K): CA 53.914 53.914 58.649 -4.735 RESID 17 (K): CB 35.219 35.219 32.662 2.557 RESID 17 (K): H 7.347 7.347 8.688 -1.341 RESID 18 (H): N 120.426 120.426 116.030 4.396 RESID 18 (H): C 175.419 175.419 175.131 0.288 RESID 18 (H): CA 57.086 57.086 57.537 -0.451 RESID 18 (H): CB 30.492 30.492 30.158 0.334 RESID 19 (I): N 126.193 126.193 117.787 8.406 RESID 19 (I): HA 4.454 4.454 4.520 -0.066 RESID 19 (I): C 175.138 175.138 175.003 0.135 RESID 19 (I): CA 59.189 59.189 59.787 -0.598 RESID 19 (I): CB 41.816 41.816 39.050 2.765 RESID 19 (I): H 8.180 8.180 7.217 0.963 RESID 20 (C): N 127.805 127.805 126.826 0.979 RESID 20 (C): HA 4.915 4.915 4.551 0.364 RESID 20 (C): C 174.996 174.996 175.842 -0.846 RESID 20 (C): CA 57.370 57.370 58.741 -1.371 RESID 20 (C): CB 32.008 32.008 29.215 2.793 RESID 20 (C): H 8.382 8.382 9.023 -0.641 RESID 21 (A): N 135.406 135.406 129.226 6.180 RESID 21 (A): HA 4.162 4.162 4.170 -0.008 RESID 21 (A): C 177.885 177.885 177.430 0.455 RESID 21 (A): CA 54.492 54.492 54.273 0.219 RESID 21 (A): CB 19.625 19.625 18.814 0.811 RESID 21 (A): H 8.742 8.742 8.789 -0.047 RESID 22 (I): N 119.063 119.063 116.653 2.410 RESID 22 (I): HA 3.861 3.861 4.040 -0.179 RESID 22 (I): C 176.914 176.914 176.915 -0.001 RESID 22 (I): CA 63.218 63.218 62.836 0.382 RESID 22 (I): CB 37.371 37.371 39.466 -2.095 RESID 22 (I): H 8.150 8.150 7.432 0.718 RESID 23 (C): N 114.362 114.362 118.187 -3.825 RESID 23 (C): C 176.216 176.216 176.086 0.130 RESID 23 (C): CA 57.878 57.878 59.564 -1.686 RESID 23 (C): CB 30.456 30.456 26.368 4.088 RESID 23 (C): H 7.238 7.238 8.337 -1.099 RESID 24 (G): N 111.898 111.898 108.354 3.544 RESID 24 (G): C 173.367 173.367 174.330 -0.963 RESID 24 (G): CA 46.222 46.222 46.625 -0.403 RESID 24 (G): H 7.566 7.566 8.491 -0.925 RESID 25 (N): N 117.684 117.684 115.563 2.121 RESID 25 (N): HA 4.763 4.763 5.112 -0.349 RESID 25 (N): C 174.631 174.631 174.444 0.187 RESID 25 (N): CA 51.901 51.901 53.095 -1.194 RESID 25 (N): CB 40.666 40.666 39.916 0.750 RESID 25 (N): H 7.781 7.781 8.508 -0.727 RESID 26 (N): N 118.294 118.294 117.293 1.001 RESID 26 (N): HA 4.570 4.570 4.776 -0.206 RESID 26 (N): C 175.502 175.502 175.067 0.435 RESID 26 (N): CA 53.980 53.980 53.905 0.075 RESID 26 (N): CB 38.066 38.066 38.888 -0.822 RESID 26 (N): H 8.562 8.562 8.434 0.128 RESID 27 (A): N 126.538 126.538 123.020 3.518 RESID 27 (A): C 177.920 177.920 175.762 2.158 RESID 27 (A): CA 53.567 53.567 52.614 0.953 RESID 27 (A): CB 18.852 18.852 16.796 2.056 RESID 27 (A): H 8.217 8.217 8.403 -0.186 RESID 28 (E): N 112.911 112.911 117.890 -4.979 RESID 28 (E): HA 4.099 4.099 4.324 -0.225 RESID 28 (E): C 177.423 177.423 175.999 1.424 RESID 28 (E): CA 57.783 57.783 56.387 1.396 RESID 28 (E): CB 30.926 30.926 30.952 -0.026 RESID 28 (E): H 8.608 8.608 8.568 0.040 RESID 29 (D): N 116.209 116.209 120.688 -4.479 RESID 29 (D): HA 4.434 4.434 4.609 -0.175 RESID 29 (D): C 174.486 174.486 175.340 -0.854 RESID 29 (D): CA 55.349 55.349 53.187 2.162 RESID 29 (D): CB 42.596 42.596 41.695 0.901 RESID 29 (D): H 7.272 7.272 7.753 -0.481 RESID 30 (Y): N 116.344 116.344 120.037 -3.693 RESID 30 (Y): CA 57.018 57.018 58.510 -1.492 RESID 30 (Y): CB 43.459 43.459 39.149 4.310 RESID 30 (Y): H 7.281 7.281 8.203 -0.922 RESID 31 (K): C 177.018 177.018 176.555 0.463 RESID 32 (H): N 116.170 116.170 118.075 -1.905 RESID 32 (H): HA 3.802 3.802 4.470 -0.668 RESID 32 (H): C 173.979 173.979 176.994 -3.015 RESID 32 (H): CA 55.136 55.136 59.551 -4.415 RESID 32 (H): CB 33.128 33.128 30.624 2.504 RESID 32 (H): H 7.691 7.691 7.882 -0.191 RESID 33 (T): N 108.605 108.605 110.658 -2.053 RESID 33 (T): HA 4.424 4.424 4.251 0.173 RESID 33 (T): C 175.107 175.107 174.748 0.359 RESID 33 (T): CA 60.218 60.218 64.062 -3.844 RESID 33 (T): CB 69.476 69.476 68.912 0.564 RESID 33 (T): H 8.051 8.051 8.168 -0.117 RESID 34 (D): N 121.404 121.404 121.459 -0.055 RESID 34 (D): HA 4.590 4.590 4.518 0.072 RESID 34 (D): C 175.334 175.334 176.863 -1.529 RESID 34 (D): CA 53.564 53.564 56.762 -3.198 RESID 34 (D): CB 40.420 40.420 40.536 -0.116 RESID 34 (D): H 7.973 7.973 8.258 -0.285 RESID 35 (M): N 119.898 119.898 116.865 3.033 RESID 35 (M): HA 4.398 4.398 4.275 0.123 RESID 35 (M): C 174.846 174.846 176.545 -1.699 RESID 35 (M): CA 55.631 55.631 57.449 -1.817 RESID 35 (M): CB 33.382 33.382 33.152 0.230 RESID 35 (M): H 7.585 7.585 7.537 0.048 RESID 36 (D): N 123.631 123.631 119.336 4.295 RESID 36 (D): HA 4.486 4.486 4.583 -0.097 RESID 36 (D): C 176.456 176.456 175.471 0.985 RESID 36 (D): CA 54.279 54.279 54.515 -0.236 RESID 36 (D): CB 41.156 41.156 41.346 -0.190 RESID 36 (D): H 8.360 8.360 7.780 0.580 RESID 37 (L): N 123.812 123.812 122.382 1.430 RESID 37 (L): HA 4.303 4.303 4.461 -0.158 RESID 37 (L): C 177.554 177.554 177.711 -0.157 RESID 37 (L): CA 55.317 55.317 54.743 0.574 RESID 37 (L): CB 41.945 41.945 42.559 -0.614 RESID 37 (L): H 8.224 8.224 8.248 -0.024 RESID 38 (T): N 113.723 113.723 114.695 -0.972 RESID 38 (T): HA 4.153 4.153 4.328 -0.175 RESID 38 (T): C 174.786 174.786 174.393 0.393 RESID 38 (T): CA 62.673 62.673 61.382 1.292 RESID 38 (T): CB 69.792 69.792 69.720 0.072 RESID 38 (T): H 8.321 8.321 8.045 0.276 RESID 39 (Y): N 121.098 121.098 121.690 -0.592 RESID 39 (Y): C 175.992 175.992 177.066 -1.074 RESID 39 (Y): CA 58.083 58.083 58.315 -0.232 RESID 39 (Y): CB 38.309 38.309 39.330 -1.021 RESID 39 (Y): H 7.920 7.920 8.719 -0.799 RESID 40 (T): N 113.380 113.380 113.751 -0.371 RESID 40 (T): C 174.356 174.356 174.864 -0.508 RESID 40 (T): CA 61.801 61.801 62.698 -0.897 RESID 40 (T): CB 69.965 69.965 69.302 0.663 RESID 40 (T): H 7.885 7.885 8.332 -0.447 RESID 41 (D): N 121.537 121.537 121.663 -0.126 RESID 41 (D): HA 4.468 4.468 4.623 -0.155 RESID 41 (D): C 176.338 176.338 175.739 0.599 RESID 41 (D): CA 54.674 54.674 53.344 1.330 RESID 41 (D): CB 40.996 40.996 42.014 -1.018 RESID 41 (D): H 8.184 8.184 7.957 0.227 RESID 42 (R): N 119.745 119.745 121.350 -1.605 RESID 42 (R): HA 4.171 4.171 4.191 -0.020 RESID 42 (R): C 175.906 175.906 175.504 0.402 RESID 42 (R): CA 56.644 56.644 56.510 0.134 RESID 42 (R): CB 30.788 30.788 30.433 0.355 RESID 42 (R): H 7.997 7.997 8.373 -0.376 RESID 43 (D): N 119.314 119.314 121.527 -2.213 RESID 43 (D): HA 4.503 4.503 4.497 0.006 RESID 43 (D): C 175.599 175.599 176.184 -0.585 RESID 43 (D): CA 54.368 54.368 54.049 0.319 RESID 43 (D): CB 41.071 41.071 41.503 -0.432 RESID 43 (D): H 8.181 8.181 8.316 -0.135 RESID 44 (Y): N 120.178 120.178 120.266 -0.088 RESID 44 (Y): HA 4.324 4.324 4.474 -0.150 RESID 44 (Y): C 175.321 175.321 176.305 -0.984 RESID 44 (Y): CA 58.553 58.553 58.165 0.388 RESID 44 (Y): CB 38.614 38.614 39.240 -0.627 RESID 44 (Y): H 7.806 7.806 8.239 -0.433 RESID 45 (K): N 123.353 123.353 123.514 -0.161 RESID 45 (K): CA 55.745 55.745 56.191 -0.446 RESID 45 (K): CB 33.789 33.789 32.900 0.889 RESID 45 (K): H 7.731 7.731 8.481 -0.750 RESID 47 (C): N 125.060 125.060 121.841 3.219 RESID 47 (C): H 8.811 8.811 8.626 0.185 RESID 48 (E): C 178.473 178.473 175.658 2.815 RESID 49 (S): N 120.359 120.359 117.197 3.162 RESID 49 (S): C 172.276 172.276 172.954 -0.678 RESID 49 (S): CA 61.125 61.125 57.631 3.494 RESID 49 (S): CB 63.224 63.224 65.240 -2.016 RESID 49 (S): H 8.737 8.737 8.265 0.472 RESID 50 (Y): N 110.556 110.556 120.363 -9.807 RESID 50 (Y): C 175.624 175.624 175.327 0.297 RESID 50 (Y): CA 59.205 59.205 58.057 1.147 RESID 50 (Y): CB 38.197 38.197 40.967 -2.770 RESID 50 (Y): H 6.326 6.326 8.756 -2.430 RESID 51 (H): N 119.871 119.871 119.950 -0.079 RESID 51 (H): HA 3.757 3.757 4.556 -0.799 RESID 51 (H): C 176.588 176.588 175.733 0.855 RESID 51 (H): CA 59.323 59.323 57.634 1.689 RESID 51 (H): CB 27.514 27.514 30.264 -2.750 RESID 51 (H): H 5.890 5.890 8.659 -2.769 RESID 52 (K): N 122.505 122.505 119.863 2.642 RESID 52 (K): C 178.958 178.958 178.089 0.869 RESID 52 (K): CA 58.922 58.922 58.295 0.627 RESID 52 (K): CB 31.291 31.291 32.662 -1.371 RESID 52 (K): H 7.660 7.660 8.349 -0.689 RESID 53 (C): N 117.268 117.268 115.886 1.382 RESID 53 (C): C 179.241 179.241 174.164 5.077 RESID 53 (C): CA 64.802 64.802 58.147 6.655 RESID 53 (C): CB 30.906 30.906 29.138 1.768 RESID 53 (C): H 8.256 8.256 8.218 0.038 RESID 54 (S): N 111.716 111.716 115.060 -3.344 RESID 54 (S): HA 3.839 3.839 4.477 -0.638 RESID 54 (S): C 175.922 175.922 174.181 1.741 RESID 54 (S): CA 60.263 60.263 57.948 2.315 RESID 54 (S): CB 64.120 64.120 65.030 -0.910 RESID 54 (S): H 7.671 7.671 8.542 -0.871 RESID 55 (D): N 119.056 119.056 119.008 0.048 RESID 55 (D): HA 4.295 4.295 4.873 -0.578 RESID 55 (D): C 178.101 178.101 176.659 1.442 RESID 55 (D): CA 57.387 57.387 54.126 3.261 RESID 55 (D): CB 40.315 40.315 42.595 -2.280 RESID 55 (D): H 7.438 7.438 8.238 -0.800 RESID 56 (L): N 118.324 118.324 120.391 -2.067 RESID 56 (L): HA 4.168 4.168 4.178 -0.010 RESID 56 (L): C 176.250 176.250 177.540 -1.290 RESID 56 (L): CA 55.333 55.333 56.595 -1.262 RESID 56 (L): CB 43.173 43.173 42.439 0.734 RESID 56 (L): H 7.565 7.565 7.448 0.117 RESID 57 (C): N 124.095 124.095 118.174 5.921 RESID 57 (C): HA 4.255 4.255 4.672 -0.417 RESID 57 (C): C 177.371 177.371 175.320 2.051 RESID 57 (C): CA 59.255 59.255 58.059 1.196 RESID 57 (C): CB 30.128 30.128 26.669 3.459 RESID 57 (C): H 7.265 7.265 8.210 -0.945 RESID 58 (Q): N 131.839 131.839 128.763 3.076 RESID 58 (Q): HA 3.923 3.923 4.134 -0.211 RESID 58 (Q): C 178.435 178.435 177.545 0.890 RESID 58 (Q): CA 59.288 59.288 58.316 0.972 RESID 58 (Q): CB 28.195 28.195 28.415 -0.220 RESID 58 (Q): H 9.451 9.451 9.027 0.424 RESID 59 (Y): N 124.026 124.026 120.653 3.373 RESID 59 (Y): HA 4.429 4.429 4.562 -0.133 RESID 59 (Y): C 178.722 178.722 177.202 1.520 RESID 59 (Y): CA 60.295 60.295 61.810 -1.515 RESID 59 (Y): CB 38.591 38.591 38.601 -0.010 RESID 59 (Y): H 8.699 8.699 8.280 0.419 RESID 60 (C): N 122.268 122.268 117.419 4.849 RESID 60 (C): HA 4.317 4.317 4.648 -0.331 RESID 60 (C): C 176.011 176.011 176.811 -0.800 RESID 60 (C): CA 64.499 64.499 61.450 3.049 RESID 60 (C): CB 30.203 30.203 26.006 4.197 RESID 60 (C): H 8.432 8.432 7.923 0.509 RESID 61 (R): N 116.449 116.449 118.756 -2.307 RESID 61 (R): HA 3.895 3.895 3.885 0.010 RESID 61 (R): C 176.965 176.965 177.989 -1.024 RESID 61 (R): CA 58.336 58.336 59.122 -0.786 RESID 61 (R): CB 29.771 29.771 29.881 -0.110 RESID 61 (R): H 7.265 7.265 7.667 -0.402 RESID 62 (Y): N 117.341 117.341 116.307 1.034 RESID 62 (Y): HA 4.469 4.469 4.229 0.240 RESID 62 (Y): C 175.562 175.562 177.203 -1.641 RESID 62 (Y): CA 58.566 58.566 59.831 -1.266 RESID 62 (Y): CB 39.182 39.182 39.350 -0.168 RESID 62 (Y): H 7.259 7.259 7.490 -0.231 RESID 63 (Q): N 121.663 121.663 117.621 4.042 RESID 63 (Q): HA 4.210 4.210 4.557 -0.347 RESID 63 (Q): C 173.076 173.076 174.898 -1.822 RESID 63 (Q): CA 54.492 54.492 54.709 -0.217 RESID 63 (Q): CB 29.401 29.401 31.555 -2.154 RESID 63 (Q): H 7.856 7.856 7.981 -0.125 RESID 64 (K): N 127.668 127.668 125.471 2.197 RESID 64 (K): HA 4.301 4.301 4.140 0.161 RESID 64 (K): C 177.301 177.301 175.883 1.418 RESID 64 (K): CA 58.182 58.182 57.394 0.788 RESID 64 (K): CB 32.514 32.514 32.310 0.204 RESID 64 (K): H 8.204 8.204 8.683 -0.479 RESID 65 (D): N 131.040 131.040 123.783 7.257 RESID 65 (D): C 174.529 174.529 177.171 -2.642 RESID 65 (D): CA 53.232 53.232 53.866 -0.634 RESID 65 (D): CB 41.222 41.222 41.746 -0.524 RESID 65 (D): H 8.677 8.677 8.456 0.221 RESID 66 (L): N 125.688 125.688 121.282 4.406 RESID 66 (L): HA 4.088 4.088 4.078 0.010 RESID 66 (L): C 178.676 178.676 178.402 0.274 RESID 66 (L): CA 57.836 57.836 56.930 0.906 RESID 66 (L): CB 43.196 43.196 41.430 1.766 RESID 66 (L): H 8.733 8.733 8.260 0.473 RESID 67 (A): N 119.916 119.916 122.588 -2.672 RESID 67 (A): C 180.513 180.513 178.673 1.840 RESID 67 (A): CA 55.151 55.151 54.678 0.473 RESID 67 (A): CB 18.118 18.118 18.463 -0.345 RESID 67 (A): H 8.076 8.076 7.818 0.258 RESID 68 (I): N 119.735 119.735 115.240 4.495 RESID 68 (I): HA 3.659 3.659 3.609 0.050 RESID 68 (I): C 177.647 177.647 177.068 0.579 RESID 68 (I): CA 63.267 63.267 64.269 -1.002 RESID 68 (I): CB 37.338 37.338 37.464 -0.126 RESID 68 (I): H 7.342 7.342 7.267 0.075 RESID 69 (H): N 119.542 119.542 119.239 0.303 RESID 69 (H): HA 4.303 4.303 4.211 0.092 RESID 69 (H): CA 59.224 59.224 58.487 0.737 RESID 69 (H): CB 28.569 28.569 30.294 -1.725 RESID 69 (H): H 6.608 6.608 8.220 -1.612 RESID 84 (G): C 174.391 174.391 174.484 -0.093 RESID 84 (G): CA 45.472 45.472 44.615 0.857 RESID 85 (T): N 112.734 112.734 114.004 -1.270 RESID 85 (T): C 175.056 175.056 175.922 -0.866 RESID 85 (T): CA 61.980 61.980 61.154 0.826 RESID 85 (T): CB 69.868 69.868 69.947 -0.079 RESID 85 (T): H 8.012 8.012 7.893 0.119 RESID 86 (G): N 111.173 111.173 109.291 1.882 RESID 86 (G): C 172.909 172.909 174.190 -1.281 RESID 86 (G): CA 45.268 45.268 45.843 -0.575 RESID 86 (G): H 8.276 8.276 8.756 -0.480 N HA C CA CB H RESID 5 (V): 1.908 -0.053 ----- 0.464 -0.110 0.139 RESID 6 (P): ----- -0.038 -0.169 -1.829 -0.166 ----- RESID 7 (Y): 2.663 -0.320 ----- -0.136 -0.709 -0.016 RESID 8 (P): ----- -0.512 1.153 0.460 -2.151 ----- RESID 9 (D): 4.002 -0.138 ----- -0.469 -0.010 -0.086 RESID 10 (P): ----- 0.028 -0.504 -0.710 0.379 ----- RESID 11 (L): 5.156 0.085 0.511 -0.583 -0.286 0.778 RESID 12 (E): 6.548 0.315 ----- -1.493 2.202 0.188 RESID 13 (P): ----- -0.136 -0.120 0.317 -0.459 ----- RESID 14 (R): 0.425 -0.026 ----- -1.040 0.117 -0.278 RESID 15 (G): 5.131 ----- 1.454 0.397 ----- 0.561 RESID 16 (G): 1.216 ----- -2.995 -0.279 ----- -0.561 RESID 17 (K): -5.148 0.089 -1.865 -4.735 2.557 -1.341 RESID 18 (H): 4.396 ----- 0.288 -0.451 0.334 ----- RESID 19 (I): 8.406 -0.066 0.135 -0.598 2.765 0.963 RESID 20 (C): 0.979 0.364 -0.846 -1.371 2.793 -0.641 RESID 21 (A): 6.180 -0.008 0.455 0.219 0.811 -0.047 RESID 22 (I): 2.410 -0.179 -0.001 0.382 -2.095 0.718 RESID 23 (C): -3.825 ----- 0.130 -1.686 4.088 -1.099 RESID 24 (G): 3.544 ----- -0.963 -0.403 ----- -0.925 RESID 25 (N): 2.121 -0.349 0.187 -1.194 0.750 -0.727 RESID 26 (N): 1.001 -0.206 0.435 0.075 -0.822 0.128 RESID 27 (A): 3.518 ----- 2.158 0.953 2.056 -0.186 RESID 28 (E): -4.979 -0.225 1.424 1.396 -0.026 0.040 RESID 29 (D): -4.479 -0.175 -0.854 2.162 0.901 -0.481 RESID 30 (Y): -3.693 ----- ----- -1.492 4.310 -0.922 RESID 31 (K): ----- ----- 0.463 ----- ----- ----- RESID 32 (H): -1.905 -0.668 -3.015 -4.415 2.504 -0.191 RESID 33 (T): -2.053 0.173 0.359 -3.844 0.564 -0.117 RESID 34 (D): -0.055 0.072 -1.529 -3.198 -0.116 -0.285 RESID 35 (M): 3.033 0.123 -1.699 -1.817 0.230 0.048 RESID 36 (D): 4.295 -0.097 0.985 -0.236 -0.190 0.580 RESID 37 (L): 1.430 -0.158 -0.157 0.574 -0.614 -0.024 RESID 38 (T): -0.972 -0.175 0.393 1.292 0.072 0.276 RESID 39 (Y): -0.592 ----- -1.074 -0.232 -1.021 -0.799 RESID 40 (T): -0.371 ----- -0.508 -0.897 0.663 -0.447 RESID 41 (D): -0.126 -0.155 0.599 1.330 -1.018 0.227 RESID 42 (R): -1.605 -0.020 0.402 0.134 0.355 -0.376 RESID 43 (D): -2.213 0.006 -0.585 0.319 -0.432 -0.135 RESID 44 (Y): -0.088 -0.150 -0.984 0.388 -0.627 -0.433 RESID 45 (K): -0.161 ----- ----- -0.446 0.889 -0.750 RESID 47 (C): 3.219 ----- ----- ----- ----- 0.185 RESID 48 (E): ----- ----- 2.815 ----- ----- ----- RESID 49 (S): 3.162 ----- -0.678 3.494 -2.016 0.472 RESID 50 (Y): -9.807 ----- 0.297 1.147 -2.770 -2.430 RESID 51 (H): -0.079 -0.799 0.855 1.689 -2.750 -2.769 RESID 52 (K): 2.642 ----- 0.869 0.627 -1.371 -0.689 RESID 53 (C): 1.382 ----- 5.077 6.655 1.768 0.038 RESID 54 (S): -3.344 -0.638 1.741 2.315 -0.910 -0.871 RESID 55 (D): 0.048 -0.578 1.442 3.261 -2.280 -0.800 RESID 56 (L): -2.067 -0.010 -1.290 -1.262 0.734 0.117 RESID 57 (C): 5.921 -0.417 2.051 1.196 3.459 -0.945 RESID 58 (Q): 3.076 -0.211 0.890 0.972 -0.220 0.424 RESID 59 (Y): 3.373 -0.133 1.520 -1.515 -0.010 0.419 RESID 60 (C): 4.849 -0.331 -0.800 3.049 4.197 0.509 RESID 61 (R): -2.307 0.010 -1.024 -0.786 -0.110 -0.402 RESID 62 (Y): 1.034 0.240 -1.641 -1.266 -0.168 -0.231 RESID 63 (Q): 4.042 -0.347 -1.822 -0.217 -2.154 -0.125 RESID 64 (K): 2.197 0.161 1.418 0.788 0.204 -0.479 RESID 65 (D): 7.257 ----- -2.642 -0.634 -0.524 0.221 RESID 66 (L): 4.406 0.010 0.274 0.906 1.766 0.473 RESID 67 (A): -2.672 ----- 1.840 0.473 -0.345 0.258 RESID 68 (I): 4.495 0.050 0.579 -1.002 -0.126 0.075 RESID 69 (H): 0.303 0.092 ----- 0.737 -1.725 -1.612 RESID 84 (G): ----- ----- -0.093 0.857 ----- ----- RESID 85 (T): -1.270 ----- -0.866 0.826 -0.079 0.119 RESID 86 (G): 1.882 ----- -1.281 -0.575 ----- -0.480 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 60 Average Difference: -1.131 +/- 3.473 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 56 Average Difference: 0.137 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 59 Average Difference: -0.052 +/- 1.424 ppm DATA CS_STAT_INFO CA RMS: 1.758 ppm Count: 65 Average Difference: 0.011 +/- 1.772 ppm DATA CS_STAT_INFO CB RMS: 1.644 ppm Count: 60 Average Difference: -0.212 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 59 Average Difference: 0.250 +/- 0.698 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.520 -0.129 RESID 4 (P): C 176.097 176.097 176.579 -0.482 RESID 4 (P): CA 62.965 62.965 62.696 0.269 RESID 4 (P): CB 31.902 31.902 32.200 -0.298 RESID 5 (V): N 121.993 121.993 120.318 1.675 RESID 5 (V): HA 4.341 4.341 4.336 0.005 RESID 5 (V): CA 59.763 59.763 59.491 0.272 RESID 5 (V): CB 32.567 32.567 30.595 1.972 RESID 5 (V): H 8.149 8.149 8.369 -0.220 RESID 6 (P): HA 4.256 4.256 4.199 0.057 RESID 6 (P): C 176.167 176.167 176.547 -0.380 RESID 6 (P): CA 63.138 63.138 64.381 -1.243 RESID 6 (P): CB 31.877 31.877 31.905 -0.028 RESID 7 (Y): N 121.107 121.107 119.322 1.785 RESID 7 (Y): HA 4.443 4.443 4.424 0.019 RESID 7 (Y): CA 55.602 55.602 56.043 -0.441 RESID 7 (Y): CB 38.212 38.212 37.894 0.319 RESID 7 (Y): H 7.945 7.945 7.811 0.134 RESID 8 (P): HA 4.288 4.288 4.503 -0.215 RESID 8 (P): C 176.122 176.122 175.743 0.379 RESID 8 (P): CA 62.983 62.983 62.865 0.118 RESID 8 (P): CB 31.913 31.913 32.794 -0.881 RESID 9 (D): N 122.332 122.332 118.607 3.725 RESID 9 (D): HA 4.466 4.466 4.794 -0.328 RESID 9 (D): CA 52.317 52.317 53.051 -0.734 RESID 9 (D): CB 41.371 41.371 41.370 0.001 RESID 9 (D): H 8.204 8.204 8.490 -0.286 RESID 10 (P): HA 4.309 4.309 4.510 -0.201 RESID 10 (P): C 177.003 177.003 177.143 -0.140 RESID 10 (P): CA 63.635 63.635 63.654 -0.019 RESID 10 (P): CB 32.207 32.207 31.740 0.467 RESID 11 (L): N 120.566 120.566 118.632 1.934 RESID 11 (L): HA 4.221 4.221 4.215 0.006 RESID 11 (L): C 177.277 177.277 178.193 -0.916 RESID 11 (L): CA 54.938 54.938 56.491 -1.553 RESID 11 (L): CB 41.908 41.908 41.967 -0.059 RESID 11 (L): H 8.295 8.295 7.630 0.665 RESID 12 (E): N 122.415 122.415 118.229 4.186 RESID 12 (E): HA 4.384 4.384 4.241 0.143 RESID 12 (E): CA 54.384 54.384 57.709 -3.325 RESID 12 (E): CB 29.988 29.988 28.198 1.790 RESID 12 (E): H 7.857 7.857 8.117 -0.260 RESID 13 (P): HA 4.249 4.249 4.457 -0.208 RESID 13 (P): C 177.132 177.132 176.599 0.533 RESID 13 (P): CA 63.458 63.458 63.074 0.384 RESID 13 (P): CB 31.862 31.862 32.108 -0.246 RESID 14 (R): N 121.214 121.214 123.168 -1.954 RESID 14 (R): HA 4.159 4.159 4.044 0.115 RESID 14 (R): CA 56.162 56.162 57.657 -1.495 RESID 14 (R): CB 30.632 30.632 30.489 0.143 RESID 14 (R): H 8.337 8.337 8.585 -0.248 RESID 15 (G): N 109.686 109.686 105.936 3.750 RESID 15 (G): C 174.130 174.130 173.758 0.372 RESID 15 (G): CA 45.312 45.312 44.189 1.123 RESID 15 (G): H 8.280 8.280 7.681 0.599 RESID 16 (G): N 108.011 108.011 106.709 1.302 RESID 16 (G): C 172.056 172.056 175.733 -3.677 RESID 16 (G): CA 44.895 44.895 44.213 0.682 RESID 16 (G): H 7.764 7.764 8.329 -0.565 RESID 17 (K): N 117.049 117.049 123.357 -6.308 RESID 17 (K): HA 4.135 4.135 4.020 0.115 RESID 17 (K): C 175.259 175.259 177.545 -2.286 RESID 17 (K): CA 53.914 53.914 58.476 -4.562 RESID 17 (K): CB 35.219 35.219 32.141 3.078 RESID 17 (K): H 7.347 7.347 8.660 -1.313 RESID 18 (H): N 120.426 120.426 116.185 4.241 RESID 18 (H): C 175.419 175.419 175.278 0.141 RESID 18 (H): CA 57.086 57.086 57.763 -0.677 RESID 18 (H): CB 30.492 30.492 30.138 0.354 RESID 19 (I): N 126.193 126.193 117.699 8.494 RESID 19 (I): HA 4.454 4.454 4.487 -0.033 RESID 19 (I): C 175.138 175.138 175.119 0.019 RESID 19 (I): CA 59.189 59.189 59.865 -0.676 RESID 19 (I): CB 41.816 41.816 39.034 2.782 RESID 19 (I): H 8.180 8.180 7.250 0.930 RESID 20 (C): N 127.805 127.805 126.913 0.892 RESID 20 (C): HA 4.915 4.915 4.541 0.374 RESID 20 (C): C 174.996 174.996 175.932 -0.936 RESID 20 (C): CA 57.370 57.370 58.692 -1.322 RESID 20 (C): CB 32.008 32.008 29.320 2.688 RESID 20 (C): H 8.382 8.382 8.895 -0.513 RESID 21 (A): N 135.406 135.406 128.206 7.200 RESID 21 (A): HA 4.162 4.162 4.175 -0.013 RESID 21 (A): C 177.885 177.885 177.391 0.494 RESID 21 (A): CA 54.492 54.492 54.256 0.236 RESID 21 (A): CB 19.625 19.625 18.844 0.781 RESID 21 (A): H 8.742 8.742 8.779 -0.037 RESID 22 (I): N 119.063 119.063 116.398 2.665 RESID 22 (I): HA 3.861 3.861 4.201 -0.340 RESID 22 (I): C 176.914 176.914 176.928 -0.014 RESID 22 (I): CA 63.218 63.218 62.176 1.042 RESID 22 (I): CB 37.371 37.371 39.635 -2.264 RESID 22 (I): H 8.150 8.150 7.415 0.735 RESID 23 (C): N 114.362 114.362 118.317 -3.955 RESID 23 (C): C 176.216 176.216 176.102 0.114 RESID 23 (C): CA 57.878 57.878 59.566 -1.688 RESID 23 (C): CB 30.456 30.456 26.296 4.160 RESID 23 (C): H 7.238 7.238 8.381 -1.143 RESID 24 (G): N 111.898 111.898 108.331 3.567 RESID 24 (G): C 173.367 173.367 174.360 -0.993 RESID 24 (G): CA 46.222 46.222 46.628 -0.406 RESID 24 (G): H 7.566 7.566 8.490 -0.924 RESID 25 (N): N 117.684 117.684 115.626 2.058 RESID 25 (N): HA 4.763 4.763 5.095 -0.332 RESID 25 (N): C 174.631 174.631 174.647 -0.016 RESID 25 (N): CA 51.901 51.901 53.173 -1.272 RESID 25 (N): CB 40.666 40.666 39.888 0.778 RESID 25 (N): H 7.781 7.781 8.510 -0.729 RESID 26 (N): N 118.294 118.294 117.608 0.686 RESID 26 (N): HA 4.570 4.570 4.954 -0.384 RESID 26 (N): C 175.502 175.502 175.127 0.375 RESID 26 (N): CA 53.980 53.980 53.815 0.165 RESID 26 (N): CB 38.066 38.066 38.828 -0.762 RESID 26 (N): H 8.562 8.562 8.396 0.166 RESID 27 (A): N 126.538 126.538 123.286 3.252 RESID 27 (A): C 177.920 177.920 175.781 2.139 RESID 27 (A): CA 53.567 53.567 52.288 1.279 RESID 27 (A): CB 18.852 18.852 16.977 1.875 RESID 27 (A): H 8.217 8.217 8.403 -0.186 RESID 28 (E): N 112.911 112.911 117.125 -4.214 RESID 28 (E): HA 4.099 4.099 4.281 -0.182 RESID 28 (E): C 177.423 177.423 175.640 1.783 RESID 28 (E): CA 57.783 57.783 56.439 1.344 RESID 28 (E): CB 30.926 30.926 30.393 0.533 RESID 28 (E): H 8.608 8.608 8.440 0.168 RESID 29 (D): N 116.209 116.209 120.528 -4.319 RESID 29 (D): HA 4.434 4.434 4.447 -0.013 RESID 29 (D): C 174.486 174.486 175.184 -0.698 RESID 29 (D): CA 55.349 55.349 52.723 2.626 RESID 29 (D): CB 42.596 42.596 40.723 1.873 RESID 29 (D): H 7.272 7.272 7.649 -0.377 RESID 30 (Y): N 116.344 116.344 119.426 -3.082 RESID 30 (Y): CA 57.018 57.018 58.770 -1.752 RESID 30 (Y): CB 43.459 43.459 38.846 4.613 RESID 30 (Y): H 7.281 7.281 8.332 -1.051 RESID 31 (K): C 177.018 177.018 176.236 0.782 RESID 32 (H): N 116.170 116.170 117.929 -1.759 RESID 32 (H): HA 3.802 3.802 4.516 -0.714 RESID 32 (H): C 173.979 173.979 176.810 -2.831 RESID 32 (H): CA 55.136 55.136 59.330 -4.194 RESID 32 (H): CB 33.128 33.128 30.665 2.463 RESID 32 (H): H 7.691 7.691 8.114 -0.423 RESID 33 (T): N 108.605 108.605 110.872 -2.267 RESID 33 (T): HA 4.424 4.424 4.507 -0.083 RESID 33 (T): C 175.107 175.107 175.104 0.003 RESID 33 (T): CA 60.218 60.218 63.416 -3.198 RESID 33 (T): CB 69.476 69.476 68.770 0.706 RESID 33 (T): H 8.051 8.051 7.728 0.323 RESID 34 (D): N 121.404 121.404 120.692 0.712 RESID 34 (D): HA 4.590 4.590 4.505 0.085 RESID 34 (D): C 175.334 175.334 176.981 -1.647 RESID 34 (D): CA 53.564 53.564 56.781 -3.216 RESID 34 (D): CB 40.420 40.420 40.559 -0.139 RESID 34 (D): H 7.973 7.973 8.431 -0.458 RESID 35 (M): N 119.898 119.898 117.325 2.573 RESID 35 (M): HA 4.398 4.398 4.231 0.167 RESID 35 (M): C 174.846 174.846 176.086 -1.240 RESID 35 (M): CA 55.631 55.631 57.765 -2.134 RESID 35 (M): CB 33.382 33.382 33.369 0.013 RESID 35 (M): H 7.585 7.585 7.699 -0.114 RESID 36 (D): N 123.631 123.631 113.428 10.203 RESID 36 (D): HA 4.486 4.486 4.825 -0.339 RESID 36 (D): C 176.456 176.456 174.934 1.522 RESID 36 (D): CA 54.279 54.279 53.267 1.012 RESID 36 (D): CB 41.156 41.156 41.916 -0.760 RESID 36 (D): H 8.360 8.360 7.703 0.657 RESID 37 (L): N 123.812 123.812 120.020 3.792 RESID 37 (L): HA 4.303 4.303 4.501 -0.198 RESID 37 (L): C 177.554 177.554 177.325 0.229 RESID 37 (L): CA 55.317 55.317 55.815 -0.497 RESID 37 (L): CB 41.945 41.945 41.162 0.783 RESID 37 (L): H 8.224 8.224 8.606 -0.382 RESID 38 (T): N 113.723 113.723 112.069 1.654 RESID 38 (T): HA 4.153 4.153 4.037 0.116 RESID 38 (T): C 174.786 174.786 175.182 -0.396 RESID 38 (T): CA 62.673 62.673 63.797 -1.124 RESID 38 (T): CB 69.792 69.792 68.886 0.906 RESID 38 (T): H 8.321 8.321 7.698 0.623 RESID 39 (Y): N 121.098 121.098 124.768 -3.670 RESID 39 (Y): C 175.992 175.992 174.600 1.392 RESID 39 (Y): CA 58.083 58.083 58.502 -0.419 RESID 39 (Y): CB 38.309 38.309 39.500 -1.191 RESID 39 (Y): H 7.920 7.920 7.931 -0.011 RESID 40 (T): N 113.380 113.380 118.389 -5.009 RESID 40 (T): C 174.356 174.356 173.282 1.074 RESID 40 (T): CA 61.801 61.801 60.720 1.081 RESID 40 (T): CB 69.965 69.965 70.698 -0.733 RESID 40 (T): H 7.885 7.885 7.559 0.326 RESID 41 (D): N 121.537 121.537 123.826 -2.289 RESID 41 (D): HA 4.468 4.468 4.610 -0.142 RESID 41 (D): C 176.338 176.338 175.614 0.724 RESID 41 (D): CA 54.674 54.674 53.977 0.697 RESID 41 (D): CB 40.996 40.996 41.437 -0.441 RESID 41 (D): H 8.184 8.184 8.488 -0.304 RESID 42 (R): N 119.745 119.745 124.582 -4.837 RESID 42 (R): HA 4.171 4.171 4.274 -0.103 RESID 42 (R): C 175.906 175.906 175.713 0.193 RESID 42 (R): CA 56.644 56.644 55.880 0.764 RESID 42 (R): CB 30.788 30.788 30.951 -0.163 RESID 42 (R): H 7.997 7.997 8.243 -0.246 RESID 43 (D): N 119.314 119.314 123.609 -4.295 RESID 43 (D): HA 4.503 4.503 4.677 -0.174 RESID 43 (D): C 175.599 175.599 176.056 -0.457 RESID 43 (D): CA 54.368 54.368 54.345 0.023 RESID 43 (D): CB 41.071 41.071 41.621 -0.550 RESID 43 (D): H 8.181 8.181 8.415 -0.234 RESID 44 (Y): N 120.178 120.178 122.236 -2.058 RESID 44 (Y): HA 4.324 4.324 4.396 -0.072 RESID 44 (Y): C 175.321 175.321 176.694 -1.373 RESID 44 (Y): CA 58.553 58.553 58.294 0.259 RESID 44 (Y): CB 38.614 38.614 38.063 0.550 RESID 44 (Y): H 7.806 7.806 8.837 -1.031 RESID 45 (K): N 123.353 123.353 124.994 -1.641 RESID 45 (K): CA 55.745 55.745 57.547 -1.802 RESID 45 (K): CB 33.789 33.789 32.145 1.644 RESID 45 (K): H 7.731 7.731 8.535 -0.804 RESID 47 (C): N 125.060 125.060 117.868 7.192 RESID 47 (C): H 8.811 8.811 7.708 1.103 RESID 48 (E): C 178.473 178.473 175.780 2.693 RESID 49 (S): N 120.359 120.359 119.296 1.063 RESID 49 (S): C 172.276 172.276 174.005 -1.729 RESID 49 (S): CA 61.125 61.125 60.565 0.560 RESID 49 (S): CB 63.224 63.224 63.679 -0.455 RESID 49 (S): H 8.737 8.737 8.631 0.106 RESID 50 (Y): N 110.556 110.556 116.671 -6.115 RESID 50 (Y): C 175.624 175.624 174.753 0.871 RESID 50 (Y): CA 59.205 59.205 56.794 2.411 RESID 50 (Y): CB 38.197 38.197 41.532 -3.335 RESID 50 (Y): H 6.326 6.326 7.336 -1.010 RESID 51 (H): N 119.871 119.871 122.723 -2.852 RESID 51 (H): HA 3.757 3.757 4.635 -0.878 RESID 51 (H): C 176.588 176.588 175.202 1.386 RESID 51 (H): CA 59.323 59.323 55.840 3.483 RESID 51 (H): CB 27.514 27.514 27.995 -0.481 RESID 51 (H): H 5.890 5.890 8.650 -2.760 RESID 52 (K): N 122.505 122.505 121.418 1.087 RESID 52 (K): C 178.958 178.958 175.757 3.201 RESID 52 (K): CA 58.922 58.922 57.001 1.921 RESID 52 (K): CB 31.291 31.291 30.979 0.312 RESID 52 (K): H 7.660 7.660 8.201 -0.541 RESID 53 (C): N 117.268 117.268 121.962 -4.694 RESID 53 (C): C 179.241 179.241 176.616 2.625 RESID 53 (C): CA 64.802 64.802 60.350 4.452 RESID 53 (C): CB 30.906 30.906 28.185 2.721 RESID 53 (C): H 8.256 8.256 8.628 -0.372 RESID 54 (S): N 111.716 111.716 115.735 -4.019 RESID 54 (S): HA 3.839 3.839 4.224 -0.385 RESID 54 (S): C 175.922 175.922 173.672 2.250 RESID 54 (S): CA 60.263 60.263 60.648 -0.385 RESID 54 (S): CB 64.120 64.120 63.237 0.883 RESID 54 (S): H 7.671 7.671 8.304 -0.633 RESID 55 (D): N 119.056 119.056 116.741 2.315 RESID 55 (D): HA 4.295 4.295 4.456 -0.161 RESID 55 (D): C 178.101 178.101 175.309 2.792 RESID 55 (D): CA 57.387 57.387 54.719 2.667 RESID 55 (D): CB 40.315 40.315 39.356 0.959 RESID 55 (D): H 7.438 7.438 8.404 -0.966 RESID 56 (L): N 118.324 118.324 113.146 5.178 RESID 56 (L): HA 4.168 4.168 4.453 -0.285 RESID 56 (L): C 176.250 176.250 175.489 0.761 RESID 56 (L): CA 55.333 55.333 55.441 -0.108 RESID 56 (L): CB 43.173 43.173 42.705 0.468 RESID 56 (L): H 7.565 7.565 7.948 -0.383 RESID 57 (C): N 124.095 124.095 121.691 2.404 RESID 57 (C): HA 4.255 4.255 4.782 -0.527 RESID 57 (C): C 177.371 177.371 175.473 1.898 RESID 57 (C): CA 59.255 59.255 58.341 0.914 RESID 57 (C): CB 30.128 30.128 28.875 1.253 RESID 57 (C): H 7.265 7.265 7.863 -0.598 RESID 58 (Q): N 131.839 131.839 125.313 6.526 RESID 58 (Q): HA 3.923 3.923 4.196 -0.273 RESID 58 (Q): C 178.435 178.435 178.089 0.346 RESID 58 (Q): CA 59.288 59.288 58.469 0.819 RESID 58 (Q): CB 28.195 28.195 29.095 -0.900 RESID 58 (Q): H 9.451 9.451 8.874 0.577 RESID 59 (Y): N 124.026 124.026 120.538 3.488 RESID 59 (Y): HA 4.429 4.429 4.573 -0.144 RESID 59 (Y): C 178.722 178.722 177.122 1.600 RESID 59 (Y): CA 60.295 60.295 61.577 -1.282 RESID 59 (Y): CB 38.591 38.591 38.804 -0.213 RESID 59 (Y): H 8.699 8.699 8.385 0.314 RESID 60 (C): N 122.268 122.268 117.596 4.672 RESID 60 (C): HA 4.317 4.317 4.629 -0.312 RESID 60 (C): C 176.011 176.011 176.922 -0.911 RESID 60 (C): CA 64.499 64.499 61.210 3.289 RESID 60 (C): CB 30.203 30.203 25.836 4.367 RESID 60 (C): H 8.432 8.432 7.948 0.484 RESID 61 (R): N 116.449 116.449 119.254 -2.805 RESID 61 (R): HA 3.895 3.895 3.864 0.031 RESID 61 (R): C 176.965 176.965 177.998 -1.033 RESID 61 (R): CA 58.336 58.336 59.367 -1.031 RESID 61 (R): CB 29.771 29.771 29.909 -0.138 RESID 61 (R): H 7.265 7.265 7.576 -0.311 RESID 62 (Y): N 117.341 117.341 115.526 1.815 RESID 62 (Y): HA 4.469 4.469 4.467 0.002 RESID 62 (Y): C 175.562 175.562 177.118 -1.556 RESID 62 (Y): CA 58.566 58.566 59.526 -0.960 RESID 62 (Y): CB 39.182 39.182 39.563 -0.381 RESID 62 (Y): H 7.259 7.259 7.398 -0.139 RESID 63 (Q): N 121.663 121.663 117.711 3.952 RESID 63 (Q): HA 4.210 4.210 4.620 -0.410 RESID 63 (Q): C 173.076 173.076 174.966 -1.890 RESID 63 (Q): CA 54.492 54.492 54.814 -0.322 RESID 63 (Q): CB 29.401 29.401 32.028 -2.627 RESID 63 (Q): H 7.856 7.856 7.858 -0.002 RESID 64 (K): N 127.668 127.668 125.377 2.291 RESID 64 (K): HA 4.301 4.301 4.165 0.136 RESID 64 (K): C 177.301 177.301 175.961 1.340 RESID 64 (K): CA 58.182 58.182 57.264 0.918 RESID 64 (K): CB 32.514 32.514 32.473 0.041 RESID 64 (K): H 8.204 8.204 8.714 -0.510 RESID 65 (D): N 131.040 131.040 123.763 7.277 RESID 65 (D): C 174.529 174.529 177.064 -2.535 RESID 65 (D): CA 53.232 53.232 54.102 -0.871 RESID 65 (D): CB 41.222 41.222 41.167 0.055 RESID 65 (D): H 8.677 8.677 8.502 0.175 RESID 66 (L): N 125.688 125.688 121.621 4.067 RESID 66 (L): HA 4.088 4.088 4.013 0.075 RESID 66 (L): C 178.676 178.676 178.323 0.353 RESID 66 (L): CA 57.836 57.836 57.195 0.641 RESID 66 (L): CB 43.196 43.196 41.344 1.852 RESID 66 (L): H 8.733 8.733 8.212 0.521 RESID 67 (A): N 119.916 119.916 122.228 -2.312 RESID 67 (A): C 180.513 180.513 178.737 1.776 RESID 67 (A): CA 55.151 55.151 54.681 0.470 RESID 67 (A): CB 18.118 18.118 18.499 -0.381 RESID 67 (A): H 8.076 8.076 7.803 0.273 RESID 68 (I): N 119.735 119.735 115.143 4.592 RESID 68 (I): HA 3.659 3.659 3.623 0.036 RESID 68 (I): C 177.647 177.647 177.134 0.513 RESID 68 (I): CA 63.267 63.267 64.167 -0.900 RESID 68 (I): CB 37.338 37.338 37.431 -0.093 RESID 68 (I): H 7.342 7.342 7.273 0.069 RESID 69 (H): N 119.542 119.542 118.985 0.557 RESID 69 (H): HA 4.303 4.303 4.223 0.080 RESID 69 (H): CA 59.224 59.224 58.322 0.902 RESID 69 (H): CB 28.569 28.569 30.260 -1.691 RESID 69 (H): H 6.608 6.608 8.073 -1.465 RESID 84 (G): C 174.391 174.391 175.155 -0.764 RESID 84 (G): CA 45.472 45.472 44.732 0.740 RESID 85 (T): N 112.734 112.734 114.024 -1.290 RESID 85 (T): C 175.056 175.056 176.667 -1.611 RESID 85 (T): CA 61.980 61.980 63.398 -1.418 RESID 85 (T): CB 69.868 69.868 69.095 0.773 RESID 85 (T): H 8.012 8.012 8.153 -0.141 RESID 86 (G): N 111.173 111.173 110.100 1.073 RESID 86 (G): C 172.909 172.909 174.113 -1.204 RESID 86 (G): CA 45.268 45.268 45.728 -0.460 RESID 86 (G): H 8.276 8.276 8.381 -0.105 N HA C CA CB H RESID 5 (V): 1.675 0.005 ----- 0.272 1.972 -0.220 RESID 6 (P): ----- 0.057 -0.380 -1.243 -0.028 ----- RESID 7 (Y): 1.785 0.019 ----- -0.441 0.319 0.134 RESID 8 (P): ----- -0.215 0.379 0.118 -0.881 ----- RESID 9 (D): 3.725 -0.328 ----- -0.734 0.001 -0.286 RESID 10 (P): ----- -0.201 -0.140 -0.019 0.467 ----- RESID 11 (L): 1.934 0.006 -0.916 -1.553 -0.059 0.665 RESID 12 (E): 4.186 0.143 ----- -3.325 1.790 -0.260 RESID 13 (P): ----- -0.208 0.533 0.384 -0.246 ----- RESID 14 (R): -1.954 0.115 ----- -1.495 0.143 -0.248 RESID 15 (G): 3.750 ----- 0.372 1.123 ----- 0.599 RESID 16 (G): 1.302 ----- -3.677 0.682 ----- -0.565 RESID 17 (K): -6.308 0.115 -2.286 -4.562 3.078 -1.313 RESID 18 (H): 4.241 ----- 0.141 -0.677 0.354 ----- RESID 19 (I): 8.494 -0.033 0.019 -0.676 2.782 0.930 RESID 20 (C): 0.892 0.374 -0.936 -1.322 2.688 -0.513 RESID 21 (A): 7.200 -0.013 0.494 0.236 0.781 -0.037 RESID 22 (I): 2.665 -0.340 -0.014 1.042 -2.264 0.735 RESID 23 (C): -3.955 ----- 0.114 -1.688 4.160 -1.143 RESID 24 (G): 3.567 ----- -0.993 -0.406 ----- -0.924 RESID 25 (N): 2.058 -0.332 -0.016 -1.272 0.778 -0.729 RESID 26 (N): 0.686 -0.384 0.375 0.165 -0.762 0.166 RESID 27 (A): 3.252 ----- 2.139 1.279 1.875 -0.186 RESID 28 (E): -4.214 -0.182 1.783 1.344 0.533 0.168 RESID 29 (D): -4.319 -0.013 -0.698 2.626 1.873 -0.377 RESID 30 (Y): -3.082 ----- ----- -1.752 4.613 -1.051 RESID 31 (K): ----- ----- 0.782 ----- ----- ----- RESID 32 (H): -1.759 -0.714 -2.831 -4.194 2.463 -0.423 RESID 33 (T): -2.267 -0.083 0.003 -3.198 0.706 0.323 RESID 34 (D): 0.712 0.085 -1.647 -3.216 -0.139 -0.458 RESID 35 (M): 2.573 0.167 -1.240 -2.134 0.013 -0.114 RESID 36 (D): 10.203 -0.339 1.522 1.012 -0.760 0.657 RESID 37 (L): 3.792 -0.198 0.229 -0.497 0.783 -0.382 RESID 38 (T): 1.654 0.116 -0.396 -1.124 0.906 0.623 RESID 39 (Y): -3.670 ----- 1.392 -0.419 -1.191 -0.011 RESID 40 (T): -5.009 ----- 1.074 1.081 -0.733 0.326 RESID 41 (D): -2.289 -0.142 0.724 0.697 -0.441 -0.304 RESID 42 (R): -4.837 -0.103 0.193 0.764 -0.163 -0.246 RESID 43 (D): -4.295 -0.174 -0.457 0.023 -0.550 -0.234 RESID 44 (Y): -2.058 -0.072 -1.373 0.259 0.550 -1.031 RESID 45 (K): -1.641 ----- ----- -1.802 1.644 -0.804 RESID 47 (C): 7.192 ----- ----- ----- ----- 1.103 RESID 48 (E): ----- ----- 2.693 ----- ----- ----- RESID 49 (S): 1.063 ----- -1.729 0.560 -0.455 0.106 RESID 50 (Y): -6.115 ----- 0.871 2.411 -3.335 -1.010 RESID 51 (H): -2.852 -0.878 1.386 3.483 -0.481 -2.760 RESID 52 (K): 1.087 ----- 3.201 1.921 0.312 -0.541 RESID 53 (C): -4.694 ----- 2.625 4.452 2.721 -0.372 RESID 54 (S): -4.019 -0.385 2.250 -0.385 0.883 -0.633 RESID 55 (D): 2.315 -0.161 2.792 2.667 0.959 -0.966 RESID 56 (L): 5.178 -0.285 0.761 -0.108 0.468 -0.383 RESID 57 (C): 2.404 -0.527 1.898 0.914 1.253 -0.598 RESID 58 (Q): 6.526 -0.273 0.346 0.819 -0.900 0.577 RESID 59 (Y): 3.488 -0.144 1.600 -1.282 -0.213 0.314 RESID 60 (C): 4.672 -0.312 -0.911 3.289 4.367 0.484 RESID 61 (R): -2.805 0.031 -1.033 -1.031 -0.138 -0.311 RESID 62 (Y): 1.815 0.002 -1.556 -0.960 -0.381 -0.139 RESID 63 (Q): 3.952 -0.410 -1.890 -0.322 -2.627 -0.002 RESID 64 (K): 2.291 0.136 1.340 0.918 0.041 -0.510 RESID 65 (D): 7.277 ----- -2.535 -0.871 0.055 0.175 RESID 66 (L): 4.067 0.075 0.353 0.641 1.852 0.521 RESID 67 (A): -2.312 ----- 1.776 0.470 -0.381 0.273 RESID 68 (I): 4.592 0.036 0.513 -0.900 -0.093 0.069 RESID 69 (H): 0.557 0.080 ----- 0.902 -1.691 -1.465 RESID 84 (G): ----- ----- -0.764 0.740 ----- ----- RESID 85 (T): -1.290 ----- -1.611 -1.418 0.773 -0.141 RESID 86 (G): 1.073 ----- -1.204 -0.460 ----- -0.105 DATA CS_STAT_INFO N RMS: 3.984 ppm Count: 60 Average Difference: -0.903 +/- 3.913 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 56 Average Difference: 0.129 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.463 ppm Count: 59 Average Difference: -0.084 +/- 1.473 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 65 Average Difference: 0.122 +/- 1.698 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 60 Average Difference: -0.496 +/- 1.550 ppm DATA CS_STAT_INFO HN RMS: 0.689 ppm Count: 59 Average Difference: 0.218 +/- 0.660 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.685 -0.294 RESID 4 (P): C 176.097 176.097 176.126 -0.029 RESID 4 (P): CA 62.965 62.965 63.270 -0.305 RESID 4 (P): CB 31.902 31.902 32.593 -0.691 RESID 5 (V): N 121.993 121.993 119.828 2.165 RESID 5 (V): HA 4.341 4.341 4.426 -0.085 RESID 5 (V): CA 59.763 59.763 59.624 0.139 RESID 5 (V): CB 32.567 32.567 32.937 -0.370 RESID 5 (V): H 8.149 8.149 8.049 0.100 RESID 6 (P): HA 4.256 4.256 4.273 -0.017 RESID 6 (P): C 176.167 176.167 177.001 -0.834 RESID 6 (P): CA 63.138 63.138 63.942 -0.804 RESID 6 (P): CB 31.877 31.877 31.954 -0.077 RESID 7 (Y): N 121.107 121.107 118.823 2.284 RESID 7 (Y): HA 4.443 4.443 4.522 -0.079 RESID 7 (Y): CA 55.602 55.602 56.905 -1.303 RESID 7 (Y): CB 38.212 38.212 38.148 0.064 RESID 7 (Y): H 7.945 7.945 8.027 -0.082 RESID 8 (P): HA 4.288 4.288 4.431 -0.143 RESID 8 (P): C 176.122 176.122 175.863 0.259 RESID 8 (P): CA 62.983 62.983 63.271 -0.288 RESID 8 (P): CB 31.913 31.913 32.216 -0.303 RESID 9 (D): N 122.332 122.332 119.866 2.466 RESID 9 (D): HA 4.466 4.466 4.522 -0.056 RESID 9 (D): CA 52.317 52.317 54.027 -1.710 RESID 9 (D): CB 41.371 41.371 40.758 0.613 RESID 9 (D): H 8.204 8.204 8.384 -0.180 RESID 10 (P): HA 4.309 4.309 4.504 -0.195 RESID 10 (P): C 177.003 177.003 177.186 -0.183 RESID 10 (P): CA 63.635 63.635 63.754 -0.119 RESID 10 (P): CB 32.207 32.207 32.004 0.203 RESID 11 (L): N 120.566 120.566 117.991 2.575 RESID 11 (L): HA 4.221 4.221 4.228 -0.007 RESID 11 (L): C 177.277 177.277 176.983 0.294 RESID 11 (L): CA 54.938 54.938 55.697 -0.758 RESID 11 (L): CB 41.908 41.908 42.276 -0.368 RESID 11 (L): H 8.295 8.295 7.592 0.703 RESID 12 (E): N 122.415 122.415 115.018 7.397 RESID 12 (E): HA 4.384 4.384 4.226 0.158 RESID 12 (E): CA 54.384 54.384 56.690 -2.306 RESID 12 (E): CB 29.988 29.988 27.588 2.400 RESID 12 (E): H 7.857 7.857 7.930 -0.073 RESID 13 (P): HA 4.249 4.249 4.308 -0.059 RESID 13 (P): C 177.132 177.132 178.013 -0.881 RESID 13 (P): CA 63.458 63.458 65.513 -2.055 RESID 13 (P): CB 31.862 31.862 31.814 0.048 RESID 14 (R): N 121.214 121.214 116.759 4.455 RESID 14 (R): HA 4.159 4.159 4.179 -0.020 RESID 14 (R): CA 56.162 56.162 57.968 -1.806 RESID 14 (R): CB 30.632 30.632 29.673 0.959 RESID 14 (R): H 8.337 8.337 8.441 -0.104 RESID 15 (G): N 109.686 109.686 104.864 4.822 RESID 15 (G): C 174.130 174.130 174.843 -0.713 RESID 15 (G): CA 45.312 45.312 45.324 -0.012 RESID 15 (G): H 8.280 8.280 7.519 0.760 RESID 16 (G): N 108.011 108.011 109.749 -1.738 RESID 16 (G): C 172.056 172.056 175.635 -3.579 RESID 16 (G): CA 44.895 44.895 45.026 -0.131 RESID 16 (G): H 7.764 7.764 7.655 0.109 RESID 17 (K): N 117.049 117.049 124.382 -7.333 RESID 17 (K): HA 4.135 4.135 3.984 0.151 RESID 17 (K): C 175.259 175.259 177.350 -2.091 RESID 17 (K): CA 53.914 53.914 59.291 -5.377 RESID 17 (K): CB 35.219 35.219 32.566 2.653 RESID 17 (K): H 7.347 7.347 8.634 -1.287 RESID 18 (H): N 120.426 120.426 116.088 4.338 RESID 18 (H): C 175.419 175.419 174.979 0.440 RESID 18 (H): CA 57.086 57.086 57.700 -0.614 RESID 18 (H): CB 30.492 30.492 30.238 0.254 RESID 19 (I): N 126.193 126.193 117.016 9.177 RESID 19 (I): HA 4.454 4.454 4.430 0.024 RESID 19 (I): C 175.138 175.138 175.163 -0.025 RESID 19 (I): CA 59.189 59.189 59.778 -0.589 RESID 19 (I): CB 41.816 41.816 39.107 2.709 RESID 19 (I): H 8.180 8.180 7.082 1.098 RESID 20 (C): N 127.805 127.805 127.021 0.784 RESID 20 (C): HA 4.915 4.915 4.533 0.382 RESID 20 (C): C 174.996 174.996 176.002 -1.006 RESID 20 (C): CA 57.370 57.370 58.600 -1.230 RESID 20 (C): CB 32.008 32.008 29.404 2.604 RESID 20 (C): H 8.382 8.382 8.856 -0.474 RESID 21 (A): N 135.406 135.406 129.164 6.242 RESID 21 (A): HA 4.162 4.162 4.138 0.025 RESID 21 (A): C 177.885 177.885 177.553 0.332 RESID 21 (A): CA 54.492 54.492 54.164 0.327 RESID 21 (A): CB 19.625 19.625 18.884 0.740 RESID 21 (A): H 8.742 8.742 8.786 -0.044 RESID 22 (I): N 119.063 119.063 116.458 2.605 RESID 22 (I): HA 3.861 3.861 4.162 -0.301 RESID 22 (I): C 176.914 176.914 177.035 -0.121 RESID 22 (I): CA 63.218 63.218 62.323 0.895 RESID 22 (I): CB 37.371 37.371 39.397 -2.026 RESID 22 (I): H 8.150 8.150 7.468 0.682 RESID 23 (C): N 114.362 114.362 117.110 -2.748 RESID 23 (C): C 176.216 176.216 175.736 0.480 RESID 23 (C): CA 57.878 57.878 58.909 -1.031 RESID 23 (C): CB 30.456 30.456 26.400 4.056 RESID 23 (C): H 7.238 7.238 8.299 -1.061 RESID 24 (G): N 111.898 111.898 106.465 5.433 RESID 24 (G): C 173.367 173.367 174.067 -0.700 RESID 24 (G): CA 46.222 46.222 46.550 -0.328 RESID 24 (G): H 7.566 7.566 8.555 -0.989 RESID 25 (N): N 117.684 117.684 115.445 2.239 RESID 25 (N): HA 4.763 4.763 5.085 -0.322 RESID 25 (N): C 174.631 174.631 174.396 0.235 RESID 25 (N): CA 51.901 51.901 53.211 -1.310 RESID 25 (N): CB 40.666 40.666 39.992 0.674 RESID 25 (N): H 7.781 7.781 8.546 -0.765 RESID 26 (N): N 118.294 118.294 117.708 0.586 RESID 26 (N): HA 4.570 4.570 4.926 -0.356 RESID 26 (N): C 175.502 175.502 175.135 0.367 RESID 26 (N): CA 53.980 53.980 53.692 0.288 RESID 26 (N): CB 38.066 38.066 38.393 -0.327 RESID 26 (N): H 8.562 8.562 8.493 0.069 RESID 27 (A): N 126.538 126.538 122.613 3.925 RESID 27 (A): C 177.920 177.920 175.832 2.088 RESID 27 (A): CA 53.567 53.567 52.106 1.461 RESID 27 (A): CB 18.852 18.852 17.120 1.732 RESID 27 (A): H 8.217 8.217 8.381 -0.164 RESID 28 (E): N 112.911 112.911 119.265 -6.354 RESID 28 (E): HA 4.099 4.099 4.423 -0.324 RESID 28 (E): C 177.423 177.423 176.153 1.270 RESID 28 (E): CA 57.783 57.783 57.000 0.783 RESID 28 (E): CB 30.926 30.926 31.841 -0.915 RESID 28 (E): H 8.608 8.608 8.047 0.561 RESID 29 (D): N 116.209 116.209 118.259 -2.050 RESID 29 (D): HA 4.434 4.434 4.613 -0.179 RESID 29 (D): C 174.486 174.486 175.546 -1.060 RESID 29 (D): CA 55.349 55.349 54.654 0.695 RESID 29 (D): CB 42.596 42.596 42.518 0.078 RESID 29 (D): H 7.272 7.272 7.977 -0.705 RESID 30 (Y): N 116.344 116.344 121.787 -5.443 RESID 30 (Y): CA 57.018 57.018 58.589 -1.571 RESID 30 (Y): CB 43.459 43.459 39.216 4.243 RESID 30 (Y): H 7.281 7.281 8.208 -0.927 RESID 31 (K): C 177.018 177.018 176.034 0.984 RESID 32 (H): N 116.170 116.170 117.934 -1.764 RESID 32 (H): HA 3.802 3.802 4.523 -0.721 RESID 32 (H): C 173.979 173.979 176.759 -2.780 RESID 32 (H): CA 55.136 55.136 59.562 -4.426 RESID 32 (H): CB 33.128 33.128 30.830 2.298 RESID 32 (H): H 7.691 7.691 8.613 -0.922 RESID 33 (T): N 108.605 108.605 107.425 1.180 RESID 33 (T): HA 4.424 4.424 4.422 0.002 RESID 33 (T): C 175.107 175.107 175.374 -0.267 RESID 33 (T): CA 60.218 60.218 62.966 -2.748 RESID 33 (T): CB 69.476 69.476 69.274 0.202 RESID 33 (T): H 8.051 8.051 8.333 -0.282 RESID 34 (D): N 121.404 121.404 120.839 0.565 RESID 34 (D): HA 4.590 4.590 4.495 0.095 RESID 34 (D): C 175.334 175.334 177.083 -1.749 RESID 34 (D): CA 53.564 53.564 56.498 -2.934 RESID 34 (D): CB 40.420 40.420 40.584 -0.164 RESID 34 (D): H 7.973 7.973 8.187 -0.214 RESID 35 (M): N 119.898 119.898 117.018 2.880 RESID 35 (M): HA 4.398 4.398 4.250 0.148 RESID 35 (M): C 174.846 174.846 176.723 -1.877 RESID 35 (M): CA 55.631 55.631 57.739 -2.108 RESID 35 (M): CB 33.382 33.382 33.399 -0.017 RESID 35 (M): H 7.585 7.585 7.578 0.007 RESID 36 (D): N 123.631 123.631 116.209 7.422 RESID 36 (D): HA 4.486 4.486 4.791 -0.305 RESID 36 (D): C 176.456 176.456 174.378 2.078 RESID 36 (D): CA 54.279 54.279 53.621 0.658 RESID 36 (D): CB 41.156 41.156 42.887 -1.731 RESID 36 (D): H 8.360 8.360 7.766 0.594 RESID 37 (L): N 123.812 123.812 123.599 0.213 RESID 37 (L): HA 4.303 4.303 4.473 -0.170 RESID 37 (L): C 177.554 177.554 176.980 0.574 RESID 37 (L): CA 55.317 55.317 55.158 0.159 RESID 37 (L): CB 41.945 41.945 42.745 -0.800 RESID 37 (L): H 8.224 8.224 8.320 -0.096 RESID 38 (T): N 113.723 113.723 115.229 -1.506 RESID 38 (T): HA 4.153 4.153 4.381 -0.228 RESID 38 (T): C 174.786 174.786 174.356 0.430 RESID 38 (T): CA 62.673 62.673 62.696 -0.023 RESID 38 (T): CB 69.792 69.792 69.165 0.627 RESID 38 (T): H 8.321 8.321 8.126 0.195 RESID 39 (Y): N 121.098 121.098 128.802 -7.704 RESID 39 (Y): C 175.992 175.992 175.608 0.384 RESID 39 (Y): CA 58.083 58.083 60.615 -2.533 RESID 39 (Y): CB 38.309 38.309 38.526 -0.217 RESID 39 (Y): H 7.920 7.920 8.884 -0.964 RESID 40 (T): N 113.380 113.380 116.495 -3.115 RESID 40 (T): C 174.356 174.356 173.932 0.424 RESID 40 (T): CA 61.801 61.801 63.499 -1.698 RESID 40 (T): CB 69.965 69.965 69.242 0.723 RESID 40 (T): H 7.885 7.885 7.914 -0.029 RESID 41 (D): N 121.537 121.537 124.040 -2.503 RESID 41 (D): HA 4.468 4.468 4.672 -0.204 RESID 41 (D): C 176.338 176.338 176.305 0.033 RESID 41 (D): CA 54.674 54.674 53.750 0.924 RESID 41 (D): CB 40.996 40.996 41.908 -0.913 RESID 41 (D): H 8.184 8.184 8.412 -0.228 RESID 42 (R): N 119.745 119.745 120.051 -0.306 RESID 42 (R): HA 4.171 4.171 4.069 0.102 RESID 42 (R): C 175.906 175.906 176.424 -0.518 RESID 42 (R): CA 56.644 56.644 56.922 -0.278 RESID 42 (R): CB 30.788 30.788 30.352 0.436 RESID 42 (R): H 7.997 7.997 7.928 0.069 RESID 43 (D): N 119.314 119.314 118.959 0.355 RESID 43 (D): HA 4.503 4.503 4.421 0.082 RESID 43 (D): C 175.599 175.599 176.075 -0.476 RESID 43 (D): CA 54.368 54.368 54.082 0.286 RESID 43 (D): CB 41.071 41.071 41.366 -0.295 RESID 43 (D): H 8.181 8.181 7.737 0.444 RESID 44 (Y): N 120.178 120.178 122.227 -2.049 RESID 44 (Y): HA 4.324 4.324 4.448 -0.124 RESID 44 (Y): C 175.321 175.321 177.674 -2.353 RESID 44 (Y): CA 58.553 58.553 58.691 -0.138 RESID 44 (Y): CB 38.614 38.614 38.910 -0.296 RESID 44 (Y): H 7.806 7.806 8.712 -0.906 RESID 45 (K): N 123.353 123.353 122.000 1.353 RESID 45 (K): CA 55.745 55.745 58.099 -2.354 RESID 45 (K): CB 33.789 33.789 32.862 0.927 RESID 45 (K): H 7.731 7.731 8.531 -0.800 RESID 47 (C): N 125.060 125.060 122.651 2.409 RESID 47 (C): H 8.811 8.811 8.658 0.153 RESID 48 (E): C 178.473 178.473 174.917 3.556 RESID 49 (S): N 120.359 120.359 115.802 4.557 RESID 49 (S): C 172.276 172.276 172.805 -0.529 RESID 49 (S): CA 61.125 61.125 57.790 3.335 RESID 49 (S): CB 63.224 63.224 65.196 -1.972 RESID 49 (S): H 8.737 8.737 8.573 0.164 RESID 50 (Y): N 110.556 110.556 119.710 -9.154 RESID 50 (Y): C 175.624 175.624 174.723 0.901 RESID 50 (Y): CA 59.205 59.205 58.871 0.334 RESID 50 (Y): CB 38.197 38.197 41.134 -2.937 RESID 50 (Y): H 6.326 6.326 8.928 -2.602 RESID 51 (H): N 119.871 119.871 118.892 0.979 RESID 51 (H): HA 3.757 3.757 4.871 -1.114 RESID 51 (H): C 176.588 176.588 174.002 2.586 RESID 51 (H): CA 59.323 59.323 55.900 3.423 RESID 51 (H): CB 27.514 27.514 31.364 -3.850 RESID 51 (H): H 5.890 5.890 7.889 -1.999 RESID 52 (K): N 122.505 122.505 126.279 -3.774 RESID 52 (K): C 178.958 178.958 176.352 2.606 RESID 52 (K): CA 58.922 58.922 56.717 2.205 RESID 52 (K): CB 31.291 31.291 30.557 0.734 RESID 52 (K): H 7.660 7.660 8.710 -1.050 RESID 53 (C): N 117.268 117.268 119.689 -2.421 RESID 53 (C): C 179.241 179.241 175.657 3.584 RESID 53 (C): CA 64.802 64.802 61.572 3.230 RESID 53 (C): CB 30.906 30.906 28.360 2.546 RESID 53 (C): H 8.256 8.256 8.409 -0.153 RESID 54 (S): N 111.716 111.716 115.936 -4.220 RESID 54 (S): HA 3.839 3.839 4.611 -0.772 RESID 54 (S): C 175.922 175.922 173.763 2.159 RESID 54 (S): CA 60.263 60.263 57.906 2.357 RESID 54 (S): CB 64.120 64.120 62.911 1.209 RESID 54 (S): H 7.671 7.671 8.382 -0.711 RESID 55 (D): N 119.056 119.056 124.865 -5.809 RESID 55 (D): HA 4.295 4.295 4.339 -0.044 RESID 55 (D): C 178.101 178.101 177.712 0.389 RESID 55 (D): CA 57.387 57.387 56.745 0.642 RESID 55 (D): CB 40.315 40.315 40.672 -0.357 RESID 55 (D): H 7.438 7.438 8.404 -0.966 RESID 56 (L): N 118.324 118.324 118.402 -0.078 RESID 56 (L): HA 4.168 4.168 4.210 -0.042 RESID 56 (L): C 176.250 176.250 177.380 -1.130 RESID 56 (L): CA 55.333 55.333 55.951 -0.618 RESID 56 (L): CB 43.173 43.173 42.072 1.101 RESID 56 (L): H 7.565 7.565 7.641 -0.076 RESID 57 (C): N 124.095 124.095 118.505 5.590 RESID 57 (C): HA 4.255 4.255 4.647 -0.392 RESID 57 (C): C 177.371 177.371 175.315 2.056 RESID 57 (C): CA 59.255 59.255 58.072 1.183 RESID 57 (C): CB 30.128 30.128 27.137 2.991 RESID 57 (C): H 7.265 7.265 7.738 -0.473 RESID 58 (Q): N 131.839 131.839 127.935 3.904 RESID 58 (Q): HA 3.923 3.923 4.004 -0.081 RESID 58 (Q): C 178.435 178.435 177.181 1.254 RESID 58 (Q): CA 59.288 59.288 58.314 0.974 RESID 58 (Q): CB 28.195 28.195 28.267 -0.072 RESID 58 (Q): H 9.451 9.451 8.905 0.546 RESID 59 (Y): N 124.026 124.026 119.184 4.842 RESID 59 (Y): HA 4.429 4.429 4.487 -0.058 RESID 59 (Y): C 178.722 178.722 177.305 1.417 RESID 59 (Y): CA 60.295 60.295 60.964 -0.669 RESID 59 (Y): CB 38.591 38.591 38.104 0.487 RESID 59 (Y): H 8.699 8.699 7.946 0.753 RESID 60 (C): N 122.268 122.268 117.709 4.559 RESID 60 (C): HA 4.317 4.317 4.598 -0.281 RESID 60 (C): C 176.011 176.011 176.902 -0.891 RESID 60 (C): CA 64.499 64.499 61.398 3.101 RESID 60 (C): CB 30.203 30.203 25.742 4.461 RESID 60 (C): H 8.432 8.432 8.094 0.338 RESID 61 (R): N 116.449 116.449 119.238 -2.789 RESID 61 (R): HA 3.895 3.895 4.341 -0.446 RESID 61 (R): C 176.965 176.965 178.220 -1.255 RESID 61 (R): CA 58.336 58.336 59.813 -1.477 RESID 61 (R): CB 29.771 29.771 30.409 -0.638 RESID 61 (R): H 7.265 7.265 7.532 -0.267 RESID 62 (Y): N 117.341 117.341 117.394 -0.053 RESID 62 (Y): HA 4.469 4.469 4.691 -0.222 RESID 62 (Y): C 175.562 175.562 176.120 -0.558 RESID 62 (Y): CA 58.566 58.566 58.833 -0.267 RESID 62 (Y): CB 39.182 39.182 41.322 -2.139 RESID 62 (Y): H 7.259 7.259 7.679 -0.420 RESID 63 (Q): N 121.663 121.663 119.949 1.714 RESID 63 (Q): HA 4.210 4.210 4.628 -0.418 RESID 63 (Q): C 173.076 173.076 175.051 -1.975 RESID 63 (Q): CA 54.492 54.492 54.521 -0.029 RESID 63 (Q): CB 29.401 29.401 30.181 -0.780 RESID 63 (Q): H 7.856 7.856 8.219 -0.363 RESID 64 (K): N 127.668 127.668 125.712 1.956 RESID 64 (K): HA 4.301 4.301 4.227 0.074 RESID 64 (K): C 177.301 177.301 175.945 1.356 RESID 64 (K): CA 58.182 58.182 56.899 1.283 RESID 64 (K): CB 32.514 32.514 32.486 0.028 RESID 64 (K): H 8.204 8.204 8.768 -0.564 RESID 65 (D): N 131.040 131.040 124.643 6.397 RESID 65 (D): C 174.529 174.529 177.184 -2.655 RESID 65 (D): CA 53.232 53.232 53.721 -0.489 RESID 65 (D): CB 41.222 41.222 41.767 -0.545 RESID 65 (D): H 8.677 8.677 8.641 0.036 RESID 66 (L): N 125.688 125.688 120.914 4.774 RESID 66 (L): HA 4.088 4.088 4.002 0.086 RESID 66 (L): C 178.676 178.676 177.931 0.745 RESID 66 (L): CA 57.836 57.836 56.471 1.365 RESID 66 (L): CB 43.196 43.196 41.510 1.686 RESID 66 (L): H 8.733 8.733 8.042 0.691 RESID 67 (A): N 119.916 119.916 121.282 -1.366 RESID 67 (A): C 180.513 180.513 178.692 1.821 RESID 67 (A): CA 55.151 55.151 54.269 0.882 RESID 67 (A): CB 18.118 18.118 18.283 -0.165 RESID 67 (A): H 8.076 8.076 7.704 0.372 RESID 68 (I): N 119.735 119.735 116.445 3.290 RESID 68 (I): HA 3.659 3.659 3.718 -0.059 RESID 68 (I): C 177.647 177.647 176.101 1.546 RESID 68 (I): CA 63.267 63.267 63.063 0.204 RESID 68 (I): CB 37.338 37.338 37.523 -0.185 RESID 68 (I): H 7.342 7.342 7.237 0.105 RESID 69 (H): N 119.542 119.542 119.838 -0.296 RESID 69 (H): HA 4.303 4.303 4.273 0.030 RESID 69 (H): CA 59.224 59.224 56.173 3.051 RESID 69 (H): CB 28.569 28.569 30.281 -1.712 RESID 69 (H): H 6.608 6.608 7.944 -1.336 RESID 84 (G): C 174.391 174.391 174.870 -0.479 RESID 84 (G): CA 45.472 45.472 45.453 0.019 RESID 85 (T): N 112.734 112.734 117.400 -4.666 RESID 85 (T): C 175.056 175.056 175.241 -0.185 RESID 85 (T): CA 61.980 61.980 64.165 -2.185 RESID 85 (T): CB 69.868 69.868 69.350 0.518 RESID 85 (T): H 8.012 8.012 7.520 0.492 RESID 86 (G): N 111.173 111.173 113.685 -2.512 RESID 86 (G): C 172.909 172.909 173.560 -0.651 RESID 86 (G): CA 45.268 45.268 44.561 0.707 RESID 86 (G): H 8.276 8.276 8.047 0.229 N HA C CA CB H RESID 5 (V): 2.165 -0.085 ----- 0.139 -0.370 0.100 RESID 6 (P): ----- -0.017 -0.834 -0.804 -0.077 ----- RESID 7 (Y): 2.284 -0.079 ----- -1.303 0.064 -0.082 RESID 8 (P): ----- -0.143 0.259 -0.288 -0.303 ----- RESID 9 (D): 2.466 -0.056 ----- -1.710 0.613 -0.180 RESID 10 (P): ----- -0.195 -0.183 -0.119 0.203 ----- RESID 11 (L): 2.575 -0.007 0.294 -0.758 -0.368 0.703 RESID 12 (E): 7.397 0.158 ----- -2.306 2.400 -0.073 RESID 13 (P): ----- -0.059 -0.881 -2.055 0.048 ----- RESID 14 (R): 4.455 -0.020 ----- -1.806 0.959 -0.104 RESID 15 (G): 4.822 ----- -0.713 -0.012 ----- 0.760 RESID 16 (G): -1.738 ----- -3.579 -0.131 ----- 0.109 RESID 17 (K): -7.333 0.151 -2.091 -5.377 2.653 -1.287 RESID 18 (H): 4.338 ----- 0.440 -0.614 0.254 ----- RESID 19 (I): 9.177 0.024 -0.025 -0.589 2.709 1.098 RESID 20 (C): 0.784 0.382 -1.006 -1.230 2.604 -0.474 RESID 21 (A): 6.242 0.025 0.332 0.327 0.740 -0.044 RESID 22 (I): 2.605 -0.301 -0.121 0.895 -2.026 0.682 RESID 23 (C): -2.748 ----- 0.480 -1.031 4.056 -1.061 RESID 24 (G): 5.433 ----- -0.700 -0.328 ----- -0.989 RESID 25 (N): 2.239 -0.322 0.235 -1.310 0.674 -0.765 RESID 26 (N): 0.586 -0.356 0.367 0.288 -0.327 0.069 RESID 27 (A): 3.925 ----- 2.088 1.461 1.732 -0.164 RESID 28 (E): -6.354 -0.324 1.270 0.783 -0.915 0.561 RESID 29 (D): -2.050 -0.179 -1.060 0.695 0.078 -0.705 RESID 30 (Y): -5.443 ----- ----- -1.571 4.243 -0.927 RESID 31 (K): ----- ----- 0.984 ----- ----- ----- RESID 32 (H): -1.764 -0.721 -2.780 -4.426 2.298 -0.922 RESID 33 (T): 1.180 0.002 -0.267 -2.748 0.202 -0.282 RESID 34 (D): 0.565 0.095 -1.749 -2.934 -0.164 -0.214 RESID 35 (M): 2.880 0.148 -1.877 -2.108 -0.017 0.007 RESID 36 (D): 7.422 -0.305 2.078 0.658 -1.731 0.594 RESID 37 (L): 0.213 -0.170 0.574 0.159 -0.800 -0.096 RESID 38 (T): -1.506 -0.228 0.430 -0.023 0.627 0.195 RESID 39 (Y): -7.704 ----- 0.384 -2.533 -0.217 -0.964 RESID 40 (T): -3.115 ----- 0.424 -1.698 0.723 -0.029 RESID 41 (D): -2.503 -0.204 0.033 0.924 -0.913 -0.228 RESID 42 (R): -0.306 0.102 -0.518 -0.278 0.436 0.069 RESID 43 (D): 0.355 0.082 -0.476 0.286 -0.295 0.444 RESID 44 (Y): -2.049 -0.124 -2.353 -0.138 -0.296 -0.906 RESID 45 (K): 1.353 ----- ----- -2.354 0.927 -0.800 RESID 47 (C): 2.409 ----- ----- ----- ----- 0.153 RESID 48 (E): ----- ----- 3.556 ----- ----- ----- RESID 49 (S): 4.557 ----- -0.529 3.335 -1.972 0.164 RESID 50 (Y): -9.154 ----- 0.901 0.334 -2.937 -2.602 RESID 51 (H): 0.979 -1.114 2.586 3.423 -3.850 -1.999 RESID 52 (K): -3.774 ----- 2.606 2.205 0.734 -1.050 RESID 53 (C): -2.421 ----- 3.584 3.230 2.546 -0.153 RESID 54 (S): -4.220 -0.772 2.159 2.357 1.209 -0.711 RESID 55 (D): -5.809 -0.044 0.389 0.642 -0.357 -0.966 RESID 56 (L): -0.078 -0.042 -1.130 -0.618 1.101 -0.076 RESID 57 (C): 5.590 -0.392 2.056 1.183 2.991 -0.473 RESID 58 (Q): 3.904 -0.081 1.254 0.974 -0.072 0.546 RESID 59 (Y): 4.842 -0.058 1.417 -0.669 0.487 0.753 RESID 60 (C): 4.559 -0.281 -0.891 3.101 4.461 0.338 RESID 61 (R): -2.789 -0.446 -1.255 -1.477 -0.638 -0.267 RESID 62 (Y): -0.053 -0.222 -0.558 -0.267 -2.139 -0.420 RESID 63 (Q): 1.714 -0.418 -1.975 -0.029 -0.780 -0.363 RESID 64 (K): 1.956 0.074 1.356 1.283 0.028 -0.564 RESID 65 (D): 6.397 ----- -2.655 -0.489 -0.545 0.036 RESID 66 (L): 4.774 0.086 0.745 1.365 1.686 0.691 RESID 67 (A): -1.366 ----- 1.821 0.882 -0.165 0.372 RESID 68 (I): 3.290 -0.059 1.546 0.204 -0.185 0.105 RESID 69 (H): -0.296 0.030 ----- 3.051 -1.712 -1.336 RESID 84 (G): ----- ----- -0.479 0.019 ----- ----- RESID 85 (T): -4.666 ----- -0.185 -2.185 0.518 0.492 RESID 86 (G): -2.512 ----- -0.651 0.707 ----- 0.229 DATA CS_STAT_INFO N RMS: 4.090 ppm Count: 60 Average Difference: -0.645 +/- 4.073 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 56 Average Difference: 0.115 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.494 ppm Count: 59 Average Difference: -0.086 +/- 1.504 ppm DATA CS_STAT_INFO CA RMS: 1.730 ppm Count: 65 Average Difference: 0.211 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 1.648 ppm Count: 60 Average Difference: -0.336 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.726 ppm Count: 59 Average Difference: 0.220 +/- 0.698 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.733 -0.342 RESID 4 (P): C 176.097 176.097 175.777 0.320 RESID 4 (P): CA 62.965 62.965 63.078 -0.113 RESID 4 (P): CB 31.902 31.902 32.546 -0.644 RESID 5 (V): N 121.993 121.993 119.066 2.927 RESID 5 (V): HA 4.341 4.341 4.453 -0.112 RESID 5 (V): CA 59.763 59.763 58.610 1.153 RESID 5 (V): CB 32.567 32.567 32.675 -0.108 RESID 5 (V): H 8.149 8.149 7.944 0.205 RESID 6 (P): HA 4.256 4.256 4.095 0.161 RESID 6 (P): C 176.167 176.167 176.293 -0.126 RESID 6 (P): CA 63.138 63.138 63.965 -0.827 RESID 6 (P): CB 31.877 31.877 31.627 0.250 RESID 7 (Y): N 121.107 121.107 116.786 4.321 RESID 7 (Y): HA 4.443 4.443 4.706 -0.263 RESID 7 (Y): CA 55.602 55.602 54.510 1.092 RESID 7 (Y): CB 38.212 38.212 36.636 1.576 RESID 7 (Y): H 7.945 7.945 6.771 1.174 RESID 8 (P): HA 4.288 4.288 4.394 -0.106 RESID 8 (P): C 176.122 176.122 175.638 0.484 RESID 8 (P): CA 62.983 62.983 62.979 0.004 RESID 8 (P): CB 31.913 31.913 32.481 -0.568 RESID 9 (D): N 122.332 122.332 118.005 4.327 RESID 9 (D): HA 4.466 4.466 4.908 -0.442 RESID 9 (D): CA 52.317 52.317 52.888 -0.571 RESID 9 (D): CB 41.371 41.371 41.506 -0.135 RESID 9 (D): H 8.204 8.204 8.367 -0.163 RESID 10 (P): HA 4.309 4.309 4.552 -0.243 RESID 10 (P): C 177.003 177.003 177.152 -0.149 RESID 10 (P): CA 63.635 63.635 63.629 0.006 RESID 10 (P): CB 32.207 32.207 31.762 0.445 RESID 11 (L): N 120.566 120.566 118.655 1.911 RESID 11 (L): HA 4.221 4.221 4.112 0.109 RESID 11 (L): C 177.277 177.277 178.287 -1.010 RESID 11 (L): CA 54.938 54.938 56.463 -1.525 RESID 11 (L): CB 41.908 41.908 41.875 0.033 RESID 11 (L): H 8.295 8.295 7.689 0.606 RESID 12 (E): N 122.415 122.415 118.580 3.835 RESID 12 (E): HA 4.384 4.384 4.207 0.177 RESID 12 (E): CA 54.384 54.384 57.663 -3.279 RESID 12 (E): CB 29.988 29.988 28.454 1.534 RESID 12 (E): H 7.857 7.857 8.236 -0.379 RESID 13 (P): HA 4.249 4.249 4.385 -0.136 RESID 13 (P): C 177.132 177.132 176.324 0.808 RESID 13 (P): CA 63.458 63.458 63.408 0.050 RESID 13 (P): CB 31.862 31.862 32.118 -0.256 RESID 14 (R): N 121.214 121.214 122.579 -1.365 RESID 14 (R): HA 4.159 4.159 4.386 -0.227 RESID 14 (R): CA 56.162 56.162 56.138 0.024 RESID 14 (R): CB 30.632 30.632 30.763 -0.131 RESID 14 (R): H 8.337 8.337 8.285 0.052 RESID 15 (G): N 109.686 109.686 108.963 0.723 RESID 15 (G): C 174.130 174.130 174.685 -0.555 RESID 15 (G): CA 45.312 45.312 44.616 0.696 RESID 15 (G): H 8.280 8.280 8.433 -0.153 RESID 16 (G): N 108.011 108.011 108.702 -0.691 RESID 16 (G): C 172.056 172.056 174.604 -2.548 RESID 16 (G): CA 44.895 44.895 44.491 0.404 RESID 16 (G): H 7.764 7.764 8.388 -0.624 RESID 17 (K): N 117.049 117.049 122.513 -5.464 RESID 17 (K): HA 4.135 4.135 4.090 0.045 RESID 17 (K): C 175.259 175.259 177.247 -1.988 RESID 17 (K): CA 53.914 53.914 58.856 -4.942 RESID 17 (K): CB 35.219 35.219 32.810 2.409 RESID 17 (K): H 7.347 7.347 8.726 -1.379 RESID 18 (H): N 120.426 120.426 117.958 2.468 RESID 18 (H): C 175.419 175.419 174.886 0.533 RESID 18 (H): CA 57.086 57.086 58.281 -1.195 RESID 18 (H): CB 30.492 30.492 30.539 -0.047 RESID 19 (I): N 126.193 126.193 116.153 10.040 RESID 19 (I): HA 4.454 4.454 4.461 -0.007 RESID 19 (I): C 175.138 175.138 174.809 0.329 RESID 19 (I): CA 59.189 59.189 59.918 -0.729 RESID 19 (I): CB 41.816 41.816 39.035 2.781 RESID 19 (I): H 8.180 8.180 7.803 0.377 RESID 20 (C): N 127.805 127.805 127.102 0.703 RESID 20 (C): HA 4.915 4.915 4.627 0.288 RESID 20 (C): C 174.996 174.996 176.576 -1.580 RESID 20 (C): CA 57.370 57.370 58.334 -0.964 RESID 20 (C): CB 32.008 32.008 29.540 2.468 RESID 20 (C): H 8.382 8.382 8.698 -0.316 RESID 21 (A): N 135.406 135.406 129.951 5.455 RESID 21 (A): HA 4.162 4.162 4.267 -0.105 RESID 21 (A): C 177.885 177.885 177.501 0.384 RESID 21 (A): CA 54.492 54.492 54.462 0.030 RESID 21 (A): CB 19.625 19.625 18.781 0.844 RESID 21 (A): H 8.742 8.742 8.803 -0.061 RESID 22 (I): N 119.063 119.063 117.629 1.434 RESID 22 (I): HA 3.861 3.861 4.111 -0.250 RESID 22 (I): C 176.914 176.914 177.277 -0.363 RESID 22 (I): CA 63.218 63.218 62.551 0.667 RESID 22 (I): CB 37.371 37.371 39.162 -1.791 RESID 22 (I): H 8.150 8.150 7.793 0.357 RESID 23 (C): N 114.362 114.362 119.875 -5.513 RESID 23 (C): C 176.216 176.216 176.345 -0.129 RESID 23 (C): CA 57.878 57.878 60.568 -2.690 RESID 23 (C): CB 30.456 30.456 27.087 3.369 RESID 23 (C): H 7.238 7.238 8.328 -1.090 RESID 24 (G): N 111.898 111.898 107.651 4.247 RESID 24 (G): C 173.367 173.367 174.196 -0.829 RESID 24 (G): CA 46.222 46.222 46.372 -0.150 RESID 24 (G): H 7.566 7.566 8.622 -1.056 RESID 25 (N): N 117.684 117.684 116.043 1.641 RESID 25 (N): HA 4.763 4.763 4.978 -0.215 RESID 25 (N): C 174.631 174.631 174.942 -0.311 RESID 25 (N): CA 51.901 51.901 52.800 -0.899 RESID 25 (N): CB 40.666 40.666 40.121 0.545 RESID 25 (N): H 7.781 7.781 8.493 -0.712 RESID 26 (N): N 118.294 118.294 118.553 -0.259 RESID 26 (N): HA 4.570 4.570 4.642 -0.072 RESID 26 (N): C 175.502 175.502 176.665 -1.163 RESID 26 (N): CA 53.980 53.980 55.343 -1.363 RESID 26 (N): CB 38.066 38.066 38.841 -0.775 RESID 26 (N): H 8.562 8.562 8.478 0.084 RESID 27 (A): N 126.538 126.538 121.751 4.787 RESID 27 (A): C 177.920 177.920 178.114 -0.194 RESID 27 (A): CA 53.567 53.567 54.274 -0.707 RESID 27 (A): CB 18.852 18.852 18.359 0.493 RESID 27 (A): H 8.217 8.217 8.225 -0.008 RESID 28 (E): N 112.911 112.911 118.246 -5.335 RESID 28 (E): HA 4.099 4.099 4.088 0.011 RESID 28 (E): C 177.423 177.423 175.984 1.439 RESID 28 (E): CA 57.783 57.783 58.299 -0.516 RESID 28 (E): CB 30.926 30.926 30.145 0.781 RESID 28 (E): H 8.608 8.608 8.563 0.045 RESID 29 (D): N 116.209 116.209 117.654 -1.445 RESID 29 (D): HA 4.434 4.434 4.479 -0.045 RESID 29 (D): C 174.486 174.486 175.777 -1.291 RESID 29 (D): CA 55.349 55.349 53.328 2.021 RESID 29 (D): CB 42.596 42.596 41.484 1.112 RESID 29 (D): H 7.272 7.272 7.681 -0.409 RESID 30 (Y): N 116.344 116.344 119.152 -2.808 RESID 30 (Y): CA 57.018 57.018 59.181 -2.163 RESID 30 (Y): CB 43.459 43.459 39.424 4.035 RESID 30 (Y): H 7.281 7.281 8.146 -0.865 RESID 31 (K): C 177.018 177.018 175.775 1.243 RESID 32 (H): N 116.170 116.170 118.697 -2.527 RESID 32 (H): HA 3.802 3.802 4.689 -0.887 RESID 32 (H): C 173.979 173.979 177.175 -3.196 RESID 32 (H): CA 55.136 55.136 58.504 -3.368 RESID 32 (H): CB 33.128 33.128 30.381 2.747 RESID 32 (H): H 7.691 7.691 8.271 -0.581 RESID 33 (T): N 108.605 108.605 111.713 -3.108 RESID 33 (T): HA 4.424 4.424 4.266 0.158 RESID 33 (T): C 175.107 175.107 175.624 -0.517 RESID 33 (T): CA 60.218 60.218 63.708 -3.490 RESID 33 (T): CB 69.476 69.476 68.846 0.630 RESID 33 (T): H 8.051 8.051 7.899 0.152 RESID 34 (D): N 121.404 121.404 120.092 1.312 RESID 34 (D): HA 4.590 4.590 4.586 0.004 RESID 34 (D): C 175.334 175.334 176.447 -1.113 RESID 34 (D): CA 53.564 53.564 55.468 -1.904 RESID 34 (D): CB 40.420 40.420 40.730 -0.310 RESID 34 (D): H 7.973 7.973 8.514 -0.541 RESID 35 (M): N 119.898 119.898 119.291 0.607 RESID 35 (M): HA 4.398 4.398 4.466 -0.068 RESID 35 (M): C 174.846 174.846 176.065 -1.219 RESID 35 (M): CA 55.631 55.631 54.732 0.899 RESID 35 (M): CB 33.382 33.382 32.992 0.390 RESID 35 (M): H 7.585 7.585 7.314 0.271 RESID 36 (D): N 123.631 123.631 122.839 0.792 RESID 36 (D): HA 4.486 4.486 4.614 -0.128 RESID 36 (D): C 176.456 176.456 175.570 0.886 RESID 36 (D): CA 54.279 54.279 54.375 -0.096 RESID 36 (D): CB 41.156 41.156 38.676 2.480 RESID 36 (D): H 8.360 8.360 8.496 -0.136 RESID 37 (L): N 123.812 123.812 123.504 0.308 RESID 37 (L): HA 4.303 4.303 4.494 -0.191 RESID 37 (L): C 177.554 177.554 178.322 -0.768 RESID 37 (L): CA 55.317 55.317 54.963 0.354 RESID 37 (L): CB 41.945 41.945 42.602 -0.657 RESID 37 (L): H 8.224 8.224 7.777 0.447 RESID 38 (T): N 113.723 113.723 114.733 -1.010 RESID 38 (T): HA 4.153 4.153 3.991 0.162 RESID 38 (T): C 174.786 174.786 174.858 -0.072 RESID 38 (T): CA 62.673 62.673 63.477 -0.804 RESID 38 (T): CB 69.792 69.792 68.996 0.796 RESID 38 (T): H 8.321 8.321 8.315 0.006 RESID 39 (Y): N 121.098 121.098 122.275 -1.177 RESID 39 (Y): C 175.992 175.992 176.849 -0.857 RESID 39 (Y): CA 58.083 58.083 57.852 0.231 RESID 39 (Y): CB 38.309 38.309 39.170 -0.861 RESID 39 (Y): H 7.920 7.920 7.916 0.004 RESID 40 (T): N 113.380 113.380 114.867 -1.487 RESID 40 (T): C 174.356 174.356 174.910 -0.554 RESID 40 (T): CA 61.801 61.801 63.063 -1.262 RESID 40 (T): CB 69.965 69.965 69.245 0.720 RESID 40 (T): H 7.885 7.885 8.351 -0.466 RESID 41 (D): N 121.537 121.537 121.832 -0.295 RESID 41 (D): HA 4.468 4.468 4.693 -0.225 RESID 41 (D): C 176.338 176.338 176.517 -0.179 RESID 41 (D): CA 54.674 54.674 53.494 1.180 RESID 41 (D): CB 40.996 40.996 41.516 -0.520 RESID 41 (D): H 8.184 8.184 8.220 -0.036 RESID 42 (R): N 119.745 119.745 125.552 -5.807 RESID 42 (R): HA 4.171 4.171 4.176 -0.005 RESID 42 (R): C 175.906 175.906 175.751 0.155 RESID 42 (R): CA 56.644 56.644 57.922 -1.278 RESID 42 (R): CB 30.788 30.788 30.753 0.035 RESID 42 (R): H 7.997 7.997 8.732 -0.735 RESID 43 (D): N 119.314 119.314 114.683 4.631 RESID 43 (D): HA 4.503 4.503 4.576 -0.073 RESID 43 (D): C 175.599 175.599 174.347 1.252 RESID 43 (D): CA 54.368 54.368 53.050 1.319 RESID 43 (D): CB 41.071 41.071 41.914 -0.843 RESID 43 (D): H 8.181 8.181 7.744 0.437 RESID 44 (Y): N 120.178 120.178 120.295 -0.117 RESID 44 (Y): HA 4.324 4.324 4.388 -0.064 RESID 44 (Y): C 175.321 175.321 175.891 -0.570 RESID 44 (Y): CA 58.553 58.553 59.167 -0.614 RESID 44 (Y): CB 38.614 38.614 39.228 -0.614 RESID 44 (Y): H 7.806 7.806 8.449 -0.643 RESID 45 (K): N 123.353 123.353 127.114 -3.761 RESID 45 (K): CA 55.745 55.745 56.107 -0.362 RESID 45 (K): CB 33.789 33.789 32.719 1.070 RESID 45 (K): H 7.731 7.731 7.809 -0.078 RESID 47 (C): N 125.060 125.060 120.107 4.953 RESID 47 (C): H 8.811 8.811 8.575 0.236 RESID 48 (E): C 178.473 178.473 176.359 2.114 RESID 49 (S): N 120.359 120.359 119.363 0.996 RESID 49 (S): C 172.276 172.276 173.581 -1.305 RESID 49 (S): CA 61.125 61.125 60.611 0.514 RESID 49 (S): CB 63.224 63.224 63.656 -0.432 RESID 49 (S): H 8.737 8.737 8.228 0.509 RESID 50 (Y): N 110.556 110.556 115.772 -5.216 RESID 50 (Y): C 175.624 175.624 175.221 0.403 RESID 50 (Y): CA 59.205 59.205 57.432 1.773 RESID 50 (Y): CB 38.197 38.197 40.920 -2.723 RESID 50 (Y): H 6.326 6.326 7.438 -1.112 RESID 51 (H): N 119.871 119.871 118.660 1.211 RESID 51 (H): HA 3.757 3.757 4.708 -0.951 RESID 51 (H): C 176.588 176.588 176.267 0.321 RESID 51 (H): CA 59.323 59.323 56.276 3.047 RESID 51 (H): CB 27.514 27.514 30.053 -2.539 RESID 51 (H): H 5.890 5.890 8.852 -2.962 RESID 52 (K): N 122.505 122.505 119.158 3.347 RESID 52 (K): C 178.958 178.958 176.505 2.453 RESID 52 (K): CA 58.922 58.922 58.268 0.654 RESID 52 (K): CB 31.291 31.291 32.663 -1.372 RESID 52 (K): H 7.660 7.660 8.372 -0.712 RESID 53 (C): N 117.268 117.268 116.986 0.282 RESID 53 (C): C 179.241 179.241 175.279 3.962 RESID 53 (C): CA 64.802 64.802 58.490 6.312 RESID 53 (C): CB 30.906 30.906 30.302 0.604 RESID 53 (C): H 8.256 8.256 7.891 0.365 RESID 54 (S): N 111.716 111.716 120.913 -9.197 RESID 54 (S): HA 3.839 3.839 4.318 -0.479 RESID 54 (S): C 175.922 175.922 174.292 1.630 RESID 54 (S): CA 60.263 60.263 60.032 0.231 RESID 54 (S): CB 64.120 64.120 62.935 1.185 RESID 54 (S): H 7.671 7.671 8.695 -1.024 RESID 55 (D): N 119.056 119.056 116.984 2.072 RESID 55 (D): HA 4.295 4.295 4.162 0.133 RESID 55 (D): C 178.101 178.101 176.720 1.381 RESID 55 (D): CA 57.387 57.387 56.275 1.112 RESID 55 (D): CB 40.315 40.315 39.581 0.734 RESID 55 (D): H 7.438 7.438 7.757 -0.319 RESID 56 (L): N 118.324 118.324 118.508 -0.184 RESID 56 (L): HA 4.168 4.168 4.142 0.026 RESID 56 (L): C 176.250 176.250 177.317 -1.067 RESID 56 (L): CA 55.333 55.333 56.511 -1.178 RESID 56 (L): CB 43.173 43.173 42.234 0.939 RESID 56 (L): H 7.565 7.565 7.842 -0.277 RESID 57 (C): N 124.095 124.095 117.072 7.023 RESID 57 (C): HA 4.255 4.255 4.799 -0.544 RESID 57 (C): C 177.371 177.371 175.382 1.989 RESID 57 (C): CA 59.255 59.255 57.475 1.780 RESID 57 (C): CB 30.128 30.128 28.210 1.918 RESID 57 (C): H 7.265 7.265 8.075 -0.810 RESID 58 (Q): N 131.839 131.839 126.899 4.940 RESID 58 (Q): HA 3.923 3.923 4.125 -0.202 RESID 58 (Q): C 178.435 178.435 177.362 1.073 RESID 58 (Q): CA 59.288 59.288 58.119 1.169 RESID 58 (Q): CB 28.195 28.195 28.620 -0.425 RESID 58 (Q): H 9.451 9.451 8.806 0.645 RESID 59 (Y): N 124.026 124.026 121.328 2.698 RESID 59 (Y): HA 4.429 4.429 4.556 -0.127 RESID 59 (Y): C 178.722 178.722 176.787 1.935 RESID 59 (Y): CA 60.295 60.295 61.279 -0.984 RESID 59 (Y): CB 38.591 38.591 38.840 -0.249 RESID 59 (Y): H 8.699 8.699 8.107 0.592 RESID 60 (C): N 122.268 122.268 117.446 4.822 RESID 60 (C): HA 4.317 4.317 4.636 -0.319 RESID 60 (C): C 176.011 176.011 176.904 -0.893 RESID 60 (C): CA 64.499 64.499 60.863 3.636 RESID 60 (C): CB 30.203 30.203 25.788 4.415 RESID 60 (C): H 8.432 8.432 7.984 0.448 RESID 61 (R): N 116.449 116.449 119.236 -2.787 RESID 61 (R): HA 3.895 3.895 3.925 -0.030 RESID 61 (R): C 176.965 176.965 177.206 -0.241 RESID 61 (R): CA 58.336 58.336 59.008 -0.672 RESID 61 (R): CB 29.771 29.771 30.023 -0.252 RESID 61 (R): H 7.265 7.265 7.607 -0.342 RESID 62 (Y): N 117.341 117.341 115.239 2.102 RESID 62 (Y): HA 4.469 4.469 4.431 0.038 RESID 62 (Y): C 175.562 175.562 176.995 -1.433 RESID 62 (Y): CA 58.566 58.566 59.459 -0.893 RESID 62 (Y): CB 39.182 39.182 39.757 -0.575 RESID 62 (Y): H 7.259 7.259 7.453 -0.194 RESID 63 (Q): N 121.663 121.663 117.793 3.870 RESID 63 (Q): HA 4.210 4.210 4.559 -0.349 RESID 63 (Q): C 173.076 173.076 175.035 -1.959 RESID 63 (Q): CA 54.492 54.492 54.831 -0.339 RESID 63 (Q): CB 29.401 29.401 31.556 -2.155 RESID 63 (Q): H 7.856 7.856 7.828 0.028 RESID 64 (K): N 127.668 127.668 125.590 2.078 RESID 64 (K): HA 4.301 4.301 4.099 0.202 RESID 64 (K): C 177.301 177.301 176.089 1.212 RESID 64 (K): CA 58.182 58.182 57.381 0.801 RESID 64 (K): CB 32.514 32.514 32.459 0.055 RESID 64 (K): H 8.204 8.204 8.661 -0.457 RESID 65 (D): N 131.040 131.040 122.923 8.117 RESID 65 (D): C 174.529 174.529 177.021 -2.492 RESID 65 (D): CA 53.232 53.232 54.010 -0.778 RESID 65 (D): CB 41.222 41.222 40.862 0.360 RESID 65 (D): H 8.677 8.677 8.419 0.258 RESID 66 (L): N 125.688 125.688 121.290 4.398 RESID 66 (L): HA 4.088 4.088 4.024 0.064 RESID 66 (L): C 178.676 178.676 177.607 1.069 RESID 66 (L): CA 57.836 57.836 55.584 2.252 RESID 66 (L): CB 43.196 43.196 41.608 1.587 RESID 66 (L): H 8.733 8.733 7.828 0.905 RESID 67 (A): N 119.916 119.916 121.902 -1.986 RESID 67 (A): C 180.513 180.513 178.477 2.036 RESID 67 (A): CA 55.151 55.151 54.209 0.942 RESID 67 (A): CB 18.118 18.118 18.270 -0.152 RESID 67 (A): H 8.076 8.076 7.815 0.261 RESID 68 (I): N 119.735 119.735 114.805 4.930 RESID 68 (I): HA 3.659 3.659 3.742 -0.083 RESID 68 (I): C 177.647 177.647 176.063 1.584 RESID 68 (I): CA 63.267 63.267 63.207 0.060 RESID 68 (I): CB 37.338 37.338 37.724 -0.386 RESID 68 (I): H 7.342 7.342 7.038 0.304 RESID 69 (H): N 119.542 119.542 120.694 -1.152 RESID 69 (H): HA 4.303 4.303 4.303 -0.000 RESID 69 (H): CA 59.224 59.224 55.844 3.380 RESID 69 (H): CB 28.569 28.569 29.917 -1.348 RESID 69 (H): H 6.608 6.608 8.043 -1.435 RESID 84 (G): C 174.391 174.391 174.561 -0.170 RESID 84 (G): CA 45.472 45.472 46.628 -1.156 RESID 85 (T): N 112.734 112.734 114.454 -1.720 RESID 85 (T): C 175.056 175.056 174.937 0.119 RESID 85 (T): CA 61.980 61.980 61.153 0.827 RESID 85 (T): CB 69.868 69.868 69.763 0.105 RESID 85 (T): H 8.012 8.012 7.661 0.351 RESID 86 (G): N 111.173 111.173 109.887 1.286 RESID 86 (G): C 172.909 172.909 173.478 -0.569 RESID 86 (G): CA 45.268 45.268 44.579 0.689 RESID 86 (G): H 8.276 8.276 8.212 0.064 N HA C CA CB H RESID 5 (V): 2.927 -0.112 ----- 1.153 -0.108 0.205 RESID 6 (P): ----- 0.161 -0.126 -0.827 0.250 ----- RESID 7 (Y): 4.321 -0.263 ----- 1.092 1.576 1.174 RESID 8 (P): ----- -0.106 0.484 0.004 -0.568 ----- RESID 9 (D): 4.327 -0.442 ----- -0.571 -0.135 -0.163 RESID 10 (P): ----- -0.243 -0.149 0.006 0.445 ----- RESID 11 (L): 1.911 0.109 -1.010 -1.525 0.033 0.606 RESID 12 (E): 3.835 0.177 ----- -3.279 1.534 -0.379 RESID 13 (P): ----- -0.136 0.808 0.050 -0.256 ----- RESID 14 (R): -1.365 -0.227 ----- 0.024 -0.131 0.052 RESID 15 (G): 0.723 ----- -0.555 0.696 ----- -0.153 RESID 16 (G): -0.691 ----- -2.548 0.404 ----- -0.624 RESID 17 (K): -5.464 0.045 -1.988 -4.942 2.409 -1.379 RESID 18 (H): 2.468 ----- 0.533 -1.195 -0.047 ----- RESID 19 (I): 10.040 -0.007 0.329 -0.729 2.781 0.377 RESID 20 (C): 0.703 0.288 -1.580 -0.964 2.468 -0.316 RESID 21 (A): 5.455 -0.105 0.384 0.030 0.844 -0.061 RESID 22 (I): 1.434 -0.250 -0.363 0.667 -1.791 0.357 RESID 23 (C): -5.513 ----- -0.129 -2.690 3.369 -1.090 RESID 24 (G): 4.247 ----- -0.829 -0.150 ----- -1.056 RESID 25 (N): 1.641 -0.215 -0.311 -0.899 0.545 -0.712 RESID 26 (N): -0.259 -0.072 -1.163 -1.363 -0.775 0.084 RESID 27 (A): 4.787 ----- -0.194 -0.707 0.493 -0.008 RESID 28 (E): -5.335 0.011 1.439 -0.516 0.781 0.045 RESID 29 (D): -1.445 -0.045 -1.291 2.021 1.112 -0.409 RESID 30 (Y): -2.808 ----- ----- -2.163 4.035 -0.865 RESID 31 (K): ----- ----- 1.243 ----- ----- ----- RESID 32 (H): -2.527 -0.887 -3.196 -3.368 2.747 -0.581 RESID 33 (T): -3.108 0.158 -0.517 -3.490 0.630 0.152 RESID 34 (D): 1.312 0.004 -1.113 -1.904 -0.310 -0.541 RESID 35 (M): 0.607 -0.068 -1.219 0.899 0.390 0.271 RESID 36 (D): 0.792 -0.128 0.886 -0.096 2.480 -0.136 RESID 37 (L): 0.308 -0.191 -0.768 0.354 -0.657 0.447 RESID 38 (T): -1.010 0.162 -0.072 -0.804 0.796 0.006 RESID 39 (Y): -1.177 ----- -0.857 0.231 -0.861 0.004 RESID 40 (T): -1.487 ----- -0.554 -1.262 0.720 -0.466 RESID 41 (D): -0.295 -0.225 -0.179 1.180 -0.520 -0.036 RESID 42 (R): -5.807 -0.005 0.155 -1.278 0.035 -0.735 RESID 43 (D): 4.631 -0.073 1.252 1.319 -0.843 0.437 RESID 44 (Y): -0.117 -0.064 -0.570 -0.614 -0.614 -0.643 RESID 45 (K): -3.761 ----- ----- -0.362 1.070 -0.078 RESID 47 (C): 4.953 ----- ----- ----- ----- 0.236 RESID 48 (E): ----- ----- 2.114 ----- ----- ----- RESID 49 (S): 0.996 ----- -1.305 0.514 -0.432 0.509 RESID 50 (Y): -5.216 ----- 0.403 1.773 -2.723 -1.112 RESID 51 (H): 1.211 -0.951 0.321 3.047 -2.539 -2.962 RESID 52 (K): 3.347 ----- 2.453 0.654 -1.372 -0.712 RESID 53 (C): 0.282 ----- 3.962 6.312 0.604 0.365 RESID 54 (S): -9.197 -0.479 1.630 0.231 1.185 -1.024 RESID 55 (D): 2.072 0.133 1.381 1.112 0.734 -0.319 RESID 56 (L): -0.184 0.026 -1.067 -1.178 0.939 -0.277 RESID 57 (C): 7.023 -0.544 1.989 1.780 1.918 -0.810 RESID 58 (Q): 4.940 -0.202 1.073 1.169 -0.425 0.645 RESID 59 (Y): 2.698 -0.127 1.935 -0.984 -0.249 0.592 RESID 60 (C): 4.822 -0.319 -0.893 3.636 4.415 0.448 RESID 61 (R): -2.787 -0.030 -0.241 -0.672 -0.252 -0.342 RESID 62 (Y): 2.102 0.038 -1.433 -0.893 -0.575 -0.194 RESID 63 (Q): 3.870 -0.349 -1.959 -0.339 -2.155 0.028 RESID 64 (K): 2.078 0.202 1.212 0.801 0.055 -0.457 RESID 65 (D): 8.117 ----- -2.492 -0.778 0.360 0.258 RESID 66 (L): 4.398 0.064 1.069 2.252 1.587 0.905 RESID 67 (A): -1.986 ----- 2.036 0.942 -0.152 0.261 RESID 68 (I): 4.930 -0.083 1.584 0.060 -0.386 0.304 RESID 69 (H): -1.152 -0.000 ----- 3.380 -1.348 -1.435 RESID 84 (G): ----- ----- -0.170 -1.156 ----- ----- RESID 85 (T): -1.720 ----- 0.119 0.827 0.105 0.351 RESID 86 (G): 1.286 ----- -0.569 0.689 ----- 0.064 DATA CS_STAT_INFO N RMS: 3.767 ppm Count: 60 Average Difference: -0.853 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 56 Average Difference: 0.112 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 59 Average Difference: 0.005 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.741 ppm Count: 65 Average Difference: 0.038 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 1.480 ppm Count: 60 Average Difference: -0.376 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.690 ppm Count: 59 Average Difference: 0.185 +/- 0.671 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.523 -0.132 RESID 4 (P): C 176.097 176.097 175.855 0.242 RESID 4 (P): CA 62.965 62.965 63.033 -0.068 RESID 4 (P): CB 31.902 31.902 31.796 0.106 RESID 5 (V): N 121.993 121.993 119.326 2.667 RESID 5 (V): HA 4.341 4.341 4.521 -0.180 RESID 5 (V): CA 59.763 59.763 58.506 1.257 RESID 5 (V): CB 32.567 32.567 33.071 -0.504 RESID 5 (V): H 8.149 8.149 7.993 0.156 RESID 6 (P): HA 4.256 4.256 4.276 -0.020 RESID 6 (P): C 176.167 176.167 176.726 -0.559 RESID 6 (P): CA 63.138 63.138 64.578 -1.440 RESID 6 (P): CB 31.877 31.877 31.930 -0.053 RESID 7 (Y): N 121.107 121.107 119.334 1.773 RESID 7 (Y): HA 4.443 4.443 4.395 0.048 RESID 7 (Y): CA 55.602 55.602 56.739 -1.137 RESID 7 (Y): CB 38.212 38.212 38.729 -0.517 RESID 7 (Y): H 7.945 7.945 8.027 -0.082 RESID 8 (P): HA 4.288 4.288 4.495 -0.207 RESID 8 (P): C 176.122 176.122 175.705 0.417 RESID 8 (P): CA 62.983 62.983 63.508 -0.525 RESID 8 (P): CB 31.913 31.913 32.339 -0.426 RESID 9 (D): N 122.332 122.332 118.667 3.665 RESID 9 (D): HA 4.466 4.466 4.787 -0.321 RESID 9 (D): CA 52.317 52.317 52.278 0.039 RESID 9 (D): CB 41.371 41.371 41.839 -0.468 RESID 9 (D): H 8.204 8.204 8.128 0.076 RESID 10 (P): HA 4.309 4.309 4.314 -0.005 RESID 10 (P): C 177.003 177.003 177.551 -0.548 RESID 10 (P): CA 63.635 63.635 64.134 -0.499 RESID 10 (P): CB 32.207 32.207 32.121 0.086 RESID 11 (L): N 120.566 120.566 116.670 3.896 RESID 11 (L): HA 4.221 4.221 4.199 0.022 RESID 11 (L): C 177.277 177.277 176.502 0.775 RESID 11 (L): CA 54.938 54.938 55.184 -0.246 RESID 11 (L): CB 41.908 41.908 41.702 0.206 RESID 11 (L): H 8.295 8.295 7.613 0.682 RESID 12 (E): N 122.415 122.415 115.548 6.867 RESID 12 (E): HA 4.384 4.384 4.056 0.328 RESID 12 (E): CA 54.384 54.384 55.630 -1.246 RESID 12 (E): CB 29.988 29.988 27.720 2.268 RESID 12 (E): H 7.857 7.857 7.841 0.016 RESID 13 (P): HA 4.249 4.249 4.368 -0.119 RESID 13 (P): C 177.132 177.132 177.951 -0.819 RESID 13 (P): CA 63.458 63.458 62.822 0.637 RESID 13 (P): CB 31.862 31.862 32.246 -0.384 RESID 14 (R): N 121.214 121.214 122.992 -1.778 RESID 14 (R): HA 4.159 4.159 4.091 0.068 RESID 14 (R): CA 56.162 56.162 57.282 -1.119 RESID 14 (R): CB 30.632 30.632 30.214 0.418 RESID 14 (R): H 8.337 8.337 8.484 -0.147 RESID 15 (G): N 109.686 109.686 106.864 2.822 RESID 15 (G): C 174.130 174.130 174.073 0.057 RESID 15 (G): CA 45.312 45.312 44.765 0.547 RESID 15 (G): H 8.280 8.280 7.858 0.422 RESID 16 (G): N 108.011 108.011 109.252 -1.241 RESID 16 (G): C 172.056 172.056 175.017 -2.961 RESID 16 (G): CA 44.895 44.895 44.273 0.622 RESID 16 (G): H 7.764 7.764 8.308 -0.544 RESID 17 (K): N 117.049 117.049 122.563 -5.514 RESID 17 (K): HA 4.135 4.135 4.105 0.030 RESID 17 (K): C 175.259 175.259 177.686 -2.427 RESID 17 (K): CA 53.914 53.914 58.312 -4.398 RESID 17 (K): CB 35.219 35.219 32.495 2.724 RESID 17 (K): H 7.347 7.347 8.629 -1.282 RESID 18 (H): N 120.426 120.426 116.504 3.922 RESID 18 (H): C 175.419 175.419 174.987 0.432 RESID 18 (H): CA 57.086 57.086 58.111 -1.025 RESID 18 (H): CB 30.492 30.492 30.399 0.093 RESID 19 (I): N 126.193 126.193 116.274 9.919 RESID 19 (I): HA 4.454 4.454 4.409 0.045 RESID 19 (I): C 175.138 175.138 175.173 -0.035 RESID 19 (I): CA 59.189 59.189 59.627 -0.438 RESID 19 (I): CB 41.816 41.816 39.237 2.579 RESID 19 (I): H 8.180 8.180 7.626 0.554 RESID 20 (C): N 127.805 127.805 127.007 0.798 RESID 20 (C): HA 4.915 4.915 4.540 0.375 RESID 20 (C): C 174.996 174.996 175.952 -0.956 RESID 20 (C): CA 57.370 57.370 58.574 -1.204 RESID 20 (C): CB 32.008 32.008 29.577 2.431 RESID 20 (C): H 8.382 8.382 8.820 -0.438 RESID 21 (A): N 135.406 135.406 129.408 5.998 RESID 21 (A): HA 4.162 4.162 4.156 0.006 RESID 21 (A): C 177.885 177.885 177.433 0.452 RESID 21 (A): CA 54.492 54.492 54.294 0.198 RESID 21 (A): CB 19.625 19.625 18.872 0.753 RESID 21 (A): H 8.742 8.742 8.788 -0.046 RESID 22 (I): N 119.063 119.063 116.456 2.607 RESID 22 (I): HA 3.861 3.861 4.169 -0.308 RESID 22 (I): C 176.914 176.914 177.056 -0.142 RESID 22 (I): CA 63.218 63.218 62.427 0.791 RESID 22 (I): CB 37.371 37.371 39.410 -2.039 RESID 22 (I): H 8.150 8.150 7.489 0.661 RESID 23 (C): N 114.362 114.362 118.218 -3.856 RESID 23 (C): C 176.216 176.216 176.038 0.178 RESID 23 (C): CA 57.878 57.878 59.479 -1.601 RESID 23 (C): CB 30.456 30.456 26.376 4.080 RESID 23 (C): H 7.238 7.238 8.307 -1.069 RESID 24 (G): N 111.898 111.898 108.743 3.155 RESID 24 (G): C 173.367 173.367 174.175 -0.808 RESID 24 (G): CA 46.222 46.222 46.897 -0.675 RESID 24 (G): H 7.566 7.566 8.554 -0.988 RESID 25 (N): N 117.684 117.684 114.939 2.745 RESID 25 (N): HA 4.763 4.763 5.031 -0.268 RESID 25 (N): C 174.631 174.631 174.548 0.083 RESID 25 (N): CA 51.901 51.901 52.464 -0.563 RESID 25 (N): CB 40.666 40.666 38.515 2.151 RESID 25 (N): H 7.781 7.781 8.557 -0.776 RESID 26 (N): N 118.294 118.294 118.304 -0.010 RESID 26 (N): HA 4.570 4.570 4.772 -0.202 RESID 26 (N): C 175.502 175.502 175.492 0.010 RESID 26 (N): CA 53.980 53.980 54.187 -0.207 RESID 26 (N): CB 38.066 38.066 38.347 -0.281 RESID 26 (N): H 8.562 8.562 8.593 -0.031 RESID 27 (A): N 126.538 126.538 121.536 5.002 RESID 27 (A): C 177.920 177.920 175.603 2.317 RESID 27 (A): CA 53.567 53.567 52.490 1.077 RESID 27 (A): CB 18.852 18.852 16.903 1.949 RESID 27 (A): H 8.217 8.217 8.352 -0.135 RESID 28 (E): N 112.911 112.911 118.965 -6.054 RESID 28 (E): HA 4.099 4.099 4.330 -0.231 RESID 28 (E): C 177.423 177.423 175.340 2.083 RESID 28 (E): CA 57.783 57.783 57.155 0.628 RESID 28 (E): CB 30.926 30.926 31.530 -0.604 RESID 28 (E): H 8.608 8.608 8.330 0.278 RESID 29 (D): N 116.209 116.209 119.415 -3.206 RESID 29 (D): HA 4.434 4.434 4.533 -0.099 RESID 29 (D): C 174.486 174.486 176.262 -1.776 RESID 29 (D): CA 55.349 55.349 54.166 1.183 RESID 29 (D): CB 42.596 42.596 42.274 0.322 RESID 29 (D): H 7.272 7.272 7.818 -0.546 RESID 30 (Y): N 116.344 116.344 120.827 -4.483 RESID 30 (Y): CA 57.018 57.018 57.807 -0.789 RESID 30 (Y): CB 43.459 43.459 39.941 3.518 RESID 30 (Y): H 7.281 7.281 8.116 -0.835 RESID 31 (K): C 177.018 177.018 175.848 1.170 RESID 32 (H): N 116.170 116.170 118.883 -2.713 RESID 32 (H): HA 3.802 3.802 4.540 -0.738 RESID 32 (H): C 173.979 173.979 177.125 -3.146 RESID 32 (H): CA 55.136 55.136 59.101 -3.965 RESID 32 (H): CB 33.128 33.128 29.945 3.183 RESID 32 (H): H 7.691 7.691 8.581 -0.890 RESID 33 (T): N 108.605 108.605 109.762 -1.157 RESID 33 (T): HA 4.424 4.424 4.402 0.022 RESID 33 (T): C 175.107 175.107 175.317 -0.210 RESID 33 (T): CA 60.218 60.218 63.194 -2.976 RESID 33 (T): CB 69.476 69.476 69.348 0.128 RESID 33 (T): H 8.051 8.051 7.891 0.160 RESID 34 (D): N 121.404 121.404 120.754 0.650 RESID 34 (D): HA 4.590 4.590 4.475 0.115 RESID 34 (D): C 175.334 175.334 177.149 -1.815 RESID 34 (D): CA 53.564 53.564 56.701 -3.137 RESID 34 (D): CB 40.420 40.420 40.529 -0.110 RESID 34 (D): H 7.973 7.973 8.131 -0.158 RESID 35 (M): N 119.898 119.898 117.054 2.844 RESID 35 (M): HA 4.398 4.398 4.282 0.116 RESID 35 (M): C 174.846 174.846 176.298 -1.452 RESID 35 (M): CA 55.631 55.631 57.151 -1.520 RESID 35 (M): CB 33.382 33.382 33.109 0.273 RESID 35 (M): H 7.585 7.585 7.638 -0.053 RESID 36 (D): N 123.631 123.631 114.934 8.697 RESID 36 (D): HA 4.486 4.486 4.815 -0.329 RESID 36 (D): C 176.456 176.456 173.860 2.596 RESID 36 (D): CA 54.279 54.279 52.793 1.486 RESID 36 (D): CB 41.156 41.156 42.537 -1.381 RESID 36 (D): H 8.360 8.360 7.857 0.503 RESID 37 (L): N 123.812 123.812 120.415 3.397 RESID 37 (L): HA 4.303 4.303 4.369 -0.066 RESID 37 (L): C 177.554 177.554 177.143 0.411 RESID 37 (L): CA 55.317 55.317 55.832 -0.515 RESID 37 (L): CB 41.945 41.945 42.137 -0.192 RESID 37 (L): H 8.224 8.224 8.576 -0.352 RESID 38 (T): N 113.723 113.723 114.324 -0.601 RESID 38 (T): HA 4.153 4.153 4.384 -0.231 RESID 38 (T): C 174.786 174.786 173.905 0.881 RESID 38 (T): CA 62.673 62.673 60.093 2.580 RESID 38 (T): CB 69.792 69.792 70.426 -0.634 RESID 38 (T): H 8.321 8.321 7.856 0.465 RESID 39 (Y): N 121.098 121.098 120.508 0.590 RESID 39 (Y): C 175.992 175.992 176.344 -0.352 RESID 39 (Y): CA 58.083 58.083 58.408 -0.325 RESID 39 (Y): CB 38.309 38.309 38.930 -0.621 RESID 39 (Y): H 7.920 7.920 8.512 -0.592 RESID 40 (T): N 113.380 113.380 118.848 -5.468 RESID 40 (T): C 174.356 174.356 174.897 -0.541 RESID 40 (T): CA 61.801 61.801 62.527 -0.726 RESID 40 (T): CB 69.965 69.965 69.577 0.388 RESID 40 (T): H 7.885 7.885 8.221 -0.336 RESID 41 (D): N 121.537 121.537 126.838 -5.301 RESID 41 (D): HA 4.468 4.468 4.614 -0.146 RESID 41 (D): C 176.338 176.338 175.996 0.342 RESID 41 (D): CA 54.674 54.674 53.964 0.710 RESID 41 (D): CB 40.996 40.996 41.015 -0.019 RESID 41 (D): H 8.184 8.184 8.607 -0.423 RESID 42 (R): N 119.745 119.745 124.209 -4.464 RESID 42 (R): HA 4.171 4.171 4.249 -0.078 RESID 42 (R): C 175.906 175.906 175.686 0.220 RESID 42 (R): CA 56.644 56.644 55.611 1.033 RESID 42 (R): CB 30.788 30.788 31.054 -0.266 RESID 42 (R): H 7.997 7.997 7.917 0.080 RESID 43 (D): N 119.314 119.314 121.745 -2.431 RESID 43 (D): HA 4.503 4.503 4.601 -0.098 RESID 43 (D): C 175.599 175.599 176.214 -0.615 RESID 43 (D): CA 54.368 54.368 54.555 -0.187 RESID 43 (D): CB 41.071 41.071 40.405 0.666 RESID 43 (D): H 8.181 8.181 8.447 -0.266 RESID 44 (Y): N 120.178 120.178 123.685 -3.507 RESID 44 (Y): HA 4.324 4.324 4.218 0.106 RESID 44 (Y): C 175.321 175.321 176.283 -0.962 RESID 44 (Y): CA 58.553 58.553 60.175 -1.623 RESID 44 (Y): CB 38.614 38.614 39.025 -0.411 RESID 44 (Y): H 7.806 7.806 8.357 -0.551 RESID 45 (K): N 123.353 123.353 118.366 4.987 RESID 45 (K): CA 55.745 55.745 55.510 0.235 RESID 45 (K): CB 33.789 33.789 34.328 -0.539 RESID 45 (K): H 7.731 7.731 8.023 -0.292 RESID 47 (C): N 125.060 125.060 124.424 0.636 RESID 47 (C): H 8.811 8.811 8.924 -0.113 RESID 48 (E): C 178.473 178.473 174.572 3.901 RESID 49 (S): N 120.359 120.359 115.605 4.754 RESID 49 (S): C 172.276 172.276 173.700 -1.424 RESID 49 (S): CA 61.125 61.125 58.518 2.607 RESID 49 (S): CB 63.224 63.224 63.733 -0.508 RESID 49 (S): H 8.737 8.737 8.420 0.317 RESID 50 (Y): N 110.556 110.556 127.831 -17.275 RESID 50 (Y): C 175.624 175.624 175.192 0.432 RESID 50 (Y): CA 59.205 59.205 60.514 -1.308 RESID 50 (Y): CB 38.197 38.197 38.977 -0.780 RESID 50 (Y): H 6.326 6.326 9.055 -2.729 RESID 51 (H): N 119.871 119.871 110.619 9.252 RESID 51 (H): HA 3.757 3.757 4.415 -0.658 RESID 51 (H): C 176.588 176.588 173.556 3.032 RESID 51 (H): CA 59.323 59.323 56.798 2.525 RESID 51 (H): CB 27.514 27.514 31.769 -4.255 RESID 51 (H): H 5.890 5.890 8.293 -2.403 RESID 52 (K): N 122.505 122.505 120.209 2.296 RESID 52 (K): C 178.958 178.958 176.046 2.912 RESID 52 (K): CA 58.922 58.922 57.165 1.757 RESID 52 (K): CB 31.291 31.291 31.057 0.234 RESID 52 (K): H 7.660 7.660 8.599 -0.939 RESID 53 (C): N 117.268 117.268 117.673 -0.405 RESID 53 (C): C 179.241 179.241 175.780 3.461 RESID 53 (C): CA 64.802 64.802 60.581 4.221 RESID 53 (C): CB 30.906 30.906 28.418 2.488 RESID 53 (C): H 8.256 8.256 8.824 -0.568 RESID 54 (S): N 111.716 111.716 115.790 -4.074 RESID 54 (S): HA 3.839 3.839 4.578 -0.739 RESID 54 (S): C 175.922 175.922 173.687 2.235 RESID 54 (S): CA 60.263 60.263 55.600 4.663 RESID 54 (S): CB 64.120 64.120 62.588 1.532 RESID 54 (S): H 7.671 7.671 8.043 -0.372 RESID 55 (D): N 119.056 119.056 123.785 -4.729 RESID 55 (D): HA 4.295 4.295 4.283 0.012 RESID 55 (D): C 178.101 178.101 177.927 0.174 RESID 55 (D): CA 57.387 57.387 55.996 1.391 RESID 55 (D): CB 40.315 40.315 40.212 0.103 RESID 55 (D): H 7.438 7.438 8.755 -1.317 RESID 56 (L): N 118.324 118.324 118.606 -0.282 RESID 56 (L): HA 4.168 4.168 4.117 0.051 RESID 56 (L): C 176.250 176.250 177.268 -1.018 RESID 56 (L): CA 55.333 55.333 55.974 -0.641 RESID 56 (L): CB 43.173 43.173 41.778 1.395 RESID 56 (L): H 7.565 7.565 7.576 -0.011 RESID 57 (C): N 124.095 124.095 118.672 5.423 RESID 57 (C): HA 4.255 4.255 4.599 -0.344 RESID 57 (C): C 177.371 177.371 175.495 1.876 RESID 57 (C): CA 59.255 59.255 57.806 1.449 RESID 57 (C): CB 30.128 30.128 27.674 2.454 RESID 57 (C): H 7.265 7.265 7.810 -0.545 RESID 58 (Q): N 131.839 131.839 129.287 2.552 RESID 58 (Q): HA 3.923 3.923 4.083 -0.160 RESID 58 (Q): C 178.435 178.435 177.100 1.335 RESID 58 (Q): CA 59.288 59.288 58.539 0.749 RESID 58 (Q): CB 28.195 28.195 28.399 -0.204 RESID 58 (Q): H 9.451 9.451 9.040 0.411 RESID 59 (Y): N 124.026 124.026 120.456 3.570 RESID 59 (Y): HA 4.429 4.429 4.630 -0.201 RESID 59 (Y): C 178.722 178.722 177.089 1.633 RESID 59 (Y): CA 60.295 60.295 61.141 -0.846 RESID 59 (Y): CB 38.591 38.591 38.892 -0.301 RESID 59 (Y): H 8.699 8.699 8.137 0.562 RESID 60 (C): N 122.268 122.268 118.064 4.204 RESID 60 (C): HA 4.317 4.317 4.614 -0.297 RESID 60 (C): C 176.011 176.011 176.790 -0.779 RESID 60 (C): CA 64.499 64.499 61.664 2.835 RESID 60 (C): CB 30.203 30.203 26.080 4.123 RESID 60 (C): H 8.432 8.432 8.011 0.421 RESID 61 (R): N 116.449 116.449 118.723 -2.274 RESID 61 (R): HA 3.895 3.895 3.947 -0.052 RESID 61 (R): C 176.965 176.965 178.254 -1.289 RESID 61 (R): CA 58.336 58.336 59.258 -0.922 RESID 61 (R): CB 29.771 29.771 29.880 -0.109 RESID 61 (R): H 7.265 7.265 7.729 -0.464 RESID 62 (Y): N 117.341 117.341 115.537 1.804 RESID 62 (Y): HA 4.469 4.469 4.476 -0.007 RESID 62 (Y): C 175.562 175.562 177.075 -1.513 RESID 62 (Y): CA 58.566 58.566 59.607 -1.041 RESID 62 (Y): CB 39.182 39.182 39.767 -0.585 RESID 62 (Y): H 7.259 7.259 7.547 -0.288 RESID 63 (Q): N 121.663 121.663 118.037 3.626 RESID 63 (Q): HA 4.210 4.210 4.530 -0.320 RESID 63 (Q): C 173.076 173.076 174.919 -1.843 RESID 63 (Q): CA 54.492 54.492 54.753 -0.261 RESID 63 (Q): CB 29.401 29.401 31.755 -2.354 RESID 63 (Q): H 7.856 7.856 8.230 -0.374 RESID 64 (K): N 127.668 127.668 125.562 2.106 RESID 64 (K): HA 4.301 4.301 4.169 0.132 RESID 64 (K): C 177.301 177.301 176.019 1.282 RESID 64 (K): CA 58.182 58.182 57.104 1.078 RESID 64 (K): CB 32.514 32.514 32.368 0.145 RESID 64 (K): H 8.204 8.204 8.645 -0.441 RESID 65 (D): N 131.040 131.040 123.720 7.320 RESID 65 (D): C 174.529 174.529 177.146 -2.617 RESID 65 (D): CA 53.232 53.232 54.082 -0.850 RESID 65 (D): CB 41.222 41.222 41.072 0.150 RESID 65 (D): H 8.677 8.677 8.559 0.118 RESID 66 (L): N 125.688 125.688 121.127 4.561 RESID 66 (L): HA 4.088 4.088 4.121 -0.033 RESID 66 (L): C 178.676 178.676 178.297 0.379 RESID 66 (L): CA 57.836 57.836 56.805 1.031 RESID 66 (L): CB 43.196 43.196 41.215 1.981 RESID 66 (L): H 8.733 8.733 8.113 0.620 RESID 67 (A): N 119.916 119.916 122.948 -3.032 RESID 67 (A): C 180.513 180.513 178.945 1.568 RESID 67 (A): CA 55.151 55.151 54.559 0.592 RESID 67 (A): CB 18.118 18.118 18.572 -0.454 RESID 67 (A): H 8.076 8.076 8.066 0.010 RESID 68 (I): N 119.735 119.735 114.570 5.165 RESID 68 (I): HA 3.659 3.659 3.840 -0.181 RESID 68 (I): C 177.647 177.647 177.641 0.006 RESID 68 (I): CA 63.267 63.267 64.530 -1.263 RESID 68 (I): CB 37.338 37.338 37.407 -0.069 RESID 68 (I): H 7.342 7.342 7.290 0.052 RESID 69 (H): N 119.542 119.542 119.157 0.385 RESID 69 (H): HA 4.303 4.303 4.228 0.075 RESID 69 (H): CA 59.224 59.224 58.625 0.599 RESID 69 (H): CB 28.569 28.569 30.266 -1.697 RESID 69 (H): H 6.608 6.608 8.143 -1.535 RESID 84 (G): C 174.391 174.391 174.002 0.389 RESID 84 (G): CA 45.472 45.472 45.381 0.091 RESID 85 (T): N 112.734 112.734 113.109 -0.375 RESID 85 (T): C 175.056 175.056 175.984 -0.928 RESID 85 (T): CA 61.980 61.980 61.294 0.686 RESID 85 (T): CB 69.868 69.868 69.983 -0.115 RESID 85 (T): H 8.012 8.012 7.385 0.627 RESID 86 (G): N 111.173 111.173 109.598 1.575 RESID 86 (G): C 172.909 172.909 174.659 -1.750 RESID 86 (G): CA 45.268 45.268 46.069 -0.801 RESID 86 (G): H 8.276 8.276 8.860 -0.584 N HA C CA CB H RESID 5 (V): 2.667 -0.180 ----- 1.257 -0.504 0.156 RESID 6 (P): ----- -0.020 -0.559 -1.440 -0.053 ----- RESID 7 (Y): 1.773 0.048 ----- -1.137 -0.517 -0.082 RESID 8 (P): ----- -0.207 0.417 -0.525 -0.426 ----- RESID 9 (D): 3.665 -0.321 ----- 0.039 -0.468 0.076 RESID 10 (P): ----- -0.005 -0.548 -0.499 0.086 ----- RESID 11 (L): 3.896 0.022 0.775 -0.246 0.206 0.682 RESID 12 (E): 6.867 0.328 ----- -1.246 2.268 0.016 RESID 13 (P): ----- -0.119 -0.819 0.637 -0.384 ----- RESID 14 (R): -1.778 0.068 ----- -1.119 0.418 -0.147 RESID 15 (G): 2.822 ----- 0.057 0.547 ----- 0.422 RESID 16 (G): -1.241 ----- -2.961 0.622 ----- -0.544 RESID 17 (K): -5.514 0.030 -2.427 -4.398 2.724 -1.282 RESID 18 (H): 3.922 ----- 0.432 -1.025 0.093 ----- RESID 19 (I): 9.919 0.045 -0.035 -0.438 2.579 0.554 RESID 20 (C): 0.798 0.375 -0.956 -1.204 2.431 -0.438 RESID 21 (A): 5.998 0.006 0.452 0.198 0.753 -0.046 RESID 22 (I): 2.607 -0.308 -0.142 0.791 -2.039 0.661 RESID 23 (C): -3.856 ----- 0.178 -1.601 4.080 -1.069 RESID 24 (G): 3.155 ----- -0.808 -0.675 ----- -0.988 RESID 25 (N): 2.745 -0.268 0.083 -0.563 2.151 -0.776 RESID 26 (N): -0.010 -0.202 0.010 -0.207 -0.281 -0.031 RESID 27 (A): 5.002 ----- 2.317 1.077 1.949 -0.135 RESID 28 (E): -6.054 -0.231 2.083 0.628 -0.604 0.278 RESID 29 (D): -3.206 -0.099 -1.776 1.183 0.322 -0.546 RESID 30 (Y): -4.483 ----- ----- -0.789 3.518 -0.835 RESID 31 (K): ----- ----- 1.170 ----- ----- ----- RESID 32 (H): -2.713 -0.738 -3.146 -3.965 3.183 -0.890 RESID 33 (T): -1.157 0.022 -0.210 -2.976 0.128 0.160 RESID 34 (D): 0.650 0.115 -1.815 -3.137 -0.110 -0.158 RESID 35 (M): 2.844 0.116 -1.452 -1.520 0.273 -0.053 RESID 36 (D): 8.697 -0.329 2.596 1.486 -1.381 0.503 RESID 37 (L): 3.397 -0.066 0.411 -0.515 -0.192 -0.352 RESID 38 (T): -0.601 -0.231 0.881 2.580 -0.634 0.465 RESID 39 (Y): 0.590 ----- -0.352 -0.325 -0.621 -0.592 RESID 40 (T): -5.468 ----- -0.541 -0.726 0.388 -0.336 RESID 41 (D): -5.301 -0.146 0.342 0.710 -0.019 -0.423 RESID 42 (R): -4.464 -0.078 0.220 1.033 -0.266 0.080 RESID 43 (D): -2.431 -0.098 -0.615 -0.187 0.666 -0.266 RESID 44 (Y): -3.507 0.106 -0.962 -1.623 -0.411 -0.551 RESID 45 (K): 4.987 ----- ----- 0.235 -0.539 -0.292 RESID 47 (C): 0.636 ----- ----- ----- ----- -0.113 RESID 48 (E): ----- ----- 3.901 ----- ----- ----- RESID 49 (S): 4.754 ----- -1.424 2.607 -0.508 0.317 RESID 50 (Y): -17.275 ----- 0.432 -1.308 -0.780 -2.729 RESID 51 (H): 9.252 -0.658 3.032 2.525 -4.255 -2.403 RESID 52 (K): 2.296 ----- 2.912 1.757 0.234 -0.939 RESID 53 (C): -0.405 ----- 3.461 4.221 2.488 -0.568 RESID 54 (S): -4.074 -0.739 2.235 4.663 1.532 -0.372 RESID 55 (D): -4.729 0.012 0.174 1.391 0.103 -1.317 RESID 56 (L): -0.282 0.051 -1.018 -0.641 1.395 -0.011 RESID 57 (C): 5.423 -0.344 1.876 1.449 2.454 -0.545 RESID 58 (Q): 2.552 -0.160 1.335 0.749 -0.204 0.411 RESID 59 (Y): 3.570 -0.201 1.633 -0.846 -0.301 0.562 RESID 60 (C): 4.204 -0.297 -0.779 2.835 4.123 0.421 RESID 61 (R): -2.274 -0.052 -1.289 -0.922 -0.109 -0.464 RESID 62 (Y): 1.804 -0.007 -1.513 -1.041 -0.585 -0.288 RESID 63 (Q): 3.626 -0.320 -1.843 -0.261 -2.354 -0.374 RESID 64 (K): 2.106 0.132 1.282 1.078 0.145 -0.441 RESID 65 (D): 7.320 ----- -2.617 -0.850 0.150 0.118 RESID 66 (L): 4.561 -0.033 0.379 1.031 1.981 0.620 RESID 67 (A): -3.032 ----- 1.568 0.592 -0.454 0.010 RESID 68 (I): 5.165 -0.181 0.006 -1.263 -0.069 0.052 RESID 69 (H): 0.385 0.075 ----- 0.599 -1.697 -1.535 RESID 84 (G): ----- ----- 0.389 0.091 ----- ----- RESID 85 (T): -0.375 ----- -0.928 0.686 -0.115 0.627 RESID 86 (G): 1.575 ----- -1.750 -0.801 ----- -0.584 DATA CS_STAT_INFO N RMS: 4.643 ppm Count: 60 Average Difference: -0.867 +/- 4.600 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 56 Average Difference: 0.099 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 59 Average Difference: -0.068 +/- 1.564 ppm DATA CS_STAT_INFO CA RMS: 1.615 ppm Count: 65 Average Difference: 0.012 +/- 1.628 ppm DATA CS_STAT_INFO CB RMS: 1.575 ppm Count: 60 Average Difference: -0.367 +/- 1.545 ppm DATA CS_STAT_INFO HN RMS: 0.730 ppm Count: 59 Average Difference: 0.277 +/- 0.681 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.597 -0.206 RESID 4 (P): C 176.097 176.097 177.334 -1.237 RESID 4 (P): CA 62.965 62.965 62.550 0.415 RESID 4 (P): CB 31.902 31.902 32.387 -0.485 RESID 5 (V): N 121.993 121.993 121.781 0.212 RESID 5 (V): HA 4.341 4.341 4.025 0.316 RESID 5 (V): CA 59.763 59.763 65.296 -5.533 RESID 5 (V): CB 32.567 32.567 29.677 2.890 RESID 5 (V): H 8.149 8.149 8.489 -0.340 RESID 6 (P): HA 4.256 4.256 4.300 -0.044 RESID 6 (P): C 176.167 176.167 176.464 -0.297 RESID 6 (P): CA 63.138 63.138 65.030 -1.892 RESID 6 (P): CB 31.877 31.877 31.943 -0.066 RESID 7 (Y): N 121.107 121.107 117.184 3.923 RESID 7 (Y): HA 4.443 4.443 4.700 -0.257 RESID 7 (Y): CA 55.602 55.602 54.791 0.811 RESID 7 (Y): CB 38.212 38.212 39.071 -0.858 RESID 7 (Y): H 7.945 7.945 7.705 0.240 RESID 8 (P): HA 4.288 4.288 4.468 -0.180 RESID 8 (P): C 176.122 176.122 175.472 0.650 RESID 8 (P): CA 62.983 62.983 62.409 0.574 RESID 8 (P): CB 31.913 31.913 32.337 -0.424 RESID 9 (D): N 122.332 122.332 117.999 4.333 RESID 9 (D): HA 4.466 4.466 4.496 -0.030 RESID 9 (D): CA 52.317 52.317 52.541 -0.224 RESID 9 (D): CB 41.371 41.371 39.879 1.492 RESID 9 (D): H 8.204 8.204 8.285 -0.081 RESID 10 (P): HA 4.309 4.309 4.351 -0.042 RESID 10 (P): C 177.003 177.003 176.805 0.198 RESID 10 (P): CA 63.635 63.635 63.726 -0.091 RESID 10 (P): CB 32.207 32.207 31.831 0.376 RESID 11 (L): N 120.566 120.566 118.053 2.513 RESID 11 (L): HA 4.221 4.221 4.105 0.116 RESID 11 (L): C 177.277 177.277 178.342 -1.065 RESID 11 (L): CA 54.938 54.938 56.452 -1.514 RESID 11 (L): CB 41.908 41.908 41.778 0.130 RESID 11 (L): H 8.295 8.295 7.530 0.765 RESID 12 (E): N 122.415 122.415 118.259 4.156 RESID 12 (E): HA 4.384 4.384 4.211 0.173 RESID 12 (E): CA 54.384 54.384 57.802 -3.418 RESID 12 (E): CB 29.988 29.988 28.155 1.833 RESID 12 (E): H 7.857 7.857 7.954 -0.097 RESID 13 (P): HA 4.249 4.249 4.399 -0.150 RESID 13 (P): C 177.132 177.132 176.171 0.961 RESID 13 (P): CA 63.458 63.458 63.360 0.098 RESID 13 (P): CB 31.862 31.862 31.894 -0.032 RESID 14 (R): N 121.214 121.214 122.061 -0.847 RESID 14 (R): HA 4.159 4.159 4.379 -0.220 RESID 14 (R): CA 56.162 56.162 56.183 -0.021 RESID 14 (R): CB 30.632 30.632 30.972 -0.340 RESID 14 (R): H 8.337 8.337 8.391 -0.054 RESID 15 (G): N 109.686 109.686 109.583 0.103 RESID 15 (G): C 174.130 174.130 174.719 -0.589 RESID 15 (G): CA 45.312 45.312 44.565 0.748 RESID 15 (G): H 8.280 8.280 8.731 -0.451 RESID 16 (G): N 108.011 108.011 109.251 -1.240 RESID 16 (G): C 172.056 172.056 176.081 -4.025 RESID 16 (G): CA 44.895 44.895 45.929 -1.034 RESID 16 (G): H 7.764 7.764 8.482 -0.718 RESID 17 (K): N 117.049 117.049 119.819 -2.770 RESID 17 (K): HA 4.135 4.135 4.071 0.064 RESID 17 (K): C 175.259 175.259 177.324 -2.065 RESID 17 (K): CA 53.914 53.914 58.268 -4.354 RESID 17 (K): CB 35.219 35.219 31.857 3.362 RESID 17 (K): H 7.347 7.347 8.336 -0.989 RESID 18 (H): N 120.426 120.426 116.269 4.157 RESID 18 (H): C 175.419 175.419 174.972 0.447 RESID 18 (H): CA 57.086 57.086 57.773 -0.687 RESID 18 (H): CB 30.492 30.492 30.225 0.267 RESID 19 (I): N 126.193 126.193 117.114 9.079 RESID 19 (I): HA 4.454 4.454 4.443 0.011 RESID 19 (I): C 175.138 175.138 175.105 0.033 RESID 19 (I): CA 59.189 59.189 59.722 -0.533 RESID 19 (I): CB 41.816 41.816 39.208 2.608 RESID 19 (I): H 8.180 8.180 7.084 1.096 RESID 20 (C): N 127.805 127.805 126.907 0.898 RESID 20 (C): HA 4.915 4.915 4.535 0.380 RESID 20 (C): C 174.996 174.996 175.987 -0.991 RESID 20 (C): CA 57.370 57.370 58.541 -1.171 RESID 20 (C): CB 32.008 32.008 29.369 2.639 RESID 20 (C): H 8.382 8.382 8.879 -0.497 RESID 21 (A): N 135.406 135.406 129.271 6.135 RESID 21 (A): HA 4.162 4.162 4.253 -0.091 RESID 21 (A): C 177.885 177.885 177.651 0.234 RESID 21 (A): CA 54.492 54.492 54.411 0.081 RESID 21 (A): CB 19.625 19.625 18.958 0.667 RESID 21 (A): H 8.742 8.742 8.824 -0.082 RESID 22 (I): N 119.063 119.063 116.445 2.618 RESID 22 (I): HA 3.861 3.861 4.160 -0.299 RESID 22 (I): C 176.914 176.914 177.104 -0.190 RESID 22 (I): CA 63.218 63.218 62.336 0.882 RESID 22 (I): CB 37.371 37.371 39.353 -1.982 RESID 22 (I): H 8.150 8.150 7.475 0.675 RESID 23 (C): N 114.362 114.362 118.366 -4.004 RESID 23 (C): C 176.216 176.216 176.085 0.131 RESID 23 (C): CA 57.878 57.878 59.562 -1.684 RESID 23 (C): CB 30.456 30.456 26.401 4.055 RESID 23 (C): H 7.238 7.238 8.361 -1.123 RESID 24 (G): N 111.898 111.898 108.270 3.628 RESID 24 (G): C 173.367 173.367 174.387 -1.020 RESID 24 (G): CA 46.222 46.222 46.556 -0.334 RESID 24 (G): H 7.566 7.566 8.477 -0.911 RESID 25 (N): N 117.684 117.684 115.431 2.253 RESID 25 (N): HA 4.763 4.763 5.060 -0.297 RESID 25 (N): C 174.631 174.631 174.355 0.276 RESID 25 (N): CA 51.901 51.901 53.235 -1.334 RESID 25 (N): CB 40.666 40.666 39.934 0.732 RESID 25 (N): H 7.781 7.781 8.538 -0.757 RESID 26 (N): N 118.294 118.294 117.730 0.564 RESID 26 (N): HA 4.570 4.570 4.778 -0.208 RESID 26 (N): C 175.502 175.502 175.028 0.474 RESID 26 (N): CA 53.980 53.980 53.600 0.380 RESID 26 (N): CB 38.066 38.066 38.327 -0.261 RESID 26 (N): H 8.562 8.562 8.469 0.093 RESID 27 (A): N 126.538 126.538 122.582 3.956 RESID 27 (A): C 177.920 177.920 175.834 2.086 RESID 27 (A): CA 53.567 53.567 52.120 1.447 RESID 27 (A): CB 18.852 18.852 17.090 1.762 RESID 27 (A): H 8.217 8.217 8.336 -0.119 RESID 28 (E): N 112.911 112.911 119.228 -6.317 RESID 28 (E): HA 4.099 4.099 4.398 -0.299 RESID 28 (E): C 177.423 177.423 176.116 1.307 RESID 28 (E): CA 57.783 57.783 56.935 0.848 RESID 28 (E): CB 30.926 30.926 31.845 -0.919 RESID 28 (E): H 8.608 8.608 8.000 0.608 RESID 29 (D): N 116.209 116.209 117.955 -1.746 RESID 29 (D): HA 4.434 4.434 4.547 -0.113 RESID 29 (D): C 174.486 174.486 175.449 -0.963 RESID 29 (D): CA 55.349 55.349 54.628 0.721 RESID 29 (D): CB 42.596 42.596 42.328 0.268 RESID 29 (D): H 7.272 7.272 7.902 -0.630 RESID 30 (Y): N 116.344 116.344 121.670 -5.326 RESID 30 (Y): CA 57.018 57.018 58.448 -1.430 RESID 30 (Y): CB 43.459 43.459 39.193 4.266 RESID 30 (Y): H 7.281 7.281 8.017 -0.736 RESID 31 (K): C 177.018 177.018 176.000 1.018 RESID 32 (H): N 116.170 116.170 119.567 -3.397 RESID 32 (H): HA 3.802 3.802 4.549 -0.747 RESID 32 (H): C 173.979 173.979 177.005 -3.026 RESID 32 (H): CA 55.136 55.136 59.411 -4.275 RESID 32 (H): CB 33.128 33.128 30.141 2.987 RESID 32 (H): H 7.691 7.691 8.567 -0.876 RESID 33 (T): N 108.605 108.605 110.503 -1.898 RESID 33 (T): HA 4.424 4.424 4.307 0.117 RESID 33 (T): C 175.107 175.107 175.310 -0.203 RESID 33 (T): CA 60.218 60.218 64.426 -4.208 RESID 33 (T): CB 69.476 69.476 69.069 0.407 RESID 33 (T): H 8.051 8.051 8.057 -0.006 RESID 34 (D): N 121.404 121.404 120.799 0.605 RESID 34 (D): HA 4.590 4.590 4.540 0.050 RESID 34 (D): C 175.334 175.334 176.194 -0.860 RESID 34 (D): CA 53.564 53.564 55.817 -2.253 RESID 34 (D): CB 40.420 40.420 40.825 -0.405 RESID 34 (D): H 7.973 7.973 8.187 -0.214 RESID 35 (M): N 119.898 119.898 118.993 0.905 RESID 35 (M): HA 4.398 4.398 4.391 0.007 RESID 35 (M): C 174.846 174.846 175.992 -1.146 RESID 35 (M): CA 55.631 55.631 56.013 -0.382 RESID 35 (M): CB 33.382 33.382 33.248 0.134 RESID 35 (M): H 7.585 7.585 7.437 0.148 RESID 36 (D): N 123.631 123.631 125.032 -1.401 RESID 36 (D): HA 4.486 4.486 4.676 -0.190 RESID 36 (D): C 176.456 176.456 176.063 0.393 RESID 36 (D): CA 54.279 54.279 53.856 0.423 RESID 36 (D): CB 41.156 41.156 40.223 0.933 RESID 36 (D): H 8.360 8.360 8.466 -0.106 RESID 37 (L): N 123.812 123.812 125.687 -1.875 RESID 37 (L): HA 4.303 4.303 4.559 -0.256 RESID 37 (L): C 177.554 177.554 178.296 -0.742 RESID 37 (L): CA 55.317 55.317 54.835 0.482 RESID 37 (L): CB 41.945 41.945 42.635 -0.690 RESID 37 (L): H 8.224 8.224 7.833 0.391 RESID 38 (T): N 113.723 113.723 114.058 -0.335 RESID 38 (T): HA 4.153 4.153 4.053 0.100 RESID 38 (T): C 174.786 174.786 175.295 -0.509 RESID 38 (T): CA 62.673 62.673 64.026 -1.353 RESID 38 (T): CB 69.792 69.792 69.090 0.702 RESID 38 (T): H 8.321 8.321 8.383 -0.062 RESID 39 (Y): N 121.098 121.098 123.873 -2.775 RESID 39 (Y): C 175.992 175.992 175.295 0.697 RESID 39 (Y): CA 58.083 58.083 57.647 0.436 RESID 39 (Y): CB 38.309 38.309 39.204 -0.895 RESID 39 (Y): H 7.920 7.920 7.950 -0.030 RESID 40 (T): N 113.380 113.380 120.189 -6.809 RESID 40 (T): C 174.356 174.356 173.592 0.764 RESID 40 (T): CA 61.801 61.801 62.629 -0.828 RESID 40 (T): CB 69.965 69.965 69.188 0.777 RESID 40 (T): H 7.885 7.885 7.395 0.490 RESID 41 (D): N 121.537 121.537 123.981 -2.444 RESID 41 (D): HA 4.468 4.468 4.596 -0.128 RESID 41 (D): C 176.338 176.338 175.706 0.632 RESID 41 (D): CA 54.674 54.674 53.825 0.849 RESID 41 (D): CB 40.996 40.996 41.530 -0.534 RESID 41 (D): H 8.184 8.184 8.368 -0.184 RESID 42 (R): N 119.745 119.745 125.107 -5.362 RESID 42 (R): HA 4.171 4.171 4.261 -0.090 RESID 42 (R): C 175.906 175.906 175.648 0.258 RESID 42 (R): CA 56.644 56.644 55.937 0.707 RESID 42 (R): CB 30.788 30.788 31.120 -0.332 RESID 42 (R): H 7.997 7.997 8.363 -0.366 RESID 43 (D): N 119.314 119.314 121.372 -2.058 RESID 43 (D): HA 4.503 4.503 4.548 -0.045 RESID 43 (D): C 175.599 175.599 175.805 -0.206 RESID 43 (D): CA 54.368 54.368 54.551 -0.183 RESID 43 (D): CB 41.071 41.071 41.207 -0.136 RESID 43 (D): H 8.181 8.181 8.294 -0.113 RESID 44 (Y): N 120.178 120.178 121.975 -1.797 RESID 44 (Y): HA 4.324 4.324 4.428 -0.104 RESID 44 (Y): C 175.321 175.321 175.939 -0.618 RESID 44 (Y): CA 58.553 58.553 59.013 -0.460 RESID 44 (Y): CB 38.614 38.614 39.106 -0.492 RESID 44 (Y): H 7.806 7.806 8.507 -0.701 RESID 45 (K): N 123.353 123.353 124.464 -1.111 RESID 45 (K): CA 55.745 55.745 56.384 -0.639 RESID 45 (K): CB 33.789 33.789 34.316 -0.527 RESID 45 (K): H 7.731 7.731 8.444 -0.713 RESID 47 (C): N 125.060 125.060 120.230 4.830 RESID 47 (C): H 8.811 8.811 8.702 0.109 RESID 48 (E): C 178.473 178.473 175.260 3.213 RESID 49 (S): N 120.359 120.359 116.085 4.274 RESID 49 (S): C 172.276 172.276 172.547 -0.271 RESID 49 (S): CA 61.125 61.125 57.970 3.155 RESID 49 (S): CB 63.224 63.224 64.913 -1.689 RESID 49 (S): H 8.737 8.737 8.494 0.243 RESID 50 (Y): N 110.556 110.556 121.484 -10.928 RESID 50 (Y): C 175.624 175.624 173.958 1.666 RESID 50 (Y): CA 59.205 59.205 58.376 0.829 RESID 50 (Y): CB 38.197 38.197 40.394 -2.197 RESID 50 (Y): H 6.326 6.326 7.722 -1.396 RESID 51 (H): N 119.871 119.871 121.286 -1.415 RESID 51 (H): HA 3.757 3.757 3.959 -0.202 RESID 51 (H): C 176.588 176.588 174.538 2.050 RESID 51 (H): CA 59.323 59.323 56.949 2.374 RESID 51 (H): CB 27.514 27.514 28.678 -1.164 RESID 51 (H): H 5.890 5.890 8.336 -2.446 RESID 52 (K): N 122.505 122.505 123.310 -0.805 RESID 52 (K): C 178.958 178.958 176.508 2.450 RESID 52 (K): CA 58.922 58.922 56.591 2.331 RESID 52 (K): CB 31.291 31.291 30.730 0.561 RESID 52 (K): H 7.660 7.660 8.490 -0.830 RESID 53 (C): N 117.268 117.268 120.003 -2.735 RESID 53 (C): C 179.241 179.241 175.678 3.563 RESID 53 (C): CA 64.802 64.802 60.534 4.268 RESID 53 (C): CB 30.906 30.906 28.268 2.638 RESID 53 (C): H 8.256 8.256 8.418 -0.163 RESID 54 (S): N 111.716 111.716 116.777 -5.061 RESID 54 (S): HA 3.839 3.839 4.577 -0.738 RESID 54 (S): C 175.922 175.922 173.855 2.067 RESID 54 (S): CA 60.263 60.263 58.041 2.221 RESID 54 (S): CB 64.120 64.120 62.793 1.327 RESID 54 (S): H 7.671 7.671 8.371 -0.700 RESID 55 (D): N 119.056 119.056 124.876 -5.820 RESID 55 (D): HA 4.295 4.295 4.400 -0.105 RESID 55 (D): C 178.101 178.101 177.155 0.946 RESID 55 (D): CA 57.387 57.387 56.143 1.244 RESID 55 (D): CB 40.315 40.315 40.596 -0.281 RESID 55 (D): H 7.438 7.438 8.329 -0.891 RESID 56 (L): N 118.324 118.324 117.861 0.463 RESID 56 (L): HA 4.168 4.168 4.246 -0.078 RESID 56 (L): C 176.250 176.250 177.550 -1.300 RESID 56 (L): CA 55.333 55.333 55.687 -0.354 RESID 56 (L): CB 43.173 43.173 42.131 1.042 RESID 56 (L): H 7.565 7.565 7.566 -0.001 RESID 57 (C): N 124.095 124.095 118.716 5.379 RESID 57 (C): HA 4.255 4.255 4.705 -0.450 RESID 57 (C): C 177.371 177.371 175.382 1.989 RESID 57 (C): CA 59.255 59.255 57.844 1.411 RESID 57 (C): CB 30.128 30.128 27.230 2.898 RESID 57 (C): H 7.265 7.265 7.811 -0.546 RESID 58 (Q): N 131.839 131.839 128.632 3.207 RESID 58 (Q): HA 3.923 3.923 4.112 -0.189 RESID 58 (Q): C 178.435 178.435 177.755 0.680 RESID 58 (Q): CA 59.288 59.288 58.372 0.916 RESID 58 (Q): CB 28.195 28.195 28.408 -0.213 RESID 58 (Q): H 9.451 9.451 9.015 0.436 RESID 59 (Y): N 124.026 124.026 120.701 3.325 RESID 59 (Y): HA 4.429 4.429 4.496 -0.067 RESID 59 (Y): C 178.722 178.722 177.111 1.611 RESID 59 (Y): CA 60.295 60.295 61.455 -1.160 RESID 59 (Y): CB 38.591 38.591 38.666 -0.075 RESID 59 (Y): H 8.699 8.699 8.248 0.451 RESID 60 (C): N 122.268 122.268 117.765 4.503 RESID 60 (C): HA 4.317 4.317 4.631 -0.314 RESID 60 (C): C 176.011 176.011 177.209 -1.198 RESID 60 (C): CA 64.499 64.499 61.667 2.832 RESID 60 (C): CB 30.203 30.203 25.914 4.289 RESID 60 (C): H 8.432 8.432 8.035 0.397 RESID 61 (R): N 116.449 116.449 118.414 -1.965 RESID 61 (R): HA 3.895 3.895 4.112 -0.217 RESID 61 (R): C 176.965 176.965 177.388 -0.423 RESID 61 (R): CA 58.336 58.336 58.774 -0.438 RESID 61 (R): CB 29.771 29.771 30.197 -0.426 RESID 61 (R): H 7.265 7.265 7.562 -0.297 RESID 62 (Y): N 117.341 117.341 115.867 1.474 RESID 62 (Y): HA 4.469 4.469 4.452 0.017 RESID 62 (Y): C 175.562 175.562 176.811 -1.249 RESID 62 (Y): CA 58.566 58.566 60.159 -1.593 RESID 62 (Y): CB 39.182 39.182 39.669 -0.487 RESID 62 (Y): H 7.259 7.259 7.654 -0.395 RESID 63 (Q): N 121.663 121.663 117.627 4.036 RESID 63 (Q): HA 4.210 4.210 4.587 -0.377 RESID 63 (Q): C 173.076 173.076 174.913 -1.837 RESID 63 (Q): CA 54.492 54.492 54.743 -0.251 RESID 63 (Q): CB 29.401 29.401 31.784 -2.383 RESID 63 (Q): H 7.856 7.856 8.143 -0.287 RESID 64 (K): N 127.668 127.668 125.527 2.141 RESID 64 (K): HA 4.301 4.301 4.205 0.096 RESID 64 (K): C 177.301 177.301 175.949 1.352 RESID 64 (K): CA 58.182 58.182 57.228 0.954 RESID 64 (K): CB 32.514 32.514 32.451 0.063 RESID 64 (K): H 8.204 8.204 8.715 -0.511 RESID 65 (D): N 131.040 131.040 123.914 7.126 RESID 65 (D): C 174.529 174.529 177.120 -2.591 RESID 65 (D): CA 53.232 53.232 53.873 -0.641 RESID 65 (D): CB 41.222 41.222 41.771 -0.549 RESID 65 (D): H 8.677 8.677 8.532 0.145 RESID 66 (L): N 125.688 125.688 121.335 4.353 RESID 66 (L): HA 4.088 4.088 4.025 0.063 RESID 66 (L): C 178.676 178.676 177.837 0.839 RESID 66 (L): CA 57.836 57.836 56.483 1.353 RESID 66 (L): CB 43.196 43.196 41.580 1.616 RESID 66 (L): H 8.733 8.733 8.160 0.573 RESID 67 (A): N 119.916 119.916 121.873 -1.957 RESID 67 (A): C 180.513 180.513 178.722 1.791 RESID 67 (A): CA 55.151 55.151 54.325 0.826 RESID 67 (A): CB 18.118 18.118 18.426 -0.308 RESID 67 (A): H 8.076 8.076 7.861 0.215 RESID 68 (I): N 119.735 119.735 114.922 4.813 RESID 68 (I): HA 3.659 3.659 3.696 -0.037 RESID 68 (I): C 177.647 177.647 176.259 1.388 RESID 68 (I): CA 63.267 63.267 63.399 -0.132 RESID 68 (I): CB 37.338 37.338 37.431 -0.093 RESID 68 (I): H 7.342 7.342 7.134 0.208 RESID 69 (H): N 119.542 119.542 120.311 -0.769 RESID 69 (H): HA 4.303 4.303 4.338 -0.035 RESID 69 (H): CA 59.224 59.224 55.724 3.500 RESID 69 (H): CB 28.569 28.569 29.858 -1.289 RESID 69 (H): H 6.608 6.608 8.020 -1.412 RESID 84 (G): C 174.391 174.391 174.218 0.173 RESID 84 (G): CA 45.472 45.472 44.415 1.057 RESID 85 (T): N 112.734 112.734 113.814 -1.080 RESID 85 (T): C 175.056 175.056 176.064 -1.008 RESID 85 (T): CA 61.980 61.980 62.304 -0.324 RESID 85 (T): CB 69.868 69.868 69.786 0.082 RESID 85 (T): H 8.012 8.012 7.914 0.098 RESID 86 (G): N 111.173 111.173 110.445 0.728 RESID 86 (G): C 172.909 172.909 173.812 -0.903 RESID 86 (G): CA 45.268 45.268 45.105 0.164 RESID 86 (G): H 8.276 8.276 9.068 -0.792 N HA C CA CB H RESID 5 (V): 0.212 0.316 ----- -5.533 2.890 -0.340 RESID 6 (P): ----- -0.044 -0.297 -1.892 -0.066 ----- RESID 7 (Y): 3.923 -0.257 ----- 0.811 -0.858 0.240 RESID 8 (P): ----- -0.180 0.650 0.574 -0.424 ----- RESID 9 (D): 4.333 -0.030 ----- -0.224 1.492 -0.081 RESID 10 (P): ----- -0.042 0.198 -0.091 0.376 ----- RESID 11 (L): 2.513 0.116 -1.065 -1.514 0.130 0.765 RESID 12 (E): 4.156 0.173 ----- -3.418 1.833 -0.097 RESID 13 (P): ----- -0.150 0.961 0.098 -0.032 ----- RESID 14 (R): -0.847 -0.220 ----- -0.021 -0.340 -0.054 RESID 15 (G): 0.103 ----- -0.589 0.748 ----- -0.451 RESID 16 (G): -1.240 ----- -4.025 -1.034 ----- -0.718 RESID 17 (K): -2.770 0.064 -2.065 -4.354 3.362 -0.989 RESID 18 (H): 4.157 ----- 0.447 -0.687 0.267 ----- RESID 19 (I): 9.079 0.011 0.033 -0.533 2.608 1.096 RESID 20 (C): 0.898 0.380 -0.991 -1.171 2.639 -0.497 RESID 21 (A): 6.135 -0.091 0.234 0.081 0.667 -0.082 RESID 22 (I): 2.618 -0.299 -0.190 0.882 -1.982 0.675 RESID 23 (C): -4.004 ----- 0.131 -1.684 4.055 -1.123 RESID 24 (G): 3.628 ----- -1.020 -0.334 ----- -0.911 RESID 25 (N): 2.253 -0.297 0.276 -1.334 0.732 -0.757 RESID 26 (N): 0.564 -0.208 0.474 0.380 -0.261 0.093 RESID 27 (A): 3.956 ----- 2.086 1.447 1.762 -0.119 RESID 28 (E): -6.317 -0.299 1.307 0.848 -0.919 0.608 RESID 29 (D): -1.746 -0.113 -0.963 0.721 0.268 -0.630 RESID 30 (Y): -5.326 ----- ----- -1.430 4.266 -0.736 RESID 31 (K): ----- ----- 1.018 ----- ----- ----- RESID 32 (H): -3.397 -0.747 -3.026 -4.275 2.987 -0.876 RESID 33 (T): -1.898 0.117 -0.203 -4.208 0.407 -0.006 RESID 34 (D): 0.605 0.050 -0.860 -2.253 -0.405 -0.214 RESID 35 (M): 0.905 0.007 -1.146 -0.382 0.134 0.148 RESID 36 (D): -1.401 -0.190 0.393 0.423 0.933 -0.106 RESID 37 (L): -1.875 -0.256 -0.742 0.482 -0.690 0.391 RESID 38 (T): -0.335 0.100 -0.509 -1.353 0.702 -0.062 RESID 39 (Y): -2.775 ----- 0.697 0.436 -0.895 -0.030 RESID 40 (T): -6.809 ----- 0.764 -0.828 0.777 0.490 RESID 41 (D): -2.444 -0.128 0.632 0.849 -0.534 -0.184 RESID 42 (R): -5.362 -0.090 0.258 0.707 -0.332 -0.366 RESID 43 (D): -2.058 -0.045 -0.206 -0.183 -0.136 -0.113 RESID 44 (Y): -1.797 -0.104 -0.618 -0.460 -0.492 -0.701 RESID 45 (K): -1.111 ----- ----- -0.639 -0.527 -0.713 RESID 47 (C): 4.830 ----- ----- ----- ----- 0.109 RESID 48 (E): ----- ----- 3.213 ----- ----- ----- RESID 49 (S): 4.274 ----- -0.271 3.155 -1.689 0.243 RESID 50 (Y): -10.928 ----- 1.666 0.829 -2.197 -1.396 RESID 51 (H): -1.415 -0.202 2.050 2.374 -1.164 -2.446 RESID 52 (K): -0.805 ----- 2.450 2.331 0.561 -0.830 RESID 53 (C): -2.735 ----- 3.563 4.268 2.638 -0.163 RESID 54 (S): -5.061 -0.738 2.067 2.221 1.327 -0.700 RESID 55 (D): -5.820 -0.105 0.946 1.244 -0.281 -0.891 RESID 56 (L): 0.463 -0.078 -1.300 -0.354 1.042 -0.001 RESID 57 (C): 5.379 -0.450 1.989 1.411 2.898 -0.546 RESID 58 (Q): 3.207 -0.189 0.680 0.916 -0.213 0.436 RESID 59 (Y): 3.325 -0.067 1.611 -1.160 -0.075 0.451 RESID 60 (C): 4.503 -0.314 -1.198 2.832 4.289 0.397 RESID 61 (R): -1.965 -0.217 -0.423 -0.438 -0.426 -0.297 RESID 62 (Y): 1.474 0.017 -1.249 -1.593 -0.487 -0.395 RESID 63 (Q): 4.036 -0.377 -1.837 -0.251 -2.383 -0.287 RESID 64 (K): 2.141 0.096 1.352 0.954 0.063 -0.511 RESID 65 (D): 7.126 ----- -2.591 -0.641 -0.549 0.145 RESID 66 (L): 4.353 0.063 0.839 1.353 1.616 0.573 RESID 67 (A): -1.957 ----- 1.791 0.826 -0.308 0.215 RESID 68 (I): 4.813 -0.037 1.388 -0.132 -0.093 0.208 RESID 69 (H): -0.769 -0.035 ----- 3.500 -1.289 -1.412 RESID 84 (G): ----- ----- 0.173 1.057 ----- ----- RESID 85 (T): -1.080 ----- -1.008 -0.324 0.082 0.098 RESID 86 (G): 0.728 ----- -0.903 0.164 ----- -0.792 DATA CS_STAT_INFO N RMS: 3.832 ppm Count: 60 Average Difference: -0.244 +/- 3.856 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 56 Average Difference: 0.104 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 1.441 ppm Count: 59 Average Difference: -0.098 +/- 1.450 ppm DATA CS_STAT_INFO CA RMS: 1.790 ppm Count: 65 Average Difference: 0.083 +/- 1.802 ppm DATA CS_STAT_INFO CB RMS: 1.604 ppm Count: 60 Average Difference: -0.455 +/- 1.552 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 59 Average Difference: 0.241 +/- 0.614 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.458 -0.067 RESID 4 (P): C 176.097 176.097 175.758 0.339 RESID 4 (P): CA 62.965 62.965 62.973 -0.008 RESID 4 (P): CB 31.902 31.902 32.580 -0.677 RESID 5 (V): N 121.993 121.993 122.496 -0.503 RESID 5 (V): HA 4.341 4.341 4.453 -0.112 RESID 5 (V): CA 59.763 59.763 60.441 -0.677 RESID 5 (V): CB 32.567 32.567 32.392 0.175 RESID 5 (V): H 8.149 8.149 8.233 -0.084 RESID 6 (P): HA 4.256 4.256 4.286 -0.030 RESID 6 (P): C 176.167 176.167 177.029 -0.862 RESID 6 (P): CA 63.138 63.138 64.224 -1.086 RESID 6 (P): CB 31.877 31.877 31.999 -0.122 RESID 7 (Y): N 121.107 121.107 119.256 1.851 RESID 7 (Y): HA 4.443 4.443 4.579 -0.136 RESID 7 (Y): CA 55.602 55.602 56.870 -1.268 RESID 7 (Y): CB 38.212 38.212 38.202 0.010 RESID 7 (Y): H 7.945 7.945 8.397 -0.452 RESID 8 (P): HA 4.288 4.288 4.457 -0.169 RESID 8 (P): C 176.122 176.122 175.858 0.264 RESID 8 (P): CA 62.983 62.983 63.313 -0.330 RESID 8 (P): CB 31.913 31.913 32.385 -0.472 RESID 9 (D): N 122.332 122.332 119.044 3.288 RESID 9 (D): HA 4.466 4.466 4.525 -0.059 RESID 9 (D): CA 52.317 52.317 54.269 -1.952 RESID 9 (D): CB 41.371 41.371 39.395 1.976 RESID 9 (D): H 8.204 8.204 8.465 -0.261 RESID 10 (P): HA 4.309 4.309 4.254 0.055 RESID 10 (P): C 177.003 177.003 177.730 -0.727 RESID 10 (P): CA 63.635 63.635 64.223 -0.588 RESID 10 (P): CB 32.207 32.207 32.030 0.177 RESID 11 (L): N 120.566 120.566 116.575 3.991 RESID 11 (L): HA 4.221 4.221 4.180 0.041 RESID 11 (L): C 177.277 177.277 176.624 0.653 RESID 11 (L): CA 54.938 54.938 55.273 -0.335 RESID 11 (L): CB 41.908 41.908 41.478 0.430 RESID 11 (L): H 8.295 8.295 7.598 0.697 RESID 12 (E): N 122.415 122.415 114.360 8.055 RESID 12 (E): HA 4.384 4.384 4.039 0.345 RESID 12 (E): CA 54.384 54.384 55.620 -1.236 RESID 12 (E): CB 29.988 29.988 27.725 2.263 RESID 12 (E): H 7.857 7.857 7.963 -0.106 RESID 13 (P): HA 4.249 4.249 4.389 -0.140 RESID 13 (P): C 177.132 177.132 178.041 -0.909 RESID 13 (P): CA 63.458 63.458 62.864 0.594 RESID 13 (P): CB 31.862 31.862 32.264 -0.402 RESID 14 (R): N 121.214 121.214 123.503 -2.289 RESID 14 (R): HA 4.159 4.159 4.088 0.071 RESID 14 (R): CA 56.162 56.162 57.645 -1.482 RESID 14 (R): CB 30.632 30.632 30.425 0.207 RESID 14 (R): H 8.337 8.337 8.658 -0.321 RESID 15 (G): N 109.686 109.686 106.008 3.678 RESID 15 (G): C 174.130 174.130 174.564 -0.434 RESID 15 (G): CA 45.312 45.312 45.432 -0.120 RESID 15 (G): H 8.280 8.280 8.210 0.070 RESID 16 (G): N 108.011 108.011 107.783 0.228 RESID 16 (G): C 172.056 172.056 173.598 -1.542 RESID 16 (G): CA 44.895 44.895 44.902 -0.007 RESID 16 (G): H 7.764 7.764 8.520 -0.756 RESID 17 (K): N 117.049 117.049 118.254 -1.205 RESID 17 (K): HA 4.135 4.135 3.893 0.242 RESID 17 (K): C 175.259 175.259 176.020 -0.761 RESID 17 (K): CA 53.914 53.914 56.952 -3.038 RESID 17 (K): CB 35.219 35.219 30.118 5.101 RESID 17 (K): H 7.347 7.347 8.072 -0.725 RESID 18 (H): N 120.426 120.426 118.302 2.124 RESID 18 (H): C 175.419 175.419 175.564 -0.145 RESID 18 (H): CA 57.086 57.086 58.320 -1.234 RESID 18 (H): CB 30.492 30.492 30.306 0.186 RESID 19 (I): N 126.193 126.193 116.829 9.364 RESID 19 (I): HA 4.454 4.454 4.377 0.077 RESID 19 (I): C 175.138 175.138 175.382 -0.244 RESID 19 (I): CA 59.189 59.189 60.055 -0.866 RESID 19 (I): CB 41.816 41.816 38.887 2.929 RESID 19 (I): H 8.180 8.180 7.699 0.481 RESID 20 (C): N 127.805 127.805 127.358 0.447 RESID 20 (C): HA 4.915 4.915 4.502 0.413 RESID 20 (C): C 174.996 174.996 176.027 -1.031 RESID 20 (C): CA 57.370 57.370 58.573 -1.203 RESID 20 (C): CB 32.008 32.008 29.466 2.542 RESID 20 (C): H 8.382 8.382 8.755 -0.373 RESID 21 (A): N 135.406 135.406 129.196 6.210 RESID 21 (A): HA 4.162 4.162 4.136 0.026 RESID 21 (A): C 177.885 177.885 177.410 0.475 RESID 21 (A): CA 54.492 54.492 54.253 0.239 RESID 21 (A): CB 19.625 19.625 18.811 0.814 RESID 21 (A): H 8.742 8.742 8.755 -0.013 RESID 22 (I): N 119.063 119.063 116.374 2.689 RESID 22 (I): HA 3.861 3.861 4.122 -0.261 RESID 22 (I): C 176.914 176.914 176.961 -0.047 RESID 22 (I): CA 63.218 63.218 62.291 0.927 RESID 22 (I): CB 37.371 37.371 39.371 -2.000 RESID 22 (I): H 8.150 8.150 7.431 0.719 RESID 23 (C): N 114.362 114.362 117.182 -2.820 RESID 23 (C): C 176.216 176.216 175.989 0.227 RESID 23 (C): CA 57.878 57.878 58.966 -1.088 RESID 23 (C): CB 30.456 30.456 26.379 4.077 RESID 23 (C): H 7.238 7.238 8.272 -1.034 RESID 24 (G): N 111.898 111.898 107.420 4.478 RESID 24 (G): C 173.367 173.367 174.074 -0.707 RESID 24 (G): CA 46.222 46.222 46.569 -0.347 RESID 24 (G): H 7.566 7.566 8.573 -1.007 RESID 25 (N): N 117.684 117.684 115.478 2.206 RESID 25 (N): HA 4.763 4.763 5.066 -0.303 RESID 25 (N): C 174.631 174.631 174.393 0.238 RESID 25 (N): CA 51.901 51.901 53.056 -1.155 RESID 25 (N): CB 40.666 40.666 39.930 0.736 RESID 25 (N): H 7.781 7.781 8.471 -0.690 RESID 26 (N): N 118.294 118.294 117.517 0.777 RESID 26 (N): HA 4.570 4.570 4.742 -0.172 RESID 26 (N): C 175.502 175.502 174.804 0.698 RESID 26 (N): CA 53.980 53.980 53.830 0.150 RESID 26 (N): CB 38.066 38.066 38.608 -0.542 RESID 26 (N): H 8.562 8.562 8.436 0.126 RESID 27 (A): N 126.538 126.538 123.235 3.303 RESID 27 (A): C 177.920 177.920 175.577 2.343 RESID 27 (A): CA 53.567 53.567 51.902 1.665 RESID 27 (A): CB 18.852 18.852 17.059 1.793 RESID 27 (A): H 8.217 8.217 8.305 -0.088 RESID 28 (E): N 112.911 112.911 117.789 -4.878 RESID 28 (E): HA 4.099 4.099 4.310 -0.211 RESID 28 (E): C 177.423 177.423 176.154 1.269 RESID 28 (E): CA 57.783 57.783 56.605 1.178 RESID 28 (E): CB 30.926 30.926 30.922 0.004 RESID 28 (E): H 8.608 8.608 8.068 0.540 RESID 29 (D): N 116.209 116.209 120.186 -3.977 RESID 29 (D): HA 4.434 4.434 4.495 -0.061 RESID 29 (D): C 174.486 174.486 175.209 -0.723 RESID 29 (D): CA 55.349 55.349 54.003 1.346 RESID 29 (D): CB 42.596 42.596 41.979 0.617 RESID 29 (D): H 7.272 7.272 7.628 -0.356 RESID 30 (Y): N 116.344 116.344 120.755 -4.411 RESID 30 (Y): CA 57.018 57.018 57.864 -0.846 RESID 30 (Y): CB 43.459 43.459 39.390 4.069 RESID 30 (Y): H 7.281 7.281 8.051 -0.770 RESID 31 (K): C 177.018 177.018 176.181 0.837 RESID 32 (H): N 116.170 116.170 117.863 -1.693 RESID 32 (H): HA 3.802 3.802 4.557 -0.755 RESID 32 (H): C 173.979 173.979 177.071 -3.092 RESID 32 (H): CA 55.136 55.136 58.186 -3.050 RESID 32 (H): CB 33.128 33.128 30.093 3.035 RESID 32 (H): H 7.691 7.691 8.242 -0.551 RESID 33 (T): N 108.605 108.605 110.895 -2.290 RESID 33 (T): HA 4.424 4.424 4.180 0.244 RESID 33 (T): C 175.107 175.107 174.925 0.182 RESID 33 (T): CA 60.218 60.218 64.105 -3.887 RESID 33 (T): CB 69.476 69.476 68.918 0.558 RESID 33 (T): H 8.051 8.051 8.295 -0.244 RESID 34 (D): N 121.404 121.404 121.114 0.290 RESID 34 (D): HA 4.590 4.590 4.453 0.137 RESID 34 (D): C 175.334 175.334 177.101 -1.767 RESID 34 (D): CA 53.564 53.564 56.759 -3.195 RESID 34 (D): CB 40.420 40.420 40.351 0.069 RESID 34 (D): H 7.973 7.973 8.253 -0.280 RESID 35 (M): N 119.898 119.898 116.862 3.036 RESID 35 (M): HA 4.398 4.398 4.299 0.099 RESID 35 (M): C 174.846 174.846 176.568 -1.722 RESID 35 (M): CA 55.631 55.631 58.000 -2.369 RESID 35 (M): CB 33.382 33.382 33.340 0.042 RESID 35 (M): H 7.585 7.585 7.623 -0.038 RESID 36 (D): N 123.631 123.631 119.940 3.691 RESID 36 (D): HA 4.486 4.486 4.636 -0.150 RESID 36 (D): C 176.456 176.456 175.540 0.916 RESID 36 (D): CA 54.279 54.279 54.234 0.045 RESID 36 (D): CB 41.156 41.156 40.509 0.647 RESID 36 (D): H 8.360 8.360 7.868 0.492 RESID 37 (L): N 123.812 123.812 123.825 -0.013 RESID 37 (L): HA 4.303 4.303 4.411 -0.108 RESID 37 (L): C 177.554 177.554 177.455 0.099 RESID 37 (L): CA 55.317 55.317 55.403 -0.086 RESID 37 (L): CB 41.945 41.945 42.544 -0.599 RESID 37 (L): H 8.224 8.224 8.283 -0.059 RESID 38 (T): N 113.723 113.723 114.961 -1.238 RESID 38 (T): HA 4.153 4.153 4.368 -0.215 RESID 38 (T): C 174.786 174.786 173.494 1.292 RESID 38 (T): CA 62.673 62.673 60.645 2.028 RESID 38 (T): CB 69.792 69.792 70.322 -0.530 RESID 38 (T): H 8.321 8.321 7.932 0.389 RESID 39 (Y): N 121.098 121.098 123.099 -2.001 RESID 39 (Y): C 175.992 175.992 176.532 -0.540 RESID 39 (Y): CA 58.083 58.083 57.584 0.499 RESID 39 (Y): CB 38.309 38.309 39.125 -0.816 RESID 39 (Y): H 7.920 7.920 8.634 -0.714 RESID 40 (T): N 113.380 113.380 114.228 -0.848 RESID 40 (T): C 174.356 174.356 174.621 -0.265 RESID 40 (T): CA 61.801 61.801 62.055 -0.254 RESID 40 (T): CB 69.965 69.965 69.668 0.297 RESID 40 (T): H 7.885 7.885 8.188 -0.303 RESID 41 (D): N 121.537 121.537 127.283 -5.746 RESID 41 (D): HA 4.468 4.468 4.657 -0.189 RESID 41 (D): C 176.338 176.338 176.403 -0.065 RESID 41 (D): CA 54.674 54.674 54.248 0.426 RESID 41 (D): CB 40.996 40.996 39.887 1.109 RESID 41 (D): H 8.184 8.184 8.641 -0.457 RESID 42 (R): N 119.745 119.745 121.592 -1.847 RESID 42 (R): HA 4.171 4.171 4.061 0.110 RESID 42 (R): C 175.906 175.906 175.815 0.091 RESID 42 (R): CA 56.644 56.644 57.493 -0.849 RESID 42 (R): CB 30.788 30.788 30.582 0.206 RESID 42 (R): H 7.997 7.997 7.793 0.204 RESID 43 (D): N 119.314 119.314 118.084 1.230 RESID 43 (D): HA 4.503 4.503 4.546 -0.043 RESID 43 (D): C 175.599 175.599 175.644 -0.045 RESID 43 (D): CA 54.368 54.368 54.088 0.280 RESID 43 (D): CB 41.071 41.071 41.401 -0.330 RESID 43 (D): H 8.181 8.181 8.138 0.043 RESID 44 (Y): N 120.178 120.178 119.616 0.562 RESID 44 (Y): HA 4.324 4.324 4.429 -0.105 RESID 44 (Y): C 175.321 175.321 176.321 -1.000 RESID 44 (Y): CA 58.553 58.553 59.081 -0.527 RESID 44 (Y): CB 38.614 38.614 39.034 -0.420 RESID 44 (Y): H 7.806 7.806 8.421 -0.615 RESID 45 (K): N 123.353 123.353 123.401 -0.048 RESID 45 (K): CA 55.745 55.745 55.062 0.683 RESID 45 (K): CB 33.789 33.789 34.784 -0.995 RESID 45 (K): H 7.731 7.731 8.319 -0.588 RESID 47 (C): N 125.060 125.060 120.788 4.272 RESID 47 (C): H 8.811 8.811 8.637 0.174 RESID 48 (E): C 178.473 178.473 175.146 3.327 RESID 49 (S): N 120.359 120.359 115.280 5.079 RESID 49 (S): C 172.276 172.276 172.361 -0.085 RESID 49 (S): CA 61.125 61.125 57.377 3.748 RESID 49 (S): CB 63.224 63.224 64.843 -1.619 RESID 49 (S): H 8.737 8.737 8.017 0.720 RESID 50 (Y): N 110.556 110.556 120.056 -9.500 RESID 50 (Y): C 175.624 175.624 175.479 0.145 RESID 50 (Y): CA 59.205 59.205 57.939 1.266 RESID 50 (Y): CB 38.197 38.197 41.245 -3.048 RESID 50 (Y): H 6.326 6.326 8.361 -2.035 RESID 51 (H): N 119.871 119.871 120.524 -0.653 RESID 51 (H): HA 3.757 3.757 4.542 -0.785 RESID 51 (H): C 176.588 176.588 175.999 0.589 RESID 51 (H): CA 59.323 59.323 58.130 1.193 RESID 51 (H): CB 27.514 27.514 30.316 -2.802 RESID 51 (H): H 5.890 5.890 8.621 -2.731 RESID 52 (K): N 122.505 122.505 119.911 2.594 RESID 52 (K): C 178.958 178.958 177.601 1.357 RESID 52 (K): CA 58.922 58.922 57.052 1.870 RESID 52 (K): CB 31.291 31.291 32.389 -1.098 RESID 52 (K): H 7.660 7.660 8.562 -0.902 RESID 53 (C): N 117.268 117.268 118.521 -1.253 RESID 53 (C): C 179.241 179.241 174.952 4.289 RESID 53 (C): CA 64.802 64.802 59.907 4.895 RESID 53 (C): CB 30.906 30.906 28.555 2.350 RESID 53 (C): H 8.256 8.256 8.006 0.250 RESID 54 (S): N 111.716 111.716 119.152 -7.436 RESID 54 (S): HA 3.839 3.839 4.494 -0.655 RESID 54 (S): C 175.922 175.922 173.912 2.010 RESID 54 (S): CA 60.263 60.263 59.527 0.736 RESID 54 (S): CB 64.120 64.120 63.239 0.881 RESID 54 (S): H 7.671 7.671 8.702 -1.031 RESID 55 (D): N 119.056 119.056 119.162 -0.106 RESID 55 (D): HA 4.295 4.295 4.387 -0.092 RESID 55 (D): C 178.101 178.101 175.538 2.563 RESID 55 (D): CA 57.387 57.387 55.286 2.100 RESID 55 (D): CB 40.315 40.315 39.534 0.781 RESID 55 (D): H 7.438 7.438 8.046 -0.608 RESID 56 (L): N 118.324 118.324 112.228 6.096 RESID 56 (L): HA 4.168 4.168 4.585 -0.417 RESID 56 (L): C 176.250 176.250 176.023 0.227 RESID 56 (L): CA 55.333 55.333 56.007 -0.674 RESID 56 (L): CB 43.173 43.173 43.015 0.158 RESID 56 (L): H 7.565 7.565 7.867 -0.302 RESID 57 (C): N 124.095 124.095 123.034 1.061 RESID 57 (C): HA 4.255 4.255 4.767 -0.512 RESID 57 (C): C 177.371 177.371 174.996 2.375 RESID 57 (C): CA 59.255 59.255 58.639 0.617 RESID 57 (C): CB 30.128 30.128 27.375 2.753 RESID 57 (C): H 7.265 7.265 8.278 -1.013 RESID 58 (Q): N 131.839 131.839 128.905 2.934 RESID 58 (Q): HA 3.923 3.923 4.103 -0.180 RESID 58 (Q): C 178.435 178.435 177.727 0.708 RESID 58 (Q): CA 59.288 59.288 58.229 1.059 RESID 58 (Q): CB 28.195 28.195 28.456 -0.261 RESID 58 (Q): H 9.451 9.451 9.049 0.402 RESID 59 (Y): N 124.026 124.026 120.264 3.762 RESID 59 (Y): HA 4.429 4.429 4.619 -0.190 RESID 59 (Y): C 178.722 178.722 176.933 1.789 RESID 59 (Y): CA 60.295 60.295 61.203 -0.908 RESID 59 (Y): CB 38.591 38.591 38.880 -0.290 RESID 59 (Y): H 8.699 8.699 8.213 0.486 RESID 60 (C): N 122.268 122.268 117.136 5.132 RESID 60 (C): HA 4.317 4.317 4.653 -0.336 RESID 60 (C): C 176.011 176.011 176.852 -0.841 RESID 60 (C): CA 64.499 64.499 61.249 3.250 RESID 60 (C): CB 30.203 30.203 25.942 4.261 RESID 60 (C): H 8.432 8.432 7.889 0.543 RESID 61 (R): N 116.449 116.449 119.175 -2.726 RESID 61 (R): HA 3.895 3.895 3.971 -0.076 RESID 61 (R): C 176.965 176.965 177.399 -0.434 RESID 61 (R): CA 58.336 58.336 58.657 -0.321 RESID 61 (R): CB 29.771 29.771 29.860 -0.089 RESID 61 (R): H 7.265 7.265 7.751 -0.486 RESID 62 (Y): N 117.341 117.341 115.969 1.372 RESID 62 (Y): HA 4.469 4.469 4.375 0.094 RESID 62 (Y): C 175.562 175.562 176.793 -1.231 RESID 62 (Y): CA 58.566 58.566 59.826 -1.260 RESID 62 (Y): CB 39.182 39.182 39.442 -0.260 RESID 62 (Y): H 7.259 7.259 7.431 -0.172 RESID 63 (Q): N 121.663 121.663 117.854 3.809 RESID 63 (Q): HA 4.210 4.210 4.561 -0.351 RESID 63 (Q): C 173.076 173.076 174.874 -1.798 RESID 63 (Q): CA 54.492 54.492 54.719 -0.227 RESID 63 (Q): CB 29.401 29.401 31.276 -1.875 RESID 63 (Q): H 7.856 7.856 7.905 -0.049 RESID 64 (K): N 127.668 127.668 125.423 2.245 RESID 64 (K): HA 4.301 4.301 4.147 0.154 RESID 64 (K): C 177.301 177.301 175.915 1.386 RESID 64 (K): CA 58.182 58.182 57.319 0.863 RESID 64 (K): CB 32.514 32.514 32.482 0.032 RESID 64 (K): H 8.204 8.204 8.636 -0.432 RESID 65 (D): N 131.040 131.040 124.783 6.257 RESID 65 (D): C 174.529 174.529 177.132 -2.603 RESID 65 (D): CA 53.232 53.232 53.760 -0.528 RESID 65 (D): CB 41.222 41.222 41.414 -0.192 RESID 65 (D): H 8.677 8.677 8.613 0.064 RESID 66 (L): N 125.688 125.688 120.892 4.796 RESID 66 (L): HA 4.088 4.088 4.019 0.069 RESID 66 (L): C 178.676 178.676 178.048 0.628 RESID 66 (L): CA 57.836 57.836 56.540 1.296 RESID 66 (L): CB 43.196 43.196 41.547 1.649 RESID 66 (L): H 8.733 8.733 8.055 0.678 RESID 67 (A): N 119.916 119.916 121.231 -1.315 RESID 67 (A): C 180.513 180.513 178.725 1.788 RESID 67 (A): CA 55.151 55.151 54.343 0.808 RESID 67 (A): CB 18.118 18.118 18.618 -0.500 RESID 67 (A): H 8.076 8.076 7.646 0.430 RESID 68 (I): N 119.735 119.735 117.163 2.572 RESID 68 (I): HA 3.659 3.659 3.767 -0.108 RESID 68 (I): C 177.647 177.647 176.506 1.141 RESID 68 (I): CA 63.267 63.267 62.860 0.407 RESID 68 (I): CB 37.338 37.338 37.298 0.040 RESID 68 (I): H 7.342 7.342 7.135 0.207 RESID 69 (H): N 119.542 119.542 121.199 -1.657 RESID 69 (H): HA 4.303 4.303 4.414 -0.111 RESID 69 (H): CA 59.224 59.224 56.161 3.063 RESID 69 (H): CB 28.569 28.569 30.222 -1.653 RESID 69 (H): H 6.608 6.608 8.221 -1.613 RESID 84 (G): C 174.391 174.391 174.225 0.166 RESID 84 (G): CA 45.472 45.472 44.354 1.118 RESID 85 (T): N 112.734 112.734 113.489 -0.755 RESID 85 (T): C 175.056 175.056 176.048 -0.992 RESID 85 (T): CA 61.980 61.980 61.893 0.087 RESID 85 (T): CB 69.868 69.868 69.395 0.473 RESID 85 (T): H 8.012 8.012 8.069 -0.057 RESID 86 (G): N 111.173 111.173 109.254 1.919 RESID 86 (G): C 172.909 172.909 172.973 -0.064 RESID 86 (G): CA 45.268 45.268 45.477 -0.209 RESID 86 (G): H 8.276 8.276 8.670 -0.394 N HA C CA CB H RESID 5 (V): -0.503 -0.112 ----- -0.677 0.175 -0.084 RESID 6 (P): ----- -0.030 -0.862 -1.086 -0.122 ----- RESID 7 (Y): 1.851 -0.136 ----- -1.268 0.010 -0.452 RESID 8 (P): ----- -0.169 0.264 -0.330 -0.472 ----- RESID 9 (D): 3.288 -0.059 ----- -1.952 1.976 -0.261 RESID 10 (P): ----- 0.055 -0.727 -0.588 0.177 ----- RESID 11 (L): 3.991 0.041 0.653 -0.335 0.430 0.697 RESID 12 (E): 8.055 0.345 ----- -1.236 2.263 -0.106 RESID 13 (P): ----- -0.140 -0.909 0.594 -0.402 ----- RESID 14 (R): -2.289 0.071 ----- -1.482 0.207 -0.321 RESID 15 (G): 3.678 ----- -0.434 -0.120 ----- 0.070 RESID 16 (G): 0.228 ----- -1.542 -0.007 ----- -0.756 RESID 17 (K): -1.205 0.242 -0.761 -3.038 5.101 -0.725 RESID 18 (H): 2.124 ----- -0.145 -1.234 0.186 ----- RESID 19 (I): 9.364 0.077 -0.244 -0.866 2.929 0.481 RESID 20 (C): 0.447 0.413 -1.031 -1.203 2.542 -0.373 RESID 21 (A): 6.210 0.026 0.475 0.239 0.814 -0.013 RESID 22 (I): 2.689 -0.261 -0.047 0.927 -2.000 0.719 RESID 23 (C): -2.820 ----- 0.227 -1.088 4.077 -1.034 RESID 24 (G): 4.478 ----- -0.707 -0.347 ----- -1.007 RESID 25 (N): 2.206 -0.303 0.238 -1.155 0.736 -0.690 RESID 26 (N): 0.777 -0.172 0.698 0.150 -0.542 0.126 RESID 27 (A): 3.303 ----- 2.343 1.665 1.793 -0.088 RESID 28 (E): -4.878 -0.211 1.269 1.178 0.004 0.540 RESID 29 (D): -3.977 -0.061 -0.723 1.346 0.617 -0.356 RESID 30 (Y): -4.411 ----- ----- -0.846 4.069 -0.770 RESID 31 (K): ----- ----- 0.837 ----- ----- ----- RESID 32 (H): -1.693 -0.755 -3.092 -3.050 3.035 -0.551 RESID 33 (T): -2.290 0.244 0.182 -3.887 0.558 -0.244 RESID 34 (D): 0.290 0.137 -1.767 -3.195 0.069 -0.280 RESID 35 (M): 3.036 0.099 -1.722 -2.369 0.042 -0.038 RESID 36 (D): 3.691 -0.150 0.916 0.045 0.647 0.492 RESID 37 (L): -0.013 -0.108 0.099 -0.086 -0.599 -0.059 RESID 38 (T): -1.238 -0.215 1.292 2.028 -0.530 0.389 RESID 39 (Y): -2.001 ----- -0.540 0.499 -0.816 -0.714 RESID 40 (T): -0.848 ----- -0.265 -0.254 0.297 -0.303 RESID 41 (D): -5.746 -0.189 -0.065 0.426 1.109 -0.457 RESID 42 (R): -1.847 0.110 0.091 -0.849 0.206 0.204 RESID 43 (D): 1.230 -0.043 -0.045 0.280 -0.330 0.043 RESID 44 (Y): 0.562 -0.105 -1.000 -0.527 -0.420 -0.615 RESID 45 (K): -0.048 ----- ----- 0.683 -0.995 -0.588 RESID 47 (C): 4.272 ----- ----- ----- ----- 0.174 RESID 48 (E): ----- ----- 3.327 ----- ----- ----- RESID 49 (S): 5.079 ----- -0.085 3.748 -1.619 0.720 RESID 50 (Y): -9.500 ----- 0.145 1.266 -3.048 -2.035 RESID 51 (H): -0.653 -0.785 0.589 1.193 -2.802 -2.731 RESID 52 (K): 2.594 ----- 1.357 1.870 -1.098 -0.902 RESID 53 (C): -1.253 ----- 4.289 4.895 2.350 0.250 RESID 54 (S): -7.436 -0.655 2.010 0.736 0.881 -1.031 RESID 55 (D): -0.106 -0.092 2.563 2.100 0.781 -0.608 RESID 56 (L): 6.096 -0.417 0.227 -0.674 0.158 -0.302 RESID 57 (C): 1.061 -0.512 2.375 0.617 2.753 -1.013 RESID 58 (Q): 2.934 -0.180 0.708 1.059 -0.261 0.402 RESID 59 (Y): 3.762 -0.190 1.789 -0.908 -0.290 0.486 RESID 60 (C): 5.132 -0.336 -0.841 3.250 4.261 0.543 RESID 61 (R): -2.726 -0.076 -0.434 -0.321 -0.089 -0.486 RESID 62 (Y): 1.372 0.094 -1.231 -1.260 -0.260 -0.172 RESID 63 (Q): 3.809 -0.351 -1.798 -0.227 -1.875 -0.049 RESID 64 (K): 2.245 0.154 1.386 0.863 0.032 -0.432 RESID 65 (D): 6.257 ----- -2.603 -0.528 -0.192 0.064 RESID 66 (L): 4.796 0.069 0.628 1.296 1.649 0.678 RESID 67 (A): -1.315 ----- 1.788 0.808 -0.500 0.430 RESID 68 (I): 2.572 -0.108 1.141 0.407 0.040 0.207 RESID 69 (H): -1.657 -0.111 ----- 3.063 -1.653 -1.613 RESID 84 (G): ----- ----- 0.166 1.118 ----- ----- RESID 85 (T): -0.755 ----- -0.992 0.087 0.473 -0.057 RESID 86 (G): 1.919 ----- -0.064 -0.209 ----- -0.394 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 60 Average Difference: -0.903 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 56 Average Difference: 0.081 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 1.354 ppm Count: 59 Average Difference: -0.165 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 65 Average Difference: -0.019 +/- 1.581 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 60 Average Difference: -0.431 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 59 Average Difference: 0.254 +/- 0.660 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.391 4.391 4.463 -0.072 RESID 4 (P): C 176.097 176.097 176.449 -0.352 RESID 4 (P): CA 62.965 62.965 62.892 0.073 RESID 4 (P): CB 31.902 31.902 32.364 -0.462 RESID 5 (V): N 121.993 121.993 122.964 -0.971 RESID 5 (V): HA 4.341 4.341 4.283 0.058 RESID 5 (V): CA 59.763 59.763 61.056 -1.293 RESID 5 (V): CB 32.567 32.567 33.243 -0.676 RESID 5 (V): H 8.149 8.149 8.489 -0.340 RESID 6 (P): HA 4.256 4.256 4.298 -0.042 RESID 6 (P): C 176.167 176.167 176.423 -0.256 RESID 6 (P): CA 63.138 63.138 63.817 -0.679 RESID 6 (P): CB 31.877 31.877 31.822 0.055 RESID 7 (Y): N 121.107 121.107 119.618 1.489 RESID 7 (Y): HA 4.443 4.443 4.304 0.139 RESID 7 (Y): CA 55.602 55.602 56.738 -1.136 RESID 7 (Y): CB 38.212 38.212 37.461 0.751 RESID 7 (Y): H 7.945 7.945 8.109 -0.164 RESID 8 (P): HA 4.288 4.288 4.586 -0.298 RESID 8 (P): C 176.122 176.122 175.698 0.424 RESID 8 (P): CA 62.983 62.983 62.454 0.529 RESID 8 (P): CB 31.913 31.913 32.473 -0.560 RESID 9 (D): N 122.332 122.332 119.182 3.150 RESID 9 (D): HA 4.466 4.466 4.676 -0.210 RESID 9 (D): CA 52.317 52.317 52.518 -0.201 RESID 9 (D): CB 41.371 41.371 39.727 1.644 RESID 9 (D): H 8.204 8.204 8.401 -0.197 RESID 10 (P): HA 4.309 4.309 4.305 0.004 RESID 10 (P): C 177.003 177.003 177.251 -0.248 RESID 10 (P): CA 63.635 63.635 64.322 -0.687 RESID 10 (P): CB 32.207 32.207 31.759 0.449 RESID 11 (L): N 120.566 120.566 116.975 3.591 RESID 11 (L): HA 4.221 4.221 4.172 0.049 RESID 11 (L): C 177.277 177.277 176.861 0.416 RESID 11 (L): CA 54.938 54.938 55.417 -0.479 RESID 11 (L): CB 41.908 41.908 41.971 -0.063 RESID 11 (L): H 8.295 8.295 7.534 0.761 RESID 12 (E): N 122.415 122.415 115.814 6.601 RESID 12 (E): HA 4.384 4.384 4.058 0.326 RESID 12 (E): CA 54.384 54.384 55.908 -1.524 RESID 12 (E): CB 29.988 29.988 27.927 2.061 RESID 12 (E): H 7.857 7.857 7.788 0.069 RESID 13 (P): HA 4.249 4.249 4.363 -0.114 RESID 13 (P): C 177.132 177.132 177.216 -0.084 RESID 13 (P): CA 63.458 63.458 63.111 0.347 RESID 13 (P): CB 31.862 31.862 32.312 -0.450 RESID 14 (R): N 121.214 121.214 122.002 -0.788 RESID 14 (R): HA 4.159 4.159 4.128 0.031 RESID 14 (R): CA 56.162 56.162 56.755 -0.593 RESID 14 (R): CB 30.632 30.632 30.310 0.322 RESID 14 (R): H 8.337 8.337 8.501 -0.164 RESID 15 (G): N 109.686 109.686 106.959 2.727 RESID 15 (G): C 174.130 174.130 173.921 0.209 RESID 15 (G): CA 45.312 45.312 44.271 1.041 RESID 15 (G): H 8.280 8.280 7.670 0.610 RESID 16 (G): N 108.011 108.011 106.504 1.507 RESID 16 (G): C 172.056 172.056 175.484 -3.428 RESID 16 (G): CA 44.895 44.895 44.362 0.533 RESID 16 (G): H 7.764 7.764 8.304 -0.540 RESID 17 (K): N 117.049 117.049 124.793 -7.744 RESID 17 (K): HA 4.135 4.135 4.007 0.128 RESID 17 (K): C 175.259 175.259 177.233 -1.974 RESID 17 (K): CA 53.914 53.914 58.188 -4.274 RESID 17 (K): CB 35.219 35.219 32.155 3.064 RESID 17 (K): H 7.347 7.347 8.345 -0.998 RESID 18 (H): N 120.426 120.426 115.283 5.143 RESID 18 (H): C 175.419 175.419 174.968 0.451 RESID 18 (H): CA 57.086 57.086 57.741 -0.655 RESID 18 (H): CB 30.492 30.492 30.303 0.189 RESID 19 (I): N 126.193 126.193 117.486 8.707 RESID 19 (I): HA 4.454 4.454 4.605 -0.151 RESID 19 (I): C 175.138 175.138 175.425 -0.287 RESID 19 (I): CA 59.189 59.189 58.430 0.759 RESID 19 (I): CB 41.816 41.816 37.359 4.457 RESID 19 (I): H 8.180 8.180 7.237 0.943 RESID 20 (C): N 127.805 127.805 126.427 1.378 RESID 20 (C): HA 4.915 4.915 4.512 0.403 RESID 20 (C): C 174.996 174.996 175.958 -0.962 RESID 20 (C): CA 57.370 57.370 58.605 -1.235 RESID 20 (C): CB 32.008 32.008 29.407 2.600 RESID 20 (C): H 8.382 8.382 8.814 -0.432 RESID 21 (A): N 135.406 135.406 129.513 5.893 RESID 21 (A): HA 4.162 4.162 4.159 0.003 RESID 21 (A): C 177.885 177.885 177.308 0.577 RESID 21 (A): CA 54.492 54.492 54.286 0.206 RESID 21 (A): CB 19.625 19.625 18.835 0.790 RESID 21 (A): H 8.742 8.742 8.794 -0.052 RESID 22 (I): N 119.063 119.063 115.703 3.360 RESID 22 (I): HA 3.861 3.861 4.205 -0.344 RESID 22 (I): C 176.914 176.914 176.822 0.092 RESID 22 (I): CA 63.218 63.218 62.676 0.542 RESID 22 (I): CB 37.371 37.371 39.522 -2.151 RESID 22 (I): H 8.150 8.150 7.482 0.668 RESID 23 (C): N 114.362 114.362 116.317 -1.955 RESID 23 (C): C 176.216 176.216 176.064 0.152 RESID 23 (C): CA 57.878 57.878 59.534 -1.656 RESID 23 (C): CB 30.456 30.456 26.441 4.015 RESID 23 (C): H 7.238 7.238 8.237 -0.999 RESID 24 (G): N 111.898 111.898 106.905 4.993 RESID 24 (G): C 173.367 173.367 174.185 -0.818 RESID 24 (G): CA 46.222 46.222 46.951 -0.729 RESID 24 (G): H 7.566 7.566 8.517 -0.951 RESID 25 (N): N 117.684 117.684 113.607 4.077 RESID 25 (N): HA 4.763 4.763 5.143 -0.380 RESID 25 (N): C 174.631 174.631 174.648 -0.017 RESID 25 (N): CA 51.901 51.901 52.271 -0.370 RESID 25 (N): CB 40.666 40.666 38.882 1.784 RESID 25 (N): H 7.781 7.781 8.535 -0.754 RESID 26 (N): N 118.294 118.294 117.699 0.595 RESID 26 (N): HA 4.570 4.570 4.789 -0.219 RESID 26 (N): C 175.502 175.502 175.359 0.143 RESID 26 (N): CA 53.980 53.980 54.084 -0.104 RESID 26 (N): CB 38.066 38.066 38.722 -0.656 RESID 26 (N): H 8.562 8.562 8.609 -0.047 RESID 27 (A): N 126.538 126.538 122.878 3.660 RESID 27 (A): C 177.920 177.920 175.921 1.999 RESID 27 (A): CA 53.567 53.567 52.395 1.172 RESID 27 (A): CB 18.852 18.852 16.738 2.114 RESID 27 (A): H 8.217 8.217 8.407 -0.190 RESID 28 (E): N 112.911 112.911 117.172 -4.261 RESID 28 (E): HA 4.099 4.099 4.311 -0.212 RESID 28 (E): C 177.423 177.423 175.016 2.407 RESID 28 (E): CA 57.783 57.783 56.342 1.441 RESID 28 (E): CB 30.926 30.926 31.512 -0.585 RESID 28 (E): H 8.608 8.608 8.345 0.263 RESID 29 (D): N 116.209 116.209 120.347 -4.138 RESID 29 (D): HA 4.434 4.434 4.447 -0.013 RESID 29 (D): C 174.486 174.486 174.512 -0.026 RESID 29 (D): CA 55.349 55.349 53.095 2.254 RESID 29 (D): CB 42.596 42.596 41.906 0.690 RESID 29 (D): H 7.272 7.272 7.582 -0.310 RESID 30 (Y): N 116.344 116.344 120.161 -3.817 RESID 30 (Y): CA 57.018 57.018 58.267 -1.249 RESID 30 (Y): CB 43.459 43.459 39.247 4.212 RESID 30 (Y): H 7.281 7.281 8.133 -0.852 RESID 31 (K): C 177.018 177.018 176.374 0.644 RESID 32 (H): N 116.170 116.170 118.696 -2.526 RESID 32 (H): HA 3.802 3.802 4.512 -0.710 RESID 32 (H): C 173.979 173.979 176.918 -2.939 RESID 32 (H): CA 55.136 55.136 59.856 -4.721 RESID 32 (H): CB 33.128 33.128 30.266 2.862 RESID 32 (H): H 7.691 7.691 8.682 -0.991 RESID 33 (T): N 108.605 108.605 111.006 -2.401 RESID 33 (T): HA 4.424 4.424 4.215 0.209 RESID 33 (T): C 175.107 175.107 175.071 0.036 RESID 33 (T): CA 60.218 60.218 63.745 -3.527 RESID 33 (T): CB 69.476 69.476 69.193 0.283 RESID 33 (T): H 8.051 8.051 8.226 -0.175 RESID 34 (D): N 121.404 121.404 120.168 1.236 RESID 34 (D): HA 4.590 4.590 4.511 0.079 RESID 34 (D): C 175.334 175.334 177.219 -1.885 RESID 34 (D): CA 53.564 53.564 56.385 -2.821 RESID 34 (D): CB 40.420 40.420 40.657 -0.237 RESID 34 (D): H 7.973 7.973 8.307 -0.334 RESID 35 (M): N 119.898 119.898 116.175 3.723 RESID 35 (M): HA 4.398 4.398 4.325 0.073 RESID 35 (M): C 174.846 174.846 176.798 -1.952 RESID 35 (M): CA 55.631 55.631 56.421 -0.790 RESID 35 (M): CB 33.382 33.382 32.930 0.452 RESID 35 (M): H 7.585 7.585 7.540 0.045 RESID 36 (D): N 123.631 123.631 119.733 3.898 RESID 36 (D): HA 4.486 4.486 4.628 -0.142 RESID 36 (D): C 176.456 176.456 175.805 0.651 RESID 36 (D): CA 54.279 54.279 53.820 0.459 RESID 36 (D): CB 41.156 41.156 41.312 -0.156 RESID 36 (D): H 8.360 8.360 7.862 0.498 RESID 37 (L): N 123.812 123.812 124.252 -0.440 RESID 37 (L): HA 4.303 4.303 4.420 -0.117 RESID 37 (L): C 177.554 177.554 176.704 0.850 RESID 37 (L): CA 55.317 55.317 55.119 0.198 RESID 37 (L): CB 41.945 41.945 42.286 -0.341 RESID 37 (L): H 8.224 8.224 8.412 -0.188 RESID 38 (T): N 113.723 113.723 112.066 1.657 RESID 38 (T): HA 4.153 4.153 4.497 -0.344 RESID 38 (T): C 174.786 174.786 174.488 0.298 RESID 38 (T): CA 62.673 62.673 60.688 1.984 RESID 38 (T): CB 69.792 69.792 71.129 -1.337 RESID 38 (T): H 8.321 8.321 7.867 0.454 RESID 39 (Y): N 121.098 121.098 121.606 -0.508 RESID 39 (Y): C 175.992 175.992 176.394 -0.402 RESID 39 (Y): CA 58.083 58.083 60.055 -1.972 RESID 39 (Y): CB 38.309 38.309 38.881 -0.572 RESID 39 (Y): H 7.920 7.920 9.103 -1.183 RESID 40 (T): N 113.380 113.380 108.502 4.878 RESID 40 (T): C 174.356 174.356 173.538 0.818 RESID 40 (T): CA 61.801 61.801 59.858 1.943 RESID 40 (T): CB 69.965 69.965 72.266 -2.301 RESID 40 (T): H 7.885 7.885 7.318 0.567 RESID 41 (D): N 121.537 121.537 122.076 -0.539 RESID 41 (D): HA 4.468 4.468 4.932 -0.464 RESID 41 (D): C 176.338 176.338 175.720 0.618 RESID 41 (D): CA 54.674 54.674 54.202 0.472 RESID 41 (D): CB 40.996 40.996 40.025 0.971 RESID 41 (D): H 8.184 8.184 8.655 -0.471 RESID 42 (R): N 119.745 119.745 118.649 1.096 RESID 42 (R): HA 4.171 4.171 4.578 -0.407 RESID 42 (R): C 175.906 175.906 174.728 1.178 RESID 42 (R): CA 56.644 56.644 55.163 1.481 RESID 42 (R): CB 30.788 30.788 33.120 -2.332 RESID 42 (R): H 7.997 7.997 7.182 0.815 RESID 43 (D): N 119.314 119.314 123.698 -4.384 RESID 43 (D): HA 4.503 4.503 4.541 -0.038 RESID 43 (D): C 175.599 175.599 176.964 -1.365 RESID 43 (D): CA 54.368 54.368 54.601 -0.233 RESID 43 (D): CB 41.071 41.071 41.876 -0.805 RESID 43 (D): H 8.181 8.181 8.538 -0.357 RESID 44 (Y): N 120.178 120.178 120.988 -0.810 RESID 44 (Y): HA 4.324 4.324 4.300 0.024 RESID 44 (Y): C 175.321 175.321 176.785 -1.464 RESID 44 (Y): CA 58.553 58.553 59.969 -1.416 RESID 44 (Y): CB 38.614 38.614 38.834 -0.220 RESID 44 (Y): H 7.806 7.806 8.317 -0.511 RESID 45 (K): N 123.353 123.353 118.777 4.576 RESID 45 (K): CA 55.745 55.745 55.950 -0.205 RESID 45 (K): CB 33.789 33.789 33.654 0.135 RESID 45 (K): H 7.731 7.731 7.830 -0.099 RESID 47 (C): N 125.060 125.060 122.755 2.305 RESID 47 (C): H 8.811 8.811 8.616 0.195 RESID 48 (E): C 178.473 178.473 175.146 3.327 RESID 49 (S): N 120.359 120.359 115.676 4.683 RESID 49 (S): C 172.276 172.276 172.506 -0.230 RESID 49 (S): CA 61.125 61.125 57.978 3.147 RESID 49 (S): CB 63.224 63.224 64.946 -1.722 RESID 49 (S): H 8.737 8.737 8.070 0.667 RESID 50 (Y): N 110.556 110.556 119.453 -8.897 RESID 50 (Y): C 175.624 175.624 174.453 1.171 RESID 50 (Y): CA 59.205 59.205 57.924 1.281 RESID 50 (Y): CB 38.197 38.197 40.709 -2.511 RESID 50 (Y): H 6.326 6.326 8.132 -1.806 RESID 51 (H): N 119.871 119.871 119.940 -0.069 RESID 51 (H): HA 3.757 3.757 4.443 -0.686 RESID 51 (H): C 176.588 176.588 176.344 0.244 RESID 51 (H): CA 59.323 59.323 58.318 1.005 RESID 51 (H): CB 27.514 27.514 30.378 -2.864 RESID 51 (H): H 5.890 5.890 8.786 -2.896 RESID 52 (K): N 122.505 122.505 119.648 2.857 RESID 52 (K): C 178.958 178.958 177.344 1.614 RESID 52 (K): CA 58.922 58.922 57.290 1.632 RESID 52 (K): CB 31.291 31.291 32.589 -1.298 RESID 52 (K): H 7.660 7.660 8.271 -0.611 RESID 53 (C): N 117.268 117.268 117.588 -0.320 RESID 53 (C): C 179.241 179.241 175.797 3.444 RESID 53 (C): CA 64.802 64.802 60.282 4.520 RESID 53 (C): CB 30.906 30.906 28.545 2.361 RESID 53 (C): H 8.256 8.256 8.266 -0.010 RESID 54 (S): N 111.716 111.716 120.551 -8.835 RESID 54 (S): HA 3.839 3.839 4.504 -0.665 RESID 54 (S): C 175.922 175.922 174.380 1.542 RESID 54 (S): CA 60.263 60.263 59.651 0.612 RESID 54 (S): CB 64.120 64.120 63.452 0.668 RESID 54 (S): H 7.671 7.671 8.750 -1.079 RESID 55 (D): N 119.056 119.056 119.594 -0.538 RESID 55 (D): HA 4.295 4.295 4.424 -0.129 RESID 55 (D): C 178.101 178.101 174.915 3.186 RESID 55 (D): CA 57.387 57.387 55.081 2.306 RESID 55 (D): CB 40.315 40.315 39.243 1.072 RESID 55 (D): H 7.438 7.438 8.475 -1.037 RESID 56 (L): N 118.324 118.324 111.859 6.465 RESID 56 (L): HA 4.168 4.168 4.567 -0.399 RESID 56 (L): C 176.250 176.250 176.031 0.219 RESID 56 (L): CA 55.333 55.333 55.637 -0.304 RESID 56 (L): CB 43.173 43.173 42.620 0.553 RESID 56 (L): H 7.565 7.565 7.797 -0.232 RESID 57 (C): N 124.095 124.095 123.367 0.728 RESID 57 (C): HA 4.255 4.255 4.692 -0.437 RESID 57 (C): C 177.371 177.371 175.217 2.154 RESID 57 (C): CA 59.255 59.255 58.941 0.315 RESID 57 (C): CB 30.128 30.128 27.904 2.224 RESID 57 (C): H 7.265 7.265 7.817 -0.552 RESID 58 (Q): N 131.839 131.839 128.142 3.697 RESID 58 (Q): HA 3.923 3.923 4.036 -0.113 RESID 58 (Q): C 178.435 178.435 177.480 0.955 RESID 58 (Q): CA 59.288 59.288 58.258 1.030 RESID 58 (Q): CB 28.195 28.195 28.285 -0.090 RESID 58 (Q): H 9.451 9.451 8.982 0.469 RESID 59 (Y): N 124.026 124.026 119.826 4.200 RESID 59 (Y): HA 4.429 4.429 4.565 -0.136 RESID 59 (Y): C 178.722 178.722 177.422 1.300 RESID 59 (Y): CA 60.295 60.295 61.046 -0.751 RESID 59 (Y): CB 38.591 38.591 38.238 0.353 RESID 59 (Y): H 8.699 8.699 8.039 0.660 RESID 60 (C): N 122.268 122.268 116.444 5.824 RESID 60 (C): HA 4.317 4.317 4.681 -0.364 RESID 60 (C): C 176.011 176.011 176.375 -0.364 RESID 60 (C): CA 64.499 64.499 60.980 3.519 RESID 60 (C): CB 30.203 30.203 25.865 4.338 RESID 60 (C): H 8.432 8.432 7.875 0.557 RESID 61 (R): N 116.449 116.449 119.002 -2.553 RESID 61 (R): HA 3.895 3.895 4.008 -0.113 RESID 61 (R): C 176.965 176.965 177.613 -0.648 RESID 61 (R): CA 58.336 58.336 58.719 -0.383 RESID 61 (R): CB 29.771 29.771 30.041 -0.270 RESID 61 (R): H 7.265 7.265 7.525 -0.260 RESID 62 (Y): N 117.341 117.341 116.082 1.259 RESID 62 (Y): HA 4.469 4.469 4.433 0.036 RESID 62 (Y): C 175.562 175.562 176.832 -1.270 RESID 62 (Y): CA 58.566 58.566 59.819 -1.252 RESID 62 (Y): CB 39.182 39.182 39.772 -0.590 RESID 62 (Y): H 7.259 7.259 7.553 -0.294 RESID 63 (Q): N 121.663 121.663 118.000 3.663 RESID 63 (Q): HA 4.210 4.210 4.577 -0.367 RESID 63 (Q): C 173.076 173.076 174.886 -1.810 RESID 63 (Q): CA 54.492 54.492 54.776 -0.284 RESID 63 (Q): CB 29.401 29.401 31.383 -1.982 RESID 63 (Q): H 7.856 7.856 7.885 -0.029 RESID 64 (K): N 127.668 127.668 125.547 2.121 RESID 64 (K): HA 4.301 4.301 4.168 0.133 RESID 64 (K): C 177.301 177.301 175.927 1.374 RESID 64 (K): CA 58.182 58.182 57.255 0.927 RESID 64 (K): CB 32.514 32.514 32.506 0.008 RESID 64 (K): H 8.204 8.204 8.681 -0.477 RESID 65 (D): N 131.040 131.040 124.568 6.472 RESID 65 (D): C 174.529 174.529 177.159 -2.630 RESID 65 (D): CA 53.232 53.232 53.810 -0.578 RESID 65 (D): CB 41.222 41.222 41.552 -0.330 RESID 65 (D): H 8.677 8.677 8.571 0.106 RESID 66 (L): N 125.688 125.688 120.670 5.018 RESID 66 (L): HA 4.088 4.088 4.010 0.078 RESID 66 (L): C 178.676 178.676 177.587 1.089 RESID 66 (L): CA 57.836 57.836 56.296 1.540 RESID 66 (L): CB 43.196 43.196 41.523 1.673 RESID 66 (L): H 8.733 8.733 7.936 0.797 RESID 67 (A): N 119.916 119.916 121.268 -1.352 RESID 67 (A): C 180.513 180.513 178.663 1.850 RESID 67 (A): CA 55.151 55.151 54.287 0.864 RESID 67 (A): CB 18.118 18.118 18.834 -0.716 RESID 67 (A): H 8.076 8.076 7.691 0.385 RESID 68 (I): N 119.735 119.735 116.101 3.634 RESID 68 (I): HA 3.659 3.659 3.672 -0.013 RESID 68 (I): C 177.647 177.647 176.236 1.411 RESID 68 (I): CA 63.267 63.267 63.547 -0.280 RESID 68 (I): CB 37.338 37.338 37.441 -0.103 RESID 68 (I): H 7.342 7.342 7.164 0.178 RESID 69 (H): N 119.542 119.542 119.589 -0.047 RESID 69 (H): HA 4.303 4.303 4.410 -0.107 RESID 69 (H): CA 59.224 59.224 56.846 2.378 RESID 69 (H): CB 28.569 28.569 30.723 -2.154 RESID 69 (H): H 6.608 6.608 8.193 -1.585 RESID 84 (G): C 174.391 174.391 174.889 -0.498 RESID 84 (G): CA 45.472 45.472 45.738 -0.266 RESID 85 (T): N 112.734 112.734 112.420 0.314 RESID 85 (T): C 175.056 175.056 176.415 -1.359 RESID 85 (T): CA 61.980 61.980 62.862 -0.882 RESID 85 (T): CB 69.868 69.868 69.183 0.685 RESID 85 (T): H 8.012 8.012 7.872 0.140 RESID 86 (G): N 111.173 111.173 109.652 1.521 RESID 86 (G): C 172.909 172.909 174.454 -1.545 RESID 86 (G): CA 45.268 45.268 45.715 -0.447 RESID 86 (G): H 8.276 8.276 8.394 -0.118 N HA C CA CB H RESID 5 (V): -0.971 0.058 ----- -1.293 -0.676 -0.340 RESID 6 (P): ----- -0.042 -0.256 -0.679 0.055 ----- RESID 7 (Y): 1.489 0.139 ----- -1.136 0.751 -0.164 RESID 8 (P): ----- -0.298 0.424 0.529 -0.560 ----- RESID 9 (D): 3.150 -0.210 ----- -0.201 1.644 -0.197 RESID 10 (P): ----- 0.004 -0.248 -0.687 0.449 ----- RESID 11 (L): 3.591 0.049 0.416 -0.479 -0.063 0.761 RESID 12 (E): 6.601 0.326 ----- -1.524 2.061 0.069 RESID 13 (P): ----- -0.114 -0.084 0.347 -0.450 ----- RESID 14 (R): -0.788 0.031 ----- -0.593 0.322 -0.164 RESID 15 (G): 2.727 ----- 0.209 1.041 ----- 0.610 RESID 16 (G): 1.507 ----- -3.428 0.533 ----- -0.540 RESID 17 (K): -7.744 0.128 -1.974 -4.274 3.064 -0.998 RESID 18 (H): 5.143 ----- 0.451 -0.655 0.189 ----- RESID 19 (I): 8.707 -0.151 -0.287 0.759 4.457 0.943 RESID 20 (C): 1.378 0.403 -0.962 -1.235 2.600 -0.432 RESID 21 (A): 5.893 0.003 0.577 0.206 0.790 -0.052 RESID 22 (I): 3.360 -0.344 0.092 0.542 -2.151 0.668 RESID 23 (C): -1.955 ----- 0.152 -1.656 4.015 -0.999 RESID 24 (G): 4.993 ----- -0.818 -0.729 ----- -0.951 RESID 25 (N): 4.077 -0.380 -0.017 -0.370 1.784 -0.754 RESID 26 (N): 0.595 -0.219 0.143 -0.104 -0.656 -0.047 RESID 27 (A): 3.660 ----- 1.999 1.172 2.114 -0.190 RESID 28 (E): -4.261 -0.212 2.407 1.441 -0.585 0.263 RESID 29 (D): -4.138 -0.013 -0.026 2.254 0.690 -0.310 RESID 30 (Y): -3.817 ----- ----- -1.249 4.212 -0.852 RESID 31 (K): ----- ----- 0.644 ----- ----- ----- RESID 32 (H): -2.526 -0.710 -2.939 -4.721 2.862 -0.991 RESID 33 (T): -2.401 0.209 0.036 -3.527 0.283 -0.175 RESID 34 (D): 1.236 0.079 -1.885 -2.821 -0.237 -0.334 RESID 35 (M): 3.723 0.073 -1.952 -0.790 0.452 0.045 RESID 36 (D): 3.898 -0.142 0.651 0.459 -0.156 0.498 RESID 37 (L): -0.440 -0.117 0.850 0.198 -0.341 -0.188 RESID 38 (T): 1.657 -0.344 0.298 1.984 -1.337 0.454 RESID 39 (Y): -0.508 ----- -0.402 -1.972 -0.572 -1.183 RESID 40 (T): 4.878 ----- 0.818 1.943 -2.301 0.567 RESID 41 (D): -0.539 -0.464 0.618 0.472 0.971 -0.471 RESID 42 (R): 1.096 -0.407 1.178 1.481 -2.332 0.815 RESID 43 (D): -4.384 -0.038 -1.365 -0.233 -0.805 -0.357 RESID 44 (Y): -0.810 0.024 -1.464 -1.416 -0.220 -0.511 RESID 45 (K): 4.576 ----- ----- -0.205 0.135 -0.099 RESID 47 (C): 2.305 ----- ----- ----- ----- 0.195 RESID 48 (E): ----- ----- 3.327 ----- ----- ----- RESID 49 (S): 4.683 ----- -0.230 3.147 -1.722 0.667 RESID 50 (Y): -8.897 ----- 1.171 1.281 -2.511 -1.806 RESID 51 (H): -0.069 -0.686 0.244 1.005 -2.864 -2.896 RESID 52 (K): 2.857 ----- 1.614 1.632 -1.298 -0.611 RESID 53 (C): -0.320 ----- 3.444 4.520 2.361 -0.010 RESID 54 (S): -8.835 -0.665 1.542 0.612 0.668 -1.079 RESID 55 (D): -0.538 -0.129 3.186 2.306 1.072 -1.037 RESID 56 (L): 6.465 -0.399 0.219 -0.304 0.553 -0.232 RESID 57 (C): 0.728 -0.437 2.154 0.315 2.224 -0.552 RESID 58 (Q): 3.697 -0.113 0.955 1.030 -0.090 0.469 RESID 59 (Y): 4.200 -0.136 1.300 -0.751 0.353 0.660 RESID 60 (C): 5.824 -0.364 -0.364 3.519 4.338 0.557 RESID 61 (R): -2.553 -0.113 -0.648 -0.383 -0.270 -0.260 RESID 62 (Y): 1.259 0.036 -1.270 -1.252 -0.590 -0.294 RESID 63 (Q): 3.663 -0.367 -1.810 -0.284 -1.982 -0.029 RESID 64 (K): 2.121 0.133 1.374 0.927 0.008 -0.477 RESID 65 (D): 6.472 ----- -2.630 -0.578 -0.330 0.106 RESID 66 (L): 5.018 0.078 1.089 1.540 1.673 0.797 RESID 67 (A): -1.352 ----- 1.850 0.864 -0.716 0.385 RESID 68 (I): 3.634 -0.013 1.411 -0.280 -0.103 0.178 RESID 69 (H): -0.047 -0.107 ----- 2.378 -2.154 -1.585 RESID 84 (G): ----- ----- -0.498 -0.266 ----- ----- RESID 85 (T): 0.314 ----- -1.359 -0.882 0.685 0.140 RESID 86 (G): 1.521 ----- -1.545 -0.447 ----- -0.118 DATA CS_STAT_INFO N RMS: 3.920 ppm Count: 60 Average Difference: -1.247 +/- 3.748 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 56 Average Difference: 0.123 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 1.454 ppm Count: 59 Average Difference: -0.136 +/- 1.460 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 65 Average Difference: -0.039 +/- 1.636 ppm DATA CS_STAT_INFO CB RMS: 1.730 ppm Count: 60 Average Difference: -0.322 +/- 1.715 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 59 Average Difference: 0.211 +/- 0.710 ppm