For BMRB entry 19367: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 121.244 0.604 RESID 4 (Q): HA 4.307 4.307 4.612 -0.305 RESID 4 (Q): CA 55.724 55.724 55.051 0.673 RESID 4 (Q): CB 29.297 29.297 30.608 -1.311 RESID 4 (Q): H 8.500 8.500 8.722 -0.222 RESID 5 (L): N 124.347 124.347 125.297 -0.950 RESID 5 (L): HA 4.548 4.548 4.469 0.079 RESID 5 (L): CA 53.785 53.785 54.245 -0.459 RESID 5 (L): CB 41.886 41.886 39.656 2.230 RESID 5 (L): H 8.565 8.565 8.810 -0.245 RESID 6 (T): N 114.442 114.442 112.146 2.296 RESID 6 (T): HA 4.353 4.353 4.317 0.036 RESID 6 (T): CA 61.195 61.195 61.261 -0.066 RESID 6 (T): CB 70.541 70.541 70.518 0.023 RESID 6 (T): H 7.950 7.950 7.740 0.210 RESID 7 (D): N 120.959 120.959 118.666 2.293 RESID 7 (D): HA 4.197 4.197 4.285 -0.088 RESID 7 (D): CA 57.820 57.820 56.884 0.936 RESID 7 (D): CB 39.621 39.621 40.194 -0.573 RESID 7 (D): H 9.008 9.008 9.031 -0.023 RESID 8 (Q): N 116.649 116.649 119.608 -2.959 RESID 8 (Q): HA 4.012 4.012 4.196 -0.184 RESID 8 (Q): CA 59.746 59.746 58.630 1.116 RESID 8 (Q): CB 28.188 28.188 28.981 -0.793 RESID 8 (Q): H 8.561 8.561 7.629 0.932 RESID 9 (V): N 120.579 120.579 116.935 3.644 RESID 9 (V): HA 3.760 3.760 3.998 -0.238 RESID 9 (V): CA 66.108 66.108 65.061 1.047 RESID 9 (V): CB 31.558 31.558 31.607 -0.049 RESID 9 (V): H 7.450 7.450 7.541 -0.091 RESID 10 (L): N 119.806 119.806 121.094 -1.288 RESID 10 (L): HA 3.917 3.917 4.266 -0.349 RESID 10 (L): CA 58.415 58.415 57.663 0.752 RESID 10 (L): CB 41.299 41.299 41.855 -0.556 RESID 10 (L): H 7.865 7.865 7.415 0.450 RESID 11 (V): N 119.041 119.041 119.022 0.019 RESID 11 (V): HA 3.280 3.280 3.597 -0.317 RESID 11 (V): CA 67.631 67.631 66.725 0.905 RESID 11 (V): CB 31.723 31.723 31.472 0.251 RESID 11 (V): H 8.734 8.734 7.981 0.753 RESID 12 (E): N 119.018 119.018 118.529 0.489 RESID 12 (E): HA 4.110 4.110 4.123 -0.013 RESID 12 (E): CA 59.514 59.514 58.656 0.858 RESID 12 (E): CB 28.603 28.603 29.183 -0.581 RESID 12 (E): H 7.802 7.802 7.681 0.121 RESID 13 (R): N 117.242 117.242 120.069 -2.827 RESID 13 (R): HA 4.011 4.011 4.158 -0.147 RESID 13 (R): CA 60.016 60.016 59.060 0.956 RESID 13 (R): CB 27.737 27.737 30.160 -2.422 RESID 13 (R): H 8.107 8.107 7.603 0.504 RESID 14 (V): N 121.430 121.430 119.309 2.121 RESID 14 (V): HA 3.767 3.767 4.152 -0.385 RESID 14 (V): CA 66.462 66.462 65.633 0.829 RESID 14 (V): CB 31.616 31.616 31.979 -0.363 RESID 14 (V): H 8.435 8.435 7.529 0.906 RESID 15 (Q): N 120.667 120.667 118.985 1.682 RESID 15 (Q): HA 4.088 4.088 4.127 -0.039 RESID 15 (Q): CA 58.628 58.628 58.161 0.467 RESID 15 (Q): CB 27.995 27.995 28.456 -0.461 RESID 15 (Q): H 8.670 8.670 7.690 0.980 RESID 16 (K): N 116.797 116.797 117.897 -1.100 RESID 16 (K): HA 4.374 4.374 4.313 0.061 RESID 16 (K): CA 56.278 56.278 56.207 0.071 RESID 16 (K): CB 32.299 32.299 32.475 -0.176 RESID 16 (K): H 7.700 7.700 7.668 0.032 RESID 17 (G): N 107.001 107.001 108.073 -1.072 RESID 17 (G): CA 45.608 45.608 44.943 0.665 RESID 17 (G): H 7.927 7.927 7.788 0.139 RESID 18 (D): N 121.666 121.666 121.808 -0.142 RESID 18 (D): HA 4.769 4.769 4.724 0.045 RESID 18 (D): CA 52.999 52.999 53.949 -0.950 RESID 18 (D): CB 40.814 40.814 41.393 -0.579 RESID 18 (D): H 8.255 8.255 7.599 0.656 RESID 19 (Q): N 124.874 124.874 125.655 -0.781 RESID 19 (Q): HA 4.150 4.150 4.360 -0.210 RESID 19 (Q): CA 58.922 58.922 58.147 0.775 RESID 19 (Q): CB 28.759 28.759 29.029 -0.269 RESID 19 (Q): H 8.392 8.392 8.713 -0.321 RESID 20 (K): N 119.006 119.006 119.032 -0.026 RESID 20 (K): HA 4.118 4.118 4.157 -0.039 RESID 20 (K): CA 58.642 58.642 58.215 0.427 RESID 20 (K): CB 31.678 31.678 32.084 -0.406 RESID 20 (K): H 8.348 8.348 8.097 0.251 RESID 21 (A): N 121.687 121.687 122.075 -0.388 RESID 21 (A): HA 4.010 4.010 4.147 -0.137 RESID 21 (A): CA 54.485 54.485 54.921 -0.436 RESID 21 (A): CB 18.634 18.634 18.273 0.361 RESID 21 (A): H 7.500 7.500 8.312 -0.812 RESID 22 (F): N 117.219 117.219 118.357 -1.138 RESID 22 (F): HA 3.994 3.994 4.277 -0.283 RESID 22 (F): CA 61.907 61.907 60.722 1.185 RESID 22 (F): CB 38.571 38.571 39.651 -1.079 RESID 22 (F): H 7.810 7.810 7.530 0.280 RESID 23 (N): N 115.600 115.600 118.476 -2.876 RESID 23 (N): HA 4.163 4.163 4.218 -0.055 RESID 23 (N): CA 56.264 56.264 56.626 -0.362 RESID 23 (N): CB 38.131 38.131 38.463 -0.332 RESID 23 (N): H 7.711 7.711 7.771 -0.060 RESID 24 (L): N 117.605 117.605 119.353 -1.748 RESID 24 (L): HA 3.999 3.999 4.151 -0.152 RESID 24 (L): CA 57.811 57.811 57.036 0.775 RESID 24 (L): CB 41.367 41.367 40.966 0.401 RESID 24 (L): H 7.344 7.344 7.594 -0.250 RESID 25 (L): N 120.426 120.426 120.710 -0.284 RESID 25 (L): HA 3.938 3.938 4.079 -0.141 RESID 25 (L): CA 57.863 57.863 57.470 0.393 RESID 25 (L): CB 41.479 41.479 41.578 -0.099 RESID 25 (L): H 7.036 7.036 7.233 -0.197 RESID 26 (V): N 119.676 119.676 119.224 0.452 RESID 26 (V): HA 2.857 2.857 2.729 0.128 RESID 26 (V): CA 65.821 65.821 66.273 -0.452 RESID 26 (V): CB 30.816 30.816 30.610 0.206 RESID 26 (V): H 7.369 7.369 7.719 -0.350 RESID 27 (V): N 117.098 117.098 118.053 -0.955 RESID 27 (V): HA 3.542 3.542 3.622 -0.080 RESID 27 (V): CA 65.837 65.837 65.768 0.069 RESID 27 (V): CB 31.728 31.728 31.257 0.471 RESID 27 (V): H 7.816 7.816 7.604 0.212 RESID 28 (R): N 118.592 118.592 119.351 -0.759 RESID 28 (R): HA 3.838 3.838 3.983 -0.145 RESID 28 (R): CA 59.356 59.356 58.534 0.822 RESID 28 (R): CB 31.069 31.069 30.157 0.912 RESID 28 (R): H 7.491 7.491 7.410 0.081 RESID 29 (Y): N 112.635 112.635 116.070 -3.435 RESID 29 (Y): HA 4.945 4.945 4.902 0.043 RESID 29 (Y): CA 60.438 60.438 58.150 2.288 RESID 29 (Y): CB 40.619 40.619 40.442 0.177 RESID 29 (Y): H 7.675 7.675 7.498 0.177 RESID 30 (Q): N 123.043 123.043 121.493 1.550 RESID 30 (Q): HA 4.119 4.119 4.374 -0.255 RESID 30 (Q): CA 61.409 61.409 59.693 1.716 RESID 30 (Q): CB 26.933 26.933 28.047 -1.114 RESID 30 (Q): H 9.056 9.056 8.330 0.726 RESID 31 (H): N 118.704 118.704 118.973 -0.269 RESID 31 (H): HA 4.435 4.435 4.546 -0.111 RESID 31 (H): CA 59.580 59.580 58.368 1.212 RESID 31 (H): CB 29.396 29.396 30.109 -0.713 RESID 31 (H): H 8.616 8.616 8.596 0.020 RESID 32 (K): N 122.594 122.594 119.613 2.981 RESID 32 (K): HA 4.029 4.029 4.172 -0.143 RESID 32 (K): CA 59.869 59.869 58.987 0.882 RESID 32 (K): CB 32.580 32.580 32.648 -0.067 RESID 32 (K): H 7.848 7.848 7.601 0.247 RESID 33 (V): N 119.621 119.621 119.237 0.384 RESID 33 (V): HA 3.480 3.480 3.883 -0.403 RESID 33 (V): CA 66.671 66.671 64.237 2.434 RESID 33 (V): CB 31.142 31.142 31.997 -0.855 RESID 33 (V): H 8.653 8.653 8.659 -0.006 RESID 34 (A): N 122.622 122.622 121.505 1.117 RESID 34 (A): HA 3.736 3.736 4.082 -0.346 RESID 34 (A): CA 55.762 55.762 54.999 0.763 RESID 34 (A): CB 17.681 17.681 18.136 -0.455 RESID 34 (A): H 8.498 8.498 7.716 0.782 RESID 35 (S): N 113.674 113.674 113.654 0.020 RESID 35 (S): HA 4.040 4.040 4.260 -0.220 RESID 35 (S): CA 61.765 61.765 61.115 0.650 RESID 35 (S): CB 62.766 62.766 63.400 -0.634 RESID 35 (S): H 7.897 7.897 7.567 0.330 RESID 36 (L): N 123.203 123.203 123.139 0.064 RESID 36 (L): HA 3.992 3.992 4.264 -0.272 RESID 36 (L): CA 57.863 57.863 57.561 0.302 RESID 36 (L): CB 42.718 42.718 41.834 0.884 RESID 36 (L): H 7.494 7.494 7.236 0.258 RESID 37 (V): N 114.122 114.122 116.000 -1.878 RESID 37 (V): HA 3.627 3.627 4.081 -0.454 RESID 37 (V): CA 65.879 65.879 65.192 0.687 RESID 37 (V): CB 31.214 31.214 31.211 0.003 RESID 37 (V): H 8.530 8.530 8.159 0.371 RESID 38 (S): N 116.259 116.259 114.697 1.562 RESID 38 (S): HA 4.276 4.276 4.331 -0.055 RESID 38 (S): CA 60.898 60.898 60.331 0.567 RESID 38 (S): CB 63.143 63.143 63.066 0.077 RESID 38 (S): H 8.136 8.136 7.695 0.441 RESID 39 (R): N 119.029 119.029 119.137 -0.108 RESID 39 (R): HA 3.995 3.995 3.963 0.032 RESID 39 (R): CA 57.640 57.640 57.478 0.162 RESID 39 (R): CB 29.719 29.719 30.012 -0.293 RESID 39 (R): H 7.310 7.310 7.360 -0.050 RESID 40 (Y): N 114.123 114.123 115.514 -1.391 RESID 40 (Y): HA 4.472 4.472 4.698 -0.226 RESID 40 (Y): CA 59.298 59.298 57.907 1.391 RESID 40 (Y): CB 42.809 42.809 41.080 1.729 RESID 40 (Y): H 7.786 7.786 7.806 -0.020 RESID 41 (V): N 112.721 112.721 114.464 -1.743 RESID 41 (V): HA 4.853 4.853 4.759 0.094 RESID 41 (V): CA 57.942 57.942 57.964 -0.022 RESID 41 (V): CB 33.171 33.171 33.379 -0.208 RESID 41 (V): H 7.388 7.388 7.734 -0.345 RESID 42 (P): HA 4.415 4.415 4.736 -0.321 RESID 42 (P): CA 62.645 62.645 62.594 0.051 RESID 42 (P): CB 32.603 32.603 32.975 -0.372 RESID 43 (S): N 116.784 116.784 115.964 0.820 RESID 43 (S): HA 4.009 4.009 4.188 -0.179 RESID 43 (S): CA 62.098 62.098 59.975 2.123 RESID 43 (S): CB 62.862 62.862 62.955 -0.093 RESID 43 (S): H 8.602 8.602 8.658 -0.056 RESID 44 (G): N 107.756 107.756 107.614 0.142 RESID 44 (G): CA 46.503 46.503 45.682 0.821 RESID 44 (G): H 8.812 8.812 8.117 0.695 RESID 45 (D): N 117.822 117.822 119.821 -1.999 RESID 45 (D): HA 4.875 4.875 4.858 0.017 RESID 45 (D): CA 54.770 54.770 54.156 0.614 RESID 45 (D): CB 42.593 42.593 42.275 0.318 RESID 45 (D): H 7.764 7.764 8.033 -0.269 RESID 46 (V): N 119.385 119.385 121.911 -2.526 RESID 46 (V): HA 3.233 3.233 3.799 -0.566 RESID 46 (V): CA 68.546 68.546 68.155 0.391 RESID 46 (V): CB 29.851 29.851 29.022 0.829 RESID 46 (V): H 7.148 7.148 7.506 -0.358 RESID 47 (P): HA 4.113 4.113 4.307 -0.194 RESID 47 (P): CA 66.527 66.527 65.835 0.692 RESID 47 (P): CB 28.496 28.496 31.211 -2.715 RESID 48 (D): N 116.654 116.654 118.605 -1.951 RESID 48 (D): HA 4.384 4.384 4.513 -0.129 RESID 48 (D): CA 57.268 57.268 56.613 0.655 RESID 48 (D): CB 40.657 40.657 40.901 -0.244 RESID 48 (D): H 7.473 7.473 7.451 0.022 RESID 49 (V): N 121.848 121.848 120.003 1.845 RESID 49 (V): HA 3.364 3.364 3.657 -0.293 RESID 49 (V): CA 66.354 66.354 65.761 0.593 RESID 49 (V): CB 30.961 30.961 31.766 -0.805 RESID 49 (V): H 7.600 7.600 7.738 -0.138 RESID 50 (V): N 119.961 119.961 120.191 -0.230 RESID 50 (V): HA 3.176 3.176 3.569 -0.393 RESID 50 (V): CA 67.270 67.270 66.613 0.657 RESID 50 (V): CB 31.662 31.662 31.628 0.034 RESID 50 (V): H 8.567 8.567 8.437 0.130 RESID 51 (Q): N 116.203 116.203 118.593 -2.390 RESID 51 (Q): HA 4.204 4.204 4.260 -0.056 RESID 51 (Q): CA 59.334 59.334 58.571 0.763 RESID 51 (Q): CB 28.717 28.717 28.480 0.236 RESID 51 (Q): H 7.802 7.802 7.720 0.082 RESID 52 (E): N 119.616 119.616 119.909 -0.293 RESID 52 (E): HA 4.085 4.085 4.191 -0.106 RESID 52 (E): CA 59.267 59.267 58.430 0.837 RESID 52 (E): CB 29.178 29.178 29.537 -0.359 RESID 52 (E): H 7.880 7.880 7.684 0.196 RESID 53 (A): N 120.964 120.964 122.024 -1.060 RESID 53 (A): HA 3.713 3.713 4.112 -0.399 RESID 53 (A): CA 55.176 55.176 54.394 0.782 RESID 53 (A): CB 16.573 16.573 18.308 -1.735 RESID 53 (A): H 8.381 8.381 7.410 0.971 RESID 54 (F): N 113.370 113.370 117.433 -4.063 RESID 54 (F): HA 4.329 4.329 4.569 -0.240 RESID 54 (F): CA 63.496 63.496 61.187 2.309 RESID 54 (F): CB 39.097 39.097 39.269 -0.172 RESID 54 (F): H 7.942 7.942 7.779 0.163 RESID 55 (I): N 121.983 121.983 120.187 1.796 RESID 55 (I): HA 3.946 3.946 3.933 0.013 RESID 55 (I): CA 64.969 64.969 63.513 1.456 RESID 55 (I): CB 37.589 37.589 37.693 -0.104 RESID 55 (I): H 8.373 8.373 7.839 0.534 RESID 56 (K): N 120.661 120.661 120.701 -0.040 RESID 56 (K): HA 3.860 3.860 4.142 -0.282 RESID 56 (K): CA 59.835 59.835 58.464 1.371 RESID 56 (K): CB 31.904 31.904 31.994 -0.090 RESID 56 (K): H 8.318 8.318 7.840 0.478 RESID 57 (A): N 119.884 119.884 121.817 -1.933 RESID 57 (A): HA 3.784 3.784 4.268 -0.484 RESID 57 (A): CA 54.552 54.552 54.565 -0.013 RESID 57 (A): CB 18.251 18.251 18.495 -0.244 RESID 57 (A): H 7.937 7.937 7.537 0.400 RESID 58 (Y): N 116.541 116.541 120.076 -3.535 RESID 58 (Y): HA 3.549 3.549 3.535 0.014 RESID 58 (Y): CA 61.528 61.528 61.041 0.487 RESID 58 (Y): CB 37.885 37.885 38.366 -0.481 RESID 58 (Y): H 8.404 8.404 8.115 0.289 RESID 59 (R): N 116.321 116.321 116.094 0.227 RESID 59 (R): HA 3.791 3.791 4.118 -0.327 RESID 59 (R): CA 58.500 58.500 56.787 1.713 RESID 59 (R): CB 30.268 30.268 30.432 -0.164 RESID 59 (R): H 8.404 8.404 7.720 0.684 RESID 60 (A): N 118.867 118.867 121.302 -2.435 RESID 60 (A): HA 4.879 4.879 4.600 0.279 RESID 60 (A): CA 51.372 51.372 52.027 -0.655 RESID 60 (A): CB 20.539 20.539 19.891 0.648 RESID 60 (A): H 7.630 7.630 7.857 -0.227 RESID 61 (L): N 124.902 124.902 120.886 4.016 RESID 61 (L): HA 4.094 4.094 4.121 -0.027 RESID 61 (L): CA 58.442 58.442 57.324 1.118 RESID 61 (L): CB 42.290 42.290 42.132 0.158 RESID 61 (L): H 7.598 7.598 8.108 -0.510 RESID 62 (D): N 117.094 117.094 118.585 -1.491 RESID 62 (D): HA 4.345 4.345 4.519 -0.173 RESID 62 (D): CA 56.690 56.690 55.848 0.842 RESID 62 (D): CB 39.812 39.812 40.576 -0.764 RESID 62 (D): H 8.686 8.686 8.797 -0.111 RESID 63 (S): N 112.854 112.854 114.872 -2.018 RESID 63 (S): HA 4.554 4.554 4.532 0.022 RESID 63 (S): CA 58.052 58.052 57.328 0.724 RESID 63 (S): CB 64.719 64.719 64.443 0.276 RESID 63 (S): H 7.969 7.969 7.513 0.456 RESID 64 (F): N 125.623 125.623 123.075 2.548 RESID 64 (F): HA 4.238 4.238 3.983 0.255 RESID 64 (F): CA 56.826 56.826 58.461 -1.635 RESID 64 (F): CB 38.210 38.210 39.425 -1.215 RESID 64 (F): H 7.383 7.383 7.366 0.017 RESID 65 (R): N 133.273 133.273 124.491 8.782 RESID 65 (R): HA 3.861 3.861 4.113 -0.252 RESID 65 (R): CA 57.826 57.826 55.602 2.224 RESID 65 (R): CB 31.054 31.054 30.637 0.417 RESID 65 (R): H 10.968 10.968 7.925 3.043 RESID 66 (G): N 103.283 103.283 106.687 -3.404 RESID 66 (G): CA 46.309 46.309 44.736 1.573 RESID 66 (G): H 5.673 5.673 6.237 -0.564 RESID 67 (D): N 120.001 120.001 118.917 1.084 RESID 67 (D): HA 4.551 4.551 4.514 0.037 RESID 67 (D): CA 55.488 55.488 55.000 0.488 RESID 67 (D): CB 40.655 40.655 40.870 -0.214 RESID 67 (D): H 7.960 7.960 8.109 -0.149 RESID 68 (S): N 110.787 110.787 112.119 -1.332 RESID 68 (S): HA 4.633 4.633 4.646 -0.013 RESID 68 (S): CA 56.762 56.762 57.565 -0.802 RESID 68 (S): CB 67.439 67.439 65.018 2.421 RESID 68 (S): H 7.692 7.692 7.408 0.284 RESID 69 (A): N 122.464 122.464 123.984 -1.520 RESID 69 (A): HA 4.692 4.692 4.419 0.273 RESID 69 (A): CA 52.674 52.674 52.709 -0.035 RESID 69 (A): CB 18.751 18.751 19.565 -0.814 RESID 69 (A): H 9.726 9.726 8.679 1.047 RESID 70 (F): N 127.188 127.188 122.234 4.954 RESID 70 (F): HA 4.085 4.085 4.164 -0.079 RESID 70 (F): CA 62.108 62.108 61.363 0.745 RESID 70 (F): CB 39.054 39.054 39.727 -0.673 RESID 70 (F): H 9.774 9.774 8.896 0.878 RESID 71 (Y): N 117.533 117.533 118.214 -0.681 RESID 71 (Y): HA 3.449 3.449 3.890 -0.441 RESID 71 (Y): CA 61.684 61.684 61.029 0.655 RESID 71 (Y): CB 37.072 37.072 37.789 -0.717 RESID 71 (Y): H 9.720 9.720 8.781 0.939 RESID 72 (T): N 114.574 114.574 116.786 -2.212 RESID 72 (T): HA 5.436 5.436 3.919 1.517 RESID 72 (T): CA 63.426 63.426 67.517 -4.091 RESID 72 (T): CB 68.762 68.762 68.364 0.398 RESID 72 (T): H 6.675 6.675 7.786 -1.111 RESID 73 (W): N 123.561 123.561 122.317 1.244 RESID 73 (W): HA 3.956 3.956 4.553 -0.597 RESID 73 (W): CA 62.112 62.112 60.075 2.037 RESID 73 (W): CB 28.971 28.971 29.554 -0.583 RESID 73 (W): H 6.924 6.924 7.312 -0.388 RESID 74 (L): N 118.760 118.760 121.258 -2.498 RESID 74 (L): HA 2.960 2.960 3.343 -0.383 RESID 74 (L): CA 57.105 57.105 56.855 0.251 RESID 74 (L): CB 41.503 41.503 41.366 0.137 RESID 74 (L): H 7.903 7.903 7.729 0.174 RESID 75 (Y): N 119.616 119.616 118.669 0.947 RESID 75 (Y): HA 2.928 2.928 3.724 -0.796 RESID 75 (Y): CA 60.187 60.187 61.307 -1.120 RESID 75 (Y): CB 37.987 37.987 38.076 -0.089 RESID 75 (Y): H 8.717 8.717 8.082 0.635 RESID 76 (R): N 116.789 116.789 117.177 -0.388 RESID 76 (R): HA 3.634 3.634 4.052 -0.418 RESID 76 (R): CA 56.003 56.003 58.028 -2.025 RESID 76 (R): CB 27.476 27.476 29.672 -2.196 RESID 76 (R): H 6.809 6.809 7.471 -0.662 RESID 77 (I): N 117.721 117.721 119.655 -1.934 RESID 77 (I): HA 2.853 2.853 3.605 -0.752 RESID 77 (I): CA 65.599 65.599 64.413 1.186 RESID 77 (I): CB 36.937 36.937 37.197 -0.260 RESID 77 (I): H 7.316 7.316 7.235 0.081 RESID 78 (A): N 125.528 125.528 122.997 2.531 RESID 78 (A): HA 3.369 3.369 3.840 -0.471 RESID 78 (A): CA 55.876 55.876 54.924 0.952 RESID 78 (A): CB 17.833 17.833 18.119 -0.286 RESID 78 (A): H 8.788 8.788 7.938 0.850 RESID 79 (V): N 117.392 117.392 117.913 -0.521 RESID 79 (V): HA 2.819 2.819 3.508 -0.689 RESID 79 (V): CA 67.174 67.174 64.925 2.249 RESID 79 (V): CB 31.642 31.642 31.400 0.242 RESID 79 (V): H 8.046 8.046 7.710 0.336 RESID 80 (N): N 117.152 117.152 117.494 -0.342 RESID 80 (N): HA 4.368 4.368 4.494 -0.126 RESID 80 (N): CA 55.630 55.630 55.338 0.292 RESID 80 (N): CB 36.752 36.752 38.019 -1.267 RESID 80 (N): H 8.146 8.146 7.697 0.449 RESID 81 (T): N 119.140 119.140 117.805 1.335 RESID 81 (T): HA 3.795 3.795 4.038 -0.243 RESID 81 (T): CA 67.441 67.441 66.690 0.751 RESID 81 (T): CB 68.102 68.102 68.546 -0.444 RESID 81 (T): H 8.320 8.320 8.055 0.265 RESID 82 (A): N 124.957 124.957 123.275 1.682 RESID 82 (A): HA 3.789 3.789 4.047 -0.258 RESID 82 (A): CA 55.415 55.415 54.771 0.644 RESID 82 (A): CB 18.020 18.020 18.366 -0.346 RESID 82 (A): H 8.037 8.037 7.728 0.309 RESID 83 (K): N 116.190 116.190 116.894 -0.704 RESID 83 (K): HA 3.815 3.815 4.060 -0.245 RESID 83 (K): CA 60.160 60.160 58.965 1.195 RESID 83 (K): CB 32.312 32.312 32.367 -0.055 RESID 83 (K): H 8.314 8.314 7.935 0.379 RESID 84 (N): N 117.083 117.083 118.185 -1.102 RESID 84 (N): HA 4.486 4.486 4.533 -0.047 RESID 84 (N): CA 55.213 55.213 55.170 0.043 RESID 84 (N): CB 38.461 38.461 38.198 0.263 RESID 84 (N): H 8.004 8.004 7.952 0.052 RESID 85 (Y): N 122.935 122.935 121.577 1.358 RESID 85 (Y): HA 4.147 4.147 4.294 -0.147 RESID 85 (Y): CA 61.408 61.408 61.237 0.171 RESID 85 (Y): CB 38.428 38.428 38.695 -0.267 RESID 85 (Y): H 7.935 7.935 7.531 0.404 RESID 86 (L): N 119.119 119.119 117.938 1.181 RESID 86 (L): HA 3.998 3.998 3.916 0.082 RESID 86 (L): CA 57.647 57.647 57.313 0.334 RESID 86 (L): CB 41.906 41.906 42.100 -0.194 RESID 86 (L): H 7.810 7.810 7.546 0.264 RESID 87 (V): N 118.991 118.991 112.227 6.764 RESID 87 (V): HA 3.806 3.806 3.986 -0.180 RESID 87 (V): CA 64.989 64.989 63.694 1.295 RESID 87 (V): CB 32.126 32.126 31.589 0.537 RESID 87 (V): H 7.701 7.701 7.383 0.318 RESID 88 (A): N 123.643 123.643 122.227 1.416 RESID 88 (A): HA 4.088 4.088 4.097 -0.009 RESID 88 (A): CA 54.188 54.188 54.638 -0.450 RESID 88 (A): CB 18.460 18.460 18.423 0.037 RESID 88 (A): H 7.978 7.978 7.545 0.433 RESID 89 (Q): N 116.659 116.659 116.012 0.647 RESID 89 (Q): HA 4.024 4.024 4.300 -0.276 RESID 89 (Q): CA 56.818 56.818 56.540 0.278 RESID 89 (Q): CB 28.776 28.776 29.371 -0.595 RESID 89 (Q): H 7.974 7.974 7.717 0.257 RESID 90 (G): N 107.464 107.464 108.117 -0.653 RESID 90 (G): CA 45.782 45.782 45.597 0.185 RESID 90 (G): H 7.967 7.967 7.691 0.276 RESID 91 (R): N 119.736 119.736 118.894 0.842 RESID 91 (R): HA 4.299 4.299 4.535 -0.236 RESID 91 (R): CA 56.216 56.216 55.613 0.603 RESID 91 (R): CB 30.805 30.805 29.244 1.561 RESID 91 (R): H 7.824 7.824 7.485 0.339 RESID 92 (R): N 120.592 120.592 121.302 -0.710 RESID 92 (R): HA 4.270 4.270 4.146 0.124 RESID 92 (R): CA 56.451 56.451 58.570 -2.119 RESID 92 (R): CB 30.658 30.658 30.316 0.343 RESID 92 (R): H 8.038 8.038 7.745 0.293 RESID 93 (L): N 122.274 122.274 112.561 9.713 RESID 93 (L): HA 4.258 4.258 4.769 -0.511 RESID 93 (L): CA 55.463 55.463 55.041 0.422 RESID 93 (L): CB 42.203 42.203 42.344 -0.141 RESID 93 (L): H 8.147 8.147 7.625 0.522 RESID 94 (E): N 120.794 120.794 119.975 0.819 RESID 94 (E): HA 4.249 4.249 4.381 -0.132 RESID 94 (E): CA 56.557 56.557 56.858 -0.301 RESID 94 (E): CB 30.103 30.103 30.989 -0.886 RESID 94 (E): H 8.241 8.241 8.126 0.115 RESID 95 (L): N 122.290 122.290 119.269 3.021 RESID 95 (L): HA 4.312 4.312 4.448 -0.136 RESID 95 (L): CA 55.080 55.080 55.507 -0.427 RESID 95 (L): CB 42.130 42.130 43.801 -1.671 RESID 95 (L): H 8.068 8.068 7.714 0.354 N HA C CA CB H RESID 5 (L): -0.950 0.079 ----- -0.459 2.230 -0.245 RESID 6 (T): 2.296 0.036 ----- -0.066 0.023 0.210 RESID 7 (D): 2.293 -0.088 ----- 0.936 -0.573 -0.023 RESID 8 (Q): -2.959 -0.184 ----- 1.116 -0.793 0.932 RESID 9 (V): 3.644 -0.238 ----- 1.047 -0.049 -0.091 RESID 10 (L): -1.288 -0.349 ----- 0.752 -0.556 0.450 RESID 11 (V): 0.019 -0.317 ----- 0.905 0.251 0.753 RESID 12 (E): 0.489 -0.013 ----- 0.858 -0.581 0.121 RESID 13 (R): -2.827 -0.147 ----- 0.956 -2.422 0.504 RESID 14 (V): 2.121 -0.385 ----- 0.829 -0.363 0.906 RESID 15 (Q): 1.682 -0.039 ----- 0.467 -0.461 0.980 RESID 16 (K): -1.100 0.061 ----- 0.071 -0.176 0.032 RESID 17 (G): -1.072 ----- ----- 0.665 ----- 0.139 RESID 18 (D): -0.142 0.045 ----- -0.950 -0.579 0.656 RESID 19 (Q): -0.781 -0.210 ----- 0.775 -0.269 -0.321 RESID 20 (K): -0.026 -0.039 ----- 0.427 -0.406 0.251 RESID 21 (A): -0.388 -0.137 ----- -0.436 0.361 -0.812 RESID 22 (F): -1.138 -0.283 ----- 1.185 -1.079 0.280 RESID 23 (N): -2.876 -0.055 ----- -0.362 -0.332 -0.060 RESID 24 (L): -1.748 -0.152 ----- 0.775 0.401 -0.250 RESID 25 (L): -0.284 -0.141 ----- 0.393 -0.099 -0.197 RESID 26 (V): 0.452 0.128 ----- -0.452 0.206 -0.350 RESID 27 (V): -0.955 -0.080 ----- 0.069 0.471 0.212 RESID 28 (R): -0.759 -0.145 ----- 0.822 0.912 0.081 RESID 29 (Y): -3.435 0.043 ----- 2.288 0.177 0.177 RESID 30 (Q): 1.550 -0.255 ----- 1.716 -1.114 0.726 RESID 31 (H): -0.269 -0.111 ----- 1.212 -0.713 0.020 RESID 32 (K): 2.981 -0.143 ----- 0.882 -0.067 0.247 RESID 33 (V): 0.384 -0.403 ----- 2.434 -0.855 -0.006 RESID 34 (A): 1.117 -0.346 ----- 0.763 -0.455 0.782 RESID 35 (S): 0.020 -0.220 ----- 0.650 -0.634 0.330 RESID 36 (L): 0.064 -0.272 ----- 0.302 0.884 0.258 RESID 37 (V): -1.878 -0.454 ----- 0.687 0.003 0.371 RESID 38 (S): 1.562 -0.055 ----- 0.567 0.077 0.441 RESID 39 (R): -0.108 0.032 ----- 0.162 -0.293 -0.050 RESID 40 (Y): -1.391 -0.226 ----- 1.391 1.729 -0.020 RESID 41 (V): -1.743 0.094 ----- -0.022 -0.208 -0.345 RESID 42 (P): ----- -0.321 ----- 0.051 -0.372 ----- RESID 43 (S): 0.820 -0.179 ----- 2.123 -0.093 -0.056 RESID 44 (G): 0.142 ----- ----- 0.821 ----- 0.695 RESID 45 (D): -1.999 0.017 ----- 0.614 0.318 -0.269 RESID 46 (V): -2.526 -0.566 ----- 0.391 0.829 -0.358 RESID 47 (P): ----- -0.194 ----- 0.692 -2.715 ----- RESID 48 (D): -1.951 -0.129 ----- 0.655 -0.244 0.022 RESID 49 (V): 1.845 -0.293 ----- 0.593 -0.805 -0.138 RESID 50 (V): -0.230 -0.393 ----- 0.657 0.034 0.130 RESID 51 (Q): -2.390 -0.056 ----- 0.763 0.236 0.082 RESID 52 (E): -0.293 -0.106 ----- 0.837 -0.359 0.196 RESID 53 (A): -1.060 -0.399 ----- 0.782 -1.735 0.971 RESID 54 (F): -4.063 -0.240 ----- 2.309 -0.172 0.163 RESID 55 (I): 1.796 0.013 ----- 1.456 -0.104 0.534 RESID 56 (K): -0.040 -0.282 ----- 1.371 -0.090 0.478 RESID 57 (A): -1.933 -0.484 ----- -0.013 -0.244 0.400 RESID 58 (Y): -3.535 0.014 ----- 0.487 -0.481 0.289 RESID 59 (R): 0.227 -0.327 ----- 1.713 -0.164 0.684 RESID 60 (A): -2.435 0.279 ----- -0.655 0.648 -0.227 RESID 61 (L): 4.016 -0.027 ----- 1.118 0.158 -0.510 RESID 62 (D): -1.491 -0.173 ----- 0.842 -0.764 -0.111 RESID 63 (S): -2.018 0.022 ----- 0.724 0.276 0.456 RESID 64 (F): 2.548 0.255 ----- -1.635 -1.215 0.017 RESID 65 (R): 8.782 -0.252 ----- 2.224 0.417 3.043 RESID 66 (G): -3.404 ----- ----- 1.573 ----- -0.564 RESID 67 (D): 1.084 0.037 ----- 0.488 -0.214 -0.149 RESID 68 (S): -1.332 -0.013 ----- -0.802 2.421 0.284 RESID 69 (A): -1.520 0.273 ----- -0.035 -0.814 1.047 RESID 70 (F): 4.954 -0.079 ----- 0.745 -0.673 0.878 RESID 71 (Y): -0.681 -0.441 ----- 0.655 -0.717 0.939 RESID 72 (T): -2.212 1.517 ----- -4.091 0.398 -1.111 RESID 73 (W): 1.244 -0.597 ----- 2.037 -0.583 -0.388 RESID 74 (L): -2.498 -0.383 ----- 0.251 0.137 0.174 RESID 75 (Y): 0.947 -0.796 ----- -1.120 -0.089 0.635 RESID 76 (R): -0.388 -0.418 ----- -2.025 -2.196 -0.662 RESID 77 (I): -1.934 -0.752 ----- 1.186 -0.260 0.081 RESID 78 (A): 2.531 -0.471 ----- 0.952 -0.286 0.850 RESID 79 (V): -0.521 -0.689 ----- 2.249 0.242 0.336 RESID 80 (N): -0.342 -0.126 ----- 0.292 -1.267 0.449 RESID 81 (T): 1.335 -0.243 ----- 0.751 -0.444 0.265 RESID 82 (A): 1.682 -0.258 ----- 0.644 -0.346 0.309 RESID 83 (K): -0.704 -0.245 ----- 1.195 -0.055 0.379 RESID 84 (N): -1.102 -0.047 ----- 0.043 0.263 0.052 RESID 85 (Y): 1.358 -0.147 ----- 0.171 -0.267 0.404 RESID 86 (L): 1.181 0.082 ----- 0.334 -0.194 0.264 RESID 87 (V): 6.764 -0.180 ----- 1.295 0.537 0.318 RESID 88 (A): 1.416 -0.009 ----- -0.450 0.037 0.433 RESID 89 (Q): 0.647 -0.276 ----- 0.278 -0.595 0.257 RESID 90 (G): -0.653 ----- ----- 0.185 ----- 0.276 RESID 91 (R): 0.842 -0.236 ----- 0.603 1.561 0.339 RESID 92 (R): -0.710 0.124 ----- -2.119 0.343 0.293 RESID 93 (L): 9.713 -0.511 ----- 0.422 -0.141 0.522 RESID 94 (E): 0.819 -0.132 ----- -0.301 -0.886 0.115 RESID 95 (L): 3.021 -0.136 ----- -0.427 -1.671 0.354 DATA CS_STAT_INFO N RMS: 2.373 ppm Count: 90 Average Difference: -0.099 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: 0.134 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.112 ppm Count: 92 Average Difference: -0.521 +/- 0.988 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 88 Average Difference: 0.217 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 90 Average Difference: -0.230 +/- 0.512 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 118.506 3.342 RESID 4 (Q): HA 4.307 4.307 4.512 -0.205 RESID 4 (Q): CA 55.724 55.724 54.285 1.439 RESID 4 (Q): CB 29.297 29.297 31.472 -2.175 RESID 4 (Q): H 8.500 8.500 7.536 0.964 RESID 5 (L): N 124.347 124.347 123.473 0.874 RESID 5 (L): HA 4.548 4.548 4.368 0.180 RESID 5 (L): CA 53.785 53.785 54.736 -0.951 RESID 5 (L): CB 41.886 41.886 39.851 2.035 RESID 5 (L): H 8.565 8.565 8.654 -0.089 RESID 6 (T): N 114.442 114.442 113.612 0.830 RESID 6 (T): HA 4.353 4.353 4.369 -0.016 RESID 6 (T): CA 61.195 61.195 60.459 0.736 RESID 6 (T): CB 70.541 70.541 70.767 -0.226 RESID 6 (T): H 7.950 7.950 7.762 0.188 RESID 7 (D): N 120.959 120.959 118.433 2.526 RESID 7 (D): HA 4.197 4.197 4.292 -0.095 RESID 7 (D): CA 57.820 57.820 57.088 0.732 RESID 7 (D): CB 39.621 39.621 39.930 -0.309 RESID 7 (D): H 9.008 9.008 8.994 0.014 RESID 8 (Q): N 116.649 116.649 119.554 -2.905 RESID 8 (Q): HA 4.012 4.012 4.211 -0.199 RESID 8 (Q): CA 59.746 59.746 58.607 1.139 RESID 8 (Q): CB 28.188 28.188 29.234 -1.046 RESID 8 (Q): H 8.561 8.561 7.582 0.979 RESID 9 (V): N 120.579 120.579 117.187 3.392 RESID 9 (V): HA 3.760 3.760 4.027 -0.267 RESID 9 (V): CA 66.108 66.108 64.923 1.185 RESID 9 (V): CB 31.558 31.558 31.329 0.229 RESID 9 (V): H 7.450 7.450 7.560 -0.110 RESID 10 (L): N 119.806 119.806 121.766 -1.960 RESID 10 (L): HA 3.917 3.917 4.211 -0.294 RESID 10 (L): CA 58.415 58.415 57.692 0.723 RESID 10 (L): CB 41.299 41.299 41.676 -0.377 RESID 10 (L): H 7.865 7.865 7.691 0.174 RESID 11 (V): N 119.041 119.041 119.000 0.041 RESID 11 (V): HA 3.280 3.280 3.594 -0.314 RESID 11 (V): CA 67.631 67.631 66.668 0.963 RESID 11 (V): CB 31.723 31.723 31.454 0.269 RESID 11 (V): H 8.734 8.734 7.685 1.049 RESID 12 (E): N 119.018 119.018 118.724 0.294 RESID 12 (E): HA 4.110 4.110 4.108 0.002 RESID 12 (E): CA 59.514 59.514 58.688 0.826 RESID 12 (E): CB 28.603 28.603 29.151 -0.548 RESID 12 (E): H 7.802 7.802 7.682 0.120 RESID 13 (R): N 117.242 117.242 119.962 -2.720 RESID 13 (R): HA 4.011 4.011 4.170 -0.159 RESID 13 (R): CA 60.016 60.016 58.978 1.038 RESID 13 (R): CB 27.737 27.737 30.180 -2.443 RESID 13 (R): H 8.107 8.107 7.693 0.414 RESID 14 (V): N 121.430 121.430 119.568 1.862 RESID 14 (V): HA 3.767 3.767 4.140 -0.373 RESID 14 (V): CA 66.462 66.462 65.549 0.913 RESID 14 (V): CB 31.616 31.616 32.054 -0.438 RESID 14 (V): H 8.435 8.435 7.547 0.888 RESID 15 (Q): N 120.667 120.667 119.234 1.433 RESID 15 (Q): HA 4.088 4.088 4.086 0.002 RESID 15 (Q): CA 58.628 58.628 58.262 0.366 RESID 15 (Q): CB 27.995 27.995 28.299 -0.304 RESID 15 (Q): H 8.670 8.670 7.782 0.888 RESID 16 (K): N 116.797 116.797 118.729 -1.932 RESID 16 (K): HA 4.374 4.374 4.261 0.113 RESID 16 (K): CA 56.278 56.278 56.287 -0.009 RESID 16 (K): CB 32.299 32.299 32.807 -0.508 RESID 16 (K): H 7.700 7.700 7.728 -0.028 RESID 17 (G): N 107.001 107.001 107.551 -0.550 RESID 17 (G): CA 45.608 45.608 44.916 0.693 RESID 17 (G): H 7.927 7.927 7.754 0.173 RESID 18 (D): N 121.666 121.666 121.554 0.112 RESID 18 (D): HA 4.769 4.769 4.741 0.028 RESID 18 (D): CA 52.999 52.999 53.480 -0.481 RESID 18 (D): CB 40.814 40.814 41.526 -0.712 RESID 18 (D): H 8.255 8.255 7.560 0.695 RESID 19 (Q): N 124.874 124.874 126.521 -1.647 RESID 19 (Q): HA 4.150 4.150 4.322 -0.172 RESID 19 (Q): CA 58.922 58.922 57.937 0.986 RESID 19 (Q): CB 28.759 28.759 28.854 -0.095 RESID 19 (Q): H 8.392 8.392 8.720 -0.328 RESID 20 (K): N 119.006 119.006 119.031 -0.025 RESID 20 (K): HA 4.118 4.118 4.128 -0.010 RESID 20 (K): CA 58.642 58.642 58.492 0.150 RESID 20 (K): CB 31.678 31.678 31.999 -0.321 RESID 20 (K): H 8.348 8.348 8.362 -0.014 RESID 21 (A): N 121.687 121.687 121.310 0.377 RESID 21 (A): HA 4.010 4.010 4.209 -0.199 RESID 21 (A): CA 54.485 54.485 54.569 -0.084 RESID 21 (A): CB 18.634 18.634 18.267 0.367 RESID 21 (A): H 7.500 7.500 7.801 -0.301 RESID 22 (F): N 117.219 117.219 119.364 -2.145 RESID 22 (F): HA 3.994 3.994 4.226 -0.232 RESID 22 (F): CA 61.907 61.907 60.784 1.123 RESID 22 (F): CB 38.571 38.571 39.593 -1.022 RESID 22 (F): H 7.810 7.810 7.667 0.143 RESID 23 (N): N 115.600 115.600 118.774 -3.174 RESID 23 (N): HA 4.163 4.163 4.245 -0.082 RESID 23 (N): CA 56.264 56.264 56.597 -0.333 RESID 23 (N): CB 38.131 38.131 38.500 -0.369 RESID 23 (N): H 7.711 7.711 8.297 -0.586 RESID 24 (L): N 117.605 117.605 119.149 -1.544 RESID 24 (L): HA 3.999 3.999 4.139 -0.140 RESID 24 (L): CA 57.811 57.811 56.945 0.866 RESID 24 (L): CB 41.367 41.367 40.955 0.413 RESID 24 (L): H 7.344 7.344 7.561 -0.217 RESID 25 (L): N 120.426 120.426 120.781 -0.355 RESID 25 (L): HA 3.938 3.938 4.051 -0.113 RESID 25 (L): CA 57.863 57.863 57.456 0.407 RESID 25 (L): CB 41.479 41.479 41.477 0.002 RESID 25 (L): H 7.036 7.036 7.211 -0.175 RESID 26 (V): N 119.676 119.676 119.529 0.147 RESID 26 (V): HA 2.857 2.857 2.652 0.205 RESID 26 (V): CA 65.821 65.821 66.554 -0.733 RESID 26 (V): CB 30.816 30.816 31.093 -0.277 RESID 26 (V): H 7.369 7.369 7.533 -0.164 RESID 27 (V): N 117.098 117.098 117.699 -0.601 RESID 27 (V): HA 3.542 3.542 3.483 0.059 RESID 27 (V): CA 65.837 65.837 65.557 0.280 RESID 27 (V): CB 31.728 31.728 31.246 0.482 RESID 27 (V): H 7.816 7.816 7.477 0.339 RESID 28 (R): N 118.592 118.592 119.309 -0.717 RESID 28 (R): HA 3.838 3.838 3.942 -0.104 RESID 28 (R): CA 59.356 59.356 58.550 0.806 RESID 28 (R): CB 31.069 31.069 30.179 0.890 RESID 28 (R): H 7.491 7.491 7.375 0.116 RESID 29 (Y): N 112.635 112.635 115.998 -3.363 RESID 29 (Y): HA 4.945 4.945 4.863 0.082 RESID 29 (Y): CA 60.438 60.438 57.787 2.651 RESID 29 (Y): CB 40.619 40.619 40.281 0.338 RESID 29 (Y): H 7.675 7.675 7.527 0.148 RESID 30 (Q): N 123.043 123.043 121.309 1.734 RESID 30 (Q): HA 4.119 4.119 4.298 -0.179 RESID 30 (Q): CA 61.409 61.409 59.680 1.729 RESID 30 (Q): CB 26.933 26.933 27.818 -0.885 RESID 30 (Q): H 9.056 9.056 8.177 0.879 RESID 31 (H): N 118.704 118.704 118.096 0.608 RESID 31 (H): HA 4.435 4.435 4.585 -0.150 RESID 31 (H): CA 59.580 59.580 58.500 1.080 RESID 31 (H): CB 29.396 29.396 29.884 -0.488 RESID 31 (H): H 8.616 8.616 8.318 0.298 RESID 32 (K): N 122.594 122.594 120.820 1.774 RESID 32 (K): HA 4.029 4.029 4.223 -0.194 RESID 32 (K): CA 59.869 59.869 58.994 0.875 RESID 32 (K): CB 32.580 32.580 32.747 -0.167 RESID 32 (K): H 7.848 7.848 7.656 0.192 RESID 33 (V): N 119.621 119.621 119.562 0.059 RESID 33 (V): HA 3.480 3.480 3.952 -0.472 RESID 33 (V): CA 66.671 66.671 64.363 2.308 RESID 33 (V): CB 31.142 31.142 31.533 -0.391 RESID 33 (V): H 8.653 8.653 8.665 -0.012 RESID 34 (A): N 122.622 122.622 121.774 0.848 RESID 34 (A): HA 3.736 3.736 4.123 -0.387 RESID 34 (A): CA 55.762 55.762 54.932 0.830 RESID 34 (A): CB 17.681 17.681 18.271 -0.590 RESID 34 (A): H 8.498 8.498 7.790 0.708 RESID 35 (S): N 113.674 113.674 113.601 0.073 RESID 35 (S): HA 4.040 4.040 4.325 -0.285 RESID 35 (S): CA 61.765 61.765 61.476 0.289 RESID 35 (S): CB 62.766 62.766 63.482 -0.716 RESID 35 (S): H 7.897 7.897 7.691 0.206 RESID 36 (L): N 123.203 123.203 122.499 0.704 RESID 36 (L): HA 3.992 3.992 4.295 -0.303 RESID 36 (L): CA 57.863 57.863 57.475 0.388 RESID 36 (L): CB 42.718 42.718 41.878 0.840 RESID 36 (L): H 7.494 7.494 7.300 0.194 RESID 37 (V): N 114.122 114.122 116.513 -2.391 RESID 37 (V): HA 3.627 3.627 4.055 -0.428 RESID 37 (V): CA 65.879 65.879 65.316 0.563 RESID 37 (V): CB 31.214 31.214 30.488 0.726 RESID 37 (V): H 8.530 8.530 8.220 0.310 RESID 38 (S): N 116.259 116.259 114.837 1.422 RESID 38 (S): HA 4.276 4.276 4.379 -0.103 RESID 38 (S): CA 60.898 60.898 60.292 0.606 RESID 38 (S): CB 63.143 63.143 63.091 0.052 RESID 38 (S): H 8.136 8.136 7.695 0.441 RESID 39 (R): N 119.029 119.029 119.221 -0.192 RESID 39 (R): HA 3.995 3.995 3.978 0.017 RESID 39 (R): CA 57.640 57.640 57.567 0.073 RESID 39 (R): CB 29.719 29.719 30.077 -0.358 RESID 39 (R): H 7.310 7.310 7.335 -0.025 RESID 40 (Y): N 114.123 114.123 115.545 -1.422 RESID 40 (Y): HA 4.472 4.472 4.701 -0.229 RESID 40 (Y): CA 59.298 59.298 57.977 1.321 RESID 40 (Y): CB 42.809 42.809 41.150 1.659 RESID 40 (Y): H 7.786 7.786 7.854 -0.068 RESID 41 (V): N 112.721 112.721 114.366 -1.645 RESID 41 (V): HA 4.853 4.853 4.751 0.102 RESID 41 (V): CA 57.942 57.942 57.987 -0.045 RESID 41 (V): CB 33.171 33.171 33.390 -0.219 RESID 41 (V): H 7.388 7.388 7.761 -0.373 RESID 42 (P): HA 4.415 4.415 4.741 -0.326 RESID 42 (P): CA 62.645 62.645 62.659 -0.014 RESID 42 (P): CB 32.603 32.603 32.795 -0.192 RESID 43 (S): N 116.784 116.784 115.621 1.163 RESID 43 (S): HA 4.009 4.009 4.183 -0.174 RESID 43 (S): CA 62.098 62.098 60.258 1.840 RESID 43 (S): CB 62.862 62.862 62.772 0.090 RESID 43 (S): H 8.602 8.602 8.524 0.078 RESID 44 (G): N 107.756 107.756 107.970 -0.214 RESID 44 (G): CA 46.503 46.503 45.267 1.236 RESID 44 (G): H 8.812 8.812 7.993 0.819 RESID 45 (D): N 117.822 117.822 119.769 -1.947 RESID 45 (D): HA 4.875 4.875 4.780 0.095 RESID 45 (D): CA 54.770 54.770 53.677 1.093 RESID 45 (D): CB 42.593 42.593 42.192 0.401 RESID 45 (D): H 7.764 7.764 8.010 -0.246 RESID 46 (V): N 119.385 119.385 121.832 -2.447 RESID 46 (V): HA 3.233 3.233 3.740 -0.507 RESID 46 (V): CA 68.546 68.546 68.398 0.148 RESID 46 (V): CB 29.851 29.851 29.399 0.452 RESID 46 (V): H 7.148 7.148 7.505 -0.357 RESID 47 (P): HA 4.113 4.113 4.266 -0.153 RESID 47 (P): CA 66.527 66.527 65.923 0.604 RESID 47 (P): CB 28.496 28.496 31.116 -2.620 RESID 48 (D): N 116.654 116.654 119.334 -2.680 RESID 48 (D): HA 4.384 4.384 4.531 -0.147 RESID 48 (D): CA 57.268 57.268 57.289 -0.021 RESID 48 (D): CB 40.657 40.657 40.712 -0.055 RESID 48 (D): H 7.473 7.473 7.503 -0.030 RESID 49 (V): N 121.848 121.848 120.355 1.493 RESID 49 (V): HA 3.364 3.364 3.694 -0.330 RESID 49 (V): CA 66.354 66.354 65.388 0.966 RESID 49 (V): CB 30.961 30.961 31.615 -0.654 RESID 49 (V): H 7.600 7.600 7.655 -0.055 RESID 50 (V): N 119.961 119.961 120.141 -0.180 RESID 50 (V): HA 3.176 3.176 3.557 -0.381 RESID 50 (V): CA 67.270 67.270 66.525 0.745 RESID 50 (V): CB 31.662 31.662 31.615 0.047 RESID 50 (V): H 8.567 8.567 8.443 0.124 RESID 51 (Q): N 116.203 116.203 118.603 -2.400 RESID 51 (Q): HA 4.204 4.204 4.250 -0.046 RESID 51 (Q): CA 59.334 59.334 58.535 0.799 RESID 51 (Q): CB 28.717 28.717 28.486 0.231 RESID 51 (Q): H 7.802 7.802 7.707 0.095 RESID 52 (E): N 119.616 119.616 119.913 -0.297 RESID 52 (E): HA 4.085 4.085 4.196 -0.111 RESID 52 (E): CA 59.267 59.267 58.399 0.868 RESID 52 (E): CB 29.178 29.178 29.549 -0.371 RESID 52 (E): H 7.880 7.880 7.692 0.188 RESID 53 (A): N 120.964 120.964 121.917 -0.953 RESID 53 (A): HA 3.713 3.713 4.101 -0.388 RESID 53 (A): CA 55.176 55.176 54.349 0.827 RESID 53 (A): CB 16.573 16.573 18.285 -1.712 RESID 53 (A): H 8.381 8.381 7.394 0.987 RESID 54 (F): N 113.370 113.370 117.540 -4.170 RESID 54 (F): HA 4.329 4.329 4.534 -0.205 RESID 54 (F): CA 63.496 63.496 61.085 2.411 RESID 54 (F): CB 39.097 39.097 39.240 -0.143 RESID 54 (F): H 7.942 7.942 7.734 0.208 RESID 55 (I): N 121.983 121.983 119.995 1.988 RESID 55 (I): HA 3.946 3.946 3.944 0.002 RESID 55 (I): CA 64.969 64.969 63.491 1.478 RESID 55 (I): CB 37.589 37.589 37.664 -0.075 RESID 55 (I): H 8.373 8.373 7.838 0.535 RESID 56 (K): N 120.661 120.661 120.751 -0.090 RESID 56 (K): HA 3.860 3.860 4.163 -0.303 RESID 56 (K): CA 59.835 59.835 58.360 1.475 RESID 56 (K): CB 31.904 31.904 31.935 -0.031 RESID 56 (K): H 8.318 8.318 7.818 0.500 RESID 57 (A): N 119.884 119.884 122.050 -2.166 RESID 57 (A): HA 3.784 3.784 4.189 -0.405 RESID 57 (A): CA 54.552 54.552 54.680 -0.128 RESID 57 (A): CB 18.251 18.251 18.448 -0.197 RESID 57 (A): H 7.937 7.937 7.523 0.414 RESID 58 (Y): N 116.541 116.541 119.855 -3.314 RESID 58 (Y): HA 3.549 3.549 3.809 -0.260 RESID 58 (Y): CA 61.528 61.528 61.372 0.156 RESID 58 (Y): CB 37.885 37.885 38.459 -0.574 RESID 58 (Y): H 8.404 8.404 8.199 0.205 RESID 59 (R): N 116.321 116.321 116.925 -0.604 RESID 59 (R): HA 3.791 3.791 4.123 -0.332 RESID 59 (R): CA 58.500 58.500 57.476 1.024 RESID 59 (R): CB 30.268 30.268 30.193 0.075 RESID 59 (R): H 8.404 8.404 7.798 0.606 RESID 60 (A): N 118.867 118.867 120.328 -1.461 RESID 60 (A): HA 4.879 4.879 4.559 0.320 RESID 60 (A): CA 51.372 51.372 52.017 -0.645 RESID 60 (A): CB 20.539 20.539 19.894 0.645 RESID 60 (A): H 7.630 7.630 7.480 0.150 RESID 61 (L): N 124.902 124.902 121.034 3.868 RESID 61 (L): HA 4.094 4.094 4.129 -0.035 RESID 61 (L): CA 58.442 58.442 57.355 1.087 RESID 61 (L): CB 42.290 42.290 42.159 0.131 RESID 61 (L): H 7.598 7.598 8.216 -0.618 RESID 62 (D): N 117.094 117.094 118.892 -1.798 RESID 62 (D): HA 4.345 4.345 4.511 -0.166 RESID 62 (D): CA 56.690 56.690 55.908 0.782 RESID 62 (D): CB 39.812 39.812 40.650 -0.838 RESID 62 (D): H 8.686 8.686 8.788 -0.102 RESID 63 (S): N 112.854 112.854 114.731 -1.877 RESID 63 (S): HA 4.554 4.554 4.525 0.029 RESID 63 (S): CA 58.052 58.052 57.271 0.781 RESID 63 (S): CB 64.719 64.719 64.501 0.218 RESID 63 (S): H 7.969 7.969 7.482 0.487 RESID 64 (F): N 125.623 125.623 123.089 2.534 RESID 64 (F): HA 4.238 4.238 3.970 0.268 RESID 64 (F): CA 56.826 56.826 58.527 -1.701 RESID 64 (F): CB 38.210 38.210 39.416 -1.206 RESID 64 (F): H 7.383 7.383 7.334 0.049 RESID 65 (R): N 133.273 133.273 123.755 9.518 RESID 65 (R): HA 3.861 3.861 4.126 -0.265 RESID 65 (R): CA 57.826 57.826 55.756 2.070 RESID 65 (R): CB 31.054 31.054 30.544 0.510 RESID 65 (R): H 10.968 10.968 8.034 2.934 RESID 66 (G): N 103.283 103.283 106.793 -3.510 RESID 66 (G): CA 46.309 46.309 44.603 1.706 RESID 66 (G): H 5.673 5.673 6.295 -0.622 RESID 67 (D): N 120.001 120.001 119.168 0.833 RESID 67 (D): HA 4.551 4.551 4.571 -0.020 RESID 67 (D): CA 55.488 55.488 55.101 0.387 RESID 67 (D): CB 40.655 40.655 41.057 -0.402 RESID 67 (D): H 7.960 7.960 8.114 -0.154 RESID 68 (S): N 110.787 110.787 112.200 -1.413 RESID 68 (S): HA 4.633 4.633 4.638 -0.005 RESID 68 (S): CA 56.762 56.762 57.535 -0.773 RESID 68 (S): CB 67.439 67.439 65.027 2.412 RESID 68 (S): H 7.692 7.692 7.399 0.293 RESID 69 (A): N 122.464 122.464 124.078 -1.614 RESID 69 (A): HA 4.692 4.692 4.403 0.289 RESID 69 (A): CA 52.674 52.674 52.773 -0.099 RESID 69 (A): CB 18.751 18.751 19.550 -0.799 RESID 69 (A): H 9.726 9.726 8.656 1.070 RESID 70 (F): N 127.188 127.188 122.284 4.904 RESID 70 (F): HA 4.085 4.085 4.176 -0.091 RESID 70 (F): CA 62.108 62.108 61.386 0.722 RESID 70 (F): CB 39.054 39.054 39.720 -0.666 RESID 70 (F): H 9.774 9.774 8.880 0.894 RESID 71 (Y): N 117.533 117.533 118.084 -0.551 RESID 71 (Y): HA 3.449 3.449 3.914 -0.465 RESID 71 (Y): CA 61.684 61.684 60.488 1.196 RESID 71 (Y): CB 37.072 37.072 37.835 -0.763 RESID 71 (Y): H 9.720 9.720 8.724 0.996 RESID 72 (T): N 114.574 114.574 116.983 -2.409 RESID 72 (T): HA 5.436 5.436 3.894 1.542 RESID 72 (T): CA 63.426 63.426 66.465 -3.039 RESID 72 (T): CB 68.762 68.762 68.507 0.255 RESID 72 (T): H 6.675 6.675 7.753 -1.078 RESID 73 (W): N 123.561 123.561 122.918 0.643 RESID 73 (W): HA 3.956 3.956 4.502 -0.546 RESID 73 (W): CA 62.112 62.112 60.082 2.030 RESID 73 (W): CB 28.971 28.971 29.482 -0.511 RESID 73 (W): H 6.924 6.924 7.441 -0.517 RESID 74 (L): N 118.760 118.760 121.661 -2.901 RESID 74 (L): HA 2.960 2.960 3.348 -0.388 RESID 74 (L): CA 57.105 57.105 56.890 0.215 RESID 74 (L): CB 41.503 41.503 41.386 0.116 RESID 74 (L): H 7.903 7.903 7.552 0.351 RESID 75 (Y): N 119.616 119.616 118.662 0.954 RESID 75 (Y): HA 2.928 2.928 3.746 -0.818 RESID 75 (Y): CA 60.187 60.187 61.274 -1.087 RESID 75 (Y): CB 37.987 37.987 38.000 -0.013 RESID 75 (Y): H 8.717 8.717 8.166 0.551 RESID 76 (R): N 116.789 116.789 118.789 -2.000 RESID 76 (R): HA 3.634 3.634 4.055 -0.421 RESID 76 (R): CA 56.003 56.003 58.240 -2.237 RESID 76 (R): CB 27.476 27.476 29.248 -1.772 RESID 76 (R): H 6.809 6.809 7.376 -0.567 RESID 77 (I): N 117.721 117.721 119.475 -1.754 RESID 77 (I): HA 2.853 2.853 3.588 -0.735 RESID 77 (I): CA 65.599 65.599 64.348 1.251 RESID 77 (I): CB 36.937 36.937 37.454 -0.517 RESID 77 (I): H 7.316 7.316 7.184 0.132 RESID 78 (A): N 125.528 125.528 123.309 2.219 RESID 78 (A): HA 3.369 3.369 3.825 -0.456 RESID 78 (A): CA 55.876 55.876 54.854 1.022 RESID 78 (A): CB 17.833 17.833 18.104 -0.271 RESID 78 (A): H 8.788 8.788 8.024 0.764 RESID 79 (V): N 117.392 117.392 118.105 -0.713 RESID 79 (V): HA 2.819 2.819 3.429 -0.610 RESID 79 (V): CA 67.174 67.174 65.231 1.943 RESID 79 (V): CB 31.642 31.642 31.969 -0.327 RESID 79 (V): H 8.046 8.046 7.688 0.358 RESID 80 (N): N 117.152 117.152 116.749 0.403 RESID 80 (N): HA 4.368 4.368 4.486 -0.118 RESID 80 (N): CA 55.630 55.630 55.210 0.420 RESID 80 (N): CB 36.752 36.752 37.961 -1.209 RESID 80 (N): H 8.146 8.146 7.663 0.483 RESID 81 (T): N 119.140 119.140 117.576 1.564 RESID 81 (T): HA 3.795 3.795 4.082 -0.287 RESID 81 (T): CA 67.441 67.441 66.436 1.005 RESID 81 (T): CB 68.102 68.102 68.589 -0.487 RESID 81 (T): H 8.320 8.320 8.035 0.285 RESID 82 (A): N 124.957 124.957 123.553 1.404 RESID 82 (A): HA 3.789 3.789 4.002 -0.213 RESID 82 (A): CA 55.415 55.415 54.723 0.692 RESID 82 (A): CB 18.020 18.020 18.233 -0.213 RESID 82 (A): H 8.037 8.037 7.746 0.291 RESID 83 (K): N 116.190 116.190 116.876 -0.686 RESID 83 (K): HA 3.815 3.815 3.987 -0.172 RESID 83 (K): CA 60.160 60.160 59.160 1.000 RESID 83 (K): CB 32.312 32.312 32.286 0.026 RESID 83 (K): H 8.314 8.314 7.986 0.328 RESID 84 (N): N 117.083 117.083 117.883 -0.800 RESID 84 (N): HA 4.486 4.486 4.515 -0.029 RESID 84 (N): CA 55.213 55.213 55.192 0.021 RESID 84 (N): CB 38.461 38.461 38.224 0.237 RESID 84 (N): H 8.004 8.004 7.736 0.268 RESID 85 (Y): N 122.935 122.935 120.987 1.948 RESID 85 (Y): HA 4.147 4.147 4.302 -0.155 RESID 85 (Y): CA 61.408 61.408 61.270 0.138 RESID 85 (Y): CB 38.428 38.428 38.780 -0.352 RESID 85 (Y): H 7.935 7.935 7.567 0.368 RESID 86 (L): N 119.119 119.119 117.460 1.659 RESID 86 (L): HA 3.998 3.998 4.032 -0.034 RESID 86 (L): CA 57.647 57.647 56.951 0.696 RESID 86 (L): CB 41.906 41.906 42.173 -0.267 RESID 86 (L): H 7.810 7.810 7.332 0.478 RESID 87 (V): N 118.991 118.991 112.961 6.030 RESID 87 (V): HA 3.806 3.806 4.036 -0.230 RESID 87 (V): CA 64.989 64.989 63.879 1.110 RESID 87 (V): CB 32.126 32.126 31.589 0.537 RESID 87 (V): H 7.701 7.701 7.301 0.400 RESID 88 (A): N 123.643 123.643 122.719 0.924 RESID 88 (A): HA 4.088 4.088 4.157 -0.069 RESID 88 (A): CA 54.188 54.188 54.613 -0.425 RESID 88 (A): CB 18.460 18.460 18.541 -0.081 RESID 88 (A): H 7.978 7.978 7.540 0.438 RESID 89 (Q): N 116.659 116.659 115.840 0.819 RESID 89 (Q): HA 4.024 4.024 4.369 -0.345 RESID 89 (Q): CA 56.818 56.818 56.262 0.556 RESID 89 (Q): CB 28.776 28.776 29.046 -0.270 RESID 89 (Q): H 7.974 7.974 7.628 0.346 RESID 90 (G): N 107.464 107.464 108.297 -0.833 RESID 90 (G): CA 45.782 45.782 45.976 -0.194 RESID 90 (G): H 7.967 7.967 7.700 0.267 RESID 91 (R): N 119.736 119.736 118.254 1.482 RESID 91 (R): HA 4.299 4.299 4.422 -0.123 RESID 91 (R): CA 56.216 56.216 56.348 -0.132 RESID 91 (R): CB 30.805 30.805 29.821 0.984 RESID 91 (R): H 7.824 7.824 7.502 0.322 RESID 92 (R): N 120.592 120.592 120.143 0.449 RESID 92 (R): HA 4.270 4.270 4.209 0.061 RESID 92 (R): CA 56.451 56.451 58.122 -1.671 RESID 92 (R): CB 30.658 30.658 30.167 0.491 RESID 92 (R): H 8.038 8.038 7.683 0.355 RESID 93 (L): N 122.274 122.274 112.930 9.344 RESID 93 (L): HA 4.258 4.258 4.768 -0.510 RESID 93 (L): CA 55.463 55.463 54.981 0.482 RESID 93 (L): CB 42.203 42.203 41.724 0.479 RESID 93 (L): H 8.147 8.147 7.526 0.621 RESID 94 (E): N 120.794 120.794 120.077 0.717 RESID 94 (E): HA 4.249 4.249 4.357 -0.108 RESID 94 (E): CA 56.557 56.557 56.358 0.199 RESID 94 (E): CB 30.103 30.103 31.020 -0.917 RESID 94 (E): H 8.241 8.241 7.855 0.386 RESID 95 (L): N 122.290 122.290 122.033 0.257 RESID 95 (L): HA 4.312 4.312 4.363 -0.051 RESID 95 (L): CA 55.080 55.080 56.453 -1.373 RESID 95 (L): CB 42.130 42.130 42.663 -0.533 RESID 95 (L): H 8.068 8.068 7.800 0.268 N HA C CA CB H RESID 5 (L): 0.874 0.180 ----- -0.951 2.035 -0.089 RESID 6 (T): 0.830 -0.016 ----- 0.736 -0.226 0.188 RESID 7 (D): 2.526 -0.095 ----- 0.732 -0.309 0.014 RESID 8 (Q): -2.905 -0.199 ----- 1.139 -1.046 0.979 RESID 9 (V): 3.392 -0.267 ----- 1.185 0.229 -0.110 RESID 10 (L): -1.960 -0.294 ----- 0.723 -0.377 0.174 RESID 11 (V): 0.041 -0.314 ----- 0.963 0.269 1.049 RESID 12 (E): 0.294 0.002 ----- 0.826 -0.548 0.120 RESID 13 (R): -2.720 -0.159 ----- 1.038 -2.443 0.414 RESID 14 (V): 1.862 -0.373 ----- 0.913 -0.438 0.888 RESID 15 (Q): 1.433 0.002 ----- 0.366 -0.304 0.888 RESID 16 (K): -1.932 0.113 ----- -0.009 -0.508 -0.028 RESID 17 (G): -0.550 ----- ----- 0.693 ----- 0.173 RESID 18 (D): 0.112 0.028 ----- -0.481 -0.712 0.695 RESID 19 (Q): -1.647 -0.172 ----- 0.986 -0.095 -0.328 RESID 20 (K): -0.025 -0.010 ----- 0.150 -0.321 -0.014 RESID 21 (A): 0.377 -0.199 ----- -0.084 0.367 -0.301 RESID 22 (F): -2.145 -0.232 ----- 1.123 -1.022 0.143 RESID 23 (N): -3.174 -0.082 ----- -0.333 -0.369 -0.586 RESID 24 (L): -1.544 -0.140 ----- 0.866 0.413 -0.217 RESID 25 (L): -0.355 -0.113 ----- 0.407 0.002 -0.175 RESID 26 (V): 0.147 0.205 ----- -0.733 -0.277 -0.164 RESID 27 (V): -0.601 0.059 ----- 0.280 0.482 0.339 RESID 28 (R): -0.717 -0.104 ----- 0.806 0.890 0.116 RESID 29 (Y): -3.363 0.082 ----- 2.651 0.338 0.148 RESID 30 (Q): 1.734 -0.179 ----- 1.729 -0.885 0.879 RESID 31 (H): 0.608 -0.150 ----- 1.080 -0.488 0.298 RESID 32 (K): 1.774 -0.194 ----- 0.875 -0.167 0.192 RESID 33 (V): 0.059 -0.472 ----- 2.308 -0.391 -0.012 RESID 34 (A): 0.848 -0.387 ----- 0.830 -0.590 0.708 RESID 35 (S): 0.073 -0.285 ----- 0.289 -0.716 0.206 RESID 36 (L): 0.704 -0.303 ----- 0.388 0.840 0.194 RESID 37 (V): -2.391 -0.428 ----- 0.563 0.726 0.310 RESID 38 (S): 1.422 -0.103 ----- 0.606 0.052 0.441 RESID 39 (R): -0.192 0.017 ----- 0.073 -0.358 -0.025 RESID 40 (Y): -1.422 -0.229 ----- 1.321 1.659 -0.068 RESID 41 (V): -1.645 0.102 ----- -0.045 -0.219 -0.373 RESID 42 (P): ----- -0.326 ----- -0.014 -0.192 ----- RESID 43 (S): 1.163 -0.174 ----- 1.840 0.090 0.078 RESID 44 (G): -0.214 ----- ----- 1.236 ----- 0.819 RESID 45 (D): -1.947 0.095 ----- 1.093 0.401 -0.246 RESID 46 (V): -2.447 -0.507 ----- 0.148 0.452 -0.357 RESID 47 (P): ----- -0.153 ----- 0.604 -2.620 ----- RESID 48 (D): -2.680 -0.147 ----- -0.021 -0.055 -0.030 RESID 49 (V): 1.493 -0.330 ----- 0.966 -0.654 -0.055 RESID 50 (V): -0.180 -0.381 ----- 0.745 0.047 0.124 RESID 51 (Q): -2.400 -0.046 ----- 0.799 0.231 0.095 RESID 52 (E): -0.297 -0.111 ----- 0.868 -0.371 0.188 RESID 53 (A): -0.953 -0.388 ----- 0.827 -1.712 0.987 RESID 54 (F): -4.170 -0.205 ----- 2.411 -0.143 0.208 RESID 55 (I): 1.988 0.002 ----- 1.478 -0.075 0.535 RESID 56 (K): -0.090 -0.303 ----- 1.475 -0.031 0.500 RESID 57 (A): -2.166 -0.405 ----- -0.128 -0.197 0.414 RESID 58 (Y): -3.314 -0.260 ----- 0.156 -0.574 0.205 RESID 59 (R): -0.604 -0.332 ----- 1.024 0.075 0.606 RESID 60 (A): -1.461 0.320 ----- -0.645 0.645 0.150 RESID 61 (L): 3.868 -0.035 ----- 1.087 0.131 -0.618 RESID 62 (D): -1.798 -0.166 ----- 0.782 -0.838 -0.102 RESID 63 (S): -1.877 0.029 ----- 0.781 0.218 0.487 RESID 64 (F): 2.534 0.268 ----- -1.701 -1.206 0.049 RESID 65 (R): 9.518 -0.265 ----- 2.070 0.510 2.934 RESID 66 (G): -3.510 ----- ----- 1.706 ----- -0.622 RESID 67 (D): 0.833 -0.020 ----- 0.387 -0.402 -0.154 RESID 68 (S): -1.413 -0.005 ----- -0.773 2.412 0.293 RESID 69 (A): -1.614 0.289 ----- -0.099 -0.799 1.070 RESID 70 (F): 4.904 -0.091 ----- 0.722 -0.666 0.894 RESID 71 (Y): -0.551 -0.465 ----- 1.196 -0.763 0.996 RESID 72 (T): -2.409 1.542 ----- -3.039 0.255 -1.078 RESID 73 (W): 0.643 -0.546 ----- 2.030 -0.511 -0.517 RESID 74 (L): -2.901 -0.388 ----- 0.215 0.116 0.351 RESID 75 (Y): 0.954 -0.818 ----- -1.087 -0.013 0.551 RESID 76 (R): -2.000 -0.421 ----- -2.237 -1.772 -0.567 RESID 77 (I): -1.754 -0.735 ----- 1.251 -0.517 0.132 RESID 78 (A): 2.219 -0.456 ----- 1.022 -0.271 0.764 RESID 79 (V): -0.713 -0.610 ----- 1.943 -0.327 0.358 RESID 80 (N): 0.403 -0.118 ----- 0.420 -1.209 0.483 RESID 81 (T): 1.564 -0.287 ----- 1.005 -0.487 0.285 RESID 82 (A): 1.404 -0.213 ----- 0.692 -0.213 0.291 RESID 83 (K): -0.686 -0.172 ----- 1.000 0.026 0.328 RESID 84 (N): -0.800 -0.029 ----- 0.021 0.237 0.268 RESID 85 (Y): 1.948 -0.155 ----- 0.138 -0.352 0.368 RESID 86 (L): 1.659 -0.034 ----- 0.696 -0.267 0.478 RESID 87 (V): 6.030 -0.230 ----- 1.110 0.537 0.400 RESID 88 (A): 0.924 -0.069 ----- -0.425 -0.081 0.438 RESID 89 (Q): 0.819 -0.345 ----- 0.556 -0.270 0.346 RESID 90 (G): -0.833 ----- ----- -0.194 ----- 0.267 RESID 91 (R): 1.482 -0.123 ----- -0.132 0.984 0.322 RESID 92 (R): 0.449 0.061 ----- -1.671 0.491 0.355 RESID 93 (L): 9.344 -0.510 ----- 0.482 0.479 0.621 RESID 94 (E): 0.717 -0.108 ----- 0.199 -0.917 0.386 RESID 95 (L): 0.257 -0.051 ----- -1.373 -0.533 0.268 DATA CS_STAT_INFO N RMS: 2.378 ppm Count: 90 Average Difference: -0.050 +/- 2.391 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: 0.132 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 92 Average Difference: -0.534 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 88 Average Difference: 0.198 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 90 Average Difference: -0.260 +/- 0.508 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 117.888 3.960 RESID 4 (Q): HA 4.307 4.307 4.572 -0.265 RESID 4 (Q): CA 55.724 55.724 54.808 0.916 RESID 4 (Q): CB 29.297 29.297 30.606 -1.309 RESID 4 (Q): H 8.500 8.500 7.641 0.859 RESID 5 (L): N 124.347 124.347 127.901 -3.554 RESID 5 (L): HA 4.548 4.548 4.508 0.040 RESID 5 (L): CA 53.785 53.785 54.365 -0.580 RESID 5 (L): CB 41.886 41.886 40.632 1.254 RESID 5 (L): H 8.565 8.565 8.763 -0.198 RESID 6 (T): N 114.442 114.442 112.454 1.988 RESID 6 (T): HA 4.353 4.353 4.368 -0.015 RESID 6 (T): CA 61.195 61.195 60.683 0.512 RESID 6 (T): CB 70.541 70.541 71.119 -0.578 RESID 6 (T): H 7.950 7.950 7.524 0.426 RESID 7 (D): N 120.959 120.959 118.452 2.507 RESID 7 (D): HA 4.197 4.197 4.297 -0.100 RESID 7 (D): CA 57.820 57.820 56.703 1.117 RESID 7 (D): CB 39.621 39.621 40.169 -0.548 RESID 7 (D): H 9.008 9.008 9.032 -0.024 RESID 8 (Q): N 116.649 116.649 118.973 -2.324 RESID 8 (Q): HA 4.012 4.012 4.191 -0.179 RESID 8 (Q): CA 59.746 59.746 58.551 1.195 RESID 8 (Q): CB 28.188 28.188 29.244 -1.056 RESID 8 (Q): H 8.561 8.561 7.577 0.984 RESID 9 (V): N 120.579 120.579 117.219 3.360 RESID 9 (V): HA 3.760 3.760 4.047 -0.287 RESID 9 (V): CA 66.108 66.108 64.729 1.379 RESID 9 (V): CB 31.558 31.558 31.379 0.179 RESID 9 (V): H 7.450 7.450 7.502 -0.052 RESID 10 (L): N 119.806 119.806 121.712 -1.906 RESID 10 (L): HA 3.917 3.917 4.229 -0.312 RESID 10 (L): CA 58.415 58.415 57.676 0.739 RESID 10 (L): CB 41.299 41.299 41.854 -0.555 RESID 10 (L): H 7.865 7.865 7.808 0.057 RESID 11 (V): N 119.041 119.041 118.846 0.195 RESID 11 (V): HA 3.280 3.280 3.601 -0.321 RESID 11 (V): CA 67.631 67.631 66.383 1.248 RESID 11 (V): CB 31.723 31.723 30.923 0.800 RESID 11 (V): H 8.734 8.734 7.628 1.107 RESID 12 (E): N 119.018 119.018 118.767 0.251 RESID 12 (E): HA 4.110 4.110 4.336 -0.226 RESID 12 (E): CA 59.514 59.514 58.667 0.847 RESID 12 (E): CB 28.603 28.603 29.160 -0.557 RESID 12 (E): H 7.802 7.802 7.562 0.240 RESID 13 (R): N 117.242 117.242 119.191 -1.949 RESID 13 (R): HA 4.011 4.011 4.172 -0.161 RESID 13 (R): CA 60.016 60.016 58.921 1.095 RESID 13 (R): CB 27.737 27.737 30.189 -2.451 RESID 13 (R): H 8.107 8.107 7.666 0.441 RESID 14 (V): N 121.430 121.430 119.427 2.003 RESID 14 (V): HA 3.767 3.767 4.138 -0.371 RESID 14 (V): CA 66.462 66.462 65.966 0.496 RESID 14 (V): CB 31.616 31.616 32.192 -0.576 RESID 14 (V): H 8.435 8.435 7.587 0.848 RESID 15 (Q): N 120.667 120.667 117.507 3.160 RESID 15 (Q): HA 4.088 4.088 4.120 -0.032 RESID 15 (Q): CA 58.628 58.628 57.818 0.810 RESID 15 (Q): CB 27.995 27.995 28.281 -0.286 RESID 15 (Q): H 8.670 8.670 7.741 0.929 RESID 16 (K): N 116.797 116.797 119.073 -2.276 RESID 16 (K): HA 4.374 4.374 4.262 0.112 RESID 16 (K): CA 56.278 56.278 56.582 -0.304 RESID 16 (K): CB 32.299 32.299 32.622 -0.323 RESID 16 (K): H 7.700 7.700 7.562 0.138 RESID 17 (G): N 107.001 107.001 107.647 -0.646 RESID 17 (G): CA 45.608 45.608 44.686 0.922 RESID 17 (G): H 7.927 7.927 7.764 0.163 RESID 18 (D): N 121.666 121.666 121.883 -0.217 RESID 18 (D): HA 4.769 4.769 4.789 -0.020 RESID 18 (D): CA 52.999 52.999 53.652 -0.653 RESID 18 (D): CB 40.814 40.814 41.409 -0.595 RESID 18 (D): H 8.255 8.255 7.688 0.567 RESID 19 (Q): N 124.874 124.874 126.801 -1.927 RESID 19 (Q): HA 4.150 4.150 4.374 -0.224 RESID 19 (Q): CA 58.922 58.922 58.064 0.858 RESID 19 (Q): CB 28.759 28.759 29.064 -0.305 RESID 19 (Q): H 8.392 8.392 8.776 -0.384 RESID 20 (K): N 119.006 119.006 119.034 -0.028 RESID 20 (K): HA 4.118 4.118 4.175 -0.057 RESID 20 (K): CA 58.642 58.642 58.197 0.445 RESID 20 (K): CB 31.678 31.678 32.148 -0.469 RESID 20 (K): H 8.348 8.348 8.083 0.265 RESID 21 (A): N 121.687 121.687 121.989 -0.302 RESID 21 (A): HA 4.010 4.010 4.153 -0.143 RESID 21 (A): CA 54.485 54.485 54.864 -0.379 RESID 21 (A): CB 18.634 18.634 18.268 0.366 RESID 21 (A): H 7.500 7.500 8.371 -0.871 RESID 22 (F): N 117.219 117.219 118.450 -1.231 RESID 22 (F): HA 3.994 3.994 4.281 -0.287 RESID 22 (F): CA 61.907 61.907 60.490 1.417 RESID 22 (F): CB 38.571 38.571 39.656 -1.085 RESID 22 (F): H 7.810 7.810 7.512 0.298 RESID 23 (N): N 115.600 115.600 118.995 -3.395 RESID 23 (N): HA 4.163 4.163 4.309 -0.146 RESID 23 (N): CA 56.264 56.264 56.450 -0.187 RESID 23 (N): CB 38.131 38.131 38.443 -0.312 RESID 23 (N): H 7.711 7.711 7.716 -0.005 RESID 24 (L): N 117.605 117.605 119.319 -1.714 RESID 24 (L): HA 3.999 3.999 4.145 -0.146 RESID 24 (L): CA 57.811 57.811 57.127 0.685 RESID 24 (L): CB 41.367 41.367 41.014 0.353 RESID 24 (L): H 7.344 7.344 7.566 -0.222 RESID 25 (L): N 120.426 120.426 120.722 -0.296 RESID 25 (L): HA 3.938 3.938 4.075 -0.137 RESID 25 (L): CA 57.863 57.863 57.381 0.482 RESID 25 (L): CB 41.479 41.479 41.750 -0.271 RESID 25 (L): H 7.036 7.036 7.231 -0.195 RESID 26 (V): N 119.676 119.676 119.290 0.386 RESID 26 (V): HA 2.857 2.857 2.701 0.156 RESID 26 (V): CA 65.821 65.821 66.479 -0.658 RESID 26 (V): CB 30.816 30.816 31.190 -0.374 RESID 26 (V): H 7.369 7.369 7.593 -0.224 RESID 27 (V): N 117.098 117.098 117.180 -0.082 RESID 27 (V): HA 3.542 3.542 3.657 -0.115 RESID 27 (V): CA 65.837 65.837 65.769 0.068 RESID 27 (V): CB 31.728 31.728 31.229 0.499 RESID 27 (V): H 7.816 7.816 7.556 0.260 RESID 28 (R): N 118.592 118.592 119.567 -0.975 RESID 28 (R): HA 3.838 3.838 4.019 -0.181 RESID 28 (R): CA 59.356 59.356 58.621 0.735 RESID 28 (R): CB 31.069 31.069 30.144 0.925 RESID 28 (R): H 7.491 7.491 7.415 0.076 RESID 29 (Y): N 112.635 112.635 115.987 -3.352 RESID 29 (Y): HA 4.945 4.945 4.806 0.139 RESID 29 (Y): CA 60.438 60.438 57.971 2.467 RESID 29 (Y): CB 40.619 40.619 40.332 0.287 RESID 29 (Y): H 7.675 7.675 7.506 0.169 RESID 30 (Q): N 123.043 123.043 121.275 1.768 RESID 30 (Q): HA 4.119 4.119 4.380 -0.261 RESID 30 (Q): CA 61.409 61.409 59.660 1.749 RESID 30 (Q): CB 26.933 26.933 28.221 -1.288 RESID 30 (Q): H 9.056 9.056 8.406 0.650 RESID 31 (H): N 118.704 118.704 115.640 3.064 RESID 31 (H): HA 4.435 4.435 4.659 -0.224 RESID 31 (H): CA 59.580 59.580 57.436 2.144 RESID 31 (H): CB 29.396 29.396 29.421 -0.025 RESID 31 (H): H 8.616 8.616 8.837 -0.221 RESID 32 (K): N 122.594 122.594 120.558 2.036 RESID 32 (K): HA 4.029 4.029 4.082 -0.053 RESID 32 (K): CA 59.869 59.869 58.140 1.729 RESID 32 (K): CB 32.580 32.580 32.511 0.069 RESID 32 (K): H 7.848 7.848 7.047 0.801 RESID 33 (V): N 119.621 119.621 119.571 0.050 RESID 33 (V): HA 3.480 3.480 3.946 -0.466 RESID 33 (V): CA 66.671 66.671 64.318 2.353 RESID 33 (V): CB 31.142 31.142 31.919 -0.777 RESID 33 (V): H 8.653 8.653 8.683 -0.030 RESID 34 (A): N 122.622 122.622 121.811 0.811 RESID 34 (A): HA 3.736 3.736 4.070 -0.334 RESID 34 (A): CA 55.762 55.762 54.848 0.914 RESID 34 (A): CB 17.681 17.681 18.300 -0.619 RESID 34 (A): H 8.498 8.498 7.777 0.721 RESID 35 (S): N 113.674 113.674 114.311 -0.637 RESID 35 (S): HA 4.040 4.040 4.246 -0.206 RESID 35 (S): CA 61.765 61.765 60.557 1.208 RESID 35 (S): CB 62.766 62.766 63.262 -0.496 RESID 35 (S): H 7.897 7.897 7.684 0.213 RESID 36 (L): N 123.203 123.203 122.684 0.519 RESID 36 (L): HA 3.992 3.992 4.213 -0.221 RESID 36 (L): CA 57.863 57.863 57.501 0.362 RESID 36 (L): CB 42.718 42.718 41.940 0.778 RESID 36 (L): H 7.494 7.494 7.262 0.232 RESID 37 (V): N 114.122 114.122 114.657 -0.535 RESID 37 (V): HA 3.627 3.627 3.995 -0.368 RESID 37 (V): CA 65.879 65.879 65.318 0.561 RESID 37 (V): CB 31.214 31.214 31.020 0.194 RESID 37 (V): H 8.530 8.530 8.211 0.319 RESID 38 (S): N 116.259 116.259 115.813 0.446 RESID 38 (S): HA 4.276 4.276 4.298 -0.022 RESID 38 (S): CA 60.898 60.898 60.022 0.876 RESID 38 (S): CB 63.143 63.143 62.883 0.260 RESID 38 (S): H 8.136 8.136 7.677 0.459 RESID 39 (R): N 119.029 119.029 118.348 0.681 RESID 39 (R): HA 3.995 3.995 3.942 0.053 RESID 39 (R): CA 57.640 57.640 57.555 0.085 RESID 39 (R): CB 29.719 29.719 30.115 -0.396 RESID 39 (R): H 7.310 7.310 7.246 0.064 RESID 40 (Y): N 114.123 114.123 115.239 -1.116 RESID 40 (Y): HA 4.472 4.472 4.710 -0.238 RESID 40 (Y): CA 59.298 59.298 57.944 1.354 RESID 40 (Y): CB 42.809 42.809 41.078 1.731 RESID 40 (Y): H 7.786 7.786 7.732 0.054 RESID 41 (V): N 112.721 112.721 113.846 -1.125 RESID 41 (V): HA 4.853 4.853 4.748 0.105 RESID 41 (V): CA 57.942 57.942 58.328 -0.386 RESID 41 (V): CB 33.171 33.171 33.969 -0.798 RESID 41 (V): H 7.388 7.388 7.669 -0.281 RESID 42 (P): HA 4.415 4.415 4.578 -0.163 RESID 42 (P): CA 62.645 62.645 63.195 -0.550 RESID 42 (P): CB 32.603 32.603 32.384 0.219 RESID 43 (S): N 116.784 116.784 116.989 -0.205 RESID 43 (S): HA 4.009 4.009 4.194 -0.185 RESID 43 (S): CA 62.098 62.098 60.200 1.898 RESID 43 (S): CB 62.862 62.862 62.798 0.064 RESID 43 (S): H 8.602 8.602 8.496 0.106 RESID 44 (G): N 107.756 107.756 109.033 -1.277 RESID 44 (G): CA 46.503 46.503 45.575 0.927 RESID 44 (G): H 8.812 8.812 8.236 0.576 RESID 45 (D): N 117.822 117.822 120.059 -2.237 RESID 45 (D): HA 4.875 4.875 4.830 0.045 RESID 45 (D): CA 54.770 54.770 54.182 0.588 RESID 45 (D): CB 42.593 42.593 42.337 0.256 RESID 45 (D): H 7.764 7.764 7.979 -0.215 RESID 46 (V): N 119.385 119.385 121.906 -2.521 RESID 46 (V): HA 3.233 3.233 3.787 -0.554 RESID 46 (V): CA 68.546 68.546 68.097 0.449 RESID 46 (V): CB 29.851 29.851 29.023 0.828 RESID 46 (V): H 7.148 7.148 7.533 -0.385 RESID 47 (P): HA 4.113 4.113 4.297 -0.184 RESID 47 (P): CA 66.527 66.527 65.882 0.645 RESID 47 (P): CB 28.496 28.496 31.225 -2.729 RESID 48 (D): N 116.654 116.654 118.342 -1.688 RESID 48 (D): HA 4.384 4.384 4.527 -0.143 RESID 48 (D): CA 57.268 57.268 56.644 0.624 RESID 48 (D): CB 40.657 40.657 40.861 -0.204 RESID 48 (D): H 7.473 7.473 7.626 -0.153 RESID 49 (V): N 121.848 121.848 119.968 1.880 RESID 49 (V): HA 3.364 3.364 3.687 -0.323 RESID 49 (V): CA 66.354 66.354 65.695 0.659 RESID 49 (V): CB 30.961 30.961 31.760 -0.799 RESID 49 (V): H 7.600 7.600 7.613 -0.013 RESID 50 (V): N 119.961 119.961 120.333 -0.372 RESID 50 (V): HA 3.176 3.176 3.551 -0.375 RESID 50 (V): CA 67.270 67.270 66.665 0.605 RESID 50 (V): CB 31.662 31.662 31.612 0.050 RESID 50 (V): H 8.567 8.567 8.500 0.067 RESID 51 (Q): N 116.203 116.203 118.596 -2.393 RESID 51 (Q): HA 4.204 4.204 4.252 -0.048 RESID 51 (Q): CA 59.334 59.334 58.626 0.708 RESID 51 (Q): CB 28.717 28.717 28.482 0.235 RESID 51 (Q): H 7.802 7.802 7.729 0.073 RESID 52 (E): N 119.616 119.616 119.877 -0.261 RESID 52 (E): HA 4.085 4.085 4.203 -0.118 RESID 52 (E): CA 59.267 59.267 58.457 0.810 RESID 52 (E): CB 29.178 29.178 29.559 -0.381 RESID 52 (E): H 7.880 7.880 7.696 0.184 RESID 53 (A): N 120.964 120.964 122.033 -1.069 RESID 53 (A): HA 3.713 3.713 4.128 -0.415 RESID 53 (A): CA 55.176 55.176 54.366 0.810 RESID 53 (A): CB 16.573 16.573 18.315 -1.742 RESID 53 (A): H 8.381 8.381 7.439 0.942 RESID 54 (F): N 113.370 113.370 117.666 -4.296 RESID 54 (F): HA 4.329 4.329 4.564 -0.235 RESID 54 (F): CA 63.496 63.496 61.198 2.298 RESID 54 (F): CB 39.097 39.097 39.223 -0.126 RESID 54 (F): H 7.942 7.942 7.840 0.102 RESID 55 (I): N 121.983 121.983 120.123 1.860 RESID 55 (I): HA 3.946 3.946 3.929 0.017 RESID 55 (I): CA 64.969 64.969 63.574 1.395 RESID 55 (I): CB 37.589 37.589 37.685 -0.096 RESID 55 (I): H 8.373 8.373 7.845 0.528 RESID 56 (K): N 120.661 120.661 120.729 -0.068 RESID 56 (K): HA 3.860 3.860 4.144 -0.284 RESID 56 (K): CA 59.835 59.835 58.457 1.378 RESID 56 (K): CB 31.904 31.904 31.959 -0.055 RESID 56 (K): H 8.318 8.318 7.843 0.474 RESID 57 (A): N 119.884 119.884 122.016 -2.132 RESID 57 (A): HA 3.784 3.784 4.223 -0.439 RESID 57 (A): CA 54.552 54.552 54.685 -0.133 RESID 57 (A): CB 18.251 18.251 18.489 -0.239 RESID 57 (A): H 7.937 7.937 7.522 0.415 RESID 58 (Y): N 116.541 116.541 119.799 -3.258 RESID 58 (Y): HA 3.549 3.549 3.741 -0.192 RESID 58 (Y): CA 61.528 61.528 61.322 0.206 RESID 58 (Y): CB 37.885 37.885 38.425 -0.540 RESID 58 (Y): H 8.404 8.404 8.193 0.211 RESID 59 (R): N 116.321 116.321 115.720 0.601 RESID 59 (R): HA 3.791 3.791 4.149 -0.358 RESID 59 (R): CA 58.500 58.500 57.024 1.476 RESID 59 (R): CB 30.268 30.268 30.450 -0.182 RESID 59 (R): H 8.404 8.404 7.719 0.685 RESID 60 (A): N 118.867 118.867 120.383 -1.516 RESID 60 (A): HA 4.879 4.879 4.626 0.253 RESID 60 (A): CA 51.372 51.372 52.244 -0.872 RESID 60 (A): CB 20.539 20.539 20.030 0.509 RESID 60 (A): H 7.630 7.630 7.296 0.334 RESID 61 (L): N 124.902 124.902 121.103 3.799 RESID 61 (L): HA 4.094 4.094 4.106 -0.012 RESID 61 (L): CA 58.442 58.442 57.483 0.959 RESID 61 (L): CB 42.290 42.290 42.130 0.160 RESID 61 (L): H 7.598 7.598 8.189 -0.591 RESID 62 (D): N 117.094 117.094 117.671 -0.577 RESID 62 (D): HA 4.345 4.345 4.500 -0.155 RESID 62 (D): CA 56.690 56.690 55.617 1.073 RESID 62 (D): CB 39.812 39.812 40.637 -0.825 RESID 62 (D): H 8.686 8.686 8.843 -0.157 RESID 63 (S): N 112.854 112.854 113.889 -1.035 RESID 63 (S): HA 4.554 4.554 4.601 -0.047 RESID 63 (S): CA 58.052 58.052 58.173 -0.121 RESID 63 (S): CB 64.719 64.719 63.856 0.863 RESID 63 (S): H 7.969 7.969 7.556 0.413 RESID 64 (F): N 125.623 125.623 122.819 2.804 RESID 64 (F): HA 4.238 4.238 3.998 0.240 RESID 64 (F): CA 56.826 56.826 58.525 -1.699 RESID 64 (F): CB 38.210 38.210 39.619 -1.409 RESID 64 (F): H 7.383 7.383 7.466 -0.083 RESID 65 (R): N 133.273 133.273 125.713 7.560 RESID 65 (R): HA 3.861 3.861 4.202 -0.341 RESID 65 (R): CA 57.826 57.826 55.830 1.996 RESID 65 (R): CB 31.054 31.054 30.390 0.664 RESID 65 (R): H 10.968 10.968 7.915 3.053 RESID 66 (G): N 103.283 103.283 106.787 -3.504 RESID 66 (G): CA 46.309 46.309 44.648 1.661 RESID 66 (G): H 5.673 5.673 6.258 -0.585 RESID 67 (D): N 120.001 120.001 119.182 0.819 RESID 67 (D): HA 4.551 4.551 4.573 -0.022 RESID 67 (D): CA 55.488 55.488 55.071 0.417 RESID 67 (D): CB 40.655 40.655 41.041 -0.386 RESID 67 (D): H 7.960 7.960 8.083 -0.123 RESID 68 (S): N 110.787 110.787 112.139 -1.352 RESID 68 (S): HA 4.633 4.633 4.635 -0.002 RESID 68 (S): CA 56.762 56.762 57.539 -0.777 RESID 68 (S): CB 67.439 67.439 64.998 2.441 RESID 68 (S): H 7.692 7.692 7.385 0.307 RESID 69 (A): N 122.464 122.464 123.967 -1.503 RESID 69 (A): HA 4.692 4.692 4.416 0.276 RESID 69 (A): CA 52.674 52.674 52.738 -0.064 RESID 69 (A): CB 18.751 18.751 19.568 -0.817 RESID 69 (A): H 9.726 9.726 8.654 1.072 RESID 70 (F): N 127.188 127.188 122.188 5.000 RESID 70 (F): HA 4.085 4.085 4.151 -0.066 RESID 70 (F): CA 62.108 62.108 61.340 0.768 RESID 70 (F): CB 39.054 39.054 39.715 -0.661 RESID 70 (F): H 9.774 9.774 8.910 0.864 RESID 71 (Y): N 117.533 117.533 118.191 -0.658 RESID 71 (Y): HA 3.449 3.449 3.895 -0.446 RESID 71 (Y): CA 61.684 61.684 60.821 0.863 RESID 71 (Y): CB 37.072 37.072 37.751 -0.679 RESID 71 (Y): H 9.720 9.720 8.787 0.933 RESID 72 (T): N 114.574 114.574 116.866 -2.292 RESID 72 (T): HA 5.436 5.436 3.924 1.512 RESID 72 (T): CA 63.426 63.426 67.408 -3.982 RESID 72 (T): CB 68.762 68.762 68.347 0.415 RESID 72 (T): H 6.675 6.675 7.784 -1.109 RESID 73 (W): N 123.561 123.561 122.508 1.053 RESID 73 (W): HA 3.956 3.956 4.550 -0.594 RESID 73 (W): CA 62.112 62.112 60.096 2.016 RESID 73 (W): CB 28.971 28.971 29.580 -0.609 RESID 73 (W): H 6.924 6.924 7.410 -0.486 RESID 74 (L): N 118.760 118.760 121.366 -2.606 RESID 74 (L): HA 2.960 2.960 3.346 -0.386 RESID 74 (L): CA 57.105 57.105 56.881 0.224 RESID 74 (L): CB 41.503 41.503 41.396 0.107 RESID 74 (L): H 7.903 7.903 7.728 0.175 RESID 75 (Y): N 119.616 119.616 118.780 0.836 RESID 75 (Y): HA 2.928 2.928 3.722 -0.794 RESID 75 (Y): CA 60.187 60.187 61.427 -1.240 RESID 75 (Y): CB 37.987 37.987 37.973 0.014 RESID 75 (Y): H 8.717 8.717 8.146 0.571 RESID 76 (R): N 116.789 116.789 118.853 -2.064 RESID 76 (R): HA 3.634 3.634 4.022 -0.388 RESID 76 (R): CA 56.003 56.003 58.479 -2.476 RESID 76 (R): CB 27.476 27.476 29.371 -1.895 RESID 76 (R): H 6.809 6.809 7.457 -0.648 RESID 77 (I): N 117.721 117.721 119.376 -1.655 RESID 77 (I): HA 2.853 2.853 3.560 -0.707 RESID 77 (I): CA 65.599 65.599 64.458 1.141 RESID 77 (I): CB 36.937 36.937 37.411 -0.474 RESID 77 (I): H 7.316 7.316 7.153 0.163 RESID 78 (A): N 125.528 125.528 122.985 2.543 RESID 78 (A): HA 3.369 3.369 3.847 -0.478 RESID 78 (A): CA 55.876 55.876 54.923 0.952 RESID 78 (A): CB 17.833 17.833 18.105 -0.272 RESID 78 (A): H 8.788 8.788 8.035 0.753 RESID 79 (V): N 117.392 117.392 117.717 -0.325 RESID 79 (V): HA 2.819 2.819 3.510 -0.691 RESID 79 (V): CA 67.174 67.174 64.794 2.380 RESID 79 (V): CB 31.642 31.642 31.416 0.226 RESID 79 (V): H 8.046 8.046 7.649 0.397 RESID 80 (N): N 117.152 117.152 117.504 -0.352 RESID 80 (N): HA 4.368 4.368 4.528 -0.160 RESID 80 (N): CA 55.630 55.630 55.176 0.454 RESID 80 (N): CB 36.752 36.752 38.144 -1.392 RESID 80 (N): H 8.146 8.146 7.681 0.465 RESID 81 (T): N 119.140 119.140 117.939 1.201 RESID 81 (T): HA 3.795 3.795 4.054 -0.259 RESID 81 (T): CA 67.441 67.441 66.684 0.757 RESID 81 (T): CB 68.102 68.102 68.570 -0.468 RESID 81 (T): H 8.320 8.320 8.149 0.171 RESID 82 (A): N 124.957 124.957 122.849 2.108 RESID 82 (A): HA 3.789 3.789 4.077 -0.288 RESID 82 (A): CA 55.415 55.415 54.656 0.759 RESID 82 (A): CB 18.020 18.020 18.375 -0.355 RESID 82 (A): H 8.037 8.037 7.721 0.316 RESID 83 (K): N 116.190 116.190 117.469 -1.279 RESID 83 (K): HA 3.815 3.815 4.038 -0.223 RESID 83 (K): CA 60.160 60.160 58.820 1.340 RESID 83 (K): CB 32.312 32.312 32.490 -0.178 RESID 83 (K): H 8.314 8.314 7.708 0.606 RESID 84 (N): N 117.083 117.083 117.606 -0.523 RESID 84 (N): HA 4.486 4.486 4.498 -0.012 RESID 84 (N): CA 55.213 55.213 55.136 0.077 RESID 84 (N): CB 38.461 38.461 38.250 0.211 RESID 84 (N): H 8.004 8.004 7.922 0.082 RESID 85 (Y): N 122.935 122.935 121.136 1.799 RESID 85 (Y): HA 4.147 4.147 4.288 -0.141 RESID 85 (Y): CA 61.408 61.408 61.300 0.108 RESID 85 (Y): CB 38.428 38.428 38.765 -0.337 RESID 85 (Y): H 7.935 7.935 7.551 0.384 RESID 86 (L): N 119.119 119.119 117.400 1.719 RESID 86 (L): HA 3.998 3.998 4.043 -0.045 RESID 86 (L): CA 57.647 57.647 57.024 0.623 RESID 86 (L): CB 41.906 41.906 42.015 -0.109 RESID 86 (L): H 7.810 7.810 7.385 0.425 RESID 87 (V): N 118.991 118.991 113.943 5.048 RESID 87 (V): HA 3.806 3.806 4.047 -0.241 RESID 87 (V): CA 64.989 64.989 63.761 1.228 RESID 87 (V): CB 32.126 32.126 30.873 1.253 RESID 87 (V): H 7.701 7.701 7.213 0.488 RESID 88 (A): N 123.643 123.643 122.616 1.027 RESID 88 (A): HA 4.088 4.088 4.205 -0.117 RESID 88 (A): CA 54.188 54.188 54.778 -0.590 RESID 88 (A): CB 18.460 18.460 18.482 -0.022 RESID 88 (A): H 7.978 7.978 7.527 0.451 RESID 89 (Q): N 116.659 116.659 115.948 0.711 RESID 89 (Q): HA 4.024 4.024 4.424 -0.400 RESID 89 (Q): CA 56.818 56.818 56.158 0.660 RESID 89 (Q): CB 28.776 28.776 29.092 -0.316 RESID 89 (Q): H 7.974 7.974 7.754 0.220 RESID 90 (G): N 107.464 107.464 108.356 -0.892 RESID 90 (G): CA 45.782 45.782 45.954 -0.172 RESID 90 (G): H 7.967 7.967 7.642 0.325 RESID 91 (R): N 119.736 119.736 116.940 2.796 RESID 91 (R): HA 4.299 4.299 4.516 -0.217 RESID 91 (R): CA 56.216 56.216 54.667 1.549 RESID 91 (R): CB 30.805 30.805 29.742 1.063 RESID 91 (R): H 7.824 7.824 7.507 0.317 RESID 92 (R): N 120.592 120.592 118.963 1.629 RESID 92 (R): HA 4.270 4.270 4.268 0.002 RESID 92 (R): CA 56.451 56.451 58.091 -1.640 RESID 92 (R): CB 30.658 30.658 30.701 -0.043 RESID 92 (R): H 8.038 8.038 7.567 0.471 RESID 93 (L): N 122.274 122.274 118.535 3.739 RESID 93 (L): HA 4.258 4.258 4.640 -0.382 RESID 93 (L): CA 55.463 55.463 53.737 1.726 RESID 93 (L): CB 42.203 42.203 41.841 0.362 RESID 93 (L): H 8.147 8.147 7.445 0.702 RESID 94 (E): N 120.794 120.794 121.506 -0.712 RESID 94 (E): HA 4.249 4.249 4.104 0.145 RESID 94 (E): CA 56.557 56.557 58.274 -1.717 RESID 94 (E): CB 30.103 30.103 29.694 0.409 RESID 94 (E): H 8.241 8.241 8.485 -0.244 RESID 95 (L): N 122.290 122.290 119.394 2.896 RESID 95 (L): HA 4.312 4.312 4.305 0.007 RESID 95 (L): CA 55.080 55.080 55.356 -0.276 RESID 95 (L): CB 42.130 42.130 41.554 0.576 RESID 95 (L): H 8.068 8.068 8.044 0.024 N HA C CA CB H RESID 5 (L): -3.554 0.040 ----- -0.580 1.254 -0.198 RESID 6 (T): 1.988 -0.015 ----- 0.512 -0.578 0.426 RESID 7 (D): 2.507 -0.100 ----- 1.117 -0.548 -0.024 RESID 8 (Q): -2.324 -0.179 ----- 1.195 -1.056 0.984 RESID 9 (V): 3.360 -0.287 ----- 1.379 0.179 -0.052 RESID 10 (L): -1.906 -0.312 ----- 0.739 -0.555 0.057 RESID 11 (V): 0.195 -0.321 ----- 1.248 0.800 1.107 RESID 12 (E): 0.251 -0.226 ----- 0.847 -0.557 0.240 RESID 13 (R): -1.949 -0.161 ----- 1.095 -2.451 0.441 RESID 14 (V): 2.003 -0.371 ----- 0.496 -0.576 0.848 RESID 15 (Q): 3.160 -0.032 ----- 0.810 -0.286 0.929 RESID 16 (K): -2.276 0.112 ----- -0.304 -0.323 0.138 RESID 17 (G): -0.646 ----- ----- 0.922 ----- 0.163 RESID 18 (D): -0.217 -0.020 ----- -0.653 -0.595 0.567 RESID 19 (Q): -1.927 -0.224 ----- 0.858 -0.305 -0.384 RESID 20 (K): -0.028 -0.057 ----- 0.445 -0.469 0.265 RESID 21 (A): -0.302 -0.143 ----- -0.379 0.366 -0.871 RESID 22 (F): -1.231 -0.287 ----- 1.417 -1.085 0.298 RESID 23 (N): -3.395 -0.146 ----- -0.187 -0.312 -0.005 RESID 24 (L): -1.714 -0.146 ----- 0.685 0.353 -0.222 RESID 25 (L): -0.296 -0.137 ----- 0.482 -0.271 -0.195 RESID 26 (V): 0.386 0.156 ----- -0.658 -0.374 -0.224 RESID 27 (V): -0.082 -0.115 ----- 0.068 0.499 0.260 RESID 28 (R): -0.975 -0.181 ----- 0.735 0.925 0.076 RESID 29 (Y): -3.352 0.139 ----- 2.467 0.287 0.169 RESID 30 (Q): 1.768 -0.261 ----- 1.749 -1.288 0.650 RESID 31 (H): 3.064 -0.224 ----- 2.144 -0.025 -0.221 RESID 32 (K): 2.036 -0.053 ----- 1.729 0.069 0.801 RESID 33 (V): 0.050 -0.466 ----- 2.353 -0.777 -0.030 RESID 34 (A): 0.811 -0.334 ----- 0.914 -0.619 0.721 RESID 35 (S): -0.637 -0.206 ----- 1.208 -0.496 0.213 RESID 36 (L): 0.519 -0.221 ----- 0.362 0.778 0.232 RESID 37 (V): -0.535 -0.368 ----- 0.561 0.194 0.319 RESID 38 (S): 0.446 -0.022 ----- 0.876 0.260 0.459 RESID 39 (R): 0.681 0.053 ----- 0.085 -0.396 0.064 RESID 40 (Y): -1.116 -0.238 ----- 1.354 1.731 0.054 RESID 41 (V): -1.125 0.105 ----- -0.386 -0.798 -0.281 RESID 42 (P): ----- -0.163 ----- -0.550 0.219 ----- RESID 43 (S): -0.205 -0.185 ----- 1.898 0.064 0.106 RESID 44 (G): -1.277 ----- ----- 0.927 ----- 0.576 RESID 45 (D): -2.237 0.045 ----- 0.588 0.256 -0.215 RESID 46 (V): -2.521 -0.554 ----- 0.449 0.828 -0.385 RESID 47 (P): ----- -0.184 ----- 0.645 -2.729 ----- RESID 48 (D): -1.688 -0.143 ----- 0.624 -0.204 -0.153 RESID 49 (V): 1.880 -0.323 ----- 0.659 -0.799 -0.013 RESID 50 (V): -0.372 -0.375 ----- 0.605 0.050 0.067 RESID 51 (Q): -2.393 -0.048 ----- 0.708 0.235 0.073 RESID 52 (E): -0.261 -0.118 ----- 0.810 -0.381 0.184 RESID 53 (A): -1.069 -0.415 ----- 0.810 -1.742 0.942 RESID 54 (F): -4.296 -0.235 ----- 2.298 -0.126 0.102 RESID 55 (I): 1.860 0.017 ----- 1.395 -0.096 0.528 RESID 56 (K): -0.068 -0.284 ----- 1.378 -0.055 0.474 RESID 57 (A): -2.132 -0.439 ----- -0.133 -0.239 0.415 RESID 58 (Y): -3.258 -0.192 ----- 0.206 -0.540 0.211 RESID 59 (R): 0.601 -0.358 ----- 1.476 -0.182 0.685 RESID 60 (A): -1.516 0.253 ----- -0.872 0.509 0.334 RESID 61 (L): 3.799 -0.012 ----- 0.959 0.160 -0.591 RESID 62 (D): -0.577 -0.155 ----- 1.073 -0.825 -0.157 RESID 63 (S): -1.035 -0.047 ----- -0.121 0.863 0.413 RESID 64 (F): 2.804 0.240 ----- -1.699 -1.409 -0.083 RESID 65 (R): 7.560 -0.341 ----- 1.996 0.664 3.053 RESID 66 (G): -3.504 ----- ----- 1.661 ----- -0.585 RESID 67 (D): 0.819 -0.022 ----- 0.417 -0.386 -0.123 RESID 68 (S): -1.352 -0.002 ----- -0.777 2.441 0.307 RESID 69 (A): -1.503 0.276 ----- -0.064 -0.817 1.072 RESID 70 (F): 5.000 -0.066 ----- 0.768 -0.661 0.864 RESID 71 (Y): -0.658 -0.446 ----- 0.863 -0.679 0.933 RESID 72 (T): -2.292 1.512 ----- -3.982 0.415 -1.109 RESID 73 (W): 1.053 -0.594 ----- 2.016 -0.609 -0.486 RESID 74 (L): -2.606 -0.386 ----- 0.224 0.107 0.175 RESID 75 (Y): 0.836 -0.794 ----- -1.240 0.014 0.571 RESID 76 (R): -2.064 -0.388 ----- -2.476 -1.895 -0.648 RESID 77 (I): -1.655 -0.707 ----- 1.141 -0.474 0.163 RESID 78 (A): 2.543 -0.478 ----- 0.952 -0.272 0.753 RESID 79 (V): -0.325 -0.691 ----- 2.380 0.226 0.397 RESID 80 (N): -0.352 -0.160 ----- 0.454 -1.392 0.465 RESID 81 (T): 1.201 -0.259 ----- 0.757 -0.468 0.171 RESID 82 (A): 2.108 -0.288 ----- 0.759 -0.355 0.316 RESID 83 (K): -1.279 -0.223 ----- 1.340 -0.178 0.606 RESID 84 (N): -0.523 -0.012 ----- 0.077 0.211 0.082 RESID 85 (Y): 1.799 -0.141 ----- 0.108 -0.337 0.384 RESID 86 (L): 1.719 -0.045 ----- 0.623 -0.109 0.425 RESID 87 (V): 5.048 -0.241 ----- 1.228 1.253 0.488 RESID 88 (A): 1.027 -0.117 ----- -0.590 -0.022 0.451 RESID 89 (Q): 0.711 -0.400 ----- 0.660 -0.316 0.220 RESID 90 (G): -0.892 ----- ----- -0.172 ----- 0.325 RESID 91 (R): 2.796 -0.217 ----- 1.549 1.063 0.317 RESID 92 (R): 1.629 0.002 ----- -1.640 -0.043 0.471 RESID 93 (L): 3.739 -0.382 ----- 1.726 0.362 0.702 RESID 94 (E): -0.712 0.145 ----- -1.717 0.409 -0.244 RESID 95 (L): 2.896 0.007 ----- -0.276 0.576 0.024 DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 90 Average Difference: -0.071 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 96 Average Difference: 0.139 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 92 Average Difference: -0.560 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 88 Average Difference: 0.179 +/- 0.801 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 90 Average Difference: -0.252 +/- 0.524 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 118.562 3.286 RESID 4 (Q): HA 4.307 4.307 4.575 -0.268 RESID 4 (Q): CA 55.724 55.724 55.021 0.703 RESID 4 (Q): CB 29.297 29.297 30.181 -0.884 RESID 4 (Q): H 8.500 8.500 8.311 0.189 RESID 5 (L): N 124.347 124.347 125.026 -0.679 RESID 5 (L): HA 4.548 4.548 4.595 -0.047 RESID 5 (L): CA 53.785 53.785 54.165 -0.380 RESID 5 (L): CB 41.886 41.886 40.132 1.754 RESID 5 (L): H 8.565 8.565 8.805 -0.240 RESID 6 (T): N 114.442 114.442 113.733 0.709 RESID 6 (T): HA 4.353 4.353 4.315 0.038 RESID 6 (T): CA 61.195 61.195 61.556 -0.361 RESID 6 (T): CB 70.541 70.541 70.566 -0.025 RESID 6 (T): H 7.950 7.950 7.729 0.221 RESID 7 (D): N 120.959 120.959 119.170 1.789 RESID 7 (D): HA 4.197 4.197 4.315 -0.118 RESID 7 (D): CA 57.820 57.820 56.964 0.856 RESID 7 (D): CB 39.621 39.621 40.405 -0.784 RESID 7 (D): H 9.008 9.008 9.025 -0.017 RESID 8 (Q): N 116.649 116.649 119.244 -2.595 RESID 8 (Q): HA 4.012 4.012 4.304 -0.292 RESID 8 (Q): CA 59.746 59.746 58.276 1.470 RESID 8 (Q): CB 28.188 28.188 28.601 -0.413 RESID 8 (Q): H 8.561 8.561 7.590 0.971 RESID 9 (V): N 120.579 120.579 120.876 -0.297 RESID 9 (V): HA 3.760 3.760 4.154 -0.394 RESID 9 (V): CA 66.108 66.108 63.788 2.320 RESID 9 (V): CB 31.558 31.558 31.971 -0.413 RESID 9 (V): H 7.450 7.450 7.376 0.074 RESID 10 (L): N 119.806 119.806 120.866 -1.060 RESID 10 (L): HA 3.917 3.917 4.168 -0.251 RESID 10 (L): CA 58.415 58.415 57.835 0.580 RESID 10 (L): CB 41.299 41.299 41.700 -0.401 RESID 10 (L): H 7.865 7.865 8.079 -0.214 RESID 11 (V): N 119.041 119.041 118.821 0.220 RESID 11 (V): HA 3.280 3.280 3.505 -0.225 RESID 11 (V): CA 67.631 67.631 66.571 1.060 RESID 11 (V): CB 31.723 31.723 31.496 0.227 RESID 11 (V): H 8.734 8.734 7.550 1.184 RESID 12 (E): N 119.018 119.018 119.768 -0.750 RESID 12 (E): HA 4.110 4.110 4.037 0.073 RESID 12 (E): CA 59.514 59.514 59.042 0.472 RESID 12 (E): CB 28.603 28.603 29.279 -0.676 RESID 12 (E): H 7.802 7.802 7.590 0.212 RESID 13 (R): N 117.242 117.242 119.802 -2.560 RESID 13 (R): HA 4.011 4.011 4.122 -0.111 RESID 13 (R): CA 60.016 60.016 59.133 0.883 RESID 13 (R): CB 27.737 27.737 30.193 -2.456 RESID 13 (R): H 8.107 8.107 7.798 0.309 RESID 14 (V): N 121.430 121.430 119.359 2.071 RESID 14 (V): HA 3.767 3.767 4.133 -0.366 RESID 14 (V): CA 66.462 66.462 65.668 0.794 RESID 14 (V): CB 31.616 31.616 31.939 -0.323 RESID 14 (V): H 8.435 8.435 7.495 0.940 RESID 15 (Q): N 120.667 120.667 119.392 1.275 RESID 15 (Q): HA 4.088 4.088 4.099 -0.011 RESID 15 (Q): CA 58.628 58.628 58.207 0.421 RESID 15 (Q): CB 27.995 27.995 28.538 -0.543 RESID 15 (Q): H 8.670 8.670 7.685 0.985 RESID 16 (K): N 116.797 116.797 117.451 -0.654 RESID 16 (K): HA 4.374 4.374 4.282 0.092 RESID 16 (K): CA 56.278 56.278 56.145 0.133 RESID 16 (K): CB 32.299 32.299 32.095 0.204 RESID 16 (K): H 7.700 7.700 7.495 0.204 RESID 17 (G): N 107.001 107.001 108.003 -1.002 RESID 17 (G): CA 45.608 45.608 44.944 0.664 RESID 17 (G): H 7.927 7.927 7.799 0.128 RESID 18 (D): N 121.666 121.666 121.822 -0.156 RESID 18 (D): HA 4.769 4.769 4.713 0.056 RESID 18 (D): CA 52.999 52.999 53.826 -0.827 RESID 18 (D): CB 40.814 40.814 41.260 -0.446 RESID 18 (D): H 8.255 8.255 7.602 0.653 RESID 19 (Q): N 124.874 124.874 125.663 -0.789 RESID 19 (Q): HA 4.150 4.150 4.356 -0.206 RESID 19 (Q): CA 58.922 58.922 58.036 0.886 RESID 19 (Q): CB 28.759 28.759 29.029 -0.270 RESID 19 (Q): H 8.392 8.392 8.660 -0.268 RESID 20 (K): N 119.006 119.006 118.950 0.056 RESID 20 (K): HA 4.118 4.118 4.189 -0.071 RESID 20 (K): CA 58.642 58.642 58.078 0.564 RESID 20 (K): CB 31.678 31.678 32.099 -0.421 RESID 20 (K): H 8.348 8.348 8.198 0.150 RESID 21 (A): N 121.687 121.687 121.771 -0.084 RESID 21 (A): HA 4.010 4.010 4.183 -0.173 RESID 21 (A): CA 54.485 54.485 54.708 -0.223 RESID 21 (A): CB 18.634 18.634 18.161 0.473 RESID 21 (A): H 7.500 7.500 8.220 -0.720 RESID 22 (F): N 117.219 117.219 118.774 -1.555 RESID 22 (F): HA 3.994 3.994 4.235 -0.241 RESID 22 (F): CA 61.907 61.907 60.766 1.141 RESID 22 (F): CB 38.571 38.571 39.575 -1.004 RESID 22 (F): H 7.810 7.810 7.780 0.030 RESID 23 (N): N 115.600 115.600 119.027 -3.427 RESID 23 (N): HA 4.163 4.163 4.345 -0.182 RESID 23 (N): CA 56.264 56.264 56.448 -0.184 RESID 23 (N): CB 38.131 38.131 38.455 -0.324 RESID 23 (N): H 7.711 7.711 7.725 -0.014 RESID 24 (L): N 117.605 117.605 119.514 -1.909 RESID 24 (L): HA 3.999 3.999 4.135 -0.136 RESID 24 (L): CA 57.811 57.811 57.230 0.581 RESID 24 (L): CB 41.367 41.367 40.997 0.370 RESID 24 (L): H 7.344 7.344 7.622 -0.278 RESID 25 (L): N 120.426 120.426 120.601 -0.175 RESID 25 (L): HA 3.938 3.938 3.993 -0.055 RESID 25 (L): CA 57.863 57.863 57.079 0.784 RESID 25 (L): CB 41.479 41.479 41.673 -0.194 RESID 25 (L): H 7.036 7.036 7.299 -0.263 RESID 26 (V): N 119.676 119.676 119.323 0.353 RESID 26 (V): HA 2.857 2.857 2.719 0.138 RESID 26 (V): CA 65.821 65.821 66.486 -0.665 RESID 26 (V): CB 30.816 30.816 31.220 -0.404 RESID 26 (V): H 7.369 7.369 7.640 -0.271 RESID 27 (V): N 117.098 117.098 117.219 -0.121 RESID 27 (V): HA 3.542 3.542 3.660 -0.118 RESID 27 (V): CA 65.837 65.837 65.841 -0.004 RESID 27 (V): CB 31.728 31.728 31.265 0.463 RESID 27 (V): H 7.816 7.816 7.759 0.057 RESID 28 (R): N 118.592 118.592 118.851 -0.259 RESID 28 (R): HA 3.838 3.838 4.041 -0.203 RESID 28 (R): CA 59.356 59.356 58.456 0.900 RESID 28 (R): CB 31.069 31.069 30.369 0.700 RESID 28 (R): H 7.491 7.491 7.417 0.074 RESID 29 (Y): N 112.635 112.635 116.530 -3.895 RESID 29 (Y): HA 4.945 4.945 4.818 0.127 RESID 29 (Y): CA 60.438 60.438 58.031 2.407 RESID 29 (Y): CB 40.619 40.619 39.579 1.040 RESID 29 (Y): H 7.675 7.675 7.573 0.102 RESID 30 (Q): N 123.043 123.043 121.294 1.749 RESID 30 (Q): HA 4.119 4.119 4.401 -0.282 RESID 30 (Q): CA 61.409 61.409 59.676 1.733 RESID 30 (Q): CB 26.933 26.933 28.216 -1.283 RESID 30 (Q): H 9.056 9.056 8.418 0.638 RESID 31 (H): N 118.704 118.704 115.550 3.154 RESID 31 (H): HA 4.435 4.435 4.660 -0.225 RESID 31 (H): CA 59.580 59.580 57.443 2.137 RESID 31 (H): CB 29.396 29.396 29.427 -0.031 RESID 31 (H): H 8.616 8.616 8.764 -0.148 RESID 32 (K): N 122.594 122.594 120.064 2.530 RESID 32 (K): HA 4.029 4.029 4.065 -0.036 RESID 32 (K): CA 59.869 59.869 58.248 1.621 RESID 32 (K): CB 32.580 32.580 32.548 0.032 RESID 32 (K): H 7.848 7.848 7.040 0.808 RESID 33 (V): N 119.621 119.621 119.530 0.091 RESID 33 (V): HA 3.480 3.480 3.868 -0.388 RESID 33 (V): CA 66.671 66.671 64.319 2.352 RESID 33 (V): CB 31.142 31.142 31.930 -0.788 RESID 33 (V): H 8.653 8.653 8.592 0.061 RESID 34 (A): N 122.622 122.622 121.391 1.231 RESID 34 (A): HA 3.736 3.736 4.072 -0.336 RESID 34 (A): CA 55.762 55.762 54.956 0.806 RESID 34 (A): CB 17.681 17.681 18.117 -0.436 RESID 34 (A): H 8.498 8.498 7.708 0.790 RESID 35 (S): N 113.674 113.674 113.922 -0.248 RESID 35 (S): HA 4.040 4.040 4.274 -0.234 RESID 35 (S): CA 61.765 61.765 60.230 1.535 RESID 35 (S): CB 62.766 62.766 63.470 -0.704 RESID 35 (S): H 7.897 7.897 7.594 0.303 RESID 36 (L): N 123.203 123.203 122.504 0.699 RESID 36 (L): HA 3.992 3.992 4.224 -0.232 RESID 36 (L): CA 57.863 57.863 57.557 0.306 RESID 36 (L): CB 42.718 42.718 41.961 0.757 RESID 36 (L): H 7.494 7.494 7.264 0.230 RESID 37 (V): N 114.122 114.122 116.207 -2.085 RESID 37 (V): HA 3.627 3.627 4.079 -0.452 RESID 37 (V): CA 65.879 65.879 65.102 0.777 RESID 37 (V): CB 31.214 31.214 30.576 0.638 RESID 37 (V): H 8.530 8.530 8.230 0.300 RESID 38 (S): N 116.259 116.259 114.653 1.606 RESID 38 (S): HA 4.276 4.276 4.332 -0.056 RESID 38 (S): CA 60.898 60.898 60.221 0.676 RESID 38 (S): CB 63.143 63.143 63.089 0.054 RESID 38 (S): H 8.136 8.136 7.665 0.471 RESID 39 (R): N 119.029 119.029 118.933 0.096 RESID 39 (R): HA 3.995 3.995 3.955 0.040 RESID 39 (R): CA 57.640 57.640 57.467 0.173 RESID 39 (R): CB 29.719 29.719 29.945 -0.226 RESID 39 (R): H 7.310 7.310 7.320 -0.010 RESID 40 (Y): N 114.123 114.123 114.657 -0.534 RESID 40 (Y): HA 4.472 4.472 4.608 -0.136 RESID 40 (Y): CA 59.298 59.298 57.833 1.465 RESID 40 (Y): CB 42.809 42.809 40.806 2.003 RESID 40 (Y): H 7.786 7.786 7.664 0.122 RESID 41 (V): N 112.721 112.721 114.089 -1.368 RESID 41 (V): HA 4.853 4.853 4.710 0.143 RESID 41 (V): CA 57.942 57.942 58.273 -0.331 RESID 41 (V): CB 33.171 33.171 33.154 0.017 RESID 41 (V): H 7.388 7.388 7.579 -0.191 RESID 42 (P): HA 4.415 4.415 4.667 -0.252 RESID 42 (P): CA 62.645 62.645 63.183 -0.538 RESID 42 (P): CB 32.603 32.603 32.361 0.242 RESID 43 (S): N 116.784 116.784 116.851 -0.067 RESID 43 (S): HA 4.009 4.009 4.203 -0.194 RESID 43 (S): CA 62.098 62.098 60.211 1.887 RESID 43 (S): CB 62.862 62.862 62.799 0.063 RESID 43 (S): H 8.602 8.602 8.499 0.103 RESID 44 (G): N 107.756 107.756 109.003 -1.247 RESID 44 (G): CA 46.503 46.503 45.576 0.927 RESID 44 (G): H 8.812 8.812 8.246 0.566 RESID 45 (D): N 117.822 117.822 119.999 -2.177 RESID 45 (D): HA 4.875 4.875 4.806 0.069 RESID 45 (D): CA 54.770 54.770 54.109 0.661 RESID 45 (D): CB 42.593 42.593 42.510 0.083 RESID 45 (D): H 7.764 7.764 7.977 -0.213 RESID 46 (V): N 119.385 119.385 121.915 -2.530 RESID 46 (V): HA 3.233 3.233 3.759 -0.526 RESID 46 (V): CA 68.546 68.546 68.416 0.130 RESID 46 (V): CB 29.851 29.851 29.414 0.437 RESID 46 (V): H 7.148 7.148 7.565 -0.417 RESID 47 (P): HA 4.113 4.113 4.269 -0.156 RESID 47 (P): CA 66.527 66.527 65.999 0.528 RESID 47 (P): CB 28.496 28.496 31.336 -2.840 RESID 48 (D): N 116.654 116.654 117.996 -1.342 RESID 48 (D): HA 4.384 4.384 4.474 -0.090 RESID 48 (D): CA 57.268 57.268 56.687 0.581 RESID 48 (D): CB 40.657 40.657 40.814 -0.157 RESID 48 (D): H 7.473 7.473 7.497 -0.024 RESID 49 (V): N 121.848 121.848 119.964 1.884 RESID 49 (V): HA 3.364 3.364 3.680 -0.316 RESID 49 (V): CA 66.354 66.354 65.699 0.655 RESID 49 (V): CB 30.961 30.961 31.782 -0.821 RESID 49 (V): H 7.600 7.600 7.635 -0.035 RESID 50 (V): N 119.961 119.961 120.432 -0.471 RESID 50 (V): HA 3.176 3.176 3.549 -0.373 RESID 50 (V): CA 67.270 67.270 66.726 0.544 RESID 50 (V): CB 31.662 31.662 31.580 0.082 RESID 50 (V): H 8.567 8.567 8.482 0.085 RESID 51 (Q): N 116.203 116.203 118.078 -1.875 RESID 51 (Q): HA 4.204 4.204 4.233 -0.029 RESID 51 (Q): CA 59.334 59.334 58.781 0.553 RESID 51 (Q): CB 28.717 28.717 28.540 0.177 RESID 51 (Q): H 7.802 7.802 7.761 0.041 RESID 52 (E): N 119.616 119.616 120.024 -0.408 RESID 52 (E): HA 4.085 4.085 4.213 -0.128 RESID 52 (E): CA 59.267 59.267 58.092 1.175 RESID 52 (E): CB 29.178 29.178 29.628 -0.450 RESID 52 (E): H 7.880 7.880 7.695 0.185 RESID 53 (A): N 120.964 120.964 122.278 -1.314 RESID 53 (A): HA 3.713 3.713 4.141 -0.428 RESID 53 (A): CA 55.176 55.176 54.316 0.860 RESID 53 (A): CB 16.573 16.573 18.439 -1.866 RESID 53 (A): H 8.381 8.381 7.475 0.906 RESID 54 (F): N 113.370 113.370 117.278 -3.908 RESID 54 (F): HA 4.329 4.329 4.570 -0.241 RESID 54 (F): CA 63.496 63.496 61.153 2.343 RESID 54 (F): CB 39.097 39.097 39.226 -0.129 RESID 54 (F): H 7.942 7.942 7.974 -0.032 RESID 55 (I): N 121.983 121.983 119.607 2.376 RESID 55 (I): HA 3.946 3.946 3.983 -0.037 RESID 55 (I): CA 64.969 64.969 62.665 2.304 RESID 55 (I): CB 37.589 37.589 37.469 0.120 RESID 55 (I): H 8.373 8.373 7.788 0.585 RESID 56 (K): N 120.661 120.661 120.883 -0.222 RESID 56 (K): HA 3.860 3.860 4.160 -0.300 RESID 56 (K): CA 59.835 59.835 58.450 1.385 RESID 56 (K): CB 31.904 31.904 31.964 -0.060 RESID 56 (K): H 8.318 8.318 7.750 0.568 RESID 57 (A): N 119.884 119.884 122.036 -2.152 RESID 57 (A): HA 3.784 3.784 4.211 -0.427 RESID 57 (A): CA 54.552 54.552 54.718 -0.166 RESID 57 (A): CB 18.251 18.251 18.514 -0.263 RESID 57 (A): H 7.937 7.937 7.532 0.405 RESID 58 (Y): N 116.541 116.541 119.740 -3.199 RESID 58 (Y): HA 3.549 3.549 3.779 -0.230 RESID 58 (Y): CA 61.528 61.528 61.347 0.181 RESID 58 (Y): CB 37.885 37.885 38.493 -0.608 RESID 58 (Y): H 8.404 8.404 8.146 0.258 RESID 59 (R): N 116.321 116.321 116.633 -0.312 RESID 59 (R): HA 3.791 3.791 4.176 -0.385 RESID 59 (R): CA 58.500 58.500 57.265 1.235 RESID 59 (R): CB 30.268 30.268 30.295 -0.027 RESID 59 (R): H 8.404 8.404 7.811 0.593 RESID 60 (A): N 118.867 118.867 120.586 -1.719 RESID 60 (A): HA 4.879 4.879 4.572 0.307 RESID 60 (A): CA 51.372 51.372 52.078 -0.706 RESID 60 (A): CB 20.539 20.539 19.938 0.601 RESID 60 (A): H 7.630 7.630 7.495 0.135 RESID 61 (L): N 124.902 124.902 120.914 3.988 RESID 61 (L): HA 4.094 4.094 4.147 -0.053 RESID 61 (L): CA 58.442 58.442 57.305 1.137 RESID 61 (L): CB 42.290 42.290 42.111 0.179 RESID 61 (L): H 7.598 7.598 8.166 -0.568 RESID 62 (D): N 117.094 117.094 118.894 -1.800 RESID 62 (D): HA 4.345 4.345 4.495 -0.150 RESID 62 (D): CA 56.690 56.690 55.935 0.755 RESID 62 (D): CB 39.812 39.812 40.585 -0.773 RESID 62 (D): H 8.686 8.686 8.811 -0.125 RESID 63 (S): N 112.854 112.854 114.807 -1.953 RESID 63 (S): HA 4.554 4.554 4.531 0.023 RESID 63 (S): CA 58.052 58.052 57.283 0.769 RESID 63 (S): CB 64.719 64.719 64.430 0.289 RESID 63 (S): H 7.969 7.969 7.440 0.529 RESID 64 (F): N 125.623 125.623 123.954 1.669 RESID 64 (F): HA 4.238 4.238 3.959 0.279 RESID 64 (F): CA 56.826 56.826 58.725 -1.899 RESID 64 (F): CB 38.210 38.210 39.476 -1.266 RESID 64 (F): H 7.383 7.383 7.411 -0.028 RESID 65 (R): N 133.273 133.273 123.607 9.666 RESID 65 (R): HA 3.861 3.861 4.130 -0.269 RESID 65 (R): CA 57.826 57.826 55.728 2.098 RESID 65 (R): CB 31.054 31.054 30.532 0.522 RESID 65 (R): H 10.968 10.968 7.931 3.037 RESID 66 (G): N 103.283 103.283 107.468 -4.185 RESID 66 (G): CA 46.309 46.309 45.657 0.652 RESID 66 (G): H 5.673 5.673 6.456 -0.783 RESID 67 (D): N 120.001 120.001 118.986 1.015 RESID 67 (D): HA 4.551 4.551 4.562 -0.011 RESID 67 (D): CA 55.488 55.488 55.487 0.001 RESID 67 (D): CB 40.655 40.655 41.060 -0.405 RESID 67 (D): H 7.960 7.960 8.277 -0.317 RESID 68 (S): N 110.787 110.787 111.839 -1.052 RESID 68 (S): HA 4.633 4.633 4.650 -0.017 RESID 68 (S): CA 56.762 56.762 57.129 -0.367 RESID 68 (S): CB 67.439 67.439 64.631 2.808 RESID 68 (S): H 7.692 7.692 7.375 0.317 RESID 69 (A): N 122.464 122.464 123.751 -1.287 RESID 69 (A): HA 4.692 4.692 4.418 0.274 RESID 69 (A): CA 52.674 52.674 52.708 -0.034 RESID 69 (A): CB 18.751 18.751 19.639 -0.888 RESID 69 (A): H 9.726 9.726 8.689 1.037 RESID 70 (F): N 127.188 127.188 122.641 4.547 RESID 70 (F): HA 4.085 4.085 4.203 -0.118 RESID 70 (F): CA 62.108 62.108 61.392 0.716 RESID 70 (F): CB 39.054 39.054 39.806 -0.752 RESID 70 (F): H 9.774 9.774 8.779 0.995 RESID 71 (Y): N 117.533 117.533 118.454 -0.921 RESID 71 (Y): HA 3.449 3.449 3.862 -0.413 RESID 71 (Y): CA 61.684 61.684 60.748 0.936 RESID 71 (Y): CB 37.072 37.072 37.814 -0.742 RESID 71 (Y): H 9.720 9.720 8.781 0.939 RESID 72 (T): N 114.574 114.574 116.814 -2.240 RESID 72 (T): HA 5.436 5.436 3.898 1.538 RESID 72 (T): CA 63.426 63.426 66.418 -2.992 RESID 72 (T): CB 68.762 68.762 68.496 0.266 RESID 72 (T): H 6.675 6.675 7.741 -1.066 RESID 73 (W): N 123.561 123.561 122.927 0.634 RESID 73 (W): HA 3.956 3.956 4.511 -0.555 RESID 73 (W): CA 62.112 62.112 60.086 2.026 RESID 73 (W): CB 28.971 28.971 29.512 -0.541 RESID 73 (W): H 6.924 6.924 7.328 -0.404 RESID 74 (L): N 118.760 118.760 121.482 -2.722 RESID 74 (L): HA 2.960 2.960 3.352 -0.392 RESID 74 (L): CA 57.105 57.105 56.883 0.222 RESID 74 (L): CB 41.503 41.503 41.360 0.143 RESID 74 (L): H 7.903 7.903 7.794 0.109 RESID 75 (Y): N 119.616 119.616 118.522 1.094 RESID 75 (Y): HA 2.928 2.928 3.717 -0.789 RESID 75 (Y): CA 60.187 60.187 61.270 -1.083 RESID 75 (Y): CB 37.987 37.987 38.089 -0.102 RESID 75 (Y): H 8.717 8.717 8.107 0.610 RESID 76 (R): N 116.789 116.789 117.332 -0.543 RESID 76 (R): HA 3.634 3.634 4.039 -0.405 RESID 76 (R): CA 56.003 56.003 58.131 -2.128 RESID 76 (R): CB 27.476 27.476 29.705 -2.229 RESID 76 (R): H 6.809 6.809 7.466 -0.657 RESID 77 (I): N 117.721 117.721 119.618 -1.897 RESID 77 (I): HA 2.853 2.853 3.602 -0.749 RESID 77 (I): CA 65.599 65.599 64.549 1.050 RESID 77 (I): CB 36.937 36.937 37.196 -0.259 RESID 77 (I): H 7.316 7.316 7.110 0.206 RESID 78 (A): N 125.528 125.528 122.939 2.589 RESID 78 (A): HA 3.369 3.369 3.836 -0.467 RESID 78 (A): CA 55.876 55.876 54.962 0.914 RESID 78 (A): CB 17.833 17.833 18.096 -0.263 RESID 78 (A): H 8.788 8.788 8.105 0.683 RESID 79 (V): N 117.392 117.392 117.848 -0.456 RESID 79 (V): HA 2.819 2.819 3.585 -0.766 RESID 79 (V): CA 67.174 67.174 64.873 2.302 RESID 79 (V): CB 31.642 31.642 31.475 0.167 RESID 79 (V): H 8.046 8.046 7.624 0.422 RESID 80 (N): N 117.152 117.152 117.446 -0.294 RESID 80 (N): HA 4.368 4.368 4.547 -0.179 RESID 80 (N): CA 55.630 55.630 55.495 0.135 RESID 80 (N): CB 36.752 36.752 38.133 -1.381 RESID 80 (N): H 8.146 8.146 7.726 0.420 RESID 81 (T): N 119.140 119.140 117.053 2.087 RESID 81 (T): HA 3.795 3.795 4.110 -0.315 RESID 81 (T): CA 67.441 67.441 65.588 1.853 RESID 81 (T): CB 68.102 68.102 68.691 -0.589 RESID 81 (T): H 8.320 8.320 7.946 0.374 RESID 82 (A): N 124.957 124.957 124.016 0.941 RESID 82 (A): HA 3.789 3.789 4.084 -0.295 RESID 82 (A): CA 55.415 55.415 54.844 0.571 RESID 82 (A): CB 18.020 18.020 18.403 -0.383 RESID 82 (A): H 8.037 8.037 7.767 0.270 RESID 83 (K): N 116.190 116.190 116.326 -0.136 RESID 83 (K): HA 3.815 3.815 4.032 -0.217 RESID 83 (K): CA 60.160 60.160 58.938 1.222 RESID 83 (K): CB 32.312 32.312 32.339 -0.027 RESID 83 (K): H 8.314 8.314 7.846 0.468 RESID 84 (N): N 117.083 117.083 118.051 -0.968 RESID 84 (N): HA 4.486 4.486 4.518 -0.032 RESID 84 (N): CA 55.213 55.213 54.909 0.304 RESID 84 (N): CB 38.461 38.461 38.444 0.017 RESID 84 (N): H 8.004 8.004 7.618 0.386 RESID 85 (Y): N 122.935 122.935 121.070 1.865 RESID 85 (Y): HA 4.147 4.147 4.299 -0.152 RESID 85 (Y): CA 61.408 61.408 61.201 0.207 RESID 85 (Y): CB 38.428 38.428 38.704 -0.276 RESID 85 (Y): H 7.935 7.935 7.597 0.338 RESID 86 (L): N 119.119 119.119 117.829 1.290 RESID 86 (L): HA 3.998 3.998 3.905 0.093 RESID 86 (L): CA 57.647 57.647 57.295 0.352 RESID 86 (L): CB 41.906 41.906 42.020 -0.114 RESID 86 (L): H 7.810 7.810 7.569 0.241 RESID 87 (V): N 118.991 118.991 114.573 4.418 RESID 87 (V): HA 3.806 3.806 3.997 -0.191 RESID 87 (V): CA 64.989 64.989 64.130 0.859 RESID 87 (V): CB 32.126 32.126 30.837 1.289 RESID 87 (V): H 7.701 7.701 7.375 0.326 RESID 88 (A): N 123.643 123.643 121.862 1.781 RESID 88 (A): HA 4.088 4.088 4.075 0.013 RESID 88 (A): CA 54.188 54.188 54.267 -0.079 RESID 88 (A): CB 18.460 18.460 18.732 -0.272 RESID 88 (A): H 7.978 7.978 7.343 0.635 RESID 89 (Q): N 116.659 116.659 114.967 1.692 RESID 89 (Q): HA 4.024 4.024 4.380 -0.356 RESID 89 (Q): CA 56.818 56.818 56.159 0.659 RESID 89 (Q): CB 28.776 28.776 29.760 -0.984 RESID 89 (Q): H 7.974 7.974 7.595 0.379 RESID 90 (G): N 107.464 107.464 108.683 -1.219 RESID 90 (G): CA 45.782 45.782 45.873 -0.091 RESID 90 (G): H 7.967 7.967 7.765 0.202 RESID 91 (R): N 119.736 119.736 118.715 1.021 RESID 91 (R): HA 4.299 4.299 4.508 -0.209 RESID 91 (R): CA 56.216 56.216 55.474 0.742 RESID 91 (R): CB 30.805 30.805 30.238 0.567 RESID 91 (R): H 7.824 7.824 7.481 0.343 RESID 92 (R): N 120.592 120.592 120.287 0.305 RESID 92 (R): HA 4.270 4.270 4.178 0.092 RESID 92 (R): CA 56.451 56.451 58.420 -1.969 RESID 92 (R): CB 30.658 30.658 30.311 0.348 RESID 92 (R): H 8.038 8.038 7.810 0.228 RESID 93 (L): N 122.274 122.274 117.389 4.885 RESID 93 (L): HA 4.258 4.258 4.483 -0.225 RESID 93 (L): CA 55.463 55.463 54.455 1.008 RESID 93 (L): CB 42.203 42.203 43.614 -1.411 RESID 93 (L): H 8.147 8.147 7.490 0.657 RESID 94 (E): N 120.794 120.794 118.976 1.818 RESID 94 (E): HA 4.249 4.249 4.027 0.222 RESID 94 (E): CA 56.557 56.557 57.862 -1.305 RESID 94 (E): CB 30.103 30.103 28.894 1.209 RESID 94 (E): H 8.241 8.241 8.033 0.208 RESID 95 (L): N 122.290 122.290 116.754 5.536 RESID 95 (L): HA 4.312 4.312 4.434 -0.122 RESID 95 (L): CA 55.080 55.080 55.651 -0.571 RESID 95 (L): CB 42.130 42.130 43.344 -1.214 RESID 95 (L): H 8.068 8.068 7.792 0.276 N HA C CA CB H RESID 5 (L): -0.679 -0.047 ----- -0.380 1.754 -0.240 RESID 6 (T): 0.709 0.038 ----- -0.361 -0.025 0.221 RESID 7 (D): 1.789 -0.118 ----- 0.856 -0.784 -0.017 RESID 8 (Q): -2.595 -0.292 ----- 1.470 -0.413 0.971 RESID 9 (V): -0.297 -0.394 ----- 2.320 -0.413 0.074 RESID 10 (L): -1.060 -0.251 ----- 0.580 -0.401 -0.214 RESID 11 (V): 0.220 -0.225 ----- 1.060 0.227 1.184 RESID 12 (E): -0.750 0.073 ----- 0.472 -0.676 0.212 RESID 13 (R): -2.560 -0.111 ----- 0.883 -2.456 0.309 RESID 14 (V): 2.071 -0.366 ----- 0.794 -0.323 0.940 RESID 15 (Q): 1.275 -0.011 ----- 0.421 -0.543 0.985 RESID 16 (K): -0.654 0.092 ----- 0.133 0.204 0.204 RESID 17 (G): -1.002 ----- ----- 0.664 ----- 0.128 RESID 18 (D): -0.156 0.056 ----- -0.827 -0.446 0.653 RESID 19 (Q): -0.789 -0.206 ----- 0.886 -0.270 -0.268 RESID 20 (K): 0.056 -0.071 ----- 0.564 -0.421 0.150 RESID 21 (A): -0.084 -0.173 ----- -0.223 0.473 -0.720 RESID 22 (F): -1.555 -0.241 ----- 1.141 -1.004 0.030 RESID 23 (N): -3.427 -0.182 ----- -0.184 -0.324 -0.014 RESID 24 (L): -1.909 -0.136 ----- 0.581 0.370 -0.278 RESID 25 (L): -0.175 -0.055 ----- 0.784 -0.194 -0.263 RESID 26 (V): 0.353 0.138 ----- -0.665 -0.404 -0.271 RESID 27 (V): -0.121 -0.118 ----- -0.004 0.463 0.057 RESID 28 (R): -0.259 -0.203 ----- 0.900 0.700 0.074 RESID 29 (Y): -3.895 0.127 ----- 2.407 1.040 0.102 RESID 30 (Q): 1.749 -0.282 ----- 1.733 -1.283 0.638 RESID 31 (H): 3.154 -0.225 ----- 2.137 -0.031 -0.148 RESID 32 (K): 2.530 -0.036 ----- 1.621 0.032 0.808 RESID 33 (V): 0.091 -0.388 ----- 2.352 -0.788 0.061 RESID 34 (A): 1.231 -0.336 ----- 0.806 -0.436 0.790 RESID 35 (S): -0.248 -0.234 ----- 1.535 -0.704 0.303 RESID 36 (L): 0.699 -0.232 ----- 0.306 0.757 0.230 RESID 37 (V): -2.085 -0.452 ----- 0.777 0.638 0.300 RESID 38 (S): 1.606 -0.056 ----- 0.676 0.054 0.471 RESID 39 (R): 0.096 0.040 ----- 0.173 -0.226 -0.010 RESID 40 (Y): -0.534 -0.136 ----- 1.465 2.003 0.122 RESID 41 (V): -1.368 0.143 ----- -0.331 0.017 -0.191 RESID 42 (P): ----- -0.252 ----- -0.538 0.242 ----- RESID 43 (S): -0.067 -0.194 ----- 1.887 0.063 0.103 RESID 44 (G): -1.247 ----- ----- 0.927 ----- 0.566 RESID 45 (D): -2.177 0.069 ----- 0.661 0.083 -0.213 RESID 46 (V): -2.530 -0.526 ----- 0.130 0.437 -0.417 RESID 47 (P): ----- -0.156 ----- 0.528 -2.840 ----- RESID 48 (D): -1.342 -0.090 ----- 0.581 -0.157 -0.024 RESID 49 (V): 1.884 -0.316 ----- 0.655 -0.821 -0.035 RESID 50 (V): -0.471 -0.373 ----- 0.544 0.082 0.085 RESID 51 (Q): -1.875 -0.029 ----- 0.553 0.177 0.041 RESID 52 (E): -0.408 -0.128 ----- 1.175 -0.450 0.185 RESID 53 (A): -1.314 -0.428 ----- 0.860 -1.866 0.906 RESID 54 (F): -3.908 -0.241 ----- 2.343 -0.129 -0.032 RESID 55 (I): 2.376 -0.037 ----- 2.304 0.120 0.585 RESID 56 (K): -0.222 -0.300 ----- 1.385 -0.060 0.568 RESID 57 (A): -2.152 -0.427 ----- -0.166 -0.263 0.405 RESID 58 (Y): -3.199 -0.230 ----- 0.181 -0.608 0.258 RESID 59 (R): -0.312 -0.385 ----- 1.235 -0.027 0.593 RESID 60 (A): -1.719 0.307 ----- -0.706 0.601 0.135 RESID 61 (L): 3.988 -0.053 ----- 1.137 0.179 -0.568 RESID 62 (D): -1.800 -0.150 ----- 0.755 -0.773 -0.125 RESID 63 (S): -1.953 0.023 ----- 0.769 0.289 0.529 RESID 64 (F): 1.669 0.279 ----- -1.899 -1.266 -0.028 RESID 65 (R): 9.666 -0.269 ----- 2.098 0.522 3.037 RESID 66 (G): -4.185 ----- ----- 0.652 ----- -0.783 RESID 67 (D): 1.015 -0.011 ----- 0.001 -0.405 -0.317 RESID 68 (S): -1.052 -0.017 ----- -0.367 2.808 0.317 RESID 69 (A): -1.287 0.274 ----- -0.034 -0.888 1.037 RESID 70 (F): 4.547 -0.118 ----- 0.716 -0.752 0.995 RESID 71 (Y): -0.921 -0.413 ----- 0.936 -0.742 0.939 RESID 72 (T): -2.240 1.538 ----- -2.992 0.266 -1.066 RESID 73 (W): 0.634 -0.555 ----- 2.026 -0.541 -0.404 RESID 74 (L): -2.722 -0.392 ----- 0.222 0.143 0.109 RESID 75 (Y): 1.094 -0.789 ----- -1.083 -0.102 0.610 RESID 76 (R): -0.543 -0.405 ----- -2.128 -2.229 -0.657 RESID 77 (I): -1.897 -0.749 ----- 1.050 -0.259 0.206 RESID 78 (A): 2.589 -0.467 ----- 0.914 -0.263 0.683 RESID 79 (V): -0.456 -0.766 ----- 2.302 0.167 0.422 RESID 80 (N): -0.294 -0.179 ----- 0.135 -1.381 0.420 RESID 81 (T): 2.087 -0.315 ----- 1.853 -0.589 0.374 RESID 82 (A): 0.941 -0.295 ----- 0.571 -0.383 0.270 RESID 83 (K): -0.136 -0.217 ----- 1.222 -0.027 0.468 RESID 84 (N): -0.968 -0.032 ----- 0.304 0.017 0.386 RESID 85 (Y): 1.865 -0.152 ----- 0.207 -0.276 0.338 RESID 86 (L): 1.290 0.093 ----- 0.352 -0.114 0.241 RESID 87 (V): 4.418 -0.191 ----- 0.859 1.289 0.326 RESID 88 (A): 1.781 0.013 ----- -0.079 -0.272 0.635 RESID 89 (Q): 1.692 -0.356 ----- 0.659 -0.984 0.379 RESID 90 (G): -1.219 ----- ----- -0.091 ----- 0.202 RESID 91 (R): 1.021 -0.209 ----- 0.742 0.567 0.343 RESID 92 (R): 0.305 0.092 ----- -1.969 0.348 0.228 RESID 93 (L): 4.885 -0.225 ----- 1.008 -1.411 0.657 RESID 94 (E): 1.818 0.222 ----- -1.305 1.209 0.208 RESID 95 (L): 5.536 -0.122 ----- -0.571 -1.214 0.276 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 90 Average Difference: -0.080 +/- 2.244 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 96 Average Difference: 0.127 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 92 Average Difference: -0.562 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 88 Average Difference: 0.195 +/- 0.849 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 90 Average Difference: -0.244 +/- 0.521 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.487 2.361 RESID 4 (Q): HA 4.307 4.307 4.440 -0.133 RESID 4 (Q): CA 55.724 55.724 55.233 0.491 RESID 4 (Q): CB 29.297 29.297 30.408 -1.111 RESID 4 (Q): H 8.500 8.500 7.619 0.881 RESID 5 (L): N 124.347 124.347 127.055 -2.708 RESID 5 (L): HA 4.548 4.548 4.524 0.024 RESID 5 (L): CA 53.785 53.785 54.504 -0.719 RESID 5 (L): CB 41.886 41.886 40.568 1.319 RESID 5 (L): H 8.565 8.565 8.699 -0.134 RESID 6 (T): N 114.442 114.442 114.140 0.302 RESID 6 (T): HA 4.353 4.353 4.330 0.023 RESID 6 (T): CA 61.195 61.195 61.425 -0.230 RESID 6 (T): CB 70.541 70.541 70.471 0.070 RESID 6 (T): H 7.950 7.950 7.782 0.168 RESID 7 (D): N 120.959 120.959 118.289 2.670 RESID 7 (D): HA 4.197 4.197 4.308 -0.111 RESID 7 (D): CA 57.820 57.820 56.834 0.987 RESID 7 (D): CB 39.621 39.621 40.238 -0.617 RESID 7 (D): H 9.008 9.008 8.982 0.026 RESID 8 (Q): N 116.649 116.649 120.125 -3.476 RESID 8 (Q): HA 4.012 4.012 4.238 -0.226 RESID 8 (Q): CA 59.746 59.746 58.567 1.179 RESID 8 (Q): CB 28.188 28.188 28.944 -0.756 RESID 8 (Q): H 8.561 8.561 7.615 0.946 RESID 9 (V): N 120.579 120.579 117.121 3.458 RESID 9 (V): HA 3.760 3.760 4.082 -0.322 RESID 9 (V): CA 66.108 66.108 64.638 1.470 RESID 9 (V): CB 31.558 31.558 31.367 0.191 RESID 9 (V): H 7.450 7.450 7.452 -0.002 RESID 10 (L): N 119.806 119.806 120.817 -1.011 RESID 10 (L): HA 3.917 3.917 4.212 -0.295 RESID 10 (L): CA 58.415 58.415 57.774 0.641 RESID 10 (L): CB 41.299 41.299 41.704 -0.405 RESID 10 (L): H 7.865 7.865 7.824 0.041 RESID 11 (V): N 119.041 119.041 118.865 0.176 RESID 11 (V): HA 3.280 3.280 3.556 -0.276 RESID 11 (V): CA 67.631 67.631 66.473 1.158 RESID 11 (V): CB 31.723 31.723 31.552 0.171 RESID 11 (V): H 8.734 8.734 7.444 1.290 RESID 12 (E): N 119.018 119.018 119.539 -0.521 RESID 12 (E): HA 4.110 4.110 4.058 0.052 RESID 12 (E): CA 59.514 59.514 58.923 0.591 RESID 12 (E): CB 28.603 28.603 29.322 -0.719 RESID 12 (E): H 7.802 7.802 7.598 0.204 RESID 13 (R): N 117.242 117.242 120.054 -2.812 RESID 13 (R): HA 4.011 4.011 4.144 -0.133 RESID 13 (R): CA 60.016 60.016 59.076 0.940 RESID 13 (R): CB 27.737 27.737 30.286 -2.549 RESID 13 (R): H 8.107 8.107 7.883 0.224 RESID 14 (V): N 121.430 121.430 119.148 2.282 RESID 14 (V): HA 3.767 3.767 4.092 -0.325 RESID 14 (V): CA 66.462 66.462 65.111 1.351 RESID 14 (V): CB 31.616 31.616 31.856 -0.240 RESID 14 (V): H 8.435 8.435 7.496 0.939 RESID 15 (Q): N 120.667 120.667 118.767 1.900 RESID 15 (Q): HA 4.088 4.088 4.124 -0.036 RESID 15 (Q): CA 58.628 58.628 58.146 0.482 RESID 15 (Q): CB 27.995 27.995 28.573 -0.578 RESID 15 (Q): H 8.670 8.670 7.730 0.940 RESID 16 (K): N 116.797 116.797 117.849 -1.052 RESID 16 (K): HA 4.374 4.374 4.306 0.068 RESID 16 (K): CA 56.278 56.278 56.231 0.047 RESID 16 (K): CB 32.299 32.299 32.486 -0.187 RESID 16 (K): H 7.700 7.700 7.667 0.033 RESID 17 (G): N 107.001 107.001 107.968 -0.967 RESID 17 (G): CA 45.608 45.608 44.929 0.679 RESID 17 (G): H 7.927 7.927 7.777 0.150 RESID 18 (D): N 121.666 121.666 121.854 -0.188 RESID 18 (D): HA 4.769 4.769 4.707 0.062 RESID 18 (D): CA 52.999 52.999 53.872 -0.873 RESID 18 (D): CB 40.814 40.814 41.276 -0.462 RESID 18 (D): H 8.255 8.255 7.596 0.659 RESID 19 (Q): N 124.874 124.874 125.676 -0.802 RESID 19 (Q): HA 4.150 4.150 4.366 -0.216 RESID 19 (Q): CA 58.922 58.922 58.091 0.831 RESID 19 (Q): CB 28.759 28.759 29.038 -0.279 RESID 19 (Q): H 8.392 8.392 8.659 -0.267 RESID 20 (K): N 119.006 119.006 118.924 0.082 RESID 20 (K): HA 4.118 4.118 4.184 -0.066 RESID 20 (K): CA 58.642 58.642 58.105 0.537 RESID 20 (K): CB 31.678 31.678 32.104 -0.426 RESID 20 (K): H 8.348 8.348 8.145 0.203 RESID 21 (A): N 121.687 121.687 121.732 -0.045 RESID 21 (A): HA 4.010 4.010 4.181 -0.171 RESID 21 (A): CA 54.485 54.485 54.711 -0.226 RESID 21 (A): CB 18.634 18.634 18.170 0.464 RESID 21 (A): H 7.500 7.500 8.197 -0.697 RESID 22 (F): N 117.219 117.219 118.755 -1.536 RESID 22 (F): HA 3.994 3.994 4.245 -0.251 RESID 22 (F): CA 61.907 61.907 60.724 1.183 RESID 22 (F): CB 38.571 38.571 39.588 -1.017 RESID 22 (F): H 7.810 7.810 7.785 0.025 RESID 23 (N): N 115.600 115.600 119.046 -3.446 RESID 23 (N): HA 4.163 4.163 4.349 -0.186 RESID 23 (N): CA 56.264 56.264 56.438 -0.174 RESID 23 (N): CB 38.131 38.131 38.462 -0.331 RESID 23 (N): H 7.711 7.711 7.737 -0.026 RESID 24 (L): N 117.605 117.605 119.421 -1.816 RESID 24 (L): HA 3.999 3.999 4.149 -0.150 RESID 24 (L): CA 57.811 57.811 57.128 0.683 RESID 24 (L): CB 41.367 41.367 41.005 0.362 RESID 24 (L): H 7.344 7.344 7.623 -0.279 RESID 25 (L): N 120.426 120.426 120.697 -0.271 RESID 25 (L): HA 3.938 3.938 4.079 -0.141 RESID 25 (L): CA 57.863 57.863 57.492 0.371 RESID 25 (L): CB 41.479 41.479 41.529 -0.050 RESID 25 (L): H 7.036 7.036 7.221 -0.185 RESID 26 (V): N 119.676 119.676 119.560 0.116 RESID 26 (V): HA 2.857 2.857 2.749 0.108 RESID 26 (V): CA 65.821 65.821 66.534 -0.713 RESID 26 (V): CB 30.816 30.816 30.986 -0.170 RESID 26 (V): H 7.369 7.369 7.653 -0.284 RESID 27 (V): N 117.098 117.098 117.866 -0.768 RESID 27 (V): HA 3.542 3.542 3.608 -0.066 RESID 27 (V): CA 65.837 65.837 65.692 0.145 RESID 27 (V): CB 31.728 31.728 31.373 0.355 RESID 27 (V): H 7.816 7.816 7.693 0.123 RESID 28 (R): N 118.592 118.592 118.839 -0.247 RESID 28 (R): HA 3.838 3.838 3.988 -0.150 RESID 28 (R): CA 59.356 59.356 58.407 0.949 RESID 28 (R): CB 31.069 31.069 30.361 0.708 RESID 28 (R): H 7.491 7.491 7.411 0.080 RESID 29 (Y): N 112.635 112.635 116.623 -3.988 RESID 29 (Y): HA 4.945 4.945 4.948 -0.003 RESID 29 (Y): CA 60.438 60.438 58.206 2.232 RESID 29 (Y): CB 40.619 40.619 39.647 0.972 RESID 29 (Y): H 7.675 7.675 7.558 0.117 RESID 30 (Q): N 123.043 123.043 121.509 1.534 RESID 30 (Q): HA 4.119 4.119 4.376 -0.257 RESID 30 (Q): CA 61.409 61.409 59.687 1.722 RESID 30 (Q): CB 26.933 26.933 28.061 -1.128 RESID 30 (Q): H 9.056 9.056 8.368 0.688 RESID 31 (H): N 118.704 118.704 118.983 -0.279 RESID 31 (H): HA 4.435 4.435 4.546 -0.111 RESID 31 (H): CA 59.580 59.580 58.383 1.196 RESID 31 (H): CB 29.396 29.396 30.192 -0.796 RESID 31 (H): H 8.616 8.616 8.581 0.035 RESID 32 (K): N 122.594 122.594 119.961 2.633 RESID 32 (K): HA 4.029 4.029 4.168 -0.139 RESID 32 (K): CA 59.869 59.869 59.182 0.687 RESID 32 (K): CB 32.580 32.580 32.719 -0.139 RESID 32 (K): H 7.848 7.848 7.632 0.216 RESID 33 (V): N 119.621 119.621 119.464 0.157 RESID 33 (V): HA 3.480 3.480 3.921 -0.441 RESID 33 (V): CA 66.671 66.671 64.134 2.537 RESID 33 (V): CB 31.142 31.142 31.569 -0.427 RESID 33 (V): H 8.653 8.653 8.711 -0.058 RESID 34 (A): N 122.622 122.622 121.876 0.746 RESID 34 (A): HA 3.736 3.736 4.072 -0.336 RESID 34 (A): CA 55.762 55.762 54.920 0.842 RESID 34 (A): CB 17.681 17.681 18.202 -0.521 RESID 34 (A): H 8.498 8.498 7.737 0.761 RESID 35 (S): N 113.674 113.674 114.144 -0.470 RESID 35 (S): HA 4.040 4.040 4.226 -0.186 RESID 35 (S): CA 61.765 61.765 61.520 0.245 RESID 35 (S): CB 62.766 62.766 63.071 -0.305 RESID 35 (S): H 7.897 7.897 7.539 0.358 RESID 36 (L): N 123.203 123.203 123.193 0.010 RESID 36 (L): HA 3.992 3.992 4.220 -0.228 RESID 36 (L): CA 57.863 57.863 57.426 0.437 RESID 36 (L): CB 42.718 42.718 41.798 0.920 RESID 36 (L): H 7.494 7.494 7.245 0.249 RESID 37 (V): N 114.122 114.122 114.660 -0.538 RESID 37 (V): HA 3.627 3.627 3.994 -0.367 RESID 37 (V): CA 65.879 65.879 65.461 0.418 RESID 37 (V): CB 31.214 31.214 31.198 0.016 RESID 37 (V): H 8.530 8.530 8.287 0.243 RESID 38 (S): N 116.259 116.259 116.571 -0.312 RESID 38 (S): HA 4.276 4.276 4.309 -0.033 RESID 38 (S): CA 60.898 60.898 60.619 0.279 RESID 38 (S): CB 63.143 63.143 62.846 0.297 RESID 38 (S): H 8.136 8.136 7.713 0.423 RESID 39 (R): N 119.029 119.029 118.490 0.539 RESID 39 (R): HA 3.995 3.995 3.971 0.024 RESID 39 (R): CA 57.640 57.640 57.422 0.218 RESID 39 (R): CB 29.719 29.719 30.083 -0.364 RESID 39 (R): H 7.310 7.310 7.188 0.122 RESID 40 (Y): N 114.123 114.123 115.494 -1.371 RESID 40 (Y): HA 4.472 4.472 4.698 -0.226 RESID 40 (Y): CA 59.298 59.298 57.896 1.402 RESID 40 (Y): CB 42.809 42.809 41.079 1.730 RESID 40 (Y): H 7.786 7.786 7.778 0.008 RESID 41 (V): N 112.721 112.721 114.400 -1.679 RESID 41 (V): HA 4.853 4.853 4.744 0.109 RESID 41 (V): CA 57.942 57.942 57.980 -0.038 RESID 41 (V): CB 33.171 33.171 33.343 -0.172 RESID 41 (V): H 7.388 7.388 7.751 -0.363 RESID 42 (P): HA 4.415 4.415 4.769 -0.354 RESID 42 (P): CA 62.645 62.645 62.639 0.006 RESID 42 (P): CB 32.603 32.603 32.645 -0.042 RESID 43 (S): N 116.784 116.784 115.624 1.160 RESID 43 (S): HA 4.009 4.009 4.189 -0.180 RESID 43 (S): CA 62.098 62.098 60.179 1.919 RESID 43 (S): CB 62.862 62.862 62.681 0.181 RESID 43 (S): H 8.602 8.602 8.454 0.148 RESID 44 (G): N 107.756 107.756 108.326 -0.570 RESID 44 (G): CA 46.503 46.503 45.324 1.179 RESID 44 (G): H 8.812 8.812 8.025 0.787 RESID 45 (D): N 117.822 117.822 119.449 -1.627 RESID 45 (D): HA 4.875 4.875 4.768 0.107 RESID 45 (D): CA 54.770 54.770 53.909 0.861 RESID 45 (D): CB 42.593 42.593 42.084 0.509 RESID 45 (D): H 7.764 7.764 7.939 -0.175 RESID 46 (V): N 119.385 119.385 121.875 -2.490 RESID 46 (V): HA 3.233 3.233 3.755 -0.522 RESID 46 (V): CA 68.546 68.546 68.158 0.388 RESID 46 (V): CB 29.851 29.851 29.010 0.841 RESID 46 (V): H 7.148 7.148 7.518 -0.370 RESID 47 (P): HA 4.113 4.113 4.301 -0.188 RESID 47 (P): CA 66.527 66.527 65.807 0.720 RESID 47 (P): CB 28.496 28.496 31.188 -2.692 RESID 48 (D): N 116.654 116.654 118.561 -1.907 RESID 48 (D): HA 4.384 4.384 4.535 -0.151 RESID 48 (D): CA 57.268 57.268 56.466 0.802 RESID 48 (D): CB 40.657 40.657 41.041 -0.384 RESID 48 (D): H 7.473 7.473 7.574 -0.101 RESID 49 (V): N 121.848 121.848 120.112 1.736 RESID 49 (V): HA 3.364 3.364 3.641 -0.277 RESID 49 (V): CA 66.354 66.354 65.713 0.641 RESID 49 (V): CB 30.961 30.961 31.691 -0.730 RESID 49 (V): H 7.600 7.600 7.570 0.030 RESID 50 (V): N 119.961 119.961 120.170 -0.209 RESID 50 (V): HA 3.176 3.176 3.531 -0.355 RESID 50 (V): CA 67.270 67.270 66.852 0.418 RESID 50 (V): CB 31.662 31.662 31.525 0.137 RESID 50 (V): H 8.567 8.567 8.540 0.027 RESID 51 (Q): N 116.203 116.203 118.733 -2.530 RESID 51 (Q): HA 4.204 4.204 4.215 -0.011 RESID 51 (Q): CA 59.334 59.334 58.945 0.389 RESID 51 (Q): CB 28.717 28.717 28.622 0.094 RESID 51 (Q): H 7.802 7.802 7.752 0.050 RESID 52 (E): N 119.616 119.616 119.833 -0.217 RESID 52 (E): HA 4.085 4.085 4.214 -0.129 RESID 52 (E): CA 59.267 59.267 58.416 0.851 RESID 52 (E): CB 29.178 29.178 29.636 -0.458 RESID 52 (E): H 7.880 7.880 7.693 0.187 RESID 53 (A): N 120.964 120.964 122.116 -1.152 RESID 53 (A): HA 3.713 3.713 4.104 -0.391 RESID 53 (A): CA 55.176 55.176 54.429 0.747 RESID 53 (A): CB 16.573 16.573 18.301 -1.728 RESID 53 (A): H 8.381 8.381 7.503 0.878 RESID 54 (F): N 113.370 113.370 117.364 -3.994 RESID 54 (F): HA 4.329 4.329 4.578 -0.249 RESID 54 (F): CA 63.496 63.496 61.168 2.328 RESID 54 (F): CB 39.097 39.097 39.255 -0.158 RESID 54 (F): H 7.942 7.942 7.847 0.095 RESID 55 (I): N 121.983 121.983 120.159 1.824 RESID 55 (I): HA 3.946 3.946 3.936 0.010 RESID 55 (I): CA 64.969 64.969 63.388 1.581 RESID 55 (I): CB 37.589 37.589 37.669 -0.080 RESID 55 (I): H 8.373 8.373 7.788 0.585 RESID 56 (K): N 120.661 120.661 120.786 -0.125 RESID 56 (K): HA 3.860 3.860 4.135 -0.275 RESID 56 (K): CA 59.835 59.835 58.559 1.276 RESID 56 (K): CB 31.904 31.904 31.967 -0.063 RESID 56 (K): H 8.318 8.318 7.988 0.330 RESID 57 (A): N 119.884 119.884 121.824 -1.940 RESID 57 (A): HA 3.784 3.784 4.244 -0.460 RESID 57 (A): CA 54.552 54.552 54.683 -0.131 RESID 57 (A): CB 18.251 18.251 18.515 -0.264 RESID 57 (A): H 7.937 7.937 7.543 0.394 RESID 58 (Y): N 116.541 116.541 119.931 -3.390 RESID 58 (Y): HA 3.549 3.549 3.705 -0.156 RESID 58 (Y): CA 61.528 61.528 61.248 0.280 RESID 58 (Y): CB 37.885 37.885 38.460 -0.575 RESID 58 (Y): H 8.404 8.404 8.185 0.219 RESID 59 (R): N 116.321 116.321 116.024 0.297 RESID 59 (R): HA 3.791 3.791 4.190 -0.399 RESID 59 (R): CA 58.500 58.500 56.840 1.660 RESID 59 (R): CB 30.268 30.268 30.464 -0.196 RESID 59 (R): H 8.404 8.404 7.760 0.644 RESID 60 (A): N 118.867 118.867 121.460 -2.593 RESID 60 (A): HA 4.879 4.879 4.597 0.282 RESID 60 (A): CA 51.372 51.372 52.263 -0.891 RESID 60 (A): CB 20.539 20.539 19.800 0.739 RESID 60 (A): H 7.630 7.630 7.891 -0.261 RESID 61 (L): N 124.902 124.902 120.642 4.260 RESID 61 (L): HA 4.094 4.094 4.093 0.001 RESID 61 (L): CA 58.442 58.442 57.190 1.252 RESID 61 (L): CB 42.290 42.290 42.094 0.196 RESID 61 (L): H 7.598 7.598 8.037 -0.439 RESID 62 (D): N 117.094 117.094 117.581 -0.487 RESID 62 (D): HA 4.345 4.345 4.443 -0.098 RESID 62 (D): CA 56.690 56.690 55.773 0.917 RESID 62 (D): CB 39.812 39.812 40.594 -0.782 RESID 62 (D): H 8.686 8.686 8.806 -0.120 RESID 63 (S): N 112.854 112.854 112.860 -0.006 RESID 63 (S): HA 4.554 4.554 4.510 0.044 RESID 63 (S): CA 58.052 58.052 57.378 0.674 RESID 63 (S): CB 64.719 64.719 64.118 0.601 RESID 63 (S): H 7.969 7.969 7.404 0.565 RESID 64 (F): N 125.623 125.623 124.451 1.172 RESID 64 (F): HA 4.238 4.238 4.003 0.235 RESID 64 (F): CA 56.826 56.826 58.737 -1.911 RESID 64 (F): CB 38.210 38.210 39.276 -1.066 RESID 64 (F): H 7.383 7.383 7.486 -0.103 RESID 65 (R): N 133.273 133.273 124.547 8.726 RESID 65 (R): HA 3.861 3.861 4.121 -0.260 RESID 65 (R): CA 57.826 57.826 55.594 2.232 RESID 65 (R): CB 31.054 31.054 30.241 0.813 RESID 65 (R): H 10.968 10.968 7.909 3.059 RESID 66 (G): N 103.283 103.283 107.685 -4.402 RESID 66 (G): CA 46.309 46.309 45.610 0.699 RESID 66 (G): H 5.673 5.673 6.520 -0.847 RESID 67 (D): N 120.001 120.001 118.991 1.010 RESID 67 (D): HA 4.551 4.551 4.559 -0.008 RESID 67 (D): CA 55.488 55.488 55.476 0.012 RESID 67 (D): CB 40.655 40.655 41.048 -0.393 RESID 67 (D): H 7.960 7.960 8.266 -0.306 RESID 68 (S): N 110.787 110.787 111.955 -1.168 RESID 68 (S): HA 4.633 4.633 4.657 -0.024 RESID 68 (S): CA 56.762 56.762 57.174 -0.412 RESID 68 (S): CB 67.439 67.439 64.619 2.820 RESID 68 (S): H 7.692 7.692 7.358 0.334 RESID 69 (A): N 122.464 122.464 123.843 -1.379 RESID 69 (A): HA 4.692 4.692 4.437 0.255 RESID 69 (A): CA 52.674 52.674 52.610 0.064 RESID 69 (A): CB 18.751 18.751 19.666 -0.915 RESID 69 (A): H 9.726 9.726 8.706 1.020 RESID 70 (F): N 127.188 127.188 122.498 4.690 RESID 70 (F): HA 4.085 4.085 4.219 -0.134 RESID 70 (F): CA 62.108 62.108 61.318 0.791 RESID 70 (F): CB 39.054 39.054 39.791 -0.737 RESID 70 (F): H 9.774 9.774 8.646 1.128 RESID 71 (Y): N 117.533 117.533 118.280 -0.747 RESID 71 (Y): HA 3.449 3.449 3.874 -0.425 RESID 71 (Y): CA 61.684 61.684 60.899 0.785 RESID 71 (Y): CB 37.072 37.072 37.720 -0.648 RESID 71 (Y): H 9.720 9.720 8.812 0.908 RESID 72 (T): N 114.574 114.574 116.847 -2.273 RESID 72 (T): HA 5.436 5.436 3.923 1.513 RESID 72 (T): CA 63.426 63.426 67.356 -3.930 RESID 72 (T): CB 68.762 68.762 68.344 0.418 RESID 72 (T): H 6.675 6.675 7.823 -1.148 RESID 73 (W): N 123.561 123.561 122.564 0.997 RESID 73 (W): HA 3.956 3.956 4.567 -0.611 RESID 73 (W): CA 62.112 62.112 60.158 1.954 RESID 73 (W): CB 28.971 28.971 29.614 -0.643 RESID 73 (W): H 6.924 6.924 7.339 -0.415 RESID 74 (L): N 118.760 118.760 121.621 -2.861 RESID 74 (L): HA 2.960 2.960 3.407 -0.447 RESID 74 (L): CA 57.105 57.105 56.991 0.114 RESID 74 (L): CB 41.503 41.503 41.436 0.067 RESID 74 (L): H 7.903 7.903 7.778 0.125 RESID 75 (Y): N 119.616 119.616 118.724 0.892 RESID 75 (Y): HA 2.928 2.928 3.744 -0.816 RESID 75 (Y): CA 60.187 60.187 61.216 -1.029 RESID 75 (Y): CB 37.987 37.987 37.898 0.089 RESID 75 (Y): H 8.717 8.717 8.188 0.529 RESID 76 (R): N 116.789 116.789 118.721 -1.932 RESID 76 (R): HA 3.634 3.634 4.035 -0.401 RESID 76 (R): CA 56.003 56.003 58.413 -2.410 RESID 76 (R): CB 27.476 27.476 29.310 -1.834 RESID 76 (R): H 6.809 6.809 7.451 -0.642 RESID 77 (I): N 117.721 117.721 119.280 -1.559 RESID 77 (I): HA 2.853 2.853 3.607 -0.754 RESID 77 (I): CA 65.599 65.599 64.334 1.265 RESID 77 (I): CB 36.937 36.937 37.479 -0.542 RESID 77 (I): H 7.316 7.316 7.150 0.166 RESID 78 (A): N 125.528 125.528 123.367 2.161 RESID 78 (A): HA 3.369 3.369 3.846 -0.477 RESID 78 (A): CA 55.876 55.876 54.885 0.991 RESID 78 (A): CB 17.833 17.833 18.134 -0.301 RESID 78 (A): H 8.788 8.788 8.029 0.759 RESID 79 (V): N 117.392 117.392 117.860 -0.468 RESID 79 (V): HA 2.819 2.819 3.482 -0.663 RESID 79 (V): CA 67.174 67.174 65.031 2.143 RESID 79 (V): CB 31.642 31.642 32.026 -0.384 RESID 79 (V): H 8.046 8.046 7.705 0.341 RESID 80 (N): N 117.152 117.152 117.342 -0.190 RESID 80 (N): HA 4.368 4.368 4.512 -0.144 RESID 80 (N): CA 55.630 55.630 55.500 0.130 RESID 80 (N): CB 36.752 36.752 38.106 -1.354 RESID 80 (N): H 8.146 8.146 7.635 0.511 RESID 81 (T): N 119.140 119.140 117.407 1.733 RESID 81 (T): HA 3.795 3.795 4.120 -0.325 RESID 81 (T): CA 67.441 67.441 66.097 1.344 RESID 81 (T): CB 68.102 68.102 68.937 -0.835 RESID 81 (T): H 8.320 8.320 7.945 0.375 RESID 82 (A): N 124.957 124.957 123.392 1.565 RESID 82 (A): HA 3.789 3.789 4.061 -0.272 RESID 82 (A): CA 55.415 55.415 54.787 0.628 RESID 82 (A): CB 18.020 18.020 18.359 -0.339 RESID 82 (A): H 8.037 8.037 7.812 0.225 RESID 83 (K): N 116.190 116.190 117.265 -1.075 RESID 83 (K): HA 3.815 3.815 4.018 -0.203 RESID 83 (K): CA 60.160 60.160 59.017 1.143 RESID 83 (K): CB 32.312 32.312 32.449 -0.137 RESID 83 (K): H 8.314 8.314 7.792 0.522 RESID 84 (N): N 117.083 117.083 117.481 -0.398 RESID 84 (N): HA 4.486 4.486 4.512 -0.026 RESID 84 (N): CA 55.213 55.213 54.731 0.482 RESID 84 (N): CB 38.461 38.461 38.498 -0.037 RESID 84 (N): H 8.004 8.004 7.669 0.335 RESID 85 (Y): N 122.935 122.935 121.164 1.771 RESID 85 (Y): HA 4.147 4.147 4.215 -0.068 RESID 85 (Y): CA 61.408 61.408 61.358 0.050 RESID 85 (Y): CB 38.428 38.428 38.622 -0.194 RESID 85 (Y): H 7.935 7.935 7.564 0.371 RESID 86 (L): N 119.119 119.119 117.529 1.590 RESID 86 (L): HA 3.998 3.998 3.996 0.002 RESID 86 (L): CA 57.647 57.647 57.359 0.287 RESID 86 (L): CB 41.906 41.906 41.923 -0.017 RESID 86 (L): H 7.810 7.810 7.448 0.362 RESID 87 (V): N 118.991 118.991 114.816 4.175 RESID 87 (V): HA 3.806 3.806 3.833 -0.027 RESID 87 (V): CA 64.989 64.989 64.720 0.269 RESID 87 (V): CB 32.126 32.126 30.672 1.454 RESID 87 (V): H 7.701 7.701 7.360 0.341 RESID 88 (A): N 123.643 123.643 121.667 1.976 RESID 88 (A): HA 4.088 4.088 3.978 0.110 RESID 88 (A): CA 54.188 54.188 54.791 -0.603 RESID 88 (A): CB 18.460 18.460 18.354 0.106 RESID 88 (A): H 7.978 7.978 7.471 0.507 RESID 89 (Q): N 116.659 116.659 116.992 -0.333 RESID 89 (Q): HA 4.024 4.024 4.053 -0.029 RESID 89 (Q): CA 56.818 56.818 57.562 -0.744 RESID 89 (Q): CB 28.776 28.776 28.542 0.234 RESID 89 (Q): H 7.974 7.974 7.426 0.548 RESID 90 (G): N 107.464 107.464 105.738 1.726 RESID 90 (G): CA 45.782 45.782 45.380 0.402 RESID 90 (G): H 7.967 7.967 7.585 0.382 RESID 91 (R): N 119.736 119.736 120.249 -0.513 RESID 91 (R): HA 4.299 4.299 4.542 -0.243 RESID 91 (R): CA 56.216 56.216 56.729 -0.513 RESID 91 (R): CB 30.805 30.805 30.301 0.504 RESID 91 (R): H 7.824 7.824 7.980 -0.156 RESID 92 (R): N 120.592 120.592 121.552 -0.960 RESID 92 (R): HA 4.270 4.270 4.127 0.143 RESID 92 (R): CA 56.451 56.451 58.911 -2.460 RESID 92 (R): CB 30.658 30.658 30.140 0.518 RESID 92 (R): H 8.038 8.038 7.668 0.370 RESID 93 (L): N 122.274 122.274 119.044 3.230 RESID 93 (L): HA 4.258 4.258 4.351 -0.093 RESID 93 (L): CA 55.463 55.463 56.194 -0.731 RESID 93 (L): CB 42.203 42.203 40.768 1.435 RESID 93 (L): H 8.147 8.147 7.718 0.429 RESID 94 (E): N 120.794 120.794 118.291 2.503 RESID 94 (E): HA 4.249 4.249 4.377 -0.128 RESID 94 (E): CA 56.557 56.557 56.384 0.173 RESID 94 (E): CB 30.103 30.103 30.779 -0.676 RESID 94 (E): H 8.241 8.241 7.721 0.520 RESID 95 (L): N 122.290 122.290 120.317 1.973 RESID 95 (L): HA 4.312 4.312 4.408 -0.096 RESID 95 (L): CA 55.080 55.080 55.574 -0.494 RESID 95 (L): CB 42.130 42.130 43.494 -1.364 RESID 95 (L): H 8.068 8.068 7.591 0.477 N HA C CA CB H RESID 5 (L): -2.708 0.024 ----- -0.719 1.319 -0.134 RESID 6 (T): 0.302 0.023 ----- -0.230 0.070 0.168 RESID 7 (D): 2.670 -0.111 ----- 0.987 -0.617 0.026 RESID 8 (Q): -3.476 -0.226 ----- 1.179 -0.756 0.946 RESID 9 (V): 3.458 -0.322 ----- 1.470 0.191 -0.002 RESID 10 (L): -1.011 -0.295 ----- 0.641 -0.405 0.041 RESID 11 (V): 0.176 -0.276 ----- 1.158 0.171 1.290 RESID 12 (E): -0.521 0.052 ----- 0.591 -0.719 0.204 RESID 13 (R): -2.812 -0.133 ----- 0.940 -2.549 0.224 RESID 14 (V): 2.282 -0.325 ----- 1.351 -0.240 0.939 RESID 15 (Q): 1.900 -0.036 ----- 0.482 -0.578 0.940 RESID 16 (K): -1.052 0.068 ----- 0.047 -0.187 0.033 RESID 17 (G): -0.967 ----- ----- 0.679 ----- 0.150 RESID 18 (D): -0.188 0.062 ----- -0.873 -0.462 0.659 RESID 19 (Q): -0.802 -0.216 ----- 0.831 -0.279 -0.267 RESID 20 (K): 0.082 -0.066 ----- 0.537 -0.426 0.203 RESID 21 (A): -0.045 -0.171 ----- -0.226 0.464 -0.697 RESID 22 (F): -1.536 -0.251 ----- 1.183 -1.017 0.025 RESID 23 (N): -3.446 -0.186 ----- -0.174 -0.331 -0.026 RESID 24 (L): -1.816 -0.150 ----- 0.683 0.362 -0.279 RESID 25 (L): -0.271 -0.141 ----- 0.371 -0.050 -0.185 RESID 26 (V): 0.116 0.108 ----- -0.713 -0.170 -0.284 RESID 27 (V): -0.768 -0.066 ----- 0.145 0.355 0.123 RESID 28 (R): -0.247 -0.150 ----- 0.949 0.708 0.080 RESID 29 (Y): -3.988 -0.003 ----- 2.232 0.972 0.117 RESID 30 (Q): 1.534 -0.257 ----- 1.722 -1.128 0.688 RESID 31 (H): -0.279 -0.111 ----- 1.196 -0.796 0.035 RESID 32 (K): 2.633 -0.139 ----- 0.687 -0.139 0.216 RESID 33 (V): 0.157 -0.441 ----- 2.537 -0.427 -0.058 RESID 34 (A): 0.746 -0.336 ----- 0.842 -0.521 0.761 RESID 35 (S): -0.470 -0.186 ----- 0.245 -0.305 0.358 RESID 36 (L): 0.010 -0.228 ----- 0.437 0.920 0.249 RESID 37 (V): -0.538 -0.367 ----- 0.418 0.016 0.243 RESID 38 (S): -0.312 -0.033 ----- 0.279 0.297 0.423 RESID 39 (R): 0.539 0.024 ----- 0.218 -0.364 0.122 RESID 40 (Y): -1.371 -0.226 ----- 1.402 1.730 0.008 RESID 41 (V): -1.679 0.109 ----- -0.038 -0.172 -0.363 RESID 42 (P): ----- -0.354 ----- 0.006 -0.042 ----- RESID 43 (S): 1.160 -0.180 ----- 1.919 0.181 0.148 RESID 44 (G): -0.570 ----- ----- 1.179 ----- 0.787 RESID 45 (D): -1.627 0.107 ----- 0.861 0.509 -0.175 RESID 46 (V): -2.490 -0.522 ----- 0.388 0.841 -0.370 RESID 47 (P): ----- -0.188 ----- 0.720 -2.692 ----- RESID 48 (D): -1.907 -0.151 ----- 0.802 -0.384 -0.101 RESID 49 (V): 1.736 -0.277 ----- 0.641 -0.730 0.030 RESID 50 (V): -0.209 -0.355 ----- 0.418 0.137 0.027 RESID 51 (Q): -2.530 -0.011 ----- 0.389 0.094 0.050 RESID 52 (E): -0.217 -0.129 ----- 0.851 -0.458 0.187 RESID 53 (A): -1.152 -0.391 ----- 0.747 -1.728 0.878 RESID 54 (F): -3.994 -0.249 ----- 2.328 -0.158 0.095 RESID 55 (I): 1.824 0.010 ----- 1.581 -0.080 0.585 RESID 56 (K): -0.125 -0.275 ----- 1.276 -0.063 0.330 RESID 57 (A): -1.940 -0.460 ----- -0.131 -0.264 0.394 RESID 58 (Y): -3.390 -0.156 ----- 0.280 -0.575 0.219 RESID 59 (R): 0.297 -0.399 ----- 1.660 -0.196 0.644 RESID 60 (A): -2.593 0.282 ----- -0.891 0.739 -0.261 RESID 61 (L): 4.260 0.001 ----- 1.252 0.196 -0.439 RESID 62 (D): -0.487 -0.098 ----- 0.917 -0.782 -0.120 RESID 63 (S): -0.006 0.044 ----- 0.674 0.601 0.565 RESID 64 (F): 1.172 0.235 ----- -1.911 -1.066 -0.103 RESID 65 (R): 8.726 -0.260 ----- 2.232 0.813 3.059 RESID 66 (G): -4.402 ----- ----- 0.699 ----- -0.847 RESID 67 (D): 1.010 -0.008 ----- 0.012 -0.393 -0.306 RESID 68 (S): -1.168 -0.024 ----- -0.412 2.820 0.334 RESID 69 (A): -1.379 0.255 ----- 0.064 -0.915 1.020 RESID 70 (F): 4.690 -0.134 ----- 0.791 -0.737 1.128 RESID 71 (Y): -0.747 -0.425 ----- 0.785 -0.648 0.908 RESID 72 (T): -2.273 1.513 ----- -3.930 0.418 -1.148 RESID 73 (W): 0.997 -0.611 ----- 1.954 -0.643 -0.415 RESID 74 (L): -2.861 -0.447 ----- 0.114 0.067 0.125 RESID 75 (Y): 0.892 -0.816 ----- -1.029 0.089 0.529 RESID 76 (R): -1.932 -0.401 ----- -2.410 -1.834 -0.642 RESID 77 (I): -1.559 -0.754 ----- 1.265 -0.542 0.166 RESID 78 (A): 2.161 -0.477 ----- 0.991 -0.301 0.759 RESID 79 (V): -0.468 -0.663 ----- 2.143 -0.384 0.341 RESID 80 (N): -0.190 -0.144 ----- 0.130 -1.354 0.511 RESID 81 (T): 1.733 -0.325 ----- 1.344 -0.835 0.375 RESID 82 (A): 1.565 -0.272 ----- 0.628 -0.339 0.225 RESID 83 (K): -1.075 -0.203 ----- 1.143 -0.137 0.522 RESID 84 (N): -0.398 -0.026 ----- 0.482 -0.037 0.335 RESID 85 (Y): 1.771 -0.068 ----- 0.050 -0.194 0.371 RESID 86 (L): 1.590 0.002 ----- 0.287 -0.017 0.362 RESID 87 (V): 4.175 -0.027 ----- 0.269 1.454 0.341 RESID 88 (A): 1.976 0.110 ----- -0.603 0.106 0.507 RESID 89 (Q): -0.333 -0.029 ----- -0.744 0.234 0.548 RESID 90 (G): 1.726 ----- ----- 0.402 ----- 0.382 RESID 91 (R): -0.513 -0.243 ----- -0.513 0.504 -0.156 RESID 92 (R): -0.960 0.143 ----- -2.460 0.518 0.370 RESID 93 (L): 3.230 -0.093 ----- -0.731 1.435 0.429 RESID 94 (E): 2.503 -0.128 ----- 0.173 -0.676 0.520 RESID 95 (L): 1.973 -0.096 ----- -0.494 -1.364 0.477 DATA CS_STAT_INFO N RMS: 2.129 ppm Count: 90 Average Difference: 0.041 +/- 2.141 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 96 Average Difference: 0.125 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 92 Average Difference: -0.462 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 88 Average Difference: 0.170 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 90 Average Difference: -0.248 +/- 0.531 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 120.646 1.202 RESID 4 (Q): HA 4.307 4.307 4.513 -0.206 RESID 4 (Q): CA 55.724 55.724 55.588 0.136 RESID 4 (Q): CB 29.297 29.297 29.687 -0.390 RESID 4 (Q): H 8.500 8.500 8.510 -0.010 RESID 5 (L): N 124.347 124.347 120.506 3.841 RESID 5 (L): HA 4.548 4.548 4.583 -0.035 RESID 5 (L): CA 53.785 53.785 54.087 -0.302 RESID 5 (L): CB 41.886 41.886 41.584 0.302 RESID 5 (L): H 8.565 8.565 7.775 0.790 RESID 6 (T): N 114.442 114.442 108.965 5.477 RESID 6 (T): HA 4.353 4.353 4.198 0.155 RESID 6 (T): CA 61.195 61.195 61.090 0.105 RESID 6 (T): CB 70.541 70.541 69.992 0.549 RESID 6 (T): H 7.950 7.950 7.843 0.107 RESID 7 (D): N 120.959 120.959 118.858 2.101 RESID 7 (D): HA 4.197 4.197 4.361 -0.164 RESID 7 (D): CA 57.820 57.820 57.718 0.102 RESID 7 (D): CB 39.621 39.621 40.514 -0.893 RESID 7 (D): H 9.008 9.008 8.975 0.033 RESID 8 (Q): N 116.649 116.649 119.545 -2.896 RESID 8 (Q): HA 4.012 4.012 4.195 -0.183 RESID 8 (Q): CA 59.746 59.746 58.673 1.073 RESID 8 (Q): CB 28.188 28.188 28.998 -0.810 RESID 8 (Q): H 8.561 8.561 7.520 1.041 RESID 9 (V): N 120.579 120.579 120.166 0.413 RESID 9 (V): HA 3.760 3.760 4.174 -0.414 RESID 9 (V): CA 66.108 66.108 63.794 2.314 RESID 9 (V): CB 31.558 31.558 31.378 0.180 RESID 9 (V): H 7.450 7.450 7.749 -0.299 RESID 10 (L): N 119.806 119.806 121.638 -1.832 RESID 10 (L): HA 3.917 3.917 4.141 -0.224 RESID 10 (L): CA 58.415 58.415 57.742 0.673 RESID 10 (L): CB 41.299 41.299 41.656 -0.357 RESID 10 (L): H 7.865 7.865 7.485 0.380 RESID 11 (V): N 119.041 119.041 118.703 0.338 RESID 11 (V): HA 3.280 3.280 3.512 -0.232 RESID 11 (V): CA 67.631 67.631 66.534 1.097 RESID 11 (V): CB 31.723 31.723 31.381 0.342 RESID 11 (V): H 8.734 8.734 7.565 1.169 RESID 12 (E): N 119.018 119.018 119.414 -0.396 RESID 12 (E): HA 4.110 4.110 4.027 0.083 RESID 12 (E): CA 59.514 59.514 58.930 0.584 RESID 12 (E): CB 28.603 28.603 29.263 -0.660 RESID 12 (E): H 7.802 7.802 7.525 0.277 RESID 13 (R): N 117.242 117.242 119.870 -2.628 RESID 13 (R): HA 4.011 4.011 4.130 -0.119 RESID 13 (R): CA 60.016 60.016 59.074 0.942 RESID 13 (R): CB 27.737 27.737 30.204 -2.467 RESID 13 (R): H 8.107 8.107 7.762 0.345 RESID 14 (V): N 121.430 121.430 119.278 2.152 RESID 14 (V): HA 3.767 3.767 4.117 -0.350 RESID 14 (V): CA 66.462 66.462 65.588 0.874 RESID 14 (V): CB 31.616 31.616 31.927 -0.311 RESID 14 (V): H 8.435 8.435 7.508 0.927 RESID 15 (Q): N 120.667 120.667 119.010 1.657 RESID 15 (Q): HA 4.088 4.088 4.087 0.001 RESID 15 (Q): CA 58.628 58.628 58.136 0.491 RESID 15 (Q): CB 27.995 27.995 28.428 -0.433 RESID 15 (Q): H 8.670 8.670 7.686 0.984 RESID 16 (K): N 116.797 116.797 117.243 -0.446 RESID 16 (K): HA 4.374 4.374 4.294 0.080 RESID 16 (K): CA 56.278 56.278 56.019 0.259 RESID 16 (K): CB 32.299 32.299 32.529 -0.230 RESID 16 (K): H 7.700 7.700 7.535 0.165 RESID 17 (G): N 107.001 107.001 107.947 -0.946 RESID 17 (G): CA 45.608 45.608 45.088 0.520 RESID 17 (G): H 7.927 7.927 7.749 0.178 RESID 18 (D): N 121.666 121.666 121.633 0.033 RESID 18 (D): HA 4.769 4.769 4.680 0.089 RESID 18 (D): CA 52.999 52.999 53.995 -0.996 RESID 18 (D): CB 40.814 40.814 41.550 -0.737 RESID 18 (D): H 8.255 8.255 7.589 0.666 RESID 19 (Q): N 124.874 124.874 126.131 -1.257 RESID 19 (Q): HA 4.150 4.150 4.335 -0.185 RESID 19 (Q): CA 58.922 58.922 58.003 0.919 RESID 19 (Q): CB 28.759 28.759 28.974 -0.215 RESID 19 (Q): H 8.392 8.392 8.789 -0.397 RESID 20 (K): N 119.006 119.006 119.313 -0.307 RESID 20 (K): HA 4.118 4.118 4.216 -0.098 RESID 20 (K): CA 58.642 58.642 57.958 0.684 RESID 20 (K): CB 31.678 31.678 32.234 -0.556 RESID 20 (K): H 8.348 8.348 8.409 -0.061 RESID 21 (A): N 121.687 121.687 121.935 -0.248 RESID 21 (A): HA 4.010 4.010 4.182 -0.172 RESID 21 (A): CA 54.485 54.485 54.780 -0.295 RESID 21 (A): CB 18.634 18.634 18.209 0.425 RESID 21 (A): H 7.500 7.500 8.289 -0.789 RESID 22 (F): N 117.219 117.219 118.736 -1.517 RESID 22 (F): HA 3.994 3.994 4.252 -0.258 RESID 22 (F): CA 61.907 61.907 60.684 1.223 RESID 22 (F): CB 38.571 38.571 39.602 -1.032 RESID 22 (F): H 7.810 7.810 7.810 -0.000 RESID 23 (N): N 115.600 115.600 119.002 -3.402 RESID 23 (N): HA 4.163 4.163 4.300 -0.137 RESID 23 (N): CA 56.264 56.264 56.461 -0.196 RESID 23 (N): CB 38.131 38.131 38.429 -0.298 RESID 23 (N): H 7.711 7.711 7.683 0.028 RESID 24 (L): N 117.605 117.605 119.508 -1.903 RESID 24 (L): HA 3.999 3.999 4.092 -0.093 RESID 24 (L): CA 57.811 57.811 57.355 0.456 RESID 24 (L): CB 41.367 41.367 41.023 0.344 RESID 24 (L): H 7.344 7.344 7.614 -0.270 RESID 25 (L): N 120.426 120.426 120.766 -0.340 RESID 25 (L): HA 3.938 3.938 4.107 -0.169 RESID 25 (L): CA 57.863 57.863 57.127 0.736 RESID 25 (L): CB 41.479 41.479 41.583 -0.104 RESID 25 (L): H 7.036 7.036 7.241 -0.205 RESID 26 (V): N 119.676 119.676 119.161 0.515 RESID 26 (V): HA 2.857 2.857 2.710 0.147 RESID 26 (V): CA 65.821 65.821 66.381 -0.560 RESID 26 (V): CB 30.816 30.816 30.929 -0.113 RESID 26 (V): H 7.369 7.369 7.612 -0.243 RESID 27 (V): N 117.098 117.098 118.226 -1.128 RESID 27 (V): HA 3.542 3.542 3.565 -0.023 RESID 27 (V): CA 65.837 65.837 65.554 0.283 RESID 27 (V): CB 31.728 31.728 31.294 0.434 RESID 27 (V): H 7.816 7.816 7.407 0.409 RESID 28 (R): N 118.592 118.592 118.688 -0.096 RESID 28 (R): HA 3.838 3.838 4.014 -0.176 RESID 28 (R): CA 59.356 59.356 58.541 0.815 RESID 28 (R): CB 31.069 31.069 30.236 0.833 RESID 28 (R): H 7.491 7.491 7.329 0.162 RESID 29 (Y): N 112.635 112.635 115.758 -3.123 RESID 29 (Y): HA 4.945 4.945 4.854 0.091 RESID 29 (Y): CA 60.438 60.438 58.262 2.176 RESID 29 (Y): CB 40.619 40.619 38.946 1.673 RESID 29 (Y): H 7.675 7.675 7.292 0.383 RESID 30 (Q): N 123.043 123.043 121.255 1.788 RESID 30 (Q): HA 4.119 4.119 4.265 -0.146 RESID 30 (Q): CA 61.409 61.409 59.597 1.812 RESID 30 (Q): CB 26.933 26.933 27.828 -0.894 RESID 30 (Q): H 9.056 9.056 8.087 0.969 RESID 31 (H): N 118.704 118.704 117.244 1.460 RESID 31 (H): HA 4.435 4.435 4.492 -0.057 RESID 31 (H): CA 59.580 59.580 59.355 0.225 RESID 31 (H): CB 29.396 29.396 29.907 -0.511 RESID 31 (H): H 8.616 8.616 8.344 0.272 RESID 32 (K): N 122.594 122.594 121.133 1.461 RESID 32 (K): HA 4.029 4.029 4.224 -0.195 RESID 32 (K): CA 59.869 59.869 59.510 0.359 RESID 32 (K): CB 32.580 32.580 32.520 0.061 RESID 32 (K): H 7.848 7.848 7.594 0.254 RESID 33 (V): N 119.621 119.621 119.530 0.091 RESID 33 (V): HA 3.480 3.480 3.673 -0.193 RESID 33 (V): CA 66.671 66.671 64.650 2.022 RESID 33 (V): CB 31.142 31.142 31.584 -0.442 RESID 33 (V): H 8.653 8.653 8.403 0.250 RESID 34 (A): N 122.622 122.622 120.799 1.823 RESID 34 (A): HA 3.736 3.736 4.083 -0.347 RESID 34 (A): CA 55.762 55.762 54.950 0.812 RESID 34 (A): CB 17.681 17.681 18.178 -0.497 RESID 34 (A): H 8.498 8.498 7.715 0.783 RESID 35 (S): N 113.674 113.674 112.720 0.954 RESID 35 (S): HA 4.040 4.040 4.336 -0.296 RESID 35 (S): CA 61.765 61.765 60.939 0.826 RESID 35 (S): CB 62.766 62.766 63.375 -0.609 RESID 35 (S): H 7.897 7.897 7.698 0.199 RESID 36 (L): N 123.203 123.203 121.845 1.358 RESID 36 (L): HA 3.992 3.992 4.297 -0.305 RESID 36 (L): CA 57.863 57.863 57.184 0.679 RESID 36 (L): CB 42.718 42.718 42.146 0.572 RESID 36 (L): H 7.494 7.494 7.152 0.342 RESID 37 (V): N 114.122 114.122 115.265 -1.143 RESID 37 (V): HA 3.627 3.627 4.103 -0.476 RESID 37 (V): CA 65.879 65.879 64.970 0.909 RESID 37 (V): CB 31.214 31.214 31.379 -0.165 RESID 37 (V): H 8.530 8.530 8.164 0.366 RESID 38 (S): N 116.259 116.259 114.654 1.605 RESID 38 (S): HA 4.276 4.276 4.354 -0.078 RESID 38 (S): CA 60.898 60.898 60.293 0.605 RESID 38 (S): CB 63.143 63.143 63.076 0.067 RESID 38 (S): H 8.136 8.136 7.712 0.424 RESID 39 (R): N 119.029 119.029 119.292 -0.263 RESID 39 (R): HA 3.995 3.995 3.993 0.002 RESID 39 (R): CA 57.640 57.640 57.571 0.069 RESID 39 (R): CB 29.719 29.719 30.096 -0.377 RESID 39 (R): H 7.310 7.310 7.315 -0.005 RESID 40 (Y): N 114.123 114.123 115.459 -1.336 RESID 40 (Y): HA 4.472 4.472 4.667 -0.195 RESID 40 (Y): CA 59.298 59.298 57.997 1.301 RESID 40 (Y): CB 42.809 42.809 41.127 1.682 RESID 40 (Y): H 7.786 7.786 7.802 -0.016 RESID 41 (V): N 112.721 112.721 114.193 -1.472 RESID 41 (V): HA 4.853 4.853 4.701 0.152 RESID 41 (V): CA 57.942 57.942 58.204 -0.262 RESID 41 (V): CB 33.171 33.171 33.368 -0.197 RESID 41 (V): H 7.388 7.388 7.854 -0.466 RESID 42 (P): HA 4.415 4.415 4.767 -0.352 RESID 42 (P): CA 62.645 62.645 62.623 0.021 RESID 42 (P): CB 32.603 32.603 32.764 -0.161 RESID 43 (S): N 116.784 116.784 115.485 1.299 RESID 43 (S): HA 4.009 4.009 4.187 -0.178 RESID 43 (S): CA 62.098 62.098 60.178 1.920 RESID 43 (S): CB 62.862 62.862 62.673 0.189 RESID 43 (S): H 8.602 8.602 8.456 0.146 RESID 44 (G): N 107.756 107.756 109.044 -1.288 RESID 44 (G): CA 46.503 46.503 45.685 0.818 RESID 44 (G): H 8.812 8.812 8.213 0.599 RESID 45 (D): N 117.822 117.822 119.790 -1.968 RESID 45 (D): HA 4.875 4.875 4.842 0.033 RESID 45 (D): CA 54.770 54.770 54.038 0.732 RESID 45 (D): CB 42.593 42.593 42.108 0.485 RESID 45 (D): H 7.764 7.764 8.002 -0.238 RESID 46 (V): N 119.385 119.385 121.893 -2.508 RESID 46 (V): HA 3.233 3.233 3.763 -0.530 RESID 46 (V): CA 68.546 68.546 68.097 0.448 RESID 46 (V): CB 29.851 29.851 29.048 0.803 RESID 46 (V): H 7.148 7.148 7.483 -0.335 RESID 47 (P): HA 4.113 4.113 4.267 -0.154 RESID 47 (P): CA 66.527 66.527 65.792 0.735 RESID 47 (P): CB 28.496 28.496 31.199 -2.703 RESID 48 (D): N 116.654 116.654 118.722 -2.068 RESID 48 (D): HA 4.384 4.384 4.493 -0.109 RESID 48 (D): CA 57.268 57.268 56.726 0.542 RESID 48 (D): CB 40.657 40.657 40.928 -0.271 RESID 48 (D): H 7.473 7.473 7.431 0.042 RESID 49 (V): N 121.848 121.848 119.847 2.001 RESID 49 (V): HA 3.364 3.364 3.677 -0.313 RESID 49 (V): CA 66.354 66.354 65.833 0.521 RESID 49 (V): CB 30.961 30.961 31.680 -0.719 RESID 49 (V): H 7.600 7.600 7.609 -0.009 RESID 50 (V): N 119.961 119.961 120.278 -0.317 RESID 50 (V): HA 3.176 3.176 3.530 -0.354 RESID 50 (V): CA 67.270 67.270 66.607 0.663 RESID 50 (V): CB 31.662 31.662 31.538 0.124 RESID 50 (V): H 8.567 8.567 8.372 0.195 RESID 51 (Q): N 116.203 116.203 118.324 -2.121 RESID 51 (Q): HA 4.204 4.204 4.172 0.032 RESID 51 (Q): CA 59.334 59.334 58.846 0.488 RESID 51 (Q): CB 28.717 28.717 28.545 0.172 RESID 51 (Q): H 7.802 7.802 7.593 0.209 RESID 52 (E): N 119.616 119.616 120.348 -0.732 RESID 52 (E): HA 4.085 4.085 4.207 -0.122 RESID 52 (E): CA 59.267 59.267 58.283 0.984 RESID 52 (E): CB 29.178 29.178 29.343 -0.165 RESID 52 (E): H 7.880 7.880 7.653 0.227 RESID 53 (A): N 120.964 120.964 122.392 -1.428 RESID 53 (A): HA 3.713 3.713 4.086 -0.373 RESID 53 (A): CA 55.176 55.176 54.532 0.644 RESID 53 (A): CB 16.573 16.573 18.163 -1.591 RESID 53 (A): H 8.381 8.381 7.509 0.872 RESID 54 (F): N 113.370 113.370 116.520 -3.150 RESID 54 (F): HA 4.329 4.329 4.602 -0.273 RESID 54 (F): CA 63.496 63.496 60.853 2.643 RESID 54 (F): CB 39.097 39.097 39.263 -0.166 RESID 54 (F): H 7.942 7.942 7.712 0.230 RESID 55 (I): N 121.983 121.983 120.407 1.576 RESID 55 (I): HA 3.946 3.946 3.938 0.008 RESID 55 (I): CA 64.969 64.969 62.884 2.085 RESID 55 (I): CB 37.589 37.589 37.547 0.042 RESID 55 (I): H 8.373 8.373 7.755 0.618 RESID 56 (K): N 120.661 120.661 120.926 -0.265 RESID 56 (K): HA 3.860 3.860 4.116 -0.256 RESID 56 (K): CA 59.835 59.835 58.360 1.475 RESID 56 (K): CB 31.904 31.904 31.910 -0.007 RESID 56 (K): H 8.318 8.318 8.275 0.043 RESID 57 (A): N 119.884 119.884 121.970 -2.086 RESID 57 (A): HA 3.784 3.784 4.196 -0.412 RESID 57 (A): CA 54.552 54.552 54.658 -0.106 RESID 57 (A): CB 18.251 18.251 18.445 -0.194 RESID 57 (A): H 7.937 7.937 7.500 0.437 RESID 58 (Y): N 116.541 116.541 119.744 -3.203 RESID 58 (Y): HA 3.549 3.549 3.771 -0.222 RESID 58 (Y): CA 61.528 61.528 61.315 0.213 RESID 58 (Y): CB 37.885 37.885 38.434 -0.549 RESID 58 (Y): H 8.404 8.404 8.098 0.306 RESID 59 (R): N 116.321 116.321 116.968 -0.647 RESID 59 (R): HA 3.791 3.791 4.151 -0.360 RESID 59 (R): CA 58.500 58.500 57.450 1.050 RESID 59 (R): CB 30.268 30.268 30.215 0.053 RESID 59 (R): H 8.404 8.404 7.786 0.618 RESID 60 (A): N 118.867 118.867 120.470 -1.603 RESID 60 (A): HA 4.879 4.879 4.534 0.345 RESID 60 (A): CA 51.372 51.372 52.103 -0.731 RESID 60 (A): CB 20.539 20.539 19.726 0.813 RESID 60 (A): H 7.630 7.630 7.494 0.136 RESID 61 (L): N 124.902 124.902 120.906 3.996 RESID 61 (L): HA 4.094 4.094 4.124 -0.030 RESID 61 (L): CA 58.442 58.442 57.321 1.121 RESID 61 (L): CB 42.290 42.290 42.119 0.171 RESID 61 (L): H 7.598 7.598 8.144 -0.546 RESID 62 (D): N 117.094 117.094 118.892 -1.798 RESID 62 (D): HA 4.345 4.345 4.495 -0.150 RESID 62 (D): CA 56.690 56.690 55.862 0.827 RESID 62 (D): CB 39.812 39.812 40.605 -0.793 RESID 62 (D): H 8.686 8.686 8.781 -0.096 RESID 63 (S): N 112.854 112.854 114.618 -1.764 RESID 63 (S): HA 4.554 4.554 4.463 0.091 RESID 63 (S): CA 58.052 58.052 57.113 0.939 RESID 63 (S): CB 64.719 64.719 64.435 0.284 RESID 63 (S): H 7.969 7.969 7.404 0.565 RESID 64 (F): N 125.623 125.623 124.883 0.740 RESID 64 (F): HA 4.238 4.238 3.978 0.260 RESID 64 (F): CA 56.826 56.826 58.660 -1.834 RESID 64 (F): CB 38.210 38.210 39.244 -1.034 RESID 64 (F): H 7.383 7.383 7.454 -0.071 RESID 65 (R): N 133.273 133.273 124.481 8.792 RESID 65 (R): HA 3.861 3.861 4.120 -0.259 RESID 65 (R): CA 57.826 57.826 55.597 2.229 RESID 65 (R): CB 31.054 31.054 30.639 0.415 RESID 65 (R): H 10.968 10.968 7.761 3.207 RESID 66 (G): N 103.283 103.283 106.743 -3.460 RESID 66 (G): CA 46.309 46.309 44.800 1.509 RESID 66 (G): H 5.673 5.673 6.329 -0.656 RESID 67 (D): N 120.001 120.001 118.949 1.052 RESID 67 (D): HA 4.551 4.551 4.514 0.037 RESID 67 (D): CA 55.488 55.488 54.975 0.513 RESID 67 (D): CB 40.655 40.655 40.923 -0.268 RESID 67 (D): H 7.960 7.960 8.131 -0.171 RESID 68 (S): N 110.787 110.787 112.340 -1.553 RESID 68 (S): HA 4.633 4.633 4.655 -0.022 RESID 68 (S): CA 56.762 56.762 57.541 -0.778 RESID 68 (S): CB 67.439 67.439 65.087 2.352 RESID 68 (S): H 7.692 7.692 7.382 0.310 RESID 69 (A): N 122.464 122.464 124.646 -2.182 RESID 69 (A): HA 4.692 4.692 4.549 0.143 RESID 69 (A): CA 52.674 52.674 52.523 0.151 RESID 69 (A): CB 18.751 18.751 19.624 -0.873 RESID 69 (A): H 9.726 9.726 8.686 1.040 RESID 70 (F): N 127.188 127.188 121.989 5.199 RESID 70 (F): HA 4.085 4.085 4.201 -0.116 RESID 70 (F): CA 62.108 62.108 60.723 1.385 RESID 70 (F): CB 39.054 39.054 39.590 -0.536 RESID 70 (F): H 9.774 9.774 8.931 0.843 RESID 71 (Y): N 117.533 117.533 118.086 -0.553 RESID 71 (Y): HA 3.449 3.449 3.878 -0.429 RESID 71 (Y): CA 61.684 61.684 61.379 0.305 RESID 71 (Y): CB 37.072 37.072 37.944 -0.872 RESID 71 (Y): H 9.720 9.720 8.556 1.164 RESID 72 (T): N 114.574 114.574 116.448 -1.874 RESID 72 (T): HA 5.436 5.436 4.004 1.432 RESID 72 (T): CA 63.426 63.426 67.459 -4.033 RESID 72 (T): CB 68.762 68.762 68.387 0.375 RESID 72 (T): H 6.675 6.675 7.826 -1.151 RESID 73 (W): N 123.561 123.561 122.411 1.150 RESID 73 (W): HA 3.956 3.956 4.586 -0.630 RESID 73 (W): CA 62.112 62.112 60.006 2.106 RESID 73 (W): CB 28.971 28.971 29.621 -0.650 RESID 73 (W): H 6.924 6.924 7.348 -0.424 RESID 74 (L): N 118.760 118.760 121.449 -2.689 RESID 74 (L): HA 2.960 2.960 3.364 -0.404 RESID 74 (L): CA 57.105 57.105 57.155 -0.050 RESID 74 (L): CB 41.503 41.503 41.347 0.156 RESID 74 (L): H 7.903 7.903 7.760 0.143 RESID 75 (Y): N 119.616 119.616 118.764 0.852 RESID 75 (Y): HA 2.928 2.928 3.784 -0.856 RESID 75 (Y): CA 60.187 60.187 61.577 -1.389 RESID 75 (Y): CB 37.987 37.987 38.117 -0.130 RESID 75 (Y): H 8.717 8.717 7.922 0.795 RESID 76 (R): N 116.789 116.789 117.663 -0.874 RESID 76 (R): HA 3.634 3.634 4.041 -0.407 RESID 76 (R): CA 56.003 56.003 57.872 -1.869 RESID 76 (R): CB 27.476 27.476 29.345 -1.869 RESID 76 (R): H 6.809 6.809 7.461 -0.652 RESID 77 (I): N 117.721 117.721 119.371 -1.650 RESID 77 (I): HA 2.853 2.853 3.601 -0.748 RESID 77 (I): CA 65.599 65.599 64.559 1.040 RESID 77 (I): CB 36.937 36.937 37.054 -0.117 RESID 77 (I): H 7.316 7.316 7.252 0.064 RESID 78 (A): N 125.528 125.528 122.826 2.702 RESID 78 (A): HA 3.369 3.369 3.812 -0.443 RESID 78 (A): CA 55.876 55.876 54.953 0.923 RESID 78 (A): CB 17.833 17.833 18.031 -0.198 RESID 78 (A): H 8.788 8.788 7.482 1.306 RESID 79 (V): N 117.392 117.392 118.064 -0.672 RESID 79 (V): HA 2.819 2.819 3.584 -0.765 RESID 79 (V): CA 67.174 67.174 64.761 2.413 RESID 79 (V): CB 31.642 31.642 31.622 0.020 RESID 79 (V): H 8.046 8.046 7.496 0.550 RESID 80 (N): N 117.152 117.152 117.584 -0.432 RESID 80 (N): HA 4.368 4.368 4.506 -0.138 RESID 80 (N): CA 55.630 55.630 55.233 0.398 RESID 80 (N): CB 36.752 36.752 37.978 -1.226 RESID 80 (N): H 8.146 8.146 7.988 0.158 RESID 81 (T): N 119.140 119.140 117.784 1.356 RESID 81 (T): HA 3.795 3.795 4.135 -0.340 RESID 81 (T): CA 67.441 67.441 66.300 1.141 RESID 81 (T): CB 68.102 68.102 68.618 -0.516 RESID 81 (T): H 8.320 8.320 7.942 0.378 RESID 82 (A): N 124.957 124.957 123.337 1.620 RESID 82 (A): HA 3.789 3.789 4.021 -0.232 RESID 82 (A): CA 55.415 55.415 54.653 0.762 RESID 82 (A): CB 18.020 18.020 18.237 -0.217 RESID 82 (A): H 8.037 8.037 7.581 0.456 RESID 83 (K): N 116.190 116.190 116.925 -0.735 RESID 83 (K): HA 3.815 3.815 4.015 -0.200 RESID 83 (K): CA 60.160 60.160 59.126 1.034 RESID 83 (K): CB 32.312 32.312 32.301 0.011 RESID 83 (K): H 8.314 8.314 7.950 0.364 RESID 84 (N): N 117.083 117.083 118.181 -1.098 RESID 84 (N): HA 4.486 4.486 4.531 -0.045 RESID 84 (N): CA 55.213 55.213 55.155 0.058 RESID 84 (N): CB 38.461 38.461 38.252 0.209 RESID 84 (N): H 8.004 8.004 7.753 0.251 RESID 85 (Y): N 122.935 122.935 121.236 1.699 RESID 85 (Y): HA 4.147 4.147 4.305 -0.158 RESID 85 (Y): CA 61.408 61.408 61.120 0.288 RESID 85 (Y): CB 38.428 38.428 38.725 -0.297 RESID 85 (Y): H 7.935 7.935 7.528 0.407 RESID 86 (L): N 119.119 119.119 117.380 1.739 RESID 86 (L): HA 3.998 3.998 4.090 -0.092 RESID 86 (L): CA 57.647 57.647 57.018 0.629 RESID 86 (L): CB 41.906 41.906 42.282 -0.377 RESID 86 (L): H 7.810 7.810 7.590 0.220 RESID 87 (V): N 118.991 118.991 115.655 3.336 RESID 87 (V): HA 3.806 3.806 3.862 -0.056 RESID 87 (V): CA 64.989 64.989 64.877 0.112 RESID 87 (V): CB 32.126 32.126 30.583 1.543 RESID 87 (V): H 7.701 7.701 7.499 0.202 RESID 88 (A): N 123.643 123.643 120.709 2.934 RESID 88 (A): HA 4.088 4.088 4.042 0.046 RESID 88 (A): CA 54.188 54.188 53.228 0.960 RESID 88 (A): CB 18.460 18.460 18.604 -0.144 RESID 88 (A): H 7.978 7.978 7.119 0.859 RESID 89 (Q): N 116.659 116.659 116.754 -0.095 RESID 89 (Q): HA 4.024 4.024 4.180 -0.156 RESID 89 (Q): CA 56.818 56.818 56.864 -0.045 RESID 89 (Q): CB 28.776 28.776 28.808 -0.032 RESID 89 (Q): H 7.974 7.974 7.167 0.807 RESID 90 (G): N 107.464 107.464 107.756 -0.292 RESID 90 (G): CA 45.782 45.782 45.754 0.028 RESID 90 (G): H 7.967 7.967 7.853 0.114 RESID 91 (R): N 119.736 119.736 117.767 1.969 RESID 91 (R): HA 4.299 4.299 4.497 -0.198 RESID 91 (R): CA 56.216 56.216 55.296 0.920 RESID 91 (R): CB 30.805 30.805 29.721 1.084 RESID 91 (R): H 7.824 7.824 7.560 0.264 RESID 92 (R): N 120.592 120.592 121.164 -0.572 RESID 92 (R): HA 4.270 4.270 4.163 0.107 RESID 92 (R): CA 56.451 56.451 58.513 -2.062 RESID 92 (R): CB 30.658 30.658 30.267 0.392 RESID 92 (R): H 8.038 8.038 7.659 0.379 RESID 93 (L): N 122.274 122.274 117.123 5.151 RESID 93 (L): HA 4.258 4.258 4.626 -0.368 RESID 93 (L): CA 55.463 55.463 54.373 1.090 RESID 93 (L): CB 42.203 42.203 42.540 -0.337 RESID 93 (L): H 8.147 8.147 7.797 0.350 RESID 94 (E): N 120.794 120.794 119.929 0.865 RESID 94 (E): HA 4.249 4.249 4.490 -0.241 RESID 94 (E): CA 56.557 56.557 55.955 0.602 RESID 94 (E): CB 30.103 30.103 32.899 -2.796 RESID 94 (E): H 8.241 8.241 7.497 0.744 RESID 95 (L): N 122.290 122.290 123.525 -1.235 RESID 95 (L): HA 4.312 4.312 4.477 -0.165 RESID 95 (L): CA 55.080 55.080 55.377 -0.297 RESID 95 (L): CB 42.130 42.130 42.137 -0.007 RESID 95 (L): H 8.068 8.068 8.246 -0.178 N HA C CA CB H RESID 5 (L): 3.841 -0.035 ----- -0.302 0.302 0.790 RESID 6 (T): 5.477 0.155 ----- 0.105 0.549 0.107 RESID 7 (D): 2.101 -0.164 ----- 0.102 -0.893 0.033 RESID 8 (Q): -2.896 -0.183 ----- 1.073 -0.810 1.041 RESID 9 (V): 0.413 -0.414 ----- 2.314 0.180 -0.299 RESID 10 (L): -1.832 -0.224 ----- 0.673 -0.357 0.380 RESID 11 (V): 0.338 -0.232 ----- 1.097 0.342 1.169 RESID 12 (E): -0.396 0.083 ----- 0.584 -0.660 0.277 RESID 13 (R): -2.628 -0.119 ----- 0.942 -2.467 0.345 RESID 14 (V): 2.152 -0.350 ----- 0.874 -0.311 0.927 RESID 15 (Q): 1.657 0.001 ----- 0.491 -0.433 0.984 RESID 16 (K): -0.446 0.080 ----- 0.259 -0.230 0.165 RESID 17 (G): -0.946 ----- ----- 0.520 ----- 0.178 RESID 18 (D): 0.033 0.089 ----- -0.996 -0.737 0.666 RESID 19 (Q): -1.257 -0.185 ----- 0.919 -0.215 -0.397 RESID 20 (K): -0.307 -0.098 ----- 0.684 -0.556 -0.061 RESID 21 (A): -0.248 -0.172 ----- -0.295 0.425 -0.789 RESID 22 (F): -1.517 -0.258 ----- 1.223 -1.032 -0.000 RESID 23 (N): -3.402 -0.137 ----- -0.196 -0.298 0.028 RESID 24 (L): -1.903 -0.093 ----- 0.456 0.344 -0.270 RESID 25 (L): -0.340 -0.169 ----- 0.736 -0.104 -0.205 RESID 26 (V): 0.515 0.147 ----- -0.560 -0.113 -0.243 RESID 27 (V): -1.128 -0.023 ----- 0.283 0.434 0.409 RESID 28 (R): -0.096 -0.176 ----- 0.815 0.833 0.162 RESID 29 (Y): -3.123 0.091 ----- 2.176 1.673 0.383 RESID 30 (Q): 1.788 -0.146 ----- 1.812 -0.894 0.969 RESID 31 (H): 1.460 -0.057 ----- 0.225 -0.511 0.272 RESID 32 (K): 1.461 -0.195 ----- 0.359 0.061 0.254 RESID 33 (V): 0.091 -0.193 ----- 2.022 -0.442 0.250 RESID 34 (A): 1.823 -0.347 ----- 0.812 -0.497 0.783 RESID 35 (S): 0.954 -0.296 ----- 0.826 -0.609 0.199 RESID 36 (L): 1.358 -0.305 ----- 0.679 0.572 0.342 RESID 37 (V): -1.143 -0.476 ----- 0.909 -0.165 0.366 RESID 38 (S): 1.605 -0.078 ----- 0.605 0.067 0.424 RESID 39 (R): -0.263 0.002 ----- 0.069 -0.377 -0.005 RESID 40 (Y): -1.336 -0.195 ----- 1.301 1.682 -0.016 RESID 41 (V): -1.472 0.152 ----- -0.262 -0.197 -0.466 RESID 42 (P): ----- -0.352 ----- 0.021 -0.161 ----- RESID 43 (S): 1.299 -0.178 ----- 1.920 0.189 0.146 RESID 44 (G): -1.288 ----- ----- 0.818 ----- 0.599 RESID 45 (D): -1.968 0.033 ----- 0.732 0.485 -0.238 RESID 46 (V): -2.508 -0.530 ----- 0.448 0.803 -0.335 RESID 47 (P): ----- -0.154 ----- 0.735 -2.703 ----- RESID 48 (D): -2.068 -0.109 ----- 0.542 -0.271 0.042 RESID 49 (V): 2.001 -0.313 ----- 0.521 -0.719 -0.009 RESID 50 (V): -0.317 -0.354 ----- 0.663 0.124 0.195 RESID 51 (Q): -2.121 0.032 ----- 0.488 0.172 0.209 RESID 52 (E): -0.732 -0.122 ----- 0.984 -0.165 0.227 RESID 53 (A): -1.428 -0.373 ----- 0.644 -1.591 0.872 RESID 54 (F): -3.150 -0.273 ----- 2.643 -0.166 0.230 RESID 55 (I): 1.576 0.008 ----- 2.085 0.042 0.618 RESID 56 (K): -0.265 -0.256 ----- 1.475 -0.007 0.043 RESID 57 (A): -2.086 -0.412 ----- -0.106 -0.194 0.437 RESID 58 (Y): -3.203 -0.222 ----- 0.213 -0.549 0.306 RESID 59 (R): -0.647 -0.360 ----- 1.050 0.053 0.618 RESID 60 (A): -1.603 0.345 ----- -0.731 0.813 0.136 RESID 61 (L): 3.996 -0.030 ----- 1.121 0.171 -0.546 RESID 62 (D): -1.798 -0.150 ----- 0.827 -0.793 -0.096 RESID 63 (S): -1.764 0.091 ----- 0.939 0.284 0.565 RESID 64 (F): 0.740 0.260 ----- -1.834 -1.034 -0.071 RESID 65 (R): 8.792 -0.259 ----- 2.229 0.415 3.207 RESID 66 (G): -3.460 ----- ----- 1.509 ----- -0.656 RESID 67 (D): 1.052 0.037 ----- 0.513 -0.268 -0.171 RESID 68 (S): -1.553 -0.022 ----- -0.778 2.352 0.310 RESID 69 (A): -2.182 0.143 ----- 0.151 -0.873 1.040 RESID 70 (F): 5.199 -0.116 ----- 1.385 -0.536 0.843 RESID 71 (Y): -0.553 -0.429 ----- 0.305 -0.872 1.164 RESID 72 (T): -1.874 1.432 ----- -4.033 0.375 -1.151 RESID 73 (W): 1.150 -0.630 ----- 2.106 -0.650 -0.424 RESID 74 (L): -2.689 -0.404 ----- -0.050 0.156 0.143 RESID 75 (Y): 0.852 -0.856 ----- -1.389 -0.130 0.795 RESID 76 (R): -0.874 -0.407 ----- -1.869 -1.869 -0.652 RESID 77 (I): -1.650 -0.748 ----- 1.040 -0.117 0.064 RESID 78 (A): 2.702 -0.443 ----- 0.923 -0.198 1.306 RESID 79 (V): -0.672 -0.765 ----- 2.413 0.020 0.550 RESID 80 (N): -0.432 -0.138 ----- 0.398 -1.226 0.158 RESID 81 (T): 1.356 -0.340 ----- 1.141 -0.516 0.378 RESID 82 (A): 1.620 -0.232 ----- 0.762 -0.217 0.456 RESID 83 (K): -0.735 -0.200 ----- 1.034 0.011 0.364 RESID 84 (N): -1.098 -0.045 ----- 0.058 0.209 0.251 RESID 85 (Y): 1.699 -0.158 ----- 0.288 -0.297 0.407 RESID 86 (L): 1.739 -0.092 ----- 0.629 -0.377 0.220 RESID 87 (V): 3.336 -0.056 ----- 0.112 1.543 0.202 RESID 88 (A): 2.934 0.046 ----- 0.960 -0.144 0.859 RESID 89 (Q): -0.095 -0.156 ----- -0.045 -0.032 0.807 RESID 90 (G): -0.292 ----- ----- 0.028 ----- 0.114 RESID 91 (R): 1.969 -0.198 ----- 0.920 1.084 0.264 RESID 92 (R): -0.572 0.107 ----- -2.062 0.392 0.379 RESID 93 (L): 5.151 -0.368 ----- 1.090 -0.337 0.350 RESID 94 (E): 0.865 -0.241 ----- 0.602 -2.796 0.744 RESID 95 (L): -1.235 -0.165 ----- -0.297 -0.007 -0.178 DATA CS_STAT_INFO N RMS: 2.176 ppm Count: 90 Average Difference: -0.052 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 96 Average Difference: 0.133 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 92 Average Difference: -0.541 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 0.827 ppm Count: 88 Average Difference: 0.181 +/- 0.812 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 90 Average Difference: -0.280 +/- 0.555 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 120.879 0.969 RESID 4 (Q): HA 4.307 4.307 4.502 -0.195 RESID 4 (Q): CA 55.724 55.724 55.714 0.010 RESID 4 (Q): CB 29.297 29.297 29.605 -0.308 RESID 4 (Q): H 8.500 8.500 8.476 0.024 RESID 5 (L): N 124.347 124.347 117.336 7.011 RESID 5 (L): HA 4.548 4.548 4.826 -0.278 RESID 5 (L): CA 53.785 53.785 53.347 0.438 RESID 5 (L): CB 41.886 41.886 41.443 0.443 RESID 5 (L): H 8.565 8.565 8.321 0.244 RESID 6 (T): N 114.442 114.442 111.765 2.677 RESID 6 (T): HA 4.353 4.353 4.190 0.163 RESID 6 (T): CA 61.195 61.195 62.154 -0.959 RESID 6 (T): CB 70.541 70.541 70.279 0.262 RESID 6 (T): H 7.950 7.950 7.765 0.185 RESID 7 (D): N 120.959 120.959 119.414 1.545 RESID 7 (D): HA 4.197 4.197 4.293 -0.096 RESID 7 (D): CA 57.820 57.820 57.123 0.697 RESID 7 (D): CB 39.621 39.621 40.478 -0.857 RESID 7 (D): H 9.008 9.008 9.055 -0.047 RESID 8 (Q): N 116.649 116.649 119.391 -2.742 RESID 8 (Q): HA 4.012 4.012 4.289 -0.277 RESID 8 (Q): CA 59.746 59.746 58.429 1.317 RESID 8 (Q): CB 28.188 28.188 28.468 -0.280 RESID 8 (Q): H 8.561 8.561 7.574 0.987 RESID 9 (V): N 120.579 120.579 120.934 -0.355 RESID 9 (V): HA 3.760 3.760 4.129 -0.369 RESID 9 (V): CA 66.108 66.108 64.140 1.968 RESID 9 (V): CB 31.558 31.558 31.378 0.180 RESID 9 (V): H 7.450 7.450 7.371 0.079 RESID 10 (L): N 119.806 119.806 120.503 -0.697 RESID 10 (L): HA 3.917 3.917 4.147 -0.230 RESID 10 (L): CA 58.415 58.415 57.294 1.121 RESID 10 (L): CB 41.299 41.299 41.570 -0.271 RESID 10 (L): H 7.865 7.865 8.053 -0.188 RESID 11 (V): N 119.041 119.041 118.845 0.196 RESID 11 (V): HA 3.280 3.280 3.537 -0.257 RESID 11 (V): CA 67.631 67.631 66.534 1.097 RESID 11 (V): CB 31.723 31.723 31.478 0.245 RESID 11 (V): H 8.734 8.734 7.394 1.340 RESID 12 (E): N 119.018 119.018 119.946 -0.928 RESID 12 (E): HA 4.110 4.110 4.304 -0.194 RESID 12 (E): CA 59.514 59.514 58.946 0.568 RESID 12 (E): CB 28.603 28.603 29.361 -0.758 RESID 12 (E): H 7.802 7.802 7.632 0.170 RESID 13 (R): N 117.242 117.242 119.633 -2.391 RESID 13 (R): HA 4.011 4.011 4.176 -0.165 RESID 13 (R): CA 60.016 60.016 58.935 1.081 RESID 13 (R): CB 27.737 27.737 30.237 -2.500 RESID 13 (R): H 8.107 8.107 7.675 0.432 RESID 14 (V): N 121.430 121.430 119.628 1.802 RESID 14 (V): HA 3.767 3.767 4.096 -0.329 RESID 14 (V): CA 66.462 66.462 66.073 0.389 RESID 14 (V): CB 31.616 31.616 32.190 -0.574 RESID 14 (V): H 8.435 8.435 7.547 0.888 RESID 15 (Q): N 120.667 120.667 117.531 3.136 RESID 15 (Q): HA 4.088 4.088 4.060 0.028 RESID 15 (Q): CA 58.628 58.628 57.786 0.842 RESID 15 (Q): CB 27.995 27.995 28.152 -0.157 RESID 15 (Q): H 8.670 8.670 7.785 0.885 RESID 16 (K): N 116.797 116.797 119.519 -2.722 RESID 16 (K): HA 4.374 4.374 4.173 0.201 RESID 16 (K): CA 56.278 56.278 56.484 -0.206 RESID 16 (K): CB 32.299 32.299 32.872 -0.573 RESID 16 (K): H 7.700 7.700 7.658 0.042 RESID 17 (G): N 107.001 107.001 106.895 0.106 RESID 17 (G): CA 45.608 45.608 44.571 1.037 RESID 17 (G): H 7.927 7.927 7.741 0.186 RESID 18 (D): N 121.666 121.666 121.907 -0.241 RESID 18 (D): HA 4.769 4.769 4.708 0.061 RESID 18 (D): CA 52.999 52.999 54.144 -1.145 RESID 18 (D): CB 40.814 40.814 41.734 -0.920 RESID 18 (D): H 8.255 8.255 7.699 0.556 RESID 19 (Q): N 124.874 124.874 127.304 -2.430 RESID 19 (Q): HA 4.150 4.150 4.314 -0.164 RESID 19 (Q): CA 58.922 58.922 57.869 1.053 RESID 19 (Q): CB 28.759 28.759 28.839 -0.080 RESID 19 (Q): H 8.392 8.392 8.936 -0.544 RESID 20 (K): N 119.006 119.006 119.572 -0.566 RESID 20 (K): HA 4.118 4.118 4.223 -0.105 RESID 20 (K): CA 58.642 58.642 57.933 0.709 RESID 20 (K): CB 31.678 31.678 32.187 -0.509 RESID 20 (K): H 8.348 8.348 8.358 -0.010 RESID 21 (A): N 121.687 121.687 122.363 -0.676 RESID 21 (A): HA 4.010 4.010 4.147 -0.137 RESID 21 (A): CA 54.485 54.485 54.998 -0.513 RESID 21 (A): CB 18.634 18.634 18.318 0.316 RESID 21 (A): H 7.500 7.500 8.481 -0.981 RESID 22 (F): N 117.219 117.219 118.116 -0.897 RESID 22 (F): HA 3.994 3.994 4.309 -0.316 RESID 22 (F): CA 61.907 61.907 60.437 1.470 RESID 22 (F): CB 38.571 38.571 39.759 -1.188 RESID 22 (F): H 7.810 7.810 7.539 0.271 RESID 23 (N): N 115.600 115.600 118.888 -3.288 RESID 23 (N): HA 4.163 4.163 4.266 -0.103 RESID 23 (N): CA 56.264 56.264 56.441 -0.177 RESID 23 (N): CB 38.131 38.131 38.409 -0.278 RESID 23 (N): H 7.711 7.711 7.854 -0.143 RESID 24 (L): N 117.605 117.605 119.189 -1.584 RESID 24 (L): HA 3.999 3.999 4.140 -0.141 RESID 24 (L): CA 57.811 57.811 57.194 0.617 RESID 24 (L): CB 41.367 41.367 41.635 -0.268 RESID 24 (L): H 7.344 7.344 7.588 -0.244 RESID 25 (L): N 120.426 120.426 120.613 -0.187 RESID 25 (L): HA 3.938 3.938 3.982 -0.044 RESID 25 (L): CA 57.863 57.863 57.384 0.479 RESID 25 (L): CB 41.479 41.479 41.645 -0.167 RESID 25 (L): H 7.036 7.036 7.307 -0.271 RESID 26 (V): N 119.676 119.676 119.309 0.367 RESID 26 (V): HA 2.857 2.857 2.707 0.150 RESID 26 (V): CA 65.821 65.821 66.178 -0.357 RESID 26 (V): CB 30.816 30.816 30.574 0.242 RESID 26 (V): H 7.369 7.369 7.871 -0.502 RESID 27 (V): N 117.098 117.098 117.424 -0.326 RESID 27 (V): HA 3.542 3.542 3.652 -0.110 RESID 27 (V): CA 65.837 65.837 65.332 0.505 RESID 27 (V): CB 31.728 31.728 30.855 0.873 RESID 27 (V): H 7.816 7.816 7.401 0.415 RESID 28 (R): N 118.592 118.592 119.770 -1.178 RESID 28 (R): HA 3.838 3.838 3.917 -0.079 RESID 28 (R): CA 59.356 59.356 58.698 0.658 RESID 28 (R): CB 31.069 31.069 30.191 0.878 RESID 28 (R): H 7.491 7.491 7.385 0.106 RESID 29 (Y): N 112.635 112.635 115.762 -3.127 RESID 29 (Y): HA 4.945 4.945 4.945 -0.000 RESID 29 (Y): CA 60.438 60.438 57.920 2.518 RESID 29 (Y): CB 40.619 40.619 39.182 1.437 RESID 29 (Y): H 7.675 7.675 7.504 0.171 RESID 30 (Q): N 123.043 123.043 122.042 1.001 RESID 30 (Q): HA 4.119 4.119 4.310 -0.191 RESID 30 (Q): CA 61.409 61.409 60.068 1.341 RESID 30 (Q): CB 26.933 26.933 28.471 -1.538 RESID 30 (Q): H 9.056 9.056 8.079 0.977 RESID 31 (H): N 118.704 118.704 117.149 1.555 RESID 31 (H): HA 4.435 4.435 4.527 -0.092 RESID 31 (H): CA 59.580 59.580 58.610 0.970 RESID 31 (H): CB 29.396 29.396 30.152 -0.756 RESID 31 (H): H 8.616 8.616 8.640 -0.024 RESID 32 (K): N 122.594 122.594 119.586 3.008 RESID 32 (K): HA 4.029 4.029 4.189 -0.160 RESID 32 (K): CA 59.869 59.869 59.020 0.849 RESID 32 (K): CB 32.580 32.580 32.803 -0.223 RESID 32 (K): H 7.848 7.848 7.486 0.362 RESID 33 (V): N 119.621 119.621 119.837 -0.216 RESID 33 (V): HA 3.480 3.480 3.903 -0.423 RESID 33 (V): CA 66.671 66.671 64.310 2.361 RESID 33 (V): CB 31.142 31.142 31.480 -0.338 RESID 33 (V): H 8.653 8.653 8.755 -0.102 RESID 34 (A): N 122.622 122.622 122.527 0.095 RESID 34 (A): HA 3.736 3.736 4.021 -0.285 RESID 34 (A): CA 55.762 55.762 55.140 0.622 RESID 34 (A): CB 17.681 17.681 18.189 -0.508 RESID 34 (A): H 8.498 8.498 7.732 0.766 RESID 35 (S): N 113.674 113.674 114.660 -0.986 RESID 35 (S): HA 4.040 4.040 4.183 -0.143 RESID 35 (S): CA 61.765 61.765 60.909 0.856 RESID 35 (S): CB 62.766 62.766 62.999 -0.233 RESID 35 (S): H 7.897 7.897 7.523 0.374 RESID 36 (L): N 123.203 123.203 122.773 0.430 RESID 36 (L): HA 3.992 3.992 4.234 -0.242 RESID 36 (L): CA 57.863 57.863 57.563 0.300 RESID 36 (L): CB 42.718 42.718 41.864 0.854 RESID 36 (L): H 7.494 7.494 7.202 0.292 RESID 37 (V): N 114.122 114.122 115.863 -1.741 RESID 37 (V): HA 3.627 3.627 4.089 -0.462 RESID 37 (V): CA 65.879 65.879 65.065 0.814 RESID 37 (V): CB 31.214 31.214 31.107 0.107 RESID 37 (V): H 8.530 8.530 8.146 0.384 RESID 38 (S): N 116.259 116.259 116.810 -0.551 RESID 38 (S): HA 4.276 4.276 4.337 -0.061 RESID 38 (S): CA 60.898 60.898 61.142 -0.244 RESID 38 (S): CB 63.143 63.143 63.011 0.132 RESID 38 (S): H 8.136 8.136 7.741 0.395 RESID 39 (R): N 119.029 119.029 118.509 0.520 RESID 39 (R): HA 3.995 3.995 3.968 0.027 RESID 39 (R): CA 57.640 57.640 57.584 0.056 RESID 39 (R): CB 29.719 29.719 30.084 -0.365 RESID 39 (R): H 7.310 7.310 7.197 0.113 RESID 40 (Y): N 114.123 114.123 115.395 -1.272 RESID 40 (Y): HA 4.472 4.472 4.682 -0.210 RESID 40 (Y): CA 59.298 59.298 57.824 1.474 RESID 40 (Y): CB 42.809 42.809 40.915 1.894 RESID 40 (Y): H 7.786 7.786 7.764 0.022 RESID 41 (V): N 112.721 112.721 114.290 -1.569 RESID 41 (V): HA 4.853 4.853 4.718 0.135 RESID 41 (V): CA 57.942 57.942 58.232 -0.290 RESID 41 (V): CB 33.171 33.171 33.478 -0.307 RESID 41 (V): H 7.388 7.388 7.780 -0.392 RESID 42 (P): HA 4.415 4.415 4.785 -0.370 RESID 42 (P): CA 62.645 62.645 62.611 0.034 RESID 42 (P): CB 32.603 32.603 32.803 -0.200 RESID 43 (S): N 116.784 116.784 115.617 1.167 RESID 43 (S): HA 4.009 4.009 4.193 -0.184 RESID 43 (S): CA 62.098 62.098 60.159 1.939 RESID 43 (S): CB 62.862 62.862 62.684 0.178 RESID 43 (S): H 8.602 8.602 8.463 0.139 RESID 44 (G): N 107.756 107.756 109.077 -1.321 RESID 44 (G): CA 46.503 46.503 45.692 0.811 RESID 44 (G): H 8.812 8.812 8.216 0.596 RESID 45 (D): N 117.822 117.822 119.825 -2.003 RESID 45 (D): HA 4.875 4.875 4.810 0.065 RESID 45 (D): CA 54.770 54.770 54.005 0.764 RESID 45 (D): CB 42.593 42.593 42.191 0.402 RESID 45 (D): H 7.764 7.764 8.032 -0.268 RESID 46 (V): N 119.385 119.385 121.875 -2.490 RESID 46 (V): HA 3.233 3.233 3.741 -0.508 RESID 46 (V): CA 68.546 68.546 68.425 0.121 RESID 46 (V): CB 29.851 29.851 29.345 0.506 RESID 46 (V): H 7.148 7.148 7.493 -0.345 RESID 47 (P): HA 4.113 4.113 4.276 -0.163 RESID 47 (P): CA 66.527 66.527 65.910 0.617 RESID 47 (P): CB 28.496 28.496 31.348 -2.852 RESID 48 (D): N 116.654 116.654 118.579 -1.925 RESID 48 (D): HA 4.384 4.384 4.510 -0.126 RESID 48 (D): CA 57.268 57.268 56.631 0.637 RESID 48 (D): CB 40.657 40.657 40.897 -0.240 RESID 48 (D): H 7.473 7.473 7.457 0.016 RESID 49 (V): N 121.848 121.848 119.919 1.929 RESID 49 (V): HA 3.364 3.364 3.662 -0.298 RESID 49 (V): CA 66.354 66.354 65.706 0.648 RESID 49 (V): CB 30.961 30.961 31.751 -0.790 RESID 49 (V): H 7.600 7.600 7.715 -0.115 RESID 50 (V): N 119.961 119.961 120.246 -0.285 RESID 50 (V): HA 3.176 3.176 3.560 -0.384 RESID 50 (V): CA 67.270 67.270 66.600 0.670 RESID 50 (V): CB 31.662 31.662 31.621 0.041 RESID 50 (V): H 8.567 8.567 8.360 0.207 RESID 51 (Q): N 116.203 116.203 118.569 -2.366 RESID 51 (Q): HA 4.204 4.204 4.250 -0.046 RESID 51 (Q): CA 59.334 59.334 58.575 0.759 RESID 51 (Q): CB 28.717 28.717 28.485 0.232 RESID 51 (Q): H 7.802 7.802 7.713 0.089 RESID 52 (E): N 119.616 119.616 119.840 -0.224 RESID 52 (E): HA 4.085 4.085 4.202 -0.117 RESID 52 (E): CA 59.267 59.267 58.356 0.911 RESID 52 (E): CB 29.178 29.178 29.547 -0.369 RESID 52 (E): H 7.880 7.880 7.684 0.196 RESID 53 (A): N 120.964 120.964 121.967 -1.003 RESID 53 (A): HA 3.713 3.713 4.120 -0.407 RESID 53 (A): CA 55.176 55.176 54.365 0.811 RESID 53 (A): CB 16.573 16.573 18.318 -1.745 RESID 53 (A): H 8.381 8.381 7.415 0.966 RESID 54 (F): N 113.370 113.370 117.530 -4.160 RESID 54 (F): HA 4.329 4.329 4.573 -0.244 RESID 54 (F): CA 63.496 63.496 61.166 2.329 RESID 54 (F): CB 39.097 39.097 39.284 -0.187 RESID 54 (F): H 7.942 7.942 7.748 0.194 RESID 55 (I): N 121.983 121.983 120.142 1.841 RESID 55 (I): HA 3.946 3.946 3.948 -0.002 RESID 55 (I): CA 64.969 64.969 63.611 1.358 RESID 55 (I): CB 37.589 37.589 37.692 -0.103 RESID 55 (I): H 8.373 8.373 7.849 0.524 RESID 56 (K): N 120.661 120.661 120.745 -0.084 RESID 56 (K): HA 3.860 3.860 4.160 -0.300 RESID 56 (K): CA 59.835 59.835 58.419 1.416 RESID 56 (K): CB 31.904 31.904 31.944 -0.040 RESID 56 (K): H 8.318 8.318 7.780 0.538 RESID 57 (A): N 119.884 119.884 122.109 -2.225 RESID 57 (A): HA 3.784 3.784 4.189 -0.405 RESID 57 (A): CA 54.552 54.552 54.733 -0.181 RESID 57 (A): CB 18.251 18.251 18.467 -0.216 RESID 57 (A): H 7.937 7.937 7.511 0.426 RESID 58 (Y): N 116.541 116.541 119.688 -3.147 RESID 58 (Y): HA 3.549 3.549 3.799 -0.250 RESID 58 (Y): CA 61.528 61.528 61.419 0.109 RESID 58 (Y): CB 37.885 37.885 38.499 -0.614 RESID 58 (Y): H 8.404 8.404 8.184 0.220 RESID 59 (R): N 116.321 116.321 115.659 0.662 RESID 59 (R): HA 3.791 3.791 4.154 -0.363 RESID 59 (R): CA 58.500 58.500 57.162 1.338 RESID 59 (R): CB 30.268 30.268 30.343 -0.075 RESID 59 (R): H 8.404 8.404 7.742 0.662 RESID 60 (A): N 118.867 118.867 120.326 -1.459 RESID 60 (A): HA 4.879 4.879 4.646 0.233 RESID 60 (A): CA 51.372 51.372 52.172 -0.800 RESID 60 (A): CB 20.539 20.539 20.158 0.381 RESID 60 (A): H 7.630 7.630 7.347 0.283 RESID 61 (L): N 124.902 124.902 121.089 3.813 RESID 61 (L): HA 4.094 4.094 4.133 -0.039 RESID 61 (L): CA 58.442 58.442 57.432 1.010 RESID 61 (L): CB 42.290 42.290 42.136 0.154 RESID 61 (L): H 7.598 7.598 8.121 -0.523 RESID 62 (D): N 117.094 117.094 118.846 -1.752 RESID 62 (D): HA 4.345 4.345 4.518 -0.173 RESID 62 (D): CA 56.690 56.690 55.882 0.808 RESID 62 (D): CB 39.812 39.812 40.523 -0.711 RESID 62 (D): H 8.686 8.686 8.823 -0.137 RESID 63 (S): N 112.854 112.854 114.687 -1.833 RESID 63 (S): HA 4.554 4.554 4.538 0.016 RESID 63 (S): CA 58.052 58.052 57.841 0.211 RESID 63 (S): CB 64.719 64.719 64.135 0.584 RESID 63 (S): H 7.969 7.969 7.429 0.539 RESID 64 (F): N 125.623 125.623 123.929 1.694 RESID 64 (F): HA 4.238 4.238 3.955 0.283 RESID 64 (F): CA 56.826 56.826 58.570 -1.744 RESID 64 (F): CB 38.210 38.210 39.418 -1.208 RESID 64 (F): H 7.383 7.383 7.477 -0.094 RESID 65 (R): N 133.273 133.273 123.510 9.763 RESID 65 (R): HA 3.861 3.861 4.136 -0.275 RESID 65 (R): CA 57.826 57.826 55.720 2.106 RESID 65 (R): CB 31.054 31.054 30.510 0.544 RESID 65 (R): H 10.968 10.968 7.924 3.044 RESID 66 (G): N 103.283 103.283 106.765 -3.482 RESID 66 (G): CA 46.309 46.309 44.695 1.614 RESID 66 (G): H 5.673 5.673 6.224 -0.551 RESID 67 (D): N 120.001 120.001 119.164 0.837 RESID 67 (D): HA 4.551 4.551 4.573 -0.022 RESID 67 (D): CA 55.488 55.488 55.090 0.398 RESID 67 (D): CB 40.655 40.655 41.054 -0.399 RESID 67 (D): H 7.960 7.960 8.090 -0.130 RESID 68 (S): N 110.787 110.787 112.043 -1.256 RESID 68 (S): HA 4.633 4.633 4.642 -0.009 RESID 68 (S): CA 56.762 56.762 57.549 -0.787 RESID 68 (S): CB 67.439 67.439 65.038 2.401 RESID 68 (S): H 7.692 7.692 7.380 0.312 RESID 69 (A): N 122.464 122.464 124.089 -1.625 RESID 69 (A): HA 4.692 4.692 4.414 0.278 RESID 69 (A): CA 52.674 52.674 52.763 -0.089 RESID 69 (A): CB 18.751 18.751 19.544 -0.793 RESID 69 (A): H 9.726 9.726 8.657 1.069 RESID 70 (F): N 127.188 127.188 122.251 4.937 RESID 70 (F): HA 4.085 4.085 4.178 -0.093 RESID 70 (F): CA 62.108 62.108 61.339 0.769 RESID 70 (F): CB 39.054 39.054 39.810 -0.756 RESID 70 (F): H 9.774 9.774 8.778 0.996 RESID 71 (Y): N 117.533 117.533 118.179 -0.646 RESID 71 (Y): HA 3.449 3.449 3.905 -0.456 RESID 71 (Y): CA 61.684 61.684 60.906 0.778 RESID 71 (Y): CB 37.072 37.072 37.987 -0.915 RESID 71 (Y): H 9.720 9.720 8.762 0.958 RESID 72 (T): N 114.574 114.574 116.157 -1.583 RESID 72 (T): HA 5.436 5.436 3.919 1.517 RESID 72 (T): CA 63.426 63.426 66.684 -3.258 RESID 72 (T): CB 68.762 68.762 68.323 0.439 RESID 72 (T): H 6.675 6.675 7.820 -1.145 RESID 73 (W): N 123.561 123.561 123.365 0.196 RESID 73 (W): HA 3.956 3.956 4.547 -0.591 RESID 73 (W): CA 62.112 62.112 60.214 1.899 RESID 73 (W): CB 28.971 28.971 29.437 -0.466 RESID 73 (W): H 6.924 6.924 7.302 -0.378 RESID 74 (L): N 118.760 118.760 121.392 -2.632 RESID 74 (L): HA 2.960 2.960 3.354 -0.394 RESID 74 (L): CA 57.105 57.105 56.961 0.144 RESID 74 (L): CB 41.503 41.503 41.388 0.115 RESID 74 (L): H 7.903 7.903 7.912 -0.009 RESID 75 (Y): N 119.616 119.616 118.525 1.091 RESID 75 (Y): HA 2.928 2.928 3.735 -0.807 RESID 75 (Y): CA 60.187 60.187 61.253 -1.066 RESID 75 (Y): CB 37.987 37.987 38.060 -0.073 RESID 75 (Y): H 8.717 8.717 8.121 0.596 RESID 76 (R): N 116.789 116.789 117.464 -0.675 RESID 76 (R): HA 3.634 3.634 4.033 -0.399 RESID 76 (R): CA 56.003 56.003 58.114 -2.111 RESID 76 (R): CB 27.476 27.476 29.670 -2.194 RESID 76 (R): H 6.809 6.809 7.466 -0.657 RESID 77 (I): N 117.721 117.721 119.559 -1.838 RESID 77 (I): HA 2.853 2.853 3.597 -0.744 RESID 77 (I): CA 65.599 65.599 64.448 1.151 RESID 77 (I): CB 36.937 36.937 37.206 -0.269 RESID 77 (I): H 7.316 7.316 7.159 0.157 RESID 78 (A): N 125.528 125.528 123.219 2.309 RESID 78 (A): HA 3.369 3.369 3.838 -0.469 RESID 78 (A): CA 55.876 55.876 54.850 1.026 RESID 78 (A): CB 17.833 17.833 18.122 -0.289 RESID 78 (A): H 8.788 8.788 7.995 0.793 RESID 79 (V): N 117.392 117.392 117.675 -0.283 RESID 79 (V): HA 2.819 2.819 3.458 -0.639 RESID 79 (V): CA 67.174 67.174 64.966 2.208 RESID 79 (V): CB 31.642 31.642 31.982 -0.340 RESID 79 (V): H 8.046 8.046 7.620 0.426 RESID 80 (N): N 117.152 117.152 117.065 0.087 RESID 80 (N): HA 4.368 4.368 4.521 -0.153 RESID 80 (N): CA 55.630 55.630 55.094 0.536 RESID 80 (N): CB 36.752 36.752 38.105 -1.353 RESID 80 (N): H 8.146 8.146 7.645 0.501 RESID 81 (T): N 119.140 119.140 117.980 1.160 RESID 81 (T): HA 3.795 3.795 4.046 -0.251 RESID 81 (T): CA 67.441 67.441 66.721 0.720 RESID 81 (T): CB 68.102 68.102 68.550 -0.449 RESID 81 (T): H 8.320 8.320 8.118 0.202 RESID 82 (A): N 124.957 124.957 122.746 2.211 RESID 82 (A): HA 3.789 3.789 4.059 -0.270 RESID 82 (A): CA 55.415 55.415 54.704 0.711 RESID 82 (A): CB 18.020 18.020 18.265 -0.245 RESID 82 (A): H 8.037 8.037 7.678 0.359 RESID 83 (K): N 116.190 116.190 117.472 -1.282 RESID 83 (K): HA 3.815 3.815 4.037 -0.222 RESID 83 (K): CA 60.160 60.160 58.834 1.326 RESID 83 (K): CB 32.312 32.312 32.465 -0.153 RESID 83 (K): H 8.314 8.314 7.583 0.731 RESID 84 (N): N 117.083 117.083 117.752 -0.669 RESID 84 (N): HA 4.486 4.486 4.504 -0.018 RESID 84 (N): CA 55.213 55.213 55.224 -0.011 RESID 84 (N): CB 38.461 38.461 38.245 0.216 RESID 84 (N): H 8.004 8.004 7.941 0.063 RESID 85 (Y): N 122.935 122.935 121.227 1.708 RESID 85 (Y): HA 4.147 4.147 4.272 -0.125 RESID 85 (Y): CA 61.408 61.408 61.385 0.023 RESID 85 (Y): CB 38.428 38.428 38.659 -0.231 RESID 85 (Y): H 7.935 7.935 7.543 0.392 RESID 86 (L): N 119.119 119.119 117.162 1.957 RESID 86 (L): HA 3.998 3.998 3.984 0.014 RESID 86 (L): CA 57.647 57.647 57.117 0.530 RESID 86 (L): CB 41.906 41.906 41.853 0.053 RESID 86 (L): H 7.810 7.810 7.470 0.340 RESID 87 (V): N 118.991 118.991 114.136 4.855 RESID 87 (V): HA 3.806 3.806 4.039 -0.233 RESID 87 (V): CA 64.989 64.989 63.733 1.256 RESID 87 (V): CB 32.126 32.126 30.874 1.252 RESID 87 (V): H 7.701 7.701 7.246 0.455 RESID 88 (A): N 123.643 123.643 122.796 0.847 RESID 88 (A): HA 4.088 4.088 4.117 -0.029 RESID 88 (A): CA 54.188 54.188 54.622 -0.434 RESID 88 (A): CB 18.460 18.460 18.235 0.225 RESID 88 (A): H 7.978 7.978 7.513 0.465 RESID 89 (Q): N 116.659 116.659 115.821 0.838 RESID 89 (Q): HA 4.024 4.024 4.337 -0.313 RESID 89 (Q): CA 56.818 56.818 56.883 -0.065 RESID 89 (Q): CB 28.776 28.776 29.343 -0.567 RESID 89 (Q): H 7.974 7.974 7.607 0.367 RESID 90 (G): N 107.464 107.464 108.126 -0.662 RESID 90 (G): CA 45.782 45.782 45.831 -0.049 RESID 90 (G): H 7.967 7.967 7.639 0.328 RESID 91 (R): N 119.736 119.736 118.192 1.544 RESID 91 (R): HA 4.299 4.299 4.792 -0.493 RESID 91 (R): CA 56.216 56.216 55.123 1.093 RESID 91 (R): CB 30.805 30.805 30.307 0.498 RESID 91 (R): H 7.824 7.824 7.450 0.374 RESID 92 (R): N 120.592 120.592 119.658 0.934 RESID 92 (R): HA 4.270 4.270 4.247 0.023 RESID 92 (R): CA 56.451 56.451 58.137 -1.686 RESID 92 (R): CB 30.658 30.658 30.631 0.028 RESID 92 (R): H 8.038 8.038 7.368 0.670 RESID 93 (L): N 122.274 122.274 117.772 4.502 RESID 93 (L): HA 4.258 4.258 4.467 -0.209 RESID 93 (L): CA 55.463 55.463 55.545 -0.082 RESID 93 (L): CB 42.203 42.203 43.132 -0.929 RESID 93 (L): H 8.147 8.147 7.579 0.568 RESID 94 (E): N 120.794 120.794 119.520 1.274 RESID 94 (E): HA 4.249 4.249 4.428 -0.179 RESID 94 (E): CA 56.557 56.557 55.649 0.908 RESID 94 (E): CB 30.103 30.103 32.590 -2.487 RESID 94 (E): H 8.241 8.241 7.507 0.734 RESID 95 (L): N 122.290 122.290 121.605 0.685 RESID 95 (L): HA 4.312 4.312 4.017 0.295 RESID 95 (L): CA 55.080 55.080 55.470 -0.390 RESID 95 (L): CB 42.130 42.130 41.104 1.026 RESID 95 (L): H 8.068 8.068 8.631 -0.563 N HA C CA CB H RESID 5 (L): 7.011 -0.278 ----- 0.438 0.443 0.244 RESID 6 (T): 2.677 0.163 ----- -0.959 0.262 0.185 RESID 7 (D): 1.545 -0.096 ----- 0.697 -0.857 -0.047 RESID 8 (Q): -2.742 -0.277 ----- 1.317 -0.280 0.987 RESID 9 (V): -0.355 -0.369 ----- 1.968 0.180 0.079 RESID 10 (L): -0.697 -0.230 ----- 1.121 -0.271 -0.188 RESID 11 (V): 0.196 -0.257 ----- 1.097 0.245 1.340 RESID 12 (E): -0.928 -0.194 ----- 0.568 -0.758 0.170 RESID 13 (R): -2.391 -0.165 ----- 1.081 -2.500 0.432 RESID 14 (V): 1.802 -0.329 ----- 0.389 -0.574 0.888 RESID 15 (Q): 3.136 0.028 ----- 0.842 -0.157 0.885 RESID 16 (K): -2.722 0.201 ----- -0.206 -0.573 0.042 RESID 17 (G): 0.106 ----- ----- 1.037 ----- 0.186 RESID 18 (D): -0.241 0.061 ----- -1.145 -0.920 0.556 RESID 19 (Q): -2.430 -0.164 ----- 1.053 -0.080 -0.544 RESID 20 (K): -0.566 -0.105 ----- 0.709 -0.509 -0.010 RESID 21 (A): -0.676 -0.137 ----- -0.513 0.316 -0.981 RESID 22 (F): -0.897 -0.316 ----- 1.470 -1.188 0.271 RESID 23 (N): -3.288 -0.103 ----- -0.177 -0.278 -0.143 RESID 24 (L): -1.584 -0.141 ----- 0.617 -0.268 -0.244 RESID 25 (L): -0.187 -0.044 ----- 0.479 -0.167 -0.271 RESID 26 (V): 0.367 0.150 ----- -0.357 0.242 -0.502 RESID 27 (V): -0.326 -0.110 ----- 0.505 0.873 0.415 RESID 28 (R): -1.178 -0.079 ----- 0.658 0.878 0.106 RESID 29 (Y): -3.127 -0.000 ----- 2.518 1.437 0.171 RESID 30 (Q): 1.001 -0.191 ----- 1.341 -1.538 0.977 RESID 31 (H): 1.555 -0.092 ----- 0.970 -0.756 -0.024 RESID 32 (K): 3.008 -0.160 ----- 0.849 -0.223 0.362 RESID 33 (V): -0.216 -0.423 ----- 2.361 -0.338 -0.102 RESID 34 (A): 0.095 -0.285 ----- 0.622 -0.508 0.766 RESID 35 (S): -0.986 -0.143 ----- 0.856 -0.233 0.374 RESID 36 (L): 0.430 -0.242 ----- 0.300 0.854 0.292 RESID 37 (V): -1.741 -0.462 ----- 0.814 0.107 0.384 RESID 38 (S): -0.551 -0.061 ----- -0.244 0.132 0.395 RESID 39 (R): 0.520 0.027 ----- 0.056 -0.365 0.113 RESID 40 (Y): -1.272 -0.210 ----- 1.474 1.894 0.022 RESID 41 (V): -1.569 0.135 ----- -0.290 -0.307 -0.392 RESID 42 (P): ----- -0.370 ----- 0.034 -0.200 ----- RESID 43 (S): 1.167 -0.184 ----- 1.939 0.178 0.139 RESID 44 (G): -1.321 ----- ----- 0.811 ----- 0.596 RESID 45 (D): -2.003 0.065 ----- 0.764 0.402 -0.268 RESID 46 (V): -2.490 -0.508 ----- 0.121 0.506 -0.345 RESID 47 (P): ----- -0.163 ----- 0.617 -2.852 ----- RESID 48 (D): -1.925 -0.126 ----- 0.637 -0.240 0.016 RESID 49 (V): 1.929 -0.298 ----- 0.648 -0.790 -0.115 RESID 50 (V): -0.285 -0.384 ----- 0.670 0.041 0.207 RESID 51 (Q): -2.366 -0.046 ----- 0.759 0.232 0.089 RESID 52 (E): -0.224 -0.117 ----- 0.911 -0.369 0.196 RESID 53 (A): -1.003 -0.407 ----- 0.811 -1.745 0.966 RESID 54 (F): -4.160 -0.244 ----- 2.329 -0.187 0.194 RESID 55 (I): 1.841 -0.002 ----- 1.358 -0.103 0.524 RESID 56 (K): -0.084 -0.300 ----- 1.416 -0.040 0.538 RESID 57 (A): -2.225 -0.405 ----- -0.181 -0.216 0.426 RESID 58 (Y): -3.147 -0.250 ----- 0.109 -0.614 0.220 RESID 59 (R): 0.662 -0.363 ----- 1.338 -0.075 0.662 RESID 60 (A): -1.459 0.233 ----- -0.800 0.381 0.283 RESID 61 (L): 3.813 -0.039 ----- 1.010 0.154 -0.523 RESID 62 (D): -1.752 -0.173 ----- 0.808 -0.711 -0.137 RESID 63 (S): -1.833 0.016 ----- 0.211 0.584 0.539 RESID 64 (F): 1.694 0.283 ----- -1.744 -1.208 -0.094 RESID 65 (R): 9.763 -0.275 ----- 2.106 0.544 3.044 RESID 66 (G): -3.482 ----- ----- 1.614 ----- -0.551 RESID 67 (D): 0.837 -0.022 ----- 0.398 -0.399 -0.130 RESID 68 (S): -1.256 -0.009 ----- -0.787 2.401 0.312 RESID 69 (A): -1.625 0.278 ----- -0.089 -0.793 1.069 RESID 70 (F): 4.937 -0.093 ----- 0.769 -0.756 0.996 RESID 71 (Y): -0.646 -0.456 ----- 0.778 -0.915 0.958 RESID 72 (T): -1.583 1.517 ----- -3.258 0.439 -1.145 RESID 73 (W): 0.196 -0.591 ----- 1.899 -0.466 -0.378 RESID 74 (L): -2.632 -0.394 ----- 0.144 0.115 -0.009 RESID 75 (Y): 1.091 -0.807 ----- -1.066 -0.073 0.596 RESID 76 (R): -0.675 -0.399 ----- -2.111 -2.194 -0.657 RESID 77 (I): -1.838 -0.744 ----- 1.151 -0.269 0.157 RESID 78 (A): 2.309 -0.469 ----- 1.026 -0.289 0.793 RESID 79 (V): -0.283 -0.639 ----- 2.208 -0.340 0.426 RESID 80 (N): 0.087 -0.153 ----- 0.536 -1.353 0.501 RESID 81 (T): 1.160 -0.251 ----- 0.720 -0.449 0.202 RESID 82 (A): 2.211 -0.270 ----- 0.711 -0.245 0.359 RESID 83 (K): -1.282 -0.222 ----- 1.326 -0.153 0.731 RESID 84 (N): -0.669 -0.018 ----- -0.011 0.216 0.063 RESID 85 (Y): 1.708 -0.125 ----- 0.023 -0.231 0.392 RESID 86 (L): 1.957 0.014 ----- 0.530 0.053 0.340 RESID 87 (V): 4.855 -0.233 ----- 1.256 1.252 0.455 RESID 88 (A): 0.847 -0.029 ----- -0.434 0.225 0.465 RESID 89 (Q): 0.838 -0.313 ----- -0.065 -0.567 0.367 RESID 90 (G): -0.662 ----- ----- -0.049 ----- 0.328 RESID 91 (R): 1.544 -0.493 ----- 1.093 0.498 0.374 RESID 92 (R): 0.934 0.023 ----- -1.686 0.028 0.670 RESID 93 (L): 4.502 -0.209 ----- -0.082 -0.929 0.568 RESID 94 (E): 1.274 -0.179 ----- 0.908 -2.487 0.734 RESID 95 (L): 0.685 0.295 ----- -0.390 1.026 -0.563 DATA CS_STAT_INFO N RMS: 2.264 ppm Count: 90 Average Difference: -0.041 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 96 Average Difference: 0.132 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 92 Average Difference: -0.522 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 88 Average Difference: 0.217 +/- 0.837 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 90 Average Difference: -0.253 +/- 0.547 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.350 2.498 RESID 4 (Q): HA 4.307 4.307 4.654 -0.347 RESID 4 (Q): CA 55.724 55.724 54.682 1.042 RESID 4 (Q): CB 29.297 29.297 30.507 -1.210 RESID 4 (Q): H 8.500 8.500 8.266 0.234 RESID 5 (L): N 124.347 124.347 124.748 -0.401 RESID 5 (L): HA 4.548 4.548 4.455 0.093 RESID 5 (L): CA 53.785 53.785 54.573 -0.788 RESID 5 (L): CB 41.886 41.886 40.038 1.848 RESID 5 (L): H 8.565 8.565 8.761 -0.196 RESID 6 (T): N 114.442 114.442 114.209 0.233 RESID 6 (T): HA 4.353 4.353 4.395 -0.042 RESID 6 (T): CA 61.195 61.195 61.077 0.118 RESID 6 (T): CB 70.541 70.541 70.683 -0.143 RESID 6 (T): H 7.950 7.950 7.878 0.072 RESID 7 (D): N 120.959 120.959 119.029 1.930 RESID 7 (D): HA 4.197 4.197 4.340 -0.143 RESID 7 (D): CA 57.820 57.820 56.811 1.009 RESID 7 (D): CB 39.621 39.621 40.295 -0.675 RESID 7 (D): H 9.008 9.008 9.054 -0.046 RESID 8 (Q): N 116.649 116.649 119.515 -2.866 RESID 8 (Q): HA 4.012 4.012 4.226 -0.214 RESID 8 (Q): CA 59.746 59.746 58.557 1.189 RESID 8 (Q): CB 28.188 28.188 28.891 -0.703 RESID 8 (Q): H 8.561 8.561 7.460 1.101 RESID 9 (V): N 120.579 120.579 119.998 0.581 RESID 9 (V): HA 3.760 3.760 4.161 -0.401 RESID 9 (V): CA 66.108 66.108 63.733 2.375 RESID 9 (V): CB 31.558 31.558 32.097 -0.539 RESID 9 (V): H 7.450 7.450 7.411 0.039 RESID 10 (L): N 119.806 119.806 120.799 -0.993 RESID 10 (L): HA 3.917 3.917 4.238 -0.321 RESID 10 (L): CA 58.415 58.415 57.658 0.757 RESID 10 (L): CB 41.299 41.299 41.846 -0.547 RESID 10 (L): H 7.865 7.865 7.830 0.035 RESID 11 (V): N 119.041 119.041 118.435 0.606 RESID 11 (V): HA 3.280 3.280 3.552 -0.272 RESID 11 (V): CA 67.631 67.631 66.597 1.034 RESID 11 (V): CB 31.723 31.723 31.645 0.078 RESID 11 (V): H 8.734 8.734 7.486 1.248 RESID 12 (E): N 119.018 119.018 118.635 0.383 RESID 12 (E): HA 4.110 4.110 4.074 0.036 RESID 12 (E): CA 59.514 59.514 58.673 0.841 RESID 12 (E): CB 28.603 28.603 28.940 -0.337 RESID 12 (E): H 7.802 7.802 7.697 0.105 RESID 13 (R): N 117.242 117.242 120.119 -2.877 RESID 13 (R): HA 4.011 4.011 4.144 -0.133 RESID 13 (R): CA 60.016 60.016 58.965 1.051 RESID 13 (R): CB 27.737 27.737 30.238 -2.501 RESID 13 (R): H 8.107 8.107 7.498 0.609 RESID 14 (V): N 121.430 121.430 119.147 2.283 RESID 14 (V): HA 3.767 3.767 4.133 -0.366 RESID 14 (V): CA 66.462 66.462 65.680 0.783 RESID 14 (V): CB 31.616 31.616 31.931 -0.315 RESID 14 (V): H 8.435 8.435 7.494 0.941 RESID 15 (Q): N 120.667 120.667 119.172 1.495 RESID 15 (Q): HA 4.088 4.088 4.113 -0.025 RESID 15 (Q): CA 58.628 58.628 58.142 0.486 RESID 15 (Q): CB 27.995 27.995 28.504 -0.509 RESID 15 (Q): H 8.670 8.670 7.620 1.050 RESID 16 (K): N 116.797 116.797 117.557 -0.760 RESID 16 (K): HA 4.374 4.374 4.285 0.089 RESID 16 (K): CA 56.278 56.278 56.140 0.138 RESID 16 (K): CB 32.299 32.299 32.121 0.178 RESID 16 (K): H 7.700 7.700 7.470 0.230 RESID 17 (G): N 107.001 107.001 108.019 -1.018 RESID 17 (G): CA 45.608 45.608 44.941 0.667 RESID 17 (G): H 7.927 7.927 7.790 0.137 RESID 18 (D): N 121.666 121.666 121.787 -0.121 RESID 18 (D): HA 4.769 4.769 4.715 0.054 RESID 18 (D): CA 52.999 52.999 53.883 -0.884 RESID 18 (D): CB 40.814 40.814 41.303 -0.489 RESID 18 (D): H 8.255 8.255 7.590 0.665 RESID 19 (Q): N 124.874 124.874 125.684 -0.810 RESID 19 (Q): HA 4.150 4.150 4.365 -0.215 RESID 19 (Q): CA 58.922 58.922 58.082 0.840 RESID 19 (Q): CB 28.759 28.759 29.037 -0.278 RESID 19 (Q): H 8.392 8.392 8.681 -0.289 RESID 20 (K): N 119.006 119.006 119.050 -0.044 RESID 20 (K): HA 4.118 4.118 4.171 -0.053 RESID 20 (K): CA 58.642 58.642 58.169 0.473 RESID 20 (K): CB 31.678 31.678 32.084 -0.406 RESID 20 (K): H 8.348 8.348 8.157 0.191 RESID 21 (A): N 121.687 121.687 121.703 -0.016 RESID 21 (A): HA 4.010 4.010 4.177 -0.167 RESID 21 (A): CA 54.485 54.485 54.728 -0.243 RESID 21 (A): CB 18.634 18.634 18.163 0.471 RESID 21 (A): H 7.500 7.500 8.255 -0.755 RESID 22 (F): N 117.219 117.219 118.805 -1.586 RESID 22 (F): HA 3.994 3.994 4.235 -0.241 RESID 22 (F): CA 61.907 61.907 60.853 1.054 RESID 22 (F): CB 38.571 38.571 39.591 -1.020 RESID 22 (F): H 7.810 7.810 7.772 0.038 RESID 23 (N): N 115.600 115.600 119.013 -3.413 RESID 23 (N): HA 4.163 4.163 4.333 -0.170 RESID 23 (N): CA 56.264 56.264 56.459 -0.195 RESID 23 (N): CB 38.131 38.131 38.450 -0.320 RESID 23 (N): H 7.711 7.711 7.782 -0.071 RESID 24 (L): N 117.605 117.605 119.357 -1.752 RESID 24 (L): HA 3.999 3.999 4.137 -0.138 RESID 24 (L): CA 57.811 57.811 57.065 0.746 RESID 24 (L): CB 41.367 41.367 40.972 0.395 RESID 24 (L): H 7.344 7.344 7.618 -0.274 RESID 25 (L): N 120.426 120.426 120.617 -0.191 RESID 25 (L): HA 3.938 3.938 4.027 -0.089 RESID 25 (L): CA 57.863 57.863 57.188 0.674 RESID 25 (L): CB 41.479 41.479 41.581 -0.102 RESID 25 (L): H 7.036 7.036 7.306 -0.270 RESID 26 (V): N 119.676 119.676 119.404 0.272 RESID 26 (V): HA 2.857 2.857 2.735 0.122 RESID 26 (V): CA 65.821 65.821 66.534 -0.713 RESID 26 (V): CB 30.816 30.816 31.084 -0.268 RESID 26 (V): H 7.369 7.369 7.593 -0.224 RESID 27 (V): N 117.098 117.098 117.793 -0.695 RESID 27 (V): HA 3.542 3.542 3.498 0.044 RESID 27 (V): CA 65.837 65.837 65.570 0.267 RESID 27 (V): CB 31.728 31.728 31.255 0.474 RESID 27 (V): H 7.816 7.816 7.447 0.369 RESID 28 (R): N 118.592 118.592 119.129 -0.537 RESID 28 (R): HA 3.838 3.838 3.964 -0.126 RESID 28 (R): CA 59.356 59.356 58.492 0.864 RESID 28 (R): CB 31.069 31.069 30.415 0.654 RESID 28 (R): H 7.491 7.491 7.394 0.097 RESID 29 (Y): N 112.635 112.635 116.486 -3.851 RESID 29 (Y): HA 4.945 4.945 4.927 0.018 RESID 29 (Y): CA 60.438 60.438 58.022 2.416 RESID 29 (Y): CB 40.619 40.619 39.510 1.109 RESID 29 (Y): H 7.675 7.675 7.502 0.173 RESID 30 (Q): N 123.043 123.043 121.303 1.740 RESID 30 (Q): HA 4.119 4.119 4.306 -0.187 RESID 30 (Q): CA 61.409 61.409 59.658 1.751 RESID 30 (Q): CB 26.933 26.933 27.824 -0.891 RESID 30 (Q): H 9.056 9.056 8.141 0.915 RESID 31 (H): N 118.704 118.704 117.703 1.001 RESID 31 (H): HA 4.435 4.435 4.599 -0.164 RESID 31 (H): CA 59.580 59.580 57.938 1.642 RESID 31 (H): CB 29.396 29.396 29.880 -0.484 RESID 31 (H): H 8.616 8.616 8.341 0.275 RESID 32 (K): N 122.594 122.594 120.797 1.797 RESID 32 (K): HA 4.029 4.029 4.273 -0.244 RESID 32 (K): CA 59.869 59.869 58.765 1.104 RESID 32 (K): CB 32.580 32.580 33.000 -0.420 RESID 32 (K): H 7.848 7.848 7.629 0.219 RESID 33 (V): N 119.621 119.621 119.848 -0.227 RESID 33 (V): HA 3.480 3.480 3.997 -0.517 RESID 33 (V): CA 66.671 66.671 64.286 2.385 RESID 33 (V): CB 31.142 31.142 31.500 -0.358 RESID 33 (V): H 8.653 8.653 8.741 -0.088 RESID 34 (A): N 122.622 122.622 121.952 0.670 RESID 34 (A): HA 3.736 3.736 4.104 -0.368 RESID 34 (A): CA 55.762 55.762 54.919 0.843 RESID 34 (A): CB 17.681 17.681 18.286 -0.605 RESID 34 (A): H 8.498 8.498 7.747 0.751 RESID 35 (S): N 113.674 113.674 114.646 -0.972 RESID 35 (S): HA 4.040 4.040 4.291 -0.251 RESID 35 (S): CA 61.765 61.765 60.676 1.089 RESID 35 (S): CB 62.766 62.766 63.239 -0.473 RESID 35 (S): H 7.897 7.897 7.740 0.157 RESID 36 (L): N 123.203 123.203 123.417 -0.214 RESID 36 (L): HA 3.992 3.992 4.243 -0.251 RESID 36 (L): CA 57.863 57.863 57.711 0.152 RESID 36 (L): CB 42.718 42.718 41.943 0.775 RESID 36 (L): H 7.494 7.494 7.341 0.153 RESID 37 (V): N 114.122 114.122 114.678 -0.556 RESID 37 (V): HA 3.627 3.627 4.002 -0.375 RESID 37 (V): CA 65.879 65.879 65.424 0.455 RESID 37 (V): CB 31.214 31.214 31.069 0.145 RESID 37 (V): H 8.530 8.530 8.260 0.270 RESID 38 (S): N 116.259 116.259 115.891 0.368 RESID 38 (S): HA 4.276 4.276 4.361 -0.085 RESID 38 (S): CA 60.898 60.898 60.025 0.873 RESID 38 (S): CB 63.143 63.143 62.882 0.261 RESID 38 (S): H 8.136 8.136 7.715 0.421 RESID 39 (R): N 119.029 119.029 118.472 0.557 RESID 39 (R): HA 3.995 3.995 3.976 0.019 RESID 39 (R): CA 57.640 57.640 57.617 0.023 RESID 39 (R): CB 29.719 29.719 30.156 -0.437 RESID 39 (R): H 7.310 7.310 7.316 -0.006 RESID 40 (Y): N 114.123 114.123 115.549 -1.426 RESID 40 (Y): HA 4.472 4.472 4.701 -0.229 RESID 40 (Y): CA 59.298 59.298 58.172 1.125 RESID 40 (Y): CB 42.809 42.809 41.364 1.445 RESID 40 (Y): H 7.786 7.786 7.781 0.005 RESID 41 (V): N 112.721 112.721 113.738 -1.017 RESID 41 (V): HA 4.853 4.853 4.779 0.074 RESID 41 (V): CA 57.942 57.942 58.420 -0.478 RESID 41 (V): CB 33.171 33.171 34.258 -1.087 RESID 41 (V): H 7.388 7.388 7.878 -0.490 RESID 42 (P): HA 4.415 4.415 4.702 -0.287 RESID 42 (P): CA 62.645 62.645 62.647 -0.002 RESID 42 (P): CB 32.603 32.603 32.734 -0.131 RESID 43 (S): N 116.784 116.784 116.677 0.107 RESID 43 (S): HA 4.009 4.009 4.175 -0.166 RESID 43 (S): CA 62.098 62.098 60.397 1.701 RESID 43 (S): CB 62.862 62.862 62.622 0.240 RESID 43 (S): H 8.602 8.602 8.581 0.021 RESID 44 (G): N 107.756 107.756 109.001 -1.245 RESID 44 (G): CA 46.503 46.503 45.688 0.815 RESID 44 (G): H 8.812 8.812 8.225 0.587 RESID 45 (D): N 117.822 117.822 119.842 -2.020 RESID 45 (D): HA 4.875 4.875 4.837 0.038 RESID 45 (D): CA 54.770 54.770 54.064 0.706 RESID 45 (D): CB 42.593 42.593 42.442 0.151 RESID 45 (D): H 7.764 7.764 8.054 -0.290 RESID 46 (V): N 119.385 119.385 121.941 -2.556 RESID 46 (V): HA 3.233 3.233 3.761 -0.528 RESID 46 (V): CA 68.546 68.546 68.486 0.060 RESID 46 (V): CB 29.851 29.851 29.432 0.419 RESID 46 (V): H 7.148 7.148 7.545 -0.397 RESID 47 (P): HA 4.113 4.113 4.268 -0.155 RESID 47 (P): CA 66.527 66.527 65.927 0.601 RESID 47 (P): CB 28.496 28.496 31.338 -2.842 RESID 48 (D): N 116.654 116.654 117.834 -1.180 RESID 48 (D): HA 4.384 4.384 4.501 -0.117 RESID 48 (D): CA 57.268 57.268 56.458 0.810 RESID 48 (D): CB 40.657 40.657 41.145 -0.488 RESID 48 (D): H 7.473 7.473 7.400 0.073 RESID 49 (V): N 121.848 121.848 119.515 2.333 RESID 49 (V): HA 3.364 3.364 3.656 -0.292 RESID 49 (V): CA 66.354 66.354 65.147 1.207 RESID 49 (V): CB 30.961 30.961 31.564 -0.603 RESID 49 (V): H 7.600 7.600 7.735 -0.135 RESID 50 (V): N 119.961 119.961 120.089 -0.128 RESID 50 (V): HA 3.176 3.176 3.457 -0.281 RESID 50 (V): CA 67.270 67.270 66.762 0.508 RESID 50 (V): CB 31.662 31.662 31.447 0.215 RESID 50 (V): H 8.567 8.567 8.511 0.056 RESID 51 (Q): N 116.203 116.203 118.019 -1.816 RESID 51 (Q): HA 4.204 4.204 4.218 -0.014 RESID 51 (Q): CA 59.334 59.334 58.692 0.642 RESID 51 (Q): CB 28.717 28.717 28.538 0.179 RESID 51 (Q): H 7.802 7.802 7.777 0.025 RESID 52 (E): N 119.616 119.616 119.962 -0.346 RESID 52 (E): HA 4.085 4.085 4.208 -0.123 RESID 52 (E): CA 59.267 59.267 58.043 1.224 RESID 52 (E): CB 29.178 29.178 29.615 -0.437 RESID 52 (E): H 7.880 7.880 7.691 0.189 RESID 53 (A): N 120.964 120.964 122.349 -1.385 RESID 53 (A): HA 3.713 3.713 4.131 -0.418 RESID 53 (A): CA 55.176 55.176 54.294 0.882 RESID 53 (A): CB 16.573 16.573 18.448 -1.875 RESID 53 (A): H 8.381 8.381 7.413 0.968 RESID 54 (F): N 113.370 113.370 117.297 -3.927 RESID 54 (F): HA 4.329 4.329 4.550 -0.221 RESID 54 (F): CA 63.496 63.496 61.131 2.365 RESID 54 (F): CB 39.097 39.097 39.223 -0.126 RESID 54 (F): H 7.942 7.942 8.016 -0.074 RESID 55 (I): N 121.983 121.983 119.593 2.390 RESID 55 (I): HA 3.946 3.946 3.970 -0.024 RESID 55 (I): CA 64.969 64.969 62.722 2.247 RESID 55 (I): CB 37.589 37.589 37.491 0.098 RESID 55 (I): H 8.373 8.373 7.776 0.597 RESID 56 (K): N 120.661 120.661 120.818 -0.157 RESID 56 (K): HA 3.860 3.860 4.136 -0.276 RESID 56 (K): CA 59.835 59.835 58.553 1.282 RESID 56 (K): CB 31.904 31.904 31.980 -0.076 RESID 56 (K): H 8.318 8.318 7.687 0.631 RESID 57 (A): N 119.884 119.884 121.849 -1.965 RESID 57 (A): HA 3.784 3.784 4.245 -0.461 RESID 57 (A): CA 54.552 54.552 54.659 -0.107 RESID 57 (A): CB 18.251 18.251 18.475 -0.224 RESID 57 (A): H 7.937 7.937 7.529 0.408 RESID 58 (Y): N 116.541 116.541 119.945 -3.404 RESID 58 (Y): HA 3.549 3.549 3.672 -0.123 RESID 58 (Y): CA 61.528 61.528 61.133 0.395 RESID 58 (Y): CB 37.885 37.885 38.395 -0.510 RESID 58 (Y): H 8.404 8.404 8.068 0.336 RESID 59 (R): N 116.321 116.321 116.555 -0.234 RESID 59 (R): HA 3.791 3.791 4.141 -0.350 RESID 59 (R): CA 58.500 58.500 56.963 1.537 RESID 59 (R): CB 30.268 30.268 30.336 -0.068 RESID 59 (R): H 8.404 8.404 7.765 0.639 RESID 60 (A): N 118.867 118.867 120.704 -1.837 RESID 60 (A): HA 4.879 4.879 4.537 0.342 RESID 60 (A): CA 51.372 51.372 52.139 -0.767 RESID 60 (A): CB 20.539 20.539 19.790 0.749 RESID 60 (A): H 7.630 7.630 7.467 0.163 RESID 61 (L): N 124.902 124.902 120.805 4.097 RESID 61 (L): HA 4.094 4.094 4.109 -0.015 RESID 61 (L): CA 58.442 58.442 57.263 1.179 RESID 61 (L): CB 42.290 42.290 42.123 0.167 RESID 61 (L): H 7.598 7.598 8.170 -0.572 RESID 62 (D): N 117.094 117.094 118.677 -1.583 RESID 62 (D): HA 4.345 4.345 4.492 -0.147 RESID 62 (D): CA 56.690 56.690 55.926 0.764 RESID 62 (D): CB 39.812 39.812 40.562 -0.750 RESID 62 (D): H 8.686 8.686 8.796 -0.110 RESID 63 (S): N 112.854 112.854 114.162 -1.308 RESID 63 (S): HA 4.554 4.554 4.478 0.076 RESID 63 (S): CA 58.052 58.052 57.355 0.697 RESID 63 (S): CB 64.719 64.719 64.483 0.236 RESID 63 (S): H 7.969 7.969 7.460 0.509 RESID 64 (F): N 125.623 125.623 124.030 1.593 RESID 64 (F): HA 4.238 4.238 3.938 0.300 RESID 64 (F): CA 56.826 56.826 58.529 -1.703 RESID 64 (F): CB 38.210 38.210 39.398 -1.188 RESID 64 (F): H 7.383 7.383 7.370 0.013 RESID 65 (R): N 133.273 133.273 126.242 7.031 RESID 65 (R): HA 3.861 3.861 4.137 -0.276 RESID 65 (R): CA 57.826 57.826 55.834 1.992 RESID 65 (R): CB 31.054 31.054 30.400 0.654 RESID 65 (R): H 10.968 10.968 7.919 3.049 RESID 66 (G): N 103.283 103.283 108.360 -5.077 RESID 66 (G): CA 46.309 46.309 44.565 1.744 RESID 66 (G): H 5.673 5.673 6.586 -0.913 RESID 67 (D): N 120.001 120.001 118.375 1.626 RESID 67 (D): HA 4.551 4.551 4.505 0.046 RESID 67 (D): CA 55.488 55.488 54.972 0.516 RESID 67 (D): CB 40.655 40.655 41.023 -0.368 RESID 67 (D): H 7.960 7.960 8.165 -0.205 RESID 68 (S): N 110.787 110.787 112.168 -1.381 RESID 68 (S): HA 4.633 4.633 4.648 -0.015 RESID 68 (S): CA 56.762 56.762 57.569 -0.807 RESID 68 (S): CB 67.439 67.439 64.996 2.442 RESID 68 (S): H 7.692 7.692 7.401 0.291 RESID 69 (A): N 122.464 122.464 124.107 -1.643 RESID 69 (A): HA 4.692 4.692 4.414 0.278 RESID 69 (A): CA 52.674 52.674 52.739 -0.065 RESID 69 (A): CB 18.751 18.751 19.548 -0.797 RESID 69 (A): H 9.726 9.726 8.665 1.061 RESID 70 (F): N 127.188 127.188 122.190 4.998 RESID 70 (F): HA 4.085 4.085 4.105 -0.020 RESID 70 (F): CA 62.108 62.108 61.228 0.880 RESID 70 (F): CB 39.054 39.054 39.735 -0.681 RESID 70 (F): H 9.774 9.774 8.630 1.144 RESID 71 (Y): N 117.533 117.533 118.294 -0.761 RESID 71 (Y): HA 3.449 3.449 3.845 -0.396 RESID 71 (Y): CA 61.684 61.684 60.627 1.056 RESID 71 (Y): CB 37.072 37.072 37.816 -0.744 RESID 71 (Y): H 9.720 9.720 8.740 0.980 RESID 72 (T): N 114.574 114.574 116.911 -2.337 RESID 72 (T): HA 5.436 5.436 3.858 1.578 RESID 72 (T): CA 63.426 63.426 66.441 -3.015 RESID 72 (T): CB 68.762 68.762 68.474 0.288 RESID 72 (T): H 6.675 6.675 7.737 -1.062 RESID 73 (W): N 123.561 123.561 122.815 0.746 RESID 73 (W): HA 3.956 3.956 4.503 -0.547 RESID 73 (W): CA 62.112 62.112 60.037 2.075 RESID 73 (W): CB 28.971 28.971 29.495 -0.524 RESID 73 (W): H 6.924 6.924 7.429 -0.505 RESID 74 (L): N 118.760 118.760 121.840 -3.080 RESID 74 (L): HA 2.960 2.960 3.372 -0.412 RESID 74 (L): CA 57.105 57.105 56.944 0.161 RESID 74 (L): CB 41.503 41.503 41.391 0.112 RESID 74 (L): H 7.903 7.903 7.529 0.374 RESID 75 (Y): N 119.616 119.616 118.663 0.953 RESID 75 (Y): HA 2.928 2.928 3.741 -0.813 RESID 75 (Y): CA 60.187 60.187 61.297 -1.110 RESID 75 (Y): CB 37.987 37.987 37.962 0.025 RESID 75 (Y): H 8.717 8.717 8.207 0.510 RESID 76 (R): N 116.789 116.789 119.431 -2.642 RESID 76 (R): HA 3.634 3.634 4.031 -0.397 RESID 76 (R): CA 56.003 56.003 58.307 -2.304 RESID 76 (R): CB 27.476 27.476 29.246 -1.770 RESID 76 (R): H 6.809 6.809 7.405 -0.596 RESID 77 (I): N 117.721 117.721 119.176 -1.455 RESID 77 (I): HA 2.853 2.853 3.573 -0.720 RESID 77 (I): CA 65.599 65.599 64.364 1.235 RESID 77 (I): CB 36.937 36.937 37.454 -0.517 RESID 77 (I): H 7.316 7.316 7.133 0.183 RESID 78 (A): N 125.528 125.528 123.285 2.243 RESID 78 (A): HA 3.369 3.369 3.858 -0.489 RESID 78 (A): CA 55.876 55.876 54.821 1.055 RESID 78 (A): CB 17.833 17.833 18.201 -0.368 RESID 78 (A): H 8.788 8.788 8.080 0.708 RESID 79 (V): N 117.392 117.392 117.872 -0.480 RESID 79 (V): HA 2.819 2.819 3.509 -0.690 RESID 79 (V): CA 67.174 67.174 64.851 2.323 RESID 79 (V): CB 31.642 31.642 31.990 -0.348 RESID 79 (V): H 8.046 8.046 7.810 0.236 RESID 80 (N): N 117.152 117.152 117.123 0.029 RESID 80 (N): HA 4.368 4.368 4.513 -0.145 RESID 80 (N): CA 55.630 55.630 55.323 0.307 RESID 80 (N): CB 36.752 36.752 38.409 -1.657 RESID 80 (N): H 8.146 8.146 7.521 0.625 RESID 81 (T): N 119.140 119.140 117.460 1.680 RESID 81 (T): HA 3.795 3.795 4.091 -0.296 RESID 81 (T): CA 67.441 67.441 66.094 1.347 RESID 81 (T): CB 68.102 68.102 68.883 -0.781 RESID 81 (T): H 8.320 8.320 7.787 0.533 RESID 82 (A): N 124.957 124.957 123.038 1.919 RESID 82 (A): HA 3.789 3.789 4.058 -0.269 RESID 82 (A): CA 55.415 55.415 54.831 0.584 RESID 82 (A): CB 18.020 18.020 18.379 -0.359 RESID 82 (A): H 8.037 8.037 7.728 0.309 RESID 83 (K): N 116.190 116.190 117.013 -0.823 RESID 83 (K): HA 3.815 3.815 4.006 -0.191 RESID 83 (K): CA 60.160 60.160 58.776 1.384 RESID 83 (K): CB 32.312 32.312 32.423 -0.111 RESID 83 (K): H 8.314 8.314 7.554 0.760 RESID 84 (N): N 117.083 117.083 117.814 -0.731 RESID 84 (N): HA 4.486 4.486 4.492 -0.006 RESID 84 (N): CA 55.213 55.213 54.900 0.313 RESID 84 (N): CB 38.461 38.461 38.443 0.018 RESID 84 (N): H 8.004 8.004 7.649 0.355 RESID 85 (Y): N 122.935 122.935 121.064 1.871 RESID 85 (Y): HA 4.147 4.147 4.273 -0.126 RESID 85 (Y): CA 61.408 61.408 61.267 0.141 RESID 85 (Y): CB 38.428 38.428 38.645 -0.217 RESID 85 (Y): H 7.935 7.935 7.593 0.342 RESID 86 (L): N 119.119 119.119 117.497 1.622 RESID 86 (L): HA 3.998 3.998 3.915 0.083 RESID 86 (L): CA 57.647 57.647 57.344 0.303 RESID 86 (L): CB 41.906 41.906 42.087 -0.181 RESID 86 (L): H 7.810 7.810 7.554 0.256 RESID 87 (V): N 118.991 118.991 112.707 6.284 RESID 87 (V): HA 3.806 3.806 4.028 -0.222 RESID 87 (V): CA 64.989 64.989 63.987 1.002 RESID 87 (V): CB 32.126 32.126 31.599 0.527 RESID 87 (V): H 7.701 7.701 7.306 0.395 RESID 88 (A): N 123.643 123.643 121.962 1.681 RESID 88 (A): HA 4.088 4.088 4.192 -0.104 RESID 88 (A): CA 54.188 54.188 54.041 0.147 RESID 88 (A): CB 18.460 18.460 18.852 -0.392 RESID 88 (A): H 7.978 7.978 7.633 0.345 RESID 89 (Q): N 116.659 116.659 117.011 -0.352 RESID 89 (Q): HA 4.024 4.024 4.309 -0.285 RESID 89 (Q): CA 56.818 56.818 55.967 0.851 RESID 89 (Q): CB 28.776 28.776 29.350 -0.574 RESID 89 (Q): H 7.974 7.974 8.001 -0.027 RESID 90 (G): N 107.464 107.464 108.460 -0.996 RESID 90 (G): CA 45.782 45.782 45.187 0.595 RESID 90 (G): H 7.967 7.967 8.111 -0.144 RESID 91 (R): N 119.736 119.736 116.899 2.837 RESID 91 (R): HA 4.299 4.299 4.623 -0.324 RESID 91 (R): CA 56.216 56.216 55.079 1.137 RESID 91 (R): CB 30.805 30.805 32.311 -1.506 RESID 91 (R): H 7.824 7.824 7.470 0.354 RESID 92 (R): N 120.592 120.592 122.186 -1.594 RESID 92 (R): HA 4.270 4.270 4.433 -0.163 RESID 92 (R): CA 56.451 56.451 55.726 0.725 RESID 92 (R): CB 30.658 30.658 32.428 -1.770 RESID 92 (R): H 8.038 8.038 8.403 -0.365 RESID 93 (L): N 122.274 122.274 123.541 -1.267 RESID 93 (L): HA 4.258 4.258 4.089 0.169 RESID 93 (L): CA 55.463 55.463 55.687 -0.224 RESID 93 (L): CB 42.203 42.203 41.844 0.359 RESID 93 (L): H 8.147 8.147 8.501 -0.354 RESID 94 (E): N 120.794 120.794 118.415 2.379 RESID 94 (E): HA 4.249 4.249 4.565 -0.316 RESID 94 (E): CA 56.557 56.557 55.654 0.903 RESID 94 (E): CB 30.103 30.103 31.151 -1.048 RESID 94 (E): H 8.241 8.241 8.051 0.190 RESID 95 (L): N 122.290 122.290 126.158 -3.868 RESID 95 (L): HA 4.312 4.312 4.608 -0.296 RESID 95 (L): CA 55.080 55.080 54.419 0.661 RESID 95 (L): CB 42.130 42.130 42.519 -0.389 RESID 95 (L): H 8.068 8.068 8.538 -0.470 N HA C CA CB H RESID 5 (L): -0.401 0.093 ----- -0.788 1.848 -0.196 RESID 6 (T): 0.233 -0.042 ----- 0.118 -0.143 0.072 RESID 7 (D): 1.930 -0.143 ----- 1.009 -0.675 -0.046 RESID 8 (Q): -2.866 -0.214 ----- 1.189 -0.703 1.101 RESID 9 (V): 0.581 -0.401 ----- 2.375 -0.539 0.039 RESID 10 (L): -0.993 -0.321 ----- 0.757 -0.547 0.035 RESID 11 (V): 0.606 -0.272 ----- 1.034 0.078 1.248 RESID 12 (E): 0.383 0.036 ----- 0.841 -0.337 0.105 RESID 13 (R): -2.877 -0.133 ----- 1.051 -2.501 0.609 RESID 14 (V): 2.283 -0.366 ----- 0.783 -0.315 0.941 RESID 15 (Q): 1.495 -0.025 ----- 0.486 -0.509 1.050 RESID 16 (K): -0.760 0.089 ----- 0.138 0.178 0.230 RESID 17 (G): -1.018 ----- ----- 0.667 ----- 0.137 RESID 18 (D): -0.121 0.054 ----- -0.884 -0.489 0.665 RESID 19 (Q): -0.810 -0.215 ----- 0.840 -0.278 -0.289 RESID 20 (K): -0.044 -0.053 ----- 0.473 -0.406 0.191 RESID 21 (A): -0.016 -0.167 ----- -0.243 0.471 -0.755 RESID 22 (F): -1.586 -0.241 ----- 1.054 -1.020 0.038 RESID 23 (N): -3.413 -0.170 ----- -0.195 -0.320 -0.071 RESID 24 (L): -1.752 -0.138 ----- 0.746 0.395 -0.274 RESID 25 (L): -0.191 -0.089 ----- 0.674 -0.102 -0.270 RESID 26 (V): 0.272 0.122 ----- -0.713 -0.268 -0.224 RESID 27 (V): -0.695 0.044 ----- 0.267 0.474 0.369 RESID 28 (R): -0.537 -0.126 ----- 0.864 0.654 0.097 RESID 29 (Y): -3.851 0.018 ----- 2.416 1.109 0.173 RESID 30 (Q): 1.740 -0.187 ----- 1.751 -0.891 0.915 RESID 31 (H): 1.001 -0.164 ----- 1.642 -0.484 0.275 RESID 32 (K): 1.797 -0.244 ----- 1.104 -0.420 0.219 RESID 33 (V): -0.227 -0.517 ----- 2.385 -0.358 -0.088 RESID 34 (A): 0.670 -0.368 ----- 0.843 -0.605 0.751 RESID 35 (S): -0.972 -0.251 ----- 1.089 -0.473 0.157 RESID 36 (L): -0.214 -0.251 ----- 0.152 0.775 0.153 RESID 37 (V): -0.556 -0.375 ----- 0.455 0.145 0.270 RESID 38 (S): 0.368 -0.085 ----- 0.873 0.261 0.421 RESID 39 (R): 0.557 0.019 ----- 0.023 -0.437 -0.006 RESID 40 (Y): -1.426 -0.229 ----- 1.125 1.445 0.005 RESID 41 (V): -1.017 0.074 ----- -0.478 -1.087 -0.490 RESID 42 (P): ----- -0.287 ----- -0.002 -0.131 ----- RESID 43 (S): 0.107 -0.166 ----- 1.701 0.240 0.021 RESID 44 (G): -1.245 ----- ----- 0.815 ----- 0.587 RESID 45 (D): -2.020 0.038 ----- 0.706 0.151 -0.290 RESID 46 (V): -2.556 -0.528 ----- 0.060 0.419 -0.397 RESID 47 (P): ----- -0.155 ----- 0.601 -2.842 ----- RESID 48 (D): -1.180 -0.117 ----- 0.810 -0.488 0.073 RESID 49 (V): 2.333 -0.292 ----- 1.207 -0.603 -0.135 RESID 50 (V): -0.128 -0.281 ----- 0.508 0.215 0.056 RESID 51 (Q): -1.816 -0.014 ----- 0.642 0.179 0.025 RESID 52 (E): -0.346 -0.123 ----- 1.224 -0.437 0.189 RESID 53 (A): -1.385 -0.418 ----- 0.882 -1.875 0.968 RESID 54 (F): -3.927 -0.221 ----- 2.365 -0.126 -0.074 RESID 55 (I): 2.390 -0.024 ----- 2.247 0.098 0.597 RESID 56 (K): -0.157 -0.276 ----- 1.282 -0.076 0.631 RESID 57 (A): -1.965 -0.461 ----- -0.107 -0.224 0.408 RESID 58 (Y): -3.404 -0.123 ----- 0.395 -0.510 0.336 RESID 59 (R): -0.234 -0.350 ----- 1.537 -0.068 0.639 RESID 60 (A): -1.837 0.342 ----- -0.767 0.749 0.163 RESID 61 (L): 4.097 -0.015 ----- 1.179 0.167 -0.572 RESID 62 (D): -1.583 -0.147 ----- 0.764 -0.750 -0.110 RESID 63 (S): -1.308 0.076 ----- 0.697 0.236 0.509 RESID 64 (F): 1.593 0.300 ----- -1.703 -1.188 0.013 RESID 65 (R): 7.031 -0.276 ----- 1.992 0.654 3.049 RESID 66 (G): -5.077 ----- ----- 1.744 ----- -0.913 RESID 67 (D): 1.626 0.046 ----- 0.516 -0.368 -0.205 RESID 68 (S): -1.381 -0.015 ----- -0.807 2.442 0.291 RESID 69 (A): -1.643 0.278 ----- -0.065 -0.797 1.061 RESID 70 (F): 4.998 -0.020 ----- 0.880 -0.681 1.144 RESID 71 (Y): -0.761 -0.396 ----- 1.056 -0.744 0.980 RESID 72 (T): -2.337 1.578 ----- -3.015 0.288 -1.062 RESID 73 (W): 0.746 -0.547 ----- 2.075 -0.524 -0.505 RESID 74 (L): -3.080 -0.412 ----- 0.161 0.112 0.374 RESID 75 (Y): 0.953 -0.813 ----- -1.110 0.025 0.510 RESID 76 (R): -2.642 -0.397 ----- -2.304 -1.770 -0.596 RESID 77 (I): -1.455 -0.720 ----- 1.235 -0.517 0.183 RESID 78 (A): 2.243 -0.489 ----- 1.055 -0.368 0.708 RESID 79 (V): -0.480 -0.690 ----- 2.323 -0.348 0.236 RESID 80 (N): 0.029 -0.145 ----- 0.307 -1.657 0.625 RESID 81 (T): 1.680 -0.296 ----- 1.347 -0.781 0.533 RESID 82 (A): 1.919 -0.269 ----- 0.584 -0.359 0.309 RESID 83 (K): -0.823 -0.191 ----- 1.384 -0.111 0.760 RESID 84 (N): -0.731 -0.006 ----- 0.313 0.018 0.355 RESID 85 (Y): 1.871 -0.126 ----- 0.141 -0.217 0.342 RESID 86 (L): 1.622 0.083 ----- 0.303 -0.181 0.256 RESID 87 (V): 6.284 -0.222 ----- 1.002 0.527 0.395 RESID 88 (A): 1.681 -0.104 ----- 0.147 -0.392 0.345 RESID 89 (Q): -0.352 -0.285 ----- 0.851 -0.574 -0.027 RESID 90 (G): -0.996 ----- ----- 0.595 ----- -0.144 RESID 91 (R): 2.837 -0.324 ----- 1.137 -1.506 0.354 RESID 92 (R): -1.594 -0.163 ----- 0.725 -1.770 -0.365 RESID 93 (L): -1.267 0.169 ----- -0.224 0.359 -0.354 RESID 94 (E): 2.379 -0.316 ----- 0.903 -1.048 0.190 RESID 95 (L): -3.868 -0.296 ----- 0.661 -0.389 -0.470 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 90 Average Difference: 0.168 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: 0.131 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 92 Average Difference: -0.651 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.841 ppm Count: 88 Average Difference: 0.282 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 90 Average Difference: -0.220 +/- 0.553 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 114.320 7.528 RESID 4 (Q): HA 4.307 4.307 4.024 0.283 RESID 4 (Q): CA 55.724 55.724 57.109 -1.385 RESID 4 (Q): CB 29.297 29.297 26.858 2.439 RESID 4 (Q): H 8.500 8.500 8.463 0.037 RESID 5 (L): N 124.347 124.347 116.639 7.708 RESID 5 (L): HA 4.548 4.548 4.662 -0.114 RESID 5 (L): CA 53.785 53.785 54.907 -1.122 RESID 5 (L): CB 41.886 41.886 42.649 -0.763 RESID 5 (L): H 8.565 8.565 7.913 0.652 RESID 6 (T): N 114.442 114.442 111.814 2.628 RESID 6 (T): HA 4.353 4.353 4.243 0.110 RESID 6 (T): CA 61.195 61.195 61.636 -0.441 RESID 6 (T): CB 70.541 70.541 69.834 0.707 RESID 6 (T): H 7.950 7.950 7.635 0.315 RESID 7 (D): N 120.959 120.959 118.393 2.566 RESID 7 (D): HA 4.197 4.197 4.275 -0.078 RESID 7 (D): CA 57.820 57.820 57.059 0.761 RESID 7 (D): CB 39.621 39.621 40.056 -0.435 RESID 7 (D): H 9.008 9.008 9.002 0.006 RESID 8 (Q): N 116.649 116.649 119.936 -3.287 RESID 8 (Q): HA 4.012 4.012 4.181 -0.169 RESID 8 (Q): CA 59.746 59.746 58.635 1.111 RESID 8 (Q): CB 28.188 28.188 29.046 -0.858 RESID 8 (Q): H 8.561 8.561 7.587 0.974 RESID 9 (V): N 120.579 120.579 119.433 1.146 RESID 9 (V): HA 3.760 3.760 4.203 -0.443 RESID 9 (V): CA 66.108 66.108 63.806 2.302 RESID 9 (V): CB 31.558 31.558 31.413 0.145 RESID 9 (V): H 7.450 7.450 7.777 -0.327 RESID 10 (L): N 119.806 119.806 121.598 -1.792 RESID 10 (L): HA 3.917 3.917 4.197 -0.280 RESID 10 (L): CA 58.415 58.415 57.471 0.944 RESID 10 (L): CB 41.299 41.299 42.100 -0.801 RESID 10 (L): H 7.865 7.865 7.498 0.367 RESID 11 (V): N 119.041 119.041 118.370 0.671 RESID 11 (V): HA 3.280 3.280 3.472 -0.192 RESID 11 (V): CA 67.631 67.631 66.701 0.930 RESID 11 (V): CB 31.723 31.723 31.643 0.080 RESID 11 (V): H 8.734 8.734 8.058 0.676 RESID 12 (E): N 119.018 119.018 118.096 0.922 RESID 12 (E): HA 4.110 4.110 4.091 0.019 RESID 12 (E): CA 59.514 59.514 58.559 0.955 RESID 12 (E): CB 28.603 28.603 28.887 -0.284 RESID 12 (E): H 7.802 7.802 7.734 0.068 RESID 13 (R): N 117.242 117.242 120.240 -2.998 RESID 13 (R): HA 4.011 4.011 4.160 -0.149 RESID 13 (R): CA 60.016 60.016 58.942 1.074 RESID 13 (R): CB 27.737 27.737 30.237 -2.500 RESID 13 (R): H 8.107 8.107 7.510 0.597 RESID 14 (V): N 121.430 121.430 119.281 2.149 RESID 14 (V): HA 3.767 3.767 4.136 -0.369 RESID 14 (V): CA 66.462 66.462 65.667 0.795 RESID 14 (V): CB 31.616 31.616 31.926 -0.310 RESID 14 (V): H 8.435 8.435 7.517 0.918 RESID 15 (Q): N 120.667 120.667 119.176 1.491 RESID 15 (Q): HA 4.088 4.088 4.301 -0.213 RESID 15 (Q): CA 58.628 58.628 57.876 0.752 RESID 15 (Q): CB 27.995 27.995 28.642 -0.647 RESID 15 (Q): H 8.670 8.670 7.577 1.093 RESID 16 (K): N 116.797 116.797 117.506 -0.709 RESID 16 (K): HA 4.374 4.374 4.288 0.086 RESID 16 (K): CA 56.278 56.278 56.138 0.140 RESID 16 (K): CB 32.299 32.299 32.128 0.171 RESID 16 (K): H 7.700 7.700 7.463 0.237 RESID 17 (G): N 107.001 107.001 108.032 -1.031 RESID 17 (G): CA 45.608 45.608 44.935 0.673 RESID 17 (G): H 7.927 7.927 7.782 0.145 RESID 18 (D): N 121.666 121.666 121.737 -0.071 RESID 18 (D): HA 4.769 4.769 4.729 0.040 RESID 18 (D): CA 52.999 52.999 53.903 -0.904 RESID 18 (D): CB 40.814 40.814 41.390 -0.576 RESID 18 (D): H 8.255 8.255 7.592 0.663 RESID 19 (Q): N 124.874 124.874 125.682 -0.808 RESID 19 (Q): HA 4.150 4.150 4.391 -0.241 RESID 19 (Q): CA 58.922 58.922 58.159 0.763 RESID 19 (Q): CB 28.759 28.759 29.040 -0.281 RESID 19 (Q): H 8.392 8.392 8.717 -0.325 RESID 20 (K): N 119.006 119.006 119.022 -0.016 RESID 20 (K): HA 4.118 4.118 4.176 -0.058 RESID 20 (K): CA 58.642 58.642 58.165 0.477 RESID 20 (K): CB 31.678 31.678 32.100 -0.422 RESID 20 (K): H 8.348 8.348 8.137 0.211 RESID 21 (A): N 121.687 121.687 122.084 -0.397 RESID 21 (A): HA 4.010 4.010 4.157 -0.147 RESID 21 (A): CA 54.485 54.485 54.921 -0.436 RESID 21 (A): CB 18.634 18.634 18.278 0.356 RESID 21 (A): H 7.500 7.500 8.320 -0.821 RESID 22 (F): N 117.219 117.219 118.323 -1.104 RESID 22 (F): HA 3.994 3.994 4.301 -0.307 RESID 22 (F): CA 61.907 61.907 60.655 1.252 RESID 22 (F): CB 38.571 38.571 39.720 -1.149 RESID 22 (F): H 7.810 7.810 7.538 0.272 RESID 23 (N): N 115.600 115.600 119.081 -3.481 RESID 23 (N): HA 4.163 4.163 4.357 -0.194 RESID 23 (N): CA 56.264 56.264 56.462 -0.198 RESID 23 (N): CB 38.131 38.131 38.472 -0.341 RESID 23 (N): H 7.711 7.711 7.765 -0.054 RESID 24 (L): N 117.605 117.605 119.573 -1.968 RESID 24 (L): HA 3.999 3.999 4.118 -0.119 RESID 24 (L): CA 57.811 57.811 57.252 0.559 RESID 24 (L): CB 41.367 41.367 41.019 0.348 RESID 24 (L): H 7.344 7.344 7.602 -0.258 RESID 25 (L): N 120.426 120.426 120.563 -0.137 RESID 25 (L): HA 3.938 3.938 4.046 -0.108 RESID 25 (L): CA 57.863 57.863 57.614 0.249 RESID 25 (L): CB 41.479 41.479 41.512 -0.033 RESID 25 (L): H 7.036 7.036 7.229 -0.193 RESID 26 (V): N 119.676 119.676 119.182 0.494 RESID 26 (V): HA 2.857 2.857 2.819 0.038 RESID 26 (V): CA 65.821 65.821 66.544 -0.723 RESID 26 (V): CB 30.816 30.816 30.931 -0.115 RESID 26 (V): H 7.369 7.369 7.605 -0.236 RESID 27 (V): N 117.098 117.098 118.026 -0.928 RESID 27 (V): HA 3.542 3.542 3.613 -0.071 RESID 27 (V): CA 65.837 65.837 65.662 0.174 RESID 27 (V): CB 31.728 31.728 31.295 0.433 RESID 27 (V): H 7.816 7.816 7.353 0.463 RESID 28 (R): N 118.592 118.592 118.415 0.177 RESID 28 (R): HA 3.838 3.838 4.010 -0.172 RESID 28 (R): CA 59.356 59.356 58.453 0.903 RESID 28 (R): CB 31.069 31.069 30.220 0.850 RESID 28 (R): H 7.491 7.491 7.388 0.103 RESID 29 (Y): N 112.635 112.635 116.238 -3.603 RESID 29 (Y): HA 4.945 4.945 4.881 0.064 RESID 29 (Y): CA 60.438 60.438 58.082 2.356 RESID 29 (Y): CB 40.619 40.619 39.956 0.663 RESID 29 (Y): H 7.675 7.675 7.502 0.173 RESID 30 (Q): N 123.043 123.043 121.487 1.556 RESID 30 (Q): HA 4.119 4.119 4.357 -0.238 RESID 30 (Q): CA 61.409 61.409 59.739 1.670 RESID 30 (Q): CB 26.933 26.933 28.093 -1.159 RESID 30 (Q): H 9.056 9.056 8.241 0.815 RESID 31 (H): N 118.704 118.704 118.747 -0.043 RESID 31 (H): HA 4.435 4.435 4.560 -0.125 RESID 31 (H): CA 59.580 59.580 58.626 0.954 RESID 31 (H): CB 29.396 29.396 29.972 -0.576 RESID 31 (H): H 8.616 8.616 8.560 0.056 RESID 32 (K): N 122.594 122.594 119.879 2.715 RESID 32 (K): HA 4.029 4.029 4.150 -0.121 RESID 32 (K): CA 59.869 59.869 59.332 0.537 RESID 32 (K): CB 32.580 32.580 32.494 0.086 RESID 32 (K): H 7.848 7.848 7.627 0.221 RESID 33 (V): N 119.621 119.621 119.450 0.171 RESID 33 (V): HA 3.480 3.480 3.907 -0.427 RESID 33 (V): CA 66.671 66.671 64.265 2.406 RESID 33 (V): CB 31.142 31.142 31.983 -0.841 RESID 33 (V): H 8.653 8.653 8.679 -0.026 RESID 34 (A): N 122.622 122.622 121.297 1.325 RESID 34 (A): HA 3.736 3.736 4.082 -0.346 RESID 34 (A): CA 55.762 55.762 54.940 0.822 RESID 34 (A): CB 17.681 17.681 18.114 -0.433 RESID 34 (A): H 8.498 8.498 7.720 0.778 RESID 35 (S): N 113.674 113.674 113.923 -0.249 RESID 35 (S): HA 4.040 4.040 4.213 -0.173 RESID 35 (S): CA 61.765 61.765 61.432 0.333 RESID 35 (S): CB 62.766 62.766 63.108 -0.342 RESID 35 (S): H 7.897 7.897 7.551 0.346 RESID 36 (L): N 123.203 123.203 122.808 0.395 RESID 36 (L): HA 3.992 3.992 4.213 -0.221 RESID 36 (L): CA 57.863 57.863 57.385 0.478 RESID 36 (L): CB 42.718 42.718 41.815 0.903 RESID 36 (L): H 7.494 7.494 7.224 0.270 RESID 37 (V): N 114.122 114.122 114.664 -0.542 RESID 37 (V): HA 3.627 3.627 3.997 -0.370 RESID 37 (V): CA 65.879 65.879 65.317 0.562 RESID 37 (V): CB 31.214 31.214 31.026 0.188 RESID 37 (V): H 8.530 8.530 8.240 0.290 RESID 38 (S): N 116.259 116.259 115.950 0.309 RESID 38 (S): HA 4.276 4.276 4.318 -0.042 RESID 38 (S): CA 60.898 60.898 60.043 0.855 RESID 38 (S): CB 63.143 63.143 62.836 0.307 RESID 38 (S): H 8.136 8.136 7.662 0.474 RESID 39 (R): N 119.029 119.029 118.436 0.593 RESID 39 (R): HA 3.995 3.995 3.950 0.045 RESID 39 (R): CA 57.640 57.640 57.610 0.030 RESID 39 (R): CB 29.719 29.719 30.140 -0.421 RESID 39 (R): H 7.310 7.310 7.275 0.035 RESID 40 (Y): N 114.123 114.123 115.313 -1.190 RESID 40 (Y): HA 4.472 4.472 4.676 -0.204 RESID 40 (Y): CA 59.298 59.298 57.922 1.376 RESID 40 (Y): CB 42.809 42.809 41.041 1.768 RESID 40 (Y): H 7.786 7.786 7.730 0.056 RESID 41 (V): N 112.721 112.721 114.305 -1.584 RESID 41 (V): HA 4.853 4.853 4.719 0.134 RESID 41 (V): CA 57.942 57.942 58.247 -0.305 RESID 41 (V): CB 33.171 33.171 33.370 -0.199 RESID 41 (V): H 7.388 7.388 7.884 -0.496 RESID 42 (P): HA 4.415 4.415 4.665 -0.250 RESID 42 (P): CA 62.645 62.645 62.674 -0.029 RESID 42 (P): CB 32.603 32.603 32.863 -0.260 RESID 43 (S): N 116.784 116.784 116.398 0.386 RESID 43 (S): HA 4.009 4.009 4.158 -0.149 RESID 43 (S): CA 62.098 62.098 60.102 1.996 RESID 43 (S): CB 62.862 62.862 62.902 -0.040 RESID 43 (S): H 8.602 8.602 8.622 -0.020 RESID 44 (G): N 107.756 107.756 107.998 -0.242 RESID 44 (G): CA 46.503 46.503 45.746 0.757 RESID 44 (G): H 8.812 8.812 8.208 0.604 RESID 45 (D): N 117.822 117.822 119.830 -2.008 RESID 45 (D): HA 4.875 4.875 4.805 0.070 RESID 45 (D): CA 54.770 54.770 54.031 0.739 RESID 45 (D): CB 42.593 42.593 42.279 0.314 RESID 45 (D): H 7.764 7.764 8.012 -0.248 RESID 46 (V): N 119.385 119.385 121.963 -2.578 RESID 46 (V): HA 3.233 3.233 3.735 -0.502 RESID 46 (V): CA 68.546 68.546 68.485 0.061 RESID 46 (V): CB 29.851 29.851 29.409 0.442 RESID 46 (V): H 7.148 7.148 7.517 -0.369 RESID 47 (P): HA 4.113 4.113 4.275 -0.162 RESID 47 (P): CA 66.527 66.527 65.931 0.596 RESID 47 (P): CB 28.496 28.496 31.339 -2.843 RESID 48 (D): N 116.654 116.654 118.577 -1.923 RESID 48 (D): HA 4.384 4.384 4.513 -0.129 RESID 48 (D): CA 57.268 57.268 56.627 0.641 RESID 48 (D): CB 40.657 40.657 40.909 -0.252 RESID 48 (D): H 7.473 7.473 7.453 0.020 RESID 49 (V): N 121.848 121.848 119.944 1.904 RESID 49 (V): HA 3.364 3.364 3.661 -0.297 RESID 49 (V): CA 66.354 66.354 65.720 0.634 RESID 49 (V): CB 30.961 30.961 31.748 -0.787 RESID 49 (V): H 7.600 7.600 7.711 -0.111 RESID 50 (V): N 119.961 119.961 120.255 -0.294 RESID 50 (V): HA 3.176 3.176 3.562 -0.386 RESID 50 (V): CA 67.270 67.270 66.627 0.643 RESID 50 (V): CB 31.662 31.662 31.645 0.017 RESID 50 (V): H 8.567 8.567 8.448 0.119 RESID 51 (Q): N 116.203 116.203 118.546 -2.343 RESID 51 (Q): HA 4.204 4.204 4.267 -0.063 RESID 51 (Q): CA 59.334 59.334 58.543 0.791 RESID 51 (Q): CB 28.717 28.717 28.485 0.232 RESID 51 (Q): H 7.802 7.802 7.719 0.083 RESID 52 (E): N 119.616 119.616 119.867 -0.251 RESID 52 (E): HA 4.085 4.085 4.205 -0.120 RESID 52 (E): CA 59.267 59.267 58.374 0.893 RESID 52 (E): CB 29.178 29.178 29.550 -0.372 RESID 52 (E): H 7.880 7.880 7.702 0.178 RESID 53 (A): N 120.964 120.964 121.775 -0.811 RESID 53 (A): HA 3.713 3.713 4.116 -0.403 RESID 53 (A): CA 55.176 55.176 54.298 0.878 RESID 53 (A): CB 16.573 16.573 18.306 -1.733 RESID 53 (A): H 8.381 8.381 7.420 0.961 RESID 54 (F): N 113.370 113.370 117.701 -4.331 RESID 54 (F): HA 4.329 4.329 4.586 -0.257 RESID 54 (F): CA 63.496 63.496 61.168 2.328 RESID 54 (F): CB 39.097 39.097 39.311 -0.214 RESID 54 (F): H 7.942 7.942 7.812 0.130 RESID 55 (I): N 121.983 121.983 120.001 1.982 RESID 55 (I): HA 3.946 3.946 3.917 0.029 RESID 55 (I): CA 64.969 64.969 63.541 1.428 RESID 55 (I): CB 37.589 37.589 37.658 -0.070 RESID 55 (I): H 8.373 8.373 7.850 0.523 RESID 56 (K): N 120.661 120.661 120.690 -0.029 RESID 56 (K): HA 3.860 3.860 4.153 -0.293 RESID 56 (K): CA 59.835 59.835 58.412 1.423 RESID 56 (K): CB 31.904 31.904 31.930 -0.026 RESID 56 (K): H 8.318 8.318 7.776 0.542 RESID 57 (A): N 119.884 119.884 122.029 -2.145 RESID 57 (A): HA 3.784 3.784 4.210 -0.426 RESID 57 (A): CA 54.552 54.552 54.690 -0.138 RESID 57 (A): CB 18.251 18.251 18.499 -0.248 RESID 57 (A): H 7.937 7.937 7.510 0.427 RESID 58 (Y): N 116.541 116.541 119.727 -3.186 RESID 58 (Y): HA 3.549 3.549 3.613 -0.064 RESID 58 (Y): CA 61.528 61.528 61.258 0.270 RESID 58 (Y): CB 37.885 37.885 38.402 -0.517 RESID 58 (Y): H 8.404 8.404 8.208 0.196 RESID 59 (R): N 116.321 116.321 116.277 0.044 RESID 59 (R): HA 3.791 3.791 4.166 -0.375 RESID 59 (R): CA 58.500 58.500 56.971 1.529 RESID 59 (R): CB 30.268 30.268 30.528 -0.260 RESID 59 (R): H 8.404 8.404 7.584 0.820 RESID 60 (A): N 118.867 118.867 120.593 -1.726 RESID 60 (A): HA 4.879 4.879 4.576 0.303 RESID 60 (A): CA 51.372 51.372 52.050 -0.678 RESID 60 (A): CB 20.539 20.539 20.051 0.488 RESID 60 (A): H 7.630 7.630 7.487 0.143 RESID 61 (L): N 124.902 124.902 120.466 4.436 RESID 61 (L): HA 4.094 4.094 4.083 0.011 RESID 61 (L): CA 58.442 58.442 57.263 1.179 RESID 61 (L): CB 42.290 42.290 42.189 0.101 RESID 61 (L): H 7.598 7.598 8.110 -0.512 RESID 62 (D): N 117.094 117.094 119.532 -2.438 RESID 62 (D): HA 4.345 4.345 4.527 -0.182 RESID 62 (D): CA 56.690 56.690 56.127 0.563 RESID 62 (D): CB 39.812 39.812 40.569 -0.757 RESID 62 (D): H 8.686 8.686 8.755 -0.069 RESID 63 (S): N 112.854 112.854 114.698 -1.844 RESID 63 (S): HA 4.554 4.554 4.531 0.023 RESID 63 (S): CA 58.052 58.052 57.562 0.490 RESID 63 (S): CB 64.719 64.719 64.628 0.091 RESID 63 (S): H 7.969 7.969 7.441 0.528 RESID 64 (F): N 125.623 125.623 124.438 1.185 RESID 64 (F): HA 4.238 4.238 3.967 0.271 RESID 64 (F): CA 56.826 56.826 58.583 -1.757 RESID 64 (F): CB 38.210 38.210 39.361 -1.151 RESID 64 (F): H 7.383 7.383 7.430 -0.047 RESID 65 (R): N 133.273 133.273 123.674 9.599 RESID 65 (R): HA 3.861 3.861 4.129 -0.268 RESID 65 (R): CA 57.826 57.826 55.727 2.099 RESID 65 (R): CB 31.054 31.054 30.557 0.497 RESID 65 (R): H 10.968 10.968 7.964 3.004 RESID 66 (G): N 103.283 103.283 106.959 -3.676 RESID 66 (G): CA 46.309 46.309 44.722 1.587 RESID 66 (G): H 5.673 5.673 6.331 -0.658 RESID 67 (D): N 120.001 120.001 119.524 0.477 RESID 67 (D): HA 4.551 4.551 4.550 0.001 RESID 67 (D): CA 55.488 55.488 55.094 0.394 RESID 67 (D): CB 40.655 40.655 41.059 -0.404 RESID 67 (D): H 7.960 7.960 8.214 -0.254 RESID 68 (S): N 110.787 110.787 112.047 -1.260 RESID 68 (S): HA 4.633 4.633 4.646 -0.013 RESID 68 (S): CA 56.762 56.762 57.108 -0.346 RESID 68 (S): CB 67.439 67.439 64.571 2.868 RESID 68 (S): H 7.692 7.692 7.384 0.308 RESID 69 (A): N 122.464 122.464 123.856 -1.392 RESID 69 (A): HA 4.692 4.692 4.439 0.253 RESID 69 (A): CA 52.674 52.674 52.569 0.105 RESID 69 (A): CB 18.751 18.751 19.664 -0.913 RESID 69 (A): H 9.726 9.726 8.667 1.059 RESID 70 (F): N 127.188 127.188 122.562 4.626 RESID 70 (F): HA 4.085 4.085 4.195 -0.110 RESID 70 (F): CA 62.108 62.108 61.417 0.691 RESID 70 (F): CB 39.054 39.054 39.672 -0.618 RESID 70 (F): H 9.774 9.774 9.185 0.589 RESID 71 (Y): N 117.533 117.533 118.130 -0.597 RESID 71 (Y): HA 3.449 3.449 3.892 -0.443 RESID 71 (Y): CA 61.684 61.684 60.470 1.214 RESID 71 (Y): CB 37.072 37.072 37.855 -0.783 RESID 71 (Y): H 9.720 9.720 8.761 0.959 RESID 72 (T): N 114.574 114.574 116.813 -2.239 RESID 72 (T): HA 5.436 5.436 3.889 1.547 RESID 72 (T): CA 63.426 63.426 66.231 -2.805 RESID 72 (T): CB 68.762 68.762 68.480 0.282 RESID 72 (T): H 6.675 6.675 7.730 -1.055 RESID 73 (W): N 123.561 123.561 123.111 0.450 RESID 73 (W): HA 3.956 3.956 4.502 -0.546 RESID 73 (W): CA 62.112 62.112 60.232 1.880 RESID 73 (W): CB 28.971 28.971 29.516 -0.545 RESID 73 (W): H 6.924 6.924 7.434 -0.510 RESID 74 (L): N 118.760 118.760 121.672 -2.912 RESID 74 (L): HA 2.960 2.960 3.379 -0.419 RESID 74 (L): CA 57.105 57.105 56.958 0.147 RESID 74 (L): CB 41.503 41.503 41.443 0.060 RESID 74 (L): H 7.903 7.903 7.558 0.345 RESID 75 (Y): N 119.616 119.616 118.659 0.957 RESID 75 (Y): HA 2.928 2.928 3.758 -0.830 RESID 75 (Y): CA 60.187 60.187 61.219 -1.032 RESID 75 (Y): CB 37.987 37.987 37.944 0.043 RESID 75 (Y): H 8.717 8.717 8.274 0.443 RESID 76 (R): N 116.789 116.789 118.789 -2.000 RESID 76 (R): HA 3.634 3.634 4.055 -0.421 RESID 76 (R): CA 56.003 56.003 58.267 -2.264 RESID 76 (R): CB 27.476 27.476 29.252 -1.776 RESID 76 (R): H 6.809 6.809 7.377 -0.568 RESID 77 (I): N 117.721 117.721 119.248 -1.527 RESID 77 (I): HA 2.853 2.853 3.585 -0.732 RESID 77 (I): CA 65.599 65.599 64.374 1.225 RESID 77 (I): CB 36.937 36.937 37.451 -0.514 RESID 77 (I): H 7.316 7.316 7.161 0.155 RESID 78 (A): N 125.528 125.528 123.251 2.277 RESID 78 (A): HA 3.369 3.369 3.841 -0.472 RESID 78 (A): CA 55.876 55.876 54.947 0.929 RESID 78 (A): CB 17.833 17.833 18.078 -0.245 RESID 78 (A): H 8.788 8.788 7.907 0.881 RESID 79 (V): N 117.392 117.392 117.225 0.167 RESID 79 (V): HA 2.819 2.819 3.413 -0.594 RESID 79 (V): CA 67.174 67.174 65.115 2.059 RESID 79 (V): CB 31.642 31.642 31.838 -0.196 RESID 79 (V): H 8.046 8.046 7.809 0.237 RESID 80 (N): N 117.152 117.152 117.110 0.042 RESID 80 (N): HA 4.368 4.368 4.549 -0.181 RESID 80 (N): CA 55.630 55.630 55.355 0.275 RESID 80 (N): CB 36.752 36.752 37.995 -1.243 RESID 80 (N): H 8.146 8.146 7.601 0.545 RESID 81 (T): N 119.140 119.140 117.333 1.807 RESID 81 (T): HA 3.795 3.795 4.169 -0.374 RESID 81 (T): CA 67.441 67.441 65.949 1.492 RESID 81 (T): CB 68.102 68.102 68.732 -0.630 RESID 81 (T): H 8.320 8.320 7.913 0.407 RESID 82 (A): N 124.957 124.957 123.716 1.241 RESID 82 (A): HA 3.789 3.789 4.079 -0.290 RESID 82 (A): CA 55.415 55.415 54.844 0.571 RESID 82 (A): CB 18.020 18.020 18.315 -0.295 RESID 82 (A): H 8.037 8.037 7.903 0.134 RESID 83 (K): N 116.190 116.190 117.045 -0.855 RESID 83 (K): HA 3.815 3.815 4.034 -0.219 RESID 83 (K): CA 60.160 60.160 58.770 1.390 RESID 83 (K): CB 32.312 32.312 32.475 -0.163 RESID 83 (K): H 8.314 8.314 7.673 0.641 RESID 84 (N): N 117.083 117.083 117.695 -0.612 RESID 84 (N): HA 4.486 4.486 4.477 0.009 RESID 84 (N): CA 55.213 55.213 54.948 0.265 RESID 84 (N): CB 38.461 38.461 38.458 0.003 RESID 84 (N): H 8.004 8.004 7.644 0.360 RESID 85 (Y): N 122.935 122.935 120.913 2.022 RESID 85 (Y): HA 4.147 4.147 4.286 -0.139 RESID 85 (Y): CA 61.408 61.408 61.239 0.169 RESID 85 (Y): CB 38.428 38.428 38.692 -0.264 RESID 85 (Y): H 7.935 7.935 7.597 0.338 RESID 86 (L): N 119.119 119.119 117.927 1.192 RESID 86 (L): HA 3.998 3.998 3.964 0.034 RESID 86 (L): CA 57.647 57.647 57.278 0.369 RESID 86 (L): CB 41.906 41.906 41.922 -0.016 RESID 86 (L): H 7.810 7.810 7.614 0.196 RESID 87 (V): N 118.991 118.991 113.680 5.311 RESID 87 (V): HA 3.806 3.806 4.093 -0.287 RESID 87 (V): CA 64.989 64.989 63.585 1.404 RESID 87 (V): CB 32.126 32.126 30.736 1.390 RESID 87 (V): H 7.701 7.701 7.238 0.463 RESID 88 (A): N 123.643 123.643 123.190 0.453 RESID 88 (A): HA 4.088 4.088 4.085 0.003 RESID 88 (A): CA 54.188 54.188 54.813 -0.625 RESID 88 (A): CB 18.460 18.460 18.955 -0.495 RESID 88 (A): H 7.978 7.978 7.411 0.567 RESID 89 (Q): N 116.659 116.659 114.987 1.672 RESID 89 (Q): HA 4.024 4.024 4.380 -0.356 RESID 89 (Q): CA 56.818 56.818 56.038 0.780 RESID 89 (Q): CB 28.776 28.776 28.102 0.674 RESID 89 (Q): H 7.974 7.974 7.581 0.393 RESID 90 (G): N 107.464 107.464 108.579 -1.115 RESID 90 (G): CA 45.782 45.782 45.860 -0.078 RESID 90 (G): H 7.967 7.967 7.949 0.018 RESID 91 (R): N 119.736 119.736 118.034 1.702 RESID 91 (R): HA 4.299 4.299 4.708 -0.409 RESID 91 (R): CA 56.216 56.216 54.514 1.702 RESID 91 (R): CB 30.805 30.805 30.182 0.623 RESID 91 (R): H 7.824 7.824 7.595 0.229 RESID 92 (R): N 120.592 120.592 117.856 2.736 RESID 92 (R): HA 4.270 4.270 4.442 -0.172 RESID 92 (R): CA 56.451 56.451 56.209 0.242 RESID 92 (R): CB 30.658 30.658 31.866 -1.208 RESID 92 (R): H 8.038 8.038 7.405 0.633 RESID 93 (L): N 122.274 122.274 121.229 1.045 RESID 93 (L): HA 4.258 4.258 4.586 -0.328 RESID 93 (L): CA 55.463 55.463 55.037 0.426 RESID 93 (L): CB 42.203 42.203 41.745 0.458 RESID 93 (L): H 8.147 8.147 7.719 0.428 RESID 94 (E): N 120.794 120.794 118.147 2.647 RESID 94 (E): HA 4.249 4.249 4.460 -0.211 RESID 94 (E): CA 56.557 56.557 55.053 1.504 RESID 94 (E): CB 30.103 30.103 30.625 -0.522 RESID 94 (E): H 8.241 8.241 7.710 0.531 RESID 95 (L): N 122.290 122.290 121.199 1.091 RESID 95 (L): HA 4.312 4.312 4.089 0.223 RESID 95 (L): CA 55.080 55.080 55.500 -0.420 RESID 95 (L): CB 42.130 42.130 41.283 0.847 RESID 95 (L): H 8.068 8.068 8.593 -0.525 N HA C CA CB H RESID 5 (L): 7.708 -0.114 ----- -1.122 -0.763 0.652 RESID 6 (T): 2.628 0.110 ----- -0.441 0.707 0.315 RESID 7 (D): 2.566 -0.078 ----- 0.761 -0.435 0.006 RESID 8 (Q): -3.287 -0.169 ----- 1.111 -0.858 0.974 RESID 9 (V): 1.146 -0.443 ----- 2.302 0.145 -0.327 RESID 10 (L): -1.792 -0.280 ----- 0.944 -0.801 0.367 RESID 11 (V): 0.671 -0.192 ----- 0.930 0.080 0.676 RESID 12 (E): 0.922 0.019 ----- 0.955 -0.284 0.068 RESID 13 (R): -2.998 -0.149 ----- 1.074 -2.500 0.597 RESID 14 (V): 2.149 -0.369 ----- 0.795 -0.310 0.918 RESID 15 (Q): 1.491 -0.213 ----- 0.752 -0.647 1.093 RESID 16 (K): -0.709 0.086 ----- 0.140 0.171 0.237 RESID 17 (G): -1.031 ----- ----- 0.673 ----- 0.145 RESID 18 (D): -0.071 0.040 ----- -0.904 -0.576 0.663 RESID 19 (Q): -0.808 -0.241 ----- 0.763 -0.281 -0.325 RESID 20 (K): -0.016 -0.058 ----- 0.477 -0.422 0.211 RESID 21 (A): -0.397 -0.147 ----- -0.436 0.356 -0.821 RESID 22 (F): -1.104 -0.307 ----- 1.252 -1.149 0.272 RESID 23 (N): -3.481 -0.194 ----- -0.198 -0.341 -0.054 RESID 24 (L): -1.968 -0.119 ----- 0.559 0.348 -0.258 RESID 25 (L): -0.137 -0.108 ----- 0.249 -0.033 -0.193 RESID 26 (V): 0.494 0.038 ----- -0.723 -0.115 -0.236 RESID 27 (V): -0.928 -0.071 ----- 0.174 0.433 0.463 RESID 28 (R): 0.177 -0.172 ----- 0.903 0.850 0.103 RESID 29 (Y): -3.603 0.064 ----- 2.356 0.663 0.173 RESID 30 (Q): 1.556 -0.238 ----- 1.670 -1.159 0.815 RESID 31 (H): -0.043 -0.125 ----- 0.954 -0.576 0.056 RESID 32 (K): 2.715 -0.121 ----- 0.537 0.086 0.221 RESID 33 (V): 0.171 -0.427 ----- 2.406 -0.841 -0.026 RESID 34 (A): 1.325 -0.346 ----- 0.822 -0.433 0.778 RESID 35 (S): -0.249 -0.173 ----- 0.333 -0.342 0.346 RESID 36 (L): 0.395 -0.221 ----- 0.478 0.903 0.270 RESID 37 (V): -0.542 -0.370 ----- 0.562 0.188 0.290 RESID 38 (S): 0.309 -0.042 ----- 0.855 0.307 0.474 RESID 39 (R): 0.593 0.045 ----- 0.030 -0.421 0.035 RESID 40 (Y): -1.190 -0.204 ----- 1.376 1.768 0.056 RESID 41 (V): -1.584 0.134 ----- -0.305 -0.199 -0.496 RESID 42 (P): ----- -0.250 ----- -0.029 -0.260 ----- RESID 43 (S): 0.386 -0.149 ----- 1.996 -0.040 -0.020 RESID 44 (G): -0.242 ----- ----- 0.757 ----- 0.604 RESID 45 (D): -2.008 0.070 ----- 0.739 0.314 -0.248 RESID 46 (V): -2.578 -0.502 ----- 0.061 0.442 -0.369 RESID 47 (P): ----- -0.162 ----- 0.596 -2.843 ----- RESID 48 (D): -1.923 -0.129 ----- 0.641 -0.252 0.020 RESID 49 (V): 1.904 -0.297 ----- 0.634 -0.787 -0.111 RESID 50 (V): -0.294 -0.386 ----- 0.643 0.017 0.119 RESID 51 (Q): -2.343 -0.063 ----- 0.791 0.232 0.083 RESID 52 (E): -0.251 -0.120 ----- 0.893 -0.372 0.178 RESID 53 (A): -0.811 -0.403 ----- 0.878 -1.733 0.961 RESID 54 (F): -4.331 -0.257 ----- 2.328 -0.214 0.130 RESID 55 (I): 1.982 0.029 ----- 1.428 -0.070 0.523 RESID 56 (K): -0.029 -0.293 ----- 1.423 -0.026 0.542 RESID 57 (A): -2.145 -0.426 ----- -0.138 -0.248 0.427 RESID 58 (Y): -3.186 -0.064 ----- 0.270 -0.517 0.196 RESID 59 (R): 0.044 -0.375 ----- 1.529 -0.260 0.820 RESID 60 (A): -1.726 0.303 ----- -0.678 0.488 0.143 RESID 61 (L): 4.436 0.011 ----- 1.179 0.101 -0.512 RESID 62 (D): -2.438 -0.182 ----- 0.563 -0.757 -0.069 RESID 63 (S): -1.844 0.023 ----- 0.490 0.091 0.528 RESID 64 (F): 1.185 0.271 ----- -1.757 -1.151 -0.047 RESID 65 (R): 9.599 -0.268 ----- 2.099 0.497 3.004 RESID 66 (G): -3.676 ----- ----- 1.587 ----- -0.658 RESID 67 (D): 0.477 0.001 ----- 0.394 -0.404 -0.254 RESID 68 (S): -1.260 -0.013 ----- -0.346 2.868 0.308 RESID 69 (A): -1.392 0.253 ----- 0.105 -0.913 1.059 RESID 70 (F): 4.626 -0.110 ----- 0.691 -0.618 0.589 RESID 71 (Y): -0.597 -0.443 ----- 1.214 -0.783 0.959 RESID 72 (T): -2.239 1.547 ----- -2.805 0.282 -1.055 RESID 73 (W): 0.450 -0.546 ----- 1.880 -0.545 -0.510 RESID 74 (L): -2.912 -0.419 ----- 0.147 0.060 0.345 RESID 75 (Y): 0.957 -0.830 ----- -1.032 0.043 0.443 RESID 76 (R): -2.000 -0.421 ----- -2.264 -1.776 -0.568 RESID 77 (I): -1.527 -0.732 ----- 1.225 -0.514 0.155 RESID 78 (A): 2.277 -0.472 ----- 0.929 -0.245 0.881 RESID 79 (V): 0.167 -0.594 ----- 2.059 -0.196 0.237 RESID 80 (N): 0.042 -0.181 ----- 0.275 -1.243 0.545 RESID 81 (T): 1.807 -0.374 ----- 1.492 -0.630 0.407 RESID 82 (A): 1.241 -0.290 ----- 0.571 -0.295 0.134 RESID 83 (K): -0.855 -0.219 ----- 1.390 -0.163 0.641 RESID 84 (N): -0.612 0.009 ----- 0.265 0.003 0.360 RESID 85 (Y): 2.022 -0.139 ----- 0.169 -0.264 0.338 RESID 86 (L): 1.192 0.034 ----- 0.369 -0.016 0.196 RESID 87 (V): 5.311 -0.287 ----- 1.404 1.390 0.463 RESID 88 (A): 0.453 0.003 ----- -0.625 -0.495 0.567 RESID 89 (Q): 1.672 -0.356 ----- 0.780 0.674 0.393 RESID 90 (G): -1.115 ----- ----- -0.078 ----- 0.018 RESID 91 (R): 1.702 -0.409 ----- 1.702 0.623 0.229 RESID 92 (R): 2.736 -0.172 ----- 0.242 -1.208 0.633 RESID 93 (L): 1.045 -0.328 ----- 0.426 0.458 0.428 RESID 94 (E): 2.647 -0.211 ----- 1.504 -0.522 0.531 RESID 95 (L): 1.091 0.223 ----- -0.420 0.847 -0.525 DATA CS_STAT_INFO N RMS: 2.423 ppm Count: 90 Average Difference: -0.175 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 96 Average Difference: 0.128 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 92 Average Difference: -0.568 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 88 Average Difference: 0.170 +/- 0.835 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 90 Average Difference: -0.253 +/- 0.522 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 118.206 3.642 RESID 4 (Q): HA 4.307 4.307 4.203 0.104 RESID 4 (Q): CA 55.724 55.724 56.531 -0.807 RESID 4 (Q): CB 29.297 29.297 28.489 0.808 RESID 4 (Q): H 8.500 8.500 8.534 -0.034 RESID 5 (L): N 124.347 124.347 119.175 5.172 RESID 5 (L): HA 4.548 4.548 4.602 -0.054 RESID 5 (L): CA 53.785 53.785 54.608 -0.823 RESID 5 (L): CB 41.886 41.886 42.082 -0.196 RESID 5 (L): H 8.565 8.565 8.611 -0.046 RESID 6 (T): N 114.442 114.442 111.914 2.528 RESID 6 (T): HA 4.353 4.353 4.188 0.165 RESID 6 (T): CA 61.195 61.195 61.378 -0.183 RESID 6 (T): CB 70.541 70.541 69.974 0.567 RESID 6 (T): H 7.950 7.950 7.787 0.163 RESID 7 (D): N 120.959 120.959 118.387 2.572 RESID 7 (D): HA 4.197 4.197 4.266 -0.069 RESID 7 (D): CA 57.820 57.820 56.884 0.936 RESID 7 (D): CB 39.621 39.621 40.090 -0.469 RESID 7 (D): H 9.008 9.008 9.046 -0.038 RESID 8 (Q): N 116.649 116.649 119.769 -3.120 RESID 8 (Q): HA 4.012 4.012 4.119 -0.107 RESID 8 (Q): CA 59.746 59.746 58.572 1.174 RESID 8 (Q): CB 28.188 28.188 28.792 -0.604 RESID 8 (Q): H 8.561 8.561 7.484 1.077 RESID 9 (V): N 120.579 120.579 119.803 0.776 RESID 9 (V): HA 3.760 3.760 4.164 -0.404 RESID 9 (V): CA 66.108 66.108 63.662 2.446 RESID 9 (V): CB 31.558 31.558 32.034 -0.476 RESID 9 (V): H 7.450 7.450 7.503 -0.053 RESID 10 (L): N 119.806 119.806 121.156 -1.350 RESID 10 (L): HA 3.917 3.917 4.160 -0.243 RESID 10 (L): CA 58.415 58.415 57.788 0.627 RESID 10 (L): CB 41.299 41.299 41.780 -0.481 RESID 10 (L): H 7.865 7.865 7.559 0.306 RESID 11 (V): N 119.041 119.041 118.478 0.563 RESID 11 (V): HA 3.280 3.280 3.547 -0.267 RESID 11 (V): CA 67.631 67.631 66.393 1.238 RESID 11 (V): CB 31.723 31.723 31.430 0.293 RESID 11 (V): H 8.734 8.734 7.682 1.052 RESID 12 (E): N 119.018 119.018 119.489 -0.471 RESID 12 (E): HA 4.110 4.110 3.967 0.143 RESID 12 (E): CA 59.514 59.514 59.410 0.104 RESID 12 (E): CB 28.603 28.603 29.371 -0.768 RESID 12 (E): H 7.802 7.802 7.572 0.230 RESID 13 (R): N 117.242 117.242 119.793 -2.551 RESID 13 (R): HA 4.011 4.011 4.150 -0.139 RESID 13 (R): CA 60.016 60.016 59.045 0.971 RESID 13 (R): CB 27.737 27.737 30.240 -2.503 RESID 13 (R): H 8.107 8.107 7.631 0.476 RESID 14 (V): N 121.430 121.430 118.884 2.546 RESID 14 (V): HA 3.767 3.767 4.122 -0.355 RESID 14 (V): CA 66.462 66.462 65.912 0.550 RESID 14 (V): CB 31.616 31.616 32.112 -0.496 RESID 14 (V): H 8.435 8.435 7.657 0.778 RESID 15 (Q): N 120.667 120.667 118.085 2.582 RESID 15 (Q): HA 4.088 4.088 4.113 -0.025 RESID 15 (Q): CA 58.628 58.628 57.998 0.630 RESID 15 (Q): CB 27.995 27.995 28.202 -0.207 RESID 15 (Q): H 8.670 8.670 7.834 0.836 RESID 16 (K): N 116.797 116.797 119.181 -2.384 RESID 16 (K): HA 4.374 4.374 4.258 0.116 RESID 16 (K): CA 56.278 56.278 56.634 -0.356 RESID 16 (K): CB 32.299 32.299 32.629 -0.330 RESID 16 (K): H 7.700 7.700 7.636 0.064 RESID 17 (G): N 107.001 107.001 107.588 -0.587 RESID 17 (G): CA 45.608 45.608 44.735 0.873 RESID 17 (G): H 7.927 7.927 7.744 0.183 RESID 18 (D): N 121.666 121.666 121.924 -0.258 RESID 18 (D): HA 4.769 4.769 4.740 0.029 RESID 18 (D): CA 52.999 52.999 53.903 -0.903 RESID 18 (D): CB 40.814 40.814 41.397 -0.583 RESID 18 (D): H 8.255 8.255 7.660 0.595 RESID 19 (Q): N 124.874 124.874 126.782 -1.908 RESID 19 (Q): HA 4.150 4.150 4.402 -0.252 RESID 19 (Q): CA 58.922 58.922 58.020 0.902 RESID 19 (Q): CB 28.759 28.759 29.041 -0.281 RESID 19 (Q): H 8.392 8.392 8.787 -0.395 RESID 20 (K): N 119.006 119.006 119.105 -0.099 RESID 20 (K): HA 4.118 4.118 4.185 -0.067 RESID 20 (K): CA 58.642 58.642 58.119 0.523 RESID 20 (K): CB 31.678 31.678 32.167 -0.489 RESID 20 (K): H 8.348 8.348 8.200 0.148 RESID 21 (A): N 121.687 121.687 121.736 -0.049 RESID 21 (A): HA 4.010 4.010 4.177 -0.167 RESID 21 (A): CA 54.485 54.485 54.733 -0.248 RESID 21 (A): CB 18.634 18.634 18.160 0.474 RESID 21 (A): H 7.500 7.500 8.415 -0.915 RESID 22 (F): N 117.219 117.219 118.893 -1.674 RESID 22 (F): HA 3.994 3.994 4.249 -0.255 RESID 22 (F): CA 61.907 61.907 60.487 1.420 RESID 22 (F): CB 38.571 38.571 39.559 -0.988 RESID 22 (F): H 7.810 7.810 7.811 -0.001 RESID 23 (N): N 115.600 115.600 118.997 -3.397 RESID 23 (N): HA 4.163 4.163 4.274 -0.111 RESID 23 (N): CA 56.264 56.264 56.446 -0.182 RESID 23 (N): CB 38.131 38.131 38.415 -0.284 RESID 23 (N): H 7.711 7.711 7.725 -0.014 RESID 24 (L): N 117.605 117.605 119.479 -1.874 RESID 24 (L): HA 3.999 3.999 4.093 -0.094 RESID 24 (L): CA 57.811 57.811 57.303 0.508 RESID 24 (L): CB 41.367 41.367 41.027 0.340 RESID 24 (L): H 7.344 7.344 7.553 -0.209 RESID 25 (L): N 120.426 120.426 120.560 -0.134 RESID 25 (L): HA 3.938 3.938 4.033 -0.095 RESID 25 (L): CA 57.863 57.863 57.603 0.260 RESID 25 (L): CB 41.479 41.479 41.574 -0.095 RESID 25 (L): H 7.036 7.036 7.209 -0.173 RESID 26 (V): N 119.676 119.676 119.257 0.419 RESID 26 (V): HA 2.857 2.857 2.902 -0.045 RESID 26 (V): CA 65.821 65.821 66.432 -0.611 RESID 26 (V): CB 30.816 30.816 30.849 -0.033 RESID 26 (V): H 7.369 7.369 7.679 -0.310 RESID 27 (V): N 117.098 117.098 117.885 -0.787 RESID 27 (V): HA 3.542 3.542 3.539 0.003 RESID 27 (V): CA 65.837 65.837 65.378 0.459 RESID 27 (V): CB 31.728 31.728 30.851 0.877 RESID 27 (V): H 7.816 7.816 7.460 0.356 RESID 28 (R): N 118.592 118.592 118.320 0.272 RESID 28 (R): HA 3.838 3.838 3.948 -0.110 RESID 28 (R): CA 59.356 59.356 58.492 0.864 RESID 28 (R): CB 31.069 31.069 30.199 0.870 RESID 28 (R): H 7.491 7.491 7.381 0.110 RESID 29 (Y): N 112.635 112.635 117.082 -4.447 RESID 29 (Y): HA 4.945 4.945 4.900 0.045 RESID 29 (Y): CA 60.438 60.438 58.062 2.376 RESID 29 (Y): CB 40.619 40.619 39.133 1.486 RESID 29 (Y): H 7.675 7.675 7.491 0.184 RESID 30 (Q): N 123.043 123.043 121.362 1.681 RESID 30 (Q): HA 4.119 4.119 4.327 -0.208 RESID 30 (Q): CA 61.409 61.409 59.484 1.925 RESID 30 (Q): CB 26.933 26.933 27.968 -1.035 RESID 30 (Q): H 9.056 9.056 8.215 0.841 RESID 31 (H): N 118.704 118.704 117.231 1.473 RESID 31 (H): HA 4.435 4.435 4.659 -0.224 RESID 31 (H): CA 59.580 59.580 57.842 1.738 RESID 31 (H): CB 29.396 29.396 29.776 -0.380 RESID 31 (H): H 8.616 8.616 8.374 0.242 RESID 32 (K): N 122.594 122.594 120.724 1.870 RESID 32 (K): HA 4.029 4.029 4.297 -0.268 RESID 32 (K): CA 59.869 59.869 58.718 1.151 RESID 32 (K): CB 32.580 32.580 32.791 -0.211 RESID 32 (K): H 7.848 7.848 7.594 0.254 RESID 33 (V): N 119.621 119.621 119.676 -0.055 RESID 33 (V): HA 3.480 3.480 3.951 -0.471 RESID 33 (V): CA 66.671 66.671 64.384 2.287 RESID 33 (V): CB 31.142 31.142 31.977 -0.836 RESID 33 (V): H 8.653 8.653 8.674 -0.021 RESID 34 (A): N 122.622 122.622 121.532 1.090 RESID 34 (A): HA 3.736 3.736 4.098 -0.362 RESID 34 (A): CA 55.762 55.762 55.046 0.716 RESID 34 (A): CB 17.681 17.681 18.188 -0.507 RESID 34 (A): H 8.498 8.498 7.761 0.737 RESID 35 (S): N 113.674 113.674 113.873 -0.199 RESID 35 (S): HA 4.040 4.040 4.298 -0.258 RESID 35 (S): CA 61.765 61.765 60.556 1.209 RESID 35 (S): CB 62.766 62.766 63.358 -0.592 RESID 35 (S): H 7.897 7.897 7.711 0.186 RESID 36 (L): N 123.203 123.203 121.498 1.705 RESID 36 (L): HA 3.992 3.992 4.290 -0.298 RESID 36 (L): CA 57.863 57.863 57.355 0.508 RESID 36 (L): CB 42.718 42.718 42.539 0.179 RESID 36 (L): H 7.494 7.494 7.299 0.195 RESID 37 (V): N 114.122 114.122 114.786 -0.664 RESID 37 (V): HA 3.627 3.627 3.994 -0.367 RESID 37 (V): CA 65.879 65.879 65.466 0.413 RESID 37 (V): CB 31.214 31.214 31.037 0.177 RESID 37 (V): H 8.530 8.530 8.335 0.195 RESID 38 (S): N 116.259 116.259 115.644 0.615 RESID 38 (S): HA 4.276 4.276 4.326 -0.050 RESID 38 (S): CA 60.898 60.898 60.019 0.879 RESID 38 (S): CB 63.143 63.143 62.898 0.245 RESID 38 (S): H 8.136 8.136 7.688 0.448 RESID 39 (R): N 119.029 119.029 118.202 0.827 RESID 39 (R): HA 3.995 3.995 4.006 -0.011 RESID 39 (R): CA 57.640 57.640 57.294 0.346 RESID 39 (R): CB 29.719 29.719 30.241 -0.523 RESID 39 (R): H 7.310 7.310 7.292 0.018 RESID 40 (Y): N 114.123 114.123 115.659 -1.536 RESID 40 (Y): HA 4.472 4.472 4.679 -0.207 RESID 40 (Y): CA 59.298 59.298 57.903 1.395 RESID 40 (Y): CB 42.809 42.809 40.897 1.912 RESID 40 (Y): H 7.786 7.786 7.771 0.015 RESID 41 (V): N 112.721 112.721 114.108 -1.387 RESID 41 (V): HA 4.853 4.853 4.715 0.138 RESID 41 (V): CA 57.942 57.942 58.292 -0.350 RESID 41 (V): CB 33.171 33.171 33.127 0.044 RESID 41 (V): H 7.388 7.388 7.738 -0.350 RESID 42 (P): HA 4.415 4.415 4.653 -0.238 RESID 42 (P): CA 62.645 62.645 63.227 -0.582 RESID 42 (P): CB 32.603 32.603 32.363 0.240 RESID 43 (S): N 116.784 116.784 116.901 -0.117 RESID 43 (S): HA 4.009 4.009 4.219 -0.210 RESID 43 (S): CA 62.098 62.098 60.202 1.896 RESID 43 (S): CB 62.862 62.862 62.809 0.053 RESID 43 (S): H 8.602 8.602 8.502 0.100 RESID 44 (G): N 107.756 107.756 109.021 -1.265 RESID 44 (G): CA 46.503 46.503 45.558 0.945 RESID 44 (G): H 8.812 8.812 8.265 0.547 RESID 45 (D): N 117.822 117.822 120.058 -2.236 RESID 45 (D): HA 4.875 4.875 4.857 0.018 RESID 45 (D): CA 54.770 54.770 54.333 0.437 RESID 45 (D): CB 42.593 42.593 42.618 -0.025 RESID 45 (D): H 7.764 7.764 8.007 -0.243 RESID 46 (V): N 119.385 119.385 121.876 -2.491 RESID 46 (V): HA 3.233 3.233 3.809 -0.576 RESID 46 (V): CA 68.546 68.546 68.161 0.385 RESID 46 (V): CB 29.851 29.851 29.040 0.811 RESID 46 (V): H 7.148 7.148 7.563 -0.415 RESID 47 (P): HA 4.113 4.113 4.288 -0.175 RESID 47 (P): CA 66.527 66.527 65.925 0.602 RESID 47 (P): CB 28.496 28.496 31.224 -2.728 RESID 48 (D): N 116.654 116.654 118.087 -1.433 RESID 48 (D): HA 4.384 4.384 4.502 -0.118 RESID 48 (D): CA 57.268 57.268 56.600 0.668 RESID 48 (D): CB 40.657 40.657 41.011 -0.353 RESID 48 (D): H 7.473 7.473 7.600 -0.127 RESID 49 (V): N 121.848 121.848 119.291 2.557 RESID 49 (V): HA 3.364 3.364 3.669 -0.305 RESID 49 (V): CA 66.354 66.354 64.924 1.430 RESID 49 (V): CB 30.961 30.961 31.437 -0.476 RESID 49 (V): H 7.600 7.600 7.617 -0.017 RESID 50 (V): N 119.961 119.961 120.657 -0.696 RESID 50 (V): HA 3.176 3.176 3.561 -0.385 RESID 50 (V): CA 67.270 67.270 66.881 0.389 RESID 50 (V): CB 31.662 31.662 31.557 0.105 RESID 50 (V): H 8.567 8.567 8.500 0.067 RESID 51 (Q): N 116.203 116.203 118.146 -1.943 RESID 51 (Q): HA 4.204 4.204 4.212 -0.008 RESID 51 (Q): CA 59.334 59.334 58.847 0.487 RESID 51 (Q): CB 28.717 28.717 28.540 0.177 RESID 51 (Q): H 7.802 7.802 7.750 0.052 RESID 52 (E): N 119.616 119.616 119.896 -0.280 RESID 52 (E): HA 4.085 4.085 4.211 -0.126 RESID 52 (E): CA 59.267 59.267 58.107 1.160 RESID 52 (E): CB 29.178 29.178 29.620 -0.442 RESID 52 (E): H 7.880 7.880 7.683 0.197 RESID 53 (A): N 120.964 120.964 122.397 -1.433 RESID 53 (A): HA 3.713 3.713 4.141 -0.428 RESID 53 (A): CA 55.176 55.176 54.330 0.847 RESID 53 (A): CB 16.573 16.573 18.452 -1.879 RESID 53 (A): H 8.381 8.381 7.435 0.946 RESID 54 (F): N 113.370 113.370 117.384 -4.014 RESID 54 (F): HA 4.329 4.329 4.576 -0.247 RESID 54 (F): CA 63.496 63.496 61.204 2.292 RESID 54 (F): CB 39.097 39.097 39.228 -0.131 RESID 54 (F): H 7.942 7.942 8.024 -0.082 RESID 55 (I): N 121.983 121.983 119.641 2.342 RESID 55 (I): HA 3.946 3.946 3.941 0.005 RESID 55 (I): CA 64.969 64.969 62.889 2.080 RESID 55 (I): CB 37.589 37.589 37.491 0.098 RESID 55 (I): H 8.373 8.373 7.788 0.585 RESID 56 (K): N 120.661 120.661 120.772 -0.111 RESID 56 (K): HA 3.860 3.860 4.153 -0.293 RESID 56 (K): CA 59.835 59.835 58.399 1.436 RESID 56 (K): CB 31.904 31.904 31.947 -0.043 RESID 56 (K): H 8.318 8.318 7.687 0.631 RESID 57 (A): N 119.884 119.884 122.110 -2.226 RESID 57 (A): HA 3.784 3.784 4.177 -0.393 RESID 57 (A): CA 54.552 54.552 54.729 -0.177 RESID 57 (A): CB 18.251 18.251 18.472 -0.221 RESID 57 (A): H 7.937 7.937 7.505 0.432 RESID 58 (Y): N 116.541 116.541 119.562 -3.021 RESID 58 (Y): HA 3.549 3.549 3.751 -0.202 RESID 58 (Y): CA 61.528 61.528 61.287 0.241 RESID 58 (Y): CB 37.885 37.885 38.425 -0.540 RESID 58 (Y): H 8.404 8.404 8.128 0.276 RESID 59 (R): N 116.321 116.321 116.206 0.115 RESID 59 (R): HA 3.791 3.791 4.195 -0.404 RESID 59 (R): CA 58.500 58.500 56.991 1.509 RESID 59 (R): CB 30.268 30.268 30.358 -0.090 RESID 59 (R): H 8.404 8.404 7.816 0.588 RESID 60 (A): N 118.867 118.867 120.731 -1.864 RESID 60 (A): HA 4.879 4.879 4.600 0.279 RESID 60 (A): CA 51.372 51.372 51.898 -0.526 RESID 60 (A): CB 20.539 20.539 20.289 0.250 RESID 60 (A): H 7.630 7.630 7.628 0.002 RESID 61 (L): N 124.902 124.902 121.135 3.767 RESID 61 (L): HA 4.094 4.094 4.132 -0.038 RESID 61 (L): CA 58.442 58.442 57.387 1.055 RESID 61 (L): CB 42.290 42.290 42.131 0.159 RESID 61 (L): H 7.598 7.598 8.105 -0.507 RESID 62 (D): N 117.094 117.094 118.597 -1.503 RESID 62 (D): HA 4.345 4.345 4.492 -0.147 RESID 62 (D): CA 56.690 56.690 55.919 0.771 RESID 62 (D): CB 39.812 39.812 40.661 -0.849 RESID 62 (D): H 8.686 8.686 8.828 -0.142 RESID 63 (S): N 112.854 112.854 114.307 -1.453 RESID 63 (S): HA 4.554 4.554 4.477 0.077 RESID 63 (S): CA 58.052 58.052 57.124 0.928 RESID 63 (S): CB 64.719 64.719 64.273 0.446 RESID 63 (S): H 7.969 7.969 7.366 0.603 RESID 64 (F): N 125.623 125.623 124.714 0.909 RESID 64 (F): HA 4.238 4.238 3.991 0.247 RESID 64 (F): CA 56.826 56.826 58.607 -1.781 RESID 64 (F): CB 38.210 38.210 39.322 -1.112 RESID 64 (F): H 7.383 7.383 7.472 -0.089 RESID 65 (R): N 133.273 133.273 124.084 9.189 RESID 65 (R): HA 3.861 3.861 4.120 -0.259 RESID 65 (R): CA 57.826 57.826 55.588 2.238 RESID 65 (R): CB 31.054 31.054 30.639 0.415 RESID 65 (R): H 10.968 10.968 7.755 3.213 RESID 66 (G): N 103.283 103.283 106.595 -3.312 RESID 66 (G): CA 46.309 46.309 44.806 1.503 RESID 66 (G): H 5.673 5.673 6.189 -0.516 RESID 67 (D): N 120.001 120.001 118.960 1.041 RESID 67 (D): HA 4.551 4.551 4.513 0.038 RESID 67 (D): CA 55.488 55.488 54.986 0.502 RESID 67 (D): CB 40.655 40.655 40.885 -0.230 RESID 67 (D): H 7.960 7.960 8.096 -0.136 RESID 68 (S): N 110.787 110.787 112.244 -1.457 RESID 68 (S): HA 4.633 4.633 4.629 0.004 RESID 68 (S): CA 56.762 56.762 57.567 -0.805 RESID 68 (S): CB 67.439 67.439 64.977 2.462 RESID 68 (S): H 7.692 7.692 7.383 0.309 RESID 69 (A): N 122.464 122.464 124.022 -1.558 RESID 69 (A): HA 4.692 4.692 4.413 0.279 RESID 69 (A): CA 52.674 52.674 52.749 -0.075 RESID 69 (A): CB 18.751 18.751 19.556 -0.805 RESID 69 (A): H 9.726 9.726 8.646 1.080 RESID 70 (F): N 127.188 127.188 122.138 5.050 RESID 70 (F): HA 4.085 4.085 4.196 -0.111 RESID 70 (F): CA 62.108 62.108 61.247 0.861 RESID 70 (F): CB 39.054 39.054 39.736 -0.682 RESID 70 (F): H 9.774 9.774 8.757 1.017 RESID 71 (Y): N 117.533 117.533 118.371 -0.838 RESID 71 (Y): HA 3.449 3.449 3.925 -0.476 RESID 71 (Y): CA 61.684 61.684 60.675 1.009 RESID 71 (Y): CB 37.072 37.072 37.904 -0.832 RESID 71 (Y): H 9.720 9.720 8.744 0.976 RESID 72 (T): N 114.574 114.574 116.844 -2.270 RESID 72 (T): HA 5.436 5.436 3.886 1.550 RESID 72 (T): CA 63.426 63.426 66.481 -3.055 RESID 72 (T): CB 68.762 68.762 68.475 0.287 RESID 72 (T): H 6.675 6.675 7.708 -1.033 RESID 73 (W): N 123.561 123.561 122.904 0.657 RESID 73 (W): HA 3.956 3.956 4.512 -0.556 RESID 73 (W): CA 62.112 62.112 60.121 1.991 RESID 73 (W): CB 28.971 28.971 29.500 -0.529 RESID 73 (W): H 6.924 6.924 7.423 -0.499 RESID 74 (L): N 118.760 118.760 121.319 -2.559 RESID 74 (L): HA 2.960 2.960 3.358 -0.398 RESID 74 (L): CA 57.105 57.105 56.854 0.251 RESID 74 (L): CB 41.503 41.503 41.379 0.124 RESID 74 (L): H 7.903 7.903 7.666 0.237 RESID 75 (Y): N 119.616 119.616 118.803 0.813 RESID 75 (Y): HA 2.928 2.928 3.725 -0.797 RESID 75 (Y): CA 60.187 60.187 61.479 -1.292 RESID 75 (Y): CB 37.987 37.987 38.030 -0.043 RESID 75 (Y): H 8.717 8.717 8.148 0.569 RESID 76 (R): N 116.789 116.789 118.770 -1.981 RESID 76 (R): HA 3.634 3.634 4.038 -0.404 RESID 76 (R): CA 56.003 56.003 58.334 -2.331 RESID 76 (R): CB 27.476 27.476 29.358 -1.882 RESID 76 (R): H 6.809 6.809 7.458 -0.649 RESID 77 (I): N 117.721 117.721 119.350 -1.629 RESID 77 (I): HA 2.853 2.853 3.527 -0.674 RESID 77 (I): CA 65.599 65.599 64.674 0.925 RESID 77 (I): CB 36.937 36.937 37.357 -0.420 RESID 77 (I): H 7.316 7.316 7.205 0.111 RESID 78 (A): N 125.528 125.528 123.111 2.417 RESID 78 (A): HA 3.369 3.369 3.833 -0.464 RESID 78 (A): CA 55.876 55.876 54.951 0.925 RESID 78 (A): CB 17.833 17.833 18.081 -0.248 RESID 78 (A): H 8.788 8.788 7.778 1.010 RESID 79 (V): N 117.392 117.392 117.367 0.025 RESID 79 (V): HA 2.819 2.819 3.367 -0.548 RESID 79 (V): CA 67.174 67.174 65.049 2.125 RESID 79 (V): CB 31.642 31.642 31.784 -0.142 RESID 79 (V): H 8.046 8.046 7.524 0.522 RESID 80 (N): N 117.152 117.152 116.900 0.252 RESID 80 (N): HA 4.368 4.368 4.542 -0.174 RESID 80 (N): CA 55.630 55.630 54.987 0.643 RESID 80 (N): CB 36.752 36.752 37.966 -1.214 RESID 80 (N): H 8.146 8.146 7.789 0.357 RESID 81 (T): N 119.140 119.140 117.574 1.566 RESID 81 (T): HA 3.795 3.795 4.116 -0.321 RESID 81 (T): CA 67.441 67.441 66.307 1.134 RESID 81 (T): CB 68.102 68.102 68.674 -0.572 RESID 81 (T): H 8.320 8.320 7.838 0.482 RESID 82 (A): N 124.957 124.957 123.390 1.567 RESID 82 (A): HA 3.789 3.789 4.071 -0.282 RESID 82 (A): CA 55.415 55.415 54.812 0.603 RESID 82 (A): CB 18.020 18.020 18.372 -0.352 RESID 82 (A): H 8.037 8.037 7.728 0.309 RESID 83 (K): N 116.190 116.190 117.142 -0.952 RESID 83 (K): HA 3.815 3.815 4.047 -0.232 RESID 83 (K): CA 60.160 60.160 58.952 1.208 RESID 83 (K): CB 32.312 32.312 32.497 -0.185 RESID 83 (K): H 8.314 8.314 7.922 0.392 RESID 84 (N): N 117.083 117.083 117.422 -0.339 RESID 84 (N): HA 4.486 4.486 4.544 -0.058 RESID 84 (N): CA 55.213 55.213 54.891 0.322 RESID 84 (N): CB 38.461 38.461 38.266 0.195 RESID 84 (N): H 8.004 8.004 7.726 0.278 RESID 85 (Y): N 122.935 122.935 121.527 1.408 RESID 85 (Y): HA 4.147 4.147 4.270 -0.123 RESID 85 (Y): CA 61.408 61.408 61.439 -0.031 RESID 85 (Y): CB 38.428 38.428 38.653 -0.225 RESID 85 (Y): H 7.935 7.935 7.545 0.390 RESID 86 (L): N 119.119 119.119 117.982 1.137 RESID 86 (L): HA 3.998 3.998 3.917 0.081 RESID 86 (L): CA 57.647 57.647 57.291 0.355 RESID 86 (L): CB 41.906 41.906 41.792 0.114 RESID 86 (L): H 7.810 7.810 7.402 0.408 RESID 87 (V): N 118.991 118.991 118.777 0.214 RESID 87 (V): HA 3.806 3.806 3.833 -0.027 RESID 87 (V): CA 64.989 64.989 63.844 1.145 RESID 87 (V): CB 32.126 32.126 31.926 0.200 RESID 87 (V): H 7.701 7.701 7.448 0.253 RESID 88 (A): N 123.643 123.643 121.388 2.255 RESID 88 (A): HA 4.088 4.088 4.107 -0.019 RESID 88 (A): CA 54.188 54.188 54.503 -0.315 RESID 88 (A): CB 18.460 18.460 18.596 -0.136 RESID 88 (A): H 7.978 7.978 7.430 0.548 RESID 89 (Q): N 116.659 116.659 114.953 1.706 RESID 89 (Q): HA 4.024 4.024 4.354 -0.330 RESID 89 (Q): CA 56.818 56.818 56.272 0.546 RESID 89 (Q): CB 28.776 28.776 29.661 -0.885 RESID 89 (Q): H 7.974 7.974 7.576 0.398 RESID 90 (G): N 107.464 107.464 108.073 -0.609 RESID 90 (G): CA 45.782 45.782 45.987 -0.205 RESID 90 (G): H 7.967 7.967 7.781 0.186 RESID 91 (R): N 119.736 119.736 118.582 1.154 RESID 91 (R): HA 4.299 4.299 4.565 -0.266 RESID 91 (R): CA 56.216 56.216 54.415 1.801 RESID 91 (R): CB 30.805 30.805 30.394 0.411 RESID 91 (R): H 7.824 7.824 7.569 0.255 RESID 92 (R): N 120.592 120.592 121.319 -0.727 RESID 92 (R): HA 4.270 4.270 4.114 0.156 RESID 92 (R): CA 56.451 56.451 58.920 -2.469 RESID 92 (R): CB 30.658 30.658 29.934 0.724 RESID 92 (R): H 8.038 8.038 7.269 0.769 RESID 93 (L): N 122.274 122.274 117.257 5.017 RESID 93 (L): HA 4.258 4.258 4.563 -0.305 RESID 93 (L): CA 55.463 55.463 55.462 0.001 RESID 93 (L): CB 42.203 42.203 42.343 -0.140 RESID 93 (L): H 8.147 8.147 7.641 0.506 RESID 94 (E): N 120.794 120.794 118.973 1.821 RESID 94 (E): HA 4.249 4.249 4.435 -0.186 RESID 94 (E): CA 56.557 56.557 56.622 -0.065 RESID 94 (E): CB 30.103 30.103 30.765 -0.662 RESID 94 (E): H 8.241 8.241 7.718 0.523 RESID 95 (L): N 122.290 122.290 119.226 3.064 RESID 95 (L): HA 4.312 4.312 4.582 -0.270 RESID 95 (L): CA 55.080 55.080 54.990 0.090 RESID 95 (L): CB 42.130 42.130 43.997 -1.867 RESID 95 (L): H 8.068 8.068 7.755 0.313 N HA C CA CB H RESID 5 (L): 5.172 -0.054 ----- -0.823 -0.196 -0.046 RESID 6 (T): 2.528 0.165 ----- -0.183 0.567 0.163 RESID 7 (D): 2.572 -0.069 ----- 0.936 -0.469 -0.038 RESID 8 (Q): -3.120 -0.107 ----- 1.174 -0.604 1.077 RESID 9 (V): 0.776 -0.404 ----- 2.446 -0.476 -0.053 RESID 10 (L): -1.350 -0.243 ----- 0.627 -0.481 0.306 RESID 11 (V): 0.563 -0.267 ----- 1.238 0.293 1.052 RESID 12 (E): -0.471 0.143 ----- 0.104 -0.768 0.230 RESID 13 (R): -2.551 -0.139 ----- 0.971 -2.503 0.476 RESID 14 (V): 2.546 -0.355 ----- 0.550 -0.496 0.778 RESID 15 (Q): 2.582 -0.025 ----- 0.630 -0.207 0.836 RESID 16 (K): -2.384 0.116 ----- -0.356 -0.330 0.064 RESID 17 (G): -0.587 ----- ----- 0.873 ----- 0.183 RESID 18 (D): -0.258 0.029 ----- -0.903 -0.583 0.595 RESID 19 (Q): -1.908 -0.252 ----- 0.902 -0.281 -0.395 RESID 20 (K): -0.099 -0.067 ----- 0.523 -0.489 0.148 RESID 21 (A): -0.049 -0.167 ----- -0.248 0.474 -0.915 RESID 22 (F): -1.674 -0.255 ----- 1.420 -0.988 -0.001 RESID 23 (N): -3.397 -0.111 ----- -0.182 -0.284 -0.014 RESID 24 (L): -1.874 -0.094 ----- 0.508 0.340 -0.209 RESID 25 (L): -0.134 -0.095 ----- 0.260 -0.095 -0.173 RESID 26 (V): 0.419 -0.045 ----- -0.611 -0.033 -0.310 RESID 27 (V): -0.787 0.003 ----- 0.459 0.877 0.356 RESID 28 (R): 0.272 -0.110 ----- 0.864 0.870 0.110 RESID 29 (Y): -4.447 0.045 ----- 2.376 1.486 0.184 RESID 30 (Q): 1.681 -0.208 ----- 1.925 -1.035 0.841 RESID 31 (H): 1.473 -0.224 ----- 1.738 -0.380 0.242 RESID 32 (K): 1.870 -0.268 ----- 1.151 -0.211 0.254 RESID 33 (V): -0.055 -0.471 ----- 2.287 -0.836 -0.021 RESID 34 (A): 1.090 -0.362 ----- 0.716 -0.507 0.737 RESID 35 (S): -0.199 -0.258 ----- 1.209 -0.592 0.186 RESID 36 (L): 1.705 -0.298 ----- 0.508 0.179 0.195 RESID 37 (V): -0.664 -0.367 ----- 0.413 0.177 0.195 RESID 38 (S): 0.615 -0.050 ----- 0.879 0.245 0.448 RESID 39 (R): 0.827 -0.011 ----- 0.346 -0.523 0.018 RESID 40 (Y): -1.536 -0.207 ----- 1.395 1.912 0.015 RESID 41 (V): -1.387 0.138 ----- -0.350 0.044 -0.350 RESID 42 (P): ----- -0.238 ----- -0.582 0.240 ----- RESID 43 (S): -0.117 -0.210 ----- 1.896 0.053 0.100 RESID 44 (G): -1.265 ----- ----- 0.945 ----- 0.547 RESID 45 (D): -2.236 0.018 ----- 0.437 -0.025 -0.243 RESID 46 (V): -2.491 -0.576 ----- 0.385 0.811 -0.415 RESID 47 (P): ----- -0.175 ----- 0.602 -2.728 ----- RESID 48 (D): -1.433 -0.118 ----- 0.668 -0.353 -0.127 RESID 49 (V): 2.557 -0.305 ----- 1.430 -0.476 -0.017 RESID 50 (V): -0.696 -0.385 ----- 0.389 0.105 0.067 RESID 51 (Q): -1.943 -0.008 ----- 0.487 0.177 0.052 RESID 52 (E): -0.280 -0.126 ----- 1.160 -0.442 0.197 RESID 53 (A): -1.433 -0.428 ----- 0.847 -1.879 0.946 RESID 54 (F): -4.014 -0.247 ----- 2.292 -0.131 -0.082 RESID 55 (I): 2.342 0.005 ----- 2.080 0.098 0.585 RESID 56 (K): -0.111 -0.293 ----- 1.436 -0.043 0.631 RESID 57 (A): -2.226 -0.393 ----- -0.177 -0.221 0.432 RESID 58 (Y): -3.021 -0.202 ----- 0.241 -0.540 0.276 RESID 59 (R): 0.115 -0.404 ----- 1.509 -0.090 0.588 RESID 60 (A): -1.864 0.279 ----- -0.526 0.250 0.002 RESID 61 (L): 3.767 -0.038 ----- 1.055 0.159 -0.507 RESID 62 (D): -1.503 -0.147 ----- 0.771 -0.849 -0.142 RESID 63 (S): -1.453 0.077 ----- 0.928 0.446 0.603 RESID 64 (F): 0.909 0.247 ----- -1.781 -1.112 -0.089 RESID 65 (R): 9.189 -0.259 ----- 2.238 0.415 3.213 RESID 66 (G): -3.312 ----- ----- 1.503 ----- -0.516 RESID 67 (D): 1.041 0.038 ----- 0.502 -0.230 -0.136 RESID 68 (S): -1.457 0.004 ----- -0.805 2.462 0.309 RESID 69 (A): -1.558 0.279 ----- -0.075 -0.805 1.080 RESID 70 (F): 5.050 -0.111 ----- 0.861 -0.682 1.017 RESID 71 (Y): -0.838 -0.476 ----- 1.009 -0.832 0.976 RESID 72 (T): -2.270 1.550 ----- -3.055 0.287 -1.033 RESID 73 (W): 0.657 -0.556 ----- 1.991 -0.529 -0.499 RESID 74 (L): -2.559 -0.398 ----- 0.251 0.124 0.237 RESID 75 (Y): 0.813 -0.797 ----- -1.292 -0.043 0.569 RESID 76 (R): -1.981 -0.404 ----- -2.331 -1.882 -0.649 RESID 77 (I): -1.629 -0.674 ----- 0.925 -0.420 0.111 RESID 78 (A): 2.417 -0.464 ----- 0.925 -0.248 1.010 RESID 79 (V): 0.025 -0.548 ----- 2.125 -0.142 0.522 RESID 80 (N): 0.252 -0.174 ----- 0.643 -1.214 0.357 RESID 81 (T): 1.566 -0.321 ----- 1.134 -0.572 0.482 RESID 82 (A): 1.567 -0.282 ----- 0.603 -0.352 0.309 RESID 83 (K): -0.952 -0.232 ----- 1.208 -0.185 0.392 RESID 84 (N): -0.339 -0.058 ----- 0.322 0.195 0.278 RESID 85 (Y): 1.408 -0.123 ----- -0.031 -0.225 0.390 RESID 86 (L): 1.137 0.081 ----- 0.355 0.114 0.408 RESID 87 (V): 0.214 -0.027 ----- 1.145 0.200 0.253 RESID 88 (A): 2.255 -0.019 ----- -0.315 -0.136 0.548 RESID 89 (Q): 1.706 -0.330 ----- 0.546 -0.885 0.398 RESID 90 (G): -0.609 ----- ----- -0.205 ----- 0.186 RESID 91 (R): 1.154 -0.266 ----- 1.801 0.411 0.255 RESID 92 (R): -0.727 0.156 ----- -2.469 0.724 0.769 RESID 93 (L): 5.017 -0.305 ----- 0.001 -0.140 0.506 RESID 94 (E): 1.821 -0.186 ----- -0.065 -0.662 0.523 RESID 95 (L): 3.064 -0.270 ----- 0.090 -1.867 0.313 DATA CS_STAT_INFO N RMS: 2.232 ppm Count: 90 Average Difference: -0.079 +/- 2.243 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 96 Average Difference: 0.127 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 92 Average Difference: -0.554 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 88 Average Difference: 0.213 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 90 Average Difference: -0.257 +/- 0.532 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 116.560 5.288 RESID 4 (Q): HA 4.307 4.307 3.962 0.345 RESID 4 (Q): CA 55.724 55.724 56.049 -0.325 RESID 4 (Q): CB 29.297 29.297 28.580 0.717 RESID 4 (Q): H 8.500 8.500 7.495 1.005 RESID 5 (L): N 124.347 124.347 122.432 1.915 RESID 5 (L): HA 4.548 4.548 4.521 0.027 RESID 5 (L): CA 53.785 53.785 54.084 -0.299 RESID 5 (L): CB 41.886 41.886 40.169 1.717 RESID 5 (L): H 8.565 8.565 8.431 0.134 RESID 6 (T): N 114.442 114.442 112.190 2.252 RESID 6 (T): HA 4.353 4.353 4.311 0.042 RESID 6 (T): CA 61.195 61.195 60.584 0.611 RESID 6 (T): CB 70.541 70.541 70.761 -0.220 RESID 6 (T): H 7.950 7.950 7.571 0.379 RESID 7 (D): N 120.959 120.959 117.833 3.126 RESID 7 (D): HA 4.197 4.197 4.267 -0.070 RESID 7 (D): CA 57.820 57.820 56.967 0.853 RESID 7 (D): CB 39.621 39.621 40.069 -0.448 RESID 7 (D): H 9.008 9.008 9.044 -0.036 RESID 8 (Q): N 116.649 116.649 120.114 -3.465 RESID 8 (Q): HA 4.012 4.012 4.160 -0.148 RESID 8 (Q): CA 59.746 59.746 58.567 1.179 RESID 8 (Q): CB 28.188 28.188 28.799 -0.612 RESID 8 (Q): H 8.561 8.561 7.654 0.907 RESID 9 (V): N 120.579 120.579 115.916 4.663 RESID 9 (V): HA 3.760 3.760 3.999 -0.239 RESID 9 (V): CA 66.108 66.108 64.799 1.309 RESID 9 (V): CB 31.558 31.558 31.704 -0.146 RESID 9 (V): H 7.450 7.450 7.458 -0.008 RESID 10 (L): N 119.806 119.806 121.595 -1.789 RESID 10 (L): HA 3.917 3.917 4.184 -0.267 RESID 10 (L): CA 58.415 58.415 57.808 0.607 RESID 10 (L): CB 41.299 41.299 41.858 -0.560 RESID 10 (L): H 7.865 7.865 7.521 0.344 RESID 11 (V): N 119.041 119.041 118.287 0.754 RESID 11 (V): HA 3.280 3.280 3.577 -0.297 RESID 11 (V): CA 67.631 67.631 66.322 1.309 RESID 11 (V): CB 31.723 31.723 31.093 0.630 RESID 11 (V): H 8.734 8.734 7.752 0.982 RESID 12 (E): N 119.018 119.018 118.903 0.115 RESID 12 (E): HA 4.110 4.110 4.110 -0.000 RESID 12 (E): CA 59.514 59.514 58.814 0.700 RESID 12 (E): CB 28.603 28.603 29.235 -0.631 RESID 12 (E): H 7.802 7.802 7.547 0.255 RESID 13 (R): N 117.242 117.242 120.269 -3.027 RESID 13 (R): HA 4.011 4.011 4.161 -0.150 RESID 13 (R): CA 60.016 60.016 59.051 0.965 RESID 13 (R): CB 27.737 27.737 30.288 -2.550 RESID 13 (R): H 8.107 8.107 7.851 0.256 RESID 14 (V): N 121.430 121.430 119.227 2.203 RESID 14 (V): HA 3.767 3.767 4.096 -0.329 RESID 14 (V): CA 66.462 66.462 65.137 1.325 RESID 14 (V): CB 31.616 31.616 31.855 -0.239 RESID 14 (V): H 8.435 8.435 7.519 0.916 RESID 15 (Q): N 120.667 120.667 118.664 2.003 RESID 15 (Q): HA 4.088 4.088 4.131 -0.043 RESID 15 (Q): CA 58.628 58.628 58.098 0.530 RESID 15 (Q): CB 27.995 27.995 28.579 -0.584 RESID 15 (Q): H 8.670 8.670 7.702 0.968 RESID 16 (K): N 116.797 116.797 117.903 -1.106 RESID 16 (K): HA 4.374 4.374 4.305 0.069 RESID 16 (K): CA 56.278 56.278 56.225 0.053 RESID 16 (K): CB 32.299 32.299 32.479 -0.180 RESID 16 (K): H 7.700 7.700 7.683 0.017 RESID 17 (G): N 107.001 107.001 107.971 -0.970 RESID 17 (G): CA 45.608 45.608 44.932 0.676 RESID 17 (G): H 7.927 7.927 7.770 0.157 RESID 18 (D): N 121.666 121.666 121.854 -0.188 RESID 18 (D): HA 4.769 4.769 4.713 0.056 RESID 18 (D): CA 52.999 52.999 53.868 -0.869 RESID 18 (D): CB 40.814 40.814 41.287 -0.473 RESID 18 (D): H 8.255 8.255 7.607 0.648 RESID 19 (Q): N 124.874 124.874 125.662 -0.788 RESID 19 (Q): HA 4.150 4.150 4.349 -0.199 RESID 19 (Q): CA 58.922 58.922 58.090 0.832 RESID 19 (Q): CB 28.759 28.759 29.022 -0.263 RESID 19 (Q): H 8.392 8.392 8.669 -0.277 RESID 20 (K): N 119.006 119.006 118.960 0.046 RESID 20 (K): HA 4.118 4.118 4.170 -0.052 RESID 20 (K): CA 58.642 58.642 58.172 0.470 RESID 20 (K): CB 31.678 31.678 32.101 -0.423 RESID 20 (K): H 8.348 8.348 8.092 0.256 RESID 21 (A): N 121.687 121.687 121.687 0.000 RESID 21 (A): HA 4.010 4.010 4.176 -0.166 RESID 21 (A): CA 54.485 54.485 54.710 -0.225 RESID 21 (A): CB 18.634 18.634 18.166 0.468 RESID 21 (A): H 7.500 7.500 8.252 -0.752 RESID 22 (F): N 117.219 117.219 118.767 -1.548 RESID 22 (F): HA 3.994 3.994 4.238 -0.244 RESID 22 (F): CA 61.907 61.907 60.716 1.191 RESID 22 (F): CB 38.571 38.571 39.554 -0.983 RESID 22 (F): H 7.810 7.810 7.778 0.032 RESID 23 (N): N 115.600 115.600 118.978 -3.378 RESID 23 (N): HA 4.163 4.163 4.326 -0.163 RESID 23 (N): CA 56.264 56.264 56.428 -0.164 RESID 23 (N): CB 38.131 38.131 38.449 -0.318 RESID 23 (N): H 7.711 7.711 7.709 0.002 RESID 24 (L): N 117.605 117.605 119.376 -1.771 RESID 24 (L): HA 3.999 3.999 4.131 -0.132 RESID 24 (L): CA 57.811 57.811 57.111 0.700 RESID 24 (L): CB 41.367 41.367 40.961 0.406 RESID 24 (L): H 7.344 7.344 7.590 -0.246 RESID 25 (L): N 120.426 120.426 120.548 -0.122 RESID 25 (L): HA 3.938 3.938 4.076 -0.138 RESID 25 (L): CA 57.863 57.863 57.440 0.423 RESID 25 (L): CB 41.479 41.479 41.603 -0.124 RESID 25 (L): H 7.036 7.036 7.224 -0.188 RESID 26 (V): N 119.676 119.676 119.254 0.422 RESID 26 (V): HA 2.857 2.857 2.824 0.033 RESID 26 (V): CA 65.821 65.821 66.176 -0.355 RESID 26 (V): CB 30.816 30.816 30.615 0.201 RESID 26 (V): H 7.369 7.369 7.562 -0.193 RESID 27 (V): N 117.098 117.098 118.074 -0.976 RESID 27 (V): HA 3.542 3.542 3.540 0.002 RESID 27 (V): CA 65.837 65.837 65.749 0.088 RESID 27 (V): CB 31.728 31.728 31.219 0.509 RESID 27 (V): H 7.816 7.816 7.660 0.156 RESID 28 (R): N 118.592 118.592 119.133 -0.541 RESID 28 (R): HA 3.838 3.838 3.963 -0.125 RESID 28 (R): CA 59.356 59.356 58.513 0.843 RESID 28 (R): CB 31.069 31.069 30.298 0.771 RESID 28 (R): H 7.491 7.491 7.376 0.115 RESID 29 (Y): N 112.635 112.635 116.346 -3.711 RESID 29 (Y): HA 4.945 4.945 4.938 0.007 RESID 29 (Y): CA 60.438 60.438 57.969 2.469 RESID 29 (Y): CB 40.619 40.619 39.433 1.186 RESID 29 (Y): H 7.675 7.675 7.462 0.213 RESID 30 (Q): N 123.043 123.043 121.384 1.659 RESID 30 (Q): HA 4.119 4.119 4.301 -0.182 RESID 30 (Q): CA 61.409 61.409 59.709 1.700 RESID 30 (Q): CB 26.933 26.933 27.803 -0.870 RESID 30 (Q): H 9.056 9.056 8.185 0.871 RESID 31 (H): N 118.704 118.704 117.727 0.977 RESID 31 (H): HA 4.435 4.435 4.595 -0.160 RESID 31 (H): CA 59.580 59.580 58.065 1.515 RESID 31 (H): CB 29.396 29.396 29.868 -0.472 RESID 31 (H): H 8.616 8.616 8.374 0.242 RESID 32 (K): N 122.594 122.594 120.812 1.782 RESID 32 (K): HA 4.029 4.029 4.297 -0.268 RESID 32 (K): CA 59.869 59.869 58.938 0.931 RESID 32 (K): CB 32.580 32.580 32.627 -0.047 RESID 32 (K): H 7.848 7.848 7.664 0.184 RESID 33 (V): N 119.621 119.621 119.467 0.154 RESID 33 (V): HA 3.480 3.480 3.945 -0.465 RESID 33 (V): CA 66.671 66.671 64.133 2.538 RESID 33 (V): CB 31.142 31.142 32.161 -1.019 RESID 33 (V): H 8.653 8.653 8.633 0.020 RESID 34 (A): N 122.622 122.622 122.098 0.524 RESID 34 (A): HA 3.736 3.736 4.067 -0.331 RESID 34 (A): CA 55.762 55.762 55.288 0.474 RESID 34 (A): CB 17.681 17.681 18.158 -0.477 RESID 34 (A): H 8.498 8.498 7.785 0.713 RESID 35 (S): N 113.674 113.674 114.261 -0.587 RESID 35 (S): HA 4.040 4.040 4.289 -0.249 RESID 35 (S): CA 61.765 61.765 61.650 0.115 RESID 35 (S): CB 62.766 62.766 63.116 -0.350 RESID 35 (S): H 7.897 7.897 7.809 0.088 RESID 36 (L): N 123.203 123.203 122.357 0.846 RESID 36 (L): HA 3.992 3.992 4.259 -0.267 RESID 36 (L): CA 57.863 57.863 57.415 0.448 RESID 36 (L): CB 42.718 42.718 41.939 0.779 RESID 36 (L): H 7.494 7.494 7.302 0.192 RESID 37 (V): N 114.122 114.122 115.653 -1.531 RESID 37 (V): HA 3.627 3.627 4.138 -0.511 RESID 37 (V): CA 65.879 65.879 64.898 0.981 RESID 37 (V): CB 31.214 31.214 30.427 0.787 RESID 37 (V): H 8.530 8.530 8.197 0.333 RESID 38 (S): N 116.259 116.259 117.290 -1.031 RESID 38 (S): HA 4.276 4.276 4.220 0.056 RESID 38 (S): CA 60.898 60.898 61.086 -0.188 RESID 38 (S): CB 63.143 63.143 63.027 0.116 RESID 38 (S): H 8.136 8.136 7.820 0.316 RESID 39 (R): N 119.029 119.029 118.495 0.534 RESID 39 (R): HA 3.995 3.995 3.973 0.022 RESID 39 (R): CA 57.640 57.640 57.558 0.082 RESID 39 (R): CB 29.719 29.719 30.035 -0.316 RESID 39 (R): H 7.310 7.310 7.200 0.110 RESID 40 (Y): N 114.123 114.123 115.358 -1.235 RESID 40 (Y): HA 4.472 4.472 4.685 -0.213 RESID 40 (Y): CA 59.298 59.298 57.843 1.455 RESID 40 (Y): CB 42.809 42.809 40.984 1.825 RESID 40 (Y): H 7.786 7.786 7.730 0.056 RESID 41 (V): N 112.721 112.721 114.391 -1.670 RESID 41 (V): HA 4.853 4.853 4.720 0.133 RESID 41 (V): CA 57.942 57.942 58.305 -0.363 RESID 41 (V): CB 33.171 33.171 33.051 0.120 RESID 41 (V): H 7.388 7.388 7.712 -0.324 RESID 42 (P): HA 4.415 4.415 4.616 -0.201 RESID 42 (P): CA 62.645 62.645 63.267 -0.622 RESID 42 (P): CB 32.603 32.603 32.604 -0.001 RESID 43 (S): N 116.784 116.784 116.450 0.334 RESID 43 (S): HA 4.009 4.009 4.202 -0.193 RESID 43 (S): CA 62.098 62.098 60.149 1.949 RESID 43 (S): CB 62.862 62.862 62.991 -0.129 RESID 43 (S): H 8.602 8.602 8.574 0.028 RESID 44 (G): N 107.756 107.756 107.923 -0.167 RESID 44 (G): CA 46.503 46.503 45.645 0.858 RESID 44 (G): H 8.812 8.812 8.241 0.571 RESID 45 (D): N 117.822 117.822 120.178 -2.356 RESID 45 (D): HA 4.875 4.875 4.848 0.027 RESID 45 (D): CA 54.770 54.770 54.192 0.578 RESID 45 (D): CB 42.593 42.593 42.604 -0.011 RESID 45 (D): H 7.764 7.764 8.079 -0.315 RESID 46 (V): N 119.385 119.385 122.107 -2.722 RESID 46 (V): HA 3.233 3.233 3.740 -0.507 RESID 46 (V): CA 68.546 68.546 69.104 -0.558 RESID 46 (V): CB 29.851 29.851 29.759 0.092 RESID 46 (V): H 7.148 7.148 7.468 -0.320 RESID 47 (P): HA 4.113 4.113 4.259 -0.146 RESID 47 (P): CA 66.527 66.527 65.977 0.550 RESID 47 (P): CB 28.496 28.496 31.255 -2.759 RESID 48 (D): N 116.654 116.654 118.770 -2.116 RESID 48 (D): HA 4.384 4.384 4.482 -0.098 RESID 48 (D): CA 57.268 57.268 56.775 0.493 RESID 48 (D): CB 40.657 40.657 40.610 0.047 RESID 48 (D): H 7.473 7.473 8.025 -0.552 RESID 49 (V): N 121.848 121.848 119.858 1.990 RESID 49 (V): HA 3.364 3.364 3.648 -0.284 RESID 49 (V): CA 66.354 66.354 65.619 0.735 RESID 49 (V): CB 30.961 30.961 31.763 -0.802 RESID 49 (V): H 7.600 7.600 7.646 -0.046 RESID 50 (V): N 119.961 119.961 120.257 -0.296 RESID 50 (V): HA 3.176 3.176 3.547 -0.371 RESID 50 (V): CA 67.270 67.270 66.600 0.670 RESID 50 (V): CB 31.662 31.662 31.604 0.058 RESID 50 (V): H 8.567 8.567 8.409 0.158 RESID 51 (Q): N 116.203 116.203 118.699 -2.496 RESID 51 (Q): HA 4.204 4.204 4.237 -0.033 RESID 51 (Q): CA 59.334 59.334 58.675 0.659 RESID 51 (Q): CB 28.717 28.717 28.457 0.260 RESID 51 (Q): H 7.802 7.802 7.717 0.085 RESID 52 (E): N 119.616 119.616 119.839 -0.223 RESID 52 (E): HA 4.085 4.085 4.173 -0.088 RESID 52 (E): CA 59.267 59.267 58.459 0.808 RESID 52 (E): CB 29.178 29.178 29.491 -0.313 RESID 52 (E): H 7.880 7.880 7.699 0.181 RESID 53 (A): N 120.964 120.964 121.739 -0.775 RESID 53 (A): HA 3.713 3.713 4.103 -0.390 RESID 53 (A): CA 55.176 55.176 54.334 0.842 RESID 53 (A): CB 16.573 16.573 18.286 -1.713 RESID 53 (A): H 8.381 8.381 7.414 0.967 RESID 54 (F): N 113.370 113.370 118.095 -4.725 RESID 54 (F): HA 4.329 4.329 4.582 -0.253 RESID 54 (F): CA 63.496 63.496 61.121 2.375 RESID 54 (F): CB 39.097 39.097 39.310 -0.213 RESID 54 (F): H 7.942 7.942 7.820 0.122 RESID 55 (I): N 121.983 121.983 119.796 2.187 RESID 55 (I): HA 3.946 3.946 3.898 0.048 RESID 55 (I): CA 64.969 64.969 63.565 1.404 RESID 55 (I): CB 37.589 37.589 37.731 -0.142 RESID 55 (I): H 8.373 8.373 8.158 0.215 RESID 56 (K): N 120.661 120.661 120.579 0.082 RESID 56 (K): HA 3.860 3.860 4.103 -0.243 RESID 56 (K): CA 59.835 59.835 59.335 0.500 RESID 56 (K): CB 31.904 31.904 32.461 -0.557 RESID 56 (K): H 8.318 8.318 7.735 0.583 RESID 57 (A): N 119.884 119.884 121.742 -1.858 RESID 57 (A): HA 3.784 3.784 4.202 -0.418 RESID 57 (A): CA 54.552 54.552 54.904 -0.352 RESID 57 (A): CB 18.251 18.251 18.343 -0.092 RESID 57 (A): H 7.937 7.937 7.647 0.290 RESID 58 (Y): N 116.541 116.541 119.626 -3.085 RESID 58 (Y): HA 3.549 3.549 3.673 -0.124 RESID 58 (Y): CA 61.528 61.528 61.165 0.363 RESID 58 (Y): CB 37.885 37.885 38.442 -0.557 RESID 58 (Y): H 8.404 8.404 8.143 0.261 RESID 59 (R): N 116.321 116.321 116.212 0.109 RESID 59 (R): HA 3.791 3.791 4.200 -0.409 RESID 59 (R): CA 58.500 58.500 56.960 1.540 RESID 59 (R): CB 30.268 30.268 30.423 -0.155 RESID 59 (R): H 8.404 8.404 7.662 0.742 RESID 60 (A): N 118.867 118.867 121.953 -3.086 RESID 60 (A): HA 4.879 4.879 4.622 0.257 RESID 60 (A): CA 51.372 51.372 52.291 -0.919 RESID 60 (A): CB 20.539 20.539 19.613 0.926 RESID 60 (A): H 7.630 7.630 7.957 -0.327 RESID 61 (L): N 124.902 124.902 120.737 4.165 RESID 61 (L): HA 4.094 4.094 4.090 0.004 RESID 61 (L): CA 58.442 58.442 57.254 1.188 RESID 61 (L): CB 42.290 42.290 42.119 0.171 RESID 61 (L): H 7.598 7.598 8.163 -0.565 RESID 62 (D): N 117.094 117.094 118.834 -1.740 RESID 62 (D): HA 4.345 4.345 4.475 -0.130 RESID 62 (D): CA 56.690 56.690 56.038 0.652 RESID 62 (D): CB 39.812 39.812 40.600 -0.788 RESID 62 (D): H 8.686 8.686 8.609 0.077 RESID 63 (S): N 112.854 112.854 113.642 -0.788 RESID 63 (S): HA 4.554 4.554 4.535 0.019 RESID 63 (S): CA 58.052 58.052 57.036 1.016 RESID 63 (S): CB 64.719 64.719 64.066 0.653 RESID 63 (S): H 7.969 7.969 7.379 0.590 RESID 64 (F): N 125.623 125.623 123.233 2.390 RESID 64 (F): HA 4.238 4.238 4.043 0.195 RESID 64 (F): CA 56.826 56.826 58.667 -1.841 RESID 64 (F): CB 38.210 38.210 39.384 -1.174 RESID 64 (F): H 7.383 7.383 7.390 -0.007 RESID 65 (R): N 133.273 133.273 123.704 9.569 RESID 65 (R): HA 3.861 3.861 4.137 -0.276 RESID 65 (R): CA 57.826 57.826 55.758 2.068 RESID 65 (R): CB 31.054 31.054 30.515 0.539 RESID 65 (R): H 10.968 10.968 7.964 3.004 RESID 66 (G): N 103.283 103.283 106.996 -3.713 RESID 66 (G): CA 46.309 46.309 44.725 1.584 RESID 66 (G): H 5.673 5.673 6.265 -0.592 RESID 67 (D): N 120.001 120.001 119.466 0.535 RESID 67 (D): HA 4.551 4.551 4.545 0.006 RESID 67 (D): CA 55.488 55.488 55.072 0.416 RESID 67 (D): CB 40.655 40.655 41.026 -0.371 RESID 67 (D): H 7.960 7.960 8.159 -0.199 RESID 68 (S): N 110.787 110.787 111.837 -1.050 RESID 68 (S): HA 4.633 4.633 4.658 -0.025 RESID 68 (S): CA 56.762 56.762 57.135 -0.373 RESID 68 (S): CB 67.439 67.439 64.613 2.826 RESID 68 (S): H 7.692 7.692 7.367 0.325 RESID 69 (A): N 122.464 122.464 123.713 -1.249 RESID 69 (A): HA 4.692 4.692 4.429 0.263 RESID 69 (A): CA 52.674 52.674 52.622 0.052 RESID 69 (A): CB 18.751 18.751 19.645 -0.894 RESID 69 (A): H 9.726 9.726 8.709 1.017 RESID 70 (F): N 127.188 127.188 122.578 4.610 RESID 70 (F): HA 4.085 4.085 4.180 -0.095 RESID 70 (F): CA 62.108 62.108 61.370 0.738 RESID 70 (F): CB 39.054 39.054 39.714 -0.660 RESID 70 (F): H 9.774 9.774 8.810 0.964 RESID 71 (Y): N 117.533 117.533 118.127 -0.594 RESID 71 (Y): HA 3.449 3.449 3.878 -0.429 RESID 71 (Y): CA 61.684 61.684 60.861 0.823 RESID 71 (Y): CB 37.072 37.072 37.730 -0.658 RESID 71 (Y): H 9.720 9.720 8.802 0.918 RESID 72 (T): N 114.574 114.574 116.878 -2.304 RESID 72 (T): HA 5.436 5.436 3.907 1.529 RESID 72 (T): CA 63.426 63.426 67.435 -4.009 RESID 72 (T): CB 68.762 68.762 68.349 0.413 RESID 72 (T): H 6.675 6.675 7.780 -1.105 RESID 73 (W): N 123.561 123.561 122.387 1.174 RESID 73 (W): HA 3.956 3.956 4.546 -0.590 RESID 73 (W): CA 62.112 62.112 60.028 2.084 RESID 73 (W): CB 28.971 28.971 29.598 -0.627 RESID 73 (W): H 6.924 6.924 7.425 -0.500 RESID 74 (L): N 118.760 118.760 121.490 -2.730 RESID 74 (L): HA 2.960 2.960 3.326 -0.366 RESID 74 (L): CA 57.105 57.105 56.971 0.134 RESID 74 (L): CB 41.503 41.503 41.404 0.099 RESID 74 (L): H 7.903 7.903 7.692 0.211 RESID 75 (Y): N 119.616 119.616 118.587 1.029 RESID 75 (Y): HA 2.928 2.928 3.741 -0.813 RESID 75 (Y): CA 60.187 60.187 61.361 -1.174 RESID 75 (Y): CB 37.987 37.987 37.975 0.012 RESID 75 (Y): H 8.717 8.717 8.169 0.548 RESID 76 (R): N 116.789 116.789 118.684 -1.895 RESID 76 (R): HA 3.634 3.634 4.060 -0.426 RESID 76 (R): CA 56.003 56.003 58.014 -2.011 RESID 76 (R): CB 27.476 27.476 29.150 -1.674 RESID 76 (R): H 6.809 6.809 7.375 -0.566 RESID 77 (I): N 117.721 117.721 119.165 -1.444 RESID 77 (I): HA 2.853 2.853 3.581 -0.728 RESID 77 (I): CA 65.599 65.599 64.423 1.176 RESID 77 (I): CB 36.937 36.937 37.467 -0.530 RESID 77 (I): H 7.316 7.316 7.129 0.187 RESID 78 (A): N 125.528 125.528 122.704 2.824 RESID 78 (A): HA 3.369 3.369 3.873 -0.504 RESID 78 (A): CA 55.876 55.876 54.765 1.111 RESID 78 (A): CB 17.833 17.833 18.246 -0.413 RESID 78 (A): H 8.788 8.788 7.861 0.927 RESID 79 (V): N 117.392 117.392 117.870 -0.478 RESID 79 (V): HA 2.819 2.819 3.477 -0.658 RESID 79 (V): CA 67.174 67.174 64.995 2.179 RESID 79 (V): CB 31.642 31.642 32.076 -0.434 RESID 79 (V): H 8.046 8.046 7.610 0.436 RESID 80 (N): N 117.152 117.152 117.170 -0.018 RESID 80 (N): HA 4.368 4.368 4.587 -0.219 RESID 80 (N): CA 55.630 55.630 55.358 0.272 RESID 80 (N): CB 36.752 36.752 38.178 -1.427 RESID 80 (N): H 8.146 8.146 7.699 0.447 RESID 81 (T): N 119.140 119.140 117.792 1.348 RESID 81 (T): HA 3.795 3.795 4.199 -0.404 RESID 81 (T): CA 67.441 67.441 65.951 1.490 RESID 81 (T): CB 68.102 68.102 68.742 -0.640 RESID 81 (T): H 8.320 8.320 7.902 0.418 RESID 82 (A): N 124.957 124.957 123.407 1.550 RESID 82 (A): HA 3.789 3.789 4.051 -0.262 RESID 82 (A): CA 55.415 55.415 54.870 0.545 RESID 82 (A): CB 18.020 18.020 18.320 -0.300 RESID 82 (A): H 8.037 8.037 7.810 0.227 RESID 83 (K): N 116.190 116.190 117.030 -0.840 RESID 83 (K): HA 3.815 3.815 4.032 -0.217 RESID 83 (K): CA 60.160 60.160 58.785 1.375 RESID 83 (K): CB 32.312 32.312 32.459 -0.147 RESID 83 (K): H 8.314 8.314 7.677 0.637 RESID 84 (N): N 117.083 117.083 117.770 -0.687 RESID 84 (N): HA 4.486 4.486 4.486 0.000 RESID 84 (N): CA 55.213 55.213 54.928 0.285 RESID 84 (N): CB 38.461 38.461 38.427 0.034 RESID 84 (N): H 8.004 8.004 7.653 0.351 RESID 85 (Y): N 122.935 122.935 120.964 1.971 RESID 85 (Y): HA 4.147 4.147 4.273 -0.126 RESID 85 (Y): CA 61.408 61.408 61.231 0.177 RESID 85 (Y): CB 38.428 38.428 38.660 -0.232 RESID 85 (Y): H 7.935 7.935 7.583 0.352 RESID 86 (L): N 119.119 119.119 117.711 1.408 RESID 86 (L): HA 3.998 3.998 3.899 0.099 RESID 86 (L): CA 57.647 57.647 57.290 0.357 RESID 86 (L): CB 41.906 41.906 41.938 -0.032 RESID 86 (L): H 7.810 7.810 7.609 0.201 RESID 87 (V): N 118.991 118.991 114.420 4.571 RESID 87 (V): HA 3.806 3.806 3.994 -0.188 RESID 87 (V): CA 64.989 64.989 64.134 0.855 RESID 87 (V): CB 32.126 32.126 30.728 1.398 RESID 87 (V): H 7.701 7.701 7.389 0.312 RESID 88 (A): N 123.643 123.643 122.093 1.550 RESID 88 (A): HA 4.088 4.088 4.148 -0.060 RESID 88 (A): CA 54.188 54.188 54.349 -0.161 RESID 88 (A): CB 18.460 18.460 18.719 -0.259 RESID 88 (A): H 7.978 7.978 7.429 0.549 RESID 89 (Q): N 116.659 116.659 115.627 1.032 RESID 89 (Q): HA 4.024 4.024 4.338 -0.314 RESID 89 (Q): CA 56.818 56.818 55.862 0.956 RESID 89 (Q): CB 28.776 28.776 30.075 -1.299 RESID 89 (Q): H 7.974 7.974 7.733 0.241 RESID 90 (G): N 107.464 107.464 108.381 -0.917 RESID 90 (G): CA 45.782 45.782 45.515 0.267 RESID 90 (G): H 7.967 7.967 7.828 0.139 RESID 91 (R): N 119.736 119.736 117.434 2.302 RESID 91 (R): HA 4.299 4.299 4.596 -0.297 RESID 91 (R): CA 56.216 56.216 54.281 1.935 RESID 91 (R): CB 30.805 30.805 33.005 -2.200 RESID 91 (R): H 7.824 7.824 7.392 0.432 RESID 92 (R): N 120.592 120.592 119.620 0.972 RESID 92 (R): HA 4.270 4.270 3.993 0.277 RESID 92 (R): CA 56.451 56.451 58.068 -1.617 RESID 92 (R): CB 30.658 30.658 29.804 0.854 RESID 92 (R): H 8.038 8.038 8.923 -0.885 RESID 93 (L): N 122.274 122.274 116.708 5.566 RESID 93 (L): HA 4.258 4.258 4.388 -0.130 RESID 93 (L): CA 55.463 55.463 56.193 -0.730 RESID 93 (L): CB 42.203 42.203 42.909 -0.706 RESID 93 (L): H 8.147 8.147 7.767 0.380 RESID 94 (E): N 120.794 120.794 119.134 1.660 RESID 94 (E): HA 4.249 4.249 4.518 -0.269 RESID 94 (E): CA 56.557 56.557 56.010 0.547 RESID 94 (E): CB 30.103 30.103 32.502 -2.400 RESID 94 (E): H 8.241 8.241 7.627 0.614 RESID 95 (L): N 122.290 122.290 123.465 -1.175 RESID 95 (L): HA 4.312 4.312 4.691 -0.379 RESID 95 (L): CA 55.080 55.080 54.972 0.108 RESID 95 (L): CB 42.130 42.130 43.229 -1.099 RESID 95 (L): H 8.068 8.068 8.537 -0.469 N HA C CA CB H RESID 5 (L): 1.915 0.027 ----- -0.299 1.717 0.134 RESID 6 (T): 2.252 0.042 ----- 0.611 -0.220 0.379 RESID 7 (D): 3.126 -0.070 ----- 0.853 -0.448 -0.036 RESID 8 (Q): -3.465 -0.148 ----- 1.179 -0.612 0.907 RESID 9 (V): 4.663 -0.239 ----- 1.309 -0.146 -0.008 RESID 10 (L): -1.789 -0.267 ----- 0.607 -0.560 0.344 RESID 11 (V): 0.754 -0.297 ----- 1.309 0.630 0.982 RESID 12 (E): 0.115 -0.000 ----- 0.700 -0.631 0.255 RESID 13 (R): -3.027 -0.150 ----- 0.965 -2.550 0.256 RESID 14 (V): 2.203 -0.329 ----- 1.325 -0.239 0.916 RESID 15 (Q): 2.003 -0.043 ----- 0.530 -0.584 0.968 RESID 16 (K): -1.106 0.069 ----- 0.053 -0.180 0.017 RESID 17 (G): -0.970 ----- ----- 0.676 ----- 0.157 RESID 18 (D): -0.188 0.056 ----- -0.869 -0.473 0.648 RESID 19 (Q): -0.788 -0.199 ----- 0.832 -0.263 -0.277 RESID 20 (K): 0.046 -0.052 ----- 0.470 -0.423 0.256 RESID 21 (A): 0.000 -0.166 ----- -0.225 0.468 -0.752 RESID 22 (F): -1.548 -0.244 ----- 1.191 -0.983 0.032 RESID 23 (N): -3.378 -0.163 ----- -0.164 -0.318 0.002 RESID 24 (L): -1.771 -0.132 ----- 0.700 0.406 -0.246 RESID 25 (L): -0.122 -0.138 ----- 0.423 -0.124 -0.188 RESID 26 (V): 0.422 0.033 ----- -0.355 0.201 -0.193 RESID 27 (V): -0.976 0.002 ----- 0.088 0.509 0.156 RESID 28 (R): -0.541 -0.125 ----- 0.843 0.771 0.115 RESID 29 (Y): -3.711 0.007 ----- 2.469 1.186 0.213 RESID 30 (Q): 1.659 -0.182 ----- 1.700 -0.870 0.871 RESID 31 (H): 0.977 -0.160 ----- 1.515 -0.472 0.242 RESID 32 (K): 1.782 -0.268 ----- 0.931 -0.047 0.184 RESID 33 (V): 0.154 -0.465 ----- 2.538 -1.019 0.020 RESID 34 (A): 0.524 -0.331 ----- 0.474 -0.477 0.713 RESID 35 (S): -0.587 -0.249 ----- 0.115 -0.350 0.088 RESID 36 (L): 0.846 -0.267 ----- 0.448 0.779 0.192 RESID 37 (V): -1.531 -0.511 ----- 0.981 0.787 0.333 RESID 38 (S): -1.031 0.056 ----- -0.188 0.116 0.316 RESID 39 (R): 0.534 0.022 ----- 0.082 -0.316 0.110 RESID 40 (Y): -1.235 -0.213 ----- 1.455 1.825 0.056 RESID 41 (V): -1.670 0.133 ----- -0.363 0.120 -0.324 RESID 42 (P): ----- -0.201 ----- -0.622 -0.001 ----- RESID 43 (S): 0.334 -0.193 ----- 1.949 -0.129 0.028 RESID 44 (G): -0.167 ----- ----- 0.858 ----- 0.571 RESID 45 (D): -2.356 0.027 ----- 0.578 -0.011 -0.315 RESID 46 (V): -2.722 -0.507 ----- -0.558 0.092 -0.320 RESID 47 (P): ----- -0.146 ----- 0.550 -2.759 ----- RESID 48 (D): -2.116 -0.098 ----- 0.493 0.047 -0.552 RESID 49 (V): 1.990 -0.284 ----- 0.735 -0.802 -0.046 RESID 50 (V): -0.296 -0.371 ----- 0.670 0.058 0.158 RESID 51 (Q): -2.496 -0.033 ----- 0.659 0.260 0.085 RESID 52 (E): -0.223 -0.088 ----- 0.808 -0.313 0.181 RESID 53 (A): -0.775 -0.390 ----- 0.842 -1.713 0.967 RESID 54 (F): -4.725 -0.253 ----- 2.375 -0.213 0.122 RESID 55 (I): 2.187 0.048 ----- 1.404 -0.142 0.215 RESID 56 (K): 0.082 -0.243 ----- 0.500 -0.557 0.583 RESID 57 (A): -1.858 -0.418 ----- -0.352 -0.092 0.290 RESID 58 (Y): -3.085 -0.124 ----- 0.363 -0.557 0.261 RESID 59 (R): 0.109 -0.409 ----- 1.540 -0.155 0.742 RESID 60 (A): -3.086 0.257 ----- -0.919 0.926 -0.327 RESID 61 (L): 4.165 0.004 ----- 1.188 0.171 -0.565 RESID 62 (D): -1.740 -0.130 ----- 0.652 -0.788 0.077 RESID 63 (S): -0.788 0.019 ----- 1.016 0.653 0.590 RESID 64 (F): 2.390 0.195 ----- -1.841 -1.174 -0.007 RESID 65 (R): 9.569 -0.276 ----- 2.068 0.539 3.004 RESID 66 (G): -3.713 ----- ----- 1.584 ----- -0.592 RESID 67 (D): 0.535 0.006 ----- 0.416 -0.371 -0.199 RESID 68 (S): -1.050 -0.025 ----- -0.373 2.826 0.325 RESID 69 (A): -1.249 0.263 ----- 0.052 -0.894 1.017 RESID 70 (F): 4.610 -0.095 ----- 0.738 -0.660 0.964 RESID 71 (Y): -0.594 -0.429 ----- 0.823 -0.658 0.918 RESID 72 (T): -2.304 1.529 ----- -4.009 0.413 -1.105 RESID 73 (W): 1.174 -0.590 ----- 2.084 -0.627 -0.500 RESID 74 (L): -2.730 -0.366 ----- 0.134 0.099 0.211 RESID 75 (Y): 1.029 -0.813 ----- -1.174 0.012 0.548 RESID 76 (R): -1.895 -0.426 ----- -2.011 -1.674 -0.566 RESID 77 (I): -1.444 -0.728 ----- 1.176 -0.530 0.187 RESID 78 (A): 2.824 -0.504 ----- 1.111 -0.413 0.927 RESID 79 (V): -0.478 -0.658 ----- 2.179 -0.434 0.436 RESID 80 (N): -0.018 -0.219 ----- 0.272 -1.427 0.447 RESID 81 (T): 1.348 -0.404 ----- 1.490 -0.640 0.418 RESID 82 (A): 1.550 -0.262 ----- 0.545 -0.300 0.227 RESID 83 (K): -0.840 -0.217 ----- 1.375 -0.147 0.637 RESID 84 (N): -0.687 0.000 ----- 0.285 0.034 0.351 RESID 85 (Y): 1.971 -0.126 ----- 0.177 -0.232 0.352 RESID 86 (L): 1.408 0.099 ----- 0.357 -0.032 0.201 RESID 87 (V): 4.571 -0.188 ----- 0.855 1.398 0.312 RESID 88 (A): 1.550 -0.060 ----- -0.161 -0.259 0.549 RESID 89 (Q): 1.032 -0.314 ----- 0.956 -1.299 0.241 RESID 90 (G): -0.917 ----- ----- 0.267 ----- 0.139 RESID 91 (R): 2.302 -0.297 ----- 1.935 -2.200 0.432 RESID 92 (R): 0.972 0.277 ----- -1.617 0.854 -0.885 RESID 93 (L): 5.566 -0.130 ----- -0.730 -0.706 0.380 RESID 94 (E): 1.660 -0.269 ----- 0.547 -2.400 0.614 RESID 95 (L): -1.175 -0.379 ----- 0.108 -1.099 -0.469 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 90 Average Difference: -0.103 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: 0.128 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 92 Average Difference: -0.532 +/- 1.011 ppm DATA CS_STAT_INFO CB RMS: 0.907 ppm Count: 88 Average Difference: 0.228 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 90 Average Difference: -0.234 +/- 0.538 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.054 2.794 RESID 4 (Q): HA 4.307 4.307 4.588 -0.281 RESID 4 (Q): CA 55.724 55.724 54.965 0.759 RESID 4 (Q): CB 29.297 29.297 30.510 -1.213 RESID 4 (Q): H 8.500 8.500 8.654 -0.154 RESID 5 (L): N 124.347 124.347 124.613 -0.266 RESID 5 (L): HA 4.548 4.548 4.462 0.086 RESID 5 (L): CA 53.785 53.785 54.141 -0.356 RESID 5 (L): CB 41.886 41.886 39.591 2.295 RESID 5 (L): H 8.565 8.565 8.801 -0.236 RESID 6 (T): N 114.442 114.442 112.028 2.414 RESID 6 (T): HA 4.353 4.353 4.268 0.085 RESID 6 (T): CA 61.195 61.195 61.785 -0.591 RESID 6 (T): CB 70.541 70.541 70.357 0.184 RESID 6 (T): H 7.950 7.950 7.584 0.366 RESID 7 (D): N 120.959 120.959 118.520 2.439 RESID 7 (D): HA 4.197 4.197 4.301 -0.104 RESID 7 (D): CA 57.820 57.820 57.182 0.638 RESID 7 (D): CB 39.621 39.621 40.264 -0.643 RESID 7 (D): H 9.008 9.008 9.076 -0.068 RESID 8 (Q): N 116.649 116.649 120.039 -3.390 RESID 8 (Q): HA 4.012 4.012 4.236 -0.224 RESID 8 (Q): CA 59.746 59.746 58.388 1.358 RESID 8 (Q): CB 28.188 28.188 28.568 -0.380 RESID 8 (Q): H 8.561 8.561 7.632 0.929 RESID 9 (V): N 120.579 120.579 119.162 1.417 RESID 9 (V): HA 3.760 3.760 4.198 -0.438 RESID 9 (V): CA 66.108 66.108 64.029 2.079 RESID 9 (V): CB 31.558 31.558 31.439 0.119 RESID 9 (V): H 7.450 7.450 7.663 -0.213 RESID 10 (L): N 119.806 119.806 121.442 -1.636 RESID 10 (L): HA 3.917 3.917 4.225 -0.308 RESID 10 (L): CA 58.415 58.415 57.548 0.867 RESID 10 (L): CB 41.299 41.299 41.805 -0.506 RESID 10 (L): H 7.865 7.865 7.490 0.375 RESID 11 (V): N 119.041 119.041 118.701 0.340 RESID 11 (V): HA 3.280 3.280 3.512 -0.232 RESID 11 (V): CA 67.631 67.631 66.749 0.882 RESID 11 (V): CB 31.723 31.723 31.592 0.131 RESID 11 (V): H 8.734 8.734 7.804 0.930 RESID 12 (E): N 119.018 119.018 118.560 0.458 RESID 12 (E): HA 4.110 4.110 4.058 0.052 RESID 12 (E): CA 59.514 59.514 58.717 0.797 RESID 12 (E): CB 28.603 28.603 28.942 -0.339 RESID 12 (E): H 7.802 7.802 7.685 0.117 RESID 13 (R): N 117.242 117.242 119.998 -2.756 RESID 13 (R): HA 4.011 4.011 4.162 -0.151 RESID 13 (R): CA 60.016 60.016 58.895 1.121 RESID 13 (R): CB 27.737 27.737 30.278 -2.541 RESID 13 (R): H 8.107 8.107 7.491 0.616 RESID 14 (V): N 121.430 121.430 119.168 2.262 RESID 14 (V): HA 3.767 3.767 4.120 -0.353 RESID 14 (V): CA 66.462 66.462 65.513 0.949 RESID 14 (V): CB 31.616 31.616 31.923 -0.307 RESID 14 (V): H 8.435 8.435 7.499 0.936 RESID 15 (Q): N 120.667 120.667 119.281 1.386 RESID 15 (Q): HA 4.088 4.088 4.088 0.000 RESID 15 (Q): CA 58.628 58.628 58.240 0.388 RESID 15 (Q): CB 27.995 27.995 28.376 -0.381 RESID 15 (Q): H 8.670 8.670 7.737 0.933 RESID 16 (K): N 116.797 116.797 117.206 -0.409 RESID 16 (K): HA 4.374 4.374 4.294 0.080 RESID 16 (K): CA 56.278 56.278 56.020 0.258 RESID 16 (K): CB 32.299 32.299 32.522 -0.223 RESID 16 (K): H 7.700 7.700 7.553 0.147 RESID 17 (G): N 107.001 107.001 108.060 -1.059 RESID 17 (G): CA 45.608 45.608 45.151 0.457 RESID 17 (G): H 7.927 7.927 7.811 0.116 RESID 18 (D): N 121.666 121.666 121.367 0.299 RESID 18 (D): HA 4.769 4.769 4.707 0.062 RESID 18 (D): CA 52.999 52.999 53.681 -0.682 RESID 18 (D): CB 40.814 40.814 41.451 -0.637 RESID 18 (D): H 8.255 8.255 7.637 0.618 RESID 19 (Q): N 124.874 124.874 124.566 0.308 RESID 19 (Q): HA 4.150 4.150 4.297 -0.147 RESID 19 (Q): CA 58.922 58.922 58.028 0.894 RESID 19 (Q): CB 28.759 28.759 28.998 -0.239 RESID 19 (Q): H 8.392 8.392 8.735 -0.343 RESID 20 (K): N 119.006 119.006 119.159 -0.153 RESID 20 (K): HA 4.118 4.118 4.231 -0.113 RESID 20 (K): CA 58.642 58.642 57.521 1.121 RESID 20 (K): CB 31.678 31.678 31.810 -0.132 RESID 20 (K): H 8.348 8.348 8.855 -0.507 RESID 21 (A): N 121.687 121.687 121.816 -0.129 RESID 21 (A): HA 4.010 4.010 4.211 -0.201 RESID 21 (A): CA 54.485 54.485 54.657 -0.172 RESID 21 (A): CB 18.634 18.634 18.284 0.350 RESID 21 (A): H 7.500 7.500 7.742 -0.242 RESID 22 (F): N 117.219 117.219 118.972 -1.753 RESID 22 (F): HA 3.994 3.994 4.272 -0.278 RESID 22 (F): CA 61.907 61.907 60.568 1.339 RESID 22 (F): CB 38.571 38.571 39.760 -1.189 RESID 22 (F): H 7.810 7.810 7.677 0.133 RESID 23 (N): N 115.600 115.600 118.876 -3.276 RESID 23 (N): HA 4.163 4.163 4.275 -0.112 RESID 23 (N): CA 56.264 56.264 56.551 -0.287 RESID 23 (N): CB 38.131 38.131 38.422 -0.291 RESID 23 (N): H 7.711 7.711 8.291 -0.580 RESID 24 (L): N 117.605 117.605 119.244 -1.639 RESID 24 (L): HA 3.999 3.999 4.125 -0.126 RESID 24 (L): CA 57.811 57.811 57.220 0.591 RESID 24 (L): CB 41.367 41.367 41.632 -0.265 RESID 24 (L): H 7.344 7.344 7.548 -0.204 RESID 25 (L): N 120.426 120.426 120.467 -0.041 RESID 25 (L): HA 3.938 3.938 3.984 -0.046 RESID 25 (L): CA 57.863 57.863 57.302 0.561 RESID 25 (L): CB 41.479 41.479 41.639 -0.160 RESID 25 (L): H 7.036 7.036 7.323 -0.287 RESID 26 (V): N 119.676 119.676 119.434 0.242 RESID 26 (V): HA 2.857 2.857 2.654 0.203 RESID 26 (V): CA 65.821 65.821 66.470 -0.649 RESID 26 (V): CB 30.816 30.816 30.983 -0.167 RESID 26 (V): H 7.369 7.369 7.682 -0.313 RESID 27 (V): N 117.098 117.098 117.934 -0.836 RESID 27 (V): HA 3.542 3.542 3.596 -0.054 RESID 27 (V): CA 65.837 65.837 65.641 0.196 RESID 27 (V): CB 31.728 31.728 31.368 0.360 RESID 27 (V): H 7.816 7.816 7.597 0.219 RESID 28 (R): N 118.592 118.592 119.383 -0.791 RESID 28 (R): HA 3.838 3.838 3.970 -0.132 RESID 28 (R): CA 59.356 59.356 58.509 0.847 RESID 28 (R): CB 31.069 31.069 30.109 0.960 RESID 28 (R): H 7.491 7.491 7.373 0.118 RESID 29 (Y): N 112.635 112.635 116.077 -3.442 RESID 29 (Y): HA 4.945 4.945 4.919 0.026 RESID 29 (Y): CA 60.438 60.438 57.758 2.680 RESID 29 (Y): CB 40.619 40.619 40.146 0.473 RESID 29 (Y): H 7.675 7.675 7.452 0.223 RESID 30 (Q): N 123.043 123.043 121.509 1.534 RESID 30 (Q): HA 4.119 4.119 4.307 -0.188 RESID 30 (Q): CA 61.409 61.409 59.722 1.687 RESID 30 (Q): CB 26.933 26.933 28.059 -1.126 RESID 30 (Q): H 9.056 9.056 8.248 0.808 RESID 31 (H): N 118.704 118.704 118.561 0.143 RESID 31 (H): HA 4.435 4.435 4.389 0.046 RESID 31 (H): CA 59.580 59.580 59.719 -0.139 RESID 31 (H): CB 29.396 29.396 29.883 -0.487 RESID 31 (H): H 8.616 8.616 8.612 0.004 RESID 32 (K): N 122.594 122.594 119.867 2.727 RESID 32 (K): HA 4.029 4.029 4.126 -0.097 RESID 32 (K): CA 59.869 59.869 59.684 0.185 RESID 32 (K): CB 32.580 32.580 32.324 0.256 RESID 32 (K): H 7.848 7.848 7.572 0.276 RESID 33 (V): N 119.621 119.621 119.606 0.015 RESID 33 (V): HA 3.480 3.480 3.712 -0.232 RESID 33 (V): CA 66.671 66.671 64.598 2.073 RESID 33 (V): CB 31.142 31.142 31.149 -0.007 RESID 33 (V): H 8.653 8.653 8.538 0.115 RESID 34 (A): N 122.622 122.622 121.806 0.816 RESID 34 (A): HA 3.736 3.736 4.057 -0.321 RESID 34 (A): CA 55.762 55.762 55.090 0.672 RESID 34 (A): CB 17.681 17.681 18.163 -0.482 RESID 34 (A): H 8.498 8.498 7.610 0.888 RESID 35 (S): N 113.674 113.674 113.677 -0.003 RESID 35 (S): HA 4.040 4.040 4.192 -0.152 RESID 35 (S): CA 61.765 61.765 61.392 0.373 RESID 35 (S): CB 62.766 62.766 63.060 -0.294 RESID 35 (S): H 7.897 7.897 7.385 0.512 RESID 36 (L): N 123.203 123.203 121.430 1.773 RESID 36 (L): HA 3.992 3.992 4.259 -0.267 RESID 36 (L): CA 57.863 57.863 57.047 0.816 RESID 36 (L): CB 42.718 42.718 42.059 0.659 RESID 36 (L): H 7.494 7.494 7.105 0.389 RESID 37 (V): N 114.122 114.122 115.663 -1.541 RESID 37 (V): HA 3.627 3.627 4.080 -0.453 RESID 37 (V): CA 65.879 65.879 65.084 0.795 RESID 37 (V): CB 31.214 31.214 31.091 0.123 RESID 37 (V): H 8.530 8.530 8.320 0.210 RESID 38 (S): N 116.259 116.259 115.921 0.338 RESID 38 (S): HA 4.276 4.276 4.327 -0.051 RESID 38 (S): CA 60.898 60.898 60.013 0.885 RESID 38 (S): CB 63.143 63.143 63.040 0.103 RESID 38 (S): H 8.136 8.136 7.624 0.512 RESID 39 (R): N 119.029 119.029 118.776 0.253 RESID 39 (R): HA 3.995 3.995 3.960 0.035 RESID 39 (R): CA 57.640 57.640 57.527 0.113 RESID 39 (R): CB 29.719 29.719 30.074 -0.355 RESID 39 (R): H 7.310 7.310 7.223 0.087 RESID 40 (Y): N 114.123 114.123 115.502 -1.379 RESID 40 (Y): HA 4.472 4.472 4.708 -0.236 RESID 40 (Y): CA 59.298 59.298 57.868 1.430 RESID 40 (Y): CB 42.809 42.809 41.084 1.725 RESID 40 (Y): H 7.786 7.786 7.783 0.003 RESID 41 (V): N 112.721 112.721 114.404 -1.683 RESID 41 (V): HA 4.853 4.853 4.760 0.093 RESID 41 (V): CA 57.942 57.942 58.010 -0.068 RESID 41 (V): CB 33.171 33.171 33.438 -0.267 RESID 41 (V): H 7.388 7.388 7.863 -0.475 RESID 42 (P): HA 4.415 4.415 4.711 -0.296 RESID 42 (P): CA 62.645 62.645 62.760 -0.115 RESID 42 (P): CB 32.603 32.603 32.624 -0.021 RESID 43 (S): N 116.784 116.784 116.577 0.207 RESID 43 (S): HA 4.009 4.009 4.156 -0.147 RESID 43 (S): CA 62.098 62.098 60.356 1.742 RESID 43 (S): CB 62.862 62.862 62.606 0.256 RESID 43 (S): H 8.602 8.602 8.560 0.042 RESID 44 (G): N 107.756 107.756 109.065 -1.309 RESID 44 (G): CA 46.503 46.503 45.693 0.810 RESID 44 (G): H 8.812 8.812 8.216 0.596 RESID 45 (D): N 117.822 117.822 119.846 -2.024 RESID 45 (D): HA 4.875 4.875 4.857 0.018 RESID 45 (D): CA 54.770 54.770 54.127 0.643 RESID 45 (D): CB 42.593 42.593 42.310 0.283 RESID 45 (D): H 7.764 7.764 8.021 -0.257 RESID 46 (V): N 119.385 119.385 121.950 -2.565 RESID 46 (V): HA 3.233 3.233 3.781 -0.548 RESID 46 (V): CA 68.546 68.546 68.167 0.379 RESID 46 (V): CB 29.851 29.851 29.019 0.832 RESID 46 (V): H 7.148 7.148 7.525 -0.377 RESID 47 (P): HA 4.113 4.113 4.282 -0.169 RESID 47 (P): CA 66.527 66.527 65.781 0.746 RESID 47 (P): CB 28.496 28.496 31.189 -2.693 RESID 48 (D): N 116.654 116.654 118.869 -2.215 RESID 48 (D): HA 4.384 4.384 4.519 -0.135 RESID 48 (D): CA 57.268 57.268 56.468 0.800 RESID 48 (D): CB 40.657 40.657 41.073 -0.416 RESID 48 (D): H 7.473 7.473 7.448 0.025 RESID 49 (V): N 121.848 121.848 119.848 2.000 RESID 49 (V): HA 3.364 3.364 3.539 -0.175 RESID 49 (V): CA 66.354 66.354 65.621 0.733 RESID 49 (V): CB 30.961 30.961 31.879 -0.918 RESID 49 (V): H 7.600 7.600 7.748 -0.148 RESID 50 (V): N 119.961 119.961 120.308 -0.347 RESID 50 (V): HA 3.176 3.176 3.553 -0.377 RESID 50 (V): CA 67.270 67.270 66.572 0.698 RESID 50 (V): CB 31.662 31.662 31.121 0.541 RESID 50 (V): H 8.567 8.567 8.500 0.067 RESID 51 (Q): N 116.203 116.203 118.990 -2.787 RESID 51 (Q): HA 4.204 4.204 4.229 -0.025 RESID 51 (Q): CA 59.334 59.334 58.605 0.729 RESID 51 (Q): CB 28.717 28.717 28.387 0.330 RESID 51 (Q): H 7.802 7.802 7.706 0.096 RESID 52 (E): N 119.616 119.616 120.200 -0.584 RESID 52 (E): HA 4.085 4.085 4.224 -0.139 RESID 52 (E): CA 59.267 59.267 58.167 1.100 RESID 52 (E): CB 29.178 29.178 29.244 -0.066 RESID 52 (E): H 7.880 7.880 7.664 0.216 RESID 53 (A): N 120.964 120.964 122.191 -1.227 RESID 53 (A): HA 3.713 3.713 4.065 -0.352 RESID 53 (A): CA 55.176 55.176 54.499 0.677 RESID 53 (A): CB 16.573 16.573 18.063 -1.490 RESID 53 (A): H 8.381 8.381 7.519 0.862 RESID 54 (F): N 113.370 113.370 116.883 -3.513 RESID 54 (F): HA 4.329 4.329 4.586 -0.257 RESID 54 (F): CA 63.496 63.496 60.904 2.592 RESID 54 (F): CB 39.097 39.097 39.252 -0.155 RESID 54 (F): H 7.942 7.942 7.697 0.245 RESID 55 (I): N 121.983 121.983 120.465 1.518 RESID 55 (I): HA 3.946 3.946 3.954 -0.008 RESID 55 (I): CA 64.969 64.969 63.378 1.591 RESID 55 (I): CB 37.589 37.589 37.713 -0.124 RESID 55 (I): H 8.373 8.373 7.808 0.565 RESID 56 (K): N 120.661 120.661 120.997 -0.336 RESID 56 (K): HA 3.860 3.860 4.120 -0.260 RESID 56 (K): CA 59.835 59.835 58.381 1.454 RESID 56 (K): CB 31.904 31.904 31.917 -0.013 RESID 56 (K): H 8.318 8.318 8.398 -0.080 RESID 57 (A): N 119.884 119.884 121.924 -2.040 RESID 57 (A): HA 3.784 3.784 4.193 -0.409 RESID 57 (A): CA 54.552 54.552 54.647 -0.095 RESID 57 (A): CB 18.251 18.251 18.439 -0.188 RESID 57 (A): H 7.937 7.937 7.493 0.444 RESID 58 (Y): N 116.541 116.541 119.897 -3.356 RESID 58 (Y): HA 3.549 3.549 3.792 -0.243 RESID 58 (Y): CA 61.528 61.528 61.300 0.228 RESID 58 (Y): CB 37.885 37.885 38.459 -0.574 RESID 58 (Y): H 8.404 8.404 8.127 0.277 RESID 59 (R): N 116.321 116.321 116.784 -0.463 RESID 59 (R): HA 3.791 3.791 4.144 -0.353 RESID 59 (R): CA 58.500 58.500 57.189 1.311 RESID 59 (R): CB 30.268 30.268 30.244 0.024 RESID 59 (R): H 8.404 8.404 7.775 0.629 RESID 60 (A): N 118.867 118.867 120.645 -1.778 RESID 60 (A): HA 4.879 4.879 4.529 0.350 RESID 60 (A): CA 51.372 51.372 52.149 -0.777 RESID 60 (A): CB 20.539 20.539 19.698 0.841 RESID 60 (A): H 7.630 7.630 7.500 0.130 RESID 61 (L): N 124.902 124.902 120.761 4.141 RESID 61 (L): HA 4.094 4.094 4.123 -0.029 RESID 61 (L): CA 58.442 58.442 57.247 1.195 RESID 61 (L): CB 42.290 42.290 42.138 0.152 RESID 61 (L): H 7.598 7.598 8.170 -0.572 RESID 62 (D): N 117.094 117.094 118.829 -1.735 RESID 62 (D): HA 4.345 4.345 4.512 -0.167 RESID 62 (D): CA 56.690 56.690 55.855 0.835 RESID 62 (D): CB 39.812 39.812 40.643 -0.831 RESID 62 (D): H 8.686 8.686 8.797 -0.111 RESID 63 (S): N 112.854 112.854 114.891 -2.037 RESID 63 (S): HA 4.554 4.554 4.528 0.026 RESID 63 (S): CA 58.052 58.052 57.236 0.816 RESID 63 (S): CB 64.719 64.719 64.450 0.269 RESID 63 (S): H 7.969 7.969 7.465 0.504 RESID 64 (F): N 125.623 125.623 123.102 2.521 RESID 64 (F): HA 4.238 4.238 3.985 0.253 RESID 64 (F): CA 56.826 56.826 58.502 -1.677 RESID 64 (F): CB 38.210 38.210 39.413 -1.203 RESID 64 (F): H 7.383 7.383 7.286 0.097 RESID 65 (R): N 133.273 133.273 123.895 9.378 RESID 65 (R): HA 3.861 3.861 4.137 -0.276 RESID 65 (R): CA 57.826 57.826 55.747 2.079 RESID 65 (R): CB 31.054 31.054 30.532 0.522 RESID 65 (R): H 10.968 10.968 8.067 2.901 RESID 66 (G): N 103.283 103.283 107.142 -3.859 RESID 66 (G): CA 46.309 46.309 44.732 1.577 RESID 66 (G): H 5.673 5.673 6.407 -0.734 RESID 67 (D): N 120.001 120.001 118.660 1.341 RESID 67 (D): HA 4.551 4.551 4.534 0.017 RESID 67 (D): CA 55.488 55.488 55.291 0.196 RESID 67 (D): CB 40.655 40.655 41.095 -0.440 RESID 67 (D): H 7.960 7.960 8.079 -0.119 RESID 68 (S): N 110.787 110.787 112.187 -1.400 RESID 68 (S): HA 4.633 4.633 4.565 0.068 RESID 68 (S): CA 56.762 56.762 57.448 -0.686 RESID 68 (S): CB 67.439 67.439 64.940 2.499 RESID 68 (S): H 7.692 7.692 7.438 0.254 RESID 69 (A): N 122.464 122.464 124.016 -1.552 RESID 69 (A): HA 4.692 4.692 4.422 0.270 RESID 69 (A): CA 52.674 52.674 52.700 -0.026 RESID 69 (A): CB 18.751 18.751 19.549 -0.798 RESID 69 (A): H 9.726 9.726 8.695 1.031 RESID 70 (F): N 127.188 127.188 122.766 4.422 RESID 70 (F): HA 4.085 4.085 4.133 -0.048 RESID 70 (F): CA 62.108 62.108 61.485 0.623 RESID 70 (F): CB 39.054 39.054 39.742 -0.688 RESID 70 (F): H 9.774 9.774 8.649 1.125 RESID 71 (Y): N 117.533 117.533 118.152 -0.619 RESID 71 (Y): HA 3.449 3.449 3.911 -0.462 RESID 71 (Y): CA 61.684 61.684 61.298 0.386 RESID 71 (Y): CB 37.072 37.072 37.956 -0.885 RESID 71 (Y): H 9.720 9.720 8.662 1.058 RESID 72 (T): N 114.574 114.574 116.523 -1.949 RESID 72 (T): HA 5.436 5.436 3.956 1.480 RESID 72 (T): CA 63.426 63.426 66.423 -2.997 RESID 72 (T): CB 68.762 68.762 68.510 0.252 RESID 72 (T): H 6.675 6.675 7.784 -1.109 RESID 73 (W): N 123.561 123.561 123.020 0.541 RESID 73 (W): HA 3.956 3.956 4.521 -0.565 RESID 73 (W): CA 62.112 62.112 60.062 2.050 RESID 73 (W): CB 28.971 28.971 29.506 -0.535 RESID 73 (W): H 6.924 6.924 7.341 -0.417 RESID 74 (L): N 118.760 118.760 121.455 -2.695 RESID 74 (L): HA 2.960 2.960 3.394 -0.434 RESID 74 (L): CA 57.105 57.105 57.101 0.004 RESID 74 (L): CB 41.503 41.503 41.440 0.063 RESID 74 (L): H 7.903 7.903 7.907 -0.004 RESID 75 (Y): N 119.616 119.616 119.106 0.510 RESID 75 (Y): HA 2.928 2.928 3.767 -0.839 RESID 75 (Y): CA 60.187 60.187 61.526 -1.339 RESID 75 (Y): CB 37.987 37.987 38.036 -0.049 RESID 75 (Y): H 8.717 8.717 8.061 0.656 RESID 76 (R): N 116.789 116.789 118.859 -2.070 RESID 76 (R): HA 3.634 3.634 4.085 -0.451 RESID 76 (R): CA 56.003 56.003 57.889 -1.886 RESID 76 (R): CB 27.476 27.476 29.167 -1.691 RESID 76 (R): H 6.809 6.809 7.414 -0.605 RESID 77 (I): N 117.721 117.721 119.339 -1.618 RESID 77 (I): HA 2.853 2.853 3.574 -0.721 RESID 77 (I): CA 65.599 65.599 64.436 1.163 RESID 77 (I): CB 36.937 36.937 37.395 -0.458 RESID 77 (I): H 7.316 7.316 7.381 -0.065 RESID 78 (A): N 125.528 125.528 123.366 2.162 RESID 78 (A): HA 3.369 3.369 3.822 -0.453 RESID 78 (A): CA 55.876 55.876 54.898 0.979 RESID 78 (A): CB 17.833 17.833 18.061 -0.228 RESID 78 (A): H 8.788 8.788 7.506 1.282 RESID 79 (V): N 117.392 117.392 117.587 -0.195 RESID 79 (V): HA 2.819 2.819 3.545 -0.726 RESID 79 (V): CA 67.174 67.174 64.979 2.195 RESID 79 (V): CB 31.642 31.642 32.107 -0.465 RESID 79 (V): H 8.046 8.046 7.646 0.400 RESID 80 (N): N 117.152 117.152 117.106 0.046 RESID 80 (N): HA 4.368 4.368 4.579 -0.211 RESID 80 (N): CA 55.630 55.630 55.356 0.274 RESID 80 (N): CB 36.752 36.752 38.091 -1.339 RESID 80 (N): H 8.146 8.146 7.591 0.555 RESID 81 (T): N 119.140 119.140 117.786 1.354 RESID 81 (T): HA 3.795 3.795 4.162 -0.367 RESID 81 (T): CA 67.441 67.441 66.123 1.318 RESID 81 (T): CB 68.102 68.102 68.722 -0.620 RESID 81 (T): H 8.320 8.320 8.054 0.266 RESID 82 (A): N 124.957 124.957 123.380 1.577 RESID 82 (A): HA 3.789 3.789 4.053 -0.264 RESID 82 (A): CA 55.415 55.415 54.806 0.609 RESID 82 (A): CB 18.020 18.020 18.203 -0.183 RESID 82 (A): H 8.037 8.037 7.712 0.325 RESID 83 (K): N 116.190 116.190 117.186 -0.996 RESID 83 (K): HA 3.815 3.815 4.030 -0.215 RESID 83 (K): CA 60.160 60.160 58.796 1.364 RESID 83 (K): CB 32.312 32.312 32.477 -0.165 RESID 83 (K): H 8.314 8.314 7.623 0.691 RESID 84 (N): N 117.083 117.083 117.672 -0.589 RESID 84 (N): HA 4.486 4.486 4.499 -0.013 RESID 84 (N): CA 55.213 55.213 54.809 0.404 RESID 84 (N): CB 38.461 38.461 38.459 0.002 RESID 84 (N): H 8.004 8.004 7.755 0.249 RESID 85 (Y): N 122.935 122.935 121.090 1.845 RESID 85 (Y): HA 4.147 4.147 4.282 -0.135 RESID 85 (Y): CA 61.408 61.408 61.234 0.174 RESID 85 (Y): CB 38.428 38.428 38.673 -0.245 RESID 85 (Y): H 7.935 7.935 7.584 0.351 RESID 86 (L): N 119.119 119.119 117.007 2.112 RESID 86 (L): HA 3.998 3.998 3.847 0.151 RESID 86 (L): CA 57.647 57.647 57.040 0.607 RESID 86 (L): CB 41.906 41.906 42.069 -0.163 RESID 86 (L): H 7.810 7.810 7.590 0.220 RESID 87 (V): N 118.991 118.991 113.293 5.698 RESID 87 (V): HA 3.806 3.806 3.981 -0.175 RESID 87 (V): CA 64.989 64.989 64.046 0.943 RESID 87 (V): CB 32.126 32.126 31.392 0.734 RESID 87 (V): H 7.701 7.701 7.364 0.337 RESID 88 (A): N 123.643 123.643 122.017 1.626 RESID 88 (A): HA 4.088 4.088 4.021 0.067 RESID 88 (A): CA 54.188 54.188 54.298 -0.110 RESID 88 (A): CB 18.460 18.460 18.658 -0.198 RESID 88 (A): H 7.978 7.978 7.357 0.621 RESID 89 (Q): N 116.659 116.659 114.480 2.179 RESID 89 (Q): HA 4.024 4.024 4.353 -0.329 RESID 89 (Q): CA 56.818 56.818 56.122 0.696 RESID 89 (Q): CB 28.776 28.776 29.642 -0.866 RESID 89 (Q): H 7.974 7.974 7.562 0.412 RESID 90 (G): N 107.464 107.464 108.431 -0.967 RESID 90 (G): CA 45.782 45.782 46.022 -0.240 RESID 90 (G): H 7.967 7.967 7.762 0.205 RESID 91 (R): N 119.736 119.736 117.855 1.881 RESID 91 (R): HA 4.299 4.299 4.576 -0.277 RESID 91 (R): CA 56.216 56.216 53.786 2.430 RESID 91 (R): CB 30.805 30.805 30.566 0.239 RESID 91 (R): H 7.824 7.824 7.548 0.276 RESID 92 (R): N 120.592 120.592 123.272 -2.680 RESID 92 (R): HA 4.270 4.270 4.108 0.162 RESID 92 (R): CA 56.451 56.451 57.663 -1.212 RESID 92 (R): CB 30.658 30.658 29.881 0.777 RESID 92 (R): H 8.038 8.038 7.226 0.812 RESID 93 (L): N 122.274 122.274 121.997 0.277 RESID 93 (L): HA 4.258 4.258 4.085 0.173 RESID 93 (L): CA 55.463 55.463 56.300 -0.837 RESID 93 (L): CB 42.203 42.203 40.553 1.650 RESID 93 (L): H 8.147 8.147 8.633 -0.486 RESID 94 (E): N 120.794 120.794 119.663 1.131 RESID 94 (E): HA 4.249 4.249 4.318 -0.069 RESID 94 (E): CA 56.557 56.557 56.106 0.451 RESID 94 (E): CB 30.103 30.103 30.235 -0.132 RESID 94 (E): H 8.241 8.241 7.820 0.421 RESID 95 (L): N 122.290 122.290 118.020 4.270 RESID 95 (L): HA 4.312 4.312 3.953 0.359 RESID 95 (L): CA 55.080 55.080 55.801 -0.721 RESID 95 (L): CB 42.130 42.130 41.372 0.758 RESID 95 (L): H 8.068 8.068 8.246 -0.178 N HA C CA CB H RESID 5 (L): -0.266 0.086 ----- -0.356 2.295 -0.236 RESID 6 (T): 2.414 0.085 ----- -0.591 0.184 0.366 RESID 7 (D): 2.439 -0.104 ----- 0.638 -0.643 -0.068 RESID 8 (Q): -3.390 -0.224 ----- 1.358 -0.380 0.929 RESID 9 (V): 1.417 -0.438 ----- 2.079 0.119 -0.213 RESID 10 (L): -1.636 -0.308 ----- 0.867 -0.506 0.375 RESID 11 (V): 0.340 -0.232 ----- 0.882 0.131 0.930 RESID 12 (E): 0.458 0.052 ----- 0.797 -0.339 0.117 RESID 13 (R): -2.756 -0.151 ----- 1.121 -2.541 0.616 RESID 14 (V): 2.262 -0.353 ----- 0.949 -0.307 0.936 RESID 15 (Q): 1.386 0.000 ----- 0.388 -0.381 0.933 RESID 16 (K): -0.409 0.080 ----- 0.258 -0.223 0.147 RESID 17 (G): -1.059 ----- ----- 0.457 ----- 0.116 RESID 18 (D): 0.299 0.062 ----- -0.682 -0.637 0.618 RESID 19 (Q): 0.308 -0.147 ----- 0.894 -0.239 -0.343 RESID 20 (K): -0.153 -0.113 ----- 1.121 -0.132 -0.507 RESID 21 (A): -0.129 -0.201 ----- -0.172 0.350 -0.242 RESID 22 (F): -1.753 -0.278 ----- 1.339 -1.189 0.133 RESID 23 (N): -3.276 -0.112 ----- -0.287 -0.291 -0.580 RESID 24 (L): -1.639 -0.126 ----- 0.591 -0.265 -0.204 RESID 25 (L): -0.041 -0.046 ----- 0.561 -0.160 -0.287 RESID 26 (V): 0.242 0.203 ----- -0.649 -0.167 -0.313 RESID 27 (V): -0.836 -0.054 ----- 0.196 0.360 0.219 RESID 28 (R): -0.791 -0.132 ----- 0.847 0.960 0.118 RESID 29 (Y): -3.442 0.026 ----- 2.680 0.473 0.223 RESID 30 (Q): 1.534 -0.188 ----- 1.687 -1.126 0.808 RESID 31 (H): 0.143 0.046 ----- -0.139 -0.487 0.004 RESID 32 (K): 2.727 -0.097 ----- 0.185 0.256 0.276 RESID 33 (V): 0.015 -0.232 ----- 2.073 -0.007 0.115 RESID 34 (A): 0.816 -0.321 ----- 0.672 -0.482 0.888 RESID 35 (S): -0.003 -0.152 ----- 0.373 -0.294 0.512 RESID 36 (L): 1.773 -0.267 ----- 0.816 0.659 0.389 RESID 37 (V): -1.541 -0.453 ----- 0.795 0.123 0.210 RESID 38 (S): 0.338 -0.051 ----- 0.885 0.103 0.512 RESID 39 (R): 0.253 0.035 ----- 0.113 -0.355 0.087 RESID 40 (Y): -1.379 -0.236 ----- 1.430 1.725 0.003 RESID 41 (V): -1.683 0.093 ----- -0.068 -0.267 -0.475 RESID 42 (P): ----- -0.296 ----- -0.115 -0.021 ----- RESID 43 (S): 0.207 -0.147 ----- 1.742 0.256 0.042 RESID 44 (G): -1.309 ----- ----- 0.810 ----- 0.596 RESID 45 (D): -2.024 0.018 ----- 0.643 0.283 -0.257 RESID 46 (V): -2.565 -0.548 ----- 0.379 0.832 -0.377 RESID 47 (P): ----- -0.169 ----- 0.746 -2.693 ----- RESID 48 (D): -2.215 -0.135 ----- 0.800 -0.416 0.025 RESID 49 (V): 2.000 -0.175 ----- 0.733 -0.918 -0.148 RESID 50 (V): -0.347 -0.377 ----- 0.698 0.541 0.067 RESID 51 (Q): -2.787 -0.025 ----- 0.729 0.330 0.096 RESID 52 (E): -0.584 -0.139 ----- 1.100 -0.066 0.216 RESID 53 (A): -1.227 -0.352 ----- 0.677 -1.490 0.862 RESID 54 (F): -3.513 -0.257 ----- 2.592 -0.155 0.245 RESID 55 (I): 1.518 -0.008 ----- 1.591 -0.124 0.565 RESID 56 (K): -0.336 -0.260 ----- 1.454 -0.013 -0.080 RESID 57 (A): -2.040 -0.409 ----- -0.095 -0.188 0.444 RESID 58 (Y): -3.356 -0.243 ----- 0.228 -0.574 0.277 RESID 59 (R): -0.463 -0.353 ----- 1.311 0.024 0.629 RESID 60 (A): -1.778 0.350 ----- -0.777 0.841 0.130 RESID 61 (L): 4.141 -0.029 ----- 1.195 0.152 -0.572 RESID 62 (D): -1.735 -0.167 ----- 0.835 -0.831 -0.111 RESID 63 (S): -2.037 0.026 ----- 0.816 0.269 0.504 RESID 64 (F): 2.521 0.253 ----- -1.677 -1.203 0.097 RESID 65 (R): 9.378 -0.276 ----- 2.079 0.522 2.901 RESID 66 (G): -3.859 ----- ----- 1.577 ----- -0.734 RESID 67 (D): 1.341 0.017 ----- 0.196 -0.440 -0.119 RESID 68 (S): -1.400 0.068 ----- -0.686 2.499 0.254 RESID 69 (A): -1.552 0.270 ----- -0.026 -0.798 1.031 RESID 70 (F): 4.422 -0.048 ----- 0.623 -0.688 1.125 RESID 71 (Y): -0.619 -0.462 ----- 0.386 -0.885 1.058 RESID 72 (T): -1.949 1.480 ----- -2.997 0.252 -1.109 RESID 73 (W): 0.541 -0.565 ----- 2.050 -0.535 -0.417 RESID 74 (L): -2.695 -0.434 ----- 0.004 0.063 -0.004 RESID 75 (Y): 0.510 -0.839 ----- -1.339 -0.049 0.656 RESID 76 (R): -2.070 -0.451 ----- -1.886 -1.691 -0.605 RESID 77 (I): -1.618 -0.721 ----- 1.163 -0.458 -0.065 RESID 78 (A): 2.162 -0.453 ----- 0.979 -0.228 1.282 RESID 79 (V): -0.195 -0.726 ----- 2.195 -0.465 0.400 RESID 80 (N): 0.046 -0.211 ----- 0.274 -1.339 0.555 RESID 81 (T): 1.354 -0.367 ----- 1.318 -0.620 0.266 RESID 82 (A): 1.577 -0.264 ----- 0.609 -0.183 0.325 RESID 83 (K): -0.996 -0.215 ----- 1.364 -0.165 0.691 RESID 84 (N): -0.589 -0.013 ----- 0.404 0.002 0.249 RESID 85 (Y): 1.845 -0.135 ----- 0.174 -0.245 0.351 RESID 86 (L): 2.112 0.151 ----- 0.607 -0.163 0.220 RESID 87 (V): 5.698 -0.175 ----- 0.943 0.734 0.337 RESID 88 (A): 1.626 0.067 ----- -0.110 -0.198 0.621 RESID 89 (Q): 2.179 -0.329 ----- 0.696 -0.866 0.412 RESID 90 (G): -0.967 ----- ----- -0.240 ----- 0.205 RESID 91 (R): 1.881 -0.277 ----- 2.430 0.239 0.276 RESID 92 (R): -2.680 0.162 ----- -1.212 0.777 0.812 RESID 93 (L): 0.277 0.173 ----- -0.837 1.650 -0.486 RESID 94 (E): 1.131 -0.069 ----- 0.451 -0.132 0.421 RESID 95 (L): 4.270 0.359 ----- -0.721 0.758 -0.178 DATA CS_STAT_INFO N RMS: 2.199 ppm Count: 90 Average Difference: 0.011 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 96 Average Difference: 0.110 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 92 Average Difference: -0.562 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 88 Average Difference: 0.144 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 90 Average Difference: -0.233 +/- 0.541 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 116.375 5.473 RESID 4 (Q): HA 4.307 4.307 4.508 -0.201 RESID 4 (Q): CA 55.724 55.724 54.736 0.988 RESID 4 (Q): CB 29.297 29.297 31.490 -2.193 RESID 4 (Q): H 8.500 8.500 7.703 0.797 RESID 5 (L): N 124.347 124.347 122.030 2.317 RESID 5 (L): HA 4.548 4.548 4.716 -0.168 RESID 5 (L): CA 53.785 53.785 54.309 -0.524 RESID 5 (L): CB 41.886 41.886 41.965 -0.079 RESID 5 (L): H 8.565 8.565 8.692 -0.127 RESID 6 (T): N 114.442 114.442 111.634 2.808 RESID 6 (T): HA 4.353 4.353 4.176 0.177 RESID 6 (T): CA 61.195 61.195 61.562 -0.367 RESID 6 (T): CB 70.541 70.541 69.953 0.588 RESID 6 (T): H 7.950 7.950 7.688 0.262 RESID 7 (D): N 120.959 120.959 118.454 2.505 RESID 7 (D): HA 4.197 4.197 4.283 -0.086 RESID 7 (D): CA 57.820 57.820 57.042 0.777 RESID 7 (D): CB 39.621 39.621 40.203 -0.582 RESID 7 (D): H 9.008 9.008 9.074 -0.066 RESID 8 (Q): N 116.649 116.649 119.820 -3.171 RESID 8 (Q): HA 4.012 4.012 4.118 -0.106 RESID 8 (Q): CA 59.746 59.746 58.679 1.067 RESID 8 (Q): CB 28.188 28.188 28.679 -0.491 RESID 8 (Q): H 8.561 8.561 7.599 0.962 RESID 9 (V): N 120.579 120.579 119.370 1.209 RESID 9 (V): HA 3.760 3.760 4.146 -0.386 RESID 9 (V): CA 66.108 66.108 63.727 2.381 RESID 9 (V): CB 31.558 31.558 32.045 -0.487 RESID 9 (V): H 7.450 7.450 7.504 -0.054 RESID 10 (L): N 119.806 119.806 121.028 -1.222 RESID 10 (L): HA 3.917 3.917 4.187 -0.270 RESID 10 (L): CA 58.415 58.415 57.558 0.857 RESID 10 (L): CB 41.299 41.299 42.046 -0.747 RESID 10 (L): H 7.865 7.865 7.433 0.432 RESID 11 (V): N 119.041 119.041 118.414 0.627 RESID 11 (V): HA 3.280 3.280 3.457 -0.177 RESID 11 (V): CA 67.631 67.631 66.735 0.896 RESID 11 (V): CB 31.723 31.723 31.649 0.073 RESID 11 (V): H 8.734 8.734 8.075 0.659 RESID 12 (E): N 119.018 119.018 118.128 0.890 RESID 12 (E): HA 4.110 4.110 4.092 0.018 RESID 12 (E): CA 59.514 59.514 58.562 0.952 RESID 12 (E): CB 28.603 28.603 28.879 -0.276 RESID 12 (E): H 7.802 7.802 7.736 0.066 RESID 13 (R): N 117.242 117.242 120.328 -3.086 RESID 13 (R): HA 4.011 4.011 4.151 -0.140 RESID 13 (R): CA 60.016 60.016 58.977 1.039 RESID 13 (R): CB 27.737 27.737 30.232 -2.495 RESID 13 (R): H 8.107 8.107 7.521 0.586 RESID 14 (V): N 121.430 121.430 119.189 2.241 RESID 14 (V): HA 3.767 3.767 4.134 -0.367 RESID 14 (V): CA 66.462 66.462 65.635 0.827 RESID 14 (V): CB 31.616 31.616 31.895 -0.279 RESID 14 (V): H 8.435 8.435 7.504 0.931 RESID 15 (Q): N 120.667 120.667 119.098 1.569 RESID 15 (Q): HA 4.088 4.088 4.092 -0.004 RESID 15 (Q): CA 58.628 58.628 58.177 0.451 RESID 15 (Q): CB 27.995 27.995 28.472 -0.477 RESID 15 (Q): H 8.670 8.670 7.708 0.962 RESID 16 (K): N 116.797 116.797 117.520 -0.723 RESID 16 (K): HA 4.374 4.374 4.292 0.082 RESID 16 (K): CA 56.278 56.278 56.131 0.147 RESID 16 (K): CB 32.299 32.299 32.197 0.102 RESID 16 (K): H 7.700 7.700 7.446 0.254 RESID 17 (G): N 107.001 107.001 108.035 -1.034 RESID 17 (G): CA 45.608 45.608 44.910 0.698 RESID 17 (G): H 7.927 7.927 7.773 0.154 RESID 18 (D): N 121.666 121.666 121.806 -0.140 RESID 18 (D): HA 4.769 4.769 4.715 0.054 RESID 18 (D): CA 52.999 52.999 53.933 -0.934 RESID 18 (D): CB 40.814 40.814 41.338 -0.524 RESID 18 (D): H 8.255 8.255 7.597 0.658 RESID 19 (Q): N 124.874 124.874 125.670 -0.796 RESID 19 (Q): HA 4.150 4.150 4.364 -0.213 RESID 19 (Q): CA 58.922 58.922 58.125 0.797 RESID 19 (Q): CB 28.759 28.759 29.034 -0.275 RESID 19 (Q): H 8.392 8.392 8.692 -0.300 RESID 20 (K): N 119.006 119.006 119.028 -0.022 RESID 20 (K): HA 4.118 4.118 4.175 -0.057 RESID 20 (K): CA 58.642 58.642 58.168 0.474 RESID 20 (K): CB 31.678 31.678 32.115 -0.437 RESID 20 (K): H 8.348 8.348 8.147 0.201 RESID 21 (A): N 121.687 121.687 122.189 -0.502 RESID 21 (A): HA 4.010 4.010 4.145 -0.135 RESID 21 (A): CA 54.485 54.485 54.945 -0.460 RESID 21 (A): CB 18.634 18.634 18.297 0.337 RESID 21 (A): H 7.500 7.500 8.320 -0.820 RESID 22 (F): N 117.219 117.219 118.174 -0.955 RESID 22 (F): HA 3.994 3.994 4.286 -0.292 RESID 22 (F): CA 61.907 61.907 60.651 1.256 RESID 22 (F): CB 38.571 38.571 39.675 -1.104 RESID 22 (F): H 7.810 7.810 7.527 0.283 RESID 23 (N): N 115.600 115.600 118.987 -3.387 RESID 23 (N): HA 4.163 4.163 4.349 -0.186 RESID 23 (N): CA 56.264 56.264 56.443 -0.179 RESID 23 (N): CB 38.131 38.131 38.451 -0.320 RESID 23 (N): H 7.711 7.711 7.753 -0.042 RESID 24 (L): N 117.605 117.605 119.292 -1.687 RESID 24 (L): HA 3.999 3.999 4.160 -0.161 RESID 24 (L): CA 57.811 57.811 57.059 0.752 RESID 24 (L): CB 41.367 41.367 41.015 0.352 RESID 24 (L): H 7.344 7.344 7.578 -0.234 RESID 25 (L): N 120.426 120.426 120.830 -0.404 RESID 25 (L): HA 3.938 3.938 4.079 -0.141 RESID 25 (L): CA 57.863 57.863 57.519 0.344 RESID 25 (L): CB 41.479 41.479 41.551 -0.072 RESID 25 (L): H 7.036 7.036 7.212 -0.176 RESID 26 (V): N 119.676 119.676 119.435 0.241 RESID 26 (V): HA 2.857 2.857 2.710 0.147 RESID 26 (V): CA 65.821 65.821 66.571 -0.750 RESID 26 (V): CB 30.816 30.816 30.990 -0.174 RESID 26 (V): H 7.369 7.369 7.738 -0.369 RESID 27 (V): N 117.098 117.098 117.454 -0.356 RESID 27 (V): HA 3.542 3.542 3.519 0.023 RESID 27 (V): CA 65.837 65.837 65.605 0.232 RESID 27 (V): CB 31.728 31.728 31.338 0.390 RESID 27 (V): H 7.816 7.816 7.347 0.469 RESID 28 (R): N 118.592 118.592 119.435 -0.843 RESID 28 (R): HA 3.838 3.838 3.964 -0.126 RESID 28 (R): CA 59.356 59.356 58.563 0.793 RESID 28 (R): CB 31.069 31.069 30.232 0.837 RESID 28 (R): H 7.491 7.491 7.372 0.119 RESID 29 (Y): N 112.635 112.635 115.959 -3.324 RESID 29 (Y): HA 4.945 4.945 4.908 0.037 RESID 29 (Y): CA 60.438 60.438 58.046 2.392 RESID 29 (Y): CB 40.619 40.619 39.214 1.405 RESID 29 (Y): H 7.675 7.675 7.506 0.169 RESID 30 (Q): N 123.043 123.043 121.641 1.402 RESID 30 (Q): HA 4.119 4.119 4.244 -0.125 RESID 30 (Q): CA 61.409 61.409 59.758 1.651 RESID 30 (Q): CB 26.933 26.933 28.279 -1.346 RESID 30 (Q): H 9.056 9.056 7.939 1.117 RESID 31 (H): N 118.704 118.704 116.012 2.692 RESID 31 (H): HA 4.435 4.435 4.595 -0.160 RESID 31 (H): CA 59.580 59.580 58.533 1.047 RESID 31 (H): CB 29.396 29.396 30.023 -0.628 RESID 31 (H): H 8.616 8.616 8.473 0.143 RESID 32 (K): N 122.594 122.594 120.491 2.103 RESID 32 (K): HA 4.029 4.029 4.338 -0.309 RESID 32 (K): CA 59.869 59.869 58.757 1.112 RESID 32 (K): CB 32.580 32.580 32.796 -0.216 RESID 32 (K): H 7.848 7.848 7.560 0.288 RESID 33 (V): N 119.621 119.621 119.594 0.027 RESID 33 (V): HA 3.480 3.480 3.918 -0.438 RESID 33 (V): CA 66.671 66.671 64.486 2.185 RESID 33 (V): CB 31.142 31.142 31.842 -0.700 RESID 33 (V): H 8.653 8.653 8.789 -0.136 RESID 34 (A): N 122.622 122.622 121.781 0.841 RESID 34 (A): HA 3.736 3.736 4.085 -0.349 RESID 34 (A): CA 55.762 55.762 54.858 0.904 RESID 34 (A): CB 17.681 17.681 18.306 -0.625 RESID 34 (A): H 8.498 8.498 7.812 0.686 RESID 35 (S): N 113.674 113.674 114.304 -0.630 RESID 35 (S): HA 4.040 4.040 4.303 -0.263 RESID 35 (S): CA 61.765 61.765 60.377 1.388 RESID 35 (S): CB 62.766 62.766 63.454 -0.688 RESID 35 (S): H 7.897 7.897 7.661 0.236 RESID 36 (L): N 123.203 123.203 123.048 0.155 RESID 36 (L): HA 3.992 3.992 4.262 -0.270 RESID 36 (L): CA 57.863 57.863 57.652 0.211 RESID 36 (L): CB 42.718 42.718 41.851 0.867 RESID 36 (L): H 7.494 7.494 7.290 0.204 RESID 37 (V): N 114.122 114.122 116.000 -1.878 RESID 37 (V): HA 3.627 3.627 4.101 -0.474 RESID 37 (V): CA 65.879 65.879 65.175 0.704 RESID 37 (V): CB 31.214 31.214 31.246 -0.032 RESID 37 (V): H 8.530 8.530 8.154 0.376 RESID 38 (S): N 116.259 116.259 114.797 1.462 RESID 38 (S): HA 4.276 4.276 4.361 -0.085 RESID 38 (S): CA 60.898 60.898 60.359 0.539 RESID 38 (S): CB 63.143 63.143 63.100 0.043 RESID 38 (S): H 8.136 8.136 7.731 0.405 RESID 39 (R): N 119.029 119.029 119.213 -0.184 RESID 39 (R): HA 3.995 3.995 3.977 0.018 RESID 39 (R): CA 57.640 57.640 57.545 0.095 RESID 39 (R): CB 29.719 29.719 30.038 -0.319 RESID 39 (R): H 7.310 7.310 7.405 -0.095 RESID 40 (Y): N 114.123 114.123 115.350 -1.227 RESID 40 (Y): HA 4.472 4.472 4.678 -0.206 RESID 40 (Y): CA 59.298 59.298 57.932 1.366 RESID 40 (Y): CB 42.809 42.809 41.050 1.759 RESID 40 (Y): H 7.786 7.786 7.781 0.005 RESID 41 (V): N 112.721 112.721 114.174 -1.453 RESID 41 (V): HA 4.853 4.853 4.727 0.126 RESID 41 (V): CA 57.942 57.942 58.275 -0.333 RESID 41 (V): CB 33.171 33.171 33.464 -0.293 RESID 41 (V): H 7.388 7.388 7.833 -0.445 RESID 42 (P): HA 4.415 4.415 4.729 -0.314 RESID 42 (P): CA 62.645 62.645 62.672 -0.027 RESID 42 (P): CB 32.603 32.603 32.778 -0.175 RESID 43 (S): N 116.784 116.784 115.534 1.250 RESID 43 (S): HA 4.009 4.009 4.188 -0.179 RESID 43 (S): CA 62.098 62.098 60.267 1.831 RESID 43 (S): CB 62.862 62.862 62.773 0.089 RESID 43 (S): H 8.602 8.602 8.522 0.080 RESID 44 (G): N 107.756 107.756 108.796 -1.040 RESID 44 (G): CA 46.503 46.503 45.829 0.674 RESID 44 (G): H 8.812 8.812 8.157 0.655 RESID 45 (D): N 117.822 117.822 120.040 -2.218 RESID 45 (D): HA 4.875 4.875 4.897 -0.022 RESID 45 (D): CA 54.770 54.770 53.850 0.920 RESID 45 (D): CB 42.593 42.593 42.448 0.145 RESID 45 (D): H 7.764 7.764 8.102 -0.338 RESID 46 (V): N 119.385 119.385 122.050 -2.665 RESID 46 (V): HA 3.233 3.233 3.720 -0.487 RESID 46 (V): CA 68.546 68.546 69.159 -0.613 RESID 46 (V): CB 29.851 29.851 29.773 0.078 RESID 46 (V): H 7.148 7.148 7.432 -0.284 RESID 47 (P): HA 4.113 4.113 4.272 -0.159 RESID 47 (P): CA 66.527 66.527 65.711 0.816 RESID 47 (P): CB 28.496 28.496 30.948 -2.452 RESID 48 (D): N 116.654 116.654 119.389 -2.735 RESID 48 (D): HA 4.384 4.384 4.537 -0.153 RESID 48 (D): CA 57.268 57.268 57.253 0.015 RESID 48 (D): CB 40.657 40.657 40.858 -0.201 RESID 48 (D): H 7.473 7.473 7.463 0.010 RESID 49 (V): N 121.848 121.848 120.060 1.788 RESID 49 (V): HA 3.364 3.364 3.712 -0.348 RESID 49 (V): CA 66.354 66.354 64.587 1.767 RESID 49 (V): CB 30.961 30.961 31.316 -0.355 RESID 49 (V): H 7.600 7.600 7.822 -0.223 RESID 50 (V): N 119.961 119.961 120.169 -0.208 RESID 50 (V): HA 3.176 3.176 3.581 -0.405 RESID 50 (V): CA 67.270 67.270 66.599 0.671 RESID 50 (V): CB 31.662 31.662 31.452 0.210 RESID 50 (V): H 8.567 8.567 8.512 0.055 RESID 51 (Q): N 116.203 116.203 118.542 -2.339 RESID 51 (Q): HA 4.204 4.204 4.238 -0.034 RESID 51 (Q): CA 59.334 59.334 58.550 0.784 RESID 51 (Q): CB 28.717 28.717 28.471 0.246 RESID 51 (Q): H 7.802 7.802 7.706 0.096 RESID 52 (E): N 119.616 119.616 119.837 -0.221 RESID 52 (E): HA 4.085 4.085 4.190 -0.105 RESID 52 (E): CA 59.267 59.267 58.373 0.894 RESID 52 (E): CB 29.178 29.178 29.525 -0.347 RESID 52 (E): H 7.880 7.880 7.680 0.200 RESID 53 (A): N 120.964 120.964 121.688 -0.724 RESID 53 (A): HA 3.713 3.713 4.112 -0.399 RESID 53 (A): CA 55.176 55.176 54.259 0.917 RESID 53 (A): CB 16.573 16.573 18.308 -1.734 RESID 53 (A): H 8.381 8.381 7.408 0.973 RESID 54 (F): N 113.370 113.370 117.733 -4.363 RESID 54 (F): HA 4.329 4.329 4.578 -0.249 RESID 54 (F): CA 63.496 63.496 61.106 2.390 RESID 54 (F): CB 39.097 39.097 39.347 -0.250 RESID 54 (F): H 7.942 7.942 7.778 0.164 RESID 55 (I): N 121.983 121.983 120.095 1.888 RESID 55 (I): HA 3.946 3.946 3.931 0.015 RESID 55 (I): CA 64.969 64.969 63.475 1.494 RESID 55 (I): CB 37.589 37.589 37.661 -0.072 RESID 55 (I): H 8.373 8.373 7.866 0.507 RESID 56 (K): N 120.661 120.661 120.953 -0.292 RESID 56 (K): HA 3.860 3.860 4.128 -0.269 RESID 56 (K): CA 59.835 59.835 58.614 1.221 RESID 56 (K): CB 31.904 31.904 31.942 -0.038 RESID 56 (K): H 8.318 8.318 7.761 0.557 RESID 57 (A): N 119.884 119.884 121.963 -2.079 RESID 57 (A): HA 3.784 3.784 4.172 -0.388 RESID 57 (A): CA 54.552 54.552 54.794 -0.242 RESID 57 (A): CB 18.251 18.251 18.491 -0.240 RESID 57 (A): H 7.937 7.937 7.508 0.429 RESID 58 (Y): N 116.541 116.541 119.635 -3.094 RESID 58 (Y): HA 3.549 3.549 3.707 -0.158 RESID 58 (Y): CA 61.528 61.528 61.356 0.172 RESID 58 (Y): CB 37.885 37.885 38.471 -0.586 RESID 58 (Y): H 8.404 8.404 8.208 0.196 RESID 59 (R): N 116.321 116.321 115.415 0.906 RESID 59 (R): HA 3.791 3.791 4.106 -0.315 RESID 59 (R): CA 58.500 58.500 56.849 1.651 RESID 59 (R): CB 30.268 30.268 30.370 -0.103 RESID 59 (R): H 8.404 8.404 7.686 0.718 RESID 60 (A): N 118.867 118.867 120.469 -1.602 RESID 60 (A): HA 4.879 4.879 4.611 0.268 RESID 60 (A): CA 51.372 51.372 51.850 -0.478 RESID 60 (A): CB 20.539 20.539 20.942 -0.404 RESID 60 (A): H 7.630 7.630 7.506 0.124 RESID 61 (L): N 124.902 124.902 121.020 3.882 RESID 61 (L): HA 4.094 4.094 4.068 0.026 RESID 61 (L): CA 58.442 58.442 57.337 1.105 RESID 61 (L): CB 42.290 42.290 42.167 0.123 RESID 61 (L): H 7.598 7.598 8.096 -0.498 RESID 62 (D): N 117.094 117.094 117.914 -0.820 RESID 62 (D): HA 4.345 4.345 4.507 -0.162 RESID 62 (D): CA 56.690 56.690 55.654 1.036 RESID 62 (D): CB 39.812 39.812 40.067 -0.255 RESID 62 (D): H 8.686 8.686 8.775 -0.089 RESID 63 (S): N 112.854 112.854 114.723 -1.869 RESID 63 (S): HA 4.554 4.554 4.529 0.025 RESID 63 (S): CA 58.052 58.052 57.436 0.616 RESID 63 (S): CB 64.719 64.719 64.554 0.165 RESID 63 (S): H 7.969 7.969 7.434 0.535 RESID 64 (F): N 125.623 125.623 123.238 2.385 RESID 64 (F): HA 4.238 4.238 3.968 0.270 RESID 64 (F): CA 56.826 56.826 58.545 -1.719 RESID 64 (F): CB 38.210 38.210 39.424 -1.214 RESID 64 (F): H 7.383 7.383 7.340 0.043 RESID 65 (R): N 133.273 133.273 123.843 9.430 RESID 65 (R): HA 3.861 3.861 4.132 -0.271 RESID 65 (R): CA 57.826 57.826 55.768 2.058 RESID 65 (R): CB 31.054 31.054 30.535 0.519 RESID 65 (R): H 10.968 10.968 8.030 2.938 RESID 66 (G): N 103.283 103.283 106.876 -3.593 RESID 66 (G): CA 46.309 46.309 44.624 1.685 RESID 66 (G): H 5.673 5.673 6.365 -0.692 RESID 67 (D): N 120.001 120.001 119.174 0.827 RESID 67 (D): HA 4.551 4.551 4.564 -0.013 RESID 67 (D): CA 55.488 55.488 55.134 0.354 RESID 67 (D): CB 40.655 40.655 41.054 -0.399 RESID 67 (D): H 7.960 7.960 8.125 -0.165 RESID 68 (S): N 110.787 110.787 112.096 -1.309 RESID 68 (S): HA 4.633 4.633 4.647 -0.014 RESID 68 (S): CA 56.762 56.762 57.547 -0.785 RESID 68 (S): CB 67.439 67.439 65.048 2.391 RESID 68 (S): H 7.692 7.692 7.389 0.303 RESID 69 (A): N 122.464 122.464 124.176 -1.712 RESID 69 (A): HA 4.692 4.692 4.410 0.282 RESID 69 (A): CA 52.674 52.674 52.756 -0.082 RESID 69 (A): CB 18.751 18.751 19.549 -0.798 RESID 69 (A): H 9.726 9.726 8.693 1.033 RESID 70 (F): N 127.188 127.188 122.403 4.785 RESID 70 (F): HA 4.085 4.085 4.183 -0.098 RESID 70 (F): CA 62.108 62.108 61.289 0.819 RESID 70 (F): CB 39.054 39.054 39.733 -0.679 RESID 70 (F): H 9.774 9.774 8.820 0.954 RESID 71 (Y): N 117.533 117.533 118.291 -0.758 RESID 71 (Y): HA 3.449 3.449 3.887 -0.438 RESID 71 (Y): CA 61.684 61.684 60.524 1.160 RESID 71 (Y): CB 37.072 37.072 37.923 -0.851 RESID 71 (Y): H 9.720 9.720 8.805 0.915 RESID 72 (T): N 114.574 114.574 116.289 -1.715 RESID 72 (T): HA 5.436 5.436 3.891 1.545 RESID 72 (T): CA 63.426 63.426 66.630 -3.204 RESID 72 (T): CB 68.762 68.762 68.317 0.445 RESID 72 (T): H 6.675 6.675 7.873 -1.198 RESID 73 (W): N 123.561 123.561 123.448 0.113 RESID 73 (W): HA 3.956 3.956 4.534 -0.578 RESID 73 (W): CA 62.112 62.112 60.186 1.926 RESID 73 (W): CB 28.971 28.971 29.426 -0.455 RESID 73 (W): H 6.924 6.924 7.301 -0.377 RESID 74 (L): N 118.760 118.760 121.771 -3.011 RESID 74 (L): HA 2.960 2.960 3.385 -0.425 RESID 74 (L): CA 57.105 57.105 56.977 0.128 RESID 74 (L): CB 41.503 41.503 41.431 0.072 RESID 74 (L): H 7.903 7.903 7.700 0.203 RESID 75 (Y): N 119.616 119.616 118.738 0.878 RESID 75 (Y): HA 2.928 2.928 3.754 -0.826 RESID 75 (Y): CA 60.187 60.187 61.144 -0.957 RESID 75 (Y): CB 37.987 37.987 37.864 0.123 RESID 75 (Y): H 8.717 8.717 8.217 0.500 RESID 76 (R): N 116.789 116.789 119.317 -2.528 RESID 76 (R): HA 3.634 3.634 4.031 -0.397 RESID 76 (R): CA 56.003 56.003 58.351 -2.348 RESID 76 (R): CB 27.476 27.476 29.272 -1.796 RESID 76 (R): H 6.809 6.809 7.499 -0.690 RESID 77 (I): N 117.721 117.721 119.055 -1.334 RESID 77 (I): HA 2.853 2.853 3.596 -0.743 RESID 77 (I): CA 65.599 65.599 64.275 1.324 RESID 77 (I): CB 36.937 36.937 37.483 -0.545 RESID 77 (I): H 7.316 7.316 7.130 0.186 RESID 78 (A): N 125.528 125.528 123.085 2.443 RESID 78 (A): HA 3.369 3.369 3.869 -0.500 RESID 78 (A): CA 55.876 55.876 54.926 0.950 RESID 78 (A): CB 17.833 17.833 18.210 -0.377 RESID 78 (A): H 8.788 8.788 8.032 0.756 RESID 79 (V): N 117.392 117.392 117.888 -0.496 RESID 79 (V): HA 2.819 2.819 3.583 -0.764 RESID 79 (V): CA 67.174 67.174 64.567 2.607 RESID 79 (V): CB 31.642 31.642 31.396 0.246 RESID 79 (V): H 8.046 8.046 7.946 0.100 RESID 80 (N): N 117.152 117.152 117.847 -0.695 RESID 80 (N): HA 4.368 4.368 4.511 -0.143 RESID 80 (N): CA 55.630 55.630 55.647 -0.017 RESID 80 (N): CB 36.752 36.752 38.410 -1.658 RESID 80 (N): H 8.146 8.146 7.500 0.646 RESID 81 (T): N 119.140 119.140 117.550 1.590 RESID 81 (T): HA 3.795 3.795 4.070 -0.275 RESID 81 (T): CA 67.441 67.441 66.541 0.900 RESID 81 (T): CB 68.102 68.102 68.684 -0.582 RESID 81 (T): H 8.320 8.320 8.083 0.237 RESID 82 (A): N 124.957 124.957 123.166 1.791 RESID 82 (A): HA 3.789 3.789 4.049 -0.260 RESID 82 (A): CA 55.415 55.415 54.853 0.562 RESID 82 (A): CB 18.020 18.020 18.191 -0.171 RESID 82 (A): H 8.037 8.037 7.814 0.223 RESID 83 (K): N 116.190 116.190 117.317 -1.127 RESID 83 (K): HA 3.815 3.815 4.031 -0.216 RESID 83 (K): CA 60.160 60.160 58.767 1.393 RESID 83 (K): CB 32.312 32.312 32.463 -0.151 RESID 83 (K): H 8.314 8.314 7.571 0.743 RESID 84 (N): N 117.083 117.083 117.944 -0.861 RESID 84 (N): HA 4.486 4.486 4.488 -0.002 RESID 84 (N): CA 55.213 55.213 55.000 0.213 RESID 84 (N): CB 38.461 38.461 38.431 0.030 RESID 84 (N): H 8.004 8.004 7.882 0.122 RESID 85 (Y): N 122.935 122.935 121.055 1.880 RESID 85 (Y): HA 4.147 4.147 4.269 -0.122 RESID 85 (Y): CA 61.408 61.408 61.247 0.161 RESID 85 (Y): CB 38.428 38.428 38.628 -0.200 RESID 85 (Y): H 7.935 7.935 7.599 0.336 RESID 86 (L): N 119.119 119.119 117.381 1.738 RESID 86 (L): HA 3.998 3.998 3.870 0.128 RESID 86 (L): CA 57.647 57.647 57.196 0.451 RESID 86 (L): CB 41.906 41.906 41.983 -0.077 RESID 86 (L): H 7.810 7.810 7.560 0.250 RESID 87 (V): N 118.991 118.991 113.199 5.792 RESID 87 (V): HA 3.806 3.806 4.030 -0.224 RESID 87 (V): CA 64.989 64.989 63.589 1.400 RESID 87 (V): CB 32.126 32.126 30.886 1.240 RESID 87 (V): H 7.701 7.701 7.169 0.532 RESID 88 (A): N 123.643 123.643 122.589 1.054 RESID 88 (A): HA 4.088 4.088 4.144 -0.056 RESID 88 (A): CA 54.188 54.188 54.352 -0.164 RESID 88 (A): CB 18.460 18.460 18.558 -0.098 RESID 88 (A): H 7.978 7.978 7.472 0.506 RESID 89 (Q): N 116.659 116.659 115.656 1.003 RESID 89 (Q): HA 4.024 4.024 4.346 -0.322 RESID 89 (Q): CA 56.818 56.818 56.084 0.734 RESID 89 (Q): CB 28.776 28.776 29.878 -1.102 RESID 89 (Q): H 7.974 7.974 7.625 0.349 RESID 90 (G): N 107.464 107.464 108.356 -0.892 RESID 90 (G): CA 45.782 45.782 45.079 0.703 RESID 90 (G): H 7.967 7.967 8.137 -0.170 RESID 91 (R): N 119.736 119.736 116.310 3.426 RESID 91 (R): HA 4.299 4.299 4.551 -0.252 RESID 91 (R): CA 56.216 56.216 54.513 1.703 RESID 91 (R): CB 30.805 30.805 31.480 -0.675 RESID 91 (R): H 7.824 7.824 7.499 0.325 RESID 92 (R): N 120.592 120.592 118.888 1.704 RESID 92 (R): HA 4.270 4.270 4.080 0.190 RESID 92 (R): CA 56.451 56.451 57.951 -1.500 RESID 92 (R): CB 30.658 30.658 29.406 1.252 RESID 92 (R): H 8.038 8.038 8.701 -0.663 RESID 93 (L): N 122.274 122.274 116.281 5.993 RESID 93 (L): HA 4.258 4.258 4.505 -0.247 RESID 93 (L): CA 55.463 55.463 56.271 -0.808 RESID 93 (L): CB 42.203 42.203 42.776 -0.574 RESID 93 (L): H 8.147 8.147 7.895 0.252 RESID 94 (E): N 120.794 120.794 119.535 1.259 RESID 94 (E): HA 4.249 4.249 4.308 -0.059 RESID 94 (E): CA 56.557 56.557 56.707 -0.150 RESID 94 (E): CB 30.103 30.103 29.674 0.429 RESID 94 (E): H 8.241 8.241 8.059 0.182 RESID 95 (L): N 122.290 122.290 118.917 3.373 RESID 95 (L): HA 4.312 4.312 4.645 -0.333 RESID 95 (L): CA 55.080 55.080 55.097 -0.017 RESID 95 (L): CB 42.130 42.130 43.919 -1.789 RESID 95 (L): H 8.068 8.068 7.783 0.285 N HA C CA CB H RESID 5 (L): 2.317 -0.168 ----- -0.524 -0.079 -0.127 RESID 6 (T): 2.808 0.177 ----- -0.367 0.588 0.262 RESID 7 (D): 2.505 -0.086 ----- 0.777 -0.582 -0.066 RESID 8 (Q): -3.171 -0.106 ----- 1.067 -0.491 0.962 RESID 9 (V): 1.209 -0.386 ----- 2.381 -0.487 -0.054 RESID 10 (L): -1.222 -0.270 ----- 0.857 -0.747 0.432 RESID 11 (V): 0.627 -0.177 ----- 0.896 0.073 0.659 RESID 12 (E): 0.890 0.018 ----- 0.952 -0.276 0.066 RESID 13 (R): -3.086 -0.140 ----- 1.039 -2.495 0.586 RESID 14 (V): 2.241 -0.367 ----- 0.827 -0.279 0.931 RESID 15 (Q): 1.569 -0.004 ----- 0.451 -0.477 0.962 RESID 16 (K): -0.723 0.082 ----- 0.147 0.102 0.254 RESID 17 (G): -1.034 ----- ----- 0.698 ----- 0.154 RESID 18 (D): -0.140 0.054 ----- -0.934 -0.524 0.658 RESID 19 (Q): -0.796 -0.213 ----- 0.797 -0.275 -0.300 RESID 20 (K): -0.022 -0.057 ----- 0.474 -0.437 0.201 RESID 21 (A): -0.502 -0.135 ----- -0.460 0.337 -0.820 RESID 22 (F): -0.955 -0.292 ----- 1.256 -1.104 0.283 RESID 23 (N): -3.387 -0.186 ----- -0.179 -0.320 -0.042 RESID 24 (L): -1.687 -0.161 ----- 0.752 0.352 -0.234 RESID 25 (L): -0.404 -0.141 ----- 0.344 -0.072 -0.176 RESID 26 (V): 0.241 0.147 ----- -0.750 -0.174 -0.369 RESID 27 (V): -0.356 0.023 ----- 0.232 0.390 0.469 RESID 28 (R): -0.843 -0.126 ----- 0.793 0.837 0.119 RESID 29 (Y): -3.324 0.037 ----- 2.392 1.405 0.169 RESID 30 (Q): 1.402 -0.125 ----- 1.651 -1.346 1.117 RESID 31 (H): 2.692 -0.160 ----- 1.047 -0.628 0.143 RESID 32 (K): 2.103 -0.309 ----- 1.112 -0.216 0.288 RESID 33 (V): 0.027 -0.438 ----- 2.185 -0.700 -0.136 RESID 34 (A): 0.841 -0.349 ----- 0.904 -0.625 0.686 RESID 35 (S): -0.630 -0.263 ----- 1.388 -0.688 0.236 RESID 36 (L): 0.155 -0.270 ----- 0.211 0.867 0.204 RESID 37 (V): -1.878 -0.474 ----- 0.704 -0.032 0.376 RESID 38 (S): 1.462 -0.085 ----- 0.539 0.043 0.405 RESID 39 (R): -0.184 0.018 ----- 0.095 -0.319 -0.095 RESID 40 (Y): -1.227 -0.206 ----- 1.366 1.759 0.005 RESID 41 (V): -1.453 0.126 ----- -0.333 -0.293 -0.445 RESID 42 (P): ----- -0.314 ----- -0.027 -0.175 ----- RESID 43 (S): 1.250 -0.179 ----- 1.831 0.089 0.080 RESID 44 (G): -1.040 ----- ----- 0.674 ----- 0.655 RESID 45 (D): -2.218 -0.022 ----- 0.920 0.145 -0.338 RESID 46 (V): -2.665 -0.487 ----- -0.613 0.078 -0.284 RESID 47 (P): ----- -0.159 ----- 0.816 -2.452 ----- RESID 48 (D): -2.735 -0.153 ----- 0.015 -0.201 0.010 RESID 49 (V): 1.788 -0.348 ----- 1.767 -0.355 -0.223 RESID 50 (V): -0.208 -0.405 ----- 0.671 0.210 0.055 RESID 51 (Q): -2.339 -0.034 ----- 0.784 0.246 0.096 RESID 52 (E): -0.221 -0.105 ----- 0.894 -0.347 0.200 RESID 53 (A): -0.724 -0.399 ----- 0.917 -1.734 0.973 RESID 54 (F): -4.363 -0.249 ----- 2.390 -0.250 0.164 RESID 55 (I): 1.888 0.015 ----- 1.494 -0.072 0.507 RESID 56 (K): -0.292 -0.269 ----- 1.221 -0.038 0.557 RESID 57 (A): -2.079 -0.388 ----- -0.242 -0.240 0.429 RESID 58 (Y): -3.094 -0.158 ----- 0.172 -0.586 0.196 RESID 59 (R): 0.906 -0.315 ----- 1.651 -0.103 0.718 RESID 60 (A): -1.602 0.268 ----- -0.478 -0.404 0.124 RESID 61 (L): 3.882 0.026 ----- 1.105 0.123 -0.498 RESID 62 (D): -0.820 -0.162 ----- 1.036 -0.255 -0.089 RESID 63 (S): -1.869 0.025 ----- 0.616 0.165 0.535 RESID 64 (F): 2.385 0.270 ----- -1.719 -1.214 0.043 RESID 65 (R): 9.430 -0.271 ----- 2.058 0.519 2.938 RESID 66 (G): -3.593 ----- ----- 1.685 ----- -0.692 RESID 67 (D): 0.827 -0.013 ----- 0.354 -0.399 -0.165 RESID 68 (S): -1.309 -0.014 ----- -0.785 2.391 0.303 RESID 69 (A): -1.712 0.282 ----- -0.082 -0.798 1.033 RESID 70 (F): 4.785 -0.098 ----- 0.819 -0.679 0.954 RESID 71 (Y): -0.758 -0.438 ----- 1.160 -0.851 0.915 RESID 72 (T): -1.715 1.545 ----- -3.204 0.445 -1.198 RESID 73 (W): 0.113 -0.578 ----- 1.926 -0.455 -0.377 RESID 74 (L): -3.011 -0.425 ----- 0.128 0.072 0.203 RESID 75 (Y): 0.878 -0.826 ----- -0.957 0.123 0.500 RESID 76 (R): -2.528 -0.397 ----- -2.348 -1.796 -0.690 RESID 77 (I): -1.334 -0.743 ----- 1.324 -0.545 0.186 RESID 78 (A): 2.443 -0.500 ----- 0.950 -0.377 0.756 RESID 79 (V): -0.496 -0.764 ----- 2.607 0.246 0.100 RESID 80 (N): -0.695 -0.143 ----- -0.017 -1.658 0.646 RESID 81 (T): 1.590 -0.275 ----- 0.900 -0.582 0.237 RESID 82 (A): 1.791 -0.260 ----- 0.562 -0.171 0.223 RESID 83 (K): -1.127 -0.216 ----- 1.393 -0.151 0.743 RESID 84 (N): -0.861 -0.002 ----- 0.213 0.030 0.122 RESID 85 (Y): 1.880 -0.122 ----- 0.161 -0.200 0.336 RESID 86 (L): 1.738 0.128 ----- 0.451 -0.077 0.250 RESID 87 (V): 5.792 -0.224 ----- 1.400 1.240 0.532 RESID 88 (A): 1.054 -0.056 ----- -0.164 -0.098 0.506 RESID 89 (Q): 1.003 -0.322 ----- 0.734 -1.102 0.349 RESID 90 (G): -0.892 ----- ----- 0.703 ----- -0.170 RESID 91 (R): 3.426 -0.252 ----- 1.703 -0.675 0.325 RESID 92 (R): 1.704 0.190 ----- -1.500 1.252 -0.663 RESID 93 (L): 5.993 -0.247 ----- -0.808 -0.574 0.252 RESID 94 (E): 1.259 -0.059 ----- -0.150 0.429 0.182 RESID 95 (L): 3.373 -0.333 ----- -0.017 -1.789 0.285 DATA CS_STAT_INFO N RMS: 2.365 ppm Count: 90 Average Difference: -0.182 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 96 Average Difference: 0.132 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.151 ppm Count: 92 Average Difference: -0.575 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.834 ppm Count: 88 Average Difference: 0.258 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 90 Average Difference: -0.238 +/- 0.529 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.308 2.540 RESID 4 (Q): HA 4.307 4.307 4.628 -0.321 RESID 4 (Q): CA 55.724 55.724 54.586 1.138 RESID 4 (Q): CB 29.297 29.297 30.526 -1.229 RESID 4 (Q): H 8.500 8.500 8.237 0.263 RESID 5 (L): N 124.347 124.347 124.540 -0.193 RESID 5 (L): HA 4.548 4.548 4.457 0.091 RESID 5 (L): CA 53.785 53.785 54.538 -0.753 RESID 5 (L): CB 41.886 41.886 40.024 1.862 RESID 5 (L): H 8.565 8.565 8.723 -0.158 RESID 6 (T): N 114.442 114.442 114.539 -0.097 RESID 6 (T): HA 4.353 4.353 4.341 0.012 RESID 6 (T): CA 61.195 61.195 61.528 -0.333 RESID 6 (T): CB 70.541 70.541 70.545 -0.004 RESID 6 (T): H 7.950 7.950 7.981 -0.031 RESID 7 (D): N 120.959 120.959 119.410 1.549 RESID 7 (D): HA 4.197 4.197 4.284 -0.087 RESID 7 (D): CA 57.820 57.820 57.350 0.470 RESID 7 (D): CB 39.621 39.621 40.343 -0.722 RESID 7 (D): H 9.008 9.008 9.099 -0.091 RESID 8 (Q): N 116.649 116.649 119.771 -3.122 RESID 8 (Q): HA 4.012 4.012 4.203 -0.191 RESID 8 (Q): CA 59.746 59.746 58.716 1.030 RESID 8 (Q): CB 28.188 28.188 28.841 -0.653 RESID 8 (Q): H 8.561 8.561 7.610 0.951 RESID 9 (V): N 120.579 120.579 120.348 0.231 RESID 9 (V): HA 3.760 3.760 4.182 -0.422 RESID 9 (V): CA 66.108 66.108 63.920 2.188 RESID 9 (V): CB 31.558 31.558 31.994 -0.436 RESID 9 (V): H 7.450 7.450 7.451 -0.001 RESID 10 (L): N 119.806 119.806 120.960 -1.154 RESID 10 (L): HA 3.917 3.917 4.183 -0.266 RESID 10 (L): CA 58.415 58.415 57.778 0.637 RESID 10 (L): CB 41.299 41.299 41.715 -0.416 RESID 10 (L): H 7.865 7.865 8.051 -0.186 RESID 11 (V): N 119.041 119.041 118.793 0.248 RESID 11 (V): HA 3.280 3.280 3.456 -0.176 RESID 11 (V): CA 67.631 67.631 66.701 0.930 RESID 11 (V): CB 31.723 31.723 31.475 0.248 RESID 11 (V): H 8.734 8.734 7.545 1.189 RESID 12 (E): N 119.018 119.018 119.591 -0.573 RESID 12 (E): HA 4.110 4.110 4.021 0.089 RESID 12 (E): CA 59.514 59.514 59.038 0.476 RESID 12 (E): CB 28.603 28.603 29.263 -0.660 RESID 12 (E): H 7.802 7.802 7.551 0.251 RESID 13 (R): N 117.242 117.242 119.737 -2.495 RESID 13 (R): HA 4.011 4.011 4.125 -0.114 RESID 13 (R): CA 60.016 60.016 59.095 0.921 RESID 13 (R): CB 27.737 27.737 30.200 -2.462 RESID 13 (R): H 8.107 8.107 7.711 0.396 RESID 14 (V): N 121.430 121.430 119.430 2.000 RESID 14 (V): HA 3.767 3.767 4.129 -0.362 RESID 14 (V): CA 66.462 66.462 65.652 0.810 RESID 14 (V): CB 31.616 31.616 31.944 -0.328 RESID 14 (V): H 8.435 8.435 7.499 0.936 RESID 15 (Q): N 120.667 120.667 119.049 1.618 RESID 15 (Q): HA 4.088 4.088 4.104 -0.016 RESID 15 (Q): CA 58.628 58.628 58.181 0.447 RESID 15 (Q): CB 27.995 27.995 28.441 -0.446 RESID 15 (Q): H 8.670 8.670 7.805 0.865 RESID 16 (K): N 116.797 116.797 117.876 -1.079 RESID 16 (K): HA 4.374 4.374 4.305 0.069 RESID 16 (K): CA 56.278 56.278 56.231 0.047 RESID 16 (K): CB 32.299 32.299 32.497 -0.198 RESID 16 (K): H 7.700 7.700 7.654 0.046 RESID 17 (G): N 107.001 107.001 108.034 -1.033 RESID 17 (G): CA 45.608 45.608 44.953 0.655 RESID 17 (G): H 7.927 7.927 7.782 0.145 RESID 18 (D): N 121.666 121.666 121.740 -0.074 RESID 18 (D): HA 4.769 4.769 4.703 0.066 RESID 18 (D): CA 52.999 52.999 53.935 -0.936 RESID 18 (D): CB 40.814 40.814 41.404 -0.590 RESID 18 (D): H 8.255 8.255 7.601 0.654 RESID 19 (Q): N 124.874 124.874 125.763 -0.889 RESID 19 (Q): HA 4.150 4.150 4.350 -0.200 RESID 19 (Q): CA 58.922 58.922 58.173 0.749 RESID 19 (Q): CB 28.759 28.759 29.047 -0.287 RESID 19 (Q): H 8.392 8.392 8.712 -0.320 RESID 20 (K): N 119.006 119.006 119.019 -0.013 RESID 20 (K): HA 4.118 4.118 4.179 -0.061 RESID 20 (K): CA 58.642 58.642 58.225 0.416 RESID 20 (K): CB 31.678 31.678 32.085 -0.407 RESID 20 (K): H 8.348 8.348 8.284 0.064 RESID 21 (A): N 121.687 121.687 122.205 -0.518 RESID 21 (A): HA 4.010 4.010 4.154 -0.144 RESID 21 (A): CA 54.485 54.485 54.924 -0.439 RESID 21 (A): CB 18.634 18.634 18.303 0.331 RESID 21 (A): H 7.500 7.500 8.157 -0.657 RESID 22 (F): N 117.219 117.219 118.263 -1.044 RESID 22 (F): HA 3.994 3.994 4.298 -0.304 RESID 22 (F): CA 61.907 61.907 60.655 1.252 RESID 22 (F): CB 38.571 38.571 39.843 -1.272 RESID 22 (F): H 7.810 7.810 7.459 0.351 RESID 23 (N): N 115.600 115.600 119.020 -3.420 RESID 23 (N): HA 4.163 4.163 4.316 -0.153 RESID 23 (N): CA 56.264 56.264 56.509 -0.245 RESID 23 (N): CB 38.131 38.131 38.448 -0.317 RESID 23 (N): H 7.711 7.711 8.112 -0.401 RESID 24 (L): N 117.605 117.605 119.436 -1.831 RESID 24 (L): HA 3.999 3.999 4.116 -0.117 RESID 24 (L): CA 57.811 57.811 57.280 0.531 RESID 24 (L): CB 41.367 41.367 41.594 -0.227 RESID 24 (L): H 7.344 7.344 7.664 -0.320 RESID 25 (L): N 120.426 120.426 120.378 0.048 RESID 25 (L): HA 3.938 3.938 3.966 -0.028 RESID 25 (L): CA 57.863 57.863 57.357 0.506 RESID 25 (L): CB 41.479 41.479 41.578 -0.099 RESID 25 (L): H 7.036 7.036 7.314 -0.278 RESID 26 (V): N 119.676 119.676 119.330 0.346 RESID 26 (V): HA 2.857 2.857 2.701 0.156 RESID 26 (V): CA 65.821 65.821 66.490 -0.669 RESID 26 (V): CB 30.816 30.816 31.018 -0.202 RESID 26 (V): H 7.369 7.369 7.588 -0.219 RESID 27 (V): N 117.098 117.098 117.456 -0.358 RESID 27 (V): HA 3.542 3.542 3.615 -0.073 RESID 27 (V): CA 65.837 65.837 65.764 0.073 RESID 27 (V): CB 31.728 31.728 31.352 0.376 RESID 27 (V): H 7.816 7.816 7.613 0.203 RESID 28 (R): N 118.592 118.592 119.334 -0.742 RESID 28 (R): HA 3.838 3.838 4.009 -0.171 RESID 28 (R): CA 59.356 59.356 58.536 0.820 RESID 28 (R): CB 31.069 31.069 30.120 0.949 RESID 28 (R): H 7.491 7.491 7.379 0.112 RESID 29 (Y): N 112.635 112.635 115.920 -3.285 RESID 29 (Y): HA 4.945 4.945 4.828 0.117 RESID 29 (Y): CA 60.438 60.438 57.727 2.712 RESID 29 (Y): CB 40.619 40.619 40.042 0.577 RESID 29 (Y): H 7.675 7.675 7.457 0.218 RESID 30 (Q): N 123.043 123.043 121.256 1.787 RESID 30 (Q): HA 4.119 4.119 4.354 -0.235 RESID 30 (Q): CA 61.409 61.409 59.615 1.794 RESID 30 (Q): CB 26.933 26.933 28.198 -1.266 RESID 30 (Q): H 9.056 9.056 8.334 0.722 RESID 31 (H): N 118.704 118.704 116.389 2.315 RESID 31 (H): HA 4.435 4.435 4.594 -0.159 RESID 31 (H): CA 59.580 59.580 57.832 1.748 RESID 31 (H): CB 29.396 29.396 29.493 -0.097 RESID 31 (H): H 8.616 8.616 8.737 -0.121 RESID 32 (K): N 122.594 122.594 121.006 1.588 RESID 32 (K): HA 4.029 4.029 4.017 0.012 RESID 32 (K): CA 59.869 59.869 59.259 0.610 RESID 32 (K): CB 32.580 32.580 32.184 0.396 RESID 32 (K): H 7.848 7.848 6.918 0.930 RESID 33 (V): N 119.621 119.621 119.535 0.086 RESID 33 (V): HA 3.480 3.480 3.711 -0.231 RESID 33 (V): CA 66.671 66.671 64.424 2.247 RESID 33 (V): CB 31.142 31.142 31.145 -0.003 RESID 33 (V): H 8.653 8.653 8.439 0.214 RESID 34 (A): N 122.622 122.622 121.846 0.776 RESID 34 (A): HA 3.736 3.736 4.031 -0.295 RESID 34 (A): CA 55.762 55.762 55.107 0.655 RESID 34 (A): CB 17.681 17.681 18.225 -0.544 RESID 34 (A): H 8.498 8.498 7.749 0.749 RESID 35 (S): N 113.674 113.674 114.253 -0.579 RESID 35 (S): HA 4.040 4.040 4.319 -0.279 RESID 35 (S): CA 61.765 61.765 61.926 -0.161 RESID 35 (S): CB 62.766 62.766 63.131 -0.365 RESID 35 (S): H 7.897 7.897 7.617 0.280 RESID 36 (L): N 123.203 123.203 122.786 0.417 RESID 36 (L): HA 3.992 3.992 4.238 -0.246 RESID 36 (L): CA 57.863 57.863 57.395 0.467 RESID 36 (L): CB 42.718 42.718 41.847 0.871 RESID 36 (L): H 7.494 7.494 7.224 0.270 RESID 37 (V): N 114.122 114.122 115.739 -1.617 RESID 37 (V): HA 3.627 3.627 4.110 -0.483 RESID 37 (V): CA 65.879 65.879 65.138 0.741 RESID 37 (V): CB 31.214 31.214 30.454 0.760 RESID 37 (V): H 8.530 8.530 8.283 0.247 RESID 38 (S): N 116.259 116.259 116.978 -0.719 RESID 38 (S): HA 4.276 4.276 4.350 -0.074 RESID 38 (S): CA 60.898 60.898 61.090 -0.192 RESID 38 (S): CB 63.143 63.143 63.022 0.121 RESID 38 (S): H 8.136 8.136 7.626 0.510 RESID 39 (R): N 119.029 119.029 118.619 0.410 RESID 39 (R): HA 3.995 3.995 3.972 0.023 RESID 39 (R): CA 57.640 57.640 57.661 -0.021 RESID 39 (R): CB 29.719 29.719 30.070 -0.351 RESID 39 (R): H 7.310 7.310 7.220 0.090 RESID 40 (Y): N 114.123 114.123 115.496 -1.373 RESID 40 (Y): HA 4.472 4.472 4.706 -0.234 RESID 40 (Y): CA 59.298 59.298 58.111 1.187 RESID 40 (Y): CB 42.809 42.809 41.281 1.528 RESID 40 (Y): H 7.786 7.786 7.761 0.025 RESID 41 (V): N 112.721 112.721 113.911 -1.190 RESID 41 (V): HA 4.853 4.853 4.764 0.089 RESID 41 (V): CA 57.942 57.942 58.387 -0.445 RESID 41 (V): CB 33.171 33.171 34.203 -1.032 RESID 41 (V): H 7.388 7.388 7.842 -0.454 RESID 42 (P): HA 4.415 4.415 4.734 -0.319 RESID 42 (P): CA 62.645 62.645 62.631 0.014 RESID 42 (P): CB 32.603 32.603 32.771 -0.168 RESID 43 (S): N 116.784 116.784 115.657 1.127 RESID 43 (S): HA 4.009 4.009 4.186 -0.177 RESID 43 (S): CA 62.098 62.098 60.184 1.914 RESID 43 (S): CB 62.862 62.862 62.678 0.184 RESID 43 (S): H 8.602 8.602 8.462 0.140 RESID 44 (G): N 107.756 107.756 108.994 -1.238 RESID 44 (G): CA 46.503 46.503 45.679 0.824 RESID 44 (G): H 8.812 8.812 8.210 0.602 RESID 45 (D): N 117.822 117.822 119.712 -1.890 RESID 45 (D): HA 4.875 4.875 4.863 0.012 RESID 45 (D): CA 54.770 54.770 53.746 1.024 RESID 45 (D): CB 42.593 42.593 42.364 0.229 RESID 45 (D): H 7.764 7.764 8.081 -0.317 RESID 46 (V): N 119.385 119.385 121.869 -2.484 RESID 46 (V): HA 3.233 3.233 3.720 -0.487 RESID 46 (V): CA 68.546 68.546 68.526 0.020 RESID 46 (V): CB 29.851 29.851 29.338 0.513 RESID 46 (V): H 7.148 7.148 7.496 -0.348 RESID 47 (P): HA 4.113 4.113 4.245 -0.132 RESID 47 (P): CA 66.527 66.527 65.981 0.546 RESID 47 (P): CB 28.496 28.496 31.168 -2.672 RESID 48 (D): N 116.654 116.654 119.318 -2.664 RESID 48 (D): HA 4.384 4.384 4.538 -0.154 RESID 48 (D): CA 57.268 57.268 57.185 0.083 RESID 48 (D): CB 40.657 40.657 40.806 -0.149 RESID 48 (D): H 7.473 7.473 7.592 -0.119 RESID 49 (V): N 121.848 121.848 120.471 1.377 RESID 49 (V): HA 3.364 3.364 3.675 -0.311 RESID 49 (V): CA 66.354 66.354 65.536 0.818 RESID 49 (V): CB 30.961 30.961 31.559 -0.598 RESID 49 (V): H 7.600 7.600 7.831 -0.231 RESID 50 (V): N 119.961 119.961 120.119 -0.158 RESID 50 (V): HA 3.176 3.176 3.514 -0.338 RESID 50 (V): CA 67.270 67.270 66.509 0.761 RESID 50 (V): CB 31.662 31.662 31.550 0.112 RESID 50 (V): H 8.567 8.567 8.379 0.188 RESID 51 (Q): N 116.203 116.203 119.016 -2.813 RESID 51 (Q): HA 4.204 4.204 4.170 0.034 RESID 51 (Q): CA 59.334 59.334 59.034 0.300 RESID 51 (Q): CB 28.717 28.717 28.607 0.110 RESID 51 (Q): H 7.802 7.802 7.589 0.213 RESID 52 (E): N 119.616 119.616 120.111 -0.495 RESID 52 (E): HA 4.085 4.085 4.213 -0.128 RESID 52 (E): CA 59.267 59.267 58.096 1.171 RESID 52 (E): CB 29.178 29.178 29.309 -0.131 RESID 52 (E): H 7.880 7.880 7.772 0.108 RESID 53 (A): N 120.964 120.964 122.471 -1.507 RESID 53 (A): HA 3.713 3.713 4.068 -0.355 RESID 53 (A): CA 55.176 55.176 54.549 0.627 RESID 53 (A): CB 16.573 16.573 18.100 -1.527 RESID 53 (A): H 8.381 8.381 7.425 0.956 RESID 54 (F): N 113.370 113.370 116.736 -3.366 RESID 54 (F): HA 4.329 4.329 4.587 -0.258 RESID 54 (F): CA 63.496 63.496 60.848 2.648 RESID 54 (F): CB 39.097 39.097 39.238 -0.141 RESID 54 (F): H 7.942 7.942 7.696 0.246 RESID 55 (I): N 121.983 121.983 120.450 1.533 RESID 55 (I): HA 3.946 3.946 3.927 0.019 RESID 55 (I): CA 64.969 64.969 63.431 1.538 RESID 55 (I): CB 37.589 37.589 37.684 -0.095 RESID 55 (I): H 8.373 8.373 7.789 0.584 RESID 56 (K): N 120.661 120.661 120.930 -0.269 RESID 56 (K): HA 3.860 3.860 4.128 -0.268 RESID 56 (K): CA 59.835 59.835 58.356 1.478 RESID 56 (K): CB 31.904 31.904 31.909 -0.005 RESID 56 (K): H 8.318 8.318 8.368 -0.050 RESID 57 (A): N 119.884 119.884 121.874 -1.990 RESID 57 (A): HA 3.784 3.784 4.238 -0.454 RESID 57 (A): CA 54.552 54.552 54.688 -0.136 RESID 57 (A): CB 18.251 18.251 18.496 -0.245 RESID 57 (A): H 7.937 7.937 7.510 0.427 RESID 58 (Y): N 116.541 116.541 119.801 -3.260 RESID 58 (Y): HA 3.549 3.549 3.766 -0.217 RESID 58 (Y): CA 61.528 61.528 61.236 0.292 RESID 58 (Y): CB 37.885 37.885 38.500 -0.615 RESID 58 (Y): H 8.404 8.404 8.217 0.187 RESID 59 (R): N 116.321 116.321 116.717 -0.396 RESID 59 (R): HA 3.791 3.791 4.195 -0.404 RESID 59 (R): CA 58.500 58.500 57.102 1.398 RESID 59 (R): CB 30.268 30.268 30.295 -0.027 RESID 59 (R): H 8.404 8.404 7.798 0.606 RESID 60 (A): N 118.867 118.867 120.618 -1.751 RESID 60 (A): HA 4.879 4.879 4.549 0.330 RESID 60 (A): CA 51.372 51.372 52.084 -0.712 RESID 60 (A): CB 20.539 20.539 19.802 0.737 RESID 60 (A): H 7.630 7.630 7.481 0.149 RESID 61 (L): N 124.902 124.902 120.853 4.049 RESID 61 (L): HA 4.094 4.094 4.135 -0.041 RESID 61 (L): CA 58.442 58.442 57.330 1.112 RESID 61 (L): CB 42.290 42.290 42.132 0.158 RESID 61 (L): H 7.598 7.598 8.145 -0.547 RESID 62 (D): N 117.094 117.094 118.688 -1.594 RESID 62 (D): HA 4.345 4.345 4.517 -0.172 RESID 62 (D): CA 56.690 56.690 55.845 0.845 RESID 62 (D): CB 39.812 39.812 40.611 -0.799 RESID 62 (D): H 8.686 8.686 8.816 -0.130 RESID 63 (S): N 112.854 112.854 115.016 -2.162 RESID 63 (S): HA 4.554 4.554 4.534 0.020 RESID 63 (S): CA 58.052 58.052 57.233 0.819 RESID 63 (S): CB 64.719 64.719 64.403 0.317 RESID 63 (S): H 7.969 7.969 7.456 0.513 RESID 64 (F): N 125.623 125.623 123.943 1.680 RESID 64 (F): HA 4.238 4.238 4.005 0.233 RESID 64 (F): CA 56.826 56.826 58.548 -1.722 RESID 64 (F): CB 38.210 38.210 39.456 -1.246 RESID 64 (F): H 7.383 7.383 7.340 0.043 RESID 65 (R): N 133.273 133.273 124.492 8.781 RESID 65 (R): HA 3.861 3.861 4.124 -0.263 RESID 65 (R): CA 57.826 57.826 55.638 2.188 RESID 65 (R): CB 31.054 31.054 30.637 0.417 RESID 65 (R): H 10.968 10.968 7.890 3.078 RESID 66 (G): N 103.283 103.283 107.759 -4.476 RESID 66 (G): CA 46.309 46.309 44.935 1.374 RESID 66 (G): H 5.673 5.673 6.281 -0.608 RESID 67 (D): N 120.001 120.001 118.521 1.480 RESID 67 (D): HA 4.551 4.551 4.449 0.102 RESID 67 (D): CA 55.488 55.488 55.055 0.433 RESID 67 (D): CB 40.655 40.655 41.065 -0.410 RESID 67 (D): H 7.960 7.960 8.247 -0.287 RESID 68 (S): N 110.787 110.787 111.684 -0.897 RESID 68 (S): HA 4.633 4.633 4.669 -0.036 RESID 68 (S): CA 56.762 56.762 57.131 -0.369 RESID 68 (S): CB 67.439 67.439 64.655 2.784 RESID 68 (S): H 7.692 7.692 7.374 0.318 RESID 69 (A): N 122.464 122.464 123.688 -1.224 RESID 69 (A): HA 4.692 4.692 4.440 0.252 RESID 69 (A): CA 52.674 52.674 52.602 0.072 RESID 69 (A): CB 18.751 18.751 19.651 -0.900 RESID 69 (A): H 9.726 9.726 8.728 0.998 RESID 70 (F): N 127.188 127.188 123.142 4.046 RESID 70 (F): HA 4.085 4.085 4.141 -0.056 RESID 70 (F): CA 62.108 62.108 61.380 0.728 RESID 70 (F): CB 39.054 39.054 39.725 -0.671 RESID 70 (F): H 9.774 9.774 8.663 1.111 RESID 71 (Y): N 117.533 117.533 118.006 -0.473 RESID 71 (Y): HA 3.449 3.449 3.850 -0.401 RESID 71 (Y): CA 61.684 61.684 61.674 0.010 RESID 71 (Y): CB 37.072 37.072 38.157 -1.085 RESID 71 (Y): H 9.720 9.720 8.735 0.985 RESID 72 (T): N 114.574 114.574 116.456 -1.882 RESID 72 (T): HA 5.436 5.436 4.003 1.433 RESID 72 (T): CA 63.426 63.426 67.416 -3.990 RESID 72 (T): CB 68.762 68.762 68.368 0.394 RESID 72 (T): H 6.675 6.675 7.809 -1.134 RESID 73 (W): N 123.561 123.561 122.476 1.085 RESID 73 (W): HA 3.956 3.956 4.573 -0.617 RESID 73 (W): CA 62.112 62.112 60.071 2.041 RESID 73 (W): CB 28.971 28.971 29.586 -0.615 RESID 73 (W): H 6.924 6.924 7.306 -0.382 RESID 74 (L): N 118.760 118.760 121.381 -2.621 RESID 74 (L): HA 2.960 2.960 3.381 -0.421 RESID 74 (L): CA 57.105 57.105 57.072 0.033 RESID 74 (L): CB 41.503 41.503 41.388 0.115 RESID 74 (L): H 7.903 7.903 7.946 -0.043 RESID 75 (Y): N 119.616 119.616 118.909 0.707 RESID 75 (Y): HA 2.928 2.928 3.763 -0.835 RESID 75 (Y): CA 60.187 60.187 61.600 -1.413 RESID 75 (Y): CB 37.987 37.987 38.104 -0.117 RESID 75 (Y): H 8.717 8.717 7.945 0.772 RESID 76 (R): N 116.789 116.789 117.409 -0.620 RESID 76 (R): HA 3.634 3.634 4.054 -0.420 RESID 76 (R): CA 56.003 56.003 57.827 -1.824 RESID 76 (R): CB 27.476 27.476 29.494 -2.018 RESID 76 (R): H 6.809 6.809 7.474 -0.665 RESID 77 (I): N 117.721 117.721 119.395 -1.674 RESID 77 (I): HA 2.853 2.853 3.598 -0.745 RESID 77 (I): CA 65.599 65.599 64.535 1.063 RESID 77 (I): CB 36.937 36.937 37.131 -0.194 RESID 77 (I): H 7.316 7.316 7.250 0.066 RESID 78 (A): N 125.528 125.528 123.273 2.255 RESID 78 (A): HA 3.369 3.369 3.852 -0.483 RESID 78 (A): CA 55.876 55.876 54.835 1.041 RESID 78 (A): CB 17.833 17.833 18.142 -0.309 RESID 78 (A): H 8.788 8.788 7.535 1.253 RESID 79 (V): N 117.392 117.392 117.860 -0.468 RESID 79 (V): HA 2.819 2.819 3.515 -0.697 RESID 79 (V): CA 67.174 67.174 64.905 2.269 RESID 79 (V): CB 31.642 31.642 32.086 -0.444 RESID 79 (V): H 8.046 8.046 7.570 0.476 RESID 80 (N): N 117.152 117.152 116.879 0.273 RESID 80 (N): HA 4.368 4.368 4.519 -0.151 RESID 80 (N): CA 55.630 55.630 55.130 0.500 RESID 80 (N): CB 36.752 36.752 38.106 -1.354 RESID 80 (N): H 8.146 8.146 7.741 0.405 RESID 81 (T): N 119.140 119.140 117.890 1.250 RESID 81 (T): HA 3.795 3.795 4.089 -0.294 RESID 81 (T): CA 67.441 67.441 66.438 1.003 RESID 81 (T): CB 68.102 68.102 68.630 -0.528 RESID 81 (T): H 8.320 8.320 8.043 0.277 RESID 82 (A): N 124.957 124.957 123.100 1.857 RESID 82 (A): HA 3.789 3.789 4.054 -0.265 RESID 82 (A): CA 55.415 55.415 54.725 0.690 RESID 82 (A): CB 18.020 18.020 18.223 -0.203 RESID 82 (A): H 8.037 8.037 7.690 0.347 RESID 83 (K): N 116.190 116.190 117.497 -1.307 RESID 83 (K): HA 3.815 3.815 4.029 -0.214 RESID 83 (K): CA 60.160 60.160 58.866 1.294 RESID 83 (K): CB 32.312 32.312 32.483 -0.172 RESID 83 (K): H 8.314 8.314 7.657 0.657 RESID 84 (N): N 117.083 117.083 117.641 -0.558 RESID 84 (N): HA 4.486 4.486 4.516 -0.030 RESID 84 (N): CA 55.213 55.213 55.071 0.142 RESID 84 (N): CB 38.461 38.461 38.244 0.217 RESID 84 (N): H 8.004 8.004 7.956 0.048 RESID 85 (Y): N 122.935 122.935 121.260 1.675 RESID 85 (Y): HA 4.147 4.147 4.246 -0.099 RESID 85 (Y): CA 61.408 61.408 61.490 -0.082 RESID 85 (Y): CB 38.428 38.428 38.707 -0.279 RESID 85 (Y): H 7.935 7.935 7.517 0.418 RESID 86 (L): N 119.119 119.119 117.790 1.329 RESID 86 (L): HA 3.998 3.998 4.026 -0.028 RESID 86 (L): CA 57.647 57.647 57.242 0.405 RESID 86 (L): CB 41.906 41.906 41.979 -0.073 RESID 86 (L): H 7.810 7.810 7.396 0.414 RESID 87 (V): N 118.991 118.991 114.622 4.369 RESID 87 (V): HA 3.806 3.806 3.902 -0.096 RESID 87 (V): CA 64.989 64.989 64.434 0.555 RESID 87 (V): CB 32.126 32.126 30.344 1.782 RESID 87 (V): H 7.701 7.701 7.406 0.295 RESID 88 (A): N 123.643 123.643 123.317 0.326 RESID 88 (A): HA 4.088 4.088 4.113 -0.025 RESID 88 (A): CA 54.188 54.188 54.595 -0.407 RESID 88 (A): CB 18.460 18.460 18.350 0.110 RESID 88 (A): H 7.978 7.978 7.600 0.378 RESID 89 (Q): N 116.659 116.659 117.179 -0.520 RESID 89 (Q): HA 4.024 4.024 4.199 -0.175 RESID 89 (Q): CA 56.818 56.818 56.141 0.677 RESID 89 (Q): CB 28.776 28.776 29.000 -0.224 RESID 89 (Q): H 7.974 7.974 7.461 0.513 RESID 90 (G): N 107.464 107.464 106.770 0.694 RESID 90 (G): CA 45.782 45.782 45.034 0.748 RESID 90 (G): H 7.967 7.967 7.793 0.174 RESID 91 (R): N 119.736 119.736 117.333 2.403 RESID 91 (R): HA 4.299 4.299 4.878 -0.579 RESID 91 (R): CA 56.216 56.216 54.144 2.072 RESID 91 (R): CB 30.805 30.805 33.141 -2.336 RESID 91 (R): H 7.824 7.824 7.196 0.628 RESID 92 (R): N 120.592 120.592 117.769 2.823 RESID 92 (R): HA 4.270 4.270 4.089 0.181 RESID 92 (R): CA 56.451 56.451 57.668 -1.217 RESID 92 (R): CB 30.658 30.658 29.412 1.246 RESID 92 (R): H 8.038 8.038 8.720 -0.682 RESID 93 (L): N 122.274 122.274 118.544 3.730 RESID 93 (L): HA 4.258 4.258 4.458 -0.200 RESID 93 (L): CA 55.463 55.463 54.840 0.623 RESID 93 (L): CB 42.203 42.203 42.230 -0.027 RESID 93 (L): H 8.147 8.147 7.579 0.568 RESID 94 (E): N 120.794 120.794 117.791 3.003 RESID 94 (E): HA 4.249 4.249 4.424 -0.175 RESID 94 (E): CA 56.557 56.557 56.185 0.372 RESID 94 (E): CB 30.103 30.103 30.454 -0.351 RESID 94 (E): H 8.241 8.241 8.085 0.156 RESID 95 (L): N 122.290 122.290 119.881 2.409 RESID 95 (L): HA 4.312 4.312 4.790 -0.478 RESID 95 (L): CA 55.080 55.080 54.739 0.341 RESID 95 (L): CB 42.130 42.130 44.078 -1.948 RESID 95 (L): H 8.068 8.068 8.063 0.005 N HA C CA CB H RESID 5 (L): -0.193 0.091 ----- -0.753 1.862 -0.158 RESID 6 (T): -0.097 0.012 ----- -0.333 -0.004 -0.031 RESID 7 (D): 1.549 -0.087 ----- 0.470 -0.722 -0.091 RESID 8 (Q): -3.122 -0.191 ----- 1.030 -0.653 0.951 RESID 9 (V): 0.231 -0.422 ----- 2.188 -0.436 -0.001 RESID 10 (L): -1.154 -0.266 ----- 0.637 -0.416 -0.186 RESID 11 (V): 0.248 -0.176 ----- 0.930 0.248 1.189 RESID 12 (E): -0.573 0.089 ----- 0.476 -0.660 0.251 RESID 13 (R): -2.495 -0.114 ----- 0.921 -2.462 0.396 RESID 14 (V): 2.000 -0.362 ----- 0.810 -0.328 0.936 RESID 15 (Q): 1.618 -0.016 ----- 0.447 -0.446 0.865 RESID 16 (K): -1.079 0.069 ----- 0.047 -0.198 0.046 RESID 17 (G): -1.033 ----- ----- 0.655 ----- 0.145 RESID 18 (D): -0.074 0.066 ----- -0.936 -0.590 0.654 RESID 19 (Q): -0.889 -0.200 ----- 0.749 -0.287 -0.320 RESID 20 (K): -0.013 -0.061 ----- 0.416 -0.407 0.064 RESID 21 (A): -0.518 -0.144 ----- -0.439 0.331 -0.657 RESID 22 (F): -1.044 -0.304 ----- 1.252 -1.272 0.351 RESID 23 (N): -3.420 -0.153 ----- -0.245 -0.317 -0.401 RESID 24 (L): -1.831 -0.117 ----- 0.531 -0.227 -0.320 RESID 25 (L): 0.048 -0.028 ----- 0.506 -0.099 -0.278 RESID 26 (V): 0.346 0.156 ----- -0.669 -0.202 -0.219 RESID 27 (V): -0.358 -0.073 ----- 0.073 0.376 0.203 RESID 28 (R): -0.742 -0.171 ----- 0.820 0.949 0.112 RESID 29 (Y): -3.285 0.117 ----- 2.712 0.577 0.218 RESID 30 (Q): 1.787 -0.235 ----- 1.794 -1.266 0.722 RESID 31 (H): 2.315 -0.159 ----- 1.748 -0.097 -0.121 RESID 32 (K): 1.588 0.012 ----- 0.610 0.396 0.930 RESID 33 (V): 0.086 -0.231 ----- 2.247 -0.003 0.214 RESID 34 (A): 0.776 -0.295 ----- 0.655 -0.544 0.749 RESID 35 (S): -0.579 -0.279 ----- -0.161 -0.365 0.280 RESID 36 (L): 0.417 -0.246 ----- 0.467 0.871 0.270 RESID 37 (V): -1.617 -0.483 ----- 0.741 0.760 0.247 RESID 38 (S): -0.719 -0.074 ----- -0.192 0.121 0.510 RESID 39 (R): 0.410 0.023 ----- -0.021 -0.351 0.090 RESID 40 (Y): -1.373 -0.234 ----- 1.187 1.528 0.025 RESID 41 (V): -1.190 0.089 ----- -0.445 -1.032 -0.454 RESID 42 (P): ----- -0.319 ----- 0.014 -0.168 ----- RESID 43 (S): 1.127 -0.177 ----- 1.914 0.184 0.140 RESID 44 (G): -1.238 ----- ----- 0.824 ----- 0.602 RESID 45 (D): -1.890 0.012 ----- 1.024 0.229 -0.317 RESID 46 (V): -2.484 -0.487 ----- 0.020 0.513 -0.348 RESID 47 (P): ----- -0.132 ----- 0.546 -2.672 ----- RESID 48 (D): -2.664 -0.154 ----- 0.083 -0.149 -0.119 RESID 49 (V): 1.377 -0.311 ----- 0.818 -0.598 -0.231 RESID 50 (V): -0.158 -0.338 ----- 0.761 0.112 0.188 RESID 51 (Q): -2.813 0.034 ----- 0.300 0.110 0.213 RESID 52 (E): -0.495 -0.128 ----- 1.171 -0.131 0.108 RESID 53 (A): -1.507 -0.355 ----- 0.627 -1.527 0.956 RESID 54 (F): -3.366 -0.258 ----- 2.648 -0.141 0.246 RESID 55 (I): 1.533 0.019 ----- 1.538 -0.095 0.584 RESID 56 (K): -0.269 -0.268 ----- 1.478 -0.005 -0.050 RESID 57 (A): -1.990 -0.454 ----- -0.136 -0.245 0.427 RESID 58 (Y): -3.260 -0.217 ----- 0.292 -0.615 0.187 RESID 59 (R): -0.396 -0.404 ----- 1.398 -0.027 0.606 RESID 60 (A): -1.751 0.330 ----- -0.712 0.737 0.149 RESID 61 (L): 4.049 -0.041 ----- 1.112 0.158 -0.547 RESID 62 (D): -1.594 -0.172 ----- 0.845 -0.799 -0.130 RESID 63 (S): -2.162 0.020 ----- 0.819 0.317 0.513 RESID 64 (F): 1.680 0.233 ----- -1.722 -1.246 0.043 RESID 65 (R): 8.781 -0.263 ----- 2.188 0.417 3.078 RESID 66 (G): -4.476 ----- ----- 1.374 ----- -0.608 RESID 67 (D): 1.480 0.102 ----- 0.433 -0.410 -0.287 RESID 68 (S): -0.897 -0.036 ----- -0.369 2.784 0.318 RESID 69 (A): -1.224 0.252 ----- 0.072 -0.900 0.998 RESID 70 (F): 4.046 -0.056 ----- 0.728 -0.671 1.111 RESID 71 (Y): -0.473 -0.401 ----- 0.010 -1.085 0.985 RESID 72 (T): -1.882 1.433 ----- -3.990 0.394 -1.134 RESID 73 (W): 1.085 -0.617 ----- 2.041 -0.615 -0.382 RESID 74 (L): -2.621 -0.421 ----- 0.033 0.115 -0.043 RESID 75 (Y): 0.707 -0.835 ----- -1.413 -0.117 0.772 RESID 76 (R): -0.620 -0.420 ----- -1.824 -2.018 -0.665 RESID 77 (I): -1.674 -0.745 ----- 1.063 -0.194 0.066 RESID 78 (A): 2.255 -0.483 ----- 1.041 -0.309 1.253 RESID 79 (V): -0.468 -0.697 ----- 2.269 -0.444 0.476 RESID 80 (N): 0.273 -0.151 ----- 0.500 -1.354 0.405 RESID 81 (T): 1.250 -0.294 ----- 1.003 -0.528 0.277 RESID 82 (A): 1.857 -0.265 ----- 0.690 -0.203 0.347 RESID 83 (K): -1.307 -0.214 ----- 1.294 -0.172 0.657 RESID 84 (N): -0.558 -0.030 ----- 0.142 0.217 0.048 RESID 85 (Y): 1.675 -0.099 ----- -0.082 -0.279 0.418 RESID 86 (L): 1.329 -0.028 ----- 0.405 -0.073 0.414 RESID 87 (V): 4.369 -0.096 ----- 0.555 1.782 0.295 RESID 88 (A): 0.326 -0.025 ----- -0.407 0.110 0.378 RESID 89 (Q): -0.520 -0.175 ----- 0.677 -0.224 0.513 RESID 90 (G): 0.694 ----- ----- 0.748 ----- 0.174 RESID 91 (R): 2.403 -0.579 ----- 2.072 -2.336 0.628 RESID 92 (R): 2.823 0.181 ----- -1.217 1.246 -0.682 RESID 93 (L): 3.730 -0.200 ----- 0.623 -0.027 0.568 RESID 94 (E): 3.003 -0.175 ----- 0.372 -0.351 0.156 RESID 95 (L): 2.409 -0.478 ----- 0.341 -1.948 0.005 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 90 Average Difference: 0.021 +/- 2.082 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: 0.130 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 92 Average Difference: -0.534 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 88 Average Difference: 0.226 +/- 0.866 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 90 Average Difference: -0.236 +/- 0.553 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.812 2.036 RESID 4 (Q): HA 4.307 4.307 4.536 -0.229 RESID 4 (Q): CA 55.724 55.724 54.951 0.773 RESID 4 (Q): CB 29.297 29.297 29.726 -0.429 RESID 4 (Q): H 8.500 8.500 8.417 0.083 RESID 5 (L): N 124.347 124.347 125.437 -1.090 RESID 5 (L): HA 4.548 4.548 4.540 0.008 RESID 5 (L): CA 53.785 53.785 53.719 0.065 RESID 5 (L): CB 41.886 41.886 40.362 1.524 RESID 5 (L): H 8.565 8.565 8.482 0.083 RESID 6 (T): N 114.442 114.442 114.351 0.091 RESID 6 (T): HA 4.353 4.353 4.229 0.124 RESID 6 (T): CA 61.195 61.195 62.207 -1.012 RESID 6 (T): CB 70.541 70.541 70.355 0.186 RESID 6 (T): H 7.950 7.950 7.742 0.208 RESID 7 (D): N 120.959 120.959 119.739 1.220 RESID 7 (D): HA 4.197 4.197 4.304 -0.107 RESID 7 (D): CA 57.820 57.820 57.228 0.591 RESID 7 (D): CB 39.621 39.621 40.142 -0.521 RESID 7 (D): H 9.008 9.008 9.029 -0.021 RESID 8 (Q): N 116.649 116.649 119.513 -2.864 RESID 8 (Q): HA 4.012 4.012 4.210 -0.198 RESID 8 (Q): CA 59.746 59.746 58.558 1.188 RESID 8 (Q): CB 28.188 28.188 28.861 -0.673 RESID 8 (Q): H 8.561 8.561 7.515 1.046 RESID 9 (V): N 120.579 120.579 120.452 0.127 RESID 9 (V): HA 3.760 3.760 4.165 -0.405 RESID 9 (V): CA 66.108 66.108 63.788 2.320 RESID 9 (V): CB 31.558 31.558 32.130 -0.572 RESID 9 (V): H 7.450 7.450 7.425 0.025 RESID 10 (L): N 119.806 119.806 120.837 -1.031 RESID 10 (L): HA 3.917 3.917 4.129 -0.212 RESID 10 (L): CA 58.415 58.415 57.775 0.640 RESID 10 (L): CB 41.299 41.299 41.897 -0.598 RESID 10 (L): H 7.865 7.865 8.255 -0.390 RESID 11 (V): N 119.041 119.041 118.687 0.354 RESID 11 (V): HA 3.280 3.280 3.405 -0.125 RESID 11 (V): CA 67.631 67.631 66.325 1.306 RESID 11 (V): CB 31.723 31.723 31.526 0.197 RESID 11 (V): H 8.734 8.734 7.471 1.263 RESID 12 (E): N 119.018 119.018 119.342 -0.324 RESID 12 (E): HA 4.110 4.110 4.049 0.061 RESID 12 (E): CA 59.514 59.514 58.973 0.541 RESID 12 (E): CB 28.603 28.603 29.257 -0.654 RESID 12 (E): H 7.802 7.802 7.611 0.191 RESID 13 (R): N 117.242 117.242 119.825 -2.583 RESID 13 (R): HA 4.011 4.011 4.141 -0.130 RESID 13 (R): CA 60.016 60.016 59.120 0.896 RESID 13 (R): CB 27.737 27.737 30.220 -2.482 RESID 13 (R): H 8.107 8.107 7.847 0.260 RESID 14 (V): N 121.430 121.430 119.477 1.953 RESID 14 (V): HA 3.767 3.767 4.156 -0.389 RESID 14 (V): CA 66.462 66.462 65.604 0.858 RESID 14 (V): CB 31.616 31.616 31.982 -0.366 RESID 14 (V): H 8.435 8.435 7.516 0.919 RESID 15 (Q): N 120.667 120.667 119.061 1.606 RESID 15 (Q): HA 4.088 4.088 4.083 0.005 RESID 15 (Q): CA 58.628 58.628 58.155 0.473 RESID 15 (Q): CB 27.995 27.995 28.351 -0.356 RESID 15 (Q): H 8.670 8.670 7.822 0.848 RESID 16 (K): N 116.797 116.797 118.621 -1.824 RESID 16 (K): HA 4.374 4.374 4.284 0.090 RESID 16 (K): CA 56.278 56.278 56.216 0.062 RESID 16 (K): CB 32.299 32.299 32.838 -0.539 RESID 16 (K): H 7.700 7.700 7.723 -0.023 RESID 17 (G): N 107.001 107.001 107.618 -0.617 RESID 17 (G): CA 45.608 45.608 44.873 0.735 RESID 17 (G): H 7.927 7.927 7.706 0.221 RESID 18 (D): N 121.666 121.666 121.884 -0.218 RESID 18 (D): HA 4.769 4.769 4.701 0.068 RESID 18 (D): CA 52.999 52.999 53.968 -0.969 RESID 18 (D): CB 40.814 40.814 41.316 -0.502 RESID 18 (D): H 8.255 8.255 7.623 0.632 RESID 19 (Q): N 124.874 124.874 125.691 -0.817 RESID 19 (Q): HA 4.150 4.150 4.356 -0.206 RESID 19 (Q): CA 58.922 58.922 58.124 0.798 RESID 19 (Q): CB 28.759 28.759 29.026 -0.267 RESID 19 (Q): H 8.392 8.392 8.683 -0.291 RESID 20 (K): N 119.006 119.006 118.987 0.019 RESID 20 (K): HA 4.118 4.118 4.171 -0.053 RESID 20 (K): CA 58.642 58.642 58.173 0.469 RESID 20 (K): CB 31.678 31.678 32.098 -0.420 RESID 20 (K): H 8.348 8.348 8.119 0.229 RESID 21 (A): N 121.687 121.687 121.686 0.001 RESID 21 (A): HA 4.010 4.010 4.177 -0.167 RESID 21 (A): CA 54.485 54.485 54.727 -0.242 RESID 21 (A): CB 18.634 18.634 18.169 0.465 RESID 21 (A): H 7.500 7.500 8.285 -0.785 RESID 22 (F): N 117.219 117.219 118.761 -1.542 RESID 22 (F): HA 3.994 3.994 4.237 -0.243 RESID 22 (F): CA 61.907 61.907 60.776 1.131 RESID 22 (F): CB 38.571 38.571 39.564 -0.993 RESID 22 (F): H 7.810 7.810 7.790 0.020 RESID 23 (N): N 115.600 115.600 119.030 -3.430 RESID 23 (N): HA 4.163 4.163 4.341 -0.178 RESID 23 (N): CA 56.264 56.264 56.462 -0.198 RESID 23 (N): CB 38.131 38.131 38.450 -0.320 RESID 23 (N): H 7.711 7.711 7.733 -0.022 RESID 24 (L): N 117.605 117.605 119.453 -1.848 RESID 24 (L): HA 3.999 3.999 4.126 -0.127 RESID 24 (L): CA 57.811 57.811 57.230 0.581 RESID 24 (L): CB 41.367 41.367 40.990 0.376 RESID 24 (L): H 7.344 7.344 7.614 -0.270 RESID 25 (L): N 120.426 120.426 120.454 -0.028 RESID 25 (L): HA 3.938 3.938 4.048 -0.110 RESID 25 (L): CA 57.863 57.863 57.171 0.692 RESID 25 (L): CB 41.479 41.479 41.629 -0.150 RESID 25 (L): H 7.036 7.036 7.294 -0.258 RESID 26 (V): N 119.676 119.676 119.512 0.164 RESID 26 (V): HA 2.857 2.857 2.790 0.067 RESID 26 (V): CA 65.821 65.821 66.518 -0.697 RESID 26 (V): CB 30.816 30.816 31.026 -0.210 RESID 26 (V): H 7.369 7.369 7.595 -0.226 RESID 27 (V): N 117.098 117.098 117.911 -0.813 RESID 27 (V): HA 3.542 3.542 3.603 -0.061 RESID 27 (V): CA 65.837 65.837 65.692 0.145 RESID 27 (V): CB 31.728 31.728 31.373 0.355 RESID 27 (V): H 7.816 7.816 7.675 0.141 RESID 28 (R): N 118.592 118.592 119.311 -0.719 RESID 28 (R): HA 3.838 3.838 3.993 -0.155 RESID 28 (R): CA 59.356 59.356 58.442 0.914 RESID 28 (R): CB 31.069 31.069 30.141 0.928 RESID 28 (R): H 7.491 7.491 7.390 0.101 RESID 29 (Y): N 112.635 112.635 116.206 -3.571 RESID 29 (Y): HA 4.945 4.945 4.879 0.066 RESID 29 (Y): CA 60.438 60.438 57.995 2.443 RESID 29 (Y): CB 40.619 40.619 40.430 0.189 RESID 29 (Y): H 7.675 7.675 7.503 0.172 RESID 30 (Q): N 123.043 123.043 121.494 1.549 RESID 30 (Q): HA 4.119 4.119 4.405 -0.286 RESID 30 (Q): CA 61.409 61.409 59.679 1.730 RESID 30 (Q): CB 26.933 26.933 28.066 -1.133 RESID 30 (Q): H 9.056 9.056 8.283 0.773 RESID 31 (H): N 118.704 118.704 119.125 -0.421 RESID 31 (H): HA 4.435 4.435 4.545 -0.110 RESID 31 (H): CA 59.580 59.580 58.529 1.052 RESID 31 (H): CB 29.396 29.396 30.186 -0.790 RESID 31 (H): H 8.616 8.616 8.586 0.030 RESID 32 (K): N 122.594 122.594 120.077 2.517 RESID 32 (K): HA 4.029 4.029 4.141 -0.112 RESID 32 (K): CA 59.869 59.869 59.316 0.553 RESID 32 (K): CB 32.580 32.580 32.517 0.063 RESID 32 (K): H 7.848 7.848 7.620 0.228 RESID 33 (V): N 119.621 119.621 119.579 0.042 RESID 33 (V): HA 3.480 3.480 3.903 -0.423 RESID 33 (V): CA 66.671 66.671 64.403 2.268 RESID 33 (V): CB 31.142 31.142 31.960 -0.819 RESID 33 (V): H 8.653 8.653 8.682 -0.029 RESID 34 (A): N 122.622 122.622 121.327 1.295 RESID 34 (A): HA 3.736 3.736 4.084 -0.348 RESID 34 (A): CA 55.762 55.762 54.979 0.783 RESID 34 (A): CB 17.681 17.681 18.129 -0.448 RESID 34 (A): H 8.498 8.498 7.726 0.772 RESID 35 (S): N 113.674 113.674 114.127 -0.453 RESID 35 (S): HA 4.040 4.040 4.212 -0.172 RESID 35 (S): CA 61.765 61.765 61.364 0.401 RESID 35 (S): CB 62.766 62.766 63.169 -0.403 RESID 35 (S): H 7.897 7.897 7.497 0.400 RESID 36 (L): N 123.203 123.203 121.725 1.478 RESID 36 (L): HA 3.992 3.992 4.270 -0.278 RESID 36 (L): CA 57.863 57.863 57.142 0.721 RESID 36 (L): CB 42.718 42.718 42.157 0.561 RESID 36 (L): H 7.494 7.494 7.167 0.327 RESID 37 (V): N 114.122 114.122 114.931 -0.809 RESID 37 (V): HA 3.627 3.627 3.970 -0.343 RESID 37 (V): CA 65.879 65.879 65.472 0.407 RESID 37 (V): CB 31.214 31.214 31.013 0.201 RESID 37 (V): H 8.530 8.530 8.328 0.202 RESID 38 (S): N 116.259 116.259 115.745 0.514 RESID 38 (S): HA 4.276 4.276 4.289 -0.013 RESID 38 (S): CA 60.898 60.898 60.011 0.887 RESID 38 (S): CB 63.143 63.143 62.868 0.275 RESID 38 (S): H 8.136 8.136 7.654 0.482 RESID 39 (R): N 119.029 119.029 118.266 0.763 RESID 39 (R): HA 3.995 3.995 3.953 0.042 RESID 39 (R): CA 57.640 57.640 57.467 0.173 RESID 39 (R): CB 29.719 29.719 30.163 -0.444 RESID 39 (R): H 7.310 7.310 7.282 0.028 RESID 40 (Y): N 114.123 114.123 115.441 -1.318 RESID 40 (Y): HA 4.472 4.472 4.699 -0.227 RESID 40 (Y): CA 59.298 59.298 57.995 1.303 RESID 40 (Y): CB 42.809 42.809 41.103 1.706 RESID 40 (Y): H 7.786 7.786 7.760 0.026 RESID 41 (V): N 112.721 112.721 113.596 -0.875 RESID 41 (V): HA 4.853 4.853 4.754 0.099 RESID 41 (V): CA 57.942 57.942 58.327 -0.385 RESID 41 (V): CB 33.171 33.171 34.044 -0.873 RESID 41 (V): H 7.388 7.388 7.570 -0.182 RESID 42 (P): HA 4.415 4.415 4.583 -0.168 RESID 42 (P): CA 62.645 62.645 63.197 -0.552 RESID 42 (P): CB 32.603 32.603 32.378 0.225 RESID 43 (S): N 116.784 116.784 116.971 -0.187 RESID 43 (S): HA 4.009 4.009 4.194 -0.185 RESID 43 (S): CA 62.098 62.098 60.191 1.907 RESID 43 (S): CB 62.862 62.862 62.790 0.072 RESID 43 (S): H 8.602 8.602 8.494 0.108 RESID 44 (G): N 107.756 107.756 109.013 -1.257 RESID 44 (G): CA 46.503 46.503 45.585 0.918 RESID 44 (G): H 8.812 8.812 8.236 0.576 RESID 45 (D): N 117.822 117.822 119.989 -2.167 RESID 45 (D): HA 4.875 4.875 4.858 0.017 RESID 45 (D): CA 54.770 54.770 53.848 0.922 RESID 45 (D): CB 42.593 42.593 42.448 0.145 RESID 45 (D): H 7.764 7.764 8.007 -0.243 RESID 46 (V): N 119.385 119.385 122.050 -2.665 RESID 46 (V): HA 3.233 3.233 3.711 -0.478 RESID 46 (V): CA 68.546 68.546 69.055 -0.509 RESID 46 (V): CB 29.851 29.851 29.812 0.039 RESID 46 (V): H 7.148 7.148 7.420 -0.272 RESID 47 (P): HA 4.113 4.113 4.273 -0.160 RESID 47 (P): CA 66.527 66.527 65.807 0.720 RESID 47 (P): CB 28.496 28.496 30.945 -2.449 RESID 48 (D): N 116.654 116.654 119.113 -2.459 RESID 48 (D): HA 4.384 4.384 4.526 -0.142 RESID 48 (D): CA 57.268 57.268 57.305 -0.037 RESID 48 (D): CB 40.657 40.657 40.642 0.015 RESID 48 (D): H 7.473 7.473 7.609 -0.136 RESID 49 (V): N 121.848 121.848 120.216 1.632 RESID 49 (V): HA 3.364 3.364 3.699 -0.335 RESID 49 (V): CA 66.354 66.354 65.325 1.029 RESID 49 (V): CB 30.961 30.961 31.593 -0.632 RESID 49 (V): H 7.600 7.600 7.614 -0.014 RESID 50 (V): N 119.961 119.961 120.328 -0.367 RESID 50 (V): HA 3.176 3.176 3.547 -0.371 RESID 50 (V): CA 67.270 67.270 66.750 0.520 RESID 50 (V): CB 31.662 31.662 31.601 0.061 RESID 50 (V): H 8.567 8.567 8.438 0.129 RESID 51 (Q): N 116.203 116.203 118.159 -1.956 RESID 51 (Q): HA 4.204 4.204 4.223 -0.019 RESID 51 (Q): CA 59.334 59.334 58.841 0.493 RESID 51 (Q): CB 28.717 28.717 28.545 0.172 RESID 51 (Q): H 7.802 7.802 7.752 0.050 RESID 52 (E): N 119.616 119.616 119.888 -0.272 RESID 52 (E): HA 4.085 4.085 4.220 -0.135 RESID 52 (E): CA 59.267 59.267 58.138 1.129 RESID 52 (E): CB 29.178 29.178 29.637 -0.459 RESID 52 (E): H 7.880 7.880 7.697 0.183 RESID 53 (A): N 120.964 120.964 122.222 -1.258 RESID 53 (A): HA 3.713 3.713 4.150 -0.437 RESID 53 (A): CA 55.176 55.176 54.287 0.889 RESID 53 (A): CB 16.573 16.573 18.452 -1.879 RESID 53 (A): H 8.381 8.381 7.427 0.954 RESID 54 (F): N 113.370 113.370 117.294 -3.924 RESID 54 (F): HA 4.329 4.329 4.575 -0.246 RESID 54 (F): CA 63.496 63.496 61.122 2.374 RESID 54 (F): CB 39.097 39.097 39.256 -0.159 RESID 54 (F): H 7.942 7.942 7.959 -0.017 RESID 55 (I): N 121.983 121.983 119.694 2.289 RESID 55 (I): HA 3.946 3.946 3.978 -0.032 RESID 55 (I): CA 64.969 64.969 62.834 2.135 RESID 55 (I): CB 37.589 37.589 37.521 0.068 RESID 55 (I): H 8.373 8.373 7.802 0.571 RESID 56 (K): N 120.661 120.661 120.785 -0.124 RESID 56 (K): HA 3.860 3.860 4.152 -0.292 RESID 56 (K): CA 59.835 59.835 58.505 1.330 RESID 56 (K): CB 31.904 31.904 31.992 -0.088 RESID 56 (K): H 8.318 8.318 7.713 0.605 RESID 57 (A): N 119.884 119.884 121.841 -1.957 RESID 57 (A): HA 3.784 3.784 4.272 -0.488 RESID 57 (A): CA 54.552 54.552 54.646 -0.094 RESID 57 (A): CB 18.251 18.251 18.544 -0.293 RESID 57 (A): H 7.937 7.937 7.532 0.405 RESID 58 (Y): N 116.541 116.541 119.852 -3.311 RESID 58 (Y): HA 3.549 3.549 3.658 -0.109 RESID 58 (Y): CA 61.528 61.528 61.088 0.440 RESID 58 (Y): CB 37.885 37.885 38.460 -0.575 RESID 58 (Y): H 8.404 8.404 8.098 0.306 RESID 59 (R): N 116.321 116.321 116.001 0.320 RESID 59 (R): HA 3.791 3.791 4.176 -0.385 RESID 59 (R): CA 58.500 58.500 56.765 1.735 RESID 59 (R): CB 30.268 30.268 30.473 -0.204 RESID 59 (R): H 8.404 8.404 7.744 0.660 RESID 60 (A): N 118.867 118.867 121.667 -2.800 RESID 60 (A): HA 4.879 4.879 4.584 0.295 RESID 60 (A): CA 51.372 51.372 52.053 -0.681 RESID 60 (A): CB 20.539 20.539 20.107 0.432 RESID 60 (A): H 7.630 7.630 7.824 -0.194 RESID 61 (L): N 124.902 124.902 121.025 3.877 RESID 61 (L): HA 4.094 4.094 4.089 0.005 RESID 61 (L): CA 58.442 58.442 56.845 1.597 RESID 61 (L): CB 42.290 42.290 42.037 0.253 RESID 61 (L): H 7.598 7.598 7.928 -0.330 RESID 62 (D): N 117.094 117.094 119.226 -2.132 RESID 62 (D): HA 4.345 4.345 4.466 -0.121 RESID 62 (D): CA 56.690 56.690 55.918 0.772 RESID 62 (D): CB 39.812 39.812 40.675 -0.863 RESID 62 (D): H 8.686 8.686 8.777 -0.091 RESID 63 (S): N 112.854 112.854 113.150 -0.296 RESID 63 (S): HA 4.554 4.554 4.506 0.048 RESID 63 (S): CA 58.052 58.052 57.124 0.928 RESID 63 (S): CB 64.719 64.719 64.280 0.439 RESID 63 (S): H 7.969 7.969 7.493 0.476 RESID 64 (F): N 125.623 125.623 124.319 1.304 RESID 64 (F): HA 4.238 4.238 4.021 0.217 RESID 64 (F): CA 56.826 56.826 58.901 -2.075 RESID 64 (F): CB 38.210 38.210 39.455 -1.245 RESID 64 (F): H 7.383 7.383 7.454 -0.071 RESID 65 (R): N 133.273 133.273 123.750 9.523 RESID 65 (R): HA 3.861 3.861 4.142 -0.281 RESID 65 (R): CA 57.826 57.826 55.756 2.070 RESID 65 (R): CB 31.054 31.054 30.528 0.526 RESID 65 (R): H 10.968 10.968 7.986 2.982 RESID 66 (G): N 103.283 103.283 107.554 -4.271 RESID 66 (G): CA 46.309 46.309 45.573 0.736 RESID 66 (G): H 5.673 5.673 6.495 -0.822 RESID 67 (D): N 120.001 120.001 119.018 0.983 RESID 67 (D): HA 4.551 4.551 4.559 -0.008 RESID 67 (D): CA 55.488 55.488 55.539 -0.051 RESID 67 (D): CB 40.655 40.655 41.038 -0.383 RESID 67 (D): H 7.960 7.960 8.265 -0.305 RESID 68 (S): N 110.787 110.787 111.733 -0.946 RESID 68 (S): HA 4.633 4.633 4.650 -0.017 RESID 68 (S): CA 56.762 56.762 57.149 -0.387 RESID 68 (S): CB 67.439 67.439 64.579 2.860 RESID 68 (S): H 7.692 7.692 7.381 0.311 RESID 69 (A): N 122.464 122.464 123.816 -1.352 RESID 69 (A): HA 4.692 4.692 4.424 0.268 RESID 69 (A): CA 52.674 52.674 52.675 -0.001 RESID 69 (A): CB 18.751 18.751 19.641 -0.890 RESID 69 (A): H 9.726 9.726 8.677 1.049 RESID 70 (F): N 127.188 127.188 122.672 4.516 RESID 70 (F): HA 4.085 4.085 4.188 -0.103 RESID 70 (F): CA 62.108 62.108 61.324 0.784 RESID 70 (F): CB 39.054 39.054 39.764 -0.710 RESID 70 (F): H 9.774 9.774 8.631 1.143 RESID 71 (Y): N 117.533 117.533 118.059 -0.526 RESID 71 (Y): HA 3.449 3.449 3.899 -0.450 RESID 71 (Y): CA 61.684 61.684 60.631 1.053 RESID 71 (Y): CB 37.072 37.072 37.716 -0.644 RESID 71 (Y): H 9.720 9.720 8.763 0.957 RESID 72 (T): N 114.574 114.574 116.974 -2.400 RESID 72 (T): HA 5.436 5.436 3.954 1.482 RESID 72 (T): CA 63.426 63.426 67.427 -4.000 RESID 72 (T): CB 68.762 68.762 68.386 0.376 RESID 72 (T): H 6.675 6.675 7.840 -1.165 RESID 73 (W): N 123.561 123.561 122.572 0.989 RESID 73 (W): HA 3.956 3.956 4.562 -0.606 RESID 73 (W): CA 62.112 62.112 60.156 1.956 RESID 73 (W): CB 28.971 28.971 29.607 -0.636 RESID 73 (W): H 6.924 6.924 7.430 -0.506 RESID 74 (L): N 118.760 118.760 121.430 -2.670 RESID 74 (L): HA 2.960 2.960 3.357 -0.397 RESID 74 (L): CA 57.105 57.105 56.858 0.247 RESID 74 (L): CB 41.503 41.503 41.387 0.116 RESID 74 (L): H 7.903 7.903 7.642 0.261 RESID 75 (Y): N 119.616 119.616 118.754 0.862 RESID 75 (Y): HA 2.928 2.928 3.721 -0.793 RESID 75 (Y): CA 60.187 60.187 61.428 -1.241 RESID 75 (Y): CB 37.987 37.987 38.013 -0.026 RESID 75 (Y): H 8.717 8.717 8.126 0.591 RESID 76 (R): N 116.789 116.789 118.757 -1.968 RESID 76 (R): HA 3.634 3.634 4.041 -0.407 RESID 76 (R): CA 56.003 56.003 58.316 -2.313 RESID 76 (R): CB 27.476 27.476 29.282 -1.806 RESID 76 (R): H 6.809 6.809 7.458 -0.649 RESID 77 (I): N 117.721 117.721 119.252 -1.531 RESID 77 (I): HA 2.853 2.853 3.551 -0.698 RESID 77 (I): CA 65.599 65.599 64.492 1.107 RESID 77 (I): CB 36.937 36.937 37.373 -0.436 RESID 77 (I): H 7.316 7.316 7.128 0.188 RESID 78 (A): N 125.528 125.528 123.084 2.444 RESID 78 (A): HA 3.369 3.369 3.820 -0.451 RESID 78 (A): CA 55.876 55.876 54.967 0.909 RESID 78 (A): CB 17.833 17.833 18.066 -0.233 RESID 78 (A): H 8.788 8.788 7.945 0.843 RESID 79 (V): N 117.392 117.392 117.915 -0.523 RESID 79 (V): HA 2.819 2.819 3.485 -0.666 RESID 79 (V): CA 67.174 67.174 64.860 2.314 RESID 79 (V): CB 31.642 31.642 31.426 0.216 RESID 79 (V): H 8.046 8.046 7.615 0.431 RESID 80 (N): N 117.152 117.152 117.525 -0.373 RESID 80 (N): HA 4.368 4.368 4.520 -0.152 RESID 80 (N): CA 55.630 55.630 55.523 0.107 RESID 80 (N): CB 36.752 36.752 38.059 -1.307 RESID 80 (N): H 8.146 8.146 7.751 0.395 RESID 81 (T): N 119.140 119.140 117.136 2.004 RESID 81 (T): HA 3.795 3.795 4.156 -0.361 RESID 81 (T): CA 67.441 67.441 66.075 1.366 RESID 81 (T): CB 68.102 68.102 68.710 -0.609 RESID 81 (T): H 8.320 8.320 7.911 0.409 RESID 82 (A): N 124.957 124.957 124.001 0.956 RESID 82 (A): HA 3.789 3.789 4.032 -0.243 RESID 82 (A): CA 55.415 55.415 54.767 0.648 RESID 82 (A): CB 18.020 18.020 18.252 -0.232 RESID 82 (A): H 8.037 8.037 7.781 0.256 RESID 83 (K): N 116.190 116.190 116.259 -0.069 RESID 83 (K): HA 3.815 3.815 4.018 -0.203 RESID 83 (K): CA 60.160 60.160 58.899 1.261 RESID 83 (K): CB 32.312 32.312 32.314 -0.002 RESID 83 (K): H 8.314 8.314 7.953 0.361 RESID 84 (N): N 117.083 117.083 117.859 -0.776 RESID 84 (N): HA 4.486 4.486 4.509 -0.023 RESID 84 (N): CA 55.213 55.213 54.863 0.350 RESID 84 (N): CB 38.461 38.461 38.444 0.017 RESID 84 (N): H 8.004 8.004 7.608 0.396 RESID 85 (Y): N 122.935 122.935 120.771 2.164 RESID 85 (Y): HA 4.147 4.147 4.323 -0.176 RESID 85 (Y): CA 61.408 61.408 61.112 0.296 RESID 85 (Y): CB 38.428 38.428 38.772 -0.344 RESID 85 (Y): H 7.935 7.935 7.589 0.346 RESID 86 (L): N 119.119 119.119 117.703 1.416 RESID 86 (L): HA 3.998 3.998 4.019 -0.021 RESID 86 (L): CA 57.647 57.647 56.947 0.701 RESID 86 (L): CB 41.906 41.906 42.011 -0.105 RESID 86 (L): H 7.810 7.810 7.570 0.240 RESID 87 (V): N 118.991 118.991 113.815 5.176 RESID 87 (V): HA 3.806 3.806 4.070 -0.264 RESID 87 (V): CA 64.989 64.989 63.628 1.361 RESID 87 (V): CB 32.126 32.126 30.970 1.156 RESID 87 (V): H 7.701 7.701 7.185 0.516 RESID 88 (A): N 123.643 123.643 122.461 1.182 RESID 88 (A): HA 4.088 4.088 4.227 -0.139 RESID 88 (A): CA 54.188 54.188 54.041 0.147 RESID 88 (A): CB 18.460 18.460 18.880 -0.420 RESID 88 (A): H 7.978 7.978 7.330 0.648 RESID 89 (Q): N 116.659 116.659 115.766 0.893 RESID 89 (Q): HA 4.024 4.024 4.423 -0.399 RESID 89 (Q): CA 56.818 56.818 55.819 0.999 RESID 89 (Q): CB 28.776 28.776 29.354 -0.578 RESID 89 (Q): H 7.974 7.974 7.426 0.548 RESID 90 (G): N 107.464 107.464 107.040 0.424 RESID 90 (G): CA 45.782 45.782 45.129 0.653 RESID 90 (G): H 7.967 7.967 7.905 0.062 RESID 91 (R): N 119.736 119.736 116.719 3.017 RESID 91 (R): HA 4.299 4.299 4.584 -0.285 RESID 91 (R): CA 56.216 56.216 55.225 0.991 RESID 91 (R): CB 30.805 30.805 32.396 -1.591 RESID 91 (R): H 7.824 7.824 7.312 0.512 RESID 92 (R): N 120.592 120.592 121.904 -1.312 RESID 92 (R): HA 4.270 4.270 4.492 -0.222 RESID 92 (R): CA 56.451 56.451 55.553 0.898 RESID 92 (R): CB 30.658 30.658 32.084 -1.426 RESID 92 (R): H 8.038 8.038 8.585 -0.547 RESID 93 (L): N 122.274 122.274 120.352 1.922 RESID 93 (L): HA 4.258 4.258 3.937 0.321 RESID 93 (L): CA 55.463 55.463 55.897 -0.434 RESID 93 (L): CB 42.203 42.203 40.713 1.490 RESID 93 (L): H 8.147 8.147 8.921 -0.774 RESID 94 (E): N 120.794 120.794 119.002 1.792 RESID 94 (E): HA 4.249 4.249 4.430 -0.181 RESID 94 (E): CA 56.557 56.557 55.183 1.374 RESID 94 (E): CB 30.103 30.103 32.185 -2.082 RESID 94 (E): H 8.241 8.241 7.586 0.655 RESID 95 (L): N 122.290 122.290 121.519 0.771 RESID 95 (L): HA 4.312 4.312 3.988 0.324 RESID 95 (L): CA 55.080 55.080 55.424 -0.344 RESID 95 (L): CB 42.130 42.130 40.724 1.406 RESID 95 (L): H 8.068 8.068 8.554 -0.486 N HA C CA CB H RESID 5 (L): -1.090 0.008 ----- 0.065 1.524 0.083 RESID 6 (T): 0.091 0.124 ----- -1.012 0.186 0.208 RESID 7 (D): 1.220 -0.107 ----- 0.591 -0.521 -0.021 RESID 8 (Q): -2.864 -0.198 ----- 1.188 -0.673 1.046 RESID 9 (V): 0.127 -0.405 ----- 2.320 -0.572 0.025 RESID 10 (L): -1.031 -0.212 ----- 0.640 -0.598 -0.390 RESID 11 (V): 0.354 -0.125 ----- 1.306 0.197 1.263 RESID 12 (E): -0.324 0.061 ----- 0.541 -0.654 0.191 RESID 13 (R): -2.583 -0.130 ----- 0.896 -2.482 0.260 RESID 14 (V): 1.953 -0.389 ----- 0.858 -0.366 0.919 RESID 15 (Q): 1.606 0.005 ----- 0.473 -0.356 0.848 RESID 16 (K): -1.824 0.090 ----- 0.062 -0.539 -0.023 RESID 17 (G): -0.617 ----- ----- 0.735 ----- 0.221 RESID 18 (D): -0.218 0.068 ----- -0.969 -0.502 0.632 RESID 19 (Q): -0.817 -0.206 ----- 0.798 -0.267 -0.291 RESID 20 (K): 0.019 -0.053 ----- 0.469 -0.420 0.229 RESID 21 (A): 0.001 -0.167 ----- -0.242 0.465 -0.785 RESID 22 (F): -1.542 -0.243 ----- 1.131 -0.993 0.020 RESID 23 (N): -3.430 -0.178 ----- -0.198 -0.320 -0.022 RESID 24 (L): -1.848 -0.127 ----- 0.581 0.376 -0.270 RESID 25 (L): -0.028 -0.110 ----- 0.692 -0.150 -0.258 RESID 26 (V): 0.164 0.067 ----- -0.697 -0.210 -0.226 RESID 27 (V): -0.813 -0.061 ----- 0.145 0.355 0.141 RESID 28 (R): -0.719 -0.155 ----- 0.914 0.928 0.101 RESID 29 (Y): -3.571 0.066 ----- 2.443 0.189 0.172 RESID 30 (Q): 1.549 -0.286 ----- 1.730 -1.133 0.773 RESID 31 (H): -0.421 -0.110 ----- 1.052 -0.790 0.030 RESID 32 (K): 2.517 -0.112 ----- 0.553 0.063 0.228 RESID 33 (V): 0.042 -0.423 ----- 2.268 -0.819 -0.029 RESID 34 (A): 1.295 -0.348 ----- 0.783 -0.448 0.772 RESID 35 (S): -0.453 -0.172 ----- 0.401 -0.403 0.400 RESID 36 (L): 1.478 -0.278 ----- 0.721 0.561 0.327 RESID 37 (V): -0.809 -0.343 ----- 0.407 0.201 0.202 RESID 38 (S): 0.514 -0.013 ----- 0.887 0.275 0.482 RESID 39 (R): 0.763 0.042 ----- 0.173 -0.444 0.028 RESID 40 (Y): -1.318 -0.227 ----- 1.303 1.706 0.026 RESID 41 (V): -0.875 0.099 ----- -0.385 -0.873 -0.182 RESID 42 (P): ----- -0.168 ----- -0.552 0.225 ----- RESID 43 (S): -0.187 -0.185 ----- 1.907 0.072 0.108 RESID 44 (G): -1.257 ----- ----- 0.918 ----- 0.576 RESID 45 (D): -2.167 0.017 ----- 0.922 0.145 -0.243 RESID 46 (V): -2.665 -0.478 ----- -0.509 0.039 -0.272 RESID 47 (P): ----- -0.160 ----- 0.720 -2.449 ----- RESID 48 (D): -2.459 -0.142 ----- -0.037 0.015 -0.136 RESID 49 (V): 1.632 -0.335 ----- 1.029 -0.632 -0.014 RESID 50 (V): -0.367 -0.371 ----- 0.520 0.061 0.129 RESID 51 (Q): -1.956 -0.019 ----- 0.493 0.172 0.050 RESID 52 (E): -0.272 -0.135 ----- 1.129 -0.459 0.183 RESID 53 (A): -1.258 -0.437 ----- 0.889 -1.879 0.954 RESID 54 (F): -3.924 -0.246 ----- 2.374 -0.159 -0.017 RESID 55 (I): 2.289 -0.032 ----- 2.135 0.068 0.571 RESID 56 (K): -0.124 -0.292 ----- 1.330 -0.088 0.605 RESID 57 (A): -1.957 -0.488 ----- -0.094 -0.293 0.405 RESID 58 (Y): -3.311 -0.109 ----- 0.440 -0.575 0.306 RESID 59 (R): 0.320 -0.385 ----- 1.735 -0.204 0.660 RESID 60 (A): -2.800 0.295 ----- -0.681 0.432 -0.194 RESID 61 (L): 3.877 0.005 ----- 1.597 0.253 -0.330 RESID 62 (D): -2.132 -0.121 ----- 0.772 -0.863 -0.091 RESID 63 (S): -0.296 0.048 ----- 0.928 0.439 0.476 RESID 64 (F): 1.304 0.217 ----- -2.075 -1.245 -0.071 RESID 65 (R): 9.523 -0.281 ----- 2.070 0.526 2.982 RESID 66 (G): -4.271 ----- ----- 0.736 ----- -0.822 RESID 67 (D): 0.983 -0.008 ----- -0.051 -0.383 -0.305 RESID 68 (S): -0.946 -0.017 ----- -0.387 2.860 0.311 RESID 69 (A): -1.352 0.268 ----- -0.001 -0.890 1.049 RESID 70 (F): 4.516 -0.103 ----- 0.784 -0.710 1.143 RESID 71 (Y): -0.526 -0.450 ----- 1.053 -0.644 0.957 RESID 72 (T): -2.400 1.482 ----- -4.000 0.376 -1.165 RESID 73 (W): 0.989 -0.606 ----- 1.956 -0.636 -0.506 RESID 74 (L): -2.670 -0.397 ----- 0.247 0.116 0.261 RESID 75 (Y): 0.862 -0.793 ----- -1.241 -0.026 0.591 RESID 76 (R): -1.968 -0.407 ----- -2.313 -1.806 -0.649 RESID 77 (I): -1.531 -0.698 ----- 1.107 -0.436 0.188 RESID 78 (A): 2.444 -0.451 ----- 0.909 -0.233 0.843 RESID 79 (V): -0.523 -0.666 ----- 2.314 0.216 0.431 RESID 80 (N): -0.373 -0.152 ----- 0.107 -1.307 0.395 RESID 81 (T): 2.004 -0.361 ----- 1.366 -0.609 0.409 RESID 82 (A): 0.956 -0.243 ----- 0.648 -0.232 0.256 RESID 83 (K): -0.069 -0.203 ----- 1.261 -0.002 0.361 RESID 84 (N): -0.776 -0.023 ----- 0.350 0.017 0.396 RESID 85 (Y): 2.164 -0.176 ----- 0.296 -0.344 0.346 RESID 86 (L): 1.416 -0.021 ----- 0.701 -0.105 0.240 RESID 87 (V): 5.176 -0.264 ----- 1.361 1.156 0.516 RESID 88 (A): 1.182 -0.139 ----- 0.147 -0.420 0.648 RESID 89 (Q): 0.893 -0.399 ----- 0.999 -0.578 0.548 RESID 90 (G): 0.424 ----- ----- 0.653 ----- 0.062 RESID 91 (R): 3.017 -0.285 ----- 0.991 -1.591 0.512 RESID 92 (R): -1.312 -0.222 ----- 0.898 -1.426 -0.547 RESID 93 (L): 1.922 0.321 ----- -0.434 1.490 -0.774 RESID 94 (E): 1.792 -0.181 ----- 1.374 -2.082 0.655 RESID 95 (L): 0.771 0.324 ----- -0.344 1.406 -0.486 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 90 Average Difference: 0.076 +/- 2.105 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 96 Average Difference: 0.126 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.167 ppm Count: 92 Average Difference: -0.585 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 88 Average Difference: 0.240 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 90 Average Difference: -0.219 +/- 0.550 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 119.587 2.261 RESID 4 (Q): HA 4.307 4.307 4.380 -0.073 RESID 4 (Q): CA 55.724 55.724 56.408 -0.684 RESID 4 (Q): CB 29.297 29.297 29.239 0.058 RESID 4 (Q): H 8.500 8.500 8.511 -0.012 RESID 5 (L): N 124.347 124.347 122.988 1.359 RESID 5 (L): HA 4.548 4.548 4.539 0.009 RESID 5 (L): CA 53.785 53.785 53.212 0.573 RESID 5 (L): CB 41.886 41.886 39.900 1.986 RESID 5 (L): H 8.565 8.565 7.990 0.575 RESID 6 (T): N 114.442 114.442 112.316 2.126 RESID 6 (T): HA 4.353 4.353 4.203 0.150 RESID 6 (T): CA 61.195 61.195 62.078 -0.883 RESID 6 (T): CB 70.541 70.541 70.299 0.242 RESID 6 (T): H 7.950 7.950 7.507 0.443 RESID 7 (D): N 120.959 120.959 119.042 1.917 RESID 7 (D): HA 4.197 4.197 4.281 -0.084 RESID 7 (D): CA 57.820 57.820 56.979 0.841 RESID 7 (D): CB 39.621 39.621 40.099 -0.478 RESID 7 (D): H 9.008 9.008 9.050 -0.042 RESID 8 (Q): N 116.649 116.649 119.686 -3.037 RESID 8 (Q): HA 4.012 4.012 4.235 -0.223 RESID 8 (Q): CA 59.746 59.746 58.297 1.449 RESID 8 (Q): CB 28.188 28.188 28.964 -0.776 RESID 8 (Q): H 8.561 8.561 7.541 1.020 RESID 9 (V): N 120.579 120.579 119.492 1.087 RESID 9 (V): HA 3.760 3.760 4.091 -0.331 RESID 9 (V): CA 66.108 66.108 64.184 1.924 RESID 9 (V): CB 31.558 31.558 31.860 -0.301 RESID 9 (V): H 7.450 7.450 7.525 -0.075 RESID 10 (L): N 119.806 119.806 120.907 -1.101 RESID 10 (L): HA 3.917 3.917 4.199 -0.282 RESID 10 (L): CA 58.415 58.415 57.619 0.796 RESID 10 (L): CB 41.299 41.299 41.890 -0.591 RESID 10 (L): H 7.865 7.865 7.868 -0.003 RESID 11 (V): N 119.041 119.041 118.458 0.583 RESID 11 (V): HA 3.280 3.280 3.589 -0.309 RESID 11 (V): CA 67.631 67.631 66.668 0.963 RESID 11 (V): CB 31.723 31.723 31.695 0.028 RESID 11 (V): H 8.734 8.734 7.542 1.192 RESID 12 (E): N 119.018 119.018 118.703 0.315 RESID 12 (E): HA 4.110 4.110 4.070 0.040 RESID 12 (E): CA 59.514 59.514 58.691 0.824 RESID 12 (E): CB 28.603 28.603 28.958 -0.355 RESID 12 (E): H 7.802 7.802 7.689 0.113 RESID 13 (R): N 117.242 117.242 120.016 -2.774 RESID 13 (R): HA 4.011 4.011 4.155 -0.144 RESID 13 (R): CA 60.016 60.016 58.971 1.045 RESID 13 (R): CB 27.737 27.737 30.245 -2.508 RESID 13 (R): H 8.107 8.107 7.527 0.580 RESID 14 (V): N 121.430 121.430 119.237 2.193 RESID 14 (V): HA 3.767 3.767 4.140 -0.373 RESID 14 (V): CA 66.462 66.462 65.694 0.769 RESID 14 (V): CB 31.616 31.616 31.933 -0.317 RESID 14 (V): H 8.435 8.435 7.507 0.928 RESID 15 (Q): N 120.667 120.667 119.277 1.390 RESID 15 (Q): HA 4.088 4.088 4.111 -0.023 RESID 15 (Q): CA 58.628 58.628 58.179 0.449 RESID 15 (Q): CB 27.995 27.995 28.545 -0.550 RESID 15 (Q): H 8.670 8.670 7.605 1.065 RESID 16 (K): N 116.797 116.797 117.491 -0.694 RESID 16 (K): HA 4.374 4.374 4.311 0.063 RESID 16 (K): CA 56.278 56.278 56.070 0.208 RESID 16 (K): CB 32.299 32.299 32.089 0.210 RESID 16 (K): H 7.700 7.700 7.469 0.231 RESID 17 (G): N 107.001 107.001 108.100 -1.099 RESID 17 (G): CA 45.608 45.608 44.961 0.647 RESID 17 (G): H 7.927 7.927 7.759 0.168 RESID 18 (D): N 121.666 121.666 121.798 -0.132 RESID 18 (D): HA 4.769 4.769 4.746 0.023 RESID 18 (D): CA 52.999 52.999 53.697 -0.698 RESID 18 (D): CB 40.814 40.814 41.260 -0.446 RESID 18 (D): H 8.255 8.255 7.625 0.630 RESID 19 (Q): N 124.874 124.874 125.641 -0.767 RESID 19 (Q): HA 4.150 4.150 4.362 -0.212 RESID 19 (Q): CA 58.922 58.922 58.056 0.866 RESID 19 (Q): CB 28.759 28.759 29.035 -0.276 RESID 19 (Q): H 8.392 8.392 8.654 -0.262 RESID 20 (K): N 119.006 119.006 119.149 -0.143 RESID 20 (K): HA 4.118 4.118 4.181 -0.063 RESID 20 (K): CA 58.642 58.642 58.072 0.570 RESID 20 (K): CB 31.678 31.678 32.083 -0.405 RESID 20 (K): H 8.348 8.348 8.072 0.276 RESID 21 (A): N 121.687 121.687 121.730 -0.043 RESID 21 (A): HA 4.010 4.010 4.173 -0.163 RESID 21 (A): CA 54.485 54.485 54.758 -0.273 RESID 21 (A): CB 18.634 18.634 18.184 0.450 RESID 21 (A): H 7.500 7.500 8.295 -0.795 RESID 22 (F): N 117.219 117.219 118.741 -1.522 RESID 22 (F): HA 3.994 3.994 4.264 -0.270 RESID 22 (F): CA 61.907 61.907 60.728 1.179 RESID 22 (F): CB 38.571 38.571 39.631 -1.060 RESID 22 (F): H 7.810 7.810 7.765 0.045 RESID 23 (N): N 115.600 115.600 119.009 -3.409 RESID 23 (N): HA 4.163 4.163 4.355 -0.192 RESID 23 (N): CA 56.264 56.264 56.403 -0.139 RESID 23 (N): CB 38.131 38.131 38.465 -0.334 RESID 23 (N): H 7.711 7.711 7.794 -0.083 RESID 24 (L): N 117.605 117.605 119.336 -1.731 RESID 24 (L): HA 3.999 3.999 4.166 -0.167 RESID 24 (L): CA 57.811 57.811 57.083 0.728 RESID 24 (L): CB 41.367 41.367 41.033 0.334 RESID 24 (L): H 7.344 7.344 7.641 -0.297 RESID 25 (L): N 120.426 120.426 120.785 -0.359 RESID 25 (L): HA 3.938 3.938 4.038 -0.100 RESID 25 (L): CA 57.863 57.863 57.212 0.651 RESID 25 (L): CB 41.479 41.479 41.636 -0.157 RESID 25 (L): H 7.036 7.036 7.296 -0.260 RESID 26 (V): N 119.676 119.676 119.395 0.281 RESID 26 (V): HA 2.857 2.857 2.644 0.213 RESID 26 (V): CA 65.821 65.821 66.637 -0.816 RESID 26 (V): CB 30.816 30.816 31.134 -0.318 RESID 26 (V): H 7.369 7.369 7.666 -0.297 RESID 27 (V): N 117.098 117.098 117.239 -0.141 RESID 27 (V): HA 3.542 3.542 3.532 0.010 RESID 27 (V): CA 65.837 65.837 65.603 0.234 RESID 27 (V): CB 31.728 31.728 31.388 0.340 RESID 27 (V): H 7.816 7.816 7.292 0.524 RESID 28 (R): N 118.592 118.592 119.670 -1.078 RESID 28 (R): HA 3.838 3.838 4.003 -0.165 RESID 28 (R): CA 59.356 59.356 58.625 0.731 RESID 28 (R): CB 31.069 31.069 30.300 0.769 RESID 28 (R): H 7.491 7.491 7.412 0.079 RESID 29 (Y): N 112.635 112.635 115.912 -3.277 RESID 29 (Y): HA 4.945 4.945 4.822 0.123 RESID 29 (Y): CA 60.438 60.438 58.018 2.420 RESID 29 (Y): CB 40.619 40.619 39.195 1.424 RESID 29 (Y): H 7.675 7.675 7.535 0.141 RESID 30 (Q): N 123.043 123.043 121.706 1.337 RESID 30 (Q): HA 4.119 4.119 4.330 -0.211 RESID 30 (Q): CA 61.409 61.409 59.928 1.481 RESID 30 (Q): CB 26.933 26.933 28.649 -1.716 RESID 30 (Q): H 9.056 9.056 8.105 0.951 RESID 31 (H): N 118.704 118.704 114.444 4.260 RESID 31 (H): HA 4.435 4.435 4.616 -0.181 RESID 31 (H): CA 59.580 59.580 57.963 1.617 RESID 31 (H): CB 29.396 29.396 29.585 -0.189 RESID 31 (H): H 8.616 8.616 8.859 -0.243 RESID 32 (K): N 122.594 122.594 119.900 2.694 RESID 32 (K): HA 4.029 4.029 4.095 -0.066 RESID 32 (K): CA 59.869 59.869 58.128 1.741 RESID 32 (K): CB 32.580 32.580 32.596 -0.016 RESID 32 (K): H 7.848 7.848 7.026 0.822 RESID 33 (V): N 119.621 119.621 119.346 0.275 RESID 33 (V): HA 3.480 3.480 3.827 -0.347 RESID 33 (V): CA 66.671 66.671 64.199 2.472 RESID 33 (V): CB 31.142 31.142 31.995 -0.853 RESID 33 (V): H 8.653 8.653 8.627 0.026 RESID 34 (A): N 122.622 122.622 121.340 1.282 RESID 34 (A): HA 3.736 3.736 4.081 -0.345 RESID 34 (A): CA 55.762 55.762 55.135 0.627 RESID 34 (A): CB 17.681 17.681 17.999 -0.318 RESID 34 (A): H 8.498 8.498 7.710 0.788 RESID 35 (S): N 113.674 113.674 113.835 -0.161 RESID 35 (S): HA 4.040 4.040 4.316 -0.277 RESID 35 (S): CA 61.765 61.765 60.730 1.035 RESID 35 (S): CB 62.766 62.766 63.095 -0.329 RESID 35 (S): H 7.897 7.897 7.625 0.272 RESID 36 (L): N 123.203 123.203 120.562 2.641 RESID 36 (L): HA 3.992 3.992 4.272 -0.280 RESID 36 (L): CA 57.863 57.863 57.347 0.516 RESID 36 (L): CB 42.718 42.718 42.396 0.322 RESID 36 (L): H 7.494 7.494 7.272 0.222 RESID 37 (V): N 114.122 114.122 115.873 -1.751 RESID 37 (V): HA 3.627 3.627 4.077 -0.450 RESID 37 (V): CA 65.879 65.879 64.915 0.964 RESID 37 (V): CB 31.214 31.214 31.028 0.186 RESID 37 (V): H 8.530 8.530 8.204 0.326 RESID 38 (S): N 116.259 116.259 115.537 0.722 RESID 38 (S): HA 4.276 4.276 4.301 -0.025 RESID 38 (S): CA 60.898 60.898 59.982 0.916 RESID 38 (S): CB 63.143 63.143 62.721 0.423 RESID 38 (S): H 8.136 8.136 7.616 0.520 RESID 39 (R): N 119.029 119.029 118.404 0.625 RESID 39 (R): HA 3.995 3.995 3.945 0.050 RESID 39 (R): CA 57.640 57.640 57.578 0.062 RESID 39 (R): CB 29.719 29.719 30.111 -0.392 RESID 39 (R): H 7.310 7.310 7.247 0.063 RESID 40 (Y): N 114.123 114.123 115.164 -1.041 RESID 40 (Y): HA 4.472 4.472 4.685 -0.213 RESID 40 (Y): CA 59.298 59.298 57.720 1.578 RESID 40 (Y): CB 42.809 42.809 40.902 1.907 RESID 40 (Y): H 7.786 7.786 7.722 0.064 RESID 41 (V): N 112.721 112.721 114.105 -1.384 RESID 41 (V): HA 4.853 4.853 4.719 0.134 RESID 41 (V): CA 57.942 57.942 58.300 -0.358 RESID 41 (V): CB 33.171 33.171 33.184 -0.013 RESID 41 (V): H 7.388 7.388 7.715 -0.327 RESID 42 (P): HA 4.415 4.415 4.610 -0.195 RESID 42 (P): CA 62.645 62.645 63.282 -0.638 RESID 42 (P): CB 32.603 32.603 32.590 0.013 RESID 43 (S): N 116.784 116.784 116.402 0.382 RESID 43 (S): HA 4.009 4.009 4.203 -0.194 RESID 43 (S): CA 62.098 62.098 60.101 1.997 RESID 43 (S): CB 62.862 62.862 62.970 -0.108 RESID 43 (S): H 8.602 8.602 8.566 0.036 RESID 44 (G): N 107.756 107.756 107.982 -0.226 RESID 44 (G): CA 46.503 46.503 45.654 0.849 RESID 44 (G): H 8.812 8.812 8.241 0.571 RESID 45 (D): N 117.822 117.822 120.357 -2.535 RESID 45 (D): HA 4.875 4.875 4.814 0.061 RESID 45 (D): CA 54.770 54.770 54.199 0.571 RESID 45 (D): CB 42.593 42.593 42.381 0.212 RESID 45 (D): H 7.764 7.764 8.020 -0.256 RESID 46 (V): N 119.385 119.385 121.843 -2.458 RESID 46 (V): HA 3.233 3.233 3.753 -0.520 RESID 46 (V): CA 68.546 68.546 68.445 0.101 RESID 46 (V): CB 29.851 29.851 29.436 0.415 RESID 46 (V): H 7.148 7.148 7.558 -0.410 RESID 47 (P): HA 4.113 4.113 4.277 -0.164 RESID 47 (P): CA 66.527 66.527 66.015 0.512 RESID 47 (P): CB 28.496 28.496 31.354 -2.858 RESID 48 (D): N 116.654 116.654 118.155 -1.501 RESID 48 (D): HA 4.384 4.384 4.539 -0.155 RESID 48 (D): CA 57.268 57.268 56.465 0.803 RESID 48 (D): CB 40.657 40.657 40.847 -0.190 RESID 48 (D): H 7.473 7.473 7.625 -0.152 RESID 49 (V): N 121.848 121.848 120.074 1.774 RESID 49 (V): HA 3.364 3.364 3.696 -0.332 RESID 49 (V): CA 66.354 66.354 65.527 0.827 RESID 49 (V): CB 30.961 30.961 31.807 -0.846 RESID 49 (V): H 7.600 7.600 7.564 0.036 RESID 50 (V): N 119.961 119.961 120.013 -0.052 RESID 50 (V): HA 3.176 3.176 3.557 -0.381 RESID 50 (V): CA 67.270 67.270 66.755 0.515 RESID 50 (V): CB 31.662 31.662 31.654 0.008 RESID 50 (V): H 8.567 8.567 8.457 0.110 RESID 51 (Q): N 116.203 116.203 118.734 -2.531 RESID 51 (Q): HA 4.204 4.204 4.238 -0.034 RESID 51 (Q): CA 59.334 59.334 58.972 0.362 RESID 51 (Q): CB 28.717 28.717 28.223 0.494 RESID 51 (Q): H 7.802 7.802 7.817 -0.015 RESID 52 (E): N 119.616 119.616 120.446 -0.830 RESID 52 (E): HA 4.085 4.085 4.067 0.018 RESID 52 (E): CA 59.267 59.267 58.589 0.678 RESID 52 (E): CB 29.178 29.178 29.461 -0.283 RESID 52 (E): H 7.880 7.880 7.765 0.115 RESID 53 (A): N 120.964 120.964 121.452 -0.488 RESID 53 (A): HA 3.713 3.713 4.100 -0.387 RESID 53 (A): CA 55.176 55.176 54.288 0.888 RESID 53 (A): CB 16.573 16.573 18.286 -1.713 RESID 53 (A): H 8.381 8.381 7.397 0.984 RESID 54 (F): N 113.370 113.370 117.948 -4.578 RESID 54 (F): HA 4.329 4.329 4.574 -0.245 RESID 54 (F): CA 63.496 63.496 60.925 2.571 RESID 54 (F): CB 39.097 39.097 39.328 -0.231 RESID 54 (F): H 7.942 7.942 7.655 0.287 RESID 55 (I): N 121.983 121.983 120.205 1.778 RESID 55 (I): HA 3.946 3.946 3.901 0.045 RESID 55 (I): CA 64.969 64.969 64.095 0.874 RESID 55 (I): CB 37.589 37.589 37.705 -0.116 RESID 55 (I): H 8.373 8.373 8.485 -0.112 RESID 56 (K): N 120.661 120.661 120.555 0.106 RESID 56 (K): HA 3.860 3.860 4.161 -0.301 RESID 56 (K): CA 59.835 59.835 58.377 1.458 RESID 56 (K): CB 31.904 31.904 31.939 -0.035 RESID 56 (K): H 8.318 8.318 7.800 0.518 RESID 57 (A): N 119.884 119.884 122.001 -2.117 RESID 57 (A): HA 3.784 3.784 4.229 -0.445 RESID 57 (A): CA 54.552 54.552 54.642 -0.090 RESID 57 (A): CB 18.251 18.251 18.490 -0.239 RESID 57 (A): H 7.937 7.937 7.541 0.396 RESID 58 (Y): N 116.541 116.541 119.905 -3.364 RESID 58 (Y): HA 3.549 3.549 3.673 -0.124 RESID 58 (Y): CA 61.528 61.528 61.271 0.257 RESID 58 (Y): CB 37.885 37.885 38.467 -0.582 RESID 58 (Y): H 8.404 8.404 8.218 0.186 RESID 59 (R): N 116.321 116.321 116.416 -0.095 RESID 59 (R): HA 3.791 3.791 4.121 -0.330 RESID 59 (R): CA 58.500 58.500 57.260 1.240 RESID 59 (R): CB 30.268 30.268 30.388 -0.120 RESID 59 (R): H 8.404 8.404 7.719 0.685 RESID 60 (A): N 118.867 118.867 120.055 -1.188 RESID 60 (A): HA 4.879 4.879 4.605 0.274 RESID 60 (A): CA 51.372 51.372 52.367 -0.995 RESID 60 (A): CB 20.539 20.539 19.717 0.822 RESID 60 (A): H 7.630 7.630 7.294 0.336 RESID 61 (L): N 124.902 124.902 120.921 3.981 RESID 61 (L): HA 4.094 4.094 4.122 -0.028 RESID 61 (L): CA 58.442 58.442 57.376 1.067 RESID 61 (L): CB 42.290 42.290 42.151 0.139 RESID 61 (L): H 7.598 7.598 8.226 -0.628 RESID 62 (D): N 117.094 117.094 117.541 -0.447 RESID 62 (D): HA 4.345 4.345 4.496 -0.151 RESID 62 (D): CA 56.690 56.690 55.691 0.999 RESID 62 (D): CB 39.812 39.812 40.692 -0.880 RESID 62 (D): H 8.686 8.686 8.799 -0.113 RESID 63 (S): N 112.854 112.854 113.438 -0.584 RESID 63 (S): HA 4.554 4.554 4.550 0.004 RESID 63 (S): CA 58.052 58.052 57.810 0.242 RESID 63 (S): CB 64.719 64.719 63.971 0.748 RESID 63 (S): H 7.969 7.969 7.546 0.423 RESID 64 (F): N 125.623 125.623 123.699 1.924 RESID 64 (F): HA 4.238 4.238 3.959 0.279 RESID 64 (F): CA 56.826 56.826 58.542 -1.716 RESID 64 (F): CB 38.210 38.210 39.412 -1.202 RESID 64 (F): H 7.383 7.383 7.374 0.009 RESID 65 (R): N 133.273 133.273 125.023 8.250 RESID 65 (R): HA 3.861 3.861 4.088 -0.227 RESID 65 (R): CA 57.826 57.826 55.368 2.458 RESID 65 (R): CB 31.054 31.054 30.485 0.570 RESID 65 (R): H 10.968 10.968 7.829 3.139 RESID 66 (G): N 103.283 103.283 107.882 -4.599 RESID 66 (G): CA 46.309 46.309 44.854 1.455 RESID 66 (G): H 5.673 5.673 6.234 -0.561 RESID 67 (D): N 120.001 120.001 118.507 1.494 RESID 67 (D): HA 4.551 4.551 4.467 0.084 RESID 67 (D): CA 55.488 55.488 54.962 0.526 RESID 67 (D): CB 40.655 40.655 41.056 -0.401 RESID 67 (D): H 7.960 7.960 8.221 -0.261 RESID 68 (S): N 110.787 110.787 111.948 -1.161 RESID 68 (S): HA 4.633 4.633 4.652 -0.019 RESID 68 (S): CA 56.762 56.762 57.189 -0.427 RESID 68 (S): CB 67.439 67.439 64.586 2.853 RESID 68 (S): H 7.692 7.692 7.380 0.312 RESID 69 (A): N 122.464 122.464 123.765 -1.301 RESID 69 (A): HA 4.692 4.692 4.436 0.256 RESID 69 (A): CA 52.674 52.674 52.599 0.075 RESID 69 (A): CB 18.751 18.751 19.657 -0.906 RESID 69 (A): H 9.726 9.726 8.708 1.018 RESID 70 (F): N 127.188 127.188 122.411 4.777 RESID 70 (F): HA 4.085 4.085 4.193 -0.108 RESID 70 (F): CA 62.108 62.108 61.389 0.719 RESID 70 (F): CB 39.054 39.054 39.762 -0.708 RESID 70 (F): H 9.774 9.774 8.990 0.784 RESID 71 (Y): N 117.533 117.533 118.159 -0.626 RESID 71 (Y): HA 3.449 3.449 3.921 -0.472 RESID 71 (Y): CA 61.684 61.684 60.995 0.689 RESID 71 (Y): CB 37.072 37.072 37.792 -0.720 RESID 71 (Y): H 9.720 9.720 8.756 0.964 RESID 72 (T): N 114.574 114.574 117.485 -2.911 RESID 72 (T): HA 5.436 5.436 3.900 1.536 RESID 72 (T): CA 63.426 63.426 67.164 -3.738 RESID 72 (T): CB 68.762 68.762 68.363 0.399 RESID 72 (T): H 6.675 6.675 7.749 -1.074 RESID 73 (W): N 123.561 123.561 122.762 0.799 RESID 73 (W): HA 3.956 3.956 4.545 -0.589 RESID 73 (W): CA 62.112 62.112 60.622 1.490 RESID 73 (W): CB 28.971 28.971 29.604 -0.633 RESID 73 (W): H 6.924 6.924 7.563 -0.639 RESID 74 (L): N 118.760 118.760 121.285 -2.525 RESID 74 (L): HA 2.960 2.960 3.342 -0.382 RESID 74 (L): CA 57.105 57.105 56.842 0.263 RESID 74 (L): CB 41.503 41.503 41.403 0.100 RESID 74 (L): H 7.903 7.903 7.652 0.251 RESID 75 (Y): N 119.616 119.616 118.574 1.042 RESID 75 (Y): HA 2.928 2.928 3.734 -0.806 RESID 75 (Y): CA 60.187 60.187 61.183 -0.996 RESID 75 (Y): CB 37.987 37.987 38.050 -0.063 RESID 75 (Y): H 8.717 8.717 8.132 0.585 RESID 76 (R): N 116.789 116.789 117.366 -0.577 RESID 76 (R): HA 3.634 3.634 4.048 -0.414 RESID 76 (R): CA 56.003 56.003 57.868 -1.865 RESID 76 (R): CB 27.476 27.476 29.577 -2.101 RESID 76 (R): H 6.809 6.809 7.462 -0.653 RESID 77 (I): N 117.721 117.721 119.490 -1.769 RESID 77 (I): HA 2.853 2.853 3.604 -0.751 RESID 77 (I): CA 65.599 65.599 64.554 1.045 RESID 77 (I): CB 36.937 36.937 37.144 -0.207 RESID 77 (I): H 7.316 7.316 7.113 0.203 RESID 78 (A): N 125.528 125.528 123.018 2.510 RESID 78 (A): HA 3.369 3.369 3.841 -0.472 RESID 78 (A): CA 55.876 55.876 54.952 0.924 RESID 78 (A): CB 17.833 17.833 18.142 -0.309 RESID 78 (A): H 8.788 8.788 7.800 0.988 RESID 79 (V): N 117.392 117.392 117.649 -0.257 RESID 79 (V): HA 2.819 2.819 3.550 -0.731 RESID 79 (V): CA 67.174 67.174 64.741 2.433 RESID 79 (V): CB 31.642 31.642 31.463 0.179 RESID 79 (V): H 8.046 8.046 7.635 0.411 RESID 80 (N): N 117.152 117.152 117.805 -0.653 RESID 80 (N): HA 4.368 4.368 4.558 -0.190 RESID 80 (N): CA 55.630 55.630 55.458 0.172 RESID 80 (N): CB 36.752 36.752 38.327 -1.575 RESID 80 (N): H 8.146 8.146 7.747 0.399 RESID 81 (T): N 119.140 119.140 117.574 1.566 RESID 81 (T): HA 3.795 3.795 4.120 -0.325 RESID 81 (T): CA 67.441 67.441 66.157 1.284 RESID 81 (T): CB 68.102 68.102 68.935 -0.833 RESID 81 (T): H 8.320 8.320 7.982 0.338 RESID 82 (A): N 124.957 124.957 123.348 1.609 RESID 82 (A): HA 3.789 3.789 4.109 -0.320 RESID 82 (A): CA 55.415 55.415 54.861 0.554 RESID 82 (A): CB 18.020 18.020 18.384 -0.364 RESID 82 (A): H 8.037 8.037 7.881 0.156 RESID 83 (K): N 116.190 116.190 117.284 -1.094 RESID 83 (K): HA 3.815 3.815 4.043 -0.228 RESID 83 (K): CA 60.160 60.160 58.840 1.320 RESID 83 (K): CB 32.312 32.312 32.556 -0.244 RESID 83 (K): H 8.314 8.314 7.859 0.455 RESID 84 (N): N 117.083 117.083 117.488 -0.405 RESID 84 (N): HA 4.486 4.486 4.485 0.001 RESID 84 (N): CA 55.213 55.213 54.745 0.468 RESID 84 (N): CB 38.461 38.461 38.419 0.042 RESID 84 (N): H 8.004 8.004 7.644 0.360 RESID 85 (Y): N 122.935 122.935 121.354 1.581 RESID 85 (Y): HA 4.147 4.147 4.227 -0.080 RESID 85 (Y): CA 61.408 61.408 61.387 0.021 RESID 85 (Y): CB 38.428 38.428 38.568 -0.140 RESID 85 (Y): H 7.935 7.935 7.549 0.386 RESID 86 (L): N 119.119 119.119 117.326 1.793 RESID 86 (L): HA 3.998 3.998 3.898 0.100 RESID 86 (L): CA 57.647 57.647 57.011 0.636 RESID 86 (L): CB 41.906 41.906 41.703 0.203 RESID 86 (L): H 7.810 7.810 7.447 0.363 RESID 87 (V): N 118.991 118.991 116.826 2.165 RESID 87 (V): HA 3.806 3.806 3.872 -0.066 RESID 87 (V): CA 64.989 64.989 62.705 2.284 RESID 87 (V): CB 32.126 32.126 32.019 0.107 RESID 87 (V): H 7.701 7.701 7.308 0.393 RESID 88 (A): N 123.643 123.643 122.920 0.723 RESID 88 (A): HA 4.088 4.088 4.182 -0.094 RESID 88 (A): CA 54.188 54.188 54.749 -0.561 RESID 88 (A): CB 18.460 18.460 19.083 -0.623 RESID 88 (A): H 7.978 7.978 7.415 0.563 RESID 89 (Q): N 116.659 116.659 115.498 1.161 RESID 89 (Q): HA 4.024 4.024 4.401 -0.377 RESID 89 (Q): CA 56.818 56.818 55.903 0.915 RESID 89 (Q): CB 28.776 28.776 28.864 -0.088 RESID 89 (Q): H 7.974 7.974 7.660 0.314 RESID 90 (G): N 107.464 107.464 107.778 -0.314 RESID 90 (G): CA 45.782 45.782 45.368 0.414 RESID 90 (G): H 7.967 7.967 7.959 0.008 RESID 91 (R): N 119.736 119.736 116.004 3.732 RESID 91 (R): HA 4.299 4.299 4.672 -0.373 RESID 91 (R): CA 56.216 56.216 56.380 -0.165 RESID 91 (R): CB 30.805 30.805 30.669 0.136 RESID 91 (R): H 7.824 7.824 7.560 0.264 RESID 92 (R): N 120.592 120.592 118.953 1.639 RESID 92 (R): HA 4.270 4.270 4.351 -0.081 RESID 92 (R): CA 56.451 56.451 57.066 -0.614 RESID 92 (R): CB 30.658 30.658 30.838 -0.180 RESID 92 (R): H 8.038 8.038 8.021 0.017 RESID 93 (L): N 122.274 122.274 120.378 1.896 RESID 93 (L): HA 4.258 4.258 4.448 -0.190 RESID 93 (L): CA 55.463 55.463 54.242 1.221 RESID 93 (L): CB 42.203 42.203 42.110 0.093 RESID 93 (L): H 8.147 8.147 7.944 0.203 RESID 94 (E): N 120.794 120.794 119.449 1.345 RESID 94 (E): HA 4.249 4.249 4.133 0.116 RESID 94 (E): CA 56.557 56.557 56.701 -0.144 RESID 94 (E): CB 30.103 30.103 30.272 -0.169 RESID 94 (E): H 8.241 8.241 7.705 0.536 RESID 95 (L): N 122.290 122.290 122.233 0.057 RESID 95 (L): HA 4.312 4.312 4.507 -0.195 RESID 95 (L): CA 55.080 55.080 56.039 -0.959 RESID 95 (L): CB 42.130 42.130 43.153 -1.023 RESID 95 (L): H 8.068 8.068 8.651 -0.583 N HA C CA CB H RESID 5 (L): 1.359 0.009 ----- 0.573 1.986 0.575 RESID 6 (T): 2.126 0.150 ----- -0.883 0.242 0.443 RESID 7 (D): 1.917 -0.084 ----- 0.841 -0.478 -0.042 RESID 8 (Q): -3.037 -0.223 ----- 1.449 -0.776 1.020 RESID 9 (V): 1.087 -0.331 ----- 1.924 -0.301 -0.075 RESID 10 (L): -1.101 -0.282 ----- 0.796 -0.591 -0.003 RESID 11 (V): 0.583 -0.309 ----- 0.963 0.028 1.192 RESID 12 (E): 0.315 0.040 ----- 0.824 -0.355 0.113 RESID 13 (R): -2.774 -0.144 ----- 1.045 -2.508 0.580 RESID 14 (V): 2.193 -0.373 ----- 0.769 -0.317 0.928 RESID 15 (Q): 1.390 -0.023 ----- 0.449 -0.550 1.065 RESID 16 (K): -0.694 0.063 ----- 0.208 0.210 0.231 RESID 17 (G): -1.099 ----- ----- 0.647 ----- 0.168 RESID 18 (D): -0.132 0.023 ----- -0.698 -0.446 0.630 RESID 19 (Q): -0.767 -0.212 ----- 0.866 -0.276 -0.262 RESID 20 (K): -0.143 -0.063 ----- 0.570 -0.405 0.276 RESID 21 (A): -0.043 -0.163 ----- -0.273 0.450 -0.795 RESID 22 (F): -1.522 -0.270 ----- 1.179 -1.060 0.045 RESID 23 (N): -3.409 -0.192 ----- -0.139 -0.334 -0.083 RESID 24 (L): -1.731 -0.167 ----- 0.728 0.334 -0.297 RESID 25 (L): -0.359 -0.100 ----- 0.651 -0.157 -0.260 RESID 26 (V): 0.281 0.213 ----- -0.816 -0.318 -0.297 RESID 27 (V): -0.141 0.010 ----- 0.234 0.340 0.524 RESID 28 (R): -1.078 -0.165 ----- 0.731 0.769 0.079 RESID 29 (Y): -3.277 0.123 ----- 2.420 1.424 0.141 RESID 30 (Q): 1.337 -0.211 ----- 1.481 -1.716 0.951 RESID 31 (H): 4.260 -0.181 ----- 1.617 -0.189 -0.243 RESID 32 (K): 2.694 -0.066 ----- 1.741 -0.016 0.822 RESID 33 (V): 0.275 -0.347 ----- 2.472 -0.853 0.026 RESID 34 (A): 1.282 -0.345 ----- 0.627 -0.318 0.788 RESID 35 (S): -0.161 -0.277 ----- 1.035 -0.329 0.272 RESID 36 (L): 2.641 -0.280 ----- 0.516 0.322 0.222 RESID 37 (V): -1.751 -0.450 ----- 0.964 0.186 0.326 RESID 38 (S): 0.722 -0.025 ----- 0.916 0.423 0.520 RESID 39 (R): 0.625 0.050 ----- 0.062 -0.392 0.063 RESID 40 (Y): -1.041 -0.213 ----- 1.578 1.907 0.064 RESID 41 (V): -1.384 0.134 ----- -0.358 -0.013 -0.327 RESID 42 (P): ----- -0.195 ----- -0.638 0.013 ----- RESID 43 (S): 0.382 -0.194 ----- 1.997 -0.108 0.036 RESID 44 (G): -0.226 ----- ----- 0.849 ----- 0.571 RESID 45 (D): -2.535 0.061 ----- 0.571 0.212 -0.256 RESID 46 (V): -2.458 -0.520 ----- 0.101 0.415 -0.410 RESID 47 (P): ----- -0.164 ----- 0.512 -2.858 ----- RESID 48 (D): -1.501 -0.155 ----- 0.803 -0.190 -0.152 RESID 49 (V): 1.774 -0.332 ----- 0.827 -0.846 0.036 RESID 50 (V): -0.052 -0.381 ----- 0.515 0.008 0.110 RESID 51 (Q): -2.531 -0.034 ----- 0.362 0.494 -0.015 RESID 52 (E): -0.830 0.018 ----- 0.678 -0.283 0.115 RESID 53 (A): -0.488 -0.387 ----- 0.888 -1.713 0.984 RESID 54 (F): -4.578 -0.245 ----- 2.571 -0.231 0.287 RESID 55 (I): 1.778 0.045 ----- 0.874 -0.116 -0.112 RESID 56 (K): 0.106 -0.301 ----- 1.458 -0.035 0.518 RESID 57 (A): -2.117 -0.445 ----- -0.090 -0.239 0.396 RESID 58 (Y): -3.364 -0.124 ----- 0.257 -0.582 0.186 RESID 59 (R): -0.095 -0.330 ----- 1.240 -0.120 0.685 RESID 60 (A): -1.188 0.274 ----- -0.995 0.822 0.336 RESID 61 (L): 3.981 -0.028 ----- 1.067 0.139 -0.628 RESID 62 (D): -0.447 -0.151 ----- 0.999 -0.880 -0.113 RESID 63 (S): -0.584 0.004 ----- 0.242 0.748 0.423 RESID 64 (F): 1.924 0.279 ----- -1.716 -1.202 0.009 RESID 65 (R): 8.250 -0.227 ----- 2.458 0.570 3.139 RESID 66 (G): -4.599 ----- ----- 1.455 ----- -0.561 RESID 67 (D): 1.494 0.084 ----- 0.526 -0.401 -0.261 RESID 68 (S): -1.161 -0.019 ----- -0.427 2.853 0.312 RESID 69 (A): -1.301 0.256 ----- 0.075 -0.906 1.018 RESID 70 (F): 4.777 -0.108 ----- 0.719 -0.708 0.784 RESID 71 (Y): -0.626 -0.472 ----- 0.689 -0.720 0.964 RESID 72 (T): -2.911 1.536 ----- -3.738 0.399 -1.074 RESID 73 (W): 0.799 -0.589 ----- 1.490 -0.633 -0.639 RESID 74 (L): -2.525 -0.382 ----- 0.263 0.100 0.251 RESID 75 (Y): 1.042 -0.806 ----- -0.996 -0.063 0.585 RESID 76 (R): -0.577 -0.414 ----- -1.865 -2.101 -0.653 RESID 77 (I): -1.769 -0.751 ----- 1.045 -0.207 0.203 RESID 78 (A): 2.510 -0.472 ----- 0.924 -0.309 0.988 RESID 79 (V): -0.257 -0.731 ----- 2.433 0.179 0.411 RESID 80 (N): -0.653 -0.190 ----- 0.172 -1.575 0.399 RESID 81 (T): 1.566 -0.325 ----- 1.284 -0.833 0.338 RESID 82 (A): 1.609 -0.320 ----- 0.554 -0.364 0.156 RESID 83 (K): -1.094 -0.228 ----- 1.320 -0.244 0.455 RESID 84 (N): -0.405 0.001 ----- 0.468 0.042 0.360 RESID 85 (Y): 1.581 -0.080 ----- 0.021 -0.140 0.386 RESID 86 (L): 1.793 0.100 ----- 0.636 0.203 0.363 RESID 87 (V): 2.165 -0.066 ----- 2.284 0.107 0.393 RESID 88 (A): 0.723 -0.094 ----- -0.561 -0.623 0.563 RESID 89 (Q): 1.161 -0.377 ----- 0.915 -0.088 0.314 RESID 90 (G): -0.314 ----- ----- 0.414 ----- 0.008 RESID 91 (R): 3.732 -0.373 ----- -0.165 0.136 0.264 RESID 92 (R): 1.639 -0.081 ----- -0.614 -0.180 0.017 RESID 93 (L): 1.896 -0.190 ----- 1.221 0.093 0.203 RESID 94 (E): 1.345 0.116 ----- -0.144 -0.169 0.536 RESID 95 (L): 0.057 -0.195 ----- -0.959 -1.023 -0.583 DATA CS_STAT_INFO N RMS: 2.077 ppm Count: 90 Average Difference: -0.096 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 96 Average Difference: 0.123 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 92 Average Difference: -0.568 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 88 Average Difference: 0.195 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 90 Average Difference: -0.245 +/- 0.547 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 116.306 5.542 RESID 4 (Q): HA 4.307 4.307 4.132 0.175 RESID 4 (Q): CA 55.724 55.724 56.622 -0.898 RESID 4 (Q): CB 29.297 29.297 28.457 0.840 RESID 4 (Q): H 8.500 8.500 7.873 0.627 RESID 5 (L): N 124.347 124.347 120.867 3.480 RESID 5 (L): HA 4.548 4.548 4.707 -0.159 RESID 5 (L): CA 53.785 53.785 54.040 -0.255 RESID 5 (L): CB 41.886 41.886 40.008 1.878 RESID 5 (L): H 8.565 8.565 8.501 0.064 RESID 6 (T): N 114.442 114.442 112.254 2.188 RESID 6 (T): HA 4.353 4.353 4.230 0.123 RESID 6 (T): CA 61.195 61.195 61.696 -0.501 RESID 6 (T): CB 70.541 70.541 70.086 0.455 RESID 6 (T): H 7.950 7.950 7.324 0.626 RESID 7 (D): N 120.959 120.959 119.100 1.859 RESID 7 (D): HA 4.197 4.197 4.346 -0.149 RESID 7 (D): CA 57.820 57.820 57.553 0.267 RESID 7 (D): CB 39.621 39.621 40.414 -0.793 RESID 7 (D): H 9.008 9.008 8.993 0.015 RESID 8 (Q): N 116.649 116.649 118.208 -1.559 RESID 8 (Q): HA 4.012 4.012 4.139 -0.127 RESID 8 (Q): CA 59.746 59.746 58.536 1.210 RESID 8 (Q): CB 28.188 28.188 28.943 -0.755 RESID 8 (Q): H 8.561 8.561 7.668 0.893 RESID 9 (V): N 120.579 120.579 116.850 3.729 RESID 9 (V): HA 3.760 3.760 4.322 -0.562 RESID 9 (V): CA 66.108 66.108 64.144 1.964 RESID 9 (V): CB 31.558 31.558 31.495 0.063 RESID 9 (V): H 7.450 7.450 7.544 -0.094 RESID 10 (L): N 119.806 119.806 122.019 -2.213 RESID 10 (L): HA 3.917 3.917 4.192 -0.275 RESID 10 (L): CA 58.415 58.415 57.681 0.734 RESID 10 (L): CB 41.299 41.299 41.895 -0.596 RESID 10 (L): H 7.865 7.865 7.419 0.446 RESID 11 (V): N 119.041 119.041 118.692 0.349 RESID 11 (V): HA 3.280 3.280 3.448 -0.168 RESID 11 (V): CA 67.631 67.631 66.517 1.114 RESID 11 (V): CB 31.723 31.723 31.357 0.366 RESID 11 (V): H 8.734 8.734 7.998 0.736 RESID 12 (E): N 119.018 119.018 118.956 0.062 RESID 12 (E): HA 4.110 4.110 4.055 0.055 RESID 12 (E): CA 59.514 59.514 58.826 0.688 RESID 12 (E): CB 28.603 28.603 29.281 -0.678 RESID 12 (E): H 7.802 7.802 7.567 0.235 RESID 13 (R): N 117.242 117.242 119.965 -2.723 RESID 13 (R): HA 4.011 4.011 4.134 -0.123 RESID 13 (R): CA 60.016 60.016 59.068 0.948 RESID 13 (R): CB 27.737 27.737 30.201 -2.464 RESID 13 (R): H 8.107 8.107 7.790 0.317 RESID 14 (V): N 121.430 121.430 119.183 2.247 RESID 14 (V): HA 3.767 3.767 4.134 -0.367 RESID 14 (V): CA 66.462 66.462 65.562 0.900 RESID 14 (V): CB 31.616 31.616 31.982 -0.366 RESID 14 (V): H 8.435 8.435 7.520 0.915 RESID 15 (Q): N 120.667 120.667 119.060 1.607 RESID 15 (Q): HA 4.088 4.088 4.095 -0.007 RESID 15 (Q): CA 58.628 58.628 58.157 0.471 RESID 15 (Q): CB 27.995 27.995 28.422 -0.427 RESID 15 (Q): H 8.670 8.670 7.680 0.990 RESID 16 (K): N 116.797 116.797 117.296 -0.499 RESID 16 (K): HA 4.374 4.374 4.294 0.080 RESID 16 (K): CA 56.278 56.278 56.026 0.252 RESID 16 (K): CB 32.299 32.299 32.554 -0.255 RESID 16 (K): H 7.700 7.700 7.543 0.157 RESID 17 (G): N 107.001 107.001 107.933 -0.932 RESID 17 (G): CA 45.608 45.608 45.084 0.524 RESID 17 (G): H 7.927 7.927 7.736 0.191 RESID 18 (D): N 121.666 121.666 121.672 -0.006 RESID 18 (D): HA 4.769 4.769 4.697 0.072 RESID 18 (D): CA 52.999 52.999 53.950 -0.951 RESID 18 (D): CB 40.814 40.814 41.557 -0.743 RESID 18 (D): H 8.255 8.255 7.595 0.660 RESID 19 (Q): N 124.874 124.874 126.142 -1.268 RESID 19 (Q): HA 4.150 4.150 4.343 -0.193 RESID 19 (Q): CA 58.922 58.922 58.051 0.871 RESID 19 (Q): CB 28.759 28.759 28.976 -0.216 RESID 19 (Q): H 8.392 8.392 8.781 -0.389 RESID 20 (K): N 119.006 119.006 119.315 -0.309 RESID 20 (K): HA 4.118 4.118 4.203 -0.085 RESID 20 (K): CA 58.642 58.642 58.002 0.640 RESID 20 (K): CB 31.678 31.678 32.172 -0.494 RESID 20 (K): H 8.348 8.348 8.351 -0.003 RESID 21 (A): N 121.687 121.687 121.903 -0.216 RESID 21 (A): HA 4.010 4.010 4.178 -0.168 RESID 21 (A): CA 54.485 54.485 54.807 -0.322 RESID 21 (A): CB 18.634 18.634 18.210 0.424 RESID 21 (A): H 7.500 7.500 8.329 -0.829 RESID 22 (F): N 117.219 117.219 118.626 -1.407 RESID 22 (F): HA 3.994 3.994 4.276 -0.282 RESID 22 (F): CA 61.907 61.907 60.707 1.200 RESID 22 (F): CB 38.571 38.571 39.608 -1.037 RESID 22 (F): H 7.810 7.810 7.819 -0.009 RESID 23 (N): N 115.600 115.600 119.075 -3.475 RESID 23 (N): HA 4.163 4.163 4.333 -0.170 RESID 23 (N): CA 56.264 56.264 56.462 -0.198 RESID 23 (N): CB 38.131 38.131 38.458 -0.327 RESID 23 (N): H 7.711 7.711 7.704 0.007 RESID 24 (L): N 117.605 117.605 119.527 -1.922 RESID 24 (L): HA 3.999 3.999 4.123 -0.124 RESID 24 (L): CA 57.811 57.811 57.297 0.514 RESID 24 (L): CB 41.367 41.367 41.034 0.333 RESID 24 (L): H 7.344 7.344 7.635 -0.291 RESID 25 (L): N 120.426 120.426 120.914 -0.488 RESID 25 (L): HA 3.938 3.938 4.142 -0.204 RESID 25 (L): CA 57.863 57.863 57.136 0.727 RESID 25 (L): CB 41.479 41.479 41.580 -0.101 RESID 25 (L): H 7.036 7.036 7.253 -0.217 RESID 26 (V): N 119.676 119.676 119.318 0.358 RESID 26 (V): HA 2.857 2.857 2.673 0.184 RESID 26 (V): CA 65.821 65.821 66.360 -0.539 RESID 26 (V): CB 30.816 30.816 30.921 -0.105 RESID 26 (V): H 7.369 7.369 7.578 -0.209 RESID 27 (V): N 117.098 117.098 117.246 -0.148 RESID 27 (V): HA 3.542 3.542 3.622 -0.080 RESID 27 (V): CA 65.837 65.837 65.176 0.661 RESID 27 (V): CB 31.728 31.728 30.823 0.905 RESID 27 (V): H 7.816 7.816 7.454 0.362 RESID 28 (R): N 118.592 118.592 118.122 0.470 RESID 28 (R): HA 3.838 3.838 4.058 -0.220 RESID 28 (R): CA 59.356 59.356 58.520 0.836 RESID 28 (R): CB 31.069 31.069 30.354 0.715 RESID 28 (R): H 7.491 7.491 7.396 0.095 RESID 29 (Y): N 112.635 112.635 116.083 -3.448 RESID 29 (Y): HA 4.945 4.945 4.794 0.151 RESID 29 (Y): CA 60.438 60.438 57.876 2.562 RESID 29 (Y): CB 40.619 40.619 39.849 0.770 RESID 29 (Y): H 7.675 7.675 7.483 0.192 RESID 30 (Q): N 123.043 123.043 121.259 1.784 RESID 30 (Q): HA 4.119 4.119 4.318 -0.199 RESID 30 (Q): CA 61.409 61.409 59.651 1.758 RESID 30 (Q): CB 26.933 26.933 28.197 -1.264 RESID 30 (Q): H 9.056 9.056 8.359 0.697 RESID 31 (H): N 118.704 118.704 115.718 2.986 RESID 31 (H): HA 4.435 4.435 4.513 -0.078 RESID 31 (H): CA 59.580 59.580 57.851 1.729 RESID 31 (H): CB 29.396 29.396 29.424 -0.028 RESID 31 (H): H 8.616 8.616 8.705 -0.089 RESID 32 (K): N 122.594 122.594 120.901 1.693 RESID 32 (K): HA 4.029 4.029 4.034 -0.005 RESID 32 (K): CA 59.869 59.869 59.053 0.815 RESID 32 (K): CB 32.580 32.580 32.099 0.481 RESID 32 (K): H 7.848 7.848 6.894 0.954 RESID 33 (V): N 119.621 119.621 119.245 0.376 RESID 33 (V): HA 3.480 3.480 3.672 -0.192 RESID 33 (V): CA 66.671 66.671 64.858 1.813 RESID 33 (V): CB 31.142 31.142 31.503 -0.361 RESID 33 (V): H 8.653 8.653 8.452 0.201 RESID 34 (A): N 122.622 122.622 121.499 1.123 RESID 34 (A): HA 3.736 3.736 4.042 -0.306 RESID 34 (A): CA 55.762 55.762 54.844 0.917 RESID 34 (A): CB 17.681 17.681 18.323 -0.642 RESID 34 (A): H 8.498 8.498 7.728 0.770 RESID 35 (S): N 113.674 113.674 114.367 -0.693 RESID 35 (S): HA 4.040 4.040 4.253 -0.213 RESID 35 (S): CA 61.765 61.765 60.574 1.191 RESID 35 (S): CB 62.766 62.766 63.320 -0.554 RESID 35 (S): H 7.897 7.897 7.528 0.369 RESID 36 (L): N 123.203 123.203 122.549 0.654 RESID 36 (L): HA 3.992 3.992 4.202 -0.210 RESID 36 (L): CA 57.863 57.863 57.380 0.483 RESID 36 (L): CB 42.718 42.718 41.876 0.842 RESID 36 (L): H 7.494 7.494 7.194 0.300 RESID 37 (V): N 114.122 114.122 116.105 -1.983 RESID 37 (V): HA 3.627 3.627 4.097 -0.470 RESID 37 (V): CA 65.879 65.879 64.949 0.930 RESID 37 (V): CB 31.214 31.214 31.121 0.093 RESID 37 (V): H 8.530 8.530 8.328 0.202 RESID 38 (S): N 116.259 116.259 115.503 0.756 RESID 38 (S): HA 4.276 4.276 4.313 -0.037 RESID 38 (S): CA 60.898 60.898 59.986 0.912 RESID 38 (S): CB 63.143 63.143 62.675 0.468 RESID 38 (S): H 8.136 8.136 7.604 0.532 RESID 39 (R): N 119.029 119.029 118.473 0.556 RESID 39 (R): HA 3.995 3.995 3.948 0.047 RESID 39 (R): CA 57.640 57.640 57.597 0.043 RESID 39 (R): CB 29.719 29.719 30.102 -0.383 RESID 39 (R): H 7.310 7.310 7.231 0.079 RESID 40 (Y): N 114.123 114.123 115.228 -1.105 RESID 40 (Y): HA 4.472 4.472 4.687 -0.215 RESID 40 (Y): CA 59.298 59.298 57.796 1.502 RESID 40 (Y): CB 42.809 42.809 40.965 1.844 RESID 40 (Y): H 7.786 7.786 7.738 0.048 RESID 41 (V): N 112.721 112.721 114.165 -1.444 RESID 41 (V): HA 4.853 4.853 4.718 0.135 RESID 41 (V): CA 57.942 57.942 58.263 -0.321 RESID 41 (V): CB 33.171 33.171 33.419 -0.248 RESID 41 (V): H 7.388 7.388 7.877 -0.489 RESID 42 (P): HA 4.415 4.415 4.724 -0.309 RESID 42 (P): CA 62.645 62.645 62.665 -0.020 RESID 42 (P): CB 32.603 32.603 32.749 -0.146 RESID 43 (S): N 116.784 116.784 116.573 0.211 RESID 43 (S): HA 4.009 4.009 4.164 -0.155 RESID 43 (S): CA 62.098 62.098 60.359 1.739 RESID 43 (S): CB 62.862 62.862 62.607 0.255 RESID 43 (S): H 8.602 8.602 8.563 0.039 RESID 44 (G): N 107.756 107.756 109.049 -1.293 RESID 44 (G): CA 46.503 46.503 45.682 0.821 RESID 44 (G): H 8.812 8.812 8.218 0.594 RESID 45 (D): N 117.822 117.822 119.790 -1.968 RESID 45 (D): HA 4.875 4.875 4.798 0.077 RESID 45 (D): CA 54.770 54.770 53.998 0.772 RESID 45 (D): CB 42.593 42.593 42.235 0.358 RESID 45 (D): H 7.764 7.764 7.996 -0.232 RESID 46 (V): N 119.385 119.385 121.883 -2.498 RESID 46 (V): HA 3.233 3.233 3.730 -0.497 RESID 46 (V): CA 68.546 68.546 68.438 0.108 RESID 46 (V): CB 29.851 29.851 29.441 0.410 RESID 46 (V): H 7.148 7.148 7.502 -0.354 RESID 47 (P): HA 4.113 4.113 4.270 -0.157 RESID 47 (P): CA 66.527 66.527 65.898 0.629 RESID 47 (P): CB 28.496 28.496 31.364 -2.868 RESID 48 (D): N 116.654 116.654 118.385 -1.731 RESID 48 (D): HA 4.384 4.384 4.537 -0.153 RESID 48 (D): CA 57.268 57.268 56.454 0.814 RESID 48 (D): CB 40.657 40.657 40.925 -0.268 RESID 48 (D): H 7.473 7.473 7.574 -0.101 RESID 49 (V): N 121.848 121.848 120.256 1.592 RESID 49 (V): HA 3.364 3.364 3.707 -0.343 RESID 49 (V): CA 66.354 66.354 65.656 0.698 RESID 49 (V): CB 30.961 30.961 31.786 -0.825 RESID 49 (V): H 7.600 7.600 7.709 -0.109 RESID 50 (V): N 119.961 119.961 120.505 -0.544 RESID 50 (V): HA 3.176 3.176 3.561 -0.385 RESID 50 (V): CA 67.270 67.270 66.654 0.616 RESID 50 (V): CB 31.662 31.662 31.668 -0.006 RESID 50 (V): H 8.567 8.567 8.427 0.140 RESID 51 (Q): N 116.203 116.203 118.716 -2.513 RESID 51 (Q): HA 4.204 4.204 4.207 -0.003 RESID 51 (Q): CA 59.334 59.334 58.964 0.370 RESID 51 (Q): CB 28.717 28.717 28.230 0.487 RESID 51 (Q): H 7.802 7.802 7.813 -0.011 RESID 52 (E): N 119.616 119.616 120.825 -1.209 RESID 52 (E): HA 4.085 4.085 4.144 -0.059 RESID 52 (E): CA 59.267 59.267 58.453 0.814 RESID 52 (E): CB 29.178 29.178 29.421 -0.243 RESID 52 (E): H 7.880 7.880 7.839 0.041 RESID 53 (A): N 120.964 120.964 121.738 -0.774 RESID 53 (A): HA 3.713 3.713 4.075 -0.362 RESID 53 (A): CA 55.176 55.176 54.384 0.792 RESID 53 (A): CB 16.573 16.573 18.255 -1.682 RESID 53 (A): H 8.381 8.381 7.429 0.952 RESID 54 (F): N 113.370 113.370 117.677 -4.307 RESID 54 (F): HA 4.329 4.329 4.596 -0.267 RESID 54 (F): CA 63.496 63.496 60.956 2.540 RESID 54 (F): CB 39.097 39.097 39.337 -0.240 RESID 54 (F): H 7.942 7.942 7.696 0.246 RESID 55 (I): N 121.983 121.983 120.246 1.737 RESID 55 (I): HA 3.946 3.946 3.878 0.068 RESID 55 (I): CA 64.969 64.969 64.137 0.832 RESID 55 (I): CB 37.589 37.589 37.711 -0.122 RESID 55 (I): H 8.373 8.373 8.495 -0.122 RESID 56 (K): N 120.661 120.661 120.537 0.124 RESID 56 (K): HA 3.860 3.860 4.154 -0.294 RESID 56 (K): CA 59.835 59.835 58.386 1.449 RESID 56 (K): CB 31.904 31.904 31.933 -0.029 RESID 56 (K): H 8.318 8.318 7.907 0.411 RESID 57 (A): N 119.884 119.884 122.077 -2.193 RESID 57 (A): HA 3.784 3.784 4.206 -0.422 RESID 57 (A): CA 54.552 54.552 54.677 -0.125 RESID 57 (A): CB 18.251 18.251 18.474 -0.223 RESID 57 (A): H 7.937 7.937 7.502 0.435 RESID 58 (Y): N 116.541 116.541 119.754 -3.213 RESID 58 (Y): HA 3.549 3.549 3.686 -0.137 RESID 58 (Y): CA 61.528 61.528 61.351 0.177 RESID 58 (Y): CB 37.885 37.885 38.400 -0.515 RESID 58 (Y): H 8.404 8.404 8.237 0.167 RESID 59 (R): N 116.321 116.321 116.884 -0.563 RESID 59 (R): HA 3.791 3.791 4.163 -0.372 RESID 59 (R): CA 58.500 58.500 57.475 1.025 RESID 59 (R): CB 30.268 30.268 30.241 0.027 RESID 59 (R): H 8.404 8.404 7.784 0.620 RESID 60 (A): N 118.867 118.867 120.419 -1.552 RESID 60 (A): HA 4.879 4.879 4.553 0.326 RESID 60 (A): CA 51.372 51.372 52.069 -0.697 RESID 60 (A): CB 20.539 20.539 19.765 0.774 RESID 60 (A): H 7.630 7.630 7.493 0.137 RESID 61 (L): N 124.902 124.902 120.930 3.972 RESID 61 (L): HA 4.094 4.094 4.126 -0.032 RESID 61 (L): CA 58.442 58.442 57.379 1.063 RESID 61 (L): CB 42.290 42.290 42.178 0.112 RESID 61 (L): H 7.598 7.598 8.221 -0.623 RESID 62 (D): N 117.094 117.094 118.757 -1.663 RESID 62 (D): HA 4.345 4.345 4.512 -0.167 RESID 62 (D): CA 56.690 56.690 55.857 0.833 RESID 62 (D): CB 39.812 39.812 40.647 -0.835 RESID 62 (D): H 8.686 8.686 8.797 -0.111 RESID 63 (S): N 112.854 112.854 114.701 -1.847 RESID 63 (S): HA 4.554 4.554 4.473 0.081 RESID 63 (S): CA 58.052 58.052 57.079 0.973 RESID 63 (S): CB 64.719 64.719 64.441 0.278 RESID 63 (S): H 7.969 7.969 7.404 0.565 RESID 64 (F): N 125.623 125.623 124.816 0.807 RESID 64 (F): HA 4.238 4.238 4.010 0.228 RESID 64 (F): CA 56.826 56.826 58.620 -1.794 RESID 64 (F): CB 38.210 38.210 39.270 -1.060 RESID 64 (F): H 7.383 7.383 7.419 -0.036 RESID 65 (R): N 133.273 133.273 124.424 8.849 RESID 65 (R): HA 3.861 3.861 4.118 -0.257 RESID 65 (R): CA 57.826 57.826 55.603 2.223 RESID 65 (R): CB 31.054 31.054 30.640 0.414 RESID 65 (R): H 10.968 10.968 7.796 3.172 RESID 66 (G): N 103.283 103.283 106.701 -3.418 RESID 66 (G): CA 46.309 46.309 44.775 1.534 RESID 66 (G): H 5.673 5.673 6.290 -0.617 RESID 67 (D): N 120.001 120.001 118.951 1.050 RESID 67 (D): HA 4.551 4.551 4.512 0.039 RESID 67 (D): CA 55.488 55.488 54.984 0.504 RESID 67 (D): CB 40.655 40.655 40.916 -0.262 RESID 67 (D): H 7.960 7.960 8.121 -0.161 RESID 68 (S): N 110.787 110.787 112.336 -1.549 RESID 68 (S): HA 4.633 4.633 4.647 -0.014 RESID 68 (S): CA 56.762 56.762 57.537 -0.775 RESID 68 (S): CB 67.439 67.439 65.077 2.362 RESID 68 (S): H 7.692 7.692 7.390 0.302 RESID 69 (A): N 122.464 122.464 124.711 -2.247 RESID 69 (A): HA 4.692 4.692 4.533 0.159 RESID 69 (A): CA 52.674 52.674 52.559 0.114 RESID 69 (A): CB 18.751 18.751 19.620 -0.869 RESID 69 (A): H 9.726 9.726 8.673 1.053 RESID 70 (F): N 127.188 127.188 121.978 5.210 RESID 70 (F): HA 4.085 4.085 4.185 -0.100 RESID 70 (F): CA 62.108 62.108 60.775 1.333 RESID 70 (F): CB 39.054 39.054 39.620 -0.566 RESID 70 (F): H 9.774 9.774 8.925 0.849 RESID 71 (Y): N 117.533 117.533 118.059 -0.526 RESID 71 (Y): HA 3.449 3.449 3.939 -0.490 RESID 71 (Y): CA 61.684 61.684 61.106 0.578 RESID 71 (Y): CB 37.072 37.072 37.966 -0.894 RESID 71 (Y): H 9.720 9.720 8.555 1.165 RESID 72 (T): N 114.574 114.574 117.310 -2.736 RESID 72 (T): HA 5.436 5.436 3.907 1.529 RESID 72 (T): CA 63.426 63.426 66.248 -2.822 RESID 72 (T): CB 68.762 68.762 68.541 0.221 RESID 72 (T): H 6.675 6.675 7.756 -1.081 RESID 73 (W): N 123.561 123.561 123.021 0.540 RESID 73 (W): HA 3.956 3.956 4.493 -0.537 RESID 73 (W): CA 62.112 62.112 60.816 1.296 RESID 73 (W): CB 28.971 28.971 29.626 -0.655 RESID 73 (W): H 6.924 6.924 7.518 -0.594 RESID 74 (L): N 118.760 118.760 121.462 -2.702 RESID 74 (L): HA 2.960 2.960 3.395 -0.435 RESID 74 (L): CA 57.105 57.105 57.052 0.053 RESID 74 (L): CB 41.503 41.503 41.441 0.062 RESID 74 (L): H 7.903 7.903 7.779 0.124 RESID 75 (Y): N 119.616 119.616 119.062 0.554 RESID 75 (Y): HA 2.928 2.928 3.760 -0.832 RESID 75 (Y): CA 60.187 60.187 61.414 -1.227 RESID 75 (Y): CB 37.987 37.987 38.015 -0.028 RESID 75 (Y): H 8.717 8.717 8.089 0.628 RESID 76 (R): N 116.789 116.789 119.016 -2.227 RESID 76 (R): HA 3.634 3.634 4.050 -0.416 RESID 76 (R): CA 56.003 56.003 58.203 -2.200 RESID 76 (R): CB 27.476 27.476 29.195 -1.719 RESID 76 (R): H 6.809 6.809 7.408 -0.599 RESID 77 (I): N 117.721 117.721 119.063 -1.342 RESID 77 (I): HA 2.853 2.853 3.577 -0.724 RESID 77 (I): CA 65.599 65.599 64.359 1.240 RESID 77 (I): CB 36.937 36.937 37.384 -0.447 RESID 77 (I): H 7.316 7.316 7.318 -0.002 RESID 78 (A): N 125.528 125.528 123.460 2.068 RESID 78 (A): HA 3.369 3.369 3.804 -0.435 RESID 78 (A): CA 55.876 55.876 54.992 0.884 RESID 78 (A): CB 17.833 17.833 17.994 -0.161 RESID 78 (A): H 8.788 8.788 7.425 1.363 RESID 79 (V): N 117.392 117.392 116.901 0.491 RESID 79 (V): HA 2.819 2.819 3.479 -0.660 RESID 79 (V): CA 67.174 67.174 65.023 2.151 RESID 79 (V): CB 31.642 31.642 31.914 -0.272 RESID 79 (V): H 8.046 8.046 7.602 0.444 RESID 80 (N): N 117.152 117.152 117.694 -0.542 RESID 80 (N): HA 4.368 4.368 4.547 -0.179 RESID 80 (N): CA 55.630 55.630 55.378 0.252 RESID 80 (N): CB 36.752 36.752 38.114 -1.362 RESID 80 (N): H 8.146 8.146 7.617 0.529 RESID 81 (T): N 119.140 119.140 117.480 1.660 RESID 81 (T): HA 3.795 3.795 4.043 -0.248 RESID 81 (T): CA 67.441 67.441 65.964 1.477 RESID 81 (T): CB 68.102 68.102 68.845 -0.743 RESID 81 (T): H 8.320 8.320 8.093 0.227 RESID 82 (A): N 124.957 124.957 122.987 1.970 RESID 82 (A): HA 3.789 3.789 4.085 -0.296 RESID 82 (A): CA 55.415 55.415 54.812 0.603 RESID 82 (A): CB 18.020 18.020 18.389 -0.369 RESID 82 (A): H 8.037 8.037 7.695 0.342 RESID 83 (K): N 116.190 116.190 117.115 -0.925 RESID 83 (K): HA 3.815 3.815 4.048 -0.233 RESID 83 (K): CA 60.160 60.160 58.723 1.437 RESID 83 (K): CB 32.312 32.312 32.495 -0.183 RESID 83 (K): H 8.314 8.314 7.611 0.703 RESID 84 (N): N 117.083 117.083 117.793 -0.710 RESID 84 (N): HA 4.486 4.486 4.485 0.001 RESID 84 (N): CA 55.213 55.213 54.929 0.284 RESID 84 (N): CB 38.461 38.461 38.470 -0.009 RESID 84 (N): H 8.004 8.004 7.722 0.282 RESID 85 (Y): N 122.935 122.935 120.975 1.960 RESID 85 (Y): HA 4.147 4.147 4.284 -0.137 RESID 85 (Y): CA 61.408 61.408 61.314 0.094 RESID 85 (Y): CB 38.428 38.428 38.714 -0.285 RESID 85 (Y): H 7.935 7.935 7.633 0.302 RESID 86 (L): N 119.119 119.119 117.744 1.375 RESID 86 (L): HA 3.998 3.998 3.930 0.068 RESID 86 (L): CA 57.647 57.647 57.306 0.341 RESID 86 (L): CB 41.906 41.906 41.942 -0.036 RESID 86 (L): H 7.810 7.810 7.618 0.192 RESID 87 (V): N 118.991 118.991 113.444 5.547 RESID 87 (V): HA 3.806 3.806 4.077 -0.271 RESID 87 (V): CA 64.989 64.989 63.617 1.372 RESID 87 (V): CB 32.126 32.126 30.889 1.237 RESID 87 (V): H 7.701 7.701 7.206 0.495 RESID 88 (A): N 123.643 123.643 123.481 0.162 RESID 88 (A): HA 4.088 4.088 4.106 -0.018 RESID 88 (A): CA 54.188 54.188 54.549 -0.361 RESID 88 (A): CB 18.460 18.460 18.821 -0.361 RESID 88 (A): H 7.978 7.978 7.395 0.583 RESID 89 (Q): N 116.659 116.659 113.930 2.729 RESID 89 (Q): HA 4.024 4.024 4.377 -0.353 RESID 89 (Q): CA 56.818 56.818 55.057 1.761 RESID 89 (Q): CB 28.776 28.776 29.183 -0.407 RESID 89 (Q): H 7.974 7.974 7.333 0.641 RESID 90 (G): N 107.464 107.464 108.848 -1.384 RESID 90 (G): CA 45.782 45.782 45.024 0.758 RESID 90 (G): H 7.967 7.967 8.487 -0.520 RESID 91 (R): N 119.736 119.736 117.510 2.226 RESID 91 (R): HA 4.299 4.299 4.626 -0.327 RESID 91 (R): CA 56.216 56.216 54.136 2.080 RESID 91 (R): CB 30.805 30.805 32.609 -1.804 RESID 91 (R): H 7.824 7.824 7.329 0.495 RESID 92 (R): N 120.592 120.592 119.262 1.330 RESID 92 (R): HA 4.270 4.270 3.973 0.297 RESID 92 (R): CA 56.451 56.451 56.693 -0.242 RESID 92 (R): CB 30.658 30.658 30.864 -0.206 RESID 92 (R): H 8.038 8.038 8.681 -0.643 RESID 93 (L): N 122.274 122.274 119.921 2.353 RESID 93 (L): HA 4.258 4.258 4.004 0.254 RESID 93 (L): CA 55.463 55.463 56.040 -0.577 RESID 93 (L): CB 42.203 42.203 40.306 1.897 RESID 93 (L): H 8.147 8.147 8.668 -0.521 RESID 94 (E): N 120.794 120.794 118.088 2.706 RESID 94 (E): HA 4.249 4.249 4.267 -0.018 RESID 94 (E): CA 56.557 56.557 56.498 0.059 RESID 94 (E): CB 30.103 30.103 30.053 0.050 RESID 94 (E): H 8.241 8.241 7.724 0.517 RESID 95 (L): N 122.290 122.290 120.147 2.143 RESID 95 (L): HA 4.312 4.312 4.041 0.271 RESID 95 (L): CA 55.080 55.080 55.728 -0.648 RESID 95 (L): CB 42.130 42.130 41.419 0.711 RESID 95 (L): H 8.068 8.068 8.513 -0.445 N HA C CA CB H RESID 5 (L): 3.480 -0.159 ----- -0.255 1.878 0.064 RESID 6 (T): 2.188 0.123 ----- -0.501 0.455 0.626 RESID 7 (D): 1.859 -0.149 ----- 0.267 -0.793 0.015 RESID 8 (Q): -1.559 -0.127 ----- 1.210 -0.755 0.893 RESID 9 (V): 3.729 -0.562 ----- 1.964 0.063 -0.094 RESID 10 (L): -2.213 -0.275 ----- 0.734 -0.596 0.446 RESID 11 (V): 0.349 -0.168 ----- 1.114 0.366 0.736 RESID 12 (E): 0.062 0.055 ----- 0.688 -0.678 0.235 RESID 13 (R): -2.723 -0.123 ----- 0.948 -2.464 0.317 RESID 14 (V): 2.247 -0.367 ----- 0.900 -0.366 0.915 RESID 15 (Q): 1.607 -0.007 ----- 0.471 -0.427 0.990 RESID 16 (K): -0.499 0.080 ----- 0.252 -0.255 0.157 RESID 17 (G): -0.932 ----- ----- 0.524 ----- 0.191 RESID 18 (D): -0.006 0.072 ----- -0.951 -0.743 0.660 RESID 19 (Q): -1.268 -0.193 ----- 0.871 -0.216 -0.389 RESID 20 (K): -0.309 -0.085 ----- 0.640 -0.494 -0.003 RESID 21 (A): -0.216 -0.168 ----- -0.322 0.424 -0.829 RESID 22 (F): -1.407 -0.282 ----- 1.200 -1.037 -0.009 RESID 23 (N): -3.475 -0.170 ----- -0.198 -0.327 0.007 RESID 24 (L): -1.922 -0.124 ----- 0.514 0.333 -0.291 RESID 25 (L): -0.488 -0.204 ----- 0.727 -0.101 -0.217 RESID 26 (V): 0.358 0.184 ----- -0.539 -0.105 -0.209 RESID 27 (V): -0.148 -0.080 ----- 0.661 0.905 0.362 RESID 28 (R): 0.470 -0.220 ----- 0.836 0.715 0.095 RESID 29 (Y): -3.448 0.151 ----- 2.562 0.770 0.192 RESID 30 (Q): 1.784 -0.199 ----- 1.758 -1.264 0.697 RESID 31 (H): 2.986 -0.078 ----- 1.729 -0.028 -0.089 RESID 32 (K): 1.693 -0.005 ----- 0.815 0.481 0.954 RESID 33 (V): 0.376 -0.192 ----- 1.813 -0.361 0.201 RESID 34 (A): 1.123 -0.306 ----- 0.917 -0.642 0.770 RESID 35 (S): -0.693 -0.213 ----- 1.191 -0.554 0.369 RESID 36 (L): 0.654 -0.210 ----- 0.483 0.842 0.300 RESID 37 (V): -1.983 -0.470 ----- 0.930 0.093 0.202 RESID 38 (S): 0.756 -0.037 ----- 0.912 0.468 0.532 RESID 39 (R): 0.556 0.047 ----- 0.043 -0.383 0.079 RESID 40 (Y): -1.105 -0.215 ----- 1.502 1.844 0.048 RESID 41 (V): -1.444 0.135 ----- -0.321 -0.248 -0.489 RESID 42 (P): ----- -0.309 ----- -0.020 -0.146 ----- RESID 43 (S): 0.211 -0.155 ----- 1.739 0.255 0.039 RESID 44 (G): -1.293 ----- ----- 0.821 ----- 0.594 RESID 45 (D): -1.968 0.077 ----- 0.772 0.358 -0.232 RESID 46 (V): -2.498 -0.497 ----- 0.108 0.410 -0.354 RESID 47 (P): ----- -0.157 ----- 0.629 -2.868 ----- RESID 48 (D): -1.731 -0.153 ----- 0.814 -0.268 -0.101 RESID 49 (V): 1.592 -0.343 ----- 0.698 -0.825 -0.109 RESID 50 (V): -0.544 -0.385 ----- 0.616 -0.006 0.140 RESID 51 (Q): -2.513 -0.003 ----- 0.370 0.487 -0.011 RESID 52 (E): -1.209 -0.059 ----- 0.814 -0.243 0.041 RESID 53 (A): -0.774 -0.362 ----- 0.792 -1.682 0.952 RESID 54 (F): -4.307 -0.267 ----- 2.540 -0.240 0.246 RESID 55 (I): 1.737 0.068 ----- 0.832 -0.122 -0.122 RESID 56 (K): 0.124 -0.294 ----- 1.449 -0.029 0.411 RESID 57 (A): -2.193 -0.422 ----- -0.125 -0.223 0.435 RESID 58 (Y): -3.213 -0.137 ----- 0.177 -0.515 0.167 RESID 59 (R): -0.563 -0.372 ----- 1.025 0.027 0.620 RESID 60 (A): -1.552 0.326 ----- -0.697 0.774 0.137 RESID 61 (L): 3.972 -0.032 ----- 1.063 0.112 -0.623 RESID 62 (D): -1.663 -0.167 ----- 0.833 -0.835 -0.111 RESID 63 (S): -1.847 0.081 ----- 0.973 0.278 0.565 RESID 64 (F): 0.807 0.228 ----- -1.794 -1.060 -0.036 RESID 65 (R): 8.849 -0.257 ----- 2.223 0.414 3.172 RESID 66 (G): -3.418 ----- ----- 1.534 ----- -0.617 RESID 67 (D): 1.050 0.039 ----- 0.504 -0.262 -0.161 RESID 68 (S): -1.549 -0.014 ----- -0.775 2.362 0.302 RESID 69 (A): -2.247 0.159 ----- 0.114 -0.869 1.053 RESID 70 (F): 5.210 -0.100 ----- 1.333 -0.566 0.849 RESID 71 (Y): -0.526 -0.490 ----- 0.578 -0.894 1.165 RESID 72 (T): -2.736 1.529 ----- -2.822 0.221 -1.081 RESID 73 (W): 0.540 -0.537 ----- 1.296 -0.655 -0.594 RESID 74 (L): -2.702 -0.435 ----- 0.053 0.062 0.124 RESID 75 (Y): 0.554 -0.832 ----- -1.227 -0.028 0.628 RESID 76 (R): -2.227 -0.416 ----- -2.200 -1.719 -0.599 RESID 77 (I): -1.342 -0.724 ----- 1.240 -0.447 -0.002 RESID 78 (A): 2.068 -0.435 ----- 0.884 -0.161 1.363 RESID 79 (V): 0.491 -0.660 ----- 2.151 -0.272 0.444 RESID 80 (N): -0.542 -0.179 ----- 0.252 -1.362 0.529 RESID 81 (T): 1.660 -0.248 ----- 1.477 -0.743 0.227 RESID 82 (A): 1.970 -0.296 ----- 0.603 -0.369 0.342 RESID 83 (K): -0.925 -0.233 ----- 1.437 -0.183 0.703 RESID 84 (N): -0.710 0.001 ----- 0.284 -0.009 0.282 RESID 85 (Y): 1.960 -0.137 ----- 0.094 -0.285 0.302 RESID 86 (L): 1.375 0.068 ----- 0.341 -0.036 0.192 RESID 87 (V): 5.547 -0.271 ----- 1.372 1.237 0.495 RESID 88 (A): 0.162 -0.018 ----- -0.361 -0.361 0.583 RESID 89 (Q): 2.729 -0.353 ----- 1.761 -0.407 0.641 RESID 90 (G): -1.384 ----- ----- 0.758 ----- -0.520 RESID 91 (R): 2.226 -0.327 ----- 2.080 -1.804 0.495 RESID 92 (R): 1.330 0.297 ----- -0.242 -0.206 -0.643 RESID 93 (L): 2.353 0.254 ----- -0.577 1.897 -0.521 RESID 94 (E): 2.706 -0.018 ----- 0.059 0.050 0.517 RESID 95 (L): 2.143 0.271 ----- -0.648 0.711 -0.445 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 90 Average Difference: -0.124 +/- 2.282 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 96 Average Difference: 0.115 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 92 Average Difference: -0.578 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 88 Average Difference: 0.152 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 90 Average Difference: -0.233 +/- 0.570 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (Q): N 121.848 121.848 116.783 5.065 RESID 4 (Q): HA 4.307 4.307 4.104 0.203 RESID 4 (Q): CA 55.724 55.724 56.057 -0.333 RESID 4 (Q): CB 29.297 29.297 28.406 0.891 RESID 4 (Q): H 8.500 8.500 8.276 0.224 RESID 5 (L): N 124.347 124.347 121.318 3.029 RESID 5 (L): HA 4.548 4.548 4.377 0.171 RESID 5 (L): CA 53.785 53.785 54.467 -0.682 RESID 5 (L): CB 41.886 41.886 39.707 2.179 RESID 5 (L): H 8.565 8.565 8.374 0.191 RESID 6 (T): N 114.442 114.442 112.504 1.938 RESID 6 (T): HA 4.353 4.353 4.259 0.094 RESID 6 (T): CA 61.195 61.195 61.970 -0.775 RESID 6 (T): CB 70.541 70.541 70.181 0.360 RESID 6 (T): H 7.950 7.950 7.632 0.318 RESID 7 (D): N 120.959 120.959 119.316 1.643 RESID 7 (D): HA 4.197 4.197 4.364 -0.167 RESID 7 (D): CA 57.820 57.820 57.806 0.014 RESID 7 (D): CB 39.621 39.621 40.347 -0.726 RESID 7 (D): H 9.008 9.008 8.930 0.078 RESID 8 (Q): N 116.649 116.649 119.529 -2.880 RESID 8 (Q): HA 4.012 4.012 4.185 -0.173 RESID 8 (Q): CA 59.746 59.746 58.672 1.074 RESID 8 (Q): CB 28.188 28.188 28.944 -0.756 RESID 8 (Q): H 8.561 8.561 7.601 0.960 RESID 9 (V): N 120.579 120.579 120.064 0.515 RESID 9 (V): HA 3.760 3.760 4.151 -0.391 RESID 9 (V): CA 66.108 66.108 63.910 2.198 RESID 9 (V): CB 31.558 31.558 31.903 -0.345 RESID 9 (V): H 7.450 7.450 7.545 -0.095 RESID 10 (L): N 119.806 119.806 121.050 -1.244 RESID 10 (L): HA 3.917 3.917 4.164 -0.247 RESID 10 (L): CA 58.415 58.415 57.786 0.629 RESID 10 (L): CB 41.299 41.299 41.709 -0.410 RESID 10 (L): H 7.865 7.865 7.650 0.215 RESID 11 (V): N 119.041 119.041 118.682 0.359 RESID 11 (V): HA 3.280 3.280 3.528 -0.248 RESID 11 (V): CA 67.631 67.631 66.521 1.110 RESID 11 (V): CB 31.723 31.723 31.470 0.253 RESID 11 (V): H 8.734 8.734 7.548 1.186 RESID 12 (E): N 119.018 119.018 119.587 -0.569 RESID 12 (E): HA 4.110 4.110 4.020 0.090 RESID 12 (E): CA 59.514 59.514 58.959 0.555 RESID 12 (E): CB 28.603 28.603 29.298 -0.695 RESID 12 (E): H 7.802 7.802 7.525 0.277 RESID 13 (R): N 117.242 117.242 119.885 -2.643 RESID 13 (R): HA 4.011 4.011 4.118 -0.107 RESID 13 (R): CA 60.016 60.016 59.156 0.860 RESID 13 (R): CB 27.737 27.737 30.182 -2.445 RESID 13 (R): H 8.107 8.107 7.866 0.241 RESID 14 (V): N 121.430 121.430 119.204 2.226 RESID 14 (V): HA 3.767 3.767 4.114 -0.347 RESID 14 (V): CA 66.462 66.462 65.649 0.813 RESID 14 (V): CB 31.616 31.616 31.891 -0.275 RESID 14 (V): H 8.435 8.435 7.499 0.936 RESID 15 (Q): N 120.667 120.667 119.336 1.331 RESID 15 (Q): HA 4.088 4.088 4.096 -0.008 RESID 15 (Q): CA 58.628 58.628 58.181 0.447 RESID 15 (Q): CB 27.995 27.995 28.512 -0.517 RESID 15 (Q): H 8.670 8.670 7.630 1.040 RESID 16 (K): N 116.797 116.797 117.546 -0.749 RESID 16 (K): HA 4.374 4.374 4.291 0.083 RESID 16 (K): CA 56.278 56.278 56.099 0.179 RESID 16 (K): CB 32.299 32.299 32.110 0.189 RESID 16 (K): H 7.700 7.700 7.457 0.243 RESID 17 (G): N 107.001 107.001 108.096 -1.095 RESID 17 (G): CA 45.608 45.608 45.005 0.603 RESID 17 (G): H 7.927 7.927 7.739 0.188 RESID 18 (D): N 121.666 121.666 121.898 -0.232 RESID 18 (D): HA 4.769 4.769 4.693 0.076 RESID 18 (D): CA 52.999 52.999 53.851 -0.852 RESID 18 (D): CB 40.814 40.814 41.110 -0.296 RESID 18 (D): H 8.255 8.255 7.644 0.611 RESID 19 (Q): N 124.874 124.874 125.582 -0.708 RESID 19 (Q): HA 4.150 4.150 4.362 -0.212 RESID 19 (Q): CA 58.922 58.922 58.053 0.869 RESID 19 (Q): CB 28.759 28.759 29.011 -0.252 RESID 19 (Q): H 8.392 8.392 8.544 -0.152 RESID 20 (K): N 119.006 119.006 119.004 0.002 RESID 20 (K): HA 4.118 4.118 4.178 -0.060 RESID 20 (K): CA 58.642 58.642 58.174 0.468 RESID 20 (K): CB 31.678 31.678 32.098 -0.420 RESID 20 (K): H 8.348 8.348 7.975 0.373 RESID 21 (A): N 121.687 121.687 121.802 -0.115 RESID 21 (A): HA 4.010 4.010 4.191 -0.181 RESID 21 (A): CA 54.485 54.485 54.709 -0.224 RESID 21 (A): CB 18.634 18.634 18.181 0.453 RESID 21 (A): H 7.500 7.500 8.232 -0.732 RESID 22 (F): N 117.219 117.219 118.933 -1.714 RESID 22 (F): HA 3.994 3.994 4.236 -0.242 RESID 22 (F): CA 61.907 61.907 60.704 1.203 RESID 22 (F): CB 38.571 38.571 39.545 -0.974 RESID 22 (F): H 7.810 7.810 7.739 0.071 RESID 23 (N): N 115.600 115.600 118.982 -3.382 RESID 23 (N): HA 4.163 4.163 4.305 -0.142 RESID 23 (N): CA 56.264 56.264 56.455 -0.191 RESID 23 (N): CB 38.131 38.131 38.437 -0.306 RESID 23 (N): H 7.711 7.711 7.764 -0.053 RESID 24 (L): N 117.605 117.605 119.476 -1.871 RESID 24 (L): HA 3.999 3.999 4.114 -0.115 RESID 24 (L): CA 57.811 57.811 57.281 0.530 RESID 24 (L): CB 41.367 41.367 41.017 0.350 RESID 24 (L): H 7.344 7.344 7.599 -0.255 RESID 25 (L): N 120.426 120.426 120.601 -0.175 RESID 25 (L): HA 3.938 3.938 4.133 -0.195 RESID 25 (L): CA 57.863 57.863 57.158 0.705 RESID 25 (L): CB 41.479 41.479 41.720 -0.241 RESID 25 (L): H 7.036 7.036 7.278 -0.242 RESID 26 (V): N 119.676 119.676 119.596 0.080 RESID 26 (V): HA 2.857 2.857 2.693 0.164 RESID 26 (V): CA 65.821 65.821 66.313 -0.492 RESID 26 (V): CB 30.816 30.816 30.988 -0.172 RESID 26 (V): H 7.369 7.369 7.602 -0.233 RESID 27 (V): N 117.098 117.098 117.806 -0.708 RESID 27 (V): HA 3.542 3.542 3.547 -0.005 RESID 27 (V): CA 65.837 65.837 65.428 0.409 RESID 27 (V): CB 31.728 31.728 30.936 0.793 RESID 27 (V): H 7.816 7.816 7.833 -0.017 RESID 28 (R): N 118.592 118.592 119.185 -0.593 RESID 28 (R): HA 3.838 3.838 3.965 -0.127 RESID 28 (R): CA 59.356 59.356 58.515 0.841 RESID 28 (R): CB 31.069 31.069 30.217 0.852 RESID 28 (R): H 7.491 7.491 7.352 0.139 RESID 29 (Y): N 112.635 112.635 116.589 -3.954 RESID 29 (Y): HA 4.945 4.945 4.822 0.123 RESID 29 (Y): CA 60.438 60.438 58.353 2.085 RESID 29 (Y): CB 40.619 40.619 39.667 0.952 RESID 29 (Y): H 7.675 7.675 7.396 0.279 RESID 30 (Q): N 123.043 123.043 121.273 1.770 RESID 30 (Q): HA 4.119 4.119 4.234 -0.115 RESID 30 (Q): CA 61.409 61.409 59.638 1.771 RESID 30 (Q): CB 26.933 26.933 27.797 -0.864 RESID 30 (Q): H 9.056 9.056 8.108 0.948 RESID 31 (H): N 118.704 118.704 117.445 1.259 RESID 31 (H): HA 4.435 4.435 4.465 -0.030 RESID 31 (H): CA 59.580 59.580 58.832 0.748 RESID 31 (H): CB 29.396 29.396 29.937 -0.541 RESID 31 (H): H 8.616 8.616 8.348 0.268 RESID 32 (K): N 122.594 122.594 120.626 1.968 RESID 32 (K): HA 4.029 4.029 4.217 -0.188 RESID 32 (K): CA 59.869 59.869 59.324 0.545 RESID 32 (K): CB 32.580 32.580 32.535 0.045 RESID 32 (K): H 7.848 7.848 7.571 0.277 RESID 33 (V): N 119.621 119.621 119.538 0.083 RESID 33 (V): HA 3.480 3.480 3.688 -0.208 RESID 33 (V): CA 66.671 66.671 64.689 1.982 RESID 33 (V): CB 31.142 31.142 31.599 -0.457 RESID 33 (V): H 8.653 8.653 8.463 0.190 RESID 34 (A): N 122.622 122.622 121.692 0.930 RESID 34 (A): HA 3.736 3.736 4.080 -0.344 RESID 34 (A): CA 55.762 55.762 55.172 0.590 RESID 34 (A): CB 17.681 17.681 18.158 -0.477 RESID 34 (A): H 8.498 8.498 7.659 0.839 RESID 35 (S): N 113.674 113.674 113.183 0.491 RESID 35 (S): HA 4.040 4.040 4.284 -0.244 RESID 35 (S): CA 61.765 61.765 60.341 1.424 RESID 35 (S): CB 62.766 62.766 63.405 -0.639 RESID 35 (S): H 7.897 7.897 7.528 0.369 RESID 36 (L): N 123.203 123.203 122.025 1.178 RESID 36 (L): HA 3.992 3.992 4.236 -0.244 RESID 36 (L): CA 57.863 57.863 57.268 0.595 RESID 36 (L): CB 42.718 42.718 42.219 0.499 RESID 36 (L): H 7.494 7.494 7.208 0.286 RESID 37 (V): N 114.122 114.122 114.963 -0.841 RESID 37 (V): HA 3.627 3.627 4.055 -0.428 RESID 37 (V): CA 65.879 65.879 65.464 0.415 RESID 37 (V): CB 31.214 31.214 31.308 -0.094 RESID 37 (V): H 8.530 8.530 8.345 0.185 RESID 38 (S): N 116.259 116.259 114.842 1.417 RESID 38 (S): HA 4.276 4.276 4.380 -0.104 RESID 38 (S): CA 60.898 60.898 60.168 0.730 RESID 38 (S): CB 63.143 63.143 63.206 -0.062 RESID 38 (S): H 8.136 8.136 7.733 0.403 RESID 39 (R): N 119.029 119.029 119.285 -0.256 RESID 39 (R): HA 3.995 3.995 3.954 0.041 RESID 39 (R): CA 57.640 57.640 57.581 0.059 RESID 39 (R): CB 29.719 29.719 29.982 -0.263 RESID 39 (R): H 7.310 7.310 7.376 -0.066 RESID 40 (Y): N 114.123 114.123 115.463 -1.340 RESID 40 (Y): HA 4.472 4.472 4.700 -0.228 RESID 40 (Y): CA 59.298 59.298 57.993 1.305 RESID 40 (Y): CB 42.809 42.809 41.162 1.647 RESID 40 (Y): H 7.786 7.786 7.778 0.008 RESID 41 (V): N 112.721 112.721 114.653 -1.932 RESID 41 (V): HA 4.853 4.853 4.745 0.108 RESID 41 (V): CA 57.942 57.942 57.964 -0.022 RESID 41 (V): CB 33.171 33.171 33.174 -0.003 RESID 41 (V): H 7.388 7.388 7.946 -0.558 RESID 42 (P): HA 4.415 4.415 4.763 -0.348 RESID 42 (P): CA 62.645 62.645 62.658 -0.013 RESID 42 (P): CB 32.603 32.603 32.657 -0.054 RESID 43 (S): N 116.784 116.784 115.631 1.153 RESID 43 (S): HA 4.009 4.009 4.188 -0.179 RESID 43 (S): CA 62.098 62.098 60.173 1.925 RESID 43 (S): CB 62.862 62.862 62.672 0.190 RESID 43 (S): H 8.602 8.602 8.457 0.145 RESID 44 (G): N 107.756 107.756 109.066 -1.310 RESID 44 (G): CA 46.503 46.503 45.695 0.808 RESID 44 (G): H 8.812 8.812 8.213 0.599 RESID 45 (D): N 117.822 117.822 119.894 -2.072 RESID 45 (D): HA 4.875 4.875 4.880 -0.005 RESID 45 (D): CA 54.770 54.770 53.735 1.035 RESID 45 (D): CB 42.593 42.593 42.261 0.331 RESID 45 (D): H 7.764 7.764 8.071 -0.307 RESID 46 (V): N 119.385 119.385 122.012 -2.627 RESID 46 (V): HA 3.233 3.233 3.701 -0.468 RESID 46 (V): CA 68.546 68.546 69.073 -0.527 RESID 46 (V): CB 29.851 29.851 29.788 0.063 RESID 46 (V): H 7.148 7.148 7.393 -0.245 RESID 47 (P): HA 4.113 4.113 4.261 -0.148 RESID 47 (P): CA 66.527 66.527 65.719 0.808 RESID 47 (P): CB 28.496 28.496 30.953 -2.457 RESID 48 (D): N 116.654 116.654 119.362 -2.708 RESID 48 (D): HA 4.384 4.384 4.545 -0.161 RESID 48 (D): CA 57.268 57.268 57.294 -0.026 RESID 48 (D): CB 40.657 40.657 40.834 -0.177 RESID 48 (D): H 7.473 7.473 7.457 0.016 RESID 49 (V): N 121.848 121.848 119.988 1.860 RESID 49 (V): HA 3.364 3.364 3.736 -0.372 RESID 49 (V): CA 66.354 66.354 64.564 1.790 RESID 49 (V): CB 30.961 30.961 31.252 -0.291 RESID 49 (V): H 7.600 7.600 7.780 -0.180 RESID 50 (V): N 119.961 119.961 120.653 -0.692 RESID 50 (V): HA 3.176 3.176 3.553 -0.377 RESID 50 (V): CA 67.270 67.270 66.738 0.532 RESID 50 (V): CB 31.662 31.662 31.500 0.163 RESID 50 (V): H 8.567 8.567 8.480 0.087 RESID 51 (Q): N 116.203 116.203 118.535 -2.332 RESID 51 (Q): HA 4.204 4.204 4.215 -0.011 RESID 51 (Q): CA 59.334 59.334 58.514 0.820 RESID 51 (Q): CB 28.717 28.717 28.497 0.220 RESID 51 (Q): H 7.802 7.802 7.698 0.104 RESID 52 (E): N 119.616 119.616 119.882 -0.266 RESID 52 (E): HA 4.085 4.085 4.208 -0.123 RESID 52 (E): CA 59.267 59.267 58.293 0.974 RESID 52 (E): CB 29.178 29.178 29.558 -0.380 RESID 52 (E): H 7.880 7.880 7.687 0.193 RESID 53 (A): N 120.964 120.964 122.186 -1.222 RESID 53 (A): HA 3.713 3.713 4.085 -0.372 RESID 53 (A): CA 55.176 55.176 54.447 0.729 RESID 53 (A): CB 16.573 16.573 18.279 -1.706 RESID 53 (A): H 8.381 8.381 7.403 0.978 RESID 54 (F): N 113.370 113.370 117.193 -3.823 RESID 54 (F): HA 4.329 4.329 4.563 -0.234 RESID 54 (F): CA 63.496 63.496 61.033 2.462 RESID 54 (F): CB 39.097 39.097 39.238 -0.141 RESID 54 (F): H 7.942 7.942 7.704 0.238 RESID 55 (I): N 121.983 121.983 120.134 1.849 RESID 55 (I): HA 3.946 3.946 3.916 0.030 RESID 55 (I): CA 64.969 64.969 63.510 1.459 RESID 55 (I): CB 37.589 37.589 37.666 -0.077 RESID 55 (I): H 8.373 8.373 7.808 0.565 RESID 56 (K): N 120.661 120.661 120.725 -0.064 RESID 56 (K): HA 3.860 3.860 4.156 -0.296 RESID 56 (K): CA 59.835 59.835 58.418 1.417 RESID 56 (K): CB 31.904 31.904 31.961 -0.057 RESID 56 (K): H 8.318 8.318 7.908 0.410 RESID 57 (A): N 119.884 119.884 122.015 -2.131 RESID 57 (A): HA 3.784 3.784 4.220 -0.436 RESID 57 (A): CA 54.552 54.552 54.673 -0.122 RESID 57 (A): CB 18.251 18.251 18.470 -0.219 RESID 57 (A): H 7.937 7.937 7.515 0.422 RESID 58 (Y): N 116.541 116.541 119.786 -3.245 RESID 58 (Y): HA 3.549 3.549 3.759 -0.210 RESID 58 (Y): CA 61.528 61.528 61.336 0.192 RESID 58 (Y): CB 37.885 37.885 38.480 -0.595 RESID 58 (Y): H 8.404 8.404 8.239 0.165 RESID 59 (R): N 116.321 116.321 116.750 -0.429 RESID 59 (R): HA 3.791 3.791 4.195 -0.404 RESID 59 (R): CA 58.500 58.500 57.262 1.238 RESID 59 (R): CB 30.268 30.268 30.308 -0.040 RESID 59 (R): H 8.404 8.404 7.804 0.600 RESID 60 (A): N 118.867 118.867 120.556 -1.689 RESID 60 (A): HA 4.879 4.879 4.554 0.325 RESID 60 (A): CA 51.372 51.372 52.073 -0.701 RESID 60 (A): CB 20.539 20.539 19.859 0.680 RESID 60 (A): H 7.630 7.630 7.487 0.143 RESID 61 (L): N 124.902 124.902 120.909 3.993 RESID 61 (L): HA 4.094 4.094 4.083 0.011 RESID 61 (L): CA 58.442 58.442 57.332 1.110 RESID 61 (L): CB 42.290 42.290 42.119 0.171 RESID 61 (L): H 7.598 7.598 8.201 -0.603 RESID 62 (D): N 117.094 117.094 118.720 -1.626 RESID 62 (D): HA 4.345 4.345 4.502 -0.157 RESID 62 (D): CA 56.690 56.690 55.864 0.826 RESID 62 (D): CB 39.812 39.812 40.619 -0.807 RESID 62 (D): H 8.686 8.686 8.797 -0.111 RESID 63 (S): N 112.854 112.854 114.912 -2.058 RESID 63 (S): HA 4.554 4.554 4.526 0.028 RESID 63 (S): CA 58.052 58.052 57.240 0.812 RESID 63 (S): CB 64.719 64.719 64.424 0.295 RESID 63 (S): H 7.969 7.969 7.468 0.501 RESID 64 (F): N 125.623 125.623 123.194 2.429 RESID 64 (F): HA 4.238 4.238 4.009 0.229 RESID 64 (F): CA 56.826 56.826 58.519 -1.693 RESID 64 (F): CB 38.210 38.210 39.403 -1.193 RESID 64 (F): H 7.383 7.383 7.321 0.062 RESID 65 (R): N 133.273 133.273 123.971 9.302 RESID 65 (R): HA 3.861 3.861 4.141 -0.280 RESID 65 (R): CA 57.826 57.826 55.735 2.091 RESID 65 (R): CB 31.054 31.054 30.531 0.523 RESID 65 (R): H 10.968 10.968 8.077 2.891 RESID 66 (G): N 103.283 103.283 107.653 -4.370 RESID 66 (G): CA 46.309 46.309 45.624 0.685 RESID 66 (G): H 5.673 5.673 6.568 -0.895 RESID 67 (D): N 120.001 120.001 119.013 0.988 RESID 67 (D): HA 4.551 4.551 4.560 -0.009 RESID 67 (D): CA 55.488 55.488 55.543 -0.055 RESID 67 (D): CB 40.655 40.655 41.062 -0.408 RESID 67 (D): H 7.960 7.960 8.312 -0.352 RESID 68 (S): N 110.787 110.787 111.788 -1.001 RESID 68 (S): HA 4.633 4.633 4.666 -0.033 RESID 68 (S): CA 56.762 56.762 57.182 -0.420 RESID 68 (S): CB 67.439 67.439 64.641 2.798 RESID 68 (S): H 7.692 7.692 7.385 0.307 RESID 69 (A): N 122.464 122.464 124.322 -1.858 RESID 69 (A): HA 4.692 4.692 4.523 0.169 RESID 69 (A): CA 52.674 52.674 52.570 0.104 RESID 69 (A): CB 18.751 18.751 19.605 -0.854 RESID 69 (A): H 9.726 9.726 8.818 0.908 RESID 70 (F): N 127.188 127.188 122.121 5.067 RESID 70 (F): HA 4.085 4.085 4.173 -0.088 RESID 70 (F): CA 62.108 62.108 60.721 1.387 RESID 70 (F): CB 39.054 39.054 39.631 -0.577 RESID 70 (F): H 9.774 9.774 8.927 0.847 RESID 71 (Y): N 117.533 117.533 118.220 -0.687 RESID 71 (Y): HA 3.449 3.449 3.854 -0.405 RESID 71 (Y): CA 61.684 61.684 61.574 0.110 RESID 71 (Y): CB 37.072 37.072 37.878 -0.806 RESID 71 (Y): H 9.720 9.720 8.626 1.094 RESID 72 (T): N 114.574 114.574 116.509 -1.935 RESID 72 (T): HA 5.436 5.436 3.996 1.440 RESID 72 (T): CA 63.426 63.426 67.460 -4.034 RESID 72 (T): CB 68.762 68.762 68.376 0.386 RESID 72 (T): H 6.675 6.675 7.795 -1.120 RESID 73 (W): N 123.561 123.561 122.334 1.227 RESID 73 (W): HA 3.956 3.956 4.578 -0.622 RESID 73 (W): CA 62.112 62.112 59.977 2.135 RESID 73 (W): CB 28.971 28.971 29.582 -0.611 RESID 73 (W): H 6.924 6.924 7.320 -0.396 RESID 74 (L): N 118.760 118.760 121.289 -2.529 RESID 74 (L): HA 2.960 2.960 3.413 -0.453 RESID 74 (L): CA 57.105 57.105 56.935 0.170 RESID 74 (L): CB 41.503 41.503 41.381 0.122 RESID 74 (L): H 7.903 7.903 7.773 0.130 RESID 75 (Y): N 119.616 119.616 119.013 0.603 RESID 75 (Y): HA 2.928 2.928 3.774 -0.846 RESID 75 (Y): CA 60.187 60.187 61.568 -1.381 RESID 75 (Y): CB 37.987 37.987 38.120 -0.133 RESID 75 (Y): H 8.717 8.717 8.017 0.700 RESID 76 (R): N 116.789 116.789 118.275 -1.486 RESID 76 (R): HA 3.634 3.634 4.005 -0.371 RESID 76 (R): CA 56.003 56.003 58.416 -2.413 RESID 76 (R): CB 27.476 27.476 29.527 -2.051 RESID 76 (R): H 6.809 6.809 7.509 -0.700 RESID 77 (I): N 117.721 117.721 119.269 -1.548 RESID 77 (I): HA 2.853 2.853 3.582 -0.729 RESID 77 (I): CA 65.599 65.599 64.674 0.924 RESID 77 (I): CB 36.937 36.937 37.140 -0.203 RESID 77 (I): H 7.316 7.316 7.213 0.103 RESID 78 (A): N 125.528 125.528 122.933 2.595 RESID 78 (A): HA 3.369 3.369 3.848 -0.479 RESID 78 (A): CA 55.876 55.876 54.890 0.986 RESID 78 (A): CB 17.833 17.833 18.165 -0.332 RESID 78 (A): H 8.788 8.788 7.484 1.304 RESID 79 (V): N 117.392 117.392 117.357 0.035 RESID 79 (V): HA 2.819 2.819 3.522 -0.703 RESID 79 (V): CA 67.174 67.174 64.723 2.451 RESID 79 (V): CB 31.642 31.642 31.801 -0.159 RESID 79 (V): H 8.046 8.046 7.597 0.449 RESID 80 (N): N 117.152 117.152 118.077 -0.925 RESID 80 (N): HA 4.368 4.368 4.522 -0.154 RESID 80 (N): CA 55.630 55.630 55.538 0.092 RESID 80 (N): CB 36.752 36.752 38.417 -1.665 RESID 80 (N): H 8.146 8.146 7.752 0.394 RESID 81 (T): N 119.140 119.140 117.843 1.297 RESID 81 (T): HA 3.795 3.795 3.973 -0.178 RESID 81 (T): CA 67.441 67.441 66.722 0.719 RESID 81 (T): CB 68.102 68.102 68.823 -0.721 RESID 81 (T): H 8.320 8.320 8.111 0.209 RESID 82 (A): N 124.957 124.957 122.327 2.630 RESID 82 (A): HA 3.789 3.789 4.051 -0.262 RESID 82 (A): CA 55.415 55.415 54.682 0.733 RESID 82 (A): CB 18.020 18.020 18.297 -0.277 RESID 82 (A): H 8.037 8.037 7.703 0.334 RESID 83 (K): N 116.190 116.190 117.523 -1.333 RESID 83 (K): HA 3.815 3.815 4.032 -0.217 RESID 83 (K): CA 60.160 60.160 58.705 1.455 RESID 83 (K): CB 32.312 32.312 32.498 -0.186 RESID 83 (K): H 8.314 8.314 7.494 0.820 RESID 84 (N): N 117.083 117.083 117.928 -0.845 RESID 84 (N): HA 4.486 4.486 4.481 0.005 RESID 84 (N): CA 55.213 55.213 55.019 0.194 RESID 84 (N): CB 38.461 38.461 38.469 -0.008 RESID 84 (N): H 8.004 8.004 8.016 -0.012 RESID 85 (Y): N 122.935 122.935 120.765 2.170 RESID 85 (Y): HA 4.147 4.147 4.279 -0.132 RESID 85 (Y): CA 61.408 61.408 61.404 0.005 RESID 85 (Y): CB 38.428 38.428 38.715 -0.287 RESID 85 (Y): H 7.935 7.935 7.565 0.370 RESID 86 (L): N 119.119 119.119 117.233 1.886 RESID 86 (L): HA 3.998 3.998 4.062 -0.064 RESID 86 (L): CA 57.647 57.647 57.103 0.544 RESID 86 (L): CB 41.906 41.906 41.948 -0.042 RESID 86 (L): H 7.810 7.810 7.416 0.394 RESID 87 (V): N 118.991 118.991 113.864 5.127 RESID 87 (V): HA 3.806 3.806 4.022 -0.216 RESID 87 (V): CA 64.989 64.989 63.782 1.206 RESID 87 (V): CB 32.126 32.126 30.861 1.265 RESID 87 (V): H 7.701 7.701 7.217 0.484 RESID 88 (A): N 123.643 123.643 122.703 0.940 RESID 88 (A): HA 4.088 4.088 4.150 -0.062 RESID 88 (A): CA 54.188 54.188 54.666 -0.478 RESID 88 (A): CB 18.460 18.460 18.595 -0.135 RESID 88 (A): H 7.978 7.978 7.471 0.507 RESID 89 (Q): N 116.659 116.659 116.466 0.193 RESID 89 (Q): HA 4.024 4.024 4.356 -0.332 RESID 89 (Q): CA 56.818 56.818 55.783 1.035 RESID 89 (Q): CB 28.776 28.776 29.122 -0.346 RESID 89 (Q): H 7.974 7.974 7.613 0.361 RESID 90 (G): N 107.464 107.464 107.921 -0.457 RESID 90 (G): CA 45.782 45.782 45.241 0.541 RESID 90 (G): H 7.967 7.967 7.764 0.203 RESID 91 (R): N 119.736 119.736 118.714 1.022 RESID 91 (R): HA 4.299 4.299 4.630 -0.331 RESID 91 (R): CA 56.216 56.216 53.211 3.005 RESID 91 (R): CB 30.805 30.805 32.235 -1.430 RESID 91 (R): H 7.824 7.824 7.285 0.539 RESID 92 (R): N 120.592 120.592 118.742 1.850 RESID 92 (R): HA 4.270 4.270 4.080 0.190 RESID 92 (R): CA 56.451 56.451 57.897 -1.446 RESID 92 (R): CB 30.658 30.658 29.250 1.408 RESID 92 (R): H 8.038 8.038 8.821 -0.783 RESID 93 (L): N 122.274 122.274 117.723 4.551 RESID 93 (L): HA 4.258 4.258 4.481 -0.223 RESID 93 (L): CA 55.463 55.463 53.878 1.585 RESID 93 (L): CB 42.203 42.203 42.838 -0.635 RESID 93 (L): H 8.147 8.147 7.915 0.232 RESID 94 (E): N 120.794 120.794 119.700 1.094 RESID 94 (E): HA 4.249 4.249 4.445 -0.196 RESID 94 (E): CA 56.557 56.557 55.655 0.902 RESID 94 (E): CB 30.103 30.103 30.285 -0.182 RESID 94 (E): H 8.241 8.241 8.110 0.131 RESID 95 (L): N 122.290 122.290 119.363 2.927 RESID 95 (L): HA 4.312 4.312 4.049 0.263 RESID 95 (L): CA 55.080 55.080 55.774 -0.694 RESID 95 (L): CB 42.130 42.130 40.065 2.065 RESID 95 (L): H 8.068 8.068 8.819 -0.751 N HA C CA CB H RESID 5 (L): 3.029 0.171 ----- -0.682 2.179 0.191 RESID 6 (T): 1.938 0.094 ----- -0.775 0.360 0.318 RESID 7 (D): 1.643 -0.167 ----- 0.014 -0.726 0.078 RESID 8 (Q): -2.880 -0.173 ----- 1.074 -0.756 0.960 RESID 9 (V): 0.515 -0.391 ----- 2.198 -0.345 -0.095 RESID 10 (L): -1.244 -0.247 ----- 0.629 -0.410 0.215 RESID 11 (V): 0.359 -0.248 ----- 1.110 0.253 1.186 RESID 12 (E): -0.569 0.090 ----- 0.555 -0.695 0.277 RESID 13 (R): -2.643 -0.107 ----- 0.860 -2.445 0.241 RESID 14 (V): 2.226 -0.347 ----- 0.813 -0.275 0.936 RESID 15 (Q): 1.331 -0.008 ----- 0.447 -0.517 1.040 RESID 16 (K): -0.749 0.083 ----- 0.179 0.189 0.243 RESID 17 (G): -1.095 ----- ----- 0.603 ----- 0.188 RESID 18 (D): -0.232 0.076 ----- -0.852 -0.296 0.611 RESID 19 (Q): -0.708 -0.212 ----- 0.869 -0.252 -0.152 RESID 20 (K): 0.002 -0.060 ----- 0.468 -0.420 0.373 RESID 21 (A): -0.115 -0.181 ----- -0.224 0.453 -0.732 RESID 22 (F): -1.714 -0.242 ----- 1.203 -0.974 0.071 RESID 23 (N): -3.382 -0.142 ----- -0.191 -0.306 -0.053 RESID 24 (L): -1.871 -0.115 ----- 0.530 0.350 -0.255 RESID 25 (L): -0.175 -0.195 ----- 0.705 -0.241 -0.242 RESID 26 (V): 0.080 0.164 ----- -0.492 -0.172 -0.233 RESID 27 (V): -0.708 -0.005 ----- 0.409 0.793 -0.017 RESID 28 (R): -0.593 -0.127 ----- 0.841 0.852 0.139 RESID 29 (Y): -3.954 0.123 ----- 2.085 0.952 0.279 RESID 30 (Q): 1.770 -0.115 ----- 1.771 -0.864 0.948 RESID 31 (H): 1.259 -0.030 ----- 0.748 -0.541 0.268 RESID 32 (K): 1.968 -0.188 ----- 0.545 0.045 0.277 RESID 33 (V): 0.083 -0.208 ----- 1.982 -0.457 0.190 RESID 34 (A): 0.930 -0.344 ----- 0.590 -0.477 0.839 RESID 35 (S): 0.491 -0.244 ----- 1.424 -0.639 0.369 RESID 36 (L): 1.178 -0.244 ----- 0.595 0.499 0.286 RESID 37 (V): -0.841 -0.428 ----- 0.415 -0.094 0.185 RESID 38 (S): 1.417 -0.104 ----- 0.730 -0.062 0.403 RESID 39 (R): -0.256 0.041 ----- 0.059 -0.263 -0.066 RESID 40 (Y): -1.340 -0.228 ----- 1.305 1.647 0.008 RESID 41 (V): -1.932 0.108 ----- -0.022 -0.003 -0.558 RESID 42 (P): ----- -0.348 ----- -0.013 -0.054 ----- RESID 43 (S): 1.153 -0.179 ----- 1.925 0.190 0.145 RESID 44 (G): -1.310 ----- ----- 0.808 ----- 0.599 RESID 45 (D): -2.072 -0.005 ----- 1.035 0.331 -0.307 RESID 46 (V): -2.627 -0.468 ----- -0.527 0.063 -0.245 RESID 47 (P): ----- -0.148 ----- 0.808 -2.457 ----- RESID 48 (D): -2.708 -0.161 ----- -0.026 -0.177 0.016 RESID 49 (V): 1.860 -0.372 ----- 1.790 -0.291 -0.180 RESID 50 (V): -0.692 -0.377 ----- 0.532 0.163 0.087 RESID 51 (Q): -2.332 -0.011 ----- 0.820 0.220 0.104 RESID 52 (E): -0.266 -0.123 ----- 0.974 -0.380 0.193 RESID 53 (A): -1.222 -0.372 ----- 0.729 -1.706 0.978 RESID 54 (F): -3.823 -0.234 ----- 2.462 -0.141 0.238 RESID 55 (I): 1.849 0.030 ----- 1.459 -0.077 0.565 RESID 56 (K): -0.064 -0.296 ----- 1.417 -0.057 0.410 RESID 57 (A): -2.131 -0.436 ----- -0.122 -0.219 0.422 RESID 58 (Y): -3.245 -0.210 ----- 0.192 -0.595 0.165 RESID 59 (R): -0.429 -0.404 ----- 1.238 -0.040 0.600 RESID 60 (A): -1.689 0.325 ----- -0.701 0.680 0.143 RESID 61 (L): 3.993 0.011 ----- 1.110 0.171 -0.603 RESID 62 (D): -1.626 -0.157 ----- 0.826 -0.807 -0.111 RESID 63 (S): -2.058 0.028 ----- 0.812 0.295 0.501 RESID 64 (F): 2.429 0.229 ----- -1.693 -1.193 0.062 RESID 65 (R): 9.302 -0.280 ----- 2.091 0.523 2.891 RESID 66 (G): -4.370 ----- ----- 0.685 ----- -0.895 RESID 67 (D): 0.988 -0.009 ----- -0.055 -0.408 -0.352 RESID 68 (S): -1.001 -0.033 ----- -0.420 2.798 0.307 RESID 69 (A): -1.858 0.169 ----- 0.104 -0.854 0.908 RESID 70 (F): 5.067 -0.088 ----- 1.387 -0.577 0.847 RESID 71 (Y): -0.687 -0.405 ----- 0.110 -0.806 1.094 RESID 72 (T): -1.935 1.440 ----- -4.034 0.386 -1.120 RESID 73 (W): 1.227 -0.622 ----- 2.135 -0.611 -0.396 RESID 74 (L): -2.529 -0.453 ----- 0.170 0.122 0.130 RESID 75 (Y): 0.603 -0.846 ----- -1.381 -0.133 0.700 RESID 76 (R): -1.486 -0.371 ----- -2.413 -2.051 -0.700 RESID 77 (I): -1.548 -0.729 ----- 0.924 -0.203 0.103 RESID 78 (A): 2.595 -0.479 ----- 0.986 -0.332 1.304 RESID 79 (V): 0.035 -0.703 ----- 2.451 -0.159 0.449 RESID 80 (N): -0.925 -0.154 ----- 0.092 -1.665 0.394 RESID 81 (T): 1.297 -0.178 ----- 0.719 -0.721 0.209 RESID 82 (A): 2.630 -0.262 ----- 0.733 -0.277 0.334 RESID 83 (K): -1.333 -0.217 ----- 1.455 -0.186 0.820 RESID 84 (N): -0.845 0.005 ----- 0.194 -0.008 -0.012 RESID 85 (Y): 2.170 -0.132 ----- 0.005 -0.287 0.370 RESID 86 (L): 1.886 -0.064 ----- 0.544 -0.042 0.394 RESID 87 (V): 5.127 -0.216 ----- 1.206 1.265 0.484 RESID 88 (A): 0.940 -0.062 ----- -0.478 -0.135 0.507 RESID 89 (Q): 0.193 -0.332 ----- 1.035 -0.346 0.361 RESID 90 (G): -0.457 ----- ----- 0.541 ----- 0.203 RESID 91 (R): 1.022 -0.331 ----- 3.005 -1.430 0.539 RESID 92 (R): 1.850 0.190 ----- -1.446 1.408 -0.783 RESID 93 (L): 4.551 -0.223 ----- 1.585 -0.635 0.232 RESID 94 (E): 1.094 -0.196 ----- 0.902 -0.182 0.131 RESID 95 (L): 2.927 0.263 ----- -0.694 2.065 -0.751 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 90 Average Difference: -0.087 +/- 2.277 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 96 Average Difference: 0.119 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 92 Average Difference: -0.545 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 88 Average Difference: 0.140 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 90 Average Difference: -0.238 +/- 0.549 ppm