For BMRB entry 19791: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.236 0.435 RESID 3 (H): CA 56.018 56.018 56.975 -0.957 RESID 3 (H): CB 31.012 31.012 28.788 2.224 RESID 4 (S): N 113.582 113.582 115.625 -2.043 RESID 4 (S): HA 5.476 5.476 5.081 0.395 RESID 4 (S): CA 56.911 56.911 57.482 -0.571 RESID 4 (S): CB 66.007 66.007 67.769 -1.762 RESID 4 (S): H 7.846 7.846 8.229 -0.383 RESID 5 (G): N 106.287 106.287 106.638 -0.351 RESID 5 (G): CA 45.598 45.598 45.405 0.193 RESID 5 (G): H 8.370 8.370 8.178 0.192 RESID 6 (A): N 125.234 125.234 124.035 1.199 RESID 6 (A): HA 4.944 4.944 4.425 0.519 RESID 6 (A): CA 52.724 52.724 52.741 -0.017 RESID 6 (A): CB 19.191 19.191 18.777 0.414 RESID 6 (A): H 8.641 8.641 8.630 0.011 RESID 7 (A): N 120.006 120.006 127.326 -7.320 RESID 7 (A): HA 4.646 4.646 3.928 0.718 RESID 7 (A): CA 51.586 51.586 49.954 1.632 RESID 7 (A): CB 23.812 23.812 21.252 2.560 RESID 7 (A): H 8.383 8.383 8.202 0.181 RESID 8 (I): N 125.510 125.510 123.674 1.836 RESID 8 (I): HA 4.983 4.983 5.148 -0.165 RESID 8 (I): CA 60.045 60.045 60.462 -0.417 RESID 8 (I): CB 39.721 39.721 38.991 0.730 RESID 8 (I): H 9.350 9.350 8.659 0.691 RESID 9 (F): N 129.603 129.603 128.132 1.471 RESID 9 (F): HA 4.285 4.285 4.795 -0.510 RESID 9 (F): CA 56.230 56.230 55.412 0.818 RESID 9 (F): CB 39.649 39.649 41.215 -1.566 RESID 9 (F): H 8.451 8.451 7.983 0.468 RESID 10 (E): N 126.293 126.293 126.613 -0.320 RESID 10 (E): HA 3.170 3.170 3.658 -0.488 RESID 10 (E): CA 56.764 56.764 56.988 -0.224 RESID 10 (E): CB 26.641 26.641 28.022 -1.381 RESID 10 (E): H 8.689 8.689 8.538 0.151 RESID 11 (K): N 104.794 104.794 114.369 -9.575 RESID 11 (K): HA 3.397 3.397 3.923 -0.526 RESID 11 (K): CA 58.589 58.589 57.304 1.285 RESID 11 (K): CB 30.213 30.213 30.869 -0.656 RESID 11 (K): H 7.878 7.878 8.485 -0.607 RESID 12 (V): N 123.788 123.788 119.785 4.003 RESID 12 (V): HA 4.410 4.410 4.270 0.140 RESID 12 (V): CA 61.803 61.803 60.527 1.276 RESID 12 (V): CB 34.310 34.310 34.251 0.059 RESID 12 (V): H 7.923 7.923 7.508 0.415 RESID 13 (S): N 121.865 121.865 122.894 -1.029 RESID 13 (S): HA 4.618 4.618 4.535 0.083 RESID 13 (S): CA 59.724 59.724 59.865 -0.141 RESID 13 (S): CB 63.709 63.709 63.451 0.258 RESID 13 (S): H 8.880 8.880 8.982 -0.102 RESID 14 (G): N 113.235 113.235 112.593 0.642 RESID 14 (G): CA 46.397 46.397 44.644 1.753 RESID 14 (G): H 8.283 8.283 8.187 0.096 RESID 15 (I): N 123.254 123.254 119.014 4.240 RESID 15 (I): HA 4.807 4.807 4.609 0.198 RESID 15 (I): CA 59.373 59.373 58.551 0.822 RESID 15 (I): CB 41.731 41.731 39.887 1.844 RESID 15 (I): H 8.305 8.305 8.664 -0.359 RESID 16 (I): N 128.582 128.582 125.918 2.664 RESID 16 (I): HA 4.966 4.966 5.099 -0.133 RESID 16 (I): CA 59.827 59.827 59.131 0.696 RESID 16 (I): CB 41.896 41.896 41.893 0.003 RESID 16 (I): H 9.425 9.425 8.882 0.543 RESID 17 (A): N 128.450 128.450 129.525 -1.075 RESID 17 (A): HA 5.092 5.092 5.204 -0.112 RESID 17 (A): CA 51.225 51.225 50.495 0.730 RESID 17 (A): CB 22.309 22.309 21.854 0.455 RESID 17 (A): H 8.969 8.969 9.222 -0.253 RESID 18 (I): N 122.347 122.347 124.331 -1.984 RESID 18 (I): HA 4.573 4.573 4.527 0.046 RESID 18 (I): CA 60.692 60.692 60.863 -0.171 RESID 18 (I): CB 39.160 39.160 38.984 0.176 RESID 18 (I): H 8.663 8.663 8.431 0.232 RESID 19 (N): N 128.337 128.337 125.691 2.646 RESID 19 (N): HA 5.065 5.065 4.981 0.084 RESID 19 (N): CA 51.685 51.685 52.324 -0.639 RESID 19 (N): CB 39.666 39.666 39.991 -0.325 RESID 19 (N): H 9.375 9.375 9.039 0.336 RESID 20 (E): N 121.680 121.680 122.053 -0.373 RESID 20 (E): HA 4.692 4.692 4.377 0.315 RESID 20 (E): CA 55.920 55.920 56.576 -0.656 RESID 20 (E): CB 30.883 30.883 29.665 1.218 RESID 20 (E): H 9.037 9.037 8.596 0.441 RESID 21 (D): N 121.002 121.002 116.228 4.774 RESID 21 (D): HA 4.608 4.608 4.550 0.058 RESID 21 (D): CA 55.496 55.496 54.831 0.665 RESID 21 (D): CB 40.690 40.690 40.917 -0.227 RESID 21 (D): H 8.715 8.715 8.121 0.594 RESID 22 (V): N 113.093 113.093 118.633 -5.540 RESID 22 (V): HA 4.311 4.311 4.236 0.075 RESID 22 (V): CA 59.108 59.108 60.170 -1.062 RESID 22 (V): CB 34.034 34.034 33.654 0.380 RESID 22 (V): H 6.833 6.833 7.460 -0.627 RESID 23 (S): N 114.961 114.961 118.487 -3.526 RESID 23 (S): HA 4.730 4.730 4.179 0.551 RESID 23 (S): CA 53.648 53.648 61.784 -8.136 RESID 23 (S): CB 64.924 64.924 61.918 3.006 RESID 23 (S): H 8.044 8.044 8.555 -0.511 RESID 24 (P): HA 4.756 4.756 4.137 0.619 RESID 24 (P): CA 62.854 62.854 63.363 -0.509 RESID 24 (P): CB 34.798 34.798 31.932 2.866 RESID 25 (A): N 120.374 120.374 119.213 1.161 RESID 25 (A): HA 4.504 4.504 4.075 0.429 RESID 25 (A): CA 52.535 52.535 53.084 -0.548 RESID 25 (A): CB 20.714 20.714 18.610 2.104 RESID 25 (A): H 7.955 7.955 7.704 0.251 RESID 26 (E): N 115.442 115.442 117.669 -2.227 RESID 26 (E): HA 5.034 5.034 4.575 0.459 RESID 26 (E): CA 54.061 54.061 56.046 -1.985 RESID 26 (E): CB 34.528 34.528 34.105 0.423 RESID 26 (E): H 7.847 7.847 8.305 -0.458 RESID 27 (L): N 124.501 124.501 128.063 -3.562 RESID 27 (L): HA 5.021 5.021 5.088 -0.067 RESID 27 (L): CA 53.585 53.585 53.468 0.117 RESID 27 (L): CB 45.727 45.727 44.255 1.472 RESID 27 (L): H 8.878 8.878 8.539 0.339 RESID 28 (T): N 121.690 121.690 124.106 -2.416 RESID 28 (T): HA 5.200 5.200 4.873 0.327 RESID 28 (T): CA 61.259 61.259 62.906 -1.647 RESID 28 (T): CB 71.693 71.693 70.358 1.335 RESID 28 (T): H 9.264 9.264 9.115 0.149 RESID 29 (W): N 129.692 129.692 128.231 1.461 RESID 29 (W): HA 5.417 5.417 5.432 -0.015 RESID 29 (W): CA 55.805 55.805 55.730 0.075 RESID 29 (W): CB 32.181 32.181 32.564 -0.383 RESID 29 (W): H 9.429 9.429 9.343 0.086 RESID 30 (R): N 126.426 126.426 127.833 -1.407 RESID 30 (R): HA 4.813 4.813 4.749 0.064 RESID 30 (R): CA 53.349 53.349 53.418 -0.069 RESID 30 (R): CB 33.832 33.832 33.586 0.246 RESID 30 (R): H 7.602 7.602 8.829 -1.227 RESID 31 (S): N 118.496 118.496 117.559 0.937 RESID 31 (S): HA 4.108 4.108 3.999 0.109 RESID 31 (S): CA 57.777 57.777 58.735 -0.958 RESID 31 (S): CB 64.221 64.221 63.646 0.575 RESID 31 (S): H 8.089 8.089 8.453 -0.364 RESID 32 (T): N 119.210 119.210 117.823 1.387 RESID 32 (T): HA 3.855 3.855 3.997 -0.142 RESID 32 (T): CA 66.281 66.281 65.325 0.956 RESID 32 (T): CB 68.554 68.554 69.016 -0.462 RESID 32 (T): H 8.542 8.542 9.013 -0.471 RESID 33 (D): N 117.365 117.365 119.740 -2.375 RESID 33 (D): HA 4.614 4.614 4.564 0.050 RESID 33 (D): CA 54.460 54.460 55.131 -0.671 RESID 33 (D): CB 41.103 41.103 42.044 -0.940 RESID 33 (D): H 8.220 8.220 8.351 -0.131 RESID 34 (G): N 107.685 107.685 107.896 -0.211 RESID 34 (G): CA 45.622 45.622 45.057 0.565 RESID 34 (G): H 8.254 8.254 7.560 0.694 RESID 35 (D): N 118.050 118.050 120.329 -2.279 RESID 35 (D): HA 4.509 4.509 4.543 -0.034 RESID 35 (D): CA 54.826 54.826 54.638 0.188 RESID 35 (D): CB 41.168 41.168 42.076 -0.908 RESID 35 (D): H 8.257 8.257 8.626 -0.369 RESID 36 (K): N 120.447 120.447 122.003 -1.556 RESID 36 (K): HA 4.813 4.813 4.681 0.132 RESID 36 (K): CA 55.533 55.533 55.624 -0.091 RESID 36 (K): CB 35.789 35.789 34.318 1.471 RESID 36 (K): H 7.757 7.757 7.915 -0.158 RESID 37 (V): N 121.785 121.785 124.047 -2.262 RESID 37 (V): HA 5.272 5.272 4.765 0.507 RESID 37 (V): CA 60.276 60.276 60.345 -0.069 RESID 37 (V): CB 35.955 35.955 34.776 1.179 RESID 37 (V): H 8.535 8.535 8.451 0.084 RESID 38 (H): N 126.415 126.415 127.789 -1.374 RESID 38 (H): HA 5.047 5.047 5.077 -0.030 RESID 38 (H): CA 56.077 56.077 55.163 0.914 RESID 38 (H): CB 34.269 34.269 34.099 0.170 RESID 38 (H): H 9.656 9.656 9.503 0.153 RESID 39 (T): N 124.285 124.285 119.467 4.818 RESID 39 (T): HA 5.138 5.138 4.908 0.230 RESID 39 (T): CA 61.509 61.509 61.303 0.205 RESID 39 (T): CB 71.004 71.004 70.186 0.818 RESID 39 (T): H 8.349 8.349 7.887 0.462 RESID 40 (V): N 126.093 126.093 125.873 0.220 RESID 40 (V): HA 3.906 3.906 4.492 -0.586 RESID 40 (V): CA 60.445 60.445 60.130 0.315 RESID 40 (V): CB 34.403 34.403 35.203 -0.800 RESID 40 (V): H 9.368 9.368 8.899 0.469 RESID 41 (V): N 130.582 130.582 127.682 2.900 RESID 41 (V): HA 3.973 3.973 4.024 -0.051 RESID 41 (V): CA 63.777 63.777 63.067 0.710 RESID 41 (V): CB 30.955 30.955 32.601 -1.646 RESID 41 (V): H 9.031 9.031 8.567 0.464 RESID 42 (L): N 130.805 130.805 128.136 2.669 RESID 42 (L): HA 3.933 3.933 4.377 -0.444 RESID 42 (L): CA 58.672 58.672 56.552 2.120 RESID 42 (L): CB 40.971 40.971 42.064 -1.093 RESID 42 (L): H 9.178 9.178 8.978 0.200 RESID 43 (S): N 109.190 109.190 114.951 -5.761 RESID 43 (S): HA 3.913 3.913 4.257 -0.344 RESID 43 (S): CA 59.401 59.401 61.657 -2.256 RESID 43 (S): CB 61.407 61.407 63.194 -1.787 RESID 43 (S): H 6.954 6.954 7.822 -0.868 RESID 44 (T): N 110.305 110.305 112.116 -1.811 RESID 44 (T): HA 4.508 4.508 4.159 0.349 RESID 44 (T): CA 62.173 62.173 63.850 -1.677 RESID 44 (T): CB 69.990 69.990 68.774 1.216 RESID 44 (T): H 7.640 7.640 7.553 0.087 RESID 45 (I): N 120.886 120.886 121.120 -0.234 RESID 45 (I): HA 4.307 4.307 3.838 0.469 RESID 45 (I): CA 57.892 57.892 62.165 -4.273 RESID 45 (I): CB 36.526 36.526 37.442 -0.916 RESID 45 (I): H 7.100 7.100 7.575 -0.475 RESID 46 (D): N 126.383 126.383 123.321 3.062 RESID 46 (D): HA 4.690 4.690 4.765 -0.075 RESID 46 (D): CA 54.787 54.787 54.702 0.085 RESID 46 (D): CB 44.737 44.737 44.446 0.291 RESID 46 (D): H 9.315 9.315 9.098 0.217 RESID 47 (K): N 112.478 112.478 118.338 -5.860 RESID 47 (K): HA 4.720 4.720 4.544 0.176 RESID 47 (K): CA 54.531 54.531 54.796 -0.265 RESID 47 (K): CB 36.758 36.758 35.880 0.878 RESID 47 (K): H 7.534 7.534 8.060 -0.526 RESID 48 (L): N 123.049 123.049 122.318 0.731 RESID 48 (L): HA 5.150 5.150 4.775 0.375 RESID 48 (L): CA 53.196 53.196 54.326 -1.130 RESID 48 (L): CB 44.860 44.860 44.715 0.145 RESID 48 (L): H 8.743 8.743 8.632 0.111 RESID 49 (Q): N 123.258 123.258 122.376 0.882 RESID 49 (Q): HA 5.004 5.004 4.581 0.423 RESID 49 (Q): CA 53.594 53.594 55.070 -1.476 RESID 49 (Q): CB 33.068 33.068 33.690 -0.621 RESID 49 (Q): H 9.240 9.240 8.627 0.613 RESID 50 (A): N 123.940 123.940 125.697 -1.757 RESID 50 (A): HA 5.712 5.712 4.572 1.140 RESID 50 (A): CA 50.008 50.008 51.123 -1.115 RESID 50 (A): CB 23.657 23.657 22.181 1.476 RESID 50 (A): H 8.961 8.961 8.318 0.643 RESID 51 (T): N 113.385 113.385 113.711 -0.326 RESID 51 (T): HA 4.400 4.400 4.578 -0.178 RESID 51 (T): CA 59.398 59.398 60.340 -0.942 RESID 51 (T): CB 68.031 68.031 68.433 -0.402 RESID 51 (T): H 8.278 8.278 8.366 -0.088 RESID 52 (P): HA 4.613 4.613 4.492 0.121 RESID 52 (P): CA 62.500 62.500 62.512 -0.012 RESID 52 (P): CB 32.600 32.600 32.123 0.477 RESID 53 (A): HA 4.044 4.044 4.096 -0.052 RESID 53 (A): CA 54.894 54.894 54.356 0.538 RESID 53 (A): CB 18.087 18.087 18.648 -0.562 RESID 54 (S): N 106.351 106.351 112.088 -5.737 RESID 54 (S): HA 4.249 4.249 4.331 -0.082 RESID 54 (S): CA 58.090 58.090 59.591 -1.501 RESID 54 (S): CB 63.085 63.085 63.062 0.023 RESID 54 (S): H 7.652 7.652 8.110 -0.458 RESID 55 (S): N 116.965 116.965 117.087 -0.122 RESID 55 (S): HA 4.481 4.481 4.367 0.115 RESID 55 (S): CA 57.450 57.450 58.176 -0.726 RESID 55 (S): CB 64.152 64.152 63.887 0.265 RESID 55 (S): H 7.621 7.621 7.507 0.114 RESID 56 (E): N 125.504 125.504 124.746 0.758 RESID 56 (E): HA 4.165 4.165 4.150 0.015 RESID 56 (E): CA 57.790 57.790 58.627 -0.837 RESID 56 (E): CB 29.380 29.380 29.815 -0.435 RESID 56 (E): H 8.900 8.900 8.737 0.163 RESID 57 (K): N 118.852 118.852 118.627 0.225 RESID 57 (K): HA 4.271 4.271 4.471 -0.200 RESID 57 (K): CA 55.301 55.301 54.645 0.656 RESID 57 (K): CB 33.406 33.406 31.349 2.057 RESID 57 (K): H 8.046 8.046 7.518 0.528 RESID 58 (M): N 124.569 124.569 125.561 -0.992 RESID 58 (M): HA 4.298 4.298 4.481 -0.183 RESID 58 (M): CA 55.097 55.097 56.049 -0.952 RESID 58 (M): CB 34.898 34.898 32.906 1.992 RESID 58 (M): H 8.828 8.828 8.438 0.390 RESID 59 (M): N 120.987 120.987 120.819 0.168 RESID 59 (M): HA 5.770 5.770 5.278 0.492 RESID 59 (M): CA 54.710 54.710 55.256 -0.546 RESID 59 (M): CB 39.417 39.417 37.845 1.572 RESID 59 (M): H 8.373 8.373 8.379 -0.006 RESID 60 (L): N 118.365 118.365 121.458 -3.093 RESID 60 (L): HA 5.601 5.601 4.679 0.922 RESID 60 (L): CA 52.986 52.986 54.210 -1.224 RESID 60 (L): CB 47.341 47.341 45.956 1.385 RESID 60 (L): H 9.029 9.029 9.100 -0.071 RESID 61 (R): N 121.269 121.269 121.626 -0.357 RESID 61 (R): HA 5.443 5.443 4.940 0.503 RESID 61 (R): CA 54.634 54.634 55.311 -0.677 RESID 61 (R): CB 34.722 34.722 34.048 0.674 RESID 61 (R): H 6.284 6.284 8.964 -2.680 RESID 62 (L): N 126.662 126.662 125.986 0.676 RESID 62 (L): HA 5.045 5.045 4.835 0.210 RESID 62 (L): CA 54.249 54.249 53.862 0.387 RESID 62 (L): CB 43.062 43.062 45.798 -2.736 RESID 62 (L): H 9.255 9.255 9.143 0.112 RESID 63 (I): N 123.421 123.421 122.048 1.373 RESID 63 (I): HA 4.605 4.605 4.993 -0.388 RESID 63 (I): CA 59.838 59.838 57.878 1.960 RESID 63 (I): CB 38.721 38.721 38.672 0.049 RESID 63 (I): H 8.938 8.938 8.373 0.565 RESID 64 (G): N 115.528 115.528 114.561 0.967 RESID 64 (G): CA 45.584 45.584 44.356 1.228 RESID 64 (G): H 9.326 9.326 8.886 0.440 RESID 65 (K): N 119.432 119.432 119.824 -0.392 RESID 65 (K): HA 4.289 4.289 4.651 -0.362 RESID 65 (K): CA 56.602 56.602 56.570 0.032 RESID 65 (K): CB 34.433 34.433 33.369 1.064 RESID 65 (K): H 8.347 8.347 7.787 0.560 RESID 66 (V): N 122.174 122.174 121.715 0.459 RESID 66 (V): HA 4.082 4.082 4.151 -0.069 RESID 66 (V): CA 62.229 62.229 62.014 0.215 RESID 66 (V): CB 33.298 33.298 32.756 0.542 RESID 66 (V): H 8.627 8.627 8.431 0.196 RESID 67 (D): N 125.488 125.488 124.554 0.934 RESID 67 (D): HA 4.708 4.708 4.685 0.023 RESID 67 (D): CA 53.107 53.107 53.824 -0.717 RESID 67 (D): CB 40.988 40.988 40.267 0.721 RESID 67 (D): H 8.450 8.450 8.583 -0.133 RESID 68 (E): N 124.482 124.482 123.832 0.650 RESID 68 (E): HA 4.103 4.103 4.467 -0.364 RESID 68 (E): CA 57.718 57.718 55.748 1.970 RESID 68 (E): CB 29.619 29.619 28.325 1.294 RESID 68 (E): H 8.748 8.748 8.413 0.335 RESID 69 (S): N 115.608 115.608 114.292 1.316 RESID 69 (S): HA 4.321 4.321 4.547 -0.226 RESID 69 (S): CA 60.088 60.088 59.163 0.925 RESID 69 (S): CB 63.235 63.235 64.667 -1.432 RESID 69 (S): H 8.488 8.488 7.755 0.734 RESID 70 (K): N 121.729 121.729 120.048 1.681 RESID 70 (K): HA 4.400 4.400 4.465 -0.065 RESID 70 (K): CA 55.358 55.358 56.290 -0.932 RESID 70 (K): CB 32.498 32.498 33.209 -0.711 RESID 70 (K): H 7.698 7.698 8.173 -0.475 RESID 71 (K): N 121.014 121.014 122.335 -1.321 RESID 71 (K): HA 4.389 4.389 4.133 0.256 RESID 71 (K): CA 56.609 56.609 56.591 0.018 RESID 71 (K): CB 33.261 33.261 32.937 0.325 RESID 71 (K): H 7.754 7.754 7.745 0.009 RESID 72 (R): N 122.136 122.136 122.091 0.045 RESID 72 (R): HA 4.576 4.576 4.540 0.036 RESID 72 (R): CA 55.033 55.033 55.505 -0.472 RESID 72 (R): CB 32.195 32.195 33.539 -1.344 RESID 72 (R): H 8.400 8.400 8.562 -0.162 RESID 73 (K): N 121.365 121.365 122.425 -1.060 RESID 73 (K): HA 4.881 4.881 4.421 0.460 RESID 73 (K): CA 55.369 55.369 54.780 0.589 RESID 73 (K): CB 34.567 34.567 32.092 2.475 RESID 73 (K): H 8.399 8.399 8.608 -0.209 RESID 74 (D): N 122.006 122.006 121.753 0.253 RESID 74 (D): HA 4.640 4.640 4.242 0.398 RESID 74 (D): CA 52.882 52.882 56.194 -3.312 RESID 74 (D): CB 40.407 40.407 41.289 -0.882 RESID 74 (D): H 8.570 8.570 8.592 -0.022 RESID 75 (N): N 116.314 116.314 117.176 -0.862 RESID 75 (N): HA 4.541 4.541 4.705 -0.164 RESID 75 (N): CA 54.798 54.798 54.021 0.777 RESID 75 (N): CB 38.242 38.242 39.694 -1.452 RESID 75 (N): H 8.417 8.417 8.512 -0.095 RESID 76 (E): N 119.074 119.074 120.340 -1.266 RESID 76 (E): HA 4.372 4.372 4.520 -0.148 RESID 76 (E): CA 56.163 56.163 56.870 -0.707 RESID 76 (E): CB 30.203 30.203 30.029 0.174 RESID 76 (E): H 8.166 8.166 7.897 0.269 RESID 77 (G): N 107.105 107.105 109.766 -2.661 RESID 77 (G): CA 45.278 45.278 45.336 -0.058 RESID 77 (G): H 8.115 8.115 8.625 -0.510 RESID 78 (N): N 119.847 119.847 117.796 2.051 RESID 78 (N): HA 4.741 4.741 4.521 0.220 RESID 78 (N): CA 52.832 52.832 53.656 -0.824 RESID 78 (N): CB 39.118 39.118 38.020 1.098 RESID 78 (N): H 8.545 8.545 8.309 0.236 RESID 79 (E): N 121.696 121.696 119.311 2.385 RESID 79 (E): HA 4.459 4.459 4.462 -0.003 RESID 79 (E): CA 56.747 56.747 55.078 1.669 RESID 79 (E): CB 30.605 30.605 29.230 1.375 RESID 79 (E): H 8.681 8.681 8.346 0.335 RESID 80 (V): N 123.885 123.885 121.035 2.850 RESID 80 (V): HA 4.238 4.238 3.999 0.239 RESID 80 (V): CA 61.531 61.531 63.530 -1.999 RESID 80 (V): CB 33.500 33.500 32.402 1.098 RESID 80 (V): H 8.551 8.551 7.776 0.775 RESID 81 (V): N 126.595 126.595 126.771 -0.176 RESID 81 (V): HA 4.419 4.419 4.138 0.281 RESID 81 (V): CA 59.529 59.529 63.851 -4.322 RESID 81 (V): CB 32.822 32.822 30.975 1.847 RESID 81 (V): H 8.397 8.397 8.545 -0.148 RESID 82 (P): HA 4.421 4.421 4.779 -0.358 RESID 82 (P): CA 62.661 62.661 62.576 0.085 RESID 82 (P): CB 32.336 32.336 33.360 -1.024 RESID 83 (K): N 121.854 121.854 118.577 3.277 RESID 83 (K): HA 4.562 4.562 4.623 -0.061 RESID 83 (K): CA 53.596 53.596 54.729 -1.133 RESID 83 (K): CB 32.408 32.408 33.944 -1.536 RESID 83 (K): H 8.309 8.309 8.392 -0.083 RESID 84 (P): HA 4.303 4.303 4.521 -0.218 RESID 84 (P): CA 62.543 62.543 62.592 -0.049 RESID 84 (P): CB 32.729 32.729 32.458 0.271 RESID 85 (Q): N 121.286 121.286 120.443 0.843 RESID 85 (Q): HA 4.143 4.143 4.313 -0.170 RESID 85 (Q): CA 56.055 56.055 56.326 -0.271 RESID 85 (Q): CB 29.738 29.738 29.777 -0.039 RESID 85 (Q): H 8.461 8.461 8.574 -0.113 RESID 86 (R): N 120.981 120.981 122.338 -1.357 RESID 86 (R): HA 5.167 5.167 5.204 -0.037 RESID 86 (R): CA 54.514 54.514 55.275 -0.761 RESID 86 (R): CB 33.327 33.327 32.475 0.852 RESID 86 (R): H 8.247 8.247 8.359 -0.112 RESID 87 (H): N 120.562 120.562 125.721 -5.159 RESID 87 (H): HA 4.724 4.724 4.983 -0.259 RESID 87 (H): CA 54.106 54.106 54.844 -0.738 RESID 87 (H): CB 33.449 33.449 32.913 0.536 RESID 87 (H): H 8.613 8.613 9.141 -0.528 RESID 88 (M): N 126.389 126.389 118.926 7.463 RESID 88 (M): HA 5.284 5.284 4.895 0.389 RESID 88 (M): CA 54.720 54.720 53.911 0.809 RESID 88 (M): CB 36.014 36.014 35.497 0.517 RESID 88 (M): H 8.732 8.732 8.459 0.273 RESID 89 (F): N 122.260 122.260 119.483 2.777 RESID 89 (F): HA 5.192 5.192 5.104 0.088 RESID 89 (F): CA 56.246 56.246 56.027 0.219 RESID 89 (F): CB 44.171 44.171 42.598 1.573 RESID 89 (F): H 9.005 9.005 8.772 0.233 RESID 90 (S): N 115.889 115.889 117.198 -1.309 RESID 90 (S): HA 5.637 5.637 4.915 0.722 RESID 90 (S): CA 56.750 56.750 57.862 -1.112 RESID 90 (S): CB 64.977 64.977 63.895 1.081 RESID 90 (S): H 8.652 8.652 9.195 -0.543 RESID 91 (F): N 120.746 120.746 122.466 -1.720 RESID 91 (F): HA 4.879 4.879 4.871 0.008 RESID 91 (F): CA 57.418 57.418 57.255 0.163 RESID 91 (F): CB 43.524 43.524 42.209 1.315 RESID 91 (F): H 8.970 8.970 8.219 0.751 RESID 92 (N): N 115.909 115.909 117.183 -1.274 RESID 92 (N): HA 5.091 5.091 4.934 0.157 RESID 92 (N): CA 52.517 52.517 53.138 -0.621 RESID 92 (N): CB 39.934 39.934 39.749 0.185 RESID 92 (N): H 9.113 9.113 9.151 -0.038 RESID 93 (N): N 118.503 118.503 116.302 2.201 RESID 93 (N): HA 4.900 4.900 4.914 -0.014 RESID 93 (N): CA 53.078 53.078 53.455 -0.377 RESID 93 (N): CB 41.874 41.874 41.197 0.677 RESID 93 (N): H 7.266 7.266 7.766 -0.500 RESID 94 (R): N 130.177 130.177 124.442 5.735 RESID 94 (R): HA 3.857 3.857 4.134 -0.277 RESID 94 (R): CA 59.154 59.154 58.806 0.348 RESID 94 (R): CB 30.101 30.101 30.115 -0.014 RESID 94 (R): H 9.309 9.309 8.814 0.495 RESID 95 (T): N 115.564 115.564 116.842 -1.278 RESID 95 (T): HA 4.008 4.008 4.108 -0.100 RESID 95 (T): CA 66.418 66.418 65.634 0.784 RESID 95 (T): CB 67.841 67.841 68.257 -0.416 RESID 95 (T): H 7.970 7.970 8.215 -0.245 RESID 96 (V): N 121.776 121.776 122.130 -0.354 RESID 96 (V): HA 3.777 3.777 3.654 0.123 RESID 96 (V): CA 66.018 66.018 66.434 -0.416 RESID 96 (V): CB 32.273 32.273 31.430 0.843 RESID 96 (V): H 7.585 7.585 7.877 -0.292 RESID 97 (M): N 117.500 117.500 118.802 -1.302 RESID 97 (M): HA 2.353 2.353 3.159 -0.806 RESID 97 (M): CA 59.703 59.703 58.602 1.101 RESID 97 (M): CB 32.302 32.302 31.856 0.446 RESID 97 (M): H 7.324 7.324 8.051 -0.727 RESID 98 (D): N 118.161 118.161 119.371 -1.210 RESID 98 (D): HA 4.281 4.281 4.302 -0.021 RESID 98 (D): CA 57.434 57.434 57.201 0.233 RESID 98 (D): CB 39.964 39.964 40.801 -0.837 RESID 98 (D): H 8.705 8.705 7.872 0.833 RESID 99 (N): N 120.218 120.218 118.017 2.201 RESID 99 (N): HA 4.451 4.451 4.436 0.015 RESID 99 (N): CA 55.838 55.838 55.912 -0.074 RESID 99 (N): CB 38.401 38.401 38.786 -0.385 RESID 99 (N): H 8.094 8.094 7.608 0.486 RESID 100 (I): N 121.139 121.139 119.772 1.367 RESID 100 (I): HA 3.635 3.635 3.809 -0.174 RESID 100 (I): CA 62.888 62.888 63.752 -0.864 RESID 100 (I): CB 35.731 35.731 36.950 -1.218 RESID 100 (I): H 8.035 8.035 7.577 0.458 RESID 101 (K): N 120.778 120.778 121.158 -0.380 RESID 101 (K): HA 3.642 3.642 3.962 -0.320 RESID 101 (K): CA 60.381 60.381 59.892 0.489 RESID 101 (K): CB 32.801 32.801 32.450 0.350 RESID 101 (K): H 8.911 8.911 7.444 1.467 RESID 102 (M): N 116.806 116.806 115.181 1.625 RESID 102 (M): HA 4.183 4.183 4.151 0.032 RESID 102 (M): CA 58.598 58.598 58.926 -0.328 RESID 102 (M): CB 32.203 32.203 32.045 0.158 RESID 102 (M): H 8.043 8.043 8.028 0.015 RESID 103 (T): N 117.934 117.934 117.433 0.501 RESID 103 (T): HA 3.851 3.851 4.037 -0.186 RESID 103 (T): CA 66.460 66.460 66.550 -0.090 RESID 103 (T): CB 68.233 68.233 68.901 -0.668 RESID 103 (T): H 7.683 7.683 7.295 0.388 RESID 104 (L): N 119.371 119.371 122.416 -3.045 RESID 104 (L): HA 3.872 3.872 3.947 -0.075 RESID 104 (L): CA 58.007 58.007 58.375 -0.368 RESID 104 (L): CB 42.997 42.997 41.692 1.305 RESID 104 (L): H 8.542 8.542 8.600 -0.058 RESID 105 (Q): N 118.153 118.153 117.024 1.129 RESID 105 (Q): HA 3.907 3.907 4.063 -0.156 RESID 105 (Q): CA 59.305 59.305 58.914 0.391 RESID 105 (Q): CB 28.375 28.375 28.196 0.179 RESID 105 (Q): H 8.726 8.726 8.065 0.661 RESID 106 (Q): N 118.162 118.162 119.311 -1.149 RESID 106 (Q): HA 4.052 4.052 4.158 -0.106 RESID 106 (Q): CA 58.747 58.747 57.714 1.033 RESID 106 (Q): CB 28.417 28.417 28.755 -0.338 RESID 106 (Q): H 7.588 7.588 7.626 -0.038 RESID 107 (I): N 120.255 120.255 121.022 -0.767 RESID 107 (I): HA 3.461 3.461 3.436 0.025 RESID 107 (I): CA 65.536 65.536 65.553 -0.017 RESID 107 (I): CB 39.172 39.172 38.057 1.115 RESID 107 (I): H 7.816 7.816 8.145 -0.329 RESID 108 (I): N 117.519 117.519 118.391 -0.872 RESID 108 (I): HA 3.789 3.789 3.760 0.029 RESID 108 (I): CA 65.619 65.619 64.895 0.724 RESID 108 (I): CB 38.319 38.319 37.841 0.478 RESID 108 (I): H 8.727 8.727 7.937 0.790 RESID 109 (S): N 114.275 114.275 114.879 -0.604 RESID 109 (S): HA 4.204 4.204 4.129 0.075 RESID 109 (S): CA 61.715 61.715 61.158 0.557 RESID 109 (S): CB 62.696 62.696 62.890 -0.194 RESID 109 (S): H 7.836 7.836 7.876 -0.040 RESID 110 (R): N 121.119 121.119 120.034 1.085 RESID 110 (R): HA 4.114 4.114 4.177 -0.063 RESID 110 (R): CA 58.274 58.274 58.666 -0.392 RESID 110 (R): CB 29.794 29.794 30.496 -0.702 RESID 110 (R): H 7.552 7.552 7.634 -0.082 RESID 111 (Y): N 117.159 117.159 117.505 -0.346 RESID 111 (Y): HA 4.771 4.771 4.558 0.213 RESID 111 (Y): CA 57.679 57.679 57.435 0.244 RESID 111 (Y): CB 37.584 37.584 37.907 -0.323 RESID 111 (Y): H 7.455 7.455 7.530 -0.075 RESID 112 (K): N 121.022 121.022 119.197 1.825 RESID 112 (K): HA 4.350 4.350 4.393 -0.043 RESID 112 (K): CA 57.422 57.422 58.450 -1.028 RESID 112 (K): CB 32.969 32.969 31.993 0.976 RESID 112 (K): H 7.767 7.767 8.302 -0.535 RESID 113 (D): N 120.691 120.691 119.653 1.038 RESID 113 (D): HA 4.622 4.622 4.646 -0.024 RESID 113 (D): CA 54.316 54.316 55.170 -0.854 RESID 113 (D): CB 41.040 41.040 41.337 -0.296 RESID 113 (D): H 8.284 8.284 8.001 0.283 RESID 114 (A): N 123.637 123.637 121.751 1.886 RESID 114 (A): HA 4.341 4.341 4.233 0.108 RESID 114 (A): CA 52.958 52.958 52.615 0.343 RESID 114 (A): CB 18.898 18.898 19.628 -0.730 RESID 114 (A): H 8.025 8.025 7.754 0.271 N HA C CA CB H RESID 4 (S): -2.043 0.395 ----- -0.571 -1.762 -0.383 RESID 5 (G): -0.351 ----- ----- 0.193 ----- 0.192 RESID 6 (A): 1.199 0.519 ----- -0.017 0.414 0.011 RESID 7 (A): -7.320 0.718 ----- 1.632 2.560 0.181 RESID 8 (I): 1.836 -0.165 ----- -0.417 0.730 0.691 RESID 9 (F): 1.471 -0.510 ----- 0.818 -1.566 0.468 RESID 10 (E): -0.320 -0.488 ----- -0.224 -1.381 0.151 RESID 11 (K): -9.575 -0.526 ----- 1.285 -0.656 -0.607 RESID 12 (V): 4.003 0.140 ----- 1.276 0.059 0.415 RESID 13 (S): -1.029 0.083 ----- -0.141 0.258 -0.102 RESID 14 (G): 0.642 ----- ----- 1.753 ----- 0.096 RESID 15 (I): 4.240 0.198 ----- 0.822 1.844 -0.359 RESID 16 (I): 2.664 -0.133 ----- 0.696 0.003 0.543 RESID 17 (A): -1.075 -0.112 ----- 0.730 0.455 -0.253 RESID 18 (I): -1.984 0.046 ----- -0.171 0.176 0.232 RESID 19 (N): 2.646 0.084 ----- -0.639 -0.325 0.336 RESID 20 (E): -0.373 0.315 ----- -0.656 1.218 0.441 RESID 21 (D): 4.774 0.058 ----- 0.665 -0.227 0.594 RESID 22 (V): -5.540 0.075 ----- -1.062 0.380 -0.627 RESID 23 (S): -3.526 0.551 ----- -8.136 3.006 -0.511 RESID 24 (P): ----- 0.619 ----- -0.509 2.866 ----- RESID 25 (A): 1.161 0.429 ----- -0.548 2.104 0.251 RESID 26 (E): -2.227 0.459 ----- -1.985 0.423 -0.458 RESID 27 (L): -3.562 -0.067 ----- 0.117 1.472 0.339 RESID 28 (T): -2.416 0.327 ----- -1.647 1.335 0.149 RESID 29 (W): 1.461 -0.015 ----- 0.075 -0.383 0.086 RESID 30 (R): -1.407 0.064 ----- -0.069 0.246 -1.227 RESID 31 (S): 0.937 0.109 ----- -0.958 0.575 -0.364 RESID 32 (T): 1.387 -0.142 ----- 0.956 -0.462 -0.471 RESID 33 (D): -2.375 0.050 ----- -0.671 -0.940 -0.131 RESID 34 (G): -0.211 ----- ----- 0.565 ----- 0.694 RESID 35 (D): -2.279 -0.034 ----- 0.188 -0.908 -0.369 RESID 36 (K): -1.556 0.132 ----- -0.091 1.471 -0.158 RESID 37 (V): -2.262 0.507 ----- -0.069 1.179 0.084 RESID 38 (H): -1.374 -0.030 ----- 0.914 0.170 0.153 RESID 39 (T): 4.818 0.230 ----- 0.205 0.818 0.462 RESID 40 (V): 0.220 -0.586 ----- 0.315 -0.800 0.469 RESID 41 (V): 2.900 -0.051 ----- 0.710 -1.646 0.464 RESID 42 (L): 2.669 -0.444 ----- 2.120 -1.093 0.200 RESID 43 (S): -5.761 -0.344 ----- -2.256 -1.787 -0.868 RESID 44 (T): -1.811 0.349 ----- -1.677 1.216 0.087 RESID 45 (I): -0.234 0.469 ----- -4.273 -0.916 -0.475 RESID 46 (D): 3.062 -0.075 ----- 0.085 0.291 0.217 RESID 47 (K): -5.860 0.176 ----- -0.265 0.878 -0.526 RESID 48 (L): 0.731 0.375 ----- -1.130 0.145 0.111 RESID 49 (Q): 0.882 0.423 ----- -1.476 -0.621 0.613 RESID 50 (A): -1.757 1.140 ----- -1.115 1.476 0.643 RESID 51 (T): -0.326 -0.178 ----- -0.942 -0.402 -0.088 RESID 52 (P): ----- 0.121 ----- -0.012 0.477 ----- RESID 53 (A): ----- -0.052 ----- 0.538 -0.562 ----- RESID 54 (S): -5.737 -0.082 ----- -1.501 0.023 -0.458 RESID 55 (S): -0.122 0.115 ----- -0.726 0.265 0.114 RESID 56 (E): 0.758 0.015 ----- -0.837 -0.435 0.163 RESID 57 (K): 0.225 -0.200 ----- 0.656 2.057 0.528 RESID 58 (M): -0.992 -0.183 ----- -0.952 1.992 0.390 RESID 59 (M): 0.168 0.492 ----- -0.546 1.572 -0.006 RESID 60 (L): -3.093 0.922 ----- -1.224 1.385 -0.071 RESID 61 (R): -0.357 0.503 ----- -0.677 0.674 -2.680 RESID 62 (L): 0.676 0.210 ----- 0.387 -2.736 0.112 RESID 63 (I): 1.373 -0.388 ----- 1.960 0.049 0.565 RESID 64 (G): 0.967 ----- ----- 1.228 ----- 0.440 RESID 65 (K): -0.392 -0.362 ----- 0.032 1.064 0.560 RESID 66 (V): 0.459 -0.069 ----- 0.215 0.542 0.196 RESID 67 (D): 0.934 0.023 ----- -0.717 0.721 -0.133 RESID 68 (E): 0.650 -0.364 ----- 1.970 1.294 0.335 RESID 69 (S): 1.316 -0.226 ----- 0.925 -1.432 0.734 RESID 70 (K): 1.681 -0.065 ----- -0.932 -0.711 -0.475 RESID 71 (K): -1.321 0.256 ----- 0.018 0.325 0.009 RESID 72 (R): 0.045 0.036 ----- -0.472 -1.344 -0.162 RESID 73 (K): -1.060 0.460 ----- 0.589 2.475 -0.209 RESID 74 (D): 0.253 0.398 ----- -3.312 -0.882 -0.022 RESID 75 (N): -0.862 -0.164 ----- 0.777 -1.452 -0.095 RESID 76 (E): -1.266 -0.148 ----- -0.707 0.174 0.269 RESID 77 (G): -2.661 ----- ----- -0.058 ----- -0.510 RESID 78 (N): 2.051 0.220 ----- -0.824 1.098 0.236 RESID 79 (E): 2.385 -0.003 ----- 1.669 1.375 0.335 RESID 80 (V): 2.850 0.239 ----- -1.999 1.098 0.775 RESID 81 (V): -0.176 0.281 ----- -4.322 1.847 -0.148 RESID 82 (P): ----- -0.358 ----- 0.085 -1.024 ----- RESID 83 (K): 3.277 -0.061 ----- -1.133 -1.536 -0.083 RESID 84 (P): ----- -0.218 ----- -0.049 0.271 ----- RESID 85 (Q): 0.843 -0.170 ----- -0.271 -0.039 -0.113 RESID 86 (R): -1.357 -0.037 ----- -0.761 0.852 -0.112 RESID 87 (H): -5.159 -0.259 ----- -0.738 0.536 -0.528 RESID 88 (M): 7.463 0.389 ----- 0.809 0.517 0.273 RESID 89 (F): 2.777 0.088 ----- 0.219 1.573 0.233 RESID 90 (S): -1.309 0.722 ----- -1.112 1.081 -0.543 RESID 91 (F): -1.720 0.008 ----- 0.163 1.315 0.751 RESID 92 (N): -1.274 0.157 ----- -0.621 0.185 -0.038 RESID 93 (N): 2.201 -0.014 ----- -0.377 0.677 -0.500 RESID 94 (R): 5.735 -0.277 ----- 0.348 -0.014 0.495 RESID 95 (T): -1.278 -0.100 ----- 0.784 -0.416 -0.245 RESID 96 (V): -0.354 0.123 ----- -0.416 0.843 -0.292 RESID 97 (M): -1.302 -0.806 ----- 1.101 0.446 -0.727 RESID 98 (D): -1.210 -0.021 ----- 0.233 -0.837 0.833 RESID 99 (N): 2.201 0.015 ----- -0.074 -0.385 0.486 RESID 100 (I): 1.367 -0.174 ----- -0.864 -1.218 0.458 RESID 101 (K): -0.380 -0.320 ----- 0.489 0.350 1.467 RESID 102 (M): 1.625 0.032 ----- -0.328 0.158 0.015 RESID 103 (T): 0.501 -0.186 ----- -0.090 -0.668 0.388 RESID 104 (L): -3.045 -0.075 ----- -0.368 1.305 -0.058 RESID 105 (Q): 1.129 -0.156 ----- 0.391 0.179 0.661 RESID 106 (Q): -1.149 -0.106 ----- 1.033 -0.338 -0.038 RESID 107 (I): -0.767 0.025 ----- -0.017 1.115 -0.329 RESID 108 (I): -0.872 0.029 ----- 0.724 0.478 0.790 RESID 109 (S): -0.604 0.075 ----- 0.557 -0.194 -0.040 RESID 110 (R): 1.085 -0.063 ----- -0.392 -0.702 -0.082 RESID 111 (Y): -0.346 0.213 ----- 0.244 -0.323 -0.075 RESID 112 (K): 1.825 -0.043 ----- -1.028 0.976 -0.535 RESID 113 (D): 1.038 -0.024 ----- -0.854 -0.296 0.283 RESID 114 (A): 1.886 0.108 ----- 0.343 -0.730 0.271 DATA CS_STAT_INFO N RMS: 2.610 ppm Count: 106 Average Difference: 0.125 +/- 2.619 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 117 Average Difference: -0.047 +/- 0.318 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: 1.335 ppm Count: 112 Average Difference: 0.244 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.136 ppm Count: 107 Average Difference: -0.273 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 106 Average Difference: -0.050 +/- 0.509 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.438 0.233 RESID 3 (H): CA 56.018 56.018 57.168 -1.150 RESID 3 (H): CB 31.012 31.012 28.950 2.062 RESID 4 (S): N 113.582 113.582 113.011 0.571 RESID 4 (S): HA 5.476 5.476 5.290 0.186 RESID 4 (S): CA 56.911 56.911 57.450 -0.539 RESID 4 (S): CB 66.007 66.007 66.778 -0.771 RESID 4 (S): H 7.846 7.846 7.905 -0.059 RESID 5 (G): N 106.287 106.287 106.724 -0.437 RESID 5 (G): CA 45.598 45.598 45.470 0.128 RESID 5 (G): H 8.370 8.370 8.467 -0.097 RESID 6 (A): N 125.234 125.234 124.867 0.367 RESID 6 (A): HA 4.944 4.944 4.608 0.336 RESID 6 (A): CA 52.724 52.724 52.349 0.375 RESID 6 (A): CB 19.191 19.191 18.653 0.538 RESID 6 (A): H 8.641 8.641 8.722 -0.081 RESID 7 (A): N 120.006 120.006 126.886 -6.880 RESID 7 (A): HA 4.646 4.646 4.113 0.533 RESID 7 (A): CA 51.586 51.586 49.413 2.173 RESID 7 (A): CB 23.812 23.812 20.985 2.827 RESID 7 (A): H 8.383 8.383 7.739 0.644 RESID 8 (I): N 125.510 125.510 123.591 1.919 RESID 8 (I): HA 4.983 4.983 5.105 -0.122 RESID 8 (I): CA 60.045 60.045 60.526 -0.482 RESID 8 (I): CB 39.721 39.721 38.379 1.342 RESID 8 (I): H 9.350 9.350 8.385 0.965 RESID 9 (F): N 129.603 129.603 128.348 1.255 RESID 9 (F): HA 4.285 4.285 4.684 -0.399 RESID 9 (F): CA 56.230 56.230 55.950 0.279 RESID 9 (F): CB 39.649 39.649 41.685 -2.036 RESID 9 (F): H 8.451 8.451 8.047 0.404 RESID 10 (E): N 126.293 126.293 124.852 1.441 RESID 10 (E): HA 3.170 3.170 3.573 -0.403 RESID 10 (E): CA 56.764 56.764 57.010 -0.246 RESID 10 (E): CB 26.641 26.641 27.433 -0.792 RESID 10 (E): H 8.689 8.689 8.301 0.388 RESID 11 (K): N 104.794 104.794 115.006 -10.212 RESID 11 (K): HA 3.397 3.397 3.917 -0.520 RESID 11 (K): CA 58.589 58.589 57.337 1.252 RESID 11 (K): CB 30.213 30.213 31.524 -1.312 RESID 11 (K): H 7.878 7.878 8.400 -0.522 RESID 12 (V): N 123.788 123.788 118.459 5.329 RESID 12 (V): HA 4.410 4.410 4.348 0.062 RESID 12 (V): CA 61.803 61.803 61.165 0.638 RESID 12 (V): CB 34.310 34.310 36.214 -1.904 RESID 12 (V): H 7.923 7.923 7.411 0.512 RESID 13 (S): N 121.865 121.865 120.012 1.853 RESID 13 (S): HA 4.618 4.618 4.590 0.028 RESID 13 (S): CA 59.724 59.724 58.306 1.419 RESID 13 (S): CB 63.709 63.709 62.939 0.770 RESID 13 (S): H 8.880 8.880 8.847 0.033 RESID 14 (G): N 113.235 113.235 112.282 0.953 RESID 14 (G): CA 46.397 46.397 43.968 2.429 RESID 14 (G): H 8.283 8.283 8.268 0.015 RESID 15 (I): N 123.254 123.254 119.319 3.935 RESID 15 (I): HA 4.807 4.807 4.542 0.265 RESID 15 (I): CA 59.373 59.373 59.092 0.281 RESID 15 (I): CB 41.731 41.731 39.302 2.429 RESID 15 (I): H 8.305 8.305 8.593 -0.288 RESID 16 (I): N 128.582 128.582 128.942 -0.360 RESID 16 (I): HA 4.966 4.966 5.109 -0.143 RESID 16 (I): CA 59.827 59.827 59.915 -0.088 RESID 16 (I): CB 41.896 41.896 40.461 1.435 RESID 16 (I): H 9.425 9.425 8.623 0.802 RESID 17 (A): N 128.450 128.450 130.782 -2.332 RESID 17 (A): HA 5.092 5.092 5.106 -0.014 RESID 17 (A): CA 51.225 51.225 50.515 0.710 RESID 17 (A): CB 22.309 22.309 22.517 -0.208 RESID 17 (A): H 8.969 8.969 9.156 -0.187 RESID 18 (I): N 122.347 122.347 123.277 -0.930 RESID 18 (I): HA 4.573 4.573 4.192 0.381 RESID 18 (I): CA 60.692 60.692 60.911 -0.219 RESID 18 (I): CB 39.160 39.160 38.670 0.490 RESID 18 (I): H 8.663 8.663 8.612 0.051 RESID 19 (N): N 128.337 128.337 125.534 2.803 RESID 19 (N): HA 5.065 5.065 4.931 0.134 RESID 19 (N): CA 51.685 51.685 52.430 -0.745 RESID 19 (N): CB 39.666 39.666 40.095 -0.429 RESID 19 (N): H 9.375 9.375 9.021 0.354 RESID 20 (E): N 121.680 121.680 122.168 -0.488 RESID 20 (E): HA 4.692 4.692 4.456 0.236 RESID 20 (E): CA 55.920 55.920 56.699 -0.779 RESID 20 (E): CB 30.883 30.883 29.729 1.154 RESID 20 (E): H 9.037 9.037 8.699 0.338 RESID 21 (D): N 121.002 121.002 118.511 2.491 RESID 21 (D): HA 4.608 4.608 4.669 -0.061 RESID 21 (D): CA 55.496 55.496 55.404 0.091 RESID 21 (D): CB 40.690 40.690 41.293 -0.603 RESID 21 (D): H 8.715 8.715 8.287 0.428 RESID 22 (V): N 113.093 113.093 120.405 -7.312 RESID 22 (V): HA 4.311 4.311 4.283 0.028 RESID 22 (V): CA 59.108 59.108 60.749 -1.641 RESID 22 (V): CB 34.034 34.034 33.391 0.643 RESID 22 (V): H 6.833 6.833 7.742 -0.909 RESID 23 (S): N 114.961 114.961 123.432 -8.471 RESID 23 (S): HA 4.730 4.730 4.281 0.449 RESID 23 (S): CA 53.648 53.648 61.617 -7.969 RESID 23 (S): CB 64.924 64.924 61.085 3.839 RESID 23 (S): H 8.044 8.044 8.780 -0.736 RESID 24 (P): HA 4.756 4.756 4.039 0.717 RESID 24 (P): CA 62.854 62.854 63.268 -0.414 RESID 24 (P): CB 34.798 34.798 31.410 3.388 RESID 25 (A): N 120.374 120.374 118.088 2.286 RESID 25 (A): HA 4.504 4.504 4.158 0.346 RESID 25 (A): CA 52.535 52.535 52.980 -0.445 RESID 25 (A): CB 20.714 20.714 18.895 1.819 RESID 25 (A): H 7.955 7.955 7.086 0.869 RESID 26 (E): N 115.442 115.442 118.934 -3.492 RESID 26 (E): HA 5.034 5.034 5.061 -0.027 RESID 26 (E): CA 54.061 54.061 55.060 -0.999 RESID 26 (E): CB 34.528 34.528 33.694 0.834 RESID 26 (E): H 7.847 7.847 8.205 -0.358 RESID 27 (L): N 124.501 124.501 122.303 2.198 RESID 27 (L): HA 5.021 5.021 5.123 -0.102 RESID 27 (L): CA 53.585 53.585 53.389 0.196 RESID 27 (L): CB 45.727 45.727 45.895 -0.168 RESID 27 (L): H 8.878 8.878 9.128 -0.250 RESID 28 (T): N 121.690 121.690 120.504 1.186 RESID 28 (T): HA 5.200 5.200 4.902 0.298 RESID 28 (T): CA 61.259 61.259 62.439 -1.180 RESID 28 (T): CB 71.693 71.693 71.101 0.592 RESID 28 (T): H 9.264 9.264 8.944 0.320 RESID 29 (W): N 129.692 129.692 128.485 1.207 RESID 29 (W): HA 5.417 5.417 5.736 -0.319 RESID 29 (W): CA 55.805 55.805 55.598 0.207 RESID 29 (W): CB 32.181 32.181 32.903 -0.722 RESID 29 (W): H 9.429 9.429 9.392 0.037 RESID 30 (R): N 126.426 126.426 127.770 -1.344 RESID 30 (R): HA 4.813 4.813 4.575 0.238 RESID 30 (R): CA 53.349 53.349 53.624 -0.275 RESID 30 (R): CB 33.832 33.832 33.342 0.490 RESID 30 (R): H 7.602 7.602 8.520 -0.918 RESID 31 (S): N 118.496 118.496 118.807 -0.311 RESID 31 (S): HA 4.108 4.108 4.066 0.042 RESID 31 (S): CA 57.777 57.777 59.298 -1.522 RESID 31 (S): CB 64.221 64.221 63.987 0.234 RESID 31 (S): H 8.089 8.089 8.279 -0.190 RESID 32 (T): N 119.210 119.210 121.615 -2.405 RESID 32 (T): HA 3.855 3.855 4.068 -0.213 RESID 32 (T): CA 66.281 66.281 65.652 0.629 RESID 32 (T): CB 68.554 68.554 69.060 -0.506 RESID 32 (T): H 8.542 8.542 9.134 -0.592 RESID 33 (D): N 117.365 117.365 121.275 -3.910 RESID 33 (D): HA 4.614 4.614 4.674 -0.060 RESID 33 (D): CA 54.460 54.460 53.721 0.739 RESID 33 (D): CB 41.103 41.103 39.309 1.794 RESID 33 (D): H 8.220 8.220 8.215 0.005 RESID 34 (G): N 107.685 107.685 110.373 -2.688 RESID 34 (G): CA 45.622 45.622 45.217 0.405 RESID 34 (G): H 8.254 8.254 7.892 0.362 RESID 35 (D): N 118.050 118.050 119.928 -1.878 RESID 35 (D): HA 4.509 4.509 4.675 -0.166 RESID 35 (D): CA 54.826 54.826 54.401 0.425 RESID 35 (D): CB 41.168 41.168 42.255 -1.087 RESID 35 (D): H 8.257 8.257 8.267 -0.010 RESID 36 (K): N 120.447 120.447 121.049 -0.602 RESID 36 (K): HA 4.813 4.813 4.668 0.145 RESID 36 (K): CA 55.533 55.533 55.642 -0.109 RESID 36 (K): CB 35.789 35.789 34.218 1.571 RESID 36 (K): H 7.757 7.757 7.829 -0.072 RESID 37 (V): N 121.785 121.785 124.433 -2.648 RESID 37 (V): HA 5.272 5.272 4.857 0.415 RESID 37 (V): CA 60.276 60.276 60.020 0.256 RESID 37 (V): CB 35.955 35.955 34.442 1.513 RESID 37 (V): H 8.535 8.535 8.550 -0.015 RESID 38 (H): N 126.415 126.415 127.538 -1.123 RESID 38 (H): HA 5.047 5.047 5.130 -0.083 RESID 38 (H): CA 56.077 56.077 55.134 0.943 RESID 38 (H): CB 34.269 34.269 34.614 -0.345 RESID 38 (H): H 9.656 9.656 9.493 0.163 RESID 39 (T): N 124.285 124.285 119.108 5.177 RESID 39 (T): HA 5.138 5.138 5.250 -0.112 RESID 39 (T): CA 61.509 61.509 61.226 0.283 RESID 39 (T): CB 71.004 71.004 70.943 0.061 RESID 39 (T): H 8.349 8.349 7.950 0.399 RESID 40 (V): N 126.093 126.093 123.839 2.254 RESID 40 (V): HA 3.906 3.906 4.593 -0.687 RESID 40 (V): CA 60.445 60.445 59.554 0.891 RESID 40 (V): CB 34.403 34.403 36.026 -1.623 RESID 40 (V): H 9.368 9.368 9.199 0.169 RESID 41 (V): N 130.582 130.582 128.230 2.352 RESID 41 (V): HA 3.973 3.973 4.062 -0.089 RESID 41 (V): CA 63.777 63.777 63.069 0.709 RESID 41 (V): CB 30.955 30.955 31.931 -0.976 RESID 41 (V): H 9.031 9.031 8.612 0.419 RESID 42 (L): N 130.805 130.805 127.417 3.388 RESID 42 (L): HA 3.933 3.933 4.248 -0.315 RESID 42 (L): CA 58.672 58.672 57.001 1.671 RESID 42 (L): CB 40.971 40.971 42.039 -1.068 RESID 42 (L): H 9.178 9.178 8.343 0.835 RESID 43 (S): N 109.190 109.190 116.190 -7.000 RESID 43 (S): HA 3.913 3.913 4.189 -0.276 RESID 43 (S): CA 59.401 59.401 61.572 -2.171 RESID 43 (S): CB 61.407 61.407 63.073 -1.666 RESID 43 (S): H 6.954 6.954 7.663 -0.709 RESID 44 (T): N 110.305 110.305 114.338 -4.033 RESID 44 (T): HA 4.508 4.508 4.239 0.269 RESID 44 (T): CA 62.173 62.173 64.413 -2.240 RESID 44 (T): CB 69.990 69.990 69.069 0.921 RESID 44 (T): H 7.640 7.640 8.193 -0.553 RESID 45 (I): N 120.886 120.886 119.666 1.220 RESID 45 (I): HA 4.307 4.307 3.963 0.344 RESID 45 (I): CA 57.892 57.892 62.004 -4.112 RESID 45 (I): CB 36.526 36.526 37.432 -0.906 RESID 45 (I): H 7.100 7.100 7.565 -0.465 RESID 46 (D): N 126.383 126.383 123.378 3.005 RESID 46 (D): HA 4.690 4.690 4.794 -0.104 RESID 46 (D): CA 54.787 54.787 55.037 -0.250 RESID 46 (D): CB 44.737 44.737 44.473 0.264 RESID 46 (D): H 9.315 9.315 9.159 0.156 RESID 47 (K): N 112.478 112.478 117.291 -4.813 RESID 47 (K): HA 4.720 4.720 4.760 -0.040 RESID 47 (K): CA 54.531 54.531 54.728 -0.197 RESID 47 (K): CB 36.758 36.758 35.737 1.021 RESID 47 (K): H 7.534 7.534 7.632 -0.098 RESID 48 (L): N 123.049 123.049 116.558 6.491 RESID 48 (L): HA 5.150 5.150 5.152 -0.002 RESID 48 (L): CA 53.196 53.196 53.971 -0.775 RESID 48 (L): CB 44.860 44.860 44.990 -0.130 RESID 48 (L): H 8.743 8.743 8.132 0.611 RESID 49 (Q): N 123.258 123.258 120.177 3.081 RESID 49 (Q): HA 5.004 5.004 4.640 0.364 RESID 49 (Q): CA 53.594 53.594 55.590 -1.996 RESID 49 (Q): CB 33.068 33.068 33.456 -0.388 RESID 49 (Q): H 9.240 9.240 9.039 0.201 RESID 50 (A): N 123.940 123.940 125.702 -1.762 RESID 50 (A): HA 5.712 5.712 5.116 0.596 RESID 50 (A): CA 50.008 50.008 50.376 -0.368 RESID 50 (A): CB 23.657 23.657 21.972 1.685 RESID 50 (A): H 8.961 8.961 8.392 0.569 RESID 51 (T): N 113.385 113.385 113.509 -0.124 RESID 51 (T): HA 4.400 4.400 4.753 -0.353 RESID 51 (T): CA 59.398 59.398 59.729 -0.331 RESID 51 (T): CB 68.031 68.031 68.442 -0.411 RESID 51 (T): H 8.278 8.278 8.176 0.102 RESID 52 (P): HA 4.613 4.613 4.507 0.106 RESID 52 (P): CA 62.500 62.500 62.424 0.076 RESID 52 (P): CB 32.600 32.600 32.189 0.411 RESID 53 (A): HA 4.044 4.044 4.241 -0.197 RESID 53 (A): CA 54.894 54.894 53.941 0.953 RESID 53 (A): CB 18.087 18.087 18.925 -0.838 RESID 54 (S): N 106.351 106.351 113.056 -6.705 RESID 54 (S): HA 4.249 4.249 4.313 -0.064 RESID 54 (S): CA 58.090 58.090 59.648 -1.558 RESID 54 (S): CB 63.085 63.085 63.124 -0.040 RESID 54 (S): H 7.652 7.652 8.206 -0.554 RESID 55 (S): N 116.965 116.965 115.451 1.514 RESID 55 (S): HA 4.481 4.481 4.593 -0.112 RESID 55 (S): CA 57.450 57.450 58.220 -0.770 RESID 55 (S): CB 64.152 64.152 64.277 -0.125 RESID 55 (S): H 7.621 7.621 7.771 -0.150 RESID 56 (E): N 125.504 125.504 125.465 0.039 RESID 56 (E): HA 4.165 4.165 4.035 0.130 RESID 56 (E): CA 57.790 57.790 58.424 -0.634 RESID 56 (E): CB 29.380 29.380 29.711 -0.331 RESID 56 (E): H 8.900 8.900 8.662 0.238 RESID 57 (K): N 118.852 118.852 120.378 -1.526 RESID 57 (K): HA 4.271 4.271 4.254 0.017 RESID 57 (K): CA 55.301 55.301 56.020 -0.719 RESID 57 (K): CB 33.406 33.406 30.468 2.938 RESID 57 (K): H 8.046 8.046 8.210 -0.164 RESID 58 (M): N 124.569 124.569 124.272 0.297 RESID 58 (M): HA 4.298 4.298 4.615 -0.317 RESID 58 (M): CA 55.097 55.097 55.520 -0.423 RESID 58 (M): CB 34.898 34.898 32.895 2.003 RESID 58 (M): H 8.828 8.828 8.257 0.571 RESID 59 (M): N 120.987 120.987 120.934 0.053 RESID 59 (M): HA 5.770 5.770 5.014 0.756 RESID 59 (M): CA 54.710 54.710 54.942 -0.232 RESID 59 (M): CB 39.417 39.417 37.831 1.586 RESID 59 (M): H 8.373 8.373 9.367 -0.994 RESID 60 (L): N 118.365 118.365 119.538 -1.173 RESID 60 (L): HA 5.601 5.601 4.781 0.820 RESID 60 (L): CA 52.986 52.986 54.388 -1.402 RESID 60 (L): CB 47.341 47.341 45.177 2.164 RESID 60 (L): H 9.029 9.029 8.616 0.413 RESID 61 (R): N 121.269 121.269 123.056 -1.787 RESID 61 (R): HA 5.443 5.443 5.445 -0.002 RESID 61 (R): CA 54.634 54.634 54.872 -0.238 RESID 61 (R): CB 34.722 34.722 34.075 0.647 RESID 61 (R): H 6.284 6.284 9.099 -2.815 RESID 62 (L): N 126.662 126.662 125.846 0.816 RESID 62 (L): HA 5.045 5.045 4.925 0.120 RESID 62 (L): CA 54.249 54.249 53.947 0.302 RESID 62 (L): CB 43.062 43.062 45.902 -2.840 RESID 62 (L): H 9.255 9.255 9.361 -0.106 RESID 63 (I): N 123.421 123.421 120.702 2.719 RESID 63 (I): HA 4.605 4.605 4.998 -0.393 RESID 63 (I): CA 59.838 59.838 58.033 1.805 RESID 63 (I): CB 38.721 38.721 40.306 -1.585 RESID 63 (I): H 8.938 8.938 9.155 -0.218 RESID 64 (G): N 115.528 115.528 111.874 3.654 RESID 64 (G): CA 45.584 45.584 43.606 1.978 RESID 64 (G): H 9.326 9.326 9.295 0.031 RESID 65 (K): N 119.432 119.432 122.991 -3.559 RESID 65 (K): HA 4.289 4.289 4.383 -0.094 RESID 65 (K): CA 56.602 56.602 55.465 1.137 RESID 65 (K): CB 34.433 34.433 31.992 2.441 RESID 65 (K): H 8.347 8.347 8.005 0.342 RESID 66 (V): N 122.174 122.174 125.795 -3.621 RESID 66 (V): HA 4.082 4.082 3.915 0.167 RESID 66 (V): CA 62.229 62.229 63.202 -0.973 RESID 66 (V): CB 33.298 33.298 32.219 1.079 RESID 66 (V): H 8.627 8.627 8.386 0.241 RESID 67 (D): N 125.488 125.488 127.420 -1.932 RESID 67 (D): HA 4.708 4.708 4.743 -0.035 RESID 67 (D): CA 53.107 53.107 54.473 -1.366 RESID 67 (D): CB 40.988 40.988 40.411 0.577 RESID 67 (D): H 8.450 8.450 8.777 -0.327 RESID 68 (E): N 124.482 124.482 121.704 2.778 RESID 68 (E): HA 4.103 4.103 3.989 0.114 RESID 68 (E): CA 57.718 57.718 58.881 -1.163 RESID 68 (E): CB 29.619 29.619 29.235 0.384 RESID 68 (E): H 8.748 8.748 8.021 0.727 RESID 69 (S): N 115.608 115.608 112.798 2.810 RESID 69 (S): HA 4.321 4.321 4.244 0.077 RESID 69 (S): CA 60.088 60.088 60.314 -0.226 RESID 69 (S): CB 63.235 63.235 63.197 0.038 RESID 69 (S): H 8.488 8.488 8.289 0.199 RESID 70 (K): N 121.729 121.729 119.652 2.077 RESID 70 (K): HA 4.400 4.400 4.217 0.183 RESID 70 (K): CA 55.358 55.358 57.088 -1.730 RESID 70 (K): CB 32.498 32.498 32.900 -0.402 RESID 70 (K): H 7.698 7.698 7.637 0.061 RESID 71 (K): N 121.014 121.014 120.144 0.870 RESID 71 (K): HA 4.389 4.389 4.125 0.264 RESID 71 (K): CA 56.609 56.609 57.291 -0.682 RESID 71 (K): CB 33.261 33.261 32.979 0.282 RESID 71 (K): H 7.754 7.754 7.727 0.027 RESID 72 (R): N 122.136 122.136 116.234 5.902 RESID 72 (R): HA 4.576 4.576 4.909 -0.333 RESID 72 (R): CA 55.033 55.033 54.919 0.114 RESID 72 (R): CB 32.195 32.195 32.717 -0.522 RESID 72 (R): H 8.400 8.400 8.411 -0.011 RESID 73 (K): N 121.365 121.365 120.557 0.808 RESID 73 (K): HA 4.881 4.881 4.777 0.104 RESID 73 (K): CA 55.369 55.369 55.542 -0.173 RESID 73 (K): CB 34.567 34.567 32.563 2.004 RESID 73 (K): H 8.399 8.399 8.571 -0.172 RESID 74 (D): N 122.006 122.006 121.910 0.096 RESID 74 (D): HA 4.640 4.640 4.759 -0.119 RESID 74 (D): CA 52.882 52.882 54.223 -1.341 RESID 74 (D): CB 40.407 40.407 40.376 0.031 RESID 74 (D): H 8.570 8.570 8.570 -0.000 RESID 75 (N): N 116.314 116.314 119.071 -2.757 RESID 75 (N): HA 4.541 4.541 4.700 -0.159 RESID 75 (N): CA 54.798 54.798 54.321 0.477 RESID 75 (N): CB 38.242 38.242 39.589 -1.347 RESID 75 (N): H 8.417 8.417 8.361 0.056 RESID 76 (E): N 119.074 119.074 118.312 0.762 RESID 76 (E): HA 4.372 4.372 4.570 -0.198 RESID 76 (E): CA 56.163 56.163 56.551 -0.388 RESID 76 (E): CB 30.203 30.203 30.193 0.010 RESID 76 (E): H 8.166 8.166 8.338 -0.172 RESID 77 (G): N 107.105 107.105 109.813 -2.708 RESID 77 (G): CA 45.278 45.278 45.693 -0.415 RESID 77 (G): H 8.115 8.115 8.352 -0.237 RESID 78 (N): N 119.847 119.847 117.761 2.086 RESID 78 (N): HA 4.741 4.741 4.704 0.037 RESID 78 (N): CA 52.832 52.832 52.597 0.235 RESID 78 (N): CB 39.118 39.118 40.548 -1.430 RESID 78 (N): H 8.545 8.545 8.044 0.501 RESID 79 (E): N 121.696 121.696 124.179 -2.483 RESID 79 (E): HA 4.459 4.459 4.416 0.043 RESID 79 (E): CA 56.747 56.747 56.761 -0.014 RESID 79 (E): CB 30.605 30.605 29.953 0.652 RESID 79 (E): H 8.681 8.681 8.550 0.131 RESID 80 (V): N 123.885 123.885 126.452 -2.567 RESID 80 (V): HA 4.238 4.238 4.432 -0.194 RESID 80 (V): CA 61.531 61.531 61.047 0.484 RESID 80 (V): CB 33.500 33.500 35.463 -1.963 RESID 80 (V): H 8.551 8.551 7.917 0.634 RESID 81 (V): N 126.595 126.595 125.961 0.634 RESID 81 (V): HA 4.419 4.419 4.503 -0.084 RESID 81 (V): CA 59.529 59.529 59.030 0.499 RESID 81 (V): CB 32.822 32.822 33.941 -1.119 RESID 81 (V): H 8.397 8.397 8.409 -0.012 RESID 82 (P): HA 4.421 4.421 4.503 -0.082 RESID 82 (P): CA 62.661 62.661 62.395 0.266 RESID 82 (P): CB 32.336 32.336 30.315 2.021 RESID 83 (K): N 121.854 121.854 118.503 3.351 RESID 83 (K): HA 4.562 4.562 4.035 0.527 RESID 83 (K): CA 53.596 53.596 56.573 -2.977 RESID 83 (K): CB 32.408 32.408 31.646 0.762 RESID 83 (K): H 8.309 8.309 8.064 0.245 RESID 84 (P): HA 4.303 4.303 4.560 -0.257 RESID 84 (P): CA 62.543 62.543 62.578 -0.035 RESID 84 (P): CB 32.729 32.729 32.431 0.298 RESID 85 (Q): N 121.286 121.286 118.712 2.574 RESID 85 (Q): HA 4.143 4.143 4.559 -0.416 RESID 85 (Q): CA 56.055 56.055 55.406 0.649 RESID 85 (Q): CB 29.738 29.738 31.474 -1.736 RESID 85 (Q): H 8.461 8.461 8.463 -0.002 RESID 86 (R): N 120.981 120.981 122.805 -1.824 RESID 86 (R): HA 5.167 5.167 5.269 -0.102 RESID 86 (R): CA 54.514 54.514 55.490 -0.976 RESID 86 (R): CB 33.327 33.327 33.395 -0.068 RESID 86 (R): H 8.247 8.247 8.516 -0.269 RESID 87 (H): N 120.562 120.562 124.720 -4.158 RESID 87 (H): HA 4.724 4.724 5.053 -0.329 RESID 87 (H): CA 54.106 54.106 54.845 -0.739 RESID 87 (H): CB 33.449 33.449 33.732 -0.283 RESID 87 (H): H 8.613 8.613 9.250 -0.637 RESID 88 (M): N 126.389 126.389 116.848 9.541 RESID 88 (M): HA 5.284 5.284 5.500 -0.216 RESID 88 (M): CA 54.720 54.720 54.179 0.541 RESID 88 (M): CB 36.014 36.014 36.170 -0.157 RESID 88 (M): H 8.732 8.732 8.340 0.392 RESID 89 (F): N 122.260 122.260 118.170 4.090 RESID 89 (F): HA 5.192 5.192 5.123 0.069 RESID 89 (F): CA 56.246 56.246 56.418 -0.172 RESID 89 (F): CB 44.171 44.171 43.003 1.168 RESID 89 (F): H 9.005 9.005 9.460 -0.455 RESID 90 (S): N 115.889 115.889 115.103 0.786 RESID 90 (S): HA 5.637 5.637 4.959 0.678 RESID 90 (S): CA 56.750 56.750 58.323 -1.573 RESID 90 (S): CB 64.977 64.977 64.387 0.590 RESID 90 (S): H 8.652 8.652 8.894 -0.242 RESID 91 (F): N 120.746 120.746 120.844 -0.098 RESID 91 (F): HA 4.879 4.879 4.917 -0.038 RESID 91 (F): CA 57.418 57.418 57.501 -0.083 RESID 91 (F): CB 43.524 43.524 43.857 -0.333 RESID 91 (F): H 8.970 8.970 7.953 1.017 RESID 92 (N): N 115.909 115.909 116.420 -0.511 RESID 92 (N): HA 5.091 5.091 4.878 0.213 RESID 92 (N): CA 52.517 52.517 52.814 -0.297 RESID 92 (N): CB 39.934 39.934 39.523 0.411 RESID 92 (N): H 9.113 9.113 8.859 0.254 RESID 93 (N): N 118.503 118.503 118.610 -0.107 RESID 93 (N): HA 4.900 4.900 4.890 0.010 RESID 93 (N): CA 53.078 53.078 53.189 -0.111 RESID 93 (N): CB 41.874 41.874 41.064 0.810 RESID 93 (N): H 7.266 7.266 8.305 -1.039 RESID 94 (R): N 130.177 130.177 124.954 5.223 RESID 94 (R): HA 3.857 3.857 4.069 -0.212 RESID 94 (R): CA 59.154 59.154 59.717 -0.563 RESID 94 (R): CB 30.101 30.101 30.204 -0.103 RESID 94 (R): H 9.309 9.309 8.897 0.412 RESID 95 (T): N 115.564 115.564 114.306 1.258 RESID 95 (T): HA 4.008 4.008 4.453 -0.445 RESID 95 (T): CA 66.418 66.418 65.500 0.918 RESID 95 (T): CB 67.841 67.841 69.038 -1.197 RESID 95 (T): H 7.970 7.970 8.077 -0.107 RESID 96 (V): N 121.776 121.776 120.449 1.327 RESID 96 (V): HA 3.777 3.777 3.961 -0.184 RESID 96 (V): CA 66.018 66.018 64.459 1.559 RESID 96 (V): CB 32.273 32.273 31.132 1.141 RESID 96 (V): H 7.585 7.585 7.871 -0.286 RESID 97 (M): N 117.500 117.500 118.011 -0.511 RESID 97 (M): HA 2.353 2.353 3.680 -1.327 RESID 97 (M): CA 59.703 59.703 58.662 1.041 RESID 97 (M): CB 32.302 32.302 31.320 0.982 RESID 97 (M): H 7.324 7.324 8.632 -1.308 RESID 98 (D): N 118.161 118.161 118.076 0.085 RESID 98 (D): HA 4.281 4.281 4.322 -0.041 RESID 98 (D): CA 57.434 57.434 56.653 0.781 RESID 98 (D): CB 39.964 39.964 39.700 0.264 RESID 98 (D): H 8.705 8.705 8.019 0.686 RESID 99 (N): N 120.218 120.218 118.117 2.101 RESID 99 (N): HA 4.451 4.451 4.455 -0.004 RESID 99 (N): CA 55.838 55.838 55.349 0.489 RESID 99 (N): CB 38.401 38.401 38.395 0.006 RESID 99 (N): H 8.094 8.094 7.321 0.773 RESID 100 (I): N 121.139 121.139 120.097 1.042 RESID 100 (I): HA 3.635 3.635 3.756 -0.121 RESID 100 (I): CA 62.888 62.888 63.629 -0.741 RESID 100 (I): CB 35.731 35.731 36.961 -1.230 RESID 100 (I): H 8.035 8.035 7.743 0.292 RESID 101 (K): N 120.778 120.778 120.792 -0.014 RESID 101 (K): HA 3.642 3.642 3.923 -0.281 RESID 101 (K): CA 60.381 60.381 59.741 0.640 RESID 101 (K): CB 32.801 32.801 32.475 0.326 RESID 101 (K): H 8.911 8.911 7.293 1.618 RESID 102 (M): N 116.806 116.806 115.124 1.682 RESID 102 (M): HA 4.183 4.183 4.360 -0.177 RESID 102 (M): CA 58.598 58.598 59.118 -0.520 RESID 102 (M): CB 32.203 32.203 32.180 0.023 RESID 102 (M): H 8.043 8.043 8.075 -0.032 RESID 103 (T): N 117.934 117.934 115.365 2.569 RESID 103 (T): HA 3.851 3.851 4.205 -0.354 RESID 103 (T): CA 66.460 66.460 65.500 0.960 RESID 103 (T): CB 68.233 68.233 68.808 -0.575 RESID 103 (T): H 7.683 7.683 7.256 0.426 RESID 104 (L): N 119.371 119.371 120.966 -1.595 RESID 104 (L): HA 3.872 3.872 4.193 -0.321 RESID 104 (L): CA 58.007 58.007 57.321 0.686 RESID 104 (L): CB 42.997 42.997 41.861 1.137 RESID 104 (L): H 8.542 8.542 7.364 1.178 RESID 105 (Q): N 118.153 118.153 118.228 -0.075 RESID 105 (Q): HA 3.907 3.907 4.032 -0.125 RESID 105 (Q): CA 59.305 59.305 58.394 0.911 RESID 105 (Q): CB 28.375 28.375 28.484 -0.109 RESID 105 (Q): H 8.726 8.726 8.498 0.228 RESID 106 (Q): N 118.162 118.162 118.889 -0.727 RESID 106 (Q): HA 4.052 4.052 4.118 -0.066 RESID 106 (Q): CA 58.747 58.747 58.154 0.593 RESID 106 (Q): CB 28.417 28.417 28.592 -0.175 RESID 106 (Q): H 7.588 7.588 7.647 -0.059 RESID 107 (I): N 120.255 120.255 120.833 -0.578 RESID 107 (I): HA 3.461 3.461 3.433 0.028 RESID 107 (I): CA 65.536 65.536 64.603 0.933 RESID 107 (I): CB 39.172 39.172 37.915 1.257 RESID 107 (I): H 7.816 7.816 7.302 0.514 RESID 108 (I): N 117.519 117.519 118.930 -1.411 RESID 108 (I): HA 3.789 3.789 3.661 0.128 RESID 108 (I): CA 65.619 65.619 65.456 0.163 RESID 108 (I): CB 38.319 38.319 37.733 0.586 RESID 108 (I): H 8.727 8.727 7.555 1.172 RESID 109 (S): N 114.275 114.275 115.306 -1.031 RESID 109 (S): HA 4.204 4.204 4.128 0.076 RESID 109 (S): CA 61.715 61.715 61.636 0.079 RESID 109 (S): CB 62.696 62.696 62.684 0.012 RESID 109 (S): H 7.836 7.836 8.076 -0.240 RESID 110 (R): N 121.119 121.119 121.654 -0.535 RESID 110 (R): HA 4.114 4.114 4.008 0.106 RESID 110 (R): CA 58.274 58.274 59.162 -0.888 RESID 110 (R): CB 29.794 29.794 30.173 -0.379 RESID 110 (R): H 7.552 7.552 7.433 0.119 RESID 111 (Y): N 117.159 117.159 116.814 0.345 RESID 111 (Y): HA 4.771 4.771 4.529 0.242 RESID 111 (Y): CA 57.679 57.679 58.186 -0.507 RESID 111 (Y): CB 37.584 37.584 37.722 -0.138 RESID 111 (Y): H 7.455 7.455 7.456 -0.001 RESID 112 (K): N 121.022 121.022 119.764 1.258 RESID 112 (K): HA 4.350 4.350 4.177 0.173 RESID 112 (K): CA 57.422 57.422 58.730 -1.308 RESID 112 (K): CB 32.969 32.969 32.677 0.292 RESID 112 (K): H 7.767 7.767 7.909 -0.142 RESID 113 (D): N 120.691 120.691 117.328 3.363 RESID 113 (D): HA 4.622 4.622 4.716 -0.094 RESID 113 (D): CA 54.316 54.316 54.224 0.092 RESID 113 (D): CB 41.040 41.040 42.100 -1.060 RESID 113 (D): H 8.284 8.284 7.693 0.591 RESID 114 (A): N 123.637 123.637 121.079 2.558 RESID 114 (A): HA 4.341 4.341 3.973 0.368 RESID 114 (A): CA 52.958 52.958 52.566 0.392 RESID 114 (A): CB 18.898 18.898 16.977 1.921 RESID 114 (A): H 8.025 8.025 7.709 0.316 N HA C CA CB H RESID 4 (S): 0.571 0.186 ----- -0.539 -0.771 -0.059 RESID 5 (G): -0.437 ----- ----- 0.128 ----- -0.097 RESID 6 (A): 0.367 0.336 ----- 0.375 0.538 -0.081 RESID 7 (A): -6.880 0.533 ----- 2.173 2.827 0.644 RESID 8 (I): 1.919 -0.122 ----- -0.482 1.342 0.965 RESID 9 (F): 1.255 -0.399 ----- 0.279 -2.036 0.404 RESID 10 (E): 1.441 -0.403 ----- -0.246 -0.792 0.388 RESID 11 (K): -10.212 -0.520 ----- 1.252 -1.312 -0.522 RESID 12 (V): 5.329 0.062 ----- 0.638 -1.904 0.512 RESID 13 (S): 1.853 0.028 ----- 1.419 0.770 0.033 RESID 14 (G): 0.953 ----- ----- 2.429 ----- 0.015 RESID 15 (I): 3.935 0.265 ----- 0.281 2.429 -0.288 RESID 16 (I): -0.360 -0.143 ----- -0.088 1.435 0.802 RESID 17 (A): -2.332 -0.014 ----- 0.710 -0.208 -0.187 RESID 18 (I): -0.930 0.381 ----- -0.219 0.490 0.051 RESID 19 (N): 2.803 0.134 ----- -0.745 -0.429 0.354 RESID 20 (E): -0.488 0.236 ----- -0.779 1.154 0.338 RESID 21 (D): 2.491 -0.061 ----- 0.091 -0.603 0.428 RESID 22 (V): -7.312 0.028 ----- -1.641 0.643 -0.909 RESID 23 (S): -8.471 0.449 ----- -7.969 3.839 -0.736 RESID 24 (P): ----- 0.717 ----- -0.414 3.388 ----- RESID 25 (A): 2.286 0.346 ----- -0.445 1.819 0.869 RESID 26 (E): -3.492 -0.027 ----- -0.999 0.834 -0.358 RESID 27 (L): 2.198 -0.102 ----- 0.196 -0.168 -0.250 RESID 28 (T): 1.186 0.298 ----- -1.180 0.592 0.320 RESID 29 (W): 1.207 -0.319 ----- 0.207 -0.722 0.037 RESID 30 (R): -1.344 0.238 ----- -0.275 0.490 -0.918 RESID 31 (S): -0.311 0.042 ----- -1.522 0.234 -0.190 RESID 32 (T): -2.405 -0.213 ----- 0.629 -0.506 -0.592 RESID 33 (D): -3.910 -0.060 ----- 0.739 1.794 0.005 RESID 34 (G): -2.688 ----- ----- 0.405 ----- 0.362 RESID 35 (D): -1.878 -0.166 ----- 0.425 -1.087 -0.010 RESID 36 (K): -0.602 0.145 ----- -0.109 1.571 -0.072 RESID 37 (V): -2.648 0.415 ----- 0.256 1.513 -0.015 RESID 38 (H): -1.123 -0.083 ----- 0.943 -0.345 0.163 RESID 39 (T): 5.177 -0.112 ----- 0.283 0.061 0.399 RESID 40 (V): 2.254 -0.687 ----- 0.891 -1.623 0.169 RESID 41 (V): 2.352 -0.089 ----- 0.709 -0.976 0.419 RESID 42 (L): 3.388 -0.315 ----- 1.671 -1.068 0.835 RESID 43 (S): -7.000 -0.276 ----- -2.171 -1.666 -0.709 RESID 44 (T): -4.033 0.269 ----- -2.240 0.921 -0.553 RESID 45 (I): 1.220 0.344 ----- -4.112 -0.906 -0.465 RESID 46 (D): 3.005 -0.104 ----- -0.250 0.264 0.156 RESID 47 (K): -4.813 -0.040 ----- -0.197 1.021 -0.098 RESID 48 (L): 6.491 -0.002 ----- -0.775 -0.130 0.611 RESID 49 (Q): 3.081 0.364 ----- -1.996 -0.388 0.201 RESID 50 (A): -1.762 0.596 ----- -0.368 1.685 0.569 RESID 51 (T): -0.124 -0.353 ----- -0.331 -0.411 0.102 RESID 52 (P): ----- 0.106 ----- 0.076 0.411 ----- RESID 53 (A): ----- -0.197 ----- 0.953 -0.838 ----- RESID 54 (S): -6.705 -0.064 ----- -1.558 -0.040 -0.554 RESID 55 (S): 1.514 -0.112 ----- -0.770 -0.125 -0.150 RESID 56 (E): 0.039 0.130 ----- -0.634 -0.331 0.238 RESID 57 (K): -1.526 0.017 ----- -0.719 2.938 -0.164 RESID 58 (M): 0.297 -0.317 ----- -0.423 2.003 0.571 RESID 59 (M): 0.053 0.756 ----- -0.232 1.586 -0.994 RESID 60 (L): -1.173 0.820 ----- -1.402 2.164 0.413 RESID 61 (R): -1.787 -0.002 ----- -0.238 0.647 -2.815 RESID 62 (L): 0.816 0.120 ----- 0.302 -2.840 -0.106 RESID 63 (I): 2.719 -0.393 ----- 1.805 -1.585 -0.218 RESID 64 (G): 3.654 ----- ----- 1.978 ----- 0.031 RESID 65 (K): -3.559 -0.094 ----- 1.137 2.441 0.342 RESID 66 (V): -3.621 0.167 ----- -0.973 1.079 0.241 RESID 67 (D): -1.932 -0.035 ----- -1.366 0.577 -0.327 RESID 68 (E): 2.778 0.114 ----- -1.163 0.384 0.727 RESID 69 (S): 2.810 0.077 ----- -0.226 0.038 0.199 RESID 70 (K): 2.077 0.183 ----- -1.730 -0.402 0.061 RESID 71 (K): 0.870 0.264 ----- -0.682 0.282 0.027 RESID 72 (R): 5.902 -0.333 ----- 0.114 -0.522 -0.011 RESID 73 (K): 0.808 0.104 ----- -0.173 2.004 -0.172 RESID 74 (D): 0.096 -0.119 ----- -1.341 0.031 -0.000 RESID 75 (N): -2.757 -0.159 ----- 0.477 -1.347 0.056 RESID 76 (E): 0.762 -0.198 ----- -0.388 0.010 -0.172 RESID 77 (G): -2.708 ----- ----- -0.415 ----- -0.237 RESID 78 (N): 2.086 0.037 ----- 0.235 -1.430 0.501 RESID 79 (E): -2.483 0.043 ----- -0.014 0.652 0.131 RESID 80 (V): -2.567 -0.194 ----- 0.484 -1.963 0.634 RESID 81 (V): 0.634 -0.084 ----- 0.499 -1.119 -0.012 RESID 82 (P): ----- -0.082 ----- 0.266 2.021 ----- RESID 83 (K): 3.351 0.527 ----- -2.977 0.762 0.245 RESID 84 (P): ----- -0.257 ----- -0.035 0.298 ----- RESID 85 (Q): 2.574 -0.416 ----- 0.649 -1.736 -0.002 RESID 86 (R): -1.824 -0.102 ----- -0.976 -0.068 -0.269 RESID 87 (H): -4.158 -0.329 ----- -0.739 -0.283 -0.637 RESID 88 (M): 9.541 -0.216 ----- 0.541 -0.157 0.392 RESID 89 (F): 4.090 0.069 ----- -0.172 1.168 -0.455 RESID 90 (S): 0.786 0.678 ----- -1.573 0.590 -0.242 RESID 91 (F): -0.098 -0.038 ----- -0.083 -0.333 1.017 RESID 92 (N): -0.511 0.213 ----- -0.297 0.411 0.254 RESID 93 (N): -0.107 0.010 ----- -0.111 0.810 -1.039 RESID 94 (R): 5.223 -0.212 ----- -0.563 -0.103 0.412 RESID 95 (T): 1.258 -0.445 ----- 0.918 -1.197 -0.107 RESID 96 (V): 1.327 -0.184 ----- 1.559 1.141 -0.286 RESID 97 (M): -0.511 -1.327 ----- 1.041 0.982 -1.308 RESID 98 (D): 0.085 -0.041 ----- 0.781 0.264 0.686 RESID 99 (N): 2.101 -0.004 ----- 0.489 0.006 0.773 RESID 100 (I): 1.042 -0.121 ----- -0.741 -1.230 0.292 RESID 101 (K): -0.014 -0.281 ----- 0.640 0.326 1.618 RESID 102 (M): 1.682 -0.177 ----- -0.520 0.023 -0.032 RESID 103 (T): 2.569 -0.354 ----- 0.960 -0.575 0.426 RESID 104 (L): -1.595 -0.321 ----- 0.686 1.137 1.178 RESID 105 (Q): -0.075 -0.125 ----- 0.911 -0.109 0.228 RESID 106 (Q): -0.727 -0.066 ----- 0.593 -0.175 -0.059 RESID 107 (I): -0.578 0.028 ----- 0.933 1.257 0.514 RESID 108 (I): -1.411 0.128 ----- 0.163 0.586 1.172 RESID 109 (S): -1.031 0.076 ----- 0.079 0.012 -0.240 RESID 110 (R): -0.535 0.106 ----- -0.888 -0.379 0.119 RESID 111 (Y): 0.345 0.242 ----- -0.507 -0.138 -0.001 RESID 112 (K): 1.258 0.173 ----- -1.308 0.292 -0.142 RESID 113 (D): 3.363 -0.094 ----- 0.092 -1.060 0.591 RESID 114 (A): 2.558 0.368 ----- 0.392 1.921 0.316 DATA CS_STAT_INFO N RMS: 3.128 ppm Count: 106 Average Difference: -0.078 +/- 3.142 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 117 Average Difference: 0.013 +/- 0.319 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: 1.272 ppm Count: 112 Average Difference: 0.181 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 1.255 ppm Count: 107 Average Difference: -0.251 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 106 Average Difference: -0.063 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.822 -0.151 RESID 3 (H): CA 56.018 56.018 55.056 0.962 RESID 3 (H): CB 31.012 31.012 30.266 0.746 RESID 4 (S): N 113.582 113.582 112.511 1.071 RESID 4 (S): HA 5.476 5.476 5.052 0.424 RESID 4 (S): CA 56.911 56.911 57.468 -0.557 RESID 4 (S): CB 66.007 66.007 66.422 -0.415 RESID 4 (S): H 7.846 7.846 7.667 0.179 RESID 5 (G): N 106.287 106.287 105.589 0.698 RESID 5 (G): CA 45.598 45.598 45.478 0.120 RESID 5 (G): H 8.370 8.370 8.363 0.007 RESID 6 (A): N 125.234 125.234 123.716 1.518 RESID 6 (A): HA 4.944 4.944 4.610 0.334 RESID 6 (A): CA 52.724 52.724 52.596 0.128 RESID 6 (A): CB 19.191 19.191 18.528 0.663 RESID 6 (A): H 8.641 8.641 8.642 -0.001 RESID 7 (A): N 120.006 120.006 126.448 -6.442 RESID 7 (A): HA 4.646 4.646 3.907 0.739 RESID 7 (A): CA 51.586 51.586 49.831 1.754 RESID 7 (A): CB 23.812 23.812 21.552 2.260 RESID 7 (A): H 8.383 8.383 7.957 0.426 RESID 8 (I): N 125.510 125.510 122.314 3.196 RESID 8 (I): HA 4.983 4.983 5.316 -0.333 RESID 8 (I): CA 60.045 60.045 60.208 -0.163 RESID 8 (I): CB 39.721 39.721 40.346 -0.625 RESID 8 (I): H 9.350 9.350 8.144 1.206 RESID 9 (F): N 129.603 129.603 126.941 2.662 RESID 9 (F): HA 4.285 4.285 4.123 0.162 RESID 9 (F): CA 56.230 56.230 55.491 0.739 RESID 9 (F): CB 39.649 39.649 40.822 -1.173 RESID 9 (F): H 8.451 8.451 7.993 0.458 RESID 10 (E): N 126.293 126.293 126.575 -0.282 RESID 10 (E): HA 3.170 3.170 3.800 -0.630 RESID 10 (E): CA 56.764 56.764 56.979 -0.215 RESID 10 (E): CB 26.641 26.641 28.386 -1.745 RESID 10 (E): H 8.689 8.689 8.306 0.383 RESID 11 (K): N 104.794 104.794 114.968 -10.174 RESID 11 (K): HA 3.397 3.397 4.011 -0.614 RESID 11 (K): CA 58.589 58.589 56.804 1.785 RESID 11 (K): CB 30.213 30.213 31.424 -1.211 RESID 11 (K): H 7.878 7.878 8.315 -0.437 RESID 12 (V): N 123.788 123.788 119.839 3.949 RESID 12 (V): HA 4.410 4.410 4.327 0.083 RESID 12 (V): CA 61.803 61.803 61.298 0.505 RESID 12 (V): CB 34.310 34.310 33.693 0.617 RESID 12 (V): H 7.923 7.923 7.668 0.255 RESID 13 (S): N 121.865 121.865 121.757 0.108 RESID 13 (S): HA 4.618 4.618 4.533 0.085 RESID 13 (S): CA 59.724 59.724 58.470 1.254 RESID 13 (S): CB 63.709 63.709 62.984 0.725 RESID 13 (S): H 8.880 8.880 8.941 -0.061 RESID 14 (G): N 113.235 113.235 112.012 1.223 RESID 14 (G): CA 46.397 46.397 44.490 1.907 RESID 14 (G): H 8.283 8.283 8.176 0.107 RESID 15 (I): N 123.254 123.254 118.744 4.510 RESID 15 (I): HA 4.807 4.807 4.786 0.021 RESID 15 (I): CA 59.373 59.373 58.526 0.847 RESID 15 (I): CB 41.731 41.731 39.955 1.776 RESID 15 (I): H 8.305 8.305 8.765 -0.460 RESID 16 (I): N 128.582 128.582 126.139 2.443 RESID 16 (I): HA 4.966 4.966 5.132 -0.166 RESID 16 (I): CA 59.827 59.827 59.119 0.708 RESID 16 (I): CB 41.896 41.896 41.849 0.047 RESID 16 (I): H 9.425 9.425 9.029 0.396 RESID 17 (A): N 128.450 128.450 129.738 -1.288 RESID 17 (A): HA 5.092 5.092 5.278 -0.186 RESID 17 (A): CA 51.225 51.225 50.542 0.683 RESID 17 (A): CB 22.309 22.309 22.033 0.276 RESID 17 (A): H 8.969 8.969 9.282 -0.313 RESID 18 (I): N 122.347 122.347 124.597 -2.250 RESID 18 (I): HA 4.573 4.573 4.474 0.099 RESID 18 (I): CA 60.692 60.692 60.719 -0.027 RESID 18 (I): CB 39.160 39.160 38.956 0.204 RESID 18 (I): H 8.663 8.663 8.242 0.421 RESID 19 (N): N 128.337 128.337 127.188 1.149 RESID 19 (N): HA 5.065 5.065 4.893 0.172 RESID 19 (N): CA 51.685 51.685 53.021 -1.336 RESID 19 (N): CB 39.666 39.666 39.466 0.200 RESID 19 (N): H 9.375 9.375 9.231 0.144 RESID 20 (E): N 121.680 121.680 122.779 -1.099 RESID 20 (E): HA 4.692 4.692 4.430 0.262 RESID 20 (E): CA 55.920 55.920 56.539 -0.619 RESID 20 (E): CB 30.883 30.883 30.229 0.654 RESID 20 (E): H 9.037 9.037 8.595 0.442 RESID 21 (D): N 121.002 121.002 117.586 3.416 RESID 21 (D): HA 4.608 4.608 4.569 0.039 RESID 21 (D): CA 55.496 55.496 54.200 1.296 RESID 21 (D): CB 40.690 40.690 41.073 -0.383 RESID 21 (D): H 8.715 8.715 8.176 0.539 RESID 22 (V): N 113.093 113.093 121.057 -7.964 RESID 22 (V): HA 4.311 4.311 4.259 0.052 RESID 22 (V): CA 59.108 59.108 60.692 -1.584 RESID 22 (V): CB 34.034 34.034 34.125 -0.091 RESID 22 (V): H 6.833 6.833 7.653 -0.820 RESID 23 (S): N 114.961 114.961 121.418 -6.457 RESID 23 (S): HA 4.730 4.730 4.329 0.401 RESID 23 (S): CA 53.648 53.648 62.188 -8.540 RESID 23 (S): CB 64.924 64.924 62.084 2.841 RESID 23 (S): H 8.044 8.044 8.699 -0.655 RESID 24 (P): HA 4.756 4.756 4.302 0.454 RESID 24 (P): CA 62.854 62.854 62.157 0.697 RESID 24 (P): CB 34.798 34.798 30.485 4.313 RESID 25 (A): N 120.374 120.374 127.640 -7.266 RESID 25 (A): HA 4.504 4.504 4.366 0.138 RESID 25 (A): CA 52.535 52.535 52.972 -0.437 RESID 25 (A): CB 20.714 20.714 19.666 1.048 RESID 25 (A): H 7.955 7.955 8.150 -0.195 RESID 26 (E): N 115.442 115.442 122.367 -6.925 RESID 26 (E): HA 5.034 5.034 5.063 -0.029 RESID 26 (E): CA 54.061 54.061 54.580 -0.519 RESID 26 (E): CB 34.528 34.528 34.052 0.476 RESID 26 (E): H 7.847 7.847 8.187 -0.340 RESID 27 (L): N 124.501 124.501 125.172 -0.671 RESID 27 (L): HA 5.021 5.021 4.964 0.057 RESID 27 (L): CA 53.585 53.585 53.621 -0.036 RESID 27 (L): CB 45.727 45.727 44.685 1.042 RESID 27 (L): H 8.878 8.878 9.127 -0.249 RESID 28 (T): N 121.690 121.690 123.762 -2.072 RESID 28 (T): HA 5.200 5.200 4.808 0.392 RESID 28 (T): CA 61.259 61.259 62.510 -1.251 RESID 28 (T): CB 71.693 71.693 70.515 1.178 RESID 28 (T): H 9.264 9.264 9.202 0.062 RESID 29 (W): N 129.692 129.692 127.849 1.843 RESID 29 (W): HA 5.417 5.417 5.232 0.185 RESID 29 (W): CA 55.805 55.805 56.333 -0.528 RESID 29 (W): CB 32.181 32.181 32.139 0.042 RESID 29 (W): H 9.429 9.429 8.508 0.921 RESID 30 (R): N 126.426 126.426 127.854 -1.428 RESID 30 (R): HA 4.813 4.813 4.469 0.344 RESID 30 (R): CA 53.349 53.349 54.097 -0.749 RESID 30 (R): CB 33.832 33.832 33.792 0.040 RESID 30 (R): H 7.602 7.602 8.866 -1.264 RESID 31 (S): N 118.496 118.496 121.042 -2.546 RESID 31 (S): HA 4.108 4.108 3.927 0.181 RESID 31 (S): CA 57.777 57.777 59.087 -1.310 RESID 31 (S): CB 64.221 64.221 63.439 0.782 RESID 31 (S): H 8.089 8.089 7.915 0.174 RESID 32 (T): N 119.210 119.210 116.126 3.084 RESID 32 (T): HA 3.855 3.855 3.998 -0.143 RESID 32 (T): CA 66.281 66.281 65.262 1.019 RESID 32 (T): CB 68.554 68.554 68.901 -0.347 RESID 32 (T): H 8.542 8.542 8.704 -0.162 RESID 33 (D): N 117.365 117.365 119.336 -1.971 RESID 33 (D): HA 4.614 4.614 4.556 0.058 RESID 33 (D): CA 54.460 54.460 54.604 -0.144 RESID 33 (D): CB 41.103 41.103 40.575 0.528 RESID 33 (D): H 8.220 8.220 8.331 -0.111 RESID 34 (G): N 107.685 107.685 108.176 -0.491 RESID 34 (G): CA 45.622 45.622 44.898 0.724 RESID 34 (G): H 8.254 8.254 7.876 0.378 RESID 35 (D): N 118.050 118.050 120.601 -2.551 RESID 35 (D): HA 4.509 4.509 4.639 -0.130 RESID 35 (D): CA 54.826 54.826 55.207 -0.381 RESID 35 (D): CB 41.168 41.168 41.788 -0.621 RESID 35 (D): H 8.257 8.257 8.289 -0.032 RESID 36 (K): N 120.447 120.447 119.465 0.982 RESID 36 (K): HA 4.813 4.813 4.615 0.198 RESID 36 (K): CA 55.533 55.533 55.422 0.111 RESID 36 (K): CB 35.789 35.789 35.001 0.789 RESID 36 (K): H 7.757 7.757 7.553 0.204 RESID 37 (V): N 121.785 121.785 123.814 -2.029 RESID 37 (V): HA 5.272 5.272 4.984 0.288 RESID 37 (V): CA 60.276 60.276 60.775 -0.499 RESID 37 (V): CB 35.955 35.955 34.189 1.766 RESID 37 (V): H 8.535 8.535 8.447 0.088 RESID 38 (H): N 126.415 126.415 127.184 -0.769 RESID 38 (H): HA 5.047 5.047 5.102 -0.055 RESID 38 (H): CA 56.077 56.077 54.944 1.133 RESID 38 (H): CB 34.269 34.269 33.810 0.459 RESID 38 (H): H 9.656 9.656 8.637 1.019 RESID 39 (T): N 124.285 124.285 118.973 5.312 RESID 39 (T): HA 5.138 5.138 4.999 0.139 RESID 39 (T): CA 61.509 61.509 60.908 0.600 RESID 39 (T): CB 71.004 71.004 70.587 0.417 RESID 39 (T): H 8.349 8.349 7.865 0.484 RESID 40 (V): N 126.093 126.093 123.855 2.238 RESID 40 (V): HA 3.906 3.906 4.544 -0.638 RESID 40 (V): CA 60.445 60.445 60.410 0.035 RESID 40 (V): CB 34.403 34.403 36.336 -1.933 RESID 40 (V): H 9.368 9.368 8.590 0.778 RESID 41 (V): N 130.582 130.582 128.340 2.242 RESID 41 (V): HA 3.973 3.973 4.119 -0.146 RESID 41 (V): CA 63.777 63.777 63.169 0.608 RESID 41 (V): CB 30.955 30.955 31.510 -0.555 RESID 41 (V): H 9.031 9.031 8.587 0.444 RESID 42 (L): N 130.805 130.805 130.089 0.716 RESID 42 (L): HA 3.933 3.933 4.146 -0.213 RESID 42 (L): CA 58.672 58.672 57.351 1.321 RESID 42 (L): CB 40.971 40.971 41.453 -0.481 RESID 42 (L): H 9.178 9.178 9.073 0.105 RESID 43 (S): N 109.190 109.190 114.395 -5.205 RESID 43 (S): HA 3.913 3.913 4.217 -0.304 RESID 43 (S): CA 59.401 59.401 61.556 -2.155 RESID 43 (S): CB 61.407 61.407 62.903 -1.496 RESID 43 (S): H 6.954 6.954 7.978 -1.024 RESID 44 (T): N 110.305 110.305 114.892 -4.587 RESID 44 (T): HA 4.508 4.508 4.145 0.363 RESID 44 (T): CA 62.173 62.173 63.877 -1.704 RESID 44 (T): CB 69.990 69.990 68.777 1.213 RESID 44 (T): H 7.640 7.640 7.489 0.151 RESID 45 (I): N 120.886 120.886 120.922 -0.036 RESID 45 (I): HA 4.307 4.307 3.795 0.512 RESID 45 (I): CA 57.892 57.892 62.264 -4.372 RESID 45 (I): CB 36.526 36.526 37.419 -0.892 RESID 45 (I): H 7.100 7.100 7.579 -0.479 RESID 46 (D): N 126.383 126.383 124.117 2.266 RESID 46 (D): HA 4.690 4.690 4.808 -0.118 RESID 46 (D): CA 54.787 54.787 54.575 0.212 RESID 46 (D): CB 44.737 44.737 44.174 0.563 RESID 46 (D): H 9.315 9.315 8.483 0.832 RESID 47 (K): N 112.478 112.478 119.019 -6.541 RESID 47 (K): HA 4.720 4.720 4.582 0.138 RESID 47 (K): CA 54.531 54.531 55.066 -0.535 RESID 47 (K): CB 36.758 36.758 35.727 1.031 RESID 47 (K): H 7.534 7.534 8.274 -0.740 RESID 48 (L): N 123.049 123.049 122.038 1.011 RESID 48 (L): HA 5.150 5.150 4.776 0.374 RESID 48 (L): CA 53.196 53.196 54.312 -1.116 RESID 48 (L): CB 44.860 44.860 45.019 -0.159 RESID 48 (L): H 8.743 8.743 8.686 0.057 RESID 49 (Q): N 123.258 123.258 121.637 1.621 RESID 49 (Q): HA 5.004 5.004 4.602 0.402 RESID 49 (Q): CA 53.594 53.594 55.255 -1.661 RESID 49 (Q): CB 33.068 33.068 33.682 -0.614 RESID 49 (Q): H 9.240 9.240 8.844 0.396 RESID 50 (A): N 123.940 123.940 125.061 -1.121 RESID 50 (A): HA 5.712 5.712 4.699 1.013 RESID 50 (A): CA 50.008 50.008 51.215 -1.207 RESID 50 (A): CB 23.657 23.657 21.928 1.729 RESID 50 (A): H 8.961 8.961 8.423 0.538 RESID 51 (T): N 113.385 113.385 113.826 -0.441 RESID 51 (T): HA 4.400 4.400 4.611 -0.211 RESID 51 (T): CA 59.398 59.398 60.693 -1.295 RESID 51 (T): CB 68.031 68.031 68.815 -0.784 RESID 51 (T): H 8.278 8.278 8.300 -0.022 RESID 52 (P): HA 4.613 4.613 4.525 0.088 RESID 52 (P): CA 62.500 62.500 62.468 0.032 RESID 52 (P): CB 32.600 32.600 32.026 0.574 RESID 53 (A): HA 4.044 4.044 4.165 -0.121 RESID 53 (A): CA 54.894 54.894 53.945 0.949 RESID 53 (A): CB 18.087 18.087 18.930 -0.843 RESID 54 (S): N 106.351 106.351 112.872 -6.521 RESID 54 (S): HA 4.249 4.249 4.337 -0.088 RESID 54 (S): CA 58.090 58.090 58.851 -0.761 RESID 54 (S): CB 63.085 63.085 63.326 -0.241 RESID 54 (S): H 7.652 7.652 7.966 -0.314 RESID 55 (S): N 116.965 116.965 116.545 0.420 RESID 55 (S): HA 4.481 4.481 4.402 0.079 RESID 55 (S): CA 57.450 57.450 58.786 -1.336 RESID 55 (S): CB 64.152 64.152 63.807 0.345 RESID 55 (S): H 7.621 7.621 7.440 0.181 RESID 56 (E): N 125.504 125.504 126.528 -1.024 RESID 56 (E): HA 4.165 4.165 4.129 0.036 RESID 56 (E): CA 57.790 57.790 58.598 -0.808 RESID 56 (E): CB 29.380 29.380 29.823 -0.443 RESID 56 (E): H 8.900 8.900 8.650 0.250 RESID 57 (K): N 118.852 118.852 120.937 -2.085 RESID 57 (K): HA 4.271 4.271 4.301 -0.030 RESID 57 (K): CA 55.301 55.301 55.651 -0.351 RESID 57 (K): CB 33.406 33.406 32.373 1.033 RESID 57 (K): H 8.046 8.046 7.847 0.199 RESID 58 (M): N 124.569 124.569 127.616 -3.047 RESID 58 (M): HA 4.298 4.298 4.686 -0.388 RESID 58 (M): CA 55.097 55.097 55.423 -0.326 RESID 58 (M): CB 34.898 34.898 32.946 1.952 RESID 58 (M): H 8.828 8.828 8.677 0.151 RESID 59 (M): N 120.987 120.987 120.669 0.318 RESID 59 (M): HA 5.770 5.770 4.989 0.781 RESID 59 (M): CA 54.710 54.710 54.950 -0.240 RESID 59 (M): CB 39.417 39.417 38.151 1.266 RESID 59 (M): H 8.373 8.373 8.238 0.135 RESID 60 (L): N 118.365 118.365 120.824 -2.459 RESID 60 (L): HA 5.601 5.601 4.743 0.858 RESID 60 (L): CA 52.986 52.986 54.050 -1.064 RESID 60 (L): CB 47.341 47.341 45.949 1.392 RESID 60 (L): H 9.029 9.029 8.547 0.482 RESID 61 (R): N 121.269 121.269 122.119 -0.850 RESID 61 (R): HA 5.443 5.443 5.543 -0.100 RESID 61 (R): CA 54.634 54.634 54.747 -0.113 RESID 61 (R): CB 34.722 34.722 34.160 0.562 RESID 61 (R): H 6.284 6.284 8.975 -2.691 RESID 62 (L): N 126.662 126.662 124.548 2.114 RESID 62 (L): HA 5.045 5.045 4.844 0.201 RESID 62 (L): CA 54.249 54.249 54.079 0.170 RESID 62 (L): CB 43.062 43.062 46.417 -3.355 RESID 62 (L): H 9.255 9.255 9.294 -0.039 RESID 63 (I): N 123.421 123.421 121.558 1.863 RESID 63 (I): HA 4.605 4.605 5.088 -0.483 RESID 63 (I): CA 59.838 59.838 58.005 1.833 RESID 63 (I): CB 38.721 38.721 38.430 0.291 RESID 63 (I): H 8.938 8.938 8.657 0.281 RESID 64 (G): N 115.528 115.528 114.097 1.431 RESID 64 (G): CA 45.584 45.584 43.995 1.589 RESID 64 (G): H 9.326 9.326 8.004 1.322 RESID 65 (K): N 119.432 119.432 118.931 0.501 RESID 65 (K): HA 4.289 4.289 4.541 -0.252 RESID 65 (K): CA 56.602 56.602 57.033 -0.431 RESID 65 (K): CB 34.433 34.433 33.528 0.905 RESID 65 (K): H 8.347 8.347 7.734 0.613 RESID 66 (V): N 122.174 122.174 114.753 7.421 RESID 66 (V): HA 4.082 4.082 4.378 -0.296 RESID 66 (V): CA 62.229 62.229 60.734 1.495 RESID 66 (V): CB 33.298 33.298 33.226 0.072 RESID 66 (V): H 8.627 8.627 8.290 0.337 RESID 67 (D): N 125.488 125.488 124.080 1.408 RESID 67 (D): HA 4.708 4.708 4.758 -0.050 RESID 67 (D): CA 53.107 53.107 53.842 -0.735 RESID 67 (D): CB 40.988 40.988 41.345 -0.357 RESID 67 (D): H 8.450 8.450 8.587 -0.137 RESID 68 (E): N 124.482 124.482 121.950 2.532 RESID 68 (E): HA 4.103 4.103 4.547 -0.444 RESID 68 (E): CA 57.718 57.718 56.220 1.498 RESID 68 (E): CB 29.619 29.619 29.478 0.141 RESID 68 (E): H 8.748 8.748 8.599 0.149 RESID 69 (S): N 115.608 115.608 115.396 0.212 RESID 69 (S): HA 4.321 4.321 4.518 -0.197 RESID 69 (S): CA 60.088 60.088 59.803 0.285 RESID 69 (S): CB 63.235 63.235 63.982 -0.747 RESID 69 (S): H 8.488 8.488 8.075 0.413 RESID 70 (K): N 121.729 121.729 121.662 0.067 RESID 70 (K): HA 4.400 4.400 4.361 0.039 RESID 70 (K): CA 55.358 55.358 56.730 -1.372 RESID 70 (K): CB 32.498 32.498 33.253 -0.755 RESID 70 (K): H 7.698 7.698 7.804 -0.106 RESID 71 (K): N 121.014 121.014 117.342 3.672 RESID 71 (K): HA 4.389 4.389 4.057 0.332 RESID 71 (K): CA 56.609 56.609 57.257 -0.647 RESID 71 (K): CB 33.261 33.261 31.791 1.470 RESID 71 (K): H 7.754 7.754 8.133 -0.379 RESID 72 (R): N 122.136 122.136 121.522 0.614 RESID 72 (R): HA 4.576 4.576 3.848 0.728 RESID 72 (R): CA 55.033 55.033 57.144 -2.111 RESID 72 (R): CB 32.195 32.195 29.997 2.198 RESID 72 (R): H 8.400 8.400 8.829 -0.429 RESID 73 (K): N 121.365 121.365 119.274 2.091 RESID 73 (K): HA 4.881 4.881 4.055 0.826 RESID 73 (K): CA 55.369 55.369 57.061 -1.692 RESID 73 (K): CB 34.567 34.567 31.423 3.144 RESID 73 (K): H 8.399 8.399 8.627 -0.228 RESID 74 (D): N 122.006 122.006 123.359 -1.353 RESID 74 (D): HA 4.640 4.640 4.645 -0.005 RESID 74 (D): CA 52.882 52.882 55.315 -2.433 RESID 74 (D): CB 40.407 40.407 41.847 -1.440 RESID 74 (D): H 8.570 8.570 8.810 -0.240 RESID 75 (N): N 116.314 116.314 117.364 -1.050 RESID 75 (N): HA 4.541 4.541 4.791 -0.250 RESID 75 (N): CA 54.798 54.798 53.915 0.883 RESID 75 (N): CB 38.242 38.242 40.042 -1.800 RESID 75 (N): H 8.417 8.417 8.735 -0.318 RESID 76 (E): N 119.074 119.074 118.535 0.539 RESID 76 (E): HA 4.372 4.372 4.490 -0.118 RESID 76 (E): CA 56.163 56.163 56.120 0.043 RESID 76 (E): CB 30.203 30.203 30.704 -0.501 RESID 76 (E): H 8.166 8.166 8.120 0.046 RESID 77 (G): N 107.105 107.105 111.702 -4.597 RESID 77 (G): CA 45.278 45.278 44.219 1.059 RESID 77 (G): H 8.115 8.115 8.594 -0.479 RESID 78 (N): N 119.847 119.847 117.710 2.137 RESID 78 (N): HA 4.741 4.741 4.533 0.208 RESID 78 (N): CA 52.832 52.832 53.583 -0.751 RESID 78 (N): CB 39.118 39.118 39.101 0.017 RESID 78 (N): H 8.545 8.545 8.420 0.125 RESID 79 (E): N 121.696 121.696 121.968 -0.272 RESID 79 (E): HA 4.459 4.459 4.378 0.081 RESID 79 (E): CA 56.747 56.747 55.915 0.832 RESID 79 (E): CB 30.605 30.605 28.426 2.179 RESID 79 (E): H 8.681 8.681 8.609 0.072 RESID 80 (V): N 123.885 123.885 124.070 -0.185 RESID 80 (V): HA 4.238 4.238 4.086 0.152 RESID 80 (V): CA 61.531 61.531 62.300 -0.769 RESID 80 (V): CB 33.500 33.500 32.978 0.522 RESID 80 (V): H 8.551 8.551 7.919 0.632 RESID 81 (V): N 126.595 126.595 125.524 1.071 RESID 81 (V): HA 4.419 4.419 4.305 0.114 RESID 81 (V): CA 59.529 59.529 58.773 0.756 RESID 81 (V): CB 32.822 32.822 32.194 0.628 RESID 81 (V): H 8.397 8.397 8.296 0.101 RESID 82 (P): HA 4.421 4.421 4.289 0.132 RESID 82 (P): CA 62.661 62.661 63.763 -1.102 RESID 82 (P): CB 32.336 32.336 30.516 1.820 RESID 83 (K): N 121.854 121.854 124.068 -2.214 RESID 83 (K): HA 4.562 4.562 4.667 -0.105 RESID 83 (K): CA 53.596 53.596 53.116 0.480 RESID 83 (K): CB 32.408 32.408 33.332 -0.924 RESID 83 (K): H 8.309 8.309 7.727 0.582 RESID 84 (P): HA 4.303 4.303 4.440 -0.137 RESID 84 (P): CA 62.543 62.543 62.646 -0.103 RESID 84 (P): CB 32.729 32.729 32.295 0.434 RESID 85 (Q): N 121.286 121.286 119.173 2.113 RESID 85 (Q): HA 4.143 4.143 4.486 -0.343 RESID 85 (Q): CA 56.055 56.055 54.740 1.315 RESID 85 (Q): CB 29.738 29.738 31.806 -2.068 RESID 85 (Q): H 8.461 8.461 8.351 0.110 RESID 86 (R): N 120.981 120.981 123.118 -2.137 RESID 86 (R): HA 5.167 5.167 5.004 0.163 RESID 86 (R): CA 54.514 54.514 55.568 -1.054 RESID 86 (R): CB 33.327 33.327 31.909 1.418 RESID 86 (R): H 8.247 8.247 8.324 -0.077 RESID 87 (H): N 120.562 120.562 124.316 -3.754 RESID 87 (H): HA 4.724 4.724 5.168 -0.444 RESID 87 (H): CA 54.106 54.106 54.847 -0.741 RESID 87 (H): CB 33.449 33.449 32.918 0.531 RESID 87 (H): H 8.613 8.613 9.173 -0.560 RESID 88 (M): N 126.389 126.389 120.738 5.651 RESID 88 (M): HA 5.284 5.284 5.439 -0.155 RESID 88 (M): CA 54.720 54.720 54.831 -0.111 RESID 88 (M): CB 36.014 36.014 35.559 0.455 RESID 88 (M): H 8.732 8.732 8.798 -0.066 RESID 89 (F): N 122.260 122.260 120.476 1.784 RESID 89 (F): HA 5.192 5.192 5.134 0.058 RESID 89 (F): CA 56.246 56.246 56.646 -0.400 RESID 89 (F): CB 44.171 44.171 43.732 0.439 RESID 89 (F): H 9.005 9.005 9.199 -0.194 RESID 90 (S): N 115.889 115.889 116.461 -0.572 RESID 90 (S): HA 5.637 5.637 4.908 0.729 RESID 90 (S): CA 56.750 56.750 57.465 -0.715 RESID 90 (S): CB 64.977 64.977 64.530 0.447 RESID 90 (S): H 8.652 8.652 8.601 0.051 RESID 91 (F): N 120.746 120.746 123.890 -3.144 RESID 91 (F): HA 4.879 4.879 4.872 0.007 RESID 91 (F): CA 57.418 57.418 57.538 -0.120 RESID 91 (F): CB 43.524 43.524 42.560 0.964 RESID 91 (F): H 8.970 8.970 8.115 0.855 RESID 92 (N): N 115.909 115.909 117.250 -1.341 RESID 92 (N): HA 5.091 5.091 4.991 0.100 RESID 92 (N): CA 52.517 52.517 52.693 -0.176 RESID 92 (N): CB 39.934 39.934 39.845 0.089 RESID 92 (N): H 9.113 9.113 9.163 -0.050 RESID 93 (N): N 118.503 118.503 116.164 2.339 RESID 93 (N): HA 4.900 4.900 4.904 -0.004 RESID 93 (N): CA 53.078 53.078 52.836 0.242 RESID 93 (N): CB 41.874 41.874 41.139 0.735 RESID 93 (N): H 7.266 7.266 7.806 -0.540 RESID 94 (R): N 130.177 130.177 121.600 8.577 RESID 94 (R): HA 3.857 3.857 4.331 -0.474 RESID 94 (R): CA 59.154 59.154 58.557 0.597 RESID 94 (R): CB 30.101 30.101 29.975 0.126 RESID 94 (R): H 9.309 9.309 8.787 0.522 RESID 95 (T): N 115.564 115.564 113.947 1.617 RESID 95 (T): HA 4.008 4.008 4.114 -0.106 RESID 95 (T): CA 66.418 66.418 64.817 1.601 RESID 95 (T): CB 67.841 67.841 68.159 -0.318 RESID 95 (T): H 7.970 7.970 8.228 -0.258 RESID 96 (V): N 121.776 121.776 119.693 2.083 RESID 96 (V): HA 3.777 3.777 3.621 0.156 RESID 96 (V): CA 66.018 66.018 66.104 -0.086 RESID 96 (V): CB 32.273 32.273 31.881 0.392 RESID 96 (V): H 7.585 7.585 7.816 -0.231 RESID 97 (M): N 117.500 117.500 115.944 1.556 RESID 97 (M): HA 2.353 2.353 3.427 -1.074 RESID 97 (M): CA 59.703 59.703 58.535 1.169 RESID 97 (M): CB 32.302 32.302 31.471 0.831 RESID 97 (M): H 7.324 7.324 7.422 -0.098 RESID 98 (D): N 118.161 118.161 120.154 -1.993 RESID 98 (D): HA 4.281 4.281 4.337 -0.056 RESID 98 (D): CA 57.434 57.434 57.295 0.139 RESID 98 (D): CB 39.964 39.964 40.283 -0.319 RESID 98 (D): H 8.705 8.705 7.965 0.740 RESID 99 (N): N 120.218 120.218 117.879 2.339 RESID 99 (N): HA 4.451 4.451 4.592 -0.141 RESID 99 (N): CA 55.838 55.838 55.387 0.451 RESID 99 (N): CB 38.401 38.401 38.408 -0.007 RESID 99 (N): H 8.094 8.094 7.658 0.436 RESID 100 (I): N 121.139 121.139 121.368 -0.229 RESID 100 (I): HA 3.635 3.635 3.726 -0.091 RESID 100 (I): CA 62.888 62.888 63.640 -0.752 RESID 100 (I): CB 35.731 35.731 37.023 -1.292 RESID 100 (I): H 8.035 8.035 7.405 0.630 RESID 101 (K): N 120.778 120.778 120.970 -0.192 RESID 101 (K): HA 3.642 3.642 3.911 -0.269 RESID 101 (K): CA 60.381 60.381 59.907 0.474 RESID 101 (K): CB 32.801 32.801 32.520 0.281 RESID 101 (K): H 8.911 8.911 7.925 0.986 RESID 102 (M): N 116.806 116.806 115.117 1.689 RESID 102 (M): HA 4.183 4.183 4.233 -0.050 RESID 102 (M): CA 58.598 58.598 58.557 0.041 RESID 102 (M): CB 32.203 32.203 31.777 0.426 RESID 102 (M): H 8.043 8.043 7.767 0.276 RESID 103 (T): N 117.934 117.934 115.898 2.036 RESID 103 (T): HA 3.851 3.851 4.195 -0.344 RESID 103 (T): CA 66.460 66.460 65.186 1.274 RESID 103 (T): CB 68.233 68.233 68.687 -0.454 RESID 103 (T): H 7.683 7.683 7.442 0.241 RESID 104 (L): N 119.371 119.371 122.111 -2.740 RESID 104 (L): HA 3.872 3.872 4.029 -0.157 RESID 104 (L): CA 58.007 58.007 57.755 0.252 RESID 104 (L): CB 42.997 42.997 41.713 1.284 RESID 104 (L): H 8.542 8.542 8.072 0.470 RESID 105 (Q): N 118.153 118.153 118.284 -0.131 RESID 105 (Q): HA 3.907 3.907 3.975 -0.068 RESID 105 (Q): CA 59.305 59.305 59.328 -0.023 RESID 105 (Q): CB 28.375 28.375 28.737 -0.362 RESID 105 (Q): H 8.726 8.726 8.479 0.247 RESID 106 (Q): N 118.162 118.162 118.791 -0.629 RESID 106 (Q): HA 4.052 4.052 4.013 0.039 RESID 106 (Q): CA 58.747 58.747 58.565 0.183 RESID 106 (Q): CB 28.417 28.417 27.731 0.686 RESID 106 (Q): H 7.588 7.588 7.692 -0.104 RESID 107 (I): N 120.255 120.255 120.625 -0.370 RESID 107 (I): HA 3.461 3.461 3.423 0.038 RESID 107 (I): CA 65.536 65.536 64.697 0.839 RESID 107 (I): CB 39.172 39.172 37.809 1.363 RESID 107 (I): H 7.816 7.816 7.262 0.554 RESID 108 (I): N 117.519 117.519 117.942 -0.423 RESID 108 (I): HA 3.789 3.789 3.837 -0.048 RESID 108 (I): CA 65.619 65.619 65.072 0.547 RESID 108 (I): CB 38.319 38.319 37.666 0.653 RESID 108 (I): H 8.727 8.727 7.356 1.371 RESID 109 (S): N 114.275 114.275 113.708 0.567 RESID 109 (S): HA 4.204 4.204 4.315 -0.111 RESID 109 (S): CA 61.715 61.715 60.651 1.064 RESID 109 (S): CB 62.696 62.696 63.459 -0.763 RESID 109 (S): H 7.836 7.836 8.113 -0.277 RESID 110 (R): N 121.119 121.119 121.171 -0.052 RESID 110 (R): HA 4.114 4.114 4.032 0.082 RESID 110 (R): CA 58.274 58.274 59.193 -0.919 RESID 110 (R): CB 29.794 29.794 30.321 -0.527 RESID 110 (R): H 7.552 7.552 7.590 -0.038 RESID 111 (Y): N 117.159 117.159 114.828 2.331 RESID 111 (Y): HA 4.771 4.771 4.551 0.220 RESID 111 (Y): CA 57.679 57.679 57.708 -0.029 RESID 111 (Y): CB 37.584 37.584 37.376 0.208 RESID 111 (Y): H 7.455 7.455 7.589 -0.134 RESID 112 (K): N 121.022 121.022 117.229 3.793 RESID 112 (K): HA 4.350 4.350 4.515 -0.165 RESID 112 (K): CA 57.422 57.422 56.537 0.885 RESID 112 (K): CB 32.969 32.969 34.379 -1.410 RESID 112 (K): H 7.767 7.767 7.303 0.464 RESID 113 (D): N 120.691 120.691 119.430 1.261 RESID 113 (D): HA 4.622 4.622 4.549 0.073 RESID 113 (D): CA 54.316 54.316 56.099 -1.783 RESID 113 (D): CB 41.040 41.040 41.523 -0.483 RESID 113 (D): H 8.284 8.284 8.137 0.147 RESID 114 (A): N 123.637 123.637 121.985 1.652 RESID 114 (A): HA 4.341 4.341 4.312 0.029 RESID 114 (A): CA 52.958 52.958 52.843 0.115 RESID 114 (A): CB 18.898 18.898 19.660 -0.761 RESID 114 (A): H 8.025 8.025 7.637 0.388 N HA C CA CB H RESID 4 (S): 1.071 0.424 ----- -0.557 -0.415 0.179 RESID 5 (G): 0.698 ----- ----- 0.120 ----- 0.007 RESID 6 (A): 1.518 0.334 ----- 0.128 0.663 -0.001 RESID 7 (A): -6.442 0.739 ----- 1.754 2.260 0.426 RESID 8 (I): 3.196 -0.333 ----- -0.163 -0.625 1.206 RESID 9 (F): 2.662 0.162 ----- 0.739 -1.173 0.458 RESID 10 (E): -0.282 -0.630 ----- -0.215 -1.745 0.383 RESID 11 (K): -10.174 -0.614 ----- 1.785 -1.211 -0.437 RESID 12 (V): 3.949 0.083 ----- 0.505 0.617 0.255 RESID 13 (S): 0.108 0.085 ----- 1.254 0.725 -0.061 RESID 14 (G): 1.223 ----- ----- 1.907 ----- 0.107 RESID 15 (I): 4.510 0.021 ----- 0.847 1.776 -0.460 RESID 16 (I): 2.443 -0.166 ----- 0.708 0.047 0.396 RESID 17 (A): -1.288 -0.186 ----- 0.683 0.276 -0.313 RESID 18 (I): -2.250 0.099 ----- -0.027 0.204 0.421 RESID 19 (N): 1.149 0.172 ----- -1.336 0.200 0.144 RESID 20 (E): -1.099 0.262 ----- -0.619 0.654 0.442 RESID 21 (D): 3.416 0.039 ----- 1.296 -0.383 0.539 RESID 22 (V): -7.964 0.052 ----- -1.584 -0.091 -0.820 RESID 23 (S): -6.457 0.401 ----- -8.540 2.841 -0.655 RESID 24 (P): ----- 0.454 ----- 0.697 4.313 ----- RESID 25 (A): -7.266 0.138 ----- -0.437 1.048 -0.195 RESID 26 (E): -6.925 -0.029 ----- -0.519 0.476 -0.340 RESID 27 (L): -0.671 0.057 ----- -0.036 1.042 -0.249 RESID 28 (T): -2.072 0.392 ----- -1.251 1.178 0.062 RESID 29 (W): 1.843 0.185 ----- -0.528 0.042 0.921 RESID 30 (R): -1.428 0.344 ----- -0.749 0.040 -1.264 RESID 31 (S): -2.546 0.181 ----- -1.310 0.782 0.174 RESID 32 (T): 3.084 -0.143 ----- 1.019 -0.347 -0.162 RESID 33 (D): -1.971 0.058 ----- -0.144 0.528 -0.111 RESID 34 (G): -0.491 ----- ----- 0.724 ----- 0.378 RESID 35 (D): -2.551 -0.130 ----- -0.381 -0.621 -0.032 RESID 36 (K): 0.982 0.198 ----- 0.111 0.789 0.204 RESID 37 (V): -2.029 0.288 ----- -0.499 1.766 0.088 RESID 38 (H): -0.769 -0.055 ----- 1.133 0.459 1.019 RESID 39 (T): 5.312 0.139 ----- 0.600 0.417 0.484 RESID 40 (V): 2.238 -0.638 ----- 0.035 -1.933 0.778 RESID 41 (V): 2.242 -0.146 ----- 0.608 -0.555 0.444 RESID 42 (L): 0.716 -0.213 ----- 1.321 -0.481 0.105 RESID 43 (S): -5.205 -0.304 ----- -2.155 -1.496 -1.024 RESID 44 (T): -4.587 0.363 ----- -1.704 1.213 0.151 RESID 45 (I): -0.036 0.512 ----- -4.372 -0.892 -0.479 RESID 46 (D): 2.266 -0.118 ----- 0.212 0.563 0.832 RESID 47 (K): -6.541 0.138 ----- -0.535 1.031 -0.740 RESID 48 (L): 1.011 0.374 ----- -1.116 -0.159 0.057 RESID 49 (Q): 1.621 0.402 ----- -1.661 -0.614 0.396 RESID 50 (A): -1.121 1.013 ----- -1.207 1.729 0.538 RESID 51 (T): -0.441 -0.211 ----- -1.295 -0.784 -0.022 RESID 52 (P): ----- 0.088 ----- 0.032 0.574 ----- RESID 53 (A): ----- -0.121 ----- 0.949 -0.843 ----- RESID 54 (S): -6.521 -0.088 ----- -0.761 -0.241 -0.314 RESID 55 (S): 0.420 0.079 ----- -1.336 0.345 0.181 RESID 56 (E): -1.024 0.036 ----- -0.808 -0.443 0.250 RESID 57 (K): -2.085 -0.030 ----- -0.351 1.033 0.199 RESID 58 (M): -3.047 -0.388 ----- -0.326 1.952 0.151 RESID 59 (M): 0.318 0.781 ----- -0.240 1.266 0.135 RESID 60 (L): -2.459 0.858 ----- -1.064 1.392 0.482 RESID 61 (R): -0.850 -0.100 ----- -0.113 0.562 -2.691 RESID 62 (L): 2.114 0.201 ----- 0.170 -3.355 -0.039 RESID 63 (I): 1.863 -0.483 ----- 1.833 0.291 0.281 RESID 64 (G): 1.431 ----- ----- 1.589 ----- 1.322 RESID 65 (K): 0.501 -0.252 ----- -0.431 0.905 0.613 RESID 66 (V): 7.421 -0.296 ----- 1.495 0.072 0.337 RESID 67 (D): 1.408 -0.050 ----- -0.735 -0.357 -0.137 RESID 68 (E): 2.532 -0.444 ----- 1.498 0.141 0.149 RESID 69 (S): 0.212 -0.197 ----- 0.285 -0.747 0.413 RESID 70 (K): 0.067 0.039 ----- -1.372 -0.755 -0.106 RESID 71 (K): 3.672 0.332 ----- -0.647 1.470 -0.379 RESID 72 (R): 0.614 0.728 ----- -2.111 2.198 -0.429 RESID 73 (K): 2.091 0.826 ----- -1.692 3.144 -0.228 RESID 74 (D): -1.353 -0.005 ----- -2.433 -1.440 -0.240 RESID 75 (N): -1.050 -0.250 ----- 0.883 -1.800 -0.318 RESID 76 (E): 0.539 -0.118 ----- 0.043 -0.501 0.046 RESID 77 (G): -4.597 ----- ----- 1.059 ----- -0.479 RESID 78 (N): 2.137 0.208 ----- -0.751 0.017 0.125 RESID 79 (E): -0.272 0.081 ----- 0.832 2.179 0.072 RESID 80 (V): -0.185 0.152 ----- -0.769 0.522 0.632 RESID 81 (V): 1.071 0.114 ----- 0.756 0.628 0.101 RESID 82 (P): ----- 0.132 ----- -1.102 1.820 ----- RESID 83 (K): -2.214 -0.105 ----- 0.480 -0.924 0.582 RESID 84 (P): ----- -0.137 ----- -0.103 0.434 ----- RESID 85 (Q): 2.113 -0.343 ----- 1.315 -2.068 0.110 RESID 86 (R): -2.137 0.163 ----- -1.054 1.418 -0.077 RESID 87 (H): -3.754 -0.444 ----- -0.741 0.531 -0.560 RESID 88 (M): 5.651 -0.155 ----- -0.111 0.455 -0.066 RESID 89 (F): 1.784 0.058 ----- -0.400 0.439 -0.194 RESID 90 (S): -0.572 0.729 ----- -0.715 0.447 0.051 RESID 91 (F): -3.144 0.007 ----- -0.120 0.964 0.855 RESID 92 (N): -1.341 0.100 ----- -0.176 0.089 -0.050 RESID 93 (N): 2.339 -0.004 ----- 0.242 0.735 -0.540 RESID 94 (R): 8.577 -0.474 ----- 0.597 0.126 0.522 RESID 95 (T): 1.617 -0.106 ----- 1.601 -0.318 -0.258 RESID 96 (V): 2.083 0.156 ----- -0.086 0.392 -0.231 RESID 97 (M): 1.556 -1.074 ----- 1.169 0.831 -0.098 RESID 98 (D): -1.993 -0.056 ----- 0.139 -0.319 0.740 RESID 99 (N): 2.339 -0.141 ----- 0.451 -0.007 0.436 RESID 100 (I): -0.229 -0.091 ----- -0.752 -1.292 0.630 RESID 101 (K): -0.192 -0.269 ----- 0.474 0.281 0.986 RESID 102 (M): 1.689 -0.050 ----- 0.041 0.426 0.276 RESID 103 (T): 2.036 -0.344 ----- 1.274 -0.454 0.241 RESID 104 (L): -2.740 -0.157 ----- 0.252 1.284 0.470 RESID 105 (Q): -0.131 -0.068 ----- -0.023 -0.362 0.247 RESID 106 (Q): -0.629 0.039 ----- 0.183 0.686 -0.104 RESID 107 (I): -0.370 0.038 ----- 0.839 1.363 0.554 RESID 108 (I): -0.423 -0.048 ----- 0.547 0.653 1.371 RESID 109 (S): 0.567 -0.111 ----- 1.064 -0.763 -0.277 RESID 110 (R): -0.052 0.082 ----- -0.919 -0.527 -0.038 RESID 111 (Y): 2.331 0.220 ----- -0.029 0.208 -0.134 RESID 112 (K): 3.793 -0.165 ----- 0.885 -1.410 0.464 RESID 113 (D): 1.261 0.073 ----- -1.783 -0.483 0.147 RESID 114 (A): 1.652 0.029 ----- 0.115 -0.761 0.388 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 106 Average Difference: 0.084 +/- 3.113 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 117 Average Difference: -0.029 +/- 0.332 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: 1.321 ppm Count: 112 Average Difference: 0.132 +/- 1.321 ppm DATA CS_STAT_INFO CB RMS: 1.158 ppm Count: 107 Average Difference: -0.252 +/- 1.135 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 106 Average Difference: -0.102 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.419 0.252 RESID 3 (H): CA 56.018 56.018 57.123 -1.105 RESID 3 (H): CB 31.012 31.012 29.012 2.000 RESID 4 (S): N 113.582 113.582 114.789 -1.207 RESID 4 (S): HA 5.476 5.476 5.007 0.469 RESID 4 (S): CA 56.911 56.911 57.766 -0.855 RESID 4 (S): CB 66.007 66.007 66.332 -0.325 RESID 4 (S): H 7.846 7.846 8.027 -0.181 RESID 5 (G): N 106.287 106.287 108.130 -1.843 RESID 5 (G): CA 45.598 45.598 45.395 0.203 RESID 5 (G): H 8.370 8.370 8.186 0.184 RESID 6 (A): N 125.234 125.234 126.380 -1.146 RESID 6 (A): HA 4.944 4.944 4.507 0.437 RESID 6 (A): CA 52.724 52.724 52.353 0.370 RESID 6 (A): CB 19.191 19.191 18.789 0.402 RESID 6 (A): H 8.641 8.641 8.773 -0.132 RESID 7 (A): N 120.006 120.006 127.155 -7.149 RESID 7 (A): HA 4.646 4.646 4.236 0.410 RESID 7 (A): CA 51.586 51.586 49.353 2.233 RESID 7 (A): CB 23.812 23.812 21.590 2.223 RESID 7 (A): H 8.383 8.383 7.936 0.447 RESID 8 (I): N 125.510 125.510 123.106 2.404 RESID 8 (I): HA 4.983 4.983 5.166 -0.183 RESID 8 (I): CA 60.045 60.045 60.445 -0.400 RESID 8 (I): CB 39.721 39.721 38.479 1.242 RESID 8 (I): H 9.350 9.350 8.492 0.858 RESID 9 (F): N 129.603 129.603 128.254 1.349 RESID 9 (F): HA 4.285 4.285 4.527 -0.242 RESID 9 (F): CA 56.230 56.230 55.628 0.602 RESID 9 (F): CB 39.649 39.649 41.368 -1.719 RESID 9 (F): H 8.451 8.451 7.964 0.487 RESID 10 (E): N 126.293 126.293 124.689 1.604 RESID 10 (E): HA 3.170 3.170 3.532 -0.362 RESID 10 (E): CA 56.764 56.764 57.023 -0.258 RESID 10 (E): CB 26.641 26.641 27.321 -0.680 RESID 10 (E): H 8.689 8.689 8.307 0.382 RESID 11 (K): N 104.794 104.794 115.713 -10.919 RESID 11 (K): HA 3.397 3.397 3.994 -0.597 RESID 11 (K): CA 58.589 58.589 56.777 1.812 RESID 11 (K): CB 30.213 30.213 31.280 -1.067 RESID 11 (K): H 7.878 7.878 8.370 -0.492 RESID 12 (V): N 123.788 123.788 119.153 4.635 RESID 12 (V): HA 4.410 4.410 4.406 0.004 RESID 12 (V): CA 61.803 61.803 60.946 0.857 RESID 12 (V): CB 34.310 34.310 35.821 -1.511 RESID 12 (V): H 7.923 7.923 7.354 0.569 RESID 13 (S): N 121.865 121.865 121.185 0.680 RESID 13 (S): HA 4.618 4.618 4.752 -0.134 RESID 13 (S): CA 59.724 59.724 57.906 1.818 RESID 13 (S): CB 63.709 63.709 63.137 0.572 RESID 13 (S): H 8.880 8.880 8.815 0.065 RESID 14 (G): N 113.235 113.235 111.120 2.115 RESID 14 (G): CA 46.397 46.397 44.716 1.681 RESID 14 (G): H 8.283 8.283 8.150 0.133 RESID 15 (I): N 123.254 123.254 119.444 3.810 RESID 15 (I): HA 4.807 4.807 4.526 0.281 RESID 15 (I): CA 59.373 59.373 58.572 0.801 RESID 15 (I): CB 41.731 41.731 39.240 2.491 RESID 15 (I): H 8.305 8.305 8.711 -0.406 RESID 16 (I): N 128.582 128.582 127.102 1.480 RESID 16 (I): HA 4.966 4.966 5.218 -0.252 RESID 16 (I): CA 59.827 59.827 59.253 0.574 RESID 16 (I): CB 41.896 41.896 41.913 -0.017 RESID 16 (I): H 9.425 9.425 8.455 0.970 RESID 17 (A): N 128.450 128.450 129.024 -0.574 RESID 17 (A): HA 5.092 5.092 4.988 0.104 RESID 17 (A): CA 51.225 51.225 50.608 0.617 RESID 17 (A): CB 22.309 22.309 22.390 -0.081 RESID 17 (A): H 8.969 8.969 9.238 -0.269 RESID 18 (I): N 122.347 122.347 123.234 -0.887 RESID 18 (I): HA 4.573 4.573 4.771 -0.198 RESID 18 (I): CA 60.692 60.692 60.139 0.553 RESID 18 (I): CB 39.160 39.160 39.512 -0.352 RESID 18 (I): H 8.663 8.663 8.015 0.648 RESID 19 (N): N 128.337 128.337 126.621 1.716 RESID 19 (N): HA 5.065 5.065 4.890 0.175 RESID 19 (N): CA 51.685 51.685 52.905 -1.220 RESID 19 (N): CB 39.666 39.666 38.943 0.723 RESID 19 (N): H 9.375 9.375 9.156 0.219 RESID 20 (E): N 121.680 121.680 122.815 -1.135 RESID 20 (E): HA 4.692 4.692 4.137 0.555 RESID 20 (E): CA 55.920 55.920 58.227 -2.307 RESID 20 (E): CB 30.883 30.883 29.755 1.128 RESID 20 (E): H 9.037 9.037 8.250 0.787 RESID 21 (D): N 121.002 121.002 117.955 3.047 RESID 21 (D): HA 4.608 4.608 4.433 0.175 RESID 21 (D): CA 55.496 55.496 55.767 -0.271 RESID 21 (D): CB 40.690 40.690 40.730 -0.040 RESID 21 (D): H 8.715 8.715 8.253 0.462 RESID 22 (V): N 113.093 113.093 119.197 -6.104 RESID 22 (V): HA 4.311 4.311 4.238 0.073 RESID 22 (V): CA 59.108 59.108 60.892 -1.784 RESID 22 (V): CB 34.034 34.034 33.423 0.611 RESID 22 (V): H 6.833 6.833 7.397 -0.564 RESID 23 (S): N 114.961 114.961 123.528 -8.567 RESID 23 (S): HA 4.730 4.730 4.307 0.423 RESID 23 (S): CA 53.648 53.648 63.410 -9.762 RESID 23 (S): CB 64.924 64.924 61.781 3.143 RESID 23 (S): H 8.044 8.044 8.827 -0.783 RESID 24 (P): HA 4.756 4.756 3.956 0.800 RESID 24 (P): CA 62.854 62.854 63.681 -0.827 RESID 24 (P): CB 34.798 34.798 31.407 3.391 RESID 25 (A): N 120.374 120.374 117.039 3.335 RESID 25 (A): HA 4.504 4.504 4.237 0.267 RESID 25 (A): CA 52.535 52.535 52.555 -0.020 RESID 25 (A): CB 20.714 20.714 18.948 1.766 RESID 25 (A): H 7.955 7.955 7.636 0.319 RESID 26 (E): N 115.442 115.442 119.816 -4.374 RESID 26 (E): HA 5.034 5.034 4.860 0.174 RESID 26 (E): CA 54.061 54.061 55.490 -1.429 RESID 26 (E): CB 34.528 34.528 34.896 -0.368 RESID 26 (E): H 7.847 7.847 8.139 -0.292 RESID 27 (L): N 124.501 124.501 125.877 -1.376 RESID 27 (L): HA 5.021 5.021 5.199 -0.178 RESID 27 (L): CA 53.585 53.585 53.475 0.110 RESID 27 (L): CB 45.727 45.727 44.614 1.113 RESID 27 (L): H 8.878 8.878 9.256 -0.378 RESID 28 (T): N 121.690 121.690 124.329 -2.639 RESID 28 (T): HA 5.200 5.200 4.925 0.275 RESID 28 (T): CA 61.259 61.259 62.628 -1.369 RESID 28 (T): CB 71.693 71.693 70.021 1.672 RESID 28 (T): H 9.264 9.264 9.264 -0.000 RESID 29 (W): N 129.692 129.692 129.880 -0.188 RESID 29 (W): HA 5.417 5.417 5.369 0.048 RESID 29 (W): CA 55.805 55.805 55.752 0.053 RESID 29 (W): CB 32.181 32.181 32.935 -0.754 RESID 29 (W): H 9.429 9.429 9.405 0.024 RESID 30 (R): N 126.426 126.426 127.649 -1.223 RESID 30 (R): HA 4.813 4.813 4.582 0.231 RESID 30 (R): CA 53.349 53.349 53.162 0.187 RESID 30 (R): CB 33.832 33.832 32.783 1.049 RESID 30 (R): H 7.602 7.602 8.916 -1.314 RESID 31 (S): N 118.496 118.496 117.352 1.144 RESID 31 (S): HA 4.108 4.108 3.932 0.176 RESID 31 (S): CA 57.777 57.777 58.362 -0.585 RESID 31 (S): CB 64.221 64.221 63.877 0.344 RESID 31 (S): H 8.089 8.089 7.926 0.163 RESID 32 (T): N 119.210 119.210 118.798 0.412 RESID 32 (T): HA 3.855 3.855 4.081 -0.226 RESID 32 (T): CA 66.281 66.281 64.541 1.740 RESID 32 (T): CB 68.554 68.554 68.826 -0.272 RESID 32 (T): H 8.542 8.542 8.929 -0.387 RESID 33 (D): N 117.365 117.365 119.233 -1.868 RESID 33 (D): HA 4.614 4.614 4.667 -0.053 RESID 33 (D): CA 54.460 54.460 55.179 -0.719 RESID 33 (D): CB 41.103 41.103 42.443 -1.340 RESID 33 (D): H 8.220 8.220 7.740 0.480 RESID 34 (G): N 107.685 107.685 108.035 -0.350 RESID 34 (G): CA 45.622 45.622 45.172 0.450 RESID 34 (G): H 8.254 8.254 7.700 0.554 RESID 35 (D): N 118.050 118.050 119.688 -1.638 RESID 35 (D): HA 4.509 4.509 4.660 -0.151 RESID 35 (D): CA 54.826 54.826 54.904 -0.077 RESID 35 (D): CB 41.168 41.168 41.747 -0.579 RESID 35 (D): H 8.257 8.257 8.390 -0.133 RESID 36 (K): N 120.447 120.447 120.141 0.306 RESID 36 (K): HA 4.813 4.813 4.614 0.199 RESID 36 (K): CA 55.533 55.533 55.527 0.006 RESID 36 (K): CB 35.789 35.789 34.365 1.424 RESID 36 (K): H 7.757 7.757 7.749 0.008 RESID 37 (V): N 121.785 121.785 123.673 -1.888 RESID 37 (V): HA 5.272 5.272 4.888 0.384 RESID 37 (V): CA 60.276 60.276 60.704 -0.428 RESID 37 (V): CB 35.955 35.955 34.475 1.480 RESID 37 (V): H 8.535 8.535 8.470 0.065 RESID 38 (H): N 126.415 126.415 127.279 -0.864 RESID 38 (H): HA 5.047 5.047 5.083 -0.036 RESID 38 (H): CA 56.077 56.077 55.438 0.639 RESID 38 (H): CB 34.269 34.269 34.292 -0.023 RESID 38 (H): H 9.656 9.656 9.230 0.426 RESID 39 (T): N 124.285 124.285 120.181 4.104 RESID 39 (T): HA 5.138 5.138 5.527 -0.389 RESID 39 (T): CA 61.509 61.509 60.925 0.584 RESID 39 (T): CB 71.004 71.004 71.316 -0.312 RESID 39 (T): H 8.349 8.349 7.793 0.556 RESID 40 (V): N 126.093 126.093 123.678 2.415 RESID 40 (V): HA 3.906 3.906 4.570 -0.664 RESID 40 (V): CA 60.445 60.445 60.112 0.333 RESID 40 (V): CB 34.403 34.403 36.463 -2.060 RESID 40 (V): H 9.368 9.368 9.068 0.300 RESID 41 (V): N 130.582 130.582 127.165 3.417 RESID 41 (V): HA 3.973 3.973 4.195 -0.222 RESID 41 (V): CA 63.777 63.777 63.097 0.680 RESID 41 (V): CB 30.955 30.955 31.869 -0.914 RESID 41 (V): H 9.031 9.031 8.570 0.461 RESID 42 (L): N 130.805 130.805 128.122 2.683 RESID 42 (L): HA 3.933 3.933 4.250 -0.317 RESID 42 (L): CA 58.672 58.672 56.767 1.905 RESID 42 (L): CB 40.971 40.971 42.179 -1.208 RESID 42 (L): H 9.178 9.178 8.368 0.810 RESID 43 (S): N 109.190 109.190 116.041 -6.851 RESID 43 (S): HA 3.913 3.913 4.272 -0.359 RESID 43 (S): CA 59.401 59.401 61.205 -1.804 RESID 43 (S): CB 61.407 61.407 63.128 -1.721 RESID 43 (S): H 6.954 6.954 7.774 -0.820 RESID 44 (T): N 110.305 110.305 113.612 -3.307 RESID 44 (T): HA 4.508 4.508 4.172 0.336 RESID 44 (T): CA 62.173 62.173 64.482 -2.309 RESID 44 (T): CB 69.990 69.990 69.118 0.872 RESID 44 (T): H 7.640 7.640 8.253 -0.613 RESID 45 (I): N 120.886 120.886 119.776 1.110 RESID 45 (I): HA 4.307 4.307 3.920 0.387 RESID 45 (I): CA 57.892 57.892 62.033 -4.141 RESID 45 (I): CB 36.526 36.526 37.554 -1.028 RESID 45 (I): H 7.100 7.100 7.524 -0.424 RESID 46 (D): N 126.383 126.383 123.786 2.597 RESID 46 (D): HA 4.690 4.690 4.727 -0.037 RESID 46 (D): CA 54.787 54.787 54.889 -0.103 RESID 46 (D): CB 44.737 44.737 44.100 0.637 RESID 46 (D): H 9.315 9.315 8.985 0.330 RESID 47 (K): N 112.478 112.478 120.093 -7.615 RESID 47 (K): HA 4.720 4.720 4.611 0.109 RESID 47 (K): CA 54.531 54.531 55.068 -0.537 RESID 47 (K): CB 36.758 36.758 34.132 2.626 RESID 47 (K): H 7.534 7.534 7.894 -0.360 RESID 48 (L): N 123.049 123.049 122.150 0.899 RESID 48 (L): HA 5.150 5.150 5.206 -0.056 RESID 48 (L): CA 53.196 53.196 53.779 -0.583 RESID 48 (L): CB 44.860 44.860 44.578 0.282 RESID 48 (L): H 8.743 8.743 8.448 0.295 RESID 49 (Q): N 123.258 123.258 120.475 2.783 RESID 49 (Q): HA 5.004 5.004 4.717 0.287 RESID 49 (Q): CA 53.594 53.594 53.458 0.136 RESID 49 (Q): CB 33.068 33.068 34.117 -1.049 RESID 49 (Q): H 9.240 9.240 9.122 0.118 RESID 50 (A): N 123.940 123.940 122.196 1.744 RESID 50 (A): HA 5.712 5.712 4.846 0.866 RESID 50 (A): CA 50.008 50.008 51.279 -1.271 RESID 50 (A): CB 23.657 23.657 22.072 1.585 RESID 50 (A): H 8.961 8.961 8.331 0.630 RESID 51 (T): N 113.385 113.385 113.966 -0.581 RESID 51 (T): HA 4.400 4.400 4.707 -0.307 RESID 51 (T): CA 59.398 59.398 59.859 -0.461 RESID 51 (T): CB 68.031 68.031 69.099 -1.068 RESID 51 (T): H 8.278 8.278 8.466 -0.188 RESID 52 (P): HA 4.613 4.613 4.487 0.126 RESID 52 (P): CA 62.500 62.500 62.171 0.329 RESID 52 (P): CB 32.600 32.600 32.213 0.387 RESID 53 (A): HA 4.044 4.044 4.164 -0.120 RESID 53 (A): CA 54.894 54.894 54.111 0.783 RESID 53 (A): CB 18.087 18.087 18.858 -0.771 RESID 54 (S): N 106.351 106.351 112.338 -5.987 RESID 54 (S): HA 4.249 4.249 4.294 -0.045 RESID 54 (S): CA 58.090 58.090 59.136 -1.046 RESID 54 (S): CB 63.085 63.085 63.041 0.044 RESID 54 (S): H 7.652 7.652 8.041 -0.389 RESID 55 (S): N 116.965 116.965 117.881 -0.916 RESID 55 (S): HA 4.481 4.481 4.412 0.069 RESID 55 (S): CA 57.450 57.450 58.365 -0.915 RESID 55 (S): CB 64.152 64.152 64.066 0.087 RESID 55 (S): H 7.621 7.621 7.472 0.149 RESID 56 (E): N 125.504 125.504 125.046 0.458 RESID 56 (E): HA 4.165 4.165 4.129 0.036 RESID 56 (E): CA 57.790 57.790 58.494 -0.704 RESID 56 (E): CB 29.380 29.380 29.854 -0.474 RESID 56 (E): H 8.900 8.900 8.690 0.210 RESID 57 (K): N 118.852 118.852 118.123 0.729 RESID 57 (K): HA 4.271 4.271 4.525 -0.254 RESID 57 (K): CA 55.301 55.301 54.715 0.585 RESID 57 (K): CB 33.406 33.406 32.651 0.754 RESID 57 (K): H 8.046 8.046 7.496 0.550 RESID 58 (M): N 124.569 124.569 125.475 -0.906 RESID 58 (M): HA 4.298 4.298 4.720 -0.422 RESID 58 (M): CA 55.097 55.097 55.211 -0.114 RESID 58 (M): CB 34.898 34.898 33.428 1.470 RESID 58 (M): H 8.828 8.828 8.856 -0.028 RESID 59 (M): N 120.987 120.987 120.124 0.863 RESID 59 (M): HA 5.770 5.770 5.110 0.660 RESID 59 (M): CA 54.710 54.710 54.999 -0.289 RESID 59 (M): CB 39.417 39.417 37.896 1.521 RESID 59 (M): H 8.373 8.373 9.194 -0.821 RESID 60 (L): N 118.365 118.365 118.831 -0.466 RESID 60 (L): HA 5.601 5.601 4.751 0.850 RESID 60 (L): CA 52.986 52.986 54.380 -1.394 RESID 60 (L): CB 47.341 47.341 46.426 0.915 RESID 60 (L): H 9.029 9.029 9.292 -0.263 RESID 61 (R): N 121.269 121.269 121.560 -0.291 RESID 61 (R): HA 5.443 5.443 5.512 -0.069 RESID 61 (R): CA 54.634 54.634 54.570 0.064 RESID 61 (R): CB 34.722 34.722 35.118 -0.396 RESID 61 (R): H 6.284 6.284 9.202 -2.918 RESID 62 (L): N 126.662 126.662 124.109 2.553 RESID 62 (L): HA 5.045 5.045 4.834 0.211 RESID 62 (L): CA 54.249 54.249 54.098 0.151 RESID 62 (L): CB 43.062 43.062 46.096 -3.034 RESID 62 (L): H 9.255 9.255 9.341 -0.086 RESID 63 (I): N 123.421 123.421 121.686 1.735 RESID 63 (I): HA 4.605 4.605 4.966 -0.361 RESID 63 (I): CA 59.838 59.838 57.977 1.861 RESID 63 (I): CB 38.721 38.721 37.738 0.983 RESID 63 (I): H 8.938 8.938 9.007 -0.069 RESID 64 (G): N 115.528 115.528 114.749 0.779 RESID 64 (G): CA 45.584 45.584 44.783 0.801 RESID 64 (G): H 9.326 9.326 8.446 0.880 RESID 65 (K): N 119.432 119.432 120.005 -0.573 RESID 65 (K): HA 4.289 4.289 4.447 -0.158 RESID 65 (K): CA 56.602 56.602 55.981 0.621 RESID 65 (K): CB 34.433 34.433 33.669 0.764 RESID 65 (K): H 8.347 8.347 8.230 0.117 RESID 66 (V): N 122.174 122.174 120.133 2.041 RESID 66 (V): HA 4.082 4.082 4.296 -0.214 RESID 66 (V): CA 62.229 62.229 61.661 0.568 RESID 66 (V): CB 33.298 33.298 33.456 -0.158 RESID 66 (V): H 8.627 8.627 8.190 0.438 RESID 67 (D): N 125.488 125.488 122.049 3.439 RESID 67 (D): HA 4.708 4.708 4.390 0.318 RESID 67 (D): CA 53.107 53.107 55.574 -2.467 RESID 67 (D): CB 40.988 40.988 40.941 0.047 RESID 67 (D): H 8.450 8.450 8.752 -0.302 RESID 68 (E): N 124.482 124.482 121.913 2.569 RESID 68 (E): HA 4.103 4.103 4.396 -0.293 RESID 68 (E): CA 57.718 57.718 56.982 0.736 RESID 68 (E): CB 29.619 29.619 31.118 -1.499 RESID 68 (E): H 8.748 8.748 8.420 0.328 RESID 69 (S): N 115.608 115.608 113.898 1.710 RESID 69 (S): HA 4.321 4.321 4.617 -0.296 RESID 69 (S): CA 60.088 60.088 58.649 1.439 RESID 69 (S): CB 63.235 63.235 62.661 0.574 RESID 69 (S): H 8.488 8.488 8.384 0.104 RESID 70 (K): N 121.729 121.729 118.998 2.731 RESID 70 (K): HA 4.400 4.400 4.345 0.055 RESID 70 (K): CA 55.358 55.358 56.410 -1.052 RESID 70 (K): CB 32.498 32.498 33.968 -1.470 RESID 70 (K): H 7.698 7.698 7.794 -0.096 RESID 71 (K): N 121.014 121.014 118.122 2.892 RESID 71 (K): HA 4.389 4.389 4.072 0.317 RESID 71 (K): CA 56.609 56.609 57.537 -0.928 RESID 71 (K): CB 33.261 33.261 31.625 1.636 RESID 71 (K): H 7.754 7.754 7.817 -0.063 RESID 72 (R): N 122.136 122.136 123.323 -1.187 RESID 72 (R): HA 4.576 4.576 4.379 0.197 RESID 72 (R): CA 55.033 55.033 55.384 -0.351 RESID 72 (R): CB 32.195 32.195 29.381 2.814 RESID 72 (R): H 8.400 8.400 8.282 0.118 RESID 73 (K): N 121.365 121.365 122.811 -1.446 RESID 73 (K): HA 4.881 4.881 4.175 0.706 RESID 73 (K): CA 55.369 55.369 57.186 -1.817 RESID 73 (K): CB 34.567 34.567 32.080 2.487 RESID 73 (K): H 8.399 8.399 8.646 -0.247 RESID 74 (D): N 122.006 122.006 122.596 -0.590 RESID 74 (D): HA 4.640 4.640 4.630 0.010 RESID 74 (D): CA 52.882 52.882 53.096 -0.214 RESID 74 (D): CB 40.407 40.407 40.540 -0.133 RESID 74 (D): H 8.570 8.570 8.525 0.045 RESID 75 (N): N 116.314 116.314 118.409 -2.095 RESID 75 (N): HA 4.541 4.541 4.416 0.125 RESID 75 (N): CA 54.798 54.798 54.164 0.634 RESID 75 (N): CB 38.242 38.242 38.857 -0.615 RESID 75 (N): H 8.417 8.417 8.237 0.180 RESID 76 (E): N 119.074 119.074 118.838 0.236 RESID 76 (E): HA 4.372 4.372 4.119 0.253 RESID 76 (E): CA 56.163 56.163 56.739 -0.576 RESID 76 (E): CB 30.203 30.203 29.395 0.808 RESID 76 (E): H 8.166 8.166 8.705 -0.539 RESID 77 (G): N 107.105 107.105 110.520 -3.415 RESID 77 (G): CA 45.278 45.278 44.792 0.486 RESID 77 (G): H 8.115 8.115 8.206 -0.091 RESID 78 (N): N 119.847 119.847 117.775 2.072 RESID 78 (N): HA 4.741 4.741 4.620 0.121 RESID 78 (N): CA 52.832 52.832 53.340 -0.508 RESID 78 (N): CB 39.118 39.118 38.519 0.599 RESID 78 (N): H 8.545 8.545 8.130 0.415 RESID 79 (E): N 121.696 121.696 119.100 2.596 RESID 79 (E): HA 4.459 4.459 4.600 -0.141 RESID 79 (E): CA 56.747 56.747 55.725 1.022 RESID 79 (E): CB 30.605 30.605 30.665 -0.060 RESID 79 (E): H 8.681 8.681 8.406 0.275 RESID 80 (V): N 123.885 123.885 117.932 5.953 RESID 80 (V): HA 4.238 4.238 4.142 0.096 RESID 80 (V): CA 61.531 61.531 61.739 -0.208 RESID 80 (V): CB 33.500 33.500 32.638 0.862 RESID 80 (V): H 8.551 8.551 7.937 0.614 RESID 81 (V): N 126.595 126.595 122.370 4.225 RESID 81 (V): HA 4.419 4.419 4.135 0.284 RESID 81 (V): CA 59.529 59.529 61.142 -1.613 RESID 81 (V): CB 32.822 32.822 31.977 0.845 RESID 81 (V): H 8.397 8.397 8.308 0.089 RESID 82 (P): HA 4.421 4.421 4.521 -0.100 RESID 82 (P): CA 62.661 62.661 62.249 0.412 RESID 82 (P): CB 32.336 32.336 29.533 2.803 RESID 83 (K): N 121.854 121.854 119.557 2.297 RESID 83 (K): HA 4.562 4.562 4.000 0.562 RESID 83 (K): CA 53.596 53.596 57.002 -3.406 RESID 83 (K): CB 32.408 32.408 29.939 2.469 RESID 83 (K): H 8.309 8.309 8.147 0.162 RESID 84 (P): HA 4.303 4.303 4.474 -0.171 RESID 84 (P): CA 62.543 62.543 62.607 -0.064 RESID 84 (P): CB 32.729 32.729 32.332 0.397 RESID 85 (Q): N 121.286 121.286 118.183 3.103 RESID 85 (Q): HA 4.143 4.143 4.450 -0.307 RESID 85 (Q): CA 56.055 56.055 55.153 0.902 RESID 85 (Q): CB 29.738 29.738 32.099 -2.361 RESID 85 (Q): H 8.461 8.461 8.549 -0.088 RESID 86 (R): N 120.981 120.981 123.264 -2.283 RESID 86 (R): HA 5.167 5.167 5.261 -0.094 RESID 86 (R): CA 54.514 54.514 55.441 -0.927 RESID 86 (R): CB 33.327 33.327 33.316 0.011 RESID 86 (R): H 8.247 8.247 8.323 -0.076 RESID 87 (H): N 120.562 120.562 124.647 -4.085 RESID 87 (H): HA 4.724 4.724 5.089 -0.365 RESID 87 (H): CA 54.106 54.106 54.830 -0.724 RESID 87 (H): CB 33.449 33.449 33.612 -0.163 RESID 87 (H): H 8.613 8.613 9.185 -0.572 RESID 88 (M): N 126.389 126.389 119.668 6.721 RESID 88 (M): HA 5.284 5.284 5.449 -0.165 RESID 88 (M): CA 54.720 54.720 54.716 0.004 RESID 88 (M): CB 36.014 36.014 34.754 1.260 RESID 88 (M): H 8.732 8.732 8.610 0.122 RESID 89 (F): N 122.260 122.260 122.385 -0.125 RESID 89 (F): HA 5.192 5.192 5.105 0.087 RESID 89 (F): CA 56.246 56.246 56.343 -0.097 RESID 89 (F): CB 44.171 44.171 42.032 2.139 RESID 89 (F): H 9.005 9.005 9.337 -0.332 RESID 90 (S): N 115.889 115.889 114.992 0.897 RESID 90 (S): HA 5.637 5.637 4.901 0.736 RESID 90 (S): CA 56.750 56.750 57.909 -1.159 RESID 90 (S): CB 64.977 64.977 65.011 -0.035 RESID 90 (S): H 8.652 8.652 9.117 -0.465 RESID 91 (F): N 120.746 120.746 118.903 1.843 RESID 91 (F): HA 4.879 4.879 4.811 0.068 RESID 91 (F): CA 57.418 57.418 58.205 -0.787 RESID 91 (F): CB 43.524 43.524 43.422 0.102 RESID 91 (F): H 8.970 8.970 9.080 -0.110 RESID 92 (N): N 115.909 115.909 118.614 -2.705 RESID 92 (N): HA 5.091 5.091 4.826 0.265 RESID 92 (N): CA 52.517 52.517 53.563 -1.046 RESID 92 (N): CB 39.934 39.934 40.851 -0.917 RESID 92 (N): H 9.113 9.113 8.986 0.127 RESID 93 (N): N 118.503 118.503 119.280 -0.777 RESID 93 (N): HA 4.900 4.900 4.824 0.076 RESID 93 (N): CA 53.078 53.078 52.865 0.213 RESID 93 (N): CB 41.874 41.874 40.198 1.676 RESID 93 (N): H 7.266 7.266 8.472 -1.206 RESID 94 (R): N 130.177 130.177 124.351 5.826 RESID 94 (R): HA 3.857 3.857 4.199 -0.342 RESID 94 (R): CA 59.154 59.154 58.715 0.439 RESID 94 (R): CB 30.101 30.101 30.354 -0.253 RESID 94 (R): H 9.309 9.309 8.795 0.514 RESID 95 (T): N 115.564 115.564 115.448 0.116 RESID 95 (T): HA 4.008 4.008 4.079 -0.071 RESID 95 (T): CA 66.418 66.418 66.444 -0.026 RESID 95 (T): CB 67.841 67.841 68.570 -0.729 RESID 95 (T): H 7.970 7.970 7.908 0.062 RESID 96 (V): N 121.776 121.776 120.432 1.344 RESID 96 (V): HA 3.777 3.777 3.721 0.056 RESID 96 (V): CA 66.018 66.018 66.394 -0.376 RESID 96 (V): CB 32.273 32.273 31.006 1.267 RESID 96 (V): H 7.585 7.585 7.622 -0.037 RESID 97 (M): N 117.500 117.500 118.974 -1.474 RESID 97 (M): HA 2.353 2.353 3.376 -1.023 RESID 97 (M): CA 59.703 59.703 57.963 1.740 RESID 97 (M): CB 32.302 32.302 31.129 1.173 RESID 97 (M): H 7.324 7.324 7.526 -0.202 RESID 98 (D): N 118.161 118.161 119.633 -1.472 RESID 98 (D): HA 4.281 4.281 4.339 -0.058 RESID 98 (D): CA 57.434 57.434 56.994 0.440 RESID 98 (D): CB 39.964 39.964 40.586 -0.621 RESID 98 (D): H 8.705 8.705 7.735 0.970 RESID 99 (N): N 120.218 120.218 118.747 1.471 RESID 99 (N): HA 4.451 4.451 4.430 0.021 RESID 99 (N): CA 55.838 55.838 56.268 -0.430 RESID 99 (N): CB 38.401 38.401 38.395 0.007 RESID 99 (N): H 8.094 8.094 7.656 0.438 RESID 100 (I): N 121.139 121.139 120.192 0.947 RESID 100 (I): HA 3.635 3.635 3.707 -0.072 RESID 100 (I): CA 62.888 62.888 64.060 -1.172 RESID 100 (I): CB 35.731 35.731 36.752 -1.021 RESID 100 (I): H 8.035 8.035 7.756 0.279 RESID 101 (K): N 120.778 120.778 120.416 0.362 RESID 101 (K): HA 3.642 3.642 3.885 -0.243 RESID 101 (K): CA 60.381 60.381 59.799 0.582 RESID 101 (K): CB 32.801 32.801 32.293 0.508 RESID 101 (K): H 8.911 8.911 7.415 1.496 RESID 102 (M): N 116.806 116.806 118.496 -1.690 RESID 102 (M): HA 4.183 4.183 4.100 0.083 RESID 102 (M): CA 58.598 58.598 59.124 -0.526 RESID 102 (M): CB 32.203 32.203 32.718 -0.515 RESID 102 (M): H 8.043 8.043 8.202 -0.159 RESID 103 (T): N 117.934 117.934 116.841 1.093 RESID 103 (T): HA 3.851 3.851 3.915 -0.064 RESID 103 (T): CA 66.460 66.460 67.152 -0.692 RESID 103 (T): CB 68.233 68.233 68.766 -0.534 RESID 103 (T): H 7.683 7.683 7.806 -0.122 RESID 104 (L): N 119.371 119.371 122.457 -3.086 RESID 104 (L): HA 3.872 3.872 3.821 0.051 RESID 104 (L): CA 58.007 58.007 58.597 -0.590 RESID 104 (L): CB 42.997 42.997 41.523 1.474 RESID 104 (L): H 8.542 8.542 8.641 -0.099 RESID 105 (Q): N 118.153 118.153 116.793 1.360 RESID 105 (Q): HA 3.907 3.907 3.877 0.030 RESID 105 (Q): CA 59.305 59.305 59.463 -0.158 RESID 105 (Q): CB 28.375 28.375 28.400 -0.025 RESID 105 (Q): H 8.726 8.726 8.137 0.589 RESID 106 (Q): N 118.162 118.162 118.642 -0.480 RESID 106 (Q): HA 4.052 4.052 4.103 -0.051 RESID 106 (Q): CA 58.747 58.747 58.673 0.074 RESID 106 (Q): CB 28.417 28.417 28.517 -0.100 RESID 106 (Q): H 7.588 7.588 7.418 0.170 RESID 107 (I): N 120.255 120.255 120.867 -0.612 RESID 107 (I): HA 3.461 3.461 3.427 0.034 RESID 107 (I): CA 65.536 65.536 65.490 0.046 RESID 107 (I): CB 39.172 39.172 37.811 1.361 RESID 107 (I): H 7.816 7.816 8.058 -0.242 RESID 108 (I): N 117.519 117.519 118.633 -1.114 RESID 108 (I): HA 3.789 3.789 3.765 0.024 RESID 108 (I): CA 65.619 65.619 65.027 0.592 RESID 108 (I): CB 38.319 38.319 37.913 0.406 RESID 108 (I): H 8.727 8.727 8.054 0.673 RESID 109 (S): N 114.275 114.275 113.639 0.636 RESID 109 (S): HA 4.204 4.204 4.072 0.132 RESID 109 (S): CA 61.715 61.715 61.370 0.345 RESID 109 (S): CB 62.696 62.696 63.361 -0.665 RESID 109 (S): H 7.836 7.836 7.598 0.238 RESID 110 (R): N 121.119 121.119 120.442 0.677 RESID 110 (R): HA 4.114 4.114 4.038 0.076 RESID 110 (R): CA 58.274 58.274 57.767 0.507 RESID 110 (R): CB 29.794 29.794 29.984 -0.190 RESID 110 (R): H 7.552 7.552 7.770 -0.218 RESID 111 (Y): N 117.159 117.159 114.755 2.404 RESID 111 (Y): HA 4.771 4.771 4.576 0.195 RESID 111 (Y): CA 57.679 57.679 56.485 1.194 RESID 111 (Y): CB 37.584 37.584 37.130 0.454 RESID 111 (Y): H 7.455 7.455 7.334 0.121 RESID 112 (K): N 121.022 121.022 119.889 1.133 RESID 112 (K): HA 4.350 4.350 4.170 0.180 RESID 112 (K): CA 57.422 57.422 59.013 -1.591 RESID 112 (K): CB 32.969 32.969 32.810 0.159 RESID 112 (K): H 7.767 7.767 7.469 0.298 RESID 113 (D): N 120.691 120.691 118.262 2.429 RESID 113 (D): HA 4.622 4.622 4.743 -0.121 RESID 113 (D): CA 54.316 54.316 55.660 -1.344 RESID 113 (D): CB 41.040 41.040 42.577 -1.537 RESID 113 (D): H 8.284 8.284 8.248 0.036 RESID 114 (A): N 123.637 123.637 121.480 2.157 RESID 114 (A): HA 4.341 4.341 4.418 -0.077 RESID 114 (A): CA 52.958 52.958 52.486 0.472 RESID 114 (A): CB 18.898 18.898 18.768 0.130 RESID 114 (A): H 8.025 8.025 8.129 -0.104 N HA C CA CB H RESID 4 (S): -1.207 0.469 ----- -0.855 -0.325 -0.181 RESID 5 (G): -1.843 ----- ----- 0.203 ----- 0.184 RESID 6 (A): -1.146 0.437 ----- 0.370 0.402 -0.132 RESID 7 (A): -7.149 0.410 ----- 2.233 2.223 0.447 RESID 8 (I): 2.404 -0.183 ----- -0.400 1.242 0.858 RESID 9 (F): 1.349 -0.242 ----- 0.602 -1.719 0.487 RESID 10 (E): 1.604 -0.362 ----- -0.258 -0.680 0.382 RESID 11 (K): -10.919 -0.597 ----- 1.812 -1.067 -0.492 RESID 12 (V): 4.635 0.004 ----- 0.857 -1.511 0.569 RESID 13 (S): 0.680 -0.134 ----- 1.818 0.572 0.065 RESID 14 (G): 2.115 ----- ----- 1.681 ----- 0.133 RESID 15 (I): 3.810 0.281 ----- 0.801 2.491 -0.406 RESID 16 (I): 1.480 -0.252 ----- 0.574 -0.017 0.970 RESID 17 (A): -0.574 0.104 ----- 0.617 -0.081 -0.269 RESID 18 (I): -0.887 -0.198 ----- 0.553 -0.352 0.648 RESID 19 (N): 1.716 0.175 ----- -1.220 0.723 0.219 RESID 20 (E): -1.135 0.555 ----- -2.307 1.128 0.787 RESID 21 (D): 3.047 0.175 ----- -0.271 -0.040 0.462 RESID 22 (V): -6.104 0.073 ----- -1.784 0.611 -0.564 RESID 23 (S): -8.567 0.423 ----- -9.762 3.143 -0.783 RESID 24 (P): ----- 0.800 ----- -0.827 3.391 ----- RESID 25 (A): 3.335 0.267 ----- -0.020 1.766 0.319 RESID 26 (E): -4.374 0.174 ----- -1.429 -0.368 -0.292 RESID 27 (L): -1.376 -0.178 ----- 0.110 1.113 -0.378 RESID 28 (T): -2.639 0.275 ----- -1.369 1.672 -0.000 RESID 29 (W): -0.188 0.048 ----- 0.053 -0.754 0.024 RESID 30 (R): -1.223 0.231 ----- 0.187 1.049 -1.314 RESID 31 (S): 1.144 0.176 ----- -0.585 0.344 0.163 RESID 32 (T): 0.412 -0.226 ----- 1.740 -0.272 -0.387 RESID 33 (D): -1.868 -0.053 ----- -0.719 -1.340 0.480 RESID 34 (G): -0.350 ----- ----- 0.450 ----- 0.554 RESID 35 (D): -1.638 -0.151 ----- -0.077 -0.579 -0.133 RESID 36 (K): 0.306 0.199 ----- 0.006 1.424 0.008 RESID 37 (V): -1.888 0.384 ----- -0.428 1.480 0.065 RESID 38 (H): -0.864 -0.036 ----- 0.639 -0.023 0.426 RESID 39 (T): 4.104 -0.389 ----- 0.584 -0.312 0.556 RESID 40 (V): 2.415 -0.664 ----- 0.333 -2.060 0.300 RESID 41 (V): 3.417 -0.222 ----- 0.680 -0.914 0.461 RESID 42 (L): 2.683 -0.317 ----- 1.905 -1.208 0.810 RESID 43 (S): -6.851 -0.359 ----- -1.804 -1.721 -0.820 RESID 44 (T): -3.307 0.336 ----- -2.309 0.872 -0.613 RESID 45 (I): 1.110 0.387 ----- -4.141 -1.028 -0.424 RESID 46 (D): 2.597 -0.037 ----- -0.103 0.637 0.330 RESID 47 (K): -7.615 0.109 ----- -0.537 2.626 -0.360 RESID 48 (L): 0.899 -0.056 ----- -0.583 0.282 0.295 RESID 49 (Q): 2.783 0.287 ----- 0.136 -1.049 0.118 RESID 50 (A): 1.744 0.866 ----- -1.271 1.585 0.630 RESID 51 (T): -0.581 -0.307 ----- -0.461 -1.068 -0.188 RESID 52 (P): ----- 0.126 ----- 0.329 0.387 ----- RESID 53 (A): ----- -0.120 ----- 0.783 -0.771 ----- RESID 54 (S): -5.987 -0.045 ----- -1.046 0.044 -0.389 RESID 55 (S): -0.916 0.069 ----- -0.915 0.087 0.149 RESID 56 (E): 0.458 0.036 ----- -0.704 -0.474 0.210 RESID 57 (K): 0.729 -0.254 ----- 0.585 0.754 0.550 RESID 58 (M): -0.906 -0.422 ----- -0.114 1.470 -0.028 RESID 59 (M): 0.863 0.660 ----- -0.289 1.521 -0.821 RESID 60 (L): -0.466 0.850 ----- -1.394 0.915 -0.263 RESID 61 (R): -0.291 -0.069 ----- 0.064 -0.396 -2.918 RESID 62 (L): 2.553 0.211 ----- 0.151 -3.034 -0.086 RESID 63 (I): 1.735 -0.361 ----- 1.861 0.983 -0.069 RESID 64 (G): 0.779 ----- ----- 0.801 ----- 0.880 RESID 65 (K): -0.573 -0.158 ----- 0.621 0.764 0.117 RESID 66 (V): 2.041 -0.214 ----- 0.568 -0.158 0.438 RESID 67 (D): 3.439 0.318 ----- -2.467 0.047 -0.302 RESID 68 (E): 2.569 -0.293 ----- 0.736 -1.499 0.328 RESID 69 (S): 1.710 -0.296 ----- 1.439 0.574 0.104 RESID 70 (K): 2.731 0.055 ----- -1.052 -1.470 -0.096 RESID 71 (K): 2.892 0.317 ----- -0.928 1.636 -0.063 RESID 72 (R): -1.187 0.197 ----- -0.351 2.814 0.118 RESID 73 (K): -1.446 0.706 ----- -1.817 2.487 -0.247 RESID 74 (D): -0.590 0.010 ----- -0.214 -0.133 0.045 RESID 75 (N): -2.095 0.125 ----- 0.634 -0.615 0.180 RESID 76 (E): 0.236 0.253 ----- -0.576 0.808 -0.539 RESID 77 (G): -3.415 ----- ----- 0.486 ----- -0.091 RESID 78 (N): 2.072 0.121 ----- -0.508 0.599 0.415 RESID 79 (E): 2.596 -0.141 ----- 1.022 -0.060 0.275 RESID 80 (V): 5.953 0.096 ----- -0.208 0.862 0.614 RESID 81 (V): 4.225 0.284 ----- -1.613 0.845 0.089 RESID 82 (P): ----- -0.100 ----- 0.412 2.803 ----- RESID 83 (K): 2.297 0.562 ----- -3.406 2.469 0.162 RESID 84 (P): ----- -0.171 ----- -0.064 0.397 ----- RESID 85 (Q): 3.103 -0.307 ----- 0.902 -2.361 -0.088 RESID 86 (R): -2.283 -0.094 ----- -0.927 0.011 -0.076 RESID 87 (H): -4.085 -0.365 ----- -0.724 -0.163 -0.572 RESID 88 (M): 6.721 -0.165 ----- 0.004 1.260 0.122 RESID 89 (F): -0.125 0.087 ----- -0.097 2.139 -0.332 RESID 90 (S): 0.897 0.736 ----- -1.159 -0.035 -0.465 RESID 91 (F): 1.843 0.068 ----- -0.787 0.102 -0.110 RESID 92 (N): -2.705 0.265 ----- -1.046 -0.917 0.127 RESID 93 (N): -0.777 0.076 ----- 0.213 1.676 -1.206 RESID 94 (R): 5.826 -0.342 ----- 0.439 -0.253 0.514 RESID 95 (T): 0.116 -0.071 ----- -0.026 -0.729 0.062 RESID 96 (V): 1.344 0.056 ----- -0.376 1.267 -0.037 RESID 97 (M): -1.474 -1.023 ----- 1.740 1.173 -0.202 RESID 98 (D): -1.472 -0.058 ----- 0.440 -0.621 0.970 RESID 99 (N): 1.471 0.021 ----- -0.430 0.007 0.438 RESID 100 (I): 0.947 -0.072 ----- -1.172 -1.021 0.279 RESID 101 (K): 0.362 -0.243 ----- 0.582 0.508 1.496 RESID 102 (M): -1.690 0.083 ----- -0.526 -0.515 -0.159 RESID 103 (T): 1.093 -0.064 ----- -0.692 -0.534 -0.122 RESID 104 (L): -3.086 0.051 ----- -0.590 1.474 -0.099 RESID 105 (Q): 1.360 0.030 ----- -0.158 -0.025 0.589 RESID 106 (Q): -0.480 -0.051 ----- 0.074 -0.100 0.170 RESID 107 (I): -0.612 0.034 ----- 0.046 1.361 -0.242 RESID 108 (I): -1.114 0.024 ----- 0.592 0.406 0.673 RESID 109 (S): 0.636 0.132 ----- 0.345 -0.665 0.238 RESID 110 (R): 0.677 0.076 ----- 0.507 -0.190 -0.218 RESID 111 (Y): 2.404 0.195 ----- 1.194 0.454 0.121 RESID 112 (K): 1.133 0.180 ----- -1.591 0.159 0.298 RESID 113 (D): 2.429 -0.121 ----- -1.344 -1.537 0.036 RESID 114 (A): 2.157 -0.077 ----- 0.472 0.130 -0.104 DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 106 Average Difference: -0.114 +/- 2.980 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 117 Average Difference: -0.041 +/- 0.321 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: 1.423 ppm Count: 112 Average Difference: 0.241 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 1.267 ppm Count: 107 Average Difference: -0.293 +/- 1.238 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 106 Average Difference: -0.046 +/- 0.539 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.343 0.328 RESID 3 (H): CA 56.018 56.018 56.353 -0.335 RESID 3 (H): CB 31.012 31.012 29.158 1.854 RESID 4 (S): N 113.582 113.582 115.748 -2.166 RESID 4 (S): HA 5.476 5.476 5.351 0.125 RESID 4 (S): CA 56.911 56.911 57.452 -0.541 RESID 4 (S): CB 66.007 66.007 66.643 -0.636 RESID 4 (S): H 7.846 7.846 8.145 -0.299 RESID 5 (G): N 106.287 106.287 107.611 -1.324 RESID 5 (G): CA 45.598 45.598 45.456 0.142 RESID 5 (G): H 8.370 8.370 8.534 -0.164 RESID 6 (A): N 125.234 125.234 124.948 0.286 RESID 6 (A): HA 4.944 4.944 4.579 0.365 RESID 6 (A): CA 52.724 52.724 52.663 0.061 RESID 6 (A): CB 19.191 19.191 19.111 0.080 RESID 6 (A): H 8.641 8.641 8.600 0.041 RESID 7 (A): N 120.006 120.006 126.901 -6.895 RESID 7 (A): HA 4.646 4.646 4.817 -0.171 RESID 7 (A): CA 51.586 51.586 50.076 1.510 RESID 7 (A): CB 23.812 23.812 22.380 1.432 RESID 7 (A): H 8.383 8.383 8.504 -0.120 RESID 8 (I): N 125.510 125.510 122.513 2.997 RESID 8 (I): HA 4.983 4.983 5.342 -0.359 RESID 8 (I): CA 60.045 60.045 60.128 -0.083 RESID 8 (I): CB 39.721 39.721 39.579 0.142 RESID 8 (I): H 9.350 9.350 8.703 0.647 RESID 9 (F): N 129.603 129.603 127.215 2.388 RESID 9 (F): HA 4.285 4.285 4.591 -0.306 RESID 9 (F): CA 56.230 56.230 56.059 0.171 RESID 9 (F): CB 39.649 39.649 42.065 -2.416 RESID 9 (F): H 8.451 8.451 8.163 0.288 RESID 10 (E): N 126.293 126.293 126.643 -0.350 RESID 10 (E): HA 3.170 3.170 3.672 -0.502 RESID 10 (E): CA 56.764 56.764 56.882 -0.118 RESID 10 (E): CB 26.641 26.641 28.736 -2.095 RESID 10 (E): H 8.689 8.689 8.410 0.279 RESID 11 (K): N 104.794 104.794 115.038 -10.244 RESID 11 (K): HA 3.397 3.397 4.031 -0.634 RESID 11 (K): CA 58.589 58.589 56.995 1.593 RESID 11 (K): CB 30.213 30.213 31.291 -1.078 RESID 11 (K): H 7.878 7.878 8.264 -0.386 RESID 12 (V): N 123.788 123.788 117.684 6.104 RESID 12 (V): HA 4.410 4.410 4.434 -0.024 RESID 12 (V): CA 61.803 61.803 61.138 0.665 RESID 12 (V): CB 34.310 34.310 35.070 -0.760 RESID 12 (V): H 7.923 7.923 7.630 0.293 RESID 13 (S): N 121.865 121.865 120.576 1.289 RESID 13 (S): HA 4.618 4.618 4.892 -0.274 RESID 13 (S): CA 59.724 59.724 57.607 2.117 RESID 13 (S): CB 63.709 63.709 63.675 0.034 RESID 13 (S): H 8.880 8.880 8.885 -0.005 RESID 14 (G): N 113.235 113.235 111.890 1.345 RESID 14 (G): CA 46.397 46.397 44.878 1.519 RESID 14 (G): H 8.283 8.283 8.182 0.101 RESID 15 (I): N 123.254 123.254 119.444 3.810 RESID 15 (I): HA 4.807 4.807 4.509 0.298 RESID 15 (I): CA 59.373 59.373 58.438 0.935 RESID 15 (I): CB 41.731 41.731 39.510 2.221 RESID 15 (I): H 8.305 8.305 8.822 -0.517 RESID 16 (I): N 128.582 128.582 127.625 0.957 RESID 16 (I): HA 4.966 4.966 4.847 0.119 RESID 16 (I): CA 59.827 59.827 59.690 0.137 RESID 16 (I): CB 41.896 41.896 41.170 0.725 RESID 16 (I): H 9.425 9.425 8.688 0.737 RESID 17 (A): N 128.450 128.450 131.318 -2.868 RESID 17 (A): HA 5.092 5.092 5.148 -0.056 RESID 17 (A): CA 51.225 51.225 49.745 1.480 RESID 17 (A): CB 22.309 22.309 21.748 0.561 RESID 17 (A): H 8.969 8.969 9.211 -0.242 RESID 18 (I): N 122.347 122.347 123.691 -1.344 RESID 18 (I): HA 4.573 4.573 4.393 0.180 RESID 18 (I): CA 60.692 60.692 60.943 -0.251 RESID 18 (I): CB 39.160 39.160 38.979 0.181 RESID 18 (I): H 8.663 8.663 7.861 0.802 RESID 19 (N): N 128.337 128.337 126.122 2.215 RESID 19 (N): HA 5.065 5.065 4.931 0.134 RESID 19 (N): CA 51.685 51.685 52.917 -1.232 RESID 19 (N): CB 39.666 39.666 39.431 0.235 RESID 19 (N): H 9.375 9.375 9.058 0.317 RESID 20 (E): N 121.680 121.680 122.535 -0.855 RESID 20 (E): HA 4.692 4.692 4.311 0.381 RESID 20 (E): CA 55.920 55.920 57.803 -1.883 RESID 20 (E): CB 30.883 30.883 30.308 0.575 RESID 20 (E): H 9.037 9.037 8.508 0.529 RESID 21 (D): N 121.002 121.002 120.200 0.802 RESID 21 (D): HA 4.608 4.608 4.397 0.211 RESID 21 (D): CA 55.496 55.496 56.458 -0.962 RESID 21 (D): CB 40.690 40.690 41.007 -0.317 RESID 21 (D): H 8.715 8.715 8.359 0.356 RESID 22 (V): N 113.093 113.093 117.806 -4.713 RESID 22 (V): HA 4.311 4.311 4.183 0.128 RESID 22 (V): CA 59.108 59.108 60.648 -1.540 RESID 22 (V): CB 34.034 34.034 33.645 0.389 RESID 22 (V): H 6.833 6.833 7.444 -0.611 RESID 23 (S): N 114.961 114.961 123.973 -9.012 RESID 23 (S): HA 4.730 4.730 4.362 0.368 RESID 23 (S): CA 53.648 53.648 61.943 -8.295 RESID 23 (S): CB 64.924 64.924 61.869 3.055 RESID 23 (S): H 8.044 8.044 8.711 -0.667 RESID 24 (P): HA 4.756 4.756 4.005 0.751 RESID 24 (P): CA 62.854 62.854 63.999 -1.145 RESID 24 (P): CB 34.798 34.798 31.656 3.142 RESID 25 (A): N 120.374 120.374 115.777 4.597 RESID 25 (A): HA 4.504 4.504 4.220 0.284 RESID 25 (A): CA 52.535 52.535 52.472 0.063 RESID 25 (A): CB 20.714 20.714 18.576 2.138 RESID 25 (A): H 7.955 7.955 7.711 0.244 RESID 26 (E): N 115.442 115.442 123.254 -7.812 RESID 26 (E): HA 5.034 5.034 4.995 0.039 RESID 26 (E): CA 54.061 54.061 54.701 -0.640 RESID 26 (E): CB 34.528 34.528 33.810 0.718 RESID 26 (E): H 7.847 7.847 8.186 -0.339 RESID 27 (L): N 124.501 124.501 125.719 -1.218 RESID 27 (L): HA 5.021 5.021 4.861 0.160 RESID 27 (L): CA 53.585 53.585 53.378 0.207 RESID 27 (L): CB 45.727 45.727 43.211 2.516 RESID 27 (L): H 8.878 8.878 9.145 -0.267 RESID 28 (T): N 121.690 121.690 124.258 -2.568 RESID 28 (T): HA 5.200 5.200 5.069 0.131 RESID 28 (T): CA 61.259 61.259 61.870 -0.611 RESID 28 (T): CB 71.693 71.693 70.248 1.445 RESID 28 (T): H 9.264 9.264 9.238 0.026 RESID 29 (W): N 129.692 129.692 127.796 1.896 RESID 29 (W): HA 5.417 5.417 5.366 0.051 RESID 29 (W): CA 55.805 55.805 56.076 -0.271 RESID 29 (W): CB 32.181 32.181 32.521 -0.340 RESID 29 (W): H 9.429 9.429 8.928 0.501 RESID 30 (R): N 126.426 126.426 127.881 -1.455 RESID 30 (R): HA 4.813 4.813 4.750 0.063 RESID 30 (R): CA 53.349 53.349 53.511 -0.162 RESID 30 (R): CB 33.832 33.832 32.649 1.183 RESID 30 (R): H 7.602 7.602 9.012 -1.410 RESID 31 (S): N 118.496 118.496 119.281 -0.785 RESID 31 (S): HA 4.108 4.108 4.057 0.051 RESID 31 (S): CA 57.777 57.777 58.639 -0.862 RESID 31 (S): CB 64.221 64.221 63.958 0.263 RESID 31 (S): H 8.089 8.089 8.250 -0.161 RESID 32 (T): N 119.210 119.210 113.708 5.502 RESID 32 (T): HA 3.855 3.855 4.000 -0.145 RESID 32 (T): CA 66.281 66.281 65.110 1.171 RESID 32 (T): CB 68.554 68.554 68.701 -0.147 RESID 32 (T): H 8.542 8.542 8.872 -0.330 RESID 33 (D): N 117.365 117.365 120.924 -3.559 RESID 33 (D): HA 4.614 4.614 4.648 -0.034 RESID 33 (D): CA 54.460 54.460 54.615 -0.156 RESID 33 (D): CB 41.103 41.103 41.121 -0.018 RESID 33 (D): H 8.220 8.220 8.330 -0.110 RESID 34 (G): N 107.685 107.685 106.500 1.185 RESID 34 (G): CA 45.622 45.622 45.315 0.307 RESID 34 (G): H 8.254 8.254 7.552 0.702 RESID 35 (D): N 118.050 118.050 120.052 -2.002 RESID 35 (D): HA 4.509 4.509 4.742 -0.233 RESID 35 (D): CA 54.826 54.826 55.594 -0.768 RESID 35 (D): CB 41.168 41.168 42.587 -1.419 RESID 35 (D): H 8.257 8.257 8.661 -0.404 RESID 36 (K): N 120.447 120.447 120.644 -0.197 RESID 36 (K): HA 4.813 4.813 4.665 0.148 RESID 36 (K): CA 55.533 55.533 55.773 -0.240 RESID 36 (K): CB 35.789 35.789 34.560 1.228 RESID 36 (K): H 7.757 7.757 7.901 -0.144 RESID 37 (V): N 121.785 121.785 123.702 -1.917 RESID 37 (V): HA 5.272 5.272 5.065 0.207 RESID 37 (V): CA 60.276 60.276 60.515 -0.239 RESID 37 (V): CB 35.955 35.955 34.824 1.131 RESID 37 (V): H 8.535 8.535 8.461 0.074 RESID 38 (H): N 126.415 126.415 126.812 -0.397 RESID 38 (H): HA 5.047 5.047 5.046 0.001 RESID 38 (H): CA 56.077 56.077 55.607 0.470 RESID 38 (H): CB 34.269 34.269 33.906 0.363 RESID 38 (H): H 9.656 9.656 8.834 0.822 RESID 39 (T): N 124.285 124.285 119.773 4.512 RESID 39 (T): HA 5.138 5.138 4.985 0.153 RESID 39 (T): CA 61.509 61.509 61.077 0.432 RESID 39 (T): CB 71.004 71.004 70.551 0.453 RESID 39 (T): H 8.349 8.349 7.636 0.713 RESID 40 (V): N 126.093 126.093 125.334 0.759 RESID 40 (V): HA 3.906 3.906 4.476 -0.570 RESID 40 (V): CA 60.445 60.445 60.751 -0.306 RESID 40 (V): CB 34.403 34.403 36.002 -1.599 RESID 40 (V): H 9.368 9.368 8.685 0.683 RESID 41 (V): N 130.582 130.582 129.579 1.003 RESID 41 (V): HA 3.973 3.973 4.012 -0.039 RESID 41 (V): CA 63.777 63.777 63.796 -0.019 RESID 41 (V): CB 30.955 30.955 31.075 -0.120 RESID 41 (V): H 9.031 9.031 8.743 0.288 RESID 42 (L): N 130.805 130.805 130.570 0.235 RESID 42 (L): HA 3.933 3.933 4.077 -0.144 RESID 42 (L): CA 58.672 58.672 57.602 1.070 RESID 42 (L): CB 40.971 40.971 41.305 -0.334 RESID 42 (L): H 9.178 9.178 9.205 -0.027 RESID 43 (S): N 109.190 109.190 114.538 -5.348 RESID 43 (S): HA 3.913 3.913 4.220 -0.307 RESID 43 (S): CA 59.401 59.401 61.419 -2.018 RESID 43 (S): CB 61.407 61.407 62.920 -1.513 RESID 43 (S): H 6.954 6.954 7.969 -1.015 RESID 44 (T): N 110.305 110.305 113.509 -3.204 RESID 44 (T): HA 4.508 4.508 4.152 0.356 RESID 44 (T): CA 62.173 62.173 64.111 -1.938 RESID 44 (T): CB 69.990 69.990 68.788 1.202 RESID 44 (T): H 7.640 7.640 7.533 0.107 RESID 45 (I): N 120.886 120.886 121.428 -0.542 RESID 45 (I): HA 4.307 4.307 3.890 0.417 RESID 45 (I): CA 57.892 57.892 61.766 -3.874 RESID 45 (I): CB 36.526 36.526 37.186 -0.660 RESID 45 (I): H 7.100 7.100 7.604 -0.504 RESID 46 (D): N 126.383 126.383 123.052 3.331 RESID 46 (D): HA 4.690 4.690 4.743 -0.053 RESID 46 (D): CA 54.787 54.787 55.083 -0.296 RESID 46 (D): CB 44.737 44.737 44.392 0.345 RESID 46 (D): H 9.315 9.315 9.074 0.241 RESID 47 (K): N 112.478 112.478 116.621 -4.143 RESID 47 (K): HA 4.720 4.720 4.695 0.025 RESID 47 (K): CA 54.531 54.531 55.103 -0.572 RESID 47 (K): CB 36.758 36.758 35.493 1.265 RESID 47 (K): H 7.534 7.534 7.532 0.002 RESID 48 (L): N 123.049 123.049 120.315 2.734 RESID 48 (L): HA 5.150 5.150 4.619 0.531 RESID 48 (L): CA 53.196 53.196 54.823 -1.627 RESID 48 (L): CB 44.860 44.860 44.556 0.304 RESID 48 (L): H 8.743 8.743 8.311 0.432 RESID 49 (Q): N 123.258 123.258 121.032 2.226 RESID 49 (Q): HA 5.004 5.004 4.614 0.390 RESID 49 (Q): CA 53.594 53.594 55.507 -1.913 RESID 49 (Q): CB 33.068 33.068 33.694 -0.626 RESID 49 (Q): H 9.240 9.240 8.327 0.913 RESID 50 (A): N 123.940 123.940 125.071 -1.131 RESID 50 (A): HA 5.712 5.712 4.733 0.979 RESID 50 (A): CA 50.008 50.008 50.947 -0.939 RESID 50 (A): CB 23.657 23.657 22.239 1.418 RESID 50 (A): H 8.961 8.961 8.285 0.676 RESID 51 (T): N 113.385 113.385 114.628 -1.243 RESID 51 (T): HA 4.400 4.400 4.624 -0.224 RESID 51 (T): CA 59.398 59.398 60.138 -0.740 RESID 51 (T): CB 68.031 68.031 68.850 -0.819 RESID 51 (T): H 8.278 8.278 8.401 -0.123 RESID 52 (P): HA 4.613 4.613 4.452 0.161 RESID 52 (P): CA 62.500 62.500 62.430 0.070 RESID 52 (P): CB 32.600 32.600 32.180 0.420 RESID 53 (A): HA 4.044 4.044 4.094 -0.050 RESID 53 (A): CA 54.894 54.894 54.355 0.539 RESID 53 (A): CB 18.087 18.087 18.758 -0.671 RESID 54 (S): N 106.351 106.351 112.556 -6.205 RESID 54 (S): HA 4.249 4.249 4.328 -0.079 RESID 54 (S): CA 58.090 58.090 59.641 -1.551 RESID 54 (S): CB 63.085 63.085 63.214 -0.129 RESID 54 (S): H 7.652 7.652 8.163 -0.511 RESID 55 (S): N 116.965 116.965 116.140 0.825 RESID 55 (S): HA 4.481 4.481 4.341 0.140 RESID 55 (S): CA 57.450 57.450 58.519 -1.069 RESID 55 (S): CB 64.152 64.152 64.502 -0.350 RESID 55 (S): H 7.621 7.621 7.549 0.072 RESID 56 (E): N 125.504 125.504 121.320 4.184 RESID 56 (E): HA 4.165 4.165 4.232 -0.067 RESID 56 (E): CA 57.790 57.790 57.900 -0.110 RESID 56 (E): CB 29.380 29.380 29.884 -0.504 RESID 56 (E): H 8.900 8.900 8.777 0.123 RESID 57 (K): N 118.852 118.852 118.882 -0.030 RESID 57 (K): HA 4.271 4.271 4.387 -0.116 RESID 57 (K): CA 55.301 55.301 55.564 -0.263 RESID 57 (K): CB 33.406 33.406 32.362 1.044 RESID 57 (K): H 8.046 8.046 7.985 0.061 RESID 58 (M): N 124.569 124.569 125.979 -1.410 RESID 58 (M): HA 4.298 4.298 4.804 -0.506 RESID 58 (M): CA 55.097 55.097 55.196 -0.099 RESID 58 (M): CB 34.898 34.898 33.380 1.518 RESID 58 (M): H 8.828 8.828 9.030 -0.202 RESID 59 (M): N 120.987 120.987 120.557 0.430 RESID 59 (M): HA 5.770 5.770 5.171 0.599 RESID 59 (M): CA 54.710 54.710 55.159 -0.449 RESID 59 (M): CB 39.417 39.417 38.379 1.038 RESID 59 (M): H 8.373 8.373 8.171 0.202 RESID 60 (L): N 118.365 118.365 119.230 -0.865 RESID 60 (L): HA 5.601 5.601 4.795 0.806 RESID 60 (L): CA 52.986 52.986 54.877 -1.891 RESID 60 (L): CB 47.341 47.341 46.294 1.048 RESID 60 (L): H 9.029 9.029 9.138 -0.109 RESID 61 (R): N 121.269 121.269 125.240 -3.971 RESID 61 (R): HA 5.443 5.443 4.945 0.498 RESID 61 (R): CA 54.634 54.634 54.431 0.202 RESID 61 (R): CB 34.722 34.722 32.177 2.545 RESID 61 (R): H 6.284 6.284 9.015 -2.731 RESID 62 (L): N 126.662 126.662 128.032 -1.370 RESID 62 (L): HA 5.045 5.045 4.506 0.539 RESID 62 (L): CA 54.249 54.249 54.907 -0.658 RESID 62 (L): CB 43.062 43.062 44.821 -1.759 RESID 62 (L): H 9.255 9.255 9.058 0.197 RESID 63 (I): N 123.421 123.421 122.042 1.379 RESID 63 (I): HA 4.605 4.605 4.574 0.031 RESID 63 (I): CA 59.838 59.838 58.347 1.491 RESID 63 (I): CB 38.721 38.721 39.531 -0.810 RESID 63 (I): H 8.938 8.938 8.514 0.424 RESID 64 (G): N 115.528 115.528 112.864 2.664 RESID 64 (G): CA 45.584 45.584 43.611 1.973 RESID 64 (G): H 9.326 9.326 8.617 0.709 RESID 65 (K): N 119.432 119.432 120.809 -1.377 RESID 65 (K): HA 4.289 4.289 4.573 -0.284 RESID 65 (K): CA 56.602 56.602 56.529 0.073 RESID 65 (K): CB 34.433 34.433 34.148 0.285 RESID 65 (K): H 8.347 8.347 8.255 0.092 RESID 66 (V): N 122.174 122.174 120.939 1.235 RESID 66 (V): HA 4.082 4.082 4.030 0.052 RESID 66 (V): CA 62.229 62.229 63.200 -0.971 RESID 66 (V): CB 33.298 33.298 32.593 0.705 RESID 66 (V): H 8.627 8.627 8.589 0.038 RESID 67 (D): N 125.488 125.488 123.189 2.299 RESID 67 (D): HA 4.708 4.708 4.807 -0.099 RESID 67 (D): CA 53.107 53.107 54.146 -1.039 RESID 67 (D): CB 40.988 40.988 43.036 -2.048 RESID 67 (D): H 8.450 8.450 8.475 -0.025 RESID 68 (E): N 124.482 124.482 122.616 1.866 RESID 68 (E): HA 4.103 4.103 4.507 -0.404 RESID 68 (E): CA 57.718 57.718 56.227 1.491 RESID 68 (E): CB 29.619 29.619 29.917 -0.298 RESID 68 (E): H 8.748 8.748 8.455 0.293 RESID 69 (S): N 115.608 115.608 113.728 1.880 RESID 69 (S): HA 4.321 4.321 4.641 -0.320 RESID 69 (S): CA 60.088 60.088 58.085 2.003 RESID 69 (S): CB 63.235 63.235 63.758 -0.523 RESID 69 (S): H 8.488 8.488 7.966 0.521 RESID 70 (K): N 121.729 121.729 121.705 0.024 RESID 70 (K): HA 4.400 4.400 4.480 -0.080 RESID 70 (K): CA 55.358 55.358 56.339 -0.981 RESID 70 (K): CB 32.498 32.498 33.808 -1.310 RESID 70 (K): H 7.698 7.698 7.985 -0.287 RESID 71 (K): N 121.014 121.014 118.113 2.901 RESID 71 (K): HA 4.389 4.389 3.919 0.470 RESID 71 (K): CA 56.609 56.609 57.153 -0.544 RESID 71 (K): CB 33.261 33.261 33.272 -0.011 RESID 71 (K): H 7.754 7.754 8.396 -0.642 RESID 72 (R): N 122.136 122.136 120.166 1.970 RESID 72 (R): HA 4.576 4.576 4.361 0.215 RESID 72 (R): CA 55.033 55.033 56.329 -1.296 RESID 72 (R): CB 32.195 32.195 30.864 1.331 RESID 72 (R): H 8.400 8.400 8.284 0.116 RESID 73 (K): N 121.365 121.365 122.623 -1.258 RESID 73 (K): HA 4.881 4.881 4.109 0.772 RESID 73 (K): CA 55.369 55.369 57.377 -2.008 RESID 73 (K): CB 34.567 34.567 31.748 2.819 RESID 73 (K): H 8.399 8.399 8.561 -0.162 RESID 74 (D): N 122.006 122.006 124.981 -2.975 RESID 74 (D): HA 4.640 4.640 4.591 0.049 RESID 74 (D): CA 52.882 52.882 55.762 -2.880 RESID 74 (D): CB 40.407 40.407 41.510 -1.103 RESID 74 (D): H 8.570 8.570 8.696 -0.126 RESID 75 (N): N 116.314 116.314 117.065 -0.751 RESID 75 (N): HA 4.541 4.541 4.770 -0.229 RESID 75 (N): CA 54.798 54.798 53.710 1.088 RESID 75 (N): CB 38.242 38.242 40.719 -2.477 RESID 75 (N): H 8.417 8.417 8.438 -0.021 RESID 76 (E): N 119.074 119.074 118.188 0.886 RESID 76 (E): HA 4.372 4.372 4.506 -0.134 RESID 76 (E): CA 56.163 56.163 56.446 -0.283 RESID 76 (E): CB 30.203 30.203 30.942 -0.739 RESID 76 (E): H 8.166 8.166 8.149 0.017 RESID 77 (G): N 107.105 107.105 111.043 -3.938 RESID 77 (G): CA 45.278 45.278 44.544 0.734 RESID 77 (G): H 8.115 8.115 8.457 -0.342 RESID 78 (N): N 119.847 119.847 118.334 1.513 RESID 78 (N): HA 4.741 4.741 4.750 -0.009 RESID 78 (N): CA 52.832 52.832 52.663 0.169 RESID 78 (N): CB 39.118 39.118 40.687 -1.569 RESID 78 (N): H 8.545 8.545 8.119 0.426 RESID 79 (E): N 121.696 121.696 123.630 -1.934 RESID 79 (E): HA 4.459 4.459 4.334 0.125 RESID 79 (E): CA 56.747 56.747 56.300 0.447 RESID 79 (E): CB 30.605 30.605 30.088 0.517 RESID 79 (E): H 8.681 8.681 8.586 0.095 RESID 80 (V): N 123.885 123.885 125.456 -1.571 RESID 80 (V): HA 4.238 4.238 4.288 -0.050 RESID 80 (V): CA 61.531 61.531 60.877 0.654 RESID 80 (V): CB 33.500 33.500 32.865 0.635 RESID 80 (V): H 8.551 8.551 8.187 0.364 RESID 81 (V): N 126.595 126.595 125.875 0.720 RESID 81 (V): HA 4.419 4.419 4.451 -0.032 RESID 81 (V): CA 59.529 59.529 58.314 1.215 RESID 81 (V): CB 32.822 32.822 33.434 -0.612 RESID 81 (V): H 8.397 8.397 8.454 -0.057 RESID 82 (P): HA 4.421 4.421 4.577 -0.156 RESID 82 (P): CA 62.661 62.661 62.417 0.244 RESID 82 (P): CB 32.336 32.336 29.882 2.454 RESID 83 (K): N 121.854 121.854 120.819 1.035 RESID 83 (K): HA 4.562 4.562 4.682 -0.120 RESID 83 (K): CA 53.596 53.596 52.946 0.650 RESID 83 (K): CB 32.408 32.408 32.430 -0.022 RESID 83 (K): H 8.309 8.309 8.088 0.221 RESID 84 (P): HA 4.303 4.303 4.416 -0.113 RESID 84 (P): CA 62.543 62.543 62.505 0.038 RESID 84 (P): CB 32.729 32.729 32.301 0.428 RESID 85 (Q): N 121.286 121.286 123.681 -2.395 RESID 85 (Q): HA 4.143 4.143 4.048 0.095 RESID 85 (Q): CA 56.055 56.055 57.661 -1.606 RESID 85 (Q): CB 29.738 29.738 29.797 -0.059 RESID 85 (Q): H 8.461 8.461 8.156 0.305 RESID 86 (R): N 120.981 120.981 118.413 2.568 RESID 86 (R): HA 5.167 5.167 4.725 0.442 RESID 86 (R): CA 54.514 54.514 56.163 -1.649 RESID 86 (R): CB 33.327 33.327 32.197 1.129 RESID 86 (R): H 8.247 8.247 8.205 0.042 RESID 87 (H): N 120.562 120.562 123.400 -2.838 RESID 87 (H): HA 4.724 4.724 4.991 -0.267 RESID 87 (H): CA 54.106 54.106 54.529 -0.423 RESID 87 (H): CB 33.449 33.449 32.460 0.989 RESID 87 (H): H 8.613 8.613 8.863 -0.250 RESID 88 (M): N 126.389 126.389 120.506 5.883 RESID 88 (M): HA 5.284 5.284 5.093 0.191 RESID 88 (M): CA 54.720 54.720 54.372 0.348 RESID 88 (M): CB 36.014 36.014 35.320 0.694 RESID 88 (M): H 8.732 8.732 8.511 0.221 RESID 89 (F): N 122.260 122.260 119.506 2.754 RESID 89 (F): HA 5.192 5.192 4.979 0.213 RESID 89 (F): CA 56.246 56.246 56.952 -0.706 RESID 89 (F): CB 44.171 44.171 43.030 1.141 RESID 89 (F): H 9.005 9.005 9.214 -0.209 RESID 90 (S): N 115.889 115.889 114.390 1.499 RESID 90 (S): HA 5.637 5.637 4.856 0.781 RESID 90 (S): CA 56.750 56.750 57.875 -1.125 RESID 90 (S): CB 64.977 64.977 64.917 0.060 RESID 90 (S): H 8.652 8.652 9.047 -0.395 RESID 91 (F): N 120.746 120.746 119.318 1.428 RESID 91 (F): HA 4.879 4.879 4.748 0.131 RESID 91 (F): CA 57.418 57.418 58.211 -0.793 RESID 91 (F): CB 43.524 43.524 42.694 0.830 RESID 91 (F): H 8.970 8.970 8.089 0.881 RESID 92 (N): N 115.909 115.909 116.917 -1.008 RESID 92 (N): HA 5.091 5.091 4.949 0.142 RESID 92 (N): CA 52.517 52.517 53.202 -0.685 RESID 92 (N): CB 39.934 39.934 40.180 -0.246 RESID 92 (N): H 9.113 9.113 9.013 0.100 RESID 93 (N): N 118.503 118.503 118.195 0.308 RESID 93 (N): HA 4.900 4.900 4.865 0.035 RESID 93 (N): CA 53.078 53.078 52.747 0.331 RESID 93 (N): CB 41.874 41.874 40.880 0.994 RESID 93 (N): H 7.266 7.266 8.002 -0.736 RESID 94 (R): N 130.177 130.177 123.175 7.002 RESID 94 (R): HA 3.857 3.857 4.298 -0.441 RESID 94 (R): CA 59.154 59.154 58.343 0.811 RESID 94 (R): CB 30.101 30.101 30.467 -0.366 RESID 94 (R): H 9.309 9.309 8.915 0.394 RESID 95 (T): N 115.564 115.564 116.262 -0.698 RESID 95 (T): HA 4.008 4.008 4.133 -0.125 RESID 95 (T): CA 66.418 66.418 66.072 0.346 RESID 95 (T): CB 67.841 67.841 68.827 -0.986 RESID 95 (T): H 7.970 7.970 7.844 0.126 RESID 96 (V): N 121.776 121.776 121.224 0.552 RESID 96 (V): HA 3.777 3.777 3.716 0.061 RESID 96 (V): CA 66.018 66.018 66.193 -0.175 RESID 96 (V): CB 32.273 32.273 30.841 1.432 RESID 96 (V): H 7.585 7.585 7.688 -0.103 RESID 97 (M): N 117.500 117.500 118.611 -1.111 RESID 97 (M): HA 2.353 2.353 3.540 -1.187 RESID 97 (M): CA 59.703 59.703 58.597 1.106 RESID 97 (M): CB 32.302 32.302 31.505 0.797 RESID 97 (M): H 7.324 7.324 7.558 -0.234 RESID 98 (D): N 118.161 118.161 119.789 -1.628 RESID 98 (D): HA 4.281 4.281 4.371 -0.090 RESID 98 (D): CA 57.434 57.434 57.517 -0.083 RESID 98 (D): CB 39.964 39.964 40.422 -0.458 RESID 98 (D): H 8.705 8.705 7.681 1.024 RESID 99 (N): N 120.218 120.218 118.839 1.379 RESID 99 (N): HA 4.451 4.451 4.446 0.005 RESID 99 (N): CA 55.838 55.838 56.173 -0.335 RESID 99 (N): CB 38.401 38.401 38.586 -0.185 RESID 99 (N): H 8.094 8.094 7.663 0.431 RESID 100 (I): N 121.139 121.139 120.273 0.866 RESID 100 (I): HA 3.635 3.635 3.653 -0.018 RESID 100 (I): CA 62.888 62.888 64.073 -1.185 RESID 100 (I): CB 35.731 35.731 36.840 -1.109 RESID 100 (I): H 8.035 8.035 7.889 0.146 RESID 101 (K): N 120.778 120.778 120.147 0.631 RESID 101 (K): HA 3.642 3.642 3.911 -0.269 RESID 101 (K): CA 60.381 60.381 59.742 0.639 RESID 101 (K): CB 32.801 32.801 32.332 0.469 RESID 101 (K): H 8.911 8.911 7.477 1.434 RESID 102 (M): N 116.806 116.806 118.081 -1.275 RESID 102 (M): HA 4.183 4.183 4.111 0.073 RESID 102 (M): CA 58.598 58.598 59.118 -0.520 RESID 102 (M): CB 32.203 32.203 32.693 -0.490 RESID 102 (M): H 8.043 8.043 8.103 -0.060 RESID 103 (T): N 117.934 117.934 115.861 2.073 RESID 103 (T): HA 3.851 3.851 4.009 -0.158 RESID 103 (T): CA 66.460 66.460 66.665 -0.205 RESID 103 (T): CB 68.233 68.233 68.639 -0.406 RESID 103 (T): H 7.683 7.683 7.762 -0.079 RESID 104 (L): N 119.371 119.371 121.586 -2.215 RESID 104 (L): HA 3.872 3.872 4.084 -0.212 RESID 104 (L): CA 58.007 58.007 58.272 -0.265 RESID 104 (L): CB 42.997 42.997 41.727 1.270 RESID 104 (L): H 8.542 8.542 8.168 0.374 RESID 105 (Q): N 118.153 118.153 118.106 0.047 RESID 105 (Q): HA 3.907 3.907 3.988 -0.081 RESID 105 (Q): CA 59.305 59.305 59.190 0.115 RESID 105 (Q): CB 28.375 28.375 28.569 -0.194 RESID 105 (Q): H 8.726 8.726 8.293 0.433 RESID 106 (Q): N 118.162 118.162 118.750 -0.588 RESID 106 (Q): HA 4.052 4.052 4.109 -0.057 RESID 106 (Q): CA 58.747 58.747 58.554 0.193 RESID 106 (Q): CB 28.417 28.417 28.044 0.373 RESID 106 (Q): H 7.588 7.588 7.700 -0.112 RESID 107 (I): N 120.255 120.255 120.629 -0.374 RESID 107 (I): HA 3.461 3.461 3.563 -0.102 RESID 107 (I): CA 65.536 65.536 64.645 0.891 RESID 107 (I): CB 39.172 39.172 37.993 1.179 RESID 107 (I): H 7.816 7.816 7.226 0.590 RESID 108 (I): N 117.519 117.519 119.371 -1.852 RESID 108 (I): HA 3.789 3.789 3.777 0.012 RESID 108 (I): CA 65.619 65.619 64.723 0.896 RESID 108 (I): CB 38.319 38.319 37.880 0.439 RESID 108 (I): H 8.727 8.727 7.491 1.236 RESID 109 (S): N 114.275 114.275 113.982 0.293 RESID 109 (S): HA 4.204 4.204 4.126 0.078 RESID 109 (S): CA 61.715 61.715 61.658 0.057 RESID 109 (S): CB 62.696 62.696 63.082 -0.386 RESID 109 (S): H 7.836 7.836 7.877 -0.041 RESID 110 (R): N 121.119 121.119 120.317 0.802 RESID 110 (R): HA 4.114 4.114 4.051 0.063 RESID 110 (R): CA 58.274 58.274 58.878 -0.604 RESID 110 (R): CB 29.794 29.794 30.273 -0.479 RESID 110 (R): H 7.552 7.552 7.375 0.177 RESID 111 (Y): N 117.159 117.159 113.671 3.488 RESID 111 (Y): HA 4.771 4.771 4.631 0.140 RESID 111 (Y): CA 57.679 57.679 56.623 1.056 RESID 111 (Y): CB 37.584 37.584 37.358 0.225 RESID 111 (Y): H 7.455 7.455 7.166 0.289 RESID 112 (K): N 121.022 121.022 119.156 1.866 RESID 112 (K): HA 4.350 4.350 4.218 0.132 RESID 112 (K): CA 57.422 57.422 58.314 -0.892 RESID 112 (K): CB 32.969 32.969 32.548 0.421 RESID 112 (K): H 7.767 7.767 7.446 0.321 RESID 113 (D): N 120.691 120.691 118.501 2.190 RESID 113 (D): HA 4.622 4.622 4.728 -0.106 RESID 113 (D): CA 54.316 54.316 53.542 0.774 RESID 113 (D): CB 41.040 41.040 40.972 0.068 RESID 113 (D): H 8.284 8.284 8.183 0.101 RESID 114 (A): N 123.637 123.637 120.418 3.219 RESID 114 (A): HA 4.341 4.341 4.014 0.327 RESID 114 (A): CA 52.958 52.958 53.349 -0.391 RESID 114 (A): CB 18.898 18.898 17.416 1.482 RESID 114 (A): H 8.025 8.025 8.119 -0.094 N HA C CA CB H RESID 4 (S): -2.166 0.125 ----- -0.541 -0.636 -0.299 RESID 5 (G): -1.324 ----- ----- 0.142 ----- -0.164 RESID 6 (A): 0.286 0.365 ----- 0.061 0.080 0.041 RESID 7 (A): -6.895 -0.171 ----- 1.510 1.432 -0.120 RESID 8 (I): 2.997 -0.359 ----- -0.083 0.142 0.647 RESID 9 (F): 2.388 -0.306 ----- 0.171 -2.416 0.288 RESID 10 (E): -0.350 -0.502 ----- -0.118 -2.095 0.279 RESID 11 (K): -10.244 -0.634 ----- 1.593 -1.078 -0.386 RESID 12 (V): 6.104 -0.024 ----- 0.665 -0.760 0.293 RESID 13 (S): 1.289 -0.274 ----- 2.117 0.034 -0.005 RESID 14 (G): 1.345 ----- ----- 1.519 ----- 0.101 RESID 15 (I): 3.810 0.298 ----- 0.935 2.221 -0.517 RESID 16 (I): 0.957 0.119 ----- 0.137 0.725 0.737 RESID 17 (A): -2.868 -0.056 ----- 1.480 0.561 -0.242 RESID 18 (I): -1.344 0.180 ----- -0.251 0.181 0.802 RESID 19 (N): 2.215 0.134 ----- -1.232 0.235 0.317 RESID 20 (E): -0.855 0.381 ----- -1.883 0.575 0.529 RESID 21 (D): 0.802 0.211 ----- -0.962 -0.317 0.356 RESID 22 (V): -4.713 0.128 ----- -1.540 0.389 -0.611 RESID 23 (S): -9.012 0.368 ----- -8.295 3.055 -0.667 RESID 24 (P): ----- 0.751 ----- -1.145 3.142 ----- RESID 25 (A): 4.597 0.284 ----- 0.063 2.138 0.244 RESID 26 (E): -7.812 0.039 ----- -0.640 0.718 -0.339 RESID 27 (L): -1.218 0.160 ----- 0.207 2.516 -0.267 RESID 28 (T): -2.568 0.131 ----- -0.611 1.445 0.026 RESID 29 (W): 1.896 0.051 ----- -0.271 -0.340 0.501 RESID 30 (R): -1.455 0.063 ----- -0.162 1.183 -1.410 RESID 31 (S): -0.785 0.051 ----- -0.862 0.263 -0.161 RESID 32 (T): 5.502 -0.145 ----- 1.171 -0.147 -0.330 RESID 33 (D): -3.559 -0.034 ----- -0.156 -0.018 -0.110 RESID 34 (G): 1.185 ----- ----- 0.307 ----- 0.702 RESID 35 (D): -2.002 -0.233 ----- -0.768 -1.419 -0.404 RESID 36 (K): -0.197 0.148 ----- -0.240 1.228 -0.144 RESID 37 (V): -1.917 0.207 ----- -0.239 1.131 0.074 RESID 38 (H): -0.397 0.001 ----- 0.470 0.363 0.822 RESID 39 (T): 4.512 0.153 ----- 0.432 0.453 0.713 RESID 40 (V): 0.759 -0.570 ----- -0.306 -1.599 0.683 RESID 41 (V): 1.003 -0.039 ----- -0.019 -0.120 0.288 RESID 42 (L): 0.235 -0.144 ----- 1.070 -0.334 -0.027 RESID 43 (S): -5.348 -0.307 ----- -2.018 -1.513 -1.015 RESID 44 (T): -3.204 0.356 ----- -1.938 1.202 0.107 RESID 45 (I): -0.542 0.417 ----- -3.874 -0.660 -0.504 RESID 46 (D): 3.331 -0.053 ----- -0.296 0.345 0.241 RESID 47 (K): -4.143 0.025 ----- -0.572 1.265 0.002 RESID 48 (L): 2.734 0.531 ----- -1.627 0.304 0.432 RESID 49 (Q): 2.226 0.390 ----- -1.913 -0.626 0.913 RESID 50 (A): -1.131 0.979 ----- -0.939 1.418 0.676 RESID 51 (T): -1.243 -0.224 ----- -0.740 -0.819 -0.123 RESID 52 (P): ----- 0.161 ----- 0.070 0.420 ----- RESID 53 (A): ----- -0.050 ----- 0.539 -0.671 ----- RESID 54 (S): -6.205 -0.079 ----- -1.551 -0.129 -0.511 RESID 55 (S): 0.825 0.140 ----- -1.069 -0.350 0.072 RESID 56 (E): 4.184 -0.067 ----- -0.110 -0.504 0.123 RESID 57 (K): -0.030 -0.116 ----- -0.263 1.044 0.061 RESID 58 (M): -1.410 -0.506 ----- -0.099 1.518 -0.202 RESID 59 (M): 0.430 0.599 ----- -0.449 1.038 0.202 RESID 60 (L): -0.865 0.806 ----- -1.891 1.048 -0.109 RESID 61 (R): -3.971 0.498 ----- 0.202 2.545 -2.731 RESID 62 (L): -1.370 0.539 ----- -0.658 -1.759 0.197 RESID 63 (I): 1.379 0.031 ----- 1.491 -0.810 0.424 RESID 64 (G): 2.664 ----- ----- 1.973 ----- 0.709 RESID 65 (K): -1.377 -0.284 ----- 0.073 0.285 0.092 RESID 66 (V): 1.235 0.052 ----- -0.971 0.705 0.038 RESID 67 (D): 2.299 -0.099 ----- -1.039 -2.048 -0.025 RESID 68 (E): 1.866 -0.404 ----- 1.491 -0.298 0.293 RESID 69 (S): 1.880 -0.320 ----- 2.003 -0.523 0.521 RESID 70 (K): 0.024 -0.080 ----- -0.981 -1.310 -0.287 RESID 71 (K): 2.901 0.470 ----- -0.544 -0.011 -0.642 RESID 72 (R): 1.970 0.215 ----- -1.296 1.331 0.116 RESID 73 (K): -1.258 0.772 ----- -2.008 2.819 -0.162 RESID 74 (D): -2.975 0.049 ----- -2.880 -1.103 -0.126 RESID 75 (N): -0.751 -0.229 ----- 1.088 -2.477 -0.021 RESID 76 (E): 0.886 -0.134 ----- -0.283 -0.739 0.017 RESID 77 (G): -3.938 ----- ----- 0.734 ----- -0.342 RESID 78 (N): 1.513 -0.009 ----- 0.169 -1.569 0.426 RESID 79 (E): -1.934 0.125 ----- 0.447 0.517 0.095 RESID 80 (V): -1.571 -0.050 ----- 0.654 0.635 0.364 RESID 81 (V): 0.720 -0.032 ----- 1.215 -0.612 -0.057 RESID 82 (P): ----- -0.156 ----- 0.244 2.454 ----- RESID 83 (K): 1.035 -0.120 ----- 0.650 -0.022 0.221 RESID 84 (P): ----- -0.113 ----- 0.038 0.428 ----- RESID 85 (Q): -2.395 0.095 ----- -1.606 -0.059 0.305 RESID 86 (R): 2.568 0.442 ----- -1.649 1.129 0.042 RESID 87 (H): -2.838 -0.267 ----- -0.423 0.989 -0.250 RESID 88 (M): 5.883 0.191 ----- 0.348 0.694 0.221 RESID 89 (F): 2.754 0.213 ----- -0.706 1.141 -0.209 RESID 90 (S): 1.499 0.781 ----- -1.125 0.060 -0.395 RESID 91 (F): 1.428 0.131 ----- -0.793 0.830 0.881 RESID 92 (N): -1.008 0.142 ----- -0.685 -0.246 0.100 RESID 93 (N): 0.308 0.035 ----- 0.331 0.994 -0.736 RESID 94 (R): 7.002 -0.441 ----- 0.811 -0.366 0.394 RESID 95 (T): -0.698 -0.125 ----- 0.346 -0.986 0.126 RESID 96 (V): 0.552 0.061 ----- -0.175 1.432 -0.103 RESID 97 (M): -1.111 -1.187 ----- 1.106 0.797 -0.234 RESID 98 (D): -1.628 -0.090 ----- -0.083 -0.458 1.024 RESID 99 (N): 1.379 0.005 ----- -0.335 -0.185 0.431 RESID 100 (I): 0.866 -0.018 ----- -1.185 -1.109 0.146 RESID 101 (K): 0.631 -0.269 ----- 0.639 0.469 1.434 RESID 102 (M): -1.275 0.073 ----- -0.520 -0.490 -0.060 RESID 103 (T): 2.073 -0.158 ----- -0.205 -0.406 -0.079 RESID 104 (L): -2.215 -0.212 ----- -0.265 1.270 0.374 RESID 105 (Q): 0.047 -0.081 ----- 0.115 -0.194 0.433 RESID 106 (Q): -0.588 -0.057 ----- 0.193 0.373 -0.112 RESID 107 (I): -0.374 -0.102 ----- 0.891 1.179 0.590 RESID 108 (I): -1.852 0.012 ----- 0.896 0.439 1.236 RESID 109 (S): 0.293 0.078 ----- 0.057 -0.386 -0.041 RESID 110 (R): 0.802 0.063 ----- -0.604 -0.479 0.177 RESID 111 (Y): 3.488 0.140 ----- 1.056 0.225 0.289 RESID 112 (K): 1.866 0.132 ----- -0.892 0.421 0.321 RESID 113 (D): 2.190 -0.106 ----- 0.774 0.068 0.101 RESID 114 (A): 3.219 0.327 ----- -0.391 1.482 -0.094 DATA CS_STAT_INFO N RMS: 2.955 ppm Count: 106 Average Difference: 0.058 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 117 Average Difference: -0.038 +/- 0.322 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: 1.304 ppm Count: 112 Average Difference: 0.247 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 107 Average Difference: -0.245 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 106 Average Difference: -0.076 +/- 0.524 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.932 -0.261 RESID 3 (H): CA 56.018 56.018 54.962 1.056 RESID 3 (H): CB 31.012 31.012 29.536 1.476 RESID 4 (S): N 113.582 113.582 113.855 -0.273 RESID 4 (S): HA 5.476 5.476 5.178 0.298 RESID 4 (S): CA 56.911 56.911 57.484 -0.573 RESID 4 (S): CB 66.007 66.007 66.383 -0.376 RESID 4 (S): H 7.846 7.846 7.755 0.091 RESID 5 (G): N 106.287 106.287 108.309 -2.022 RESID 5 (G): CA 45.598 45.598 45.073 0.525 RESID 5 (G): H 8.370 8.370 8.409 -0.039 RESID 6 (A): N 125.234 125.234 125.796 -0.562 RESID 6 (A): HA 4.944 4.944 4.535 0.409 RESID 6 (A): CA 52.724 52.724 52.350 0.374 RESID 6 (A): CB 19.191 19.191 18.600 0.591 RESID 6 (A): H 8.641 8.641 8.625 0.016 RESID 7 (A): N 120.006 120.006 127.263 -7.257 RESID 7 (A): HA 4.646 4.646 4.401 0.245 RESID 7 (A): CA 51.586 51.586 49.476 2.110 RESID 7 (A): CB 23.812 23.812 21.670 2.142 RESID 7 (A): H 8.383 8.383 8.105 0.278 RESID 8 (I): N 125.510 125.510 121.992 3.518 RESID 8 (I): HA 4.983 4.983 5.290 -0.307 RESID 8 (I): CA 60.045 60.045 60.199 -0.154 RESID 8 (I): CB 39.721 39.721 39.642 0.079 RESID 8 (I): H 9.350 9.350 8.637 0.713 RESID 9 (F): N 129.603 129.603 126.528 3.075 RESID 9 (F): HA 4.285 4.285 4.484 -0.199 RESID 9 (F): CA 56.230 56.230 56.347 -0.117 RESID 9 (F): CB 39.649 39.649 41.465 -1.816 RESID 9 (F): H 8.451 8.451 8.390 0.061 RESID 10 (E): N 126.293 126.293 123.864 2.429 RESID 10 (E): HA 3.170 3.170 3.785 -0.615 RESID 10 (E): CA 56.764 56.764 56.960 -0.196 RESID 10 (E): CB 26.641 26.641 29.076 -2.435 RESID 10 (E): H 8.689 8.689 8.308 0.381 RESID 11 (K): N 104.794 104.794 115.052 -10.258 RESID 11 (K): HA 3.397 3.397 4.017 -0.620 RESID 11 (K): CA 58.589 58.589 56.989 1.600 RESID 11 (K): CB 30.213 30.213 31.420 -1.207 RESID 11 (K): H 7.878 7.878 8.293 -0.415 RESID 12 (V): N 123.788 123.788 117.892 5.896 RESID 12 (V): HA 4.410 4.410 4.322 0.088 RESID 12 (V): CA 61.803 61.803 61.125 0.678 RESID 12 (V): CB 34.310 34.310 34.718 -0.408 RESID 12 (V): H 7.923 7.923 7.616 0.307 RESID 13 (S): N 121.865 121.865 123.627 -1.762 RESID 13 (S): HA 4.618 4.618 4.754 -0.136 RESID 13 (S): CA 59.724 59.724 58.618 1.106 RESID 13 (S): CB 63.709 63.709 62.874 0.835 RESID 13 (S): H 8.880 8.880 9.072 -0.192 RESID 14 (G): N 113.235 113.235 112.143 1.092 RESID 14 (G): CA 46.397 46.397 44.300 2.097 RESID 14 (G): H 8.283 8.283 8.291 -0.008 RESID 15 (I): N 123.254 123.254 119.187 4.067 RESID 15 (I): HA 4.807 4.807 4.537 0.270 RESID 15 (I): CA 59.373 59.373 58.483 0.890 RESID 15 (I): CB 41.731 41.731 39.391 2.340 RESID 15 (I): H 8.305 8.305 8.855 -0.550 RESID 16 (I): N 128.582 128.582 126.932 1.650 RESID 16 (I): HA 4.966 4.966 5.175 -0.209 RESID 16 (I): CA 59.827 59.827 59.285 0.542 RESID 16 (I): CB 41.896 41.896 41.678 0.218 RESID 16 (I): H 9.425 9.425 8.720 0.705 RESID 17 (A): N 128.450 128.450 130.220 -1.770 RESID 17 (A): HA 5.092 5.092 5.214 -0.122 RESID 17 (A): CA 51.225 51.225 50.608 0.618 RESID 17 (A): CB 22.309 22.309 22.070 0.239 RESID 17 (A): H 8.969 8.969 9.257 -0.288 RESID 18 (I): N 122.347 122.347 124.249 -1.902 RESID 18 (I): HA 4.573 4.573 4.674 -0.101 RESID 18 (I): CA 60.692 60.692 60.778 -0.086 RESID 18 (I): CB 39.160 39.160 39.054 0.106 RESID 18 (I): H 8.663 8.663 7.950 0.713 RESID 19 (N): N 128.337 128.337 126.272 2.065 RESID 19 (N): HA 5.065 5.065 4.902 0.163 RESID 19 (N): CA 51.685 51.685 52.099 -0.414 RESID 19 (N): CB 39.666 39.666 39.625 0.041 RESID 19 (N): H 9.375 9.375 9.030 0.345 RESID 20 (E): N 121.680 121.680 124.216 -2.536 RESID 20 (E): HA 4.692 4.692 4.498 0.194 RESID 20 (E): CA 55.920 55.920 56.826 -0.906 RESID 20 (E): CB 30.883 30.883 29.671 1.212 RESID 20 (E): H 9.037 9.037 8.781 0.256 RESID 21 (D): N 121.002 121.002 118.819 2.183 RESID 21 (D): HA 4.608 4.608 4.641 -0.033 RESID 21 (D): CA 55.496 55.496 55.304 0.192 RESID 21 (D): CB 40.690 40.690 41.545 -0.855 RESID 21 (D): H 8.715 8.715 8.154 0.561 RESID 22 (V): N 113.093 113.093 120.098 -7.005 RESID 22 (V): HA 4.311 4.311 4.303 0.008 RESID 22 (V): CA 59.108 59.108 60.465 -1.357 RESID 22 (V): CB 34.034 34.034 33.740 0.294 RESID 22 (V): H 6.833 6.833 7.737 -0.904 RESID 23 (S): N 114.961 114.961 123.788 -8.827 RESID 23 (S): HA 4.730 4.730 4.303 0.427 RESID 23 (S): CA 53.648 53.648 62.259 -8.611 RESID 23 (S): CB 64.924 64.924 62.244 2.680 RESID 23 (S): H 8.044 8.044 8.736 -0.692 RESID 24 (P): HA 4.756 4.756 3.979 0.777 RESID 24 (P): CA 62.854 62.854 63.467 -0.613 RESID 24 (P): CB 34.798 34.798 31.763 3.035 RESID 25 (A): N 120.374 120.374 118.497 1.877 RESID 25 (A): HA 4.504 4.504 4.141 0.363 RESID 25 (A): CA 52.535 52.535 52.923 -0.388 RESID 25 (A): CB 20.714 20.714 18.770 1.944 RESID 25 (A): H 7.955 7.955 7.286 0.669 RESID 26 (E): N 115.442 115.442 117.008 -1.566 RESID 26 (E): HA 5.034 5.034 4.747 0.287 RESID 26 (E): CA 54.061 54.061 55.632 -1.571 RESID 26 (E): CB 34.528 34.528 34.900 -0.372 RESID 26 (E): H 7.847 7.847 8.084 -0.237 RESID 27 (L): N 124.501 124.501 125.914 -1.413 RESID 27 (L): HA 5.021 5.021 4.924 0.097 RESID 27 (L): CA 53.585 53.585 53.549 0.036 RESID 27 (L): CB 45.727 45.727 44.500 1.227 RESID 27 (L): H 8.878 8.878 9.107 -0.229 RESID 28 (T): N 121.690 121.690 123.933 -2.243 RESID 28 (T): HA 5.200 5.200 5.073 0.127 RESID 28 (T): CA 61.259 61.259 62.512 -1.253 RESID 28 (T): CB 71.693 71.693 70.596 1.097 RESID 28 (T): H 9.264 9.264 9.038 0.226 RESID 29 (W): N 129.692 129.692 127.783 1.909 RESID 29 (W): HA 5.417 5.417 5.356 0.061 RESID 29 (W): CA 55.805 55.805 56.254 -0.449 RESID 29 (W): CB 32.181 32.181 32.328 -0.146 RESID 29 (W): H 9.429 9.429 8.553 0.876 RESID 30 (R): N 126.426 126.426 128.787 -2.361 RESID 30 (R): HA 4.813 4.813 4.462 0.351 RESID 30 (R): CA 53.349 53.349 54.182 -0.833 RESID 30 (R): CB 33.832 33.832 33.269 0.563 RESID 30 (R): H 7.602 7.602 9.087 -1.485 RESID 31 (S): N 118.496 118.496 118.877 -0.381 RESID 31 (S): HA 4.108 4.108 3.778 0.330 RESID 31 (S): CA 57.777 57.777 58.980 -1.202 RESID 31 (S): CB 64.221 64.221 63.630 0.591 RESID 31 (S): H 8.089 8.089 7.790 0.299 RESID 32 (T): N 119.210 119.210 117.790 1.420 RESID 32 (T): HA 3.855 3.855 4.104 -0.249 RESID 32 (T): CA 66.281 66.281 64.767 1.514 RESID 32 (T): CB 68.554 68.554 69.108 -0.554 RESID 32 (T): H 8.542 8.542 8.834 -0.292 RESID 33 (D): N 117.365 117.365 119.474 -2.109 RESID 33 (D): HA 4.614 4.614 4.724 -0.110 RESID 33 (D): CA 54.460 54.460 54.642 -0.182 RESID 33 (D): CB 41.103 41.103 41.761 -0.658 RESID 33 (D): H 8.220 8.220 7.693 0.527 RESID 34 (G): N 107.685 107.685 107.656 0.029 RESID 34 (G): CA 45.622 45.622 45.153 0.469 RESID 34 (G): H 8.254 8.254 7.592 0.662 RESID 35 (D): N 118.050 118.050 119.806 -1.756 RESID 35 (D): HA 4.509 4.509 4.670 -0.161 RESID 35 (D): CA 54.826 54.826 55.199 -0.373 RESID 35 (D): CB 41.168 41.168 41.775 -0.607 RESID 35 (D): H 8.257 8.257 8.417 -0.160 RESID 36 (K): N 120.447 120.447 121.154 -0.707 RESID 36 (K): HA 4.813 4.813 4.582 0.231 RESID 36 (K): CA 55.533 55.533 55.513 0.020 RESID 36 (K): CB 35.789 35.789 33.955 1.834 RESID 36 (K): H 7.757 7.757 7.781 -0.024 RESID 37 (V): N 121.785 121.785 124.469 -2.684 RESID 37 (V): HA 5.272 5.272 5.134 0.138 RESID 37 (V): CA 60.276 60.276 60.085 0.191 RESID 37 (V): CB 35.955 35.955 34.620 1.335 RESID 37 (V): H 8.535 8.535 8.528 0.007 RESID 38 (H): N 126.415 126.415 124.912 1.503 RESID 38 (H): HA 5.047 5.047 5.046 0.001 RESID 38 (H): CA 56.077 56.077 54.091 1.986 RESID 38 (H): CB 34.269 34.269 32.973 1.296 RESID 38 (H): H 9.656 9.656 8.917 0.739 RESID 39 (T): N 124.285 124.285 118.486 5.799 RESID 39 (T): HA 5.138 5.138 4.826 0.312 RESID 39 (T): CA 61.509 61.509 61.675 -0.166 RESID 39 (T): CB 71.004 71.004 69.422 1.582 RESID 39 (T): H 8.349 8.349 8.512 -0.163 RESID 40 (V): N 126.093 126.093 127.501 -1.408 RESID 40 (V): HA 3.906 3.906 4.397 -0.491 RESID 40 (V): CA 60.445 60.445 59.386 1.059 RESID 40 (V): CB 34.403 34.403 34.657 -0.254 RESID 40 (V): H 9.368 9.368 8.535 0.833 RESID 41 (V): N 130.582 130.582 129.740 0.842 RESID 41 (V): HA 3.973 3.973 4.098 -0.125 RESID 41 (V): CA 63.777 63.777 62.520 1.257 RESID 41 (V): CB 30.955 30.955 31.777 -0.822 RESID 41 (V): H 9.031 9.031 8.654 0.377 RESID 42 (L): N 130.805 130.805 129.483 1.322 RESID 42 (L): HA 3.933 3.933 3.943 -0.010 RESID 42 (L): CA 58.672 58.672 57.738 0.934 RESID 42 (L): CB 40.971 40.971 41.406 -0.434 RESID 42 (L): H 9.178 9.178 9.104 0.074 RESID 43 (S): N 109.190 109.190 113.689 -4.499 RESID 43 (S): HA 3.913 3.913 4.248 -0.335 RESID 43 (S): CA 59.401 59.401 61.242 -1.841 RESID 43 (S): CB 61.407 61.407 63.098 -1.691 RESID 43 (S): H 6.954 6.954 8.177 -1.223 RESID 44 (T): N 110.305 110.305 114.734 -4.429 RESID 44 (T): HA 4.508 4.508 4.178 0.330 RESID 44 (T): CA 62.173 62.173 64.430 -2.257 RESID 44 (T): CB 69.990 69.990 69.185 0.805 RESID 44 (T): H 7.640 7.640 7.673 -0.033 RESID 45 (I): N 120.886 120.886 119.417 1.469 RESID 45 (I): HA 4.307 4.307 3.779 0.528 RESID 45 (I): CA 57.892 57.892 62.420 -4.528 RESID 45 (I): CB 36.526 36.526 37.624 -1.098 RESID 45 (I): H 7.100 7.100 7.586 -0.486 RESID 46 (D): N 126.383 126.383 124.050 2.333 RESID 46 (D): HA 4.690 4.690 4.744 -0.054 RESID 46 (D): CA 54.787 54.787 54.686 0.101 RESID 46 (D): CB 44.737 44.737 43.946 0.791 RESID 46 (D): H 9.315 9.315 8.949 0.366 RESID 47 (K): N 112.478 112.478 117.991 -5.513 RESID 47 (K): HA 4.720 4.720 4.591 0.129 RESID 47 (K): CA 54.531 54.531 54.649 -0.118 RESID 47 (K): CB 36.758 36.758 35.489 1.269 RESID 47 (K): H 7.534 7.534 7.773 -0.239 RESID 48 (L): N 123.049 123.049 121.245 1.804 RESID 48 (L): HA 5.150 5.150 4.664 0.486 RESID 48 (L): CA 53.196 53.196 54.636 -1.440 RESID 48 (L): CB 44.860 44.860 44.406 0.455 RESID 48 (L): H 8.743 8.743 8.354 0.389 RESID 49 (Q): N 123.258 123.258 123.781 -0.523 RESID 49 (Q): HA 5.004 5.004 4.675 0.329 RESID 49 (Q): CA 53.594 53.594 55.035 -1.442 RESID 49 (Q): CB 33.068 33.068 33.666 -0.598 RESID 49 (Q): H 9.240 9.240 8.813 0.427 RESID 50 (A): N 123.940 123.940 125.051 -1.111 RESID 50 (A): HA 5.712 5.712 4.662 1.050 RESID 50 (A): CA 50.008 50.008 50.605 -0.597 RESID 50 (A): CB 23.657 23.657 22.256 1.401 RESID 50 (A): H 8.961 8.961 8.354 0.607 RESID 51 (T): N 113.385 113.385 114.149 -0.764 RESID 51 (T): HA 4.400 4.400 4.606 -0.206 RESID 51 (T): CA 59.398 59.398 60.403 -1.004 RESID 51 (T): CB 68.031 68.031 68.898 -0.867 RESID 51 (T): H 8.278 8.278 8.355 -0.077 RESID 52 (P): HA 4.613 4.613 4.507 0.106 RESID 52 (P): CA 62.500 62.500 62.596 -0.096 RESID 52 (P): CB 32.600 32.600 32.213 0.387 RESID 53 (A): HA 4.044 4.044 4.113 -0.069 RESID 53 (A): CA 54.894 54.894 54.259 0.635 RESID 53 (A): CB 18.087 18.087 18.730 -0.643 RESID 54 (S): N 106.351 106.351 111.881 -5.530 RESID 54 (S): HA 4.249 4.249 4.353 -0.104 RESID 54 (S): CA 58.090 58.090 59.532 -1.442 RESID 54 (S): CB 63.085 63.085 63.148 -0.063 RESID 54 (S): H 7.652 7.652 8.022 -0.370 RESID 55 (S): N 116.965 116.965 116.025 0.940 RESID 55 (S): HA 4.481 4.481 4.399 0.082 RESID 55 (S): CA 57.450 57.450 58.591 -1.141 RESID 55 (S): CB 64.152 64.152 64.214 -0.062 RESID 55 (S): H 7.621 7.621 7.492 0.129 RESID 56 (E): N 125.504 125.504 126.206 -0.702 RESID 56 (E): HA 4.165 4.165 4.129 0.036 RESID 56 (E): CA 57.790 57.790 58.299 -0.509 RESID 56 (E): CB 29.380 29.380 29.945 -0.565 RESID 56 (E): H 8.900 8.900 8.764 0.136 RESID 57 (K): N 118.852 118.852 118.317 0.535 RESID 57 (K): HA 4.271 4.271 4.562 -0.291 RESID 57 (K): CA 55.301 55.301 54.840 0.460 RESID 57 (K): CB 33.406 33.406 33.224 0.181 RESID 57 (K): H 8.046 8.046 7.538 0.508 RESID 58 (M): N 124.569 124.569 123.697 0.872 RESID 58 (M): HA 4.298 4.298 4.978 -0.680 RESID 58 (M): CA 55.097 55.097 54.903 0.194 RESID 58 (M): CB 34.898 34.898 33.808 1.090 RESID 58 (M): H 8.828 8.828 8.857 -0.029 RESID 59 (M): N 120.987 120.987 118.976 2.011 RESID 59 (M): HA 5.770 5.770 5.063 0.707 RESID 59 (M): CA 54.710 54.710 55.179 -0.469 RESID 59 (M): CB 39.417 39.417 37.810 1.607 RESID 59 (M): H 8.373 8.373 8.462 -0.089 RESID 60 (L): N 118.365 118.365 119.071 -0.706 RESID 60 (L): HA 5.601 5.601 4.747 0.854 RESID 60 (L): CA 52.986 52.986 54.573 -1.587 RESID 60 (L): CB 47.341 47.341 46.257 1.084 RESID 60 (L): H 9.029 9.029 8.553 0.476 RESID 61 (R): N 121.269 121.269 121.453 -0.184 RESID 61 (R): HA 5.443 5.443 5.140 0.303 RESID 61 (R): CA 54.634 54.634 55.187 -0.553 RESID 61 (R): CB 34.722 34.722 34.546 0.176 RESID 61 (R): H 6.284 6.284 9.192 -2.908 RESID 62 (L): N 126.662 126.662 125.038 1.624 RESID 62 (L): HA 5.045 5.045 4.862 0.183 RESID 62 (L): CA 54.249 54.249 53.705 0.544 RESID 62 (L): CB 43.062 43.062 46.161 -3.099 RESID 62 (L): H 9.255 9.255 9.312 -0.057 RESID 63 (I): N 123.421 123.421 121.803 1.618 RESID 63 (I): HA 4.605 4.605 4.542 0.063 RESID 63 (I): CA 59.838 59.838 58.193 1.645 RESID 63 (I): CB 38.721 38.721 37.808 0.913 RESID 63 (I): H 8.938 8.938 7.968 0.970 RESID 64 (G): N 115.528 115.528 114.963 0.565 RESID 64 (G): CA 45.584 45.584 44.688 0.895 RESID 64 (G): H 9.326 9.326 8.556 0.769 RESID 65 (K): N 119.432 119.432 119.597 -0.165 RESID 65 (K): HA 4.289 4.289 4.761 -0.472 RESID 65 (K): CA 56.602 56.602 55.341 1.261 RESID 65 (K): CB 34.433 34.433 34.344 0.088 RESID 65 (K): H 8.347 8.347 8.072 0.275 RESID 66 (V): N 122.174 122.174 117.958 4.216 RESID 66 (V): HA 4.082 4.082 4.240 -0.158 RESID 66 (V): CA 62.229 62.229 60.906 1.323 RESID 66 (V): CB 33.298 33.298 33.026 0.272 RESID 66 (V): H 8.627 8.627 8.224 0.403 RESID 67 (D): N 125.488 125.488 120.498 4.990 RESID 67 (D): HA 4.708 4.708 4.825 -0.117 RESID 67 (D): CA 53.107 53.107 54.122 -1.015 RESID 67 (D): CB 40.988 40.988 43.207 -2.219 RESID 67 (D): H 8.450 8.450 8.399 0.051 RESID 68 (E): N 124.482 124.482 122.380 2.102 RESID 68 (E): HA 4.103 4.103 4.561 -0.458 RESID 68 (E): CA 57.718 57.718 55.787 1.931 RESID 68 (E): CB 29.619 29.619 30.092 -0.473 RESID 68 (E): H 8.748 8.748 8.574 0.174 RESID 69 (S): N 115.608 115.608 116.976 -1.368 RESID 69 (S): HA 4.321 4.321 4.533 -0.212 RESID 69 (S): CA 60.088 60.088 59.864 0.224 RESID 69 (S): CB 63.235 63.235 63.489 -0.254 RESID 69 (S): H 8.488 8.488 8.476 0.012 RESID 70 (K): N 121.729 121.729 120.902 0.827 RESID 70 (K): HA 4.400 4.400 4.279 0.121 RESID 70 (K): CA 55.358 55.358 56.771 -1.413 RESID 70 (K): CB 32.498 32.498 33.295 -0.797 RESID 70 (K): H 7.698 7.698 7.941 -0.243 RESID 71 (K): N 121.014 121.014 116.140 4.874 RESID 71 (K): HA 4.389 4.389 3.896 0.493 RESID 71 (K): CA 56.609 56.609 57.662 -1.053 RESID 71 (K): CB 33.261 33.261 32.163 1.098 RESID 71 (K): H 7.754 7.754 8.060 -0.306 RESID 72 (R): N 122.136 122.136 115.696 6.440 RESID 72 (R): HA 4.576 4.576 4.067 0.509 RESID 72 (R): CA 55.033 55.033 56.592 -1.559 RESID 72 (R): CB 32.195 32.195 29.992 2.203 RESID 72 (R): H 8.400 8.400 8.359 0.041 RESID 73 (K): N 121.365 121.365 123.786 -2.421 RESID 73 (K): HA 4.881 4.881 4.452 0.429 RESID 73 (K): CA 55.369 55.369 55.683 -0.314 RESID 73 (K): CB 34.567 34.567 31.857 2.710 RESID 73 (K): H 8.399 8.399 8.522 -0.123 RESID 74 (D): N 122.006 122.006 124.245 -2.239 RESID 74 (D): HA 4.640 4.640 4.481 0.159 RESID 74 (D): CA 52.882 52.882 54.852 -1.970 RESID 74 (D): CB 40.407 40.407 41.462 -1.055 RESID 74 (D): H 8.570 8.570 7.985 0.585 RESID 75 (N): N 116.314 116.314 119.112 -2.798 RESID 75 (N): HA 4.541 4.541 4.457 0.084 RESID 75 (N): CA 54.798 54.798 54.745 0.053 RESID 75 (N): CB 38.242 38.242 38.285 -0.043 RESID 75 (N): H 8.417 8.417 8.701 -0.284 RESID 76 (E): N 119.074 119.074 118.754 0.320 RESID 76 (E): HA 4.372 4.372 4.127 0.245 RESID 76 (E): CA 56.163 56.163 57.647 -1.484 RESID 76 (E): CB 30.203 30.203 29.755 0.448 RESID 76 (E): H 8.166 8.166 8.252 -0.086 RESID 77 (G): N 107.105 107.105 107.398 -0.293 RESID 77 (G): CA 45.278 45.278 44.581 0.697 RESID 77 (G): H 8.115 8.115 7.580 0.535 RESID 78 (N): N 119.847 119.847 117.301 2.546 RESID 78 (N): HA 4.741 4.741 4.378 0.363 RESID 78 (N): CA 52.832 52.832 53.878 -1.046 RESID 78 (N): CB 39.118 39.118 37.750 1.368 RESID 78 (N): H 8.545 8.545 8.291 0.254 RESID 79 (E): N 121.696 121.696 121.136 0.560 RESID 79 (E): HA 4.459 4.459 4.464 -0.005 RESID 79 (E): CA 56.747 56.747 54.939 1.808 RESID 79 (E): CB 30.605 30.605 29.646 0.959 RESID 79 (E): H 8.681 8.681 8.654 0.027 RESID 80 (V): N 123.885 123.885 120.070 3.815 RESID 80 (V): HA 4.238 4.238 3.982 0.256 RESID 80 (V): CA 61.531 61.531 63.167 -1.636 RESID 80 (V): CB 33.500 33.500 32.436 1.064 RESID 80 (V): H 8.551 8.551 7.954 0.597 RESID 81 (V): N 126.595 126.595 121.065 5.530 RESID 81 (V): HA 4.419 4.419 4.405 0.014 RESID 81 (V): CA 59.529 59.529 63.512 -3.983 RESID 81 (V): CB 32.822 32.822 32.868 -0.046 RESID 81 (V): H 8.397 8.397 8.165 0.232 RESID 82 (P): HA 4.421 4.421 4.557 -0.136 RESID 82 (P): CA 62.661 62.661 63.588 -0.927 RESID 82 (P): CB 32.336 32.336 29.907 2.429 RESID 83 (K): N 121.854 121.854 122.796 -0.942 RESID 83 (K): HA 4.562 4.562 4.677 -0.115 RESID 83 (K): CA 53.596 53.596 53.614 -0.017 RESID 83 (K): CB 32.408 32.408 33.216 -0.808 RESID 83 (K): H 8.309 8.309 8.301 0.008 RESID 84 (P): HA 4.303 4.303 4.417 -0.114 RESID 84 (P): CA 62.543 62.543 62.818 -0.275 RESID 84 (P): CB 32.729 32.729 32.020 0.709 RESID 85 (Q): N 121.286 121.286 121.690 -0.404 RESID 85 (Q): HA 4.143 4.143 4.716 -0.573 RESID 85 (Q): CA 56.055 56.055 54.598 1.457 RESID 85 (Q): CB 29.738 29.738 33.023 -3.285 RESID 85 (Q): H 8.461 8.461 8.292 0.169 RESID 86 (R): N 120.981 120.981 119.459 1.522 RESID 86 (R): HA 5.167 5.167 4.748 0.419 RESID 86 (R): CA 54.514 54.514 55.747 -1.233 RESID 86 (R): CB 33.327 33.327 32.601 0.726 RESID 86 (R): H 8.247 8.247 8.610 -0.363 RESID 87 (H): N 120.562 120.562 125.128 -4.566 RESID 87 (H): HA 4.724 4.724 5.070 -0.346 RESID 87 (H): CA 54.106 54.106 54.376 -0.270 RESID 87 (H): CB 33.449 33.449 31.192 2.257 RESID 87 (H): H 8.613 8.613 8.986 -0.373 RESID 88 (M): N 126.389 126.389 121.017 5.372 RESID 88 (M): HA 5.284 5.284 4.981 0.303 RESID 88 (M): CA 54.720 54.720 55.020 -0.300 RESID 88 (M): CB 36.014 36.014 35.276 0.737 RESID 88 (M): H 8.732 8.732 8.600 0.132 RESID 89 (F): N 122.260 122.260 120.443 1.817 RESID 89 (F): HA 5.192 5.192 5.154 0.038 RESID 89 (F): CA 56.246 56.246 56.768 -0.522 RESID 89 (F): CB 44.171 44.171 43.147 1.024 RESID 89 (F): H 9.005 9.005 9.325 -0.320 RESID 90 (S): N 115.889 115.889 115.059 0.830 RESID 90 (S): HA 5.637 5.637 5.360 0.277 RESID 90 (S): CA 56.750 56.750 57.585 -0.835 RESID 90 (S): CB 64.977 64.977 65.353 -0.377 RESID 90 (S): H 8.652 8.652 9.066 -0.414 RESID 91 (F): N 120.746 120.746 118.762 1.984 RESID 91 (F): HA 4.879 4.879 4.872 0.007 RESID 91 (F): CA 57.418 57.418 57.705 -0.286 RESID 91 (F): CB 43.524 43.524 43.358 0.166 RESID 91 (F): H 8.970 8.970 8.135 0.835 RESID 92 (N): N 115.909 115.909 117.768 -1.859 RESID 92 (N): HA 5.091 5.091 4.959 0.132 RESID 92 (N): CA 52.517 52.517 53.141 -0.624 RESID 92 (N): CB 39.934 39.934 40.273 -0.339 RESID 92 (N): H 9.113 9.113 9.224 -0.111 RESID 93 (N): N 118.503 118.503 116.631 1.872 RESID 93 (N): HA 4.900 4.900 4.968 -0.068 RESID 93 (N): CA 53.078 53.078 53.685 -0.607 RESID 93 (N): CB 41.874 41.874 41.748 0.126 RESID 93 (N): H 7.266 7.266 8.007 -0.741 RESID 94 (R): N 130.177 130.177 124.479 5.698 RESID 94 (R): HA 3.857 3.857 4.155 -0.298 RESID 94 (R): CA 59.154 59.154 58.888 0.266 RESID 94 (R): CB 30.101 30.101 30.280 -0.179 RESID 94 (R): H 9.309 9.309 8.931 0.378 RESID 95 (T): N 115.564 115.564 115.715 -0.151 RESID 95 (T): HA 4.008 4.008 4.168 -0.160 RESID 95 (T): CA 66.418 66.418 65.431 0.987 RESID 95 (T): CB 67.841 67.841 68.623 -0.782 RESID 95 (T): H 7.970 7.970 8.166 -0.196 RESID 96 (V): N 121.776 121.776 120.863 0.913 RESID 96 (V): HA 3.777 3.777 3.740 0.037 RESID 96 (V): CA 66.018 66.018 66.293 -0.275 RESID 96 (V): CB 32.273 32.273 31.694 0.579 RESID 96 (V): H 7.585 7.585 7.794 -0.209 RESID 97 (M): N 117.500 117.500 117.098 0.402 RESID 97 (M): HA 2.353 2.353 3.603 -1.250 RESID 97 (M): CA 59.703 59.703 58.310 1.393 RESID 97 (M): CB 32.302 32.302 30.969 1.333 RESID 97 (M): H 7.324 7.324 8.190 -0.866 RESID 98 (D): N 118.161 118.161 119.663 -1.502 RESID 98 (D): HA 4.281 4.281 4.238 0.043 RESID 98 (D): CA 57.434 57.434 57.873 -0.439 RESID 98 (D): CB 39.964 39.964 40.267 -0.303 RESID 98 (D): H 8.705 8.705 7.966 0.739 RESID 99 (N): N 120.218 120.218 116.789 3.429 RESID 99 (N): HA 4.451 4.451 4.458 -0.007 RESID 99 (N): CA 55.838 55.838 55.533 0.305 RESID 99 (N): CB 38.401 38.401 38.846 -0.445 RESID 99 (N): H 8.094 8.094 7.624 0.470 RESID 100 (I): N 121.139 121.139 120.034 1.105 RESID 100 (I): HA 3.635 3.635 3.710 -0.075 RESID 100 (I): CA 62.888 62.888 63.305 -0.417 RESID 100 (I): CB 35.731 35.731 36.995 -1.264 RESID 100 (I): H 8.035 8.035 7.449 0.586 RESID 101 (K): N 120.778 120.778 120.951 -0.173 RESID 101 (K): HA 3.642 3.642 3.903 -0.261 RESID 101 (K): CA 60.381 60.381 59.828 0.553 RESID 101 (K): CB 32.801 32.801 32.459 0.342 RESID 101 (K): H 8.911 8.911 7.512 1.399 RESID 102 (M): N 116.806 116.806 114.989 1.817 RESID 102 (M): HA 4.183 4.183 4.183 -0.000 RESID 102 (M): CA 58.598 58.598 59.175 -0.577 RESID 102 (M): CB 32.203 32.203 32.115 0.088 RESID 102 (M): H 8.043 8.043 7.884 0.159 RESID 103 (T): N 117.934 117.934 115.740 2.194 RESID 103 (T): HA 3.851 3.851 4.287 -0.436 RESID 103 (T): CA 66.460 66.460 66.459 0.001 RESID 103 (T): CB 68.233 68.233 68.574 -0.341 RESID 103 (T): H 7.683 7.683 7.130 0.553 RESID 104 (L): N 119.371 119.371 121.610 -2.239 RESID 104 (L): HA 3.872 3.872 4.104 -0.232 RESID 104 (L): CA 58.007 58.007 57.351 0.656 RESID 104 (L): CB 42.997 42.997 41.977 1.020 RESID 104 (L): H 8.542 8.542 7.907 0.635 RESID 105 (Q): N 118.153 118.153 118.748 -0.595 RESID 105 (Q): HA 3.907 3.907 3.999 -0.092 RESID 105 (Q): CA 59.305 59.305 58.415 0.890 RESID 105 (Q): CB 28.375 28.375 28.029 0.346 RESID 105 (Q): H 8.726 8.726 8.548 0.178 RESID 106 (Q): N 118.162 118.162 118.788 -0.626 RESID 106 (Q): HA 4.052 4.052 4.117 -0.065 RESID 106 (Q): CA 58.747 58.747 57.949 0.798 RESID 106 (Q): CB 28.417 28.417 28.407 0.010 RESID 106 (Q): H 7.588 7.588 7.611 -0.023 RESID 107 (I): N 120.255 120.255 119.898 0.357 RESID 107 (I): HA 3.461 3.461 3.455 0.006 RESID 107 (I): CA 65.536 65.536 64.144 1.392 RESID 107 (I): CB 39.172 39.172 38.127 1.045 RESID 107 (I): H 7.816 7.816 7.105 0.711 RESID 108 (I): N 117.519 117.519 118.979 -1.460 RESID 108 (I): HA 3.789 3.789 3.645 0.144 RESID 108 (I): CA 65.619 65.619 64.959 0.660 RESID 108 (I): CB 38.319 38.319 37.632 0.687 RESID 108 (I): H 8.727 8.727 7.470 1.257 RESID 109 (S): N 114.275 114.275 115.703 -1.428 RESID 109 (S): HA 4.204 4.204 4.175 0.029 RESID 109 (S): CA 61.715 61.715 61.794 -0.079 RESID 109 (S): CB 62.696 62.696 62.946 -0.250 RESID 109 (S): H 7.836 7.836 8.142 -0.306 RESID 110 (R): N 121.119 121.119 120.756 0.363 RESID 110 (R): HA 4.114 4.114 4.279 -0.165 RESID 110 (R): CA 58.274 58.274 58.509 -0.235 RESID 110 (R): CB 29.794 29.794 30.546 -0.752 RESID 110 (R): H 7.552 7.552 7.322 0.230 RESID 111 (Y): N 117.159 117.159 118.230 -1.071 RESID 111 (Y): HA 4.771 4.771 4.569 0.202 RESID 111 (Y): CA 57.679 57.679 56.611 1.068 RESID 111 (Y): CB 37.584 37.584 37.526 0.058 RESID 111 (Y): H 7.455 7.455 7.482 -0.027 RESID 112 (K): N 121.022 121.022 120.185 0.837 RESID 112 (K): HA 4.350 4.350 4.154 0.196 RESID 112 (K): CA 57.422 57.422 59.500 -2.078 RESID 112 (K): CB 32.969 32.969 31.973 0.996 RESID 112 (K): H 7.767 7.767 8.369 -0.602 RESID 113 (D): N 120.691 120.691 117.903 2.788 RESID 113 (D): HA 4.622 4.622 4.667 -0.045 RESID 113 (D): CA 54.316 54.316 54.533 -0.217 RESID 113 (D): CB 41.040 41.040 41.281 -0.240 RESID 113 (D): H 8.284 8.284 8.016 0.268 RESID 114 (A): N 123.637 123.637 122.036 1.601 RESID 114 (A): HA 4.341 4.341 4.206 0.135 RESID 114 (A): CA 52.958 52.958 52.744 0.214 RESID 114 (A): CB 18.898 18.898 19.558 -0.659 RESID 114 (A): H 8.025 8.025 7.729 0.296 N HA C CA CB H RESID 4 (S): -0.273 0.298 ----- -0.573 -0.376 0.091 RESID 5 (G): -2.022 ----- ----- 0.525 ----- -0.039 RESID 6 (A): -0.562 0.409 ----- 0.374 0.591 0.016 RESID 7 (A): -7.257 0.245 ----- 2.110 2.142 0.278 RESID 8 (I): 3.518 -0.307 ----- -0.154 0.079 0.713 RESID 9 (F): 3.075 -0.199 ----- -0.117 -1.816 0.061 RESID 10 (E): 2.429 -0.615 ----- -0.196 -2.435 0.381 RESID 11 (K): -10.258 -0.620 ----- 1.600 -1.207 -0.415 RESID 12 (V): 5.896 0.088 ----- 0.678 -0.408 0.307 RESID 13 (S): -1.762 -0.136 ----- 1.106 0.835 -0.192 RESID 14 (G): 1.092 ----- ----- 2.097 ----- -0.008 RESID 15 (I): 4.067 0.270 ----- 0.890 2.340 -0.550 RESID 16 (I): 1.650 -0.209 ----- 0.542 0.218 0.705 RESID 17 (A): -1.770 -0.122 ----- 0.618 0.239 -0.288 RESID 18 (I): -1.902 -0.101 ----- -0.086 0.106 0.713 RESID 19 (N): 2.065 0.163 ----- -0.414 0.041 0.345 RESID 20 (E): -2.536 0.194 ----- -0.906 1.212 0.256 RESID 21 (D): 2.183 -0.033 ----- 0.192 -0.855 0.561 RESID 22 (V): -7.005 0.008 ----- -1.357 0.294 -0.904 RESID 23 (S): -8.827 0.427 ----- -8.611 2.680 -0.692 RESID 24 (P): ----- 0.777 ----- -0.613 3.035 ----- RESID 25 (A): 1.877 0.363 ----- -0.388 1.944 0.669 RESID 26 (E): -1.566 0.287 ----- -1.571 -0.372 -0.237 RESID 27 (L): -1.413 0.097 ----- 0.036 1.227 -0.229 RESID 28 (T): -2.243 0.127 ----- -1.253 1.097 0.226 RESID 29 (W): 1.909 0.061 ----- -0.449 -0.146 0.876 RESID 30 (R): -2.361 0.351 ----- -0.833 0.563 -1.485 RESID 31 (S): -0.381 0.330 ----- -1.202 0.591 0.299 RESID 32 (T): 1.420 -0.249 ----- 1.514 -0.554 -0.292 RESID 33 (D): -2.109 -0.110 ----- -0.182 -0.658 0.527 RESID 34 (G): 0.029 ----- ----- 0.469 ----- 0.662 RESID 35 (D): -1.756 -0.161 ----- -0.373 -0.607 -0.160 RESID 36 (K): -0.707 0.231 ----- 0.020 1.834 -0.024 RESID 37 (V): -2.684 0.138 ----- 0.191 1.335 0.007 RESID 38 (H): 1.503 0.001 ----- 1.986 1.296 0.739 RESID 39 (T): 5.799 0.312 ----- -0.166 1.582 -0.163 RESID 40 (V): -1.408 -0.491 ----- 1.059 -0.254 0.833 RESID 41 (V): 0.842 -0.125 ----- 1.257 -0.822 0.377 RESID 42 (L): 1.322 -0.010 ----- 0.934 -0.434 0.074 RESID 43 (S): -4.499 -0.335 ----- -1.841 -1.691 -1.223 RESID 44 (T): -4.429 0.330 ----- -2.257 0.805 -0.033 RESID 45 (I): 1.469 0.528 ----- -4.528 -1.098 -0.486 RESID 46 (D): 2.333 -0.054 ----- 0.101 0.791 0.366 RESID 47 (K): -5.513 0.129 ----- -0.118 1.269 -0.239 RESID 48 (L): 1.804 0.486 ----- -1.440 0.455 0.389 RESID 49 (Q): -0.523 0.329 ----- -1.442 -0.598 0.427 RESID 50 (A): -1.111 1.050 ----- -0.597 1.401 0.607 RESID 51 (T): -0.764 -0.206 ----- -1.004 -0.867 -0.077 RESID 52 (P): ----- 0.106 ----- -0.096 0.387 ----- RESID 53 (A): ----- -0.069 ----- 0.635 -0.643 ----- RESID 54 (S): -5.530 -0.104 ----- -1.442 -0.063 -0.370 RESID 55 (S): 0.940 0.082 ----- -1.141 -0.062 0.129 RESID 56 (E): -0.702 0.036 ----- -0.509 -0.565 0.136 RESID 57 (K): 0.535 -0.291 ----- 0.460 0.181 0.508 RESID 58 (M): 0.872 -0.680 ----- 0.194 1.090 -0.029 RESID 59 (M): 2.011 0.707 ----- -0.469 1.607 -0.089 RESID 60 (L): -0.706 0.854 ----- -1.587 1.084 0.476 RESID 61 (R): -0.184 0.303 ----- -0.553 0.176 -2.908 RESID 62 (L): 1.624 0.183 ----- 0.544 -3.099 -0.057 RESID 63 (I): 1.618 0.063 ----- 1.645 0.913 0.970 RESID 64 (G): 0.565 ----- ----- 0.895 ----- 0.769 RESID 65 (K): -0.165 -0.472 ----- 1.261 0.088 0.275 RESID 66 (V): 4.216 -0.158 ----- 1.323 0.272 0.403 RESID 67 (D): 4.990 -0.117 ----- -1.015 -2.219 0.051 RESID 68 (E): 2.102 -0.458 ----- 1.931 -0.473 0.174 RESID 69 (S): -1.368 -0.212 ----- 0.224 -0.254 0.012 RESID 70 (K): 0.827 0.121 ----- -1.413 -0.797 -0.243 RESID 71 (K): 4.874 0.493 ----- -1.053 1.098 -0.306 RESID 72 (R): 6.440 0.509 ----- -1.559 2.203 0.041 RESID 73 (K): -2.421 0.429 ----- -0.314 2.710 -0.123 RESID 74 (D): -2.239 0.159 ----- -1.970 -1.055 0.585 RESID 75 (N): -2.798 0.084 ----- 0.053 -0.043 -0.284 RESID 76 (E): 0.320 0.245 ----- -1.484 0.448 -0.086 RESID 77 (G): -0.293 ----- ----- 0.697 ----- 0.535 RESID 78 (N): 2.546 0.363 ----- -1.046 1.368 0.254 RESID 79 (E): 0.560 -0.005 ----- 1.808 0.959 0.027 RESID 80 (V): 3.815 0.256 ----- -1.636 1.064 0.597 RESID 81 (V): 5.530 0.014 ----- -3.983 -0.046 0.232 RESID 82 (P): ----- -0.136 ----- -0.927 2.429 ----- RESID 83 (K): -0.942 -0.115 ----- -0.017 -0.808 0.008 RESID 84 (P): ----- -0.114 ----- -0.275 0.709 ----- RESID 85 (Q): -0.404 -0.573 ----- 1.457 -3.285 0.169 RESID 86 (R): 1.522 0.419 ----- -1.233 0.726 -0.363 RESID 87 (H): -4.566 -0.346 ----- -0.270 2.257 -0.373 RESID 88 (M): 5.372 0.303 ----- -0.300 0.737 0.132 RESID 89 (F): 1.817 0.038 ----- -0.522 1.024 -0.320 RESID 90 (S): 0.830 0.277 ----- -0.835 -0.377 -0.414 RESID 91 (F): 1.984 0.007 ----- -0.286 0.166 0.835 RESID 92 (N): -1.859 0.132 ----- -0.624 -0.339 -0.111 RESID 93 (N): 1.872 -0.068 ----- -0.607 0.126 -0.741 RESID 94 (R): 5.698 -0.298 ----- 0.266 -0.179 0.378 RESID 95 (T): -0.151 -0.160 ----- 0.987 -0.782 -0.196 RESID 96 (V): 0.913 0.037 ----- -0.275 0.579 -0.209 RESID 97 (M): 0.402 -1.250 ----- 1.393 1.333 -0.866 RESID 98 (D): -1.502 0.043 ----- -0.439 -0.303 0.739 RESID 99 (N): 3.429 -0.007 ----- 0.305 -0.445 0.470 RESID 100 (I): 1.105 -0.075 ----- -0.417 -1.264 0.586 RESID 101 (K): -0.173 -0.261 ----- 0.553 0.342 1.399 RESID 102 (M): 1.817 -0.000 ----- -0.577 0.088 0.159 RESID 103 (T): 2.194 -0.436 ----- 0.001 -0.341 0.553 RESID 104 (L): -2.239 -0.232 ----- 0.656 1.020 0.635 RESID 105 (Q): -0.595 -0.092 ----- 0.890 0.346 0.178 RESID 106 (Q): -0.626 -0.065 ----- 0.798 0.010 -0.023 RESID 107 (I): 0.357 0.006 ----- 1.392 1.045 0.711 RESID 108 (I): -1.460 0.144 ----- 0.660 0.687 1.257 RESID 109 (S): -1.428 0.029 ----- -0.079 -0.250 -0.306 RESID 110 (R): 0.363 -0.165 ----- -0.235 -0.752 0.230 RESID 111 (Y): -1.071 0.202 ----- 1.068 0.058 -0.027 RESID 112 (K): 0.837 0.196 ----- -2.078 0.996 -0.602 RESID 113 (D): 2.788 -0.045 ----- -0.217 -0.240 0.268 RESID 114 (A): 1.601 0.135 ----- 0.214 -0.659 0.296 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 106 Average Difference: -0.137 +/- 2.984 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 117 Average Difference: -0.032 +/- 0.332 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: 1.402 ppm Count: 112 Average Difference: 0.201 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 107 Average Difference: -0.255 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 106 Average Difference: -0.093 +/- 0.565 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.274 0.397 RESID 3 (H): CA 56.018 56.018 57.456 -1.438 RESID 3 (H): CB 31.012 31.012 29.830 1.182 RESID 4 (S): N 113.582 113.582 113.506 0.076 RESID 4 (S): HA 5.476 5.476 4.332 1.144 RESID 4 (S): CA 56.911 56.911 59.403 -2.492 RESID 4 (S): CB 66.007 66.007 63.798 2.208 RESID 4 (S): H 7.846 7.846 8.581 -0.735 RESID 5 (G): N 106.287 106.287 105.473 0.814 RESID 5 (G): CA 45.598 45.598 45.061 0.537 RESID 5 (G): H 8.370 8.370 8.289 0.081 RESID 6 (A): N 125.234 125.234 122.630 2.604 RESID 6 (A): HA 4.944 4.944 4.282 0.662 RESID 6 (A): CA 52.724 52.724 52.836 -0.112 RESID 6 (A): CB 19.191 19.191 19.230 -0.039 RESID 6 (A): H 8.641 8.641 8.495 0.146 RESID 7 (A): N 120.006 120.006 125.601 -5.595 RESID 7 (A): HA 4.646 4.646 3.883 0.763 RESID 7 (A): CA 51.586 51.586 51.170 0.416 RESID 7 (A): CB 23.812 23.812 21.605 2.207 RESID 7 (A): H 8.383 8.383 8.427 -0.044 RESID 8 (I): N 125.510 125.510 123.883 1.627 RESID 8 (I): HA 4.983 4.983 5.291 -0.308 RESID 8 (I): CA 60.045 60.045 60.290 -0.245 RESID 8 (I): CB 39.721 39.721 38.944 0.777 RESID 8 (I): H 9.350 9.350 8.892 0.458 RESID 9 (F): N 129.603 129.603 127.777 1.826 RESID 9 (F): HA 4.285 4.285 4.840 -0.555 RESID 9 (F): CA 56.230 56.230 55.407 0.823 RESID 9 (F): CB 39.649 39.649 41.559 -1.910 RESID 9 (F): H 8.451 8.451 8.123 0.328 RESID 10 (E): N 126.293 126.293 125.750 0.543 RESID 10 (E): HA 3.170 3.170 3.669 -0.499 RESID 10 (E): CA 56.764 56.764 57.108 -0.344 RESID 10 (E): CB 26.641 26.641 27.583 -0.942 RESID 10 (E): H 8.689 8.689 8.783 -0.094 RESID 11 (K): N 104.794 104.794 115.245 -10.451 RESID 11 (K): HA 3.397 3.397 3.974 -0.577 RESID 11 (K): CA 58.589 58.589 57.336 1.253 RESID 11 (K): CB 30.213 30.213 31.705 -1.492 RESID 11 (K): H 7.878 7.878 8.520 -0.642 RESID 12 (V): N 123.788 123.788 119.229 4.559 RESID 12 (V): HA 4.410 4.410 4.411 -0.001 RESID 12 (V): CA 61.803 61.803 60.959 0.844 RESID 12 (V): CB 34.310 34.310 35.218 -0.908 RESID 12 (V): H 7.923 7.923 7.466 0.457 RESID 13 (S): N 121.865 121.865 119.897 1.968 RESID 13 (S): HA 4.618 4.618 4.570 0.048 RESID 13 (S): CA 59.724 59.724 58.151 1.573 RESID 13 (S): CB 63.709 63.709 63.166 0.543 RESID 13 (S): H 8.880 8.880 8.850 0.030 RESID 14 (G): N 113.235 113.235 112.089 1.146 RESID 14 (G): CA 46.397 46.397 44.717 1.680 RESID 14 (G): H 8.283 8.283 8.164 0.119 RESID 15 (I): N 123.254 123.254 119.367 3.887 RESID 15 (I): HA 4.807 4.807 4.579 0.228 RESID 15 (I): CA 59.373 59.373 58.423 0.950 RESID 15 (I): CB 41.731 41.731 39.365 2.366 RESID 15 (I): H 8.305 8.305 8.575 -0.270 RESID 16 (I): N 128.582 128.582 127.066 1.516 RESID 16 (I): HA 4.966 4.966 4.952 0.014 RESID 16 (I): CA 59.827 59.827 59.419 0.408 RESID 16 (I): CB 41.896 41.896 41.504 0.392 RESID 16 (I): H 9.425 9.425 8.788 0.637 RESID 17 (A): N 128.450 128.450 131.277 -2.827 RESID 17 (A): HA 5.092 5.092 5.004 0.088 RESID 17 (A): CA 51.225 51.225 50.109 1.116 RESID 17 (A): CB 22.309 22.309 21.253 1.056 RESID 17 (A): H 8.969 8.969 9.246 -0.277 RESID 18 (I): N 122.347 122.347 124.641 -2.294 RESID 18 (I): HA 4.573 4.573 4.413 0.160 RESID 18 (I): CA 60.692 60.692 60.933 -0.241 RESID 18 (I): CB 39.160 39.160 38.911 0.249 RESID 18 (I): H 8.663 8.663 8.751 -0.088 RESID 19 (N): N 128.337 128.337 126.385 1.952 RESID 19 (N): HA 5.065 5.065 4.956 0.109 RESID 19 (N): CA 51.685 51.685 52.617 -0.932 RESID 19 (N): CB 39.666 39.666 39.339 0.327 RESID 19 (N): H 9.375 9.375 9.225 0.150 RESID 20 (E): N 121.680 121.680 121.852 -0.172 RESID 20 (E): HA 4.692 4.692 4.491 0.201 RESID 20 (E): CA 55.920 55.920 56.489 -0.569 RESID 20 (E): CB 30.883 30.883 29.931 0.952 RESID 20 (E): H 9.037 9.037 8.430 0.607 RESID 21 (D): N 121.002 121.002 119.014 1.988 RESID 21 (D): HA 4.608 4.608 4.590 0.018 RESID 21 (D): CA 55.496 55.496 55.030 0.466 RESID 21 (D): CB 40.690 40.690 41.284 -0.594 RESID 21 (D): H 8.715 8.715 8.335 0.380 RESID 22 (V): N 113.093 113.093 116.225 -3.132 RESID 22 (V): HA 4.311 4.311 4.237 0.074 RESID 22 (V): CA 59.108 59.108 61.052 -1.944 RESID 22 (V): CB 34.034 34.034 32.953 1.081 RESID 22 (V): H 6.833 6.833 7.465 -0.632 RESID 23 (S): N 114.961 114.961 115.268 -0.307 RESID 23 (S): HA 4.730 4.730 4.342 0.388 RESID 23 (S): CA 53.648 53.648 60.852 -7.204 RESID 23 (S): CB 64.924 64.924 61.190 3.734 RESID 23 (S): H 8.044 8.044 8.395 -0.351 RESID 24 (P): HA 4.756 4.756 4.082 0.674 RESID 24 (P): CA 62.854 62.854 63.417 -0.563 RESID 24 (P): CB 34.798 34.798 31.971 2.827 RESID 25 (A): N 120.374 120.374 118.655 1.719 RESID 25 (A): HA 4.504 4.504 4.146 0.358 RESID 25 (A): CA 52.535 52.535 52.709 -0.174 RESID 25 (A): CB 20.714 20.714 18.625 2.089 RESID 25 (A): H 7.955 7.955 7.728 0.227 RESID 26 (E): N 115.442 115.442 120.891 -5.449 RESID 26 (E): HA 5.034 5.034 5.013 0.021 RESID 26 (E): CA 54.061 54.061 54.166 -0.105 RESID 26 (E): CB 34.528 34.528 34.283 0.245 RESID 26 (E): H 7.847 7.847 8.045 -0.198 RESID 27 (L): N 124.501 124.501 122.517 1.984 RESID 27 (L): HA 5.021 5.021 5.134 -0.113 RESID 27 (L): CA 53.585 53.585 53.690 -0.105 RESID 27 (L): CB 45.727 45.727 44.916 0.811 RESID 27 (L): H 8.878 8.878 9.004 -0.126 RESID 28 (T): N 121.690 121.690 123.735 -2.045 RESID 28 (T): HA 5.200 5.200 4.869 0.331 RESID 28 (T): CA 61.259 61.259 62.555 -1.296 RESID 28 (T): CB 71.693 71.693 70.413 1.280 RESID 28 (T): H 9.264 9.264 9.206 0.058 RESID 29 (W): N 129.692 129.692 127.162 2.530 RESID 29 (W): HA 5.417 5.417 5.375 0.042 RESID 29 (W): CA 55.805 55.805 55.933 -0.128 RESID 29 (W): CB 32.181 32.181 32.491 -0.310 RESID 29 (W): H 9.429 9.429 9.163 0.266 RESID 30 (R): N 126.426 126.426 127.175 -0.749 RESID 30 (R): HA 4.813 4.813 4.463 0.350 RESID 30 (R): CA 53.349 53.349 53.688 -0.339 RESID 30 (R): CB 33.832 33.832 33.047 0.785 RESID 30 (R): H 7.602 7.602 8.645 -1.043 RESID 31 (S): N 118.496 118.496 117.508 0.988 RESID 31 (S): HA 4.108 4.108 3.993 0.115 RESID 31 (S): CA 57.777 57.777 58.258 -0.481 RESID 31 (S): CB 64.221 64.221 63.822 0.400 RESID 31 (S): H 8.089 8.089 7.836 0.253 RESID 32 (T): N 119.210 119.210 118.501 0.709 RESID 32 (T): HA 3.855 3.855 4.071 -0.216 RESID 32 (T): CA 66.281 66.281 64.235 2.046 RESID 32 (T): CB 68.554 68.554 69.243 -0.689 RESID 32 (T): H 8.542 8.542 9.047 -0.505 RESID 33 (D): N 117.365 117.365 119.992 -2.627 RESID 33 (D): HA 4.614 4.614 4.700 -0.086 RESID 33 (D): CA 54.460 54.460 54.746 -0.286 RESID 33 (D): CB 41.103 41.103 40.779 0.324 RESID 33 (D): H 8.220 8.220 7.606 0.614 RESID 34 (G): N 107.685 107.685 109.714 -2.029 RESID 34 (G): CA 45.622 45.622 45.626 -0.004 RESID 34 (G): H 8.254 8.254 8.063 0.191 RESID 35 (D): N 118.050 118.050 119.842 -1.792 RESID 35 (D): HA 4.509 4.509 4.645 -0.136 RESID 35 (D): CA 54.826 54.826 54.789 0.036 RESID 35 (D): CB 41.168 41.168 41.134 0.034 RESID 35 (D): H 8.257 8.257 8.374 -0.117 RESID 36 (K): N 120.447 120.447 120.583 -0.136 RESID 36 (K): HA 4.813 4.813 4.625 0.188 RESID 36 (K): CA 55.533 55.533 55.905 -0.372 RESID 36 (K): CB 35.789 35.789 34.141 1.648 RESID 36 (K): H 7.757 7.757 7.887 -0.130 RESID 37 (V): N 121.785 121.785 123.798 -2.013 RESID 37 (V): HA 5.272 5.272 4.824 0.448 RESID 37 (V): CA 60.276 60.276 59.946 0.330 RESID 37 (V): CB 35.955 35.955 34.207 1.748 RESID 37 (V): H 8.535 8.535 8.484 0.051 RESID 38 (H): N 126.415 126.415 127.400 -0.985 RESID 38 (H): HA 5.047 5.047 5.166 -0.119 RESID 38 (H): CA 56.077 56.077 54.950 1.127 RESID 38 (H): CB 34.269 34.269 34.565 -0.296 RESID 38 (H): H 9.656 9.656 9.498 0.158 RESID 39 (T): N 124.285 124.285 118.222 6.063 RESID 39 (T): HA 5.138 5.138 5.117 0.021 RESID 39 (T): CA 61.509 61.509 60.802 0.707 RESID 39 (T): CB 71.004 71.004 71.283 -0.279 RESID 39 (T): H 8.349 8.349 7.970 0.379 RESID 40 (V): N 126.093 126.093 125.439 0.654 RESID 40 (V): HA 3.906 3.906 4.186 -0.280 RESID 40 (V): CA 60.445 60.445 61.612 -1.167 RESID 40 (V): CB 34.403 34.403 35.706 -1.303 RESID 40 (V): H 9.368 9.368 9.083 0.285 RESID 41 (V): N 130.582 130.582 128.339 2.243 RESID 41 (V): HA 3.973 3.973 4.021 -0.048 RESID 41 (V): CA 63.777 63.777 62.064 1.713 RESID 41 (V): CB 30.955 30.955 30.743 0.212 RESID 41 (V): H 9.031 9.031 8.693 0.338 RESID 42 (L): N 130.805 130.805 129.945 0.860 RESID 42 (L): HA 3.933 3.933 3.984 -0.051 RESID 42 (L): CA 58.672 58.672 57.284 1.388 RESID 42 (L): CB 40.971 40.971 41.305 -0.334 RESID 42 (L): H 9.178 9.178 8.537 0.641 RESID 43 (S): N 109.190 109.190 112.413 -3.223 RESID 43 (S): HA 3.913 3.913 4.301 -0.388 RESID 43 (S): CA 59.401 59.401 61.294 -1.893 RESID 43 (S): CB 61.407 61.407 63.304 -1.897 RESID 43 (S): H 6.954 6.954 7.690 -0.736 RESID 44 (T): N 110.305 110.305 114.460 -4.155 RESID 44 (T): HA 4.508 4.508 4.195 0.313 RESID 44 (T): CA 62.173 62.173 64.102 -1.929 RESID 44 (T): CB 69.990 69.990 69.310 0.680 RESID 44 (T): H 7.640 7.640 7.682 -0.042 RESID 45 (I): N 120.886 120.886 120.447 0.439 RESID 45 (I): HA 4.307 4.307 3.976 0.331 RESID 45 (I): CA 57.892 57.892 62.531 -4.639 RESID 45 (I): CB 36.526 36.526 37.306 -0.779 RESID 45 (I): H 7.100 7.100 7.250 -0.150 RESID 46 (D): N 126.383 126.383 124.921 1.462 RESID 46 (D): HA 4.690 4.690 4.730 -0.040 RESID 46 (D): CA 54.787 54.787 54.711 0.076 RESID 46 (D): CB 44.737 44.737 44.267 0.471 RESID 46 (D): H 9.315 9.315 9.145 0.170 RESID 47 (K): N 112.478 112.478 116.883 -4.405 RESID 47 (K): HA 4.720 4.720 4.618 0.102 RESID 47 (K): CA 54.531 54.531 54.258 0.273 RESID 47 (K): CB 36.758 36.758 36.029 0.729 RESID 47 (K): H 7.534 7.534 7.709 -0.175 RESID 48 (L): N 123.049 123.049 117.859 5.190 RESID 48 (L): HA 5.150 5.150 5.189 -0.039 RESID 48 (L): CA 53.196 53.196 54.508 -1.312 RESID 48 (L): CB 44.860 44.860 43.699 1.161 RESID 48 (L): H 8.743 8.743 8.492 0.251 RESID 49 (Q): N 123.258 123.258 122.170 1.088 RESID 49 (Q): HA 5.004 5.004 4.783 0.221 RESID 49 (Q): CA 53.594 53.594 53.978 -0.384 RESID 49 (Q): CB 33.068 33.068 33.578 -0.510 RESID 49 (Q): H 9.240 9.240 8.579 0.661 RESID 50 (A): N 123.940 123.940 123.271 0.669 RESID 50 (A): HA 5.712 5.712 5.076 0.636 RESID 50 (A): CA 50.008 50.008 51.023 -1.015 RESID 50 (A): CB 23.657 23.657 21.990 1.667 RESID 50 (A): H 8.961 8.961 8.278 0.683 RESID 51 (T): N 113.385 113.385 115.652 -2.267 RESID 51 (T): HA 4.400 4.400 4.415 -0.015 RESID 51 (T): CA 59.398 59.398 61.030 -1.632 RESID 51 (T): CB 68.031 68.031 68.707 -0.676 RESID 51 (T): H 8.278 8.278 8.598 -0.320 RESID 52 (P): HA 4.613 4.613 4.491 0.122 RESID 52 (P): CA 62.500 62.500 62.596 -0.096 RESID 52 (P): CB 32.600 32.600 32.177 0.423 RESID 53 (A): HA 4.044 4.044 4.100 -0.056 RESID 53 (A): CA 54.894 54.894 54.312 0.582 RESID 53 (A): CB 18.087 18.087 18.722 -0.635 RESID 54 (S): N 106.351 106.351 112.157 -5.806 RESID 54 (S): HA 4.249 4.249 4.286 -0.037 RESID 54 (S): CA 58.090 58.090 58.802 -0.712 RESID 54 (S): CB 63.085 63.085 63.084 0.001 RESID 54 (S): H 7.652 7.652 8.053 -0.401 RESID 55 (S): N 116.965 116.965 117.187 -0.222 RESID 55 (S): HA 4.481 4.481 4.359 0.122 RESID 55 (S): CA 57.450 57.450 58.382 -0.932 RESID 55 (S): CB 64.152 64.152 64.064 0.089 RESID 55 (S): H 7.621 7.621 7.538 0.083 RESID 56 (E): N 125.504 125.504 125.402 0.102 RESID 56 (E): HA 4.165 4.165 4.090 0.075 RESID 56 (E): CA 57.790 57.790 58.259 -0.469 RESID 56 (E): CB 29.380 29.380 29.706 -0.326 RESID 56 (E): H 8.900 8.900 8.686 0.214 RESID 57 (K): N 118.852 118.852 118.223 0.629 RESID 57 (K): HA 4.271 4.271 4.561 -0.290 RESID 57 (K): CA 55.301 55.301 54.724 0.577 RESID 57 (K): CB 33.406 33.406 32.951 0.455 RESID 57 (K): H 8.046 8.046 7.543 0.503 RESID 58 (M): N 124.569 124.569 125.036 -0.467 RESID 58 (M): HA 4.298 4.298 4.679 -0.381 RESID 58 (M): CA 55.097 55.097 55.381 -0.284 RESID 58 (M): CB 34.898 34.898 33.565 1.333 RESID 58 (M): H 8.828 8.828 8.777 0.051 RESID 59 (M): N 120.987 120.987 120.746 0.241 RESID 59 (M): HA 5.770 5.770 5.293 0.477 RESID 59 (M): CA 54.710 54.710 54.849 -0.139 RESID 59 (M): CB 39.417 39.417 37.370 2.047 RESID 59 (M): H 8.373 8.373 8.806 -0.433 RESID 60 (L): N 118.365 118.365 120.817 -2.452 RESID 60 (L): HA 5.601 5.601 5.073 0.528 RESID 60 (L): CA 52.986 52.986 53.849 -0.863 RESID 60 (L): CB 47.341 47.341 45.662 1.679 RESID 60 (L): H 9.029 9.029 8.462 0.567 RESID 61 (R): N 121.269 121.269 119.908 1.361 RESID 61 (R): HA 5.443 5.443 4.514 0.929 RESID 61 (R): CA 54.634 54.634 54.731 -0.097 RESID 61 (R): CB 34.722 34.722 33.252 1.470 RESID 61 (R): H 6.284 6.284 9.200 -2.916 RESID 62 (L): N 126.662 126.662 120.776 5.886 RESID 62 (L): HA 5.045 5.045 4.988 0.057 RESID 62 (L): CA 54.249 54.249 52.868 1.381 RESID 62 (L): CB 43.062 43.062 44.549 -1.487 RESID 62 (L): H 9.255 9.255 8.725 0.530 RESID 63 (I): N 123.421 123.421 120.932 2.489 RESID 63 (I): HA 4.605 4.605 4.446 0.159 RESID 63 (I): CA 59.838 59.838 58.705 1.133 RESID 63 (I): CB 38.721 38.721 38.656 0.065 RESID 63 (I): H 8.938 8.938 9.062 -0.124 RESID 64 (G): N 115.528 115.528 113.644 1.884 RESID 64 (G): CA 45.584 45.584 44.382 1.202 RESID 64 (G): H 9.326 9.326 8.907 0.419 RESID 65 (K): N 119.432 119.432 120.330 -0.898 RESID 65 (K): HA 4.289 4.289 4.218 0.071 RESID 65 (K): CA 56.602 56.602 57.156 -0.553 RESID 65 (K): CB 34.433 34.433 34.147 0.286 RESID 65 (K): H 8.347 8.347 7.989 0.358 RESID 66 (V): N 122.174 122.174 118.733 3.441 RESID 66 (V): HA 4.082 4.082 4.264 -0.182 RESID 66 (V): CA 62.229 62.229 61.298 0.931 RESID 66 (V): CB 33.298 33.298 33.895 -0.597 RESID 66 (V): H 8.627 8.627 8.136 0.491 RESID 67 (D): N 125.488 125.488 121.542 3.946 RESID 67 (D): HA 4.708 4.708 4.874 -0.166 RESID 67 (D): CA 53.107 53.107 53.958 -0.851 RESID 67 (D): CB 40.988 40.988 41.482 -0.494 RESID 67 (D): H 8.450 8.450 8.743 -0.293 RESID 68 (E): N 124.482 124.482 120.081 4.401 RESID 68 (E): HA 4.103 4.103 4.362 -0.259 RESID 68 (E): CA 57.718 57.718 56.216 1.502 RESID 68 (E): CB 29.619 29.619 28.135 1.484 RESID 68 (E): H 8.748 8.748 8.381 0.367 RESID 69 (S): N 115.608 115.608 115.878 -0.270 RESID 69 (S): HA 4.321 4.321 4.616 -0.295 RESID 69 (S): CA 60.088 60.088 58.482 1.606 RESID 69 (S): CB 63.235 63.235 64.072 -0.837 RESID 69 (S): H 8.488 8.488 8.286 0.202 RESID 70 (K): N 121.729 121.729 120.798 0.931 RESID 70 (K): HA 4.400 4.400 4.353 0.047 RESID 70 (K): CA 55.358 55.358 56.659 -1.301 RESID 70 (K): CB 32.498 32.498 33.577 -1.079 RESID 70 (K): H 7.698 7.698 7.967 -0.269 RESID 71 (K): N 121.014 121.014 122.776 -1.762 RESID 71 (K): HA 4.389 4.389 4.154 0.235 RESID 71 (K): CA 56.609 56.609 56.897 -0.288 RESID 71 (K): CB 33.261 33.261 32.734 0.527 RESID 71 (K): H 7.754 7.754 8.269 -0.515 RESID 72 (R): N 122.136 122.136 121.432 0.704 RESID 72 (R): HA 4.576 4.576 4.404 0.172 RESID 72 (R): CA 55.033 55.033 54.244 0.789 RESID 72 (R): CB 32.195 32.195 33.720 -1.525 RESID 72 (R): H 8.400 8.400 8.346 0.054 RESID 73 (K): N 121.365 121.365 121.047 0.318 RESID 73 (K): HA 4.881 4.881 4.197 0.684 RESID 73 (K): CA 55.369 55.369 56.702 -1.333 RESID 73 (K): CB 34.567 34.567 30.784 3.783 RESID 73 (K): H 8.399 8.399 8.529 -0.130 RESID 74 (D): N 122.006 122.006 124.721 -2.715 RESID 74 (D): HA 4.640 4.640 4.839 -0.199 RESID 74 (D): CA 52.882 52.882 54.468 -1.585 RESID 74 (D): CB 40.407 40.407 42.393 -1.986 RESID 74 (D): H 8.570 8.570 8.241 0.329 RESID 75 (N): N 116.314 116.314 120.464 -4.150 RESID 75 (N): HA 4.541 4.541 4.703 -0.162 RESID 75 (N): CA 54.798 54.798 53.787 1.011 RESID 75 (N): CB 38.242 38.242 39.414 -1.172 RESID 75 (N): H 8.417 8.417 8.397 0.020 RESID 76 (E): N 119.074 119.074 118.076 0.998 RESID 76 (E): HA 4.372 4.372 4.501 -0.129 RESID 76 (E): CA 56.163 56.163 56.638 -0.475 RESID 76 (E): CB 30.203 30.203 31.506 -1.302 RESID 76 (E): H 8.166 8.166 8.668 -0.502 RESID 77 (G): N 107.105 107.105 108.338 -1.233 RESID 77 (G): CA 45.278 45.278 45.311 -0.033 RESID 77 (G): H 8.115 8.115 7.961 0.154 RESID 78 (N): N 119.847 119.847 117.501 2.346 RESID 78 (N): HA 4.741 4.741 4.426 0.315 RESID 78 (N): CA 52.832 52.832 54.075 -1.244 RESID 78 (N): CB 39.118 39.118 38.193 0.925 RESID 78 (N): H 8.545 8.545 8.447 0.098 RESID 79 (E): N 121.696 121.696 119.900 1.796 RESID 79 (E): HA 4.459 4.459 4.508 -0.049 RESID 79 (E): CA 56.747 56.747 54.788 1.959 RESID 79 (E): CB 30.605 30.605 28.633 1.972 RESID 79 (E): H 8.681 8.681 8.505 0.176 RESID 80 (V): N 123.885 123.885 116.687 7.198 RESID 80 (V): HA 4.238 4.238 3.840 0.398 RESID 80 (V): CA 61.531 61.531 63.032 -1.501 RESID 80 (V): CB 33.500 33.500 32.502 0.998 RESID 80 (V): H 8.551 8.551 7.480 1.071 RESID 81 (V): N 126.595 126.595 122.441 4.154 RESID 81 (V): HA 4.419 4.419 4.036 0.383 RESID 81 (V): CA 59.529 59.529 61.163 -1.634 RESID 81 (V): CB 32.822 32.822 32.361 0.461 RESID 81 (V): H 8.397 8.397 8.331 0.066 RESID 82 (P): HA 4.421 4.421 4.269 0.152 RESID 82 (P): CA 62.661 62.661 63.712 -1.051 RESID 82 (P): CB 32.336 32.336 30.895 1.441 RESID 83 (K): N 121.854 121.854 124.401 -2.547 RESID 83 (K): HA 4.562 4.562 4.115 0.447 RESID 83 (K): CA 53.596 53.596 55.865 -2.269 RESID 83 (K): CB 32.408 32.408 32.600 -0.192 RESID 83 (K): H 8.309 8.309 7.868 0.441 RESID 84 (P): HA 4.303 4.303 4.508 -0.205 RESID 84 (P): CA 62.543 62.543 62.630 -0.087 RESID 84 (P): CB 32.729 32.729 33.038 -0.309 RESID 85 (Q): N 121.286 121.286 118.087 3.199 RESID 85 (Q): HA 4.143 4.143 4.561 -0.418 RESID 85 (Q): CA 56.055 56.055 55.233 0.822 RESID 85 (Q): CB 29.738 29.738 32.545 -2.807 RESID 85 (Q): H 8.461 8.461 8.622 -0.161 RESID 86 (R): N 120.981 120.981 121.968 -0.987 RESID 86 (R): HA 5.167 5.167 4.898 0.269 RESID 86 (R): CA 54.514 54.514 55.510 -0.996 RESID 86 (R): CB 33.327 33.327 31.395 1.932 RESID 86 (R): H 8.247 8.247 8.389 -0.142 RESID 87 (H): N 120.562 120.562 124.820 -4.258 RESID 87 (H): HA 4.724 4.724 4.913 -0.189 RESID 87 (H): CA 54.106 54.106 55.067 -0.961 RESID 87 (H): CB 33.449 33.449 32.451 0.998 RESID 87 (H): H 8.613 8.613 8.434 0.179 RESID 88 (M): N 126.389 126.389 118.478 7.911 RESID 88 (M): HA 5.284 5.284 4.483 0.801 RESID 88 (M): CA 54.720 54.720 54.205 0.515 RESID 88 (M): CB 36.014 36.014 35.766 0.248 RESID 88 (M): H 8.732 8.732 8.401 0.331 RESID 89 (F): N 122.260 122.260 119.646 2.614 RESID 89 (F): HA 5.192 5.192 5.057 0.135 RESID 89 (F): CA 56.246 56.246 55.324 0.922 RESID 89 (F): CB 44.171 44.171 42.054 2.117 RESID 89 (F): H 9.005 9.005 8.984 0.021 RESID 90 (S): N 115.889 115.889 115.155 0.734 RESID 90 (S): HA 5.637 5.637 4.940 0.697 RESID 90 (S): CA 56.750 56.750 58.250 -1.500 RESID 90 (S): CB 64.977 64.977 64.337 0.640 RESID 90 (S): H 8.652 8.652 9.048 -0.396 RESID 91 (F): N 120.746 120.746 122.283 -1.537 RESID 91 (F): HA 4.879 4.879 4.776 0.103 RESID 91 (F): CA 57.418 57.418 57.473 -0.055 RESID 91 (F): CB 43.524 43.524 43.652 -0.128 RESID 91 (F): H 8.970 8.970 8.117 0.853 RESID 92 (N): N 115.909 115.909 117.651 -1.742 RESID 92 (N): HA 5.091 5.091 4.956 0.135 RESID 92 (N): CA 52.517 52.517 53.285 -0.768 RESID 92 (N): CB 39.934 39.934 40.155 -0.221 RESID 92 (N): H 9.113 9.113 8.922 0.191 RESID 93 (N): N 118.503 118.503 116.908 1.595 RESID 93 (N): HA 4.900 4.900 4.893 0.008 RESID 93 (N): CA 53.078 53.078 53.202 -0.124 RESID 93 (N): CB 41.874 41.874 41.544 0.330 RESID 93 (N): H 7.266 7.266 8.038 -0.772 RESID 94 (R): N 130.177 130.177 122.583 7.594 RESID 94 (R): HA 3.857 3.857 4.260 -0.403 RESID 94 (R): CA 59.154 59.154 58.704 0.450 RESID 94 (R): CB 30.101 30.101 30.654 -0.553 RESID 94 (R): H 9.309 9.309 8.718 0.591 RESID 95 (T): N 115.564 115.564 116.797 -1.233 RESID 95 (T): HA 4.008 4.008 4.185 -0.177 RESID 95 (T): CA 66.418 66.418 65.815 0.603 RESID 95 (T): CB 67.841 67.841 68.161 -0.320 RESID 95 (T): H 7.970 7.970 8.373 -0.403 RESID 96 (V): N 121.776 121.776 121.035 0.741 RESID 96 (V): HA 3.777 3.777 3.818 -0.041 RESID 96 (V): CA 66.018 66.018 66.072 -0.054 RESID 96 (V): CB 32.273 32.273 31.658 0.615 RESID 96 (V): H 7.585 7.585 7.973 -0.388 RESID 97 (M): N 117.500 117.500 117.116 0.384 RESID 97 (M): HA 2.353 2.353 3.977 -1.624 RESID 97 (M): CA 59.703 59.703 58.633 1.070 RESID 97 (M): CB 32.302 32.302 32.004 0.298 RESID 97 (M): H 7.324 7.324 7.493 -0.169 RESID 98 (D): N 118.161 118.161 120.901 -2.740 RESID 98 (D): HA 4.281 4.281 4.319 -0.038 RESID 98 (D): CA 57.434 57.434 57.877 -0.443 RESID 98 (D): CB 39.964 39.964 40.197 -0.232 RESID 98 (D): H 8.705 8.705 8.222 0.483 RESID 99 (N): N 120.218 120.218 117.512 2.706 RESID 99 (N): HA 4.451 4.451 4.535 -0.084 RESID 99 (N): CA 55.838 55.838 55.675 0.163 RESID 99 (N): CB 38.401 38.401 38.679 -0.278 RESID 99 (N): H 8.094 8.094 7.605 0.489 RESID 100 (I): N 121.139 121.139 120.487 0.652 RESID 100 (I): HA 3.635 3.635 3.855 -0.220 RESID 100 (I): CA 62.888 62.888 63.305 -0.417 RESID 100 (I): CB 35.731 35.731 37.172 -1.441 RESID 100 (I): H 8.035 8.035 7.145 0.890 RESID 101 (K): N 120.778 120.778 120.697 0.081 RESID 101 (K): HA 3.642 3.642 3.933 -0.291 RESID 101 (K): CA 60.381 60.381 60.149 0.232 RESID 101 (K): CB 32.801 32.801 32.429 0.372 RESID 101 (K): H 8.911 8.911 8.064 0.847 RESID 102 (M): N 116.806 116.806 116.230 0.576 RESID 102 (M): HA 4.183 4.183 4.196 -0.013 RESID 102 (M): CA 58.598 58.598 59.308 -0.710 RESID 102 (M): CB 32.203 32.203 32.081 0.122 RESID 102 (M): H 8.043 8.043 7.841 0.202 RESID 103 (T): N 117.934 117.934 117.297 0.637 RESID 103 (T): HA 3.851 3.851 4.055 -0.204 RESID 103 (T): CA 66.460 66.460 65.895 0.565 RESID 103 (T): CB 68.233 68.233 68.320 -0.087 RESID 103 (T): H 7.683 7.683 7.126 0.557 RESID 104 (L): N 119.371 119.371 122.445 -3.074 RESID 104 (L): HA 3.872 3.872 3.956 -0.084 RESID 104 (L): CA 58.007 58.007 59.099 -1.092 RESID 104 (L): CB 42.997 42.997 41.685 1.312 RESID 104 (L): H 8.542 8.542 8.188 0.354 RESID 105 (Q): N 118.153 118.153 116.040 2.113 RESID 105 (Q): HA 3.907 3.907 3.930 -0.023 RESID 105 (Q): CA 59.305 59.305 59.031 0.274 RESID 105 (Q): CB 28.375 28.375 28.237 0.138 RESID 105 (Q): H 8.726 8.726 8.428 0.298 RESID 106 (Q): N 118.162 118.162 119.147 -0.985 RESID 106 (Q): HA 4.052 4.052 4.126 -0.074 RESID 106 (Q): CA 58.747 58.747 58.354 0.393 RESID 106 (Q): CB 28.417 28.417 29.191 -0.774 RESID 106 (Q): H 7.588 7.588 7.530 0.058 RESID 107 (I): N 120.255 120.255 121.379 -1.124 RESID 107 (I): HA 3.461 3.461 3.342 0.119 RESID 107 (I): CA 65.536 65.536 65.976 -0.440 RESID 107 (I): CB 39.172 39.172 37.918 1.254 RESID 107 (I): H 7.816 7.816 8.481 -0.665 RESID 108 (I): N 117.519 117.519 117.050 0.469 RESID 108 (I): HA 3.789 3.789 3.861 -0.072 RESID 108 (I): CA 65.619 65.619 64.752 0.867 RESID 108 (I): CB 38.319 38.319 37.779 0.540 RESID 108 (I): H 8.727 8.727 8.376 0.351 RESID 109 (S): N 114.275 114.275 114.014 0.261 RESID 109 (S): HA 4.204 4.204 4.325 -0.121 RESID 109 (S): CA 61.715 61.715 60.338 1.377 RESID 109 (S): CB 62.696 62.696 63.642 -0.946 RESID 109 (S): H 7.836 7.836 7.431 0.405 RESID 110 (R): N 121.119 121.119 120.871 0.248 RESID 110 (R): HA 4.114 4.114 3.994 0.120 RESID 110 (R): CA 58.274 58.274 59.101 -0.827 RESID 110 (R): CB 29.794 29.794 30.319 -0.525 RESID 110 (R): H 7.552 7.552 8.159 -0.607 RESID 111 (Y): N 117.159 117.159 115.052 2.107 RESID 111 (Y): HA 4.771 4.771 4.606 0.165 RESID 111 (Y): CA 57.679 57.679 56.438 1.241 RESID 111 (Y): CB 37.584 37.584 37.046 0.538 RESID 111 (Y): H 7.455 7.455 7.647 -0.192 RESID 112 (K): N 121.022 121.022 119.401 1.621 RESID 112 (K): HA 4.350 4.350 4.284 0.066 RESID 112 (K): CA 57.422 57.422 58.163 -0.741 RESID 112 (K): CB 32.969 32.969 32.837 0.132 RESID 112 (K): H 7.767 7.767 7.377 0.390 RESID 113 (D): N 120.691 120.691 118.665 2.026 RESID 113 (D): HA 4.622 4.622 4.594 0.028 RESID 113 (D): CA 54.316 54.316 56.057 -1.741 RESID 113 (D): CB 41.040 41.040 40.917 0.123 RESID 113 (D): H 8.284 8.284 7.982 0.302 RESID 114 (A): N 123.637 123.637 121.823 1.814 RESID 114 (A): HA 4.341 4.341 4.191 0.150 RESID 114 (A): CA 52.958 52.958 53.819 -0.862 RESID 114 (A): CB 18.898 18.898 19.317 -0.419 RESID 114 (A): H 8.025 8.025 7.846 0.179 N HA C CA CB H RESID 4 (S): 0.076 1.144 ----- -2.492 2.208 -0.735 RESID 5 (G): 0.814 ----- ----- 0.537 ----- 0.081 RESID 6 (A): 2.604 0.662 ----- -0.112 -0.039 0.146 RESID 7 (A): -5.595 0.763 ----- 0.416 2.207 -0.044 RESID 8 (I): 1.627 -0.308 ----- -0.245 0.777 0.458 RESID 9 (F): 1.826 -0.555 ----- 0.823 -1.910 0.328 RESID 10 (E): 0.543 -0.499 ----- -0.344 -0.942 -0.094 RESID 11 (K): -10.451 -0.577 ----- 1.253 -1.492 -0.642 RESID 12 (V): 4.559 -0.001 ----- 0.844 -0.908 0.457 RESID 13 (S): 1.968 0.048 ----- 1.573 0.543 0.030 RESID 14 (G): 1.146 ----- ----- 1.680 ----- 0.119 RESID 15 (I): 3.887 0.228 ----- 0.950 2.366 -0.270 RESID 16 (I): 1.516 0.014 ----- 0.408 0.392 0.637 RESID 17 (A): -2.827 0.088 ----- 1.116 1.056 -0.277 RESID 18 (I): -2.294 0.160 ----- -0.241 0.249 -0.088 RESID 19 (N): 1.952 0.109 ----- -0.932 0.327 0.150 RESID 20 (E): -0.172 0.201 ----- -0.569 0.952 0.607 RESID 21 (D): 1.988 0.018 ----- 0.466 -0.594 0.380 RESID 22 (V): -3.132 0.074 ----- -1.944 1.081 -0.632 RESID 23 (S): -0.307 0.388 ----- -7.204 3.734 -0.351 RESID 24 (P): ----- 0.674 ----- -0.563 2.827 ----- RESID 25 (A): 1.719 0.358 ----- -0.174 2.089 0.227 RESID 26 (E): -5.449 0.021 ----- -0.105 0.245 -0.198 RESID 27 (L): 1.984 -0.113 ----- -0.105 0.811 -0.126 RESID 28 (T): -2.045 0.331 ----- -1.296 1.280 0.058 RESID 29 (W): 2.530 0.042 ----- -0.128 -0.310 0.266 RESID 30 (R): -0.749 0.350 ----- -0.339 0.785 -1.043 RESID 31 (S): 0.988 0.115 ----- -0.481 0.400 0.253 RESID 32 (T): 0.709 -0.216 ----- 2.046 -0.689 -0.505 RESID 33 (D): -2.627 -0.086 ----- -0.286 0.324 0.614 RESID 34 (G): -2.029 ----- ----- -0.004 ----- 0.191 RESID 35 (D): -1.792 -0.136 ----- 0.036 0.034 -0.117 RESID 36 (K): -0.136 0.188 ----- -0.372 1.648 -0.130 RESID 37 (V): -2.013 0.448 ----- 0.330 1.748 0.051 RESID 38 (H): -0.985 -0.119 ----- 1.127 -0.296 0.158 RESID 39 (T): 6.063 0.021 ----- 0.707 -0.279 0.379 RESID 40 (V): 0.654 -0.280 ----- -1.167 -1.303 0.285 RESID 41 (V): 2.243 -0.048 ----- 1.713 0.212 0.338 RESID 42 (L): 0.860 -0.051 ----- 1.388 -0.334 0.641 RESID 43 (S): -3.223 -0.388 ----- -1.893 -1.897 -0.736 RESID 44 (T): -4.155 0.313 ----- -1.929 0.680 -0.042 RESID 45 (I): 0.439 0.331 ----- -4.639 -0.779 -0.150 RESID 46 (D): 1.462 -0.040 ----- 0.076 0.471 0.170 RESID 47 (K): -4.405 0.102 ----- 0.273 0.729 -0.175 RESID 48 (L): 5.190 -0.039 ----- -1.312 1.161 0.251 RESID 49 (Q): 1.088 0.221 ----- -0.384 -0.510 0.661 RESID 50 (A): 0.669 0.636 ----- -1.015 1.667 0.683 RESID 51 (T): -2.267 -0.015 ----- -1.632 -0.676 -0.320 RESID 52 (P): ----- 0.122 ----- -0.096 0.423 ----- RESID 53 (A): ----- -0.056 ----- 0.582 -0.635 ----- RESID 54 (S): -5.806 -0.037 ----- -0.712 0.001 -0.401 RESID 55 (S): -0.222 0.122 ----- -0.932 0.089 0.083 RESID 56 (E): 0.102 0.075 ----- -0.469 -0.326 0.214 RESID 57 (K): 0.629 -0.290 ----- 0.577 0.455 0.503 RESID 58 (M): -0.467 -0.381 ----- -0.284 1.333 0.051 RESID 59 (M): 0.241 0.477 ----- -0.139 2.047 -0.433 RESID 60 (L): -2.452 0.528 ----- -0.863 1.679 0.567 RESID 61 (R): 1.361 0.929 ----- -0.097 1.470 -2.916 RESID 62 (L): 5.886 0.057 ----- 1.381 -1.487 0.530 RESID 63 (I): 2.489 0.159 ----- 1.133 0.065 -0.124 RESID 64 (G): 1.884 ----- ----- 1.202 ----- 0.419 RESID 65 (K): -0.898 0.071 ----- -0.553 0.286 0.358 RESID 66 (V): 3.441 -0.182 ----- 0.931 -0.597 0.491 RESID 67 (D): 3.946 -0.166 ----- -0.851 -0.494 -0.293 RESID 68 (E): 4.401 -0.259 ----- 1.502 1.484 0.367 RESID 69 (S): -0.270 -0.295 ----- 1.606 -0.837 0.202 RESID 70 (K): 0.931 0.047 ----- -1.301 -1.079 -0.269 RESID 71 (K): -1.762 0.235 ----- -0.288 0.527 -0.515 RESID 72 (R): 0.704 0.172 ----- 0.789 -1.525 0.054 RESID 73 (K): 0.318 0.684 ----- -1.333 3.783 -0.130 RESID 74 (D): -2.715 -0.199 ----- -1.585 -1.986 0.329 RESID 75 (N): -4.150 -0.162 ----- 1.011 -1.172 0.020 RESID 76 (E): 0.998 -0.129 ----- -0.475 -1.302 -0.502 RESID 77 (G): -1.233 ----- ----- -0.033 ----- 0.154 RESID 78 (N): 2.346 0.315 ----- -1.244 0.925 0.098 RESID 79 (E): 1.796 -0.049 ----- 1.959 1.972 0.176 RESID 80 (V): 7.198 0.398 ----- -1.501 0.998 1.071 RESID 81 (V): 4.154 0.383 ----- -1.634 0.461 0.066 RESID 82 (P): ----- 0.152 ----- -1.051 1.441 ----- RESID 83 (K): -2.547 0.447 ----- -2.269 -0.192 0.441 RESID 84 (P): ----- -0.205 ----- -0.087 -0.309 ----- RESID 85 (Q): 3.199 -0.418 ----- 0.822 -2.807 -0.161 RESID 86 (R): -0.987 0.269 ----- -0.996 1.932 -0.142 RESID 87 (H): -4.258 -0.189 ----- -0.961 0.998 0.179 RESID 88 (M): 7.911 0.801 ----- 0.515 0.248 0.331 RESID 89 (F): 2.614 0.135 ----- 0.922 2.117 0.021 RESID 90 (S): 0.734 0.697 ----- -1.500 0.640 -0.396 RESID 91 (F): -1.537 0.103 ----- -0.055 -0.128 0.853 RESID 92 (N): -1.742 0.135 ----- -0.768 -0.221 0.191 RESID 93 (N): 1.595 0.008 ----- -0.124 0.330 -0.772 RESID 94 (R): 7.594 -0.403 ----- 0.450 -0.553 0.591 RESID 95 (T): -1.233 -0.177 ----- 0.603 -0.320 -0.403 RESID 96 (V): 0.741 -0.041 ----- -0.054 0.615 -0.388 RESID 97 (M): 0.384 -1.624 ----- 1.070 0.298 -0.169 RESID 98 (D): -2.740 -0.038 ----- -0.443 -0.232 0.483 RESID 99 (N): 2.706 -0.084 ----- 0.163 -0.278 0.489 RESID 100 (I): 0.652 -0.220 ----- -0.417 -1.441 0.890 RESID 101 (K): 0.081 -0.291 ----- 0.232 0.372 0.847 RESID 102 (M): 0.576 -0.013 ----- -0.710 0.122 0.202 RESID 103 (T): 0.637 -0.204 ----- 0.565 -0.087 0.557 RESID 104 (L): -3.074 -0.084 ----- -1.092 1.312 0.354 RESID 105 (Q): 2.113 -0.023 ----- 0.274 0.138 0.298 RESID 106 (Q): -0.985 -0.074 ----- 0.393 -0.774 0.058 RESID 107 (I): -1.124 0.119 ----- -0.440 1.254 -0.665 RESID 108 (I): 0.469 -0.072 ----- 0.867 0.540 0.351 RESID 109 (S): 0.261 -0.121 ----- 1.377 -0.946 0.405 RESID 110 (R): 0.248 0.120 ----- -0.827 -0.525 -0.607 RESID 111 (Y): 2.107 0.165 ----- 1.241 0.538 -0.192 RESID 112 (K): 1.621 0.066 ----- -0.741 0.132 0.390 RESID 113 (D): 2.026 0.028 ----- -1.741 0.123 0.302 RESID 114 (A): 1.814 0.150 ----- -0.862 -0.419 0.179 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 106 Average Difference: -0.351 +/- 2.886 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 117 Average Difference: -0.052 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 112 Average Difference: 0.205 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.204 ppm Count: 107 Average Difference: -0.296 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 106 Average Difference: -0.063 +/- 0.501 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.218 0.453 RESID 3 (H): CA 56.018 56.018 56.881 -0.863 RESID 3 (H): CB 31.012 31.012 28.612 2.400 RESID 4 (S): N 113.582 113.582 114.201 -0.619 RESID 4 (S): HA 5.476 5.476 5.113 0.363 RESID 4 (S): CA 56.911 56.911 57.841 -0.930 RESID 4 (S): CB 66.007 66.007 66.388 -0.381 RESID 4 (S): H 7.846 7.846 8.071 -0.225 RESID 5 (G): N 106.287 106.287 107.072 -0.785 RESID 5 (G): CA 45.598 45.598 45.648 -0.050 RESID 5 (G): H 8.370 8.370 8.171 0.199 RESID 6 (A): N 125.234 125.234 126.109 -0.875 RESID 6 (A): HA 4.944 4.944 4.531 0.413 RESID 6 (A): CA 52.724 52.724 52.542 0.182 RESID 6 (A): CB 19.191 19.191 18.762 0.429 RESID 6 (A): H 8.641 8.641 8.734 -0.093 RESID 7 (A): N 120.006 120.006 126.754 -6.748 RESID 7 (A): HA 4.646 4.646 4.149 0.497 RESID 7 (A): CA 51.586 51.586 48.949 2.637 RESID 7 (A): CB 23.812 23.812 21.978 1.834 RESID 7 (A): H 8.383 8.383 7.944 0.439 RESID 8 (I): N 125.510 125.510 121.987 3.523 RESID 8 (I): HA 4.983 4.983 5.321 -0.338 RESID 8 (I): CA 60.045 60.045 60.498 -0.454 RESID 8 (I): CB 39.721 39.721 39.653 0.069 RESID 8 (I): H 9.350 9.350 8.569 0.781 RESID 9 (F): N 129.603 129.603 127.646 1.957 RESID 9 (F): HA 4.285 4.285 4.631 -0.346 RESID 9 (F): CA 56.230 56.230 55.628 0.602 RESID 9 (F): CB 39.649 39.649 41.546 -1.897 RESID 9 (F): H 8.451 8.451 8.354 0.097 RESID 10 (E): N 126.293 126.293 126.674 -0.381 RESID 10 (E): HA 3.170 3.170 3.733 -0.563 RESID 10 (E): CA 56.764 56.764 57.054 -0.290 RESID 10 (E): CB 26.641 26.641 28.188 -1.547 RESID 10 (E): H 8.689 8.689 8.390 0.299 RESID 11 (K): N 104.794 104.794 113.939 -9.145 RESID 11 (K): HA 3.397 3.397 4.003 -0.606 RESID 11 (K): CA 58.589 58.589 56.984 1.605 RESID 11 (K): CB 30.213 30.213 30.785 -0.572 RESID 11 (K): H 7.878 7.878 8.470 -0.592 RESID 12 (V): N 123.788 123.788 120.204 3.584 RESID 12 (V): HA 4.410 4.410 4.290 0.120 RESID 12 (V): CA 61.803 61.803 60.610 1.193 RESID 12 (V): CB 34.310 34.310 34.760 -0.450 RESID 12 (V): H 7.923 7.923 7.242 0.681 RESID 13 (S): N 121.865 121.865 122.175 -0.310 RESID 13 (S): HA 4.618 4.618 4.582 0.036 RESID 13 (S): CA 59.724 59.724 58.842 0.882 RESID 13 (S): CB 63.709 63.709 63.180 0.529 RESID 13 (S): H 8.880 8.880 8.950 -0.070 RESID 14 (G): N 113.235 113.235 111.276 1.959 RESID 14 (G): CA 46.397 46.397 44.936 1.461 RESID 14 (G): H 8.283 8.283 8.223 0.060 RESID 15 (I): N 123.254 123.254 119.260 3.994 RESID 15 (I): HA 4.807 4.807 4.462 0.345 RESID 15 (I): CA 59.373 59.373 58.518 0.855 RESID 15 (I): CB 41.731 41.731 39.411 2.320 RESID 15 (I): H 8.305 8.305 8.461 -0.156 RESID 16 (I): N 128.582 128.582 126.618 1.964 RESID 16 (I): HA 4.966 4.966 5.231 -0.265 RESID 16 (I): CA 59.827 59.827 59.089 0.738 RESID 16 (I): CB 41.896 41.896 41.871 0.025 RESID 16 (I): H 9.425 9.425 8.585 0.840 RESID 17 (A): N 128.450 128.450 129.190 -0.740 RESID 17 (A): HA 5.092 5.092 5.108 -0.016 RESID 17 (A): CA 51.225 51.225 50.580 0.645 RESID 17 (A): CB 22.309 22.309 22.306 0.003 RESID 17 (A): H 8.969 8.969 9.187 -0.218 RESID 18 (I): N 122.347 122.347 123.281 -0.934 RESID 18 (I): HA 4.573 4.573 4.911 -0.338 RESID 18 (I): CA 60.692 60.692 60.382 0.310 RESID 18 (I): CB 39.160 39.160 39.275 -0.115 RESID 18 (I): H 8.663 8.663 7.966 0.697 RESID 19 (N): N 128.337 128.337 126.367 1.970 RESID 19 (N): HA 5.065 5.065 4.996 0.069 RESID 19 (N): CA 51.685 51.685 52.280 -0.595 RESID 19 (N): CB 39.666 39.666 40.139 -0.473 RESID 19 (N): H 9.375 9.375 9.188 0.187 RESID 20 (E): N 121.680 121.680 123.036 -1.356 RESID 20 (E): HA 4.692 4.692 4.492 0.200 RESID 20 (E): CA 55.920 55.920 56.344 -0.424 RESID 20 (E): CB 30.883 30.883 29.598 1.285 RESID 20 (E): H 9.037 9.037 8.860 0.177 RESID 21 (D): N 121.002 121.002 118.863 2.139 RESID 21 (D): HA 4.608 4.608 4.565 0.043 RESID 21 (D): CA 55.496 55.496 55.670 -0.174 RESID 21 (D): CB 40.690 40.690 41.136 -0.446 RESID 21 (D): H 8.715 8.715 8.209 0.506 RESID 22 (V): N 113.093 113.093 118.244 -5.151 RESID 22 (V): HA 4.311 4.311 4.317 -0.006 RESID 22 (V): CA 59.108 59.108 60.485 -1.377 RESID 22 (V): CB 34.034 34.034 34.234 -0.200 RESID 22 (V): H 6.833 6.833 7.664 -0.831 RESID 23 (S): N 114.961 114.961 122.929 -7.968 RESID 23 (S): HA 4.730 4.730 4.065 0.665 RESID 23 (S): CA 53.648 53.648 62.308 -8.660 RESID 23 (S): CB 64.924 64.924 61.888 3.036 RESID 23 (S): H 8.044 8.044 8.762 -0.718 RESID 24 (P): HA 4.756 4.756 4.128 0.628 RESID 24 (P): CA 62.854 62.854 63.758 -0.903 RESID 24 (P): CB 34.798 34.798 31.844 2.954 RESID 25 (A): N 120.374 120.374 117.578 2.796 RESID 25 (A): HA 4.504 4.504 4.175 0.329 RESID 25 (A): CA 52.535 52.535 52.758 -0.223 RESID 25 (A): CB 20.714 20.714 18.684 2.030 RESID 25 (A): H 7.955 7.955 7.581 0.374 RESID 26 (E): N 115.442 115.442 118.045 -2.603 RESID 26 (E): HA 5.034 5.034 4.671 0.363 RESID 26 (E): CA 54.061 54.061 56.070 -2.009 RESID 26 (E): CB 34.528 34.528 34.105 0.423 RESID 26 (E): H 7.847 7.847 8.113 -0.266 RESID 27 (L): N 124.501 124.501 128.764 -4.263 RESID 27 (L): HA 5.021 5.021 5.215 -0.194 RESID 27 (L): CA 53.585 53.585 53.460 0.125 RESID 27 (L): CB 45.727 45.727 44.623 1.104 RESID 27 (L): H 8.878 8.878 8.348 0.530 RESID 28 (T): N 121.690 121.690 123.910 -2.220 RESID 28 (T): HA 5.200 5.200 4.738 0.462 RESID 28 (T): CA 61.259 61.259 61.697 -0.438 RESID 28 (T): CB 71.693 71.693 69.857 1.836 RESID 28 (T): H 9.264 9.264 9.220 0.044 RESID 29 (W): N 129.692 129.692 129.716 -0.024 RESID 29 (W): HA 5.417 5.417 5.300 0.117 RESID 29 (W): CA 55.805 55.805 55.642 0.163 RESID 29 (W): CB 32.181 32.181 32.267 -0.086 RESID 29 (W): H 9.429 9.429 8.990 0.439 RESID 30 (R): N 126.426 126.426 127.586 -1.160 RESID 30 (R): HA 4.813 4.813 4.631 0.182 RESID 30 (R): CA 53.349 53.349 53.630 -0.282 RESID 30 (R): CB 33.832 33.832 32.987 0.845 RESID 30 (R): H 7.602 7.602 8.672 -1.070 RESID 31 (S): N 118.496 118.496 117.997 0.499 RESID 31 (S): HA 4.108 4.108 3.987 0.121 RESID 31 (S): CA 57.777 57.777 58.159 -0.382 RESID 31 (S): CB 64.221 64.221 63.235 0.986 RESID 31 (S): H 8.089 8.089 8.012 0.077 RESID 32 (T): N 119.210 119.210 115.740 3.470 RESID 32 (T): HA 3.855 3.855 3.945 -0.090 RESID 32 (T): CA 66.281 66.281 64.854 1.427 RESID 32 (T): CB 68.554 68.554 68.894 -0.340 RESID 32 (T): H 8.542 8.542 8.775 -0.233 RESID 33 (D): N 117.365 117.365 119.212 -1.847 RESID 33 (D): HA 4.614 4.614 4.695 -0.081 RESID 33 (D): CA 54.460 54.460 54.439 0.021 RESID 33 (D): CB 41.103 41.103 42.184 -1.081 RESID 33 (D): H 8.220 8.220 8.384 -0.164 RESID 34 (G): N 107.685 107.685 106.256 1.429 RESID 34 (G): CA 45.622 45.622 44.859 0.763 RESID 34 (G): H 8.254 8.254 7.653 0.601 RESID 35 (D): N 118.050 118.050 120.771 -2.721 RESID 35 (D): HA 4.509 4.509 4.750 -0.241 RESID 35 (D): CA 54.826 54.826 54.464 0.362 RESID 35 (D): CB 41.168 41.168 42.718 -1.550 RESID 35 (D): H 8.257 8.257 8.978 -0.721 RESID 36 (K): N 120.447 120.447 121.152 -0.705 RESID 36 (K): HA 4.813 4.813 4.698 0.115 RESID 36 (K): CA 55.533 55.533 55.063 0.470 RESID 36 (K): CB 35.789 35.789 33.878 1.911 RESID 36 (K): H 7.757 7.757 7.910 -0.153 RESID 37 (V): N 121.785 121.785 122.349 -0.564 RESID 37 (V): HA 5.272 5.272 4.994 0.278 RESID 37 (V): CA 60.276 60.276 60.377 -0.101 RESID 37 (V): CB 35.955 35.955 34.418 1.537 RESID 37 (V): H 8.535 8.535 8.526 0.009 RESID 38 (H): N 126.415 126.415 127.343 -0.928 RESID 38 (H): HA 5.047 5.047 5.094 -0.047 RESID 38 (H): CA 56.077 56.077 55.580 0.497 RESID 38 (H): CB 34.269 34.269 33.872 0.397 RESID 38 (H): H 9.656 9.656 9.238 0.418 RESID 39 (T): N 124.285 124.285 119.443 4.842 RESID 39 (T): HA 5.138 5.138 5.286 -0.148 RESID 39 (T): CA 61.509 61.509 60.752 0.757 RESID 39 (T): CB 71.004 71.004 70.906 0.098 RESID 39 (T): H 8.349 8.349 7.887 0.462 RESID 40 (V): N 126.093 126.093 124.695 1.398 RESID 40 (V): HA 3.906 3.906 4.353 -0.447 RESID 40 (V): CA 60.445 60.445 60.452 -0.007 RESID 40 (V): CB 34.403 34.403 35.027 -0.624 RESID 40 (V): H 9.368 9.368 8.633 0.735 RESID 41 (V): N 130.582 130.582 128.499 2.083 RESID 41 (V): HA 3.973 3.973 4.021 -0.048 RESID 41 (V): CA 63.777 63.777 62.919 0.858 RESID 41 (V): CB 30.955 30.955 31.399 -0.444 RESID 41 (V): H 9.031 9.031 8.669 0.362 RESID 42 (L): N 130.805 130.805 130.080 0.725 RESID 42 (L): HA 3.933 3.933 3.979 -0.046 RESID 42 (L): CA 58.672 58.672 57.755 0.917 RESID 42 (L): CB 40.971 40.971 41.501 -0.530 RESID 42 (L): H 9.178 9.178 8.948 0.230 RESID 43 (S): N 109.190 109.190 114.821 -5.631 RESID 43 (S): HA 3.913 3.913 4.204 -0.291 RESID 43 (S): CA 59.401 59.401 61.507 -2.106 RESID 43 (S): CB 61.407 61.407 62.973 -1.566 RESID 43 (S): H 6.954 6.954 8.121 -1.167 RESID 44 (T): N 110.305 110.305 116.405 -6.100 RESID 44 (T): HA 4.508 4.508 4.125 0.383 RESID 44 (T): CA 62.173 62.173 64.825 -2.651 RESID 44 (T): CB 69.990 69.990 68.858 1.132 RESID 44 (T): H 7.640 7.640 7.654 -0.014 RESID 45 (I): N 120.886 120.886 119.731 1.155 RESID 45 (I): HA 4.307 4.307 3.760 0.547 RESID 45 (I): CA 57.892 57.892 62.371 -4.479 RESID 45 (I): CB 36.526 36.526 37.239 -0.713 RESID 45 (I): H 7.100 7.100 7.584 -0.484 RESID 46 (D): N 126.383 126.383 123.736 2.647 RESID 46 (D): HA 4.690 4.690 4.806 -0.116 RESID 46 (D): CA 54.787 54.787 54.743 0.044 RESID 46 (D): CB 44.737 44.737 44.472 0.265 RESID 46 (D): H 9.315 9.315 8.752 0.563 RESID 47 (K): N 112.478 112.478 118.228 -5.750 RESID 47 (K): HA 4.720 4.720 4.558 0.162 RESID 47 (K): CA 54.531 54.531 55.085 -0.554 RESID 47 (K): CB 36.758 36.758 34.599 2.159 RESID 47 (K): H 7.534 7.534 8.091 -0.557 RESID 48 (L): N 123.049 123.049 121.602 1.447 RESID 48 (L): HA 5.150 5.150 4.615 0.535 RESID 48 (L): CA 53.196 53.196 54.599 -1.403 RESID 48 (L): CB 44.860 44.860 44.596 0.264 RESID 48 (L): H 8.743 8.743 8.510 0.233 RESID 49 (Q): N 123.258 123.258 121.399 1.859 RESID 49 (Q): HA 5.004 5.004 4.625 0.379 RESID 49 (Q): CA 53.594 53.594 55.418 -1.824 RESID 49 (Q): CB 33.068 33.068 33.029 0.039 RESID 49 (Q): H 9.240 9.240 8.603 0.637 RESID 50 (A): N 123.940 123.940 126.047 -2.107 RESID 50 (A): HA 5.712 5.712 5.112 0.600 RESID 50 (A): CA 50.008 50.008 50.913 -0.905 RESID 50 (A): CB 23.657 23.657 22.061 1.596 RESID 50 (A): H 8.961 8.961 8.508 0.453 RESID 51 (T): N 113.385 113.385 113.470 -0.085 RESID 51 (T): HA 4.400 4.400 4.684 -0.284 RESID 51 (T): CA 59.398 59.398 60.232 -0.834 RESID 51 (T): CB 68.031 68.031 68.863 -0.832 RESID 51 (T): H 8.278 8.278 8.247 0.031 RESID 52 (P): HA 4.613 4.613 4.495 0.118 RESID 52 (P): CA 62.500 62.500 62.557 -0.057 RESID 52 (P): CB 32.600 32.600 32.211 0.389 RESID 53 (A): HA 4.044 4.044 4.103 -0.059 RESID 53 (A): CA 54.894 54.894 54.427 0.467 RESID 53 (A): CB 18.087 18.087 18.743 -0.656 RESID 54 (S): N 106.351 106.351 111.987 -5.636 RESID 54 (S): HA 4.249 4.249 4.327 -0.078 RESID 54 (S): CA 58.090 58.090 59.340 -1.250 RESID 54 (S): CB 63.085 63.085 63.307 -0.222 RESID 54 (S): H 7.652 7.652 8.166 -0.514 RESID 55 (S): N 116.965 116.965 116.518 0.447 RESID 55 (S): HA 4.481 4.481 4.408 0.073 RESID 55 (S): CA 57.450 57.450 58.869 -1.419 RESID 55 (S): CB 64.152 64.152 64.338 -0.186 RESID 55 (S): H 7.621 7.621 7.547 0.074 RESID 56 (E): N 125.504 125.504 122.422 3.082 RESID 56 (E): HA 4.165 4.165 4.163 0.002 RESID 56 (E): CA 57.790 57.790 58.169 -0.379 RESID 56 (E): CB 29.380 29.380 29.834 -0.454 RESID 56 (E): H 8.900 8.900 8.575 0.325 RESID 57 (K): N 118.852 118.852 121.182 -2.330 RESID 57 (K): HA 4.271 4.271 4.233 0.038 RESID 57 (K): CA 55.301 55.301 55.760 -0.459 RESID 57 (K): CB 33.406 33.406 32.020 1.386 RESID 57 (K): H 8.046 8.046 8.097 -0.051 RESID 58 (M): N 124.569 124.569 125.826 -1.257 RESID 58 (M): HA 4.298 4.298 4.335 -0.037 RESID 58 (M): CA 55.097 55.097 56.232 -1.135 RESID 58 (M): CB 34.898 34.898 32.667 2.231 RESID 58 (M): H 8.828 8.828 8.155 0.673 RESID 59 (M): N 120.987 120.987 121.072 -0.085 RESID 59 (M): HA 5.770 5.770 5.381 0.389 RESID 59 (M): CA 54.710 54.710 54.725 -0.015 RESID 59 (M): CB 39.417 39.417 38.123 1.294 RESID 59 (M): H 8.373 8.373 8.072 0.301 RESID 60 (L): N 118.365 118.365 119.349 -0.984 RESID 60 (L): HA 5.601 5.601 5.137 0.464 RESID 60 (L): CA 52.986 52.986 53.792 -0.806 RESID 60 (L): CB 47.341 47.341 47.111 0.230 RESID 60 (L): H 9.029 9.029 8.831 0.198 RESID 61 (R): N 121.269 121.269 122.507 -1.238 RESID 61 (R): HA 5.443 5.443 5.078 0.365 RESID 61 (R): CA 54.634 54.634 55.561 -0.927 RESID 61 (R): CB 34.722 34.722 33.328 1.394 RESID 61 (R): H 6.284 6.284 9.130 -2.846 RESID 62 (L): N 126.662 126.662 127.402 -0.740 RESID 62 (L): HA 5.045 5.045 4.852 0.193 RESID 62 (L): CA 54.249 54.249 54.165 0.084 RESID 62 (L): CB 43.062 43.062 44.132 -1.070 RESID 62 (L): H 9.255 9.255 9.111 0.144 RESID 63 (I): N 123.421 123.421 121.608 1.813 RESID 63 (I): HA 4.605 4.605 4.812 -0.207 RESID 63 (I): CA 59.838 59.838 57.899 1.939 RESID 63 (I): CB 38.721 38.721 36.978 1.743 RESID 63 (I): H 8.938 8.938 8.425 0.513 RESID 64 (G): N 115.528 115.528 115.096 0.432 RESID 64 (G): CA 45.584 45.584 44.477 1.107 RESID 64 (G): H 9.326 9.326 8.184 1.142 RESID 65 (K): N 119.432 119.432 120.443 -1.011 RESID 65 (K): HA 4.289 4.289 4.497 -0.208 RESID 65 (K): CA 56.602 56.602 56.253 0.349 RESID 65 (K): CB 34.433 34.433 33.795 0.638 RESID 65 (K): H 8.347 8.347 8.280 0.067 RESID 66 (V): N 122.174 122.174 117.647 4.527 RESID 66 (V): HA 4.082 4.082 4.313 -0.231 RESID 66 (V): CA 62.229 62.229 61.198 1.031 RESID 66 (V): CB 33.298 33.298 33.420 -0.122 RESID 66 (V): H 8.627 8.627 8.109 0.518 RESID 67 (D): N 125.488 125.488 122.741 2.747 RESID 67 (D): HA 4.708 4.708 4.960 -0.252 RESID 67 (D): CA 53.107 53.107 54.078 -0.971 RESID 67 (D): CB 40.988 40.988 43.384 -2.396 RESID 67 (D): H 8.450 8.450 8.466 -0.016 RESID 68 (E): N 124.482 124.482 122.708 1.774 RESID 68 (E): HA 4.103 4.103 4.316 -0.213 RESID 68 (E): CA 57.718 57.718 58.956 -1.238 RESID 68 (E): CB 29.619 29.619 30.305 -0.686 RESID 68 (E): H 8.748 8.748 8.740 0.008 RESID 69 (S): N 115.608 115.608 115.354 0.254 RESID 69 (S): HA 4.321 4.321 4.379 -0.058 RESID 69 (S): CA 60.088 60.088 60.865 -0.777 RESID 69 (S): CB 63.235 63.235 63.086 0.149 RESID 69 (S): H 8.488 8.488 8.492 -0.004 RESID 70 (K): N 121.729 121.729 119.548 2.181 RESID 70 (K): HA 4.400 4.400 4.325 0.075 RESID 70 (K): CA 55.358 55.358 56.221 -0.863 RESID 70 (K): CB 32.498 32.498 32.926 -0.428 RESID 70 (K): H 7.698 7.698 7.812 -0.114 RESID 71 (K): N 121.014 121.014 118.524 2.490 RESID 71 (K): HA 4.389 4.389 4.092 0.297 RESID 71 (K): CA 56.609 56.609 56.750 -0.141 RESID 71 (K): CB 33.261 33.261 31.779 1.482 RESID 71 (K): H 7.754 7.754 7.799 -0.045 RESID 72 (R): N 122.136 122.136 123.861 -1.725 RESID 72 (R): HA 4.576 4.576 4.287 0.289 RESID 72 (R): CA 55.033 55.033 56.053 -1.020 RESID 72 (R): CB 32.195 32.195 31.134 1.062 RESID 72 (R): H 8.400 8.400 8.477 -0.077 RESID 73 (K): N 121.365 121.365 126.003 -4.638 RESID 73 (K): HA 4.881 4.881 4.518 0.363 RESID 73 (K): CA 55.369 55.369 55.451 -0.082 RESID 73 (K): CB 34.567 34.567 31.849 2.718 RESID 73 (K): H 8.399 8.399 8.605 -0.206 RESID 74 (D): N 122.006 122.006 122.241 -0.235 RESID 74 (D): HA 4.640 4.640 4.815 -0.175 RESID 74 (D): CA 52.882 52.882 53.756 -0.874 RESID 74 (D): CB 40.407 40.407 40.163 0.244 RESID 74 (D): H 8.570 8.570 8.298 0.272 RESID 75 (N): N 116.314 116.314 118.568 -2.254 RESID 75 (N): HA 4.541 4.541 4.726 -0.185 RESID 75 (N): CA 54.798 54.798 54.218 0.580 RESID 75 (N): CB 38.242 38.242 39.557 -1.315 RESID 75 (N): H 8.417 8.417 8.488 -0.071 RESID 76 (E): N 119.074 119.074 117.771 1.303 RESID 76 (E): HA 4.372 4.372 4.507 -0.135 RESID 76 (E): CA 56.163 56.163 57.157 -0.994 RESID 76 (E): CB 30.203 30.203 30.795 -0.592 RESID 76 (E): H 8.166 8.166 8.421 -0.255 RESID 77 (G): N 107.105 107.105 110.016 -2.911 RESID 77 (G): CA 45.278 45.278 45.117 0.161 RESID 77 (G): H 8.115 8.115 8.135 -0.020 RESID 78 (N): N 119.847 119.847 118.086 1.761 RESID 78 (N): HA 4.741 4.741 4.735 0.006 RESID 78 (N): CA 52.832 52.832 52.870 -0.038 RESID 78 (N): CB 39.118 39.118 41.600 -2.482 RESID 78 (N): H 8.545 8.545 8.080 0.465 RESID 79 (E): N 121.696 121.696 123.940 -2.244 RESID 79 (E): HA 4.459 4.459 4.336 0.123 RESID 79 (E): CA 56.747 56.747 56.625 0.122 RESID 79 (E): CB 30.605 30.605 29.640 0.965 RESID 79 (E): H 8.681 8.681 8.672 0.009 RESID 80 (V): N 123.885 123.885 122.134 1.751 RESID 80 (V): HA 4.238 4.238 4.404 -0.166 RESID 80 (V): CA 61.531 61.531 60.056 1.476 RESID 80 (V): CB 33.500 33.500 35.386 -1.886 RESID 80 (V): H 8.551 8.551 7.945 0.606 RESID 81 (V): N 126.595 126.595 124.703 1.892 RESID 81 (V): HA 4.419 4.419 4.470 -0.051 RESID 81 (V): CA 59.529 59.529 58.971 0.558 RESID 81 (V): CB 32.822 32.822 33.157 -0.335 RESID 81 (V): H 8.397 8.397 8.372 0.025 RESID 82 (P): HA 4.421 4.421 4.539 -0.118 RESID 82 (P): CA 62.661 62.661 62.344 0.316 RESID 82 (P): CB 32.336 32.336 29.997 2.339 RESID 83 (K): N 121.854 121.854 118.678 3.176 RESID 83 (K): HA 4.562 4.562 4.054 0.508 RESID 83 (K): CA 53.596 53.596 56.611 -3.015 RESID 83 (K): CB 32.408 32.408 31.102 1.306 RESID 83 (K): H 8.309 8.309 8.407 -0.098 RESID 84 (P): HA 4.303 4.303 4.409 -0.106 RESID 84 (P): CA 62.543 62.543 62.901 -0.358 RESID 84 (P): CB 32.729 32.729 32.093 0.636 RESID 85 (Q): N 121.286 121.286 121.304 -0.018 RESID 85 (Q): HA 4.143 4.143 4.075 0.068 RESID 85 (Q): CA 56.055 56.055 57.021 -0.966 RESID 85 (Q): CB 29.738 29.738 28.888 0.850 RESID 85 (Q): H 8.461 8.461 8.477 -0.016 RESID 86 (R): N 120.981 120.981 123.308 -2.327 RESID 86 (R): HA 5.167 5.167 4.990 0.177 RESID 86 (R): CA 54.514 54.514 55.215 -0.701 RESID 86 (R): CB 33.327 33.327 32.231 1.096 RESID 86 (R): H 8.247 8.247 8.245 0.002 RESID 87 (H): N 120.562 120.562 123.779 -3.217 RESID 87 (H): HA 4.724 4.724 4.968 -0.244 RESID 87 (H): CA 54.106 54.106 53.678 0.428 RESID 87 (H): CB 33.449 33.449 32.585 0.864 RESID 87 (H): H 8.613 8.613 8.786 -0.173 RESID 88 (M): N 126.389 126.389 117.091 9.298 RESID 88 (M): HA 5.284 5.284 5.043 0.241 RESID 88 (M): CA 54.720 54.720 54.285 0.435 RESID 88 (M): CB 36.014 36.014 36.208 -0.194 RESID 88 (M): H 8.732 8.732 8.142 0.590 RESID 89 (F): N 122.260 122.260 120.613 1.647 RESID 89 (F): HA 5.192 5.192 5.144 0.048 RESID 89 (F): CA 56.246 56.246 57.028 -0.782 RESID 89 (F): CB 44.171 44.171 42.525 1.646 RESID 89 (F): H 9.005 9.005 8.833 0.172 RESID 90 (S): N 115.889 115.889 118.404 -2.515 RESID 90 (S): HA 5.637 5.637 4.826 0.811 RESID 90 (S): CA 56.750 56.750 59.031 -2.280 RESID 90 (S): CB 64.977 64.977 64.115 0.862 RESID 90 (S): H 8.652 8.652 8.687 -0.035 RESID 91 (F): N 120.746 120.746 118.949 1.797 RESID 91 (F): HA 4.879 4.879 4.880 -0.001 RESID 91 (F): CA 57.418 57.418 57.807 -0.389 RESID 91 (F): CB 43.524 43.524 43.902 -0.378 RESID 91 (F): H 8.970 8.970 9.068 -0.098 RESID 92 (N): N 115.909 115.909 116.856 -0.947 RESID 92 (N): HA 5.091 5.091 4.975 0.116 RESID 92 (N): CA 52.517 52.517 53.341 -0.824 RESID 92 (N): CB 39.934 39.934 40.111 -0.177 RESID 92 (N): H 9.113 9.113 9.225 -0.112 RESID 93 (N): N 118.503 118.503 116.938 1.565 RESID 93 (N): HA 4.900 4.900 4.870 0.030 RESID 93 (N): CA 53.078 53.078 53.419 -0.341 RESID 93 (N): CB 41.874 41.874 40.897 0.977 RESID 93 (N): H 7.266 7.266 7.906 -0.640 RESID 94 (R): N 130.177 130.177 123.576 6.601 RESID 94 (R): HA 3.857 3.857 4.070 -0.213 RESID 94 (R): CA 59.154 59.154 59.611 -0.457 RESID 94 (R): CB 30.101 30.101 30.395 -0.294 RESID 94 (R): H 9.309 9.309 8.869 0.440 RESID 95 (T): N 115.564 115.564 114.393 1.171 RESID 95 (T): HA 4.008 4.008 4.191 -0.183 RESID 95 (T): CA 66.418 66.418 65.519 0.899 RESID 95 (T): CB 67.841 67.841 68.342 -0.501 RESID 95 (T): H 7.970 7.970 8.072 -0.102 RESID 96 (V): N 121.776 121.776 120.854 0.922 RESID 96 (V): HA 3.777 3.777 3.840 -0.063 RESID 96 (V): CA 66.018 66.018 65.240 0.778 RESID 96 (V): CB 32.273 32.273 31.322 0.951 RESID 96 (V): H 7.585 7.585 7.968 -0.383 RESID 97 (M): N 117.500 117.500 119.784 -2.284 RESID 97 (M): HA 2.353 2.353 3.264 -0.911 RESID 97 (M): CA 59.703 59.703 58.894 0.809 RESID 97 (M): CB 32.302 32.302 32.065 0.237 RESID 97 (M): H 7.324 7.324 8.279 -0.955 RESID 98 (D): N 118.161 118.161 119.982 -1.821 RESID 98 (D): HA 4.281 4.281 4.287 -0.006 RESID 98 (D): CA 57.434 57.434 57.900 -0.466 RESID 98 (D): CB 39.964 39.964 40.272 -0.308 RESID 98 (D): H 8.705 8.705 8.300 0.405 RESID 99 (N): N 120.218 120.218 117.990 2.228 RESID 99 (N): HA 4.451 4.451 4.444 0.007 RESID 99 (N): CA 55.838 55.838 56.328 -0.490 RESID 99 (N): CB 38.401 38.401 38.468 -0.067 RESID 99 (N): H 8.094 8.094 7.401 0.693 RESID 100 (I): N 121.139 121.139 120.365 0.774 RESID 100 (I): HA 3.635 3.635 3.667 -0.032 RESID 100 (I): CA 62.888 62.888 63.911 -1.023 RESID 100 (I): CB 35.731 35.731 36.688 -0.957 RESID 100 (I): H 8.035 8.035 7.365 0.670 RESID 101 (K): N 120.778 120.778 120.388 0.390 RESID 101 (K): HA 3.642 3.642 3.896 -0.254 RESID 101 (K): CA 60.381 60.381 59.830 0.551 RESID 101 (K): CB 32.801 32.801 32.306 0.495 RESID 101 (K): H 8.911 8.911 7.537 1.374 RESID 102 (M): N 116.806 116.806 118.637 -1.831 RESID 102 (M): HA 4.183 4.183 4.170 0.013 RESID 102 (M): CA 58.598 58.598 59.172 -0.574 RESID 102 (M): CB 32.203 32.203 32.531 -0.328 RESID 102 (M): H 8.043 8.043 8.187 -0.144 RESID 103 (T): N 117.934 117.934 116.947 0.987 RESID 103 (T): HA 3.851 3.851 3.957 -0.106 RESID 103 (T): CA 66.460 66.460 66.196 0.264 RESID 103 (T): CB 68.233 68.233 68.288 -0.055 RESID 103 (T): H 7.683 7.683 7.861 -0.178 RESID 104 (L): N 119.371 119.371 121.890 -2.519 RESID 104 (L): HA 3.872 3.872 3.912 -0.040 RESID 104 (L): CA 58.007 58.007 58.920 -0.913 RESID 104 (L): CB 42.997 42.997 41.564 1.433 RESID 104 (L): H 8.542 8.542 8.555 -0.013 RESID 105 (Q): N 118.153 118.153 116.716 1.437 RESID 105 (Q): HA 3.907 3.907 3.862 0.045 RESID 105 (Q): CA 59.305 59.305 59.305 0.000 RESID 105 (Q): CB 28.375 28.375 28.408 -0.033 RESID 105 (Q): H 8.726 8.726 8.200 0.526 RESID 106 (Q): N 118.162 118.162 119.083 -0.921 RESID 106 (Q): HA 4.052 4.052 4.076 -0.024 RESID 106 (Q): CA 58.747 58.747 58.546 0.201 RESID 106 (Q): CB 28.417 28.417 28.904 -0.487 RESID 106 (Q): H 7.588 7.588 7.388 0.200 RESID 107 (I): N 120.255 120.255 120.693 -0.438 RESID 107 (I): HA 3.461 3.461 3.364 0.097 RESID 107 (I): CA 65.536 65.536 65.608 -0.072 RESID 107 (I): CB 39.172 39.172 37.867 1.305 RESID 107 (I): H 7.816 7.816 7.994 -0.178 RESID 108 (I): N 117.519 117.519 118.202 -0.683 RESID 108 (I): HA 3.789 3.789 3.680 0.109 RESID 108 (I): CA 65.619 65.619 64.809 0.810 RESID 108 (I): CB 38.319 38.319 37.661 0.658 RESID 108 (I): H 8.727 8.727 8.185 0.542 RESID 109 (S): N 114.275 114.275 115.110 -0.835 RESID 109 (S): HA 4.204 4.204 4.186 0.018 RESID 109 (S): CA 61.715 61.715 60.962 0.753 RESID 109 (S): CB 62.696 62.696 63.105 -0.409 RESID 109 (S): H 7.836 7.836 7.627 0.209 RESID 110 (R): N 121.119 121.119 120.285 0.834 RESID 110 (R): HA 4.114 4.114 4.008 0.106 RESID 110 (R): CA 58.274 58.274 59.503 -1.229 RESID 110 (R): CB 29.794 29.794 30.457 -0.663 RESID 110 (R): H 7.552 7.552 7.778 -0.226 RESID 111 (Y): N 117.159 117.159 113.226 3.933 RESID 111 (Y): HA 4.771 4.771 4.722 0.049 RESID 111 (Y): CA 57.679 57.679 55.928 1.751 RESID 111 (Y): CB 37.584 37.584 36.395 1.189 RESID 111 (Y): H 7.455 7.455 7.266 0.189 RESID 112 (K): N 121.022 121.022 119.732 1.290 RESID 112 (K): HA 4.350 4.350 4.341 0.009 RESID 112 (K): CA 57.422 57.422 58.300 -0.878 RESID 112 (K): CB 32.969 32.969 33.020 -0.051 RESID 112 (K): H 7.767 7.767 7.535 0.232 RESID 113 (D): N 120.691 120.691 117.472 3.219 RESID 113 (D): HA 4.622 4.622 4.691 -0.069 RESID 113 (D): CA 54.316 54.316 55.875 -1.559 RESID 113 (D): CB 41.040 41.040 41.829 -0.789 RESID 113 (D): H 8.284 8.284 7.825 0.459 RESID 114 (A): N 123.637 123.637 121.144 2.493 RESID 114 (A): HA 4.341 4.341 4.415 -0.074 RESID 114 (A): CA 52.958 52.958 52.327 0.631 RESID 114 (A): CB 18.898 18.898 20.442 -1.544 RESID 114 (A): H 8.025 8.025 7.626 0.399 N HA C CA CB H RESID 4 (S): -0.619 0.363 ----- -0.930 -0.381 -0.225 RESID 5 (G): -0.785 ----- ----- -0.050 ----- 0.199 RESID 6 (A): -0.875 0.413 ----- 0.182 0.429 -0.093 RESID 7 (A): -6.748 0.497 ----- 2.637 1.834 0.439 RESID 8 (I): 3.523 -0.338 ----- -0.454 0.069 0.781 RESID 9 (F): 1.957 -0.346 ----- 0.602 -1.897 0.097 RESID 10 (E): -0.381 -0.563 ----- -0.290 -1.547 0.299 RESID 11 (K): -9.145 -0.606 ----- 1.605 -0.572 -0.592 RESID 12 (V): 3.584 0.120 ----- 1.193 -0.450 0.681 RESID 13 (S): -0.310 0.036 ----- 0.882 0.529 -0.070 RESID 14 (G): 1.959 ----- ----- 1.461 ----- 0.060 RESID 15 (I): 3.994 0.345 ----- 0.855 2.320 -0.156 RESID 16 (I): 1.964 -0.265 ----- 0.738 0.025 0.840 RESID 17 (A): -0.740 -0.016 ----- 0.645 0.003 -0.218 RESID 18 (I): -0.934 -0.338 ----- 0.310 -0.115 0.697 RESID 19 (N): 1.970 0.069 ----- -0.595 -0.473 0.187 RESID 20 (E): -1.356 0.200 ----- -0.424 1.285 0.177 RESID 21 (D): 2.139 0.043 ----- -0.174 -0.446 0.506 RESID 22 (V): -5.151 -0.006 ----- -1.377 -0.200 -0.831 RESID 23 (S): -7.968 0.665 ----- -8.660 3.036 -0.718 RESID 24 (P): ----- 0.628 ----- -0.903 2.954 ----- RESID 25 (A): 2.796 0.329 ----- -0.223 2.030 0.374 RESID 26 (E): -2.603 0.363 ----- -2.009 0.423 -0.266 RESID 27 (L): -4.263 -0.194 ----- 0.125 1.104 0.530 RESID 28 (T): -2.220 0.462 ----- -0.438 1.836 0.044 RESID 29 (W): -0.024 0.117 ----- 0.163 -0.086 0.439 RESID 30 (R): -1.160 0.182 ----- -0.282 0.845 -1.070 RESID 31 (S): 0.499 0.121 ----- -0.382 0.986 0.077 RESID 32 (T): 3.470 -0.090 ----- 1.427 -0.340 -0.233 RESID 33 (D): -1.847 -0.081 ----- 0.021 -1.081 -0.164 RESID 34 (G): 1.429 ----- ----- 0.763 ----- 0.601 RESID 35 (D): -2.721 -0.241 ----- 0.362 -1.550 -0.721 RESID 36 (K): -0.705 0.115 ----- 0.470 1.911 -0.153 RESID 37 (V): -0.564 0.278 ----- -0.101 1.537 0.009 RESID 38 (H): -0.928 -0.047 ----- 0.497 0.397 0.418 RESID 39 (T): 4.842 -0.148 ----- 0.757 0.098 0.462 RESID 40 (V): 1.398 -0.447 ----- -0.007 -0.624 0.735 RESID 41 (V): 2.083 -0.048 ----- 0.858 -0.444 0.362 RESID 42 (L): 0.725 -0.046 ----- 0.917 -0.530 0.230 RESID 43 (S): -5.631 -0.291 ----- -2.106 -1.566 -1.167 RESID 44 (T): -6.100 0.383 ----- -2.651 1.132 -0.014 RESID 45 (I): 1.155 0.547 ----- -4.479 -0.713 -0.484 RESID 46 (D): 2.647 -0.116 ----- 0.044 0.265 0.563 RESID 47 (K): -5.750 0.162 ----- -0.554 2.159 -0.557 RESID 48 (L): 1.447 0.535 ----- -1.403 0.264 0.233 RESID 49 (Q): 1.859 0.379 ----- -1.824 0.039 0.637 RESID 50 (A): -2.107 0.600 ----- -0.905 1.596 0.453 RESID 51 (T): -0.085 -0.284 ----- -0.834 -0.832 0.031 RESID 52 (P): ----- 0.118 ----- -0.057 0.389 ----- RESID 53 (A): ----- -0.059 ----- 0.467 -0.656 ----- RESID 54 (S): -5.636 -0.078 ----- -1.250 -0.222 -0.514 RESID 55 (S): 0.447 0.073 ----- -1.419 -0.186 0.074 RESID 56 (E): 3.082 0.002 ----- -0.379 -0.454 0.325 RESID 57 (K): -2.330 0.038 ----- -0.459 1.386 -0.051 RESID 58 (M): -1.257 -0.037 ----- -1.135 2.231 0.673 RESID 59 (M): -0.085 0.389 ----- -0.015 1.294 0.301 RESID 60 (L): -0.984 0.464 ----- -0.806 0.230 0.198 RESID 61 (R): -1.238 0.365 ----- -0.927 1.394 -2.846 RESID 62 (L): -0.740 0.193 ----- 0.084 -1.070 0.144 RESID 63 (I): 1.813 -0.207 ----- 1.939 1.743 0.513 RESID 64 (G): 0.432 ----- ----- 1.107 ----- 1.142 RESID 65 (K): -1.011 -0.208 ----- 0.349 0.638 0.067 RESID 66 (V): 4.527 -0.231 ----- 1.031 -0.122 0.518 RESID 67 (D): 2.747 -0.252 ----- -0.971 -2.396 -0.016 RESID 68 (E): 1.774 -0.213 ----- -1.238 -0.686 0.008 RESID 69 (S): 0.254 -0.058 ----- -0.777 0.149 -0.004 RESID 70 (K): 2.181 0.075 ----- -0.863 -0.428 -0.114 RESID 71 (K): 2.490 0.297 ----- -0.141 1.482 -0.045 RESID 72 (R): -1.725 0.289 ----- -1.020 1.062 -0.077 RESID 73 (K): -4.638 0.363 ----- -0.082 2.718 -0.206 RESID 74 (D): -0.235 -0.175 ----- -0.874 0.244 0.272 RESID 75 (N): -2.254 -0.185 ----- 0.580 -1.315 -0.071 RESID 76 (E): 1.303 -0.135 ----- -0.994 -0.592 -0.255 RESID 77 (G): -2.911 ----- ----- 0.161 ----- -0.020 RESID 78 (N): 1.761 0.006 ----- -0.038 -2.482 0.465 RESID 79 (E): -2.244 0.123 ----- 0.122 0.965 0.009 RESID 80 (V): 1.751 -0.166 ----- 1.476 -1.886 0.606 RESID 81 (V): 1.892 -0.051 ----- 0.558 -0.335 0.025 RESID 82 (P): ----- -0.118 ----- 0.316 2.339 ----- RESID 83 (K): 3.176 0.508 ----- -3.015 1.306 -0.098 RESID 84 (P): ----- -0.106 ----- -0.358 0.636 ----- RESID 85 (Q): -0.018 0.068 ----- -0.966 0.850 -0.016 RESID 86 (R): -2.327 0.177 ----- -0.701 1.096 0.002 RESID 87 (H): -3.217 -0.244 ----- 0.428 0.864 -0.173 RESID 88 (M): 9.298 0.241 ----- 0.435 -0.194 0.590 RESID 89 (F): 1.647 0.048 ----- -0.782 1.646 0.172 RESID 90 (S): -2.515 0.811 ----- -2.280 0.862 -0.035 RESID 91 (F): 1.797 -0.001 ----- -0.389 -0.378 -0.098 RESID 92 (N): -0.947 0.116 ----- -0.824 -0.177 -0.112 RESID 93 (N): 1.565 0.030 ----- -0.341 0.977 -0.640 RESID 94 (R): 6.601 -0.213 ----- -0.457 -0.294 0.440 RESID 95 (T): 1.171 -0.183 ----- 0.899 -0.501 -0.102 RESID 96 (V): 0.922 -0.063 ----- 0.778 0.951 -0.383 RESID 97 (M): -2.284 -0.911 ----- 0.809 0.237 -0.955 RESID 98 (D): -1.821 -0.006 ----- -0.466 -0.308 0.405 RESID 99 (N): 2.228 0.007 ----- -0.490 -0.067 0.693 RESID 100 (I): 0.774 -0.032 ----- -1.023 -0.957 0.670 RESID 101 (K): 0.390 -0.254 ----- 0.551 0.495 1.374 RESID 102 (M): -1.831 0.013 ----- -0.574 -0.328 -0.144 RESID 103 (T): 0.987 -0.106 ----- 0.264 -0.055 -0.178 RESID 104 (L): -2.519 -0.040 ----- -0.913 1.433 -0.013 RESID 105 (Q): 1.437 0.045 ----- 0.000 -0.033 0.526 RESID 106 (Q): -0.921 -0.024 ----- 0.201 -0.487 0.200 RESID 107 (I): -0.438 0.097 ----- -0.072 1.305 -0.178 RESID 108 (I): -0.683 0.109 ----- 0.810 0.658 0.542 RESID 109 (S): -0.835 0.018 ----- 0.753 -0.409 0.209 RESID 110 (R): 0.834 0.106 ----- -1.229 -0.663 -0.226 RESID 111 (Y): 3.933 0.049 ----- 1.751 1.189 0.189 RESID 112 (K): 1.290 0.009 ----- -0.878 -0.051 0.232 RESID 113 (D): 3.219 -0.069 ----- -1.559 -0.789 0.459 RESID 114 (A): 2.493 -0.074 ----- 0.631 -1.544 0.399 DATA CS_STAT_INFO N RMS: 2.901 ppm Count: 106 Average Difference: 0.035 +/- 2.915 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 117 Average Difference: -0.035 +/- 0.286 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: 1.337 ppm Count: 112 Average Difference: 0.265 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.178 ppm Count: 107 Average Difference: -0.284 +/- 1.148 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 106 Average Difference: -0.078 +/- 0.524 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.797 -0.126 RESID 3 (H): CA 56.018 56.018 54.720 1.298 RESID 3 (H): CB 31.012 31.012 28.290 2.722 RESID 4 (S): N 113.582 113.582 118.019 -4.437 RESID 4 (S): HA 5.476 5.476 5.396 0.080 RESID 4 (S): CA 56.911 56.911 58.057 -1.147 RESID 4 (S): CB 66.007 66.007 67.334 -1.327 RESID 4 (S): H 7.846 7.846 8.001 -0.155 RESID 5 (G): N 106.287 106.287 106.253 0.034 RESID 5 (G): CA 45.598 45.598 45.541 0.057 RESID 5 (G): H 8.370 8.370 8.754 -0.384 RESID 6 (A): N 125.234 125.234 123.250 1.984 RESID 6 (A): HA 4.944 4.944 4.393 0.551 RESID 6 (A): CA 52.724 52.724 52.686 0.038 RESID 6 (A): CB 19.191 19.191 18.679 0.512 RESID 6 (A): H 8.641 8.641 8.504 0.137 RESID 7 (A): N 120.006 120.006 126.278 -6.272 RESID 7 (A): HA 4.646 4.646 4.172 0.474 RESID 7 (A): CA 51.586 51.586 49.557 2.029 RESID 7 (A): CB 23.812 23.812 22.247 1.565 RESID 7 (A): H 8.383 8.383 7.716 0.667 RESID 8 (I): N 125.510 125.510 118.660 6.850 RESID 8 (I): HA 4.983 4.983 5.127 -0.144 RESID 8 (I): CA 60.045 60.045 60.442 -0.397 RESID 8 (I): CB 39.721 39.721 40.642 -0.921 RESID 8 (I): H 9.350 9.350 8.450 0.900 RESID 9 (F): N 129.603 129.603 127.124 2.479 RESID 9 (F): HA 4.285 4.285 4.592 -0.307 RESID 9 (F): CA 56.230 56.230 55.689 0.541 RESID 9 (F): CB 39.649 39.649 41.505 -1.856 RESID 9 (F): H 8.451 8.451 7.911 0.540 RESID 10 (E): N 126.293 126.293 124.155 2.138 RESID 10 (E): HA 3.170 3.170 3.546 -0.376 RESID 10 (E): CA 56.764 56.764 56.974 -0.210 RESID 10 (E): CB 26.641 26.641 27.698 -1.057 RESID 10 (E): H 8.689 8.689 8.221 0.468 RESID 11 (K): N 104.794 104.794 115.786 -10.992 RESID 11 (K): HA 3.397 3.397 4.018 -0.621 RESID 11 (K): CA 58.589 58.589 56.843 1.746 RESID 11 (K): CB 30.213 30.213 31.107 -0.894 RESID 11 (K): H 7.878 7.878 8.445 -0.567 RESID 12 (V): N 123.788 123.788 119.632 4.156 RESID 12 (V): HA 4.410 4.410 4.250 0.160 RESID 12 (V): CA 61.803 61.803 61.352 0.451 RESID 12 (V): CB 34.310 34.310 35.451 -1.141 RESID 12 (V): H 7.923 7.923 7.567 0.356 RESID 13 (S): N 121.865 121.865 121.742 0.123 RESID 13 (S): HA 4.618 4.618 4.555 0.063 RESID 13 (S): CA 59.724 59.724 59.636 0.088 RESID 13 (S): CB 63.709 63.709 63.457 0.252 RESID 13 (S): H 8.880 8.880 8.933 -0.053 RESID 14 (G): N 113.235 113.235 113.014 0.221 RESID 14 (G): CA 46.397 46.397 45.387 1.010 RESID 14 (G): H 8.283 8.283 8.337 -0.054 RESID 15 (I): N 123.254 123.254 119.606 3.648 RESID 15 (I): HA 4.807 4.807 4.543 0.264 RESID 15 (I): CA 59.373 59.373 58.933 0.440 RESID 15 (I): CB 41.731 41.731 39.432 2.299 RESID 15 (I): H 8.305 8.305 8.910 -0.605 RESID 16 (I): N 128.582 128.582 128.491 0.091 RESID 16 (I): HA 4.966 4.966 4.951 0.015 RESID 16 (I): CA 59.827 59.827 60.003 -0.176 RESID 16 (I): CB 41.896 41.896 40.410 1.486 RESID 16 (I): H 9.425 9.425 8.734 0.691 RESID 17 (A): N 128.450 128.450 130.700 -2.250 RESID 17 (A): HA 5.092 5.092 5.347 -0.255 RESID 17 (A): CA 51.225 51.225 49.997 1.228 RESID 17 (A): CB 22.309 22.309 22.736 -0.427 RESID 17 (A): H 8.969 8.969 9.296 -0.327 RESID 18 (I): N 122.347 122.347 121.707 0.640 RESID 18 (I): HA 4.573 4.573 4.119 0.454 RESID 18 (I): CA 60.692 60.692 61.181 -0.489 RESID 18 (I): CB 39.160 39.160 38.793 0.367 RESID 18 (I): H 8.663 8.663 8.937 -0.274 RESID 19 (N): N 128.337 128.337 126.914 1.423 RESID 19 (N): HA 5.065 5.065 4.921 0.144 RESID 19 (N): CA 51.685 51.685 52.831 -1.146 RESID 19 (N): CB 39.666 39.666 39.805 -0.139 RESID 19 (N): H 9.375 9.375 9.111 0.264 RESID 20 (E): N 121.680 121.680 122.169 -0.489 RESID 20 (E): HA 4.692 4.692 4.474 0.218 RESID 20 (E): CA 55.920 55.920 56.269 -0.349 RESID 20 (E): CB 30.883 30.883 29.718 1.165 RESID 20 (E): H 9.037 9.037 8.724 0.313 RESID 21 (D): N 121.002 121.002 116.342 4.660 RESID 21 (D): HA 4.608 4.608 4.702 -0.094 RESID 21 (D): CA 55.496 55.496 54.003 1.493 RESID 21 (D): CB 40.690 40.690 40.468 0.222 RESID 21 (D): H 8.715 8.715 8.231 0.484 RESID 22 (V): N 113.093 113.093 118.376 -5.283 RESID 22 (V): HA 4.311 4.311 4.248 0.063 RESID 22 (V): CA 59.108 59.108 60.231 -1.123 RESID 22 (V): CB 34.034 34.034 34.522 -0.487 RESID 22 (V): H 6.833 6.833 7.045 -0.212 RESID 23 (S): N 114.961 114.961 120.522 -5.561 RESID 23 (S): HA 4.730 4.730 4.440 0.290 RESID 23 (S): CA 53.648 53.648 61.428 -7.780 RESID 23 (S): CB 64.924 64.924 62.156 2.768 RESID 23 (S): H 8.044 8.044 8.450 -0.406 RESID 24 (P): HA 4.756 4.756 4.209 0.547 RESID 24 (P): CA 62.854 62.854 62.152 0.702 RESID 24 (P): CB 34.798 34.798 30.403 4.395 RESID 25 (A): N 120.374 120.374 127.937 -7.563 RESID 25 (A): HA 4.504 4.504 4.150 0.354 RESID 25 (A): CA 52.535 52.535 53.099 -0.564 RESID 25 (A): CB 20.714 20.714 19.447 1.267 RESID 25 (A): H 7.955 7.955 8.045 -0.090 RESID 26 (E): N 115.442 115.442 122.725 -7.283 RESID 26 (E): HA 5.034 5.034 4.943 0.091 RESID 26 (E): CA 54.061 54.061 53.653 0.408 RESID 26 (E): CB 34.528 34.528 33.212 1.316 RESID 26 (E): H 7.847 7.847 8.166 -0.319 RESID 27 (L): N 124.501 124.501 124.486 0.015 RESID 27 (L): HA 5.021 5.021 4.996 0.025 RESID 27 (L): CA 53.585 53.585 53.545 0.039 RESID 27 (L): CB 45.727 45.727 45.120 0.607 RESID 27 (L): H 8.878 8.878 8.900 -0.022 RESID 28 (T): N 121.690 121.690 122.707 -1.017 RESID 28 (T): HA 5.200 5.200 4.739 0.461 RESID 28 (T): CA 61.259 61.259 61.863 -0.604 RESID 28 (T): CB 71.693 71.693 70.292 1.401 RESID 28 (T): H 9.264 9.264 9.246 0.018 RESID 29 (W): N 129.692 129.692 127.191 2.501 RESID 29 (W): HA 5.417 5.417 5.500 -0.083 RESID 29 (W): CA 55.805 55.805 55.955 -0.150 RESID 29 (W): CB 32.181 32.181 32.515 -0.334 RESID 29 (W): H 9.429 9.429 8.594 0.835 RESID 30 (R): N 126.426 126.426 127.998 -1.572 RESID 30 (R): HA 4.813 4.813 4.773 0.040 RESID 30 (R): CA 53.349 53.349 53.573 -0.224 RESID 30 (R): CB 33.832 33.832 32.645 1.187 RESID 30 (R): H 7.602 7.602 8.757 -1.155 RESID 31 (S): N 118.496 118.496 119.075 -0.579 RESID 31 (S): HA 4.108 4.108 4.339 -0.231 RESID 31 (S): CA 57.777 57.777 58.421 -0.644 RESID 31 (S): CB 64.221 64.221 64.243 -0.022 RESID 31 (S): H 8.089 8.089 8.591 -0.502 RESID 32 (T): N 119.210 119.210 115.048 4.162 RESID 32 (T): HA 3.855 3.855 3.979 -0.124 RESID 32 (T): CA 66.281 66.281 65.020 1.261 RESID 32 (T): CB 68.554 68.554 68.692 -0.138 RESID 32 (T): H 8.542 8.542 9.015 -0.473 RESID 33 (D): N 117.365 117.365 121.105 -3.740 RESID 33 (D): HA 4.614 4.614 4.475 0.139 RESID 33 (D): CA 54.460 54.460 54.663 -0.203 RESID 33 (D): CB 41.103 41.103 41.350 -0.247 RESID 33 (D): H 8.220 8.220 8.218 0.002 RESID 34 (G): N 107.685 107.685 106.903 0.782 RESID 34 (G): CA 45.622 45.622 45.037 0.585 RESID 34 (G): H 8.254 8.254 7.790 0.464 RESID 35 (D): N 118.050 118.050 119.169 -1.119 RESID 35 (D): HA 4.509 4.509 4.708 -0.199 RESID 35 (D): CA 54.826 54.826 54.875 -0.049 RESID 35 (D): CB 41.168 41.168 42.779 -1.611 RESID 35 (D): H 8.257 8.257 8.541 -0.284 RESID 36 (K): N 120.447 120.447 120.145 0.302 RESID 36 (K): HA 4.813 4.813 4.594 0.219 RESID 36 (K): CA 55.533 55.533 55.743 -0.210 RESID 36 (K): CB 35.789 35.789 34.769 1.020 RESID 36 (K): H 7.757 7.757 7.573 0.184 RESID 37 (V): N 121.785 121.785 123.097 -1.312 RESID 37 (V): HA 5.272 5.272 4.726 0.546 RESID 37 (V): CA 60.276 60.276 61.204 -0.928 RESID 37 (V): CB 35.955 35.955 34.618 1.337 RESID 37 (V): H 8.535 8.535 8.433 0.102 RESID 38 (H): N 126.415 126.415 127.571 -1.156 RESID 38 (H): HA 5.047 5.047 5.115 -0.068 RESID 38 (H): CA 56.077 56.077 54.487 1.590 RESID 38 (H): CB 34.269 34.269 34.299 -0.030 RESID 38 (H): H 9.656 9.656 9.038 0.618 RESID 39 (T): N 124.285 124.285 118.376 5.909 RESID 39 (T): HA 5.138 5.138 5.024 0.114 RESID 39 (T): CA 61.509 61.509 60.867 0.642 RESID 39 (T): CB 71.004 71.004 70.530 0.474 RESID 39 (T): H 8.349 8.349 7.841 0.508 RESID 40 (V): N 126.093 126.093 125.046 1.047 RESID 40 (V): HA 3.906 3.906 4.510 -0.604 RESID 40 (V): CA 60.445 60.445 59.503 0.942 RESID 40 (V): CB 34.403 34.403 34.708 -0.305 RESID 40 (V): H 9.368 9.368 9.219 0.149 RESID 41 (V): N 130.582 130.582 130.019 0.563 RESID 41 (V): HA 3.973 3.973 4.008 -0.035 RESID 41 (V): CA 63.777 63.777 63.006 0.771 RESID 41 (V): CB 30.955 30.955 30.321 0.634 RESID 41 (V): H 9.031 9.031 8.902 0.129 RESID 42 (L): N 130.805 130.805 130.206 0.599 RESID 42 (L): HA 3.933 3.933 3.989 -0.056 RESID 42 (L): CA 58.672 58.672 57.850 0.822 RESID 42 (L): CB 40.971 40.971 41.239 -0.268 RESID 42 (L): H 9.178 9.178 8.673 0.505 RESID 43 (S): N 109.190 109.190 114.226 -5.036 RESID 43 (S): HA 3.913 3.913 4.235 -0.322 RESID 43 (S): CA 59.401 59.401 61.366 -1.965 RESID 43 (S): CB 61.407 61.407 62.781 -1.374 RESID 43 (S): H 6.954 6.954 8.153 -1.199 RESID 44 (T): N 110.305 110.305 112.497 -2.192 RESID 44 (T): HA 4.508 4.508 4.191 0.317 RESID 44 (T): CA 62.173 62.173 63.579 -1.406 RESID 44 (T): CB 69.990 69.990 69.216 0.774 RESID 44 (T): H 7.640 7.640 7.630 0.010 RESID 45 (I): N 120.886 120.886 121.191 -0.305 RESID 45 (I): HA 4.307 4.307 3.846 0.461 RESID 45 (I): CA 57.892 57.892 62.075 -4.183 RESID 45 (I): CB 36.526 36.526 37.244 -0.718 RESID 45 (I): H 7.100 7.100 7.604 -0.504 RESID 46 (D): N 126.383 126.383 124.991 1.392 RESID 46 (D): HA 4.690 4.690 4.780 -0.090 RESID 46 (D): CA 54.787 54.787 54.678 0.109 RESID 46 (D): CB 44.737 44.737 43.998 0.738 RESID 46 (D): H 9.315 9.315 8.251 1.064 RESID 47 (K): N 112.478 112.478 119.262 -6.784 RESID 47 (K): HA 4.720 4.720 4.621 0.099 RESID 47 (K): CA 54.531 54.531 55.311 -0.780 RESID 47 (K): CB 36.758 36.758 36.114 0.644 RESID 47 (K): H 7.534 7.534 7.771 -0.237 RESID 48 (L): N 123.049 123.049 122.019 1.030 RESID 48 (L): HA 5.150 5.150 4.498 0.652 RESID 48 (L): CA 53.196 53.196 54.456 -1.260 RESID 48 (L): CB 44.860 44.860 43.581 1.278 RESID 48 (L): H 8.743 8.743 8.385 0.358 RESID 49 (Q): N 123.258 123.258 122.096 1.162 RESID 49 (Q): HA 5.004 5.004 4.647 0.357 RESID 49 (Q): CA 53.594 53.594 55.114 -1.520 RESID 49 (Q): CB 33.068 33.068 33.586 -0.518 RESID 49 (Q): H 9.240 9.240 8.503 0.737 RESID 50 (A): N 123.940 123.940 124.465 -0.525 RESID 50 (A): HA 5.712 5.712 4.642 1.070 RESID 50 (A): CA 50.008 50.008 50.815 -0.807 RESID 50 (A): CB 23.657 23.657 22.239 1.418 RESID 50 (A): H 8.961 8.961 8.278 0.683 RESID 51 (T): N 113.385 113.385 114.711 -1.326 RESID 51 (T): HA 4.400 4.400 4.536 -0.136 RESID 51 (T): CA 59.398 59.398 60.631 -1.233 RESID 51 (T): CB 68.031 68.031 68.164 -0.133 RESID 51 (T): H 8.278 8.278 8.528 -0.250 RESID 52 (P): HA 4.613 4.613 4.465 0.148 RESID 52 (P): CA 62.500 62.500 62.417 0.083 RESID 52 (P): CB 32.600 32.600 32.295 0.305 RESID 53 (A): HA 4.044 4.044 4.154 -0.110 RESID 53 (A): CA 54.894 54.894 54.168 0.726 RESID 53 (A): CB 18.087 18.087 18.783 -0.696 RESID 54 (S): N 106.351 106.351 112.767 -6.416 RESID 54 (S): HA 4.249 4.249 4.338 -0.089 RESID 54 (S): CA 58.090 58.090 59.584 -1.494 RESID 54 (S): CB 63.085 63.085 63.165 -0.080 RESID 54 (S): H 7.652 7.652 8.137 -0.485 RESID 55 (S): N 116.965 116.965 116.928 0.037 RESID 55 (S): HA 4.481 4.481 4.405 0.076 RESID 55 (S): CA 57.450 57.450 59.102 -1.652 RESID 55 (S): CB 64.152 64.152 63.728 0.424 RESID 55 (S): H 7.621 7.621 7.381 0.240 RESID 56 (E): N 125.504 125.504 124.070 1.434 RESID 56 (E): HA 4.165 4.165 4.121 0.044 RESID 56 (E): CA 57.790 57.790 58.472 -0.682 RESID 56 (E): CB 29.380 29.380 29.920 -0.540 RESID 56 (E): H 8.900 8.900 8.698 0.202 RESID 57 (K): N 118.852 118.852 118.555 0.297 RESID 57 (K): HA 4.271 4.271 4.371 -0.100 RESID 57 (K): CA 55.301 55.301 55.245 0.056 RESID 57 (K): CB 33.406 33.406 32.109 1.297 RESID 57 (K): H 8.046 8.046 7.851 0.195 RESID 58 (M): N 124.569 124.569 126.376 -1.807 RESID 58 (M): HA 4.298 4.298 4.598 -0.300 RESID 58 (M): CA 55.097 55.097 55.626 -0.529 RESID 58 (M): CB 34.898 34.898 33.334 1.564 RESID 58 (M): H 8.828 8.828 8.696 0.132 RESID 59 (M): N 120.987 120.987 119.231 1.756 RESID 59 (M): HA 5.770 5.770 4.895 0.875 RESID 59 (M): CA 54.710 54.710 54.538 0.173 RESID 59 (M): CB 39.417 39.417 37.904 1.512 RESID 59 (M): H 8.373 8.373 8.352 0.021 RESID 60 (L): N 118.365 118.365 120.530 -2.165 RESID 60 (L): HA 5.601 5.601 4.703 0.898 RESID 60 (L): CA 52.986 52.986 53.892 -0.906 RESID 60 (L): CB 47.341 47.341 46.109 1.232 RESID 60 (L): H 9.029 9.029 8.350 0.679 RESID 61 (R): N 121.269 121.269 124.505 -3.236 RESID 61 (R): HA 5.443 5.443 5.423 0.020 RESID 61 (R): CA 54.634 54.634 55.046 -0.412 RESID 61 (R): CB 34.722 34.722 34.627 0.095 RESID 61 (R): H 6.284 6.284 9.184 -2.900 RESID 62 (L): N 126.662 126.662 125.231 1.431 RESID 62 (L): HA 5.045 5.045 4.755 0.290 RESID 62 (L): CA 54.249 54.249 52.903 1.346 RESID 62 (L): CB 43.062 43.062 44.183 -1.121 RESID 62 (L): H 9.255 9.255 9.328 -0.073 RESID 63 (I): N 123.421 123.421 122.957 0.464 RESID 63 (I): HA 4.605 4.605 4.738 -0.133 RESID 63 (I): CA 59.838 59.838 58.562 1.276 RESID 63 (I): CB 38.721 38.721 36.643 2.078 RESID 63 (I): H 8.938 8.938 8.459 0.479 RESID 64 (G): N 115.528 115.528 115.146 0.382 RESID 64 (G): CA 45.584 45.584 44.931 0.653 RESID 64 (G): H 9.326 9.326 8.253 1.073 RESID 65 (K): N 119.432 119.432 118.557 0.875 RESID 65 (K): HA 4.289 4.289 4.167 0.122 RESID 65 (K): CA 56.602 56.602 57.309 -0.707 RESID 65 (K): CB 34.433 34.433 33.389 1.044 RESID 65 (K): H 8.347 8.347 7.741 0.606 RESID 66 (V): N 122.174 122.174 117.577 4.597 RESID 66 (V): HA 4.082 4.082 4.225 -0.143 RESID 66 (V): CA 62.229 62.229 60.330 1.899 RESID 66 (V): CB 33.298 33.298 34.778 -1.480 RESID 66 (V): H 8.627 8.627 8.341 0.286 RESID 67 (D): N 125.488 125.488 127.737 -2.249 RESID 67 (D): HA 4.708 4.708 4.516 0.192 RESID 67 (D): CA 53.107 53.107 55.167 -2.060 RESID 67 (D): CB 40.988 40.988 40.228 0.760 RESID 67 (D): H 8.450 8.450 8.835 -0.385 RESID 68 (E): N 124.482 124.482 122.684 1.798 RESID 68 (E): HA 4.103 4.103 4.145 -0.042 RESID 68 (E): CA 57.718 57.718 58.461 -0.743 RESID 68 (E): CB 29.619 29.619 29.307 0.312 RESID 68 (E): H 8.748 8.748 8.148 0.600 RESID 69 (S): N 115.608 115.608 113.800 1.808 RESID 69 (S): HA 4.321 4.321 4.286 0.035 RESID 69 (S): CA 60.088 60.088 59.863 0.225 RESID 69 (S): CB 63.235 63.235 63.036 0.199 RESID 69 (S): H 8.488 8.488 8.349 0.139 RESID 70 (K): N 121.729 121.729 120.551 1.178 RESID 70 (K): HA 4.400 4.400 4.289 0.111 RESID 70 (K): CA 55.358 55.358 57.434 -2.076 RESID 70 (K): CB 32.498 32.498 33.333 -0.835 RESID 70 (K): H 7.698 7.698 7.850 -0.152 RESID 71 (K): N 121.014 121.014 118.358 2.656 RESID 71 (K): HA 4.389 4.389 4.448 -0.059 RESID 71 (K): CA 56.609 56.609 55.526 1.083 RESID 71 (K): CB 33.261 33.261 35.441 -2.180 RESID 71 (K): H 7.754 7.754 7.774 -0.020 RESID 72 (R): N 122.136 122.136 120.625 1.511 RESID 72 (R): HA 4.576 4.576 4.501 0.075 RESID 72 (R): CA 55.033 55.033 55.568 -0.535 RESID 72 (R): CB 32.195 32.195 31.450 0.745 RESID 72 (R): H 8.400 8.400 8.416 -0.016 RESID 73 (K): N 121.365 121.365 119.477 1.888 RESID 73 (K): HA 4.881 4.881 4.148 0.733 RESID 73 (K): CA 55.369 55.369 56.898 -1.528 RESID 73 (K): CB 34.567 34.567 30.617 3.950 RESID 73 (K): H 8.399 8.399 8.556 -0.157 RESID 74 (D): N 122.006 122.006 125.681 -3.675 RESID 74 (D): HA 4.640 4.640 4.652 -0.012 RESID 74 (D): CA 52.882 52.882 54.496 -1.614 RESID 74 (D): CB 40.407 40.407 41.453 -1.046 RESID 74 (D): H 8.570 8.570 8.062 0.508 RESID 75 (N): N 116.314 116.314 123.388 -7.074 RESID 75 (N): HA 4.541 4.541 4.332 0.209 RESID 75 (N): CA 54.798 54.798 54.181 0.618 RESID 75 (N): CB 38.242 38.242 37.759 0.483 RESID 75 (N): H 8.417 8.417 8.973 -0.556 RESID 76 (E): N 119.074 119.074 112.628 6.446 RESID 76 (E): HA 4.372 4.372 3.961 0.411 RESID 76 (E): CA 56.163 56.163 57.600 -1.438 RESID 76 (E): CB 30.203 30.203 28.340 1.863 RESID 76 (E): H 8.166 8.166 8.312 -0.146 RESID 77 (G): N 107.105 107.105 106.210 0.895 RESID 77 (G): CA 45.278 45.278 45.711 -0.433 RESID 77 (G): H 8.115 8.115 8.366 -0.251 RESID 78 (N): N 119.847 119.847 117.406 2.441 RESID 78 (N): HA 4.741 4.741 4.765 -0.024 RESID 78 (N): CA 52.832 52.832 53.040 -0.208 RESID 78 (N): CB 39.118 39.118 41.525 -2.407 RESID 78 (N): H 8.545 8.545 7.928 0.617 RESID 79 (E): N 121.696 121.696 123.389 -1.693 RESID 79 (E): HA 4.459 4.459 4.133 0.326 RESID 79 (E): CA 56.747 56.747 56.923 -0.176 RESID 79 (E): CB 30.605 30.605 28.917 1.688 RESID 79 (E): H 8.681 8.681 8.645 0.036 RESID 80 (V): N 123.885 123.885 120.130 3.755 RESID 80 (V): HA 4.238 4.238 3.685 0.553 RESID 80 (V): CA 61.531 61.531 63.180 -1.649 RESID 80 (V): CB 33.500 33.500 31.406 2.094 RESID 80 (V): H 8.551 8.551 8.236 0.315 RESID 81 (V): N 126.595 126.595 124.809 1.786 RESID 81 (V): HA 4.419 4.419 4.165 0.254 RESID 81 (V): CA 59.529 59.529 64.256 -4.727 RESID 81 (V): CB 32.822 32.822 30.223 2.599 RESID 81 (V): H 8.397 8.397 8.833 -0.436 RESID 82 (P): HA 4.421 4.421 4.478 -0.057 RESID 82 (P): CA 62.661 62.661 63.080 -0.419 RESID 82 (P): CB 32.336 32.336 31.917 0.419 RESID 83 (K): N 121.854 121.854 117.634 4.220 RESID 83 (K): HA 4.562 4.562 4.617 -0.055 RESID 83 (K): CA 53.596 53.596 53.884 -0.288 RESID 83 (K): CB 32.408 32.408 33.086 -0.678 RESID 83 (K): H 8.309 8.309 8.133 0.176 RESID 84 (P): HA 4.303 4.303 4.444 -0.141 RESID 84 (P): CA 62.543 62.543 62.507 0.036 RESID 84 (P): CB 32.729 32.729 32.656 0.073 RESID 85 (Q): N 121.286 121.286 118.788 2.498 RESID 85 (Q): HA 4.143 4.143 4.385 -0.242 RESID 85 (Q): CA 56.055 56.055 55.481 0.574 RESID 85 (Q): CB 29.738 29.738 30.519 -0.781 RESID 85 (Q): H 8.461 8.461 8.172 0.289 RESID 86 (R): N 120.981 120.981 119.730 1.251 RESID 86 (R): HA 5.167 5.167 5.073 0.094 RESID 86 (R): CA 54.514 54.514 55.202 -0.688 RESID 86 (R): CB 33.327 33.327 33.402 -0.075 RESID 86 (R): H 8.247 8.247 8.274 -0.027 RESID 87 (H): N 120.562 120.562 125.538 -4.976 RESID 87 (H): HA 4.724 4.724 5.092 -0.368 RESID 87 (H): CA 54.106 54.106 54.714 -0.608 RESID 87 (H): CB 33.449 33.449 31.878 1.571 RESID 87 (H): H 8.613 8.613 9.357 -0.744 RESID 88 (M): N 126.389 126.389 121.546 4.843 RESID 88 (M): HA 5.284 5.284 5.192 0.092 RESID 88 (M): CA 54.720 54.720 54.562 0.158 RESID 88 (M): CB 36.014 36.014 34.712 1.302 RESID 88 (M): H 8.732 8.732 8.683 0.049 RESID 89 (F): N 122.260 122.260 119.292 2.968 RESID 89 (F): HA 5.192 5.192 5.101 0.091 RESID 89 (F): CA 56.246 56.246 57.027 -0.781 RESID 89 (F): CB 44.171 44.171 43.583 0.588 RESID 89 (F): H 9.005 9.005 9.296 -0.291 RESID 90 (S): N 115.889 115.889 116.804 -0.915 RESID 90 (S): HA 5.637 5.637 4.997 0.640 RESID 90 (S): CA 56.750 56.750 58.133 -1.383 RESID 90 (S): CB 64.977 64.977 64.595 0.382 RESID 90 (S): H 8.652 8.652 9.168 -0.516 RESID 91 (F): N 120.746 120.746 122.698 -1.952 RESID 91 (F): HA 4.879 4.879 4.805 0.074 RESID 91 (F): CA 57.418 57.418 57.240 0.178 RESID 91 (F): CB 43.524 43.524 43.187 0.337 RESID 91 (F): H 8.970 8.970 8.178 0.792 RESID 92 (N): N 115.909 115.909 117.601 -1.692 RESID 92 (N): HA 5.091 5.091 4.969 0.122 RESID 92 (N): CA 52.517 52.517 52.979 -0.462 RESID 92 (N): CB 39.934 39.934 40.306 -0.372 RESID 92 (N): H 9.113 9.113 9.201 -0.088 RESID 93 (N): N 118.503 118.503 118.131 0.372 RESID 93 (N): HA 4.900 4.900 4.872 0.028 RESID 93 (N): CA 53.078 53.078 53.788 -0.710 RESID 93 (N): CB 41.874 41.874 41.236 0.638 RESID 93 (N): H 7.266 7.266 7.946 -0.680 RESID 94 (R): N 130.177 130.177 125.319 4.858 RESID 94 (R): HA 3.857 3.857 4.004 -0.147 RESID 94 (R): CA 59.154 59.154 59.825 -0.671 RESID 94 (R): CB 30.101 30.101 30.682 -0.581 RESID 94 (R): H 9.309 9.309 8.463 0.846 RESID 95 (T): N 115.564 115.564 114.218 1.346 RESID 95 (T): HA 4.008 4.008 4.101 -0.093 RESID 95 (T): CA 66.418 66.418 65.891 0.527 RESID 95 (T): CB 67.841 67.841 68.340 -0.498 RESID 95 (T): H 7.970 7.970 8.443 -0.473 RESID 96 (V): N 121.776 121.776 121.770 0.006 RESID 96 (V): HA 3.777 3.777 3.747 0.030 RESID 96 (V): CA 66.018 66.018 66.210 -0.192 RESID 96 (V): CB 32.273 32.273 31.776 0.497 RESID 96 (V): H 7.585 7.585 7.217 0.368 RESID 97 (M): N 117.500 117.500 119.799 -2.299 RESID 97 (M): HA 2.353 2.353 3.735 -1.382 RESID 97 (M): CA 59.703 59.703 58.146 1.557 RESID 97 (M): CB 32.302 32.302 31.519 0.783 RESID 97 (M): H 7.324 7.324 7.939 -0.615 RESID 98 (D): N 118.161 118.161 119.480 -1.319 RESID 98 (D): HA 4.281 4.281 4.307 -0.026 RESID 98 (D): CA 57.434 57.434 57.721 -0.287 RESID 98 (D): CB 39.964 39.964 40.541 -0.577 RESID 98 (D): H 8.705 8.705 8.451 0.254 RESID 99 (N): N 120.218 120.218 117.753 2.465 RESID 99 (N): HA 4.451 4.451 4.511 -0.060 RESID 99 (N): CA 55.838 55.838 56.097 -0.259 RESID 99 (N): CB 38.401 38.401 38.947 -0.546 RESID 99 (N): H 8.094 8.094 7.566 0.528 RESID 100 (I): N 121.139 121.139 121.195 -0.056 RESID 100 (I): HA 3.635 3.635 3.753 -0.118 RESID 100 (I): CA 62.888 62.888 63.528 -0.640 RESID 100 (I): CB 35.731 35.731 36.739 -1.008 RESID 100 (I): H 8.035 8.035 8.012 0.023 RESID 101 (K): N 120.778 120.778 120.336 0.442 RESID 101 (K): HA 3.642 3.642 3.858 -0.216 RESID 101 (K): CA 60.381 60.381 59.881 0.500 RESID 101 (K): CB 32.801 32.801 32.282 0.519 RESID 101 (K): H 8.911 8.911 8.087 0.824 RESID 102 (M): N 116.806 116.806 118.813 -2.007 RESID 102 (M): HA 4.183 4.183 4.116 0.067 RESID 102 (M): CA 58.598 58.598 59.147 -0.549 RESID 102 (M): CB 32.203 32.203 32.508 -0.305 RESID 102 (M): H 8.043 8.043 7.908 0.135 RESID 103 (T): N 117.934 117.934 116.191 1.743 RESID 103 (T): HA 3.851 3.851 3.847 0.004 RESID 103 (T): CA 66.460 66.460 66.366 0.094 RESID 103 (T): CB 68.233 68.233 68.375 -0.142 RESID 103 (T): H 7.683 7.683 7.677 0.006 RESID 104 (L): N 119.371 119.371 122.046 -2.675 RESID 104 (L): HA 3.872 3.872 3.843 0.029 RESID 104 (L): CA 58.007 58.007 58.256 -0.249 RESID 104 (L): CB 42.997 42.997 41.710 1.287 RESID 104 (L): H 8.542 8.542 8.538 0.004 RESID 105 (Q): N 118.153 118.153 117.076 1.077 RESID 105 (Q): HA 3.907 3.907 3.911 -0.004 RESID 105 (Q): CA 59.305 59.305 59.126 0.179 RESID 105 (Q): CB 28.375 28.375 28.392 -0.017 RESID 105 (Q): H 8.726 8.726 8.096 0.630 RESID 106 (Q): N 118.162 118.162 117.760 0.402 RESID 106 (Q): HA 4.052 4.052 4.084 -0.032 RESID 106 (Q): CA 58.747 58.747 58.594 0.153 RESID 106 (Q): CB 28.417 28.417 28.756 -0.339 RESID 106 (Q): H 7.588 7.588 7.473 0.115 RESID 107 (I): N 120.255 120.255 119.421 0.834 RESID 107 (I): HA 3.461 3.461 3.582 -0.121 RESID 107 (I): CA 65.536 65.536 64.376 1.160 RESID 107 (I): CB 39.172 39.172 37.758 1.413 RESID 107 (I): H 7.816 7.816 7.152 0.664 RESID 108 (I): N 117.519 117.519 119.675 -2.156 RESID 108 (I): HA 3.789 3.789 3.837 -0.048 RESID 108 (I): CA 65.619 65.619 64.921 0.698 RESID 108 (I): CB 38.319 38.319 37.890 0.429 RESID 108 (I): H 8.727 8.727 7.774 0.953 RESID 109 (S): N 114.275 114.275 115.060 -0.785 RESID 109 (S): HA 4.204 4.204 4.236 -0.032 RESID 109 (S): CA 61.715 61.715 61.036 0.679 RESID 109 (S): CB 62.696 62.696 62.607 0.089 RESID 109 (S): H 7.836 7.836 8.122 -0.286 RESID 110 (R): N 121.119 121.119 121.592 -0.473 RESID 110 (R): HA 4.114 4.114 4.049 0.065 RESID 110 (R): CA 58.274 58.274 58.624 -0.350 RESID 110 (R): CB 29.794 29.794 30.244 -0.450 RESID 110 (R): H 7.552 7.552 7.482 0.070 RESID 111 (Y): N 117.159 117.159 114.139 3.020 RESID 111 (Y): HA 4.771 4.771 4.574 0.197 RESID 111 (Y): CA 57.679 57.679 57.457 0.222 RESID 111 (Y): CB 37.584 37.584 37.504 0.080 RESID 111 (Y): H 7.455 7.455 7.305 0.150 RESID 112 (K): N 121.022 121.022 118.476 2.546 RESID 112 (K): HA 4.350 4.350 4.394 -0.044 RESID 112 (K): CA 57.422 57.422 57.451 -0.029 RESID 112 (K): CB 32.969 32.969 33.356 -0.387 RESID 112 (K): H 7.767 7.767 7.492 0.275 RESID 113 (D): N 120.691 120.691 117.253 3.438 RESID 113 (D): HA 4.622 4.622 4.710 -0.088 RESID 113 (D): CA 54.316 54.316 54.526 -0.210 RESID 113 (D): CB 41.040 41.040 41.757 -0.717 RESID 113 (D): H 8.284 8.284 8.071 0.213 RESID 114 (A): N 123.637 123.637 120.839 2.798 RESID 114 (A): HA 4.341 4.341 4.506 -0.165 RESID 114 (A): CA 52.958 52.958 52.270 0.688 RESID 114 (A): CB 18.898 18.898 19.397 -0.499 RESID 114 (A): H 8.025 8.025 7.797 0.228 N HA C CA CB H RESID 4 (S): -4.437 0.080 ----- -1.147 -1.327 -0.155 RESID 5 (G): 0.034 ----- ----- 0.057 ----- -0.384 RESID 6 (A): 1.984 0.551 ----- 0.038 0.512 0.137 RESID 7 (A): -6.272 0.474 ----- 2.029 1.565 0.667 RESID 8 (I): 6.850 -0.144 ----- -0.397 -0.921 0.900 RESID 9 (F): 2.479 -0.307 ----- 0.541 -1.856 0.540 RESID 10 (E): 2.138 -0.376 ----- -0.210 -1.057 0.468 RESID 11 (K): -10.992 -0.621 ----- 1.746 -0.894 -0.567 RESID 12 (V): 4.156 0.160 ----- 0.451 -1.141 0.356 RESID 13 (S): 0.123 0.063 ----- 0.088 0.252 -0.053 RESID 14 (G): 0.221 ----- ----- 1.010 ----- -0.054 RESID 15 (I): 3.648 0.264 ----- 0.440 2.299 -0.605 RESID 16 (I): 0.091 0.015 ----- -0.176 1.486 0.691 RESID 17 (A): -2.250 -0.255 ----- 1.228 -0.427 -0.327 RESID 18 (I): 0.640 0.454 ----- -0.489 0.367 -0.274 RESID 19 (N): 1.423 0.144 ----- -1.146 -0.139 0.264 RESID 20 (E): -0.489 0.218 ----- -0.349 1.165 0.313 RESID 21 (D): 4.660 -0.094 ----- 1.493 0.222 0.484 RESID 22 (V): -5.283 0.063 ----- -1.123 -0.487 -0.212 RESID 23 (S): -5.561 0.290 ----- -7.780 2.768 -0.406 RESID 24 (P): ----- 0.547 ----- 0.702 4.395 ----- RESID 25 (A): -7.563 0.354 ----- -0.564 1.267 -0.090 RESID 26 (E): -7.283 0.091 ----- 0.408 1.316 -0.319 RESID 27 (L): 0.015 0.025 ----- 0.039 0.607 -0.022 RESID 28 (T): -1.017 0.461 ----- -0.604 1.401 0.018 RESID 29 (W): 2.501 -0.083 ----- -0.150 -0.334 0.835 RESID 30 (R): -1.572 0.040 ----- -0.224 1.187 -1.155 RESID 31 (S): -0.579 -0.231 ----- -0.644 -0.022 -0.502 RESID 32 (T): 4.162 -0.124 ----- 1.261 -0.138 -0.473 RESID 33 (D): -3.740 0.139 ----- -0.203 -0.247 0.002 RESID 34 (G): 0.782 ----- ----- 0.585 ----- 0.464 RESID 35 (D): -1.119 -0.199 ----- -0.049 -1.611 -0.284 RESID 36 (K): 0.302 0.219 ----- -0.210 1.020 0.184 RESID 37 (V): -1.312 0.546 ----- -0.928 1.337 0.102 RESID 38 (H): -1.156 -0.068 ----- 1.590 -0.030 0.618 RESID 39 (T): 5.909 0.114 ----- 0.642 0.474 0.508 RESID 40 (V): 1.047 -0.604 ----- 0.942 -0.305 0.149 RESID 41 (V): 0.563 -0.035 ----- 0.771 0.634 0.129 RESID 42 (L): 0.599 -0.056 ----- 0.822 -0.268 0.505 RESID 43 (S): -5.036 -0.322 ----- -1.965 -1.374 -1.199 RESID 44 (T): -2.192 0.317 ----- -1.406 0.774 0.010 RESID 45 (I): -0.305 0.461 ----- -4.183 -0.718 -0.504 RESID 46 (D): 1.392 -0.090 ----- 0.109 0.738 1.064 RESID 47 (K): -6.784 0.099 ----- -0.780 0.644 -0.237 RESID 48 (L): 1.030 0.652 ----- -1.260 1.278 0.358 RESID 49 (Q): 1.162 0.357 ----- -1.520 -0.518 0.737 RESID 50 (A): -0.525 1.070 ----- -0.807 1.418 0.683 RESID 51 (T): -1.326 -0.136 ----- -1.233 -0.133 -0.250 RESID 52 (P): ----- 0.148 ----- 0.083 0.305 ----- RESID 53 (A): ----- -0.110 ----- 0.726 -0.696 ----- RESID 54 (S): -6.416 -0.089 ----- -1.494 -0.080 -0.485 RESID 55 (S): 0.037 0.076 ----- -1.652 0.424 0.240 RESID 56 (E): 1.434 0.044 ----- -0.682 -0.540 0.202 RESID 57 (K): 0.297 -0.100 ----- 0.056 1.297 0.195 RESID 58 (M): -1.807 -0.300 ----- -0.529 1.564 0.132 RESID 59 (M): 1.756 0.875 ----- 0.173 1.512 0.021 RESID 60 (L): -2.165 0.898 ----- -0.906 1.232 0.679 RESID 61 (R): -3.236 0.020 ----- -0.412 0.095 -2.900 RESID 62 (L): 1.431 0.290 ----- 1.346 -1.121 -0.073 RESID 63 (I): 0.464 -0.133 ----- 1.276 2.078 0.479 RESID 64 (G): 0.382 ----- ----- 0.653 ----- 1.073 RESID 65 (K): 0.875 0.122 ----- -0.707 1.044 0.606 RESID 66 (V): 4.597 -0.143 ----- 1.899 -1.480 0.286 RESID 67 (D): -2.249 0.192 ----- -2.060 0.760 -0.385 RESID 68 (E): 1.798 -0.042 ----- -0.743 0.312 0.600 RESID 69 (S): 1.808 0.035 ----- 0.225 0.199 0.139 RESID 70 (K): 1.178 0.111 ----- -2.076 -0.835 -0.152 RESID 71 (K): 2.656 -0.059 ----- 1.083 -2.180 -0.020 RESID 72 (R): 1.511 0.075 ----- -0.535 0.745 -0.016 RESID 73 (K): 1.888 0.733 ----- -1.528 3.950 -0.157 RESID 74 (D): -3.675 -0.012 ----- -1.614 -1.046 0.508 RESID 75 (N): -7.074 0.209 ----- 0.618 0.483 -0.556 RESID 76 (E): 6.446 0.411 ----- -1.438 1.863 -0.146 RESID 77 (G): 0.895 ----- ----- -0.433 ----- -0.251 RESID 78 (N): 2.441 -0.024 ----- -0.208 -2.407 0.617 RESID 79 (E): -1.693 0.326 ----- -0.176 1.688 0.036 RESID 80 (V): 3.755 0.553 ----- -1.649 2.094 0.315 RESID 81 (V): 1.786 0.254 ----- -4.727 2.599 -0.436 RESID 82 (P): ----- -0.057 ----- -0.419 0.419 ----- RESID 83 (K): 4.220 -0.055 ----- -0.288 -0.678 0.176 RESID 84 (P): ----- -0.141 ----- 0.036 0.073 ----- RESID 85 (Q): 2.498 -0.242 ----- 0.574 -0.781 0.289 RESID 86 (R): 1.251 0.094 ----- -0.688 -0.075 -0.027 RESID 87 (H): -4.976 -0.368 ----- -0.608 1.571 -0.744 RESID 88 (M): 4.843 0.092 ----- 0.158 1.302 0.049 RESID 89 (F): 2.968 0.091 ----- -0.781 0.588 -0.291 RESID 90 (S): -0.915 0.640 ----- -1.383 0.382 -0.516 RESID 91 (F): -1.952 0.074 ----- 0.178 0.337 0.792 RESID 92 (N): -1.692 0.122 ----- -0.462 -0.372 -0.088 RESID 93 (N): 0.372 0.028 ----- -0.710 0.638 -0.680 RESID 94 (R): 4.858 -0.147 ----- -0.671 -0.581 0.846 RESID 95 (T): 1.346 -0.093 ----- 0.527 -0.498 -0.473 RESID 96 (V): 0.006 0.030 ----- -0.192 0.497 0.368 RESID 97 (M): -2.299 -1.382 ----- 1.557 0.783 -0.615 RESID 98 (D): -1.319 -0.026 ----- -0.287 -0.577 0.254 RESID 99 (N): 2.465 -0.060 ----- -0.259 -0.546 0.528 RESID 100 (I): -0.056 -0.118 ----- -0.640 -1.008 0.023 RESID 101 (K): 0.442 -0.216 ----- 0.500 0.519 0.824 RESID 102 (M): -2.007 0.067 ----- -0.549 -0.305 0.135 RESID 103 (T): 1.743 0.004 ----- 0.094 -0.142 0.006 RESID 104 (L): -2.675 0.029 ----- -0.249 1.287 0.004 RESID 105 (Q): 1.077 -0.004 ----- 0.179 -0.017 0.630 RESID 106 (Q): 0.402 -0.032 ----- 0.153 -0.339 0.115 RESID 107 (I): 0.834 -0.121 ----- 1.160 1.413 0.664 RESID 108 (I): -2.156 -0.048 ----- 0.698 0.429 0.953 RESID 109 (S): -0.785 -0.032 ----- 0.679 0.089 -0.286 RESID 110 (R): -0.473 0.065 ----- -0.350 -0.450 0.070 RESID 111 (Y): 3.020 0.197 ----- 0.222 0.080 0.150 RESID 112 (K): 2.546 -0.044 ----- -0.029 -0.387 0.275 RESID 113 (D): 3.438 -0.088 ----- -0.210 -0.717 0.213 RESID 114 (A): 2.798 -0.165 ----- 0.688 -0.499 0.228 DATA CS_STAT_INFO N RMS: 3.176 ppm Count: 106 Average Difference: -0.001 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 117 Average Difference: -0.064 +/- 0.325 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: 1.302 ppm Count: 112 Average Difference: 0.251 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 107 Average Difference: -0.320 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 106 Average Difference: -0.071 +/- 0.545 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.281 0.390 RESID 3 (H): CA 56.018 56.018 56.997 -0.979 RESID 3 (H): CB 31.012 31.012 27.971 3.041 RESID 4 (S): N 113.582 113.582 111.802 1.780 RESID 4 (S): HA 5.476 5.476 5.448 0.028 RESID 4 (S): CA 56.911 56.911 57.105 -0.194 RESID 4 (S): CB 66.007 66.007 66.930 -0.923 RESID 4 (S): H 7.846 7.846 7.822 0.024 RESID 5 (G): N 106.287 106.287 107.519 -1.232 RESID 5 (G): CA 45.598 45.598 45.456 0.141 RESID 5 (G): H 8.370 8.370 8.293 0.077 RESID 6 (A): N 125.234 125.234 122.625 2.609 RESID 6 (A): HA 4.944 4.944 4.834 0.110 RESID 6 (A): CA 52.724 52.724 52.649 0.075 RESID 6 (A): CB 19.191 19.191 19.678 -0.487 RESID 6 (A): H 8.641 8.641 8.534 0.107 RESID 7 (A): N 120.006 120.006 123.739 -3.733 RESID 7 (A): HA 4.646 4.646 4.437 0.209 RESID 7 (A): CA 51.586 51.586 51.004 0.582 RESID 7 (A): CB 23.812 23.812 21.933 1.879 RESID 7 (A): H 8.383 8.383 8.969 -0.586 RESID 8 (I): N 125.510 125.510 123.153 2.357 RESID 8 (I): HA 4.983 4.983 5.273 -0.290 RESID 8 (I): CA 60.045 60.045 59.854 0.191 RESID 8 (I): CB 39.721 39.721 40.137 -0.416 RESID 8 (I): H 9.350 9.350 8.377 0.973 RESID 9 (F): N 129.603 129.603 128.497 1.106 RESID 9 (F): HA 4.285 4.285 4.331 -0.046 RESID 9 (F): CA 56.230 56.230 54.797 1.433 RESID 9 (F): CB 39.649 39.649 39.828 -0.180 RESID 9 (F): H 8.451 8.451 9.016 -0.565 RESID 10 (E): N 126.293 126.293 121.552 4.741 RESID 10 (E): HA 3.170 3.170 3.610 -0.440 RESID 10 (E): CA 56.764 56.764 57.798 -1.034 RESID 10 (E): CB 26.641 26.641 27.608 -0.967 RESID 10 (E): H 8.689 8.689 8.585 0.104 RESID 11 (K): N 104.794 104.794 113.162 -8.368 RESID 11 (K): HA 3.397 3.397 4.161 -0.764 RESID 11 (K): CA 58.589 58.589 56.890 1.699 RESID 11 (K): CB 30.213 30.213 33.125 -2.912 RESID 11 (K): H 7.878 7.878 7.447 0.431 RESID 12 (V): N 123.788 123.788 122.803 0.985 RESID 12 (V): HA 4.410 4.410 4.156 0.254 RESID 12 (V): CA 61.803 61.803 62.566 -0.763 RESID 12 (V): CB 34.310 34.310 32.321 1.990 RESID 12 (V): H 7.923 7.923 7.858 0.065 RESID 13 (S): N 121.865 121.865 123.115 -1.250 RESID 13 (S): HA 4.618 4.618 4.996 -0.378 RESID 13 (S): CA 59.724 59.724 58.053 1.671 RESID 13 (S): CB 63.709 63.709 64.214 -0.505 RESID 13 (S): H 8.880 8.880 8.644 0.236 RESID 14 (G): N 113.235 113.235 112.429 0.806 RESID 14 (G): CA 46.397 46.397 43.929 2.468 RESID 14 (G): H 8.283 8.283 9.580 -1.297 RESID 15 (I): N 123.254 123.254 118.891 4.363 RESID 15 (I): HA 4.807 4.807 4.775 0.032 RESID 15 (I): CA 59.373 59.373 58.680 0.693 RESID 15 (I): CB 41.731 41.731 38.743 2.988 RESID 15 (I): H 8.305 8.305 8.747 -0.442 RESID 16 (I): N 128.582 128.582 127.510 1.072 RESID 16 (I): HA 4.966 4.966 5.279 -0.313 RESID 16 (I): CA 59.827 59.827 59.051 0.776 RESID 16 (I): CB 41.896 41.896 42.043 -0.147 RESID 16 (I): H 9.425 9.425 9.046 0.379 RESID 17 (A): N 128.450 128.450 129.165 -0.715 RESID 17 (A): HA 5.092 5.092 5.340 -0.248 RESID 17 (A): CA 51.225 51.225 50.518 0.707 RESID 17 (A): CB 22.309 22.309 22.218 0.091 RESID 17 (A): H 8.969 8.969 9.199 -0.230 RESID 18 (I): N 122.347 122.347 123.156 -0.809 RESID 18 (I): HA 4.573 4.573 4.894 -0.321 RESID 18 (I): CA 60.692 60.692 59.903 0.789 RESID 18 (I): CB 39.160 39.160 39.746 -0.586 RESID 18 (I): H 8.663 8.663 8.846 -0.183 RESID 19 (N): N 128.337 128.337 126.589 1.748 RESID 19 (N): HA 5.065 5.065 4.876 0.189 RESID 19 (N): CA 51.685 51.685 52.533 -0.848 RESID 19 (N): CB 39.666 39.666 38.687 0.979 RESID 19 (N): H 9.375 9.375 9.129 0.246 RESID 20 (E): N 121.680 121.680 122.477 -0.797 RESID 20 (E): HA 4.692 4.692 4.110 0.582 RESID 20 (E): CA 55.920 55.920 58.267 -2.347 RESID 20 (E): CB 30.883 30.883 29.695 1.188 RESID 20 (E): H 9.037 9.037 8.188 0.849 RESID 21 (D): N 121.002 121.002 117.597 3.405 RESID 21 (D): HA 4.608 4.608 4.429 0.179 RESID 21 (D): CA 55.496 55.496 55.998 -0.502 RESID 21 (D): CB 40.690 40.690 40.918 -0.228 RESID 21 (D): H 8.715 8.715 8.169 0.546 RESID 22 (V): N 113.093 113.093 119.067 -5.974 RESID 22 (V): HA 4.311 4.311 4.248 0.063 RESID 22 (V): CA 59.108 59.108 60.768 -1.660 RESID 22 (V): CB 34.034 34.034 33.341 0.693 RESID 22 (V): H 6.833 6.833 7.306 -0.473 RESID 23 (S): N 114.961 114.961 123.296 -8.335 RESID 23 (S): HA 4.730 4.730 4.406 0.324 RESID 23 (S): CA 53.648 53.648 63.153 -9.505 RESID 23 (S): CB 64.924 64.924 62.033 2.891 RESID 23 (S): H 8.044 8.044 8.809 -0.765 RESID 24 (P): HA 4.756 4.756 4.101 0.655 RESID 24 (P): CA 62.854 62.854 63.771 -0.917 RESID 24 (P): CB 34.798 34.798 31.497 3.301 RESID 25 (A): N 120.374 120.374 117.340 3.034 RESID 25 (A): HA 4.504 4.504 4.238 0.266 RESID 25 (A): CA 52.535 52.535 52.554 -0.019 RESID 25 (A): CB 20.714 20.714 18.903 1.811 RESID 25 (A): H 7.955 7.955 7.686 0.269 RESID 26 (E): N 115.442 115.442 118.759 -3.317 RESID 26 (E): HA 5.034 5.034 4.645 0.389 RESID 26 (E): CA 54.061 54.061 55.403 -1.342 RESID 26 (E): CB 34.528 34.528 34.317 0.211 RESID 26 (E): H 7.847 7.847 8.060 -0.213 RESID 27 (L): N 124.501 124.501 127.646 -3.145 RESID 27 (L): HA 5.021 5.021 5.171 -0.150 RESID 27 (L): CA 53.585 53.585 53.467 0.118 RESID 27 (L): CB 45.727 45.727 44.228 1.499 RESID 27 (L): H 8.878 8.878 8.322 0.556 RESID 28 (T): N 121.690 121.690 124.123 -2.433 RESID 28 (T): HA 5.200 5.200 4.908 0.292 RESID 28 (T): CA 61.259 61.259 62.884 -1.625 RESID 28 (T): CB 71.693 71.693 70.339 1.354 RESID 28 (T): H 9.264 9.264 9.200 0.064 RESID 29 (W): N 129.692 129.692 129.576 0.116 RESID 29 (W): HA 5.417 5.417 5.297 0.120 RESID 29 (W): CA 55.805 55.805 55.704 0.101 RESID 29 (W): CB 32.181 32.181 31.907 0.274 RESID 29 (W): H 9.429 9.429 9.131 0.298 RESID 30 (R): N 126.426 126.426 128.004 -1.578 RESID 30 (R): HA 4.813 4.813 4.422 0.391 RESID 30 (R): CA 53.349 53.349 54.084 -0.735 RESID 30 (R): CB 33.832 33.832 33.439 0.393 RESID 30 (R): H 7.602 7.602 8.992 -1.390 RESID 31 (S): N 118.496 118.496 118.990 -0.494 RESID 31 (S): HA 4.108 4.108 4.048 0.060 RESID 31 (S): CA 57.777 57.777 58.628 -0.851 RESID 31 (S): CB 64.221 64.221 63.198 1.023 RESID 31 (S): H 8.089 8.089 8.025 0.064 RESID 32 (T): N 119.210 119.210 118.177 1.033 RESID 32 (T): HA 3.855 3.855 4.086 -0.231 RESID 32 (T): CA 66.281 66.281 65.280 1.001 RESID 32 (T): CB 68.554 68.554 68.997 -0.443 RESID 32 (T): H 8.542 8.542 8.350 0.192 RESID 33 (D): N 117.365 117.365 119.484 -2.119 RESID 33 (D): HA 4.614 4.614 4.717 -0.103 RESID 33 (D): CA 54.460 54.460 54.511 -0.051 RESID 33 (D): CB 41.103 41.103 40.625 0.478 RESID 33 (D): H 8.220 8.220 8.083 0.137 RESID 34 (G): N 107.685 107.685 110.149 -2.464 RESID 34 (G): CA 45.622 45.622 45.237 0.385 RESID 34 (G): H 8.254 8.254 8.074 0.180 RESID 35 (D): N 118.050 118.050 120.438 -2.388 RESID 35 (D): HA 4.509 4.509 4.643 -0.134 RESID 35 (D): CA 54.826 54.826 54.520 0.306 RESID 35 (D): CB 41.168 41.168 42.276 -1.108 RESID 35 (D): H 8.257 8.257 8.314 -0.057 RESID 36 (K): N 120.447 120.447 121.957 -1.510 RESID 36 (K): HA 4.813 4.813 4.710 0.103 RESID 36 (K): CA 55.533 55.533 55.718 -0.185 RESID 36 (K): CB 35.789 35.789 33.713 2.076 RESID 36 (K): H 7.757 7.757 7.983 -0.226 RESID 37 (V): N 121.785 121.785 124.439 -2.654 RESID 37 (V): HA 5.272 5.272 4.862 0.410 RESID 37 (V): CA 60.276 60.276 60.518 -0.242 RESID 37 (V): CB 35.955 35.955 35.086 0.869 RESID 37 (V): H 8.535 8.535 8.480 0.055 RESID 38 (H): N 126.415 126.415 127.843 -1.428 RESID 38 (H): HA 5.047 5.047 5.095 -0.048 RESID 38 (H): CA 56.077 56.077 54.885 1.192 RESID 38 (H): CB 34.269 34.269 34.252 0.017 RESID 38 (H): H 9.656 9.656 9.089 0.567 RESID 39 (T): N 124.285 124.285 120.107 4.178 RESID 39 (T): HA 5.138 5.138 5.071 0.067 RESID 39 (T): CA 61.509 61.509 61.250 0.259 RESID 39 (T): CB 71.004 71.004 70.448 0.556 RESID 39 (T): H 8.349 8.349 7.816 0.533 RESID 40 (V): N 126.093 126.093 125.900 0.193 RESID 40 (V): HA 3.906 3.906 4.310 -0.404 RESID 40 (V): CA 60.445 60.445 60.436 0.009 RESID 40 (V): CB 34.403 34.403 35.296 -0.893 RESID 40 (V): H 9.368 9.368 8.517 0.851 RESID 41 (V): N 130.582 130.582 129.208 1.374 RESID 41 (V): HA 3.973 3.973 3.944 0.029 RESID 41 (V): CA 63.777 63.777 63.675 0.102 RESID 41 (V): CB 30.955 30.955 31.637 -0.682 RESID 41 (V): H 9.031 9.031 8.544 0.487 RESID 42 (L): N 130.805 130.805 129.265 1.540 RESID 42 (L): HA 3.933 3.933 4.044 -0.111 RESID 42 (L): CA 58.672 58.672 57.783 0.889 RESID 42 (L): CB 40.971 40.971 41.902 -0.931 RESID 42 (L): H 9.178 9.178 8.841 0.337 RESID 43 (S): N 109.190 109.190 113.193 -4.003 RESID 43 (S): HA 3.913 3.913 4.264 -0.351 RESID 43 (S): CA 59.401 59.401 61.208 -1.807 RESID 43 (S): CB 61.407 61.407 63.280 -1.873 RESID 43 (S): H 6.954 6.954 7.933 -0.979 RESID 44 (T): N 110.305 110.305 112.504 -2.199 RESID 44 (T): HA 4.508 4.508 4.176 0.332 RESID 44 (T): CA 62.173 62.173 63.739 -1.566 RESID 44 (T): CB 69.990 69.990 69.182 0.808 RESID 44 (T): H 7.640 7.640 7.409 0.231 RESID 45 (I): N 120.886 120.886 120.964 -0.078 RESID 45 (I): HA 4.307 4.307 3.770 0.537 RESID 45 (I): CA 57.892 57.892 62.169 -4.277 RESID 45 (I): CB 36.526 36.526 37.293 -0.767 RESID 45 (I): H 7.100 7.100 7.551 -0.451 RESID 46 (D): N 126.383 126.383 124.932 1.451 RESID 46 (D): HA 4.690 4.690 4.802 -0.112 RESID 46 (D): CA 54.787 54.787 54.628 0.159 RESID 46 (D): CB 44.737 44.737 44.323 0.414 RESID 46 (D): H 9.315 9.315 9.060 0.255 RESID 47 (K): N 112.478 112.478 117.597 -5.119 RESID 47 (K): HA 4.720 4.720 4.738 -0.018 RESID 47 (K): CA 54.531 54.531 54.599 -0.069 RESID 47 (K): CB 36.758 36.758 36.226 0.532 RESID 47 (K): H 7.534 7.534 7.957 -0.423 RESID 48 (L): N 123.049 123.049 121.757 1.292 RESID 48 (L): HA 5.150 5.150 4.572 0.578 RESID 48 (L): CA 53.196 53.196 54.341 -1.145 RESID 48 (L): CB 44.860 44.860 43.605 1.255 RESID 48 (L): H 8.743 8.743 8.460 0.283 RESID 49 (Q): N 123.258 123.258 124.317 -1.059 RESID 49 (Q): HA 5.004 5.004 4.750 0.254 RESID 49 (Q): CA 53.594 53.594 54.861 -1.268 RESID 49 (Q): CB 33.068 33.068 33.390 -0.322 RESID 49 (Q): H 9.240 9.240 8.513 0.727 RESID 50 (A): N 123.940 123.940 125.126 -1.186 RESID 50 (A): HA 5.712 5.712 4.613 1.099 RESID 50 (A): CA 50.008 50.008 50.859 -0.851 RESID 50 (A): CB 23.657 23.657 22.365 1.292 RESID 50 (A): H 8.961 8.961 8.326 0.635 RESID 51 (T): N 113.385 113.385 113.879 -0.494 RESID 51 (T): HA 4.400 4.400 4.678 -0.278 RESID 51 (T): CA 59.398 59.398 59.622 -0.224 RESID 51 (T): CB 68.031 68.031 68.835 -0.805 RESID 51 (T): H 8.278 8.278 8.698 -0.420 RESID 52 (P): HA 4.613 4.613 4.505 0.108 RESID 52 (P): CA 62.500 62.500 62.013 0.487 RESID 52 (P): CB 32.600 32.600 32.420 0.180 RESID 53 (A): HA 4.044 4.044 4.158 -0.114 RESID 53 (A): CA 54.894 54.894 54.260 0.634 RESID 53 (A): CB 18.087 18.087 18.743 -0.656 RESID 54 (S): N 106.351 106.351 113.204 -6.853 RESID 54 (S): HA 4.249 4.249 4.330 -0.081 RESID 54 (S): CA 58.090 58.090 58.839 -0.749 RESID 54 (S): CB 63.085 63.085 63.235 -0.150 RESID 54 (S): H 7.652 7.652 8.082 -0.430 RESID 55 (S): N 116.965 116.965 116.589 0.376 RESID 55 (S): HA 4.481 4.481 4.401 0.080 RESID 55 (S): CA 57.450 57.450 58.374 -0.924 RESID 55 (S): CB 64.152 64.152 64.413 -0.261 RESID 55 (S): H 7.621 7.621 7.464 0.157 RESID 56 (E): N 125.504 125.504 122.018 3.486 RESID 56 (E): HA 4.165 4.165 4.240 -0.075 RESID 56 (E): CA 57.790 57.790 57.949 -0.159 RESID 56 (E): CB 29.380 29.380 29.920 -0.540 RESID 56 (E): H 8.900 8.900 8.759 0.141 RESID 57 (K): N 118.852 118.852 120.094 -1.242 RESID 57 (K): HA 4.271 4.271 4.337 -0.066 RESID 57 (K): CA 55.301 55.301 55.262 0.039 RESID 57 (K): CB 33.406 33.406 32.378 1.028 RESID 57 (K): H 8.046 8.046 8.039 0.007 RESID 58 (M): N 124.569 124.569 125.895 -1.326 RESID 58 (M): HA 4.298 4.298 4.493 -0.195 RESID 58 (M): CA 55.097 55.097 55.914 -0.817 RESID 58 (M): CB 34.898 34.898 32.834 2.064 RESID 58 (M): H 8.828 8.828 8.658 0.170 RESID 59 (M): N 120.987 120.987 120.687 0.300 RESID 59 (M): HA 5.770 5.770 5.058 0.712 RESID 59 (M): CA 54.710 54.710 55.143 -0.433 RESID 59 (M): CB 39.417 39.417 38.301 1.116 RESID 59 (M): H 8.373 8.373 9.083 -0.710 RESID 60 (L): N 118.365 118.365 119.787 -1.422 RESID 60 (L): HA 5.601 5.601 4.766 0.835 RESID 60 (L): CA 52.986 52.986 54.440 -1.454 RESID 60 (L): CB 47.341 47.341 46.316 1.026 RESID 60 (L): H 9.029 9.029 9.417 -0.388 RESID 61 (R): N 121.269 121.269 122.565 -1.296 RESID 61 (R): HA 5.443 5.443 5.422 0.021 RESID 61 (R): CA 54.634 54.634 55.340 -0.706 RESID 61 (R): CB 34.722 34.722 34.611 0.111 RESID 61 (R): H 6.284 6.284 9.178 -2.894 RESID 62 (L): N 126.662 126.662 125.825 0.837 RESID 62 (L): HA 5.045 5.045 4.794 0.251 RESID 62 (L): CA 54.249 54.249 53.735 0.514 RESID 62 (L): CB 43.062 43.062 45.554 -2.492 RESID 62 (L): H 9.255 9.255 9.308 -0.053 RESID 63 (I): N 123.421 123.421 121.285 2.136 RESID 63 (I): HA 4.605 4.605 4.696 -0.091 RESID 63 (I): CA 59.838 59.838 58.343 1.495 RESID 63 (I): CB 38.721 38.721 38.134 0.587 RESID 63 (I): H 8.938 8.938 7.972 0.966 RESID 64 (G): N 115.528 115.528 114.861 0.667 RESID 64 (G): CA 45.584 45.584 44.166 1.418 RESID 64 (G): H 9.326 9.326 8.947 0.379 RESID 65 (K): N 119.432 119.432 120.192 -0.760 RESID 65 (K): HA 4.289 4.289 4.200 0.089 RESID 65 (K): CA 56.602 56.602 57.577 -0.975 RESID 65 (K): CB 34.433 34.433 33.333 1.100 RESID 65 (K): H 8.347 8.347 7.852 0.495 RESID 66 (V): N 122.174 122.174 118.345 3.829 RESID 66 (V): HA 4.082 4.082 4.291 -0.209 RESID 66 (V): CA 62.229 62.229 61.593 0.636 RESID 66 (V): CB 33.298 33.298 34.967 -1.669 RESID 66 (V): H 8.627 8.627 8.001 0.626 RESID 67 (D): N 125.488 125.488 126.913 -1.425 RESID 67 (D): HA 4.708 4.708 4.916 -0.208 RESID 67 (D): CA 53.107 53.107 53.991 -0.884 RESID 67 (D): CB 40.988 40.988 41.960 -0.972 RESID 67 (D): H 8.450 8.450 8.767 -0.317 RESID 68 (E): N 124.482 124.482 123.229 1.253 RESID 68 (E): HA 4.103 4.103 4.634 -0.531 RESID 68 (E): CA 57.718 57.718 56.227 1.491 RESID 68 (E): CB 29.619 29.619 30.656 -1.037 RESID 68 (E): H 8.748 8.748 8.792 -0.044 RESID 69 (S): N 115.608 115.608 118.659 -3.051 RESID 69 (S): HA 4.321 4.321 4.519 -0.198 RESID 69 (S): CA 60.088 60.088 58.671 1.417 RESID 69 (S): CB 63.235 63.235 63.388 -0.153 RESID 69 (S): H 8.488 8.488 8.445 0.043 RESID 70 (K): N 121.729 121.729 121.704 0.025 RESID 70 (K): HA 4.400 4.400 4.344 0.056 RESID 70 (K): CA 55.358 55.358 56.775 -1.417 RESID 70 (K): CB 32.498 32.498 32.830 -0.332 RESID 70 (K): H 7.698 7.698 8.026 -0.328 RESID 71 (K): N 121.014 121.014 119.317 1.697 RESID 71 (K): HA 4.389 4.389 4.004 0.385 RESID 71 (K): CA 56.609 56.609 56.772 -0.163 RESID 71 (K): CB 33.261 33.261 31.704 1.557 RESID 71 (K): H 7.754 7.754 8.174 -0.420 RESID 72 (R): N 122.136 122.136 124.170 -2.034 RESID 72 (R): HA 4.576 4.576 4.550 0.026 RESID 72 (R): CA 55.033 55.033 54.283 0.750 RESID 72 (R): CB 32.195 32.195 32.716 -0.521 RESID 72 (R): H 8.400 8.400 8.252 0.148 RESID 73 (K): N 121.365 121.365 117.986 3.379 RESID 73 (K): HA 4.881 4.881 4.070 0.811 RESID 73 (K): CA 55.369 55.369 56.699 -1.330 RESID 73 (K): CB 34.567 34.567 31.191 3.376 RESID 73 (K): H 8.399 8.399 8.567 -0.168 RESID 74 (D): N 122.006 122.006 121.819 0.187 RESID 74 (D): HA 4.640 4.640 4.609 0.031 RESID 74 (D): CA 52.882 52.882 54.478 -1.596 RESID 74 (D): CB 40.407 40.407 41.837 -1.430 RESID 74 (D): H 8.570 8.570 8.415 0.155 RESID 75 (N): N 116.314 116.314 119.713 -3.399 RESID 75 (N): HA 4.541 4.541 4.454 0.087 RESID 75 (N): CA 54.798 54.798 54.218 0.580 RESID 75 (N): CB 38.242 38.242 37.811 0.431 RESID 75 (N): H 8.417 8.417 8.733 -0.316 RESID 76 (E): N 119.074 119.074 118.296 0.778 RESID 76 (E): HA 4.372 4.372 4.376 -0.004 RESID 76 (E): CA 56.163 56.163 56.696 -0.533 RESID 76 (E): CB 30.203 30.203 30.522 -0.319 RESID 76 (E): H 8.166 8.166 8.298 -0.132 RESID 77 (G): N 107.105 107.105 109.567 -2.462 RESID 77 (G): CA 45.278 45.278 44.733 0.544 RESID 77 (G): H 8.115 8.115 8.142 -0.027 RESID 78 (N): N 119.847 119.847 119.929 -0.082 RESID 78 (N): HA 4.741 4.741 4.219 0.522 RESID 78 (N): CA 52.832 52.832 53.516 -0.684 RESID 78 (N): CB 39.118 39.118 38.443 0.675 RESID 78 (N): H 8.545 8.545 8.554 -0.009 RESID 79 (E): N 121.696 121.696 120.992 0.704 RESID 79 (E): HA 4.459 4.459 4.139 0.320 RESID 79 (E): CA 56.747 56.747 56.965 -0.218 RESID 79 (E): CB 30.605 30.605 29.937 0.668 RESID 79 (E): H 8.681 8.681 8.664 0.017 RESID 80 (V): N 123.885 123.885 124.286 -0.401 RESID 80 (V): HA 4.238 4.238 4.286 -0.048 RESID 80 (V): CA 61.531 61.531 61.322 0.209 RESID 80 (V): CB 33.500 33.500 34.437 -0.937 RESID 80 (V): H 8.551 8.551 7.795 0.756 RESID 81 (V): N 126.595 126.595 124.046 2.549 RESID 81 (V): HA 4.419 4.419 4.647 -0.228 RESID 81 (V): CA 59.529 59.529 58.910 0.619 RESID 81 (V): CB 32.822 32.822 34.363 -1.541 RESID 81 (V): H 8.397 8.397 8.336 0.061 RESID 82 (P): HA 4.421 4.421 4.554 -0.133 RESID 82 (P): CA 62.661 62.661 62.347 0.314 RESID 82 (P): CB 32.336 32.336 29.696 2.640 RESID 83 (K): N 121.854 121.854 122.143 -0.289 RESID 83 (K): HA 4.562 4.562 4.429 0.133 RESID 83 (K): CA 53.596 53.596 54.625 -1.029 RESID 83 (K): CB 32.408 32.408 32.352 0.056 RESID 83 (K): H 8.309 8.309 7.966 0.343 RESID 84 (P): HA 4.303 4.303 4.408 -0.105 RESID 84 (P): CA 62.543 62.543 62.644 -0.101 RESID 84 (P): CB 32.729 32.729 32.487 0.242 RESID 85 (Q): N 121.286 121.286 122.253 -0.967 RESID 85 (Q): HA 4.143 4.143 4.372 -0.229 RESID 85 (Q): CA 56.055 56.055 54.854 1.201 RESID 85 (Q): CB 29.738 29.738 28.839 0.899 RESID 85 (Q): H 8.461 8.461 8.554 -0.093 RESID 86 (R): N 120.981 120.981 127.275 -6.294 RESID 86 (R): HA 5.167 5.167 5.198 -0.031 RESID 86 (R): CA 54.514 54.514 54.633 -0.119 RESID 86 (R): CB 33.327 33.327 31.502 1.825 RESID 86 (R): H 8.247 8.247 8.439 -0.192 RESID 87 (H): N 120.562 120.562 125.030 -4.468 RESID 87 (H): HA 4.724 4.724 5.050 -0.326 RESID 87 (H): CA 54.106 54.106 54.740 -0.634 RESID 87 (H): CB 33.449 33.449 31.916 1.533 RESID 87 (H): H 8.613 8.613 8.931 -0.318 RESID 88 (M): N 126.389 126.389 120.914 5.475 RESID 88 (M): HA 5.284 5.284 5.297 -0.013 RESID 88 (M): CA 54.720 54.720 54.854 -0.134 RESID 88 (M): CB 36.014 36.014 33.605 2.409 RESID 88 (M): H 8.732 8.732 8.813 -0.081 RESID 89 (F): N 122.260 122.260 124.746 -2.486 RESID 89 (F): HA 5.192 5.192 5.298 -0.106 RESID 89 (F): CA 56.246 56.246 56.404 -0.158 RESID 89 (F): CB 44.171 44.171 41.748 2.423 RESID 89 (F): H 9.005 9.005 9.316 -0.311 RESID 90 (S): N 115.889 115.889 117.499 -1.610 RESID 90 (S): HA 5.637 5.637 4.799 0.838 RESID 90 (S): CA 56.750 56.750 58.832 -2.082 RESID 90 (S): CB 64.977 64.977 64.330 0.647 RESID 90 (S): H 8.652 8.652 8.837 -0.185 RESID 91 (F): N 120.746 120.746 119.856 0.890 RESID 91 (F): HA 4.879 4.879 4.766 0.113 RESID 91 (F): CA 57.418 57.418 58.104 -0.686 RESID 91 (F): CB 43.524 43.524 43.379 0.145 RESID 91 (F): H 8.970 8.970 8.222 0.748 RESID 92 (N): N 115.909 115.909 118.281 -2.372 RESID 92 (N): HA 5.091 5.091 4.915 0.176 RESID 92 (N): CA 52.517 52.517 53.058 -0.541 RESID 92 (N): CB 39.934 39.934 39.642 0.292 RESID 92 (N): H 9.113 9.113 8.797 0.316 RESID 93 (N): N 118.503 118.503 118.075 0.428 RESID 93 (N): HA 4.900 4.900 4.809 0.091 RESID 93 (N): CA 53.078 53.078 53.690 -0.612 RESID 93 (N): CB 41.874 41.874 40.224 1.650 RESID 93 (N): H 7.266 7.266 8.081 -0.815 RESID 94 (R): N 130.177 130.177 126.201 3.976 RESID 94 (R): HA 3.857 3.857 4.022 -0.165 RESID 94 (R): CA 59.154 59.154 59.391 -0.237 RESID 94 (R): CB 30.101 30.101 30.236 -0.135 RESID 94 (R): H 9.309 9.309 8.880 0.429 RESID 95 (T): N 115.564 115.564 114.835 0.729 RESID 95 (T): HA 4.008 4.008 4.179 -0.171 RESID 95 (T): CA 66.418 66.418 65.445 0.973 RESID 95 (T): CB 67.841 67.841 68.153 -0.312 RESID 95 (T): H 7.970 7.970 8.181 -0.211 RESID 96 (V): N 121.776 121.776 122.246 -0.470 RESID 96 (V): HA 3.777 3.777 3.802 -0.025 RESID 96 (V): CA 66.018 66.018 66.567 -0.549 RESID 96 (V): CB 32.273 32.273 31.759 0.514 RESID 96 (V): H 7.585 7.585 7.717 -0.132 RESID 97 (M): N 117.500 117.500 119.002 -1.502 RESID 97 (M): HA 2.353 2.353 2.937 -0.584 RESID 97 (M): CA 59.703 59.703 58.775 0.928 RESID 97 (M): CB 32.302 32.302 32.144 0.158 RESID 97 (M): H 7.324 7.324 8.580 -1.256 RESID 98 (D): N 118.161 118.161 118.695 -0.534 RESID 98 (D): HA 4.281 4.281 4.403 -0.122 RESID 98 (D): CA 57.434 57.434 56.951 0.483 RESID 98 (D): CB 39.964 39.964 40.335 -0.371 RESID 98 (D): H 8.705 8.705 7.719 0.986 RESID 99 (N): N 120.218 120.218 119.181 1.037 RESID 99 (N): HA 4.451 4.451 4.454 -0.003 RESID 99 (N): CA 55.838 55.838 55.583 0.255 RESID 99 (N): CB 38.401 38.401 38.345 0.056 RESID 99 (N): H 8.094 8.094 7.559 0.535 RESID 100 (I): N 121.139 121.139 119.906 1.233 RESID 100 (I): HA 3.635 3.635 3.822 -0.187 RESID 100 (I): CA 62.888 62.888 63.547 -0.659 RESID 100 (I): CB 35.731 35.731 36.912 -1.181 RESID 100 (I): H 8.035 8.035 7.486 0.549 RESID 101 (K): N 120.778 120.778 121.023 -0.245 RESID 101 (K): HA 3.642 3.642 3.944 -0.302 RESID 101 (K): CA 60.381 60.381 59.795 0.586 RESID 101 (K): CB 32.801 32.801 32.433 0.368 RESID 101 (K): H 8.911 8.911 7.299 1.612 RESID 102 (M): N 116.806 116.806 114.857 1.949 RESID 102 (M): HA 4.183 4.183 4.203 -0.020 RESID 102 (M): CA 58.598 58.598 59.050 -0.452 RESID 102 (M): CB 32.203 32.203 32.139 0.064 RESID 102 (M): H 8.043 8.043 8.169 -0.126 RESID 103 (T): N 117.934 117.934 116.416 1.518 RESID 103 (T): HA 3.851 3.851 4.223 -0.372 RESID 103 (T): CA 66.460 66.460 67.115 -0.655 RESID 103 (T): CB 68.233 68.233 68.941 -0.708 RESID 103 (T): H 7.683 7.683 7.217 0.466 RESID 104 (L): N 119.371 119.371 122.593 -3.222 RESID 104 (L): HA 3.872 3.872 4.066 -0.194 RESID 104 (L): CA 58.007 58.007 58.398 -0.391 RESID 104 (L): CB 42.997 42.997 41.933 1.064 RESID 104 (L): H 8.542 8.542 8.036 0.506 RESID 105 (Q): N 118.153 118.153 118.295 -0.142 RESID 105 (Q): HA 3.907 3.907 3.892 0.015 RESID 105 (Q): CA 59.305 59.305 58.852 0.453 RESID 105 (Q): CB 28.375 28.375 27.631 0.744 RESID 105 (Q): H 8.726 8.726 8.808 -0.082 RESID 106 (Q): N 118.162 118.162 118.648 -0.486 RESID 106 (Q): HA 4.052 4.052 4.096 -0.044 RESID 106 (Q): CA 58.747 58.747 58.589 0.158 RESID 106 (Q): CB 28.417 28.417 28.768 -0.351 RESID 106 (Q): H 7.588 7.588 7.675 -0.087 RESID 107 (I): N 120.255 120.255 120.766 -0.511 RESID 107 (I): HA 3.461 3.461 3.335 0.126 RESID 107 (I): CA 65.536 65.536 65.551 -0.015 RESID 107 (I): CB 39.172 39.172 37.856 1.316 RESID 107 (I): H 7.816 7.816 7.352 0.464 RESID 108 (I): N 117.519 117.519 119.053 -1.534 RESID 108 (I): HA 3.789 3.789 3.758 0.031 RESID 108 (I): CA 65.619 65.619 64.968 0.651 RESID 108 (I): CB 38.319 38.319 37.950 0.369 RESID 108 (I): H 8.727 8.727 8.460 0.267 RESID 109 (S): N 114.275 114.275 113.673 0.602 RESID 109 (S): HA 4.204 4.204 4.231 -0.027 RESID 109 (S): CA 61.715 61.715 61.600 0.115 RESID 109 (S): CB 62.696 62.696 63.073 -0.377 RESID 109 (S): H 7.836 7.836 7.586 0.250 RESID 110 (R): N 121.119 121.119 119.861 1.258 RESID 110 (R): HA 4.114 4.114 3.992 0.122 RESID 110 (R): CA 58.274 58.274 58.481 -0.207 RESID 110 (R): CB 29.794 29.794 30.289 -0.495 RESID 110 (R): H 7.552 7.552 7.860 -0.308 RESID 111 (Y): N 117.159 117.159 113.221 3.938 RESID 111 (Y): HA 4.771 4.771 4.672 0.099 RESID 111 (Y): CA 57.679 57.679 56.346 1.333 RESID 111 (Y): CB 37.584 37.584 37.691 -0.107 RESID 111 (Y): H 7.455 7.455 7.210 0.245 RESID 112 (K): N 121.022 121.022 119.026 1.996 RESID 112 (K): HA 4.350 4.350 4.255 0.095 RESID 112 (K): CA 57.422 57.422 58.125 -0.703 RESID 112 (K): CB 32.969 32.969 33.011 -0.042 RESID 112 (K): H 7.767 7.767 7.329 0.438 RESID 113 (D): N 120.691 120.691 116.694 3.997 RESID 113 (D): HA 4.622 4.622 4.667 -0.045 RESID 113 (D): CA 54.316 54.316 54.850 -0.534 RESID 113 (D): CB 41.040 41.040 42.385 -1.345 RESID 113 (D): H 8.284 8.284 7.855 0.429 RESID 114 (A): N 123.637 123.637 122.799 0.838 RESID 114 (A): HA 4.341 4.341 4.153 0.188 RESID 114 (A): CA 52.958 52.958 53.812 -0.854 RESID 114 (A): CB 18.898 18.898 19.330 -0.432 RESID 114 (A): H 8.025 8.025 8.397 -0.372 N HA C CA CB H RESID 4 (S): 1.780 0.028 ----- -0.194 -0.923 0.024 RESID 5 (G): -1.232 ----- ----- 0.141 ----- 0.077 RESID 6 (A): 2.609 0.110 ----- 0.075 -0.487 0.107 RESID 7 (A): -3.733 0.209 ----- 0.582 1.879 -0.586 RESID 8 (I): 2.357 -0.290 ----- 0.191 -0.416 0.973 RESID 9 (F): 1.106 -0.046 ----- 1.433 -0.180 -0.565 RESID 10 (E): 4.741 -0.440 ----- -1.034 -0.967 0.104 RESID 11 (K): -8.368 -0.764 ----- 1.699 -2.912 0.431 RESID 12 (V): 0.985 0.254 ----- -0.763 1.990 0.065 RESID 13 (S): -1.250 -0.378 ----- 1.671 -0.505 0.236 RESID 14 (G): 0.806 ----- ----- 2.468 ----- -1.297 RESID 15 (I): 4.363 0.032 ----- 0.693 2.988 -0.442 RESID 16 (I): 1.072 -0.313 ----- 0.776 -0.147 0.379 RESID 17 (A): -0.715 -0.248 ----- 0.707 0.091 -0.230 RESID 18 (I): -0.809 -0.321 ----- 0.789 -0.586 -0.183 RESID 19 (N): 1.748 0.189 ----- -0.848 0.979 0.246 RESID 20 (E): -0.797 0.582 ----- -2.347 1.188 0.849 RESID 21 (D): 3.405 0.179 ----- -0.502 -0.228 0.546 RESID 22 (V): -5.974 0.063 ----- -1.660 0.693 -0.473 RESID 23 (S): -8.335 0.324 ----- -9.505 2.891 -0.765 RESID 24 (P): ----- 0.655 ----- -0.917 3.301 ----- RESID 25 (A): 3.034 0.266 ----- -0.019 1.811 0.269 RESID 26 (E): -3.317 0.389 ----- -1.342 0.211 -0.213 RESID 27 (L): -3.145 -0.150 ----- 0.118 1.499 0.556 RESID 28 (T): -2.433 0.292 ----- -1.625 1.354 0.064 RESID 29 (W): 0.116 0.120 ----- 0.101 0.274 0.298 RESID 30 (R): -1.578 0.391 ----- -0.735 0.393 -1.390 RESID 31 (S): -0.494 0.060 ----- -0.851 1.023 0.064 RESID 32 (T): 1.033 -0.231 ----- 1.001 -0.443 0.192 RESID 33 (D): -2.119 -0.103 ----- -0.051 0.478 0.137 RESID 34 (G): -2.464 ----- ----- 0.385 ----- 0.180 RESID 35 (D): -2.388 -0.134 ----- 0.306 -1.108 -0.057 RESID 36 (K): -1.510 0.103 ----- -0.185 2.076 -0.226 RESID 37 (V): -2.654 0.410 ----- -0.242 0.869 0.055 RESID 38 (H): -1.428 -0.048 ----- 1.192 0.017 0.567 RESID 39 (T): 4.178 0.067 ----- 0.259 0.556 0.533 RESID 40 (V): 0.193 -0.404 ----- 0.009 -0.893 0.851 RESID 41 (V): 1.374 0.029 ----- 0.102 -0.682 0.487 RESID 42 (L): 1.540 -0.111 ----- 0.889 -0.931 0.337 RESID 43 (S): -4.003 -0.351 ----- -1.807 -1.873 -0.979 RESID 44 (T): -2.199 0.332 ----- -1.566 0.808 0.231 RESID 45 (I): -0.078 0.537 ----- -4.277 -0.767 -0.451 RESID 46 (D): 1.451 -0.112 ----- 0.159 0.414 0.255 RESID 47 (K): -5.119 -0.018 ----- -0.069 0.532 -0.423 RESID 48 (L): 1.292 0.578 ----- -1.145 1.255 0.283 RESID 49 (Q): -1.059 0.254 ----- -1.268 -0.322 0.727 RESID 50 (A): -1.186 1.099 ----- -0.851 1.292 0.635 RESID 51 (T): -0.494 -0.278 ----- -0.224 -0.805 -0.420 RESID 52 (P): ----- 0.108 ----- 0.487 0.180 ----- RESID 53 (A): ----- -0.114 ----- 0.634 -0.656 ----- RESID 54 (S): -6.853 -0.081 ----- -0.749 -0.150 -0.430 RESID 55 (S): 0.376 0.080 ----- -0.924 -0.261 0.157 RESID 56 (E): 3.486 -0.075 ----- -0.159 -0.540 0.141 RESID 57 (K): -1.242 -0.066 ----- 0.039 1.028 0.007 RESID 58 (M): -1.326 -0.195 ----- -0.817 2.064 0.170 RESID 59 (M): 0.300 0.712 ----- -0.433 1.116 -0.710 RESID 60 (L): -1.422 0.835 ----- -1.454 1.026 -0.388 RESID 61 (R): -1.296 0.021 ----- -0.706 0.111 -2.894 RESID 62 (L): 0.837 0.251 ----- 0.514 -2.492 -0.053 RESID 63 (I): 2.136 -0.091 ----- 1.495 0.587 0.966 RESID 64 (G): 0.667 ----- ----- 1.418 ----- 0.379 RESID 65 (K): -0.760 0.089 ----- -0.975 1.100 0.495 RESID 66 (V): 3.829 -0.209 ----- 0.636 -1.669 0.626 RESID 67 (D): -1.425 -0.208 ----- -0.884 -0.972 -0.317 RESID 68 (E): 1.253 -0.531 ----- 1.491 -1.037 -0.044 RESID 69 (S): -3.051 -0.198 ----- 1.417 -0.153 0.043 RESID 70 (K): 0.025 0.056 ----- -1.417 -0.332 -0.328 RESID 71 (K): 1.697 0.385 ----- -0.163 1.557 -0.420 RESID 72 (R): -2.034 0.026 ----- 0.750 -0.521 0.148 RESID 73 (K): 3.379 0.811 ----- -1.330 3.376 -0.168 RESID 74 (D): 0.187 0.031 ----- -1.596 -1.430 0.155 RESID 75 (N): -3.399 0.087 ----- 0.580 0.431 -0.316 RESID 76 (E): 0.778 -0.004 ----- -0.533 -0.319 -0.132 RESID 77 (G): -2.462 ----- ----- 0.544 ----- -0.027 RESID 78 (N): -0.082 0.522 ----- -0.684 0.675 -0.009 RESID 79 (E): 0.704 0.320 ----- -0.218 0.668 0.017 RESID 80 (V): -0.401 -0.048 ----- 0.209 -0.937 0.756 RESID 81 (V): 2.549 -0.228 ----- 0.619 -1.541 0.061 RESID 82 (P): ----- -0.133 ----- 0.314 2.640 ----- RESID 83 (K): -0.289 0.133 ----- -1.029 0.056 0.343 RESID 84 (P): ----- -0.105 ----- -0.101 0.242 ----- RESID 85 (Q): -0.967 -0.229 ----- 1.201 0.899 -0.093 RESID 86 (R): -6.294 -0.031 ----- -0.119 1.825 -0.192 RESID 87 (H): -4.468 -0.326 ----- -0.634 1.533 -0.318 RESID 88 (M): 5.475 -0.013 ----- -0.134 2.409 -0.081 RESID 89 (F): -2.486 -0.106 ----- -0.158 2.423 -0.311 RESID 90 (S): -1.610 0.838 ----- -2.082 0.647 -0.185 RESID 91 (F): 0.890 0.113 ----- -0.686 0.145 0.748 RESID 92 (N): -2.372 0.176 ----- -0.541 0.292 0.316 RESID 93 (N): 0.428 0.091 ----- -0.612 1.650 -0.815 RESID 94 (R): 3.976 -0.165 ----- -0.237 -0.135 0.429 RESID 95 (T): 0.729 -0.171 ----- 0.973 -0.312 -0.211 RESID 96 (V): -0.470 -0.025 ----- -0.549 0.514 -0.132 RESID 97 (M): -1.502 -0.584 ----- 0.928 0.158 -1.256 RESID 98 (D): -0.534 -0.122 ----- 0.483 -0.371 0.986 RESID 99 (N): 1.037 -0.003 ----- 0.255 0.056 0.535 RESID 100 (I): 1.233 -0.187 ----- -0.659 -1.181 0.549 RESID 101 (K): -0.245 -0.302 ----- 0.586 0.368 1.612 RESID 102 (M): 1.949 -0.020 ----- -0.452 0.064 -0.126 RESID 103 (T): 1.518 -0.372 ----- -0.655 -0.708 0.466 RESID 104 (L): -3.222 -0.194 ----- -0.391 1.064 0.506 RESID 105 (Q): -0.142 0.015 ----- 0.453 0.744 -0.082 RESID 106 (Q): -0.486 -0.044 ----- 0.158 -0.351 -0.087 RESID 107 (I): -0.511 0.126 ----- -0.015 1.316 0.464 RESID 108 (I): -1.534 0.031 ----- 0.651 0.369 0.267 RESID 109 (S): 0.602 -0.027 ----- 0.115 -0.377 0.250 RESID 110 (R): 1.258 0.122 ----- -0.207 -0.495 -0.308 RESID 111 (Y): 3.938 0.099 ----- 1.333 -0.107 0.245 RESID 112 (K): 1.996 0.095 ----- -0.703 -0.042 0.438 RESID 113 (D): 3.997 -0.045 ----- -0.534 -1.345 0.429 RESID 114 (A): 0.838 0.188 ----- -0.854 -0.432 -0.372 DATA CS_STAT_INFO N RMS: 2.645 ppm Count: 106 Average Difference: 0.288 +/- 2.642 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 117 Average Difference: -0.022 +/- 0.318 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: 1.331 ppm Count: 112 Average Difference: 0.226 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.242 ppm Count: 107 Average Difference: -0.310 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 106 Average Difference: -0.037 +/- 0.569 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.292 0.379 RESID 3 (H): CA 56.018 56.018 57.355 -1.337 RESID 3 (H): CB 31.012 31.012 28.340 2.672 RESID 4 (S): N 113.582 113.582 110.198 3.384 RESID 4 (S): HA 5.476 5.476 5.391 0.085 RESID 4 (S): CA 56.911 56.911 57.025 -0.114 RESID 4 (S): CB 66.007 66.007 66.833 -0.826 RESID 4 (S): H 7.846 7.846 7.863 -0.017 RESID 5 (G): N 106.287 106.287 105.792 0.495 RESID 5 (G): CA 45.598 45.598 45.348 0.250 RESID 5 (G): H 8.370 8.370 8.522 -0.152 RESID 6 (A): N 125.234 125.234 123.204 2.030 RESID 6 (A): HA 4.944 4.944 4.771 0.173 RESID 6 (A): CA 52.724 52.724 52.822 -0.098 RESID 6 (A): CB 19.191 19.191 19.383 -0.192 RESID 6 (A): H 8.641 8.641 8.558 0.083 RESID 7 (A): N 120.006 120.006 125.765 -5.759 RESID 7 (A): HA 4.646 4.646 4.339 0.307 RESID 7 (A): CA 51.586 51.586 50.869 0.717 RESID 7 (A): CB 23.812 23.812 21.989 1.823 RESID 7 (A): H 8.383 8.383 8.833 -0.450 RESID 8 (I): N 125.510 125.510 122.540 2.970 RESID 8 (I): HA 4.983 4.983 5.155 -0.172 RESID 8 (I): CA 60.045 60.045 59.959 0.086 RESID 8 (I): CB 39.721 39.721 39.139 0.582 RESID 8 (I): H 9.350 9.350 8.760 0.590 RESID 9 (F): N 129.603 129.603 128.823 0.780 RESID 9 (F): HA 4.285 4.285 4.579 -0.294 RESID 9 (F): CA 56.230 56.230 56.372 -0.142 RESID 9 (F): CB 39.649 39.649 39.813 -0.165 RESID 9 (F): H 8.451 8.451 7.970 0.481 RESID 10 (E): N 126.293 126.293 123.884 2.409 RESID 10 (E): HA 3.170 3.170 3.586 -0.416 RESID 10 (E): CA 56.764 56.764 58.713 -1.949 RESID 10 (E): CB 26.641 26.641 28.082 -1.441 RESID 10 (E): H 8.689 8.689 8.768 -0.079 RESID 11 (K): N 104.794 104.794 114.312 -9.518 RESID 11 (K): HA 3.397 3.397 4.331 -0.934 RESID 11 (K): CA 58.589 58.589 56.652 1.937 RESID 11 (K): CB 30.213 30.213 33.876 -3.663 RESID 11 (K): H 7.878 7.878 8.136 -0.258 RESID 12 (V): N 123.788 123.788 124.372 -0.584 RESID 12 (V): HA 4.410 4.410 4.120 0.290 RESID 12 (V): CA 61.803 61.803 62.630 -0.827 RESID 12 (V): CB 34.310 34.310 32.568 1.742 RESID 12 (V): H 7.923 7.923 7.646 0.277 RESID 13 (S): N 121.865 121.865 122.220 -0.355 RESID 13 (S): HA 4.618 4.618 4.709 -0.091 RESID 13 (S): CA 59.724 59.724 58.570 1.154 RESID 13 (S): CB 63.709 63.709 63.495 0.214 RESID 13 (S): H 8.880 8.880 8.536 0.344 RESID 14 (G): N 113.235 113.235 112.657 0.578 RESID 14 (G): CA 46.397 46.397 44.401 1.996 RESID 14 (G): H 8.283 8.283 8.678 -0.395 RESID 15 (I): N 123.254 123.254 119.670 3.584 RESID 15 (I): HA 4.807 4.807 4.554 0.253 RESID 15 (I): CA 59.373 59.373 58.818 0.555 RESID 15 (I): CB 41.731 41.731 38.615 3.116 RESID 15 (I): H 8.305 8.305 8.795 -0.490 RESID 16 (I): N 128.582 128.582 128.707 -0.125 RESID 16 (I): HA 4.966 4.966 4.692 0.274 RESID 16 (I): CA 59.827 59.827 59.945 -0.118 RESID 16 (I): CB 41.896 41.896 40.780 1.116 RESID 16 (I): H 9.425 9.425 9.180 0.245 RESID 17 (A): N 128.450 128.450 130.916 -2.466 RESID 17 (A): HA 5.092 5.092 5.149 -0.057 RESID 17 (A): CA 51.225 51.225 50.377 0.848 RESID 17 (A): CB 22.309 22.309 22.077 0.232 RESID 17 (A): H 8.969 8.969 8.999 -0.030 RESID 18 (I): N 122.347 122.347 123.810 -1.463 RESID 18 (I): HA 4.573 4.573 4.135 0.438 RESID 18 (I): CA 60.692 60.692 61.010 -0.317 RESID 18 (I): CB 39.160 39.160 38.793 0.367 RESID 18 (I): H 8.663 8.663 8.283 0.380 RESID 19 (N): N 128.337 128.337 126.106 2.231 RESID 19 (N): HA 5.065 5.065 5.044 0.021 RESID 19 (N): CA 51.685 51.685 52.717 -1.032 RESID 19 (N): CB 39.666 39.666 40.418 -0.752 RESID 19 (N): H 9.375 9.375 8.585 0.790 RESID 20 (E): N 121.680 121.680 123.926 -2.246 RESID 20 (E): HA 4.692 4.692 4.472 0.220 RESID 20 (E): CA 55.920 55.920 56.449 -0.529 RESID 20 (E): CB 30.883 30.883 29.431 1.452 RESID 20 (E): H 9.037 9.037 8.863 0.174 RESID 21 (D): N 121.002 121.002 118.506 2.496 RESID 21 (D): HA 4.608 4.608 4.524 0.084 RESID 21 (D): CA 55.496 55.496 54.431 1.065 RESID 21 (D): CB 40.690 40.690 40.607 0.083 RESID 21 (D): H 8.715 8.715 8.258 0.457 RESID 22 (V): N 113.093 113.093 120.130 -7.037 RESID 22 (V): HA 4.311 4.311 4.301 0.010 RESID 22 (V): CA 59.108 59.108 61.050 -1.942 RESID 22 (V): CB 34.034 34.034 33.760 0.274 RESID 22 (V): H 6.833 6.833 7.717 -0.884 RESID 23 (S): N 114.961 114.961 122.781 -7.820 RESID 23 (S): HA 4.730 4.730 4.381 0.349 RESID 23 (S): CA 53.648 53.648 62.643 -8.995 RESID 23 (S): CB 64.924 64.924 61.748 3.176 RESID 23 (S): H 8.044 8.044 8.863 -0.819 RESID 24 (P): HA 4.756 4.756 4.114 0.642 RESID 24 (P): CA 62.854 62.854 63.555 -0.701 RESID 24 (P): CB 34.798 34.798 31.732 3.066 RESID 25 (A): N 120.374 120.374 117.997 2.377 RESID 25 (A): HA 4.504 4.504 4.118 0.386 RESID 25 (A): CA 52.535 52.535 52.942 -0.407 RESID 25 (A): CB 20.714 20.714 18.967 1.747 RESID 25 (A): H 7.955 7.955 7.166 0.789 RESID 26 (E): N 115.442 115.442 118.358 -2.916 RESID 26 (E): HA 5.034 5.034 4.794 0.240 RESID 26 (E): CA 54.061 54.061 56.038 -1.977 RESID 26 (E): CB 34.528 34.528 34.819 -0.291 RESID 26 (E): H 7.847 7.847 8.094 -0.247 RESID 27 (L): N 124.501 124.501 126.189 -1.688 RESID 27 (L): HA 5.021 5.021 5.086 -0.065 RESID 27 (L): CA 53.585 53.585 53.447 0.138 RESID 27 (L): CB 45.727 45.727 44.809 0.918 RESID 27 (L): H 8.878 8.878 8.569 0.309 RESID 28 (T): N 121.690 121.690 121.256 0.434 RESID 28 (T): HA 5.200 5.200 4.765 0.435 RESID 28 (T): CA 61.259 61.259 60.661 0.598 RESID 28 (T): CB 71.693 71.693 69.190 2.503 RESID 28 (T): H 9.264 9.264 8.794 0.470 RESID 29 (W): N 129.692 129.692 130.734 -1.042 RESID 29 (W): HA 5.417 5.417 5.418 -0.001 RESID 29 (W): CA 55.805 55.805 55.349 0.456 RESID 29 (W): CB 32.181 32.181 31.531 0.650 RESID 29 (W): H 9.429 9.429 8.297 1.132 RESID 30 (R): N 126.426 126.426 128.554 -2.128 RESID 30 (R): HA 4.813 4.813 4.615 0.198 RESID 30 (R): CA 53.349 53.349 54.005 -0.656 RESID 30 (R): CB 33.832 33.832 32.938 0.894 RESID 30 (R): H 7.602 7.602 8.871 -1.269 RESID 31 (S): N 118.496 118.496 117.068 1.428 RESID 31 (S): HA 4.108 4.108 4.086 0.022 RESID 31 (S): CA 57.777 57.777 58.402 -0.625 RESID 31 (S): CB 64.221 64.221 64.017 0.204 RESID 31 (S): H 8.089 8.089 8.018 0.071 RESID 32 (T): N 119.210 119.210 122.224 -3.014 RESID 32 (T): HA 3.855 3.855 4.097 -0.242 RESID 32 (T): CA 66.281 66.281 65.047 1.234 RESID 32 (T): CB 68.554 68.554 69.176 -0.622 RESID 32 (T): H 8.542 8.542 8.672 -0.130 RESID 33 (D): N 117.365 117.365 120.499 -3.134 RESID 33 (D): HA 4.614 4.614 4.722 -0.108 RESID 33 (D): CA 54.460 54.460 54.709 -0.249 RESID 33 (D): CB 41.103 41.103 41.403 -0.300 RESID 33 (D): H 8.220 8.220 7.889 0.331 RESID 34 (G): N 107.685 107.685 108.332 -0.647 RESID 34 (G): CA 45.622 45.622 44.937 0.685 RESID 34 (G): H 8.254 8.254 8.051 0.203 RESID 35 (D): N 118.050 118.050 119.550 -1.500 RESID 35 (D): HA 4.509 4.509 4.697 -0.188 RESID 35 (D): CA 54.826 54.826 53.499 1.327 RESID 35 (D): CB 41.168 41.168 40.403 0.765 RESID 35 (D): H 8.257 8.257 8.318 -0.061 RESID 36 (K): N 120.447 120.447 123.468 -3.021 RESID 36 (K): HA 4.813 4.813 4.515 0.298 RESID 36 (K): CA 55.533 55.533 55.263 0.270 RESID 36 (K): CB 35.789 35.789 34.403 1.386 RESID 36 (K): H 7.757 7.757 7.929 -0.172 RESID 37 (V): N 121.785 121.785 122.349 -0.564 RESID 37 (V): HA 5.272 5.272 5.107 0.165 RESID 37 (V): CA 60.276 60.276 59.245 1.031 RESID 37 (V): CB 35.955 35.955 33.451 2.504 RESID 37 (V): H 8.535 8.535 8.290 0.245 RESID 38 (H): N 126.415 126.415 124.780 1.635 RESID 38 (H): HA 5.047 5.047 4.955 0.092 RESID 38 (H): CA 56.077 56.077 55.167 0.910 RESID 38 (H): CB 34.269 34.269 31.999 2.270 RESID 38 (H): H 9.656 9.656 8.520 1.136 RESID 39 (T): N 124.285 124.285 123.406 0.879 RESID 39 (T): HA 5.138 5.138 4.749 0.389 RESID 39 (T): CA 61.509 61.509 62.072 -0.563 RESID 39 (T): CB 71.004 71.004 68.893 2.111 RESID 39 (T): H 8.349 8.349 8.490 -0.141 RESID 40 (V): N 126.093 126.093 128.259 -2.166 RESID 40 (V): HA 3.906 3.906 4.513 -0.607 RESID 40 (V): CA 60.445 60.445 60.329 0.116 RESID 40 (V): CB 34.403 34.403 34.142 0.261 RESID 40 (V): H 9.368 9.368 8.404 0.964 RESID 41 (V): N 130.582 130.582 129.658 0.924 RESID 41 (V): HA 3.973 3.973 4.097 -0.124 RESID 41 (V): CA 63.777 63.777 63.600 0.177 RESID 41 (V): CB 30.955 30.955 31.552 -0.597 RESID 41 (V): H 9.031 9.031 8.806 0.225 RESID 42 (L): N 130.805 130.805 128.169 2.636 RESID 42 (L): HA 3.933 3.933 4.260 -0.327 RESID 42 (L): CA 58.672 58.672 56.837 1.835 RESID 42 (L): CB 40.971 40.971 42.034 -1.063 RESID 42 (L): H 9.178 9.178 8.361 0.817 RESID 43 (S): N 109.190 109.190 115.393 -6.203 RESID 43 (S): HA 3.913 3.913 4.192 -0.279 RESID 43 (S): CA 59.401 59.401 62.406 -3.005 RESID 43 (S): CB 61.407 61.407 63.177 -1.770 RESID 43 (S): H 6.954 6.954 7.913 -0.959 RESID 44 (T): N 110.305 110.305 112.997 -2.692 RESID 44 (T): HA 4.508 4.508 4.118 0.390 RESID 44 (T): CA 62.173 62.173 63.974 -1.800 RESID 44 (T): CB 69.990 69.990 68.964 1.026 RESID 44 (T): H 7.640 7.640 7.499 0.141 RESID 45 (I): N 120.886 120.886 121.573 -0.687 RESID 45 (I): HA 4.307 4.307 3.944 0.363 RESID 45 (I): CA 57.892 57.892 61.706 -3.814 RESID 45 (I): CB 36.526 36.526 37.142 -0.616 RESID 45 (I): H 7.100 7.100 7.650 -0.550 RESID 46 (D): N 126.383 126.383 124.356 2.027 RESID 46 (D): HA 4.690 4.690 4.847 -0.157 RESID 46 (D): CA 54.787 54.787 54.887 -0.100 RESID 46 (D): CB 44.737 44.737 44.605 0.132 RESID 46 (D): H 9.315 9.315 9.063 0.252 RESID 47 (K): N 112.478 112.478 118.478 -6.000 RESID 47 (K): HA 4.720 4.720 4.750 -0.030 RESID 47 (K): CA 54.531 54.531 55.177 -0.646 RESID 47 (K): CB 36.758 36.758 35.767 0.991 RESID 47 (K): H 7.534 7.534 7.467 0.067 RESID 48 (L): N 123.049 123.049 122.124 0.925 RESID 48 (L): HA 5.150 5.150 4.536 0.614 RESID 48 (L): CA 53.196 53.196 54.452 -1.256 RESID 48 (L): CB 44.860 44.860 43.435 1.425 RESID 48 (L): H 8.743 8.743 8.396 0.347 RESID 49 (Q): N 123.258 123.258 122.241 1.017 RESID 49 (Q): HA 5.004 5.004 4.675 0.329 RESID 49 (Q): CA 53.594 53.594 54.916 -1.323 RESID 49 (Q): CB 33.068 33.068 33.328 -0.260 RESID 49 (Q): H 9.240 9.240 8.768 0.472 RESID 50 (A): N 123.940 123.940 125.125 -1.185 RESID 50 (A): HA 5.712 5.712 5.128 0.584 RESID 50 (A): CA 50.008 50.008 51.280 -1.272 RESID 50 (A): CB 23.657 23.657 22.111 1.546 RESID 50 (A): H 8.961 8.961 8.487 0.474 RESID 51 (T): N 113.385 113.385 114.010 -0.625 RESID 51 (T): HA 4.400 4.400 4.611 -0.211 RESID 51 (T): CA 59.398 59.398 60.544 -1.146 RESID 51 (T): CB 68.031 68.031 68.852 -0.821 RESID 51 (T): H 8.278 8.278 8.280 -0.002 RESID 52 (P): HA 4.613 4.613 4.500 0.113 RESID 52 (P): CA 62.500 62.500 62.608 -0.107 RESID 52 (P): CB 32.600 32.600 32.318 0.282 RESID 53 (A): HA 4.044 4.044 4.150 -0.106 RESID 53 (A): CA 54.894 54.894 54.011 0.883 RESID 53 (A): CB 18.087 18.087 18.785 -0.698 RESID 54 (S): N 106.351 106.351 112.974 -6.623 RESID 54 (S): HA 4.249 4.249 4.329 -0.080 RESID 54 (S): CA 58.090 58.090 59.388 -1.298 RESID 54 (S): CB 63.085 63.085 63.388 -0.303 RESID 54 (S): H 7.652 7.652 8.194 -0.542 RESID 55 (S): N 116.965 116.965 116.334 0.631 RESID 55 (S): HA 4.481 4.481 4.419 0.062 RESID 55 (S): CA 57.450 57.450 57.940 -0.490 RESID 55 (S): CB 64.152 64.152 64.049 0.103 RESID 55 (S): H 7.621 7.621 7.387 0.234 RESID 56 (E): N 125.504 125.504 126.866 -1.362 RESID 56 (E): HA 4.165 4.165 4.090 0.075 RESID 56 (E): CA 57.790 57.790 58.334 -0.543 RESID 56 (E): CB 29.380 29.380 29.953 -0.573 RESID 56 (E): H 8.900 8.900 8.785 0.115 RESID 57 (K): N 118.852 118.852 119.305 -0.453 RESID 57 (K): HA 4.271 4.271 4.311 -0.040 RESID 57 (K): CA 55.301 55.301 55.402 -0.101 RESID 57 (K): CB 33.406 33.406 32.039 1.367 RESID 57 (K): H 8.046 8.046 7.495 0.551 RESID 58 (M): N 124.569 124.569 125.301 -0.732 RESID 58 (M): HA 4.298 4.298 4.796 -0.498 RESID 58 (M): CA 55.097 55.097 54.875 0.222 RESID 58 (M): CB 34.898 34.898 34.164 0.734 RESID 58 (M): H 8.828 8.828 8.630 0.198 RESID 59 (M): N 120.987 120.987 120.296 0.691 RESID 59 (M): HA 5.770 5.770 5.012 0.758 RESID 59 (M): CA 54.710 54.710 55.163 -0.453 RESID 59 (M): CB 39.417 39.417 38.267 1.150 RESID 59 (M): H 8.373 8.373 8.193 0.180 RESID 60 (L): N 118.365 118.365 122.415 -4.050 RESID 60 (L): HA 5.601 5.601 4.828 0.773 RESID 60 (L): CA 52.986 52.986 54.184 -1.198 RESID 60 (L): CB 47.341 47.341 45.596 1.745 RESID 60 (L): H 9.029 9.029 8.796 0.233 RESID 61 (R): N 121.269 121.269 126.683 -5.414 RESID 61 (R): HA 5.443 5.443 5.203 0.240 RESID 61 (R): CA 54.634 54.634 54.907 -0.273 RESID 61 (R): CB 34.722 34.722 33.976 0.746 RESID 61 (R): H 6.284 6.284 9.369 -3.085 RESID 62 (L): N 126.662 126.662 126.388 0.274 RESID 62 (L): HA 5.045 5.045 4.784 0.261 RESID 62 (L): CA 54.249 54.249 52.831 1.418 RESID 62 (L): CB 43.062 43.062 43.504 -0.442 RESID 62 (L): H 9.255 9.255 8.725 0.530 RESID 63 (I): N 123.421 123.421 121.128 2.293 RESID 63 (I): HA 4.605 4.605 4.586 0.019 RESID 63 (I): CA 59.838 59.838 58.413 1.425 RESID 63 (I): CB 38.721 38.721 38.062 0.659 RESID 63 (I): H 8.938 8.938 8.654 0.284 RESID 64 (G): N 115.528 115.528 113.892 1.636 RESID 64 (G): CA 45.584 45.584 43.954 1.630 RESID 64 (G): H 9.326 9.326 8.852 0.474 RESID 65 (K): N 119.432 119.432 121.121 -1.689 RESID 65 (K): HA 4.289 4.289 4.214 0.075 RESID 65 (K): CA 56.602 56.602 56.309 0.293 RESID 65 (K): CB 34.433 34.433 32.979 1.454 RESID 65 (K): H 8.347 8.347 8.062 0.285 RESID 66 (V): N 122.174 122.174 123.281 -1.107 RESID 66 (V): HA 4.082 4.082 4.097 -0.015 RESID 66 (V): CA 62.229 62.229 62.454 -0.225 RESID 66 (V): CB 33.298 33.298 32.883 0.416 RESID 66 (V): H 8.627 8.627 8.384 0.243 RESID 67 (D): N 125.488 125.488 127.488 -2.000 RESID 67 (D): HA 4.708 4.708 4.847 -0.139 RESID 67 (D): CA 53.107 53.107 53.544 -0.437 RESID 67 (D): CB 40.988 40.988 42.151 -1.163 RESID 67 (D): H 8.450 8.450 8.410 0.040 RESID 68 (E): N 124.482 124.482 122.770 1.712 RESID 68 (E): HA 4.103 4.103 4.169 -0.066 RESID 68 (E): CA 57.718 57.718 58.634 -0.916 RESID 68 (E): CB 29.619 29.619 29.886 -0.267 RESID 68 (E): H 8.748 8.748 8.584 0.164 RESID 69 (S): N 115.608 115.608 114.933 0.675 RESID 69 (S): HA 4.321 4.321 4.370 -0.049 RESID 69 (S): CA 60.088 60.088 58.770 1.318 RESID 69 (S): CB 63.235 63.235 61.905 1.330 RESID 69 (S): H 8.488 8.488 8.380 0.108 RESID 70 (K): N 121.729 121.729 121.977 -0.248 RESID 70 (K): HA 4.400 4.400 4.509 -0.109 RESID 70 (K): CA 55.358 55.358 55.932 -0.574 RESID 70 (K): CB 32.498 32.498 34.166 -1.668 RESID 70 (K): H 7.698 7.698 8.258 -0.560 RESID 71 (K): N 121.014 121.014 119.014 2.000 RESID 71 (K): HA 4.389 4.389 4.093 0.296 RESID 71 (K): CA 56.609 56.609 56.729 -0.120 RESID 71 (K): CB 33.261 33.261 30.779 2.482 RESID 71 (K): H 7.754 7.754 8.219 -0.465 RESID 72 (R): N 122.136 122.136 122.658 -0.522 RESID 72 (R): HA 4.576 4.576 4.341 0.235 RESID 72 (R): CA 55.033 55.033 55.969 -0.937 RESID 72 (R): CB 32.195 32.195 32.212 -0.017 RESID 72 (R): H 8.400 8.400 8.454 -0.054 RESID 73 (K): N 121.365 121.365 122.601 -1.236 RESID 73 (K): HA 4.881 4.881 4.569 0.312 RESID 73 (K): CA 55.369 55.369 55.598 -0.229 RESID 73 (K): CB 34.567 34.567 33.805 0.762 RESID 73 (K): H 8.399 8.399 8.487 -0.088 RESID 74 (D): N 122.006 122.006 125.071 -3.065 RESID 74 (D): HA 4.640 4.640 4.406 0.234 RESID 74 (D): CA 52.882 52.882 56.311 -3.429 RESID 74 (D): CB 40.407 40.407 41.383 -0.976 RESID 74 (D): H 8.570 8.570 8.956 -0.386 RESID 75 (N): N 116.314 116.314 113.508 2.806 RESID 75 (N): HA 4.541 4.541 4.655 -0.114 RESID 75 (N): CA 54.798 54.798 52.966 1.832 RESID 75 (N): CB 38.242 38.242 38.725 -0.483 RESID 75 (N): H 8.417 8.417 8.304 0.113 RESID 76 (E): N 119.074 119.074 119.196 -0.122 RESID 76 (E): HA 4.372 4.372 4.067 0.305 RESID 76 (E): CA 56.163 56.163 57.529 -1.366 RESID 76 (E): CB 30.203 30.203 29.630 0.573 RESID 76 (E): H 8.166 8.166 8.151 0.015 RESID 77 (G): N 107.105 107.105 107.556 -0.451 RESID 77 (G): CA 45.278 45.278 45.288 -0.010 RESID 77 (G): H 8.115 8.115 8.677 -0.562 RESID 78 (N): N 119.847 119.847 118.059 1.788 RESID 78 (N): HA 4.741 4.741 4.696 0.045 RESID 78 (N): CA 52.832 52.832 52.532 0.300 RESID 78 (N): CB 39.118 39.118 39.333 -0.214 RESID 78 (N): H 8.545 8.545 7.992 0.553 RESID 79 (E): N 121.696 121.696 121.365 0.331 RESID 79 (E): HA 4.459 4.459 4.355 0.104 RESID 79 (E): CA 56.747 56.747 56.739 0.008 RESID 79 (E): CB 30.605 30.605 30.486 0.119 RESID 79 (E): H 8.681 8.681 8.358 0.323 RESID 80 (V): N 123.885 123.885 118.892 4.993 RESID 80 (V): HA 4.238 4.238 4.452 -0.214 RESID 80 (V): CA 61.531 61.531 61.136 0.395 RESID 80 (V): CB 33.500 33.500 32.859 0.641 RESID 80 (V): H 8.551 8.551 8.495 0.056 RESID 81 (V): N 126.595 126.595 125.027 1.568 RESID 81 (V): HA 4.419 4.419 4.307 0.112 RESID 81 (V): CA 59.529 59.529 59.353 0.176 RESID 81 (V): CB 32.822 32.822 33.113 -0.291 RESID 81 (V): H 8.397 8.397 8.431 -0.034 RESID 82 (P): HA 4.421 4.421 4.273 0.148 RESID 82 (P): CA 62.661 62.661 63.800 -1.139 RESID 82 (P): CB 32.336 32.336 31.162 1.174 RESID 83 (K): N 121.854 121.854 125.031 -3.177 RESID 83 (K): HA 4.562 4.562 4.633 -0.071 RESID 83 (K): CA 53.596 53.596 53.153 0.443 RESID 83 (K): CB 32.408 32.408 33.174 -0.766 RESID 83 (K): H 8.309 8.309 7.800 0.509 RESID 84 (P): HA 4.303 4.303 4.268 0.035 RESID 84 (P): CA 62.543 62.543 63.176 -0.633 RESID 84 (P): CB 32.729 32.729 31.933 0.796 RESID 85 (Q): N 121.286 121.286 123.061 -1.775 RESID 85 (Q): HA 4.143 4.143 4.116 0.027 RESID 85 (Q): CA 56.055 56.055 57.191 -1.136 RESID 85 (Q): CB 29.738 29.738 29.699 0.039 RESID 85 (Q): H 8.461 8.461 8.509 -0.048 RESID 86 (R): N 120.981 120.981 122.218 -1.237 RESID 86 (R): HA 5.167 5.167 4.709 0.458 RESID 86 (R): CA 54.514 54.514 55.427 -0.913 RESID 86 (R): CB 33.327 33.327 31.651 1.676 RESID 86 (R): H 8.247 8.247 8.531 -0.284 RESID 87 (H): N 120.562 120.562 124.434 -3.872 RESID 87 (H): HA 4.724 4.724 4.940 -0.216 RESID 87 (H): CA 54.106 54.106 54.542 -0.437 RESID 87 (H): CB 33.449 33.449 31.427 2.022 RESID 87 (H): H 8.613 8.613 7.858 0.755 RESID 88 (M): N 126.389 126.389 119.225 7.164 RESID 88 (M): HA 5.284 5.284 4.968 0.316 RESID 88 (M): CA 54.720 54.720 54.339 0.381 RESID 88 (M): CB 36.014 36.014 35.251 0.763 RESID 88 (M): H 8.732 8.732 8.435 0.297 RESID 89 (F): N 122.260 122.260 119.383 2.877 RESID 89 (F): HA 5.192 5.192 4.960 0.232 RESID 89 (F): CA 56.246 56.246 56.865 -0.619 RESID 89 (F): CB 44.171 44.171 43.085 1.086 RESID 89 (F): H 9.005 9.005 9.131 -0.126 RESID 90 (S): N 115.889 115.889 116.115 -0.226 RESID 90 (S): HA 5.637 5.637 4.778 0.859 RESID 90 (S): CA 56.750 56.750 58.425 -1.675 RESID 90 (S): CB 64.977 64.977 64.544 0.433 RESID 90 (S): H 8.652 8.652 9.155 -0.503 RESID 91 (F): N 120.746 120.746 122.403 -1.657 RESID 91 (F): HA 4.879 4.879 4.776 0.103 RESID 91 (F): CA 57.418 57.418 57.981 -0.563 RESID 91 (F): CB 43.524 43.524 43.574 -0.050 RESID 91 (F): H 8.970 8.970 8.063 0.907 RESID 92 (N): N 115.909 115.909 118.170 -2.261 RESID 92 (N): HA 5.091 5.091 4.973 0.118 RESID 92 (N): CA 52.517 52.517 53.140 -0.623 RESID 92 (N): CB 39.934 39.934 39.807 0.127 RESID 92 (N): H 9.113 9.113 9.158 -0.045 RESID 93 (N): N 118.503 118.503 118.022 0.481 RESID 93 (N): HA 4.900 4.900 4.835 0.065 RESID 93 (N): CA 53.078 53.078 53.755 -0.677 RESID 93 (N): CB 41.874 41.874 41.240 0.634 RESID 93 (N): H 7.266 7.266 7.880 -0.614 RESID 94 (R): N 130.177 130.177 125.191 4.986 RESID 94 (R): HA 3.857 3.857 3.945 -0.088 RESID 94 (R): CA 59.154 59.154 59.831 -0.677 RESID 94 (R): CB 30.101 30.101 30.556 -0.455 RESID 94 (R): H 9.309 9.309 8.756 0.553 RESID 95 (T): N 115.564 115.564 113.681 1.883 RESID 95 (T): HA 4.008 4.008 4.102 -0.094 RESID 95 (T): CA 66.418 66.418 66.113 0.305 RESID 95 (T): CB 67.841 67.841 68.001 -0.160 RESID 95 (T): H 7.970 7.970 8.394 -0.424 RESID 96 (V): N 121.776 121.776 120.019 1.757 RESID 96 (V): HA 3.777 3.777 3.717 0.060 RESID 96 (V): CA 66.018 66.018 65.544 0.474 RESID 96 (V): CB 32.273 32.273 31.478 0.795 RESID 96 (V): H 7.585 7.585 7.640 -0.055 RESID 97 (M): N 117.500 117.500 119.121 -1.621 RESID 97 (M): HA 2.353 2.353 3.453 -1.100 RESID 97 (M): CA 59.703 59.703 58.766 0.937 RESID 97 (M): CB 32.302 32.302 31.399 0.903 RESID 97 (M): H 7.324 7.324 8.065 -0.741 RESID 98 (D): N 118.161 118.161 119.767 -1.606 RESID 98 (D): HA 4.281 4.281 4.251 0.030 RESID 98 (D): CA 57.434 57.434 57.433 0.001 RESID 98 (D): CB 39.964 39.964 40.705 -0.741 RESID 98 (D): H 8.705 8.705 7.809 0.896 RESID 99 (N): N 120.218 120.218 118.215 2.003 RESID 99 (N): HA 4.451 4.451 4.430 0.021 RESID 99 (N): CA 55.838 55.838 55.952 -0.114 RESID 99 (N): CB 38.401 38.401 38.261 0.140 RESID 99 (N): H 8.094 8.094 7.343 0.751 RESID 100 (I): N 121.139 121.139 120.185 0.954 RESID 100 (I): HA 3.635 3.635 3.622 0.013 RESID 100 (I): CA 62.888 62.888 63.980 -1.092 RESID 100 (I): CB 35.731 35.731 36.687 -0.956 RESID 100 (I): H 8.035 8.035 7.761 0.274 RESID 101 (K): N 120.778 120.778 120.041 0.737 RESID 101 (K): HA 3.642 3.642 3.932 -0.290 RESID 101 (K): CA 60.381 60.381 59.616 0.765 RESID 101 (K): CB 32.801 32.801 32.317 0.484 RESID 101 (K): H 8.911 8.911 7.927 0.984 RESID 102 (M): N 116.806 116.806 119.433 -2.627 RESID 102 (M): HA 4.183 4.183 4.279 -0.096 RESID 102 (M): CA 58.598 58.598 59.012 -0.414 RESID 102 (M): CB 32.203 32.203 32.715 -0.512 RESID 102 (M): H 8.043 8.043 8.159 -0.116 RESID 103 (T): N 117.934 117.934 117.502 0.432 RESID 103 (T): HA 3.851 3.851 3.798 0.053 RESID 103 (T): CA 66.460 66.460 67.354 -0.894 RESID 103 (T): CB 68.233 68.233 68.624 -0.391 RESID 103 (T): H 7.683 7.683 8.154 -0.471 RESID 104 (L): N 119.371 119.371 121.268 -1.897 RESID 104 (L): HA 3.872 3.872 3.916 -0.044 RESID 104 (L): CA 58.007 58.007 59.053 -1.046 RESID 104 (L): CB 42.997 42.997 41.700 1.297 RESID 104 (L): H 8.542 8.542 8.320 0.222 RESID 105 (Q): N 118.153 118.153 116.900 1.253 RESID 105 (Q): HA 3.907 3.907 3.890 0.017 RESID 105 (Q): CA 59.305 59.305 59.253 0.052 RESID 105 (Q): CB 28.375 28.375 28.360 0.014 RESID 105 (Q): H 8.726 8.726 7.748 0.978 RESID 106 (Q): N 118.162 118.162 118.755 -0.593 RESID 106 (Q): HA 4.052 4.052 4.104 -0.052 RESID 106 (Q): CA 58.747 58.747 58.652 0.095 RESID 106 (Q): CB 28.417 28.417 28.689 -0.272 RESID 106 (Q): H 7.588 7.588 7.421 0.167 RESID 107 (I): N 120.255 120.255 120.857 -0.602 RESID 107 (I): HA 3.461 3.461 3.566 -0.105 RESID 107 (I): CA 65.536 65.536 65.158 0.378 RESID 107 (I): CB 39.172 39.172 38.109 1.063 RESID 107 (I): H 7.816 7.816 7.732 0.084 RESID 108 (I): N 117.519 117.519 118.801 -1.282 RESID 108 (I): HA 3.789 3.789 3.823 -0.034 RESID 108 (I): CA 65.619 65.619 65.096 0.523 RESID 108 (I): CB 38.319 38.319 37.852 0.467 RESID 108 (I): H 8.727 8.727 8.386 0.341 RESID 109 (S): N 114.275 114.275 113.946 0.329 RESID 109 (S): HA 4.204 4.204 4.173 0.031 RESID 109 (S): CA 61.715 61.715 60.970 0.745 RESID 109 (S): CB 62.696 62.696 63.413 -0.717 RESID 109 (S): H 7.836 7.836 7.728 0.108 RESID 110 (R): N 121.119 121.119 121.237 -0.118 RESID 110 (R): HA 4.114 4.114 4.076 0.038 RESID 110 (R): CA 58.274 58.274 58.090 0.184 RESID 110 (R): CB 29.794 29.794 30.067 -0.273 RESID 110 (R): H 7.552 7.552 7.572 -0.020 RESID 111 (Y): N 117.159 117.159 114.246 2.913 RESID 111 (Y): HA 4.771 4.771 4.669 0.102 RESID 111 (Y): CA 57.679 57.679 56.351 1.328 RESID 111 (Y): CB 37.584 37.584 37.253 0.331 RESID 111 (Y): H 7.455 7.455 7.172 0.283 RESID 112 (K): N 121.022 121.022 119.681 1.341 RESID 112 (K): HA 4.350 4.350 4.214 0.136 RESID 112 (K): CA 57.422 57.422 58.679 -1.257 RESID 112 (K): CB 32.969 32.969 32.600 0.369 RESID 112 (K): H 7.767 7.767 7.506 0.261 RESID 113 (D): N 120.691 120.691 119.276 1.415 RESID 113 (D): HA 4.622 4.622 4.619 0.003 RESID 113 (D): CA 54.316 54.316 53.902 0.414 RESID 113 (D): CB 41.040 41.040 40.920 0.120 RESID 113 (D): H 8.284 8.284 8.049 0.235 RESID 114 (A): N 123.637 123.637 120.464 3.173 RESID 114 (A): HA 4.341 4.341 3.930 0.411 RESID 114 (A): CA 52.958 52.958 52.814 0.144 RESID 114 (A): CB 18.898 18.898 17.502 1.396 RESID 114 (A): H 8.025 8.025 8.010 0.015 N HA C CA CB H RESID 4 (S): 3.384 0.085 ----- -0.114 -0.826 -0.017 RESID 5 (G): 0.495 ----- ----- 0.250 ----- -0.152 RESID 6 (A): 2.030 0.173 ----- -0.098 -0.192 0.083 RESID 7 (A): -5.759 0.307 ----- 0.717 1.823 -0.450 RESID 8 (I): 2.970 -0.172 ----- 0.086 0.582 0.590 RESID 9 (F): 0.780 -0.294 ----- -0.142 -0.165 0.481 RESID 10 (E): 2.409 -0.416 ----- -1.949 -1.441 -0.079 RESID 11 (K): -9.518 -0.934 ----- 1.937 -3.663 -0.258 RESID 12 (V): -0.584 0.290 ----- -0.827 1.742 0.277 RESID 13 (S): -0.355 -0.091 ----- 1.154 0.214 0.344 RESID 14 (G): 0.578 ----- ----- 1.996 ----- -0.395 RESID 15 (I): 3.584 0.253 ----- 0.555 3.116 -0.490 RESID 16 (I): -0.125 0.274 ----- -0.118 1.116 0.245 RESID 17 (A): -2.466 -0.057 ----- 0.848 0.232 -0.030 RESID 18 (I): -1.463 0.438 ----- -0.317 0.367 0.380 RESID 19 (N): 2.231 0.021 ----- -1.032 -0.752 0.790 RESID 20 (E): -2.246 0.220 ----- -0.529 1.452 0.174 RESID 21 (D): 2.496 0.084 ----- 1.065 0.083 0.457 RESID 22 (V): -7.037 0.010 ----- -1.942 0.274 -0.884 RESID 23 (S): -7.820 0.349 ----- -8.995 3.176 -0.819 RESID 24 (P): ----- 0.642 ----- -0.701 3.066 ----- RESID 25 (A): 2.377 0.386 ----- -0.407 1.747 0.789 RESID 26 (E): -2.916 0.240 ----- -1.977 -0.291 -0.247 RESID 27 (L): -1.688 -0.065 ----- 0.138 0.918 0.309 RESID 28 (T): 0.434 0.435 ----- 0.598 2.503 0.470 RESID 29 (W): -1.042 -0.001 ----- 0.456 0.650 1.132 RESID 30 (R): -2.128 0.198 ----- -0.656 0.894 -1.269 RESID 31 (S): 1.428 0.022 ----- -0.625 0.204 0.071 RESID 32 (T): -3.014 -0.242 ----- 1.234 -0.622 -0.130 RESID 33 (D): -3.134 -0.108 ----- -0.249 -0.300 0.331 RESID 34 (G): -0.647 ----- ----- 0.685 ----- 0.203 RESID 35 (D): -1.500 -0.188 ----- 1.327 0.765 -0.061 RESID 36 (K): -3.021 0.298 ----- 0.270 1.386 -0.172 RESID 37 (V): -0.564 0.165 ----- 1.031 2.504 0.245 RESID 38 (H): 1.635 0.092 ----- 0.910 2.270 1.136 RESID 39 (T): 0.879 0.389 ----- -0.563 2.111 -0.141 RESID 40 (V): -2.166 -0.607 ----- 0.116 0.261 0.964 RESID 41 (V): 0.924 -0.124 ----- 0.177 -0.597 0.225 RESID 42 (L): 2.636 -0.327 ----- 1.835 -1.063 0.817 RESID 43 (S): -6.203 -0.279 ----- -3.005 -1.770 -0.959 RESID 44 (T): -2.692 0.390 ----- -1.800 1.026 0.141 RESID 45 (I): -0.687 0.363 ----- -3.814 -0.616 -0.550 RESID 46 (D): 2.027 -0.157 ----- -0.100 0.132 0.252 RESID 47 (K): -6.000 -0.030 ----- -0.646 0.991 0.067 RESID 48 (L): 0.925 0.614 ----- -1.256 1.425 0.347 RESID 49 (Q): 1.017 0.329 ----- -1.323 -0.260 0.472 RESID 50 (A): -1.185 0.584 ----- -1.272 1.546 0.474 RESID 51 (T): -0.625 -0.211 ----- -1.146 -0.821 -0.002 RESID 52 (P): ----- 0.113 ----- -0.107 0.282 ----- RESID 53 (A): ----- -0.106 ----- 0.883 -0.698 ----- RESID 54 (S): -6.623 -0.080 ----- -1.298 -0.303 -0.542 RESID 55 (S): 0.631 0.062 ----- -0.490 0.103 0.234 RESID 56 (E): -1.362 0.075 ----- -0.543 -0.573 0.115 RESID 57 (K): -0.453 -0.040 ----- -0.101 1.367 0.551 RESID 58 (M): -0.732 -0.498 ----- 0.222 0.734 0.198 RESID 59 (M): 0.691 0.758 ----- -0.453 1.150 0.180 RESID 60 (L): -4.050 0.773 ----- -1.198 1.745 0.233 RESID 61 (R): -5.414 0.240 ----- -0.273 0.746 -3.085 RESID 62 (L): 0.274 0.261 ----- 1.418 -0.442 0.530 RESID 63 (I): 2.293 0.019 ----- 1.425 0.659 0.284 RESID 64 (G): 1.636 ----- ----- 1.630 ----- 0.474 RESID 65 (K): -1.689 0.075 ----- 0.293 1.454 0.285 RESID 66 (V): -1.107 -0.015 ----- -0.225 0.416 0.243 RESID 67 (D): -2.000 -0.139 ----- -0.437 -1.163 0.040 RESID 68 (E): 1.712 -0.066 ----- -0.916 -0.267 0.164 RESID 69 (S): 0.675 -0.049 ----- 1.318 1.330 0.108 RESID 70 (K): -0.248 -0.109 ----- -0.574 -1.668 -0.560 RESID 71 (K): 2.000 0.296 ----- -0.120 2.482 -0.465 RESID 72 (R): -0.522 0.235 ----- -0.937 -0.017 -0.054 RESID 73 (K): -1.236 0.312 ----- -0.229 0.762 -0.088 RESID 74 (D): -3.065 0.234 ----- -3.429 -0.976 -0.386 RESID 75 (N): 2.806 -0.114 ----- 1.832 -0.483 0.113 RESID 76 (E): -0.122 0.305 ----- -1.366 0.573 0.015 RESID 77 (G): -0.451 ----- ----- -0.010 ----- -0.562 RESID 78 (N): 1.788 0.045 ----- 0.300 -0.214 0.553 RESID 79 (E): 0.331 0.104 ----- 0.008 0.119 0.323 RESID 80 (V): 4.993 -0.214 ----- 0.395 0.641 0.056 RESID 81 (V): 1.568 0.112 ----- 0.176 -0.291 -0.034 RESID 82 (P): ----- 0.148 ----- -1.139 1.174 ----- RESID 83 (K): -3.177 -0.071 ----- 0.443 -0.766 0.509 RESID 84 (P): ----- 0.035 ----- -0.633 0.796 ----- RESID 85 (Q): -1.775 0.027 ----- -1.136 0.039 -0.048 RESID 86 (R): -1.237 0.458 ----- -0.913 1.676 -0.284 RESID 87 (H): -3.872 -0.216 ----- -0.437 2.022 0.755 RESID 88 (M): 7.164 0.316 ----- 0.381 0.763 0.297 RESID 89 (F): 2.877 0.232 ----- -0.619 1.086 -0.126 RESID 90 (S): -0.226 0.859 ----- -1.675 0.433 -0.503 RESID 91 (F): -1.657 0.103 ----- -0.563 -0.050 0.907 RESID 92 (N): -2.261 0.118 ----- -0.623 0.127 -0.045 RESID 93 (N): 0.481 0.065 ----- -0.677 0.634 -0.614 RESID 94 (R): 4.986 -0.088 ----- -0.677 -0.455 0.553 RESID 95 (T): 1.883 -0.094 ----- 0.305 -0.160 -0.424 RESID 96 (V): 1.757 0.060 ----- 0.474 0.795 -0.055 RESID 97 (M): -1.621 -1.100 ----- 0.937 0.903 -0.741 RESID 98 (D): -1.606 0.030 ----- 0.001 -0.741 0.896 RESID 99 (N): 2.003 0.021 ----- -0.114 0.140 0.751 RESID 100 (I): 0.954 0.013 ----- -1.092 -0.956 0.274 RESID 101 (K): 0.737 -0.290 ----- 0.765 0.484 0.984 RESID 102 (M): -2.627 -0.096 ----- -0.414 -0.512 -0.116 RESID 103 (T): 0.432 0.053 ----- -0.894 -0.391 -0.471 RESID 104 (L): -1.897 -0.044 ----- -1.046 1.297 0.222 RESID 105 (Q): 1.253 0.017 ----- 0.052 0.014 0.978 RESID 106 (Q): -0.593 -0.052 ----- 0.095 -0.272 0.167 RESID 107 (I): -0.602 -0.105 ----- 0.378 1.063 0.084 RESID 108 (I): -1.282 -0.034 ----- 0.523 0.467 0.341 RESID 109 (S): 0.329 0.031 ----- 0.745 -0.717 0.108 RESID 110 (R): -0.118 0.038 ----- 0.184 -0.273 -0.020 RESID 111 (Y): 2.913 0.102 ----- 1.328 0.331 0.283 RESID 112 (K): 1.341 0.136 ----- -1.257 0.369 0.261 RESID 113 (D): 1.415 0.003 ----- 0.414 0.120 0.235 RESID 114 (A): 3.173 0.411 ----- 0.144 1.396 0.015 DATA CS_STAT_INFO N RMS: 2.762 ppm Count: 106 Average Difference: 0.376 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 117 Average Difference: -0.066 +/- 0.307 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: 1.353 ppm Count: 112 Average Difference: 0.260 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.199 ppm Count: 107 Average Difference: -0.432 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.558 ppm Count: 106 Average Difference: -0.087 +/- 0.554 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.185 0.486 RESID 3 (H): CA 56.018 56.018 56.694 -0.676 RESID 3 (H): CB 31.012 31.012 28.349 2.663 RESID 4 (S): N 113.582 113.582 111.187 2.395 RESID 4 (S): HA 5.476 5.476 5.217 0.259 RESID 4 (S): CA 56.911 56.911 57.853 -0.943 RESID 4 (S): CB 66.007 66.007 67.810 -1.803 RESID 4 (S): H 7.846 7.846 7.914 -0.068 RESID 5 (G): N 106.287 106.287 106.738 -0.451 RESID 5 (G): CA 45.598 45.598 45.454 0.144 RESID 5 (G): H 8.370 8.370 8.500 -0.130 RESID 6 (A): N 125.234 125.234 123.198 2.036 RESID 6 (A): HA 4.944 4.944 4.376 0.568 RESID 6 (A): CA 52.724 52.724 52.448 0.276 RESID 6 (A): CB 19.191 19.191 19.359 -0.168 RESID 6 (A): H 8.641 8.641 8.635 0.006 RESID 7 (A): N 120.006 120.006 124.345 -4.339 RESID 7 (A): HA 4.646 4.646 4.286 0.360 RESID 7 (A): CA 51.586 51.586 50.776 0.810 RESID 7 (A): CB 23.812 23.812 21.702 2.110 RESID 7 (A): H 8.383 8.383 8.547 -0.164 RESID 8 (I): N 125.510 125.510 123.309 2.201 RESID 8 (I): HA 4.983 4.983 5.296 -0.313 RESID 8 (I): CA 60.045 60.045 60.307 -0.262 RESID 8 (I): CB 39.721 39.721 39.246 0.475 RESID 8 (I): H 9.350 9.350 8.856 0.494 RESID 9 (F): N 129.603 129.603 127.448 2.155 RESID 9 (F): HA 4.285 4.285 4.606 -0.321 RESID 9 (F): CA 56.230 56.230 56.235 -0.005 RESID 9 (F): CB 39.649 39.649 41.549 -1.900 RESID 9 (F): H 8.451 8.451 8.127 0.324 RESID 10 (E): N 126.293 126.293 125.008 1.285 RESID 10 (E): HA 3.170 3.170 3.713 -0.543 RESID 10 (E): CA 56.764 56.764 57.133 -0.368 RESID 10 (E): CB 26.641 26.641 27.900 -1.259 RESID 10 (E): H 8.689 8.689 8.363 0.326 RESID 11 (K): N 104.794 104.794 114.549 -9.755 RESID 11 (K): HA 3.397 3.397 3.981 -0.584 RESID 11 (K): CA 58.589 58.589 57.048 1.541 RESID 11 (K): CB 30.213 30.213 31.750 -1.537 RESID 11 (K): H 7.878 7.878 8.381 -0.503 RESID 12 (V): N 123.788 123.788 119.415 4.373 RESID 12 (V): HA 4.410 4.410 4.313 0.097 RESID 12 (V): CA 61.803 61.803 61.010 0.793 RESID 12 (V): CB 34.310 34.310 35.340 -1.030 RESID 12 (V): H 7.923 7.923 7.232 0.691 RESID 13 (S): N 121.865 121.865 121.921 -0.056 RESID 13 (S): HA 4.618 4.618 4.874 -0.256 RESID 13 (S): CA 59.724 59.724 58.398 1.327 RESID 13 (S): CB 63.709 63.709 63.505 0.204 RESID 13 (S): H 8.880 8.880 8.902 -0.022 RESID 14 (G): N 113.235 113.235 111.148 2.087 RESID 14 (G): CA 46.397 46.397 45.312 1.085 RESID 14 (G): H 8.283 8.283 8.185 0.098 RESID 15 (I): N 123.254 123.254 119.462 3.792 RESID 15 (I): HA 4.807 4.807 4.565 0.242 RESID 15 (I): CA 59.373 59.373 58.472 0.901 RESID 15 (I): CB 41.731 41.731 39.256 2.475 RESID 15 (I): H 8.305 8.305 8.525 -0.220 RESID 16 (I): N 128.582 128.582 127.114 1.468 RESID 16 (I): HA 4.966 4.966 4.963 0.003 RESID 16 (I): CA 59.827 59.827 59.460 0.367 RESID 16 (I): CB 41.896 41.896 41.499 0.397 RESID 16 (I): H 9.425 9.425 8.791 0.634 RESID 17 (A): N 128.450 128.450 130.453 -2.003 RESID 17 (A): HA 5.092 5.092 5.220 -0.128 RESID 17 (A): CA 51.225 51.225 50.329 0.896 RESID 17 (A): CB 22.309 22.309 22.081 0.228 RESID 17 (A): H 8.969 8.969 9.263 -0.294 RESID 18 (I): N 122.347 122.347 124.065 -1.718 RESID 18 (I): HA 4.573 4.573 4.424 0.149 RESID 18 (I): CA 60.692 60.692 60.795 -0.103 RESID 18 (I): CB 39.160 39.160 38.881 0.279 RESID 18 (I): H 8.663 8.663 8.494 0.169 RESID 19 (N): N 128.337 128.337 126.940 1.397 RESID 19 (N): HA 5.065 5.065 4.885 0.180 RESID 19 (N): CA 51.685 51.685 53.108 -1.423 RESID 19 (N): CB 39.666 39.666 39.909 -0.243 RESID 19 (N): H 9.375 9.375 9.068 0.307 RESID 20 (E): N 121.680 121.680 123.099 -1.419 RESID 20 (E): HA 4.692 4.692 4.489 0.203 RESID 20 (E): CA 55.920 55.920 56.539 -0.619 RESID 20 (E): CB 30.883 30.883 29.913 0.970 RESID 20 (E): H 9.037 9.037 8.719 0.318 RESID 21 (D): N 121.002 121.002 118.505 2.497 RESID 21 (D): HA 4.608 4.608 4.724 -0.116 RESID 21 (D): CA 55.496 55.496 55.432 0.064 RESID 21 (D): CB 40.690 40.690 41.340 -0.650 RESID 21 (D): H 8.715 8.715 8.383 0.332 RESID 22 (V): N 113.093 113.093 120.225 -7.132 RESID 22 (V): HA 4.311 4.311 4.178 0.133 RESID 22 (V): CA 59.108 59.108 61.438 -2.330 RESID 22 (V): CB 34.034 34.034 33.529 0.505 RESID 22 (V): H 6.833 6.833 7.657 -0.824 RESID 23 (S): N 114.961 114.961 122.679 -7.718 RESID 23 (S): HA 4.730 4.730 4.246 0.484 RESID 23 (S): CA 53.648 53.648 63.232 -9.584 RESID 23 (S): CB 64.924 64.924 61.084 3.840 RESID 23 (S): H 8.044 8.044 8.814 -0.770 RESID 24 (P): HA 4.756 4.756 3.969 0.787 RESID 24 (P): CA 62.854 62.854 63.370 -0.516 RESID 24 (P): CB 34.798 34.798 31.666 3.132 RESID 25 (A): N 120.374 120.374 119.357 1.017 RESID 25 (A): HA 4.504 4.504 4.160 0.344 RESID 25 (A): CA 52.535 52.535 53.121 -0.586 RESID 25 (A): CB 20.714 20.714 18.855 1.859 RESID 25 (A): H 7.955 7.955 7.178 0.777 RESID 26 (E): N 115.442 115.442 116.255 -0.813 RESID 26 (E): HA 5.034 5.034 4.960 0.074 RESID 26 (E): CA 54.061 54.061 54.665 -0.604 RESID 26 (E): CB 34.528 34.528 33.475 1.053 RESID 26 (E): H 7.847 7.847 8.102 -0.255 RESID 27 (L): N 124.501 124.501 122.885 1.616 RESID 27 (L): HA 5.021 5.021 4.787 0.234 RESID 27 (L): CA 53.585 53.585 53.882 -0.297 RESID 27 (L): CB 45.727 45.727 44.563 1.164 RESID 27 (L): H 8.878 8.878 8.795 0.083 RESID 28 (T): N 121.690 121.690 123.671 -1.981 RESID 28 (T): HA 5.200 5.200 4.736 0.464 RESID 28 (T): CA 61.259 61.259 62.305 -1.046 RESID 28 (T): CB 71.693 71.693 70.275 1.418 RESID 28 (T): H 9.264 9.264 9.090 0.174 RESID 29 (W): N 129.692 129.692 128.052 1.640 RESID 29 (W): HA 5.417 5.417 5.203 0.214 RESID 29 (W): CA 55.805 55.805 56.011 -0.206 RESID 29 (W): CB 32.181 32.181 31.940 0.241 RESID 29 (W): H 9.429 9.429 8.866 0.563 RESID 30 (R): N 126.426 126.426 128.116 -1.690 RESID 30 (R): HA 4.813 4.813 4.434 0.379 RESID 30 (R): CA 53.349 53.349 53.862 -0.513 RESID 30 (R): CB 33.832 33.832 33.883 -0.051 RESID 30 (R): H 7.602 7.602 8.696 -1.094 RESID 31 (S): N 118.496 118.496 118.732 -0.236 RESID 31 (S): HA 4.108 4.108 4.011 0.097 RESID 31 (S): CA 57.777 57.777 58.955 -1.178 RESID 31 (S): CB 64.221 64.221 63.477 0.744 RESID 31 (S): H 8.089 8.089 7.987 0.102 RESID 32 (T): N 119.210 119.210 117.306 1.904 RESID 32 (T): HA 3.855 3.855 4.059 -0.204 RESID 32 (T): CA 66.281 66.281 65.282 0.999 RESID 32 (T): CB 68.554 68.554 69.364 -0.810 RESID 32 (T): H 8.542 8.542 8.804 -0.262 RESID 33 (D): N 117.365 117.365 118.935 -1.570 RESID 33 (D): HA 4.614 4.614 4.662 -0.048 RESID 33 (D): CA 54.460 54.460 54.451 0.009 RESID 33 (D): CB 41.103 41.103 41.210 -0.107 RESID 33 (D): H 8.220 8.220 8.277 -0.057 RESID 34 (G): N 107.685 107.685 109.471 -1.786 RESID 34 (G): CA 45.622 45.622 45.124 0.498 RESID 34 (G): H 8.254 8.254 8.209 0.045 RESID 35 (D): N 118.050 118.050 115.214 2.836 RESID 35 (D): HA 4.509 4.509 4.588 -0.079 RESID 35 (D): CA 54.826 54.826 53.225 1.601 RESID 35 (D): CB 41.168 41.168 41.006 0.162 RESID 35 (D): H 8.257 8.257 8.263 -0.006 RESID 36 (K): N 120.447 120.447 121.347 -0.900 RESID 36 (K): HA 4.813 4.813 4.601 0.212 RESID 36 (K): CA 55.533 55.533 55.756 -0.223 RESID 36 (K): CB 35.789 35.789 33.638 2.151 RESID 36 (K): H 7.757 7.757 7.629 0.128 RESID 37 (V): N 121.785 121.785 125.030 -3.245 RESID 37 (V): HA 5.272 5.272 4.890 0.382 RESID 37 (V): CA 60.276 60.276 59.645 0.631 RESID 37 (V): CB 35.955 35.955 34.844 1.111 RESID 37 (V): H 8.535 8.535 8.467 0.068 RESID 38 (H): N 126.415 126.415 127.569 -1.154 RESID 38 (H): HA 5.047 5.047 5.098 -0.051 RESID 38 (H): CA 56.077 56.077 55.253 0.824 RESID 38 (H): CB 34.269 34.269 34.329 -0.060 RESID 38 (H): H 9.656 9.656 9.213 0.443 RESID 39 (T): N 124.285 124.285 118.307 5.978 RESID 39 (T): HA 5.138 5.138 5.011 0.127 RESID 39 (T): CA 61.509 61.509 60.725 0.784 RESID 39 (T): CB 71.004 71.004 70.908 0.096 RESID 39 (T): H 8.349 8.349 7.737 0.612 RESID 40 (V): N 126.093 126.093 124.113 1.980 RESID 40 (V): HA 3.906 3.906 4.335 -0.429 RESID 40 (V): CA 60.445 60.445 60.472 -0.027 RESID 40 (V): CB 34.403 34.403 34.773 -0.370 RESID 40 (V): H 9.368 9.368 8.658 0.710 RESID 41 (V): N 130.582 130.582 129.130 1.452 RESID 41 (V): HA 3.973 3.973 4.069 -0.096 RESID 41 (V): CA 63.777 63.777 63.242 0.535 RESID 41 (V): CB 30.955 30.955 30.690 0.265 RESID 41 (V): H 9.031 9.031 8.685 0.346 RESID 42 (L): N 130.805 130.805 129.736 1.069 RESID 42 (L): HA 3.933 3.933 4.038 -0.105 RESID 42 (L): CA 58.672 58.672 57.307 1.365 RESID 42 (L): CB 40.971 40.971 41.527 -0.556 RESID 42 (L): H 9.178 9.178 8.884 0.294 RESID 43 (S): N 109.190 109.190 114.414 -5.224 RESID 43 (S): HA 3.913 3.913 4.265 -0.352 RESID 43 (S): CA 59.401 59.401 61.822 -2.421 RESID 43 (S): CB 61.407 61.407 62.934 -1.527 RESID 43 (S): H 6.954 6.954 8.045 -1.091 RESID 44 (T): N 110.305 110.305 115.343 -5.038 RESID 44 (T): HA 4.508 4.508 4.150 0.358 RESID 44 (T): CA 62.173 62.173 63.580 -1.407 RESID 44 (T): CB 69.990 69.990 68.654 1.336 RESID 44 (T): H 7.640 7.640 7.480 0.160 RESID 45 (I): N 120.886 120.886 119.470 1.416 RESID 45 (I): HA 4.307 4.307 3.956 0.351 RESID 45 (I): CA 57.892 57.892 61.837 -3.946 RESID 45 (I): CB 36.526 36.526 37.670 -1.144 RESID 45 (I): H 7.100 7.100 7.507 -0.407 RESID 46 (D): N 126.383 126.383 123.703 2.680 RESID 46 (D): HA 4.690 4.690 4.789 -0.099 RESID 46 (D): CA 54.787 54.787 54.784 0.003 RESID 46 (D): CB 44.737 44.737 44.548 0.189 RESID 46 (D): H 9.315 9.315 9.042 0.273 RESID 47 (K): N 112.478 112.478 117.690 -5.212 RESID 47 (K): HA 4.720 4.720 4.625 0.094 RESID 47 (K): CA 54.531 54.531 54.873 -0.342 RESID 47 (K): CB 36.758 36.758 35.904 0.854 RESID 47 (K): H 7.534 7.534 7.827 -0.293 RESID 48 (L): N 123.049 123.049 117.427 5.622 RESID 48 (L): HA 5.150 5.150 5.284 -0.134 RESID 48 (L): CA 53.196 53.196 53.609 -0.413 RESID 48 (L): CB 44.860 44.860 45.167 -0.307 RESID 48 (L): H 8.743 8.743 8.248 0.495 RESID 49 (Q): N 123.258 123.258 119.926 3.332 RESID 49 (Q): HA 5.004 5.004 4.633 0.371 RESID 49 (Q): CA 53.594 53.594 54.861 -1.267 RESID 49 (Q): CB 33.068 33.068 33.662 -0.594 RESID 49 (Q): H 9.240 9.240 9.256 -0.016 RESID 50 (A): N 123.940 123.940 125.862 -1.922 RESID 50 (A): HA 5.712 5.712 4.866 0.846 RESID 50 (A): CA 50.008 50.008 50.410 -0.402 RESID 50 (A): CB 23.657 23.657 21.764 1.893 RESID 50 (A): H 8.961 8.961 8.314 0.647 RESID 51 (T): N 113.385 113.385 115.001 -1.616 RESID 51 (T): HA 4.400 4.400 4.535 -0.135 RESID 51 (T): CA 59.398 59.398 60.491 -1.093 RESID 51 (T): CB 68.031 68.031 68.747 -0.716 RESID 51 (T): H 8.278 8.278 8.102 0.176 RESID 52 (P): HA 4.613 4.613 4.447 0.166 RESID 52 (P): CA 62.500 62.500 62.497 0.003 RESID 52 (P): CB 32.600 32.600 32.483 0.117 RESID 53 (A): HA 4.044 4.044 4.053 -0.009 RESID 53 (A): CA 54.894 54.894 54.295 0.599 RESID 53 (A): CB 18.087 18.087 18.344 -0.257 RESID 54 (S): N 106.351 106.351 112.401 -6.050 RESID 54 (S): HA 4.249 4.249 4.382 -0.133 RESID 54 (S): CA 58.090 58.090 59.537 -1.447 RESID 54 (S): CB 63.085 63.085 63.021 0.064 RESID 54 (S): H 7.652 7.652 8.143 -0.491 RESID 55 (S): N 116.965 116.965 117.417 -0.452 RESID 55 (S): HA 4.481 4.481 4.507 -0.026 RESID 55 (S): CA 57.450 57.450 58.873 -1.423 RESID 55 (S): CB 64.152 64.152 64.171 -0.019 RESID 55 (S): H 7.621 7.621 7.590 0.031 RESID 56 (E): N 125.504 125.504 121.226 4.278 RESID 56 (E): HA 4.165 4.165 4.297 -0.132 RESID 56 (E): CA 57.790 57.790 57.746 0.044 RESID 56 (E): CB 29.380 29.380 30.005 -0.625 RESID 56 (E): H 8.900 8.900 8.525 0.375 RESID 57 (K): N 118.852 118.852 121.202 -2.350 RESID 57 (K): HA 4.271 4.271 4.226 0.045 RESID 57 (K): CA 55.301 55.301 56.017 -0.716 RESID 57 (K): CB 33.406 33.406 31.336 2.070 RESID 57 (K): H 8.046 8.046 8.188 -0.142 RESID 58 (M): N 124.569 124.569 125.082 -0.513 RESID 58 (M): HA 4.298 4.298 4.349 -0.051 RESID 58 (M): CA 55.097 55.097 56.141 -1.044 RESID 58 (M): CB 34.898 34.898 32.563 2.335 RESID 58 (M): H 8.828 8.828 8.075 0.753 RESID 59 (M): N 120.987 120.987 119.972 1.015 RESID 59 (M): HA 5.770 5.770 5.251 0.519 RESID 59 (M): CA 54.710 54.710 54.935 -0.225 RESID 59 (M): CB 39.417 39.417 38.014 1.403 RESID 59 (M): H 8.373 8.373 9.165 -0.792 RESID 60 (L): N 118.365 118.365 120.080 -1.715 RESID 60 (L): HA 5.601 5.601 4.672 0.929 RESID 60 (L): CA 52.986 52.986 53.998 -1.012 RESID 60 (L): CB 47.341 47.341 46.196 1.145 RESID 60 (L): H 9.029 9.029 9.041 -0.012 RESID 61 (R): N 121.269 121.269 123.675 -2.406 RESID 61 (R): HA 5.443 5.443 5.232 0.211 RESID 61 (R): CA 54.634 54.634 55.490 -0.856 RESID 61 (R): CB 34.722 34.722 33.762 0.960 RESID 61 (R): H 6.284 6.284 9.150 -2.866 RESID 62 (L): N 126.662 126.662 127.380 -0.718 RESID 62 (L): HA 5.045 5.045 4.966 0.079 RESID 62 (L): CA 54.249 54.249 52.959 1.290 RESID 62 (L): CB 43.062 43.062 43.036 0.026 RESID 62 (L): H 9.255 9.255 9.130 0.125 RESID 63 (I): N 123.421 123.421 123.606 -0.185 RESID 63 (I): HA 4.605 4.605 4.559 0.046 RESID 63 (I): CA 59.838 59.838 58.967 0.871 RESID 63 (I): CB 38.721 38.721 37.473 1.248 RESID 63 (I): H 8.938 8.938 8.978 -0.040 RESID 64 (G): N 115.528 115.528 114.271 1.257 RESID 64 (G): CA 45.584 45.584 44.424 1.160 RESID 64 (G): H 9.326 9.326 8.950 0.376 RESID 65 (K): N 119.432 119.432 118.697 0.735 RESID 65 (K): HA 4.289 4.289 4.597 -0.308 RESID 65 (K): CA 56.602 56.602 55.761 0.841 RESID 65 (K): CB 34.433 34.433 34.831 -0.398 RESID 65 (K): H 8.347 8.347 8.399 -0.052 RESID 66 (V): N 122.174 122.174 120.254 1.920 RESID 66 (V): HA 4.082 4.082 4.366 -0.284 RESID 66 (V): CA 62.229 62.229 60.858 1.371 RESID 66 (V): CB 33.298 33.298 33.021 0.277 RESID 66 (V): H 8.627 8.627 8.605 0.022 RESID 67 (D): N 125.488 125.488 122.342 3.146 RESID 67 (D): HA 4.708 4.708 4.810 -0.102 RESID 67 (D): CA 53.107 53.107 54.980 -1.873 RESID 67 (D): CB 40.988 40.988 43.494 -2.506 RESID 67 (D): H 8.450 8.450 8.351 0.099 RESID 68 (E): N 124.482 124.482 122.016 2.466 RESID 68 (E): HA 4.103 4.103 4.614 -0.511 RESID 68 (E): CA 57.718 57.718 55.680 2.038 RESID 68 (E): CB 29.619 29.619 30.256 -0.637 RESID 68 (E): H 8.748 8.748 8.464 0.284 RESID 69 (S): N 115.608 115.608 114.838 0.770 RESID 69 (S): HA 4.321 4.321 4.635 -0.314 RESID 69 (S): CA 60.088 60.088 58.422 1.666 RESID 69 (S): CB 63.235 63.235 64.276 -1.041 RESID 69 (S): H 8.488 8.488 7.997 0.491 RESID 70 (K): N 121.729 121.729 121.802 -0.073 RESID 70 (K): HA 4.400 4.400 4.170 0.230 RESID 70 (K): CA 55.358 55.358 57.543 -2.185 RESID 70 (K): CB 32.498 32.498 33.010 -0.512 RESID 70 (K): H 7.698 7.698 8.057 -0.359 RESID 71 (K): N 121.014 121.014 115.388 5.626 RESID 71 (K): HA 4.389 4.389 3.935 0.454 RESID 71 (K): CA 56.609 56.609 57.581 -0.972 RESID 71 (K): CB 33.261 33.261 31.569 1.692 RESID 71 (K): H 7.754 7.754 7.816 -0.062 RESID 72 (R): N 122.136 122.136 118.987 3.149 RESID 72 (R): HA 4.576 4.576 4.636 -0.060 RESID 72 (R): CA 55.033 55.033 55.046 -0.013 RESID 72 (R): CB 32.195 32.195 34.545 -2.350 RESID 72 (R): H 8.400 8.400 8.525 -0.125 RESID 73 (K): N 121.365 121.365 120.907 0.458 RESID 73 (K): HA 4.881 4.881 4.552 0.329 RESID 73 (K): CA 55.369 55.369 56.315 -0.946 RESID 73 (K): CB 34.567 34.567 33.876 0.691 RESID 73 (K): H 8.399 8.399 8.470 -0.071 RESID 74 (D): N 122.006 122.006 125.168 -3.162 RESID 74 (D): HA 4.640 4.640 4.875 -0.235 RESID 74 (D): CA 52.882 52.882 54.832 -1.950 RESID 74 (D): CB 40.407 40.407 42.047 -1.639 RESID 74 (D): H 8.570 8.570 8.866 -0.296 RESID 75 (N): N 116.314 116.314 119.911 -3.597 RESID 75 (N): HA 4.541 4.541 4.778 -0.237 RESID 75 (N): CA 54.798 54.798 54.157 0.641 RESID 75 (N): CB 38.242 38.242 39.474 -1.232 RESID 75 (N): H 8.417 8.417 8.409 0.008 RESID 76 (E): N 119.074 119.074 118.937 0.137 RESID 76 (E): HA 4.372 4.372 4.501 -0.129 RESID 76 (E): CA 56.163 56.163 56.775 -0.612 RESID 76 (E): CB 30.203 30.203 30.225 -0.022 RESID 76 (E): H 8.166 8.166 8.420 -0.254 RESID 77 (G): N 107.105 107.105 109.788 -2.683 RESID 77 (G): CA 45.278 45.278 44.999 0.279 RESID 77 (G): H 8.115 8.115 8.304 -0.189 RESID 78 (N): N 119.847 119.847 118.342 1.505 RESID 78 (N): HA 4.741 4.741 4.730 0.011 RESID 78 (N): CA 52.832 52.832 52.577 0.255 RESID 78 (N): CB 39.118 39.118 40.816 -1.698 RESID 78 (N): H 8.545 8.545 8.094 0.451 RESID 79 (E): N 121.696 121.696 122.902 -1.206 RESID 79 (E): HA 4.459 4.459 4.488 -0.029 RESID 79 (E): CA 56.747 56.747 56.167 0.580 RESID 79 (E): CB 30.605 30.605 30.508 0.097 RESID 79 (E): H 8.681 8.681 8.518 0.163 RESID 80 (V): N 123.885 123.885 124.686 -0.801 RESID 80 (V): HA 4.238 4.238 4.378 -0.140 RESID 80 (V): CA 61.531 61.531 61.333 0.198 RESID 80 (V): CB 33.500 33.500 33.982 -0.482 RESID 80 (V): H 8.551 8.551 7.885 0.666 RESID 81 (V): N 126.595 126.595 126.160 0.435 RESID 81 (V): HA 4.419 4.419 4.416 0.003 RESID 81 (V): CA 59.529 59.529 59.093 0.436 RESID 81 (V): CB 32.822 32.822 31.969 0.853 RESID 81 (V): H 8.397 8.397 8.489 -0.092 RESID 82 (P): HA 4.421 4.421 4.247 0.174 RESID 82 (P): CA 62.661 62.661 63.683 -1.022 RESID 82 (P): CB 32.336 32.336 31.121 1.215 RESID 83 (K): N 121.854 121.854 124.918 -3.064 RESID 83 (K): HA 4.562 4.562 4.422 0.140 RESID 83 (K): CA 53.596 53.596 54.497 -0.901 RESID 83 (K): CB 32.408 32.408 32.725 -0.317 RESID 83 (K): H 8.309 8.309 7.607 0.702 RESID 84 (P): HA 4.303 4.303 4.256 0.047 RESID 84 (P): CA 62.543 62.543 63.382 -0.839 RESID 84 (P): CB 32.729 32.729 31.401 1.328 RESID 85 (Q): N 121.286 121.286 124.035 -2.749 RESID 85 (Q): HA 4.143 4.143 4.226 -0.083 RESID 85 (Q): CA 56.055 56.055 56.481 -0.426 RESID 85 (Q): CB 29.738 29.738 30.216 -0.478 RESID 85 (Q): H 8.461 8.461 8.193 0.268 RESID 86 (R): N 120.981 120.981 121.876 -0.895 RESID 86 (R): HA 5.167 5.167 4.814 0.353 RESID 86 (R): CA 54.514 54.514 55.424 -0.910 RESID 86 (R): CB 33.327 33.327 32.224 1.103 RESID 86 (R): H 8.247 8.247 8.403 -0.156 RESID 87 (H): N 120.562 120.562 124.101 -3.539 RESID 87 (H): HA 4.724 4.724 4.936 -0.212 RESID 87 (H): CA 54.106 54.106 54.732 -0.626 RESID 87 (H): CB 33.449 33.449 32.549 0.900 RESID 87 (H): H 8.613 8.613 8.534 0.079 RESID 88 (M): N 126.389 126.389 117.219 9.170 RESID 88 (M): HA 5.284 5.284 5.295 -0.011 RESID 88 (M): CA 54.720 54.720 54.190 0.530 RESID 88 (M): CB 36.014 36.014 36.106 -0.092 RESID 88 (M): H 8.732 8.732 8.239 0.493 RESID 89 (F): N 122.260 122.260 120.113 2.147 RESID 89 (F): HA 5.192 5.192 5.059 0.133 RESID 89 (F): CA 56.246 56.246 57.070 -0.824 RESID 89 (F): CB 44.171 44.171 42.959 1.212 RESID 89 (F): H 9.005 9.005 9.306 -0.301 RESID 90 (S): N 115.889 115.889 116.656 -0.767 RESID 90 (S): HA 5.637 5.637 4.780 0.857 RESID 90 (S): CA 56.750 56.750 59.065 -2.315 RESID 90 (S): CB 64.977 64.977 64.284 0.693 RESID 90 (S): H 8.652 8.652 8.905 -0.253 RESID 91 (F): N 120.746 120.746 120.896 -0.150 RESID 91 (F): HA 4.879 4.879 4.765 0.114 RESID 91 (F): CA 57.418 57.418 57.770 -0.352 RESID 91 (F): CB 43.524 43.524 43.742 -0.218 RESID 91 (F): H 8.970 8.970 8.346 0.624 RESID 92 (N): N 115.909 115.909 116.830 -0.921 RESID 92 (N): HA 5.091 5.091 4.880 0.211 RESID 92 (N): CA 52.517 52.517 52.963 -0.446 RESID 92 (N): CB 39.934 39.934 39.576 0.358 RESID 92 (N): H 9.113 9.113 8.877 0.236 RESID 93 (N): N 118.503 118.503 118.283 0.220 RESID 93 (N): HA 4.900 4.900 4.807 0.093 RESID 93 (N): CA 53.078 53.078 53.062 0.016 RESID 93 (N): CB 41.874 41.874 40.886 0.988 RESID 93 (N): H 7.266 7.266 7.879 -0.613 RESID 94 (R): N 130.177 130.177 121.670 8.507 RESID 94 (R): HA 3.857 3.857 4.225 -0.368 RESID 94 (R): CA 59.154 59.154 59.413 -0.259 RESID 94 (R): CB 30.101 30.101 30.556 -0.456 RESID 94 (R): H 9.309 9.309 8.861 0.448 RESID 95 (T): N 115.564 115.564 116.156 -0.592 RESID 95 (T): HA 4.008 4.008 4.052 -0.044 RESID 95 (T): CA 66.418 66.418 67.055 -0.637 RESID 95 (T): CB 67.841 67.841 68.340 -0.499 RESID 95 (T): H 7.970 7.970 8.038 -0.068 RESID 96 (V): N 121.776 121.776 120.751 1.025 RESID 96 (V): HA 3.777 3.777 3.768 0.009 RESID 96 (V): CA 66.018 66.018 66.216 -0.198 RESID 96 (V): CB 32.273 32.273 31.059 1.214 RESID 96 (V): H 7.585 7.585 7.599 -0.014 RESID 97 (M): N 117.500 117.500 118.958 -1.458 RESID 97 (M): HA 2.353 2.353 3.516 -1.163 RESID 97 (M): CA 59.703 59.703 57.922 1.781 RESID 97 (M): CB 32.302 32.302 31.073 1.229 RESID 97 (M): H 7.324 7.324 7.580 -0.256 RESID 98 (D): N 118.161 118.161 120.757 -2.596 RESID 98 (D): HA 4.281 4.281 4.264 0.017 RESID 98 (D): CA 57.434 57.434 57.594 -0.161 RESID 98 (D): CB 39.964 39.964 40.184 -0.220 RESID 98 (D): H 8.705 8.705 8.298 0.407 RESID 99 (N): N 120.218 120.218 118.445 1.773 RESID 99 (N): HA 4.451 4.451 4.423 0.028 RESID 99 (N): CA 55.838 55.838 56.261 -0.423 RESID 99 (N): CB 38.401 38.401 38.606 -0.205 RESID 99 (N): H 8.094 8.094 8.104 -0.010 RESID 100 (I): N 121.139 121.139 120.397 0.742 RESID 100 (I): HA 3.635 3.635 3.693 -0.058 RESID 100 (I): CA 62.888 62.888 63.955 -1.067 RESID 100 (I): CB 35.731 35.731 36.822 -1.091 RESID 100 (I): H 8.035 8.035 7.460 0.575 RESID 101 (K): N 120.778 120.778 120.427 0.351 RESID 101 (K): HA 3.642 3.642 3.909 -0.267 RESID 101 (K): CA 60.381 60.381 59.841 0.540 RESID 101 (K): CB 32.801 32.801 32.281 0.520 RESID 101 (K): H 8.911 8.911 7.364 1.547 RESID 102 (M): N 116.806 116.806 116.761 0.045 RESID 102 (M): HA 4.183 4.183 4.197 -0.014 RESID 102 (M): CA 58.598 58.598 59.073 -0.475 RESID 102 (M): CB 32.203 32.203 32.412 -0.209 RESID 102 (M): H 8.043 8.043 7.806 0.237 RESID 103 (T): N 117.934 117.934 115.924 2.010 RESID 103 (T): HA 3.851 3.851 4.023 -0.172 RESID 103 (T): CA 66.460 66.460 65.910 0.550 RESID 103 (T): CB 68.233 68.233 68.331 -0.098 RESID 103 (T): H 7.683 7.683 8.152 -0.469 RESID 104 (L): N 119.371 119.371 121.512 -2.141 RESID 104 (L): HA 3.872 3.872 4.097 -0.225 RESID 104 (L): CA 58.007 58.007 57.836 0.171 RESID 104 (L): CB 42.997 42.997 42.044 0.953 RESID 104 (L): H 8.542 8.542 8.000 0.542 RESID 105 (Q): N 118.153 118.153 118.364 -0.211 RESID 105 (Q): HA 3.907 3.907 3.847 0.060 RESID 105 (Q): CA 59.305 59.305 58.749 0.556 RESID 105 (Q): CB 28.375 28.375 27.782 0.593 RESID 105 (Q): H 8.726 8.726 8.307 0.419 RESID 106 (Q): N 118.162 118.162 118.490 -0.328 RESID 106 (Q): HA 4.052 4.052 4.061 -0.009 RESID 106 (Q): CA 58.747 58.747 58.302 0.445 RESID 106 (Q): CB 28.417 28.417 28.735 -0.318 RESID 106 (Q): H 7.588 7.588 7.690 -0.102 RESID 107 (I): N 120.255 120.255 119.711 0.544 RESID 107 (I): HA 3.461 3.461 3.489 -0.028 RESID 107 (I): CA 65.536 65.536 64.330 1.206 RESID 107 (I): CB 39.172 39.172 37.935 1.237 RESID 107 (I): H 7.816 7.816 7.556 0.260 RESID 108 (I): N 117.519 117.519 119.957 -2.438 RESID 108 (I): HA 3.789 3.789 3.642 0.147 RESID 108 (I): CA 65.619 65.619 65.015 0.604 RESID 108 (I): CB 38.319 38.319 37.843 0.476 RESID 108 (I): H 8.727 8.727 7.826 0.901 RESID 109 (S): N 114.275 114.275 115.066 -0.791 RESID 109 (S): HA 4.204 4.204 4.005 0.199 RESID 109 (S): CA 61.715 61.715 61.330 0.385 RESID 109 (S): CB 62.696 62.696 62.980 -0.284 RESID 109 (S): H 7.836 7.836 8.092 -0.256 RESID 110 (R): N 121.119 121.119 119.442 1.677 RESID 110 (R): HA 4.114 4.114 4.052 0.062 RESID 110 (R): CA 58.274 58.274 58.351 -0.077 RESID 110 (R): CB 29.794 29.794 30.198 -0.404 RESID 110 (R): H 7.552 7.552 7.458 0.094 RESID 111 (Y): N 117.159 117.159 114.156 3.003 RESID 111 (Y): HA 4.771 4.771 4.768 0.003 RESID 111 (Y): CA 57.679 57.679 55.311 2.368 RESID 111 (Y): CB 37.584 37.584 37.394 0.190 RESID 111 (Y): H 7.455 7.455 7.283 0.172 RESID 112 (K): N 121.022 121.022 120.382 0.640 RESID 112 (K): HA 4.350 4.350 4.527 -0.177 RESID 112 (K): CA 57.422 57.422 58.208 -0.785 RESID 112 (K): CB 32.969 32.969 32.561 0.408 RESID 112 (K): H 7.767 7.767 7.487 0.280 RESID 113 (D): N 120.691 120.691 119.598 1.093 RESID 113 (D): HA 4.622 4.622 4.448 0.174 RESID 113 (D): CA 54.316 54.316 56.424 -2.108 RESID 113 (D): CB 41.040 41.040 40.834 0.206 RESID 113 (D): H 8.284 8.284 8.173 0.111 RESID 114 (A): N 123.637 123.637 121.306 2.331 RESID 114 (A): HA 4.341 4.341 4.287 0.054 RESID 114 (A): CA 52.958 52.958 53.087 -0.129 RESID 114 (A): CB 18.898 18.898 19.306 -0.408 RESID 114 (A): H 8.025 8.025 8.230 -0.205 N HA C CA CB H RESID 4 (S): 2.395 0.259 ----- -0.943 -1.803 -0.068 RESID 5 (G): -0.451 ----- ----- 0.144 ----- -0.130 RESID 6 (A): 2.036 0.568 ----- 0.276 -0.168 0.006 RESID 7 (A): -4.339 0.360 ----- 0.810 2.110 -0.164 RESID 8 (I): 2.201 -0.313 ----- -0.262 0.475 0.494 RESID 9 (F): 2.155 -0.321 ----- -0.005 -1.900 0.324 RESID 10 (E): 1.285 -0.543 ----- -0.368 -1.259 0.326 RESID 11 (K): -9.755 -0.584 ----- 1.541 -1.537 -0.503 RESID 12 (V): 4.373 0.097 ----- 0.793 -1.030 0.691 RESID 13 (S): -0.056 -0.256 ----- 1.327 0.204 -0.022 RESID 14 (G): 2.087 ----- ----- 1.085 ----- 0.098 RESID 15 (I): 3.792 0.242 ----- 0.901 2.475 -0.220 RESID 16 (I): 1.468 0.003 ----- 0.367 0.397 0.634 RESID 17 (A): -2.003 -0.128 ----- 0.896 0.228 -0.294 RESID 18 (I): -1.718 0.149 ----- -0.103 0.279 0.169 RESID 19 (N): 1.397 0.180 ----- -1.423 -0.243 0.307 RESID 20 (E): -1.419 0.203 ----- -0.619 0.970 0.318 RESID 21 (D): 2.497 -0.116 ----- 0.064 -0.650 0.332 RESID 22 (V): -7.132 0.133 ----- -2.330 0.505 -0.824 RESID 23 (S): -7.718 0.484 ----- -9.584 3.840 -0.770 RESID 24 (P): ----- 0.787 ----- -0.516 3.132 ----- RESID 25 (A): 1.017 0.344 ----- -0.586 1.859 0.777 RESID 26 (E): -0.813 0.074 ----- -0.604 1.053 -0.255 RESID 27 (L): 1.616 0.234 ----- -0.297 1.164 0.083 RESID 28 (T): -1.981 0.464 ----- -1.046 1.418 0.174 RESID 29 (W): 1.640 0.214 ----- -0.206 0.241 0.563 RESID 30 (R): -1.690 0.379 ----- -0.513 -0.051 -1.094 RESID 31 (S): -0.236 0.097 ----- -1.178 0.744 0.102 RESID 32 (T): 1.904 -0.204 ----- 0.999 -0.810 -0.262 RESID 33 (D): -1.570 -0.048 ----- 0.009 -0.107 -0.057 RESID 34 (G): -1.786 ----- ----- 0.498 ----- 0.045 RESID 35 (D): 2.836 -0.079 ----- 1.601 0.162 -0.006 RESID 36 (K): -0.900 0.212 ----- -0.223 2.151 0.128 RESID 37 (V): -3.245 0.382 ----- 0.631 1.111 0.068 RESID 38 (H): -1.154 -0.051 ----- 0.824 -0.060 0.443 RESID 39 (T): 5.978 0.127 ----- 0.784 0.096 0.612 RESID 40 (V): 1.980 -0.429 ----- -0.027 -0.370 0.710 RESID 41 (V): 1.452 -0.096 ----- 0.535 0.265 0.346 RESID 42 (L): 1.069 -0.105 ----- 1.365 -0.556 0.294 RESID 43 (S): -5.224 -0.352 ----- -2.421 -1.527 -1.091 RESID 44 (T): -5.038 0.358 ----- -1.407 1.336 0.160 RESID 45 (I): 1.416 0.351 ----- -3.946 -1.144 -0.407 RESID 46 (D): 2.680 -0.099 ----- 0.003 0.189 0.273 RESID 47 (K): -5.212 0.094 ----- -0.342 0.854 -0.293 RESID 48 (L): 5.622 -0.134 ----- -0.413 -0.307 0.495 RESID 49 (Q): 3.332 0.371 ----- -1.267 -0.594 -0.016 RESID 50 (A): -1.922 0.846 ----- -0.402 1.893 0.647 RESID 51 (T): -1.616 -0.135 ----- -1.093 -0.716 0.176 RESID 52 (P): ----- 0.166 ----- 0.003 0.117 ----- RESID 53 (A): ----- -0.009 ----- 0.599 -0.257 ----- RESID 54 (S): -6.050 -0.133 ----- -1.447 0.064 -0.491 RESID 55 (S): -0.452 -0.026 ----- -1.423 -0.019 0.031 RESID 56 (E): 4.278 -0.132 ----- 0.044 -0.625 0.375 RESID 57 (K): -2.350 0.045 ----- -0.716 2.070 -0.142 RESID 58 (M): -0.513 -0.051 ----- -1.044 2.335 0.753 RESID 59 (M): 1.015 0.519 ----- -0.225 1.403 -0.792 RESID 60 (L): -1.715 0.929 ----- -1.012 1.145 -0.012 RESID 61 (R): -2.406 0.211 ----- -0.856 0.960 -2.866 RESID 62 (L): -0.718 0.079 ----- 1.290 0.026 0.125 RESID 63 (I): -0.185 0.046 ----- 0.871 1.248 -0.040 RESID 64 (G): 1.257 ----- ----- 1.160 ----- 0.376 RESID 65 (K): 0.735 -0.308 ----- 0.841 -0.398 -0.052 RESID 66 (V): 1.920 -0.284 ----- 1.371 0.277 0.022 RESID 67 (D): 3.146 -0.102 ----- -1.873 -2.506 0.099 RESID 68 (E): 2.466 -0.511 ----- 2.038 -0.637 0.284 RESID 69 (S): 0.770 -0.314 ----- 1.666 -1.041 0.491 RESID 70 (K): -0.073 0.230 ----- -2.185 -0.512 -0.359 RESID 71 (K): 5.626 0.454 ----- -0.972 1.692 -0.062 RESID 72 (R): 3.149 -0.060 ----- -0.013 -2.350 -0.125 RESID 73 (K): 0.458 0.329 ----- -0.946 0.691 -0.071 RESID 74 (D): -3.162 -0.235 ----- -1.950 -1.639 -0.296 RESID 75 (N): -3.597 -0.237 ----- 0.641 -1.232 0.008 RESID 76 (E): 0.137 -0.129 ----- -0.612 -0.022 -0.254 RESID 77 (G): -2.683 ----- ----- 0.279 ----- -0.189 RESID 78 (N): 1.505 0.011 ----- 0.255 -1.698 0.451 RESID 79 (E): -1.206 -0.029 ----- 0.580 0.097 0.163 RESID 80 (V): -0.801 -0.140 ----- 0.198 -0.482 0.666 RESID 81 (V): 0.435 0.003 ----- 0.436 0.853 -0.092 RESID 82 (P): ----- 0.174 ----- -1.022 1.215 ----- RESID 83 (K): -3.064 0.140 ----- -0.901 -0.317 0.702 RESID 84 (P): ----- 0.047 ----- -0.839 1.328 ----- RESID 85 (Q): -2.749 -0.083 ----- -0.426 -0.478 0.268 RESID 86 (R): -0.895 0.353 ----- -0.910 1.103 -0.156 RESID 87 (H): -3.539 -0.212 ----- -0.626 0.900 0.079 RESID 88 (M): 9.170 -0.011 ----- 0.530 -0.092 0.493 RESID 89 (F): 2.147 0.133 ----- -0.824 1.212 -0.301 RESID 90 (S): -0.767 0.857 ----- -2.315 0.693 -0.253 RESID 91 (F): -0.150 0.114 ----- -0.352 -0.218 0.624 RESID 92 (N): -0.921 0.211 ----- -0.446 0.358 0.236 RESID 93 (N): 0.220 0.093 ----- 0.016 0.988 -0.613 RESID 94 (R): 8.507 -0.368 ----- -0.259 -0.456 0.448 RESID 95 (T): -0.592 -0.044 ----- -0.637 -0.499 -0.068 RESID 96 (V): 1.025 0.009 ----- -0.198 1.214 -0.014 RESID 97 (M): -1.458 -1.163 ----- 1.781 1.229 -0.256 RESID 98 (D): -2.596 0.017 ----- -0.161 -0.220 0.407 RESID 99 (N): 1.773 0.028 ----- -0.423 -0.205 -0.010 RESID 100 (I): 0.742 -0.058 ----- -1.067 -1.091 0.575 RESID 101 (K): 0.351 -0.267 ----- 0.540 0.520 1.547 RESID 102 (M): 0.045 -0.014 ----- -0.475 -0.209 0.237 RESID 103 (T): 2.010 -0.172 ----- 0.550 -0.098 -0.469 RESID 104 (L): -2.141 -0.225 ----- 0.171 0.953 0.542 RESID 105 (Q): -0.211 0.060 ----- 0.556 0.593 0.419 RESID 106 (Q): -0.328 -0.009 ----- 0.445 -0.318 -0.102 RESID 107 (I): 0.544 -0.028 ----- 1.206 1.237 0.260 RESID 108 (I): -2.438 0.147 ----- 0.604 0.476 0.901 RESID 109 (S): -0.791 0.199 ----- 0.385 -0.284 -0.256 RESID 110 (R): 1.677 0.062 ----- -0.077 -0.404 0.094 RESID 111 (Y): 3.003 0.003 ----- 2.368 0.190 0.172 RESID 112 (K): 0.640 -0.177 ----- -0.785 0.408 0.280 RESID 113 (D): 1.093 0.174 ----- -2.108 0.206 0.111 RESID 114 (A): 2.331 0.054 ----- -0.129 -0.408 -0.205 DATA CS_STAT_INFO N RMS: 2.976 ppm Count: 106 Average Difference: -0.046 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 117 Average Difference: -0.044 +/- 0.309 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: 1.383 ppm Count: 112 Average Difference: 0.234 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 107 Average Difference: -0.244 +/- 1.129 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 106 Average Difference: -0.066 +/- 0.507 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.675 -0.004 RESID 3 (H): CA 56.018 56.018 54.661 1.357 RESID 3 (H): CB 31.012 31.012 27.926 3.086 RESID 4 (S): N 113.582 113.582 117.311 -3.729 RESID 4 (S): HA 5.476 5.476 5.487 -0.011 RESID 4 (S): CA 56.911 56.911 57.275 -0.364 RESID 4 (S): CB 66.007 66.007 66.507 -0.500 RESID 4 (S): H 7.846 7.846 7.928 -0.082 RESID 5 (G): N 106.287 106.287 107.963 -1.676 RESID 5 (G): CA 45.598 45.598 45.437 0.161 RESID 5 (G): H 8.370 8.370 8.581 -0.211 RESID 6 (A): N 125.234 125.234 124.983 0.251 RESID 6 (A): HA 4.944 4.944 4.418 0.526 RESID 6 (A): CA 52.724 52.724 52.416 0.308 RESID 6 (A): CB 19.191 19.191 18.724 0.467 RESID 6 (A): H 8.641 8.641 8.868 -0.227 RESID 7 (A): N 120.006 120.006 126.986 -6.980 RESID 7 (A): HA 4.646 4.646 4.772 -0.126 RESID 7 (A): CA 51.586 51.586 49.562 2.024 RESID 7 (A): CB 23.812 23.812 22.389 1.423 RESID 7 (A): H 8.383 8.383 8.271 0.112 RESID 8 (I): N 125.510 125.510 123.948 1.562 RESID 8 (I): HA 4.983 4.983 5.068 -0.085 RESID 8 (I): CA 60.045 60.045 60.737 -0.692 RESID 8 (I): CB 39.721 39.721 37.927 1.794 RESID 8 (I): H 9.350 9.350 8.245 1.105 RESID 9 (F): N 129.603 129.603 127.410 2.193 RESID 9 (F): HA 4.285 4.285 4.559 -0.274 RESID 9 (F): CA 56.230 56.230 56.273 -0.043 RESID 9 (F): CB 39.649 39.649 40.828 -1.179 RESID 9 (F): H 8.451 8.451 7.946 0.505 RESID 10 (E): N 126.293 126.293 124.384 1.909 RESID 10 (E): HA 3.170 3.170 4.026 -0.856 RESID 10 (E): CA 56.764 56.764 57.651 -0.887 RESID 10 (E): CB 26.641 26.641 27.771 -1.130 RESID 10 (E): H 8.689 8.689 9.394 -0.705 RESID 11 (K): N 104.794 104.794 112.077 -7.283 RESID 11 (K): HA 3.397 3.397 3.940 -0.543 RESID 11 (K): CA 58.589 58.589 57.282 1.307 RESID 11 (K): CB 30.213 30.213 30.716 -0.503 RESID 11 (K): H 7.878 7.878 8.520 -0.642 RESID 12 (V): N 123.788 123.788 119.806 3.982 RESID 12 (V): HA 4.410 4.410 4.320 0.090 RESID 12 (V): CA 61.803 61.803 60.890 0.913 RESID 12 (V): CB 34.310 34.310 35.471 -1.161 RESID 12 (V): H 7.923 7.923 7.629 0.294 RESID 13 (S): N 121.865 121.865 120.730 1.135 RESID 13 (S): HA 4.618 4.618 4.586 0.032 RESID 13 (S): CA 59.724 59.724 58.833 0.891 RESID 13 (S): CB 63.709 63.709 63.324 0.385 RESID 13 (S): H 8.880 8.880 8.839 0.041 RESID 14 (G): N 113.235 113.235 110.821 2.414 RESID 14 (G): CA 46.397 46.397 45.014 1.383 RESID 14 (G): H 8.283 8.283 8.246 0.037 RESID 15 (I): N 123.254 123.254 119.257 3.997 RESID 15 (I): HA 4.807 4.807 4.573 0.234 RESID 15 (I): CA 59.373 59.373 58.563 0.810 RESID 15 (I): CB 41.731 41.731 39.736 1.994 RESID 15 (I): H 8.305 8.305 8.727 -0.422 RESID 16 (I): N 128.582 128.582 126.567 2.015 RESID 16 (I): HA 4.966 4.966 5.232 -0.266 RESID 16 (I): CA 59.827 59.827 59.399 0.428 RESID 16 (I): CB 41.896 41.896 41.779 0.117 RESID 16 (I): H 9.425 9.425 8.853 0.572 RESID 17 (A): N 128.450 128.450 130.216 -1.766 RESID 17 (A): HA 5.092 5.092 5.310 -0.218 RESID 17 (A): CA 51.225 51.225 50.531 0.694 RESID 17 (A): CB 22.309 22.309 22.178 0.131 RESID 17 (A): H 8.969 8.969 9.306 -0.337 RESID 18 (I): N 122.347 122.347 124.769 -2.422 RESID 18 (I): HA 4.573 4.573 4.712 -0.139 RESID 18 (I): CA 60.692 60.692 60.641 0.051 RESID 18 (I): CB 39.160 39.160 38.994 0.166 RESID 18 (I): H 8.663 8.663 8.060 0.603 RESID 19 (N): N 128.337 128.337 125.886 2.451 RESID 19 (N): HA 5.065 5.065 5.020 0.045 RESID 19 (N): CA 51.685 51.685 52.949 -1.264 RESID 19 (N): CB 39.666 39.666 40.947 -1.280 RESID 19 (N): H 9.375 9.375 8.949 0.426 RESID 20 (E): N 121.680 121.680 122.584 -0.904 RESID 20 (E): HA 4.692 4.692 4.514 0.178 RESID 20 (E): CA 55.920 55.920 56.695 -0.775 RESID 20 (E): CB 30.883 30.883 29.917 0.966 RESID 20 (E): H 9.037 9.037 8.812 0.225 RESID 21 (D): N 121.002 121.002 118.630 2.372 RESID 21 (D): HA 4.608 4.608 4.695 -0.087 RESID 21 (D): CA 55.496 55.496 55.710 -0.214 RESID 21 (D): CB 40.690 40.690 41.307 -0.617 RESID 21 (D): H 8.715 8.715 8.328 0.387 RESID 22 (V): N 113.093 113.093 118.700 -5.607 RESID 22 (V): HA 4.311 4.311 4.281 0.030 RESID 22 (V): CA 59.108 59.108 60.977 -1.869 RESID 22 (V): CB 34.034 34.034 33.999 0.035 RESID 22 (V): H 6.833 6.833 7.670 -0.837 RESID 23 (S): N 114.961 114.961 123.169 -8.208 RESID 23 (S): HA 4.730 4.730 4.236 0.494 RESID 23 (S): CA 53.648 53.648 62.365 -8.717 RESID 23 (S): CB 64.924 64.924 61.821 3.103 RESID 23 (S): H 8.044 8.044 8.747 -0.703 RESID 24 (P): HA 4.756 4.756 4.058 0.698 RESID 24 (P): CA 62.854 62.854 63.462 -0.608 RESID 24 (P): CB 34.798 34.798 31.825 2.973 RESID 25 (A): N 120.374 120.374 118.854 1.520 RESID 25 (A): HA 4.504 4.504 4.118 0.386 RESID 25 (A): CA 52.535 52.535 52.988 -0.453 RESID 25 (A): CB 20.714 20.714 18.637 2.077 RESID 25 (A): H 7.955 7.955 7.376 0.579 RESID 26 (E): N 115.442 115.442 116.901 -1.459 RESID 26 (E): HA 5.034 5.034 4.632 0.402 RESID 26 (E): CA 54.061 54.061 55.775 -1.714 RESID 26 (E): CB 34.528 34.528 34.842 -0.314 RESID 26 (E): H 7.847 7.847 8.061 -0.214 RESID 27 (L): N 124.501 124.501 125.632 -1.131 RESID 27 (L): HA 5.021 5.021 4.940 0.081 RESID 27 (L): CA 53.585 53.585 53.590 -0.005 RESID 27 (L): CB 45.727 45.727 44.504 1.223 RESID 27 (L): H 8.878 8.878 8.385 0.493 RESID 28 (T): N 121.690 121.690 123.585 -1.895 RESID 28 (T): HA 5.200 5.200 4.717 0.483 RESID 28 (T): CA 61.259 61.259 62.558 -1.299 RESID 28 (T): CB 71.693 71.693 70.285 1.408 RESID 28 (T): H 9.264 9.264 9.222 0.042 RESID 29 (W): N 129.692 129.692 128.083 1.609 RESID 29 (W): HA 5.417 5.417 5.446 -0.029 RESID 29 (W): CA 55.805 55.805 56.097 -0.292 RESID 29 (W): CB 32.181 32.181 32.362 -0.181 RESID 29 (W): H 9.429 9.429 8.618 0.811 RESID 30 (R): N 126.426 126.426 126.908 -0.482 RESID 30 (R): HA 4.813 4.813 4.500 0.313 RESID 30 (R): CA 53.349 53.349 53.651 -0.302 RESID 30 (R): CB 33.832 33.832 32.800 1.032 RESID 30 (R): H 7.602 7.602 8.668 -1.066 RESID 31 (S): N 118.496 118.496 119.736 -1.240 RESID 31 (S): HA 4.108 4.108 4.111 -0.003 RESID 31 (S): CA 57.777 57.777 58.762 -0.985 RESID 31 (S): CB 64.221 64.221 63.366 0.855 RESID 31 (S): H 8.089 8.089 7.805 0.284 RESID 32 (T): N 119.210 119.210 114.942 4.268 RESID 32 (T): HA 3.855 3.855 3.955 -0.100 RESID 32 (T): CA 66.281 66.281 64.935 1.346 RESID 32 (T): CB 68.554 68.554 69.108 -0.554 RESID 32 (T): H 8.542 8.542 8.886 -0.344 RESID 33 (D): N 117.365 117.365 119.877 -2.512 RESID 33 (D): HA 4.614 4.614 4.816 -0.202 RESID 33 (D): CA 54.460 54.460 53.962 0.498 RESID 33 (D): CB 41.103 41.103 41.055 0.048 RESID 33 (D): H 8.220 8.220 8.308 -0.088 RESID 34 (G): N 107.685 107.685 108.348 -0.663 RESID 34 (G): CA 45.622 45.622 44.667 0.955 RESID 34 (G): H 8.254 8.254 7.738 0.516 RESID 35 (D): N 118.050 118.050 119.040 -0.990 RESID 35 (D): HA 4.509 4.509 4.692 -0.183 RESID 35 (D): CA 54.826 54.826 53.911 0.915 RESID 35 (D): CB 41.168 41.168 40.951 0.217 RESID 35 (D): H 8.257 8.257 8.460 -0.203 RESID 36 (K): N 120.447 120.447 121.365 -0.918 RESID 36 (K): HA 4.813 4.813 4.683 0.130 RESID 36 (K): CA 55.533 55.533 55.530 0.003 RESID 36 (K): CB 35.789 35.789 34.152 1.637 RESID 36 (K): H 7.757 7.757 8.003 -0.246 RESID 37 (V): N 121.785 121.785 125.385 -3.600 RESID 37 (V): HA 5.272 5.272 4.743 0.529 RESID 37 (V): CA 60.276 60.276 60.639 -0.363 RESID 37 (V): CB 35.955 35.955 34.740 1.215 RESID 37 (V): H 8.535 8.535 8.558 -0.023 RESID 38 (H): N 126.415 126.415 128.411 -1.996 RESID 38 (H): HA 5.047 5.047 5.024 0.023 RESID 38 (H): CA 56.077 56.077 55.030 1.047 RESID 38 (H): CB 34.269 34.269 33.993 0.276 RESID 38 (H): H 9.656 9.656 8.948 0.708 RESID 39 (T): N 124.285 124.285 118.827 5.458 RESID 39 (T): HA 5.138 5.138 4.909 0.229 RESID 39 (T): CA 61.509 61.509 61.042 0.467 RESID 39 (T): CB 71.004 71.004 70.230 0.774 RESID 39 (T): H 8.349 8.349 7.682 0.667 RESID 40 (V): N 126.093 126.093 126.986 -0.893 RESID 40 (V): HA 3.906 3.906 4.371 -0.465 RESID 40 (V): CA 60.445 60.445 59.476 0.969 RESID 40 (V): CB 34.403 34.403 34.719 -0.317 RESID 40 (V): H 9.368 9.368 8.575 0.793 RESID 41 (V): N 130.582 130.582 128.886 1.696 RESID 41 (V): HA 3.973 3.973 3.943 0.030 RESID 41 (V): CA 63.777 63.777 62.919 0.858 RESID 41 (V): CB 30.955 30.955 32.763 -1.808 RESID 41 (V): H 9.031 9.031 8.546 0.485 RESID 42 (L): N 130.805 130.805 129.676 1.129 RESID 42 (L): HA 3.933 3.933 4.151 -0.218 RESID 42 (L): CA 58.672 58.672 57.238 1.434 RESID 42 (L): CB 40.971 40.971 41.605 -0.634 RESID 42 (L): H 9.178 9.178 8.877 0.301 RESID 43 (S): N 109.190 109.190 114.676 -5.486 RESID 43 (S): HA 3.913 3.913 4.263 -0.350 RESID 43 (S): CA 59.401 59.401 61.966 -2.565 RESID 43 (S): CB 61.407 61.407 63.034 -1.627 RESID 43 (S): H 6.954 6.954 8.171 -1.217 RESID 44 (T): N 110.305 110.305 114.249 -3.944 RESID 44 (T): HA 4.508 4.508 4.032 0.476 RESID 44 (T): CA 62.173 62.173 64.623 -2.450 RESID 44 (T): CB 69.990 69.990 68.814 1.176 RESID 44 (T): H 7.640 7.640 7.701 -0.061 RESID 45 (I): N 120.886 120.886 122.064 -1.178 RESID 45 (I): HA 4.307 4.307 4.151 0.156 RESID 45 (I): CA 57.892 57.892 62.275 -4.383 RESID 45 (I): CB 36.526 36.526 38.088 -1.562 RESID 45 (I): H 7.100 7.100 7.514 -0.414 RESID 46 (D): N 126.383 126.383 126.399 -0.016 RESID 46 (D): HA 4.690 4.690 4.744 -0.054 RESID 46 (D): CA 54.787 54.787 54.545 0.242 RESID 46 (D): CB 44.737 44.737 43.943 0.794 RESID 46 (D): H 9.315 9.315 8.725 0.590 RESID 47 (K): N 112.478 112.478 118.163 -5.685 RESID 47 (K): HA 4.720 4.720 4.724 -0.004 RESID 47 (K): CA 54.531 54.531 55.028 -0.497 RESID 47 (K): CB 36.758 36.758 35.719 1.039 RESID 47 (K): H 7.534 7.534 7.502 0.032 RESID 48 (L): N 123.049 123.049 121.654 1.395 RESID 48 (L): HA 5.150 5.150 4.595 0.555 RESID 48 (L): CA 53.196 53.196 54.159 -0.963 RESID 48 (L): CB 44.860 44.860 43.398 1.462 RESID 48 (L): H 8.743 8.743 8.353 0.390 RESID 49 (Q): N 123.258 123.258 120.006 3.252 RESID 49 (Q): HA 5.004 5.004 4.640 0.364 RESID 49 (Q): CA 53.594 53.594 55.395 -1.802 RESID 49 (Q): CB 33.068 33.068 33.988 -0.920 RESID 49 (Q): H 9.240 9.240 8.379 0.861 RESID 50 (A): N 123.940 123.940 124.146 -0.206 RESID 50 (A): HA 5.712 5.712 4.617 1.095 RESID 50 (A): CA 50.008 50.008 51.193 -1.185 RESID 50 (A): CB 23.657 23.657 22.277 1.380 RESID 50 (A): H 8.961 8.961 8.403 0.558 RESID 51 (T): N 113.385 113.385 114.075 -0.690 RESID 51 (T): HA 4.400 4.400 4.639 -0.239 RESID 51 (T): CA 59.398 59.398 59.799 -0.401 RESID 51 (T): CB 68.031 68.031 68.824 -0.793 RESID 51 (T): H 8.278 8.278 8.231 0.047 RESID 52 (P): HA 4.613 4.613 4.434 0.179 RESID 52 (P): CA 62.500 62.500 62.525 -0.025 RESID 52 (P): CB 32.600 32.600 32.245 0.355 RESID 53 (A): HA 4.044 4.044 4.098 -0.054 RESID 53 (A): CA 54.894 54.894 54.212 0.682 RESID 53 (A): CB 18.087 18.087 18.861 -0.774 RESID 54 (S): N 106.351 106.351 111.882 -5.531 RESID 54 (S): HA 4.249 4.249 4.274 -0.025 RESID 54 (S): CA 58.090 58.090 58.671 -0.581 RESID 54 (S): CB 63.085 63.085 63.045 0.040 RESID 54 (S): H 7.652 7.652 7.937 -0.285 RESID 55 (S): N 116.965 116.965 118.718 -1.753 RESID 55 (S): HA 4.481 4.481 4.399 0.082 RESID 55 (S): CA 57.450 57.450 59.122 -1.672 RESID 55 (S): CB 64.152 64.152 64.146 0.006 RESID 55 (S): H 7.621 7.621 7.569 0.052 RESID 56 (E): N 125.504 125.504 122.790 2.714 RESID 56 (E): HA 4.165 4.165 4.095 0.070 RESID 56 (E): CA 57.790 57.790 58.264 -0.474 RESID 56 (E): CB 29.380 29.380 29.968 -0.588 RESID 56 (E): H 8.900 8.900 8.598 0.302 RESID 57 (K): N 118.852 118.852 118.029 0.823 RESID 57 (K): HA 4.271 4.271 4.413 -0.142 RESID 57 (K): CA 55.301 55.301 54.951 0.350 RESID 57 (K): CB 33.406 33.406 32.513 0.893 RESID 57 (K): H 8.046 8.046 7.780 0.266 RESID 58 (M): N 124.569 124.569 127.826 -3.257 RESID 58 (M): HA 4.298 4.298 4.568 -0.270 RESID 58 (M): CA 55.097 55.097 55.341 -0.244 RESID 58 (M): CB 34.898 34.898 33.283 1.615 RESID 58 (M): H 8.828 8.828 8.799 0.029 RESID 59 (M): N 120.987 120.987 123.570 -2.583 RESID 59 (M): HA 5.770 5.770 4.742 1.028 RESID 59 (M): CA 54.710 54.710 54.814 -0.104 RESID 59 (M): CB 39.417 39.417 37.634 1.783 RESID 59 (M): H 8.373 8.373 8.974 -0.601 RESID 60 (L): N 118.365 118.365 120.071 -1.706 RESID 60 (L): HA 5.601 5.601 4.594 1.007 RESID 60 (L): CA 52.986 52.986 53.214 -0.228 RESID 60 (L): CB 47.341 47.341 45.796 1.545 RESID 60 (L): H 9.029 9.029 8.132 0.897 RESID 61 (R): N 121.269 121.269 121.001 0.268 RESID 61 (R): HA 5.443 5.443 5.236 0.207 RESID 61 (R): CA 54.634 54.634 54.901 -0.267 RESID 61 (R): CB 34.722 34.722 33.895 0.827 RESID 61 (R): H 6.284 6.284 8.851 -2.567 RESID 62 (L): N 126.662 126.662 120.845 5.817 RESID 62 (L): HA 5.045 5.045 4.851 0.194 RESID 62 (L): CA 54.249 54.249 52.845 1.404 RESID 62 (L): CB 43.062 43.062 44.499 -1.437 RESID 62 (L): H 9.255 9.255 9.285 -0.030 RESID 63 (I): N 123.421 123.421 121.615 1.806 RESID 63 (I): HA 4.605 4.605 4.628 -0.023 RESID 63 (I): CA 59.838 59.838 58.747 1.091 RESID 63 (I): CB 38.721 38.721 37.364 1.357 RESID 63 (I): H 8.938 8.938 8.443 0.495 RESID 64 (G): N 115.528 115.528 115.791 -0.263 RESID 64 (G): CA 45.584 45.584 44.952 0.632 RESID 64 (G): H 9.326 9.326 9.048 0.278 RESID 65 (K): N 119.432 119.432 117.991 1.441 RESID 65 (K): HA 4.289 4.289 4.468 -0.179 RESID 65 (K): CA 56.602 56.602 56.258 0.344 RESID 65 (K): CB 34.433 34.433 34.545 -0.112 RESID 65 (K): H 8.347 8.347 7.962 0.385 RESID 66 (V): N 122.174 122.174 115.465 6.709 RESID 66 (V): HA 4.082 4.082 4.538 -0.456 RESID 66 (V): CA 62.229 62.229 60.876 1.353 RESID 66 (V): CB 33.298 33.298 33.113 0.185 RESID 66 (V): H 8.627 8.627 8.133 0.494 RESID 67 (D): N 125.488 125.488 122.644 2.844 RESID 67 (D): HA 4.708 4.708 4.695 0.013 RESID 67 (D): CA 53.107 53.107 54.277 -1.170 RESID 67 (D): CB 40.988 40.988 42.013 -1.025 RESID 67 (D): H 8.450 8.450 8.466 -0.016 RESID 68 (E): N 124.482 124.482 122.937 1.545 RESID 68 (E): HA 4.103 4.103 4.525 -0.422 RESID 68 (E): CA 57.718 57.718 56.241 1.477 RESID 68 (E): CB 29.619 29.619 29.591 0.028 RESID 68 (E): H 8.748 8.748 8.637 0.111 RESID 69 (S): N 115.608 115.608 111.887 3.721 RESID 69 (S): HA 4.321 4.321 4.637 -0.316 RESID 69 (S): CA 60.088 60.088 58.438 1.650 RESID 69 (S): CB 63.235 63.235 63.749 -0.514 RESID 69 (S): H 8.488 8.488 8.094 0.394 RESID 70 (K): N 121.729 121.729 121.734 -0.005 RESID 70 (K): HA 4.400 4.400 4.390 0.010 RESID 70 (K): CA 55.358 55.358 56.341 -0.983 RESID 70 (K): CB 32.498 32.498 33.547 -1.049 RESID 70 (K): H 7.698 7.698 7.957 -0.259 RESID 71 (K): N 121.014 121.014 117.477 3.537 RESID 71 (K): HA 4.389 4.389 3.892 0.497 RESID 71 (K): CA 56.609 56.609 57.282 -0.673 RESID 71 (K): CB 33.261 33.261 32.498 0.763 RESID 71 (K): H 7.754 7.754 8.390 -0.636 RESID 72 (R): N 122.136 122.136 116.195 5.941 RESID 72 (R): HA 4.576 4.576 4.075 0.501 RESID 72 (R): CA 55.033 55.033 57.105 -2.072 RESID 72 (R): CB 32.195 32.195 29.900 2.295 RESID 72 (R): H 8.400 8.400 8.475 -0.075 RESID 73 (K): N 121.365 121.365 120.741 0.624 RESID 73 (K): HA 4.881 4.881 4.591 0.290 RESID 73 (K): CA 55.369 55.369 55.440 -0.070 RESID 73 (K): CB 34.567 34.567 32.305 2.262 RESID 73 (K): H 8.399 8.399 8.401 -0.002 RESID 74 (D): N 122.006 122.006 124.314 -2.308 RESID 74 (D): HA 4.640 4.640 4.527 0.113 RESID 74 (D): CA 52.882 52.882 53.283 -0.401 RESID 74 (D): CB 40.407 40.407 42.011 -1.603 RESID 74 (D): H 8.570 8.570 8.177 0.393 RESID 75 (N): N 116.314 116.314 117.757 -1.443 RESID 75 (N): HA 4.541 4.541 4.394 0.147 RESID 75 (N): CA 54.798 54.798 53.666 1.132 RESID 75 (N): CB 38.242 38.242 38.379 -0.137 RESID 75 (N): H 8.417 8.417 8.485 -0.068 RESID 76 (E): N 119.074 119.074 119.144 -0.070 RESID 76 (E): HA 4.372 4.372 3.918 0.454 RESID 76 (E): CA 56.163 56.163 58.320 -2.157 RESID 76 (E): CB 30.203 30.203 29.265 0.938 RESID 76 (E): H 8.166 8.166 8.854 -0.688 RESID 77 (G): N 107.105 107.105 109.908 -2.803 RESID 77 (G): CA 45.278 45.278 45.458 -0.180 RESID 77 (G): H 8.115 8.115 8.344 -0.229 RESID 78 (N): N 119.847 119.847 119.832 0.015 RESID 78 (N): HA 4.741 4.741 4.686 0.055 RESID 78 (N): CA 52.832 52.832 53.077 -0.245 RESID 78 (N): CB 39.118 39.118 41.886 -2.768 RESID 78 (N): H 8.545 8.545 8.358 0.187 RESID 79 (E): N 121.696 121.696 123.358 -1.662 RESID 79 (E): HA 4.459 4.459 4.113 0.346 RESID 79 (E): CA 56.747 56.747 57.157 -0.410 RESID 79 (E): CB 30.605 30.605 29.654 0.951 RESID 79 (E): H 8.681 8.681 8.526 0.155 RESID 80 (V): N 123.885 123.885 125.943 -2.058 RESID 80 (V): HA 4.238 4.238 4.279 -0.041 RESID 80 (V): CA 61.531 61.531 61.022 0.509 RESID 80 (V): CB 33.500 33.500 34.525 -1.025 RESID 80 (V): H 8.551 8.551 7.880 0.671 RESID 81 (V): N 126.595 126.595 126.753 -0.158 RESID 81 (V): HA 4.419 4.419 4.338 0.081 RESID 81 (V): CA 59.529 59.529 59.727 -0.199 RESID 81 (V): CB 32.822 32.822 31.874 0.948 RESID 81 (V): H 8.397 8.397 8.294 0.103 RESID 82 (P): HA 4.421 4.421 4.503 -0.082 RESID 82 (P): CA 62.661 62.661 62.726 -0.065 RESID 82 (P): CB 32.336 32.336 29.552 2.784 RESID 83 (K): N 121.854 121.854 121.023 0.831 RESID 83 (K): HA 4.562 4.562 4.739 -0.177 RESID 83 (K): CA 53.596 53.596 53.022 0.574 RESID 83 (K): CB 32.408 32.408 32.670 -0.262 RESID 83 (K): H 8.309 8.309 8.038 0.271 RESID 84 (P): HA 4.303 4.303 4.616 -0.313 RESID 84 (P): CA 62.543 62.543 62.676 -0.133 RESID 84 (P): CB 32.729 32.729 32.402 0.327 RESID 85 (Q): N 121.286 121.286 121.674 -0.388 RESID 85 (Q): HA 4.143 4.143 4.307 -0.164 RESID 85 (Q): CA 56.055 56.055 55.336 0.719 RESID 85 (Q): CB 29.738 29.738 29.748 -0.010 RESID 85 (Q): H 8.461 8.461 8.435 0.026 RESID 86 (R): N 120.981 120.981 122.287 -1.306 RESID 86 (R): HA 5.167 5.167 4.975 0.192 RESID 86 (R): CA 54.514 54.514 55.044 -0.530 RESID 86 (R): CB 33.327 33.327 32.159 1.168 RESID 86 (R): H 8.247 8.247 8.283 -0.036 RESID 87 (H): N 120.562 120.562 125.558 -4.996 RESID 87 (H): HA 4.724 4.724 5.120 -0.396 RESID 87 (H): CA 54.106 54.106 54.954 -0.848 RESID 87 (H): CB 33.449 33.449 31.928 1.520 RESID 87 (H): H 8.613 8.613 8.910 -0.297 RESID 88 (M): N 126.389 126.389 119.402 6.987 RESID 88 (M): HA 5.284 5.284 5.053 0.231 RESID 88 (M): CA 54.720 54.720 54.034 0.686 RESID 88 (M): CB 36.014 36.014 35.758 0.256 RESID 88 (M): H 8.732 8.732 8.770 -0.038 RESID 89 (F): N 122.260 122.260 115.939 6.321 RESID 89 (F): HA 5.192 5.192 4.621 0.571 RESID 89 (F): CA 56.246 56.246 55.096 1.150 RESID 89 (F): CB 44.171 44.171 40.694 3.477 RESID 89 (F): H 9.005 9.005 8.829 0.176 RESID 90 (S): N 115.889 115.889 115.797 0.092 RESID 90 (S): HA 5.637 5.637 4.459 1.178 RESID 90 (S): CA 56.750 56.750 58.477 -1.727 RESID 90 (S): CB 64.977 64.977 64.025 0.952 RESID 90 (S): H 8.652 8.652 8.432 0.220 RESID 91 (F): N 120.746 120.746 119.004 1.742 RESID 91 (F): HA 4.879 4.879 4.707 0.172 RESID 91 (F): CA 57.418 57.418 58.124 -0.706 RESID 91 (F): CB 43.524 43.524 43.885 -0.361 RESID 91 (F): H 8.970 8.970 7.846 1.124 RESID 92 (N): N 115.909 115.909 117.807 -1.898 RESID 92 (N): HA 5.091 5.091 4.993 0.098 RESID 92 (N): CA 52.517 52.517 52.723 -0.206 RESID 92 (N): CB 39.934 39.934 40.673 -0.739 RESID 92 (N): H 9.113 9.113 9.131 -0.018 RESID 93 (N): N 118.503 118.503 118.190 0.313 RESID 93 (N): HA 4.900 4.900 4.948 -0.048 RESID 93 (N): CA 53.078 53.078 53.330 -0.252 RESID 93 (N): CB 41.874 41.874 41.138 0.736 RESID 93 (N): H 7.266 7.266 8.248 -0.982 RESID 94 (R): N 130.177 130.177 126.005 4.172 RESID 94 (R): HA 3.857 3.857 4.009 -0.152 RESID 94 (R): CA 59.154 59.154 59.916 -0.762 RESID 94 (R): CB 30.101 30.101 30.214 -0.113 RESID 94 (R): H 9.309 9.309 8.890 0.419 RESID 95 (T): N 115.564 115.564 112.984 2.580 RESID 95 (T): HA 4.008 4.008 4.100 -0.092 RESID 95 (T): CA 66.418 66.418 65.904 0.514 RESID 95 (T): CB 67.841 67.841 68.760 -0.919 RESID 95 (T): H 7.970 7.970 7.923 0.047 RESID 96 (V): N 121.776 121.776 120.883 0.893 RESID 96 (V): HA 3.777 3.777 3.704 0.073 RESID 96 (V): CA 66.018 66.018 65.418 0.600 RESID 96 (V): CB 32.273 32.273 31.529 0.744 RESID 96 (V): H 7.585 7.585 7.611 -0.026 RESID 97 (M): N 117.500 117.500 118.222 -0.722 RESID 97 (M): HA 2.353 2.353 3.406 -1.053 RESID 97 (M): CA 59.703 59.703 58.642 1.060 RESID 97 (M): CB 32.302 32.302 31.616 0.686 RESID 97 (M): H 7.324 7.324 8.402 -1.078 RESID 98 (D): N 118.161 118.161 119.167 -1.006 RESID 98 (D): HA 4.281 4.281 4.502 -0.221 RESID 98 (D): CA 57.434 57.434 56.729 0.705 RESID 98 (D): CB 39.964 39.964 40.183 -0.219 RESID 98 (D): H 8.705 8.705 7.695 1.010 RESID 99 (N): N 120.218 120.218 119.326 0.892 RESID 99 (N): HA 4.451 4.451 4.486 -0.035 RESID 99 (N): CA 55.838 55.838 56.557 -0.719 RESID 99 (N): CB 38.401 38.401 38.316 0.085 RESID 99 (N): H 8.094 8.094 7.581 0.513 RESID 100 (I): N 121.139 121.139 119.289 1.850 RESID 100 (I): HA 3.635 3.635 3.799 -0.164 RESID 100 (I): CA 62.888 62.888 63.452 -0.564 RESID 100 (I): CB 35.731 35.731 37.163 -1.432 RESID 100 (I): H 8.035 8.035 7.698 0.337 RESID 101 (K): N 120.778 120.778 121.189 -0.411 RESID 101 (K): HA 3.642 3.642 4.019 -0.377 RESID 101 (K): CA 60.381 60.381 60.062 0.319 RESID 101 (K): CB 32.801 32.801 32.517 0.284 RESID 101 (K): H 8.911 8.911 7.390 1.521 RESID 102 (M): N 116.806 116.806 115.943 0.863 RESID 102 (M): HA 4.183 4.183 4.233 -0.050 RESID 102 (M): CA 58.598 58.598 58.661 -0.063 RESID 102 (M): CB 32.203 32.203 31.849 0.354 RESID 102 (M): H 8.043 8.043 8.606 -0.563 RESID 103 (T): N 117.934 117.934 116.717 1.217 RESID 103 (T): HA 3.851 3.851 4.106 -0.255 RESID 103 (T): CA 66.460 66.460 67.023 -0.563 RESID 103 (T): CB 68.233 68.233 68.687 -0.454 RESID 103 (T): H 7.683 7.683 7.348 0.335 RESID 104 (L): N 119.371 119.371 122.401 -3.030 RESID 104 (L): HA 3.872 3.872 3.987 -0.115 RESID 104 (L): CA 58.007 58.007 58.013 -0.006 RESID 104 (L): CB 42.997 42.997 41.957 1.040 RESID 104 (L): H 8.542 8.542 8.149 0.393 RESID 105 (Q): N 118.153 118.153 117.680 0.473 RESID 105 (Q): HA 3.907 3.907 3.858 0.049 RESID 105 (Q): CA 59.305 59.305 58.792 0.513 RESID 105 (Q): CB 28.375 28.375 27.862 0.513 RESID 105 (Q): H 8.726 8.726 8.731 -0.005 RESID 106 (Q): N 118.162 118.162 119.040 -0.878 RESID 106 (Q): HA 4.052 4.052 4.072 -0.020 RESID 106 (Q): CA 58.747 58.747 58.778 -0.031 RESID 106 (Q): CB 28.417 28.417 28.560 -0.143 RESID 106 (Q): H 7.588 7.588 7.879 -0.291 RESID 107 (I): N 120.255 120.255 120.194 0.061 RESID 107 (I): HA 3.461 3.461 3.446 0.015 RESID 107 (I): CA 65.536 65.536 64.454 1.082 RESID 107 (I): CB 39.172 39.172 37.655 1.517 RESID 107 (I): H 7.816 7.816 7.127 0.689 RESID 108 (I): N 117.519 117.519 119.492 -1.973 RESID 108 (I): HA 3.789 3.789 3.662 0.127 RESID 108 (I): CA 65.619 65.619 65.191 0.428 RESID 108 (I): CB 38.319 38.319 38.005 0.314 RESID 108 (I): H 8.727 8.727 8.078 0.649 RESID 109 (S): N 114.275 114.275 114.202 0.073 RESID 109 (S): HA 4.204 4.204 3.942 0.262 RESID 109 (S): CA 61.715 61.715 61.932 -0.217 RESID 109 (S): CB 62.696 62.696 63.252 -0.556 RESID 109 (S): H 7.836 7.836 7.953 -0.117 RESID 110 (R): N 121.119 121.119 120.730 0.389 RESID 110 (R): HA 4.114 4.114 3.988 0.126 RESID 110 (R): CA 58.274 58.274 59.300 -1.026 RESID 110 (R): CB 29.794 29.794 30.334 -0.540 RESID 110 (R): H 7.552 7.552 7.433 0.119 RESID 111 (Y): N 117.159 117.159 113.161 3.998 RESID 111 (Y): HA 4.771 4.771 4.611 0.160 RESID 111 (Y): CA 57.679 57.679 56.503 1.176 RESID 111 (Y): CB 37.584 37.584 36.824 0.760 RESID 111 (Y): H 7.455 7.455 7.312 0.143 RESID 112 (K): N 121.022 121.022 119.511 1.511 RESID 112 (K): HA 4.350 4.350 4.294 0.056 RESID 112 (K): CA 57.422 57.422 58.065 -0.643 RESID 112 (K): CB 32.969 32.969 32.980 -0.011 RESID 112 (K): H 7.767 7.767 7.345 0.422 RESID 113 (D): N 120.691 120.691 118.258 2.433 RESID 113 (D): HA 4.622 4.622 4.555 0.067 RESID 113 (D): CA 54.316 54.316 56.169 -1.853 RESID 113 (D): CB 41.040 41.040 41.200 -0.160 RESID 113 (D): H 8.284 8.284 7.704 0.580 RESID 114 (A): N 123.637 123.637 121.923 1.714 RESID 114 (A): HA 4.341 4.341 4.115 0.226 RESID 114 (A): CA 52.958 52.958 53.171 -0.213 RESID 114 (A): CB 18.898 18.898 18.997 -0.098 RESID 114 (A): H 8.025 8.025 7.893 0.132 N HA C CA CB H RESID 4 (S): -3.729 -0.011 ----- -0.364 -0.500 -0.082 RESID 5 (G): -1.676 ----- ----- 0.161 ----- -0.211 RESID 6 (A): 0.251 0.526 ----- 0.308 0.467 -0.227 RESID 7 (A): -6.980 -0.126 ----- 2.024 1.423 0.112 RESID 8 (I): 1.562 -0.085 ----- -0.692 1.794 1.105 RESID 9 (F): 2.193 -0.274 ----- -0.043 -1.179 0.505 RESID 10 (E): 1.909 -0.856 ----- -0.887 -1.130 -0.705 RESID 11 (K): -7.283 -0.543 ----- 1.307 -0.503 -0.642 RESID 12 (V): 3.982 0.090 ----- 0.913 -1.161 0.294 RESID 13 (S): 1.135 0.032 ----- 0.891 0.385 0.041 RESID 14 (G): 2.414 ----- ----- 1.383 ----- 0.037 RESID 15 (I): 3.997 0.234 ----- 0.810 1.994 -0.422 RESID 16 (I): 2.015 -0.266 ----- 0.428 0.117 0.572 RESID 17 (A): -1.766 -0.218 ----- 0.694 0.131 -0.337 RESID 18 (I): -2.422 -0.139 ----- 0.051 0.166 0.603 RESID 19 (N): 2.451 0.045 ----- -1.264 -1.280 0.426 RESID 20 (E): -0.904 0.178 ----- -0.775 0.966 0.225 RESID 21 (D): 2.372 -0.087 ----- -0.214 -0.617 0.387 RESID 22 (V): -5.607 0.030 ----- -1.869 0.035 -0.837 RESID 23 (S): -8.208 0.494 ----- -8.717 3.103 -0.703 RESID 24 (P): ----- 0.698 ----- -0.608 2.973 ----- RESID 25 (A): 1.520 0.386 ----- -0.453 2.077 0.579 RESID 26 (E): -1.459 0.402 ----- -1.714 -0.314 -0.214 RESID 27 (L): -1.131 0.081 ----- -0.005 1.223 0.493 RESID 28 (T): -1.895 0.483 ----- -1.299 1.408 0.042 RESID 29 (W): 1.609 -0.029 ----- -0.292 -0.181 0.811 RESID 30 (R): -0.482 0.313 ----- -0.302 1.032 -1.066 RESID 31 (S): -1.240 -0.003 ----- -0.985 0.855 0.284 RESID 32 (T): 4.268 -0.100 ----- 1.346 -0.554 -0.344 RESID 33 (D): -2.512 -0.202 ----- 0.498 0.048 -0.088 RESID 34 (G): -0.663 ----- ----- 0.955 ----- 0.516 RESID 35 (D): -0.990 -0.183 ----- 0.915 0.217 -0.203 RESID 36 (K): -0.918 0.130 ----- 0.003 1.637 -0.246 RESID 37 (V): -3.600 0.529 ----- -0.363 1.215 -0.023 RESID 38 (H): -1.996 0.023 ----- 1.047 0.276 0.708 RESID 39 (T): 5.458 0.229 ----- 0.467 0.774 0.667 RESID 40 (V): -0.893 -0.465 ----- 0.969 -0.317 0.793 RESID 41 (V): 1.696 0.030 ----- 0.858 -1.808 0.485 RESID 42 (L): 1.129 -0.218 ----- 1.434 -0.634 0.301 RESID 43 (S): -5.486 -0.350 ----- -2.565 -1.627 -1.217 RESID 44 (T): -3.944 0.476 ----- -2.450 1.176 -0.061 RESID 45 (I): -1.178 0.156 ----- -4.383 -1.562 -0.414 RESID 46 (D): -0.016 -0.054 ----- 0.242 0.794 0.590 RESID 47 (K): -5.685 -0.004 ----- -0.497 1.039 0.032 RESID 48 (L): 1.395 0.555 ----- -0.963 1.462 0.390 RESID 49 (Q): 3.252 0.364 ----- -1.802 -0.920 0.861 RESID 50 (A): -0.206 1.095 ----- -1.185 1.380 0.558 RESID 51 (T): -0.690 -0.239 ----- -0.401 -0.793 0.047 RESID 52 (P): ----- 0.179 ----- -0.025 0.355 ----- RESID 53 (A): ----- -0.054 ----- 0.682 -0.774 ----- RESID 54 (S): -5.531 -0.025 ----- -0.581 0.040 -0.285 RESID 55 (S): -1.753 0.082 ----- -1.672 0.006 0.052 RESID 56 (E): 2.714 0.070 ----- -0.474 -0.588 0.302 RESID 57 (K): 0.823 -0.142 ----- 0.350 0.893 0.266 RESID 58 (M): -3.257 -0.270 ----- -0.244 1.615 0.029 RESID 59 (M): -2.583 1.028 ----- -0.104 1.783 -0.601 RESID 60 (L): -1.706 1.007 ----- -0.228 1.545 0.897 RESID 61 (R): 0.268 0.207 ----- -0.267 0.827 -2.567 RESID 62 (L): 5.817 0.194 ----- 1.404 -1.437 -0.030 RESID 63 (I): 1.806 -0.023 ----- 1.091 1.357 0.495 RESID 64 (G): -0.263 ----- ----- 0.632 ----- 0.278 RESID 65 (K): 1.441 -0.179 ----- 0.344 -0.112 0.385 RESID 66 (V): 6.709 -0.456 ----- 1.353 0.185 0.494 RESID 67 (D): 2.844 0.013 ----- -1.170 -1.025 -0.016 RESID 68 (E): 1.545 -0.422 ----- 1.477 0.028 0.111 RESID 69 (S): 3.721 -0.316 ----- 1.650 -0.514 0.394 RESID 70 (K): -0.005 0.010 ----- -0.983 -1.049 -0.259 RESID 71 (K): 3.537 0.497 ----- -0.673 0.763 -0.636 RESID 72 (R): 5.941 0.501 ----- -2.072 2.295 -0.075 RESID 73 (K): 0.624 0.290 ----- -0.070 2.262 -0.002 RESID 74 (D): -2.308 0.113 ----- -0.401 -1.603 0.393 RESID 75 (N): -1.443 0.147 ----- 1.132 -0.137 -0.068 RESID 76 (E): -0.070 0.454 ----- -2.157 0.938 -0.688 RESID 77 (G): -2.803 ----- ----- -0.180 ----- -0.229 RESID 78 (N): 0.015 0.055 ----- -0.245 -2.768 0.187 RESID 79 (E): -1.662 0.346 ----- -0.410 0.951 0.155 RESID 80 (V): -2.058 -0.041 ----- 0.509 -1.025 0.671 RESID 81 (V): -0.158 0.081 ----- -0.199 0.948 0.103 RESID 82 (P): ----- -0.082 ----- -0.065 2.784 ----- RESID 83 (K): 0.831 -0.177 ----- 0.574 -0.262 0.271 RESID 84 (P): ----- -0.313 ----- -0.133 0.327 ----- RESID 85 (Q): -0.388 -0.164 ----- 0.719 -0.010 0.026 RESID 86 (R): -1.306 0.192 ----- -0.530 1.168 -0.036 RESID 87 (H): -4.996 -0.396 ----- -0.848 1.520 -0.297 RESID 88 (M): 6.987 0.231 ----- 0.686 0.256 -0.038 RESID 89 (F): 6.321 0.571 ----- 1.150 3.477 0.176 RESID 90 (S): 0.092 1.178 ----- -1.727 0.952 0.220 RESID 91 (F): 1.742 0.172 ----- -0.706 -0.361 1.124 RESID 92 (N): -1.898 0.098 ----- -0.206 -0.739 -0.018 RESID 93 (N): 0.313 -0.048 ----- -0.252 0.736 -0.982 RESID 94 (R): 4.172 -0.152 ----- -0.762 -0.113 0.419 RESID 95 (T): 2.580 -0.092 ----- 0.514 -0.919 0.047 RESID 96 (V): 0.893 0.073 ----- 0.600 0.744 -0.026 RESID 97 (M): -0.722 -1.053 ----- 1.060 0.686 -1.078 RESID 98 (D): -1.006 -0.221 ----- 0.705 -0.219 1.010 RESID 99 (N): 0.892 -0.035 ----- -0.719 0.085 0.513 RESID 100 (I): 1.850 -0.164 ----- -0.564 -1.432 0.337 RESID 101 (K): -0.411 -0.377 ----- 0.319 0.284 1.521 RESID 102 (M): 0.863 -0.050 ----- -0.063 0.354 -0.563 RESID 103 (T): 1.217 -0.255 ----- -0.563 -0.454 0.335 RESID 104 (L): -3.030 -0.115 ----- -0.006 1.040 0.393 RESID 105 (Q): 0.473 0.049 ----- 0.513 0.513 -0.005 RESID 106 (Q): -0.878 -0.020 ----- -0.031 -0.143 -0.291 RESID 107 (I): 0.061 0.015 ----- 1.082 1.517 0.689 RESID 108 (I): -1.973 0.127 ----- 0.428 0.314 0.649 RESID 109 (S): 0.073 0.262 ----- -0.217 -0.556 -0.117 RESID 110 (R): 0.389 0.126 ----- -1.026 -0.540 0.119 RESID 111 (Y): 3.998 0.160 ----- 1.176 0.760 0.143 RESID 112 (K): 1.511 0.056 ----- -0.643 -0.011 0.422 RESID 113 (D): 2.433 0.067 ----- -1.853 -0.160 0.580 RESID 114 (A): 1.714 0.226 ----- -0.213 -0.098 0.132 DATA CS_STAT_INFO N RMS: 2.939 ppm Count: 106 Average Difference: -0.057 +/- 2.952 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 117 Average Difference: -0.042 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 112 Average Difference: 0.171 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.203 ppm Count: 107 Average Difference: -0.331 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 106 Average Difference: -0.093 +/- 0.557 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.771 -0.100 RESID 3 (H): CA 56.018 56.018 55.488 0.530 RESID 3 (H): CB 31.012 31.012 28.907 2.105 RESID 4 (S): N 113.582 113.582 116.703 -3.121 RESID 4 (S): HA 5.476 5.476 4.952 0.524 RESID 4 (S): CA 56.911 56.911 57.990 -1.079 RESID 4 (S): CB 66.007 66.007 66.073 -0.066 RESID 4 (S): H 7.846 7.846 7.705 0.141 RESID 5 (G): N 106.287 106.287 106.101 0.186 RESID 5 (G): CA 45.598 45.598 45.424 0.174 RESID 5 (G): H 8.370 8.370 8.241 0.129 RESID 6 (A): N 125.234 125.234 124.058 1.176 RESID 6 (A): HA 4.944 4.944 4.368 0.576 RESID 6 (A): CA 52.724 52.724 52.500 0.224 RESID 6 (A): CB 19.191 19.191 18.718 0.473 RESID 6 (A): H 8.641 8.641 8.528 0.113 RESID 7 (A): N 120.006 120.006 127.006 -7.000 RESID 7 (A): HA 4.646 4.646 4.430 0.216 RESID 7 (A): CA 51.586 51.586 49.754 1.832 RESID 7 (A): CB 23.812 23.812 21.743 2.069 RESID 7 (A): H 8.383 8.383 8.089 0.294 RESID 8 (I): N 125.510 125.510 123.303 2.207 RESID 8 (I): HA 4.983 4.983 5.206 -0.223 RESID 8 (I): CA 60.045 60.045 60.506 -0.461 RESID 8 (I): CB 39.721 39.721 38.874 0.847 RESID 8 (I): H 9.350 9.350 8.468 0.882 RESID 9 (F): N 129.603 129.603 127.838 1.765 RESID 9 (F): HA 4.285 4.285 4.577 -0.292 RESID 9 (F): CA 56.230 56.230 55.672 0.558 RESID 9 (F): CB 39.649 39.649 41.127 -1.478 RESID 9 (F): H 8.451 8.451 7.756 0.695 RESID 10 (E): N 126.293 126.293 123.592 2.701 RESID 10 (E): HA 3.170 3.170 3.546 -0.376 RESID 10 (E): CA 56.764 56.764 57.127 -0.363 RESID 10 (E): CB 26.641 26.641 27.233 -0.592 RESID 10 (E): H 8.689 8.689 8.293 0.396 RESID 11 (K): N 104.794 104.794 114.839 -10.045 RESID 11 (K): HA 3.397 3.397 3.998 -0.601 RESID 11 (K): CA 58.589 58.589 56.798 1.790 RESID 11 (K): CB 30.213 30.213 31.143 -0.930 RESID 11 (K): H 7.878 7.878 8.445 -0.567 RESID 12 (V): N 123.788 123.788 120.413 3.375 RESID 12 (V): HA 4.410 4.410 4.295 0.115 RESID 12 (V): CA 61.803 61.803 60.909 0.894 RESID 12 (V): CB 34.310 34.310 35.005 -0.695 RESID 12 (V): H 7.923 7.923 7.492 0.431 RESID 13 (S): N 121.865 121.865 121.959 -0.094 RESID 13 (S): HA 4.618 4.618 4.554 0.064 RESID 13 (S): CA 59.724 59.724 59.487 0.237 RESID 13 (S): CB 63.709 63.709 63.141 0.568 RESID 13 (S): H 8.880 8.880 8.976 -0.096 RESID 14 (G): N 113.235 113.235 112.197 1.038 RESID 14 (G): CA 46.397 46.397 45.145 1.252 RESID 14 (G): H 8.283 8.283 8.149 0.134 RESID 15 (I): N 123.254 123.254 119.286 3.968 RESID 15 (I): HA 4.807 4.807 4.555 0.252 RESID 15 (I): CA 59.373 59.373 58.552 0.821 RESID 15 (I): CB 41.731 41.731 39.677 2.054 RESID 15 (I): H 8.305 8.305 8.356 -0.051 RESID 16 (I): N 128.582 128.582 126.304 2.278 RESID 16 (I): HA 4.966 4.966 4.984 -0.018 RESID 16 (I): CA 59.827 59.827 59.263 0.564 RESID 16 (I): CB 41.896 41.896 41.633 0.263 RESID 16 (I): H 9.425 9.425 8.884 0.541 RESID 17 (A): N 128.450 128.450 130.621 -2.171 RESID 17 (A): HA 5.092 5.092 5.145 -0.053 RESID 17 (A): CA 51.225 51.225 50.416 0.809 RESID 17 (A): CB 22.309 22.309 21.699 0.610 RESID 17 (A): H 8.969 8.969 9.272 -0.303 RESID 18 (I): N 122.347 122.347 125.457 -3.110 RESID 18 (I): HA 4.573 4.573 4.488 0.085 RESID 18 (I): CA 60.692 60.692 60.816 -0.123 RESID 18 (I): CB 39.160 39.160 38.995 0.165 RESID 18 (I): H 8.663 8.663 8.100 0.563 RESID 19 (N): N 128.337 128.337 126.234 2.103 RESID 19 (N): HA 5.065 5.065 4.791 0.274 RESID 19 (N): CA 51.685 51.685 52.870 -1.185 RESID 19 (N): CB 39.666 39.666 39.700 -0.035 RESID 19 (N): H 9.375 9.375 9.017 0.358 RESID 20 (E): N 121.680 121.680 123.814 -2.134 RESID 20 (E): HA 4.692 4.692 4.434 0.258 RESID 20 (E): CA 55.920 55.920 56.639 -0.719 RESID 20 (E): CB 30.883 30.883 29.819 1.064 RESID 20 (E): H 9.037 9.037 8.518 0.519 RESID 21 (D): N 121.002 121.002 118.743 2.259 RESID 21 (D): HA 4.608 4.608 4.632 -0.024 RESID 21 (D): CA 55.496 55.496 55.044 0.452 RESID 21 (D): CB 40.690 40.690 41.533 -0.843 RESID 21 (D): H 8.715 8.715 8.117 0.598 RESID 22 (V): N 113.093 113.093 119.660 -6.567 RESID 22 (V): HA 4.311 4.311 4.290 0.021 RESID 22 (V): CA 59.108 59.108 60.505 -1.397 RESID 22 (V): CB 34.034 34.034 33.529 0.505 RESID 22 (V): H 6.833 6.833 7.549 -0.716 RESID 23 (S): N 114.961 114.961 121.586 -6.625 RESID 23 (S): HA 4.730 4.730 4.370 0.360 RESID 23 (S): CA 53.648 53.648 61.155 -7.507 RESID 23 (S): CB 64.924 64.924 62.462 2.463 RESID 23 (S): H 8.044 8.044 8.703 -0.659 RESID 24 (P): HA 4.756 4.756 4.395 0.361 RESID 24 (P): CA 62.854 62.854 62.424 0.430 RESID 24 (P): CB 34.798 34.798 30.276 4.522 RESID 25 (A): N 120.374 120.374 127.169 -6.795 RESID 25 (A): HA 4.504 4.504 4.301 0.203 RESID 25 (A): CA 52.535 52.535 52.925 -0.390 RESID 25 (A): CB 20.714 20.714 19.698 1.016 RESID 25 (A): H 7.955 7.955 8.180 -0.225 RESID 26 (E): N 115.442 115.442 123.122 -7.680 RESID 26 (E): HA 5.034 5.034 4.767 0.267 RESID 26 (E): CA 54.061 54.061 54.567 -0.506 RESID 26 (E): CB 34.528 34.528 34.454 0.074 RESID 26 (E): H 7.847 7.847 8.174 -0.327 RESID 27 (L): N 124.501 124.501 126.644 -2.143 RESID 27 (L): HA 5.021 5.021 4.956 0.065 RESID 27 (L): CA 53.585 53.585 53.717 -0.132 RESID 27 (L): CB 45.727 45.727 44.922 0.805 RESID 27 (L): H 8.878 8.878 9.265 -0.387 RESID 28 (T): N 121.690 121.690 123.965 -2.275 RESID 28 (T): HA 5.200 5.200 4.762 0.438 RESID 28 (T): CA 61.259 61.259 62.565 -1.306 RESID 28 (T): CB 71.693 71.693 70.615 1.078 RESID 28 (T): H 9.264 9.264 9.125 0.139 RESID 29 (W): N 129.692 129.692 127.572 2.120 RESID 29 (W): HA 5.417 5.417 5.372 0.045 RESID 29 (W): CA 55.805 55.805 56.252 -0.447 RESID 29 (W): CB 32.181 32.181 33.122 -0.941 RESID 29 (W): H 9.429 9.429 9.039 0.390 RESID 30 (R): N 126.426 126.426 126.810 -0.384 RESID 30 (R): HA 4.813 4.813 4.555 0.258 RESID 30 (R): CA 53.349 53.349 53.089 0.260 RESID 30 (R): CB 33.832 33.832 33.477 0.355 RESID 30 (R): H 7.602 7.602 8.735 -1.133 RESID 31 (S): N 118.496 118.496 117.346 1.150 RESID 31 (S): HA 4.108 4.108 4.038 0.070 RESID 31 (S): CA 57.777 57.777 58.846 -1.069 RESID 31 (S): CB 64.221 64.221 63.505 0.716 RESID 31 (S): H 8.089 8.089 8.054 0.035 RESID 32 (T): N 119.210 119.210 116.884 2.326 RESID 32 (T): HA 3.855 3.855 4.115 -0.260 RESID 32 (T): CA 66.281 66.281 65.070 1.211 RESID 32 (T): CB 68.554 68.554 69.218 -0.664 RESID 32 (T): H 8.542 8.542 9.023 -0.481 RESID 33 (D): N 117.365 117.365 118.146 -0.781 RESID 33 (D): HA 4.614 4.614 4.751 -0.137 RESID 33 (D): CA 54.460 54.460 54.177 0.283 RESID 33 (D): CB 41.103 41.103 41.715 -0.612 RESID 33 (D): H 8.220 8.220 8.319 -0.099 RESID 34 (G): N 107.685 107.685 109.358 -1.673 RESID 34 (G): CA 45.622 45.622 44.911 0.711 RESID 34 (G): H 8.254 8.254 8.084 0.170 RESID 35 (D): N 118.050 118.050 119.613 -1.563 RESID 35 (D): HA 4.509 4.509 4.672 -0.163 RESID 35 (D): CA 54.826 54.826 54.110 0.716 RESID 35 (D): CB 41.168 41.168 41.957 -0.789 RESID 35 (D): H 8.257 8.257 8.400 -0.143 RESID 36 (K): N 120.447 120.447 121.169 -0.722 RESID 36 (K): HA 4.813 4.813 4.629 0.184 RESID 36 (K): CA 55.533 55.533 55.771 -0.238 RESID 36 (K): CB 35.789 35.789 34.362 1.427 RESID 36 (K): H 7.757 7.757 7.615 0.142 RESID 37 (V): N 121.785 121.785 125.101 -3.316 RESID 37 (V): HA 5.272 5.272 4.661 0.611 RESID 37 (V): CA 60.276 60.276 60.461 -0.185 RESID 37 (V): CB 35.955 35.955 33.747 2.208 RESID 37 (V): H 8.535 8.535 8.457 0.078 RESID 38 (H): N 126.415 126.415 127.990 -1.575 RESID 38 (H): HA 5.047 5.047 5.059 -0.012 RESID 38 (H): CA 56.077 56.077 54.783 1.294 RESID 38 (H): CB 34.269 34.269 33.852 0.417 RESID 38 (H): H 9.656 9.656 9.135 0.521 RESID 39 (T): N 124.285 124.285 119.884 4.401 RESID 39 (T): HA 5.138 5.138 5.207 -0.069 RESID 39 (T): CA 61.509 61.509 61.329 0.180 RESID 39 (T): CB 71.004 71.004 70.960 0.044 RESID 39 (T): H 8.349 8.349 8.235 0.114 RESID 40 (V): N 126.093 126.093 121.784 4.309 RESID 40 (V): HA 3.906 3.906 4.760 -0.854 RESID 40 (V): CA 60.445 60.445 59.456 0.988 RESID 40 (V): CB 34.403 34.403 34.621 -0.218 RESID 40 (V): H 9.368 9.368 9.418 -0.050 RESID 41 (V): N 130.582 130.582 125.273 5.309 RESID 41 (V): HA 3.973 3.973 3.982 -0.009 RESID 41 (V): CA 63.777 63.777 62.771 1.006 RESID 41 (V): CB 30.955 30.955 32.740 -1.785 RESID 41 (V): H 9.031 9.031 8.684 0.347 RESID 42 (L): N 130.805 130.805 129.098 1.707 RESID 42 (L): HA 3.933 3.933 4.277 -0.344 RESID 42 (L): CA 58.672 58.672 57.304 1.367 RESID 42 (L): CB 40.971 40.971 41.688 -0.717 RESID 42 (L): H 9.178 9.178 9.028 0.150 RESID 43 (S): N 109.190 109.190 114.311 -5.121 RESID 43 (S): HA 3.913 3.913 4.186 -0.273 RESID 43 (S): CA 59.401 59.401 61.566 -2.165 RESID 43 (S): CB 61.407 61.407 62.428 -1.020 RESID 43 (S): H 6.954 6.954 7.823 -0.869 RESID 44 (T): N 110.305 110.305 115.077 -4.772 RESID 44 (T): HA 4.508 4.508 4.208 0.300 RESID 44 (T): CA 62.173 62.173 63.506 -1.333 RESID 44 (T): CB 69.990 69.990 69.129 0.861 RESID 44 (T): H 7.640 7.640 7.409 0.231 RESID 45 (I): N 120.886 120.886 120.715 0.171 RESID 45 (I): HA 4.307 4.307 3.808 0.499 RESID 45 (I): CA 57.892 57.892 62.401 -4.509 RESID 45 (I): CB 36.526 36.526 37.229 -0.703 RESID 45 (I): H 7.100 7.100 7.659 -0.559 RESID 46 (D): N 126.383 126.383 123.374 3.009 RESID 46 (D): HA 4.690 4.690 4.746 -0.056 RESID 46 (D): CA 54.787 54.787 54.824 -0.037 RESID 46 (D): CB 44.737 44.737 44.446 0.291 RESID 46 (D): H 9.315 9.315 8.647 0.668 RESID 47 (K): N 112.478 112.478 118.986 -6.508 RESID 47 (K): HA 4.720 4.720 4.706 0.014 RESID 47 (K): CA 54.531 54.531 54.708 -0.177 RESID 47 (K): CB 36.758 36.758 34.893 1.865 RESID 47 (K): H 7.534 7.534 7.924 -0.390 RESID 48 (L): N 123.049 123.049 126.461 -3.412 RESID 48 (L): HA 5.150 5.150 4.766 0.384 RESID 48 (L): CA 53.196 53.196 54.331 -1.135 RESID 48 (L): CB 44.860 44.860 43.681 1.179 RESID 48 (L): H 8.743 8.743 8.611 0.132 RESID 49 (Q): N 123.258 123.258 124.177 -0.919 RESID 49 (Q): HA 5.004 5.004 4.705 0.299 RESID 49 (Q): CA 53.594 53.594 53.575 0.019 RESID 49 (Q): CB 33.068 33.068 33.313 -0.245 RESID 49 (Q): H 9.240 9.240 8.823 0.417 RESID 50 (A): N 123.940 123.940 123.143 0.797 RESID 50 (A): HA 5.712 5.712 4.892 0.820 RESID 50 (A): CA 50.008 50.008 50.899 -0.891 RESID 50 (A): CB 23.657 23.657 22.051 1.606 RESID 50 (A): H 8.961 8.961 8.110 0.851 RESID 51 (T): N 113.385 113.385 113.393 -0.008 RESID 51 (T): HA 4.400 4.400 4.702 -0.302 RESID 51 (T): CA 59.398 59.398 59.603 -0.205 RESID 51 (T): CB 68.031 68.031 68.517 -0.486 RESID 51 (T): H 8.278 8.278 8.383 -0.105 RESID 52 (P): HA 4.613 4.613 4.428 0.185 RESID 52 (P): CA 62.500 62.500 62.342 0.158 RESID 52 (P): CB 32.600 32.600 32.308 0.292 RESID 53 (A): HA 4.044 4.044 4.231 -0.187 RESID 53 (A): CA 54.894 54.894 53.874 1.020 RESID 53 (A): CB 18.087 18.087 19.024 -0.937 RESID 54 (S): N 106.351 106.351 114.438 -8.087 RESID 54 (S): HA 4.249 4.249 4.424 -0.175 RESID 54 (S): CA 58.090 58.090 59.963 -1.873 RESID 54 (S): CB 63.085 63.085 63.260 -0.175 RESID 54 (S): H 7.652 7.652 8.106 -0.454 RESID 55 (S): N 116.965 116.965 116.528 0.437 RESID 55 (S): HA 4.481 4.481 4.584 -0.103 RESID 55 (S): CA 57.450 57.450 58.789 -1.339 RESID 55 (S): CB 64.152 64.152 64.236 -0.084 RESID 55 (S): H 7.621 7.621 7.573 0.048 RESID 56 (E): N 125.504 125.504 120.913 4.591 RESID 56 (E): HA 4.165 4.165 4.323 -0.158 RESID 56 (E): CA 57.790 57.790 56.334 1.456 RESID 56 (E): CB 29.380 29.380 29.613 -0.233 RESID 56 (E): H 8.900 8.900 8.617 0.283 RESID 57 (K): N 118.852 118.852 119.924 -1.072 RESID 57 (K): HA 4.271 4.271 4.632 -0.361 RESID 57 (K): CA 55.301 55.301 54.929 0.372 RESID 57 (K): CB 33.406 33.406 32.474 0.932 RESID 57 (K): H 8.046 8.046 8.221 -0.175 RESID 58 (M): N 124.569 124.569 122.415 2.154 RESID 58 (M): HA 4.298 4.298 4.393 -0.095 RESID 58 (M): CA 55.097 55.097 56.140 -1.043 RESID 58 (M): CB 34.898 34.898 32.681 2.217 RESID 58 (M): H 8.828 8.828 8.499 0.329 RESID 59 (M): N 120.987 120.987 120.185 0.802 RESID 59 (M): HA 5.770 5.770 4.981 0.789 RESID 59 (M): CA 54.710 54.710 55.059 -0.349 RESID 59 (M): CB 39.417 39.417 38.360 1.057 RESID 59 (M): H 8.373 8.373 8.204 0.169 RESID 60 (L): N 118.365 118.365 120.179 -1.814 RESID 60 (L): HA 5.601 5.601 5.013 0.588 RESID 60 (L): CA 52.986 52.986 54.796 -1.810 RESID 60 (L): CB 47.341 47.341 46.543 0.798 RESID 60 (L): H 9.029 9.029 9.169 -0.140 RESID 61 (R): N 121.269 121.269 123.042 -1.773 RESID 61 (R): HA 5.443 5.443 5.611 -0.168 RESID 61 (R): CA 54.634 54.634 54.011 0.623 RESID 61 (R): CB 34.722 34.722 33.924 0.798 RESID 61 (R): H 6.284 6.284 9.015 -2.731 RESID 62 (L): N 126.662 126.662 121.491 5.171 RESID 62 (L): HA 5.045 5.045 5.165 -0.120 RESID 62 (L): CA 54.249 54.249 53.539 0.709 RESID 62 (L): CB 43.062 43.062 45.629 -2.567 RESID 62 (L): H 9.255 9.255 9.111 0.144 RESID 63 (I): N 123.421 123.421 121.436 1.985 RESID 63 (I): HA 4.605 4.605 4.966 -0.361 RESID 63 (I): CA 59.838 59.838 57.845 1.993 RESID 63 (I): CB 38.721 38.721 36.766 1.956 RESID 63 (I): H 8.938 8.938 8.883 0.055 RESID 64 (G): N 115.528 115.528 115.104 0.424 RESID 64 (G): CA 45.584 45.584 44.845 0.739 RESID 64 (G): H 9.326 9.326 7.917 1.409 RESID 65 (K): N 119.432 119.432 118.770 0.662 RESID 65 (K): HA 4.289 4.289 4.631 -0.342 RESID 65 (K): CA 56.602 56.602 56.265 0.337 RESID 65 (K): CB 34.433 34.433 34.065 0.368 RESID 65 (K): H 8.347 8.347 7.942 0.405 RESID 66 (V): N 122.174 122.174 115.767 6.407 RESID 66 (V): HA 4.082 4.082 4.331 -0.249 RESID 66 (V): CA 62.229 62.229 61.316 0.913 RESID 66 (V): CB 33.298 33.298 33.297 0.001 RESID 66 (V): H 8.627 8.627 8.316 0.311 RESID 67 (D): N 125.488 125.488 125.093 0.395 RESID 67 (D): HA 4.708 4.708 4.853 -0.145 RESID 67 (D): CA 53.107 53.107 53.672 -0.565 RESID 67 (D): CB 40.988 40.988 42.853 -1.865 RESID 67 (D): H 8.450 8.450 8.591 -0.141 RESID 68 (E): N 124.482 124.482 121.335 3.147 RESID 68 (E): HA 4.103 4.103 4.646 -0.543 RESID 68 (E): CA 57.718 57.718 55.854 1.864 RESID 68 (E): CB 29.619 29.619 30.238 -0.619 RESID 68 (E): H 8.748 8.748 8.626 0.122 RESID 69 (S): N 115.608 115.608 121.028 -5.420 RESID 69 (S): HA 4.321 4.321 4.436 -0.115 RESID 69 (S): CA 60.088 60.088 58.524 1.564 RESID 69 (S): CB 63.235 63.235 63.319 -0.084 RESID 69 (S): H 8.488 8.488 8.564 -0.076 RESID 70 (K): N 121.729 121.729 121.485 0.244 RESID 70 (K): HA 4.400 4.400 4.265 0.135 RESID 70 (K): CA 55.358 55.358 57.053 -1.696 RESID 70 (K): CB 32.498 32.498 32.838 -0.340 RESID 70 (K): H 7.698 7.698 8.305 -0.607 RESID 71 (K): N 121.014 121.014 115.812 5.202 RESID 71 (K): HA 4.389 4.389 3.984 0.405 RESID 71 (K): CA 56.609 56.609 57.133 -0.524 RESID 71 (K): CB 33.261 33.261 32.536 0.725 RESID 71 (K): H 7.754 7.754 8.076 -0.323 RESID 72 (R): N 122.136 122.136 119.004 3.132 RESID 72 (R): HA 4.576 4.576 4.379 0.197 RESID 72 (R): CA 55.033 55.033 55.402 -0.369 RESID 72 (R): CB 32.195 32.195 32.929 -0.734 RESID 72 (R): H 8.400 8.400 8.491 -0.091 RESID 73 (K): N 121.365 121.365 119.659 1.706 RESID 73 (K): HA 4.881 4.881 4.592 0.289 RESID 73 (K): CA 55.369 55.369 55.833 -0.464 RESID 73 (K): CB 34.567 34.567 34.266 0.301 RESID 73 (K): H 8.399 8.399 8.393 0.006 RESID 74 (D): N 122.006 122.006 126.391 -4.385 RESID 74 (D): HA 4.640 4.640 4.423 0.217 RESID 74 (D): CA 52.882 52.882 56.700 -3.817 RESID 74 (D): CB 40.407 40.407 41.464 -1.056 RESID 74 (D): H 8.570 8.570 8.917 -0.347 RESID 75 (N): N 116.314 116.314 116.287 0.027 RESID 75 (N): HA 4.541 4.541 4.778 -0.237 RESID 75 (N): CA 54.798 54.798 54.057 0.741 RESID 75 (N): CB 38.242 38.242 40.527 -2.285 RESID 75 (N): H 8.417 8.417 8.474 -0.057 RESID 76 (E): N 119.074 119.074 116.139 2.935 RESID 76 (E): HA 4.372 4.372 4.422 -0.050 RESID 76 (E): CA 56.163 56.163 56.929 -0.767 RESID 76 (E): CB 30.203 30.203 32.054 -1.851 RESID 76 (E): H 8.166 8.166 7.963 0.203 RESID 77 (G): N 107.105 107.105 110.081 -2.976 RESID 77 (G): CA 45.278 45.278 46.428 -1.149 RESID 77 (G): H 8.115 8.115 8.685 -0.570 RESID 78 (N): N 119.847 119.847 115.458 4.389 RESID 78 (N): HA 4.741 4.741 4.702 0.039 RESID 78 (N): CA 52.832 52.832 52.221 0.611 RESID 78 (N): CB 39.118 39.118 39.358 -0.240 RESID 78 (N): H 8.545 8.545 8.191 0.354 RESID 79 (E): N 121.696 121.696 122.547 -0.851 RESID 79 (E): HA 4.459 4.459 4.505 -0.046 RESID 79 (E): CA 56.747 56.747 55.592 1.155 RESID 79 (E): CB 30.605 30.605 28.210 2.395 RESID 79 (E): H 8.681 8.681 8.699 -0.018 RESID 80 (V): N 123.885 123.885 120.515 3.370 RESID 80 (V): HA 4.238 4.238 3.993 0.245 RESID 80 (V): CA 61.531 61.531 63.336 -1.805 RESID 80 (V): CB 33.500 33.500 32.555 0.945 RESID 80 (V): H 8.551 8.551 7.580 0.971 RESID 81 (V): N 126.595 126.595 126.017 0.578 RESID 81 (V): HA 4.419 4.419 4.357 0.062 RESID 81 (V): CA 59.529 59.529 64.000 -4.471 RESID 81 (V): CB 32.822 32.822 31.051 1.771 RESID 81 (V): H 8.397 8.397 8.259 0.138 RESID 82 (P): HA 4.421 4.421 4.600 -0.179 RESID 82 (P): CA 62.661 62.661 63.096 -0.435 RESID 82 (P): CB 32.336 32.336 29.283 3.053 RESID 83 (K): N 121.854 121.854 122.216 -0.362 RESID 83 (K): HA 4.562 4.562 4.600 -0.038 RESID 83 (K): CA 53.596 53.596 52.931 0.665 RESID 83 (K): CB 32.408 32.408 32.315 0.093 RESID 83 (K): H 8.309 8.309 8.368 -0.059 RESID 84 (P): HA 4.303 4.303 4.403 -0.100 RESID 84 (P): CA 62.543 62.543 62.677 -0.134 RESID 84 (P): CB 32.729 32.729 32.100 0.629 RESID 85 (Q): N 121.286 121.286 123.187 -1.901 RESID 85 (Q): HA 4.143 4.143 4.155 -0.012 RESID 85 (Q): CA 56.055 56.055 56.164 -0.109 RESID 85 (Q): CB 29.738 29.738 29.789 -0.051 RESID 85 (Q): H 8.461 8.461 8.478 -0.017 RESID 86 (R): N 120.981 120.981 122.835 -1.854 RESID 86 (R): HA 5.167 5.167 5.030 0.137 RESID 86 (R): CA 54.514 54.514 55.773 -1.259 RESID 86 (R): CB 33.327 33.327 31.838 1.489 RESID 86 (R): H 8.247 8.247 8.204 0.043 RESID 87 (H): N 120.562 120.562 125.851 -5.289 RESID 87 (H): HA 4.724 4.724 4.960 -0.236 RESID 87 (H): CA 54.106 54.106 54.182 -0.076 RESID 87 (H): CB 33.449 33.449 31.259 2.190 RESID 87 (H): H 8.613 8.613 8.656 -0.043 RESID 88 (M): N 126.389 126.389 121.932 4.457 RESID 88 (M): HA 5.284 5.284 4.822 0.462 RESID 88 (M): CA 54.720 54.720 54.659 0.061 RESID 88 (M): CB 36.014 36.014 33.818 2.196 RESID 88 (M): H 8.732 8.732 8.506 0.226 RESID 89 (F): N 122.260 122.260 123.747 -1.487 RESID 89 (F): HA 5.192 5.192 4.970 0.222 RESID 89 (F): CA 56.246 56.246 56.800 -0.554 RESID 89 (F): CB 44.171 44.171 43.003 1.168 RESID 89 (F): H 9.005 9.005 9.341 -0.336 RESID 90 (S): N 115.889 115.889 116.911 -1.022 RESID 90 (S): HA 5.637 5.637 4.882 0.755 RESID 90 (S): CA 56.750 56.750 58.582 -1.832 RESID 90 (S): CB 64.977 64.977 64.046 0.931 RESID 90 (S): H 8.652 8.652 8.790 -0.138 RESID 91 (F): N 120.746 120.746 120.589 0.157 RESID 91 (F): HA 4.879 4.879 4.889 -0.010 RESID 91 (F): CA 57.418 57.418 57.211 0.207 RESID 91 (F): CB 43.524 43.524 43.446 0.078 RESID 91 (F): H 8.970 8.970 8.516 0.454 RESID 92 (N): N 115.909 115.909 116.917 -1.008 RESID 92 (N): HA 5.091 5.091 4.946 0.145 RESID 92 (N): CA 52.517 52.517 53.128 -0.611 RESID 92 (N): CB 39.934 39.934 40.350 -0.416 RESID 92 (N): H 9.113 9.113 8.994 0.119 RESID 93 (N): N 118.503 118.503 116.822 1.681 RESID 93 (N): HA 4.900 4.900 4.953 -0.053 RESID 93 (N): CA 53.078 53.078 52.900 0.178 RESID 93 (N): CB 41.874 41.874 41.235 0.639 RESID 93 (N): H 7.266 7.266 7.933 -0.667 RESID 94 (R): N 130.177 130.177 121.731 8.446 RESID 94 (R): HA 3.857 3.857 4.232 -0.375 RESID 94 (R): CA 59.154 59.154 59.433 -0.279 RESID 94 (R): CB 30.101 30.101 30.351 -0.249 RESID 94 (R): H 9.309 9.309 8.690 0.619 RESID 95 (T): N 115.564 115.564 117.016 -1.452 RESID 95 (T): HA 4.008 4.008 4.142 -0.134 RESID 95 (T): CA 66.418 66.418 65.740 0.677 RESID 95 (T): CB 67.841 67.841 67.878 -0.037 RESID 95 (T): H 7.970 7.970 8.394 -0.424 RESID 96 (V): N 121.776 121.776 121.048 0.728 RESID 96 (V): HA 3.777 3.777 3.900 -0.123 RESID 96 (V): CA 66.018 66.018 66.371 -0.353 RESID 96 (V): CB 32.273 32.273 31.324 0.949 RESID 96 (V): H 7.585 7.585 8.039 -0.454 RESID 97 (M): N 117.500 117.500 120.709 -3.209 RESID 97 (M): HA 2.353 2.353 3.616 -1.263 RESID 97 (M): CA 59.703 59.703 59.196 0.507 RESID 97 (M): CB 32.302 32.302 32.012 0.290 RESID 97 (M): H 7.324 7.324 7.842 -0.518 RESID 98 (D): N 118.161 118.161 119.328 -1.167 RESID 98 (D): HA 4.281 4.281 4.284 -0.003 RESID 98 (D): CA 57.434 57.434 57.908 -0.474 RESID 98 (D): CB 39.964 39.964 40.860 -0.896 RESID 98 (D): H 8.705 8.705 8.118 0.587 RESID 99 (N): N 120.218 120.218 118.447 1.771 RESID 99 (N): HA 4.451 4.451 4.412 0.039 RESID 99 (N): CA 55.838 55.838 56.353 -0.515 RESID 99 (N): CB 38.401 38.401 38.732 -0.331 RESID 99 (N): H 8.094 8.094 7.444 0.650 RESID 100 (I): N 121.139 121.139 120.169 0.970 RESID 100 (I): HA 3.635 3.635 3.800 -0.165 RESID 100 (I): CA 62.888 62.888 64.112 -1.224 RESID 100 (I): CB 35.731 35.731 36.918 -1.187 RESID 100 (I): H 8.035 8.035 7.932 0.103 RESID 101 (K): N 120.778 120.778 120.198 0.580 RESID 101 (K): HA 3.642 3.642 3.823 -0.181 RESID 101 (K): CA 60.381 60.381 60.066 0.315 RESID 101 (K): CB 32.801 32.801 32.396 0.405 RESID 101 (K): H 8.911 8.911 7.684 1.227 RESID 102 (M): N 116.806 116.806 118.370 -1.564 RESID 102 (M): HA 4.183 4.183 4.128 0.055 RESID 102 (M): CA 58.598 58.598 59.180 -0.582 RESID 102 (M): CB 32.203 32.203 32.796 -0.593 RESID 102 (M): H 8.043 8.043 8.351 -0.308 RESID 103 (T): N 117.934 117.934 116.161 1.773 RESID 103 (T): HA 3.851 3.851 4.066 -0.215 RESID 103 (T): CA 66.460 66.460 66.537 -0.077 RESID 103 (T): CB 68.233 68.233 68.993 -0.760 RESID 103 (T): H 7.683 7.683 7.880 -0.197 RESID 104 (L): N 119.371 119.371 121.855 -2.484 RESID 104 (L): HA 3.872 3.872 4.177 -0.305 RESID 104 (L): CA 58.007 58.007 57.449 0.558 RESID 104 (L): CB 42.997 42.997 42.071 0.927 RESID 104 (L): H 8.542 8.542 8.175 0.367 RESID 105 (Q): N 118.153 118.153 118.573 -0.420 RESID 105 (Q): HA 3.907 3.907 4.032 -0.125 RESID 105 (Q): CA 59.305 59.305 59.025 0.280 RESID 105 (Q): CB 28.375 28.375 28.896 -0.521 RESID 105 (Q): H 8.726 8.726 8.461 0.265 RESID 106 (Q): N 118.162 118.162 118.444 -0.282 RESID 106 (Q): HA 4.052 4.052 4.165 -0.113 RESID 106 (Q): CA 58.747 58.747 58.479 0.268 RESID 106 (Q): CB 28.417 28.417 28.348 0.069 RESID 106 (Q): H 7.588 7.588 7.871 -0.283 RESID 107 (I): N 120.255 120.255 119.455 0.800 RESID 107 (I): HA 3.461 3.461 3.731 -0.270 RESID 107 (I): CA 65.536 65.536 63.912 1.624 RESID 107 (I): CB 39.172 39.172 38.146 1.026 RESID 107 (I): H 7.816 7.816 7.244 0.572 RESID 108 (I): N 117.519 117.519 117.632 -0.113 RESID 108 (I): HA 3.789 3.789 3.944 -0.155 RESID 108 (I): CA 65.619 65.619 63.727 1.892 RESID 108 (I): CB 38.319 38.319 38.265 0.054 RESID 108 (I): H 8.727 8.727 7.298 1.429 RESID 109 (S): N 114.275 114.275 114.746 -0.471 RESID 109 (S): HA 4.204 4.204 4.274 -0.070 RESID 109 (S): CA 61.715 61.715 60.690 1.025 RESID 109 (S): CB 62.696 62.696 63.781 -1.085 RESID 109 (S): H 7.836 7.836 8.085 -0.249 RESID 110 (R): N 121.119 121.119 119.784 1.335 RESID 110 (R): HA 4.114 4.114 4.022 0.092 RESID 110 (R): CA 58.274 58.274 58.496 -0.222 RESID 110 (R): CB 29.794 29.794 29.574 0.220 RESID 110 (R): H 7.552 7.552 7.508 0.044 RESID 111 (Y): N 117.159 117.159 115.214 1.945 RESID 111 (Y): HA 4.771 4.771 4.623 0.148 RESID 111 (Y): CA 57.679 57.679 56.989 0.691 RESID 111 (Y): CB 37.584 37.584 37.479 0.105 RESID 111 (Y): H 7.455 7.455 7.287 0.168 RESID 112 (K): N 121.022 121.022 118.424 2.598 RESID 112 (K): HA 4.350 4.350 4.328 0.022 RESID 112 (K): CA 57.422 57.422 57.671 -0.249 RESID 112 (K): CB 32.969 32.969 33.133 -0.164 RESID 112 (K): H 7.767 7.767 7.438 0.329 RESID 113 (D): N 120.691 120.691 117.969 2.722 RESID 113 (D): HA 4.622 4.622 4.713 -0.091 RESID 113 (D): CA 54.316 54.316 55.478 -1.162 RESID 113 (D): CB 41.040 41.040 41.460 -0.420 RESID 113 (D): H 8.284 8.284 8.045 0.239 RESID 114 (A): N 123.637 123.637 122.267 1.370 RESID 114 (A): HA 4.341 4.341 4.370 -0.029 RESID 114 (A): CA 52.958 52.958 53.098 -0.140 RESID 114 (A): CB 18.898 18.898 19.896 -0.998 RESID 114 (A): H 8.025 8.025 7.780 0.245 N HA C CA CB H RESID 4 (S): -3.121 0.524 ----- -1.079 -0.066 0.141 RESID 5 (G): 0.186 ----- ----- 0.174 ----- 0.129 RESID 6 (A): 1.176 0.576 ----- 0.224 0.473 0.113 RESID 7 (A): -7.000 0.216 ----- 1.832 2.069 0.294 RESID 8 (I): 2.207 -0.223 ----- -0.461 0.847 0.882 RESID 9 (F): 1.765 -0.292 ----- 0.558 -1.478 0.695 RESID 10 (E): 2.701 -0.376 ----- -0.363 -0.592 0.396 RESID 11 (K): -10.045 -0.601 ----- 1.790 -0.930 -0.567 RESID 12 (V): 3.375 0.115 ----- 0.894 -0.695 0.431 RESID 13 (S): -0.094 0.064 ----- 0.237 0.568 -0.096 RESID 14 (G): 1.038 ----- ----- 1.252 ----- 0.134 RESID 15 (I): 3.968 0.252 ----- 0.821 2.054 -0.051 RESID 16 (I): 2.278 -0.018 ----- 0.564 0.263 0.541 RESID 17 (A): -2.171 -0.053 ----- 0.809 0.610 -0.303 RESID 18 (I): -3.110 0.085 ----- -0.123 0.165 0.563 RESID 19 (N): 2.103 0.274 ----- -1.185 -0.035 0.358 RESID 20 (E): -2.134 0.258 ----- -0.719 1.064 0.519 RESID 21 (D): 2.259 -0.024 ----- 0.452 -0.843 0.598 RESID 22 (V): -6.567 0.021 ----- -1.397 0.505 -0.716 RESID 23 (S): -6.625 0.360 ----- -7.507 2.463 -0.659 RESID 24 (P): ----- 0.361 ----- 0.430 4.522 ----- RESID 25 (A): -6.795 0.203 ----- -0.390 1.016 -0.225 RESID 26 (E): -7.680 0.267 ----- -0.506 0.074 -0.327 RESID 27 (L): -2.143 0.065 ----- -0.132 0.805 -0.387 RESID 28 (T): -2.275 0.438 ----- -1.306 1.078 0.139 RESID 29 (W): 2.120 0.045 ----- -0.447 -0.941 0.390 RESID 30 (R): -0.384 0.258 ----- 0.260 0.355 -1.133 RESID 31 (S): 1.150 0.070 ----- -1.069 0.716 0.035 RESID 32 (T): 2.326 -0.260 ----- 1.211 -0.664 -0.481 RESID 33 (D): -0.781 -0.137 ----- 0.283 -0.612 -0.099 RESID 34 (G): -1.673 ----- ----- 0.711 ----- 0.170 RESID 35 (D): -1.563 -0.163 ----- 0.716 -0.789 -0.143 RESID 36 (K): -0.722 0.184 ----- -0.238 1.427 0.142 RESID 37 (V): -3.316 0.611 ----- -0.185 2.208 0.078 RESID 38 (H): -1.575 -0.012 ----- 1.294 0.417 0.521 RESID 39 (T): 4.401 -0.069 ----- 0.180 0.044 0.114 RESID 40 (V): 4.309 -0.854 ----- 0.988 -0.218 -0.050 RESID 41 (V): 5.309 -0.009 ----- 1.006 -1.785 0.347 RESID 42 (L): 1.707 -0.344 ----- 1.367 -0.717 0.150 RESID 43 (S): -5.121 -0.273 ----- -2.165 -1.020 -0.869 RESID 44 (T): -4.772 0.300 ----- -1.333 0.861 0.231 RESID 45 (I): 0.171 0.499 ----- -4.509 -0.703 -0.559 RESID 46 (D): 3.009 -0.056 ----- -0.037 0.291 0.668 RESID 47 (K): -6.508 0.014 ----- -0.177 1.865 -0.390 RESID 48 (L): -3.412 0.384 ----- -1.135 1.179 0.132 RESID 49 (Q): -0.919 0.299 ----- 0.019 -0.245 0.417 RESID 50 (A): 0.797 0.820 ----- -0.891 1.606 0.851 RESID 51 (T): -0.008 -0.302 ----- -0.205 -0.486 -0.105 RESID 52 (P): ----- 0.185 ----- 0.158 0.292 ----- RESID 53 (A): ----- -0.187 ----- 1.020 -0.937 ----- RESID 54 (S): -8.087 -0.175 ----- -1.873 -0.175 -0.454 RESID 55 (S): 0.437 -0.103 ----- -1.339 -0.084 0.048 RESID 56 (E): 4.591 -0.158 ----- 1.456 -0.233 0.283 RESID 57 (K): -1.072 -0.361 ----- 0.372 0.932 -0.175 RESID 58 (M): 2.154 -0.095 ----- -1.043 2.217 0.329 RESID 59 (M): 0.802 0.789 ----- -0.349 1.057 0.169 RESID 60 (L): -1.814 0.588 ----- -1.810 0.798 -0.140 RESID 61 (R): -1.773 -0.168 ----- 0.623 0.798 -2.731 RESID 62 (L): 5.171 -0.120 ----- 0.709 -2.567 0.144 RESID 63 (I): 1.985 -0.361 ----- 1.993 1.956 0.055 RESID 64 (G): 0.424 ----- ----- 0.739 ----- 1.409 RESID 65 (K): 0.662 -0.342 ----- 0.337 0.368 0.405 RESID 66 (V): 6.407 -0.249 ----- 0.913 0.001 0.311 RESID 67 (D): 0.395 -0.145 ----- -0.565 -1.865 -0.141 RESID 68 (E): 3.147 -0.543 ----- 1.864 -0.619 0.122 RESID 69 (S): -5.420 -0.115 ----- 1.564 -0.084 -0.076 RESID 70 (K): 0.244 0.135 ----- -1.696 -0.340 -0.607 RESID 71 (K): 5.202 0.405 ----- -0.524 0.725 -0.323 RESID 72 (R): 3.132 0.197 ----- -0.369 -0.734 -0.091 RESID 73 (K): 1.706 0.289 ----- -0.464 0.301 0.006 RESID 74 (D): -4.385 0.217 ----- -3.817 -1.056 -0.347 RESID 75 (N): 0.027 -0.237 ----- 0.741 -2.285 -0.057 RESID 76 (E): 2.935 -0.050 ----- -0.767 -1.851 0.203 RESID 77 (G): -2.976 ----- ----- -1.149 ----- -0.570 RESID 78 (N): 4.389 0.039 ----- 0.611 -0.240 0.354 RESID 79 (E): -0.851 -0.046 ----- 1.155 2.395 -0.018 RESID 80 (V): 3.370 0.245 ----- -1.805 0.945 0.971 RESID 81 (V): 0.578 0.062 ----- -4.471 1.771 0.138 RESID 82 (P): ----- -0.179 ----- -0.435 3.053 ----- RESID 83 (K): -0.362 -0.038 ----- 0.665 0.093 -0.059 RESID 84 (P): ----- -0.100 ----- -0.134 0.629 ----- RESID 85 (Q): -1.901 -0.012 ----- -0.109 -0.051 -0.017 RESID 86 (R): -1.854 0.137 ----- -1.259 1.489 0.043 RESID 87 (H): -5.289 -0.236 ----- -0.076 2.190 -0.043 RESID 88 (M): 4.457 0.462 ----- 0.061 2.196 0.226 RESID 89 (F): -1.487 0.222 ----- -0.554 1.168 -0.336 RESID 90 (S): -1.022 0.755 ----- -1.832 0.931 -0.138 RESID 91 (F): 0.157 -0.010 ----- 0.207 0.078 0.454 RESID 92 (N): -1.008 0.145 ----- -0.611 -0.416 0.119 RESID 93 (N): 1.681 -0.053 ----- 0.178 0.639 -0.667 RESID 94 (R): 8.446 -0.375 ----- -0.279 -0.249 0.619 RESID 95 (T): -1.452 -0.134 ----- 0.677 -0.037 -0.424 RESID 96 (V): 0.728 -0.123 ----- -0.353 0.949 -0.454 RESID 97 (M): -3.209 -1.263 ----- 0.507 0.290 -0.518 RESID 98 (D): -1.167 -0.003 ----- -0.474 -0.896 0.587 RESID 99 (N): 1.771 0.039 ----- -0.515 -0.331 0.650 RESID 100 (I): 0.970 -0.165 ----- -1.224 -1.187 0.103 RESID 101 (K): 0.580 -0.181 ----- 0.315 0.405 1.227 RESID 102 (M): -1.564 0.055 ----- -0.582 -0.593 -0.308 RESID 103 (T): 1.773 -0.215 ----- -0.077 -0.760 -0.197 RESID 104 (L): -2.484 -0.305 ----- 0.558 0.927 0.367 RESID 105 (Q): -0.420 -0.125 ----- 0.280 -0.521 0.265 RESID 106 (Q): -0.282 -0.113 ----- 0.268 0.069 -0.283 RESID 107 (I): 0.800 -0.270 ----- 1.624 1.026 0.572 RESID 108 (I): -0.113 -0.155 ----- 1.892 0.054 1.429 RESID 109 (S): -0.471 -0.070 ----- 1.025 -1.085 -0.249 RESID 110 (R): 1.335 0.092 ----- -0.222 0.220 0.044 RESID 111 (Y): 1.945 0.148 ----- 0.691 0.105 0.168 RESID 112 (K): 2.598 0.022 ----- -0.249 -0.164 0.329 RESID 113 (D): 2.722 -0.091 ----- -1.162 -0.420 0.239 RESID 114 (A): 1.370 -0.029 ----- -0.140 -0.998 0.245 DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 106 Average Difference: 0.128 +/- 3.322 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 117 Average Difference: -0.006 +/- 0.319 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: 1.352 ppm Count: 112 Average Difference: 0.161 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 107 Average Difference: -0.272 +/- 1.165 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 106 Average Difference: -0.059 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.233 0.438 RESID 3 (H): CA 56.018 56.018 56.739 -0.721 RESID 3 (H): CB 31.012 31.012 28.822 2.190 RESID 4 (S): N 113.582 113.582 110.306 3.276 RESID 4 (S): HA 5.476 5.476 5.071 0.405 RESID 4 (S): CA 56.911 56.911 57.296 -0.385 RESID 4 (S): CB 66.007 66.007 67.199 -1.192 RESID 4 (S): H 7.846 7.846 7.791 0.055 RESID 5 (G): N 106.287 106.287 106.574 -0.287 RESID 5 (G): CA 45.598 45.598 45.391 0.207 RESID 5 (G): H 8.370 8.370 8.360 0.011 RESID 6 (A): N 125.234 125.234 123.449 1.785 RESID 6 (A): HA 4.944 4.944 4.418 0.526 RESID 6 (A): CA 52.724 52.724 52.772 -0.048 RESID 6 (A): CB 19.191 19.191 18.886 0.305 RESID 6 (A): H 8.641 8.641 8.596 0.045 RESID 7 (A): N 120.006 120.006 127.158 -7.152 RESID 7 (A): HA 4.646 4.646 4.310 0.336 RESID 7 (A): CA 51.586 51.586 49.932 1.654 RESID 7 (A): CB 23.812 23.812 22.316 1.496 RESID 7 (A): H 8.383 8.383 8.706 -0.323 RESID 8 (I): N 125.510 125.510 122.626 2.884 RESID 8 (I): HA 4.983 4.983 5.157 -0.174 RESID 8 (I): CA 60.045 60.045 60.511 -0.466 RESID 8 (I): CB 39.721 39.721 39.464 0.257 RESID 8 (I): H 9.350 9.350 8.378 0.972 RESID 9 (F): N 129.603 129.603 127.047 2.556 RESID 9 (F): HA 4.285 4.285 4.172 0.113 RESID 9 (F): CA 56.230 56.230 55.644 0.586 RESID 9 (F): CB 39.649 39.649 40.245 -0.596 RESID 9 (F): H 8.451 8.451 8.408 0.043 RESID 10 (E): N 126.293 126.293 125.882 0.411 RESID 10 (E): HA 3.170 3.170 3.832 -0.662 RESID 10 (E): CA 56.764 56.764 56.982 -0.218 RESID 10 (E): CB 26.641 26.641 28.499 -1.858 RESID 10 (E): H 8.689 8.689 8.408 0.281 RESID 11 (K): N 104.794 104.794 115.130 -10.336 RESID 11 (K): HA 3.397 3.397 3.927 -0.530 RESID 11 (K): CA 58.589 58.589 57.526 1.063 RESID 11 (K): CB 30.213 30.213 30.666 -0.454 RESID 11 (K): H 7.878 7.878 8.535 -0.657 RESID 12 (V): N 123.788 123.788 118.480 5.308 RESID 12 (V): HA 4.410 4.410 4.406 0.004 RESID 12 (V): CA 61.803 61.803 60.822 0.981 RESID 12 (V): CB 34.310 34.310 34.102 0.208 RESID 12 (V): H 7.923 7.923 7.834 0.089 RESID 13 (S): N 121.865 121.865 124.012 -2.147 RESID 13 (S): HA 4.618 4.618 4.807 -0.189 RESID 13 (S): CA 59.724 59.724 58.896 0.828 RESID 13 (S): CB 63.709 63.709 63.503 0.206 RESID 13 (S): H 8.880 8.880 9.090 -0.210 RESID 14 (G): N 113.235 113.235 112.728 0.507 RESID 14 (G): CA 46.397 46.397 44.797 1.600 RESID 14 (G): H 8.283 8.283 8.197 0.086 RESID 15 (I): N 123.254 123.254 119.387 3.867 RESID 15 (I): HA 4.807 4.807 4.732 0.075 RESID 15 (I): CA 59.373 59.373 58.375 0.998 RESID 15 (I): CB 41.731 41.731 39.124 2.607 RESID 15 (I): H 8.305 8.305 8.841 -0.536 RESID 16 (I): N 128.582 128.582 126.848 1.734 RESID 16 (I): HA 4.966 4.966 5.117 -0.151 RESID 16 (I): CA 59.827 59.827 59.167 0.660 RESID 16 (I): CB 41.896 41.896 41.713 0.183 RESID 16 (I): H 9.425 9.425 8.763 0.662 RESID 17 (A): N 128.450 128.450 130.011 -1.561 RESID 17 (A): HA 5.092 5.092 5.250 -0.158 RESID 17 (A): CA 51.225 51.225 50.580 0.645 RESID 17 (A): CB 22.309 22.309 22.070 0.239 RESID 17 (A): H 8.969 8.969 9.235 -0.266 RESID 18 (I): N 122.347 122.347 124.136 -1.789 RESID 18 (I): HA 4.573 4.573 4.804 -0.231 RESID 18 (I): CA 60.692 60.692 60.283 0.409 RESID 18 (I): CB 39.160 39.160 39.394 -0.234 RESID 18 (I): H 8.663 8.663 8.142 0.521 RESID 19 (N): N 128.337 128.337 125.115 3.222 RESID 19 (N): HA 5.065 5.065 4.782 0.283 RESID 19 (N): CA 51.685 51.685 52.214 -0.529 RESID 19 (N): CB 39.666 39.666 39.895 -0.229 RESID 19 (N): H 9.375 9.375 9.112 0.263 RESID 20 (E): N 121.680 121.680 124.388 -2.708 RESID 20 (E): HA 4.692 4.692 4.372 0.320 RESID 20 (E): CA 55.920 55.920 56.446 -0.526 RESID 20 (E): CB 30.883 30.883 29.262 1.621 RESID 20 (E): H 9.037 9.037 8.647 0.390 RESID 21 (D): N 121.002 121.002 118.933 2.069 RESID 21 (D): HA 4.608 4.608 4.603 0.005 RESID 21 (D): CA 55.496 55.496 55.131 0.365 RESID 21 (D): CB 40.690 40.690 41.456 -0.766 RESID 21 (D): H 8.715 8.715 8.015 0.700 RESID 22 (V): N 113.093 113.093 119.452 -6.359 RESID 22 (V): HA 4.311 4.311 4.276 0.035 RESID 22 (V): CA 59.108 59.108 60.780 -1.672 RESID 22 (V): CB 34.034 34.034 33.726 0.308 RESID 22 (V): H 6.833 6.833 7.606 -0.773 RESID 23 (S): N 114.961 114.961 122.594 -7.633 RESID 23 (S): HA 4.730 4.730 4.299 0.431 RESID 23 (S): CA 53.648 53.648 62.773 -9.125 RESID 23 (S): CB 64.924 64.924 61.608 3.316 RESID 23 (S): H 8.044 8.044 8.821 -0.777 RESID 24 (P): HA 4.756 4.756 4.109 0.647 RESID 24 (P): CA 62.854 62.854 63.601 -0.747 RESID 24 (P): CB 34.798 34.798 31.211 3.587 RESID 25 (A): N 120.374 120.374 118.216 2.158 RESID 25 (A): HA 4.504 4.504 4.097 0.407 RESID 25 (A): CA 52.535 52.535 52.938 -0.403 RESID 25 (A): CB 20.714 20.714 18.805 1.909 RESID 25 (A): H 7.955 7.955 7.185 0.770 RESID 26 (E): N 115.442 115.442 117.620 -2.178 RESID 26 (E): HA 5.034 5.034 4.767 0.267 RESID 26 (E): CA 54.061 54.061 56.109 -2.048 RESID 26 (E): CB 34.528 34.528 34.653 -0.125 RESID 26 (E): H 7.847 7.847 8.019 -0.172 RESID 27 (L): N 124.501 124.501 126.090 -1.589 RESID 27 (L): HA 5.021 5.021 5.045 -0.024 RESID 27 (L): CA 53.585 53.585 53.619 -0.034 RESID 27 (L): CB 45.727 45.727 44.695 1.032 RESID 27 (L): H 8.878 8.878 9.215 -0.337 RESID 28 (T): N 121.690 121.690 124.000 -2.310 RESID 28 (T): HA 5.200 5.200 4.963 0.237 RESID 28 (T): CA 61.259 61.259 62.058 -0.799 RESID 28 (T): CB 71.693 71.693 70.368 1.325 RESID 28 (T): H 9.264 9.264 9.192 0.072 RESID 29 (W): N 129.692 129.692 127.579 2.113 RESID 29 (W): HA 5.417 5.417 5.308 0.109 RESID 29 (W): CA 55.805 55.805 56.005 -0.200 RESID 29 (W): CB 32.181 32.181 32.318 -0.137 RESID 29 (W): H 9.429 9.429 9.083 0.346 RESID 30 (R): N 126.426 126.426 128.184 -1.758 RESID 30 (R): HA 4.813 4.813 4.477 0.336 RESID 30 (R): CA 53.349 53.349 53.924 -0.575 RESID 30 (R): CB 33.832 33.832 32.569 1.262 RESID 30 (R): H 7.602 7.602 9.046 -1.444 RESID 31 (S): N 118.496 118.496 119.837 -1.341 RESID 31 (S): HA 4.108 4.108 3.968 0.140 RESID 31 (S): CA 57.777 57.777 58.790 -1.013 RESID 31 (S): CB 64.221 64.221 63.211 1.010 RESID 31 (S): H 8.089 8.089 8.064 0.025 RESID 32 (T): N 119.210 119.210 117.042 2.168 RESID 32 (T): HA 3.855 3.855 4.337 -0.482 RESID 32 (T): CA 66.281 66.281 63.461 2.820 RESID 32 (T): CB 68.554 68.554 69.413 -0.859 RESID 32 (T): H 8.542 8.542 8.885 -0.343 RESID 33 (D): N 117.365 117.365 121.298 -3.933 RESID 33 (D): HA 4.614 4.614 4.887 -0.273 RESID 33 (D): CA 54.460 54.460 54.287 0.173 RESID 33 (D): CB 41.103 41.103 41.761 -0.658 RESID 33 (D): H 8.220 8.220 7.933 0.287 RESID 34 (G): N 107.685 107.685 108.431 -0.746 RESID 34 (G): CA 45.622 45.622 45.611 0.011 RESID 34 (G): H 8.254 8.254 7.941 0.313 RESID 35 (D): N 118.050 118.050 120.683 -2.633 RESID 35 (D): HA 4.509 4.509 4.670 -0.161 RESID 35 (D): CA 54.826 54.826 54.505 0.321 RESID 35 (D): CB 41.168 41.168 42.127 -0.959 RESID 35 (D): H 8.257 8.257 8.384 -0.127 RESID 36 (K): N 120.447 120.447 121.322 -0.875 RESID 36 (K): HA 4.813 4.813 4.761 0.052 RESID 36 (K): CA 55.533 55.533 55.679 -0.146 RESID 36 (K): CB 35.789 35.789 34.562 1.227 RESID 36 (K): H 7.757 7.757 8.062 -0.305 RESID 37 (V): N 121.785 121.785 123.443 -1.658 RESID 37 (V): HA 5.272 5.272 5.170 0.102 RESID 37 (V): CA 60.276 60.276 59.916 0.360 RESID 37 (V): CB 35.955 35.955 35.050 0.905 RESID 37 (V): H 8.535 8.535 8.510 0.025 RESID 38 (H): N 126.415 126.415 126.793 -0.378 RESID 38 (H): HA 5.047 5.047 5.082 -0.035 RESID 38 (H): CA 56.077 56.077 55.455 0.623 RESID 38 (H): CB 34.269 34.269 34.222 0.047 RESID 38 (H): H 9.656 9.656 9.116 0.540 RESID 39 (T): N 124.285 124.285 119.691 4.594 RESID 39 (T): HA 5.138 5.138 5.087 0.051 RESID 39 (T): CA 61.509 61.509 60.948 0.561 RESID 39 (T): CB 71.004 71.004 70.745 0.259 RESID 39 (T): H 8.349 8.349 7.816 0.533 RESID 40 (V): N 126.093 126.093 125.845 0.248 RESID 40 (V): HA 3.906 3.906 4.450 -0.544 RESID 40 (V): CA 60.445 60.445 59.672 0.773 RESID 40 (V): CB 34.403 34.403 35.972 -1.569 RESID 40 (V): H 9.368 9.368 9.039 0.329 RESID 41 (V): N 130.582 130.582 127.392 3.190 RESID 41 (V): HA 3.973 3.973 4.202 -0.229 RESID 41 (V): CA 63.777 63.777 63.015 0.762 RESID 41 (V): CB 30.955 30.955 32.064 -1.109 RESID 41 (V): H 9.031 9.031 8.528 0.503 RESID 42 (L): N 130.805 130.805 128.096 2.709 RESID 42 (L): HA 3.933 3.933 4.254 -0.321 RESID 42 (L): CA 58.672 58.672 56.780 1.892 RESID 42 (L): CB 40.971 40.971 42.006 -1.035 RESID 42 (L): H 9.178 9.178 8.658 0.520 RESID 43 (S): N 109.190 109.190 114.725 -5.535 RESID 43 (S): HA 3.913 3.913 4.260 -0.347 RESID 43 (S): CA 59.401 59.401 61.378 -1.977 RESID 43 (S): CB 61.407 61.407 63.130 -1.723 RESID 43 (S): H 6.954 6.954 7.888 -0.934 RESID 44 (T): N 110.305 110.305 111.537 -1.232 RESID 44 (T): HA 4.508 4.508 4.189 0.319 RESID 44 (T): CA 62.173 62.173 63.406 -1.233 RESID 44 (T): CB 69.990 69.990 68.818 1.172 RESID 44 (T): H 7.640 7.640 7.469 0.171 RESID 45 (I): N 120.886 120.886 121.863 -0.977 RESID 45 (I): HA 4.307 4.307 3.779 0.528 RESID 45 (I): CA 57.892 57.892 62.571 -4.679 RESID 45 (I): CB 36.526 36.526 37.146 -0.620 RESID 45 (I): H 7.100 7.100 7.591 -0.491 RESID 46 (D): N 126.383 126.383 125.710 0.673 RESID 46 (D): HA 4.690 4.690 4.842 -0.152 RESID 46 (D): CA 54.787 54.787 54.835 -0.048 RESID 46 (D): CB 44.737 44.737 44.093 0.644 RESID 46 (D): H 9.315 9.315 9.092 0.223 RESID 47 (K): N 112.478 112.478 118.886 -6.408 RESID 47 (K): HA 4.720 4.720 4.653 0.067 RESID 47 (K): CA 54.531 54.531 55.075 -0.544 RESID 47 (K): CB 36.758 36.758 36.072 0.687 RESID 47 (K): H 7.534 7.534 8.316 -0.782 RESID 48 (L): N 123.049 123.049 121.835 1.214 RESID 48 (L): HA 5.150 5.150 4.534 0.616 RESID 48 (L): CA 53.196 53.196 54.450 -1.254 RESID 48 (L): CB 44.860 44.860 44.384 0.476 RESID 48 (L): H 8.743 8.743 8.424 0.319 RESID 49 (Q): N 123.258 123.258 121.447 1.811 RESID 49 (Q): HA 5.004 5.004 4.667 0.337 RESID 49 (Q): CA 53.594 53.594 54.742 -1.149 RESID 49 (Q): CB 33.068 33.068 33.902 -0.834 RESID 49 (Q): H 9.240 9.240 8.801 0.439 RESID 50 (A): N 123.940 123.940 123.834 0.106 RESID 50 (A): HA 5.712 5.712 5.251 0.461 RESID 50 (A): CA 50.008 50.008 51.276 -1.268 RESID 50 (A): CB 23.657 23.657 22.225 1.432 RESID 50 (A): H 8.961 8.961 8.261 0.700 RESID 51 (T): N 113.385 113.385 115.468 -2.083 RESID 51 (T): HA 4.400 4.400 4.389 0.011 RESID 51 (T): CA 59.398 59.398 61.196 -1.798 RESID 51 (T): CB 68.031 68.031 68.825 -0.794 RESID 51 (T): H 8.278 8.278 8.466 -0.188 RESID 52 (P): HA 4.613 4.613 4.438 0.175 RESID 52 (P): CA 62.500 62.500 62.377 0.123 RESID 52 (P): CB 32.600 32.600 32.223 0.377 RESID 53 (A): HA 4.044 4.044 4.112 -0.068 RESID 53 (A): CA 54.894 54.894 54.413 0.481 RESID 53 (A): CB 18.087 18.087 18.651 -0.564 RESID 54 (S): N 106.351 106.351 113.337 -6.986 RESID 54 (S): HA 4.249 4.249 4.395 -0.146 RESID 54 (S): CA 58.090 58.090 59.890 -1.800 RESID 54 (S): CB 63.085 63.085 62.974 0.111 RESID 54 (S): H 7.652 7.652 8.215 -0.563 RESID 55 (S): N 116.965 116.965 117.387 -0.422 RESID 55 (S): HA 4.481 4.481 4.423 0.058 RESID 55 (S): CA 57.450 57.450 59.192 -1.742 RESID 55 (S): CB 64.152 64.152 64.196 -0.044 RESID 55 (S): H 7.621 7.621 7.481 0.140 RESID 56 (E): N 125.504 125.504 123.186 2.318 RESID 56 (E): HA 4.165 4.165 4.194 -0.029 RESID 56 (E): CA 57.790 57.790 58.082 -0.292 RESID 56 (E): CB 29.380 29.380 30.034 -0.654 RESID 56 (E): H 8.900 8.900 8.604 0.296 RESID 57 (K): N 118.852 118.852 118.922 -0.070 RESID 57 (K): HA 4.271 4.271 4.362 -0.091 RESID 57 (K): CA 55.301 55.301 55.404 -0.103 RESID 57 (K): CB 33.406 33.406 31.701 1.704 RESID 57 (K): H 8.046 8.046 7.872 0.174 RESID 58 (M): N 124.569 124.569 125.707 -1.138 RESID 58 (M): HA 4.298 4.298 4.527 -0.229 RESID 58 (M): CA 55.097 55.097 55.808 -0.711 RESID 58 (M): CB 34.898 34.898 33.515 1.383 RESID 58 (M): H 8.828 8.828 8.396 0.432 RESID 59 (M): N 120.987 120.987 120.350 0.637 RESID 59 (M): HA 5.770 5.770 5.246 0.524 RESID 59 (M): CA 54.710 54.710 55.142 -0.432 RESID 59 (M): CB 39.417 39.417 37.397 2.020 RESID 59 (M): H 8.373 8.373 8.364 0.009 RESID 60 (L): N 118.365 118.365 123.306 -4.941 RESID 60 (L): HA 5.601 5.601 4.950 0.651 RESID 60 (L): CA 52.986 52.986 54.184 -1.198 RESID 60 (L): CB 47.341 47.341 45.078 2.264 RESID 60 (L): H 9.029 9.029 9.539 -0.510 RESID 61 (R): N 121.269 121.269 127.318 -6.049 RESID 61 (R): HA 5.443 5.443 5.617 -0.174 RESID 61 (R): CA 54.634 54.634 54.565 0.069 RESID 61 (R): CB 34.722 34.722 33.828 0.894 RESID 61 (R): H 6.284 6.284 9.275 -2.991 RESID 62 (L): N 126.662 126.662 123.847 2.815 RESID 62 (L): HA 5.045 5.045 5.025 0.020 RESID 62 (L): CA 54.249 54.249 52.628 1.621 RESID 62 (L): CB 43.062 43.062 44.323 -1.261 RESID 62 (L): H 9.255 9.255 9.161 0.095 RESID 63 (I): N 123.421 123.421 120.793 2.628 RESID 63 (I): HA 4.605 4.605 5.063 -0.458 RESID 63 (I): CA 59.838 59.838 59.249 0.589 RESID 63 (I): CB 38.721 38.721 40.472 -1.751 RESID 63 (I): H 8.938 8.938 8.474 0.464 RESID 64 (G): N 115.528 115.528 113.231 2.297 RESID 64 (G): CA 45.584 45.584 44.112 1.472 RESID 64 (G): H 9.326 9.326 8.527 0.799 RESID 65 (K): N 119.432 119.432 119.291 0.141 RESID 65 (K): HA 4.289 4.289 4.584 -0.295 RESID 65 (K): CA 56.602 56.602 54.583 2.019 RESID 65 (K): CB 34.433 34.433 34.602 -0.169 RESID 65 (K): H 8.347 8.347 8.045 0.302 RESID 66 (V): N 122.174 122.174 118.493 3.681 RESID 66 (V): HA 4.082 4.082 4.096 -0.014 RESID 66 (V): CA 62.229 62.229 63.226 -0.997 RESID 66 (V): CB 33.298 33.298 31.945 1.353 RESID 66 (V): H 8.627 8.627 8.293 0.334 RESID 67 (D): N 125.488 125.488 128.484 -2.996 RESID 67 (D): HA 4.708 4.708 4.877 -0.169 RESID 67 (D): CA 53.107 53.107 53.719 -0.612 RESID 67 (D): CB 40.988 40.988 41.762 -0.774 RESID 67 (D): H 8.450 8.450 8.606 -0.156 RESID 68 (E): N 124.482 124.482 121.597 2.885 RESID 68 (E): HA 4.103 4.103 4.306 -0.203 RESID 68 (E): CA 57.718 57.718 56.885 0.833 RESID 68 (E): CB 29.619 29.619 28.130 1.489 RESID 68 (E): H 8.748 8.748 8.652 0.096 RESID 69 (S): N 115.608 115.608 119.357 -3.749 RESID 69 (S): HA 4.321 4.321 4.573 -0.252 RESID 69 (S): CA 60.088 60.088 59.158 0.930 RESID 69 (S): CB 63.235 63.235 63.956 -0.721 RESID 69 (S): H 8.488 8.488 8.515 -0.027 RESID 70 (K): N 121.729 121.729 123.492 -1.763 RESID 70 (K): HA 4.400 4.400 4.148 0.252 RESID 70 (K): CA 55.358 55.358 57.026 -1.668 RESID 70 (K): CB 32.498 32.498 32.555 -0.057 RESID 70 (K): H 7.698 7.698 8.064 -0.366 RESID 71 (K): N 121.014 121.014 115.759 5.255 RESID 71 (K): HA 4.389 4.389 4.021 0.368 RESID 71 (K): CA 56.609 56.609 57.398 -0.789 RESID 71 (K): CB 33.261 33.261 30.972 2.289 RESID 71 (K): H 7.754 7.754 8.458 -0.704 RESID 72 (R): N 122.136 122.136 117.351 4.785 RESID 72 (R): HA 4.576 4.576 4.570 0.006 RESID 72 (R): CA 55.033 55.033 54.677 0.356 RESID 72 (R): CB 32.195 32.195 33.411 -1.216 RESID 72 (R): H 8.400 8.400 8.089 0.311 RESID 73 (K): N 121.365 121.365 118.383 2.982 RESID 73 (K): HA 4.881 4.881 4.468 0.413 RESID 73 (K): CA 55.369 55.369 55.976 -0.607 RESID 73 (K): CB 34.567 34.567 33.639 0.928 RESID 73 (K): H 8.399 8.399 8.115 0.284 RESID 74 (D): N 122.006 122.006 118.804 3.202 RESID 74 (D): HA 4.640 4.640 4.788 -0.148 RESID 74 (D): CA 52.882 52.882 55.514 -2.632 RESID 74 (D): CB 40.407 40.407 41.815 -1.408 RESID 74 (D): H 8.570 8.570 8.629 -0.059 RESID 75 (N): N 116.314 116.314 116.305 0.009 RESID 75 (N): HA 4.541 4.541 4.703 -0.162 RESID 75 (N): CA 54.798 54.798 53.825 0.973 RESID 75 (N): CB 38.242 38.242 39.960 -1.718 RESID 75 (N): H 8.417 8.417 8.551 -0.134 RESID 76 (E): N 119.074 119.074 118.097 0.977 RESID 76 (E): HA 4.372 4.372 4.473 -0.101 RESID 76 (E): CA 56.163 56.163 57.001 -0.838 RESID 76 (E): CB 30.203 30.203 30.150 0.053 RESID 76 (E): H 8.166 8.166 8.026 0.140 RESID 77 (G): N 107.105 107.105 110.725 -3.620 RESID 77 (G): CA 45.278 45.278 45.373 -0.095 RESID 77 (G): H 8.115 8.115 8.375 -0.260 RESID 78 (N): N 119.847 119.847 118.512 1.335 RESID 78 (N): HA 4.741 4.741 4.803 -0.062 RESID 78 (N): CA 52.832 52.832 52.928 -0.096 RESID 78 (N): CB 39.118 39.118 40.642 -1.524 RESID 78 (N): H 8.545 8.545 8.068 0.477 RESID 79 (E): N 121.696 121.696 121.943 -0.247 RESID 79 (E): HA 4.459 4.459 4.360 0.099 RESID 79 (E): CA 56.747 56.747 56.181 0.566 RESID 79 (E): CB 30.605 30.605 30.810 -0.205 RESID 79 (E): H 8.681 8.681 8.504 0.177 RESID 80 (V): N 123.885 123.885 120.541 3.344 RESID 80 (V): HA 4.238 4.238 4.343 -0.105 RESID 80 (V): CA 61.531 61.531 61.937 -0.406 RESID 80 (V): CB 33.500 33.500 34.115 -0.615 RESID 80 (V): H 8.551 8.551 8.186 0.365 RESID 81 (V): N 126.595 126.595 124.604 1.991 RESID 81 (V): HA 4.419 4.419 4.484 -0.065 RESID 81 (V): CA 59.529 59.529 58.082 1.447 RESID 81 (V): CB 32.822 32.822 33.014 -0.192 RESID 81 (V): H 8.397 8.397 8.449 -0.052 RESID 82 (P): HA 4.421 4.421 4.445 -0.024 RESID 82 (P): CA 62.661 62.661 62.908 -0.247 RESID 82 (P): CB 32.336 32.336 29.387 2.949 RESID 83 (K): N 121.854 121.854 121.181 0.673 RESID 83 (K): HA 4.562 4.562 4.733 -0.171 RESID 83 (K): CA 53.596 53.596 52.959 0.638 RESID 83 (K): CB 32.408 32.408 32.425 -0.017 RESID 83 (K): H 8.309 8.309 8.078 0.231 RESID 84 (P): HA 4.303 4.303 4.392 -0.089 RESID 84 (P): CA 62.543 62.543 62.890 -0.347 RESID 84 (P): CB 32.729 32.729 31.352 1.377 RESID 85 (Q): N 121.286 121.286 123.182 -1.896 RESID 85 (Q): HA 4.143 4.143 4.231 -0.088 RESID 85 (Q): CA 56.055 56.055 55.917 0.138 RESID 85 (Q): CB 29.738 29.738 29.496 0.242 RESID 85 (Q): H 8.461 8.461 8.120 0.341 RESID 86 (R): N 120.981 120.981 123.315 -2.334 RESID 86 (R): HA 5.167 5.167 4.686 0.481 RESID 86 (R): CA 54.514 54.514 55.053 -0.539 RESID 86 (R): CB 33.327 33.327 31.426 1.901 RESID 86 (R): H 8.247 8.247 8.411 -0.164 RESID 87 (H): N 120.562 120.562 126.248 -5.686 RESID 87 (H): HA 4.724 4.724 5.025 -0.301 RESID 87 (H): CA 54.106 54.106 55.011 -0.905 RESID 87 (H): CB 33.449 33.449 32.107 1.342 RESID 87 (H): H 8.613 8.613 8.571 0.042 RESID 88 (M): N 126.389 126.389 120.554 5.835 RESID 88 (M): HA 5.284 5.284 5.115 0.169 RESID 88 (M): CA 54.720 54.720 54.774 -0.054 RESID 88 (M): CB 36.014 36.014 34.260 1.754 RESID 88 (M): H 8.732 8.732 8.645 0.087 RESID 89 (F): N 122.260 122.260 125.284 -3.024 RESID 89 (F): HA 5.192 5.192 5.237 -0.045 RESID 89 (F): CA 56.246 56.246 56.720 -0.474 RESID 89 (F): CB 44.171 44.171 42.110 2.061 RESID 89 (F): H 9.005 9.005 9.621 -0.616 RESID 90 (S): N 115.889 115.889 118.382 -2.493 RESID 90 (S): HA 5.637 5.637 4.697 0.940 RESID 90 (S): CA 56.750 56.750 59.290 -2.540 RESID 90 (S): CB 64.977 64.977 63.957 1.020 RESID 90 (S): H 8.652 8.652 8.522 0.130 RESID 91 (F): N 120.746 120.746 118.114 2.632 RESID 91 (F): HA 4.879 4.879 4.750 0.129 RESID 91 (F): CA 57.418 57.418 58.076 -0.658 RESID 91 (F): CB 43.524 43.524 43.523 0.001 RESID 91 (F): H 8.970 8.970 9.039 -0.069 RESID 92 (N): N 115.909 115.909 117.728 -1.819 RESID 92 (N): HA 5.091 5.091 4.939 0.152 RESID 92 (N): CA 52.517 52.517 52.972 -0.455 RESID 92 (N): CB 39.934 39.934 39.966 -0.032 RESID 92 (N): H 9.113 9.113 9.072 0.041 RESID 93 (N): N 118.503 118.503 117.184 1.319 RESID 93 (N): HA 4.900 4.900 4.878 0.022 RESID 93 (N): CA 53.078 53.078 53.076 0.002 RESID 93 (N): CB 41.874 41.874 40.391 1.483 RESID 93 (N): H 7.266 7.266 7.922 -0.656 RESID 94 (R): N 130.177 130.177 122.196 7.981 RESID 94 (R): HA 3.857 3.857 4.152 -0.295 RESID 94 (R): CA 59.154 59.154 59.215 -0.061 RESID 94 (R): CB 30.101 30.101 30.628 -0.527 RESID 94 (R): H 9.309 9.309 8.780 0.529 RESID 95 (T): N 115.564 115.564 117.289 -1.725 RESID 95 (T): HA 4.008 4.008 4.050 -0.042 RESID 95 (T): CA 66.418 66.418 66.974 -0.556 RESID 95 (T): CB 67.841 67.841 68.449 -0.608 RESID 95 (T): H 7.970 7.970 8.071 -0.101 RESID 96 (V): N 121.776 121.776 120.608 1.168 RESID 96 (V): HA 3.777 3.777 3.649 0.128 RESID 96 (V): CA 66.018 66.018 65.776 0.242 RESID 96 (V): CB 32.273 32.273 31.576 0.697 RESID 96 (V): H 7.585 7.585 7.859 -0.274 RESID 97 (M): N 117.500 117.500 119.017 -1.517 RESID 97 (M): HA 2.353 2.353 3.413 -1.060 RESID 97 (M): CA 59.703 59.703 59.264 0.439 RESID 97 (M): CB 32.302 32.302 31.817 0.485 RESID 97 (M): H 7.324 7.324 7.453 -0.129 RESID 98 (D): N 118.161 118.161 119.928 -1.767 RESID 98 (D): HA 4.281 4.281 4.319 -0.038 RESID 98 (D): CA 57.434 57.434 58.167 -0.733 RESID 98 (D): CB 39.964 39.964 40.579 -0.615 RESID 98 (D): H 8.705 8.705 8.132 0.573 RESID 99 (N): N 120.218 120.218 117.122 3.096 RESID 99 (N): HA 4.451 4.451 4.448 0.003 RESID 99 (N): CA 55.838 55.838 55.544 0.294 RESID 99 (N): CB 38.401 38.401 38.276 0.125 RESID 99 (N): H 8.094 8.094 7.418 0.676 RESID 100 (I): N 121.139 121.139 120.192 0.947 RESID 100 (I): HA 3.635 3.635 3.784 -0.149 RESID 100 (I): CA 62.888 62.888 63.697 -0.809 RESID 100 (I): CB 35.731 35.731 37.044 -1.313 RESID 100 (I): H 8.035 8.035 7.587 0.448 RESID 101 (K): N 120.778 120.778 121.066 -0.288 RESID 101 (K): HA 3.642 3.642 3.934 -0.292 RESID 101 (K): CA 60.381 60.381 59.890 0.491 RESID 101 (K): CB 32.801 32.801 32.519 0.282 RESID 101 (K): H 8.911 8.911 7.879 1.032 RESID 102 (M): N 116.806 116.806 114.923 1.883 RESID 102 (M): HA 4.183 4.183 4.246 -0.063 RESID 102 (M): CA 58.598 58.598 59.398 -0.800 RESID 102 (M): CB 32.203 32.203 32.093 0.110 RESID 102 (M): H 8.043 8.043 8.088 -0.045 RESID 103 (T): N 117.934 117.934 116.413 1.521 RESID 103 (T): HA 3.851 3.851 4.202 -0.351 RESID 103 (T): CA 66.460 66.460 67.114 -0.654 RESID 103 (T): CB 68.233 68.233 68.683 -0.450 RESID 103 (T): H 7.683 7.683 7.205 0.478 RESID 104 (L): N 119.371 119.371 121.729 -2.358 RESID 104 (L): HA 3.872 3.872 4.156 -0.284 RESID 104 (L): CA 58.007 58.007 57.926 0.081 RESID 104 (L): CB 42.997 42.997 41.871 1.126 RESID 104 (L): H 8.542 8.542 7.887 0.655 RESID 105 (Q): N 118.153 118.153 118.060 0.093 RESID 105 (Q): HA 3.907 3.907 3.949 -0.042 RESID 105 (Q): CA 59.305 59.305 59.014 0.291 RESID 105 (Q): CB 28.375 28.375 29.095 -0.720 RESID 105 (Q): H 8.726 8.726 8.482 0.244 RESID 106 (Q): N 118.162 118.162 119.596 -1.434 RESID 106 (Q): HA 4.052 4.052 3.995 0.057 RESID 106 (Q): CA 58.747 58.747 58.773 -0.026 RESID 106 (Q): CB 28.417 28.417 28.047 0.370 RESID 106 (Q): H 7.588 7.588 7.813 -0.225 RESID 107 (I): N 120.255 120.255 119.535 0.720 RESID 107 (I): HA 3.461 3.461 3.446 0.015 RESID 107 (I): CA 65.536 65.536 64.461 1.075 RESID 107 (I): CB 39.172 39.172 37.825 1.347 RESID 107 (I): H 7.816 7.816 7.207 0.609 RESID 108 (I): N 117.519 117.519 119.926 -2.407 RESID 108 (I): HA 3.789 3.789 3.619 0.170 RESID 108 (I): CA 65.619 65.619 65.091 0.528 RESID 108 (I): CB 38.319 38.319 37.791 0.527 RESID 108 (I): H 8.727 8.727 7.183 1.544 RESID 109 (S): N 114.275 114.275 115.264 -0.989 RESID 109 (S): HA 4.204 4.204 4.065 0.139 RESID 109 (S): CA 61.715 61.715 61.671 0.044 RESID 109 (S): CB 62.696 62.696 62.948 -0.252 RESID 109 (S): H 7.836 7.836 8.398 -0.562 RESID 110 (R): N 121.119 121.119 119.400 1.719 RESID 110 (R): HA 4.114 4.114 4.021 0.093 RESID 110 (R): CA 58.274 58.274 58.606 -0.332 RESID 110 (R): CB 29.794 29.794 30.256 -0.462 RESID 110 (R): H 7.552 7.552 7.726 -0.174 RESID 111 (Y): N 117.159 117.159 114.763 2.396 RESID 111 (Y): HA 4.771 4.771 4.789 -0.018 RESID 111 (Y): CA 57.679 57.679 55.625 2.054 RESID 111 (Y): CB 37.584 37.584 37.276 0.308 RESID 111 (Y): H 7.455 7.455 7.374 0.081 RESID 112 (K): N 121.022 121.022 120.618 0.404 RESID 112 (K): HA 4.350 4.350 4.103 0.247 RESID 112 (K): CA 57.422 57.422 59.732 -2.310 RESID 112 (K): CB 32.969 32.969 32.319 0.650 RESID 112 (K): H 7.767 7.767 7.924 -0.157 RESID 113 (D): N 120.691 120.691 116.901 3.790 RESID 113 (D): HA 4.622 4.622 4.707 -0.085 RESID 113 (D): CA 54.316 54.316 54.730 -0.414 RESID 113 (D): CB 41.040 41.040 41.265 -0.225 RESID 113 (D): H 8.284 8.284 8.301 -0.017 RESID 114 (A): N 123.637 123.637 122.530 1.107 RESID 114 (A): HA 4.341 4.341 4.218 0.123 RESID 114 (A): CA 52.958 52.958 53.003 -0.045 RESID 114 (A): CB 18.898 18.898 19.190 -0.292 RESID 114 (A): H 8.025 8.025 8.346 -0.321 N HA C CA CB H RESID 4 (S): 3.276 0.405 ----- -0.385 -1.192 0.055 RESID 5 (G): -0.287 ----- ----- 0.207 ----- 0.011 RESID 6 (A): 1.785 0.526 ----- -0.048 0.305 0.045 RESID 7 (A): -7.152 0.336 ----- 1.654 1.496 -0.323 RESID 8 (I): 2.884 -0.174 ----- -0.466 0.257 0.972 RESID 9 (F): 2.556 0.113 ----- 0.586 -0.596 0.043 RESID 10 (E): 0.411 -0.662 ----- -0.218 -1.858 0.281 RESID 11 (K): -10.336 -0.530 ----- 1.063 -0.454 -0.657 RESID 12 (V): 5.308 0.004 ----- 0.981 0.208 0.089 RESID 13 (S): -2.147 -0.189 ----- 0.828 0.206 -0.210 RESID 14 (G): 0.507 ----- ----- 1.600 ----- 0.086 RESID 15 (I): 3.867 0.075 ----- 0.998 2.607 -0.536 RESID 16 (I): 1.734 -0.151 ----- 0.660 0.183 0.662 RESID 17 (A): -1.561 -0.158 ----- 0.645 0.239 -0.266 RESID 18 (I): -1.789 -0.231 ----- 0.409 -0.234 0.521 RESID 19 (N): 3.222 0.283 ----- -0.529 -0.229 0.263 RESID 20 (E): -2.708 0.320 ----- -0.526 1.621 0.390 RESID 21 (D): 2.069 0.005 ----- 0.365 -0.766 0.700 RESID 22 (V): -6.359 0.035 ----- -1.672 0.308 -0.773 RESID 23 (S): -7.633 0.431 ----- -9.125 3.316 -0.777 RESID 24 (P): ----- 0.647 ----- -0.747 3.587 ----- RESID 25 (A): 2.158 0.407 ----- -0.403 1.909 0.770 RESID 26 (E): -2.178 0.267 ----- -2.048 -0.125 -0.172 RESID 27 (L): -1.589 -0.024 ----- -0.034 1.032 -0.337 RESID 28 (T): -2.310 0.237 ----- -0.799 1.325 0.072 RESID 29 (W): 2.113 0.109 ----- -0.200 -0.137 0.346 RESID 30 (R): -1.758 0.336 ----- -0.575 1.262 -1.444 RESID 31 (S): -1.341 0.140 ----- -1.013 1.010 0.025 RESID 32 (T): 2.168 -0.482 ----- 2.820 -0.859 -0.343 RESID 33 (D): -3.933 -0.273 ----- 0.173 -0.658 0.287 RESID 34 (G): -0.746 ----- ----- 0.011 ----- 0.313 RESID 35 (D): -2.633 -0.161 ----- 0.321 -0.959 -0.127 RESID 36 (K): -0.875 0.052 ----- -0.146 1.227 -0.305 RESID 37 (V): -1.658 0.102 ----- 0.360 0.905 0.025 RESID 38 (H): -0.378 -0.035 ----- 0.623 0.047 0.540 RESID 39 (T): 4.594 0.051 ----- 0.561 0.259 0.533 RESID 40 (V): 0.248 -0.544 ----- 0.773 -1.569 0.329 RESID 41 (V): 3.190 -0.229 ----- 0.762 -1.109 0.503 RESID 42 (L): 2.709 -0.321 ----- 1.892 -1.035 0.520 RESID 43 (S): -5.535 -0.347 ----- -1.977 -1.723 -0.934 RESID 44 (T): -1.232 0.319 ----- -1.233 1.172 0.171 RESID 45 (I): -0.977 0.528 ----- -4.679 -0.620 -0.491 RESID 46 (D): 0.673 -0.152 ----- -0.048 0.644 0.223 RESID 47 (K): -6.408 0.067 ----- -0.544 0.687 -0.782 RESID 48 (L): 1.214 0.616 ----- -1.254 0.476 0.319 RESID 49 (Q): 1.811 0.337 ----- -1.149 -0.834 0.439 RESID 50 (A): 0.106 0.461 ----- -1.268 1.432 0.700 RESID 51 (T): -2.083 0.011 ----- -1.798 -0.794 -0.188 RESID 52 (P): ----- 0.175 ----- 0.123 0.377 ----- RESID 53 (A): ----- -0.068 ----- 0.481 -0.564 ----- RESID 54 (S): -6.986 -0.146 ----- -1.800 0.111 -0.563 RESID 55 (S): -0.422 0.058 ----- -1.742 -0.044 0.140 RESID 56 (E): 2.318 -0.029 ----- -0.292 -0.654 0.296 RESID 57 (K): -0.070 -0.091 ----- -0.103 1.704 0.174 RESID 58 (M): -1.138 -0.229 ----- -0.711 1.383 0.432 RESID 59 (M): 0.637 0.524 ----- -0.432 2.020 0.009 RESID 60 (L): -4.941 0.651 ----- -1.198 2.264 -0.510 RESID 61 (R): -6.049 -0.174 ----- 0.069 0.894 -2.991 RESID 62 (L): 2.815 0.020 ----- 1.621 -1.261 0.095 RESID 63 (I): 2.628 -0.458 ----- 0.589 -1.751 0.464 RESID 64 (G): 2.297 ----- ----- 1.472 ----- 0.799 RESID 65 (K): 0.141 -0.295 ----- 2.019 -0.169 0.302 RESID 66 (V): 3.681 -0.014 ----- -0.997 1.353 0.334 RESID 67 (D): -2.996 -0.169 ----- -0.612 -0.774 -0.156 RESID 68 (E): 2.885 -0.203 ----- 0.833 1.489 0.096 RESID 69 (S): -3.749 -0.252 ----- 0.930 -0.721 -0.027 RESID 70 (K): -1.763 0.252 ----- -1.668 -0.057 -0.366 RESID 71 (K): 5.255 0.368 ----- -0.789 2.289 -0.704 RESID 72 (R): 4.785 0.006 ----- 0.356 -1.216 0.311 RESID 73 (K): 2.982 0.413 ----- -0.607 0.928 0.284 RESID 74 (D): 3.202 -0.148 ----- -2.632 -1.408 -0.059 RESID 75 (N): 0.009 -0.162 ----- 0.973 -1.718 -0.134 RESID 76 (E): 0.977 -0.101 ----- -0.838 0.053 0.140 RESID 77 (G): -3.620 ----- ----- -0.095 ----- -0.260 RESID 78 (N): 1.335 -0.062 ----- -0.096 -1.524 0.477 RESID 79 (E): -0.247 0.099 ----- 0.566 -0.205 0.177 RESID 80 (V): 3.344 -0.105 ----- -0.406 -0.615 0.365 RESID 81 (V): 1.991 -0.065 ----- 1.447 -0.192 -0.052 RESID 82 (P): ----- -0.024 ----- -0.247 2.949 ----- RESID 83 (K): 0.673 -0.171 ----- 0.638 -0.017 0.231 RESID 84 (P): ----- -0.089 ----- -0.347 1.377 ----- RESID 85 (Q): -1.896 -0.088 ----- 0.138 0.242 0.341 RESID 86 (R): -2.334 0.481 ----- -0.539 1.901 -0.164 RESID 87 (H): -5.686 -0.301 ----- -0.905 1.342 0.042 RESID 88 (M): 5.835 0.169 ----- -0.054 1.754 0.087 RESID 89 (F): -3.024 -0.045 ----- -0.474 2.061 -0.616 RESID 90 (S): -2.493 0.940 ----- -2.540 1.020 0.130 RESID 91 (F): 2.632 0.129 ----- -0.658 0.001 -0.069 RESID 92 (N): -1.819 0.152 ----- -0.455 -0.032 0.041 RESID 93 (N): 1.319 0.022 ----- 0.002 1.483 -0.656 RESID 94 (R): 7.981 -0.295 ----- -0.061 -0.527 0.529 RESID 95 (T): -1.725 -0.042 ----- -0.556 -0.608 -0.101 RESID 96 (V): 1.168 0.128 ----- 0.242 0.697 -0.274 RESID 97 (M): -1.517 -1.060 ----- 0.439 0.485 -0.129 RESID 98 (D): -1.767 -0.038 ----- -0.733 -0.615 0.573 RESID 99 (N): 3.096 0.003 ----- 0.294 0.125 0.676 RESID 100 (I): 0.947 -0.149 ----- -0.809 -1.313 0.448 RESID 101 (K): -0.288 -0.292 ----- 0.491 0.282 1.032 RESID 102 (M): 1.883 -0.063 ----- -0.800 0.110 -0.045 RESID 103 (T): 1.521 -0.351 ----- -0.654 -0.450 0.478 RESID 104 (L): -2.358 -0.284 ----- 0.081 1.126 0.655 RESID 105 (Q): 0.093 -0.042 ----- 0.291 -0.720 0.244 RESID 106 (Q): -1.434 0.057 ----- -0.026 0.370 -0.225 RESID 107 (I): 0.720 0.015 ----- 1.075 1.347 0.609 RESID 108 (I): -2.407 0.170 ----- 0.528 0.527 1.544 RESID 109 (S): -0.989 0.139 ----- 0.044 -0.252 -0.562 RESID 110 (R): 1.719 0.093 ----- -0.332 -0.462 -0.174 RESID 111 (Y): 2.396 -0.018 ----- 2.054 0.308 0.081 RESID 112 (K): 0.404 0.247 ----- -2.310 0.650 -0.157 RESID 113 (D): 3.790 -0.085 ----- -0.414 -0.225 -0.017 RESID 114 (A): 1.107 0.123 ----- -0.045 -0.292 -0.321 DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 106 Average Difference: 0.096 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 117 Average Difference: -0.004 +/- 0.304 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: 1.381 ppm Count: 112 Average Difference: 0.228 +/- 1.369 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 107 Average Difference: -0.288 +/- 1.157 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 106 Average Difference: -0.046 +/- 0.546 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.742 -0.071 RESID 3 (H): CA 56.018 56.018 56.074 -0.056 RESID 3 (H): CB 31.012 31.012 29.747 1.265 RESID 4 (S): N 113.582 113.582 112.591 0.991 RESID 4 (S): HA 5.476 5.476 5.065 0.411 RESID 4 (S): CA 56.911 56.911 58.036 -1.125 RESID 4 (S): CB 66.007 66.007 66.090 -0.082 RESID 4 (S): H 7.846 7.846 7.875 -0.029 RESID 5 (G): N 106.287 106.287 106.680 -0.393 RESID 5 (G): CA 45.598 45.598 45.490 0.107 RESID 5 (G): H 8.370 8.370 8.071 0.299 RESID 6 (A): N 125.234 125.234 122.586 2.648 RESID 6 (A): HA 4.944 4.944 4.356 0.588 RESID 6 (A): CA 52.724 52.724 52.698 0.026 RESID 6 (A): CB 19.191 19.191 19.377 -0.186 RESID 6 (A): H 8.641 8.641 8.505 0.136 RESID 7 (A): N 120.006 120.006 124.591 -4.585 RESID 7 (A): HA 4.646 4.646 4.130 0.516 RESID 7 (A): CA 51.586 51.586 50.892 0.694 RESID 7 (A): CB 23.812 23.812 21.732 2.080 RESID 7 (A): H 8.383 8.383 8.546 -0.163 RESID 8 (I): N 125.510 125.510 123.909 1.601 RESID 8 (I): HA 4.983 4.983 5.218 -0.235 RESID 8 (I): CA 60.045 60.045 60.533 -0.488 RESID 8 (I): CB 39.721 39.721 38.473 1.248 RESID 8 (I): H 9.350 9.350 8.891 0.459 RESID 9 (F): N 129.603 129.603 128.014 1.589 RESID 9 (F): HA 4.285 4.285 4.465 -0.180 RESID 9 (F): CA 56.230 56.230 55.500 0.730 RESID 9 (F): CB 39.649 39.649 41.247 -1.598 RESID 9 (F): H 8.451 8.451 8.092 0.359 RESID 10 (E): N 126.293 126.293 124.736 1.557 RESID 10 (E): HA 3.170 3.170 3.575 -0.405 RESID 10 (E): CA 56.764 56.764 56.972 -0.208 RESID 10 (E): CB 26.641 26.641 27.492 -0.851 RESID 10 (E): H 8.689 8.689 8.301 0.388 RESID 11 (K): N 104.794 104.794 113.900 -9.106 RESID 11 (K): HA 3.397 3.397 3.988 -0.591 RESID 11 (K): CA 58.589 58.589 56.935 1.654 RESID 11 (K): CB 30.213 30.213 31.108 -0.895 RESID 11 (K): H 7.878 7.878 8.437 -0.559 RESID 12 (V): N 123.788 123.788 119.433 4.355 RESID 12 (V): HA 4.410 4.410 4.280 0.130 RESID 12 (V): CA 61.803 61.803 60.617 1.186 RESID 12 (V): CB 34.310 34.310 35.556 -1.246 RESID 12 (V): H 7.923 7.923 7.504 0.419 RESID 13 (S): N 121.865 121.865 120.467 1.398 RESID 13 (S): HA 4.618 4.618 4.601 0.017 RESID 13 (S): CA 59.724 59.724 59.138 0.586 RESID 13 (S): CB 63.709 63.709 63.449 0.260 RESID 13 (S): H 8.880 8.880 8.845 0.035 RESID 14 (G): N 113.235 113.235 111.042 2.193 RESID 14 (G): CA 46.397 46.397 45.311 1.086 RESID 14 (G): H 8.283 8.283 8.137 0.146 RESID 15 (I): N 123.254 123.254 119.479 3.775 RESID 15 (I): HA 4.807 4.807 4.670 0.137 RESID 15 (I): CA 59.373 59.373 58.447 0.926 RESID 15 (I): CB 41.731 41.731 39.288 2.442 RESID 15 (I): H 8.305 8.305 8.772 -0.467 RESID 16 (I): N 128.582 128.582 126.459 2.123 RESID 16 (I): HA 4.966 4.966 5.303 -0.337 RESID 16 (I): CA 59.827 59.827 59.168 0.659 RESID 16 (I): CB 41.896 41.896 42.028 -0.132 RESID 16 (I): H 9.425 9.425 8.830 0.595 RESID 17 (A): N 128.450 128.450 129.089 -0.639 RESID 17 (A): HA 5.092 5.092 5.209 -0.117 RESID 17 (A): CA 51.225 51.225 50.552 0.673 RESID 17 (A): CB 22.309 22.309 22.194 0.115 RESID 17 (A): H 8.969 8.969 9.193 -0.224 RESID 18 (I): N 122.347 122.347 124.109 -1.762 RESID 18 (I): HA 4.573 4.573 4.697 -0.124 RESID 18 (I): CA 60.692 60.692 60.491 0.201 RESID 18 (I): CB 39.160 39.160 39.455 -0.295 RESID 18 (I): H 8.663 8.663 8.286 0.377 RESID 19 (N): N 128.337 128.337 125.735 2.602 RESID 19 (N): HA 5.065 5.065 4.913 0.152 RESID 19 (N): CA 51.685 51.685 52.499 -0.814 RESID 19 (N): CB 39.666 39.666 40.560 -0.894 RESID 19 (N): H 9.375 9.375 8.839 0.536 RESID 20 (E): N 121.680 121.680 125.641 -3.961 RESID 20 (E): HA 4.692 4.692 4.536 0.156 RESID 20 (E): CA 55.920 55.920 56.139 -0.220 RESID 20 (E): CB 30.883 30.883 29.460 1.423 RESID 20 (E): H 9.037 9.037 8.892 0.145 RESID 21 (D): N 121.002 121.002 119.777 1.225 RESID 21 (D): HA 4.608 4.608 4.629 -0.021 RESID 21 (D): CA 55.496 55.496 55.558 -0.062 RESID 21 (D): CB 40.690 40.690 41.689 -0.999 RESID 21 (D): H 8.715 8.715 8.005 0.710 RESID 22 (V): N 113.093 113.093 119.255 -6.162 RESID 22 (V): HA 4.311 4.311 4.307 0.004 RESID 22 (V): CA 59.108 59.108 59.903 -0.795 RESID 22 (V): CB 34.034 34.034 33.842 0.192 RESID 22 (V): H 6.833 6.833 7.721 -0.888 RESID 23 (S): N 114.961 114.961 124.025 -9.064 RESID 23 (S): HA 4.730 4.730 4.003 0.727 RESID 23 (S): CA 53.648 53.648 61.552 -7.904 RESID 23 (S): CB 64.924 64.924 61.211 3.713 RESID 23 (S): H 8.044 8.044 8.660 -0.616 RESID 24 (P): HA 4.756 4.756 4.171 0.585 RESID 24 (P): CA 62.854 62.854 63.354 -0.500 RESID 24 (P): CB 34.798 34.798 31.635 3.163 RESID 25 (A): N 120.374 120.374 117.949 2.425 RESID 25 (A): HA 4.504 4.504 4.141 0.363 RESID 25 (A): CA 52.535 52.535 52.851 -0.316 RESID 25 (A): CB 20.714 20.714 18.759 1.955 RESID 25 (A): H 7.955 7.955 7.414 0.541 RESID 26 (E): N 115.442 115.442 117.821 -2.379 RESID 26 (E): HA 5.034 5.034 4.653 0.381 RESID 26 (E): CA 54.061 54.061 56.265 -2.204 RESID 26 (E): CB 34.528 34.528 34.159 0.369 RESID 26 (E): H 7.847 7.847 8.090 -0.243 RESID 27 (L): N 124.501 124.501 128.933 -4.432 RESID 27 (L): HA 5.021 5.021 5.302 -0.281 RESID 27 (L): CA 53.585 53.585 53.542 0.043 RESID 27 (L): CB 45.727 45.727 44.468 1.259 RESID 27 (L): H 8.878 8.878 8.323 0.555 RESID 28 (T): N 121.690 121.690 123.254 -1.564 RESID 28 (T): HA 5.200 5.200 4.746 0.454 RESID 28 (T): CA 61.259 61.259 61.727 -0.468 RESID 28 (T): CB 71.693 71.693 70.199 1.494 RESID 28 (T): H 9.264 9.264 9.202 0.062 RESID 29 (W): N 129.692 129.692 129.036 0.656 RESID 29 (W): HA 5.417 5.417 5.500 -0.083 RESID 29 (W): CA 55.805 55.805 55.726 0.079 RESID 29 (W): CB 32.181 32.181 32.449 -0.268 RESID 29 (W): H 9.429 9.429 8.573 0.856 RESID 30 (R): N 126.426 126.426 127.637 -1.211 RESID 30 (R): HA 4.813 4.813 4.587 0.226 RESID 30 (R): CA 53.349 53.349 53.329 0.020 RESID 30 (R): CB 33.832 33.832 31.723 2.109 RESID 30 (R): H 7.602 7.602 8.750 -1.148 RESID 31 (S): N 118.496 118.496 120.351 -1.855 RESID 31 (S): HA 4.108 4.108 4.145 -0.037 RESID 31 (S): CA 57.777 57.777 58.613 -0.836 RESID 31 (S): CB 64.221 64.221 63.149 1.072 RESID 31 (S): H 8.089 8.089 7.874 0.215 RESID 32 (T): N 119.210 119.210 117.284 1.926 RESID 32 (T): HA 3.855 3.855 4.011 -0.156 RESID 32 (T): CA 66.281 66.281 66.005 0.276 RESID 32 (T): CB 68.554 68.554 69.184 -0.630 RESID 32 (T): H 8.542 8.542 8.751 -0.209 RESID 33 (D): N 117.365 117.365 118.768 -1.403 RESID 33 (D): HA 4.614 4.614 4.782 -0.168 RESID 33 (D): CA 54.460 54.460 54.236 0.224 RESID 33 (D): CB 41.103 41.103 40.686 0.417 RESID 33 (D): H 8.220 8.220 8.044 0.176 RESID 34 (G): N 107.685 107.685 109.053 -1.368 RESID 34 (G): CA 45.622 45.622 45.579 0.043 RESID 34 (G): H 8.254 8.254 8.031 0.223 RESID 35 (D): N 118.050 118.050 120.958 -2.908 RESID 35 (D): HA 4.509 4.509 4.616 -0.107 RESID 35 (D): CA 54.826 54.826 54.564 0.262 RESID 35 (D): CB 41.168 41.168 41.559 -0.390 RESID 35 (D): H 8.257 8.257 8.337 -0.080 RESID 36 (K): N 120.447 120.447 120.798 -0.351 RESID 36 (K): HA 4.813 4.813 4.772 0.041 RESID 36 (K): CA 55.533 55.533 55.682 -0.149 RESID 36 (K): CB 35.789 35.789 34.873 0.916 RESID 36 (K): H 7.757 7.757 8.138 -0.381 RESID 37 (V): N 121.785 121.785 124.154 -2.369 RESID 37 (V): HA 5.272 5.272 5.090 0.182 RESID 37 (V): CA 60.276 60.276 60.401 -0.125 RESID 37 (V): CB 35.955 35.955 34.444 1.511 RESID 37 (V): H 8.535 8.535 8.473 0.062 RESID 38 (H): N 126.415 126.415 127.986 -1.571 RESID 38 (H): HA 5.047 5.047 5.053 -0.006 RESID 38 (H): CA 56.077 56.077 55.590 0.487 RESID 38 (H): CB 34.269 34.269 33.732 0.537 RESID 38 (H): H 9.656 9.656 8.947 0.709 RESID 39 (T): N 124.285 124.285 119.408 4.877 RESID 39 (T): HA 5.138 5.138 5.275 -0.137 RESID 39 (T): CA 61.509 61.509 61.443 0.066 RESID 39 (T): CB 71.004 71.004 70.783 0.221 RESID 39 (T): H 8.349 8.349 7.699 0.650 RESID 40 (V): N 126.093 126.093 125.315 0.778 RESID 40 (V): HA 3.906 3.906 4.421 -0.515 RESID 40 (V): CA 60.445 60.445 61.005 -0.561 RESID 40 (V): CB 34.403 34.403 35.174 -0.771 RESID 40 (V): H 9.368 9.368 8.565 0.803 RESID 41 (V): N 130.582 130.582 129.453 1.129 RESID 41 (V): HA 3.973 3.973 4.066 -0.093 RESID 41 (V): CA 63.777 63.777 63.153 0.624 RESID 41 (V): CB 30.955 30.955 31.764 -0.809 RESID 41 (V): H 9.031 9.031 8.621 0.410 RESID 42 (L): N 130.805 130.805 127.702 3.103 RESID 42 (L): HA 3.933 3.933 4.279 -0.346 RESID 42 (L): CA 58.672 58.672 55.713 2.959 RESID 42 (L): CB 40.971 40.971 41.275 -0.304 RESID 42 (L): H 9.178 9.178 8.736 0.442 RESID 43 (S): N 109.190 109.190 113.187 -3.997 RESID 43 (S): HA 3.913 3.913 4.384 -0.471 RESID 43 (S): CA 59.401 59.401 60.687 -1.286 RESID 43 (S): CB 61.407 61.407 63.605 -2.198 RESID 43 (S): H 6.954 6.954 7.744 -0.790 RESID 44 (T): N 110.305 110.305 115.354 -5.049 RESID 44 (T): HA 4.508 4.508 4.147 0.361 RESID 44 (T): CA 62.173 62.173 64.281 -2.108 RESID 44 (T): CB 69.990 69.990 69.020 0.970 RESID 44 (T): H 7.640 7.640 7.763 -0.123 RESID 45 (I): N 120.886 120.886 120.252 0.634 RESID 45 (I): HA 4.307 4.307 4.087 0.220 RESID 45 (I): CA 57.892 57.892 62.868 -4.976 RESID 45 (I): CB 36.526 36.526 37.761 -1.235 RESID 45 (I): H 7.100 7.100 7.812 -0.712 RESID 46 (D): N 126.383 126.383 126.906 -0.523 RESID 46 (D): HA 4.690 4.690 4.747 -0.057 RESID 46 (D): CA 54.787 54.787 54.952 -0.165 RESID 46 (D): CB 44.737 44.737 43.688 1.048 RESID 46 (D): H 9.315 9.315 8.569 0.746 RESID 47 (K): N 112.478 112.478 117.164 -4.686 RESID 47 (K): HA 4.720 4.720 4.601 0.119 RESID 47 (K): CA 54.531 54.531 55.025 -0.494 RESID 47 (K): CB 36.758 36.758 35.096 1.661 RESID 47 (K): H 7.534 7.534 7.511 0.023 RESID 48 (L): N 123.049 123.049 122.008 1.041 RESID 48 (L): HA 5.150 5.150 4.586 0.564 RESID 48 (L): CA 53.196 53.196 54.201 -1.005 RESID 48 (L): CB 44.860 44.860 44.570 0.290 RESID 48 (L): H 8.743 8.743 8.486 0.257 RESID 49 (Q): N 123.258 123.258 120.571 2.687 RESID 49 (Q): HA 5.004 5.004 4.643 0.361 RESID 49 (Q): CA 53.594 53.594 54.814 -1.220 RESID 49 (Q): CB 33.068 33.068 32.771 0.297 RESID 49 (Q): H 9.240 9.240 8.776 0.464 RESID 50 (A): N 123.940 123.940 125.660 -1.720 RESID 50 (A): HA 5.712 5.712 5.167 0.545 RESID 50 (A): CA 50.008 50.008 50.400 -0.392 RESID 50 (A): CB 23.657 23.657 22.281 1.376 RESID 50 (A): H 8.961 8.961 8.320 0.641 RESID 51 (T): N 113.385 113.385 116.742 -3.357 RESID 51 (T): HA 4.400 4.400 4.647 -0.247 RESID 51 (T): CA 59.398 59.398 59.474 -0.076 RESID 51 (T): CB 68.031 68.031 68.882 -0.851 RESID 51 (T): H 8.278 8.278 8.073 0.205 RESID 52 (P): HA 4.613 4.613 4.480 0.133 RESID 52 (P): CA 62.500 62.500 62.399 0.101 RESID 52 (P): CB 32.600 32.600 32.197 0.403 RESID 53 (A): HA 4.044 4.044 4.113 -0.069 RESID 53 (A): CA 54.894 54.894 54.132 0.762 RESID 53 (A): CB 18.087 18.087 18.479 -0.392 RESID 54 (S): N 106.351 106.351 112.474 -6.123 RESID 54 (S): HA 4.249 4.249 4.354 -0.105 RESID 54 (S): CA 58.090 58.090 59.467 -1.377 RESID 54 (S): CB 63.085 63.085 63.182 -0.097 RESID 54 (S): H 7.652 7.652 7.998 -0.346 RESID 55 (S): N 116.965 116.965 116.262 0.703 RESID 55 (S): HA 4.481 4.481 4.363 0.118 RESID 55 (S): CA 57.450 57.450 58.387 -0.937 RESID 55 (S): CB 64.152 64.152 64.072 0.080 RESID 55 (S): H 7.621 7.621 7.570 0.051 RESID 56 (E): N 125.504 125.504 121.558 3.946 RESID 56 (E): HA 4.165 4.165 4.091 0.074 RESID 56 (E): CA 57.790 57.790 58.547 -0.757 RESID 56 (E): CB 29.380 29.380 29.894 -0.514 RESID 56 (E): H 8.900 8.900 8.683 0.217 RESID 57 (K): N 118.852 118.852 117.540 1.312 RESID 57 (K): HA 4.271 4.271 4.532 -0.261 RESID 57 (K): CA 55.301 55.301 55.474 -0.173 RESID 57 (K): CB 33.406 33.406 33.593 -0.187 RESID 57 (K): H 8.046 8.046 7.894 0.152 RESID 58 (M): N 124.569 124.569 122.831 1.738 RESID 58 (M): HA 4.298 4.298 4.626 -0.328 RESID 58 (M): CA 55.097 55.097 55.516 -0.419 RESID 58 (M): CB 34.898 34.898 33.721 1.177 RESID 58 (M): H 8.828 8.828 8.650 0.178 RESID 59 (M): N 120.987 120.987 119.096 1.891 RESID 59 (M): HA 5.770 5.770 4.908 0.862 RESID 59 (M): CA 54.710 54.710 54.857 -0.147 RESID 59 (M): CB 39.417 39.417 37.709 1.708 RESID 59 (M): H 8.373 8.373 8.444 -0.071 RESID 60 (L): N 118.365 118.365 121.823 -3.458 RESID 60 (L): HA 5.601 5.601 4.717 0.884 RESID 60 (L): CA 52.986 52.986 53.678 -0.692 RESID 60 (L): CB 47.341 47.341 45.452 1.889 RESID 60 (L): H 9.029 9.029 8.703 0.326 RESID 61 (R): N 121.269 121.269 125.515 -4.246 RESID 61 (R): HA 5.443 5.443 5.147 0.296 RESID 61 (R): CA 54.634 54.634 54.701 -0.067 RESID 61 (R): CB 34.722 34.722 34.708 0.014 RESID 61 (R): H 6.284 6.284 9.256 -2.972 RESID 62 (L): N 126.662 126.662 123.957 2.705 RESID 62 (L): HA 5.045 5.045 4.643 0.402 RESID 62 (L): CA 54.249 54.249 52.505 1.744 RESID 62 (L): CB 43.062 43.062 44.444 -1.382 RESID 62 (L): H 9.255 9.255 8.766 0.489 RESID 63 (I): N 123.421 123.421 120.975 2.446 RESID 63 (I): HA 4.605 4.605 4.587 0.018 RESID 63 (I): CA 59.838 59.838 58.350 1.488 RESID 63 (I): CB 38.721 38.721 38.083 0.638 RESID 63 (I): H 8.938 8.938 8.086 0.852 RESID 64 (G): N 115.528 115.528 114.928 0.600 RESID 64 (G): CA 45.584 45.584 44.718 0.866 RESID 64 (G): H 9.326 9.326 8.597 0.729 RESID 65 (K): N 119.432 119.432 118.351 1.081 RESID 65 (K): HA 4.289 4.289 4.307 -0.018 RESID 65 (K): CA 56.602 56.602 56.894 -0.292 RESID 65 (K): CB 34.433 34.433 33.824 0.609 RESID 65 (K): H 8.347 8.347 8.285 0.062 RESID 66 (V): N 122.174 122.174 115.674 6.500 RESID 66 (V): HA 4.082 4.082 4.466 -0.384 RESID 66 (V): CA 62.229 62.229 60.397 1.832 RESID 66 (V): CB 33.298 33.298 33.098 0.200 RESID 66 (V): H 8.627 8.627 8.045 0.582 RESID 67 (D): N 125.488 125.488 126.107 -0.619 RESID 67 (D): HA 4.708 4.708 4.705 0.003 RESID 67 (D): CA 53.107 53.107 54.599 -1.492 RESID 67 (D): CB 40.988 40.988 41.845 -0.857 RESID 67 (D): H 8.450 8.450 8.557 -0.107 RESID 68 (E): N 124.482 124.482 121.845 2.637 RESID 68 (E): HA 4.103 4.103 4.072 0.031 RESID 68 (E): CA 57.718 57.718 58.136 -0.418 RESID 68 (E): CB 29.619 29.619 29.728 -0.109 RESID 68 (E): H 8.748 8.748 8.597 0.151 RESID 69 (S): N 115.608 115.608 115.051 0.557 RESID 69 (S): HA 4.321 4.321 4.517 -0.196 RESID 69 (S): CA 60.088 60.088 57.854 2.234 RESID 69 (S): CB 63.235 63.235 62.197 1.038 RESID 69 (S): H 8.488 8.488 8.247 0.241 RESID 70 (K): N 121.729 121.729 120.951 0.778 RESID 70 (K): HA 4.400 4.400 4.393 0.007 RESID 70 (K): CA 55.358 55.358 57.141 -1.783 RESID 70 (K): CB 32.498 32.498 34.119 -1.621 RESID 70 (K): H 7.698 7.698 7.840 -0.142 RESID 71 (K): N 121.014 121.014 117.315 3.699 RESID 71 (K): HA 4.389 4.389 4.567 -0.178 RESID 71 (K): CA 56.609 56.609 55.894 0.715 RESID 71 (K): CB 33.261 33.261 34.769 -1.508 RESID 71 (K): H 7.754 7.754 8.032 -0.278 RESID 72 (R): N 122.136 122.136 122.390 -0.254 RESID 72 (R): HA 4.576 4.576 5.302 -0.726 RESID 72 (R): CA 55.033 55.033 54.897 0.137 RESID 72 (R): CB 32.195 32.195 33.465 -1.270 RESID 72 (R): H 8.400 8.400 8.404 -0.004 RESID 73 (K): N 121.365 121.365 121.801 -0.436 RESID 73 (K): HA 4.881 4.881 4.251 0.630 RESID 73 (K): CA 55.369 55.369 57.184 -1.815 RESID 73 (K): CB 34.567 34.567 31.129 3.438 RESID 73 (K): H 8.399 8.399 8.491 -0.092 RESID 74 (D): N 122.006 122.006 124.491 -2.485 RESID 74 (D): HA 4.640 4.640 4.459 0.181 RESID 74 (D): CA 52.882 52.882 56.392 -3.510 RESID 74 (D): CB 40.407 40.407 41.654 -1.246 RESID 74 (D): H 8.570 8.570 8.633 -0.063 RESID 75 (N): N 116.314 116.314 114.299 2.015 RESID 75 (N): HA 4.541 4.541 4.678 -0.137 RESID 75 (N): CA 54.798 54.798 53.893 0.905 RESID 75 (N): CB 38.242 38.242 38.831 -0.589 RESID 75 (N): H 8.417 8.417 8.000 0.417 RESID 76 (E): N 119.074 119.074 123.292 -4.218 RESID 76 (E): HA 4.372 4.372 4.444 -0.072 RESID 76 (E): CA 56.163 56.163 55.448 0.715 RESID 76 (E): CB 30.203 30.203 28.707 1.496 RESID 76 (E): H 8.166 8.166 8.448 -0.282 RESID 77 (G): N 107.105 107.105 110.337 -3.232 RESID 77 (G): CA 45.278 45.278 45.123 0.154 RESID 77 (G): H 8.115 8.115 7.845 0.270 RESID 78 (N): N 119.847 119.847 120.203 -0.356 RESID 78 (N): HA 4.741 4.741 4.730 0.011 RESID 78 (N): CA 52.832 52.832 52.599 0.233 RESID 78 (N): CB 39.118 39.118 40.750 -1.632 RESID 78 (N): H 8.545 8.545 8.236 0.309 RESID 79 (E): N 121.696 121.696 124.731 -3.035 RESID 79 (E): HA 4.459 4.459 4.794 -0.335 RESID 79 (E): CA 56.747 56.747 56.144 0.603 RESID 79 (E): CB 30.605 30.605 30.818 -0.213 RESID 79 (E): H 8.681 8.681 8.636 0.045 RESID 80 (V): N 123.885 123.885 124.567 -0.682 RESID 80 (V): HA 4.238 4.238 4.440 -0.202 RESID 80 (V): CA 61.531 61.531 61.548 -0.017 RESID 80 (V): CB 33.500 33.500 34.184 -0.684 RESID 80 (V): H 8.551 8.551 8.568 -0.017 RESID 81 (V): N 126.595 126.595 125.663 0.932 RESID 81 (V): HA 4.419 4.419 5.021 -0.602 RESID 81 (V): CA 59.529 59.529 58.632 0.897 RESID 81 (V): CB 32.822 32.822 34.681 -1.859 RESID 81 (V): H 8.397 8.397 8.305 0.092 RESID 82 (P): HA 4.421 4.421 4.443 -0.022 RESID 82 (P): CA 62.661 62.661 62.558 0.103 RESID 82 (P): CB 32.336 32.336 29.160 3.175 RESID 83 (K): N 121.854 121.854 122.016 -0.162 RESID 83 (K): HA 4.562 4.562 4.421 0.141 RESID 83 (K): CA 53.596 53.596 54.178 -0.582 RESID 83 (K): CB 32.408 32.408 31.534 0.874 RESID 83 (K): H 8.309 8.309 8.156 0.153 RESID 84 (P): HA 4.303 4.303 4.569 -0.266 RESID 84 (P): CA 62.543 62.543 62.927 -0.384 RESID 84 (P): CB 32.729 32.729 32.260 0.469 RESID 85 (Q): N 121.286 121.286 122.986 -1.700 RESID 85 (Q): HA 4.143 4.143 4.388 -0.245 RESID 85 (Q): CA 56.055 56.055 55.633 0.422 RESID 85 (Q): CB 29.738 29.738 29.508 0.230 RESID 85 (Q): H 8.461 8.461 8.612 -0.151 RESID 86 (R): N 120.981 120.981 127.025 -6.044 RESID 86 (R): HA 5.167 5.167 4.797 0.370 RESID 86 (R): CA 54.514 54.514 55.454 -0.940 RESID 86 (R): CB 33.327 33.327 30.076 3.251 RESID 86 (R): H 8.247 8.247 8.805 -0.558 RESID 87 (H): N 120.562 120.562 122.299 -1.737 RESID 87 (H): HA 4.724 4.724 5.085 -0.361 RESID 87 (H): CA 54.106 54.106 53.609 0.497 RESID 87 (H): CB 33.449 33.449 31.402 2.046 RESID 87 (H): H 8.613 8.613 8.057 0.556 RESID 88 (M): N 126.389 126.389 118.893 7.496 RESID 88 (M): HA 5.284 5.284 5.245 0.039 RESID 88 (M): CA 54.720 54.720 54.454 0.266 RESID 88 (M): CB 36.014 36.014 35.694 0.320 RESID 88 (M): H 8.732 8.732 8.496 0.236 RESID 89 (F): N 122.260 122.260 120.499 1.761 RESID 89 (F): HA 5.192 5.192 5.019 0.173 RESID 89 (F): CA 56.246 56.246 56.897 -0.651 RESID 89 (F): CB 44.171 44.171 42.986 1.185 RESID 89 (F): H 9.005 9.005 9.519 -0.514 RESID 90 (S): N 115.889 115.889 116.423 -0.534 RESID 90 (S): HA 5.637 5.637 4.834 0.803 RESID 90 (S): CA 56.750 56.750 59.104 -2.354 RESID 90 (S): CB 64.977 64.977 64.465 0.512 RESID 90 (S): H 8.652 8.652 8.992 -0.340 RESID 91 (F): N 120.746 120.746 121.923 -1.177 RESID 91 (F): HA 4.879 4.879 4.769 0.110 RESID 91 (F): CA 57.418 57.418 58.051 -0.633 RESID 91 (F): CB 43.524 43.524 43.405 0.119 RESID 91 (F): H 8.970 8.970 8.195 0.775 RESID 92 (N): N 115.909 115.909 117.482 -1.573 RESID 92 (N): HA 5.091 5.091 4.933 0.158 RESID 92 (N): CA 52.517 52.517 53.205 -0.688 RESID 92 (N): CB 39.934 39.934 39.823 0.111 RESID 92 (N): H 9.113 9.113 8.994 0.119 RESID 93 (N): N 118.503 118.503 117.647 0.856 RESID 93 (N): HA 4.900 4.900 4.969 -0.069 RESID 93 (N): CA 53.078 53.078 53.538 -0.460 RESID 93 (N): CB 41.874 41.874 41.069 0.805 RESID 93 (N): H 7.266 7.266 8.156 -0.890 RESID 94 (R): N 130.177 130.177 125.434 4.743 RESID 94 (R): HA 3.857 3.857 3.977 -0.120 RESID 94 (R): CA 59.154 59.154 59.377 -0.223 RESID 94 (R): CB 30.101 30.101 29.625 0.476 RESID 94 (R): H 9.309 9.309 8.797 0.512 RESID 95 (T): N 115.564 115.564 114.522 1.042 RESID 95 (T): HA 4.008 4.008 4.216 -0.208 RESID 95 (T): CA 66.418 66.418 64.418 2.000 RESID 95 (T): CB 67.841 67.841 68.518 -0.677 RESID 95 (T): H 7.970 7.970 8.157 -0.187 RESID 96 (V): N 121.776 121.776 121.377 0.399 RESID 96 (V): HA 3.777 3.777 3.703 0.074 RESID 96 (V): CA 66.018 66.018 65.969 0.049 RESID 96 (V): CB 32.273 32.273 31.766 0.507 RESID 96 (V): H 7.585 7.585 7.838 -0.253 RESID 97 (M): N 117.500 117.500 119.535 -2.035 RESID 97 (M): HA 2.353 2.353 3.551 -1.198 RESID 97 (M): CA 59.703 59.703 58.966 0.737 RESID 97 (M): CB 32.302 32.302 32.236 0.065 RESID 97 (M): H 7.324 7.324 8.702 -1.378 RESID 98 (D): N 118.161 118.161 119.293 -1.132 RESID 98 (D): HA 4.281 4.281 4.386 -0.105 RESID 98 (D): CA 57.434 57.434 57.536 -0.102 RESID 98 (D): CB 39.964 39.964 40.134 -0.170 RESID 98 (D): H 8.705 8.705 7.839 0.866 RESID 99 (N): N 120.218 120.218 118.382 1.836 RESID 99 (N): HA 4.451 4.451 4.409 0.042 RESID 99 (N): CA 55.838 55.838 56.348 -0.510 RESID 99 (N): CB 38.401 38.401 38.441 -0.040 RESID 99 (N): H 8.094 8.094 7.326 0.768 RESID 100 (I): N 121.139 121.139 119.568 1.571 RESID 100 (I): HA 3.635 3.635 3.709 -0.074 RESID 100 (I): CA 62.888 62.888 64.112 -1.224 RESID 100 (I): CB 35.731 35.731 36.625 -0.894 RESID 100 (I): H 8.035 8.035 7.540 0.495 RESID 101 (K): N 120.778 120.778 120.072 0.706 RESID 101 (K): HA 3.642 3.642 3.927 -0.285 RESID 101 (K): CA 60.381 60.381 59.363 1.018 RESID 101 (K): CB 32.801 32.801 32.184 0.617 RESID 101 (K): H 8.911 8.911 7.424 1.487 RESID 102 (M): N 116.806 116.806 118.327 -1.521 RESID 102 (M): HA 4.183 4.183 4.245 -0.062 RESID 102 (M): CA 58.598 58.598 58.923 -0.325 RESID 102 (M): CB 32.203 32.203 32.772 -0.569 RESID 102 (M): H 8.043 8.043 8.316 -0.273 RESID 103 (T): N 117.934 117.934 117.086 0.848 RESID 103 (T): HA 3.851 3.851 3.936 -0.085 RESID 103 (T): CA 66.460 66.460 66.160 0.300 RESID 103 (T): CB 68.233 68.233 68.484 -0.251 RESID 103 (T): H 7.683 7.683 8.104 -0.421 RESID 104 (L): N 119.371 119.371 121.690 -2.319 RESID 104 (L): HA 3.872 3.872 3.926 -0.054 RESID 104 (L): CA 58.007 58.007 58.931 -0.924 RESID 104 (L): CB 42.997 42.997 41.621 1.376 RESID 104 (L): H 8.542 8.542 8.649 -0.107 RESID 105 (Q): N 118.153 118.153 116.699 1.454 RESID 105 (Q): HA 3.907 3.907 3.907 0.000 RESID 105 (Q): CA 59.305 59.305 59.070 0.235 RESID 105 (Q): CB 28.375 28.375 28.277 0.098 RESID 105 (Q): H 8.726 8.726 7.732 0.994 RESID 106 (Q): N 118.162 118.162 118.741 -0.579 RESID 106 (Q): HA 4.052 4.052 4.089 -0.037 RESID 106 (Q): CA 58.747 58.747 58.390 0.357 RESID 106 (Q): CB 28.417 28.417 28.838 -0.421 RESID 106 (Q): H 7.588 7.588 7.521 0.067 RESID 107 (I): N 120.255 120.255 120.805 -0.550 RESID 107 (I): HA 3.461 3.461 3.474 -0.013 RESID 107 (I): CA 65.536 65.536 65.300 0.236 RESID 107 (I): CB 39.172 39.172 38.071 1.101 RESID 107 (I): H 7.816 7.816 7.647 0.169 RESID 108 (I): N 117.519 117.519 118.160 -0.641 RESID 108 (I): HA 3.789 3.789 3.769 0.020 RESID 108 (I): CA 65.619 65.619 64.801 0.818 RESID 108 (I): CB 38.319 38.319 38.005 0.314 RESID 108 (I): H 8.727 8.727 8.265 0.462 RESID 109 (S): N 114.275 114.275 115.488 -1.213 RESID 109 (S): HA 4.204 4.204 4.274 -0.070 RESID 109 (S): CA 61.715 61.715 61.149 0.566 RESID 109 (S): CB 62.696 62.696 63.390 -0.694 RESID 109 (S): H 7.836 7.836 7.674 0.162 RESID 110 (R): N 121.119 121.119 122.176 -1.057 RESID 110 (R): HA 4.114 4.114 4.013 0.101 RESID 110 (R): CA 58.274 58.274 59.325 -1.051 RESID 110 (R): CB 29.794 29.794 30.232 -0.438 RESID 110 (R): H 7.552 7.552 7.738 -0.186 RESID 111 (Y): N 117.159 117.159 115.349 1.810 RESID 111 (Y): HA 4.771 4.771 4.644 0.127 RESID 111 (Y): CA 57.679 57.679 56.746 0.933 RESID 111 (Y): CB 37.584 37.584 36.936 0.648 RESID 111 (Y): H 7.455 7.455 7.414 0.041 RESID 112 (K): N 121.022 121.022 121.380 -0.358 RESID 112 (K): HA 4.350 4.350 4.312 0.038 RESID 112 (K): CA 57.422 57.422 58.164 -0.742 RESID 112 (K): CB 32.969 32.969 33.174 -0.205 RESID 112 (K): H 7.767 7.767 7.769 -0.002 RESID 113 (D): N 120.691 120.691 115.475 5.216 RESID 113 (D): HA 4.622 4.622 4.759 -0.137 RESID 113 (D): CA 54.316 54.316 54.374 -0.058 RESID 113 (D): CB 41.040 41.040 41.428 -0.388 RESID 113 (D): H 8.284 8.284 8.142 0.142 RESID 114 (A): N 123.637 123.637 122.788 0.849 RESID 114 (A): HA 4.341 4.341 4.384 -0.043 RESID 114 (A): CA 52.958 52.958 52.895 0.063 RESID 114 (A): CB 18.898 18.898 19.705 -0.807 RESID 114 (A): H 8.025 8.025 7.861 0.164 N HA C CA CB H RESID 4 (S): 0.991 0.411 ----- -1.125 -0.082 -0.029 RESID 5 (G): -0.393 ----- ----- 0.107 ----- 0.299 RESID 6 (A): 2.648 0.588 ----- 0.026 -0.186 0.136 RESID 7 (A): -4.585 0.516 ----- 0.694 2.080 -0.163 RESID 8 (I): 1.601 -0.235 ----- -0.488 1.248 0.459 RESID 9 (F): 1.589 -0.180 ----- 0.730 -1.598 0.359 RESID 10 (E): 1.557 -0.405 ----- -0.208 -0.851 0.388 RESID 11 (K): -9.106 -0.591 ----- 1.654 -0.895 -0.559 RESID 12 (V): 4.355 0.130 ----- 1.186 -1.246 0.419 RESID 13 (S): 1.398 0.017 ----- 0.586 0.260 0.035 RESID 14 (G): 2.193 ----- ----- 1.086 ----- 0.146 RESID 15 (I): 3.775 0.137 ----- 0.926 2.442 -0.467 RESID 16 (I): 2.123 -0.337 ----- 0.659 -0.132 0.595 RESID 17 (A): -0.639 -0.117 ----- 0.673 0.115 -0.224 RESID 18 (I): -1.762 -0.124 ----- 0.201 -0.295 0.377 RESID 19 (N): 2.602 0.152 ----- -0.814 -0.894 0.536 RESID 20 (E): -3.961 0.156 ----- -0.220 1.423 0.145 RESID 21 (D): 1.225 -0.021 ----- -0.062 -0.999 0.710 RESID 22 (V): -6.162 0.004 ----- -0.795 0.192 -0.888 RESID 23 (S): -9.064 0.727 ----- -7.904 3.713 -0.616 RESID 24 (P): ----- 0.585 ----- -0.500 3.163 ----- RESID 25 (A): 2.425 0.363 ----- -0.316 1.955 0.541 RESID 26 (E): -2.379 0.381 ----- -2.204 0.369 -0.243 RESID 27 (L): -4.432 -0.281 ----- 0.043 1.259 0.555 RESID 28 (T): -1.564 0.454 ----- -0.468 1.494 0.062 RESID 29 (W): 0.656 -0.083 ----- 0.079 -0.268 0.856 RESID 30 (R): -1.211 0.226 ----- 0.020 2.109 -1.148 RESID 31 (S): -1.855 -0.037 ----- -0.836 1.072 0.215 RESID 32 (T): 1.926 -0.156 ----- 0.276 -0.630 -0.209 RESID 33 (D): -1.403 -0.168 ----- 0.224 0.417 0.176 RESID 34 (G): -1.368 ----- ----- 0.043 ----- 0.223 RESID 35 (D): -2.908 -0.107 ----- 0.262 -0.390 -0.080 RESID 36 (K): -0.351 0.041 ----- -0.149 0.916 -0.381 RESID 37 (V): -2.369 0.182 ----- -0.125 1.511 0.062 RESID 38 (H): -1.571 -0.006 ----- 0.487 0.537 0.709 RESID 39 (T): 4.877 -0.137 ----- 0.066 0.221 0.650 RESID 40 (V): 0.778 -0.515 ----- -0.561 -0.771 0.803 RESID 41 (V): 1.129 -0.093 ----- 0.624 -0.809 0.410 RESID 42 (L): 3.103 -0.346 ----- 2.959 -0.304 0.442 RESID 43 (S): -3.997 -0.471 ----- -1.286 -2.198 -0.790 RESID 44 (T): -5.049 0.361 ----- -2.108 0.970 -0.123 RESID 45 (I): 0.634 0.220 ----- -4.976 -1.235 -0.712 RESID 46 (D): -0.523 -0.057 ----- -0.165 1.048 0.746 RESID 47 (K): -4.686 0.119 ----- -0.494 1.661 0.023 RESID 48 (L): 1.041 0.564 ----- -1.005 0.290 0.257 RESID 49 (Q): 2.687 0.361 ----- -1.220 0.297 0.464 RESID 50 (A): -1.720 0.545 ----- -0.392 1.376 0.641 RESID 51 (T): -3.357 -0.247 ----- -0.076 -0.851 0.205 RESID 52 (P): ----- 0.133 ----- 0.101 0.403 ----- RESID 53 (A): ----- -0.069 ----- 0.762 -0.392 ----- RESID 54 (S): -6.123 -0.105 ----- -1.377 -0.097 -0.346 RESID 55 (S): 0.703 0.118 ----- -0.937 0.080 0.051 RESID 56 (E): 3.946 0.074 ----- -0.757 -0.514 0.217 RESID 57 (K): 1.312 -0.261 ----- -0.173 -0.187 0.152 RESID 58 (M): 1.738 -0.328 ----- -0.419 1.177 0.178 RESID 59 (M): 1.891 0.862 ----- -0.147 1.708 -0.071 RESID 60 (L): -3.458 0.884 ----- -0.692 1.889 0.326 RESID 61 (R): -4.246 0.296 ----- -0.067 0.014 -2.972 RESID 62 (L): 2.705 0.402 ----- 1.744 -1.382 0.489 RESID 63 (I): 2.446 0.018 ----- 1.488 0.638 0.852 RESID 64 (G): 0.600 ----- ----- 0.866 ----- 0.729 RESID 65 (K): 1.081 -0.018 ----- -0.292 0.609 0.062 RESID 66 (V): 6.500 -0.384 ----- 1.832 0.200 0.582 RESID 67 (D): -0.619 0.003 ----- -1.492 -0.857 -0.107 RESID 68 (E): 2.637 0.031 ----- -0.418 -0.109 0.151 RESID 69 (S): 0.557 -0.196 ----- 2.234 1.038 0.241 RESID 70 (K): 0.778 0.007 ----- -1.783 -1.621 -0.142 RESID 71 (K): 3.699 -0.178 ----- 0.715 -1.508 -0.278 RESID 72 (R): -0.254 -0.726 ----- 0.137 -1.270 -0.004 RESID 73 (K): -0.436 0.630 ----- -1.815 3.438 -0.092 RESID 74 (D): -2.485 0.181 ----- -3.510 -1.246 -0.063 RESID 75 (N): 2.015 -0.137 ----- 0.905 -0.589 0.417 RESID 76 (E): -4.218 -0.072 ----- 0.715 1.496 -0.282 RESID 77 (G): -3.232 ----- ----- 0.154 ----- 0.270 RESID 78 (N): -0.356 0.011 ----- 0.233 -1.632 0.309 RESID 79 (E): -3.035 -0.335 ----- 0.603 -0.213 0.045 RESID 80 (V): -0.682 -0.202 ----- -0.017 -0.684 -0.017 RESID 81 (V): 0.932 -0.602 ----- 0.897 -1.859 0.092 RESID 82 (P): ----- -0.022 ----- 0.103 3.175 ----- RESID 83 (K): -0.162 0.141 ----- -0.582 0.874 0.153 RESID 84 (P): ----- -0.266 ----- -0.384 0.469 ----- RESID 85 (Q): -1.700 -0.245 ----- 0.422 0.230 -0.151 RESID 86 (R): -6.044 0.370 ----- -0.940 3.251 -0.558 RESID 87 (H): -1.737 -0.361 ----- 0.497 2.046 0.556 RESID 88 (M): 7.496 0.039 ----- 0.266 0.320 0.236 RESID 89 (F): 1.761 0.173 ----- -0.651 1.185 -0.514 RESID 90 (S): -0.534 0.803 ----- -2.354 0.512 -0.340 RESID 91 (F): -1.177 0.110 ----- -0.633 0.119 0.775 RESID 92 (N): -1.573 0.158 ----- -0.688 0.111 0.119 RESID 93 (N): 0.856 -0.069 ----- -0.460 0.805 -0.890 RESID 94 (R): 4.743 -0.120 ----- -0.223 0.476 0.512 RESID 95 (T): 1.042 -0.208 ----- 2.000 -0.677 -0.187 RESID 96 (V): 0.399 0.074 ----- 0.049 0.507 -0.253 RESID 97 (M): -2.035 -1.198 ----- 0.737 0.065 -1.378 RESID 98 (D): -1.132 -0.105 ----- -0.102 -0.170 0.866 RESID 99 (N): 1.836 0.042 ----- -0.510 -0.040 0.768 RESID 100 (I): 1.571 -0.074 ----- -1.224 -0.894 0.495 RESID 101 (K): 0.706 -0.285 ----- 1.018 0.617 1.487 RESID 102 (M): -1.521 -0.062 ----- -0.325 -0.569 -0.273 RESID 103 (T): 0.848 -0.085 ----- 0.300 -0.251 -0.421 RESID 104 (L): -2.319 -0.054 ----- -0.924 1.376 -0.107 RESID 105 (Q): 1.454 0.000 ----- 0.235 0.098 0.994 RESID 106 (Q): -0.579 -0.037 ----- 0.357 -0.421 0.067 RESID 107 (I): -0.550 -0.013 ----- 0.236 1.101 0.169 RESID 108 (I): -0.641 0.020 ----- 0.818 0.314 0.462 RESID 109 (S): -1.213 -0.070 ----- 0.566 -0.694 0.162 RESID 110 (R): -1.057 0.101 ----- -1.051 -0.438 -0.186 RESID 111 (Y): 1.810 0.127 ----- 0.933 0.648 0.041 RESID 112 (K): -0.358 0.038 ----- -0.742 -0.205 -0.002 RESID 113 (D): 5.216 -0.137 ----- -0.058 -0.388 0.142 RESID 114 (A): 0.849 -0.043 ----- 0.063 -0.807 0.164 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 106 Average Difference: 0.193 +/- 2.929 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 117 Average Difference: -0.013 +/- 0.328 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: 1.296 ppm Count: 112 Average Difference: 0.167 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 107 Average Difference: -0.281 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 106 Average Difference: -0.092 +/- 0.554 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.584 0.087 RESID 3 (H): CA 56.018 56.018 56.060 -0.042 RESID 3 (H): CB 31.012 31.012 28.993 2.019 RESID 4 (S): N 113.582 113.582 118.324 -4.742 RESID 4 (S): HA 5.476 5.476 5.450 0.026 RESID 4 (S): CA 56.911 56.911 57.093 -0.182 RESID 4 (S): CB 66.007 66.007 66.774 -0.767 RESID 4 (S): H 7.846 7.846 8.071 -0.225 RESID 5 (G): N 106.287 106.287 107.470 -1.183 RESID 5 (G): CA 45.598 45.598 45.389 0.209 RESID 5 (G): H 8.370 8.370 8.386 -0.016 RESID 6 (A): N 125.234 125.234 125.073 0.161 RESID 6 (A): HA 4.944 4.944 4.572 0.372 RESID 6 (A): CA 52.724 52.724 52.509 0.215 RESID 6 (A): CB 19.191 19.191 18.657 0.534 RESID 6 (A): H 8.641 8.641 8.670 -0.029 RESID 7 (A): N 120.006 120.006 126.487 -6.481 RESID 7 (A): HA 4.646 4.646 4.400 0.246 RESID 7 (A): CA 51.586 51.586 49.141 2.445 RESID 7 (A): CB 23.812 23.812 22.130 1.682 RESID 7 (A): H 8.383 8.383 7.934 0.449 RESID 8 (I): N 125.510 125.510 122.833 2.677 RESID 8 (I): HA 4.983 4.983 5.322 -0.339 RESID 8 (I): CA 60.045 60.045 60.573 -0.528 RESID 8 (I): CB 39.721 39.721 38.853 0.868 RESID 8 (I): H 9.350 9.350 7.937 1.413 RESID 9 (F): N 129.603 129.603 127.862 1.741 RESID 9 (F): HA 4.285 4.285 4.743 -0.458 RESID 9 (F): CA 56.230 56.230 56.012 0.218 RESID 9 (F): CB 39.649 39.649 42.300 -2.651 RESID 9 (F): H 8.451 8.451 8.095 0.356 RESID 10 (E): N 126.293 126.293 124.515 1.778 RESID 10 (E): HA 3.170 3.170 3.574 -0.404 RESID 10 (E): CA 56.764 56.764 56.882 -0.118 RESID 10 (E): CB 26.641 26.641 27.721 -1.080 RESID 10 (E): H 8.689 8.689 8.496 0.193 RESID 11 (K): N 104.794 104.794 110.768 -5.974 RESID 11 (K): HA 3.397 3.397 3.885 -0.488 RESID 11 (K): CA 58.589 58.589 57.329 1.260 RESID 11 (K): CB 30.213 30.213 30.989 -0.776 RESID 11 (K): H 7.878 7.878 8.285 -0.407 RESID 12 (V): N 123.788 123.788 119.373 4.415 RESID 12 (V): HA 4.410 4.410 4.328 0.082 RESID 12 (V): CA 61.803 61.803 60.758 1.045 RESID 12 (V): CB 34.310 34.310 35.301 -0.991 RESID 12 (V): H 7.923 7.923 7.350 0.573 RESID 13 (S): N 121.865 121.865 122.887 -1.022 RESID 13 (S): HA 4.618 4.618 4.600 0.018 RESID 13 (S): CA 59.724 59.724 59.185 0.539 RESID 13 (S): CB 63.709 63.709 62.769 0.940 RESID 13 (S): H 8.880 8.880 9.040 -0.160 RESID 14 (G): N 113.235 113.235 113.026 0.209 RESID 14 (G): CA 46.397 46.397 44.105 2.292 RESID 14 (G): H 8.283 8.283 8.264 0.019 RESID 15 (I): N 123.254 123.254 118.851 4.403 RESID 15 (I): HA 4.807 4.807 4.470 0.337 RESID 15 (I): CA 59.373 59.373 58.372 1.001 RESID 15 (I): CB 41.731 41.731 39.256 2.475 RESID 15 (I): H 8.305 8.305 8.675 -0.370 RESID 16 (I): N 128.582 128.582 127.020 1.562 RESID 16 (I): HA 4.966 4.966 5.054 -0.088 RESID 16 (I): CA 59.827 59.827 59.288 0.539 RESID 16 (I): CB 41.896 41.896 41.559 0.337 RESID 16 (I): H 9.425 9.425 8.737 0.688 RESID 17 (A): N 128.450 128.450 130.979 -2.529 RESID 17 (A): HA 5.092 5.092 5.248 -0.156 RESID 17 (A): CA 51.225 51.225 50.352 0.872 RESID 17 (A): CB 22.309 22.309 21.995 0.314 RESID 17 (A): H 8.969 8.969 9.270 -0.301 RESID 18 (I): N 122.347 122.347 124.364 -2.017 RESID 18 (I): HA 4.573 4.573 4.664 -0.091 RESID 18 (I): CA 60.692 60.692 60.630 0.062 RESID 18 (I): CB 39.160 39.160 39.361 -0.201 RESID 18 (I): H 8.663 8.663 8.889 -0.226 RESID 19 (N): N 128.337 128.337 125.002 3.335 RESID 19 (N): HA 5.065 5.065 4.992 0.073 RESID 19 (N): CA 51.685 51.685 51.955 -0.270 RESID 19 (N): CB 39.666 39.666 41.148 -1.482 RESID 19 (N): H 9.375 9.375 8.506 0.869 RESID 20 (E): N 121.680 121.680 125.185 -3.505 RESID 20 (E): HA 4.692 4.692 4.536 0.156 RESID 20 (E): CA 55.920 55.920 56.179 -0.259 RESID 20 (E): CB 30.883 30.883 29.587 1.296 RESID 20 (E): H 9.037 9.037 8.852 0.184 RESID 21 (D): N 121.002 121.002 119.474 1.528 RESID 21 (D): HA 4.608 4.608 4.565 0.043 RESID 21 (D): CA 55.496 55.496 55.990 -0.494 RESID 21 (D): CB 40.690 40.690 41.189 -0.499 RESID 21 (D): H 8.715 8.715 7.882 0.833 RESID 22 (V): N 113.093 113.093 120.606 -7.513 RESID 22 (V): HA 4.311 4.311 4.228 0.083 RESID 22 (V): CA 59.108 59.108 61.010 -1.902 RESID 22 (V): CB 34.034 34.034 33.523 0.511 RESID 22 (V): H 6.833 6.833 7.760 -0.927 RESID 23 (S): N 114.961 114.961 124.965 -10.004 RESID 23 (S): HA 4.730 4.730 4.366 0.364 RESID 23 (S): CA 53.648 53.648 62.424 -8.776 RESID 23 (S): CB 64.924 64.924 60.472 4.452 RESID 23 (S): H 8.044 8.044 8.880 -0.836 RESID 24 (P): HA 4.756 4.756 3.770 0.986 RESID 24 (P): CA 62.854 62.854 62.630 0.224 RESID 24 (P): CB 34.798 34.798 30.992 3.806 RESID 25 (A): N 120.374 120.374 118.429 1.945 RESID 25 (A): HA 4.504 4.504 4.114 0.390 RESID 25 (A): CA 52.535 52.535 53.201 -0.666 RESID 25 (A): CB 20.714 20.714 18.683 2.031 RESID 25 (A): H 7.955 7.955 7.483 0.472 RESID 26 (E): N 115.442 115.442 117.551 -2.109 RESID 26 (E): HA 5.034 5.034 4.860 0.174 RESID 26 (E): CA 54.061 54.061 55.633 -1.572 RESID 26 (E): CB 34.528 34.528 35.259 -0.731 RESID 26 (E): H 7.847 7.847 8.141 -0.294 RESID 27 (L): N 124.501 124.501 124.327 0.174 RESID 27 (L): HA 5.021 5.021 5.013 0.008 RESID 27 (L): CA 53.585 53.585 53.708 -0.123 RESID 27 (L): CB 45.727 45.727 44.918 0.809 RESID 27 (L): H 8.878 8.878 8.944 -0.066 RESID 28 (T): N 121.690 121.690 123.582 -1.892 RESID 28 (T): HA 5.200 5.200 4.918 0.282 RESID 28 (T): CA 61.259 61.259 62.300 -1.041 RESID 28 (T): CB 71.693 71.693 70.606 1.087 RESID 28 (T): H 9.264 9.264 9.070 0.194 RESID 29 (W): N 129.692 129.692 127.647 2.045 RESID 29 (W): HA 5.417 5.417 5.444 -0.027 RESID 29 (W): CA 55.805 55.805 56.121 -0.316 RESID 29 (W): CB 32.181 32.181 32.916 -0.735 RESID 29 (W): H 9.429 9.429 8.466 0.963 RESID 30 (R): N 126.426 126.426 127.784 -1.358 RESID 30 (R): HA 4.813 4.813 4.663 0.150 RESID 30 (R): CA 53.349 53.349 53.218 0.131 RESID 30 (R): CB 33.832 33.832 32.205 1.627 RESID 30 (R): H 7.602 7.602 9.104 -1.502 RESID 31 (S): N 118.496 118.496 120.184 -1.688 RESID 31 (S): HA 4.108 4.108 3.798 0.310 RESID 31 (S): CA 57.777 57.777 58.800 -1.023 RESID 31 (S): CB 64.221 64.221 63.373 0.848 RESID 31 (S): H 8.089 8.089 8.055 0.034 RESID 32 (T): N 119.210 119.210 119.112 0.098 RESID 32 (T): HA 3.855 3.855 4.143 -0.288 RESID 32 (T): CA 66.281 66.281 65.864 0.417 RESID 32 (T): CB 68.554 68.554 69.245 -0.691 RESID 32 (T): H 8.542 8.542 8.843 -0.301 RESID 33 (D): N 117.365 117.365 119.651 -2.286 RESID 33 (D): HA 4.614 4.614 4.755 -0.141 RESID 33 (D): CA 54.460 54.460 53.854 0.606 RESID 33 (D): CB 41.103 41.103 41.040 0.063 RESID 33 (D): H 8.220 8.220 8.225 -0.005 RESID 34 (G): N 107.685 107.685 108.259 -0.574 RESID 34 (G): CA 45.622 45.622 44.758 0.865 RESID 34 (G): H 8.254 8.254 7.722 0.532 RESID 35 (D): N 118.050 118.050 119.442 -1.392 RESID 35 (D): HA 4.509 4.509 4.703 -0.194 RESID 35 (D): CA 54.826 54.826 53.861 0.965 RESID 35 (D): CB 41.168 41.168 42.436 -1.268 RESID 35 (D): H 8.257 8.257 8.418 -0.161 RESID 36 (K): N 120.447 120.447 121.072 -0.625 RESID 36 (K): HA 4.813 4.813 4.739 0.074 RESID 36 (K): CA 55.533 55.533 55.038 0.495 RESID 36 (K): CB 35.789 35.789 33.876 1.913 RESID 36 (K): H 7.757 7.757 7.983 -0.226 RESID 37 (V): N 121.785 121.785 123.644 -1.859 RESID 37 (V): HA 5.272 5.272 5.335 -0.063 RESID 37 (V): CA 60.276 60.276 60.782 -0.506 RESID 37 (V): CB 35.955 35.955 34.999 0.956 RESID 37 (V): H 8.535 8.535 8.593 -0.058 RESID 38 (H): N 126.415 126.415 124.658 1.757 RESID 38 (H): HA 5.047 5.047 5.070 -0.023 RESID 38 (H): CA 56.077 56.077 54.201 1.876 RESID 38 (H): CB 34.269 34.269 33.167 1.102 RESID 38 (H): H 9.656 9.656 9.065 0.591 RESID 39 (T): N 124.285 124.285 117.793 6.492 RESID 39 (T): HA 5.138 5.138 4.845 0.293 RESID 39 (T): CA 61.509 61.509 61.203 0.306 RESID 39 (T): CB 71.004 71.004 70.278 0.726 RESID 39 (T): H 8.349 8.349 8.430 -0.081 RESID 40 (V): N 126.093 126.093 124.831 1.262 RESID 40 (V): HA 3.906 3.906 4.407 -0.501 RESID 40 (V): CA 60.445 60.445 59.658 0.787 RESID 40 (V): CB 34.403 34.403 35.130 -0.728 RESID 40 (V): H 9.368 9.368 8.409 0.959 RESID 41 (V): N 130.582 130.582 129.078 1.504 RESID 41 (V): HA 3.973 3.973 4.100 -0.127 RESID 41 (V): CA 63.777 63.777 63.757 0.020 RESID 41 (V): CB 30.955 30.955 31.478 -0.523 RESID 41 (V): H 9.031 9.031 8.595 0.436 RESID 42 (L): N 130.805 130.805 127.620 3.185 RESID 42 (L): HA 3.933 3.933 4.251 -0.318 RESID 42 (L): CA 58.672 58.672 55.702 2.970 RESID 42 (L): CB 40.971 40.971 41.379 -0.408 RESID 42 (L): H 9.178 9.178 8.154 1.024 RESID 43 (S): N 109.190 109.190 111.836 -2.646 RESID 43 (S): HA 3.913 3.913 4.429 -0.516 RESID 43 (S): CA 59.401 59.401 60.051 -0.650 RESID 43 (S): CB 61.407 61.407 63.514 -2.107 RESID 43 (S): H 6.954 6.954 8.032 -1.078 RESID 44 (T): N 110.305 110.305 116.076 -5.771 RESID 44 (T): HA 4.508 4.508 4.118 0.390 RESID 44 (T): CA 62.173 62.173 64.541 -2.368 RESID 44 (T): CB 69.990 69.990 69.229 0.761 RESID 44 (T): H 7.640 7.640 7.474 0.166 RESID 45 (I): N 120.886 120.886 121.036 -0.150 RESID 45 (I): HA 4.307 4.307 3.909 0.398 RESID 45 (I): CA 57.892 57.892 63.002 -5.110 RESID 45 (I): CB 36.526 36.526 37.669 -1.143 RESID 45 (I): H 7.100 7.100 7.846 -0.746 RESID 46 (D): N 126.383 126.383 127.231 -0.848 RESID 46 (D): HA 4.690 4.690 4.771 -0.081 RESID 46 (D): CA 54.787 54.787 54.843 -0.056 RESID 46 (D): CB 44.737 44.737 43.355 1.382 RESID 46 (D): H 9.315 9.315 9.058 0.257 RESID 47 (K): N 112.478 112.478 117.237 -4.759 RESID 47 (K): HA 4.720 4.720 4.736 -0.016 RESID 47 (K): CA 54.531 54.531 54.624 -0.093 RESID 47 (K): CB 36.758 36.758 36.321 0.437 RESID 47 (K): H 7.534 7.534 7.746 -0.212 RESID 48 (L): N 123.049 123.049 121.055 1.994 RESID 48 (L): HA 5.150 5.150 4.579 0.572 RESID 48 (L): CA 53.196 53.196 54.510 -1.313 RESID 48 (L): CB 44.860 44.860 44.187 0.673 RESID 48 (L): H 8.743 8.743 8.459 0.284 RESID 49 (Q): N 123.258 123.258 124.091 -0.833 RESID 49 (Q): HA 5.004 5.004 4.778 0.226 RESID 49 (Q): CA 53.594 53.594 54.891 -1.296 RESID 49 (Q): CB 33.068 33.068 33.097 -0.029 RESID 49 (Q): H 9.240 9.240 8.433 0.807 RESID 50 (A): N 123.940 123.940 124.852 -0.912 RESID 50 (A): HA 5.712 5.712 5.254 0.458 RESID 50 (A): CA 50.008 50.008 50.785 -0.777 RESID 50 (A): CB 23.657 23.657 22.295 1.362 RESID 50 (A): H 8.961 8.961 8.386 0.575 RESID 51 (T): N 113.385 113.385 113.595 -0.210 RESID 51 (T): HA 4.400 4.400 4.718 -0.318 RESID 51 (T): CA 59.398 59.398 59.696 -0.298 RESID 51 (T): CB 68.031 68.031 69.034 -1.003 RESID 51 (T): H 8.278 8.278 8.259 0.019 RESID 52 (P): HA 4.613 4.613 4.414 0.199 RESID 52 (P): CA 62.500 62.500 62.423 0.077 RESID 52 (P): CB 32.600 32.600 32.329 0.271 RESID 53 (A): HA 4.044 4.044 4.141 -0.097 RESID 53 (A): CA 54.894 54.894 54.205 0.689 RESID 53 (A): CB 18.087 18.087 18.653 -0.566 RESID 54 (S): N 106.351 106.351 111.070 -4.719 RESID 54 (S): HA 4.249 4.249 4.326 -0.077 RESID 54 (S): CA 58.090 58.090 59.532 -1.442 RESID 54 (S): CB 63.085 63.085 63.226 -0.141 RESID 54 (S): H 7.652 7.652 8.108 -0.456 RESID 55 (S): N 116.965 116.965 117.007 -0.042 RESID 55 (S): HA 4.481 4.481 4.489 -0.008 RESID 55 (S): CA 57.450 57.450 59.066 -1.616 RESID 55 (S): CB 64.152 64.152 64.062 0.090 RESID 55 (S): H 7.621 7.621 7.458 0.163 RESID 56 (E): N 125.504 125.504 124.472 1.032 RESID 56 (E): HA 4.165 4.165 4.069 0.096 RESID 56 (E): CA 57.790 57.790 59.020 -1.230 RESID 56 (E): CB 29.380 29.380 30.092 -0.712 RESID 56 (E): H 8.900 8.900 8.772 0.128 RESID 57 (K): N 118.852 118.852 119.355 -0.503 RESID 57 (K): HA 4.271 4.271 4.320 -0.049 RESID 57 (K): CA 55.301 55.301 55.411 -0.110 RESID 57 (K): CB 33.406 33.406 31.274 2.131 RESID 57 (K): H 8.046 8.046 8.074 -0.028 RESID 58 (M): N 124.569 124.569 123.325 1.244 RESID 58 (M): HA 4.298 4.298 4.628 -0.330 RESID 58 (M): CA 55.097 55.097 55.426 -0.329 RESID 58 (M): CB 34.898 34.898 32.988 1.910 RESID 58 (M): H 8.828 8.828 7.816 1.012 RESID 59 (M): N 120.987 120.987 120.620 0.367 RESID 59 (M): HA 5.770 5.770 5.126 0.644 RESID 59 (M): CA 54.710 54.710 55.152 -0.442 RESID 59 (M): CB 39.417 39.417 37.615 1.802 RESID 59 (M): H 8.373 8.373 8.213 0.160 RESID 60 (L): N 118.365 118.365 121.073 -2.708 RESID 60 (L): HA 5.601 5.601 4.839 0.762 RESID 60 (L): CA 52.986 52.986 54.209 -1.223 RESID 60 (L): CB 47.341 47.341 45.365 1.976 RESID 60 (L): H 9.029 9.029 8.470 0.559 RESID 61 (R): N 121.269 121.269 123.568 -2.299 RESID 61 (R): HA 5.443 5.443 5.344 0.099 RESID 61 (R): CA 54.634 54.634 54.957 -0.323 RESID 61 (R): CB 34.722 34.722 32.938 1.784 RESID 61 (R): H 6.284 6.284 9.277 -2.993 RESID 62 (L): N 126.662 126.662 127.536 -0.874 RESID 62 (L): HA 5.045 5.045 4.522 0.523 RESID 62 (L): CA 54.249 54.249 53.902 0.347 RESID 62 (L): CB 43.062 43.062 43.225 -0.163 RESID 62 (L): H 9.255 9.255 9.264 -0.009 RESID 63 (I): N 123.421 123.421 122.601 0.820 RESID 63 (I): HA 4.605 4.605 4.764 -0.159 RESID 63 (I): CA 59.838 59.838 58.576 1.262 RESID 63 (I): CB 38.721 38.721 37.194 1.527 RESID 63 (I): H 8.938 8.938 7.897 1.041 RESID 64 (G): N 115.528 115.528 115.261 0.267 RESID 64 (G): CA 45.584 45.584 45.028 0.556 RESID 64 (G): H 9.326 9.326 8.776 0.550 RESID 65 (K): N 119.432 119.432 118.012 1.420 RESID 65 (K): HA 4.289 4.289 4.481 -0.192 RESID 65 (K): CA 56.602 56.602 56.060 0.542 RESID 65 (K): CB 34.433 34.433 34.773 -0.340 RESID 65 (K): H 8.347 8.347 7.875 0.472 RESID 66 (V): N 122.174 122.174 119.058 3.116 RESID 66 (V): HA 4.082 4.082 4.298 -0.216 RESID 66 (V): CA 62.229 62.229 61.519 0.710 RESID 66 (V): CB 33.298 33.298 33.515 -0.217 RESID 66 (V): H 8.627 8.627 8.292 0.335 RESID 67 (D): N 125.488 125.488 124.624 0.864 RESID 67 (D): HA 4.708 4.708 4.731 -0.023 RESID 67 (D): CA 53.107 53.107 53.777 -0.670 RESID 67 (D): CB 40.988 40.988 42.331 -1.343 RESID 67 (D): H 8.450 8.450 8.566 -0.116 RESID 68 (E): N 124.482 124.482 122.906 1.576 RESID 68 (E): HA 4.103 4.103 4.517 -0.414 RESID 68 (E): CA 57.718 57.718 56.335 1.383 RESID 68 (E): CB 29.619 29.619 29.436 0.183 RESID 68 (E): H 8.748 8.748 8.744 0.004 RESID 69 (S): N 115.608 115.608 112.460 3.148 RESID 69 (S): HA 4.321 4.321 4.620 -0.299 RESID 69 (S): CA 60.088 60.088 58.387 1.701 RESID 69 (S): CB 63.235 63.235 62.459 0.776 RESID 69 (S): H 8.488 8.488 8.398 0.090 RESID 70 (K): N 121.729 121.729 121.751 -0.022 RESID 70 (K): HA 4.400 4.400 4.377 0.023 RESID 70 (K): CA 55.358 55.358 56.286 -0.928 RESID 70 (K): CB 32.498 32.498 33.471 -0.973 RESID 70 (K): H 7.698 7.698 7.776 -0.078 RESID 71 (K): N 121.014 121.014 119.259 1.755 RESID 71 (K): HA 4.389 4.389 3.978 0.411 RESID 71 (K): CA 56.609 56.609 56.768 -0.159 RESID 71 (K): CB 33.261 33.261 31.708 1.553 RESID 71 (K): H 7.754 7.754 8.336 -0.582 RESID 72 (R): N 122.136 122.136 123.448 -1.312 RESID 72 (R): HA 4.576 4.576 4.261 0.315 RESID 72 (R): CA 55.033 55.033 55.633 -0.600 RESID 72 (R): CB 32.195 32.195 31.639 0.556 RESID 72 (R): H 8.400 8.400 8.358 0.042 RESID 73 (K): N 121.365 121.365 118.079 3.286 RESID 73 (K): HA 4.881 4.881 4.067 0.814 RESID 73 (K): CA 55.369 55.369 57.400 -2.031 RESID 73 (K): CB 34.567 34.567 32.026 2.541 RESID 73 (K): H 8.399 8.399 8.568 -0.169 RESID 74 (D): N 122.006 122.006 121.643 0.363 RESID 74 (D): HA 4.640 4.640 4.668 -0.028 RESID 74 (D): CA 52.882 52.882 55.128 -2.246 RESID 74 (D): CB 40.407 40.407 42.140 -1.733 RESID 74 (D): H 8.570 8.570 8.556 0.014 RESID 75 (N): N 116.314 116.314 117.774 -1.460 RESID 75 (N): HA 4.541 4.541 4.794 -0.253 RESID 75 (N): CA 54.798 54.798 53.114 1.684 RESID 75 (N): CB 38.242 38.242 38.706 -0.465 RESID 75 (N): H 8.417 8.417 8.316 0.101 RESID 76 (E): N 119.074 119.074 119.000 0.074 RESID 76 (E): HA 4.372 4.372 4.524 -0.152 RESID 76 (E): CA 56.163 56.163 57.160 -0.998 RESID 76 (E): CB 30.203 30.203 30.891 -0.688 RESID 76 (E): H 8.166 8.166 8.792 -0.626 RESID 77 (G): N 107.105 107.105 106.261 0.844 RESID 77 (G): CA 45.278 45.278 45.252 0.026 RESID 77 (G): H 8.115 8.115 8.150 -0.035 RESID 78 (N): N 119.847 119.847 117.008 2.839 RESID 78 (N): HA 4.741 4.741 4.825 -0.084 RESID 78 (N): CA 52.832 52.832 52.593 0.239 RESID 78 (N): CB 39.118 39.118 40.136 -1.018 RESID 78 (N): H 8.545 8.545 7.768 0.777 RESID 79 (E): N 121.696 121.696 118.863 2.833 RESID 79 (E): HA 4.459 4.459 4.647 -0.188 RESID 79 (E): CA 56.747 56.747 55.288 1.459 RESID 79 (E): CB 30.605 30.605 30.646 -0.041 RESID 79 (E): H 8.681 8.681 8.392 0.289 RESID 80 (V): N 123.885 123.885 121.168 2.717 RESID 80 (V): HA 4.238 4.238 3.893 0.345 RESID 80 (V): CA 61.531 61.531 63.934 -2.403 RESID 80 (V): CB 33.500 33.500 32.726 0.774 RESID 80 (V): H 8.551 8.551 8.013 0.538 RESID 81 (V): N 126.595 126.595 124.835 1.760 RESID 81 (V): HA 4.419 4.419 4.573 -0.154 RESID 81 (V): CA 59.529 59.529 57.980 1.549 RESID 81 (V): CB 32.822 32.822 31.514 1.308 RESID 81 (V): H 8.397 8.397 8.317 0.080 RESID 82 (P): HA 4.421 4.421 4.281 0.140 RESID 82 (P): CA 62.661 62.661 63.642 -0.981 RESID 82 (P): CB 32.336 32.336 30.921 1.415 RESID 83 (K): N 121.854 121.854 123.951 -2.097 RESID 83 (K): HA 4.562 4.562 4.565 -0.003 RESID 83 (K): CA 53.596 53.596 53.813 -0.217 RESID 83 (K): CB 32.408 32.408 32.439 -0.031 RESID 83 (K): H 8.309 8.309 7.661 0.648 RESID 84 (P): HA 4.303 4.303 4.288 0.015 RESID 84 (P): CA 62.543 62.543 63.234 -0.691 RESID 84 (P): CB 32.729 32.729 31.927 0.802 RESID 85 (Q): N 121.286 121.286 125.098 -3.812 RESID 85 (Q): HA 4.143 4.143 4.106 0.037 RESID 85 (Q): CA 56.055 56.055 57.082 -1.027 RESID 85 (Q): CB 29.738 29.738 29.554 0.184 RESID 85 (Q): H 8.461 8.461 8.516 -0.055 RESID 86 (R): N 120.981 120.981 122.387 -1.406 RESID 86 (R): HA 5.167 5.167 5.051 0.116 RESID 86 (R): CA 54.514 54.514 55.261 -0.747 RESID 86 (R): CB 33.327 33.327 32.508 0.819 RESID 86 (R): H 8.247 8.247 8.487 -0.240 RESID 87 (H): N 120.562 120.562 124.563 -4.001 RESID 87 (H): HA 4.724 4.724 5.079 -0.355 RESID 87 (H): CA 54.106 54.106 54.409 -0.303 RESID 87 (H): CB 33.449 33.449 32.422 1.027 RESID 87 (H): H 8.613 8.613 8.767 -0.154 RESID 88 (M): N 126.389 126.389 116.703 9.686 RESID 88 (M): HA 5.284 5.284 5.575 -0.291 RESID 88 (M): CA 54.720 54.720 54.073 0.647 RESID 88 (M): CB 36.014 36.014 36.188 -0.174 RESID 88 (M): H 8.732 8.732 8.345 0.387 RESID 89 (F): N 122.260 122.260 119.071 3.189 RESID 89 (F): HA 5.192 5.192 5.298 -0.106 RESID 89 (F): CA 56.246 56.246 56.175 0.071 RESID 89 (F): CB 44.171 44.171 42.620 1.551 RESID 89 (F): H 9.005 9.005 9.338 -0.333 RESID 90 (S): N 115.889 115.889 116.343 -0.454 RESID 90 (S): HA 5.637 5.637 4.762 0.875 RESID 90 (S): CA 56.750 56.750 58.587 -1.837 RESID 90 (S): CB 64.977 64.977 63.859 1.118 RESID 90 (S): H 8.652 8.652 8.612 0.040 RESID 91 (F): N 120.746 120.746 120.816 -0.070 RESID 91 (F): HA 4.879 4.879 4.723 0.156 RESID 91 (F): CA 57.418 57.418 58.459 -1.041 RESID 91 (F): CB 43.524 43.524 43.611 -0.088 RESID 91 (F): H 8.970 8.970 7.950 1.020 RESID 92 (N): N 115.909 115.909 118.622 -2.713 RESID 92 (N): HA 5.091 5.091 4.879 0.212 RESID 92 (N): CA 52.517 52.517 53.967 -1.450 RESID 92 (N): CB 39.934 39.934 40.315 -0.381 RESID 92 (N): H 9.113 9.113 8.985 0.128 RESID 93 (N): N 118.503 118.503 120.467 -1.964 RESID 93 (N): HA 4.900 4.900 4.813 0.087 RESID 93 (N): CA 53.078 53.078 53.102 -0.024 RESID 93 (N): CB 41.874 41.874 38.753 3.121 RESID 93 (N): H 7.266 7.266 8.465 -1.199 RESID 94 (R): N 130.177 130.177 126.626 3.551 RESID 94 (R): HA 3.857 3.857 4.097 -0.240 RESID 94 (R): CA 59.154 59.154 60.248 -1.094 RESID 94 (R): CB 30.101 30.101 30.227 -0.126 RESID 94 (R): H 9.309 9.309 8.871 0.438 RESID 95 (T): N 115.564 115.564 116.238 -0.674 RESID 95 (T): HA 4.008 4.008 4.027 -0.019 RESID 95 (T): CA 66.418 66.418 66.680 -0.262 RESID 95 (T): CB 67.841 67.841 68.555 -0.714 RESID 95 (T): H 7.970 7.970 8.025 -0.055 RESID 96 (V): N 121.776 121.776 121.391 0.385 RESID 96 (V): HA 3.777 3.777 3.684 0.093 RESID 96 (V): CA 66.018 66.018 66.218 -0.200 RESID 96 (V): CB 32.273 32.273 31.807 0.466 RESID 96 (V): H 7.585 7.585 7.492 0.093 RESID 97 (M): N 117.500 117.500 119.788 -2.288 RESID 97 (M): HA 2.353 2.353 3.264 -0.911 RESID 97 (M): CA 59.703 59.703 58.657 1.046 RESID 97 (M): CB 32.302 32.302 32.173 0.129 RESID 97 (M): H 7.324 7.324 8.581 -1.257 RESID 98 (D): N 118.161 118.161 119.201 -1.040 RESID 98 (D): HA 4.281 4.281 4.274 0.008 RESID 98 (D): CA 57.434 57.434 57.998 -0.564 RESID 98 (D): CB 39.964 39.964 40.691 -0.727 RESID 98 (D): H 8.705 8.705 8.317 0.388 RESID 99 (N): N 120.218 120.218 116.591 3.627 RESID 99 (N): HA 4.451 4.451 4.517 -0.066 RESID 99 (N): CA 55.838 55.838 55.792 0.046 RESID 99 (N): CB 38.401 38.401 38.264 0.137 RESID 99 (N): H 8.094 8.094 7.490 0.604 RESID 100 (I): N 121.139 121.139 119.859 1.280 RESID 100 (I): HA 3.635 3.635 3.721 -0.086 RESID 100 (I): CA 62.888 62.888 63.615 -0.727 RESID 100 (I): CB 35.731 35.731 36.985 -1.254 RESID 100 (I): H 8.035 8.035 7.057 0.978 RESID 101 (K): N 120.778 120.778 121.145 -0.367 RESID 101 (K): HA 3.642 3.642 3.916 -0.274 RESID 101 (K): CA 60.381 60.381 59.844 0.537 RESID 101 (K): CB 32.801 32.801 32.550 0.251 RESID 101 (K): H 8.911 8.911 7.354 1.557 RESID 102 (M): N 116.806 116.806 114.945 1.861 RESID 102 (M): HA 4.183 4.183 4.510 -0.327 RESID 102 (M): CA 58.598 58.598 58.322 0.276 RESID 102 (M): CB 32.203 32.203 31.770 0.433 RESID 102 (M): H 8.043 8.043 8.100 -0.057 RESID 103 (T): N 117.934 117.934 115.960 1.974 RESID 103 (T): HA 3.851 3.851 3.973 -0.122 RESID 103 (T): CA 66.460 66.460 66.529 -0.069 RESID 103 (T): CB 68.233 68.233 68.572 -0.339 RESID 103 (T): H 7.683 7.683 7.356 0.327 RESID 104 (L): N 119.371 119.371 121.552 -2.181 RESID 104 (L): HA 3.872 3.872 4.014 -0.142 RESID 104 (L): CA 58.007 58.007 57.570 0.437 RESID 104 (L): CB 42.997 42.997 41.909 1.088 RESID 104 (L): H 8.542 8.542 7.949 0.594 RESID 105 (Q): N 118.153 118.153 117.994 0.159 RESID 105 (Q): HA 3.907 3.907 3.932 -0.025 RESID 105 (Q): CA 59.305 59.305 58.498 0.807 RESID 105 (Q): CB 28.375 28.375 28.206 0.169 RESID 105 (Q): H 8.726 8.726 8.524 0.202 RESID 106 (Q): N 118.162 118.162 118.572 -0.410 RESID 106 (Q): HA 4.052 4.052 4.125 -0.073 RESID 106 (Q): CA 58.747 58.747 57.978 0.769 RESID 106 (Q): CB 28.417 28.417 28.304 0.113 RESID 106 (Q): H 7.588 7.588 7.556 0.032 RESID 107 (I): N 120.255 120.255 119.603 0.652 RESID 107 (I): HA 3.461 3.461 3.586 -0.125 RESID 107 (I): CA 65.536 65.536 64.059 1.476 RESID 107 (I): CB 39.172 39.172 37.882 1.290 RESID 107 (I): H 7.816 7.816 7.083 0.733 RESID 108 (I): N 117.519 117.519 118.087 -0.568 RESID 108 (I): HA 3.789 3.789 3.808 -0.019 RESID 108 (I): CA 65.619 65.619 63.968 1.651 RESID 108 (I): CB 38.319 38.319 37.895 0.424 RESID 108 (I): H 8.727 8.727 7.141 1.586 RESID 109 (S): N 114.275 114.275 115.666 -1.391 RESID 109 (S): HA 4.204 4.204 4.201 0.003 RESID 109 (S): CA 61.715 61.715 61.111 0.604 RESID 109 (S): CB 62.696 62.696 63.553 -0.858 RESID 109 (S): H 7.836 7.836 7.503 0.333 RESID 110 (R): N 121.119 121.119 120.547 0.572 RESID 110 (R): HA 4.114 4.114 4.021 0.093 RESID 110 (R): CA 58.274 58.274 58.411 -0.137 RESID 110 (R): CB 29.794 29.794 29.613 0.181 RESID 110 (R): H 7.552 7.552 7.492 0.060 RESID 111 (Y): N 117.159 117.159 114.424 2.735 RESID 111 (Y): HA 4.771 4.771 4.584 0.187 RESID 111 (Y): CA 57.679 57.679 56.949 0.730 RESID 111 (Y): CB 37.584 37.584 37.226 0.358 RESID 111 (Y): H 7.455 7.455 7.514 -0.059 RESID 112 (K): N 121.022 121.022 118.395 2.627 RESID 112 (K): HA 4.350 4.350 4.434 -0.084 RESID 112 (K): CA 57.422 57.422 57.265 0.157 RESID 112 (K): CB 32.969 32.969 33.914 -0.945 RESID 112 (K): H 7.767 7.767 7.613 0.154 RESID 113 (D): N 120.691 120.691 119.606 1.085 RESID 113 (D): HA 4.622 4.622 4.691 -0.069 RESID 113 (D): CA 54.316 54.316 54.956 -0.640 RESID 113 (D): CB 41.040 41.040 40.466 0.574 RESID 113 (D): H 8.284 8.284 7.964 0.320 RESID 114 (A): N 123.637 123.637 121.821 1.816 RESID 114 (A): HA 4.341 4.341 4.297 0.044 RESID 114 (A): CA 52.958 52.958 53.461 -0.503 RESID 114 (A): CB 18.898 18.898 19.567 -0.669 RESID 114 (A): H 8.025 8.025 8.098 -0.073 N HA C CA CB H RESID 4 (S): -4.742 0.026 ----- -0.182 -0.767 -0.225 RESID 5 (G): -1.183 ----- ----- 0.209 ----- -0.016 RESID 6 (A): 0.161 0.372 ----- 0.215 0.534 -0.029 RESID 7 (A): -6.481 0.246 ----- 2.445 1.682 0.449 RESID 8 (I): 2.677 -0.339 ----- -0.528 0.868 1.413 RESID 9 (F): 1.741 -0.458 ----- 0.218 -2.651 0.356 RESID 10 (E): 1.778 -0.404 ----- -0.118 -1.080 0.193 RESID 11 (K): -5.974 -0.488 ----- 1.260 -0.776 -0.407 RESID 12 (V): 4.415 0.082 ----- 1.045 -0.991 0.573 RESID 13 (S): -1.022 0.018 ----- 0.539 0.940 -0.160 RESID 14 (G): 0.209 ----- ----- 2.292 ----- 0.019 RESID 15 (I): 4.403 0.337 ----- 1.001 2.475 -0.370 RESID 16 (I): 1.562 -0.088 ----- 0.539 0.337 0.688 RESID 17 (A): -2.529 -0.156 ----- 0.872 0.314 -0.301 RESID 18 (I): -2.017 -0.091 ----- 0.062 -0.201 -0.226 RESID 19 (N): 3.335 0.073 ----- -0.270 -1.482 0.869 RESID 20 (E): -3.505 0.156 ----- -0.259 1.296 0.184 RESID 21 (D): 1.528 0.043 ----- -0.494 -0.499 0.833 RESID 22 (V): -7.513 0.083 ----- -1.902 0.511 -0.927 RESID 23 (S): -10.004 0.364 ----- -8.776 4.452 -0.836 RESID 24 (P): ----- 0.986 ----- 0.224 3.806 ----- RESID 25 (A): 1.945 0.390 ----- -0.666 2.031 0.472 RESID 26 (E): -2.109 0.174 ----- -1.572 -0.731 -0.294 RESID 27 (L): 0.174 0.008 ----- -0.123 0.809 -0.066 RESID 28 (T): -1.892 0.282 ----- -1.041 1.087 0.194 RESID 29 (W): 2.045 -0.027 ----- -0.316 -0.735 0.963 RESID 30 (R): -1.358 0.150 ----- 0.131 1.627 -1.502 RESID 31 (S): -1.688 0.310 ----- -1.023 0.848 0.034 RESID 32 (T): 0.098 -0.288 ----- 0.417 -0.691 -0.301 RESID 33 (D): -2.286 -0.141 ----- 0.606 0.063 -0.005 RESID 34 (G): -0.574 ----- ----- 0.865 ----- 0.532 RESID 35 (D): -1.392 -0.194 ----- 0.965 -1.268 -0.161 RESID 36 (K): -0.625 0.074 ----- 0.495 1.913 -0.226 RESID 37 (V): -1.859 -0.063 ----- -0.506 0.956 -0.058 RESID 38 (H): 1.757 -0.023 ----- 1.876 1.102 0.591 RESID 39 (T): 6.492 0.293 ----- 0.306 0.726 -0.081 RESID 40 (V): 1.262 -0.501 ----- 0.787 -0.728 0.959 RESID 41 (V): 1.504 -0.127 ----- 0.020 -0.523 0.436 RESID 42 (L): 3.185 -0.318 ----- 2.970 -0.408 1.024 RESID 43 (S): -2.646 -0.516 ----- -0.650 -2.107 -1.078 RESID 44 (T): -5.771 0.390 ----- -2.368 0.761 0.166 RESID 45 (I): -0.150 0.398 ----- -5.110 -1.143 -0.746 RESID 46 (D): -0.848 -0.081 ----- -0.056 1.382 0.257 RESID 47 (K): -4.759 -0.016 ----- -0.093 0.437 -0.212 RESID 48 (L): 1.994 0.572 ----- -1.313 0.673 0.284 RESID 49 (Q): -0.833 0.226 ----- -1.296 -0.029 0.807 RESID 50 (A): -0.912 0.458 ----- -0.777 1.362 0.575 RESID 51 (T): -0.210 -0.318 ----- -0.298 -1.003 0.019 RESID 52 (P): ----- 0.199 ----- 0.077 0.271 ----- RESID 53 (A): ----- -0.097 ----- 0.689 -0.566 ----- RESID 54 (S): -4.719 -0.077 ----- -1.442 -0.141 -0.456 RESID 55 (S): -0.042 -0.008 ----- -1.616 0.090 0.163 RESID 56 (E): 1.032 0.096 ----- -1.230 -0.712 0.128 RESID 57 (K): -0.503 -0.049 ----- -0.110 2.131 -0.028 RESID 58 (M): 1.244 -0.330 ----- -0.329 1.910 1.012 RESID 59 (M): 0.367 0.644 ----- -0.442 1.802 0.160 RESID 60 (L): -2.708 0.762 ----- -1.223 1.976 0.559 RESID 61 (R): -2.299 0.099 ----- -0.323 1.784 -2.993 RESID 62 (L): -0.874 0.523 ----- 0.347 -0.163 -0.009 RESID 63 (I): 0.820 -0.159 ----- 1.262 1.527 1.041 RESID 64 (G): 0.267 ----- ----- 0.556 ----- 0.550 RESID 65 (K): 1.420 -0.192 ----- 0.542 -0.340 0.472 RESID 66 (V): 3.116 -0.216 ----- 0.710 -0.217 0.335 RESID 67 (D): 0.864 -0.023 ----- -0.670 -1.343 -0.116 RESID 68 (E): 1.576 -0.414 ----- 1.383 0.183 0.004 RESID 69 (S): 3.148 -0.299 ----- 1.701 0.776 0.090 RESID 70 (K): -0.022 0.023 ----- -0.928 -0.973 -0.078 RESID 71 (K): 1.755 0.411 ----- -0.159 1.553 -0.582 RESID 72 (R): -1.312 0.315 ----- -0.600 0.556 0.042 RESID 73 (K): 3.286 0.814 ----- -2.031 2.541 -0.169 RESID 74 (D): 0.363 -0.028 ----- -2.246 -1.733 0.014 RESID 75 (N): -1.460 -0.253 ----- 1.684 -0.465 0.101 RESID 76 (E): 0.074 -0.152 ----- -0.998 -0.688 -0.626 RESID 77 (G): 0.844 ----- ----- 0.026 ----- -0.035 RESID 78 (N): 2.839 -0.084 ----- 0.239 -1.018 0.777 RESID 79 (E): 2.833 -0.188 ----- 1.459 -0.041 0.289 RESID 80 (V): 2.717 0.345 ----- -2.403 0.774 0.538 RESID 81 (V): 1.760 -0.154 ----- 1.549 1.308 0.080 RESID 82 (P): ----- 0.140 ----- -0.981 1.415 ----- RESID 83 (K): -2.097 -0.003 ----- -0.217 -0.031 0.648 RESID 84 (P): ----- 0.015 ----- -0.691 0.802 ----- RESID 85 (Q): -3.812 0.037 ----- -1.027 0.184 -0.055 RESID 86 (R): -1.406 0.116 ----- -0.747 0.819 -0.240 RESID 87 (H): -4.001 -0.355 ----- -0.303 1.027 -0.154 RESID 88 (M): 9.686 -0.291 ----- 0.647 -0.174 0.387 RESID 89 (F): 3.189 -0.106 ----- 0.071 1.551 -0.333 RESID 90 (S): -0.454 0.875 ----- -1.837 1.118 0.040 RESID 91 (F): -0.070 0.156 ----- -1.041 -0.088 1.020 RESID 92 (N): -2.713 0.212 ----- -1.450 -0.381 0.128 RESID 93 (N): -1.964 0.087 ----- -0.024 3.121 -1.199 RESID 94 (R): 3.551 -0.240 ----- -1.094 -0.126 0.438 RESID 95 (T): -0.674 -0.019 ----- -0.262 -0.714 -0.055 RESID 96 (V): 0.385 0.093 ----- -0.200 0.466 0.093 RESID 97 (M): -2.288 -0.911 ----- 1.046 0.129 -1.257 RESID 98 (D): -1.040 0.008 ----- -0.564 -0.727 0.388 RESID 99 (N): 3.627 -0.066 ----- 0.046 0.137 0.604 RESID 100 (I): 1.280 -0.086 ----- -0.727 -1.254 0.978 RESID 101 (K): -0.367 -0.274 ----- 0.537 0.251 1.557 RESID 102 (M): 1.861 -0.327 ----- 0.276 0.433 -0.057 RESID 103 (T): 1.974 -0.122 ----- -0.069 -0.339 0.327 RESID 104 (L): -2.181 -0.142 ----- 0.437 1.088 0.594 RESID 105 (Q): 0.159 -0.025 ----- 0.807 0.169 0.202 RESID 106 (Q): -0.410 -0.073 ----- 0.769 0.113 0.032 RESID 107 (I): 0.652 -0.125 ----- 1.476 1.290 0.733 RESID 108 (I): -0.568 -0.019 ----- 1.651 0.424 1.586 RESID 109 (S): -1.391 0.003 ----- 0.604 -0.858 0.333 RESID 110 (R): 0.572 0.093 ----- -0.137 0.181 0.060 RESID 111 (Y): 2.735 0.187 ----- 0.730 0.358 -0.059 RESID 112 (K): 2.627 -0.084 ----- 0.157 -0.945 0.154 RESID 113 (D): 1.085 -0.069 ----- -0.640 0.574 0.320 RESID 114 (A): 1.816 0.044 ----- -0.503 -0.669 -0.073 DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 106 Average Difference: 0.061 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 117 Average Difference: -0.014 +/- 0.306 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: 1.395 ppm Count: 112 Average Difference: 0.154 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 1.239 ppm Count: 107 Average Difference: -0.349 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 106 Average Difference: -0.123 +/- 0.628 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.730 -0.059 RESID 3 (H): CA 56.018 56.018 55.941 0.077 RESID 3 (H): CB 31.012 31.012 28.087 2.925 RESID 4 (S): N 113.582 113.582 117.176 -3.594 RESID 4 (S): HA 5.476 5.476 4.971 0.505 RESID 4 (S): CA 56.911 56.911 57.895 -0.984 RESID 4 (S): CB 66.007 66.007 66.274 -0.267 RESID 4 (S): H 7.846 7.846 8.016 -0.170 RESID 5 (G): N 106.287 106.287 106.565 -0.278 RESID 5 (G): CA 45.598 45.598 45.461 0.137 RESID 5 (G): H 8.370 8.370 8.338 0.032 RESID 6 (A): N 125.234 125.234 122.931 2.303 RESID 6 (A): HA 4.944 4.944 4.354 0.590 RESID 6 (A): CA 52.724 52.724 52.861 -0.137 RESID 6 (A): CB 19.191 19.191 19.297 -0.107 RESID 6 (A): H 8.641 8.641 8.560 0.081 RESID 7 (A): N 120.006 120.006 125.395 -5.389 RESID 7 (A): HA 4.646 4.646 4.224 0.422 RESID 7 (A): CA 51.586 51.586 50.809 0.777 RESID 7 (A): CB 23.812 23.812 21.886 1.926 RESID 7 (A): H 8.383 8.383 8.452 -0.069 RESID 8 (I): N 125.510 125.510 123.173 2.337 RESID 8 (I): HA 4.983 4.983 5.359 -0.376 RESID 8 (I): CA 60.045 60.045 60.068 -0.023 RESID 8 (I): CB 39.721 39.721 39.770 -0.049 RESID 8 (I): H 9.350 9.350 8.510 0.840 RESID 9 (F): N 129.603 129.603 127.108 2.495 RESID 9 (F): HA 4.285 4.285 4.380 -0.095 RESID 9 (F): CA 56.230 56.230 56.083 0.147 RESID 9 (F): CB 39.649 39.649 41.292 -1.643 RESID 9 (F): H 8.451 8.451 8.339 0.112 RESID 10 (E): N 126.293 126.293 126.072 0.221 RESID 10 (E): HA 3.170 3.170 3.625 -0.455 RESID 10 (E): CA 56.764 56.764 56.707 0.057 RESID 10 (E): CB 26.641 26.641 28.248 -1.607 RESID 10 (E): H 8.689 8.689 8.229 0.460 RESID 11 (K): N 104.794 104.794 116.296 -11.502 RESID 11 (K): HA 3.397 3.397 4.062 -0.665 RESID 11 (K): CA 58.589 58.589 56.878 1.711 RESID 11 (K): CB 30.213 30.213 32.045 -1.832 RESID 11 (K): H 7.878 7.878 8.292 -0.414 RESID 12 (V): N 123.788 123.788 118.558 5.230 RESID 12 (V): HA 4.410 4.410 4.402 0.008 RESID 12 (V): CA 61.803 61.803 61.034 0.769 RESID 12 (V): CB 34.310 34.310 34.448 -0.138 RESID 12 (V): H 7.923 7.923 7.682 0.241 RESID 13 (S): N 121.865 121.865 121.770 0.095 RESID 13 (S): HA 4.618 4.618 4.832 -0.214 RESID 13 (S): CA 59.724 59.724 57.773 1.951 RESID 13 (S): CB 63.709 63.709 63.170 0.539 RESID 13 (S): H 8.880 8.880 9.012 -0.132 RESID 14 (G): N 113.235 113.235 112.268 0.967 RESID 14 (G): CA 46.397 46.397 44.439 1.958 RESID 14 (G): H 8.283 8.283 8.331 -0.048 RESID 15 (I): N 123.254 123.254 119.350 3.904 RESID 15 (I): HA 4.807 4.807 4.636 0.171 RESID 15 (I): CA 59.373 59.373 58.418 0.955 RESID 15 (I): CB 41.731 41.731 39.441 2.290 RESID 15 (I): H 8.305 8.305 8.718 -0.413 RESID 16 (I): N 128.582 128.582 126.569 2.013 RESID 16 (I): HA 4.966 4.966 5.048 -0.082 RESID 16 (I): CA 59.827 59.827 59.310 0.516 RESID 16 (I): CB 41.896 41.896 41.749 0.146 RESID 16 (I): H 9.425 9.425 8.808 0.617 RESID 17 (A): N 128.450 128.450 130.374 -1.924 RESID 17 (A): HA 5.092 5.092 5.189 -0.097 RESID 17 (A): CA 51.225 51.225 50.627 0.598 RESID 17 (A): CB 22.309 22.309 21.766 0.543 RESID 17 (A): H 8.969 8.969 9.254 -0.285 RESID 18 (I): N 122.347 122.347 124.511 -2.164 RESID 18 (I): HA 4.573 4.573 4.604 -0.031 RESID 18 (I): CA 60.692 60.692 60.781 -0.089 RESID 18 (I): CB 39.160 39.160 38.935 0.225 RESID 18 (I): H 8.663 8.663 7.997 0.666 RESID 19 (N): N 128.337 128.337 126.388 1.949 RESID 19 (N): HA 5.065 5.065 5.005 0.060 RESID 19 (N): CA 51.685 51.685 52.089 -0.404 RESID 19 (N): CB 39.666 39.666 39.792 -0.126 RESID 19 (N): H 9.375 9.375 9.133 0.242 RESID 20 (E): N 121.680 121.680 123.890 -2.210 RESID 20 (E): HA 4.692 4.692 4.402 0.290 RESID 20 (E): CA 55.920 55.920 56.918 -0.998 RESID 20 (E): CB 30.883 30.883 29.486 1.397 RESID 20 (E): H 9.037 9.037 8.871 0.166 RESID 21 (D): N 121.002 121.002 118.115 2.887 RESID 21 (D): HA 4.608 4.608 4.616 -0.008 RESID 21 (D): CA 55.496 55.496 55.164 0.332 RESID 21 (D): CB 40.690 40.690 41.057 -0.367 RESID 21 (D): H 8.715 8.715 8.071 0.644 RESID 22 (V): N 113.093 113.093 118.892 -5.799 RESID 22 (V): HA 4.311 4.311 3.851 0.460 RESID 22 (V): CA 59.108 59.108 64.500 -5.392 RESID 22 (V): CB 34.034 34.034 32.410 1.623 RESID 22 (V): H 6.833 6.833 7.998 -1.165 RESID 23 (S): N 114.961 114.961 109.985 4.976 RESID 23 (S): HA 4.730 4.730 4.499 0.231 RESID 23 (S): CA 53.648 53.648 58.601 -4.953 RESID 23 (S): CB 64.924 64.924 62.003 2.921 RESID 23 (S): H 8.044 8.044 8.298 -0.254 RESID 24 (P): HA 4.756 4.756 4.642 0.114 RESID 24 (P): CA 62.854 62.854 63.718 -0.864 RESID 24 (P): CB 34.798 34.798 31.943 2.855 RESID 25 (A): N 120.374 120.374 117.828 2.546 RESID 25 (A): HA 4.504 4.504 4.239 0.265 RESID 25 (A): CA 52.535 52.535 52.568 -0.033 RESID 25 (A): CB 20.714 20.714 18.202 2.512 RESID 25 (A): H 7.955 7.955 7.872 0.083 RESID 26 (E): N 115.442 115.442 123.025 -7.583 RESID 26 (E): HA 5.034 5.034 4.922 0.112 RESID 26 (E): CA 54.061 54.061 54.702 -0.641 RESID 26 (E): CB 34.528 34.528 34.076 0.452 RESID 26 (E): H 7.847 7.847 8.159 -0.312 RESID 27 (L): N 124.501 124.501 123.205 1.296 RESID 27 (L): HA 5.021 5.021 4.762 0.259 RESID 27 (L): CA 53.585 53.585 53.877 -0.292 RESID 27 (L): CB 45.727 45.727 44.404 1.323 RESID 27 (L): H 8.878 8.878 9.149 -0.271 RESID 28 (T): N 121.690 121.690 124.138 -2.448 RESID 28 (T): HA 5.200 5.200 5.014 0.186 RESID 28 (T): CA 61.259 61.259 62.261 -1.002 RESID 28 (T): CB 71.693 71.693 70.697 0.996 RESID 28 (T): H 9.264 9.264 8.816 0.448 RESID 29 (W): N 129.692 129.692 128.229 1.463 RESID 29 (W): HA 5.417 5.417 5.363 0.054 RESID 29 (W): CA 55.805 55.805 55.827 -0.022 RESID 29 (W): CB 32.181 32.181 32.846 -0.665 RESID 29 (W): H 9.429 9.429 8.637 0.792 RESID 30 (R): N 126.426 126.426 126.990 -0.564 RESID 30 (R): HA 4.813 4.813 4.483 0.330 RESID 30 (R): CA 53.349 53.349 53.200 0.149 RESID 30 (R): CB 33.832 33.832 32.960 0.872 RESID 30 (R): H 7.602 7.602 8.780 -1.178 RESID 31 (S): N 118.496 118.496 116.961 1.535 RESID 31 (S): HA 4.108 4.108 3.904 0.204 RESID 31 (S): CA 57.777 57.777 58.703 -0.926 RESID 31 (S): CB 64.221 64.221 63.973 0.248 RESID 31 (S): H 8.089 8.089 7.961 0.128 RESID 32 (T): N 119.210 119.210 119.857 -0.647 RESID 32 (T): HA 3.855 3.855 4.081 -0.226 RESID 32 (T): CA 66.281 66.281 64.823 1.458 RESID 32 (T): CB 68.554 68.554 68.799 -0.245 RESID 32 (T): H 8.542 8.542 8.942 -0.400 RESID 33 (D): N 117.365 117.365 119.493 -2.128 RESID 33 (D): HA 4.614 4.614 4.591 0.023 RESID 33 (D): CA 54.460 54.460 54.962 -0.502 RESID 33 (D): CB 41.103 41.103 42.227 -1.124 RESID 33 (D): H 8.220 8.220 7.656 0.564 RESID 34 (G): N 107.685 107.685 107.782 -0.097 RESID 34 (G): CA 45.622 45.622 44.959 0.663 RESID 34 (G): H 8.254 8.254 7.735 0.519 RESID 35 (D): N 118.050 118.050 119.524 -1.474 RESID 35 (D): HA 4.509 4.509 4.700 -0.191 RESID 35 (D): CA 54.826 54.826 54.532 0.294 RESID 35 (D): CB 41.168 41.168 41.800 -0.632 RESID 35 (D): H 8.257 8.257 8.128 0.129 RESID 36 (K): N 120.447 120.447 121.583 -1.136 RESID 36 (K): HA 4.813 4.813 4.599 0.214 RESID 36 (K): CA 55.533 55.533 55.787 -0.254 RESID 36 (K): CB 35.789 35.789 33.491 2.298 RESID 36 (K): H 7.757 7.757 7.952 -0.195 RESID 37 (V): N 121.785 121.785 124.740 -2.955 RESID 37 (V): HA 5.272 5.272 4.821 0.451 RESID 37 (V): CA 60.276 60.276 60.596 -0.320 RESID 37 (V): CB 35.955 35.955 35.143 0.812 RESID 37 (V): H 8.535 8.535 8.561 -0.026 RESID 38 (H): N 126.415 126.415 124.742 1.673 RESID 38 (H): HA 5.047 5.047 5.140 -0.093 RESID 38 (H): CA 56.077 56.077 54.442 1.635 RESID 38 (H): CB 34.269 34.269 32.834 1.435 RESID 38 (H): H 9.656 9.656 8.416 1.240 RESID 39 (T): N 124.285 124.285 118.346 5.939 RESID 39 (T): HA 5.138 5.138 4.945 0.193 RESID 39 (T): CA 61.509 61.509 61.811 -0.302 RESID 39 (T): CB 71.004 71.004 70.041 0.963 RESID 39 (T): H 8.349 8.349 8.534 -0.185 RESID 40 (V): N 126.093 126.093 127.975 -1.882 RESID 40 (V): HA 3.906 3.906 4.497 -0.591 RESID 40 (V): CA 60.445 60.445 60.336 0.109 RESID 40 (V): CB 34.403 34.403 35.883 -1.480 RESID 40 (V): H 9.368 9.368 8.864 0.504 RESID 41 (V): N 130.582 130.582 127.328 3.254 RESID 41 (V): HA 3.973 3.973 3.979 -0.006 RESID 41 (V): CA 63.777 63.777 62.784 0.993 RESID 41 (V): CB 30.955 30.955 31.814 -0.859 RESID 41 (V): H 9.031 9.031 8.519 0.512 RESID 42 (L): N 130.805 130.805 127.714 3.091 RESID 42 (L): HA 3.933 3.933 4.240 -0.307 RESID 42 (L): CA 58.672 58.672 56.789 1.883 RESID 42 (L): CB 40.971 40.971 41.839 -0.868 RESID 42 (L): H 9.178 9.178 8.600 0.578 RESID 43 (S): N 109.190 109.190 114.352 -5.162 RESID 43 (S): HA 3.913 3.913 4.120 -0.207 RESID 43 (S): CA 59.401 59.401 61.358 -1.957 RESID 43 (S): CB 61.407 61.407 62.932 -1.525 RESID 43 (S): H 6.954 6.954 8.121 -1.167 RESID 44 (T): N 110.305 110.305 112.129 -1.824 RESID 44 (T): HA 4.508 4.508 4.142 0.366 RESID 44 (T): CA 62.173 62.173 63.808 -1.635 RESID 44 (T): CB 69.990 69.990 68.861 1.129 RESID 44 (T): H 7.640 7.640 7.420 0.220 RESID 45 (I): N 120.886 120.886 120.746 0.140 RESID 45 (I): HA 4.307 4.307 3.875 0.432 RESID 45 (I): CA 57.892 57.892 61.669 -3.777 RESID 45 (I): CB 36.526 36.526 37.469 -0.943 RESID 45 (I): H 7.100 7.100 7.502 -0.402 RESID 46 (D): N 126.383 126.383 123.511 2.872 RESID 46 (D): HA 4.690 4.690 4.745 -0.055 RESID 46 (D): CA 54.787 54.787 54.926 -0.139 RESID 46 (D): CB 44.737 44.737 44.470 0.267 RESID 46 (D): H 9.315 9.315 9.105 0.210 RESID 47 (K): N 112.478 112.478 117.836 -5.358 RESID 47 (K): HA 4.720 4.720 4.533 0.187 RESID 47 (K): CA 54.531 54.531 54.836 -0.305 RESID 47 (K): CB 36.758 36.758 35.850 0.908 RESID 47 (K): H 7.534 7.534 7.969 -0.435 RESID 48 (L): N 123.049 123.049 122.457 0.592 RESID 48 (L): HA 5.150 5.150 4.608 0.542 RESID 48 (L): CA 53.196 53.196 54.374 -1.178 RESID 48 (L): CB 44.860 44.860 44.345 0.515 RESID 48 (L): H 8.743 8.743 8.429 0.314 RESID 49 (Q): N 123.258 123.258 123.269 -0.011 RESID 49 (Q): HA 5.004 5.004 4.717 0.287 RESID 49 (Q): CA 53.594 53.594 54.508 -0.914 RESID 49 (Q): CB 33.068 33.068 33.666 -0.598 RESID 49 (Q): H 9.240 9.240 8.750 0.490 RESID 50 (A): N 123.940 123.940 123.483 0.457 RESID 50 (A): HA 5.712 5.712 4.621 1.091 RESID 50 (A): CA 50.008 50.008 51.250 -1.242 RESID 50 (A): CB 23.657 23.657 22.107 1.550 RESID 50 (A): H 8.961 8.961 8.276 0.685 RESID 51 (T): N 113.385 113.385 114.126 -0.741 RESID 51 (T): HA 4.400 4.400 4.570 -0.170 RESID 51 (T): CA 59.398 59.398 60.605 -1.207 RESID 51 (T): CB 68.031 68.031 68.881 -0.850 RESID 51 (T): H 8.278 8.278 8.375 -0.097 RESID 52 (P): HA 4.613 4.613 4.472 0.141 RESID 52 (P): CA 62.500 62.500 62.307 0.193 RESID 52 (P): CB 32.600 32.600 32.144 0.456 RESID 53 (A): HA 4.044 4.044 4.228 -0.184 RESID 53 (A): CA 54.894 54.894 53.928 0.966 RESID 53 (A): CB 18.087 18.087 18.909 -0.822 RESID 54 (S): N 106.351 106.351 113.832 -7.481 RESID 54 (S): HA 4.249 4.249 4.370 -0.121 RESID 54 (S): CA 58.090 58.090 59.265 -1.175 RESID 54 (S): CB 63.085 63.085 63.252 -0.167 RESID 54 (S): H 7.652 7.652 8.179 -0.527 RESID 55 (S): N 116.965 116.965 116.806 0.159 RESID 55 (S): HA 4.481 4.481 4.506 -0.025 RESID 55 (S): CA 57.450 57.450 58.719 -1.269 RESID 55 (S): CB 64.152 64.152 63.685 0.466 RESID 55 (S): H 7.621 7.621 7.638 -0.017 RESID 56 (E): N 125.504 125.504 125.666 -0.162 RESID 56 (E): HA 4.165 4.165 4.049 0.116 RESID 56 (E): CA 57.790 57.790 58.776 -0.986 RESID 56 (E): CB 29.380 29.380 30.065 -0.685 RESID 56 (E): H 8.900 8.900 8.689 0.211 RESID 57 (K): N 118.852 118.852 119.960 -1.108 RESID 57 (K): HA 4.271 4.271 4.189 0.082 RESID 57 (K): CA 55.301 55.301 56.328 -1.027 RESID 57 (K): CB 33.406 33.406 32.466 0.940 RESID 57 (K): H 8.046 8.046 8.038 0.008 RESID 58 (M): N 124.569 124.569 126.406 -1.837 RESID 58 (M): HA 4.298 4.298 4.677 -0.379 RESID 58 (M): CA 55.097 55.097 55.422 -0.325 RESID 58 (M): CB 34.898 34.898 33.213 1.685 RESID 58 (M): H 8.828 8.828 8.831 -0.003 RESID 59 (M): N 120.987 120.987 120.760 0.227 RESID 59 (M): HA 5.770 5.770 5.215 0.555 RESID 59 (M): CA 54.710 54.710 55.138 -0.428 RESID 59 (M): CB 39.417 39.417 38.247 1.170 RESID 59 (M): H 8.373 8.373 8.554 -0.181 RESID 60 (L): N 118.365 118.365 119.925 -1.560 RESID 60 (L): HA 5.601 5.601 5.318 0.283 RESID 60 (L): CA 52.986 52.986 53.688 -0.702 RESID 60 (L): CB 47.341 47.341 46.462 0.879 RESID 60 (L): H 9.029 9.029 9.288 -0.259 RESID 61 (R): N 121.269 121.269 121.826 -0.557 RESID 61 (R): HA 5.443 5.443 5.337 0.106 RESID 61 (R): CA 54.634 54.634 54.780 -0.146 RESID 61 (R): CB 34.722 34.722 34.494 0.228 RESID 61 (R): H 6.284 6.284 9.185 -2.901 RESID 62 (L): N 126.662 126.662 126.399 0.263 RESID 62 (L): HA 5.045 5.045 4.749 0.296 RESID 62 (L): CA 54.249 54.249 54.265 -0.016 RESID 62 (L): CB 43.062 43.062 44.381 -1.319 RESID 62 (L): H 9.255 9.255 9.284 -0.029 RESID 63 (I): N 123.421 123.421 121.886 1.535 RESID 63 (I): HA 4.605 4.605 5.056 -0.451 RESID 63 (I): CA 59.838 59.838 58.228 1.610 RESID 63 (I): CB 38.721 38.721 39.258 -0.536 RESID 63 (I): H 8.938 8.938 8.472 0.466 RESID 64 (G): N 115.528 115.528 114.090 1.438 RESID 64 (G): CA 45.584 45.584 43.468 2.116 RESID 64 (G): H 9.326 9.326 8.988 0.338 RESID 65 (K): N 119.432 119.432 118.359 1.073 RESID 65 (K): HA 4.289 4.289 4.439 -0.150 RESID 65 (K): CA 56.602 56.602 56.437 0.165 RESID 65 (K): CB 34.433 34.433 33.683 0.750 RESID 65 (K): H 8.347 8.347 8.033 0.314 RESID 66 (V): N 122.174 122.174 115.057 7.117 RESID 66 (V): HA 4.082 4.082 4.310 -0.228 RESID 66 (V): CA 62.229 62.229 60.683 1.546 RESID 66 (V): CB 33.298 33.298 34.855 -1.558 RESID 66 (V): H 8.627 8.627 8.099 0.528 RESID 67 (D): N 125.488 125.488 122.671 2.817 RESID 67 (D): HA 4.708 4.708 4.851 -0.143 RESID 67 (D): CA 53.107 53.107 54.162 -1.055 RESID 67 (D): CB 40.988 40.988 41.580 -0.592 RESID 67 (D): H 8.450 8.450 8.788 -0.338 RESID 68 (E): N 124.482 124.482 122.461 2.021 RESID 68 (E): HA 4.103 4.103 4.394 -0.291 RESID 68 (E): CA 57.718 57.718 57.118 0.600 RESID 68 (E): CB 29.619 29.619 29.003 0.616 RESID 68 (E): H 8.748 8.748 8.651 0.097 RESID 69 (S): N 115.608 115.608 118.333 -2.725 RESID 69 (S): HA 4.321 4.321 4.418 -0.097 RESID 69 (S): CA 60.088 60.088 58.894 1.194 RESID 69 (S): CB 63.235 63.235 63.752 -0.517 RESID 69 (S): H 8.488 8.488 8.285 0.203 RESID 70 (K): N 121.729 121.729 121.141 0.588 RESID 70 (K): HA 4.400 4.400 4.140 0.260 RESID 70 (K): CA 55.358 55.358 56.822 -1.464 RESID 70 (K): CB 32.498 32.498 33.087 -0.589 RESID 70 (K): H 7.698 7.698 8.078 -0.380 RESID 71 (K): N 121.014 121.014 115.409 5.605 RESID 71 (K): HA 4.389 4.389 3.999 0.390 RESID 71 (K): CA 56.609 56.609 57.526 -0.917 RESID 71 (K): CB 33.261 33.261 31.870 1.391 RESID 71 (K): H 7.754 7.754 8.177 -0.423 RESID 72 (R): N 122.136 122.136 120.641 1.495 RESID 72 (R): HA 4.576 4.576 4.630 -0.054 RESID 72 (R): CA 55.033 55.033 55.384 -0.351 RESID 72 (R): CB 32.195 32.195 34.721 -2.526 RESID 72 (R): H 8.400 8.400 8.883 -0.483 RESID 73 (K): N 121.365 121.365 122.313 -0.948 RESID 73 (K): HA 4.881 4.881 4.673 0.208 RESID 73 (K): CA 55.369 55.369 55.539 -0.170 RESID 73 (K): CB 34.567 34.567 32.157 2.409 RESID 73 (K): H 8.399 8.399 8.533 -0.134 RESID 74 (D): N 122.006 122.006 123.148 -1.142 RESID 74 (D): HA 4.640 4.640 4.676 -0.036 RESID 74 (D): CA 52.882 52.882 54.247 -1.365 RESID 74 (D): CB 40.407 40.407 40.841 -0.434 RESID 74 (D): H 8.570 8.570 8.497 0.073 RESID 75 (N): N 116.314 116.314 117.543 -1.229 RESID 75 (N): HA 4.541 4.541 4.681 -0.140 RESID 75 (N): CA 54.798 54.798 53.512 1.286 RESID 75 (N): CB 38.242 38.242 39.953 -1.711 RESID 75 (N): H 8.417 8.417 7.904 0.513 RESID 76 (E): N 119.074 119.074 124.077 -5.003 RESID 76 (E): HA 4.372 4.372 4.131 0.241 RESID 76 (E): CA 56.163 56.163 57.926 -1.763 RESID 76 (E): CB 30.203 30.203 29.503 0.700 RESID 76 (E): H 8.166 8.166 8.775 -0.609 RESID 77 (G): N 107.105 107.105 112.827 -5.722 RESID 77 (G): CA 45.278 45.278 44.854 0.424 RESID 77 (G): H 8.115 8.115 8.697 -0.582 RESID 78 (N): N 119.847 119.847 117.553 2.294 RESID 78 (N): HA 4.741 4.741 4.739 0.002 RESID 78 (N): CA 52.832 52.832 52.990 -0.158 RESID 78 (N): CB 39.118 39.118 41.255 -2.137 RESID 78 (N): H 8.545 8.545 8.004 0.541 RESID 79 (E): N 121.696 121.696 123.038 -1.342 RESID 79 (E): HA 4.459 4.459 4.804 -0.345 RESID 79 (E): CA 56.747 56.747 54.864 1.883 RESID 79 (E): CB 30.605 30.605 31.442 -0.837 RESID 79 (E): H 8.681 8.681 8.463 0.218 RESID 80 (V): N 123.885 123.885 124.413 -0.528 RESID 80 (V): HA 4.238 4.238 4.323 -0.085 RESID 80 (V): CA 61.531 61.531 60.314 1.217 RESID 80 (V): CB 33.500 33.500 33.282 0.218 RESID 80 (V): H 8.551 8.551 9.217 -0.666 RESID 81 (V): N 126.595 126.595 126.711 -0.116 RESID 81 (V): HA 4.419 4.419 4.462 -0.043 RESID 81 (V): CA 59.529 59.529 58.889 0.640 RESID 81 (V): CB 32.822 32.822 33.622 -0.800 RESID 81 (V): H 8.397 8.397 8.339 0.058 RESID 82 (P): HA 4.421 4.421 4.227 0.194 RESID 82 (P): CA 62.661 62.661 63.517 -0.856 RESID 82 (P): CB 32.336 32.336 30.851 1.485 RESID 83 (K): N 121.854 121.854 124.533 -2.679 RESID 83 (K): HA 4.562 4.562 4.301 0.261 RESID 83 (K): CA 53.596 53.596 55.673 -2.077 RESID 83 (K): CB 32.408 32.408 32.123 0.285 RESID 83 (K): H 8.309 8.309 7.791 0.518 RESID 84 (P): HA 4.303 4.303 4.481 -0.178 RESID 84 (P): CA 62.543 62.543 62.369 0.174 RESID 84 (P): CB 32.729 32.729 32.607 0.122 RESID 85 (Q): N 121.286 121.286 119.703 1.583 RESID 85 (Q): HA 4.143 4.143 4.561 -0.418 RESID 85 (Q): CA 56.055 56.055 54.595 1.460 RESID 85 (Q): CB 29.738 29.738 30.368 -0.630 RESID 85 (Q): H 8.461 8.461 8.556 -0.095 RESID 86 (R): N 120.981 120.981 125.916 -4.935 RESID 86 (R): HA 5.167 5.167 5.365 -0.198 RESID 86 (R): CA 54.514 54.514 54.882 -0.368 RESID 86 (R): CB 33.327 33.327 32.105 1.222 RESID 86 (R): H 8.247 8.247 8.463 -0.216 RESID 87 (H): N 120.562 120.562 123.940 -3.378 RESID 87 (H): HA 4.724 4.724 5.052 -0.328 RESID 87 (H): CA 54.106 54.106 55.108 -1.002 RESID 87 (H): CB 33.449 33.449 32.937 0.512 RESID 87 (H): H 8.613 8.613 9.321 -0.708 RESID 88 (M): N 126.389 126.389 117.995 8.394 RESID 88 (M): HA 5.284 5.284 5.478 -0.194 RESID 88 (M): CA 54.720 54.720 54.776 -0.056 RESID 88 (M): CB 36.014 36.014 36.135 -0.121 RESID 88 (M): H 8.732 8.732 8.596 0.136 RESID 89 (F): N 122.260 122.260 119.137 3.123 RESID 89 (F): HA 5.192 5.192 5.060 0.132 RESID 89 (F): CA 56.246 56.246 57.346 -1.099 RESID 89 (F): CB 44.171 44.171 43.935 0.236 RESID 89 (F): H 9.005 9.005 9.287 -0.282 RESID 90 (S): N 115.889 115.889 116.325 -0.436 RESID 90 (S): HA 5.637 5.637 4.987 0.650 RESID 90 (S): CA 56.750 56.750 57.505 -0.755 RESID 90 (S): CB 64.977 64.977 64.855 0.122 RESID 90 (S): H 8.652 8.652 8.603 0.049 RESID 91 (F): N 120.746 120.746 122.556 -1.810 RESID 91 (F): HA 4.879 4.879 4.816 0.063 RESID 91 (F): CA 57.418 57.418 57.923 -0.505 RESID 91 (F): CB 43.524 43.524 43.561 -0.037 RESID 91 (F): H 8.970 8.970 9.173 -0.203 RESID 92 (N): N 115.909 115.909 119.193 -3.284 RESID 92 (N): HA 5.091 5.091 4.859 0.232 RESID 92 (N): CA 52.517 52.517 52.852 -0.335 RESID 92 (N): CB 39.934 39.934 39.180 0.754 RESID 92 (N): H 9.113 9.113 8.850 0.263 RESID 93 (N): N 118.503 118.503 116.792 1.711 RESID 93 (N): HA 4.900 4.900 4.891 0.009 RESID 93 (N): CA 53.078 53.078 53.653 -0.575 RESID 93 (N): CB 41.874 41.874 41.404 0.471 RESID 93 (N): H 7.266 7.266 7.697 -0.431 RESID 94 (R): N 130.177 130.177 124.881 5.296 RESID 94 (R): HA 3.857 3.857 4.001 -0.144 RESID 94 (R): CA 59.154 59.154 59.549 -0.395 RESID 94 (R): CB 30.101 30.101 30.356 -0.255 RESID 94 (R): H 9.309 9.309 8.866 0.443 RESID 95 (T): N 115.564 115.564 114.329 1.235 RESID 95 (T): HA 4.008 4.008 4.063 -0.055 RESID 95 (T): CA 66.418 66.418 65.737 0.681 RESID 95 (T): CB 67.841 67.841 68.451 -0.610 RESID 95 (T): H 7.970 7.970 8.284 -0.314 RESID 96 (V): N 121.776 121.776 121.839 -0.063 RESID 96 (V): HA 3.777 3.777 3.806 -0.029 RESID 96 (V): CA 66.018 66.018 65.895 0.123 RESID 96 (V): CB 32.273 32.273 31.769 0.504 RESID 96 (V): H 7.585 7.585 7.519 0.066 RESID 97 (M): N 117.500 117.500 119.946 -2.446 RESID 97 (M): HA 2.353 2.353 3.408 -1.054 RESID 97 (M): CA 59.703 59.703 59.191 0.512 RESID 97 (M): CB 32.302 32.302 32.093 0.209 RESID 97 (M): H 7.324 7.324 8.082 -0.758 RESID 98 (D): N 118.161 118.161 118.944 -0.783 RESID 98 (D): HA 4.281 4.281 4.368 -0.087 RESID 98 (D): CA 57.434 57.434 57.575 -0.141 RESID 98 (D): CB 39.964 39.964 40.587 -0.623 RESID 98 (D): H 8.705 8.705 7.938 0.767 RESID 99 (N): N 120.218 120.218 118.399 1.819 RESID 99 (N): HA 4.451 4.451 4.480 -0.029 RESID 99 (N): CA 55.838 55.838 56.217 -0.379 RESID 99 (N): CB 38.401 38.401 38.767 -0.367 RESID 99 (N): H 8.094 8.094 7.393 0.701 RESID 100 (I): N 121.139 121.139 120.573 0.566 RESID 100 (I): HA 3.635 3.635 3.676 -0.041 RESID 100 (I): CA 62.888 62.888 63.575 -0.688 RESID 100 (I): CB 35.731 35.731 36.791 -1.060 RESID 100 (I): H 8.035 8.035 8.019 0.016 RESID 101 (K): N 120.778 120.778 120.427 0.351 RESID 101 (K): HA 3.642 3.642 3.874 -0.232 RESID 101 (K): CA 60.381 60.381 59.861 0.520 RESID 101 (K): CB 32.801 32.801 32.252 0.549 RESID 101 (K): H 8.911 8.911 7.786 1.125 RESID 102 (M): N 116.806 116.806 117.893 -1.087 RESID 102 (M): HA 4.183 4.183 4.135 0.048 RESID 102 (M): CA 58.598 58.598 59.049 -0.451 RESID 102 (M): CB 32.203 32.203 32.558 -0.355 RESID 102 (M): H 8.043 8.043 7.861 0.182 RESID 103 (T): N 117.934 117.934 115.643 2.291 RESID 103 (T): HA 3.851 3.851 4.003 -0.152 RESID 103 (T): CA 66.460 66.460 65.653 0.807 RESID 103 (T): CB 68.233 68.233 68.384 -0.151 RESID 103 (T): H 7.683 7.683 7.702 -0.019 RESID 104 (L): N 119.371 119.371 122.470 -3.099 RESID 104 (L): HA 3.872 3.872 3.926 -0.054 RESID 104 (L): CA 58.007 58.007 58.014 -0.007 RESID 104 (L): CB 42.997 42.997 41.815 1.183 RESID 104 (L): H 8.542 8.542 8.435 0.107 RESID 105 (Q): N 118.153 118.153 117.519 0.634 RESID 105 (Q): HA 3.907 3.907 3.925 -0.018 RESID 105 (Q): CA 59.305 59.305 58.916 0.390 RESID 105 (Q): CB 28.375 28.375 28.032 0.343 RESID 105 (Q): H 8.726 8.726 8.465 0.261 RESID 106 (Q): N 118.162 118.162 118.112 0.050 RESID 106 (Q): HA 4.052 4.052 4.141 -0.089 RESID 106 (Q): CA 58.747 58.747 58.572 0.175 RESID 106 (Q): CB 28.417 28.417 28.762 -0.345 RESID 106 (Q): H 7.588 7.588 7.557 0.031 RESID 107 (I): N 120.255 120.255 119.631 0.624 RESID 107 (I): HA 3.461 3.461 3.810 -0.349 RESID 107 (I): CA 65.536 65.536 64.404 1.132 RESID 107 (I): CB 39.172 39.172 38.065 1.107 RESID 107 (I): H 7.816 7.816 7.573 0.243 RESID 108 (I): N 117.519 117.519 119.162 -1.643 RESID 108 (I): HA 3.789 3.789 3.917 -0.128 RESID 108 (I): CA 65.619 65.619 64.315 1.304 RESID 108 (I): CB 38.319 38.319 38.025 0.294 RESID 108 (I): H 8.727 8.727 8.105 0.622 RESID 109 (S): N 114.275 114.275 115.146 -0.871 RESID 109 (S): HA 4.204 4.204 4.267 -0.063 RESID 109 (S): CA 61.715 61.715 61.588 0.127 RESID 109 (S): CB 62.696 62.696 63.537 -0.841 RESID 109 (S): H 7.836 7.836 8.220 -0.384 RESID 110 (R): N 121.119 121.119 120.754 0.365 RESID 110 (R): HA 4.114 4.114 4.005 0.109 RESID 110 (R): CA 58.274 58.274 58.605 -0.331 RESID 110 (R): CB 29.794 29.794 29.293 0.501 RESID 110 (R): H 7.552 7.552 7.738 -0.186 RESID 111 (Y): N 117.159 117.159 117.751 -0.592 RESID 111 (Y): HA 4.771 4.771 4.569 0.202 RESID 111 (Y): CA 57.679 57.679 58.771 -1.092 RESID 111 (Y): CB 37.584 37.584 38.298 -0.714 RESID 111 (Y): H 7.455 7.455 7.731 -0.276 RESID 112 (K): N 121.022 121.022 119.295 1.727 RESID 112 (K): HA 4.350 4.350 4.196 0.154 RESID 112 (K): CA 57.422 57.422 59.094 -1.672 RESID 112 (K): CB 32.969 32.969 32.435 0.534 RESID 112 (K): H 7.767 7.767 7.753 0.014 RESID 113 (D): N 120.691 120.691 117.214 3.477 RESID 113 (D): HA 4.622 4.622 4.717 -0.095 RESID 113 (D): CA 54.316 54.316 55.686 -1.370 RESID 113 (D): CB 41.040 41.040 41.523 -0.483 RESID 113 (D): H 8.284 8.284 7.651 0.633 RESID 114 (A): N 123.637 123.637 121.645 1.992 RESID 114 (A): HA 4.341 4.341 4.184 0.157 RESID 114 (A): CA 52.958 52.958 52.706 0.252 RESID 114 (A): CB 18.898 18.898 19.486 -0.588 RESID 114 (A): H 8.025 8.025 7.636 0.389 N HA C CA CB H RESID 4 (S): -3.594 0.505 ----- -0.984 -0.267 -0.170 RESID 5 (G): -0.278 ----- ----- 0.137 ----- 0.032 RESID 6 (A): 2.303 0.590 ----- -0.137 -0.107 0.081 RESID 7 (A): -5.389 0.422 ----- 0.777 1.926 -0.069 RESID 8 (I): 2.337 -0.376 ----- -0.023 -0.049 0.840 RESID 9 (F): 2.495 -0.095 ----- 0.147 -1.643 0.112 RESID 10 (E): 0.221 -0.455 ----- 0.057 -1.607 0.460 RESID 11 (K): -11.502 -0.665 ----- 1.711 -1.832 -0.414 RESID 12 (V): 5.230 0.008 ----- 0.769 -0.138 0.241 RESID 13 (S): 0.095 -0.214 ----- 1.951 0.539 -0.132 RESID 14 (G): 0.967 ----- ----- 1.958 ----- -0.048 RESID 15 (I): 3.904 0.171 ----- 0.955 2.290 -0.413 RESID 16 (I): 2.013 -0.082 ----- 0.516 0.146 0.617 RESID 17 (A): -1.924 -0.097 ----- 0.598 0.543 -0.285 RESID 18 (I): -2.164 -0.031 ----- -0.089 0.225 0.666 RESID 19 (N): 1.949 0.060 ----- -0.404 -0.126 0.242 RESID 20 (E): -2.210 0.290 ----- -0.998 1.397 0.166 RESID 21 (D): 2.887 -0.008 ----- 0.332 -0.367 0.644 RESID 22 (V): -5.799 0.460 ----- -5.392 1.623 -1.165 RESID 23 (S): 4.976 0.231 ----- -4.953 2.921 -0.254 RESID 24 (P): ----- 0.114 ----- -0.864 2.855 ----- RESID 25 (A): 2.546 0.265 ----- -0.033 2.512 0.083 RESID 26 (E): -7.583 0.112 ----- -0.641 0.452 -0.312 RESID 27 (L): 1.296 0.259 ----- -0.292 1.323 -0.271 RESID 28 (T): -2.448 0.186 ----- -1.002 0.996 0.448 RESID 29 (W): 1.463 0.054 ----- -0.022 -0.665 0.792 RESID 30 (R): -0.564 0.330 ----- 0.149 0.872 -1.178 RESID 31 (S): 1.535 0.204 ----- -0.926 0.248 0.128 RESID 32 (T): -0.647 -0.226 ----- 1.458 -0.245 -0.400 RESID 33 (D): -2.128 0.023 ----- -0.502 -1.124 0.564 RESID 34 (G): -0.097 ----- ----- 0.663 ----- 0.519 RESID 35 (D): -1.474 -0.191 ----- 0.294 -0.632 0.129 RESID 36 (K): -1.136 0.214 ----- -0.254 2.298 -0.195 RESID 37 (V): -2.955 0.451 ----- -0.320 0.812 -0.026 RESID 38 (H): 1.673 -0.093 ----- 1.635 1.435 1.240 RESID 39 (T): 5.939 0.193 ----- -0.302 0.963 -0.185 RESID 40 (V): -1.882 -0.591 ----- 0.109 -1.480 0.504 RESID 41 (V): 3.254 -0.006 ----- 0.993 -0.859 0.512 RESID 42 (L): 3.091 -0.307 ----- 1.883 -0.868 0.578 RESID 43 (S): -5.162 -0.207 ----- -1.957 -1.525 -1.167 RESID 44 (T): -1.824 0.366 ----- -1.635 1.129 0.220 RESID 45 (I): 0.140 0.432 ----- -3.777 -0.943 -0.402 RESID 46 (D): 2.872 -0.055 ----- -0.139 0.267 0.210 RESID 47 (K): -5.358 0.187 ----- -0.305 0.908 -0.435 RESID 48 (L): 0.592 0.542 ----- -1.178 0.515 0.314 RESID 49 (Q): -0.011 0.287 ----- -0.914 -0.598 0.490 RESID 50 (A): 0.457 1.091 ----- -1.242 1.550 0.685 RESID 51 (T): -0.741 -0.170 ----- -1.207 -0.850 -0.097 RESID 52 (P): ----- 0.141 ----- 0.193 0.456 ----- RESID 53 (A): ----- -0.184 ----- 0.966 -0.822 ----- RESID 54 (S): -7.481 -0.121 ----- -1.175 -0.167 -0.527 RESID 55 (S): 0.159 -0.025 ----- -1.269 0.466 -0.017 RESID 56 (E): -0.162 0.116 ----- -0.986 -0.685 0.211 RESID 57 (K): -1.108 0.082 ----- -1.027 0.940 0.008 RESID 58 (M): -1.837 -0.379 ----- -0.325 1.685 -0.003 RESID 59 (M): 0.227 0.555 ----- -0.428 1.170 -0.181 RESID 60 (L): -1.560 0.283 ----- -0.702 0.879 -0.259 RESID 61 (R): -0.557 0.106 ----- -0.146 0.228 -2.901 RESID 62 (L): 0.263 0.296 ----- -0.016 -1.319 -0.029 RESID 63 (I): 1.535 -0.451 ----- 1.610 -0.536 0.466 RESID 64 (G): 1.438 ----- ----- 2.116 ----- 0.338 RESID 65 (K): 1.073 -0.150 ----- 0.165 0.750 0.314 RESID 66 (V): 7.117 -0.228 ----- 1.546 -1.558 0.528 RESID 67 (D): 2.817 -0.143 ----- -1.055 -0.592 -0.338 RESID 68 (E): 2.021 -0.291 ----- 0.600 0.616 0.097 RESID 69 (S): -2.725 -0.097 ----- 1.194 -0.517 0.203 RESID 70 (K): 0.588 0.260 ----- -1.464 -0.589 -0.380 RESID 71 (K): 5.605 0.390 ----- -0.917 1.391 -0.423 RESID 72 (R): 1.495 -0.054 ----- -0.351 -2.526 -0.483 RESID 73 (K): -0.948 0.208 ----- -0.170 2.409 -0.134 RESID 74 (D): -1.142 -0.036 ----- -1.365 -0.434 0.073 RESID 75 (N): -1.229 -0.140 ----- 1.286 -1.711 0.513 RESID 76 (E): -5.003 0.241 ----- -1.763 0.700 -0.609 RESID 77 (G): -5.722 ----- ----- 0.424 ----- -0.582 RESID 78 (N): 2.294 0.002 ----- -0.158 -2.137 0.541 RESID 79 (E): -1.342 -0.345 ----- 1.883 -0.837 0.218 RESID 80 (V): -0.528 -0.085 ----- 1.217 0.218 -0.666 RESID 81 (V): -0.116 -0.043 ----- 0.640 -0.800 0.058 RESID 82 (P): ----- 0.194 ----- -0.856 1.485 ----- RESID 83 (K): -2.679 0.261 ----- -2.077 0.285 0.518 RESID 84 (P): ----- -0.178 ----- 0.174 0.122 ----- RESID 85 (Q): 1.583 -0.418 ----- 1.460 -0.630 -0.095 RESID 86 (R): -4.935 -0.198 ----- -0.368 1.222 -0.216 RESID 87 (H): -3.378 -0.328 ----- -1.002 0.512 -0.708 RESID 88 (M): 8.394 -0.194 ----- -0.056 -0.121 0.136 RESID 89 (F): 3.123 0.132 ----- -1.099 0.236 -0.282 RESID 90 (S): -0.436 0.650 ----- -0.755 0.122 0.049 RESID 91 (F): -1.810 0.063 ----- -0.505 -0.037 -0.203 RESID 92 (N): -3.284 0.232 ----- -0.335 0.754 0.263 RESID 93 (N): 1.711 0.009 ----- -0.575 0.471 -0.431 RESID 94 (R): 5.296 -0.144 ----- -0.395 -0.255 0.443 RESID 95 (T): 1.235 -0.055 ----- 0.681 -0.610 -0.314 RESID 96 (V): -0.063 -0.029 ----- 0.123 0.504 0.066 RESID 97 (M): -2.446 -1.054 ----- 0.512 0.209 -0.758 RESID 98 (D): -0.783 -0.087 ----- -0.141 -0.623 0.767 RESID 99 (N): 1.819 -0.029 ----- -0.379 -0.367 0.701 RESID 100 (I): 0.566 -0.041 ----- -0.688 -1.060 0.016 RESID 101 (K): 0.351 -0.232 ----- 0.520 0.549 1.125 RESID 102 (M): -1.087 0.048 ----- -0.451 -0.355 0.182 RESID 103 (T): 2.291 -0.152 ----- 0.807 -0.151 -0.019 RESID 104 (L): -3.099 -0.054 ----- -0.007 1.183 0.107 RESID 105 (Q): 0.634 -0.018 ----- 0.390 0.343 0.261 RESID 106 (Q): 0.050 -0.089 ----- 0.175 -0.345 0.031 RESID 107 (I): 0.624 -0.349 ----- 1.132 1.107 0.243 RESID 108 (I): -1.643 -0.128 ----- 1.304 0.294 0.622 RESID 109 (S): -0.871 -0.063 ----- 0.127 -0.841 -0.384 RESID 110 (R): 0.365 0.109 ----- -0.331 0.501 -0.186 RESID 111 (Y): -0.592 0.202 ----- -1.092 -0.714 -0.276 RESID 112 (K): 1.727 0.154 ----- -1.672 0.534 0.014 RESID 113 (D): 3.477 -0.095 ----- -1.370 -0.483 0.633 RESID 114 (A): 1.992 0.157 ----- 0.252 -0.588 0.389 DATA CS_STAT_INFO N RMS: 3.088 ppm Count: 106 Average Difference: 0.088 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 117 Average Difference: -0.014 +/- 0.303 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: 1.218 ppm Count: 112 Average Difference: 0.172 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 1.116 ppm Count: 107 Average Difference: -0.165 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 106 Average Difference: -0.025 +/- 0.537 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.735 -0.064 RESID 3 (H): CA 56.018 56.018 55.369 0.649 RESID 3 (H): CB 31.012 31.012 28.778 2.234 RESID 4 (S): N 113.582 113.582 116.522 -2.940 RESID 4 (S): HA 5.476 5.476 5.018 0.458 RESID 4 (S): CA 56.911 56.911 57.966 -1.055 RESID 4 (S): CB 66.007 66.007 66.290 -0.282 RESID 4 (S): H 7.846 7.846 7.741 0.105 RESID 5 (G): N 106.287 106.287 106.256 0.031 RESID 5 (G): CA 45.598 45.598 45.687 -0.089 RESID 5 (G): H 8.370 8.370 8.282 0.088 RESID 6 (A): N 125.234 125.234 125.256 -0.022 RESID 6 (A): HA 4.944 4.944 4.755 0.189 RESID 6 (A): CA 52.724 52.724 52.599 0.125 RESID 6 (A): CB 19.191 19.191 18.882 0.309 RESID 6 (A): H 8.641 8.641 8.724 -0.083 RESID 7 (A): N 120.006 120.006 126.821 -6.815 RESID 7 (A): HA 4.646 4.646 4.479 0.167 RESID 7 (A): CA 51.586 51.586 49.277 2.309 RESID 7 (A): CB 23.812 23.812 22.326 1.486 RESID 7 (A): H 8.383 8.383 8.400 -0.017 RESID 8 (I): N 125.510 125.510 122.159 3.351 RESID 8 (I): HA 4.983 4.983 5.415 -0.432 RESID 8 (I): CA 60.045 60.045 60.419 -0.374 RESID 8 (I): CB 39.721 39.721 39.766 -0.044 RESID 8 (I): H 9.350 9.350 7.982 1.368 RESID 9 (F): N 129.603 129.603 126.935 2.668 RESID 9 (F): HA 4.285 4.285 4.318 -0.033 RESID 9 (F): CA 56.230 56.230 56.039 0.191 RESID 9 (F): CB 39.649 39.649 42.037 -2.388 RESID 9 (F): H 8.451 8.451 8.321 0.130 RESID 10 (E): N 126.293 126.293 125.503 0.790 RESID 10 (E): HA 3.170 3.170 3.684 -0.514 RESID 10 (E): CA 56.764 56.764 56.646 0.118 RESID 10 (E): CB 26.641 26.641 28.356 -1.715 RESID 10 (E): H 8.689 8.689 8.141 0.548 RESID 11 (K): N 104.794 104.794 114.321 -9.527 RESID 11 (K): HA 3.397 3.397 4.024 -0.627 RESID 11 (K): CA 58.589 58.589 56.925 1.664 RESID 11 (K): CB 30.213 30.213 31.373 -1.160 RESID 11 (K): H 7.878 7.878 8.282 -0.404 RESID 12 (V): N 123.788 123.788 118.705 5.083 RESID 12 (V): HA 4.410 4.410 4.305 0.105 RESID 12 (V): CA 61.803 61.803 61.047 0.756 RESID 12 (V): CB 34.310 34.310 35.600 -1.290 RESID 12 (V): H 7.923 7.923 7.163 0.760 RESID 13 (S): N 121.865 121.865 123.261 -1.396 RESID 13 (S): HA 4.618 4.618 4.934 -0.316 RESID 13 (S): CA 59.724 59.724 59.000 0.724 RESID 13 (S): CB 63.709 63.709 63.653 0.056 RESID 13 (S): H 8.880 8.880 8.914 -0.034 RESID 14 (G): N 113.235 113.235 111.916 1.319 RESID 14 (G): CA 46.397 46.397 44.974 1.423 RESID 14 (G): H 8.283 8.283 8.293 -0.010 RESID 15 (I): N 123.254 123.254 119.324 3.930 RESID 15 (I): HA 4.807 4.807 4.532 0.275 RESID 15 (I): CA 59.373 59.373 58.564 0.809 RESID 15 (I): CB 41.731 41.731 38.847 2.884 RESID 15 (I): H 8.305 8.305 8.046 0.259 RESID 16 (I): N 128.582 128.582 127.187 1.395 RESID 16 (I): HA 4.966 4.966 5.273 -0.307 RESID 16 (I): CA 59.827 59.827 59.120 0.707 RESID 16 (I): CB 41.896 41.896 42.029 -0.133 RESID 16 (I): H 9.425 9.425 8.766 0.659 RESID 17 (A): N 128.450 128.450 129.406 -0.956 RESID 17 (A): HA 5.092 5.092 5.232 -0.140 RESID 17 (A): CA 51.225 51.225 50.544 0.681 RESID 17 (A): CB 22.309 22.309 22.148 0.161 RESID 17 (A): H 8.969 8.969 9.253 -0.284 RESID 18 (I): N 122.347 122.347 124.242 -1.895 RESID 18 (I): HA 4.573 4.573 4.444 0.129 RESID 18 (I): CA 60.692 60.692 60.980 -0.288 RESID 18 (I): CB 39.160 39.160 38.798 0.362 RESID 18 (I): H 8.663 8.663 8.022 0.641 RESID 19 (N): N 128.337 128.337 127.244 1.093 RESID 19 (N): HA 5.065 5.065 4.896 0.170 RESID 19 (N): CA 51.685 51.685 52.369 -0.684 RESID 19 (N): CB 39.666 39.666 38.932 0.734 RESID 19 (N): H 9.375 9.375 9.014 0.361 RESID 20 (E): N 121.680 121.680 120.937 0.743 RESID 20 (E): HA 4.692 4.692 4.447 0.245 RESID 20 (E): CA 55.920 55.920 56.634 -0.714 RESID 20 (E): CB 30.883 30.883 29.763 1.120 RESID 20 (E): H 9.037 9.037 8.296 0.741 RESID 21 (D): N 121.002 121.002 117.893 3.109 RESID 21 (D): HA 4.608 4.608 4.602 0.006 RESID 21 (D): CA 55.496 55.496 55.112 0.384 RESID 21 (D): CB 40.690 40.690 41.471 -0.781 RESID 21 (D): H 8.715 8.715 8.250 0.465 RESID 22 (V): N 113.093 113.093 115.795 -2.702 RESID 22 (V): HA 4.311 4.311 4.373 -0.062 RESID 22 (V): CA 59.108 59.108 60.861 -1.753 RESID 22 (V): CB 34.034 34.034 33.378 0.656 RESID 22 (V): H 6.833 6.833 7.498 -0.665 RESID 23 (S): N 114.961 114.961 115.784 -0.823 RESID 23 (S): HA 4.730 4.730 4.292 0.438 RESID 23 (S): CA 53.648 53.648 60.732 -7.084 RESID 23 (S): CB 64.924 64.924 61.235 3.689 RESID 23 (S): H 8.044 8.044 8.479 -0.435 RESID 24 (P): HA 4.756 4.756 4.157 0.599 RESID 24 (P): CA 62.854 62.854 63.515 -0.661 RESID 24 (P): CB 34.798 34.798 31.878 2.920 RESID 25 (A): N 120.374 120.374 118.299 2.075 RESID 25 (A): HA 4.504 4.504 4.070 0.434 RESID 25 (A): CA 52.535 52.535 52.717 -0.181 RESID 25 (A): CB 20.714 20.714 19.035 1.679 RESID 25 (A): H 7.955 7.955 7.784 0.171 RESID 26 (E): N 115.442 115.442 120.291 -4.849 RESID 26 (E): HA 5.034 5.034 4.984 0.050 RESID 26 (E): CA 54.061 54.061 54.780 -0.719 RESID 26 (E): CB 34.528 34.528 34.665 -0.137 RESID 26 (E): H 7.847 7.847 8.120 -0.273 RESID 27 (L): N 124.501 124.501 122.657 1.844 RESID 27 (L): HA 5.021 5.021 4.923 0.098 RESID 27 (L): CA 53.585 53.585 54.081 -0.496 RESID 27 (L): CB 45.727 45.727 45.037 0.690 RESID 27 (L): H 8.878 8.878 9.156 -0.278 RESID 28 (T): N 121.690 121.690 122.068 -0.378 RESID 28 (T): HA 5.200 5.200 4.888 0.312 RESID 28 (T): CA 61.259 61.259 62.300 -1.042 RESID 28 (T): CB 71.693 71.693 69.840 1.853 RESID 28 (T): H 9.264 9.264 9.203 0.061 RESID 29 (W): N 129.692 129.692 130.163 -0.471 RESID 29 (W): HA 5.417 5.417 5.290 0.127 RESID 29 (W): CA 55.805 55.805 55.816 -0.011 RESID 29 (W): CB 32.181 32.181 32.576 -0.395 RESID 29 (W): H 9.429 9.429 9.461 -0.032 RESID 30 (R): N 126.426 126.426 127.885 -1.459 RESID 30 (R): HA 4.813 4.813 4.829 -0.016 RESID 30 (R): CA 53.349 53.349 53.125 0.224 RESID 30 (R): CB 33.832 33.832 32.652 1.180 RESID 30 (R): H 7.602 7.602 8.537 -0.935 RESID 31 (S): N 118.496 118.496 119.235 -0.739 RESID 31 (S): HA 4.108 4.108 3.836 0.272 RESID 31 (S): CA 57.777 57.777 59.469 -1.692 RESID 31 (S): CB 64.221 64.221 63.456 0.765 RESID 31 (S): H 8.089 8.089 8.430 -0.341 RESID 32 (T): N 119.210 119.210 118.843 0.367 RESID 32 (T): HA 3.855 3.855 4.041 -0.186 RESID 32 (T): CA 66.281 66.281 64.963 1.318 RESID 32 (T): CB 68.554 68.554 69.352 -0.798 RESID 32 (T): H 8.542 8.542 9.002 -0.460 RESID 33 (D): N 117.365 117.365 118.344 -0.979 RESID 33 (D): HA 4.614 4.614 4.722 -0.108 RESID 33 (D): CA 54.460 54.460 54.741 -0.281 RESID 33 (D): CB 41.103 41.103 42.725 -1.622 RESID 33 (D): H 8.220 8.220 8.398 -0.178 RESID 34 (G): N 107.685 107.685 109.173 -1.488 RESID 34 (G): CA 45.622 45.622 45.195 0.427 RESID 34 (G): H 8.254 8.254 8.178 0.076 RESID 35 (D): N 118.050 118.050 116.379 1.671 RESID 35 (D): HA 4.509 4.509 4.623 -0.114 RESID 35 (D): CA 54.826 54.826 53.461 1.365 RESID 35 (D): CB 41.168 41.168 40.808 0.360 RESID 35 (D): H 8.257 8.257 8.345 -0.088 RESID 36 (K): N 120.447 120.447 120.055 0.392 RESID 36 (K): HA 4.813 4.813 4.659 0.154 RESID 36 (K): CA 55.533 55.533 55.809 -0.276 RESID 36 (K): CB 35.789 35.789 34.862 0.927 RESID 36 (K): H 7.757 7.757 7.370 0.387 RESID 37 (V): N 121.785 121.785 120.790 0.995 RESID 37 (V): HA 5.272 5.272 4.980 0.292 RESID 37 (V): CA 60.276 60.276 60.814 -0.538 RESID 37 (V): CB 35.955 35.955 35.591 0.364 RESID 37 (V): H 8.535 8.535 8.463 0.072 RESID 38 (H): N 126.415 126.415 127.935 -1.520 RESID 38 (H): HA 5.047 5.047 5.189 -0.142 RESID 38 (H): CA 56.077 56.077 55.070 1.007 RESID 38 (H): CB 34.269 34.269 33.745 0.524 RESID 38 (H): H 9.656 9.656 9.877 -0.221 RESID 39 (T): N 124.285 124.285 121.860 2.425 RESID 39 (T): HA 5.138 5.138 5.205 -0.067 RESID 39 (T): CA 61.509 61.509 61.140 0.369 RESID 39 (T): CB 71.004 71.004 69.746 1.258 RESID 39 (T): H 8.349 8.349 8.123 0.226 RESID 40 (V): N 126.093 126.093 127.313 -1.220 RESID 40 (V): HA 3.906 3.906 4.362 -0.456 RESID 40 (V): CA 60.445 60.445 58.901 1.544 RESID 40 (V): CB 34.403 34.403 34.979 -0.576 RESID 40 (V): H 9.368 9.368 8.765 0.603 RESID 41 (V): N 130.582 130.582 128.602 1.980 RESID 41 (V): HA 3.973 3.973 3.973 -0.000 RESID 41 (V): CA 63.777 63.777 62.529 1.248 RESID 41 (V): CB 30.955 30.955 31.374 -0.419 RESID 41 (V): H 9.031 9.031 8.673 0.358 RESID 42 (L): N 130.805 130.805 128.030 2.775 RESID 42 (L): HA 3.933 3.933 4.263 -0.330 RESID 42 (L): CA 58.672 58.672 57.251 1.421 RESID 42 (L): CB 40.971 40.971 42.097 -1.126 RESID 42 (L): H 9.178 9.178 8.635 0.543 RESID 43 (S): N 109.190 109.190 115.985 -6.795 RESID 43 (S): HA 3.913 3.913 4.133 -0.220 RESID 43 (S): CA 59.401 59.401 61.816 -2.415 RESID 43 (S): CB 61.407 61.407 62.752 -1.345 RESID 43 (S): H 6.954 6.954 7.821 -0.867 RESID 44 (T): N 110.305 110.305 114.506 -4.201 RESID 44 (T): HA 4.508 4.508 4.188 0.320 RESID 44 (T): CA 62.173 62.173 64.391 -2.217 RESID 44 (T): CB 69.990 69.990 68.828 1.162 RESID 44 (T): H 7.640 7.640 8.390 -0.750 RESID 45 (I): N 120.886 120.886 120.541 0.345 RESID 45 (I): HA 4.307 4.307 4.088 0.219 RESID 45 (I): CA 57.892 57.892 62.404 -4.512 RESID 45 (I): CB 36.526 36.526 37.584 -1.058 RESID 45 (I): H 7.100 7.100 7.601 -0.501 RESID 46 (D): N 126.383 126.383 124.594 1.789 RESID 46 (D): HA 4.690 4.690 4.790 -0.100 RESID 46 (D): CA 54.787 54.787 54.551 0.236 RESID 46 (D): CB 44.737 44.737 44.222 0.515 RESID 46 (D): H 9.315 9.315 9.072 0.243 RESID 47 (K): N 112.478 112.478 118.262 -5.784 RESID 47 (K): HA 4.720 4.720 4.654 0.066 RESID 47 (K): CA 54.531 54.531 54.518 0.013 RESID 47 (K): CB 36.758 36.758 35.706 1.052 RESID 47 (K): H 7.534 7.534 7.595 -0.061 RESID 48 (L): N 123.049 123.049 121.183 1.866 RESID 48 (L): HA 5.150 5.150 4.569 0.581 RESID 48 (L): CA 53.196 53.196 54.432 -1.236 RESID 48 (L): CB 44.860 44.860 44.102 0.758 RESID 48 (L): H 8.743 8.743 8.421 0.322 RESID 49 (Q): N 123.258 123.258 122.839 0.419 RESID 49 (Q): HA 5.004 5.004 4.680 0.324 RESID 49 (Q): CA 53.594 53.594 54.992 -1.398 RESID 49 (Q): CB 33.068 33.068 33.935 -0.867 RESID 49 (Q): H 9.240 9.240 8.644 0.596 RESID 50 (A): N 123.940 123.940 123.037 0.903 RESID 50 (A): HA 5.712 5.712 4.618 1.094 RESID 50 (A): CA 50.008 50.008 51.328 -1.320 RESID 50 (A): CB 23.657 23.657 22.375 1.282 RESID 50 (A): H 8.961 8.961 8.165 0.796 RESID 51 (T): N 113.385 113.385 113.904 -0.519 RESID 51 (T): HA 4.400 4.400 4.536 -0.136 RESID 51 (T): CA 59.398 59.398 60.797 -1.399 RESID 51 (T): CB 68.031 68.031 68.502 -0.471 RESID 51 (T): H 8.278 8.278 8.390 -0.112 RESID 52 (P): HA 4.613 4.613 4.466 0.147 RESID 52 (P): CA 62.500 62.500 62.399 0.101 RESID 52 (P): CB 32.600 32.600 32.699 -0.099 RESID 53 (A): HA 4.044 4.044 4.156 -0.112 RESID 53 (A): CA 54.894 54.894 54.156 0.738 RESID 53 (A): CB 18.087 18.087 18.838 -0.751 RESID 54 (S): N 106.351 106.351 113.128 -6.777 RESID 54 (S): HA 4.249 4.249 4.358 -0.109 RESID 54 (S): CA 58.090 58.090 59.374 -1.284 RESID 54 (S): CB 63.085 63.085 62.901 0.184 RESID 54 (S): H 7.652 7.652 8.074 -0.422 RESID 55 (S): N 116.965 116.965 117.603 -0.638 RESID 55 (S): HA 4.481 4.481 4.484 -0.003 RESID 55 (S): CA 57.450 57.450 59.017 -1.567 RESID 55 (S): CB 64.152 64.152 63.984 0.168 RESID 55 (S): H 7.621 7.621 7.505 0.116 RESID 56 (E): N 125.504 125.504 125.707 -0.203 RESID 56 (E): HA 4.165 4.165 4.083 0.082 RESID 56 (E): CA 57.790 57.790 58.290 -0.500 RESID 56 (E): CB 29.380 29.380 29.719 -0.339 RESID 56 (E): H 8.900 8.900 8.601 0.299 RESID 57 (K): N 118.852 118.852 119.265 -0.413 RESID 57 (K): HA 4.271 4.271 4.410 -0.139 RESID 57 (K): CA 55.301 55.301 55.038 0.264 RESID 57 (K): CB 33.406 33.406 32.345 1.061 RESID 57 (K): H 8.046 8.046 7.888 0.158 RESID 58 (M): N 124.569 124.569 125.555 -0.986 RESID 58 (M): HA 4.298 4.298 4.655 -0.357 RESID 58 (M): CA 55.097 55.097 55.288 -0.191 RESID 58 (M): CB 34.898 34.898 33.423 1.475 RESID 58 (M): H 8.828 8.828 8.638 0.190 RESID 59 (M): N 120.987 120.987 120.013 0.974 RESID 59 (M): HA 5.770 5.770 5.222 0.548 RESID 59 (M): CA 54.710 54.710 55.080 -0.370 RESID 59 (M): CB 39.417 39.417 37.776 1.641 RESID 59 (M): H 8.373 8.373 8.688 -0.315 RESID 60 (L): N 118.365 118.365 119.374 -1.009 RESID 60 (L): HA 5.601 5.601 4.865 0.736 RESID 60 (L): CA 52.986 52.986 54.169 -1.183 RESID 60 (L): CB 47.341 47.341 46.239 1.102 RESID 60 (L): H 9.029 9.029 9.347 -0.318 RESID 61 (R): N 121.269 121.269 123.150 -1.881 RESID 61 (R): HA 5.443 5.443 4.970 0.473 RESID 61 (R): CA 54.634 54.634 54.824 -0.190 RESID 61 (R): CB 34.722 34.722 34.178 0.544 RESID 61 (R): H 6.284 6.284 8.967 -2.683 RESID 62 (L): N 126.662 126.662 126.325 0.337 RESID 62 (L): HA 5.045 5.045 4.630 0.415 RESID 62 (L): CA 54.249 54.249 53.506 0.743 RESID 62 (L): CB 43.062 43.062 45.718 -2.656 RESID 62 (L): H 9.255 9.255 8.977 0.278 RESID 63 (I): N 123.421 123.421 120.542 2.879 RESID 63 (I): HA 4.605 4.605 4.487 0.118 RESID 63 (I): CA 59.838 59.838 58.395 1.443 RESID 63 (I): CB 38.721 38.721 39.025 -0.304 RESID 63 (I): H 8.938 8.938 7.874 1.064 RESID 64 (G): N 115.528 115.528 112.959 2.569 RESID 64 (G): CA 45.584 45.584 43.593 1.991 RESID 64 (G): H 9.326 9.326 8.518 0.808 RESID 65 (K): N 119.432 119.432 120.613 -1.181 RESID 65 (K): HA 4.289 4.289 4.358 -0.069 RESID 65 (K): CA 56.602 56.602 55.958 0.644 RESID 65 (K): CB 34.433 34.433 34.053 0.380 RESID 65 (K): H 8.347 8.347 8.507 -0.160 RESID 66 (V): N 122.174 122.174 118.542 3.632 RESID 66 (V): HA 4.082 4.082 4.154 -0.072 RESID 66 (V): CA 62.229 62.229 62.028 0.201 RESID 66 (V): CB 33.298 33.298 32.901 0.397 RESID 66 (V): H 8.627 8.627 8.126 0.501 RESID 67 (D): N 125.488 125.488 126.211 -0.723 RESID 67 (D): HA 4.708 4.708 4.924 -0.216 RESID 67 (D): CA 53.107 53.107 53.800 -0.693 RESID 67 (D): CB 40.988 40.988 42.139 -1.151 RESID 67 (D): H 8.450 8.450 8.802 -0.352 RESID 68 (E): N 124.482 124.482 122.974 1.508 RESID 68 (E): HA 4.103 4.103 4.236 -0.133 RESID 68 (E): CA 57.718 57.718 58.320 -0.602 RESID 68 (E): CB 29.619 29.619 29.904 -0.285 RESID 68 (E): H 8.748 8.748 8.906 -0.158 RESID 69 (S): N 115.608 115.608 115.037 0.571 RESID 69 (S): HA 4.321 4.321 4.253 0.068 RESID 69 (S): CA 60.088 60.088 60.561 -0.473 RESID 69 (S): CB 63.235 63.235 62.873 0.362 RESID 69 (S): H 8.488 8.488 8.423 0.065 RESID 70 (K): N 121.729 121.729 121.327 0.402 RESID 70 (K): HA 4.400 4.400 4.198 0.202 RESID 70 (K): CA 55.358 55.358 57.837 -2.479 RESID 70 (K): CB 32.498 32.498 32.720 -0.222 RESID 70 (K): H 7.698 7.698 7.831 -0.133 RESID 71 (K): N 121.014 121.014 117.402 3.612 RESID 71 (K): HA 4.389 4.389 3.936 0.453 RESID 71 (K): CA 56.609 56.609 57.305 -0.696 RESID 71 (K): CB 33.261 33.261 32.633 0.628 RESID 71 (K): H 7.754 7.754 7.677 0.077 RESID 72 (R): N 122.136 122.136 120.231 1.905 RESID 72 (R): HA 4.576 4.576 4.450 0.126 RESID 72 (R): CA 55.033 55.033 56.476 -1.443 RESID 72 (R): CB 32.195 32.195 30.986 1.209 RESID 72 (R): H 8.400 8.400 8.262 0.138 RESID 73 (K): N 121.365 121.365 118.459 2.906 RESID 73 (K): HA 4.881 4.881 4.122 0.759 RESID 73 (K): CA 55.369 55.369 56.800 -1.431 RESID 73 (K): CB 34.567 34.567 31.004 3.563 RESID 73 (K): H 8.399 8.399 8.511 -0.112 RESID 74 (D): N 122.006 122.006 117.506 4.500 RESID 74 (D): HA 4.640 4.640 4.475 0.165 RESID 74 (D): CA 52.882 52.882 55.911 -3.029 RESID 74 (D): CB 40.407 40.407 41.071 -0.664 RESID 74 (D): H 8.570 8.570 8.634 -0.064 RESID 75 (N): N 116.314 116.314 116.773 -0.459 RESID 75 (N): HA 4.541 4.541 4.753 -0.212 RESID 75 (N): CA 54.798 54.798 53.525 1.273 RESID 75 (N): CB 38.242 38.242 39.575 -1.333 RESID 75 (N): H 8.417 8.417 8.028 0.389 RESID 76 (E): N 119.074 119.074 120.514 -1.440 RESID 76 (E): HA 4.372 4.372 4.206 0.166 RESID 76 (E): CA 56.163 56.163 57.299 -1.136 RESID 76 (E): CB 30.203 30.203 29.920 0.283 RESID 76 (E): H 8.166 8.166 8.573 -0.407 RESID 77 (G): N 107.105 107.105 109.032 -1.927 RESID 77 (G): CA 45.278 45.278 45.010 0.268 RESID 77 (G): H 8.115 8.115 8.301 -0.186 RESID 78 (N): N 119.847 119.847 118.593 1.254 RESID 78 (N): HA 4.741 4.741 4.739 0.002 RESID 78 (N): CA 52.832 52.832 53.020 -0.188 RESID 78 (N): CB 39.118 39.118 39.108 0.010 RESID 78 (N): H 8.545 8.545 8.414 0.131 RESID 79 (E): N 121.696 121.696 118.684 3.012 RESID 79 (E): HA 4.459 4.459 4.012 0.447 RESID 79 (E): CA 56.747 56.747 57.084 -0.337 RESID 79 (E): CB 30.605 30.605 29.176 1.429 RESID 79 (E): H 8.681 8.681 8.069 0.612 RESID 80 (V): N 123.885 123.885 122.523 1.362 RESID 80 (V): HA 4.238 4.238 4.392 -0.154 RESID 80 (V): CA 61.531 61.531 60.772 0.759 RESID 80 (V): CB 33.500 33.500 34.364 -0.864 RESID 80 (V): H 8.551 8.551 8.136 0.415 RESID 81 (V): N 126.595 126.595 127.033 -0.438 RESID 81 (V): HA 4.419 4.419 4.411 0.008 RESID 81 (V): CA 59.529 59.529 58.890 0.639 RESID 81 (V): CB 32.822 32.822 31.879 0.943 RESID 81 (V): H 8.397 8.397 8.507 -0.110 RESID 82 (P): HA 4.421 4.421 4.442 -0.021 RESID 82 (P): CA 62.661 62.661 62.807 -0.146 RESID 82 (P): CB 32.336 32.336 29.471 2.865 RESID 83 (K): N 121.854 121.854 123.073 -1.219 RESID 83 (K): HA 4.562 4.562 4.571 -0.009 RESID 83 (K): CA 53.596 53.596 54.669 -1.073 RESID 83 (K): CB 32.408 32.408 32.383 0.025 RESID 83 (K): H 8.309 8.309 8.102 0.207 RESID 84 (P): HA 4.303 4.303 4.659 -0.356 RESID 84 (P): CA 62.543 62.543 62.643 -0.100 RESID 84 (P): CB 32.729 32.729 32.367 0.362 RESID 85 (Q): N 121.286 121.286 121.496 -0.210 RESID 85 (Q): HA 4.143 4.143 4.659 -0.516 RESID 85 (Q): CA 56.055 56.055 54.693 1.362 RESID 85 (Q): CB 29.738 29.738 30.609 -0.871 RESID 85 (Q): H 8.461 8.461 8.646 -0.185 RESID 86 (R): N 120.981 120.981 124.106 -3.125 RESID 86 (R): HA 5.167 5.167 5.304 -0.137 RESID 86 (R): CA 54.514 54.514 55.136 -0.622 RESID 86 (R): CB 33.327 33.327 32.222 1.105 RESID 86 (R): H 8.247 8.247 8.687 -0.440 RESID 87 (H): N 120.562 120.562 120.111 0.451 RESID 87 (H): HA 4.724 4.724 5.095 -0.371 RESID 87 (H): CA 54.106 54.106 54.003 0.103 RESID 87 (H): CB 33.449 33.449 32.026 1.423 RESID 87 (H): H 8.613 8.613 9.213 -0.600 RESID 88 (M): N 126.389 126.389 119.958 6.431 RESID 88 (M): HA 5.284 5.284 5.418 -0.134 RESID 88 (M): CA 54.720 54.720 54.580 0.140 RESID 88 (M): CB 36.014 36.014 36.062 -0.048 RESID 88 (M): H 8.732 8.732 8.412 0.320 RESID 89 (F): N 122.260 122.260 120.268 1.992 RESID 89 (F): HA 5.192 5.192 4.970 0.222 RESID 89 (F): CA 56.246 56.246 56.542 -0.296 RESID 89 (F): CB 44.171 44.171 43.213 0.958 RESID 89 (F): H 9.005 9.005 9.248 -0.243 RESID 90 (S): N 115.889 115.889 115.694 0.195 RESID 90 (S): HA 5.637 5.637 4.671 0.966 RESID 90 (S): CA 56.750 56.750 58.687 -1.937 RESID 90 (S): CB 64.977 64.977 64.223 0.754 RESID 90 (S): H 8.652 8.652 8.517 0.135 RESID 91 (F): N 120.746 120.746 119.568 1.178 RESID 91 (F): HA 4.879 4.879 4.740 0.139 RESID 91 (F): CA 57.418 57.418 58.477 -1.059 RESID 91 (F): CB 43.524 43.524 43.374 0.150 RESID 91 (F): H 8.970 8.970 8.428 0.542 RESID 92 (N): N 115.909 115.909 119.272 -3.363 RESID 92 (N): HA 5.091 5.091 4.889 0.202 RESID 92 (N): CA 52.517 52.517 52.224 0.293 RESID 92 (N): CB 39.934 39.934 39.321 0.613 RESID 92 (N): H 9.113 9.113 9.131 -0.018 RESID 93 (N): N 118.503 118.503 117.058 1.445 RESID 93 (N): HA 4.900 4.900 4.848 0.052 RESID 93 (N): CA 53.078 53.078 53.001 0.077 RESID 93 (N): CB 41.874 41.874 41.662 0.212 RESID 93 (N): H 7.266 7.266 7.920 -0.654 RESID 94 (R): N 130.177 130.177 122.924 7.253 RESID 94 (R): HA 3.857 3.857 4.248 -0.391 RESID 94 (R): CA 59.154 59.154 58.518 0.636 RESID 94 (R): CB 30.101 30.101 30.558 -0.457 RESID 94 (R): H 9.309 9.309 8.772 0.537 RESID 95 (T): N 115.564 115.564 116.379 -0.815 RESID 95 (T): HA 4.008 4.008 4.145 -0.137 RESID 95 (T): CA 66.418 66.418 65.984 0.434 RESID 95 (T): CB 67.841 67.841 68.413 -0.572 RESID 95 (T): H 7.970 7.970 8.266 -0.296 RESID 96 (V): N 121.776 121.776 121.503 0.273 RESID 96 (V): HA 3.777 3.777 3.647 0.130 RESID 96 (V): CA 66.018 66.018 65.985 0.033 RESID 96 (V): CB 32.273 32.273 31.211 1.062 RESID 96 (V): H 7.585 7.585 8.110 -0.525 RESID 97 (M): N 117.500 117.500 117.910 -0.410 RESID 97 (M): HA 2.353 2.353 3.491 -1.138 RESID 97 (M): CA 59.703 59.703 59.382 0.321 RESID 97 (M): CB 32.302 32.302 31.822 0.480 RESID 97 (M): H 7.324 7.324 7.347 -0.023 RESID 98 (D): N 118.161 118.161 118.340 -0.179 RESID 98 (D): HA 4.281 4.281 4.327 -0.046 RESID 98 (D): CA 57.434 57.434 57.659 -0.225 RESID 98 (D): CB 39.964 39.964 40.536 -0.572 RESID 98 (D): H 8.705 8.705 7.778 0.927 RESID 99 (N): N 120.218 120.218 118.388 1.830 RESID 99 (N): HA 4.451 4.451 4.490 -0.039 RESID 99 (N): CA 55.838 55.838 55.787 0.051 RESID 99 (N): CB 38.401 38.401 38.396 0.005 RESID 99 (N): H 8.094 8.094 7.323 0.771 RESID 100 (I): N 121.139 121.139 121.267 -0.128 RESID 100 (I): HA 3.635 3.635 3.620 0.015 RESID 100 (I): CA 62.888 62.888 64.503 -1.615 RESID 100 (I): CB 35.731 35.731 36.792 -1.061 RESID 100 (I): H 8.035 8.035 8.092 -0.057 RESID 101 (K): N 120.778 120.778 118.794 1.984 RESID 101 (K): HA 3.642 3.642 3.915 -0.273 RESID 101 (K): CA 60.381 60.381 59.855 0.526 RESID 101 (K): CB 32.801 32.801 32.219 0.582 RESID 101 (K): H 8.911 8.911 7.790 1.121 RESID 102 (M): N 116.806 116.806 119.161 -2.355 RESID 102 (M): HA 4.183 4.183 4.107 0.076 RESID 102 (M): CA 58.598 58.598 59.017 -0.419 RESID 102 (M): CB 32.203 32.203 32.610 -0.407 RESID 102 (M): H 8.043 8.043 7.919 0.124 RESID 103 (T): N 117.934 117.934 115.768 2.166 RESID 103 (T): HA 3.851 3.851 4.083 -0.232 RESID 103 (T): CA 66.460 66.460 66.346 0.114 RESID 103 (T): CB 68.233 68.233 68.873 -0.640 RESID 103 (T): H 7.683 7.683 8.079 -0.396 RESID 104 (L): N 119.371 119.371 122.495 -3.124 RESID 104 (L): HA 3.872 3.872 4.073 -0.201 RESID 104 (L): CA 58.007 58.007 58.020 -0.013 RESID 104 (L): CB 42.997 42.997 42.184 0.813 RESID 104 (L): H 8.542 8.542 8.068 0.474 RESID 105 (Q): N 118.153 118.153 118.319 -0.166 RESID 105 (Q): HA 3.907 3.907 3.879 0.028 RESID 105 (Q): CA 59.305 59.305 58.660 0.645 RESID 105 (Q): CB 28.375 28.375 27.882 0.493 RESID 105 (Q): H 8.726 8.726 8.730 -0.004 RESID 106 (Q): N 118.162 118.162 119.282 -1.120 RESID 106 (Q): HA 4.052 4.052 4.068 -0.016 RESID 106 (Q): CA 58.747 58.747 58.474 0.273 RESID 106 (Q): CB 28.417 28.417 28.775 -0.358 RESID 106 (Q): H 7.588 7.588 7.567 0.021 RESID 107 (I): N 120.255 120.255 120.122 0.133 RESID 107 (I): HA 3.461 3.461 3.433 0.028 RESID 107 (I): CA 65.536 65.536 65.070 0.466 RESID 107 (I): CB 39.172 39.172 37.792 1.380 RESID 107 (I): H 7.816 7.816 7.227 0.589 RESID 108 (I): N 117.519 117.519 118.110 -0.591 RESID 108 (I): HA 3.789 3.789 3.791 -0.002 RESID 108 (I): CA 65.619 65.619 64.413 1.206 RESID 108 (I): CB 38.319 38.319 37.803 0.516 RESID 108 (I): H 8.727 8.727 7.795 0.932 RESID 109 (S): N 114.275 114.275 115.426 -1.151 RESID 109 (S): HA 4.204 4.204 4.298 -0.094 RESID 109 (S): CA 61.715 61.715 61.106 0.609 RESID 109 (S): CB 62.696 62.696 63.291 -0.595 RESID 109 (S): H 7.836 7.836 7.696 0.140 RESID 110 (R): N 121.119 121.119 120.316 0.803 RESID 110 (R): HA 4.114 4.114 4.083 0.031 RESID 110 (R): CA 58.274 58.274 58.858 -0.584 RESID 110 (R): CB 29.794 29.794 29.588 0.206 RESID 110 (R): H 7.552 7.552 8.165 -0.613 RESID 111 (Y): N 117.159 117.159 117.824 -0.665 RESID 111 (Y): HA 4.771 4.771 4.649 0.122 RESID 111 (Y): CA 57.679 57.679 56.759 0.920 RESID 111 (Y): CB 37.584 37.584 37.430 0.154 RESID 111 (Y): H 7.455 7.455 7.408 0.047 RESID 112 (K): N 121.022 121.022 120.790 0.232 RESID 112 (K): HA 4.350 4.350 4.082 0.268 RESID 112 (K): CA 57.422 57.422 59.514 -2.092 RESID 112 (K): CB 32.969 32.969 31.968 1.000 RESID 112 (K): H 7.767 7.767 7.680 0.087 RESID 113 (D): N 120.691 120.691 117.606 3.085 RESID 113 (D): HA 4.622 4.622 4.575 0.047 RESID 113 (D): CA 54.316 54.316 55.602 -1.286 RESID 113 (D): CB 41.040 41.040 40.953 0.087 RESID 113 (D): H 8.284 8.284 8.186 0.098 RESID 114 (A): N 123.637 123.637 121.432 2.205 RESID 114 (A): HA 4.341 4.341 4.216 0.125 RESID 114 (A): CA 52.958 52.958 53.578 -0.620 RESID 114 (A): CB 18.898 18.898 19.523 -0.625 RESID 114 (A): H 8.025 8.025 8.026 -0.001 N HA C CA CB H RESID 4 (S): -2.940 0.458 ----- -1.055 -0.282 0.105 RESID 5 (G): 0.031 ----- ----- -0.089 ----- 0.088 RESID 6 (A): -0.022 0.189 ----- 0.125 0.309 -0.083 RESID 7 (A): -6.815 0.167 ----- 2.309 1.486 -0.017 RESID 8 (I): 3.351 -0.432 ----- -0.374 -0.044 1.368 RESID 9 (F): 2.668 -0.033 ----- 0.191 -2.388 0.130 RESID 10 (E): 0.790 -0.514 ----- 0.118 -1.715 0.548 RESID 11 (K): -9.527 -0.627 ----- 1.664 -1.160 -0.404 RESID 12 (V): 5.083 0.105 ----- 0.756 -1.290 0.760 RESID 13 (S): -1.396 -0.316 ----- 0.724 0.056 -0.034 RESID 14 (G): 1.319 ----- ----- 1.423 ----- -0.010 RESID 15 (I): 3.930 0.275 ----- 0.809 2.884 0.259 RESID 16 (I): 1.395 -0.307 ----- 0.707 -0.133 0.659 RESID 17 (A): -0.956 -0.140 ----- 0.681 0.161 -0.284 RESID 18 (I): -1.895 0.129 ----- -0.288 0.362 0.641 RESID 19 (N): 1.093 0.170 ----- -0.684 0.734 0.361 RESID 20 (E): 0.743 0.245 ----- -0.714 1.120 0.741 RESID 21 (D): 3.109 0.006 ----- 0.384 -0.781 0.465 RESID 22 (V): -2.702 -0.062 ----- -1.753 0.656 -0.665 RESID 23 (S): -0.823 0.438 ----- -7.084 3.689 -0.435 RESID 24 (P): ----- 0.599 ----- -0.661 2.920 ----- RESID 25 (A): 2.075 0.434 ----- -0.181 1.679 0.171 RESID 26 (E): -4.849 0.050 ----- -0.719 -0.137 -0.273 RESID 27 (L): 1.844 0.098 ----- -0.496 0.690 -0.278 RESID 28 (T): -0.378 0.312 ----- -1.042 1.853 0.061 RESID 29 (W): -0.471 0.127 ----- -0.011 -0.395 -0.032 RESID 30 (R): -1.459 -0.016 ----- 0.224 1.180 -0.935 RESID 31 (S): -0.739 0.272 ----- -1.692 0.765 -0.341 RESID 32 (T): 0.367 -0.186 ----- 1.318 -0.798 -0.460 RESID 33 (D): -0.979 -0.108 ----- -0.281 -1.622 -0.178 RESID 34 (G): -1.488 ----- ----- 0.427 ----- 0.076 RESID 35 (D): 1.671 -0.114 ----- 1.365 0.360 -0.088 RESID 36 (K): 0.392 0.154 ----- -0.276 0.927 0.387 RESID 37 (V): 0.995 0.292 ----- -0.538 0.364 0.072 RESID 38 (H): -1.520 -0.142 ----- 1.007 0.524 -0.221 RESID 39 (T): 2.425 -0.067 ----- 0.369 1.258 0.226 RESID 40 (V): -1.220 -0.456 ----- 1.544 -0.576 0.603 RESID 41 (V): 1.980 -0.000 ----- 1.248 -0.419 0.358 RESID 42 (L): 2.775 -0.330 ----- 1.421 -1.126 0.543 RESID 43 (S): -6.795 -0.220 ----- -2.415 -1.345 -0.867 RESID 44 (T): -4.201 0.320 ----- -2.217 1.162 -0.750 RESID 45 (I): 0.345 0.219 ----- -4.512 -1.058 -0.501 RESID 46 (D): 1.789 -0.100 ----- 0.236 0.515 0.243 RESID 47 (K): -5.784 0.066 ----- 0.013 1.052 -0.061 RESID 48 (L): 1.866 0.581 ----- -1.236 0.758 0.322 RESID 49 (Q): 0.419 0.324 ----- -1.398 -0.867 0.596 RESID 50 (A): 0.903 1.094 ----- -1.320 1.282 0.796 RESID 51 (T): -0.519 -0.136 ----- -1.399 -0.471 -0.112 RESID 52 (P): ----- 0.147 ----- 0.101 -0.099 ----- RESID 53 (A): ----- -0.112 ----- 0.738 -0.751 ----- RESID 54 (S): -6.777 -0.109 ----- -1.284 0.184 -0.422 RESID 55 (S): -0.638 -0.003 ----- -1.567 0.168 0.116 RESID 56 (E): -0.203 0.082 ----- -0.500 -0.339 0.299 RESID 57 (K): -0.413 -0.139 ----- 0.264 1.061 0.158 RESID 58 (M): -0.986 -0.357 ----- -0.191 1.475 0.190 RESID 59 (M): 0.974 0.548 ----- -0.370 1.641 -0.315 RESID 60 (L): -1.009 0.736 ----- -1.183 1.102 -0.318 RESID 61 (R): -1.881 0.473 ----- -0.190 0.544 -2.683 RESID 62 (L): 0.337 0.415 ----- 0.743 -2.656 0.278 RESID 63 (I): 2.879 0.118 ----- 1.443 -0.304 1.064 RESID 64 (G): 2.569 ----- ----- 1.991 ----- 0.808 RESID 65 (K): -1.181 -0.069 ----- 0.644 0.380 -0.160 RESID 66 (V): 3.632 -0.072 ----- 0.201 0.397 0.501 RESID 67 (D): -0.723 -0.216 ----- -0.693 -1.151 -0.352 RESID 68 (E): 1.508 -0.133 ----- -0.602 -0.285 -0.158 RESID 69 (S): 0.571 0.068 ----- -0.473 0.362 0.065 RESID 70 (K): 0.402 0.202 ----- -2.479 -0.222 -0.133 RESID 71 (K): 3.612 0.453 ----- -0.696 0.628 0.077 RESID 72 (R): 1.905 0.126 ----- -1.443 1.209 0.138 RESID 73 (K): 2.906 0.759 ----- -1.431 3.563 -0.112 RESID 74 (D): 4.500 0.165 ----- -3.029 -0.664 -0.064 RESID 75 (N): -0.459 -0.212 ----- 1.273 -1.333 0.389 RESID 76 (E): -1.440 0.166 ----- -1.136 0.283 -0.407 RESID 77 (G): -1.927 ----- ----- 0.268 ----- -0.186 RESID 78 (N): 1.254 0.002 ----- -0.188 0.010 0.131 RESID 79 (E): 3.012 0.447 ----- -0.337 1.429 0.612 RESID 80 (V): 1.362 -0.154 ----- 0.759 -0.864 0.415 RESID 81 (V): -0.438 0.008 ----- 0.639 0.943 -0.110 RESID 82 (P): ----- -0.021 ----- -0.146 2.865 ----- RESID 83 (K): -1.219 -0.009 ----- -1.073 0.025 0.207 RESID 84 (P): ----- -0.356 ----- -0.100 0.362 ----- RESID 85 (Q): -0.210 -0.516 ----- 1.362 -0.871 -0.185 RESID 86 (R): -3.125 -0.137 ----- -0.622 1.105 -0.440 RESID 87 (H): 0.451 -0.371 ----- 0.103 1.423 -0.600 RESID 88 (M): 6.431 -0.134 ----- 0.140 -0.048 0.320 RESID 89 (F): 1.992 0.222 ----- -0.296 0.958 -0.243 RESID 90 (S): 0.195 0.966 ----- -1.937 0.754 0.135 RESID 91 (F): 1.178 0.139 ----- -1.059 0.150 0.542 RESID 92 (N): -3.363 0.202 ----- 0.293 0.613 -0.018 RESID 93 (N): 1.445 0.052 ----- 0.077 0.212 -0.654 RESID 94 (R): 7.253 -0.391 ----- 0.636 -0.457 0.537 RESID 95 (T): -0.815 -0.137 ----- 0.434 -0.572 -0.296 RESID 96 (V): 0.273 0.130 ----- 0.033 1.062 -0.525 RESID 97 (M): -0.410 -1.138 ----- 0.321 0.480 -0.023 RESID 98 (D): -0.179 -0.046 ----- -0.225 -0.572 0.927 RESID 99 (N): 1.830 -0.039 ----- 0.051 0.005 0.771 RESID 100 (I): -0.128 0.015 ----- -1.615 -1.061 -0.057 RESID 101 (K): 1.984 -0.273 ----- 0.526 0.582 1.121 RESID 102 (M): -2.355 0.076 ----- -0.419 -0.407 0.124 RESID 103 (T): 2.166 -0.232 ----- 0.114 -0.640 -0.396 RESID 104 (L): -3.124 -0.201 ----- -0.013 0.813 0.474 RESID 105 (Q): -0.166 0.028 ----- 0.645 0.493 -0.004 RESID 106 (Q): -1.120 -0.016 ----- 0.273 -0.358 0.021 RESID 107 (I): 0.133 0.028 ----- 0.466 1.380 0.589 RESID 108 (I): -0.591 -0.002 ----- 1.206 0.516 0.932 RESID 109 (S): -1.151 -0.094 ----- 0.609 -0.595 0.140 RESID 110 (R): 0.803 0.031 ----- -0.584 0.206 -0.613 RESID 111 (Y): -0.665 0.122 ----- 0.920 0.154 0.047 RESID 112 (K): 0.232 0.268 ----- -2.092 1.000 0.087 RESID 113 (D): 3.085 0.047 ----- -1.286 0.087 0.098 RESID 114 (A): 2.205 0.125 ----- -0.620 -0.625 -0.001 DATA CS_STAT_INFO N RMS: 2.615 ppm Count: 106 Average Difference: -0.116 +/- 2.625 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 117 Average Difference: -0.030 +/- 0.321 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: 1.286 ppm Count: 112 Average Difference: 0.226 +/- 1.272 ppm DATA CS_STAT_INFO CB RMS: 1.142 ppm Count: 107 Average Difference: -0.282 +/- 1.112 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 106 Average Difference: -0.060 +/- 0.519 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (H): HA 4.671 4.671 4.675 -0.004 RESID 3 (H): CA 56.018 56.018 55.531 0.487 RESID 3 (H): CB 31.012 31.012 28.435 2.577 RESID 4 (S): N 113.582 113.582 118.201 -4.619 RESID 4 (S): HA 5.476 5.476 5.592 -0.116 RESID 4 (S): CA 56.911 56.911 57.104 -0.193 RESID 4 (S): CB 66.007 66.007 66.660 -0.653 RESID 4 (S): H 7.846 7.846 8.033 -0.187 RESID 5 (G): N 106.287 106.287 106.259 0.028 RESID 5 (G): CA 45.598 45.598 45.525 0.073 RESID 5 (G): H 8.370 8.370 8.129 0.241 RESID 6 (A): N 125.234 125.234 125.038 0.196 RESID 6 (A): HA 4.944 4.944 4.483 0.461 RESID 6 (A): CA 52.724 52.724 52.612 0.112 RESID 6 (A): CB 19.191 19.191 19.239 -0.048 RESID 6 (A): H 8.641 8.641 8.517 0.124 RESID 7 (A): N 120.006 120.006 126.700 -6.694 RESID 7 (A): HA 4.646 4.646 4.191 0.455 RESID 7 (A): CA 51.586 51.586 50.369 1.217 RESID 7 (A): CB 23.812 23.812 21.570 2.242 RESID 7 (A): H 8.383 8.383 8.946 -0.563 RESID 8 (I): N 125.510 125.510 123.974 1.536 RESID 8 (I): HA 4.983 4.983 5.187 -0.204 RESID 8 (I): CA 60.045 60.045 60.167 -0.122 RESID 8 (I): CB 39.721 39.721 39.024 0.697 RESID 8 (I): H 9.350 9.350 8.551 0.799 RESID 9 (F): N 129.603 129.603 129.046 0.557 RESID 9 (F): HA 4.285 4.285 4.981 -0.696 RESID 9 (F): CA 56.230 56.230 56.392 -0.162 RESID 9 (F): CB 39.649 39.649 40.416 -0.767 RESID 9 (F): H 8.451 8.451 8.135 0.316 RESID 10 (E): N 126.293 126.293 126.084 0.209 RESID 10 (E): HA 3.170 3.170 3.710 -0.540 RESID 10 (E): CA 56.764 56.764 58.790 -2.026 RESID 10 (E): CB 26.641 26.641 28.897 -2.256 RESID 10 (E): H 8.689 8.689 9.118 -0.429 RESID 11 (K): N 104.794 104.794 114.085 -9.291 RESID 11 (K): HA 3.397 3.397 4.357 -0.960 RESID 11 (K): CA 58.589 58.589 56.636 1.952 RESID 11 (K): CB 30.213 30.213 33.843 -3.630 RESID 11 (K): H 7.878 7.878 8.173 -0.295 RESID 12 (V): N 123.788 123.788 124.516 -0.728 RESID 12 (V): HA 4.410 4.410 4.076 0.334 RESID 12 (V): CA 61.803 61.803 63.443 -1.640 RESID 12 (V): CB 34.310 34.310 32.376 1.934 RESID 12 (V): H 7.923 7.923 7.617 0.306 RESID 13 (S): N 121.865 121.865 122.777 -0.912 RESID 13 (S): HA 4.618 4.618 4.657 -0.039 RESID 13 (S): CA 59.724 59.724 58.809 0.915 RESID 13 (S): CB 63.709 63.709 63.219 0.490 RESID 13 (S): H 8.880 8.880 8.725 0.155 RESID 14 (G): N 113.235 113.235 112.084 1.151 RESID 14 (G): CA 46.397 46.397 44.126 2.271 RESID 14 (G): H 8.283 8.283 8.376 -0.093 RESID 15 (I): N 123.254 123.254 119.889 3.365 RESID 15 (I): HA 4.807 4.807 4.480 0.327 RESID 15 (I): CA 59.373 59.373 58.641 0.732 RESID 15 (I): CB 41.731 41.731 38.911 2.820 RESID 15 (I): H 8.305 8.305 8.849 -0.544 RESID 16 (I): N 128.582 128.582 127.675 0.907 RESID 16 (I): HA 4.966 4.966 5.243 -0.277 RESID 16 (I): CA 59.827 59.827 59.348 0.479 RESID 16 (I): CB 41.896 41.896 41.745 0.151 RESID 16 (I): H 9.425 9.425 8.842 0.583 RESID 17 (A): N 128.450 128.450 129.887 -1.437 RESID 17 (A): HA 5.092 5.092 5.269 -0.177 RESID 17 (A): CA 51.225 51.225 50.443 0.782 RESID 17 (A): CB 22.309 22.309 22.214 0.095 RESID 17 (A): H 8.969 8.969 9.284 -0.315 RESID 18 (I): N 122.347 122.347 123.954 -1.607 RESID 18 (I): HA 4.573 4.573 4.616 -0.043 RESID 18 (I): CA 60.692 60.692 60.953 -0.261 RESID 18 (I): CB 39.160 39.160 38.902 0.258 RESID 18 (I): H 8.663 8.663 8.119 0.544 RESID 19 (N): N 128.337 128.337 126.647 1.690 RESID 19 (N): HA 5.065 5.065 4.955 0.110 RESID 19 (N): CA 51.685 51.685 52.550 -0.865 RESID 19 (N): CB 39.666 39.666 40.401 -0.735 RESID 19 (N): H 9.375 9.375 8.711 0.664 RESID 20 (E): N 121.680 121.680 123.030 -1.350 RESID 20 (E): HA 4.692 4.692 4.534 0.158 RESID 20 (E): CA 55.920 55.920 56.063 -0.143 RESID 20 (E): CB 30.883 30.883 29.655 1.228 RESID 20 (E): H 9.037 9.037 8.861 0.176 RESID 21 (D): N 121.002 121.002 118.344 2.658 RESID 21 (D): HA 4.608 4.608 4.618 -0.010 RESID 21 (D): CA 55.496 55.496 55.306 0.190 RESID 21 (D): CB 40.690 40.690 41.067 -0.377 RESID 21 (D): H 8.715 8.715 8.204 0.511 RESID 22 (V): N 113.093 113.093 119.173 -6.080 RESID 22 (V): HA 4.311 4.311 4.279 0.032 RESID 22 (V): CA 59.108 59.108 61.117 -2.009 RESID 22 (V): CB 34.034 34.034 33.758 0.276 RESID 22 (V): H 6.833 6.833 7.681 -0.848 RESID 23 (S): N 114.961 114.961 122.276 -7.315 RESID 23 (S): HA 4.730 4.730 4.278 0.452 RESID 23 (S): CA 53.648 53.648 63.386 -9.738 RESID 23 (S): CB 64.924 64.924 61.461 3.463 RESID 23 (S): H 8.044 8.044 8.853 -0.809 RESID 24 (P): HA 4.756 4.756 3.697 1.059 RESID 24 (P): CA 62.854 62.854 63.287 -0.433 RESID 24 (P): CB 34.798 34.798 31.567 3.231 RESID 25 (A): N 120.374 120.374 117.856 2.518 RESID 25 (A): HA 4.504 4.504 4.146 0.358 RESID 25 (A): CA 52.535 52.535 52.950 -0.415 RESID 25 (A): CB 20.714 20.714 18.931 1.783 RESID 25 (A): H 7.955 7.955 7.149 0.806 RESID 26 (E): N 115.442 115.442 118.293 -2.851 RESID 26 (E): HA 5.034 5.034 4.866 0.168 RESID 26 (E): CA 54.061 54.061 55.558 -1.497 RESID 26 (E): CB 34.528 34.528 35.330 -0.802 RESID 26 (E): H 7.847 7.847 8.134 -0.287 RESID 27 (L): N 124.501 124.501 122.961 1.540 RESID 27 (L): HA 5.021 5.021 5.046 -0.025 RESID 27 (L): CA 53.585 53.585 53.950 -0.365 RESID 27 (L): CB 45.727 45.727 45.091 0.636 RESID 27 (L): H 8.878 8.878 8.663 0.215 RESID 28 (T): N 121.690 121.690 124.048 -2.358 RESID 28 (T): HA 5.200 5.200 4.722 0.478 RESID 28 (T): CA 61.259 61.259 62.334 -1.075 RESID 28 (T): CB 71.693 71.693 70.032 1.661 RESID 28 (T): H 9.264 9.264 9.171 0.093 RESID 29 (W): N 129.692 129.692 129.794 -0.102 RESID 29 (W): HA 5.417 5.417 5.457 -0.040 RESID 29 (W): CA 55.805 55.805 55.682 0.123 RESID 29 (W): CB 32.181 32.181 32.359 -0.178 RESID 29 (W): H 9.429 9.429 8.795 0.634 RESID 30 (R): N 126.426 126.426 127.455 -1.029 RESID 30 (R): HA 4.813 4.813 4.639 0.174 RESID 30 (R): CA 53.349 53.349 53.565 -0.216 RESID 30 (R): CB 33.832 33.832 33.018 0.814 RESID 30 (R): H 7.602 7.602 8.784 -1.182 RESID 31 (S): N 118.496 118.496 120.042 -1.546 RESID 31 (S): HA 4.108 4.108 4.050 0.058 RESID 31 (S): CA 57.777 57.777 58.372 -0.595 RESID 31 (S): CB 64.221 64.221 63.016 1.205 RESID 31 (S): H 8.089 8.089 8.183 -0.094 RESID 32 (T): N 119.210 119.210 115.731 3.479 RESID 32 (T): HA 3.855 3.855 4.014 -0.159 RESID 32 (T): CA 66.281 66.281 64.695 1.586 RESID 32 (T): CB 68.554 68.554 69.003 -0.449 RESID 32 (T): H 8.542 8.542 8.684 -0.142 RESID 33 (D): N 117.365 117.365 122.522 -5.157 RESID 33 (D): HA 4.614 4.614 4.862 -0.248 RESID 33 (D): CA 54.460 54.460 53.950 0.510 RESID 33 (D): CB 41.103 41.103 40.726 0.377 RESID 33 (D): H 8.220 8.220 8.316 -0.096 RESID 34 (G): N 107.685 107.685 110.619 -2.934 RESID 34 (G): CA 45.622 45.622 45.755 -0.133 RESID 34 (G): H 8.254 8.254 8.281 -0.027 RESID 35 (D): N 118.050 118.050 121.353 -3.303 RESID 35 (D): HA 4.509 4.509 4.580 -0.071 RESID 35 (D): CA 54.826 54.826 54.699 0.127 RESID 35 (D): CB 41.168 41.168 41.557 -0.389 RESID 35 (D): H 8.257 8.257 8.326 -0.069 RESID 36 (K): N 120.447 120.447 121.109 -0.662 RESID 36 (K): HA 4.813 4.813 4.759 0.054 RESID 36 (K): CA 55.533 55.533 55.656 -0.123 RESID 36 (K): CB 35.789 35.789 34.502 1.287 RESID 36 (K): H 7.757 7.757 8.496 -0.739 RESID 37 (V): N 121.785 121.785 124.141 -2.356 RESID 37 (V): HA 5.272 5.272 4.901 0.371 RESID 37 (V): CA 60.276 60.276 60.366 -0.090 RESID 37 (V): CB 35.955 35.955 35.124 0.831 RESID 37 (V): H 8.535 8.535 8.488 0.047 RESID 38 (H): N 126.415 126.415 127.698 -1.283 RESID 38 (H): HA 5.047 5.047 5.040 0.007 RESID 38 (H): CA 56.077 56.077 55.087 0.990 RESID 38 (H): CB 34.269 34.269 33.854 0.415 RESID 38 (H): H 9.656 9.656 9.068 0.588 RESID 39 (T): N 124.285 124.285 119.118 5.167 RESID 39 (T): HA 5.138 5.138 5.316 -0.178 RESID 39 (T): CA 61.509 61.509 61.147 0.362 RESID 39 (T): CB 71.004 71.004 70.559 0.445 RESID 39 (T): H 8.349 8.349 7.925 0.424 RESID 40 (V): N 126.093 126.093 125.310 0.783 RESID 40 (V): HA 3.906 3.906 4.580 -0.674 RESID 40 (V): CA 60.445 60.445 59.565 0.880 RESID 40 (V): CB 34.403 34.403 35.330 -0.927 RESID 40 (V): H 9.368 9.368 8.832 0.536 RESID 41 (V): N 130.582 130.582 129.556 1.026 RESID 41 (V): HA 3.973 3.973 4.062 -0.089 RESID 41 (V): CA 63.777 63.777 63.864 -0.087 RESID 41 (V): CB 30.955 30.955 31.729 -0.774 RESID 41 (V): H 9.031 9.031 8.672 0.359 RESID 42 (L): N 130.805 130.805 127.720 3.085 RESID 42 (L): HA 3.933 3.933 4.297 -0.364 RESID 42 (L): CA 58.672 58.672 56.740 1.932 RESID 42 (L): CB 40.971 40.971 42.134 -1.163 RESID 42 (L): H 9.178 9.178 8.277 0.901 RESID 43 (S): N 109.190 109.190 115.185 -5.995 RESID 43 (S): HA 3.913 3.913 4.270 -0.357 RESID 43 (S): CA 59.401 59.401 62.168 -2.767 RESID 43 (S): CB 61.407 61.407 62.885 -1.478 RESID 43 (S): H 6.954 6.954 7.964 -1.010 RESID 44 (T): N 110.305 110.305 115.574 -5.269 RESID 44 (T): HA 4.508 4.508 4.123 0.385 RESID 44 (T): CA 62.173 62.173 64.179 -2.006 RESID 44 (T): CB 69.990 69.990 68.731 1.259 RESID 44 (T): H 7.640 7.640 7.835 -0.195 RESID 45 (I): N 120.886 120.886 119.809 1.077 RESID 45 (I): HA 4.307 4.307 3.832 0.475 RESID 45 (I): CA 57.892 57.892 62.144 -4.252 RESID 45 (I): CB 36.526 36.526 37.508 -0.982 RESID 45 (I): H 7.100 7.100 7.542 -0.442 RESID 46 (D): N 126.383 126.383 122.572 3.811 RESID 46 (D): HA 4.690 4.690 4.787 -0.097 RESID 46 (D): CA 54.787 54.787 54.770 0.017 RESID 46 (D): CB 44.737 44.737 44.644 0.093 RESID 46 (D): H 9.315 9.315 8.829 0.486 RESID 47 (K): N 112.478 112.478 118.155 -5.677 RESID 47 (K): HA 4.720 4.720 4.757 -0.037 RESID 47 (K): CA 54.531 54.531 54.971 -0.440 RESID 47 (K): CB 36.758 36.758 35.947 0.811 RESID 47 (K): H 7.534 7.534 7.620 -0.086 RESID 48 (L): N 123.049 123.049 121.369 1.680 RESID 48 (L): HA 5.150 5.150 4.533 0.617 RESID 48 (L): CA 53.196 53.196 54.178 -0.982 RESID 48 (L): CB 44.860 44.860 43.572 1.288 RESID 48 (L): H 8.743 8.743 8.309 0.434 RESID 49 (Q): N 123.258 123.258 120.976 2.282 RESID 49 (Q): HA 5.004 5.004 4.592 0.412 RESID 49 (Q): CA 53.594 53.594 55.123 -1.529 RESID 49 (Q): CB 33.068 33.068 33.917 -0.849 RESID 49 (Q): H 9.240 9.240 8.195 1.045 RESID 50 (A): N 123.940 123.940 123.119 0.821 RESID 50 (A): HA 5.712 5.712 4.621 1.091 RESID 50 (A): CA 50.008 50.008 51.191 -1.183 RESID 50 (A): CB 23.657 23.657 22.380 1.277 RESID 50 (A): H 8.961 8.961 8.124 0.837 RESID 51 (T): N 113.385 113.385 115.009 -1.624 RESID 51 (T): HA 4.400 4.400 4.439 -0.039 RESID 51 (T): CA 59.398 59.398 61.412 -2.014 RESID 51 (T): CB 68.031 68.031 69.016 -0.985 RESID 51 (T): H 8.278 8.278 8.432 -0.154 RESID 52 (P): HA 4.613 4.613 4.453 0.160 RESID 52 (P): CA 62.500 62.500 62.263 0.237 RESID 52 (P): CB 32.600 32.600 32.180 0.420 RESID 53 (A): HA 4.044 4.044 4.136 -0.092 RESID 53 (A): CA 54.894 54.894 54.216 0.678 RESID 53 (A): CB 18.087 18.087 18.660 -0.574 RESID 54 (S): N 106.351 106.351 112.383 -6.032 RESID 54 (S): HA 4.249 4.249 4.305 -0.056 RESID 54 (S): CA 58.090 58.090 58.879 -0.789 RESID 54 (S): CB 63.085 63.085 63.156 -0.071 RESID 54 (S): H 7.652 7.652 8.094 -0.442 RESID 55 (S): N 116.965 116.965 117.216 -0.251 RESID 55 (S): HA 4.481 4.481 4.369 0.112 RESID 55 (S): CA 57.450 57.450 58.875 -1.425 RESID 55 (S): CB 64.152 64.152 64.147 0.006 RESID 55 (S): H 7.621 7.621 7.482 0.139 RESID 56 (E): N 125.504 125.504 124.605 0.899 RESID 56 (E): HA 4.165 4.165 4.093 0.072 RESID 56 (E): CA 57.790 57.790 57.886 -0.096 RESID 56 (E): CB 29.380 29.380 29.688 -0.308 RESID 56 (E): H 8.900 8.900 8.695 0.205 RESID 57 (K): N 118.852 118.852 119.716 -0.864 RESID 57 (K): HA 4.271 4.271 4.492 -0.221 RESID 57 (K): CA 55.301 55.301 54.959 0.341 RESID 57 (K): CB 33.406 33.406 33.205 0.201 RESID 57 (K): H 8.046 8.046 7.631 0.415 RESID 58 (M): N 124.569 124.569 124.750 -0.181 RESID 58 (M): HA 4.298 4.298 4.581 -0.283 RESID 58 (M): CA 55.097 55.097 55.905 -0.808 RESID 58 (M): CB 34.898 34.898 33.368 1.530 RESID 58 (M): H 8.828 8.828 8.727 0.101 RESID 59 (M): N 120.987 120.987 119.762 1.225 RESID 59 (M): HA 5.770 5.770 4.956 0.814 RESID 59 (M): CA 54.710 54.710 55.158 -0.448 RESID 59 (M): CB 39.417 39.417 38.292 1.125 RESID 59 (M): H 8.373 8.373 8.522 -0.149 RESID 60 (L): N 118.365 118.365 120.157 -1.792 RESID 60 (L): HA 5.601 5.601 4.698 0.903 RESID 60 (L): CA 52.986 52.986 54.453 -1.467 RESID 60 (L): CB 47.341 47.341 46.462 0.879 RESID 60 (L): H 9.029 9.029 8.988 0.041 RESID 61 (R): N 121.269 121.269 124.151 -2.882 RESID 61 (R): HA 5.443 5.443 4.532 0.911 RESID 61 (R): CA 54.634 54.634 54.963 -0.329 RESID 61 (R): CB 34.722 34.722 32.574 2.148 RESID 61 (R): H 6.284 6.284 8.837 -2.553 RESID 62 (L): N 126.662 126.662 127.768 -1.106 RESID 62 (L): HA 5.045 5.045 4.477 0.568 RESID 62 (L): CA 54.249 54.249 54.600 -0.351 RESID 62 (L): CB 43.062 43.062 45.291 -2.229 RESID 62 (L): H 9.255 9.255 8.950 0.305 RESID 63 (I): N 123.421 123.421 121.158 2.263 RESID 63 (I): HA 4.605 4.605 4.554 0.051 RESID 63 (I): CA 59.838 59.838 58.128 1.710 RESID 63 (I): CB 38.721 38.721 39.699 -0.978 RESID 63 (I): H 8.938 8.938 8.513 0.425 RESID 64 (G): N 115.528 115.528 112.656 2.872 RESID 64 (G): CA 45.584 45.584 43.605 1.979 RESID 64 (G): H 9.326 9.326 7.927 1.399 RESID 65 (K): N 119.432 119.432 118.026 1.406 RESID 65 (K): HA 4.289 4.289 4.882 -0.593 RESID 65 (K): CA 56.602 56.602 55.143 1.459 RESID 65 (K): CB 34.433 34.433 35.303 -0.871 RESID 65 (K): H 8.347 8.347 7.949 0.398 RESID 66 (V): N 122.174 122.174 117.245 4.929 RESID 66 (V): HA 4.082 4.082 4.263 -0.181 RESID 66 (V): CA 62.229 62.229 61.559 0.670 RESID 66 (V): CB 33.298 33.298 32.775 0.523 RESID 66 (V): H 8.627 8.627 8.478 0.149 RESID 67 (D): N 125.488 125.488 122.383 3.105 RESID 67 (D): HA 4.708 4.708 4.431 0.277 RESID 67 (D): CA 53.107 53.107 55.388 -2.281 RESID 67 (D): CB 40.988 40.988 40.552 0.436 RESID 67 (D): H 8.450 8.450 8.327 0.123 RESID 68 (E): N 124.482 124.482 123.088 1.394 RESID 68 (E): HA 4.103 4.103 4.401 -0.298 RESID 68 (E): CA 57.718 57.718 56.377 1.341 RESID 68 (E): CB 29.619 29.619 29.677 -0.058 RESID 68 (E): H 8.748 8.748 8.559 0.189 RESID 69 (S): N 115.608 115.608 113.720 1.888 RESID 69 (S): HA 4.321 4.321 4.232 0.089 RESID 69 (S): CA 60.088 60.088 59.720 0.368 RESID 69 (S): CB 63.235 63.235 62.108 1.127 RESID 69 (S): H 8.488 8.488 8.400 0.088 RESID 70 (K): N 121.729 121.729 118.250 3.479 RESID 70 (K): HA 4.400 4.400 4.301 0.099 RESID 70 (K): CA 55.358 55.358 56.694 -1.336 RESID 70 (K): CB 32.498 32.498 33.822 -1.324 RESID 70 (K): H 7.698 7.698 7.794 -0.096 RESID 71 (K): N 121.014 121.014 117.899 3.115 RESID 71 (K): HA 4.389 4.389 3.937 0.452 RESID 71 (K): CA 56.609 56.609 56.975 -0.366 RESID 71 (K): CB 33.261 33.261 32.348 0.913 RESID 71 (K): H 7.754 7.754 8.122 -0.368 RESID 72 (R): N 122.136 122.136 122.154 -0.018 RESID 72 (R): HA 4.576 4.576 4.454 0.122 RESID 72 (R): CA 55.033 55.033 55.161 -0.128 RESID 72 (R): CB 32.195 32.195 31.451 0.744 RESID 72 (R): H 8.400 8.400 8.472 -0.072 RESID 73 (K): N 121.365 121.365 121.372 -0.007 RESID 73 (K): HA 4.881 4.881 4.564 0.317 RESID 73 (K): CA 55.369 55.369 55.760 -0.391 RESID 73 (K): CB 34.567 34.567 35.169 -0.602 RESID 73 (K): H 8.399 8.399 8.260 0.139 RESID 74 (D): N 122.006 122.006 125.707 -3.701 RESID 74 (D): HA 4.640 4.640 4.428 0.212 RESID 74 (D): CA 52.882 52.882 56.827 -3.945 RESID 74 (D): CB 40.407 40.407 41.316 -0.909 RESID 74 (D): H 8.570 8.570 9.027 -0.457 RESID 75 (N): N 116.314 116.314 114.375 1.939 RESID 75 (N): HA 4.541 4.541 4.673 -0.132 RESID 75 (N): CA 54.798 54.798 53.597 1.201 RESID 75 (N): CB 38.242 38.242 39.298 -1.056 RESID 75 (N): H 8.417 8.417 8.391 0.026 RESID 76 (E): N 119.074 119.074 118.645 0.429 RESID 76 (E): HA 4.372 4.372 4.664 -0.292 RESID 76 (E): CA 56.163 56.163 56.376 -0.213 RESID 76 (E): CB 30.203 30.203 31.144 -0.941 RESID 76 (E): H 8.166 8.166 8.646 -0.480 RESID 77 (G): N 107.105 107.105 111.993 -4.888 RESID 77 (G): CA 45.278 45.278 44.995 0.283 RESID 77 (G): H 8.115 8.115 8.509 -0.394 RESID 78 (N): N 119.847 119.847 119.169 0.678 RESID 78 (N): HA 4.741 4.741 4.781 -0.040 RESID 78 (N): CA 52.832 52.832 52.955 -0.123 RESID 78 (N): CB 39.118 39.118 40.637 -1.519 RESID 78 (N): H 8.545 8.545 8.304 0.241 RESID 79 (E): N 121.696 121.696 122.526 -0.830 RESID 79 (E): HA 4.459 4.459 4.325 0.134 RESID 79 (E): CA 56.747 56.747 56.021 0.726 RESID 79 (E): CB 30.605 30.605 30.194 0.411 RESID 79 (E): H 8.681 8.681 8.485 0.196 RESID 80 (V): N 123.885 123.885 124.437 -0.552 RESID 80 (V): HA 4.238 4.238 3.953 0.285 RESID 80 (V): CA 61.531 61.531 63.139 -1.608 RESID 80 (V): CB 33.500 33.500 32.310 1.190 RESID 80 (V): H 8.551 8.551 8.118 0.433 RESID 81 (V): N 126.595 126.595 126.836 -0.241 RESID 81 (V): HA 4.419 4.419 4.150 0.269 RESID 81 (V): CA 59.529 59.529 60.709 -1.180 RESID 81 (V): CB 32.822 32.822 33.227 -0.405 RESID 81 (V): H 8.397 8.397 8.360 0.037 RESID 82 (P): HA 4.421 4.421 4.558 -0.137 RESID 82 (P): CA 62.661 62.661 62.420 0.241 RESID 82 (P): CB 32.336 32.336 29.297 3.039 RESID 83 (K): N 121.854 121.854 121.964 -0.110 RESID 83 (K): HA 4.562 4.562 4.220 0.342 RESID 83 (K): CA 53.596 53.596 55.069 -1.473 RESID 83 (K): CB 32.408 32.408 31.203 1.205 RESID 83 (K): H 8.309 8.309 8.168 0.141 RESID 84 (P): HA 4.303 4.303 4.548 -0.245 RESID 84 (P): CA 62.543 62.543 62.663 -0.121 RESID 84 (P): CB 32.729 32.729 32.289 0.440 RESID 85 (Q): N 121.286 121.286 121.285 0.001 RESID 85 (Q): HA 4.143 4.143 4.063 0.080 RESID 85 (Q): CA 56.055 56.055 57.042 -0.987 RESID 85 (Q): CB 29.738 29.738 29.456 0.282 RESID 85 (Q): H 8.461 8.461 8.332 0.129 RESID 86 (R): N 120.981 120.981 117.903 3.078 RESID 86 (R): HA 5.167 5.167 4.668 0.499 RESID 86 (R): CA 54.514 54.514 56.157 -1.643 RESID 86 (R): CB 33.327 33.327 32.195 1.132 RESID 86 (R): H 8.247 8.247 8.244 0.003 RESID 87 (H): N 120.562 120.562 124.406 -3.844 RESID 87 (H): HA 4.724 4.724 4.867 -0.143 RESID 87 (H): CA 54.106 54.106 53.673 0.433 RESID 87 (H): CB 33.449 33.449 31.145 2.304 RESID 87 (H): H 8.613 8.613 8.694 -0.081 RESID 88 (M): N 126.389 126.389 120.684 5.705 RESID 88 (M): HA 5.284 5.284 4.941 0.343 RESID 88 (M): CA 54.720 54.720 53.820 0.900 RESID 88 (M): CB 36.014 36.014 35.389 0.625 RESID 88 (M): H 8.732 8.732 8.395 0.337 RESID 89 (F): N 122.260 122.260 118.369 3.891 RESID 89 (F): HA 5.192 5.192 5.079 0.113 RESID 89 (F): CA 56.246 56.246 56.379 -0.133 RESID 89 (F): CB 44.171 44.171 42.879 1.292 RESID 89 (F): H 9.005 9.005 8.958 0.047 RESID 90 (S): N 115.889 115.889 115.894 -0.005 RESID 90 (S): HA 5.637 5.637 4.935 0.702 RESID 90 (S): CA 56.750 56.750 58.632 -1.882 RESID 90 (S): CB 64.977 64.977 64.619 0.358 RESID 90 (S): H 8.652 8.652 9.384 -0.732 RESID 91 (F): N 120.746 120.746 122.754 -2.008 RESID 91 (F): HA 4.879 4.879 4.804 0.075 RESID 91 (F): CA 57.418 57.418 57.605 -0.187 RESID 91 (F): CB 43.524 43.524 43.234 0.290 RESID 91 (F): H 8.970 8.970 8.681 0.289 RESID 92 (N): N 115.909 115.909 119.346 -3.437 RESID 92 (N): HA 5.091 5.091 4.856 0.235 RESID 92 (N): CA 52.517 52.517 52.777 -0.260 RESID 92 (N): CB 39.934 39.934 39.152 0.782 RESID 92 (N): H 9.113 9.113 8.676 0.437 RESID 93 (N): N 118.503 118.503 117.026 1.477 RESID 93 (N): HA 4.900 4.900 4.888 0.012 RESID 93 (N): CA 53.078 53.078 53.234 -0.156 RESID 93 (N): CB 41.874 41.874 41.931 -0.057 RESID 93 (N): H 7.266 7.266 7.748 -0.482 RESID 94 (R): N 130.177 130.177 123.418 6.759 RESID 94 (R): HA 3.857 3.857 4.333 -0.476 RESID 94 (R): CA 59.154 59.154 58.855 0.299 RESID 94 (R): CB 30.101 30.101 30.530 -0.429 RESID 94 (R): H 9.309 9.309 8.781 0.528 RESID 95 (T): N 115.564 115.564 114.365 1.199 RESID 95 (T): HA 4.008 4.008 4.224 -0.216 RESID 95 (T): CA 66.418 66.418 65.887 0.531 RESID 95 (T): CB 67.841 67.841 68.644 -0.803 RESID 95 (T): H 7.970 7.970 8.284 -0.314 RESID 96 (V): N 121.776 121.776 120.738 1.038 RESID 96 (V): HA 3.777 3.777 3.862 -0.085 RESID 96 (V): CA 66.018 66.018 65.700 0.318 RESID 96 (V): CB 32.273 32.273 31.872 0.401 RESID 96 (V): H 7.585 7.585 7.922 -0.337 RESID 97 (M): N 117.500 117.500 117.459 0.041 RESID 97 (M): HA 2.353 2.353 3.771 -1.418 RESID 97 (M): CA 59.703 59.703 59.250 0.453 RESID 97 (M): CB 32.302 32.302 31.705 0.597 RESID 97 (M): H 7.324 7.324 7.719 -0.395 RESID 98 (D): N 118.161 118.161 120.261 -2.100 RESID 98 (D): HA 4.281 4.281 4.384 -0.103 RESID 98 (D): CA 57.434 57.434 57.874 -0.440 RESID 98 (D): CB 39.964 39.964 40.325 -0.361 RESID 98 (D): H 8.705 8.705 8.082 0.623 RESID 99 (N): N 120.218 120.218 117.100 3.118 RESID 99 (N): HA 4.451 4.451 4.568 -0.117 RESID 99 (N): CA 55.838 55.838 55.593 0.245 RESID 99 (N): CB 38.401 38.401 38.528 -0.127 RESID 99 (N): H 8.094 8.094 7.793 0.301 RESID 100 (I): N 121.139 121.139 121.347 -0.208 RESID 100 (I): HA 3.635 3.635 3.818 -0.183 RESID 100 (I): CA 62.888 62.888 63.864 -0.976 RESID 100 (I): CB 35.731 35.731 37.057 -1.326 RESID 100 (I): H 8.035 8.035 7.169 0.866 RESID 101 (K): N 120.778 120.778 120.157 0.621 RESID 101 (K): HA 3.642 3.642 3.932 -0.290 RESID 101 (K): CA 60.381 60.381 59.957 0.424 RESID 101 (K): CB 32.801 32.801 32.385 0.416 RESID 101 (K): H 8.911 8.911 7.573 1.338 RESID 102 (M): N 116.806 116.806 115.807 0.999 RESID 102 (M): HA 4.183 4.183 4.267 -0.084 RESID 102 (M): CA 58.598 58.598 58.520 0.078 RESID 102 (M): CB 32.203 32.203 31.835 0.368 RESID 102 (M): H 8.043 8.043 7.884 0.159 RESID 103 (T): N 117.934 117.934 116.052 1.882 RESID 103 (T): HA 3.851 3.851 4.067 -0.216 RESID 103 (T): CA 66.460 66.460 65.031 1.429 RESID 103 (T): CB 68.233 68.233 68.374 -0.141 RESID 103 (T): H 7.683 7.683 7.543 0.140 RESID 104 (L): N 119.371 119.371 122.329 -2.958 RESID 104 (L): HA 3.872 3.872 4.084 -0.212 RESID 104 (L): CA 58.007 58.007 57.482 0.525 RESID 104 (L): CB 42.997 42.997 41.682 1.315 RESID 104 (L): H 8.542 8.542 8.288 0.254 RESID 105 (Q): N 118.153 118.153 117.934 0.219 RESID 105 (Q): HA 3.907 3.907 3.960 -0.053 RESID 105 (Q): CA 59.305 59.305 59.002 0.303 RESID 105 (Q): CB 28.375 28.375 28.634 -0.258 RESID 105 (Q): H 8.726 8.726 8.589 0.137 RESID 106 (Q): N 118.162 118.162 118.288 -0.126 RESID 106 (Q): HA 4.052 4.052 4.057 -0.005 RESID 106 (Q): CA 58.747 58.747 58.321 0.426 RESID 106 (Q): CB 28.417 28.417 28.045 0.372 RESID 106 (Q): H 7.588 7.588 7.647 -0.059 RESID 107 (I): N 120.255 120.255 120.660 -0.405 RESID 107 (I): HA 3.461 3.461 3.481 -0.020 RESID 107 (I): CA 65.536 65.536 64.429 1.107 RESID 107 (I): CB 39.172 39.172 37.939 1.233 RESID 107 (I): H 7.816 7.816 7.032 0.784 RESID 108 (I): N 117.519 117.519 119.201 -1.682 RESID 108 (I): HA 3.789 3.789 3.501 0.288 RESID 108 (I): CA 65.619 65.619 65.270 0.349 RESID 108 (I): CB 38.319 38.319 37.168 1.151 RESID 108 (I): H 8.727 8.727 7.473 1.254 RESID 109 (S): N 114.275 114.275 114.708 -0.433 RESID 109 (S): HA 4.204 4.204 4.155 0.049 RESID 109 (S): CA 61.715 61.715 61.708 0.007 RESID 109 (S): CB 62.696 62.696 62.870 -0.174 RESID 109 (S): H 7.836 7.836 7.775 0.061 RESID 110 (R): N 121.119 121.119 120.309 0.810 RESID 110 (R): HA 4.114 4.114 4.212 -0.098 RESID 110 (R): CA 58.274 58.274 58.678 -0.404 RESID 110 (R): CB 29.794 29.794 30.438 -0.643 RESID 110 (R): H 7.552 7.552 7.509 0.043 RESID 111 (Y): N 117.159 117.159 116.599 0.560 RESID 111 (Y): HA 4.771 4.771 4.549 0.222 RESID 111 (Y): CA 57.679 57.679 57.181 0.498 RESID 111 (Y): CB 37.584 37.584 37.653 -0.069 RESID 111 (Y): H 7.455 7.455 7.302 0.153 RESID 112 (K): N 121.022 121.022 117.951 3.071 RESID 112 (K): HA 4.350 4.350 4.270 0.080 RESID 112 (K): CA 57.422 57.422 58.182 -0.760 RESID 112 (K): CB 32.969 32.969 32.567 0.402 RESID 112 (K): H 7.767 7.767 7.832 -0.065 RESID 113 (D): N 120.691 120.691 119.208 1.483 RESID 113 (D): HA 4.622 4.622 4.714 -0.092 RESID 113 (D): CA 54.316 54.316 55.234 -0.918 RESID 113 (D): CB 41.040 41.040 41.875 -0.835 RESID 113 (D): H 8.284 8.284 8.000 0.284 RESID 114 (A): N 123.637 123.637 121.495 2.142 RESID 114 (A): HA 4.341 4.341 4.438 -0.097 RESID 114 (A): CA 52.958 52.958 52.535 0.423 RESID 114 (A): CB 18.898 18.898 19.727 -0.829 RESID 114 (A): H 8.025 8.025 7.644 0.381 N HA C CA CB H RESID 4 (S): -4.619 -0.116 ----- -0.193 -0.653 -0.187 RESID 5 (G): 0.028 ----- ----- 0.073 ----- 0.241 RESID 6 (A): 0.196 0.461 ----- 0.112 -0.048 0.124 RESID 7 (A): -6.694 0.455 ----- 1.217 2.242 -0.563 RESID 8 (I): 1.536 -0.204 ----- -0.122 0.697 0.799 RESID 9 (F): 0.557 -0.696 ----- -0.162 -0.767 0.316 RESID 10 (E): 0.209 -0.540 ----- -2.026 -2.256 -0.429 RESID 11 (K): -9.291 -0.960 ----- 1.952 -3.630 -0.295 RESID 12 (V): -0.728 0.334 ----- -1.640 1.934 0.306 RESID 13 (S): -0.912 -0.039 ----- 0.915 0.490 0.155 RESID 14 (G): 1.151 ----- ----- 2.271 ----- -0.093 RESID 15 (I): 3.365 0.327 ----- 0.732 2.820 -0.544 RESID 16 (I): 0.907 -0.277 ----- 0.479 0.151 0.583 RESID 17 (A): -1.437 -0.177 ----- 0.782 0.095 -0.315 RESID 18 (I): -1.607 -0.043 ----- -0.261 0.258 0.544 RESID 19 (N): 1.690 0.110 ----- -0.865 -0.735 0.664 RESID 20 (E): -1.350 0.158 ----- -0.143 1.228 0.176 RESID 21 (D): 2.658 -0.010 ----- 0.190 -0.377 0.511 RESID 22 (V): -6.080 0.032 ----- -2.009 0.276 -0.848 RESID 23 (S): -7.315 0.452 ----- -9.738 3.463 -0.809 RESID 24 (P): ----- 1.059 ----- -0.433 3.231 ----- RESID 25 (A): 2.518 0.358 ----- -0.415 1.783 0.806 RESID 26 (E): -2.851 0.168 ----- -1.497 -0.802 -0.287 RESID 27 (L): 1.540 -0.025 ----- -0.365 0.636 0.215 RESID 28 (T): -2.358 0.478 ----- -1.075 1.661 0.093 RESID 29 (W): -0.102 -0.040 ----- 0.123 -0.178 0.634 RESID 30 (R): -1.029 0.174 ----- -0.216 0.814 -1.182 RESID 31 (S): -1.546 0.058 ----- -0.595 1.205 -0.094 RESID 32 (T): 3.479 -0.159 ----- 1.586 -0.449 -0.142 RESID 33 (D): -5.157 -0.248 ----- 0.510 0.377 -0.096 RESID 34 (G): -2.934 ----- ----- -0.133 ----- -0.027 RESID 35 (D): -3.303 -0.071 ----- 0.127 -0.389 -0.069 RESID 36 (K): -0.662 0.054 ----- -0.123 1.287 -0.739 RESID 37 (V): -2.356 0.371 ----- -0.090 0.831 0.047 RESID 38 (H): -1.283 0.007 ----- 0.990 0.415 0.588 RESID 39 (T): 5.167 -0.178 ----- 0.362 0.445 0.424 RESID 40 (V): 0.783 -0.674 ----- 0.880 -0.927 0.536 RESID 41 (V): 1.026 -0.089 ----- -0.087 -0.774 0.359 RESID 42 (L): 3.085 -0.364 ----- 1.932 -1.163 0.901 RESID 43 (S): -5.995 -0.357 ----- -2.767 -1.478 -1.010 RESID 44 (T): -5.269 0.385 ----- -2.006 1.259 -0.195 RESID 45 (I): 1.077 0.475 ----- -4.252 -0.982 -0.442 RESID 46 (D): 3.811 -0.097 ----- 0.017 0.093 0.486 RESID 47 (K): -5.677 -0.037 ----- -0.440 0.811 -0.086 RESID 48 (L): 1.680 0.617 ----- -0.982 1.288 0.434 RESID 49 (Q): 2.282 0.412 ----- -1.529 -0.849 1.045 RESID 50 (A): 0.821 1.091 ----- -1.183 1.277 0.837 RESID 51 (T): -1.624 -0.039 ----- -2.014 -0.985 -0.154 RESID 52 (P): ----- 0.160 ----- 0.237 0.420 ----- RESID 53 (A): ----- -0.092 ----- 0.678 -0.574 ----- RESID 54 (S): -6.032 -0.056 ----- -0.789 -0.071 -0.442 RESID 55 (S): -0.251 0.112 ----- -1.425 0.006 0.139 RESID 56 (E): 0.899 0.072 ----- -0.096 -0.308 0.205 RESID 57 (K): -0.864 -0.221 ----- 0.341 0.201 0.415 RESID 58 (M): -0.181 -0.283 ----- -0.808 1.530 0.101 RESID 59 (M): 1.225 0.814 ----- -0.448 1.125 -0.149 RESID 60 (L): -1.792 0.903 ----- -1.467 0.879 0.041 RESID 61 (R): -2.882 0.911 ----- -0.329 2.148 -2.553 RESID 62 (L): -1.106 0.568 ----- -0.351 -2.229 0.305 RESID 63 (I): 2.263 0.051 ----- 1.710 -0.978 0.425 RESID 64 (G): 2.872 ----- ----- 1.979 ----- 1.399 RESID 65 (K): 1.406 -0.593 ----- 1.459 -0.871 0.398 RESID 66 (V): 4.929 -0.181 ----- 0.670 0.523 0.149 RESID 67 (D): 3.105 0.277 ----- -2.281 0.436 0.123 RESID 68 (E): 1.394 -0.298 ----- 1.341 -0.058 0.189 RESID 69 (S): 1.888 0.089 ----- 0.368 1.127 0.088 RESID 70 (K): 3.479 0.099 ----- -1.336 -1.324 -0.096 RESID 71 (K): 3.115 0.452 ----- -0.366 0.913 -0.368 RESID 72 (R): -0.018 0.122 ----- -0.128 0.744 -0.072 RESID 73 (K): -0.007 0.317 ----- -0.391 -0.602 0.139 RESID 74 (D): -3.701 0.212 ----- -3.945 -0.909 -0.457 RESID 75 (N): 1.939 -0.132 ----- 1.201 -1.056 0.026 RESID 76 (E): 0.429 -0.292 ----- -0.213 -0.941 -0.480 RESID 77 (G): -4.888 ----- ----- 0.283 ----- -0.394 RESID 78 (N): 0.678 -0.040 ----- -0.123 -1.519 0.241 RESID 79 (E): -0.830 0.134 ----- 0.726 0.411 0.196 RESID 80 (V): -0.552 0.285 ----- -1.608 1.190 0.433 RESID 81 (V): -0.241 0.269 ----- -1.180 -0.405 0.037 RESID 82 (P): ----- -0.137 ----- 0.241 3.039 ----- RESID 83 (K): -0.110 0.342 ----- -1.473 1.205 0.141 RESID 84 (P): ----- -0.245 ----- -0.121 0.440 ----- RESID 85 (Q): 0.001 0.080 ----- -0.987 0.282 0.129 RESID 86 (R): 3.078 0.499 ----- -1.643 1.132 0.003 RESID 87 (H): -3.844 -0.143 ----- 0.433 2.304 -0.081 RESID 88 (M): 5.705 0.343 ----- 0.900 0.625 0.337 RESID 89 (F): 3.891 0.113 ----- -0.133 1.292 0.047 RESID 90 (S): -0.005 0.702 ----- -1.882 0.358 -0.732 RESID 91 (F): -2.008 0.075 ----- -0.187 0.290 0.289 RESID 92 (N): -3.437 0.235 ----- -0.260 0.782 0.437 RESID 93 (N): 1.477 0.012 ----- -0.156 -0.057 -0.482 RESID 94 (R): 6.759 -0.476 ----- 0.299 -0.429 0.528 RESID 95 (T): 1.199 -0.216 ----- 0.531 -0.803 -0.314 RESID 96 (V): 1.038 -0.085 ----- 0.318 0.401 -0.337 RESID 97 (M): 0.041 -1.418 ----- 0.453 0.597 -0.395 RESID 98 (D): -2.100 -0.103 ----- -0.440 -0.361 0.623 RESID 99 (N): 3.118 -0.117 ----- 0.245 -0.127 0.301 RESID 100 (I): -0.208 -0.183 ----- -0.976 -1.326 0.866 RESID 101 (K): 0.621 -0.290 ----- 0.424 0.416 1.338 RESID 102 (M): 0.999 -0.084 ----- 0.078 0.368 0.159 RESID 103 (T): 1.882 -0.216 ----- 1.429 -0.141 0.140 RESID 104 (L): -2.958 -0.212 ----- 0.525 1.315 0.254 RESID 105 (Q): 0.219 -0.053 ----- 0.303 -0.258 0.137 RESID 106 (Q): -0.126 -0.005 ----- 0.426 0.372 -0.059 RESID 107 (I): -0.405 -0.020 ----- 1.107 1.233 0.784 RESID 108 (I): -1.682 0.288 ----- 0.349 1.151 1.254 RESID 109 (S): -0.433 0.049 ----- 0.007 -0.174 0.061 RESID 110 (R): 0.810 -0.098 ----- -0.404 -0.643 0.043 RESID 111 (Y): 0.560 0.222 ----- 0.498 -0.069 0.153 RESID 112 (K): 3.071 0.080 ----- -0.760 0.402 -0.065 RESID 113 (D): 1.483 -0.092 ----- -0.918 -0.835 0.284 RESID 114 (A): 2.142 -0.097 ----- 0.423 -0.829 0.381 DATA CS_STAT_INFO N RMS: 2.894 ppm Count: 106 Average Difference: 0.147 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 117 Average Difference: -0.034 +/- 0.375 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: 1.453 ppm Count: 112 Average Difference: 0.261 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 107 Average Difference: -0.261 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 106 Average Difference: -0.089 +/- 0.537 ppm