For BMRB entry 18205: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 122.226 -0.267 RESID 28 (I): CA 60.071 60.071 61.028 -0.957 RESID 28 (I): CB 36.210 36.210 38.511 -2.301 RESID 29 (R): N 127.240 127.240 126.905 0.335 RESID 29 (R): CA 52.419 52.419 55.149 -2.730 RESID 29 (R): CB 29.075 29.075 31.797 -2.722 RESID 30 (K): N 120.323 120.323 122.801 -2.478 RESID 30 (K): CA 52.616 52.616 55.913 -3.297 RESID 30 (K): CB 31.532 31.532 33.940 -2.408 RESID 31 (V): N 125.472 125.472 124.092 1.380 RESID 31 (V): CA 58.956 58.956 61.225 -2.269 RESID 31 (V): CB 34.058 34.058 32.911 1.147 RESID 32 (L): N 128.344 128.344 126.796 1.548 RESID 32 (L): CA 51.517 51.517 55.037 -3.520 RESID 32 (L): CB 41.460 41.460 43.248 -1.788 RESID 33 (L): N 127.285 127.285 126.733 0.552 RESID 33 (L): CA 52.288 52.288 54.515 -2.227 RESID 33 (L): CB 43.190 43.190 42.933 0.257 RESID 34 (L): N 125.280 125.280 126.821 -1.541 RESID 34 (L): CA 51.585 51.585 54.405 -2.820 RESID 34 (L): CB 41.323 41.323 43.249 -1.926 RESID 35 (K): N 123.438 123.438 121.999 1.439 RESID 35 (K): CA 52.071 52.071 55.924 -3.853 RESID 35 (K): CB 33.892 33.892 34.345 -0.453 RESID 36 (E): N 125.677 125.677 122.602 3.075 RESID 36 (E): CA 53.582 53.582 55.601 -2.019 RESID 38 (H): CA 53.922 53.922 58.087 -4.165 RESID 38 (H): CB 28.061 28.061 29.645 -1.585 RESID 39 (E): N 120.209 120.209 117.629 2.580 RESID 39 (E): CA 52.726 52.726 57.769 -5.043 RESID 39 (E): CB 30.445 30.445 28.715 1.730 RESID 40 (G): N 108.547 108.547 108.184 0.363 RESID 40 (G): CA 41.510 41.510 45.225 -3.715 RESID 41 (L): CA 55.039 55.039 56.212 -1.173 RESID 41 (L): CB 41.972 41.972 42.373 -0.401 RESID 43 (I): CA 56.373 56.373 60.291 -3.918 RESID 43 (I): CB 40.222 40.222 40.309 -0.087 RESID 44 (S): N 117.527 117.527 121.589 -4.062 RESID 44 (S): CA 55.141 55.141 57.665 -2.524 RESID 45 (I): N 116.121 116.121 121.500 -5.379 RESID 45 (I): CA 56.487 56.487 60.516 -4.029 RESID 45 (I): CB 40.757 40.757 40.180 0.577 RESID 46 (T): N 115.974 115.974 116.116 -0.142 RESID 46 (T): CA 56.999 56.999 62.387 -5.388 RESID 46 (T): CB 69.003 69.003 70.211 -1.208 RESID 47 (G): N 107.491 107.491 109.582 -2.091 RESID 47 (G): CA 42.890 42.890 45.318 -2.428 RESID 48 (G): N 106.552 106.552 107.950 -1.398 RESID 48 (G): CA 41.819 41.819 45.535 -3.716 RESID 49 (K): N 120.570 120.570 120.667 -0.097 RESID 49 (K): CA 57.163 57.163 57.571 -0.408 RESID 49 (K): CB 31.166 31.166 32.726 -1.560 RESID 50 (E): CA 56.742 56.742 57.269 -0.527 RESID 50 (E): CB 25.707 25.707 29.615 -3.908 RESID 51 (H): N 118.188 118.188 118.223 -0.035 RESID 51 (H): CA 53.198 53.198 56.415 -3.217 RESID 51 (H): CB 30.349 30.349 30.726 -0.377 RESID 52 (G): N 107.553 107.553 110.800 -3.247 RESID 52 (G): CA 43.849 43.849 46.048 -2.199 RESID 53 (V): N 112.183 112.183 116.367 -4.184 RESID 53 (V): CA 56.056 56.056 60.041 -3.985 RESID 53 (V): CB 32.061 32.061 34.334 -2.273 RESID 54 (P): CA 59.991 59.991 62.503 -2.512 RESID 54 (P): CB 30.505 30.505 32.112 -1.607 RESID 55 (I): N 118.060 118.060 122.701 -4.641 RESID 55 (I): CA 56.840 56.840 61.426 -4.586 RESID 55 (I): CB 32.341 32.341 36.404 -4.063 RESID 56 (L): N 128.674 128.674 128.505 0.169 RESID 56 (L): CA 50.633 50.633 54.250 -3.617 RESID 56 (L): CB 43.818 43.818 43.421 0.397 RESID 57 (I): N 119.781 119.781 122.135 -2.354 RESID 57 (I): CA 60.895 60.895 62.264 -1.369 RESID 57 (I): CB 34.806 34.806 38.492 -3.686 RESID 58 (S): N 125.216 125.216 119.004 6.212 RESID 58 (S): CA 56.128 56.128 57.861 -1.734 RESID 58 (S): CB 62.471 62.471 63.571 -1.100 RESID 59 (E): N 119.507 119.507 121.587 -2.080 RESID 59 (E): CA 54.405 54.405 56.057 -1.652 RESID 59 (E): CB 32.308 32.308 30.834 1.474 RESID 60 (I): N 123.253 123.253 125.084 -1.831 RESID 60 (I): CA 56.995 56.995 60.548 -3.553 RESID 60 (I): CB 36.345 36.345 38.923 -2.578 RESID 61 (H): N 127.960 127.960 125.687 2.273 RESID 61 (H): CA 51.619 51.619 54.673 -3.054 RESID 61 (H): CB 28.154 28.154 30.104 -1.950 RESID 62 (P): CA 61.825 61.825 63.705 -1.880 RESID 62 (P): CB 29.757 29.757 32.157 -2.400 RESID 63 (G): N 113.000 113.000 109.633 3.367 RESID 63 (G): CA 43.396 43.396 45.623 -2.227 RESID 64 (Q): N 120.180 120.180 119.226 0.954 RESID 64 (Q): CA 53.359 53.359 53.965 -0.606 RESID 65 (P): CA 66.193 66.193 65.157 1.036 RESID 65 (P): CB 29.663 29.663 31.701 -2.038 RESID 66 (A): N 118.252 118.252 120.918 -2.666 RESID 66 (A): CA 53.000 53.000 53.585 -0.585 RESID 66 (A): CB 16.724 16.724 18.387 -1.663 RESID 67 (D): N 122.174 122.174 118.704 3.470 RESID 67 (D): CA 54.295 54.295 54.311 -0.016 RESID 67 (D): CB 40.741 40.741 40.953 -0.212 RESID 68 (R): N 114.787 114.787 119.664 -4.877 RESID 68 (R): CA 57.101 57.101 56.757 0.344 RESID 68 (R): CB 28.636 28.636 29.887 -1.251 RESID 69 (C): N 113.352 113.352 120.313 -6.961 RESID 69 (C): CA 57.520 57.520 59.233 -1.713 RESID 69 (C): CB 25.385 25.385 26.733 -1.348 RESID 70 (G): N 108.658 108.658 109.820 -1.162 RESID 70 (G): CA 44.152 44.152 45.650 -1.498 RESID 71 (G): N 105.700 105.700 107.415 -1.715 RESID 71 (G): CA 42.611 42.611 44.685 -2.074 RESID 72 (L): N 118.948 118.948 122.927 -3.979 RESID 72 (L): CA 50.572 50.572 53.490 -2.918 RESID 72 (L): CB 43.132 43.132 42.968 0.164 RESID 73 (H): N 120.035 120.035 118.980 1.055 RESID 73 (H): CA 52.157 52.157 55.086 -2.929 RESID 73 (H): CB 30.667 30.667 30.673 -0.006 RESID 74 (V): N 121.892 121.892 122.380 -0.488 RESID 74 (V): CA 63.204 63.204 64.500 -1.296 RESID 74 (V): CB 28.886 28.886 32.386 -3.500 RESID 75 (G): N 116.308 116.308 112.062 4.246 RESID 75 (G): CA 42.400 42.400 45.362 -2.962 RESID 76 (D): N 119.933 119.933 121.771 -1.838 RESID 76 (D): CA 53.443 53.443 54.621 -1.178 RESID 76 (D): CB 39.744 39.744 42.388 -2.644 RESID 77 (A): N 122.682 122.682 126.339 -3.657 RESID 77 (A): CA 47.525 47.525 51.558 -4.033 RESID 77 (A): CB 17.679 17.679 19.537 -1.858 RESID 78 (I): N 119.564 119.564 123.861 -4.297 RESID 78 (I): CA 58.888 58.888 60.904 -2.015 RESID 78 (I): CB 35.712 35.712 39.814 -4.102 RESID 79 (L): N 126.215 126.215 126.889 -0.674 RESID 79 (L): CA 53.417 53.417 54.874 -1.457 RESID 79 (L): CB 39.430 39.430 41.632 -2.201 RESID 80 (A): N 116.961 116.961 123.211 -6.250 RESID 80 (A): CA 49.619 49.619 51.615 -1.996 RESID 80 (A): CB 20.198 20.198 21.055 -0.857 RESID 81 (V): N 115.533 115.533 121.459 -5.926 RESID 81 (V): CA 56.150 56.150 62.078 -5.928 RESID 81 (V): CB 32.135 32.135 33.417 -1.282 RESID 82 (N): N 126.719 126.719 119.710 7.009 RESID 82 (N): CA 51.274 51.274 54.671 -3.397 RESID 82 (N): CB 35.078 35.078 37.226 -2.148 RESID 83 (G): N 102.614 102.614 106.969 -4.355 RESID 83 (G): CA 43.097 43.097 45.056 -1.959 RESID 84 (V): N 124.896 124.896 119.274 5.622 RESID 84 (V): CA 60.305 60.305 64.224 -3.919 RESID 84 (V): CB 28.838 28.838 30.603 -1.765 RESID 85 (N): N 125.676 125.676 125.165 0.511 RESID 85 (N): CA 51.954 51.954 52.488 -0.534 RESID 85 (N): CB 36.594 36.594 39.918 -3.324 RESID 86 (L): N 126.803 126.803 123.091 3.712 RESID 86 (L): CA 51.655 51.655 54.162 -2.507 RESID 86 (L): CB 41.020 41.020 42.614 -1.594 RESID 87 (R): N 122.878 122.878 123.005 -0.127 RESID 87 (R): CA 56.596 56.596 55.944 0.652 RESID 88 (D): N 117.719 117.719 122.699 -4.980 RESID 88 (D): CA 51.537 51.537 53.868 -2.331 RESID 88 (D): CB 39.076 39.076 42.016 -2.940 RESID 89 (T): N 110.895 110.895 116.056 -5.161 RESID 89 (T): CA 59.675 59.675 62.109 -2.434 RESID 89 (T): CB 68.534 68.534 69.547 -1.013 RESID 90 (K): N 124.873 124.873 120.824 4.049 RESID 90 (K): CA 54.570 54.570 55.683 -1.113 RESID 91 (H): N 124.719 124.719 120.434 4.285 RESID 91 (H): CA 60.761 60.761 57.745 3.015 RESID 91 (H): CB 28.360 28.360 30.201 -1.841 RESID 92 (K): N 115.079 115.079 120.844 -5.765 RESID 92 (K): CA 57.157 57.157 57.326 -0.169 RESID 92 (K): CB 29.783 29.783 32.632 -2.849 RESID 93 (E): N 118.333 118.333 120.160 -1.827 RESID 93 (E): CA 56.419 56.419 57.283 -0.864 RESID 93 (E): CB 27.474 27.474 29.785 -2.311 RESID 94 (A): N 122.048 122.048 123.051 -1.003 RESID 94 (A): CA 53.239 53.239 52.573 0.666 RESID 94 (A): CB 16.104 16.104 18.585 -2.481 RESID 95 (V): N 117.243 117.243 119.698 -2.455 RESID 95 (V): CA 64.981 64.981 64.964 0.017 RESID 95 (V): CB 29.339 29.339 30.994 -1.655 RESID 96 (T): N 117.301 117.301 113.653 3.648 RESID 96 (T): CA 64.797 64.797 63.782 1.015 RESID 96 (T): CB 66.627 66.627 68.646 -2.019 RESID 97 (I): N 122.420 122.420 122.032 0.388 RESID 97 (I): CA 63.240 63.240 62.309 0.931 RESID 97 (I): CB 36.450 36.450 37.523 -1.073 RESID 98 (L): N 120.107 120.107 118.740 1.367 RESID 98 (L): CA 56.789 56.789 56.417 0.372 RESID 98 (L): CB 39.013 39.013 40.256 -1.243 RESID 99 (S): N 112.880 112.880 115.208 -2.328 RESID 99 (S): CA 58.819 58.819 59.777 -0.958 RESID 99 (S): CB 61.198 61.198 62.958 -1.760 RESID 100 (Q): N 117.981 117.981 120.599 -2.618 RESID 100 (Q): CA 53.348 53.348 56.178 -2.830 RESID 100 (Q): CB 27.032 27.032 28.526 -1.494 RESID 101 (Q): N 115.893 115.893 120.704 -4.811 RESID 101 (Q): CA 52.015 52.015 56.463 -4.448 RESID 101 (Q): CB 25.793 25.793 28.728 -2.935 RESID 102 (R): N 121.538 121.538 118.207 3.331 RESID 102 (R): CA 52.901 52.901 56.193 -3.292 RESID 102 (R): CB 31.633 31.633 31.420 0.213 RESID 103 (G): N 109.723 109.723 108.587 1.136 RESID 103 (G): CA 44.295 44.295 45.619 -1.324 RESID 104 (E): N 125.678 125.678 120.983 4.695 RESID 104 (E): CA 53.839 53.839 55.550 -1.711 RESID 104 (E): CB 27.639 27.639 30.232 -2.593 RESID 105 (I): N 128.616 128.616 125.449 3.167 RESID 105 (I): CA 58.409 58.409 60.872 -2.463 RESID 105 (I): CB 38.443 38.443 38.888 -0.445 RESID 106 (E): N 126.992 126.992 127.043 -0.051 RESID 106 (E): CA 52.656 52.656 56.062 -3.406 RESID 106 (E): CB 30.054 30.054 30.500 -0.446 RESID 107 (F): N 127.766 127.766 123.246 4.520 RESID 107 (F): CA 54.576 54.576 57.275 -2.699 RESID 107 (F): CB 40.088 40.088 40.548 -0.460 RESID 108 (E): N 122.925 122.925 124.257 -1.332 RESID 108 (E): CA 53.586 53.586 55.574 -1.988 RESID 108 (E): CB 29.430 29.430 31.853 -2.423 RESID 109 (V): N 117.483 117.483 120.109 -2.626 RESID 109 (V): CA 55.905 55.905 61.454 -5.549 RESID 109 (V): CB 34.864 34.864 33.477 1.387 RESID 110 (V): N 116.769 116.769 121.726 -4.957 RESID 110 (V): CA 57.952 57.952 61.459 -3.507 RESID 110 (V): CB 33.326 33.326 33.465 -0.139 RESID 111 (Y): N 129.843 129.843 123.150 6.693 RESID 111 (Y): CA 56.831 56.831 57.917 -1.086 RESID 111 (Y): CB 36.472 36.472 39.490 -3.018 N HA C CA CB H RESID 29 (R): 0.335 ----- ----- -2.730 -2.722 ----- RESID 30 (K): -2.478 ----- ----- -3.297 -2.408 ----- RESID 31 (V): 1.380 ----- ----- -2.269 1.147 ----- RESID 32 (L): 1.548 ----- ----- -3.520 -1.788 ----- RESID 33 (L): 0.552 ----- ----- -2.227 0.257 ----- RESID 34 (L): -1.541 ----- ----- -2.820 -1.926 ----- RESID 35 (K): 1.439 ----- ----- -3.853 -0.453 ----- RESID 36 (E): 3.075 ----- ----- -2.019 ----- ----- RESID 38 (H): ----- ----- ----- -4.165 -1.585 ----- RESID 39 (E): 2.580 ----- ----- -5.043 1.730 ----- RESID 40 (G): 0.363 ----- ----- -3.715 ----- ----- RESID 41 (L): ----- ----- ----- -1.173 -0.401 ----- RESID 43 (I): ----- ----- ----- -3.918 -0.087 ----- RESID 44 (S): -4.062 ----- ----- -2.524 ----- ----- RESID 45 (I): -5.379 ----- ----- -4.029 0.577 ----- RESID 46 (T): -0.142 ----- ----- -5.388 -1.208 ----- RESID 47 (G): -2.091 ----- ----- -2.428 ----- ----- RESID 48 (G): -1.398 ----- ----- -3.716 ----- ----- RESID 49 (K): -0.097 ----- ----- -0.408 -1.560 ----- RESID 50 (E): ----- ----- ----- -0.527 -3.908 ----- RESID 51 (H): -0.035 ----- ----- -3.217 -0.377 ----- RESID 52 (G): -3.247 ----- ----- -2.199 ----- ----- RESID 53 (V): -4.184 ----- ----- -3.985 -2.273 ----- RESID 54 (P): ----- ----- ----- -2.512 -1.607 ----- RESID 55 (I): -4.641 ----- ----- -4.586 -4.063 ----- RESID 56 (L): 0.169 ----- ----- -3.617 0.397 ----- RESID 57 (I): -2.354 ----- ----- -1.369 -3.686 ----- RESID 58 (S): 6.212 ----- ----- -1.734 -1.100 ----- RESID 59 (E): -2.080 ----- ----- -1.652 1.474 ----- RESID 60 (I): -1.831 ----- ----- -3.553 -2.578 ----- RESID 61 (H): 2.273 ----- ----- -3.054 -1.950 ----- RESID 62 (P): ----- ----- ----- -1.880 -2.400 ----- RESID 63 (G): 3.367 ----- ----- -2.227 ----- ----- RESID 64 (Q): 0.954 ----- ----- -0.606 ----- ----- RESID 65 (P): ----- ----- ----- 1.036 -2.038 ----- RESID 66 (A): -2.666 ----- ----- -0.585 -1.663 ----- RESID 67 (D): 3.470 ----- ----- -0.016 -0.212 ----- RESID 68 (R): -4.877 ----- ----- 0.344 -1.251 ----- RESID 69 (C): -6.961 ----- ----- -1.713 -1.348 ----- RESID 70 (G): -1.162 ----- ----- -1.498 ----- ----- RESID 71 (G): -1.715 ----- ----- -2.074 ----- ----- RESID 72 (L): -3.979 ----- ----- -2.918 0.164 ----- RESID 73 (H): 1.055 ----- ----- -2.929 -0.006 ----- RESID 74 (V): -0.488 ----- ----- -1.296 -3.500 ----- RESID 75 (G): 4.246 ----- ----- -2.962 ----- ----- RESID 76 (D): -1.838 ----- ----- -1.178 -2.644 ----- RESID 77 (A): -3.657 ----- ----- -4.033 -1.858 ----- RESID 78 (I): -4.297 ----- ----- -2.015 -4.102 ----- RESID 79 (L): -0.674 ----- ----- -1.457 -2.201 ----- RESID 80 (A): -6.250 ----- ----- -1.996 -0.857 ----- RESID 81 (V): -5.926 ----- ----- -5.928 -1.282 ----- RESID 82 (N): 7.009 ----- ----- -3.397 -2.148 ----- RESID 83 (G): -4.355 ----- ----- -1.959 ----- ----- RESID 84 (V): 5.622 ----- ----- -3.919 -1.765 ----- RESID 85 (N): 0.511 ----- ----- -0.534 -3.324 ----- RESID 86 (L): 3.712 ----- ----- -2.507 -1.594 ----- RESID 87 (R): -0.127 ----- ----- 0.652 ----- ----- RESID 88 (D): -4.980 ----- ----- -2.331 -2.940 ----- RESID 89 (T): -5.161 ----- ----- -2.434 -1.013 ----- RESID 90 (K): 4.049 ----- ----- -1.113 ----- ----- RESID 91 (H): 4.285 ----- ----- 3.015 -1.841 ----- RESID 92 (K): -5.765 ----- ----- -0.169 -2.849 ----- RESID 93 (E): -1.827 ----- ----- -0.864 -2.311 ----- RESID 94 (A): -1.003 ----- ----- 0.666 -2.481 ----- RESID 95 (V): -2.455 ----- ----- 0.017 -1.655 ----- RESID 96 (T): 3.648 ----- ----- 1.015 -2.019 ----- RESID 97 (I): 0.388 ----- ----- 0.931 -1.073 ----- RESID 98 (L): 1.367 ----- ----- 0.372 -1.243 ----- RESID 99 (S): -2.328 ----- ----- -0.958 -1.760 ----- RESID 100 (Q): -2.618 ----- ----- -2.830 -1.494 ----- RESID 101 (Q): -4.811 ----- ----- -4.448 -2.935 ----- RESID 102 (R): 3.331 ----- ----- -3.292 0.213 ----- RESID 103 (G): 1.136 ----- ----- -1.324 ----- ----- RESID 104 (E): 4.695 ----- ----- -1.711 -2.593 ----- RESID 105 (I): 3.167 ----- ----- -2.463 -0.445 ----- RESID 106 (E): -0.051 ----- ----- -3.406 -0.446 ----- RESID 107 (F): 4.520 ----- ----- -2.699 -0.460 ----- RESID 108 (E): -1.332 ----- ----- -1.988 -2.423 ----- RESID 109 (V): -2.626 ----- ----- -5.549 1.387 ----- RESID 110 (V): -4.957 ----- ----- -3.507 -0.139 ----- RESID 111 (Y): 6.693 ----- ----- -1.086 -3.018 ----- DATA CS_STAT_INFO N RMS: 3.426 ppm Count: 75 Average Difference: 0.501 +/- 3.412 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.717 ppm Count: 82 Average Difference: 2.146 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 2.003 ppm Count: 67 Average Difference: 1.492 +/- 1.346 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 121.262 0.697 RESID 28 (I): CA 60.071 60.071 60.805 -0.734 RESID 28 (I): CB 36.210 36.210 38.759 -2.549 RESID 29 (R): N 127.240 127.240 126.259 0.981 RESID 29 (R): CA 52.419 52.419 55.369 -2.950 RESID 29 (R): CB 29.075 29.075 31.772 -2.697 RESID 30 (K): N 120.323 120.323 122.560 -2.237 RESID 30 (K): CA 52.616 52.616 55.751 -3.135 RESID 30 (K): CB 31.532 31.532 33.786 -2.254 RESID 31 (V): N 125.472 125.472 123.802 1.670 RESID 31 (V): CA 58.956 58.956 61.252 -2.296 RESID 31 (V): CB 34.058 34.058 32.963 1.095 RESID 32 (L): N 128.344 128.344 126.747 1.597 RESID 32 (L): CA 51.517 51.517 54.992 -3.475 RESID 32 (L): CB 41.460 41.460 43.361 -1.901 RESID 33 (L): N 127.285 127.285 126.895 0.390 RESID 33 (L): CA 52.288 52.288 54.536 -2.248 RESID 33 (L): CB 43.190 43.190 42.867 0.323 RESID 34 (L): N 125.280 125.280 127.305 -2.025 RESID 34 (L): CA 51.585 51.585 54.711 -3.126 RESID 34 (L): CB 41.323 41.323 43.089 -1.766 RESID 35 (K): N 123.438 123.438 122.367 1.071 RESID 35 (K): CA 52.071 52.071 55.597 -3.526 RESID 35 (K): CB 33.892 33.892 34.124 -0.232 RESID 36 (E): N 125.677 125.677 121.841 3.836 RESID 36 (E): CA 53.582 53.582 56.460 -2.878 RESID 38 (H): CA 53.922 53.922 56.673 -2.751 RESID 38 (H): CB 28.061 28.061 28.216 -0.155 RESID 39 (E): N 120.209 120.209 121.713 -1.504 RESID 39 (E): CA 52.726 52.726 57.165 -4.439 RESID 39 (E): CB 30.445 30.445 29.286 1.159 RESID 40 (G): N 108.547 108.547 110.474 -1.927 RESID 40 (G): CA 41.510 41.510 45.031 -3.521 RESID 41 (L): CA 55.039 55.039 56.254 -1.215 RESID 41 (L): CB 41.972 41.972 42.352 -0.380 RESID 43 (I): CA 56.373 56.373 60.286 -3.913 RESID 43 (I): CB 40.222 40.222 40.305 -0.083 RESID 44 (S): N 117.527 117.527 121.113 -3.586 RESID 44 (S): CA 55.141 55.141 57.589 -2.448 RESID 45 (I): N 116.121 116.121 121.477 -5.356 RESID 45 (I): CA 56.487 56.487 60.475 -3.988 RESID 45 (I): CB 40.757 40.757 40.670 0.087 RESID 46 (T): N 115.974 115.974 114.553 1.421 RESID 46 (T): CA 56.999 56.999 61.716 -4.717 RESID 46 (T): CB 69.003 69.003 70.165 -1.162 RESID 47 (G): N 107.491 107.491 108.558 -1.067 RESID 47 (G): CA 42.890 42.890 45.274 -2.384 RESID 48 (G): N 106.552 106.552 108.183 -1.631 RESID 48 (G): CA 41.819 41.819 45.758 -3.939 RESID 49 (K): N 120.570 120.570 120.605 -0.035 RESID 49 (K): CA 57.163 57.163 58.144 -0.981 RESID 49 (K): CB 31.166 31.166 32.582 -1.416 RESID 50 (E): CA 56.742 56.742 57.793 -1.051 RESID 50 (E): CB 25.707 25.707 29.349 -3.642 RESID 51 (H): N 118.188 118.188 118.220 -0.032 RESID 51 (H): CA 53.198 53.198 56.354 -3.156 RESID 51 (H): CB 30.349 30.349 30.311 0.038 RESID 52 (G): N 107.553 107.553 110.809 -3.256 RESID 52 (G): CA 43.849 43.849 46.046 -2.197 RESID 53 (V): N 112.183 112.183 116.526 -4.343 RESID 53 (V): CA 56.056 56.056 60.125 -4.069 RESID 53 (V): CB 32.061 32.061 34.305 -2.244 RESID 54 (P): CA 59.991 59.991 62.483 -2.492 RESID 54 (P): CB 30.505 30.505 32.016 -1.511 RESID 55 (I): N 118.060 118.060 121.866 -3.806 RESID 55 (I): CA 56.840 56.840 61.860 -5.020 RESID 55 (I): CB 32.341 32.341 36.369 -4.028 RESID 56 (L): N 128.674 128.674 128.086 0.588 RESID 56 (L): CA 50.633 50.633 53.760 -3.127 RESID 56 (L): CB 43.818 43.818 44.152 -0.334 RESID 57 (I): N 119.781 119.781 121.916 -2.135 RESID 57 (I): CA 60.895 60.895 62.212 -1.317 RESID 57 (I): CB 34.806 34.806 39.196 -4.389 RESID 58 (S): N 125.216 125.216 119.409 5.807 RESID 58 (S): CA 56.128 56.128 57.905 -1.777 RESID 58 (S): CB 62.471 62.471 63.323 -0.852 RESID 59 (E): N 119.507 119.507 121.700 -2.193 RESID 59 (E): CA 54.405 54.405 55.664 -1.259 RESID 59 (E): CB 32.308 32.308 30.552 1.756 RESID 60 (I): N 123.253 123.253 125.740 -2.487 RESID 60 (I): CA 56.995 56.995 60.423 -3.428 RESID 60 (I): CB 36.345 36.345 38.845 -2.500 RESID 61 (H): N 127.960 127.960 125.718 2.242 RESID 61 (H): CA 51.619 51.619 54.485 -2.866 RESID 61 (H): CB 28.154 28.154 30.030 -1.876 RESID 62 (P): CA 61.825 61.825 63.819 -1.994 RESID 62 (P): CB 29.757 29.757 32.194 -2.437 RESID 63 (G): N 113.000 113.000 109.528 3.472 RESID 63 (G): CA 43.396 43.396 45.322 -1.926 RESID 64 (Q): N 120.180 120.180 119.435 0.745 RESID 64 (Q): CA 53.359 53.359 53.622 -0.263 RESID 65 (P): CA 66.193 66.193 65.300 0.893 RESID 65 (P): CB 29.663 29.663 31.784 -2.121 RESID 66 (A): N 118.252 118.252 120.949 -2.697 RESID 66 (A): CA 53.000 53.000 53.413 -0.412 RESID 66 (A): CB 16.724 16.724 18.531 -1.807 RESID 67 (D): N 122.174 122.174 118.894 3.280 RESID 67 (D): CA 54.295 54.295 54.081 0.214 RESID 67 (D): CB 40.741 40.741 41.029 -0.288 RESID 68 (R): N 114.787 114.787 120.323 -5.536 RESID 68 (R): CA 57.101 57.101 56.321 0.781 RESID 68 (R): CB 28.636 28.636 29.720 -1.084 RESID 69 (C): N 113.352 113.352 119.818 -6.466 RESID 69 (C): CA 57.520 57.520 59.269 -1.749 RESID 69 (C): CB 25.385 25.385 26.618 -1.233 RESID 70 (G): N 108.658 108.658 109.881 -1.223 RESID 70 (G): CA 44.152 44.152 45.670 -1.518 RESID 71 (G): N 105.700 105.700 107.534 -1.834 RESID 71 (G): CA 42.611 42.611 44.797 -2.186 RESID 72 (L): N 118.948 118.948 122.076 -3.128 RESID 72 (L): CA 50.572 50.572 53.730 -3.158 RESID 72 (L): CB 43.132 43.132 43.652 -0.520 RESID 73 (H): N 120.035 120.035 118.931 1.104 RESID 73 (H): CA 52.157 52.157 55.282 -3.125 RESID 73 (H): CB 30.667 30.667 30.771 -0.104 RESID 74 (V): N 121.892 121.892 123.538 -1.646 RESID 74 (V): CA 63.204 63.204 64.031 -0.827 RESID 74 (V): CB 28.886 28.886 32.045 -3.159 RESID 75 (G): N 116.308 116.308 112.666 3.642 RESID 75 (G): CA 42.400 42.400 45.285 -2.885 RESID 76 (D): N 119.933 119.933 121.676 -1.743 RESID 76 (D): CA 53.443 53.443 54.681 -1.238 RESID 76 (D): CB 39.744 39.744 42.381 -2.637 RESID 77 (A): N 122.682 122.682 126.224 -3.542 RESID 77 (A): CA 47.525 47.525 51.576 -4.051 RESID 77 (A): CB 17.679 17.679 19.511 -1.832 RESID 78 (I): N 119.564 119.564 124.746 -5.182 RESID 78 (I): CA 58.888 58.888 60.913 -2.025 RESID 78 (I): CB 35.712 35.712 39.658 -3.946 RESID 79 (L): N 126.215 126.215 127.112 -0.897 RESID 79 (L): CA 53.417 53.417 55.443 -2.026 RESID 79 (L): CB 39.430 39.430 40.930 -1.500 RESID 80 (A): N 116.961 116.961 122.308 -5.347 RESID 80 (A): CA 49.619 49.619 51.809 -2.190 RESID 80 (A): CB 20.198 20.198 20.389 -0.191 RESID 81 (V): N 115.533 115.533 117.570 -2.037 RESID 81 (V): CA 56.150 56.150 61.858 -5.708 RESID 81 (V): CB 32.135 32.135 32.798 -0.663 RESID 82 (N): N 126.719 126.719 118.815 7.904 RESID 82 (N): CA 51.274 51.274 55.048 -3.774 RESID 82 (N): CB 35.078 35.078 36.885 -1.807 RESID 83 (G): N 102.614 102.614 106.039 -3.425 RESID 83 (G): CA 43.097 43.097 45.059 -1.962 RESID 84 (V): N 124.896 124.896 122.067 2.829 RESID 84 (V): CA 60.305 60.305 61.150 -0.845 RESID 84 (V): CB 28.838 28.838 33.479 -4.641 RESID 85 (N): N 125.676 125.676 123.656 2.020 RESID 85 (N): CA 51.954 51.954 52.965 -1.011 RESID 85 (N): CB 36.594 36.594 39.469 -2.875 RESID 86 (L): N 126.803 126.803 123.735 3.068 RESID 86 (L): CA 51.655 51.655 54.529 -2.874 RESID 86 (L): CB 41.020 41.020 42.457 -1.437 RESID 87 (R): N 122.878 122.878 122.992 -0.114 RESID 87 (R): CA 56.596 56.596 55.959 0.637 RESID 88 (D): N 117.719 117.719 121.989 -4.270 RESID 88 (D): CA 51.537 51.537 53.740 -2.203 RESID 88 (D): CB 39.076 39.076 42.701 -3.625 RESID 89 (T): N 110.895 110.895 115.849 -4.954 RESID 89 (T): CA 59.675 59.675 63.186 -3.511 RESID 89 (T): CB 68.534 68.534 68.797 -0.263 RESID 90 (K): N 124.873 124.873 121.232 3.641 RESID 90 (K): CA 54.570 54.570 56.104 -1.534 RESID 91 (H): N 124.719 124.719 121.796 2.923 RESID 91 (H): CA 60.761 60.761 57.708 3.053 RESID 91 (H): CB 28.360 28.360 30.258 -1.898 RESID 92 (K): N 115.079 115.079 121.005 -5.926 RESID 92 (K): CA 57.157 57.157 57.015 0.142 RESID 92 (K): CB 29.783 29.783 32.620 -2.837 RESID 93 (E): N 118.333 118.333 120.631 -2.298 RESID 93 (E): CA 56.419 56.419 57.075 -0.656 RESID 93 (E): CB 27.474 27.474 29.868 -2.394 RESID 94 (A): N 122.048 122.048 123.138 -1.090 RESID 94 (A): CA 53.239 53.239 52.819 0.420 RESID 94 (A): CB 16.104 16.104 18.429 -2.325 RESID 95 (V): N 117.243 117.243 119.618 -2.375 RESID 95 (V): CA 64.981 64.981 64.828 0.153 RESID 95 (V): CB 29.339 29.339 30.289 -0.950 RESID 96 (T): N 117.301 117.301 114.149 3.152 RESID 96 (T): CA 64.797 64.797 63.510 1.287 RESID 96 (T): CB 66.627 66.627 68.646 -2.019 RESID 97 (I): N 122.420 122.420 122.165 0.255 RESID 97 (I): CA 63.240 63.240 62.517 0.723 RESID 97 (I): CB 36.450 36.450 36.885 -0.435 RESID 98 (L): N 120.107 120.107 119.827 0.280 RESID 98 (L): CA 56.789 56.789 56.273 0.516 RESID 98 (L): CB 39.013 39.013 40.392 -1.379 RESID 99 (S): N 112.880 112.880 115.635 -2.755 RESID 99 (S): CA 58.819 58.819 60.028 -1.209 RESID 99 (S): CB 61.198 61.198 62.944 -1.746 RESID 100 (Q): N 117.981 117.981 120.180 -2.199 RESID 100 (Q): CA 53.348 53.348 55.776 -2.428 RESID 100 (Q): CB 27.032 27.032 28.943 -1.911 RESID 101 (Q): N 115.893 115.893 120.628 -4.735 RESID 101 (Q): CA 52.015 52.015 56.562 -4.548 RESID 101 (Q): CB 25.793 25.793 28.745 -2.952 RESID 102 (R): N 121.538 121.538 118.736 2.802 RESID 102 (R): CA 52.901 52.901 55.906 -3.005 RESID 102 (R): CB 31.633 31.633 31.475 0.158 RESID 103 (G): N 109.723 109.723 108.846 0.877 RESID 103 (G): CA 44.295 44.295 45.526 -1.231 RESID 104 (E): N 125.678 125.678 120.816 4.862 RESID 104 (E): CA 53.839 53.839 55.382 -1.543 RESID 104 (E): CB 27.639 27.639 31.184 -3.545 RESID 105 (I): N 128.616 128.616 123.924 4.692 RESID 105 (I): CA 58.409 58.409 60.679 -2.270 RESID 105 (I): CB 38.443 38.443 38.531 -0.088 RESID 106 (E): N 126.992 126.992 127.035 -0.043 RESID 106 (E): CA 52.656 52.656 56.048 -3.392 RESID 106 (E): CB 30.054 30.054 30.405 -0.351 RESID 107 (F): N 127.766 127.766 123.609 4.157 RESID 107 (F): CA 54.576 54.576 57.299 -2.723 RESID 107 (F): CB 40.088 40.088 40.346 -0.258 RESID 108 (E): N 122.925 122.925 124.234 -1.309 RESID 108 (E): CA 53.586 53.586 55.653 -2.067 RESID 108 (E): CB 29.430 29.430 31.542 -2.112 RESID 109 (V): N 117.483 117.483 119.961 -2.478 RESID 109 (V): CA 55.905 55.905 61.470 -5.565 RESID 109 (V): CB 34.864 34.864 33.596 1.268 RESID 110 (V): N 116.769 116.769 120.593 -3.824 RESID 110 (V): CA 57.952 57.952 61.503 -3.551 RESID 110 (V): CB 33.326 33.326 33.491 -0.165 RESID 111 (Y): N 129.843 129.843 122.801 7.042 RESID 111 (Y): CA 56.831 56.831 57.638 -0.807 RESID 111 (Y): CB 36.472 36.472 39.414 -2.942 N HA C CA CB H RESID 29 (R): 0.981 ----- ----- -2.950 -2.697 ----- RESID 30 (K): -2.237 ----- ----- -3.135 -2.254 ----- RESID 31 (V): 1.670 ----- ----- -2.296 1.095 ----- RESID 32 (L): 1.597 ----- ----- -3.475 -1.901 ----- RESID 33 (L): 0.390 ----- ----- -2.248 0.323 ----- RESID 34 (L): -2.025 ----- ----- -3.126 -1.766 ----- RESID 35 (K): 1.071 ----- ----- -3.526 -0.232 ----- RESID 36 (E): 3.836 ----- ----- -2.878 ----- ----- RESID 38 (H): ----- ----- ----- -2.751 -0.155 ----- RESID 39 (E): -1.504 ----- ----- -4.439 1.159 ----- RESID 40 (G): -1.927 ----- ----- -3.521 ----- ----- RESID 41 (L): ----- ----- ----- -1.215 -0.380 ----- RESID 43 (I): ----- ----- ----- -3.913 -0.083 ----- RESID 44 (S): -3.586 ----- ----- -2.448 ----- ----- RESID 45 (I): -5.356 ----- ----- -3.988 0.087 ----- RESID 46 (T): 1.421 ----- ----- -4.717 -1.162 ----- RESID 47 (G): -1.067 ----- ----- -2.384 ----- ----- RESID 48 (G): -1.631 ----- ----- -3.939 ----- ----- RESID 49 (K): -0.035 ----- ----- -0.981 -1.416 ----- RESID 50 (E): ----- ----- ----- -1.051 -3.642 ----- RESID 51 (H): -0.032 ----- ----- -3.156 0.038 ----- RESID 52 (G): -3.256 ----- ----- -2.197 ----- ----- RESID 53 (V): -4.343 ----- ----- -4.069 -2.244 ----- RESID 54 (P): ----- ----- ----- -2.492 -1.511 ----- RESID 55 (I): -3.806 ----- ----- -5.020 -4.028 ----- RESID 56 (L): 0.588 ----- ----- -3.127 -0.334 ----- RESID 57 (I): -2.135 ----- ----- -1.317 -4.389 ----- RESID 58 (S): 5.807 ----- ----- -1.777 -0.852 ----- RESID 59 (E): -2.193 ----- ----- -1.259 1.756 ----- RESID 60 (I): -2.487 ----- ----- -3.428 -2.500 ----- RESID 61 (H): 2.242 ----- ----- -2.866 -1.876 ----- RESID 62 (P): ----- ----- ----- -1.994 -2.437 ----- RESID 63 (G): 3.472 ----- ----- -1.926 ----- ----- RESID 64 (Q): 0.745 ----- ----- -0.263 ----- ----- RESID 65 (P): ----- ----- ----- 0.893 -2.121 ----- RESID 66 (A): -2.697 ----- ----- -0.412 -1.807 ----- RESID 67 (D): 3.280 ----- ----- 0.214 -0.288 ----- RESID 68 (R): -5.536 ----- ----- 0.781 -1.084 ----- RESID 69 (C): -6.466 ----- ----- -1.749 -1.233 ----- RESID 70 (G): -1.223 ----- ----- -1.518 ----- ----- RESID 71 (G): -1.834 ----- ----- -2.186 ----- ----- RESID 72 (L): -3.128 ----- ----- -3.158 -0.520 ----- RESID 73 (H): 1.104 ----- ----- -3.125 -0.104 ----- RESID 74 (V): -1.646 ----- ----- -0.827 -3.159 ----- RESID 75 (G): 3.642 ----- ----- -2.885 ----- ----- RESID 76 (D): -1.743 ----- ----- -1.238 -2.637 ----- RESID 77 (A): -3.542 ----- ----- -4.051 -1.832 ----- RESID 78 (I): -5.182 ----- ----- -2.025 -3.946 ----- RESID 79 (L): -0.897 ----- ----- -2.026 -1.500 ----- RESID 80 (A): -5.347 ----- ----- -2.190 -0.191 ----- RESID 81 (V): -2.037 ----- ----- -5.708 -0.663 ----- RESID 82 (N): 7.904 ----- ----- -3.774 -1.807 ----- RESID 83 (G): -3.425 ----- ----- -1.962 ----- ----- RESID 84 (V): 2.829 ----- ----- -0.845 -4.641 ----- RESID 85 (N): 2.020 ----- ----- -1.011 -2.875 ----- RESID 86 (L): 3.068 ----- ----- -2.874 -1.437 ----- RESID 87 (R): -0.114 ----- ----- 0.637 ----- ----- RESID 88 (D): -4.270 ----- ----- -2.203 -3.625 ----- RESID 89 (T): -4.954 ----- ----- -3.511 -0.263 ----- RESID 90 (K): 3.641 ----- ----- -1.534 ----- ----- RESID 91 (H): 2.923 ----- ----- 3.053 -1.898 ----- RESID 92 (K): -5.926 ----- ----- 0.142 -2.837 ----- RESID 93 (E): -2.298 ----- ----- -0.656 -2.394 ----- RESID 94 (A): -1.090 ----- ----- 0.420 -2.325 ----- RESID 95 (V): -2.375 ----- ----- 0.153 -0.950 ----- RESID 96 (T): 3.152 ----- ----- 1.287 -2.019 ----- RESID 97 (I): 0.255 ----- ----- 0.723 -0.435 ----- RESID 98 (L): 0.280 ----- ----- 0.516 -1.379 ----- RESID 99 (S): -2.755 ----- ----- -1.209 -1.746 ----- RESID 100 (Q): -2.199 ----- ----- -2.428 -1.911 ----- RESID 101 (Q): -4.735 ----- ----- -4.548 -2.952 ----- RESID 102 (R): 2.802 ----- ----- -3.005 0.158 ----- RESID 103 (G): 0.877 ----- ----- -1.231 ----- ----- RESID 104 (E): 4.862 ----- ----- -1.543 -3.545 ----- RESID 105 (I): 4.692 ----- ----- -2.270 -0.088 ----- RESID 106 (E): -0.043 ----- ----- -3.392 -0.351 ----- RESID 107 (F): 4.157 ----- ----- -2.723 -0.258 ----- RESID 108 (E): -1.309 ----- ----- -2.067 -2.112 ----- RESID 109 (V): -2.478 ----- ----- -5.565 1.268 ----- RESID 110 (V): -3.824 ----- ----- -3.551 -0.165 ----- RESID 111 (Y): 7.042 ----- ----- -0.807 -2.942 ----- DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 75 Average Difference: 0.502 +/- 3.230 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.661 ppm Count: 82 Average Difference: 2.093 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 2.037 ppm Count: 67 Average Difference: 1.471 +/- 1.420 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 121.435 0.524 RESID 28 (I): CA 60.071 60.071 61.007 -0.936 RESID 28 (I): CB 36.210 36.210 38.728 -2.518 RESID 29 (R): N 127.240 127.240 125.980 1.260 RESID 29 (R): CA 52.419 52.419 55.378 -2.959 RESID 29 (R): CB 29.075 29.075 31.744 -2.669 RESID 30 (K): N 120.323 120.323 122.594 -2.271 RESID 30 (K): CA 52.616 52.616 55.806 -3.190 RESID 30 (K): CB 31.532 31.532 33.809 -2.277 RESID 31 (V): N 125.472 125.472 124.233 1.239 RESID 31 (V): CA 58.956 58.956 61.239 -2.283 RESID 31 (V): CB 34.058 34.058 32.891 1.167 RESID 32 (L): N 128.344 128.344 126.740 1.604 RESID 32 (L): CA 51.517 51.517 55.081 -3.564 RESID 32 (L): CB 41.460 41.460 43.290 -1.830 RESID 33 (L): N 127.285 127.285 126.298 0.987 RESID 33 (L): CA 52.288 52.288 54.589 -2.301 RESID 33 (L): CB 43.190 43.190 43.333 -0.143 RESID 34 (L): N 125.280 125.280 126.806 -1.526 RESID 34 (L): CA 51.585 51.585 54.506 -2.921 RESID 34 (L): CB 41.323 41.323 43.194 -1.871 RESID 35 (K): N 123.438 123.438 122.407 1.031 RESID 35 (K): CA 52.071 52.071 55.576 -3.505 RESID 35 (K): CB 33.892 33.892 34.279 -0.387 RESID 36 (E): N 125.677 125.677 121.212 4.465 RESID 36 (E): CA 53.582 53.582 55.650 -2.067 RESID 38 (H): CA 53.922 53.922 57.599 -3.677 RESID 38 (H): CB 28.061 28.061 27.776 0.284 RESID 39 (E): N 120.209 120.209 120.946 -0.737 RESID 39 (E): CA 52.726 52.726 57.495 -4.769 RESID 39 (E): CB 30.445 30.445 29.575 0.870 RESID 40 (G): N 108.547 108.547 108.215 0.332 RESID 40 (G): CA 41.510 41.510 44.762 -3.252 RESID 41 (L): CA 55.039 55.039 56.671 -1.632 RESID 41 (L): CB 41.972 41.972 42.412 -0.440 RESID 43 (I): CA 56.373 56.373 59.890 -3.517 RESID 43 (I): CB 40.222 40.222 40.310 -0.088 RESID 44 (S): N 117.527 117.527 118.982 -1.455 RESID 44 (S): CA 55.141 55.141 57.699 -2.558 RESID 45 (I): N 116.121 116.121 121.623 -5.502 RESID 45 (I): CA 56.487 56.487 60.535 -4.048 RESID 45 (I): CB 40.757 40.757 40.548 0.208 RESID 46 (T): N 115.974 115.974 114.633 1.341 RESID 46 (T): CA 56.999 56.999 61.750 -4.751 RESID 46 (T): CB 69.003 69.003 70.137 -1.134 RESID 47 (G): N 107.491 107.491 107.978 -0.487 RESID 47 (G): CA 42.890 42.890 45.423 -2.533 RESID 48 (G): N 106.552 106.552 107.710 -1.158 RESID 48 (G): CA 41.819 41.819 45.699 -3.880 RESID 49 (K): N 120.570 120.570 120.708 -0.138 RESID 49 (K): CA 57.163 57.163 58.001 -0.838 RESID 49 (K): CB 31.166 31.166 32.483 -1.317 RESID 50 (E): CA 56.742 56.742 57.125 -0.383 RESID 50 (E): CB 25.707 25.707 29.472 -3.765 RESID 51 (H): N 118.188 118.188 119.245 -1.057 RESID 51 (H): CA 53.198 53.198 56.371 -3.173 RESID 51 (H): CB 30.349 30.349 30.709 -0.360 RESID 52 (G): N 107.553 107.553 110.704 -3.151 RESID 52 (G): CA 43.849 43.849 46.037 -2.188 RESID 53 (V): N 112.183 112.183 116.033 -3.850 RESID 53 (V): CA 56.056 56.056 60.370 -4.314 RESID 53 (V): CB 32.061 32.061 34.116 -2.055 RESID 54 (P): CA 59.991 59.991 62.463 -2.472 RESID 54 (P): CB 30.505 30.505 32.069 -1.564 RESID 55 (I): N 118.060 118.060 121.833 -3.773 RESID 55 (I): CA 56.840 56.840 61.426 -4.586 RESID 55 (I): CB 32.341 32.341 36.215 -3.874 RESID 56 (L): N 128.674 128.674 128.824 -0.150 RESID 56 (L): CA 50.633 50.633 54.348 -3.715 RESID 56 (L): CB 43.818 43.818 43.528 0.290 RESID 57 (I): N 119.781 119.781 124.361 -4.580 RESID 57 (I): CA 60.895 60.895 62.189 -1.294 RESID 57 (I): CB 34.806 34.806 39.072 -4.266 RESID 58 (S): N 125.216 125.216 118.364 6.852 RESID 58 (S): CA 56.128 56.128 57.704 -1.576 RESID 58 (S): CB 62.471 62.471 63.536 -1.065 RESID 59 (E): N 119.507 119.507 121.536 -2.029 RESID 59 (E): CA 54.405 54.405 56.039 -1.634 RESID 59 (E): CB 32.308 32.308 31.150 1.158 RESID 60 (I): N 123.253 123.253 125.152 -1.899 RESID 60 (I): CA 56.995 56.995 60.781 -3.786 RESID 60 (I): CB 36.345 36.345 38.895 -2.550 RESID 61 (H): N 127.960 127.960 125.588 2.372 RESID 61 (H): CA 51.619 51.619 54.193 -2.574 RESID 61 (H): CB 28.154 28.154 30.007 -1.853 RESID 62 (P): CA 61.825 61.825 63.792 -1.967 RESID 62 (P): CB 29.757 29.757 32.109 -2.352 RESID 63 (G): N 113.000 113.000 109.833 3.167 RESID 63 (G): CA 43.396 43.396 45.306 -1.909 RESID 64 (Q): N 120.180 120.180 118.855 1.325 RESID 64 (Q): CA 53.359 53.359 53.482 -0.123 RESID 65 (P): CA 66.193 66.193 64.691 1.502 RESID 65 (P): CB 29.663 29.663 31.760 -2.097 RESID 66 (A): N 118.252 118.252 121.426 -3.174 RESID 66 (A): CA 53.000 53.000 53.386 -0.386 RESID 66 (A): CB 16.724 16.724 18.398 -1.674 RESID 67 (D): N 122.174 122.174 119.212 2.962 RESID 67 (D): CA 54.295 54.295 54.429 -0.134 RESID 67 (D): CB 40.741 40.741 40.847 -0.106 RESID 68 (R): N 114.787 114.787 120.090 -5.303 RESID 68 (R): CA 57.101 57.101 57.169 -0.068 RESID 68 (R): CB 28.636 28.636 29.639 -1.003 RESID 69 (C): N 113.352 113.352 120.001 -6.649 RESID 69 (C): CA 57.520 57.520 59.342 -1.822 RESID 69 (C): CB 25.385 25.385 26.504 -1.119 RESID 70 (G): N 108.658 108.658 109.373 -0.715 RESID 70 (G): CA 44.152 44.152 45.623 -1.471 RESID 71 (G): N 105.700 105.700 107.626 -1.926 RESID 71 (G): CA 42.611 42.611 44.896 -2.285 RESID 72 (L): N 118.948 118.948 121.923 -2.975 RESID 72 (L): CA 50.572 50.572 53.828 -3.256 RESID 72 (L): CB 43.132 43.132 43.462 -0.330 RESID 73 (H): N 120.035 120.035 118.913 1.122 RESID 73 (H): CA 52.157 52.157 55.313 -3.156 RESID 73 (H): CB 30.667 30.667 30.863 -0.196 RESID 74 (V): N 121.892 121.892 124.088 -2.196 RESID 74 (V): CA 63.204 63.204 64.007 -0.804 RESID 74 (V): CB 28.886 28.886 32.127 -3.241 RESID 75 (G): N 116.308 116.308 112.735 3.573 RESID 75 (G): CA 42.400 42.400 45.287 -2.887 RESID 76 (D): N 119.933 119.933 121.769 -1.836 RESID 76 (D): CA 53.443 53.443 54.748 -1.305 RESID 76 (D): CB 39.744 39.744 42.444 -2.700 RESID 77 (A): N 122.682 122.682 126.060 -3.378 RESID 77 (A): CA 47.525 47.525 51.642 -4.117 RESID 77 (A): CB 17.679 17.679 19.474 -1.795 RESID 78 (I): N 119.564 119.564 124.422 -4.858 RESID 78 (I): CA 58.888 58.888 61.304 -2.416 RESID 78 (I): CB 35.712 35.712 39.580 -3.868 RESID 79 (L): N 126.215 126.215 127.782 -1.567 RESID 79 (L): CA 53.417 53.417 55.246 -1.829 RESID 79 (L): CB 39.430 39.430 42.563 -3.133 RESID 80 (A): N 116.961 116.961 121.590 -4.629 RESID 80 (A): CA 49.619 49.619 51.817 -2.198 RESID 80 (A): CB 20.198 20.198 20.506 -0.308 RESID 81 (V): N 115.533 115.533 117.580 -2.047 RESID 81 (V): CA 56.150 56.150 61.915 -5.765 RESID 81 (V): CB 32.135 32.135 32.581 -0.446 RESID 82 (N): N 126.719 126.719 119.775 6.944 RESID 82 (N): CA 51.274 51.274 54.701 -3.427 RESID 82 (N): CB 35.078 35.078 37.058 -1.980 RESID 83 (G): N 102.614 102.614 107.385 -4.771 RESID 83 (G): CA 43.097 43.097 45.012 -1.915 RESID 84 (V): N 124.896 124.896 121.164 3.732 RESID 84 (V): CA 60.305 60.305 61.440 -1.135 RESID 84 (V): CB 28.838 28.838 33.504 -4.666 RESID 85 (N): N 125.676 125.676 122.372 3.304 RESID 85 (N): CA 51.954 51.954 52.922 -0.968 RESID 85 (N): CB 36.594 36.594 38.880 -2.286 RESID 86 (L): N 126.803 126.803 123.256 3.547 RESID 86 (L): CA 51.655 51.655 54.739 -3.084 RESID 86 (L): CB 41.020 41.020 42.201 -1.181 RESID 87 (R): N 122.878 122.878 122.793 0.085 RESID 87 (R): CA 56.596 56.596 55.955 0.641 RESID 88 (D): N 117.719 117.719 122.917 -5.198 RESID 88 (D): CA 51.537 51.537 54.055 -2.518 RESID 88 (D): CB 39.076 39.076 42.620 -3.544 RESID 89 (T): N 110.895 110.895 116.483 -5.588 RESID 89 (T): CA 59.675 59.675 63.497 -3.822 RESID 89 (T): CB 68.534 68.534 68.193 0.341 RESID 90 (K): N 124.873 124.873 120.819 4.054 RESID 90 (K): CA 54.570 54.570 56.329 -1.759 RESID 91 (H): N 124.719 124.719 120.228 4.491 RESID 91 (H): CA 60.761 60.761 58.037 2.724 RESID 91 (H): CB 28.360 28.360 30.252 -1.892 RESID 92 (K): N 115.079 115.079 120.879 -5.800 RESID 92 (K): CA 57.157 57.157 57.413 -0.256 RESID 92 (K): CB 29.783 29.783 32.629 -2.846 RESID 93 (E): N 118.333 118.333 120.442 -2.109 RESID 93 (E): CA 56.419 56.419 57.155 -0.736 RESID 93 (E): CB 27.474 27.474 29.794 -2.320 RESID 94 (A): N 122.048 122.048 123.245 -1.197 RESID 94 (A): CA 53.239 53.239 53.517 -0.278 RESID 94 (A): CB 16.104 16.104 18.266 -2.162 RESID 95 (V): N 117.243 117.243 118.593 -1.350 RESID 95 (V): CA 64.981 64.981 64.858 0.123 RESID 95 (V): CB 29.339 29.339 30.069 -0.730 RESID 96 (T): N 117.301 117.301 114.123 3.178 RESID 96 (T): CA 64.797 64.797 63.803 0.994 RESID 96 (T): CB 66.627 66.627 68.492 -1.865 RESID 97 (I): N 122.420 122.420 121.530 0.890 RESID 97 (I): CA 63.240 63.240 62.539 0.701 RESID 97 (I): CB 36.450 36.450 37.823 -1.373 RESID 98 (L): N 120.107 120.107 119.240 0.867 RESID 98 (L): CA 56.789 56.789 56.160 0.629 RESID 98 (L): CB 39.013 39.013 40.592 -1.579 RESID 99 (S): N 112.880 112.880 116.133 -3.253 RESID 99 (S): CA 58.819 58.819 59.808 -0.989 RESID 99 (S): CB 61.198 61.198 62.581 -1.383 RESID 100 (Q): N 117.981 117.981 120.925 -2.944 RESID 100 (Q): CA 53.348 53.348 55.384 -2.036 RESID 100 (Q): CB 27.032 27.032 28.333 -1.301 RESID 101 (Q): N 115.893 115.893 119.323 -3.430 RESID 101 (Q): CA 52.015 52.015 54.675 -2.660 RESID 101 (Q): CB 25.793 25.793 29.320 -3.527 RESID 102 (R): N 121.538 121.538 120.787 0.751 RESID 102 (R): CA 52.901 52.901 55.943 -3.042 RESID 102 (R): CB 31.633 31.633 32.335 -0.702 RESID 103 (G): N 109.723 109.723 109.645 0.078 RESID 103 (G): CA 44.295 44.295 44.733 -0.438 RESID 104 (E): N 125.678 125.678 120.149 5.529 RESID 104 (E): CA 53.839 53.839 55.862 -2.023 RESID 104 (E): CB 27.639 27.639 31.487 -3.848 RESID 105 (I): N 128.616 128.616 123.884 4.732 RESID 105 (I): CA 58.409 58.409 60.947 -2.538 RESID 105 (I): CB 38.443 38.443 39.066 -0.622 RESID 106 (E): N 126.992 126.992 127.495 -0.503 RESID 106 (E): CA 52.656 52.656 56.010 -3.354 RESID 106 (E): CB 30.054 30.054 30.509 -0.455 RESID 107 (F): N 127.766 127.766 123.394 4.372 RESID 107 (F): CA 54.576 54.576 57.376 -2.800 RESID 107 (F): CB 40.088 40.088 40.404 -0.316 RESID 108 (E): N 122.925 122.925 124.237 -1.312 RESID 108 (E): CA 53.586 53.586 55.558 -1.972 RESID 108 (E): CB 29.430 29.430 31.628 -2.198 RESID 109 (V): N 117.483 117.483 119.952 -2.469 RESID 109 (V): CA 55.905 55.905 61.499 -5.595 RESID 109 (V): CB 34.864 34.864 33.803 1.061 RESID 110 (V): N 116.769 116.769 123.231 -6.462 RESID 110 (V): CA 57.952 57.952 61.795 -3.843 RESID 110 (V): CB 33.326 33.326 33.369 -0.043 RESID 111 (Y): N 129.843 129.843 126.156 3.687 RESID 111 (Y): CA 56.831 56.831 57.604 -0.773 RESID 111 (Y): CB 36.472 36.472 39.136 -2.664 N HA C CA CB H RESID 29 (R): 1.260 ----- ----- -2.959 -2.669 ----- RESID 30 (K): -2.271 ----- ----- -3.190 -2.277 ----- RESID 31 (V): 1.239 ----- ----- -2.283 1.167 ----- RESID 32 (L): 1.604 ----- ----- -3.564 -1.830 ----- RESID 33 (L): 0.987 ----- ----- -2.301 -0.143 ----- RESID 34 (L): -1.526 ----- ----- -2.921 -1.871 ----- RESID 35 (K): 1.031 ----- ----- -3.505 -0.387 ----- RESID 36 (E): 4.465 ----- ----- -2.067 ----- ----- RESID 38 (H): ----- ----- ----- -3.677 0.284 ----- RESID 39 (E): -0.737 ----- ----- -4.769 0.870 ----- RESID 40 (G): 0.332 ----- ----- -3.252 ----- ----- RESID 41 (L): ----- ----- ----- -1.632 -0.440 ----- RESID 43 (I): ----- ----- ----- -3.517 -0.088 ----- RESID 44 (S): -1.455 ----- ----- -2.558 ----- ----- RESID 45 (I): -5.502 ----- ----- -4.048 0.208 ----- RESID 46 (T): 1.341 ----- ----- -4.751 -1.134 ----- RESID 47 (G): -0.487 ----- ----- -2.533 ----- ----- RESID 48 (G): -1.158 ----- ----- -3.880 ----- ----- RESID 49 (K): -0.138 ----- ----- -0.838 -1.317 ----- RESID 50 (E): ----- ----- ----- -0.383 -3.765 ----- RESID 51 (H): -1.057 ----- ----- -3.173 -0.360 ----- RESID 52 (G): -3.151 ----- ----- -2.188 ----- ----- RESID 53 (V): -3.850 ----- ----- -4.314 -2.055 ----- RESID 54 (P): ----- ----- ----- -2.472 -1.564 ----- RESID 55 (I): -3.773 ----- ----- -4.586 -3.874 ----- RESID 56 (L): -0.150 ----- ----- -3.715 0.290 ----- RESID 57 (I): -4.580 ----- ----- -1.294 -4.266 ----- RESID 58 (S): 6.852 ----- ----- -1.576 -1.065 ----- RESID 59 (E): -2.029 ----- ----- -1.634 1.158 ----- RESID 60 (I): -1.899 ----- ----- -3.786 -2.550 ----- RESID 61 (H): 2.372 ----- ----- -2.574 -1.853 ----- RESID 62 (P): ----- ----- ----- -1.967 -2.352 ----- RESID 63 (G): 3.167 ----- ----- -1.909 ----- ----- RESID 64 (Q): 1.325 ----- ----- -0.123 ----- ----- RESID 65 (P): ----- ----- ----- 1.502 -2.097 ----- RESID 66 (A): -3.174 ----- ----- -0.386 -1.674 ----- RESID 67 (D): 2.962 ----- ----- -0.134 -0.106 ----- RESID 68 (R): -5.303 ----- ----- -0.068 -1.003 ----- RESID 69 (C): -6.649 ----- ----- -1.822 -1.119 ----- RESID 70 (G): -0.715 ----- ----- -1.471 ----- ----- RESID 71 (G): -1.926 ----- ----- -2.285 ----- ----- RESID 72 (L): -2.975 ----- ----- -3.256 -0.330 ----- RESID 73 (H): 1.122 ----- ----- -3.156 -0.196 ----- RESID 74 (V): -2.196 ----- ----- -0.804 -3.241 ----- RESID 75 (G): 3.573 ----- ----- -2.887 ----- ----- RESID 76 (D): -1.836 ----- ----- -1.305 -2.700 ----- RESID 77 (A): -3.378 ----- ----- -4.117 -1.795 ----- RESID 78 (I): -4.858 ----- ----- -2.416 -3.868 ----- RESID 79 (L): -1.567 ----- ----- -1.829 -3.133 ----- RESID 80 (A): -4.629 ----- ----- -2.198 -0.308 ----- RESID 81 (V): -2.047 ----- ----- -5.765 -0.446 ----- RESID 82 (N): 6.944 ----- ----- -3.427 -1.980 ----- RESID 83 (G): -4.771 ----- ----- -1.915 ----- ----- RESID 84 (V): 3.732 ----- ----- -1.135 -4.666 ----- RESID 85 (N): 3.304 ----- ----- -0.968 -2.286 ----- RESID 86 (L): 3.547 ----- ----- -3.084 -1.181 ----- RESID 87 (R): 0.085 ----- ----- 0.641 ----- ----- RESID 88 (D): -5.198 ----- ----- -2.518 -3.544 ----- RESID 89 (T): -5.588 ----- ----- -3.822 0.341 ----- RESID 90 (K): 4.054 ----- ----- -1.759 ----- ----- RESID 91 (H): 4.491 ----- ----- 2.724 -1.892 ----- RESID 92 (K): -5.800 ----- ----- -0.256 -2.846 ----- RESID 93 (E): -2.109 ----- ----- -0.736 -2.320 ----- RESID 94 (A): -1.197 ----- ----- -0.278 -2.162 ----- RESID 95 (V): -1.350 ----- ----- 0.123 -0.730 ----- RESID 96 (T): 3.178 ----- ----- 0.994 -1.865 ----- RESID 97 (I): 0.890 ----- ----- 0.701 -1.373 ----- RESID 98 (L): 0.867 ----- ----- 0.629 -1.579 ----- RESID 99 (S): -3.253 ----- ----- -0.989 -1.383 ----- RESID 100 (Q): -2.944 ----- ----- -2.036 -1.301 ----- RESID 101 (Q): -3.430 ----- ----- -2.660 -3.527 ----- RESID 102 (R): 0.751 ----- ----- -3.042 -0.702 ----- RESID 103 (G): 0.078 ----- ----- -0.438 ----- ----- RESID 104 (E): 5.529 ----- ----- -2.023 -3.848 ----- RESID 105 (I): 4.732 ----- ----- -2.538 -0.622 ----- RESID 106 (E): -0.503 ----- ----- -3.354 -0.455 ----- RESID 107 (F): 4.372 ----- ----- -2.800 -0.316 ----- RESID 108 (E): -1.312 ----- ----- -1.972 -2.198 ----- RESID 109 (V): -2.469 ----- ----- -5.595 1.061 ----- RESID 110 (V): -6.462 ----- ----- -3.843 -0.043 ----- RESID 111 (Y): 3.687 ----- ----- -0.773 -2.664 ----- DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 75 Average Difference: 0.493 +/- 3.287 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.658 ppm Count: 82 Average Difference: 2.115 +/- 1.621 ppm DATA CS_STAT_INFO CB RMS: 2.042 ppm Count: 67 Average Difference: 1.500 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 123.111 -1.152 RESID 28 (I): CA 60.071 60.071 60.801 -0.730 RESID 28 (I): CB 36.210 36.210 38.712 -2.502 RESID 29 (R): N 127.240 127.240 126.837 0.403 RESID 29 (R): CA 52.419 52.419 55.160 -2.741 RESID 29 (R): CB 29.075 29.075 31.886 -2.811 RESID 30 (K): N 120.323 120.323 122.702 -2.379 RESID 30 (K): CA 52.616 52.616 55.904 -3.288 RESID 30 (K): CB 31.532 31.532 33.957 -2.425 RESID 31 (V): N 125.472 125.472 124.637 0.835 RESID 31 (V): CA 58.956 58.956 61.288 -2.332 RESID 31 (V): CB 34.058 34.058 32.811 1.247 RESID 32 (L): N 128.344 128.344 126.957 1.387 RESID 32 (L): CA 51.517 51.517 54.961 -3.444 RESID 32 (L): CB 41.460 41.460 43.389 -1.929 RESID 33 (L): N 127.285 127.285 126.497 0.788 RESID 33 (L): CA 52.288 52.288 54.509 -2.221 RESID 33 (L): CB 43.190 43.190 43.120 0.070 RESID 34 (L): N 125.280 125.280 126.823 -1.543 RESID 34 (L): CA 51.585 51.585 54.492 -2.907 RESID 34 (L): CB 41.323 41.323 43.102 -1.779 RESID 35 (K): N 123.438 123.438 121.875 1.563 RESID 35 (K): CA 52.071 52.071 55.881 -3.810 RESID 35 (K): CB 33.892 33.892 34.442 -0.550 RESID 36 (E): N 125.677 125.677 122.681 2.996 RESID 36 (E): CA 53.582 53.582 55.837 -2.255 RESID 38 (H): CA 53.922 53.922 58.657 -4.735 RESID 38 (H): CB 28.061 28.061 29.541 -1.480 RESID 39 (E): N 120.209 120.209 116.580 3.629 RESID 39 (E): CA 52.726 52.726 56.675 -3.949 RESID 39 (E): CB 30.445 30.445 28.773 1.671 RESID 40 (G): N 108.547 108.547 108.251 0.296 RESID 40 (G): CA 41.510 41.510 45.488 -3.978 RESID 41 (L): CA 55.039 55.039 56.684 -1.645 RESID 41 (L): CB 41.972 41.972 42.300 -0.328 RESID 43 (I): CA 56.373 56.373 59.954 -3.581 RESID 43 (I): CB 40.222 40.222 40.127 0.095 RESID 44 (S): N 117.527 117.527 120.906 -3.379 RESID 44 (S): CA 55.141 55.141 57.596 -2.454 RESID 45 (I): N 116.121 116.121 121.522 -5.401 RESID 45 (I): CA 56.487 56.487 60.428 -3.941 RESID 45 (I): CB 40.757 40.757 40.675 0.082 RESID 46 (T): N 115.974 115.974 114.434 1.540 RESID 46 (T): CA 56.999 56.999 61.948 -4.949 RESID 46 (T): CB 69.003 69.003 70.350 -1.347 RESID 47 (G): N 107.491 107.491 109.185 -1.694 RESID 47 (G): CA 42.890 42.890 45.285 -2.395 RESID 48 (G): N 106.552 106.552 107.676 -1.124 RESID 48 (G): CA 41.819 41.819 45.691 -3.872 RESID 49 (K): N 120.570 120.570 120.101 0.469 RESID 49 (K): CA 57.163 57.163 57.733 -0.570 RESID 49 (K): CB 31.166 31.166 32.588 -1.422 RESID 50 (E): CA 56.742 56.742 57.520 -0.778 RESID 50 (E): CB 25.707 25.707 29.439 -3.732 RESID 51 (H): N 118.188 118.188 118.803 -0.615 RESID 51 (H): CA 53.198 53.198 56.303 -3.105 RESID 51 (H): CB 30.349 30.349 30.646 -0.297 RESID 52 (G): N 107.553 107.553 110.765 -3.212 RESID 52 (G): CA 43.849 43.849 45.933 -2.084 RESID 53 (V): N 112.183 112.183 118.144 -5.961 RESID 53 (V): CA 56.056 56.056 60.323 -4.267 RESID 53 (V): CB 32.061 32.061 33.961 -1.900 RESID 54 (P): CA 59.991 59.991 62.524 -2.533 RESID 54 (P): CB 30.505 30.505 32.014 -1.509 RESID 55 (I): N 118.060 118.060 121.477 -3.417 RESID 55 (I): CA 56.840 56.840 61.345 -4.505 RESID 55 (I): CB 32.341 32.341 37.153 -4.812 RESID 56 (L): N 128.674 128.674 128.778 -0.104 RESID 56 (L): CA 50.633 50.633 54.138 -3.505 RESID 56 (L): CB 43.818 43.818 43.668 0.150 RESID 57 (I): N 119.781 119.781 122.746 -2.965 RESID 57 (I): CA 60.895 60.895 62.168 -1.273 RESID 57 (I): CB 34.806 34.806 39.009 -4.203 RESID 58 (S): N 125.216 125.216 119.168 6.048 RESID 58 (S): CA 56.128 56.128 58.009 -1.881 RESID 58 (S): CB 62.471 62.471 63.433 -0.962 RESID 59 (E): N 119.507 119.507 121.778 -2.271 RESID 59 (E): CA 54.405 54.405 56.087 -1.682 RESID 59 (E): CB 32.308 32.308 30.877 1.431 RESID 60 (I): N 123.253 123.253 125.133 -1.880 RESID 60 (I): CA 56.995 56.995 60.728 -3.733 RESID 60 (I): CB 36.345 36.345 38.803 -2.458 RESID 61 (H): N 127.960 127.960 125.901 2.059 RESID 61 (H): CA 51.619 51.619 54.086 -2.467 RESID 61 (H): CB 28.154 28.154 29.862 -1.708 RESID 62 (P): CA 61.825 61.825 64.342 -2.517 RESID 62 (P): CB 29.757 29.757 32.037 -2.280 RESID 63 (G): N 113.000 113.000 111.150 1.850 RESID 63 (G): CA 43.396 43.396 45.218 -1.821 RESID 64 (Q): N 120.180 120.180 119.735 0.445 RESID 64 (Q): CA 53.359 53.359 54.405 -1.046 RESID 65 (P): CA 66.193 66.193 65.382 0.811 RESID 65 (P): CB 29.663 29.663 31.348 -1.685 RESID 66 (A): N 118.252 118.252 121.134 -2.882 RESID 66 (A): CA 53.000 53.000 53.329 -0.329 RESID 66 (A): CB 16.724 16.724 18.390 -1.666 RESID 67 (D): N 122.174 122.174 119.504 2.670 RESID 67 (D): CA 54.295 54.295 54.100 0.195 RESID 67 (D): CB 40.741 40.741 40.790 -0.049 RESID 68 (R): N 114.787 114.787 120.081 -5.294 RESID 68 (R): CA 57.101 57.101 56.127 0.974 RESID 68 (R): CB 28.636 28.636 30.002 -1.366 RESID 69 (C): N 113.352 113.352 117.444 -4.092 RESID 69 (C): CA 57.520 57.520 59.564 -2.044 RESID 69 (C): CB 25.385 25.385 25.975 -0.590 RESID 70 (G): N 108.658 108.658 108.612 0.046 RESID 70 (G): CA 44.152 44.152 47.251 -3.099 RESID 71 (G): N 105.700 105.700 107.539 -1.839 RESID 71 (G): CA 42.611 42.611 45.179 -2.568 RESID 72 (L): N 118.948 118.948 120.766 -1.818 RESID 72 (L): CA 50.572 50.572 54.033 -3.461 RESID 72 (L): CB 43.132 43.132 43.475 -0.343 RESID 73 (H): N 120.035 120.035 118.681 1.354 RESID 73 (H): CA 52.157 52.157 55.327 -3.170 RESID 73 (H): CB 30.667 30.667 30.950 -0.283 RESID 74 (V): N 121.892 121.892 123.110 -1.218 RESID 74 (V): CA 63.204 63.204 63.860 -0.656 RESID 74 (V): CB 28.886 28.886 32.194 -3.308 RESID 75 (G): N 116.308 116.308 112.105 4.203 RESID 75 (G): CA 42.400 42.400 45.355 -2.955 RESID 76 (D): N 119.933 119.933 121.570 -1.637 RESID 76 (D): CA 53.443 53.443 54.604 -1.161 RESID 76 (D): CB 39.744 39.744 42.365 -2.621 RESID 77 (A): N 122.682 122.682 125.842 -3.160 RESID 77 (A): CA 47.525 47.525 51.492 -3.967 RESID 77 (A): CB 17.679 17.679 19.093 -1.414 RESID 78 (I): N 119.564 119.564 124.073 -4.509 RESID 78 (I): CA 58.888 58.888 60.594 -1.706 RESID 78 (I): CB 35.712 35.712 38.849 -3.137 RESID 79 (L): N 126.215 126.215 128.156 -1.941 RESID 79 (L): CA 53.417 53.417 55.721 -2.304 RESID 79 (L): CB 39.430 39.430 39.967 -0.537 RESID 80 (A): N 116.961 116.961 122.152 -5.191 RESID 80 (A): CA 49.619 49.619 51.823 -2.204 RESID 80 (A): CB 20.198 20.198 20.247 -0.049 RESID 81 (V): N 115.533 115.533 117.758 -2.225 RESID 81 (V): CA 56.150 56.150 61.871 -5.721 RESID 81 (V): CB 32.135 32.135 32.751 -0.616 RESID 82 (N): N 126.719 126.719 118.883 7.836 RESID 82 (N): CA 51.274 51.274 55.093 -3.819 RESID 82 (N): CB 35.078 35.078 36.891 -1.813 RESID 83 (G): N 102.614 102.614 106.053 -3.439 RESID 83 (G): CA 43.097 43.097 45.038 -1.941 RESID 84 (V): N 124.896 124.896 120.489 4.407 RESID 84 (V): CA 60.305 60.305 60.944 -0.639 RESID 84 (V): CB 28.838 28.838 33.316 -4.478 RESID 85 (N): N 125.676 125.676 122.307 3.369 RESID 85 (N): CA 51.954 51.954 53.104 -1.150 RESID 85 (N): CB 36.594 36.594 38.926 -2.332 RESID 86 (L): N 126.803 126.803 124.486 2.317 RESID 86 (L): CA 51.655 51.655 54.755 -3.100 RESID 86 (L): CB 41.020 41.020 42.334 -1.314 RESID 87 (R): N 122.878 122.878 122.173 0.705 RESID 87 (R): CA 56.596 56.596 55.735 0.861 RESID 88 (D): N 117.719 117.719 121.634 -3.915 RESID 88 (D): CA 51.537 51.537 53.906 -2.369 RESID 88 (D): CB 39.076 39.076 42.448 -3.372 RESID 89 (T): N 110.895 110.895 116.698 -5.803 RESID 89 (T): CA 59.675 59.675 63.933 -4.258 RESID 89 (T): CB 68.534 68.534 67.972 0.562 RESID 90 (K): N 124.873 124.873 121.611 3.262 RESID 90 (K): CA 54.570 54.570 56.523 -1.952 RESID 91 (H): N 124.719 124.719 121.626 3.093 RESID 91 (H): CA 60.761 60.761 57.676 3.084 RESID 91 (H): CB 28.360 28.360 30.225 -1.865 RESID 92 (K): N 115.079 115.079 120.980 -5.901 RESID 92 (K): CA 57.157 57.157 57.035 0.122 RESID 92 (K): CB 29.783 29.783 32.600 -2.817 RESID 93 (E): N 118.333 118.333 120.793 -2.460 RESID 93 (E): CA 56.419 56.419 57.136 -0.717 RESID 93 (E): CB 27.474 27.474 29.886 -2.412 RESID 94 (A): N 122.048 122.048 123.019 -0.971 RESID 94 (A): CA 53.239 53.239 52.678 0.561 RESID 94 (A): CB 16.104 16.104 18.295 -2.191 RESID 95 (V): N 117.243 117.243 119.632 -2.389 RESID 95 (V): CA 64.981 64.981 65.132 -0.151 RESID 95 (V): CB 29.339 29.339 31.367 -2.028 RESID 96 (T): N 117.301 117.301 113.485 3.816 RESID 96 (T): CA 64.797 64.797 64.051 0.746 RESID 96 (T): CB 66.627 66.627 68.590 -1.963 RESID 97 (I): N 122.420 122.420 121.421 0.999 RESID 97 (I): CA 63.240 63.240 62.474 0.766 RESID 97 (I): CB 36.450 36.450 37.836 -1.386 RESID 98 (L): N 120.107 120.107 120.357 -0.250 RESID 98 (L): CA 56.789 56.789 56.362 0.427 RESID 98 (L): CB 39.013 39.013 40.337 -1.325 RESID 99 (S): N 112.880 112.880 115.449 -2.569 RESID 99 (S): CA 58.819 58.819 59.473 -0.654 RESID 99 (S): CB 61.198 61.198 62.342 -1.144 RESID 100 (Q): N 117.981 117.981 120.937 -2.956 RESID 100 (Q): CA 53.348 53.348 56.415 -3.067 RESID 100 (Q): CB 27.032 27.032 28.268 -1.236 RESID 101 (Q): N 115.893 115.893 120.818 -4.925 RESID 101 (Q): CA 52.015 52.015 56.710 -4.695 RESID 101 (Q): CB 25.793 25.793 29.313 -3.520 RESID 102 (R): N 121.538 121.538 119.573 1.965 RESID 102 (R): CA 52.901 52.901 56.369 -3.468 RESID 102 (R): CB 31.633 31.633 31.746 -0.113 RESID 103 (G): N 109.723 109.723 110.005 -0.282 RESID 103 (G): CA 44.295 44.295 45.485 -1.190 RESID 104 (E): N 125.678 125.678 121.409 4.269 RESID 104 (E): CA 53.839 53.839 55.707 -1.868 RESID 104 (E): CB 27.639 27.639 30.814 -3.175 RESID 105 (I): N 128.616 128.616 124.003 4.613 RESID 105 (I): CA 58.409 58.409 60.824 -2.415 RESID 105 (I): CB 38.443 38.443 38.528 -0.085 RESID 106 (E): N 126.992 126.992 127.061 -0.069 RESID 106 (E): CA 52.656 52.656 56.066 -3.410 RESID 106 (E): CB 30.054 30.054 30.433 -0.379 RESID 107 (F): N 127.766 127.766 123.515 4.251 RESID 107 (F): CA 54.576 54.576 57.229 -2.653 RESID 107 (F): CB 40.088 40.088 40.406 -0.318 RESID 108 (E): N 122.925 122.925 124.174 -1.249 RESID 108 (E): CA 53.586 53.586 55.691 -2.105 RESID 108 (E): CB 29.430 29.430 31.518 -2.088 RESID 109 (V): N 117.483 117.483 119.840 -2.357 RESID 109 (V): CA 55.905 55.905 61.451 -5.546 RESID 109 (V): CB 34.864 34.864 33.912 0.952 RESID 110 (V): N 116.769 116.769 122.992 -6.223 RESID 110 (V): CA 57.952 57.952 61.813 -3.861 RESID 110 (V): CB 33.326 33.326 33.367 -0.041 RESID 111 (Y): N 129.843 129.843 125.412 4.431 RESID 111 (Y): CA 56.831 56.831 58.090 -1.259 RESID 111 (Y): CB 36.472 36.472 39.358 -2.885 N HA C CA CB H RESID 29 (R): 0.403 ----- ----- -2.741 -2.811 ----- RESID 30 (K): -2.379 ----- ----- -3.288 -2.425 ----- RESID 31 (V): 0.835 ----- ----- -2.332 1.247 ----- RESID 32 (L): 1.387 ----- ----- -3.444 -1.929 ----- RESID 33 (L): 0.788 ----- ----- -2.221 0.070 ----- RESID 34 (L): -1.543 ----- ----- -2.907 -1.779 ----- RESID 35 (K): 1.563 ----- ----- -3.810 -0.550 ----- RESID 36 (E): 2.996 ----- ----- -2.255 ----- ----- RESID 38 (H): ----- ----- ----- -4.735 -1.480 ----- RESID 39 (E): 3.629 ----- ----- -3.949 1.671 ----- RESID 40 (G): 0.296 ----- ----- -3.978 ----- ----- RESID 41 (L): ----- ----- ----- -1.645 -0.328 ----- RESID 43 (I): ----- ----- ----- -3.581 0.095 ----- RESID 44 (S): -3.379 ----- ----- -2.454 ----- ----- RESID 45 (I): -5.401 ----- ----- -3.941 0.082 ----- RESID 46 (T): 1.540 ----- ----- -4.949 -1.347 ----- RESID 47 (G): -1.694 ----- ----- -2.395 ----- ----- RESID 48 (G): -1.124 ----- ----- -3.872 ----- ----- RESID 49 (K): 0.469 ----- ----- -0.570 -1.422 ----- RESID 50 (E): ----- ----- ----- -0.778 -3.732 ----- RESID 51 (H): -0.615 ----- ----- -3.105 -0.297 ----- RESID 52 (G): -3.212 ----- ----- -2.084 ----- ----- RESID 53 (V): -5.961 ----- ----- -4.267 -1.900 ----- RESID 54 (P): ----- ----- ----- -2.533 -1.509 ----- RESID 55 (I): -3.417 ----- ----- -4.505 -4.812 ----- RESID 56 (L): -0.104 ----- ----- -3.505 0.150 ----- RESID 57 (I): -2.965 ----- ----- -1.273 -4.203 ----- RESID 58 (S): 6.048 ----- ----- -1.881 -0.962 ----- RESID 59 (E): -2.271 ----- ----- -1.682 1.431 ----- RESID 60 (I): -1.880 ----- ----- -3.733 -2.458 ----- RESID 61 (H): 2.059 ----- ----- -2.467 -1.708 ----- RESID 62 (P): ----- ----- ----- -2.517 -2.280 ----- RESID 63 (G): 1.850 ----- ----- -1.821 ----- ----- RESID 64 (Q): 0.445 ----- ----- -1.046 ----- ----- RESID 65 (P): ----- ----- ----- 0.811 -1.685 ----- RESID 66 (A): -2.882 ----- ----- -0.329 -1.666 ----- RESID 67 (D): 2.670 ----- ----- 0.195 -0.049 ----- RESID 68 (R): -5.294 ----- ----- 0.974 -1.366 ----- RESID 69 (C): -4.092 ----- ----- -2.044 -0.590 ----- RESID 70 (G): 0.046 ----- ----- -3.099 ----- ----- RESID 71 (G): -1.839 ----- ----- -2.568 ----- ----- RESID 72 (L): -1.818 ----- ----- -3.461 -0.343 ----- RESID 73 (H): 1.354 ----- ----- -3.170 -0.283 ----- RESID 74 (V): -1.218 ----- ----- -0.656 -3.308 ----- RESID 75 (G): 4.203 ----- ----- -2.955 ----- ----- RESID 76 (D): -1.637 ----- ----- -1.161 -2.621 ----- RESID 77 (A): -3.160 ----- ----- -3.967 -1.414 ----- RESID 78 (I): -4.509 ----- ----- -1.706 -3.137 ----- RESID 79 (L): -1.941 ----- ----- -2.304 -0.537 ----- RESID 80 (A): -5.191 ----- ----- -2.204 -0.049 ----- RESID 81 (V): -2.225 ----- ----- -5.721 -0.616 ----- RESID 82 (N): 7.836 ----- ----- -3.819 -1.813 ----- RESID 83 (G): -3.439 ----- ----- -1.941 ----- ----- RESID 84 (V): 4.407 ----- ----- -0.639 -4.478 ----- RESID 85 (N): 3.369 ----- ----- -1.150 -2.332 ----- RESID 86 (L): 2.317 ----- ----- -3.100 -1.314 ----- RESID 87 (R): 0.705 ----- ----- 0.861 ----- ----- RESID 88 (D): -3.915 ----- ----- -2.369 -3.372 ----- RESID 89 (T): -5.803 ----- ----- -4.258 0.562 ----- RESID 90 (K): 3.262 ----- ----- -1.952 ----- ----- RESID 91 (H): 3.093 ----- ----- 3.084 -1.865 ----- RESID 92 (K): -5.901 ----- ----- 0.122 -2.817 ----- RESID 93 (E): -2.460 ----- ----- -0.717 -2.412 ----- RESID 94 (A): -0.971 ----- ----- 0.561 -2.191 ----- RESID 95 (V): -2.389 ----- ----- -0.151 -2.028 ----- RESID 96 (T): 3.816 ----- ----- 0.746 -1.963 ----- RESID 97 (I): 0.999 ----- ----- 0.766 -1.386 ----- RESID 98 (L): -0.250 ----- ----- 0.427 -1.325 ----- RESID 99 (S): -2.569 ----- ----- -0.654 -1.144 ----- RESID 100 (Q): -2.956 ----- ----- -3.067 -1.236 ----- RESID 101 (Q): -4.925 ----- ----- -4.695 -3.520 ----- RESID 102 (R): 1.965 ----- ----- -3.468 -0.113 ----- RESID 103 (G): -0.282 ----- ----- -1.190 ----- ----- RESID 104 (E): 4.269 ----- ----- -1.868 -3.175 ----- RESID 105 (I): 4.613 ----- ----- -2.415 -0.085 ----- RESID 106 (E): -0.069 ----- ----- -3.410 -0.379 ----- RESID 107 (F): 4.251 ----- ----- -2.653 -0.318 ----- RESID 108 (E): -1.249 ----- ----- -2.105 -2.088 ----- RESID 109 (V): -2.357 ----- ----- -5.546 0.952 ----- RESID 110 (V): -6.223 ----- ----- -3.861 -0.041 ----- RESID 111 (Y): 4.431 ----- ----- -1.259 -2.885 ----- DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 75 Average Difference: 0.490 +/- 3.188 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.765 ppm Count: 82 Average Difference: 2.196 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 2.004 ppm Count: 67 Average Difference: 1.435 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 121.178 0.781 RESID 28 (I): CA 60.071 60.071 61.008 -0.937 RESID 28 (I): CB 36.210 36.210 38.730 -2.520 RESID 29 (R): N 127.240 127.240 125.938 1.302 RESID 29 (R): CA 52.419 52.419 55.348 -2.929 RESID 29 (R): CB 29.075 29.075 31.778 -2.703 RESID 30 (K): N 120.323 120.323 122.862 -2.539 RESID 30 (K): CA 52.616 52.616 55.806 -3.190 RESID 30 (K): CB 31.532 31.532 33.925 -2.393 RESID 31 (V): N 125.472 125.472 124.252 1.220 RESID 31 (V): CA 58.956 58.956 61.226 -2.270 RESID 31 (V): CB 34.058 34.058 32.831 1.227 RESID 32 (L): N 128.344 128.344 126.864 1.480 RESID 32 (L): CA 51.517 51.517 55.128 -3.611 RESID 32 (L): CB 41.460 41.460 43.191 -1.732 RESID 33 (L): N 127.285 127.285 127.287 -0.002 RESID 33 (L): CA 52.288 52.288 54.466 -2.178 RESID 33 (L): CB 43.190 43.190 42.984 0.206 RESID 34 (L): N 125.280 125.280 124.577 0.703 RESID 34 (L): CA 51.585 51.585 54.218 -2.633 RESID 34 (L): CB 41.323 41.323 42.848 -1.525 RESID 35 (K): N 123.438 123.438 122.784 0.654 RESID 35 (K): CA 52.071 52.071 55.803 -3.732 RESID 35 (K): CB 33.892 33.892 34.741 -0.849 RESID 36 (E): N 125.677 125.677 120.410 5.267 RESID 36 (E): CA 53.582 53.582 55.809 -2.228 RESID 38 (H): CA 53.922 53.922 57.814 -3.892 RESID 38 (H): CB 28.061 28.061 30.106 -2.045 RESID 39 (E): N 120.209 120.209 117.544 2.665 RESID 39 (E): CA 52.726 52.726 56.729 -4.003 RESID 39 (E): CB 30.445 30.445 28.619 1.826 RESID 40 (G): N 108.547 108.547 109.028 -0.481 RESID 40 (G): CA 41.510 41.510 44.989 -3.479 RESID 41 (L): CA 55.039 55.039 55.649 -0.610 RESID 41 (L): CB 41.972 41.972 42.416 -0.444 RESID 43 (I): CA 56.373 56.373 59.989 -3.616 RESID 43 (I): CB 40.222 40.222 40.155 0.067 RESID 44 (S): N 117.527 117.527 121.215 -3.688 RESID 44 (S): CA 55.141 55.141 57.583 -2.442 RESID 45 (I): N 116.121 116.121 121.421 -5.300 RESID 45 (I): CA 56.487 56.487 60.333 -3.846 RESID 45 (I): CB 40.757 40.757 40.359 0.398 RESID 46 (T): N 115.974 115.974 114.270 1.704 RESID 46 (T): CA 56.999 56.999 61.935 -4.936 RESID 46 (T): CB 69.003 69.003 70.359 -1.356 RESID 47 (G): N 107.491 107.491 108.908 -1.417 RESID 47 (G): CA 42.890 42.890 45.120 -2.230 RESID 48 (G): N 106.552 106.552 108.032 -1.480 RESID 48 (G): CA 41.819 41.819 45.702 -3.883 RESID 49 (K): N 120.570 120.570 120.586 -0.016 RESID 49 (K): CA 57.163 57.163 57.928 -0.765 RESID 49 (K): CB 31.166 31.166 32.747 -1.581 RESID 50 (E): CA 56.742 56.742 56.715 0.027 RESID 50 (E): CB 25.707 25.707 29.713 -4.006 RESID 51 (H): N 118.188 118.188 119.506 -1.318 RESID 51 (H): CA 53.198 53.198 56.392 -3.194 RESID 51 (H): CB 30.349 30.349 30.562 -0.213 RESID 52 (G): N 107.553 107.553 110.413 -2.860 RESID 52 (G): CA 43.849 43.849 45.873 -2.024 RESID 53 (V): N 112.183 112.183 118.295 -6.112 RESID 53 (V): CA 56.056 56.056 59.919 -3.863 RESID 53 (V): CB 32.061 32.061 34.415 -2.354 RESID 54 (P): CA 59.991 59.991 62.834 -2.843 RESID 54 (P): CB 30.505 30.505 31.955 -1.450 RESID 55 (I): N 118.060 118.060 123.176 -5.116 RESID 55 (I): CA 56.840 56.840 61.278 -4.438 RESID 55 (I): CB 32.341 32.341 36.547 -4.206 RESID 56 (L): N 128.674 128.674 128.761 -0.087 RESID 56 (L): CA 50.633 50.633 54.316 -3.683 RESID 56 (L): CB 43.818 43.818 43.334 0.484 RESID 57 (I): N 119.781 119.781 122.185 -2.404 RESID 57 (I): CA 60.895 60.895 62.227 -1.333 RESID 57 (I): CB 34.806 34.806 38.556 -3.749 RESID 58 (S): N 125.216 125.216 118.657 6.559 RESID 58 (S): CA 56.128 56.128 58.025 -1.897 RESID 58 (S): CB 62.471 62.471 63.591 -1.120 RESID 59 (E): N 119.507 119.507 121.825 -2.318 RESID 59 (E): CA 54.405 54.405 56.198 -1.793 RESID 59 (E): CB 32.308 32.308 30.903 1.405 RESID 60 (I): N 123.253 123.253 125.160 -1.907 RESID 60 (I): CA 56.995 56.995 60.768 -3.773 RESID 60 (I): CB 36.345 36.345 38.928 -2.583 RESID 61 (H): N 127.960 127.960 125.844 2.116 RESID 61 (H): CA 51.619 51.619 54.295 -2.676 RESID 61 (H): CB 28.154 28.154 30.016 -1.862 RESID 62 (P): CA 61.825 61.825 63.588 -1.763 RESID 62 (P): CB 29.757 29.757 32.179 -2.422 RESID 63 (G): N 113.000 113.000 110.211 2.789 RESID 63 (G): CA 43.396 43.396 45.365 -1.969 RESID 64 (Q): N 120.180 120.180 118.849 1.331 RESID 64 (Q): CA 53.359 53.359 53.520 -0.161 RESID 65 (P): CA 66.193 66.193 64.654 1.539 RESID 65 (P): CB 29.663 29.663 31.743 -2.080 RESID 66 (A): N 118.252 118.252 121.293 -3.041 RESID 66 (A): CA 53.000 53.000 53.148 -0.148 RESID 66 (A): CB 16.724 16.724 18.410 -1.686 RESID 67 (D): N 122.174 122.174 119.376 2.798 RESID 67 (D): CA 54.295 54.295 54.099 0.196 RESID 67 (D): CB 40.741 40.741 40.974 -0.233 RESID 68 (R): N 114.787 114.787 120.305 -5.518 RESID 68 (R): CA 57.101 57.101 56.591 0.510 RESID 68 (R): CB 28.636 28.636 30.073 -1.437 RESID 69 (C): N 113.352 113.352 119.862 -6.510 RESID 69 (C): CA 57.520 57.520 59.284 -1.764 RESID 69 (C): CB 25.385 25.385 26.435 -1.050 RESID 70 (G): N 108.658 108.658 109.494 -0.836 RESID 70 (G): CA 44.152 44.152 45.642 -1.490 RESID 71 (G): N 105.700 105.700 107.556 -1.856 RESID 71 (G): CA 42.611 42.611 44.743 -2.132 RESID 72 (L): N 118.948 118.948 123.039 -4.091 RESID 72 (L): CA 50.572 50.572 53.559 -2.986 RESID 72 (L): CB 43.132 43.132 42.865 0.267 RESID 73 (H): N 120.035 120.035 119.051 0.984 RESID 73 (H): CA 52.157 52.157 55.147 -2.990 RESID 73 (H): CB 30.667 30.667 30.727 -0.060 RESID 74 (V): N 121.892 121.892 122.177 -0.285 RESID 74 (V): CA 63.204 63.204 64.504 -1.300 RESID 74 (V): CB 28.886 28.886 32.423 -3.537 RESID 75 (G): N 116.308 116.308 112.160 4.148 RESID 75 (G): CA 42.400 42.400 45.371 -2.971 RESID 76 (D): N 119.933 119.933 121.817 -1.884 RESID 76 (D): CA 53.443 53.443 54.699 -1.256 RESID 76 (D): CB 39.744 39.744 42.342 -2.598 RESID 77 (A): N 122.682 122.682 126.250 -3.568 RESID 77 (A): CA 47.525 47.525 51.555 -4.030 RESID 77 (A): CB 17.679 17.679 19.477 -1.798 RESID 78 (I): N 119.564 119.564 123.017 -3.453 RESID 78 (I): CA 58.888 58.888 61.038 -2.150 RESID 78 (I): CB 35.712 35.712 39.865 -4.153 RESID 79 (L): N 126.215 126.215 126.477 -0.262 RESID 79 (L): CA 53.417 53.417 54.963 -1.546 RESID 79 (L): CB 39.430 39.430 41.930 -2.500 RESID 80 (A): N 116.961 116.961 122.491 -5.530 RESID 80 (A): CA 49.619 49.619 51.861 -2.243 RESID 80 (A): CB 20.198 20.198 20.331 -0.133 RESID 81 (V): N 115.533 115.533 117.522 -1.989 RESID 81 (V): CA 56.150 56.150 61.994 -5.844 RESID 81 (V): CB 32.135 32.135 32.447 -0.312 RESID 82 (N): N 126.719 126.719 120.028 6.691 RESID 82 (N): CA 51.274 51.274 54.508 -3.234 RESID 82 (N): CB 35.078 35.078 37.060 -1.982 RESID 83 (G): N 102.614 102.614 108.764 -6.150 RESID 83 (G): CA 43.097 43.097 45.459 -2.362 RESID 84 (V): N 124.896 124.896 121.231 3.665 RESID 84 (V): CA 60.305 60.305 63.356 -3.051 RESID 84 (V): CB 28.838 28.838 30.330 -1.492 RESID 85 (N): N 125.676 125.676 124.454 1.222 RESID 85 (N): CA 51.954 51.954 52.329 -0.375 RESID 85 (N): CB 36.594 36.594 40.215 -3.622 RESID 86 (L): N 126.803 126.803 123.454 3.349 RESID 86 (L): CA 51.655 51.655 54.310 -2.655 RESID 86 (L): CB 41.020 41.020 42.737 -1.717 RESID 87 (R): N 122.878 122.878 122.628 0.250 RESID 87 (R): CA 56.596 56.596 55.623 0.973 RESID 88 (D): N 117.719 117.719 124.017 -6.298 RESID 88 (D): CA 51.537 51.537 53.771 -2.234 RESID 88 (D): CB 39.076 39.076 42.649 -3.573 RESID 89 (T): N 110.895 110.895 115.294 -4.399 RESID 89 (T): CA 59.675 59.675 62.954 -3.279 RESID 89 (T): CB 68.534 68.534 68.055 0.479 RESID 90 (K): N 124.873 124.873 121.362 3.511 RESID 90 (K): CA 54.570 54.570 56.472 -1.902 RESID 91 (H): N 124.719 124.719 120.398 4.321 RESID 91 (H): CA 60.761 60.761 57.669 3.092 RESID 91 (H): CB 28.360 28.360 30.086 -1.726 RESID 92 (K): N 115.079 115.079 120.726 -5.647 RESID 92 (K): CA 57.157 57.157 56.846 0.311 RESID 92 (K): CB 29.783 29.783 32.333 -2.550 RESID 93 (E): N 118.333 118.333 120.337 -2.004 RESID 93 (E): CA 56.419 56.419 57.057 -0.638 RESID 93 (E): CB 27.474 27.474 29.876 -2.402 RESID 94 (A): N 122.048 122.048 123.312 -1.264 RESID 94 (A): CA 53.239 53.239 52.977 0.262 RESID 94 (A): CB 16.104 16.104 18.658 -2.554 RESID 95 (V): N 117.243 117.243 119.157 -1.914 RESID 95 (V): CA 64.981 64.981 64.778 0.203 RESID 95 (V): CB 29.339 29.339 30.261 -0.922 RESID 96 (T): N 117.301 117.301 113.957 3.344 RESID 96 (T): CA 64.797 64.797 63.749 1.048 RESID 96 (T): CB 66.627 66.627 68.547 -1.920 RESID 97 (I): N 122.420 122.420 121.453 0.967 RESID 97 (I): CA 63.240 63.240 62.474 0.766 RESID 97 (I): CB 36.450 36.450 37.900 -1.450 RESID 98 (L): N 120.107 120.107 119.354 0.753 RESID 98 (L): CA 56.789 56.789 56.346 0.444 RESID 98 (L): CB 39.013 39.013 40.524 -1.511 RESID 99 (S): N 112.880 112.880 115.350 -2.470 RESID 99 (S): CA 58.819 58.819 59.931 -1.112 RESID 99 (S): CB 61.198 61.198 62.890 -1.692 RESID 100 (Q): N 117.981 117.981 120.436 -2.455 RESID 100 (Q): CA 53.348 53.348 56.539 -3.192 RESID 100 (Q): CB 27.032 27.032 28.229 -1.197 RESID 101 (Q): N 115.893 115.893 120.706 -4.813 RESID 101 (Q): CA 52.015 52.015 56.270 -4.255 RESID 101 (Q): CB 25.793 25.793 29.446 -3.653 RESID 102 (R): N 121.538 121.538 120.885 0.653 RESID 102 (R): CA 52.901 52.901 56.118 -3.217 RESID 102 (R): CB 31.633 31.633 31.765 -0.132 RESID 103 (G): N 109.723 109.723 110.079 -0.356 RESID 103 (G): CA 44.295 44.295 45.231 -0.936 RESID 104 (E): N 125.678 125.678 121.370 4.308 RESID 104 (E): CA 53.839 53.839 55.578 -1.739 RESID 104 (E): CB 27.639 27.639 31.367 -3.728 RESID 105 (I): N 128.616 128.616 123.663 4.953 RESID 105 (I): CA 58.409 58.409 60.795 -2.386 RESID 105 (I): CB 38.443 38.443 38.538 -0.095 RESID 106 (E): N 126.992 126.992 127.078 -0.086 RESID 106 (E): CA 52.656 52.656 56.045 -3.389 RESID 106 (E): CB 30.054 30.054 30.355 -0.301 RESID 107 (F): N 127.766 127.766 123.995 3.771 RESID 107 (F): CA 54.576 54.576 57.299 -2.723 RESID 107 (F): CB 40.088 40.088 40.184 -0.096 RESID 108 (E): N 122.925 122.925 124.618 -1.693 RESID 108 (E): CA 53.586 53.586 55.718 -2.132 RESID 108 (E): CB 29.430 29.430 31.516 -2.086 RESID 109 (V): N 117.483 117.483 119.913 -2.430 RESID 109 (V): CA 55.905 55.905 61.500 -5.595 RESID 109 (V): CB 34.864 34.864 33.800 1.064 RESID 110 (V): N 116.769 116.769 123.581 -6.812 RESID 110 (V): CA 57.952 57.952 61.637 -3.685 RESID 110 (V): CB 33.326 33.326 33.950 -0.624 RESID 111 (Y): N 129.843 129.843 124.259 5.584 RESID 111 (Y): CA 56.831 56.831 57.835 -1.004 RESID 111 (Y): CB 36.472 36.472 39.445 -2.973 N HA C CA CB H RESID 29 (R): 1.302 ----- ----- -2.929 -2.703 ----- RESID 30 (K): -2.539 ----- ----- -3.190 -2.393 ----- RESID 31 (V): 1.220 ----- ----- -2.270 1.227 ----- RESID 32 (L): 1.480 ----- ----- -3.611 -1.732 ----- RESID 33 (L): -0.002 ----- ----- -2.178 0.206 ----- RESID 34 (L): 0.703 ----- ----- -2.633 -1.525 ----- RESID 35 (K): 0.654 ----- ----- -3.732 -0.849 ----- RESID 36 (E): 5.267 ----- ----- -2.228 ----- ----- RESID 38 (H): ----- ----- ----- -3.892 -2.045 ----- RESID 39 (E): 2.665 ----- ----- -4.003 1.826 ----- RESID 40 (G): -0.481 ----- ----- -3.479 ----- ----- RESID 41 (L): ----- ----- ----- -0.610 -0.444 ----- RESID 43 (I): ----- ----- ----- -3.616 0.067 ----- RESID 44 (S): -3.688 ----- ----- -2.442 ----- ----- RESID 45 (I): -5.300 ----- ----- -3.846 0.398 ----- RESID 46 (T): 1.704 ----- ----- -4.936 -1.356 ----- RESID 47 (G): -1.417 ----- ----- -2.230 ----- ----- RESID 48 (G): -1.480 ----- ----- -3.883 ----- ----- RESID 49 (K): -0.016 ----- ----- -0.765 -1.581 ----- RESID 50 (E): ----- ----- ----- 0.027 -4.006 ----- RESID 51 (H): -1.318 ----- ----- -3.194 -0.213 ----- RESID 52 (G): -2.860 ----- ----- -2.024 ----- ----- RESID 53 (V): -6.112 ----- ----- -3.863 -2.354 ----- RESID 54 (P): ----- ----- ----- -2.843 -1.450 ----- RESID 55 (I): -5.116 ----- ----- -4.438 -4.206 ----- RESID 56 (L): -0.087 ----- ----- -3.683 0.484 ----- RESID 57 (I): -2.404 ----- ----- -1.333 -3.749 ----- RESID 58 (S): 6.559 ----- ----- -1.897 -1.120 ----- RESID 59 (E): -2.318 ----- ----- -1.793 1.405 ----- RESID 60 (I): -1.907 ----- ----- -3.773 -2.583 ----- RESID 61 (H): 2.116 ----- ----- -2.676 -1.862 ----- RESID 62 (P): ----- ----- ----- -1.763 -2.422 ----- RESID 63 (G): 2.789 ----- ----- -1.969 ----- ----- RESID 64 (Q): 1.331 ----- ----- -0.161 ----- ----- RESID 65 (P): ----- ----- ----- 1.539 -2.080 ----- RESID 66 (A): -3.041 ----- ----- -0.148 -1.686 ----- RESID 67 (D): 2.798 ----- ----- 0.196 -0.233 ----- RESID 68 (R): -5.518 ----- ----- 0.510 -1.437 ----- RESID 69 (C): -6.510 ----- ----- -1.764 -1.050 ----- RESID 70 (G): -0.836 ----- ----- -1.490 ----- ----- RESID 71 (G): -1.856 ----- ----- -2.132 ----- ----- RESID 72 (L): -4.091 ----- ----- -2.986 0.267 ----- RESID 73 (H): 0.984 ----- ----- -2.990 -0.060 ----- RESID 74 (V): -0.285 ----- ----- -1.300 -3.537 ----- RESID 75 (G): 4.148 ----- ----- -2.971 ----- ----- RESID 76 (D): -1.884 ----- ----- -1.256 -2.598 ----- RESID 77 (A): -3.568 ----- ----- -4.030 -1.798 ----- RESID 78 (I): -3.453 ----- ----- -2.150 -4.153 ----- RESID 79 (L): -0.262 ----- ----- -1.546 -2.500 ----- RESID 80 (A): -5.530 ----- ----- -2.243 -0.133 ----- RESID 81 (V): -1.989 ----- ----- -5.844 -0.312 ----- RESID 82 (N): 6.691 ----- ----- -3.234 -1.982 ----- RESID 83 (G): -6.150 ----- ----- -2.362 ----- ----- RESID 84 (V): 3.665 ----- ----- -3.051 -1.492 ----- RESID 85 (N): 1.222 ----- ----- -0.375 -3.622 ----- RESID 86 (L): 3.349 ----- ----- -2.655 -1.717 ----- RESID 87 (R): 0.250 ----- ----- 0.973 ----- ----- RESID 88 (D): -6.298 ----- ----- -2.234 -3.573 ----- RESID 89 (T): -4.399 ----- ----- -3.279 0.479 ----- RESID 90 (K): 3.511 ----- ----- -1.902 ----- ----- RESID 91 (H): 4.321 ----- ----- 3.092 -1.726 ----- RESID 92 (K): -5.647 ----- ----- 0.311 -2.550 ----- RESID 93 (E): -2.004 ----- ----- -0.638 -2.402 ----- RESID 94 (A): -1.264 ----- ----- 0.262 -2.554 ----- RESID 95 (V): -1.914 ----- ----- 0.203 -0.922 ----- RESID 96 (T): 3.344 ----- ----- 1.048 -1.920 ----- RESID 97 (I): 0.967 ----- ----- 0.766 -1.450 ----- RESID 98 (L): 0.753 ----- ----- 0.444 -1.511 ----- RESID 99 (S): -2.470 ----- ----- -1.112 -1.692 ----- RESID 100 (Q): -2.455 ----- ----- -3.192 -1.197 ----- RESID 101 (Q): -4.813 ----- ----- -4.255 -3.653 ----- RESID 102 (R): 0.653 ----- ----- -3.217 -0.132 ----- RESID 103 (G): -0.356 ----- ----- -0.936 ----- ----- RESID 104 (E): 4.308 ----- ----- -1.739 -3.728 ----- RESID 105 (I): 4.953 ----- ----- -2.386 -0.095 ----- RESID 106 (E): -0.086 ----- ----- -3.389 -0.301 ----- RESID 107 (F): 3.771 ----- ----- -2.723 -0.096 ----- RESID 108 (E): -1.693 ----- ----- -2.132 -2.086 ----- RESID 109 (V): -2.430 ----- ----- -5.595 1.064 ----- RESID 110 (V): -6.812 ----- ----- -3.685 -0.624 ----- RESID 111 (Y): 5.584 ----- ----- -1.004 -2.973 ----- DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 75 Average Difference: 0.544 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.676 ppm Count: 82 Average Difference: 2.090 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 2.055 ppm Count: 67 Average Difference: 1.482 +/- 1.435 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 121.216 0.743 RESID 28 (I): CA 60.071 60.071 61.018 -0.947 RESID 28 (I): CB 36.210 36.210 39.123 -2.913 RESID 29 (R): N 127.240 127.240 124.891 2.349 RESID 29 (R): CA 52.419 52.419 55.446 -3.027 RESID 29 (R): CB 29.075 29.075 32.443 -3.368 RESID 30 (K): N 120.323 120.323 122.759 -2.436 RESID 30 (K): CA 52.616 52.616 55.747 -3.131 RESID 30 (K): CB 31.532 31.532 33.930 -2.398 RESID 31 (V): N 125.472 125.472 124.533 0.939 RESID 31 (V): CA 58.956 58.956 61.036 -2.080 RESID 31 (V): CB 34.058 34.058 32.752 1.306 RESID 32 (L): N 128.344 128.344 125.776 2.568 RESID 32 (L): CA 51.517 51.517 54.556 -3.039 RESID 32 (L): CB 41.460 41.460 42.626 -1.166 RESID 33 (L): N 127.285 127.285 127.857 -0.572 RESID 33 (L): CA 52.288 52.288 54.480 -2.192 RESID 33 (L): CB 43.190 43.190 43.463 -0.273 RESID 34 (L): N 125.280 125.280 124.347 0.933 RESID 34 (L): CA 51.585 51.585 54.187 -2.602 RESID 34 (L): CB 41.323 41.323 42.906 -1.583 RESID 35 (K): N 123.438 123.438 122.229 1.209 RESID 35 (K): CA 52.071 52.071 55.647 -3.576 RESID 35 (K): CB 33.892 33.892 34.355 -0.463 RESID 36 (E): N 125.677 125.677 122.613 3.064 RESID 36 (E): CA 53.582 53.582 56.632 -3.050 RESID 38 (H): CA 53.922 53.922 56.269 -2.347 RESID 38 (H): CB 28.061 28.061 29.620 -1.559 RESID 39 (E): N 120.209 120.209 120.726 -0.517 RESID 39 (E): CA 52.726 52.726 57.369 -4.643 RESID 39 (E): CB 30.445 30.445 29.867 0.578 RESID 40 (G): N 108.547 108.547 108.484 0.063 RESID 40 (G): CA 41.510 41.510 45.025 -3.515 RESID 41 (L): CA 55.039 55.039 56.140 -1.101 RESID 41 (L): CB 41.972 41.972 42.218 -0.245 RESID 43 (I): CA 56.373 56.373 59.856 -3.483 RESID 43 (I): CB 40.222 40.222 40.338 -0.116 RESID 44 (S): N 117.527 117.527 119.489 -1.962 RESID 44 (S): CA 55.141 55.141 57.564 -2.423 RESID 45 (I): N 116.121 116.121 121.337 -5.216 RESID 45 (I): CA 56.487 56.487 60.408 -3.921 RESID 45 (I): CB 40.757 40.757 40.312 0.445 RESID 46 (T): N 115.974 115.974 114.430 1.544 RESID 46 (T): CA 56.999 56.999 61.868 -4.869 RESID 46 (T): CB 69.003 69.003 70.124 -1.121 RESID 47 (G): N 107.491 107.491 108.409 -0.918 RESID 47 (G): CA 42.890 42.890 45.103 -2.213 RESID 48 (G): N 106.552 106.552 107.848 -1.296 RESID 48 (G): CA 41.819 41.819 45.435 -3.616 RESID 49 (K): N 120.570 120.570 120.325 0.245 RESID 49 (K): CA 57.163 57.163 57.946 -0.783 RESID 49 (K): CB 31.166 31.166 32.623 -1.457 RESID 50 (E): CA 56.742 56.742 57.215 -0.473 RESID 50 (E): CB 25.707 25.707 29.486 -3.779 RESID 51 (H): N 118.188 118.188 119.231 -1.043 RESID 51 (H): CA 53.198 53.198 56.399 -3.201 RESID 51 (H): CB 30.349 30.349 30.697 -0.348 RESID 52 (G): N 107.553 107.553 110.695 -3.142 RESID 52 (G): CA 43.849 43.849 46.011 -2.163 RESID 53 (V): N 112.183 112.183 116.419 -4.236 RESID 53 (V): CA 56.056 56.056 60.250 -4.194 RESID 53 (V): CB 32.061 32.061 34.270 -2.208 RESID 54 (P): CA 59.991 59.991 62.471 -2.480 RESID 54 (P): CB 30.505 30.505 32.042 -1.538 RESID 55 (I): N 118.060 118.060 122.041 -3.981 RESID 55 (I): CA 56.840 56.840 61.271 -4.431 RESID 55 (I): CB 32.341 32.341 36.232 -3.891 RESID 56 (L): N 128.674 128.674 128.607 0.067 RESID 56 (L): CA 50.633 50.633 54.252 -3.619 RESID 56 (L): CB 43.818 43.818 43.438 0.380 RESID 57 (I): N 119.781 119.781 124.288 -4.507 RESID 57 (I): CA 60.895 60.895 62.164 -1.269 RESID 57 (I): CB 34.806 34.806 39.244 -4.438 RESID 58 (S): N 125.216 125.216 118.665 6.551 RESID 58 (S): CA 56.128 56.128 57.782 -1.654 RESID 58 (S): CB 62.471 62.471 63.455 -0.983 RESID 59 (E): N 119.507 119.507 121.390 -1.883 RESID 59 (E): CA 54.405 54.405 55.958 -1.553 RESID 59 (E): CB 32.308 32.308 31.165 1.143 RESID 60 (I): N 123.253 123.253 125.214 -1.961 RESID 60 (I): CA 56.995 56.995 60.764 -3.769 RESID 60 (I): CB 36.345 36.345 39.120 -2.775 RESID 61 (H): N 127.960 127.960 125.609 2.351 RESID 61 (H): CA 51.619 51.619 54.226 -2.607 RESID 61 (H): CB 28.154 28.154 30.010 -1.856 RESID 62 (P): CA 61.825 61.825 63.688 -1.863 RESID 62 (P): CB 29.757 29.757 32.185 -2.429 RESID 63 (G): N 113.000 113.000 109.507 3.493 RESID 63 (G): CA 43.396 43.396 45.324 -1.927 RESID 64 (Q): N 120.180 120.180 118.924 1.256 RESID 64 (Q): CA 53.359 53.359 53.529 -0.170 RESID 65 (P): CA 66.193 66.193 64.733 1.460 RESID 65 (P): CB 29.663 29.663 31.741 -2.078 RESID 66 (A): N 118.252 118.252 121.358 -3.106 RESID 66 (A): CA 53.000 53.000 53.266 -0.266 RESID 66 (A): CB 16.724 16.724 18.444 -1.720 RESID 67 (D): N 122.174 122.174 119.400 2.774 RESID 67 (D): CA 54.295 54.295 54.444 -0.149 RESID 67 (D): CB 40.741 40.741 41.036 -0.295 RESID 68 (R): N 114.787 114.787 120.625 -5.838 RESID 68 (R): CA 57.101 57.101 57.247 -0.146 RESID 68 (R): CB 28.636 28.636 29.023 -0.387 RESID 69 (C): N 113.352 113.352 119.820 -6.468 RESID 69 (C): CA 57.520 57.520 59.312 -1.792 RESID 69 (C): CB 25.385 25.385 26.324 -0.939 RESID 70 (G): N 108.658 108.658 109.545 -0.887 RESID 70 (G): CA 44.152 44.152 45.666 -1.514 RESID 71 (G): N 105.700 105.700 107.643 -1.943 RESID 71 (G): CA 42.611 42.611 44.812 -2.201 RESID 72 (L): N 118.948 118.948 122.891 -3.943 RESID 72 (L): CA 50.572 50.572 53.483 -2.911 RESID 72 (L): CB 43.132 43.132 43.027 0.105 RESID 73 (H): N 120.035 120.035 118.929 1.106 RESID 73 (H): CA 52.157 52.157 55.266 -3.109 RESID 73 (H): CB 30.667 30.667 30.426 0.241 RESID 74 (V): N 121.892 121.892 122.372 -0.480 RESID 74 (V): CA 63.204 63.204 64.510 -1.306 RESID 74 (V): CB 28.886 28.886 32.446 -3.560 RESID 75 (G): N 116.308 116.308 112.192 4.116 RESID 75 (G): CA 42.400 42.400 45.341 -2.941 RESID 76 (D): N 119.933 119.933 121.838 -1.905 RESID 76 (D): CA 53.443 53.443 54.749 -1.306 RESID 76 (D): CB 39.744 39.744 42.310 -2.566 RESID 77 (A): N 122.682 122.682 125.888 -3.206 RESID 77 (A): CA 47.525 47.525 51.561 -4.036 RESID 77 (A): CB 17.679 17.679 19.502 -1.823 RESID 78 (I): N 119.564 119.564 123.133 -3.569 RESID 78 (I): CA 58.888 58.888 61.046 -2.158 RESID 78 (I): CB 35.712 35.712 39.826 -4.114 RESID 79 (L): N 126.215 126.215 125.748 0.467 RESID 79 (L): CA 53.417 53.417 55.321 -1.904 RESID 79 (L): CB 39.430 39.430 42.699 -3.269 RESID 80 (A): N 116.961 116.961 122.371 -5.410 RESID 80 (A): CA 49.619 49.619 51.984 -2.365 RESID 80 (A): CB 20.198 20.198 20.722 -0.524 RESID 81 (V): N 115.533 115.533 117.606 -2.073 RESID 81 (V): CA 56.150 56.150 61.866 -5.716 RESID 81 (V): CB 32.135 32.135 32.836 -0.701 RESID 82 (N): N 126.719 126.719 118.826 7.893 RESID 82 (N): CA 51.274 51.274 55.078 -3.804 RESID 82 (N): CB 35.078 35.078 36.900 -1.822 RESID 83 (G): N 102.614 102.614 106.049 -3.435 RESID 83 (G): CA 43.097 43.097 45.072 -1.975 RESID 84 (V): N 124.896 124.896 120.941 3.955 RESID 84 (V): CA 60.305 60.305 60.855 -0.550 RESID 84 (V): CB 28.838 28.838 33.636 -4.798 RESID 85 (N): N 125.676 125.676 121.695 3.981 RESID 85 (N): CA 51.954 51.954 53.048 -1.094 RESID 85 (N): CB 36.594 36.594 39.386 -2.792 RESID 86 (L): N 126.803 126.803 125.002 1.801 RESID 86 (L): CA 51.655 51.655 54.348 -2.693 RESID 86 (L): CB 41.020 41.020 42.300 -1.280 RESID 87 (R): N 122.878 122.878 122.753 0.125 RESID 87 (R): CA 56.596 56.596 55.945 0.651 RESID 88 (D): N 117.719 117.719 125.041 -7.322 RESID 88 (D): CA 51.537 51.537 54.384 -2.847 RESID 88 (D): CB 39.076 39.076 42.454 -3.378 RESID 89 (T): N 110.895 110.895 115.802 -4.907 RESID 89 (T): CA 59.675 59.675 63.038 -3.363 RESID 89 (T): CB 68.534 68.534 68.021 0.513 RESID 90 (K): N 124.873 124.873 121.311 3.562 RESID 90 (K): CA 54.570 54.570 56.421 -1.851 RESID 91 (H): N 124.719 124.719 120.266 4.453 RESID 91 (H): CA 60.761 60.761 57.672 3.089 RESID 91 (H): CB 28.360 28.360 30.091 -1.732 RESID 92 (K): N 115.079 115.079 120.608 -5.529 RESID 92 (K): CA 57.157 57.157 56.916 0.241 RESID 92 (K): CB 29.783 29.783 32.418 -2.635 RESID 93 (E): N 118.333 118.333 120.638 -2.305 RESID 93 (E): CA 56.419 56.419 57.177 -0.758 RESID 93 (E): CB 27.474 27.474 29.819 -2.345 RESID 94 (A): N 122.048 122.048 122.851 -0.803 RESID 94 (A): CA 53.239 53.239 53.067 0.172 RESID 94 (A): CB 16.104 16.104 18.660 -2.555 RESID 95 (V): N 117.243 117.243 119.592 -2.349 RESID 95 (V): CA 64.981 64.981 64.860 0.121 RESID 95 (V): CB 29.339 29.339 30.229 -0.890 RESID 96 (T): N 117.301 117.301 114.176 3.125 RESID 96 (T): CA 64.797 64.797 63.506 1.291 RESID 96 (T): CB 66.627 66.627 68.639 -2.012 RESID 97 (I): N 122.420 122.420 122.214 0.206 RESID 97 (I): CA 63.240 63.240 62.536 0.704 RESID 97 (I): CB 36.450 36.450 36.874 -0.424 RESID 98 (L): N 120.107 120.107 121.136 -1.029 RESID 98 (L): CA 56.789 56.789 56.461 0.329 RESID 98 (L): CB 39.013 39.013 40.218 -1.205 RESID 99 (S): N 112.880 112.880 115.584 -2.704 RESID 99 (S): CA 58.819 58.819 59.790 -0.971 RESID 99 (S): CB 61.198 61.198 62.689 -1.491 RESID 100 (Q): N 117.981 117.981 119.300 -1.319 RESID 100 (Q): CA 53.348 53.348 55.512 -2.164 RESID 100 (Q): CB 27.032 27.032 28.787 -1.755 RESID 101 (Q): N 115.893 115.893 120.867 -4.974 RESID 101 (Q): CA 52.015 52.015 57.361 -5.346 RESID 101 (Q): CB 25.793 25.793 29.015 -3.223 RESID 102 (R): N 121.538 121.538 116.946 4.592 RESID 102 (R): CA 52.901 52.901 56.270 -3.369 RESID 102 (R): CB 31.633 31.633 30.923 0.710 RESID 103 (G): N 109.723 109.723 108.363 1.360 RESID 103 (G): CA 44.295 44.295 45.434 -1.139 RESID 104 (E): N 125.678 125.678 120.297 5.381 RESID 104 (E): CA 53.839 53.839 55.666 -1.827 RESID 104 (E): CB 27.639 27.639 30.720 -3.080 RESID 105 (I): N 128.616 128.616 125.055 3.561 RESID 105 (I): CA 58.409 58.409 61.110 -2.701 RESID 105 (I): CB 38.443 38.443 38.973 -0.530 RESID 106 (E): N 126.992 126.992 127.625 -0.633 RESID 106 (E): CA 52.656 52.656 55.972 -3.316 RESID 106 (E): CB 30.054 30.054 30.434 -0.380 RESID 107 (F): N 127.766 127.766 123.643 4.123 RESID 107 (F): CA 54.576 54.576 57.450 -2.874 RESID 107 (F): CB 40.088 40.088 40.195 -0.107 RESID 108 (E): N 122.925 122.925 124.327 -1.402 RESID 108 (E): CA 53.586 53.586 55.556 -1.970 RESID 108 (E): CB 29.430 29.430 31.678 -2.248 RESID 109 (V): N 117.483 117.483 120.038 -2.555 RESID 109 (V): CA 55.905 55.905 61.561 -5.656 RESID 109 (V): CB 34.864 34.864 33.682 1.182 RESID 110 (V): N 116.769 116.769 123.216 -6.447 RESID 110 (V): CA 57.952 57.952 61.661 -3.709 RESID 110 (V): CB 33.326 33.326 33.699 -0.373 RESID 111 (Y): N 129.843 129.843 124.247 5.596 RESID 111 (Y): CA 56.831 56.831 57.928 -1.097 RESID 111 (Y): CB 36.472 36.472 39.521 -3.049 N HA C CA CB H RESID 29 (R): 2.349 ----- ----- -3.027 -3.368 ----- RESID 30 (K): -2.436 ----- ----- -3.131 -2.398 ----- RESID 31 (V): 0.939 ----- ----- -2.080 1.306 ----- RESID 32 (L): 2.568 ----- ----- -3.039 -1.166 ----- RESID 33 (L): -0.572 ----- ----- -2.192 -0.273 ----- RESID 34 (L): 0.933 ----- ----- -2.602 -1.583 ----- RESID 35 (K): 1.209 ----- ----- -3.576 -0.463 ----- RESID 36 (E): 3.064 ----- ----- -3.050 ----- ----- RESID 38 (H): ----- ----- ----- -2.347 -1.559 ----- RESID 39 (E): -0.517 ----- ----- -4.643 0.578 ----- RESID 40 (G): 0.063 ----- ----- -3.515 ----- ----- RESID 41 (L): ----- ----- ----- -1.101 -0.245 ----- RESID 43 (I): ----- ----- ----- -3.483 -0.116 ----- RESID 44 (S): -1.962 ----- ----- -2.423 ----- ----- RESID 45 (I): -5.216 ----- ----- -3.921 0.445 ----- RESID 46 (T): 1.544 ----- ----- -4.869 -1.121 ----- RESID 47 (G): -0.918 ----- ----- -2.213 ----- ----- RESID 48 (G): -1.296 ----- ----- -3.616 ----- ----- RESID 49 (K): 0.245 ----- ----- -0.783 -1.457 ----- RESID 50 (E): ----- ----- ----- -0.473 -3.779 ----- RESID 51 (H): -1.043 ----- ----- -3.201 -0.348 ----- RESID 52 (G): -3.142 ----- ----- -2.163 ----- ----- RESID 53 (V): -4.236 ----- ----- -4.194 -2.208 ----- RESID 54 (P): ----- ----- ----- -2.480 -1.538 ----- RESID 55 (I): -3.981 ----- ----- -4.431 -3.891 ----- RESID 56 (L): 0.067 ----- ----- -3.619 0.380 ----- RESID 57 (I): -4.507 ----- ----- -1.269 -4.438 ----- RESID 58 (S): 6.551 ----- ----- -1.654 -0.983 ----- RESID 59 (E): -1.883 ----- ----- -1.553 1.143 ----- RESID 60 (I): -1.961 ----- ----- -3.769 -2.775 ----- RESID 61 (H): 2.351 ----- ----- -2.607 -1.856 ----- RESID 62 (P): ----- ----- ----- -1.863 -2.429 ----- RESID 63 (G): 3.493 ----- ----- -1.927 ----- ----- RESID 64 (Q): 1.256 ----- ----- -0.170 ----- ----- RESID 65 (P): ----- ----- ----- 1.460 -2.078 ----- RESID 66 (A): -3.106 ----- ----- -0.266 -1.720 ----- RESID 67 (D): 2.774 ----- ----- -0.149 -0.295 ----- RESID 68 (R): -5.838 ----- ----- -0.146 -0.387 ----- RESID 69 (C): -6.468 ----- ----- -1.792 -0.939 ----- RESID 70 (G): -0.887 ----- ----- -1.514 ----- ----- RESID 71 (G): -1.943 ----- ----- -2.201 ----- ----- RESID 72 (L): -3.943 ----- ----- -2.911 0.105 ----- RESID 73 (H): 1.106 ----- ----- -3.109 0.241 ----- RESID 74 (V): -0.480 ----- ----- -1.306 -3.560 ----- RESID 75 (G): 4.116 ----- ----- -2.941 ----- ----- RESID 76 (D): -1.905 ----- ----- -1.306 -2.566 ----- RESID 77 (A): -3.206 ----- ----- -4.036 -1.823 ----- RESID 78 (I): -3.569 ----- ----- -2.158 -4.114 ----- RESID 79 (L): 0.467 ----- ----- -1.904 -3.269 ----- RESID 80 (A): -5.410 ----- ----- -2.365 -0.524 ----- RESID 81 (V): -2.073 ----- ----- -5.716 -0.701 ----- RESID 82 (N): 7.893 ----- ----- -3.804 -1.822 ----- RESID 83 (G): -3.435 ----- ----- -1.975 ----- ----- RESID 84 (V): 3.955 ----- ----- -0.550 -4.798 ----- RESID 85 (N): 3.981 ----- ----- -1.094 -2.792 ----- RESID 86 (L): 1.801 ----- ----- -2.693 -1.280 ----- RESID 87 (R): 0.125 ----- ----- 0.651 ----- ----- RESID 88 (D): -7.322 ----- ----- -2.847 -3.378 ----- RESID 89 (T): -4.907 ----- ----- -3.363 0.513 ----- RESID 90 (K): 3.562 ----- ----- -1.851 ----- ----- RESID 91 (H): 4.453 ----- ----- 3.089 -1.732 ----- RESID 92 (K): -5.529 ----- ----- 0.241 -2.635 ----- RESID 93 (E): -2.305 ----- ----- -0.758 -2.345 ----- RESID 94 (A): -0.803 ----- ----- 0.172 -2.555 ----- RESID 95 (V): -2.349 ----- ----- 0.121 -0.890 ----- RESID 96 (T): 3.125 ----- ----- 1.291 -2.012 ----- RESID 97 (I): 0.206 ----- ----- 0.704 -0.424 ----- RESID 98 (L): -1.029 ----- ----- 0.329 -1.205 ----- RESID 99 (S): -2.704 ----- ----- -0.971 -1.491 ----- RESID 100 (Q): -1.319 ----- ----- -2.164 -1.755 ----- RESID 101 (Q): -4.974 ----- ----- -5.346 -3.223 ----- RESID 102 (R): 4.592 ----- ----- -3.369 0.710 ----- RESID 103 (G): 1.360 ----- ----- -1.139 ----- ----- RESID 104 (E): 5.381 ----- ----- -1.827 -3.080 ----- RESID 105 (I): 3.561 ----- ----- -2.701 -0.530 ----- RESID 106 (E): -0.633 ----- ----- -3.316 -0.380 ----- RESID 107 (F): 4.123 ----- ----- -2.874 -0.107 ----- RESID 108 (E): -1.402 ----- ----- -1.970 -2.248 ----- RESID 109 (V): -2.555 ----- ----- -5.656 1.182 ----- RESID 110 (V): -6.447 ----- ----- -3.709 -0.373 ----- RESID 111 (Y): 5.596 ----- ----- -1.097 -3.049 ----- DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 75 Average Difference: 0.409 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.673 ppm Count: 82 Average Difference: 2.107 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 2.085 ppm Count: 67 Average Difference: 1.498 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 28 (I): N 121.959 121.959 120.565 1.394 RESID 28 (I): CA 60.071 60.071 60.937 -0.866 RESID 28 (I): CB 36.210 36.210 38.646 -2.436 RESID 29 (R): N 127.240 127.240 126.381 0.859 RESID 29 (R): CA 52.419 52.419 55.361 -2.942 RESID 29 (R): CB 29.075 29.075 31.945 -2.870 RESID 30 (K): N 120.323 120.323 122.911 -2.588 RESID 30 (K): CA 52.616 52.616 55.861 -3.245 RESID 30 (K): CB 31.532 31.532 33.801 -2.269 RESID 31 (V): N 125.472 125.472 123.734 1.738 RESID 31 (V): CA 58.956 58.956 61.237 -2.281 RESID 31 (V): CB 34.058 34.058 33.111 0.947 RESID 32 (L): N 128.344 128.344 127.031 1.313 RESID 32 (L): CA 51.517 51.517 54.882 -3.365 RESID 32 (L): CB 41.460 41.460 43.275 -1.815 RESID 33 (L): N 127.285 127.285 128.018 -0.733 RESID 33 (L): CA 52.288 52.288 54.410 -2.122 RESID 33 (L): CB 43.190 43.190 43.143 0.047 RESID 34 (L): N 125.280 125.280 124.722 0.558 RESID 34 (L): CA 51.585 51.585 54.026 -2.441 RESID 34 (L): CB 41.323 41.323 43.013 -1.690 RESID 35 (K): N 123.438 123.438 121.471 1.967 RESID 35 (K): CA 52.071 52.071 55.613 -3.542 RESID 35 (K): CB 33.892 33.892 33.923 -0.032 RESID 36 (E): N 125.677 125.677 121.865 3.812 RESID 36 (E): CA 53.582 53.582 55.988 -2.406 RESID 38 (H): CA 53.922 53.922 56.443 -2.521 RESID 38 (H): CB 28.061 28.061 28.425 -0.364 RESID 39 (E): N 120.209 120.209 122.050 -1.841 RESID 39 (E): CA 52.726 52.726 56.687 -3.961 RESID 39 (E): CB 30.445 30.445 28.854 1.591 RESID 40 (G): N 108.547 108.547 109.839 -1.292 RESID 40 (G): CA 41.510 41.510 45.144 -3.634 RESID 41 (L): CA 55.039 55.039 56.617 -1.578 RESID 41 (L): CB 41.972 41.972 42.132 -0.160 RESID 43 (I): CA 56.373 56.373 60.053 -3.680 RESID 43 (I): CB 40.222 40.222 39.566 0.656 RESID 44 (S): N 117.527 117.527 119.693 -2.166 RESID 44 (S): CA 55.141 55.141 57.688 -2.547 RESID 45 (I): N 116.121 116.121 121.684 -5.563 RESID 45 (I): CA 56.487 56.487 60.471 -3.984 RESID 45 (I): CB 40.757 40.757 40.565 0.192 RESID 46 (T): N 115.974 115.974 114.707 1.267 RESID 46 (T): CA 56.999 56.999 61.887 -4.888 RESID 46 (T): CB 69.003 69.003 70.201 -1.198 RESID 47 (G): N 107.491 107.491 108.702 -1.211 RESID 47 (G): CA 42.890 42.890 45.255 -2.365 RESID 48 (G): N 106.552 106.552 107.683 -1.131 RESID 48 (G): CA 41.819 41.819 45.478 -3.659 RESID 49 (K): N 120.570 120.570 120.592 -0.022 RESID 49 (K): CA 57.163 57.163 57.696 -0.533 RESID 49 (K): CB 31.166 31.166 32.720 -1.554 RESID 50 (E): CA 56.742 56.742 56.813 -0.071 RESID 50 (E): CB 25.707 25.707 29.629 -3.922 RESID 51 (H): N 118.188 118.188 119.274 -1.086 RESID 51 (H): CA 53.198 53.198 56.372 -3.174 RESID 51 (H): CB 30.349 30.349 30.755 -0.406 RESID 52 (G): N 107.553 107.553 110.746 -3.193 RESID 52 (G): CA 43.849 43.849 46.020 -2.171 RESID 53 (V): N 112.183 112.183 116.236 -4.053 RESID 53 (V): CA 56.056 56.056 60.214 -4.158 RESID 53 (V): CB 32.061 32.061 34.267 -2.207 RESID 54 (P): CA 59.991 59.991 62.468 -2.477 RESID 54 (P): CB 30.505 30.505 32.039 -1.534 RESID 55 (I): N 118.060 118.060 121.972 -3.912 RESID 55 (I): CA 56.840 56.840 61.825 -4.984 RESID 55 (I): CB 32.341 32.341 36.269 -3.928 RESID 56 (L): N 128.674 128.674 128.003 0.671 RESID 56 (L): CA 50.633 50.633 53.766 -3.132 RESID 56 (L): CB 43.818 43.818 44.183 -0.365 RESID 57 (I): N 119.781 119.781 122.060 -2.279 RESID 57 (I): CA 60.895 60.895 62.091 -1.196 RESID 57 (I): CB 34.806 34.806 39.216 -4.410 RESID 58 (S): N 125.216 125.216 118.291 6.925 RESID 58 (S): CA 56.128 56.128 57.716 -1.588 RESID 58 (S): CB 62.471 62.471 63.409 -0.938 RESID 59 (E): N 119.507 119.507 121.193 -1.686 RESID 59 (E): CA 54.405 54.405 55.791 -1.386 RESID 59 (E): CB 32.308 32.308 30.914 1.394 RESID 60 (I): N 123.253 123.253 125.445 -2.192 RESID 60 (I): CA 56.995 56.995 60.486 -3.491 RESID 60 (I): CB 36.345 36.345 38.778 -2.433 RESID 61 (H): N 127.960 127.960 125.627 2.333 RESID 61 (H): CA 51.619 51.619 54.490 -2.871 RESID 61 (H): CB 28.154 28.154 30.071 -1.917 RESID 62 (P): CA 61.825 61.825 63.727 -1.902 RESID 62 (P): CB 29.757 29.757 32.178 -2.421 RESID 63 (G): N 113.000 113.000 109.723 3.277 RESID 63 (G): CA 43.396 43.396 45.605 -2.209 RESID 64 (Q): N 120.180 120.180 119.275 0.905 RESID 64 (Q): CA 53.359 53.359 54.042 -0.683 RESID 65 (P): CA 66.193 66.193 64.966 1.227 RESID 65 (P): CB 29.663 29.663 31.620 -1.958 RESID 66 (A): N 118.252 118.252 121.127 -2.875 RESID 66 (A): CA 53.000 53.000 53.547 -0.547 RESID 66 (A): CB 16.724 16.724 18.402 -1.678 RESID 67 (D): N 122.174 122.174 118.733 3.441 RESID 67 (D): CA 54.295 54.295 54.128 0.167 RESID 67 (D): CB 40.741 40.741 41.002 -0.261 RESID 68 (R): N 114.787 114.787 119.846 -5.059 RESID 68 (R): CA 57.101 57.101 56.366 0.735 RESID 68 (R): CB 28.636 28.636 29.837 -1.201 RESID 69 (C): N 113.352 113.352 120.108 -6.756 RESID 69 (C): CA 57.520 57.520 59.167 -1.647 RESID 69 (C): CB 25.385 25.385 26.506 -1.121 RESID 70 (G): N 108.658 108.658 109.871 -1.213 RESID 70 (G): CA 44.152 44.152 45.683 -1.531 RESID 71 (G): N 105.700 105.700 107.446 -1.746 RESID 71 (G): CA 42.611 42.611 44.690 -2.079 RESID 72 (L): N 118.948 118.948 122.782 -3.834 RESID 72 (L): CA 50.572 50.572 53.507 -2.935 RESID 72 (L): CB 43.132 43.132 43.132 0.000 RESID 73 (H): N 120.035 120.035 118.788 1.247 RESID 73 (H): CA 52.157 52.157 55.111 -2.954 RESID 73 (H): CB 30.667 30.667 30.802 -0.135 RESID 74 (V): N 121.892 121.892 122.364 -0.472 RESID 74 (V): CA 63.204 63.204 64.416 -1.212 RESID 74 (V): CB 28.886 28.886 32.391 -3.505 RESID 75 (G): N 116.308 116.308 111.954 4.354 RESID 75 (G): CA 42.400 42.400 45.332 -2.932 RESID 76 (D): N 119.933 119.933 121.640 -1.707 RESID 76 (D): CA 53.443 53.443 54.492 -1.049 RESID 76 (D): CB 39.744 39.744 42.269 -2.525 RESID 77 (A): N 122.682 122.682 125.868 -3.186 RESID 77 (A): CA 47.525 47.525 51.555 -4.030 RESID 77 (A): CB 17.679 17.679 19.738 -2.059 RESID 78 (I): N 119.564 119.564 123.971 -4.407 RESID 78 (I): CA 58.888 58.888 61.040 -2.152 RESID 78 (I): CB 35.712 35.712 39.706 -3.994 RESID 79 (L): N 126.215 126.215 127.771 -1.556 RESID 79 (L): CA 53.417 53.417 55.617 -2.200 RESID 79 (L): CB 39.430 39.430 42.440 -3.010 RESID 80 (A): N 116.961 116.961 121.205 -4.244 RESID 80 (A): CA 49.619 49.619 51.593 -1.974 RESID 80 (A): CB 20.198 20.198 20.246 -0.048 RESID 81 (V): N 115.533 115.533 120.276 -4.743 RESID 81 (V): CA 56.150 56.150 62.288 -6.138 RESID 81 (V): CB 32.135 32.135 33.244 -1.109 RESID 82 (N): N 126.719 126.719 119.618 7.101 RESID 82 (N): CA 51.274 51.274 54.969 -3.695 RESID 82 (N): CB 35.078 35.078 37.013 -1.935 RESID 83 (G): N 102.614 102.614 106.110 -3.496 RESID 83 (G): CA 43.097 43.097 45.070 -1.973 RESID 84 (V): N 124.896 124.896 122.232 2.664 RESID 84 (V): CA 60.305 60.305 61.089 -0.784 RESID 84 (V): CB 28.838 28.838 33.462 -4.624 RESID 85 (N): N 125.676 125.676 123.763 1.913 RESID 85 (N): CA 51.954 51.954 52.914 -0.961 RESID 85 (N): CB 36.594 36.594 39.666 -3.072 RESID 86 (L): N 126.803 126.803 123.773 3.030 RESID 86 (L): CA 51.655 51.655 54.585 -2.930 RESID 86 (L): CB 41.020 41.020 42.436 -1.416 RESID 87 (R): N 122.878 122.878 122.639 0.239 RESID 87 (R): CA 56.596 56.596 55.718 0.878 RESID 88 (D): N 117.719 117.719 121.333 -3.614 RESID 88 (D): CA 51.537 51.537 53.745 -2.208 RESID 88 (D): CB 39.076 39.076 42.541 -3.465 RESID 89 (T): N 110.895 110.895 116.670 -5.775 RESID 89 (T): CA 59.675 59.675 63.777 -4.102 RESID 89 (T): CB 68.534 68.534 68.198 0.336 RESID 90 (K): N 124.873 124.873 121.325 3.548 RESID 90 (K): CA 54.570 54.570 56.409 -1.839 RESID 91 (H): N 124.719 124.719 121.688 3.031 RESID 91 (H): CA 60.761 60.761 57.674 3.087 RESID 91 (H): CB 28.360 28.360 30.233 -1.873 RESID 92 (K): N 115.079 115.079 120.879 -5.800 RESID 92 (K): CA 57.157 57.157 57.094 0.063 RESID 92 (K): CB 29.783 29.783 32.644 -2.861 RESID 93 (E): N 118.333 118.333 120.528 -2.195 RESID 93 (E): CA 56.419 56.419 57.078 -0.659 RESID 93 (E): CB 27.474 27.474 29.864 -2.390 RESID 94 (A): N 122.048 122.048 123.139 -1.091 RESID 94 (A): CA 53.239 53.239 53.122 0.117 RESID 94 (A): CB 16.104 16.104 18.377 -2.273 RESID 95 (V): N 117.243 117.243 119.359 -2.116 RESID 95 (V): CA 64.981 64.981 64.865 0.116 RESID 95 (V): CB 29.339 29.339 30.079 -0.740 RESID 96 (T): N 117.301 117.301 114.087 3.214 RESID 96 (T): CA 64.797 64.797 63.962 0.835 RESID 96 (T): CB 66.627 66.627 68.505 -1.878 RESID 97 (I): N 122.420 122.420 121.435 0.985 RESID 97 (I): CA 63.240 63.240 62.486 0.754 RESID 97 (I): CB 36.450 36.450 37.809 -1.359 RESID 98 (L): N 120.107 120.107 119.363 0.744 RESID 98 (L): CA 56.789 56.789 56.244 0.545 RESID 98 (L): CB 39.013 39.013 40.589 -1.576 RESID 99 (S): N 112.880 112.880 116.715 -3.835 RESID 99 (S): CA 58.819 58.819 60.204 -1.385 RESID 99 (S): CB 61.198 61.198 62.867 -1.669 RESID 100 (Q): N 117.981 117.981 119.902 -1.921 RESID 100 (Q): CA 53.348 53.348 55.596 -2.248 RESID 100 (Q): CB 27.032 27.032 28.664 -1.632 RESID 101 (Q): N 115.893 115.893 121.029 -5.136 RESID 101 (Q): CA 52.015 52.015 56.806 -4.791 RESID 101 (Q): CB 25.793 25.793 28.598 -2.805 RESID 102 (R): N 121.538 121.538 118.185 3.353 RESID 102 (R): CA 52.901 52.901 56.097 -3.196 RESID 102 (R): CB 31.633 31.633 31.192 0.441 RESID 103 (G): N 109.723 109.723 108.694 1.029 RESID 103 (G): CA 44.295 44.295 45.764 -1.469 RESID 104 (E): N 125.678 125.678 120.091 5.587 RESID 104 (E): CA 53.839 53.839 55.766 -1.927 RESID 104 (E): CB 27.639 27.639 32.113 -4.474 RESID 105 (I): N 128.616 128.616 123.723 4.893 RESID 105 (I): CA 58.409 58.409 61.260 -2.851 RESID 105 (I): CB 38.443 38.443 38.784 -0.341 RESID 106 (E): N 126.992 126.992 127.185 -0.193 RESID 106 (E): CA 52.656 52.656 56.028 -3.372 RESID 106 (E): CB 30.054 30.054 30.720 -0.666 RESID 107 (F): N 127.766 127.766 122.664 5.102 RESID 107 (F): CA 54.576 54.576 57.236 -2.660 RESID 107 (F): CB 40.088 40.088 40.801 -0.713 RESID 108 (E): N 122.925 122.925 124.378 -1.453 RESID 108 (E): CA 53.586 53.586 55.635 -2.049 RESID 108 (E): CB 29.430 29.430 31.842 -2.412 RESID 109 (V): N 117.483 117.483 119.748 -2.265 RESID 109 (V): CA 55.905 55.905 61.462 -5.557 RESID 109 (V): CB 34.864 34.864 33.894 0.970 RESID 110 (V): N 116.769 116.769 123.468 -6.699 RESID 110 (V): CA 57.952 57.952 61.878 -3.926 RESID 110 (V): CB 33.326 33.326 32.895 0.431 RESID 111 (Y): N 129.843 129.843 125.486 4.357 RESID 111 (Y): CA 56.831 56.831 58.299 -1.468 RESID 111 (Y): CB 36.472 36.472 39.553 -3.081 N HA C CA CB H RESID 29 (R): 0.859 ----- ----- -2.942 -2.870 ----- RESID 30 (K): -2.588 ----- ----- -3.245 -2.269 ----- RESID 31 (V): 1.738 ----- ----- -2.281 0.947 ----- RESID 32 (L): 1.313 ----- ----- -3.365 -1.815 ----- RESID 33 (L): -0.733 ----- ----- -2.122 0.047 ----- RESID 34 (L): 0.558 ----- ----- -2.441 -1.690 ----- RESID 35 (K): 1.967 ----- ----- -3.542 -0.032 ----- RESID 36 (E): 3.812 ----- ----- -2.406 ----- ----- RESID 38 (H): ----- ----- ----- -2.521 -0.364 ----- RESID 39 (E): -1.841 ----- ----- -3.961 1.591 ----- RESID 40 (G): -1.292 ----- ----- -3.634 ----- ----- RESID 41 (L): ----- ----- ----- -1.578 -0.160 ----- RESID 43 (I): ----- ----- ----- -3.680 0.656 ----- RESID 44 (S): -2.166 ----- ----- -2.547 ----- ----- RESID 45 (I): -5.563 ----- ----- -3.984 0.192 ----- RESID 46 (T): 1.267 ----- ----- -4.888 -1.198 ----- RESID 47 (G): -1.211 ----- ----- -2.365 ----- ----- RESID 48 (G): -1.131 ----- ----- -3.659 ----- ----- RESID 49 (K): -0.022 ----- ----- -0.533 -1.554 ----- RESID 50 (E): ----- ----- ----- -0.071 -3.922 ----- RESID 51 (H): -1.086 ----- ----- -3.174 -0.406 ----- RESID 52 (G): -3.193 ----- ----- -2.171 ----- ----- RESID 53 (V): -4.053 ----- ----- -4.158 -2.207 ----- RESID 54 (P): ----- ----- ----- -2.477 -1.534 ----- RESID 55 (I): -3.912 ----- ----- -4.984 -3.928 ----- RESID 56 (L): 0.671 ----- ----- -3.132 -0.365 ----- RESID 57 (I): -2.279 ----- ----- -1.196 -4.410 ----- RESID 58 (S): 6.925 ----- ----- -1.588 -0.938 ----- RESID 59 (E): -1.686 ----- ----- -1.386 1.394 ----- RESID 60 (I): -2.192 ----- ----- -3.491 -2.433 ----- RESID 61 (H): 2.333 ----- ----- -2.871 -1.917 ----- RESID 62 (P): ----- ----- ----- -1.902 -2.421 ----- RESID 63 (G): 3.277 ----- ----- -2.209 ----- ----- RESID 64 (Q): 0.905 ----- ----- -0.683 ----- ----- RESID 65 (P): ----- ----- ----- 1.227 -1.958 ----- RESID 66 (A): -2.875 ----- ----- -0.547 -1.678 ----- RESID 67 (D): 3.441 ----- ----- 0.167 -0.261 ----- RESID 68 (R): -5.059 ----- ----- 0.735 -1.201 ----- RESID 69 (C): -6.756 ----- ----- -1.647 -1.121 ----- RESID 70 (G): -1.213 ----- ----- -1.531 ----- ----- RESID 71 (G): -1.746 ----- ----- -2.079 ----- ----- RESID 72 (L): -3.834 ----- ----- -2.935 0.000 ----- RESID 73 (H): 1.247 ----- ----- -2.954 -0.135 ----- RESID 74 (V): -0.472 ----- ----- -1.212 -3.505 ----- RESID 75 (G): 4.354 ----- ----- -2.932 ----- ----- RESID 76 (D): -1.707 ----- ----- -1.049 -2.525 ----- RESID 77 (A): -3.186 ----- ----- -4.030 -2.059 ----- RESID 78 (I): -4.407 ----- ----- -2.152 -3.994 ----- RESID 79 (L): -1.556 ----- ----- -2.200 -3.010 ----- RESID 80 (A): -4.244 ----- ----- -1.974 -0.048 ----- RESID 81 (V): -4.743 ----- ----- -6.138 -1.109 ----- RESID 82 (N): 7.101 ----- ----- -3.695 -1.935 ----- RESID 83 (G): -3.496 ----- ----- -1.973 ----- ----- RESID 84 (V): 2.664 ----- ----- -0.784 -4.624 ----- RESID 85 (N): 1.913 ----- ----- -0.961 -3.072 ----- RESID 86 (L): 3.030 ----- ----- -2.930 -1.416 ----- RESID 87 (R): 0.239 ----- ----- 0.878 ----- ----- RESID 88 (D): -3.614 ----- ----- -2.208 -3.465 ----- RESID 89 (T): -5.775 ----- ----- -4.102 0.336 ----- RESID 90 (K): 3.548 ----- ----- -1.839 ----- ----- RESID 91 (H): 3.031 ----- ----- 3.087 -1.873 ----- RESID 92 (K): -5.800 ----- ----- 0.063 -2.861 ----- RESID 93 (E): -2.195 ----- ----- -0.659 -2.390 ----- RESID 94 (A): -1.091 ----- ----- 0.117 -2.273 ----- RESID 95 (V): -2.116 ----- ----- 0.116 -0.740 ----- RESID 96 (T): 3.214 ----- ----- 0.835 -1.878 ----- RESID 97 (I): 0.985 ----- ----- 0.754 -1.359 ----- RESID 98 (L): 0.744 ----- ----- 0.545 -1.576 ----- RESID 99 (S): -3.835 ----- ----- -1.385 -1.669 ----- RESID 100 (Q): -1.921 ----- ----- -2.248 -1.632 ----- RESID 101 (Q): -5.136 ----- ----- -4.791 -2.805 ----- RESID 102 (R): 3.353 ----- ----- -3.196 0.441 ----- RESID 103 (G): 1.029 ----- ----- -1.469 ----- ----- RESID 104 (E): 5.587 ----- ----- -1.927 -4.474 ----- RESID 105 (I): 4.893 ----- ----- -2.851 -0.341 ----- RESID 106 (E): -0.193 ----- ----- -3.372 -0.666 ----- RESID 107 (F): 5.102 ----- ----- -2.660 -0.713 ----- RESID 108 (E): -1.453 ----- ----- -2.049 -2.412 ----- RESID 109 (V): -2.265 ----- ----- -5.557 0.970 ----- RESID 110 (V): -6.699 ----- ----- -3.926 0.431 ----- RESID 111 (Y): 4.357 ----- ----- -1.468 -3.081 ----- DATA CS_STAT_INFO N RMS: 3.312 ppm Count: 75 Average Difference: 0.473 +/- 3.300 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.678 ppm Count: 82 Average Difference: 2.109 +/- 1.660 ppm DATA CS_STAT_INFO CB RMS: 2.111 ppm Count: 67 Average Difference: 1.518 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm