For BMRB entry 19840: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 116.868 2.869 RESID 2 (C): HA 5.082 5.082 5.402 -0.320 RESID 2 (C): CA 53.264 53.264 57.676 -4.412 RESID 2 (C): CB 39.218 39.218 31.756 7.462 RESID 2 (C): H 9.003 9.003 9.017 -0.014 RESID 3 (V): N 126.716 126.716 119.105 7.611 RESID 3 (V): HA 4.177 4.177 4.291 -0.114 RESID 3 (V): CA 64.132 64.132 61.185 2.947 RESID 3 (V): CB 31.608 31.608 34.775 -3.167 RESID 3 (V): H 8.647 8.647 8.535 0.112 RESID 4 (A): N 134.327 134.327 128.767 5.560 RESID 4 (A): HA 4.773 4.773 4.965 -0.192 RESID 4 (A): CA 49.964 49.964 50.047 -0.083 RESID 4 (A): CB 22.047 22.047 22.491 -0.444 RESID 4 (A): H 9.282 9.282 8.953 0.329 RESID 5 (N): N 119.560 119.560 119.467 0.093 RESID 5 (N): HA 5.516 5.516 5.393 0.123 RESID 5 (N): CA 50.853 50.853 52.422 -1.569 RESID 5 (N): CB 40.194 40.194 43.724 -3.530 RESID 5 (N): H 8.760 8.760 8.673 0.087 RESID 6 (I): N 123.118 123.118 122.579 0.539 RESID 6 (I): HA 4.961 4.961 5.009 -0.048 RESID 6 (I): CA 57.398 57.398 59.483 -2.085 RESID 6 (I): CB 35.561 35.561 38.805 -3.244 RESID 6 (I): H 9.093 9.093 8.983 0.110 RESID 7 (L): N 128.607 128.607 126.707 1.900 RESID 7 (L): HA 5.399 5.399 5.104 0.295 RESID 7 (L): CA 52.382 52.382 53.409 -1.027 RESID 7 (L): CB 44.218 44.218 44.472 -0.254 RESID 7 (L): H 8.896 8.896 9.113 -0.217 RESID 8 (N): N 114.552 114.552 119.829 -5.277 RESID 8 (N): HA 4.847 4.847 4.877 -0.030 RESID 8 (N): CA 50.359 50.359 51.504 -1.145 RESID 8 (N): CB 39.476 39.476 38.957 0.519 RESID 8 (N): H 8.341 8.341 8.459 -0.118 RESID 9 (I): N 120.261 120.261 119.250 1.011 RESID 9 (I): HA 4.013 4.013 4.040 -0.027 RESID 9 (I): CA 63.509 63.509 63.283 0.226 RESID 9 (I): CB 38.538 38.538 38.282 0.256 RESID 9 (I): H 8.713 8.713 8.638 0.075 RESID 10 (N): N 117.798 117.798 116.361 1.437 RESID 10 (N): HA 4.897 4.897 4.774 0.123 RESID 10 (N): CA 52.939 52.939 53.121 -0.182 RESID 10 (N): CB 38.741 38.741 38.825 -0.084 RESID 10 (N): H 7.242 7.242 8.040 -0.798 RESID 11 (E): N 112.166 112.166 115.201 -3.035 RESID 11 (E): HA 3.548 3.548 3.863 -0.315 RESID 11 (E): CA 58.111 58.111 57.546 0.565 RESID 11 (E): CB 25.932 25.932 26.963 -1.031 RESID 11 (E): H 8.242 8.242 8.185 0.057 RESID 12 (A): N 121.641 121.641 121.268 0.373 RESID 12 (A): HA 4.502 4.502 4.568 -0.066 RESID 12 (A): CA 50.413 50.413 50.863 -0.450 RESID 12 (A): CB 19.623 19.623 20.522 -0.899 RESID 12 (A): H 7.798 7.798 8.660 -0.862 RESID 13 (V): N 121.315 121.315 126.292 -4.977 RESID 13 (V): HA 4.076 4.076 3.973 0.103 RESID 13 (V): CA 63.484 63.484 64.471 -0.987 RESID 13 (V): CB 31.277 31.277 31.330 -0.053 RESID 13 (V): H 8.512 8.512 8.800 -0.288 RESID 14 (I): N 121.921 121.921 123.722 -1.801 RESID 14 (I): HA 4.635 4.635 4.581 0.054 RESID 14 (I): CA 61.188 61.188 60.863 0.325 RESID 14 (I): CB 39.644 39.644 38.663 0.980 RESID 14 (I): H 9.293 9.293 9.147 0.146 RESID 15 (A): N 123.193 123.193 121.807 1.386 RESID 15 (A): HA 4.624 4.624 4.846 -0.222 RESID 15 (A): CA 52.546 52.546 51.237 1.309 RESID 15 (A): CB 22.693 22.693 22.356 0.337 RESID 15 (A): H 7.941 7.941 7.834 0.107 RESID 16 (T): N 114.723 114.723 115.046 -0.323 RESID 16 (T): HA 5.738 5.738 5.333 0.405 RESID 16 (T): CA 60.046 60.046 60.506 -0.460 RESID 16 (T): CB 70.929 70.929 70.775 0.154 RESID 16 (T): H 8.582 8.582 8.714 -0.132 RESID 17 (G): N 111.166 111.166 108.777 2.389 RESID 17 (G): CA 45.095 45.095 45.612 -0.517 RESID 17 (G): H 8.576 8.576 8.549 0.027 RESID 18 (C): N 121.493 121.493 119.748 1.745 RESID 18 (C): HA 4.930 4.930 4.933 -0.003 RESID 18 (C): CA 53.999 53.999 57.729 -3.730 RESID 18 (C): CB 39.899 39.899 27.643 12.256 RESID 18 (C): H 8.622 8.622 8.475 0.147 RESID 19 (V): N 131.185 131.185 128.693 2.492 RESID 19 (V): HA 4.019 4.019 4.594 -0.575 RESID 19 (V): CA 59.537 59.537 59.459 0.078 RESID 19 (V): CB 33.825 33.825 35.111 -1.286 RESID 19 (V): H 9.414 9.414 9.055 0.359 RESID 20 (P): HA 4.012 4.012 4.430 -0.418 RESID 20 (P): CA 62.492 62.492 62.572 -0.080 RESID 20 (P): CB 31.931 31.931 32.169 -0.238 RESID 21 (A): N 127.518 127.518 120.816 6.702 RESID 21 (A): HA 3.907 3.907 4.184 -0.277 RESID 21 (A): CA 53.558 53.558 51.872 1.686 RESID 21 (A): CB 17.717 17.717 18.896 -1.179 RESID 21 (A): H 8.147 8.147 8.043 0.104 RESID 22 (G): N 114.819 114.819 112.638 2.181 RESID 22 (G): CA 46.038 46.038 45.307 0.731 RESID 22 (G): H 7.292 7.292 8.186 -0.894 RESID 23 (G): N 111.300 111.300 108.312 2.988 RESID 23 (G): CA 44.366 44.366 44.180 0.186 RESID 23 (G): H 8.204 8.204 7.625 0.579 RESID 24 (E): N 116.771 116.771 118.086 -1.315 RESID 24 (E): HA 5.594 5.594 5.035 0.559 RESID 24 (E): CA 53.749 53.749 55.606 -1.857 RESID 24 (E): CB 35.193 35.193 33.146 2.047 RESID 24 (E): H 8.131 8.131 8.290 -0.159 RESID 25 (L): N 121.029 121.029 122.140 -1.111 RESID 25 (L): HA 4.465 4.465 4.673 -0.208 RESID 25 (L): CA 54.586 54.586 53.969 0.616 RESID 25 (L): CB 49.054 49.054 47.012 2.042 RESID 25 (L): H 8.899 8.899 8.932 -0.033 RESID 26 (R): N 128.131 128.131 124.163 3.968 RESID 26 (R): HA 4.864 4.864 4.564 0.300 RESID 26 (R): CA 55.359 55.359 55.505 -0.146 RESID 26 (R): CB 29.623 29.623 30.223 -0.600 RESID 26 (R): H 8.604 8.604 8.433 0.171 RESID 27 (I): N 129.246 129.246 126.606 2.640 RESID 27 (I): HA 4.202 4.202 3.925 0.277 RESID 27 (I): CA 60.765 60.765 60.457 0.308 RESID 27 (I): CB 40.383 40.383 39.856 0.527 RESID 27 (I): H 9.029 9.029 8.456 0.573 RESID 28 (F): N 127.383 127.383 124.144 3.239 RESID 28 (F): HA 3.968 3.968 4.916 -0.948 RESID 28 (F): CA 58.921 58.921 56.649 2.272 RESID 28 (F): CB 39.444 39.444 39.414 0.029 RESID 28 (F): H 8.885 8.885 8.390 0.494 RESID 29 (V): N 124.164 124.164 123.963 0.201 RESID 29 (V): HA 3.887 3.887 4.606 -0.719 RESID 29 (V): CA 61.099 61.099 60.322 0.777 RESID 29 (V): CB 30.194 30.194 34.547 -4.353 RESID 29 (V): H 8.396 8.396 8.330 0.066 RESID 30 (G): N 113.336 113.336 115.358 -2.022 RESID 30 (G): CA 46.252 46.252 47.505 -1.252 RESID 30 (G): H 8.376 8.376 9.118 -0.742 RESID 31 (S): H 8.290 8.290 7.865 0.425 RESID 32 (S): N 114.602 114.602 114.926 -0.324 RESID 32 (S): HA 4.572 4.572 4.469 0.103 RESID 32 (S): CA 59.632 59.632 59.126 0.506 RESID 32 (S): CB 64.882 64.882 64.415 0.467 RESID 32 (S): H 8.344 8.344 8.045 0.299 RESID 33 (H): N 114.790 114.790 120.873 -6.083 RESID 33 (H): HA 4.881 4.881 4.679 0.202 RESID 33 (H): CA 55.139 55.139 57.136 -1.997 RESID 33 (H): CB 29.454 29.454 31.259 -1.805 RESID 33 (H): H 7.586 7.586 8.075 -0.489 RESID 34 (S): N 112.452 112.452 114.440 -1.988 RESID 34 (S): HA 4.651 4.651 4.985 -0.334 RESID 34 (S): CA 56.296 56.296 58.007 -1.711 RESID 34 (S): CB 66.406 66.406 65.334 1.072 RESID 34 (S): H 8.169 8.169 7.909 0.260 RESID 35 (Y): N 116.118 116.118 120.613 -4.495 RESID 35 (Y): HA 5.047 5.047 4.775 0.272 RESID 35 (Y): CA 55.601 55.601 57.709 -2.107 RESID 35 (Y): CB 43.070 43.070 43.164 -0.094 RESID 35 (Y): H 8.493 8.493 8.721 -0.228 RESID 36 (L): N 125.430 125.430 126.085 -0.655 RESID 36 (L): HA 4.565 4.565 4.755 -0.190 RESID 36 (L): CA 53.796 53.796 54.764 -0.968 RESID 36 (L): CB 41.810 41.810 43.270 -1.460 RESID 36 (L): H 8.476 8.476 8.851 -0.375 RESID 37 (I): N 129.763 129.763 126.824 2.939 RESID 37 (I): HA 4.607 4.607 4.657 -0.050 RESID 37 (I): CA 57.337 57.337 58.320 -0.983 RESID 37 (I): CB 37.601 37.601 39.071 -1.470 RESID 37 (I): H 8.512 8.512 9.160 -0.648 RESID 38 (K): N 125.927 125.927 126.457 -0.530 RESID 38 (K): HA 4.958 4.958 5.035 -0.077 RESID 38 (K): CA 54.054 54.054 54.257 -0.203 RESID 38 (K): CB 34.807 34.807 33.916 0.891 RESID 38 (K): H 8.849 8.849 9.083 -0.234 RESID 39 (A): N 124.260 124.260 128.693 -4.433 RESID 39 (A): HA 5.671 5.671 5.263 0.408 RESID 39 (A): CA 49.202 49.202 50.059 -0.858 RESID 39 (A): CB 23.170 23.170 20.675 2.495 RESID 39 (A): H 8.498 8.498 8.718 -0.220 RESID 40 (T): N 112.492 112.492 117.799 -5.307 RESID 40 (T): HA 4.651 4.651 4.446 0.205 RESID 40 (T): CA 60.482 60.482 61.294 -0.812 RESID 40 (T): CB 71.335 71.335 70.462 0.873 RESID 40 (T): H 8.996 8.996 8.325 0.671 RESID 41 (S): H 8.288 8.288 8.678 -0.390 RESID 42 (S): N 113.261 113.261 114.361 -1.100 RESID 42 (S): HA 4.636 4.636 4.493 0.143 RESID 42 (S): CA 57.101 57.101 58.159 -1.058 RESID 42 (S): CB 62.842 62.842 63.362 -0.520 RESID 42 (S): H 7.629 7.629 7.994 -0.365 RESID 43 (C): N 111.527 111.527 116.554 -5.027 RESID 43 (C): HA 4.311 4.311 4.209 0.102 RESID 43 (C): CA 54.093 54.093 59.727 -5.635 RESID 43 (C): CB 32.030 32.030 25.189 6.841 RESID 43 (C): H 8.008 8.008 8.059 -0.051 RESID 44 (G): N 107.262 107.262 106.982 0.280 RESID 44 (G): CA 45.585 45.585 44.764 0.821 RESID 44 (G): H 8.222 8.222 8.010 0.212 RESID 45 (L): N 127.185 127.185 124.356 2.829 RESID 45 (L): HA 5.586 5.586 5.369 0.217 RESID 45 (L): CA 53.741 53.741 54.241 -0.500 RESID 45 (L): CB 44.311 44.311 43.413 0.898 RESID 45 (L): H 8.684 8.684 8.347 0.337 RESID 46 (S): N 114.241 114.241 116.973 -2.732 RESID 46 (S): HA 4.595 4.595 4.567 0.028 RESID 46 (S): CA 57.466 57.466 57.711 -0.245 RESID 46 (S): CB 65.844 65.844 65.150 0.694 RESID 46 (S): H 8.856 8.856 8.203 0.653 RESID 47 (L): N 120.302 120.302 123.612 -3.310 RESID 47 (L): HA 4.756 4.756 4.842 -0.086 RESID 47 (L): CA 53.725 53.725 54.734 -1.009 RESID 47 (L): CB 43.078 43.078 43.144 -0.066 RESID 47 (L): H 8.482 8.482 8.727 -0.245 RESID 48 (T): N 119.533 119.533 118.725 0.808 RESID 48 (T): HA 4.211 4.211 4.390 -0.179 RESID 48 (T): CA 63.095 63.095 62.525 0.570 RESID 48 (T): CB 69.170 69.170 68.407 0.762 RESID 48 (T): H 8.472 8.472 8.687 -0.215 RESID 49 (N): N 120.348 120.348 120.956 -0.608 RESID 49 (N): HA 4.511 4.511 4.297 0.214 RESID 49 (N): CA 53.577 53.577 54.588 -1.011 RESID 49 (N): CB 37.381 37.381 38.180 -0.799 RESID 49 (N): H 8.967 8.967 8.731 0.236 RESID 50 (Q): N 114.907 114.907 116.329 -1.422 RESID 50 (Q): HA 4.672 4.672 4.584 0.088 RESID 50 (Q): CA 54.515 54.515 54.752 -0.237 RESID 50 (Q): CB 34.947 34.947 32.439 2.508 RESID 50 (Q): H 7.207 7.207 7.988 -0.781 RESID 51 (V): N 112.350 112.350 115.315 -2.965 RESID 51 (V): HA 4.430 4.430 4.604 -0.174 RESID 51 (V): CA 59.441 59.441 59.687 -0.246 RESID 51 (V): CB 34.108 34.108 33.651 0.457 RESID 51 (V): H 7.575 7.575 8.111 -0.536 RESID 52 (F): N 119.853 119.853 118.193 1.660 RESID 52 (F): HA 4.422 4.422 4.483 -0.061 RESID 52 (F): CA 60.310 60.310 56.750 3.560 RESID 52 (F): CB 40.650 40.650 39.723 0.927 RESID 52 (F): H 8.221 8.221 8.123 0.098 RESID 53 (I): N 116.505 116.505 113.652 2.853 RESID 53 (I): HA 4.688 4.688 4.269 0.419 RESID 53 (I): CA 59.582 59.582 60.509 -0.927 RESID 53 (I): CB 41.131 41.131 41.566 -0.435 RESID 53 (I): H 8.436 8.436 8.002 0.434 RESID 54 (N): N 113.329 113.329 123.569 -10.240 RESID 54 (N): HA 4.351 4.351 4.482 -0.131 RESID 54 (N): CA 54.129 54.129 54.196 -0.067 RESID 54 (N): CB 37.453 37.453 37.907 -0.454 RESID 54 (N): H 8.889 8.889 9.273 -0.384 RESID 55 (G): N 107.928 107.928 102.724 5.204 RESID 55 (G): CA 46.132 46.132 45.164 0.968 RESID 55 (G): H 8.911 8.911 8.652 0.259 RESID 56 (E): N 119.227 119.227 121.682 -2.455 RESID 56 (E): HA 4.590 4.590 4.593 -0.003 RESID 56 (E): CA 55.616 55.616 57.373 -1.757 RESID 56 (E): CB 30.193 30.193 30.547 -0.354 RESID 56 (E): H 7.646 7.646 8.133 -0.487 RESID 57 (S): N 109.621 109.621 119.154 -9.533 RESID 57 (S): HA 2.577 2.577 4.696 -2.119 RESID 57 (S): CA 57.073 57.073 57.150 -0.077 RESID 57 (S): CB 64.367 64.367 65.461 -1.094 RESID 57 (S): H 7.939 7.939 8.367 -0.428 RESID 58 (V): N 115.887 115.887 117.665 -1.778 RESID 58 (V): HA 5.488 5.488 5.249 0.239 RESID 58 (V): CA 57.914 57.914 59.922 -2.008 RESID 58 (V): CB 34.794 34.794 34.211 0.583 RESID 58 (V): H 7.721 7.721 8.137 -0.416 RESID 59 (Q): N 126.845 126.845 123.995 2.850 RESID 59 (Q): HA 4.669 4.669 4.671 -0.002 RESID 59 (Q): CA 53.560 53.560 53.701 -0.141 RESID 59 (Q): CB 33.889 33.889 33.338 0.551 RESID 59 (Q): H 9.107 9.107 8.878 0.229 RESID 60 (S): N 119.479 119.479 118.964 0.515 RESID 60 (S): HA 4.768 4.768 4.792 -0.024 RESID 60 (S): CA 58.438 58.438 57.610 0.828 RESID 60 (S): CB 63.484 63.484 63.303 0.181 RESID 60 (S): H 8.959 8.959 8.743 0.216 RESID 61 (G): N 113.757 113.757 112.583 1.174 RESID 61 (G): CA 44.893 44.893 45.519 -0.626 RESID 61 (G): H 8.287 8.287 8.316 -0.029 RESID 62 (G): N 108.329 108.329 107.379 0.950 RESID 62 (G): CA 43.932 43.932 44.464 -0.532 RESID 62 (G): H 7.868 7.868 7.460 0.408 RESID 63 (R): N 122.424 122.424 121.590 0.834 RESID 63 (R): HA 5.229 5.229 4.859 0.370 RESID 63 (R): CA 54.037 54.037 54.978 -0.942 RESID 63 (R): CB 31.849 31.849 31.247 0.602 RESID 63 (R): H 8.730 8.730 8.286 0.444 N HA C CA CB H RESID 3 (V): 7.611 -0.114 ----- 2.947 -3.167 0.112 RESID 4 (A): 5.560 -0.192 ----- -0.083 -0.444 0.329 RESID 5 (N): 0.093 0.123 ----- -1.569 -3.530 0.087 RESID 6 (I): 0.539 -0.048 ----- -2.085 -3.244 0.110 RESID 7 (L): 1.900 0.295 ----- -1.027 -0.254 -0.217 RESID 8 (N): -5.277 -0.030 ----- -1.145 0.519 -0.118 RESID 9 (I): 1.011 -0.027 ----- 0.226 0.256 0.075 RESID 10 (N): 1.437 0.123 ----- -0.182 -0.084 -0.798 RESID 11 (E): -3.035 -0.315 ----- 0.565 -1.031 0.057 RESID 12 (A): 0.373 -0.066 ----- -0.450 -0.899 -0.862 RESID 13 (V): -4.977 0.103 ----- -0.987 -0.053 -0.288 RESID 14 (I): -1.801 0.054 ----- 0.325 0.980 0.146 RESID 15 (A): 1.386 -0.222 ----- 1.309 0.337 0.107 RESID 16 (T): -0.323 0.405 ----- -0.460 0.154 -0.132 RESID 17 (G): 2.389 ----- ----- -0.517 ----- 0.027 RESID 18 (C): 1.745 -0.003 ----- -3.730 12.256 0.147 RESID 19 (V): 2.492 -0.575 ----- 0.078 -1.286 0.359 RESID 20 (P): ----- -0.418 ----- -0.080 -0.238 ----- RESID 21 (A): 6.702 -0.277 ----- 1.686 -1.179 0.104 RESID 22 (G): 2.181 ----- ----- 0.731 ----- -0.894 RESID 23 (G): 2.988 ----- ----- 0.186 ----- 0.579 RESID 24 (E): -1.315 0.559 ----- -1.857 2.047 -0.159 RESID 25 (L): -1.111 -0.208 ----- 0.616 2.042 -0.033 RESID 26 (R): 3.968 0.300 ----- -0.146 -0.600 0.171 RESID 27 (I): 2.640 0.277 ----- 0.308 0.527 0.573 RESID 28 (F): 3.239 -0.948 ----- 2.272 0.029 0.494 RESID 29 (V): 0.201 -0.719 ----- 0.777 -4.353 0.066 RESID 30 (G): -2.022 ----- ----- -1.252 ----- -0.742 RESID 31 (S): ----- ----- ----- ----- ----- 0.425 RESID 32 (S): -0.324 0.103 ----- 0.506 0.467 0.299 RESID 33 (H): -6.083 0.202 ----- -1.997 -1.805 -0.489 RESID 34 (S): -1.988 -0.334 ----- -1.711 1.072 0.260 RESID 35 (Y): -4.495 0.272 ----- -2.107 -0.094 -0.228 RESID 36 (L): -0.655 -0.190 ----- -0.968 -1.460 -0.375 RESID 37 (I): 2.939 -0.050 ----- -0.983 -1.470 -0.648 RESID 38 (K): -0.530 -0.077 ----- -0.203 0.891 -0.234 RESID 39 (A): -4.433 0.408 ----- -0.858 2.495 -0.220 RESID 40 (T): -5.307 0.205 ----- -0.812 0.873 0.671 RESID 41 (S): ----- ----- ----- ----- ----- -0.390 RESID 42 (S): -1.100 0.143 ----- -1.058 -0.520 -0.365 RESID 43 (C): -5.027 0.102 ----- -5.635 6.841 -0.051 RESID 44 (G): 0.280 ----- ----- 0.821 ----- 0.212 RESID 45 (L): 2.829 0.217 ----- -0.500 0.898 0.337 RESID 46 (S): -2.732 0.028 ----- -0.245 0.694 0.653 RESID 47 (L): -3.310 -0.086 ----- -1.009 -0.066 -0.245 RESID 48 (T): 0.808 -0.179 ----- 0.570 0.762 -0.215 RESID 49 (N): -0.608 0.214 ----- -1.011 -0.799 0.236 RESID 50 (Q): -1.422 0.088 ----- -0.237 2.508 -0.781 RESID 51 (V): -2.965 -0.174 ----- -0.246 0.457 -0.536 RESID 52 (F): 1.660 -0.061 ----- 3.560 0.927 0.098 RESID 53 (I): 2.853 0.419 ----- -0.927 -0.435 0.434 RESID 54 (N): -10.240 -0.131 ----- -0.067 -0.454 -0.384 RESID 55 (G): 5.204 ----- ----- 0.968 ----- 0.259 RESID 56 (E): -2.455 -0.003 ----- -1.757 -0.354 -0.487 RESID 57 (S): -9.533 -2.119 ----- -0.077 -1.094 -0.428 RESID 58 (V): -1.778 0.239 ----- -2.008 0.583 -0.416 RESID 59 (Q): 2.850 -0.002 ----- -0.141 0.551 0.229 RESID 60 (S): 0.515 -0.024 ----- 0.828 0.181 0.216 RESID 61 (G): 1.174 ----- ----- -0.626 ----- -0.029 RESID 62 (G): 0.950 ----- ----- -0.532 ----- 0.408 RESID 63 (R): 0.834 0.370 ----- -0.942 0.602 0.444 DATA CS_STAT_INFO N RMS: 3.500 ppm Count: 59 Average Difference: 0.180 +/- 3.525 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 68 Average Difference: 0.011 +/- 0.424 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 60 Average Difference: 0.456 +/- 1.499 ppm DATA CS_STAT_INFO CB RMS: 2.594 ppm Count: 52 Average Difference: -0.356 +/- 2.595 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 61 Average Difference: 0.034 +/- 0.393 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.926 1.811 RESID 2 (C): HA 5.082 5.082 5.217 -0.135 RESID 2 (C): CA 53.264 53.264 58.487 -5.223 RESID 2 (C): CB 39.218 39.218 30.317 8.900 RESID 2 (C): H 9.003 9.003 8.787 0.216 RESID 3 (V): N 126.716 126.716 119.903 6.813 RESID 3 (V): HA 4.177 4.177 4.201 -0.024 RESID 3 (V): CA 64.132 64.132 61.835 2.297 RESID 3 (V): CB 31.608 31.608 33.579 -1.971 RESID 3 (V): H 8.647 8.647 8.439 0.208 RESID 4 (A): N 134.327 134.327 129.519 4.808 RESID 4 (A): HA 4.773 4.773 4.779 -0.006 RESID 4 (A): CA 49.964 49.964 50.457 -0.493 RESID 4 (A): CB 22.047 22.047 22.054 -0.007 RESID 4 (A): H 9.282 9.282 8.791 0.491 RESID 5 (N): N 119.560 119.560 120.192 -0.632 RESID 5 (N): HA 5.516 5.516 5.325 0.191 RESID 5 (N): CA 50.853 50.853 51.930 -1.077 RESID 5 (N): CB 40.194 40.194 43.246 -3.052 RESID 5 (N): H 8.760 8.760 8.566 0.194 RESID 6 (I): N 123.118 123.118 122.158 0.960 RESID 6 (I): HA 4.961 4.961 4.985 -0.024 RESID 6 (I): CA 57.398 57.398 59.546 -2.148 RESID 6 (I): CB 35.561 35.561 39.139 -3.578 RESID 6 (I): H 9.093 9.093 8.596 0.497 RESID 7 (L): N 128.607 128.607 125.636 2.971 RESID 7 (L): HA 5.399 5.399 4.928 0.471 RESID 7 (L): CA 52.382 52.382 53.515 -1.133 RESID 7 (L): CB 44.218 44.218 44.721 -0.503 RESID 7 (L): H 8.896 8.896 8.972 -0.076 RESID 8 (N): N 114.552 114.552 118.662 -4.110 RESID 8 (N): HA 4.847 4.847 4.826 0.021 RESID 8 (N): CA 50.359 50.359 52.440 -2.081 RESID 8 (N): CB 39.476 39.476 39.556 -0.080 RESID 8 (N): H 8.341 8.341 8.322 0.019 RESID 9 (I): N 120.261 120.261 119.801 0.460 RESID 9 (I): HA 4.013 4.013 4.073 -0.060 RESID 9 (I): CA 63.509 63.509 63.728 -0.219 RESID 9 (I): CB 38.538 38.538 38.248 0.290 RESID 9 (I): H 8.713 8.713 8.712 0.001 RESID 10 (N): N 117.798 117.798 116.594 1.204 RESID 10 (N): HA 4.897 4.897 4.767 0.130 RESID 10 (N): CA 52.939 52.939 52.819 0.120 RESID 10 (N): CB 38.741 38.741 38.701 0.040 RESID 10 (N): H 7.242 7.242 7.926 -0.684 RESID 11 (E): N 112.166 112.166 115.476 -3.310 RESID 11 (E): HA 3.548 3.548 3.884 -0.336 RESID 11 (E): CA 58.111 58.111 57.023 1.088 RESID 11 (E): CB 25.932 25.932 27.266 -1.334 RESID 11 (E): H 8.242 8.242 8.085 0.157 RESID 12 (A): N 121.641 121.641 120.728 0.913 RESID 12 (A): HA 4.502 4.502 4.501 0.001 RESID 12 (A): CA 50.413 50.413 50.671 -0.258 RESID 12 (A): CB 19.623 19.623 19.949 -0.326 RESID 12 (A): H 7.798 7.798 7.802 -0.004 RESID 13 (V): N 121.315 121.315 127.294 -5.979 RESID 13 (V): HA 4.076 4.076 3.996 0.080 RESID 13 (V): CA 63.484 63.484 64.463 -0.979 RESID 13 (V): CB 31.277 31.277 31.340 -0.063 RESID 13 (V): H 8.512 8.512 8.831 -0.319 RESID 14 (I): N 121.921 121.921 123.245 -1.324 RESID 14 (I): HA 4.635 4.635 4.538 0.097 RESID 14 (I): CA 61.188 61.188 60.628 0.560 RESID 14 (I): CB 39.644 39.644 38.682 0.962 RESID 14 (I): H 9.293 9.293 8.982 0.311 RESID 15 (A): N 123.193 123.193 122.592 0.601 RESID 15 (A): HA 4.624 4.624 4.872 -0.248 RESID 15 (A): CA 52.546 52.546 51.213 1.333 RESID 15 (A): CB 22.693 22.693 22.259 0.433 RESID 15 (A): H 7.941 7.941 7.847 0.094 RESID 16 (T): N 114.723 114.723 111.196 3.527 RESID 16 (T): HA 5.738 5.738 5.525 0.213 RESID 16 (T): CA 60.046 60.046 60.571 -0.525 RESID 16 (T): CB 70.929 70.929 72.314 -1.385 RESID 16 (T): H 8.582 8.582 8.608 -0.026 RESID 17 (G): N 111.166 111.166 108.530 2.636 RESID 17 (G): CA 45.095 45.095 45.212 -0.117 RESID 17 (G): H 8.576 8.576 8.512 0.064 RESID 18 (C): N 121.493 121.493 120.167 1.326 RESID 18 (C): HA 4.930 4.930 4.885 0.045 RESID 18 (C): CA 53.999 53.999 57.667 -3.668 RESID 18 (C): CB 39.899 39.899 28.121 11.778 RESID 18 (C): H 8.622 8.622 8.500 0.122 RESID 19 (V): N 131.185 131.185 127.927 3.258 RESID 19 (V): HA 4.019 4.019 4.618 -0.599 RESID 19 (V): CA 59.537 59.537 59.030 0.507 RESID 19 (V): CB 33.825 33.825 34.788 -0.964 RESID 19 (V): H 9.414 9.414 9.063 0.351 RESID 20 (P): HA 4.012 4.012 4.569 -0.557 RESID 20 (P): CA 62.492 62.492 62.438 0.054 RESID 20 (P): CB 31.931 31.931 32.219 -0.288 RESID 21 (A): N 127.518 127.518 121.167 6.351 RESID 21 (A): HA 3.907 3.907 4.168 -0.261 RESID 21 (A): CA 53.558 53.558 51.797 1.761 RESID 21 (A): CB 17.717 17.717 18.891 -1.174 RESID 21 (A): H 8.147 8.147 8.066 0.081 RESID 22 (G): N 114.819 114.819 113.389 1.430 RESID 22 (G): CA 46.038 46.038 45.463 0.575 RESID 22 (G): H 7.292 7.292 8.384 -1.092 RESID 23 (G): N 111.300 111.300 107.230 4.070 RESID 23 (G): CA 44.366 44.366 43.785 0.581 RESID 23 (G): H 8.204 8.204 7.495 0.709 RESID 24 (E): N 116.771 116.771 119.145 -2.374 RESID 24 (E): HA 5.594 5.594 4.947 0.647 RESID 24 (E): CA 53.749 53.749 55.258 -1.509 RESID 24 (E): CB 35.193 35.193 32.222 2.971 RESID 24 (E): H 8.131 8.131 8.110 0.021 RESID 25 (L): N 121.029 121.029 122.598 -1.569 RESID 25 (L): HA 4.465 4.465 4.682 -0.217 RESID 25 (L): CA 54.586 54.586 54.156 0.430 RESID 25 (L): CB 49.054 49.054 46.881 2.173 RESID 25 (L): H 8.899 8.899 8.914 -0.015 RESID 26 (R): N 128.131 128.131 123.402 4.729 RESID 26 (R): HA 4.864 4.864 4.650 0.214 RESID 26 (R): CA 55.359 55.359 55.629 -0.270 RESID 26 (R): CB 29.623 29.623 30.802 -1.179 RESID 26 (R): H 8.604 8.604 8.457 0.147 RESID 27 (I): N 129.246 129.246 126.356 2.890 RESID 27 (I): HA 4.202 4.202 3.916 0.286 RESID 27 (I): CA 60.765 60.765 59.954 0.811 RESID 27 (I): CB 40.383 40.383 40.569 -0.186 RESID 27 (I): H 9.029 9.029 8.545 0.484 RESID 28 (F): N 127.383 127.383 125.823 1.560 RESID 28 (F): HA 3.968 3.968 4.829 -0.861 RESID 28 (F): CA 58.921 58.921 56.790 2.131 RESID 28 (F): CB 39.444 39.444 38.630 0.814 RESID 28 (F): H 8.885 8.885 8.151 0.734 RESID 29 (V): N 124.164 124.164 121.786 2.378 RESID 29 (V): HA 3.887 3.887 4.520 -0.633 RESID 29 (V): CA 61.099 61.099 61.074 0.025 RESID 29 (V): CB 30.194 30.194 33.659 -3.465 RESID 29 (V): H 8.396 8.396 8.178 0.218 RESID 30 (G): N 113.336 113.336 116.380 -3.044 RESID 30 (G): CA 46.252 46.252 45.091 1.161 RESID 30 (G): H 8.376 8.376 8.881 -0.505 RESID 31 (S): H 8.290 8.290 8.412 -0.122 RESID 32 (S): N 114.602 114.602 113.373 1.229 RESID 32 (S): HA 4.572 4.572 4.517 0.055 RESID 32 (S): CA 59.632 59.632 58.460 1.172 RESID 32 (S): CB 64.882 64.882 64.164 0.718 RESID 32 (S): H 8.344 8.344 7.986 0.358 RESID 33 (H): N 114.790 114.790 119.384 -4.594 RESID 33 (H): HA 4.881 4.881 4.924 -0.043 RESID 33 (H): CA 55.139 55.139 54.925 0.214 RESID 33 (H): CB 29.454 29.454 32.076 -2.622 RESID 33 (H): H 7.586 7.586 8.124 -0.538 RESID 34 (S): N 112.452 112.452 113.277 -0.825 RESID 34 (S): HA 4.651 4.651 5.123 -0.472 RESID 34 (S): CA 56.296 56.296 57.617 -1.321 RESID 34 (S): CB 66.406 66.406 66.174 0.232 RESID 34 (S): H 8.169 8.169 8.092 0.077 RESID 35 (Y): N 116.118 116.118 118.888 -2.770 RESID 35 (Y): HA 5.047 5.047 4.605 0.442 RESID 35 (Y): CA 55.601 55.601 57.543 -1.942 RESID 35 (Y): CB 43.070 43.070 42.564 0.506 RESID 35 (Y): H 8.493 8.493 8.764 -0.271 RESID 36 (L): N 125.430 125.430 125.407 0.023 RESID 36 (L): HA 4.565 4.565 4.662 -0.097 RESID 36 (L): CA 53.796 53.796 54.761 -0.965 RESID 36 (L): CB 41.810 41.810 43.370 -1.560 RESID 36 (L): H 8.476 8.476 8.628 -0.152 RESID 37 (I): N 129.763 129.763 127.003 2.760 RESID 37 (I): HA 4.607 4.607 4.370 0.237 RESID 37 (I): CA 57.337 57.337 59.100 -1.763 RESID 37 (I): CB 37.601 37.601 38.784 -1.183 RESID 37 (I): H 8.512 8.512 9.127 -0.615 RESID 38 (K): N 125.927 125.927 128.195 -2.268 RESID 38 (K): HA 4.958 4.958 4.841 0.117 RESID 38 (K): CA 54.054 54.054 54.730 -0.676 RESID 38 (K): CB 34.807 34.807 34.999 -0.192 RESID 38 (K): H 8.849 8.849 8.993 -0.144 RESID 39 (A): N 124.260 124.260 131.384 -7.124 RESID 39 (A): HA 5.671 5.671 4.983 0.688 RESID 39 (A): CA 49.202 49.202 50.405 -1.203 RESID 39 (A): CB 23.170 23.170 20.286 2.884 RESID 39 (A): H 8.498 8.498 8.857 -0.359 RESID 40 (T): N 112.492 112.492 119.433 -6.941 RESID 40 (T): HA 4.651 4.651 4.332 0.319 RESID 40 (T): CA 60.482 60.482 61.416 -0.934 RESID 40 (T): CB 71.335 71.335 69.475 1.860 RESID 40 (T): H 8.996 8.996 8.251 0.745 RESID 41 (S): H 8.288 8.288 8.629 -0.341 RESID 42 (S): N 113.261 113.261 113.576 -0.315 RESID 42 (S): HA 4.636 4.636 4.563 0.073 RESID 42 (S): CA 57.101 57.101 57.788 -0.687 RESID 42 (S): CB 62.842 62.842 63.320 -0.478 RESID 42 (S): H 7.629 7.629 7.737 -0.108 RESID 43 (C): N 111.527 111.527 117.739 -6.212 RESID 43 (C): HA 4.311 4.311 4.139 0.172 RESID 43 (C): CA 54.093 54.093 59.477 -5.384 RESID 43 (C): CB 32.030 32.030 25.165 6.865 RESID 43 (C): H 8.008 8.008 8.369 -0.361 RESID 44 (G): N 107.262 107.262 107.331 -0.069 RESID 44 (G): CA 45.585 45.585 44.681 0.904 RESID 44 (G): H 8.222 8.222 8.159 0.063 RESID 45 (L): N 127.185 127.185 126.974 0.211 RESID 45 (L): HA 5.586 5.586 5.193 0.393 RESID 45 (L): CA 53.741 53.741 55.148 -1.407 RESID 45 (L): CB 44.311 44.311 42.905 1.406 RESID 45 (L): H 8.684 8.684 8.324 0.360 RESID 46 (S): N 114.241 114.241 113.968 0.273 RESID 46 (S): HA 4.595 4.595 4.558 0.037 RESID 46 (S): CA 57.466 57.466 57.618 -0.152 RESID 46 (S): CB 65.844 65.844 64.725 1.119 RESID 46 (S): H 8.856 8.856 8.167 0.689 RESID 47 (L): N 120.302 120.302 124.485 -4.183 RESID 47 (L): HA 4.756 4.756 4.723 0.033 RESID 47 (L): CA 53.725 53.725 55.239 -1.514 RESID 47 (L): CB 43.078 43.078 43.183 -0.105 RESID 47 (L): H 8.482 8.482 8.578 -0.096 RESID 48 (T): N 119.533 119.533 116.781 2.752 RESID 48 (T): HA 4.211 4.211 4.450 -0.239 RESID 48 (T): CA 63.095 63.095 61.362 1.733 RESID 48 (T): CB 69.170 69.170 69.592 -0.422 RESID 48 (T): H 8.472 8.472 8.479 -0.007 RESID 49 (N): N 120.348 120.348 121.110 -0.762 RESID 49 (N): HA 4.511 4.511 4.434 0.077 RESID 49 (N): CA 53.577 53.577 54.593 -1.016 RESID 49 (N): CB 37.381 37.381 38.110 -0.729 RESID 49 (N): H 8.967 8.967 8.719 0.248 RESID 50 (Q): N 114.907 114.907 116.732 -1.825 RESID 50 (Q): HA 4.672 4.672 4.408 0.264 RESID 50 (Q): CA 54.515 54.515 54.862 -0.347 RESID 50 (Q): CB 34.947 34.947 31.695 3.252 RESID 50 (Q): H 7.207 7.207 7.718 -0.511 RESID 51 (V): N 112.350 112.350 119.463 -7.113 RESID 51 (V): HA 4.430 4.430 4.398 0.032 RESID 51 (V): CA 59.441 59.441 60.047 -0.606 RESID 51 (V): CB 34.108 34.108 33.355 0.753 RESID 51 (V): H 7.575 7.575 8.342 -0.767 RESID 52 (F): N 119.853 119.853 121.677 -1.824 RESID 52 (F): HA 4.422 4.422 4.278 0.144 RESID 52 (F): CA 60.310 60.310 57.682 2.628 RESID 52 (F): CB 40.650 40.650 39.884 0.766 RESID 52 (F): H 8.221 8.221 8.365 -0.144 RESID 53 (I): N 116.505 116.505 120.912 -4.407 RESID 53 (I): HA 4.688 4.688 4.575 0.113 RESID 53 (I): CA 59.582 59.582 60.119 -0.537 RESID 53 (I): CB 41.131 41.131 40.838 0.293 RESID 53 (I): H 8.436 8.436 8.392 0.044 RESID 54 (N): N 113.329 113.329 119.351 -6.022 RESID 54 (N): HA 4.351 4.351 4.463 -0.112 RESID 54 (N): CA 54.129 54.129 53.860 0.269 RESID 54 (N): CB 37.453 37.453 37.315 0.138 RESID 54 (N): H 8.889 8.889 9.147 -0.258 RESID 55 (G): N 107.928 107.928 101.964 5.964 RESID 55 (G): CA 46.132 46.132 45.751 0.381 RESID 55 (G): H 8.911 8.911 8.574 0.337 RESID 56 (E): N 119.227 119.227 121.072 -1.845 RESID 56 (E): HA 4.590 4.590 4.213 0.377 RESID 56 (E): CA 55.616 55.616 56.908 -1.292 RESID 56 (E): CB 30.193 30.193 30.801 -0.608 RESID 56 (E): H 7.646 7.646 7.923 -0.277 RESID 57 (S): N 109.621 109.621 115.306 -5.685 RESID 57 (S): HA 2.577 2.577 3.835 -1.258 RESID 57 (S): CA 57.073 57.073 56.683 0.390 RESID 57 (S): CB 64.367 64.367 65.445 -1.078 RESID 57 (S): H 7.939 7.939 8.214 -0.275 RESID 58 (V): N 115.887 115.887 119.955 -4.068 RESID 58 (V): HA 5.488 5.488 5.193 0.295 RESID 58 (V): CA 57.914 57.914 59.618 -1.704 RESID 58 (V): CB 34.794 34.794 35.537 -0.743 RESID 58 (V): H 7.721 7.721 8.220 -0.499 RESID 59 (Q): N 126.845 126.845 123.263 3.582 RESID 59 (Q): HA 4.669 4.669 4.690 -0.021 RESID 59 (Q): CA 53.560 53.560 54.032 -0.472 RESID 59 (Q): CB 33.889 33.889 33.312 0.577 RESID 59 (Q): H 9.107 9.107 8.943 0.164 RESID 60 (S): N 119.479 119.479 119.127 0.352 RESID 60 (S): HA 4.768 4.768 4.933 -0.165 RESID 60 (S): CA 58.438 58.438 57.954 0.484 RESID 60 (S): CB 63.484 63.484 63.142 0.342 RESID 60 (S): H 8.959 8.959 8.585 0.374 RESID 61 (G): N 113.757 113.757 111.058 2.699 RESID 61 (G): CA 44.893 44.893 45.438 -0.545 RESID 61 (G): H 8.287 8.287 8.366 -0.079 RESID 62 (G): N 108.329 108.329 107.264 1.065 RESID 62 (G): CA 43.932 43.932 44.329 -0.397 RESID 62 (G): H 7.868 7.868 7.430 0.438 RESID 63 (R): N 122.424 122.424 120.834 1.590 RESID 63 (R): HA 5.229 5.229 4.697 0.532 RESID 63 (R): CA 54.037 54.037 55.884 -1.847 RESID 63 (R): CB 31.849 31.849 31.485 0.364 RESID 63 (R): H 8.730 8.730 8.265 0.465 N HA C CA CB H RESID 3 (V): 6.813 -0.024 ----- 2.297 -1.971 0.208 RESID 4 (A): 4.808 -0.006 ----- -0.493 -0.007 0.491 RESID 5 (N): -0.632 0.191 ----- -1.077 -3.052 0.194 RESID 6 (I): 0.960 -0.024 ----- -2.148 -3.578 0.497 RESID 7 (L): 2.971 0.471 ----- -1.133 -0.503 -0.076 RESID 8 (N): -4.110 0.021 ----- -2.081 -0.080 0.019 RESID 9 (I): 0.460 -0.060 ----- -0.219 0.290 0.001 RESID 10 (N): 1.204 0.130 ----- 0.120 0.040 -0.684 RESID 11 (E): -3.310 -0.336 ----- 1.088 -1.334 0.157 RESID 12 (A): 0.913 0.001 ----- -0.258 -0.326 -0.004 RESID 13 (V): -5.979 0.080 ----- -0.979 -0.063 -0.319 RESID 14 (I): -1.324 0.097 ----- 0.560 0.962 0.311 RESID 15 (A): 0.601 -0.248 ----- 1.333 0.433 0.094 RESID 16 (T): 3.527 0.213 ----- -0.525 -1.385 -0.026 RESID 17 (G): 2.636 ----- ----- -0.117 ----- 0.064 RESID 18 (C): 1.326 0.045 ----- -3.668 11.778 0.122 RESID 19 (V): 3.258 -0.599 ----- 0.507 -0.964 0.351 RESID 20 (P): ----- -0.557 ----- 0.054 -0.288 ----- RESID 21 (A): 6.351 -0.261 ----- 1.761 -1.174 0.081 RESID 22 (G): 1.430 ----- ----- 0.575 ----- -1.092 RESID 23 (G): 4.070 ----- ----- 0.581 ----- 0.709 RESID 24 (E): -2.374 0.647 ----- -1.509 2.971 0.021 RESID 25 (L): -1.569 -0.217 ----- 0.430 2.173 -0.015 RESID 26 (R): 4.729 0.214 ----- -0.270 -1.179 0.147 RESID 27 (I): 2.890 0.286 ----- 0.811 -0.186 0.484 RESID 28 (F): 1.560 -0.861 ----- 2.131 0.814 0.734 RESID 29 (V): 2.378 -0.633 ----- 0.025 -3.465 0.218 RESID 30 (G): -3.044 ----- ----- 1.161 ----- -0.505 RESID 31 (S): ----- ----- ----- ----- ----- -0.122 RESID 32 (S): 1.229 0.055 ----- 1.172 0.718 0.358 RESID 33 (H): -4.594 -0.043 ----- 0.214 -2.622 -0.538 RESID 34 (S): -0.825 -0.472 ----- -1.321 0.232 0.077 RESID 35 (Y): -2.770 0.442 ----- -1.942 0.506 -0.271 RESID 36 (L): 0.023 -0.097 ----- -0.965 -1.560 -0.152 RESID 37 (I): 2.760 0.237 ----- -1.763 -1.183 -0.615 RESID 38 (K): -2.268 0.117 ----- -0.676 -0.192 -0.144 RESID 39 (A): -7.124 0.688 ----- -1.203 2.884 -0.359 RESID 40 (T): -6.941 0.319 ----- -0.934 1.860 0.745 RESID 41 (S): ----- ----- ----- ----- ----- -0.341 RESID 42 (S): -0.315 0.073 ----- -0.687 -0.478 -0.108 RESID 43 (C): -6.212 0.172 ----- -5.384 6.865 -0.361 RESID 44 (G): -0.069 ----- ----- 0.904 ----- 0.063 RESID 45 (L): 0.211 0.393 ----- -1.407 1.406 0.360 RESID 46 (S): 0.273 0.037 ----- -0.152 1.119 0.689 RESID 47 (L): -4.183 0.033 ----- -1.514 -0.105 -0.096 RESID 48 (T): 2.752 -0.239 ----- 1.733 -0.422 -0.007 RESID 49 (N): -0.762 0.077 ----- -1.016 -0.729 0.248 RESID 50 (Q): -1.825 0.264 ----- -0.347 3.252 -0.511 RESID 51 (V): -7.113 0.032 ----- -0.606 0.753 -0.767 RESID 52 (F): -1.824 0.144 ----- 2.628 0.766 -0.144 RESID 53 (I): -4.407 0.113 ----- -0.537 0.293 0.044 RESID 54 (N): -6.022 -0.112 ----- 0.269 0.138 -0.258 RESID 55 (G): 5.964 ----- ----- 0.381 ----- 0.337 RESID 56 (E): -1.845 0.377 ----- -1.292 -0.608 -0.277 RESID 57 (S): -5.685 -1.258 ----- 0.390 -1.078 -0.275 RESID 58 (V): -4.068 0.295 ----- -1.704 -0.743 -0.499 RESID 59 (Q): 3.582 -0.021 ----- -0.472 0.577 0.164 RESID 60 (S): 0.352 -0.165 ----- 0.484 0.342 0.374 RESID 61 (G): 2.699 ----- ----- -0.545 ----- -0.079 RESID 62 (G): 1.065 ----- ----- -0.397 ----- 0.438 RESID 63 (R): 1.590 0.532 ----- -1.847 0.364 0.465 DATA CS_STAT_INFO N RMS: 3.517 ppm Count: 59 Average Difference: 0.237 +/- 3.539 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 68 Average Difference: -0.031 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.553 ppm Count: 60 Average Difference: 0.413 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 52 Average Difference: -0.407 +/- 2.656 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 61 Average Difference: -0.014 +/- 0.384 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.725 2.012 RESID 2 (C): HA 5.082 5.082 5.594 -0.512 RESID 2 (C): CA 53.264 53.264 56.814 -3.550 RESID 2 (C): CB 39.218 39.218 31.370 7.848 RESID 2 (C): H 9.003 9.003 8.909 0.094 RESID 3 (V): N 126.716 126.716 120.265 6.451 RESID 3 (V): HA 4.177 4.177 4.459 -0.282 RESID 3 (V): CA 64.132 64.132 60.644 3.488 RESID 3 (V): CB 31.608 31.608 34.469 -2.861 RESID 3 (V): H 8.647 8.647 8.405 0.242 RESID 4 (A): N 134.327 134.327 129.252 5.075 RESID 4 (A): HA 4.773 4.773 4.691 0.082 RESID 4 (A): CA 49.964 49.964 50.546 -0.582 RESID 4 (A): CB 22.047 22.047 22.047 -0.000 RESID 4 (A): H 9.282 9.282 8.829 0.453 RESID 5 (N): N 119.560 119.560 121.313 -1.753 RESID 5 (N): HA 5.516 5.516 5.405 0.111 RESID 5 (N): CA 50.853 50.853 51.857 -1.004 RESID 5 (N): CB 40.194 40.194 42.553 -2.358 RESID 5 (N): H 8.760 8.760 8.649 0.111 RESID 6 (I): N 123.118 123.118 123.032 0.086 RESID 6 (I): HA 4.961 4.961 5.045 -0.084 RESID 6 (I): CA 57.398 57.398 59.483 -2.085 RESID 6 (I): CB 35.561 35.561 39.120 -3.559 RESID 6 (I): H 9.093 9.093 8.858 0.235 RESID 7 (L): N 128.607 128.607 125.984 2.623 RESID 7 (L): HA 5.399 5.399 5.045 0.354 RESID 7 (L): CA 52.382 52.382 53.432 -1.050 RESID 7 (L): CB 44.218 44.218 44.572 -0.353 RESID 7 (L): H 8.896 8.896 9.047 -0.151 RESID 8 (N): N 114.552 114.552 119.635 -5.083 RESID 8 (N): HA 4.847 4.847 4.856 -0.009 RESID 8 (N): CA 50.359 50.359 51.673 -1.314 RESID 8 (N): CB 39.476 39.476 39.085 0.391 RESID 8 (N): H 8.341 8.341 8.499 -0.158 RESID 9 (I): N 120.261 120.261 119.122 1.139 RESID 9 (I): HA 4.013 4.013 4.053 -0.040 RESID 9 (I): CA 63.509 63.509 63.262 0.247 RESID 9 (I): CB 38.538 38.538 38.218 0.320 RESID 9 (I): H 8.713 8.713 8.526 0.187 RESID 10 (N): N 117.798 117.798 116.354 1.444 RESID 10 (N): HA 4.897 4.897 4.745 0.152 RESID 10 (N): CA 52.939 52.939 53.027 -0.088 RESID 10 (N): CB 38.741 38.741 39.035 -0.294 RESID 10 (N): H 7.242 7.242 8.007 -0.765 RESID 11 (E): N 112.166 112.166 114.792 -2.626 RESID 11 (E): HA 3.548 3.548 3.847 -0.299 RESID 11 (E): CA 58.111 58.111 57.502 0.609 RESID 11 (E): CB 25.932 25.932 27.116 -1.185 RESID 11 (E): H 8.242 8.242 8.144 0.098 RESID 12 (A): N 121.641 121.641 121.220 0.421 RESID 12 (A): HA 4.502 4.502 4.580 -0.078 RESID 12 (A): CA 50.413 50.413 50.727 -0.314 RESID 12 (A): CB 19.623 19.623 20.547 -0.924 RESID 12 (A): H 7.798 7.798 8.666 -0.868 RESID 13 (V): N 121.315 121.315 126.538 -5.223 RESID 13 (V): HA 4.076 4.076 4.002 0.074 RESID 13 (V): CA 63.484 63.484 64.019 -0.535 RESID 13 (V): CB 31.277 31.277 30.879 0.398 RESID 13 (V): H 8.512 8.512 8.826 -0.314 RESID 14 (I): N 121.921 121.921 123.480 -1.559 RESID 14 (I): HA 4.635 4.635 4.554 0.081 RESID 14 (I): CA 61.188 61.188 60.993 0.195 RESID 14 (I): CB 39.644 39.644 38.558 1.086 RESID 14 (I): H 9.293 9.293 9.008 0.285 RESID 15 (A): N 123.193 123.193 121.158 2.035 RESID 15 (A): HA 4.624 4.624 4.845 -0.221 RESID 15 (A): CA 52.546 52.546 51.326 1.220 RESID 15 (A): CB 22.693 22.693 22.234 0.459 RESID 15 (A): H 7.941 7.941 7.849 0.092 RESID 16 (T): N 114.723 114.723 114.650 0.073 RESID 16 (T): HA 5.738 5.738 5.343 0.395 RESID 16 (T): CA 60.046 60.046 60.647 -0.601 RESID 16 (T): CB 70.929 70.929 70.680 0.250 RESID 16 (T): H 8.582 8.582 8.616 -0.034 RESID 17 (G): N 111.166 111.166 110.190 0.976 RESID 17 (G): CA 45.095 45.095 45.137 -0.042 RESID 17 (G): H 8.576 8.576 8.372 0.204 RESID 18 (C): N 121.493 121.493 120.123 1.370 RESID 18 (C): HA 4.930 4.930 4.947 -0.017 RESID 18 (C): CA 53.999 53.999 57.955 -3.956 RESID 18 (C): CB 39.899 39.899 28.078 11.822 RESID 18 (C): H 8.622 8.622 8.530 0.092 RESID 19 (V): N 131.185 131.185 128.293 2.892 RESID 19 (V): HA 4.019 4.019 4.594 -0.575 RESID 19 (V): CA 59.537 59.537 59.449 0.088 RESID 19 (V): CB 33.825 33.825 35.012 -1.187 RESID 19 (V): H 9.414 9.414 9.095 0.319 RESID 20 (P): HA 4.012 4.012 4.443 -0.431 RESID 20 (P): CA 62.492 62.492 62.557 -0.065 RESID 20 (P): CB 31.931 31.931 32.319 -0.388 RESID 21 (A): N 127.518 127.518 120.955 6.563 RESID 21 (A): HA 3.907 3.907 4.123 -0.216 RESID 21 (A): CA 53.558 53.558 52.301 1.256 RESID 21 (A): CB 17.717 17.717 18.532 -0.815 RESID 21 (A): H 8.147 8.147 8.105 0.042 RESID 22 (G): N 114.819 114.819 113.031 1.788 RESID 22 (G): CA 46.038 46.038 45.296 0.742 RESID 22 (G): H 7.292 7.292 8.181 -0.889 RESID 23 (G): N 111.300 111.300 108.248 3.052 RESID 23 (G): CA 44.366 44.366 44.404 -0.038 RESID 23 (G): H 8.204 8.204 7.651 0.553 RESID 24 (E): N 116.771 116.771 118.334 -1.563 RESID 24 (E): HA 5.594 5.594 4.961 0.633 RESID 24 (E): CA 53.749 53.749 55.812 -2.063 RESID 24 (E): CB 35.193 35.193 32.865 2.328 RESID 24 (E): H 8.131 8.131 8.289 -0.158 RESID 25 (L): N 121.029 121.029 122.476 -1.447 RESID 25 (L): HA 4.465 4.465 4.683 -0.218 RESID 25 (L): CA 54.586 54.586 54.014 0.572 RESID 25 (L): CB 49.054 49.054 46.824 2.230 RESID 25 (L): H 8.899 8.899 8.891 0.008 RESID 26 (R): N 128.131 128.131 124.423 3.708 RESID 26 (R): HA 4.864 4.864 4.539 0.325 RESID 26 (R): CA 55.359 55.359 55.862 -0.503 RESID 26 (R): CB 29.623 29.623 30.486 -0.864 RESID 26 (R): H 8.604 8.604 8.493 0.111 RESID 27 (I): N 129.246 129.246 126.231 3.015 RESID 27 (I): HA 4.202 4.202 3.877 0.325 RESID 27 (I): CA 60.765 60.765 59.893 0.872 RESID 27 (I): CB 40.383 40.383 40.495 -0.112 RESID 27 (I): H 9.029 9.029 8.484 0.545 RESID 28 (F): N 127.383 127.383 124.279 3.104 RESID 28 (F): HA 3.968 3.968 4.910 -0.942 RESID 28 (F): CA 58.921 58.921 56.230 2.691 RESID 28 (F): CB 39.444 39.444 38.474 0.970 RESID 28 (F): H 8.885 8.885 8.147 0.738 RESID 29 (V): N 124.164 124.164 124.916 -0.752 RESID 29 (V): HA 3.887 3.887 4.234 -0.347 RESID 29 (V): CA 61.099 61.099 62.019 -0.920 RESID 29 (V): CB 30.194 30.194 32.473 -2.279 RESID 29 (V): H 8.396 8.396 8.333 0.063 RESID 30 (G): N 113.336 113.336 116.349 -3.013 RESID 30 (G): CA 46.252 46.252 45.429 0.823 RESID 30 (G): H 8.376 8.376 8.535 -0.159 RESID 31 (S): H 8.290 8.290 8.840 -0.550 RESID 32 (S): N 114.602 114.602 116.942 -2.340 RESID 32 (S): HA 4.572 4.572 4.663 -0.091 RESID 32 (S): CA 59.632 59.632 58.666 0.966 RESID 32 (S): CB 64.882 64.882 63.992 0.890 RESID 32 (S): H 8.344 8.344 8.308 0.036 RESID 33 (H): N 114.790 114.790 119.599 -4.809 RESID 33 (H): HA 4.881 4.881 4.722 0.159 RESID 33 (H): CA 55.139 55.139 55.631 -0.492 RESID 33 (H): CB 29.454 29.454 33.102 -3.648 RESID 33 (H): H 7.586 7.586 7.933 -0.347 RESID 34 (S): N 112.452 112.452 115.372 -2.920 RESID 34 (S): HA 4.651 4.651 5.115 -0.464 RESID 34 (S): CA 56.296 56.296 57.639 -1.343 RESID 34 (S): CB 66.406 66.406 66.148 0.258 RESID 34 (S): H 8.169 8.169 8.212 -0.043 RESID 35 (Y): N 116.118 116.118 119.976 -3.858 RESID 35 (Y): HA 5.047 5.047 4.631 0.416 RESID 35 (Y): CA 55.601 55.601 57.470 -1.869 RESID 35 (Y): CB 43.070 43.070 42.514 0.556 RESID 35 (Y): H 8.493 8.493 8.855 -0.362 RESID 36 (L): N 125.430 125.430 125.562 -0.132 RESID 36 (L): HA 4.565 4.565 4.731 -0.166 RESID 36 (L): CA 53.796 53.796 54.639 -0.843 RESID 36 (L): CB 41.810 41.810 43.296 -1.486 RESID 36 (L): H 8.476 8.476 8.990 -0.514 RESID 37 (I): N 129.763 129.763 127.069 2.694 RESID 37 (I): HA 4.607 4.607 4.672 -0.065 RESID 37 (I): CA 57.337 57.337 58.339 -1.002 RESID 37 (I): CB 37.601 37.601 39.061 -1.460 RESID 37 (I): H 8.512 8.512 9.024 -0.512 RESID 38 (K): N 125.927 125.927 126.674 -0.747 RESID 38 (K): HA 4.958 4.958 5.023 -0.065 RESID 38 (K): CA 54.054 54.054 54.273 -0.219 RESID 38 (K): CB 34.807 34.807 34.049 0.758 RESID 38 (K): H 8.849 8.849 9.200 -0.351 RESID 39 (A): N 124.260 124.260 127.958 -3.698 RESID 39 (A): HA 5.671 5.671 5.344 0.327 RESID 39 (A): CA 49.202 49.202 50.084 -0.882 RESID 39 (A): CB 23.170 23.170 20.837 2.333 RESID 39 (A): H 8.498 8.498 8.539 -0.041 RESID 40 (T): N 112.492 112.492 117.710 -5.218 RESID 40 (T): HA 4.651 4.651 4.448 0.203 RESID 40 (T): CA 60.482 60.482 60.681 -0.199 RESID 40 (T): CB 71.335 71.335 70.055 1.280 RESID 40 (T): H 8.996 8.996 8.264 0.732 RESID 41 (S): H 8.288 8.288 8.660 -0.372 RESID 42 (S): N 113.261 113.261 114.049 -0.788 RESID 42 (S): HA 4.636 4.636 4.534 0.102 RESID 42 (S): CA 57.101 57.101 58.426 -1.325 RESID 42 (S): CB 62.842 62.842 63.327 -0.485 RESID 42 (S): H 7.629 7.629 7.978 -0.349 RESID 43 (C): N 111.527 111.527 117.775 -6.248 RESID 43 (C): HA 4.311 4.311 4.204 0.107 RESID 43 (C): CA 54.093 54.093 59.504 -5.411 RESID 43 (C): CB 32.030 32.030 25.439 6.591 RESID 43 (C): H 8.008 8.008 8.135 -0.127 RESID 44 (G): N 107.262 107.262 106.653 0.609 RESID 44 (G): CA 45.585 45.585 44.721 0.863 RESID 44 (G): H 8.222 8.222 7.961 0.261 RESID 45 (L): N 127.185 127.185 125.335 1.850 RESID 45 (L): HA 5.586 5.586 5.437 0.149 RESID 45 (L): CA 53.741 53.741 54.479 -0.738 RESID 45 (L): CB 44.311 44.311 43.409 0.902 RESID 45 (L): H 8.684 8.684 8.647 0.037 RESID 46 (S): N 114.241 114.241 116.153 -1.912 RESID 46 (S): HA 4.595 4.595 4.625 -0.030 RESID 46 (S): CA 57.466 57.466 57.657 -0.191 RESID 46 (S): CB 65.844 65.844 65.375 0.469 RESID 46 (S): H 8.856 8.856 8.089 0.767 RESID 47 (L): N 120.302 120.302 121.948 -1.646 RESID 47 (L): HA 4.756 4.756 4.882 -0.126 RESID 47 (L): CA 53.725 53.725 54.265 -0.540 RESID 47 (L): CB 43.078 43.078 43.995 -0.917 RESID 47 (L): H 8.482 8.482 8.543 -0.061 RESID 48 (T): N 119.533 119.533 116.229 3.304 RESID 48 (T): HA 4.211 4.211 4.386 -0.175 RESID 48 (T): CA 63.095 63.095 61.231 1.864 RESID 48 (T): CB 69.170 69.170 68.641 0.529 RESID 48 (T): H 8.472 8.472 8.611 -0.139 RESID 49 (N): N 120.348 120.348 122.742 -2.394 RESID 49 (N): HA 4.511 4.511 4.426 0.085 RESID 49 (N): CA 53.577 53.577 54.954 -1.377 RESID 49 (N): CB 37.381 37.381 38.087 -0.706 RESID 49 (N): H 8.967 8.967 8.820 0.147 RESID 50 (Q): N 114.907 114.907 116.241 -1.334 RESID 50 (Q): HA 4.672 4.672 4.484 0.188 RESID 50 (Q): CA 54.515 54.515 54.732 -0.217 RESID 50 (Q): CB 34.947 34.947 32.032 2.915 RESID 50 (Q): H 7.207 7.207 8.001 -0.794 RESID 51 (V): N 112.350 112.350 114.864 -2.514 RESID 51 (V): HA 4.430 4.430 4.367 0.063 RESID 51 (V): CA 59.441 59.441 59.951 -0.510 RESID 51 (V): CB 34.108 34.108 34.103 0.005 RESID 51 (V): H 7.575 7.575 8.060 -0.485 RESID 52 (F): N 119.853 119.853 119.520 0.333 RESID 52 (F): HA 4.422 4.422 4.534 -0.112 RESID 52 (F): CA 60.310 60.310 57.535 2.775 RESID 52 (F): CB 40.650 40.650 41.259 -0.609 RESID 52 (F): H 8.221 8.221 8.201 0.020 RESID 53 (I): N 116.505 116.505 117.817 -1.312 RESID 53 (I): HA 4.688 4.688 4.571 0.117 RESID 53 (I): CA 59.582 59.582 60.404 -0.822 RESID 53 (I): CB 41.131 41.131 41.454 -0.323 RESID 53 (I): H 8.436 8.436 8.243 0.193 RESID 54 (N): N 113.329 113.329 119.156 -5.827 RESID 54 (N): HA 4.351 4.351 4.485 -0.134 RESID 54 (N): CA 54.129 54.129 53.830 0.299 RESID 54 (N): CB 37.453 37.453 37.074 0.379 RESID 54 (N): H 8.889 8.889 9.086 -0.197 RESID 55 (G): N 107.928 107.928 102.051 5.877 RESID 55 (G): CA 46.132 46.132 45.652 0.480 RESID 55 (G): H 8.911 8.911 8.472 0.439 RESID 56 (E): N 119.227 119.227 120.899 -1.672 RESID 56 (E): HA 4.590 4.590 4.587 0.003 RESID 56 (E): CA 55.616 55.616 56.769 -1.153 RESID 56 (E): CB 30.193 30.193 31.108 -0.915 RESID 56 (E): H 7.646 7.646 7.975 -0.329 RESID 57 (S): N 109.621 109.621 115.257 -5.636 RESID 57 (S): HA 2.577 2.577 4.339 -1.762 RESID 57 (S): CA 57.073 57.073 56.682 0.391 RESID 57 (S): CB 64.367 64.367 65.926 -1.559 RESID 57 (S): H 7.939 7.939 8.324 -0.385 RESID 58 (V): N 115.887 115.887 114.829 1.058 RESID 58 (V): HA 5.488 5.488 5.220 0.268 RESID 58 (V): CA 57.914 57.914 59.753 -1.839 RESID 58 (V): CB 34.794 34.794 34.746 0.048 RESID 58 (V): H 7.721 7.721 8.031 -0.310 RESID 59 (Q): N 126.845 126.845 123.784 3.061 RESID 59 (Q): HA 4.669 4.669 4.667 0.002 RESID 59 (Q): CA 53.560 53.560 54.195 -0.635 RESID 59 (Q): CB 33.889 33.889 33.745 0.144 RESID 59 (Q): H 9.107 9.107 8.878 0.229 RESID 60 (S): N 119.479 119.479 120.352 -0.873 RESID 60 (S): HA 4.768 4.768 4.878 -0.110 RESID 60 (S): CA 58.438 58.438 58.248 0.190 RESID 60 (S): CB 63.484 63.484 63.075 0.409 RESID 60 (S): H 8.959 8.959 8.782 0.177 RESID 61 (G): N 113.757 113.757 110.966 2.791 RESID 61 (G): CA 44.893 44.893 45.562 -0.669 RESID 61 (G): H 8.287 8.287 8.305 -0.018 RESID 62 (G): N 108.329 108.329 107.213 1.116 RESID 62 (G): CA 43.932 43.932 44.487 -0.555 RESID 62 (G): H 7.868 7.868 7.427 0.441 RESID 63 (R): N 122.424 122.424 121.374 1.050 RESID 63 (R): HA 5.229 5.229 4.886 0.343 RESID 63 (R): CA 54.037 54.037 54.717 -0.680 RESID 63 (R): CB 31.849 31.849 31.721 0.128 RESID 63 (R): H 8.730 8.730 8.274 0.456 N HA C CA CB H RESID 3 (V): 6.451 -0.282 ----- 3.488 -2.861 0.242 RESID 4 (A): 5.075 0.082 ----- -0.582 -0.000 0.453 RESID 5 (N): -1.753 0.111 ----- -1.004 -2.358 0.111 RESID 6 (I): 0.086 -0.084 ----- -2.085 -3.559 0.235 RESID 7 (L): 2.623 0.354 ----- -1.050 -0.353 -0.151 RESID 8 (N): -5.083 -0.009 ----- -1.314 0.391 -0.158 RESID 9 (I): 1.139 -0.040 ----- 0.247 0.320 0.187 RESID 10 (N): 1.444 0.152 ----- -0.088 -0.294 -0.765 RESID 11 (E): -2.626 -0.299 ----- 0.609 -1.185 0.098 RESID 12 (A): 0.421 -0.078 ----- -0.314 -0.924 -0.868 RESID 13 (V): -5.223 0.074 ----- -0.535 0.398 -0.314 RESID 14 (I): -1.559 0.081 ----- 0.195 1.086 0.285 RESID 15 (A): 2.035 -0.221 ----- 1.220 0.459 0.092 RESID 16 (T): 0.073 0.395 ----- -0.601 0.250 -0.034 RESID 17 (G): 0.976 ----- ----- -0.042 ----- 0.204 RESID 18 (C): 1.370 -0.017 ----- -3.956 11.822 0.092 RESID 19 (V): 2.892 -0.575 ----- 0.088 -1.187 0.319 RESID 20 (P): ----- -0.431 ----- -0.065 -0.388 ----- RESID 21 (A): 6.563 -0.216 ----- 1.256 -0.815 0.042 RESID 22 (G): 1.788 ----- ----- 0.742 ----- -0.889 RESID 23 (G): 3.052 ----- ----- -0.038 ----- 0.553 RESID 24 (E): -1.563 0.633 ----- -2.063 2.328 -0.158 RESID 25 (L): -1.447 -0.218 ----- 0.572 2.230 0.008 RESID 26 (R): 3.708 0.325 ----- -0.503 -0.864 0.111 RESID 27 (I): 3.015 0.325 ----- 0.872 -0.112 0.545 RESID 28 (F): 3.104 -0.942 ----- 2.691 0.970 0.738 RESID 29 (V): -0.752 -0.347 ----- -0.920 -2.279 0.063 RESID 30 (G): -3.013 ----- ----- 0.823 ----- -0.159 RESID 31 (S): ----- ----- ----- ----- ----- -0.550 RESID 32 (S): -2.340 -0.091 ----- 0.966 0.890 0.036 RESID 33 (H): -4.809 0.159 ----- -0.492 -3.648 -0.347 RESID 34 (S): -2.920 -0.464 ----- -1.343 0.258 -0.043 RESID 35 (Y): -3.858 0.416 ----- -1.869 0.556 -0.362 RESID 36 (L): -0.132 -0.166 ----- -0.843 -1.486 -0.514 RESID 37 (I): 2.694 -0.065 ----- -1.002 -1.460 -0.512 RESID 38 (K): -0.747 -0.065 ----- -0.219 0.758 -0.351 RESID 39 (A): -3.698 0.327 ----- -0.882 2.333 -0.041 RESID 40 (T): -5.218 0.203 ----- -0.199 1.280 0.732 RESID 41 (S): ----- ----- ----- ----- ----- -0.372 RESID 42 (S): -0.788 0.102 ----- -1.325 -0.485 -0.349 RESID 43 (C): -6.248 0.107 ----- -5.411 6.591 -0.127 RESID 44 (G): 0.609 ----- ----- 0.863 ----- 0.261 RESID 45 (L): 1.850 0.149 ----- -0.738 0.902 0.037 RESID 46 (S): -1.912 -0.030 ----- -0.191 0.469 0.767 RESID 47 (L): -1.646 -0.126 ----- -0.540 -0.917 -0.061 RESID 48 (T): 3.304 -0.175 ----- 1.864 0.529 -0.139 RESID 49 (N): -2.394 0.085 ----- -1.377 -0.706 0.147 RESID 50 (Q): -1.334 0.188 ----- -0.217 2.915 -0.794 RESID 51 (V): -2.514 0.063 ----- -0.510 0.005 -0.485 RESID 52 (F): 0.333 -0.112 ----- 2.775 -0.609 0.020 RESID 53 (I): -1.312 0.117 ----- -0.822 -0.323 0.193 RESID 54 (N): -5.827 -0.134 ----- 0.299 0.379 -0.197 RESID 55 (G): 5.877 ----- ----- 0.480 ----- 0.439 RESID 56 (E): -1.672 0.003 ----- -1.153 -0.915 -0.329 RESID 57 (S): -5.636 -1.762 ----- 0.391 -1.559 -0.385 RESID 58 (V): 1.058 0.268 ----- -1.839 0.048 -0.310 RESID 59 (Q): 3.061 0.002 ----- -0.635 0.144 0.229 RESID 60 (S): -0.873 -0.110 ----- 0.190 0.409 0.177 RESID 61 (G): 2.791 ----- ----- -0.669 ----- -0.018 RESID 62 (G): 1.116 ----- ----- -0.555 ----- 0.441 RESID 63 (R): 1.050 0.343 ----- -0.680 0.128 0.456 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 59 Average Difference: 0.124 +/- 3.123 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 68 Average Difference: 0.010 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.476 ppm Count: 60 Average Difference: 0.360 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 2.546 ppm Count: 52 Average Difference: -0.335 +/- 2.548 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 61 Average Difference: 0.023 +/- 0.383 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.678 2.059 RESID 2 (C): HA 5.082 5.082 5.361 -0.279 RESID 2 (C): CA 53.264 53.264 57.682 -4.418 RESID 2 (C): CB 39.218 39.218 31.879 7.339 RESID 2 (C): H 9.003 9.003 9.137 -0.134 RESID 3 (V): N 126.716 126.716 120.409 6.307 RESID 3 (V): HA 4.177 4.177 4.291 -0.114 RESID 3 (V): CA 64.132 64.132 61.380 2.752 RESID 3 (V): CB 31.608 31.608 34.779 -3.171 RESID 3 (V): H 8.647 8.647 8.432 0.215 RESID 4 (A): N 134.327 134.327 129.203 5.124 RESID 4 (A): HA 4.773 4.773 4.778 -0.005 RESID 4 (A): CA 49.964 49.964 50.351 -0.387 RESID 4 (A): CB 22.047 22.047 22.020 0.027 RESID 4 (A): H 9.282 9.282 9.121 0.161 RESID 5 (N): N 119.560 119.560 119.971 -0.411 RESID 5 (N): HA 5.516 5.516 5.311 0.205 RESID 5 (N): CA 50.853 50.853 51.922 -1.069 RESID 5 (N): CB 40.194 40.194 43.349 -3.155 RESID 5 (N): H 8.760 8.760 8.590 0.170 RESID 6 (I): N 123.118 123.118 121.914 1.204 RESID 6 (I): HA 4.961 4.961 5.077 -0.116 RESID 6 (I): CA 57.398 57.398 59.486 -2.088 RESID 6 (I): CB 35.561 35.561 39.432 -3.871 RESID 6 (I): H 9.093 9.093 8.571 0.522 RESID 7 (L): N 128.607 128.607 125.443 3.164 RESID 7 (L): HA 5.399 5.399 4.937 0.462 RESID 7 (L): CA 52.382 52.382 53.549 -1.167 RESID 7 (L): CB 44.218 44.218 44.753 -0.535 RESID 7 (L): H 8.896 8.896 9.031 -0.135 RESID 8 (N): N 114.552 114.552 118.664 -4.112 RESID 8 (N): HA 4.847 4.847 4.916 -0.069 RESID 8 (N): CA 50.359 50.359 52.317 -1.958 RESID 8 (N): CB 39.476 39.476 39.575 -0.099 RESID 8 (N): H 8.341 8.341 8.357 -0.016 RESID 9 (I): N 120.261 120.261 120.378 -0.117 RESID 9 (I): HA 4.013 4.013 4.027 -0.014 RESID 9 (I): CA 63.509 63.509 63.878 -0.369 RESID 9 (I): CB 38.538 38.538 38.265 0.273 RESID 9 (I): H 8.713 8.713 8.734 -0.021 RESID 10 (N): N 117.798 117.798 115.941 1.857 RESID 10 (N): HA 4.897 4.897 4.775 0.122 RESID 10 (N): CA 52.939 52.939 53.034 -0.095 RESID 10 (N): CB 38.741 38.741 38.556 0.185 RESID 10 (N): H 7.242 7.242 7.946 -0.704 RESID 11 (E): N 112.166 112.166 116.139 -3.973 RESID 11 (E): HA 3.548 3.548 3.940 -0.392 RESID 11 (E): CA 58.111 58.111 57.165 0.946 RESID 11 (E): CB 25.932 25.932 27.623 -1.691 RESID 11 (E): H 8.242 8.242 8.022 0.220 RESID 12 (A): N 121.641 121.641 121.317 0.324 RESID 12 (A): HA 4.502 4.502 4.501 0.001 RESID 12 (A): CA 50.413 50.413 50.833 -0.420 RESID 12 (A): CB 19.623 19.623 20.021 -0.398 RESID 12 (A): H 7.798 7.798 7.922 -0.124 RESID 13 (V): N 121.315 121.315 127.113 -5.798 RESID 13 (V): HA 4.076 4.076 4.015 0.061 RESID 13 (V): CA 63.484 63.484 63.919 -0.435 RESID 13 (V): CB 31.277 31.277 30.824 0.453 RESID 13 (V): H 8.512 8.512 8.847 -0.335 RESID 14 (I): N 121.921 121.921 123.285 -1.364 RESID 14 (I): HA 4.635 4.635 4.517 0.118 RESID 14 (I): CA 61.188 61.188 61.029 0.159 RESID 14 (I): CB 39.644 39.644 38.521 1.123 RESID 14 (I): H 9.293 9.293 8.939 0.354 RESID 15 (A): N 123.193 123.193 122.122 1.071 RESID 15 (A): HA 4.624 4.624 4.928 -0.304 RESID 15 (A): CA 52.546 52.546 51.260 1.286 RESID 15 (A): CB 22.693 22.693 22.206 0.487 RESID 15 (A): H 7.941 7.941 7.730 0.211 RESID 16 (T): N 114.723 114.723 111.581 3.142 RESID 16 (T): HA 5.738 5.738 5.513 0.225 RESID 16 (T): CA 60.046 60.046 60.584 -0.538 RESID 16 (T): CB 70.929 70.929 72.271 -1.342 RESID 16 (T): H 8.582 8.582 8.543 0.039 RESID 17 (G): N 111.166 111.166 109.706 1.460 RESID 17 (G): CA 45.095 45.095 45.035 0.060 RESID 17 (G): H 8.576 8.576 8.506 0.070 RESID 18 (C): N 121.493 121.493 120.182 1.311 RESID 18 (C): HA 4.930 4.930 4.902 0.028 RESID 18 (C): CA 53.999 53.999 56.753 -2.754 RESID 18 (C): CB 39.899 39.899 28.349 11.550 RESID 18 (C): H 8.622 8.622 8.478 0.144 RESID 19 (V): N 131.185 131.185 127.648 3.537 RESID 19 (V): HA 4.019 4.019 4.625 -0.606 RESID 19 (V): CA 59.537 59.537 58.770 0.767 RESID 19 (V): CB 33.825 33.825 35.020 -1.195 RESID 19 (V): H 9.414 9.414 9.098 0.316 RESID 20 (P): HA 4.012 4.012 4.454 -0.442 RESID 20 (P): CA 62.492 62.492 62.050 0.442 RESID 20 (P): CB 31.931 31.931 32.272 -0.341 RESID 21 (A): N 127.518 127.518 121.871 5.647 RESID 21 (A): HA 3.907 3.907 4.127 -0.220 RESID 21 (A): CA 53.558 53.558 51.973 1.585 RESID 21 (A): CB 17.717 17.717 18.695 -0.978 RESID 21 (A): H 8.147 8.147 8.296 -0.149 RESID 22 (G): N 114.819 114.819 112.670 2.149 RESID 22 (G): CA 46.038 46.038 45.182 0.855 RESID 22 (G): H 7.292 7.292 8.147 -0.855 RESID 23 (G): N 111.300 111.300 107.571 3.729 RESID 23 (G): CA 44.366 44.366 44.068 0.298 RESID 23 (G): H 8.204 8.204 7.642 0.562 RESID 24 (E): N 116.771 116.771 118.470 -1.699 RESID 24 (E): HA 5.594 5.594 5.262 0.332 RESID 24 (E): CA 53.749 53.749 55.643 -1.894 RESID 24 (E): CB 35.193 35.193 33.048 2.145 RESID 24 (E): H 8.131 8.131 8.405 -0.274 RESID 25 (L): N 121.029 121.029 124.471 -3.442 RESID 25 (L): HA 4.465 4.465 4.704 -0.239 RESID 25 (L): CA 54.586 54.586 54.011 0.574 RESID 25 (L): CB 49.054 49.054 46.389 2.665 RESID 25 (L): H 8.899 8.899 8.900 -0.001 RESID 26 (R): N 128.131 128.131 123.865 4.266 RESID 26 (R): HA 4.864 4.864 4.783 0.081 RESID 26 (R): CA 55.359 55.359 55.620 -0.261 RESID 26 (R): CB 29.623 29.623 31.171 -1.548 RESID 26 (R): H 8.604 8.604 8.505 0.099 RESID 27 (I): N 129.246 129.246 125.339 3.907 RESID 27 (I): HA 4.202 4.202 3.977 0.225 RESID 27 (I): CA 60.765 60.765 59.747 1.018 RESID 27 (I): CB 40.383 40.383 41.157 -0.775 RESID 27 (I): H 9.029 9.029 8.649 0.380 RESID 28 (F): N 127.383 127.383 124.719 2.664 RESID 28 (F): HA 3.968 3.968 4.552 -0.584 RESID 28 (F): CA 58.921 58.921 56.370 2.551 RESID 28 (F): CB 39.444 39.444 38.119 1.325 RESID 28 (F): H 8.885 8.885 8.095 0.790 RESID 29 (V): N 124.164 124.164 120.038 4.126 RESID 29 (V): HA 3.887 3.887 4.621 -0.734 RESID 29 (V): CA 61.099 61.099 60.791 0.308 RESID 29 (V): CB 30.194 30.194 31.369 -1.175 RESID 29 (V): H 8.396 8.396 8.569 -0.173 RESID 30 (G): N 113.336 113.336 115.961 -2.625 RESID 30 (G): CA 46.252 46.252 44.743 1.508 RESID 30 (G): H 8.376 8.376 8.330 0.046 RESID 31 (S): H 8.290 8.290 8.535 -0.245 RESID 32 (S): N 114.602 114.602 117.175 -2.573 RESID 32 (S): HA 4.572 4.572 4.579 -0.007 RESID 32 (S): CA 59.632 59.632 58.587 1.045 RESID 32 (S): CB 64.882 64.882 64.534 0.348 RESID 32 (S): H 8.344 8.344 8.499 -0.155 RESID 33 (H): N 114.790 114.790 118.002 -3.212 RESID 33 (H): HA 4.881 4.881 4.683 0.198 RESID 33 (H): CA 55.139 55.139 55.746 -0.607 RESID 33 (H): CB 29.454 29.454 31.878 -2.424 RESID 33 (H): H 7.586 7.586 7.620 -0.034 RESID 34 (S): N 112.452 112.452 113.752 -1.300 RESID 34 (S): HA 4.651 4.651 5.351 -0.700 RESID 34 (S): CA 56.296 56.296 57.271 -0.975 RESID 34 (S): CB 66.406 66.406 66.221 0.185 RESID 34 (S): H 8.169 8.169 8.382 -0.213 RESID 35 (Y): N 116.118 116.118 119.260 -3.142 RESID 35 (Y): HA 5.047 5.047 4.812 0.235 RESID 35 (Y): CA 55.601 55.601 57.317 -1.716 RESID 35 (Y): CB 43.070 43.070 42.553 0.517 RESID 35 (Y): H 8.493 8.493 8.701 -0.208 RESID 36 (L): N 125.430 125.430 126.145 -0.715 RESID 36 (L): HA 4.565 4.565 4.659 -0.094 RESID 36 (L): CA 53.796 53.796 54.943 -1.147 RESID 36 (L): CB 41.810 41.810 43.293 -1.483 RESID 36 (L): H 8.476 8.476 8.945 -0.469 RESID 37 (I): N 129.763 129.763 126.834 2.929 RESID 37 (I): HA 4.607 4.607 4.391 0.216 RESID 37 (I): CA 57.337 57.337 59.123 -1.786 RESID 37 (I): CB 37.601 37.601 38.946 -1.345 RESID 37 (I): H 8.512 8.512 9.115 -0.603 RESID 38 (K): N 125.927 125.927 128.193 -2.266 RESID 38 (K): HA 4.958 4.958 4.950 0.008 RESID 38 (K): CA 54.054 54.054 54.669 -0.615 RESID 38 (K): CB 34.807 34.807 35.042 -0.235 RESID 38 (K): H 8.849 8.849 8.762 0.087 RESID 39 (A): N 124.260 124.260 130.773 -6.513 RESID 39 (A): HA 5.671 5.671 5.315 0.356 RESID 39 (A): CA 49.202 49.202 50.072 -0.870 RESID 39 (A): CB 23.170 23.170 20.864 2.306 RESID 39 (A): H 8.498 8.498 8.833 -0.335 RESID 40 (T): N 112.492 112.492 117.384 -4.892 RESID 40 (T): HA 4.651 4.651 4.396 0.255 RESID 40 (T): CA 60.482 60.482 60.845 -0.363 RESID 40 (T): CB 71.335 71.335 70.023 1.312 RESID 40 (T): H 8.996 8.996 8.358 0.638 RESID 41 (S): H 8.288 8.288 8.648 -0.360 RESID 42 (S): N 113.261 113.261 114.591 -1.330 RESID 42 (S): HA 4.636 4.636 4.616 0.020 RESID 42 (S): CA 57.101 57.101 57.639 -0.537 RESID 42 (S): CB 62.842 62.842 63.606 -0.764 RESID 42 (S): H 7.629 7.629 7.826 -0.197 RESID 43 (C): N 111.527 111.527 119.565 -8.038 RESID 43 (C): HA 4.311 4.311 4.099 0.212 RESID 43 (C): CA 54.093 54.093 59.688 -5.595 RESID 43 (C): CB 32.030 32.030 25.266 6.764 RESID 43 (C): H 8.008 8.008 7.819 0.189 RESID 44 (G): N 107.262 107.262 108.122 -0.860 RESID 44 (G): CA 45.585 45.585 44.660 0.925 RESID 44 (G): H 8.222 8.222 7.761 0.461 RESID 45 (L): N 127.185 127.185 126.289 0.896 RESID 45 (L): HA 5.586 5.586 5.331 0.255 RESID 45 (L): CA 53.741 53.741 54.435 -0.694 RESID 45 (L): CB 44.311 44.311 43.399 0.912 RESID 45 (L): H 8.684 8.684 8.406 0.278 RESID 46 (S): N 114.241 114.241 114.061 0.180 RESID 46 (S): HA 4.595 4.595 4.544 0.051 RESID 46 (S): CA 57.466 57.466 57.775 -0.309 RESID 46 (S): CB 65.844 65.844 64.674 1.170 RESID 46 (S): H 8.856 8.856 8.147 0.709 RESID 47 (L): N 120.302 120.302 123.898 -3.596 RESID 47 (L): HA 4.756 4.756 4.800 -0.044 RESID 47 (L): CA 53.725 53.725 55.732 -2.007 RESID 47 (L): CB 43.078 43.078 42.831 0.247 RESID 47 (L): H 8.482 8.482 8.669 -0.187 RESID 48 (T): N 119.533 119.533 114.360 5.173 RESID 48 (T): HA 4.211 4.211 4.361 -0.150 RESID 48 (T): CA 63.095 63.095 61.172 1.923 RESID 48 (T): CB 69.170 69.170 68.306 0.864 RESID 48 (T): H 8.472 8.472 8.499 -0.027 RESID 49 (N): N 120.348 120.348 123.302 -2.954 RESID 49 (N): HA 4.511 4.511 4.442 0.069 RESID 49 (N): CA 53.577 53.577 54.545 -0.968 RESID 49 (N): CB 37.381 37.381 38.185 -0.804 RESID 49 (N): H 8.967 8.967 8.632 0.335 RESID 50 (Q): N 114.907 114.907 117.032 -2.125 RESID 50 (Q): HA 4.672 4.672 4.557 0.115 RESID 50 (Q): CA 54.515 54.515 55.063 -0.548 RESID 50 (Q): CB 34.947 34.947 32.211 2.736 RESID 50 (Q): H 7.207 7.207 7.926 -0.719 RESID 51 (V): N 112.350 112.350 116.559 -4.209 RESID 51 (V): HA 4.430 4.430 4.451 -0.021 RESID 51 (V): CA 59.441 59.441 60.531 -1.090 RESID 51 (V): CB 34.108 34.108 32.771 1.337 RESID 51 (V): H 7.575 7.575 8.307 -0.732 RESID 52 (F): N 119.853 119.853 123.141 -3.288 RESID 52 (F): HA 4.422 4.422 4.644 -0.222 RESID 52 (F): CA 60.310 60.310 56.566 3.744 RESID 52 (F): CB 40.650 40.650 40.349 0.301 RESID 52 (F): H 8.221 8.221 8.257 -0.036 RESID 53 (I): N 116.505 116.505 113.728 2.777 RESID 53 (I): HA 4.688 4.688 4.233 0.455 RESID 53 (I): CA 59.582 59.582 60.250 -0.668 RESID 53 (I): CB 41.131 41.131 41.414 -0.283 RESID 53 (I): H 8.436 8.436 7.954 0.482 RESID 54 (N): N 113.329 113.329 118.896 -5.567 RESID 54 (N): HA 4.351 4.351 4.453 -0.102 RESID 54 (N): CA 54.129 54.129 54.455 -0.326 RESID 54 (N): CB 37.453 37.453 37.455 -0.002 RESID 54 (N): H 8.889 8.889 9.248 -0.359 RESID 55 (G): N 107.928 107.928 100.756 7.172 RESID 55 (G): CA 46.132 46.132 45.598 0.534 RESID 55 (G): H 8.911 8.911 8.554 0.357 RESID 56 (E): N 119.227 119.227 121.468 -2.241 RESID 56 (E): HA 4.590 4.590 4.732 -0.142 RESID 56 (E): CA 55.616 55.616 57.050 -1.434 RESID 56 (E): CB 30.193 30.193 30.825 -0.632 RESID 56 (E): H 7.646 7.646 8.413 -0.767 RESID 57 (S): N 109.621 109.621 119.405 -9.784 RESID 57 (S): HA 2.577 2.577 4.618 -2.041 RESID 57 (S): CA 57.073 57.073 57.034 0.039 RESID 57 (S): CB 64.367 64.367 65.324 -0.957 RESID 57 (S): H 7.939 7.939 8.367 -0.428 RESID 58 (V): N 115.887 115.887 116.400 -0.513 RESID 58 (V): HA 5.488 5.488 5.089 0.399 RESID 58 (V): CA 57.914 57.914 60.084 -2.171 RESID 58 (V): CB 34.794 34.794 34.187 0.607 RESID 58 (V): H 7.721 7.721 7.994 -0.273 RESID 59 (Q): N 126.845 126.845 123.648 3.197 RESID 59 (Q): HA 4.669 4.669 4.627 0.042 RESID 59 (Q): CA 53.560 53.560 53.758 -0.198 RESID 59 (Q): CB 33.889 33.889 33.546 0.343 RESID 59 (Q): H 9.107 9.107 8.872 0.235 RESID 60 (S): N 119.479 119.479 118.691 0.788 RESID 60 (S): HA 4.768 4.768 4.809 -0.041 RESID 60 (S): CA 58.438 58.438 58.005 0.433 RESID 60 (S): CB 63.484 63.484 63.344 0.140 RESID 60 (S): H 8.959 8.959 8.709 0.250 RESID 61 (G): N 113.757 113.757 112.854 0.903 RESID 61 (G): CA 44.893 44.893 45.530 -0.637 RESID 61 (G): H 8.287 8.287 8.356 -0.069 RESID 62 (G): N 108.329 108.329 107.282 1.047 RESID 62 (G): CA 43.932 43.932 44.401 -0.469 RESID 62 (G): H 7.868 7.868 7.420 0.448 RESID 63 (R): N 122.424 122.424 120.987 1.437 RESID 63 (R): HA 5.229 5.229 4.676 0.552 RESID 63 (R): CA 54.037 54.037 55.162 -1.125 RESID 63 (R): CB 31.849 31.849 31.039 0.810 RESID 63 (R): H 8.730 8.730 8.307 0.423 N HA C CA CB H RESID 3 (V): 6.307 -0.114 ----- 2.752 -3.171 0.215 RESID 4 (A): 5.124 -0.005 ----- -0.387 0.027 0.161 RESID 5 (N): -0.411 0.205 ----- -1.069 -3.155 0.170 RESID 6 (I): 1.204 -0.116 ----- -2.088 -3.871 0.522 RESID 7 (L): 3.164 0.462 ----- -1.167 -0.535 -0.135 RESID 8 (N): -4.112 -0.069 ----- -1.958 -0.099 -0.016 RESID 9 (I): -0.117 -0.014 ----- -0.369 0.273 -0.021 RESID 10 (N): 1.857 0.122 ----- -0.095 0.185 -0.704 RESID 11 (E): -3.973 -0.392 ----- 0.946 -1.691 0.220 RESID 12 (A): 0.324 0.001 ----- -0.420 -0.398 -0.124 RESID 13 (V): -5.798 0.061 ----- -0.435 0.453 -0.335 RESID 14 (I): -1.364 0.118 ----- 0.159 1.123 0.354 RESID 15 (A): 1.071 -0.304 ----- 1.286 0.487 0.211 RESID 16 (T): 3.142 0.225 ----- -0.538 -1.342 0.039 RESID 17 (G): 1.460 ----- ----- 0.060 ----- 0.070 RESID 18 (C): 1.311 0.028 ----- -2.754 11.550 0.144 RESID 19 (V): 3.537 -0.606 ----- 0.767 -1.195 0.316 RESID 20 (P): ----- -0.442 ----- 0.442 -0.341 ----- RESID 21 (A): 5.647 -0.220 ----- 1.585 -0.978 -0.149 RESID 22 (G): 2.149 ----- ----- 0.855 ----- -0.855 RESID 23 (G): 3.729 ----- ----- 0.298 ----- 0.562 RESID 24 (E): -1.699 0.332 ----- -1.894 2.145 -0.274 RESID 25 (L): -3.442 -0.239 ----- 0.574 2.665 -0.001 RESID 26 (R): 4.266 0.081 ----- -0.261 -1.548 0.099 RESID 27 (I): 3.907 0.225 ----- 1.018 -0.775 0.380 RESID 28 (F): 2.664 -0.584 ----- 2.551 1.325 0.790 RESID 29 (V): 4.126 -0.734 ----- 0.308 -1.175 -0.173 RESID 30 (G): -2.625 ----- ----- 1.508 ----- 0.046 RESID 31 (S): ----- ----- ----- ----- ----- -0.245 RESID 32 (S): -2.573 -0.007 ----- 1.045 0.348 -0.155 RESID 33 (H): -3.212 0.198 ----- -0.607 -2.424 -0.034 RESID 34 (S): -1.300 -0.700 ----- -0.975 0.185 -0.213 RESID 35 (Y): -3.142 0.235 ----- -1.716 0.517 -0.208 RESID 36 (L): -0.715 -0.094 ----- -1.147 -1.483 -0.469 RESID 37 (I): 2.929 0.216 ----- -1.786 -1.345 -0.603 RESID 38 (K): -2.266 0.008 ----- -0.615 -0.235 0.087 RESID 39 (A): -6.513 0.356 ----- -0.870 2.306 -0.335 RESID 40 (T): -4.892 0.255 ----- -0.363 1.312 0.638 RESID 41 (S): ----- ----- ----- ----- ----- -0.360 RESID 42 (S): -1.330 0.020 ----- -0.537 -0.764 -0.197 RESID 43 (C): -8.038 0.212 ----- -5.595 6.764 0.189 RESID 44 (G): -0.860 ----- ----- 0.925 ----- 0.461 RESID 45 (L): 0.896 0.255 ----- -0.694 0.912 0.278 RESID 46 (S): 0.180 0.051 ----- -0.309 1.170 0.709 RESID 47 (L): -3.596 -0.044 ----- -2.007 0.247 -0.187 RESID 48 (T): 5.173 -0.150 ----- 1.923 0.864 -0.027 RESID 49 (N): -2.954 0.069 ----- -0.968 -0.804 0.335 RESID 50 (Q): -2.125 0.115 ----- -0.548 2.736 -0.719 RESID 51 (V): -4.209 -0.021 ----- -1.090 1.337 -0.732 RESID 52 (F): -3.288 -0.222 ----- 3.744 0.301 -0.036 RESID 53 (I): 2.777 0.455 ----- -0.668 -0.283 0.482 RESID 54 (N): -5.567 -0.102 ----- -0.326 -0.002 -0.359 RESID 55 (G): 7.172 ----- ----- 0.534 ----- 0.357 RESID 56 (E): -2.241 -0.142 ----- -1.434 -0.632 -0.767 RESID 57 (S): -9.784 -2.041 ----- 0.039 -0.957 -0.428 RESID 58 (V): -0.513 0.399 ----- -2.171 0.607 -0.273 RESID 59 (Q): 3.197 0.042 ----- -0.198 0.343 0.235 RESID 60 (S): 0.788 -0.041 ----- 0.433 0.140 0.250 RESID 61 (G): 0.903 ----- ----- -0.637 ----- -0.069 RESID 62 (G): 1.047 ----- ----- -0.469 ----- 0.448 RESID 63 (R): 1.437 0.552 ----- -1.125 0.810 0.423 DATA CS_STAT_INFO N RMS: 3.625 ppm Count: 59 Average Difference: 0.154 +/- 3.652 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 68 Average Difference: 0.014 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 60 Average Difference: 0.349 +/- 1.527 ppm DATA CS_STAT_INFO CB RMS: 2.515 ppm Count: 52 Average Difference: -0.371 +/- 2.512 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 61 Average Difference: 0.002 +/- 0.380 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.762 0.975 RESID 2 (C): HA 5.082 5.082 5.550 -0.468 RESID 2 (C): CA 53.264 53.264 56.950 -3.686 RESID 2 (C): CB 39.218 39.218 30.993 8.225 RESID 2 (C): H 9.003 9.003 9.044 -0.041 RESID 3 (V): N 126.716 126.716 122.869 3.847 RESID 3 (V): HA 4.177 4.177 4.321 -0.144 RESID 3 (V): CA 64.132 64.132 61.445 2.687 RESID 3 (V): CB 31.608 31.608 34.503 -2.895 RESID 3 (V): H 8.647 8.647 8.383 0.264 RESID 4 (A): N 134.327 134.327 127.727 6.600 RESID 4 (A): HA 4.773 4.773 5.235 -0.462 RESID 4 (A): CA 49.964 49.964 50.218 -0.254 RESID 4 (A): CB 22.047 22.047 22.146 -0.099 RESID 4 (A): H 9.282 9.282 8.916 0.366 RESID 5 (N): N 119.560 119.560 121.275 -1.715 RESID 5 (N): HA 5.516 5.516 5.389 0.127 RESID 5 (N): CA 50.853 50.853 51.807 -0.954 RESID 5 (N): CB 40.194 40.194 42.735 -2.541 RESID 5 (N): H 8.760 8.760 8.875 -0.115 RESID 6 (I): N 123.118 123.118 122.831 0.287 RESID 6 (I): HA 4.961 4.961 5.023 -0.062 RESID 6 (I): CA 57.398 57.398 59.677 -2.279 RESID 6 (I): CB 35.561 35.561 38.673 -3.112 RESID 6 (I): H 9.093 9.093 8.536 0.557 RESID 7 (L): N 128.607 128.607 125.494 3.113 RESID 7 (L): HA 5.399 5.399 5.039 0.360 RESID 7 (L): CA 52.382 52.382 53.438 -1.056 RESID 7 (L): CB 44.218 44.218 44.781 -0.563 RESID 7 (L): H 8.896 8.896 8.967 -0.071 RESID 8 (N): N 114.552 114.552 118.838 -4.286 RESID 8 (N): HA 4.847 4.847 4.944 -0.097 RESID 8 (N): CA 50.359 50.359 51.505 -1.146 RESID 8 (N): CB 39.476 39.476 39.103 0.373 RESID 8 (N): H 8.341 8.341 8.323 0.018 RESID 9 (I): N 120.261 120.261 118.204 2.057 RESID 9 (I): HA 4.013 4.013 3.981 0.032 RESID 9 (I): CA 63.509 63.509 63.868 -0.359 RESID 9 (I): CB 38.538 38.538 37.729 0.809 RESID 9 (I): H 8.713 8.713 8.562 0.151 RESID 10 (N): N 117.798 117.798 115.961 1.837 RESID 10 (N): HA 4.897 4.897 4.768 0.129 RESID 10 (N): CA 52.939 52.939 53.136 -0.197 RESID 10 (N): CB 38.741 38.741 38.831 -0.090 RESID 10 (N): H 7.242 7.242 8.021 -0.779 RESID 11 (E): N 112.166 112.166 115.148 -2.982 RESID 11 (E): HA 3.548 3.548 3.875 -0.327 RESID 11 (E): CA 58.111 58.111 57.388 0.723 RESID 11 (E): CB 25.932 25.932 26.868 -0.936 RESID 11 (E): H 8.242 8.242 8.145 0.097 RESID 12 (A): N 121.641 121.641 121.055 0.586 RESID 12 (A): HA 4.502 4.502 4.626 -0.124 RESID 12 (A): CA 50.413 50.413 50.613 -0.200 RESID 12 (A): CB 19.623 19.623 20.487 -0.864 RESID 12 (A): H 7.798 7.798 8.681 -0.883 RESID 13 (V): N 121.315 121.315 126.984 -5.669 RESID 13 (V): HA 4.076 4.076 4.020 0.056 RESID 13 (V): CA 63.484 63.484 64.323 -0.839 RESID 13 (V): CB 31.277 31.277 31.208 0.069 RESID 13 (V): H 8.512 8.512 8.807 -0.295 RESID 14 (I): N 121.921 121.921 123.657 -1.736 RESID 14 (I): HA 4.635 4.635 4.530 0.105 RESID 14 (I): CA 61.188 61.188 60.711 0.478 RESID 14 (I): CB 39.644 39.644 38.676 0.968 RESID 14 (I): H 9.293 9.293 8.941 0.352 RESID 15 (A): N 123.193 123.193 123.039 0.154 RESID 15 (A): HA 4.624 4.624 4.850 -0.226 RESID 15 (A): CA 52.546 52.546 51.384 1.162 RESID 15 (A): CB 22.693 22.693 22.096 0.597 RESID 15 (A): H 7.941 7.941 7.844 0.097 RESID 16 (T): N 114.723 114.723 111.895 2.828 RESID 16 (T): HA 5.738 5.738 5.522 0.216 RESID 16 (T): CA 60.046 60.046 60.304 -0.258 RESID 16 (T): CB 70.929 70.929 72.183 -1.254 RESID 16 (T): H 8.582 8.582 8.584 -0.002 RESID 17 (G): N 111.166 111.166 107.631 3.535 RESID 17 (G): CA 45.095 45.095 45.285 -0.190 RESID 17 (G): H 8.576 8.576 8.372 0.204 RESID 18 (C): N 121.493 121.493 120.180 1.313 RESID 18 (C): HA 4.930 4.930 5.068 -0.138 RESID 18 (C): CA 53.999 53.999 57.026 -3.026 RESID 18 (C): CB 39.899 39.899 28.717 11.182 RESID 18 (C): H 8.622 8.622 8.384 0.238 RESID 19 (V): N 131.185 131.185 128.286 2.899 RESID 19 (V): HA 4.019 4.019 4.614 -0.595 RESID 19 (V): CA 59.537 59.537 58.901 0.636 RESID 19 (V): CB 33.825 33.825 34.941 -1.116 RESID 19 (V): H 9.414 9.414 9.245 0.169 RESID 20 (P): HA 4.012 4.012 4.473 -0.461 RESID 20 (P): CA 62.492 62.492 62.441 0.050 RESID 20 (P): CB 31.931 31.931 32.387 -0.456 RESID 21 (A): N 127.518 127.518 121.877 5.641 RESID 21 (A): HA 3.907 3.907 4.112 -0.205 RESID 21 (A): CA 53.558 53.558 52.663 0.895 RESID 21 (A): CB 17.717 17.717 18.434 -0.717 RESID 21 (A): H 8.147 8.147 8.122 0.025 RESID 22 (G): N 114.819 114.819 113.464 1.355 RESID 22 (G): CA 46.038 46.038 45.225 0.813 RESID 22 (G): H 7.292 7.292 8.855 -1.563 RESID 23 (G): N 111.300 111.300 107.259 4.041 RESID 23 (G): CA 44.366 44.366 44.426 -0.060 RESID 23 (G): H 8.204 8.204 7.619 0.585 RESID 24 (E): N 116.771 116.771 118.035 -1.264 RESID 24 (E): HA 5.594 5.594 5.091 0.503 RESID 24 (E): CA 53.749 53.749 55.623 -1.874 RESID 24 (E): CB 35.193 35.193 33.259 1.934 RESID 24 (E): H 8.131 8.131 8.306 -0.175 RESID 25 (L): N 121.029 121.029 122.019 -0.990 RESID 25 (L): HA 4.465 4.465 4.666 -0.201 RESID 25 (L): CA 54.586 54.586 53.944 0.642 RESID 25 (L): CB 49.054 49.054 47.058 1.996 RESID 25 (L): H 8.899 8.899 8.926 -0.027 RESID 26 (R): N 128.131 128.131 124.258 3.873 RESID 26 (R): HA 4.864 4.864 4.568 0.296 RESID 26 (R): CA 55.359 55.359 55.524 -0.165 RESID 26 (R): CB 29.623 29.623 30.276 -0.653 RESID 26 (R): H 8.604 8.604 8.456 0.148 RESID 27 (I): N 129.246 129.246 126.779 2.467 RESID 27 (I): HA 4.202 4.202 3.779 0.423 RESID 27 (I): CA 60.765 60.765 60.559 0.206 RESID 27 (I): CB 40.383 40.383 39.681 0.702 RESID 27 (I): H 9.029 9.029 8.523 0.506 RESID 28 (F): N 127.383 127.383 125.084 2.299 RESID 28 (F): HA 3.968 3.968 4.878 -0.910 RESID 28 (F): CA 58.921 58.921 56.715 2.206 RESID 28 (F): CB 39.444 39.444 38.697 0.747 RESID 28 (F): H 8.885 8.885 8.268 0.617 RESID 29 (V): N 124.164 124.164 125.797 -1.633 RESID 29 (V): HA 3.887 3.887 4.294 -0.407 RESID 29 (V): CA 61.099 61.099 61.812 -0.713 RESID 29 (V): CB 30.194 30.194 31.752 -1.558 RESID 29 (V): H 8.396 8.396 8.264 0.132 RESID 30 (G): N 113.336 113.336 112.771 0.565 RESID 30 (G): CA 46.252 46.252 44.276 1.976 RESID 30 (G): H 8.376 8.376 7.662 0.714 RESID 31 (S): H 8.290 8.290 8.699 -0.409 RESID 32 (S): N 114.602 114.602 114.498 0.104 RESID 32 (S): HA 4.572 4.572 4.583 -0.011 RESID 32 (S): CA 59.632 59.632 57.672 1.960 RESID 32 (S): CB 64.882 64.882 64.509 0.373 RESID 32 (S): H 8.344 8.344 8.018 0.326 RESID 33 (H): N 114.790 114.790 120.787 -5.997 RESID 33 (H): HA 4.881 4.881 4.554 0.327 RESID 33 (H): CA 55.139 55.139 56.891 -1.752 RESID 33 (H): CB 29.454 29.454 32.550 -3.096 RESID 33 (H): H 7.586 7.586 8.171 -0.585 RESID 34 (S): N 112.452 112.452 116.403 -3.951 RESID 34 (S): HA 4.651 4.651 5.152 -0.501 RESID 34 (S): CA 56.296 56.296 57.714 -1.418 RESID 34 (S): CB 66.406 66.406 66.552 -0.146 RESID 34 (S): H 8.169 8.169 8.372 -0.203 RESID 35 (Y): N 116.118 116.118 120.285 -4.167 RESID 35 (Y): HA 5.047 5.047 4.701 0.346 RESID 35 (Y): CA 55.601 55.601 57.426 -1.825 RESID 35 (Y): CB 43.070 43.070 42.264 0.806 RESID 35 (Y): H 8.493 8.493 8.847 -0.354 RESID 36 (L): N 125.430 125.430 125.722 -0.292 RESID 36 (L): HA 4.565 4.565 4.743 -0.178 RESID 36 (L): CA 53.796 53.796 54.828 -1.032 RESID 36 (L): CB 41.810 41.810 43.302 -1.492 RESID 36 (L): H 8.476 8.476 8.828 -0.352 RESID 37 (I): N 129.763 129.763 126.955 2.808 RESID 37 (I): HA 4.607 4.607 4.526 0.081 RESID 37 (I): CA 57.337 57.337 58.993 -1.656 RESID 37 (I): CB 37.601 37.601 38.751 -1.150 RESID 37 (I): H 8.512 8.512 9.173 -0.661 RESID 38 (K): N 125.927 125.927 128.105 -2.178 RESID 38 (K): HA 4.958 4.958 4.890 0.068 RESID 38 (K): CA 54.054 54.054 54.631 -0.577 RESID 38 (K): CB 34.807 34.807 35.226 -0.419 RESID 38 (K): H 8.849 8.849 9.024 -0.175 RESID 39 (A): N 124.260 124.260 131.273 -7.013 RESID 39 (A): HA 5.671 5.671 5.240 0.431 RESID 39 (A): CA 49.202 49.202 49.999 -0.797 RESID 39 (A): CB 23.170 23.170 21.030 2.140 RESID 39 (A): H 8.498 8.498 8.706 -0.208 RESID 40 (T): N 112.492 112.492 115.525 -3.033 RESID 40 (T): HA 4.651 4.651 4.483 0.168 RESID 40 (T): CA 60.482 60.482 60.966 -0.484 RESID 40 (T): CB 71.335 71.335 69.894 1.441 RESID 40 (T): H 8.996 8.996 8.264 0.732 RESID 41 (S): H 8.288 8.288 8.640 -0.352 RESID 42 (S): N 113.261 113.261 115.129 -1.868 RESID 42 (S): HA 4.636 4.636 4.627 0.009 RESID 42 (S): CA 57.101 57.101 58.021 -0.920 RESID 42 (S): CB 62.842 62.842 63.640 -0.798 RESID 42 (S): H 7.629 7.629 7.779 -0.150 RESID 43 (C): N 111.527 111.527 118.856 -7.329 RESID 43 (C): HA 4.311 4.311 4.109 0.202 RESID 43 (C): CA 54.093 54.093 59.584 -5.491 RESID 43 (C): CB 32.030 32.030 25.437 6.593 RESID 43 (C): H 8.008 8.008 7.803 0.205 RESID 44 (G): N 107.262 107.262 108.187 -0.925 RESID 44 (G): CA 45.585 45.585 44.678 0.907 RESID 44 (G): H 8.222 8.222 7.775 0.447 RESID 45 (L): N 127.185 127.185 125.684 1.501 RESID 45 (L): HA 5.586 5.586 5.091 0.495 RESID 45 (L): CA 53.741 53.741 54.739 -0.998 RESID 45 (L): CB 44.311 44.311 43.197 1.114 RESID 45 (L): H 8.684 8.684 8.466 0.218 RESID 46 (S): N 114.241 114.241 115.812 -1.571 RESID 46 (S): HA 4.595 4.595 4.550 0.045 RESID 46 (S): CA 57.466 57.466 57.828 -0.362 RESID 46 (S): CB 65.844 65.844 65.015 0.829 RESID 46 (S): H 8.856 8.856 7.952 0.904 RESID 47 (L): N 120.302 120.302 123.972 -3.670 RESID 47 (L): HA 4.756 4.756 4.714 0.042 RESID 47 (L): CA 53.725 53.725 55.755 -2.030 RESID 47 (L): CB 43.078 43.078 43.121 -0.043 RESID 47 (L): H 8.482 8.482 8.635 -0.153 RESID 48 (T): N 119.533 119.533 116.470 3.063 RESID 48 (T): HA 4.211 4.211 4.449 -0.238 RESID 48 (T): CA 63.095 63.095 61.886 1.209 RESID 48 (T): CB 69.170 69.170 68.591 0.579 RESID 48 (T): H 8.472 8.472 8.420 0.052 RESID 49 (N): N 120.348 120.348 120.939 -0.591 RESID 49 (N): HA 4.511 4.511 4.502 0.009 RESID 49 (N): CA 53.577 53.577 54.356 -0.779 RESID 49 (N): CB 37.381 37.381 38.294 -0.912 RESID 49 (N): H 8.967 8.967 8.696 0.271 RESID 50 (Q): N 114.907 114.907 117.041 -2.134 RESID 50 (Q): HA 4.672 4.672 4.511 0.161 RESID 50 (Q): CA 54.515 54.515 54.841 -0.326 RESID 50 (Q): CB 34.947 34.947 31.787 3.160 RESID 50 (Q): H 7.207 7.207 7.947 -0.740 RESID 51 (V): N 112.350 112.350 114.867 -2.517 RESID 51 (V): HA 4.430 4.430 4.575 -0.145 RESID 51 (V): CA 59.441 59.441 59.935 -0.494 RESID 51 (V): CB 34.108 34.108 33.922 0.186 RESID 51 (V): H 7.575 7.575 8.170 -0.595 RESID 52 (F): N 119.853 119.853 119.611 0.242 RESID 52 (F): HA 4.422 4.422 4.670 -0.248 RESID 52 (F): CA 60.310 60.310 57.374 2.936 RESID 52 (F): CB 40.650 40.650 41.309 -0.659 RESID 52 (F): H 8.221 8.221 8.270 -0.049 RESID 53 (I): N 116.505 116.505 119.332 -2.827 RESID 53 (I): HA 4.688 4.688 4.638 0.050 RESID 53 (I): CA 59.582 59.582 60.500 -0.918 RESID 53 (I): CB 41.131 41.131 40.900 0.231 RESID 53 (I): H 8.436 8.436 8.189 0.247 RESID 54 (N): N 113.329 113.329 118.860 -5.531 RESID 54 (N): HA 4.351 4.351 4.462 -0.111 RESID 54 (N): CA 54.129 54.129 53.571 0.558 RESID 54 (N): CB 37.453 37.453 36.757 0.696 RESID 54 (N): H 8.889 8.889 9.053 -0.164 RESID 55 (G): N 107.928 107.928 101.285 6.643 RESID 55 (G): CA 46.132 46.132 45.689 0.443 RESID 55 (G): H 8.911 8.911 8.487 0.424 RESID 56 (E): N 119.227 119.227 119.883 -0.656 RESID 56 (E): HA 4.590 4.590 4.828 -0.238 RESID 56 (E): CA 55.616 55.616 55.911 -0.295 RESID 56 (E): CB 30.193 30.193 31.899 -1.706 RESID 56 (E): H 7.646 7.646 7.861 -0.215 RESID 57 (S): N 109.621 109.621 116.556 -6.935 RESID 57 (S): HA 2.577 2.577 4.162 -1.585 RESID 57 (S): CA 57.073 57.073 57.077 -0.004 RESID 57 (S): CB 64.367 64.367 65.343 -0.976 RESID 57 (S): H 7.939 7.939 8.379 -0.440 RESID 58 (V): N 115.887 115.887 118.132 -2.245 RESID 58 (V): HA 5.488 5.488 5.018 0.470 RESID 58 (V): CA 57.914 57.914 59.895 -1.981 RESID 58 (V): CB 34.794 34.794 34.301 0.493 RESID 58 (V): H 7.721 7.721 8.007 -0.286 RESID 59 (Q): N 126.845 126.845 122.882 3.963 RESID 59 (Q): HA 4.669 4.669 4.816 -0.147 RESID 59 (Q): CA 53.560 53.560 54.169 -0.609 RESID 59 (Q): CB 33.889 33.889 32.560 1.329 RESID 59 (Q): H 9.107 9.107 8.843 0.264 RESID 60 (S): N 119.479 119.479 118.757 0.722 RESID 60 (S): HA 4.768 4.768 5.175 -0.407 RESID 60 (S): CA 58.438 58.438 56.924 1.514 RESID 60 (S): CB 63.484 63.484 62.906 0.578 RESID 60 (S): H 8.959 8.959 8.638 0.321 RESID 61 (G): N 113.757 113.757 110.482 3.275 RESID 61 (G): CA 44.893 44.893 45.590 -0.697 RESID 61 (G): H 8.287 8.287 8.438 -0.151 RESID 62 (G): N 108.329 108.329 107.648 0.681 RESID 62 (G): CA 43.932 43.932 44.578 -0.646 RESID 62 (G): H 7.868 7.868 7.525 0.343 RESID 63 (R): N 122.424 122.424 121.824 0.600 RESID 63 (R): HA 5.229 5.229 5.071 0.158 RESID 63 (R): CA 54.037 54.037 53.652 0.385 RESID 63 (R): CB 31.849 31.849 31.427 0.422 RESID 63 (R): H 8.730 8.730 8.233 0.497 N HA C CA CB H RESID 3 (V): 3.847 -0.144 ----- 2.687 -2.895 0.264 RESID 4 (A): 6.600 -0.462 ----- -0.254 -0.099 0.366 RESID 5 (N): -1.715 0.127 ----- -0.954 -2.541 -0.115 RESID 6 (I): 0.287 -0.062 ----- -2.279 -3.112 0.557 RESID 7 (L): 3.113 0.360 ----- -1.056 -0.563 -0.071 RESID 8 (N): -4.286 -0.097 ----- -1.146 0.373 0.018 RESID 9 (I): 2.057 0.032 ----- -0.359 0.809 0.151 RESID 10 (N): 1.837 0.129 ----- -0.197 -0.090 -0.779 RESID 11 (E): -2.982 -0.327 ----- 0.723 -0.936 0.097 RESID 12 (A): 0.586 -0.124 ----- -0.200 -0.864 -0.883 RESID 13 (V): -5.669 0.056 ----- -0.839 0.069 -0.295 RESID 14 (I): -1.736 0.105 ----- 0.478 0.968 0.352 RESID 15 (A): 0.154 -0.226 ----- 1.162 0.597 0.097 RESID 16 (T): 2.828 0.216 ----- -0.258 -1.254 -0.002 RESID 17 (G): 3.535 ----- ----- -0.190 ----- 0.204 RESID 18 (C): 1.313 -0.138 ----- -3.026 11.182 0.238 RESID 19 (V): 2.899 -0.595 ----- 0.636 -1.116 0.169 RESID 20 (P): ----- -0.461 ----- 0.050 -0.456 ----- RESID 21 (A): 5.641 -0.205 ----- 0.895 -0.717 0.025 RESID 22 (G): 1.355 ----- ----- 0.813 ----- -1.563 RESID 23 (G): 4.041 ----- ----- -0.060 ----- 0.585 RESID 24 (E): -1.264 0.503 ----- -1.874 1.934 -0.175 RESID 25 (L): -0.990 -0.201 ----- 0.642 1.996 -0.027 RESID 26 (R): 3.873 0.296 ----- -0.165 -0.653 0.148 RESID 27 (I): 2.467 0.423 ----- 0.206 0.702 0.506 RESID 28 (F): 2.299 -0.910 ----- 2.206 0.747 0.617 RESID 29 (V): -1.633 -0.407 ----- -0.713 -1.558 0.132 RESID 30 (G): 0.565 ----- ----- 1.976 ----- 0.714 RESID 31 (S): ----- ----- ----- ----- ----- -0.409 RESID 32 (S): 0.104 -0.011 ----- 1.960 0.373 0.326 RESID 33 (H): -5.997 0.327 ----- -1.752 -3.096 -0.585 RESID 34 (S): -3.951 -0.501 ----- -1.418 -0.146 -0.203 RESID 35 (Y): -4.167 0.346 ----- -1.825 0.806 -0.354 RESID 36 (L): -0.292 -0.178 ----- -1.032 -1.492 -0.352 RESID 37 (I): 2.808 0.081 ----- -1.656 -1.150 -0.661 RESID 38 (K): -2.178 0.068 ----- -0.577 -0.419 -0.175 RESID 39 (A): -7.013 0.431 ----- -0.797 2.140 -0.208 RESID 40 (T): -3.033 0.168 ----- -0.484 1.441 0.732 RESID 41 (S): ----- ----- ----- ----- ----- -0.352 RESID 42 (S): -1.868 0.009 ----- -0.920 -0.798 -0.150 RESID 43 (C): -7.329 0.202 ----- -5.491 6.593 0.205 RESID 44 (G): -0.925 ----- ----- 0.907 ----- 0.447 RESID 45 (L): 1.501 0.495 ----- -0.998 1.114 0.218 RESID 46 (S): -1.571 0.045 ----- -0.362 0.829 0.904 RESID 47 (L): -3.670 0.042 ----- -2.030 -0.043 -0.153 RESID 48 (T): 3.063 -0.238 ----- 1.209 0.579 0.052 RESID 49 (N): -0.591 0.009 ----- -0.779 -0.912 0.271 RESID 50 (Q): -2.134 0.161 ----- -0.326 3.160 -0.740 RESID 51 (V): -2.517 -0.145 ----- -0.494 0.186 -0.595 RESID 52 (F): 0.242 -0.248 ----- 2.936 -0.659 -0.049 RESID 53 (I): -2.827 0.050 ----- -0.918 0.231 0.247 RESID 54 (N): -5.531 -0.111 ----- 0.558 0.696 -0.164 RESID 55 (G): 6.643 ----- ----- 0.443 ----- 0.424 RESID 56 (E): -0.656 -0.238 ----- -0.295 -1.706 -0.215 RESID 57 (S): -6.935 -1.585 ----- -0.004 -0.976 -0.440 RESID 58 (V): -2.245 0.470 ----- -1.981 0.493 -0.286 RESID 59 (Q): 3.963 -0.147 ----- -0.609 1.329 0.264 RESID 60 (S): 0.722 -0.407 ----- 1.514 0.578 0.321 RESID 61 (G): 3.275 ----- ----- -0.697 ----- -0.151 RESID 62 (G): 0.681 ----- ----- -0.646 ----- 0.343 RESID 63 (R): 0.600 0.158 ----- 0.385 0.422 0.497 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 59 Average Difference: 0.201 +/- 3.357 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 68 Average Difference: 0.031 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.479 ppm Count: 60 Average Difference: 0.349 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 2.488 ppm Count: 52 Average Difference: -0.391 +/- 2.481 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 61 Average Difference: -0.005 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.565 1.172 RESID 2 (C): HA 5.082 5.082 5.054 0.028 RESID 2 (C): CA 53.264 53.264 57.138 -3.874 RESID 2 (C): CB 39.218 39.218 31.054 8.164 RESID 2 (C): H 9.003 9.003 8.922 0.081 RESID 3 (V): N 126.716 126.716 120.905 5.811 RESID 3 (V): HA 4.177 4.177 4.362 -0.185 RESID 3 (V): CA 64.132 64.132 60.782 3.350 RESID 3 (V): CB 31.608 31.608 34.588 -2.980 RESID 3 (V): H 8.647 8.647 8.513 0.134 RESID 4 (A): N 134.327 134.327 128.281 6.046 RESID 4 (A): HA 4.773 4.773 4.739 0.034 RESID 4 (A): CA 49.964 49.964 50.325 -0.361 RESID 4 (A): CB 22.047 22.047 22.348 -0.301 RESID 4 (A): H 9.282 9.282 8.774 0.508 RESID 5 (N): N 119.560 119.560 119.655 -0.095 RESID 5 (N): HA 5.516 5.516 5.354 0.162 RESID 5 (N): CA 50.853 50.853 51.919 -1.066 RESID 5 (N): CB 40.194 40.194 43.413 -3.219 RESID 5 (N): H 8.760 8.760 8.624 0.136 RESID 6 (I): N 123.118 123.118 122.399 0.719 RESID 6 (I): HA 4.961 4.961 5.066 -0.105 RESID 6 (I): CA 57.398 57.398 59.438 -2.040 RESID 6 (I): CB 35.561 35.561 39.256 -3.695 RESID 6 (I): H 9.093 9.093 8.645 0.448 RESID 7 (L): N 128.607 128.607 126.407 2.200 RESID 7 (L): HA 5.399 5.399 5.090 0.309 RESID 7 (L): CA 52.382 52.382 53.494 -1.112 RESID 7 (L): CB 44.218 44.218 44.517 -0.300 RESID 7 (L): H 8.896 8.896 9.131 -0.235 RESID 8 (N): N 114.552 114.552 119.429 -4.877 RESID 8 (N): HA 4.847 4.847 4.921 -0.074 RESID 8 (N): CA 50.359 50.359 51.483 -1.124 RESID 8 (N): CB 39.476 39.476 39.196 0.280 RESID 8 (N): H 8.341 8.341 8.535 -0.194 RESID 9 (I): N 120.261 120.261 119.171 1.090 RESID 9 (I): HA 4.013 4.013 4.095 -0.082 RESID 9 (I): CA 63.509 63.509 63.143 0.366 RESID 9 (I): CB 38.538 38.538 38.101 0.437 RESID 9 (I): H 8.713 8.713 8.690 0.023 RESID 10 (N): N 117.798 117.798 116.673 1.125 RESID 10 (N): HA 4.897 4.897 4.786 0.111 RESID 10 (N): CA 52.939 52.939 53.046 -0.107 RESID 10 (N): CB 38.741 38.741 39.253 -0.512 RESID 10 (N): H 7.242 7.242 8.122 -0.880 RESID 11 (E): N 112.166 112.166 114.976 -2.810 RESID 11 (E): HA 3.548 3.548 3.923 -0.375 RESID 11 (E): CA 58.111 58.111 57.507 0.604 RESID 11 (E): CB 25.932 25.932 26.867 -0.935 RESID 11 (E): H 8.242 8.242 8.192 0.050 RESID 12 (A): N 121.641 121.641 121.179 0.462 RESID 12 (A): HA 4.502 4.502 4.613 -0.111 RESID 12 (A): CA 50.413 50.413 50.719 -0.306 RESID 12 (A): CB 19.623 19.623 20.699 -1.076 RESID 12 (A): H 7.798 7.798 8.679 -0.881 RESID 13 (V): N 121.315 121.315 126.382 -5.067 RESID 13 (V): HA 4.076 4.076 4.005 0.071 RESID 13 (V): CA 63.484 63.484 64.050 -0.566 RESID 13 (V): CB 31.277 31.277 30.890 0.387 RESID 13 (V): H 8.512 8.512 8.841 -0.329 RESID 14 (I): N 121.921 121.921 123.654 -1.733 RESID 14 (I): HA 4.635 4.635 4.569 0.066 RESID 14 (I): CA 61.188 61.188 61.020 0.168 RESID 14 (I): CB 39.644 39.644 38.593 1.052 RESID 14 (I): H 9.293 9.293 9.040 0.253 RESID 15 (A): N 123.193 123.193 122.158 1.035 RESID 15 (A): HA 4.624 4.624 4.827 -0.203 RESID 15 (A): CA 52.546 52.546 51.199 1.347 RESID 15 (A): CB 22.693 22.693 22.013 0.680 RESID 15 (A): H 7.941 7.941 7.884 0.057 RESID 16 (T): N 114.723 114.723 111.400 3.323 RESID 16 (T): HA 5.738 5.738 5.511 0.227 RESID 16 (T): CA 60.046 60.046 60.438 -0.392 RESID 16 (T): CB 70.929 70.929 72.368 -1.439 RESID 16 (T): H 8.582 8.582 8.517 0.065 RESID 17 (G): N 111.166 111.166 108.487 2.679 RESID 17 (G): CA 45.095 45.095 45.055 0.040 RESID 17 (G): H 8.576 8.576 8.426 0.150 RESID 18 (C): N 121.493 121.493 120.358 1.135 RESID 18 (C): HA 4.930 4.930 4.890 0.040 RESID 18 (C): CA 53.999 53.999 57.745 -3.746 RESID 18 (C): CB 39.899 39.899 28.115 11.784 RESID 18 (C): H 8.622 8.622 8.505 0.117 RESID 19 (V): N 131.185 131.185 127.655 3.530 RESID 19 (V): HA 4.019 4.019 4.654 -0.635 RESID 19 (V): CA 59.537 59.537 58.568 0.969 RESID 19 (V): CB 33.825 33.825 34.571 -0.746 RESID 19 (V): H 9.414 9.414 9.016 0.398 RESID 20 (P): HA 4.012 4.012 4.535 -0.523 RESID 20 (P): CA 62.492 62.492 62.473 0.019 RESID 20 (P): CB 31.931 31.931 32.306 -0.375 RESID 21 (A): N 127.518 127.518 121.544 5.974 RESID 21 (A): HA 3.907 3.907 4.254 -0.347 RESID 21 (A): CA 53.558 53.558 51.533 2.025 RESID 21 (A): CB 17.717 17.717 18.804 -1.087 RESID 21 (A): H 8.147 8.147 8.200 -0.053 RESID 22 (G): N 114.819 114.819 112.742 2.077 RESID 22 (G): CA 46.038 46.038 45.191 0.847 RESID 22 (G): H 7.292 7.292 8.766 -1.474 RESID 23 (G): N 111.300 111.300 107.599 3.701 RESID 23 (G): CA 44.366 44.366 44.098 0.268 RESID 23 (G): H 8.204 8.204 7.612 0.592 RESID 24 (E): N 116.771 116.771 118.226 -1.455 RESID 24 (E): HA 5.594 5.594 5.237 0.357 RESID 24 (E): CA 53.749 53.749 55.600 -1.851 RESID 24 (E): CB 35.193 35.193 33.218 1.975 RESID 24 (E): H 8.131 8.131 8.400 -0.269 RESID 25 (L): N 121.029 121.029 123.763 -2.734 RESID 25 (L): HA 4.465 4.465 4.681 -0.216 RESID 25 (L): CA 54.586 54.586 54.044 0.542 RESID 25 (L): CB 49.054 49.054 46.553 2.501 RESID 25 (L): H 8.899 8.899 8.886 0.013 RESID 26 (R): N 128.131 128.131 124.346 3.785 RESID 26 (R): HA 4.864 4.864 4.606 0.258 RESID 26 (R): CA 55.359 55.359 55.704 -0.345 RESID 26 (R): CB 29.623 29.623 30.660 -1.037 RESID 26 (R): H 8.604 8.604 8.492 0.112 RESID 27 (I): N 129.246 129.246 126.326 2.920 RESID 27 (I): HA 4.202 4.202 3.853 0.349 RESID 27 (I): CA 60.765 60.765 59.988 0.777 RESID 27 (I): CB 40.383 40.383 40.436 -0.053 RESID 27 (I): H 9.029 9.029 8.494 0.535 RESID 28 (F): N 127.383 127.383 124.556 2.827 RESID 28 (F): HA 3.968 3.968 4.780 -0.812 RESID 28 (F): CA 58.921 58.921 56.283 2.638 RESID 28 (F): CB 39.444 39.444 38.435 1.009 RESID 28 (F): H 8.885 8.885 8.056 0.829 RESID 29 (V): N 124.164 124.164 124.806 -0.642 RESID 29 (V): HA 3.887 3.887 4.261 -0.374 RESID 29 (V): CA 61.099 61.099 61.938 -0.839 RESID 29 (V): CB 30.194 30.194 31.029 -0.835 RESID 29 (V): H 8.396 8.396 8.350 0.046 RESID 30 (G): N 113.336 113.336 117.773 -4.437 RESID 30 (G): CA 46.252 46.252 45.777 0.475 RESID 30 (G): H 8.376 8.376 8.382 -0.006 RESID 31 (S): H 8.290 8.290 8.688 -0.398 RESID 32 (S): N 114.602 114.602 116.586 -1.984 RESID 32 (S): HA 4.572 4.572 4.690 -0.118 RESID 32 (S): CA 59.632 59.632 58.700 0.932 RESID 32 (S): CB 64.882 64.882 63.693 1.189 RESID 32 (S): H 8.344 8.344 8.427 -0.083 RESID 33 (H): N 114.790 114.790 119.919 -5.129 RESID 33 (H): HA 4.881 4.881 4.677 0.204 RESID 33 (H): CA 55.139 55.139 55.360 -0.221 RESID 33 (H): CB 29.454 29.454 31.266 -1.812 RESID 33 (H): H 7.586 7.586 8.074 -0.488 RESID 34 (S): N 112.452 112.452 121.179 -8.727 RESID 34 (S): HA 4.651 4.651 5.132 -0.481 RESID 34 (S): CA 56.296 56.296 57.269 -0.973 RESID 34 (S): CB 66.406 66.406 66.118 0.288 RESID 34 (S): H 8.169 8.169 8.282 -0.113 RESID 35 (Y): N 116.118 116.118 120.058 -3.940 RESID 35 (Y): HA 5.047 5.047 4.779 0.268 RESID 35 (Y): CA 55.601 55.601 57.341 -1.740 RESID 35 (Y): CB 43.070 43.070 42.545 0.525 RESID 35 (Y): H 8.493 8.493 8.711 -0.218 RESID 36 (L): N 125.430 125.430 126.242 -0.812 RESID 36 (L): HA 4.565 4.565 4.639 -0.074 RESID 36 (L): CA 53.796 53.796 54.995 -1.199 RESID 36 (L): CB 41.810 41.810 43.131 -1.321 RESID 36 (L): H 8.476 8.476 8.915 -0.439 RESID 37 (I): N 129.763 129.763 127.007 2.756 RESID 37 (I): HA 4.607 4.607 5.049 -0.442 RESID 37 (I): CA 57.337 57.337 58.011 -0.673 RESID 37 (I): CB 37.601 37.601 38.826 -1.225 RESID 37 (I): H 8.512 8.512 9.124 -0.612 RESID 38 (K): N 125.927 125.927 126.831 -0.904 RESID 38 (K): HA 4.958 4.958 4.970 -0.012 RESID 38 (K): CA 54.054 54.054 54.402 -0.348 RESID 38 (K): CB 34.807 34.807 33.881 0.926 RESID 38 (K): H 8.849 8.849 9.103 -0.254 RESID 39 (A): N 124.260 124.260 128.159 -3.899 RESID 39 (A): HA 5.671 5.671 5.295 0.376 RESID 39 (A): CA 49.202 49.202 49.999 -0.797 RESID 39 (A): CB 23.170 23.170 21.024 2.146 RESID 39 (A): H 8.498 8.498 9.026 -0.528 RESID 40 (T): N 112.492 112.492 116.632 -4.140 RESID 40 (T): HA 4.651 4.651 4.522 0.129 RESID 40 (T): CA 60.482 60.482 60.565 -0.083 RESID 40 (T): CB 71.335 71.335 70.000 1.335 RESID 40 (T): H 8.996 8.996 8.454 0.542 RESID 41 (S): H 8.288 8.288 8.684 -0.396 RESID 42 (S): N 113.261 113.261 115.209 -1.948 RESID 42 (S): HA 4.636 4.636 4.595 0.041 RESID 42 (S): CA 57.101 57.101 57.891 -0.790 RESID 42 (S): CB 62.842 62.842 63.390 -0.548 RESID 42 (S): H 7.629 7.629 7.719 -0.090 RESID 43 (C): N 111.527 111.527 118.236 -6.709 RESID 43 (C): HA 4.311 4.311 4.129 0.182 RESID 43 (C): CA 54.093 54.093 59.533 -5.440 RESID 43 (C): CB 32.030 32.030 25.087 6.943 RESID 43 (C): H 8.008 8.008 7.630 0.378 RESID 44 (G): N 107.262 107.262 107.950 -0.688 RESID 44 (G): CA 45.585 45.585 44.731 0.854 RESID 44 (G): H 8.222 8.222 7.788 0.434 RESID 45 (L): N 127.185 127.185 125.452 1.733 RESID 45 (L): HA 5.586 5.586 5.296 0.290 RESID 45 (L): CA 53.741 53.741 54.579 -0.838 RESID 45 (L): CB 44.311 44.311 43.139 1.173 RESID 45 (L): H 8.684 8.684 8.421 0.263 RESID 46 (S): N 114.241 114.241 116.534 -2.293 RESID 46 (S): HA 4.595 4.595 4.615 -0.020 RESID 46 (S): CA 57.466 57.466 57.719 -0.253 RESID 46 (S): CB 65.844 65.844 65.472 0.372 RESID 46 (S): H 8.856 8.856 7.999 0.857 RESID 47 (L): N 120.302 120.302 121.887 -1.585 RESID 47 (L): HA 4.756 4.756 5.019 -0.263 RESID 47 (L): CA 53.725 53.725 54.067 -0.342 RESID 47 (L): CB 43.078 43.078 45.328 -2.249 RESID 47 (L): H 8.482 8.482 8.385 0.097 RESID 48 (T): N 119.533 119.533 122.103 -2.570 RESID 48 (T): HA 4.211 4.211 4.202 0.009 RESID 48 (T): CA 63.095 63.095 63.567 -0.472 RESID 48 (T): CB 69.170 69.170 67.968 1.202 RESID 48 (T): H 8.472 8.472 8.830 -0.358 RESID 49 (N): N 120.348 120.348 118.741 1.607 RESID 49 (N): HA 4.511 4.511 4.310 0.201 RESID 49 (N): CA 53.577 53.577 54.510 -0.932 RESID 49 (N): CB 37.381 37.381 37.648 -0.267 RESID 49 (N): H 8.967 8.967 8.255 0.712 RESID 50 (Q): N 114.907 114.907 117.322 -2.415 RESID 50 (Q): HA 4.672 4.672 4.602 0.070 RESID 50 (Q): CA 54.515 54.515 55.280 -0.765 RESID 50 (Q): CB 34.947 34.947 30.480 4.468 RESID 50 (Q): H 7.207 7.207 8.013 -0.806 RESID 51 (V): N 112.350 112.350 115.031 -2.681 RESID 51 (V): HA 4.430 4.430 4.568 -0.138 RESID 51 (V): CA 59.441 59.441 61.177 -1.736 RESID 51 (V): CB 34.108 34.108 33.431 0.677 RESID 51 (V): H 7.575 7.575 8.280 -0.705 RESID 52 (F): N 119.853 119.853 125.671 -5.818 RESID 52 (F): HA 4.422 4.422 4.737 -0.315 RESID 52 (F): CA 60.310 60.310 57.439 2.871 RESID 52 (F): CB 40.650 40.650 39.760 0.890 RESID 52 (F): H 8.221 8.221 8.525 -0.304 RESID 53 (I): N 116.505 116.505 121.660 -5.155 RESID 53 (I): HA 4.688 4.688 4.025 0.663 RESID 53 (I): CA 59.582 59.582 59.941 -0.359 RESID 53 (I): CB 41.131 41.131 40.778 0.353 RESID 53 (I): H 8.436 8.436 7.826 0.610 RESID 54 (N): N 113.329 113.329 119.472 -6.143 RESID 54 (N): HA 4.351 4.351 4.347 0.004 RESID 54 (N): CA 54.129 54.129 53.825 0.304 RESID 54 (N): CB 37.453 37.453 37.110 0.343 RESID 54 (N): H 8.889 8.889 8.848 0.041 RESID 55 (G): N 107.928 107.928 101.962 5.966 RESID 55 (G): CA 46.132 46.132 45.726 0.406 RESID 55 (G): H 8.911 8.911 7.996 0.915 RESID 56 (E): N 119.227 119.227 120.968 -1.741 RESID 56 (E): HA 4.590 4.590 5.054 -0.464 RESID 56 (E): CA 55.616 55.616 56.443 -0.827 RESID 56 (E): CB 30.193 30.193 31.136 -0.943 RESID 56 (E): H 7.646 7.646 7.845 -0.199 RESID 57 (S): N 109.621 109.621 119.580 -9.959 RESID 57 (S): HA 2.577 2.577 4.874 -2.297 RESID 57 (S): CA 57.073 57.073 56.781 0.292 RESID 57 (S): CB 64.367 64.367 65.725 -1.358 RESID 57 (S): H 7.939 7.939 8.762 -0.823 RESID 58 (V): N 115.887 115.887 120.455 -4.568 RESID 58 (V): HA 5.488 5.488 5.012 0.476 RESID 58 (V): CA 57.914 57.914 60.755 -2.841 RESID 58 (V): CB 34.794 34.794 33.824 0.970 RESID 58 (V): H 7.721 7.721 8.320 -0.599 RESID 59 (Q): N 126.845 126.845 125.446 1.399 RESID 59 (Q): HA 4.669 4.669 4.608 0.061 RESID 59 (Q): CA 53.560 53.560 54.091 -0.531 RESID 59 (Q): CB 33.889 33.889 33.838 0.051 RESID 59 (Q): H 9.107 9.107 8.982 0.125 RESID 60 (S): N 119.479 119.479 118.902 0.577 RESID 60 (S): HA 4.768 4.768 4.817 -0.049 RESID 60 (S): CA 58.438 58.438 58.454 -0.016 RESID 60 (S): CB 63.484 63.484 63.323 0.161 RESID 60 (S): H 8.959 8.959 8.726 0.233 RESID 61 (G): N 113.757 113.757 111.889 1.868 RESID 61 (G): CA 44.893 44.893 45.516 -0.623 RESID 61 (G): H 8.287 8.287 8.402 -0.115 RESID 62 (G): N 108.329 108.329 107.653 0.676 RESID 62 (G): CA 43.932 43.932 44.539 -0.608 RESID 62 (G): H 7.868 7.868 7.492 0.376 RESID 63 (R): N 122.424 122.424 121.108 1.316 RESID 63 (R): HA 5.229 5.229 4.800 0.429 RESID 63 (R): CA 54.037 54.037 53.681 0.356 RESID 63 (R): CB 31.849 31.849 31.117 0.732 RESID 63 (R): H 8.730 8.730 8.183 0.547 N HA C CA CB H RESID 3 (V): 5.811 -0.185 ----- 3.350 -2.980 0.134 RESID 4 (A): 6.046 0.034 ----- -0.361 -0.301 0.508 RESID 5 (N): -0.095 0.162 ----- -1.066 -3.219 0.136 RESID 6 (I): 0.719 -0.105 ----- -2.040 -3.695 0.448 RESID 7 (L): 2.200 0.309 ----- -1.112 -0.300 -0.235 RESID 8 (N): -4.877 -0.074 ----- -1.124 0.280 -0.194 RESID 9 (I): 1.090 -0.082 ----- 0.366 0.437 0.023 RESID 10 (N): 1.125 0.111 ----- -0.107 -0.512 -0.880 RESID 11 (E): -2.810 -0.375 ----- 0.604 -0.935 0.050 RESID 12 (A): 0.462 -0.111 ----- -0.306 -1.076 -0.881 RESID 13 (V): -5.067 0.071 ----- -0.566 0.387 -0.329 RESID 14 (I): -1.733 0.066 ----- 0.168 1.052 0.253 RESID 15 (A): 1.035 -0.203 ----- 1.347 0.680 0.057 RESID 16 (T): 3.323 0.227 ----- -0.392 -1.439 0.065 RESID 17 (G): 2.679 ----- ----- 0.040 ----- 0.150 RESID 18 (C): 1.135 0.040 ----- -3.746 11.784 0.117 RESID 19 (V): 3.530 -0.635 ----- 0.969 -0.746 0.398 RESID 20 (P): ----- -0.523 ----- 0.019 -0.375 ----- RESID 21 (A): 5.974 -0.347 ----- 2.025 -1.087 -0.053 RESID 22 (G): 2.077 ----- ----- 0.847 ----- -1.474 RESID 23 (G): 3.701 ----- ----- 0.268 ----- 0.592 RESID 24 (E): -1.455 0.357 ----- -1.851 1.975 -0.269 RESID 25 (L): -2.734 -0.216 ----- 0.542 2.501 0.013 RESID 26 (R): 3.785 0.258 ----- -0.345 -1.037 0.112 RESID 27 (I): 2.920 0.349 ----- 0.777 -0.053 0.535 RESID 28 (F): 2.827 -0.812 ----- 2.638 1.009 0.829 RESID 29 (V): -0.642 -0.374 ----- -0.839 -0.835 0.046 RESID 30 (G): -4.437 ----- ----- 0.475 ----- -0.006 RESID 31 (S): ----- ----- ----- ----- ----- -0.398 RESID 32 (S): -1.984 -0.118 ----- 0.932 1.189 -0.083 RESID 33 (H): -5.129 0.204 ----- -0.221 -1.812 -0.488 RESID 34 (S): -8.727 -0.481 ----- -0.973 0.288 -0.113 RESID 35 (Y): -3.940 0.268 ----- -1.740 0.525 -0.218 RESID 36 (L): -0.812 -0.074 ----- -1.199 -1.321 -0.439 RESID 37 (I): 2.756 -0.442 ----- -0.673 -1.225 -0.612 RESID 38 (K): -0.904 -0.012 ----- -0.348 0.926 -0.254 RESID 39 (A): -3.899 0.376 ----- -0.797 2.146 -0.528 RESID 40 (T): -4.140 0.129 ----- -0.083 1.335 0.542 RESID 41 (S): ----- ----- ----- ----- ----- -0.396 RESID 42 (S): -1.948 0.041 ----- -0.790 -0.548 -0.090 RESID 43 (C): -6.709 0.182 ----- -5.440 6.943 0.378 RESID 44 (G): -0.688 ----- ----- 0.854 ----- 0.434 RESID 45 (L): 1.733 0.290 ----- -0.838 1.173 0.263 RESID 46 (S): -2.293 -0.020 ----- -0.253 0.372 0.857 RESID 47 (L): -1.585 -0.263 ----- -0.342 -2.249 0.097 RESID 48 (T): -2.570 0.009 ----- -0.472 1.202 -0.358 RESID 49 (N): 1.607 0.201 ----- -0.932 -0.267 0.712 RESID 50 (Q): -2.415 0.070 ----- -0.765 4.468 -0.806 RESID 51 (V): -2.681 -0.138 ----- -1.736 0.677 -0.705 RESID 52 (F): -5.818 -0.315 ----- 2.871 0.890 -0.304 RESID 53 (I): -5.155 0.663 ----- -0.359 0.353 0.610 RESID 54 (N): -6.143 0.004 ----- 0.304 0.343 0.041 RESID 55 (G): 5.966 ----- ----- 0.406 ----- 0.915 RESID 56 (E): -1.741 -0.464 ----- -0.827 -0.943 -0.199 RESID 57 (S): -9.959 -2.297 ----- 0.292 -1.358 -0.823 RESID 58 (V): -4.568 0.476 ----- -2.841 0.970 -0.599 RESID 59 (Q): 1.399 0.061 ----- -0.531 0.051 0.125 RESID 60 (S): 0.577 -0.049 ----- -0.016 0.161 0.233 RESID 61 (G): 1.868 ----- ----- -0.623 ----- -0.115 RESID 62 (G): 0.676 ----- ----- -0.608 ----- 0.376 RESID 63 (R): 1.316 0.429 ----- 0.356 0.732 0.547 DATA CS_STAT_INFO N RMS: 3.677 ppm Count: 59 Average Difference: 0.647 +/- 3.651 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 68 Average Difference: 0.030 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 60 Average Difference: 0.345 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 2.622 ppm Count: 52 Average Difference: -0.475 +/- 2.604 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 61 Average Difference: 0.019 +/- 0.479 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.900 1.837 RESID 2 (C): HA 5.082 5.082 5.465 -0.383 RESID 2 (C): CA 53.264 53.264 57.774 -4.510 RESID 2 (C): CB 39.218 39.218 31.331 7.888 RESID 2 (C): H 9.003 9.003 8.989 0.014 RESID 3 (V): N 126.716 126.716 119.883 6.833 RESID 3 (V): HA 4.177 4.177 4.509 -0.332 RESID 3 (V): CA 64.132 64.132 60.813 3.319 RESID 3 (V): CB 31.608 31.608 33.931 -2.323 RESID 3 (V): H 8.647 8.647 8.442 0.205 RESID 4 (A): N 134.327 134.327 130.088 4.239 RESID 4 (A): HA 4.773 4.773 4.702 0.071 RESID 4 (A): CA 49.964 49.964 50.460 -0.496 RESID 4 (A): CB 22.047 22.047 21.924 0.123 RESID 4 (A): H 9.282 9.282 8.832 0.450 RESID 5 (N): N 119.560 119.560 121.322 -1.762 RESID 5 (N): HA 5.516 5.516 5.414 0.102 RESID 5 (N): CA 50.853 50.853 52.291 -1.438 RESID 5 (N): CB 40.194 40.194 43.400 -3.205 RESID 5 (N): H 8.760 8.760 8.671 0.089 RESID 6 (I): N 123.118 123.118 122.869 0.249 RESID 6 (I): HA 4.961 4.961 5.035 -0.074 RESID 6 (I): CA 57.398 57.398 59.338 -1.940 RESID 6 (I): CB 35.561 35.561 39.042 -3.481 RESID 6 (I): H 9.093 9.093 8.985 0.108 RESID 7 (L): N 128.607 128.607 126.217 2.390 RESID 7 (L): HA 5.399 5.399 5.079 0.320 RESID 7 (L): CA 52.382 52.382 53.471 -1.089 RESID 7 (L): CB 44.218 44.218 44.527 -0.309 RESID 7 (L): H 8.896 8.896 8.956 -0.060 RESID 8 (N): N 114.552 114.552 120.246 -5.694 RESID 8 (N): HA 4.847 4.847 4.854 -0.007 RESID 8 (N): CA 50.359 50.359 51.258 -0.899 RESID 8 (N): CB 39.476 39.476 39.026 0.450 RESID 8 (N): H 8.341 8.341 8.441 -0.100 RESID 9 (I): N 120.261 120.261 118.682 1.579 RESID 9 (I): HA 4.013 4.013 3.905 0.108 RESID 9 (I): CA 63.509 63.509 63.633 -0.124 RESID 9 (I): CB 38.538 38.538 38.242 0.296 RESID 9 (I): H 8.713 8.713 8.562 0.151 RESID 10 (N): N 117.798 117.798 116.725 1.073 RESID 10 (N): HA 4.897 4.897 4.740 0.157 RESID 10 (N): CA 52.939 52.939 52.431 0.508 RESID 10 (N): CB 38.741 38.741 38.606 0.135 RESID 10 (N): H 7.242 7.242 7.996 -0.754 RESID 11 (E): N 112.166 112.166 115.184 -3.018 RESID 11 (E): HA 3.548 3.548 3.851 -0.303 RESID 11 (E): CA 58.111 58.111 57.685 0.426 RESID 11 (E): CB 25.932 25.932 27.129 -1.197 RESID 11 (E): H 8.242 8.242 8.205 0.037 RESID 12 (A): N 121.641 121.641 121.076 0.565 RESID 12 (A): HA 4.502 4.502 4.612 -0.110 RESID 12 (A): CA 50.413 50.413 50.654 -0.241 RESID 12 (A): CB 19.623 19.623 20.680 -1.057 RESID 12 (A): H 7.798 7.798 8.791 -0.994 RESID 13 (V): N 121.315 121.315 126.276 -4.961 RESID 13 (V): HA 4.076 4.076 4.013 0.063 RESID 13 (V): CA 63.484 63.484 64.677 -1.194 RESID 13 (V): CB 31.277 31.277 30.538 0.739 RESID 13 (V): H 8.512 8.512 8.815 -0.303 RESID 14 (I): N 121.921 121.921 122.965 -1.044 RESID 14 (I): HA 4.635 4.635 4.530 0.105 RESID 14 (I): CA 61.188 61.188 60.922 0.266 RESID 14 (I): CB 39.644 39.644 38.801 0.843 RESID 14 (I): H 9.293 9.293 9.052 0.241 RESID 15 (A): N 123.193 123.193 121.475 1.718 RESID 15 (A): HA 4.624 4.624 4.914 -0.290 RESID 15 (A): CA 52.546 52.546 51.444 1.102 RESID 15 (A): CB 22.693 22.693 22.213 0.480 RESID 15 (A): H 7.941 7.941 7.800 0.141 RESID 16 (T): N 114.723 114.723 114.699 0.024 RESID 16 (T): HA 5.738 5.738 5.364 0.374 RESID 16 (T): CA 60.046 60.046 60.934 -0.888 RESID 16 (T): CB 70.929 70.929 71.115 -0.186 RESID 16 (T): H 8.582 8.582 8.629 -0.047 RESID 17 (G): N 111.166 111.166 110.768 0.398 RESID 17 (G): CA 45.095 45.095 45.062 0.033 RESID 17 (G): H 8.576 8.576 8.336 0.240 RESID 18 (C): N 121.493 121.493 120.376 1.117 RESID 18 (C): HA 4.930 4.930 5.003 -0.073 RESID 18 (C): CA 53.999 53.999 57.834 -3.834 RESID 18 (C): CB 39.899 39.899 28.014 11.885 RESID 18 (C): H 8.622 8.622 8.550 0.072 RESID 19 (V): N 131.185 131.185 127.276 3.909 RESID 19 (V): HA 4.019 4.019 4.666 -0.647 RESID 19 (V): CA 59.537 59.537 58.567 0.970 RESID 19 (V): CB 33.825 33.825 34.795 -0.970 RESID 19 (V): H 9.414 9.414 9.144 0.270 RESID 20 (P): HA 4.012 4.012 4.431 -0.419 RESID 20 (P): CA 62.492 62.492 62.455 0.037 RESID 20 (P): CB 31.931 31.931 32.409 -0.478 RESID 21 (A): N 127.518 127.518 121.089 6.429 RESID 21 (A): HA 3.907 3.907 4.208 -0.301 RESID 21 (A): CA 53.558 53.558 51.949 1.609 RESID 21 (A): CB 17.717 17.717 18.903 -1.186 RESID 21 (A): H 8.147 8.147 8.071 0.076 RESID 22 (G): N 114.819 114.819 112.800 2.019 RESID 22 (G): CA 46.038 46.038 45.306 0.732 RESID 22 (G): H 7.292 7.292 8.695 -1.403 RESID 23 (G): N 111.300 111.300 108.305 2.995 RESID 23 (G): CA 44.366 44.366 44.416 -0.050 RESID 23 (G): H 8.204 8.204 7.645 0.559 RESID 24 (E): N 116.771 116.771 118.378 -1.607 RESID 24 (E): HA 5.594 5.594 5.018 0.576 RESID 24 (E): CA 53.749 53.749 55.796 -2.047 RESID 24 (E): CB 35.193 35.193 32.926 2.267 RESID 24 (E): H 8.131 8.131 8.310 -0.179 RESID 25 (L): N 121.029 121.029 122.197 -1.168 RESID 25 (L): HA 4.465 4.465 4.645 -0.180 RESID 25 (L): CA 54.586 54.586 54.196 0.390 RESID 25 (L): CB 49.054 49.054 47.030 2.024 RESID 25 (L): H 8.899 8.899 8.957 -0.058 RESID 26 (R): N 128.131 128.131 123.903 4.228 RESID 26 (R): HA 4.864 4.864 4.841 0.023 RESID 26 (R): CA 55.359 55.359 55.252 0.107 RESID 26 (R): CB 29.623 29.623 31.088 -1.465 RESID 26 (R): H 8.604 8.604 8.427 0.177 RESID 27 (I): N 129.246 129.246 125.249 3.997 RESID 27 (I): HA 4.202 4.202 3.970 0.232 RESID 27 (I): CA 60.765 60.765 59.773 0.992 RESID 27 (I): CB 40.383 40.383 40.867 -0.484 RESID 27 (I): H 9.029 9.029 8.750 0.279 RESID 28 (F): N 127.383 127.383 124.551 2.832 RESID 28 (F): HA 3.968 3.968 4.787 -0.819 RESID 28 (F): CA 58.921 58.921 57.133 1.788 RESID 28 (F): CB 39.444 39.444 38.390 1.054 RESID 28 (F): H 8.885 8.885 8.217 0.668 RESID 29 (V): N 124.164 124.164 124.764 -0.600 RESID 29 (V): HA 3.887 3.887 4.232 -0.345 RESID 29 (V): CA 61.099 61.099 61.831 -0.732 RESID 29 (V): CB 30.194 30.194 31.849 -1.655 RESID 29 (V): H 8.396 8.396 8.259 0.137 RESID 30 (G): N 113.336 113.336 116.969 -3.633 RESID 30 (G): CA 46.252 46.252 45.465 0.787 RESID 30 (G): H 8.376 8.376 8.598 -0.222 RESID 31 (S): H 8.290 8.290 8.872 -0.582 RESID 32 (S): N 114.602 114.602 117.313 -2.711 RESID 32 (S): HA 4.572 4.572 4.681 -0.109 RESID 32 (S): CA 59.632 59.632 58.505 1.127 RESID 32 (S): CB 64.882 64.882 64.059 0.823 RESID 32 (S): H 8.344 8.344 8.363 -0.019 RESID 33 (H): N 114.790 114.790 119.843 -5.053 RESID 33 (H): HA 4.881 4.881 4.724 0.157 RESID 33 (H): CA 55.139 55.139 55.549 -0.410 RESID 33 (H): CB 29.454 29.454 33.243 -3.789 RESID 33 (H): H 7.586 7.586 7.961 -0.375 RESID 34 (S): N 112.452 112.452 115.202 -2.750 RESID 34 (S): HA 4.651 4.651 5.270 -0.619 RESID 34 (S): CA 56.296 56.296 57.509 -1.213 RESID 34 (S): CB 66.406 66.406 66.441 -0.035 RESID 34 (S): H 8.169 8.169 8.404 -0.235 RESID 35 (Y): N 116.118 116.118 119.830 -3.712 RESID 35 (Y): HA 5.047 5.047 4.818 0.229 RESID 35 (Y): CA 55.601 55.601 57.700 -2.099 RESID 35 (Y): CB 43.070 43.070 43.166 -0.096 RESID 35 (Y): H 8.493 8.493 8.847 -0.354 RESID 36 (L): N 125.430 125.430 125.647 -0.217 RESID 36 (L): HA 4.565 4.565 4.738 -0.173 RESID 36 (L): CA 53.796 53.796 54.756 -0.960 RESID 36 (L): CB 41.810 41.810 43.414 -1.604 RESID 36 (L): H 8.476 8.476 8.921 -0.445 RESID 37 (I): N 129.763 129.763 126.824 2.939 RESID 37 (I): HA 4.607 4.607 4.730 -0.123 RESID 37 (I): CA 57.337 57.337 58.346 -1.009 RESID 37 (I): CB 37.601 37.601 39.108 -1.507 RESID 37 (I): H 8.512 8.512 9.160 -0.648 RESID 38 (K): N 125.927 125.927 126.507 -0.580 RESID 38 (K): HA 4.958 4.958 5.004 -0.046 RESID 38 (K): CA 54.054 54.054 54.267 -0.213 RESID 38 (K): CB 34.807 34.807 33.853 0.954 RESID 38 (K): H 8.849 8.849 9.175 -0.326 RESID 39 (A): N 124.260 124.260 128.754 -4.494 RESID 39 (A): HA 5.671 5.671 5.235 0.436 RESID 39 (A): CA 49.202 49.202 50.030 -0.828 RESID 39 (A): CB 23.170 23.170 20.904 2.267 RESID 39 (A): H 8.498 8.498 8.536 -0.038 RESID 40 (T): N 112.492 112.492 115.823 -3.331 RESID 40 (T): HA 4.651 4.651 4.500 0.151 RESID 40 (T): CA 60.482 60.482 60.820 -0.338 RESID 40 (T): CB 71.335 71.335 70.215 1.120 RESID 40 (T): H 8.996 8.996 8.278 0.718 RESID 41 (S): H 8.288 8.288 8.635 -0.347 RESID 42 (S): N 113.261 113.261 115.451 -2.190 RESID 42 (S): HA 4.636 4.636 4.575 0.061 RESID 42 (S): CA 57.101 57.101 58.159 -1.058 RESID 42 (S): CB 62.842 62.842 63.434 -0.592 RESID 42 (S): H 7.629 7.629 7.736 -0.107 RESID 43 (C): N 111.527 111.527 117.436 -5.909 RESID 43 (C): HA 4.311 4.311 4.098 0.213 RESID 43 (C): CA 54.093 54.093 59.704 -5.611 RESID 43 (C): CB 32.030 32.030 25.238 6.792 RESID 43 (C): H 8.008 8.008 7.672 0.336 RESID 44 (G): N 107.262 107.262 106.730 0.532 RESID 44 (G): CA 45.585 45.585 44.758 0.827 RESID 44 (G): H 8.222 8.222 7.607 0.615 RESID 45 (L): N 127.185 127.185 126.112 1.073 RESID 45 (L): HA 5.586 5.586 5.383 0.203 RESID 45 (L): CA 53.741 53.741 54.662 -0.921 RESID 45 (L): CB 44.311 44.311 43.461 0.850 RESID 45 (L): H 8.684 8.684 8.599 0.085 RESID 46 (S): N 114.241 114.241 116.650 -2.409 RESID 46 (S): HA 4.595 4.595 4.591 0.004 RESID 46 (S): CA 57.466 57.466 57.694 -0.228 RESID 46 (S): CB 65.844 65.844 65.821 0.023 RESID 46 (S): H 8.856 8.856 8.129 0.727 RESID 47 (L): N 120.302 120.302 122.175 -1.873 RESID 47 (L): HA 4.756 4.756 4.905 -0.149 RESID 47 (L): CA 53.725 53.725 54.539 -0.815 RESID 47 (L): CB 43.078 43.078 43.684 -0.606 RESID 47 (L): H 8.482 8.482 8.712 -0.230 RESID 48 (T): N 119.533 119.533 118.220 1.313 RESID 48 (T): HA 4.211 4.211 4.472 -0.261 RESID 48 (T): CA 63.095 63.095 62.479 0.616 RESID 48 (T): CB 69.170 69.170 68.610 0.560 RESID 48 (T): H 8.472 8.472 8.616 -0.144 RESID 49 (N): N 120.348 120.348 120.759 -0.411 RESID 49 (N): HA 4.511 4.511 4.242 0.269 RESID 49 (N): CA 53.577 53.577 54.845 -1.268 RESID 49 (N): CB 37.381 37.381 38.303 -0.922 RESID 49 (N): H 8.967 8.967 8.811 0.156 RESID 50 (Q): N 114.907 114.907 115.928 -1.021 RESID 50 (Q): HA 4.672 4.672 4.569 0.103 RESID 50 (Q): CA 54.515 54.515 54.845 -0.330 RESID 50 (Q): CB 34.947 34.947 32.706 2.241 RESID 50 (Q): H 7.207 7.207 7.947 -0.740 RESID 51 (V): N 112.350 112.350 115.437 -3.087 RESID 51 (V): HA 4.430 4.430 4.599 -0.169 RESID 51 (V): CA 59.441 59.441 59.960 -0.519 RESID 51 (V): CB 34.108 34.108 34.280 -0.172 RESID 51 (V): H 7.575 7.575 8.124 -0.549 RESID 52 (F): N 119.853 119.853 119.427 0.426 RESID 52 (F): HA 4.422 4.422 4.564 -0.142 RESID 52 (F): CA 60.310 60.310 57.060 3.250 RESID 52 (F): CB 40.650 40.650 39.718 0.932 RESID 52 (F): H 8.221 8.221 8.253 -0.032 RESID 53 (I): N 116.505 116.505 113.494 3.011 RESID 53 (I): HA 4.688 4.688 4.225 0.463 RESID 53 (I): CA 59.582 59.582 60.522 -0.940 RESID 53 (I): CB 41.131 41.131 41.426 -0.295 RESID 53 (I): H 8.436 8.436 7.939 0.497 RESID 54 (N): N 113.329 113.329 123.884 -10.555 RESID 54 (N): HA 4.351 4.351 4.466 -0.115 RESID 54 (N): CA 54.129 54.129 54.173 -0.044 RESID 54 (N): CB 37.453 37.453 37.795 -0.342 RESID 54 (N): H 8.889 8.889 9.196 -0.307 RESID 55 (G): N 107.928 107.928 101.750 6.178 RESID 55 (G): CA 46.132 46.132 44.992 1.140 RESID 55 (G): H 8.911 8.911 8.559 0.352 RESID 56 (E): N 119.227 119.227 121.780 -2.553 RESID 56 (E): HA 4.590 4.590 4.368 0.222 RESID 56 (E): CA 55.616 55.616 57.586 -1.970 RESID 56 (E): CB 30.193 30.193 30.038 0.155 RESID 56 (E): H 7.646 7.646 7.967 -0.321 RESID 57 (S): N 109.621 109.621 119.906 -10.285 RESID 57 (S): HA 2.577 2.577 4.708 -2.131 RESID 57 (S): CA 57.073 57.073 56.742 0.331 RESID 57 (S): CB 64.367 64.367 65.460 -1.093 RESID 57 (S): H 7.939 7.939 8.637 -0.698 RESID 58 (V): N 115.887 115.887 116.062 -0.175 RESID 58 (V): HA 5.488 5.488 5.241 0.247 RESID 58 (V): CA 57.914 57.914 59.887 -1.973 RESID 58 (V): CB 34.794 34.794 34.846 -0.052 RESID 58 (V): H 7.721 7.721 8.150 -0.429 RESID 59 (Q): N 126.845 126.845 124.312 2.533 RESID 59 (Q): HA 4.669 4.669 4.658 0.011 RESID 59 (Q): CA 53.560 53.560 54.039 -0.479 RESID 59 (Q): CB 33.889 33.889 33.508 0.381 RESID 59 (Q): H 9.107 9.107 8.917 0.190 RESID 60 (S): N 119.479 119.479 120.117 -0.638 RESID 60 (S): HA 4.768 4.768 4.904 -0.136 RESID 60 (S): CA 58.438 58.438 58.278 0.160 RESID 60 (S): CB 63.484 63.484 63.108 0.376 RESID 60 (S): H 8.959 8.959 8.762 0.197 RESID 61 (G): N 113.757 113.757 110.936 2.821 RESID 61 (G): CA 44.893 44.893 45.599 -0.706 RESID 61 (G): H 8.287 8.287 8.376 -0.089 RESID 62 (G): N 108.329 108.329 107.694 0.635 RESID 62 (G): CA 43.932 43.932 44.535 -0.603 RESID 62 (G): H 7.868 7.868 7.509 0.359 RESID 63 (R): N 122.424 122.424 121.677 0.747 RESID 63 (R): HA 5.229 5.229 5.019 0.210 RESID 63 (R): CA 54.037 54.037 53.807 0.230 RESID 63 (R): CB 31.849 31.849 31.413 0.436 RESID 63 (R): H 8.730 8.730 8.214 0.516 N HA C CA CB H RESID 3 (V): 6.833 -0.332 ----- 3.319 -2.323 0.205 RESID 4 (A): 4.239 0.071 ----- -0.496 0.123 0.450 RESID 5 (N): -1.762 0.102 ----- -1.438 -3.205 0.089 RESID 6 (I): 0.249 -0.074 ----- -1.940 -3.481 0.108 RESID 7 (L): 2.390 0.320 ----- -1.089 -0.309 -0.060 RESID 8 (N): -5.694 -0.007 ----- -0.899 0.450 -0.100 RESID 9 (I): 1.579 0.108 ----- -0.124 0.296 0.151 RESID 10 (N): 1.073 0.157 ----- 0.508 0.135 -0.754 RESID 11 (E): -3.018 -0.303 ----- 0.426 -1.197 0.037 RESID 12 (A): 0.565 -0.110 ----- -0.241 -1.057 -0.994 RESID 13 (V): -4.961 0.063 ----- -1.194 0.739 -0.303 RESID 14 (I): -1.044 0.105 ----- 0.266 0.843 0.241 RESID 15 (A): 1.718 -0.290 ----- 1.102 0.480 0.141 RESID 16 (T): 0.024 0.374 ----- -0.888 -0.186 -0.047 RESID 17 (G): 0.398 ----- ----- 0.033 ----- 0.240 RESID 18 (C): 1.117 -0.073 ----- -3.834 11.885 0.072 RESID 19 (V): 3.909 -0.647 ----- 0.970 -0.970 0.270 RESID 20 (P): ----- -0.419 ----- 0.037 -0.478 ----- RESID 21 (A): 6.429 -0.301 ----- 1.609 -1.186 0.076 RESID 22 (G): 2.019 ----- ----- 0.732 ----- -1.403 RESID 23 (G): 2.995 ----- ----- -0.050 ----- 0.559 RESID 24 (E): -1.607 0.576 ----- -2.047 2.267 -0.179 RESID 25 (L): -1.168 -0.180 ----- 0.390 2.024 -0.058 RESID 26 (R): 4.228 0.023 ----- 0.107 -1.465 0.177 RESID 27 (I): 3.997 0.232 ----- 0.992 -0.484 0.279 RESID 28 (F): 2.832 -0.819 ----- 1.788 1.054 0.668 RESID 29 (V): -0.600 -0.345 ----- -0.732 -1.655 0.137 RESID 30 (G): -3.633 ----- ----- 0.787 ----- -0.222 RESID 31 (S): ----- ----- ----- ----- ----- -0.582 RESID 32 (S): -2.711 -0.109 ----- 1.127 0.823 -0.019 RESID 33 (H): -5.053 0.157 ----- -0.410 -3.789 -0.375 RESID 34 (S): -2.750 -0.619 ----- -1.213 -0.035 -0.235 RESID 35 (Y): -3.712 0.229 ----- -2.099 -0.096 -0.354 RESID 36 (L): -0.217 -0.173 ----- -0.960 -1.604 -0.445 RESID 37 (I): 2.939 -0.123 ----- -1.009 -1.507 -0.648 RESID 38 (K): -0.580 -0.046 ----- -0.213 0.954 -0.326 RESID 39 (A): -4.494 0.436 ----- -0.828 2.267 -0.038 RESID 40 (T): -3.331 0.151 ----- -0.338 1.120 0.718 RESID 41 (S): ----- ----- ----- ----- ----- -0.347 RESID 42 (S): -2.190 0.061 ----- -1.058 -0.592 -0.107 RESID 43 (C): -5.909 0.213 ----- -5.611 6.792 0.336 RESID 44 (G): 0.532 ----- ----- 0.827 ----- 0.615 RESID 45 (L): 1.073 0.203 ----- -0.921 0.850 0.085 RESID 46 (S): -2.409 0.004 ----- -0.228 0.023 0.727 RESID 47 (L): -1.873 -0.149 ----- -0.815 -0.606 -0.230 RESID 48 (T): 1.313 -0.261 ----- 0.616 0.560 -0.144 RESID 49 (N): -0.411 0.269 ----- -1.268 -0.922 0.156 RESID 50 (Q): -1.021 0.103 ----- -0.330 2.241 -0.740 RESID 51 (V): -3.087 -0.169 ----- -0.519 -0.172 -0.549 RESID 52 (F): 0.426 -0.142 ----- 3.250 0.932 -0.032 RESID 53 (I): 3.011 0.463 ----- -0.940 -0.295 0.497 RESID 54 (N): -10.555 -0.115 ----- -0.044 -0.342 -0.307 RESID 55 (G): 6.178 ----- ----- 1.140 ----- 0.352 RESID 56 (E): -2.553 0.222 ----- -1.970 0.155 -0.321 RESID 57 (S): -10.285 -2.131 ----- 0.331 -1.093 -0.698 RESID 58 (V): -0.175 0.247 ----- -1.973 -0.052 -0.429 RESID 59 (Q): 2.533 0.011 ----- -0.479 0.381 0.190 RESID 60 (S): -0.638 -0.136 ----- 0.160 0.376 0.197 RESID 61 (G): 2.821 ----- ----- -0.706 ----- -0.089 RESID 62 (G): 0.635 ----- ----- -0.603 ----- 0.359 RESID 63 (R): 0.747 0.210 ----- 0.230 0.436 0.516 DATA CS_STAT_INFO N RMS: 3.508 ppm Count: 59 Average Difference: 0.285 +/- 3.526 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 68 Average Difference: 0.029 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 60 Average Difference: 0.388 +/- 1.496 ppm DATA CS_STAT_INFO CB RMS: 2.548 ppm Count: 52 Average Difference: -0.327 +/- 2.551 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 61 Average Difference: 0.041 +/- 0.423 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.601 1.136 RESID 2 (C): HA 5.082 5.082 5.235 -0.153 RESID 2 (C): CA 53.264 53.264 57.935 -4.671 RESID 2 (C): CB 39.218 39.218 32.078 7.140 RESID 2 (C): H 9.003 9.003 8.621 0.382 RESID 3 (V): N 126.716 126.716 120.563 6.153 RESID 3 (V): HA 4.177 4.177 4.596 -0.419 RESID 3 (V): CA 64.132 64.132 60.789 3.343 RESID 3 (V): CB 31.608 31.608 34.534 -2.926 RESID 3 (V): H 8.647 8.647 8.513 0.134 RESID 4 (A): N 134.327 134.327 131.073 3.254 RESID 4 (A): HA 4.773 4.773 4.611 0.162 RESID 4 (A): CA 49.964 49.964 50.762 -0.798 RESID 4 (A): CB 22.047 22.047 21.155 0.892 RESID 4 (A): H 9.282 9.282 8.963 0.319 RESID 5 (N): N 119.560 119.560 120.754 -1.194 RESID 5 (N): HA 5.516 5.516 5.404 0.113 RESID 5 (N): CA 50.853 50.853 51.795 -0.942 RESID 5 (N): CB 40.194 40.194 42.965 -2.771 RESID 5 (N): H 8.760 8.760 8.645 0.115 RESID 6 (I): N 123.118 123.118 122.837 0.281 RESID 6 (I): HA 4.961 4.961 5.138 -0.177 RESID 6 (I): CA 57.398 57.398 59.422 -2.024 RESID 6 (I): CB 35.561 35.561 39.139 -3.578 RESID 6 (I): H 9.093 9.093 8.885 0.208 RESID 7 (L): N 128.607 128.607 126.484 2.123 RESID 7 (L): HA 5.399 5.399 5.103 0.296 RESID 7 (L): CA 52.382 52.382 53.467 -1.085 RESID 7 (L): CB 44.218 44.218 44.490 -0.272 RESID 7 (L): H 8.896 8.896 9.079 -0.183 RESID 8 (N): N 114.552 114.552 119.998 -5.446 RESID 8 (N): HA 4.847 4.847 4.871 -0.024 RESID 8 (N): CA 50.359 50.359 51.321 -0.962 RESID 8 (N): CB 39.476 39.476 39.096 0.380 RESID 8 (N): H 8.341 8.341 8.466 -0.125 RESID 9 (I): N 120.261 120.261 117.508 2.753 RESID 9 (I): HA 4.013 4.013 3.863 0.150 RESID 9 (I): CA 63.509 63.509 63.231 0.278 RESID 9 (I): CB 38.538 38.538 36.775 1.763 RESID 9 (I): H 8.713 8.713 8.661 0.052 RESID 10 (N): N 117.798 117.798 116.361 1.437 RESID 10 (N): HA 4.897 4.897 4.709 0.188 RESID 10 (N): CA 52.939 52.939 52.330 0.609 RESID 10 (N): CB 38.741 38.741 38.544 0.197 RESID 10 (N): H 7.242 7.242 8.138 -0.896 RESID 11 (E): N 112.166 112.166 114.198 -2.032 RESID 11 (E): HA 3.548 3.548 3.845 -0.297 RESID 11 (E): CA 58.111 58.111 57.719 0.392 RESID 11 (E): CB 25.932 25.932 26.790 -0.858 RESID 11 (E): H 8.242 8.242 8.135 0.107 RESID 12 (A): N 121.641 121.641 121.186 0.455 RESID 12 (A): HA 4.502 4.502 4.561 -0.059 RESID 12 (A): CA 50.413 50.413 50.833 -0.420 RESID 12 (A): CB 19.623 19.623 20.487 -0.864 RESID 12 (A): H 7.798 7.798 8.839 -1.041 RESID 13 (V): N 121.315 121.315 126.066 -4.751 RESID 13 (V): HA 4.076 4.076 4.006 0.070 RESID 13 (V): CA 63.484 63.484 64.667 -1.183 RESID 13 (V): CB 31.277 31.277 30.543 0.735 RESID 13 (V): H 8.512 8.512 8.788 -0.276 RESID 14 (I): N 121.921 121.921 123.397 -1.476 RESID 14 (I): HA 4.635 4.635 4.540 0.095 RESID 14 (I): CA 61.188 61.188 60.867 0.321 RESID 14 (I): CB 39.644 39.644 38.769 0.875 RESID 14 (I): H 9.293 9.293 9.094 0.199 RESID 15 (A): N 123.193 123.193 122.130 1.063 RESID 15 (A): HA 4.624 4.624 4.886 -0.262 RESID 15 (A): CA 52.546 52.546 51.413 1.133 RESID 15 (A): CB 22.693 22.693 22.235 0.458 RESID 15 (A): H 7.941 7.941 7.798 0.143 RESID 16 (T): N 114.723 114.723 114.805 -0.082 RESID 16 (T): HA 5.738 5.738 5.418 0.320 RESID 16 (T): CA 60.046 60.046 60.806 -0.759 RESID 16 (T): CB 70.929 70.929 71.110 -0.181 RESID 16 (T): H 8.582 8.582 8.639 -0.057 RESID 17 (G): N 111.166 111.166 108.847 2.319 RESID 17 (G): CA 45.095 45.095 45.513 -0.418 RESID 17 (G): H 8.576 8.576 8.186 0.390 RESID 18 (C): N 121.493 121.493 119.328 2.165 RESID 18 (C): HA 4.930 4.930 4.957 -0.027 RESID 18 (C): CA 53.999 53.999 57.159 -3.160 RESID 18 (C): CB 39.899 39.899 28.147 11.752 RESID 18 (C): H 8.622 8.622 8.341 0.281 RESID 19 (V): N 131.185 131.185 128.313 2.872 RESID 19 (V): HA 4.019 4.019 4.573 -0.554 RESID 19 (V): CA 59.537 59.537 58.850 0.687 RESID 19 (V): CB 33.825 33.825 34.326 -0.501 RESID 19 (V): H 9.414 9.414 8.890 0.524 RESID 20 (P): HA 4.012 4.012 4.504 -0.492 RESID 20 (P): CA 62.492 62.492 62.101 0.391 RESID 20 (P): CB 31.931 31.931 32.357 -0.426 RESID 21 (A): N 127.518 127.518 124.142 3.376 RESID 21 (A): HA 3.907 3.907 3.871 0.036 RESID 21 (A): CA 53.558 53.558 53.173 0.385 RESID 21 (A): CB 17.717 17.717 18.875 -1.158 RESID 21 (A): H 8.147 8.147 8.376 -0.229 RESID 22 (G): N 114.819 114.819 111.806 3.013 RESID 22 (G): CA 46.038 46.038 45.683 0.355 RESID 22 (G): H 7.292 7.292 8.396 -1.104 RESID 23 (G): N 111.300 111.300 107.424 3.876 RESID 23 (G): CA 44.366 44.366 43.554 0.812 RESID 23 (G): H 8.204 8.204 8.066 0.138 RESID 24 (E): N 116.771 116.771 117.381 -0.610 RESID 24 (E): HA 5.594 5.594 5.036 0.558 RESID 24 (E): CA 53.749 53.749 55.234 -1.485 RESID 24 (E): CB 35.193 35.193 32.157 3.037 RESID 24 (E): H 8.131 8.131 7.960 0.171 RESID 25 (L): N 121.029 121.029 121.263 -0.234 RESID 25 (L): HA 4.465 4.465 4.754 -0.289 RESID 25 (L): CA 54.586 54.586 54.262 0.324 RESID 25 (L): CB 49.054 49.054 46.642 2.412 RESID 25 (L): H 8.899 8.899 8.645 0.254 RESID 26 (R): N 128.131 128.131 124.140 3.991 RESID 26 (R): HA 4.864 4.864 4.679 0.184 RESID 26 (R): CA 55.359 55.359 55.261 0.098 RESID 26 (R): CB 29.623 29.623 30.569 -0.946 RESID 26 (R): H 8.604 8.604 8.480 0.124 RESID 27 (I): N 129.246 129.246 126.671 2.575 RESID 27 (I): HA 4.202 4.202 3.818 0.384 RESID 27 (I): CA 60.765 60.765 60.212 0.553 RESID 27 (I): CB 40.383 40.383 39.990 0.393 RESID 27 (I): H 9.029 9.029 8.496 0.533 RESID 28 (F): N 127.383 127.383 124.333 3.050 RESID 28 (F): HA 3.968 3.968 4.826 -0.858 RESID 28 (F): CA 58.921 58.921 56.410 2.511 RESID 28 (F): CB 39.444 39.444 38.606 0.838 RESID 28 (F): H 8.885 8.885 8.190 0.695 RESID 29 (V): N 124.164 124.164 126.287 -2.123 RESID 29 (V): HA 3.887 3.887 4.319 -0.432 RESID 29 (V): CA 61.099 61.099 61.610 -0.511 RESID 29 (V): CB 30.194 30.194 30.721 -0.527 RESID 29 (V): H 8.396 8.396 8.330 0.066 RESID 30 (G): N 113.336 113.336 112.315 1.021 RESID 30 (G): CA 46.252 46.252 44.669 1.583 RESID 30 (G): H 8.376 8.376 7.506 0.870 RESID 31 (S): H 8.290 8.290 8.645 -0.355 RESID 32 (S): N 114.602 114.602 113.586 1.016 RESID 32 (S): HA 4.572 4.572 4.471 0.102 RESID 32 (S): CA 59.632 59.632 57.994 1.638 RESID 32 (S): CB 64.882 64.882 63.524 1.358 RESID 32 (S): H 8.344 8.344 8.095 0.249 RESID 33 (H): N 114.790 114.790 119.459 -4.669 RESID 33 (H): HA 4.881 4.881 4.788 0.093 RESID 33 (H): CA 55.139 55.139 55.230 -0.091 RESID 33 (H): CB 29.454 29.454 32.439 -2.985 RESID 33 (H): H 7.586 7.586 8.027 -0.441 RESID 34 (S): N 112.452 112.452 114.976 -2.524 RESID 34 (S): HA 4.651 4.651 5.102 -0.451 RESID 34 (S): CA 56.296 56.296 57.771 -1.475 RESID 34 (S): CB 66.406 66.406 66.019 0.387 RESID 34 (S): H 8.169 8.169 8.491 -0.322 RESID 35 (Y): N 116.118 116.118 120.513 -4.395 RESID 35 (Y): HA 5.047 5.047 4.813 0.234 RESID 35 (Y): CA 55.601 55.601 57.543 -1.942 RESID 35 (Y): CB 43.070 43.070 42.738 0.332 RESID 35 (Y): H 8.493 8.493 8.804 -0.311 RESID 36 (L): N 125.430 125.430 125.359 0.071 RESID 36 (L): HA 4.565 4.565 4.774 -0.209 RESID 36 (L): CA 53.796 53.796 54.812 -1.016 RESID 36 (L): CB 41.810 41.810 43.310 -1.500 RESID 36 (L): H 8.476 8.476 8.799 -0.323 RESID 37 (I): N 129.763 129.763 126.863 2.900 RESID 37 (I): HA 4.607 4.607 4.396 0.211 RESID 37 (I): CA 57.337 57.337 59.211 -1.874 RESID 37 (I): CB 37.601 37.601 39.112 -1.511 RESID 37 (I): H 8.512 8.512 9.182 -0.670 RESID 38 (K): N 125.927 125.927 128.059 -2.132 RESID 38 (K): HA 4.958 4.958 4.872 0.086 RESID 38 (K): CA 54.054 54.054 54.580 -0.526 RESID 38 (K): CB 34.807 34.807 35.353 -0.546 RESID 38 (K): H 8.849 8.849 8.985 -0.136 RESID 39 (A): N 124.260 124.260 130.941 -6.681 RESID 39 (A): HA 5.671 5.671 5.092 0.579 RESID 39 (A): CA 49.202 49.202 50.334 -1.132 RESID 39 (A): CB 23.170 23.170 20.497 2.673 RESID 39 (A): H 8.498 8.498 8.678 -0.180 RESID 40 (T): N 112.492 112.492 119.424 -6.932 RESID 40 (T): HA 4.651 4.651 4.428 0.223 RESID 40 (T): CA 60.482 60.482 61.008 -0.526 RESID 40 (T): CB 71.335 71.335 69.650 1.685 RESID 40 (T): H 8.996 8.996 8.332 0.664 RESID 41 (S): H 8.288 8.288 8.770 -0.482 RESID 42 (S): N 113.261 113.261 115.195 -1.934 RESID 42 (S): HA 4.636 4.636 4.562 0.074 RESID 42 (S): CA 57.101 57.101 58.103 -1.002 RESID 42 (S): CB 62.842 62.842 63.323 -0.481 RESID 42 (S): H 7.629 7.629 7.783 -0.154 RESID 43 (C): N 111.527 111.527 117.321 -5.794 RESID 43 (C): HA 4.311 4.311 4.150 0.161 RESID 43 (C): CA 54.093 54.093 59.387 -5.294 RESID 43 (C): CB 32.030 32.030 25.543 6.487 RESID 43 (C): H 8.008 8.008 8.181 -0.173 RESID 44 (G): N 107.262 107.262 107.311 -0.049 RESID 44 (G): CA 45.585 45.585 44.721 0.864 RESID 44 (G): H 8.222 8.222 8.138 0.084 RESID 45 (L): N 127.185 127.185 126.467 0.718 RESID 45 (L): HA 5.586 5.586 5.216 0.370 RESID 45 (L): CA 53.741 53.741 54.787 -1.046 RESID 45 (L): CB 44.311 44.311 42.990 1.321 RESID 45 (L): H 8.684 8.684 8.416 0.268 RESID 46 (S): N 114.241 114.241 116.288 -2.047 RESID 46 (S): HA 4.595 4.595 4.517 0.078 RESID 46 (S): CA 57.466 57.466 57.784 -0.318 RESID 46 (S): CB 65.844 65.844 64.745 1.099 RESID 46 (S): H 8.856 8.856 8.255 0.601 RESID 47 (L): N 120.302 120.302 124.597 -4.295 RESID 47 (L): HA 4.756 4.756 4.692 0.064 RESID 47 (L): CA 53.725 53.725 55.673 -1.948 RESID 47 (L): CB 43.078 43.078 42.662 0.416 RESID 47 (L): H 8.482 8.482 8.609 -0.127 RESID 48 (T): N 119.533 119.533 115.155 4.378 RESID 48 (T): HA 4.211 4.211 4.425 -0.214 RESID 48 (T): CA 63.095 63.095 61.516 1.579 RESID 48 (T): CB 69.170 69.170 69.281 -0.112 RESID 48 (T): H 8.472 8.472 8.340 0.132 RESID 49 (N): N 120.348 120.348 121.603 -1.255 RESID 49 (N): HA 4.511 4.511 4.460 0.051 RESID 49 (N): CA 53.577 53.577 54.254 -0.677 RESID 49 (N): CB 37.381 37.381 38.401 -1.020 RESID 49 (N): H 8.967 8.967 8.666 0.301 RESID 50 (Q): N 114.907 114.907 117.988 -3.081 RESID 50 (Q): HA 4.672 4.672 4.596 0.076 RESID 50 (Q): CA 54.515 54.515 55.099 -0.584 RESID 50 (Q): CB 34.947 34.947 31.406 3.541 RESID 50 (Q): H 7.207 7.207 8.179 -0.972 RESID 51 (V): N 112.350 112.350 116.186 -3.836 RESID 51 (V): HA 4.430 4.430 4.606 -0.176 RESID 51 (V): CA 59.441 59.441 59.986 -0.544 RESID 51 (V): CB 34.108 34.108 33.498 0.610 RESID 51 (V): H 7.575 7.575 8.193 -0.618 RESID 52 (F): N 119.853 119.853 119.746 0.107 RESID 52 (F): HA 4.422 4.422 4.698 -0.276 RESID 52 (F): CA 60.310 60.310 57.047 3.263 RESID 52 (F): CB 40.650 40.650 41.454 -0.804 RESID 52 (F): H 8.221 8.221 8.214 0.007 RESID 53 (I): N 116.505 116.505 120.223 -3.718 RESID 53 (I): HA 4.688 4.688 4.664 0.024 RESID 53 (I): CA 59.582 59.582 60.336 -0.753 RESID 53 (I): CB 41.131 41.131 41.121 0.010 RESID 53 (I): H 8.436 8.436 8.312 0.124 RESID 54 (N): N 113.329 113.329 118.869 -5.540 RESID 54 (N): HA 4.351 4.351 4.441 -0.090 RESID 54 (N): CA 54.129 54.129 53.876 0.253 RESID 54 (N): CB 37.453 37.453 37.503 -0.050 RESID 54 (N): H 8.889 8.889 9.036 -0.147 RESID 55 (G): N 107.928 107.928 102.181 5.747 RESID 55 (G): CA 46.132 46.132 45.709 0.423 RESID 55 (G): H 8.911 8.911 8.425 0.486 RESID 56 (E): N 119.227 119.227 120.469 -1.242 RESID 56 (E): HA 4.590 4.590 4.454 0.136 RESID 56 (E): CA 55.616 55.616 56.833 -1.217 RESID 56 (E): CB 30.193 30.193 30.608 -0.415 RESID 56 (E): H 7.646 7.646 7.723 -0.077 RESID 57 (S): N 109.621 109.621 118.052 -8.431 RESID 57 (S): HA 2.577 2.577 4.345 -1.768 RESID 57 (S): CA 57.073 57.073 56.381 0.692 RESID 57 (S): CB 64.367 64.367 65.330 -0.963 RESID 57 (S): H 7.939 7.939 8.544 -0.605 RESID 58 (V): N 115.887 115.887 118.522 -2.635 RESID 58 (V): HA 5.488 5.488 5.218 0.270 RESID 58 (V): CA 57.914 57.914 60.058 -2.144 RESID 58 (V): CB 34.794 34.794 33.655 1.139 RESID 58 (V): H 7.721 7.721 8.205 -0.484 RESID 59 (Q): N 126.845 126.845 124.728 2.117 RESID 59 (Q): HA 4.669 4.669 4.659 0.010 RESID 59 (Q): CA 53.560 53.560 53.640 -0.080 RESID 59 (Q): CB 33.889 33.889 33.441 0.448 RESID 59 (Q): H 9.107 9.107 8.952 0.155 RESID 60 (S): N 119.479 119.479 119.481 -0.002 RESID 60 (S): HA 4.768 4.768 4.825 -0.057 RESID 60 (S): CA 58.438 58.438 57.766 0.672 RESID 60 (S): CB 63.484 63.484 63.242 0.242 RESID 60 (S): H 8.959 8.959 8.816 0.143 RESID 61 (G): N 113.757 113.757 113.029 0.728 RESID 61 (G): CA 44.893 44.893 45.660 -0.767 RESID 61 (G): H 8.287 8.287 8.636 -0.349 RESID 62 (G): N 108.329 108.329 107.541 0.788 RESID 62 (G): CA 43.932 43.932 44.472 -0.540 RESID 62 (G): H 7.868 7.868 7.422 0.446 RESID 63 (R): N 122.424 122.424 120.742 1.682 RESID 63 (R): HA 5.229 5.229 4.802 0.427 RESID 63 (R): CA 54.037 54.037 54.191 -0.154 RESID 63 (R): CB 31.849 31.849 31.218 0.631 RESID 63 (R): H 8.730 8.730 8.197 0.533 N HA C CA CB H RESID 3 (V): 6.153 -0.419 ----- 3.343 -2.926 0.134 RESID 4 (A): 3.254 0.162 ----- -0.798 0.892 0.319 RESID 5 (N): -1.194 0.113 ----- -0.942 -2.771 0.115 RESID 6 (I): 0.281 -0.177 ----- -2.024 -3.578 0.208 RESID 7 (L): 2.123 0.296 ----- -1.085 -0.272 -0.183 RESID 8 (N): -5.446 -0.024 ----- -0.962 0.380 -0.125 RESID 9 (I): 2.753 0.150 ----- 0.278 1.763 0.052 RESID 10 (N): 1.437 0.188 ----- 0.609 0.197 -0.896 RESID 11 (E): -2.032 -0.297 ----- 0.392 -0.858 0.107 RESID 12 (A): 0.455 -0.059 ----- -0.420 -0.864 -1.041 RESID 13 (V): -4.751 0.070 ----- -1.183 0.735 -0.276 RESID 14 (I): -1.476 0.095 ----- 0.321 0.875 0.199 RESID 15 (A): 1.063 -0.262 ----- 1.133 0.458 0.143 RESID 16 (T): -0.082 0.320 ----- -0.759 -0.181 -0.057 RESID 17 (G): 2.319 ----- ----- -0.418 ----- 0.390 RESID 18 (C): 2.165 -0.027 ----- -3.160 11.752 0.281 RESID 19 (V): 2.872 -0.554 ----- 0.687 -0.501 0.524 RESID 20 (P): ----- -0.492 ----- 0.391 -0.426 ----- RESID 21 (A): 3.376 0.036 ----- 0.385 -1.158 -0.229 RESID 22 (G): 3.013 ----- ----- 0.355 ----- -1.104 RESID 23 (G): 3.876 ----- ----- 0.812 ----- 0.138 RESID 24 (E): -0.610 0.558 ----- -1.485 3.037 0.171 RESID 25 (L): -0.234 -0.289 ----- 0.324 2.412 0.254 RESID 26 (R): 3.991 0.184 ----- 0.098 -0.946 0.124 RESID 27 (I): 2.575 0.384 ----- 0.553 0.393 0.533 RESID 28 (F): 3.050 -0.858 ----- 2.511 0.838 0.695 RESID 29 (V): -2.123 -0.432 ----- -0.511 -0.527 0.066 RESID 30 (G): 1.021 ----- ----- 1.583 ----- 0.870 RESID 31 (S): ----- ----- ----- ----- ----- -0.355 RESID 32 (S): 1.016 0.102 ----- 1.638 1.358 0.249 RESID 33 (H): -4.669 0.093 ----- -0.091 -2.985 -0.441 RESID 34 (S): -2.524 -0.451 ----- -1.475 0.387 -0.322 RESID 35 (Y): -4.395 0.234 ----- -1.942 0.332 -0.311 RESID 36 (L): 0.071 -0.209 ----- -1.016 -1.500 -0.323 RESID 37 (I): 2.900 0.211 ----- -1.874 -1.511 -0.670 RESID 38 (K): -2.132 0.086 ----- -0.526 -0.546 -0.136 RESID 39 (A): -6.681 0.579 ----- -1.132 2.673 -0.180 RESID 40 (T): -6.932 0.223 ----- -0.526 1.685 0.664 RESID 41 (S): ----- ----- ----- ----- ----- -0.482 RESID 42 (S): -1.934 0.074 ----- -1.002 -0.481 -0.154 RESID 43 (C): -5.794 0.161 ----- -5.294 6.487 -0.173 RESID 44 (G): -0.049 ----- ----- 0.864 ----- 0.084 RESID 45 (L): 0.718 0.370 ----- -1.046 1.321 0.268 RESID 46 (S): -2.047 0.078 ----- -0.318 1.099 0.601 RESID 47 (L): -4.295 0.064 ----- -1.948 0.416 -0.127 RESID 48 (T): 4.378 -0.214 ----- 1.579 -0.112 0.132 RESID 49 (N): -1.255 0.051 ----- -0.677 -1.020 0.301 RESID 50 (Q): -3.081 0.076 ----- -0.584 3.541 -0.972 RESID 51 (V): -3.836 -0.176 ----- -0.544 0.610 -0.618 RESID 52 (F): 0.107 -0.276 ----- 3.263 -0.804 0.007 RESID 53 (I): -3.718 0.024 ----- -0.753 0.010 0.124 RESID 54 (N): -5.540 -0.090 ----- 0.253 -0.050 -0.147 RESID 55 (G): 5.747 ----- ----- 0.423 ----- 0.486 RESID 56 (E): -1.242 0.136 ----- -1.217 -0.415 -0.077 RESID 57 (S): -8.431 -1.768 ----- 0.692 -0.963 -0.605 RESID 58 (V): -2.635 0.270 ----- -2.144 1.139 -0.484 RESID 59 (Q): 2.117 0.010 ----- -0.080 0.448 0.155 RESID 60 (S): -0.002 -0.057 ----- 0.672 0.242 0.143 RESID 61 (G): 0.728 ----- ----- -0.767 ----- -0.349 RESID 62 (G): 0.788 ----- ----- -0.540 ----- 0.446 RESID 63 (R): 1.682 0.427 ----- -0.154 0.631 0.533 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 59 Average Difference: 0.372 +/- 3.306 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 68 Average Difference: -0.003 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.533 ppm Count: 60 Average Difference: 0.349 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 2.531 ppm Count: 52 Average Difference: -0.536 +/- 2.498 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 61 Average Difference: 0.015 +/- 0.431 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.627 1.110 RESID 2 (C): HA 5.082 5.082 4.822 0.260 RESID 2 (C): CA 53.264 53.264 57.255 -3.991 RESID 2 (C): CB 39.218 39.218 31.729 7.489 RESID 2 (C): H 9.003 9.003 8.932 0.071 RESID 3 (V): N 126.716 126.716 120.643 6.073 RESID 3 (V): HA 4.177 4.177 4.580 -0.403 RESID 3 (V): CA 64.132 64.132 61.033 3.099 RESID 3 (V): CB 31.608 31.608 34.777 -3.169 RESID 3 (V): H 8.647 8.647 8.517 0.130 RESID 4 (A): N 134.327 134.327 130.080 4.247 RESID 4 (A): HA 4.773 4.773 4.784 -0.011 RESID 4 (A): CA 49.964 49.964 50.338 -0.374 RESID 4 (A): CB 22.047 22.047 21.415 0.632 RESID 4 (A): H 9.282 9.282 9.160 0.122 RESID 5 (N): N 119.560 119.560 122.046 -2.486 RESID 5 (N): HA 5.516 5.516 5.364 0.152 RESID 5 (N): CA 50.853 50.853 51.769 -0.916 RESID 5 (N): CB 40.194 40.194 41.887 -1.693 RESID 5 (N): H 8.760 8.760 8.642 0.118 RESID 6 (I): N 123.118 123.118 123.328 -0.210 RESID 6 (I): HA 4.961 4.961 4.997 -0.036 RESID 6 (I): CA 57.398 57.398 59.652 -2.254 RESID 6 (I): CB 35.561 35.561 38.846 -3.285 RESID 6 (I): H 9.093 9.093 8.884 0.209 RESID 7 (L): N 128.607 128.607 125.915 2.692 RESID 7 (L): HA 5.399 5.399 5.014 0.385 RESID 7 (L): CA 52.382 52.382 53.424 -1.042 RESID 7 (L): CB 44.218 44.218 44.725 -0.507 RESID 7 (L): H 8.896 8.896 9.046 -0.150 RESID 8 (N): N 114.552 114.552 119.186 -4.634 RESID 8 (N): HA 4.847 4.847 4.844 0.003 RESID 8 (N): CA 50.359 50.359 51.608 -1.249 RESID 8 (N): CB 39.476 39.476 39.145 0.331 RESID 8 (N): H 8.341 8.341 8.469 -0.128 RESID 9 (I): N 120.261 120.261 119.102 1.159 RESID 9 (I): HA 4.013 4.013 4.107 -0.094 RESID 9 (I): CA 63.509 63.509 63.204 0.305 RESID 9 (I): CB 38.538 38.538 38.188 0.350 RESID 9 (I): H 8.713 8.713 8.539 0.174 RESID 10 (N): N 117.798 117.798 116.506 1.292 RESID 10 (N): HA 4.897 4.897 4.759 0.138 RESID 10 (N): CA 52.939 52.939 53.155 -0.216 RESID 10 (N): CB 38.741 38.741 38.958 -0.217 RESID 10 (N): H 7.242 7.242 8.010 -0.768 RESID 11 (E): N 112.166 112.166 114.498 -2.332 RESID 11 (E): HA 3.548 3.548 3.850 -0.302 RESID 11 (E): CA 58.111 58.111 57.475 0.636 RESID 11 (E): CB 25.932 25.932 26.804 -0.872 RESID 11 (E): H 8.242 8.242 8.134 0.108 RESID 12 (A): N 121.641 121.641 121.045 0.596 RESID 12 (A): HA 4.502 4.502 4.611 -0.109 RESID 12 (A): CA 50.413 50.413 50.641 -0.228 RESID 12 (A): CB 19.623 19.623 20.532 -0.909 RESID 12 (A): H 7.798 7.798 8.644 -0.846 RESID 13 (V): N 121.315 121.315 126.865 -5.550 RESID 13 (V): HA 4.076 4.076 3.997 0.079 RESID 13 (V): CA 63.484 63.484 64.445 -0.961 RESID 13 (V): CB 31.277 31.277 31.269 0.008 RESID 13 (V): H 8.512 8.512 8.801 -0.289 RESID 14 (I): N 121.921 121.921 123.596 -1.675 RESID 14 (I): HA 4.635 4.635 4.534 0.101 RESID 14 (I): CA 61.188 61.188 60.599 0.589 RESID 14 (I): CB 39.644 39.644 38.566 1.078 RESID 14 (I): H 9.293 9.293 8.973 0.320 RESID 15 (A): N 123.193 123.193 121.427 1.766 RESID 15 (A): HA 4.624 4.624 4.707 -0.083 RESID 15 (A): CA 52.546 52.546 51.485 1.061 RESID 15 (A): CB 22.693 22.693 22.055 0.638 RESID 15 (A): H 7.941 7.941 7.802 0.139 RESID 16 (T): N 114.723 114.723 114.646 0.077 RESID 16 (T): HA 5.738 5.738 5.312 0.426 RESID 16 (T): CA 60.046 60.046 60.455 -0.409 RESID 16 (T): CB 70.929 70.929 70.639 0.290 RESID 16 (T): H 8.582 8.582 8.413 0.169 RESID 17 (G): N 111.166 111.166 110.103 1.063 RESID 17 (G): CA 45.095 45.095 45.146 -0.051 RESID 17 (G): H 8.576 8.576 8.248 0.328 RESID 18 (C): N 121.493 121.493 121.512 -0.019 RESID 18 (C): HA 4.930 4.930 5.002 -0.072 RESID 18 (C): CA 53.999 53.999 57.933 -3.934 RESID 18 (C): CB 39.899 39.899 26.405 13.494 RESID 18 (C): H 8.622 8.622 8.564 0.058 RESID 19 (V): N 131.185 131.185 130.080 1.105 RESID 19 (V): HA 4.019 4.019 4.464 -0.445 RESID 19 (V): CA 59.537 59.537 59.417 0.120 RESID 19 (V): CB 33.825 33.825 32.898 0.927 RESID 19 (V): H 9.414 9.414 8.847 0.567 RESID 20 (P): HA 4.012 4.012 4.383 -0.371 RESID 20 (P): CA 62.492 62.492 62.132 0.360 RESID 20 (P): CB 31.931 31.931 32.098 -0.167 RESID 21 (A): N 127.518 127.518 124.785 2.733 RESID 21 (A): HA 3.907 3.907 3.952 -0.045 RESID 21 (A): CA 53.558 53.558 53.011 0.547 RESID 21 (A): CB 17.717 17.717 18.475 -0.758 RESID 21 (A): H 8.147 8.147 8.233 -0.086 RESID 22 (G): N 114.819 114.819 111.787 3.032 RESID 22 (G): CA 46.038 46.038 45.252 0.786 RESID 22 (G): H 7.292 7.292 8.600 -1.308 RESID 23 (G): N 111.300 111.300 107.161 4.139 RESID 23 (G): CA 44.366 44.366 44.147 0.219 RESID 23 (G): H 8.204 8.204 8.244 -0.040 RESID 24 (E): N 116.771 116.771 118.252 -1.481 RESID 24 (E): HA 5.594 5.594 5.173 0.421 RESID 24 (E): CA 53.749 53.749 55.345 -1.596 RESID 24 (E): CB 35.193 35.193 33.176 2.017 RESID 24 (E): H 8.131 8.131 8.400 -0.269 RESID 25 (L): N 121.029 121.029 123.564 -2.535 RESID 25 (L): HA 4.465 4.465 4.785 -0.320 RESID 25 (L): CA 54.586 54.586 53.658 0.928 RESID 25 (L): CB 49.054 49.054 46.317 2.737 RESID 25 (L): H 8.899 8.899 8.948 -0.049 RESID 26 (R): N 128.131 128.131 126.005 2.126 RESID 26 (R): HA 4.864 4.864 4.496 0.368 RESID 26 (R): CA 55.359 55.359 55.942 -0.583 RESID 26 (R): CB 29.623 29.623 30.639 -1.016 RESID 26 (R): H 8.604 8.604 8.569 0.035 RESID 27 (I): N 129.246 129.246 126.284 2.962 RESID 27 (I): HA 4.202 4.202 4.254 -0.052 RESID 27 (I): CA 60.765 60.765 59.835 0.930 RESID 27 (I): CB 40.383 40.383 41.389 -1.006 RESID 27 (I): H 9.029 9.029 8.686 0.343 RESID 28 (F): N 127.383 127.383 122.092 5.291 RESID 28 (F): HA 3.968 3.968 5.149 -1.181 RESID 28 (F): CA 58.921 58.921 55.868 3.053 RESID 28 (F): CB 39.444 39.444 39.319 0.125 RESID 28 (F): H 8.885 8.885 7.784 1.101 RESID 29 (V): N 124.164 124.164 118.337 5.827 RESID 29 (V): HA 3.887 3.887 4.458 -0.571 RESID 29 (V): CA 61.099 61.099 61.336 -0.237 RESID 29 (V): CB 30.194 30.194 31.823 -1.629 RESID 29 (V): H 8.396 8.396 8.372 0.024 RESID 30 (G): N 113.336 113.336 107.295 6.041 RESID 30 (G): CA 46.252 46.252 45.139 1.113 RESID 30 (G): H 8.376 8.376 7.824 0.552 RESID 31 (S): H 8.290 8.290 8.746 -0.456 RESID 32 (S): N 114.602 114.602 119.661 -5.059 RESID 32 (S): HA 4.572 4.572 4.183 0.389 RESID 32 (S): CA 59.632 59.632 60.105 -0.473 RESID 32 (S): CB 64.882 64.882 63.382 1.500 RESID 32 (S): H 8.344 8.344 8.035 0.309 RESID 33 (H): N 114.790 114.790 122.086 -7.296 RESID 33 (H): HA 4.881 4.881 4.557 0.324 RESID 33 (H): CA 55.139 55.139 56.166 -1.027 RESID 33 (H): CB 29.454 29.454 30.500 -1.046 RESID 33 (H): H 7.586 7.586 7.513 0.073 RESID 34 (S): N 112.452 112.452 116.503 -4.051 RESID 34 (S): HA 4.651 4.651 5.021 -0.370 RESID 34 (S): CA 56.296 56.296 57.401 -1.105 RESID 34 (S): CB 66.406 66.406 66.266 0.140 RESID 34 (S): H 8.169 8.169 8.299 -0.130 RESID 35 (Y): N 116.118 116.118 120.300 -4.182 RESID 35 (Y): HA 5.047 5.047 4.756 0.291 RESID 35 (Y): CA 55.601 55.601 57.510 -1.909 RESID 35 (Y): CB 43.070 43.070 42.541 0.529 RESID 35 (Y): H 8.493 8.493 9.119 -0.626 RESID 36 (L): N 125.430 125.430 125.526 -0.096 RESID 36 (L): HA 4.565 4.565 4.877 -0.312 RESID 36 (L): CA 53.796 53.796 54.639 -0.843 RESID 36 (L): CB 41.810 41.810 43.562 -1.752 RESID 36 (L): H 8.476 8.476 8.833 -0.357 RESID 37 (I): N 129.763 129.763 126.758 3.005 RESID 37 (I): HA 4.607 4.607 4.555 0.052 RESID 37 (I): CA 57.337 57.337 58.974 -1.637 RESID 37 (I): CB 37.601 37.601 38.645 -1.044 RESID 37 (I): H 8.512 8.512 9.228 -0.716 RESID 38 (K): N 125.927 125.927 128.423 -2.496 RESID 38 (K): HA 4.958 4.958 4.825 0.133 RESID 38 (K): CA 54.054 54.054 54.954 -0.900 RESID 38 (K): CB 34.807 34.807 34.701 0.106 RESID 38 (K): H 8.849 8.849 9.030 -0.181 RESID 39 (A): N 124.260 124.260 130.955 -6.695 RESID 39 (A): HA 5.671 5.671 5.267 0.404 RESID 39 (A): CA 49.202 49.202 50.143 -0.941 RESID 39 (A): CB 23.170 23.170 20.870 2.300 RESID 39 (A): H 8.498 8.498 8.924 -0.426 RESID 40 (T): N 112.492 112.492 117.044 -4.552 RESID 40 (T): HA 4.651 4.651 4.385 0.266 RESID 40 (T): CA 60.482 60.482 60.842 -0.360 RESID 40 (T): CB 71.335 71.335 69.960 1.375 RESID 40 (T): H 8.996 8.996 8.350 0.646 RESID 41 (S): H 8.288 8.288 8.666 -0.378 RESID 42 (S): N 113.261 113.261 115.267 -2.006 RESID 42 (S): HA 4.636 4.636 4.600 0.036 RESID 42 (S): CA 57.101 57.101 57.936 -0.835 RESID 42 (S): CB 62.842 62.842 63.504 -0.662 RESID 42 (S): H 7.629 7.629 7.723 -0.094 RESID 43 (C): N 111.527 111.527 118.488 -6.961 RESID 43 (C): HA 4.311 4.311 4.130 0.181 RESID 43 (C): CA 54.093 54.093 59.427 -5.334 RESID 43 (C): CB 32.030 32.030 25.315 6.715 RESID 43 (C): H 8.008 8.008 7.692 0.316 RESID 44 (G): N 107.262 107.262 108.302 -1.040 RESID 44 (G): CA 45.585 45.585 44.704 0.881 RESID 44 (G): H 8.222 8.222 7.799 0.423 RESID 45 (L): N 127.185 127.185 126.287 0.898 RESID 45 (L): HA 5.586 5.586 5.046 0.540 RESID 45 (L): CA 53.741 53.741 54.737 -0.996 RESID 45 (L): CB 44.311 44.311 43.205 1.106 RESID 45 (L): H 8.684 8.684 8.437 0.247 RESID 46 (S): N 114.241 114.241 113.969 0.272 RESID 46 (S): HA 4.595 4.595 4.545 0.050 RESID 46 (S): CA 57.466 57.466 58.081 -0.615 RESID 46 (S): CB 65.844 65.844 64.676 1.168 RESID 46 (S): H 8.856 8.856 7.857 0.999 RESID 47 (L): N 120.302 120.302 124.213 -3.911 RESID 47 (L): HA 4.756 4.756 4.735 0.021 RESID 47 (L): CA 53.725 53.725 55.724 -1.998 RESID 47 (L): CB 43.078 43.078 42.721 0.357 RESID 47 (L): H 8.482 8.482 8.662 -0.180 RESID 48 (T): N 119.533 119.533 115.895 3.638 RESID 48 (T): HA 4.211 4.211 4.400 -0.189 RESID 48 (T): CA 63.095 63.095 61.499 1.596 RESID 48 (T): CB 69.170 69.170 68.899 0.271 RESID 48 (T): H 8.472 8.472 8.395 0.077 RESID 49 (N): N 120.348 120.348 121.589 -1.241 RESID 49 (N): HA 4.511 4.511 4.474 0.037 RESID 49 (N): CA 53.577 53.577 54.277 -0.700 RESID 49 (N): CB 37.381 37.381 38.362 -0.981 RESID 49 (N): H 8.967 8.967 8.578 0.389 RESID 50 (Q): N 114.907 114.907 117.273 -2.366 RESID 50 (Q): HA 4.672 4.672 4.415 0.257 RESID 50 (Q): CA 54.515 54.515 55.016 -0.501 RESID 50 (Q): CB 34.947 34.947 31.335 3.612 RESID 50 (Q): H 7.207 7.207 7.999 -0.792 RESID 51 (V): N 112.350 112.350 115.128 -2.778 RESID 51 (V): HA 4.430 4.430 4.534 -0.104 RESID 51 (V): CA 59.441 59.441 59.898 -0.457 RESID 51 (V): CB 34.108 34.108 33.825 0.283 RESID 51 (V): H 7.575 7.575 8.194 -0.619 RESID 52 (F): N 119.853 119.853 121.485 -1.632 RESID 52 (F): HA 4.422 4.422 4.349 0.073 RESID 52 (F): CA 60.310 60.310 57.637 2.673 RESID 52 (F): CB 40.650 40.650 39.997 0.653 RESID 52 (F): H 8.221 8.221 8.281 -0.060 RESID 53 (I): N 116.505 116.505 121.634 -5.129 RESID 53 (I): HA 4.688 4.688 4.647 0.041 RESID 53 (I): CA 59.582 59.582 60.031 -0.449 RESID 53 (I): CB 41.131 41.131 40.934 0.197 RESID 53 (I): H 8.436 8.436 8.588 -0.152 RESID 54 (N): N 113.329 113.329 118.724 -5.395 RESID 54 (N): HA 4.351 4.351 4.408 -0.057 RESID 54 (N): CA 54.129 54.129 53.865 0.264 RESID 54 (N): CB 37.453 37.453 37.406 0.047 RESID 54 (N): H 8.889 8.889 9.150 -0.261 RESID 55 (G): N 107.928 107.928 101.558 6.370 RESID 55 (G): CA 46.132 46.132 45.620 0.512 RESID 55 (G): H 8.911 8.911 8.619 0.292 RESID 56 (E): N 119.227 119.227 120.596 -1.369 RESID 56 (E): HA 4.590 4.590 4.632 -0.042 RESID 56 (E): CA 55.616 55.616 56.323 -0.707 RESID 56 (E): CB 30.193 30.193 31.341 -1.149 RESID 56 (E): H 7.646 7.646 7.939 -0.293 RESID 57 (S): N 109.621 109.621 115.101 -5.480 RESID 57 (S): HA 2.577 2.577 3.753 -1.176 RESID 57 (S): CA 57.073 57.073 56.922 0.151 RESID 57 (S): CB 64.367 64.367 65.751 -1.384 RESID 57 (S): H 7.939 7.939 8.459 -0.520 RESID 58 (V): N 115.887 115.887 120.010 -4.123 RESID 58 (V): HA 5.488 5.488 5.136 0.352 RESID 58 (V): CA 57.914 57.914 59.611 -1.697 RESID 58 (V): CB 34.794 34.794 35.006 -0.212 RESID 58 (V): H 7.721 7.721 8.265 -0.544 RESID 59 (Q): N 126.845 126.845 123.718 3.127 RESID 59 (Q): HA 4.669 4.669 4.647 0.022 RESID 59 (Q): CA 53.560 53.560 53.474 0.086 RESID 59 (Q): CB 33.889 33.889 33.627 0.262 RESID 59 (Q): H 9.107 9.107 8.874 0.233 RESID 60 (S): N 119.479 119.479 118.240 1.239 RESID 60 (S): HA 4.768 4.768 4.792 -0.024 RESID 60 (S): CA 58.438 58.438 58.625 -0.187 RESID 60 (S): CB 63.484 63.484 63.173 0.311 RESID 60 (S): H 8.959 8.959 8.575 0.384 RESID 61 (G): N 113.757 113.757 112.565 1.192 RESID 61 (G): CA 44.893 44.893 44.353 0.540 RESID 61 (G): H 8.287 8.287 8.165 0.122 RESID 62 (G): N 108.329 108.329 107.339 0.990 RESID 62 (G): CA 43.932 43.932 44.288 -0.355 RESID 62 (G): H 7.868 7.868 7.702 0.166 RESID 63 (R): N 122.424 122.424 119.298 3.126 RESID 63 (R): HA 5.229 5.229 4.585 0.644 RESID 63 (R): CA 54.037 54.037 55.024 -0.987 RESID 63 (R): CB 31.849 31.849 31.834 0.015 RESID 63 (R): H 8.730 8.730 8.398 0.332 N HA C CA CB H RESID 3 (V): 6.073 -0.403 ----- 3.099 -3.169 0.130 RESID 4 (A): 4.247 -0.011 ----- -0.374 0.632 0.122 RESID 5 (N): -2.486 0.152 ----- -0.916 -1.693 0.118 RESID 6 (I): -0.210 -0.036 ----- -2.254 -3.285 0.209 RESID 7 (L): 2.692 0.385 ----- -1.042 -0.507 -0.150 RESID 8 (N): -4.634 0.003 ----- -1.249 0.331 -0.128 RESID 9 (I): 1.159 -0.094 ----- 0.305 0.350 0.174 RESID 10 (N): 1.292 0.138 ----- -0.216 -0.217 -0.768 RESID 11 (E): -2.332 -0.302 ----- 0.636 -0.872 0.108 RESID 12 (A): 0.596 -0.109 ----- -0.228 -0.909 -0.846 RESID 13 (V): -5.550 0.079 ----- -0.961 0.008 -0.289 RESID 14 (I): -1.675 0.101 ----- 0.589 1.078 0.320 RESID 15 (A): 1.766 -0.083 ----- 1.061 0.638 0.139 RESID 16 (T): 0.077 0.426 ----- -0.409 0.290 0.169 RESID 17 (G): 1.063 ----- ----- -0.051 ----- 0.328 RESID 18 (C): -0.019 -0.072 ----- -3.934 13.494 0.058 RESID 19 (V): 1.105 -0.445 ----- 0.120 0.927 0.567 RESID 20 (P): ----- -0.371 ----- 0.360 -0.167 ----- RESID 21 (A): 2.733 -0.045 ----- 0.547 -0.758 -0.086 RESID 22 (G): 3.032 ----- ----- 0.786 ----- -1.308 RESID 23 (G): 4.139 ----- ----- 0.219 ----- -0.040 RESID 24 (E): -1.481 0.421 ----- -1.596 2.017 -0.269 RESID 25 (L): -2.535 -0.320 ----- 0.928 2.737 -0.049 RESID 26 (R): 2.126 0.368 ----- -0.583 -1.016 0.035 RESID 27 (I): 2.962 -0.052 ----- 0.930 -1.006 0.343 RESID 28 (F): 5.291 -1.181 ----- 3.053 0.125 1.101 RESID 29 (V): 5.827 -0.571 ----- -0.237 -1.629 0.024 RESID 30 (G): 6.041 ----- ----- 1.113 ----- 0.552 RESID 31 (S): ----- ----- ----- ----- ----- -0.456 RESID 32 (S): -5.059 0.389 ----- -0.473 1.500 0.309 RESID 33 (H): -7.296 0.324 ----- -1.027 -1.046 0.073 RESID 34 (S): -4.051 -0.370 ----- -1.105 0.140 -0.130 RESID 35 (Y): -4.182 0.291 ----- -1.909 0.529 -0.626 RESID 36 (L): -0.096 -0.312 ----- -0.843 -1.752 -0.357 RESID 37 (I): 3.005 0.052 ----- -1.637 -1.044 -0.716 RESID 38 (K): -2.496 0.133 ----- -0.900 0.106 -0.181 RESID 39 (A): -6.695 0.404 ----- -0.941 2.300 -0.426 RESID 40 (T): -4.552 0.266 ----- -0.360 1.375 0.646 RESID 41 (S): ----- ----- ----- ----- ----- -0.378 RESID 42 (S): -2.006 0.036 ----- -0.835 -0.662 -0.094 RESID 43 (C): -6.961 0.181 ----- -5.334 6.715 0.316 RESID 44 (G): -1.040 ----- ----- 0.881 ----- 0.423 RESID 45 (L): 0.898 0.540 ----- -0.996 1.106 0.247 RESID 46 (S): 0.272 0.050 ----- -0.615 1.168 0.999 RESID 47 (L): -3.911 0.021 ----- -1.998 0.357 -0.180 RESID 48 (T): 3.638 -0.189 ----- 1.596 0.271 0.077 RESID 49 (N): -1.241 0.037 ----- -0.700 -0.981 0.389 RESID 50 (Q): -2.366 0.257 ----- -0.501 3.612 -0.792 RESID 51 (V): -2.778 -0.104 ----- -0.457 0.283 -0.619 RESID 52 (F): -1.632 0.073 ----- 2.673 0.653 -0.060 RESID 53 (I): -5.129 0.041 ----- -0.449 0.197 -0.152 RESID 54 (N): -5.395 -0.057 ----- 0.264 0.047 -0.261 RESID 55 (G): 6.370 ----- ----- 0.512 ----- 0.292 RESID 56 (E): -1.369 -0.042 ----- -0.707 -1.149 -0.293 RESID 57 (S): -5.480 -1.176 ----- 0.151 -1.384 -0.520 RESID 58 (V): -4.123 0.352 ----- -1.697 -0.212 -0.544 RESID 59 (Q): 3.127 0.022 ----- 0.086 0.262 0.233 RESID 60 (S): 1.239 -0.024 ----- -0.187 0.311 0.384 RESID 61 (G): 1.192 ----- ----- 0.540 ----- 0.122 RESID 62 (G): 0.990 ----- ----- -0.355 ----- 0.166 RESID 63 (R): 3.126 0.644 ----- -0.987 0.015 0.332 DATA CS_STAT_INFO N RMS: 3.579 ppm Count: 59 Average Difference: 0.366 +/- 3.590 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 68 Average Difference: -0.010 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.483 ppm Count: 60 Average Difference: 0.377 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 2.650 ppm Count: 52 Average Difference: -0.531 +/- 2.621 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 61 Average Difference: 0.019 +/- 0.436 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.545 2.192 RESID 2 (C): HA 5.082 5.082 5.414 -0.332 RESID 2 (C): CA 53.264 53.264 57.561 -4.297 RESID 2 (C): CB 39.218 39.218 32.056 7.162 RESID 2 (C): H 9.003 9.003 9.105 -0.102 RESID 3 (V): N 126.716 126.716 118.777 7.939 RESID 3 (V): HA 4.177 4.177 4.271 -0.094 RESID 3 (V): CA 64.132 64.132 61.148 2.984 RESID 3 (V): CB 31.608 31.608 35.094 -3.486 RESID 3 (V): H 8.647 8.647 8.475 0.172 RESID 4 (A): N 134.327 134.327 128.188 6.139 RESID 4 (A): HA 4.773 4.773 4.815 -0.042 RESID 4 (A): CA 49.964 49.964 50.306 -0.342 RESID 4 (A): CB 22.047 22.047 22.210 -0.163 RESID 4 (A): H 9.282 9.282 9.110 0.172 RESID 5 (N): N 119.560 119.560 119.973 -0.413 RESID 5 (N): HA 5.516 5.516 5.313 0.203 RESID 5 (N): CA 50.853 50.853 51.777 -0.924 RESID 5 (N): CB 40.194 40.194 43.299 -3.105 RESID 5 (N): H 8.760 8.760 8.634 0.126 RESID 6 (I): N 123.118 123.118 121.766 1.352 RESID 6 (I): HA 4.961 4.961 5.080 -0.119 RESID 6 (I): CA 57.398 57.398 59.527 -2.129 RESID 6 (I): CB 35.561 35.561 39.448 -3.887 RESID 6 (I): H 9.093 9.093 8.596 0.497 RESID 7 (L): N 128.607 128.607 126.085 2.522 RESID 7 (L): HA 5.399 5.399 5.079 0.320 RESID 7 (L): CA 52.382 52.382 53.410 -1.028 RESID 7 (L): CB 44.218 44.218 44.483 -0.265 RESID 7 (L): H 8.896 8.896 9.115 -0.219 RESID 8 (N): N 114.552 114.552 119.492 -4.940 RESID 8 (N): HA 4.847 4.847 4.845 0.002 RESID 8 (N): CA 50.359 50.359 51.636 -1.277 RESID 8 (N): CB 39.476 39.476 39.094 0.382 RESID 8 (N): H 8.341 8.341 8.478 -0.137 RESID 9 (I): N 120.261 120.261 119.184 1.077 RESID 9 (I): HA 4.013 4.013 4.019 -0.006 RESID 9 (I): CA 63.509 63.509 63.255 0.254 RESID 9 (I): CB 38.538 38.538 38.289 0.249 RESID 9 (I): H 8.713 8.713 8.499 0.214 RESID 10 (N): N 117.798 117.798 116.799 0.999 RESID 10 (N): HA 4.897 4.897 4.715 0.182 RESID 10 (N): CA 52.939 52.939 52.479 0.460 RESID 10 (N): CB 38.741 38.741 38.793 -0.052 RESID 10 (N): H 7.242 7.242 7.992 -0.750 RESID 11 (E): N 112.166 112.166 114.840 -2.674 RESID 11 (E): HA 3.548 3.548 3.834 -0.286 RESID 11 (E): CA 58.111 58.111 57.637 0.474 RESID 11 (E): CB 25.932 25.932 27.043 -1.111 RESID 11 (E): H 8.242 8.242 8.163 0.079 RESID 12 (A): N 121.641 121.641 121.195 0.446 RESID 12 (A): HA 4.502 4.502 4.577 -0.075 RESID 12 (A): CA 50.413 50.413 50.751 -0.338 RESID 12 (A): CB 19.623 19.623 20.605 -0.982 RESID 12 (A): H 7.798 7.798 8.653 -0.855 RESID 13 (V): N 121.315 121.315 126.326 -5.011 RESID 13 (V): HA 4.076 4.076 3.980 0.096 RESID 13 (V): CA 63.484 63.484 64.088 -0.605 RESID 13 (V): CB 31.277 31.277 31.005 0.272 RESID 13 (V): H 8.512 8.512 8.808 -0.296 RESID 14 (I): N 121.921 121.921 124.104 -2.183 RESID 14 (I): HA 4.635 4.635 4.573 0.062 RESID 14 (I): CA 61.188 61.188 60.903 0.285 RESID 14 (I): CB 39.644 39.644 38.695 0.949 RESID 14 (I): H 9.293 9.293 9.125 0.168 RESID 15 (A): N 123.193 123.193 123.273 -0.080 RESID 15 (A): HA 4.624 4.624 4.725 -0.101 RESID 15 (A): CA 52.546 52.546 51.044 1.502 RESID 15 (A): CB 22.693 22.693 22.011 0.682 RESID 15 (A): H 7.941 7.941 7.887 0.054 RESID 16 (T): N 114.723 114.723 111.648 3.075 RESID 16 (T): HA 5.738 5.738 5.480 0.258 RESID 16 (T): CA 60.046 60.046 60.321 -0.275 RESID 16 (T): CB 70.929 70.929 72.042 -1.113 RESID 16 (T): H 8.582 8.582 8.344 0.238 RESID 17 (G): N 111.166 111.166 109.098 2.068 RESID 17 (G): CA 45.095 45.095 45.039 0.056 RESID 17 (G): H 8.576 8.576 8.544 0.032 RESID 18 (C): N 121.493 121.493 119.859 1.634 RESID 18 (C): HA 4.930 4.930 4.771 0.159 RESID 18 (C): CA 53.999 53.999 57.380 -3.381 RESID 18 (C): CB 39.899 39.899 28.209 11.690 RESID 18 (C): H 8.622 8.622 8.536 0.086 RESID 19 (V): N 131.185 131.185 128.133 3.052 RESID 19 (V): HA 4.019 4.019 4.583 -0.564 RESID 19 (V): CA 59.537 59.537 59.354 0.183 RESID 19 (V): CB 33.825 33.825 35.403 -1.578 RESID 19 (V): H 9.414 9.414 8.939 0.475 RESID 20 (P): HA 4.012 4.012 4.591 -0.579 RESID 20 (P): CA 62.492 62.492 62.493 -0.001 RESID 20 (P): CB 31.931 31.931 32.100 -0.169 RESID 21 (A): N 127.518 127.518 121.422 6.096 RESID 21 (A): HA 3.907 3.907 4.139 -0.232 RESID 21 (A): CA 53.558 53.558 51.879 1.679 RESID 21 (A): CB 17.717 17.717 18.715 -0.998 RESID 21 (A): H 8.147 8.147 7.878 0.269 RESID 22 (G): N 114.819 114.819 113.999 0.820 RESID 22 (G): CA 46.038 46.038 45.437 0.601 RESID 22 (G): H 7.292 7.292 8.312 -1.020 RESID 23 (G): N 111.300 111.300 106.586 4.714 RESID 23 (G): CA 44.366 44.366 43.929 0.437 RESID 23 (G): H 8.204 8.204 7.455 0.749 RESID 24 (E): N 116.771 116.771 118.172 -1.401 RESID 24 (E): HA 5.594 5.594 5.062 0.532 RESID 24 (E): CA 53.749 53.749 55.448 -1.699 RESID 24 (E): CB 35.193 35.193 33.193 2.000 RESID 24 (E): H 8.131 8.131 8.305 -0.174 RESID 25 (L): N 121.029 121.029 121.995 -0.966 RESID 25 (L): HA 4.465 4.465 4.735 -0.270 RESID 25 (L): CA 54.586 54.586 53.820 0.766 RESID 25 (L): CB 49.054 49.054 46.930 2.124 RESID 25 (L): H 8.899 8.899 8.953 -0.054 RESID 26 (R): N 128.131 128.131 124.257 3.874 RESID 26 (R): HA 4.864 4.864 4.626 0.238 RESID 26 (R): CA 55.359 55.359 56.033 -0.674 RESID 26 (R): CB 29.623 29.623 30.891 -1.268 RESID 26 (R): H 8.604 8.604 8.540 0.064 RESID 27 (I): N 129.246 129.246 125.579 3.667 RESID 27 (I): HA 4.202 4.202 4.255 -0.053 RESID 27 (I): CA 60.765 60.765 59.770 0.995 RESID 27 (I): CB 40.383 40.383 41.517 -1.133 RESID 27 (I): H 9.029 9.029 8.545 0.484 RESID 28 (F): N 127.383 127.383 123.689 3.694 RESID 28 (F): HA 3.968 3.968 5.109 -1.141 RESID 28 (F): CA 58.921 58.921 55.850 3.071 RESID 28 (F): CB 39.444 39.444 39.412 0.032 RESID 28 (F): H 8.885 8.885 7.841 1.044 RESID 29 (V): N 124.164 124.164 125.573 -1.409 RESID 29 (V): HA 3.887 3.887 4.376 -0.489 RESID 29 (V): CA 61.099 61.099 61.179 -0.080 RESID 29 (V): CB 30.194 30.194 30.833 -0.639 RESID 29 (V): H 8.396 8.396 8.601 -0.205 RESID 30 (G): N 113.336 113.336 116.749 -3.413 RESID 30 (G): CA 46.252 46.252 45.754 0.498 RESID 30 (G): H 8.376 8.376 8.347 0.029 RESID 31 (S): H 8.290 8.290 8.574 -0.284 RESID 32 (S): N 114.602 114.602 116.622 -2.020 RESID 32 (S): HA 4.572 4.572 4.654 -0.082 RESID 32 (S): CA 59.632 59.632 58.647 0.986 RESID 32 (S): CB 64.882 64.882 63.706 1.176 RESID 32 (S): H 8.344 8.344 8.368 -0.024 RESID 33 (H): N 114.790 114.790 120.139 -5.349 RESID 33 (H): HA 4.881 4.881 4.700 0.181 RESID 33 (H): CA 55.139 55.139 55.887 -0.748 RESID 33 (H): CB 29.454 29.454 32.611 -3.157 RESID 33 (H): H 7.586 7.586 8.169 -0.583 RESID 34 (S): N 112.452 112.452 117.658 -5.206 RESID 34 (S): HA 4.651 4.651 5.396 -0.745 RESID 34 (S): CA 56.296 56.296 57.001 -0.705 RESID 34 (S): CB 66.406 66.406 66.638 -0.232 RESID 34 (S): H 8.169 8.169 8.296 -0.127 RESID 35 (Y): N 116.118 116.118 119.577 -3.459 RESID 35 (Y): HA 5.047 5.047 4.719 0.328 RESID 35 (Y): CA 55.601 55.601 57.446 -1.845 RESID 35 (Y): CB 43.070 43.070 42.453 0.617 RESID 35 (Y): H 8.493 8.493 8.946 -0.453 RESID 36 (L): N 125.430 125.430 125.749 -0.319 RESID 36 (L): HA 4.565 4.565 4.739 -0.174 RESID 36 (L): CA 53.796 53.796 54.730 -0.934 RESID 36 (L): CB 41.810 41.810 43.449 -1.639 RESID 36 (L): H 8.476 8.476 8.606 -0.130 RESID 37 (I): N 129.763 129.763 127.111 2.652 RESID 37 (I): HA 4.607 4.607 4.386 0.221 RESID 37 (I): CA 57.337 57.337 59.043 -1.706 RESID 37 (I): CB 37.601 37.601 38.132 -0.531 RESID 37 (I): H 8.512 8.512 9.161 -0.649 RESID 38 (K): N 125.927 125.927 128.457 -2.530 RESID 38 (K): HA 4.958 4.958 4.911 0.047 RESID 38 (K): CA 54.054 54.054 54.683 -0.629 RESID 38 (K): CB 34.807 34.807 35.165 -0.358 RESID 38 (K): H 8.849 8.849 8.788 0.061 RESID 39 (A): N 124.260 124.260 131.295 -7.035 RESID 39 (A): HA 5.671 5.671 5.293 0.378 RESID 39 (A): CA 49.202 49.202 50.184 -0.983 RESID 39 (A): CB 23.170 23.170 20.693 2.477 RESID 39 (A): H 8.498 8.498 8.746 -0.248 RESID 40 (T): N 112.492 112.492 118.135 -5.643 RESID 40 (T): HA 4.651 4.651 4.387 0.264 RESID 40 (T): CA 60.482 60.482 60.730 -0.248 RESID 40 (T): CB 71.335 71.335 70.059 1.276 RESID 40 (T): H 8.996 8.996 8.246 0.750 RESID 41 (S): H 8.288 8.288 8.682 -0.394 RESID 42 (S): N 113.261 113.261 115.905 -2.644 RESID 42 (S): HA 4.636 4.636 4.510 0.126 RESID 42 (S): CA 57.101 57.101 57.807 -0.706 RESID 42 (S): CB 62.842 62.842 63.395 -0.553 RESID 42 (S): H 7.629 7.629 7.730 -0.101 RESID 43 (C): N 111.527 111.527 116.774 -5.247 RESID 43 (C): HA 4.311 4.311 4.187 0.124 RESID 43 (C): CA 54.093 54.093 59.584 -5.491 RESID 43 (C): CB 32.030 32.030 25.456 6.574 RESID 43 (C): H 8.008 8.008 8.143 -0.135 RESID 44 (G): N 107.262 107.262 107.080 0.182 RESID 44 (G): CA 45.585 45.585 44.784 0.801 RESID 44 (G): H 8.222 8.222 8.034 0.188 RESID 45 (L): N 127.185 127.185 124.684 2.501 RESID 45 (L): HA 5.586 5.586 5.333 0.253 RESID 45 (L): CA 53.741 53.741 54.323 -0.582 RESID 45 (L): CB 44.311 44.311 43.437 0.875 RESID 45 (L): H 8.684 8.684 8.392 0.292 RESID 46 (S): N 114.241 114.241 115.332 -1.091 RESID 46 (S): HA 4.595 4.595 4.523 0.072 RESID 46 (S): CA 57.466 57.466 57.680 -0.214 RESID 46 (S): CB 65.844 65.844 64.822 1.022 RESID 46 (S): H 8.856 8.856 8.134 0.722 RESID 47 (L): N 120.302 120.302 124.986 -4.684 RESID 47 (L): HA 4.756 4.756 4.832 -0.076 RESID 47 (L): CA 53.725 53.725 55.369 -1.644 RESID 47 (L): CB 43.078 43.078 42.892 0.186 RESID 47 (L): H 8.482 8.482 8.494 -0.012 RESID 48 (T): N 119.533 119.533 117.917 1.616 RESID 48 (T): HA 4.211 4.211 4.484 -0.273 RESID 48 (T): CA 63.095 63.095 61.741 1.354 RESID 48 (T): CB 69.170 69.170 69.146 0.024 RESID 48 (T): H 8.472 8.472 8.546 -0.074 RESID 49 (N): N 120.348 120.348 121.137 -0.789 RESID 49 (N): HA 4.511 4.511 4.474 0.037 RESID 49 (N): CA 53.577 53.577 54.563 -0.986 RESID 49 (N): CB 37.381 37.381 38.116 -0.735 RESID 49 (N): H 8.967 8.967 8.673 0.294 RESID 50 (Q): N 114.907 114.907 116.318 -1.411 RESID 50 (Q): HA 4.672 4.672 4.465 0.207 RESID 50 (Q): CA 54.515 54.515 54.890 -0.375 RESID 50 (Q): CB 34.947 34.947 31.132 3.815 RESID 50 (Q): H 7.207 7.207 7.757 -0.550 RESID 51 (V): N 112.350 112.350 115.509 -3.159 RESID 51 (V): HA 4.430 4.430 4.496 -0.066 RESID 51 (V): CA 59.441 59.441 59.069 0.372 RESID 51 (V): CB 34.108 34.108 33.416 0.692 RESID 51 (V): H 7.575 7.575 8.335 -0.760 RESID 52 (F): N 119.853 119.853 119.752 0.101 RESID 52 (F): HA 4.422 4.422 4.544 -0.122 RESID 52 (F): CA 60.310 60.310 57.472 2.838 RESID 52 (F): CB 40.650 40.650 40.688 -0.038 RESID 52 (F): H 8.221 8.221 8.205 0.016 RESID 53 (I): N 116.505 116.505 120.891 -4.386 RESID 53 (I): HA 4.688 4.688 4.566 0.122 RESID 53 (I): CA 59.582 59.582 60.186 -0.604 RESID 53 (I): CB 41.131 41.131 41.043 0.088 RESID 53 (I): H 8.436 8.436 8.312 0.124 RESID 54 (N): N 113.329 113.329 119.439 -6.110 RESID 54 (N): HA 4.351 4.351 4.420 -0.069 RESID 54 (N): CA 54.129 54.129 53.804 0.325 RESID 54 (N): CB 37.453 37.453 37.703 -0.250 RESID 54 (N): H 8.889 8.889 9.040 -0.151 RESID 55 (G): N 107.928 107.928 102.110 5.818 RESID 55 (G): CA 46.132 46.132 45.600 0.532 RESID 55 (G): H 8.911 8.911 8.507 0.404 RESID 56 (E): N 119.227 119.227 120.792 -1.565 RESID 56 (E): HA 4.590 4.590 4.493 0.097 RESID 56 (E): CA 55.616 55.616 56.763 -1.147 RESID 56 (E): CB 30.193 30.193 31.006 -0.813 RESID 56 (E): H 7.646 7.646 7.906 -0.260 RESID 57 (S): N 109.621 109.621 113.766 -4.145 RESID 57 (S): HA 2.577 2.577 3.656 -1.079 RESID 57 (S): CA 57.073 57.073 56.503 0.570 RESID 57 (S): CB 64.367 64.367 65.604 -1.237 RESID 57 (S): H 7.939 7.939 8.272 -0.333 RESID 58 (V): N 115.887 115.887 116.381 -0.494 RESID 58 (V): HA 5.488 5.488 5.318 0.170 RESID 58 (V): CA 57.914 57.914 59.931 -2.017 RESID 58 (V): CB 34.794 34.794 33.943 0.851 RESID 58 (V): H 7.721 7.721 8.244 -0.523 RESID 59 (Q): N 126.845 126.845 123.286 3.559 RESID 59 (Q): HA 4.669 4.669 4.638 0.031 RESID 59 (Q): CA 53.560 53.560 54.050 -0.490 RESID 59 (Q): CB 33.889 33.889 32.921 0.968 RESID 59 (Q): H 9.107 9.107 8.823 0.284 RESID 60 (S): N 119.479 119.479 121.155 -1.676 RESID 60 (S): HA 4.768 4.768 4.766 0.002 RESID 60 (S): CA 58.438 58.438 57.733 0.705 RESID 60 (S): CB 63.484 63.484 63.033 0.451 RESID 60 (S): H 8.959 8.959 8.857 0.102 RESID 61 (G): N 113.757 113.757 112.741 1.016 RESID 61 (G): CA 44.893 44.893 46.086 -1.193 RESID 61 (G): H 8.287 8.287 8.260 0.027 RESID 62 (G): N 108.329 108.329 106.985 1.344 RESID 62 (G): CA 43.932 43.932 44.491 -0.559 RESID 62 (G): H 7.868 7.868 7.389 0.479 RESID 63 (R): N 122.424 122.424 121.374 1.050 RESID 63 (R): HA 5.229 5.229 4.863 0.366 RESID 63 (R): CA 54.037 54.037 54.980 -0.943 RESID 63 (R): CB 31.849 31.849 31.377 0.472 RESID 63 (R): H 8.730 8.730 8.295 0.435 N HA C CA CB H RESID 3 (V): 7.939 -0.094 ----- 2.984 -3.486 0.172 RESID 4 (A): 6.139 -0.042 ----- -0.342 -0.163 0.172 RESID 5 (N): -0.413 0.203 ----- -0.924 -3.105 0.126 RESID 6 (I): 1.352 -0.119 ----- -2.129 -3.887 0.497 RESID 7 (L): 2.522 0.320 ----- -1.028 -0.265 -0.219 RESID 8 (N): -4.940 0.002 ----- -1.277 0.382 -0.137 RESID 9 (I): 1.077 -0.006 ----- 0.254 0.249 0.214 RESID 10 (N): 0.999 0.182 ----- 0.460 -0.052 -0.750 RESID 11 (E): -2.674 -0.286 ----- 0.474 -1.111 0.079 RESID 12 (A): 0.446 -0.075 ----- -0.338 -0.982 -0.855 RESID 13 (V): -5.011 0.096 ----- -0.605 0.272 -0.296 RESID 14 (I): -2.183 0.062 ----- 0.285 0.949 0.168 RESID 15 (A): -0.080 -0.101 ----- 1.502 0.682 0.054 RESID 16 (T): 3.075 0.258 ----- -0.275 -1.113 0.238 RESID 17 (G): 2.068 ----- ----- 0.056 ----- 0.032 RESID 18 (C): 1.634 0.159 ----- -3.381 11.690 0.086 RESID 19 (V): 3.052 -0.564 ----- 0.183 -1.578 0.475 RESID 20 (P): ----- -0.579 ----- -0.001 -0.169 ----- RESID 21 (A): 6.096 -0.232 ----- 1.679 -0.998 0.269 RESID 22 (G): 0.820 ----- ----- 0.601 ----- -1.020 RESID 23 (G): 4.714 ----- ----- 0.437 ----- 0.749 RESID 24 (E): -1.401 0.532 ----- -1.699 2.000 -0.174 RESID 25 (L): -0.966 -0.270 ----- 0.766 2.124 -0.054 RESID 26 (R): 3.874 0.238 ----- -0.674 -1.268 0.064 RESID 27 (I): 3.667 -0.053 ----- 0.995 -1.133 0.484 RESID 28 (F): 3.694 -1.141 ----- 3.071 0.032 1.044 RESID 29 (V): -1.409 -0.489 ----- -0.080 -0.639 -0.205 RESID 30 (G): -3.413 ----- ----- 0.498 ----- 0.029 RESID 31 (S): ----- ----- ----- ----- ----- -0.284 RESID 32 (S): -2.020 -0.082 ----- 0.986 1.176 -0.024 RESID 33 (H): -5.349 0.181 ----- -0.748 -3.157 -0.583 RESID 34 (S): -5.206 -0.745 ----- -0.705 -0.232 -0.127 RESID 35 (Y): -3.459 0.328 ----- -1.845 0.617 -0.453 RESID 36 (L): -0.319 -0.174 ----- -0.934 -1.639 -0.130 RESID 37 (I): 2.652 0.221 ----- -1.706 -0.531 -0.649 RESID 38 (K): -2.530 0.047 ----- -0.629 -0.358 0.061 RESID 39 (A): -7.035 0.378 ----- -0.983 2.477 -0.248 RESID 40 (T): -5.643 0.264 ----- -0.248 1.276 0.750 RESID 41 (S): ----- ----- ----- ----- ----- -0.394 RESID 42 (S): -2.644 0.126 ----- -0.706 -0.553 -0.101 RESID 43 (C): -5.247 0.124 ----- -5.491 6.574 -0.135 RESID 44 (G): 0.182 ----- ----- 0.801 ----- 0.188 RESID 45 (L): 2.501 0.253 ----- -0.582 0.875 0.292 RESID 46 (S): -1.091 0.072 ----- -0.214 1.022 0.722 RESID 47 (L): -4.684 -0.076 ----- -1.644 0.186 -0.012 RESID 48 (T): 1.616 -0.273 ----- 1.354 0.024 -0.074 RESID 49 (N): -0.789 0.037 ----- -0.986 -0.735 0.294 RESID 50 (Q): -1.411 0.207 ----- -0.375 3.815 -0.550 RESID 51 (V): -3.159 -0.066 ----- 0.372 0.692 -0.760 RESID 52 (F): 0.101 -0.122 ----- 2.838 -0.038 0.016 RESID 53 (I): -4.386 0.122 ----- -0.604 0.088 0.124 RESID 54 (N): -6.110 -0.069 ----- 0.325 -0.250 -0.151 RESID 55 (G): 5.818 ----- ----- 0.532 ----- 0.404 RESID 56 (E): -1.565 0.097 ----- -1.147 -0.813 -0.260 RESID 57 (S): -4.145 -1.079 ----- 0.570 -1.237 -0.333 RESID 58 (V): -0.494 0.170 ----- -2.017 0.851 -0.523 RESID 59 (Q): 3.559 0.031 ----- -0.490 0.968 0.284 RESID 60 (S): -1.676 0.002 ----- 0.705 0.451 0.102 RESID 61 (G): 1.016 ----- ----- -1.193 ----- 0.027 RESID 62 (G): 1.344 ----- ----- -0.559 ----- 0.479 RESID 63 (R): 1.050 0.366 ----- -0.943 0.472 0.435 DATA CS_STAT_INFO N RMS: 3.438 ppm Count: 59 Average Difference: 0.275 +/- 3.457 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 68 Average Difference: 0.005 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.496 ppm Count: 60 Average Difference: 0.318 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 2.532 ppm Count: 52 Average Difference: -0.339 +/- 2.533 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 61 Average Difference: 0.008 +/- 0.406 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.453 2.284 RESID 2 (C): HA 5.082 5.082 5.124 -0.042 RESID 2 (C): CA 53.264 53.264 58.211 -4.947 RESID 2 (C): CB 39.218 39.218 31.581 7.637 RESID 2 (C): H 9.003 9.003 9.098 -0.095 RESID 3 (V): N 126.716 126.716 119.870 6.846 RESID 3 (V): HA 4.177 4.177 4.253 -0.076 RESID 3 (V): CA 64.132 64.132 61.323 2.809 RESID 3 (V): CB 31.608 31.608 34.614 -3.006 RESID 3 (V): H 8.647 8.647 8.609 0.038 RESID 4 (A): N 134.327 134.327 128.167 6.160 RESID 4 (A): HA 4.773 4.773 4.822 -0.049 RESID 4 (A): CA 49.964 49.964 50.186 -0.222 RESID 4 (A): CB 22.047 22.047 21.937 0.110 RESID 4 (A): H 9.282 9.282 9.057 0.225 RESID 5 (N): N 119.560 119.560 120.183 -0.623 RESID 5 (N): HA 5.516 5.516 5.365 0.151 RESID 5 (N): CA 50.853 50.853 51.926 -1.073 RESID 5 (N): CB 40.194 40.194 43.222 -3.028 RESID 5 (N): H 8.760 8.760 8.586 0.174 RESID 6 (I): N 123.118 123.118 122.498 0.620 RESID 6 (I): HA 4.961 4.961 5.052 -0.091 RESID 6 (I): CA 57.398 57.398 59.425 -2.027 RESID 6 (I): CB 35.561 35.561 39.459 -3.898 RESID 6 (I): H 9.093 9.093 8.612 0.481 RESID 7 (L): N 128.607 128.607 125.652 2.955 RESID 7 (L): HA 5.399 5.399 5.044 0.355 RESID 7 (L): CA 52.382 52.382 53.446 -1.064 RESID 7 (L): CB 44.218 44.218 44.580 -0.362 RESID 7 (L): H 8.896 8.896 8.961 -0.065 RESID 8 (N): N 114.552 114.552 119.229 -4.677 RESID 8 (N): HA 4.847 4.847 4.899 -0.052 RESID 8 (N): CA 50.359 50.359 51.651 -1.292 RESID 8 (N): CB 39.476 39.476 39.161 0.315 RESID 8 (N): H 8.341 8.341 8.526 -0.185 RESID 9 (I): N 120.261 120.261 119.235 1.026 RESID 9 (I): HA 4.013 4.013 4.097 -0.084 RESID 9 (I): CA 63.509 63.509 63.358 0.152 RESID 9 (I): CB 38.538 38.538 38.294 0.243 RESID 9 (I): H 8.713 8.713 8.538 0.175 RESID 10 (N): N 117.798 117.798 116.439 1.359 RESID 10 (N): HA 4.897 4.897 4.769 0.128 RESID 10 (N): CA 52.939 52.939 53.111 -0.172 RESID 10 (N): CB 38.741 38.741 38.998 -0.257 RESID 10 (N): H 7.242 7.242 8.025 -0.783 RESID 11 (E): N 112.166 112.166 114.700 -2.534 RESID 11 (E): HA 3.548 3.548 3.882 -0.334 RESID 11 (E): CA 58.111 58.111 57.504 0.607 RESID 11 (E): CB 25.932 25.932 26.797 -0.865 RESID 11 (E): H 8.242 8.242 8.159 0.083 RESID 12 (A): N 121.641 121.641 121.025 0.616 RESID 12 (A): HA 4.502 4.502 4.624 -0.122 RESID 12 (A): CA 50.413 50.413 50.576 -0.163 RESID 12 (A): CB 19.623 19.623 20.668 -1.045 RESID 12 (A): H 7.798 7.798 8.743 -0.945 RESID 13 (V): N 121.315 121.315 126.497 -5.182 RESID 13 (V): HA 4.076 4.076 4.015 0.061 RESID 13 (V): CA 63.484 63.484 64.687 -1.203 RESID 13 (V): CB 31.277 31.277 30.496 0.781 RESID 13 (V): H 8.512 8.512 8.826 -0.314 RESID 14 (I): N 121.921 121.921 123.372 -1.451 RESID 14 (I): HA 4.635 4.635 4.535 0.100 RESID 14 (I): CA 61.188 61.188 60.837 0.351 RESID 14 (I): CB 39.644 39.644 38.726 0.918 RESID 14 (I): H 9.293 9.293 9.047 0.246 RESID 15 (A): N 123.193 123.193 122.988 0.205 RESID 15 (A): HA 4.624 4.624 4.824 -0.200 RESID 15 (A): CA 52.546 52.546 51.345 1.201 RESID 15 (A): CB 22.693 22.693 22.036 0.657 RESID 15 (A): H 7.941 7.941 7.876 0.065 RESID 16 (T): N 114.723 114.723 111.366 3.357 RESID 16 (T): HA 5.738 5.738 5.466 0.272 RESID 16 (T): CA 60.046 60.046 60.398 -0.352 RESID 16 (T): CB 70.929 70.929 72.372 -1.443 RESID 16 (T): H 8.582 8.582 8.533 0.049 RESID 17 (G): N 111.166 111.166 108.271 2.895 RESID 17 (G): CA 45.095 45.095 45.224 -0.129 RESID 17 (G): H 8.576 8.576 8.381 0.195 RESID 18 (C): N 121.493 121.493 120.365 1.128 RESID 18 (C): HA 4.930 4.930 4.894 0.035 RESID 18 (C): CA 53.999 53.999 57.540 -3.541 RESID 18 (C): CB 39.899 39.899 28.139 11.760 RESID 18 (C): H 8.622 8.622 8.509 0.113 RESID 19 (V): N 131.185 131.185 127.104 4.081 RESID 19 (V): HA 4.019 4.019 4.654 -0.635 RESID 19 (V): CA 59.537 59.537 58.558 0.979 RESID 19 (V): CB 33.825 33.825 34.969 -1.144 RESID 19 (V): H 9.414 9.414 9.168 0.246 RESID 20 (P): HA 4.012 4.012 4.431 -0.419 RESID 20 (P): CA 62.492 62.492 62.485 0.007 RESID 20 (P): CB 31.931 31.931 32.356 -0.425 RESID 21 (A): N 127.518 127.518 121.021 6.497 RESID 21 (A): HA 3.907 3.907 4.185 -0.278 RESID 21 (A): CA 53.558 53.558 52.135 1.423 RESID 21 (A): CB 17.717 17.717 18.629 -0.912 RESID 21 (A): H 8.147 8.147 8.089 0.058 RESID 22 (G): N 114.819 114.819 112.675 2.144 RESID 22 (G): CA 46.038 46.038 45.191 0.847 RESID 22 (G): H 7.292 7.292 8.262 -0.970 RESID 23 (G): N 111.300 111.300 107.675 3.625 RESID 23 (G): CA 44.366 44.366 44.113 0.253 RESID 23 (G): H 8.204 8.204 7.608 0.596 RESID 24 (E): N 116.771 116.771 118.269 -1.498 RESID 24 (E): HA 5.594 5.594 5.212 0.382 RESID 24 (E): CA 53.749 53.749 55.657 -1.908 RESID 24 (E): CB 35.193 35.193 33.056 2.136 RESID 24 (E): H 8.131 8.131 8.396 -0.265 RESID 25 (L): N 121.029 121.029 124.160 -3.131 RESID 25 (L): HA 4.465 4.465 4.698 -0.233 RESID 25 (L): CA 54.586 54.586 53.952 0.634 RESID 25 (L): CB 49.054 49.054 46.497 2.557 RESID 25 (L): H 8.899 8.899 8.919 -0.020 RESID 26 (R): N 128.131 128.131 124.263 3.868 RESID 26 (R): HA 4.864 4.864 4.672 0.192 RESID 26 (R): CA 55.359 55.359 55.674 -0.315 RESID 26 (R): CB 29.623 29.623 30.851 -1.228 RESID 26 (R): H 8.604 8.604 8.484 0.120 RESID 27 (I): N 129.246 129.246 126.077 3.169 RESID 27 (I): HA 4.202 4.202 3.908 0.294 RESID 27 (I): CA 60.765 60.765 59.767 0.998 RESID 27 (I): CB 40.383 40.383 40.846 -0.464 RESID 27 (I): H 9.029 9.029 8.596 0.433 RESID 28 (F): N 127.383 127.383 124.283 3.100 RESID 28 (F): HA 3.968 3.968 4.831 -0.863 RESID 28 (F): CA 58.921 58.921 56.532 2.389 RESID 28 (F): CB 39.444 39.444 38.536 0.908 RESID 28 (F): H 8.885 8.885 8.219 0.666 RESID 29 (V): N 124.164 124.164 121.382 2.782 RESID 29 (V): HA 3.887 3.887 4.592 -0.705 RESID 29 (V): CA 61.099 61.099 59.644 1.455 RESID 29 (V): CB 30.194 30.194 30.724 -0.530 RESID 29 (V): H 8.396 8.396 8.473 -0.077 RESID 30 (G): N 113.336 113.336 113.066 0.270 RESID 30 (G): CA 46.252 46.252 45.178 1.074 RESID 30 (G): H 8.376 8.376 7.937 0.439 RESID 31 (S): H 8.290 8.290 8.720 -0.430 RESID 32 (S): N 114.602 114.602 117.628 -3.026 RESID 32 (S): HA 4.572 4.572 4.240 0.332 RESID 32 (S): CA 59.632 59.632 59.259 0.373 RESID 32 (S): CB 64.882 64.882 63.646 1.236 RESID 32 (S): H 8.344 8.344 8.261 0.083 RESID 33 (H): N 114.790 114.790 118.663 -3.873 RESID 33 (H): HA 4.881 4.881 4.842 0.039 RESID 33 (H): CA 55.139 55.139 54.887 0.252 RESID 33 (H): CB 29.454 29.454 31.818 -2.364 RESID 33 (H): H 7.586 7.586 7.661 -0.075 RESID 34 (S): N 112.452 112.452 114.092 -1.640 RESID 34 (S): HA 4.651 4.651 5.109 -0.458 RESID 34 (S): CA 56.296 56.296 57.712 -1.416 RESID 34 (S): CB 66.406 66.406 66.181 0.225 RESID 34 (S): H 8.169 8.169 8.494 -0.325 RESID 35 (Y): N 116.118 116.118 120.493 -4.375 RESID 35 (Y): HA 5.047 5.047 4.904 0.143 RESID 35 (Y): CA 55.601 55.601 57.618 -2.017 RESID 35 (Y): CB 43.070 43.070 42.996 0.074 RESID 35 (Y): H 8.493 8.493 8.758 -0.265 RESID 36 (L): N 125.430 125.430 125.580 -0.150 RESID 36 (L): HA 4.565 4.565 4.744 -0.179 RESID 36 (L): CA 53.796 53.796 54.846 -1.050 RESID 36 (L): CB 41.810 41.810 43.398 -1.588 RESID 36 (L): H 8.476 8.476 8.920 -0.444 RESID 37 (I): N 129.763 129.763 126.739 3.024 RESID 37 (I): HA 4.607 4.607 4.641 -0.034 RESID 37 (I): CA 57.337 57.337 58.359 -1.022 RESID 37 (I): CB 37.601 37.601 38.998 -1.397 RESID 37 (I): H 8.512 8.512 9.189 -0.677 RESID 38 (K): N 125.927 125.927 126.638 -0.711 RESID 38 (K): HA 4.958 4.958 5.069 -0.111 RESID 38 (K): CA 54.054 54.054 54.172 -0.118 RESID 38 (K): CB 34.807 34.807 34.054 0.753 RESID 38 (K): H 8.849 8.849 9.178 -0.329 RESID 39 (A): N 124.260 124.260 128.880 -4.620 RESID 39 (A): HA 5.671 5.671 5.290 0.381 RESID 39 (A): CA 49.202 49.202 50.024 -0.822 RESID 39 (A): CB 23.170 23.170 20.912 2.258 RESID 39 (A): H 8.498 8.498 8.873 -0.375 RESID 40 (T): N 112.492 112.492 115.928 -3.436 RESID 40 (T): HA 4.651 4.651 4.492 0.159 RESID 40 (T): CA 60.482 60.482 60.945 -0.463 RESID 40 (T): CB 71.335 71.335 69.885 1.450 RESID 40 (T): H 8.996 8.996 8.279 0.717 RESID 41 (S): H 8.288 8.288 8.645 -0.357 RESID 42 (S): N 113.261 113.261 115.191 -1.930 RESID 42 (S): HA 4.636 4.636 4.599 0.037 RESID 42 (S): CA 57.101 57.101 58.397 -1.296 RESID 42 (S): CB 62.842 62.842 63.523 -0.681 RESID 42 (S): H 7.629 7.629 7.703 -0.074 RESID 43 (C): N 111.527 111.527 117.107 -5.580 RESID 43 (C): HA 4.311 4.311 4.120 0.191 RESID 43 (C): CA 54.093 54.093 59.685 -5.592 RESID 43 (C): CB 32.030 32.030 25.362 6.668 RESID 43 (C): H 8.008 8.008 7.769 0.239 RESID 44 (G): N 107.262 107.262 107.535 -0.273 RESID 44 (G): CA 45.585 45.585 44.938 0.647 RESID 44 (G): H 8.222 8.222 7.737 0.485 RESID 45 (L): N 127.185 127.185 125.889 1.296 RESID 45 (L): HA 5.586 5.586 5.402 0.184 RESID 45 (L): CA 53.741 53.741 54.332 -0.591 RESID 45 (L): CB 44.311 44.311 43.662 0.649 RESID 45 (L): H 8.684 8.684 8.362 0.322 RESID 46 (S): N 114.241 114.241 116.180 -1.939 RESID 46 (S): HA 4.595 4.595 4.584 0.011 RESID 46 (S): CA 57.466 57.466 57.794 -0.328 RESID 46 (S): CB 65.844 65.844 65.834 0.010 RESID 46 (S): H 8.856 8.856 8.068 0.788 RESID 47 (L): N 120.302 120.302 122.492 -2.190 RESID 47 (L): HA 4.756 4.756 4.835 -0.079 RESID 47 (L): CA 53.725 53.725 54.887 -1.162 RESID 47 (L): CB 43.078 43.078 43.481 -0.403 RESID 47 (L): H 8.482 8.482 8.651 -0.169 RESID 48 (T): N 119.533 119.533 118.158 1.375 RESID 48 (T): HA 4.211 4.211 4.345 -0.134 RESID 48 (T): CA 63.095 63.095 62.549 0.546 RESID 48 (T): CB 69.170 69.170 67.632 1.538 RESID 48 (T): H 8.472 8.472 8.696 -0.224 RESID 49 (N): N 120.348 120.348 120.370 -0.022 RESID 49 (N): HA 4.511 4.511 4.477 0.034 RESID 49 (N): CA 53.577 53.577 54.409 -0.832 RESID 49 (N): CB 37.381 37.381 37.738 -0.357 RESID 49 (N): H 8.967 8.967 8.410 0.557 RESID 50 (Q): N 114.907 114.907 116.924 -2.017 RESID 50 (Q): HA 4.672 4.672 4.520 0.152 RESID 50 (Q): CA 54.515 54.515 54.943 -0.428 RESID 50 (Q): CB 34.947 34.947 31.883 3.064 RESID 50 (Q): H 7.207 7.207 7.921 -0.714 RESID 51 (V): N 112.350 112.350 115.294 -2.944 RESID 51 (V): HA 4.430 4.430 4.620 -0.190 RESID 51 (V): CA 59.441 59.441 60.086 -0.645 RESID 51 (V): CB 34.108 34.108 33.474 0.634 RESID 51 (V): H 7.575 7.575 8.104 -0.529 RESID 52 (F): N 119.853 119.853 117.166 2.687 RESID 52 (F): HA 4.422 4.422 5.015 -0.593 RESID 52 (F): CA 60.310 60.310 56.205 4.106 RESID 52 (F): CB 40.650 40.650 40.988 -0.338 RESID 52 (F): H 8.221 8.221 7.857 0.364 RESID 53 (I): N 116.505 116.505 114.107 2.398 RESID 53 (I): HA 4.688 4.688 4.386 0.302 RESID 53 (I): CA 59.582 59.582 60.333 -0.751 RESID 53 (I): CB 41.131 41.131 41.458 -0.327 RESID 53 (I): H 8.436 8.436 8.395 0.041 RESID 54 (N): N 113.329 113.329 118.586 -5.257 RESID 54 (N): HA 4.351 4.351 4.451 -0.100 RESID 54 (N): CA 54.129 54.129 54.171 -0.042 RESID 54 (N): CB 37.453 37.453 36.783 0.669 RESID 54 (N): H 8.889 8.889 9.140 -0.251 RESID 55 (G): N 107.928 107.928 100.250 7.678 RESID 55 (G): CA 46.132 46.132 45.613 0.519 RESID 55 (G): H 8.911 8.911 8.515 0.396 RESID 56 (E): N 119.227 119.227 121.100 -1.873 RESID 56 (E): HA 4.590 4.590 4.811 -0.221 RESID 56 (E): CA 55.616 55.616 56.765 -1.149 RESID 56 (E): CB 30.193 30.193 31.011 -0.818 RESID 56 (E): H 7.646 7.646 8.378 -0.732 RESID 57 (S): N 109.621 109.621 119.975 -10.354 RESID 57 (S): HA 2.577 2.577 4.572 -1.995 RESID 57 (S): CA 57.073 57.073 56.874 0.199 RESID 57 (S): CB 64.367 64.367 65.431 -1.064 RESID 57 (S): H 7.939 7.939 8.510 -0.571 RESID 58 (V): N 115.887 115.887 120.345 -4.458 RESID 58 (V): HA 5.488 5.488 5.042 0.446 RESID 58 (V): CA 57.914 57.914 59.661 -1.747 RESID 58 (V): CB 34.794 34.794 34.458 0.336 RESID 58 (V): H 7.721 7.721 8.241 -0.520 RESID 59 (Q): N 126.845 126.845 126.482 0.363 RESID 59 (Q): HA 4.669 4.669 4.611 0.058 RESID 59 (Q): CA 53.560 53.560 53.750 -0.190 RESID 59 (Q): CB 33.889 33.889 33.401 0.488 RESID 59 (Q): H 9.107 9.107 9.028 0.079 RESID 60 (S): N 119.479 119.479 116.901 2.578 RESID 60 (S): HA 4.768 4.768 4.896 -0.128 RESID 60 (S): CA 58.438 58.438 56.958 1.480 RESID 60 (S): CB 63.484 63.484 63.340 0.144 RESID 60 (S): H 8.959 8.959 8.555 0.404 RESID 61 (G): N 113.757 113.757 112.843 0.914 RESID 61 (G): CA 44.893 44.893 45.421 -0.528 RESID 61 (G): H 8.287 8.287 8.425 -0.138 RESID 62 (G): N 108.329 108.329 107.818 0.511 RESID 62 (G): CA 43.932 43.932 44.371 -0.439 RESID 62 (G): H 7.868 7.868 7.474 0.394 RESID 63 (R): N 122.424 122.424 121.258 1.166 RESID 63 (R): HA 5.229 5.229 4.562 0.667 RESID 63 (R): CA 54.037 54.037 55.265 -1.228 RESID 63 (R): CB 31.849 31.849 30.947 0.902 RESID 63 (R): H 8.730 8.730 8.109 0.621 N HA C CA CB H RESID 3 (V): 6.846 -0.076 ----- 2.809 -3.006 0.038 RESID 4 (A): 6.160 -0.049 ----- -0.222 0.110 0.225 RESID 5 (N): -0.623 0.151 ----- -1.073 -3.028 0.174 RESID 6 (I): 0.620 -0.091 ----- -2.027 -3.898 0.481 RESID 7 (L): 2.955 0.355 ----- -1.064 -0.362 -0.065 RESID 8 (N): -4.677 -0.052 ----- -1.292 0.315 -0.185 RESID 9 (I): 1.026 -0.084 ----- 0.152 0.243 0.175 RESID 10 (N): 1.359 0.128 ----- -0.172 -0.257 -0.783 RESID 11 (E): -2.534 -0.334 ----- 0.607 -0.865 0.083 RESID 12 (A): 0.616 -0.122 ----- -0.163 -1.045 -0.945 RESID 13 (V): -5.182 0.061 ----- -1.203 0.781 -0.314 RESID 14 (I): -1.451 0.100 ----- 0.351 0.918 0.246 RESID 15 (A): 0.205 -0.200 ----- 1.201 0.657 0.065 RESID 16 (T): 3.357 0.272 ----- -0.352 -1.443 0.049 RESID 17 (G): 2.895 ----- ----- -0.129 ----- 0.195 RESID 18 (C): 1.128 0.035 ----- -3.541 11.760 0.113 RESID 19 (V): 4.081 -0.635 ----- 0.979 -1.144 0.246 RESID 20 (P): ----- -0.419 ----- 0.007 -0.425 ----- RESID 21 (A): 6.497 -0.278 ----- 1.423 -0.912 0.058 RESID 22 (G): 2.144 ----- ----- 0.847 ----- -0.970 RESID 23 (G): 3.625 ----- ----- 0.253 ----- 0.596 RESID 24 (E): -1.498 0.382 ----- -1.908 2.136 -0.265 RESID 25 (L): -3.131 -0.233 ----- 0.634 2.557 -0.020 RESID 26 (R): 3.868 0.192 ----- -0.315 -1.228 0.120 RESID 27 (I): 3.169 0.294 ----- 0.998 -0.464 0.433 RESID 28 (F): 3.100 -0.863 ----- 2.389 0.908 0.666 RESID 29 (V): 2.782 -0.705 ----- 1.455 -0.530 -0.077 RESID 30 (G): 0.270 ----- ----- 1.074 ----- 0.439 RESID 31 (S): ----- ----- ----- ----- ----- -0.430 RESID 32 (S): -3.026 0.332 ----- 0.373 1.236 0.083 RESID 33 (H): -3.873 0.039 ----- 0.252 -2.364 -0.075 RESID 34 (S): -1.640 -0.458 ----- -1.416 0.225 -0.325 RESID 35 (Y): -4.375 0.143 ----- -2.017 0.074 -0.265 RESID 36 (L): -0.150 -0.179 ----- -1.050 -1.588 -0.444 RESID 37 (I): 3.024 -0.034 ----- -1.022 -1.397 -0.677 RESID 38 (K): -0.711 -0.111 ----- -0.118 0.753 -0.329 RESID 39 (A): -4.620 0.381 ----- -0.822 2.258 -0.375 RESID 40 (T): -3.436 0.159 ----- -0.463 1.450 0.717 RESID 41 (S): ----- ----- ----- ----- ----- -0.357 RESID 42 (S): -1.930 0.037 ----- -1.296 -0.681 -0.074 RESID 43 (C): -5.580 0.191 ----- -5.592 6.668 0.239 RESID 44 (G): -0.273 ----- ----- 0.647 ----- 0.485 RESID 45 (L): 1.296 0.184 ----- -0.591 0.649 0.322 RESID 46 (S): -1.939 0.011 ----- -0.328 0.010 0.788 RESID 47 (L): -2.190 -0.079 ----- -1.162 -0.403 -0.169 RESID 48 (T): 1.375 -0.134 ----- 0.546 1.538 -0.224 RESID 49 (N): -0.022 0.034 ----- -0.832 -0.357 0.557 RESID 50 (Q): -2.017 0.152 ----- -0.428 3.064 -0.714 RESID 51 (V): -2.944 -0.190 ----- -0.645 0.634 -0.529 RESID 52 (F): 2.687 -0.593 ----- 4.106 -0.338 0.364 RESID 53 (I): 2.398 0.302 ----- -0.751 -0.327 0.041 RESID 54 (N): -5.257 -0.100 ----- -0.042 0.669 -0.251 RESID 55 (G): 7.678 ----- ----- 0.519 ----- 0.396 RESID 56 (E): -1.873 -0.221 ----- -1.149 -0.818 -0.732 RESID 57 (S): -10.354 -1.995 ----- 0.199 -1.064 -0.571 RESID 58 (V): -4.458 0.446 ----- -1.747 0.336 -0.520 RESID 59 (Q): 0.363 0.058 ----- -0.190 0.488 0.079 RESID 60 (S): 2.578 -0.128 ----- 1.480 0.144 0.404 RESID 61 (G): 0.914 ----- ----- -0.528 ----- -0.138 RESID 62 (G): 0.511 ----- ----- -0.439 ----- 0.394 RESID 63 (R): 1.166 0.667 ----- -1.228 0.902 0.621 DATA CS_STAT_INFO N RMS: 3.445 ppm Count: 59 Average Difference: -0.054 +/- 3.474 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 68 Average Difference: 0.033 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 60 Average Difference: 0.316 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 2.532 ppm Count: 52 Average Difference: -0.407 +/- 2.523 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 61 Average Difference: 0.017 +/- 0.423 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.856 1.881 RESID 2 (C): HA 5.082 5.082 5.125 -0.043 RESID 2 (C): CA 53.264 53.264 58.236 -4.972 RESID 2 (C): CB 39.218 39.218 31.187 8.031 RESID 2 (C): H 9.003 9.003 8.908 0.095 RESID 3 (V): N 126.716 126.716 120.121 6.595 RESID 3 (V): HA 4.177 4.177 4.227 -0.050 RESID 3 (V): CA 64.132 64.132 61.586 2.546 RESID 3 (V): CB 31.608 31.608 34.055 -2.447 RESID 3 (V): H 8.647 8.647 8.516 0.131 RESID 4 (A): N 134.327 134.327 128.240 6.087 RESID 4 (A): HA 4.773 4.773 4.861 -0.088 RESID 4 (A): CA 49.964 49.964 50.205 -0.241 RESID 4 (A): CB 22.047 22.047 22.099 -0.051 RESID 4 (A): H 9.282 9.282 8.681 0.601 RESID 5 (N): N 119.560 119.560 119.890 -0.330 RESID 5 (N): HA 5.516 5.516 5.354 0.162 RESID 5 (N): CA 50.853 50.853 51.919 -1.066 RESID 5 (N): CB 40.194 40.194 43.323 -3.129 RESID 5 (N): H 8.760 8.760 8.613 0.147 RESID 6 (I): N 123.118 123.118 122.352 0.766 RESID 6 (I): HA 4.961 4.961 4.894 0.067 RESID 6 (I): CA 57.398 57.398 59.512 -2.114 RESID 6 (I): CB 35.561 35.561 38.939 -3.378 RESID 6 (I): H 9.093 9.093 8.575 0.518 RESID 7 (L): N 128.607 128.607 126.123 2.484 RESID 7 (L): HA 5.399 5.399 5.096 0.303 RESID 7 (L): CA 52.382 52.382 53.413 -1.032 RESID 7 (L): CB 44.218 44.218 44.575 -0.357 RESID 7 (L): H 8.896 8.896 9.055 -0.159 RESID 8 (N): N 114.552 114.552 118.844 -4.292 RESID 8 (N): HA 4.847 4.847 4.981 -0.134 RESID 8 (N): CA 50.359 50.359 51.544 -1.185 RESID 8 (N): CB 39.476 39.476 39.081 0.395 RESID 8 (N): H 8.341 8.341 8.334 0.007 RESID 9 (I): N 120.261 120.261 118.169 2.092 RESID 9 (I): HA 4.013 4.013 4.038 -0.025 RESID 9 (I): CA 63.509 63.509 63.997 -0.488 RESID 9 (I): CB 38.538 38.538 37.888 0.650 RESID 9 (I): H 8.713 8.713 8.558 0.155 RESID 10 (N): N 117.798 117.798 116.282 1.516 RESID 10 (N): HA 4.897 4.897 4.754 0.143 RESID 10 (N): CA 52.939 52.939 52.788 0.151 RESID 10 (N): CB 38.741 38.741 38.593 0.148 RESID 10 (N): H 7.242 7.242 8.049 -0.807 RESID 11 (E): N 112.166 112.166 115.088 -2.922 RESID 11 (E): HA 3.548 3.548 3.875 -0.327 RESID 11 (E): CA 58.111 58.111 57.544 0.567 RESID 11 (E): CB 25.932 25.932 26.891 -0.959 RESID 11 (E): H 8.242 8.242 8.191 0.051 RESID 12 (A): N 121.641 121.641 121.060 0.581 RESID 12 (A): HA 4.502 4.502 4.613 -0.111 RESID 12 (A): CA 50.413 50.413 50.733 -0.320 RESID 12 (A): CB 19.623 19.623 20.631 -1.008 RESID 12 (A): H 7.798 7.798 8.667 -0.869 RESID 13 (V): N 121.315 121.315 126.401 -5.086 RESID 13 (V): HA 4.076 4.076 3.983 0.093 RESID 13 (V): CA 63.484 63.484 64.393 -0.909 RESID 13 (V): CB 31.277 31.277 31.360 -0.083 RESID 13 (V): H 8.512 8.512 8.793 -0.281 RESID 14 (I): N 121.921 121.921 123.517 -1.596 RESID 14 (I): HA 4.635 4.635 4.542 0.093 RESID 14 (I): CA 61.188 61.188 60.683 0.505 RESID 14 (I): CB 39.644 39.644 38.675 0.969 RESID 14 (I): H 9.293 9.293 9.048 0.245 RESID 15 (A): N 123.193 123.193 122.782 0.411 RESID 15 (A): HA 4.624 4.624 4.857 -0.233 RESID 15 (A): CA 52.546 52.546 51.228 1.318 RESID 15 (A): CB 22.693 22.693 22.234 0.459 RESID 15 (A): H 7.941 7.941 7.835 0.106 RESID 16 (T): N 114.723 114.723 111.716 3.007 RESID 16 (T): HA 5.738 5.738 5.624 0.114 RESID 16 (T): CA 60.046 60.046 60.196 -0.150 RESID 16 (T): CB 70.929 70.929 72.323 -1.394 RESID 16 (T): H 8.582 8.582 8.595 -0.013 RESID 17 (G): N 111.166 111.166 108.709 2.457 RESID 17 (G): CA 45.095 45.095 45.156 -0.061 RESID 17 (G): H 8.576 8.576 8.512 0.064 RESID 18 (C): N 121.493 121.493 119.906 1.587 RESID 18 (C): HA 4.930 4.930 4.882 0.048 RESID 18 (C): CA 53.999 53.999 57.918 -3.919 RESID 18 (C): CB 39.899 39.899 28.515 11.384 RESID 18 (C): H 8.622 8.622 8.509 0.113 RESID 19 (V): N 131.185 131.185 128.538 2.647 RESID 19 (V): HA 4.019 4.019 4.587 -0.568 RESID 19 (V): CA 59.537 59.537 59.532 0.005 RESID 19 (V): CB 33.825 33.825 34.729 -0.904 RESID 19 (V): H 9.414 9.414 9.012 0.402 RESID 20 (P): HA 4.012 4.012 4.556 -0.544 RESID 20 (P): CA 62.492 62.492 62.458 0.034 RESID 20 (P): CB 31.931 31.931 32.165 -0.234 RESID 21 (A): N 127.518 127.518 121.259 6.259 RESID 21 (A): HA 3.907 3.907 4.166 -0.259 RESID 21 (A): CA 53.558 53.558 51.805 1.753 RESID 21 (A): CB 17.717 17.717 18.728 -1.011 RESID 21 (A): H 8.147 8.147 8.022 0.125 RESID 22 (G): N 114.819 114.819 113.027 1.792 RESID 22 (G): CA 46.038 46.038 45.323 0.715 RESID 22 (G): H 7.292 7.292 8.176 -0.884 RESID 23 (G): N 111.300 111.300 108.381 2.919 RESID 23 (G): CA 44.366 44.366 44.412 -0.046 RESID 23 (G): H 8.204 8.204 7.625 0.579 RESID 24 (E): N 116.771 116.771 118.289 -1.518 RESID 24 (E): HA 5.594 5.594 4.889 0.705 RESID 24 (E): CA 53.749 53.749 55.819 -2.070 RESID 24 (E): CB 35.193 35.193 32.949 2.244 RESID 24 (E): H 8.131 8.131 8.309 -0.178 RESID 25 (L): N 121.029 121.029 122.418 -1.389 RESID 25 (L): HA 4.465 4.465 4.698 -0.233 RESID 25 (L): CA 54.586 54.586 54.080 0.506 RESID 25 (L): CB 49.054 49.054 46.914 2.140 RESID 25 (L): H 8.899 8.899 8.913 -0.014 RESID 26 (R): N 128.131 128.131 123.466 4.665 RESID 26 (R): HA 4.864 4.864 4.688 0.176 RESID 26 (R): CA 55.359 55.359 55.599 -0.240 RESID 26 (R): CB 29.623 29.623 30.810 -1.187 RESID 26 (R): H 8.604 8.604 8.463 0.141 RESID 27 (I): N 129.246 129.246 126.441 2.805 RESID 27 (I): HA 4.202 4.202 3.932 0.270 RESID 27 (I): CA 60.765 60.765 59.991 0.774 RESID 27 (I): CB 40.383 40.383 40.558 -0.175 RESID 27 (I): H 9.029 9.029 8.538 0.491 RESID 28 (F): N 127.383 127.383 125.760 1.623 RESID 28 (F): HA 3.968 3.968 4.864 -0.896 RESID 28 (F): CA 58.921 58.921 57.094 1.827 RESID 28 (F): CB 39.444 39.444 38.822 0.622 RESID 28 (F): H 8.885 8.885 8.264 0.621 RESID 29 (V): N 124.164 124.164 121.114 3.050 RESID 29 (V): HA 3.887 3.887 4.516 -0.629 RESID 29 (V): CA 61.099 61.099 60.959 0.140 RESID 29 (V): CB 30.194 30.194 33.925 -3.731 RESID 29 (V): H 8.396 8.396 8.153 0.243 RESID 30 (G): N 113.336 113.336 115.522 -2.186 RESID 30 (G): CA 46.252 46.252 44.922 1.330 RESID 30 (G): H 8.376 8.376 8.716 -0.340 RESID 31 (S): H 8.290 8.290 8.383 -0.093 RESID 32 (S): N 114.602 114.602 112.871 1.731 RESID 32 (S): HA 4.572 4.572 4.502 0.070 RESID 32 (S): CA 59.632 59.632 58.623 1.009 RESID 32 (S): CB 64.882 64.882 63.870 1.012 RESID 32 (S): H 8.344 8.344 7.843 0.501 RESID 33 (H): N 114.790 114.790 119.802 -5.012 RESID 33 (H): HA 4.881 4.881 4.909 -0.028 RESID 33 (H): CA 55.139 55.139 54.440 0.699 RESID 33 (H): CB 29.454 29.454 32.268 -2.814 RESID 33 (H): H 7.586 7.586 7.837 -0.251 RESID 34 (S): N 112.452 112.452 113.583 -1.131 RESID 34 (S): HA 4.651 4.651 5.193 -0.542 RESID 34 (S): CA 56.296 56.296 57.628 -1.332 RESID 34 (S): CB 66.406 66.406 66.262 0.144 RESID 34 (S): H 8.169 8.169 8.280 -0.111 RESID 35 (Y): N 116.118 116.118 119.542 -3.424 RESID 35 (Y): HA 5.047 5.047 4.843 0.204 RESID 35 (Y): CA 55.601 55.601 57.640 -2.039 RESID 35 (Y): CB 43.070 43.070 42.763 0.307 RESID 35 (Y): H 8.493 8.493 8.813 -0.320 RESID 36 (L): N 125.430 125.430 126.088 -0.658 RESID 36 (L): HA 4.565 4.565 4.714 -0.149 RESID 36 (L): CA 53.796 53.796 55.026 -1.230 RESID 36 (L): CB 41.810 41.810 43.227 -1.417 RESID 36 (L): H 8.476 8.476 8.908 -0.432 RESID 37 (I): N 129.763 129.763 126.845 2.918 RESID 37 (I): HA 4.607 4.607 4.430 0.177 RESID 37 (I): CA 57.337 57.337 58.951 -1.614 RESID 37 (I): CB 37.601 37.601 39.218 -1.617 RESID 37 (I): H 8.512 8.512 9.116 -0.604 RESID 38 (K): N 125.927 125.927 126.982 -1.055 RESID 38 (K): HA 4.958 4.958 4.979 -0.021 RESID 38 (K): CA 54.054 54.054 54.534 -0.480 RESID 38 (K): CB 34.807 34.807 35.162 -0.355 RESID 38 (K): H 8.849 8.849 8.899 -0.050 RESID 39 (A): N 124.260 124.260 126.473 -2.213 RESID 39 (A): HA 5.671 5.671 5.449 0.222 RESID 39 (A): CA 49.202 49.202 50.035 -0.833 RESID 39 (A): CB 23.170 23.170 21.587 1.583 RESID 39 (A): H 8.498 8.498 8.643 -0.145 RESID 40 (T): N 112.492 112.492 117.446 -4.954 RESID 40 (T): HA 4.651 4.651 4.459 0.192 RESID 40 (T): CA 60.482 60.482 60.922 -0.440 RESID 40 (T): CB 71.335 71.335 70.362 0.973 RESID 40 (T): H 8.996 8.996 8.266 0.730 RESID 41 (S): H 8.288 8.288 8.704 -0.416 RESID 42 (S): N 113.261 113.261 115.074 -1.813 RESID 42 (S): HA 4.636 4.636 4.484 0.152 RESID 42 (S): CA 57.101 57.101 58.536 -1.435 RESID 42 (S): CB 62.842 62.842 63.598 -0.756 RESID 42 (S): H 7.629 7.629 7.785 -0.156 RESID 43 (C): N 111.527 111.527 116.704 -5.177 RESID 43 (C): HA 4.311 4.311 4.191 0.120 RESID 43 (C): CA 54.093 54.093 59.474 -5.380 RESID 43 (C): CB 32.030 32.030 25.429 6.601 RESID 43 (C): H 8.008 8.008 8.156 -0.148 RESID 44 (G): N 107.262 107.262 106.365 0.897 RESID 44 (G): CA 45.585 45.585 44.685 0.900 RESID 44 (G): H 8.222 8.222 8.114 0.108 RESID 45 (L): N 127.185 127.185 124.074 3.111 RESID 45 (L): HA 5.586 5.586 5.581 0.005 RESID 45 (L): CA 53.741 53.741 54.111 -0.370 RESID 45 (L): CB 44.311 44.311 43.748 0.563 RESID 45 (L): H 8.684 8.684 8.314 0.370 RESID 46 (S): N 114.241 114.241 116.102 -1.861 RESID 46 (S): HA 4.595 4.595 4.578 0.017 RESID 46 (S): CA 57.466 57.466 57.770 -0.304 RESID 46 (S): CB 65.844 65.844 65.423 0.421 RESID 46 (S): H 8.856 8.856 8.101 0.755 RESID 47 (L): N 120.302 120.302 124.061 -3.759 RESID 47 (L): HA 4.756 4.756 4.684 0.072 RESID 47 (L): CA 53.725 53.725 54.988 -1.263 RESID 47 (L): CB 43.078 43.078 43.714 -0.636 RESID 47 (L): H 8.482 8.482 8.644 -0.162 RESID 48 (T): N 119.533 119.533 117.256 2.277 RESID 48 (T): HA 4.211 4.211 4.451 -0.240 RESID 48 (T): CA 63.095 63.095 61.264 1.831 RESID 48 (T): CB 69.170 69.170 68.827 0.343 RESID 48 (T): H 8.472 8.472 8.630 -0.158 RESID 49 (N): N 120.348 120.348 121.322 -0.974 RESID 49 (N): HA 4.511 4.511 4.446 0.065 RESID 49 (N): CA 53.577 53.577 54.398 -0.821 RESID 49 (N): CB 37.381 37.381 38.444 -1.063 RESID 49 (N): H 8.967 8.967 8.640 0.327 RESID 50 (Q): N 114.907 114.907 117.491 -2.584 RESID 50 (Q): HA 4.672 4.672 4.410 0.262 RESID 50 (Q): CA 54.515 54.515 55.046 -0.531 RESID 50 (Q): CB 34.947 34.947 31.175 3.772 RESID 50 (Q): H 7.207 7.207 7.953 -0.746 RESID 51 (V): N 112.350 112.350 116.684 -4.334 RESID 51 (V): HA 4.430 4.430 4.498 -0.068 RESID 51 (V): CA 59.441 59.441 59.209 0.233 RESID 51 (V): CB 34.108 34.108 33.777 0.331 RESID 51 (V): H 7.575 7.575 8.058 -0.483 RESID 52 (F): N 119.853 119.853 122.347 -2.494 RESID 52 (F): HA 4.422 4.422 4.592 -0.170 RESID 52 (F): CA 60.310 60.310 56.727 3.583 RESID 52 (F): CB 40.650 40.650 39.899 0.751 RESID 52 (F): H 8.221 8.221 8.137 0.084 RESID 53 (I): N 116.505 116.505 114.497 2.008 RESID 53 (I): HA 4.688 4.688 4.384 0.304 RESID 53 (I): CA 59.582 59.582 60.230 -0.648 RESID 53 (I): CB 41.131 41.131 41.309 -0.178 RESID 53 (I): H 8.436 8.436 8.333 0.103 RESID 54 (N): N 113.329 113.329 118.168 -4.839 RESID 54 (N): HA 4.351 4.351 4.486 -0.135 RESID 54 (N): CA 54.129 54.129 54.085 0.044 RESID 54 (N): CB 37.453 37.453 37.674 -0.221 RESID 54 (N): H 8.889 8.889 9.054 -0.165 RESID 55 (G): N 107.928 107.928 100.605 7.323 RESID 55 (G): CA 46.132 46.132 45.804 0.328 RESID 55 (G): H 8.911 8.911 8.572 0.339 RESID 56 (E): N 119.227 119.227 119.914 -0.687 RESID 56 (E): HA 4.590 4.590 4.991 -0.401 RESID 56 (E): CA 55.616 55.616 55.415 0.201 RESID 56 (E): CB 30.193 30.193 32.875 -2.682 RESID 56 (E): H 7.646 7.646 8.254 -0.608 RESID 57 (S): N 109.621 109.621 117.222 -7.601 RESID 57 (S): HA 2.577 2.577 4.566 -1.989 RESID 57 (S): CA 57.073 57.073 57.021 0.052 RESID 57 (S): CB 64.367 64.367 65.314 -0.947 RESID 57 (S): H 7.939 7.939 8.751 -0.812 RESID 58 (V): N 115.887 115.887 120.144 -4.257 RESID 58 (V): HA 5.488 5.488 5.191 0.297 RESID 58 (V): CA 57.914 57.914 59.261 -1.347 RESID 58 (V): CB 34.794 34.794 35.304 -0.510 RESID 58 (V): H 7.721 7.721 8.185 -0.464 RESID 59 (Q): N 126.845 126.845 123.415 3.430 RESID 59 (Q): HA 4.669 4.669 4.590 0.079 RESID 59 (Q): CA 53.560 53.560 54.184 -0.624 RESID 59 (Q): CB 33.889 33.889 33.292 0.597 RESID 59 (Q): H 9.107 9.107 8.886 0.221 RESID 60 (S): N 119.479 119.479 117.032 2.447 RESID 60 (S): HA 4.768 4.768 4.900 -0.132 RESID 60 (S): CA 58.438 58.438 57.143 1.295 RESID 60 (S): CB 63.484 63.484 63.391 0.093 RESID 60 (S): H 8.959 8.959 8.566 0.393 RESID 61 (G): N 113.757 113.757 112.857 0.900 RESID 61 (G): CA 44.893 44.893 45.335 -0.442 RESID 61 (G): H 8.287 8.287 8.389 -0.102 RESID 62 (G): N 108.329 108.329 107.148 1.181 RESID 62 (G): CA 43.932 43.932 44.292 -0.360 RESID 62 (G): H 7.868 7.868 7.363 0.505 RESID 63 (R): N 122.424 122.424 120.943 1.481 RESID 63 (R): HA 5.229 5.229 4.493 0.736 RESID 63 (R): CA 54.037 54.037 55.790 -1.753 RESID 63 (R): CB 31.849 31.849 30.665 1.184 RESID 63 (R): H 8.730 8.730 8.275 0.455 N HA C CA CB H RESID 3 (V): 6.595 -0.050 ----- 2.546 -2.447 0.131 RESID 4 (A): 6.087 -0.088 ----- -0.241 -0.051 0.601 RESID 5 (N): -0.330 0.162 ----- -1.066 -3.129 0.147 RESID 6 (I): 0.766 0.067 ----- -2.114 -3.378 0.518 RESID 7 (L): 2.484 0.303 ----- -1.032 -0.357 -0.159 RESID 8 (N): -4.292 -0.134 ----- -1.185 0.395 0.007 RESID 9 (I): 2.092 -0.025 ----- -0.488 0.650 0.155 RESID 10 (N): 1.516 0.143 ----- 0.151 0.148 -0.807 RESID 11 (E): -2.922 -0.327 ----- 0.567 -0.959 0.051 RESID 12 (A): 0.581 -0.111 ----- -0.320 -1.008 -0.869 RESID 13 (V): -5.086 0.093 ----- -0.909 -0.083 -0.281 RESID 14 (I): -1.596 0.093 ----- 0.505 0.969 0.245 RESID 15 (A): 0.411 -0.233 ----- 1.318 0.459 0.106 RESID 16 (T): 3.007 0.114 ----- -0.150 -1.394 -0.013 RESID 17 (G): 2.457 ----- ----- -0.061 ----- 0.064 RESID 18 (C): 1.587 0.048 ----- -3.919 11.384 0.113 RESID 19 (V): 2.647 -0.568 ----- 0.005 -0.904 0.402 RESID 20 (P): ----- -0.544 ----- 0.034 -0.234 ----- RESID 21 (A): 6.259 -0.259 ----- 1.753 -1.011 0.125 RESID 22 (G): 1.792 ----- ----- 0.715 ----- -0.884 RESID 23 (G): 2.919 ----- ----- -0.046 ----- 0.579 RESID 24 (E): -1.518 0.705 ----- -2.070 2.244 -0.178 RESID 25 (L): -1.389 -0.233 ----- 0.506 2.140 -0.014 RESID 26 (R): 4.665 0.176 ----- -0.240 -1.187 0.141 RESID 27 (I): 2.805 0.270 ----- 0.774 -0.175 0.491 RESID 28 (F): 1.623 -0.896 ----- 1.827 0.622 0.621 RESID 29 (V): 3.050 -0.629 ----- 0.140 -3.731 0.243 RESID 30 (G): -2.186 ----- ----- 1.330 ----- -0.340 RESID 31 (S): ----- ----- ----- ----- ----- -0.093 RESID 32 (S): 1.731 0.070 ----- 1.009 1.012 0.501 RESID 33 (H): -5.012 -0.028 ----- 0.699 -2.814 -0.251 RESID 34 (S): -1.131 -0.542 ----- -1.332 0.144 -0.111 RESID 35 (Y): -3.424 0.204 ----- -2.039 0.307 -0.320 RESID 36 (L): -0.658 -0.149 ----- -1.230 -1.417 -0.432 RESID 37 (I): 2.918 0.177 ----- -1.614 -1.617 -0.604 RESID 38 (K): -1.055 -0.021 ----- -0.480 -0.355 -0.050 RESID 39 (A): -2.213 0.222 ----- -0.833 1.583 -0.145 RESID 40 (T): -4.954 0.192 ----- -0.440 0.973 0.730 RESID 41 (S): ----- ----- ----- ----- ----- -0.416 RESID 42 (S): -1.813 0.152 ----- -1.435 -0.756 -0.156 RESID 43 (C): -5.177 0.120 ----- -5.380 6.601 -0.148 RESID 44 (G): 0.897 ----- ----- 0.900 ----- 0.108 RESID 45 (L): 3.111 0.005 ----- -0.370 0.563 0.370 RESID 46 (S): -1.861 0.017 ----- -0.304 0.421 0.755 RESID 47 (L): -3.759 0.072 ----- -1.263 -0.636 -0.162 RESID 48 (T): 2.277 -0.240 ----- 1.831 0.343 -0.158 RESID 49 (N): -0.974 0.065 ----- -0.821 -1.063 0.327 RESID 50 (Q): -2.584 0.262 ----- -0.531 3.772 -0.746 RESID 51 (V): -4.334 -0.068 ----- 0.233 0.331 -0.483 RESID 52 (F): -2.494 -0.170 ----- 3.583 0.751 0.084 RESID 53 (I): 2.008 0.304 ----- -0.648 -0.178 0.103 RESID 54 (N): -4.839 -0.135 ----- 0.044 -0.221 -0.165 RESID 55 (G): 7.323 ----- ----- 0.328 ----- 0.339 RESID 56 (E): -0.687 -0.401 ----- 0.201 -2.682 -0.608 RESID 57 (S): -7.601 -1.989 ----- 0.052 -0.947 -0.812 RESID 58 (V): -4.257 0.297 ----- -1.347 -0.510 -0.464 RESID 59 (Q): 3.430 0.079 ----- -0.624 0.597 0.221 RESID 60 (S): 2.447 -0.132 ----- 1.295 0.093 0.393 RESID 61 (G): 0.900 ----- ----- -0.442 ----- -0.102 RESID 62 (G): 1.181 ----- ----- -0.360 ----- 0.505 RESID 63 (R): 1.481 0.736 ----- -1.753 1.184 0.455 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 59 Average Difference: -0.115 +/- 3.309 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 68 Average Difference: 0.025 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.547 ppm Count: 60 Average Difference: 0.329 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 2.568 ppm Count: 52 Average Difference: -0.240 +/- 2.582 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 61 Average Difference: 0.004 +/- 0.407 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.901 1.836 RESID 2 (C): HA 5.082 5.082 5.306 -0.224 RESID 2 (C): CA 53.264 53.264 58.298 -5.034 RESID 2 (C): CB 39.218 39.218 32.483 6.735 RESID 2 (C): H 9.003 9.003 8.637 0.366 RESID 3 (V): N 126.716 126.716 119.523 7.193 RESID 3 (V): HA 4.177 4.177 4.534 -0.357 RESID 3 (V): CA 64.132 64.132 60.685 3.447 RESID 3 (V): CB 31.608 31.608 34.577 -2.969 RESID 3 (V): H 8.647 8.647 8.423 0.224 RESID 4 (A): N 134.327 134.327 130.172 4.155 RESID 4 (A): HA 4.773 4.773 4.827 -0.054 RESID 4 (A): CA 49.964 49.964 50.348 -0.384 RESID 4 (A): CB 22.047 22.047 22.040 0.008 RESID 4 (A): H 9.282 9.282 9.102 0.180 RESID 5 (N): N 119.560 119.560 120.103 -0.543 RESID 5 (N): HA 5.516 5.516 5.377 0.139 RESID 5 (N): CA 50.853 50.853 51.816 -0.963 RESID 5 (N): CB 40.194 40.194 43.300 -3.106 RESID 5 (N): H 8.760 8.760 8.755 0.005 RESID 6 (I): N 123.118 123.118 122.894 0.224 RESID 6 (I): HA 4.961 4.961 4.939 0.022 RESID 6 (I): CA 57.398 57.398 59.572 -2.174 RESID 6 (I): CB 35.561 35.561 38.638 -3.077 RESID 6 (I): H 9.093 9.093 8.616 0.477 RESID 7 (L): N 128.607 128.607 127.534 1.073 RESID 7 (L): HA 5.399 5.399 5.074 0.325 RESID 7 (L): CA 52.382 52.382 53.442 -1.060 RESID 7 (L): CB 44.218 44.218 44.053 0.165 RESID 7 (L): H 8.896 8.896 9.157 -0.261 RESID 8 (N): N 114.552 114.552 119.274 -4.722 RESID 8 (N): HA 4.847 4.847 4.878 -0.031 RESID 8 (N): CA 50.359 50.359 51.689 -1.330 RESID 8 (N): CB 39.476 39.476 39.150 0.326 RESID 8 (N): H 8.341 8.341 8.415 -0.074 RESID 9 (I): N 120.261 120.261 119.187 1.074 RESID 9 (I): HA 4.013 4.013 4.090 -0.077 RESID 9 (I): CA 63.509 63.509 63.042 0.467 RESID 9 (I): CB 38.538 38.538 38.212 0.326 RESID 9 (I): H 8.713 8.713 8.476 0.237 RESID 10 (N): N 117.798 117.798 116.906 0.892 RESID 10 (N): HA 4.897 4.897 4.805 0.092 RESID 10 (N): CA 52.939 52.939 53.229 -0.290 RESID 10 (N): CB 38.741 38.741 39.121 -0.380 RESID 10 (N): H 7.242 7.242 8.095 -0.853 RESID 11 (E): N 112.166 112.166 114.526 -2.360 RESID 11 (E): HA 3.548 3.548 3.878 -0.330 RESID 11 (E): CA 58.111 58.111 57.513 0.598 RESID 11 (E): CB 25.932 25.932 26.800 -0.869 RESID 11 (E): H 8.242 8.242 8.165 0.077 RESID 12 (A): N 121.641 121.641 121.194 0.447 RESID 12 (A): HA 4.502 4.502 4.598 -0.096 RESID 12 (A): CA 50.413 50.413 50.710 -0.297 RESID 12 (A): CB 19.623 19.623 20.615 -0.992 RESID 12 (A): H 7.798 7.798 8.656 -0.858 RESID 13 (V): N 121.315 121.315 126.470 -5.155 RESID 13 (V): HA 4.076 4.076 3.941 0.135 RESID 13 (V): CA 63.484 63.484 64.068 -0.584 RESID 13 (V): CB 31.277 31.277 30.934 0.343 RESID 13 (V): H 8.512 8.512 8.835 -0.323 RESID 14 (I): N 121.921 121.921 124.035 -2.114 RESID 14 (I): HA 4.635 4.635 4.565 0.070 RESID 14 (I): CA 61.188 61.188 60.993 0.195 RESID 14 (I): CB 39.644 39.644 38.625 1.019 RESID 14 (I): H 9.293 9.293 9.144 0.149 RESID 15 (A): N 123.193 123.193 122.971 0.222 RESID 15 (A): HA 4.624 4.624 4.923 -0.299 RESID 15 (A): CA 52.546 52.546 51.228 1.318 RESID 15 (A): CB 22.693 22.693 22.181 0.512 RESID 15 (A): H 7.941 7.941 7.868 0.073 RESID 16 (T): N 114.723 114.723 111.499 3.224 RESID 16 (T): HA 5.738 5.738 5.477 0.261 RESID 16 (T): CA 60.046 60.046 60.506 -0.460 RESID 16 (T): CB 70.929 70.929 72.331 -1.401 RESID 16 (T): H 8.582 8.582 8.545 0.037 RESID 17 (G): N 111.166 111.166 108.976 2.190 RESID 17 (G): CA 45.095 45.095 45.072 0.023 RESID 17 (G): H 8.576 8.576 8.292 0.284 RESID 18 (C): N 121.493 121.493 120.206 1.287 RESID 18 (C): HA 4.930 4.930 4.946 -0.016 RESID 18 (C): CA 53.999 53.999 58.249 -4.250 RESID 18 (C): CB 39.899 39.899 28.711 11.188 RESID 18 (C): H 8.622 8.622 8.509 0.113 RESID 19 (V): N 131.185 131.185 126.702 4.483 RESID 19 (V): HA 4.019 4.019 4.551 -0.532 RESID 19 (V): CA 59.537 59.537 58.784 0.753 RESID 19 (V): CB 33.825 33.825 34.018 -0.193 RESID 19 (V): H 9.414 9.414 8.961 0.453 RESID 20 (P): HA 4.012 4.012 4.527 -0.515 RESID 20 (P): CA 62.492 62.492 61.877 0.615 RESID 20 (P): CB 31.931 31.931 32.261 -0.330 RESID 21 (A): N 127.518 127.518 124.323 3.195 RESID 21 (A): HA 3.907 3.907 3.874 0.033 RESID 21 (A): CA 53.558 53.558 53.155 0.403 RESID 21 (A): CB 17.717 17.717 18.933 -1.216 RESID 21 (A): H 8.147 8.147 8.263 -0.116 RESID 22 (G): N 114.819 114.819 111.438 3.381 RESID 22 (G): CA 46.038 46.038 45.646 0.392 RESID 22 (G): H 7.292 7.292 8.391 -1.099 RESID 23 (G): N 111.300 111.300 107.579 3.721 RESID 23 (G): CA 44.366 44.366 43.858 0.509 RESID 23 (G): H 8.204 8.204 8.018 0.186 RESID 24 (E): N 116.771 116.771 118.359 -1.588 RESID 24 (E): HA 5.594 5.594 5.017 0.577 RESID 24 (E): CA 53.749 53.749 55.288 -1.540 RESID 24 (E): CB 35.193 35.193 32.915 2.278 RESID 24 (E): H 8.131 8.131 8.173 -0.042 RESID 25 (L): N 121.029 121.029 122.547 -1.518 RESID 25 (L): HA 4.465 4.465 4.716 -0.251 RESID 25 (L): CA 54.586 54.586 54.103 0.482 RESID 25 (L): CB 49.054 49.054 46.950 2.104 RESID 25 (L): H 8.899 8.899 8.961 -0.062 RESID 26 (R): N 128.131 128.131 123.501 4.630 RESID 26 (R): HA 4.864 4.864 4.730 0.134 RESID 26 (R): CA 55.359 55.359 55.690 -0.330 RESID 26 (R): CB 29.623 29.623 30.911 -1.288 RESID 26 (R): H 8.604 8.604 8.502 0.102 RESID 27 (I): N 129.246 129.246 126.575 2.671 RESID 27 (I): HA 4.202 4.202 3.909 0.293 RESID 27 (I): CA 60.765 60.765 60.027 0.738 RESID 27 (I): CB 40.383 40.383 40.528 -0.145 RESID 27 (I): H 9.029 9.029 8.628 0.401 RESID 28 (F): N 127.383 127.383 125.766 1.617 RESID 28 (F): HA 3.968 3.968 4.894 -0.926 RESID 28 (F): CA 58.921 58.921 56.088 2.833 RESID 28 (F): CB 39.444 39.444 38.592 0.852 RESID 28 (F): H 8.885 8.885 8.126 0.759 RESID 29 (V): N 124.164 124.164 121.085 3.079 RESID 29 (V): HA 3.887 3.887 4.516 -0.629 RESID 29 (V): CA 61.099 61.099 61.003 0.096 RESID 29 (V): CB 30.194 30.194 33.993 -3.800 RESID 29 (V): H 8.396 8.396 8.177 0.219 RESID 30 (G): N 113.336 113.336 115.630 -2.294 RESID 30 (G): CA 46.252 46.252 45.000 1.252 RESID 30 (G): H 8.376 8.376 8.862 -0.486 RESID 31 (S): H 8.290 8.290 8.596 -0.306 RESID 32 (S): N 114.602 114.602 111.747 2.855 RESID 32 (S): HA 4.572 4.572 4.421 0.151 RESID 32 (S): CA 59.632 59.632 58.597 1.034 RESID 32 (S): CB 64.882 64.882 64.145 0.737 RESID 32 (S): H 8.344 8.344 7.964 0.380 RESID 33 (H): N 114.790 114.790 121.868 -7.078 RESID 33 (H): HA 4.881 4.881 4.833 0.048 RESID 33 (H): CA 55.139 55.139 55.242 -0.103 RESID 33 (H): CB 29.454 29.454 32.197 -2.743 RESID 33 (H): H 7.586 7.586 7.961 -0.375 RESID 34 (S): N 112.452 112.452 113.002 -0.550 RESID 34 (S): HA 4.651 4.651 5.237 -0.587 RESID 34 (S): CA 56.296 56.296 57.764 -1.468 RESID 34 (S): CB 66.406 66.406 66.202 0.204 RESID 34 (S): H 8.169 8.169 8.334 -0.165 RESID 35 (Y): N 116.118 116.118 120.167 -4.049 RESID 35 (Y): HA 5.047 5.047 4.937 0.110 RESID 35 (Y): CA 55.601 55.601 57.595 -1.994 RESID 35 (Y): CB 43.070 43.070 42.790 0.280 RESID 35 (Y): H 8.493 8.493 8.797 -0.304 RESID 36 (L): N 125.430 125.430 125.838 -0.408 RESID 36 (L): HA 4.565 4.565 4.703 -0.138 RESID 36 (L): CA 53.796 53.796 55.010 -1.214 RESID 36 (L): CB 41.810 41.810 43.344 -1.534 RESID 36 (L): H 8.476 8.476 8.947 -0.471 RESID 37 (I): N 129.763 129.763 126.659 3.104 RESID 37 (I): HA 4.607 4.607 4.607 -0.000 RESID 37 (I): CA 57.337 57.337 58.838 -1.501 RESID 37 (I): CB 37.601 37.601 38.792 -1.191 RESID 37 (I): H 8.512 8.512 9.132 -0.620 RESID 38 (K): N 125.927 125.927 128.085 -2.158 RESID 38 (K): HA 4.958 4.958 4.897 0.061 RESID 38 (K): CA 54.054 54.054 54.599 -0.544 RESID 38 (K): CB 34.807 34.807 35.253 -0.446 RESID 38 (K): H 8.849 8.849 8.935 -0.086 RESID 39 (A): N 124.260 124.260 130.994 -6.734 RESID 39 (A): HA 5.671 5.671 5.359 0.312 RESID 39 (A): CA 49.202 49.202 50.040 -0.838 RESID 39 (A): CB 23.170 23.170 20.836 2.334 RESID 39 (A): H 8.498 8.498 8.615 -0.117 RESID 40 (T): N 112.492 112.492 114.973 -2.481 RESID 40 (T): HA 4.651 4.651 4.516 0.135 RESID 40 (T): CA 60.482 60.482 60.905 -0.423 RESID 40 (T): CB 71.335 71.335 70.044 1.290 RESID 40 (T): H 8.996 8.996 8.283 0.713 RESID 41 (S): H 8.288 8.288 8.691 -0.403 RESID 42 (S): N 113.261 113.261 114.724 -1.463 RESID 42 (S): HA 4.636 4.636 4.610 0.026 RESID 42 (S): CA 57.101 57.101 57.900 -0.799 RESID 42 (S): CB 62.842 62.842 63.528 -0.686 RESID 42 (S): H 7.629 7.629 7.780 -0.151 RESID 43 (C): N 111.527 111.527 118.443 -6.916 RESID 43 (C): HA 4.311 4.311 4.092 0.219 RESID 43 (C): CA 54.093 54.093 59.811 -5.718 RESID 43 (C): CB 32.030 32.030 25.428 6.602 RESID 43 (C): H 8.008 8.008 7.856 0.152 RESID 44 (G): N 107.262 107.262 107.038 0.224 RESID 44 (G): CA 45.585 45.585 44.719 0.866 RESID 44 (G): H 8.222 8.222 7.678 0.544 RESID 45 (L): N 127.185 127.185 125.055 2.130 RESID 45 (L): HA 5.586 5.586 5.215 0.371 RESID 45 (L): CA 53.741 53.741 54.468 -0.727 RESID 45 (L): CB 44.311 44.311 43.197 1.114 RESID 45 (L): H 8.684 8.684 8.434 0.250 RESID 46 (S): N 114.241 114.241 116.066 -1.825 RESID 46 (S): HA 4.595 4.595 4.499 0.096 RESID 46 (S): CA 57.466 57.466 57.983 -0.517 RESID 46 (S): CB 65.844 65.844 65.064 0.780 RESID 46 (S): H 8.856 8.856 8.158 0.698 RESID 47 (L): N 120.302 120.302 123.857 -3.555 RESID 47 (L): HA 4.756 4.756 4.874 -0.118 RESID 47 (L): CA 53.725 53.725 55.779 -2.054 RESID 47 (L): CB 43.078 43.078 42.942 0.136 RESID 47 (L): H 8.482 8.482 8.680 -0.198 RESID 48 (T): N 119.533 119.533 117.905 1.628 RESID 48 (T): HA 4.211 4.211 4.496 -0.285 RESID 48 (T): CA 63.095 63.095 61.663 1.432 RESID 48 (T): CB 69.170 69.170 68.653 0.518 RESID 48 (T): H 8.472 8.472 8.642 -0.170 RESID 49 (N): N 120.348 120.348 120.550 -0.202 RESID 49 (N): HA 4.511 4.511 4.298 0.213 RESID 49 (N): CA 53.577 53.577 54.741 -1.164 RESID 49 (N): CB 37.381 37.381 38.243 -0.862 RESID 49 (N): H 8.967 8.967 8.894 0.073 RESID 50 (Q): N 114.907 114.907 116.604 -1.697 RESID 50 (Q): HA 4.672 4.672 4.487 0.185 RESID 50 (Q): CA 54.515 54.515 54.830 -0.315 RESID 50 (Q): CB 34.947 34.947 32.715 2.232 RESID 50 (Q): H 7.207 7.207 8.055 -0.848 RESID 51 (V): N 112.350 112.350 118.075 -5.725 RESID 51 (V): HA 4.430 4.430 4.590 -0.160 RESID 51 (V): CA 59.441 59.441 59.542 -0.101 RESID 51 (V): CB 34.108 34.108 33.538 0.570 RESID 51 (V): H 7.575 7.575 8.352 -0.777 RESID 52 (F): N 119.853 119.853 121.415 -1.562 RESID 52 (F): HA 4.422 4.422 4.449 -0.027 RESID 52 (F): CA 60.310 60.310 57.113 3.197 RESID 52 (F): CB 40.650 40.650 39.877 0.773 RESID 52 (F): H 8.221 8.221 8.035 0.186 RESID 53 (I): N 116.505 116.505 114.053 2.452 RESID 53 (I): HA 4.688 4.688 4.357 0.331 RESID 53 (I): CA 59.582 59.582 60.275 -0.693 RESID 53 (I): CB 41.131 41.131 41.505 -0.374 RESID 53 (I): H 8.436 8.436 8.341 0.095 RESID 54 (N): N 113.329 113.329 118.215 -4.886 RESID 54 (N): HA 4.351 4.351 4.476 -0.125 RESID 54 (N): CA 54.129 54.129 54.303 -0.174 RESID 54 (N): CB 37.453 37.453 37.006 0.447 RESID 54 (N): H 8.889 8.889 9.110 -0.221 RESID 55 (G): N 107.928 107.928 100.129 7.799 RESID 55 (G): CA 46.132 46.132 45.611 0.521 RESID 55 (G): H 8.911 8.911 8.529 0.382 RESID 56 (E): N 119.227 119.227 120.739 -1.512 RESID 56 (E): HA 4.590 4.590 4.787 -0.197 RESID 56 (E): CA 55.616 55.616 56.683 -1.067 RESID 56 (E): CB 30.193 30.193 31.253 -1.060 RESID 56 (E): H 7.646 7.646 8.289 -0.643 RESID 57 (S): N 109.621 109.621 118.555 -8.934 RESID 57 (S): HA 2.577 2.577 4.481 -1.904 RESID 57 (S): CA 57.073 57.073 56.726 0.347 RESID 57 (S): CB 64.367 64.367 65.862 -1.496 RESID 57 (S): H 7.939 7.939 8.735 -0.796 RESID 58 (V): N 115.887 115.887 119.515 -3.628 RESID 58 (V): HA 5.488 5.488 5.078 0.410 RESID 58 (V): CA 57.914 57.914 60.026 -2.112 RESID 58 (V): CB 34.794 34.794 32.729 2.065 RESID 58 (V): H 7.721 7.721 8.262 -0.541 RESID 59 (Q): N 126.845 126.845 125.489 1.356 RESID 59 (Q): HA 4.669 4.669 4.687 -0.018 RESID 59 (Q): CA 53.560 53.560 53.472 0.088 RESID 59 (Q): CB 33.889 33.889 32.674 1.215 RESID 59 (Q): H 9.107 9.107 8.871 0.236 RESID 60 (S): N 119.479 119.479 119.969 -0.490 RESID 60 (S): HA 4.768 4.768 4.858 -0.090 RESID 60 (S): CA 58.438 58.438 57.191 1.247 RESID 60 (S): CB 63.484 63.484 63.299 0.185 RESID 60 (S): H 8.959 8.959 8.771 0.188 RESID 61 (G): N 113.757 113.757 112.873 0.884 RESID 61 (G): CA 44.893 44.893 45.931 -1.038 RESID 61 (G): H 8.287 8.287 8.466 -0.179 RESID 62 (G): N 108.329 108.329 107.697 0.632 RESID 62 (G): CA 43.932 43.932 44.456 -0.524 RESID 62 (G): H 7.868 7.868 7.476 0.392 RESID 63 (R): N 122.424 122.424 121.379 1.045 RESID 63 (R): HA 5.229 5.229 4.889 0.340 RESID 63 (R): CA 54.037 54.037 54.791 -0.754 RESID 63 (R): CB 31.849 31.849 31.328 0.521 RESID 63 (R): H 8.730 8.730 8.090 0.640 N HA C CA CB H RESID 3 (V): 7.193 -0.357 ----- 3.447 -2.969 0.224 RESID 4 (A): 4.155 -0.054 ----- -0.384 0.008 0.180 RESID 5 (N): -0.543 0.139 ----- -0.963 -3.106 0.005 RESID 6 (I): 0.224 0.022 ----- -2.174 -3.077 0.477 RESID 7 (L): 1.073 0.325 ----- -1.060 0.165 -0.261 RESID 8 (N): -4.722 -0.031 ----- -1.330 0.326 -0.074 RESID 9 (I): 1.074 -0.077 ----- 0.467 0.326 0.237 RESID 10 (N): 0.892 0.092 ----- -0.290 -0.380 -0.853 RESID 11 (E): -2.360 -0.330 ----- 0.598 -0.869 0.077 RESID 12 (A): 0.447 -0.096 ----- -0.297 -0.992 -0.858 RESID 13 (V): -5.155 0.135 ----- -0.584 0.343 -0.323 RESID 14 (I): -2.114 0.070 ----- 0.195 1.019 0.149 RESID 15 (A): 0.222 -0.299 ----- 1.318 0.512 0.073 RESID 16 (T): 3.224 0.261 ----- -0.460 -1.401 0.037 RESID 17 (G): 2.190 ----- ----- 0.023 ----- 0.284 RESID 18 (C): 1.287 -0.016 ----- -4.250 11.188 0.113 RESID 19 (V): 4.483 -0.532 ----- 0.753 -0.193 0.453 RESID 20 (P): ----- -0.515 ----- 0.615 -0.330 ----- RESID 21 (A): 3.195 0.033 ----- 0.403 -1.216 -0.116 RESID 22 (G): 3.381 ----- ----- 0.392 ----- -1.099 RESID 23 (G): 3.721 ----- ----- 0.509 ----- 0.186 RESID 24 (E): -1.588 0.577 ----- -1.540 2.278 -0.042 RESID 25 (L): -1.518 -0.251 ----- 0.482 2.104 -0.062 RESID 26 (R): 4.630 0.134 ----- -0.330 -1.288 0.102 RESID 27 (I): 2.671 0.293 ----- 0.738 -0.145 0.401 RESID 28 (F): 1.617 -0.926 ----- 2.833 0.852 0.759 RESID 29 (V): 3.079 -0.629 ----- 0.096 -3.800 0.219 RESID 30 (G): -2.294 ----- ----- 1.252 ----- -0.486 RESID 31 (S): ----- ----- ----- ----- ----- -0.306 RESID 32 (S): 2.855 0.151 ----- 1.034 0.737 0.380 RESID 33 (H): -7.078 0.048 ----- -0.103 -2.743 -0.375 RESID 34 (S): -0.550 -0.587 ----- -1.468 0.204 -0.165 RESID 35 (Y): -4.049 0.110 ----- -1.994 0.280 -0.304 RESID 36 (L): -0.408 -0.138 ----- -1.214 -1.534 -0.471 RESID 37 (I): 3.104 -0.000 ----- -1.501 -1.191 -0.620 RESID 38 (K): -2.158 0.061 ----- -0.544 -0.446 -0.086 RESID 39 (A): -6.734 0.312 ----- -0.838 2.334 -0.117 RESID 40 (T): -2.481 0.135 ----- -0.423 1.290 0.713 RESID 41 (S): ----- ----- ----- ----- ----- -0.403 RESID 42 (S): -1.463 0.026 ----- -0.799 -0.686 -0.151 RESID 43 (C): -6.916 0.219 ----- -5.718 6.602 0.152 RESID 44 (G): 0.224 ----- ----- 0.866 ----- 0.544 RESID 45 (L): 2.130 0.371 ----- -0.727 1.114 0.250 RESID 46 (S): -1.825 0.096 ----- -0.517 0.780 0.698 RESID 47 (L): -3.555 -0.118 ----- -2.054 0.136 -0.198 RESID 48 (T): 1.628 -0.285 ----- 1.432 0.518 -0.170 RESID 49 (N): -0.202 0.213 ----- -1.164 -0.862 0.073 RESID 50 (Q): -1.697 0.185 ----- -0.315 2.232 -0.848 RESID 51 (V): -5.725 -0.160 ----- -0.101 0.570 -0.777 RESID 52 (F): -1.562 -0.027 ----- 3.197 0.773 0.186 RESID 53 (I): 2.452 0.331 ----- -0.693 -0.374 0.095 RESID 54 (N): -4.886 -0.125 ----- -0.174 0.447 -0.221 RESID 55 (G): 7.799 ----- ----- 0.521 ----- 0.382 RESID 56 (E): -1.512 -0.197 ----- -1.067 -1.060 -0.643 RESID 57 (S): -8.934 -1.904 ----- 0.347 -1.496 -0.796 RESID 58 (V): -3.628 0.410 ----- -2.112 2.065 -0.541 RESID 59 (Q): 1.356 -0.018 ----- 0.088 1.215 0.236 RESID 60 (S): -0.490 -0.090 ----- 1.247 0.185 0.188 RESID 61 (G): 0.884 ----- ----- -1.038 ----- -0.179 RESID 62 (G): 0.632 ----- ----- -0.524 ----- 0.392 RESID 63 (R): 1.045 0.340 ----- -0.754 0.521 0.640 DATA CS_STAT_INFO N RMS: 3.446 ppm Count: 59 Average Difference: 0.194 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 68 Average Difference: 0.022 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.614 ppm Count: 60 Average Difference: 0.361 +/- 1.587 ppm DATA CS_STAT_INFO CB RMS: 2.457 ppm Count: 52 Average Difference: -0.340 +/- 2.457 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 61 Average Difference: 0.037 +/- 0.429 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 117.637 2.100 RESID 2 (C): HA 5.082 5.082 4.969 0.113 RESID 2 (C): CA 53.264 53.264 58.430 -5.166 RESID 2 (C): CB 39.218 39.218 30.978 8.240 RESID 2 (C): H 9.003 9.003 8.987 0.016 RESID 3 (V): N 126.716 126.716 120.273 6.443 RESID 3 (V): HA 4.177 4.177 4.212 -0.035 RESID 3 (V): CA 64.132 64.132 61.593 2.539 RESID 3 (V): CB 31.608 31.608 33.906 -2.298 RESID 3 (V): H 8.647 8.647 8.521 0.126 RESID 4 (A): N 134.327 134.327 128.073 6.254 RESID 4 (A): HA 4.773 4.773 4.802 -0.029 RESID 4 (A): CA 49.964 49.964 50.349 -0.385 RESID 4 (A): CB 22.047 22.047 22.017 0.030 RESID 4 (A): H 9.282 9.282 8.639 0.643 RESID 5 (N): N 119.560 119.560 119.858 -0.298 RESID 5 (N): HA 5.516 5.516 5.271 0.245 RESID 5 (N): CA 50.853 50.853 51.785 -0.931 RESID 5 (N): CB 40.194 40.194 43.186 -2.992 RESID 5 (N): H 8.760 8.760 8.519 0.241 RESID 6 (I): N 123.118 123.118 121.758 1.360 RESID 6 (I): HA 4.961 4.961 4.879 0.082 RESID 6 (I): CA 57.398 57.398 59.450 -2.052 RESID 6 (I): CB 35.561 35.561 39.286 -3.725 RESID 6 (I): H 9.093 9.093 8.554 0.539 RESID 7 (L): N 128.607 128.607 125.563 3.044 RESID 7 (L): HA 5.399 5.399 5.040 0.359 RESID 7 (L): CA 52.382 52.382 53.433 -1.051 RESID 7 (L): CB 44.218 44.218 44.661 -0.444 RESID 7 (L): H 8.896 8.896 9.008 -0.112 RESID 8 (N): N 114.552 114.552 119.318 -4.766 RESID 8 (N): HA 4.847 4.847 4.853 -0.006 RESID 8 (N): CA 50.359 50.359 51.737 -1.379 RESID 8 (N): CB 39.476 39.476 39.152 0.324 RESID 8 (N): H 8.341 8.341 8.486 -0.145 RESID 9 (I): N 120.261 120.261 119.436 0.825 RESID 9 (I): HA 4.013 4.013 4.003 0.010 RESID 9 (I): CA 63.509 63.509 63.356 0.152 RESID 9 (I): CB 38.538 38.538 38.286 0.252 RESID 9 (I): H 8.713 8.713 8.468 0.245 RESID 10 (N): N 117.798 117.798 116.644 1.154 RESID 10 (N): HA 4.897 4.897 4.763 0.134 RESID 10 (N): CA 52.939 52.939 52.576 0.363 RESID 10 (N): CB 38.741 38.741 38.654 0.087 RESID 10 (N): H 7.242 7.242 8.038 -0.796 RESID 11 (E): N 112.166 112.166 114.951 -2.785 RESID 11 (E): HA 3.548 3.548 3.866 -0.318 RESID 11 (E): CA 58.111 58.111 57.604 0.507 RESID 11 (E): CB 25.932 25.932 26.868 -0.936 RESID 11 (E): H 8.242 8.242 8.214 0.028 RESID 12 (A): N 121.641 121.641 121.244 0.397 RESID 12 (A): HA 4.502 4.502 4.581 -0.079 RESID 12 (A): CA 50.413 50.413 50.729 -0.316 RESID 12 (A): CB 19.623 19.623 20.414 -0.791 RESID 12 (A): H 7.798 7.798 8.767 -0.969 RESID 13 (V): N 121.315 121.315 126.551 -5.236 RESID 13 (V): HA 4.076 4.076 3.998 0.078 RESID 13 (V): CA 63.484 63.484 64.707 -1.223 RESID 13 (V): CB 31.277 31.277 30.578 0.699 RESID 13 (V): H 8.512 8.512 8.808 -0.296 RESID 14 (I): N 121.921 121.921 123.004 -1.083 RESID 14 (I): HA 4.635 4.635 4.525 0.110 RESID 14 (I): CA 61.188 61.188 60.794 0.394 RESID 14 (I): CB 39.644 39.644 38.756 0.888 RESID 14 (I): H 9.293 9.293 9.042 0.251 RESID 15 (A): N 123.193 123.193 122.559 0.634 RESID 15 (A): HA 4.624 4.624 4.904 -0.280 RESID 15 (A): CA 52.546 52.546 51.241 1.305 RESID 15 (A): CB 22.693 22.693 22.118 0.575 RESID 15 (A): H 7.941 7.941 7.817 0.124 RESID 16 (T): N 114.723 114.723 111.522 3.201 RESID 16 (T): HA 5.738 5.738 5.401 0.337 RESID 16 (T): CA 60.046 60.046 60.034 0.012 RESID 16 (T): CB 70.929 70.929 71.960 -1.032 RESID 16 (T): H 8.582 8.582 8.592 -0.010 RESID 17 (G): N 111.166 111.166 109.026 2.140 RESID 17 (G): CA 45.095 45.095 44.962 0.133 RESID 17 (G): H 8.576 8.576 8.410 0.166 RESID 18 (C): N 121.493 121.493 119.678 1.815 RESID 18 (C): HA 4.930 4.930 4.860 0.070 RESID 18 (C): CA 53.999 53.999 57.554 -3.555 RESID 18 (C): CB 39.899 39.899 28.825 11.074 RESID 18 (C): H 8.622 8.622 8.480 0.142 RESID 19 (V): N 131.185 131.185 126.278 4.907 RESID 19 (V): HA 4.019 4.019 4.616 -0.597 RESID 19 (V): CA 59.537 59.537 59.002 0.535 RESID 19 (V): CB 33.825 33.825 35.333 -1.508 RESID 19 (V): H 9.414 9.414 9.178 0.236 RESID 20 (P): HA 4.012 4.012 4.587 -0.575 RESID 20 (P): CA 62.492 62.492 62.473 0.019 RESID 20 (P): CB 31.931 31.931 32.202 -0.271 RESID 21 (A): N 127.518 127.518 121.285 6.233 RESID 21 (A): HA 3.907 3.907 4.181 -0.274 RESID 21 (A): CA 53.558 53.558 51.756 1.802 RESID 21 (A): CB 17.717 17.717 18.732 -1.015 RESID 21 (A): H 8.147 8.147 8.170 -0.023 RESID 22 (G): N 114.819 114.819 112.927 1.892 RESID 22 (G): CA 46.038 46.038 45.281 0.757 RESID 22 (G): H 7.292 7.292 8.216 -0.924 RESID 23 (G): N 111.300 111.300 108.329 2.971 RESID 23 (G): CA 44.366 44.366 44.509 -0.143 RESID 23 (G): H 8.204 8.204 7.669 0.535 RESID 24 (E): N 116.771 116.771 118.408 -1.637 RESID 24 (E): HA 5.594 5.594 4.961 0.633 RESID 24 (E): CA 53.749 53.749 55.911 -2.162 RESID 24 (E): CB 35.193 35.193 32.862 2.331 RESID 24 (E): H 8.131 8.131 8.313 -0.182 RESID 25 (L): N 121.029 121.029 122.445 -1.416 RESID 25 (L): HA 4.465 4.465 4.701 -0.236 RESID 25 (L): CA 54.586 54.586 54.092 0.494 RESID 25 (L): CB 49.054 49.054 46.942 2.112 RESID 25 (L): H 8.899 8.899 8.878 0.021 RESID 26 (R): N 128.131 128.131 123.381 4.750 RESID 26 (R): HA 4.864 4.864 4.583 0.281 RESID 26 (R): CA 55.359 55.359 55.791 -0.432 RESID 26 (R): CB 29.623 29.623 30.698 -1.075 RESID 26 (R): H 8.604 8.604 8.495 0.109 RESID 27 (I): N 129.246 129.246 126.380 2.866 RESID 27 (I): HA 4.202 4.202 3.869 0.333 RESID 27 (I): CA 60.765 60.765 60.032 0.733 RESID 27 (I): CB 40.383 40.383 40.490 -0.107 RESID 27 (I): H 9.029 9.029 8.404 0.625 RESID 28 (F): N 127.383 127.383 125.836 1.547 RESID 28 (F): HA 3.968 3.968 4.858 -0.890 RESID 28 (F): CA 58.921 58.921 56.153 2.768 RESID 28 (F): CB 39.444 39.444 38.599 0.845 RESID 28 (F): H 8.885 8.885 8.124 0.761 RESID 29 (V): N 124.164 124.164 121.917 2.247 RESID 29 (V): HA 3.887 3.887 4.528 -0.641 RESID 29 (V): CA 61.099 61.099 60.961 0.138 RESID 29 (V): CB 30.194 30.194 33.771 -3.577 RESID 29 (V): H 8.396 8.396 8.403 -0.007 RESID 30 (G): N 113.336 113.336 115.833 -2.497 RESID 30 (G): CA 46.252 46.252 45.133 1.119 RESID 30 (G): H 8.376 8.376 8.824 -0.448 RESID 31 (S): H 8.290 8.290 8.560 -0.270 RESID 32 (S): N 114.602 114.602 113.197 1.405 RESID 32 (S): HA 4.572 4.572 4.444 0.128 RESID 32 (S): CA 59.632 59.632 58.524 1.108 RESID 32 (S): CB 64.882 64.882 64.216 0.666 RESID 32 (S): H 8.344 8.344 8.376 -0.032 RESID 33 (H): N 114.790 114.790 119.130 -4.340 RESID 33 (H): HA 4.881 4.881 4.902 -0.021 RESID 33 (H): CA 55.139 55.139 54.744 0.395 RESID 33 (H): CB 29.454 29.454 32.377 -2.923 RESID 33 (H): H 7.586 7.586 7.753 -0.167 RESID 34 (S): N 112.452 112.452 114.180 -1.728 RESID 34 (S): HA 4.651 4.651 5.285 -0.634 RESID 34 (S): CA 56.296 56.296 57.498 -1.202 RESID 34 (S): CB 66.406 66.406 66.692 -0.286 RESID 34 (S): H 8.169 8.169 8.248 -0.079 RESID 35 (Y): N 116.118 116.118 119.530 -3.412 RESID 35 (Y): HA 5.047 5.047 4.846 0.201 RESID 35 (Y): CA 55.601 55.601 57.623 -2.022 RESID 35 (Y): CB 43.070 43.070 42.480 0.590 RESID 35 (Y): H 8.493 8.493 8.782 -0.289 RESID 36 (L): N 125.430 125.430 126.646 -1.216 RESID 36 (L): HA 4.565 4.565 4.785 -0.220 RESID 36 (L): CA 53.796 53.796 54.950 -1.154 RESID 36 (L): CB 41.810 41.810 43.200 -1.390 RESID 36 (L): H 8.476 8.476 8.926 -0.450 RESID 37 (I): N 129.763 129.763 126.813 2.950 RESID 37 (I): HA 4.607 4.607 4.569 0.037 RESID 37 (I): CA 57.337 57.337 58.877 -1.540 RESID 37 (I): CB 37.601 37.601 39.322 -1.722 RESID 37 (I): H 8.512 8.512 9.108 -0.596 RESID 38 (K): N 125.927 125.927 126.805 -0.878 RESID 38 (K): HA 4.958 4.958 5.019 -0.061 RESID 38 (K): CA 54.054 54.054 54.509 -0.455 RESID 38 (K): CB 34.807 34.807 34.998 -0.191 RESID 38 (K): H 8.849 8.849 9.142 -0.293 RESID 39 (A): N 124.260 124.260 126.444 -2.184 RESID 39 (A): HA 5.671 5.671 5.111 0.560 RESID 39 (A): CA 49.202 49.202 50.148 -0.946 RESID 39 (A): CB 23.170 23.170 21.180 1.990 RESID 39 (A): H 8.498 8.498 8.630 -0.132 RESID 40 (T): N 112.492 112.492 119.042 -6.550 RESID 40 (T): HA 4.651 4.651 4.461 0.190 RESID 40 (T): CA 60.482 60.482 60.638 -0.156 RESID 40 (T): CB 71.335 71.335 69.286 2.049 RESID 40 (T): H 8.996 8.996 8.224 0.772 RESID 41 (S): H 8.288 8.288 8.589 -0.301 RESID 42 (S): N 113.261 113.261 115.348 -2.087 RESID 42 (S): HA 4.636 4.636 4.550 0.086 RESID 42 (S): CA 57.101 57.101 57.849 -0.748 RESID 42 (S): CB 62.842 62.842 63.516 -0.674 RESID 42 (S): H 7.629 7.629 7.916 -0.287 RESID 43 (C): N 111.527 111.527 117.572 -6.045 RESID 43 (C): HA 4.311 4.311 4.134 0.177 RESID 43 (C): CA 54.093 54.093 59.638 -5.545 RESID 43 (C): CB 32.030 32.030 25.493 6.537 RESID 43 (C): H 8.008 8.008 8.289 -0.281 RESID 44 (G): N 107.262 107.262 107.303 -0.041 RESID 44 (G): CA 45.585 45.585 44.699 0.886 RESID 44 (G): H 8.222 8.222 8.121 0.101 RESID 45 (L): N 127.185 127.185 127.011 0.174 RESID 45 (L): HA 5.586 5.586 5.397 0.189 RESID 45 (L): CA 53.741 53.741 54.697 -0.956 RESID 45 (L): CB 44.311 44.311 43.136 1.175 RESID 45 (L): H 8.684 8.684 8.395 0.289 RESID 46 (S): N 114.241 114.241 116.568 -2.327 RESID 46 (S): HA 4.595 4.595 4.563 0.032 RESID 46 (S): CA 57.466 57.466 57.904 -0.438 RESID 46 (S): CB 65.844 65.844 65.486 0.358 RESID 46 (S): H 8.856 8.856 8.086 0.770 RESID 47 (L): N 120.302 120.302 123.490 -3.188 RESID 47 (L): HA 4.756 4.756 4.755 0.001 RESID 47 (L): CA 53.725 53.725 54.910 -1.185 RESID 47 (L): CB 43.078 43.078 43.475 -0.397 RESID 47 (L): H 8.482 8.482 8.602 -0.120 RESID 48 (T): N 119.533 119.533 114.900 4.633 RESID 48 (T): HA 4.211 4.211 4.375 -0.164 RESID 48 (T): CA 63.095 63.095 61.813 1.282 RESID 48 (T): CB 69.170 69.170 68.283 0.887 RESID 48 (T): H 8.472 8.472 8.621 -0.149 RESID 49 (N): N 120.348 120.348 122.671 -2.323 RESID 49 (N): HA 4.511 4.511 4.457 0.054 RESID 49 (N): CA 53.577 53.577 54.600 -1.023 RESID 49 (N): CB 37.381 37.381 38.269 -0.888 RESID 49 (N): H 8.967 8.967 8.682 0.285 RESID 50 (Q): N 114.907 114.907 116.470 -1.563 RESID 50 (Q): HA 4.672 4.672 4.489 0.183 RESID 50 (Q): CA 54.515 54.515 55.027 -0.512 RESID 50 (Q): CB 34.947 34.947 32.364 2.583 RESID 50 (Q): H 7.207 7.207 8.116 -0.909 RESID 51 (V): N 112.350 112.350 115.290 -2.940 RESID 51 (V): HA 4.430 4.430 4.542 -0.112 RESID 51 (V): CA 59.441 59.441 59.931 -0.490 RESID 51 (V): CB 34.108 34.108 34.244 -0.136 RESID 51 (V): H 7.575 7.575 8.187 -0.612 RESID 52 (F): N 119.853 119.853 115.710 4.143 RESID 52 (F): HA 4.422 4.422 4.993 -0.571 RESID 52 (F): CA 60.310 60.310 56.306 4.004 RESID 52 (F): CB 40.650 40.650 41.357 -0.707 RESID 52 (F): H 8.221 8.221 7.664 0.557 RESID 53 (I): N 116.505 116.505 116.434 0.071 RESID 53 (I): HA 4.688 4.688 4.292 0.396 RESID 53 (I): CA 59.582 59.582 59.369 0.213 RESID 53 (I): CB 41.131 41.131 40.902 0.229 RESID 53 (I): H 8.436 8.436 8.228 0.208 RESID 54 (N): N 113.329 113.329 118.772 -5.443 RESID 54 (N): HA 4.351 4.351 4.453 -0.102 RESID 54 (N): CA 54.129 54.129 54.107 0.022 RESID 54 (N): CB 37.453 37.453 37.792 -0.339 RESID 54 (N): H 8.889 8.889 9.108 -0.219 RESID 55 (G): N 107.928 107.928 100.651 7.277 RESID 55 (G): CA 46.132 46.132 45.537 0.595 RESID 55 (G): H 8.911 8.911 8.431 0.480 RESID 56 (E): N 119.227 119.227 121.384 -2.157 RESID 56 (E): HA 4.590 4.590 4.861 -0.271 RESID 56 (E): CA 55.616 55.616 56.265 -0.649 RESID 56 (E): CB 30.193 30.193 30.583 -0.390 RESID 56 (E): H 7.646 7.646 8.274 -0.628 RESID 57 (S): N 109.621 109.621 120.422 -10.801 RESID 57 (S): HA 2.577 2.577 4.373 -1.796 RESID 57 (S): CA 57.073 57.073 56.389 0.684 RESID 57 (S): CB 64.367 64.367 65.147 -0.780 RESID 57 (S): H 7.939 7.939 8.615 -0.676 RESID 58 (V): N 115.887 115.887 119.763 -3.876 RESID 58 (V): HA 5.488 5.488 5.135 0.353 RESID 58 (V): CA 57.914 57.914 59.289 -1.375 RESID 58 (V): CB 34.794 34.794 34.976 -0.182 RESID 58 (V): H 7.721 7.721 8.121 -0.400 RESID 59 (Q): N 126.845 126.845 123.229 3.616 RESID 59 (Q): HA 4.669 4.669 4.637 0.032 RESID 59 (Q): CA 53.560 53.560 53.687 -0.127 RESID 59 (Q): CB 33.889 33.889 33.824 0.065 RESID 59 (Q): H 9.107 9.107 8.845 0.262 RESID 60 (S): N 119.479 119.479 120.294 -0.815 RESID 60 (S): HA 4.768 4.768 4.804 -0.036 RESID 60 (S): CA 58.438 58.438 58.286 0.152 RESID 60 (S): CB 63.484 63.484 62.954 0.530 RESID 60 (S): H 8.959 8.959 8.723 0.236 RESID 61 (G): N 113.757 113.757 110.955 2.802 RESID 61 (G): CA 44.893 44.893 45.587 -0.695 RESID 61 (G): H 8.287 8.287 8.325 -0.038 RESID 62 (G): N 108.329 108.329 106.980 1.349 RESID 62 (G): CA 43.932 43.932 44.306 -0.374 RESID 62 (G): H 7.868 7.868 7.468 0.400 RESID 63 (R): N 122.424 122.424 120.982 1.442 RESID 63 (R): HA 5.229 5.229 4.589 0.640 RESID 63 (R): CA 54.037 54.037 55.537 -1.500 RESID 63 (R): CB 31.849 31.849 30.969 0.880 RESID 63 (R): H 8.730 8.730 8.270 0.460 N HA C CA CB H RESID 3 (V): 6.443 -0.035 ----- 2.539 -2.298 0.126 RESID 4 (A): 6.254 -0.029 ----- -0.385 0.030 0.643 RESID 5 (N): -0.298 0.245 ----- -0.931 -2.992 0.241 RESID 6 (I): 1.360 0.082 ----- -2.052 -3.725 0.539 RESID 7 (L): 3.044 0.359 ----- -1.051 -0.444 -0.112 RESID 8 (N): -4.766 -0.006 ----- -1.379 0.324 -0.145 RESID 9 (I): 0.825 0.010 ----- 0.152 0.252 0.245 RESID 10 (N): 1.154 0.134 ----- 0.363 0.087 -0.796 RESID 11 (E): -2.785 -0.318 ----- 0.507 -0.936 0.028 RESID 12 (A): 0.397 -0.079 ----- -0.316 -0.791 -0.969 RESID 13 (V): -5.236 0.078 ----- -1.223 0.699 -0.296 RESID 14 (I): -1.083 0.110 ----- 0.394 0.888 0.251 RESID 15 (A): 0.634 -0.280 ----- 1.305 0.575 0.124 RESID 16 (T): 3.201 0.337 ----- 0.012 -1.032 -0.010 RESID 17 (G): 2.140 ----- ----- 0.133 ----- 0.166 RESID 18 (C): 1.815 0.070 ----- -3.555 11.074 0.142 RESID 19 (V): 4.907 -0.597 ----- 0.535 -1.508 0.236 RESID 20 (P): ----- -0.575 ----- 0.019 -0.271 ----- RESID 21 (A): 6.233 -0.274 ----- 1.802 -1.015 -0.023 RESID 22 (G): 1.892 ----- ----- 0.757 ----- -0.924 RESID 23 (G): 2.971 ----- ----- -0.143 ----- 0.535 RESID 24 (E): -1.637 0.633 ----- -2.162 2.331 -0.182 RESID 25 (L): -1.416 -0.236 ----- 0.494 2.112 0.021 RESID 26 (R): 4.750 0.281 ----- -0.432 -1.075 0.109 RESID 27 (I): 2.866 0.333 ----- 0.733 -0.107 0.625 RESID 28 (F): 1.547 -0.890 ----- 2.768 0.845 0.761 RESID 29 (V): 2.247 -0.641 ----- 0.138 -3.577 -0.007 RESID 30 (G): -2.497 ----- ----- 1.119 ----- -0.448 RESID 31 (S): ----- ----- ----- ----- ----- -0.270 RESID 32 (S): 1.405 0.128 ----- 1.108 0.666 -0.032 RESID 33 (H): -4.340 -0.021 ----- 0.395 -2.923 -0.167 RESID 34 (S): -1.728 -0.634 ----- -1.202 -0.286 -0.079 RESID 35 (Y): -3.412 0.201 ----- -2.022 0.590 -0.289 RESID 36 (L): -1.216 -0.220 ----- -1.154 -1.390 -0.450 RESID 37 (I): 2.950 0.037 ----- -1.540 -1.722 -0.596 RESID 38 (K): -0.878 -0.061 ----- -0.455 -0.191 -0.293 RESID 39 (A): -2.184 0.560 ----- -0.946 1.990 -0.132 RESID 40 (T): -6.550 0.190 ----- -0.156 2.049 0.772 RESID 41 (S): ----- ----- ----- ----- ----- -0.301 RESID 42 (S): -2.087 0.086 ----- -0.748 -0.674 -0.287 RESID 43 (C): -6.045 0.177 ----- -5.545 6.537 -0.281 RESID 44 (G): -0.041 ----- ----- 0.886 ----- 0.101 RESID 45 (L): 0.174 0.189 ----- -0.956 1.175 0.289 RESID 46 (S): -2.327 0.032 ----- -0.438 0.358 0.770 RESID 47 (L): -3.188 0.001 ----- -1.185 -0.397 -0.120 RESID 48 (T): 4.633 -0.164 ----- 1.282 0.887 -0.149 RESID 49 (N): -2.323 0.054 ----- -1.023 -0.888 0.285 RESID 50 (Q): -1.563 0.183 ----- -0.512 2.583 -0.909 RESID 51 (V): -2.940 -0.112 ----- -0.490 -0.136 -0.612 RESID 52 (F): 4.143 -0.571 ----- 4.004 -0.707 0.557 RESID 53 (I): 0.071 0.396 ----- 0.213 0.229 0.208 RESID 54 (N): -5.443 -0.102 ----- 0.022 -0.339 -0.219 RESID 55 (G): 7.277 ----- ----- 0.595 ----- 0.480 RESID 56 (E): -2.157 -0.271 ----- -0.649 -0.390 -0.628 RESID 57 (S): -10.801 -1.796 ----- 0.684 -0.780 -0.676 RESID 58 (V): -3.876 0.353 ----- -1.375 -0.182 -0.400 RESID 59 (Q): 3.616 0.032 ----- -0.127 0.065 0.262 RESID 60 (S): -0.815 -0.036 ----- 0.152 0.530 0.236 RESID 61 (G): 2.802 ----- ----- -0.695 ----- -0.038 RESID 62 (G): 1.349 ----- ----- -0.374 ----- 0.400 RESID 63 (R): 1.442 0.640 ----- -1.500 0.880 0.460 DATA CS_STAT_INFO N RMS: 3.567 ppm Count: 59 Average Difference: -0.051 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 68 Average Difference: 0.014 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 60 Average Difference: 0.313 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 2.517 ppm Count: 52 Average Difference: -0.293 +/- 2.524 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 61 Average Difference: 0.020 +/- 0.426 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.735 1.002 RESID 2 (C): HA 5.082 5.082 4.899 0.183 RESID 2 (C): CA 53.264 53.264 57.124 -3.860 RESID 2 (C): CB 39.218 39.218 31.191 8.027 RESID 2 (C): H 9.003 9.003 8.974 0.029 RESID 3 (V): N 126.716 126.716 120.434 6.282 RESID 3 (V): HA 4.177 4.177 4.560 -0.383 RESID 3 (V): CA 64.132 64.132 61.053 3.079 RESID 3 (V): CB 31.608 31.608 35.062 -3.454 RESID 3 (V): H 8.647 8.647 8.472 0.175 RESID 4 (A): N 134.327 134.327 129.384 4.943 RESID 4 (A): HA 4.773 4.773 4.814 -0.041 RESID 4 (A): CA 49.964 49.964 50.058 -0.094 RESID 4 (A): CB 22.047 22.047 21.462 0.585 RESID 4 (A): H 9.282 9.282 9.055 0.227 RESID 5 (N): N 119.560 119.560 121.464 -1.904 RESID 5 (N): HA 5.516 5.516 5.412 0.104 RESID 5 (N): CA 50.853 50.853 52.314 -1.461 RESID 5 (N): CB 40.194 40.194 43.367 -3.173 RESID 5 (N): H 8.760 8.760 8.707 0.053 RESID 6 (I): N 123.118 123.118 123.398 -0.280 RESID 6 (I): HA 4.961 4.961 4.881 0.080 RESID 6 (I): CA 57.398 57.398 59.508 -2.110 RESID 6 (I): CB 35.561 35.561 38.093 -2.532 RESID 6 (I): H 9.093 9.093 8.965 0.128 RESID 7 (L): N 128.607 128.607 127.870 0.737 RESID 7 (L): HA 5.399 5.399 5.030 0.369 RESID 7 (L): CA 52.382 52.382 53.444 -1.062 RESID 7 (L): CB 44.218 44.218 44.077 0.141 RESID 7 (L): H 8.896 8.896 8.780 0.116 RESID 8 (N): N 114.552 114.552 119.398 -4.846 RESID 8 (N): HA 4.847 4.847 4.767 0.080 RESID 8 (N): CA 50.359 50.359 51.265 -0.906 RESID 8 (N): CB 39.476 39.476 39.100 0.376 RESID 8 (N): H 8.341 8.341 8.325 0.016 RESID 9 (I): N 120.261 120.261 118.601 1.660 RESID 9 (I): HA 4.013 4.013 4.123 -0.110 RESID 9 (I): CA 63.509 63.509 63.451 0.058 RESID 9 (I): CB 38.538 38.538 38.196 0.342 RESID 9 (I): H 8.713 8.713 8.541 0.172 RESID 10 (N): N 117.798 117.798 116.717 1.081 RESID 10 (N): HA 4.897 4.897 4.800 0.097 RESID 10 (N): CA 52.939 52.939 52.892 0.046 RESID 10 (N): CB 38.741 38.741 38.896 -0.155 RESID 10 (N): H 7.242 7.242 8.014 -0.772 RESID 11 (E): N 112.166 112.166 114.702 -2.536 RESID 11 (E): HA 3.548 3.548 3.912 -0.364 RESID 11 (E): CA 58.111 58.111 57.582 0.529 RESID 11 (E): CB 25.932 25.932 26.810 -0.878 RESID 11 (E): H 8.242 8.242 8.173 0.069 RESID 12 (A): N 121.641 121.641 121.169 0.472 RESID 12 (A): HA 4.502 4.502 4.598 -0.096 RESID 12 (A): CA 50.413 50.413 50.703 -0.290 RESID 12 (A): CB 19.623 19.623 20.657 -1.034 RESID 12 (A): H 7.798 7.798 8.668 -0.870 RESID 13 (V): N 121.315 121.315 126.393 -5.078 RESID 13 (V): HA 4.076 4.076 3.932 0.144 RESID 13 (V): CA 63.484 63.484 63.990 -0.506 RESID 13 (V): CB 31.277 31.277 30.904 0.373 RESID 13 (V): H 8.512 8.512 8.824 -0.312 RESID 14 (I): N 121.921 121.921 123.915 -1.994 RESID 14 (I): HA 4.635 4.635 4.552 0.083 RESID 14 (I): CA 61.188 61.188 61.002 0.186 RESID 14 (I): CB 39.644 39.644 38.529 1.115 RESID 14 (I): H 9.293 9.293 8.954 0.339 RESID 15 (A): N 123.193 123.193 121.861 1.332 RESID 15 (A): HA 4.624 4.624 4.745 -0.121 RESID 15 (A): CA 52.546 52.546 51.119 1.427 RESID 15 (A): CB 22.693 22.693 22.043 0.650 RESID 15 (A): H 7.941 7.941 7.765 0.176 RESID 16 (T): N 114.723 114.723 115.132 -0.409 RESID 16 (T): HA 5.738 5.738 5.357 0.381 RESID 16 (T): CA 60.046 60.046 60.532 -0.486 RESID 16 (T): CB 70.929 70.929 71.441 -0.512 RESID 16 (T): H 8.582 8.582 8.552 0.030 RESID 17 (G): N 111.166 111.166 109.176 1.990 RESID 17 (G): CA 45.095 45.095 45.563 -0.468 RESID 17 (G): H 8.576 8.576 8.202 0.374 RESID 18 (C): N 121.493 121.493 120.244 1.249 RESID 18 (C): HA 4.930 4.930 4.953 -0.023 RESID 18 (C): CA 53.999 53.999 57.344 -3.345 RESID 18 (C): CB 39.899 39.899 26.983 12.916 RESID 18 (C): H 8.622 8.622 8.390 0.232 RESID 19 (V): N 131.185 131.185 130.420 0.765 RESID 19 (V): HA 4.019 4.019 4.547 -0.528 RESID 19 (V): CA 59.537 59.537 59.497 0.040 RESID 19 (V): CB 33.825 33.825 33.579 0.246 RESID 19 (V): H 9.414 9.414 8.822 0.592 RESID 20 (P): HA 4.012 4.012 4.536 -0.524 RESID 20 (P): CA 62.492 62.492 62.018 0.474 RESID 20 (P): CB 31.931 31.931 32.246 -0.315 RESID 21 (A): N 127.518 127.518 122.244 5.274 RESID 21 (A): HA 3.907 3.907 4.087 -0.180 RESID 21 (A): CA 53.558 53.558 52.360 1.198 RESID 21 (A): CB 17.717 17.717 18.515 -0.798 RESID 21 (A): H 8.147 8.147 8.024 0.123 RESID 22 (G): N 114.819 114.819 113.615 1.204 RESID 22 (G): CA 46.038 46.038 45.437 0.601 RESID 22 (G): H 7.292 7.292 8.323 -1.031 RESID 23 (G): N 111.300 111.300 106.651 4.649 RESID 23 (G): CA 44.366 44.366 44.195 0.171 RESID 23 (G): H 8.204 8.204 7.675 0.529 RESID 24 (E): N 116.771 116.771 117.705 -0.934 RESID 24 (E): HA 5.594 5.594 5.254 0.340 RESID 24 (E): CA 53.749 53.749 55.221 -1.472 RESID 24 (E): CB 35.193 35.193 33.688 1.505 RESID 24 (E): H 8.131 8.131 8.355 -0.224 RESID 25 (L): N 121.029 121.029 121.876 -0.847 RESID 25 (L): HA 4.465 4.465 4.673 -0.208 RESID 25 (L): CA 54.586 54.586 54.298 0.288 RESID 25 (L): CB 49.054 49.054 46.275 2.779 RESID 25 (L): H 8.899 8.899 8.807 0.092 RESID 26 (R): N 128.131 128.131 127.127 1.004 RESID 26 (R): HA 4.864 4.864 4.480 0.384 RESID 26 (R): CA 55.359 55.359 55.677 -0.318 RESID 26 (R): CB 29.623 29.623 30.112 -0.489 RESID 26 (R): H 8.604 8.604 8.491 0.113 RESID 27 (I): N 129.246 129.246 126.772 2.474 RESID 27 (I): HA 4.202 4.202 3.871 0.331 RESID 27 (I): CA 60.765 60.765 60.038 0.727 RESID 27 (I): CB 40.383 40.383 40.576 -0.193 RESID 27 (I): H 9.029 9.029 8.296 0.733 RESID 28 (F): N 127.383 127.383 124.728 2.655 RESID 28 (F): HA 3.968 3.968 4.720 -0.752 RESID 28 (F): CA 58.921 58.921 56.908 2.013 RESID 28 (F): CB 39.444 39.444 38.793 0.651 RESID 28 (F): H 8.885 8.885 8.315 0.570 RESID 29 (V): N 124.164 124.164 126.317 -2.153 RESID 29 (V): HA 3.887 3.887 4.233 -0.346 RESID 29 (V): CA 61.099 61.099 60.993 0.106 RESID 29 (V): CB 30.194 30.194 29.437 0.757 RESID 29 (V): H 8.396 8.396 8.658 -0.262 RESID 30 (G): N 113.336 113.336 111.861 1.475 RESID 30 (G): CA 46.252 46.252 46.174 0.078 RESID 30 (G): H 8.376 8.376 7.790 0.586 RESID 31 (S): H 8.290 8.290 8.343 -0.053 RESID 32 (S): N 114.602 114.602 115.093 -0.491 RESID 32 (S): HA 4.572 4.572 4.539 0.033 RESID 32 (S): CA 59.632 59.632 58.480 1.152 RESID 32 (S): CB 64.882 64.882 63.309 1.573 RESID 32 (S): H 8.344 8.344 7.564 0.780 RESID 33 (H): N 114.790 114.790 118.057 -3.267 RESID 33 (H): HA 4.881 4.881 4.743 0.138 RESID 33 (H): CA 55.139 55.139 55.578 -0.439 RESID 33 (H): CB 29.454 29.454 30.904 -1.450 RESID 33 (H): H 7.586 7.586 7.903 -0.317 RESID 34 (S): N 112.452 112.452 118.549 -6.097 RESID 34 (S): HA 4.651 4.651 5.634 -0.983 RESID 34 (S): CA 56.296 56.296 57.024 -0.728 RESID 34 (S): CB 66.406 66.406 66.215 0.191 RESID 34 (S): H 8.169 8.169 8.374 -0.205 RESID 35 (Y): N 116.118 116.118 119.711 -3.593 RESID 35 (Y): HA 5.047 5.047 4.734 0.313 RESID 35 (Y): CA 55.601 55.601 57.224 -1.623 RESID 35 (Y): CB 43.070 43.070 41.423 1.647 RESID 35 (Y): H 8.493 8.493 9.153 -0.660 RESID 36 (L): N 125.430 125.430 126.667 -1.237 RESID 36 (L): HA 4.565 4.565 4.774 -0.209 RESID 36 (L): CA 53.796 53.796 54.761 -0.965 RESID 36 (L): CB 41.810 41.810 43.085 -1.275 RESID 36 (L): H 8.476 8.476 8.839 -0.363 RESID 37 (I): N 129.763 129.763 126.705 3.058 RESID 37 (I): HA 4.607 4.607 4.998 -0.391 RESID 37 (I): CA 57.337 57.337 58.344 -1.007 RESID 37 (I): CB 37.601 37.601 38.955 -1.353 RESID 37 (I): H 8.512 8.512 9.057 -0.545 RESID 38 (K): N 125.927 125.927 127.776 -1.849 RESID 38 (K): HA 4.958 4.958 4.936 0.022 RESID 38 (K): CA 54.054 54.054 54.647 -0.592 RESID 38 (K): CB 34.807 34.807 35.346 -0.539 RESID 38 (K): H 8.849 8.849 9.079 -0.230 RESID 39 (A): N 124.260 124.260 131.286 -7.026 RESID 39 (A): HA 5.671 5.671 5.012 0.659 RESID 39 (A): CA 49.202 49.202 50.307 -1.105 RESID 39 (A): CB 23.170 23.170 20.375 2.795 RESID 39 (A): H 8.498 8.498 8.906 -0.408 RESID 40 (T): N 112.492 112.492 119.299 -6.807 RESID 40 (T): HA 4.651 4.651 4.390 0.261 RESID 40 (T): CA 60.482 60.482 60.901 -0.419 RESID 40 (T): CB 71.335 71.335 69.283 2.052 RESID 40 (T): H 8.996 8.996 8.205 0.791 RESID 41 (S): H 8.288 8.288 8.628 -0.340 RESID 42 (S): N 113.261 113.261 115.851 -2.590 RESID 42 (S): HA 4.636 4.636 4.539 0.097 RESID 42 (S): CA 57.101 57.101 58.129 -1.028 RESID 42 (S): CB 62.842 62.842 63.572 -0.730 RESID 42 (S): H 7.629 7.629 7.929 -0.300 RESID 43 (C): N 111.527 111.527 117.808 -6.281 RESID 43 (C): HA 4.311 4.311 4.144 0.167 RESID 43 (C): CA 54.093 54.093 59.589 -5.496 RESID 43 (C): CB 32.030 32.030 25.404 6.626 RESID 43 (C): H 8.008 8.008 8.343 -0.335 RESID 44 (G): N 107.262 107.262 106.982 0.280 RESID 44 (G): CA 45.585 45.585 44.617 0.968 RESID 44 (G): H 8.222 8.222 8.172 0.050 RESID 45 (L): N 127.185 127.185 126.966 0.219 RESID 45 (L): HA 5.586 5.586 5.272 0.314 RESID 45 (L): CA 53.741 53.741 54.969 -1.228 RESID 45 (L): CB 44.311 44.311 42.775 1.536 RESID 45 (L): H 8.684 8.684 8.469 0.215 RESID 46 (S): N 114.241 114.241 115.314 -1.073 RESID 46 (S): HA 4.595 4.595 4.718 -0.123 RESID 46 (S): CA 57.466 57.466 57.451 0.015 RESID 46 (S): CB 65.844 65.844 65.272 0.572 RESID 46 (S): H 8.856 8.856 8.235 0.621 RESID 47 (L): N 120.302 120.302 122.358 -2.056 RESID 47 (L): HA 4.756 4.756 5.327 -0.571 RESID 47 (L): CA 53.725 53.725 54.065 -0.340 RESID 47 (L): CB 43.078 43.078 44.529 -1.451 RESID 47 (L): H 8.482 8.482 8.603 -0.121 RESID 48 (T): N 119.533 119.533 117.140 2.393 RESID 48 (T): HA 4.211 4.211 4.512 -0.301 RESID 48 (T): CA 63.095 63.095 61.432 1.663 RESID 48 (T): CB 69.170 69.170 69.172 -0.003 RESID 48 (T): H 8.472 8.472 8.677 -0.205 RESID 49 (N): N 120.348 120.348 121.913 -1.565 RESID 49 (N): HA 4.511 4.511 4.491 0.020 RESID 49 (N): CA 53.577 53.577 54.682 -1.105 RESID 49 (N): CB 37.381 37.381 38.521 -1.140 RESID 49 (N): H 8.967 8.967 8.677 0.290 RESID 50 (Q): N 114.907 114.907 117.339 -2.432 RESID 50 (Q): HA 4.672 4.672 4.678 -0.006 RESID 50 (Q): CA 54.515 54.515 54.928 -0.413 RESID 50 (Q): CB 34.947 34.947 31.541 3.406 RESID 50 (Q): H 7.207 7.207 7.754 -0.547 RESID 51 (V): N 112.350 112.350 114.804 -2.454 RESID 51 (V): HA 4.430 4.430 4.652 -0.222 RESID 51 (V): CA 59.441 59.441 59.966 -0.525 RESID 51 (V): CB 34.108 34.108 33.622 0.486 RESID 51 (V): H 7.575 7.575 8.080 -0.505 RESID 52 (F): N 119.853 119.853 123.252 -3.399 RESID 52 (F): HA 4.422 4.422 4.445 -0.023 RESID 52 (F): CA 60.310 60.310 59.355 0.955 RESID 52 (F): CB 40.650 40.650 39.304 1.346 RESID 52 (F): H 8.221 8.221 8.584 -0.363 RESID 53 (I): N 116.505 116.505 121.092 -4.587 RESID 53 (I): HA 4.688 4.688 4.441 0.247 RESID 53 (I): CA 59.582 59.582 60.183 -0.601 RESID 53 (I): CB 41.131 41.131 41.067 0.064 RESID 53 (I): H 8.436 8.436 7.609 0.827 RESID 54 (N): N 113.329 113.329 119.720 -6.391 RESID 54 (N): HA 4.351 4.351 4.395 -0.044 RESID 54 (N): CA 54.129 54.129 53.842 0.287 RESID 54 (N): CB 37.453 37.453 37.151 0.302 RESID 54 (N): H 8.889 8.889 9.099 -0.210 RESID 55 (G): N 107.928 107.928 100.439 7.489 RESID 55 (G): CA 46.132 46.132 45.620 0.512 RESID 55 (G): H 8.911 8.911 8.434 0.477 RESID 56 (E): N 119.227 119.227 118.680 0.547 RESID 56 (E): HA 4.590 4.590 5.024 -0.434 RESID 56 (E): CA 55.616 55.616 54.403 1.213 RESID 56 (E): CB 30.193 30.193 32.645 -2.452 RESID 56 (E): H 7.646 7.646 7.389 0.257 RESID 57 (S): N 109.621 109.621 115.824 -6.203 RESID 57 (S): HA 2.577 2.577 4.894 -2.317 RESID 57 (S): CA 57.073 57.073 56.545 0.528 RESID 57 (S): CB 64.367 64.367 65.639 -1.272 RESID 57 (S): H 7.939 7.939 8.512 -0.573 RESID 58 (V): N 115.887 115.887 116.245 -0.358 RESID 58 (V): HA 5.488 5.488 4.987 0.501 RESID 58 (V): CA 57.914 57.914 60.403 -2.489 RESID 58 (V): CB 34.794 34.794 33.270 1.524 RESID 58 (V): H 7.721 7.721 8.136 -0.415 RESID 59 (Q): N 126.845 126.845 126.106 0.739 RESID 59 (Q): HA 4.669 4.669 4.752 -0.083 RESID 59 (Q): CA 53.560 53.560 53.336 0.224 RESID 59 (Q): CB 33.889 33.889 33.026 0.863 RESID 59 (Q): H 9.107 9.107 8.941 0.166 RESID 60 (S): N 119.479 119.479 118.723 0.756 RESID 60 (S): HA 4.768 4.768 4.853 -0.085 RESID 60 (S): CA 58.438 58.438 57.216 1.222 RESID 60 (S): CB 63.484 63.484 63.486 -0.002 RESID 60 (S): H 8.959 8.959 8.755 0.204 RESID 61 (G): N 113.757 113.757 113.338 0.419 RESID 61 (G): CA 44.893 44.893 45.403 -0.510 RESID 61 (G): H 8.287 8.287 8.548 -0.261 RESID 62 (G): N 108.329 108.329 106.818 1.511 RESID 62 (G): CA 43.932 43.932 44.423 -0.491 RESID 62 (G): H 7.868 7.868 7.360 0.508 RESID 63 (R): N 122.424 122.424 119.535 2.889 RESID 63 (R): HA 5.229 5.229 4.568 0.661 RESID 63 (R): CA 54.037 54.037 55.607 -1.570 RESID 63 (R): CB 31.849 31.849 30.996 0.853 RESID 63 (R): H 8.730 8.730 8.368 0.362 N HA C CA CB H RESID 3 (V): 6.282 -0.383 ----- 3.079 -3.454 0.175 RESID 4 (A): 4.943 -0.041 ----- -0.094 0.585 0.227 RESID 5 (N): -1.904 0.104 ----- -1.461 -3.173 0.053 RESID 6 (I): -0.280 0.080 ----- -2.110 -2.532 0.128 RESID 7 (L): 0.737 0.369 ----- -1.062 0.141 0.116 RESID 8 (N): -4.846 0.080 ----- -0.906 0.376 0.016 RESID 9 (I): 1.660 -0.110 ----- 0.058 0.342 0.172 RESID 10 (N): 1.081 0.097 ----- 0.046 -0.155 -0.772 RESID 11 (E): -2.536 -0.364 ----- 0.529 -0.878 0.069 RESID 12 (A): 0.472 -0.096 ----- -0.290 -1.034 -0.870 RESID 13 (V): -5.078 0.144 ----- -0.506 0.373 -0.312 RESID 14 (I): -1.994 0.083 ----- 0.186 1.115 0.339 RESID 15 (A): 1.332 -0.121 ----- 1.427 0.650 0.176 RESID 16 (T): -0.409 0.381 ----- -0.486 -0.512 0.030 RESID 17 (G): 1.990 ----- ----- -0.468 ----- 0.374 RESID 18 (C): 1.249 -0.023 ----- -3.345 12.916 0.232 RESID 19 (V): 0.765 -0.528 ----- 0.040 0.246 0.592 RESID 20 (P): ----- -0.524 ----- 0.474 -0.315 ----- RESID 21 (A): 5.274 -0.180 ----- 1.198 -0.798 0.123 RESID 22 (G): 1.204 ----- ----- 0.601 ----- -1.031 RESID 23 (G): 4.649 ----- ----- 0.171 ----- 0.529 RESID 24 (E): -0.934 0.340 ----- -1.472 1.505 -0.224 RESID 25 (L): -0.847 -0.208 ----- 0.288 2.779 0.092 RESID 26 (R): 1.004 0.384 ----- -0.318 -0.489 0.113 RESID 27 (I): 2.474 0.331 ----- 0.727 -0.193 0.733 RESID 28 (F): 2.655 -0.752 ----- 2.013 0.651 0.570 RESID 29 (V): -2.153 -0.346 ----- 0.106 0.757 -0.262 RESID 30 (G): 1.475 ----- ----- 0.078 ----- 0.586 RESID 31 (S): ----- ----- ----- ----- ----- -0.053 RESID 32 (S): -0.491 0.033 ----- 1.152 1.573 0.780 RESID 33 (H): -3.267 0.138 ----- -0.439 -1.450 -0.317 RESID 34 (S): -6.097 -0.983 ----- -0.728 0.191 -0.205 RESID 35 (Y): -3.593 0.313 ----- -1.623 1.647 -0.660 RESID 36 (L): -1.237 -0.209 ----- -0.965 -1.275 -0.363 RESID 37 (I): 3.058 -0.391 ----- -1.007 -1.353 -0.545 RESID 38 (K): -1.849 0.022 ----- -0.592 -0.539 -0.230 RESID 39 (A): -7.026 0.659 ----- -1.105 2.795 -0.408 RESID 40 (T): -6.807 0.261 ----- -0.419 2.052 0.791 RESID 41 (S): ----- ----- ----- ----- ----- -0.340 RESID 42 (S): -2.590 0.097 ----- -1.028 -0.730 -0.300 RESID 43 (C): -6.281 0.167 ----- -5.496 6.626 -0.335 RESID 44 (G): 0.280 ----- ----- 0.968 ----- 0.050 RESID 45 (L): 0.219 0.314 ----- -1.228 1.536 0.215 RESID 46 (S): -1.073 -0.123 ----- 0.015 0.572 0.621 RESID 47 (L): -2.056 -0.571 ----- -0.340 -1.451 -0.121 RESID 48 (T): 2.393 -0.301 ----- 1.663 -0.003 -0.205 RESID 49 (N): -1.565 0.020 ----- -1.105 -1.140 0.290 RESID 50 (Q): -2.432 -0.006 ----- -0.413 3.406 -0.547 RESID 51 (V): -2.454 -0.222 ----- -0.525 0.486 -0.505 RESID 52 (F): -3.399 -0.023 ----- 0.955 1.346 -0.363 RESID 53 (I): -4.587 0.247 ----- -0.601 0.064 0.827 RESID 54 (N): -6.391 -0.044 ----- 0.287 0.302 -0.210 RESID 55 (G): 7.489 ----- ----- 0.512 ----- 0.477 RESID 56 (E): 0.547 -0.434 ----- 1.213 -2.452 0.257 RESID 57 (S): -6.203 -2.317 ----- 0.528 -1.272 -0.573 RESID 58 (V): -0.358 0.501 ----- -2.489 1.524 -0.415 RESID 59 (Q): 0.739 -0.083 ----- 0.224 0.863 0.166 RESID 60 (S): 0.756 -0.085 ----- 1.222 -0.002 0.204 RESID 61 (G): 0.419 ----- ----- -0.510 ----- -0.261 RESID 62 (G): 1.511 ----- ----- -0.491 ----- 0.508 RESID 63 (R): 2.889 0.661 ----- -1.570 0.853 0.362 DATA CS_STAT_INFO N RMS: 3.287 ppm Count: 59 Average Difference: 0.512 +/- 3.275 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 68 Average Difference: 0.048 +/- 0.462 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.396 ppm Count: 60 Average Difference: 0.322 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 2.686 ppm Count: 52 Average Difference: -0.598 +/- 2.644 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 61 Average Difference: -0.010 +/- 0.430 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 116.941 2.796 RESID 2 (C): HA 5.082 5.082 5.332 -0.250 RESID 2 (C): CA 53.264 53.264 57.563 -4.299 RESID 2 (C): CB 39.218 39.218 32.097 7.121 RESID 2 (C): H 9.003 9.003 8.554 0.449 RESID 3 (V): N 126.716 126.716 119.074 7.642 RESID 3 (V): HA 4.177 4.177 4.618 -0.441 RESID 3 (V): CA 64.132 64.132 59.712 4.420 RESID 3 (V): CB 31.608 31.608 36.289 -4.681 RESID 3 (V): H 8.647 8.647 8.610 0.037 RESID 4 (A): N 134.327 134.327 127.190 7.137 RESID 4 (A): HA 4.773 4.773 4.816 -0.043 RESID 4 (A): CA 49.964 49.964 50.215 -0.251 RESID 4 (A): CB 22.047 22.047 21.645 0.402 RESID 4 (A): H 9.282 9.282 9.067 0.215 RESID 5 (N): N 119.560 119.560 122.450 -2.890 RESID 5 (N): HA 5.516 5.516 5.352 0.164 RESID 5 (N): CA 50.853 50.853 51.711 -0.858 RESID 5 (N): CB 40.194 40.194 41.235 -1.041 RESID 5 (N): H 8.760 8.760 8.634 0.126 RESID 6 (I): N 123.118 123.118 123.908 -0.790 RESID 6 (I): HA 4.961 4.961 4.920 0.041 RESID 6 (I): CA 57.398 57.398 60.082 -2.684 RESID 6 (I): CB 35.561 35.561 38.398 -2.837 RESID 6 (I): H 9.093 9.093 8.733 0.360 RESID 7 (L): N 128.607 128.607 126.474 2.133 RESID 7 (L): HA 5.399 5.399 5.049 0.350 RESID 7 (L): CA 52.382 52.382 53.439 -1.057 RESID 7 (L): CB 44.218 44.218 44.678 -0.460 RESID 7 (L): H 8.896 8.896 9.148 -0.252 RESID 8 (N): N 114.552 114.552 119.641 -5.089 RESID 8 (N): HA 4.847 4.847 4.807 0.040 RESID 8 (N): CA 50.359 50.359 51.610 -1.251 RESID 8 (N): CB 39.476 39.476 39.112 0.364 RESID 8 (N): H 8.341 8.341 8.374 -0.033 RESID 9 (I): N 120.261 120.261 118.922 1.339 RESID 9 (I): HA 4.013 4.013 4.151 -0.138 RESID 9 (I): CA 63.509 63.509 63.037 0.472 RESID 9 (I): CB 38.538 38.538 38.217 0.321 RESID 9 (I): H 8.713 8.713 8.507 0.206 RESID 10 (N): N 117.798 117.798 116.844 0.954 RESID 10 (N): HA 4.897 4.897 4.773 0.124 RESID 10 (N): CA 52.939 52.939 52.445 0.494 RESID 10 (N): CB 38.741 38.741 38.745 -0.004 RESID 10 (N): H 7.242 7.242 7.966 -0.724 RESID 11 (E): N 112.166 112.166 114.449 -2.283 RESID 11 (E): HA 3.548 3.548 3.800 -0.252 RESID 11 (E): CA 58.111 58.111 57.665 0.446 RESID 11 (E): CB 25.932 25.932 26.863 -0.931 RESID 11 (E): H 8.242 8.242 8.074 0.168 RESID 12 (A): N 121.641 121.641 121.124 0.517 RESID 12 (A): HA 4.502 4.502 4.602 -0.100 RESID 12 (A): CA 50.413 50.413 50.688 -0.275 RESID 12 (A): CB 19.623 19.623 20.517 -0.894 RESID 12 (A): H 7.798 7.798 8.761 -0.963 RESID 13 (V): N 121.315 121.315 126.587 -5.272 RESID 13 (V): HA 4.076 4.076 3.984 0.092 RESID 13 (V): CA 63.484 63.484 64.358 -0.874 RESID 13 (V): CB 31.277 31.277 31.246 0.031 RESID 13 (V): H 8.512 8.512 8.790 -0.278 RESID 14 (I): N 121.921 121.921 123.520 -1.599 RESID 14 (I): HA 4.635 4.635 4.553 0.082 RESID 14 (I): CA 61.188 61.188 60.611 0.577 RESID 14 (I): CB 39.644 39.644 38.793 0.851 RESID 14 (I): H 9.293 9.293 9.061 0.232 RESID 15 (A): N 123.193 123.193 122.125 1.068 RESID 15 (A): HA 4.624 4.624 4.754 -0.130 RESID 15 (A): CA 52.546 52.546 51.442 1.104 RESID 15 (A): CB 22.693 22.693 21.977 0.717 RESID 15 (A): H 7.941 7.941 7.808 0.133 RESID 16 (T): N 114.723 114.723 114.189 0.534 RESID 16 (T): HA 5.738 5.738 5.289 0.449 RESID 16 (T): CA 60.046 60.046 60.792 -0.746 RESID 16 (T): CB 70.929 70.929 71.258 -0.329 RESID 16 (T): H 8.582 8.582 8.380 0.202 RESID 17 (G): N 111.166 111.166 110.507 0.659 RESID 17 (G): CA 45.095 45.095 44.821 0.275 RESID 17 (G): H 8.576 8.576 8.257 0.319 RESID 18 (C): N 121.493 121.493 120.712 0.781 RESID 18 (C): HA 4.930 4.930 4.720 0.210 RESID 18 (C): CA 53.999 53.999 58.682 -4.683 RESID 18 (C): CB 39.899 39.899 27.727 12.172 RESID 18 (C): H 8.622 8.622 8.598 0.024 RESID 19 (V): N 131.185 131.185 126.198 4.987 RESID 19 (V): HA 4.019 4.019 4.520 -0.501 RESID 19 (V): CA 59.537 59.537 58.651 0.886 RESID 19 (V): CB 33.825 33.825 33.640 0.185 RESID 19 (V): H 9.414 9.414 9.077 0.337 RESID 20 (P): HA 4.012 4.012 4.531 -0.519 RESID 20 (P): CA 62.492 62.492 62.411 0.081 RESID 20 (P): CB 31.931 31.931 32.337 -0.406 RESID 21 (A): N 127.518 127.518 124.564 2.954 RESID 21 (A): HA 3.907 3.907 3.869 0.038 RESID 21 (A): CA 53.558 53.558 53.224 0.334 RESID 21 (A): CB 17.717 17.717 18.808 -1.091 RESID 21 (A): H 8.147 8.147 8.232 -0.085 RESID 22 (G): N 114.819 114.819 111.497 3.322 RESID 22 (G): CA 46.038 46.038 45.426 0.612 RESID 22 (G): H 7.292 7.292 8.189 -0.897 RESID 23 (G): N 111.300 111.300 108.244 3.056 RESID 23 (G): CA 44.366 44.366 44.083 0.283 RESID 23 (G): H 8.204 8.204 8.214 -0.010 RESID 24 (E): N 116.771 116.771 117.789 -1.018 RESID 24 (E): HA 5.594 5.594 5.201 0.393 RESID 24 (E): CA 53.749 53.749 55.048 -1.299 RESID 24 (E): CB 35.193 35.193 33.029 2.164 RESID 24 (E): H 8.131 8.131 8.354 -0.223 RESID 25 (L): N 121.029 121.029 122.603 -1.574 RESID 25 (L): HA 4.465 4.465 4.798 -0.333 RESID 25 (L): CA 54.586 54.586 54.527 0.059 RESID 25 (L): CB 49.054 49.054 46.970 2.084 RESID 25 (L): H 8.899 8.899 8.743 0.156 RESID 26 (R): N 128.131 128.131 122.876 5.255 RESID 26 (R): HA 4.864 4.864 4.856 0.008 RESID 26 (R): CA 55.359 55.359 55.252 0.107 RESID 26 (R): CB 29.623 29.623 31.399 -1.776 RESID 26 (R): H 8.604 8.604 8.536 0.068 RESID 27 (I): N 129.246 129.246 125.152 4.094 RESID 27 (I): HA 4.202 4.202 4.243 -0.041 RESID 27 (I): CA 60.765 60.765 59.884 0.881 RESID 27 (I): CB 40.383 40.383 40.800 -0.417 RESID 27 (I): H 9.029 9.029 8.704 0.325 RESID 28 (F): N 127.383 127.383 121.017 6.366 RESID 28 (F): HA 3.968 3.968 5.097 -1.129 RESID 28 (F): CA 58.921 58.921 55.993 2.928 RESID 28 (F): CB 39.444 39.444 39.441 0.003 RESID 28 (F): H 8.885 8.885 7.864 1.021 RESID 29 (V): N 124.164 124.164 125.497 -1.333 RESID 29 (V): HA 3.887 3.887 4.342 -0.455 RESID 29 (V): CA 61.099 61.099 61.221 -0.122 RESID 29 (V): CB 30.194 30.194 30.530 -0.336 RESID 29 (V): H 8.396 8.396 8.794 -0.398 RESID 30 (G): N 113.336 113.336 117.118 -3.782 RESID 30 (G): CA 46.252 46.252 45.756 0.496 RESID 30 (G): H 8.376 8.376 8.305 0.071 RESID 31 (S): H 8.290 8.290 8.465 -0.175 RESID 32 (S): N 114.602 114.602 116.842 -2.240 RESID 32 (S): HA 4.572 4.572 4.450 0.122 RESID 32 (S): CA 59.632 59.632 58.242 1.391 RESID 32 (S): CB 64.882 64.882 63.199 1.683 RESID 32 (S): H 8.344 8.344 8.124 0.220 RESID 33 (H): N 114.790 114.790 120.163 -5.373 RESID 33 (H): HA 4.881 4.881 4.689 0.192 RESID 33 (H): CA 55.139 55.139 55.392 -0.253 RESID 33 (H): CB 29.454 29.454 31.470 -2.016 RESID 33 (H): H 7.586 7.586 7.877 -0.291 RESID 34 (S): N 112.452 112.452 118.529 -6.077 RESID 34 (S): HA 4.651 4.651 5.300 -0.649 RESID 34 (S): CA 56.296 56.296 56.902 -0.606 RESID 34 (S): CB 66.406 66.406 66.385 0.021 RESID 34 (S): H 8.169 8.169 8.434 -0.265 RESID 35 (Y): N 116.118 116.118 120.764 -4.646 RESID 35 (Y): HA 5.047 5.047 4.723 0.324 RESID 35 (Y): CA 55.601 55.601 57.365 -1.764 RESID 35 (Y): CB 43.070 43.070 42.221 0.849 RESID 35 (Y): H 8.493 8.493 8.888 -0.395 RESID 36 (L): N 125.430 125.430 126.482 -1.052 RESID 36 (L): HA 4.565 4.565 4.715 -0.150 RESID 36 (L): CA 53.796 53.796 54.892 -1.096 RESID 36 (L): CB 41.810 41.810 43.314 -1.504 RESID 36 (L): H 8.476 8.476 8.875 -0.399 RESID 37 (I): N 129.763 129.763 126.262 3.501 RESID 37 (I): HA 4.607 4.607 4.737 -0.130 RESID 37 (I): CA 57.337 57.337 58.569 -1.232 RESID 37 (I): CB 37.601 37.601 39.284 -1.683 RESID 37 (I): H 8.512 8.512 9.186 -0.674 RESID 38 (K): N 125.927 125.927 127.443 -1.516 RESID 38 (K): HA 4.958 4.958 4.891 0.067 RESID 38 (K): CA 54.054 54.054 54.484 -0.430 RESID 38 (K): CB 34.807 34.807 35.605 -0.798 RESID 38 (K): H 8.849 8.849 9.081 -0.232 RESID 39 (A): N 124.260 124.260 131.122 -6.862 RESID 39 (A): HA 5.671 5.671 5.026 0.645 RESID 39 (A): CA 49.202 49.202 50.215 -1.013 RESID 39 (A): CB 23.170 23.170 20.501 2.669 RESID 39 (A): H 8.498 8.498 8.970 -0.472 RESID 40 (T): N 112.492 112.492 120.205 -7.713 RESID 40 (T): HA 4.651 4.651 4.416 0.235 RESID 40 (T): CA 60.482 60.482 60.799 -0.317 RESID 40 (T): CB 71.335 71.335 69.230 2.105 RESID 40 (T): H 8.996 8.996 8.243 0.753 RESID 41 (S): H 8.288 8.288 8.608 -0.320 RESID 42 (S): N 113.261 113.261 115.750 -2.489 RESID 42 (S): HA 4.636 4.636 4.547 0.089 RESID 42 (S): CA 57.101 57.101 58.190 -1.089 RESID 42 (S): CB 62.842 62.842 63.217 -0.375 RESID 42 (S): H 7.629 7.629 7.960 -0.331 RESID 43 (C): N 111.527 111.527 118.194 -6.667 RESID 43 (C): HA 4.311 4.311 4.142 0.169 RESID 43 (C): CA 54.093 54.093 59.788 -5.695 RESID 43 (C): CB 32.030 32.030 25.950 6.080 RESID 43 (C): H 8.008 8.008 8.020 -0.012 RESID 44 (G): N 107.262 107.262 106.594 0.668 RESID 44 (G): CA 45.585 45.585 44.378 1.207 RESID 44 (G): H 8.222 8.222 8.001 0.221 RESID 45 (L): N 127.185 127.185 126.681 0.504 RESID 45 (L): HA 5.586 5.586 5.244 0.342 RESID 45 (L): CA 53.741 53.741 54.782 -1.041 RESID 45 (L): CB 44.311 44.311 43.030 1.281 RESID 45 (L): H 8.684 8.684 8.331 0.353 RESID 46 (S): N 114.241 114.241 116.319 -2.078 RESID 46 (S): HA 4.595 4.595 4.520 0.075 RESID 46 (S): CA 57.466 57.466 57.768 -0.302 RESID 46 (S): CB 65.844 65.844 64.539 1.305 RESID 46 (S): H 8.856 8.856 8.290 0.566 RESID 47 (L): N 120.302 120.302 123.169 -2.867 RESID 47 (L): HA 4.756 4.756 4.730 0.026 RESID 47 (L): CA 53.725 53.725 55.663 -1.938 RESID 47 (L): CB 43.078 43.078 42.200 0.877 RESID 47 (L): H 8.482 8.482 8.549 -0.067 RESID 48 (T): N 119.533 119.533 114.282 5.251 RESID 48 (T): HA 4.211 4.211 4.465 -0.254 RESID 48 (T): CA 63.095 63.095 61.565 1.530 RESID 48 (T): CB 69.170 69.170 69.233 -0.063 RESID 48 (T): H 8.472 8.472 8.444 0.028 RESID 49 (N): N 120.348 120.348 121.358 -1.010 RESID 49 (N): HA 4.511 4.511 4.452 0.059 RESID 49 (N): CA 53.577 53.577 54.588 -1.011 RESID 49 (N): CB 37.381 37.381 38.286 -0.905 RESID 49 (N): H 8.967 8.967 8.743 0.224 RESID 50 (Q): N 114.907 114.907 115.189 -0.282 RESID 50 (Q): HA 4.672 4.672 4.756 -0.084 RESID 50 (Q): CA 54.515 54.515 54.873 -0.358 RESID 50 (Q): CB 34.947 34.947 32.668 2.279 RESID 50 (Q): H 7.207 7.207 7.826 -0.619 RESID 51 (V): N 112.350 112.350 115.978 -3.628 RESID 51 (V): HA 4.430 4.430 4.651 -0.221 RESID 51 (V): CA 59.441 59.441 59.784 -0.343 RESID 51 (V): CB 34.108 34.108 33.332 0.776 RESID 51 (V): H 7.575 7.575 8.344 -0.769 RESID 52 (F): N 119.853 119.853 119.522 0.331 RESID 52 (F): HA 4.422 4.422 4.409 0.013 RESID 52 (F): CA 60.310 60.310 57.109 3.201 RESID 52 (F): CB 40.650 40.650 40.280 0.370 RESID 52 (F): H 8.221 8.221 8.162 0.059 RESID 53 (I): N 116.505 116.505 121.482 -4.977 RESID 53 (I): HA 4.688 4.688 4.674 0.014 RESID 53 (I): CA 59.582 59.582 59.836 -0.254 RESID 53 (I): CB 41.131 41.131 41.314 -0.183 RESID 53 (I): H 8.436 8.436 8.568 -0.132 RESID 54 (N): N 113.329 113.329 118.249 -4.920 RESID 54 (N): HA 4.351 4.351 4.382 -0.031 RESID 54 (N): CA 54.129 54.129 53.970 0.159 RESID 54 (N): CB 37.453 37.453 37.727 -0.275 RESID 54 (N): H 8.889 8.889 9.102 -0.213 RESID 55 (G): N 107.928 107.928 101.977 5.951 RESID 55 (G): CA 46.132 46.132 45.439 0.693 RESID 55 (G): H 8.911 8.911 8.606 0.305 RESID 56 (E): N 119.227 119.227 120.340 -1.113 RESID 56 (E): HA 4.590 4.590 4.490 0.100 RESID 56 (E): CA 55.616 55.616 56.342 -0.726 RESID 56 (E): CB 30.193 30.193 31.127 -0.934 RESID 56 (E): H 7.646 7.646 7.833 -0.187 RESID 57 (S): N 109.621 109.621 113.943 -4.322 RESID 57 (S): HA 2.577 2.577 3.841 -1.264 RESID 57 (S): CA 57.073 57.073 57.148 -0.075 RESID 57 (S): CB 64.367 64.367 65.879 -1.512 RESID 57 (S): H 7.939 7.939 7.968 -0.029 RESID 58 (V): N 115.887 115.887 116.980 -1.093 RESID 58 (V): HA 5.488 5.488 5.127 0.361 RESID 58 (V): CA 57.914 57.914 60.467 -2.553 RESID 58 (V): CB 34.794 34.794 34.048 0.746 RESID 58 (V): H 7.721 7.721 8.129 -0.408 RESID 59 (Q): N 126.845 126.845 123.520 3.325 RESID 59 (Q): HA 4.669 4.669 4.712 -0.043 RESID 59 (Q): CA 53.560 53.560 54.133 -0.572 RESID 59 (Q): CB 33.889 33.889 33.930 -0.041 RESID 59 (Q): H 9.107 9.107 8.872 0.235 RESID 60 (S): N 119.479 119.479 120.241 -0.762 RESID 60 (S): HA 4.768 4.768 4.881 -0.113 RESID 60 (S): CA 58.438 58.438 57.693 0.745 RESID 60 (S): CB 63.484 63.484 62.677 0.807 RESID 60 (S): H 8.959 8.959 8.807 0.152 RESID 61 (G): N 113.757 113.757 110.601 3.156 RESID 61 (G): CA 44.893 44.893 45.603 -0.710 RESID 61 (G): H 8.287 8.287 8.172 0.115 RESID 62 (G): N 108.329 108.329 107.559 0.770 RESID 62 (G): CA 43.932 43.932 44.386 -0.454 RESID 62 (G): H 7.868 7.868 7.646 0.222 RESID 63 (R): N 122.424 122.424 119.852 2.572 RESID 63 (R): HA 5.229 5.229 4.849 0.380 RESID 63 (R): CA 54.037 54.037 55.445 -1.408 RESID 63 (R): CB 31.849 31.849 31.374 0.475 RESID 63 (R): H 8.730 8.730 8.172 0.558 N HA C CA CB H RESID 3 (V): 7.642 -0.441 ----- 4.420 -4.681 0.037 RESID 4 (A): 7.137 -0.043 ----- -0.251 0.402 0.215 RESID 5 (N): -2.890 0.164 ----- -0.858 -1.041 0.126 RESID 6 (I): -0.790 0.041 ----- -2.684 -2.837 0.360 RESID 7 (L): 2.133 0.350 ----- -1.057 -0.460 -0.252 RESID 8 (N): -5.089 0.040 ----- -1.251 0.364 -0.033 RESID 9 (I): 1.339 -0.138 ----- 0.472 0.321 0.206 RESID 10 (N): 0.954 0.124 ----- 0.494 -0.004 -0.724 RESID 11 (E): -2.283 -0.252 ----- 0.446 -0.931 0.168 RESID 12 (A): 0.517 -0.100 ----- -0.275 -0.894 -0.963 RESID 13 (V): -5.272 0.092 ----- -0.874 0.031 -0.278 RESID 14 (I): -1.599 0.082 ----- 0.577 0.851 0.232 RESID 15 (A): 1.068 -0.130 ----- 1.104 0.717 0.133 RESID 16 (T): 0.534 0.449 ----- -0.746 -0.329 0.202 RESID 17 (G): 0.659 ----- ----- 0.275 ----- 0.319 RESID 18 (C): 0.781 0.210 ----- -4.683 12.172 0.024 RESID 19 (V): 4.987 -0.501 ----- 0.886 0.185 0.337 RESID 20 (P): ----- -0.519 ----- 0.081 -0.406 ----- RESID 21 (A): 2.954 0.038 ----- 0.334 -1.091 -0.085 RESID 22 (G): 3.322 ----- ----- 0.612 ----- -0.897 RESID 23 (G): 3.056 ----- ----- 0.283 ----- -0.010 RESID 24 (E): -1.018 0.393 ----- -1.299 2.164 -0.223 RESID 25 (L): -1.574 -0.333 ----- 0.059 2.084 0.156 RESID 26 (R): 5.255 0.008 ----- 0.107 -1.776 0.068 RESID 27 (I): 4.094 -0.041 ----- 0.881 -0.417 0.325 RESID 28 (F): 6.366 -1.129 ----- 2.928 0.003 1.021 RESID 29 (V): -1.333 -0.455 ----- -0.122 -0.336 -0.398 RESID 30 (G): -3.782 ----- ----- 0.496 ----- 0.071 RESID 31 (S): ----- ----- ----- ----- ----- -0.175 RESID 32 (S): -2.240 0.122 ----- 1.391 1.683 0.220 RESID 33 (H): -5.373 0.192 ----- -0.253 -2.016 -0.291 RESID 34 (S): -6.077 -0.649 ----- -0.606 0.021 -0.265 RESID 35 (Y): -4.646 0.324 ----- -1.764 0.849 -0.395 RESID 36 (L): -1.052 -0.150 ----- -1.096 -1.504 -0.399 RESID 37 (I): 3.501 -0.130 ----- -1.232 -1.683 -0.674 RESID 38 (K): -1.516 0.067 ----- -0.430 -0.798 -0.232 RESID 39 (A): -6.862 0.645 ----- -1.013 2.669 -0.472 RESID 40 (T): -7.713 0.235 ----- -0.317 2.105 0.753 RESID 41 (S): ----- ----- ----- ----- ----- -0.320 RESID 42 (S): -2.489 0.089 ----- -1.089 -0.375 -0.331 RESID 43 (C): -6.667 0.169 ----- -5.695 6.080 -0.012 RESID 44 (G): 0.668 ----- ----- 1.207 ----- 0.221 RESID 45 (L): 0.504 0.342 ----- -1.041 1.281 0.353 RESID 46 (S): -2.078 0.075 ----- -0.302 1.305 0.566 RESID 47 (L): -2.867 0.026 ----- -1.938 0.877 -0.067 RESID 48 (T): 5.251 -0.254 ----- 1.530 -0.063 0.028 RESID 49 (N): -1.010 0.059 ----- -1.011 -0.905 0.224 RESID 50 (Q): -0.282 -0.084 ----- -0.358 2.279 -0.619 RESID 51 (V): -3.628 -0.221 ----- -0.343 0.776 -0.769 RESID 52 (F): 0.331 0.013 ----- 3.201 0.370 0.059 RESID 53 (I): -4.977 0.014 ----- -0.254 -0.183 -0.132 RESID 54 (N): -4.920 -0.031 ----- 0.159 -0.275 -0.213 RESID 55 (G): 5.951 ----- ----- 0.693 ----- 0.305 RESID 56 (E): -1.113 0.100 ----- -0.726 -0.934 -0.187 RESID 57 (S): -4.322 -1.264 ----- -0.075 -1.512 -0.029 RESID 58 (V): -1.093 0.361 ----- -2.553 0.746 -0.408 RESID 59 (Q): 3.325 -0.043 ----- -0.572 -0.041 0.235 RESID 60 (S): -0.762 -0.113 ----- 0.745 0.807 0.152 RESID 61 (G): 3.156 ----- ----- -0.710 ----- 0.115 RESID 62 (G): 0.770 ----- ----- -0.454 ----- 0.222 RESID 63 (R): 2.572 0.380 ----- -1.408 0.475 0.558 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 59 Average Difference: 0.266 +/- 3.729 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 68 Average Difference: 0.005 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.641 ppm Count: 60 Average Difference: 0.338 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 2.500 ppm Count: 52 Average Difference: -0.447 +/- 2.484 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 61 Average Difference: 0.023 +/- 0.386 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 116.380 3.357 RESID 2 (C): HA 5.082 5.082 5.203 -0.121 RESID 2 (C): CA 53.264 53.264 57.979 -4.715 RESID 2 (C): CB 39.218 39.218 32.303 6.915 RESID 2 (C): H 9.003 9.003 9.004 -0.001 RESID 3 (V): N 126.716 126.716 119.373 7.343 RESID 3 (V): HA 4.177 4.177 4.305 -0.128 RESID 3 (V): CA 64.132 64.132 60.914 3.218 RESID 3 (V): CB 31.608 31.608 34.224 -2.616 RESID 3 (V): H 8.647 8.647 8.544 0.103 RESID 4 (A): N 134.327 134.327 129.439 4.888 RESID 4 (A): HA 4.773 4.773 4.660 0.113 RESID 4 (A): CA 49.964 49.964 50.568 -0.604 RESID 4 (A): CB 22.047 22.047 22.089 -0.042 RESID 4 (A): H 9.282 9.282 9.131 0.151 RESID 5 (N): N 119.560 119.560 120.411 -0.851 RESID 5 (N): HA 5.516 5.516 5.375 0.141 RESID 5 (N): CA 50.853 50.853 51.724 -0.870 RESID 5 (N): CB 40.194 40.194 43.263 -3.069 RESID 5 (N): H 8.760 8.760 8.609 0.151 RESID 6 (I): N 123.118 123.118 122.164 0.954 RESID 6 (I): HA 4.961 4.961 5.001 -0.040 RESID 6 (I): CA 57.398 57.398 59.380 -1.982 RESID 6 (I): CB 35.561 35.561 39.345 -3.784 RESID 6 (I): H 9.093 9.093 8.597 0.496 RESID 7 (L): N 128.607 128.607 126.454 2.153 RESID 7 (L): HA 5.399 5.399 5.076 0.323 RESID 7 (L): CA 52.382 52.382 53.485 -1.103 RESID 7 (L): CB 44.218 44.218 44.422 -0.204 RESID 7 (L): H 8.896 8.896 9.018 -0.122 RESID 8 (N): N 114.552 114.552 120.162 -5.610 RESID 8 (N): HA 4.847 4.847 4.831 0.016 RESID 8 (N): CA 50.359 50.359 51.441 -1.083 RESID 8 (N): CB 39.476 39.476 39.047 0.430 RESID 8 (N): H 8.341 8.341 8.499 -0.158 RESID 9 (I): N 120.261 120.261 116.974 3.287 RESID 9 (I): HA 4.013 4.013 3.885 0.128 RESID 9 (I): CA 63.509 63.509 63.750 -0.241 RESID 9 (I): CB 38.538 38.538 36.362 2.176 RESID 9 (I): H 8.713 8.713 8.535 0.178 RESID 10 (N): N 117.798 117.798 116.067 1.731 RESID 10 (N): HA 4.897 4.897 4.659 0.238 RESID 10 (N): CA 52.939 52.939 52.520 0.419 RESID 10 (N): CB 38.741 38.741 38.306 0.435 RESID 10 (N): H 7.242 7.242 8.026 -0.784 RESID 11 (E): N 112.166 112.166 114.286 -2.120 RESID 11 (E): HA 3.548 3.548 3.883 -0.335 RESID 11 (E): CA 58.111 58.111 57.702 0.409 RESID 11 (E): CB 25.932 25.932 26.716 -0.784 RESID 11 (E): H 8.242 8.242 8.098 0.144 RESID 12 (A): N 121.641 121.641 121.139 0.502 RESID 12 (A): HA 4.502 4.502 4.573 -0.071 RESID 12 (A): CA 50.413 50.413 50.805 -0.392 RESID 12 (A): CB 19.623 19.623 20.579 -0.956 RESID 12 (A): H 7.798 7.798 8.861 -1.063 RESID 13 (V): N 121.315 121.315 126.012 -4.697 RESID 13 (V): HA 4.076 4.076 3.982 0.094 RESID 13 (V): CA 63.484 63.484 64.669 -1.185 RESID 13 (V): CB 31.277 31.277 30.445 0.832 RESID 13 (V): H 8.512 8.512 8.785 -0.273 RESID 14 (I): N 121.921 121.921 123.147 -1.226 RESID 14 (I): HA 4.635 4.635 4.497 0.138 RESID 14 (I): CA 61.188 61.188 60.883 0.305 RESID 14 (I): CB 39.644 39.644 38.728 0.916 RESID 14 (I): H 9.293 9.293 9.035 0.258 RESID 15 (A): N 123.193 123.193 122.338 0.855 RESID 15 (A): HA 4.624 4.624 4.880 -0.256 RESID 15 (A): CA 52.546 52.546 51.101 1.445 RESID 15 (A): CB 22.693 22.693 22.178 0.515 RESID 15 (A): H 7.941 7.941 7.759 0.182 RESID 16 (T): N 114.723 114.723 111.882 2.841 RESID 16 (T): HA 5.738 5.738 5.591 0.147 RESID 16 (T): CA 60.046 60.046 60.098 -0.052 RESID 16 (T): CB 70.929 70.929 71.929 -1.000 RESID 16 (T): H 8.582 8.582 8.648 -0.066 RESID 17 (G): N 111.166 111.166 109.384 1.782 RESID 17 (G): CA 45.095 45.095 45.155 -0.060 RESID 17 (G): H 8.576 8.576 8.504 0.072 RESID 18 (C): N 121.493 121.493 120.437 1.056 RESID 18 (C): HA 4.930 4.930 4.891 0.039 RESID 18 (C): CA 53.999 53.999 57.264 -3.265 RESID 18 (C): CB 39.899 39.899 27.886 12.013 RESID 18 (C): H 8.622 8.622 8.520 0.102 RESID 19 (V): N 131.185 131.185 128.798 2.387 RESID 19 (V): HA 4.019 4.019 4.614 -0.595 RESID 19 (V): CA 59.537 59.537 58.773 0.764 RESID 19 (V): CB 33.825 33.825 34.942 -1.117 RESID 19 (V): H 9.414 9.414 9.062 0.352 RESID 20 (P): HA 4.012 4.012 4.454 -0.442 RESID 20 (P): CA 62.492 62.492 62.473 0.019 RESID 20 (P): CB 31.931 31.931 32.369 -0.438 RESID 21 (A): N 127.518 127.518 121.773 5.745 RESID 21 (A): HA 3.907 3.907 4.117 -0.210 RESID 21 (A): CA 53.558 53.558 52.643 0.915 RESID 21 (A): CB 17.717 17.717 18.634 -0.917 RESID 21 (A): H 8.147 8.147 8.120 0.027 RESID 22 (G): N 114.819 114.819 113.195 1.624 RESID 22 (G): CA 46.038 46.038 45.535 0.502 RESID 22 (G): H 7.292 7.292 8.711 -1.419 RESID 23 (G): N 111.300 111.300 107.584 3.716 RESID 23 (G): CA 44.366 44.366 43.911 0.455 RESID 23 (G): H 8.204 8.204 7.689 0.515 RESID 24 (E): N 116.771 116.771 117.453 -0.682 RESID 24 (E): HA 5.594 5.594 5.085 0.509 RESID 24 (E): CA 53.749 53.749 55.618 -1.869 RESID 24 (E): CB 35.193 35.193 31.873 3.320 RESID 24 (E): H 8.131 8.131 7.911 0.220 RESID 25 (L): N 121.029 121.029 120.723 0.306 RESID 25 (L): HA 4.465 4.465 4.704 -0.239 RESID 25 (L): CA 54.586 54.586 54.579 0.007 RESID 25 (L): CB 49.054 49.054 46.797 2.257 RESID 25 (L): H 8.899 8.899 8.604 0.295 RESID 26 (R): N 128.131 128.131 122.489 5.642 RESID 26 (R): HA 4.864 4.864 4.786 0.078 RESID 26 (R): CA 55.359 55.359 55.275 0.084 RESID 26 (R): CB 29.623 29.623 31.364 -1.741 RESID 26 (R): H 8.604 8.604 8.452 0.152 RESID 27 (I): N 129.246 129.246 124.836 4.410 RESID 27 (I): HA 4.202 4.202 3.980 0.222 RESID 27 (I): CA 60.765 60.765 59.762 1.003 RESID 27 (I): CB 40.383 40.383 41.153 -0.770 RESID 27 (I): H 9.029 9.029 8.594 0.435 RESID 28 (F): N 127.383 127.383 124.096 3.287 RESID 28 (F): HA 3.968 3.968 4.725 -0.757 RESID 28 (F): CA 58.921 58.921 57.171 1.750 RESID 28 (F): CB 39.444 39.444 39.183 0.261 RESID 28 (F): H 8.885 8.885 8.250 0.635 RESID 29 (V): N 124.164 124.164 120.979 3.185 RESID 29 (V): HA 3.887 3.887 4.563 -0.676 RESID 29 (V): CA 61.099 61.099 61.029 0.070 RESID 29 (V): CB 30.194 30.194 34.270 -4.076 RESID 29 (V): H 8.396 8.396 8.653 -0.257 RESID 30 (G): N 113.336 113.336 116.370 -3.034 RESID 30 (G): CA 46.252 46.252 45.289 0.963 RESID 30 (G): H 8.376 8.376 8.979 -0.603 RESID 31 (S): H 8.290 8.290 8.782 -0.492 RESID 32 (S): N 114.602 114.602 112.640 1.962 RESID 32 (S): HA 4.572 4.572 4.383 0.189 RESID 32 (S): CA 59.632 59.632 58.614 1.018 RESID 32 (S): CB 64.882 64.882 64.731 0.151 RESID 32 (S): H 8.344 8.344 8.347 -0.003 RESID 33 (H): N 114.790 114.790 121.971 -7.181 RESID 33 (H): HA 4.881 4.881 5.078 -0.197 RESID 33 (H): CA 55.139 55.139 55.444 -0.305 RESID 33 (H): CB 29.454 29.454 33.106 -3.652 RESID 33 (H): H 7.586 7.586 7.817 -0.231 RESID 34 (S): N 112.452 112.452 114.282 -1.830 RESID 34 (S): HA 4.651 4.651 5.547 -0.896 RESID 34 (S): CA 56.296 56.296 57.021 -0.725 RESID 34 (S): CB 66.406 66.406 66.306 0.100 RESID 34 (S): H 8.169 8.169 8.665 -0.496 RESID 35 (Y): N 116.118 116.118 119.602 -3.484 RESID 35 (Y): HA 5.047 5.047 4.888 0.159 RESID 35 (Y): CA 55.601 55.601 57.232 -1.631 RESID 35 (Y): CB 43.070 43.070 41.894 1.176 RESID 35 (Y): H 8.493 8.493 8.754 -0.261 RESID 36 (L): N 125.430 125.430 125.661 -0.231 RESID 36 (L): HA 4.565 4.565 4.612 -0.047 RESID 36 (L): CA 53.796 53.796 54.991 -1.195 RESID 36 (L): CB 41.810 41.810 43.206 -1.396 RESID 36 (L): H 8.476 8.476 8.862 -0.386 RESID 37 (I): N 129.763 129.763 127.015 2.748 RESID 37 (I): HA 4.607 4.607 4.392 0.215 RESID 37 (I): CA 57.337 57.337 59.183 -1.846 RESID 37 (I): CB 37.601 37.601 38.576 -0.975 RESID 37 (I): H 8.512 8.512 9.130 -0.618 RESID 38 (K): N 125.927 125.927 128.345 -2.418 RESID 38 (K): HA 4.958 4.958 4.827 0.131 RESID 38 (K): CA 54.054 54.054 54.698 -0.644 RESID 38 (K): CB 34.807 34.807 35.214 -0.407 RESID 38 (K): H 8.849 8.849 8.992 -0.143 RESID 39 (A): N 124.260 124.260 130.619 -6.359 RESID 39 (A): HA 5.671 5.671 5.412 0.259 RESID 39 (A): CA 49.202 49.202 49.895 -0.693 RESID 39 (A): CB 23.170 23.170 21.145 2.025 RESID 39 (A): H 8.498 8.498 8.565 -0.067 RESID 40 (T): N 112.492 112.492 115.140 -2.648 RESID 40 (T): HA 4.651 4.651 4.611 0.040 RESID 40 (T): CA 60.482 60.482 60.437 0.045 RESID 40 (T): CB 71.335 71.335 70.289 1.046 RESID 40 (T): H 8.996 8.996 8.382 0.614 RESID 41 (S): H 8.288 8.288 8.668 -0.380 RESID 42 (S): N 113.261 113.261 115.403 -2.142 RESID 42 (S): HA 4.636 4.636 4.619 0.017 RESID 42 (S): CA 57.101 57.101 57.924 -0.823 RESID 42 (S): CB 62.842 62.842 63.668 -0.826 RESID 42 (S): H 7.629 7.629 7.775 -0.146 RESID 43 (C): N 111.527 111.527 117.362 -5.835 RESID 43 (C): HA 4.311 4.311 4.094 0.217 RESID 43 (C): CA 54.093 54.093 59.891 -5.798 RESID 43 (C): CB 32.030 32.030 25.508 6.522 RESID 43 (C): H 8.008 8.008 7.808 0.200 RESID 44 (G): N 107.262 107.262 107.066 0.196 RESID 44 (G): CA 45.585 45.585 45.015 0.570 RESID 44 (G): H 8.222 8.222 7.681 0.541 RESID 45 (L): N 127.185 127.185 124.907 2.278 RESID 45 (L): HA 5.586 5.586 5.159 0.427 RESID 45 (L): CA 53.741 53.741 54.577 -0.835 RESID 45 (L): CB 44.311 44.311 43.365 0.946 RESID 45 (L): H 8.684 8.684 8.344 0.340 RESID 46 (S): N 114.241 114.241 116.197 -1.956 RESID 46 (S): HA 4.595 4.595 4.509 0.086 RESID 46 (S): CA 57.466 57.466 57.584 -0.118 RESID 46 (S): CB 65.844 65.844 65.323 0.521 RESID 46 (S): H 8.856 8.856 8.341 0.515 RESID 47 (L): N 120.302 120.302 123.655 -3.353 RESID 47 (L): HA 4.756 4.756 4.519 0.237 RESID 47 (L): CA 53.725 53.725 55.540 -1.815 RESID 47 (L): CB 43.078 43.078 42.799 0.279 RESID 47 (L): H 8.482 8.482 8.766 -0.284 RESID 48 (T): N 119.533 119.533 121.063 -1.530 RESID 48 (T): HA 4.211 4.211 4.153 0.058 RESID 48 (T): CA 63.095 63.095 63.311 -0.216 RESID 48 (T): CB 69.170 69.170 67.867 1.303 RESID 48 (T): H 8.472 8.472 8.710 -0.238 RESID 49 (N): N 120.348 120.348 118.407 1.941 RESID 49 (N): HA 4.511 4.511 4.256 0.255 RESID 49 (N): CA 53.577 53.577 54.631 -1.054 RESID 49 (N): CB 37.381 37.381 37.927 -0.546 RESID 49 (N): H 8.967 8.967 8.351 0.616 RESID 50 (Q): N 114.907 114.907 117.946 -3.039 RESID 50 (Q): HA 4.672 4.672 4.522 0.150 RESID 50 (Q): CA 54.515 54.515 54.975 -0.460 RESID 50 (Q): CB 34.947 34.947 29.903 5.044 RESID 50 (Q): H 7.207 7.207 7.920 -0.713 RESID 51 (V): N 112.350 112.350 117.654 -5.304 RESID 51 (V): HA 4.430 4.430 4.461 -0.031 RESID 51 (V): CA 59.441 59.441 61.428 -1.987 RESID 51 (V): CB 34.108 34.108 32.563 1.545 RESID 51 (V): H 7.575 7.575 8.084 -0.509 RESID 52 (F): N 119.853 119.853 127.149 -7.296 RESID 52 (F): HA 4.422 4.422 4.863 -0.441 RESID 52 (F): CA 60.310 60.310 57.650 2.660 RESID 52 (F): CB 40.650 40.650 39.517 1.133 RESID 52 (F): H 8.221 8.221 8.513 -0.292 RESID 53 (I): N 116.505 116.505 122.458 -5.953 RESID 53 (I): HA 4.688 4.688 3.947 0.741 RESID 53 (I): CA 59.582 59.582 59.353 0.229 RESID 53 (I): CB 41.131 41.131 40.737 0.394 RESID 53 (I): H 8.436 8.436 8.096 0.340 RESID 54 (N): N 113.329 113.329 117.763 -4.434 RESID 54 (N): HA 4.351 4.351 4.340 0.011 RESID 54 (N): CA 54.129 54.129 54.334 -0.205 RESID 54 (N): CB 37.453 37.453 37.685 -0.232 RESID 54 (N): H 8.889 8.889 8.894 -0.005 RESID 55 (G): N 107.928 107.928 102.305 5.623 RESID 55 (G): CA 46.132 46.132 45.792 0.340 RESID 55 (G): H 8.911 8.911 7.987 0.924 RESID 56 (E): N 119.227 119.227 120.779 -1.552 RESID 56 (E): HA 4.590 4.590 4.798 -0.208 RESID 56 (E): CA 55.616 55.616 56.765 -1.149 RESID 56 (E): CB 30.193 30.193 30.582 -0.389 RESID 56 (E): H 7.646 7.646 7.915 -0.269 RESID 57 (S): N 109.621 109.621 119.004 -9.383 RESID 57 (S): HA 2.577 2.577 4.831 -2.254 RESID 57 (S): CA 57.073 57.073 57.198 -0.125 RESID 57 (S): CB 64.367 64.367 65.341 -0.974 RESID 57 (S): H 7.939 7.939 8.546 -0.607 RESID 58 (V): N 115.887 115.887 116.887 -1.000 RESID 58 (V): HA 5.488 5.488 5.224 0.264 RESID 58 (V): CA 57.914 57.914 59.811 -1.897 RESID 58 (V): CB 34.794 34.794 34.437 0.357 RESID 58 (V): H 7.721 7.721 8.142 -0.421 RESID 59 (Q): N 126.845 126.845 123.805 3.040 RESID 59 (Q): HA 4.669 4.669 4.675 -0.006 RESID 59 (Q): CA 53.560 53.560 53.689 -0.129 RESID 59 (Q): CB 33.889 33.889 33.284 0.605 RESID 59 (Q): H 9.107 9.107 8.884 0.223 RESID 60 (S): N 119.479 119.479 118.637 0.842 RESID 60 (S): HA 4.768 4.768 4.790 -0.022 RESID 60 (S): CA 58.438 58.438 57.692 0.746 RESID 60 (S): CB 63.484 63.484 63.444 0.040 RESID 60 (S): H 8.959 8.959 8.720 0.239 RESID 61 (G): N 113.757 113.757 112.830 0.927 RESID 61 (G): CA 44.893 44.893 45.434 -0.541 RESID 61 (G): H 8.287 8.287 8.324 -0.037 RESID 62 (G): N 108.329 108.329 107.877 0.452 RESID 62 (G): CA 43.932 43.932 44.412 -0.480 RESID 62 (G): H 7.868 7.868 7.485 0.383 RESID 63 (R): N 122.424 122.424 121.707 0.717 RESID 63 (R): HA 5.229 5.229 4.836 0.393 RESID 63 (R): CA 54.037 54.037 55.111 -1.074 RESID 63 (R): CB 31.849 31.849 31.182 0.667 RESID 63 (R): H 8.730 8.730 8.094 0.636 N HA C CA CB H RESID 3 (V): 7.343 -0.128 ----- 3.218 -2.616 0.103 RESID 4 (A): 4.888 0.113 ----- -0.604 -0.042 0.151 RESID 5 (N): -0.851 0.141 ----- -0.870 -3.069 0.151 RESID 6 (I): 0.954 -0.040 ----- -1.982 -3.784 0.496 RESID 7 (L): 2.153 0.323 ----- -1.103 -0.204 -0.122 RESID 8 (N): -5.610 0.016 ----- -1.083 0.430 -0.158 RESID 9 (I): 3.287 0.128 ----- -0.241 2.176 0.178 RESID 10 (N): 1.731 0.238 ----- 0.419 0.435 -0.784 RESID 11 (E): -2.120 -0.335 ----- 0.409 -0.784 0.144 RESID 12 (A): 0.502 -0.071 ----- -0.392 -0.956 -1.063 RESID 13 (V): -4.697 0.094 ----- -1.185 0.832 -0.273 RESID 14 (I): -1.226 0.138 ----- 0.305 0.916 0.258 RESID 15 (A): 0.855 -0.256 ----- 1.445 0.515 0.182 RESID 16 (T): 2.841 0.147 ----- -0.052 -1.000 -0.066 RESID 17 (G): 1.782 ----- ----- -0.060 ----- 0.072 RESID 18 (C): 1.056 0.039 ----- -3.265 12.013 0.102 RESID 19 (V): 2.387 -0.595 ----- 0.764 -1.117 0.352 RESID 20 (P): ----- -0.442 ----- 0.019 -0.438 ----- RESID 21 (A): 5.745 -0.210 ----- 0.915 -0.917 0.027 RESID 22 (G): 1.624 ----- ----- 0.502 ----- -1.419 RESID 23 (G): 3.716 ----- ----- 0.455 ----- 0.515 RESID 24 (E): -0.682 0.509 ----- -1.869 3.320 0.220 RESID 25 (L): 0.306 -0.239 ----- 0.007 2.257 0.295 RESID 26 (R): 5.642 0.078 ----- 0.084 -1.741 0.152 RESID 27 (I): 4.410 0.222 ----- 1.003 -0.770 0.435 RESID 28 (F): 3.287 -0.757 ----- 1.750 0.261 0.635 RESID 29 (V): 3.185 -0.676 ----- 0.070 -4.076 -0.257 RESID 30 (G): -3.034 ----- ----- 0.963 ----- -0.603 RESID 31 (S): ----- ----- ----- ----- ----- -0.492 RESID 32 (S): 1.962 0.189 ----- 1.018 0.151 -0.003 RESID 33 (H): -7.181 -0.197 ----- -0.305 -3.652 -0.231 RESID 34 (S): -1.830 -0.896 ----- -0.725 0.100 -0.496 RESID 35 (Y): -3.484 0.159 ----- -1.631 1.176 -0.261 RESID 36 (L): -0.231 -0.047 ----- -1.195 -1.396 -0.386 RESID 37 (I): 2.748 0.215 ----- -1.846 -0.975 -0.618 RESID 38 (K): -2.418 0.131 ----- -0.644 -0.407 -0.143 RESID 39 (A): -6.359 0.259 ----- -0.693 2.025 -0.067 RESID 40 (T): -2.648 0.040 ----- 0.045 1.046 0.614 RESID 41 (S): ----- ----- ----- ----- ----- -0.380 RESID 42 (S): -2.142 0.017 ----- -0.823 -0.826 -0.146 RESID 43 (C): -5.835 0.217 ----- -5.798 6.522 0.200 RESID 44 (G): 0.196 ----- ----- 0.570 ----- 0.541 RESID 45 (L): 2.278 0.427 ----- -0.835 0.946 0.340 RESID 46 (S): -1.956 0.086 ----- -0.118 0.521 0.515 RESID 47 (L): -3.353 0.237 ----- -1.815 0.279 -0.284 RESID 48 (T): -1.530 0.058 ----- -0.216 1.303 -0.238 RESID 49 (N): 1.941 0.255 ----- -1.054 -0.546 0.616 RESID 50 (Q): -3.039 0.150 ----- -0.460 5.044 -0.713 RESID 51 (V): -5.304 -0.031 ----- -1.987 1.545 -0.509 RESID 52 (F): -7.296 -0.441 ----- 2.660 1.133 -0.292 RESID 53 (I): -5.953 0.741 ----- 0.229 0.394 0.340 RESID 54 (N): -4.434 0.011 ----- -0.205 -0.232 -0.005 RESID 55 (G): 5.623 ----- ----- 0.340 ----- 0.924 RESID 56 (E): -1.552 -0.208 ----- -1.149 -0.389 -0.269 RESID 57 (S): -9.383 -2.254 ----- -0.125 -0.974 -0.607 RESID 58 (V): -1.000 0.264 ----- -1.897 0.357 -0.421 RESID 59 (Q): 3.040 -0.006 ----- -0.129 0.605 0.223 RESID 60 (S): 0.842 -0.022 ----- 0.746 0.040 0.239 RESID 61 (G): 0.927 ----- ----- -0.541 ----- -0.037 RESID 62 (G): 0.452 ----- ----- -0.480 ----- 0.383 RESID 63 (R): 0.717 0.393 ----- -1.074 0.667 0.636 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 59 Average Difference: 0.227 +/- 3.698 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 68 Average Difference: 0.009 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 60 Average Difference: 0.420 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 2.674 ppm Count: 52 Average Difference: -0.443 +/- 2.663 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 61 Average Difference: 0.021 +/- 0.446 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 118.509 1.228 RESID 2 (C): HA 5.082 5.082 5.082 0.000 RESID 2 (C): CA 53.264 53.264 57.492 -4.228 RESID 2 (C): CB 39.218 39.218 31.497 7.721 RESID 2 (C): H 9.003 9.003 9.045 -0.042 RESID 3 (V): N 126.716 126.716 120.833 5.883 RESID 3 (V): HA 4.177 4.177 4.289 -0.112 RESID 3 (V): CA 64.132 64.132 61.117 3.015 RESID 3 (V): CB 31.608 31.608 35.407 -3.799 RESID 3 (V): H 8.647 8.647 8.567 0.080 RESID 4 (A): N 134.327 134.327 127.802 6.525 RESID 4 (A): HA 4.773 4.773 4.829 -0.056 RESID 4 (A): CA 49.964 49.964 50.178 -0.214 RESID 4 (A): CB 22.047 22.047 21.790 0.257 RESID 4 (A): H 9.282 9.282 9.087 0.195 RESID 5 (N): N 119.560 119.560 120.968 -1.408 RESID 5 (N): HA 5.516 5.516 5.394 0.122 RESID 5 (N): CA 50.853 50.853 51.828 -0.975 RESID 5 (N): CB 40.194 40.194 42.969 -2.775 RESID 5 (N): H 8.760 8.760 8.661 0.099 RESID 6 (I): N 123.118 123.118 123.294 -0.176 RESID 6 (I): HA 4.961 4.961 4.788 0.173 RESID 6 (I): CA 57.398 57.398 59.688 -2.289 RESID 6 (I): CB 35.561 35.561 38.520 -2.959 RESID 6 (I): H 9.093 9.093 8.752 0.341 RESID 7 (L): N 128.607 128.607 127.128 1.479 RESID 7 (L): HA 5.399 5.399 5.087 0.312 RESID 7 (L): CA 52.382 52.382 53.459 -1.077 RESID 7 (L): CB 44.218 44.218 44.532 -0.314 RESID 7 (L): H 8.896 8.896 8.840 0.056 RESID 8 (N): N 114.552 114.552 119.920 -5.368 RESID 8 (N): HA 4.847 4.847 4.772 0.075 RESID 8 (N): CA 50.359 50.359 51.626 -1.267 RESID 8 (N): CB 39.476 39.476 39.148 0.328 RESID 8 (N): H 8.341 8.341 8.382 -0.041 RESID 9 (I): N 120.261 120.261 118.672 1.589 RESID 9 (I): HA 4.013 4.013 4.030 -0.017 RESID 9 (I): CA 63.509 63.509 63.504 0.005 RESID 9 (I): CB 38.538 38.538 38.102 0.436 RESID 9 (I): H 8.713 8.713 8.290 0.423 RESID 10 (N): N 117.798 117.798 116.041 1.757 RESID 10 (N): HA 4.897 4.897 4.668 0.229 RESID 10 (N): CA 52.939 52.939 53.095 -0.156 RESID 10 (N): CB 38.741 38.741 38.169 0.572 RESID 10 (N): H 7.242 7.242 8.079 -0.837 RESID 11 (E): N 112.166 112.166 115.240 -3.074 RESID 11 (E): HA 3.548 3.548 3.859 -0.311 RESID 11 (E): CA 58.111 58.111 57.602 0.509 RESID 11 (E): CB 25.932 25.932 26.933 -1.000 RESID 11 (E): H 8.242 8.242 8.059 0.183 RESID 12 (A): N 121.641 121.641 121.390 0.251 RESID 12 (A): HA 4.502 4.502 4.551 -0.049 RESID 12 (A): CA 50.413 50.413 50.881 -0.468 RESID 12 (A): CB 19.623 19.623 20.225 -0.602 RESID 12 (A): H 7.798 7.798 8.881 -1.083 RESID 13 (V): N 121.315 121.315 126.701 -5.386 RESID 13 (V): HA 4.076 4.076 4.008 0.068 RESID 13 (V): CA 63.484 63.484 64.596 -1.112 RESID 13 (V): CB 31.277 31.277 30.425 0.852 RESID 13 (V): H 8.512 8.512 8.803 -0.291 RESID 14 (I): N 121.921 121.921 123.268 -1.347 RESID 14 (I): HA 4.635 4.635 4.521 0.114 RESID 14 (I): CA 61.188 61.188 60.927 0.261 RESID 14 (I): CB 39.644 39.644 38.757 0.887 RESID 14 (I): H 9.293 9.293 9.032 0.261 RESID 15 (A): N 123.193 123.193 122.744 0.449 RESID 15 (A): HA 4.624 4.624 4.813 -0.189 RESID 15 (A): CA 52.546 52.546 51.420 1.126 RESID 15 (A): CB 22.693 22.693 22.117 0.576 RESID 15 (A): H 7.941 7.941 7.869 0.072 RESID 16 (T): N 114.723 114.723 111.815 2.908 RESID 16 (T): HA 5.738 5.738 5.439 0.299 RESID 16 (T): CA 60.046 60.046 60.157 -0.111 RESID 16 (T): CB 70.929 70.929 72.266 -1.337 RESID 16 (T): H 8.582 8.582 8.543 0.039 RESID 17 (G): N 111.166 111.166 108.227 2.939 RESID 17 (G): CA 45.095 45.095 45.163 -0.067 RESID 17 (G): H 8.576 8.576 8.361 0.215 RESID 18 (C): N 121.493 121.493 120.645 0.848 RESID 18 (C): HA 4.930 4.930 4.991 -0.061 RESID 18 (C): CA 53.999 53.999 56.999 -3.000 RESID 18 (C): CB 39.899 39.899 27.876 12.023 RESID 18 (C): H 8.622 8.622 8.501 0.121 RESID 19 (V): N 131.185 131.185 127.181 4.004 RESID 19 (V): HA 4.019 4.019 4.612 -0.593 RESID 19 (V): CA 59.537 59.537 58.901 0.636 RESID 19 (V): CB 33.825 33.825 35.221 -1.395 RESID 19 (V): H 9.414 9.414 9.147 0.267 RESID 20 (P): HA 4.012 4.012 4.448 -0.436 RESID 20 (P): CA 62.492 62.492 62.452 0.040 RESID 20 (P): CB 31.931 31.931 32.151 -0.220 RESID 21 (A): N 127.518 127.518 121.753 5.765 RESID 21 (A): HA 3.907 3.907 4.189 -0.282 RESID 21 (A): CA 53.558 53.558 51.801 1.757 RESID 21 (A): CB 17.717 17.717 18.656 -0.939 RESID 21 (A): H 8.147 8.147 8.227 -0.080 RESID 22 (G): N 114.819 114.819 112.614 2.205 RESID 22 (G): CA 46.038 46.038 45.150 0.888 RESID 22 (G): H 7.292 7.292 8.661 -1.369 RESID 23 (G): N 111.300 111.300 107.767 3.533 RESID 23 (G): CA 44.366 44.366 44.048 0.318 RESID 23 (G): H 8.204 8.204 7.607 0.597 RESID 24 (E): N 116.771 116.771 118.050 -1.279 RESID 24 (E): HA 5.594 5.594 5.255 0.339 RESID 24 (E): CA 53.749 53.749 55.528 -1.779 RESID 24 (E): CB 35.193 35.193 33.399 1.794 RESID 24 (E): H 8.131 8.131 8.405 -0.274 RESID 25 (L): N 121.029 121.029 122.918 -1.889 RESID 25 (L): HA 4.465 4.465 4.761 -0.296 RESID 25 (L): CA 54.586 54.586 54.384 0.202 RESID 25 (L): CB 49.054 49.054 46.547 2.507 RESID 25 (L): H 8.899 8.899 8.622 0.277 RESID 26 (R): N 128.131 128.131 123.200 4.931 RESID 26 (R): HA 4.864 4.864 4.858 0.006 RESID 26 (R): CA 55.359 55.359 55.235 0.124 RESID 26 (R): CB 29.623 29.623 31.371 -1.748 RESID 26 (R): H 8.604 8.604 8.495 0.109 RESID 27 (I): N 129.246 129.246 125.767 3.479 RESID 27 (I): HA 4.202 4.202 3.927 0.275 RESID 27 (I): CA 60.765 60.765 59.775 0.990 RESID 27 (I): CB 40.383 40.383 40.943 -0.560 RESID 27 (I): H 9.029 9.029 8.589 0.440 RESID 28 (F): N 127.383 127.383 124.242 3.141 RESID 28 (F): HA 3.968 3.968 4.785 -0.817 RESID 28 (F): CA 58.921 58.921 56.306 2.615 RESID 28 (F): CB 39.444 39.444 38.612 0.832 RESID 28 (F): H 8.885 8.885 8.072 0.813 RESID 29 (V): N 124.164 124.164 125.656 -1.492 RESID 29 (V): HA 3.887 3.887 4.328 -0.441 RESID 29 (V): CA 61.099 61.099 60.756 0.343 RESID 29 (V): CB 30.194 30.194 31.021 -0.827 RESID 29 (V): H 8.396 8.396 8.294 0.102 RESID 30 (G): N 113.336 113.336 114.566 -1.230 RESID 30 (G): CA 46.252 46.252 44.742 1.510 RESID 30 (G): H 8.376 8.376 7.797 0.579 RESID 31 (S): H 8.290 8.290 8.624 -0.334 RESID 32 (S): N 114.602 114.602 112.691 1.911 RESID 32 (S): HA 4.572 4.572 4.463 0.109 RESID 32 (S): CA 59.632 59.632 57.980 1.652 RESID 32 (S): CB 64.882 64.882 63.325 1.557 RESID 32 (S): H 8.344 8.344 8.440 -0.096 RESID 33 (H): N 114.790 114.790 121.480 -6.690 RESID 33 (H): HA 4.881 4.881 4.745 0.136 RESID 33 (H): CA 55.139 55.139 54.777 0.362 RESID 33 (H): CB 29.454 29.454 29.586 -0.132 RESID 33 (H): H 7.586 7.586 8.218 -0.632 RESID 34 (S): N 112.452 112.452 119.537 -7.085 RESID 34 (S): HA 4.651 4.651 5.263 -0.612 RESID 34 (S): CA 56.296 56.296 57.101 -0.805 RESID 34 (S): CB 66.406 66.406 65.611 0.795 RESID 34 (S): H 8.169 8.169 8.199 -0.030 RESID 35 (Y): N 116.118 116.118 119.408 -3.290 RESID 35 (Y): HA 5.047 5.047 4.738 0.309 RESID 35 (Y): CA 55.601 55.601 57.510 -1.909 RESID 35 (Y): CB 43.070 43.070 42.471 0.599 RESID 35 (Y): H 8.493 8.493 8.788 -0.295 RESID 36 (L): N 125.430 125.430 125.592 -0.162 RESID 36 (L): HA 4.565 4.565 4.720 -0.155 RESID 36 (L): CA 53.796 53.796 54.731 -0.935 RESID 36 (L): CB 41.810 41.810 43.494 -1.684 RESID 36 (L): H 8.476 8.476 8.968 -0.492 RESID 37 (I): N 129.763 129.763 126.873 2.890 RESID 37 (I): HA 4.607 4.607 4.600 0.007 RESID 37 (I): CA 57.337 57.337 58.812 -1.475 RESID 37 (I): CB 37.601 37.601 38.847 -1.246 RESID 37 (I): H 8.512 8.512 9.181 -0.669 RESID 38 (K): N 125.927 125.927 128.074 -2.147 RESID 38 (K): HA 4.958 4.958 4.730 0.228 RESID 38 (K): CA 54.054 54.054 54.965 -0.911 RESID 38 (K): CB 34.807 34.807 34.830 -0.023 RESID 38 (K): H 8.849 8.849 9.037 -0.188 RESID 39 (A): N 124.260 124.260 131.973 -7.713 RESID 39 (A): HA 5.671 5.671 5.054 0.617 RESID 39 (A): CA 49.202 49.202 50.217 -1.015 RESID 39 (A): CB 23.170 23.170 20.604 2.566 RESID 39 (A): H 8.498 8.498 9.142 -0.644 RESID 40 (T): N 112.492 112.492 120.705 -8.213 RESID 40 (T): HA 4.651 4.651 4.437 0.214 RESID 40 (T): CA 60.482 60.482 61.728 -1.246 RESID 40 (T): CB 71.335 71.335 70.134 1.201 RESID 40 (T): H 8.996 8.996 8.372 0.624 RESID 41 (S): H 8.288 8.288 8.758 -0.470 RESID 42 (S): N 113.261 113.261 115.086 -1.825 RESID 42 (S): HA 4.636 4.636 4.572 0.064 RESID 42 (S): CA 57.101 57.101 57.802 -0.701 RESID 42 (S): CB 62.842 62.842 63.110 -0.268 RESID 42 (S): H 7.629 7.629 7.746 -0.117 RESID 43 (C): N 111.527 111.527 119.274 -7.747 RESID 43 (C): HA 4.311 4.311 4.154 0.157 RESID 43 (C): CA 54.093 54.093 59.162 -5.069 RESID 43 (C): CB 32.030 32.030 25.607 6.423 RESID 43 (C): H 8.008 8.008 8.181 -0.173 RESID 44 (G): N 107.262 107.262 108.308 -1.046 RESID 44 (G): CA 45.585 45.585 44.321 1.264 RESID 44 (G): H 8.222 8.222 8.217 0.005 RESID 45 (L): N 127.185 127.185 126.463 0.722 RESID 45 (L): HA 5.586 5.586 5.112 0.474 RESID 45 (L): CA 53.741 53.741 54.756 -1.015 RESID 45 (L): CB 44.311 44.311 43.071 1.240 RESID 45 (L): H 8.684 8.684 8.474 0.210 RESID 46 (S): N 114.241 114.241 116.872 -2.631 RESID 46 (S): HA 4.595 4.595 4.513 0.082 RESID 46 (S): CA 57.466 57.466 58.053 -0.587 RESID 46 (S): CB 65.844 65.844 64.710 1.134 RESID 46 (S): H 8.856 8.856 8.003 0.853 RESID 47 (L): N 120.302 120.302 125.267 -4.965 RESID 47 (L): HA 4.756 4.756 4.850 -0.094 RESID 47 (L): CA 53.725 53.725 55.773 -2.048 RESID 47 (L): CB 43.078 43.078 43.249 -0.171 RESID 47 (L): H 8.482 8.482 8.492 -0.010 RESID 48 (T): N 119.533 119.533 113.548 5.985 RESID 48 (T): HA 4.211 4.211 4.438 -0.227 RESID 48 (T): CA 63.095 63.095 61.319 1.776 RESID 48 (T): CB 69.170 69.170 68.395 0.775 RESID 48 (T): H 8.472 8.472 8.581 -0.109 RESID 49 (N): N 120.348 120.348 122.721 -2.373 RESID 49 (N): HA 4.511 4.511 4.438 0.073 RESID 49 (N): CA 53.577 53.577 54.882 -1.304 RESID 49 (N): CB 37.381 37.381 38.289 -0.908 RESID 49 (N): H 8.967 8.967 8.885 0.082 RESID 50 (Q): N 114.907 114.907 116.145 -1.238 RESID 50 (Q): HA 4.672 4.672 4.489 0.183 RESID 50 (Q): CA 54.515 54.515 54.947 -0.432 RESID 50 (Q): CB 34.947 34.947 32.318 2.629 RESID 50 (Q): H 7.207 7.207 8.043 -0.836 RESID 51 (V): N 112.350 112.350 113.863 -1.513 RESID 51 (V): HA 4.430 4.430 4.671 -0.241 RESID 51 (V): CA 59.441 59.441 59.442 -0.001 RESID 51 (V): CB 34.108 34.108 34.464 -0.356 RESID 51 (V): H 7.575 7.575 8.106 -0.531 RESID 52 (F): N 119.853 119.853 118.473 1.380 RESID 52 (F): HA 4.422 4.422 5.126 -0.704 RESID 52 (F): CA 60.310 60.310 55.958 4.352 RESID 52 (F): CB 40.650 40.650 40.773 -0.123 RESID 52 (F): H 8.221 8.221 8.077 0.144 RESID 53 (I): N 116.505 116.505 113.323 3.182 RESID 53 (I): HA 4.688 4.688 4.293 0.395 RESID 53 (I): CA 59.582 59.582 60.779 -1.197 RESID 53 (I): CB 41.131 41.131 41.034 0.097 RESID 53 (I): H 8.436 8.436 8.497 -0.061 RESID 54 (N): N 113.329 113.329 121.891 -8.562 RESID 54 (N): HA 4.351 4.351 4.452 -0.101 RESID 54 (N): CA 54.129 54.129 54.425 -0.295 RESID 54 (N): CB 37.453 37.453 37.999 -0.546 RESID 54 (N): H 8.889 8.889 9.359 -0.470 RESID 55 (G): N 107.928 107.928 100.935 6.993 RESID 55 (G): CA 46.132 46.132 45.640 0.492 RESID 55 (G): H 8.911 8.911 8.732 0.179 RESID 56 (E): N 119.227 119.227 120.254 -1.027 RESID 56 (E): HA 4.590 4.590 4.869 -0.279 RESID 56 (E): CA 55.616 55.616 55.430 0.186 RESID 56 (E): CB 30.193 30.193 30.611 -0.418 RESID 56 (E): H 7.646 7.646 7.855 -0.209 RESID 57 (S): N 109.621 109.621 117.999 -8.378 RESID 57 (S): HA 2.577 2.577 4.814 -2.237 RESID 57 (S): CA 57.073 57.073 57.014 0.059 RESID 57 (S): CB 64.367 64.367 65.950 -1.583 RESID 57 (S): H 7.939 7.939 8.730 -0.791 RESID 58 (V): N 115.887 115.887 119.166 -3.279 RESID 58 (V): HA 5.488 5.488 4.953 0.535 RESID 58 (V): CA 57.914 57.914 60.517 -2.603 RESID 58 (V): CB 34.794 34.794 35.007 -0.213 RESID 58 (V): H 7.721 7.721 8.294 -0.573 RESID 59 (Q): N 126.845 126.845 122.413 4.432 RESID 59 (Q): HA 4.669 4.669 4.626 0.043 RESID 59 (Q): CA 53.560 53.560 53.754 -0.194 RESID 59 (Q): CB 33.889 33.889 33.825 0.064 RESID 59 (Q): H 9.107 9.107 9.009 0.098 RESID 60 (S): N 119.479 119.479 117.256 2.223 RESID 60 (S): HA 4.768 4.768 4.971 -0.203 RESID 60 (S): CA 58.438 58.438 57.595 0.843 RESID 60 (S): CB 63.484 63.484 63.416 0.068 RESID 60 (S): H 8.959 8.959 8.599 0.360 RESID 61 (G): N 113.757 113.757 112.778 0.979 RESID 61 (G): CA 44.893 44.893 45.489 -0.596 RESID 61 (G): H 8.287 8.287 8.432 -0.145 RESID 62 (G): N 108.329 108.329 107.664 0.665 RESID 62 (G): CA 43.932 43.932 44.406 -0.474 RESID 62 (G): H 7.868 7.868 7.439 0.429 RESID 63 (R): N 122.424 122.424 120.814 1.610 RESID 63 (R): HA 5.229 5.229 4.673 0.556 RESID 63 (R): CA 54.037 54.037 55.028 -0.991 RESID 63 (R): CB 31.849 31.849 30.981 0.868 RESID 63 (R): H 8.730 8.730 8.118 0.612 N HA C CA CB H RESID 3 (V): 5.883 -0.112 ----- 3.015 -3.799 0.080 RESID 4 (A): 6.525 -0.056 ----- -0.214 0.257 0.195 RESID 5 (N): -1.408 0.122 ----- -0.975 -2.775 0.099 RESID 6 (I): -0.176 0.173 ----- -2.289 -2.959 0.341 RESID 7 (L): 1.479 0.312 ----- -1.077 -0.314 0.056 RESID 8 (N): -5.368 0.075 ----- -1.267 0.328 -0.041 RESID 9 (I): 1.589 -0.017 ----- 0.005 0.436 0.423 RESID 10 (N): 1.757 0.229 ----- -0.156 0.572 -0.837 RESID 11 (E): -3.074 -0.311 ----- 0.509 -1.000 0.183 RESID 12 (A): 0.251 -0.049 ----- -0.468 -0.602 -1.083 RESID 13 (V): -5.386 0.068 ----- -1.112 0.852 -0.291 RESID 14 (I): -1.347 0.114 ----- 0.261 0.887 0.261 RESID 15 (A): 0.449 -0.189 ----- 1.126 0.576 0.072 RESID 16 (T): 2.908 0.299 ----- -0.111 -1.337 0.039 RESID 17 (G): 2.939 ----- ----- -0.067 ----- 0.215 RESID 18 (C): 0.848 -0.061 ----- -3.000 12.023 0.121 RESID 19 (V): 4.004 -0.593 ----- 0.636 -1.395 0.267 RESID 20 (P): ----- -0.436 ----- 0.040 -0.220 ----- RESID 21 (A): 5.765 -0.282 ----- 1.757 -0.939 -0.080 RESID 22 (G): 2.205 ----- ----- 0.888 ----- -1.369 RESID 23 (G): 3.533 ----- ----- 0.318 ----- 0.597 RESID 24 (E): -1.279 0.339 ----- -1.779 1.794 -0.274 RESID 25 (L): -1.889 -0.296 ----- 0.202 2.507 0.277 RESID 26 (R): 4.931 0.006 ----- 0.124 -1.748 0.109 RESID 27 (I): 3.479 0.275 ----- 0.990 -0.560 0.440 RESID 28 (F): 3.141 -0.817 ----- 2.615 0.832 0.813 RESID 29 (V): -1.492 -0.441 ----- 0.343 -0.827 0.102 RESID 30 (G): -1.230 ----- ----- 1.510 ----- 0.579 RESID 31 (S): ----- ----- ----- ----- ----- -0.334 RESID 32 (S): 1.911 0.109 ----- 1.652 1.557 -0.096 RESID 33 (H): -6.690 0.136 ----- 0.362 -0.132 -0.632 RESID 34 (S): -7.085 -0.612 ----- -0.805 0.795 -0.030 RESID 35 (Y): -3.290 0.309 ----- -1.909 0.599 -0.295 RESID 36 (L): -0.162 -0.155 ----- -0.935 -1.684 -0.492 RESID 37 (I): 2.890 0.007 ----- -1.475 -1.246 -0.669 RESID 38 (K): -2.147 0.228 ----- -0.911 -0.023 -0.188 RESID 39 (A): -7.713 0.617 ----- -1.015 2.566 -0.644 RESID 40 (T): -8.213 0.214 ----- -1.246 1.201 0.624 RESID 41 (S): ----- ----- ----- ----- ----- -0.470 RESID 42 (S): -1.825 0.064 ----- -0.701 -0.268 -0.117 RESID 43 (C): -7.747 0.157 ----- -5.069 6.423 -0.173 RESID 44 (G): -1.046 ----- ----- 1.264 ----- 0.005 RESID 45 (L): 0.722 0.474 ----- -1.015 1.240 0.210 RESID 46 (S): -2.631 0.082 ----- -0.587 1.134 0.853 RESID 47 (L): -4.965 -0.094 ----- -2.048 -0.171 -0.010 RESID 48 (T): 5.985 -0.227 ----- 1.776 0.775 -0.109 RESID 49 (N): -2.373 0.073 ----- -1.304 -0.908 0.082 RESID 50 (Q): -1.238 0.183 ----- -0.432 2.629 -0.836 RESID 51 (V): -1.513 -0.241 ----- -0.001 -0.356 -0.531 RESID 52 (F): 1.380 -0.704 ----- 4.352 -0.123 0.144 RESID 53 (I): 3.182 0.395 ----- -1.197 0.097 -0.061 RESID 54 (N): -8.562 -0.101 ----- -0.295 -0.546 -0.470 RESID 55 (G): 6.993 ----- ----- 0.492 ----- 0.179 RESID 56 (E): -1.027 -0.279 ----- 0.186 -0.418 -0.209 RESID 57 (S): -8.378 -2.237 ----- 0.059 -1.583 -0.791 RESID 58 (V): -3.279 0.535 ----- -2.603 -0.213 -0.573 RESID 59 (Q): 4.432 0.043 ----- -0.194 0.064 0.098 RESID 60 (S): 2.223 -0.203 ----- 0.843 0.068 0.360 RESID 61 (G): 0.979 ----- ----- -0.596 ----- -0.145 RESID 62 (G): 0.665 ----- ----- -0.474 ----- 0.429 RESID 63 (R): 1.610 0.556 ----- -0.991 0.868 0.612 DATA CS_STAT_INFO N RMS: 3.978 ppm Count: 59 Average Difference: 0.282 +/- 4.002 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 68 Average Difference: 0.017 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 60 Average Difference: 0.287 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 2.520 ppm Count: 52 Average Difference: -0.436 +/- 2.506 ppm DATA CS_STAT_INFO HN RMS: 0.450 ppm Count: 61 Average Difference: 0.050 +/- 0.450 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 116.726 3.011 RESID 2 (C): HA 5.082 5.082 5.382 -0.300 RESID 2 (C): CA 53.264 53.264 57.763 -4.499 RESID 2 (C): CB 39.218 39.218 32.294 6.924 RESID 2 (C): H 9.003 9.003 9.016 -0.013 RESID 3 (V): N 126.716 126.716 119.324 7.392 RESID 3 (V): HA 4.177 4.177 4.599 -0.422 RESID 3 (V): CA 64.132 64.132 60.651 3.481 RESID 3 (V): CB 31.608 31.608 34.687 -3.079 RESID 3 (V): H 8.647 8.647 8.577 0.070 RESID 4 (A): N 134.327 134.327 129.773 4.554 RESID 4 (A): HA 4.773 4.773 4.672 0.101 RESID 4 (A): CA 49.964 49.964 50.485 -0.521 RESID 4 (A): CB 22.047 22.047 21.948 0.099 RESID 4 (A): H 9.282 9.282 9.179 0.103 RESID 5 (N): N 119.560 119.560 120.558 -0.998 RESID 5 (N): HA 5.516 5.516 5.424 0.092 RESID 5 (N): CA 50.853 50.853 51.783 -0.930 RESID 5 (N): CB 40.194 40.194 43.008 -2.814 RESID 5 (N): H 8.760 8.760 8.648 0.112 RESID 6 (I): N 123.118 123.118 122.559 0.559 RESID 6 (I): HA 4.961 4.961 5.065 -0.104 RESID 6 (I): CA 57.398 57.398 59.452 -2.054 RESID 6 (I): CB 35.561 35.561 39.211 -3.650 RESID 6 (I): H 9.093 9.093 8.927 0.166 RESID 7 (L): N 128.607 128.607 126.696 1.911 RESID 7 (L): HA 5.399 5.399 5.128 0.271 RESID 7 (L): CA 52.382 52.382 53.493 -1.111 RESID 7 (L): CB 44.218 44.218 44.451 -0.233 RESID 7 (L): H 8.896 8.896 9.084 -0.188 RESID 8 (N): N 114.552 114.552 119.483 -4.931 RESID 8 (N): HA 4.847 4.847 4.935 -0.088 RESID 8 (N): CA 50.359 50.359 51.413 -1.054 RESID 8 (N): CB 39.476 39.476 39.224 0.252 RESID 8 (N): H 8.341 8.341 8.435 -0.094 RESID 9 (I): N 120.261 120.261 118.014 2.247 RESID 9 (I): HA 4.013 4.013 3.885 0.128 RESID 9 (I): CA 63.509 63.509 63.015 0.494 RESID 9 (I): CB 38.538 38.538 36.884 1.654 RESID 9 (I): H 8.713 8.713 8.775 -0.062 RESID 10 (N): N 117.798 117.798 116.042 1.756 RESID 10 (N): HA 4.897 4.897 4.734 0.163 RESID 10 (N): CA 52.939 52.939 52.652 0.287 RESID 10 (N): CB 38.741 38.741 38.781 -0.040 RESID 10 (N): H 7.242 7.242 8.195 -0.953 RESID 11 (E): N 112.166 112.166 114.087 -1.921 RESID 11 (E): HA 3.548 3.548 3.868 -0.320 RESID 11 (E): CA 58.111 58.111 57.689 0.422 RESID 11 (E): CB 25.932 25.932 26.773 -0.841 RESID 11 (E): H 8.242 8.242 8.111 0.131 RESID 12 (A): N 121.641 121.641 121.086 0.555 RESID 12 (A): HA 4.502 4.502 4.577 -0.075 RESID 12 (A): CA 50.413 50.413 50.878 -0.465 RESID 12 (A): CB 19.623 19.623 20.627 -1.004 RESID 12 (A): H 7.798 7.798 8.720 -0.922 RESID 13 (V): N 121.315 121.315 126.031 -4.716 RESID 13 (V): HA 4.076 4.076 3.974 0.102 RESID 13 (V): CA 63.484 63.484 64.458 -0.974 RESID 13 (V): CB 31.277 31.277 31.299 -0.022 RESID 13 (V): H 8.512 8.512 8.771 -0.259 RESID 14 (I): N 121.921 121.921 123.909 -1.988 RESID 14 (I): HA 4.635 4.635 4.546 0.089 RESID 14 (I): CA 61.188 61.188 60.719 0.469 RESID 14 (I): CB 39.644 39.644 38.660 0.984 RESID 14 (I): H 9.293 9.293 9.091 0.202 RESID 15 (A): N 123.193 123.193 121.999 1.194 RESID 15 (A): HA 4.624 4.624 4.897 -0.273 RESID 15 (A): CA 52.546 52.546 51.410 1.136 RESID 15 (A): CB 22.693 22.693 22.323 0.370 RESID 15 (A): H 7.941 7.941 7.782 0.159 RESID 16 (T): N 114.723 114.723 114.861 -0.138 RESID 16 (T): HA 5.738 5.738 5.412 0.326 RESID 16 (T): CA 60.046 60.046 60.977 -0.931 RESID 16 (T): CB 70.929 70.929 71.141 -0.212 RESID 16 (T): H 8.582 8.582 8.676 -0.094 RESID 17 (G): N 111.166 111.166 110.759 0.407 RESID 17 (G): CA 45.095 45.095 45.057 0.038 RESID 17 (G): H 8.576 8.576 8.236 0.340 RESID 18 (C): N 121.493 121.493 120.875 0.618 RESID 18 (C): HA 4.930 4.930 4.899 0.031 RESID 18 (C): CA 53.999 53.999 57.686 -3.687 RESID 18 (C): CB 39.899 39.899 27.230 12.669 RESID 18 (C): H 8.622 8.622 8.564 0.058 RESID 19 (V): N 131.185 131.185 128.741 2.444 RESID 19 (V): HA 4.019 4.019 4.575 -0.556 RESID 19 (V): CA 59.537 59.537 59.230 0.307 RESID 19 (V): CB 33.825 33.825 34.847 -1.022 RESID 19 (V): H 9.414 9.414 8.971 0.443 RESID 20 (P): HA 4.012 4.012 4.566 -0.554 RESID 20 (P): CA 62.492 62.492 62.475 0.017 RESID 20 (P): CB 31.931 31.931 32.132 -0.201 RESID 21 (A): N 127.518 127.518 121.327 6.191 RESID 21 (A): HA 3.907 3.907 4.177 -0.270 RESID 21 (A): CA 53.558 53.558 51.672 1.886 RESID 21 (A): CB 17.717 17.717 18.788 -1.071 RESID 21 (A): H 8.147 8.147 8.106 0.041 RESID 22 (G): N 114.819 114.819 113.489 1.330 RESID 22 (G): CA 46.038 46.038 45.406 0.632 RESID 22 (G): H 7.292 7.292 8.264 -0.972 RESID 23 (G): N 111.300 111.300 106.997 4.303 RESID 23 (G): CA 44.366 44.366 44.181 0.185 RESID 23 (G): H 8.204 8.204 7.495 0.709 RESID 24 (E): N 116.771 116.771 117.904 -1.133 RESID 24 (E): HA 5.594 5.594 5.332 0.262 RESID 24 (E): CA 53.749 53.749 54.853 -1.104 RESID 24 (E): CB 35.193 35.193 33.187 2.006 RESID 24 (E): H 8.131 8.131 8.379 -0.248 RESID 25 (L): N 121.029 121.029 119.721 1.308 RESID 25 (L): HA 4.465 4.465 4.527 -0.062 RESID 25 (L): CA 54.586 54.586 55.320 -0.734 RESID 25 (L): CB 49.054 49.054 46.615 2.439 RESID 25 (L): H 8.899 8.899 8.596 0.303 RESID 26 (R): N 128.131 128.131 124.604 3.527 RESID 26 (R): HA 4.864 4.864 4.685 0.179 RESID 26 (R): CA 55.359 55.359 55.324 0.035 RESID 26 (R): CB 29.623 29.623 30.834 -1.211 RESID 26 (R): H 8.604 8.604 8.445 0.159 RESID 27 (I): N 129.246 129.246 126.299 2.947 RESID 27 (I): HA 4.202 4.202 3.918 0.284 RESID 27 (I): CA 60.765 60.765 59.893 0.872 RESID 27 (I): CB 40.383 40.383 40.516 -0.133 RESID 27 (I): H 9.029 9.029 8.511 0.518 RESID 28 (F): N 127.383 127.383 124.089 3.294 RESID 28 (F): HA 3.968 3.968 4.842 -0.874 RESID 28 (F): CA 58.921 58.921 57.108 1.813 RESID 28 (F): CB 39.444 39.444 38.762 0.682 RESID 28 (F): H 8.885 8.885 8.333 0.552 RESID 29 (V): N 124.164 124.164 126.005 -1.841 RESID 29 (V): HA 3.887 3.887 4.325 -0.438 RESID 29 (V): CA 61.099 61.099 60.366 0.733 RESID 29 (V): CB 30.194 30.194 30.848 -0.654 RESID 29 (V): H 8.396 8.396 8.460 -0.064 RESID 30 (G): N 113.336 113.336 112.726 0.610 RESID 30 (G): CA 46.252 46.252 45.201 1.051 RESID 30 (G): H 8.376 8.376 8.003 0.373 RESID 31 (S): H 8.290 8.290 8.668 -0.378 RESID 32 (S): N 114.602 114.602 117.194 -2.592 RESID 32 (S): HA 4.572 4.572 4.384 0.188 RESID 32 (S): CA 59.632 59.632 59.752 -0.120 RESID 32 (S): CB 64.882 64.882 63.985 0.897 RESID 32 (S): H 8.344 8.344 8.361 -0.017 RESID 33 (H): N 114.790 114.790 120.460 -5.670 RESID 33 (H): HA 4.881 4.881 4.657 0.224 RESID 33 (H): CA 55.139 55.139 56.363 -1.224 RESID 33 (H): CB 29.454 29.454 31.219 -1.765 RESID 33 (H): H 7.586 7.586 7.829 -0.243 RESID 34 (S): N 112.452 112.452 115.069 -2.617 RESID 34 (S): HA 4.651 4.651 5.034 -0.383 RESID 34 (S): CA 56.296 56.296 57.496 -1.200 RESID 34 (S): CB 66.406 66.406 66.066 0.340 RESID 34 (S): H 8.169 8.169 8.170 -0.001 RESID 35 (Y): N 116.118 116.118 119.254 -3.136 RESID 35 (Y): HA 5.047 5.047 4.797 0.250 RESID 35 (Y): CA 55.601 55.601 57.438 -1.837 RESID 35 (Y): CB 43.070 43.070 42.450 0.620 RESID 35 (Y): H 8.493 8.493 8.678 -0.185 RESID 36 (L): N 125.430 125.430 124.293 1.137 RESID 36 (L): HA 4.565 4.565 4.776 -0.211 RESID 36 (L): CA 53.796 53.796 54.827 -1.031 RESID 36 (L): CB 41.810 41.810 43.282 -1.472 RESID 36 (L): H 8.476 8.476 9.126 -0.650 RESID 37 (I): N 129.763 129.763 125.004 4.759 RESID 37 (I): HA 4.607 4.607 4.390 0.217 RESID 37 (I): CA 57.337 57.337 59.262 -1.925 RESID 37 (I): CB 37.601 37.601 40.095 -2.494 RESID 37 (I): H 8.512 8.512 9.015 -0.503 RESID 38 (K): N 125.927 125.927 127.103 -1.176 RESID 38 (K): HA 4.958 4.958 4.997 -0.039 RESID 38 (K): CA 54.054 54.054 54.217 -0.163 RESID 38 (K): CB 34.807 34.807 35.983 -1.176 RESID 38 (K): H 8.849 8.849 8.996 -0.147 RESID 39 (A): N 124.260 124.260 131.038 -6.778 RESID 39 (A): HA 5.671 5.671 4.975 0.696 RESID 39 (A): CA 49.202 49.202 50.239 -1.037 RESID 39 (A): CB 23.170 23.170 20.382 2.788 RESID 39 (A): H 8.498 8.498 8.790 -0.292 RESID 40 (T): N 112.492 112.492 119.534 -7.042 RESID 40 (T): HA 4.651 4.651 4.343 0.308 RESID 40 (T): CA 60.482 60.482 61.375 -0.893 RESID 40 (T): CB 71.335 71.335 69.150 2.185 RESID 40 (T): H 8.996 8.996 8.264 0.732 RESID 41 (S): H 8.288 8.288 8.700 -0.412 RESID 42 (S): N 113.261 113.261 113.962 -0.701 RESID 42 (S): HA 4.636 4.636 4.577 0.059 RESID 42 (S): CA 57.101 57.101 57.525 -0.424 RESID 42 (S): CB 62.842 62.842 62.669 0.173 RESID 42 (S): H 7.629 7.629 7.781 -0.152 RESID 43 (C): N 111.527 111.527 117.710 -6.183 RESID 43 (C): HA 4.311 4.311 4.124 0.187 RESID 43 (C): CA 54.093 54.093 59.981 -5.888 RESID 43 (C): CB 32.030 32.030 25.325 6.705 RESID 43 (C): H 8.008 8.008 8.160 -0.152 RESID 44 (G): N 107.262 107.262 107.455 -0.193 RESID 44 (G): CA 45.585 45.585 44.549 1.036 RESID 44 (G): H 8.222 8.222 8.169 0.053 RESID 45 (L): N 127.185 127.185 126.739 0.446 RESID 45 (L): HA 5.586 5.586 5.161 0.425 RESID 45 (L): CA 53.741 53.741 54.656 -0.915 RESID 45 (L): CB 44.311 44.311 42.885 1.426 RESID 45 (L): H 8.684 8.684 8.248 0.436 RESID 46 (S): N 114.241 114.241 116.456 -2.215 RESID 46 (S): HA 4.595 4.595 4.498 0.097 RESID 46 (S): CA 57.466 57.466 57.421 0.045 RESID 46 (S): CB 65.844 65.844 65.254 0.590 RESID 46 (S): H 8.856 8.856 8.197 0.659 RESID 47 (L): N 120.302 120.302 123.946 -3.644 RESID 47 (L): HA 4.756 4.756 4.586 0.170 RESID 47 (L): CA 53.725 53.725 55.594 -1.869 RESID 47 (L): CB 43.078 43.078 42.866 0.212 RESID 47 (L): H 8.482 8.482 8.598 -0.116 RESID 48 (T): N 119.533 119.533 116.316 3.217 RESID 48 (T): HA 4.211 4.211 4.442 -0.231 RESID 48 (T): CA 63.095 63.095 61.810 1.285 RESID 48 (T): CB 69.170 69.170 69.392 -0.223 RESID 48 (T): H 8.472 8.472 8.380 0.092 RESID 49 (N): N 120.348 120.348 123.272 -2.924 RESID 49 (N): HA 4.511 4.511 4.427 0.084 RESID 49 (N): CA 53.577 53.577 54.645 -1.068 RESID 49 (N): CB 37.381 37.381 38.035 -0.654 RESID 49 (N): H 8.967 8.967 8.844 0.123 RESID 50 (Q): N 114.907 114.907 116.490 -1.583 RESID 50 (Q): HA 4.672 4.672 4.536 0.136 RESID 50 (Q): CA 54.515 54.515 55.237 -0.722 RESID 50 (Q): CB 34.947 34.947 32.043 2.904 RESID 50 (Q): H 7.207 7.207 8.140 -0.933 RESID 51 (V): N 112.350 112.350 115.841 -3.491 RESID 51 (V): HA 4.430 4.430 4.703 -0.273 RESID 51 (V): CA 59.441 59.441 60.007 -0.566 RESID 51 (V): CB 34.108 34.108 33.943 0.165 RESID 51 (V): H 7.575 7.575 8.041 -0.466 RESID 52 (F): N 119.853 119.853 117.678 2.175 RESID 52 (F): HA 4.422 4.422 4.772 -0.350 RESID 52 (F): CA 60.310 60.310 56.598 3.712 RESID 52 (F): CB 40.650 40.650 40.779 -0.129 RESID 52 (F): H 8.221 8.221 7.696 0.525 RESID 53 (I): N 116.505 116.505 114.190 2.315 RESID 53 (I): HA 4.688 4.688 4.397 0.291 RESID 53 (I): CA 59.582 59.582 60.338 -0.756 RESID 53 (I): CB 41.131 41.131 41.603 -0.472 RESID 53 (I): H 8.436 8.436 8.462 -0.026 RESID 54 (N): N 113.329 113.329 119.139 -5.810 RESID 54 (N): HA 4.351 4.351 4.436 -0.085 RESID 54 (N): CA 54.129 54.129 54.236 -0.107 RESID 54 (N): CB 37.453 37.453 38.026 -0.573 RESID 54 (N): H 8.889 8.889 9.180 -0.291 RESID 55 (G): N 107.928 107.928 102.461 5.467 RESID 55 (G): CA 46.132 46.132 45.707 0.425 RESID 55 (G): H 8.911 8.911 8.509 0.402 RESID 56 (E): N 119.227 119.227 120.880 -1.653 RESID 56 (E): HA 4.590 4.590 4.662 -0.072 RESID 56 (E): CA 55.616 55.616 57.026 -1.410 RESID 56 (E): CB 30.193 30.193 30.841 -0.648 RESID 56 (E): H 7.646 7.646 8.265 -0.619 RESID 57 (S): N 109.621 109.621 119.390 -9.769 RESID 57 (S): HA 2.577 2.577 4.689 -2.112 RESID 57 (S): CA 57.073 57.073 56.779 0.294 RESID 57 (S): CB 64.367 64.367 65.244 -0.877 RESID 57 (S): H 7.939 7.939 8.644 -0.705 RESID 58 (V): N 115.887 115.887 116.456 -0.569 RESID 58 (V): HA 5.488 5.488 5.226 0.262 RESID 58 (V): CA 57.914 57.914 59.883 -1.969 RESID 58 (V): CB 34.794 34.794 34.057 0.737 RESID 58 (V): H 7.721 7.721 8.161 -0.440 RESID 59 (Q): N 126.845 126.845 124.361 2.484 RESID 59 (Q): HA 4.669 4.669 4.698 -0.029 RESID 59 (Q): CA 53.560 53.560 53.503 0.057 RESID 59 (Q): CB 33.889 33.889 33.613 0.276 RESID 59 (Q): H 9.107 9.107 8.943 0.164 RESID 60 (S): N 119.479 119.479 120.600 -1.121 RESID 60 (S): HA 4.768 4.768 4.896 -0.128 RESID 60 (S): CA 58.438 58.438 57.934 0.504 RESID 60 (S): CB 63.484 63.484 63.093 0.391 RESID 60 (S): H 8.959 8.959 8.726 0.233 RESID 61 (G): N 113.757 113.757 111.029 2.728 RESID 61 (G): CA 44.893 44.893 45.520 -0.627 RESID 61 (G): H 8.287 8.287 8.360 -0.073 RESID 62 (G): N 108.329 108.329 107.826 0.503 RESID 62 (G): CA 43.932 43.932 44.453 -0.521 RESID 62 (G): H 7.868 7.868 7.457 0.411 RESID 63 (R): N 122.424 122.424 120.883 1.541 RESID 63 (R): HA 5.229 5.229 4.914 0.315 RESID 63 (R): CA 54.037 54.037 54.979 -0.942 RESID 63 (R): CB 31.849 31.849 31.366 0.483 RESID 63 (R): H 8.730 8.730 8.212 0.518 N HA C CA CB H RESID 3 (V): 7.392 -0.422 ----- 3.481 -3.079 0.070 RESID 4 (A): 4.554 0.101 ----- -0.521 0.099 0.103 RESID 5 (N): -0.998 0.092 ----- -0.930 -2.814 0.112 RESID 6 (I): 0.559 -0.104 ----- -2.054 -3.650 0.166 RESID 7 (L): 1.911 0.271 ----- -1.111 -0.233 -0.188 RESID 8 (N): -4.931 -0.088 ----- -1.054 0.252 -0.094 RESID 9 (I): 2.247 0.128 ----- 0.494 1.654 -0.062 RESID 10 (N): 1.756 0.163 ----- 0.287 -0.040 -0.953 RESID 11 (E): -1.921 -0.320 ----- 0.422 -0.841 0.131 RESID 12 (A): 0.555 -0.075 ----- -0.465 -1.004 -0.922 RESID 13 (V): -4.716 0.102 ----- -0.974 -0.022 -0.259 RESID 14 (I): -1.988 0.089 ----- 0.469 0.984 0.202 RESID 15 (A): 1.194 -0.273 ----- 1.136 0.370 0.159 RESID 16 (T): -0.138 0.326 ----- -0.931 -0.212 -0.094 RESID 17 (G): 0.407 ----- ----- 0.038 ----- 0.340 RESID 18 (C): 0.618 0.031 ----- -3.687 12.669 0.058 RESID 19 (V): 2.444 -0.556 ----- 0.307 -1.022 0.443 RESID 20 (P): ----- -0.554 ----- 0.017 -0.201 ----- RESID 21 (A): 6.191 -0.270 ----- 1.886 -1.071 0.041 RESID 22 (G): 1.330 ----- ----- 0.632 ----- -0.972 RESID 23 (G): 4.303 ----- ----- 0.185 ----- 0.709 RESID 24 (E): -1.133 0.262 ----- -1.104 2.006 -0.248 RESID 25 (L): 1.308 -0.062 ----- -0.734 2.439 0.303 RESID 26 (R): 3.527 0.179 ----- 0.035 -1.211 0.159 RESID 27 (I): 2.947 0.284 ----- 0.872 -0.133 0.518 RESID 28 (F): 3.294 -0.874 ----- 1.813 0.682 0.552 RESID 29 (V): -1.841 -0.438 ----- 0.733 -0.654 -0.064 RESID 30 (G): 0.610 ----- ----- 1.051 ----- 0.373 RESID 31 (S): ----- ----- ----- ----- ----- -0.378 RESID 32 (S): -2.592 0.188 ----- -0.120 0.897 -0.017 RESID 33 (H): -5.670 0.224 ----- -1.224 -1.765 -0.243 RESID 34 (S): -2.617 -0.383 ----- -1.200 0.340 -0.001 RESID 35 (Y): -3.136 0.250 ----- -1.837 0.620 -0.185 RESID 36 (L): 1.137 -0.211 ----- -1.031 -1.472 -0.650 RESID 37 (I): 4.759 0.217 ----- -1.925 -2.494 -0.503 RESID 38 (K): -1.176 -0.039 ----- -0.163 -1.176 -0.147 RESID 39 (A): -6.778 0.696 ----- -1.037 2.788 -0.292 RESID 40 (T): -7.042 0.308 ----- -0.893 2.185 0.732 RESID 41 (S): ----- ----- ----- ----- ----- -0.412 RESID 42 (S): -0.701 0.059 ----- -0.424 0.173 -0.152 RESID 43 (C): -6.183 0.187 ----- -5.888 6.705 -0.152 RESID 44 (G): -0.193 ----- ----- 1.036 ----- 0.053 RESID 45 (L): 0.446 0.425 ----- -0.915 1.426 0.436 RESID 46 (S): -2.215 0.097 ----- 0.045 0.590 0.659 RESID 47 (L): -3.644 0.170 ----- -1.869 0.212 -0.116 RESID 48 (T): 3.217 -0.231 ----- 1.285 -0.223 0.092 RESID 49 (N): -2.924 0.084 ----- -1.068 -0.654 0.123 RESID 50 (Q): -1.583 0.136 ----- -0.722 2.904 -0.933 RESID 51 (V): -3.491 -0.273 ----- -0.566 0.165 -0.466 RESID 52 (F): 2.175 -0.350 ----- 3.712 -0.129 0.525 RESID 53 (I): 2.315 0.291 ----- -0.756 -0.472 -0.026 RESID 54 (N): -5.810 -0.085 ----- -0.107 -0.573 -0.291 RESID 55 (G): 5.467 ----- ----- 0.425 ----- 0.402 RESID 56 (E): -1.653 -0.072 ----- -1.410 -0.648 -0.619 RESID 57 (S): -9.769 -2.112 ----- 0.294 -0.877 -0.705 RESID 58 (V): -0.569 0.262 ----- -1.969 0.737 -0.440 RESID 59 (Q): 2.484 -0.029 ----- 0.057 0.276 0.164 RESID 60 (S): -1.121 -0.128 ----- 0.504 0.391 0.233 RESID 61 (G): 2.728 ----- ----- -0.627 ----- -0.073 RESID 62 (G): 0.503 ----- ----- -0.521 ----- 0.411 RESID 63 (R): 1.541 0.315 ----- -0.942 0.483 0.518 DATA CS_STAT_INFO N RMS: 3.479 ppm Count: 59 Average Difference: 0.163 +/- 3.505 ppm DATA CS_STAT_INFO HA RMS: 0.424 ppm Count: 68 Average Difference: 0.024 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 60 Average Difference: 0.401 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 2.577 ppm Count: 52 Average Difference: -0.429 +/- 2.566 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 61 Average Difference: 0.031 +/- 0.414 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 119.737 119.737 119.019 0.718 RESID 2 (C): HA 5.082 5.082 5.160 -0.078 RESID 2 (C): CA 53.264 53.264 57.944 -4.680 RESID 2 (C): CB 39.218 39.218 31.595 7.623 RESID 2 (C): H 9.003 9.003 8.498 0.505 RESID 3 (V): N 126.716 126.716 120.192 6.524 RESID 3 (V): HA 4.177 4.177 4.509 -0.332 RESID 3 (V): CA 64.132 64.132 61.065 3.067 RESID 3 (V): CB 31.608 31.608 35.107 -3.499 RESID 3 (V): H 8.647 8.647 8.455 0.192 RESID 4 (A): N 134.327 134.327 129.956 4.371 RESID 4 (A): HA 4.773 4.773 4.798 -0.025 RESID 4 (A): CA 49.964 49.964 50.198 -0.234 RESID 4 (A): CB 22.047 22.047 21.772 0.275 RESID 4 (A): H 9.282 9.282 9.070 0.212 RESID 5 (N): N 119.560 119.560 120.621 -1.061 RESID 5 (N): HA 5.516 5.516 5.345 0.171 RESID 5 (N): CA 50.853 50.853 51.784 -0.931 RESID 5 (N): CB 40.194 40.194 42.837 -2.643 RESID 5 (N): H 8.760 8.760 8.574 0.186 RESID 6 (I): N 123.118 123.118 122.520 0.598 RESID 6 (I): HA 4.961 4.961 4.843 0.118 RESID 6 (I): CA 57.398 57.398 59.580 -2.182 RESID 6 (I): CB 35.561 35.561 38.762 -3.201 RESID 6 (I): H 9.093 9.093 8.845 0.248 RESID 7 (L): N 128.607 128.607 125.536 3.071 RESID 7 (L): HA 5.399 5.399 5.063 0.336 RESID 7 (L): CA 52.382 52.382 53.413 -1.031 RESID 7 (L): CB 44.218 44.218 44.791 -0.573 RESID 7 (L): H 8.896 8.896 9.088 -0.192 RESID 8 (N): N 114.552 114.552 119.096 -4.544 RESID 8 (N): HA 4.847 4.847 4.860 -0.013 RESID 8 (N): CA 50.359 50.359 51.588 -1.229 RESID 8 (N): CB 39.476 39.476 39.157 0.319 RESID 8 (N): H 8.341 8.341 8.422 -0.081 RESID 9 (I): N 120.261 120.261 118.966 1.295 RESID 9 (I): HA 4.013 4.013 4.023 -0.010 RESID 9 (I): CA 63.509 63.509 62.908 0.601 RESID 9 (I): CB 38.538 38.538 38.088 0.450 RESID 9 (I): H 8.713 8.713 8.565 0.148 RESID 10 (N): N 117.798 117.798 116.801 0.997 RESID 10 (N): HA 4.897 4.897 4.785 0.112 RESID 10 (N): CA 52.939 52.939 53.198 -0.259 RESID 10 (N): CB 38.741 38.741 39.200 -0.459 RESID 10 (N): H 7.242 7.242 8.109 -0.867 RESID 11 (E): N 112.166 112.166 114.399 -2.233 RESID 11 (E): HA 3.548 3.548 3.856 -0.308 RESID 11 (E): CA 58.111 58.111 57.484 0.627 RESID 11 (E): CB 25.932 25.932 26.890 -0.958 RESID 11 (E): H 8.242 8.242 8.162 0.080 RESID 12 (A): N 121.641 121.641 121.538 0.103 RESID 12 (A): HA 4.502 4.502 4.532 -0.030 RESID 12 (A): CA 50.413 50.413 50.892 -0.478 RESID 12 (A): CB 19.623 19.623 20.164 -0.541 RESID 12 (A): H 7.798 7.798 8.775 -0.977 RESID 13 (V): N 121.315 121.315 126.552 -5.237 RESID 13 (V): HA 4.076 4.076 4.005 0.071 RESID 13 (V): CA 63.484 63.484 64.535 -1.051 RESID 13 (V): CB 31.277 31.277 30.696 0.581 RESID 13 (V): H 8.512 8.512 8.778 -0.266 RESID 14 (I): N 121.921 121.921 123.095 -1.174 RESID 14 (I): HA 4.635 4.635 4.544 0.091 RESID 14 (I): CA 61.188 61.188 60.745 0.443 RESID 14 (I): CB 39.644 39.644 38.879 0.765 RESID 14 (I): H 9.293 9.293 9.096 0.197 RESID 15 (A): N 123.193 123.193 122.846 0.347 RESID 15 (A): HA 4.624 4.624 4.785 -0.161 RESID 15 (A): CA 52.546 52.546 51.248 1.298 RESID 15 (A): CB 22.693 22.693 21.918 0.775 RESID 15 (A): H 7.941 7.941 7.815 0.126 RESID 16 (T): N 114.723 114.723 111.819 2.904 RESID 16 (T): HA 5.738 5.738 5.517 0.221 RESID 16 (T): CA 60.046 60.046 59.613 0.433 RESID 16 (T): CB 70.929 70.929 71.943 -1.014 RESID 16 (T): H 8.582 8.582 8.358 0.224 RESID 17 (G): N 111.166 111.166 108.406 2.760 RESID 17 (G): CA 45.095 45.095 45.189 -0.094 RESID 17 (G): H 8.576 8.576 8.309 0.267 RESID 18 (C): N 121.493 121.493 120.652 0.841 RESID 18 (C): HA 4.930 4.930 4.915 0.015 RESID 18 (C): CA 53.999 53.999 58.066 -4.067 RESID 18 (C): CB 39.899 39.899 28.662 11.237 RESID 18 (C): H 8.622 8.622 8.528 0.094 RESID 19 (V): N 131.185 131.185 126.806 4.379 RESID 19 (V): HA 4.019 4.019 4.593 -0.574 RESID 19 (V): CA 59.537 59.537 58.724 0.813 RESID 19 (V): CB 33.825 33.825 33.602 0.223 RESID 19 (V): H 9.414 9.414 9.042 0.372 RESID 20 (P): HA 4.012 4.012 4.541 -0.529 RESID 20 (P): CA 62.492 62.492 62.097 0.395 RESID 20 (P): CB 31.931 31.931 32.136 -0.205 RESID 21 (A): N 127.518 127.518 124.394 3.124 RESID 21 (A): HA 3.907 3.907 3.907 0.000 RESID 21 (A): CA 53.558 53.558 53.183 0.375 RESID 21 (A): CB 17.717 17.717 18.855 -1.138 RESID 21 (A): H 8.147 8.147 8.362 -0.215 RESID 22 (G): N 114.819 114.819 111.379 3.440 RESID 22 (G): CA 46.038 46.038 45.741 0.297 RESID 22 (G): H 7.292 7.292 8.475 -1.183 RESID 23 (G): N 111.300 111.300 107.706 3.594 RESID 23 (G): CA 44.366 44.366 43.838 0.528 RESID 23 (G): H 8.204 8.204 8.080 0.124 RESID 24 (E): N 116.771 116.771 118.638 -1.867 RESID 24 (E): HA 5.594 5.594 4.907 0.687 RESID 24 (E): CA 53.749 53.749 55.380 -1.631 RESID 24 (E): CB 35.193 35.193 32.478 2.715 RESID 24 (E): H 8.131 8.131 8.156 -0.025 RESID 25 (L): N 121.029 121.029 122.742 -1.713 RESID 25 (L): HA 4.465 4.465 4.734 -0.269 RESID 25 (L): CA 54.586 54.586 53.840 0.746 RESID 25 (L): CB 49.054 49.054 46.824 2.230 RESID 25 (L): H 8.899 8.899 8.886 0.013 RESID 26 (R): N 128.131 128.131 123.800 4.331 RESID 26 (R): HA 4.864 4.864 4.633 0.231 RESID 26 (R): CA 55.359 55.359 55.859 -0.500 RESID 26 (R): CB 29.623 29.623 30.648 -1.024 RESID 26 (R): H 8.604 8.604 8.572 0.032 RESID 27 (I): N 129.246 129.246 126.471 2.775 RESID 27 (I): HA 4.202 4.202 4.144 0.058 RESID 27 (I): CA 60.765 60.765 60.058 0.707 RESID 27 (I): CB 40.383 40.383 40.540 -0.157 RESID 27 (I): H 9.029 9.029 8.531 0.498 RESID 28 (F): N 127.383 127.383 124.302 3.081 RESID 28 (F): HA 3.968 3.968 5.060 -1.092 RESID 28 (F): CA 58.921 58.921 55.776 3.145 RESID 28 (F): CB 39.444 39.444 39.382 0.062 RESID 28 (F): H 8.885 8.885 7.678 1.207 RESID 29 (V): N 124.164 124.164 126.026 -1.862 RESID 29 (V): HA 3.887 3.887 4.489 -0.602 RESID 29 (V): CA 61.099 61.099 60.550 0.548 RESID 29 (V): CB 30.194 30.194 31.775 -1.581 RESID 29 (V): H 8.396 8.396 8.309 0.087 RESID 30 (G): N 113.336 113.336 114.656 -1.320 RESID 30 (G): CA 46.252 46.252 45.358 0.893 RESID 30 (G): H 8.376 8.376 8.163 0.213 RESID 31 (S): H 8.290 8.290 8.769 -0.479 RESID 32 (S): N 114.602 114.602 115.727 -1.125 RESID 32 (S): HA 4.572 4.572 4.589 -0.017 RESID 32 (S): CA 59.632 59.632 58.626 1.006 RESID 32 (S): CB 64.882 64.882 64.272 0.610 RESID 32 (S): H 8.344 8.344 8.281 0.063 RESID 33 (H): N 114.790 114.790 120.449 -5.659 RESID 33 (H): HA 4.881 4.881 4.676 0.205 RESID 33 (H): CA 55.139 55.139 55.703 -0.564 RESID 33 (H): CB 29.454 29.454 31.657 -2.203 RESID 33 (H): H 7.586 7.586 7.990 -0.404 RESID 34 (S): N 112.452 112.452 119.885 -7.433 RESID 34 (S): HA 4.651 4.651 5.240 -0.589 RESID 34 (S): CA 56.296 56.296 57.200 -0.904 RESID 34 (S): CB 66.406 66.406 66.328 0.078 RESID 34 (S): H 8.169 8.169 8.331 -0.162 RESID 35 (Y): N 116.118 116.118 120.408 -4.290 RESID 35 (Y): HA 5.047 5.047 4.909 0.138 RESID 35 (Y): CA 55.601 55.601 57.382 -1.781 RESID 35 (Y): CB 43.070 43.070 42.237 0.833 RESID 35 (Y): H 8.493 8.493 8.899 -0.406 RESID 36 (L): N 125.430 125.430 126.509 -1.079 RESID 36 (L): HA 4.565 4.565 4.795 -0.230 RESID 36 (L): CA 53.796 53.796 55.068 -1.272 RESID 36 (L): CB 41.810 41.810 43.294 -1.484 RESID 36 (L): H 8.476 8.476 8.970 -0.494 RESID 37 (I): N 129.763 129.763 126.916 2.847 RESID 37 (I): HA 4.607 4.607 4.403 0.204 RESID 37 (I): CA 57.337 57.337 59.151 -1.815 RESID 37 (I): CB 37.601 37.601 38.853 -1.252 RESID 37 (I): H 8.512 8.512 9.188 -0.676 RESID 38 (K): N 125.927 125.927 128.094 -2.167 RESID 38 (K): HA 4.958 4.958 4.902 0.056 RESID 38 (K): CA 54.054 54.054 54.647 -0.593 RESID 38 (K): CB 34.807 34.807 35.197 -0.390 RESID 38 (K): H 8.849 8.849 8.947 -0.098 RESID 39 (A): N 124.260 124.260 130.632 -6.372 RESID 39 (A): HA 5.671 5.671 5.260 0.411 RESID 39 (A): CA 49.202 49.202 50.319 -1.117 RESID 39 (A): CB 23.170 23.170 21.259 1.911 RESID 39 (A): H 8.498 8.498 8.632 -0.134 RESID 40 (T): N 112.492 112.492 117.162 -4.670 RESID 40 (T): HA 4.651 4.651 4.591 0.060 RESID 40 (T): CA 60.482 60.482 60.009 0.473 RESID 40 (T): CB 71.335 71.335 69.844 1.492 RESID 40 (T): H 8.996 8.996 8.152 0.844 RESID 41 (S): H 8.288 8.288 8.678 -0.391 RESID 42 (S): N 113.261 113.261 114.073 -0.812 RESID 42 (S): HA 4.636 4.636 4.612 0.024 RESID 42 (S): CA 57.101 57.101 57.773 -0.671 RESID 42 (S): CB 62.842 62.842 62.957 -0.115 RESID 42 (S): H 7.629 7.629 7.758 -0.129 RESID 43 (C): N 111.527 111.527 118.714 -7.187 RESID 43 (C): HA 4.311 4.311 4.140 0.171 RESID 43 (C): CA 54.093 54.093 59.238 -5.145 RESID 43 (C): CB 32.030 32.030 25.549 6.481 RESID 43 (C): H 8.008 8.008 8.335 -0.327 RESID 44 (G): N 107.262 107.262 107.103 0.159 RESID 44 (G): CA 45.585 45.585 44.572 1.014 RESID 44 (G): H 8.222 8.222 8.201 0.021 RESID 45 (L): N 127.185 127.185 125.501 1.684 RESID 45 (L): HA 5.586 5.586 5.297 0.289 RESID 45 (L): CA 53.741 53.741 54.601 -0.860 RESID 45 (L): CB 44.311 44.311 43.206 1.105 RESID 45 (L): H 8.684 8.684 8.427 0.257 RESID 46 (S): N 114.241 114.241 114.016 0.225 RESID 46 (S): HA 4.595 4.595 4.547 0.048 RESID 46 (S): CA 57.466 57.466 57.662 -0.196 RESID 46 (S): CB 65.844 65.844 64.759 1.085 RESID 46 (S): H 8.856 8.856 8.214 0.642 RESID 47 (L): N 120.302 120.302 124.561 -4.259 RESID 47 (L): HA 4.756 4.756 4.681 0.075 RESID 47 (L): CA 53.725 53.725 55.339 -1.614 RESID 47 (L): CB 43.078 43.078 43.126 -0.048 RESID 47 (L): H 8.482 8.482 8.654 -0.172 RESID 48 (T): N 119.533 119.533 118.967 0.566 RESID 48 (T): HA 4.211 4.211 4.403 -0.192 RESID 48 (T): CA 63.095 63.095 62.327 0.768 RESID 48 (T): CB 69.170 69.170 68.374 0.796 RESID 48 (T): H 8.472 8.472 8.686 -0.214 RESID 49 (N): N 120.348 120.348 121.299 -0.951 RESID 49 (N): HA 4.511 4.511 4.526 -0.015 RESID 49 (N): CA 53.577 53.577 54.365 -0.788 RESID 49 (N): CB 37.381 37.381 38.041 -0.660 RESID 49 (N): H 8.967 8.967 8.578 0.389 RESID 50 (Q): N 114.907 114.907 117.369 -2.462 RESID 50 (Q): HA 4.672 4.672 4.496 0.176 RESID 50 (Q): CA 54.515 54.515 55.064 -0.549 RESID 50 (Q): CB 34.947 34.947 31.463 3.484 RESID 50 (Q): H 7.207 7.207 8.098 -0.891 RESID 51 (V): N 112.350 112.350 115.651 -3.301 RESID 51 (V): HA 4.430 4.430 4.596 -0.166 RESID 51 (V): CA 59.441 59.441 59.344 0.097 RESID 51 (V): CB 34.108 34.108 33.717 0.391 RESID 51 (V): H 7.575 7.575 8.196 -0.621 RESID 52 (F): N 119.853 119.853 116.091 3.762 RESID 52 (F): HA 4.422 4.422 4.915 -0.493 RESID 52 (F): CA 60.310 60.310 56.069 4.241 RESID 52 (F): CB 40.650 40.650 40.756 -0.106 RESID 52 (F): H 8.221 8.221 7.828 0.393 RESID 53 (I): N 116.505 116.505 114.420 2.085 RESID 53 (I): HA 4.688 4.688 4.269 0.419 RESID 53 (I): CA 59.582 59.582 60.130 -0.548 RESID 53 (I): CB 41.131 41.131 41.148 -0.017 RESID 53 (I): H 8.436 8.436 7.873 0.563 RESID 54 (N): N 113.329 113.329 118.713 -5.384 RESID 54 (N): HA 4.351 4.351 4.452 -0.101 RESID 54 (N): CA 54.129 54.129 53.965 0.164 RESID 54 (N): CB 37.453 37.453 37.669 -0.216 RESID 54 (N): H 8.889 8.889 9.099 -0.210 RESID 55 (G): N 107.928 107.928 100.700 7.228 RESID 55 (G): CA 46.132 46.132 45.638 0.494 RESID 55 (G): H 8.911 8.911 8.525 0.386 RESID 56 (E): N 119.227 119.227 120.725 -1.498 RESID 56 (E): HA 4.590 4.590 4.968 -0.378 RESID 56 (E): CA 55.616 55.616 56.183 -0.567 RESID 56 (E): CB 30.193 30.193 31.573 -1.380 RESID 56 (E): H 7.646 7.646 8.255 -0.609 RESID 57 (S): N 109.621 109.621 119.563 -9.942 RESID 57 (S): HA 2.577 2.577 4.456 -1.879 RESID 57 (S): CA 57.073 57.073 56.984 0.089 RESID 57 (S): CB 64.367 64.367 65.341 -0.974 RESID 57 (S): H 7.939 7.939 8.487 -0.548 RESID 58 (V): N 115.887 115.887 121.079 -5.192 RESID 58 (V): HA 5.488 5.488 5.082 0.406 RESID 58 (V): CA 57.914 57.914 59.958 -2.044 RESID 58 (V): CB 34.794 34.794 34.341 0.453 RESID 58 (V): H 7.721 7.721 8.266 -0.545 RESID 59 (Q): N 126.845 126.845 124.417 2.428 RESID 59 (Q): HA 4.669 4.669 4.543 0.126 RESID 59 (Q): CA 53.560 53.560 53.934 -0.373 RESID 59 (Q): CB 33.889 33.889 32.972 0.917 RESID 59 (Q): H 9.107 9.107 8.832 0.275 RESID 60 (S): N 119.479 119.479 117.607 1.872 RESID 60 (S): HA 4.768 4.768 4.796 -0.028 RESID 60 (S): CA 58.438 58.438 58.589 -0.151 RESID 60 (S): CB 63.484 63.484 63.370 0.114 RESID 60 (S): H 8.959 8.959 8.542 0.417 RESID 61 (G): N 113.757 113.757 113.854 -0.097 RESID 61 (G): CA 44.893 44.893 44.687 0.206 RESID 61 (G): H 8.287 8.287 8.386 -0.099 RESID 62 (G): N 108.329 108.329 107.542 0.787 RESID 62 (G): CA 43.932 43.932 44.391 -0.459 RESID 62 (G): H 7.868 7.868 7.439 0.429 RESID 63 (R): N 122.424 122.424 120.239 2.185 RESID 63 (R): HA 5.229 5.229 4.681 0.548 RESID 63 (R): CA 54.037 54.037 55.340 -1.303 RESID 63 (R): CB 31.849 31.849 32.330 -0.481 RESID 63 (R): H 8.730 8.730 8.283 0.447 N HA C CA CB H RESID 3 (V): 6.524 -0.332 ----- 3.067 -3.499 0.192 RESID 4 (A): 4.371 -0.025 ----- -0.234 0.275 0.212 RESID 5 (N): -1.061 0.171 ----- -0.931 -2.643 0.186 RESID 6 (I): 0.598 0.118 ----- -2.182 -3.201 0.248 RESID 7 (L): 3.071 0.336 ----- -1.031 -0.573 -0.192 RESID 8 (N): -4.544 -0.013 ----- -1.229 0.319 -0.081 RESID 9 (I): 1.295 -0.010 ----- 0.601 0.450 0.148 RESID 10 (N): 0.997 0.112 ----- -0.259 -0.459 -0.867 RESID 11 (E): -2.233 -0.308 ----- 0.627 -0.958 0.080 RESID 12 (A): 0.103 -0.030 ----- -0.478 -0.541 -0.977 RESID 13 (V): -5.237 0.071 ----- -1.051 0.581 -0.266 RESID 14 (I): -1.174 0.091 ----- 0.443 0.765 0.197 RESID 15 (A): 0.347 -0.161 ----- 1.298 0.775 0.126 RESID 16 (T): 2.904 0.221 ----- 0.433 -1.014 0.224 RESID 17 (G): 2.760 ----- ----- -0.094 ----- 0.267 RESID 18 (C): 0.841 0.015 ----- -4.067 11.237 0.094 RESID 19 (V): 4.379 -0.574 ----- 0.813 0.223 0.372 RESID 20 (P): ----- -0.529 ----- 0.395 -0.205 ----- RESID 21 (A): 3.124 0.000 ----- 0.375 -1.138 -0.215 RESID 22 (G): 3.440 ----- ----- 0.297 ----- -1.183 RESID 23 (G): 3.594 ----- ----- 0.528 ----- 0.124 RESID 24 (E): -1.867 0.687 ----- -1.631 2.715 -0.025 RESID 25 (L): -1.713 -0.269 ----- 0.746 2.230 0.013 RESID 26 (R): 4.331 0.231 ----- -0.500 -1.024 0.032 RESID 27 (I): 2.775 0.058 ----- 0.707 -0.157 0.498 RESID 28 (F): 3.081 -1.092 ----- 3.145 0.062 1.207 RESID 29 (V): -1.862 -0.602 ----- 0.548 -1.581 0.087 RESID 30 (G): -1.320 ----- ----- 0.893 ----- 0.213 RESID 31 (S): ----- ----- ----- ----- ----- -0.479 RESID 32 (S): -1.125 -0.017 ----- 1.006 0.610 0.063 RESID 33 (H): -5.659 0.205 ----- -0.564 -2.203 -0.404 RESID 34 (S): -7.433 -0.589 ----- -0.904 0.078 -0.162 RESID 35 (Y): -4.290 0.138 ----- -1.781 0.833 -0.406 RESID 36 (L): -1.079 -0.230 ----- -1.272 -1.484 -0.494 RESID 37 (I): 2.847 0.204 ----- -1.815 -1.252 -0.676 RESID 38 (K): -2.167 0.056 ----- -0.593 -0.390 -0.098 RESID 39 (A): -6.372 0.411 ----- -1.117 1.911 -0.134 RESID 40 (T): -4.670 0.060 ----- 0.473 1.492 0.844 RESID 41 (S): ----- ----- ----- ----- ----- -0.391 RESID 42 (S): -0.812 0.024 ----- -0.671 -0.115 -0.129 RESID 43 (C): -7.187 0.171 ----- -5.145 6.481 -0.327 RESID 44 (G): 0.159 ----- ----- 1.014 ----- 0.021 RESID 45 (L): 1.684 0.289 ----- -0.860 1.105 0.257 RESID 46 (S): 0.225 0.048 ----- -0.196 1.085 0.642 RESID 47 (L): -4.259 0.075 ----- -1.614 -0.048 -0.172 RESID 48 (T): 0.566 -0.192 ----- 0.768 0.796 -0.214 RESID 49 (N): -0.951 -0.015 ----- -0.788 -0.660 0.389 RESID 50 (Q): -2.462 0.176 ----- -0.549 3.484 -0.891 RESID 51 (V): -3.301 -0.166 ----- 0.097 0.391 -0.621 RESID 52 (F): 3.762 -0.493 ----- 4.241 -0.106 0.393 RESID 53 (I): 2.085 0.419 ----- -0.548 -0.017 0.563 RESID 54 (N): -5.384 -0.101 ----- 0.164 -0.216 -0.210 RESID 55 (G): 7.228 ----- ----- 0.494 ----- 0.386 RESID 56 (E): -1.498 -0.378 ----- -0.567 -1.380 -0.609 RESID 57 (S): -9.942 -1.879 ----- 0.089 -0.974 -0.548 RESID 58 (V): -5.192 0.406 ----- -2.044 0.453 -0.545 RESID 59 (Q): 2.428 0.126 ----- -0.373 0.917 0.275 RESID 60 (S): 1.872 -0.028 ----- -0.151 0.114 0.417 RESID 61 (G): -0.097 ----- ----- 0.206 ----- -0.099 RESID 62 (G): 0.787 ----- ----- -0.459 ----- 0.429 RESID 63 (R): 2.185 0.548 ----- -1.303 -0.481 0.447 DATA CS_STAT_INFO N RMS: 3.603 ppm Count: 59 Average Difference: 0.336 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 68 Average Difference: 0.035 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 60 Average Difference: 0.304 +/- 1.547 ppm DATA CS_STAT_INFO CB RMS: 2.456 ppm Count: 52 Average Difference: -0.398 +/- 2.447 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 61 Average Difference: 0.021 +/- 0.452 ppm