For BMRB entry 19087: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.367 -0.702 RESID 6 (S): CA 58.745 58.745 58.642 0.103 RESID 6 (S): CB 63.870 63.870 63.811 0.059 RESID 7 (E): N 122.278 122.278 126.239 -3.961 RESID 7 (E): HA 4.728 4.728 4.002 0.726 RESID 7 (E): C 176.279 176.279 176.439 -0.160 RESID 7 (E): CA 56.894 56.894 58.714 -1.819 RESID 7 (E): CB 30.209 30.209 30.013 0.196 RESID 7 (E): H 8.475 8.475 8.801 -0.326 RESID 8 (D): N 120.753 120.753 117.206 3.547 RESID 8 (D): HA 4.709 4.709 4.662 0.047 RESID 8 (D): C 176.070 176.070 175.079 0.991 RESID 8 (D): CA 54.366 54.366 54.293 0.073 RESID 8 (D): CB 41.459 41.459 41.986 -0.527 RESID 8 (D): H 8.206 8.206 8.079 0.127 RESID 9 (D): N 121.430 121.430 118.735 2.695 RESID 9 (D): HA 4.703 4.703 4.730 -0.027 RESID 9 (D): CA 54.444 54.444 53.676 0.768 RESID 9 (D): CB 41.220 41.220 41.988 -0.768 RESID 9 (D): H 8.256 8.256 7.974 0.282 RESID 11 (S): C 174.517 174.517 174.129 0.388 RESID 11 (S): CA 59.364 59.364 58.021 1.343 RESID 11 (S): CB 63.989 63.989 63.895 0.094 RESID 12 (A): N 125.500 125.500 123.886 1.614 RESID 12 (A): HA 4.356 4.356 4.981 -0.625 RESID 12 (A): C 177.811 177.811 175.902 1.909 RESID 12 (A): CA 52.815 52.815 51.371 1.444 RESID 12 (A): CB 19.204 19.204 20.028 -0.824 RESID 12 (A): H 8.087 8.087 8.730 -0.643 RESID 13 (I): N 119.045 119.045 118.492 0.553 RESID 13 (I): HA 4.193 4.193 4.602 -0.409 RESID 13 (I): CA 61.163 61.163 60.721 0.442 RESID 13 (I): CB 38.721 38.721 39.892 -1.171 RESID 13 (I): H 7.938 7.938 8.354 -0.416 RESID 14 (S): N 119.662 119.662 115.515 4.147 RESID 14 (S): H 8.339 8.339 9.193 -0.854 RESID 21 (A): HA 4.286 4.286 4.517 -0.231 RESID 21 (A): C 177.013 177.013 176.102 0.911 RESID 21 (A): CA 51.585 51.585 51.936 -0.351 RESID 21 (A): CB 19.339 19.339 19.605 -0.265 RESID 22 (A): N 124.579 124.579 123.325 1.254 RESID 22 (A): HA 4.725 4.725 4.566 0.159 RESID 22 (A): CA 50.310 50.310 51.065 -0.755 RESID 22 (A): CB 18.232 18.232 19.492 -1.260 RESID 22 (A): H 8.182 8.182 8.347 -0.165 RESID 28 (V): HA 4.135 4.135 4.268 -0.133 RESID 28 (V): C 175.779 175.779 175.528 0.251 RESID 28 (V): CA 62.167 62.167 62.358 -0.191 RESID 28 (V): CB 32.681 32.681 33.513 -0.832 RESID 29 (K): N 126.858 126.858 128.401 -1.543 RESID 29 (K): HA 4.712 4.712 4.673 0.039 RESID 29 (K): CA 54.135 54.135 54.124 0.011 RESID 29 (K): CB 32.646 32.646 33.005 -0.359 RESID 29 (K): H 8.346 8.346 8.360 -0.014 RESID 30 (P): HA 4.402 4.402 4.373 0.029 RESID 30 (P): C 176.435 176.435 175.928 0.507 RESID 30 (P): CA 62.776 62.776 62.851 -0.075 RESID 30 (P): CB 32.154 32.154 32.382 -0.228 RESID 31 (A): N 124.680 124.680 124.523 0.157 RESID 31 (A): HA 4.347 4.347 4.313 0.034 RESID 31 (A): C 176.860 176.860 176.611 0.249 RESID 31 (A): CA 52.316 52.316 51.864 0.452 RESID 31 (A): CB 19.398 19.398 19.720 -0.321 RESID 31 (A): H 8.324 8.324 8.197 0.127 RESID 32 (A): N 125.011 125.011 124.504 0.507 RESID 32 (A): HA 4.736 4.736 4.984 -0.248 RESID 32 (A): CA 50.487 50.487 50.448 0.039 RESID 32 (A): CB 18.203 18.203 18.826 -0.623 RESID 32 (A): H 8.246 8.246 8.739 -0.493 RESID 33 (P): HA 4.466 4.466 4.557 -0.091 RESID 33 (P): C 176.834 176.834 176.467 0.367 RESID 33 (P): CA 62.825 62.825 62.894 -0.069 RESID 33 (P): CB 31.995 31.995 32.797 -0.802 RESID 34 (R): N 121.170 121.170 124.810 -3.640 RESID 34 (R): HA 4.386 4.386 4.322 0.064 RESID 34 (R): C 175.853 175.853 176.375 -0.522 RESID 34 (R): CA 55.912 55.912 57.035 -1.123 RESID 34 (R): CB 31.672 31.672 30.900 0.772 RESID 34 (R): H 8.349 8.349 8.582 -0.233 RESID 35 (A): N 124.878 124.878 122.198 2.680 RESID 35 (A): HA 4.612 4.612 4.692 -0.080 RESID 35 (A): C 176.170 176.170 174.941 1.229 RESID 35 (A): CA 51.566 51.566 51.542 0.024 RESID 35 (A): CB 20.722 20.722 21.480 -0.758 RESID 35 (A): H 8.008 8.008 7.814 0.194 RESID 36 (E): N 119.776 119.776 122.668 -2.892 RESID 36 (E): HA 4.431 4.431 4.973 -0.542 RESID 36 (E): C 174.618 174.618 174.819 -0.201 RESID 36 (E): CA 56.472 56.472 54.753 1.719 RESID 36 (E): CB 31.124 31.124 31.923 -0.799 RESID 36 (E): H 8.495 8.495 8.603 -0.108 RESID 37 (V): N 119.808 119.808 120.830 -1.022 RESID 37 (V): HA 4.902 4.902 5.032 -0.130 RESID 37 (V): C 174.285 174.285 175.151 -0.866 RESID 37 (V): CA 60.639 60.639 60.654 -0.015 RESID 37 (V): CB 34.612 34.612 34.590 0.022 RESID 37 (V): H 8.494 8.494 8.762 -0.268 RESID 38 (R): N 124.534 124.534 123.316 1.218 RESID 38 (R): HA 4.926 4.926 5.009 -0.083 RESID 38 (R): C 174.239 174.239 175.008 -0.769 RESID 38 (R): CA 55.092 55.092 54.405 0.687 RESID 38 (R): CB 34.190 34.190 32.444 1.746 RESID 38 (R): H 8.652 8.652 8.714 -0.062 RESID 39 (V): N 121.231 121.231 125.709 -4.478 RESID 39 (V): HA 4.798 4.798 4.198 0.600 RESID 39 (V): C 173.357 173.357 174.597 -1.240 RESID 39 (V): CA 60.638 60.638 62.121 -1.483 RESID 39 (V): CB 34.294 34.294 32.106 2.188 RESID 39 (V): H 7.934 7.934 8.424 -0.490 RESID 40 (Y): N 122.262 122.262 128.148 -5.886 RESID 40 (Y): HA 5.154 5.154 5.415 -0.262 RESID 40 (Y): C 175.124 175.124 175.251 -0.127 RESID 40 (Y): CA 55.540 55.540 56.061 -0.521 RESID 40 (Y): CB 42.223 42.223 39.101 3.122 RESID 40 (Y): H 9.343 9.343 8.344 0.999 RESID 41 (N): N 121.684 121.684 123.297 -1.613 RESID 41 (N): HA 5.032 5.032 5.233 -0.201 RESID 41 (N): C 176.301 176.301 175.319 0.982 RESID 41 (N): CA 52.635 52.635 52.722 -0.087 RESID 41 (N): CB 39.836 39.836 40.848 -1.012 RESID 41 (N): H 9.287 9.287 8.541 0.746 RESID 42 (I): N 119.462 119.462 127.492 -8.030 RESID 42 (I): HA 5.450 5.450 4.464 0.986 RESID 42 (I): C 176.450 176.450 176.424 0.026 RESID 42 (I): CA 60.513 60.513 63.061 -2.548 RESID 42 (I): CB 38.597 38.597 38.835 -0.238 RESID 42 (I): H 8.541 8.541 8.611 -0.070 RESID 43 (S): N 118.212 118.212 113.679 4.533 RESID 43 (S): HA 4.729 4.729 4.520 0.209 RESID 43 (S): CA 58.598 58.598 57.949 0.649 RESID 43 (S): CB 66.262 66.262 65.200 1.062 RESID 43 (S): H 8.142 8.142 7.755 0.387 RESID 44 (G): C 174.414 174.414 172.850 1.564 RESID 44 (G): CA 45.379 45.379 45.114 0.265 RESID 45 (T): N 116.371 116.371 116.142 0.229 RESID 45 (T): HA 4.384 4.384 4.477 -0.093 RESID 45 (T): CA 61.814 61.814 60.880 0.934 RESID 45 (T): CB 69.787 69.787 69.885 -0.098 RESID 45 (T): H 8.298 8.298 7.999 0.299 RESID 47 (G): C 175.691 175.691 175.571 0.120 RESID 47 (G): CA 46.191 46.191 45.791 0.400 RESID 48 (A): N 121.957 121.957 124.282 -2.325 RESID 48 (A): HA 4.029 4.029 3.997 0.032 RESID 48 (A): CA 55.402 55.402 54.391 1.012 RESID 48 (A): CB 18.492 18.492 18.539 -0.047 RESID 48 (A): H 7.511 7.511 8.117 -0.606 RESID 49 (A): HA 3.984 3.984 3.913 0.071 RESID 49 (A): C 178.073 178.073 178.391 -0.318 RESID 49 (A): CA 54.861 54.861 54.997 -0.136 RESID 49 (A): CB 18.689 18.689 18.721 -0.032 RESID 50 (A): N 122.654 122.654 118.639 4.015 RESID 50 (A): HA 3.989 3.989 4.019 -0.030 RESID 50 (A): C 179.642 179.642 179.335 0.307 RESID 50 (A): CA 55.851 55.851 54.014 1.837 RESID 50 (A): CB 17.788 17.788 18.125 -0.337 RESID 50 (A): H 7.965 7.965 8.190 -0.225 RESID 51 (R): N 116.659 116.659 118.698 -2.039 RESID 51 (R): HA 4.191 4.191 4.452 -0.261 RESID 51 (R): C 179.931 179.931 178.545 1.386 RESID 51 (R): CA 59.512 59.512 58.090 1.422 RESID 51 (R): CB 30.463 30.463 29.683 0.780 RESID 51 (R): H 7.982 7.982 8.020 -0.038 RESID 52 (T): N 117.745 117.745 111.882 5.863 RESID 52 (T): HA 4.162 4.162 4.078 0.084 RESID 52 (T): C 175.626 175.626 176.080 -0.454 RESID 52 (T): CA 68.565 68.565 65.479 3.086 RESID 52 (T): CB 70.787 70.787 68.635 2.152 RESID 52 (T): H 7.661 7.661 7.664 -0.003 RESID 53 (A): N 123.939 123.939 124.125 -0.186 RESID 53 (A): HA 3.886 3.886 3.916 -0.030 RESID 53 (A): C 179.013 179.013 179.154 -0.141 RESID 53 (A): CA 56.197 56.197 54.824 1.373 RESID 53 (A): CB 18.717 18.717 18.384 0.333 RESID 53 (A): H 8.805 8.805 7.420 1.385 RESID 54 (D): N 118.351 118.351 119.239 -0.888 RESID 54 (D): HA 4.432 4.432 4.363 0.069 RESID 54 (D): C 179.376 179.376 178.660 0.716 RESID 54 (D): CA 58.007 58.007 57.584 0.423 RESID 54 (D): CB 40.242 40.242 40.436 -0.194 RESID 54 (D): H 8.327 8.327 7.630 0.697 RESID 55 (R): N 121.120 121.120 119.627 1.493 RESID 55 (R): HA 4.175 4.175 4.138 0.036 RESID 55 (R): C 179.550 179.550 178.788 0.762 RESID 55 (R): CA 59.285 59.285 58.607 0.678 RESID 55 (R): CB 30.320 30.320 30.347 -0.027 RESID 55 (R): H 7.723 7.723 7.625 0.098 RESID 56 (L): N 118.659 118.659 120.389 -1.730 RESID 56 (L): HA 4.332 4.332 4.154 0.178 RESID 56 (L): C 179.305 179.305 178.254 1.051 RESID 56 (L): CA 57.437 57.437 57.702 -0.265 RESID 56 (L): CB 41.287 41.287 41.933 -0.646 RESID 56 (L): H 8.215 8.215 7.533 0.682 RESID 57 (K): N 122.713 122.713 119.692 3.021 RESID 57 (K): HA 4.513 4.513 4.285 0.228 RESID 57 (K): C 181.436 181.436 178.709 2.727 RESID 57 (K): CA 60.004 60.004 59.059 0.945 RESID 57 (K): CB 32.437 32.437 32.542 -0.105 RESID 57 (K): H 8.914 8.914 7.934 0.980 RESID 58 (A): N 122.423 122.423 120.756 1.667 RESID 58 (A): HA 4.210 4.210 4.320 -0.110 RESID 58 (A): C 178.516 178.516 178.670 -0.154 RESID 58 (A): CA 55.069 55.069 54.118 0.951 RESID 58 (A): CB 17.909 17.909 18.550 -0.641 RESID 58 (A): H 8.026 8.026 7.750 0.276 RESID 59 (A): N 118.347 118.347 119.967 -1.620 RESID 59 (A): HA 4.486 4.486 4.342 0.144 RESID 59 (A): C 176.797 176.797 177.594 -0.797 RESID 59 (A): CA 51.758 51.758 52.579 -0.821 RESID 59 (A): CB 19.369 19.369 19.592 -0.223 RESID 59 (A): H 7.413 7.413 7.836 -0.423 RESID 60 (G): N 104.918 104.918 106.273 -1.355 RESID 60 (G): C 174.741 174.741 173.481 1.260 RESID 60 (G): CA 45.236 45.236 44.496 0.740 RESID 60 (G): H 7.694 7.694 7.540 0.154 RESID 61 (F): N 118.862 118.862 118.535 0.327 RESID 61 (F): HA 4.495 4.495 4.784 -0.289 RESID 61 (F): C 175.204 175.204 177.040 -1.836 RESID 61 (F): CA 58.483 58.483 56.853 1.630 RESID 61 (F): CB 39.163 39.163 40.593 -1.429 RESID 61 (F): H 7.879 7.879 7.514 0.365 RESID 62 (T): N 121.319 121.319 118.435 2.884 RESID 62 (T): HA 4.303 4.303 4.201 0.102 RESID 62 (T): C 173.073 173.073 174.541 -1.468 RESID 62 (T): CA 69.389 69.389 65.291 4.098 RESID 62 (T): CB 62.478 62.478 69.341 -6.862 RESID 62 (T): H 9.493 9.493 8.801 0.692 RESID 63 (V): N 128.406 128.406 120.398 8.008 RESID 63 (V): HA 4.660 4.660 4.353 0.307 RESID 63 (V): C 177.267 177.267 174.366 2.901 RESID 63 (V): CA 60.099 60.099 61.842 -1.743 RESID 63 (V): CB 32.572 32.572 34.982 -2.410 RESID 63 (V): H 8.293 8.293 8.038 0.255 RESID 64 (T): N 118.495 118.495 117.522 0.973 RESID 64 (T): HA 4.350 4.350 5.102 -0.752 RESID 64 (T): CA 62.182 62.182 60.325 1.857 RESID 64 (T): CB 69.143 69.143 69.489 -0.346 RESID 64 (T): H 8.770 8.770 8.503 0.267 RESID 65 (D): HA 4.301 4.301 4.961 -0.660 RESID 65 (D): C 173.778 173.778 174.211 -0.433 RESID 65 (D): CA 54.287 54.287 53.009 1.278 RESID 65 (D): CB 44.018 44.018 43.774 0.244 RESID 66 (V): N 121.705 121.705 124.600 -2.895 RESID 66 (V): HA 4.863 4.863 5.001 -0.138 RESID 66 (V): C 176.234 176.234 175.118 1.116 RESID 66 (V): CA 60.597 60.597 59.972 0.625 RESID 66 (V): CB 34.120 34.120 33.669 0.451 RESID 66 (V): H 7.849 7.849 8.427 -0.578 RESID 67 (G): N 112.050 112.050 114.375 -2.325 RESID 67 (G): CA 45.618 45.618 44.847 0.771 RESID 67 (G): H 8.151 8.151 8.728 -0.577 RESID 68 (N): C 173.771 173.771 174.456 -0.685 RESID 68 (N): CA 53.062 53.062 52.856 0.206 RESID 68 (N): CB 39.832 39.832 39.627 0.205 RESID 69 (L): N 121.003 121.003 127.295 -6.292 RESID 69 (L): HA 4.537 4.537 4.667 -0.130 RESID 69 (L): C 174.751 174.751 174.943 -0.192 RESID 69 (L): CA 53.925 53.925 54.591 -0.666 RESID 69 (L): CB 47.313 47.313 45.860 1.453 RESID 69 (L): H 8.276 8.276 8.699 -0.423 RESID 70 (S): N 116.269 116.269 121.341 -5.072 RESID 70 (S): C 173.777 173.777 173.647 0.130 RESID 70 (S): CA 56.923 56.923 58.208 -1.285 RESID 70 (S): CB 63.219 63.219 62.988 0.231 RESID 70 (S): H 8.122 8.122 8.543 -0.421 RESID 71 (L): N 127.999 127.999 128.005 -0.006 RESID 71 (L): HA 4.756 4.756 4.633 0.123 RESID 71 (L): CA 52.165 52.165 52.063 0.102 RESID 71 (L): CB 44.179 44.179 41.211 2.968 RESID 71 (L): H 8.293 8.293 8.136 0.157 RESID 72 (P): HA 4.360 4.360 4.549 -0.189 RESID 72 (P): C 176.922 176.922 176.361 0.561 RESID 72 (P): CA 64.244 64.244 63.614 0.630 RESID 72 (P): CB 32.466 32.466 31.894 0.572 RESID 73 (D): N 115.106 115.106 117.499 -2.393 RESID 73 (D): HA 4.558 4.558 4.520 0.038 RESID 73 (D): C 175.809 175.809 176.340 -0.531 RESID 73 (D): CA 55.145 55.145 54.090 1.055 RESID 73 (D): CB 40.778 40.778 40.803 -0.025 RESID 73 (D): H 8.431 8.431 8.450 -0.019 RESID 74 (V): N 122.218 122.218 115.950 6.268 RESID 74 (V): HA 3.966 3.966 4.357 -0.391 RESID 74 (V): C 175.339 175.339 174.722 0.617 RESID 74 (V): CA 63.871 63.871 61.289 2.582 RESID 74 (V): CB 32.075 32.075 33.281 -1.206 RESID 74 (V): H 7.468 7.468 7.304 0.164 RESID 75 (A): N 128.630 128.630 124.496 4.134 RESID 75 (A): HA 4.425 4.425 4.500 -0.075 RESID 75 (A): C 176.404 176.404 176.415 -0.011 RESID 75 (A): CA 52.427 52.427 52.144 0.283 RESID 75 (A): CB 20.471 20.471 19.305 1.166 RESID 75 (A): H 8.581 8.581 8.433 0.148 RESID 76 (A): N 120.481 120.481 121.910 -1.429 RESID 76 (A): HA 4.657 4.657 4.484 0.173 RESID 76 (A): C 175.925 175.925 176.256 -0.331 RESID 76 (A): CA 50.995 50.995 51.901 -0.906 RESID 76 (A): CB 22.365 22.365 21.117 1.248 RESID 76 (A): H 7.438 7.438 7.450 -0.012 RESID 77 (T): N 121.464 121.464 117.476 3.988 RESID 77 (T): HA 4.734 4.734 4.254 0.480 RESID 77 (T): C 174.143 174.143 174.007 0.136 RESID 77 (T): CA 63.914 63.914 63.348 0.566 RESID 77 (T): CB 70.070 70.070 68.768 1.302 RESID 77 (T): H 8.390 8.390 8.494 -0.104 RESID 78 (T): N 123.538 123.538 125.620 -2.082 RESID 78 (T): HA 4.644 4.644 5.157 -0.513 RESID 78 (T): C 181.684 181.684 173.021 8.663 RESID 78 (T): CA 62.511 62.511 61.416 1.095 RESID 78 (T): CB 72.846 72.846 72.186 0.660 RESID 78 (T): H 8.355 8.355 8.490 -0.135 RESID 79 (V): N 126.455 126.455 127.519 -1.064 RESID 79 (V): HA 4.596 4.596 4.436 0.160 RESID 79 (V): C 173.702 173.702 174.361 -0.659 RESID 79 (V): CA 60.385 60.385 61.793 -1.408 RESID 79 (V): CB 33.089 33.089 32.629 0.460 RESID 79 (V): H 8.685 8.685 8.649 0.036 RESID 80 (Y): N 123.574 123.574 130.046 -6.472 RESID 80 (Y): HA 6.400 6.400 5.307 1.093 RESID 80 (Y): C 176.410 176.410 173.904 2.506 RESID 80 (Y): CA 56.608 56.608 55.524 1.084 RESID 80 (Y): CB 42.567 42.567 41.571 0.996 RESID 80 (Y): H 9.702 9.702 8.810 0.892 RESID 81 (Y): N 117.754 117.754 122.263 -4.509 RESID 81 (Y): HA 5.474 5.474 4.632 0.842 RESID 81 (Y): C 173.237 173.237 173.262 -0.025 RESID 81 (Y): CA 55.498 55.498 55.007 0.491 RESID 81 (Y): CB 42.249 42.249 40.353 1.896 RESID 81 (Y): H 8.221 8.221 7.758 0.463 RESID 82 (T): N 111.056 111.056 113.832 -2.776 RESID 82 (T): HA 4.724 4.724 4.524 0.200 RESID 82 (T): C 174.521 174.521 173.895 0.626 RESID 82 (T): CA 60.896 60.896 60.215 0.681 RESID 82 (T): CB 71.506 71.506 71.072 0.434 RESID 82 (T): H 8.245 8.245 8.091 0.154 RESID 83 (E): N 117.058 117.058 119.983 -2.925 RESID 83 (E): HA 4.477 4.477 4.467 0.010 RESID 83 (E): C 176.152 176.152 175.927 0.225 RESID 83 (E): CA 57.179 57.179 55.424 1.755 RESID 83 (E): CB 28.714 28.714 29.330 -0.616 RESID 83 (E): H 8.772 8.772 8.601 0.171 RESID 84 (V): N 123.039 123.039 121.667 1.372 RESID 84 (V): HA 3.894 3.894 3.954 -0.060 RESID 84 (V): C 177.170 177.170 176.455 0.715 RESID 84 (V): CA 63.678 63.678 63.521 0.157 RESID 84 (V): CB 32.474 32.474 31.981 0.493 RESID 84 (V): H 7.818 7.818 7.543 0.275 RESID 85 (E): N 129.351 129.351 127.421 1.930 RESID 85 (E): HA 3.892 3.892 3.976 -0.084 RESID 85 (E): CA 59.005 59.005 58.409 0.596 RESID 85 (E): CB 29.523 29.523 28.831 0.692 RESID 85 (E): H 8.796 8.796 9.089 -0.293 RESID 86 (G): C 176.321 176.321 175.256 1.065 RESID 86 (G): CA 45.876 45.876 44.943 0.933 RESID 87 (E): N 121.773 121.773 121.560 0.213 RESID 87 (E): HA 3.948 3.948 3.895 0.053 RESID 87 (E): C 178.276 178.276 177.503 0.773 RESID 87 (E): CA 61.762 61.762 59.473 2.289 RESID 87 (E): CB 30.096 30.096 29.808 0.288 RESID 87 (E): H 8.133 8.133 7.911 0.222 RESID 88 (R): N 121.466 121.466 117.329 4.137 RESID 88 (R): HA 3.362 3.362 3.158 0.204 RESID 88 (R): C 177.229 177.229 177.388 -0.159 RESID 88 (R): CA 59.493 59.493 58.204 1.289 RESID 88 (R): CB 29.059 29.059 28.800 0.259 RESID 88 (R): H 9.132 9.132 8.107 1.025 RESID 89 (A): N 119.527 119.527 121.966 -2.439 RESID 89 (A): HA 4.183 4.183 4.006 0.177 RESID 89 (A): C 181.949 181.949 179.131 2.818 RESID 89 (A): CA 55.282 55.282 55.152 0.130 RESID 89 (A): CB 18.128 18.128 18.049 0.079 RESID 89 (A): H 8.388 8.388 7.758 0.630 RESID 90 (T): N 115.279 115.279 113.428 1.851 RESID 90 (T): HA 4.146 4.146 3.871 0.275 RESID 90 (T): C 175.118 175.118 176.227 -1.109 RESID 90 (T): CA 66.607 66.607 65.486 1.121 RESID 90 (T): CB 68.971 68.971 68.333 0.638 RESID 90 (T): H 7.640 7.640 7.605 0.035 RESID 91 (A): N 124.784 124.784 122.114 2.670 RESID 91 (A): HA 3.769 3.769 4.032 -0.263 RESID 91 (A): C 178.546 178.546 179.111 -0.565 RESID 91 (A): CA 55.552 55.552 54.742 0.810 RESID 91 (A): CB 19.253 19.253 18.466 0.787 RESID 91 (A): H 9.095 9.095 7.483 1.612 RESID 92 (D): N 118.310 118.310 119.029 -0.719 RESID 92 (D): HA 4.417 4.417 4.356 0.061 RESID 92 (D): C 179.053 179.053 177.603 1.450 RESID 92 (D): CA 57.642 57.642 56.867 0.774 RESID 92 (D): CB 40.429 40.429 40.747 -0.318 RESID 92 (D): H 8.898 8.898 7.857 1.041 RESID 93 (A): N 122.980 122.980 120.978 2.002 RESID 93 (A): HA 4.274 4.274 4.171 0.103 RESID 93 (A): C 180.933 180.933 179.719 1.214 RESID 93 (A): CA 55.575 55.575 54.701 0.874 RESID 93 (A): CB 18.176 18.176 19.049 -0.873 RESID 93 (A): H 7.424 7.424 7.307 0.117 RESID 94 (V): N 123.968 123.968 118.719 5.249 RESID 94 (V): HA 2.944 2.944 3.788 -0.844 RESID 94 (V): C 178.269 178.269 178.251 0.018 RESID 94 (V): CA 66.399 66.399 65.672 0.727 RESID 94 (V): CB 30.703 30.703 31.448 -0.745 RESID 94 (V): H 8.808 8.808 7.959 0.849 RESID 95 (G): N 108.282 108.282 106.265 2.017 RESID 95 (G): C 176.440 176.440 175.449 0.991 RESID 95 (G): CA 47.919 47.919 47.412 0.507 RESID 95 (G): H 9.355 9.355 8.511 0.844 RESID 96 (R): N 120.852 120.852 118.249 2.603 RESID 96 (R): HA 4.203 4.203 4.301 -0.098 RESID 96 (R): C 179.101 179.101 177.785 1.316 RESID 96 (R): CA 59.210 59.210 57.903 1.307 RESID 96 (R): CB 30.534 30.534 30.483 0.051 RESID 96 (R): H 8.112 8.112 7.425 0.687 RESID 97 (T): N 117.170 117.170 115.043 2.127 RESID 97 (T): HA 3.986 3.986 4.113 -0.127 RESID 97 (T): C 175.451 175.451 175.859 -0.408 RESID 97 (T): CA 66.867 66.867 65.135 1.732 RESID 97 (T): CB 68.205 68.205 69.119 -0.914 RESID 97 (T): H 7.854 7.854 7.623 0.231 RESID 98 (L): N 115.294 115.294 120.627 -5.333 RESID 98 (L): HA 4.305 4.305 4.436 -0.131 RESID 98 (L): C 177.537 177.537 177.130 0.407 RESID 98 (L): CA 54.583 54.583 55.203 -0.620 RESID 98 (L): CB 43.373 43.373 43.194 0.179 RESID 98 (L): H 7.855 7.855 7.987 -0.132 RESID 99 (G): N 111.931 111.931 108.049 3.882 RESID 99 (G): C 173.997 173.997 173.869 0.128 RESID 99 (G): CA 46.993 46.993 45.222 1.771 RESID 99 (G): H 8.101 8.101 7.626 0.475 RESID 100 (A): N 121.739 121.739 122.491 -0.752 RESID 100 (A): HA 4.737 4.737 4.583 0.154 RESID 100 (A): C 175.351 175.351 175.323 0.028 RESID 100 (A): CA 50.406 50.406 50.638 -0.232 RESID 100 (A): CB 23.959 23.959 22.239 1.720 RESID 100 (A): H 8.033 8.033 8.030 0.003 RESID 101 (A): N 122.895 122.895 122.938 -0.043 RESID 101 (A): HA 4.209 4.209 4.463 -0.254 RESID 101 (A): C 175.179 175.179 176.622 -1.443 RESID 101 (A): CA 52.737 52.737 52.008 0.729 RESID 101 (A): CB 19.814 19.814 18.862 0.952 RESID 101 (A): H 7.782 7.782 8.263 -0.481 RESID 102 (V): N 120.035 120.035 125.460 -5.425 RESID 102 (V): HA 5.054 5.054 4.648 0.406 RESID 102 (V): C 176.587 176.587 176.003 0.584 RESID 102 (V): CA 60.988 60.988 62.443 -1.455 RESID 102 (V): CB 33.725 33.725 32.594 1.131 RESID 102 (V): H 7.872 7.872 8.477 -0.605 RESID 103 (E): N 126.469 126.469 127.290 -0.821 RESID 103 (E): HA 4.879 4.879 4.553 0.326 RESID 103 (E): C 174.343 174.343 174.460 -0.117 RESID 103 (E): CA 54.351 54.351 54.367 -0.016 RESID 103 (E): CB 35.595 35.595 33.374 2.221 RESID 103 (E): H 9.215 9.215 8.634 0.581 RESID 104 (L): N 123.109 123.109 120.591 2.518 RESID 104 (L): HA 3.591 3.591 3.425 0.166 RESID 104 (L): C 178.379 178.379 177.558 0.821 RESID 104 (L): CA 54.920 54.920 54.672 0.248 RESID 104 (L): CB 42.910 42.910 42.342 0.569 RESID 104 (L): H 8.273 8.273 8.405 -0.132 RESID 105 (R): N 119.790 119.790 118.420 1.370 RESID 105 (R): HA 4.261 4.261 4.367 -0.106 RESID 105 (R): C 177.043 177.043 176.553 0.490 RESID 105 (R): CA 59.310 59.310 56.863 2.447 RESID 105 (R): CB 32.077 32.077 29.009 3.068 RESID 105 (R): H 8.300 8.300 8.497 -0.197 RESID 106 (L): N 122.431 122.431 121.643 0.788 RESID 106 (L): HA 4.398 4.398 4.361 0.037 RESID 106 (L): CA 54.701 54.701 58.045 -3.344 RESID 106 (L): CB 42.469 42.469 39.857 2.612 RESID 106 (L): H 8.026 8.026 7.255 0.771 RESID 107 (P): HA 4.239 4.239 4.184 0.055 RESID 107 (P): C 179.627 179.627 178.127 1.500 RESID 107 (P): CA 65.898 65.898 65.181 0.717 RESID 107 (P): CB 31.519 31.519 30.535 0.984 RESID 108 (E): N 116.744 116.744 117.790 -1.046 RESID 108 (E): HA 4.098 4.098 4.049 0.049 RESID 108 (E): C 176.957 176.957 177.998 -1.041 RESID 108 (E): CA 59.584 59.584 59.129 0.455 RESID 108 (E): CB 29.157 29.157 29.150 0.007 RESID 108 (E): H 9.605 9.605 8.439 1.166 RESID 109 (L): N 116.575 116.575 120.147 -3.572 RESID 109 (L): HA 4.530 4.530 4.276 0.254 RESID 109 (L): C 177.894 177.894 178.211 -0.317 RESID 109 (L): CA 53.489 53.489 56.817 -3.328 RESID 109 (L): CB 42.241 42.241 42.443 -0.202 RESID 109 (L): H 7.630 7.630 7.613 0.017 RESID 110 (S): N 117.031 117.031 114.593 2.438 RESID 110 (S): HA 3.943 3.943 4.189 -0.246 RESID 110 (S): C 174.273 174.273 175.079 -0.806 RESID 110 (S): CA 59.543 59.543 60.984 -1.441 RESID 110 (S): CB 63.609 63.609 63.583 0.027 RESID 110 (S): H 7.757 7.757 7.832 -0.075 RESID 111 (D): N 117.804 117.804 118.714 -0.910 RESID 111 (D): HA 4.582 4.582 4.661 -0.079 RESID 111 (D): C 176.760 176.760 175.132 1.628 RESID 111 (D): CA 53.976 53.976 54.012 -0.036 RESID 111 (D): CB 40.183 40.183 43.116 -2.933 RESID 111 (D): H 8.315 8.315 7.870 0.445 RESID 112 (Q): N 119.300 119.300 118.026 1.274 RESID 112 (Q): HA 4.300 4.300 4.186 0.114 RESID 112 (Q): CA 55.014 55.014 55.884 -0.870 RESID 112 (Q): CB 26.568 26.568 27.076 -0.508 RESID 112 (Q): H 7.212 7.212 7.720 -0.508 RESID 114 (P): HA 4.527 4.527 4.452 0.075 RESID 114 (P): C 175.464 175.464 177.052 -1.588 RESID 114 (P): CA 64.069 64.069 63.349 0.721 RESID 114 (P): CB 32.447 32.447 31.748 0.699 RESID 115 (G): N 113.817 113.817 112.768 1.049 RESID 115 (G): C 173.552 173.552 173.528 0.024 RESID 115 (G): CA 43.953 43.953 45.677 -1.724 RESID 115 (G): H 8.443 8.443 8.369 0.074 RESID 116 (V): N 122.049 122.049 122.675 -0.626 RESID 116 (V): HA 4.131 4.131 4.562 -0.431 RESID 116 (V): C 174.533 174.533 175.091 -0.558 RESID 116 (V): CA 63.916 63.916 61.531 2.385 RESID 116 (V): CB 32.342 32.342 33.457 -1.115 RESID 116 (V): H 8.957 8.957 7.782 1.175 RESID 117 (I): N 126.102 126.102 122.117 3.985 RESID 117 (I): HA 4.939 4.939 5.189 -0.250 RESID 117 (I): C 174.181 174.181 174.282 -0.101 RESID 117 (I): CA 60.069 60.069 58.699 1.370 RESID 117 (I): CB 42.368 42.368 42.590 -0.222 RESID 117 (I): H 7.863 7.863 8.757 -0.894 RESID 118 (V): N 127.665 127.665 123.178 4.487 RESID 118 (V): HA 4.924 4.924 4.387 0.537 RESID 118 (V): C 175.224 175.224 175.079 0.145 RESID 118 (V): CA 60.580 60.580 60.686 -0.106 RESID 118 (V): CB 33.945 33.945 31.850 2.095 RESID 118 (V): H 9.348 9.348 8.215 1.133 RESID 119 (V): N 121.828 121.828 129.757 -7.929 RESID 119 (V): HA 5.563 5.563 5.099 0.464 RESID 119 (V): C 174.425 174.425 175.612 -1.187 RESID 119 (V): CA 58.691 58.691 61.352 -2.661 RESID 119 (V): CB 32.886 32.886 32.760 0.126 RESID 119 (V): H 9.096 9.096 8.879 0.217 RESID 120 (V): N 120.260 120.260 127.704 -7.444 RESID 120 (V): HA 4.818 4.818 4.545 0.273 RESID 120 (V): C 175.649 175.649 175.530 0.119 RESID 120 (V): CA 60.631 60.631 60.185 0.446 RESID 120 (V): CB 34.550 34.550 33.472 1.078 RESID 120 (V): H 8.809 8.809 8.604 0.205 RESID 121 (T): N 114.564 114.564 117.916 -3.352 RESID 121 (T): HA 4.428 4.428 4.489 -0.061 RESID 121 (T): C 173.833 173.833 173.767 0.066 RESID 121 (T): CA 60.834 60.834 61.094 -0.260 RESID 121 (T): CB 69.413 69.413 70.023 -0.610 RESID 121 (T): H 7.859 7.859 8.505 -0.646 N HA C CA CB H RESID 7 (E): -3.961 0.726 -0.160 -1.819 0.196 -0.326 RESID 8 (D): 3.547 0.047 0.991 0.073 -0.527 0.127 RESID 9 (D): 2.695 -0.027 ----- 0.768 -0.768 0.282 RESID 11 (S): ----- ----- 0.388 1.343 0.094 ----- RESID 12 (A): 1.614 -0.625 1.909 1.444 -0.824 -0.643 RESID 13 (I): 0.553 -0.409 ----- 0.442 -1.171 -0.416 RESID 14 (S): 4.147 ----- ----- ----- ----- -0.854 RESID 21 (A): ----- -0.231 0.911 -0.351 -0.265 ----- RESID 22 (A): 1.254 0.159 ----- -0.755 -1.260 -0.165 RESID 28 (V): ----- -0.133 0.251 -0.191 -0.832 ----- RESID 29 (K): -1.543 0.039 ----- 0.011 -0.359 -0.014 RESID 30 (P): ----- 0.029 0.507 -0.075 -0.228 ----- RESID 31 (A): 0.157 0.034 0.249 0.452 -0.321 0.127 RESID 32 (A): 0.507 -0.248 ----- 0.039 -0.623 -0.493 RESID 33 (P): ----- -0.091 0.367 -0.069 -0.802 ----- RESID 34 (R): -3.640 0.064 -0.522 -1.123 0.772 -0.233 RESID 35 (A): 2.680 -0.080 1.229 0.024 -0.758 0.194 RESID 36 (E): -2.892 -0.542 -0.201 1.719 -0.799 -0.108 RESID 37 (V): -1.022 -0.130 -0.866 -0.015 0.022 -0.268 RESID 38 (R): 1.218 -0.083 -0.769 0.687 1.746 -0.062 RESID 39 (V): -4.478 0.600 -1.240 -1.483 2.188 -0.490 RESID 40 (Y): -5.886 -0.262 -0.127 -0.521 3.122 0.999 RESID 41 (N): -1.613 -0.201 0.982 -0.087 -1.012 0.746 RESID 42 (I): -8.030 0.986 0.026 -2.548 -0.238 -0.070 RESID 43 (S): 4.533 0.209 ----- 0.649 1.062 0.387 RESID 44 (G): ----- ----- 1.564 0.265 ----- ----- RESID 45 (T): 0.229 -0.093 ----- 0.934 -0.098 0.299 RESID 47 (G): ----- ----- 0.120 0.400 ----- ----- RESID 48 (A): -2.325 0.032 ----- 1.012 -0.047 -0.606 RESID 49 (A): ----- 0.071 -0.318 -0.136 -0.032 ----- RESID 50 (A): 4.015 -0.030 0.307 1.837 -0.337 -0.225 RESID 51 (R): -2.039 -0.261 1.386 1.422 0.780 -0.038 RESID 52 (T): 5.863 0.084 -0.454 3.086 2.152 -0.003 RESID 53 (A): -0.186 -0.030 -0.141 1.373 0.333 1.385 RESID 54 (D): -0.888 0.069 0.716 0.423 -0.194 0.697 RESID 55 (R): 1.493 0.036 0.762 0.678 -0.027 0.098 RESID 56 (L): -1.730 0.178 1.051 -0.265 -0.646 0.682 RESID 57 (K): 3.021 0.228 2.727 0.945 -0.105 0.980 RESID 58 (A): 1.667 -0.110 -0.154 0.951 -0.641 0.276 RESID 59 (A): -1.620 0.144 -0.797 -0.821 -0.223 -0.423 RESID 60 (G): -1.355 ----- 1.260 0.740 ----- 0.154 RESID 61 (F): 0.327 -0.289 -1.836 1.630 -1.429 0.365 RESID 62 (T): 2.884 0.102 -1.468 4.098 -6.862 0.692 RESID 63 (V): 8.008 0.307 2.901 -1.743 -2.410 0.255 RESID 64 (T): 0.973 -0.752 ----- 1.857 -0.346 0.267 RESID 65 (D): ----- -0.660 -0.433 1.278 0.244 ----- RESID 66 (V): -2.895 -0.138 1.116 0.625 0.451 -0.578 RESID 67 (G): -2.325 ----- ----- 0.771 ----- -0.577 RESID 68 (N): ----- ----- -0.685 0.206 0.205 ----- RESID 69 (L): -6.292 -0.130 -0.192 -0.666 1.453 -0.423 RESID 70 (S): -5.072 ----- 0.130 -1.285 0.231 -0.421 RESID 71 (L): -0.006 0.123 ----- 0.102 2.968 0.157 RESID 72 (P): ----- -0.189 0.561 0.630 0.572 ----- RESID 73 (D): -2.393 0.038 -0.531 1.055 -0.025 -0.019 RESID 74 (V): 6.268 -0.391 0.617 2.582 -1.206 0.164 RESID 75 (A): 4.134 -0.075 -0.011 0.283 1.166 0.148 RESID 76 (A): -1.429 0.173 -0.331 -0.906 1.248 -0.012 RESID 77 (T): 3.988 0.480 0.136 0.566 1.302 -0.104 RESID 78 (T): -2.082 -0.513 8.663 1.095 0.660 -0.135 RESID 79 (V): -1.064 0.160 -0.659 -1.408 0.460 0.036 RESID 80 (Y): -6.472 1.093 2.506 1.084 0.996 0.892 RESID 81 (Y): -4.509 0.842 -0.025 0.491 1.896 0.463 RESID 82 (T): -2.776 0.200 0.626 0.681 0.434 0.154 RESID 83 (E): -2.925 0.010 0.225 1.755 -0.616 0.171 RESID 84 (V): 1.372 -0.060 0.715 0.157 0.493 0.275 RESID 85 (E): 1.930 -0.084 ----- 0.596 0.692 -0.293 RESID 86 (G): ----- ----- 1.065 0.933 ----- ----- RESID 87 (E): 0.213 0.053 0.773 2.289 0.288 0.222 RESID 88 (R): 4.137 0.204 -0.159 1.289 0.259 1.025 RESID 89 (A): -2.439 0.177 2.818 0.130 0.079 0.630 RESID 90 (T): 1.851 0.275 -1.109 1.121 0.638 0.035 RESID 91 (A): 2.670 -0.263 -0.565 0.810 0.787 1.612 RESID 92 (D): -0.719 0.061 1.450 0.774 -0.318 1.041 RESID 93 (A): 2.002 0.103 1.214 0.874 -0.873 0.117 RESID 94 (V): 5.249 -0.844 0.018 0.727 -0.745 0.849 RESID 95 (G): 2.017 ----- 0.991 0.507 ----- 0.844 RESID 96 (R): 2.603 -0.098 1.316 1.307 0.051 0.687 RESID 97 (T): 2.127 -0.127 -0.408 1.732 -0.914 0.231 RESID 98 (L): -5.333 -0.131 0.407 -0.620 0.179 -0.132 RESID 99 (G): 3.882 ----- 0.128 1.771 ----- 0.475 RESID 100 (A): -0.752 0.154 0.028 -0.232 1.720 0.003 RESID 101 (A): -0.043 -0.254 -1.443 0.729 0.952 -0.481 RESID 102 (V): -5.425 0.406 0.584 -1.455 1.131 -0.605 RESID 103 (E): -0.821 0.326 -0.117 -0.016 2.221 0.581 RESID 104 (L): 2.518 0.166 0.821 0.248 0.569 -0.132 RESID 105 (R): 1.370 -0.106 0.490 2.447 3.068 -0.197 RESID 106 (L): 0.788 0.037 ----- -3.344 2.612 0.771 RESID 107 (P): ----- 0.055 1.500 0.717 0.984 ----- RESID 108 (E): -1.046 0.049 -1.041 0.455 0.007 1.166 RESID 109 (L): -3.572 0.254 -0.317 -3.328 -0.202 0.017 RESID 110 (S): 2.438 -0.246 -0.806 -1.441 0.027 -0.075 RESID 111 (D): -0.910 -0.079 1.628 -0.036 -2.933 0.445 RESID 112 (Q): 1.274 0.114 ----- -0.870 -0.508 -0.508 RESID 114 (P): ----- 0.075 -1.588 0.721 0.699 ----- RESID 115 (G): 1.049 ----- 0.024 -1.724 ----- 0.074 RESID 116 (V): -0.626 -0.431 -0.558 2.385 -1.115 1.175 RESID 117 (I): 3.985 -0.250 -0.101 1.370 -0.222 -0.894 RESID 118 (V): 4.487 0.537 0.145 -0.106 2.095 1.133 RESID 119 (V): -7.929 0.464 -1.187 -2.661 0.126 0.217 RESID 120 (V): -7.444 0.273 0.119 0.446 1.078 0.205 RESID 121 (T): -3.352 -0.061 0.066 -0.260 -0.610 -0.646 DATA CS_STAT_INFO N RMS: 3.376 ppm Count: 87 Average Difference: 0.116 +/- 3.394 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 101 Average Difference: -0.032 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 87 Average Difference: -0.339 +/- 1.325 ppm DATA CS_STAT_INFO CA RMS: 1.287 ppm Count: 101 Average Difference: -0.344 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.318 ppm Count: 93 Average Difference: -0.141 +/- 1.318 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 87 Average Difference: -0.154 +/- 0.532 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 173.906 0.759 RESID 6 (S): CA 58.745 58.745 58.800 -0.055 RESID 6 (S): CB 63.870 63.870 63.068 0.802 RESID 7 (E): N 122.278 122.278 120.986 1.292 RESID 7 (E): HA 4.728 4.728 4.138 0.590 RESID 7 (E): C 176.279 176.279 177.405 -1.126 RESID 7 (E): CA 56.894 56.894 58.052 -1.158 RESID 7 (E): CB 30.209 30.209 29.865 0.344 RESID 7 (E): H 8.475 8.475 8.613 -0.138 RESID 8 (D): N 120.753 120.753 117.207 3.546 RESID 8 (D): HA 4.709 4.709 4.604 0.105 RESID 8 (D): C 176.070 176.070 175.389 0.681 RESID 8 (D): CA 54.366 54.366 54.355 0.012 RESID 8 (D): CB 41.459 41.459 41.797 -0.338 RESID 8 (D): H 8.206 8.206 7.795 0.411 RESID 9 (D): N 121.430 121.430 121.062 0.368 RESID 9 (D): HA 4.703 4.703 4.452 0.252 RESID 9 (D): CA 54.444 54.444 54.816 -0.372 RESID 9 (D): CB 41.220 41.220 40.674 0.546 RESID 9 (D): H 8.256 8.256 8.337 -0.081 RESID 11 (S): C 174.517 174.517 173.506 1.011 RESID 11 (S): CA 59.364 59.364 58.401 0.963 RESID 11 (S): CB 63.989 63.989 63.636 0.353 RESID 12 (A): N 125.500 125.500 128.158 -2.658 RESID 12 (A): HA 4.356 4.356 4.507 -0.151 RESID 12 (A): C 177.811 177.811 175.519 2.292 RESID 12 (A): CA 52.815 52.815 52.536 0.279 RESID 12 (A): CB 19.204 19.204 19.446 -0.242 RESID 12 (A): H 8.087 8.087 8.348 -0.261 RESID 13 (I): N 119.045 119.045 123.789 -4.744 RESID 13 (I): HA 4.193 4.193 4.402 -0.209 RESID 13 (I): CA 61.163 61.163 60.996 0.167 RESID 13 (I): CB 38.721 38.721 39.654 -0.933 RESID 13 (I): H 7.938 7.938 8.166 -0.228 RESID 14 (S): N 119.662 119.662 124.139 -4.477 RESID 14 (S): H 8.339 8.339 8.424 -0.085 RESID 21 (A): HA 4.286 4.286 4.553 -0.267 RESID 21 (A): C 177.013 177.013 176.998 0.015 RESID 21 (A): CA 51.585 51.585 51.771 -0.186 RESID 21 (A): CB 19.339 19.339 19.259 0.080 RESID 22 (A): N 124.579 124.579 128.071 -3.492 RESID 22 (A): HA 4.725 4.725 4.536 0.189 RESID 22 (A): CA 50.310 50.310 50.735 -0.425 RESID 22 (A): CB 18.232 18.232 18.654 -0.422 RESID 22 (A): H 8.182 8.182 8.575 -0.393 RESID 28 (V): HA 4.135 4.135 4.245 -0.110 RESID 28 (V): C 175.779 175.779 175.082 0.697 RESID 28 (V): CA 62.167 62.167 62.045 0.122 RESID 28 (V): CB 32.681 32.681 32.815 -0.134 RESID 29 (K): N 126.858 126.858 129.119 -2.261 RESID 29 (K): HA 4.712 4.712 4.677 0.035 RESID 29 (K): CA 54.135 54.135 53.658 0.477 RESID 29 (K): CB 32.646 32.646 32.522 0.124 RESID 29 (K): H 8.346 8.346 8.411 -0.065 RESID 30 (P): HA 4.402 4.402 4.461 -0.059 RESID 30 (P): C 176.435 176.435 176.354 0.081 RESID 30 (P): CA 62.776 62.776 62.827 -0.051 RESID 30 (P): CB 32.154 32.154 32.684 -0.530 RESID 31 (A): N 124.680 124.680 125.798 -1.118 RESID 31 (A): HA 4.347 4.347 4.417 -0.070 RESID 31 (A): C 176.860 176.860 177.304 -0.444 RESID 31 (A): CA 52.316 52.316 51.498 0.818 RESID 31 (A): CB 19.398 19.398 19.369 0.030 RESID 31 (A): H 8.324 8.324 8.352 -0.028 RESID 32 (A): N 125.011 125.011 128.716 -3.705 RESID 32 (A): HA 4.736 4.736 4.445 0.291 RESID 32 (A): CA 50.487 50.487 50.484 0.003 RESID 32 (A): CB 18.203 18.203 18.492 -0.289 RESID 32 (A): H 8.246 8.246 8.416 -0.170 RESID 33 (P): HA 4.466 4.466 4.583 -0.117 RESID 33 (P): C 176.834 176.834 175.644 1.190 RESID 33 (P): CA 62.825 62.825 62.713 0.112 RESID 33 (P): CB 31.995 31.995 32.747 -0.752 RESID 34 (R): N 121.170 121.170 121.271 -0.101 RESID 34 (R): HA 4.386 4.386 4.359 0.027 RESID 34 (R): C 175.853 175.853 175.203 0.650 RESID 34 (R): CA 55.912 55.912 56.588 -0.676 RESID 34 (R): CB 31.672 31.672 31.639 0.033 RESID 34 (R): H 8.349 8.349 8.376 -0.027 RESID 35 (A): N 124.878 124.878 124.987 -0.109 RESID 35 (A): HA 4.612 4.612 4.880 -0.268 RESID 35 (A): C 176.170 176.170 175.585 0.585 RESID 35 (A): CA 51.566 51.566 51.031 0.535 RESID 35 (A): CB 20.722 20.722 20.412 0.310 RESID 35 (A): H 8.008 8.008 7.809 0.199 RESID 36 (E): N 119.776 119.776 126.988 -7.212 RESID 36 (E): HA 4.431 4.431 4.786 -0.355 RESID 36 (E): C 174.618 174.618 175.076 -0.458 RESID 36 (E): CA 56.472 56.472 55.103 1.369 RESID 36 (E): CB 31.124 31.124 31.236 -0.112 RESID 36 (E): H 8.495 8.495 8.396 0.099 RESID 37 (V): N 119.808 119.808 127.072 -7.264 RESID 37 (V): HA 4.902 4.902 4.608 0.294 RESID 37 (V): C 174.285 174.285 174.971 -0.686 RESID 37 (V): CA 60.639 60.639 61.933 -1.294 RESID 37 (V): CB 34.612 34.612 32.703 1.909 RESID 37 (V): H 8.494 8.494 8.773 -0.279 RESID 38 (R): N 124.534 124.534 124.483 0.051 RESID 38 (R): HA 4.926 4.926 5.259 -0.333 RESID 38 (R): C 174.239 174.239 174.394 -0.155 RESID 38 (R): CA 55.092 55.092 54.503 0.589 RESID 38 (R): CB 34.190 34.190 33.890 0.300 RESID 38 (R): H 8.652 8.652 9.135 -0.483 RESID 39 (V): N 121.231 121.231 122.625 -1.394 RESID 39 (V): HA 4.798 4.798 4.707 0.091 RESID 39 (V): C 173.357 173.357 174.526 -1.169 RESID 39 (V): CA 60.638 60.638 60.853 -0.215 RESID 39 (V): CB 34.294 34.294 33.022 1.272 RESID 39 (V): H 7.934 7.934 8.483 -0.549 RESID 40 (Y): N 122.262 122.262 125.569 -3.307 RESID 40 (Y): HA 5.154 5.154 4.929 0.225 RESID 40 (Y): C 175.124 175.124 174.840 0.284 RESID 40 (Y): CA 55.540 55.540 56.446 -0.906 RESID 40 (Y): CB 42.223 42.223 40.834 1.389 RESID 40 (Y): H 9.343 9.343 9.225 0.118 RESID 41 (N): N 121.684 121.684 124.019 -2.335 RESID 41 (N): HA 5.032 5.032 5.239 -0.207 RESID 41 (N): C 176.301 176.301 175.518 0.783 RESID 41 (N): CA 52.635 52.635 54.157 -1.522 RESID 41 (N): CB 39.836 39.836 39.677 0.159 RESID 41 (N): H 9.287 9.287 8.524 0.763 RESID 42 (I): N 119.462 119.462 125.855 -6.393 RESID 42 (I): HA 5.450 5.450 4.261 1.189 RESID 42 (I): C 176.450 176.450 175.520 0.930 RESID 42 (I): CA 60.513 60.513 62.633 -2.120 RESID 42 (I): CB 38.597 38.597 39.084 -0.487 RESID 42 (I): H 8.541 8.541 8.403 0.138 RESID 43 (S): N 118.212 118.212 114.580 3.632 RESID 43 (S): HA 4.729 4.729 4.622 0.107 RESID 43 (S): CA 58.598 58.598 57.649 0.949 RESID 43 (S): CB 66.262 66.262 64.548 1.714 RESID 43 (S): H 8.142 8.142 7.379 0.763 RESID 44 (G): C 174.414 174.414 174.003 0.411 RESID 44 (G): CA 45.379 45.379 45.521 -0.142 RESID 45 (T): N 116.371 116.371 118.531 -2.160 RESID 45 (T): HA 4.384 4.384 4.334 0.050 RESID 45 (T): CA 61.814 61.814 62.501 -0.687 RESID 45 (T): CB 69.787 69.787 68.902 0.885 RESID 45 (T): H 8.298 8.298 8.216 0.082 RESID 47 (G): C 175.691 175.691 175.787 -0.096 RESID 47 (G): CA 46.191 46.191 47.056 -0.865 RESID 48 (A): N 121.957 121.957 124.102 -2.145 RESID 48 (A): HA 4.029 4.029 4.146 -0.117 RESID 48 (A): CA 55.402 55.402 54.509 0.893 RESID 48 (A): CB 18.492 18.492 18.276 0.216 RESID 48 (A): H 7.511 7.511 8.347 -0.836 RESID 49 (A): HA 3.984 3.984 3.953 0.031 RESID 49 (A): C 178.073 178.073 178.484 -0.411 RESID 49 (A): CA 54.861 54.861 54.581 0.280 RESID 49 (A): CB 18.689 18.689 18.676 0.013 RESID 50 (A): N 122.654 122.654 119.520 3.134 RESID 50 (A): HA 3.989 3.989 4.157 -0.168 RESID 50 (A): C 179.642 179.642 179.369 0.273 RESID 50 (A): CA 55.851 55.851 53.903 1.948 RESID 50 (A): CB 17.788 17.788 18.467 -0.679 RESID 50 (A): H 7.965 7.965 7.373 0.592 RESID 51 (R): N 116.659 116.659 117.483 -0.824 RESID 51 (R): HA 4.191 4.191 4.476 -0.285 RESID 51 (R): C 179.931 179.931 178.472 1.459 RESID 51 (R): CA 59.512 59.512 57.009 2.503 RESID 51 (R): CB 30.463 30.463 29.201 1.262 RESID 51 (R): H 7.982 7.982 7.965 0.017 RESID 52 (T): N 117.745 117.745 111.688 6.057 RESID 52 (T): HA 4.162 4.162 4.037 0.125 RESID 52 (T): C 175.626 175.626 175.910 -0.284 RESID 52 (T): CA 68.565 68.565 66.223 2.342 RESID 52 (T): CB 70.787 70.787 68.080 2.707 RESID 52 (T): H 7.661 7.661 7.685 -0.024 RESID 53 (A): N 123.939 123.939 124.809 -0.870 RESID 53 (A): HA 3.886 3.886 3.914 -0.028 RESID 53 (A): C 179.013 179.013 179.305 -0.292 RESID 53 (A): CA 56.197 56.197 54.869 1.328 RESID 53 (A): CB 18.717 18.717 18.534 0.183 RESID 53 (A): H 8.805 8.805 7.580 1.225 RESID 54 (D): N 118.351 118.351 118.756 -0.405 RESID 54 (D): HA 4.432 4.432 4.344 0.088 RESID 54 (D): C 179.376 179.376 178.643 0.733 RESID 54 (D): CA 58.007 58.007 57.593 0.414 RESID 54 (D): CB 40.242 40.242 40.372 -0.130 RESID 54 (D): H 8.327 8.327 7.871 0.456 RESID 55 (R): N 121.120 121.120 120.480 0.640 RESID 55 (R): HA 4.175 4.175 4.162 0.013 RESID 55 (R): C 179.550 179.550 178.832 0.718 RESID 55 (R): CA 59.285 59.285 58.463 0.822 RESID 55 (R): CB 30.320 30.320 29.882 0.438 RESID 55 (R): H 7.723 7.723 7.822 -0.099 RESID 56 (L): N 118.659 118.659 119.872 -1.213 RESID 56 (L): HA 4.332 4.332 4.291 0.041 RESID 56 (L): C 179.305 179.305 178.801 0.504 RESID 56 (L): CA 57.437 57.437 57.878 -0.441 RESID 56 (L): CB 41.287 41.287 41.237 0.050 RESID 56 (L): H 8.215 8.215 7.753 0.462 RESID 57 (K): N 122.713 122.713 121.170 1.543 RESID 57 (K): HA 4.513 4.513 4.090 0.423 RESID 57 (K): C 181.436 181.436 178.691 2.745 RESID 57 (K): CA 60.004 60.004 58.957 1.047 RESID 57 (K): CB 32.437 32.437 32.170 0.267 RESID 57 (K): H 8.914 8.914 8.067 0.847 RESID 58 (A): N 122.423 122.423 119.729 2.694 RESID 58 (A): HA 4.210 4.210 4.310 -0.100 RESID 58 (A): C 178.516 178.516 179.266 -0.750 RESID 58 (A): CA 55.069 55.069 54.031 1.038 RESID 58 (A): CB 17.909 17.909 18.421 -0.512 RESID 58 (A): H 8.026 8.026 7.782 0.244 RESID 59 (A): N 118.347 118.347 120.282 -1.935 RESID 59 (A): HA 4.486 4.486 4.356 0.130 RESID 59 (A): C 176.797 176.797 177.876 -1.079 RESID 59 (A): CA 51.758 51.758 52.343 -0.585 RESID 59 (A): CB 19.369 19.369 19.703 -0.334 RESID 59 (A): H 7.413 7.413 7.817 -0.404 RESID 60 (G): N 104.918 104.918 107.120 -2.202 RESID 60 (G): C 174.741 174.741 174.225 0.516 RESID 60 (G): CA 45.236 45.236 44.706 0.530 RESID 60 (G): H 7.694 7.694 7.680 0.014 RESID 61 (F): N 118.862 118.862 119.288 -0.426 RESID 61 (F): HA 4.495 4.495 4.590 -0.095 RESID 61 (F): C 175.204 175.204 176.868 -1.664 RESID 61 (F): CA 58.483 58.483 58.502 -0.018 RESID 61 (F): CB 39.163 39.163 39.584 -0.421 RESID 61 (F): H 7.879 7.879 8.211 -0.332 RESID 62 (T): N 121.319 121.319 116.265 5.054 RESID 62 (T): HA 4.303 4.303 4.107 0.196 RESID 62 (T): C 173.073 173.073 174.822 -1.749 RESID 62 (T): CA 69.389 69.389 65.531 3.858 RESID 62 (T): CB 62.478 62.478 69.363 -6.885 RESID 62 (T): H 9.493 9.493 8.672 0.821 RESID 63 (V): N 128.406 128.406 119.981 8.425 RESID 63 (V): HA 4.660 4.660 4.367 0.293 RESID 63 (V): C 177.267 177.267 174.067 3.200 RESID 63 (V): CA 60.099 60.099 61.572 -1.472 RESID 63 (V): CB 32.572 32.572 35.062 -2.490 RESID 63 (V): H 8.293 8.293 7.555 0.738 RESID 64 (T): N 118.495 118.495 116.119 2.376 RESID 64 (T): HA 4.350 4.350 5.154 -0.804 RESID 64 (T): CA 62.182 62.182 60.549 1.633 RESID 64 (T): CB 69.143 69.143 70.649 -1.506 RESID 64 (T): H 8.770 8.770 8.428 0.342 RESID 65 (D): HA 4.301 4.301 5.016 -0.715 RESID 65 (D): C 173.778 173.778 174.583 -0.805 RESID 65 (D): CA 54.287 54.287 52.682 1.605 RESID 65 (D): CB 44.018 44.018 44.335 -0.317 RESID 66 (V): N 121.705 121.705 116.716 4.989 RESID 66 (V): HA 4.863 4.863 4.953 -0.090 RESID 66 (V): C 176.234 176.234 174.862 1.372 RESID 66 (V): CA 60.597 60.597 59.307 1.290 RESID 66 (V): CB 34.120 34.120 35.631 -1.511 RESID 66 (V): H 7.849 7.849 8.231 -0.382 RESID 67 (G): N 112.050 112.050 108.262 3.788 RESID 67 (G): CA 45.618 45.618 45.272 0.346 RESID 67 (G): H 8.151 8.151 8.175 -0.024 RESID 68 (N): C 173.771 173.771 173.934 -0.163 RESID 68 (N): CA 53.062 53.062 52.888 0.174 RESID 68 (N): CB 39.832 39.832 41.015 -1.183 RESID 69 (L): N 121.003 121.003 123.967 -2.964 RESID 69 (L): HA 4.537 4.537 4.661 -0.124 RESID 69 (L): C 174.751 174.751 176.189 -1.438 RESID 69 (L): CA 53.925 53.925 54.367 -0.442 RESID 69 (L): CB 47.313 47.313 46.824 0.489 RESID 69 (L): H 8.276 8.276 8.535 -0.259 RESID 70 (S): N 116.269 116.269 119.025 -2.756 RESID 70 (S): C 173.777 173.777 173.984 -0.207 RESID 70 (S): CA 56.923 56.923 58.503 -1.580 RESID 70 (S): CB 63.219 63.219 62.631 0.588 RESID 70 (S): H 8.122 8.122 8.620 -0.498 RESID 71 (L): N 127.999 127.999 127.657 0.342 RESID 71 (L): HA 4.756 4.756 4.649 0.107 RESID 71 (L): CA 52.165 52.165 52.510 -0.345 RESID 71 (L): CB 44.179 44.179 42.078 2.101 RESID 71 (L): H 8.293 8.293 7.923 0.370 RESID 72 (P): HA 4.360 4.360 4.421 -0.061 RESID 72 (P): C 176.922 176.922 176.268 0.654 RESID 72 (P): CA 64.244 64.244 64.069 0.175 RESID 72 (P): CB 32.466 32.466 31.866 0.600 RESID 73 (D): N 115.106 115.106 116.148 -1.042 RESID 73 (D): HA 4.558 4.558 4.471 0.087 RESID 73 (D): C 175.809 175.809 175.699 0.110 RESID 73 (D): CA 55.145 55.145 54.470 0.675 RESID 73 (D): CB 40.778 40.778 41.170 -0.392 RESID 73 (D): H 8.431 8.431 8.345 0.086 RESID 74 (V): N 122.218 122.218 118.993 3.225 RESID 74 (V): HA 3.966 3.966 4.211 -0.245 RESID 74 (V): C 175.339 175.339 173.785 1.554 RESID 74 (V): CA 63.871 63.871 61.709 2.162 RESID 74 (V): CB 32.075 32.075 34.584 -2.509 RESID 74 (V): H 7.468 7.468 7.221 0.247 RESID 75 (A): N 128.630 128.630 129.063 -0.433 RESID 75 (A): HA 4.425 4.425 4.567 -0.142 RESID 75 (A): C 176.404 176.404 175.781 0.623 RESID 75 (A): CA 52.427 52.427 51.813 0.613 RESID 75 (A): CB 20.471 20.471 18.974 1.497 RESID 75 (A): H 8.581 8.581 8.282 0.299 RESID 76 (A): N 120.481 120.481 121.568 -1.087 RESID 76 (A): HA 4.657 4.657 4.649 0.008 RESID 76 (A): C 175.925 175.925 176.354 -0.429 RESID 76 (A): CA 50.995 50.995 51.553 -0.558 RESID 76 (A): CB 22.365 22.365 21.161 1.204 RESID 76 (A): H 7.438 7.438 7.528 -0.090 RESID 77 (T): N 121.464 121.464 117.303 4.161 RESID 77 (T): HA 4.734 4.734 4.691 0.043 RESID 77 (T): C 174.143 174.143 174.130 0.013 RESID 77 (T): CA 63.914 63.914 62.030 1.884 RESID 77 (T): CB 70.070 70.070 68.319 1.751 RESID 77 (T): H 8.390 8.390 8.476 -0.086 RESID 78 (T): N 123.538 123.538 124.233 -0.695 RESID 78 (T): HA 4.644 4.644 4.682 -0.038 RESID 78 (T): C 181.684 181.684 172.283 9.401 RESID 78 (T): CA 62.511 62.511 61.440 1.071 RESID 78 (T): CB 72.846 72.846 72.500 0.346 RESID 78 (T): H 8.355 8.355 8.617 -0.262 RESID 79 (V): N 126.455 126.455 124.478 1.977 RESID 79 (V): HA 4.596 4.596 4.106 0.490 RESID 79 (V): C 173.702 173.702 174.481 -0.779 RESID 79 (V): CA 60.385 60.385 62.211 -1.826 RESID 79 (V): CB 33.089 33.089 31.471 1.619 RESID 79 (V): H 8.685 8.685 8.752 -0.067 RESID 80 (Y): N 123.574 123.574 128.090 -4.516 RESID 80 (Y): HA 6.400 6.400 5.516 0.884 RESID 80 (Y): C 176.410 176.410 175.742 0.668 RESID 80 (Y): CA 56.608 56.608 56.109 0.499 RESID 80 (Y): CB 42.567 42.567 40.562 2.005 RESID 80 (Y): H 9.702 9.702 8.850 0.852 RESID 81 (Y): N 117.754 117.754 117.231 0.523 RESID 81 (Y): HA 5.474 5.474 5.235 0.239 RESID 81 (Y): C 173.237 173.237 174.635 -1.398 RESID 81 (Y): CA 55.498 55.498 55.109 0.389 RESID 81 (Y): CB 42.249 42.249 40.562 1.687 RESID 81 (Y): H 8.221 8.221 8.338 -0.117 RESID 82 (T): N 111.056 111.056 117.073 -6.017 RESID 82 (T): HA 4.724 4.724 4.497 0.227 RESID 82 (T): C 174.521 174.521 174.989 -0.468 RESID 82 (T): CA 60.896 60.896 60.976 -0.080 RESID 82 (T): CB 71.506 71.506 70.184 1.322 RESID 82 (T): H 8.245 8.245 7.991 0.254 RESID 83 (E): N 117.058 117.058 124.706 -7.648 RESID 83 (E): HA 4.477 4.477 4.384 0.093 RESID 83 (E): C 176.152 176.152 176.390 -0.238 RESID 83 (E): CA 57.179 57.179 55.849 1.330 RESID 83 (E): CB 28.714 28.714 28.569 0.145 RESID 83 (E): H 8.772 8.772 8.819 -0.047 RESID 84 (V): N 123.039 123.039 122.735 0.304 RESID 84 (V): HA 3.894 3.894 3.827 0.067 RESID 84 (V): C 177.170 177.170 175.636 1.534 RESID 84 (V): CA 63.678 63.678 63.727 -0.049 RESID 84 (V): CB 32.474 32.474 29.555 2.919 RESID 84 (V): H 7.818 7.818 7.923 -0.105 RESID 85 (E): N 129.351 129.351 124.350 5.001 RESID 85 (E): HA 3.892 3.892 4.019 -0.127 RESID 85 (E): CA 59.005 59.005 57.025 1.980 RESID 85 (E): CB 29.523 29.523 28.183 1.340 RESID 85 (E): H 8.796 8.796 8.795 0.001 RESID 86 (G): C 176.321 176.321 175.426 0.895 RESID 86 (G): CA 45.876 45.876 44.822 1.054 RESID 87 (E): N 121.773 121.773 120.955 0.818 RESID 87 (E): HA 3.948 3.948 3.914 0.034 RESID 87 (E): C 178.276 178.276 177.883 0.393 RESID 87 (E): CA 61.762 61.762 59.019 2.743 RESID 87 (E): CB 30.096 30.096 29.440 0.656 RESID 87 (E): H 8.133 8.133 8.283 -0.150 RESID 88 (R): N 121.466 121.466 118.198 3.268 RESID 88 (R): HA 3.362 3.362 3.476 -0.114 RESID 88 (R): C 177.229 177.229 177.539 -0.310 RESID 88 (R): CA 59.493 59.493 58.210 1.283 RESID 88 (R): CB 29.059 29.059 27.671 1.388 RESID 88 (R): H 9.132 9.132 8.198 0.934 RESID 89 (A): N 119.527 119.527 121.356 -1.829 RESID 89 (A): HA 4.183 4.183 4.017 0.166 RESID 89 (A): C 181.949 181.949 179.394 2.555 RESID 89 (A): CA 55.282 55.282 55.095 0.187 RESID 89 (A): CB 18.128 18.128 17.819 0.309 RESID 89 (A): H 8.388 8.388 7.646 0.742 RESID 90 (T): N 115.279 115.279 113.303 1.976 RESID 90 (T): HA 4.146 4.146 3.983 0.163 RESID 90 (T): C 175.118 175.118 176.316 -1.198 RESID 90 (T): CA 66.607 66.607 64.509 2.098 RESID 90 (T): CB 68.971 68.971 68.376 0.595 RESID 90 (T): H 7.640 7.640 7.588 0.052 RESID 91 (A): N 124.784 124.784 123.217 1.567 RESID 91 (A): HA 3.769 3.769 3.954 -0.185 RESID 91 (A): C 178.546 178.546 178.796 -0.250 RESID 91 (A): CA 55.552 55.552 55.122 0.430 RESID 91 (A): CB 19.253 19.253 18.342 0.911 RESID 91 (A): H 9.095 9.095 7.848 1.247 RESID 92 (D): N 118.310 118.310 119.505 -1.195 RESID 92 (D): HA 4.417 4.417 4.256 0.161 RESID 92 (D): C 179.053 179.053 178.085 0.968 RESID 92 (D): CA 57.642 57.642 57.525 0.117 RESID 92 (D): CB 40.429 40.429 40.680 -0.251 RESID 92 (D): H 8.898 8.898 8.075 0.823 RESID 93 (A): N 122.980 122.980 121.532 1.448 RESID 93 (A): HA 4.274 4.274 3.975 0.299 RESID 93 (A): C 180.933 180.933 179.409 1.524 RESID 93 (A): CA 55.575 55.575 54.967 0.608 RESID 93 (A): CB 18.176 18.176 18.552 -0.376 RESID 93 (A): H 7.424 7.424 7.284 0.140 RESID 94 (V): N 123.968 123.968 118.346 5.622 RESID 94 (V): HA 2.944 2.944 3.583 -0.639 RESID 94 (V): C 178.269 178.269 178.213 0.056 RESID 94 (V): CA 66.399 66.399 66.684 -0.285 RESID 94 (V): CB 30.703 30.703 31.420 -0.717 RESID 94 (V): H 8.808 8.808 7.416 1.392 RESID 95 (G): N 108.282 108.282 105.669 2.613 RESID 95 (G): C 176.440 176.440 175.786 0.654 RESID 95 (G): CA 47.919 47.919 46.884 1.035 RESID 95 (G): H 9.355 9.355 8.163 1.192 RESID 96 (R): N 120.852 120.852 120.766 0.086 RESID 96 (R): HA 4.203 4.203 4.103 0.100 RESID 96 (R): C 179.101 179.101 178.121 0.980 RESID 96 (R): CA 59.210 59.210 59.103 0.107 RESID 96 (R): CB 30.534 30.534 30.309 0.225 RESID 96 (R): H 8.112 8.112 7.752 0.360 RESID 97 (T): N 117.170 117.170 114.508 2.662 RESID 97 (T): HA 3.986 3.986 4.147 -0.161 RESID 97 (T): C 175.451 175.451 175.921 -0.470 RESID 97 (T): CA 66.867 66.867 65.153 1.714 RESID 97 (T): CB 68.205 68.205 68.974 -0.769 RESID 97 (T): H 7.854 7.854 7.629 0.225 RESID 98 (L): N 115.294 115.294 120.763 -5.469 RESID 98 (L): HA 4.305 4.305 4.425 -0.120 RESID 98 (L): C 177.537 177.537 177.339 0.198 RESID 98 (L): CA 54.583 54.583 55.910 -1.327 RESID 98 (L): CB 43.373 43.373 42.771 0.602 RESID 98 (L): H 7.855 7.855 7.995 -0.140 RESID 99 (G): N 111.931 111.931 108.143 3.788 RESID 99 (G): C 173.997 173.997 173.541 0.456 RESID 99 (G): CA 46.993 46.993 45.367 1.626 RESID 99 (G): H 8.101 8.101 7.745 0.356 RESID 100 (A): N 121.739 121.739 121.381 0.358 RESID 100 (A): HA 4.737 4.737 4.612 0.125 RESID 100 (A): C 175.351 175.351 175.270 0.081 RESID 100 (A): CA 50.406 50.406 50.777 -0.371 RESID 100 (A): CB 23.959 23.959 21.951 2.008 RESID 100 (A): H 8.033 8.033 7.731 0.302 RESID 101 (A): N 122.895 122.895 122.002 0.893 RESID 101 (A): HA 4.209 4.209 4.539 -0.330 RESID 101 (A): C 175.179 175.179 176.174 -0.995 RESID 101 (A): CA 52.737 52.737 51.868 0.869 RESID 101 (A): CB 19.814 19.814 19.454 0.360 RESID 101 (A): H 7.782 7.782 8.695 -0.913 RESID 102 (V): N 120.035 120.035 118.139 1.896 RESID 102 (V): HA 5.054 5.054 5.253 -0.199 RESID 102 (V): C 176.587 176.587 175.521 1.066 RESID 102 (V): CA 60.988 60.988 60.499 0.488 RESID 102 (V): CB 33.725 33.725 33.401 0.324 RESID 102 (V): H 7.872 7.872 8.248 -0.376 RESID 103 (E): N 126.469 126.469 124.586 1.883 RESID 103 (E): HA 4.879 4.879 4.533 0.346 RESID 103 (E): C 174.343 174.343 174.141 0.202 RESID 103 (E): CA 54.351 54.351 54.230 0.121 RESID 103 (E): CB 35.595 35.595 34.225 1.370 RESID 103 (E): H 9.215 9.215 8.627 0.588 RESID 104 (L): N 123.109 123.109 121.797 1.312 RESID 104 (L): HA 3.591 3.591 3.708 -0.117 RESID 104 (L): C 178.379 178.379 177.362 1.017 RESID 104 (L): CA 54.920 54.920 55.452 -0.532 RESID 104 (L): CB 42.910 42.910 43.130 -0.220 RESID 104 (L): H 8.273 8.273 8.296 -0.023 RESID 105 (R): N 119.790 119.790 121.905 -2.115 RESID 105 (R): HA 4.261 4.261 3.969 0.292 RESID 105 (R): C 177.043 177.043 175.842 1.201 RESID 105 (R): CA 59.310 59.310 57.981 1.329 RESID 105 (R): CB 32.077 32.077 30.098 1.979 RESID 105 (R): H 8.300 8.300 8.155 0.145 RESID 106 (L): N 122.431 122.431 114.227 8.204 RESID 106 (L): HA 4.398 4.398 4.027 0.371 RESID 106 (L): CA 54.701 54.701 54.317 0.384 RESID 106 (L): CB 42.469 42.469 40.760 1.709 RESID 106 (L): H 8.026 8.026 7.750 0.276 RESID 107 (P): HA 4.239 4.239 4.223 0.016 RESID 107 (P): C 179.627 179.627 177.225 2.402 RESID 107 (P): CA 65.898 65.898 65.350 0.548 RESID 107 (P): CB 31.519 31.519 31.745 -0.227 RESID 108 (E): N 116.744 116.744 117.219 -0.475 RESID 108 (E): HA 4.098 4.098 4.125 -0.027 RESID 108 (E): C 176.957 176.957 178.869 -1.912 RESID 108 (E): CA 59.584 59.584 58.496 1.088 RESID 108 (E): CB 29.157 29.157 29.278 -0.121 RESID 108 (E): H 9.605 9.605 8.220 1.385 RESID 109 (L): N 116.575 116.575 118.871 -2.296 RESID 109 (L): HA 4.530 4.530 4.195 0.335 RESID 109 (L): C 177.894 177.894 178.844 -0.950 RESID 109 (L): CA 53.489 53.489 55.836 -2.347 RESID 109 (L): CB 42.241 42.241 40.557 1.684 RESID 109 (L): H 7.630 7.630 7.494 0.136 RESID 110 (S): N 117.031 117.031 113.544 3.487 RESID 110 (S): HA 3.943 3.943 4.274 -0.331 RESID 110 (S): C 174.273 174.273 174.957 -0.684 RESID 110 (S): CA 59.543 59.543 60.062 -0.519 RESID 110 (S): CB 63.609 63.609 63.165 0.444 RESID 110 (S): H 7.757 7.757 7.783 -0.026 RESID 111 (D): N 117.804 117.804 119.798 -1.994 RESID 111 (D): HA 4.582 4.582 4.605 -0.023 RESID 111 (D): C 176.760 176.760 175.940 0.820 RESID 111 (D): CA 53.976 53.976 55.415 -1.439 RESID 111 (D): CB 40.183 40.183 41.653 -1.470 RESID 111 (D): H 8.315 8.315 7.678 0.637 RESID 112 (Q): N 119.300 119.300 119.000 0.300 RESID 112 (Q): HA 4.300 4.300 4.479 -0.179 RESID 112 (Q): CA 55.014 55.014 53.268 1.746 RESID 112 (Q): CB 26.568 26.568 27.424 -0.856 RESID 112 (Q): H 7.212 7.212 7.219 -0.007 RESID 114 (P): HA 4.527 4.527 4.205 0.322 RESID 114 (P): C 175.464 175.464 176.583 -1.119 RESID 114 (P): CA 64.069 64.069 62.812 1.257 RESID 114 (P): CB 32.447 32.447 33.125 -0.678 RESID 115 (G): N 113.817 113.817 106.158 7.659 RESID 115 (G): C 173.552 173.552 173.588 -0.036 RESID 115 (G): CA 43.953 43.953 44.497 -0.544 RESID 115 (G): H 8.443 8.443 7.975 0.468 RESID 116 (V): N 122.049 122.049 123.414 -1.365 RESID 116 (V): HA 4.131 4.131 4.540 -0.409 RESID 116 (V): C 174.533 174.533 175.808 -1.275 RESID 116 (V): CA 63.916 63.916 63.532 0.384 RESID 116 (V): CB 32.342 32.342 31.697 0.645 RESID 116 (V): H 8.957 8.957 8.251 0.706 RESID 117 (I): N 126.102 126.102 126.396 -0.294 RESID 117 (I): HA 4.939 4.939 5.307 -0.368 RESID 117 (I): C 174.181 174.181 174.520 -0.339 RESID 117 (I): CA 60.069 60.069 58.048 2.021 RESID 117 (I): CB 42.368 42.368 38.288 4.080 RESID 117 (I): H 7.863 7.863 8.764 -0.901 RESID 118 (V): N 127.665 127.665 129.200 -1.535 RESID 118 (V): HA 4.924 4.924 4.583 0.341 RESID 118 (V): C 175.224 175.224 174.061 1.163 RESID 118 (V): CA 60.580 60.580 60.683 -0.103 RESID 118 (V): CB 33.945 33.945 32.850 1.095 RESID 118 (V): H 9.348 9.348 8.685 0.663 RESID 119 (V): N 121.828 121.828 130.722 -8.894 RESID 119 (V): HA 5.563 5.563 5.356 0.207 RESID 119 (V): C 174.425 174.425 173.864 0.561 RESID 119 (V): CA 58.691 58.691 59.718 -1.027 RESID 119 (V): CB 32.886 32.886 33.601 -0.715 RESID 119 (V): H 9.096 9.096 8.644 0.452 RESID 120 (V): N 120.260 120.260 128.977 -8.717 RESID 120 (V): HA 4.818 4.818 4.448 0.370 RESID 120 (V): C 175.649 175.649 175.097 0.552 RESID 120 (V): CA 60.631 60.631 60.391 0.240 RESID 120 (V): CB 34.550 34.550 33.860 0.690 RESID 120 (V): H 8.809 8.809 8.372 0.437 RESID 121 (T): N 114.564 114.564 121.933 -7.369 RESID 121 (T): HA 4.428 4.428 4.599 -0.171 RESID 121 (T): C 173.833 173.833 173.042 0.791 RESID 121 (T): CA 60.834 60.834 59.773 1.061 RESID 121 (T): CB 69.413 69.413 70.800 -1.387 RESID 121 (T): H 7.859 7.859 8.412 -0.553 N HA C CA CB H RESID 7 (E): 1.292 0.590 -1.126 -1.158 0.344 -0.138 RESID 8 (D): 3.546 0.105 0.681 0.012 -0.338 0.411 RESID 9 (D): 0.368 0.252 ----- -0.372 0.546 -0.081 RESID 11 (S): ----- ----- 1.011 0.963 0.353 ----- RESID 12 (A): -2.658 -0.151 2.292 0.279 -0.242 -0.261 RESID 13 (I): -4.744 -0.209 ----- 0.167 -0.933 -0.228 RESID 14 (S): -4.477 ----- ----- ----- ----- -0.085 RESID 21 (A): ----- -0.267 0.015 -0.186 0.080 ----- RESID 22 (A): -3.492 0.189 ----- -0.425 -0.422 -0.393 RESID 28 (V): ----- -0.110 0.697 0.122 -0.134 ----- RESID 29 (K): -2.261 0.035 ----- 0.477 0.124 -0.065 RESID 30 (P): ----- -0.059 0.081 -0.051 -0.530 ----- RESID 31 (A): -1.118 -0.070 -0.444 0.818 0.030 -0.028 RESID 32 (A): -3.705 0.291 ----- 0.003 -0.289 -0.170 RESID 33 (P): ----- -0.117 1.190 0.112 -0.752 ----- RESID 34 (R): -0.101 0.027 0.650 -0.676 0.033 -0.027 RESID 35 (A): -0.109 -0.268 0.585 0.535 0.310 0.199 RESID 36 (E): -7.212 -0.355 -0.458 1.369 -0.112 0.099 RESID 37 (V): -7.264 0.294 -0.686 -1.294 1.909 -0.279 RESID 38 (R): 0.051 -0.333 -0.155 0.589 0.300 -0.483 RESID 39 (V): -1.394 0.091 -1.169 -0.215 1.272 -0.549 RESID 40 (Y): -3.307 0.225 0.284 -0.906 1.389 0.118 RESID 41 (N): -2.335 -0.207 0.783 -1.522 0.159 0.763 RESID 42 (I): -6.393 1.189 0.930 -2.120 -0.487 0.138 RESID 43 (S): 3.632 0.107 ----- 0.949 1.714 0.763 RESID 44 (G): ----- ----- 0.411 -0.142 ----- ----- RESID 45 (T): -2.160 0.050 ----- -0.687 0.885 0.082 RESID 47 (G): ----- ----- -0.096 -0.865 ----- ----- RESID 48 (A): -2.145 -0.117 ----- 0.893 0.216 -0.836 RESID 49 (A): ----- 0.031 -0.411 0.280 0.013 ----- RESID 50 (A): 3.134 -0.168 0.273 1.948 -0.679 0.592 RESID 51 (R): -0.824 -0.285 1.459 2.503 1.262 0.017 RESID 52 (T): 6.057 0.125 -0.284 2.342 2.707 -0.024 RESID 53 (A): -0.870 -0.028 -0.292 1.328 0.183 1.225 RESID 54 (D): -0.405 0.088 0.733 0.414 -0.130 0.456 RESID 55 (R): 0.640 0.013 0.718 0.822 0.438 -0.099 RESID 56 (L): -1.213 0.041 0.504 -0.441 0.050 0.462 RESID 57 (K): 1.543 0.423 2.745 1.047 0.267 0.847 RESID 58 (A): 2.694 -0.100 -0.750 1.038 -0.512 0.244 RESID 59 (A): -1.935 0.130 -1.079 -0.585 -0.334 -0.404 RESID 60 (G): -2.202 ----- 0.516 0.530 ----- 0.014 RESID 61 (F): -0.426 -0.095 -1.664 -0.018 -0.421 -0.332 RESID 62 (T): 5.054 0.196 -1.749 3.858 -6.885 0.821 RESID 63 (V): 8.425 0.293 3.200 -1.472 -2.490 0.738 RESID 64 (T): 2.376 -0.804 ----- 1.633 -1.506 0.342 RESID 65 (D): ----- -0.715 -0.805 1.605 -0.317 ----- RESID 66 (V): 4.989 -0.090 1.372 1.290 -1.511 -0.382 RESID 67 (G): 3.788 ----- ----- 0.346 ----- -0.024 RESID 68 (N): ----- ----- -0.163 0.174 -1.183 ----- RESID 69 (L): -2.964 -0.124 -1.438 -0.442 0.489 -0.259 RESID 70 (S): -2.756 ----- -0.207 -1.580 0.588 -0.498 RESID 71 (L): 0.342 0.107 ----- -0.345 2.101 0.370 RESID 72 (P): ----- -0.061 0.654 0.175 0.600 ----- RESID 73 (D): -1.042 0.087 0.110 0.675 -0.392 0.086 RESID 74 (V): 3.225 -0.245 1.554 2.162 -2.509 0.247 RESID 75 (A): -0.433 -0.142 0.623 0.613 1.497 0.299 RESID 76 (A): -1.087 0.008 -0.429 -0.558 1.204 -0.090 RESID 77 (T): 4.161 0.043 0.013 1.884 1.751 -0.086 RESID 78 (T): -0.695 -0.038 9.401 1.071 0.346 -0.262 RESID 79 (V): 1.977 0.490 -0.779 -1.826 1.619 -0.067 RESID 80 (Y): -4.516 0.884 0.668 0.499 2.005 0.852 RESID 81 (Y): 0.523 0.239 -1.398 0.389 1.687 -0.117 RESID 82 (T): -6.017 0.227 -0.468 -0.080 1.322 0.254 RESID 83 (E): -7.648 0.093 -0.238 1.330 0.145 -0.047 RESID 84 (V): 0.304 0.067 1.534 -0.049 2.919 -0.105 RESID 85 (E): 5.001 -0.127 ----- 1.980 1.340 0.001 RESID 86 (G): ----- ----- 0.895 1.054 ----- ----- RESID 87 (E): 0.818 0.034 0.393 2.743 0.656 -0.150 RESID 88 (R): 3.268 -0.114 -0.310 1.283 1.388 0.934 RESID 89 (A): -1.829 0.166 2.555 0.187 0.309 0.742 RESID 90 (T): 1.976 0.163 -1.198 2.098 0.595 0.052 RESID 91 (A): 1.567 -0.185 -0.250 0.430 0.911 1.247 RESID 92 (D): -1.195 0.161 0.968 0.117 -0.251 0.823 RESID 93 (A): 1.448 0.299 1.524 0.608 -0.376 0.140 RESID 94 (V): 5.622 -0.639 0.056 -0.285 -0.717 1.392 RESID 95 (G): 2.613 ----- 0.654 1.035 ----- 1.192 RESID 96 (R): 0.086 0.100 0.980 0.107 0.225 0.360 RESID 97 (T): 2.662 -0.161 -0.470 1.714 -0.769 0.225 RESID 98 (L): -5.469 -0.120 0.198 -1.327 0.602 -0.140 RESID 99 (G): 3.788 ----- 0.456 1.626 ----- 0.356 RESID 100 (A): 0.358 0.125 0.081 -0.371 2.008 0.302 RESID 101 (A): 0.893 -0.330 -0.995 0.869 0.360 -0.913 RESID 102 (V): 1.896 -0.199 1.066 0.488 0.324 -0.376 RESID 103 (E): 1.883 0.346 0.202 0.121 1.370 0.588 RESID 104 (L): 1.312 -0.117 1.017 -0.532 -0.220 -0.023 RESID 105 (R): -2.115 0.292 1.201 1.329 1.979 0.145 RESID 106 (L): 8.204 0.371 ----- 0.384 1.709 0.276 RESID 107 (P): ----- 0.016 2.402 0.548 -0.227 ----- RESID 108 (E): -0.475 -0.027 -1.912 1.088 -0.121 1.385 RESID 109 (L): -2.296 0.335 -0.950 -2.347 1.684 0.136 RESID 110 (S): 3.487 -0.331 -0.684 -0.519 0.444 -0.026 RESID 111 (D): -1.994 -0.023 0.820 -1.439 -1.470 0.637 RESID 112 (Q): 0.300 -0.179 ----- 1.746 -0.856 -0.007 RESID 114 (P): ----- 0.322 -1.119 1.257 -0.678 ----- RESID 115 (G): 7.659 ----- -0.036 -0.544 ----- 0.468 RESID 116 (V): -1.365 -0.409 -1.275 0.384 0.645 0.706 RESID 117 (I): -0.294 -0.368 -0.339 2.021 4.080 -0.901 RESID 118 (V): -1.535 0.341 1.163 -0.103 1.095 0.663 RESID 119 (V): -8.894 0.207 0.561 -1.027 -0.715 0.452 RESID 120 (V): -8.717 0.370 0.552 0.240 0.690 0.437 RESID 121 (T): -7.369 -0.171 0.791 1.061 -1.387 -0.553 DATA CS_STAT_INFO N RMS: 3.674 ppm Count: 87 Average Difference: 0.236 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 101 Average Difference: -0.046 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.449 ppm Count: 87 Average Difference: -0.335 +/- 1.418 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 101 Average Difference: -0.368 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.356 ppm Count: 93 Average Difference: -0.271 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 87 Average Difference: -0.168 +/- 0.493 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.103 -0.438 RESID 6 (S): CA 58.745 58.745 58.162 0.583 RESID 6 (S): CB 63.870 63.870 64.170 -0.300 RESID 7 (E): N 122.278 122.278 123.119 -0.841 RESID 7 (E): HA 4.728 4.728 4.037 0.691 RESID 7 (E): C 176.279 176.279 177.178 -0.899 RESID 7 (E): CA 56.894 56.894 58.111 -1.217 RESID 7 (E): CB 30.209 30.209 29.689 0.520 RESID 7 (E): H 8.475 8.475 8.775 -0.300 RESID 8 (D): N 120.753 120.753 119.442 1.311 RESID 8 (D): HA 4.709 4.709 4.508 0.201 RESID 8 (D): C 176.070 176.070 176.381 -0.311 RESID 8 (D): CA 54.366 54.366 54.972 -0.606 RESID 8 (D): CB 41.459 41.459 40.826 0.633 RESID 8 (D): H 8.206 8.206 8.055 0.151 RESID 9 (D): N 121.430 121.430 118.625 2.805 RESID 9 (D): HA 4.703 4.703 4.449 0.254 RESID 9 (D): CA 54.444 54.444 54.515 -0.071 RESID 9 (D): CB 41.220 41.220 41.521 -0.301 RESID 9 (D): H 8.256 8.256 8.167 0.089 RESID 11 (S): C 174.517 174.517 173.982 0.535 RESID 11 (S): CA 59.364 59.364 58.757 0.607 RESID 11 (S): CB 63.989 63.989 63.309 0.680 RESID 12 (A): N 125.500 125.500 130.578 -5.078 RESID 12 (A): HA 4.356 4.356 4.722 -0.366 RESID 12 (A): C 177.811 177.811 175.899 1.912 RESID 12 (A): CA 52.815 52.815 52.106 0.709 RESID 12 (A): CB 19.204 19.204 20.209 -1.005 RESID 12 (A): H 8.087 8.087 8.467 -0.380 RESID 13 (I): N 119.045 119.045 119.502 -0.457 RESID 13 (I): HA 4.193 4.193 4.769 -0.576 RESID 13 (I): CA 61.163 61.163 59.981 1.182 RESID 13 (I): CB 38.721 38.721 40.142 -1.421 RESID 13 (I): H 7.938 7.938 8.230 -0.292 RESID 14 (S): N 119.662 119.662 118.649 1.013 RESID 14 (S): H 8.339 8.339 8.916 -0.577 RESID 21 (A): HA 4.286 4.286 5.090 -0.804 RESID 21 (A): C 177.013 177.013 175.323 1.690 RESID 21 (A): CA 51.585 51.585 51.505 0.080 RESID 21 (A): CB 19.339 19.339 21.140 -1.800 RESID 22 (A): N 124.579 124.579 125.055 -0.476 RESID 22 (A): HA 4.725 4.725 4.642 0.083 RESID 22 (A): CA 50.310 50.310 50.734 -0.424 RESID 22 (A): CB 18.232 18.232 19.208 -0.976 RESID 22 (A): H 8.182 8.182 8.224 -0.042 RESID 28 (V): HA 4.135 4.135 4.282 -0.147 RESID 28 (V): C 175.779 175.779 175.573 0.206 RESID 28 (V): CA 62.167 62.167 62.350 -0.183 RESID 28 (V): CB 32.681 32.681 32.775 -0.094 RESID 29 (K): N 126.858 126.858 126.158 0.700 RESID 29 (K): HA 4.712 4.712 4.773 -0.061 RESID 29 (K): CA 54.135 54.135 54.080 0.055 RESID 29 (K): CB 32.646 32.646 32.978 -0.333 RESID 29 (K): H 8.346 8.346 8.416 -0.070 RESID 30 (P): HA 4.402 4.402 4.437 -0.035 RESID 30 (P): C 176.435 176.435 176.003 0.432 RESID 30 (P): CA 62.776 62.776 62.655 0.121 RESID 30 (P): CB 32.154 32.154 32.227 -0.073 RESID 31 (A): N 124.680 124.680 123.004 1.676 RESID 31 (A): HA 4.347 4.347 4.265 0.082 RESID 31 (A): C 176.860 176.860 176.872 -0.012 RESID 31 (A): CA 52.316 52.316 51.818 0.498 RESID 31 (A): CB 19.398 19.398 19.224 0.174 RESID 31 (A): H 8.324 8.324 8.168 0.157 RESID 32 (A): N 125.011 125.011 123.603 1.408 RESID 32 (A): HA 4.736 4.736 4.588 0.148 RESID 32 (A): CA 50.487 50.487 50.950 -0.463 RESID 32 (A): CB 18.203 18.203 18.085 0.118 RESID 32 (A): H 8.246 8.246 8.204 0.042 RESID 33 (P): HA 4.466 4.466 4.419 0.047 RESID 33 (P): C 176.834 176.834 176.284 0.550 RESID 33 (P): CA 62.825 62.825 62.322 0.503 RESID 33 (P): CB 31.995 31.995 32.667 -0.672 RESID 34 (R): N 121.170 121.170 120.254 0.916 RESID 34 (R): HA 4.386 4.386 4.477 -0.091 RESID 34 (R): C 175.853 175.853 174.929 0.924 RESID 34 (R): CA 55.912 55.912 55.966 -0.054 RESID 34 (R): CB 31.672 31.672 32.278 -0.606 RESID 34 (R): H 8.349 8.349 8.474 -0.125 RESID 35 (A): N 124.878 124.878 123.008 1.870 RESID 35 (A): HA 4.612 4.612 4.806 -0.194 RESID 35 (A): C 176.170 176.170 175.601 0.569 RESID 35 (A): CA 51.566 51.566 52.042 -0.476 RESID 35 (A): CB 20.722 20.722 19.955 0.767 RESID 35 (A): H 8.008 8.008 8.258 -0.250 RESID 36 (E): N 119.776 119.776 123.473 -3.697 RESID 36 (E): HA 4.431 4.431 4.492 -0.061 RESID 36 (E): C 174.618 174.618 174.823 -0.205 RESID 36 (E): CA 56.472 56.472 55.941 0.531 RESID 36 (E): CB 31.124 31.124 29.217 1.907 RESID 36 (E): H 8.495 8.495 8.826 -0.331 RESID 37 (V): N 119.808 119.808 123.171 -3.363 RESID 37 (V): HA 4.902 4.902 5.039 -0.137 RESID 37 (V): C 174.285 174.285 175.141 -0.856 RESID 37 (V): CA 60.639 60.639 60.467 0.172 RESID 37 (V): CB 34.612 34.612 34.604 0.008 RESID 37 (V): H 8.494 8.494 8.385 0.109 RESID 38 (R): N 124.534 124.534 124.184 0.350 RESID 38 (R): HA 4.926 4.926 5.227 -0.301 RESID 38 (R): C 174.239 174.239 174.194 0.045 RESID 38 (R): CA 55.092 55.092 53.924 1.168 RESID 38 (R): CB 34.190 34.190 33.540 0.650 RESID 38 (R): H 8.652 8.652 8.841 -0.189 RESID 39 (V): N 121.231 121.231 120.915 0.316 RESID 39 (V): HA 4.798 4.798 4.534 0.264 RESID 39 (V): C 173.357 173.357 174.825 -1.468 RESID 39 (V): CA 60.638 60.638 61.977 -1.339 RESID 39 (V): CB 34.294 34.294 33.103 1.191 RESID 39 (V): H 7.934 7.934 8.383 -0.449 RESID 40 (Y): N 122.262 122.262 128.008 -5.746 RESID 40 (Y): HA 5.154 5.154 5.292 -0.138 RESID 40 (Y): C 175.124 175.124 174.859 0.265 RESID 40 (Y): CA 55.540 55.540 56.522 -0.982 RESID 40 (Y): CB 42.223 42.223 39.607 2.616 RESID 40 (Y): H 9.343 9.343 8.849 0.494 RESID 41 (N): N 121.684 121.684 123.664 -1.980 RESID 41 (N): HA 5.032 5.032 5.241 -0.209 RESID 41 (N): C 176.301 176.301 175.570 0.731 RESID 41 (N): CA 52.635 52.635 52.079 0.556 RESID 41 (N): CB 39.836 39.836 39.486 0.350 RESID 41 (N): H 9.287 9.287 8.485 0.802 RESID 42 (I): N 119.462 119.462 127.574 -8.112 RESID 42 (I): HA 5.450 5.450 4.423 1.027 RESID 42 (I): C 176.450 176.450 176.383 0.067 RESID 42 (I): CA 60.513 60.513 63.539 -3.026 RESID 42 (I): CB 38.597 38.597 38.699 -0.102 RESID 42 (I): H 8.541 8.541 8.397 0.144 RESID 43 (S): N 118.212 118.212 113.330 4.882 RESID 43 (S): HA 4.729 4.729 4.436 0.293 RESID 43 (S): CA 58.598 58.598 59.030 -0.432 RESID 43 (S): CB 66.262 66.262 64.113 2.149 RESID 43 (S): H 8.142 8.142 7.909 0.233 RESID 44 (G): C 174.414 174.414 174.607 -0.193 RESID 44 (G): CA 45.379 45.379 46.157 -0.778 RESID 45 (T): N 116.371 116.371 112.769 3.602 RESID 45 (T): HA 4.384 4.384 4.328 0.056 RESID 45 (T): CA 61.814 61.814 62.640 -0.826 RESID 45 (T): CB 69.787 69.787 70.898 -1.111 RESID 45 (T): H 8.298 8.298 7.937 0.361 RESID 47 (G): C 175.691 175.691 174.965 0.726 RESID 47 (G): CA 46.191 46.191 46.106 0.085 RESID 48 (A): N 121.957 121.957 124.495 -2.538 RESID 48 (A): HA 4.029 4.029 4.134 -0.105 RESID 48 (A): CA 55.402 55.402 54.429 0.973 RESID 48 (A): CB 18.492 18.492 18.535 -0.043 RESID 48 (A): H 7.511 7.511 8.145 -0.634 RESID 49 (A): HA 3.984 3.984 4.025 -0.041 RESID 49 (A): C 178.073 178.073 179.709 -1.636 RESID 49 (A): CA 54.861 54.861 54.997 -0.136 RESID 49 (A): CB 18.689 18.689 18.227 0.462 RESID 50 (A): N 122.654 122.654 119.689 2.965 RESID 50 (A): HA 3.989 3.989 4.000 -0.011 RESID 50 (A): C 179.642 179.642 179.340 0.302 RESID 50 (A): CA 55.851 55.851 54.572 1.279 RESID 50 (A): CB 17.788 17.788 18.030 -0.242 RESID 50 (A): H 7.965 7.965 7.629 0.336 RESID 51 (R): N 116.659 116.659 118.643 -1.984 RESID 51 (R): HA 4.191 4.191 4.143 0.048 RESID 51 (R): C 179.931 179.931 178.400 1.531 RESID 51 (R): CA 59.512 59.512 58.336 1.176 RESID 51 (R): CB 30.463 30.463 29.867 0.596 RESID 51 (R): H 7.982 7.982 7.765 0.217 RESID 52 (T): N 117.745 117.745 113.563 4.182 RESID 52 (T): HA 4.162 4.162 4.074 0.088 RESID 52 (T): C 175.626 175.626 175.997 -0.371 RESID 52 (T): CA 68.565 68.565 66.159 2.406 RESID 52 (T): CB 70.787 70.787 68.067 2.720 RESID 52 (T): H 7.661 7.661 7.789 -0.128 RESID 53 (A): N 123.939 123.939 122.595 1.344 RESID 53 (A): HA 3.886 3.886 4.033 -0.147 RESID 53 (A): C 179.013 179.013 178.941 0.072 RESID 53 (A): CA 56.197 56.197 54.201 1.996 RESID 53 (A): CB 18.717 18.717 18.056 0.661 RESID 53 (A): H 8.805 8.805 7.970 0.835 RESID 54 (D): N 118.351 118.351 119.464 -1.113 RESID 54 (D): HA 4.432 4.432 4.284 0.148 RESID 54 (D): C 179.376 179.376 178.179 1.197 RESID 54 (D): CA 58.007 58.007 57.218 0.789 RESID 54 (D): CB 40.242 40.242 41.054 -0.812 RESID 54 (D): H 8.327 8.327 7.642 0.685 RESID 55 (R): N 121.120 121.120 119.362 1.758 RESID 55 (R): HA 4.175 4.175 4.115 0.060 RESID 55 (R): C 179.550 179.550 178.615 0.935 RESID 55 (R): CA 59.285 59.285 58.654 0.631 RESID 55 (R): CB 30.320 30.320 30.408 -0.088 RESID 55 (R): H 7.723 7.723 7.922 -0.199 RESID 56 (L): N 118.659 118.659 120.451 -1.792 RESID 56 (L): HA 4.332 4.332 4.088 0.244 RESID 56 (L): C 179.305 179.305 178.008 1.297 RESID 56 (L): CA 57.437 57.437 57.463 -0.026 RESID 56 (L): CB 41.287 41.287 41.818 -0.531 RESID 56 (L): H 8.215 8.215 8.088 0.127 RESID 57 (K): N 122.713 122.713 118.919 3.794 RESID 57 (K): HA 4.513 4.513 3.558 0.955 RESID 57 (K): C 181.436 181.436 178.746 2.690 RESID 57 (K): CA 60.004 60.004 58.801 1.203 RESID 57 (K): CB 32.437 32.437 31.690 0.747 RESID 57 (K): H 8.914 8.914 7.612 1.302 RESID 58 (A): N 122.423 122.423 120.199 2.224 RESID 58 (A): HA 4.210 4.210 4.381 -0.171 RESID 58 (A): C 178.516 178.516 178.815 -0.299 RESID 58 (A): CA 55.069 55.069 53.979 1.090 RESID 58 (A): CB 17.909 17.909 18.481 -0.572 RESID 58 (A): H 8.026 8.026 7.562 0.464 RESID 59 (A): N 118.347 118.347 120.429 -2.082 RESID 59 (A): HA 4.486 4.486 4.346 0.140 RESID 59 (A): C 176.797 176.797 177.925 -1.128 RESID 59 (A): CA 51.758 51.758 52.522 -0.764 RESID 59 (A): CB 19.369 19.369 19.613 -0.243 RESID 59 (A): H 7.413 7.413 7.732 -0.319 RESID 60 (G): N 104.918 104.918 107.007 -2.089 RESID 60 (G): C 174.741 174.741 174.364 0.377 RESID 60 (G): CA 45.236 45.236 44.651 0.585 RESID 60 (G): H 7.694 7.694 7.877 -0.183 RESID 61 (F): N 118.862 118.862 118.599 0.263 RESID 61 (F): HA 4.495 4.495 4.601 -0.106 RESID 61 (F): C 175.204 175.204 174.892 0.312 RESID 61 (F): CA 58.483 58.483 57.010 1.474 RESID 61 (F): CB 39.163 39.163 39.390 -0.227 RESID 61 (F): H 7.879 7.879 8.025 -0.146 RESID 62 (T): N 121.319 121.319 115.566 5.753 RESID 62 (T): HA 4.303 4.303 4.142 0.161 RESID 62 (T): C 173.073 173.073 173.997 -0.924 RESID 62 (T): CA 69.389 69.389 62.874 6.515 RESID 62 (T): CB 62.478 62.478 70.622 -8.144 RESID 62 (T): H 9.493 9.493 8.400 1.093 RESID 63 (V): N 128.406 128.406 122.625 5.781 RESID 63 (V): HA 4.660 4.660 4.527 0.133 RESID 63 (V): C 177.267 177.267 174.141 3.126 RESID 63 (V): CA 60.099 60.099 61.100 -1.001 RESID 63 (V): CB 32.572 32.572 34.535 -1.963 RESID 63 (V): H 8.293 8.293 8.363 -0.070 RESID 64 (T): N 118.495 118.495 116.944 1.551 RESID 64 (T): HA 4.350 4.350 5.263 -0.913 RESID 64 (T): CA 62.182 62.182 60.249 1.933 RESID 64 (T): CB 69.143 69.143 70.609 -1.466 RESID 64 (T): H 8.770 8.770 8.499 0.271 RESID 65 (D): HA 4.301 4.301 4.907 -0.606 RESID 65 (D): C 173.778 173.778 174.418 -0.640 RESID 65 (D): CA 54.287 54.287 52.865 1.422 RESID 65 (D): CB 44.018 44.018 44.336 -0.318 RESID 66 (V): N 121.705 121.705 116.736 4.969 RESID 66 (V): HA 4.863 4.863 4.907 -0.044 RESID 66 (V): C 176.234 176.234 174.463 1.771 RESID 66 (V): CA 60.597 60.597 59.829 0.768 RESID 66 (V): CB 34.120 34.120 35.302 -1.182 RESID 66 (V): H 7.849 7.849 8.327 -0.478 RESID 67 (G): N 112.050 112.050 111.400 0.650 RESID 67 (G): CA 45.618 45.618 45.255 0.363 RESID 67 (G): H 8.151 8.151 8.466 -0.315 RESID 68 (N): C 173.771 173.771 174.111 -0.340 RESID 68 (N): CA 53.062 53.062 52.273 0.789 RESID 68 (N): CB 39.832 39.832 39.812 0.020 RESID 69 (L): N 121.003 121.003 124.683 -3.680 RESID 69 (L): HA 4.537 4.537 4.632 -0.095 RESID 69 (L): C 174.751 174.751 176.349 -1.598 RESID 69 (L): CA 53.925 53.925 54.545 -0.620 RESID 69 (L): CB 47.313 47.313 46.894 0.419 RESID 69 (L): H 8.276 8.276 8.368 -0.092 RESID 70 (S): N 116.269 116.269 119.041 -2.772 RESID 70 (S): C 173.777 173.777 174.109 -0.332 RESID 70 (S): CA 56.923 56.923 58.471 -1.548 RESID 70 (S): CB 63.219 63.219 62.713 0.506 RESID 70 (S): H 8.122 8.122 8.529 -0.407 RESID 71 (L): N 127.999 127.999 127.528 0.471 RESID 71 (L): HA 4.756 4.756 4.683 0.073 RESID 71 (L): CA 52.165 52.165 51.959 0.206 RESID 71 (L): CB 44.179 44.179 42.055 2.124 RESID 71 (L): H 8.293 8.293 7.953 0.340 RESID 72 (P): HA 4.360 4.360 4.401 -0.041 RESID 72 (P): C 176.922 176.922 176.702 0.220 RESID 72 (P): CA 64.244 64.244 64.075 0.169 RESID 72 (P): CB 32.466 32.466 31.794 0.672 RESID 73 (D): N 115.106 115.106 116.723 -1.617 RESID 73 (D): HA 4.558 4.558 4.501 0.057 RESID 73 (D): C 175.809 175.809 175.779 0.030 RESID 73 (D): CA 55.145 55.145 54.152 0.993 RESID 73 (D): CB 40.778 40.778 41.177 -0.399 RESID 73 (D): H 8.431 8.431 8.491 -0.060 RESID 74 (V): N 122.218 122.218 115.997 6.221 RESID 74 (V): HA 3.966 3.966 4.428 -0.462 RESID 74 (V): C 175.339 175.339 174.432 0.907 RESID 74 (V): CA 63.871 63.871 61.047 2.824 RESID 74 (V): CB 32.075 32.075 33.360 -1.285 RESID 74 (V): H 7.468 7.468 7.405 0.063 RESID 75 (A): N 128.630 128.630 125.700 2.930 RESID 75 (A): HA 4.425 4.425 4.530 -0.105 RESID 75 (A): C 176.404 176.404 176.275 0.129 RESID 75 (A): CA 52.427 52.427 52.195 0.232 RESID 75 (A): CB 20.471 20.471 19.707 0.764 RESID 75 (A): H 8.581 8.581 8.511 0.070 RESID 76 (A): N 120.481 120.481 122.035 -1.554 RESID 76 (A): HA 4.657 4.657 4.471 0.186 RESID 76 (A): C 175.925 175.925 175.686 0.239 RESID 76 (A): CA 50.995 50.995 51.702 -0.707 RESID 76 (A): CB 22.365 22.365 20.830 1.535 RESID 76 (A): H 7.438 7.438 7.497 -0.059 RESID 77 (T): N 121.464 121.464 117.041 4.423 RESID 77 (T): HA 4.734 4.734 4.374 0.360 RESID 77 (T): C 174.143 174.143 174.018 0.125 RESID 77 (T): CA 63.914 63.914 62.576 1.338 RESID 77 (T): CB 70.070 70.070 68.675 1.395 RESID 77 (T): H 8.390 8.390 8.544 -0.154 RESID 78 (T): N 123.538 123.538 125.090 -1.552 RESID 78 (T): HA 4.644 4.644 4.921 -0.277 RESID 78 (T): C 181.684 181.684 172.843 8.841 RESID 78 (T): CA 62.511 62.511 61.377 1.134 RESID 78 (T): CB 72.846 72.846 72.137 0.709 RESID 78 (T): H 8.355 8.355 8.478 -0.123 RESID 79 (V): N 126.455 126.455 125.974 0.481 RESID 79 (V): HA 4.596 4.596 4.469 0.127 RESID 79 (V): C 173.702 173.702 174.635 -0.933 RESID 79 (V): CA 60.385 60.385 61.711 -1.325 RESID 79 (V): CB 33.089 33.089 32.228 0.861 RESID 79 (V): H 8.685 8.685 8.671 0.014 RESID 80 (Y): N 123.574 123.574 127.737 -4.163 RESID 80 (Y): HA 6.400 6.400 4.673 1.727 RESID 80 (Y): C 176.410 176.410 175.238 1.172 RESID 80 (Y): CA 56.608 56.608 57.197 -0.589 RESID 80 (Y): CB 42.567 42.567 38.453 4.114 RESID 80 (Y): H 9.702 9.702 8.752 0.950 RESID 81 (Y): N 117.754 117.754 120.083 -2.329 RESID 81 (Y): HA 5.474 5.474 5.098 0.376 RESID 81 (Y): C 173.237 173.237 173.394 -0.157 RESID 81 (Y): CA 55.498 55.498 55.566 -0.068 RESID 81 (Y): CB 42.249 42.249 40.611 1.638 RESID 81 (Y): H 8.221 8.221 8.022 0.199 RESID 82 (T): N 111.056 111.056 113.353 -2.297 RESID 82 (T): HA 4.724 4.724 4.557 0.167 RESID 82 (T): C 174.521 174.521 174.198 0.323 RESID 82 (T): CA 60.896 60.896 60.734 0.162 RESID 82 (T): CB 71.506 71.506 72.214 -0.708 RESID 82 (T): H 8.245 8.245 8.247 -0.002 RESID 83 (E): N 117.058 117.058 120.860 -3.802 RESID 83 (E): HA 4.477 4.477 4.476 0.001 RESID 83 (E): C 176.152 176.152 176.423 -0.271 RESID 83 (E): CA 57.179 57.179 56.002 1.177 RESID 83 (E): CB 28.714 28.714 29.877 -1.163 RESID 83 (E): H 8.772 8.772 8.590 0.182 RESID 84 (V): N 123.039 123.039 121.754 1.285 RESID 84 (V): HA 3.894 3.894 3.869 0.025 RESID 84 (V): C 177.170 177.170 176.345 0.825 RESID 84 (V): CA 63.678 63.678 63.523 0.155 RESID 84 (V): CB 32.474 32.474 29.821 2.653 RESID 84 (V): H 7.818 7.818 7.877 -0.059 RESID 85 (E): N 129.351 129.351 127.416 1.935 RESID 85 (E): HA 3.892 3.892 3.939 -0.047 RESID 85 (E): CA 59.005 59.005 58.472 0.533 RESID 85 (E): CB 29.523 29.523 28.804 0.719 RESID 85 (E): H 8.796 8.796 8.773 0.023 RESID 86 (G): C 176.321 176.321 174.802 1.519 RESID 86 (G): CA 45.876 45.876 45.254 0.622 RESID 87 (E): N 121.773 121.773 121.826 -0.053 RESID 87 (E): HA 3.948 3.948 4.102 -0.154 RESID 87 (E): C 178.276 178.276 177.778 0.498 RESID 87 (E): CA 61.762 61.762 59.138 2.624 RESID 87 (E): CB 30.096 30.096 29.633 0.463 RESID 87 (E): H 8.133 8.133 8.010 0.123 RESID 88 (R): N 121.466 121.466 119.795 1.671 RESID 88 (R): HA 3.362 3.362 3.667 -0.305 RESID 88 (R): C 177.229 177.229 177.960 -0.731 RESID 88 (R): CA 59.493 59.493 59.158 0.335 RESID 88 (R): CB 29.059 29.059 29.453 -0.395 RESID 88 (R): H 9.132 9.132 8.471 0.661 RESID 89 (A): N 119.527 119.527 119.644 -0.117 RESID 89 (A): HA 4.183 4.183 4.082 0.101 RESID 89 (A): C 181.949 181.949 179.826 2.123 RESID 89 (A): CA 55.282 55.282 55.006 0.276 RESID 89 (A): CB 18.128 18.128 18.166 -0.038 RESID 89 (A): H 8.388 8.388 8.281 0.107 RESID 90 (T): N 115.279 115.279 115.306 -0.027 RESID 90 (T): HA 4.146 4.146 3.913 0.233 RESID 90 (T): C 175.118 175.118 176.527 -1.409 RESID 90 (T): CA 66.607 66.607 66.569 0.039 RESID 90 (T): CB 68.971 68.971 68.819 0.152 RESID 90 (T): H 7.640 7.640 7.622 0.018 RESID 91 (A): N 124.784 124.784 123.217 1.567 RESID 91 (A): HA 3.769 3.769 4.110 -0.341 RESID 91 (A): C 178.546 178.546 178.932 -0.386 RESID 91 (A): CA 55.552 55.552 54.813 0.739 RESID 91 (A): CB 19.253 19.253 18.277 0.976 RESID 91 (A): H 9.095 9.095 7.732 1.363 RESID 92 (D): N 118.310 118.310 119.150 -0.840 RESID 92 (D): HA 4.417 4.417 4.236 0.181 RESID 92 (D): C 179.053 179.053 178.121 0.932 RESID 92 (D): CA 57.642 57.642 57.298 0.344 RESID 92 (D): CB 40.429 40.429 40.662 -0.233 RESID 92 (D): H 8.898 8.898 7.958 0.940 RESID 93 (A): N 122.980 122.980 121.567 1.413 RESID 93 (A): HA 4.274 4.274 4.066 0.208 RESID 93 (A): C 180.933 180.933 179.773 1.160 RESID 93 (A): CA 55.575 55.575 55.064 0.511 RESID 93 (A): CB 18.176 18.176 18.445 -0.269 RESID 93 (A): H 7.424 7.424 7.459 -0.035 RESID 94 (V): N 123.968 123.968 119.053 4.915 RESID 94 (V): HA 2.944 2.944 3.674 -0.730 RESID 94 (V): C 178.269 178.269 178.367 -0.098 RESID 94 (V): CA 66.399 66.399 66.991 -0.592 RESID 94 (V): CB 30.703 30.703 31.666 -0.963 RESID 94 (V): H 8.808 8.808 7.425 1.383 RESID 95 (G): N 108.282 108.282 105.573 2.709 RESID 95 (G): C 176.440 176.440 175.431 1.009 RESID 95 (G): CA 47.919 47.919 46.763 1.156 RESID 95 (G): H 9.355 9.355 8.417 0.938 RESID 96 (R): N 120.852 120.852 120.870 -0.018 RESID 96 (R): HA 4.203 4.203 4.158 0.045 RESID 96 (R): C 179.101 179.101 178.016 1.085 RESID 96 (R): CA 59.210 59.210 58.944 0.266 RESID 96 (R): CB 30.534 30.534 30.379 0.155 RESID 96 (R): H 8.112 8.112 7.909 0.203 RESID 97 (T): N 117.170 117.170 114.850 2.320 RESID 97 (T): HA 3.986 3.986 4.070 -0.084 RESID 97 (T): C 175.451 175.451 176.039 -0.588 RESID 97 (T): CA 66.867 66.867 65.836 1.031 RESID 97 (T): CB 68.205 68.205 68.726 -0.521 RESID 97 (T): H 7.854 7.854 7.779 0.075 RESID 98 (L): N 115.294 115.294 120.066 -4.772 RESID 98 (L): HA 4.305 4.305 4.362 -0.057 RESID 98 (L): C 177.537 177.537 177.708 -0.171 RESID 98 (L): CA 54.583 54.583 55.975 -1.392 RESID 98 (L): CB 43.373 43.373 42.458 0.915 RESID 98 (L): H 7.855 7.855 7.773 0.082 RESID 99 (G): N 111.931 111.931 107.479 4.452 RESID 99 (G): C 173.997 173.997 173.861 0.136 RESID 99 (G): CA 46.993 46.993 45.179 1.814 RESID 99 (G): H 8.101 8.101 7.665 0.436 RESID 100 (A): N 121.739 121.739 122.491 -0.752 RESID 100 (A): HA 4.737 4.737 4.475 0.262 RESID 100 (A): C 175.351 175.351 175.801 -0.450 RESID 100 (A): CA 50.406 50.406 50.318 0.088 RESID 100 (A): CB 23.959 23.959 21.380 2.579 RESID 100 (A): H 8.033 8.033 7.933 0.100 RESID 101 (A): N 122.895 122.895 122.932 -0.037 RESID 101 (A): HA 4.209 4.209 4.486 -0.277 RESID 101 (A): C 175.179 175.179 176.721 -1.542 RESID 101 (A): CA 52.737 52.737 51.433 1.304 RESID 101 (A): CB 19.814 19.814 18.435 1.379 RESID 101 (A): H 7.782 7.782 8.142 -0.360 RESID 102 (V): N 120.035 120.035 120.348 -0.313 RESID 102 (V): HA 5.054 5.054 4.320 0.734 RESID 102 (V): C 176.587 176.587 175.397 1.190 RESID 102 (V): CA 60.988 60.988 61.684 -0.696 RESID 102 (V): CB 33.725 33.725 32.837 0.888 RESID 102 (V): H 7.872 7.872 8.074 -0.202 RESID 103 (E): N 126.469 126.469 126.493 -0.024 RESID 103 (E): HA 4.879 4.879 4.442 0.437 RESID 103 (E): C 174.343 174.343 173.919 0.424 RESID 103 (E): CA 54.351 54.351 54.089 0.262 RESID 103 (E): CB 35.595 35.595 33.364 2.231 RESID 103 (E): H 9.215 9.215 8.279 0.936 RESID 104 (L): N 123.109 123.109 121.720 1.389 RESID 104 (L): HA 3.591 3.591 4.211 -0.620 RESID 104 (L): C 178.379 178.379 178.740 -0.361 RESID 104 (L): CA 54.920 54.920 55.785 -0.865 RESID 104 (L): CB 42.910 42.910 42.313 0.597 RESID 104 (L): H 8.273 8.273 8.191 0.082 RESID 105 (R): N 119.790 119.790 118.579 1.211 RESID 105 (R): HA 4.261 4.261 4.103 0.158 RESID 105 (R): C 177.043 177.043 176.449 0.594 RESID 105 (R): CA 59.310 59.310 58.147 1.163 RESID 105 (R): CB 32.077 32.077 30.247 1.830 RESID 105 (R): H 8.300 8.300 8.491 -0.191 RESID 106 (L): N 122.431 122.431 114.882 7.549 RESID 106 (L): HA 4.398 4.398 4.121 0.277 RESID 106 (L): CA 54.701 54.701 54.530 0.171 RESID 106 (L): CB 42.469 42.469 40.863 1.606 RESID 106 (L): H 8.026 8.026 7.783 0.243 RESID 107 (P): HA 4.239 4.239 4.284 -0.045 RESID 107 (P): C 179.627 179.627 178.007 1.620 RESID 107 (P): CA 65.898 65.898 64.997 0.901 RESID 107 (P): CB 31.519 31.519 31.814 -0.295 RESID 108 (E): N 116.744 116.744 117.193 -0.449 RESID 108 (E): HA 4.098 4.098 4.082 0.016 RESID 108 (E): C 176.957 176.957 178.142 -1.185 RESID 108 (E): CA 59.584 59.584 58.337 1.247 RESID 108 (E): CB 29.157 29.157 28.179 0.978 RESID 108 (E): H 9.605 9.605 8.949 0.656 RESID 109 (L): N 116.575 116.575 119.314 -2.739 RESID 109 (L): HA 4.530 4.530 4.161 0.369 RESID 109 (L): C 177.894 177.894 177.217 0.677 RESID 109 (L): CA 53.489 53.489 56.613 -3.124 RESID 109 (L): CB 42.241 42.241 42.026 0.215 RESID 109 (L): H 7.630 7.630 7.384 0.246 RESID 110 (S): N 117.031 117.031 113.001 4.030 RESID 110 (S): HA 3.943 3.943 4.230 -0.287 RESID 110 (S): C 174.273 174.273 175.132 -0.859 RESID 110 (S): CA 59.543 59.543 60.810 -1.267 RESID 110 (S): CB 63.609 63.609 63.281 0.328 RESID 110 (S): H 7.757 7.757 7.524 0.233 RESID 111 (D): N 117.804 117.804 119.718 -1.914 RESID 111 (D): HA 4.582 4.582 4.633 -0.051 RESID 111 (D): C 176.760 176.760 176.140 0.620 RESID 111 (D): CA 53.976 53.976 55.009 -1.033 RESID 111 (D): CB 40.183 40.183 42.023 -1.840 RESID 111 (D): H 8.315 8.315 7.543 0.772 RESID 112 (Q): N 119.300 119.300 119.535 -0.235 RESID 112 (Q): HA 4.300 4.300 4.459 -0.159 RESID 112 (Q): CA 55.014 55.014 53.672 1.342 RESID 112 (Q): CB 26.568 26.568 28.735 -2.167 RESID 112 (Q): H 7.212 7.212 7.407 -0.195 RESID 114 (P): HA 4.527 4.527 4.322 0.205 RESID 114 (P): C 175.464 175.464 176.677 -1.213 RESID 114 (P): CA 64.069 64.069 64.046 0.023 RESID 114 (P): CB 32.447 32.447 31.559 0.888 RESID 115 (G): N 113.817 113.817 109.315 4.502 RESID 115 (G): C 173.552 173.552 172.753 0.799 RESID 115 (G): CA 43.953 43.953 44.819 -0.866 RESID 115 (G): H 8.443 8.443 7.869 0.574 RESID 116 (V): N 122.049 122.049 121.693 0.356 RESID 116 (V): HA 4.131 4.131 4.552 -0.421 RESID 116 (V): C 174.533 174.533 176.033 -1.500 RESID 116 (V): CA 63.916 63.916 63.928 -0.012 RESID 116 (V): CB 32.342 32.342 32.419 -0.077 RESID 116 (V): H 8.957 8.957 7.955 1.002 RESID 117 (I): N 126.102 126.102 123.771 2.331 RESID 117 (I): HA 4.939 4.939 5.397 -0.458 RESID 117 (I): C 174.181 174.181 174.062 0.119 RESID 117 (I): CA 60.069 60.069 58.713 1.356 RESID 117 (I): CB 42.368 42.368 42.209 0.159 RESID 117 (I): H 7.863 7.863 8.742 -0.879 RESID 118 (V): N 127.665 127.665 125.609 2.056 RESID 118 (V): HA 4.924 4.924 4.513 0.411 RESID 118 (V): C 175.224 175.224 174.320 0.904 RESID 118 (V): CA 60.580 60.580 60.091 0.489 RESID 118 (V): CB 33.945 33.945 32.991 0.954 RESID 118 (V): H 9.348 9.348 8.663 0.685 RESID 119 (V): N 121.828 121.828 130.703 -8.875 RESID 119 (V): HA 5.563 5.563 5.129 0.434 RESID 119 (V): C 174.425 174.425 175.289 -0.864 RESID 119 (V): CA 58.691 58.691 61.666 -2.975 RESID 119 (V): CB 32.886 32.886 32.574 0.312 RESID 119 (V): H 9.096 9.096 8.671 0.425 RESID 120 (V): N 120.260 120.260 128.507 -8.247 RESID 120 (V): HA 4.818 4.818 4.571 0.247 RESID 120 (V): C 175.649 175.649 175.752 -0.103 RESID 120 (V): CA 60.631 60.631 60.059 0.572 RESID 120 (V): CB 34.550 34.550 33.955 0.595 RESID 120 (V): H 8.809 8.809 8.892 -0.083 RESID 121 (T): N 114.564 114.564 117.150 -2.586 RESID 121 (T): HA 4.428 4.428 4.821 -0.393 RESID 121 (T): C 173.833 173.833 175.318 -1.485 RESID 121 (T): CA 60.834 60.834 60.640 0.194 RESID 121 (T): CB 69.413 69.413 70.397 -0.984 RESID 121 (T): H 7.859 7.859 8.446 -0.587 N HA C CA CB H RESID 7 (E): -0.841 0.691 -0.899 -1.217 0.520 -0.300 RESID 8 (D): 1.311 0.201 -0.311 -0.606 0.633 0.151 RESID 9 (D): 2.805 0.254 ----- -0.071 -0.301 0.089 RESID 11 (S): ----- ----- 0.535 0.607 0.680 ----- RESID 12 (A): -5.078 -0.366 1.912 0.709 -1.005 -0.380 RESID 13 (I): -0.457 -0.576 ----- 1.182 -1.421 -0.292 RESID 14 (S): 1.013 ----- ----- ----- ----- -0.577 RESID 21 (A): ----- -0.804 1.690 0.080 -1.800 ----- RESID 22 (A): -0.476 0.083 ----- -0.424 -0.976 -0.042 RESID 28 (V): ----- -0.147 0.206 -0.183 -0.094 ----- RESID 29 (K): 0.700 -0.061 ----- 0.055 -0.333 -0.070 RESID 30 (P): ----- -0.035 0.432 0.121 -0.073 ----- RESID 31 (A): 1.676 0.082 -0.012 0.498 0.174 0.157 RESID 32 (A): 1.408 0.148 ----- -0.463 0.118 0.042 RESID 33 (P): ----- 0.047 0.550 0.503 -0.672 ----- RESID 34 (R): 0.916 -0.091 0.924 -0.054 -0.606 -0.125 RESID 35 (A): 1.870 -0.194 0.569 -0.476 0.767 -0.250 RESID 36 (E): -3.697 -0.061 -0.205 0.531 1.907 -0.331 RESID 37 (V): -3.363 -0.137 -0.856 0.172 0.008 0.109 RESID 38 (R): 0.350 -0.301 0.045 1.168 0.650 -0.189 RESID 39 (V): 0.316 0.264 -1.468 -1.339 1.191 -0.449 RESID 40 (Y): -5.746 -0.138 0.265 -0.982 2.616 0.494 RESID 41 (N): -1.980 -0.209 0.731 0.556 0.350 0.802 RESID 42 (I): -8.112 1.027 0.067 -3.026 -0.102 0.144 RESID 43 (S): 4.882 0.293 ----- -0.432 2.149 0.233 RESID 44 (G): ----- ----- -0.193 -0.778 ----- ----- RESID 45 (T): 3.602 0.056 ----- -0.826 -1.111 0.361 RESID 47 (G): ----- ----- 0.726 0.085 ----- ----- RESID 48 (A): -2.538 -0.105 ----- 0.973 -0.043 -0.634 RESID 49 (A): ----- -0.041 -1.636 -0.136 0.462 ----- RESID 50 (A): 2.965 -0.011 0.302 1.279 -0.242 0.336 RESID 51 (R): -1.984 0.048 1.531 1.176 0.596 0.217 RESID 52 (T): 4.182 0.088 -0.371 2.406 2.720 -0.128 RESID 53 (A): 1.344 -0.147 0.072 1.996 0.661 0.835 RESID 54 (D): -1.113 0.148 1.197 0.789 -0.812 0.685 RESID 55 (R): 1.758 0.060 0.935 0.631 -0.088 -0.199 RESID 56 (L): -1.792 0.244 1.297 -0.026 -0.531 0.127 RESID 57 (K): 3.794 0.955 2.690 1.203 0.747 1.302 RESID 58 (A): 2.224 -0.171 -0.299 1.090 -0.572 0.464 RESID 59 (A): -2.082 0.140 -1.128 -0.764 -0.243 -0.319 RESID 60 (G): -2.089 ----- 0.377 0.585 ----- -0.183 RESID 61 (F): 0.263 -0.106 0.312 1.474 -0.227 -0.146 RESID 62 (T): 5.753 0.161 -0.924 6.515 -8.144 1.093 RESID 63 (V): 5.781 0.133 3.126 -1.001 -1.963 -0.070 RESID 64 (T): 1.551 -0.913 ----- 1.933 -1.466 0.271 RESID 65 (D): ----- -0.606 -0.640 1.422 -0.318 ----- RESID 66 (V): 4.969 -0.044 1.771 0.768 -1.182 -0.478 RESID 67 (G): 0.650 ----- ----- 0.363 ----- -0.315 RESID 68 (N): ----- ----- -0.340 0.789 0.020 ----- RESID 69 (L): -3.680 -0.095 -1.598 -0.620 0.419 -0.092 RESID 70 (S): -2.772 ----- -0.332 -1.548 0.506 -0.407 RESID 71 (L): 0.471 0.073 ----- 0.206 2.124 0.340 RESID 72 (P): ----- -0.041 0.220 0.169 0.672 ----- RESID 73 (D): -1.617 0.057 0.030 0.993 -0.399 -0.060 RESID 74 (V): 6.221 -0.462 0.907 2.824 -1.285 0.063 RESID 75 (A): 2.930 -0.105 0.129 0.232 0.764 0.070 RESID 76 (A): -1.554 0.186 0.239 -0.707 1.535 -0.059 RESID 77 (T): 4.423 0.360 0.125 1.338 1.395 -0.154 RESID 78 (T): -1.552 -0.277 8.841 1.134 0.709 -0.123 RESID 79 (V): 0.481 0.127 -0.933 -1.325 0.861 0.014 RESID 80 (Y): -4.163 1.727 1.172 -0.589 4.114 0.950 RESID 81 (Y): -2.329 0.376 -0.157 -0.068 1.638 0.199 RESID 82 (T): -2.297 0.167 0.323 0.162 -0.708 -0.002 RESID 83 (E): -3.802 0.001 -0.271 1.177 -1.163 0.182 RESID 84 (V): 1.285 0.025 0.825 0.155 2.653 -0.059 RESID 85 (E): 1.935 -0.047 ----- 0.533 0.719 0.023 RESID 86 (G): ----- ----- 1.519 0.622 ----- ----- RESID 87 (E): -0.053 -0.154 0.498 2.624 0.463 0.123 RESID 88 (R): 1.671 -0.305 -0.731 0.335 -0.395 0.661 RESID 89 (A): -0.117 0.101 2.123 0.276 -0.038 0.107 RESID 90 (T): -0.027 0.233 -1.409 0.039 0.152 0.018 RESID 91 (A): 1.567 -0.341 -0.386 0.739 0.976 1.363 RESID 92 (D): -0.840 0.181 0.932 0.344 -0.233 0.940 RESID 93 (A): 1.413 0.208 1.160 0.511 -0.269 -0.035 RESID 94 (V): 4.915 -0.730 -0.098 -0.592 -0.963 1.383 RESID 95 (G): 2.709 ----- 1.009 1.156 ----- 0.938 RESID 96 (R): -0.018 0.045 1.085 0.266 0.155 0.203 RESID 97 (T): 2.320 -0.084 -0.588 1.031 -0.521 0.075 RESID 98 (L): -4.772 -0.057 -0.171 -1.392 0.915 0.082 RESID 99 (G): 4.452 ----- 0.136 1.814 ----- 0.436 RESID 100 (A): -0.752 0.262 -0.450 0.088 2.579 0.100 RESID 101 (A): -0.037 -0.277 -1.542 1.304 1.379 -0.360 RESID 102 (V): -0.313 0.734 1.190 -0.696 0.888 -0.202 RESID 103 (E): -0.024 0.437 0.424 0.262 2.231 0.936 RESID 104 (L): 1.389 -0.620 -0.361 -0.865 0.597 0.082 RESID 105 (R): 1.211 0.158 0.594 1.163 1.830 -0.191 RESID 106 (L): 7.549 0.277 ----- 0.171 1.606 0.243 RESID 107 (P): ----- -0.045 1.620 0.901 -0.295 ----- RESID 108 (E): -0.449 0.016 -1.185 1.247 0.978 0.656 RESID 109 (L): -2.739 0.369 0.677 -3.124 0.215 0.246 RESID 110 (S): 4.030 -0.287 -0.859 -1.267 0.328 0.233 RESID 111 (D): -1.914 -0.051 0.620 -1.033 -1.840 0.772 RESID 112 (Q): -0.235 -0.159 ----- 1.342 -2.167 -0.195 RESID 114 (P): ----- 0.205 -1.213 0.023 0.888 ----- RESID 115 (G): 4.502 ----- 0.799 -0.866 ----- 0.574 RESID 116 (V): 0.356 -0.421 -1.500 -0.012 -0.077 1.002 RESID 117 (I): 2.331 -0.458 0.119 1.356 0.159 -0.879 RESID 118 (V): 2.056 0.411 0.904 0.489 0.954 0.685 RESID 119 (V): -8.875 0.434 -0.864 -2.975 0.312 0.425 RESID 120 (V): -8.247 0.247 -0.103 0.572 0.595 -0.083 RESID 121 (T): -2.586 -0.393 -1.485 0.194 -0.984 -0.587 DATA CS_STAT_INFO N RMS: 3.187 ppm Count: 87 Average Difference: -0.221 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 101 Average Difference: -0.029 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 1.373 ppm Count: 87 Average Difference: -0.282 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.262 ppm Count: 101 Average Difference: -0.293 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 93 Average Difference: -0.186 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 87 Average Difference: -0.150 +/- 0.467 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.880 -0.215 RESID 6 (S): CA 58.745 58.745 58.901 -0.156 RESID 6 (S): CB 63.870 63.870 63.881 -0.011 RESID 7 (E): N 122.278 122.278 121.249 1.029 RESID 7 (E): HA 4.728 4.728 4.255 0.473 RESID 7 (E): C 176.279 176.279 176.283 -0.004 RESID 7 (E): CA 56.894 56.894 57.663 -0.769 RESID 7 (E): CB 30.209 30.209 29.906 0.303 RESID 7 (E): H 8.475 8.475 8.542 -0.067 RESID 8 (D): N 120.753 120.753 118.980 1.773 RESID 8 (D): HA 4.709 4.709 4.385 0.324 RESID 8 (D): C 176.070 176.070 176.198 -0.128 RESID 8 (D): CA 54.366 54.366 55.381 -1.015 RESID 8 (D): CB 41.459 41.459 40.718 0.741 RESID 8 (D): H 8.206 8.206 7.990 0.216 RESID 9 (D): N 121.430 121.430 118.806 2.624 RESID 9 (D): HA 4.703 4.703 4.359 0.344 RESID 9 (D): CA 54.444 54.444 54.600 -0.156 RESID 9 (D): CB 41.220 41.220 40.717 0.503 RESID 9 (D): H 8.256 8.256 8.300 -0.044 RESID 11 (S): C 174.517 174.517 173.203 1.314 RESID 11 (S): CA 59.364 59.364 58.267 1.097 RESID 11 (S): CB 63.989 63.989 65.005 -1.016 RESID 12 (A): N 125.500 125.500 128.348 -2.848 RESID 12 (A): HA 4.356 4.356 4.682 -0.326 RESID 12 (A): C 177.811 177.811 175.824 1.987 RESID 12 (A): CA 52.815 52.815 52.207 0.608 RESID 12 (A): CB 19.204 19.204 20.192 -0.988 RESID 12 (A): H 8.087 8.087 8.445 -0.358 RESID 13 (I): N 119.045 119.045 122.028 -2.983 RESID 13 (I): HA 4.193 4.193 4.709 -0.516 RESID 13 (I): CA 61.163 61.163 60.795 0.368 RESID 13 (I): CB 38.721 38.721 40.120 -1.399 RESID 13 (I): H 7.938 7.938 9.054 -1.116 RESID 14 (S): N 119.662 119.662 121.741 -2.079 RESID 14 (S): H 8.339 8.339 8.714 -0.375 RESID 21 (A): HA 4.286 4.286 4.497 -0.211 RESID 21 (A): C 177.013 177.013 176.345 0.668 RESID 21 (A): CA 51.585 51.585 51.687 -0.102 RESID 21 (A): CB 19.339 19.339 19.435 -0.096 RESID 22 (A): N 124.579 124.579 123.171 1.408 RESID 22 (A): HA 4.725 4.725 4.951 -0.226 RESID 22 (A): CA 50.310 50.310 50.825 -0.515 RESID 22 (A): CB 18.232 18.232 18.131 0.102 RESID 22 (A): H 8.182 8.182 8.745 -0.563 RESID 28 (V): HA 4.135 4.135 4.623 -0.488 RESID 28 (V): C 175.779 175.779 174.059 1.720 RESID 28 (V): CA 62.167 62.167 61.200 0.967 RESID 28 (V): CB 32.681 32.681 34.095 -1.414 RESID 29 (K): N 126.858 126.858 125.598 1.260 RESID 29 (K): HA 4.712 4.712 4.771 -0.059 RESID 29 (K): CA 54.135 54.135 54.532 -0.397 RESID 29 (K): CB 32.646 32.646 33.015 -0.369 RESID 29 (K): H 8.346 8.346 8.212 0.134 RESID 30 (P): HA 4.402 4.402 4.554 -0.152 RESID 30 (P): C 176.435 176.435 175.959 0.476 RESID 30 (P): CA 62.776 62.776 62.906 -0.130 RESID 30 (P): CB 32.154 32.154 32.465 -0.312 RESID 31 (A): N 124.680 124.680 125.632 -0.952 RESID 31 (A): HA 4.347 4.347 4.467 -0.120 RESID 31 (A): C 176.860 176.860 176.466 0.394 RESID 31 (A): CA 52.316 52.316 51.734 0.582 RESID 31 (A): CB 19.398 19.398 19.519 -0.121 RESID 31 (A): H 8.324 8.324 8.487 -0.163 RESID 32 (A): N 125.011 125.011 123.142 1.869 RESID 32 (A): HA 4.736 4.736 4.610 0.126 RESID 32 (A): CA 50.487 50.487 50.809 -0.322 RESID 32 (A): CB 18.203 18.203 19.443 -1.240 RESID 32 (A): H 8.246 8.246 8.342 -0.096 RESID 33 (P): HA 4.466 4.466 4.541 -0.075 RESID 33 (P): C 176.834 176.834 176.753 0.081 RESID 33 (P): CA 62.825 62.825 62.882 -0.057 RESID 33 (P): CB 31.995 31.995 32.409 -0.414 RESID 34 (R): N 121.170 121.170 125.033 -3.863 RESID 34 (R): HA 4.386 4.386 4.302 0.084 RESID 34 (R): C 175.853 175.853 176.199 -0.346 RESID 34 (R): CA 55.912 55.912 57.645 -1.733 RESID 34 (R): CB 31.672 31.672 31.127 0.545 RESID 34 (R): H 8.349 8.349 8.660 -0.311 RESID 35 (A): N 124.878 124.878 120.400 4.478 RESID 35 (A): HA 4.612 4.612 4.662 -0.050 RESID 35 (A): C 176.170 176.170 174.790 1.380 RESID 35 (A): CA 51.566 51.566 51.926 -0.360 RESID 35 (A): CB 20.722 20.722 21.692 -0.970 RESID 35 (A): H 8.008 8.008 7.920 0.088 RESID 36 (E): N 119.776 119.776 123.344 -3.568 RESID 36 (E): HA 4.431 4.431 4.884 -0.453 RESID 36 (E): C 174.618 174.618 175.033 -0.415 RESID 36 (E): CA 56.472 56.472 54.984 1.488 RESID 36 (E): CB 31.124 31.124 32.518 -1.394 RESID 36 (E): H 8.495 8.495 8.468 0.027 RESID 37 (V): N 119.808 119.808 122.401 -2.593 RESID 37 (V): HA 4.902 4.902 4.349 0.553 RESID 37 (V): C 174.285 174.285 175.183 -0.898 RESID 37 (V): CA 60.639 60.639 61.295 -0.656 RESID 37 (V): CB 34.612 34.612 32.579 2.033 RESID 37 (V): H 8.494 8.494 8.836 -0.342 RESID 38 (R): N 124.534 124.534 123.168 1.366 RESID 38 (R): HA 4.926 4.926 5.073 -0.147 RESID 38 (R): C 174.239 174.239 174.145 0.094 RESID 38 (R): CA 55.092 55.092 54.471 0.621 RESID 38 (R): CB 34.190 34.190 33.248 0.942 RESID 38 (R): H 8.652 8.652 8.922 -0.270 RESID 39 (V): N 121.231 121.231 124.707 -3.476 RESID 39 (V): HA 4.798 4.798 4.659 0.139 RESID 39 (V): C 173.357 173.357 174.788 -1.431 RESID 39 (V): CA 60.638 60.638 61.142 -0.504 RESID 39 (V): CB 34.294 34.294 32.648 1.646 RESID 39 (V): H 7.934 7.934 8.492 -0.558 RESID 40 (Y): N 122.262 122.262 128.550 -6.288 RESID 40 (Y): HA 5.154 5.154 5.028 0.126 RESID 40 (Y): C 175.124 175.124 174.922 0.202 RESID 40 (Y): CA 55.540 55.540 56.688 -1.148 RESID 40 (Y): CB 42.223 42.223 38.638 3.585 RESID 40 (Y): H 9.343 9.343 8.928 0.415 RESID 41 (N): N 121.684 121.684 124.625 -2.941 RESID 41 (N): HA 5.032 5.032 5.315 -0.283 RESID 41 (N): C 176.301 176.301 175.129 1.172 RESID 41 (N): CA 52.635 52.635 53.328 -0.693 RESID 41 (N): CB 39.836 39.836 39.667 0.169 RESID 41 (N): H 9.287 9.287 8.342 0.945 RESID 42 (I): N 119.462 119.462 125.949 -6.487 RESID 42 (I): HA 5.450 5.450 4.113 1.337 RESID 42 (I): C 176.450 176.450 176.345 0.105 RESID 42 (I): CA 60.513 60.513 63.649 -3.136 RESID 42 (I): CB 38.597 38.597 38.829 -0.232 RESID 42 (I): H 8.541 8.541 8.430 0.111 RESID 43 (S): N 118.212 118.212 113.750 4.462 RESID 43 (S): HA 4.729 4.729 4.425 0.304 RESID 43 (S): CA 58.598 58.598 58.467 0.131 RESID 43 (S): CB 66.262 66.262 63.650 2.612 RESID 43 (S): H 8.142 8.142 8.036 0.106 RESID 44 (G): C 174.414 174.414 174.528 -0.114 RESID 44 (G): CA 45.379 45.379 45.789 -0.410 RESID 45 (T): N 116.371 116.371 113.692 2.679 RESID 45 (T): HA 4.384 4.384 4.386 -0.002 RESID 45 (T): CA 61.814 61.814 61.779 0.035 RESID 45 (T): CB 69.787 69.787 70.163 -0.376 RESID 45 (T): H 8.298 8.298 7.906 0.392 RESID 47 (G): C 175.691 175.691 175.516 0.175 RESID 47 (G): CA 46.191 46.191 45.995 0.196 RESID 48 (A): N 121.957 121.957 123.936 -1.979 RESID 48 (A): HA 4.029 4.029 4.228 -0.199 RESID 48 (A): CA 55.402 55.402 53.953 1.449 RESID 48 (A): CB 18.492 18.492 18.147 0.345 RESID 48 (A): H 7.511 7.511 8.085 -0.574 RESID 49 (A): HA 3.984 3.984 3.937 0.047 RESID 49 (A): C 178.073 178.073 178.345 -0.272 RESID 49 (A): CA 54.861 54.861 54.856 0.005 RESID 49 (A): CB 18.689 18.689 18.966 -0.277 RESID 50 (A): N 122.654 122.654 119.411 3.243 RESID 50 (A): HA 3.989 3.989 4.065 -0.076 RESID 50 (A): C 179.642 179.642 178.948 0.694 RESID 50 (A): CA 55.851 55.851 53.967 1.884 RESID 50 (A): CB 17.788 17.788 18.467 -0.679 RESID 50 (A): H 7.965 7.965 8.051 -0.086 RESID 51 (R): N 116.659 116.659 118.619 -1.960 RESID 51 (R): HA 4.191 4.191 4.149 0.042 RESID 51 (R): C 179.931 179.931 177.755 2.176 RESID 51 (R): CA 59.512 59.512 57.809 1.703 RESID 51 (R): CB 30.463 30.463 29.608 0.855 RESID 51 (R): H 7.982 7.982 7.972 0.010 RESID 52 (T): N 117.745 117.745 112.273 5.472 RESID 52 (T): HA 4.162 4.162 3.960 0.202 RESID 52 (T): C 175.626 175.626 175.978 -0.352 RESID 52 (T): CA 68.565 68.565 65.934 2.631 RESID 52 (T): CB 70.787 70.787 68.491 2.296 RESID 52 (T): H 7.661 7.661 7.567 0.094 RESID 53 (A): N 123.939 123.939 123.781 0.158 RESID 53 (A): HA 3.886 3.886 3.970 -0.084 RESID 53 (A): C 179.013 179.013 178.825 0.188 RESID 53 (A): CA 56.197 56.197 54.307 1.889 RESID 53 (A): CB 18.717 18.717 18.573 0.144 RESID 53 (A): H 8.805 8.805 7.647 1.157 RESID 54 (D): N 118.351 118.351 119.143 -0.792 RESID 54 (D): HA 4.432 4.432 4.294 0.138 RESID 54 (D): C 179.376 179.376 177.990 1.386 RESID 54 (D): CA 58.007 58.007 57.377 0.630 RESID 54 (D): CB 40.242 40.242 41.041 -0.799 RESID 54 (D): H 8.327 8.327 7.647 0.680 RESID 55 (R): N 121.120 121.120 119.391 1.729 RESID 55 (R): HA 4.175 4.175 4.057 0.118 RESID 55 (R): C 179.550 179.550 178.568 0.982 RESID 55 (R): CA 59.285 59.285 59.146 0.139 RESID 55 (R): CB 30.320 30.320 30.163 0.157 RESID 55 (R): H 7.723 7.723 7.886 -0.163 RESID 56 (L): N 118.659 118.659 119.472 -0.813 RESID 56 (L): HA 4.332 4.332 3.832 0.500 RESID 56 (L): C 179.305 179.305 178.691 0.614 RESID 56 (L): CA 57.437 57.437 57.671 -0.234 RESID 56 (L): CB 41.287 41.287 41.149 0.138 RESID 56 (L): H 8.215 8.215 7.456 0.759 RESID 57 (K): N 122.713 122.713 120.394 2.319 RESID 57 (K): HA 4.513 4.513 4.052 0.461 RESID 57 (K): C 181.436 181.436 178.719 2.717 RESID 57 (K): CA 60.004 60.004 59.371 0.633 RESID 57 (K): CB 32.437 32.437 32.437 0.000 RESID 57 (K): H 8.914 8.914 7.954 0.960 RESID 58 (A): N 122.423 122.423 120.686 1.737 RESID 58 (A): HA 4.210 4.210 4.238 -0.028 RESID 58 (A): C 178.516 178.516 179.161 -0.645 RESID 58 (A): CA 55.069 55.069 54.351 0.718 RESID 58 (A): CB 17.909 17.909 18.359 -0.450 RESID 58 (A): H 8.026 8.026 7.788 0.238 RESID 59 (A): N 118.347 118.347 119.773 -1.426 RESID 59 (A): HA 4.486 4.486 4.386 0.100 RESID 59 (A): C 176.797 176.797 177.960 -1.163 RESID 59 (A): CA 51.758 51.758 52.427 -0.669 RESID 59 (A): CB 19.369 19.369 19.751 -0.382 RESID 59 (A): H 7.413 7.413 7.768 -0.355 RESID 60 (G): N 104.918 104.918 106.894 -1.976 RESID 60 (G): C 174.741 174.741 174.020 0.721 RESID 60 (G): CA 45.236 45.236 44.650 0.586 RESID 60 (G): H 7.694 7.694 7.699 -0.005 RESID 61 (F): N 118.862 118.862 119.522 -0.660 RESID 61 (F): HA 4.495 4.495 4.885 -0.390 RESID 61 (F): C 175.204 175.204 177.314 -2.110 RESID 61 (F): CA 58.483 58.483 56.523 1.960 RESID 61 (F): CB 39.163 39.163 39.685 -0.522 RESID 61 (F): H 7.879 7.879 8.179 -0.300 RESID 62 (T): N 121.319 121.319 118.102 3.217 RESID 62 (T): HA 4.303 4.303 4.129 0.174 RESID 62 (T): C 173.073 173.073 174.581 -1.508 RESID 62 (T): CA 69.389 69.389 65.661 3.728 RESID 62 (T): CB 62.478 62.478 69.219 -6.741 RESID 62 (T): H 9.493 9.493 8.854 0.639 RESID 63 (V): N 128.406 128.406 121.021 7.385 RESID 63 (V): HA 4.660 4.660 4.357 0.303 RESID 63 (V): C 177.267 177.267 174.194 3.073 RESID 63 (V): CA 60.099 60.099 61.618 -1.519 RESID 63 (V): CB 32.572 32.572 35.183 -2.611 RESID 63 (V): H 8.293 8.293 8.195 0.098 RESID 64 (T): N 118.495 118.495 116.337 2.158 RESID 64 (T): HA 4.350 4.350 5.136 -0.786 RESID 64 (T): CA 62.182 62.182 60.198 1.984 RESID 64 (T): CB 69.143 69.143 70.240 -1.097 RESID 64 (T): H 8.770 8.770 8.422 0.348 RESID 65 (D): HA 4.301 4.301 4.823 -0.522 RESID 65 (D): C 173.778 173.778 174.404 -0.626 RESID 65 (D): CA 54.287 54.287 53.021 1.266 RESID 65 (D): CB 44.018 44.018 43.961 0.057 RESID 66 (V): N 121.705 121.705 122.343 -0.638 RESID 66 (V): HA 4.863 4.863 4.608 0.255 RESID 66 (V): C 176.234 176.234 175.001 1.233 RESID 66 (V): CA 60.597 60.597 60.664 -0.067 RESID 66 (V): CB 34.120 34.120 34.671 -0.551 RESID 66 (V): H 7.849 7.849 8.307 -0.458 RESID 67 (G): N 112.050 112.050 117.925 -5.875 RESID 67 (G): CA 45.618 45.618 44.110 1.508 RESID 67 (G): H 8.151 8.151 8.146 0.005 RESID 68 (N): C 173.771 173.771 174.358 -0.587 RESID 68 (N): CA 53.062 53.062 52.963 0.099 RESID 68 (N): CB 39.832 39.832 37.427 2.405 RESID 69 (L): N 121.003 121.003 124.006 -3.003 RESID 69 (L): HA 4.537 4.537 4.644 -0.107 RESID 69 (L): C 174.751 174.751 174.950 -0.199 RESID 69 (L): CA 53.925 53.925 54.232 -0.307 RESID 69 (L): CB 47.313 47.313 46.375 0.938 RESID 69 (L): H 8.276 8.276 7.563 0.713 RESID 70 (S): N 116.269 116.269 118.546 -2.277 RESID 70 (S): C 173.777 173.777 174.178 -0.401 RESID 70 (S): CA 56.923 56.923 58.049 -1.126 RESID 70 (S): CB 63.219 63.219 62.878 0.341 RESID 70 (S): H 8.122 8.122 8.337 -0.215 RESID 71 (L): N 127.999 127.999 126.243 1.756 RESID 71 (L): HA 4.756 4.756 4.732 0.024 RESID 71 (L): CA 52.165 52.165 51.478 0.687 RESID 71 (L): CB 44.179 44.179 42.041 2.138 RESID 71 (L): H 8.293 8.293 7.828 0.465 RESID 72 (P): HA 4.360 4.360 4.209 0.151 RESID 72 (P): C 176.922 176.922 176.386 0.536 RESID 72 (P): CA 64.244 64.244 64.905 -0.661 RESID 72 (P): CB 32.466 32.466 31.735 0.731 RESID 73 (D): N 115.106 115.106 113.064 2.042 RESID 73 (D): HA 4.558 4.558 4.501 0.057 RESID 73 (D): C 175.809 175.809 174.631 1.178 RESID 73 (D): CA 55.145 55.145 54.053 1.092 RESID 73 (D): CB 40.778 40.778 40.861 -0.083 RESID 73 (D): H 8.431 8.431 8.482 -0.051 RESID 74 (V): N 122.218 122.218 121.784 0.434 RESID 74 (V): HA 3.966 3.966 4.097 -0.131 RESID 74 (V): C 175.339 175.339 174.964 0.375 RESID 74 (V): CA 63.871 63.871 62.351 1.520 RESID 74 (V): CB 32.075 32.075 31.285 0.790 RESID 74 (V): H 7.468 7.468 7.354 0.114 RESID 75 (A): N 128.630 128.630 130.689 -2.059 RESID 75 (A): HA 4.425 4.425 4.446 -0.021 RESID 75 (A): C 176.404 176.404 175.950 0.454 RESID 75 (A): CA 52.427 52.427 52.450 -0.023 RESID 75 (A): CB 20.471 20.471 19.871 0.600 RESID 75 (A): H 8.581 8.581 8.579 0.002 RESID 76 (A): N 120.481 120.481 121.950 -1.469 RESID 76 (A): HA 4.657 4.657 4.614 0.043 RESID 76 (A): C 175.925 175.925 176.988 -1.063 RESID 76 (A): CA 50.995 50.995 51.033 -0.038 RESID 76 (A): CB 22.365 22.365 19.678 2.687 RESID 76 (A): H 7.438 7.438 8.162 -0.724 RESID 77 (T): N 121.464 121.464 117.001 4.463 RESID 77 (T): HA 4.734 4.734 4.313 0.421 RESID 77 (T): C 174.143 174.143 173.924 0.219 RESID 77 (T): CA 63.914 63.914 62.791 1.123 RESID 77 (T): CB 70.070 70.070 68.371 1.699 RESID 77 (T): H 8.390 8.390 8.364 0.026 RESID 78 (T): N 123.538 123.538 124.504 -0.966 RESID 78 (T): HA 4.644 4.644 4.684 -0.040 RESID 78 (T): C 181.684 181.684 172.786 8.898 RESID 78 (T): CA 62.511 62.511 61.765 0.746 RESID 78 (T): CB 72.846 72.846 72.614 0.232 RESID 78 (T): H 8.355 8.355 8.336 0.019 RESID 79 (V): N 126.455 126.455 126.250 0.205 RESID 79 (V): HA 4.596 4.596 4.398 0.198 RESID 79 (V): C 173.702 173.702 174.755 -1.053 RESID 79 (V): CA 60.385 60.385 62.062 -1.677 RESID 79 (V): CB 33.089 33.089 31.753 1.336 RESID 79 (V): H 8.685 8.685 8.533 0.152 RESID 80 (Y): N 123.574 123.574 127.967 -4.393 RESID 80 (Y): HA 6.400 6.400 5.228 1.172 RESID 80 (Y): C 176.410 176.410 175.396 1.014 RESID 80 (Y): CA 56.608 56.608 56.175 0.433 RESID 80 (Y): CB 42.567 42.567 38.907 3.659 RESID 80 (Y): H 9.702 9.702 8.971 0.731 RESID 81 (Y): N 117.754 117.754 119.705 -1.951 RESID 81 (Y): HA 5.474 5.474 5.091 0.383 RESID 81 (Y): C 173.237 173.237 174.453 -1.216 RESID 81 (Y): CA 55.498 55.498 55.280 0.218 RESID 81 (Y): CB 42.249 42.249 40.493 1.756 RESID 81 (Y): H 8.221 8.221 8.238 -0.017 RESID 82 (T): N 111.056 111.056 116.605 -5.549 RESID 82 (T): HA 4.724 4.724 4.579 0.145 RESID 82 (T): C 174.521 174.521 174.331 0.190 RESID 82 (T): CA 60.896 60.896 60.237 0.659 RESID 82 (T): CB 71.506 71.506 70.369 1.137 RESID 82 (T): H 8.245 8.245 8.389 -0.144 RESID 83 (E): N 117.058 117.058 120.615 -3.557 RESID 83 (E): HA 4.477 4.477 4.428 0.049 RESID 83 (E): C 176.152 176.152 175.980 0.172 RESID 83 (E): CA 57.179 57.179 56.363 0.816 RESID 83 (E): CB 28.714 28.714 29.397 -0.683 RESID 83 (E): H 8.772 8.772 8.721 0.051 RESID 84 (V): N 123.039 123.039 121.596 1.443 RESID 84 (V): HA 3.894 3.894 3.823 0.071 RESID 84 (V): C 177.170 177.170 176.412 0.758 RESID 84 (V): CA 63.678 63.678 64.181 -0.504 RESID 84 (V): CB 32.474 32.474 31.171 1.303 RESID 84 (V): H 7.818 7.818 7.434 0.384 RESID 85 (E): N 129.351 129.351 127.648 1.703 RESID 85 (E): HA 3.892 3.892 3.934 -0.042 RESID 85 (E): CA 59.005 59.005 58.246 0.759 RESID 85 (E): CB 29.523 29.523 28.972 0.551 RESID 85 (E): H 8.796 8.796 8.821 -0.025 RESID 86 (G): C 176.321 176.321 173.558 2.763 RESID 86 (G): CA 45.876 45.876 45.293 0.583 RESID 87 (E): N 121.773 121.773 121.324 0.449 RESID 87 (E): HA 3.948 3.948 4.181 -0.233 RESID 87 (E): C 178.276 178.276 177.549 0.727 RESID 87 (E): CA 61.762 61.762 58.316 3.446 RESID 87 (E): CB 30.096 30.096 29.917 0.179 RESID 87 (E): H 8.133 8.133 8.007 0.126 RESID 88 (R): N 121.466 121.466 116.796 4.670 RESID 88 (R): HA 3.362 3.362 3.692 -0.330 RESID 88 (R): C 177.229 177.229 177.761 -0.532 RESID 88 (R): CA 59.493 59.493 58.665 0.828 RESID 88 (R): CB 29.059 29.059 29.271 -0.212 RESID 88 (R): H 9.132 9.132 8.300 0.832 RESID 89 (A): N 119.527 119.527 121.073 -1.546 RESID 89 (A): HA 4.183 4.183 4.198 -0.015 RESID 89 (A): C 181.949 181.949 179.077 2.872 RESID 89 (A): CA 55.282 55.282 54.594 0.688 RESID 89 (A): CB 18.128 18.128 18.161 -0.033 RESID 89 (A): H 8.388 8.388 7.611 0.777 RESID 90 (T): N 115.279 115.279 113.141 2.138 RESID 90 (T): HA 4.146 4.146 4.175 -0.029 RESID 90 (T): C 175.118 175.118 175.907 -0.789 RESID 90 (T): CA 66.607 66.607 64.247 2.360 RESID 90 (T): CB 68.971 68.971 68.599 0.372 RESID 90 (T): H 7.640 7.640 7.697 -0.057 RESID 91 (A): N 124.784 124.784 123.980 0.804 RESID 91 (A): HA 3.769 3.769 4.059 -0.290 RESID 91 (A): C 178.546 178.546 178.640 -0.094 RESID 91 (A): CA 55.552 55.552 54.952 0.600 RESID 91 (A): CB 19.253 19.253 18.466 0.787 RESID 91 (A): H 9.095 9.095 7.507 1.588 RESID 92 (D): N 118.310 118.310 120.142 -1.832 RESID 92 (D): HA 4.417 4.417 4.139 0.278 RESID 92 (D): C 179.053 179.053 178.011 1.042 RESID 92 (D): CA 57.642 57.642 57.795 -0.153 RESID 92 (D): CB 40.429 40.429 40.591 -0.162 RESID 92 (D): H 8.898 8.898 7.959 0.939 RESID 93 (A): N 122.980 122.980 121.271 1.709 RESID 93 (A): HA 4.274 4.274 3.936 0.338 RESID 93 (A): C 180.933 180.933 179.463 1.470 RESID 93 (A): CA 55.575 55.575 55.129 0.446 RESID 93 (A): CB 18.176 18.176 18.694 -0.518 RESID 93 (A): H 7.424 7.424 7.321 0.103 RESID 94 (V): N 123.968 123.968 118.298 5.670 RESID 94 (V): HA 2.944 2.944 3.565 -0.621 RESID 94 (V): C 178.269 178.269 178.223 0.046 RESID 94 (V): CA 66.399 66.399 67.129 -0.730 RESID 94 (V): CB 30.703 30.703 31.571 -0.868 RESID 94 (V): H 8.808 8.808 7.350 1.458 RESID 95 (G): N 108.282 108.282 105.790 2.492 RESID 95 (G): C 176.440 176.440 176.025 0.415 RESID 95 (G): CA 47.919 47.919 46.972 0.947 RESID 95 (G): H 9.355 9.355 8.393 0.962 RESID 96 (R): N 120.852 120.852 119.629 1.223 RESID 96 (R): HA 4.203 4.203 4.241 -0.038 RESID 96 (R): C 179.101 179.101 178.065 1.036 RESID 96 (R): CA 59.210 59.210 58.469 0.741 RESID 96 (R): CB 30.534 30.534 30.339 0.195 RESID 96 (R): H 8.112 8.112 7.750 0.362 RESID 97 (T): N 117.170 117.170 114.395 2.775 RESID 97 (T): HA 3.986 3.986 4.165 -0.179 RESID 97 (T): C 175.451 175.451 175.346 0.105 RESID 97 (T): CA 66.867 66.867 64.549 2.318 RESID 97 (T): CB 68.205 68.205 69.092 -0.887 RESID 97 (T): H 7.854 7.854 7.268 0.586 RESID 98 (L): N 115.294 115.294 121.116 -5.822 RESID 98 (L): HA 4.305 4.305 4.420 -0.115 RESID 98 (L): C 177.537 177.537 177.421 0.116 RESID 98 (L): CA 54.583 54.583 55.157 -0.574 RESID 98 (L): CB 43.373 43.373 42.952 0.421 RESID 98 (L): H 7.855 7.855 7.811 0.044 RESID 99 (G): N 111.931 111.931 106.942 4.989 RESID 99 (G): C 173.997 173.997 173.901 0.096 RESID 99 (G): CA 46.993 46.993 45.050 1.943 RESID 99 (G): H 8.101 8.101 7.760 0.341 RESID 100 (A): N 121.739 121.739 121.544 0.195 RESID 100 (A): HA 4.737 4.737 4.569 0.168 RESID 100 (A): C 175.351 175.351 175.612 -0.261 RESID 100 (A): CA 50.406 50.406 50.644 -0.238 RESID 100 (A): CB 23.959 23.959 21.218 2.741 RESID 100 (A): H 8.033 8.033 7.536 0.497 RESID 101 (A): N 122.895 122.895 124.252 -1.357 RESID 101 (A): HA 4.209 4.209 4.358 -0.149 RESID 101 (A): C 175.179 175.179 176.432 -1.253 RESID 101 (A): CA 52.737 52.737 52.108 0.629 RESID 101 (A): CB 19.814 19.814 19.382 0.432 RESID 101 (A): H 7.782 7.782 8.649 -0.867 RESID 102 (V): N 120.035 120.035 120.752 -0.717 RESID 102 (V): HA 5.054 5.054 4.906 0.148 RESID 102 (V): C 176.587 176.587 175.599 0.988 RESID 102 (V): CA 60.988 60.988 61.011 -0.024 RESID 102 (V): CB 33.725 33.725 31.813 1.912 RESID 102 (V): H 7.872 7.872 8.043 -0.171 RESID 103 (E): N 126.469 126.469 127.196 -0.727 RESID 103 (E): HA 4.879 4.879 4.531 0.348 RESID 103 (E): C 174.343 174.343 175.367 -1.024 RESID 103 (E): CA 54.351 54.351 54.220 0.131 RESID 103 (E): CB 35.595 35.595 32.663 2.932 RESID 103 (E): H 9.215 9.215 8.463 0.752 RESID 104 (L): N 123.109 123.109 119.883 3.226 RESID 104 (L): HA 3.591 3.591 3.798 -0.207 RESID 104 (L): C 178.379 178.379 179.090 -0.711 RESID 104 (L): CA 54.920 54.920 55.537 -0.617 RESID 104 (L): CB 42.910 42.910 42.312 0.598 RESID 104 (L): H 8.273 8.273 8.214 0.059 RESID 105 (R): N 119.790 119.790 120.041 -0.251 RESID 105 (R): HA 4.261 4.261 4.038 0.223 RESID 105 (R): C 177.043 177.043 176.442 0.601 RESID 105 (R): CA 59.310 59.310 58.542 0.768 RESID 105 (R): CB 32.077 32.077 30.186 1.891 RESID 105 (R): H 8.300 8.300 7.992 0.308 RESID 106 (L): N 122.431 122.431 115.372 7.059 RESID 106 (L): HA 4.398 4.398 4.030 0.368 RESID 106 (L): CA 54.701 54.701 54.513 0.188 RESID 106 (L): CB 42.469 42.469 40.498 1.971 RESID 106 (L): H 8.026 8.026 7.858 0.168 RESID 107 (P): HA 4.239 4.239 4.158 0.081 RESID 107 (P): C 179.627 179.627 178.115 1.512 RESID 107 (P): CA 65.898 65.898 65.375 0.523 RESID 107 (P): CB 31.519 31.519 31.759 -0.240 RESID 108 (E): N 116.744 116.744 118.089 -1.345 RESID 108 (E): HA 4.098 4.098 3.890 0.208 RESID 108 (E): C 176.957 176.957 178.536 -1.579 RESID 108 (E): CA 59.584 59.584 59.272 0.312 RESID 108 (E): CB 29.157 29.157 28.407 0.750 RESID 108 (E): H 9.605 9.605 8.195 1.410 RESID 109 (L): N 116.575 116.575 118.695 -2.120 RESID 109 (L): HA 4.530 4.530 4.032 0.498 RESID 109 (L): C 177.894 177.894 177.960 -0.066 RESID 109 (L): CA 53.489 53.489 56.725 -3.236 RESID 109 (L): CB 42.241 42.241 42.038 0.203 RESID 109 (L): H 7.630 7.630 7.467 0.163 RESID 110 (S): N 117.031 117.031 111.734 5.297 RESID 110 (S): HA 3.943 3.943 4.326 -0.383 RESID 110 (S): C 174.273 174.273 175.102 -0.829 RESID 110 (S): CA 59.543 59.543 59.984 -0.441 RESID 110 (S): CB 63.609 63.609 63.178 0.431 RESID 110 (S): H 7.757 7.757 7.435 0.322 RESID 111 (D): N 117.804 117.804 120.258 -2.454 RESID 111 (D): HA 4.582 4.582 4.542 0.040 RESID 111 (D): C 176.760 176.760 175.859 0.901 RESID 111 (D): CA 53.976 53.976 55.883 -1.907 RESID 111 (D): CB 40.183 40.183 41.718 -1.535 RESID 111 (D): H 8.315 8.315 7.590 0.725 RESID 112 (Q): N 119.300 119.300 117.722 1.578 RESID 112 (Q): HA 4.300 4.300 4.519 -0.219 RESID 112 (Q): CA 55.014 55.014 52.752 2.262 RESID 112 (Q): CB 26.568 26.568 28.429 -1.861 RESID 112 (Q): H 7.212 7.212 7.323 -0.111 RESID 114 (P): HA 4.527 4.527 4.260 0.267 RESID 114 (P): C 175.464 175.464 176.765 -1.301 RESID 114 (P): CA 64.069 64.069 63.550 0.519 RESID 114 (P): CB 32.447 32.447 32.263 0.184 RESID 115 (G): N 113.817 113.817 105.444 8.373 RESID 115 (G): C 173.552 173.552 173.266 0.286 RESID 115 (G): CA 43.953 43.953 44.296 -0.343 RESID 115 (G): H 8.443 8.443 8.039 0.404 RESID 116 (V): N 122.049 122.049 121.957 0.092 RESID 116 (V): HA 4.131 4.131 4.120 0.011 RESID 116 (V): C 174.533 174.533 175.339 -0.806 RESID 116 (V): CA 63.916 63.916 63.599 0.317 RESID 116 (V): CB 32.342 32.342 32.682 -0.340 RESID 116 (V): H 8.957 8.957 8.159 0.798 RESID 117 (I): N 126.102 126.102 126.943 -0.841 RESID 117 (I): HA 4.939 4.939 5.328 -0.389 RESID 117 (I): C 174.181 174.181 174.462 -0.281 RESID 117 (I): CA 60.069 60.069 58.953 1.117 RESID 117 (I): CB 42.368 42.368 38.941 3.427 RESID 117 (I): H 7.863 7.863 8.497 -0.634 RESID 118 (V): N 127.665 127.665 128.736 -1.071 RESID 118 (V): HA 4.924 4.924 4.403 0.521 RESID 118 (V): C 175.224 175.224 174.287 0.937 RESID 118 (V): CA 60.580 60.580 60.917 -0.337 RESID 118 (V): CB 33.945 33.945 32.510 1.435 RESID 118 (V): H 9.348 9.348 8.462 0.886 RESID 119 (V): N 121.828 121.828 130.808 -8.980 RESID 119 (V): HA 5.563 5.563 4.873 0.690 RESID 119 (V): C 174.425 174.425 175.247 -0.822 RESID 119 (V): CA 58.691 58.691 61.904 -3.213 RESID 119 (V): CB 32.886 32.886 33.249 -0.363 RESID 119 (V): H 9.096 9.096 8.618 0.478 RESID 120 (V): N 120.260 120.260 127.916 -7.656 RESID 120 (V): HA 4.818 4.818 4.499 0.319 RESID 120 (V): C 175.649 175.649 174.498 1.151 RESID 120 (V): CA 60.631 60.631 60.943 -0.312 RESID 120 (V): CB 34.550 34.550 34.836 -0.285 RESID 120 (V): H 8.809 8.809 8.976 -0.167 RESID 121 (T): N 114.564 114.564 120.411 -5.847 RESID 121 (T): HA 4.428 4.428 4.510 -0.082 RESID 121 (T): C 173.833 173.833 174.390 -0.557 RESID 121 (T): CA 60.834 60.834 60.724 0.110 RESID 121 (T): CB 69.413 69.413 70.818 -1.405 RESID 121 (T): H 7.859 7.859 8.486 -0.627 N HA C CA CB H RESID 7 (E): 1.029 0.473 -0.004 -0.769 0.303 -0.067 RESID 8 (D): 1.773 0.324 -0.128 -1.015 0.741 0.216 RESID 9 (D): 2.624 0.344 ----- -0.156 0.503 -0.044 RESID 11 (S): ----- ----- 1.314 1.097 -1.016 ----- RESID 12 (A): -2.848 -0.326 1.987 0.608 -0.988 -0.358 RESID 13 (I): -2.983 -0.516 ----- 0.368 -1.399 -1.116 RESID 14 (S): -2.079 ----- ----- ----- ----- -0.375 RESID 21 (A): ----- -0.211 0.668 -0.102 -0.096 ----- RESID 22 (A): 1.408 -0.226 ----- -0.515 0.102 -0.563 RESID 28 (V): ----- -0.488 1.720 0.967 -1.414 ----- RESID 29 (K): 1.260 -0.059 ----- -0.397 -0.369 0.134 RESID 30 (P): ----- -0.152 0.476 -0.130 -0.312 ----- RESID 31 (A): -0.952 -0.120 0.394 0.582 -0.121 -0.163 RESID 32 (A): 1.869 0.126 ----- -0.322 -1.240 -0.096 RESID 33 (P): ----- -0.075 0.081 -0.057 -0.414 ----- RESID 34 (R): -3.863 0.084 -0.346 -1.733 0.545 -0.311 RESID 35 (A): 4.478 -0.050 1.380 -0.360 -0.970 0.088 RESID 36 (E): -3.568 -0.453 -0.415 1.488 -1.394 0.027 RESID 37 (V): -2.593 0.553 -0.898 -0.656 2.033 -0.342 RESID 38 (R): 1.366 -0.147 0.094 0.621 0.942 -0.270 RESID 39 (V): -3.476 0.139 -1.431 -0.504 1.646 -0.558 RESID 40 (Y): -6.288 0.126 0.202 -1.148 3.585 0.415 RESID 41 (N): -2.941 -0.283 1.172 -0.693 0.169 0.945 RESID 42 (I): -6.487 1.337 0.105 -3.136 -0.232 0.111 RESID 43 (S): 4.462 0.304 ----- 0.131 2.612 0.106 RESID 44 (G): ----- ----- -0.114 -0.410 ----- ----- RESID 45 (T): 2.679 -0.002 ----- 0.035 -0.376 0.392 RESID 47 (G): ----- ----- 0.175 0.196 ----- ----- RESID 48 (A): -1.979 -0.199 ----- 1.449 0.345 -0.574 RESID 49 (A): ----- 0.047 -0.272 0.005 -0.277 ----- RESID 50 (A): 3.243 -0.076 0.694 1.884 -0.679 -0.086 RESID 51 (R): -1.960 0.042 2.176 1.703 0.855 0.010 RESID 52 (T): 5.472 0.202 -0.352 2.631 2.296 0.094 RESID 53 (A): 0.158 -0.084 0.188 1.889 0.144 1.157 RESID 54 (D): -0.792 0.138 1.386 0.630 -0.799 0.680 RESID 55 (R): 1.729 0.118 0.982 0.139 0.157 -0.163 RESID 56 (L): -0.813 0.500 0.614 -0.234 0.138 0.759 RESID 57 (K): 2.319 0.461 2.717 0.633 0.000 0.960 RESID 58 (A): 1.737 -0.028 -0.645 0.718 -0.450 0.238 RESID 59 (A): -1.426 0.100 -1.163 -0.669 -0.382 -0.355 RESID 60 (G): -1.976 ----- 0.721 0.586 ----- -0.005 RESID 61 (F): -0.660 -0.390 -2.110 1.960 -0.522 -0.300 RESID 62 (T): 3.217 0.174 -1.508 3.728 -6.741 0.639 RESID 63 (V): 7.385 0.303 3.073 -1.519 -2.611 0.098 RESID 64 (T): 2.158 -0.786 ----- 1.984 -1.097 0.348 RESID 65 (D): ----- -0.522 -0.626 1.266 0.057 ----- RESID 66 (V): -0.638 0.255 1.233 -0.067 -0.551 -0.458 RESID 67 (G): -5.875 ----- ----- 1.508 ----- 0.005 RESID 68 (N): ----- ----- -0.587 0.099 2.405 ----- RESID 69 (L): -3.003 -0.107 -0.199 -0.307 0.938 0.713 RESID 70 (S): -2.277 ----- -0.401 -1.126 0.341 -0.215 RESID 71 (L): 1.756 0.024 ----- 0.687 2.138 0.465 RESID 72 (P): ----- 0.151 0.536 -0.661 0.731 ----- RESID 73 (D): 2.042 0.057 1.178 1.092 -0.083 -0.051 RESID 74 (V): 0.434 -0.131 0.375 1.520 0.790 0.114 RESID 75 (A): -2.059 -0.021 0.454 -0.023 0.600 0.002 RESID 76 (A): -1.469 0.043 -1.063 -0.038 2.687 -0.724 RESID 77 (T): 4.463 0.421 0.219 1.123 1.699 0.026 RESID 78 (T): -0.966 -0.040 8.898 0.746 0.232 0.019 RESID 79 (V): 0.205 0.198 -1.053 -1.677 1.336 0.152 RESID 80 (Y): -4.393 1.172 1.014 0.433 3.659 0.731 RESID 81 (Y): -1.951 0.383 -1.216 0.218 1.756 -0.017 RESID 82 (T): -5.549 0.145 0.190 0.659 1.137 -0.144 RESID 83 (E): -3.557 0.049 0.172 0.816 -0.683 0.051 RESID 84 (V): 1.443 0.071 0.758 -0.504 1.303 0.384 RESID 85 (E): 1.703 -0.042 ----- 0.759 0.551 -0.025 RESID 86 (G): ----- ----- 2.763 0.583 ----- ----- RESID 87 (E): 0.449 -0.233 0.727 3.446 0.179 0.126 RESID 88 (R): 4.670 -0.330 -0.532 0.828 -0.212 0.832 RESID 89 (A): -1.546 -0.015 2.872 0.688 -0.033 0.777 RESID 90 (T): 2.138 -0.029 -0.789 2.360 0.372 -0.057 RESID 91 (A): 0.804 -0.290 -0.094 0.600 0.787 1.588 RESID 92 (D): -1.832 0.278 1.042 -0.153 -0.162 0.939 RESID 93 (A): 1.709 0.338 1.470 0.446 -0.518 0.103 RESID 94 (V): 5.670 -0.621 0.046 -0.730 -0.868 1.458 RESID 95 (G): 2.492 ----- 0.415 0.947 ----- 0.962 RESID 96 (R): 1.223 -0.038 1.036 0.741 0.195 0.362 RESID 97 (T): 2.775 -0.179 0.105 2.318 -0.887 0.586 RESID 98 (L): -5.822 -0.115 0.116 -0.574 0.421 0.044 RESID 99 (G): 4.989 ----- 0.096 1.943 ----- 0.341 RESID 100 (A): 0.195 0.168 -0.261 -0.238 2.741 0.497 RESID 101 (A): -1.357 -0.149 -1.253 0.629 0.432 -0.867 RESID 102 (V): -0.717 0.148 0.988 -0.024 1.912 -0.171 RESID 103 (E): -0.727 0.348 -1.024 0.131 2.932 0.752 RESID 104 (L): 3.226 -0.207 -0.711 -0.617 0.598 0.059 RESID 105 (R): -0.251 0.223 0.601 0.768 1.891 0.308 RESID 106 (L): 7.059 0.368 ----- 0.188 1.971 0.168 RESID 107 (P): ----- 0.081 1.512 0.523 -0.240 ----- RESID 108 (E): -1.345 0.208 -1.579 0.312 0.750 1.410 RESID 109 (L): -2.120 0.498 -0.066 -3.236 0.203 0.163 RESID 110 (S): 5.297 -0.383 -0.829 -0.441 0.431 0.322 RESID 111 (D): -2.454 0.040 0.901 -1.907 -1.535 0.725 RESID 112 (Q): 1.578 -0.219 ----- 2.262 -1.861 -0.111 RESID 114 (P): ----- 0.267 -1.301 0.519 0.184 ----- RESID 115 (G): 8.373 ----- 0.286 -0.343 ----- 0.404 RESID 116 (V): 0.092 0.011 -0.806 0.317 -0.340 0.798 RESID 117 (I): -0.841 -0.389 -0.281 1.117 3.427 -0.634 RESID 118 (V): -1.071 0.521 0.937 -0.337 1.435 0.886 RESID 119 (V): -8.980 0.690 -0.822 -3.213 -0.363 0.478 RESID 120 (V): -7.656 0.319 1.151 -0.312 -0.285 -0.167 RESID 121 (T): -5.847 -0.082 -0.557 0.110 -1.405 -0.627 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 87 Average Difference: 0.079 +/- 3.430 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 101 Average Difference: -0.060 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.431 ppm Count: 87 Average Difference: -0.331 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 101 Average Difference: -0.273 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.466 ppm Count: 93 Average Difference: -0.284 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 87 Average Difference: -0.174 +/- 0.520 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.727 -1.062 RESID 6 (S): CA 58.745 58.745 58.579 0.166 RESID 6 (S): CB 63.870 63.870 63.853 0.017 RESID 7 (E): N 122.278 122.278 122.127 0.151 RESID 7 (E): HA 4.728 4.728 4.161 0.567 RESID 7 (E): C 176.279 176.279 176.634 -0.355 RESID 7 (E): CA 56.894 56.894 58.237 -1.343 RESID 7 (E): CB 30.209 30.209 29.363 0.845 RESID 7 (E): H 8.475 8.475 8.432 0.043 RESID 8 (D): N 120.753 120.753 117.976 2.777 RESID 8 (D): HA 4.709 4.709 4.647 0.062 RESID 8 (D): C 176.070 176.070 175.353 0.717 RESID 8 (D): CA 54.366 54.366 53.016 1.350 RESID 8 (D): CB 41.459 41.459 40.172 1.287 RESID 8 (D): H 8.206 8.206 8.134 0.072 RESID 9 (D): N 121.430 121.430 122.098 -0.668 RESID 9 (D): HA 4.703 4.703 4.593 0.110 RESID 9 (D): CA 54.444 54.444 54.501 -0.057 RESID 9 (D): CB 41.220 41.220 40.361 0.859 RESID 9 (D): H 8.256 8.256 7.660 0.596 RESID 11 (S): C 174.517 174.517 173.070 1.447 RESID 11 (S): CA 59.364 59.364 58.780 0.584 RESID 11 (S): CB 63.989 63.989 63.644 0.345 RESID 12 (A): N 125.500 125.500 127.281 -1.781 RESID 12 (A): HA 4.356 4.356 4.680 -0.324 RESID 12 (A): C 177.811 177.811 175.269 2.542 RESID 12 (A): CA 52.815 52.815 51.981 0.834 RESID 12 (A): CB 19.204 19.204 20.106 -0.902 RESID 12 (A): H 8.087 8.087 8.622 -0.535 RESID 13 (I): N 119.045 119.045 121.012 -1.967 RESID 13 (I): HA 4.193 4.193 4.325 -0.132 RESID 13 (I): CA 61.163 61.163 61.527 -0.364 RESID 13 (I): CB 38.721 38.721 39.347 -0.626 RESID 13 (I): H 7.938 7.938 8.215 -0.277 RESID 14 (S): N 119.662 119.662 123.435 -3.773 RESID 14 (S): H 8.339 8.339 8.357 -0.018 RESID 21 (A): HA 4.286 4.286 4.984 -0.698 RESID 21 (A): C 177.013 177.013 175.640 1.373 RESID 21 (A): CA 51.585 51.585 51.082 0.503 RESID 21 (A): CB 19.339 19.339 20.887 -1.548 RESID 22 (A): N 124.579 124.579 125.445 -0.866 RESID 22 (A): HA 4.725 4.725 4.630 0.095 RESID 22 (A): CA 50.310 50.310 50.844 -0.534 RESID 22 (A): CB 18.232 18.232 18.421 -0.189 RESID 22 (A): H 8.182 8.182 8.336 -0.154 RESID 28 (V): HA 4.135 4.135 4.354 -0.219 RESID 28 (V): C 175.779 175.779 175.246 0.533 RESID 28 (V): CA 62.167 62.167 61.873 0.294 RESID 28 (V): CB 32.681 32.681 33.201 -0.520 RESID 29 (K): N 126.858 126.858 128.111 -1.253 RESID 29 (K): HA 4.712 4.712 4.722 -0.010 RESID 29 (K): CA 54.135 54.135 54.195 -0.060 RESID 29 (K): CB 32.646 32.646 32.464 0.182 RESID 29 (K): H 8.346 8.346 8.319 0.027 RESID 30 (P): HA 4.402 4.402 4.279 0.123 RESID 30 (P): C 176.435 176.435 175.793 0.642 RESID 30 (P): CA 62.776 62.776 62.688 0.088 RESID 30 (P): CB 32.154 32.154 32.153 0.001 RESID 31 (A): N 124.680 124.680 122.840 1.840 RESID 31 (A): HA 4.347 4.347 3.865 0.482 RESID 31 (A): C 176.860 176.860 176.587 0.273 RESID 31 (A): CA 52.316 52.316 51.675 0.641 RESID 31 (A): CB 19.398 19.398 19.755 -0.357 RESID 31 (A): H 8.324 8.324 8.275 0.049 RESID 32 (A): N 125.011 125.011 122.758 2.253 RESID 32 (A): HA 4.736 4.736 4.595 0.141 RESID 32 (A): CA 50.487 50.487 50.530 -0.043 RESID 32 (A): CB 18.203 18.203 19.552 -1.349 RESID 32 (A): H 8.246 8.246 7.850 0.396 RESID 33 (P): HA 4.466 4.466 4.850 -0.384 RESID 33 (P): C 176.834 176.834 176.020 0.814 RESID 33 (P): CA 62.825 62.825 62.950 -0.125 RESID 33 (P): CB 31.995 31.995 32.409 -0.414 RESID 34 (R): N 121.170 121.170 122.648 -1.478 RESID 34 (R): HA 4.386 4.386 4.509 -0.123 RESID 34 (R): C 175.853 175.853 175.137 0.716 RESID 34 (R): CA 55.912 55.912 55.808 0.104 RESID 34 (R): CB 31.672 31.672 31.635 0.037 RESID 34 (R): H 8.349 8.349 9.044 -0.695 RESID 35 (A): N 124.878 124.878 120.875 4.003 RESID 35 (A): HA 4.612 4.612 4.537 0.075 RESID 35 (A): C 176.170 176.170 174.682 1.488 RESID 35 (A): CA 51.566 51.566 50.399 1.167 RESID 35 (A): CB 20.722 20.722 20.980 -0.258 RESID 35 (A): H 8.008 8.008 7.597 0.411 RESID 36 (E): N 119.776 119.776 119.101 0.675 RESID 36 (E): HA 4.431 4.431 4.695 -0.264 RESID 36 (E): C 174.618 174.618 174.666 -0.048 RESID 36 (E): CA 56.472 56.472 55.288 1.184 RESID 36 (E): CB 31.124 31.124 32.573 -1.449 RESID 36 (E): H 8.495 8.495 8.601 -0.106 RESID 37 (V): N 119.808 119.808 123.120 -3.312 RESID 37 (V): HA 4.902 4.902 4.751 0.151 RESID 37 (V): C 174.285 174.285 174.067 0.218 RESID 37 (V): CA 60.639 60.639 61.115 -0.476 RESID 37 (V): CB 34.612 34.612 34.550 0.062 RESID 37 (V): H 8.494 8.494 8.440 0.054 RESID 38 (R): N 124.534 124.534 125.997 -1.463 RESID 38 (R): HA 4.926 4.926 5.198 -0.272 RESID 38 (R): C 174.239 174.239 175.050 -0.811 RESID 38 (R): CA 55.092 55.092 54.127 0.965 RESID 38 (R): CB 34.190 34.190 32.654 1.536 RESID 38 (R): H 8.652 8.652 8.792 -0.140 RESID 39 (V): N 121.231 121.231 125.726 -4.495 RESID 39 (V): HA 4.798 4.798 4.476 0.322 RESID 39 (V): C 173.357 173.357 174.043 -0.686 RESID 39 (V): CA 60.638 60.638 61.720 -1.082 RESID 39 (V): CB 34.294 34.294 32.553 1.741 RESID 39 (V): H 7.934 7.934 8.392 -0.458 RESID 40 (Y): N 122.262 122.262 126.081 -3.819 RESID 40 (Y): HA 5.154 5.154 5.021 0.133 RESID 40 (Y): C 175.124 175.124 174.768 0.356 RESID 40 (Y): CA 55.540 55.540 55.856 -0.316 RESID 40 (Y): CB 42.223 42.223 41.538 0.685 RESID 40 (Y): H 9.343 9.343 8.862 0.481 RESID 41 (N): N 121.684 121.684 121.641 0.043 RESID 41 (N): HA 5.032 5.032 5.234 -0.202 RESID 41 (N): C 176.301 176.301 176.189 0.112 RESID 41 (N): CA 52.635 52.635 52.733 -0.098 RESID 41 (N): CB 39.836 39.836 41.275 -1.439 RESID 41 (N): H 9.287 9.287 8.429 0.858 RESID 42 (I): N 119.462 119.462 125.470 -6.008 RESID 42 (I): HA 5.450 5.450 4.289 1.161 RESID 42 (I): C 176.450 176.450 177.000 -0.550 RESID 42 (I): CA 60.513 60.513 63.595 -3.082 RESID 42 (I): CB 38.597 38.597 38.697 -0.100 RESID 42 (I): H 8.541 8.541 8.485 0.056 RESID 43 (S): N 118.212 118.212 113.842 4.370 RESID 43 (S): HA 4.729 4.729 4.560 0.169 RESID 43 (S): CA 58.598 58.598 58.909 -0.311 RESID 43 (S): CB 66.262 66.262 64.780 1.482 RESID 43 (S): H 8.142 8.142 7.996 0.146 RESID 44 (G): C 174.414 174.414 175.134 -0.720 RESID 44 (G): CA 45.379 45.379 46.208 -0.829 RESID 45 (T): N 116.371 116.371 114.458 1.913 RESID 45 (T): HA 4.384 4.384 4.220 0.164 RESID 45 (T): CA 61.814 61.814 63.767 -1.953 RESID 45 (T): CB 69.787 69.787 69.646 0.141 RESID 45 (T): H 8.298 8.298 8.090 0.208 RESID 47 (G): C 175.691 175.691 174.912 0.779 RESID 47 (G): CA 46.191 46.191 45.888 0.303 RESID 48 (A): N 121.957 121.957 124.891 -2.934 RESID 48 (A): HA 4.029 4.029 4.116 -0.087 RESID 48 (A): CA 55.402 55.402 54.667 0.735 RESID 48 (A): CB 18.492 18.492 18.501 -0.009 RESID 48 (A): H 7.511 7.511 8.199 -0.688 RESID 49 (A): HA 3.984 3.984 4.038 -0.054 RESID 49 (A): C 178.073 178.073 179.780 -1.707 RESID 49 (A): CA 54.861 54.861 55.080 -0.219 RESID 49 (A): CB 18.689 18.689 18.225 0.464 RESID 50 (A): N 122.654 122.654 120.415 2.239 RESID 50 (A): HA 3.989 3.989 3.923 0.066 RESID 50 (A): C 179.642 179.642 179.171 0.471 RESID 50 (A): CA 55.851 55.851 54.597 1.254 RESID 50 (A): CB 17.788 17.788 18.301 -0.513 RESID 50 (A): H 7.965 7.965 8.225 -0.260 RESID 51 (R): N 116.659 116.659 118.289 -1.630 RESID 51 (R): HA 4.191 4.191 4.385 -0.194 RESID 51 (R): C 179.931 179.931 178.755 1.176 RESID 51 (R): CA 59.512 59.512 58.353 1.159 RESID 51 (R): CB 30.463 30.463 29.912 0.551 RESID 51 (R): H 7.982 7.982 7.977 0.005 RESID 52 (T): N 117.745 117.745 111.993 5.752 RESID 52 (T): HA 4.162 4.162 4.204 -0.042 RESID 52 (T): C 175.626 175.626 175.804 -0.178 RESID 52 (T): CA 68.565 68.565 65.113 3.452 RESID 52 (T): CB 70.787 70.787 68.672 2.115 RESID 52 (T): H 7.661 7.661 7.964 -0.303 RESID 53 (A): N 123.939 123.939 124.072 -0.133 RESID 53 (A): HA 3.886 3.886 4.213 -0.327 RESID 53 (A): C 179.013 179.013 179.112 -0.099 RESID 53 (A): CA 56.197 56.197 54.407 1.790 RESID 53 (A): CB 18.717 18.717 18.486 0.231 RESID 53 (A): H 8.805 8.805 7.209 1.596 RESID 54 (D): N 118.351 118.351 118.952 -0.601 RESID 54 (D): HA 4.432 4.432 4.286 0.146 RESID 54 (D): C 179.376 179.376 178.463 0.913 RESID 54 (D): CA 58.007 58.007 57.994 0.013 RESID 54 (D): CB 40.242 40.242 40.537 -0.295 RESID 54 (D): H 8.327 8.327 7.960 0.367 RESID 55 (R): N 121.120 121.120 119.535 1.585 RESID 55 (R): HA 4.175 4.175 4.131 0.044 RESID 55 (R): C 179.550 179.550 178.553 0.997 RESID 55 (R): CA 59.285 59.285 58.828 0.457 RESID 55 (R): CB 30.320 30.320 29.757 0.563 RESID 55 (R): H 7.723 7.723 7.837 -0.114 RESID 56 (L): N 118.659 118.659 119.603 -0.944 RESID 56 (L): HA 4.332 4.332 4.152 0.180 RESID 56 (L): C 179.305 179.305 178.659 0.646 RESID 56 (L): CA 57.437 57.437 57.857 -0.420 RESID 56 (L): CB 41.287 41.287 41.875 -0.588 RESID 56 (L): H 8.215 8.215 7.674 0.541 RESID 57 (K): N 122.713 122.713 119.380 3.333 RESID 57 (K): HA 4.513 4.513 3.958 0.555 RESID 57 (K): C 181.436 181.436 178.828 2.608 RESID 57 (K): CA 60.004 60.004 59.208 0.796 RESID 57 (K): CB 32.437 32.437 32.502 -0.065 RESID 57 (K): H 8.914 8.914 7.603 1.311 RESID 58 (A): N 122.423 122.423 121.425 0.998 RESID 58 (A): HA 4.210 4.210 4.198 0.012 RESID 58 (A): C 178.516 178.516 179.132 -0.616 RESID 58 (A): CA 55.069 55.069 54.400 0.669 RESID 58 (A): CB 17.909 17.909 18.402 -0.493 RESID 58 (A): H 8.026 8.026 7.832 0.194 RESID 59 (A): N 118.347 118.347 119.029 -0.682 RESID 59 (A): HA 4.486 4.486 4.096 0.390 RESID 59 (A): C 176.797 176.797 177.623 -0.826 RESID 59 (A): CA 51.758 51.758 52.570 -0.812 RESID 59 (A): CB 19.369 19.369 19.664 -0.295 RESID 59 (A): H 7.413 7.413 7.790 -0.377 RESID 60 (G): N 104.918 104.918 105.059 -0.141 RESID 60 (G): C 174.741 174.741 174.155 0.586 RESID 60 (G): CA 45.236 45.236 45.329 -0.093 RESID 60 (G): H 7.694 7.694 7.682 0.012 RESID 61 (F): N 118.862 118.862 121.420 -2.558 RESID 61 (F): HA 4.495 4.495 4.975 -0.480 RESID 61 (F): C 175.204 175.204 175.511 -0.307 RESID 61 (F): CA 58.483 58.483 56.334 2.149 RESID 61 (F): CB 39.163 39.163 39.591 -0.428 RESID 61 (F): H 7.879 7.879 7.456 0.423 RESID 62 (T): N 121.319 121.319 111.835 9.484 RESID 62 (T): HA 4.303 4.303 4.018 0.285 RESID 62 (T): C 173.073 173.073 174.828 -1.755 RESID 62 (T): CA 69.389 69.389 62.956 6.433 RESID 62 (T): CB 62.478 62.478 68.714 -6.236 RESID 62 (T): H 9.493 9.493 8.508 0.985 RESID 63 (V): N 128.406 128.406 123.470 4.936 RESID 63 (V): HA 4.660 4.660 3.978 0.682 RESID 63 (V): C 177.267 177.267 176.147 1.120 RESID 63 (V): CA 60.099 60.099 62.821 -2.721 RESID 63 (V): CB 32.572 32.572 29.556 3.016 RESID 63 (V): H 8.293 8.293 8.479 -0.186 RESID 64 (T): N 118.495 118.495 125.821 -7.326 RESID 64 (T): HA 4.350 4.350 5.040 -0.690 RESID 64 (T): CA 62.182 62.182 62.342 -0.160 RESID 64 (T): CB 69.143 69.143 68.869 0.274 RESID 64 (T): H 8.770 8.770 8.033 0.737 RESID 65 (D): HA 4.301 4.301 4.938 -0.637 RESID 65 (D): C 173.778 173.778 174.309 -0.531 RESID 65 (D): CA 54.287 54.287 53.897 0.390 RESID 65 (D): CB 44.018 44.018 43.572 0.446 RESID 66 (V): N 121.705 121.705 119.887 1.818 RESID 66 (V): HA 4.863 4.863 4.808 0.055 RESID 66 (V): C 176.234 176.234 176.021 0.213 RESID 66 (V): CA 60.597 60.597 60.518 0.079 RESID 66 (V): CB 34.120 34.120 35.459 -1.339 RESID 66 (V): H 7.849 7.849 8.364 -0.515 RESID 67 (G): N 112.050 112.050 114.849 -2.799 RESID 67 (G): CA 45.618 45.618 45.629 -0.011 RESID 67 (G): H 8.151 8.151 8.730 -0.579 RESID 68 (N): C 173.771 173.771 173.696 0.075 RESID 68 (N): CA 53.062 53.062 52.939 0.123 RESID 68 (N): CB 39.832 39.832 41.880 -2.048 RESID 69 (L): N 121.003 121.003 121.756 -0.753 RESID 69 (L): HA 4.537 4.537 4.679 -0.142 RESID 69 (L): C 174.751 174.751 174.527 0.224 RESID 69 (L): CA 53.925 53.925 53.696 0.229 RESID 69 (L): CB 47.313 47.313 45.873 1.440 RESID 69 (L): H 8.276 8.276 8.648 -0.372 RESID 70 (S): N 116.269 116.269 119.599 -3.330 RESID 70 (S): C 173.777 173.777 173.856 -0.079 RESID 70 (S): CA 56.923 56.923 57.918 -0.995 RESID 70 (S): CB 63.219 63.219 62.754 0.465 RESID 70 (S): H 8.122 8.122 8.535 -0.413 RESID 71 (L): N 127.999 127.999 127.360 0.639 RESID 71 (L): HA 4.756 4.756 4.930 -0.174 RESID 71 (L): CA 52.165 52.165 52.029 0.136 RESID 71 (L): CB 44.179 44.179 42.801 1.378 RESID 71 (L): H 8.293 8.293 7.961 0.332 RESID 72 (P): HA 4.360 4.360 4.455 -0.095 RESID 72 (P): C 176.922 176.922 177.141 -0.219 RESID 72 (P): CA 64.244 64.244 64.159 0.085 RESID 72 (P): CB 32.466 32.466 31.994 0.472 RESID 73 (D): N 115.106 115.106 119.345 -4.239 RESID 73 (D): HA 4.558 4.558 4.497 0.061 RESID 73 (D): C 175.809 175.809 175.747 0.062 RESID 73 (D): CA 55.145 55.145 55.343 -0.198 RESID 73 (D): CB 40.778 40.778 41.524 -0.746 RESID 73 (D): H 8.431 8.431 8.276 0.155 RESID 74 (V): N 122.218 122.218 119.736 2.482 RESID 74 (V): HA 3.966 3.966 4.334 -0.368 RESID 74 (V): C 175.339 175.339 174.567 0.772 RESID 74 (V): CA 63.871 63.871 61.227 2.644 RESID 74 (V): CB 32.075 32.075 33.116 -1.041 RESID 74 (V): H 7.468 7.468 7.235 0.233 RESID 75 (A): N 128.630 128.630 130.677 -2.047 RESID 75 (A): HA 4.425 4.425 4.560 -0.135 RESID 75 (A): C 176.404 176.404 176.207 0.197 RESID 75 (A): CA 52.427 52.427 51.798 0.629 RESID 75 (A): CB 20.471 20.471 19.300 1.171 RESID 75 (A): H 8.581 8.581 8.501 0.080 RESID 76 (A): N 120.481 120.481 121.806 -1.325 RESID 76 (A): HA 4.657 4.657 4.660 -0.003 RESID 76 (A): C 175.925 175.925 176.806 -0.881 RESID 76 (A): CA 50.995 50.995 50.734 0.261 RESID 76 (A): CB 22.365 22.365 21.499 0.866 RESID 76 (A): H 7.438 7.438 7.536 -0.098 RESID 77 (T): N 121.464 121.464 120.506 0.958 RESID 77 (T): HA 4.734 4.734 4.566 0.168 RESID 77 (T): C 174.143 174.143 174.015 0.128 RESID 77 (T): CA 63.914 63.914 61.841 2.073 RESID 77 (T): CB 70.070 70.070 68.622 1.448 RESID 77 (T): H 8.390 8.390 8.637 -0.247 RESID 78 (T): N 123.538 123.538 124.117 -0.579 RESID 78 (T): HA 4.644 4.644 4.550 0.094 RESID 78 (T): C 181.684 181.684 172.232 9.452 RESID 78 (T): CA 62.511 62.511 60.927 1.584 RESID 78 (T): CB 72.846 72.846 72.344 0.502 RESID 78 (T): H 8.355 8.355 8.580 -0.225 RESID 79 (V): N 126.455 126.455 124.279 2.176 RESID 79 (V): HA 4.596 4.596 4.216 0.380 RESID 79 (V): C 173.702 173.702 174.307 -0.605 RESID 79 (V): CA 60.385 60.385 61.971 -1.586 RESID 79 (V): CB 33.089 33.089 31.804 1.285 RESID 79 (V): H 8.685 8.685 8.587 0.098 RESID 80 (Y): N 123.574 123.574 127.872 -4.298 RESID 80 (Y): HA 6.400 6.400 5.320 1.080 RESID 80 (Y): C 176.410 176.410 175.300 1.110 RESID 80 (Y): CA 56.608 56.608 55.781 0.828 RESID 80 (Y): CB 42.567 42.567 40.027 2.540 RESID 80 (Y): H 9.702 9.702 8.847 0.855 RESID 81 (Y): N 117.754 117.754 119.313 -1.559 RESID 81 (Y): HA 5.474 5.474 5.105 0.369 RESID 81 (Y): C 173.237 173.237 174.217 -0.980 RESID 81 (Y): CA 55.498 55.498 55.469 0.029 RESID 81 (Y): CB 42.249 42.249 40.323 1.926 RESID 81 (Y): H 8.221 8.221 8.311 -0.090 RESID 82 (T): N 111.056 111.056 116.280 -5.224 RESID 82 (T): HA 4.724 4.724 4.594 0.130 RESID 82 (T): C 174.521 174.521 174.892 -0.371 RESID 82 (T): CA 60.896 60.896 61.940 -1.044 RESID 82 (T): CB 71.506 71.506 70.303 1.203 RESID 82 (T): H 8.245 8.245 8.835 -0.590 RESID 83 (E): N 117.058 117.058 118.323 -1.265 RESID 83 (E): HA 4.477 4.477 4.571 -0.094 RESID 83 (E): C 176.152 176.152 177.145 -0.993 RESID 83 (E): CA 57.179 57.179 56.093 1.086 RESID 83 (E): CB 28.714 28.714 31.924 -3.210 RESID 83 (E): H 8.772 8.772 8.198 0.574 RESID 84 (V): N 123.039 123.039 124.413 -1.374 RESID 84 (V): HA 3.894 3.894 3.797 0.097 RESID 84 (V): C 177.170 177.170 176.661 0.509 RESID 84 (V): CA 63.678 63.678 64.496 -0.818 RESID 84 (V): CB 32.474 32.474 31.657 0.817 RESID 84 (V): H 7.818 7.818 8.008 -0.190 RESID 85 (E): N 129.351 129.351 125.681 3.670 RESID 85 (E): HA 3.892 3.892 4.013 -0.121 RESID 85 (E): CA 59.005 59.005 58.929 0.076 RESID 85 (E): CB 29.523 29.523 28.662 0.861 RESID 85 (E): H 8.796 8.796 9.093 -0.297 RESID 86 (G): C 176.321 176.321 174.249 2.072 RESID 86 (G): CA 45.876 45.876 44.893 0.983 RESID 87 (E): N 121.773 121.773 121.900 -0.127 RESID 87 (E): HA 3.948 3.948 3.846 0.102 RESID 87 (E): C 178.276 178.276 177.933 0.343 RESID 87 (E): CA 61.762 61.762 60.652 1.110 RESID 87 (E): CB 30.096 30.096 29.960 0.136 RESID 87 (E): H 8.133 8.133 7.923 0.210 RESID 88 (R): N 121.466 121.466 116.640 4.826 RESID 88 (R): HA 3.362 3.362 3.518 -0.156 RESID 88 (R): C 177.229 177.229 177.535 -0.306 RESID 88 (R): CA 59.493 59.493 58.295 1.198 RESID 88 (R): CB 29.059 29.059 28.678 0.381 RESID 88 (R): H 9.132 9.132 8.440 0.692 RESID 89 (A): N 119.527 119.527 122.287 -2.760 RESID 89 (A): HA 4.183 4.183 4.127 0.056 RESID 89 (A): C 181.949 181.949 178.921 3.028 RESID 89 (A): CA 55.282 55.282 54.548 0.734 RESID 89 (A): CB 18.128 18.128 18.005 0.124 RESID 89 (A): H 8.388 8.388 7.335 1.053 RESID 90 (T): N 115.279 115.279 113.024 2.255 RESID 90 (T): HA 4.146 4.146 4.062 0.084 RESID 90 (T): C 175.118 175.118 176.136 -1.018 RESID 90 (T): CA 66.607 66.607 64.360 2.247 RESID 90 (T): CB 68.971 68.971 68.860 0.111 RESID 90 (T): H 7.640 7.640 7.718 -0.078 RESID 91 (A): N 124.784 124.784 123.307 1.477 RESID 91 (A): HA 3.769 3.769 4.031 -0.262 RESID 91 (A): C 178.546 178.546 178.757 -0.211 RESID 91 (A): CA 55.552 55.552 54.949 0.603 RESID 91 (A): CB 19.253 19.253 18.473 0.780 RESID 91 (A): H 9.095 9.095 7.922 1.173 RESID 92 (D): N 118.310 118.310 118.917 -0.607 RESID 92 (D): HA 4.417 4.417 4.228 0.189 RESID 92 (D): C 179.053 179.053 178.008 1.045 RESID 92 (D): CA 57.642 57.642 57.679 -0.037 RESID 92 (D): CB 40.429 40.429 40.654 -0.225 RESID 92 (D): H 8.898 8.898 7.912 0.986 RESID 93 (A): N 122.980 122.980 121.079 1.901 RESID 93 (A): HA 4.274 4.274 4.025 0.249 RESID 93 (A): C 180.933 180.933 179.367 1.566 RESID 93 (A): CA 55.575 55.575 54.976 0.599 RESID 93 (A): CB 18.176 18.176 18.676 -0.500 RESID 93 (A): H 7.424 7.424 7.151 0.273 RESID 94 (V): N 123.968 123.968 118.321 5.647 RESID 94 (V): HA 2.944 2.944 3.726 -0.782 RESID 94 (V): C 178.269 178.269 178.213 0.056 RESID 94 (V): CA 66.399 66.399 66.474 -0.075 RESID 94 (V): CB 30.703 30.703 31.583 -0.880 RESID 94 (V): H 8.808 8.808 7.433 1.375 RESID 95 (G): N 108.282 108.282 106.281 2.001 RESID 95 (G): C 176.440 176.440 175.759 0.681 RESID 95 (G): CA 47.919 47.919 47.066 0.853 RESID 95 (G): H 9.355 9.355 8.275 1.080 RESID 96 (R): N 120.852 120.852 120.955 -0.103 RESID 96 (R): HA 4.203 4.203 4.180 0.023 RESID 96 (R): C 179.101 179.101 177.984 1.117 RESID 96 (R): CA 59.210 59.210 58.560 0.650 RESID 96 (R): CB 30.534 30.534 30.544 -0.010 RESID 96 (R): H 8.112 8.112 7.711 0.401 RESID 97 (T): N 117.170 117.170 115.143 2.027 RESID 97 (T): HA 3.986 3.986 4.119 -0.133 RESID 97 (T): C 175.451 175.451 175.984 -0.533 RESID 97 (T): CA 66.867 66.867 65.313 1.554 RESID 97 (T): CB 68.205 68.205 68.972 -0.767 RESID 97 (T): H 7.854 7.854 7.619 0.235 RESID 98 (L): N 115.294 115.294 121.047 -5.753 RESID 98 (L): HA 4.305 4.305 4.532 -0.227 RESID 98 (L): C 177.537 177.537 176.856 0.681 RESID 98 (L): CA 54.583 54.583 54.698 -0.115 RESID 98 (L): CB 43.373 43.373 43.251 0.122 RESID 98 (L): H 7.855 7.855 8.014 -0.159 RESID 99 (G): N 111.931 111.931 106.248 5.683 RESID 99 (G): C 173.997 173.997 173.768 0.229 RESID 99 (G): CA 46.993 46.993 44.864 2.130 RESID 99 (G): H 8.101 8.101 7.530 0.571 RESID 100 (A): N 121.739 121.739 121.496 0.243 RESID 100 (A): HA 4.737 4.737 4.525 0.212 RESID 100 (A): C 175.351 175.351 175.422 -0.071 RESID 100 (A): CA 50.406 50.406 50.540 -0.134 RESID 100 (A): CB 23.959 23.959 21.737 2.222 RESID 100 (A): H 8.033 8.033 7.503 0.530 RESID 101 (A): N 122.895 122.895 123.162 -0.267 RESID 101 (A): HA 4.209 4.209 4.387 -0.178 RESID 101 (A): C 175.179 175.179 176.548 -1.369 RESID 101 (A): CA 52.737 52.737 52.098 0.639 RESID 101 (A): CB 19.814 19.814 19.394 0.420 RESID 101 (A): H 7.782 7.782 8.618 -0.836 RESID 102 (V): N 120.035 120.035 121.252 -1.217 RESID 102 (V): HA 5.054 5.054 4.841 0.213 RESID 102 (V): C 176.587 176.587 175.393 1.194 RESID 102 (V): CA 60.988 60.988 60.541 0.447 RESID 102 (V): CB 33.725 33.725 31.158 2.567 RESID 102 (V): H 7.872 7.872 8.240 -0.368 RESID 103 (E): N 126.469 126.469 126.914 -0.445 RESID 103 (E): HA 4.879 4.879 4.557 0.322 RESID 103 (E): C 174.343 174.343 174.583 -0.240 RESID 103 (E): CA 54.351 54.351 53.732 0.619 RESID 103 (E): CB 35.595 35.595 33.549 2.046 RESID 103 (E): H 9.215 9.215 8.787 0.428 RESID 104 (L): N 123.109 123.109 120.665 2.444 RESID 104 (L): HA 3.591 3.591 4.142 -0.551 RESID 104 (L): C 178.379 178.379 177.953 0.426 RESID 104 (L): CA 54.920 54.920 55.160 -0.240 RESID 104 (L): CB 42.910 42.910 42.895 0.015 RESID 104 (L): H 8.273 8.273 8.250 0.023 RESID 105 (R): N 119.790 119.790 120.573 -0.783 RESID 105 (R): HA 4.261 4.261 3.992 0.269 RESID 105 (R): C 177.043 177.043 176.121 0.922 RESID 105 (R): CA 59.310 59.310 57.293 2.017 RESID 105 (R): CB 32.077 32.077 29.801 2.276 RESID 105 (R): H 8.300 8.300 8.034 0.266 RESID 106 (L): N 122.431 122.431 114.929 7.502 RESID 106 (L): HA 4.398 4.398 4.011 0.387 RESID 106 (L): CA 54.701 54.701 54.651 0.050 RESID 106 (L): CB 42.469 42.469 40.718 1.751 RESID 106 (L): H 8.026 8.026 7.698 0.328 RESID 107 (P): HA 4.239 4.239 4.181 0.058 RESID 107 (P): C 179.627 179.627 178.159 1.468 RESID 107 (P): CA 65.898 65.898 65.187 0.711 RESID 107 (P): CB 31.519 31.519 31.587 -0.068 RESID 108 (E): N 116.744 116.744 118.063 -1.319 RESID 108 (E): HA 4.098 4.098 4.154 -0.056 RESID 108 (E): C 176.957 176.957 178.491 -1.534 RESID 108 (E): CA 59.584 59.584 58.665 0.919 RESID 108 (E): CB 29.157 29.157 27.999 1.158 RESID 108 (E): H 9.605 9.605 8.382 1.223 RESID 109 (L): N 116.575 116.575 120.235 -3.660 RESID 109 (L): HA 4.530 4.530 4.076 0.454 RESID 109 (L): C 177.894 177.894 178.509 -0.615 RESID 109 (L): CA 53.489 53.489 57.395 -3.906 RESID 109 (L): CB 42.241 42.241 42.085 0.156 RESID 109 (L): H 7.630 7.630 7.618 0.012 RESID 110 (S): N 117.031 117.031 113.978 3.053 RESID 110 (S): HA 3.943 3.943 4.250 -0.307 RESID 110 (S): C 174.273 174.273 175.307 -1.034 RESID 110 (S): CA 59.543 59.543 60.779 -1.236 RESID 110 (S): CB 63.609 63.609 63.245 0.364 RESID 110 (S): H 7.757 7.757 7.732 0.025 RESID 111 (D): N 117.804 117.804 120.141 -2.337 RESID 111 (D): HA 4.582 4.582 4.798 -0.216 RESID 111 (D): C 176.760 176.760 175.719 1.041 RESID 111 (D): CA 53.976 53.976 54.416 -0.440 RESID 111 (D): CB 40.183 40.183 42.499 -2.317 RESID 111 (D): H 8.315 8.315 7.607 0.708 RESID 112 (Q): N 119.300 119.300 120.644 -1.344 RESID 112 (Q): HA 4.300 4.300 4.565 -0.265 RESID 112 (Q): CA 55.014 55.014 53.689 1.325 RESID 112 (Q): CB 26.568 26.568 28.714 -2.146 RESID 112 (Q): H 7.212 7.212 7.664 -0.452 RESID 114 (P): HA 4.527 4.527 4.337 0.190 RESID 114 (P): C 175.464 175.464 176.997 -1.533 RESID 114 (P): CA 64.069 64.069 63.273 0.796 RESID 114 (P): CB 32.447 32.447 32.383 0.064 RESID 115 (G): N 113.817 113.817 106.352 7.465 RESID 115 (G): C 173.552 173.552 174.159 -0.607 RESID 115 (G): CA 43.953 43.953 44.680 -0.727 RESID 115 (G): H 8.443 8.443 8.291 0.152 RESID 116 (V): N 122.049 122.049 122.175 -0.126 RESID 116 (V): HA 4.131 4.131 4.485 -0.354 RESID 116 (V): C 174.533 174.533 176.791 -2.258 RESID 116 (V): CA 63.916 63.916 64.565 -0.649 RESID 116 (V): CB 32.342 32.342 32.179 0.163 RESID 116 (V): H 8.957 8.957 8.116 0.841 RESID 117 (I): N 126.102 126.102 122.717 3.385 RESID 117 (I): HA 4.939 4.939 5.254 -0.315 RESID 117 (I): C 174.181 174.181 174.868 -0.687 RESID 117 (I): CA 60.069 60.069 58.630 1.438 RESID 117 (I): CB 42.368 42.368 42.001 0.367 RESID 117 (I): H 7.863 7.863 8.674 -0.811 RESID 118 (V): N 127.665 127.665 123.682 3.983 RESID 118 (V): HA 4.924 4.924 4.550 0.374 RESID 118 (V): C 175.224 175.224 174.671 0.553 RESID 118 (V): CA 60.580 60.580 60.913 -0.333 RESID 118 (V): CB 33.945 33.945 32.006 1.939 RESID 118 (V): H 9.348 9.348 8.309 1.039 RESID 119 (V): N 121.828 121.828 129.610 -7.782 RESID 119 (V): HA 5.563 5.563 5.342 0.221 RESID 119 (V): C 174.425 174.425 173.964 0.461 RESID 119 (V): CA 58.691 58.691 59.410 -0.719 RESID 119 (V): CB 32.886 32.886 33.872 -0.986 RESID 119 (V): H 9.096 9.096 8.507 0.589 RESID 120 (V): N 120.260 120.260 128.595 -8.335 RESID 120 (V): HA 4.818 4.818 4.500 0.318 RESID 120 (V): C 175.649 175.649 174.606 1.043 RESID 120 (V): CA 60.631 60.631 60.455 0.176 RESID 120 (V): CB 34.550 34.550 33.954 0.596 RESID 120 (V): H 8.809 8.809 8.579 0.230 RESID 121 (T): N 114.564 114.564 117.891 -3.327 RESID 121 (T): HA 4.428 4.428 4.553 -0.125 RESID 121 (T): C 173.833 173.833 173.806 0.027 RESID 121 (T): CA 60.834 60.834 60.841 -0.007 RESID 121 (T): CB 69.413 69.413 69.117 0.296 RESID 121 (T): H 7.859 7.859 8.645 -0.786 N HA C CA CB H RESID 7 (E): 0.151 0.567 -0.355 -1.343 0.845 0.043 RESID 8 (D): 2.777 0.062 0.717 1.350 1.287 0.072 RESID 9 (D): -0.668 0.110 ----- -0.057 0.859 0.596 RESID 11 (S): ----- ----- 1.447 0.584 0.345 ----- RESID 12 (A): -1.781 -0.324 2.542 0.834 -0.902 -0.535 RESID 13 (I): -1.967 -0.132 ----- -0.364 -0.626 -0.277 RESID 14 (S): -3.773 ----- ----- ----- ----- -0.018 RESID 21 (A): ----- -0.698 1.373 0.503 -1.548 ----- RESID 22 (A): -0.866 0.095 ----- -0.534 -0.189 -0.154 RESID 28 (V): ----- -0.219 0.533 0.294 -0.520 ----- RESID 29 (K): -1.253 -0.010 ----- -0.060 0.182 0.027 RESID 30 (P): ----- 0.123 0.642 0.088 0.001 ----- RESID 31 (A): 1.840 0.482 0.273 0.641 -0.357 0.049 RESID 32 (A): 2.253 0.141 ----- -0.043 -1.349 0.396 RESID 33 (P): ----- -0.384 0.814 -0.125 -0.414 ----- RESID 34 (R): -1.478 -0.123 0.716 0.104 0.037 -0.695 RESID 35 (A): 4.003 0.075 1.488 1.167 -0.258 0.411 RESID 36 (E): 0.675 -0.264 -0.048 1.184 -1.449 -0.106 RESID 37 (V): -3.312 0.151 0.218 -0.476 0.062 0.054 RESID 38 (R): -1.463 -0.272 -0.811 0.965 1.536 -0.140 RESID 39 (V): -4.495 0.322 -0.686 -1.082 1.741 -0.458 RESID 40 (Y): -3.819 0.133 0.356 -0.316 0.685 0.481 RESID 41 (N): 0.043 -0.202 0.112 -0.098 -1.439 0.858 RESID 42 (I): -6.008 1.161 -0.550 -3.082 -0.100 0.056 RESID 43 (S): 4.370 0.169 ----- -0.311 1.482 0.146 RESID 44 (G): ----- ----- -0.720 -0.829 ----- ----- RESID 45 (T): 1.913 0.164 ----- -1.953 0.141 0.208 RESID 47 (G): ----- ----- 0.779 0.303 ----- ----- RESID 48 (A): -2.934 -0.087 ----- 0.735 -0.009 -0.688 RESID 49 (A): ----- -0.054 -1.707 -0.219 0.464 ----- RESID 50 (A): 2.239 0.066 0.471 1.254 -0.513 -0.260 RESID 51 (R): -1.630 -0.194 1.176 1.159 0.551 0.005 RESID 52 (T): 5.752 -0.042 -0.178 3.452 2.115 -0.303 RESID 53 (A): -0.133 -0.327 -0.099 1.790 0.231 1.596 RESID 54 (D): -0.601 0.146 0.913 0.013 -0.295 0.367 RESID 55 (R): 1.585 0.044 0.997 0.457 0.563 -0.114 RESID 56 (L): -0.944 0.180 0.646 -0.420 -0.588 0.541 RESID 57 (K): 3.333 0.555 2.608 0.796 -0.065 1.311 RESID 58 (A): 0.998 0.012 -0.616 0.669 -0.493 0.194 RESID 59 (A): -0.682 0.390 -0.826 -0.812 -0.295 -0.377 RESID 60 (G): -0.141 ----- 0.586 -0.093 ----- 0.012 RESID 61 (F): -2.558 -0.480 -0.307 2.149 -0.428 0.423 RESID 62 (T): 9.484 0.285 -1.755 6.433 -6.236 0.985 RESID 63 (V): 4.936 0.682 1.120 -2.721 3.016 -0.186 RESID 64 (T): -7.326 -0.690 ----- -0.160 0.274 0.737 RESID 65 (D): ----- -0.637 -0.531 0.390 0.446 ----- RESID 66 (V): 1.818 0.055 0.213 0.079 -1.339 -0.515 RESID 67 (G): -2.799 ----- ----- -0.011 ----- -0.579 RESID 68 (N): ----- ----- 0.075 0.123 -2.048 ----- RESID 69 (L): -0.753 -0.142 0.224 0.229 1.440 -0.372 RESID 70 (S): -3.330 ----- -0.079 -0.995 0.465 -0.413 RESID 71 (L): 0.639 -0.174 ----- 0.136 1.378 0.332 RESID 72 (P): ----- -0.095 -0.219 0.085 0.472 ----- RESID 73 (D): -4.239 0.061 0.062 -0.198 -0.746 0.155 RESID 74 (V): 2.482 -0.368 0.772 2.644 -1.041 0.233 RESID 75 (A): -2.047 -0.135 0.197 0.629 1.171 0.080 RESID 76 (A): -1.325 -0.003 -0.881 0.261 0.866 -0.098 RESID 77 (T): 0.958 0.168 0.128 2.073 1.448 -0.247 RESID 78 (T): -0.579 0.094 9.452 1.584 0.502 -0.225 RESID 79 (V): 2.176 0.380 -0.605 -1.586 1.285 0.098 RESID 80 (Y): -4.298 1.080 1.110 0.828 2.540 0.855 RESID 81 (Y): -1.559 0.369 -0.980 0.029 1.926 -0.090 RESID 82 (T): -5.224 0.130 -0.371 -1.044 1.203 -0.590 RESID 83 (E): -1.265 -0.094 -0.993 1.086 -3.210 0.574 RESID 84 (V): -1.374 0.097 0.509 -0.818 0.817 -0.190 RESID 85 (E): 3.670 -0.121 ----- 0.076 0.861 -0.297 RESID 86 (G): ----- ----- 2.072 0.983 ----- ----- RESID 87 (E): -0.127 0.102 0.343 1.110 0.136 0.210 RESID 88 (R): 4.826 -0.156 -0.306 1.198 0.381 0.692 RESID 89 (A): -2.760 0.056 3.028 0.734 0.124 1.053 RESID 90 (T): 2.255 0.084 -1.018 2.247 0.111 -0.078 RESID 91 (A): 1.477 -0.262 -0.211 0.603 0.780 1.173 RESID 92 (D): -0.607 0.189 1.045 -0.037 -0.225 0.986 RESID 93 (A): 1.901 0.249 1.566 0.599 -0.500 0.273 RESID 94 (V): 5.647 -0.782 0.056 -0.075 -0.880 1.375 RESID 95 (G): 2.001 ----- 0.681 0.853 ----- 1.080 RESID 96 (R): -0.103 0.023 1.117 0.650 -0.010 0.401 RESID 97 (T): 2.027 -0.133 -0.533 1.554 -0.767 0.235 RESID 98 (L): -5.753 -0.227 0.681 -0.115 0.122 -0.159 RESID 99 (G): 5.683 ----- 0.229 2.130 ----- 0.571 RESID 100 (A): 0.243 0.212 -0.071 -0.134 2.222 0.530 RESID 101 (A): -0.267 -0.178 -1.369 0.639 0.420 -0.836 RESID 102 (V): -1.217 0.213 1.194 0.447 2.567 -0.368 RESID 103 (E): -0.445 0.322 -0.240 0.619 2.046 0.428 RESID 104 (L): 2.444 -0.551 0.426 -0.240 0.015 0.023 RESID 105 (R): -0.783 0.269 0.922 2.017 2.276 0.266 RESID 106 (L): 7.502 0.387 ----- 0.050 1.751 0.328 RESID 107 (P): ----- 0.058 1.468 0.711 -0.068 ----- RESID 108 (E): -1.319 -0.056 -1.534 0.919 1.158 1.223 RESID 109 (L): -3.660 0.454 -0.615 -3.906 0.156 0.012 RESID 110 (S): 3.053 -0.307 -1.034 -1.236 0.364 0.025 RESID 111 (D): -2.337 -0.216 1.041 -0.440 -2.317 0.708 RESID 112 (Q): -1.344 -0.265 ----- 1.325 -2.146 -0.452 RESID 114 (P): ----- 0.190 -1.533 0.796 0.064 ----- RESID 115 (G): 7.465 ----- -0.607 -0.727 ----- 0.152 RESID 116 (V): -0.126 -0.354 -2.258 -0.649 0.163 0.841 RESID 117 (I): 3.385 -0.315 -0.687 1.438 0.367 -0.811 RESID 118 (V): 3.983 0.374 0.553 -0.333 1.939 1.039 RESID 119 (V): -7.782 0.221 0.461 -0.719 -0.986 0.589 RESID 120 (V): -8.335 0.318 1.043 0.176 0.596 0.230 RESID 121 (T): -3.327 -0.125 0.027 -0.007 0.296 -0.786 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 87 Average Difference: 0.057 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 101 Average Difference: -0.039 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 87 Average Difference: -0.285 +/- 1.401 ppm DATA CS_STAT_INFO CA RMS: 1.293 ppm Count: 101 Average Difference: -0.305 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.317 ppm Count: 93 Average Difference: -0.182 +/- 1.312 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 87 Average Difference: -0.172 +/- 0.541 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.792 -0.127 RESID 6 (S): CA 58.745 58.745 58.606 0.139 RESID 6 (S): CB 63.870 63.870 64.651 -0.781 RESID 7 (E): N 122.278 122.278 122.610 -0.332 RESID 7 (E): HA 4.728 4.728 4.414 0.314 RESID 7 (E): C 176.279 176.279 176.325 -0.046 RESID 7 (E): CA 56.894 56.894 56.503 0.391 RESID 7 (E): CB 30.209 30.209 29.541 0.668 RESID 7 (E): H 8.475 8.475 8.787 -0.312 RESID 8 (D): N 120.753 120.753 120.031 0.722 RESID 8 (D): HA 4.709 4.709 4.423 0.286 RESID 8 (D): C 176.070 176.070 176.287 -0.217 RESID 8 (D): CA 54.366 54.366 55.292 -0.926 RESID 8 (D): CB 41.459 41.459 40.862 0.597 RESID 8 (D): H 8.206 8.206 7.961 0.245 RESID 9 (D): N 121.430 121.430 118.641 2.789 RESID 9 (D): HA 4.703 4.703 4.402 0.301 RESID 9 (D): CA 54.444 54.444 54.342 0.103 RESID 9 (D): CB 41.220 41.220 41.181 0.039 RESID 9 (D): H 8.256 8.256 8.508 -0.252 RESID 11 (S): C 174.517 174.517 173.126 1.391 RESID 11 (S): CA 59.364 59.364 58.633 0.731 RESID 11 (S): CB 63.989 63.989 64.224 -0.235 RESID 12 (A): N 125.500 125.500 127.434 -1.934 RESID 12 (A): HA 4.356 4.356 4.875 -0.519 RESID 12 (A): C 177.811 177.811 175.895 1.916 RESID 12 (A): CA 52.815 52.815 52.106 0.709 RESID 12 (A): CB 19.204 19.204 20.747 -1.544 RESID 12 (A): H 8.087 8.087 8.374 -0.287 RESID 13 (I): N 119.045 119.045 121.345 -2.300 RESID 13 (I): HA 4.193 4.193 4.292 -0.099 RESID 13 (I): CA 61.163 61.163 61.053 0.110 RESID 13 (I): CB 38.721 38.721 39.628 -0.907 RESID 13 (I): H 7.938 7.938 8.327 -0.389 RESID 14 (S): N 119.662 119.662 123.257 -3.595 RESID 14 (S): H 8.339 8.339 8.451 -0.112 RESID 21 (A): HA 4.286 4.286 5.029 -0.743 RESID 21 (A): C 177.013 177.013 175.380 1.633 RESID 21 (A): CA 51.585 51.585 51.579 0.006 RESID 21 (A): CB 19.339 19.339 20.868 -1.529 RESID 22 (A): N 124.579 124.579 125.933 -1.354 RESID 22 (A): HA 4.725 4.725 5.093 -0.368 RESID 22 (A): CA 50.310 50.310 51.097 -0.787 RESID 22 (A): CB 18.232 18.232 19.371 -1.139 RESID 22 (A): H 8.182 8.182 8.758 -0.576 RESID 28 (V): HA 4.135 4.135 4.063 0.072 RESID 28 (V): C 175.779 175.779 175.526 0.253 RESID 28 (V): CA 62.167 62.167 62.932 -0.765 RESID 28 (V): CB 32.681 32.681 32.689 -0.008 RESID 29 (K): N 126.858 126.858 126.979 -0.121 RESID 29 (K): HA 4.712 4.712 4.670 0.042 RESID 29 (K): CA 54.135 54.135 54.554 -0.419 RESID 29 (K): CB 32.646 32.646 33.393 -0.747 RESID 29 (K): H 8.346 8.346 8.563 -0.217 RESID 30 (P): HA 4.402 4.402 4.512 -0.110 RESID 30 (P): C 176.435 176.435 176.097 0.338 RESID 30 (P): CA 62.776 62.776 62.565 0.211 RESID 30 (P): CB 32.154 32.154 32.352 -0.198 RESID 31 (A): N 124.680 124.680 122.770 1.910 RESID 31 (A): HA 4.347 4.347 4.352 -0.005 RESID 31 (A): C 176.860 176.860 177.323 -0.463 RESID 31 (A): CA 52.316 52.316 51.594 0.722 RESID 31 (A): CB 19.398 19.398 19.443 -0.045 RESID 31 (A): H 8.324 8.324 8.226 0.098 RESID 32 (A): N 125.011 125.011 125.222 -0.211 RESID 32 (A): HA 4.736 4.736 4.533 0.203 RESID 32 (A): CA 50.487 50.487 50.328 0.159 RESID 32 (A): CB 18.203 18.203 18.766 -0.563 RESID 32 (A): H 8.246 8.246 8.513 -0.267 RESID 33 (P): HA 4.466 4.466 4.737 -0.271 RESID 33 (P): C 176.834 176.834 175.711 1.123 RESID 33 (P): CA 62.825 62.825 62.571 0.254 RESID 33 (P): CB 31.995 31.995 32.957 -0.962 RESID 34 (R): N 121.170 121.170 121.327 -0.157 RESID 34 (R): HA 4.386 4.386 4.445 -0.059 RESID 34 (R): C 175.853 175.853 174.409 1.444 RESID 34 (R): CA 55.912 55.912 56.941 -1.029 RESID 34 (R): CB 31.672 31.672 31.556 0.116 RESID 34 (R): H 8.349 8.349 8.355 -0.006 RESID 35 (A): N 124.878 124.878 129.519 -4.641 RESID 35 (A): HA 4.612 4.612 4.801 -0.189 RESID 35 (A): C 176.170 176.170 175.577 0.593 RESID 35 (A): CA 51.566 51.566 51.562 0.005 RESID 35 (A): CB 20.722 20.722 20.582 0.140 RESID 35 (A): H 8.008 8.008 8.302 -0.294 RESID 36 (E): N 119.776 119.776 124.399 -4.623 RESID 36 (E): HA 4.431 4.431 4.760 -0.329 RESID 36 (E): C 174.618 174.618 174.633 -0.015 RESID 36 (E): CA 56.472 56.472 55.401 1.071 RESID 36 (E): CB 31.124 31.124 30.494 0.630 RESID 36 (E): H 8.495 8.495 8.660 -0.165 RESID 37 (V): N 119.808 119.808 124.235 -4.427 RESID 37 (V): HA 4.902 4.902 4.772 0.130 RESID 37 (V): C 174.285 174.285 174.608 -0.323 RESID 37 (V): CA 60.639 60.639 60.761 -0.122 RESID 37 (V): CB 34.612 34.612 34.694 -0.082 RESID 37 (V): H 8.494 8.494 8.850 -0.356 RESID 38 (R): N 124.534 124.534 125.447 -0.913 RESID 38 (R): HA 4.926 4.926 4.868 0.058 RESID 38 (R): C 174.239 174.239 174.075 0.164 RESID 38 (R): CA 55.092 55.092 55.363 -0.271 RESID 38 (R): CB 34.190 34.190 33.396 0.794 RESID 38 (R): H 8.652 8.652 8.681 -0.029 RESID 39 (V): N 121.231 121.231 127.985 -6.754 RESID 39 (V): HA 4.798 4.798 4.271 0.527 RESID 39 (V): C 173.357 173.357 174.139 -0.782 RESID 39 (V): CA 60.638 60.638 61.951 -1.313 RESID 39 (V): CB 34.294 34.294 32.611 1.683 RESID 39 (V): H 7.934 7.934 8.746 -0.812 RESID 40 (Y): N 122.262 122.262 127.066 -4.804 RESID 40 (Y): HA 5.154 5.154 5.519 -0.365 RESID 40 (Y): C 175.124 175.124 174.976 0.148 RESID 40 (Y): CA 55.540 55.540 55.452 0.088 RESID 40 (Y): CB 42.223 42.223 39.601 2.622 RESID 40 (Y): H 9.343 9.343 8.676 0.667 RESID 41 (N): N 121.684 121.684 122.076 -0.392 RESID 41 (N): HA 5.032 5.032 5.376 -0.344 RESID 41 (N): C 176.301 176.301 174.950 1.351 RESID 41 (N): CA 52.635 52.635 51.739 0.896 RESID 41 (N): CB 39.836 39.836 40.977 -1.141 RESID 41 (N): H 9.287 9.287 8.613 0.674 RESID 42 (I): N 119.462 119.462 124.719 -5.257 RESID 42 (I): HA 5.450 5.450 4.576 0.874 RESID 42 (I): C 176.450 176.450 175.207 1.243 RESID 42 (I): CA 60.513 60.513 60.374 0.139 RESID 42 (I): CB 38.597 38.597 39.124 -0.527 RESID 42 (I): H 8.541 8.541 8.241 0.300 RESID 43 (S): N 118.212 118.212 114.728 3.484 RESID 43 (S): HA 4.729 4.729 4.635 0.094 RESID 43 (S): CA 58.598 58.598 56.671 1.927 RESID 43 (S): CB 66.262 66.262 64.828 1.434 RESID 43 (S): H 8.142 8.142 7.832 0.310 RESID 44 (G): C 174.414 174.414 175.262 -0.848 RESID 44 (G): CA 45.379 45.379 47.127 -1.748 RESID 45 (T): N 116.371 116.371 115.512 0.859 RESID 45 (T): HA 4.384 4.384 3.799 0.585 RESID 45 (T): CA 61.814 61.814 65.128 -3.314 RESID 45 (T): CB 69.787 69.787 67.985 1.802 RESID 45 (T): H 8.298 8.298 8.265 0.033 RESID 47 (G): C 175.691 175.691 175.504 0.187 RESID 47 (G): CA 46.191 46.191 46.494 -0.303 RESID 48 (A): N 121.957 121.957 124.507 -2.550 RESID 48 (A): HA 4.029 4.029 4.046 -0.017 RESID 48 (A): CA 55.402 55.402 54.446 0.957 RESID 48 (A): CB 18.492 18.492 18.380 0.112 RESID 48 (A): H 7.511 7.511 8.312 -0.801 RESID 49 (A): HA 3.984 3.984 3.940 0.044 RESID 49 (A): C 178.073 178.073 179.014 -0.941 RESID 49 (A): CA 54.861 54.861 54.941 -0.079 RESID 49 (A): CB 18.689 18.689 18.262 0.427 RESID 50 (A): N 122.654 122.654 120.168 2.486 RESID 50 (A): HA 3.989 3.989 4.051 -0.062 RESID 50 (A): C 179.642 179.642 179.261 0.381 RESID 50 (A): CA 55.851 55.851 54.124 1.727 RESID 50 (A): CB 17.788 17.788 18.370 -0.582 RESID 50 (A): H 7.965 7.965 7.671 0.294 RESID 51 (R): N 116.659 116.659 118.676 -2.017 RESID 51 (R): HA 4.191 4.191 4.117 0.074 RESID 51 (R): C 179.931 179.931 178.387 1.544 RESID 51 (R): CA 59.512 59.512 58.568 0.944 RESID 51 (R): CB 30.463 30.463 29.780 0.683 RESID 51 (R): H 7.982 7.982 7.820 0.162 RESID 52 (T): N 117.745 117.745 113.792 3.953 RESID 52 (T): HA 4.162 4.162 4.003 0.159 RESID 52 (T): C 175.626 175.626 175.985 -0.359 RESID 52 (T): CA 68.565 68.565 66.036 2.529 RESID 52 (T): CB 70.787 70.787 68.105 2.683 RESID 52 (T): H 7.661 7.661 7.771 -0.110 RESID 53 (A): N 123.939 123.939 123.116 0.823 RESID 53 (A): HA 3.886 3.886 3.872 0.014 RESID 53 (A): C 179.013 179.013 178.789 0.224 RESID 53 (A): CA 56.197 56.197 54.328 1.869 RESID 53 (A): CB 18.717 18.717 18.243 0.474 RESID 53 (A): H 8.805 8.805 7.963 0.842 RESID 54 (D): N 118.351 118.351 119.343 -0.992 RESID 54 (D): HA 4.432 4.432 4.254 0.178 RESID 54 (D): C 179.376 179.376 177.876 1.500 RESID 54 (D): CA 58.007 58.007 57.488 0.519 RESID 54 (D): CB 40.242 40.242 40.880 -0.638 RESID 54 (D): H 8.327 8.327 7.771 0.556 RESID 55 (R): N 121.120 121.120 119.316 1.804 RESID 55 (R): HA 4.175 4.175 4.065 0.110 RESID 55 (R): C 179.550 179.550 178.656 0.894 RESID 55 (R): CA 59.285 59.285 58.918 0.367 RESID 55 (R): CB 30.320 30.320 30.197 0.123 RESID 55 (R): H 7.723 7.723 7.392 0.331 RESID 56 (L): N 118.659 118.659 119.575 -0.916 RESID 56 (L): HA 4.332 4.332 3.666 0.666 RESID 56 (L): C 179.305 179.305 178.570 0.735 RESID 56 (L): CA 57.437 57.437 57.913 -0.475 RESID 56 (L): CB 41.287 41.287 40.998 0.289 RESID 56 (L): H 8.215 8.215 7.513 0.702 RESID 57 (K): N 122.713 122.713 120.134 2.579 RESID 57 (K): HA 4.513 4.513 4.003 0.510 RESID 57 (K): C 181.436 181.436 178.155 3.281 RESID 57 (K): CA 60.004 60.004 59.004 1.000 RESID 57 (K): CB 32.437 32.437 32.123 0.314 RESID 57 (K): H 8.914 8.914 7.767 1.147 RESID 58 (A): N 122.423 122.423 120.024 2.399 RESID 58 (A): HA 4.210 4.210 4.356 -0.146 RESID 58 (A): C 178.516 178.516 178.947 -0.431 RESID 58 (A): CA 55.069 55.069 53.909 1.160 RESID 58 (A): CB 17.909 17.909 18.186 -0.277 RESID 58 (A): H 8.026 8.026 7.364 0.662 RESID 59 (A): N 118.347 118.347 119.961 -1.614 RESID 59 (A): HA 4.486 4.486 4.417 0.069 RESID 59 (A): C 176.797 176.797 177.927 -1.130 RESID 59 (A): CA 51.758 51.758 52.287 -0.529 RESID 59 (A): CB 19.369 19.369 19.470 -0.101 RESID 59 (A): H 7.413 7.413 7.859 -0.446 RESID 60 (G): N 104.918 104.918 107.089 -2.171 RESID 60 (G): C 174.741 174.741 174.079 0.662 RESID 60 (G): CA 45.236 45.236 44.809 0.426 RESID 60 (G): H 7.694 7.694 7.795 -0.101 RESID 61 (F): N 118.862 118.862 119.309 -0.447 RESID 61 (F): HA 4.495 4.495 4.843 -0.348 RESID 61 (F): C 175.204 175.204 175.985 -0.781 RESID 61 (F): CA 58.483 58.483 56.453 2.030 RESID 61 (F): CB 39.163 39.163 40.056 -0.893 RESID 61 (F): H 7.879 7.879 8.152 -0.273 RESID 62 (T): N 121.319 121.319 116.592 4.727 RESID 62 (T): HA 4.303 4.303 4.207 0.096 RESID 62 (T): C 173.073 173.073 175.010 -1.937 RESID 62 (T): CA 69.389 69.389 65.640 3.749 RESID 62 (T): CB 62.478 62.478 69.391 -6.912 RESID 62 (T): H 9.493 9.493 8.398 1.095 RESID 63 (V): N 128.406 128.406 121.070 7.336 RESID 63 (V): HA 4.660 4.660 4.346 0.314 RESID 63 (V): C 177.267 177.267 174.039 3.228 RESID 63 (V): CA 60.099 60.099 61.773 -1.674 RESID 63 (V): CB 32.572 32.572 33.966 -1.394 RESID 63 (V): H 8.293 8.293 7.816 0.477 RESID 64 (T): N 118.495 118.495 117.615 0.880 RESID 64 (T): HA 4.350 4.350 4.858 -0.508 RESID 64 (T): CA 62.182 62.182 60.348 1.834 RESID 64 (T): CB 69.143 69.143 69.590 -0.447 RESID 64 (T): H 8.770 8.770 8.539 0.231 RESID 65 (D): HA 4.301 4.301 5.007 -0.706 RESID 65 (D): C 173.778 173.778 174.597 -0.819 RESID 65 (D): CA 54.287 54.287 53.830 0.457 RESID 65 (D): CB 44.018 44.018 44.309 -0.291 RESID 66 (V): N 121.705 121.705 115.396 6.309 RESID 66 (V): HA 4.863 4.863 5.259 -0.396 RESID 66 (V): C 176.234 176.234 175.497 0.737 RESID 66 (V): CA 60.597 60.597 59.205 1.392 RESID 66 (V): CB 34.120 34.120 35.777 -1.657 RESID 66 (V): H 7.849 7.849 8.257 -0.408 RESID 67 (G): N 112.050 112.050 110.849 1.201 RESID 67 (G): CA 45.618 45.618 45.512 0.106 RESID 67 (G): H 8.151 8.151 8.544 -0.393 RESID 68 (N): C 173.771 173.771 174.514 -0.743 RESID 68 (N): CA 53.062 53.062 51.992 1.070 RESID 68 (N): CB 39.832 39.832 39.830 0.002 RESID 69 (L): N 121.003 121.003 120.866 0.137 RESID 69 (L): HA 4.537 4.537 4.785 -0.248 RESID 69 (L): C 174.751 174.751 174.515 0.236 RESID 69 (L): CA 53.925 53.925 53.667 0.258 RESID 69 (L): CB 47.313 47.313 44.112 3.201 RESID 69 (L): H 8.276 8.276 8.422 -0.146 RESID 70 (S): N 116.269 116.269 116.885 -0.616 RESID 70 (S): C 173.777 173.777 173.838 -0.061 RESID 70 (S): CA 56.923 56.923 58.052 -1.129 RESID 70 (S): CB 63.219 63.219 63.492 -0.273 RESID 70 (S): H 8.122 8.122 8.394 -0.272 RESID 71 (L): N 127.999 127.999 125.948 2.051 RESID 71 (L): HA 4.756 4.756 4.895 -0.139 RESID 71 (L): CA 52.165 52.165 51.695 0.470 RESID 71 (L): CB 44.179 44.179 43.572 0.608 RESID 71 (L): H 8.293 8.293 8.364 -0.071 RESID 72 (P): HA 4.360 4.360 4.481 -0.121 RESID 72 (P): C 176.922 176.922 176.183 0.739 RESID 72 (P): CA 64.244 64.244 64.008 0.236 RESID 72 (P): CB 32.466 32.466 31.790 0.676 RESID 73 (D): N 115.106 115.106 115.405 -0.299 RESID 73 (D): HA 4.558 4.558 4.585 -0.027 RESID 73 (D): C 175.809 175.809 175.425 0.384 RESID 73 (D): CA 55.145 55.145 53.874 1.271 RESID 73 (D): CB 40.778 40.778 40.994 -0.216 RESID 73 (D): H 8.431 8.431 8.390 0.041 RESID 74 (V): N 122.218 122.218 121.921 0.297 RESID 74 (V): HA 3.966 3.966 4.091 -0.125 RESID 74 (V): C 175.339 175.339 175.617 -0.278 RESID 74 (V): CA 63.871 63.871 63.850 0.021 RESID 74 (V): CB 32.075 32.075 30.986 1.089 RESID 74 (V): H 7.468 7.468 7.343 0.125 RESID 75 (A): N 128.630 128.630 131.968 -3.338 RESID 75 (A): HA 4.425 4.425 4.714 -0.289 RESID 75 (A): C 176.404 176.404 176.575 -0.171 RESID 75 (A): CA 52.427 52.427 52.507 -0.080 RESID 75 (A): CB 20.471 20.471 20.760 -0.289 RESID 75 (A): H 8.581 8.581 8.324 0.257 RESID 76 (A): N 120.481 120.481 120.276 0.205 RESID 76 (A): HA 4.657 4.657 4.588 0.069 RESID 76 (A): C 175.925 175.925 175.643 0.282 RESID 76 (A): CA 50.995 50.995 51.190 -0.195 RESID 76 (A): CB 22.365 22.365 21.111 1.254 RESID 76 (A): H 7.438 7.438 7.591 -0.153 RESID 77 (T): N 121.464 121.464 117.262 4.202 RESID 77 (T): HA 4.734 4.734 4.214 0.520 RESID 77 (T): C 174.143 174.143 173.688 0.455 RESID 77 (T): CA 63.914 63.914 63.022 0.892 RESID 77 (T): CB 70.070 70.070 68.382 1.688 RESID 77 (T): H 8.390 8.390 8.406 -0.016 RESID 78 (T): N 123.538 123.538 123.596 -0.058 RESID 78 (T): HA 4.644 4.644 4.859 -0.215 RESID 78 (T): C 181.684 181.684 172.999 8.685 RESID 78 (T): CA 62.511 62.511 61.689 0.822 RESID 78 (T): CB 72.846 72.846 73.131 -0.285 RESID 78 (T): H 8.355 8.355 8.204 0.151 RESID 79 (V): N 126.455 126.455 125.100 1.355 RESID 79 (V): HA 4.596 4.596 4.145 0.451 RESID 79 (V): C 173.702 173.702 174.868 -1.166 RESID 79 (V): CA 60.385 60.385 62.313 -1.928 RESID 79 (V): CB 33.089 33.089 32.066 1.024 RESID 79 (V): H 8.685 8.685 8.563 0.122 RESID 80 (Y): N 123.574 123.574 128.328 -4.754 RESID 80 (Y): HA 6.400 6.400 5.029 1.371 RESID 80 (Y): C 176.410 176.410 174.967 1.443 RESID 80 (Y): CA 56.608 56.608 54.646 1.962 RESID 80 (Y): CB 42.567 42.567 37.468 5.099 RESID 80 (Y): H 9.702 9.702 8.427 1.275 RESID 81 (Y): N 117.754 117.754 120.195 -2.441 RESID 81 (Y): HA 5.474 5.474 5.041 0.433 RESID 81 (Y): C 173.237 173.237 174.066 -0.829 RESID 81 (Y): CA 55.498 55.498 54.986 0.512 RESID 81 (Y): CB 42.249 42.249 40.461 1.788 RESID 81 (Y): H 8.221 8.221 7.978 0.243 RESID 82 (T): N 111.056 111.056 116.643 -5.587 RESID 82 (T): HA 4.724 4.724 4.346 0.378 RESID 82 (T): C 174.521 174.521 174.763 -0.242 RESID 82 (T): CA 60.896 60.896 62.164 -1.268 RESID 82 (T): CB 71.506 71.506 70.290 1.216 RESID 82 (T): H 8.245 8.245 8.298 -0.053 RESID 83 (E): N 117.058 117.058 121.500 -4.442 RESID 83 (E): HA 4.477 4.477 4.539 -0.062 RESID 83 (E): C 176.152 176.152 176.232 -0.080 RESID 83 (E): CA 57.179 57.179 55.927 1.252 RESID 83 (E): CB 28.714 28.714 30.172 -1.458 RESID 83 (E): H 8.772 8.772 8.664 0.108 RESID 84 (V): N 123.039 123.039 120.990 2.049 RESID 84 (V): HA 3.894 3.894 3.932 -0.038 RESID 84 (V): C 177.170 177.170 176.728 0.442 RESID 84 (V): CA 63.678 63.678 63.887 -0.209 RESID 84 (V): CB 32.474 32.474 31.912 0.562 RESID 84 (V): H 7.818 7.818 7.640 0.178 RESID 85 (E): N 129.351 129.351 126.780 2.571 RESID 85 (E): HA 3.892 3.892 3.954 -0.062 RESID 85 (E): CA 59.005 59.005 58.639 0.366 RESID 85 (E): CB 29.523 29.523 29.002 0.521 RESID 85 (E): H 8.796 8.796 9.103 -0.307 RESID 86 (G): C 176.321 176.321 174.752 1.569 RESID 86 (G): CA 45.876 45.876 45.146 0.730 RESID 87 (E): N 121.773 121.773 121.194 0.579 RESID 87 (E): HA 3.948 3.948 4.028 -0.080 RESID 87 (E): C 178.276 178.276 177.886 0.390 RESID 87 (E): CA 61.762 61.762 59.977 1.785 RESID 87 (E): CB 30.096 30.096 30.061 0.035 RESID 87 (E): H 8.133 8.133 7.893 0.240 RESID 88 (R): N 121.466 121.466 118.343 3.123 RESID 88 (R): HA 3.362 3.362 3.872 -0.510 RESID 88 (R): C 177.229 177.229 177.335 -0.106 RESID 88 (R): CA 59.493 59.493 58.948 0.545 RESID 88 (R): CB 29.059 29.059 28.539 0.520 RESID 88 (R): H 9.132 9.132 8.451 0.681 RESID 89 (A): N 119.527 119.527 122.013 -2.486 RESID 89 (A): HA 4.183 4.183 4.117 0.066 RESID 89 (A): C 181.949 181.949 179.177 2.772 RESID 89 (A): CA 55.282 55.282 54.553 0.729 RESID 89 (A): CB 18.128 18.128 18.199 -0.071 RESID 89 (A): H 8.388 8.388 7.743 0.645 RESID 90 (T): N 115.279 115.279 112.556 2.723 RESID 90 (T): HA 4.146 4.146 4.239 -0.093 RESID 90 (T): C 175.118 175.118 176.328 -1.210 RESID 90 (T): CA 66.607 66.607 64.746 1.861 RESID 90 (T): CB 68.971 68.971 68.782 0.189 RESID 90 (T): H 7.640 7.640 7.876 -0.236 RESID 91 (A): N 124.784 124.784 123.737 1.047 RESID 91 (A): HA 3.769 3.769 4.040 -0.271 RESID 91 (A): C 178.546 178.546 178.673 -0.127 RESID 91 (A): CA 55.552 55.552 55.014 0.538 RESID 91 (A): CB 19.253 19.253 18.447 0.806 RESID 91 (A): H 9.095 9.095 7.470 1.625 RESID 92 (D): N 118.310 118.310 119.165 -0.855 RESID 92 (D): HA 4.417 4.417 4.286 0.131 RESID 92 (D): C 179.053 179.053 178.190 0.863 RESID 92 (D): CA 57.642 57.642 57.139 0.503 RESID 92 (D): CB 40.429 40.429 40.686 -0.257 RESID 92 (D): H 8.898 8.898 7.873 1.025 RESID 93 (A): N 122.980 122.980 121.246 1.734 RESID 93 (A): HA 4.274 4.274 4.070 0.204 RESID 93 (A): C 180.933 180.933 179.575 1.358 RESID 93 (A): CA 55.575 55.575 55.104 0.471 RESID 93 (A): CB 18.176 18.176 18.461 -0.285 RESID 93 (A): H 7.424 7.424 7.577 -0.153 RESID 94 (V): N 123.968 123.968 118.230 5.738 RESID 94 (V): HA 2.944 2.944 3.739 -0.795 RESID 94 (V): C 178.269 178.269 178.089 0.180 RESID 94 (V): CA 66.399 66.399 66.009 0.390 RESID 94 (V): CB 30.703 30.703 31.670 -0.967 RESID 94 (V): H 8.808 8.808 7.381 1.427 RESID 95 (G): N 108.282 108.282 106.890 1.392 RESID 95 (G): C 176.440 176.440 175.323 1.117 RESID 95 (G): CA 47.919 47.919 47.164 0.755 RESID 95 (G): H 9.355 9.355 8.420 0.935 RESID 96 (R): N 120.852 120.852 120.465 0.387 RESID 96 (R): HA 4.203 4.203 4.130 0.073 RESID 96 (R): C 179.101 179.101 178.237 0.864 RESID 96 (R): CA 59.210 59.210 58.933 0.277 RESID 96 (R): CB 30.534 30.534 30.326 0.208 RESID 96 (R): H 8.112 8.112 7.606 0.506 RESID 97 (T): N 117.170 117.170 114.943 2.227 RESID 97 (T): HA 3.986 3.986 4.053 -0.067 RESID 97 (T): C 175.451 175.451 176.573 -1.122 RESID 97 (T): CA 66.867 66.867 65.495 1.372 RESID 97 (T): CB 68.205 68.205 68.885 -0.680 RESID 97 (T): H 7.854 7.854 7.736 0.118 RESID 98 (L): N 115.294 115.294 120.513 -5.219 RESID 98 (L): HA 4.305 4.305 4.218 0.087 RESID 98 (L): C 177.537 177.537 177.408 0.129 RESID 98 (L): CA 54.583 54.583 55.355 -0.772 RESID 98 (L): CB 43.373 43.373 42.591 0.782 RESID 98 (L): H 7.855 7.855 7.963 -0.108 RESID 99 (G): N 111.931 111.931 106.774 5.157 RESID 99 (G): C 173.997 173.997 174.146 -0.149 RESID 99 (G): CA 46.993 46.993 45.122 1.871 RESID 99 (G): H 8.101 8.101 7.644 0.457 RESID 100 (A): N 121.739 121.739 122.092 -0.353 RESID 100 (A): HA 4.737 4.737 4.560 0.177 RESID 100 (A): C 175.351 175.351 175.565 -0.214 RESID 100 (A): CA 50.406 50.406 50.687 -0.281 RESID 100 (A): CB 23.959 23.959 21.385 2.574 RESID 100 (A): H 8.033 8.033 7.674 0.359 RESID 101 (A): N 122.895 122.895 121.904 0.991 RESID 101 (A): HA 4.209 4.209 4.704 -0.495 RESID 101 (A): C 175.179 175.179 175.924 -0.745 RESID 101 (A): CA 52.737 52.737 51.939 0.798 RESID 101 (A): CB 19.814 19.814 19.766 0.048 RESID 101 (A): H 7.782 7.782 8.098 -0.316 RESID 102 (V): N 120.035 120.035 115.877 4.158 RESID 102 (V): HA 5.054 5.054 4.967 0.087 RESID 102 (V): C 176.587 176.587 174.247 2.340 RESID 102 (V): CA 60.988 60.988 59.254 1.734 RESID 102 (V): CB 33.725 33.725 34.989 -1.264 RESID 102 (V): H 7.872 7.872 8.027 -0.155 RESID 103 (E): N 126.469 126.469 123.605 2.864 RESID 103 (E): HA 4.879 4.879 4.567 0.312 RESID 103 (E): C 174.343 174.343 173.770 0.573 RESID 103 (E): CA 54.351 54.351 54.257 0.094 RESID 103 (E): CB 35.595 35.595 32.278 3.317 RESID 103 (E): H 9.215 9.215 8.901 0.314 RESID 104 (L): N 123.109 123.109 118.926 4.183 RESID 104 (L): HA 3.591 3.591 4.140 -0.549 RESID 104 (L): C 178.379 178.379 178.317 0.062 RESID 104 (L): CA 54.920 54.920 55.263 -0.343 RESID 104 (L): CB 42.910 42.910 42.363 0.547 RESID 104 (L): H 8.273 8.273 8.392 -0.119 RESID 105 (R): N 119.790 119.790 118.579 1.211 RESID 105 (R): HA 4.261 4.261 4.201 0.060 RESID 105 (R): C 177.043 177.043 177.106 -0.063 RESID 105 (R): CA 59.310 59.310 57.483 1.827 RESID 105 (R): CB 32.077 32.077 29.399 2.678 RESID 105 (R): H 8.300 8.300 8.269 0.031 RESID 106 (L): N 122.431 122.431 121.690 0.741 RESID 106 (L): HA 4.398 4.398 4.147 0.251 RESID 106 (L): CA 54.701 54.701 57.986 -3.285 RESID 106 (L): CB 42.469 42.469 38.918 3.551 RESID 106 (L): H 8.026 8.026 8.200 -0.174 RESID 107 (P): HA 4.239 4.239 4.124 0.115 RESID 107 (P): C 179.627 179.627 178.590 1.037 RESID 107 (P): CA 65.898 65.898 64.394 1.504 RESID 107 (P): CB 31.519 31.519 31.014 0.505 RESID 108 (E): N 116.744 116.744 119.104 -2.360 RESID 108 (E): HA 4.098 4.098 4.097 0.001 RESID 108 (E): C 176.957 176.957 178.076 -1.119 RESID 108 (E): CA 59.584 59.584 59.077 0.507 RESID 108 (E): CB 29.157 29.157 29.353 -0.196 RESID 108 (E): H 9.605 9.605 8.207 1.398 RESID 109 (L): N 116.575 116.575 119.392 -2.817 RESID 109 (L): HA 4.530 4.530 4.200 0.330 RESID 109 (L): C 177.894 177.894 178.241 -0.347 RESID 109 (L): CA 53.489 53.489 57.097 -3.608 RESID 109 (L): CB 42.241 42.241 41.235 1.006 RESID 109 (L): H 7.630 7.630 7.976 -0.346 RESID 110 (S): N 117.031 117.031 115.016 2.015 RESID 110 (S): HA 3.943 3.943 4.197 -0.254 RESID 110 (S): C 174.273 174.273 175.382 -1.109 RESID 110 (S): CA 59.543 59.543 61.293 -1.750 RESID 110 (S): CB 63.609 63.609 63.335 0.274 RESID 110 (S): H 7.757 7.757 7.889 -0.132 RESID 111 (D): N 117.804 117.804 120.401 -2.597 RESID 111 (D): HA 4.582 4.582 4.592 -0.010 RESID 111 (D): C 176.760 176.760 175.692 1.068 RESID 111 (D): CA 53.976 53.976 54.478 -0.502 RESID 111 (D): CB 40.183 40.183 41.531 -1.348 RESID 111 (D): H 8.315 8.315 7.787 0.528 RESID 112 (Q): N 119.300 119.300 118.402 0.898 RESID 112 (Q): HA 4.300 4.300 4.235 0.065 RESID 112 (Q): CA 55.014 55.014 56.035 -1.020 RESID 112 (Q): CB 26.568 26.568 27.465 -0.897 RESID 112 (Q): H 7.212 7.212 7.809 -0.597 RESID 114 (P): HA 4.527 4.527 4.545 -0.018 RESID 114 (P): C 175.464 175.464 176.069 -0.605 RESID 114 (P): CA 64.069 64.069 62.795 1.274 RESID 114 (P): CB 32.447 32.447 32.104 0.343 RESID 115 (G): N 113.817 113.817 109.910 3.907 RESID 115 (G): C 173.552 173.552 172.923 0.629 RESID 115 (G): CA 43.953 43.953 44.350 -0.397 RESID 115 (G): H 8.443 8.443 8.113 0.330 RESID 116 (V): N 122.049 122.049 121.041 1.008 RESID 116 (V): HA 4.131 4.131 4.593 -0.462 RESID 116 (V): C 174.533 174.533 175.246 -0.713 RESID 116 (V): CA 63.916 63.916 60.520 3.396 RESID 116 (V): CB 32.342 32.342 33.572 -1.230 RESID 116 (V): H 8.957 8.957 8.137 0.820 RESID 117 (I): N 126.102 126.102 124.942 1.160 RESID 117 (I): HA 4.939 4.939 5.260 -0.321 RESID 117 (I): C 174.181 174.181 174.725 -0.544 RESID 117 (I): CA 60.069 60.069 58.792 1.277 RESID 117 (I): CB 42.368 42.368 39.634 2.734 RESID 117 (I): H 7.863 7.863 8.361 -0.498 RESID 118 (V): N 127.665 127.665 126.742 0.923 RESID 118 (V): HA 4.924 4.924 4.123 0.801 RESID 118 (V): C 175.224 175.224 174.943 0.281 RESID 118 (V): CA 60.580 60.580 60.998 -0.418 RESID 118 (V): CB 33.945 33.945 31.281 2.664 RESID 118 (V): H 9.348 9.348 8.223 1.125 RESID 119 (V): N 121.828 121.828 130.264 -8.436 RESID 119 (V): HA 5.563 5.563 4.766 0.797 RESID 119 (V): C 174.425 174.425 175.349 -0.924 RESID 119 (V): CA 58.691 58.691 61.442 -2.751 RESID 119 (V): CB 32.886 32.886 32.658 0.228 RESID 119 (V): H 9.096 9.096 8.152 0.944 RESID 120 (V): N 120.260 120.260 126.895 -6.635 RESID 120 (V): HA 4.818 4.818 4.458 0.360 RESID 120 (V): C 175.649 175.649 175.297 0.352 RESID 120 (V): CA 60.631 60.631 60.123 0.508 RESID 120 (V): CB 34.550 34.550 34.123 0.427 RESID 120 (V): H 8.809 8.809 8.448 0.361 RESID 121 (T): N 114.564 114.564 116.723 -2.159 RESID 121 (T): HA 4.428 4.428 4.586 -0.158 RESID 121 (T): C 173.833 173.833 173.957 -0.124 RESID 121 (T): CA 60.834 60.834 59.750 1.084 RESID 121 (T): CB 69.413 69.413 70.195 -0.782 RESID 121 (T): H 7.859 7.859 8.284 -0.425 N HA C CA CB H RESID 7 (E): -0.332 0.314 -0.046 0.391 0.668 -0.312 RESID 8 (D): 0.722 0.286 -0.217 -0.926 0.597 0.245 RESID 9 (D): 2.789 0.301 ----- 0.103 0.039 -0.252 RESID 11 (S): ----- ----- 1.391 0.731 -0.235 ----- RESID 12 (A): -1.934 -0.519 1.916 0.709 -1.544 -0.287 RESID 13 (I): -2.300 -0.099 ----- 0.110 -0.907 -0.389 RESID 14 (S): -3.595 ----- ----- ----- ----- -0.112 RESID 21 (A): ----- -0.743 1.633 0.006 -1.529 ----- RESID 22 (A): -1.354 -0.368 ----- -0.787 -1.139 -0.576 RESID 28 (V): ----- 0.072 0.253 -0.765 -0.008 ----- RESID 29 (K): -0.121 0.042 ----- -0.419 -0.747 -0.217 RESID 30 (P): ----- -0.110 0.338 0.211 -0.198 ----- RESID 31 (A): 1.910 -0.005 -0.463 0.722 -0.045 0.098 RESID 32 (A): -0.211 0.203 ----- 0.159 -0.563 -0.267 RESID 33 (P): ----- -0.271 1.123 0.254 -0.962 ----- RESID 34 (R): -0.157 -0.059 1.444 -1.029 0.116 -0.006 RESID 35 (A): -4.641 -0.189 0.593 0.005 0.140 -0.294 RESID 36 (E): -4.623 -0.329 -0.015 1.071 0.630 -0.165 RESID 37 (V): -4.427 0.130 -0.323 -0.122 -0.082 -0.356 RESID 38 (R): -0.913 0.058 0.164 -0.271 0.794 -0.029 RESID 39 (V): -6.754 0.527 -0.782 -1.313 1.683 -0.812 RESID 40 (Y): -4.804 -0.365 0.148 0.088 2.622 0.667 RESID 41 (N): -0.392 -0.344 1.351 0.896 -1.141 0.674 RESID 42 (I): -5.257 0.874 1.243 0.139 -0.527 0.300 RESID 43 (S): 3.484 0.094 ----- 1.927 1.434 0.310 RESID 44 (G): ----- ----- -0.848 -1.748 ----- ----- RESID 45 (T): 0.859 0.585 ----- -3.314 1.802 0.033 RESID 47 (G): ----- ----- 0.187 -0.303 ----- ----- RESID 48 (A): -2.550 -0.017 ----- 0.957 0.112 -0.801 RESID 49 (A): ----- 0.044 -0.941 -0.079 0.427 ----- RESID 50 (A): 2.486 -0.062 0.381 1.727 -0.582 0.294 RESID 51 (R): -2.017 0.074 1.544 0.944 0.683 0.162 RESID 52 (T): 3.953 0.159 -0.359 2.529 2.683 -0.110 RESID 53 (A): 0.823 0.014 0.224 1.869 0.474 0.842 RESID 54 (D): -0.992 0.178 1.500 0.519 -0.638 0.556 RESID 55 (R): 1.804 0.110 0.894 0.367 0.123 0.331 RESID 56 (L): -0.916 0.666 0.735 -0.475 0.289 0.702 RESID 57 (K): 2.579 0.510 3.281 1.000 0.314 1.147 RESID 58 (A): 2.399 -0.146 -0.431 1.160 -0.277 0.662 RESID 59 (A): -1.614 0.069 -1.130 -0.529 -0.101 -0.446 RESID 60 (G): -2.171 ----- 0.662 0.426 ----- -0.101 RESID 61 (F): -0.447 -0.348 -0.781 2.030 -0.893 -0.273 RESID 62 (T): 4.727 0.096 -1.937 3.749 -6.912 1.095 RESID 63 (V): 7.336 0.314 3.228 -1.674 -1.394 0.477 RESID 64 (T): 0.880 -0.508 ----- 1.834 -0.447 0.231 RESID 65 (D): ----- -0.706 -0.819 0.457 -0.291 ----- RESID 66 (V): 6.309 -0.396 0.737 1.392 -1.657 -0.408 RESID 67 (G): 1.201 ----- ----- 0.106 ----- -0.393 RESID 68 (N): ----- ----- -0.743 1.070 0.002 ----- RESID 69 (L): 0.137 -0.248 0.236 0.258 3.201 -0.146 RESID 70 (S): -0.616 ----- -0.061 -1.129 -0.273 -0.272 RESID 71 (L): 2.051 -0.139 ----- 0.470 0.608 -0.071 RESID 72 (P): ----- -0.121 0.739 0.236 0.676 ----- RESID 73 (D): -0.299 -0.027 0.384 1.271 -0.216 0.041 RESID 74 (V): 0.297 -0.125 -0.278 0.021 1.089 0.125 RESID 75 (A): -3.338 -0.289 -0.171 -0.080 -0.289 0.257 RESID 76 (A): 0.205 0.069 0.282 -0.195 1.254 -0.153 RESID 77 (T): 4.202 0.520 0.455 0.892 1.688 -0.016 RESID 78 (T): -0.058 -0.215 8.685 0.822 -0.285 0.151 RESID 79 (V): 1.355 0.451 -1.166 -1.928 1.024 0.122 RESID 80 (Y): -4.754 1.371 1.443 1.962 5.099 1.275 RESID 81 (Y): -2.441 0.433 -0.829 0.512 1.788 0.243 RESID 82 (T): -5.587 0.378 -0.242 -1.268 1.216 -0.053 RESID 83 (E): -4.442 -0.062 -0.080 1.252 -1.458 0.108 RESID 84 (V): 2.049 -0.038 0.442 -0.209 0.562 0.178 RESID 85 (E): 2.571 -0.062 ----- 0.366 0.521 -0.307 RESID 86 (G): ----- ----- 1.569 0.730 ----- ----- RESID 87 (E): 0.579 -0.080 0.390 1.785 0.035 0.240 RESID 88 (R): 3.123 -0.510 -0.106 0.545 0.520 0.681 RESID 89 (A): -2.486 0.066 2.772 0.729 -0.071 0.645 RESID 90 (T): 2.723 -0.093 -1.210 1.861 0.189 -0.236 RESID 91 (A): 1.047 -0.271 -0.127 0.538 0.806 1.625 RESID 92 (D): -0.855 0.131 0.863 0.503 -0.257 1.025 RESID 93 (A): 1.734 0.204 1.358 0.471 -0.285 -0.153 RESID 94 (V): 5.738 -0.795 0.180 0.390 -0.967 1.427 RESID 95 (G): 1.392 ----- 1.117 0.755 ----- 0.935 RESID 96 (R): 0.387 0.073 0.864 0.277 0.208 0.506 RESID 97 (T): 2.227 -0.067 -1.122 1.372 -0.680 0.118 RESID 98 (L): -5.219 0.087 0.129 -0.772 0.782 -0.108 RESID 99 (G): 5.157 ----- -0.149 1.871 ----- 0.457 RESID 100 (A): -0.353 0.177 -0.214 -0.281 2.574 0.359 RESID 101 (A): 0.991 -0.495 -0.745 0.798 0.048 -0.316 RESID 102 (V): 4.158 0.087 2.340 1.734 -1.264 -0.155 RESID 103 (E): 2.864 0.312 0.573 0.094 3.317 0.314 RESID 104 (L): 4.183 -0.549 0.062 -0.343 0.547 -0.119 RESID 105 (R): 1.211 0.060 -0.063 1.827 2.678 0.031 RESID 106 (L): 0.741 0.251 ----- -3.285 3.551 -0.174 RESID 107 (P): ----- 0.115 1.037 1.504 0.505 ----- RESID 108 (E): -2.360 0.001 -1.119 0.507 -0.196 1.398 RESID 109 (L): -2.817 0.330 -0.347 -3.608 1.006 -0.346 RESID 110 (S): 2.015 -0.254 -1.109 -1.750 0.274 -0.132 RESID 111 (D): -2.597 -0.010 1.068 -0.502 -1.348 0.528 RESID 112 (Q): 0.898 0.065 ----- -1.020 -0.897 -0.597 RESID 114 (P): ----- -0.018 -0.605 1.274 0.343 ----- RESID 115 (G): 3.907 ----- 0.629 -0.397 ----- 0.330 RESID 116 (V): 1.008 -0.462 -0.713 3.396 -1.230 0.820 RESID 117 (I): 1.160 -0.321 -0.544 1.277 2.734 -0.498 RESID 118 (V): 0.923 0.801 0.281 -0.418 2.664 1.125 RESID 119 (V): -8.436 0.797 -0.924 -2.751 0.228 0.944 RESID 120 (V): -6.635 0.360 0.352 0.508 0.427 0.361 RESID 121 (T): -2.159 -0.158 -0.124 1.084 -0.782 -0.425 DATA CS_STAT_INFO N RMS: 3.112 ppm Count: 87 Average Difference: 0.031 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 101 Average Difference: -0.037 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.382 ppm Count: 87 Average Difference: -0.359 +/- 1.343 ppm DATA CS_STAT_INFO CA RMS: 1.282 ppm Count: 101 Average Difference: -0.297 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.486 ppm Count: 93 Average Difference: -0.255 +/- 1.472 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 87 Average Difference: -0.164 +/- 0.524 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.850 -0.185 RESID 6 (S): CA 58.745 58.745 57.892 0.853 RESID 6 (S): CB 63.870 63.870 62.925 0.945 RESID 7 (E): N 122.278 122.278 122.998 -0.720 RESID 7 (E): HA 4.728 4.728 4.344 0.384 RESID 7 (E): C 176.279 176.279 176.453 -0.174 RESID 7 (E): CA 56.894 56.894 56.363 0.531 RESID 7 (E): CB 30.209 30.209 30.041 0.168 RESID 7 (E): H 8.475 8.475 8.764 -0.289 RESID 8 (D): N 120.753 120.753 120.080 0.673 RESID 8 (D): HA 4.709 4.709 4.440 0.269 RESID 8 (D): C 176.070 176.070 176.162 -0.092 RESID 8 (D): CA 54.366 54.366 55.531 -1.165 RESID 8 (D): CB 41.459 41.459 40.795 0.664 RESID 8 (D): H 8.206 8.206 7.982 0.224 RESID 9 (D): N 121.430 121.430 118.091 3.339 RESID 9 (D): HA 4.703 4.703 4.436 0.268 RESID 9 (D): CA 54.444 54.444 54.584 -0.140 RESID 9 (D): CB 41.220 41.220 41.303 -0.083 RESID 9 (D): H 8.256 8.256 8.514 -0.258 RESID 11 (S): C 174.517 174.517 172.740 1.777 RESID 11 (S): CA 59.364 59.364 59.399 -0.035 RESID 11 (S): CB 63.989 63.989 63.572 0.417 RESID 12 (A): N 125.500 125.500 130.138 -4.638 RESID 12 (A): HA 4.356 4.356 4.750 -0.394 RESID 12 (A): C 177.811 177.811 175.538 2.273 RESID 12 (A): CA 52.815 52.815 52.953 -0.138 RESID 12 (A): CB 19.204 19.204 19.727 -0.523 RESID 12 (A): H 8.087 8.087 8.657 -0.570 RESID 13 (I): N 119.045 119.045 122.052 -3.007 RESID 13 (I): HA 4.193 4.193 4.484 -0.291 RESID 13 (I): CA 61.163 61.163 60.358 0.805 RESID 13 (I): CB 38.721 38.721 39.575 -0.854 RESID 13 (I): H 7.938 7.938 8.298 -0.360 RESID 14 (S): N 119.662 119.662 122.862 -3.200 RESID 14 (S): H 8.339 8.339 8.939 -0.600 RESID 21 (A): HA 4.286 4.286 5.191 -0.905 RESID 21 (A): C 177.013 177.013 175.507 1.506 RESID 21 (A): CA 51.585 51.585 51.469 0.116 RESID 21 (A): CB 19.339 19.339 20.762 -1.423 RESID 22 (A): N 124.579 124.579 126.061 -1.482 RESID 22 (A): HA 4.725 4.725 5.130 -0.405 RESID 22 (A): CA 50.310 50.310 51.058 -0.748 RESID 22 (A): CB 18.232 18.232 19.474 -1.242 RESID 22 (A): H 8.182 8.182 8.820 -0.638 RESID 28 (V): HA 4.135 4.135 4.502 -0.367 RESID 28 (V): C 175.779 175.779 173.947 1.832 RESID 28 (V): CA 62.167 62.167 61.510 0.657 RESID 28 (V): CB 32.681 32.681 33.564 -0.883 RESID 29 (K): N 126.858 126.858 126.588 0.270 RESID 29 (K): HA 4.712 4.712 4.763 -0.051 RESID 29 (K): CA 54.135 54.135 54.270 -0.135 RESID 29 (K): CB 32.646 32.646 32.796 -0.150 RESID 29 (K): H 8.346 8.346 8.434 -0.088 RESID 30 (P): HA 4.402 4.402 4.540 -0.138 RESID 30 (P): C 176.435 176.435 175.515 0.920 RESID 30 (P): CA 62.776 62.776 62.615 0.161 RESID 30 (P): CB 32.154 32.154 32.425 -0.271 RESID 31 (A): N 124.680 124.680 122.067 2.613 RESID 31 (A): HA 4.347 4.347 4.959 -0.612 RESID 31 (A): C 176.860 176.860 176.018 0.842 RESID 31 (A): CA 52.316 52.316 51.456 0.860 RESID 31 (A): CB 19.398 19.398 21.059 -1.661 RESID 31 (A): H 8.324 8.324 8.568 -0.244 RESID 32 (A): N 125.011 125.011 125.217 -0.206 RESID 32 (A): HA 4.736 4.736 4.667 0.069 RESID 32 (A): CA 50.487 50.487 50.619 -0.132 RESID 32 (A): CB 18.203 18.203 18.580 -0.377 RESID 32 (A): H 8.246 8.246 8.409 -0.163 RESID 33 (P): HA 4.466 4.466 4.694 -0.228 RESID 33 (P): C 176.834 176.834 176.165 0.669 RESID 33 (P): CA 62.825 62.825 61.883 0.942 RESID 33 (P): CB 31.995 31.995 32.921 -0.926 RESID 34 (R): N 121.170 121.170 120.191 0.979 RESID 34 (R): HA 4.386 4.386 4.510 -0.124 RESID 34 (R): C 175.853 175.853 174.941 0.912 RESID 34 (R): CA 55.912 55.912 55.692 0.220 RESID 34 (R): CB 31.672 31.672 31.029 0.643 RESID 34 (R): H 8.349 8.349 8.327 0.022 RESID 35 (A): N 124.878 124.878 125.384 -0.506 RESID 35 (A): HA 4.612 4.612 4.598 0.014 RESID 35 (A): C 176.170 176.170 175.528 0.642 RESID 35 (A): CA 51.566 51.566 52.342 -0.776 RESID 35 (A): CB 20.722 20.722 20.235 0.487 RESID 35 (A): H 8.008 8.008 8.452 -0.444 RESID 36 (E): N 119.776 119.776 125.982 -6.206 RESID 36 (E): HA 4.431 4.431 4.592 -0.161 RESID 36 (E): C 174.618 174.618 175.301 -0.683 RESID 36 (E): CA 56.472 56.472 55.703 0.770 RESID 36 (E): CB 31.124 31.124 29.912 1.212 RESID 36 (E): H 8.495 8.495 8.754 -0.259 RESID 37 (V): N 119.808 119.808 125.840 -6.032 RESID 37 (V): HA 4.902 4.902 4.675 0.227 RESID 37 (V): C 174.285 174.285 174.760 -0.475 RESID 37 (V): CA 60.639 60.639 61.798 -1.159 RESID 37 (V): CB 34.612 34.612 32.192 2.420 RESID 37 (V): H 8.494 8.494 8.756 -0.262 RESID 38 (R): N 124.534 124.534 126.225 -1.691 RESID 38 (R): HA 4.926 4.926 5.373 -0.447 RESID 38 (R): C 174.239 174.239 174.322 -0.083 RESID 38 (R): CA 55.092 55.092 53.889 1.203 RESID 38 (R): CB 34.190 34.190 33.936 0.254 RESID 38 (R): H 8.652 8.652 9.140 -0.488 RESID 39 (V): N 121.231 121.231 123.334 -2.103 RESID 39 (V): HA 4.798 4.798 4.496 0.302 RESID 39 (V): C 173.357 173.357 174.525 -1.168 RESID 39 (V): CA 60.638 60.638 61.005 -0.367 RESID 39 (V): CB 34.294 34.294 32.379 1.915 RESID 39 (V): H 7.934 7.934 8.522 -0.588 RESID 40 (Y): N 122.262 122.262 126.113 -3.851 RESID 40 (Y): HA 5.154 5.154 5.334 -0.180 RESID 40 (Y): C 175.124 175.124 174.779 0.345 RESID 40 (Y): CA 55.540 55.540 56.200 -0.660 RESID 40 (Y): CB 42.223 42.223 40.121 2.102 RESID 40 (Y): H 9.343 9.343 8.812 0.531 RESID 41 (N): N 121.684 121.684 121.972 -0.288 RESID 41 (N): HA 5.032 5.032 5.279 -0.247 RESID 41 (N): C 176.301 176.301 174.470 1.831 RESID 41 (N): CA 52.635 52.635 52.141 0.494 RESID 41 (N): CB 39.836 39.836 40.637 -0.801 RESID 41 (N): H 9.287 9.287 8.564 0.723 RESID 42 (I): N 119.462 119.462 125.548 -6.086 RESID 42 (I): HA 5.450 5.450 4.691 0.759 RESID 42 (I): C 176.450 176.450 175.537 0.913 RESID 42 (I): CA 60.513 60.513 61.004 -0.491 RESID 42 (I): CB 38.597 38.597 39.948 -1.351 RESID 42 (I): H 8.541 8.541 8.317 0.224 RESID 43 (S): N 118.212 118.212 115.484 2.728 RESID 43 (S): HA 4.729 4.729 4.621 0.108 RESID 43 (S): CA 58.598 58.598 57.681 0.917 RESID 43 (S): CB 66.262 66.262 64.874 1.388 RESID 43 (S): H 8.142 8.142 7.617 0.525 RESID 44 (G): C 174.414 174.414 173.785 0.629 RESID 44 (G): CA 45.379 45.379 45.453 -0.074 RESID 45 (T): N 116.371 116.371 116.519 -0.148 RESID 45 (T): HA 4.384 4.384 4.549 -0.165 RESID 45 (T): CA 61.814 61.814 60.239 1.575 RESID 45 (T): CB 69.787 69.787 70.170 -0.383 RESID 45 (T): H 8.298 8.298 7.690 0.608 RESID 47 (G): C 175.691 175.691 175.223 0.468 RESID 47 (G): CA 46.191 46.191 45.906 0.285 RESID 48 (A): N 121.957 121.957 123.575 -1.618 RESID 48 (A): HA 4.029 4.029 4.012 0.017 RESID 48 (A): CA 55.402 55.402 54.395 1.007 RESID 48 (A): CB 18.492 18.492 18.290 0.202 RESID 48 (A): H 7.511 7.511 7.873 -0.362 RESID 49 (A): HA 3.984 3.984 3.869 0.115 RESID 49 (A): C 178.073 178.073 178.647 -0.574 RESID 49 (A): CA 54.861 54.861 55.025 -0.164 RESID 49 (A): CB 18.689 18.689 18.444 0.245 RESID 50 (A): N 122.654 122.654 119.942 2.712 RESID 50 (A): HA 3.989 3.989 4.043 -0.054 RESID 50 (A): C 179.642 179.642 179.342 0.300 RESID 50 (A): CA 55.851 55.851 54.079 1.772 RESID 50 (A): CB 17.788 17.788 18.172 -0.383 RESID 50 (A): H 7.965 7.965 7.653 0.312 RESID 51 (R): N 116.659 116.659 118.440 -1.781 RESID 51 (R): HA 4.191 4.191 4.333 -0.142 RESID 51 (R): C 179.931 179.931 178.172 1.759 RESID 51 (R): CA 59.512 59.512 58.162 1.350 RESID 51 (R): CB 30.463 30.463 29.592 0.871 RESID 51 (R): H 7.982 7.982 8.122 -0.140 RESID 52 (T): N 117.745 117.745 113.016 4.729 RESID 52 (T): HA 4.162 4.162 4.036 0.126 RESID 52 (T): C 175.626 175.626 175.968 -0.342 RESID 52 (T): CA 68.565 68.565 66.305 2.260 RESID 52 (T): CB 70.787 70.787 68.219 2.568 RESID 52 (T): H 7.661 7.661 7.631 0.030 RESID 53 (A): N 123.939 123.939 124.525 -0.586 RESID 53 (A): HA 3.886 3.886 3.958 -0.072 RESID 53 (A): C 179.013 179.013 179.187 -0.174 RESID 53 (A): CA 56.197 56.197 54.861 1.336 RESID 53 (A): CB 18.717 18.717 18.441 0.276 RESID 53 (A): H 8.805 8.805 7.442 1.363 RESID 54 (D): N 118.351 118.351 118.419 -0.068 RESID 54 (D): HA 4.432 4.432 4.214 0.218 RESID 54 (D): C 179.376 179.376 178.515 0.861 RESID 54 (D): CA 58.007 58.007 57.791 0.216 RESID 54 (D): CB 40.242 40.242 40.336 -0.094 RESID 54 (D): H 8.327 8.327 7.965 0.362 RESID 55 (R): N 121.120 121.120 120.279 0.841 RESID 55 (R): HA 4.175 4.175 4.070 0.105 RESID 55 (R): C 179.550 179.550 178.818 0.732 RESID 55 (R): CA 59.285 59.285 59.227 0.058 RESID 55 (R): CB 30.320 30.320 30.241 0.079 RESID 55 (R): H 7.723 7.723 7.705 0.018 RESID 56 (L): N 118.659 118.659 119.168 -0.509 RESID 56 (L): HA 4.332 4.332 4.099 0.233 RESID 56 (L): C 179.305 179.305 178.619 0.686 RESID 56 (L): CA 57.437 57.437 57.672 -0.235 RESID 56 (L): CB 41.287 41.287 41.689 -0.402 RESID 56 (L): H 8.215 8.215 7.604 0.611 RESID 57 (K): N 122.713 122.713 120.294 2.419 RESID 57 (K): HA 4.513 4.513 3.687 0.826 RESID 57 (K): C 181.436 181.436 178.779 2.657 RESID 57 (K): CA 60.004 60.004 59.361 0.643 RESID 57 (K): CB 32.437 32.437 32.069 0.368 RESID 57 (K): H 8.914 8.914 8.039 0.875 RESID 58 (A): N 122.423 122.423 120.705 1.718 RESID 58 (A): HA 4.210 4.210 4.347 -0.137 RESID 58 (A): C 178.516 178.516 178.874 -0.358 RESID 58 (A): CA 55.069 55.069 54.184 0.885 RESID 58 (A): CB 17.909 17.909 18.661 -0.752 RESID 58 (A): H 8.026 8.026 7.677 0.349 RESID 59 (A): N 118.347 118.347 119.614 -1.267 RESID 59 (A): HA 4.486 4.486 4.276 0.210 RESID 59 (A): C 176.797 176.797 178.046 -1.249 RESID 59 (A): CA 51.758 51.758 52.834 -1.076 RESID 59 (A): CB 19.369 19.369 19.801 -0.432 RESID 59 (A): H 7.413 7.413 7.591 -0.178 RESID 60 (G): N 104.918 104.918 106.930 -2.012 RESID 60 (G): C 174.741 174.741 174.314 0.427 RESID 60 (G): CA 45.236 45.236 44.663 0.573 RESID 60 (G): H 7.694 7.694 7.968 -0.274 RESID 61 (F): N 118.862 118.862 118.357 0.505 RESID 61 (F): HA 4.495 4.495 4.582 -0.087 RESID 61 (F): C 175.204 175.204 175.226 -0.022 RESID 61 (F): CA 58.483 58.483 57.124 1.359 RESID 61 (F): CB 39.163 39.163 39.245 -0.082 RESID 61 (F): H 7.879 7.879 8.111 -0.232 RESID 62 (T): N 121.319 121.319 115.999 5.320 RESID 62 (T): HA 4.303 4.303 4.128 0.175 RESID 62 (T): C 173.073 173.073 174.046 -0.973 RESID 62 (T): CA 69.389 69.389 63.836 5.553 RESID 62 (T): CB 62.478 62.478 69.489 -7.011 RESID 62 (T): H 9.493 9.493 8.671 0.822 RESID 63 (V): N 128.406 128.406 120.950 7.456 RESID 63 (V): HA 4.660 4.660 4.734 -0.074 RESID 63 (V): C 177.267 177.267 174.350 2.917 RESID 63 (V): CA 60.099 60.099 61.184 -1.085 RESID 63 (V): CB 32.572 32.572 35.833 -3.261 RESID 63 (V): H 8.293 8.293 8.006 0.287 RESID 64 (T): N 118.495 118.495 116.028 2.467 RESID 64 (T): HA 4.350 4.350 5.701 -1.351 RESID 64 (T): CA 62.182 62.182 59.280 2.902 RESID 64 (T): CB 69.143 69.143 71.371 -2.228 RESID 64 (T): H 8.770 8.770 8.482 0.288 RESID 65 (D): HA 4.301 4.301 4.858 -0.557 RESID 65 (D): C 173.778 173.778 173.957 -0.179 RESID 65 (D): CA 54.287 54.287 53.724 0.563 RESID 65 (D): CB 44.018 44.018 44.147 -0.129 RESID 66 (V): N 121.705 121.705 119.092 2.613 RESID 66 (V): HA 4.863 4.863 5.012 -0.149 RESID 66 (V): C 176.234 176.234 174.807 1.427 RESID 66 (V): CA 60.597 60.597 59.472 1.125 RESID 66 (V): CB 34.120 34.120 35.031 -0.911 RESID 66 (V): H 7.849 7.849 8.359 -0.510 RESID 67 (G): N 112.050 112.050 111.377 0.673 RESID 67 (G): CA 45.618 45.618 45.163 0.454 RESID 67 (G): H 8.151 8.151 8.286 -0.135 RESID 68 (N): C 173.771 173.771 174.320 -0.549 RESID 68 (N): CA 53.062 53.062 51.943 1.119 RESID 68 (N): CB 39.832 39.832 40.008 -0.176 RESID 69 (L): N 121.003 121.003 124.731 -3.728 RESID 69 (L): HA 4.537 4.537 4.853 -0.316 RESID 69 (L): C 174.751 174.751 174.667 0.084 RESID 69 (L): CA 53.925 53.925 53.521 0.404 RESID 69 (L): CB 47.313 47.313 46.608 0.705 RESID 69 (L): H 8.276 8.276 8.350 -0.074 RESID 70 (S): N 116.269 116.269 119.772 -3.503 RESID 70 (S): C 173.777 173.777 173.727 0.050 RESID 70 (S): CA 56.923 56.923 58.124 -1.201 RESID 70 (S): CB 63.219 63.219 63.017 0.202 RESID 70 (S): H 8.122 8.122 8.600 -0.478 RESID 71 (L): N 127.999 127.999 127.670 0.329 RESID 71 (L): HA 4.756 4.756 4.602 0.154 RESID 71 (L): CA 52.165 52.165 52.528 -0.363 RESID 71 (L): CB 44.179 44.179 42.101 2.078 RESID 71 (L): H 8.293 8.293 8.027 0.266 RESID 72 (P): HA 4.360 4.360 4.484 -0.124 RESID 72 (P): C 176.922 176.922 176.420 0.502 RESID 72 (P): CA 64.244 64.244 63.897 0.347 RESID 72 (P): CB 32.466 32.466 32.017 0.449 RESID 73 (D): N 115.106 115.106 115.712 -0.606 RESID 73 (D): HA 4.558 4.558 4.535 0.023 RESID 73 (D): C 175.809 175.809 175.848 -0.039 RESID 73 (D): CA 55.145 55.145 54.352 0.793 RESID 73 (D): CB 40.778 40.778 40.798 -0.020 RESID 73 (D): H 8.431 8.431 8.212 0.219 RESID 74 (V): N 122.218 122.218 121.070 1.148 RESID 74 (V): HA 3.966 3.966 4.108 -0.142 RESID 74 (V): C 175.339 175.339 174.928 0.411 RESID 74 (V): CA 63.871 63.871 62.375 1.496 RESID 74 (V): CB 32.075 32.075 32.509 -0.434 RESID 74 (V): H 7.468 7.468 7.436 0.032 RESID 75 (A): N 128.630 128.630 128.708 -0.078 RESID 75 (A): HA 4.425 4.425 4.514 -0.089 RESID 75 (A): C 176.404 176.404 176.074 0.330 RESID 75 (A): CA 52.427 52.427 52.207 0.220 RESID 75 (A): CB 20.471 20.471 20.224 0.247 RESID 75 (A): H 8.581 8.581 8.811 -0.230 RESID 76 (A): N 120.481 120.481 122.089 -1.608 RESID 76 (A): HA 4.657 4.657 4.506 0.151 RESID 76 (A): C 175.925 175.925 176.076 -0.151 RESID 76 (A): CA 50.995 50.995 51.967 -0.972 RESID 76 (A): CB 22.365 22.365 20.965 1.400 RESID 76 (A): H 7.438 7.438 7.488 -0.050 RESID 77 (T): N 121.464 121.464 118.976 2.488 RESID 77 (T): HA 4.734 4.734 4.561 0.173 RESID 77 (T): C 174.143 174.143 174.301 -0.158 RESID 77 (T): CA 63.914 63.914 62.768 1.146 RESID 77 (T): CB 70.070 70.070 68.459 1.611 RESID 77 (T): H 8.390 8.390 8.428 -0.038 RESID 78 (T): N 123.538 123.538 123.044 0.494 RESID 78 (T): HA 4.644 4.644 4.548 0.096 RESID 78 (T): C 181.684 181.684 172.154 9.530 RESID 78 (T): CA 62.511 62.511 61.362 1.149 RESID 78 (T): CB 72.846 72.846 72.738 0.108 RESID 78 (T): H 8.355 8.355 8.313 0.042 RESID 79 (V): N 126.455 126.455 123.399 3.056 RESID 79 (V): HA 4.596 4.596 4.533 0.063 RESID 79 (V): C 173.702 173.702 174.721 -1.019 RESID 79 (V): CA 60.385 60.385 61.605 -1.220 RESID 79 (V): CB 33.089 33.089 32.002 1.087 RESID 79 (V): H 8.685 8.685 8.592 0.093 RESID 80 (Y): N 123.574 123.574 127.301 -3.727 RESID 80 (Y): HA 6.400 6.400 5.556 0.844 RESID 80 (Y): C 176.410 176.410 175.803 0.607 RESID 80 (Y): CA 56.608 56.608 55.042 1.566 RESID 80 (Y): CB 42.567 42.567 40.212 2.355 RESID 80 (Y): H 9.702 9.702 8.701 1.001 RESID 81 (Y): N 117.754 117.754 116.913 0.841 RESID 81 (Y): HA 5.474 5.474 5.443 0.031 RESID 81 (Y): C 173.237 173.237 174.024 -0.787 RESID 81 (Y): CA 55.498 55.498 55.160 0.338 RESID 81 (Y): CB 42.249 42.249 40.389 1.860 RESID 81 (Y): H 8.221 8.221 8.365 -0.144 RESID 82 (T): N 111.056 111.056 113.517 -2.461 RESID 82 (T): HA 4.724 4.724 4.682 0.042 RESID 82 (T): C 174.521 174.521 173.619 0.902 RESID 82 (T): CA 60.896 60.896 60.159 0.737 RESID 82 (T): CB 71.506 71.506 71.415 0.091 RESID 82 (T): H 8.245 8.245 8.287 -0.042 RESID 83 (E): N 117.058 117.058 119.704 -2.646 RESID 83 (E): HA 4.477 4.477 4.410 0.067 RESID 83 (E): C 176.152 176.152 176.354 -0.202 RESID 83 (E): CA 57.179 57.179 55.856 1.323 RESID 83 (E): CB 28.714 28.714 29.097 -0.383 RESID 83 (E): H 8.772 8.772 8.671 0.101 RESID 84 (V): N 123.039 123.039 122.059 0.980 RESID 84 (V): HA 3.894 3.894 3.719 0.175 RESID 84 (V): C 177.170 177.170 175.771 1.399 RESID 84 (V): CA 63.678 63.678 64.338 -0.660 RESID 84 (V): CB 32.474 32.474 30.196 2.278 RESID 84 (V): H 7.818 7.818 7.649 0.169 RESID 85 (E): N 129.351 129.351 125.855 3.496 RESID 85 (E): HA 3.892 3.892 3.929 -0.038 RESID 85 (E): CA 59.005 59.005 58.619 0.386 RESID 85 (E): CB 29.523 29.523 28.512 1.011 RESID 85 (E): H 8.796 8.796 8.605 0.191 RESID 86 (G): C 176.321 176.321 174.135 2.186 RESID 86 (G): CA 45.876 45.876 45.014 0.862 RESID 87 (E): N 121.773 121.773 122.059 -0.286 RESID 87 (E): HA 3.948 3.948 3.907 0.041 RESID 87 (E): C 178.276 178.276 178.170 0.106 RESID 87 (E): CA 61.762 61.762 60.127 1.635 RESID 87 (E): CB 30.096 30.096 29.686 0.410 RESID 87 (E): H 8.133 8.133 7.869 0.264 RESID 88 (R): N 121.466 121.466 117.541 3.925 RESID 88 (R): HA 3.362 3.362 3.562 -0.200 RESID 88 (R): C 177.229 177.229 177.727 -0.498 RESID 88 (R): CA 59.493 59.493 58.985 0.508 RESID 88 (R): CB 29.059 29.059 28.840 0.219 RESID 88 (R): H 9.132 9.132 8.214 0.918 RESID 89 (A): N 119.527 119.527 121.025 -1.498 RESID 89 (A): HA 4.183 4.183 4.195 -0.012 RESID 89 (A): C 181.949 181.949 179.326 2.623 RESID 89 (A): CA 55.282 55.282 54.517 0.765 RESID 89 (A): CB 18.128 18.128 17.976 0.152 RESID 89 (A): H 8.388 8.388 7.660 0.728 RESID 90 (T): N 115.279 115.279 115.167 0.112 RESID 90 (T): HA 4.146 4.146 4.025 0.121 RESID 90 (T): C 175.118 175.118 176.176 -1.058 RESID 90 (T): CA 66.607 66.607 66.251 0.356 RESID 90 (T): CB 68.971 68.971 68.647 0.324 RESID 90 (T): H 7.640 7.640 7.620 0.020 RESID 91 (A): N 124.784 124.784 123.694 1.090 RESID 91 (A): HA 3.769 3.769 4.037 -0.268 RESID 91 (A): C 178.546 178.546 178.615 -0.069 RESID 91 (A): CA 55.552 55.552 54.824 0.728 RESID 91 (A): CB 19.253 19.253 18.409 0.844 RESID 91 (A): H 9.095 9.095 7.997 1.098 RESID 92 (D): N 118.310 118.310 119.855 -1.545 RESID 92 (D): HA 4.417 4.417 4.222 0.195 RESID 92 (D): C 179.053 179.053 178.074 0.979 RESID 92 (D): CA 57.642 57.642 57.819 -0.177 RESID 92 (D): CB 40.429 40.429 40.649 -0.220 RESID 92 (D): H 8.898 8.898 7.945 0.953 RESID 93 (A): N 122.980 122.980 121.346 1.634 RESID 93 (A): HA 4.274 4.274 4.057 0.217 RESID 93 (A): C 180.933 180.933 179.565 1.368 RESID 93 (A): CA 55.575 55.575 55.328 0.247 RESID 93 (A): CB 18.176 18.176 18.308 -0.132 RESID 93 (A): H 7.424 7.424 7.730 -0.306 RESID 94 (V): N 123.968 123.968 119.195 4.773 RESID 94 (V): HA 2.944 2.944 3.687 -0.743 RESID 94 (V): C 178.269 178.269 178.329 -0.060 RESID 94 (V): CA 66.399 66.399 66.356 0.043 RESID 94 (V): CB 30.703 30.703 31.516 -0.813 RESID 94 (V): H 8.808 8.808 7.208 1.600 RESID 95 (G): N 108.282 108.282 106.211 2.071 RESID 95 (G): C 176.440 176.440 175.870 0.570 RESID 95 (G): CA 47.919 47.919 46.962 0.957 RESID 95 (G): H 9.355 9.355 8.126 1.229 RESID 96 (R): N 120.852 120.852 119.865 0.987 RESID 96 (R): HA 4.203 4.203 4.214 -0.011 RESID 96 (R): C 179.101 179.101 178.139 0.962 RESID 96 (R): CA 59.210 59.210 58.514 0.696 RESID 96 (R): CB 30.534 30.534 30.332 0.202 RESID 96 (R): H 8.112 8.112 7.768 0.344 RESID 97 (T): N 117.170 117.170 115.894 1.276 RESID 97 (T): HA 3.986 3.986 4.157 -0.171 RESID 97 (T): C 175.451 175.451 175.746 -0.295 RESID 97 (T): CA 66.867 66.867 65.766 1.101 RESID 97 (T): CB 68.205 68.205 69.006 -0.801 RESID 97 (T): H 7.854 7.854 7.698 0.156 RESID 98 (L): N 115.294 115.294 121.441 -6.147 RESID 98 (L): HA 4.305 4.305 4.337 -0.032 RESID 98 (L): C 177.537 177.537 177.687 -0.150 RESID 98 (L): CA 54.583 54.583 55.516 -0.933 RESID 98 (L): CB 43.373 43.373 42.788 0.585 RESID 98 (L): H 7.855 7.855 7.986 -0.131 RESID 99 (G): N 111.931 111.931 104.784 7.147 RESID 99 (G): C 173.997 173.997 174.107 -0.110 RESID 99 (G): CA 46.993 46.993 44.836 2.157 RESID 99 (G): H 8.101 8.101 7.857 0.244 RESID 100 (A): N 121.739 121.739 121.797 -0.058 RESID 100 (A): HA 4.737 4.737 4.455 0.282 RESID 100 (A): C 175.351 175.351 175.711 -0.360 RESID 100 (A): CA 50.406 50.406 50.751 -0.345 RESID 100 (A): CB 23.959 23.959 20.968 2.991 RESID 100 (A): H 8.033 8.033 7.481 0.552 RESID 101 (A): N 122.895 122.895 121.715 1.180 RESID 101 (A): HA 4.209 4.209 4.616 -0.407 RESID 101 (A): C 175.179 175.179 176.408 -1.229 RESID 101 (A): CA 52.737 52.737 51.488 1.249 RESID 101 (A): CB 19.814 19.814 19.378 0.436 RESID 101 (A): H 7.782 7.782 8.639 -0.857 RESID 102 (V): N 120.035 120.035 118.530 1.505 RESID 102 (V): HA 5.054 5.054 5.346 -0.292 RESID 102 (V): C 176.587 176.587 175.570 1.017 RESID 102 (V): CA 60.988 60.988 60.372 0.616 RESID 102 (V): CB 33.725 33.725 33.585 0.140 RESID 102 (V): H 7.872 7.872 8.409 -0.537 RESID 103 (E): N 126.469 126.469 124.582 1.887 RESID 103 (E): HA 4.879 4.879 4.393 0.486 RESID 103 (E): C 174.343 174.343 173.792 0.551 RESID 103 (E): CA 54.351 54.351 54.634 -0.283 RESID 103 (E): CB 35.595 35.595 34.477 1.117 RESID 103 (E): H 9.215 9.215 8.520 0.695 RESID 104 (L): N 123.109 123.109 120.126 2.983 RESID 104 (L): HA 3.591 3.591 4.061 -0.470 RESID 104 (L): C 178.379 178.379 177.766 0.613 RESID 104 (L): CA 54.920 54.920 55.627 -0.707 RESID 104 (L): CB 42.910 42.910 43.017 -0.107 RESID 104 (L): H 8.273 8.273 8.271 0.002 RESID 105 (R): N 119.790 119.790 120.626 -0.836 RESID 105 (R): HA 4.261 4.261 3.971 0.290 RESID 105 (R): C 177.043 177.043 175.956 1.087 RESID 105 (R): CA 59.310 59.310 57.601 1.709 RESID 105 (R): CB 32.077 32.077 29.915 2.163 RESID 105 (R): H 8.300 8.300 8.033 0.267 RESID 106 (L): N 122.431 122.431 114.357 8.074 RESID 106 (L): HA 4.398 4.398 3.973 0.425 RESID 106 (L): CA 54.701 54.701 54.147 0.554 RESID 106 (L): CB 42.469 42.469 40.919 1.550 RESID 106 (L): H 8.026 8.026 7.643 0.383 RESID 107 (P): HA 4.239 4.239 4.139 0.100 RESID 107 (P): C 179.627 179.627 178.251 1.376 RESID 107 (P): CA 65.898 65.898 65.329 0.570 RESID 107 (P): CB 31.519 31.519 31.330 0.189 RESID 108 (E): N 116.744 116.744 117.686 -0.942 RESID 108 (E): HA 4.098 4.098 4.128 -0.030 RESID 108 (E): C 176.957 176.957 178.226 -1.269 RESID 108 (E): CA 59.584 59.584 58.618 0.966 RESID 108 (E): CB 29.157 29.157 28.217 0.940 RESID 108 (E): H 9.605 9.605 8.730 0.875 RESID 109 (L): N 116.575 116.575 120.290 -3.715 RESID 109 (L): HA 4.530 4.530 4.255 0.275 RESID 109 (L): C 177.894 177.894 176.769 1.125 RESID 109 (L): CA 53.489 53.489 55.386 -1.897 RESID 109 (L): CB 42.241 42.241 41.591 0.650 RESID 109 (L): H 7.630 7.630 7.583 0.047 RESID 110 (S): N 117.031 117.031 113.791 3.240 RESID 110 (S): HA 3.943 3.943 4.386 -0.443 RESID 110 (S): C 174.273 174.273 174.989 -0.716 RESID 110 (S): CA 59.543 59.543 59.869 -0.326 RESID 110 (S): CB 63.609 63.609 63.510 0.099 RESID 110 (S): H 7.757 7.757 7.564 0.193 RESID 111 (D): N 117.804 117.804 120.187 -2.383 RESID 111 (D): HA 4.582 4.582 4.641 -0.059 RESID 111 (D): C 176.760 176.760 174.909 1.851 RESID 111 (D): CA 53.976 53.976 55.526 -1.550 RESID 111 (D): CB 40.183 40.183 41.817 -1.634 RESID 111 (D): H 8.315 8.315 7.856 0.459 RESID 112 (Q): N 119.300 119.300 116.408 2.892 RESID 112 (Q): HA 4.300 4.300 4.667 -0.367 RESID 112 (Q): CA 55.014 55.014 52.262 2.752 RESID 112 (Q): CB 26.568 26.568 29.124 -2.556 RESID 112 (Q): H 7.212 7.212 7.547 -0.335 RESID 114 (P): HA 4.527 4.527 4.303 0.224 RESID 114 (P): C 175.464 175.464 176.435 -0.971 RESID 114 (P): CA 64.069 64.069 63.488 0.581 RESID 114 (P): CB 32.447 32.447 32.512 -0.065 RESID 115 (G): N 113.817 113.817 106.601 7.216 RESID 115 (G): C 173.552 173.552 173.188 0.364 RESID 115 (G): CA 43.953 43.953 45.146 -1.193 RESID 115 (G): H 8.443 8.443 7.756 0.687 RESID 116 (V): N 122.049 122.049 123.633 -1.584 RESID 116 (V): HA 4.131 4.131 4.794 -0.663 RESID 116 (V): C 174.533 174.533 175.473 -0.940 RESID 116 (V): CA 63.916 63.916 62.893 1.023 RESID 116 (V): CB 32.342 32.342 32.122 0.220 RESID 116 (V): H 8.957 8.957 8.130 0.827 RESID 117 (I): N 126.102 126.102 124.603 1.499 RESID 117 (I): HA 4.939 4.939 5.442 -0.503 RESID 117 (I): C 174.181 174.181 174.373 -0.192 RESID 117 (I): CA 60.069 60.069 58.704 1.365 RESID 117 (I): CB 42.368 42.368 40.602 1.766 RESID 117 (I): H 7.863 7.863 8.683 -0.820 RESID 118 (V): N 127.665 127.665 128.029 -0.364 RESID 118 (V): HA 4.924 4.924 4.293 0.631 RESID 118 (V): C 175.224 175.224 173.946 1.278 RESID 118 (V): CA 60.580 60.580 60.936 -0.356 RESID 118 (V): CB 33.945 33.945 32.716 1.229 RESID 118 (V): H 9.348 9.348 8.494 0.854 RESID 119 (V): N 121.828 121.828 130.635 -8.807 RESID 119 (V): HA 5.563 5.563 5.145 0.418 RESID 119 (V): C 174.425 174.425 173.713 0.712 RESID 119 (V): CA 58.691 58.691 59.498 -0.806 RESID 119 (V): CB 32.886 32.886 33.672 -0.785 RESID 119 (V): H 9.096 9.096 8.356 0.740 RESID 120 (V): N 120.260 120.260 128.630 -8.370 RESID 120 (V): HA 4.818 4.818 4.491 0.327 RESID 120 (V): C 175.649 175.649 175.270 0.379 RESID 120 (V): CA 60.631 60.631 60.207 0.424 RESID 120 (V): CB 34.550 34.550 33.245 1.305 RESID 120 (V): H 8.809 8.809 8.484 0.325 RESID 121 (T): N 114.564 114.564 116.130 -1.566 RESID 121 (T): HA 4.428 4.428 4.682 -0.254 RESID 121 (T): C 173.833 173.833 174.080 -0.247 RESID 121 (T): CA 60.834 60.834 59.317 1.517 RESID 121 (T): CB 69.413 69.413 71.047 -1.634 RESID 121 (T): H 7.859 7.859 8.388 -0.529 N HA C CA CB H RESID 7 (E): -0.720 0.384 -0.174 0.531 0.168 -0.289 RESID 8 (D): 0.673 0.269 -0.092 -1.165 0.664 0.224 RESID 9 (D): 3.339 0.268 ----- -0.140 -0.083 -0.258 RESID 11 (S): ----- ----- 1.777 -0.035 0.417 ----- RESID 12 (A): -4.638 -0.394 2.273 -0.138 -0.523 -0.570 RESID 13 (I): -3.007 -0.291 ----- 0.805 -0.854 -0.360 RESID 14 (S): -3.200 ----- ----- ----- ----- -0.600 RESID 21 (A): ----- -0.905 1.506 0.116 -1.423 ----- RESID 22 (A): -1.482 -0.405 ----- -0.748 -1.242 -0.638 RESID 28 (V): ----- -0.367 1.832 0.657 -0.883 ----- RESID 29 (K): 0.270 -0.051 ----- -0.135 -0.150 -0.088 RESID 30 (P): ----- -0.138 0.920 0.161 -0.271 ----- RESID 31 (A): 2.613 -0.612 0.842 0.860 -1.661 -0.244 RESID 32 (A): -0.206 0.069 ----- -0.132 -0.377 -0.163 RESID 33 (P): ----- -0.228 0.669 0.942 -0.926 ----- RESID 34 (R): 0.979 -0.124 0.912 0.220 0.643 0.022 RESID 35 (A): -0.506 0.014 0.642 -0.776 0.487 -0.444 RESID 36 (E): -6.206 -0.161 -0.683 0.770 1.212 -0.259 RESID 37 (V): -6.032 0.227 -0.475 -1.159 2.420 -0.262 RESID 38 (R): -1.691 -0.447 -0.083 1.203 0.254 -0.488 RESID 39 (V): -2.103 0.302 -1.168 -0.367 1.915 -0.588 RESID 40 (Y): -3.851 -0.180 0.345 -0.660 2.102 0.531 RESID 41 (N): -0.288 -0.247 1.831 0.494 -0.801 0.723 RESID 42 (I): -6.086 0.759 0.913 -0.491 -1.351 0.224 RESID 43 (S): 2.728 0.108 ----- 0.917 1.388 0.525 RESID 44 (G): ----- ----- 0.629 -0.074 ----- ----- RESID 45 (T): -0.148 -0.165 ----- 1.575 -0.383 0.608 RESID 47 (G): ----- ----- 0.468 0.285 ----- ----- RESID 48 (A): -1.618 0.017 ----- 1.007 0.202 -0.362 RESID 49 (A): ----- 0.115 -0.574 -0.164 0.245 ----- RESID 50 (A): 2.712 -0.054 0.300 1.772 -0.383 0.312 RESID 51 (R): -1.781 -0.142 1.759 1.350 0.871 -0.140 RESID 52 (T): 4.729 0.126 -0.342 2.260 2.568 0.030 RESID 53 (A): -0.586 -0.072 -0.174 1.336 0.276 1.363 RESID 54 (D): -0.068 0.218 0.861 0.216 -0.094 0.362 RESID 55 (R): 0.841 0.105 0.732 0.058 0.079 0.018 RESID 56 (L): -0.509 0.233 0.686 -0.235 -0.402 0.611 RESID 57 (K): 2.419 0.826 2.657 0.643 0.368 0.875 RESID 58 (A): 1.718 -0.137 -0.358 0.885 -0.752 0.349 RESID 59 (A): -1.267 0.210 -1.249 -1.076 -0.432 -0.178 RESID 60 (G): -2.012 ----- 0.427 0.573 ----- -0.274 RESID 61 (F): 0.505 -0.087 -0.022 1.359 -0.082 -0.232 RESID 62 (T): 5.320 0.175 -0.973 5.553 -7.011 0.822 RESID 63 (V): 7.456 -0.074 2.917 -1.085 -3.261 0.287 RESID 64 (T): 2.467 -1.351 ----- 2.902 -2.228 0.288 RESID 65 (D): ----- -0.557 -0.179 0.563 -0.129 ----- RESID 66 (V): 2.613 -0.149 1.427 1.125 -0.911 -0.510 RESID 67 (G): 0.673 ----- ----- 0.454 ----- -0.135 RESID 68 (N): ----- ----- -0.549 1.119 -0.176 ----- RESID 69 (L): -3.728 -0.316 0.084 0.404 0.705 -0.074 RESID 70 (S): -3.503 ----- 0.050 -1.201 0.202 -0.478 RESID 71 (L): 0.329 0.154 ----- -0.363 2.078 0.266 RESID 72 (P): ----- -0.124 0.502 0.347 0.449 ----- RESID 73 (D): -0.606 0.023 -0.039 0.793 -0.020 0.219 RESID 74 (V): 1.148 -0.142 0.411 1.496 -0.434 0.032 RESID 75 (A): -0.078 -0.089 0.330 0.220 0.247 -0.230 RESID 76 (A): -1.608 0.151 -0.151 -0.972 1.400 -0.050 RESID 77 (T): 2.488 0.173 -0.158 1.146 1.611 -0.038 RESID 78 (T): 0.494 0.096 9.530 1.149 0.108 0.042 RESID 79 (V): 3.056 0.063 -1.019 -1.220 1.087 0.093 RESID 80 (Y): -3.727 0.844 0.607 1.566 2.355 1.001 RESID 81 (Y): 0.841 0.031 -0.787 0.338 1.860 -0.144 RESID 82 (T): -2.461 0.042 0.902 0.737 0.091 -0.042 RESID 83 (E): -2.646 0.067 -0.202 1.323 -0.383 0.101 RESID 84 (V): 0.980 0.175 1.399 -0.660 2.278 0.169 RESID 85 (E): 3.496 -0.038 ----- 0.386 1.011 0.191 RESID 86 (G): ----- ----- 2.186 0.862 ----- ----- RESID 87 (E): -0.286 0.041 0.106 1.635 0.410 0.264 RESID 88 (R): 3.925 -0.200 -0.498 0.508 0.219 0.918 RESID 89 (A): -1.498 -0.012 2.623 0.765 0.152 0.728 RESID 90 (T): 0.112 0.121 -1.058 0.356 0.324 0.020 RESID 91 (A): 1.090 -0.268 -0.069 0.728 0.844 1.098 RESID 92 (D): -1.545 0.195 0.979 -0.177 -0.220 0.953 RESID 93 (A): 1.634 0.217 1.368 0.247 -0.132 -0.306 RESID 94 (V): 4.773 -0.743 -0.060 0.043 -0.813 1.600 RESID 95 (G): 2.071 ----- 0.570 0.957 ----- 1.229 RESID 96 (R): 0.987 -0.011 0.962 0.696 0.202 0.344 RESID 97 (T): 1.276 -0.171 -0.295 1.101 -0.801 0.156 RESID 98 (L): -6.147 -0.032 -0.150 -0.933 0.585 -0.131 RESID 99 (G): 7.147 ----- -0.110 2.157 ----- 0.244 RESID 100 (A): -0.058 0.282 -0.360 -0.345 2.991 0.552 RESID 101 (A): 1.180 -0.407 -1.229 1.249 0.436 -0.857 RESID 102 (V): 1.505 -0.292 1.017 0.616 0.140 -0.537 RESID 103 (E): 1.887 0.486 0.551 -0.283 1.117 0.695 RESID 104 (L): 2.983 -0.470 0.613 -0.707 -0.107 0.002 RESID 105 (R): -0.836 0.290 1.087 1.709 2.163 0.267 RESID 106 (L): 8.074 0.425 ----- 0.554 1.550 0.383 RESID 107 (P): ----- 0.100 1.376 0.570 0.189 ----- RESID 108 (E): -0.942 -0.030 -1.269 0.966 0.940 0.875 RESID 109 (L): -3.715 0.275 1.125 -1.897 0.650 0.047 RESID 110 (S): 3.240 -0.443 -0.716 -0.326 0.099 0.193 RESID 111 (D): -2.383 -0.059 1.851 -1.550 -1.634 0.459 RESID 112 (Q): 2.892 -0.367 ----- 2.752 -2.556 -0.335 RESID 114 (P): ----- 0.224 -0.971 0.581 -0.065 ----- RESID 115 (G): 7.216 ----- 0.364 -1.193 ----- 0.687 RESID 116 (V): -1.584 -0.663 -0.940 1.023 0.220 0.827 RESID 117 (I): 1.499 -0.503 -0.192 1.365 1.766 -0.820 RESID 118 (V): -0.364 0.631 1.278 -0.356 1.229 0.854 RESID 119 (V): -8.807 0.418 0.712 -0.806 -0.785 0.740 RESID 120 (V): -8.370 0.327 0.379 0.424 1.305 0.325 RESID 121 (T): -1.566 -0.254 -0.247 1.517 -1.634 -0.529 DATA CS_STAT_INFO N RMS: 3.237 ppm Count: 87 Average Difference: -0.045 +/- 3.255 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 101 Average Difference: 0.017 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 1.444 ppm Count: 87 Average Difference: -0.488 +/- 1.367 ppm DATA CS_STAT_INFO CA RMS: 1.145 ppm Count: 101 Average Difference: -0.448 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 93 Average Difference: -0.149 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 87 Average Difference: -0.151 +/- 0.515 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.769 -0.104 RESID 6 (S): CA 58.745 58.745 57.742 1.003 RESID 6 (S): CB 63.870 63.870 63.411 0.459 RESID 7 (E): N 122.278 122.278 125.855 -3.577 RESID 7 (E): HA 4.728 4.728 4.280 0.448 RESID 7 (E): C 176.279 176.279 177.005 -0.726 RESID 7 (E): CA 56.894 56.894 56.999 -0.105 RESID 7 (E): CB 30.209 30.209 29.936 0.273 RESID 7 (E): H 8.475 8.475 8.757 -0.282 RESID 8 (D): N 120.753 120.753 119.234 1.519 RESID 8 (D): HA 4.709 4.709 4.386 0.323 RESID 8 (D): C 176.070 176.070 177.130 -1.060 RESID 8 (D): CA 54.366 54.366 56.255 -1.889 RESID 8 (D): CB 41.459 41.459 40.990 0.469 RESID 8 (D): H 8.206 8.206 8.374 -0.168 RESID 9 (D): N 121.430 121.430 117.981 3.449 RESID 9 (D): HA 4.703 4.703 4.226 0.477 RESID 9 (D): CA 54.444 54.444 56.193 -1.749 RESID 9 (D): CB 41.220 41.220 40.827 0.393 RESID 9 (D): H 8.256 8.256 8.658 -0.402 RESID 11 (S): C 174.517 174.517 172.711 1.806 RESID 11 (S): CA 59.364 59.364 58.539 0.825 RESID 11 (S): CB 63.989 63.989 63.969 0.020 RESID 12 (A): N 125.500 125.500 129.353 -3.853 RESID 12 (A): HA 4.356 4.356 4.738 -0.382 RESID 12 (A): C 177.811 177.811 176.020 1.791 RESID 12 (A): CA 52.815 52.815 52.245 0.570 RESID 12 (A): CB 19.204 19.204 20.346 -1.143 RESID 12 (A): H 8.087 8.087 8.378 -0.291 RESID 13 (I): N 119.045 119.045 120.956 -1.911 RESID 13 (I): HA 4.193 4.193 4.285 -0.092 RESID 13 (I): CA 61.163 61.163 60.810 0.353 RESID 13 (I): CB 38.721 38.721 39.696 -0.975 RESID 13 (I): H 7.938 7.938 8.320 -0.382 RESID 14 (S): N 119.662 119.662 124.134 -4.472 RESID 14 (S): H 8.339 8.339 8.440 -0.101 RESID 21 (A): HA 4.286 4.286 4.789 -0.503 RESID 21 (A): C 177.013 177.013 175.958 1.055 RESID 21 (A): CA 51.585 51.585 52.156 -0.571 RESID 21 (A): CB 19.339 19.339 20.439 -1.099 RESID 22 (A): N 124.579 124.579 125.978 -1.399 RESID 22 (A): HA 4.725 4.725 4.585 0.140 RESID 22 (A): CA 50.310 50.310 50.788 -0.478 RESID 22 (A): CB 18.232 18.232 18.063 0.169 RESID 22 (A): H 8.182 8.182 8.172 0.010 RESID 28 (V): HA 4.135 4.135 4.305 -0.170 RESID 28 (V): C 175.779 175.779 175.012 0.767 RESID 28 (V): CA 62.167 62.167 61.842 0.326 RESID 28 (V): CB 32.681 32.681 33.720 -1.039 RESID 29 (K): N 126.858 126.858 127.249 -0.391 RESID 29 (K): HA 4.712 4.712 4.692 0.020 RESID 29 (K): CA 54.135 54.135 54.819 -0.684 RESID 29 (K): CB 32.646 32.646 32.060 0.586 RESID 29 (K): H 8.346 8.346 8.537 -0.191 RESID 30 (P): HA 4.402 4.402 4.732 -0.330 RESID 30 (P): C 176.435 176.435 175.416 1.019 RESID 30 (P): CA 62.776 62.776 62.390 0.386 RESID 30 (P): CB 32.154 32.154 33.244 -1.090 RESID 31 (A): N 124.680 124.680 121.535 3.145 RESID 31 (A): HA 4.347 4.347 5.032 -0.685 RESID 31 (A): C 176.860 176.860 175.469 1.391 RESID 31 (A): CA 52.316 52.316 51.764 0.552 RESID 31 (A): CB 19.398 19.398 20.918 -1.520 RESID 31 (A): H 8.324 8.324 8.696 -0.372 RESID 32 (A): N 125.011 125.011 123.510 1.501 RESID 32 (A): HA 4.736 4.736 4.517 0.219 RESID 32 (A): CA 50.487 50.487 51.505 -1.018 RESID 32 (A): CB 18.203 18.203 19.491 -1.288 RESID 32 (A): H 8.246 8.246 8.265 -0.019 RESID 33 (P): HA 4.466 4.466 4.478 -0.012 RESID 33 (P): C 176.834 176.834 176.223 0.611 RESID 33 (P): CA 62.825 62.825 62.618 0.207 RESID 33 (P): CB 31.995 31.995 32.259 -0.264 RESID 34 (R): N 121.170 121.170 124.174 -3.004 RESID 34 (R): HA 4.386 4.386 4.541 -0.155 RESID 34 (R): C 175.853 175.853 175.372 0.481 RESID 34 (R): CA 55.912 55.912 55.200 0.712 RESID 34 (R): CB 31.672 31.672 31.145 0.527 RESID 34 (R): H 8.349 8.349 8.396 -0.047 RESID 35 (A): N 124.878 124.878 126.652 -1.774 RESID 35 (A): HA 4.612 4.612 4.504 0.108 RESID 35 (A): C 176.170 176.170 177.207 -1.037 RESID 35 (A): CA 51.566 51.566 51.042 0.524 RESID 35 (A): CB 20.722 20.722 20.328 0.394 RESID 35 (A): H 8.008 8.008 8.364 -0.356 RESID 36 (E): N 119.776 119.776 119.595 0.181 RESID 36 (E): HA 4.431 4.431 4.328 0.103 RESID 36 (E): C 174.618 174.618 175.354 -0.736 RESID 36 (E): CA 56.472 56.472 56.483 -0.010 RESID 36 (E): CB 31.124 31.124 28.614 2.510 RESID 36 (E): H 8.495 8.495 8.673 -0.178 RESID 37 (V): N 119.808 119.808 124.872 -5.064 RESID 37 (V): HA 4.902 4.902 4.513 0.389 RESID 37 (V): C 174.285 174.285 175.139 -0.854 RESID 37 (V): CA 60.639 60.639 61.586 -0.947 RESID 37 (V): CB 34.612 34.612 32.884 1.728 RESID 37 (V): H 8.494 8.494 8.310 0.184 RESID 38 (R): N 124.534 124.534 125.295 -0.761 RESID 38 (R): HA 4.926 4.926 5.043 -0.117 RESID 38 (R): C 174.239 174.239 174.413 -0.174 RESID 38 (R): CA 55.092 55.092 54.336 0.756 RESID 38 (R): CB 34.190 34.190 32.805 1.385 RESID 38 (R): H 8.652 8.652 8.869 -0.217 RESID 39 (V): N 121.231 121.231 125.582 -4.351 RESID 39 (V): HA 4.798 4.798 4.540 0.258 RESID 39 (V): C 173.357 173.357 174.159 -0.802 RESID 39 (V): CA 60.638 60.638 61.286 -0.648 RESID 39 (V): CB 34.294 34.294 32.879 1.415 RESID 39 (V): H 7.934 7.934 8.362 -0.428 RESID 40 (Y): N 122.262 122.262 127.498 -5.236 RESID 40 (Y): HA 5.154 5.154 5.373 -0.219 RESID 40 (Y): C 175.124 175.124 175.343 -0.219 RESID 40 (Y): CA 55.540 55.540 55.756 -0.216 RESID 40 (Y): CB 42.223 42.223 39.941 2.282 RESID 40 (Y): H 9.343 9.343 8.800 0.543 RESID 41 (N): N 121.684 121.684 124.001 -2.317 RESID 41 (N): HA 5.032 5.032 5.212 -0.180 RESID 41 (N): C 176.301 176.301 175.331 0.970 RESID 41 (N): CA 52.635 52.635 53.915 -1.280 RESID 41 (N): CB 39.836 39.836 39.706 0.130 RESID 41 (N): H 9.287 9.287 8.892 0.395 RESID 42 (I): N 119.462 119.462 125.728 -6.266 RESID 42 (I): HA 5.450 5.450 4.258 1.192 RESID 42 (I): C 176.450 176.450 176.146 0.304 RESID 42 (I): CA 60.513 60.513 62.922 -2.409 RESID 42 (I): CB 38.597 38.597 38.945 -0.348 RESID 42 (I): H 8.541 8.541 8.610 -0.069 RESID 43 (S): N 118.212 118.212 112.632 5.580 RESID 43 (S): HA 4.729 4.729 4.663 0.066 RESID 43 (S): CA 58.598 58.598 58.275 0.323 RESID 43 (S): CB 66.262 66.262 65.621 0.641 RESID 43 (S): H 8.142 8.142 7.675 0.467 RESID 44 (G): C 174.414 174.414 174.738 -0.324 RESID 44 (G): CA 45.379 45.379 45.524 -0.145 RESID 45 (T): N 116.371 116.371 113.972 2.399 RESID 45 (T): HA 4.384 4.384 3.990 0.394 RESID 45 (T): CA 61.814 61.814 63.666 -1.852 RESID 45 (T): CB 69.787 69.787 68.040 1.747 RESID 45 (T): H 8.298 8.298 8.442 -0.144 RESID 47 (G): C 175.691 175.691 175.147 0.544 RESID 47 (G): CA 46.191 46.191 47.032 -0.841 RESID 48 (A): N 121.957 121.957 123.177 -1.220 RESID 48 (A): HA 4.029 4.029 4.144 -0.115 RESID 48 (A): CA 55.402 55.402 54.021 1.381 RESID 48 (A): CB 18.492 18.492 17.994 0.498 RESID 48 (A): H 7.511 7.511 7.891 -0.380 RESID 49 (A): HA 3.984 3.984 4.098 -0.114 RESID 49 (A): C 178.073 178.073 179.405 -1.332 RESID 49 (A): CA 54.861 54.861 53.799 1.062 RESID 49 (A): CB 18.689 18.689 19.538 -0.849 RESID 50 (A): N 122.654 122.654 121.382 1.272 RESID 50 (A): HA 3.989 3.989 3.916 0.073 RESID 50 (A): C 179.642 179.642 178.701 0.941 RESID 50 (A): CA 55.851 55.851 54.236 1.615 RESID 50 (A): CB 17.788 17.788 18.265 -0.477 RESID 50 (A): H 7.965 7.965 7.662 0.303 RESID 51 (R): N 116.659 116.659 118.920 -2.261 RESID 51 (R): HA 4.191 4.191 4.056 0.135 RESID 51 (R): C 179.931 179.931 178.004 1.927 RESID 51 (R): CA 59.512 59.512 58.149 1.363 RESID 51 (R): CB 30.463 30.463 29.522 0.941 RESID 51 (R): H 7.982 7.982 7.965 0.017 RESID 52 (T): N 117.745 117.745 112.836 4.909 RESID 52 (T): HA 4.162 4.162 4.046 0.116 RESID 52 (T): C 175.626 175.626 175.368 0.258 RESID 52 (T): CA 68.565 68.565 65.155 3.410 RESID 52 (T): CB 70.787 70.787 68.522 2.265 RESID 52 (T): H 7.661 7.661 7.598 0.063 RESID 53 (A): N 123.939 123.939 122.430 1.509 RESID 53 (A): HA 3.886 3.886 4.044 -0.158 RESID 53 (A): C 179.013 179.013 178.541 0.472 RESID 53 (A): CA 56.197 56.197 54.063 2.134 RESID 53 (A): CB 18.717 18.717 18.783 -0.066 RESID 53 (A): H 8.805 8.805 7.349 1.456 RESID 54 (D): N 118.351 118.351 120.234 -1.883 RESID 54 (D): HA 4.432 4.432 4.294 0.138 RESID 54 (D): C 179.376 179.376 178.213 1.163 RESID 54 (D): CA 58.007 58.007 57.608 0.399 RESID 54 (D): CB 40.242 40.242 41.005 -0.763 RESID 54 (D): H 8.327 8.327 7.838 0.489 RESID 55 (R): N 121.120 121.120 118.732 2.388 RESID 55 (R): HA 4.175 4.175 4.229 -0.054 RESID 55 (R): C 179.550 179.550 178.649 0.901 RESID 55 (R): CA 59.285 59.285 57.930 1.355 RESID 55 (R): CB 30.320 30.320 30.121 0.199 RESID 55 (R): H 7.723 7.723 7.717 0.006 RESID 56 (L): N 118.659 118.659 120.874 -2.215 RESID 56 (L): HA 4.332 4.332 3.887 0.445 RESID 56 (L): C 179.305 179.305 178.030 1.275 RESID 56 (L): CA 57.437 57.437 57.964 -0.527 RESID 56 (L): CB 41.287 41.287 41.495 -0.208 RESID 56 (L): H 8.215 8.215 7.671 0.544 RESID 57 (K): N 122.713 122.713 119.393 3.320 RESID 57 (K): HA 4.513 4.513 4.085 0.428 RESID 57 (K): C 181.436 181.436 179.231 2.205 RESID 57 (K): CA 60.004 60.004 58.692 1.312 RESID 57 (K): CB 32.437 32.437 31.955 0.482 RESID 57 (K): H 8.914 8.914 7.862 1.052 RESID 58 (A): N 122.423 122.423 120.534 1.889 RESID 58 (A): HA 4.210 4.210 4.346 -0.136 RESID 58 (A): C 178.516 178.516 178.718 -0.202 RESID 58 (A): CA 55.069 55.069 54.062 1.007 RESID 58 (A): CB 17.909 17.909 18.191 -0.282 RESID 58 (A): H 8.026 8.026 7.603 0.423 RESID 59 (A): N 118.347 118.347 119.354 -1.007 RESID 59 (A): HA 4.486 4.486 4.447 0.039 RESID 59 (A): C 176.797 176.797 177.329 -0.532 RESID 59 (A): CA 51.758 51.758 52.234 -0.476 RESID 59 (A): CB 19.369 19.369 19.625 -0.256 RESID 59 (A): H 7.413 7.413 7.729 -0.316 RESID 60 (G): N 104.918 104.918 104.767 0.151 RESID 60 (G): C 174.741 174.741 174.477 0.264 RESID 60 (G): CA 45.236 45.236 44.668 0.568 RESID 60 (G): H 7.694 7.694 7.609 0.085 RESID 61 (F): N 118.862 118.862 119.714 -0.852 RESID 61 (F): HA 4.495 4.495 4.664 -0.169 RESID 61 (F): C 175.204 175.204 176.377 -1.173 RESID 61 (F): CA 58.483 58.483 57.907 0.576 RESID 61 (F): CB 39.163 39.163 39.463 -0.300 RESID 61 (F): H 7.879 7.879 7.746 0.133 RESID 62 (T): N 121.319 121.319 116.686 4.633 RESID 62 (T): HA 4.303 4.303 4.309 -0.006 RESID 62 (T): C 173.073 173.073 174.631 -1.558 RESID 62 (T): CA 69.389 69.389 64.506 4.883 RESID 62 (T): CB 62.478 62.478 69.541 -7.063 RESID 62 (T): H 9.493 9.493 8.851 0.642 RESID 63 (V): N 128.406 128.406 122.399 6.007 RESID 63 (V): HA 4.660 4.660 4.358 0.302 RESID 63 (V): C 177.267 177.267 174.180 3.087 RESID 63 (V): CA 60.099 60.099 61.806 -1.707 RESID 63 (V): CB 32.572 32.572 33.379 -0.807 RESID 63 (V): H 8.293 8.293 7.875 0.418 RESID 64 (T): N 118.495 118.495 117.940 0.555 RESID 64 (T): HA 4.350 4.350 4.766 -0.416 RESID 64 (T): CA 62.182 62.182 60.782 1.400 RESID 64 (T): CB 69.143 69.143 69.344 -0.201 RESID 64 (T): H 8.770 8.770 8.565 0.205 RESID 65 (D): HA 4.301 4.301 4.906 -0.605 RESID 65 (D): C 173.778 173.778 174.655 -0.877 RESID 65 (D): CA 54.287 54.287 53.366 0.921 RESID 65 (D): CB 44.018 44.018 43.170 0.848 RESID 66 (V): N 121.705 121.705 120.919 0.786 RESID 66 (V): HA 4.863 4.863 5.211 -0.348 RESID 66 (V): C 176.234 176.234 175.637 0.597 RESID 66 (V): CA 60.597 60.597 58.802 1.795 RESID 66 (V): CB 34.120 34.120 34.420 -0.300 RESID 66 (V): H 7.849 7.849 8.240 -0.391 RESID 67 (G): N 112.050 112.050 110.305 1.745 RESID 67 (G): CA 45.618 45.618 45.318 0.300 RESID 67 (G): H 8.151 8.151 8.441 -0.290 RESID 68 (N): C 173.771 173.771 174.251 -0.480 RESID 68 (N): CA 53.062 53.062 52.031 1.031 RESID 68 (N): CB 39.832 39.832 39.433 0.399 RESID 69 (L): N 121.003 121.003 124.653 -3.650 RESID 69 (L): HA 4.537 4.537 4.655 -0.118 RESID 69 (L): C 174.751 174.751 175.975 -1.224 RESID 69 (L): CA 53.925 53.925 53.991 -0.066 RESID 69 (L): CB 47.313 47.313 46.150 1.163 RESID 69 (L): H 8.276 8.276 8.297 -0.021 RESID 70 (S): N 116.269 116.269 117.248 -0.979 RESID 70 (S): C 173.777 173.777 174.608 -0.831 RESID 70 (S): CA 56.923 56.923 58.216 -1.293 RESID 70 (S): CB 63.219 63.219 62.891 0.328 RESID 70 (S): H 8.122 8.122 8.347 -0.225 RESID 71 (L): N 127.999 127.999 127.354 0.645 RESID 71 (L): HA 4.756 4.756 4.712 0.044 RESID 71 (L): CA 52.165 52.165 51.941 0.224 RESID 71 (L): CB 44.179 44.179 41.835 2.344 RESID 71 (L): H 8.293 8.293 8.097 0.196 RESID 72 (P): HA 4.360 4.360 4.492 -0.132 RESID 72 (P): C 176.922 176.922 176.704 0.218 RESID 72 (P): CA 64.244 64.244 64.127 0.117 RESID 72 (P): CB 32.466 32.466 32.038 0.428 RESID 73 (D): N 115.106 115.106 117.781 -2.675 RESID 73 (D): HA 4.558 4.558 4.456 0.102 RESID 73 (D): C 175.809 175.809 175.974 -0.165 RESID 73 (D): CA 55.145 55.145 54.241 0.904 RESID 73 (D): CB 40.778 40.778 40.245 0.533 RESID 73 (D): H 8.431 8.431 8.659 -0.228 RESID 74 (V): N 122.218 122.218 118.915 3.303 RESID 74 (V): HA 3.966 3.966 4.243 -0.277 RESID 74 (V): C 175.339 175.339 174.604 0.735 RESID 74 (V): CA 63.871 63.871 61.770 2.101 RESID 74 (V): CB 32.075 32.075 32.699 -0.624 RESID 74 (V): H 7.468 7.468 7.387 0.081 RESID 75 (A): N 128.630 128.630 129.238 -0.608 RESID 75 (A): HA 4.425 4.425 4.580 -0.155 RESID 75 (A): C 176.404 176.404 176.103 0.301 RESID 75 (A): CA 52.427 52.427 51.815 0.612 RESID 75 (A): CB 20.471 20.471 19.839 0.632 RESID 75 (A): H 8.581 8.581 8.585 -0.004 RESID 76 (A): N 120.481 120.481 121.039 -0.558 RESID 76 (A): HA 4.657 4.657 4.594 0.063 RESID 76 (A): C 175.925 175.925 176.086 -0.161 RESID 76 (A): CA 50.995 50.995 51.782 -0.787 RESID 76 (A): CB 22.365 22.365 20.461 1.904 RESID 76 (A): H 7.438 7.438 7.579 -0.141 RESID 77 (T): N 121.464 121.464 116.273 5.191 RESID 77 (T): HA 4.734 4.734 4.347 0.387 RESID 77 (T): C 174.143 174.143 174.244 -0.101 RESID 77 (T): CA 63.914 63.914 63.077 0.837 RESID 77 (T): CB 70.070 70.070 68.809 1.261 RESID 77 (T): H 8.390 8.390 8.359 0.031 RESID 78 (T): N 123.538 123.538 124.445 -0.907 RESID 78 (T): HA 4.644 4.644 4.761 -0.117 RESID 78 (T): C 181.684 181.684 172.646 9.038 RESID 78 (T): CA 62.511 62.511 61.531 0.980 RESID 78 (T): CB 72.846 72.846 72.817 0.029 RESID 78 (T): H 8.355 8.355 8.490 -0.135 RESID 79 (V): N 126.455 126.455 124.955 1.500 RESID 79 (V): HA 4.596 4.596 4.185 0.411 RESID 79 (V): C 173.702 173.702 174.301 -0.599 RESID 79 (V): CA 60.385 60.385 61.700 -1.315 RESID 79 (V): CB 33.089 33.089 32.551 0.538 RESID 79 (V): H 8.685 8.685 8.504 0.181 RESID 80 (Y): N 123.574 123.574 128.149 -4.575 RESID 80 (Y): HA 6.400 6.400 5.394 1.006 RESID 80 (Y): C 176.410 176.410 175.831 0.579 RESID 80 (Y): CA 56.608 56.608 56.114 0.494 RESID 80 (Y): CB 42.567 42.567 39.373 3.194 RESID 80 (Y): H 9.702 9.702 8.857 0.845 RESID 81 (Y): N 117.754 117.754 121.523 -3.769 RESID 81 (Y): HA 5.474 5.474 4.991 0.483 RESID 81 (Y): C 173.237 173.237 174.470 -1.233 RESID 81 (Y): CA 55.498 55.498 55.996 -0.498 RESID 81 (Y): CB 42.249 42.249 39.212 3.037 RESID 81 (Y): H 8.221 8.221 8.357 -0.136 RESID 82 (T): N 111.056 111.056 116.081 -5.025 RESID 82 (T): HA 4.724 4.724 4.357 0.367 RESID 82 (T): C 174.521 174.521 174.569 -0.048 RESID 82 (T): CA 60.896 60.896 61.677 -0.781 RESID 82 (T): CB 71.506 71.506 69.852 1.654 RESID 82 (T): H 8.245 8.245 8.661 -0.416 RESID 83 (E): N 117.058 117.058 117.835 -0.777 RESID 83 (E): HA 4.477 4.477 4.579 -0.102 RESID 83 (E): C 176.152 176.152 176.557 -0.405 RESID 83 (E): CA 57.179 57.179 55.501 1.678 RESID 83 (E): CB 28.714 28.714 30.534 -1.820 RESID 83 (E): H 8.772 8.772 8.651 0.121 RESID 84 (V): N 123.039 123.039 122.784 0.255 RESID 84 (V): HA 3.894 3.894 3.904 -0.010 RESID 84 (V): C 177.170 177.170 176.405 0.765 RESID 84 (V): CA 63.678 63.678 63.886 -0.208 RESID 84 (V): CB 32.474 32.474 30.150 2.324 RESID 84 (V): H 7.818 7.818 7.836 -0.018 RESID 85 (E): N 129.351 129.351 126.475 2.876 RESID 85 (E): HA 3.892 3.892 4.000 -0.108 RESID 85 (E): CA 59.005 59.005 58.815 0.190 RESID 85 (E): CB 29.523 29.523 28.598 0.925 RESID 85 (E): H 8.796 8.796 9.087 -0.291 RESID 86 (G): C 176.321 176.321 174.398 1.923 RESID 86 (G): CA 45.876 45.876 45.119 0.757 RESID 87 (E): N 121.773 121.773 122.468 -0.695 RESID 87 (E): HA 3.948 3.948 3.958 -0.010 RESID 87 (E): C 178.276 178.276 177.774 0.502 RESID 87 (E): CA 61.762 61.762 58.909 2.853 RESID 87 (E): CB 30.096 30.096 29.631 0.465 RESID 87 (E): H 8.133 8.133 8.129 0.004 RESID 88 (R): N 121.466 121.466 119.569 1.897 RESID 88 (R): HA 3.362 3.362 3.485 -0.123 RESID 88 (R): C 177.229 177.229 177.686 -0.457 RESID 88 (R): CA 59.493 59.493 59.086 0.408 RESID 88 (R): CB 29.059 29.059 29.528 -0.469 RESID 88 (R): H 9.132 9.132 8.363 0.769 RESID 89 (A): N 119.527 119.527 119.705 -0.178 RESID 89 (A): HA 4.183 4.183 4.029 0.154 RESID 89 (A): C 181.949 181.949 179.331 2.618 RESID 89 (A): CA 55.282 55.282 55.117 0.165 RESID 89 (A): CB 18.128 18.128 17.937 0.191 RESID 89 (A): H 8.388 8.388 7.537 0.851 RESID 90 (T): N 115.279 115.279 112.777 2.502 RESID 90 (T): HA 4.146 4.146 4.405 -0.259 RESID 90 (T): C 175.118 175.118 176.158 -1.040 RESID 90 (T): CA 66.607 66.607 65.214 1.393 RESID 90 (T): CB 68.971 68.971 68.751 0.220 RESID 90 (T): H 7.640 7.640 8.104 -0.464 RESID 91 (A): N 124.784 124.784 122.768 2.016 RESID 91 (A): HA 3.769 3.769 4.111 -0.342 RESID 91 (A): C 178.546 178.546 178.536 0.010 RESID 91 (A): CA 55.552 55.552 54.387 1.165 RESID 91 (A): CB 19.253 19.253 18.981 0.272 RESID 91 (A): H 9.095 9.095 7.479 1.616 RESID 92 (D): N 118.310 118.310 120.651 -2.341 RESID 92 (D): HA 4.417 4.417 4.240 0.177 RESID 92 (D): C 179.053 179.053 178.040 1.013 RESID 92 (D): CA 57.642 57.642 57.715 -0.074 RESID 92 (D): CB 40.429 40.429 40.676 -0.247 RESID 92 (D): H 8.898 8.898 8.329 0.569 RESID 93 (A): N 122.980 122.980 120.947 2.033 RESID 93 (A): HA 4.274 4.274 4.039 0.235 RESID 93 (A): C 180.933 180.933 178.897 2.036 RESID 93 (A): CA 55.575 55.575 55.260 0.315 RESID 93 (A): CB 18.176 18.176 18.654 -0.478 RESID 93 (A): H 7.424 7.424 7.590 -0.166 RESID 94 (V): N 123.968 123.968 118.273 5.695 RESID 94 (V): HA 2.944 2.944 3.759 -0.815 RESID 94 (V): C 178.269 178.269 178.486 -0.217 RESID 94 (V): CA 66.399 66.399 65.668 0.731 RESID 94 (V): CB 30.703 30.703 31.768 -1.065 RESID 94 (V): H 8.808 8.808 7.013 1.795 RESID 95 (G): N 108.282 108.282 106.724 1.558 RESID 95 (G): C 176.440 176.440 175.973 0.467 RESID 95 (G): CA 47.919 47.919 47.268 0.651 RESID 95 (G): H 9.355 9.355 8.360 0.995 RESID 96 (R): N 120.852 120.852 118.484 2.368 RESID 96 (R): HA 4.203 4.203 4.242 -0.039 RESID 96 (R): C 179.101 179.101 177.963 1.138 RESID 96 (R): CA 59.210 59.210 58.263 0.947 RESID 96 (R): CB 30.534 30.534 30.326 0.208 RESID 96 (R): H 8.112 8.112 7.572 0.540 RESID 97 (T): N 117.170 117.170 114.944 2.226 RESID 97 (T): HA 3.986 3.986 4.177 -0.191 RESID 97 (T): C 175.451 175.451 175.756 -0.305 RESID 97 (T): CA 66.867 66.867 65.160 1.707 RESID 97 (T): CB 68.205 68.205 69.129 -0.924 RESID 97 (T): H 7.854 7.854 7.581 0.273 RESID 98 (L): N 115.294 115.294 120.825 -5.531 RESID 98 (L): HA 4.305 4.305 4.163 0.142 RESID 98 (L): C 177.537 177.537 177.827 -0.290 RESID 98 (L): CA 54.583 54.583 55.742 -1.159 RESID 98 (L): CB 43.373 43.373 42.405 0.968 RESID 98 (L): H 7.855 7.855 8.001 -0.146 RESID 99 (G): N 111.931 111.931 106.491 5.440 RESID 99 (G): C 173.997 173.997 173.740 0.257 RESID 99 (G): CA 46.993 46.993 44.998 1.994 RESID 99 (G): H 8.101 8.101 7.815 0.286 RESID 100 (A): N 121.739 121.739 121.293 0.446 RESID 100 (A): HA 4.737 4.737 4.584 0.153 RESID 100 (A): C 175.351 175.351 175.404 -0.053 RESID 100 (A): CA 50.406 50.406 50.645 -0.239 RESID 100 (A): CB 23.959 23.959 21.472 2.487 RESID 100 (A): H 8.033 8.033 7.655 0.378 RESID 101 (A): N 122.895 122.895 124.639 -1.744 RESID 101 (A): HA 4.209 4.209 4.426 -0.217 RESID 101 (A): C 175.179 175.179 176.724 -1.545 RESID 101 (A): CA 52.737 52.737 51.834 0.903 RESID 101 (A): CB 19.814 19.814 19.420 0.394 RESID 101 (A): H 7.782 7.782 8.554 -0.772 RESID 102 (V): N 120.035 120.035 120.238 -0.203 RESID 102 (V): HA 5.054 5.054 5.013 0.041 RESID 102 (V): C 176.587 176.587 175.827 0.760 RESID 102 (V): CA 60.988 60.988 61.412 -0.424 RESID 102 (V): CB 33.725 33.725 32.388 1.337 RESID 102 (V): H 7.872 7.872 8.208 -0.336 RESID 103 (E): N 126.469 126.469 126.093 0.376 RESID 103 (E): HA 4.879 4.879 4.666 0.213 RESID 103 (E): C 174.343 174.343 174.952 -0.609 RESID 103 (E): CA 54.351 54.351 53.642 0.709 RESID 103 (E): CB 35.595 35.595 34.042 1.553 RESID 103 (E): H 9.215 9.215 8.493 0.722 RESID 104 (L): N 123.109 123.109 117.540 5.569 RESID 104 (L): HA 3.591 3.591 3.893 -0.302 RESID 104 (L): C 178.379 178.379 177.460 0.919 RESID 104 (L): CA 54.920 54.920 55.373 -0.453 RESID 104 (L): CB 42.910 42.910 42.352 0.558 RESID 104 (L): H 8.273 8.273 8.158 0.115 RESID 105 (R): N 119.790 119.790 118.629 1.161 RESID 105 (R): HA 4.261 4.261 4.053 0.208 RESID 105 (R): C 177.043 177.043 176.056 0.987 RESID 105 (R): CA 59.310 59.310 56.663 2.647 RESID 105 (R): CB 32.077 32.077 29.868 2.209 RESID 105 (R): H 8.300 8.300 7.959 0.341 RESID 106 (L): N 122.431 122.431 114.776 7.655 RESID 106 (L): HA 4.398 4.398 4.087 0.311 RESID 106 (L): CA 54.701 54.701 54.487 0.214 RESID 106 (L): CB 42.469 42.469 41.012 1.457 RESID 106 (L): H 8.026 8.026 7.671 0.355 RESID 107 (P): HA 4.239 4.239 4.233 0.006 RESID 107 (P): C 179.627 179.627 177.950 1.677 RESID 107 (P): CA 65.898 65.898 65.304 0.594 RESID 107 (P): CB 31.519 31.519 31.740 -0.221 RESID 108 (E): N 116.744 116.744 117.972 -1.228 RESID 108 (E): HA 4.098 4.098 4.046 0.052 RESID 108 (E): C 176.957 176.957 178.433 -1.476 RESID 108 (E): CA 59.584 59.584 58.458 1.126 RESID 108 (E): CB 29.157 29.157 28.291 0.866 RESID 108 (E): H 9.605 9.605 8.845 0.760 RESID 109 (L): N 116.575 116.575 120.658 -4.083 RESID 109 (L): HA 4.530 4.530 4.029 0.501 RESID 109 (L): C 177.894 177.894 177.967 -0.073 RESID 109 (L): CA 53.489 53.489 57.057 -3.568 RESID 109 (L): CB 42.241 42.241 41.919 0.322 RESID 109 (L): H 7.630 7.630 7.464 0.166 RESID 110 (S): N 117.031 117.031 114.652 2.379 RESID 110 (S): HA 3.943 3.943 4.139 -0.196 RESID 110 (S): C 174.273 174.273 175.691 -1.418 RESID 110 (S): CA 59.543 59.543 60.737 -1.194 RESID 110 (S): CB 63.609 63.609 63.197 0.412 RESID 110 (S): H 7.757 7.757 7.776 -0.019 RESID 111 (D): N 117.804 117.804 120.859 -3.055 RESID 111 (D): HA 4.582 4.582 4.751 -0.169 RESID 111 (D): C 176.760 176.760 175.568 1.192 RESID 111 (D): CA 53.976 53.976 54.411 -0.435 RESID 111 (D): CB 40.183 40.183 42.603 -2.420 RESID 111 (D): H 8.315 8.315 7.733 0.582 RESID 112 (Q): N 119.300 119.300 120.455 -1.155 RESID 112 (Q): HA 4.300 4.300 4.239 0.061 RESID 112 (Q): CA 55.014 55.014 55.118 -0.104 RESID 112 (Q): CB 26.568 26.568 28.314 -1.746 RESID 112 (Q): H 7.212 7.212 7.526 -0.314 RESID 114 (P): HA 4.527 4.527 4.293 0.234 RESID 114 (P): C 175.464 175.464 176.758 -1.294 RESID 114 (P): CA 64.069 64.069 63.737 0.332 RESID 114 (P): CB 32.447 32.447 31.907 0.540 RESID 115 (G): N 113.817 113.817 108.733 5.084 RESID 115 (G): C 173.552 173.552 173.254 0.298 RESID 115 (G): CA 43.953 43.953 44.315 -0.362 RESID 115 (G): H 8.443 8.443 8.083 0.360 RESID 116 (V): N 122.049 122.049 116.898 5.151 RESID 116 (V): HA 4.131 4.131 4.490 -0.359 RESID 116 (V): C 174.533 174.533 175.766 -1.233 RESID 116 (V): CA 63.916 63.916 62.542 1.374 RESID 116 (V): CB 32.342 32.342 32.312 0.030 RESID 116 (V): H 8.957 8.957 8.064 0.893 RESID 117 (I): N 126.102 126.102 123.901 2.201 RESID 117 (I): HA 4.939 4.939 5.344 -0.405 RESID 117 (I): C 174.181 174.181 175.395 -1.214 RESID 117 (I): CA 60.069 60.069 58.773 1.296 RESID 117 (I): CB 42.368 42.368 39.399 2.969 RESID 117 (I): H 7.863 7.863 8.422 -0.559 RESID 118 (V): N 127.665 127.665 127.914 -0.249 RESID 118 (V): HA 4.924 4.924 4.241 0.683 RESID 118 (V): C 175.224 175.224 174.745 0.479 RESID 118 (V): CA 60.580 60.580 61.527 -0.947 RESID 118 (V): CB 33.945 33.945 30.706 3.240 RESID 118 (V): H 9.348 9.348 8.681 0.667 RESID 119 (V): N 121.828 121.828 130.392 -8.564 RESID 119 (V): HA 5.563 5.563 5.240 0.323 RESID 119 (V): C 174.425 174.425 174.009 0.416 RESID 119 (V): CA 58.691 58.691 59.766 -1.075 RESID 119 (V): CB 32.886 32.886 34.654 -1.768 RESID 119 (V): H 9.096 9.096 8.695 0.401 RESID 120 (V): N 120.260 120.260 128.858 -8.598 RESID 120 (V): HA 4.818 4.818 4.510 0.308 RESID 120 (V): C 175.649 175.649 174.692 0.957 RESID 120 (V): CA 60.631 60.631 60.806 -0.175 RESID 120 (V): CB 34.550 34.550 35.113 -0.563 RESID 120 (V): H 8.809 8.809 8.470 0.339 RESID 121 (T): N 114.564 114.564 120.488 -5.924 RESID 121 (T): HA 4.428 4.428 4.608 -0.180 RESID 121 (T): C 173.833 173.833 174.104 -0.271 RESID 121 (T): CA 60.834 60.834 59.978 0.856 RESID 121 (T): CB 69.413 69.413 70.207 -0.794 RESID 121 (T): H 7.859 7.859 8.427 -0.568 N HA C CA CB H RESID 7 (E): -3.577 0.448 -0.726 -0.105 0.273 -0.282 RESID 8 (D): 1.519 0.323 -1.060 -1.889 0.469 -0.168 RESID 9 (D): 3.449 0.477 ----- -1.749 0.393 -0.402 RESID 11 (S): ----- ----- 1.806 0.825 0.020 ----- RESID 12 (A): -3.853 -0.382 1.791 0.570 -1.143 -0.291 RESID 13 (I): -1.911 -0.092 ----- 0.353 -0.975 -0.382 RESID 14 (S): -4.472 ----- ----- ----- ----- -0.101 RESID 21 (A): ----- -0.503 1.055 -0.571 -1.099 ----- RESID 22 (A): -1.399 0.140 ----- -0.478 0.169 0.010 RESID 28 (V): ----- -0.170 0.767 0.326 -1.039 ----- RESID 29 (K): -0.391 0.020 ----- -0.684 0.586 -0.191 RESID 30 (P): ----- -0.330 1.019 0.386 -1.090 ----- RESID 31 (A): 3.145 -0.685 1.391 0.552 -1.520 -0.372 RESID 32 (A): 1.501 0.219 ----- -1.018 -1.288 -0.019 RESID 33 (P): ----- -0.012 0.611 0.207 -0.264 ----- RESID 34 (R): -3.004 -0.155 0.481 0.712 0.527 -0.047 RESID 35 (A): -1.774 0.108 -1.037 0.524 0.394 -0.356 RESID 36 (E): 0.181 0.103 -0.736 -0.010 2.510 -0.178 RESID 37 (V): -5.064 0.389 -0.854 -0.947 1.728 0.184 RESID 38 (R): -0.761 -0.117 -0.174 0.756 1.385 -0.217 RESID 39 (V): -4.351 0.258 -0.802 -0.648 1.415 -0.428 RESID 40 (Y): -5.236 -0.219 -0.219 -0.216 2.282 0.543 RESID 41 (N): -2.317 -0.180 0.970 -1.280 0.130 0.395 RESID 42 (I): -6.266 1.192 0.304 -2.409 -0.348 -0.069 RESID 43 (S): 5.580 0.066 ----- 0.323 0.641 0.467 RESID 44 (G): ----- ----- -0.324 -0.145 ----- ----- RESID 45 (T): 2.399 0.394 ----- -1.852 1.747 -0.144 RESID 47 (G): ----- ----- 0.544 -0.841 ----- ----- RESID 48 (A): -1.220 -0.115 ----- 1.381 0.498 -0.380 RESID 49 (A): ----- -0.114 -1.332 1.062 -0.849 ----- RESID 50 (A): 1.272 0.073 0.941 1.615 -0.477 0.303 RESID 51 (R): -2.261 0.135 1.927 1.363 0.941 0.017 RESID 52 (T): 4.909 0.116 0.258 3.410 2.265 0.063 RESID 53 (A): 1.509 -0.158 0.472 2.134 -0.066 1.456 RESID 54 (D): -1.883 0.138 1.163 0.399 -0.763 0.489 RESID 55 (R): 2.388 -0.054 0.901 1.355 0.199 0.006 RESID 56 (L): -2.215 0.445 1.275 -0.527 -0.208 0.544 RESID 57 (K): 3.320 0.428 2.205 1.312 0.482 1.052 RESID 58 (A): 1.889 -0.136 -0.202 1.007 -0.282 0.423 RESID 59 (A): -1.007 0.039 -0.532 -0.476 -0.256 -0.316 RESID 60 (G): 0.151 ----- 0.264 0.568 ----- 0.085 RESID 61 (F): -0.852 -0.169 -1.173 0.576 -0.300 0.133 RESID 62 (T): 4.633 -0.006 -1.558 4.883 -7.063 0.642 RESID 63 (V): 6.007 0.302 3.087 -1.707 -0.807 0.418 RESID 64 (T): 0.555 -0.416 ----- 1.400 -0.201 0.205 RESID 65 (D): ----- -0.605 -0.877 0.921 0.848 ----- RESID 66 (V): 0.786 -0.348 0.597 1.795 -0.300 -0.391 RESID 67 (G): 1.745 ----- ----- 0.300 ----- -0.290 RESID 68 (N): ----- ----- -0.480 1.031 0.399 ----- RESID 69 (L): -3.650 -0.118 -1.224 -0.066 1.163 -0.021 RESID 70 (S): -0.979 ----- -0.831 -1.293 0.328 -0.225 RESID 71 (L): 0.645 0.044 ----- 0.224 2.344 0.196 RESID 72 (P): ----- -0.132 0.218 0.117 0.428 ----- RESID 73 (D): -2.675 0.102 -0.165 0.904 0.533 -0.228 RESID 74 (V): 3.303 -0.277 0.735 2.101 -0.624 0.081 RESID 75 (A): -0.608 -0.155 0.301 0.612 0.632 -0.004 RESID 76 (A): -0.558 0.063 -0.161 -0.787 1.904 -0.141 RESID 77 (T): 5.191 0.387 -0.101 0.837 1.261 0.031 RESID 78 (T): -0.907 -0.117 9.038 0.980 0.029 -0.135 RESID 79 (V): 1.500 0.411 -0.599 -1.315 0.538 0.181 RESID 80 (Y): -4.575 1.006 0.579 0.494 3.194 0.845 RESID 81 (Y): -3.769 0.483 -1.233 -0.498 3.037 -0.136 RESID 82 (T): -5.025 0.367 -0.048 -0.781 1.654 -0.416 RESID 83 (E): -0.777 -0.102 -0.405 1.678 -1.820 0.121 RESID 84 (V): 0.255 -0.010 0.765 -0.208 2.324 -0.018 RESID 85 (E): 2.876 -0.108 ----- 0.190 0.925 -0.291 RESID 86 (G): ----- ----- 1.923 0.757 ----- ----- RESID 87 (E): -0.695 -0.010 0.502 2.853 0.465 0.004 RESID 88 (R): 1.897 -0.123 -0.457 0.408 -0.469 0.769 RESID 89 (A): -0.178 0.154 2.618 0.165 0.191 0.851 RESID 90 (T): 2.502 -0.259 -1.040 1.393 0.220 -0.464 RESID 91 (A): 2.016 -0.342 0.010 1.165 0.272 1.616 RESID 92 (D): -2.341 0.177 1.013 -0.074 -0.247 0.569 RESID 93 (A): 2.033 0.235 2.036 0.315 -0.478 -0.166 RESID 94 (V): 5.695 -0.815 -0.217 0.731 -1.065 1.795 RESID 95 (G): 1.558 ----- 0.467 0.651 ----- 0.995 RESID 96 (R): 2.368 -0.039 1.138 0.947 0.208 0.540 RESID 97 (T): 2.226 -0.191 -0.305 1.707 -0.924 0.273 RESID 98 (L): -5.531 0.142 -0.290 -1.159 0.968 -0.146 RESID 99 (G): 5.440 ----- 0.257 1.994 ----- 0.286 RESID 100 (A): 0.446 0.153 -0.053 -0.239 2.487 0.378 RESID 101 (A): -1.744 -0.217 -1.545 0.903 0.394 -0.772 RESID 102 (V): -0.203 0.041 0.760 -0.424 1.337 -0.336 RESID 103 (E): 0.376 0.213 -0.609 0.709 1.553 0.722 RESID 104 (L): 5.569 -0.302 0.919 -0.453 0.558 0.115 RESID 105 (R): 1.161 0.208 0.987 2.647 2.209 0.341 RESID 106 (L): 7.655 0.311 ----- 0.214 1.457 0.355 RESID 107 (P): ----- 0.006 1.677 0.594 -0.221 ----- RESID 108 (E): -1.228 0.052 -1.476 1.126 0.866 0.760 RESID 109 (L): -4.083 0.501 -0.073 -3.568 0.322 0.166 RESID 110 (S): 2.379 -0.196 -1.418 -1.194 0.412 -0.019 RESID 111 (D): -3.055 -0.169 1.192 -0.435 -2.420 0.582 RESID 112 (Q): -1.155 0.061 ----- -0.104 -1.746 -0.314 RESID 114 (P): ----- 0.234 -1.294 0.332 0.540 ----- RESID 115 (G): 5.084 ----- 0.298 -0.362 ----- 0.360 RESID 116 (V): 5.151 -0.359 -1.233 1.374 0.030 0.893 RESID 117 (I): 2.201 -0.405 -1.214 1.296 2.969 -0.559 RESID 118 (V): -0.249 0.683 0.479 -0.947 3.240 0.667 RESID 119 (V): -8.564 0.323 0.416 -1.075 -1.768 0.401 RESID 120 (V): -8.598 0.308 0.957 -0.175 -0.563 0.339 RESID 121 (T): -5.924 -0.180 -0.271 0.856 -0.794 -0.568 DATA CS_STAT_INFO N RMS: 3.397 ppm Count: 87 Average Difference: 0.051 +/- 3.416 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 101 Average Difference: -0.043 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.417 ppm Count: 87 Average Difference: -0.283 +/- 1.396 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 101 Average Difference: -0.313 +/- 1.219 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 93 Average Difference: -0.304 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 87 Average Difference: -0.146 +/- 0.488 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.226 -0.561 RESID 6 (S): CA 58.745 58.745 57.752 0.993 RESID 6 (S): CB 63.870 63.870 63.519 0.351 RESID 7 (E): N 122.278 122.278 122.958 -0.680 RESID 7 (E): HA 4.728 4.728 4.197 0.531 RESID 7 (E): C 176.279 176.279 176.278 0.001 RESID 7 (E): CA 56.894 56.894 57.158 -0.264 RESID 7 (E): CB 30.209 30.209 29.954 0.255 RESID 7 (E): H 8.475 8.475 8.581 -0.106 RESID 8 (D): N 120.753 120.753 118.129 2.624 RESID 8 (D): HA 4.709 4.709 4.587 0.122 RESID 8 (D): C 176.070 176.070 175.799 0.271 RESID 8 (D): CA 54.366 54.366 54.896 -0.530 RESID 8 (D): CB 41.459 41.459 40.893 0.566 RESID 8 (D): H 8.206 8.206 8.249 -0.043 RESID 9 (D): N 121.430 121.430 121.265 0.165 RESID 9 (D): HA 4.703 4.703 4.457 0.246 RESID 9 (D): CA 54.444 54.444 54.817 -0.373 RESID 9 (D): CB 41.220 41.220 40.668 0.552 RESID 9 (D): H 8.256 8.256 7.822 0.434 RESID 11 (S): C 174.517 174.517 172.962 1.555 RESID 11 (S): CA 59.364 59.364 57.652 1.712 RESID 11 (S): CB 63.989 63.989 63.967 0.022 RESID 12 (A): N 125.500 125.500 125.866 -0.366 RESID 12 (A): HA 4.356 4.356 4.638 -0.282 RESID 12 (A): C 177.811 177.811 175.552 2.259 RESID 12 (A): CA 52.815 52.815 51.588 1.227 RESID 12 (A): CB 19.204 19.204 20.247 -1.044 RESID 12 (A): H 8.087 8.087 8.114 -0.027 RESID 13 (I): N 119.045 119.045 119.144 -0.099 RESID 13 (I): HA 4.193 4.193 4.659 -0.466 RESID 13 (I): CA 61.163 61.163 61.410 -0.247 RESID 13 (I): CB 38.721 38.721 38.834 -0.113 RESID 13 (I): H 7.938 7.938 8.371 -0.433 RESID 14 (S): N 119.662 119.662 121.755 -2.093 RESID 14 (S): H 8.339 8.339 8.674 -0.335 RESID 21 (A): HA 4.286 4.286 5.129 -0.843 RESID 21 (A): C 177.013 177.013 175.307 1.706 RESID 21 (A): CA 51.585 51.585 51.569 0.016 RESID 21 (A): CB 19.339 19.339 20.695 -1.357 RESID 22 (A): N 124.579 124.579 124.758 -0.179 RESID 22 (A): HA 4.725 4.725 5.051 -0.326 RESID 22 (A): CA 50.310 50.310 50.943 -0.633 RESID 22 (A): CB 18.232 18.232 18.904 -0.672 RESID 22 (A): H 8.182 8.182 8.803 -0.621 RESID 28 (V): HA 4.135 4.135 4.344 -0.209 RESID 28 (V): C 175.779 175.779 173.702 2.077 RESID 28 (V): CA 62.167 62.167 62.056 0.111 RESID 28 (V): CB 32.681 32.681 33.224 -0.543 RESID 29 (K): N 126.858 126.858 128.338 -1.480 RESID 29 (K): HA 4.712 4.712 4.760 -0.048 RESID 29 (K): CA 54.135 54.135 54.413 -0.279 RESID 29 (K): CB 32.646 32.646 34.253 -1.607 RESID 29 (K): H 8.346 8.346 8.189 0.157 RESID 30 (P): HA 4.402 4.402 4.572 -0.170 RESID 30 (P): C 176.435 176.435 176.331 0.104 RESID 30 (P): CA 62.776 62.776 62.693 0.083 RESID 30 (P): CB 32.154 32.154 31.848 0.306 RESID 31 (A): N 124.680 124.680 125.526 -0.846 RESID 31 (A): HA 4.347 4.347 4.516 -0.169 RESID 31 (A): C 176.860 176.860 175.802 1.058 RESID 31 (A): CA 52.316 52.316 52.931 -0.615 RESID 31 (A): CB 19.398 19.398 20.068 -0.670 RESID 31 (A): H 8.324 8.324 8.331 -0.007 RESID 32 (A): N 125.011 125.011 125.754 -0.743 RESID 32 (A): HA 4.736 4.736 4.592 0.144 RESID 32 (A): CA 50.487 50.487 51.650 -1.163 RESID 32 (A): CB 18.203 18.203 19.373 -1.170 RESID 32 (A): H 8.246 8.246 8.395 -0.149 RESID 33 (P): HA 4.466 4.466 4.528 -0.062 RESID 33 (P): C 176.834 176.834 176.415 0.419 RESID 33 (P): CA 62.825 62.825 62.370 0.455 RESID 33 (P): CB 31.995 31.995 32.395 -0.400 RESID 34 (R): N 121.170 121.170 123.272 -2.102 RESID 34 (R): HA 4.386 4.386 4.650 -0.264 RESID 34 (R): C 175.853 175.853 176.327 -0.474 RESID 34 (R): CA 55.912 55.912 54.641 1.271 RESID 34 (R): CB 31.672 31.672 31.564 0.108 RESID 34 (R): H 8.349 8.349 8.392 -0.043 RESID 35 (A): N 124.878 124.878 121.594 3.284 RESID 35 (A): HA 4.612 4.612 4.316 0.296 RESID 35 (A): C 176.170 176.170 177.332 -1.162 RESID 35 (A): CA 51.566 51.566 52.104 -0.538 RESID 35 (A): CB 20.722 20.722 19.399 1.323 RESID 35 (A): H 8.008 8.008 8.420 -0.412 RESID 36 (E): N 119.776 119.776 120.044 -0.268 RESID 36 (E): HA 4.431 4.431 4.185 0.246 RESID 36 (E): C 174.618 174.618 175.448 -0.830 RESID 36 (E): CA 56.472 56.472 56.224 0.248 RESID 36 (E): CB 31.124 31.124 29.143 1.981 RESID 36 (E): H 8.495 8.495 8.430 0.065 RESID 37 (V): N 119.808 119.808 124.438 -4.630 RESID 37 (V): HA 4.902 4.902 4.818 0.084 RESID 37 (V): C 174.285 174.285 175.633 -1.348 RESID 37 (V): CA 60.639 60.639 61.896 -1.257 RESID 37 (V): CB 34.612 34.612 32.895 1.717 RESID 37 (V): H 8.494 8.494 8.617 -0.123 RESID 38 (R): N 124.534 124.534 122.504 2.030 RESID 38 (R): HA 4.926 4.926 5.309 -0.383 RESID 38 (R): C 174.239 174.239 174.122 0.117 RESID 38 (R): CA 55.092 55.092 53.990 1.101 RESID 38 (R): CB 34.190 34.190 34.034 0.156 RESID 38 (R): H 8.652 8.652 8.792 -0.140 RESID 39 (V): N 121.231 121.231 119.661 1.570 RESID 39 (V): HA 4.798 4.798 4.552 0.246 RESID 39 (V): C 173.357 173.357 174.143 -0.786 RESID 39 (V): CA 60.638 60.638 61.452 -0.814 RESID 39 (V): CB 34.294 34.294 34.682 -0.388 RESID 39 (V): H 7.934 7.934 8.229 -0.295 RESID 40 (Y): N 122.262 122.262 126.720 -4.458 RESID 40 (Y): HA 5.154 5.154 5.116 0.038 RESID 40 (Y): C 175.124 175.124 175.375 -0.251 RESID 40 (Y): CA 55.540 55.540 55.728 -0.188 RESID 40 (Y): CB 42.223 42.223 39.065 3.158 RESID 40 (Y): H 9.343 9.343 8.899 0.444 RESID 41 (N): N 121.684 121.684 124.461 -2.777 RESID 41 (N): HA 5.032 5.032 5.198 -0.166 RESID 41 (N): C 176.301 176.301 175.654 0.647 RESID 41 (N): CA 52.635 52.635 53.774 -1.139 RESID 41 (N): CB 39.836 39.836 39.168 0.668 RESID 41 (N): H 9.287 9.287 8.767 0.520 RESID 42 (I): N 119.462 119.462 125.683 -6.221 RESID 42 (I): HA 5.450 5.450 4.525 0.925 RESID 42 (I): C 176.450 176.450 175.534 0.916 RESID 42 (I): CA 60.513 60.513 61.460 -0.947 RESID 42 (I): CB 38.597 38.597 39.356 -0.759 RESID 42 (I): H 8.541 8.541 8.208 0.333 RESID 43 (S): N 118.212 118.212 112.276 5.936 RESID 43 (S): HA 4.729 4.729 4.704 0.025 RESID 43 (S): CA 58.598 58.598 57.279 1.319 RESID 43 (S): CB 66.262 66.262 65.848 0.414 RESID 43 (S): H 8.142 8.142 7.463 0.679 RESID 44 (G): C 174.414 174.414 173.983 0.431 RESID 44 (G): CA 45.379 45.379 45.803 -0.424 RESID 45 (T): N 116.371 116.371 115.034 1.337 RESID 45 (T): HA 4.384 4.384 4.121 0.263 RESID 45 (T): CA 61.814 61.814 63.546 -1.732 RESID 45 (T): CB 69.787 69.787 67.929 1.858 RESID 45 (T): H 8.298 8.298 8.096 0.202 RESID 47 (G): C 175.691 175.691 175.231 0.460 RESID 47 (G): CA 46.191 46.191 46.238 -0.047 RESID 48 (A): N 121.957 121.957 124.035 -2.078 RESID 48 (A): HA 4.029 4.029 4.201 -0.172 RESID 48 (A): CA 55.402 55.402 54.515 0.887 RESID 48 (A): CB 18.492 18.492 18.365 0.127 RESID 48 (A): H 7.511 7.511 8.156 -0.645 RESID 49 (A): HA 3.984 3.984 3.980 0.004 RESID 49 (A): C 178.073 178.073 178.602 -0.529 RESID 49 (A): CA 54.861 54.861 54.458 0.403 RESID 49 (A): CB 18.689 18.689 18.603 0.086 RESID 50 (A): N 122.654 122.654 119.794 2.860 RESID 50 (A): HA 3.989 3.989 4.031 -0.042 RESID 50 (A): C 179.642 179.642 178.949 0.693 RESID 50 (A): CA 55.851 55.851 54.075 1.776 RESID 50 (A): CB 17.788 17.788 18.334 -0.546 RESID 50 (A): H 7.965 7.965 7.563 0.402 RESID 51 (R): N 116.659 116.659 118.990 -2.331 RESID 51 (R): HA 4.191 4.191 4.094 0.097 RESID 51 (R): C 179.931 179.931 177.834 2.097 RESID 51 (R): CA 59.512 59.512 59.024 0.488 RESID 51 (R): CB 30.463 30.463 29.836 0.627 RESID 51 (R): H 7.982 7.982 8.014 -0.032 RESID 52 (T): N 117.745 117.745 111.280 6.465 RESID 52 (T): HA 4.162 4.162 4.100 0.062 RESID 52 (T): C 175.626 175.626 176.001 -0.375 RESID 52 (T): CA 68.565 68.565 65.279 3.286 RESID 52 (T): CB 70.787 70.787 68.444 2.343 RESID 52 (T): H 7.661 7.661 7.544 0.117 RESID 53 (A): N 123.939 123.939 123.212 0.727 RESID 53 (A): HA 3.886 3.886 4.007 -0.121 RESID 53 (A): C 179.013 179.013 178.869 0.144 RESID 53 (A): CA 56.197 56.197 54.099 2.098 RESID 53 (A): CB 18.717 18.717 18.288 0.429 RESID 53 (A): H 8.805 8.805 7.827 0.978 RESID 54 (D): N 118.351 118.351 118.551 -0.200 RESID 54 (D): HA 4.432 4.432 4.354 0.078 RESID 54 (D): C 179.376 179.376 178.217 1.159 RESID 54 (D): CA 58.007 58.007 56.873 1.135 RESID 54 (D): CB 40.242 40.242 40.983 -0.741 RESID 54 (D): H 8.327 8.327 7.694 0.633 RESID 55 (R): N 121.120 121.120 118.892 2.228 RESID 55 (R): HA 4.175 4.175 4.086 0.089 RESID 55 (R): C 179.550 179.550 178.634 0.916 RESID 55 (R): CA 59.285 59.285 59.030 0.255 RESID 55 (R): CB 30.320 30.320 30.163 0.157 RESID 55 (R): H 7.723 7.723 7.539 0.184 RESID 56 (L): N 118.659 118.659 119.696 -1.037 RESID 56 (L): HA 4.332 4.332 4.039 0.293 RESID 56 (L): C 179.305 179.305 178.362 0.943 RESID 56 (L): CA 57.437 57.437 57.694 -0.257 RESID 56 (L): CB 41.287 41.287 40.877 0.410 RESID 56 (L): H 8.215 8.215 7.391 0.824 RESID 57 (K): N 122.713 122.713 119.757 2.956 RESID 57 (K): HA 4.513 4.513 3.931 0.582 RESID 57 (K): C 181.436 181.436 178.322 3.114 RESID 57 (K): CA 60.004 60.004 59.783 0.221 RESID 57 (K): CB 32.437 32.437 32.397 0.040 RESID 57 (K): H 8.914 8.914 7.503 1.411 RESID 58 (A): N 122.423 122.423 119.818 2.605 RESID 58 (A): HA 4.210 4.210 4.351 -0.141 RESID 58 (A): C 178.516 178.516 178.929 -0.413 RESID 58 (A): CA 55.069 55.069 53.787 1.282 RESID 58 (A): CB 17.909 17.909 18.485 -0.576 RESID 58 (A): H 8.026 8.026 7.568 0.458 RESID 59 (A): N 118.347 118.347 120.335 -1.988 RESID 59 (A): HA 4.486 4.486 4.323 0.163 RESID 59 (A): C 176.797 176.797 178.086 -1.289 RESID 59 (A): CA 51.758 51.758 52.546 -0.788 RESID 59 (A): CB 19.369 19.369 19.700 -0.331 RESID 59 (A): H 7.413 7.413 7.638 -0.225 RESID 60 (G): N 104.918 104.918 105.729 -0.811 RESID 60 (G): C 174.741 174.741 173.717 1.024 RESID 60 (G): CA 45.236 45.236 44.686 0.550 RESID 60 (G): H 7.694 7.694 7.798 -0.104 RESID 61 (F): N 118.862 118.862 118.997 -0.135 RESID 61 (F): HA 4.495 4.495 4.895 -0.400 RESID 61 (F): C 175.204 175.204 176.867 -1.663 RESID 61 (F): CA 58.483 58.483 56.476 2.007 RESID 61 (F): CB 39.163 39.163 40.016 -0.853 RESID 61 (F): H 7.879 7.879 8.078 -0.199 RESID 62 (T): N 121.319 121.319 117.534 3.785 RESID 62 (T): HA 4.303 4.303 4.133 0.170 RESID 62 (T): C 173.073 173.073 174.481 -1.408 RESID 62 (T): CA 69.389 69.389 65.352 4.037 RESID 62 (T): CB 62.478 62.478 69.232 -6.754 RESID 62 (T): H 9.493 9.493 8.703 0.790 RESID 63 (V): N 128.406 128.406 120.747 7.659 RESID 63 (V): HA 4.660 4.660 4.313 0.347 RESID 63 (V): C 177.267 177.267 174.438 2.829 RESID 63 (V): CA 60.099 60.099 61.479 -1.380 RESID 63 (V): CB 32.572 32.572 34.689 -2.117 RESID 63 (V): H 8.293 8.293 7.923 0.370 RESID 64 (T): N 118.495 118.495 116.083 2.412 RESID 64 (T): HA 4.350 4.350 4.938 -0.588 RESID 64 (T): CA 62.182 62.182 60.426 1.756 RESID 64 (T): CB 69.143 69.143 69.976 -0.833 RESID 64 (T): H 8.770 8.770 8.450 0.320 RESID 65 (D): HA 4.301 4.301 4.869 -0.568 RESID 65 (D): C 173.778 173.778 174.408 -0.630 RESID 65 (D): CA 54.287 54.287 52.586 1.701 RESID 65 (D): CB 44.018 44.018 43.257 0.761 RESID 66 (V): N 121.705 121.705 122.343 -0.638 RESID 66 (V): HA 4.863 4.863 4.417 0.446 RESID 66 (V): C 176.234 176.234 175.675 0.559 RESID 66 (V): CA 60.597 60.597 60.868 -0.272 RESID 66 (V): CB 34.120 34.120 34.118 0.002 RESID 66 (V): H 7.849 7.849 8.338 -0.489 RESID 67 (G): N 112.050 112.050 113.303 -1.253 RESID 67 (G): CA 45.618 45.618 45.339 0.279 RESID 67 (G): H 8.151 8.151 8.577 -0.426 RESID 68 (N): C 173.771 173.771 174.224 -0.453 RESID 68 (N): CA 53.062 53.062 52.551 0.511 RESID 68 (N): CB 39.832 39.832 40.013 -0.181 RESID 69 (L): N 121.003 121.003 125.574 -4.571 RESID 69 (L): HA 4.537 4.537 4.683 -0.146 RESID 69 (L): C 174.751 174.751 176.312 -1.561 RESID 69 (L): CA 53.925 53.925 54.523 -0.598 RESID 69 (L): CB 47.313 47.313 46.291 1.022 RESID 69 (L): H 8.276 8.276 8.460 -0.184 RESID 70 (S): N 116.269 116.269 118.643 -2.374 RESID 70 (S): C 173.777 173.777 174.085 -0.308 RESID 70 (S): CA 56.923 56.923 58.044 -1.121 RESID 70 (S): CB 63.219 63.219 62.748 0.471 RESID 70 (S): H 8.122 8.122 8.505 -0.383 RESID 71 (L): N 127.999 127.999 127.593 0.406 RESID 71 (L): HA 4.756 4.756 4.696 0.060 RESID 71 (L): CA 52.165 52.165 51.665 0.500 RESID 71 (L): CB 44.179 44.179 43.241 0.938 RESID 71 (L): H 8.293 8.293 7.781 0.512 RESID 72 (P): HA 4.360 4.360 4.453 -0.093 RESID 72 (P): C 176.922 176.922 176.366 0.556 RESID 72 (P): CA 64.244 64.244 63.932 0.312 RESID 72 (P): CB 32.466 32.466 32.097 0.369 RESID 73 (D): N 115.106 115.106 116.527 -1.421 RESID 73 (D): HA 4.558 4.558 4.488 0.070 RESID 73 (D): C 175.809 175.809 175.735 0.074 RESID 73 (D): CA 55.145 55.145 54.326 0.819 RESID 73 (D): CB 40.778 40.778 40.364 0.414 RESID 73 (D): H 8.431 8.431 8.310 0.121 RESID 74 (V): N 122.218 122.218 115.218 7.000 RESID 74 (V): HA 3.966 3.966 4.238 -0.272 RESID 74 (V): C 175.339 175.339 174.374 0.965 RESID 74 (V): CA 63.871 63.871 61.385 2.486 RESID 74 (V): CB 32.075 32.075 33.269 -1.194 RESID 74 (V): H 7.468 7.468 7.160 0.308 RESID 75 (A): N 128.630 128.630 127.555 1.075 RESID 75 (A): HA 4.425 4.425 4.376 0.049 RESID 75 (A): C 176.404 176.404 176.514 -0.110 RESID 75 (A): CA 52.427 52.427 52.075 0.352 RESID 75 (A): CB 20.471 20.471 19.696 0.775 RESID 75 (A): H 8.581 8.581 8.287 0.294 RESID 76 (A): N 120.481 120.481 122.967 -2.486 RESID 76 (A): HA 4.657 4.657 4.544 0.113 RESID 76 (A): C 175.925 175.925 177.270 -1.345 RESID 76 (A): CA 50.995 50.995 51.509 -0.514 RESID 76 (A): CB 22.365 22.365 19.547 2.818 RESID 76 (A): H 7.438 7.438 7.982 -0.544 RESID 77 (T): N 121.464 121.464 118.928 2.536 RESID 77 (T): HA 4.734 4.734 4.449 0.285 RESID 77 (T): C 174.143 174.143 174.109 0.034 RESID 77 (T): CA 63.914 63.914 62.316 1.598 RESID 77 (T): CB 70.070 70.070 68.211 1.859 RESID 77 (T): H 8.390 8.390 8.572 -0.182 RESID 78 (T): N 123.538 123.538 122.957 0.581 RESID 78 (T): HA 4.644 4.644 4.462 0.182 RESID 78 (T): C 181.684 181.684 172.056 9.628 RESID 78 (T): CA 62.511 62.511 61.283 1.228 RESID 78 (T): CB 72.846 72.846 72.578 0.268 RESID 78 (T): H 8.355 8.355 8.316 0.039 RESID 79 (V): N 126.455 126.455 123.121 3.334 RESID 79 (V): HA 4.596 4.596 4.077 0.519 RESID 79 (V): C 173.702 173.702 174.507 -0.805 RESID 79 (V): CA 60.385 60.385 62.231 -1.846 RESID 79 (V): CB 33.089 33.089 31.635 1.454 RESID 79 (V): H 8.685 8.685 8.456 0.229 RESID 80 (Y): N 123.574 123.574 127.811 -4.237 RESID 80 (Y): HA 6.400 6.400 5.589 0.811 RESID 80 (Y): C 176.410 176.410 175.373 1.037 RESID 80 (Y): CA 56.608 56.608 56.023 0.586 RESID 80 (Y): CB 42.567 42.567 40.065 2.502 RESID 80 (Y): H 9.702 9.702 8.743 0.959 RESID 81 (Y): N 117.754 117.754 117.719 0.035 RESID 81 (Y): HA 5.474 5.474 5.313 0.161 RESID 81 (Y): C 173.237 173.237 174.388 -1.151 RESID 81 (Y): CA 55.498 55.498 55.954 -0.456 RESID 81 (Y): CB 42.249 42.249 40.592 1.657 RESID 81 (Y): H 8.221 8.221 8.299 -0.078 RESID 82 (T): N 111.056 111.056 111.533 -0.477 RESID 82 (T): HA 4.724 4.724 4.620 0.104 RESID 82 (T): C 174.521 174.521 175.085 -0.564 RESID 82 (T): CA 60.896 60.896 62.768 -1.872 RESID 82 (T): CB 71.506 71.506 70.503 1.003 RESID 82 (T): H 8.245 8.245 8.864 -0.619 RESID 83 (E): N 117.058 117.058 119.322 -2.264 RESID 83 (E): HA 4.477 4.477 4.629 -0.152 RESID 83 (E): C 176.152 176.152 177.277 -1.125 RESID 83 (E): CA 57.179 57.179 56.287 0.892 RESID 83 (E): CB 28.714 28.714 32.024 -3.310 RESID 83 (E): H 8.772 8.772 8.236 0.536 RESID 84 (V): N 123.039 123.039 124.314 -1.275 RESID 84 (V): HA 3.894 3.894 3.840 0.054 RESID 84 (V): C 177.170 177.170 176.134 1.036 RESID 84 (V): CA 63.678 63.678 64.493 -0.815 RESID 84 (V): CB 32.474 32.474 31.030 1.444 RESID 84 (V): H 7.818 7.818 8.157 -0.339 RESID 85 (E): N 129.351 129.351 123.561 5.790 RESID 85 (E): HA 3.892 3.892 4.010 -0.118 RESID 85 (E): CA 59.005 59.005 57.100 1.905 RESID 85 (E): CB 29.523 29.523 28.113 1.411 RESID 85 (E): H 8.796 8.796 9.056 -0.260 RESID 86 (G): C 176.321 176.321 174.972 1.349 RESID 86 (G): CA 45.876 45.876 45.209 0.667 RESID 87 (E): N 121.773 121.773 120.315 1.458 RESID 87 (E): HA 3.948 3.948 3.865 0.083 RESID 87 (E): C 178.276 178.276 178.047 0.229 RESID 87 (E): CA 61.762 61.762 60.033 1.729 RESID 87 (E): CB 30.096 30.096 29.692 0.404 RESID 87 (E): H 8.133 8.133 8.064 0.069 RESID 88 (R): N 121.466 121.466 116.856 4.610 RESID 88 (R): HA 3.362 3.362 3.398 -0.036 RESID 88 (R): C 177.229 177.229 177.678 -0.449 RESID 88 (R): CA 59.493 59.493 58.343 1.150 RESID 88 (R): CB 29.059 29.059 28.798 0.261 RESID 88 (R): H 9.132 9.132 8.456 0.676 RESID 89 (A): N 119.527 119.527 122.333 -2.806 RESID 89 (A): HA 4.183 4.183 4.080 0.103 RESID 89 (A): C 181.949 181.949 179.201 2.748 RESID 89 (A): CA 55.282 55.282 55.082 0.200 RESID 89 (A): CB 18.128 18.128 17.857 0.272 RESID 89 (A): H 8.388 8.388 7.543 0.845 RESID 90 (T): N 115.279 115.279 112.630 2.649 RESID 90 (T): HA 4.146 4.146 4.145 0.001 RESID 90 (T): C 175.118 175.118 176.208 -1.090 RESID 90 (T): CA 66.607 66.607 63.981 2.626 RESID 90 (T): CB 68.971 68.971 68.564 0.407 RESID 90 (T): H 7.640 7.640 7.661 -0.021 RESID 91 (A): N 124.784 124.784 123.554 1.230 RESID 91 (A): HA 3.769 3.769 3.932 -0.163 RESID 91 (A): C 178.546 178.546 178.739 -0.193 RESID 91 (A): CA 55.552 55.552 55.219 0.333 RESID 91 (A): CB 19.253 19.253 18.159 1.094 RESID 91 (A): H 9.095 9.095 8.176 0.919 RESID 92 (D): N 118.310 118.310 119.562 -1.252 RESID 92 (D): HA 4.417 4.417 4.223 0.194 RESID 92 (D): C 179.053 179.053 177.971 1.082 RESID 92 (D): CA 57.642 57.642 57.702 -0.060 RESID 92 (D): CB 40.429 40.429 40.746 -0.317 RESID 92 (D): H 8.898 8.898 7.856 1.042 RESID 93 (A): N 122.980 122.980 122.532 0.448 RESID 93 (A): HA 4.274 4.274 3.928 0.346 RESID 93 (A): C 180.933 180.933 179.716 1.217 RESID 93 (A): CA 55.575 55.575 55.088 0.487 RESID 93 (A): CB 18.176 18.176 18.446 -0.270 RESID 93 (A): H 7.424 7.424 7.284 0.140 RESID 94 (V): N 123.968 123.968 118.074 5.894 RESID 94 (V): HA 2.944 2.944 3.556 -0.612 RESID 94 (V): C 178.269 178.269 178.207 0.062 RESID 94 (V): CA 66.399 66.399 66.791 -0.392 RESID 94 (V): CB 30.703 30.703 31.425 -0.722 RESID 94 (V): H 8.808 8.808 7.495 1.313 RESID 95 (G): N 108.282 108.282 105.798 2.484 RESID 95 (G): C 176.440 176.440 175.588 0.852 RESID 95 (G): CA 47.919 47.919 46.915 1.004 RESID 95 (G): H 9.355 9.355 8.177 1.178 RESID 96 (R): N 120.852 120.852 120.439 0.413 RESID 96 (R): HA 4.203 4.203 4.177 0.026 RESID 96 (R): C 179.101 179.101 178.143 0.958 RESID 96 (R): CA 59.210 59.210 59.167 0.043 RESID 96 (R): CB 30.534 30.534 30.474 0.060 RESID 96 (R): H 8.112 8.112 8.011 0.101 RESID 97 (T): N 117.170 117.170 115.366 1.804 RESID 97 (T): HA 3.986 3.986 4.106 -0.120 RESID 97 (T): C 175.451 175.451 175.925 -0.474 RESID 97 (T): CA 66.867 66.867 65.112 1.755 RESID 97 (T): CB 68.205 68.205 69.027 -0.822 RESID 97 (T): H 7.854 7.854 7.397 0.457 RESID 98 (L): N 115.294 115.294 116.532 -1.238 RESID 98 (L): HA 4.305 4.305 4.662 -0.357 RESID 98 (L): C 177.537 177.537 177.476 0.061 RESID 98 (L): CA 54.583 54.583 54.473 0.110 RESID 98 (L): CB 43.373 43.373 42.284 1.089 RESID 98 (L): H 7.855 7.855 7.550 0.305 RESID 99 (G): N 111.931 111.931 107.543 4.388 RESID 99 (G): C 173.997 173.997 174.269 -0.272 RESID 99 (G): CA 46.993 46.993 45.068 1.925 RESID 99 (G): H 8.101 8.101 7.778 0.323 RESID 100 (A): N 121.739 121.739 121.368 0.371 RESID 100 (A): HA 4.737 4.737 4.616 0.121 RESID 100 (A): C 175.351 175.351 175.398 -0.047 RESID 100 (A): CA 50.406 50.406 50.563 -0.157 RESID 100 (A): CB 23.959 23.959 21.765 2.194 RESID 100 (A): H 8.033 8.033 7.897 0.136 RESID 101 (A): N 122.895 122.895 121.781 1.114 RESID 101 (A): HA 4.209 4.209 4.636 -0.427 RESID 101 (A): C 175.179 175.179 175.974 -0.795 RESID 101 (A): CA 52.737 52.737 51.670 1.067 RESID 101 (A): CB 19.814 19.814 19.675 0.139 RESID 101 (A): H 7.782 7.782 8.644 -0.862 RESID 102 (V): N 120.035 120.035 117.272 2.763 RESID 102 (V): HA 5.054 5.054 5.141 -0.087 RESID 102 (V): C 176.587 176.587 175.162 1.425 RESID 102 (V): CA 60.988 60.988 59.667 1.321 RESID 102 (V): CB 33.725 33.725 33.356 0.369 RESID 102 (V): H 7.872 7.872 8.232 -0.360 RESID 103 (E): N 126.469 126.469 126.420 0.049 RESID 103 (E): HA 4.879 4.879 4.606 0.273 RESID 103 (E): C 174.343 174.343 174.570 -0.227 RESID 103 (E): CA 54.351 54.351 53.381 0.970 RESID 103 (E): CB 35.595 35.595 34.160 1.435 RESID 103 (E): H 9.215 9.215 8.662 0.553 RESID 104 (L): N 123.109 123.109 119.963 3.146 RESID 104 (L): HA 3.591 3.591 4.440 -0.849 RESID 104 (L): C 178.379 178.379 177.851 0.528 RESID 104 (L): CA 54.920 54.920 54.610 0.310 RESID 104 (L): CB 42.910 42.910 42.443 0.467 RESID 104 (L): H 8.273 8.273 8.336 -0.063 RESID 105 (R): N 119.790 119.790 120.831 -1.041 RESID 105 (R): HA 4.261 4.261 4.427 -0.166 RESID 105 (R): C 177.043 177.043 176.671 0.372 RESID 105 (R): CA 59.310 59.310 56.259 3.051 RESID 105 (R): CB 32.077 32.077 29.840 2.237 RESID 105 (R): H 8.300 8.300 8.487 -0.187 RESID 106 (L): N 122.431 122.431 118.930 3.501 RESID 106 (L): HA 4.398 4.398 4.338 0.060 RESID 106 (L): CA 54.701 54.701 57.390 -2.689 RESID 106 (L): CB 42.469 42.469 39.269 3.200 RESID 106 (L): H 8.026 8.026 8.038 -0.012 RESID 107 (P): HA 4.239 4.239 4.272 -0.033 RESID 107 (P): C 179.627 179.627 178.010 1.617 RESID 107 (P): CA 65.898 65.898 64.756 1.142 RESID 107 (P): CB 31.519 31.519 31.803 -0.284 RESID 108 (E): N 116.744 116.744 117.379 -0.635 RESID 108 (E): HA 4.098 4.098 4.168 -0.070 RESID 108 (E): C 176.957 176.957 178.480 -1.523 RESID 108 (E): CA 59.584 59.584 58.128 1.456 RESID 108 (E): CB 29.157 29.157 28.128 1.029 RESID 108 (E): H 9.605 9.605 8.441 1.164 RESID 109 (L): N 116.575 116.575 120.209 -3.634 RESID 109 (L): HA 4.530 4.530 4.127 0.403 RESID 109 (L): C 177.894 177.894 177.345 0.549 RESID 109 (L): CA 53.489 53.489 56.707 -3.218 RESID 109 (L): CB 42.241 42.241 41.841 0.400 RESID 109 (L): H 7.630 7.630 7.621 0.009 RESID 110 (S): N 117.031 117.031 115.189 1.842 RESID 110 (S): HA 3.943 3.943 4.119 -0.176 RESID 110 (S): C 174.273 174.273 175.436 -1.163 RESID 110 (S): CA 59.543 59.543 61.443 -1.900 RESID 110 (S): CB 63.609 63.609 63.255 0.354 RESID 110 (S): H 7.757 7.757 7.731 0.026 RESID 111 (D): N 117.804 117.804 120.235 -2.431 RESID 111 (D): HA 4.582 4.582 4.555 0.027 RESID 111 (D): C 176.760 176.760 175.645 1.115 RESID 111 (D): CA 53.976 53.976 54.498 -0.522 RESID 111 (D): CB 40.183 40.183 41.556 -1.373 RESID 111 (D): H 8.315 8.315 8.038 0.277 RESID 112 (Q): N 119.300 119.300 118.193 1.107 RESID 112 (Q): HA 4.300 4.300 4.172 0.128 RESID 112 (Q): CA 55.014 55.014 55.914 -0.900 RESID 112 (Q): CB 26.568 26.568 27.456 -0.888 RESID 112 (Q): H 7.212 7.212 7.723 -0.511 RESID 114 (P): HA 4.527 4.527 4.323 0.204 RESID 114 (P): C 175.464 175.464 177.308 -1.844 RESID 114 (P): CA 64.069 64.069 63.148 0.921 RESID 114 (P): CB 32.447 32.447 32.006 0.441 RESID 115 (G): N 113.817 113.817 108.083 5.734 RESID 115 (G): C 173.552 173.552 173.109 0.443 RESID 115 (G): CA 43.953 43.953 44.780 -0.827 RESID 115 (G): H 8.443 8.443 8.302 0.141 RESID 116 (V): N 122.049 122.049 120.881 1.168 RESID 116 (V): HA 4.131 4.131 4.438 -0.307 RESID 116 (V): C 174.533 174.533 175.275 -0.742 RESID 116 (V): CA 63.916 63.916 62.160 1.756 RESID 116 (V): CB 32.342 32.342 33.312 -0.970 RESID 116 (V): H 8.957 8.957 7.774 1.183 RESID 117 (I): N 126.102 126.102 124.485 1.617 RESID 117 (I): HA 4.939 4.939 5.192 -0.253 RESID 117 (I): C 174.181 174.181 174.469 -0.288 RESID 117 (I): CA 60.069 60.069 58.442 1.627 RESID 117 (I): CB 42.368 42.368 41.156 1.212 RESID 117 (I): H 7.863 7.863 8.700 -0.837 RESID 118 (V): N 127.665 127.665 123.780 3.885 RESID 118 (V): HA 4.924 4.924 4.342 0.582 RESID 118 (V): C 175.224 175.224 174.960 0.264 RESID 118 (V): CA 60.580 60.580 61.352 -0.772 RESID 118 (V): CB 33.945 33.945 32.512 1.433 RESID 118 (V): H 9.348 9.348 8.372 0.976 RESID 119 (V): N 121.828 121.828 129.953 -8.125 RESID 119 (V): HA 5.563 5.563 5.015 0.548 RESID 119 (V): C 174.425 174.425 175.125 -0.700 RESID 119 (V): CA 58.691 58.691 61.764 -3.073 RESID 119 (V): CB 32.886 32.886 32.982 -0.096 RESID 119 (V): H 9.096 9.096 8.666 0.430 RESID 120 (V): N 120.260 120.260 128.043 -7.783 RESID 120 (V): HA 4.818 4.818 4.472 0.346 RESID 120 (V): C 175.649 175.649 175.197 0.452 RESID 120 (V): CA 60.631 60.631 60.400 0.231 RESID 120 (V): CB 34.550 34.550 34.735 -0.185 RESID 120 (V): H 8.809 8.809 8.504 0.305 RESID 121 (T): N 114.564 114.564 121.174 -6.610 RESID 121 (T): HA 4.428 4.428 4.884 -0.456 RESID 121 (T): C 173.833 173.833 174.779 -0.946 RESID 121 (T): CA 60.834 60.834 59.385 1.449 RESID 121 (T): CB 69.413 69.413 70.701 -1.288 RESID 121 (T): H 7.859 7.859 8.423 -0.564 N HA C CA CB H RESID 7 (E): -0.680 0.531 0.001 -0.264 0.255 -0.106 RESID 8 (D): 2.624 0.122 0.271 -0.530 0.566 -0.043 RESID 9 (D): 0.165 0.246 ----- -0.373 0.552 0.434 RESID 11 (S): ----- ----- 1.555 1.712 0.022 ----- RESID 12 (A): -0.366 -0.282 2.259 1.227 -1.044 -0.027 RESID 13 (I): -0.099 -0.466 ----- -0.247 -0.113 -0.433 RESID 14 (S): -2.093 ----- ----- ----- ----- -0.335 RESID 21 (A): ----- -0.843 1.706 0.016 -1.357 ----- RESID 22 (A): -0.179 -0.326 ----- -0.633 -0.672 -0.621 RESID 28 (V): ----- -0.209 2.077 0.111 -0.543 ----- RESID 29 (K): -1.480 -0.048 ----- -0.279 -1.607 0.157 RESID 30 (P): ----- -0.170 0.104 0.083 0.306 ----- RESID 31 (A): -0.846 -0.169 1.058 -0.615 -0.670 -0.007 RESID 32 (A): -0.743 0.144 ----- -1.163 -1.170 -0.149 RESID 33 (P): ----- -0.062 0.419 0.455 -0.400 ----- RESID 34 (R): -2.102 -0.264 -0.474 1.271 0.108 -0.043 RESID 35 (A): 3.284 0.296 -1.162 -0.538 1.323 -0.412 RESID 36 (E): -0.268 0.246 -0.830 0.248 1.981 0.065 RESID 37 (V): -4.630 0.084 -1.348 -1.257 1.717 -0.123 RESID 38 (R): 2.030 -0.383 0.117 1.101 0.156 -0.140 RESID 39 (V): 1.570 0.246 -0.786 -0.814 -0.388 -0.295 RESID 40 (Y): -4.458 0.038 -0.251 -0.188 3.158 0.444 RESID 41 (N): -2.777 -0.166 0.647 -1.139 0.668 0.520 RESID 42 (I): -6.221 0.925 0.916 -0.947 -0.759 0.333 RESID 43 (S): 5.936 0.025 ----- 1.319 0.414 0.679 RESID 44 (G): ----- ----- 0.431 -0.424 ----- ----- RESID 45 (T): 1.337 0.263 ----- -1.732 1.858 0.202 RESID 47 (G): ----- ----- 0.460 -0.047 ----- ----- RESID 48 (A): -2.078 -0.172 ----- 0.887 0.127 -0.645 RESID 49 (A): ----- 0.004 -0.529 0.403 0.086 ----- RESID 50 (A): 2.860 -0.042 0.693 1.776 -0.546 0.402 RESID 51 (R): -2.331 0.097 2.097 0.488 0.627 -0.032 RESID 52 (T): 6.465 0.062 -0.375 3.286 2.343 0.117 RESID 53 (A): 0.727 -0.121 0.144 2.098 0.429 0.978 RESID 54 (D): -0.200 0.078 1.159 1.135 -0.741 0.633 RESID 55 (R): 2.228 0.089 0.916 0.255 0.157 0.184 RESID 56 (L): -1.037 0.293 0.943 -0.257 0.410 0.824 RESID 57 (K): 2.956 0.582 3.114 0.221 0.040 1.411 RESID 58 (A): 2.605 -0.141 -0.413 1.282 -0.576 0.458 RESID 59 (A): -1.988 0.163 -1.289 -0.788 -0.331 -0.225 RESID 60 (G): -0.811 ----- 1.024 0.550 ----- -0.104 RESID 61 (F): -0.135 -0.400 -1.663 2.007 -0.853 -0.199 RESID 62 (T): 3.785 0.170 -1.408 4.037 -6.754 0.790 RESID 63 (V): 7.659 0.347 2.829 -1.380 -2.117 0.370 RESID 64 (T): 2.412 -0.588 ----- 1.756 -0.833 0.320 RESID 65 (D): ----- -0.568 -0.630 1.701 0.761 ----- RESID 66 (V): -0.638 0.446 0.559 -0.272 0.002 -0.489 RESID 67 (G): -1.253 ----- ----- 0.279 ----- -0.426 RESID 68 (N): ----- ----- -0.453 0.511 -0.181 ----- RESID 69 (L): -4.571 -0.146 -1.561 -0.598 1.022 -0.184 RESID 70 (S): -2.374 ----- -0.308 -1.121 0.471 -0.383 RESID 71 (L): 0.406 0.060 ----- 0.500 0.938 0.512 RESID 72 (P): ----- -0.093 0.556 0.312 0.369 ----- RESID 73 (D): -1.421 0.070 0.074 0.819 0.414 0.121 RESID 74 (V): 7.000 -0.272 0.965 2.486 -1.194 0.308 RESID 75 (A): 1.075 0.049 -0.110 0.352 0.775 0.294 RESID 76 (A): -2.486 0.113 -1.345 -0.514 2.818 -0.544 RESID 77 (T): 2.536 0.285 0.034 1.598 1.859 -0.182 RESID 78 (T): 0.581 0.182 9.628 1.228 0.268 0.039 RESID 79 (V): 3.334 0.519 -0.805 -1.846 1.454 0.229 RESID 80 (Y): -4.237 0.811 1.037 0.586 2.502 0.959 RESID 81 (Y): 0.035 0.161 -1.151 -0.456 1.657 -0.078 RESID 82 (T): -0.477 0.104 -0.564 -1.872 1.003 -0.619 RESID 83 (E): -2.264 -0.152 -1.125 0.892 -3.310 0.536 RESID 84 (V): -1.275 0.054 1.036 -0.815 1.444 -0.339 RESID 85 (E): 5.790 -0.118 ----- 1.905 1.411 -0.260 RESID 86 (G): ----- ----- 1.349 0.667 ----- ----- RESID 87 (E): 1.458 0.083 0.229 1.729 0.404 0.069 RESID 88 (R): 4.610 -0.036 -0.449 1.150 0.261 0.676 RESID 89 (A): -2.806 0.103 2.748 0.200 0.272 0.845 RESID 90 (T): 2.649 0.001 -1.090 2.626 0.407 -0.021 RESID 91 (A): 1.230 -0.163 -0.193 0.333 1.094 0.919 RESID 92 (D): -1.252 0.194 1.082 -0.060 -0.317 1.042 RESID 93 (A): 0.448 0.346 1.217 0.487 -0.270 0.140 RESID 94 (V): 5.894 -0.612 0.062 -0.392 -0.722 1.313 RESID 95 (G): 2.484 ----- 0.852 1.004 ----- 1.178 RESID 96 (R): 0.413 0.026 0.958 0.043 0.060 0.101 RESID 97 (T): 1.804 -0.120 -0.474 1.755 -0.822 0.457 RESID 98 (L): -1.238 -0.357 0.061 0.110 1.089 0.305 RESID 99 (G): 4.388 ----- -0.272 1.925 ----- 0.323 RESID 100 (A): 0.371 0.121 -0.047 -0.157 2.194 0.136 RESID 101 (A): 1.114 -0.427 -0.795 1.067 0.139 -0.862 RESID 102 (V): 2.763 -0.087 1.425 1.321 0.369 -0.360 RESID 103 (E): 0.049 0.273 -0.227 0.970 1.435 0.553 RESID 104 (L): 3.146 -0.849 0.528 0.310 0.467 -0.063 RESID 105 (R): -1.041 -0.166 0.372 3.051 2.237 -0.187 RESID 106 (L): 3.501 0.060 ----- -2.689 3.200 -0.012 RESID 107 (P): ----- -0.033 1.617 1.142 -0.284 ----- RESID 108 (E): -0.635 -0.070 -1.523 1.456 1.029 1.164 RESID 109 (L): -3.634 0.403 0.549 -3.218 0.400 0.009 RESID 110 (S): 1.842 -0.176 -1.163 -1.900 0.354 0.026 RESID 111 (D): -2.431 0.027 1.115 -0.522 -1.373 0.277 RESID 112 (Q): 1.107 0.128 ----- -0.900 -0.888 -0.511 RESID 114 (P): ----- 0.204 -1.844 0.921 0.441 ----- RESID 115 (G): 5.734 ----- 0.443 -0.827 ----- 0.141 RESID 116 (V): 1.168 -0.307 -0.742 1.756 -0.970 1.183 RESID 117 (I): 1.617 -0.253 -0.288 1.627 1.212 -0.837 RESID 118 (V): 3.885 0.582 0.264 -0.772 1.433 0.976 RESID 119 (V): -8.125 0.548 -0.700 -3.073 -0.096 0.430 RESID 120 (V): -7.783 0.346 0.452 0.231 -0.185 0.305 RESID 121 (T): -6.610 -0.456 -0.946 1.449 -1.288 -0.564 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 87 Average Difference: -0.333 +/- 3.174 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 101 Average Difference: -0.042 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.493 ppm Count: 87 Average Difference: -0.279 +/- 1.475 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 101 Average Difference: -0.333 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.362 ppm Count: 93 Average Difference: -0.236 +/- 1.349 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 87 Average Difference: -0.161 +/- 0.510 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.148 0.517 RESID 6 (S): CA 58.745 58.745 58.638 0.107 RESID 6 (S): CB 63.870 63.870 63.451 0.419 RESID 7 (E): N 122.278 122.278 120.970 1.308 RESID 7 (E): HA 4.728 4.728 4.229 0.499 RESID 7 (E): C 176.279 176.279 177.122 -0.843 RESID 7 (E): CA 56.894 56.894 57.309 -0.415 RESID 7 (E): CB 30.209 30.209 29.890 0.320 RESID 7 (E): H 8.475 8.475 8.324 0.151 RESID 8 (D): N 120.753 120.753 121.891 -1.138 RESID 8 (D): HA 4.709 4.709 4.431 0.278 RESID 8 (D): C 176.070 176.070 176.005 0.065 RESID 8 (D): CA 54.366 54.366 54.880 -0.514 RESID 8 (D): CB 41.459 41.459 41.168 0.291 RESID 8 (D): H 8.206 8.206 8.127 0.079 RESID 9 (D): N 121.430 121.430 119.243 2.187 RESID 9 (D): HA 4.703 4.703 4.390 0.313 RESID 9 (D): CA 54.444 54.444 54.321 0.123 RESID 9 (D): CB 41.220 41.220 40.946 0.274 RESID 9 (D): H 8.256 8.256 8.364 -0.108 RESID 11 (S): C 174.517 174.517 173.109 1.408 RESID 11 (S): CA 59.364 59.364 58.491 0.873 RESID 11 (S): CB 63.989 63.989 64.945 -0.957 RESID 12 (A): N 125.500 125.500 128.646 -3.146 RESID 12 (A): HA 4.356 4.356 4.721 -0.365 RESID 12 (A): C 177.811 177.811 175.902 1.909 RESID 12 (A): CA 52.815 52.815 52.174 0.641 RESID 12 (A): CB 19.204 19.204 20.248 -1.044 RESID 12 (A): H 8.087 8.087 8.454 -0.367 RESID 13 (I): N 119.045 119.045 121.651 -2.606 RESID 13 (I): HA 4.193 4.193 4.704 -0.511 RESID 13 (I): CA 61.163 61.163 60.671 0.492 RESID 13 (I): CB 38.721 38.721 40.522 -1.801 RESID 13 (I): H 7.938 7.938 9.059 -1.121 RESID 14 (S): N 119.662 119.662 123.188 -3.526 RESID 14 (S): H 8.339 8.339 8.602 -0.263 RESID 21 (A): HA 4.286 4.286 4.466 -0.180 RESID 21 (A): C 177.013 177.013 175.636 1.377 RESID 21 (A): CA 51.585 51.585 52.197 -0.612 RESID 21 (A): CB 19.339 19.339 19.836 -0.497 RESID 22 (A): N 124.579 124.579 125.933 -1.354 RESID 22 (A): HA 4.725 4.725 4.605 0.120 RESID 22 (A): CA 50.310 50.310 51.066 -0.756 RESID 22 (A): CB 18.232 18.232 19.144 -0.912 RESID 22 (A): H 8.182 8.182 8.331 -0.149 RESID 28 (V): HA 4.135 4.135 4.427 -0.292 RESID 28 (V): C 175.779 175.779 174.317 1.462 RESID 28 (V): CA 62.167 62.167 62.547 -0.380 RESID 28 (V): CB 32.681 32.681 32.895 -0.214 RESID 29 (K): N 126.858 126.858 128.459 -1.601 RESID 29 (K): HA 4.712 4.712 4.690 0.022 RESID 29 (K): CA 54.135 54.135 53.739 0.396 RESID 29 (K): CB 32.646 32.646 33.349 -0.703 RESID 29 (K): H 8.346 8.346 8.422 -0.076 RESID 30 (P): HA 4.402 4.402 4.399 0.003 RESID 30 (P): C 176.435 176.435 176.084 0.351 RESID 30 (P): CA 62.776 62.776 63.210 -0.434 RESID 30 (P): CB 32.154 32.154 31.867 0.287 RESID 31 (A): N 124.680 124.680 125.064 -0.384 RESID 31 (A): HA 4.347 4.347 4.397 -0.050 RESID 31 (A): C 176.860 176.860 175.591 1.269 RESID 31 (A): CA 52.316 52.316 52.695 -0.379 RESID 31 (A): CB 19.398 19.398 20.278 -0.880 RESID 31 (A): H 8.324 8.324 8.174 0.150 RESID 32 (A): N 125.011 125.011 125.151 -0.140 RESID 32 (A): HA 4.736 4.736 4.515 0.221 RESID 32 (A): CA 50.487 50.487 51.886 -1.399 RESID 32 (A): CB 18.203 18.203 19.683 -1.480 RESID 32 (A): H 8.246 8.246 8.414 -0.168 RESID 33 (P): HA 4.466 4.466 4.594 -0.128 RESID 33 (P): C 176.834 176.834 175.903 0.931 RESID 33 (P): CA 62.825 62.825 62.671 0.154 RESID 33 (P): CB 31.995 31.995 32.343 -0.348 RESID 34 (R): N 121.170 121.170 124.704 -3.534 RESID 34 (R): HA 4.386 4.386 4.312 0.074 RESID 34 (R): C 175.853 175.853 175.007 0.846 RESID 34 (R): CA 55.912 55.912 55.115 0.797 RESID 34 (R): CB 31.672 31.672 31.438 0.234 RESID 34 (R): H 8.349 8.349 8.050 0.299 RESID 35 (A): N 124.878 124.878 119.411 5.467 RESID 35 (A): HA 4.612 4.612 4.617 -0.005 RESID 35 (A): C 176.170 176.170 175.495 0.675 RESID 35 (A): CA 51.566 51.566 50.605 0.961 RESID 35 (A): CB 20.722 20.722 21.557 -0.835 RESID 35 (A): H 8.008 8.008 7.734 0.274 RESID 36 (E): N 119.776 119.776 120.424 -0.648 RESID 36 (E): HA 4.431 4.431 4.697 -0.266 RESID 36 (E): C 174.618 174.618 175.439 -0.821 RESID 36 (E): CA 56.472 56.472 55.961 0.511 RESID 36 (E): CB 31.124 31.124 29.745 1.379 RESID 36 (E): H 8.495 8.495 8.725 -0.230 RESID 37 (V): N 119.808 119.808 124.687 -4.879 RESID 37 (V): HA 4.902 4.902 4.503 0.399 RESID 37 (V): C 174.285 174.285 174.616 -0.331 RESID 37 (V): CA 60.639 60.639 61.146 -0.507 RESID 37 (V): CB 34.612 34.612 33.480 1.132 RESID 37 (V): H 8.494 8.494 8.489 0.005 RESID 38 (R): N 124.534 124.534 125.174 -0.640 RESID 38 (R): HA 4.926 4.926 5.239 -0.313 RESID 38 (R): C 174.239 174.239 173.899 0.340 RESID 38 (R): CA 55.092 55.092 53.616 1.476 RESID 38 (R): CB 34.190 34.190 32.911 1.279 RESID 38 (R): H 8.652 8.652 9.129 -0.477 RESID 39 (V): N 121.231 121.231 124.282 -3.051 RESID 39 (V): HA 4.798 4.798 4.338 0.460 RESID 39 (V): C 173.357 173.357 173.911 -0.554 RESID 39 (V): CA 60.638 60.638 61.282 -0.644 RESID 39 (V): CB 34.294 34.294 33.295 0.999 RESID 39 (V): H 7.934 7.934 8.278 -0.344 RESID 40 (Y): N 122.262 122.262 125.951 -3.689 RESID 40 (Y): HA 5.154 5.154 5.221 -0.067 RESID 40 (Y): C 175.124 175.124 175.075 0.049 RESID 40 (Y): CA 55.540 55.540 55.209 0.331 RESID 40 (Y): CB 42.223 42.223 41.314 0.909 RESID 40 (Y): H 9.343 9.343 8.964 0.379 RESID 41 (N): N 121.684 121.684 122.540 -0.856 RESID 41 (N): HA 5.032 5.032 5.110 -0.078 RESID 41 (N): C 176.301 176.301 175.489 0.812 RESID 41 (N): CA 52.635 52.635 52.997 -0.362 RESID 41 (N): CB 39.836 39.836 38.368 1.468 RESID 41 (N): H 9.287 9.287 8.760 0.527 RESID 42 (I): N 119.462 119.462 125.385 -5.923 RESID 42 (I): HA 5.450 5.450 4.206 1.244 RESID 42 (I): C 176.450 176.450 176.233 0.217 RESID 42 (I): CA 60.513 60.513 62.509 -1.996 RESID 42 (I): CB 38.597 38.597 39.127 -0.530 RESID 42 (I): H 8.541 8.541 8.170 0.371 RESID 43 (S): N 118.212 118.212 112.775 5.437 RESID 43 (S): HA 4.729 4.729 4.590 0.139 RESID 43 (S): CA 58.598 58.598 57.906 0.692 RESID 43 (S): CB 66.262 66.262 64.314 1.948 RESID 43 (S): H 8.142 8.142 7.536 0.606 RESID 44 (G): C 174.414 174.414 172.646 1.768 RESID 44 (G): CA 45.379 45.379 45.124 0.255 RESID 45 (T): N 116.371 116.371 114.960 1.411 RESID 45 (T): HA 4.384 4.384 4.548 -0.164 RESID 45 (T): CA 61.814 61.814 61.112 0.702 RESID 45 (T): CB 69.787 69.787 70.964 -1.177 RESID 45 (T): H 8.298 8.298 8.195 0.103 RESID 47 (G): C 175.691 175.691 175.026 0.665 RESID 47 (G): CA 46.191 46.191 46.256 -0.065 RESID 48 (A): N 121.957 121.957 123.295 -1.338 RESID 48 (A): HA 4.029 4.029 4.129 -0.100 RESID 48 (A): CA 55.402 55.402 54.013 1.389 RESID 48 (A): CB 18.492 18.492 18.136 0.356 RESID 48 (A): H 7.511 7.511 7.771 -0.260 RESID 49 (A): HA 3.984 3.984 3.934 0.050 RESID 49 (A): C 178.073 178.073 178.715 -0.642 RESID 49 (A): CA 54.861 54.861 54.763 0.098 RESID 49 (A): CB 18.689 18.689 18.811 -0.122 RESID 50 (A): N 122.654 122.654 120.246 2.408 RESID 50 (A): HA 3.989 3.989 3.958 0.031 RESID 50 (A): C 179.642 179.642 179.076 0.566 RESID 50 (A): CA 55.851 55.851 54.475 1.376 RESID 50 (A): CB 17.788 17.788 18.290 -0.502 RESID 50 (A): H 7.965 7.965 8.081 -0.116 RESID 51 (R): N 116.659 116.659 118.029 -1.370 RESID 51 (R): HA 4.191 4.191 4.113 0.078 RESID 51 (R): C 179.931 179.931 178.241 1.690 RESID 51 (R): CA 59.512 59.512 58.323 1.189 RESID 51 (R): CB 30.463 30.463 29.654 0.808 RESID 51 (R): H 7.982 7.982 7.934 0.048 RESID 52 (T): N 117.745 117.745 113.556 4.189 RESID 52 (T): HA 4.162 4.162 4.031 0.131 RESID 52 (T): C 175.626 175.626 175.955 -0.329 RESID 52 (T): CA 68.565 68.565 66.154 2.411 RESID 52 (T): CB 70.787 70.787 68.212 2.575 RESID 52 (T): H 7.661 7.661 7.497 0.164 RESID 53 (A): N 123.939 123.939 124.125 -0.186 RESID 53 (A): HA 3.886 3.886 3.907 -0.021 RESID 53 (A): C 179.013 179.013 179.350 -0.337 RESID 53 (A): CA 56.197 56.197 54.941 1.256 RESID 53 (A): CB 18.717 18.717 18.144 0.573 RESID 53 (A): H 8.805 8.805 7.910 0.895 RESID 54 (D): N 118.351 118.351 117.759 0.592 RESID 54 (D): HA 4.432 4.432 4.353 0.079 RESID 54 (D): C 179.376 179.376 178.086 1.290 RESID 54 (D): CA 58.007 58.007 57.094 0.913 RESID 54 (D): CB 40.242 40.242 41.007 -0.764 RESID 54 (D): H 8.327 8.327 7.929 0.398 RESID 55 (R): N 121.120 121.120 119.715 1.405 RESID 55 (R): HA 4.175 4.175 4.176 -0.001 RESID 55 (R): C 179.550 179.550 178.770 0.780 RESID 55 (R): CA 59.285 59.285 58.235 1.050 RESID 55 (R): CB 30.320 30.320 29.762 0.558 RESID 55 (R): H 7.723 7.723 7.634 0.089 RESID 56 (L): N 118.659 118.659 120.133 -1.474 RESID 56 (L): HA 4.332 4.332 3.796 0.536 RESID 56 (L): C 179.305 179.305 178.416 0.889 RESID 56 (L): CA 57.437 57.437 57.537 -0.100 RESID 56 (L): CB 41.287 41.287 40.879 0.408 RESID 56 (L): H 8.215 8.215 7.907 0.308 RESID 57 (K): N 122.713 122.713 120.844 1.869 RESID 57 (K): HA 4.513 4.513 4.041 0.472 RESID 57 (K): C 181.436 181.436 179.252 2.184 RESID 57 (K): CA 60.004 60.004 59.082 0.922 RESID 57 (K): CB 32.437 32.437 31.916 0.521 RESID 57 (K): H 8.914 8.914 7.738 1.176 RESID 58 (A): N 122.423 122.423 120.654 1.769 RESID 58 (A): HA 4.210 4.210 4.274 -0.064 RESID 58 (A): C 178.516 178.516 178.653 -0.137 RESID 58 (A): CA 55.069 55.069 54.163 0.906 RESID 58 (A): CB 17.909 17.909 18.511 -0.602 RESID 58 (A): H 8.026 8.026 7.589 0.437 RESID 59 (A): N 118.347 118.347 119.124 -0.777 RESID 59 (A): HA 4.486 4.486 4.367 0.119 RESID 59 (A): C 176.797 176.797 177.190 -0.393 RESID 59 (A): CA 51.758 51.758 52.042 -0.284 RESID 59 (A): CB 19.369 19.369 19.383 -0.014 RESID 59 (A): H 7.413 7.413 7.549 -0.136 RESID 60 (G): N 104.918 104.918 105.051 -0.133 RESID 60 (G): C 174.741 174.741 174.440 0.301 RESID 60 (G): CA 45.236 45.236 45.076 0.160 RESID 60 (G): H 7.694 7.694 7.638 0.056 RESID 61 (F): N 118.862 118.862 119.485 -0.623 RESID 61 (F): HA 4.495 4.495 4.769 -0.274 RESID 61 (F): C 175.204 175.204 177.031 -1.827 RESID 61 (F): CA 58.483 58.483 57.059 1.424 RESID 61 (F): CB 39.163 39.163 39.775 -0.612 RESID 61 (F): H 7.879 7.879 8.213 -0.334 RESID 62 (T): N 121.319 121.319 117.587 3.732 RESID 62 (T): HA 4.303 4.303 4.200 0.103 RESID 62 (T): C 173.073 173.073 174.867 -1.794 RESID 62 (T): CA 69.389 69.389 65.800 3.589 RESID 62 (T): CB 62.478 62.478 69.283 -6.805 RESID 62 (T): H 9.493 9.493 8.407 1.086 RESID 63 (V): N 128.406 128.406 122.362 6.044 RESID 63 (V): HA 4.660 4.660 4.321 0.339 RESID 63 (V): C 177.267 177.267 174.132 3.135 RESID 63 (V): CA 60.099 60.099 61.525 -1.426 RESID 63 (V): CB 32.572 32.572 33.148 -0.576 RESID 63 (V): H 8.293 8.293 7.543 0.750 RESID 64 (T): N 118.495 118.495 118.773 -0.278 RESID 64 (T): HA 4.350 4.350 5.137 -0.787 RESID 64 (T): CA 62.182 62.182 59.912 2.270 RESID 64 (T): CB 69.143 69.143 69.051 0.092 RESID 64 (T): H 8.770 8.770 8.394 0.376 RESID 65 (D): HA 4.301 4.301 5.007 -0.706 RESID 65 (D): C 173.778 173.778 174.352 -0.574 RESID 65 (D): CA 54.287 54.287 52.274 2.013 RESID 65 (D): CB 44.018 44.018 44.249 -0.231 RESID 66 (V): N 121.705 121.705 121.213 0.492 RESID 66 (V): HA 4.863 4.863 5.124 -0.261 RESID 66 (V): C 176.234 176.234 174.325 1.909 RESID 66 (V): CA 60.597 60.597 59.932 0.665 RESID 66 (V): CB 34.120 34.120 34.867 -0.747 RESID 66 (V): H 7.849 7.849 8.271 -0.422 RESID 67 (G): N 112.050 112.050 113.102 -1.052 RESID 67 (G): CA 45.618 45.618 45.527 0.091 RESID 67 (G): H 8.151 8.151 8.686 -0.535 RESID 68 (N): C 173.771 173.771 173.945 -0.174 RESID 68 (N): CA 53.062 53.062 52.297 0.765 RESID 68 (N): CB 39.832 39.832 41.214 -1.382 RESID 69 (L): N 121.003 121.003 120.225 0.778 RESID 69 (L): HA 4.537 4.537 4.596 -0.059 RESID 69 (L): C 174.751 174.751 175.492 -0.741 RESID 69 (L): CA 53.925 53.925 54.199 -0.274 RESID 69 (L): CB 47.313 47.313 46.347 0.966 RESID 69 (L): H 8.276 8.276 8.294 -0.018 RESID 70 (S): N 116.269 116.269 121.202 -4.933 RESID 70 (S): C 173.777 173.777 175.004 -1.227 RESID 70 (S): CA 56.923 56.923 57.561 -0.638 RESID 70 (S): CB 63.219 63.219 63.898 -0.679 RESID 70 (S): H 8.122 8.122 8.197 -0.075 RESID 71 (L): N 127.999 127.999 127.785 0.214 RESID 71 (L): HA 4.756 4.756 4.237 0.519 RESID 71 (L): CA 52.165 52.165 54.781 -2.616 RESID 71 (L): CB 44.179 44.179 41.301 2.878 RESID 71 (L): H 8.293 8.293 8.678 -0.385 RESID 72 (P): HA 4.360 4.360 4.558 -0.198 RESID 72 (P): C 176.922 176.922 176.662 0.260 RESID 72 (P): CA 64.244 64.244 63.242 1.002 RESID 72 (P): CB 32.466 32.466 32.581 -0.115 RESID 73 (D): N 115.106 115.106 117.960 -2.854 RESID 73 (D): HA 4.558 4.558 4.520 0.038 RESID 73 (D): C 175.809 175.809 175.289 0.520 RESID 73 (D): CA 55.145 55.145 54.681 0.464 RESID 73 (D): CB 40.778 40.778 41.334 -0.556 RESID 73 (D): H 8.431 8.431 8.551 -0.120 RESID 74 (V): N 122.218 122.218 120.837 1.381 RESID 74 (V): HA 3.966 3.966 4.184 -0.218 RESID 74 (V): C 175.339 175.339 174.439 0.900 RESID 74 (V): CA 63.871 63.871 61.702 2.170 RESID 74 (V): CB 32.075 32.075 32.584 -0.509 RESID 74 (V): H 7.468 7.468 7.532 -0.064 RESID 75 (A): N 128.630 128.630 128.090 0.540 RESID 75 (A): HA 4.425 4.425 4.541 -0.116 RESID 75 (A): C 176.404 176.404 176.022 0.382 RESID 75 (A): CA 52.427 52.427 51.677 0.750 RESID 75 (A): CB 20.471 20.471 19.299 1.172 RESID 75 (A): H 8.581 8.581 8.615 -0.034 RESID 76 (A): N 120.481 120.481 121.001 -0.520 RESID 76 (A): HA 4.657 4.657 4.523 0.134 RESID 76 (A): C 175.925 175.925 176.856 -0.931 RESID 76 (A): CA 50.995 50.995 51.410 -0.415 RESID 76 (A): CB 22.365 22.365 21.208 1.157 RESID 76 (A): H 7.438 7.438 7.496 -0.058 RESID 77 (T): N 121.464 121.464 118.934 2.530 RESID 77 (T): HA 4.734 4.734 4.559 0.175 RESID 77 (T): C 174.143 174.143 174.189 -0.046 RESID 77 (T): CA 63.914 63.914 62.689 1.225 RESID 77 (T): CB 70.070 70.070 68.343 1.727 RESID 77 (T): H 8.390 8.390 8.484 -0.094 RESID 78 (T): N 123.538 123.538 124.218 -0.680 RESID 78 (T): HA 4.644 4.644 5.178 -0.534 RESID 78 (T): C 181.684 181.684 172.769 8.915 RESID 78 (T): CA 62.511 62.511 61.424 1.087 RESID 78 (T): CB 72.846 72.846 72.843 0.003 RESID 78 (T): H 8.355 8.355 8.832 -0.477 RESID 79 (V): N 126.455 126.455 124.405 2.050 RESID 79 (V): HA 4.596 4.596 4.268 0.328 RESID 79 (V): C 173.702 173.702 174.210 -0.508 RESID 79 (V): CA 60.385 60.385 62.345 -1.960 RESID 79 (V): CB 33.089 33.089 32.221 0.868 RESID 79 (V): H 8.685 8.685 9.058 -0.373 RESID 80 (Y): N 123.574 123.574 131.014 -7.440 RESID 80 (Y): HA 6.400 6.400 5.243 1.157 RESID 80 (Y): C 176.410 176.410 173.745 2.665 RESID 80 (Y): CA 56.608 56.608 55.702 0.906 RESID 80 (Y): CB 42.567 42.567 40.568 1.999 RESID 80 (Y): H 9.702 9.702 8.641 1.061 RESID 81 (Y): N 117.754 117.754 123.957 -6.203 RESID 81 (Y): HA 5.474 5.474 5.177 0.297 RESID 81 (Y): C 173.237 173.237 173.876 -0.639 RESID 81 (Y): CA 55.498 55.498 55.526 -0.028 RESID 81 (Y): CB 42.249 42.249 40.679 1.570 RESID 81 (Y): H 8.221 8.221 8.021 0.200 RESID 82 (T): N 111.056 111.056 116.685 -5.629 RESID 82 (T): HA 4.724 4.724 4.338 0.386 RESID 82 (T): C 174.521 174.521 174.640 -0.119 RESID 82 (T): CA 60.896 60.896 60.860 0.036 RESID 82 (T): CB 71.506 71.506 69.836 1.670 RESID 82 (T): H 8.245 8.245 8.708 -0.463 RESID 83 (E): N 117.058 117.058 117.777 -0.719 RESID 83 (E): HA 4.477 4.477 4.575 -0.098 RESID 83 (E): C 176.152 176.152 175.902 0.250 RESID 83 (E): CA 57.179 57.179 55.901 1.278 RESID 83 (E): CB 28.714 28.714 30.568 -1.854 RESID 83 (E): H 8.772 8.772 8.436 0.336 RESID 84 (V): N 123.039 123.039 121.535 1.504 RESID 84 (V): HA 3.894 3.894 3.857 0.037 RESID 84 (V): C 177.170 177.170 176.328 0.842 RESID 84 (V): CA 63.678 63.678 64.261 -0.583 RESID 84 (V): CB 32.474 32.474 31.586 0.888 RESID 84 (V): H 7.818 7.818 7.848 -0.030 RESID 85 (E): N 129.351 129.351 124.640 4.711 RESID 85 (E): HA 3.892 3.892 3.913 -0.021 RESID 85 (E): CA 59.005 59.005 57.002 2.003 RESID 85 (E): CB 29.523 29.523 27.735 1.788 RESID 85 (E): H 8.796 8.796 9.165 -0.369 RESID 86 (G): C 176.321 176.321 175.415 0.906 RESID 86 (G): CA 45.876 45.876 45.211 0.665 RESID 87 (E): N 121.773 121.773 120.460 1.313 RESID 87 (E): HA 3.948 3.948 3.898 0.050 RESID 87 (E): C 178.276 178.276 178.267 0.009 RESID 87 (E): CA 61.762 61.762 59.587 2.175 RESID 87 (E): CB 30.096 30.096 29.769 0.327 RESID 87 (E): H 8.133 8.133 8.001 0.132 RESID 88 (R): N 121.466 121.466 117.057 4.409 RESID 88 (R): HA 3.362 3.362 3.652 -0.290 RESID 88 (R): C 177.229 177.229 177.799 -0.570 RESID 88 (R): CA 59.493 59.493 58.737 0.756 RESID 88 (R): CB 29.059 29.059 29.595 -0.536 RESID 88 (R): H 9.132 9.132 8.392 0.740 RESID 89 (A): N 119.527 119.527 121.623 -2.096 RESID 89 (A): HA 4.183 4.183 4.252 -0.069 RESID 89 (A): C 181.949 181.949 179.091 2.858 RESID 89 (A): CA 55.282 55.282 54.567 0.715 RESID 89 (A): CB 18.128 18.128 18.602 -0.474 RESID 89 (A): H 8.388 8.388 7.710 0.678 RESID 90 (T): N 115.279 115.279 112.337 2.942 RESID 90 (T): HA 4.146 4.146 4.329 -0.183 RESID 90 (T): C 175.118 175.118 176.388 -1.270 RESID 90 (T): CA 66.607 66.607 65.418 1.189 RESID 90 (T): CB 68.971 68.971 69.161 -0.190 RESID 90 (T): H 7.640 7.640 7.698 -0.058 RESID 91 (A): N 124.784 124.784 123.334 1.450 RESID 91 (A): HA 3.769 3.769 4.018 -0.249 RESID 91 (A): C 178.546 178.546 178.671 -0.125 RESID 91 (A): CA 55.552 55.552 54.623 0.929 RESID 91 (A): CB 19.253 19.253 17.970 1.283 RESID 91 (A): H 9.095 9.095 7.965 1.130 RESID 92 (D): N 118.310 118.310 119.711 -1.401 RESID 92 (D): HA 4.417 4.417 4.128 0.289 RESID 92 (D): C 179.053 179.053 177.902 1.151 RESID 92 (D): CA 57.642 57.642 57.594 0.048 RESID 92 (D): CB 40.429 40.429 40.541 -0.112 RESID 92 (D): H 8.898 8.898 7.520 1.378 RESID 93 (A): N 122.980 122.980 121.105 1.875 RESID 93 (A): HA 4.274 4.274 3.970 0.304 RESID 93 (A): C 180.933 180.933 179.125 1.808 RESID 93 (A): CA 55.575 55.575 55.005 0.570 RESID 93 (A): CB 18.176 18.176 18.521 -0.345 RESID 93 (A): H 7.424 7.424 7.333 0.091 RESID 94 (V): N 123.968 123.968 118.266 5.702 RESID 94 (V): HA 2.944 2.944 3.644 -0.700 RESID 94 (V): C 178.269 178.269 178.014 0.255 RESID 94 (V): CA 66.399 66.399 66.421 -0.021 RESID 94 (V): CB 30.703 30.703 31.505 -0.802 RESID 94 (V): H 8.808 8.808 7.219 1.589 RESID 95 (G): N 108.282 108.282 106.187 2.095 RESID 95 (G): C 176.440 176.440 175.894 0.546 RESID 95 (G): CA 47.919 47.919 47.004 0.915 RESID 95 (G): H 9.355 9.355 8.174 1.181 RESID 96 (R): N 120.852 120.852 121.241 -0.389 RESID 96 (R): HA 4.203 4.203 4.080 0.123 RESID 96 (R): C 179.101 179.101 178.068 1.033 RESID 96 (R): CA 59.210 59.210 59.274 -0.064 RESID 96 (R): CB 30.534 30.534 30.386 0.148 RESID 96 (R): H 8.112 8.112 7.926 0.186 RESID 97 (T): N 117.170 117.170 114.552 2.618 RESID 97 (T): HA 3.986 3.986 4.084 -0.098 RESID 97 (T): C 175.451 175.451 175.944 -0.493 RESID 97 (T): CA 66.867 66.867 64.878 1.989 RESID 97 (T): CB 68.205 68.205 68.836 -0.631 RESID 97 (T): H 7.854 7.854 7.503 0.351 RESID 98 (L): N 115.294 115.294 120.854 -5.560 RESID 98 (L): HA 4.305 4.305 4.409 -0.104 RESID 98 (L): C 177.537 177.537 177.127 0.410 RESID 98 (L): CA 54.583 54.583 55.045 -0.462 RESID 98 (L): CB 43.373 43.373 42.754 0.619 RESID 98 (L): H 7.855 7.855 7.918 -0.063 RESID 99 (G): N 111.931 111.931 107.566 4.365 RESID 99 (G): C 173.997 173.997 174.191 -0.194 RESID 99 (G): CA 46.993 46.993 45.310 1.683 RESID 99 (G): H 8.101 8.101 7.564 0.537 RESID 100 (A): N 121.739 121.739 121.192 0.547 RESID 100 (A): HA 4.737 4.737 4.576 0.161 RESID 100 (A): C 175.351 175.351 175.663 -0.312 RESID 100 (A): CA 50.406 50.406 50.480 -0.074 RESID 100 (A): CB 23.959 23.959 21.663 2.296 RESID 100 (A): H 8.033 8.033 7.453 0.580 RESID 101 (A): N 122.895 122.895 123.010 -0.115 RESID 101 (A): HA 4.209 4.209 4.536 -0.327 RESID 101 (A): C 175.179 175.179 176.162 -0.983 RESID 101 (A): CA 52.737 52.737 52.633 0.104 RESID 101 (A): CB 19.814 19.814 19.533 0.281 RESID 101 (A): H 7.782 7.782 8.457 -0.675 RESID 102 (V): N 120.035 120.035 119.478 0.557 RESID 102 (V): HA 5.054 5.054 5.066 -0.012 RESID 102 (V): C 176.587 176.587 174.861 1.726 RESID 102 (V): CA 60.988 60.988 60.029 0.959 RESID 102 (V): CB 33.725 33.725 33.455 0.270 RESID 102 (V): H 7.872 7.872 8.231 -0.359 RESID 103 (E): N 126.469 126.469 125.715 0.754 RESID 103 (E): HA 4.879 4.879 4.541 0.338 RESID 103 (E): C 174.343 174.343 174.317 0.026 RESID 103 (E): CA 54.351 54.351 54.566 -0.215 RESID 103 (E): CB 35.595 35.595 33.764 1.831 RESID 103 (E): H 9.215 9.215 8.835 0.380 RESID 104 (L): N 123.109 123.109 122.683 0.426 RESID 104 (L): HA 3.591 3.591 3.567 0.024 RESID 104 (L): C 178.379 178.379 177.649 0.730 RESID 104 (L): CA 54.920 54.920 55.340 -0.420 RESID 104 (L): CB 42.910 42.910 42.713 0.197 RESID 104 (L): H 8.273 8.273 8.287 -0.014 RESID 105 (R): N 119.790 119.790 117.600 2.190 RESID 105 (R): HA 4.261 4.261 3.700 0.561 RESID 105 (R): C 177.043 177.043 175.567 1.476 RESID 105 (R): CA 59.310 59.310 57.039 2.271 RESID 105 (R): CB 32.077 32.077 29.547 2.530 RESID 105 (R): H 8.300 8.300 8.169 0.131 RESID 106 (L): N 122.431 122.431 114.724 7.707 RESID 106 (L): HA 4.398 4.398 4.016 0.382 RESID 106 (L): CA 54.701 54.701 54.472 0.229 RESID 106 (L): CB 42.469 42.469 41.080 1.389 RESID 106 (L): H 8.026 8.026 7.577 0.449 RESID 107 (P): HA 4.239 4.239 4.410 -0.171 RESID 107 (P): C 179.627 179.627 177.934 1.693 RESID 107 (P): CA 65.898 65.898 64.751 1.147 RESID 107 (P): CB 31.519 31.519 31.903 -0.384 RESID 108 (E): N 116.744 116.744 117.868 -1.124 RESID 108 (E): HA 4.098 4.098 4.244 -0.146 RESID 108 (E): C 176.957 176.957 178.015 -1.058 RESID 108 (E): CA 59.584 59.584 58.609 0.975 RESID 108 (E): CB 29.157 29.157 28.332 0.825 RESID 108 (E): H 9.605 9.605 8.996 0.609 RESID 109 (L): N 116.575 116.575 116.118 0.457 RESID 109 (L): HA 4.530 4.530 4.617 -0.087 RESID 109 (L): C 177.894 177.894 177.907 -0.013 RESID 109 (L): CA 53.489 53.489 55.342 -1.853 RESID 109 (L): CB 42.241 42.241 40.858 1.383 RESID 109 (L): H 7.630 7.630 7.532 0.098 RESID 110 (S): N 117.031 117.031 114.310 2.721 RESID 110 (S): HA 3.943 3.943 4.241 -0.298 RESID 110 (S): C 174.273 174.273 175.620 -1.347 RESID 110 (S): CA 59.543 59.543 60.825 -1.282 RESID 110 (S): CB 63.609 63.609 63.386 0.223 RESID 110 (S): H 7.757 7.757 7.922 -0.165 RESID 111 (D): N 117.804 117.804 119.027 -1.223 RESID 111 (D): HA 4.582 4.582 4.765 -0.183 RESID 111 (D): C 176.760 176.760 175.523 1.237 RESID 111 (D): CA 53.976 53.976 54.518 -0.542 RESID 111 (D): CB 40.183 40.183 42.215 -2.032 RESID 111 (D): H 8.315 8.315 7.634 0.681 RESID 112 (Q): N 119.300 119.300 120.685 -1.385 RESID 112 (Q): HA 4.300 4.300 4.678 -0.378 RESID 112 (Q): CA 55.014 55.014 52.374 2.640 RESID 112 (Q): CB 26.568 26.568 29.741 -3.173 RESID 112 (Q): H 7.212 7.212 7.559 -0.347 RESID 114 (P): HA 4.527 4.527 4.440 0.087 RESID 114 (P): C 175.464 175.464 176.561 -1.097 RESID 114 (P): CA 64.069 64.069 63.076 0.993 RESID 114 (P): CB 32.447 32.447 32.742 -0.295 RESID 115 (G): N 113.817 113.817 106.001 7.816 RESID 115 (G): C 173.552 173.552 173.118 0.434 RESID 115 (G): CA 43.953 43.953 44.817 -0.864 RESID 115 (G): H 8.443 8.443 7.877 0.566 RESID 116 (V): N 122.049 122.049 123.143 -1.094 RESID 116 (V): HA 4.131 4.131 4.316 -0.185 RESID 116 (V): C 174.533 174.533 176.097 -1.564 RESID 116 (V): CA 63.916 63.916 64.191 -0.275 RESID 116 (V): CB 32.342 32.342 31.284 1.058 RESID 116 (V): H 8.957 8.957 8.040 0.917 RESID 117 (I): N 126.102 126.102 124.167 1.935 RESID 117 (I): HA 4.939 4.939 5.215 -0.276 RESID 117 (I): C 174.181 174.181 175.542 -1.361 RESID 117 (I): CA 60.069 60.069 58.957 1.112 RESID 117 (I): CB 42.368 42.368 38.941 3.427 RESID 117 (I): H 7.863 7.863 8.831 -0.968 RESID 118 (V): N 127.665 127.665 129.073 -1.408 RESID 118 (V): HA 4.924 4.924 4.373 0.551 RESID 118 (V): C 175.224 175.224 175.450 -0.226 RESID 118 (V): CA 60.580 60.580 61.913 -1.333 RESID 118 (V): CB 33.945 33.945 31.573 2.372 RESID 118 (V): H 9.348 9.348 8.774 0.574 RESID 119 (V): N 121.828 121.828 129.942 -8.114 RESID 119 (V): HA 5.563 5.563 4.769 0.794 RESID 119 (V): C 174.425 174.425 175.109 -0.684 RESID 119 (V): CA 58.691 58.691 61.161 -2.470 RESID 119 (V): CB 32.886 32.886 31.488 1.399 RESID 119 (V): H 9.096 9.096 8.766 0.330 RESID 120 (V): N 120.260 120.260 128.792 -8.532 RESID 120 (V): HA 4.818 4.818 4.546 0.272 RESID 120 (V): C 175.649 175.649 175.188 0.461 RESID 120 (V): CA 60.631 60.631 60.488 0.143 RESID 120 (V): CB 34.550 34.550 33.203 1.347 RESID 120 (V): H 8.809 8.809 8.810 -0.001 RESID 121 (T): N 114.564 114.564 117.518 -2.954 RESID 121 (T): HA 4.428 4.428 4.565 -0.137 RESID 121 (T): C 173.833 173.833 173.720 0.113 RESID 121 (T): CA 60.834 60.834 60.893 -0.059 RESID 121 (T): CB 69.413 69.413 70.494 -1.081 RESID 121 (T): H 7.859 7.859 8.568 -0.709 N HA C CA CB H RESID 7 (E): 1.308 0.499 -0.843 -0.415 0.320 0.151 RESID 8 (D): -1.138 0.278 0.065 -0.514 0.291 0.079 RESID 9 (D): 2.187 0.313 ----- 0.123 0.274 -0.108 RESID 11 (S): ----- ----- 1.408 0.873 -0.957 ----- RESID 12 (A): -3.146 -0.365 1.909 0.641 -1.044 -0.367 RESID 13 (I): -2.606 -0.511 ----- 0.492 -1.801 -1.121 RESID 14 (S): -3.526 ----- ----- ----- ----- -0.263 RESID 21 (A): ----- -0.180 1.377 -0.612 -0.497 ----- RESID 22 (A): -1.354 0.120 ----- -0.756 -0.912 -0.149 RESID 28 (V): ----- -0.292 1.462 -0.380 -0.214 ----- RESID 29 (K): -1.601 0.022 ----- 0.396 -0.703 -0.076 RESID 30 (P): ----- 0.003 0.351 -0.434 0.287 ----- RESID 31 (A): -0.384 -0.050 1.269 -0.379 -0.880 0.150 RESID 32 (A): -0.140 0.221 ----- -1.399 -1.480 -0.168 RESID 33 (P): ----- -0.128 0.931 0.154 -0.348 ----- RESID 34 (R): -3.534 0.074 0.846 0.797 0.234 0.299 RESID 35 (A): 5.467 -0.005 0.675 0.961 -0.835 0.274 RESID 36 (E): -0.648 -0.266 -0.821 0.511 1.379 -0.230 RESID 37 (V): -4.879 0.399 -0.331 -0.507 1.132 0.005 RESID 38 (R): -0.640 -0.313 0.340 1.476 1.279 -0.477 RESID 39 (V): -3.051 0.460 -0.554 -0.644 0.999 -0.344 RESID 40 (Y): -3.689 -0.067 0.049 0.331 0.909 0.379 RESID 41 (N): -0.856 -0.078 0.812 -0.362 1.468 0.527 RESID 42 (I): -5.923 1.244 0.217 -1.996 -0.530 0.371 RESID 43 (S): 5.437 0.139 ----- 0.692 1.948 0.606 RESID 44 (G): ----- ----- 1.768 0.255 ----- ----- RESID 45 (T): 1.411 -0.164 ----- 0.702 -1.177 0.103 RESID 47 (G): ----- ----- 0.665 -0.065 ----- ----- RESID 48 (A): -1.338 -0.100 ----- 1.389 0.356 -0.260 RESID 49 (A): ----- 0.050 -0.642 0.098 -0.122 ----- RESID 50 (A): 2.408 0.031 0.566 1.376 -0.502 -0.116 RESID 51 (R): -1.370 0.078 1.690 1.189 0.808 0.048 RESID 52 (T): 4.189 0.131 -0.329 2.411 2.575 0.164 RESID 53 (A): -0.186 -0.021 -0.337 1.256 0.573 0.895 RESID 54 (D): 0.592 0.079 1.290 0.913 -0.764 0.398 RESID 55 (R): 1.405 -0.001 0.780 1.050 0.558 0.089 RESID 56 (L): -1.474 0.536 0.889 -0.100 0.408 0.308 RESID 57 (K): 1.869 0.472 2.184 0.922 0.521 1.176 RESID 58 (A): 1.769 -0.064 -0.137 0.906 -0.602 0.437 RESID 59 (A): -0.777 0.119 -0.393 -0.284 -0.014 -0.136 RESID 60 (G): -0.133 ----- 0.301 0.160 ----- 0.056 RESID 61 (F): -0.623 -0.274 -1.827 1.424 -0.612 -0.334 RESID 62 (T): 3.732 0.103 -1.794 3.589 -6.805 1.086 RESID 63 (V): 6.044 0.339 3.135 -1.426 -0.576 0.750 RESID 64 (T): -0.278 -0.787 ----- 2.270 0.092 0.376 RESID 65 (D): ----- -0.706 -0.574 2.013 -0.231 ----- RESID 66 (V): 0.492 -0.261 1.909 0.665 -0.747 -0.422 RESID 67 (G): -1.052 ----- ----- 0.091 ----- -0.535 RESID 68 (N): ----- ----- -0.174 0.765 -1.382 ----- RESID 69 (L): 0.778 -0.059 -0.741 -0.274 0.966 -0.018 RESID 70 (S): -4.933 ----- -1.227 -0.638 -0.679 -0.075 RESID 71 (L): 0.214 0.519 ----- -2.616 2.878 -0.385 RESID 72 (P): ----- -0.198 0.260 1.002 -0.115 ----- RESID 73 (D): -2.854 0.038 0.520 0.464 -0.556 -0.120 RESID 74 (V): 1.381 -0.218 0.900 2.170 -0.509 -0.064 RESID 75 (A): 0.540 -0.116 0.382 0.750 1.172 -0.034 RESID 76 (A): -0.520 0.134 -0.931 -0.415 1.157 -0.058 RESID 77 (T): 2.530 0.175 -0.046 1.225 1.727 -0.094 RESID 78 (T): -0.680 -0.534 8.915 1.087 0.003 -0.477 RESID 79 (V): 2.050 0.328 -0.508 -1.960 0.868 -0.373 RESID 80 (Y): -7.440 1.157 2.665 0.906 1.999 1.061 RESID 81 (Y): -6.203 0.297 -0.639 -0.028 1.570 0.200 RESID 82 (T): -5.629 0.386 -0.119 0.036 1.670 -0.463 RESID 83 (E): -0.719 -0.098 0.250 1.278 -1.854 0.336 RESID 84 (V): 1.504 0.037 0.842 -0.583 0.888 -0.030 RESID 85 (E): 4.711 -0.021 ----- 2.003 1.788 -0.369 RESID 86 (G): ----- ----- 0.906 0.665 ----- ----- RESID 87 (E): 1.313 0.050 0.009 2.175 0.327 0.132 RESID 88 (R): 4.409 -0.290 -0.570 0.756 -0.536 0.740 RESID 89 (A): -2.096 -0.069 2.858 0.715 -0.474 0.678 RESID 90 (T): 2.942 -0.183 -1.270 1.189 -0.190 -0.058 RESID 91 (A): 1.450 -0.249 -0.125 0.929 1.283 1.130 RESID 92 (D): -1.401 0.289 1.151 0.048 -0.112 1.378 RESID 93 (A): 1.875 0.304 1.808 0.570 -0.345 0.091 RESID 94 (V): 5.702 -0.700 0.255 -0.021 -0.802 1.589 RESID 95 (G): 2.095 ----- 0.546 0.915 ----- 1.181 RESID 96 (R): -0.389 0.123 1.033 -0.064 0.148 0.186 RESID 97 (T): 2.618 -0.098 -0.493 1.989 -0.631 0.351 RESID 98 (L): -5.560 -0.104 0.410 -0.462 0.619 -0.063 RESID 99 (G): 4.365 ----- -0.194 1.683 ----- 0.537 RESID 100 (A): 0.547 0.161 -0.312 -0.074 2.296 0.580 RESID 101 (A): -0.115 -0.327 -0.983 0.104 0.281 -0.675 RESID 102 (V): 0.557 -0.012 1.726 0.959 0.270 -0.359 RESID 103 (E): 0.754 0.338 0.026 -0.215 1.831 0.380 RESID 104 (L): 0.426 0.024 0.730 -0.420 0.197 -0.014 RESID 105 (R): 2.190 0.561 1.476 2.271 2.530 0.131 RESID 106 (L): 7.707 0.382 ----- 0.229 1.389 0.449 RESID 107 (P): ----- -0.171 1.693 1.147 -0.384 ----- RESID 108 (E): -1.124 -0.146 -1.058 0.975 0.825 0.609 RESID 109 (L): 0.457 -0.087 -0.013 -1.853 1.383 0.098 RESID 110 (S): 2.721 -0.298 -1.347 -1.282 0.223 -0.165 RESID 111 (D): -1.223 -0.183 1.237 -0.542 -2.032 0.681 RESID 112 (Q): -1.385 -0.378 ----- 2.640 -3.173 -0.347 RESID 114 (P): ----- 0.087 -1.097 0.993 -0.295 ----- RESID 115 (G): 7.816 ----- 0.434 -0.864 ----- 0.566 RESID 116 (V): -1.094 -0.185 -1.564 -0.275 1.058 0.917 RESID 117 (I): 1.935 -0.276 -1.361 1.112 3.427 -0.968 RESID 118 (V): -1.408 0.551 -0.226 -1.333 2.372 0.574 RESID 119 (V): -8.114 0.794 -0.684 -2.470 1.399 0.330 RESID 120 (V): -8.532 0.272 0.461 0.143 1.347 -0.001 RESID 121 (T): -2.954 -0.137 0.113 -0.059 -1.081 -0.709 DATA CS_STAT_INFO N RMS: 3.245 ppm Count: 87 Average Difference: 0.055 +/- 3.263 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 101 Average Difference: -0.059 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.448 ppm Count: 87 Average Difference: -0.399 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.156 ppm Count: 101 Average Difference: -0.370 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 93 Average Difference: -0.207 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 87 Average Difference: -0.145 +/- 0.512 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.632 0.033 RESID 6 (S): CA 58.745 58.745 57.723 1.022 RESID 6 (S): CB 63.870 63.870 63.326 0.544 RESID 7 (E): N 122.278 122.278 121.052 1.226 RESID 7 (E): HA 4.728 4.728 4.331 0.397 RESID 7 (E): C 176.279 176.279 176.670 -0.391 RESID 7 (E): CA 56.894 56.894 56.912 -0.018 RESID 7 (E): CB 30.209 30.209 29.954 0.255 RESID 7 (E): H 8.475 8.475 8.656 -0.181 RESID 8 (D): N 120.753 120.753 120.588 0.165 RESID 8 (D): HA 4.709 4.709 4.437 0.272 RESID 8 (D): C 176.070 176.070 175.927 0.143 RESID 8 (D): CA 54.366 54.366 55.344 -0.978 RESID 8 (D): CB 41.459 41.459 41.126 0.333 RESID 8 (D): H 8.206 8.206 8.018 0.188 RESID 9 (D): N 121.430 121.430 117.028 4.402 RESID 9 (D): HA 4.703 4.703 4.346 0.357 RESID 9 (D): CA 54.444 54.444 54.988 -0.544 RESID 9 (D): CB 41.220 41.220 40.716 0.504 RESID 9 (D): H 8.256 8.256 8.397 -0.141 RESID 11 (S): C 174.517 174.517 172.588 1.929 RESID 11 (S): CA 59.364 59.364 58.586 0.778 RESID 11 (S): CB 63.989 63.989 63.983 0.006 RESID 12 (A): N 125.500 125.500 127.864 -2.364 RESID 12 (A): HA 4.356 4.356 5.058 -0.702 RESID 12 (A): C 177.811 177.811 175.989 1.822 RESID 12 (A): CA 52.815 52.815 51.398 1.417 RESID 12 (A): CB 19.204 19.204 19.823 -0.619 RESID 12 (A): H 8.087 8.087 8.705 -0.618 RESID 13 (I): N 119.045 119.045 119.453 -0.408 RESID 13 (I): HA 4.193 4.193 4.552 -0.359 RESID 13 (I): CA 61.163 61.163 60.493 0.670 RESID 13 (I): CB 38.721 38.721 39.467 -0.746 RESID 13 (I): H 7.938 7.938 8.296 -0.358 RESID 14 (S): N 119.662 119.662 116.102 3.560 RESID 14 (S): H 8.339 8.339 8.813 -0.474 RESID 21 (A): HA 4.286 4.286 5.142 -0.856 RESID 21 (A): C 177.013 177.013 175.393 1.620 RESID 21 (A): CA 51.585 51.585 51.177 0.408 RESID 21 (A): CB 19.339 19.339 20.852 -1.513 RESID 22 (A): N 124.579 124.579 124.044 0.535 RESID 22 (A): HA 4.725 4.725 4.619 0.106 RESID 22 (A): CA 50.310 50.310 50.693 -0.383 RESID 22 (A): CB 18.232 18.232 19.379 -1.147 RESID 22 (A): H 8.182 8.182 8.310 -0.128 RESID 28 (V): HA 4.135 4.135 4.472 -0.337 RESID 28 (V): C 175.779 175.779 175.311 0.468 RESID 28 (V): CA 62.167 62.167 61.651 0.515 RESID 28 (V): CB 32.681 32.681 32.988 -0.307 RESID 29 (K): N 126.858 126.858 125.240 1.618 RESID 29 (K): HA 4.712 4.712 4.696 0.016 RESID 29 (K): CA 54.135 54.135 54.476 -0.341 RESID 29 (K): CB 32.646 32.646 32.515 0.131 RESID 29 (K): H 8.346 8.346 8.419 -0.073 RESID 30 (P): HA 4.402 4.402 4.394 0.008 RESID 30 (P): C 176.435 176.435 176.107 0.328 RESID 30 (P): CA 62.776 62.776 62.613 0.163 RESID 30 (P): CB 32.154 32.154 32.176 -0.022 RESID 31 (A): N 124.680 124.680 123.633 1.047 RESID 31 (A): HA 4.347 4.347 4.228 0.119 RESID 31 (A): C 176.860 176.860 176.843 0.017 RESID 31 (A): CA 52.316 52.316 52.104 0.212 RESID 31 (A): CB 19.398 19.398 19.270 0.128 RESID 31 (A): H 8.324 8.324 8.212 0.112 RESID 32 (A): N 125.011 125.011 122.850 2.161 RESID 32 (A): HA 4.736 4.736 4.991 -0.255 RESID 32 (A): CA 50.487 50.487 50.458 0.029 RESID 32 (A): CB 18.203 18.203 18.540 -0.337 RESID 32 (A): H 8.246 8.246 8.783 -0.537 RESID 33 (P): HA 4.466 4.466 4.529 -0.063 RESID 33 (P): C 176.834 176.834 175.859 0.975 RESID 33 (P): CA 62.825 62.825 62.767 0.058 RESID 33 (P): CB 31.995 31.995 32.340 -0.345 RESID 34 (R): N 121.170 121.170 117.185 3.985 RESID 34 (R): HA 4.386 4.386 4.567 -0.181 RESID 34 (R): C 175.853 175.853 174.796 1.057 RESID 34 (R): CA 55.912 55.912 55.003 0.909 RESID 34 (R): CB 31.672 31.672 31.691 -0.019 RESID 34 (R): H 8.349 8.349 8.320 0.029 RESID 35 (A): N 124.878 124.878 124.502 0.376 RESID 35 (A): HA 4.612 4.612 4.324 0.288 RESID 35 (A): C 176.170 176.170 176.302 -0.132 RESID 35 (A): CA 51.566 51.566 51.297 0.269 RESID 35 (A): CB 20.722 20.722 19.920 0.802 RESID 35 (A): H 8.008 8.008 8.475 -0.467 RESID 36 (E): N 119.776 119.776 120.169 -0.393 RESID 36 (E): HA 4.431 4.431 4.611 -0.180 RESID 36 (E): C 174.618 174.618 174.789 -0.171 RESID 36 (E): CA 56.472 56.472 55.892 0.580 RESID 36 (E): CB 31.124 31.124 31.187 -0.063 RESID 36 (E): H 8.495 8.495 8.506 -0.011 RESID 37 (V): N 119.808 119.808 125.245 -5.437 RESID 37 (V): HA 4.902 4.902 5.276 -0.374 RESID 37 (V): C 174.285 174.285 175.031 -0.746 RESID 37 (V): CA 60.639 60.639 60.081 0.558 RESID 37 (V): CB 34.612 34.612 35.088 -0.476 RESID 37 (V): H 8.494 8.494 8.871 -0.377 RESID 38 (R): N 124.534 124.534 125.046 -0.512 RESID 38 (R): HA 4.926 4.926 5.205 -0.279 RESID 38 (R): C 174.239 174.239 173.894 0.345 RESID 38 (R): CA 55.092 55.092 55.678 -0.586 RESID 38 (R): CB 34.190 34.190 35.017 -0.827 RESID 38 (R): H 8.652 8.652 9.158 -0.506 RESID 39 (V): N 121.231 121.231 124.855 -3.624 RESID 39 (V): HA 4.798 4.798 4.964 -0.166 RESID 39 (V): C 173.357 173.357 174.305 -0.948 RESID 39 (V): CA 60.638 60.638 60.991 -0.353 RESID 39 (V): CB 34.294 34.294 33.767 0.527 RESID 39 (V): H 7.934 7.934 8.861 -0.927 RESID 40 (Y): N 122.262 122.262 123.382 -1.120 RESID 40 (Y): HA 5.154 5.154 5.312 -0.158 RESID 40 (Y): C 175.124 175.124 173.624 1.500 RESID 40 (Y): CA 55.540 55.540 54.624 0.916 RESID 40 (Y): CB 42.223 42.223 40.945 1.278 RESID 40 (Y): H 9.343 9.343 8.867 0.476 RESID 41 (N): N 121.684 121.684 119.616 2.068 RESID 41 (N): HA 5.032 5.032 5.026 0.006 RESID 41 (N): C 176.301 176.301 175.510 0.791 RESID 41 (N): CA 52.635 52.635 54.414 -1.780 RESID 41 (N): CB 39.836 39.836 39.632 0.204 RESID 41 (N): H 9.287 9.287 8.510 0.777 RESID 42 (I): N 119.462 119.462 123.409 -3.947 RESID 42 (I): HA 5.450 5.450 4.555 0.895 RESID 42 (I): C 176.450 176.450 176.515 -0.065 RESID 42 (I): CA 60.513 60.513 62.274 -1.761 RESID 42 (I): CB 38.597 38.597 38.952 -0.355 RESID 42 (I): H 8.541 8.541 8.479 0.062 RESID 43 (S): N 118.212 118.212 114.259 3.953 RESID 43 (S): HA 4.729 4.729 4.618 0.111 RESID 43 (S): CA 58.598 58.598 58.735 -0.137 RESID 43 (S): CB 66.262 66.262 64.441 1.821 RESID 43 (S): H 8.142 8.142 8.176 -0.034 RESID 44 (G): C 174.414 174.414 174.487 -0.073 RESID 44 (G): CA 45.379 45.379 45.602 -0.223 RESID 45 (T): N 116.371 116.371 115.049 1.322 RESID 45 (T): HA 4.384 4.384 4.293 0.091 RESID 45 (T): CA 61.814 61.814 62.769 -0.955 RESID 45 (T): CB 69.787 69.787 70.518 -0.731 RESID 45 (T): H 8.298 8.298 8.006 0.292 RESID 47 (G): C 175.691 175.691 174.795 0.896 RESID 47 (G): CA 46.191 46.191 45.726 0.465 RESID 48 (A): N 121.957 121.957 123.629 -1.672 RESID 48 (A): HA 4.029 4.029 3.986 0.043 RESID 48 (A): CA 55.402 55.402 54.684 0.718 RESID 48 (A): CB 18.492 18.492 18.190 0.302 RESID 48 (A): H 7.511 7.511 8.016 -0.505 RESID 49 (A): HA 3.984 3.984 3.995 -0.011 RESID 49 (A): C 178.073 178.073 179.258 -1.185 RESID 49 (A): CA 54.861 54.861 54.886 -0.025 RESID 49 (A): CB 18.689 18.689 18.135 0.554 RESID 50 (A): N 122.654 122.654 120.690 1.964 RESID 50 (A): HA 3.989 3.989 3.972 0.017 RESID 50 (A): C 179.642 179.642 179.353 0.289 RESID 50 (A): CA 55.851 55.851 54.424 1.427 RESID 50 (A): CB 17.788 17.788 18.094 -0.306 RESID 50 (A): H 7.965 7.965 7.715 0.250 RESID 51 (R): N 116.659 116.659 118.757 -2.098 RESID 51 (R): HA 4.191 4.191 4.076 0.115 RESID 51 (R): C 179.931 179.931 178.294 1.637 RESID 51 (R): CA 59.512 59.512 59.352 0.160 RESID 51 (R): CB 30.463 30.463 30.310 0.153 RESID 51 (R): H 7.982 7.982 7.944 0.038 RESID 52 (T): N 117.745 117.745 113.077 4.668 RESID 52 (T): HA 4.162 4.162 4.187 -0.025 RESID 52 (T): C 175.626 175.626 175.997 -0.371 RESID 52 (T): CA 68.565 68.565 64.868 3.697 RESID 52 (T): CB 70.787 70.787 68.667 2.120 RESID 52 (T): H 7.661 7.661 7.688 -0.027 RESID 53 (A): N 123.939 123.939 122.494 1.445 RESID 53 (A): HA 3.886 3.886 4.096 -0.210 RESID 53 (A): C 179.013 179.013 178.343 0.670 RESID 53 (A): CA 56.197 56.197 54.525 1.672 RESID 53 (A): CB 18.717 18.717 18.354 0.363 RESID 53 (A): H 8.805 8.805 7.726 1.079 RESID 54 (D): N 118.351 118.351 118.850 -0.499 RESID 54 (D): HA 4.432 4.432 4.350 0.082 RESID 54 (D): C 179.376 179.376 178.501 0.875 RESID 54 (D): CA 58.007 58.007 57.184 0.823 RESID 54 (D): CB 40.242 40.242 41.078 -0.836 RESID 54 (D): H 8.327 8.327 7.498 0.829 RESID 55 (R): N 121.120 121.120 119.193 1.927 RESID 55 (R): HA 4.175 4.175 4.092 0.083 RESID 55 (R): C 179.550 179.550 178.790 0.760 RESID 55 (R): CA 59.285 59.285 58.307 0.978 RESID 55 (R): CB 30.320 30.320 29.745 0.575 RESID 55 (R): H 7.723 7.723 7.587 0.136 RESID 56 (L): N 118.659 118.659 120.678 -2.019 RESID 56 (L): HA 4.332 4.332 4.131 0.201 RESID 56 (L): C 179.305 179.305 177.720 1.585 RESID 56 (L): CA 57.437 57.437 58.111 -0.674 RESID 56 (L): CB 41.287 41.287 41.813 -0.526 RESID 56 (L): H 8.215 8.215 7.593 0.622 RESID 57 (K): N 122.713 122.713 117.461 5.252 RESID 57 (K): HA 4.513 4.513 3.827 0.686 RESID 57 (K): C 181.436 181.436 178.574 2.862 RESID 57 (K): CA 60.004 60.004 58.402 1.602 RESID 57 (K): CB 32.437 32.437 31.092 1.345 RESID 57 (K): H 8.914 8.914 7.741 1.173 RESID 58 (A): N 122.423 122.423 120.845 1.578 RESID 58 (A): HA 4.210 4.210 4.376 -0.166 RESID 58 (A): C 178.516 178.516 178.866 -0.350 RESID 58 (A): CA 55.069 55.069 53.784 1.285 RESID 58 (A): CB 17.909 17.909 18.339 -0.430 RESID 58 (A): H 8.026 8.026 7.597 0.429 RESID 59 (A): N 118.347 118.347 120.468 -2.121 RESID 59 (A): HA 4.486 4.486 4.395 0.091 RESID 59 (A): C 176.797 176.797 177.937 -1.140 RESID 59 (A): CA 51.758 51.758 52.519 -0.761 RESID 59 (A): CB 19.369 19.369 19.802 -0.433 RESID 59 (A): H 7.413 7.413 7.756 -0.343 RESID 60 (G): N 104.918 104.918 107.355 -2.437 RESID 60 (G): C 174.741 174.741 173.801 0.940 RESID 60 (G): CA 45.236 45.236 44.535 0.701 RESID 60 (G): H 7.694 7.694 7.780 -0.086 RESID 61 (F): N 118.862 118.862 117.960 0.902 RESID 61 (F): HA 4.495 4.495 4.553 -0.058 RESID 61 (F): C 175.204 175.204 174.923 0.281 RESID 61 (F): CA 58.483 58.483 56.981 1.502 RESID 61 (F): CB 39.163 39.163 38.826 0.337 RESID 61 (F): H 7.879 7.879 7.951 -0.072 RESID 62 (T): N 121.319 121.319 115.706 5.613 RESID 62 (T): HA 4.303 4.303 4.013 0.290 RESID 62 (T): C 173.073 173.073 173.285 -0.212 RESID 62 (T): CA 69.389 69.389 63.514 5.875 RESID 62 (T): CB 62.478 62.478 69.164 -6.686 RESID 62 (T): H 9.493 9.493 8.562 0.931 RESID 63 (V): N 128.406 128.406 119.871 8.535 RESID 63 (V): HA 4.660 4.660 4.562 0.098 RESID 63 (V): C 177.267 177.267 173.751 3.516 RESID 63 (V): CA 60.099 60.099 61.412 -1.313 RESID 63 (V): CB 32.572 32.572 34.835 -2.263 RESID 63 (V): H 8.293 8.293 7.793 0.500 RESID 64 (T): N 118.495 118.495 124.700 -6.205 RESID 64 (T): HA 4.350 4.350 5.138 -0.788 RESID 64 (T): CA 62.182 62.182 61.269 0.913 RESID 64 (T): CB 69.143 69.143 70.957 -1.814 RESID 64 (T): H 8.770 8.770 8.563 0.207 RESID 65 (D): HA 4.301 4.301 5.060 -0.759 RESID 65 (D): C 173.778 173.778 175.040 -1.262 RESID 65 (D): CA 54.287 54.287 53.931 0.356 RESID 65 (D): CB 44.018 44.018 42.894 1.124 RESID 66 (V): N 121.705 121.705 120.313 1.392 RESID 66 (V): HA 4.863 4.863 5.486 -0.623 RESID 66 (V): C 176.234 176.234 176.231 0.003 RESID 66 (V): CA 60.597 60.597 59.502 1.095 RESID 66 (V): CB 34.120 34.120 34.439 -0.319 RESID 66 (V): H 7.849 7.849 8.433 -0.584 RESID 67 (G): N 112.050 112.050 111.916 0.134 RESID 67 (G): CA 45.618 45.618 45.642 -0.024 RESID 67 (G): H 8.151 8.151 8.629 -0.478 RESID 68 (N): C 173.771 173.771 173.690 0.081 RESID 68 (N): CA 53.062 53.062 53.082 -0.020 RESID 68 (N): CB 39.832 39.832 40.612 -0.780 RESID 69 (L): N 121.003 121.003 123.434 -2.431 RESID 69 (L): HA 4.537 4.537 4.807 -0.270 RESID 69 (L): C 174.751 174.751 174.360 0.391 RESID 69 (L): CA 53.925 53.925 54.383 -0.458 RESID 69 (L): CB 47.313 47.313 46.147 1.166 RESID 69 (L): H 8.276 8.276 8.704 -0.428 RESID 70 (S): N 116.269 116.269 121.597 -5.328 RESID 70 (S): C 173.777 173.777 173.430 0.347 RESID 70 (S): CA 56.923 56.923 57.567 -0.644 RESID 70 (S): CB 63.219 63.219 62.551 0.668 RESID 70 (S): H 8.122 8.122 8.573 -0.451 RESID 71 (L): N 127.999 127.999 128.310 -0.311 RESID 71 (L): HA 4.756 4.756 4.800 -0.044 RESID 71 (L): CA 52.165 52.165 51.934 0.231 RESID 71 (L): CB 44.179 44.179 41.894 2.285 RESID 71 (L): H 8.293 8.293 8.026 0.267 RESID 72 (P): HA 4.360 4.360 4.388 -0.028 RESID 72 (P): C 176.922 176.922 176.908 0.014 RESID 72 (P): CA 64.244 64.244 64.371 -0.127 RESID 72 (P): CB 32.466 32.466 31.820 0.646 RESID 73 (D): N 115.106 115.106 116.923 -1.817 RESID 73 (D): HA 4.558 4.558 4.533 0.025 RESID 73 (D): C 175.809 175.809 176.205 -0.396 RESID 73 (D): CA 55.145 55.145 54.089 1.056 RESID 73 (D): CB 40.778 40.778 40.975 -0.197 RESID 73 (D): H 8.431 8.431 8.564 -0.133 RESID 74 (V): N 122.218 122.218 119.451 2.767 RESID 74 (V): HA 3.966 3.966 4.301 -0.335 RESID 74 (V): C 175.339 175.339 173.855 1.484 RESID 74 (V): CA 63.871 63.871 61.267 2.604 RESID 74 (V): CB 32.075 32.075 34.209 -2.134 RESID 74 (V): H 7.468 7.468 7.552 -0.084 RESID 75 (A): N 128.630 128.630 126.713 1.917 RESID 75 (A): HA 4.425 4.425 4.512 -0.087 RESID 75 (A): C 176.404 176.404 175.721 0.683 RESID 75 (A): CA 52.427 52.427 52.177 0.250 RESID 75 (A): CB 20.471 20.471 19.116 1.355 RESID 75 (A): H 8.581 8.581 8.433 0.148 RESID 76 (A): N 120.481 120.481 121.664 -1.183 RESID 76 (A): HA 4.657 4.657 4.623 0.034 RESID 76 (A): C 175.925 175.925 175.798 0.127 RESID 76 (A): CA 50.995 50.995 51.319 -0.325 RESID 76 (A): CB 22.365 22.365 21.626 0.739 RESID 76 (A): H 7.438 7.438 7.621 -0.183 RESID 77 (T): N 121.464 121.464 117.461 4.003 RESID 77 (T): HA 4.734 4.734 4.640 0.094 RESID 77 (T): C 174.143 174.143 173.939 0.204 RESID 77 (T): CA 63.914 63.914 62.463 1.451 RESID 77 (T): CB 70.070 70.070 68.146 1.924 RESID 77 (T): H 8.390 8.390 8.317 0.073 RESID 78 (T): N 123.538 123.538 124.516 -0.978 RESID 78 (T): HA 4.644 4.644 4.636 0.008 RESID 78 (T): C 181.684 181.684 172.610 9.074 RESID 78 (T): CA 62.511 62.511 61.859 0.652 RESID 78 (T): CB 72.846 72.846 72.496 0.350 RESID 78 (T): H 8.355 8.355 8.606 -0.251 RESID 79 (V): N 126.455 126.455 126.291 0.164 RESID 79 (V): HA 4.596 4.596 4.176 0.420 RESID 79 (V): C 173.702 173.702 174.541 -0.839 RESID 79 (V): CA 60.385 60.385 62.206 -1.821 RESID 79 (V): CB 33.089 33.089 31.888 1.201 RESID 79 (V): H 8.685 8.685 8.599 0.086 RESID 80 (Y): N 123.574 123.574 127.995 -4.421 RESID 80 (Y): HA 6.400 6.400 5.208 1.192 RESID 80 (Y): C 176.410 176.410 175.418 0.992 RESID 80 (Y): CA 56.608 56.608 56.236 0.373 RESID 80 (Y): CB 42.567 42.567 40.193 2.374 RESID 80 (Y): H 9.702 9.702 8.824 0.878 RESID 81 (Y): N 117.754 117.754 117.929 -0.175 RESID 81 (Y): HA 5.474 5.474 5.107 0.367 RESID 81 (Y): C 173.237 173.237 173.740 -0.503 RESID 81 (Y): CA 55.498 55.498 55.755 -0.257 RESID 81 (Y): CB 42.249 42.249 40.766 1.483 RESID 81 (Y): H 8.221 8.221 8.285 -0.064 RESID 82 (T): N 111.056 111.056 115.859 -4.803 RESID 82 (T): HA 4.724 4.724 4.548 0.176 RESID 82 (T): C 174.521 174.521 174.494 0.027 RESID 82 (T): CA 60.896 60.896 61.256 -0.360 RESID 82 (T): CB 71.506 71.506 70.658 0.848 RESID 82 (T): H 8.245 8.245 8.331 -0.086 RESID 83 (E): N 117.058 117.058 118.928 -1.870 RESID 83 (E): HA 4.477 4.477 4.562 -0.085 RESID 83 (E): C 176.152 176.152 176.404 -0.252 RESID 83 (E): CA 57.179 57.179 55.745 1.434 RESID 83 (E): CB 28.714 28.714 29.923 -1.209 RESID 83 (E): H 8.772 8.772 8.583 0.189 RESID 84 (V): N 123.039 123.039 122.802 0.237 RESID 84 (V): HA 3.894 3.894 3.857 0.037 RESID 84 (V): C 177.170 177.170 176.641 0.529 RESID 84 (V): CA 63.678 63.678 64.455 -0.777 RESID 84 (V): CB 32.474 32.474 31.350 1.124 RESID 84 (V): H 7.818 7.818 7.649 0.169 RESID 85 (E): N 129.351 129.351 127.384 1.967 RESID 85 (E): HA 3.892 3.892 3.937 -0.045 RESID 85 (E): CA 59.005 59.005 58.091 0.914 RESID 85 (E): CB 29.523 29.523 29.086 0.437 RESID 85 (E): H 8.796 8.796 8.892 -0.096 RESID 86 (G): C 176.321 176.321 174.692 1.629 RESID 86 (G): CA 45.876 45.876 45.183 0.693 RESID 87 (E): N 121.773 121.773 122.213 -0.440 RESID 87 (E): HA 3.948 3.948 3.926 0.022 RESID 87 (E): C 178.276 178.276 177.879 0.397 RESID 87 (E): CA 61.762 61.762 59.553 2.209 RESID 87 (E): CB 30.096 30.096 29.834 0.262 RESID 87 (E): H 8.133 8.133 7.827 0.306 RESID 88 (R): N 121.466 121.466 117.386 4.080 RESID 88 (R): HA 3.362 3.362 3.702 -0.340 RESID 88 (R): C 177.229 177.229 177.695 -0.466 RESID 88 (R): CA 59.493 59.493 58.604 0.889 RESID 88 (R): CB 29.059 29.059 28.929 0.130 RESID 88 (R): H 9.132 9.132 8.393 0.739 RESID 89 (A): N 119.527 119.527 121.576 -2.049 RESID 89 (A): HA 4.183 4.183 4.088 0.095 RESID 89 (A): C 181.949 181.949 179.011 2.938 RESID 89 (A): CA 55.282 55.282 54.923 0.359 RESID 89 (A): CB 18.128 18.128 18.191 -0.063 RESID 89 (A): H 8.388 8.388 7.700 0.688 RESID 90 (T): N 115.279 115.279 112.427 2.852 RESID 90 (T): HA 4.146 4.146 4.006 0.140 RESID 90 (T): C 175.118 175.118 176.523 -1.405 RESID 90 (T): CA 66.607 66.607 65.340 1.267 RESID 90 (T): CB 68.971 68.971 68.807 0.164 RESID 90 (T): H 7.640 7.640 7.621 0.019 RESID 91 (A): N 124.784 124.784 123.999 0.785 RESID 91 (A): HA 3.769 3.769 3.953 -0.184 RESID 91 (A): C 178.546 178.546 179.006 -0.460 RESID 91 (A): CA 55.552 55.552 55.210 0.342 RESID 91 (A): CB 19.253 19.253 18.332 0.921 RESID 91 (A): H 9.095 9.095 7.759 1.336 RESID 92 (D): N 118.310 118.310 118.968 -0.658 RESID 92 (D): HA 4.417 4.417 4.218 0.199 RESID 92 (D): C 179.053 179.053 178.127 0.926 RESID 92 (D): CA 57.642 57.642 57.483 0.160 RESID 92 (D): CB 40.429 40.429 40.674 -0.245 RESID 92 (D): H 8.898 8.898 7.870 1.028 RESID 93 (A): N 122.980 122.980 122.249 0.731 RESID 93 (A): HA 4.274 4.274 4.004 0.270 RESID 93 (A): C 180.933 180.933 179.660 1.273 RESID 93 (A): CA 55.575 55.575 55.285 0.290 RESID 93 (A): CB 18.176 18.176 18.667 -0.491 RESID 93 (A): H 7.424 7.424 7.611 -0.187 RESID 94 (V): N 123.968 123.968 117.832 6.136 RESID 94 (V): HA 2.944 2.944 3.820 -0.876 RESID 94 (V): C 178.269 178.269 178.706 -0.437 RESID 94 (V): CA 66.399 66.399 65.662 0.737 RESID 94 (V): CB 30.703 30.703 30.889 -0.186 RESID 94 (V): H 8.808 8.808 7.922 0.886 RESID 95 (G): N 108.282 108.282 107.442 0.840 RESID 95 (G): C 176.440 176.440 175.606 0.834 RESID 95 (G): CA 47.919 47.919 46.948 0.971 RESID 95 (G): H 9.355 9.355 8.448 0.907 RESID 96 (R): N 120.852 120.852 121.184 -0.332 RESID 96 (R): HA 4.203 4.203 4.100 0.103 RESID 96 (R): C 179.101 179.101 178.419 0.682 RESID 96 (R): CA 59.210 59.210 59.078 0.132 RESID 96 (R): CB 30.534 30.534 30.454 0.080 RESID 96 (R): H 8.112 8.112 7.936 0.176 RESID 97 (T): N 117.170 117.170 114.996 2.174 RESID 97 (T): HA 3.986 3.986 4.043 -0.057 RESID 97 (T): C 175.451 175.451 175.906 -0.455 RESID 97 (T): CA 66.867 66.867 65.626 1.241 RESID 97 (T): CB 68.205 68.205 69.068 -0.863 RESID 97 (T): H 7.854 7.854 7.712 0.142 RESID 98 (L): N 115.294 115.294 119.546 -4.252 RESID 98 (L): HA 4.305 4.305 4.308 -0.003 RESID 98 (L): C 177.537 177.537 177.311 0.226 RESID 98 (L): CA 54.583 54.583 55.368 -0.785 RESID 98 (L): CB 43.373 43.373 42.879 0.494 RESID 98 (L): H 7.855 7.855 7.832 0.023 RESID 99 (G): N 111.931 111.931 107.377 4.554 RESID 99 (G): C 173.997 173.997 173.859 0.138 RESID 99 (G): CA 46.993 46.993 45.192 1.801 RESID 99 (G): H 8.101 8.101 7.704 0.397 RESID 100 (A): N 121.739 121.739 121.330 0.409 RESID 100 (A): HA 4.737 4.737 4.554 0.183 RESID 100 (A): C 175.351 175.351 175.942 -0.591 RESID 100 (A): CA 50.406 50.406 50.484 -0.078 RESID 100 (A): CB 23.959 23.959 21.388 2.571 RESID 100 (A): H 8.033 8.033 7.709 0.324 RESID 101 (A): N 122.895 122.895 123.547 -0.652 RESID 101 (A): HA 4.209 4.209 4.441 -0.232 RESID 101 (A): C 175.179 175.179 176.860 -1.681 RESID 101 (A): CA 52.737 52.737 52.020 0.717 RESID 101 (A): CB 19.814 19.814 19.228 0.586 RESID 101 (A): H 7.782 7.782 8.548 -0.766 RESID 102 (V): N 120.035 120.035 120.670 -0.635 RESID 102 (V): HA 5.054 5.054 4.980 0.074 RESID 102 (V): C 176.587 176.587 175.754 0.833 RESID 102 (V): CA 60.988 60.988 61.284 -0.296 RESID 102 (V): CB 33.725 33.725 32.291 1.434 RESID 102 (V): H 7.872 7.872 8.316 -0.444 RESID 103 (E): N 126.469 126.469 127.194 -0.725 RESID 103 (E): HA 4.879 4.879 4.629 0.250 RESID 103 (E): C 174.343 174.343 175.238 -0.895 RESID 103 (E): CA 54.351 54.351 53.855 0.496 RESID 103 (E): CB 35.595 35.595 33.009 2.586 RESID 103 (E): H 9.215 9.215 8.568 0.647 RESID 104 (L): N 123.109 123.109 119.759 3.350 RESID 104 (L): HA 3.591 3.591 3.865 -0.274 RESID 104 (L): C 178.379 178.379 178.681 -0.302 RESID 104 (L): CA 54.920 54.920 55.447 -0.527 RESID 104 (L): CB 42.910 42.910 42.097 0.813 RESID 104 (L): H 8.273 8.273 8.359 -0.086 RESID 105 (R): N 119.790 119.790 118.329 1.461 RESID 105 (R): HA 4.261 4.261 4.071 0.190 RESID 105 (R): C 177.043 177.043 176.432 0.611 RESID 105 (R): CA 59.310 59.310 57.599 1.712 RESID 105 (R): CB 32.077 32.077 30.085 1.992 RESID 105 (R): H 8.300 8.300 8.106 0.194 RESID 106 (L): N 122.431 122.431 114.878 7.553 RESID 106 (L): HA 4.398 4.398 4.095 0.303 RESID 106 (L): CA 54.701 54.701 54.546 0.155 RESID 106 (L): CB 42.469 42.469 40.999 1.470 RESID 106 (L): H 8.026 8.026 7.761 0.265 RESID 107 (P): HA 4.239 4.239 4.281 -0.042 RESID 107 (P): C 179.627 179.627 178.304 1.323 RESID 107 (P): CA 65.898 65.898 64.960 0.938 RESID 107 (P): CB 31.519 31.519 31.679 -0.160 RESID 108 (E): N 116.744 116.744 120.545 -3.801 RESID 108 (E): HA 4.098 4.098 4.045 0.053 RESID 108 (E): C 176.957 176.957 178.508 -1.551 RESID 108 (E): CA 59.584 59.584 58.946 0.638 RESID 108 (E): CB 29.157 29.157 28.300 0.857 RESID 108 (E): H 9.605 9.605 8.420 1.185 RESID 109 (L): N 116.575 116.575 117.628 -1.053 RESID 109 (L): HA 4.530 4.530 4.210 0.320 RESID 109 (L): C 177.894 177.894 177.532 0.362 RESID 109 (L): CA 53.489 53.489 55.104 -1.615 RESID 109 (L): CB 42.241 42.241 40.019 2.222 RESID 109 (L): H 7.630 7.630 7.534 0.096 RESID 110 (S): N 117.031 117.031 114.974 2.057 RESID 110 (S): HA 3.943 3.943 4.268 -0.325 RESID 110 (S): C 174.273 174.273 175.908 -1.635 RESID 110 (S): CA 59.543 59.543 60.931 -1.388 RESID 110 (S): CB 63.609 63.609 63.507 0.102 RESID 110 (S): H 7.757 7.757 7.539 0.218 RESID 111 (D): N 117.804 117.804 119.720 -1.916 RESID 111 (D): HA 4.582 4.582 4.670 -0.088 RESID 111 (D): C 176.760 176.760 176.545 0.215 RESID 111 (D): CA 53.976 53.976 55.462 -1.486 RESID 111 (D): CB 40.183 40.183 42.002 -1.819 RESID 111 (D): H 8.315 8.315 7.717 0.598 RESID 112 (Q): N 119.300 119.300 119.849 -0.549 RESID 112 (Q): HA 4.300 4.300 4.520 -0.220 RESID 112 (Q): CA 55.014 55.014 53.866 1.148 RESID 112 (Q): CB 26.568 26.568 28.335 -1.767 RESID 112 (Q): H 7.212 7.212 7.407 -0.195 RESID 114 (P): HA 4.527 4.527 4.341 0.186 RESID 114 (P): C 175.464 175.464 176.678 -1.214 RESID 114 (P): CA 64.069 64.069 62.769 1.300 RESID 114 (P): CB 32.447 32.447 32.471 -0.024 RESID 115 (G): N 113.817 113.817 108.957 4.860 RESID 115 (G): C 173.552 173.552 173.139 0.413 RESID 115 (G): CA 43.953 43.953 45.129 -1.176 RESID 115 (G): H 8.443 8.443 7.682 0.761 RESID 116 (V): N 122.049 122.049 122.814 -0.765 RESID 116 (V): HA 4.131 4.131 4.420 -0.289 RESID 116 (V): C 174.533 174.533 175.335 -0.802 RESID 116 (V): CA 63.916 63.916 63.655 0.261 RESID 116 (V): CB 32.342 32.342 31.950 0.393 RESID 116 (V): H 8.957 8.957 8.298 0.659 RESID 117 (I): N 126.102 126.102 125.079 1.023 RESID 117 (I): HA 4.939 4.939 5.437 -0.498 RESID 117 (I): C 174.181 174.181 174.724 -0.543 RESID 117 (I): CA 60.069 60.069 58.752 1.317 RESID 117 (I): CB 42.368 42.368 40.732 1.636 RESID 117 (I): H 7.863 7.863 8.661 -0.798 RESID 118 (V): N 127.665 127.665 128.126 -0.461 RESID 118 (V): HA 4.924 4.924 4.243 0.681 RESID 118 (V): C 175.224 175.224 174.715 0.509 RESID 118 (V): CA 60.580 60.580 61.597 -1.017 RESID 118 (V): CB 33.945 33.945 32.132 1.813 RESID 118 (V): H 9.348 9.348 8.863 0.485 RESID 119 (V): N 121.828 121.828 129.251 -7.423 RESID 119 (V): HA 5.563 5.563 4.286 1.277 RESID 119 (V): C 174.425 174.425 175.297 -0.872 RESID 119 (V): CA 58.691 58.691 60.950 -2.259 RESID 119 (V): CB 32.886 32.886 32.294 0.592 RESID 119 (V): H 9.096 9.096 8.523 0.573 RESID 120 (V): N 120.260 120.260 128.271 -8.011 RESID 120 (V): HA 4.818 4.818 4.269 0.549 RESID 120 (V): C 175.649 175.649 175.191 0.458 RESID 120 (V): CA 60.631 60.631 60.371 0.260 RESID 120 (V): CB 34.550 34.550 33.300 1.250 RESID 120 (V): H 8.809 8.809 8.378 0.431 RESID 121 (T): N 114.564 114.564 121.842 -7.278 RESID 121 (T): HA 4.428 4.428 4.126 0.302 RESID 121 (T): C 173.833 173.833 174.940 -1.107 RESID 121 (T): CA 60.834 60.834 63.472 -2.639 RESID 121 (T): CB 69.413 69.413 68.834 0.579 RESID 121 (T): H 7.859 7.859 8.494 -0.635 N HA C CA CB H RESID 7 (E): 1.226 0.397 -0.391 -0.018 0.255 -0.181 RESID 8 (D): 0.165 0.272 0.143 -0.978 0.333 0.188 RESID 9 (D): 4.402 0.357 ----- -0.544 0.504 -0.141 RESID 11 (S): ----- ----- 1.929 0.778 0.006 ----- RESID 12 (A): -2.364 -0.702 1.822 1.417 -0.619 -0.618 RESID 13 (I): -0.408 -0.359 ----- 0.670 -0.746 -0.358 RESID 14 (S): 3.560 ----- ----- ----- ----- -0.474 RESID 21 (A): ----- -0.856 1.620 0.408 -1.513 ----- RESID 22 (A): 0.535 0.106 ----- -0.383 -1.147 -0.128 RESID 28 (V): ----- -0.337 0.468 0.515 -0.307 ----- RESID 29 (K): 1.618 0.016 ----- -0.341 0.131 -0.073 RESID 30 (P): ----- 0.008 0.328 0.163 -0.022 ----- RESID 31 (A): 1.047 0.119 0.017 0.212 0.128 0.112 RESID 32 (A): 2.161 -0.255 ----- 0.029 -0.337 -0.537 RESID 33 (P): ----- -0.063 0.975 0.058 -0.345 ----- RESID 34 (R): 3.985 -0.181 1.057 0.909 -0.019 0.029 RESID 35 (A): 0.376 0.288 -0.132 0.269 0.802 -0.467 RESID 36 (E): -0.393 -0.180 -0.171 0.580 -0.063 -0.011 RESID 37 (V): -5.437 -0.374 -0.746 0.558 -0.476 -0.377 RESID 38 (R): -0.512 -0.279 0.345 -0.586 -0.827 -0.506 RESID 39 (V): -3.624 -0.166 -0.948 -0.353 0.527 -0.927 RESID 40 (Y): -1.120 -0.158 1.500 0.916 1.278 0.476 RESID 41 (N): 2.068 0.006 0.791 -1.780 0.204 0.777 RESID 42 (I): -3.947 0.895 -0.065 -1.761 -0.355 0.062 RESID 43 (S): 3.953 0.111 ----- -0.137 1.821 -0.034 RESID 44 (G): ----- ----- -0.073 -0.223 ----- ----- RESID 45 (T): 1.322 0.091 ----- -0.955 -0.731 0.292 RESID 47 (G): ----- ----- 0.896 0.465 ----- ----- RESID 48 (A): -1.672 0.043 ----- 0.718 0.302 -0.505 RESID 49 (A): ----- -0.011 -1.185 -0.025 0.554 ----- RESID 50 (A): 1.964 0.017 0.289 1.427 -0.306 0.250 RESID 51 (R): -2.098 0.115 1.637 0.160 0.153 0.038 RESID 52 (T): 4.668 -0.025 -0.371 3.697 2.120 -0.027 RESID 53 (A): 1.445 -0.210 0.670 1.672 0.363 1.079 RESID 54 (D): -0.499 0.082 0.875 0.823 -0.836 0.829 RESID 55 (R): 1.927 0.083 0.760 0.978 0.575 0.136 RESID 56 (L): -2.019 0.201 1.585 -0.674 -0.526 0.622 RESID 57 (K): 5.252 0.686 2.862 1.602 1.345 1.173 RESID 58 (A): 1.578 -0.166 -0.350 1.285 -0.430 0.429 RESID 59 (A): -2.121 0.091 -1.140 -0.761 -0.433 -0.343 RESID 60 (G): -2.437 ----- 0.940 0.701 ----- -0.086 RESID 61 (F): 0.902 -0.058 0.281 1.502 0.337 -0.072 RESID 62 (T): 5.613 0.290 -0.212 5.875 -6.686 0.931 RESID 63 (V): 8.535 0.098 3.516 -1.313 -2.263 0.500 RESID 64 (T): -6.205 -0.788 ----- 0.913 -1.814 0.207 RESID 65 (D): ----- -0.759 -1.262 0.356 1.124 ----- RESID 66 (V): 1.392 -0.623 0.003 1.095 -0.319 -0.584 RESID 67 (G): 0.134 ----- ----- -0.024 ----- -0.478 RESID 68 (N): ----- ----- 0.081 -0.020 -0.780 ----- RESID 69 (L): -2.431 -0.270 0.391 -0.458 1.166 -0.428 RESID 70 (S): -5.328 ----- 0.347 -0.644 0.668 -0.451 RESID 71 (L): -0.311 -0.044 ----- 0.231 2.285 0.267 RESID 72 (P): ----- -0.028 0.014 -0.127 0.646 ----- RESID 73 (D): -1.817 0.025 -0.396 1.056 -0.197 -0.133 RESID 74 (V): 2.767 -0.335 1.484 2.604 -2.134 -0.084 RESID 75 (A): 1.917 -0.087 0.683 0.250 1.355 0.148 RESID 76 (A): -1.183 0.034 0.127 -0.325 0.739 -0.183 RESID 77 (T): 4.003 0.094 0.204 1.451 1.924 0.073 RESID 78 (T): -0.978 0.008 9.074 0.652 0.350 -0.251 RESID 79 (V): 0.164 0.420 -0.839 -1.821 1.201 0.086 RESID 80 (Y): -4.421 1.192 0.992 0.373 2.374 0.878 RESID 81 (Y): -0.175 0.367 -0.503 -0.257 1.483 -0.064 RESID 82 (T): -4.803 0.176 0.027 -0.360 0.848 -0.086 RESID 83 (E): -1.870 -0.085 -0.252 1.434 -1.209 0.189 RESID 84 (V): 0.237 0.037 0.529 -0.777 1.124 0.169 RESID 85 (E): 1.967 -0.045 ----- 0.914 0.437 -0.096 RESID 86 (G): ----- ----- 1.629 0.693 ----- ----- RESID 87 (E): -0.440 0.022 0.397 2.209 0.262 0.306 RESID 88 (R): 4.080 -0.340 -0.466 0.889 0.130 0.739 RESID 89 (A): -2.049 0.095 2.938 0.359 -0.063 0.688 RESID 90 (T): 2.852 0.140 -1.405 1.267 0.164 0.019 RESID 91 (A): 0.785 -0.184 -0.460 0.342 0.921 1.336 RESID 92 (D): -0.658 0.199 0.926 0.160 -0.245 1.028 RESID 93 (A): 0.731 0.270 1.273 0.290 -0.491 -0.187 RESID 94 (V): 6.136 -0.876 -0.437 0.737 -0.186 0.886 RESID 95 (G): 0.840 ----- 0.834 0.971 ----- 0.907 RESID 96 (R): -0.332 0.103 0.682 0.132 0.080 0.176 RESID 97 (T): 2.174 -0.057 -0.455 1.241 -0.863 0.142 RESID 98 (L): -4.252 -0.003 0.226 -0.785 0.494 0.023 RESID 99 (G): 4.554 ----- 0.138 1.801 ----- 0.397 RESID 100 (A): 0.409 0.183 -0.591 -0.078 2.571 0.324 RESID 101 (A): -0.652 -0.232 -1.681 0.717 0.586 -0.766 RESID 102 (V): -0.635 0.074 0.833 -0.296 1.434 -0.444 RESID 103 (E): -0.725 0.250 -0.895 0.496 2.586 0.647 RESID 104 (L): 3.350 -0.274 -0.302 -0.527 0.813 -0.086 RESID 105 (R): 1.461 0.190 0.611 1.712 1.992 0.194 RESID 106 (L): 7.553 0.303 ----- 0.155 1.470 0.265 RESID 107 (P): ----- -0.042 1.323 0.938 -0.160 ----- RESID 108 (E): -3.801 0.053 -1.551 0.638 0.857 1.185 RESID 109 (L): -1.053 0.320 0.362 -1.615 2.222 0.096 RESID 110 (S): 2.057 -0.325 -1.635 -1.388 0.102 0.218 RESID 111 (D): -1.916 -0.088 0.215 -1.486 -1.819 0.598 RESID 112 (Q): -0.549 -0.220 ----- 1.148 -1.767 -0.195 RESID 114 (P): ----- 0.186 -1.214 1.300 -0.024 ----- RESID 115 (G): 4.860 ----- 0.413 -1.176 ----- 0.761 RESID 116 (V): -0.765 -0.289 -0.802 0.261 0.393 0.659 RESID 117 (I): 1.023 -0.498 -0.543 1.317 1.636 -0.798 RESID 118 (V): -0.461 0.681 0.509 -1.017 1.813 0.485 RESID 119 (V): -7.423 1.277 -0.872 -2.259 0.592 0.573 RESID 120 (V): -8.011 0.549 0.458 0.260 1.250 0.431 RESID 121 (T): -7.278 0.302 -1.107 -2.639 0.579 -0.635 DATA CS_STAT_INFO N RMS: 3.213 ppm Count: 87 Average Difference: -0.168 +/- 3.228 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 101 Average Difference: -0.018 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 87 Average Difference: -0.340 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 101 Average Difference: -0.315 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 93 Average Difference: -0.235 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 87 Average Difference: -0.129 +/- 0.499 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.091 -0.426 RESID 6 (S): CA 58.745 58.745 58.277 0.468 RESID 6 (S): CB 63.870 63.870 64.807 -0.937 RESID 7 (E): N 122.278 122.278 122.707 -0.429 RESID 7 (E): HA 4.728 4.728 4.170 0.558 RESID 7 (E): C 176.279 176.279 177.126 -0.847 RESID 7 (E): CA 56.894 56.894 57.937 -1.043 RESID 7 (E): CB 30.209 30.209 29.453 0.756 RESID 7 (E): H 8.475 8.475 8.555 -0.080 RESID 8 (D): N 120.753 120.753 119.479 1.274 RESID 8 (D): HA 4.709 4.709 4.373 0.336 RESID 8 (D): C 176.070 176.070 176.770 -0.700 RESID 8 (D): CA 54.366 54.366 55.130 -0.764 RESID 8 (D): CB 41.459 41.459 40.686 0.773 RESID 8 (D): H 8.206 8.206 8.263 -0.057 RESID 9 (D): N 121.430 121.430 119.254 2.176 RESID 9 (D): HA 4.703 4.703 4.383 0.320 RESID 9 (D): CA 54.444 54.444 54.960 -0.516 RESID 9 (D): CB 41.220 41.220 41.269 -0.049 RESID 9 (D): H 8.256 8.256 8.023 0.233 RESID 11 (S): C 174.517 174.517 173.093 1.424 RESID 11 (S): CA 59.364 59.364 58.079 1.285 RESID 11 (S): CB 63.989 63.989 64.389 -0.400 RESID 12 (A): N 125.500 125.500 123.927 1.573 RESID 12 (A): HA 4.356 4.356 5.164 -0.808 RESID 12 (A): C 177.811 177.811 175.650 2.161 RESID 12 (A): CA 52.815 52.815 51.226 1.589 RESID 12 (A): CB 19.204 19.204 20.824 -1.620 RESID 12 (A): H 8.087 8.087 8.838 -0.751 RESID 13 (I): N 119.045 119.045 120.978 -1.933 RESID 13 (I): HA 4.193 4.193 4.900 -0.707 RESID 13 (I): CA 61.163 61.163 60.555 0.608 RESID 13 (I): CB 38.721 38.721 40.158 -1.437 RESID 13 (I): H 7.938 7.938 8.957 -1.019 RESID 14 (S): N 119.662 119.662 120.827 -1.165 RESID 14 (S): H 8.339 8.339 8.782 -0.443 RESID 21 (A): HA 4.286 4.286 4.610 -0.324 RESID 21 (A): C 177.013 177.013 176.327 0.686 RESID 21 (A): CA 51.585 51.585 51.942 -0.357 RESID 21 (A): CB 19.339 19.339 19.768 -0.429 RESID 22 (A): N 124.579 124.579 127.723 -3.144 RESID 22 (A): HA 4.725 4.725 4.619 0.106 RESID 22 (A): CA 50.310 50.310 50.615 -0.305 RESID 22 (A): CB 18.232 18.232 18.601 -0.369 RESID 22 (A): H 8.182 8.182 8.526 -0.344 RESID 28 (V): HA 4.135 4.135 4.252 -0.117 RESID 28 (V): C 175.779 175.779 175.314 0.465 RESID 28 (V): CA 62.167 62.167 62.174 -0.007 RESID 28 (V): CB 32.681 32.681 32.829 -0.148 RESID 29 (K): N 126.858 126.858 126.962 -0.104 RESID 29 (K): HA 4.712 4.712 4.660 0.052 RESID 29 (K): CA 54.135 54.135 53.989 0.146 RESID 29 (K): CB 32.646 32.646 32.895 -0.249 RESID 29 (K): H 8.346 8.346 8.406 -0.060 RESID 30 (P): HA 4.402 4.402 4.443 -0.041 RESID 30 (P): C 176.435 176.435 176.073 0.362 RESID 30 (P): CA 62.776 62.776 62.899 -0.123 RESID 30 (P): CB 32.154 32.154 32.257 -0.103 RESID 31 (A): N 124.680 124.680 125.110 -0.430 RESID 31 (A): HA 4.347 4.347 4.372 -0.025 RESID 31 (A): C 176.860 176.860 176.423 0.437 RESID 31 (A): CA 52.316 52.316 51.985 0.331 RESID 31 (A): CB 19.398 19.398 19.386 0.012 RESID 31 (A): H 8.324 8.324 8.423 -0.099 RESID 32 (A): N 125.011 125.011 123.215 1.796 RESID 32 (A): HA 4.736 4.736 4.661 0.075 RESID 32 (A): CA 50.487 50.487 50.201 0.286 RESID 32 (A): CB 18.203 18.203 19.598 -1.395 RESID 32 (A): H 8.246 8.246 8.327 -0.081 RESID 33 (P): HA 4.466 4.466 4.575 -0.109 RESID 33 (P): C 176.834 176.834 176.701 0.133 RESID 33 (P): CA 62.825 62.825 63.321 -0.496 RESID 33 (P): CB 31.995 31.995 31.877 0.118 RESID 34 (R): N 121.170 121.170 123.561 -2.391 RESID 34 (R): HA 4.386 4.386 4.411 -0.025 RESID 34 (R): C 175.853 175.853 176.072 -0.219 RESID 34 (R): CA 55.912 55.912 56.312 -0.400 RESID 34 (R): CB 31.672 31.672 31.437 0.235 RESID 34 (R): H 8.349 8.349 8.847 -0.498 RESID 35 (A): N 124.878 124.878 119.025 5.853 RESID 35 (A): HA 4.612 4.612 4.515 0.097 RESID 35 (A): C 176.170 176.170 175.090 1.080 RESID 35 (A): CA 51.566 51.566 51.033 0.533 RESID 35 (A): CB 20.722 20.722 20.930 -0.208 RESID 35 (A): H 8.008 8.008 7.765 0.243 RESID 36 (E): N 119.776 119.776 121.230 -1.454 RESID 36 (E): HA 4.431 4.431 4.831 -0.400 RESID 36 (E): C 174.618 174.618 175.739 -1.121 RESID 36 (E): CA 56.472 56.472 55.659 0.813 RESID 36 (E): CB 31.124 31.124 30.649 0.475 RESID 36 (E): H 8.495 8.495 8.750 -0.255 RESID 37 (V): N 119.808 119.808 125.846 -6.038 RESID 37 (V): HA 4.902 4.902 4.585 0.317 RESID 37 (V): C 174.285 174.285 174.555 -0.270 RESID 37 (V): CA 60.639 60.639 60.871 -0.232 RESID 37 (V): CB 34.612 34.612 33.917 0.695 RESID 37 (V): H 8.494 8.494 8.897 -0.403 RESID 38 (R): N 124.534 124.534 125.135 -0.601 RESID 38 (R): HA 4.926 4.926 5.212 -0.286 RESID 38 (R): C 174.239 174.239 175.001 -0.762 RESID 38 (R): CA 55.092 55.092 54.602 0.489 RESID 38 (R): CB 34.190 34.190 32.404 1.786 RESID 38 (R): H 8.652 8.652 8.898 -0.246 RESID 39 (V): N 121.231 121.231 125.517 -4.286 RESID 39 (V): HA 4.798 4.798 4.810 -0.012 RESID 39 (V): C 173.357 173.357 175.031 -1.674 RESID 39 (V): CA 60.638 60.638 61.420 -0.783 RESID 39 (V): CB 34.294 34.294 32.815 1.479 RESID 39 (V): H 7.934 7.934 8.827 -0.893 RESID 40 (Y): N 122.262 122.262 122.221 0.041 RESID 40 (Y): HA 5.154 5.154 5.249 -0.095 RESID 40 (Y): C 175.124 175.124 173.118 2.006 RESID 40 (Y): CA 55.540 55.540 55.581 -0.041 RESID 40 (Y): CB 42.223 42.223 40.926 1.297 RESID 40 (Y): H 9.343 9.343 8.807 0.536 RESID 41 (N): N 121.684 121.684 119.555 2.129 RESID 41 (N): HA 5.032 5.032 5.389 -0.357 RESID 41 (N): C 176.301 176.301 175.019 1.282 RESID 41 (N): CA 52.635 52.635 51.401 1.234 RESID 41 (N): CB 39.836 39.836 41.438 -1.603 RESID 41 (N): H 9.287 9.287 8.418 0.870 RESID 42 (I): N 119.462 119.462 124.318 -4.856 RESID 42 (I): HA 5.450 5.450 4.892 0.558 RESID 42 (I): C 176.450 176.450 175.108 1.342 RESID 42 (I): CA 60.513 60.513 60.250 0.263 RESID 42 (I): CB 38.597 38.597 37.821 0.776 RESID 42 (I): H 8.541 8.541 8.594 -0.053 RESID 43 (S): N 118.212 118.212 115.079 3.133 RESID 43 (S): HA 4.729 4.729 4.741 -0.012 RESID 43 (S): CA 58.598 58.598 57.556 1.042 RESID 43 (S): CB 66.262 66.262 65.244 1.018 RESID 43 (S): H 8.142 8.142 8.190 -0.048 RESID 44 (G): C 174.414 174.414 173.847 0.567 RESID 44 (G): CA 45.379 45.379 45.929 -0.550 RESID 45 (T): N 116.371 116.371 118.133 -1.762 RESID 45 (T): HA 4.384 4.384 4.422 -0.038 RESID 45 (T): CA 61.814 61.814 61.825 -0.011 RESID 45 (T): CB 69.787 69.787 68.909 0.878 RESID 45 (T): H 8.298 8.298 7.923 0.375 RESID 47 (G): C 175.691 175.691 175.348 0.343 RESID 47 (G): CA 46.191 46.191 45.743 0.448 RESID 48 (A): N 121.957 121.957 123.734 -1.777 RESID 48 (A): HA 4.029 4.029 4.187 -0.158 RESID 48 (A): CA 55.402 55.402 54.159 1.243 RESID 48 (A): CB 18.492 18.492 18.398 0.094 RESID 48 (A): H 7.511 7.511 8.041 -0.530 RESID 49 (A): HA 3.984 3.984 4.024 -0.040 RESID 49 (A): C 178.073 178.073 179.178 -1.105 RESID 49 (A): CA 54.861 54.861 54.622 0.239 RESID 49 (A): CB 18.689 18.689 18.418 0.271 RESID 50 (A): N 122.654 122.654 119.557 3.097 RESID 50 (A): HA 3.989 3.989 4.012 -0.023 RESID 50 (A): C 179.642 179.642 179.045 0.597 RESID 50 (A): CA 55.851 55.851 54.719 1.132 RESID 50 (A): CB 17.788 17.788 18.197 -0.409 RESID 50 (A): H 7.965 7.965 7.516 0.449 RESID 51 (R): N 116.659 116.659 117.581 -0.922 RESID 51 (R): HA 4.191 4.191 4.140 0.051 RESID 51 (R): C 179.931 179.931 178.235 1.696 RESID 51 (R): CA 59.512 59.512 58.931 0.581 RESID 51 (R): CB 30.463 30.463 29.827 0.636 RESID 51 (R): H 7.982 7.982 7.683 0.299 RESID 52 (T): N 117.745 117.745 113.507 4.238 RESID 52 (T): HA 4.162 4.162 4.133 0.029 RESID 52 (T): C 175.626 175.626 176.409 -0.783 RESID 52 (T): CA 68.565 68.565 65.555 3.010 RESID 52 (T): CB 70.787 70.787 68.340 2.447 RESID 52 (T): H 7.661 7.661 7.504 0.157 RESID 53 (A): N 123.939 123.939 124.096 -0.157 RESID 53 (A): HA 3.886 3.886 3.977 -0.091 RESID 53 (A): C 179.013 179.013 178.622 0.391 RESID 53 (A): CA 56.197 56.197 54.277 1.920 RESID 53 (A): CB 18.717 18.717 18.287 0.430 RESID 53 (A): H 8.805 8.805 8.074 0.731 RESID 54 (D): N 118.351 118.351 119.044 -0.693 RESID 54 (D): HA 4.432 4.432 4.286 0.146 RESID 54 (D): C 179.376 179.376 178.000 1.376 RESID 54 (D): CA 58.007 58.007 57.701 0.306 RESID 54 (D): CB 40.242 40.242 40.957 -0.715 RESID 54 (D): H 8.327 8.327 7.972 0.355 RESID 55 (R): N 121.120 121.120 118.808 2.312 RESID 55 (R): HA 4.175 4.175 4.199 -0.024 RESID 55 (R): C 179.550 179.550 178.570 0.980 RESID 55 (R): CA 59.285 59.285 58.636 0.649 RESID 55 (R): CB 30.320 30.320 30.288 0.032 RESID 55 (R): H 7.723 7.723 7.530 0.193 RESID 56 (L): N 118.659 118.659 120.517 -1.858 RESID 56 (L): HA 4.332 4.332 4.258 0.074 RESID 56 (L): C 179.305 179.305 178.441 0.864 RESID 56 (L): CA 57.437 57.437 58.361 -0.924 RESID 56 (L): CB 41.287 41.287 41.772 -0.485 RESID 56 (L): H 8.215 8.215 7.682 0.533 RESID 57 (K): N 122.713 122.713 120.046 2.667 RESID 57 (K): HA 4.513 4.513 4.066 0.447 RESID 57 (K): C 181.436 181.436 178.523 2.913 RESID 57 (K): CA 60.004 60.004 59.393 0.611 RESID 57 (K): CB 32.437 32.437 32.471 -0.034 RESID 57 (K): H 8.914 8.914 7.793 1.121 RESID 58 (A): N 122.423 122.423 120.680 1.743 RESID 58 (A): HA 4.210 4.210 4.222 -0.012 RESID 58 (A): C 178.516 178.516 179.190 -0.674 RESID 58 (A): CA 55.069 55.069 54.286 0.783 RESID 58 (A): CB 17.909 17.909 18.340 -0.430 RESID 58 (A): H 8.026 8.026 7.489 0.537 RESID 59 (A): N 118.347 118.347 119.272 -0.925 RESID 59 (A): HA 4.486 4.486 4.203 0.283 RESID 59 (A): C 176.797 176.797 177.434 -0.637 RESID 59 (A): CA 51.758 51.758 52.257 -0.499 RESID 59 (A): CB 19.369 19.369 19.196 0.173 RESID 59 (A): H 7.413 7.413 7.869 -0.456 RESID 60 (G): N 104.918 104.918 105.179 -0.261 RESID 60 (G): C 174.741 174.741 173.893 0.848 RESID 60 (G): CA 45.236 45.236 44.529 0.707 RESID 60 (G): H 7.694 7.694 7.411 0.283 RESID 61 (F): N 118.862 118.862 120.296 -1.434 RESID 61 (F): HA 4.495 4.495 4.464 0.031 RESID 61 (F): C 175.204 175.204 177.033 -1.829 RESID 61 (F): CA 58.483 58.483 58.278 0.205 RESID 61 (F): CB 39.163 39.163 39.007 0.156 RESID 61 (F): H 7.879 7.879 7.844 0.035 RESID 62 (T): N 121.319 121.319 117.357 3.962 RESID 62 (T): HA 4.303 4.303 4.200 0.103 RESID 62 (T): C 173.073 173.073 174.632 -1.559 RESID 62 (T): CA 69.389 69.389 65.812 3.577 RESID 62 (T): CB 62.478 62.478 69.390 -6.912 RESID 62 (T): H 9.493 9.493 8.341 1.152 RESID 63 (V): N 128.406 128.406 120.921 7.485 RESID 63 (V): HA 4.660 4.660 4.384 0.276 RESID 63 (V): C 177.267 177.267 174.113 3.154 RESID 63 (V): CA 60.099 60.099 61.458 -1.359 RESID 63 (V): CB 32.572 32.572 34.932 -2.360 RESID 63 (V): H 8.293 8.293 7.450 0.843 RESID 64 (T): N 118.495 118.495 116.993 1.502 RESID 64 (T): HA 4.350 4.350 5.160 -0.810 RESID 64 (T): CA 62.182 62.182 60.174 2.008 RESID 64 (T): CB 69.143 69.143 70.156 -1.013 RESID 64 (T): H 8.770 8.770 8.513 0.257 RESID 65 (D): HA 4.301 4.301 5.041 -0.740 RESID 65 (D): C 173.778 173.778 174.778 -1.000 RESID 65 (D): CA 54.287 54.287 53.887 0.400 RESID 65 (D): CB 44.018 44.018 43.853 0.165 RESID 66 (V): N 121.705 121.705 116.587 5.118 RESID 66 (V): HA 4.863 4.863 5.590 -0.727 RESID 66 (V): C 176.234 176.234 175.351 0.883 RESID 66 (V): CA 60.597 60.597 59.413 1.185 RESID 66 (V): CB 34.120 34.120 35.247 -1.127 RESID 66 (V): H 7.849 7.849 8.338 -0.489 RESID 67 (G): N 112.050 112.050 112.475 -0.425 RESID 67 (G): CA 45.618 45.618 45.652 -0.034 RESID 67 (G): H 8.151 8.151 8.691 -0.540 RESID 68 (N): C 173.771 173.771 173.767 0.004 RESID 68 (N): CA 53.062 53.062 53.012 0.050 RESID 68 (N): CB 39.832 39.832 41.329 -1.497 RESID 69 (L): N 121.003 121.003 122.452 -1.449 RESID 69 (L): HA 4.537 4.537 4.805 -0.268 RESID 69 (L): C 174.751 174.751 176.787 -2.036 RESID 69 (L): CA 53.925 53.925 53.157 0.768 RESID 69 (L): CB 47.313 47.313 44.749 2.564 RESID 69 (L): H 8.276 8.276 8.674 -0.398 RESID 70 (S): N 116.269 116.269 116.308 -0.039 RESID 70 (S): C 173.777 173.777 174.584 -0.807 RESID 70 (S): CA 56.923 56.923 58.202 -1.279 RESID 70 (S): CB 63.219 63.219 63.586 -0.367 RESID 70 (S): H 8.122 8.122 8.345 -0.223 RESID 71 (L): N 127.999 127.999 126.065 1.934 RESID 71 (L): HA 4.756 4.756 4.346 0.410 RESID 71 (L): CA 52.165 52.165 55.070 -2.905 RESID 71 (L): CB 44.179 44.179 40.814 3.365 RESID 71 (L): H 8.293 8.293 8.637 -0.344 RESID 72 (P): HA 4.360 4.360 4.443 -0.083 RESID 72 (P): C 176.922 176.922 176.949 -0.027 RESID 72 (P): CA 64.244 64.244 63.856 0.388 RESID 72 (P): CB 32.466 32.466 32.490 -0.024 RESID 73 (D): N 115.106 115.106 117.657 -2.551 RESID 73 (D): HA 4.558 4.558 4.558 0.000 RESID 73 (D): C 175.809 175.809 174.984 0.825 RESID 73 (D): CA 55.145 55.145 53.866 1.279 RESID 73 (D): CB 40.778 40.778 41.072 -0.294 RESID 73 (D): H 8.431 8.431 8.602 -0.171 RESID 74 (V): N 122.218 122.218 118.350 3.868 RESID 74 (V): HA 3.966 3.966 4.306 -0.340 RESID 74 (V): C 175.339 175.339 173.786 1.553 RESID 74 (V): CA 63.871 63.871 61.592 2.279 RESID 74 (V): CB 32.075 32.075 34.782 -2.708 RESID 74 (V): H 7.468 7.468 7.503 -0.035 RESID 75 (A): N 128.630 128.630 128.770 -0.140 RESID 75 (A): HA 4.425 4.425 4.619 -0.194 RESID 75 (A): C 176.404 176.404 175.806 0.598 RESID 75 (A): CA 52.427 52.427 51.853 0.573 RESID 75 (A): CB 20.471 20.471 19.412 1.060 RESID 75 (A): H 8.581 8.581 8.566 0.015 RESID 76 (A): N 120.481 120.481 122.034 -1.553 RESID 76 (A): HA 4.657 4.657 4.556 0.101 RESID 76 (A): C 175.925 175.925 176.663 -0.738 RESID 76 (A): CA 50.995 50.995 50.569 0.426 RESID 76 (A): CB 22.365 22.365 20.782 1.583 RESID 76 (A): H 7.438 7.438 7.646 -0.208 RESID 77 (T): N 121.464 121.464 118.389 3.075 RESID 77 (T): HA 4.734 4.734 4.384 0.350 RESID 77 (T): C 174.143 174.143 173.616 0.527 RESID 77 (T): CA 63.914 63.914 61.672 2.243 RESID 77 (T): CB 70.070 70.070 68.177 1.893 RESID 77 (T): H 8.390 8.390 8.485 -0.095 RESID 78 (T): N 123.538 123.538 120.222 3.316 RESID 78 (T): HA 4.644 4.644 4.672 -0.028 RESID 78 (T): C 181.684 181.684 172.614 9.070 RESID 78 (T): CA 62.511 62.511 60.460 2.051 RESID 78 (T): CB 72.846 72.846 72.008 0.838 RESID 78 (T): H 8.355 8.355 8.196 0.159 RESID 79 (V): N 126.455 126.455 124.829 1.626 RESID 79 (V): HA 4.596 4.596 4.195 0.401 RESID 79 (V): C 173.702 173.702 174.449 -0.747 RESID 79 (V): CA 60.385 60.385 62.248 -1.863 RESID 79 (V): CB 33.089 33.089 32.105 0.984 RESID 79 (V): H 8.685 8.685 8.298 0.387 RESID 80 (Y): N 123.574 123.574 127.731 -4.157 RESID 80 (Y): HA 6.400 6.400 5.658 0.742 RESID 80 (Y): C 176.410 176.410 175.504 0.906 RESID 80 (Y): CA 56.608 56.608 54.998 1.610 RESID 80 (Y): CB 42.567 42.567 40.323 2.244 RESID 80 (Y): H 9.702 9.702 8.748 0.954 RESID 81 (Y): N 117.754 117.754 116.930 0.824 RESID 81 (Y): HA 5.474 5.474 5.254 0.220 RESID 81 (Y): C 173.237 173.237 174.630 -1.393 RESID 81 (Y): CA 55.498 55.498 55.553 -0.055 RESID 81 (Y): CB 42.249 42.249 40.779 1.470 RESID 81 (Y): H 8.221 8.221 8.475 -0.254 RESID 82 (T): N 111.056 111.056 117.484 -6.428 RESID 82 (T): HA 4.724 4.724 4.357 0.367 RESID 82 (T): C 174.521 174.521 174.305 0.216 RESID 82 (T): CA 60.896 60.896 62.230 -1.334 RESID 82 (T): CB 71.506 71.506 69.771 1.735 RESID 82 (T): H 8.245 8.245 8.286 -0.041 RESID 83 (E): N 117.058 117.058 118.941 -1.883 RESID 83 (E): HA 4.477 4.477 4.554 -0.077 RESID 83 (E): C 176.152 176.152 176.143 0.009 RESID 83 (E): CA 57.179 57.179 55.428 1.751 RESID 83 (E): CB 28.714 28.714 29.833 -1.119 RESID 83 (E): H 8.772 8.772 8.541 0.231 RESID 84 (V): N 123.039 123.039 122.353 0.686 RESID 84 (V): HA 3.894 3.894 3.914 -0.020 RESID 84 (V): C 177.170 177.170 176.303 0.867 RESID 84 (V): CA 63.678 63.678 63.739 -0.061 RESID 84 (V): CB 32.474 32.474 30.283 2.191 RESID 84 (V): H 7.818 7.818 7.833 -0.015 RESID 85 (E): N 129.351 129.351 127.615 1.736 RESID 85 (E): HA 3.892 3.892 3.902 -0.010 RESID 85 (E): CA 59.005 59.005 58.752 0.253 RESID 85 (E): CB 29.523 29.523 28.944 0.580 RESID 85 (E): H 8.796 8.796 9.035 -0.239 RESID 86 (G): C 176.321 176.321 174.851 1.470 RESID 86 (G): CA 45.876 45.876 45.113 0.763 RESID 87 (E): N 121.773 121.773 122.274 -0.501 RESID 87 (E): HA 3.948 3.948 4.061 -0.113 RESID 87 (E): C 178.276 178.276 178.084 0.192 RESID 87 (E): CA 61.762 61.762 59.038 2.724 RESID 87 (E): CB 30.096 30.096 29.916 0.180 RESID 87 (E): H 8.133 8.133 7.922 0.211 RESID 88 (R): N 121.466 121.466 119.060 2.406 RESID 88 (R): HA 3.362 3.362 3.164 0.198 RESID 88 (R): C 177.229 177.229 177.936 -0.707 RESID 88 (R): CA 59.493 59.493 58.773 0.720 RESID 88 (R): CB 29.059 29.059 29.279 -0.220 RESID 88 (R): H 9.132 9.132 8.407 0.725 RESID 89 (A): N 119.527 119.527 121.319 -1.792 RESID 89 (A): HA 4.183 4.183 4.139 0.044 RESID 89 (A): C 181.949 181.949 179.169 2.780 RESID 89 (A): CA 55.282 55.282 54.769 0.513 RESID 89 (A): CB 18.128 18.128 18.016 0.112 RESID 89 (A): H 8.388 8.388 8.010 0.378 RESID 90 (T): N 115.279 115.279 112.015 3.264 RESID 90 (T): HA 4.146 4.146 3.528 0.618 RESID 90 (T): C 175.118 175.118 176.108 -0.990 RESID 90 (T): CA 66.607 66.607 65.069 1.538 RESID 90 (T): CB 68.971 68.971 68.400 0.571 RESID 90 (T): H 7.640 7.640 7.575 0.065 RESID 91 (A): N 124.784 124.784 123.622 1.162 RESID 91 (A): HA 3.769 3.769 3.940 -0.171 RESID 91 (A): C 178.546 178.546 178.630 -0.084 RESID 91 (A): CA 55.552 55.552 54.702 0.850 RESID 91 (A): CB 19.253 19.253 18.384 0.869 RESID 91 (A): H 9.095 9.095 7.665 1.430 RESID 92 (D): N 118.310 118.310 119.645 -1.335 RESID 92 (D): HA 4.417 4.417 4.170 0.247 RESID 92 (D): C 179.053 179.053 178.146 0.907 RESID 92 (D): CA 57.642 57.642 57.370 0.272 RESID 92 (D): CB 40.429 40.429 40.600 -0.171 RESID 92 (D): H 8.898 8.898 7.680 1.218 RESID 93 (A): N 122.980 122.980 121.934 1.046 RESID 93 (A): HA 4.274 4.274 3.934 0.340 RESID 93 (A): C 180.933 180.933 179.253 1.680 RESID 93 (A): CA 55.575 55.575 55.240 0.335 RESID 93 (A): CB 18.176 18.176 18.630 -0.454 RESID 93 (A): H 7.424 7.424 7.514 -0.090 RESID 94 (V): N 123.968 123.968 117.588 6.380 RESID 94 (V): HA 2.944 2.944 3.683 -0.739 RESID 94 (V): C 178.269 178.269 178.216 0.053 RESID 94 (V): CA 66.399 66.399 66.317 0.082 RESID 94 (V): CB 30.703 30.703 31.525 -0.822 RESID 94 (V): H 8.808 8.808 7.294 1.514 RESID 95 (G): N 108.282 108.282 106.424 1.858 RESID 95 (G): C 176.440 176.440 175.638 0.802 RESID 95 (G): CA 47.919 47.919 47.147 0.772 RESID 95 (G): H 9.355 9.355 8.469 0.886 RESID 96 (R): N 120.852 120.852 120.282 0.570 RESID 96 (R): HA 4.203 4.203 4.191 0.012 RESID 96 (R): C 179.101 179.101 177.967 1.134 RESID 96 (R): CA 59.210 59.210 58.675 0.534 RESID 96 (R): CB 30.534 30.534 30.552 -0.018 RESID 96 (R): H 8.112 8.112 7.616 0.496 RESID 97 (T): N 117.170 117.170 114.997 2.173 RESID 97 (T): HA 3.986 3.986 4.117 -0.131 RESID 97 (T): C 175.451 175.451 175.759 -0.308 RESID 97 (T): CA 66.867 66.867 65.075 1.792 RESID 97 (T): CB 68.205 68.205 69.155 -0.950 RESID 97 (T): H 7.854 7.854 7.528 0.326 RESID 98 (L): N 115.294 115.294 120.612 -5.318 RESID 98 (L): HA 4.305 4.305 4.503 -0.198 RESID 98 (L): C 177.537 177.537 176.918 0.619 RESID 98 (L): CA 54.583 54.583 54.668 -0.085 RESID 98 (L): CB 43.373 43.373 43.105 0.268 RESID 98 (L): H 7.855 7.855 7.900 -0.045 RESID 99 (G): N 111.931 111.931 107.524 4.407 RESID 99 (G): C 173.997 173.997 173.802 0.195 RESID 99 (G): CA 46.993 46.993 45.117 1.876 RESID 99 (G): H 8.101 8.101 7.540 0.561 RESID 100 (A): N 121.739 121.739 121.246 0.493 RESID 100 (A): HA 4.737 4.737 4.563 0.174 RESID 100 (A): C 175.351 175.351 175.880 -0.529 RESID 100 (A): CA 50.406 50.406 50.469 -0.063 RESID 100 (A): CB 23.959 23.959 21.505 2.454 RESID 100 (A): H 8.033 8.033 7.635 0.398 RESID 101 (A): N 122.895 122.895 125.012 -2.117 RESID 101 (A): HA 4.209 4.209 4.431 -0.222 RESID 101 (A): C 175.179 175.179 177.082 -1.903 RESID 101 (A): CA 52.737 52.737 52.072 0.665 RESID 101 (A): CB 19.814 19.814 18.932 0.882 RESID 101 (A): H 7.782 7.782 8.615 -0.833 RESID 102 (V): N 120.035 120.035 119.635 0.400 RESID 102 (V): HA 5.054 5.054 5.155 -0.101 RESID 102 (V): C 176.587 176.587 175.898 0.689 RESID 102 (V): CA 60.988 60.988 60.492 0.496 RESID 102 (V): CB 33.725 33.725 32.961 0.764 RESID 102 (V): H 7.872 7.872 8.288 -0.416 RESID 103 (E): N 126.469 126.469 125.958 0.511 RESID 103 (E): HA 4.879 4.879 4.517 0.362 RESID 103 (E): C 174.343 174.343 173.926 0.417 RESID 103 (E): CA 54.351 54.351 54.443 -0.092 RESID 103 (E): CB 35.595 35.595 33.776 1.819 RESID 103 (E): H 9.215 9.215 8.962 0.253 RESID 104 (L): N 123.109 123.109 121.098 2.011 RESID 104 (L): HA 3.591 3.591 4.098 -0.507 RESID 104 (L): C 178.379 178.379 178.601 -0.222 RESID 104 (L): CA 54.920 54.920 55.248 -0.328 RESID 104 (L): CB 42.910 42.910 42.116 0.794 RESID 104 (L): H 8.273 8.273 8.433 -0.160 RESID 105 (R): N 119.790 119.790 118.208 1.582 RESID 105 (R): HA 4.261 4.261 4.268 -0.007 RESID 105 (R): C 177.043 177.043 176.166 0.877 RESID 105 (R): CA 59.310 59.310 56.290 3.020 RESID 105 (R): CB 32.077 32.077 28.698 3.379 RESID 105 (R): H 8.300 8.300 8.397 -0.097 RESID 106 (L): N 122.431 122.431 121.798 0.633 RESID 106 (L): HA 4.398 4.398 4.136 0.263 RESID 106 (L): CA 54.701 54.701 58.443 -3.742 RESID 106 (L): CB 42.469 42.469 38.713 3.756 RESID 106 (L): H 8.026 8.026 7.364 0.662 RESID 107 (P): HA 4.239 4.239 4.184 0.055 RESID 107 (P): C 179.627 179.627 178.175 1.452 RESID 107 (P): CA 65.898 65.898 64.932 0.966 RESID 107 (P): CB 31.519 31.519 30.989 0.530 RESID 108 (E): N 116.744 116.744 117.771 -1.027 RESID 108 (E): HA 4.098 4.098 4.257 -0.159 RESID 108 (E): C 176.957 176.957 178.100 -1.143 RESID 108 (E): CA 59.584 59.584 58.139 1.445 RESID 108 (E): CB 29.157 29.157 28.424 0.733 RESID 108 (E): H 9.605 9.605 8.332 1.273 RESID 109 (L): N 116.575 116.575 119.976 -3.401 RESID 109 (L): HA 4.530 4.530 4.115 0.415 RESID 109 (L): C 177.894 177.894 178.043 -0.149 RESID 109 (L): CA 53.489 53.489 56.110 -2.621 RESID 109 (L): CB 42.241 42.241 41.600 0.641 RESID 109 (L): H 7.630 7.630 7.581 0.049 RESID 110 (S): N 117.031 117.031 114.395 2.636 RESID 110 (S): HA 3.943 3.943 4.227 -0.284 RESID 110 (S): C 174.273 174.273 175.516 -1.243 RESID 110 (S): CA 59.543 59.543 60.603 -1.060 RESID 110 (S): CB 63.609 63.609 63.361 0.249 RESID 110 (S): H 7.757 7.757 7.717 0.040 RESID 111 (D): N 117.804 117.804 120.067 -2.263 RESID 111 (D): HA 4.582 4.582 4.609 -0.027 RESID 111 (D): C 176.760 176.760 175.567 1.193 RESID 111 (D): CA 53.976 53.976 54.513 -0.537 RESID 111 (D): CB 40.183 40.183 41.729 -1.546 RESID 111 (D): H 8.315 8.315 7.741 0.574 RESID 112 (Q): N 119.300 119.300 117.780 1.520 RESID 112 (Q): HA 4.300 4.300 4.122 0.178 RESID 112 (Q): CA 55.014 55.014 55.921 -0.907 RESID 112 (Q): CB 26.568 26.568 27.404 -0.836 RESID 112 (Q): H 7.212 7.212 7.906 -0.694 RESID 114 (P): HA 4.527 4.527 4.478 0.049 RESID 114 (P): C 175.464 175.464 177.003 -1.539 RESID 114 (P): CA 64.069 64.069 62.545 1.524 RESID 114 (P): CB 32.447 32.447 32.851 -0.404 RESID 115 (G): N 113.817 113.817 110.993 2.824 RESID 115 (G): C 173.552 173.552 173.444 0.108 RESID 115 (G): CA 43.953 43.953 44.753 -0.800 RESID 115 (G): H 8.443 8.443 7.813 0.630 RESID 116 (V): N 122.049 122.049 123.194 -1.145 RESID 116 (V): HA 4.131 4.131 4.677 -0.546 RESID 116 (V): C 174.533 174.533 175.458 -0.925 RESID 116 (V): CA 63.916 63.916 62.397 1.519 RESID 116 (V): CB 32.342 32.342 32.608 -0.266 RESID 116 (V): H 8.957 8.957 7.795 1.162 RESID 117 (I): N 126.102 126.102 124.659 1.443 RESID 117 (I): HA 4.939 4.939 5.114 -0.175 RESID 117 (I): C 174.181 174.181 174.911 -0.730 RESID 117 (I): CA 60.069 60.069 59.462 0.607 RESID 117 (I): CB 42.368 42.368 39.090 3.278 RESID 117 (I): H 7.863 7.863 8.631 -0.768 RESID 118 (V): N 127.665 127.665 128.273 -0.608 RESID 118 (V): HA 4.924 4.924 3.976 0.948 RESID 118 (V): C 175.224 175.224 174.575 0.649 RESID 118 (V): CA 60.580 60.580 61.664 -1.084 RESID 118 (V): CB 33.945 33.945 31.718 2.227 RESID 118 (V): H 9.348 9.348 8.733 0.615 RESID 119 (V): N 121.828 121.828 128.957 -7.129 RESID 119 (V): HA 5.563 5.563 3.960 1.603 RESID 119 (V): C 174.425 174.425 175.380 -0.955 RESID 119 (V): CA 58.691 58.691 60.513 -1.822 RESID 119 (V): CB 32.886 32.886 31.308 1.578 RESID 119 (V): H 9.096 9.096 8.011 1.085 RESID 120 (V): N 120.260 120.260 127.835 -7.575 RESID 120 (V): HA 4.818 4.818 4.354 0.464 RESID 120 (V): C 175.649 175.649 175.130 0.519 RESID 120 (V): CA 60.631 60.631 60.947 -0.316 RESID 120 (V): CB 34.550 34.550 34.117 0.433 RESID 120 (V): H 8.809 8.809 8.516 0.293 RESID 121 (T): N 114.564 114.564 115.864 -1.300 RESID 121 (T): HA 4.428 4.428 5.043 -0.615 RESID 121 (T): C 173.833 173.833 174.197 -0.364 RESID 121 (T): CA 60.834 60.834 59.436 1.398 RESID 121 (T): CB 69.413 69.413 71.008 -1.595 RESID 121 (T): H 7.859 7.859 8.207 -0.348 N HA C CA CB H RESID 7 (E): -0.429 0.558 -0.847 -1.043 0.756 -0.080 RESID 8 (D): 1.274 0.336 -0.700 -0.764 0.773 -0.057 RESID 9 (D): 2.176 0.320 ----- -0.516 -0.049 0.233 RESID 11 (S): ----- ----- 1.424 1.285 -0.400 ----- RESID 12 (A): 1.573 -0.808 2.161 1.589 -1.620 -0.751 RESID 13 (I): -1.933 -0.707 ----- 0.608 -1.437 -1.019 RESID 14 (S): -1.165 ----- ----- ----- ----- -0.443 RESID 21 (A): ----- -0.324 0.686 -0.357 -0.429 ----- RESID 22 (A): -3.144 0.106 ----- -0.305 -0.369 -0.344 RESID 28 (V): ----- -0.117 0.465 -0.007 -0.148 ----- RESID 29 (K): -0.104 0.052 ----- 0.146 -0.249 -0.060 RESID 30 (P): ----- -0.041 0.362 -0.123 -0.103 ----- RESID 31 (A): -0.430 -0.025 0.437 0.331 0.012 -0.099 RESID 32 (A): 1.796 0.075 ----- 0.286 -1.395 -0.081 RESID 33 (P): ----- -0.109 0.133 -0.496 0.118 ----- RESID 34 (R): -2.391 -0.025 -0.219 -0.400 0.235 -0.498 RESID 35 (A): 5.853 0.097 1.080 0.533 -0.208 0.243 RESID 36 (E): -1.454 -0.400 -1.121 0.813 0.475 -0.255 RESID 37 (V): -6.038 0.317 -0.270 -0.232 0.695 -0.403 RESID 38 (R): -0.601 -0.286 -0.762 0.489 1.786 -0.246 RESID 39 (V): -4.286 -0.012 -1.674 -0.783 1.479 -0.893 RESID 40 (Y): 0.041 -0.095 2.006 -0.041 1.297 0.536 RESID 41 (N): 2.129 -0.357 1.282 1.234 -1.603 0.870 RESID 42 (I): -4.856 0.558 1.342 0.263 0.776 -0.053 RESID 43 (S): 3.133 -0.012 ----- 1.042 1.018 -0.048 RESID 44 (G): ----- ----- 0.567 -0.550 ----- ----- RESID 45 (T): -1.762 -0.038 ----- -0.011 0.878 0.375 RESID 47 (G): ----- ----- 0.343 0.448 ----- ----- RESID 48 (A): -1.777 -0.158 ----- 1.243 0.094 -0.530 RESID 49 (A): ----- -0.040 -1.105 0.239 0.271 ----- RESID 50 (A): 3.097 -0.023 0.597 1.132 -0.409 0.449 RESID 51 (R): -0.922 0.051 1.696 0.581 0.636 0.299 RESID 52 (T): 4.238 0.029 -0.783 3.010 2.447 0.157 RESID 53 (A): -0.157 -0.091 0.391 1.920 0.430 0.731 RESID 54 (D): -0.693 0.146 1.376 0.306 -0.715 0.355 RESID 55 (R): 2.312 -0.024 0.980 0.649 0.032 0.193 RESID 56 (L): -1.858 0.074 0.864 -0.924 -0.485 0.533 RESID 57 (K): 2.667 0.447 2.913 0.611 -0.034 1.121 RESID 58 (A): 1.743 -0.012 -0.674 0.783 -0.430 0.537 RESID 59 (A): -0.925 0.283 -0.637 -0.499 0.173 -0.456 RESID 60 (G): -0.261 ----- 0.848 0.707 ----- 0.283 RESID 61 (F): -1.434 0.031 -1.829 0.205 0.156 0.035 RESID 62 (T): 3.962 0.103 -1.559 3.577 -6.912 1.152 RESID 63 (V): 7.485 0.276 3.154 -1.359 -2.360 0.843 RESID 64 (T): 1.502 -0.810 ----- 2.008 -1.013 0.257 RESID 65 (D): ----- -0.740 -1.000 0.400 0.165 ----- RESID 66 (V): 5.118 -0.727 0.883 1.185 -1.127 -0.489 RESID 67 (G): -0.425 ----- ----- -0.034 ----- -0.540 RESID 68 (N): ----- ----- 0.004 0.050 -1.497 ----- RESID 69 (L): -1.449 -0.268 -2.036 0.768 2.564 -0.398 RESID 70 (S): -0.039 ----- -0.807 -1.279 -0.367 -0.223 RESID 71 (L): 1.934 0.410 ----- -2.905 3.365 -0.344 RESID 72 (P): ----- -0.083 -0.027 0.388 -0.024 ----- RESID 73 (D): -2.551 0.000 0.825 1.279 -0.294 -0.171 RESID 74 (V): 3.868 -0.340 1.553 2.279 -2.708 -0.035 RESID 75 (A): -0.140 -0.194 0.598 0.573 1.060 0.015 RESID 76 (A): -1.553 0.101 -0.738 0.426 1.583 -0.208 RESID 77 (T): 3.075 0.350 0.527 2.243 1.893 -0.095 RESID 78 (T): 3.316 -0.028 9.070 2.051 0.838 0.159 RESID 79 (V): 1.626 0.401 -0.747 -1.863 0.984 0.387 RESID 80 (Y): -4.157 0.742 0.906 1.610 2.244 0.954 RESID 81 (Y): 0.824 0.220 -1.393 -0.055 1.470 -0.254 RESID 82 (T): -6.428 0.367 0.216 -1.334 1.735 -0.041 RESID 83 (E): -1.883 -0.077 0.009 1.751 -1.119 0.231 RESID 84 (V): 0.686 -0.020 0.867 -0.061 2.191 -0.015 RESID 85 (E): 1.736 -0.010 ----- 0.253 0.580 -0.239 RESID 86 (G): ----- ----- 1.470 0.763 ----- ----- RESID 87 (E): -0.501 -0.113 0.192 2.724 0.180 0.211 RESID 88 (R): 2.406 0.198 -0.707 0.720 -0.220 0.725 RESID 89 (A): -1.792 0.044 2.780 0.513 0.112 0.378 RESID 90 (T): 3.264 0.618 -0.990 1.538 0.571 0.065 RESID 91 (A): 1.162 -0.171 -0.084 0.850 0.869 1.430 RESID 92 (D): -1.335 0.247 0.907 0.272 -0.171 1.218 RESID 93 (A): 1.046 0.340 1.680 0.335 -0.454 -0.090 RESID 94 (V): 6.380 -0.739 0.053 0.082 -0.822 1.514 RESID 95 (G): 1.858 ----- 0.802 0.772 ----- 0.886 RESID 96 (R): 0.570 0.012 1.134 0.534 -0.018 0.496 RESID 97 (T): 2.173 -0.131 -0.308 1.792 -0.950 0.326 RESID 98 (L): -5.318 -0.198 0.619 -0.085 0.268 -0.045 RESID 99 (G): 4.407 ----- 0.195 1.876 ----- 0.561 RESID 100 (A): 0.493 0.174 -0.529 -0.063 2.454 0.398 RESID 101 (A): -2.117 -0.222 -1.903 0.665 0.882 -0.833 RESID 102 (V): 0.400 -0.101 0.689 0.496 0.764 -0.416 RESID 103 (E): 0.511 0.362 0.417 -0.092 1.819 0.253 RESID 104 (L): 2.011 -0.507 -0.222 -0.328 0.794 -0.160 RESID 105 (R): 1.582 -0.007 0.877 3.020 3.379 -0.097 RESID 106 (L): 0.633 0.263 ----- -3.742 3.756 0.662 RESID 107 (P): ----- 0.055 1.452 0.966 0.530 ----- RESID 108 (E): -1.027 -0.159 -1.143 1.445 0.733 1.273 RESID 109 (L): -3.401 0.415 -0.149 -2.621 0.641 0.049 RESID 110 (S): 2.636 -0.284 -1.243 -1.060 0.249 0.040 RESID 111 (D): -2.263 -0.027 1.193 -0.537 -1.546 0.574 RESID 112 (Q): 1.520 0.178 ----- -0.907 -0.836 -0.694 RESID 114 (P): ----- 0.049 -1.539 1.524 -0.404 ----- RESID 115 (G): 2.824 ----- 0.108 -0.800 ----- 0.630 RESID 116 (V): -1.145 -0.546 -0.925 1.519 -0.266 1.162 RESID 117 (I): 1.443 -0.175 -0.730 0.607 3.278 -0.768 RESID 118 (V): -0.608 0.948 0.649 -1.084 2.227 0.615 RESID 119 (V): -7.129 1.603 -0.955 -1.822 1.578 1.085 RESID 120 (V): -7.575 0.464 0.519 -0.316 0.433 0.293 RESID 121 (T): -1.300 -0.615 -0.364 1.398 -1.595 -0.348 DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 87 Average Difference: -0.158 +/- 2.891 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 101 Average Difference: -0.029 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.476 ppm Count: 87 Average Difference: -0.289 +/- 1.456 ppm DATA CS_STAT_INFO CA RMS: 1.252 ppm Count: 101 Average Difference: -0.364 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 93 Average Difference: -0.269 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 87 Average Difference: -0.149 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.038 0.627 RESID 6 (S): CA 58.745 58.745 58.114 0.631 RESID 6 (S): CB 63.870 63.870 63.188 0.682 RESID 7 (E): N 122.278 122.278 126.882 -4.604 RESID 7 (E): HA 4.728 4.728 4.498 0.230 RESID 7 (E): C 176.279 176.279 176.697 -0.418 RESID 7 (E): CA 56.894 56.894 56.254 0.640 RESID 7 (E): CB 30.209 30.209 29.392 0.817 RESID 7 (E): H 8.475 8.475 8.736 -0.261 RESID 8 (D): N 120.753 120.753 121.278 -0.525 RESID 8 (D): HA 4.709 4.709 4.430 0.279 RESID 8 (D): C 176.070 176.070 176.314 -0.244 RESID 8 (D): CA 54.366 54.366 55.309 -0.943 RESID 8 (D): CB 41.459 41.459 41.469 -0.010 RESID 8 (D): H 8.206 8.206 7.870 0.336 RESID 9 (D): N 121.430 121.430 118.361 3.069 RESID 9 (D): HA 4.703 4.703 4.403 0.300 RESID 9 (D): CA 54.444 54.444 54.827 -0.383 RESID 9 (D): CB 41.220 41.220 41.413 -0.193 RESID 9 (D): H 8.256 8.256 8.583 -0.327 RESID 11 (S): C 174.517 174.517 173.434 1.083 RESID 11 (S): CA 59.364 59.364 57.675 1.689 RESID 11 (S): CB 63.989 63.989 63.893 0.096 RESID 12 (A): N 125.500 125.500 124.251 1.249 RESID 12 (A): HA 4.356 4.356 5.188 -0.832 RESID 12 (A): C 177.811 177.811 176.477 1.334 RESID 12 (A): CA 52.815 52.815 51.364 1.451 RESID 12 (A): CB 19.204 19.204 19.998 -0.794 RESID 12 (A): H 8.087 8.087 8.792 -0.705 RESID 13 (I): N 119.045 119.045 117.379 1.666 RESID 13 (I): HA 4.193 4.193 4.992 -0.799 RESID 13 (I): CA 61.163 61.163 60.018 1.145 RESID 13 (I): CB 38.721 38.721 40.327 -1.606 RESID 13 (I): H 7.938 7.938 8.751 -0.813 RESID 14 (S): N 119.662 119.662 115.135 4.527 RESID 14 (S): H 8.339 8.339 8.397 -0.058 RESID 21 (A): HA 4.286 4.286 4.636 -0.350 RESID 21 (A): C 177.013 177.013 175.488 1.525 RESID 21 (A): CA 51.585 51.585 51.626 -0.041 RESID 21 (A): CB 19.339 19.339 20.224 -0.885 RESID 22 (A): N 124.579 124.579 124.020 0.559 RESID 22 (A): HA 4.725 4.725 4.612 0.113 RESID 22 (A): CA 50.310 50.310 50.695 -0.385 RESID 22 (A): CB 18.232 18.232 18.951 -0.719 RESID 22 (A): H 8.182 8.182 8.420 -0.238 RESID 28 (V): HA 4.135 4.135 4.495 -0.360 RESID 28 (V): C 175.779 175.779 175.413 0.366 RESID 28 (V): CA 62.167 62.167 61.405 0.762 RESID 28 (V): CB 32.681 32.681 33.302 -0.621 RESID 29 (K): N 126.858 126.858 125.977 0.881 RESID 29 (K): HA 4.712 4.712 4.579 0.133 RESID 29 (K): CA 54.135 54.135 54.623 -0.488 RESID 29 (K): CB 32.646 32.646 31.896 0.750 RESID 29 (K): H 8.346 8.346 8.275 0.071 RESID 30 (P): HA 4.402 4.402 4.377 0.025 RESID 30 (P): C 176.435 176.435 175.586 0.849 RESID 30 (P): CA 62.776 62.776 63.020 -0.244 RESID 30 (P): CB 32.154 32.154 32.319 -0.165 RESID 31 (A): N 124.680 124.680 124.132 0.548 RESID 31 (A): HA 4.347 4.347 4.390 -0.043 RESID 31 (A): C 176.860 176.860 177.294 -0.434 RESID 31 (A): CA 52.316 52.316 51.178 1.138 RESID 31 (A): CB 19.398 19.398 19.638 -0.240 RESID 31 (A): H 8.324 8.324 8.289 0.035 RESID 32 (A): N 125.011 125.011 123.339 1.672 RESID 32 (A): HA 4.736 4.736 4.600 0.136 RESID 32 (A): CA 50.487 50.487 49.806 0.681 RESID 32 (A): CB 18.203 18.203 18.830 -0.627 RESID 32 (A): H 8.246 8.246 8.292 -0.046 RESID 33 (P): HA 4.466 4.466 4.717 -0.251 RESID 33 (P): C 176.834 176.834 176.108 0.726 RESID 33 (P): CA 62.825 62.825 62.816 0.009 RESID 33 (P): CB 31.995 31.995 32.357 -0.362 RESID 34 (R): N 121.170 121.170 125.005 -3.835 RESID 34 (R): HA 4.386 4.386 4.291 0.095 RESID 34 (R): C 175.853 175.853 175.377 0.476 RESID 34 (R): CA 55.912 55.912 57.670 -1.758 RESID 34 (R): CB 31.672 31.672 31.326 0.346 RESID 34 (R): H 8.349 8.349 8.609 -0.260 RESID 35 (A): N 124.878 124.878 118.360 6.518 RESID 35 (A): HA 4.612 4.612 4.488 0.124 RESID 35 (A): C 176.170 176.170 175.209 0.961 RESID 35 (A): CA 51.566 51.566 50.942 0.624 RESID 35 (A): CB 20.722 20.722 21.728 -1.006 RESID 35 (A): H 8.008 8.008 7.664 0.344 RESID 36 (E): N 119.776 119.776 120.031 -0.255 RESID 36 (E): HA 4.431 4.431 4.514 -0.083 RESID 36 (E): C 174.618 174.618 175.048 -0.430 RESID 36 (E): CA 56.472 56.472 56.764 -0.292 RESID 36 (E): CB 31.124 31.124 30.091 1.033 RESID 36 (E): H 8.495 8.495 8.735 -0.240 RESID 37 (V): N 119.808 119.808 124.343 -4.535 RESID 37 (V): HA 4.902 4.902 5.116 -0.214 RESID 37 (V): C 174.285 174.285 174.811 -0.526 RESID 37 (V): CA 60.639 60.639 60.723 -0.084 RESID 37 (V): CB 34.612 34.612 35.264 -0.652 RESID 37 (V): H 8.494 8.494 8.742 -0.248 RESID 38 (R): N 124.534 124.534 124.049 0.485 RESID 38 (R): HA 4.926 4.926 5.300 -0.374 RESID 38 (R): C 174.239 174.239 174.074 0.165 RESID 38 (R): CA 55.092 55.092 54.146 0.946 RESID 38 (R): CB 34.190 34.190 33.259 0.931 RESID 38 (R): H 8.652 8.652 9.092 -0.440 RESID 39 (V): N 121.231 121.231 124.954 -3.723 RESID 39 (V): HA 4.798 4.798 4.882 -0.084 RESID 39 (V): C 173.357 173.357 174.700 -1.343 RESID 39 (V): CA 60.638 60.638 61.580 -0.942 RESID 39 (V): CB 34.294 34.294 31.765 2.529 RESID 39 (V): H 7.934 7.934 8.705 -0.771 RESID 40 (Y): N 122.262 122.262 128.430 -6.168 RESID 40 (Y): HA 5.154 5.154 5.103 0.051 RESID 40 (Y): C 175.124 175.124 175.138 -0.014 RESID 40 (Y): CA 55.540 55.540 56.517 -0.977 RESID 40 (Y): CB 42.223 42.223 41.467 0.756 RESID 40 (Y): H 9.343 9.343 8.968 0.375 RESID 41 (N): N 121.684 121.684 121.752 -0.068 RESID 41 (N): HA 5.032 5.032 5.348 -0.316 RESID 41 (N): C 176.301 176.301 175.828 0.473 RESID 41 (N): CA 52.635 52.635 52.310 0.325 RESID 41 (N): CB 39.836 39.836 39.791 0.045 RESID 41 (N): H 9.287 9.287 8.526 0.761 RESID 42 (I): N 119.462 119.462 125.266 -5.804 RESID 42 (I): HA 5.450 5.450 4.236 1.214 RESID 42 (I): C 176.450 176.450 176.035 0.415 RESID 42 (I): CA 60.513 60.513 63.131 -2.618 RESID 42 (I): CB 38.597 38.597 38.556 0.041 RESID 42 (I): H 8.541 8.541 8.407 0.134 RESID 43 (S): N 118.212 118.212 115.597 2.615 RESID 43 (S): HA 4.729 4.729 4.458 0.271 RESID 43 (S): CA 58.598 58.598 59.316 -0.718 RESID 43 (S): CB 66.262 66.262 64.355 1.907 RESID 43 (S): H 8.142 8.142 7.529 0.613 RESID 44 (G): C 174.414 174.414 174.710 -0.296 RESID 44 (G): CA 45.379 45.379 45.359 0.020 RESID 45 (T): N 116.371 116.371 116.500 -0.129 RESID 45 (T): HA 4.384 4.384 4.190 0.194 RESID 45 (T): CA 61.814 61.814 64.653 -2.839 RESID 45 (T): CB 69.787 69.787 69.309 0.478 RESID 45 (T): H 8.298 8.298 7.859 0.439 RESID 47 (G): C 175.691 175.691 175.152 0.539 RESID 47 (G): CA 46.191 46.191 45.516 0.675 RESID 48 (A): N 121.957 121.957 123.948 -1.991 RESID 48 (A): HA 4.029 4.029 4.207 -0.178 RESID 48 (A): CA 55.402 55.402 54.024 1.378 RESID 48 (A): CB 18.492 18.492 18.297 0.195 RESID 48 (A): H 7.511 7.511 8.212 -0.701 RESID 49 (A): HA 3.984 3.984 4.033 -0.049 RESID 49 (A): C 178.073 178.073 178.836 -0.763 RESID 49 (A): CA 54.861 54.861 54.344 0.517 RESID 49 (A): CB 18.689 18.689 18.496 0.193 RESID 50 (A): N 122.654 122.654 119.956 2.698 RESID 50 (A): HA 3.989 3.989 3.909 0.080 RESID 50 (A): C 179.642 179.642 179.314 0.328 RESID 50 (A): CA 55.851 55.851 54.850 1.000 RESID 50 (A): CB 17.788 17.788 18.483 -0.695 RESID 50 (A): H 7.965 7.965 7.649 0.316 RESID 51 (R): N 116.659 116.659 117.741 -1.082 RESID 51 (R): HA 4.191 4.191 4.164 0.027 RESID 51 (R): C 179.931 179.931 178.913 1.018 RESID 51 (R): CA 59.512 59.512 58.672 0.840 RESID 51 (R): CB 30.463 30.463 29.640 0.823 RESID 51 (R): H 7.982 7.982 7.652 0.330 RESID 52 (T): N 117.745 117.745 112.284 5.461 RESID 52 (T): HA 4.162 4.162 4.091 0.071 RESID 52 (T): C 175.626 175.626 175.904 -0.278 RESID 52 (T): CA 68.565 68.565 65.509 3.056 RESID 52 (T): CB 70.787 70.787 68.130 2.657 RESID 52 (T): H 7.661 7.661 7.528 0.133 RESID 53 (A): N 123.939 123.939 124.777 -0.838 RESID 53 (A): HA 3.886 3.886 4.063 -0.177 RESID 53 (A): C 179.013 179.013 178.662 0.351 RESID 53 (A): CA 56.197 56.197 54.643 1.554 RESID 53 (A): CB 18.717 18.717 18.930 -0.213 RESID 53 (A): H 8.805 8.805 7.296 1.509 RESID 54 (D): N 118.351 118.351 119.037 -0.686 RESID 54 (D): HA 4.432 4.432 4.239 0.193 RESID 54 (D): C 179.376 179.376 178.705 0.671 RESID 54 (D): CA 58.007 58.007 57.399 0.608 RESID 54 (D): CB 40.242 40.242 40.962 -0.720 RESID 54 (D): H 8.327 8.327 8.147 0.180 RESID 55 (R): N 121.120 121.120 118.744 2.376 RESID 55 (R): HA 4.175 4.175 4.095 0.080 RESID 55 (R): C 179.550 179.550 178.973 0.577 RESID 55 (R): CA 59.285 59.285 59.096 0.189 RESID 55 (R): CB 30.320 30.320 30.310 0.010 RESID 55 (R): H 7.723 7.723 7.799 -0.076 RESID 56 (L): N 118.659 118.659 119.727 -1.068 RESID 56 (L): HA 4.332 4.332 4.120 0.212 RESID 56 (L): C 179.305 179.305 178.212 1.093 RESID 56 (L): CA 57.437 57.437 57.407 0.030 RESID 56 (L): CB 41.287 41.287 41.585 -0.298 RESID 56 (L): H 8.215 8.215 7.579 0.636 RESID 57 (K): N 122.713 122.713 120.054 2.659 RESID 57 (K): HA 4.513 4.513 3.558 0.955 RESID 57 (K): C 181.436 181.436 178.951 2.485 RESID 57 (K): CA 60.004 60.004 59.094 0.910 RESID 57 (K): CB 32.437 32.437 31.997 0.440 RESID 57 (K): H 8.914 8.914 7.843 1.071 RESID 58 (A): N 122.423 122.423 121.584 0.839 RESID 58 (A): HA 4.210 4.210 4.306 -0.096 RESID 58 (A): C 178.516 178.516 178.676 -0.160 RESID 58 (A): CA 55.069 55.069 54.242 0.827 RESID 58 (A): CB 17.909 17.909 18.331 -0.422 RESID 58 (A): H 8.026 8.026 7.588 0.438 RESID 59 (A): N 118.347 118.347 119.140 -0.793 RESID 59 (A): HA 4.486 4.486 4.360 0.126 RESID 59 (A): C 176.797 176.797 177.011 -0.214 RESID 59 (A): CA 51.758 51.758 51.825 -0.067 RESID 59 (A): CB 19.369 19.369 19.299 0.070 RESID 59 (A): H 7.413 7.413 7.662 -0.249 RESID 60 (G): N 104.918 104.918 106.423 -1.505 RESID 60 (G): C 174.741 174.741 173.796 0.945 RESID 60 (G): CA 45.236 45.236 44.615 0.621 RESID 60 (G): H 7.694 7.694 7.709 -0.015 RESID 61 (F): N 118.862 118.862 118.022 0.840 RESID 61 (F): HA 4.495 4.495 4.414 0.081 RESID 61 (F): C 175.204 175.204 175.170 0.034 RESID 61 (F): CA 58.483 58.483 56.298 2.185 RESID 61 (F): CB 39.163 39.163 38.437 0.726 RESID 61 (F): H 7.879 7.879 7.997 -0.118 RESID 62 (T): N 121.319 121.319 116.544 4.775 RESID 62 (T): HA 4.303 4.303 4.051 0.252 RESID 62 (T): C 173.073 173.073 174.492 -1.419 RESID 62 (T): CA 69.389 69.389 64.865 4.524 RESID 62 (T): CB 62.478 62.478 69.712 -7.234 RESID 62 (T): H 9.493 9.493 8.149 1.344 RESID 63 (V): N 128.406 128.406 121.563 6.843 RESID 63 (V): HA 4.660 4.660 4.487 0.173 RESID 63 (V): C 177.267 177.267 174.268 2.999 RESID 63 (V): CA 60.099 60.099 61.193 -1.094 RESID 63 (V): CB 32.572 32.572 35.274 -2.702 RESID 63 (V): H 8.293 8.293 7.574 0.719 RESID 64 (T): N 118.495 118.495 122.707 -4.212 RESID 64 (T): HA 4.350 4.350 5.276 -0.926 RESID 64 (T): CA 62.182 62.182 61.434 0.748 RESID 64 (T): CB 69.143 69.143 70.719 -1.576 RESID 64 (T): H 8.770 8.770 8.797 -0.027 RESID 65 (D): HA 4.301 4.301 4.951 -0.650 RESID 65 (D): C 173.778 173.778 174.190 -0.412 RESID 65 (D): CA 54.287 54.287 52.615 1.672 RESID 65 (D): CB 44.018 44.018 43.917 0.101 RESID 66 (V): N 121.705 121.705 122.011 -0.306 RESID 66 (V): HA 4.863 4.863 4.946 -0.083 RESID 66 (V): C 176.234 176.234 175.763 0.471 RESID 66 (V): CA 60.597 60.597 60.696 -0.099 RESID 66 (V): CB 34.120 34.120 34.535 -0.415 RESID 66 (V): H 7.849 7.849 8.339 -0.490 RESID 67 (G): N 112.050 112.050 112.782 -0.732 RESID 67 (G): CA 45.618 45.618 44.554 1.064 RESID 67 (G): H 8.151 8.151 8.459 -0.308 RESID 68 (N): C 173.771 173.771 173.772 -0.001 RESID 68 (N): CA 53.062 53.062 52.722 0.340 RESID 68 (N): CB 39.832 39.832 41.539 -1.707 RESID 69 (L): N 121.003 121.003 123.507 -2.504 RESID 69 (L): HA 4.537 4.537 4.748 -0.211 RESID 69 (L): C 174.751 174.751 174.902 -0.151 RESID 69 (L): CA 53.925 53.925 54.964 -1.038 RESID 69 (L): CB 47.313 47.313 45.770 1.543 RESID 69 (L): H 8.276 8.276 8.646 -0.370 RESID 70 (S): N 116.269 116.269 121.628 -5.359 RESID 70 (S): C 173.777 173.777 173.017 0.760 RESID 70 (S): CA 56.923 56.923 57.959 -1.036 RESID 70 (S): CB 63.219 63.219 62.779 0.440 RESID 70 (S): H 8.122 8.122 8.582 -0.460 RESID 71 (L): N 127.999 127.999 130.801 -2.802 RESID 71 (L): HA 4.756 4.756 4.885 -0.129 RESID 71 (L): CA 52.165 52.165 51.258 0.908 RESID 71 (L): CB 44.179 44.179 43.987 0.192 RESID 71 (L): H 8.293 8.293 8.077 0.216 RESID 72 (P): HA 4.360 4.360 4.275 0.085 RESID 72 (P): C 176.922 176.922 176.555 0.367 RESID 72 (P): CA 64.244 64.244 64.843 -0.599 RESID 72 (P): CB 32.466 32.466 31.705 0.761 RESID 73 (D): N 115.106 115.106 114.936 0.170 RESID 73 (D): HA 4.558 4.558 4.457 0.101 RESID 73 (D): C 175.809 175.809 174.969 0.840 RESID 73 (D): CA 55.145 55.145 53.807 1.338 RESID 73 (D): CB 40.778 40.778 39.855 0.923 RESID 73 (D): H 8.431 8.431 8.504 -0.073 RESID 74 (V): N 122.218 122.218 120.416 1.802 RESID 74 (V): HA 3.966 3.966 4.339 -0.373 RESID 74 (V): C 175.339 175.339 175.177 0.162 RESID 74 (V): CA 63.871 63.871 61.990 1.881 RESID 74 (V): CB 32.075 32.075 32.339 -0.264 RESID 74 (V): H 7.468 7.468 7.476 -0.008 RESID 75 (A): N 128.630 128.630 129.902 -1.272 RESID 75 (A): HA 4.425 4.425 4.625 -0.200 RESID 75 (A): C 176.404 176.404 176.584 -0.180 RESID 75 (A): CA 52.427 52.427 51.990 0.437 RESID 75 (A): CB 20.471 20.471 19.904 0.567 RESID 75 (A): H 8.581 8.581 8.811 -0.230 RESID 76 (A): N 120.481 120.481 121.626 -1.145 RESID 76 (A): HA 4.657 4.657 4.547 0.110 RESID 76 (A): C 175.925 175.925 175.113 0.812 RESID 76 (A): CA 50.995 50.995 52.144 -1.149 RESID 76 (A): CB 22.365 22.365 20.434 1.931 RESID 76 (A): H 7.438 7.438 7.639 -0.201 RESID 77 (T): N 121.464 121.464 117.637 3.827 RESID 77 (T): HA 4.734 4.734 4.440 0.294 RESID 77 (T): C 174.143 174.143 173.956 0.187 RESID 77 (T): CA 63.914 63.914 62.586 1.328 RESID 77 (T): CB 70.070 70.070 68.493 1.577 RESID 77 (T): H 8.390 8.390 8.354 0.036 RESID 78 (T): N 123.538 123.538 124.067 -0.529 RESID 78 (T): HA 4.644 4.644 4.765 -0.121 RESID 78 (T): C 181.684 181.684 172.187 9.497 RESID 78 (T): CA 62.511 62.511 61.295 1.216 RESID 78 (T): CB 72.846 72.846 72.788 0.058 RESID 78 (T): H 8.355 8.355 8.430 -0.075 RESID 79 (V): N 126.455 126.455 124.179 2.276 RESID 79 (V): HA 4.596 4.596 3.983 0.613 RESID 79 (V): C 173.702 173.702 174.594 -0.892 RESID 79 (V): CA 60.385 60.385 62.185 -1.800 RESID 79 (V): CB 33.089 33.089 31.433 1.656 RESID 79 (V): H 8.685 8.685 8.562 0.123 RESID 80 (Y): N 123.574 123.574 128.129 -4.555 RESID 80 (Y): HA 6.400 6.400 5.221 1.179 RESID 80 (Y): C 176.410 176.410 175.671 0.739 RESID 80 (Y): CA 56.608 56.608 55.582 1.026 RESID 80 (Y): CB 42.567 42.567 39.543 3.024 RESID 80 (Y): H 9.702 9.702 8.541 1.161 RESID 81 (Y): N 117.754 117.754 119.844 -2.090 RESID 81 (Y): HA 5.474 5.474 5.083 0.391 RESID 81 (Y): C 173.237 173.237 174.445 -1.208 RESID 81 (Y): CA 55.498 55.498 55.859 -0.361 RESID 81 (Y): CB 42.249 42.249 39.964 2.285 RESID 81 (Y): H 8.221 8.221 8.244 -0.023 RESID 82 (T): N 111.056 111.056 115.315 -4.259 RESID 82 (T): HA 4.724 4.724 4.363 0.361 RESID 82 (T): C 174.521 174.521 175.160 -0.639 RESID 82 (T): CA 60.896 60.896 62.243 -1.347 RESID 82 (T): CB 71.506 71.506 69.915 1.591 RESID 82 (T): H 8.245 8.245 8.478 -0.233 RESID 83 (E): N 117.058 117.058 122.702 -5.644 RESID 83 (E): HA 4.477 4.477 4.452 0.025 RESID 83 (E): C 176.152 176.152 175.997 0.155 RESID 83 (E): CA 57.179 57.179 55.955 1.224 RESID 83 (E): CB 28.714 28.714 29.105 -0.391 RESID 83 (E): H 8.772 8.772 8.788 -0.016 RESID 84 (V): N 123.039 123.039 120.457 2.582 RESID 84 (V): HA 3.894 3.894 3.872 0.022 RESID 84 (V): C 177.170 177.170 176.347 0.823 RESID 84 (V): CA 63.678 63.678 63.363 0.315 RESID 84 (V): CB 32.474 32.474 30.397 2.077 RESID 84 (V): H 7.818 7.818 7.580 0.238 RESID 85 (E): N 129.351 129.351 127.120 2.231 RESID 85 (E): HA 3.892 3.892 3.970 -0.078 RESID 85 (E): CA 59.005 59.005 58.321 0.684 RESID 85 (E): CB 29.523 29.523 28.778 0.745 RESID 85 (E): H 8.796 8.796 8.670 0.126 RESID 86 (G): C 176.321 176.321 174.948 1.373 RESID 86 (G): CA 45.876 45.876 45.313 0.563 RESID 87 (E): N 121.773 121.773 121.444 0.329 RESID 87 (E): HA 3.948 3.948 4.084 -0.136 RESID 87 (E): C 178.276 178.276 177.953 0.323 RESID 87 (E): CA 61.762 61.762 58.077 3.685 RESID 87 (E): CB 30.096 30.096 29.301 0.795 RESID 87 (E): H 8.133 8.133 8.444 -0.311 RESID 88 (R): N 121.466 121.466 118.074 3.392 RESID 88 (R): HA 3.362 3.362 3.633 -0.271 RESID 88 (R): C 177.229 177.229 177.459 -0.230 RESID 88 (R): CA 59.493 59.493 58.667 0.826 RESID 88 (R): CB 29.059 29.059 28.666 0.393 RESID 88 (R): H 9.132 9.132 8.338 0.794 RESID 89 (A): N 119.527 119.527 121.086 -1.559 RESID 89 (A): HA 4.183 4.183 4.393 -0.210 RESID 89 (A): C 181.949 181.949 179.198 2.751 RESID 89 (A): CA 55.282 55.282 54.767 0.515 RESID 89 (A): CB 18.128 18.128 18.095 0.033 RESID 89 (A): H 8.388 8.388 7.559 0.829 RESID 90 (T): N 115.279 115.279 114.993 0.286 RESID 90 (T): HA 4.146 4.146 4.076 0.070 RESID 90 (T): C 175.118 175.118 176.191 -1.073 RESID 90 (T): CA 66.607 66.607 66.369 0.238 RESID 90 (T): CB 68.971 68.971 68.670 0.301 RESID 90 (T): H 7.640 7.640 7.332 0.308 RESID 91 (A): N 124.784 124.784 122.947 1.837 RESID 91 (A): HA 3.769 3.769 4.074 -0.305 RESID 91 (A): C 178.546 178.546 178.792 -0.246 RESID 91 (A): CA 55.552 55.552 54.292 1.260 RESID 91 (A): CB 19.253 19.253 18.281 0.972 RESID 91 (A): H 9.095 9.095 7.544 1.551 RESID 92 (D): N 118.310 118.310 120.110 -1.800 RESID 92 (D): HA 4.417 4.417 4.262 0.155 RESID 92 (D): C 179.053 179.053 178.226 0.827 RESID 92 (D): CA 57.642 57.642 57.810 -0.168 RESID 92 (D): CB 40.429 40.429 40.470 -0.041 RESID 92 (D): H 8.898 8.898 8.210 0.688 RESID 93 (A): N 122.980 122.980 121.333 1.647 RESID 93 (A): HA 4.274 4.274 4.055 0.219 RESID 93 (A): C 180.933 180.933 179.852 1.081 RESID 93 (A): CA 55.575 55.575 55.002 0.573 RESID 93 (A): CB 18.176 18.176 18.454 -0.278 RESID 93 (A): H 7.424 7.424 7.536 -0.112 RESID 94 (V): N 123.968 123.968 118.431 5.537 RESID 94 (V): HA 2.944 2.944 3.695 -0.751 RESID 94 (V): C 178.269 178.269 178.136 0.133 RESID 94 (V): CA 66.399 66.399 66.681 -0.282 RESID 94 (V): CB 30.703 30.703 31.600 -0.897 RESID 94 (V): H 8.808 8.808 7.354 1.454 RESID 95 (G): N 108.282 108.282 106.590 1.692 RESID 95 (G): C 176.440 176.440 176.006 0.434 RESID 95 (G): CA 47.919 47.919 47.275 0.644 RESID 95 (G): H 9.355 9.355 8.368 0.987 RESID 96 (R): N 120.852 120.852 118.030 2.822 RESID 96 (R): HA 4.203 4.203 4.264 -0.061 RESID 96 (R): C 179.101 179.101 177.725 1.376 RESID 96 (R): CA 59.210 59.210 58.079 1.131 RESID 96 (R): CB 30.534 30.534 30.486 0.048 RESID 96 (R): H 8.112 8.112 7.578 0.534 RESID 97 (T): N 117.170 117.170 114.621 2.549 RESID 97 (T): HA 3.986 3.986 4.184 -0.198 RESID 97 (T): C 175.451 175.451 175.523 -0.072 RESID 97 (T): CA 66.867 66.867 65.107 1.760 RESID 97 (T): CB 68.205 68.205 69.341 -1.136 RESID 97 (T): H 7.854 7.854 7.865 -0.011 RESID 98 (L): N 115.294 115.294 119.751 -4.457 RESID 98 (L): HA 4.305 4.305 4.445 -0.140 RESID 98 (L): C 177.537 177.537 177.015 0.522 RESID 98 (L): CA 54.583 54.583 54.785 -0.202 RESID 98 (L): CB 43.373 43.373 43.400 -0.027 RESID 98 (L): H 7.855 7.855 7.943 -0.088 RESID 99 (G): N 111.931 111.931 106.385 5.546 RESID 99 (G): C 173.997 173.997 173.862 0.135 RESID 99 (G): CA 46.993 46.993 44.985 2.008 RESID 99 (G): H 8.101 8.101 7.746 0.355 RESID 100 (A): N 121.739 121.739 121.405 0.334 RESID 100 (A): HA 4.737 4.737 4.976 -0.239 RESID 100 (A): C 175.351 175.351 175.804 -0.453 RESID 100 (A): CA 50.406 50.406 50.695 -0.289 RESID 100 (A): CB 23.959 23.959 21.297 2.662 RESID 100 (A): H 8.033 8.033 7.457 0.576 RESID 101 (A): N 122.895 122.895 121.629 1.266 RESID 101 (A): HA 4.209 4.209 4.628 -0.419 RESID 101 (A): C 175.179 175.179 175.748 -0.569 RESID 101 (A): CA 52.737 52.737 52.116 0.621 RESID 101 (A): CB 19.814 19.814 19.654 0.161 RESID 101 (A): H 7.782 7.782 8.532 -0.750 RESID 102 (V): N 120.035 120.035 116.513 3.522 RESID 102 (V): HA 5.054 5.054 5.101 -0.047 RESID 102 (V): C 176.587 176.587 175.171 1.416 RESID 102 (V): CA 60.988 60.988 59.673 1.315 RESID 102 (V): CB 33.725 33.725 35.702 -1.977 RESID 102 (V): H 7.872 7.872 8.075 -0.203 RESID 103 (E): N 126.469 126.469 123.311 3.158 RESID 103 (E): HA 4.879 4.879 4.649 0.230 RESID 103 (E): C 174.343 174.343 174.599 -0.256 RESID 103 (E): CA 54.351 54.351 54.070 0.281 RESID 103 (E): CB 35.595 35.595 33.963 1.632 RESID 103 (E): H 9.215 9.215 8.560 0.655 RESID 104 (L): N 123.109 123.109 121.610 1.499 RESID 104 (L): HA 3.591 3.591 3.859 -0.268 RESID 104 (L): C 178.379 178.379 177.719 0.660 RESID 104 (L): CA 54.920 54.920 54.922 -0.002 RESID 104 (L): CB 42.910 42.910 43.215 -0.305 RESID 104 (L): H 8.273 8.273 8.469 -0.196 RESID 105 (R): N 119.790 119.790 119.175 0.615 RESID 105 (R): HA 4.261 4.261 4.095 0.166 RESID 105 (R): C 177.043 177.043 176.848 0.195 RESID 105 (R): CA 59.310 59.310 55.963 3.347 RESID 105 (R): CB 32.077 32.077 28.144 3.933 RESID 105 (R): H 8.300 8.300 8.415 -0.115 RESID 106 (L): N 122.431 122.431 120.070 2.361 RESID 106 (L): HA 4.398 4.398 4.186 0.212 RESID 106 (L): CA 54.701 54.701 58.143 -3.442 RESID 106 (L): CB 42.469 42.469 38.766 3.703 RESID 106 (L): H 8.026 8.026 7.305 0.721 RESID 107 (P): HA 4.239 4.239 4.069 0.170 RESID 107 (P): C 179.627 179.627 178.043 1.584 RESID 107 (P): CA 65.898 65.898 64.897 1.001 RESID 107 (P): CB 31.519 31.519 31.271 0.248 RESID 108 (E): N 116.744 116.744 116.581 0.163 RESID 108 (E): HA 4.098 4.098 3.841 0.257 RESID 108 (E): C 176.957 176.957 178.385 -1.428 RESID 108 (E): CA 59.584 59.584 58.781 0.803 RESID 108 (E): CB 29.157 29.157 28.925 0.232 RESID 108 (E): H 9.605 9.605 8.219 1.386 RESID 109 (L): N 116.575 116.575 120.464 -3.889 RESID 109 (L): HA 4.530 4.530 4.369 0.161 RESID 109 (L): C 177.894 177.894 177.694 0.200 RESID 109 (L): CA 53.489 53.489 56.436 -2.947 RESID 109 (L): CB 42.241 42.241 41.728 0.513 RESID 109 (L): H 7.630 7.630 7.670 -0.040 RESID 110 (S): N 117.031 117.031 115.224 1.807 RESID 110 (S): HA 3.943 3.943 4.138 -0.195 RESID 110 (S): C 174.273 174.273 175.472 -1.199 RESID 110 (S): CA 59.543 59.543 60.980 -1.437 RESID 110 (S): CB 63.609 63.609 63.472 0.137 RESID 110 (S): H 7.757 7.757 7.816 -0.059 RESID 111 (D): N 117.804 117.804 117.279 0.525 RESID 111 (D): HA 4.582 4.582 4.790 -0.208 RESID 111 (D): C 176.760 176.760 175.439 1.321 RESID 111 (D): CA 53.976 53.976 54.469 -0.493 RESID 111 (D): CB 40.183 40.183 43.106 -2.923 RESID 111 (D): H 8.315 8.315 7.779 0.536 RESID 112 (Q): N 119.300 119.300 118.322 0.978 RESID 112 (Q): HA 4.300 4.300 4.270 0.030 RESID 112 (Q): CA 55.014 55.014 55.921 -0.907 RESID 112 (Q): CB 26.568 26.568 27.235 -0.667 RESID 112 (Q): H 7.212 7.212 8.146 -0.934 RESID 114 (P): HA 4.527 4.527 4.393 0.134 RESID 114 (P): C 175.464 175.464 176.141 -0.677 RESID 114 (P): CA 64.069 64.069 62.859 1.210 RESID 114 (P): CB 32.447 32.447 31.528 0.919 RESID 115 (G): N 113.817 113.817 110.241 3.576 RESID 115 (G): C 173.552 173.552 173.479 0.073 RESID 115 (G): CA 43.953 43.953 44.380 -0.427 RESID 115 (G): H 8.443 8.443 8.093 0.350 RESID 116 (V): N 122.049 122.049 121.677 0.372 RESID 116 (V): HA 4.131 4.131 4.115 0.016 RESID 116 (V): C 174.533 174.533 176.212 -1.679 RESID 116 (V): CA 63.916 63.916 64.679 -0.763 RESID 116 (V): CB 32.342 32.342 31.961 0.381 RESID 116 (V): H 8.957 8.957 8.217 0.740 RESID 117 (I): N 126.102 126.102 124.257 1.845 RESID 117 (I): HA 4.939 4.939 5.166 -0.227 RESID 117 (I): C 174.181 174.181 174.843 -0.662 RESID 117 (I): CA 60.069 60.069 59.230 0.840 RESID 117 (I): CB 42.368 42.368 39.093 3.275 RESID 117 (I): H 7.863 7.863 8.404 -0.541 RESID 118 (V): N 127.665 127.665 128.507 -0.842 RESID 118 (V): HA 4.924 4.924 4.371 0.553 RESID 118 (V): C 175.224 175.224 174.059 1.165 RESID 118 (V): CA 60.580 60.580 60.377 0.203 RESID 118 (V): CB 33.945 33.945 32.844 1.101 RESID 118 (V): H 9.348 9.348 8.552 0.796 RESID 119 (V): N 121.828 121.828 129.612 -7.784 RESID 119 (V): HA 5.563 5.563 5.378 0.185 RESID 119 (V): C 174.425 174.425 175.248 -0.823 RESID 119 (V): CA 58.691 58.691 60.400 -1.709 RESID 119 (V): CB 32.886 32.886 33.469 -0.583 RESID 119 (V): H 9.096 9.096 8.374 0.722 RESID 120 (V): N 120.260 120.260 127.450 -7.190 RESID 120 (V): HA 4.818 4.818 4.324 0.494 RESID 120 (V): C 175.649 175.649 175.295 0.354 RESID 120 (V): CA 60.631 60.631 61.255 -0.624 RESID 120 (V): CB 34.550 34.550 33.556 0.994 RESID 120 (V): H 8.809 8.809 8.345 0.464 RESID 121 (T): N 114.564 114.564 117.982 -3.418 RESID 121 (T): HA 4.428 4.428 4.498 -0.070 RESID 121 (T): C 173.833 173.833 173.634 0.199 RESID 121 (T): CA 60.834 60.834 60.090 0.744 RESID 121 (T): CB 69.413 69.413 70.148 -0.735 RESID 121 (T): H 7.859 7.859 8.327 -0.468 N HA C CA CB H RESID 7 (E): -4.604 0.230 -0.418 0.640 0.817 -0.261 RESID 8 (D): -0.525 0.279 -0.244 -0.943 -0.010 0.336 RESID 9 (D): 3.069 0.300 ----- -0.383 -0.193 -0.327 RESID 11 (S): ----- ----- 1.083 1.689 0.096 ----- RESID 12 (A): 1.249 -0.832 1.334 1.451 -0.794 -0.705 RESID 13 (I): 1.666 -0.799 ----- 1.145 -1.606 -0.813 RESID 14 (S): 4.527 ----- ----- ----- ----- -0.058 RESID 21 (A): ----- -0.350 1.525 -0.041 -0.885 ----- RESID 22 (A): 0.559 0.113 ----- -0.385 -0.719 -0.238 RESID 28 (V): ----- -0.360 0.366 0.762 -0.621 ----- RESID 29 (K): 0.881 0.133 ----- -0.488 0.750 0.071 RESID 30 (P): ----- 0.025 0.849 -0.244 -0.165 ----- RESID 31 (A): 0.548 -0.043 -0.434 1.138 -0.240 0.035 RESID 32 (A): 1.672 0.136 ----- 0.681 -0.627 -0.046 RESID 33 (P): ----- -0.251 0.726 0.009 -0.362 ----- RESID 34 (R): -3.835 0.095 0.476 -1.758 0.346 -0.260 RESID 35 (A): 6.518 0.124 0.961 0.624 -1.006 0.344 RESID 36 (E): -0.255 -0.083 -0.430 -0.292 1.033 -0.240 RESID 37 (V): -4.535 -0.214 -0.526 -0.084 -0.652 -0.248 RESID 38 (R): 0.485 -0.374 0.165 0.946 0.931 -0.440 RESID 39 (V): -3.723 -0.084 -1.343 -0.942 2.529 -0.771 RESID 40 (Y): -6.168 0.051 -0.014 -0.977 0.756 0.375 RESID 41 (N): -0.068 -0.316 0.473 0.325 0.045 0.761 RESID 42 (I): -5.804 1.214 0.415 -2.618 0.041 0.134 RESID 43 (S): 2.615 0.271 ----- -0.718 1.907 0.613 RESID 44 (G): ----- ----- -0.296 0.020 ----- ----- RESID 45 (T): -0.129 0.194 ----- -2.839 0.478 0.439 RESID 47 (G): ----- ----- 0.539 0.675 ----- ----- RESID 48 (A): -1.991 -0.178 ----- 1.378 0.195 -0.701 RESID 49 (A): ----- -0.049 -0.763 0.517 0.193 ----- RESID 50 (A): 2.698 0.080 0.328 1.000 -0.695 0.316 RESID 51 (R): -1.082 0.027 1.018 0.840 0.823 0.330 RESID 52 (T): 5.461 0.071 -0.278 3.056 2.657 0.133 RESID 53 (A): -0.838 -0.177 0.351 1.554 -0.213 1.509 RESID 54 (D): -0.686 0.193 0.671 0.608 -0.720 0.180 RESID 55 (R): 2.376 0.080 0.577 0.189 0.010 -0.076 RESID 56 (L): -1.068 0.212 1.093 0.030 -0.298 0.636 RESID 57 (K): 2.659 0.955 2.485 0.910 0.440 1.071 RESID 58 (A): 0.839 -0.096 -0.160 0.827 -0.422 0.438 RESID 59 (A): -0.793 0.126 -0.214 -0.067 0.070 -0.249 RESID 60 (G): -1.505 ----- 0.945 0.621 ----- -0.015 RESID 61 (F): 0.840 0.081 0.034 2.185 0.726 -0.118 RESID 62 (T): 4.775 0.252 -1.419 4.524 -7.234 1.344 RESID 63 (V): 6.843 0.173 2.999 -1.094 -2.702 0.719 RESID 64 (T): -4.212 -0.926 ----- 0.748 -1.576 -0.027 RESID 65 (D): ----- -0.650 -0.412 1.672 0.101 ----- RESID 66 (V): -0.306 -0.083 0.471 -0.099 -0.415 -0.490 RESID 67 (G): -0.732 ----- ----- 1.064 ----- -0.308 RESID 68 (N): ----- ----- -0.001 0.340 -1.707 ----- RESID 69 (L): -2.504 -0.211 -0.151 -1.038 1.543 -0.370 RESID 70 (S): -5.359 ----- 0.760 -1.036 0.440 -0.460 RESID 71 (L): -2.802 -0.129 ----- 0.908 0.192 0.216 RESID 72 (P): ----- 0.085 0.367 -0.599 0.761 ----- RESID 73 (D): 0.170 0.101 0.840 1.338 0.923 -0.073 RESID 74 (V): 1.802 -0.373 0.162 1.881 -0.264 -0.008 RESID 75 (A): -1.272 -0.200 -0.180 0.437 0.567 -0.230 RESID 76 (A): -1.145 0.110 0.812 -1.149 1.931 -0.201 RESID 77 (T): 3.827 0.294 0.187 1.328 1.577 0.036 RESID 78 (T): -0.529 -0.121 9.497 1.216 0.058 -0.075 RESID 79 (V): 2.276 0.613 -0.892 -1.800 1.656 0.123 RESID 80 (Y): -4.555 1.179 0.739 1.026 3.024 1.161 RESID 81 (Y): -2.090 0.391 -1.208 -0.361 2.285 -0.023 RESID 82 (T): -4.259 0.361 -0.639 -1.347 1.591 -0.233 RESID 83 (E): -5.644 0.025 0.155 1.224 -0.391 -0.016 RESID 84 (V): 2.582 0.022 0.823 0.315 2.077 0.238 RESID 85 (E): 2.231 -0.078 ----- 0.684 0.745 0.126 RESID 86 (G): ----- ----- 1.373 0.563 ----- ----- RESID 87 (E): 0.329 -0.136 0.323 3.685 0.795 -0.311 RESID 88 (R): 3.392 -0.271 -0.230 0.826 0.393 0.794 RESID 89 (A): -1.559 -0.210 2.751 0.515 0.033 0.829 RESID 90 (T): 0.286 0.070 -1.073 0.238 0.301 0.308 RESID 91 (A): 1.837 -0.305 -0.246 1.260 0.972 1.551 RESID 92 (D): -1.800 0.155 0.827 -0.168 -0.041 0.688 RESID 93 (A): 1.647 0.219 1.081 0.573 -0.278 -0.112 RESID 94 (V): 5.537 -0.751 0.133 -0.282 -0.897 1.454 RESID 95 (G): 1.692 ----- 0.434 0.644 ----- 0.987 RESID 96 (R): 2.822 -0.061 1.376 1.131 0.048 0.534 RESID 97 (T): 2.549 -0.198 -0.072 1.760 -1.136 -0.011 RESID 98 (L): -4.457 -0.140 0.522 -0.202 -0.027 -0.088 RESID 99 (G): 5.546 ----- 0.135 2.008 ----- 0.355 RESID 100 (A): 0.334 -0.239 -0.453 -0.289 2.662 0.576 RESID 101 (A): 1.266 -0.419 -0.569 0.621 0.161 -0.750 RESID 102 (V): 3.522 -0.047 1.416 1.315 -1.977 -0.203 RESID 103 (E): 3.158 0.230 -0.256 0.281 1.632 0.655 RESID 104 (L): 1.499 -0.268 0.660 -0.002 -0.305 -0.196 RESID 105 (R): 0.615 0.166 0.195 3.347 3.933 -0.115 RESID 106 (L): 2.361 0.212 ----- -3.442 3.703 0.721 RESID 107 (P): ----- 0.170 1.584 1.001 0.248 ----- RESID 108 (E): 0.163 0.257 -1.428 0.803 0.232 1.386 RESID 109 (L): -3.889 0.161 0.200 -2.947 0.513 -0.040 RESID 110 (S): 1.807 -0.195 -1.199 -1.437 0.137 -0.059 RESID 111 (D): 0.525 -0.208 1.321 -0.493 -2.923 0.536 RESID 112 (Q): 0.978 0.030 ----- -0.907 -0.667 -0.934 RESID 114 (P): ----- 0.134 -0.677 1.210 0.919 ----- RESID 115 (G): 3.576 ----- 0.073 -0.427 ----- 0.350 RESID 116 (V): 0.372 0.016 -1.679 -0.763 0.381 0.740 RESID 117 (I): 1.845 -0.227 -0.662 0.840 3.275 -0.541 RESID 118 (V): -0.842 0.553 1.165 0.203 1.101 0.796 RESID 119 (V): -7.784 0.185 -0.823 -1.709 -0.583 0.722 RESID 120 (V): -7.190 0.494 0.354 -0.624 0.994 0.464 RESID 121 (T): -3.418 -0.070 0.199 0.744 -0.735 -0.468 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 87 Average Difference: -0.079 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 101 Average Difference: -0.027 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 87 Average Difference: -0.363 +/- 1.324 ppm DATA CS_STAT_INFO CA RMS: 1.317 ppm Count: 101 Average Difference: -0.314 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.478 ppm Count: 93 Average Difference: -0.251 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 87 Average Difference: -0.163 +/- 0.556 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 175.115 -0.450 RESID 6 (S): CA 58.745 58.745 58.272 0.473 RESID 6 (S): CB 63.870 63.870 63.664 0.206 RESID 7 (E): N 122.278 122.278 120.620 1.658 RESID 7 (E): HA 4.728 4.728 4.392 0.336 RESID 7 (E): C 176.279 176.279 176.078 0.201 RESID 7 (E): CA 56.894 56.894 56.942 -0.048 RESID 7 (E): CB 30.209 30.209 29.492 0.717 RESID 7 (E): H 8.475 8.475 8.375 0.100 RESID 8 (D): N 120.753 120.753 120.923 -0.170 RESID 8 (D): HA 4.709 4.709 4.390 0.319 RESID 8 (D): C 176.070 176.070 176.465 -0.395 RESID 8 (D): CA 54.366 54.366 55.467 -1.101 RESID 8 (D): CB 41.459 41.459 40.739 0.720 RESID 8 (D): H 8.206 8.206 7.956 0.250 RESID 9 (D): N 121.430 121.430 118.560 2.870 RESID 9 (D): HA 4.703 4.703 4.409 0.294 RESID 9 (D): CA 54.444 54.444 54.014 0.430 RESID 9 (D): CB 41.220 41.220 40.707 0.513 RESID 9 (D): H 8.256 8.256 8.403 -0.147 RESID 11 (S): C 174.517 174.517 172.856 1.661 RESID 11 (S): CA 59.364 59.364 57.939 1.425 RESID 11 (S): CB 63.989 63.989 64.300 -0.311 RESID 12 (A): N 125.500 125.500 127.985 -2.485 RESID 12 (A): HA 4.356 4.356 4.629 -0.273 RESID 12 (A): C 177.811 177.811 175.911 1.900 RESID 12 (A): CA 52.815 52.815 51.948 0.867 RESID 12 (A): CB 19.204 19.204 20.297 -1.093 RESID 12 (A): H 8.087 8.087 8.522 -0.435 RESID 13 (I): N 119.045 119.045 121.773 -2.728 RESID 13 (I): HA 4.193 4.193 4.542 -0.349 RESID 13 (I): CA 61.163 61.163 61.297 -0.134 RESID 13 (I): CB 38.721 38.721 39.181 -0.460 RESID 13 (I): H 7.938 7.938 8.392 -0.454 RESID 14 (S): N 119.662 119.662 123.154 -3.492 RESID 14 (S): H 8.339 8.339 8.656 -0.317 RESID 21 (A): HA 4.286 4.286 4.576 -0.290 RESID 21 (A): C 177.013 177.013 175.211 1.802 RESID 21 (A): CA 51.585 51.585 51.983 -0.398 RESID 21 (A): CB 19.339 19.339 20.416 -1.077 RESID 22 (A): N 124.579 124.579 124.003 0.576 RESID 22 (A): HA 4.725 4.725 4.635 0.090 RESID 22 (A): CA 50.310 50.310 51.005 -0.695 RESID 22 (A): CB 18.232 18.232 19.434 -1.202 RESID 22 (A): H 8.182 8.182 8.197 -0.015 RESID 28 (V): HA 4.135 4.135 4.559 -0.424 RESID 28 (V): C 175.779 175.779 174.676 1.103 RESID 28 (V): CA 62.167 62.167 61.005 1.161 RESID 28 (V): CB 32.681 32.681 32.940 -0.259 RESID 29 (K): N 126.858 126.858 124.490 2.368 RESID 29 (K): HA 4.712 4.712 4.733 -0.021 RESID 29 (K): CA 54.135 54.135 54.189 -0.054 RESID 29 (K): CB 32.646 32.646 33.132 -0.486 RESID 29 (K): H 8.346 8.346 8.468 -0.122 RESID 30 (P): HA 4.402 4.402 4.742 -0.340 RESID 30 (P): C 176.435 176.435 175.590 0.845 RESID 30 (P): CA 62.776 62.776 62.604 0.172 RESID 30 (P): CB 32.154 32.154 33.077 -0.923 RESID 31 (A): N 124.680 124.680 122.542 2.138 RESID 31 (A): HA 4.347 4.347 5.091 -0.744 RESID 31 (A): C 176.860 176.860 175.946 0.914 RESID 31 (A): CA 52.316 52.316 51.554 0.762 RESID 31 (A): CB 19.398 19.398 20.887 -1.489 RESID 31 (A): H 8.324 8.324 8.735 -0.411 RESID 32 (A): N 125.011 125.011 123.143 1.868 RESID 32 (A): HA 4.736 4.736 4.693 0.043 RESID 32 (A): CA 50.487 50.487 50.983 -0.496 RESID 32 (A): CB 18.203 18.203 18.996 -0.793 RESID 32 (A): H 8.246 8.246 8.327 -0.081 RESID 33 (P): HA 4.466 4.466 4.624 -0.158 RESID 33 (P): C 176.834 176.834 175.503 1.331 RESID 33 (P): CA 62.825 62.825 62.328 0.497 RESID 33 (P): CB 31.995 31.995 33.046 -1.051 RESID 34 (R): N 121.170 121.170 118.182 2.988 RESID 34 (R): HA 4.386 4.386 4.574 -0.188 RESID 34 (R): C 175.853 175.853 174.634 1.219 RESID 34 (R): CA 55.912 55.912 55.422 0.490 RESID 34 (R): CB 31.672 31.672 33.567 -1.895 RESID 34 (R): H 8.349 8.349 8.382 -0.033 RESID 35 (A): N 124.878 124.878 123.014 1.864 RESID 35 (A): HA 4.612 4.612 4.645 -0.033 RESID 35 (A): C 176.170 176.170 175.140 1.030 RESID 35 (A): CA 51.566 51.566 51.839 -0.273 RESID 35 (A): CB 20.722 20.722 21.458 -0.736 RESID 35 (A): H 8.008 8.008 8.433 -0.425 RESID 36 (E): N 119.776 119.776 124.077 -4.301 RESID 36 (E): HA 4.431 4.431 4.819 -0.388 RESID 36 (E): C 174.618 174.618 175.250 -0.632 RESID 36 (E): CA 56.472 56.472 55.243 1.229 RESID 36 (E): CB 31.124 31.124 30.874 0.250 RESID 36 (E): H 8.495 8.495 8.541 -0.046 RESID 37 (V): N 119.808 119.808 125.765 -5.957 RESID 37 (V): HA 4.902 4.902 4.158 0.744 RESID 37 (V): C 174.285 174.285 174.545 -0.260 RESID 37 (V): CA 60.639 60.639 62.237 -1.598 RESID 37 (V): CB 34.612 34.612 32.663 1.949 RESID 37 (V): H 8.494 8.494 8.775 -0.281 RESID 38 (R): N 124.534 124.534 127.849 -3.315 RESID 38 (R): HA 4.926 4.926 5.200 -0.274 RESID 38 (R): C 174.239 174.239 174.587 -0.348 RESID 38 (R): CA 55.092 55.092 55.002 0.090 RESID 38 (R): CB 34.190 34.190 33.803 0.387 RESID 38 (R): H 8.652 8.652 8.958 -0.306 RESID 39 (V): N 121.231 121.231 128.099 -6.868 RESID 39 (V): HA 4.798 4.798 4.407 0.391 RESID 39 (V): C 173.357 173.357 174.583 -1.226 RESID 39 (V): CA 60.638 60.638 62.407 -1.770 RESID 39 (V): CB 34.294 34.294 32.268 2.026 RESID 39 (V): H 7.934 7.934 8.633 -0.699 RESID 40 (Y): N 122.262 122.262 127.224 -4.962 RESID 40 (Y): HA 5.154 5.154 4.991 0.163 RESID 40 (Y): C 175.124 175.124 174.904 0.220 RESID 40 (Y): CA 55.540 55.540 55.892 -0.352 RESID 40 (Y): CB 42.223 42.223 41.923 0.300 RESID 40 (Y): H 9.343 9.343 8.878 0.465 RESID 41 (N): N 121.684 121.684 122.798 -1.114 RESID 41 (N): HA 5.032 5.032 5.319 -0.287 RESID 41 (N): C 176.301 176.301 175.626 0.675 RESID 41 (N): CA 52.635 52.635 53.500 -0.865 RESID 41 (N): CB 39.836 39.836 40.014 -0.179 RESID 41 (N): H 9.287 9.287 8.649 0.638 RESID 42 (I): N 119.462 119.462 126.012 -6.550 RESID 42 (I): HA 5.450 5.450 4.393 1.057 RESID 42 (I): C 176.450 176.450 175.561 0.889 RESID 42 (I): CA 60.513 60.513 61.410 -0.897 RESID 42 (I): CB 38.597 38.597 39.205 -0.607 RESID 42 (I): H 8.541 8.541 8.365 0.176 RESID 43 (S): N 118.212 118.212 114.392 3.820 RESID 43 (S): HA 4.729 4.729 4.706 0.023 RESID 43 (S): CA 58.598 58.598 56.604 1.994 RESID 43 (S): CB 66.262 66.262 65.358 0.904 RESID 43 (S): H 8.142 8.142 7.391 0.751 RESID 44 (G): C 174.414 174.414 173.772 0.642 RESID 44 (G): CA 45.379 45.379 45.311 0.068 RESID 45 (T): N 116.371 116.371 116.130 0.241 RESID 45 (T): HA 4.384 4.384 4.481 -0.097 RESID 45 (T): CA 61.814 61.814 62.258 -0.444 RESID 45 (T): CB 69.787 69.787 69.611 0.176 RESID 45 (T): H 8.298 8.298 8.110 0.188 RESID 47 (G): C 175.691 175.691 176.028 -0.337 RESID 47 (G): CA 46.191 46.191 46.998 -0.807 RESID 48 (A): N 121.957 121.957 124.236 -2.279 RESID 48 (A): HA 4.029 4.029 4.026 0.003 RESID 48 (A): CA 55.402 55.402 54.548 0.854 RESID 48 (A): CB 18.492 18.492 18.458 0.034 RESID 48 (A): H 7.511 7.511 8.333 -0.822 RESID 49 (A): HA 3.984 3.984 3.916 0.068 RESID 49 (A): C 178.073 178.073 179.158 -1.085 RESID 49 (A): CA 54.861 54.861 55.006 -0.145 RESID 49 (A): CB 18.689 18.689 18.340 0.349 RESID 50 (A): N 122.654 122.654 119.620 3.034 RESID 50 (A): HA 3.989 3.989 4.031 -0.042 RESID 50 (A): C 179.642 179.642 179.085 0.557 RESID 50 (A): CA 55.851 55.851 54.303 1.548 RESID 50 (A): CB 17.788 17.788 18.575 -0.787 RESID 50 (A): H 7.965 7.965 7.567 0.398 RESID 51 (R): N 116.659 116.659 118.854 -2.195 RESID 51 (R): HA 4.191 4.191 4.155 0.036 RESID 51 (R): C 179.931 179.931 178.510 1.421 RESID 51 (R): CA 59.512 59.512 57.910 1.602 RESID 51 (R): CB 30.463 30.463 29.470 0.993 RESID 51 (R): H 7.982 7.982 7.970 0.012 RESID 52 (T): N 117.745 117.745 113.859 3.886 RESID 52 (T): HA 4.162 4.162 4.024 0.138 RESID 52 (T): C 175.626 175.626 176.151 -0.525 RESID 52 (T): CA 68.565 68.565 66.290 2.275 RESID 52 (T): CB 70.787 70.787 68.008 2.779 RESID 52 (T): H 7.661 7.661 8.044 -0.383 RESID 53 (A): N 123.939 123.939 122.676 1.263 RESID 53 (A): HA 3.886 3.886 4.100 -0.214 RESID 53 (A): C 179.013 179.013 178.676 0.337 RESID 53 (A): CA 56.197 56.197 54.206 1.991 RESID 53 (A): CB 18.717 18.717 18.274 0.443 RESID 53 (A): H 8.805 8.805 7.816 0.989 RESID 54 (D): N 118.351 118.351 117.978 0.373 RESID 54 (D): HA 4.432 4.432 4.364 0.068 RESID 54 (D): C 179.376 179.376 177.825 1.551 RESID 54 (D): CA 58.007 58.007 56.395 1.612 RESID 54 (D): CB 40.242 40.242 41.260 -1.018 RESID 54 (D): H 8.327 8.327 7.759 0.568 RESID 55 (R): N 121.120 121.120 118.878 2.242 RESID 55 (R): HA 4.175 4.175 4.215 -0.040 RESID 55 (R): C 179.550 179.550 178.483 1.067 RESID 55 (R): CA 59.285 59.285 58.049 1.236 RESID 55 (R): CB 30.320 30.320 30.391 -0.071 RESID 55 (R): H 7.723 7.723 7.860 -0.137 RESID 56 (L): N 118.659 118.659 120.592 -1.933 RESID 56 (L): HA 4.332 4.332 4.232 0.100 RESID 56 (L): C 179.305 179.305 178.306 0.999 RESID 56 (L): CA 57.437 57.437 57.034 0.403 RESID 56 (L): CB 41.287 41.287 41.897 -0.610 RESID 56 (L): H 8.215 8.215 7.821 0.394 RESID 57 (K): N 122.713 122.713 119.169 3.544 RESID 57 (K): HA 4.513 4.513 3.706 0.807 RESID 57 (K): C 181.436 181.436 178.279 3.157 RESID 57 (K): CA 60.004 60.004 58.771 1.233 RESID 57 (K): CB 32.437 32.437 31.166 1.271 RESID 57 (K): H 8.914 8.914 7.876 1.038 RESID 58 (A): N 122.423 122.423 121.790 0.633 RESID 58 (A): HA 4.210 4.210 4.324 -0.114 RESID 58 (A): C 178.516 178.516 178.283 0.233 RESID 58 (A): CA 55.069 55.069 53.731 1.337 RESID 58 (A): CB 17.909 17.909 18.259 -0.350 RESID 58 (A): H 8.026 8.026 7.594 0.432 RESID 59 (A): N 118.347 118.347 120.159 -1.812 RESID 59 (A): HA 4.486 4.486 4.374 0.112 RESID 59 (A): C 176.797 176.797 177.891 -1.094 RESID 59 (A): CA 51.758 51.758 51.745 0.014 RESID 59 (A): CB 19.369 19.369 18.934 0.435 RESID 59 (A): H 7.413 7.413 7.338 0.075 RESID 60 (G): N 104.918 104.918 109.054 -4.136 RESID 60 (G): C 174.741 174.741 174.569 0.172 RESID 60 (G): CA 45.236 45.236 45.105 0.131 RESID 60 (G): H 7.694 7.694 7.791 -0.097 RESID 61 (F): N 118.862 118.862 116.783 2.079 RESID 61 (F): HA 4.495 4.495 4.511 -0.016 RESID 61 (F): C 175.204 175.204 176.037 -0.833 RESID 61 (F): CA 58.483 58.483 56.338 2.145 RESID 61 (F): CB 39.163 39.163 38.974 0.189 RESID 61 (F): H 7.879 7.879 7.980 -0.101 RESID 62 (T): N 121.319 121.319 117.143 4.176 RESID 62 (T): HA 4.303 4.303 4.048 0.255 RESID 62 (T): C 173.073 173.073 173.696 -0.623 RESID 62 (T): CA 69.389 69.389 63.916 5.473 RESID 62 (T): CB 62.478 62.478 69.351 -6.873 RESID 62 (T): H 9.493 9.493 8.519 0.974 RESID 63 (V): N 128.406 128.406 119.967 8.439 RESID 63 (V): HA 4.660 4.660 4.657 0.003 RESID 63 (V): C 177.267 177.267 173.831 3.436 RESID 63 (V): CA 60.099 60.099 61.100 -1.001 RESID 63 (V): CB 32.572 32.572 34.291 -1.719 RESID 63 (V): H 8.293 8.293 7.685 0.608 RESID 64 (T): N 118.495 118.495 121.993 -3.498 RESID 64 (T): HA 4.350 4.350 5.620 -1.270 RESID 64 (T): CA 62.182 62.182 60.906 1.276 RESID 64 (T): CB 69.143 69.143 70.623 -1.480 RESID 64 (T): H 8.770 8.770 8.412 0.358 RESID 65 (D): HA 4.301 4.301 4.889 -0.588 RESID 65 (D): C 173.778 173.778 174.038 -0.260 RESID 65 (D): CA 54.287 54.287 53.512 0.775 RESID 65 (D): CB 44.018 44.018 44.334 -0.316 RESID 66 (V): N 121.705 121.705 122.694 -0.989 RESID 66 (V): HA 4.863 4.863 4.821 0.042 RESID 66 (V): C 176.234 176.234 175.232 1.002 RESID 66 (V): CA 60.597 60.597 60.987 -0.390 RESID 66 (V): CB 34.120 34.120 34.829 -0.709 RESID 66 (V): H 7.849 7.849 8.389 -0.540 RESID 67 (G): N 112.050 112.050 113.676 -1.626 RESID 67 (G): CA 45.618 45.618 45.114 0.505 RESID 67 (G): H 8.151 8.151 8.875 -0.724 RESID 68 (N): C 173.771 173.771 173.764 0.007 RESID 68 (N): CA 53.062 53.062 52.297 0.765 RESID 68 (N): CB 39.832 39.832 40.884 -1.052 RESID 69 (L): N 121.003 121.003 123.145 -2.142 RESID 69 (L): HA 4.537 4.537 4.441 0.096 RESID 69 (L): C 174.751 174.751 175.234 -0.483 RESID 69 (L): CA 53.925 53.925 54.550 -0.625 RESID 69 (L): CB 47.313 47.313 44.971 2.342 RESID 69 (L): H 8.276 8.276 8.560 -0.284 RESID 70 (S): N 116.269 116.269 121.064 -4.795 RESID 70 (S): C 173.777 173.777 174.174 -0.397 RESID 70 (S): CA 56.923 56.923 58.561 -1.638 RESID 70 (S): CB 63.219 63.219 62.575 0.644 RESID 70 (S): H 8.122 8.122 8.507 -0.385 RESID 71 (L): N 127.999 127.999 129.683 -1.684 RESID 71 (L): HA 4.756 4.756 4.771 -0.015 RESID 71 (L): CA 52.165 52.165 51.992 0.173 RESID 71 (L): CB 44.179 44.179 42.182 1.997 RESID 71 (L): H 8.293 8.293 7.871 0.422 RESID 72 (P): HA 4.360 4.360 4.447 -0.087 RESID 72 (P): C 176.922 176.922 176.367 0.555 RESID 72 (P): CA 64.244 64.244 63.899 0.345 RESID 72 (P): CB 32.466 32.466 31.730 0.737 RESID 73 (D): N 115.106 115.106 117.525 -2.419 RESID 73 (D): HA 4.558 4.558 4.471 0.087 RESID 73 (D): C 175.809 175.809 176.071 -0.262 RESID 73 (D): CA 55.145 55.145 55.404 -0.259 RESID 73 (D): CB 40.778 40.778 40.930 -0.152 RESID 73 (D): H 8.431 8.431 8.287 0.144 RESID 74 (V): N 122.218 122.218 118.807 3.411 RESID 74 (V): HA 3.966 3.966 4.316 -0.350 RESID 74 (V): C 175.339 175.339 173.821 1.518 RESID 74 (V): CA 63.871 63.871 61.042 2.829 RESID 74 (V): CB 32.075 32.075 34.200 -2.125 RESID 74 (V): H 7.468 7.468 7.411 0.057 RESID 75 (A): N 128.630 128.630 129.878 -1.248 RESID 75 (A): HA 4.425 4.425 4.603 -0.178 RESID 75 (A): C 176.404 176.404 175.998 0.406 RESID 75 (A): CA 52.427 52.427 52.148 0.279 RESID 75 (A): CB 20.471 20.471 18.964 1.507 RESID 75 (A): H 8.581 8.581 8.399 0.182 RESID 76 (A): N 120.481 120.481 123.127 -2.646 RESID 76 (A): HA 4.657 4.657 4.611 0.046 RESID 76 (A): C 175.925 175.925 175.591 0.334 RESID 76 (A): CA 50.995 50.995 52.099 -1.104 RESID 76 (A): CB 22.365 22.365 21.040 1.325 RESID 76 (A): H 7.438 7.438 7.759 -0.321 RESID 77 (T): N 121.464 121.464 117.419 4.045 RESID 77 (T): HA 4.734 4.734 4.756 -0.022 RESID 77 (T): C 174.143 174.143 174.065 0.078 RESID 77 (T): CA 63.914 63.914 61.900 2.014 RESID 77 (T): CB 70.070 70.070 68.462 1.608 RESID 77 (T): H 8.390 8.390 8.428 -0.038 RESID 78 (T): N 123.538 123.538 123.419 0.119 RESID 78 (T): HA 4.644 4.644 4.542 0.102 RESID 78 (T): C 181.684 181.684 172.410 9.274 RESID 78 (T): CA 62.511 62.511 61.498 1.013 RESID 78 (T): CB 72.846 72.846 72.625 0.221 RESID 78 (T): H 8.355 8.355 8.717 -0.362 RESID 79 (V): N 126.455 126.455 125.167 1.288 RESID 79 (V): HA 4.596 4.596 4.104 0.491 RESID 79 (V): C 173.702 173.702 174.443 -0.741 RESID 79 (V): CA 60.385 60.385 61.987 -1.602 RESID 79 (V): CB 33.089 33.089 32.016 1.073 RESID 79 (V): H 8.685 8.685 8.507 0.178 RESID 80 (Y): N 123.574 123.574 127.149 -3.575 RESID 80 (Y): HA 6.400 6.400 5.408 0.992 RESID 80 (Y): C 176.410 176.410 175.874 0.536 RESID 80 (Y): CA 56.608 56.608 55.881 0.727 RESID 80 (Y): CB 42.567 42.567 41.357 1.210 RESID 80 (Y): H 9.702 9.702 8.731 0.971 RESID 81 (Y): N 117.754 117.754 116.178 1.576 RESID 81 (Y): HA 5.474 5.474 5.107 0.367 RESID 81 (Y): C 173.237 173.237 173.933 -0.696 RESID 81 (Y): CA 55.498 55.498 55.893 -0.395 RESID 81 (Y): CB 42.249 42.249 40.188 2.061 RESID 81 (Y): H 8.221 8.221 8.032 0.189 RESID 82 (T): N 111.056 111.056 110.444 0.612 RESID 82 (T): HA 4.724 4.724 4.575 0.149 RESID 82 (T): C 174.521 174.521 174.152 0.369 RESID 82 (T): CA 60.896 60.896 59.615 1.281 RESID 82 (T): CB 71.506 71.506 71.143 0.363 RESID 82 (T): H 8.245 8.245 8.110 0.135 RESID 83 (E): N 117.058 117.058 117.330 -0.272 RESID 83 (E): HA 4.477 4.477 4.521 -0.044 RESID 83 (E): C 176.152 176.152 175.976 0.176 RESID 83 (E): CA 57.179 57.179 55.355 1.824 RESID 83 (E): CB 28.714 28.714 29.204 -0.490 RESID 83 (E): H 8.772 8.772 8.595 0.177 RESID 84 (V): N 123.039 123.039 123.177 -0.138 RESID 84 (V): HA 3.894 3.894 3.961 -0.067 RESID 84 (V): C 177.170 177.170 176.182 0.988 RESID 84 (V): CA 63.678 63.678 63.337 0.341 RESID 84 (V): CB 32.474 32.474 29.580 2.894 RESID 84 (V): H 7.818 7.818 7.340 0.478 RESID 85 (E): N 129.351 129.351 128.045 1.306 RESID 85 (E): HA 3.892 3.892 4.002 -0.110 RESID 85 (E): CA 59.005 59.005 58.532 0.473 RESID 85 (E): CB 29.523 29.523 28.631 0.891 RESID 85 (E): H 8.796 8.796 8.692 0.104 RESID 86 (G): C 176.321 176.321 174.101 2.220 RESID 86 (G): CA 45.876 45.876 45.044 0.832 RESID 87 (E): N 121.773 121.773 122.228 -0.455 RESID 87 (E): HA 3.948 3.948 4.067 -0.119 RESID 87 (E): C 178.276 178.276 177.948 0.328 RESID 87 (E): CA 61.762 61.762 59.524 2.238 RESID 87 (E): CB 30.096 30.096 29.871 0.225 RESID 87 (E): H 8.133 8.133 7.896 0.237 RESID 88 (R): N 121.466 121.466 117.708 3.758 RESID 88 (R): HA 3.362 3.362 3.417 -0.055 RESID 88 (R): C 177.229 177.229 177.552 -0.323 RESID 88 (R): CA 59.493 59.493 58.658 0.835 RESID 88 (R): CB 29.059 29.059 28.368 0.691 RESID 88 (R): H 9.132 9.132 8.298 0.834 RESID 89 (A): N 119.527 119.527 121.220 -1.693 RESID 89 (A): HA 4.183 4.183 4.098 0.085 RESID 89 (A): C 181.949 181.949 179.543 2.406 RESID 89 (A): CA 55.282 55.282 54.783 0.499 RESID 89 (A): CB 18.128 18.128 17.942 0.186 RESID 89 (A): H 8.388 8.388 7.254 1.134 RESID 90 (T): N 115.279 115.279 113.017 2.262 RESID 90 (T): HA 4.146 4.146 4.081 0.065 RESID 90 (T): C 175.118 175.118 176.368 -1.250 RESID 90 (T): CA 66.607 66.607 65.003 1.604 RESID 90 (T): CB 68.971 68.971 68.757 0.214 RESID 90 (T): H 7.640 7.640 7.699 -0.059 RESID 91 (A): N 124.784 124.784 123.635 1.149 RESID 91 (A): HA 3.769 3.769 4.026 -0.257 RESID 91 (A): C 178.546 178.546 178.840 -0.294 RESID 91 (A): CA 55.552 55.552 55.254 0.298 RESID 91 (A): CB 19.253 19.253 18.409 0.844 RESID 91 (A): H 9.095 9.095 7.742 1.353 RESID 92 (D): N 118.310 118.310 118.929 -0.619 RESID 92 (D): HA 4.417 4.417 4.293 0.124 RESID 92 (D): C 179.053 179.053 177.917 1.136 RESID 92 (D): CA 57.642 57.642 57.199 0.443 RESID 92 (D): CB 40.429 40.429 40.683 -0.254 RESID 92 (D): H 8.898 8.898 7.919 0.979 RESID 93 (A): N 122.980 122.980 121.284 1.696 RESID 93 (A): HA 4.274 4.274 4.174 0.100 RESID 93 (A): C 180.933 180.933 179.685 1.248 RESID 93 (A): CA 55.575 55.575 54.788 0.788 RESID 93 (A): CB 18.176 18.176 18.944 -0.768 RESID 93 (A): H 7.424 7.424 7.374 0.050 RESID 94 (V): N 123.968 123.968 118.121 5.847 RESID 94 (V): HA 2.944 2.944 3.758 -0.814 RESID 94 (V): C 178.269 178.269 178.485 -0.216 RESID 94 (V): CA 66.399 66.399 65.104 1.295 RESID 94 (V): CB 30.703 30.703 30.861 -0.158 RESID 94 (V): H 8.808 8.808 7.476 1.332 RESID 95 (G): N 108.282 108.282 106.971 1.311 RESID 95 (G): C 176.440 176.440 175.600 0.840 RESID 95 (G): CA 47.919 47.919 47.226 0.693 RESID 95 (G): H 9.355 9.355 8.689 0.666 RESID 96 (R): N 120.852 120.852 118.438 2.414 RESID 96 (R): HA 4.203 4.203 4.255 -0.052 RESID 96 (R): C 179.101 179.101 178.243 0.858 RESID 96 (R): CA 59.210 59.210 58.427 0.783 RESID 96 (R): CB 30.534 30.534 30.229 0.305 RESID 96 (R): H 8.112 8.112 7.371 0.741 RESID 97 (T): N 117.170 117.170 114.833 2.337 RESID 97 (T): HA 3.986 3.986 4.201 -0.215 RESID 97 (T): C 175.451 175.451 175.660 -0.209 RESID 97 (T): CA 66.867 66.867 65.086 1.781 RESID 97 (T): CB 68.205 68.205 69.045 -0.840 RESID 97 (T): H 7.854 7.854 7.845 0.009 RESID 98 (L): N 115.294 115.294 120.818 -5.524 RESID 98 (L): HA 4.305 4.305 4.476 -0.171 RESID 98 (L): C 177.537 177.537 177.590 -0.053 RESID 98 (L): CA 54.583 54.583 54.852 -0.270 RESID 98 (L): CB 43.373 43.373 43.237 0.136 RESID 98 (L): H 7.855 7.855 7.671 0.184 RESID 99 (G): N 111.931 111.931 106.348 5.583 RESID 99 (G): C 173.997 173.997 174.218 -0.221 RESID 99 (G): CA 46.993 46.993 45.064 1.929 RESID 99 (G): H 8.101 8.101 7.692 0.409 RESID 100 (A): N 121.739 121.739 121.538 0.201 RESID 100 (A): HA 4.737 4.737 4.556 0.181 RESID 100 (A): C 175.351 175.351 175.543 -0.192 RESID 100 (A): CA 50.406 50.406 50.727 -0.321 RESID 100 (A): CB 23.959 23.959 21.146 2.813 RESID 100 (A): H 8.033 8.033 7.718 0.315 RESID 101 (A): N 122.895 122.895 121.077 1.818 RESID 101 (A): HA 4.209 4.209 4.745 -0.536 RESID 101 (A): C 175.179 175.179 175.882 -0.703 RESID 101 (A): CA 52.737 52.737 50.715 2.022 RESID 101 (A): CB 19.814 19.814 20.058 -0.245 RESID 101 (A): H 7.782 7.782 8.548 -0.766 RESID 102 (V): N 120.035 120.035 117.879 2.156 RESID 102 (V): HA 5.054 5.054 5.449 -0.395 RESID 102 (V): C 176.587 176.587 175.512 1.075 RESID 102 (V): CA 60.988 60.988 59.620 1.368 RESID 102 (V): CB 33.725 33.725 33.396 0.329 RESID 102 (V): H 7.872 7.872 8.312 -0.440 RESID 103 (E): N 126.469 126.469 125.489 0.980 RESID 103 (E): HA 4.879 4.879 4.551 0.328 RESID 103 (E): C 174.343 174.343 174.608 -0.265 RESID 103 (E): CA 54.351 54.351 54.289 0.062 RESID 103 (E): CB 35.595 35.595 34.023 1.573 RESID 103 (E): H 9.215 9.215 8.304 0.911 RESID 104 (L): N 123.109 123.109 119.687 3.422 RESID 104 (L): HA 3.591 3.591 3.780 -0.189 RESID 104 (L): C 178.379 178.379 178.216 0.163 RESID 104 (L): CA 54.920 54.920 55.663 -0.743 RESID 104 (L): CB 42.910 42.910 42.069 0.841 RESID 104 (L): H 8.273 8.273 8.457 -0.184 RESID 105 (R): N 119.790 119.790 118.783 1.007 RESID 105 (R): HA 4.261 4.261 4.148 0.113 RESID 105 (R): C 177.043 177.043 175.847 1.196 RESID 105 (R): CA 59.310 59.310 57.304 2.006 RESID 105 (R): CB 32.077 32.077 30.830 1.247 RESID 105 (R): H 8.300 8.300 8.474 -0.174 RESID 106 (L): N 122.431 122.431 117.461 4.970 RESID 106 (L): HA 4.398 4.398 4.135 0.263 RESID 106 (L): CA 54.701 54.701 54.353 0.348 RESID 106 (L): CB 42.469 42.469 40.218 2.251 RESID 106 (L): H 8.026 8.026 7.880 0.146 RESID 107 (P): HA 4.239 4.239 4.269 -0.030 RESID 107 (P): C 179.627 179.627 177.455 2.172 RESID 107 (P): CA 65.898 65.898 64.688 1.210 RESID 107 (P): CB 31.519 31.519 31.836 -0.317 RESID 108 (E): N 116.744 116.744 117.267 -0.523 RESID 108 (E): HA 4.098 4.098 4.098 -0.000 RESID 108 (E): C 176.957 176.957 177.670 -0.713 RESID 108 (E): CA 59.584 59.584 59.007 0.577 RESID 108 (E): CB 29.157 29.157 29.379 -0.222 RESID 108 (E): H 9.605 9.605 8.572 1.033 RESID 109 (L): N 116.575 116.575 119.559 -2.984 RESID 109 (L): HA 4.530 4.530 4.299 0.231 RESID 109 (L): C 177.894 177.894 177.451 0.443 RESID 109 (L): CA 53.489 53.489 55.545 -2.057 RESID 109 (L): CB 42.241 42.241 41.126 1.115 RESID 109 (L): H 7.630 7.630 8.050 -0.420 RESID 110 (S): N 117.031 117.031 114.619 2.412 RESID 110 (S): HA 3.943 3.943 4.581 -0.638 RESID 110 (S): C 174.273 174.273 175.012 -0.739 RESID 110 (S): CA 59.543 59.543 59.892 -0.349 RESID 110 (S): CB 63.609 63.609 63.236 0.373 RESID 110 (S): H 7.757 7.757 7.835 -0.078 RESID 111 (D): N 117.804 117.804 120.420 -2.616 RESID 111 (D): HA 4.582 4.582 4.697 -0.115 RESID 111 (D): C 176.760 176.760 175.220 1.540 RESID 111 (D): CA 53.976 53.976 54.038 -0.062 RESID 111 (D): CB 40.183 40.183 41.156 -0.973 RESID 111 (D): H 8.315 8.315 7.636 0.679 RESID 112 (Q): N 119.300 119.300 120.059 -0.759 RESID 112 (Q): HA 4.300 4.300 4.363 -0.063 RESID 112 (Q): CA 55.014 55.014 54.110 0.904 RESID 112 (Q): CB 26.568 26.568 27.734 -1.166 RESID 112 (Q): H 7.212 7.212 7.395 -0.183 RESID 114 (P): HA 4.527 4.527 4.379 0.148 RESID 114 (P): C 175.464 175.464 176.642 -1.178 RESID 114 (P): CA 64.069 64.069 63.501 0.568 RESID 114 (P): CB 32.447 32.447 32.216 0.231 RESID 115 (G): N 113.817 113.817 108.530 5.287 RESID 115 (G): C 173.552 173.552 173.396 0.156 RESID 115 (G): CA 43.953 43.953 44.468 -0.515 RESID 115 (G): H 8.443 8.443 8.156 0.287 RESID 116 (V): N 122.049 122.049 122.811 -0.762 RESID 116 (V): HA 4.131 4.131 4.249 -0.118 RESID 116 (V): C 174.533 174.533 176.249 -1.716 RESID 116 (V): CA 63.916 63.916 64.466 -0.550 RESID 116 (V): CB 32.342 32.342 31.594 0.748 RESID 116 (V): H 8.957 8.957 8.301 0.656 RESID 117 (I): N 126.102 126.102 124.681 1.421 RESID 117 (I): HA 4.939 4.939 5.278 -0.339 RESID 117 (I): C 174.181 174.181 175.899 -1.718 RESID 117 (I): CA 60.069 60.069 59.198 0.871 RESID 117 (I): CB 42.368 42.368 38.795 3.573 RESID 117 (I): H 7.863 7.863 8.327 -0.464 RESID 118 (V): N 127.665 127.665 128.601 -0.936 RESID 118 (V): HA 4.924 4.924 4.176 0.748 RESID 118 (V): C 175.224 175.224 175.502 -0.278 RESID 118 (V): CA 60.580 60.580 62.070 -1.490 RESID 118 (V): CB 33.945 33.945 31.253 2.692 RESID 118 (V): H 9.348 9.348 8.495 0.853 RESID 119 (V): N 121.828 121.828 129.912 -8.084 RESID 119 (V): HA 5.563 5.563 5.134 0.429 RESID 119 (V): C 174.425 174.425 175.426 -1.001 RESID 119 (V): CA 58.691 58.691 61.417 -2.726 RESID 119 (V): CB 32.886 32.886 32.692 0.194 RESID 119 (V): H 9.096 9.096 8.598 0.498 RESID 120 (V): N 120.260 120.260 128.076 -7.816 RESID 120 (V): HA 4.818 4.818 4.456 0.362 RESID 120 (V): C 175.649 175.649 174.872 0.777 RESID 120 (V): CA 60.631 60.631 60.132 0.499 RESID 120 (V): CB 34.550 34.550 34.718 -0.168 RESID 120 (V): H 8.809 8.809 8.561 0.248 RESID 121 (T): N 114.564 114.564 120.798 -6.234 RESID 121 (T): HA 4.428 4.428 4.533 -0.105 RESID 121 (T): C 173.833 173.833 172.967 0.866 RESID 121 (T): CA 60.834 60.834 60.146 0.688 RESID 121 (T): CB 69.413 69.413 70.184 -0.771 RESID 121 (T): H 7.859 7.859 8.432 -0.574 N HA C CA CB H RESID 7 (E): 1.658 0.336 0.201 -0.048 0.717 0.100 RESID 8 (D): -0.170 0.319 -0.395 -1.101 0.720 0.250 RESID 9 (D): 2.870 0.294 ----- 0.430 0.513 -0.147 RESID 11 (S): ----- ----- 1.661 1.425 -0.311 ----- RESID 12 (A): -2.485 -0.273 1.900 0.867 -1.093 -0.435 RESID 13 (I): -2.728 -0.349 ----- -0.134 -0.460 -0.454 RESID 14 (S): -3.492 ----- ----- ----- ----- -0.317 RESID 21 (A): ----- -0.290 1.802 -0.398 -1.077 ----- RESID 22 (A): 0.576 0.090 ----- -0.695 -1.202 -0.015 RESID 28 (V): ----- -0.424 1.103 1.161 -0.259 ----- RESID 29 (K): 2.368 -0.021 ----- -0.054 -0.486 -0.122 RESID 30 (P): ----- -0.340 0.845 0.172 -0.923 ----- RESID 31 (A): 2.138 -0.744 0.914 0.762 -1.489 -0.411 RESID 32 (A): 1.868 0.043 ----- -0.496 -0.793 -0.081 RESID 33 (P): ----- -0.158 1.331 0.497 -1.051 ----- RESID 34 (R): 2.988 -0.188 1.219 0.490 -1.895 -0.033 RESID 35 (A): 1.864 -0.033 1.030 -0.273 -0.736 -0.425 RESID 36 (E): -4.301 -0.388 -0.632 1.229 0.250 -0.046 RESID 37 (V): -5.957 0.744 -0.260 -1.598 1.949 -0.281 RESID 38 (R): -3.315 -0.274 -0.348 0.090 0.387 -0.306 RESID 39 (V): -6.868 0.391 -1.226 -1.770 2.026 -0.699 RESID 40 (Y): -4.962 0.163 0.220 -0.352 0.300 0.465 RESID 41 (N): -1.114 -0.287 0.675 -0.865 -0.179 0.638 RESID 42 (I): -6.550 1.057 0.889 -0.897 -0.607 0.176 RESID 43 (S): 3.820 0.023 ----- 1.994 0.904 0.751 RESID 44 (G): ----- ----- 0.642 0.068 ----- ----- RESID 45 (T): 0.241 -0.097 ----- -0.444 0.176 0.188 RESID 47 (G): ----- ----- -0.337 -0.807 ----- ----- RESID 48 (A): -2.279 0.003 ----- 0.854 0.034 -0.822 RESID 49 (A): ----- 0.068 -1.085 -0.145 0.349 ----- RESID 50 (A): 3.034 -0.042 0.557 1.548 -0.787 0.398 RESID 51 (R): -2.195 0.036 1.421 1.602 0.993 0.012 RESID 52 (T): 3.886 0.138 -0.525 2.275 2.779 -0.383 RESID 53 (A): 1.263 -0.214 0.337 1.991 0.443 0.989 RESID 54 (D): 0.373 0.068 1.551 1.612 -1.018 0.568 RESID 55 (R): 2.242 -0.040 1.067 1.236 -0.071 -0.137 RESID 56 (L): -1.933 0.100 0.999 0.403 -0.610 0.394 RESID 57 (K): 3.544 0.807 3.157 1.233 1.271 1.038 RESID 58 (A): 0.633 -0.114 0.233 1.337 -0.350 0.432 RESID 59 (A): -1.812 0.112 -1.094 0.014 0.435 0.075 RESID 60 (G): -4.136 ----- 0.172 0.131 ----- -0.097 RESID 61 (F): 2.079 -0.016 -0.833 2.145 0.189 -0.101 RESID 62 (T): 4.176 0.255 -0.623 5.473 -6.873 0.974 RESID 63 (V): 8.439 0.003 3.436 -1.001 -1.719 0.608 RESID 64 (T): -3.498 -1.270 ----- 1.276 -1.480 0.358 RESID 65 (D): ----- -0.588 -0.260 0.775 -0.316 ----- RESID 66 (V): -0.989 0.042 1.002 -0.390 -0.709 -0.540 RESID 67 (G): -1.626 ----- ----- 0.505 ----- -0.724 RESID 68 (N): ----- ----- 0.007 0.765 -1.052 ----- RESID 69 (L): -2.142 0.096 -0.483 -0.625 2.342 -0.284 RESID 70 (S): -4.795 ----- -0.397 -1.638 0.644 -0.385 RESID 71 (L): -1.684 -0.015 ----- 0.173 1.997 0.422 RESID 72 (P): ----- -0.087 0.555 0.345 0.737 ----- RESID 73 (D): -2.419 0.087 -0.262 -0.259 -0.152 0.144 RESID 74 (V): 3.411 -0.350 1.518 2.829 -2.125 0.057 RESID 75 (A): -1.248 -0.178 0.406 0.279 1.507 0.182 RESID 76 (A): -2.646 0.046 0.334 -1.104 1.325 -0.321 RESID 77 (T): 4.045 -0.022 0.078 2.014 1.608 -0.038 RESID 78 (T): 0.119 0.102 9.274 1.013 0.221 -0.362 RESID 79 (V): 1.288 0.491 -0.741 -1.602 1.073 0.178 RESID 80 (Y): -3.575 0.992 0.536 0.727 1.210 0.971 RESID 81 (Y): 1.576 0.367 -0.696 -0.395 2.061 0.189 RESID 82 (T): 0.612 0.149 0.369 1.281 0.363 0.135 RESID 83 (E): -0.272 -0.044 0.176 1.824 -0.490 0.177 RESID 84 (V): -0.138 -0.067 0.988 0.341 2.894 0.478 RESID 85 (E): 1.306 -0.110 ----- 0.473 0.891 0.104 RESID 86 (G): ----- ----- 2.220 0.832 ----- ----- RESID 87 (E): -0.455 -0.119 0.328 2.238 0.225 0.237 RESID 88 (R): 3.758 -0.055 -0.323 0.835 0.691 0.834 RESID 89 (A): -1.693 0.085 2.406 0.499 0.186 1.134 RESID 90 (T): 2.262 0.065 -1.250 1.604 0.214 -0.059 RESID 91 (A): 1.149 -0.257 -0.294 0.298 0.844 1.353 RESID 92 (D): -0.619 0.124 1.136 0.443 -0.254 0.979 RESID 93 (A): 1.696 0.100 1.248 0.788 -0.768 0.050 RESID 94 (V): 5.847 -0.814 -0.216 1.295 -0.158 1.332 RESID 95 (G): 1.311 ----- 0.840 0.693 ----- 0.666 RESID 96 (R): 2.414 -0.052 0.858 0.783 0.305 0.741 RESID 97 (T): 2.337 -0.215 -0.209 1.781 -0.840 0.009 RESID 98 (L): -5.524 -0.171 -0.053 -0.270 0.136 0.184 RESID 99 (G): 5.583 ----- -0.221 1.929 ----- 0.409 RESID 100 (A): 0.201 0.181 -0.192 -0.321 2.813 0.315 RESID 101 (A): 1.818 -0.536 -0.703 2.022 -0.245 -0.766 RESID 102 (V): 2.156 -0.395 1.075 1.368 0.329 -0.440 RESID 103 (E): 0.980 0.328 -0.265 0.062 1.573 0.911 RESID 104 (L): 3.422 -0.189 0.163 -0.743 0.841 -0.184 RESID 105 (R): 1.007 0.113 1.196 2.006 1.247 -0.174 RESID 106 (L): 4.970 0.263 ----- 0.348 2.251 0.146 RESID 107 (P): ----- -0.030 2.172 1.210 -0.317 ----- RESID 108 (E): -0.523 -0.000 -0.713 0.577 -0.222 1.033 RESID 109 (L): -2.984 0.231 0.443 -2.057 1.115 -0.420 RESID 110 (S): 2.412 -0.638 -0.739 -0.349 0.373 -0.078 RESID 111 (D): -2.616 -0.115 1.540 -0.062 -0.973 0.679 RESID 112 (Q): -0.759 -0.063 ----- 0.904 -1.166 -0.183 RESID 114 (P): ----- 0.148 -1.178 0.568 0.231 ----- RESID 115 (G): 5.287 ----- 0.156 -0.515 ----- 0.287 RESID 116 (V): -0.762 -0.118 -1.716 -0.550 0.748 0.656 RESID 117 (I): 1.421 -0.339 -1.718 0.871 3.573 -0.464 RESID 118 (V): -0.936 0.748 -0.278 -1.490 2.692 0.853 RESID 119 (V): -8.084 0.429 -1.001 -2.726 0.194 0.498 RESID 120 (V): -7.816 0.362 0.777 0.499 -0.168 0.248 RESID 121 (T): -6.234 -0.105 0.866 0.688 -0.771 -0.574 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 87 Average Difference: 0.068 +/- 3.304 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 101 Average Difference: -0.009 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.457 ppm Count: 87 Average Difference: -0.440 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 101 Average Difference: -0.447 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.372 ppm Count: 93 Average Difference: -0.192 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 87 Average Difference: -0.157 +/- 0.508 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.257 0.408 RESID 6 (S): CA 58.745 58.745 58.569 0.176 RESID 6 (S): CB 63.870 63.870 63.612 0.258 RESID 7 (E): N 122.278 122.278 120.128 2.150 RESID 7 (E): HA 4.728 4.728 4.403 0.325 RESID 7 (E): C 176.279 176.279 175.851 0.428 RESID 7 (E): CA 56.894 56.894 56.842 0.052 RESID 7 (E): CB 30.209 30.209 29.654 0.555 RESID 7 (E): H 8.475 8.475 8.298 0.177 RESID 8 (D): N 120.753 120.753 119.694 1.059 RESID 8 (D): HA 4.709 4.709 4.681 0.028 RESID 8 (D): C 176.070 176.070 175.103 0.967 RESID 8 (D): CA 54.366 54.366 53.995 0.371 RESID 8 (D): CB 41.459 41.459 40.506 0.953 RESID 8 (D): H 8.206 8.206 8.017 0.189 RESID 9 (D): N 121.430 121.430 121.589 -0.159 RESID 9 (D): HA 4.703 4.703 4.602 0.101 RESID 9 (D): CA 54.444 54.444 55.130 -0.686 RESID 9 (D): CB 41.220 41.220 41.066 0.154 RESID 9 (D): H 8.256 8.256 8.327 -0.071 RESID 11 (S): C 174.517 174.517 173.203 1.314 RESID 11 (S): CA 59.364 59.364 58.457 0.907 RESID 11 (S): CB 63.989 63.989 64.002 -0.013 RESID 12 (A): N 125.500 125.500 127.090 -1.590 RESID 12 (A): HA 4.356 4.356 5.089 -0.733 RESID 12 (A): C 177.811 177.811 175.559 2.252 RESID 12 (A): CA 52.815 52.815 51.461 1.354 RESID 12 (A): CB 19.204 19.204 20.564 -1.360 RESID 12 (A): H 8.087 8.087 8.888 -0.801 RESID 13 (I): N 119.045 119.045 122.374 -3.329 RESID 13 (I): HA 4.193 4.193 4.864 -0.671 RESID 13 (I): CA 61.163 61.163 60.480 0.683 RESID 13 (I): CB 38.721 38.721 40.468 -1.747 RESID 13 (I): H 7.938 7.938 8.947 -1.009 RESID 14 (S): N 119.662 119.662 121.543 -1.881 RESID 14 (S): H 8.339 8.339 8.496 -0.157 RESID 21 (A): HA 4.286 4.286 4.532 -0.245 RESID 21 (A): C 177.013 177.013 177.185 -0.172 RESID 21 (A): CA 51.585 51.585 51.917 -0.332 RESID 21 (A): CB 19.339 19.339 19.568 -0.229 RESID 22 (A): N 124.579 124.579 125.928 -1.349 RESID 22 (A): HA 4.725 4.725 4.630 0.095 RESID 22 (A): CA 50.310 50.310 49.860 0.450 RESID 22 (A): CB 18.232 18.232 18.582 -0.350 RESID 22 (A): H 8.182 8.182 8.417 -0.235 RESID 28 (V): HA 4.135 4.135 4.548 -0.413 RESID 28 (V): C 175.779 175.779 175.041 0.738 RESID 28 (V): CA 62.167 62.167 61.899 0.268 RESID 28 (V): CB 32.681 32.681 33.143 -0.462 RESID 29 (K): N 126.858 126.858 125.344 1.514 RESID 29 (K): HA 4.712 4.712 4.717 -0.005 RESID 29 (K): CA 54.135 54.135 53.933 0.202 RESID 29 (K): CB 32.646 32.646 32.882 -0.236 RESID 29 (K): H 8.346 8.346 8.444 -0.098 RESID 30 (P): HA 4.402 4.402 4.421 -0.019 RESID 30 (P): C 176.435 176.435 176.370 0.065 RESID 30 (P): CA 62.776 62.776 62.949 -0.173 RESID 30 (P): CB 32.154 32.154 32.338 -0.184 RESID 31 (A): N 124.680 124.680 124.868 -0.188 RESID 31 (A): HA 4.347 4.347 4.338 0.009 RESID 31 (A): C 176.860 176.860 177.255 -0.395 RESID 31 (A): CA 52.316 52.316 52.066 0.250 RESID 31 (A): CB 19.398 19.398 19.439 -0.040 RESID 31 (A): H 8.324 8.324 8.318 0.006 RESID 32 (A): N 125.011 125.011 127.343 -2.332 RESID 32 (A): HA 4.736 4.736 4.594 0.142 RESID 32 (A): CA 50.487 50.487 49.959 0.528 RESID 32 (A): CB 18.203 18.203 18.559 -0.356 RESID 32 (A): H 8.246 8.246 8.360 -0.114 RESID 33 (P): HA 4.466 4.466 4.925 -0.459 RESID 33 (P): C 176.834 176.834 176.200 0.634 RESID 33 (P): CA 62.825 62.825 62.274 0.551 RESID 33 (P): CB 31.995 31.995 32.656 -0.661 RESID 34 (R): N 121.170 121.170 123.471 -2.301 RESID 34 (R): HA 4.386 4.386 4.041 0.345 RESID 34 (R): C 175.853 175.853 175.614 0.239 RESID 34 (R): CA 55.912 55.912 56.558 -0.646 RESID 34 (R): CB 31.672 31.672 30.260 1.412 RESID 34 (R): H 8.349 8.349 8.292 0.057 RESID 35 (A): N 124.878 124.878 116.994 7.884 RESID 35 (A): HA 4.612 4.612 4.450 0.162 RESID 35 (A): C 176.170 176.170 175.626 0.544 RESID 35 (A): CA 51.566 51.566 51.275 0.291 RESID 35 (A): CB 20.722 20.722 21.211 -0.489 RESID 35 (A): H 8.008 8.008 7.597 0.411 RESID 36 (E): N 119.776 119.776 119.517 0.259 RESID 36 (E): HA 4.431 4.431 4.629 -0.198 RESID 36 (E): C 174.618 174.618 175.310 -0.692 RESID 36 (E): CA 56.472 56.472 56.030 0.442 RESID 36 (E): CB 31.124 31.124 31.070 0.054 RESID 36 (E): H 8.495 8.495 8.630 -0.135 RESID 37 (V): N 119.808 119.808 120.893 -1.085 RESID 37 (V): HA 4.902 4.902 4.377 0.525 RESID 37 (V): C 174.285 174.285 174.016 0.269 RESID 37 (V): CA 60.639 60.639 61.305 -0.666 RESID 37 (V): CB 34.612 34.612 34.452 0.160 RESID 37 (V): H 8.494 8.494 8.464 0.030 RESID 38 (R): N 124.534 124.534 126.868 -2.334 RESID 38 (R): HA 4.926 4.926 5.342 -0.416 RESID 38 (R): C 174.239 174.239 174.695 -0.456 RESID 38 (R): CA 55.092 55.092 54.096 0.996 RESID 38 (R): CB 34.190 34.190 32.748 1.442 RESID 38 (R): H 8.652 8.652 9.072 -0.420 RESID 39 (V): N 121.231 121.231 126.114 -4.883 RESID 39 (V): HA 4.798 4.798 4.604 0.194 RESID 39 (V): C 173.357 173.357 174.587 -1.230 RESID 39 (V): CA 60.638 60.638 60.699 -0.061 RESID 39 (V): CB 34.294 34.294 31.591 2.703 RESID 39 (V): H 7.934 7.934 8.693 -0.759 RESID 40 (Y): N 122.262 122.262 128.349 -6.087 RESID 40 (Y): HA 5.154 5.154 5.220 -0.066 RESID 40 (Y): C 175.124 175.124 175.343 -0.219 RESID 40 (Y): CA 55.540 55.540 56.446 -0.906 RESID 40 (Y): CB 42.223 42.223 38.781 3.442 RESID 40 (Y): H 9.343 9.343 8.686 0.657 RESID 41 (N): N 121.684 121.684 123.468 -1.784 RESID 41 (N): HA 5.032 5.032 5.244 -0.212 RESID 41 (N): C 176.301 176.301 175.919 0.382 RESID 41 (N): CA 52.635 52.635 52.870 -0.235 RESID 41 (N): CB 39.836 39.836 38.694 1.142 RESID 41 (N): H 9.287 9.287 8.702 0.585 RESID 42 (I): N 119.462 119.462 125.682 -6.220 RESID 42 (I): HA 5.450 5.450 4.331 1.119 RESID 42 (I): C 176.450 176.450 175.406 1.044 RESID 42 (I): CA 60.513 60.513 63.262 -2.749 RESID 42 (I): CB 38.597 38.597 39.072 -0.475 RESID 42 (I): H 8.541 8.541 8.223 0.318 RESID 43 (S): N 118.212 118.212 112.369 5.843 RESID 43 (S): HA 4.729 4.729 4.621 0.108 RESID 43 (S): CA 58.598 58.598 56.207 2.391 RESID 43 (S): CB 66.262 66.262 64.986 1.276 RESID 43 (S): H 8.142 8.142 7.282 0.860 RESID 44 (G): C 174.414 174.414 174.443 -0.029 RESID 44 (G): CA 45.379 45.379 45.879 -0.500 RESID 45 (T): N 116.371 116.371 112.575 3.796 RESID 45 (T): HA 4.384 4.384 3.974 0.410 RESID 45 (T): CA 61.814 61.814 62.418 -0.604 RESID 45 (T): CB 69.787 69.787 68.931 0.856 RESID 45 (T): H 8.298 8.298 7.854 0.444 RESID 47 (G): C 175.691 175.691 175.631 0.060 RESID 47 (G): CA 46.191 46.191 46.689 -0.498 RESID 48 (A): N 121.957 121.957 124.333 -2.376 RESID 48 (A): HA 4.029 4.029 4.122 -0.093 RESID 48 (A): CA 55.402 55.402 54.237 1.165 RESID 48 (A): CB 18.492 18.492 18.289 0.203 RESID 48 (A): H 7.511 7.511 8.277 -0.766 RESID 49 (A): HA 3.984 3.984 3.892 0.092 RESID 49 (A): C 178.073 178.073 178.948 -0.875 RESID 49 (A): CA 54.861 54.861 54.965 -0.104 RESID 49 (A): CB 18.689 18.689 18.467 0.222 RESID 50 (A): N 122.654 122.654 119.906 2.748 RESID 50 (A): HA 3.989 3.989 4.061 -0.072 RESID 50 (A): C 179.642 179.642 179.047 0.595 RESID 50 (A): CA 55.851 55.851 54.148 1.703 RESID 50 (A): CB 17.788 17.788 18.471 -0.683 RESID 50 (A): H 7.965 7.965 7.594 0.371 RESID 51 (R): N 116.659 116.659 119.089 -2.430 RESID 51 (R): HA 4.191 4.191 4.177 0.014 RESID 51 (R): C 179.931 179.931 178.298 1.633 RESID 51 (R): CA 59.512 59.512 58.300 1.212 RESID 51 (R): CB 30.463 30.463 30.005 0.458 RESID 51 (R): H 7.982 7.982 8.005 -0.023 RESID 52 (T): N 117.745 117.745 113.872 3.873 RESID 52 (T): HA 4.162 4.162 4.003 0.159 RESID 52 (T): C 175.626 175.626 175.984 -0.358 RESID 52 (T): CA 68.565 68.565 65.992 2.573 RESID 52 (T): CB 70.787 70.787 68.068 2.719 RESID 52 (T): H 7.661 7.661 7.971 -0.310 RESID 53 (A): N 123.939 123.939 123.937 0.002 RESID 53 (A): HA 3.886 3.886 4.005 -0.118 RESID 53 (A): C 179.013 179.013 179.225 -0.212 RESID 53 (A): CA 56.197 56.197 54.749 1.448 RESID 53 (A): CB 18.717 18.717 18.183 0.533 RESID 53 (A): H 8.805 8.805 7.629 1.176 RESID 54 (D): N 118.351 118.351 117.894 0.457 RESID 54 (D): HA 4.432 4.432 4.322 0.110 RESID 54 (D): C 179.376 179.376 177.304 2.072 RESID 54 (D): CA 58.007 58.007 56.928 1.079 RESID 54 (D): CB 40.242 40.242 41.228 -0.986 RESID 54 (D): H 8.327 8.327 7.708 0.619 RESID 55 (R): N 121.120 121.120 117.554 3.566 RESID 55 (R): HA 4.175 4.175 4.211 -0.036 RESID 55 (R): C 179.550 179.550 178.882 0.668 RESID 55 (R): CA 59.285 59.285 57.517 1.768 RESID 55 (R): CB 30.320 30.320 30.095 0.225 RESID 55 (R): H 7.723 7.723 7.696 0.027 RESID 56 (L): N 118.659 118.659 121.039 -2.380 RESID 56 (L): HA 4.332 4.332 3.803 0.529 RESID 56 (L): C 179.305 179.305 177.966 1.339 RESID 56 (L): CA 57.437 57.437 57.756 -0.319 RESID 56 (L): CB 41.287 41.287 41.506 -0.219 RESID 56 (L): H 8.215 8.215 7.601 0.614 RESID 57 (K): N 122.713 122.713 118.280 4.433 RESID 57 (K): HA 4.513 4.513 4.221 0.292 RESID 57 (K): C 181.436 181.436 178.902 2.534 RESID 57 (K): CA 60.004 60.004 58.564 1.440 RESID 57 (K): CB 32.437 32.437 30.775 1.662 RESID 57 (K): H 8.914 8.914 7.796 1.118 RESID 58 (A): N 122.423 122.423 123.220 -0.797 RESID 58 (A): HA 4.210 4.210 4.211 -0.001 RESID 58 (A): C 178.516 178.516 178.928 -0.412 RESID 58 (A): CA 55.069 55.069 54.419 0.650 RESID 58 (A): CB 17.909 17.909 17.885 0.024 RESID 58 (A): H 8.026 8.026 7.753 0.273 RESID 59 (A): N 118.347 118.347 119.146 -0.799 RESID 59 (A): HA 4.486 4.486 4.427 0.059 RESID 59 (A): C 176.797 176.797 177.541 -0.744 RESID 59 (A): CA 51.758 51.758 52.125 -0.367 RESID 59 (A): CB 19.369 19.369 19.724 -0.355 RESID 59 (A): H 7.413 7.413 7.911 -0.498 RESID 60 (G): N 104.918 104.918 106.244 -1.326 RESID 60 (G): C 174.741 174.741 173.284 1.457 RESID 60 (G): CA 45.236 45.236 44.623 0.613 RESID 60 (G): H 7.694 7.694 7.816 -0.122 RESID 61 (F): N 118.862 118.862 118.589 0.273 RESID 61 (F): HA 4.495 4.495 4.937 -0.442 RESID 61 (F): C 175.204 175.204 176.181 -0.977 RESID 61 (F): CA 58.483 58.483 56.623 1.861 RESID 61 (F): CB 39.163 39.163 40.104 -0.941 RESID 61 (F): H 7.879 7.879 7.766 0.113 RESID 62 (T): N 121.319 121.319 116.651 4.668 RESID 62 (T): HA 4.303 4.303 4.196 0.107 RESID 62 (T): C 173.073 173.073 175.007 -1.934 RESID 62 (T): CA 69.389 69.389 65.067 4.322 RESID 62 (T): CB 62.478 62.478 69.335 -6.857 RESID 62 (T): H 9.493 9.493 8.331 1.162 RESID 63 (V): N 128.406 128.406 121.551 6.855 RESID 63 (V): HA 4.660 4.660 4.275 0.385 RESID 63 (V): C 177.267 177.267 174.580 2.687 RESID 63 (V): CA 60.099 60.099 61.345 -1.246 RESID 63 (V): CB 32.572 32.572 32.901 -0.329 RESID 63 (V): H 8.293 8.293 7.904 0.389 RESID 64 (T): N 118.495 118.495 118.845 -0.350 RESID 64 (T): HA 4.350 4.350 5.148 -0.798 RESID 64 (T): CA 62.182 62.182 60.554 1.628 RESID 64 (T): CB 69.143 69.143 68.885 0.258 RESID 64 (T): H 8.770 8.770 8.571 0.199 RESID 65 (D): HA 4.301 4.301 4.876 -0.575 RESID 65 (D): C 173.778 173.778 174.397 -0.619 RESID 65 (D): CA 54.287 54.287 53.313 0.973 RESID 65 (D): CB 44.018 44.018 43.238 0.780 RESID 66 (V): N 121.705 121.705 123.950 -2.245 RESID 66 (V): HA 4.863 4.863 4.870 -0.007 RESID 66 (V): C 176.234 176.234 175.675 0.559 RESID 66 (V): CA 60.597 60.597 60.687 -0.090 RESID 66 (V): CB 34.120 34.120 34.405 -0.285 RESID 66 (V): H 7.849 7.849 8.385 -0.536 RESID 67 (G): N 112.050 112.050 113.385 -1.335 RESID 67 (G): CA 45.618 45.618 44.645 0.973 RESID 67 (G): H 8.151 8.151 8.550 -0.399 RESID 68 (N): C 173.771 173.771 174.276 -0.505 RESID 68 (N): CA 53.062 53.062 51.299 1.763 RESID 68 (N): CB 39.832 39.832 39.986 -0.153 RESID 69 (L): N 121.003 121.003 124.337 -3.334 RESID 69 (L): HA 4.537 4.537 4.679 -0.142 RESID 69 (L): C 174.751 174.751 174.888 -0.137 RESID 69 (L): CA 53.925 53.925 54.679 -0.754 RESID 69 (L): CB 47.313 47.313 46.047 1.266 RESID 69 (L): H 8.276 8.276 8.415 -0.139 RESID 70 (S): N 116.269 116.269 122.250 -5.981 RESID 70 (S): C 173.777 173.777 173.507 0.270 RESID 70 (S): CA 56.923 56.923 59.231 -2.308 RESID 70 (S): CB 63.219 63.219 62.493 0.726 RESID 70 (S): H 8.122 8.122 8.618 -0.496 RESID 71 (L): N 127.999 127.999 128.055 -0.056 RESID 71 (L): HA 4.756 4.756 4.841 -0.085 RESID 71 (L): CA 52.165 52.165 51.599 0.566 RESID 71 (L): CB 44.179 44.179 42.709 1.470 RESID 71 (L): H 8.293 8.293 7.799 0.494 RESID 72 (P): HA 4.360 4.360 4.299 0.061 RESID 72 (P): C 176.922 176.922 176.794 0.128 RESID 72 (P): CA 64.244 64.244 64.564 -0.320 RESID 72 (P): CB 32.466 32.466 31.780 0.686 RESID 73 (D): N 115.106 115.106 115.435 -0.329 RESID 73 (D): HA 4.558 4.558 4.482 0.076 RESID 73 (D): C 175.809 175.809 175.443 0.366 RESID 73 (D): CA 55.145 55.145 54.445 0.700 RESID 73 (D): CB 40.778 40.778 40.424 0.354 RESID 73 (D): H 8.431 8.431 8.512 -0.081 RESID 74 (V): N 122.218 122.218 120.460 1.758 RESID 74 (V): HA 3.966 3.966 4.176 -0.210 RESID 74 (V): C 175.339 175.339 174.445 0.894 RESID 74 (V): CA 63.871 63.871 62.065 1.806 RESID 74 (V): CB 32.075 32.075 32.239 -0.164 RESID 74 (V): H 7.468 7.468 7.400 0.068 RESID 75 (A): N 128.630 128.630 130.016 -1.386 RESID 75 (A): HA 4.425 4.425 4.567 -0.142 RESID 75 (A): C 176.404 176.404 175.912 0.492 RESID 75 (A): CA 52.427 52.427 52.047 0.380 RESID 75 (A): CB 20.471 20.471 19.771 0.700 RESID 75 (A): H 8.581 8.581 8.489 0.092 RESID 76 (A): N 120.481 120.481 120.908 -0.427 RESID 76 (A): HA 4.657 4.657 4.480 0.177 RESID 76 (A): C 175.925 175.925 175.568 0.357 RESID 76 (A): CA 50.995 50.995 51.582 -0.587 RESID 76 (A): CB 22.365 22.365 21.142 1.223 RESID 76 (A): H 7.438 7.438 7.478 -0.040 RESID 77 (T): N 121.464 121.464 117.035 4.429 RESID 77 (T): HA 4.734 4.734 4.450 0.284 RESID 77 (T): C 174.143 174.143 174.141 0.002 RESID 77 (T): CA 63.914 63.914 62.367 1.547 RESID 77 (T): CB 70.070 70.070 68.897 1.173 RESID 77 (T): H 8.390 8.390 8.343 0.047 RESID 78 (T): N 123.538 123.538 123.770 -0.232 RESID 78 (T): HA 4.644 4.644 4.562 0.082 RESID 78 (T): C 181.684 181.684 172.175 9.509 RESID 78 (T): CA 62.511 62.511 61.494 1.017 RESID 78 (T): CB 72.846 72.846 72.622 0.224 RESID 78 (T): H 8.355 8.355 8.514 -0.159 RESID 79 (V): N 126.455 126.455 124.468 1.987 RESID 79 (V): HA 4.596 4.596 4.188 0.408 RESID 79 (V): C 173.702 173.702 174.460 -0.758 RESID 79 (V): CA 60.385 60.385 61.340 -0.955 RESID 79 (V): CB 33.089 33.089 32.688 0.401 RESID 79 (V): H 8.685 8.685 8.479 0.206 RESID 80 (Y): N 123.574 123.574 126.887 -3.313 RESID 80 (Y): HA 6.400 6.400 5.322 1.078 RESID 80 (Y): C 176.410 176.410 176.273 0.137 RESID 80 (Y): CA 56.608 56.608 56.053 0.555 RESID 80 (Y): CB 42.567 42.567 40.320 2.247 RESID 80 (Y): H 9.702 9.702 8.691 1.011 RESID 81 (Y): N 117.754 117.754 115.371 2.383 RESID 81 (Y): HA 5.474 5.474 5.318 0.156 RESID 81 (Y): C 173.237 173.237 174.055 -0.818 RESID 81 (Y): CA 55.498 55.498 55.898 -0.400 RESID 81 (Y): CB 42.249 42.249 41.196 1.053 RESID 81 (Y): H 8.221 8.221 8.550 -0.329 RESID 82 (T): N 111.056 111.056 116.630 -5.574 RESID 82 (T): HA 4.724 4.724 4.590 0.134 RESID 82 (T): C 174.521 174.521 175.170 -0.649 RESID 82 (T): CA 60.896 60.896 60.792 0.104 RESID 82 (T): CB 71.506 71.506 70.778 0.728 RESID 82 (T): H 8.245 8.245 7.715 0.530 RESID 83 (E): N 117.058 117.058 123.784 -6.726 RESID 83 (E): HA 4.477 4.477 4.298 0.179 RESID 83 (E): C 176.152 176.152 176.205 -0.053 RESID 83 (E): CA 57.179 57.179 57.383 -0.204 RESID 83 (E): CB 28.714 28.714 29.719 -1.005 RESID 83 (E): H 8.772 8.772 8.779 -0.007 RESID 84 (V): N 123.039 123.039 120.893 2.146 RESID 84 (V): HA 3.894 3.894 3.845 0.049 RESID 84 (V): C 177.170 177.170 176.741 0.429 RESID 84 (V): CA 63.678 63.678 63.952 -0.273 RESID 84 (V): CB 32.474 32.474 30.356 2.118 RESID 84 (V): H 7.818 7.818 7.754 0.064 RESID 85 (E): N 129.351 129.351 127.930 1.421 RESID 85 (E): HA 3.892 3.892 3.969 -0.077 RESID 85 (E): CA 59.005 59.005 58.222 0.783 RESID 85 (E): CB 29.523 29.523 28.977 0.546 RESID 85 (E): H 8.796 8.796 9.136 -0.340 RESID 86 (G): C 176.321 176.321 175.167 1.154 RESID 86 (G): CA 45.876 45.876 44.972 0.904 RESID 87 (E): N 121.773 121.773 121.933 -0.160 RESID 87 (E): HA 3.948 3.948 4.087 -0.139 RESID 87 (E): C 178.276 178.276 177.791 0.485 RESID 87 (E): CA 61.762 61.762 58.726 3.036 RESID 87 (E): CB 30.096 30.096 29.716 0.380 RESID 87 (E): H 8.133 8.133 8.037 0.096 RESID 88 (R): N 121.466 121.466 119.761 1.705 RESID 88 (R): HA 3.362 3.362 3.432 -0.070 RESID 88 (R): C 177.229 177.229 177.670 -0.441 RESID 88 (R): CA 59.493 59.493 59.111 0.382 RESID 88 (R): CB 29.059 29.059 29.318 -0.259 RESID 88 (R): H 9.132 9.132 8.498 0.634 RESID 89 (A): N 119.527 119.527 119.280 0.247 RESID 89 (A): HA 4.183 4.183 4.031 0.152 RESID 89 (A): C 181.949 181.949 179.178 2.771 RESID 89 (A): CA 55.282 55.282 54.946 0.337 RESID 89 (A): CB 18.128 18.128 18.088 0.040 RESID 89 (A): H 8.388 8.388 7.646 0.742 RESID 90 (T): N 115.279 115.279 110.834 4.445 RESID 90 (T): HA 4.146 4.146 4.301 -0.155 RESID 90 (T): C 175.118 175.118 176.509 -1.391 RESID 90 (T): CA 66.607 66.607 64.537 2.070 RESID 90 (T): CB 68.971 68.971 69.508 -0.537 RESID 90 (T): H 7.640 7.640 7.534 0.106 RESID 91 (A): N 124.784 124.784 124.624 0.160 RESID 91 (A): HA 3.769 3.769 3.979 -0.210 RESID 91 (A): C 178.546 178.546 179.045 -0.499 RESID 91 (A): CA 55.552 55.552 55.375 0.177 RESID 91 (A): CB 19.253 19.253 18.468 0.785 RESID 91 (A): H 9.095 9.095 7.963 1.132 RESID 92 (D): N 118.310 118.310 117.832 0.478 RESID 92 (D): HA 4.417 4.417 4.338 0.079 RESID 92 (D): C 179.053 179.053 178.052 1.001 RESID 92 (D): CA 57.642 57.642 57.092 0.550 RESID 92 (D): CB 40.429 40.429 40.836 -0.407 RESID 92 (D): H 8.898 8.898 8.417 0.481 RESID 93 (A): N 122.980 122.980 122.398 0.582 RESID 93 (A): HA 4.274 4.274 4.222 0.052 RESID 93 (A): C 180.933 180.933 179.449 1.484 RESID 93 (A): CA 55.575 55.575 54.687 0.888 RESID 93 (A): CB 18.176 18.176 18.738 -0.562 RESID 93 (A): H 7.424 7.424 7.153 0.271 RESID 94 (V): N 123.968 123.968 119.127 4.841 RESID 94 (V): HA 2.944 2.944 3.565 -0.621 RESID 94 (V): C 178.269 178.269 178.347 -0.078 RESID 94 (V): CA 66.399 66.399 67.100 -0.701 RESID 94 (V): CB 30.703 30.703 31.496 -0.793 RESID 94 (V): H 8.808 8.808 8.247 0.561 RESID 95 (G): N 108.282 108.282 105.714 2.568 RESID 95 (G): C 176.440 176.440 175.475 0.965 RESID 95 (G): CA 47.919 47.919 47.169 0.750 RESID 95 (G): H 9.355 9.355 8.450 0.905 RESID 96 (R): N 120.852 120.852 120.670 0.182 RESID 96 (R): HA 4.203 4.203 4.153 0.050 RESID 96 (R): C 179.101 179.101 178.241 0.860 RESID 96 (R): CA 59.210 59.210 58.867 0.343 RESID 96 (R): CB 30.534 30.534 29.843 0.691 RESID 96 (R): H 8.112 8.112 7.578 0.534 RESID 97 (T): N 117.170 117.170 115.598 1.572 RESID 97 (T): HA 3.986 3.986 4.093 -0.107 RESID 97 (T): C 175.451 175.451 176.060 -0.609 RESID 97 (T): CA 66.867 66.867 65.290 1.577 RESID 97 (T): CB 68.205 68.205 68.777 -0.572 RESID 97 (T): H 7.854 7.854 7.660 0.194 RESID 98 (L): N 115.294 115.294 121.756 -6.462 RESID 98 (L): HA 4.305 4.305 4.335 -0.030 RESID 98 (L): C 177.537 177.537 177.518 0.019 RESID 98 (L): CA 54.583 54.583 55.727 -1.144 RESID 98 (L): CB 43.373 43.373 43.047 0.326 RESID 98 (L): H 7.855 7.855 7.824 0.031 RESID 99 (G): N 111.931 111.931 104.966 6.965 RESID 99 (G): C 173.997 173.997 173.797 0.200 RESID 99 (G): CA 46.993 46.993 44.810 2.183 RESID 99 (G): H 8.101 8.101 7.798 0.303 RESID 100 (A): N 121.739 121.739 121.185 0.554 RESID 100 (A): HA 4.737 4.737 4.592 0.145 RESID 100 (A): C 175.351 175.351 175.208 0.143 RESID 100 (A): CA 50.406 50.406 50.591 -0.185 RESID 100 (A): CB 23.959 23.959 21.816 2.143 RESID 100 (A): H 8.033 8.033 7.787 0.246 RESID 101 (A): N 122.895 122.895 123.301 -0.406 RESID 101 (A): HA 4.209 4.209 4.609 -0.400 RESID 101 (A): C 175.179 175.179 176.225 -1.046 RESID 101 (A): CA 52.737 52.737 51.667 1.070 RESID 101 (A): CB 19.814 19.814 19.676 0.138 RESID 101 (A): H 7.782 7.782 8.686 -0.904 RESID 102 (V): N 120.035 120.035 117.758 2.277 RESID 102 (V): HA 5.054 5.054 5.350 -0.296 RESID 102 (V): C 176.587 176.587 175.557 1.030 RESID 102 (V): CA 60.988 60.988 60.422 0.566 RESID 102 (V): CB 33.725 33.725 32.704 1.021 RESID 102 (V): H 7.872 7.872 8.381 -0.509 RESID 103 (E): N 126.469 126.469 125.016 1.453 RESID 103 (E): HA 4.879 4.879 4.698 0.181 RESID 103 (E): C 174.343 174.343 174.920 -0.577 RESID 103 (E): CA 54.351 54.351 53.793 0.558 RESID 103 (E): CB 35.595 35.595 33.866 1.729 RESID 103 (E): H 9.215 9.215 8.901 0.314 RESID 104 (L): N 123.109 123.109 120.036 3.073 RESID 104 (L): HA 3.591 3.591 3.632 -0.041 RESID 104 (L): C 178.379 178.379 178.879 -0.500 RESID 104 (L): CA 54.920 54.920 54.741 0.179 RESID 104 (L): CB 42.910 42.910 42.078 0.832 RESID 104 (L): H 8.273 8.273 8.381 -0.108 RESID 105 (R): N 119.790 119.790 118.930 0.860 RESID 105 (R): HA 4.261 4.261 3.952 0.309 RESID 105 (R): C 177.043 177.043 176.297 0.746 RESID 105 (R): CA 59.310 59.310 58.003 1.307 RESID 105 (R): CB 32.077 32.077 30.493 1.584 RESID 105 (R): H 8.300 8.300 8.442 -0.142 RESID 106 (L): N 122.431 122.431 115.358 7.073 RESID 106 (L): HA 4.398 4.398 4.026 0.372 RESID 106 (L): CA 54.701 54.701 54.387 0.314 RESID 106 (L): CB 42.469 42.469 40.721 1.748 RESID 106 (L): H 8.026 8.026 7.758 0.268 RESID 107 (P): HA 4.239 4.239 4.118 0.121 RESID 107 (P): C 179.627 179.627 177.962 1.665 RESID 107 (P): CA 65.898 65.898 65.451 0.447 RESID 107 (P): CB 31.519 31.519 31.750 -0.231 RESID 108 (E): N 116.744 116.744 116.756 -0.012 RESID 108 (E): HA 4.098 4.098 3.959 0.139 RESID 108 (E): C 176.957 176.957 178.774 -1.817 RESID 108 (E): CA 59.584 59.584 58.953 0.631 RESID 108 (E): CB 29.157 29.157 28.517 0.640 RESID 108 (E): H 9.605 9.605 8.654 0.951 RESID 109 (L): N 116.575 116.575 116.425 0.150 RESID 109 (L): HA 4.530 4.530 4.276 0.254 RESID 109 (L): C 177.894 177.894 177.139 0.755 RESID 109 (L): CA 53.489 53.489 56.243 -2.754 RESID 109 (L): CB 42.241 42.241 41.576 0.665 RESID 109 (L): H 7.630 7.630 7.389 0.241 RESID 110 (S): N 117.031 117.031 114.059 2.972 RESID 110 (S): HA 3.943 3.943 4.198 -0.255 RESID 110 (S): C 174.273 174.273 175.638 -1.365 RESID 110 (S): CA 59.543 59.543 60.559 -1.016 RESID 110 (S): CB 63.609 63.609 63.319 0.290 RESID 110 (S): H 7.757 7.757 7.759 -0.002 RESID 111 (D): N 117.804 117.804 121.934 -4.130 RESID 111 (D): HA 4.582 4.582 4.800 -0.218 RESID 111 (D): C 176.760 176.760 175.437 1.323 RESID 111 (D): CA 53.976 53.976 54.381 -0.405 RESID 111 (D): CB 40.183 40.183 42.778 -2.595 RESID 111 (D): H 8.315 8.315 7.654 0.661 RESID 112 (Q): N 119.300 119.300 119.564 -0.264 RESID 112 (Q): HA 4.300 4.300 4.623 -0.323 RESID 112 (Q): CA 55.014 55.014 53.130 1.884 RESID 112 (Q): CB 26.568 26.568 28.581 -2.013 RESID 112 (Q): H 7.212 7.212 7.439 -0.227 RESID 114 (P): HA 4.527 4.527 4.201 0.326 RESID 114 (P): C 175.464 175.464 176.703 -1.239 RESID 114 (P): CA 64.069 64.069 63.067 1.002 RESID 114 (P): CB 32.447 32.447 32.763 -0.316 RESID 115 (G): N 113.817 113.817 105.965 7.852 RESID 115 (G): C 173.552 173.552 173.171 0.381 RESID 115 (G): CA 43.953 43.953 44.542 -0.589 RESID 115 (G): H 8.443 8.443 8.063 0.380 RESID 116 (V): N 122.049 122.049 122.410 -0.361 RESID 116 (V): HA 4.131 4.131 4.455 -0.324 RESID 116 (V): C 174.533 174.533 175.491 -0.958 RESID 116 (V): CA 63.916 63.916 63.696 0.220 RESID 116 (V): CB 32.342 32.342 32.223 0.119 RESID 116 (V): H 8.957 8.957 8.119 0.838 RESID 117 (I): N 126.102 126.102 130.039 -3.937 RESID 117 (I): HA 4.939 4.939 4.857 0.082 RESID 117 (I): C 174.181 174.181 175.384 -1.203 RESID 117 (I): CA 60.069 60.069 60.060 0.009 RESID 117 (I): CB 42.368 42.368 39.747 2.621 RESID 117 (I): H 7.863 7.863 8.472 -0.609 RESID 118 (V): N 127.665 127.665 129.923 -2.258 RESID 118 (V): HA 4.924 4.924 4.144 0.780 RESID 118 (V): C 175.224 175.224 175.335 -0.111 RESID 118 (V): CA 60.580 60.580 62.131 -1.551 RESID 118 (V): CB 33.945 33.945 31.717 2.228 RESID 118 (V): H 9.348 9.348 8.668 0.680 RESID 119 (V): N 121.828 121.828 126.386 -4.558 RESID 119 (V): HA 5.563 5.563 5.279 0.284 RESID 119 (V): C 174.425 174.425 174.805 -0.380 RESID 119 (V): CA 58.691 58.691 60.005 -1.314 RESID 119 (V): CB 32.886 32.886 32.944 -0.058 RESID 119 (V): H 9.096 9.096 8.537 0.559 RESID 120 (V): N 120.260 120.260 126.811 -6.551 RESID 120 (V): HA 4.818 4.818 4.473 0.345 RESID 120 (V): C 175.649 175.649 175.098 0.551 RESID 120 (V): CA 60.631 60.631 61.200 -0.569 RESID 120 (V): CB 34.550 34.550 35.323 -0.773 RESID 120 (V): H 8.809 8.809 8.571 0.238 RESID 121 (T): N 114.564 114.564 120.896 -6.332 RESID 121 (T): HA 4.428 4.428 4.681 -0.253 RESID 121 (T): C 173.833 173.833 173.999 -0.166 RESID 121 (T): CA 60.834 60.834 59.642 1.192 RESID 121 (T): CB 69.413 69.413 70.378 -0.965 RESID 121 (T): H 7.859 7.859 8.391 -0.532 N HA C CA CB H RESID 7 (E): 2.150 0.325 0.428 0.052 0.555 0.177 RESID 8 (D): 1.059 0.028 0.967 0.371 0.953 0.189 RESID 9 (D): -0.159 0.101 ----- -0.686 0.154 -0.071 RESID 11 (S): ----- ----- 1.314 0.907 -0.013 ----- RESID 12 (A): -1.590 -0.733 2.252 1.354 -1.360 -0.801 RESID 13 (I): -3.329 -0.671 ----- 0.683 -1.747 -1.009 RESID 14 (S): -1.881 ----- ----- ----- ----- -0.157 RESID 21 (A): ----- -0.245 -0.172 -0.332 -0.229 ----- RESID 22 (A): -1.349 0.095 ----- 0.450 -0.350 -0.235 RESID 28 (V): ----- -0.413 0.738 0.268 -0.462 ----- RESID 29 (K): 1.514 -0.005 ----- 0.202 -0.236 -0.098 RESID 30 (P): ----- -0.019 0.065 -0.173 -0.184 ----- RESID 31 (A): -0.188 0.009 -0.395 0.250 -0.040 0.006 RESID 32 (A): -2.332 0.142 ----- 0.528 -0.356 -0.114 RESID 33 (P): ----- -0.459 0.634 0.551 -0.661 ----- RESID 34 (R): -2.301 0.345 0.239 -0.646 1.412 0.057 RESID 35 (A): 7.884 0.162 0.544 0.291 -0.489 0.411 RESID 36 (E): 0.259 -0.198 -0.692 0.442 0.054 -0.135 RESID 37 (V): -1.085 0.525 0.269 -0.666 0.160 0.030 RESID 38 (R): -2.334 -0.416 -0.456 0.996 1.442 -0.420 RESID 39 (V): -4.883 0.194 -1.230 -0.061 2.703 -0.759 RESID 40 (Y): -6.087 -0.066 -0.219 -0.906 3.442 0.657 RESID 41 (N): -1.784 -0.212 0.382 -0.235 1.142 0.585 RESID 42 (I): -6.220 1.119 1.044 -2.749 -0.475 0.318 RESID 43 (S): 5.843 0.108 ----- 2.391 1.276 0.860 RESID 44 (G): ----- ----- -0.029 -0.500 ----- ----- RESID 45 (T): 3.796 0.410 ----- -0.604 0.856 0.444 RESID 47 (G): ----- ----- 0.060 -0.498 ----- ----- RESID 48 (A): -2.376 -0.093 ----- 1.165 0.203 -0.766 RESID 49 (A): ----- 0.092 -0.875 -0.104 0.222 ----- RESID 50 (A): 2.748 -0.072 0.595 1.703 -0.683 0.371 RESID 51 (R): -2.430 0.014 1.633 1.212 0.458 -0.023 RESID 52 (T): 3.873 0.159 -0.358 2.573 2.719 -0.310 RESID 53 (A): 0.002 -0.118 -0.212 1.448 0.533 1.176 RESID 54 (D): 0.457 0.110 2.072 1.079 -0.986 0.619 RESID 55 (R): 3.566 -0.036 0.668 1.768 0.225 0.027 RESID 56 (L): -2.380 0.529 1.339 -0.319 -0.219 0.614 RESID 57 (K): 4.433 0.292 2.534 1.440 1.662 1.118 RESID 58 (A): -0.797 -0.001 -0.412 0.650 0.024 0.273 RESID 59 (A): -0.799 0.059 -0.744 -0.367 -0.355 -0.498 RESID 60 (G): -1.326 ----- 1.457 0.613 ----- -0.122 RESID 61 (F): 0.273 -0.442 -0.977 1.861 -0.941 0.113 RESID 62 (T): 4.668 0.107 -1.934 4.322 -6.857 1.162 RESID 63 (V): 6.855 0.385 2.687 -1.246 -0.329 0.389 RESID 64 (T): -0.350 -0.798 ----- 1.628 0.258 0.199 RESID 65 (D): ----- -0.575 -0.619 0.973 0.780 ----- RESID 66 (V): -2.245 -0.007 0.559 -0.090 -0.285 -0.536 RESID 67 (G): -1.335 ----- ----- 0.973 ----- -0.399 RESID 68 (N): ----- ----- -0.505 1.763 -0.153 ----- RESID 69 (L): -3.334 -0.142 -0.137 -0.754 1.266 -0.139 RESID 70 (S): -5.981 ----- 0.270 -2.308 0.726 -0.496 RESID 71 (L): -0.056 -0.085 ----- 0.566 1.470 0.494 RESID 72 (P): ----- 0.061 0.128 -0.320 0.686 ----- RESID 73 (D): -0.329 0.076 0.366 0.700 0.354 -0.081 RESID 74 (V): 1.758 -0.210 0.894 1.806 -0.164 0.068 RESID 75 (A): -1.386 -0.142 0.492 0.380 0.700 0.092 RESID 76 (A): -0.427 0.177 0.357 -0.587 1.223 -0.040 RESID 77 (T): 4.429 0.284 0.002 1.547 1.173 0.047 RESID 78 (T): -0.232 0.082 9.509 1.017 0.224 -0.159 RESID 79 (V): 1.987 0.408 -0.758 -0.955 0.401 0.206 RESID 80 (Y): -3.313 1.078 0.137 0.555 2.247 1.011 RESID 81 (Y): 2.383 0.156 -0.818 -0.400 1.053 -0.329 RESID 82 (T): -5.574 0.134 -0.649 0.104 0.728 0.530 RESID 83 (E): -6.726 0.179 -0.053 -0.204 -1.005 -0.007 RESID 84 (V): 2.146 0.049 0.429 -0.273 2.118 0.064 RESID 85 (E): 1.421 -0.077 ----- 0.783 0.546 -0.340 RESID 86 (G): ----- ----- 1.154 0.904 ----- ----- RESID 87 (E): -0.160 -0.139 0.485 3.036 0.380 0.096 RESID 88 (R): 1.705 -0.070 -0.441 0.382 -0.259 0.634 RESID 89 (A): 0.247 0.152 2.771 0.337 0.040 0.742 RESID 90 (T): 4.445 -0.155 -1.391 2.070 -0.537 0.106 RESID 91 (A): 0.160 -0.210 -0.499 0.177 0.785 1.132 RESID 92 (D): 0.478 0.079 1.001 0.550 -0.407 0.481 RESID 93 (A): 0.582 0.052 1.484 0.888 -0.562 0.271 RESID 94 (V): 4.841 -0.621 -0.078 -0.701 -0.793 0.561 RESID 95 (G): 2.568 ----- 0.965 0.750 ----- 0.905 RESID 96 (R): 0.182 0.050 0.860 0.343 0.691 0.534 RESID 97 (T): 1.572 -0.107 -0.609 1.577 -0.572 0.194 RESID 98 (L): -6.462 -0.030 0.019 -1.144 0.326 0.031 RESID 99 (G): 6.965 ----- 0.200 2.183 ----- 0.303 RESID 100 (A): 0.554 0.145 0.143 -0.185 2.143 0.246 RESID 101 (A): -0.406 -0.400 -1.046 1.070 0.138 -0.904 RESID 102 (V): 2.277 -0.296 1.030 0.566 1.021 -0.509 RESID 103 (E): 1.453 0.181 -0.577 0.558 1.729 0.314 RESID 104 (L): 3.073 -0.041 -0.500 0.179 0.832 -0.108 RESID 105 (R): 0.860 0.309 0.746 1.307 1.584 -0.142 RESID 106 (L): 7.073 0.372 ----- 0.314 1.748 0.268 RESID 107 (P): ----- 0.121 1.665 0.447 -0.231 ----- RESID 108 (E): -0.012 0.139 -1.817 0.631 0.640 0.951 RESID 109 (L): 0.150 0.254 0.755 -2.754 0.665 0.241 RESID 110 (S): 2.972 -0.255 -1.365 -1.016 0.290 -0.002 RESID 111 (D): -4.130 -0.218 1.323 -0.405 -2.595 0.661 RESID 112 (Q): -0.264 -0.323 ----- 1.884 -2.013 -0.227 RESID 114 (P): ----- 0.326 -1.239 1.002 -0.316 ----- RESID 115 (G): 7.852 ----- 0.381 -0.589 ----- 0.380 RESID 116 (V): -0.361 -0.324 -0.958 0.220 0.119 0.838 RESID 117 (I): -3.937 0.082 -1.203 0.009 2.621 -0.609 RESID 118 (V): -2.258 0.780 -0.111 -1.551 2.228 0.680 RESID 119 (V): -4.558 0.284 -0.380 -1.314 -0.058 0.559 RESID 120 (V): -6.551 0.345 0.551 -0.569 -0.773 0.238 RESID 121 (T): -6.332 -0.253 -0.166 1.192 -0.965 -0.532 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 87 Average Difference: -0.013 +/- 3.428 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 101 Average Difference: -0.042 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 1.416 ppm Count: 87 Average Difference: -0.303 +/- 1.391 ppm DATA CS_STAT_INFO CA RMS: 1.180 ppm Count: 101 Average Difference: -0.385 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 1.312 ppm Count: 93 Average Difference: -0.277 +/- 1.290 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 87 Average Difference: -0.145 +/- 0.490 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.969 -0.304 RESID 6 (S): CA 58.745 58.745 59.094 -0.349 RESID 6 (S): CB 63.870 63.870 62.471 1.399 RESID 7 (E): N 122.278 122.278 124.739 -2.461 RESID 7 (E): HA 4.728 4.728 4.382 0.346 RESID 7 (E): C 176.279 176.279 176.436 -0.157 RESID 7 (E): CA 56.894 56.894 56.725 0.169 RESID 7 (E): CB 30.209 30.209 29.988 0.221 RESID 7 (E): H 8.475 8.475 8.147 0.328 RESID 8 (D): N 120.753 120.753 121.396 -0.643 RESID 8 (D): HA 4.709 4.709 4.482 0.227 RESID 8 (D): C 176.070 176.070 176.381 -0.311 RESID 8 (D): CA 54.366 54.366 55.268 -0.902 RESID 8 (D): CB 41.459 41.459 41.056 0.403 RESID 8 (D): H 8.206 8.206 7.974 0.232 RESID 9 (D): N 121.430 121.430 118.928 2.502 RESID 9 (D): HA 4.703 4.703 4.395 0.308 RESID 9 (D): CA 54.444 54.444 54.878 -0.434 RESID 9 (D): CB 41.220 41.220 40.322 0.898 RESID 9 (D): H 8.256 8.256 8.726 -0.470 RESID 11 (S): C 174.517 174.517 173.678 0.839 RESID 11 (S): CA 59.364 59.364 58.114 1.250 RESID 11 (S): CB 63.989 63.989 63.916 0.073 RESID 12 (A): N 125.500 125.500 123.966 1.534 RESID 12 (A): HA 4.356 4.356 4.906 -0.550 RESID 12 (A): C 177.811 177.811 176.327 1.484 RESID 12 (A): CA 52.815 52.815 51.435 1.380 RESID 12 (A): CB 19.204 19.204 20.057 -0.853 RESID 12 (A): H 8.087 8.087 8.713 -0.626 RESID 13 (I): N 119.045 119.045 119.638 -0.593 RESID 13 (I): HA 4.193 4.193 5.137 -0.944 RESID 13 (I): CA 61.163 61.163 59.859 1.304 RESID 13 (I): CB 38.721 38.721 40.665 -1.944 RESID 13 (I): H 7.938 7.938 8.694 -0.756 RESID 14 (S): N 119.662 119.662 117.230 2.432 RESID 14 (S): H 8.339 8.339 8.522 -0.183 RESID 21 (A): HA 4.286 4.286 4.687 -0.401 RESID 21 (A): C 177.013 177.013 175.766 1.247 RESID 21 (A): CA 51.585 51.585 51.642 -0.057 RESID 21 (A): CB 19.339 19.339 19.906 -0.567 RESID 22 (A): N 124.579 124.579 123.554 1.025 RESID 22 (A): HA 4.725 4.725 5.152 -0.427 RESID 22 (A): CA 50.310 50.310 50.890 -0.580 RESID 22 (A): CB 18.232 18.232 19.460 -1.228 RESID 22 (A): H 8.182 8.182 8.846 -0.664 RESID 28 (V): HA 4.135 4.135 4.246 -0.111 RESID 28 (V): C 175.779 175.779 174.674 1.105 RESID 28 (V): CA 62.167 62.167 62.555 -0.388 RESID 28 (V): CB 32.681 32.681 33.304 -0.623 RESID 29 (K): N 126.858 126.858 129.218 -2.360 RESID 29 (K): HA 4.712 4.712 4.740 -0.028 RESID 29 (K): CA 54.135 54.135 53.727 0.408 RESID 29 (K): CB 32.646 32.646 32.787 -0.141 RESID 29 (K): H 8.346 8.346 8.400 -0.054 RESID 30 (P): HA 4.402 4.402 4.396 0.006 RESID 30 (P): C 176.435 176.435 176.436 -0.001 RESID 30 (P): CA 62.776 62.776 62.456 0.320 RESID 30 (P): CB 32.154 32.154 32.562 -0.409 RESID 31 (A): N 124.680 124.680 124.617 0.063 RESID 31 (A): HA 4.347 4.347 4.288 0.059 RESID 31 (A): C 176.860 176.860 177.496 -0.636 RESID 31 (A): CA 52.316 52.316 51.871 0.445 RESID 31 (A): CB 19.398 19.398 18.651 0.747 RESID 31 (A): H 8.324 8.324 8.153 0.171 RESID 32 (A): N 125.011 125.011 128.963 -3.952 RESID 32 (A): HA 4.736 4.736 4.688 0.048 RESID 32 (A): CA 50.487 50.487 49.412 1.075 RESID 32 (A): CB 18.203 18.203 18.942 -0.739 RESID 32 (A): H 8.246 8.246 8.307 -0.061 RESID 33 (P): HA 4.466 4.466 4.989 -0.523 RESID 33 (P): C 176.834 176.834 176.367 0.467 RESID 33 (P): CA 62.825 62.825 62.035 0.790 RESID 33 (P): CB 31.995 31.995 33.067 -1.072 RESID 34 (R): N 121.170 121.170 120.299 0.871 RESID 34 (R): HA 4.386 4.386 4.110 0.276 RESID 34 (R): C 175.853 175.853 175.547 0.306 RESID 34 (R): CA 55.912 55.912 57.255 -1.343 RESID 34 (R): CB 31.672 31.672 30.615 1.057 RESID 34 (R): H 8.349 8.349 8.195 0.154 RESID 35 (A): N 124.878 124.878 118.623 6.255 RESID 35 (A): HA 4.612 4.612 4.431 0.181 RESID 35 (A): C 176.170 176.170 175.555 0.615 RESID 35 (A): CA 51.566 51.566 50.874 0.692 RESID 35 (A): CB 20.722 20.722 21.432 -0.710 RESID 35 (A): H 8.008 8.008 7.611 0.397 RESID 36 (E): N 119.776 119.776 120.643 -0.867 RESID 36 (E): HA 4.431 4.431 4.867 -0.436 RESID 36 (E): C 174.618 174.618 175.218 -0.600 RESID 36 (E): CA 56.472 56.472 55.176 1.296 RESID 36 (E): CB 31.124 31.124 30.462 0.662 RESID 36 (E): H 8.495 8.495 8.428 0.067 RESID 37 (V): N 119.808 119.808 121.762 -1.954 RESID 37 (V): HA 4.902 4.902 4.604 0.298 RESID 37 (V): C 174.285 174.285 175.110 -0.825 RESID 37 (V): CA 60.639 60.639 60.734 -0.095 RESID 37 (V): CB 34.612 34.612 34.946 -0.334 RESID 37 (V): H 8.494 8.494 8.664 -0.170 RESID 38 (R): N 124.534 124.534 122.097 2.437 RESID 38 (R): HA 4.926 4.926 5.021 -0.095 RESID 38 (R): C 174.239 174.239 173.593 0.646 RESID 38 (R): CA 55.092 55.092 54.323 0.769 RESID 38 (R): CB 34.190 34.190 32.340 1.850 RESID 38 (R): H 8.652 8.652 8.930 -0.278 RESID 39 (V): N 121.231 121.231 124.892 -3.661 RESID 39 (V): HA 4.798 4.798 4.577 0.221 RESID 39 (V): C 173.357 173.357 174.119 -0.762 RESID 39 (V): CA 60.638 60.638 61.135 -0.497 RESID 39 (V): CB 34.294 34.294 33.251 1.043 RESID 39 (V): H 7.934 7.934 8.325 -0.391 RESID 40 (Y): N 122.262 122.262 126.799 -4.537 RESID 40 (Y): HA 5.154 5.154 5.375 -0.221 RESID 40 (Y): C 175.124 175.124 175.381 -0.257 RESID 40 (Y): CA 55.540 55.540 55.069 0.471 RESID 40 (Y): CB 42.223 42.223 40.855 1.368 RESID 40 (Y): H 9.343 9.343 8.883 0.460 RESID 41 (N): N 121.684 121.684 121.796 -0.112 RESID 41 (N): HA 5.032 5.032 5.165 -0.133 RESID 41 (N): C 176.301 176.301 175.857 0.444 RESID 41 (N): CA 52.635 52.635 53.297 -0.662 RESID 41 (N): CB 39.836 39.836 38.642 1.194 RESID 41 (N): H 9.287 9.287 8.703 0.584 RESID 42 (I): N 119.462 119.462 125.695 -6.233 RESID 42 (I): HA 5.450 5.450 4.741 0.709 RESID 42 (I): C 176.450 176.450 175.680 0.770 RESID 42 (I): CA 60.513 60.513 60.910 -0.397 RESID 42 (I): CB 38.597 38.597 39.222 -0.625 RESID 42 (I): H 8.541 8.541 8.136 0.405 RESID 43 (S): N 118.212 118.212 113.715 4.497 RESID 43 (S): HA 4.729 4.729 4.705 0.024 RESID 43 (S): CA 58.598 58.598 56.794 1.804 RESID 43 (S): CB 66.262 66.262 66.069 0.193 RESID 43 (S): H 8.142 8.142 7.369 0.773 RESID 44 (G): C 174.414 174.414 173.608 0.806 RESID 44 (G): CA 45.379 45.379 45.972 -0.593 RESID 45 (T): N 116.371 116.371 116.561 -0.190 RESID 45 (T): HA 4.384 4.384 4.540 -0.156 RESID 45 (T): CA 61.814 61.814 60.440 1.374 RESID 45 (T): CB 69.787 69.787 70.854 -1.067 RESID 45 (T): H 8.298 8.298 7.659 0.639 RESID 47 (G): C 175.691 175.691 175.662 0.029 RESID 47 (G): CA 46.191 46.191 46.002 0.189 RESID 48 (A): N 121.957 121.957 124.387 -2.430 RESID 48 (A): HA 4.029 4.029 4.140 -0.111 RESID 48 (A): CA 55.402 55.402 54.259 1.143 RESID 48 (A): CB 18.492 18.492 18.383 0.110 RESID 48 (A): H 7.511 7.511 8.144 -0.633 RESID 49 (A): HA 3.984 3.984 3.932 0.052 RESID 49 (A): C 178.073 178.073 178.933 -0.860 RESID 49 (A): CA 54.861 54.861 55.014 -0.153 RESID 49 (A): CB 18.689 18.689 18.378 0.311 RESID 50 (A): N 122.654 122.654 119.982 2.672 RESID 50 (A): HA 3.989 3.989 4.026 -0.037 RESID 50 (A): C 179.642 179.642 179.176 0.466 RESID 50 (A): CA 55.851 55.851 54.341 1.510 RESID 50 (A): CB 17.788 17.788 18.119 -0.331 RESID 50 (A): H 7.965 7.965 7.623 0.342 RESID 51 (R): N 116.659 116.659 119.178 -2.519 RESID 51 (R): HA 4.191 4.191 4.100 0.091 RESID 51 (R): C 179.931 179.931 178.335 1.596 RESID 51 (R): CA 59.512 59.512 58.832 0.680 RESID 51 (R): CB 30.463 30.463 29.837 0.625 RESID 51 (R): H 7.982 7.982 8.070 -0.088 RESID 52 (T): N 117.745 117.745 113.242 4.503 RESID 52 (T): HA 4.162 4.162 4.121 0.041 RESID 52 (T): C 175.626 175.626 175.893 -0.267 RESID 52 (T): CA 68.565 68.565 65.522 3.043 RESID 52 (T): CB 70.787 70.787 68.491 2.296 RESID 52 (T): H 7.661 7.661 7.626 0.035 RESID 53 (A): N 123.939 123.939 123.018 0.921 RESID 53 (A): HA 3.886 3.886 3.927 -0.041 RESID 53 (A): C 179.013 179.013 179.159 -0.146 RESID 53 (A): CA 56.197 56.197 54.623 1.573 RESID 53 (A): CB 18.717 18.717 18.242 0.475 RESID 53 (A): H 8.805 8.805 7.721 1.084 RESID 54 (D): N 118.351 118.351 119.829 -1.478 RESID 54 (D): HA 4.432 4.432 4.291 0.141 RESID 54 (D): C 179.376 179.376 177.868 1.508 RESID 54 (D): CA 58.007 58.007 57.343 0.664 RESID 54 (D): CB 40.242 40.242 40.984 -0.742 RESID 54 (D): H 8.327 8.327 7.970 0.357 RESID 55 (R): N 121.120 121.120 118.439 2.681 RESID 55 (R): HA 4.175 4.175 4.190 -0.015 RESID 55 (R): C 179.550 179.550 178.812 0.738 RESID 55 (R): CA 59.285 59.285 58.097 1.188 RESID 55 (R): CB 30.320 30.320 30.444 -0.124 RESID 55 (R): H 7.723 7.723 7.446 0.277 RESID 56 (L): N 118.659 118.659 121.472 -2.813 RESID 56 (L): HA 4.332 4.332 3.804 0.528 RESID 56 (L): C 179.305 179.305 178.261 1.044 RESID 56 (L): CA 57.437 57.437 57.808 -0.371 RESID 56 (L): CB 41.287 41.287 41.563 -0.276 RESID 56 (L): H 8.215 8.215 7.538 0.677 RESID 57 (K): N 122.713 122.713 119.285 3.428 RESID 57 (K): HA 4.513 4.513 4.098 0.415 RESID 57 (K): C 181.436 181.436 178.565 2.871 RESID 57 (K): CA 60.004 60.004 59.629 0.375 RESID 57 (K): CB 32.437 32.437 32.313 0.124 RESID 57 (K): H 8.914 8.914 7.652 1.262 RESID 58 (A): N 122.423 122.423 119.883 2.540 RESID 58 (A): HA 4.210 4.210 4.255 -0.045 RESID 58 (A): C 178.516 178.516 178.352 0.164 RESID 58 (A): CA 55.069 55.069 53.727 1.342 RESID 58 (A): CB 17.909 17.909 18.545 -0.636 RESID 58 (A): H 8.026 8.026 7.711 0.315 RESID 59 (A): N 118.347 118.347 119.992 -1.645 RESID 59 (A): HA 4.486 4.486 4.477 0.009 RESID 59 (A): C 176.797 176.797 177.595 -0.798 RESID 59 (A): CA 51.758 51.758 51.878 -0.120 RESID 59 (A): CB 19.369 19.369 19.361 0.008 RESID 59 (A): H 7.413 7.413 7.687 -0.274 RESID 60 (G): N 104.918 104.918 105.955 -1.037 RESID 60 (G): C 174.741 174.741 173.351 1.390 RESID 60 (G): CA 45.236 45.236 44.755 0.481 RESID 60 (G): H 7.694 7.694 7.837 -0.143 RESID 61 (F): N 118.862 118.862 118.860 0.002 RESID 61 (F): HA 4.495 4.495 4.772 -0.277 RESID 61 (F): C 175.204 175.204 176.010 -0.806 RESID 61 (F): CA 58.483 58.483 56.898 1.585 RESID 61 (F): CB 39.163 39.163 40.563 -1.401 RESID 61 (F): H 7.879 7.879 7.854 0.025 RESID 62 (T): N 121.319 121.319 117.129 4.190 RESID 62 (T): HA 4.303 4.303 4.183 0.120 RESID 62 (T): C 173.073 173.073 174.498 -1.425 RESID 62 (T): CA 69.389 69.389 65.332 4.057 RESID 62 (T): CB 62.478 62.478 69.372 -6.894 RESID 62 (T): H 9.493 9.493 8.348 1.145 RESID 63 (V): N 128.406 128.406 113.352 15.054 RESID 63 (V): HA 4.660 4.660 4.520 0.140 RESID 63 (V): C 177.267 177.267 173.932 3.335 RESID 63 (V): CA 60.099 60.099 59.713 0.386 RESID 63 (V): CB 32.572 32.572 34.695 -2.123 RESID 63 (V): H 8.293 8.293 7.518 0.775 RESID 64 (T): N 118.495 118.495 114.086 4.409 RESID 64 (T): HA 4.350 4.350 5.233 -0.883 RESID 64 (T): CA 62.182 62.182 59.800 2.382 RESID 64 (T): CB 69.143 69.143 70.618 -1.475 RESID 64 (T): H 8.770 8.770 8.015 0.755 RESID 65 (D): HA 4.301 4.301 4.880 -0.579 RESID 65 (D): C 173.778 173.778 174.411 -0.633 RESID 65 (D): CA 54.287 54.287 53.537 0.750 RESID 65 (D): CB 44.018 44.018 42.940 1.078 RESID 66 (V): N 121.705 121.705 125.306 -3.601 RESID 66 (V): HA 4.863 4.863 4.999 -0.136 RESID 66 (V): C 176.234 176.234 176.188 0.046 RESID 66 (V): CA 60.597 60.597 60.939 -0.342 RESID 66 (V): CB 34.120 34.120 33.523 0.597 RESID 66 (V): H 7.849 7.849 8.426 -0.577 RESID 67 (G): N 112.050 112.050 114.987 -2.937 RESID 67 (G): CA 45.618 45.618 44.914 0.704 RESID 67 (G): H 8.151 8.151 8.783 -0.632 RESID 68 (N): C 173.771 173.771 173.970 -0.199 RESID 68 (N): CA 53.062 53.062 52.448 0.614 RESID 68 (N): CB 39.832 39.832 41.129 -1.297 RESID 69 (L): N 121.003 121.003 123.260 -2.257 RESID 69 (L): HA 4.537 4.537 4.659 -0.122 RESID 69 (L): C 174.751 174.751 175.144 -0.393 RESID 69 (L): CA 53.925 53.925 54.341 -0.416 RESID 69 (L): CB 47.313 47.313 46.120 1.193 RESID 69 (L): H 8.276 8.276 8.623 -0.347 RESID 70 (S): N 116.269 116.269 117.391 -1.122 RESID 70 (S): C 173.777 173.777 173.370 0.407 RESID 70 (S): CA 56.923 56.923 57.868 -0.945 RESID 70 (S): CB 63.219 63.219 63.641 -0.422 RESID 70 (S): H 8.122 8.122 8.528 -0.406 RESID 71 (L): N 127.999 127.999 126.232 1.767 RESID 71 (L): HA 4.756 4.756 4.807 -0.051 RESID 71 (L): CA 52.165 52.165 51.546 0.619 RESID 71 (L): CB 44.179 44.179 43.381 0.798 RESID 71 (L): H 8.293 8.293 8.270 0.023 RESID 72 (P): HA 4.360 4.360 4.314 0.046 RESID 72 (P): C 176.922 176.922 176.677 0.245 RESID 72 (P): CA 64.244 64.244 64.289 -0.045 RESID 72 (P): CB 32.466 32.466 32.000 0.466 RESID 73 (D): N 115.106 115.106 116.610 -1.504 RESID 73 (D): HA 4.558 4.558 4.502 0.056 RESID 73 (D): C 175.809 175.809 174.764 1.045 RESID 73 (D): CA 55.145 55.145 54.523 0.622 RESID 73 (D): CB 40.778 40.778 40.588 0.190 RESID 73 (D): H 8.431 8.431 8.444 -0.013 RESID 74 (V): N 122.218 122.218 113.384 8.834 RESID 74 (V): HA 3.966 3.966 4.646 -0.680 RESID 74 (V): C 175.339 175.339 174.311 1.028 RESID 74 (V): CA 63.871 63.871 60.767 3.104 RESID 74 (V): CB 32.075 32.075 32.982 -0.907 RESID 74 (V): H 7.468 7.468 7.619 -0.151 RESID 75 (A): N 128.630 128.630 128.351 0.279 RESID 75 (A): HA 4.425 4.425 4.572 -0.147 RESID 75 (A): C 176.404 176.404 176.010 0.394 RESID 75 (A): CA 52.427 52.427 52.201 0.226 RESID 75 (A): CB 20.471 20.471 20.017 0.454 RESID 75 (A): H 8.581 8.581 8.604 -0.023 RESID 76 (A): N 120.481 120.481 120.976 -0.495 RESID 76 (A): HA 4.657 4.657 4.712 -0.055 RESID 76 (A): C 175.925 175.925 175.748 0.177 RESID 76 (A): CA 50.995 50.995 50.992 0.003 RESID 76 (A): CB 22.365 22.365 21.115 1.250 RESID 76 (A): H 7.438 7.438 7.519 -0.081 RESID 77 (T): N 121.464 121.464 117.165 4.299 RESID 77 (T): HA 4.734 4.734 4.542 0.192 RESID 77 (T): C 174.143 174.143 173.775 0.368 RESID 77 (T): CA 63.914 63.914 62.480 1.434 RESID 77 (T): CB 70.070 70.070 68.476 1.594 RESID 77 (T): H 8.390 8.390 8.392 -0.002 RESID 78 (T): N 123.538 123.538 124.989 -1.451 RESID 78 (T): HA 4.644 4.644 4.784 -0.140 RESID 78 (T): C 181.684 181.684 172.742 8.942 RESID 78 (T): CA 62.511 62.511 61.946 0.565 RESID 78 (T): CB 72.846 72.846 72.786 0.060 RESID 78 (T): H 8.355 8.355 8.822 -0.467 RESID 79 (V): N 126.455 126.455 125.630 0.825 RESID 79 (V): HA 4.596 4.596 4.700 -0.104 RESID 79 (V): C 173.702 173.702 174.711 -1.009 RESID 79 (V): CA 60.385 60.385 61.653 -1.268 RESID 79 (V): CB 33.089 33.089 32.514 0.575 RESID 79 (V): H 8.685 8.685 8.770 -0.085 RESID 80 (Y): N 123.574 123.574 127.868 -4.294 RESID 80 (Y): HA 6.400 6.400 5.149 1.251 RESID 80 (Y): C 176.410 176.410 175.251 1.159 RESID 80 (Y): CA 56.608 56.608 56.422 0.186 RESID 80 (Y): CB 42.567 42.567 39.496 3.071 RESID 80 (Y): H 9.702 9.702 8.963 0.739 RESID 81 (Y): N 117.754 117.754 118.213 -0.459 RESID 81 (Y): HA 5.474 5.474 5.118 0.356 RESID 81 (Y): C 173.237 173.237 173.993 -0.756 RESID 81 (Y): CA 55.498 55.498 55.922 -0.424 RESID 81 (Y): CB 42.249 42.249 40.751 1.498 RESID 81 (Y): H 8.221 8.221 8.152 0.069 RESID 82 (T): N 111.056 111.056 115.372 -4.316 RESID 82 (T): HA 4.724 4.724 4.657 0.067 RESID 82 (T): C 174.521 174.521 174.932 -0.411 RESID 82 (T): CA 60.896 60.896 61.550 -0.654 RESID 82 (T): CB 71.506 71.506 70.469 1.037 RESID 82 (T): H 8.245 8.245 8.758 -0.513 RESID 83 (E): N 117.058 117.058 118.375 -1.317 RESID 83 (E): HA 4.477 4.477 4.638 -0.161 RESID 83 (E): C 176.152 176.152 176.259 -0.107 RESID 83 (E): CA 57.179 57.179 56.180 0.999 RESID 83 (E): CB 28.714 28.714 32.278 -3.564 RESID 83 (E): H 8.772 8.772 8.437 0.335 RESID 84 (V): N 123.039 123.039 123.023 0.016 RESID 84 (V): HA 3.894 3.894 3.723 0.171 RESID 84 (V): C 177.170 177.170 175.342 1.828 RESID 84 (V): CA 63.678 63.678 64.676 -0.998 RESID 84 (V): CB 32.474 32.474 31.074 1.400 RESID 84 (V): H 7.818 7.818 7.872 -0.054 RESID 85 (E): N 129.351 129.351 123.127 6.224 RESID 85 (E): HA 3.892 3.892 3.989 -0.097 RESID 85 (E): CA 59.005 59.005 56.867 2.138 RESID 85 (E): CB 29.523 29.523 27.753 1.770 RESID 85 (E): H 8.796 8.796 8.745 0.051 RESID 86 (G): C 176.321 176.321 175.309 1.012 RESID 86 (G): CA 45.876 45.876 44.852 1.024 RESID 87 (E): N 121.773 121.773 119.740 2.033 RESID 87 (E): HA 3.948 3.948 3.907 0.041 RESID 87 (E): C 178.276 178.276 178.241 0.035 RESID 87 (E): CA 61.762 61.762 59.681 2.081 RESID 87 (E): CB 30.096 30.096 29.693 0.403 RESID 87 (E): H 8.133 8.133 8.276 -0.143 RESID 88 (R): N 121.466 121.466 117.013 4.453 RESID 88 (R): HA 3.362 3.362 3.360 0.002 RESID 88 (R): C 177.229 177.229 177.734 -0.505 RESID 88 (R): CA 59.493 59.493 58.702 0.791 RESID 88 (R): CB 29.059 29.059 29.374 -0.315 RESID 88 (R): H 9.132 9.132 8.605 0.527 RESID 89 (A): N 119.527 119.527 121.319 -1.792 RESID 89 (A): HA 4.183 4.183 4.247 -0.064 RESID 89 (A): C 181.949 181.949 179.087 2.862 RESID 89 (A): CA 55.282 55.282 54.642 0.641 RESID 89 (A): CB 18.128 18.128 18.287 -0.159 RESID 89 (A): H 8.388 8.388 7.377 1.011 RESID 90 (T): N 115.279 115.279 112.310 2.969 RESID 90 (T): HA 4.146 4.146 4.468 -0.322 RESID 90 (T): C 175.118 175.118 176.311 -1.193 RESID 90 (T): CA 66.607 66.607 65.033 1.574 RESID 90 (T): CB 68.971 68.971 68.965 0.006 RESID 90 (T): H 7.640 7.640 7.658 -0.018 RESID 91 (A): N 124.784 124.784 123.441 1.343 RESID 91 (A): HA 3.769 3.769 4.121 -0.352 RESID 91 (A): C 178.546 178.546 178.707 -0.161 RESID 91 (A): CA 55.552 55.552 54.328 1.224 RESID 91 (A): CB 19.253 19.253 18.198 1.055 RESID 91 (A): H 9.095 9.095 7.918 1.177 RESID 92 (D): N 118.310 118.310 120.512 -2.202 RESID 92 (D): HA 4.417 4.417 4.112 0.305 RESID 92 (D): C 179.053 179.053 177.931 1.122 RESID 92 (D): CA 57.642 57.642 57.753 -0.111 RESID 92 (D): CB 40.429 40.429 40.526 -0.097 RESID 92 (D): H 8.898 8.898 7.583 1.315 RESID 93 (A): N 122.980 122.980 120.472 2.508 RESID 93 (A): HA 4.274 4.274 3.987 0.287 RESID 93 (A): C 180.933 180.933 179.205 1.728 RESID 93 (A): CA 55.575 55.575 54.950 0.625 RESID 93 (A): CB 18.176 18.176 18.751 -0.575 RESID 93 (A): H 7.424 7.424 7.409 0.015 RESID 94 (V): N 123.968 123.968 117.473 6.495 RESID 94 (V): HA 2.944 2.944 3.925 -0.981 RESID 94 (V): C 178.269 178.269 178.352 -0.083 RESID 94 (V): CA 66.399 66.399 65.579 0.820 RESID 94 (V): CB 30.703 30.703 31.851 -1.148 RESID 94 (V): H 8.808 8.808 7.383 1.425 RESID 95 (G): N 108.282 108.282 107.095 1.187 RESID 95 (G): C 176.440 176.440 175.814 0.626 RESID 95 (G): CA 47.919 47.919 47.182 0.737 RESID 95 (G): H 9.355 9.355 8.383 0.972 RESID 96 (R): N 120.852 120.852 119.079 1.773 RESID 96 (R): HA 4.203 4.203 4.139 0.064 RESID 96 (R): C 179.101 179.101 178.362 0.739 RESID 96 (R): CA 59.210 59.210 58.956 0.254 RESID 96 (R): CB 30.534 30.534 30.121 0.413 RESID 96 (R): H 8.112 8.112 7.561 0.551 RESID 97 (T): N 117.170 117.170 114.754 2.416 RESID 97 (T): HA 3.986 3.986 4.084 -0.098 RESID 97 (T): C 175.451 175.451 175.595 -0.144 RESID 97 (T): CA 66.867 66.867 65.101 1.766 RESID 97 (T): CB 68.205 68.205 68.696 -0.491 RESID 97 (T): H 7.854 7.854 7.401 0.453 RESID 98 (L): N 115.294 115.294 118.439 -3.145 RESID 98 (L): HA 4.305 4.305 4.477 -0.172 RESID 98 (L): C 177.537 177.537 178.256 -0.719 RESID 98 (L): CA 54.583 54.583 54.801 -0.218 RESID 98 (L): CB 43.373 43.373 42.200 1.173 RESID 98 (L): H 7.855 7.855 7.685 0.170 RESID 99 (G): N 111.931 111.931 107.605 4.326 RESID 99 (G): C 173.997 173.997 174.299 -0.302 RESID 99 (G): CA 46.993 46.993 45.509 1.484 RESID 99 (G): H 8.101 8.101 7.480 0.621 RESID 100 (A): N 121.739 121.739 122.153 -0.414 RESID 100 (A): HA 4.737 4.737 4.320 0.417 RESID 100 (A): C 175.351 175.351 176.839 -1.488 RESID 100 (A): CA 50.406 50.406 51.120 -0.714 RESID 100 (A): CB 23.959 23.959 20.110 3.849 RESID 100 (A): H 8.033 8.033 7.629 0.404 RESID 101 (A): N 122.895 122.895 126.803 -3.908 RESID 101 (A): HA 4.209 4.209 4.285 -0.076 RESID 101 (A): C 175.179 175.179 176.943 -1.764 RESID 101 (A): CA 52.737 52.737 52.065 0.672 RESID 101 (A): CB 19.814 19.814 19.156 0.658 RESID 101 (A): H 7.782 7.782 7.909 -0.127 RESID 102 (V): N 120.035 120.035 120.795 -0.760 RESID 102 (V): HA 5.054 5.054 4.519 0.535 RESID 102 (V): C 176.587 176.587 175.374 1.213 RESID 102 (V): CA 60.988 60.988 62.028 -1.040 RESID 102 (V): CB 33.725 33.725 31.556 2.169 RESID 102 (V): H 7.872 7.872 8.265 -0.393 RESID 103 (E): N 126.469 126.469 127.391 -0.922 RESID 103 (E): HA 4.879 4.879 4.501 0.378 RESID 103 (E): C 174.343 174.343 175.161 -0.818 RESID 103 (E): CA 54.351 54.351 53.263 1.088 RESID 103 (E): CB 35.595 35.595 32.431 3.163 RESID 103 (E): H 9.215 9.215 8.631 0.584 RESID 104 (L): N 123.109 123.109 119.864 3.245 RESID 104 (L): HA 3.591 3.591 4.223 -0.632 RESID 104 (L): C 178.379 178.379 179.132 -0.753 RESID 104 (L): CA 54.920 54.920 55.683 -0.763 RESID 104 (L): CB 42.910 42.910 42.091 0.819 RESID 104 (L): H 8.273 8.273 8.338 -0.065 RESID 105 (R): N 119.790 119.790 120.421 -0.631 RESID 105 (R): HA 4.261 4.261 4.094 0.167 RESID 105 (R): C 177.043 177.043 176.445 0.598 RESID 105 (R): CA 59.310 59.310 58.103 1.207 RESID 105 (R): CB 32.077 32.077 30.030 2.047 RESID 105 (R): H 8.300 8.300 8.105 0.195 RESID 106 (L): N 122.431 122.431 115.053 7.378 RESID 106 (L): HA 4.398 4.398 4.049 0.349 RESID 106 (L): CA 54.701 54.701 54.639 0.062 RESID 106 (L): CB 42.469 42.469 40.901 1.567 RESID 106 (L): H 8.026 8.026 7.790 0.236 RESID 107 (P): HA 4.239 4.239 4.194 0.045 RESID 107 (P): C 179.627 179.627 178.483 1.144 RESID 107 (P): CA 65.898 65.898 65.449 0.449 RESID 107 (P): CB 31.519 31.519 31.866 -0.347 RESID 108 (E): N 116.744 116.744 118.515 -1.771 RESID 108 (E): HA 4.098 4.098 4.132 -0.034 RESID 108 (E): C 176.957 176.957 178.947 -1.990 RESID 108 (E): CA 59.584 59.584 59.160 0.424 RESID 108 (E): CB 29.157 29.157 28.636 0.521 RESID 108 (E): H 9.605 9.605 8.623 0.982 RESID 109 (L): N 116.575 116.575 117.998 -1.423 RESID 109 (L): HA 4.530 4.530 4.156 0.374 RESID 109 (L): C 177.894 177.894 177.292 0.602 RESID 109 (L): CA 53.489 53.489 55.971 -2.482 RESID 109 (L): CB 42.241 42.241 41.931 0.310 RESID 109 (L): H 7.630 7.630 7.661 -0.031 RESID 110 (S): N 117.031 117.031 113.169 3.862 RESID 110 (S): HA 3.943 3.943 4.353 -0.410 RESID 110 (S): C 174.273 174.273 175.262 -0.989 RESID 110 (S): CA 59.543 59.543 59.843 -0.300 RESID 110 (S): CB 63.609 63.609 63.157 0.452 RESID 110 (S): H 7.757 7.757 7.470 0.287 RESID 111 (D): N 117.804 117.804 120.365 -2.561 RESID 111 (D): HA 4.582 4.582 4.636 -0.054 RESID 111 (D): C 176.760 176.760 175.411 1.349 RESID 111 (D): CA 53.976 53.976 55.689 -1.713 RESID 111 (D): CB 40.183 40.183 41.512 -1.329 RESID 111 (D): H 8.315 8.315 7.866 0.449 RESID 112 (Q): N 119.300 119.300 116.925 2.375 RESID 112 (Q): HA 4.300 4.300 4.739 -0.439 RESID 112 (Q): CA 55.014 55.014 52.324 2.690 RESID 112 (Q): CB 26.568 26.568 28.770 -2.202 RESID 112 (Q): H 7.212 7.212 7.379 -0.167 RESID 114 (P): HA 4.527 4.527 4.391 0.136 RESID 114 (P): C 175.464 175.464 176.505 -1.041 RESID 114 (P): CA 64.069 64.069 63.349 0.720 RESID 114 (P): CB 32.447 32.447 32.460 -0.013 RESID 115 (G): N 113.817 113.817 108.039 5.778 RESID 115 (G): C 173.552 173.552 172.962 0.590 RESID 115 (G): CA 43.953 43.953 44.944 -0.991 RESID 115 (G): H 8.443 8.443 8.006 0.437 RESID 116 (V): N 122.049 122.049 121.721 0.328 RESID 116 (V): HA 4.131 4.131 4.486 -0.355 RESID 116 (V): C 174.533 174.533 175.678 -1.145 RESID 116 (V): CA 63.916 63.916 62.946 0.970 RESID 116 (V): CB 32.342 32.342 31.911 0.431 RESID 116 (V): H 8.957 8.957 8.396 0.561 RESID 117 (I): N 126.102 126.102 125.256 0.846 RESID 117 (I): HA 4.939 4.939 5.202 -0.263 RESID 117 (I): C 174.181 174.181 175.176 -0.995 RESID 117 (I): CA 60.069 60.069 58.849 1.220 RESID 117 (I): CB 42.368 42.368 38.989 3.379 RESID 117 (I): H 7.863 7.863 8.695 -0.832 RESID 118 (V): N 127.665 127.665 129.014 -1.349 RESID 118 (V): HA 4.924 4.924 4.183 0.741 RESID 118 (V): C 175.224 175.224 175.006 0.218 RESID 118 (V): CA 60.580 60.580 62.124 -1.544 RESID 118 (V): CB 33.945 33.945 31.306 2.639 RESID 118 (V): H 9.348 9.348 8.669 0.679 RESID 119 (V): N 121.828 121.828 130.245 -8.417 RESID 119 (V): HA 5.563 5.563 4.907 0.656 RESID 119 (V): C 174.425 174.425 175.218 -0.793 RESID 119 (V): CA 58.691 58.691 61.876 -3.185 RESID 119 (V): CB 32.886 32.886 32.651 0.235 RESID 119 (V): H 9.096 9.096 8.636 0.460 RESID 120 (V): N 120.260 120.260 128.404 -8.144 RESID 120 (V): HA 4.818 4.818 4.447 0.371 RESID 120 (V): C 175.649 175.649 175.009 0.640 RESID 120 (V): CA 60.631 60.631 60.207 0.424 RESID 120 (V): CB 34.550 34.550 34.541 0.009 RESID 120 (V): H 8.809 8.809 8.638 0.171 RESID 121 (T): N 114.564 114.564 119.579 -5.015 RESID 121 (T): HA 4.428 4.428 4.531 -0.103 RESID 121 (T): C 173.833 173.833 173.999 -0.166 RESID 121 (T): CA 60.834 60.834 60.425 0.409 RESID 121 (T): CB 69.413 69.413 70.651 -1.238 RESID 121 (T): H 7.859 7.859 8.628 -0.769 N HA C CA CB H RESID 7 (E): -2.461 0.346 -0.157 0.169 0.221 0.328 RESID 8 (D): -0.643 0.227 -0.311 -0.902 0.403 0.232 RESID 9 (D): 2.502 0.308 ----- -0.434 0.898 -0.470 RESID 11 (S): ----- ----- 0.839 1.250 0.073 ----- RESID 12 (A): 1.534 -0.550 1.484 1.380 -0.853 -0.626 RESID 13 (I): -0.593 -0.944 ----- 1.304 -1.944 -0.756 RESID 14 (S): 2.432 ----- ----- ----- ----- -0.183 RESID 21 (A): ----- -0.401 1.247 -0.057 -0.567 ----- RESID 22 (A): 1.025 -0.427 ----- -0.580 -1.228 -0.664 RESID 28 (V): ----- -0.111 1.105 -0.388 -0.623 ----- RESID 29 (K): -2.360 -0.028 ----- 0.408 -0.141 -0.054 RESID 30 (P): ----- 0.006 -0.001 0.320 -0.409 ----- RESID 31 (A): 0.063 0.059 -0.636 0.445 0.747 0.171 RESID 32 (A): -3.952 0.048 ----- 1.075 -0.739 -0.061 RESID 33 (P): ----- -0.523 0.467 0.790 -1.072 ----- RESID 34 (R): 0.871 0.276 0.306 -1.343 1.057 0.154 RESID 35 (A): 6.255 0.181 0.615 0.692 -0.710 0.397 RESID 36 (E): -0.867 -0.436 -0.600 1.296 0.662 0.067 RESID 37 (V): -1.954 0.298 -0.825 -0.095 -0.334 -0.170 RESID 38 (R): 2.437 -0.095 0.646 0.769 1.850 -0.278 RESID 39 (V): -3.661 0.221 -0.762 -0.497 1.043 -0.391 RESID 40 (Y): -4.537 -0.221 -0.257 0.471 1.368 0.460 RESID 41 (N): -0.112 -0.133 0.444 -0.662 1.194 0.584 RESID 42 (I): -6.233 0.709 0.770 -0.397 -0.625 0.405 RESID 43 (S): 4.497 0.024 ----- 1.804 0.193 0.773 RESID 44 (G): ----- ----- 0.806 -0.593 ----- ----- RESID 45 (T): -0.190 -0.156 ----- 1.374 -1.067 0.639 RESID 47 (G): ----- ----- 0.029 0.189 ----- ----- RESID 48 (A): -2.430 -0.111 ----- 1.143 0.110 -0.633 RESID 49 (A): ----- 0.052 -0.860 -0.153 0.311 ----- RESID 50 (A): 2.672 -0.037 0.466 1.510 -0.331 0.342 RESID 51 (R): -2.519 0.091 1.596 0.680 0.625 -0.088 RESID 52 (T): 4.503 0.041 -0.267 3.043 2.296 0.035 RESID 53 (A): 0.921 -0.041 -0.146 1.573 0.475 1.084 RESID 54 (D): -1.478 0.141 1.508 0.664 -0.742 0.357 RESID 55 (R): 2.681 -0.015 0.738 1.188 -0.124 0.277 RESID 56 (L): -2.813 0.528 1.044 -0.371 -0.276 0.677 RESID 57 (K): 3.428 0.415 2.871 0.375 0.124 1.262 RESID 58 (A): 2.540 -0.045 0.164 1.342 -0.636 0.315 RESID 59 (A): -1.645 0.009 -0.798 -0.120 0.008 -0.274 RESID 60 (G): -1.037 ----- 1.390 0.481 ----- -0.143 RESID 61 (F): 0.002 -0.277 -0.806 1.585 -1.401 0.025 RESID 62 (T): 4.190 0.120 -1.425 4.057 -6.894 1.145 RESID 63 (V): 15.054 0.140 3.335 0.386 -2.123 0.775 RESID 64 (T): 4.409 -0.883 ----- 2.382 -1.475 0.755 RESID 65 (D): ----- -0.579 -0.633 0.750 1.078 ----- RESID 66 (V): -3.601 -0.136 0.046 -0.342 0.597 -0.577 RESID 67 (G): -2.937 ----- ----- 0.704 ----- -0.632 RESID 68 (N): ----- ----- -0.199 0.614 -1.297 ----- RESID 69 (L): -2.257 -0.122 -0.393 -0.416 1.193 -0.347 RESID 70 (S): -1.122 ----- 0.407 -0.945 -0.422 -0.406 RESID 71 (L): 1.767 -0.051 ----- 0.619 0.798 0.023 RESID 72 (P): ----- 0.046 0.245 -0.045 0.466 ----- RESID 73 (D): -1.504 0.056 1.045 0.622 0.190 -0.013 RESID 74 (V): 8.834 -0.680 1.028 3.104 -0.907 -0.151 RESID 75 (A): 0.279 -0.147 0.394 0.226 0.454 -0.023 RESID 76 (A): -0.495 -0.055 0.177 0.003 1.250 -0.081 RESID 77 (T): 4.299 0.192 0.368 1.434 1.594 -0.002 RESID 78 (T): -1.451 -0.140 8.942 0.565 0.060 -0.467 RESID 79 (V): 0.825 -0.104 -1.009 -1.268 0.575 -0.085 RESID 80 (Y): -4.294 1.251 1.159 0.186 3.071 0.739 RESID 81 (Y): -0.459 0.356 -0.756 -0.424 1.498 0.069 RESID 82 (T): -4.316 0.067 -0.411 -0.654 1.037 -0.513 RESID 83 (E): -1.317 -0.161 -0.107 0.999 -3.564 0.335 RESID 84 (V): 0.016 0.171 1.828 -0.998 1.400 -0.054 RESID 85 (E): 6.224 -0.097 ----- 2.138 1.770 0.051 RESID 86 (G): ----- ----- 1.012 1.024 ----- ----- RESID 87 (E): 2.033 0.041 0.035 2.081 0.403 -0.143 RESID 88 (R): 4.453 0.002 -0.505 0.791 -0.315 0.527 RESID 89 (A): -1.792 -0.064 2.862 0.641 -0.159 1.011 RESID 90 (T): 2.969 -0.322 -1.193 1.574 0.006 -0.018 RESID 91 (A): 1.343 -0.352 -0.161 1.224 1.055 1.177 RESID 92 (D): -2.202 0.305 1.122 -0.111 -0.097 1.315 RESID 93 (A): 2.508 0.287 1.728 0.625 -0.575 0.015 RESID 94 (V): 6.495 -0.981 -0.083 0.820 -1.148 1.425 RESID 95 (G): 1.187 ----- 0.626 0.737 ----- 0.972 RESID 96 (R): 1.773 0.064 0.739 0.254 0.413 0.551 RESID 97 (T): 2.416 -0.098 -0.144 1.766 -0.491 0.453 RESID 98 (L): -3.145 -0.172 -0.719 -0.218 1.173 0.170 RESID 99 (G): 4.326 ----- -0.302 1.484 ----- 0.621 RESID 100 (A): -0.414 0.417 -1.488 -0.714 3.849 0.404 RESID 101 (A): -3.908 -0.076 -1.764 0.672 0.658 -0.127 RESID 102 (V): -0.760 0.535 1.213 -1.040 2.169 -0.393 RESID 103 (E): -0.922 0.378 -0.818 1.088 3.163 0.584 RESID 104 (L): 3.245 -0.632 -0.753 -0.763 0.819 -0.065 RESID 105 (R): -0.631 0.167 0.598 1.207 2.047 0.195 RESID 106 (L): 7.378 0.349 ----- 0.062 1.567 0.236 RESID 107 (P): ----- 0.045 1.144 0.449 -0.347 ----- RESID 108 (E): -1.771 -0.034 -1.990 0.424 0.521 0.982 RESID 109 (L): -1.423 0.374 0.602 -2.482 0.310 -0.031 RESID 110 (S): 3.862 -0.410 -0.989 -0.300 0.452 0.287 RESID 111 (D): -2.561 -0.054 1.349 -1.713 -1.329 0.449 RESID 112 (Q): 2.375 -0.439 ----- 2.690 -2.202 -0.167 RESID 114 (P): ----- 0.136 -1.041 0.720 -0.013 ----- RESID 115 (G): 5.778 ----- 0.590 -0.991 ----- 0.437 RESID 116 (V): 0.328 -0.355 -1.145 0.970 0.431 0.561 RESID 117 (I): 0.846 -0.263 -0.995 1.220 3.379 -0.832 RESID 118 (V): -1.349 0.741 0.218 -1.544 2.639 0.679 RESID 119 (V): -8.417 0.656 -0.793 -3.185 0.235 0.460 RESID 120 (V): -8.144 0.371 0.640 0.424 0.009 0.171 RESID 121 (T): -5.015 -0.103 -0.166 0.409 -1.238 -0.769 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 87 Average Difference: -0.366 +/- 3.692 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 101 Average Difference: -0.015 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 87 Average Difference: -0.291 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 101 Average Difference: -0.439 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 93 Average Difference: -0.204 +/- 1.454 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 87 Average Difference: -0.178 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 173.804 0.861 RESID 6 (S): CA 58.745 58.745 58.416 0.329 RESID 6 (S): CB 63.870 63.870 63.588 0.282 RESID 7 (E): N 122.278 122.278 120.749 1.529 RESID 7 (E): HA 4.728 4.728 4.260 0.468 RESID 7 (E): C 176.279 176.279 176.850 -0.571 RESID 7 (E): CA 56.894 56.894 57.667 -0.773 RESID 7 (E): CB 30.209 30.209 29.975 0.234 RESID 7 (E): H 8.475 8.475 8.151 0.324 RESID 8 (D): N 120.753 120.753 119.767 0.986 RESID 8 (D): HA 4.709 4.709 4.509 0.200 RESID 8 (D): C 176.070 176.070 176.041 0.029 RESID 8 (D): CA 54.366 54.366 55.066 -0.699 RESID 8 (D): CB 41.459 41.459 41.410 0.049 RESID 8 (D): H 8.206 8.206 8.356 -0.150 RESID 9 (D): N 121.430 121.430 116.975 4.455 RESID 9 (D): HA 4.703 4.703 4.403 0.300 RESID 9 (D): CA 54.444 54.444 55.429 -0.985 RESID 9 (D): CB 41.220 41.220 40.830 0.390 RESID 9 (D): H 8.256 8.256 8.366 -0.110 RESID 11 (S): C 174.517 174.517 174.311 0.206 RESID 11 (S): CA 59.364 59.364 58.508 0.856 RESID 11 (S): CB 63.989 63.989 63.946 0.043 RESID 12 (A): N 125.500 125.500 128.836 -3.336 RESID 12 (A): HA 4.356 4.356 4.651 -0.295 RESID 12 (A): C 177.811 177.811 176.195 1.616 RESID 12 (A): CA 52.815 52.815 52.039 0.776 RESID 12 (A): CB 19.204 19.204 19.620 -0.416 RESID 12 (A): H 8.087 8.087 8.304 -0.217 RESID 13 (I): N 119.045 119.045 118.906 0.139 RESID 13 (I): HA 4.193 4.193 4.573 -0.380 RESID 13 (I): CA 61.163 61.163 61.369 -0.206 RESID 13 (I): CB 38.721 38.721 39.053 -0.332 RESID 13 (I): H 7.938 7.938 8.070 -0.132 RESID 14 (S): N 119.662 119.662 121.082 -1.420 RESID 14 (S): H 8.339 8.339 8.512 -0.173 RESID 21 (A): HA 4.286 4.286 4.605 -0.319 RESID 21 (A): C 177.013 177.013 175.238 1.775 RESID 21 (A): CA 51.585 51.585 51.821 -0.236 RESID 21 (A): CB 19.339 19.339 20.426 -1.087 RESID 22 (A): N 124.579 124.579 124.500 0.079 RESID 22 (A): HA 4.725 4.725 4.689 0.036 RESID 22 (A): CA 50.310 50.310 50.560 -0.250 RESID 22 (A): CB 18.232 18.232 19.541 -1.309 RESID 22 (A): H 8.182 8.182 8.214 -0.032 RESID 28 (V): HA 4.135 4.135 4.468 -0.333 RESID 28 (V): C 175.779 175.779 175.309 0.470 RESID 28 (V): CA 62.167 62.167 61.556 0.611 RESID 28 (V): CB 32.681 32.681 32.719 -0.038 RESID 29 (K): N 126.858 126.858 124.424 2.434 RESID 29 (K): HA 4.712 4.712 4.644 0.069 RESID 29 (K): CA 54.135 54.135 54.882 -0.747 RESID 29 (K): CB 32.646 32.646 32.303 0.343 RESID 29 (K): H 8.346 8.346 8.533 -0.187 RESID 30 (P): HA 4.402 4.402 4.556 -0.154 RESID 30 (P): C 176.435 176.435 175.553 0.882 RESID 30 (P): CA 62.776 62.776 62.736 0.040 RESID 30 (P): CB 32.154 32.154 32.690 -0.536 RESID 31 (A): N 124.680 124.680 124.195 0.485 RESID 31 (A): HA 4.347 4.347 4.352 -0.005 RESID 31 (A): C 176.860 176.860 177.288 -0.428 RESID 31 (A): CA 52.316 52.316 51.619 0.697 RESID 31 (A): CB 19.398 19.398 19.724 -0.326 RESID 31 (A): H 8.324 8.324 8.079 0.245 RESID 32 (A): N 125.011 125.011 124.752 0.259 RESID 32 (A): HA 4.736 4.736 4.580 0.156 RESID 32 (A): CA 50.487 50.487 50.818 -0.331 RESID 32 (A): CB 18.203 18.203 18.240 -0.037 RESID 32 (A): H 8.246 8.246 8.180 0.066 RESID 33 (P): HA 4.466 4.466 4.446 0.020 RESID 33 (P): C 176.834 176.834 176.188 0.646 RESID 33 (P): CA 62.825 62.825 62.632 0.193 RESID 33 (P): CB 31.995 31.995 32.310 -0.315 RESID 34 (R): N 121.170 121.170 119.846 1.324 RESID 34 (R): HA 4.386 4.386 4.660 -0.274 RESID 34 (R): C 175.853 175.853 175.221 0.632 RESID 34 (R): CA 55.912 55.912 54.686 1.226 RESID 34 (R): CB 31.672 31.672 32.859 -1.187 RESID 34 (R): H 8.349 8.349 8.506 -0.157 RESID 35 (A): N 124.878 124.878 125.564 -0.686 RESID 35 (A): HA 4.612 4.612 4.686 -0.074 RESID 35 (A): C 176.170 176.170 175.864 0.306 RESID 35 (A): CA 51.566 51.566 52.258 -0.692 RESID 35 (A): CB 20.722 20.722 20.276 0.446 RESID 35 (A): H 8.008 8.008 8.487 -0.479 RESID 36 (E): N 119.776 119.776 124.560 -4.784 RESID 36 (E): HA 4.431 4.431 4.626 -0.195 RESID 36 (E): C 174.618 174.618 175.058 -0.440 RESID 36 (E): CA 56.472 56.472 55.097 1.375 RESID 36 (E): CB 31.124 31.124 29.373 1.751 RESID 36 (E): H 8.495 8.495 8.494 0.001 RESID 37 (V): N 119.808 119.808 123.379 -3.571 RESID 37 (V): HA 4.902 4.902 4.225 0.677 RESID 37 (V): C 174.285 174.285 175.425 -1.140 RESID 37 (V): CA 60.639 60.639 61.468 -0.828 RESID 37 (V): CB 34.612 34.612 32.805 1.807 RESID 37 (V): H 8.494 8.494 8.466 0.028 RESID 38 (R): N 124.534 124.534 126.596 -2.062 RESID 38 (R): HA 4.926 4.926 4.813 0.113 RESID 38 (R): C 174.239 174.239 173.642 0.597 RESID 38 (R): CA 55.092 55.092 55.322 -0.230 RESID 38 (R): CB 34.190 34.190 34.274 -0.084 RESID 38 (R): H 8.652 8.652 8.707 -0.055 RESID 39 (V): N 121.231 121.231 125.594 -4.363 RESID 39 (V): HA 4.798 4.798 4.583 0.215 RESID 39 (V): C 173.357 173.357 174.167 -0.810 RESID 39 (V): CA 60.638 60.638 61.052 -0.414 RESID 39 (V): CB 34.294 34.294 34.347 -0.053 RESID 39 (V): H 7.934 7.934 8.286 -0.352 RESID 40 (Y): N 122.262 122.262 125.365 -3.103 RESID 40 (Y): HA 5.154 5.154 5.180 -0.026 RESID 40 (Y): C 175.124 175.124 174.455 0.669 RESID 40 (Y): CA 55.540 55.540 56.326 -0.786 RESID 40 (Y): CB 42.223 42.223 40.636 1.587 RESID 40 (Y): H 9.343 9.343 9.055 0.288 RESID 41 (N): N 121.684 121.684 123.470 -1.786 RESID 41 (N): HA 5.032 5.032 5.250 -0.218 RESID 41 (N): C 176.301 176.301 175.043 1.258 RESID 41 (N): CA 52.635 52.635 53.019 -0.384 RESID 41 (N): CB 39.836 39.836 40.614 -0.778 RESID 41 (N): H 9.287 9.287 8.641 0.646 RESID 42 (I): N 119.462 119.462 126.069 -6.607 RESID 42 (I): HA 5.450 5.450 4.470 0.980 RESID 42 (I): C 176.450 176.450 175.161 1.289 RESID 42 (I): CA 60.513 60.513 62.074 -1.561 RESID 42 (I): CB 38.597 38.597 39.189 -0.592 RESID 42 (I): H 8.541 8.541 8.383 0.158 RESID 43 (S): N 118.212 118.212 112.627 5.585 RESID 43 (S): HA 4.729 4.729 4.755 -0.026 RESID 43 (S): CA 58.598 58.598 57.411 1.187 RESID 43 (S): CB 66.262 66.262 66.241 0.021 RESID 43 (S): H 8.142 8.142 7.503 0.639 RESID 44 (G): C 174.414 174.414 174.088 0.326 RESID 44 (G): CA 45.379 45.379 45.508 -0.128 RESID 45 (T): N 116.371 116.371 116.228 0.143 RESID 45 (T): HA 4.384 4.384 4.121 0.263 RESID 45 (T): CA 61.814 61.814 63.751 -1.937 RESID 45 (T): CB 69.787 69.787 67.728 2.059 RESID 45 (T): H 8.298 8.298 8.074 0.224 RESID 47 (G): C 175.691 175.691 175.606 0.085 RESID 47 (G): CA 46.191 46.191 46.842 -0.651 RESID 48 (A): N 121.957 121.957 123.800 -1.843 RESID 48 (A): HA 4.029 4.029 4.103 -0.074 RESID 48 (A): CA 55.402 55.402 54.229 1.173 RESID 48 (A): CB 18.492 18.492 18.309 0.183 RESID 48 (A): H 7.511 7.511 8.127 -0.616 RESID 49 (A): HA 3.984 3.984 3.914 0.070 RESID 49 (A): C 178.073 178.073 178.935 -0.862 RESID 49 (A): CA 54.861 54.861 55.029 -0.168 RESID 49 (A): CB 18.689 18.689 18.329 0.360 RESID 50 (A): N 122.654 122.654 120.127 2.527 RESID 50 (A): HA 3.989 3.989 3.962 0.027 RESID 50 (A): C 179.642 179.642 179.514 0.128 RESID 50 (A): CA 55.851 55.851 54.510 1.341 RESID 50 (A): CB 17.788 17.788 17.812 -0.024 RESID 50 (A): H 7.965 7.965 7.928 0.037 RESID 51 (R): N 116.659 116.659 118.266 -1.607 RESID 51 (R): HA 4.191 4.191 4.091 0.100 RESID 51 (R): C 179.931 179.931 178.451 1.480 RESID 51 (R): CA 59.512 59.512 58.834 0.678 RESID 51 (R): CB 30.463 30.463 29.839 0.624 RESID 51 (R): H 7.982 7.982 8.232 -0.250 RESID 52 (T): N 117.745 117.745 112.833 4.912 RESID 52 (T): HA 4.162 4.162 4.006 0.156 RESID 52 (T): C 175.626 175.626 176.100 -0.474 RESID 52 (T): CA 68.565 68.565 66.127 2.438 RESID 52 (T): CB 70.787 70.787 68.166 2.621 RESID 52 (T): H 7.661 7.661 7.580 0.081 RESID 53 (A): N 123.939 123.939 123.243 0.696 RESID 53 (A): HA 3.886 3.886 3.937 -0.051 RESID 53 (A): C 179.013 179.013 178.931 0.082 RESID 53 (A): CA 56.197 56.197 54.467 1.730 RESID 53 (A): CB 18.717 18.717 18.295 0.422 RESID 53 (A): H 8.805 8.805 8.100 0.705 RESID 54 (D): N 118.351 118.351 118.588 -0.237 RESID 54 (D): HA 4.432 4.432 4.353 0.079 RESID 54 (D): C 179.376 179.376 178.125 1.251 RESID 54 (D): CA 58.007 58.007 57.283 0.724 RESID 54 (D): CB 40.242 40.242 40.958 -0.716 RESID 54 (D): H 8.327 8.327 7.963 0.364 RESID 55 (R): N 121.120 121.120 119.578 1.542 RESID 55 (R): HA 4.175 4.175 4.182 -0.007 RESID 55 (R): C 179.550 179.550 178.456 1.094 RESID 55 (R): CA 59.285 59.285 58.926 0.359 RESID 55 (R): CB 30.320 30.320 30.349 -0.030 RESID 55 (R): H 7.723 7.723 7.697 0.026 RESID 56 (L): N 118.659 118.659 119.635 -0.976 RESID 56 (L): HA 4.332 4.332 3.777 0.555 RESID 56 (L): C 179.305 179.305 178.332 0.973 RESID 56 (L): CA 57.437 57.437 57.890 -0.453 RESID 56 (L): CB 41.287 41.287 41.190 0.097 RESID 56 (L): H 8.215 8.215 7.945 0.270 RESID 57 (K): N 122.713 122.713 119.750 2.963 RESID 57 (K): HA 4.513 4.513 4.116 0.397 RESID 57 (K): C 181.436 181.436 178.280 3.156 RESID 57 (K): CA 60.004 60.004 59.266 0.738 RESID 57 (K): CB 32.437 32.437 31.908 0.529 RESID 57 (K): H 8.914 8.914 7.976 0.938 RESID 58 (A): N 122.423 122.423 121.816 0.607 RESID 58 (A): HA 4.210 4.210 4.281 -0.071 RESID 58 (A): C 178.516 178.516 179.034 -0.518 RESID 58 (A): CA 55.069 55.069 53.787 1.282 RESID 58 (A): CB 17.909 17.909 18.020 -0.111 RESID 58 (A): H 8.026 8.026 7.642 0.384 RESID 59 (A): N 118.347 118.347 119.803 -1.456 RESID 59 (A): HA 4.486 4.486 4.339 0.147 RESID 59 (A): C 176.797 176.797 178.043 -1.246 RESID 59 (A): CA 51.758 51.758 52.499 -0.741 RESID 59 (A): CB 19.369 19.369 19.447 -0.078 RESID 59 (A): H 7.413 7.413 7.888 -0.475 RESID 60 (G): N 104.918 104.918 106.352 -1.434 RESID 60 (G): C 174.741 174.741 174.180 0.561 RESID 60 (G): CA 45.236 45.236 44.752 0.484 RESID 60 (G): H 7.694 7.694 7.698 -0.004 RESID 61 (F): N 118.862 118.862 119.194 -0.332 RESID 61 (F): HA 4.495 4.495 4.695 -0.200 RESID 61 (F): C 175.204 175.204 176.821 -1.617 RESID 61 (F): CA 58.483 58.483 57.035 1.448 RESID 61 (F): CB 39.163 39.163 39.448 -0.285 RESID 61 (F): H 7.879 7.879 8.233 -0.354 RESID 62 (T): N 121.319 121.319 117.983 3.336 RESID 62 (T): HA 4.303 4.303 4.194 0.109 RESID 62 (T): C 173.073 173.073 174.545 -1.472 RESID 62 (T): CA 69.389 69.389 65.446 3.943 RESID 62 (T): CB 62.478 62.478 69.384 -6.906 RESID 62 (T): H 9.493 9.493 8.264 1.229 RESID 63 (V): N 128.406 128.406 120.275 8.131 RESID 63 (V): HA 4.660 4.660 4.311 0.349 RESID 63 (V): C 177.267 177.267 174.423 2.844 RESID 63 (V): CA 60.099 60.099 61.795 -1.696 RESID 63 (V): CB 32.572 32.572 34.300 -1.728 RESID 63 (V): H 8.293 8.293 8.103 0.190 RESID 64 (T): N 118.495 118.495 116.305 2.190 RESID 64 (T): HA 4.350 4.350 4.866 -0.516 RESID 64 (T): CA 62.182 62.182 60.330 1.852 RESID 64 (T): CB 69.143 69.143 70.502 -1.359 RESID 64 (T): H 8.770 8.770 8.369 0.401 RESID 65 (D): HA 4.301 4.301 4.884 -0.583 RESID 65 (D): C 173.778 173.778 174.846 -1.068 RESID 65 (D): CA 54.287 54.287 53.632 0.655 RESID 65 (D): CB 44.018 44.018 43.577 0.441 RESID 66 (V): N 121.705 121.705 120.278 1.427 RESID 66 (V): HA 4.863 4.863 4.116 0.747 RESID 66 (V): C 176.234 176.234 174.871 1.363 RESID 66 (V): CA 60.597 60.597 61.253 -0.656 RESID 66 (V): CB 34.120 34.120 33.715 0.405 RESID 66 (V): H 7.849 7.849 8.408 -0.559 RESID 67 (G): N 112.050 112.050 115.143 -3.093 RESID 67 (G): CA 45.618 45.618 44.373 1.245 RESID 67 (G): H 8.151 8.151 8.377 -0.226 RESID 68 (N): C 173.771 173.771 174.024 -0.253 RESID 68 (N): CA 53.062 53.062 51.588 1.474 RESID 68 (N): CB 39.832 39.832 38.933 0.899 RESID 69 (L): N 121.003 121.003 124.260 -3.257 RESID 69 (L): HA 4.537 4.537 4.681 -0.144 RESID 69 (L): C 174.751 174.751 174.560 0.191 RESID 69 (L): CA 53.925 53.925 54.537 -0.612 RESID 69 (L): CB 47.313 47.313 45.809 1.504 RESID 69 (L): H 8.276 8.276 8.514 -0.238 RESID 70 (S): N 116.269 116.269 118.686 -2.417 RESID 70 (S): C 173.777 173.777 173.971 -0.194 RESID 70 (S): CA 56.923 56.923 57.667 -0.744 RESID 70 (S): CB 63.219 63.219 63.076 0.143 RESID 70 (S): H 8.122 8.122 8.558 -0.436 RESID 71 (L): N 127.999 127.999 129.840 -1.841 RESID 71 (L): HA 4.756 4.756 4.663 0.093 RESID 71 (L): CA 52.165 52.165 52.084 0.081 RESID 71 (L): CB 44.179 44.179 42.074 2.105 RESID 71 (L): H 8.293 8.293 8.188 0.105 RESID 72 (P): HA 4.360 4.360 4.324 0.036 RESID 72 (P): C 176.922 176.922 176.604 0.318 RESID 72 (P): CA 64.244 64.244 64.481 -0.237 RESID 72 (P): CB 32.466 32.466 31.820 0.645 RESID 73 (D): N 115.106 115.106 116.362 -1.256 RESID 73 (D): HA 4.558 4.558 4.447 0.111 RESID 73 (D): C 175.809 175.809 175.810 -0.001 RESID 73 (D): CA 55.145 55.145 54.004 1.141 RESID 73 (D): CB 40.778 40.778 39.715 1.063 RESID 73 (D): H 8.431 8.431 8.494 -0.063 RESID 74 (V): N 122.218 122.218 121.855 0.363 RESID 74 (V): HA 3.966 3.966 3.897 0.069 RESID 74 (V): C 175.339 175.339 175.637 -0.298 RESID 74 (V): CA 63.871 63.871 64.278 -0.407 RESID 74 (V): CB 32.075 32.075 31.971 0.104 RESID 74 (V): H 7.468 7.468 7.358 0.110 RESID 75 (A): N 128.630 128.630 130.699 -2.069 RESID 75 (A): HA 4.425 4.425 4.541 -0.116 RESID 75 (A): C 176.404 176.404 176.016 0.388 RESID 75 (A): CA 52.427 52.427 52.241 0.186 RESID 75 (A): CB 20.471 20.471 20.399 0.072 RESID 75 (A): H 8.581 8.581 8.596 -0.015 RESID 76 (A): N 120.481 120.481 121.390 -0.909 RESID 76 (A): HA 4.657 4.657 4.616 0.041 RESID 76 (A): C 175.925 175.925 175.899 0.026 RESID 76 (A): CA 50.995 50.995 51.195 -0.200 RESID 76 (A): CB 22.365 22.365 21.139 1.226 RESID 76 (A): H 7.438 7.438 7.805 -0.367 RESID 77 (T): N 121.464 121.464 117.238 4.226 RESID 77 (T): HA 4.734 4.734 4.358 0.376 RESID 77 (T): C 174.143 174.143 174.109 0.034 RESID 77 (T): CA 63.914 63.914 62.847 1.067 RESID 77 (T): CB 70.070 70.070 68.990 1.080 RESID 77 (T): H 8.390 8.390 8.387 0.003 RESID 78 (T): N 123.538 123.538 124.491 -0.953 RESID 78 (T): HA 4.644 4.644 4.736 -0.092 RESID 78 (T): C 181.684 181.684 172.617 9.067 RESID 78 (T): CA 62.511 62.511 61.590 0.921 RESID 78 (T): CB 72.846 72.846 72.454 0.392 RESID 78 (T): H 8.355 8.355 8.617 -0.262 RESID 79 (V): N 126.455 126.455 126.176 0.279 RESID 79 (V): HA 4.596 4.596 4.451 0.145 RESID 79 (V): C 173.702 173.702 175.117 -1.415 RESID 79 (V): CA 60.385 60.385 61.956 -1.571 RESID 79 (V): CB 33.089 33.089 31.289 1.800 RESID 79 (V): H 8.685 8.685 8.902 -0.217 RESID 80 (Y): N 123.574 123.574 127.718 -4.144 RESID 80 (Y): HA 6.400 6.400 5.451 0.949 RESID 80 (Y): C 176.410 176.410 176.061 0.349 RESID 80 (Y): CA 56.608 56.608 56.691 -0.083 RESID 80 (Y): CB 42.567 42.567 40.375 2.192 RESID 80 (Y): H 9.702 9.702 9.030 0.672 RESID 81 (Y): N 117.754 117.754 114.364 3.390 RESID 81 (Y): HA 5.474 5.474 5.356 0.118 RESID 81 (Y): C 173.237 173.237 173.521 -0.284 RESID 81 (Y): CA 55.498 55.498 56.032 -0.534 RESID 81 (Y): CB 42.249 42.249 40.743 1.506 RESID 81 (Y): H 8.221 8.221 8.355 -0.134 RESID 82 (T): N 111.056 111.056 114.205 -3.149 RESID 82 (T): HA 4.724 4.724 4.642 0.082 RESID 82 (T): C 174.521 174.521 174.622 -0.101 RESID 82 (T): CA 60.896 60.896 60.215 0.681 RESID 82 (T): CB 71.506 71.506 71.371 0.135 RESID 82 (T): H 8.245 8.245 8.312 -0.067 RESID 83 (E): N 117.058 117.058 122.778 -5.720 RESID 83 (E): HA 4.477 4.477 4.351 0.126 RESID 83 (E): C 176.152 176.152 176.758 -0.606 RESID 83 (E): CA 57.179 57.179 57.501 -0.322 RESID 83 (E): CB 28.714 28.714 29.627 -0.912 RESID 83 (E): H 8.772 8.772 8.887 -0.115 RESID 84 (V): N 123.039 123.039 121.715 1.324 RESID 84 (V): HA 3.894 3.894 3.871 0.023 RESID 84 (V): C 177.170 177.170 175.947 1.223 RESID 84 (V): CA 63.678 63.678 63.930 -0.252 RESID 84 (V): CB 32.474 32.474 31.489 0.985 RESID 84 (V): H 7.818 7.818 7.738 0.080 RESID 85 (E): N 129.351 129.351 126.363 2.988 RESID 85 (E): HA 3.892 3.892 3.981 -0.089 RESID 85 (E): CA 59.005 59.005 57.132 1.873 RESID 85 (E): CB 29.523 29.523 28.186 1.337 RESID 85 (E): H 8.796 8.796 9.372 -0.576 RESID 86 (G): C 176.321 176.321 175.523 0.798 RESID 86 (G): CA 45.876 45.876 45.399 0.477 RESID 87 (E): N 121.773 121.773 120.778 0.995 RESID 87 (E): HA 3.948 3.948 4.186 -0.238 RESID 87 (E): C 178.276 178.276 177.429 0.847 RESID 87 (E): CA 61.762 61.762 57.943 3.819 RESID 87 (E): CB 30.096 30.096 29.830 0.266 RESID 87 (E): H 8.133 8.133 8.002 0.131 RESID 88 (R): N 121.466 121.466 117.840 3.626 RESID 88 (R): HA 3.362 3.362 3.430 -0.068 RESID 88 (R): C 177.229 177.229 177.514 -0.285 RESID 88 (R): CA 59.493 59.493 58.672 0.821 RESID 88 (R): CB 29.059 29.059 29.243 -0.184 RESID 88 (R): H 9.132 9.132 7.880 1.252 RESID 89 (A): N 119.527 119.527 121.635 -2.108 RESID 89 (A): HA 4.183 4.183 4.062 0.121 RESID 89 (A): C 181.949 181.949 179.342 2.607 RESID 89 (A): CA 55.282 55.282 55.149 0.133 RESID 89 (A): CB 18.128 18.128 17.856 0.272 RESID 89 (A): H 8.388 8.388 7.671 0.717 RESID 90 (T): N 115.279 115.279 113.403 1.876 RESID 90 (T): HA 4.146 4.146 4.152 -0.006 RESID 90 (T): C 175.118 175.118 176.040 -0.922 RESID 90 (T): CA 66.607 66.607 64.969 1.639 RESID 90 (T): CB 68.971 68.971 68.544 0.427 RESID 90 (T): H 7.640 7.640 7.948 -0.308 RESID 91 (A): N 124.784 124.784 123.279 1.505 RESID 91 (A): HA 3.769 3.769 4.024 -0.255 RESID 91 (A): C 178.546 178.546 178.892 -0.346 RESID 91 (A): CA 55.552 55.552 55.047 0.505 RESID 91 (A): CB 19.253 19.253 18.300 0.953 RESID 91 (A): H 9.095 9.095 7.529 1.566 RESID 92 (D): N 118.310 118.310 119.351 -1.041 RESID 92 (D): HA 4.417 4.417 4.220 0.197 RESID 92 (D): C 179.053 179.053 178.105 0.948 RESID 92 (D): CA 57.642 57.642 57.528 0.114 RESID 92 (D): CB 40.429 40.429 40.737 -0.308 RESID 92 (D): H 8.898 8.898 7.926 0.972 RESID 93 (A): N 122.980 122.980 122.515 0.465 RESID 93 (A): HA 4.274 4.274 4.102 0.172 RESID 93 (A): C 180.933 180.933 179.895 1.038 RESID 93 (A): CA 55.575 55.575 55.175 0.400 RESID 93 (A): CB 18.176 18.176 18.575 -0.399 RESID 93 (A): H 7.424 7.424 7.725 -0.301 RESID 94 (V): N 123.968 123.968 117.461 6.507 RESID 94 (V): HA 2.944 2.944 3.678 -0.734 RESID 94 (V): C 178.269 178.269 178.369 -0.100 RESID 94 (V): CA 66.399 66.399 65.686 0.713 RESID 94 (V): CB 30.703 30.703 30.883 -0.180 RESID 94 (V): H 8.808 8.808 8.089 0.719 RESID 95 (G): N 108.282 108.282 107.423 0.859 RESID 95 (G): C 176.440 176.440 175.852 0.588 RESID 95 (G): CA 47.919 47.919 47.063 0.856 RESID 95 (G): H 9.355 9.355 8.367 0.988 RESID 96 (R): N 120.852 120.852 118.641 2.211 RESID 96 (R): HA 4.203 4.203 4.259 -0.056 RESID 96 (R): C 179.101 179.101 178.175 0.926 RESID 96 (R): CA 59.210 59.210 58.341 0.869 RESID 96 (R): CB 30.534 30.534 30.283 0.251 RESID 96 (R): H 8.112 8.112 7.606 0.506 RESID 97 (T): N 117.170 117.170 114.873 2.297 RESID 97 (T): HA 3.986 3.986 4.148 -0.162 RESID 97 (T): C 175.451 175.451 175.566 -0.115 RESID 97 (T): CA 66.867 66.867 65.236 1.631 RESID 97 (T): CB 68.205 68.205 69.127 -0.922 RESID 97 (T): H 7.854 7.854 7.829 0.025 RESID 98 (L): N 115.294 115.294 120.970 -5.676 RESID 98 (L): HA 4.305 4.305 4.406 -0.101 RESID 98 (L): C 177.537 177.537 177.393 0.144 RESID 98 (L): CA 54.583 54.583 55.289 -0.706 RESID 98 (L): CB 43.373 43.373 43.239 0.134 RESID 98 (L): H 7.855 7.855 7.964 -0.109 RESID 99 (G): N 111.931 111.931 105.244 6.687 RESID 99 (G): C 173.997 173.997 173.951 0.046 RESID 99 (G): CA 46.993 46.993 44.813 2.180 RESID 99 (G): H 8.101 8.101 7.793 0.308 RESID 100 (A): N 121.739 121.739 121.539 0.200 RESID 100 (A): HA 4.737 4.737 4.530 0.207 RESID 100 (A): C 175.351 175.351 175.684 -0.333 RESID 100 (A): CA 50.406 50.406 50.688 -0.282 RESID 100 (A): CB 23.959 23.959 21.312 2.647 RESID 100 (A): H 8.033 8.033 7.658 0.375 RESID 101 (A): N 122.895 122.895 120.804 2.091 RESID 101 (A): HA 4.209 4.209 4.475 -0.266 RESID 101 (A): C 175.179 175.179 176.245 -1.066 RESID 101 (A): CA 52.737 52.737 51.411 1.326 RESID 101 (A): CB 19.814 19.814 19.610 0.204 RESID 101 (A): H 7.782 7.782 8.433 -0.651 RESID 102 (V): N 120.035 120.035 116.182 3.853 RESID 102 (V): HA 5.054 5.054 5.376 -0.322 RESID 102 (V): C 176.587 176.587 175.337 1.250 RESID 102 (V): CA 60.988 60.988 60.497 0.491 RESID 102 (V): CB 33.725 33.725 34.056 -0.331 RESID 102 (V): H 7.872 7.872 8.158 -0.286 RESID 103 (E): N 126.469 126.469 126.441 0.028 RESID 103 (E): HA 4.879 4.879 4.698 0.181 RESID 103 (E): C 174.343 174.343 175.606 -1.263 RESID 103 (E): CA 54.351 54.351 54.160 0.191 RESID 103 (E): CB 35.595 35.595 32.754 2.841 RESID 103 (E): H 9.215 9.215 8.287 0.928 RESID 104 (L): N 123.109 123.109 118.643 4.466 RESID 104 (L): HA 3.591 3.591 3.646 -0.055 RESID 104 (L): C 178.379 178.379 177.288 1.091 RESID 104 (L): CA 54.920 54.920 54.614 0.306 RESID 104 (L): CB 42.910 42.910 42.088 0.822 RESID 104 (L): H 8.273 8.273 8.270 0.003 RESID 105 (R): N 119.790 119.790 118.409 1.381 RESID 105 (R): HA 4.261 4.261 4.210 0.051 RESID 105 (R): C 177.043 177.043 175.694 1.349 RESID 105 (R): CA 59.310 59.310 55.444 3.866 RESID 105 (R): CB 32.077 32.077 28.303 3.774 RESID 105 (R): H 8.300 8.300 8.265 0.035 RESID 106 (L): N 122.431 122.431 118.319 4.112 RESID 106 (L): HA 4.398 4.398 4.307 0.091 RESID 106 (L): CA 54.701 54.701 53.952 0.749 RESID 106 (L): CB 42.469 42.469 40.164 2.305 RESID 106 (L): H 8.026 8.026 7.421 0.605 RESID 107 (P): HA 4.239 4.239 4.079 0.160 RESID 107 (P): C 179.627 179.627 178.926 0.701 RESID 107 (P): CA 65.898 65.898 65.637 0.261 RESID 107 (P): CB 31.519 31.519 31.580 -0.061 RESID 108 (E): N 116.744 116.744 117.898 -1.154 RESID 108 (E): HA 4.098 4.098 4.088 0.010 RESID 108 (E): C 176.957 176.957 178.589 -1.632 RESID 108 (E): CA 59.584 59.584 58.501 1.083 RESID 108 (E): CB 29.157 29.157 28.858 0.299 RESID 108 (E): H 9.605 9.605 8.606 0.999 RESID 109 (L): N 116.575 116.575 118.268 -1.693 RESID 109 (L): HA 4.530 4.530 4.092 0.438 RESID 109 (L): C 177.894 177.894 177.770 0.124 RESID 109 (L): CA 53.489 53.489 55.984 -2.495 RESID 109 (L): CB 42.241 42.241 40.397 1.844 RESID 109 (L): H 7.630 7.630 8.134 -0.504 RESID 110 (S): N 117.031 117.031 114.374 2.657 RESID 110 (S): HA 3.943 3.943 4.247 -0.304 RESID 110 (S): C 174.273 174.273 175.778 -1.505 RESID 110 (S): CA 59.543 59.543 60.778 -1.234 RESID 110 (S): CB 63.609 63.609 63.413 0.196 RESID 110 (S): H 7.757 7.757 7.628 0.129 RESID 111 (D): N 117.804 117.804 120.597 -2.793 RESID 111 (D): HA 4.582 4.582 4.613 -0.031 RESID 111 (D): C 176.760 176.760 176.852 -0.092 RESID 111 (D): CA 53.976 53.976 56.078 -2.102 RESID 111 (D): CB 40.183 40.183 41.268 -1.085 RESID 111 (D): H 8.315 8.315 7.720 0.595 RESID 112 (Q): N 119.300 119.300 119.280 0.020 RESID 112 (Q): HA 4.300 4.300 4.562 -0.262 RESID 112 (Q): CA 55.014 55.014 53.671 1.343 RESID 112 (Q): CB 26.568 26.568 28.703 -2.135 RESID 112 (Q): H 7.212 7.212 7.615 -0.403 RESID 114 (P): HA 4.527 4.527 4.369 0.158 RESID 114 (P): C 175.464 175.464 177.019 -1.555 RESID 114 (P): CA 64.069 64.069 63.203 0.867 RESID 114 (P): CB 32.447 32.447 32.250 0.197 RESID 115 (G): N 113.817 113.817 108.855 4.962 RESID 115 (G): C 173.552 173.552 173.194 0.358 RESID 115 (G): CA 43.953 43.953 45.266 -1.313 RESID 115 (G): H 8.443 8.443 7.871 0.572 RESID 116 (V): N 122.049 122.049 122.690 -0.641 RESID 116 (V): HA 4.131 4.131 4.537 -0.406 RESID 116 (V): C 174.533 174.533 175.592 -1.059 RESID 116 (V): CA 63.916 63.916 63.746 0.170 RESID 116 (V): CB 32.342 32.342 31.662 0.680 RESID 116 (V): H 8.957 8.957 7.937 1.020 RESID 117 (I): N 126.102 126.102 124.137 1.965 RESID 117 (I): HA 4.939 4.939 5.260 -0.321 RESID 117 (I): C 174.181 174.181 174.895 -0.714 RESID 117 (I): CA 60.069 60.069 58.956 1.113 RESID 117 (I): CB 42.368 42.368 39.916 2.452 RESID 117 (I): H 7.863 7.863 8.644 -0.781 RESID 118 (V): N 127.665 127.665 128.709 -1.044 RESID 118 (V): HA 4.924 4.924 4.392 0.532 RESID 118 (V): C 175.224 175.224 174.239 0.985 RESID 118 (V): CA 60.580 60.580 61.013 -0.433 RESID 118 (V): CB 33.945 33.945 32.583 1.363 RESID 118 (V): H 9.348 9.348 8.742 0.607 RESID 119 (V): N 121.828 121.828 131.308 -9.480 RESID 119 (V): HA 5.563 5.563 4.974 0.589 RESID 119 (V): C 174.425 174.425 175.120 -0.695 RESID 119 (V): CA 58.691 58.691 61.713 -3.022 RESID 119 (V): CB 32.886 32.886 32.772 0.115 RESID 119 (V): H 9.096 9.096 8.762 0.334 RESID 120 (V): N 120.260 120.260 127.906 -7.646 RESID 120 (V): HA 4.818 4.818 4.530 0.288 RESID 120 (V): C 175.649 175.649 175.400 0.249 RESID 120 (V): CA 60.631 60.631 60.669 -0.038 RESID 120 (V): CB 34.550 34.550 33.997 0.553 RESID 120 (V): H 8.809 8.809 8.794 0.015 RESID 121 (T): N 114.564 114.564 118.341 -3.777 RESID 121 (T): HA 4.428 4.428 4.521 -0.093 RESID 121 (T): C 173.833 173.833 174.798 -0.965 RESID 121 (T): CA 60.834 60.834 60.143 0.691 RESID 121 (T): CB 69.413 69.413 69.464 -0.051 RESID 121 (T): H 7.859 7.859 8.572 -0.713 N HA C CA CB H RESID 7 (E): 1.529 0.468 -0.571 -0.773 0.234 0.324 RESID 8 (D): 0.986 0.200 0.029 -0.699 0.049 -0.150 RESID 9 (D): 4.455 0.300 ----- -0.985 0.390 -0.110 RESID 11 (S): ----- ----- 0.206 0.856 0.043 ----- RESID 12 (A): -3.336 -0.295 1.616 0.776 -0.416 -0.217 RESID 13 (I): 0.139 -0.380 ----- -0.206 -0.332 -0.132 RESID 14 (S): -1.420 ----- ----- ----- ----- -0.173 RESID 21 (A): ----- -0.319 1.775 -0.236 -1.087 ----- RESID 22 (A): 0.079 0.036 ----- -0.250 -1.309 -0.032 RESID 28 (V): ----- -0.333 0.470 0.611 -0.038 ----- RESID 29 (K): 2.434 0.069 ----- -0.747 0.343 -0.187 RESID 30 (P): ----- -0.154 0.882 0.040 -0.536 ----- RESID 31 (A): 0.485 -0.005 -0.428 0.697 -0.326 0.245 RESID 32 (A): 0.259 0.156 ----- -0.331 -0.037 0.066 RESID 33 (P): ----- 0.020 0.646 0.193 -0.315 ----- RESID 34 (R): 1.324 -0.274 0.632 1.226 -1.187 -0.157 RESID 35 (A): -0.686 -0.074 0.306 -0.692 0.446 -0.479 RESID 36 (E): -4.784 -0.195 -0.440 1.375 1.751 0.001 RESID 37 (V): -3.571 0.677 -1.140 -0.828 1.807 0.028 RESID 38 (R): -2.062 0.113 0.597 -0.230 -0.084 -0.055 RESID 39 (V): -4.363 0.215 -0.810 -0.414 -0.053 -0.352 RESID 40 (Y): -3.103 -0.026 0.669 -0.786 1.587 0.288 RESID 41 (N): -1.786 -0.218 1.258 -0.384 -0.778 0.646 RESID 42 (I): -6.607 0.980 1.289 -1.561 -0.592 0.158 RESID 43 (S): 5.585 -0.026 ----- 1.187 0.021 0.639 RESID 44 (G): ----- ----- 0.326 -0.128 ----- ----- RESID 45 (T): 0.143 0.263 ----- -1.937 2.059 0.224 RESID 47 (G): ----- ----- 0.085 -0.651 ----- ----- RESID 48 (A): -1.843 -0.074 ----- 1.173 0.183 -0.616 RESID 49 (A): ----- 0.070 -0.862 -0.168 0.360 ----- RESID 50 (A): 2.527 0.027 0.128 1.341 -0.024 0.037 RESID 51 (R): -1.607 0.100 1.480 0.678 0.624 -0.250 RESID 52 (T): 4.912 0.156 -0.474 2.438 2.621 0.081 RESID 53 (A): 0.696 -0.051 0.082 1.730 0.422 0.705 RESID 54 (D): -0.237 0.079 1.251 0.724 -0.716 0.364 RESID 55 (R): 1.542 -0.007 1.094 0.359 -0.030 0.026 RESID 56 (L): -0.976 0.555 0.973 -0.453 0.097 0.270 RESID 57 (K): 2.963 0.397 3.156 0.738 0.529 0.938 RESID 58 (A): 0.607 -0.071 -0.518 1.282 -0.111 0.384 RESID 59 (A): -1.456 0.147 -1.246 -0.741 -0.078 -0.475 RESID 60 (G): -1.434 ----- 0.561 0.484 ----- -0.004 RESID 61 (F): -0.332 -0.200 -1.617 1.448 -0.285 -0.354 RESID 62 (T): 3.336 0.109 -1.472 3.943 -6.906 1.229 RESID 63 (V): 8.131 0.349 2.844 -1.696 -1.728 0.190 RESID 64 (T): 2.190 -0.516 ----- 1.852 -1.359 0.401 RESID 65 (D): ----- -0.583 -1.068 0.655 0.441 ----- RESID 66 (V): 1.427 0.747 1.363 -0.656 0.405 -0.559 RESID 67 (G): -3.093 ----- ----- 1.245 ----- -0.226 RESID 68 (N): ----- ----- -0.253 1.474 0.899 ----- RESID 69 (L): -3.257 -0.144 0.191 -0.612 1.504 -0.238 RESID 70 (S): -2.417 ----- -0.194 -0.744 0.143 -0.436 RESID 71 (L): -1.841 0.093 ----- 0.081 2.105 0.105 RESID 72 (P): ----- 0.036 0.318 -0.237 0.645 ----- RESID 73 (D): -1.256 0.111 -0.001 1.141 1.063 -0.063 RESID 74 (V): 0.363 0.069 -0.298 -0.407 0.104 0.110 RESID 75 (A): -2.069 -0.116 0.388 0.186 0.072 -0.015 RESID 76 (A): -0.909 0.041 0.026 -0.200 1.226 -0.367 RESID 77 (T): 4.226 0.376 0.034 1.067 1.080 0.003 RESID 78 (T): -0.953 -0.092 9.067 0.921 0.392 -0.262 RESID 79 (V): 0.279 0.145 -1.415 -1.571 1.800 -0.217 RESID 80 (Y): -4.144 0.949 0.349 -0.083 2.192 0.672 RESID 81 (Y): 3.390 0.118 -0.284 -0.534 1.506 -0.134 RESID 82 (T): -3.149 0.082 -0.101 0.681 0.135 -0.067 RESID 83 (E): -5.720 0.126 -0.606 -0.322 -0.912 -0.115 RESID 84 (V): 1.324 0.023 1.223 -0.252 0.985 0.080 RESID 85 (E): 2.988 -0.089 ----- 1.873 1.337 -0.576 RESID 86 (G): ----- ----- 0.798 0.477 ----- ----- RESID 87 (E): 0.995 -0.238 0.847 3.819 0.266 0.131 RESID 88 (R): 3.626 -0.068 -0.285 0.821 -0.184 1.252 RESID 89 (A): -2.108 0.121 2.607 0.133 0.272 0.717 RESID 90 (T): 1.876 -0.006 -0.922 1.639 0.427 -0.308 RESID 91 (A): 1.505 -0.255 -0.346 0.505 0.953 1.566 RESID 92 (D): -1.041 0.197 0.948 0.114 -0.308 0.972 RESID 93 (A): 0.465 0.172 1.038 0.400 -0.399 -0.301 RESID 94 (V): 6.507 -0.734 -0.100 0.713 -0.180 0.719 RESID 95 (G): 0.859 ----- 0.588 0.856 ----- 0.988 RESID 96 (R): 2.211 -0.056 0.926 0.869 0.251 0.506 RESID 97 (T): 2.297 -0.162 -0.115 1.631 -0.922 0.025 RESID 98 (L): -5.676 -0.101 0.144 -0.706 0.134 -0.109 RESID 99 (G): 6.687 ----- 0.046 2.180 ----- 0.308 RESID 100 (A): 0.200 0.207 -0.333 -0.282 2.647 0.375 RESID 101 (A): 2.091 -0.266 -1.066 1.326 0.204 -0.651 RESID 102 (V): 3.853 -0.322 1.250 0.491 -0.331 -0.286 RESID 103 (E): 0.028 0.181 -1.263 0.191 2.841 0.928 RESID 104 (L): 4.466 -0.055 1.091 0.306 0.822 0.003 RESID 105 (R): 1.381 0.051 1.349 3.866 3.774 0.035 RESID 106 (L): 4.112 0.091 ----- 0.749 2.305 0.605 RESID 107 (P): ----- 0.160 0.701 0.261 -0.061 ----- RESID 108 (E): -1.154 0.010 -1.632 1.083 0.299 0.999 RESID 109 (L): -1.693 0.438 0.124 -2.495 1.844 -0.504 RESID 110 (S): 2.657 -0.304 -1.505 -1.234 0.196 0.129 RESID 111 (D): -2.793 -0.031 -0.092 -2.102 -1.085 0.595 RESID 112 (Q): 0.020 -0.262 ----- 1.343 -2.135 -0.403 RESID 114 (P): ----- 0.158 -1.555 0.867 0.197 ----- RESID 115 (G): 4.962 ----- 0.358 -1.313 ----- 0.572 RESID 116 (V): -0.641 -0.406 -1.059 0.170 0.680 1.020 RESID 117 (I): 1.965 -0.321 -0.714 1.113 2.452 -0.781 RESID 118 (V): -1.044 0.532 0.985 -0.433 1.363 0.607 RESID 119 (V): -9.480 0.589 -0.695 -3.022 0.115 0.334 RESID 120 (V): -7.646 0.288 0.249 -0.038 0.553 0.015 RESID 121 (T): -3.777 -0.093 -0.965 0.691 -0.051 -0.713 DATA CS_STAT_INFO N RMS: 3.202 ppm Count: 87 Average Difference: -0.065 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 101 Average Difference: -0.065 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.393 ppm Count: 87 Average Difference: -0.273 +/- 1.374 ppm DATA CS_STAT_INFO CA RMS: 1.219 ppm Count: 101 Average Difference: -0.290 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 93 Average Difference: -0.318 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 87 Average Difference: -0.121 +/- 0.489 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 173.848 0.817 RESID 6 (S): CA 58.745 58.745 58.487 0.258 RESID 6 (S): CB 63.870 63.870 63.794 0.076 RESID 7 (E): N 122.278 122.278 120.649 1.629 RESID 7 (E): HA 4.728 4.728 4.301 0.427 RESID 7 (E): C 176.279 176.279 176.352 -0.073 RESID 7 (E): CA 56.894 56.894 57.138 -0.244 RESID 7 (E): CB 30.209 30.209 30.310 -0.101 RESID 7 (E): H 8.475 8.475 8.529 -0.054 RESID 8 (D): N 120.753 120.753 118.329 2.424 RESID 8 (D): HA 4.709 4.709 4.666 0.043 RESID 8 (D): C 176.070 176.070 176.676 -0.606 RESID 8 (D): CA 54.366 54.366 54.826 -0.460 RESID 8 (D): CB 41.459 41.459 41.510 -0.051 RESID 8 (D): H 8.206 8.206 7.963 0.243 RESID 9 (D): N 121.430 121.430 118.720 2.710 RESID 9 (D): HA 4.703 4.703 4.302 0.401 RESID 9 (D): CA 54.444 54.444 56.181 -1.737 RESID 9 (D): CB 41.220 41.220 40.170 1.050 RESID 9 (D): H 8.256 8.256 8.511 -0.255 RESID 11 (S): C 174.517 174.517 172.987 1.530 RESID 11 (S): CA 59.364 59.364 59.290 0.074 RESID 11 (S): CB 63.989 63.989 63.668 0.321 RESID 12 (A): N 125.500 125.500 128.674 -3.174 RESID 12 (A): HA 4.356 4.356 5.114 -0.758 RESID 12 (A): C 177.811 177.811 175.513 2.298 RESID 12 (A): CA 52.815 52.815 51.658 1.157 RESID 12 (A): CB 19.204 19.204 20.118 -0.914 RESID 12 (A): H 8.087 8.087 8.684 -0.597 RESID 13 (I): N 119.045 119.045 122.717 -3.672 RESID 13 (I): HA 4.193 4.193 4.727 -0.534 RESID 13 (I): CA 61.163 61.163 61.010 0.153 RESID 13 (I): CB 38.721 38.721 40.265 -1.544 RESID 13 (I): H 7.938 7.938 8.974 -1.036 RESID 14 (S): N 119.662 119.662 123.812 -4.150 RESID 14 (S): H 8.339 8.339 8.499 -0.160 RESID 21 (A): HA 4.286 4.286 4.526 -0.240 RESID 21 (A): C 177.013 177.013 175.556 1.457 RESID 21 (A): CA 51.585 51.585 52.144 -0.559 RESID 21 (A): CB 19.339 19.339 20.143 -0.804 RESID 22 (A): N 124.579 124.579 125.244 -0.665 RESID 22 (A): HA 4.725 4.725 4.597 0.128 RESID 22 (A): CA 50.310 50.310 51.267 -0.957 RESID 22 (A): CB 18.232 18.232 19.587 -1.355 RESID 22 (A): H 8.182 8.182 8.337 -0.155 RESID 28 (V): HA 4.135 4.135 4.221 -0.086 RESID 28 (V): C 175.779 175.779 175.329 0.450 RESID 28 (V): CA 62.167 62.167 62.367 -0.200 RESID 28 (V): CB 32.681 32.681 32.770 -0.089 RESID 29 (K): N 126.858 126.858 129.463 -2.605 RESID 29 (K): HA 4.712 4.712 4.659 0.053 RESID 29 (K): CA 54.135 54.135 53.804 0.331 RESID 29 (K): CB 32.646 32.646 32.548 0.098 RESID 29 (K): H 8.346 8.346 8.406 -0.060 RESID 30 (P): HA 4.402 4.402 4.470 -0.068 RESID 30 (P): C 176.435 176.435 175.926 0.509 RESID 30 (P): CA 62.776 62.776 63.189 -0.413 RESID 30 (P): CB 32.154 32.154 32.499 -0.345 RESID 31 (A): N 124.680 124.680 125.451 -0.771 RESID 31 (A): HA 4.347 4.347 4.497 -0.150 RESID 31 (A): C 176.860 176.860 175.718 1.142 RESID 31 (A): CA 52.316 52.316 51.962 0.354 RESID 31 (A): CB 19.398 19.398 20.161 -0.763 RESID 31 (A): H 8.324 8.324 8.322 0.002 RESID 32 (A): N 125.011 125.011 125.293 -0.282 RESID 32 (A): HA 4.736 4.736 4.632 0.104 RESID 32 (A): CA 50.487 50.487 51.574 -1.087 RESID 32 (A): CB 18.203 18.203 19.499 -1.296 RESID 32 (A): H 8.246 8.246 8.303 -0.057 RESID 33 (P): HA 4.466 4.466 4.597 -0.131 RESID 33 (P): C 176.834 176.834 175.920 0.914 RESID 33 (P): CA 62.825 62.825 62.975 -0.150 RESID 33 (P): CB 31.995 31.995 32.184 -0.189 RESID 34 (R): N 121.170 121.170 120.493 0.677 RESID 34 (R): HA 4.386 4.386 4.520 -0.134 RESID 34 (R): C 175.853 175.853 175.750 0.103 RESID 34 (R): CA 55.912 55.912 56.125 -0.213 RESID 34 (R): CB 31.672 31.672 31.889 -0.217 RESID 34 (R): H 8.349 8.349 8.271 0.078 RESID 35 (A): N 124.878 124.878 124.743 0.135 RESID 35 (A): HA 4.612 4.612 4.657 -0.045 RESID 35 (A): C 176.170 176.170 175.748 0.422 RESID 35 (A): CA 51.566 51.566 50.853 0.713 RESID 35 (A): CB 20.722 20.722 20.208 0.514 RESID 35 (A): H 8.008 8.008 7.769 0.239 RESID 36 (E): N 119.776 119.776 126.078 -6.302 RESID 36 (E): HA 4.431 4.431 4.452 -0.021 RESID 36 (E): C 174.618 174.618 175.212 -0.594 RESID 36 (E): CA 56.472 56.472 55.644 0.828 RESID 36 (E): CB 31.124 31.124 29.215 1.909 RESID 36 (E): H 8.495 8.495 8.849 -0.354 RESID 37 (V): N 119.808 119.808 125.068 -5.260 RESID 37 (V): HA 4.902 4.902 4.691 0.211 RESID 37 (V): C 174.285 174.285 175.463 -1.178 RESID 37 (V): CA 60.639 60.639 61.880 -1.241 RESID 37 (V): CB 34.612 34.612 32.852 1.760 RESID 37 (V): H 8.494 8.494 8.566 -0.072 RESID 38 (R): N 124.534 124.534 124.132 0.402 RESID 38 (R): HA 4.926 4.926 5.171 -0.245 RESID 38 (R): C 174.239 174.239 174.182 0.057 RESID 38 (R): CA 55.092 55.092 54.932 0.160 RESID 38 (R): CB 34.190 34.190 33.689 0.501 RESID 38 (R): H 8.652 8.652 9.145 -0.493 RESID 39 (V): N 121.231 121.231 124.025 -2.794 RESID 39 (V): HA 4.798 4.798 5.177 -0.379 RESID 39 (V): C 173.357 173.357 174.705 -1.348 RESID 39 (V): CA 60.638 60.638 60.774 -0.136 RESID 39 (V): CB 34.294 34.294 33.806 0.488 RESID 39 (V): H 7.934 7.934 8.909 -0.975 RESID 40 (Y): N 122.262 122.262 125.408 -3.146 RESID 40 (Y): HA 5.154 5.154 5.465 -0.311 RESID 40 (Y): C 175.124 175.124 173.578 1.546 RESID 40 (Y): CA 55.540 55.540 54.389 1.151 RESID 40 (Y): CB 42.223 42.223 41.073 1.150 RESID 40 (Y): H 9.343 9.343 8.968 0.375 RESID 41 (N): N 121.684 121.684 121.113 0.571 RESID 41 (N): HA 5.032 5.032 5.088 -0.056 RESID 41 (N): C 176.301 176.301 175.531 0.770 RESID 41 (N): CA 52.635 52.635 53.611 -0.976 RESID 41 (N): CB 39.836 39.836 39.925 -0.089 RESID 41 (N): H 9.287 9.287 8.564 0.723 RESID 42 (I): N 119.462 119.462 121.380 -1.918 RESID 42 (I): HA 5.450 5.450 4.431 1.019 RESID 42 (I): C 176.450 176.450 176.116 0.334 RESID 42 (I): CA 60.513 60.513 61.865 -1.352 RESID 42 (I): CB 38.597 38.597 38.606 -0.009 RESID 42 (I): H 8.541 8.541 8.157 0.384 RESID 43 (S): N 118.212 118.212 114.883 3.329 RESID 43 (S): HA 4.729 4.729 4.558 0.171 RESID 43 (S): CA 58.598 58.598 58.650 -0.052 RESID 43 (S): CB 66.262 66.262 65.061 1.202 RESID 43 (S): H 8.142 8.142 8.235 -0.093 RESID 44 (G): C 174.414 174.414 174.127 0.287 RESID 44 (G): CA 45.379 45.379 45.364 0.016 RESID 45 (T): N 116.371 116.371 115.236 1.135 RESID 45 (T): HA 4.384 4.384 4.308 0.076 RESID 45 (T): CA 61.814 61.814 62.784 -0.970 RESID 45 (T): CB 69.787 69.787 70.930 -1.143 RESID 45 (T): H 8.298 8.298 8.142 0.156 RESID 47 (G): C 175.691 175.691 175.032 0.659 RESID 47 (G): CA 46.191 46.191 46.206 -0.015 RESID 48 (A): N 121.957 121.957 124.371 -2.414 RESID 48 (A): HA 4.029 4.029 4.133 -0.104 RESID 48 (A): CA 55.402 55.402 54.363 1.039 RESID 48 (A): CB 18.492 18.492 18.485 0.007 RESID 48 (A): H 7.511 7.511 8.065 -0.554 RESID 49 (A): HA 3.984 3.984 4.005 -0.021 RESID 49 (A): C 178.073 178.073 179.507 -1.434 RESID 49 (A): CA 54.861 54.861 54.930 -0.069 RESID 49 (A): CB 18.689 18.689 18.232 0.457 RESID 50 (A): N 122.654 122.654 119.655 2.999 RESID 50 (A): HA 3.989 3.989 3.978 0.011 RESID 50 (A): C 179.642 179.642 179.220 0.422 RESID 50 (A): CA 55.851 55.851 54.486 1.365 RESID 50 (A): CB 17.788 17.788 18.177 -0.389 RESID 50 (A): H 7.965 7.965 7.948 0.017 RESID 51 (R): N 116.659 116.659 119.248 -2.589 RESID 51 (R): HA 4.191 4.191 4.114 0.077 RESID 51 (R): C 179.931 179.931 178.470 1.461 RESID 51 (R): CA 59.512 59.512 58.793 0.719 RESID 51 (R): CB 30.463 30.463 29.941 0.522 RESID 51 (R): H 7.982 7.982 7.944 0.038 RESID 52 (T): N 117.745 117.745 112.352 5.393 RESID 52 (T): HA 4.162 4.162 4.044 0.118 RESID 52 (T): C 175.626 175.626 176.351 -0.725 RESID 52 (T): CA 68.565 68.565 65.959 2.607 RESID 52 (T): CB 70.787 70.787 68.487 2.300 RESID 52 (T): H 7.661 7.661 7.677 -0.016 RESID 53 (A): N 123.939 123.939 123.339 0.600 RESID 53 (A): HA 3.886 3.886 3.951 -0.065 RESID 53 (A): C 179.013 179.013 178.960 0.053 RESID 53 (A): CA 56.197 56.197 54.446 1.751 RESID 53 (A): CB 18.717 18.717 18.419 0.298 RESID 53 (A): H 8.805 8.805 7.943 0.862 RESID 54 (D): N 118.351 118.351 119.029 -0.678 RESID 54 (D): HA 4.432 4.432 4.367 0.065 RESID 54 (D): C 179.376 179.376 178.218 1.158 RESID 54 (D): CA 58.007 58.007 57.411 0.596 RESID 54 (D): CB 40.242 40.242 41.123 -0.881 RESID 54 (D): H 8.327 8.327 7.956 0.371 RESID 55 (R): N 121.120 121.120 119.524 1.596 RESID 55 (R): HA 4.175 4.175 4.255 -0.080 RESID 55 (R): C 179.550 179.550 178.826 0.724 RESID 55 (R): CA 59.285 59.285 58.068 1.217 RESID 55 (R): CB 30.320 30.320 29.846 0.474 RESID 55 (R): H 7.723 7.723 7.781 -0.058 RESID 56 (L): N 118.659 118.659 120.920 -2.261 RESID 56 (L): HA 4.332 4.332 4.245 0.087 RESID 56 (L): C 179.305 179.305 178.566 0.739 RESID 56 (L): CA 57.437 57.437 58.005 -0.568 RESID 56 (L): CB 41.287 41.287 41.340 -0.053 RESID 56 (L): H 8.215 8.215 8.109 0.106 RESID 57 (K): N 122.713 122.713 120.453 2.260 RESID 57 (K): HA 4.513 4.513 4.043 0.470 RESID 57 (K): C 181.436 181.436 178.547 2.889 RESID 57 (K): CA 60.004 60.004 59.074 0.930 RESID 57 (K): CB 32.437 32.437 32.060 0.377 RESID 57 (K): H 8.914 8.914 7.920 0.994 RESID 58 (A): N 122.423 122.423 120.246 2.177 RESID 58 (A): HA 4.210 4.210 4.234 -0.024 RESID 58 (A): C 178.516 178.516 179.410 -0.894 RESID 58 (A): CA 55.069 55.069 54.316 0.752 RESID 58 (A): CB 17.909 17.909 18.322 -0.413 RESID 58 (A): H 8.026 8.026 7.491 0.535 RESID 59 (A): N 118.347 118.347 119.701 -1.354 RESID 59 (A): HA 4.486 4.486 4.314 0.172 RESID 59 (A): C 176.797 176.797 177.844 -1.047 RESID 59 (A): CA 51.758 51.758 52.304 -0.546 RESID 59 (A): CB 19.369 19.369 19.566 -0.197 RESID 59 (A): H 7.413 7.413 7.827 -0.414 RESID 60 (G): N 104.918 104.918 106.772 -1.854 RESID 60 (G): C 174.741 174.741 174.235 0.506 RESID 60 (G): CA 45.236 45.236 44.723 0.513 RESID 60 (G): H 7.694 7.694 7.647 0.047 RESID 61 (F): N 118.862 118.862 119.538 -0.676 RESID 61 (F): HA 4.495 4.495 4.641 -0.146 RESID 61 (F): C 175.204 175.204 176.935 -1.731 RESID 61 (F): CA 58.483 58.483 58.398 0.085 RESID 61 (F): CB 39.163 39.163 39.492 -0.329 RESID 61 (F): H 7.879 7.879 7.997 -0.117 RESID 62 (T): N 121.319 121.319 117.116 4.203 RESID 62 (T): HA 4.303 4.303 4.191 0.112 RESID 62 (T): C 173.073 173.073 174.740 -1.667 RESID 62 (T): CA 69.389 69.389 65.400 3.989 RESID 62 (T): CB 62.478 62.478 69.269 -6.791 RESID 62 (T): H 9.493 9.493 8.721 0.772 RESID 63 (V): N 128.406 128.406 120.112 8.294 RESID 63 (V): HA 4.660 4.660 4.322 0.338 RESID 63 (V): C 177.267 177.267 174.531 2.736 RESID 63 (V): CA 60.099 60.099 61.951 -1.852 RESID 63 (V): CB 32.572 32.572 33.953 -1.381 RESID 63 (V): H 8.293 8.293 7.576 0.717 RESID 64 (T): N 118.495 118.495 116.755 1.740 RESID 64 (T): HA 4.350 4.350 4.783 -0.433 RESID 64 (T): CA 62.182 62.182 60.354 1.828 RESID 64 (T): CB 69.143 69.143 69.765 -0.622 RESID 64 (T): H 8.770 8.770 8.464 0.306 RESID 65 (D): HA 4.301 4.301 4.963 -0.662 RESID 65 (D): C 173.778 173.778 174.664 -0.886 RESID 65 (D): CA 54.287 54.287 53.475 0.812 RESID 65 (D): CB 44.018 44.018 43.819 0.199 RESID 66 (V): N 121.705 121.705 119.766 1.939 RESID 66 (V): HA 4.863 4.863 5.415 -0.552 RESID 66 (V): C 176.234 176.234 175.278 0.956 RESID 66 (V): CA 60.597 60.597 59.446 1.151 RESID 66 (V): CB 34.120 34.120 34.765 -0.645 RESID 66 (V): H 7.849 7.849 8.342 -0.493 RESID 67 (G): N 112.050 112.050 112.692 -0.642 RESID 67 (G): CA 45.618 45.618 45.377 0.241 RESID 67 (G): H 8.151 8.151 8.656 -0.505 RESID 68 (N): C 173.771 173.771 173.843 -0.072 RESID 68 (N): CA 53.062 53.062 53.007 0.055 RESID 68 (N): CB 39.832 39.832 41.345 -1.513 RESID 69 (L): N 121.003 121.003 123.535 -2.532 RESID 69 (L): HA 4.537 4.537 4.737 -0.200 RESID 69 (L): C 174.751 174.751 175.669 -0.918 RESID 69 (L): CA 53.925 53.925 54.380 -0.455 RESID 69 (L): CB 47.313 47.313 46.376 0.937 RESID 69 (L): H 8.276 8.276 8.894 -0.618 RESID 70 (S): N 116.269 116.269 118.040 -1.771 RESID 70 (S): C 173.777 173.777 173.903 -0.126 RESID 70 (S): CA 56.923 56.923 58.133 -1.210 RESID 70 (S): CB 63.219 63.219 63.050 0.169 RESID 70 (S): H 8.122 8.122 8.484 -0.362 RESID 71 (L): N 127.999 127.999 130.130 -2.131 RESID 71 (L): HA 4.756 4.756 4.843 -0.087 RESID 71 (L): CA 52.165 52.165 51.480 0.685 RESID 71 (L): CB 44.179 44.179 42.731 1.448 RESID 71 (L): H 8.293 8.293 8.092 0.201 RESID 72 (P): HA 4.360 4.360 4.418 -0.058 RESID 72 (P): C 176.922 176.922 177.085 -0.163 RESID 72 (P): CA 64.244 64.244 64.174 0.070 RESID 72 (P): CB 32.466 32.466 31.805 0.661 RESID 73 (D): N 115.106 115.106 117.693 -2.587 RESID 73 (D): HA 4.558 4.558 4.490 0.068 RESID 73 (D): C 175.809 175.809 175.397 0.412 RESID 73 (D): CA 55.145 55.145 54.615 0.530 RESID 73 (D): CB 40.778 40.778 40.657 0.121 RESID 73 (D): H 8.431 8.431 8.668 -0.237 RESID 74 (V): N 122.218 122.218 120.023 2.195 RESID 74 (V): HA 3.966 3.966 4.287 -0.321 RESID 74 (V): C 175.339 175.339 174.522 0.817 RESID 74 (V): CA 63.871 63.871 61.615 2.256 RESID 74 (V): CB 32.075 32.075 34.543 -2.468 RESID 74 (V): H 7.468 7.468 7.393 0.075 RESID 75 (A): N 128.630 128.630 126.996 1.634 RESID 75 (A): HA 4.425 4.425 4.500 -0.075 RESID 75 (A): C 176.404 176.404 176.238 0.166 RESID 75 (A): CA 52.427 52.427 52.191 0.236 RESID 75 (A): CB 20.471 20.471 19.484 0.987 RESID 75 (A): H 8.581 8.581 8.452 0.129 RESID 76 (A): N 120.481 120.481 122.556 -2.075 RESID 76 (A): HA 4.657 4.657 4.640 0.017 RESID 76 (A): C 175.925 175.925 175.582 0.343 RESID 76 (A): CA 50.995 50.995 51.333 -0.338 RESID 76 (A): CB 22.365 22.365 20.823 1.542 RESID 76 (A): H 7.438 7.438 7.596 -0.158 RESID 77 (T): N 121.464 121.464 117.414 4.050 RESID 77 (T): HA 4.734 4.734 4.413 0.321 RESID 77 (T): C 174.143 174.143 173.714 0.429 RESID 77 (T): CA 63.914 63.914 62.617 1.297 RESID 77 (T): CB 70.070 70.070 68.069 2.002 RESID 77 (T): H 8.390 8.390 8.302 0.088 RESID 78 (T): N 123.538 123.538 124.045 -0.507 RESID 78 (T): HA 4.644 4.644 4.743 -0.099 RESID 78 (T): C 181.684 181.684 172.937 8.747 RESID 78 (T): CA 62.511 62.511 61.898 0.613 RESID 78 (T): CB 72.846 72.846 72.825 0.021 RESID 78 (T): H 8.355 8.355 8.337 0.018 RESID 79 (V): N 126.455 126.455 125.699 0.756 RESID 79 (V): HA 4.596 4.596 4.432 0.164 RESID 79 (V): C 173.702 173.702 174.792 -1.090 RESID 79 (V): CA 60.385 60.385 62.133 -1.748 RESID 79 (V): CB 33.089 33.089 31.861 1.228 RESID 79 (V): H 8.685 8.685 8.842 -0.157 RESID 80 (Y): N 123.574 123.574 128.384 -4.810 RESID 80 (Y): HA 6.400 6.400 5.275 1.125 RESID 80 (Y): C 176.410 176.410 175.436 0.974 RESID 80 (Y): CA 56.608 56.608 56.426 0.182 RESID 80 (Y): CB 42.567 42.567 39.763 2.804 RESID 80 (Y): H 9.702 9.702 9.026 0.676 RESID 81 (Y): N 117.754 117.754 118.273 -0.519 RESID 81 (Y): HA 5.474 5.474 5.585 -0.111 RESID 81 (Y): C 173.237 173.237 174.424 -1.187 RESID 81 (Y): CA 55.498 55.498 54.970 0.528 RESID 81 (Y): CB 42.249 42.249 40.929 1.320 RESID 81 (Y): H 8.221 8.221 8.075 0.146 RESID 82 (T): N 111.056 111.056 113.597 -2.541 RESID 82 (T): HA 4.724 4.724 4.629 0.095 RESID 82 (T): C 174.521 174.521 174.709 -0.188 RESID 82 (T): CA 60.896 60.896 59.238 1.658 RESID 82 (T): CB 71.506 71.506 70.703 0.803 RESID 82 (T): H 8.245 8.245 8.357 -0.112 RESID 83 (E): N 117.058 117.058 124.460 -7.402 RESID 83 (E): HA 4.477 4.477 4.501 -0.024 RESID 83 (E): C 176.152 176.152 176.511 -0.359 RESID 83 (E): CA 57.179 57.179 55.560 1.619 RESID 83 (E): CB 28.714 28.714 29.829 -1.115 RESID 83 (E): H 8.772 8.772 8.701 0.071 RESID 84 (V): N 123.039 123.039 121.376 1.663 RESID 84 (V): HA 3.894 3.894 3.931 -0.037 RESID 84 (V): C 177.170 177.170 176.569 0.601 RESID 84 (V): CA 63.678 63.678 63.437 0.241 RESID 84 (V): CB 32.474 32.474 32.180 0.294 RESID 84 (V): H 7.818 7.818 7.249 0.569 RESID 85 (E): N 129.351 129.351 124.745 4.606 RESID 85 (E): HA 3.892 3.892 3.945 -0.053 RESID 85 (E): CA 59.005 59.005 58.402 0.603 RESID 85 (E): CB 29.523 29.523 29.144 0.379 RESID 85 (E): H 8.796 8.796 8.911 -0.115 RESID 86 (G): C 176.321 176.321 174.213 2.108 RESID 86 (G): CA 45.876 45.876 45.281 0.595 RESID 87 (E): N 121.773 121.773 121.954 -0.181 RESID 87 (E): HA 3.948 3.948 4.315 -0.367 RESID 87 (E): C 178.276 178.276 177.889 0.387 RESID 87 (E): CA 61.762 61.762 58.385 3.377 RESID 87 (E): CB 30.096 30.096 29.790 0.306 RESID 87 (E): H 8.133 8.133 7.983 0.150 RESID 88 (R): N 121.466 121.466 120.519 0.947 RESID 88 (R): HA 3.362 3.362 3.619 -0.257 RESID 88 (R): C 177.229 177.229 177.474 -0.245 RESID 88 (R): CA 59.493 59.493 59.206 0.287 RESID 88 (R): CB 29.059 29.059 29.531 -0.472 RESID 88 (R): H 9.132 9.132 7.906 1.226 RESID 89 (A): N 119.527 119.527 119.340 0.187 RESID 89 (A): HA 4.183 4.183 4.032 0.151 RESID 89 (A): C 181.949 181.949 179.188 2.761 RESID 89 (A): CA 55.282 55.282 54.750 0.532 RESID 89 (A): CB 18.128 18.128 18.091 0.037 RESID 89 (A): H 8.388 8.388 8.228 0.160 RESID 90 (T): N 115.279 115.279 113.068 2.211 RESID 90 (T): HA 4.146 4.146 3.935 0.211 RESID 90 (T): C 175.118 175.118 175.821 -0.703 RESID 90 (T): CA 66.607 66.607 64.171 2.436 RESID 90 (T): CB 68.971 68.971 68.164 0.807 RESID 90 (T): H 7.640 7.640 7.613 0.027 RESID 91 (A): N 124.784 124.784 123.333 1.451 RESID 91 (A): HA 3.769 3.769 4.052 -0.283 RESID 91 (A): C 178.546 178.546 178.747 -0.201 RESID 91 (A): CA 55.552 55.552 54.804 0.748 RESID 91 (A): CB 19.253 19.253 18.453 0.799 RESID 91 (A): H 9.095 9.095 7.440 1.655 RESID 92 (D): N 118.310 118.310 119.454 -1.144 RESID 92 (D): HA 4.417 4.417 4.270 0.147 RESID 92 (D): C 179.053 179.053 178.045 1.008 RESID 92 (D): CA 57.642 57.642 57.139 0.503 RESID 92 (D): CB 40.429 40.429 40.794 -0.365 RESID 92 (D): H 8.898 8.898 8.035 0.863 RESID 93 (A): N 122.980 122.980 122.089 0.891 RESID 93 (A): HA 4.274 4.274 4.019 0.255 RESID 93 (A): C 180.933 180.933 179.758 1.175 RESID 93 (A): CA 55.575 55.575 55.133 0.442 RESID 93 (A): CB 18.176 18.176 18.525 -0.349 RESID 93 (A): H 7.424 7.424 7.501 -0.077 RESID 94 (V): N 123.968 123.968 117.656 6.312 RESID 94 (V): HA 2.944 2.944 3.723 -0.779 RESID 94 (V): C 178.269 178.269 178.147 0.122 RESID 94 (V): CA 66.399 66.399 66.362 0.037 RESID 94 (V): CB 30.703 30.703 31.439 -0.736 RESID 94 (V): H 8.808 8.808 7.406 1.402 RESID 95 (G): N 108.282 108.282 107.587 0.695 RESID 95 (G): C 176.440 176.440 175.494 0.946 RESID 95 (G): CA 47.919 47.919 47.321 0.598 RESID 95 (G): H 9.355 9.355 8.201 1.154 RESID 96 (R): N 120.852 120.852 119.092 1.760 RESID 96 (R): HA 4.203 4.203 4.242 -0.039 RESID 96 (R): C 179.101 179.101 178.140 0.961 RESID 96 (R): CA 59.210 59.210 58.140 1.070 RESID 96 (R): CB 30.534 30.534 30.492 0.042 RESID 96 (R): H 8.112 8.112 7.577 0.535 RESID 97 (T): N 117.170 117.170 115.685 1.485 RESID 97 (T): HA 3.986 3.986 4.104 -0.118 RESID 97 (T): C 175.451 175.451 175.895 -0.444 RESID 97 (T): CA 66.867 66.867 65.476 1.391 RESID 97 (T): CB 68.205 68.205 68.940 -0.735 RESID 97 (T): H 7.854 7.854 7.611 0.243 RESID 98 (L): N 115.294 115.294 120.526 -5.232 RESID 98 (L): HA 4.305 4.305 4.408 -0.103 RESID 98 (L): C 177.537 177.537 177.347 0.190 RESID 98 (L): CA 54.583 54.583 54.914 -0.331 RESID 98 (L): CB 43.373 43.373 42.946 0.427 RESID 98 (L): H 7.855 7.855 8.189 -0.334 RESID 99 (G): N 111.931 111.931 106.796 5.135 RESID 99 (G): C 173.997 173.997 174.170 -0.173 RESID 99 (G): CA 46.993 46.993 45.196 1.797 RESID 99 (G): H 8.101 8.101 7.756 0.345 RESID 100 (A): N 121.739 121.739 122.009 -0.270 RESID 100 (A): HA 4.737 4.737 4.409 0.328 RESID 100 (A): C 175.351 175.351 176.202 -0.851 RESID 100 (A): CA 50.406 50.406 51.246 -0.840 RESID 100 (A): CB 23.959 23.959 20.442 3.517 RESID 100 (A): H 8.033 8.033 7.341 0.692 RESID 101 (A): N 122.895 122.895 121.218 1.677 RESID 101 (A): HA 4.209 4.209 4.482 -0.273 RESID 101 (A): C 175.179 175.179 175.959 -0.780 RESID 101 (A): CA 52.737 52.737 51.516 1.221 RESID 101 (A): CB 19.814 19.814 20.100 -0.286 RESID 101 (A): H 7.782 7.782 7.842 -0.060 RESID 102 (V): N 120.035 120.035 116.156 3.879 RESID 102 (V): HA 5.054 5.054 5.016 0.038 RESID 102 (V): C 176.587 176.587 175.124 1.463 RESID 102 (V): CA 60.988 60.988 59.993 0.995 RESID 102 (V): CB 33.725 33.725 34.533 -0.808 RESID 102 (V): H 7.872 7.872 8.164 -0.292 RESID 103 (E): N 126.469 126.469 125.603 0.866 RESID 103 (E): HA 4.879 4.879 4.490 0.389 RESID 103 (E): C 174.343 174.343 174.182 0.161 RESID 103 (E): CA 54.351 54.351 54.217 0.134 RESID 103 (E): CB 35.595 35.595 33.454 2.141 RESID 103 (E): H 9.215 9.215 8.429 0.786 RESID 104 (L): N 123.109 123.109 119.641 3.468 RESID 104 (L): HA 3.591 3.591 3.834 -0.243 RESID 104 (L): C 178.379 178.379 178.479 -0.100 RESID 104 (L): CA 54.920 54.920 54.228 0.692 RESID 104 (L): CB 42.910 42.910 42.430 0.480 RESID 104 (L): H 8.273 8.273 8.321 -0.048 RESID 105 (R): N 119.790 119.790 120.901 -1.111 RESID 105 (R): HA 4.261 4.261 4.221 0.040 RESID 105 (R): C 177.043 177.043 175.736 1.307 RESID 105 (R): CA 59.310 59.310 55.662 3.648 RESID 105 (R): CB 32.077 32.077 28.447 3.630 RESID 105 (R): H 8.300 8.300 8.501 -0.201 RESID 106 (L): N 122.431 122.431 120.827 1.604 RESID 106 (L): HA 4.398 4.398 4.193 0.205 RESID 106 (L): CA 54.701 54.701 54.485 0.216 RESID 106 (L): CB 42.469 42.469 41.142 1.327 RESID 106 (L): H 8.026 8.026 7.528 0.498 RESID 107 (P): HA 4.239 4.239 4.134 0.105 RESID 107 (P): C 179.627 179.627 178.018 1.609 RESID 107 (P): CA 65.898 65.898 65.339 0.559 RESID 107 (P): CB 31.519 31.519 31.675 -0.156 RESID 108 (E): N 116.744 116.744 117.517 -0.773 RESID 108 (E): HA 4.098 4.098 3.978 0.120 RESID 108 (E): C 176.957 176.957 178.387 -1.430 RESID 108 (E): CA 59.584 59.584 59.133 0.451 RESID 108 (E): CB 29.157 29.157 28.678 0.479 RESID 108 (E): H 9.605 9.605 8.563 1.042 RESID 109 (L): N 116.575 116.575 117.355 -0.780 RESID 109 (L): HA 4.530 4.530 4.132 0.398 RESID 109 (L): C 177.894 177.894 177.351 0.543 RESID 109 (L): CA 53.489 53.489 55.679 -2.191 RESID 109 (L): CB 42.241 42.241 40.824 1.417 RESID 109 (L): H 7.630 7.630 8.026 -0.396 RESID 110 (S): N 117.031 117.031 114.468 2.563 RESID 110 (S): HA 3.943 3.943 4.281 -0.338 RESID 110 (S): C 174.273 174.273 175.323 -1.050 RESID 110 (S): CA 59.543 59.543 60.526 -0.983 RESID 110 (S): CB 63.609 63.609 63.835 -0.226 RESID 110 (S): H 7.757 7.757 7.588 0.169 RESID 111 (D): N 117.804 117.804 121.693 -3.889 RESID 111 (D): HA 4.582 4.582 4.637 -0.055 RESID 111 (D): C 176.760 176.760 176.667 0.093 RESID 111 (D): CA 53.976 53.976 55.208 -1.232 RESID 111 (D): CB 40.183 40.183 41.969 -1.786 RESID 111 (D): H 8.315 8.315 7.771 0.544 RESID 112 (Q): N 119.300 119.300 118.768 0.532 RESID 112 (Q): HA 4.300 4.300 4.515 -0.215 RESID 112 (Q): CA 55.014 55.014 53.635 1.379 RESID 112 (Q): CB 26.568 26.568 29.020 -2.452 RESID 112 (Q): H 7.212 7.212 7.666 -0.454 RESID 114 (P): HA 4.527 4.527 4.382 0.145 RESID 114 (P): C 175.464 175.464 177.251 -1.787 RESID 114 (P): CA 64.069 64.069 63.506 0.563 RESID 114 (P): CB 32.447 32.447 32.105 0.342 RESID 115 (G): N 113.817 113.817 110.957 2.860 RESID 115 (G): C 173.552 173.552 172.789 0.763 RESID 115 (G): CA 43.953 43.953 45.669 -1.716 RESID 115 (G): H 8.443 8.443 8.146 0.297 RESID 116 (V): N 122.049 122.049 122.099 -0.050 RESID 116 (V): HA 4.131 4.131 4.779 -0.648 RESID 116 (V): C 174.533 174.533 174.293 0.240 RESID 116 (V): CA 63.916 63.916 61.653 2.263 RESID 116 (V): CB 32.342 32.342 33.614 -1.272 RESID 116 (V): H 8.957 8.957 8.280 0.677 RESID 117 (I): N 126.102 126.102 129.383 -3.281 RESID 117 (I): HA 4.939 4.939 4.911 0.028 RESID 117 (I): C 174.181 174.181 175.387 -1.206 RESID 117 (I): CA 60.069 60.069 59.468 0.602 RESID 117 (I): CB 42.368 42.368 38.728 3.640 RESID 117 (I): H 7.863 7.863 9.013 -1.150 RESID 118 (V): N 127.665 127.665 129.721 -2.056 RESID 118 (V): HA 4.924 4.924 4.142 0.782 RESID 118 (V): C 175.224 175.224 174.789 0.435 RESID 118 (V): CA 60.580 60.580 61.588 -1.008 RESID 118 (V): CB 33.945 33.945 30.944 3.001 RESID 118 (V): H 9.348 9.348 8.986 0.362 RESID 119 (V): N 121.828 121.828 129.547 -7.719 RESID 119 (V): HA 5.563 5.563 4.229 1.334 RESID 119 (V): C 174.425 174.425 175.475 -1.050 RESID 119 (V): CA 58.691 58.691 61.480 -2.788 RESID 119 (V): CB 32.886 32.886 32.554 0.332 RESID 119 (V): H 9.096 9.096 8.682 0.414 RESID 120 (V): N 120.260 120.260 127.740 -7.480 RESID 120 (V): HA 4.818 4.818 4.355 0.463 RESID 120 (V): C 175.649 175.649 175.231 0.418 RESID 120 (V): CA 60.631 60.631 60.099 0.532 RESID 120 (V): CB 34.550 34.550 34.227 0.323 RESID 120 (V): H 8.809 8.809 8.216 0.593 RESID 121 (T): N 114.564 114.564 120.701 -6.137 RESID 121 (T): HA 4.428 4.428 4.175 0.253 RESID 121 (T): C 173.833 173.833 174.703 -0.870 RESID 121 (T): CA 60.834 60.834 62.926 -2.092 RESID 121 (T): CB 69.413 69.413 69.227 0.186 RESID 121 (T): H 7.859 7.859 8.421 -0.562 N HA C CA CB H RESID 7 (E): 1.629 0.427 -0.073 -0.244 -0.101 -0.054 RESID 8 (D): 2.424 0.043 -0.606 -0.460 -0.051 0.243 RESID 9 (D): 2.710 0.401 ----- -1.737 1.050 -0.255 RESID 11 (S): ----- ----- 1.530 0.074 0.321 ----- RESID 12 (A): -3.174 -0.758 2.298 1.157 -0.914 -0.597 RESID 13 (I): -3.672 -0.534 ----- 0.153 -1.544 -1.036 RESID 14 (S): -4.150 ----- ----- ----- ----- -0.160 RESID 21 (A): ----- -0.240 1.457 -0.559 -0.804 ----- RESID 22 (A): -0.665 0.128 ----- -0.957 -1.355 -0.155 RESID 28 (V): ----- -0.086 0.450 -0.200 -0.089 ----- RESID 29 (K): -2.605 0.053 ----- 0.331 0.098 -0.060 RESID 30 (P): ----- -0.068 0.509 -0.413 -0.345 ----- RESID 31 (A): -0.771 -0.150 1.142 0.354 -0.763 0.002 RESID 32 (A): -0.282 0.104 ----- -1.087 -1.296 -0.057 RESID 33 (P): ----- -0.131 0.914 -0.150 -0.189 ----- RESID 34 (R): 0.677 -0.134 0.103 -0.213 -0.217 0.078 RESID 35 (A): 0.135 -0.045 0.422 0.713 0.514 0.239 RESID 36 (E): -6.302 -0.021 -0.594 0.828 1.909 -0.354 RESID 37 (V): -5.260 0.211 -1.178 -1.241 1.760 -0.072 RESID 38 (R): 0.402 -0.245 0.057 0.160 0.501 -0.493 RESID 39 (V): -2.794 -0.379 -1.348 -0.136 0.488 -0.975 RESID 40 (Y): -3.146 -0.311 1.546 1.151 1.150 0.375 RESID 41 (N): 0.571 -0.056 0.770 -0.976 -0.089 0.723 RESID 42 (I): -1.918 1.019 0.334 -1.352 -0.009 0.384 RESID 43 (S): 3.329 0.171 ----- -0.052 1.202 -0.093 RESID 44 (G): ----- ----- 0.287 0.016 ----- ----- RESID 45 (T): 1.135 0.076 ----- -0.970 -1.143 0.156 RESID 47 (G): ----- ----- 0.659 -0.015 ----- ----- RESID 48 (A): -2.414 -0.104 ----- 1.039 0.007 -0.554 RESID 49 (A): ----- -0.021 -1.434 -0.069 0.457 ----- RESID 50 (A): 2.999 0.011 0.422 1.365 -0.389 0.017 RESID 51 (R): -2.589 0.077 1.461 0.719 0.522 0.038 RESID 52 (T): 5.393 0.118 -0.725 2.607 2.300 -0.016 RESID 53 (A): 0.600 -0.065 0.053 1.751 0.298 0.862 RESID 54 (D): -0.678 0.065 1.158 0.596 -0.881 0.371 RESID 55 (R): 1.596 -0.080 0.724 1.217 0.474 -0.058 RESID 56 (L): -2.261 0.087 0.739 -0.568 -0.053 0.106 RESID 57 (K): 2.260 0.470 2.889 0.930 0.377 0.994 RESID 58 (A): 2.177 -0.024 -0.894 0.752 -0.413 0.535 RESID 59 (A): -1.354 0.172 -1.047 -0.546 -0.197 -0.414 RESID 60 (G): -1.854 ----- 0.506 0.513 ----- 0.047 RESID 61 (F): -0.676 -0.146 -1.731 0.085 -0.329 -0.117 RESID 62 (T): 4.203 0.112 -1.667 3.989 -6.791 0.772 RESID 63 (V): 8.294 0.338 2.736 -1.852 -1.381 0.717 RESID 64 (T): 1.740 -0.433 ----- 1.828 -0.622 0.306 RESID 65 (D): ----- -0.662 -0.886 0.812 0.199 ----- RESID 66 (V): 1.939 -0.552 0.956 1.151 -0.645 -0.493 RESID 67 (G): -0.642 ----- ----- 0.241 ----- -0.505 RESID 68 (N): ----- ----- -0.072 0.055 -1.513 ----- RESID 69 (L): -2.532 -0.200 -0.918 -0.455 0.937 -0.618 RESID 70 (S): -1.771 ----- -0.126 -1.210 0.169 -0.362 RESID 71 (L): -2.131 -0.087 ----- 0.685 1.448 0.201 RESID 72 (P): ----- -0.058 -0.163 0.070 0.661 ----- RESID 73 (D): -2.587 0.068 0.412 0.530 0.121 -0.237 RESID 74 (V): 2.195 -0.321 0.817 2.256 -2.468 0.075 RESID 75 (A): 1.634 -0.075 0.166 0.236 0.987 0.129 RESID 76 (A): -2.075 0.017 0.343 -0.338 1.542 -0.158 RESID 77 (T): 4.050 0.321 0.429 1.297 2.002 0.088 RESID 78 (T): -0.507 -0.099 8.747 0.613 0.021 0.018 RESID 79 (V): 0.756 0.164 -1.090 -1.748 1.228 -0.157 RESID 80 (Y): -4.810 1.125 0.974 0.182 2.804 0.676 RESID 81 (Y): -0.519 -0.111 -1.187 0.528 1.320 0.146 RESID 82 (T): -2.541 0.095 -0.188 1.658 0.803 -0.112 RESID 83 (E): -7.402 -0.024 -0.359 1.619 -1.115 0.071 RESID 84 (V): 1.663 -0.037 0.601 0.241 0.294 0.569 RESID 85 (E): 4.606 -0.053 ----- 0.603 0.379 -0.115 RESID 86 (G): ----- ----- 2.108 0.595 ----- ----- RESID 87 (E): -0.181 -0.367 0.387 3.377 0.306 0.150 RESID 88 (R): 0.947 -0.257 -0.245 0.287 -0.472 1.226 RESID 89 (A): 0.187 0.151 2.761 0.532 0.037 0.160 RESID 90 (T): 2.211 0.211 -0.703 2.436 0.807 0.027 RESID 91 (A): 1.451 -0.283 -0.201 0.748 0.799 1.655 RESID 92 (D): -1.144 0.147 1.008 0.503 -0.365 0.863 RESID 93 (A): 0.891 0.255 1.175 0.442 -0.349 -0.077 RESID 94 (V): 6.312 -0.779 0.122 0.037 -0.736 1.402 RESID 95 (G): 0.695 ----- 0.946 0.598 ----- 1.154 RESID 96 (R): 1.760 -0.039 0.961 1.070 0.042 0.535 RESID 97 (T): 1.485 -0.118 -0.444 1.391 -0.735 0.243 RESID 98 (L): -5.232 -0.103 0.190 -0.331 0.427 -0.334 RESID 99 (G): 5.135 ----- -0.173 1.797 ----- 0.345 RESID 100 (A): -0.270 0.328 -0.851 -0.840 3.517 0.692 RESID 101 (A): 1.677 -0.273 -0.780 1.221 -0.286 -0.060 RESID 102 (V): 3.879 0.038 1.463 0.995 -0.808 -0.292 RESID 103 (E): 0.866 0.389 0.161 0.134 2.141 0.786 RESID 104 (L): 3.468 -0.243 -0.100 0.692 0.480 -0.048 RESID 105 (R): -1.111 0.040 1.307 3.648 3.630 -0.201 RESID 106 (L): 1.604 0.205 ----- 0.216 1.327 0.498 RESID 107 (P): ----- 0.105 1.609 0.559 -0.156 ----- RESID 108 (E): -0.773 0.120 -1.430 0.451 0.479 1.042 RESID 109 (L): -0.780 0.398 0.543 -2.191 1.417 -0.396 RESID 110 (S): 2.563 -0.338 -1.050 -0.983 -0.226 0.169 RESID 111 (D): -3.889 -0.055 0.093 -1.232 -1.786 0.544 RESID 112 (Q): 0.532 -0.215 ----- 1.379 -2.452 -0.454 RESID 114 (P): ----- 0.145 -1.787 0.563 0.342 ----- RESID 115 (G): 2.860 ----- 0.763 -1.716 ----- 0.297 RESID 116 (V): -0.050 -0.648 0.240 2.263 -1.272 0.677 RESID 117 (I): -3.281 0.028 -1.206 0.602 3.640 -1.150 RESID 118 (V): -2.056 0.782 0.435 -1.008 3.001 0.362 RESID 119 (V): -7.719 1.334 -1.050 -2.788 0.332 0.414 RESID 120 (V): -7.480 0.463 0.418 0.532 0.323 0.593 RESID 121 (T): -6.137 0.253 -0.870 -2.092 0.186 -0.562 DATA CS_STAT_INFO N RMS: 3.102 ppm Count: 87 Average Difference: 0.190 +/- 3.114 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 101 Average Difference: -0.024 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.407 ppm Count: 87 Average Difference: -0.310 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.224 ppm Count: 101 Average Difference: -0.314 +/- 1.189 ppm DATA CS_STAT_INFO CB RMS: 1.397 ppm Count: 93 Average Difference: -0.175 +/- 1.393 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 87 Average Difference: -0.126 +/- 0.521 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.985 -0.320 RESID 6 (S): CA 58.745 58.745 58.399 0.346 RESID 6 (S): CB 63.870 63.870 63.934 -0.064 RESID 7 (E): N 122.278 122.278 120.864 1.414 RESID 7 (E): HA 4.728 4.728 4.140 0.588 RESID 7 (E): C 176.279 176.279 176.694 -0.415 RESID 7 (E): CA 56.894 56.894 58.321 -1.427 RESID 7 (E): CB 30.209 30.209 29.664 0.545 RESID 7 (E): H 8.475 8.475 8.671 -0.196 RESID 8 (D): N 120.753 120.753 116.465 4.288 RESID 8 (D): HA 4.709 4.709 4.682 0.027 RESID 8 (D): C 176.070 176.070 175.960 0.110 RESID 8 (D): CA 54.366 54.366 54.207 0.159 RESID 8 (D): CB 41.459 41.459 42.308 -0.849 RESID 8 (D): H 8.206 8.206 8.108 0.098 RESID 9 (D): N 121.430 121.430 117.760 3.670 RESID 9 (D): HA 4.703 4.703 4.662 0.041 RESID 9 (D): CA 54.444 54.444 54.368 0.076 RESID 9 (D): CB 41.220 41.220 42.568 -1.348 RESID 9 (D): H 8.256 8.256 7.992 0.264 RESID 11 (S): C 174.517 174.517 173.766 0.751 RESID 11 (S): CA 59.364 59.364 58.205 1.159 RESID 11 (S): CB 63.989 63.989 63.945 0.044 RESID 12 (A): N 125.500 125.500 124.787 0.713 RESID 12 (A): HA 4.356 4.356 4.598 -0.242 RESID 12 (A): C 177.811 177.811 176.259 1.552 RESID 12 (A): CA 52.815 52.815 51.393 1.422 RESID 12 (A): CB 19.204 19.204 20.061 -0.857 RESID 12 (A): H 8.087 8.087 8.186 -0.099 RESID 13 (I): N 119.045 119.045 118.699 0.346 RESID 13 (I): HA 4.193 4.193 4.502 -0.309 RESID 13 (I): CA 61.163 61.163 60.884 0.279 RESID 13 (I): CB 38.721 38.721 39.248 -0.527 RESID 13 (I): H 7.938 7.938 8.222 -0.284 RESID 14 (S): N 119.662 119.662 114.749 4.913 RESID 14 (S): H 8.339 8.339 8.186 0.153 RESID 21 (A): HA 4.286 4.286 4.659 -0.373 RESID 21 (A): C 177.013 177.013 175.543 1.470 RESID 21 (A): CA 51.585 51.585 51.651 -0.067 RESID 21 (A): CB 19.339 19.339 20.094 -0.755 RESID 22 (A): N 124.579 124.579 123.331 1.248 RESID 22 (A): HA 4.725 4.725 5.164 -0.439 RESID 22 (A): CA 50.310 50.310 50.643 -0.333 RESID 22 (A): CB 18.232 18.232 19.078 -0.847 RESID 22 (A): H 8.182 8.182 8.796 -0.614 RESID 28 (V): HA 4.135 4.135 4.542 -0.407 RESID 28 (V): C 175.779 175.779 175.390 0.389 RESID 28 (V): CA 62.167 62.167 61.655 0.512 RESID 28 (V): CB 32.681 32.681 32.703 -0.022 RESID 29 (K): N 126.858 126.858 125.646 1.212 RESID 29 (K): HA 4.712 4.712 4.733 -0.021 RESID 29 (K): CA 54.135 54.135 53.978 0.156 RESID 29 (K): CB 32.646 32.646 32.404 0.242 RESID 29 (K): H 8.346 8.346 8.447 -0.101 RESID 30 (P): HA 4.402 4.402 4.332 0.070 RESID 30 (P): C 176.435 176.435 176.455 -0.020 RESID 30 (P): CA 62.776 62.776 62.818 -0.042 RESID 30 (P): CB 32.154 32.154 32.211 -0.057 RESID 31 (A): N 124.680 124.680 124.324 0.356 RESID 31 (A): HA 4.347 4.347 4.237 0.110 RESID 31 (A): C 176.860 176.860 177.736 -0.876 RESID 31 (A): CA 52.316 52.316 51.686 0.630 RESID 31 (A): CB 19.398 19.398 19.577 -0.179 RESID 31 (A): H 8.324 8.324 8.090 0.234 RESID 32 (A): N 125.011 125.011 124.537 0.474 RESID 32 (A): HA 4.736 4.736 4.448 0.288 RESID 32 (A): CA 50.487 50.487 50.815 -0.328 RESID 32 (A): CB 18.203 18.203 18.565 -0.362 RESID 32 (A): H 8.246 8.246 8.243 0.003 RESID 33 (P): HA 4.466 4.466 4.590 -0.124 RESID 33 (P): C 176.834 176.834 175.857 0.977 RESID 33 (P): CA 62.825 62.825 62.514 0.311 RESID 33 (P): CB 31.995 31.995 32.630 -0.635 RESID 34 (R): N 121.170 121.170 121.011 0.159 RESID 34 (R): HA 4.386 4.386 4.239 0.147 RESID 34 (R): C 175.853 175.853 175.093 0.760 RESID 34 (R): CA 55.912 55.912 55.939 -0.027 RESID 34 (R): CB 31.672 31.672 31.104 0.568 RESID 34 (R): H 8.349 8.349 8.338 0.011 RESID 35 (A): N 124.878 124.878 121.591 3.287 RESID 35 (A): HA 4.612 4.612 4.537 0.075 RESID 35 (A): C 176.170 176.170 175.899 0.271 RESID 35 (A): CA 51.566 51.566 50.889 0.677 RESID 35 (A): CB 20.722 20.722 21.710 -0.988 RESID 35 (A): H 8.008 8.008 8.124 -0.116 RESID 36 (E): N 119.776 119.776 121.079 -1.303 RESID 36 (E): HA 4.431 4.431 4.386 0.045 RESID 36 (E): C 174.618 174.618 175.136 -0.518 RESID 36 (E): CA 56.472 56.472 56.174 0.298 RESID 36 (E): CB 31.124 31.124 29.394 1.730 RESID 36 (E): H 8.495 8.495 8.869 -0.374 RESID 37 (V): N 119.808 119.808 125.341 -5.533 RESID 37 (V): HA 4.902 4.902 4.497 0.405 RESID 37 (V): C 174.285 174.285 174.656 -0.371 RESID 37 (V): CA 60.639 60.639 61.181 -0.542 RESID 37 (V): CB 34.612 34.612 34.376 0.236 RESID 37 (V): H 8.494 8.494 8.790 -0.296 RESID 38 (R): N 124.534 124.534 124.619 -0.085 RESID 38 (R): HA 4.926 4.926 5.154 -0.228 RESID 38 (R): C 174.239 174.239 173.565 0.674 RESID 38 (R): CA 55.092 55.092 54.051 1.041 RESID 38 (R): CB 34.190 34.190 33.741 0.449 RESID 38 (R): H 8.652 8.652 9.108 -0.456 RESID 39 (V): N 121.231 121.231 121.841 -0.610 RESID 39 (V): HA 4.798 4.798 4.572 0.226 RESID 39 (V): C 173.357 173.357 174.133 -0.776 RESID 39 (V): CA 60.638 60.638 60.626 0.012 RESID 39 (V): CB 34.294 34.294 32.819 1.475 RESID 39 (V): H 7.934 7.934 8.265 -0.331 RESID 40 (Y): N 122.262 122.262 127.053 -4.791 RESID 40 (Y): HA 5.154 5.154 5.168 -0.014 RESID 40 (Y): C 175.124 175.124 174.974 0.150 RESID 40 (Y): CA 55.540 55.540 56.397 -0.857 RESID 40 (Y): CB 42.223 42.223 38.779 3.444 RESID 40 (Y): H 9.343 9.343 8.750 0.593 RESID 41 (N): N 121.684 121.684 123.964 -2.280 RESID 41 (N): HA 5.032 5.032 5.139 -0.107 RESID 41 (N): C 176.301 176.301 174.559 1.742 RESID 41 (N): CA 52.635 52.635 52.532 0.103 RESID 41 (N): CB 39.836 39.836 40.538 -0.702 RESID 41 (N): H 9.287 9.287 8.515 0.772 RESID 42 (I): N 119.462 119.462 126.426 -6.964 RESID 42 (I): HA 5.450 5.450 4.278 1.172 RESID 42 (I): C 176.450 176.450 174.823 1.627 RESID 42 (I): CA 60.513 60.513 61.439 -0.926 RESID 42 (I): CB 38.597 38.597 39.616 -1.019 RESID 42 (I): H 8.541 8.541 8.470 0.071 RESID 43 (S): N 118.212 118.212 115.071 3.141 RESID 43 (S): HA 4.729 4.729 4.652 0.077 RESID 43 (S): CA 58.598 58.598 57.707 0.891 RESID 43 (S): CB 66.262 66.262 66.172 0.090 RESID 43 (S): H 8.142 8.142 7.715 0.427 RESID 44 (G): C 174.414 174.414 174.159 0.255 RESID 44 (G): CA 45.379 45.379 45.092 0.287 RESID 45 (T): N 116.371 116.371 114.048 2.323 RESID 45 (T): HA 4.384 4.384 4.581 -0.197 RESID 45 (T): CA 61.814 61.814 62.600 -0.786 RESID 45 (T): CB 69.787 69.787 68.610 1.177 RESID 45 (T): H 8.298 8.298 7.998 0.300 RESID 47 (G): C 175.691 175.691 175.492 0.199 RESID 47 (G): CA 46.191 46.191 45.885 0.306 RESID 48 (A): N 121.957 121.957 124.748 -2.791 RESID 48 (A): HA 4.029 4.029 4.093 -0.064 RESID 48 (A): CA 55.402 55.402 54.459 0.943 RESID 48 (A): CB 18.492 18.492 18.471 0.021 RESID 48 (A): H 7.511 7.511 8.194 -0.683 RESID 49 (A): HA 3.984 3.984 3.969 0.015 RESID 49 (A): C 178.073 178.073 178.937 -0.864 RESID 49 (A): CA 54.861 54.861 54.887 -0.026 RESID 49 (A): CB 18.689 18.689 18.463 0.226 RESID 50 (A): N 122.654 122.654 119.738 2.916 RESID 50 (A): HA 3.989 3.989 4.027 -0.038 RESID 50 (A): C 179.642 179.642 179.209 0.433 RESID 50 (A): CA 55.851 55.851 54.681 1.171 RESID 50 (A): CB 17.788 17.788 18.094 -0.306 RESID 50 (A): H 7.965 7.965 7.975 -0.010 RESID 51 (R): N 116.659 116.659 118.650 -1.991 RESID 51 (R): HA 4.191 4.191 4.110 0.081 RESID 51 (R): C 179.931 179.931 178.263 1.668 RESID 51 (R): CA 59.512 59.512 58.932 0.580 RESID 51 (R): CB 30.463 30.463 30.057 0.406 RESID 51 (R): H 7.982 7.982 8.134 -0.152 RESID 52 (T): N 117.745 117.745 111.000 6.745 RESID 52 (T): HA 4.162 4.162 4.186 -0.024 RESID 52 (T): C 175.626 175.626 175.352 0.274 RESID 52 (T): CA 68.565 68.565 64.810 3.755 RESID 52 (T): CB 70.787 70.787 68.675 2.112 RESID 52 (T): H 7.661 7.661 7.828 -0.167 RESID 53 (A): N 123.939 123.939 125.008 -1.069 RESID 53 (A): HA 3.886 3.886 4.046 -0.160 RESID 53 (A): C 179.013 179.013 179.282 -0.269 RESID 53 (A): CA 56.197 56.197 54.425 1.772 RESID 53 (A): CB 18.717 18.717 18.915 -0.198 RESID 53 (A): H 8.805 8.805 7.178 1.627 RESID 54 (D): N 118.351 118.351 119.198 -0.847 RESID 54 (D): HA 4.432 4.432 4.310 0.122 RESID 54 (D): C 179.376 179.376 178.334 1.042 RESID 54 (D): CA 58.007 58.007 57.792 0.215 RESID 54 (D): CB 40.242 40.242 40.400 -0.158 RESID 54 (D): H 8.327 8.327 8.262 0.065 RESID 55 (R): N 121.120 121.120 119.894 1.226 RESID 55 (R): HA 4.175 4.175 4.069 0.106 RESID 55 (R): C 179.550 179.550 178.765 0.785 RESID 55 (R): CA 59.285 59.285 59.045 0.240 RESID 55 (R): CB 30.320 30.320 30.183 0.137 RESID 55 (R): H 7.723 7.723 7.457 0.266 RESID 56 (L): N 118.659 118.659 118.207 0.452 RESID 56 (L): HA 4.332 4.332 4.181 0.151 RESID 56 (L): C 179.305 179.305 178.699 0.606 RESID 56 (L): CA 57.437 57.437 57.826 -0.389 RESID 56 (L): CB 41.287 41.287 41.672 -0.385 RESID 56 (L): H 8.215 8.215 7.827 0.388 RESID 57 (K): N 122.713 122.713 120.135 2.578 RESID 57 (K): HA 4.513 4.513 4.216 0.297 RESID 57 (K): C 181.436 181.436 178.672 2.764 RESID 57 (K): CA 60.004 60.004 58.521 1.483 RESID 57 (K): CB 32.437 32.437 31.342 1.095 RESID 57 (K): H 8.914 8.914 7.507 1.407 RESID 58 (A): N 122.423 122.423 121.369 1.054 RESID 58 (A): HA 4.210 4.210 4.252 -0.042 RESID 58 (A): C 178.516 178.516 179.136 -0.620 RESID 58 (A): CA 55.069 55.069 54.310 0.759 RESID 58 (A): CB 17.909 17.909 18.067 -0.158 RESID 58 (A): H 8.026 8.026 7.806 0.220 RESID 59 (A): N 118.347 118.347 119.799 -1.452 RESID 59 (A): HA 4.486 4.486 4.379 0.107 RESID 59 (A): C 176.797 176.797 178.004 -1.207 RESID 59 (A): CA 51.758 51.758 52.531 -0.773 RESID 59 (A): CB 19.369 19.369 19.819 -0.450 RESID 59 (A): H 7.413 7.413 7.762 -0.349 RESID 60 (G): N 104.918 104.918 105.155 -0.237 RESID 60 (G): C 174.741 174.741 173.594 1.147 RESID 60 (G): CA 45.236 45.236 44.596 0.640 RESID 60 (G): H 7.694 7.694 7.679 0.015 RESID 61 (F): N 118.862 118.862 119.977 -1.115 RESID 61 (F): HA 4.495 4.495 4.460 0.035 RESID 61 (F): C 175.204 175.204 176.857 -1.653 RESID 61 (F): CA 58.483 58.483 58.890 -0.407 RESID 61 (F): CB 39.163 39.163 39.494 -0.331 RESID 61 (F): H 7.879 7.879 8.100 -0.221 RESID 62 (T): N 121.319 121.319 117.827 3.492 RESID 62 (T): HA 4.303 4.303 4.198 0.105 RESID 62 (T): C 173.073 173.073 174.614 -1.541 RESID 62 (T): CA 69.389 69.389 65.893 3.496 RESID 62 (T): CB 62.478 62.478 69.283 -6.805 RESID 62 (T): H 9.493 9.493 8.444 1.049 RESID 63 (V): N 128.406 128.406 116.601 11.805 RESID 63 (V): HA 4.660 4.660 4.613 0.047 RESID 63 (V): C 177.267 177.267 174.234 3.033 RESID 63 (V): CA 60.099 60.099 60.631 -0.532 RESID 63 (V): CB 32.572 32.572 34.516 -1.944 RESID 63 (V): H 8.293 8.293 7.452 0.841 RESID 64 (T): N 118.495 118.495 114.970 3.525 RESID 64 (T): HA 4.350 4.350 4.844 -0.494 RESID 64 (T): CA 62.182 62.182 60.513 1.669 RESID 64 (T): CB 69.143 69.143 70.006 -0.863 RESID 64 (T): H 8.770 8.770 8.396 0.374 RESID 65 (D): HA 4.301 4.301 4.800 -0.499 RESID 65 (D): C 173.778 173.778 174.362 -0.584 RESID 65 (D): CA 54.287 54.287 53.041 1.246 RESID 65 (D): CB 44.018 44.018 43.825 0.193 RESID 66 (V): N 121.705 121.705 121.376 0.329 RESID 66 (V): HA 4.863 4.863 4.924 -0.061 RESID 66 (V): C 176.234 176.234 174.581 1.653 RESID 66 (V): CA 60.597 60.597 59.896 0.701 RESID 66 (V): CB 34.120 34.120 34.907 -0.787 RESID 66 (V): H 7.849 7.849 8.226 -0.377 RESID 67 (G): N 112.050 112.050 114.415 -2.365 RESID 67 (G): CA 45.618 45.618 45.166 0.452 RESID 67 (G): H 8.151 8.151 8.581 -0.430 RESID 68 (N): C 173.771 173.771 174.289 -0.518 RESID 68 (N): CA 53.062 53.062 52.039 1.023 RESID 68 (N): CB 39.832 39.832 38.361 1.471 RESID 69 (L): N 121.003 121.003 124.129 -3.126 RESID 69 (L): HA 4.537 4.537 4.622 -0.085 RESID 69 (L): C 174.751 174.751 175.038 -0.287 RESID 69 (L): CA 53.925 53.925 54.698 -0.773 RESID 69 (L): CB 47.313 47.313 45.901 1.412 RESID 69 (L): H 8.276 8.276 8.308 -0.032 RESID 70 (S): N 116.269 116.269 120.386 -4.117 RESID 70 (S): C 173.777 173.777 173.838 -0.061 RESID 70 (S): CA 56.923 56.923 58.421 -1.498 RESID 70 (S): CB 63.219 63.219 62.874 0.345 RESID 70 (S): H 8.122 8.122 8.526 -0.404 RESID 71 (L): N 127.999 127.999 127.978 0.021 RESID 71 (L): HA 4.756 4.756 4.554 0.202 RESID 71 (L): CA 52.165 52.165 53.033 -0.868 RESID 71 (L): CB 44.179 44.179 40.890 3.289 RESID 71 (L): H 8.293 8.293 8.125 0.168 RESID 72 (P): HA 4.360 4.360 4.446 -0.086 RESID 72 (P): C 176.922 176.922 176.254 0.668 RESID 72 (P): CA 64.244 64.244 63.915 0.329 RESID 72 (P): CB 32.466 32.466 32.012 0.454 RESID 73 (D): N 115.106 115.106 114.983 0.123 RESID 73 (D): HA 4.558 4.558 4.523 0.035 RESID 73 (D): C 175.809 175.809 175.547 0.262 RESID 73 (D): CA 55.145 55.145 53.807 1.338 RESID 73 (D): CB 40.778 40.778 41.013 -0.235 RESID 73 (D): H 8.431 8.431 8.118 0.313 RESID 74 (V): N 122.218 122.218 121.521 0.697 RESID 74 (V): HA 3.966 3.966 4.063 -0.097 RESID 74 (V): C 175.339 175.339 175.093 0.246 RESID 74 (V): CA 63.871 63.871 63.185 0.686 RESID 74 (V): CB 32.075 32.075 31.527 0.548 RESID 74 (V): H 7.468 7.468 7.472 -0.004 RESID 75 (A): N 128.630 128.630 129.859 -1.229 RESID 75 (A): HA 4.425 4.425 4.522 -0.097 RESID 75 (A): C 176.404 176.404 175.951 0.453 RESID 75 (A): CA 52.427 52.427 52.415 0.012 RESID 75 (A): CB 20.471 20.471 20.155 0.316 RESID 75 (A): H 8.581 8.581 8.804 -0.223 RESID 76 (A): N 120.481 120.481 121.166 -0.685 RESID 76 (A): HA 4.657 4.657 4.400 0.257 RESID 76 (A): C 175.925 175.925 176.019 -0.094 RESID 76 (A): CA 50.995 50.995 52.099 -1.104 RESID 76 (A): CB 22.365 22.365 20.557 1.808 RESID 76 (A): H 7.438 7.438 7.446 -0.008 RESID 77 (T): N 121.464 121.464 118.086 3.378 RESID 77 (T): HA 4.734 4.734 4.672 0.062 RESID 77 (T): C 174.143 174.143 174.068 0.075 RESID 77 (T): CA 63.914 63.914 62.190 1.724 RESID 77 (T): CB 70.070 70.070 68.772 1.298 RESID 77 (T): H 8.390 8.390 8.431 -0.041 RESID 78 (T): N 123.538 123.538 123.777 -0.239 RESID 78 (T): HA 4.644 4.644 4.953 -0.309 RESID 78 (T): C 181.684 181.684 172.524 9.160 RESID 78 (T): CA 62.511 62.511 61.025 1.486 RESID 78 (T): CB 72.846 72.846 72.991 -0.145 RESID 78 (T): H 8.355 8.355 8.294 0.061 RESID 79 (V): N 126.455 126.455 121.860 4.595 RESID 79 (V): HA 4.596 4.596 4.065 0.531 RESID 79 (V): C 173.702 173.702 173.648 0.054 RESID 79 (V): CA 60.385 60.385 61.437 -1.052 RESID 79 (V): CB 33.089 33.089 32.356 0.733 RESID 79 (V): H 8.685 8.685 8.320 0.365 RESID 80 (Y): N 123.574 123.574 127.418 -3.844 RESID 80 (Y): HA 6.400 6.400 5.373 1.027 RESID 80 (Y): C 176.410 176.410 175.563 0.847 RESID 80 (Y): CA 56.608 56.608 55.368 1.240 RESID 80 (Y): CB 42.567 42.567 39.236 3.330 RESID 80 (Y): H 9.702 9.702 8.542 1.160 RESID 81 (Y): N 117.754 117.754 121.482 -3.728 RESID 81 (Y): HA 5.474 5.474 5.335 0.139 RESID 81 (Y): C 173.237 173.237 174.642 -1.405 RESID 81 (Y): CA 55.498 55.498 54.908 0.590 RESID 81 (Y): CB 42.249 42.249 40.109 2.140 RESID 81 (Y): H 8.221 8.221 8.268 -0.047 RESID 82 (T): N 111.056 111.056 115.498 -4.442 RESID 82 (T): HA 4.724 4.724 4.526 0.198 RESID 82 (T): C 174.521 174.521 176.192 -1.671 RESID 82 (T): CA 60.896 60.896 62.749 -1.853 RESID 82 (T): CB 71.506 71.506 69.671 1.835 RESID 82 (T): H 8.245 8.245 9.101 -0.856 RESID 83 (E): N 117.058 117.058 124.702 -7.644 RESID 83 (E): HA 4.477 4.477 4.545 -0.068 RESID 83 (E): C 176.152 176.152 176.323 -0.171 RESID 83 (E): CA 57.179 57.179 54.353 2.826 RESID 83 (E): CB 28.714 28.714 27.972 0.742 RESID 83 (E): H 8.772 8.772 8.201 0.571 RESID 84 (V): N 123.039 123.039 118.969 4.070 RESID 84 (V): HA 3.894 3.894 3.591 0.303 RESID 84 (V): C 177.170 177.170 177.150 0.020 RESID 84 (V): CA 63.678 63.678 63.900 -0.222 RESID 84 (V): CB 32.474 32.474 32.259 0.215 RESID 84 (V): H 7.818 7.818 7.351 0.467 RESID 85 (E): N 129.351 129.351 122.099 7.252 RESID 85 (E): HA 3.892 3.892 4.016 -0.124 RESID 85 (E): CA 59.005 59.005 58.504 0.501 RESID 85 (E): CB 29.523 29.523 28.348 1.175 RESID 85 (E): H 8.796 8.796 8.997 -0.201 RESID 86 (G): C 176.321 176.321 175.670 0.651 RESID 86 (G): CA 45.876 45.876 45.856 0.020 RESID 87 (E): N 121.773 121.773 121.426 0.347 RESID 87 (E): HA 3.948 3.948 4.239 -0.291 RESID 87 (E): C 178.276 178.276 177.777 0.499 RESID 87 (E): CA 61.762 61.762 58.286 3.476 RESID 87 (E): CB 30.096 30.096 29.957 0.139 RESID 87 (E): H 8.133 8.133 7.993 0.140 RESID 88 (R): N 121.466 121.466 118.536 2.930 RESID 88 (R): HA 3.362 3.362 3.529 -0.167 RESID 88 (R): C 177.229 177.229 177.831 -0.602 RESID 88 (R): CA 59.493 59.493 58.429 1.064 RESID 88 (R): CB 29.059 29.059 28.335 0.724 RESID 88 (R): H 9.132 9.132 8.450 0.682 RESID 89 (A): N 119.527 119.527 121.098 -1.571 RESID 89 (A): HA 4.183 4.183 4.201 -0.018 RESID 89 (A): C 181.949 181.949 179.233 2.716 RESID 89 (A): CA 55.282 55.282 55.034 0.248 RESID 89 (A): CB 18.128 18.128 18.142 -0.014 RESID 89 (A): H 8.388 8.388 7.684 0.704 RESID 90 (T): N 115.279 115.279 113.613 1.666 RESID 90 (T): HA 4.146 4.146 4.115 0.031 RESID 90 (T): C 175.118 175.118 176.407 -1.289 RESID 90 (T): CA 66.607 66.607 64.696 1.911 RESID 90 (T): CB 68.971 68.971 68.567 0.404 RESID 90 (T): H 7.640 7.640 7.494 0.146 RESID 91 (A): N 124.784 124.784 123.711 1.073 RESID 91 (A): HA 3.769 3.769 3.972 -0.203 RESID 91 (A): C 178.546 178.546 178.734 -0.188 RESID 91 (A): CA 55.552 55.552 55.595 -0.043 RESID 91 (A): CB 19.253 19.253 18.533 0.720 RESID 91 (A): H 9.095 9.095 8.097 0.998 RESID 92 (D): N 118.310 118.310 119.368 -1.058 RESID 92 (D): HA 4.417 4.417 4.299 0.118 RESID 92 (D): C 179.053 179.053 178.155 0.898 RESID 92 (D): CA 57.642 57.642 57.589 0.053 RESID 92 (D): CB 40.429 40.429 40.742 -0.313 RESID 92 (D): H 8.898 8.898 7.838 1.060 RESID 93 (A): N 122.980 122.980 121.496 1.484 RESID 93 (A): HA 4.274 4.274 4.069 0.205 RESID 93 (A): C 180.933 180.933 180.342 0.591 RESID 93 (A): CA 55.575 55.575 55.041 0.534 RESID 93 (A): CB 18.176 18.176 18.365 -0.189 RESID 93 (A): H 7.424 7.424 7.630 -0.206 RESID 94 (V): N 123.968 123.968 120.071 3.897 RESID 94 (V): HA 2.944 2.944 3.662 -0.718 RESID 94 (V): C 178.269 178.269 178.109 0.160 RESID 94 (V): CA 66.399 66.399 66.454 -0.055 RESID 94 (V): CB 30.703 30.703 31.668 -0.965 RESID 94 (V): H 8.808 8.808 7.435 1.373 RESID 95 (G): N 108.282 108.282 106.162 2.120 RESID 95 (G): C 176.440 176.440 175.936 0.504 RESID 95 (G): CA 47.919 47.919 46.880 1.039 RESID 95 (G): H 9.355 9.355 8.186 1.169 RESID 96 (R): N 120.852 120.852 121.005 -0.153 RESID 96 (R): HA 4.203 4.203 4.163 0.040 RESID 96 (R): C 179.101 179.101 178.348 0.753 RESID 96 (R): CA 59.210 59.210 58.845 0.365 RESID 96 (R): CB 30.534 30.534 29.765 0.769 RESID 96 (R): H 8.112 8.112 8.059 0.053 RESID 97 (T): N 117.170 117.170 114.853 2.317 RESID 97 (T): HA 3.986 3.986 4.078 -0.092 RESID 97 (T): C 175.451 175.451 176.493 -1.042 RESID 97 (T): CA 66.867 66.867 65.620 1.247 RESID 97 (T): CB 68.205 68.205 69.037 -0.832 RESID 97 (T): H 7.854 7.854 7.508 0.346 RESID 98 (L): N 115.294 115.294 116.436 -1.142 RESID 98 (L): HA 4.305 4.305 4.448 -0.143 RESID 98 (L): C 177.537 177.537 177.223 0.314 RESID 98 (L): CA 54.583 54.583 55.031 -0.448 RESID 98 (L): CB 43.373 43.373 42.084 1.290 RESID 98 (L): H 7.855 7.855 7.382 0.473 RESID 99 (G): N 111.931 111.931 107.499 4.432 RESID 99 (G): C 173.997 173.997 173.513 0.484 RESID 99 (G): CA 46.993 46.993 45.008 1.985 RESID 99 (G): H 8.101 8.101 7.854 0.247 RESID 100 (A): N 121.739 121.739 123.217 -1.478 RESID 100 (A): HA 4.737 4.737 4.646 0.091 RESID 100 (A): C 175.351 175.351 175.280 0.071 RESID 100 (A): CA 50.406 50.406 50.947 -0.541 RESID 100 (A): CB 23.959 23.959 21.945 2.014 RESID 100 (A): H 8.033 8.033 7.982 0.051 RESID 101 (A): N 122.895 122.895 123.729 -0.834 RESID 101 (A): HA 4.209 4.209 4.603 -0.394 RESID 101 (A): C 175.179 175.179 176.740 -1.561 RESID 101 (A): CA 52.737 52.737 51.102 1.635 RESID 101 (A): CB 19.814 19.814 19.850 -0.036 RESID 101 (A): H 7.782 7.782 8.465 -0.683 RESID 102 (V): N 120.035 120.035 118.061 1.974 RESID 102 (V): HA 5.054 5.054 4.640 0.414 RESID 102 (V): C 176.587 176.587 175.156 1.431 RESID 102 (V): CA 60.988 60.988 60.100 0.888 RESID 102 (V): CB 33.725 33.725 33.603 0.122 RESID 102 (V): H 7.872 7.872 8.054 -0.182 RESID 103 (E): N 126.469 126.469 123.876 2.593 RESID 103 (E): HA 4.879 4.879 4.448 0.431 RESID 103 (E): C 174.343 174.343 173.796 0.547 RESID 103 (E): CA 54.351 54.351 54.872 -0.521 RESID 103 (E): CB 35.595 35.595 33.624 1.971 RESID 103 (E): H 9.215 9.215 8.473 0.742 RESID 104 (L): N 123.109 123.109 121.859 1.250 RESID 104 (L): HA 3.591 3.591 4.900 -1.309 RESID 104 (L): C 178.379 178.379 178.013 0.366 RESID 104 (L): CA 54.920 54.920 55.577 -0.657 RESID 104 (L): CB 42.910 42.910 43.300 -0.390 RESID 104 (L): H 8.273 8.273 8.671 -0.398 RESID 105 (R): N 119.790 119.790 123.224 -3.434 RESID 105 (R): HA 4.261 4.261 4.157 0.104 RESID 105 (R): C 177.043 177.043 176.522 0.521 RESID 105 (R): CA 59.310 59.310 55.776 3.534 RESID 105 (R): CB 32.077 32.077 27.797 4.280 RESID 105 (R): H 8.300 8.300 8.611 -0.311 RESID 106 (L): N 122.431 122.431 121.405 1.026 RESID 106 (L): HA 4.398 4.398 4.106 0.292 RESID 106 (L): CA 54.701 54.701 58.862 -4.162 RESID 106 (L): CB 42.469 42.469 38.836 3.633 RESID 106 (L): H 8.026 8.026 7.821 0.205 RESID 107 (P): HA 4.239 4.239 4.339 -0.100 RESID 107 (P): C 179.627 179.627 178.029 1.598 RESID 107 (P): CA 65.898 65.898 63.766 2.132 RESID 107 (P): CB 31.519 31.519 31.260 0.259 RESID 108 (E): N 116.744 116.744 120.720 -3.976 RESID 108 (E): HA 4.098 4.098 3.897 0.201 RESID 108 (E): C 176.957 176.957 177.388 -0.431 RESID 108 (E): CA 59.584 59.584 59.180 0.404 RESID 108 (E): CB 29.157 29.157 28.819 0.338 RESID 108 (E): H 9.605 9.605 7.898 1.707 RESID 109 (L): N 116.575 116.575 119.591 -3.016 RESID 109 (L): HA 4.530 4.530 4.160 0.370 RESID 109 (L): C 177.894 177.894 177.906 -0.012 RESID 109 (L): CA 53.489 53.489 56.640 -3.151 RESID 109 (L): CB 42.241 42.241 41.865 0.376 RESID 109 (L): H 7.630 7.630 7.716 -0.086 RESID 110 (S): N 117.031 117.031 114.902 2.129 RESID 110 (S): HA 3.943 3.943 4.162 -0.219 RESID 110 (S): C 174.273 174.273 175.377 -1.104 RESID 110 (S): CA 59.543 59.543 61.068 -1.525 RESID 110 (S): CB 63.609 63.609 63.361 0.248 RESID 110 (S): H 7.757 7.757 7.750 0.007 RESID 111 (D): N 117.804 117.804 119.525 -1.721 RESID 111 (D): HA 4.582 4.582 4.662 -0.080 RESID 111 (D): C 176.760 176.760 175.710 1.050 RESID 111 (D): CA 53.976 53.976 54.137 -0.161 RESID 111 (D): CB 40.183 40.183 42.335 -2.152 RESID 111 (D): H 8.315 8.315 7.699 0.616 RESID 112 (Q): N 119.300 119.300 119.044 0.256 RESID 112 (Q): HA 4.300 4.300 4.368 -0.068 RESID 112 (Q): CA 55.014 55.014 56.042 -1.028 RESID 112 (Q): CB 26.568 26.568 27.254 -0.686 RESID 112 (Q): H 7.212 7.212 8.110 -0.898 RESID 114 (P): HA 4.527 4.527 4.412 0.115 RESID 114 (P): C 175.464 175.464 176.996 -1.532 RESID 114 (P): CA 64.069 64.069 63.032 1.037 RESID 114 (P): CB 32.447 32.447 32.487 -0.040 RESID 115 (G): N 113.817 113.817 109.232 4.585 RESID 115 (G): C 173.552 173.552 173.973 -0.421 RESID 115 (G): CA 43.953 43.953 44.663 -0.710 RESID 115 (G): H 8.443 8.443 8.124 0.319 RESID 116 (V): N 122.049 122.049 123.138 -1.089 RESID 116 (V): HA 4.131 4.131 4.097 0.034 RESID 116 (V): C 174.533 174.533 176.304 -1.771 RESID 116 (V): CA 63.916 63.916 65.041 -1.125 RESID 116 (V): CB 32.342 32.342 31.086 1.256 RESID 116 (V): H 8.957 8.957 8.114 0.843 RESID 117 (I): N 126.102 126.102 124.288 1.814 RESID 117 (I): HA 4.939 4.939 5.207 -0.268 RESID 117 (I): C 174.181 174.181 174.612 -0.431 RESID 117 (I): CA 60.069 60.069 59.305 0.764 RESID 117 (I): CB 42.368 42.368 39.563 2.805 RESID 117 (I): H 7.863 7.863 8.715 -0.852 RESID 118 (V): N 127.665 127.665 128.579 -0.914 RESID 118 (V): HA 4.924 4.924 4.692 0.232 RESID 118 (V): C 175.224 175.224 174.785 0.439 RESID 118 (V): CA 60.580 60.580 59.812 0.768 RESID 118 (V): CB 33.945 33.945 33.593 0.352 RESID 118 (V): H 9.348 9.348 8.458 0.890 RESID 119 (V): N 121.828 121.828 127.761 -5.933 RESID 119 (V): HA 5.563 5.563 5.256 0.307 RESID 119 (V): C 174.425 174.425 174.711 -0.286 RESID 119 (V): CA 58.691 58.691 60.144 -1.453 RESID 119 (V): CB 32.886 32.886 32.572 0.314 RESID 119 (V): H 9.096 9.096 8.552 0.544 RESID 120 (V): N 120.260 120.260 128.076 -7.816 RESID 120 (V): HA 4.818 4.818 4.437 0.381 RESID 120 (V): C 175.649 175.649 175.280 0.369 RESID 120 (V): CA 60.631 60.631 60.644 -0.013 RESID 120 (V): CB 34.550 34.550 33.706 0.844 RESID 120 (V): H 8.809 8.809 8.764 0.045 RESID 121 (T): N 114.564 114.564 117.728 -3.164 RESID 121 (T): HA 4.428 4.428 4.848 -0.420 RESID 121 (T): C 173.833 173.833 174.788 -0.955 RESID 121 (T): CA 60.834 60.834 60.233 0.602 RESID 121 (T): CB 69.413 69.413 70.368 -0.954 RESID 121 (T): H 7.859 7.859 8.418 -0.559 N HA C CA CB H RESID 7 (E): 1.414 0.588 -0.415 -1.427 0.545 -0.196 RESID 8 (D): 4.288 0.027 0.110 0.159 -0.849 0.098 RESID 9 (D): 3.670 0.041 ----- 0.076 -1.348 0.264 RESID 11 (S): ----- ----- 0.751 1.159 0.044 ----- RESID 12 (A): 0.713 -0.242 1.552 1.422 -0.857 -0.099 RESID 13 (I): 0.346 -0.309 ----- 0.279 -0.527 -0.284 RESID 14 (S): 4.913 ----- ----- ----- ----- 0.153 RESID 21 (A): ----- -0.373 1.470 -0.067 -0.755 ----- RESID 22 (A): 1.248 -0.439 ----- -0.333 -0.847 -0.614 RESID 28 (V): ----- -0.407 0.389 0.512 -0.022 ----- RESID 29 (K): 1.212 -0.021 ----- 0.156 0.242 -0.101 RESID 30 (P): ----- 0.070 -0.020 -0.042 -0.057 ----- RESID 31 (A): 0.356 0.110 -0.876 0.630 -0.179 0.234 RESID 32 (A): 0.474 0.288 ----- -0.328 -0.362 0.003 RESID 33 (P): ----- -0.124 0.977 0.311 -0.635 ----- RESID 34 (R): 0.159 0.147 0.760 -0.027 0.568 0.011 RESID 35 (A): 3.287 0.075 0.271 0.677 -0.988 -0.116 RESID 36 (E): -1.303 0.045 -0.518 0.298 1.730 -0.374 RESID 37 (V): -5.533 0.405 -0.371 -0.542 0.236 -0.296 RESID 38 (R): -0.085 -0.228 0.674 1.041 0.449 -0.456 RESID 39 (V): -0.610 0.226 -0.776 0.012 1.475 -0.331 RESID 40 (Y): -4.791 -0.014 0.150 -0.857 3.444 0.593 RESID 41 (N): -2.280 -0.107 1.742 0.103 -0.702 0.772 RESID 42 (I): -6.964 1.172 1.627 -0.926 -1.019 0.071 RESID 43 (S): 3.141 0.077 ----- 0.891 0.090 0.427 RESID 44 (G): ----- ----- 0.255 0.287 ----- ----- RESID 45 (T): 2.323 -0.197 ----- -0.786 1.177 0.300 RESID 47 (G): ----- ----- 0.199 0.306 ----- ----- RESID 48 (A): -2.791 -0.064 ----- 0.943 0.021 -0.683 RESID 49 (A): ----- 0.015 -0.864 -0.026 0.226 ----- RESID 50 (A): 2.916 -0.038 0.433 1.171 -0.306 -0.010 RESID 51 (R): -1.991 0.081 1.668 0.580 0.406 -0.152 RESID 52 (T): 6.745 -0.024 0.274 3.755 2.112 -0.167 RESID 53 (A): -1.069 -0.160 -0.269 1.772 -0.198 1.627 RESID 54 (D): -0.847 0.122 1.042 0.215 -0.158 0.065 RESID 55 (R): 1.226 0.106 0.785 0.240 0.137 0.266 RESID 56 (L): 0.452 0.151 0.606 -0.389 -0.385 0.388 RESID 57 (K): 2.578 0.297 2.764 1.483 1.095 1.407 RESID 58 (A): 1.054 -0.042 -0.620 0.759 -0.158 0.220 RESID 59 (A): -1.452 0.107 -1.207 -0.773 -0.450 -0.349 RESID 60 (G): -0.237 ----- 1.147 0.640 ----- 0.015 RESID 61 (F): -1.115 0.035 -1.653 -0.407 -0.331 -0.221 RESID 62 (T): 3.492 0.105 -1.541 3.496 -6.805 1.049 RESID 63 (V): 11.805 0.047 3.033 -0.532 -1.944 0.841 RESID 64 (T): 3.525 -0.494 ----- 1.669 -0.863 0.374 RESID 65 (D): ----- -0.499 -0.584 1.246 0.193 ----- RESID 66 (V): 0.329 -0.061 1.653 0.701 -0.787 -0.377 RESID 67 (G): -2.365 ----- ----- 0.452 ----- -0.430 RESID 68 (N): ----- ----- -0.518 1.023 1.471 ----- RESID 69 (L): -3.126 -0.085 -0.287 -0.773 1.412 -0.032 RESID 70 (S): -4.117 ----- -0.061 -1.498 0.345 -0.404 RESID 71 (L): 0.021 0.202 ----- -0.868 3.289 0.168 RESID 72 (P): ----- -0.086 0.668 0.329 0.454 ----- RESID 73 (D): 0.123 0.035 0.262 1.338 -0.235 0.313 RESID 74 (V): 0.697 -0.097 0.246 0.686 0.548 -0.004 RESID 75 (A): -1.229 -0.097 0.453 0.012 0.316 -0.223 RESID 76 (A): -0.685 0.257 -0.094 -1.104 1.808 -0.008 RESID 77 (T): 3.378 0.062 0.075 1.724 1.298 -0.041 RESID 78 (T): -0.239 -0.309 9.160 1.486 -0.145 0.061 RESID 79 (V): 4.595 0.531 0.054 -1.052 0.733 0.365 RESID 80 (Y): -3.844 1.027 0.847 1.240 3.330 1.160 RESID 81 (Y): -3.728 0.139 -1.405 0.590 2.140 -0.047 RESID 82 (T): -4.442 0.198 -1.671 -1.853 1.835 -0.856 RESID 83 (E): -7.644 -0.068 -0.171 2.826 0.742 0.571 RESID 84 (V): 4.070 0.303 0.020 -0.222 0.215 0.467 RESID 85 (E): 7.252 -0.124 ----- 0.501 1.175 -0.201 RESID 86 (G): ----- ----- 0.651 0.020 ----- ----- RESID 87 (E): 0.347 -0.291 0.499 3.476 0.139 0.140 RESID 88 (R): 2.930 -0.167 -0.602 1.064 0.724 0.682 RESID 89 (A): -1.571 -0.018 2.716 0.248 -0.014 0.704 RESID 90 (T): 1.666 0.031 -1.289 1.911 0.404 0.146 RESID 91 (A): 1.073 -0.203 -0.188 -0.043 0.720 0.998 RESID 92 (D): -1.058 0.118 0.898 0.053 -0.313 1.060 RESID 93 (A): 1.484 0.205 0.591 0.534 -0.189 -0.206 RESID 94 (V): 3.897 -0.718 0.160 -0.055 -0.965 1.373 RESID 95 (G): 2.120 ----- 0.504 1.039 ----- 1.169 RESID 96 (R): -0.153 0.040 0.753 0.365 0.769 0.053 RESID 97 (T): 2.317 -0.092 -1.042 1.247 -0.832 0.346 RESID 98 (L): -1.142 -0.143 0.314 -0.448 1.290 0.473 RESID 99 (G): 4.432 ----- 0.484 1.985 ----- 0.247 RESID 100 (A): -1.478 0.091 0.071 -0.541 2.014 0.051 RESID 101 (A): -0.834 -0.394 -1.561 1.635 -0.036 -0.683 RESID 102 (V): 1.974 0.414 1.431 0.888 0.122 -0.182 RESID 103 (E): 2.593 0.431 0.547 -0.521 1.971 0.742 RESID 104 (L): 1.250 -1.309 0.366 -0.657 -0.390 -0.398 RESID 105 (R): -3.434 0.104 0.521 3.534 4.280 -0.311 RESID 106 (L): 1.026 0.292 ----- -4.162 3.633 0.205 RESID 107 (P): ----- -0.100 1.598 2.132 0.259 ----- RESID 108 (E): -3.976 0.201 -0.431 0.404 0.338 1.707 RESID 109 (L): -3.016 0.370 -0.012 -3.151 0.376 -0.086 RESID 110 (S): 2.129 -0.219 -1.104 -1.525 0.248 0.007 RESID 111 (D): -1.721 -0.080 1.050 -0.161 -2.152 0.616 RESID 112 (Q): 0.256 -0.068 ----- -1.028 -0.686 -0.898 RESID 114 (P): ----- 0.115 -1.532 1.037 -0.040 ----- RESID 115 (G): 4.585 ----- -0.421 -0.710 ----- 0.319 RESID 116 (V): -1.089 0.034 -1.771 -1.125 1.256 0.843 RESID 117 (I): 1.814 -0.268 -0.431 0.764 2.805 -0.852 RESID 118 (V): -0.914 0.232 0.439 0.768 0.352 0.890 RESID 119 (V): -5.933 0.307 -0.286 -1.453 0.314 0.544 RESID 120 (V): -7.816 0.381 0.369 -0.013 0.844 0.045 RESID 121 (T): -3.164 -0.420 -0.955 0.602 -0.954 -0.559 DATA CS_STAT_INFO N RMS: 3.292 ppm Count: 87 Average Difference: -0.206 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 101 Average Difference: -0.035 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 87 Average Difference: -0.278 +/- 1.381 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 101 Average Difference: -0.325 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.426 ppm Count: 93 Average Difference: -0.318 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 87 Average Difference: -0.165 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 6 (S): C 174.665 174.665 174.835 -0.170 RESID 6 (S): CA 58.745 58.745 58.770 -0.025 RESID 6 (S): CB 63.870 63.870 62.862 1.008 RESID 7 (E): N 122.278 122.278 125.557 -3.279 RESID 7 (E): HA 4.728 4.728 4.397 0.331 RESID 7 (E): C 176.279 176.279 176.491 -0.212 RESID 7 (E): CA 56.894 56.894 56.495 0.399 RESID 7 (E): CB 30.209 30.209 29.867 0.341 RESID 7 (E): H 8.475 8.475 8.795 -0.320 RESID 8 (D): N 120.753 120.753 120.667 0.086 RESID 8 (D): HA 4.709 4.709 4.439 0.270 RESID 8 (D): C 176.070 176.070 175.778 0.292 RESID 8 (D): CA 54.366 54.366 55.598 -1.232 RESID 8 (D): CB 41.459 41.459 40.914 0.545 RESID 8 (D): H 8.206 8.206 7.836 0.370 RESID 9 (D): N 121.430 121.430 118.770 2.660 RESID 9 (D): HA 4.703 4.703 4.428 0.275 RESID 9 (D): CA 54.444 54.444 53.987 0.457 RESID 9 (D): CB 41.220 41.220 41.151 0.069 RESID 9 (D): H 8.256 8.256 8.290 -0.034 RESID 11 (S): C 174.517 174.517 173.242 1.275 RESID 11 (S): CA 59.364 59.364 58.331 1.033 RESID 11 (S): CB 63.989 63.989 64.368 -0.379 RESID 12 (A): N 125.500 125.500 126.213 -0.713 RESID 12 (A): HA 4.356 4.356 5.093 -0.737 RESID 12 (A): C 177.811 177.811 175.537 2.274 RESID 12 (A): CA 52.815 52.815 51.540 1.275 RESID 12 (A): CB 19.204 19.204 20.106 -0.902 RESID 12 (A): H 8.087 8.087 8.694 -0.607 RESID 13 (I): N 119.045 119.045 122.578 -3.533 RESID 13 (I): HA 4.193 4.193 4.307 -0.114 RESID 13 (I): CA 61.163 61.163 60.908 0.255 RESID 13 (I): CB 38.721 38.721 39.872 -1.151 RESID 13 (I): H 7.938 7.938 8.277 -0.339 RESID 14 (S): N 119.662 119.662 124.324 -4.662 RESID 14 (S): H 8.339 8.339 8.305 0.034 RESID 21 (A): HA 4.286 4.286 4.561 -0.275 RESID 21 (A): C 177.013 177.013 176.486 0.527 RESID 21 (A): CA 51.585 51.585 52.313 -0.728 RESID 21 (A): CB 19.339 19.339 19.381 -0.042 RESID 22 (A): N 124.579 124.579 126.885 -2.306 RESID 22 (A): HA 4.725 4.725 4.610 0.115 RESID 22 (A): CA 50.310 50.310 51.161 -0.851 RESID 22 (A): CB 18.232 18.232 19.268 -1.036 RESID 22 (A): H 8.182 8.182 8.414 -0.232 RESID 28 (V): HA 4.135 4.135 4.324 -0.189 RESID 28 (V): C 175.779 175.779 175.061 0.718 RESID 28 (V): CA 62.167 62.167 62.228 -0.061 RESID 28 (V): CB 32.681 32.681 32.673 0.008 RESID 29 (K): N 126.858 126.858 129.166 -2.308 RESID 29 (K): HA 4.712 4.712 4.711 0.001 RESID 29 (K): CA 54.135 54.135 53.865 0.270 RESID 29 (K): CB 32.646 32.646 32.518 0.128 RESID 29 (K): H 8.346 8.346 8.503 -0.157 RESID 30 (P): HA 4.402 4.402 4.522 -0.120 RESID 30 (P): C 176.435 176.435 176.012 0.423 RESID 30 (P): CA 62.776 62.776 62.932 -0.156 RESID 30 (P): CB 32.154 32.154 32.947 -0.793 RESID 31 (A): N 124.680 124.680 125.034 -0.354 RESID 31 (A): HA 4.347 4.347 4.944 -0.597 RESID 31 (A): C 176.860 176.860 176.571 0.289 RESID 31 (A): CA 52.316 52.316 51.873 0.443 RESID 31 (A): CB 19.398 19.398 20.093 -0.695 RESID 31 (A): H 8.324 8.324 8.636 -0.312 RESID 32 (A): N 125.011 125.011 122.507 2.504 RESID 32 (A): HA 4.736 4.736 4.487 0.249 RESID 32 (A): CA 50.487 50.487 50.870 -0.383 RESID 32 (A): CB 18.203 18.203 19.035 -0.832 RESID 32 (A): H 8.246 8.246 8.297 -0.051 RESID 33 (P): HA 4.466 4.466 4.608 -0.142 RESID 33 (P): C 176.834 176.834 176.197 0.637 RESID 33 (P): CA 62.825 62.825 62.867 -0.042 RESID 33 (P): CB 31.995 31.995 32.205 -0.210 RESID 34 (R): N 121.170 121.170 122.475 -1.305 RESID 34 (R): HA 4.386 4.386 4.293 0.093 RESID 34 (R): C 175.853 175.853 176.528 -0.675 RESID 34 (R): CA 55.912 55.912 56.633 -0.722 RESID 34 (R): CB 31.672 31.672 31.502 0.170 RESID 34 (R): H 8.349 8.349 8.418 -0.069 RESID 35 (A): N 124.878 124.878 120.447 4.431 RESID 35 (A): HA 4.612 4.612 4.566 0.046 RESID 35 (A): C 176.170 176.170 175.045 1.125 RESID 35 (A): CA 51.566 51.566 51.249 0.317 RESID 35 (A): CB 20.722 20.722 21.655 -0.933 RESID 35 (A): H 8.008 8.008 8.006 0.002 RESID 36 (E): N 119.776 119.776 120.676 -0.900 RESID 36 (E): HA 4.431 4.431 5.087 -0.656 RESID 36 (E): C 174.618 174.618 175.760 -1.142 RESID 36 (E): CA 56.472 56.472 56.035 0.437 RESID 36 (E): CB 31.124 31.124 29.658 1.466 RESID 36 (E): H 8.495 8.495 8.682 -0.187 RESID 37 (V): N 119.808 119.808 124.059 -4.251 RESID 37 (V): HA 4.902 4.902 4.755 0.147 RESID 37 (V): C 174.285 174.285 174.683 -0.398 RESID 37 (V): CA 60.639 60.639 60.658 -0.019 RESID 37 (V): CB 34.612 34.612 34.430 0.182 RESID 37 (V): H 8.494 8.494 8.792 -0.298 RESID 38 (R): N 124.534 124.534 125.067 -0.533 RESID 38 (R): HA 4.926 4.926 5.444 -0.518 RESID 38 (R): C 174.239 174.239 175.021 -0.782 RESID 38 (R): CA 55.092 55.092 54.384 0.708 RESID 38 (R): CB 34.190 34.190 33.175 1.015 RESID 38 (R): H 8.652 8.652 9.055 -0.403 RESID 39 (V): N 121.231 121.231 125.995 -4.764 RESID 39 (V): HA 4.798 4.798 4.767 0.031 RESID 39 (V): C 173.357 173.357 174.927 -1.570 RESID 39 (V): CA 60.638 60.638 61.389 -0.751 RESID 39 (V): CB 34.294 34.294 31.448 2.846 RESID 39 (V): H 7.934 7.934 8.775 -0.841 RESID 40 (Y): N 122.262 122.262 125.686 -3.424 RESID 40 (Y): HA 5.154 5.154 5.254 -0.100 RESID 40 (Y): C 175.124 175.124 173.780 1.344 RESID 40 (Y): CA 55.540 55.540 54.074 1.466 RESID 40 (Y): CB 42.223 42.223 41.158 1.065 RESID 40 (Y): H 9.343 9.343 8.771 0.572 RESID 41 (N): N 121.684 121.684 119.880 1.804 RESID 41 (N): HA 5.032 5.032 5.087 -0.055 RESID 41 (N): C 176.301 176.301 175.236 1.065 RESID 41 (N): CA 52.635 52.635 53.298 -0.663 RESID 41 (N): CB 39.836 39.836 39.720 0.116 RESID 41 (N): H 9.287 9.287 8.421 0.866 RESID 42 (I): N 119.462 119.462 123.930 -4.468 RESID 42 (I): HA 5.450 5.450 4.707 0.743 RESID 42 (I): C 176.450 176.450 176.394 0.056 RESID 42 (I): CA 60.513 60.513 61.600 -1.087 RESID 42 (I): CB 38.597 38.597 39.377 -0.780 RESID 42 (I): H 8.541 8.541 8.369 0.172 RESID 43 (S): N 118.212 118.212 113.183 5.029 RESID 43 (S): HA 4.729 4.729 4.525 0.204 RESID 43 (S): CA 58.598 58.598 59.023 -0.424 RESID 43 (S): CB 66.262 66.262 64.512 1.750 RESID 43 (S): H 8.142 8.142 7.580 0.562 RESID 44 (G): C 174.414 174.414 174.313 0.101 RESID 44 (G): CA 45.379 45.379 44.972 0.407 RESID 45 (T): N 116.371 116.371 119.676 -3.305 RESID 45 (T): HA 4.384 4.384 4.491 -0.107 RESID 45 (T): CA 61.814 61.814 60.508 1.306 RESID 45 (T): CB 69.787 69.787 67.951 1.836 RESID 45 (T): H 8.298 8.298 8.448 -0.150 RESID 47 (G): C 175.691 175.691 175.490 0.201 RESID 47 (G): CA 46.191 46.191 46.213 -0.022 RESID 48 (A): N 121.957 121.957 124.338 -2.381 RESID 48 (A): HA 4.029 4.029 4.117 -0.088 RESID 48 (A): CA 55.402 55.402 54.379 1.023 RESID 48 (A): CB 18.492 18.492 18.368 0.124 RESID 48 (A): H 7.511 7.511 8.225 -0.714 RESID 49 (A): HA 3.984 3.984 3.932 0.052 RESID 49 (A): C 178.073 178.073 179.078 -1.005 RESID 49 (A): CA 54.861 54.861 54.928 -0.067 RESID 49 (A): CB 18.689 18.689 18.390 0.299 RESID 50 (A): N 122.654 122.654 119.371 3.283 RESID 50 (A): HA 3.989 3.989 3.951 0.038 RESID 50 (A): C 179.642 179.642 179.285 0.357 RESID 50 (A): CA 55.851 55.851 54.467 1.384 RESID 50 (A): CB 17.788 17.788 18.087 -0.299 RESID 50 (A): H 7.965 7.965 8.177 -0.212 RESID 51 (R): N 116.659 116.659 118.098 -1.439 RESID 51 (R): HA 4.191 4.191 4.125 0.066 RESID 51 (R): C 179.931 179.931 178.325 1.606 RESID 51 (R): CA 59.512 59.512 58.718 0.794 RESID 51 (R): CB 30.463 30.463 29.989 0.474 RESID 51 (R): H 7.982 7.982 7.902 0.080 RESID 52 (T): N 117.745 117.745 113.145 4.600 RESID 52 (T): HA 4.162 4.162 4.082 0.080 RESID 52 (T): C 175.626 175.626 176.099 -0.473 RESID 52 (T): CA 68.565 68.565 65.643 2.922 RESID 52 (T): CB 70.787 70.787 68.229 2.558 RESID 52 (T): H 7.661 7.661 7.639 0.022 RESID 53 (A): N 123.939 123.939 123.270 0.669 RESID 53 (A): HA 3.886 3.886 3.936 -0.050 RESID 53 (A): C 179.013 179.013 178.609 0.404 RESID 53 (A): CA 56.197 56.197 54.659 1.538 RESID 53 (A): CB 18.717 18.717 18.320 0.397 RESID 53 (A): H 8.805 8.805 7.588 1.217 RESID 54 (D): N 118.351 118.351 117.937 0.414 RESID 54 (D): HA 4.432 4.432 4.317 0.115 RESID 54 (D): C 179.376 179.376 178.131 1.245 RESID 54 (D): CA 58.007 58.007 56.965 1.042 RESID 54 (D): CB 40.242 40.242 40.937 -0.695 RESID 54 (D): H 8.327 8.327 7.795 0.532 RESID 55 (R): N 121.120 121.120 119.048 2.072 RESID 55 (R): HA 4.175 4.175 4.112 0.063 RESID 55 (R): C 179.550 179.550 178.110 1.440 RESID 55 (R): CA 59.285 59.285 58.719 0.566 RESID 55 (R): CB 30.320 30.320 30.087 0.233 RESID 55 (R): H 7.723 7.723 7.297 0.426 RESID 56 (L): N 118.659 118.659 119.051 -0.392 RESID 56 (L): HA 4.332 4.332 4.050 0.282 RESID 56 (L): C 179.305 179.305 178.383 0.922 RESID 56 (L): CA 57.437 57.437 57.695 -0.258 RESID 56 (L): CB 41.287 41.287 41.710 -0.423 RESID 56 (L): H 8.215 8.215 7.525 0.690 RESID 57 (K): N 122.713 122.713 118.949 3.764 RESID 57 (K): HA 4.513 4.513 3.452 1.061 RESID 57 (K): C 181.436 181.436 177.739 3.697 RESID 57 (K): CA 60.004 60.004 58.708 1.296 RESID 57 (K): CB 32.437 32.437 31.554 0.883 RESID 57 (K): H 8.914 8.914 7.726 1.188 RESID 58 (A): N 122.423 122.423 121.059 1.364 RESID 58 (A): HA 4.210 4.210 4.363 -0.153 RESID 58 (A): C 178.516 178.516 178.417 0.099 RESID 58 (A): CA 55.069 55.069 53.516 1.553 RESID 58 (A): CB 17.909 17.909 18.574 -0.665 RESID 58 (A): H 8.026 8.026 7.416 0.610 RESID 59 (A): N 118.347 118.347 119.978 -1.631 RESID 59 (A): HA 4.486 4.486 4.428 0.058 RESID 59 (A): C 176.797 176.797 177.381 -0.584 RESID 59 (A): CA 51.758 51.758 52.256 -0.498 RESID 59 (A): CB 19.369 19.369 19.989 -0.620 RESID 59 (A): H 7.413 7.413 7.567 -0.154 RESID 60 (G): N 104.918 104.918 105.723 -0.805 RESID 60 (G): C 174.741 174.741 173.653 1.088 RESID 60 (G): CA 45.236 45.236 44.668 0.568 RESID 60 (G): H 7.694 7.694 7.930 -0.236 RESID 61 (F): N 118.862 118.862 118.676 0.186 RESID 61 (F): HA 4.495 4.495 4.671 -0.176 RESID 61 (F): C 175.204 175.204 175.189 0.015 RESID 61 (F): CA 58.483 58.483 55.831 2.652 RESID 61 (F): CB 39.163 39.163 38.847 0.316 RESID 61 (F): H 7.879 7.879 8.136 -0.257 RESID 62 (T): N 121.319 121.319 117.355 3.964 RESID 62 (T): HA 4.303 4.303 4.024 0.279 RESID 62 (T): C 173.073 173.073 173.777 -0.704 RESID 62 (T): CA 69.389 69.389 65.002 4.387 RESID 62 (T): CB 62.478 62.478 69.516 -7.038 RESID 62 (T): H 9.493 9.493 8.387 1.106 RESID 63 (V): N 128.406 128.406 119.897 8.509 RESID 63 (V): HA 4.660 4.660 4.560 0.100 RESID 63 (V): C 177.267 177.267 174.133 3.134 RESID 63 (V): CA 60.099 60.099 61.761 -1.661 RESID 63 (V): CB 32.572 32.572 35.819 -3.247 RESID 63 (V): H 8.293 8.293 7.497 0.796 RESID 64 (T): N 118.495 118.495 120.525 -2.030 RESID 64 (T): HA 4.350 4.350 5.670 -1.320 RESID 64 (T): CA 62.182 62.182 60.153 2.029 RESID 64 (T): CB 69.143 69.143 69.891 -0.748 RESID 64 (T): H 8.770 8.770 8.574 0.196 RESID 65 (D): HA 4.301 4.301 5.028 -0.727 RESID 65 (D): C 173.778 173.778 174.237 -0.459 RESID 65 (D): CA 54.287 54.287 53.199 1.089 RESID 65 (D): CB 44.018 44.018 44.226 -0.208 RESID 66 (V): N 121.705 121.705 119.359 2.346 RESID 66 (V): HA 4.863 4.863 5.512 -0.649 RESID 66 (V): C 176.234 176.234 175.124 1.110 RESID 66 (V): CA 60.597 60.597 59.733 0.864 RESID 66 (V): CB 34.120 34.120 35.516 -1.395 RESID 66 (V): H 7.849 7.849 8.400 -0.551 RESID 67 (G): N 112.050 112.050 111.920 0.130 RESID 67 (G): CA 45.618 45.618 45.773 -0.155 RESID 67 (G): H 8.151 8.151 8.640 -0.489 RESID 68 (N): C 173.771 173.771 173.740 0.031 RESID 68 (N): CA 53.062 53.062 53.080 -0.018 RESID 68 (N): CB 39.832 39.832 40.523 -0.691 RESID 69 (L): N 121.003 121.003 123.038 -2.035 RESID 69 (L): HA 4.537 4.537 4.743 -0.206 RESID 69 (L): C 174.751 174.751 175.700 -0.949 RESID 69 (L): CA 53.925 53.925 53.509 0.416 RESID 69 (L): CB 47.313 47.313 45.888 1.425 RESID 69 (L): H 8.276 8.276 8.686 -0.410 RESID 70 (S): N 116.269 116.269 116.767 -0.498 RESID 70 (S): C 173.777 173.777 173.627 0.150 RESID 70 (S): CA 56.923 56.923 57.366 -0.443 RESID 70 (S): CB 63.219 63.219 63.085 0.134 RESID 70 (S): H 8.122 8.122 8.502 -0.380 RESID 71 (L): N 127.999 127.999 126.784 1.215 RESID 71 (L): HA 4.756 4.756 4.860 -0.104 RESID 71 (L): CA 52.165 52.165 51.552 0.613 RESID 71 (L): CB 44.179 44.179 44.200 -0.021 RESID 71 (L): H 8.293 8.293 8.447 -0.154 RESID 72 (P): HA 4.360 4.360 4.480 -0.120 RESID 72 (P): C 176.922 176.922 176.781 0.141 RESID 72 (P): CA 64.244 64.244 64.041 0.203 RESID 72 (P): CB 32.466 32.466 31.884 0.582 RESID 73 (D): N 115.106 115.106 118.512 -3.406 RESID 73 (D): HA 4.558 4.558 4.593 -0.035 RESID 73 (D): C 175.809 175.809 175.849 -0.040 RESID 73 (D): CA 55.145 55.145 55.665 -0.520 RESID 73 (D): CB 40.778 40.778 40.950 -0.172 RESID 73 (D): H 8.431 8.431 8.379 0.052 RESID 74 (V): N 122.218 122.218 119.310 2.908 RESID 74 (V): HA 3.966 3.966 4.300 -0.334 RESID 74 (V): C 175.339 175.339 174.660 0.679 RESID 74 (V): CA 63.871 63.871 60.368 3.503 RESID 74 (V): CB 32.075 32.075 33.027 -0.952 RESID 74 (V): H 7.468 7.468 7.398 0.070 RESID 75 (A): N 128.630 128.630 129.597 -0.967 RESID 75 (A): HA 4.425 4.425 4.406 0.019 RESID 75 (A): C 176.404 176.404 176.475 -0.071 RESID 75 (A): CA 52.427 52.427 52.462 -0.035 RESID 75 (A): CB 20.471 20.471 19.658 0.813 RESID 75 (A): H 8.581 8.581 8.511 0.070 RESID 76 (A): N 120.481 120.481 121.564 -1.083 RESID 76 (A): HA 4.657 4.657 4.339 0.318 RESID 76 (A): C 175.925 175.925 177.454 -1.529 RESID 76 (A): CA 50.995 50.995 51.115 -0.120 RESID 76 (A): CB 22.365 22.365 19.686 2.679 RESID 76 (A): H 7.438 7.438 7.875 -0.437 RESID 77 (T): N 121.464 121.464 118.106 3.358 RESID 77 (T): HA 4.734 4.734 4.383 0.351 RESID 77 (T): C 174.143 174.143 173.823 0.320 RESID 77 (T): CA 63.914 63.914 62.976 0.938 RESID 77 (T): CB 70.070 70.070 68.627 1.443 RESID 77 (T): H 8.390 8.390 8.462 -0.072 RESID 78 (T): N 123.538 123.538 125.088 -1.550 RESID 78 (T): HA 4.644 4.644 5.040 -0.396 RESID 78 (T): C 181.684 181.684 173.029 8.655 RESID 78 (T): CA 62.511 62.511 61.287 1.224 RESID 78 (T): CB 72.846 72.846 71.972 0.873 RESID 78 (T): H 8.355 8.355 8.644 -0.289 RESID 79 (V): N 126.455 126.455 127.211 -0.756 RESID 79 (V): HA 4.596 4.596 4.225 0.371 RESID 79 (V): C 173.702 173.702 174.481 -0.779 RESID 79 (V): CA 60.385 60.385 61.194 -0.809 RESID 79 (V): CB 33.089 33.089 31.144 1.945 RESID 79 (V): H 8.685 8.685 8.683 0.002 RESID 80 (Y): N 123.574 123.574 130.647 -7.073 RESID 80 (Y): HA 6.400 6.400 5.191 1.209 RESID 80 (Y): C 176.410 176.410 174.032 2.378 RESID 80 (Y): CA 56.608 56.608 55.804 0.804 RESID 80 (Y): CB 42.567 42.567 40.882 1.685 RESID 80 (Y): H 9.702 9.702 8.675 1.027 RESID 81 (Y): N 117.754 117.754 121.300 -3.546 RESID 81 (Y): HA 5.474 5.474 4.324 1.150 RESID 81 (Y): C 173.237 173.237 172.830 0.407 RESID 81 (Y): CA 55.498 55.498 56.045 -0.548 RESID 81 (Y): CB 42.249 42.249 39.842 2.407 RESID 81 (Y): H 8.221 8.221 7.861 0.360 RESID 82 (T): N 111.056 111.056 113.951 -2.895 RESID 82 (T): HA 4.724 4.724 4.612 0.112 RESID 82 (T): C 174.521 174.521 173.337 1.184 RESID 82 (T): CA 60.896 60.896 60.098 0.798 RESID 82 (T): CB 71.506 71.506 71.827 -0.321 RESID 82 (T): H 8.245 8.245 7.995 0.250 RESID 83 (E): N 117.058 117.058 119.828 -2.770 RESID 83 (E): HA 4.477 4.477 4.329 0.148 RESID 83 (E): C 176.152 176.152 176.392 -0.240 RESID 83 (E): CA 57.179 57.179 56.294 0.885 RESID 83 (E): CB 28.714 28.714 28.892 -0.178 RESID 83 (E): H 8.772 8.772 8.693 0.079 RESID 84 (V): N 123.039 123.039 121.866 1.173 RESID 84 (V): HA 3.894 3.894 3.693 0.201 RESID 84 (V): C 177.170 177.170 176.197 0.973 RESID 84 (V): CA 63.678 63.678 64.355 -0.677 RESID 84 (V): CB 32.474 32.474 30.341 2.133 RESID 84 (V): H 7.818 7.818 7.734 0.084 RESID 85 (E): N 129.351 129.351 127.267 2.084 RESID 85 (E): HA 3.892 3.892 3.912 -0.020 RESID 85 (E): CA 59.005 59.005 58.521 0.484 RESID 85 (E): CB 29.523 29.523 28.802 0.721 RESID 85 (E): H 8.796 8.796 8.594 0.202 RESID 86 (G): C 176.321 176.321 174.668 1.653 RESID 86 (G): CA 45.876 45.876 44.984 0.892 RESID 87 (E): N 121.773 121.773 122.428 -0.655 RESID 87 (E): HA 3.948 3.948 3.958 -0.010 RESID 87 (E): C 178.276 178.276 177.858 0.418 RESID 87 (E): CA 61.762 61.762 59.874 1.888 RESID 87 (E): CB 30.096 30.096 29.750 0.346 RESID 87 (E): H 8.133 8.133 7.848 0.285 RESID 88 (R): N 121.466 121.466 118.636 2.830 RESID 88 (R): HA 3.362 3.362 3.087 0.275 RESID 88 (R): C 177.229 177.229 177.628 -0.399 RESID 88 (R): CA 59.493 59.493 59.175 0.318 RESID 88 (R): CB 29.059 29.059 28.969 0.090 RESID 88 (R): H 9.132 9.132 7.921 1.211 RESID 89 (A): N 119.527 119.527 121.167 -1.640 RESID 89 (A): HA 4.183 4.183 4.177 0.006 RESID 89 (A): C 181.949 181.949 179.019 2.930 RESID 89 (A): CA 55.282 55.282 54.062 1.220 RESID 89 (A): CB 18.128 18.128 17.776 0.352 RESID 89 (A): H 8.388 8.388 8.268 0.120 RESID 90 (T): N 115.279 115.279 114.682 0.597 RESID 90 (T): HA 4.146 4.146 4.076 0.070 RESID 90 (T): C 175.118 175.118 175.905 -0.787 RESID 90 (T): CA 66.607 66.607 65.459 1.148 RESID 90 (T): CB 68.971 68.971 68.865 0.106 RESID 90 (T): H 7.640 7.640 7.213 0.427 RESID 91 (A): N 124.784 124.784 122.798 1.986 RESID 91 (A): HA 3.769 3.769 4.088 -0.319 RESID 91 (A): C 178.546 178.546 178.271 0.275 RESID 91 (A): CA 55.552 55.552 54.046 1.506 RESID 91 (A): CB 19.253 19.253 18.723 0.530 RESID 91 (A): H 9.095 9.095 7.833 1.262 RESID 92 (D): N 118.310 118.310 120.138 -1.828 RESID 92 (D): HA 4.417 4.417 4.180 0.237 RESID 92 (D): C 179.053 179.053 177.807 1.246 RESID 92 (D): CA 57.642 57.642 57.677 -0.035 RESID 92 (D): CB 40.429 40.429 40.607 -0.178 RESID 92 (D): H 8.898 8.898 7.856 1.042 RESID 93 (A): N 122.980 122.980 120.425 2.555 RESID 93 (A): HA 4.274 4.274 4.049 0.225 RESID 93 (A): C 180.933 180.933 178.860 2.073 RESID 93 (A): CA 55.575 55.575 54.809 0.766 RESID 93 (A): CB 18.176 18.176 18.588 -0.412 RESID 93 (A): H 7.424 7.424 7.597 -0.173 RESID 94 (V): N 123.968 123.968 118.704 5.264 RESID 94 (V): HA 2.944 2.944 3.783 -0.839 RESID 94 (V): C 178.269 178.269 178.072 0.197 RESID 94 (V): CA 66.399 66.399 66.370 0.029 RESID 94 (V): CB 30.703 30.703 31.782 -1.079 RESID 94 (V): H 8.808 8.808 7.176 1.632 RESID 95 (G): N 108.282 108.282 106.560 1.722 RESID 95 (G): C 176.440 176.440 175.814 0.626 RESID 95 (G): CA 47.919 47.919 47.048 0.871 RESID 95 (G): H 9.355 9.355 8.053 1.302 RESID 96 (R): N 120.852 120.852 118.957 1.895 RESID 96 (R): HA 4.203 4.203 4.228 -0.025 RESID 96 (R): C 179.101 179.101 177.451 1.650 RESID 96 (R): CA 59.210 59.210 58.258 0.952 RESID 96 (R): CB 30.534 30.534 30.389 0.145 RESID 96 (R): H 8.112 8.112 7.675 0.437 RESID 97 (T): N 117.170 117.170 114.637 2.533 RESID 97 (T): HA 3.986 3.986 4.241 -0.255 RESID 97 (T): C 175.451 175.451 175.359 0.092 RESID 97 (T): CA 66.867 66.867 65.192 1.675 RESID 97 (T): CB 68.205 68.205 69.192 -0.987 RESID 97 (T): H 7.854 7.854 7.632 0.222 RESID 98 (L): N 115.294 115.294 121.588 -6.294 RESID 98 (L): HA 4.305 4.305 4.393 -0.088 RESID 98 (L): C 177.537 177.537 177.388 0.149 RESID 98 (L): CA 54.583 54.583 55.294 -0.711 RESID 98 (L): CB 43.373 43.373 42.980 0.393 RESID 98 (L): H 7.855 7.855 7.751 0.104 RESID 99 (G): N 111.931 111.931 107.528 4.403 RESID 99 (G): C 173.997 173.997 173.650 0.347 RESID 99 (G): CA 46.993 46.993 45.081 1.912 RESID 99 (G): H 8.101 8.101 7.901 0.200 RESID 100 (A): N 121.739 121.739 121.754 -0.015 RESID 100 (A): HA 4.737 4.737 4.576 0.161 RESID 100 (A): C 175.351 175.351 175.852 -0.501 RESID 100 (A): CA 50.406 50.406 50.583 -0.177 RESID 100 (A): CB 23.959 23.959 21.728 2.231 RESID 100 (A): H 8.033 8.033 7.690 0.343 RESID 101 (A): N 122.895 122.895 125.459 -2.564 RESID 101 (A): HA 4.209 4.209 4.337 -0.128 RESID 101 (A): C 175.179 175.179 176.651 -1.472 RESID 101 (A): CA 52.737 52.737 52.184 0.553 RESID 101 (A): CB 19.814 19.814 19.143 0.671 RESID 101 (A): H 7.782 7.782 8.203 -0.421 RESID 102 (V): N 120.035 120.035 121.279 -1.244 RESID 102 (V): HA 5.054 5.054 4.797 0.257 RESID 102 (V): C 176.587 176.587 175.755 0.832 RESID 102 (V): CA 60.988 60.988 61.424 -0.436 RESID 102 (V): CB 33.725 33.725 31.637 2.088 RESID 102 (V): H 7.872 7.872 8.198 -0.326 RESID 103 (E): N 126.469 126.469 128.405 -1.936 RESID 103 (E): HA 4.879 4.879 4.611 0.268 RESID 103 (E): C 174.343 174.343 174.491 -0.148 RESID 103 (E): CA 54.351 54.351 55.095 -0.744 RESID 103 (E): CB 35.595 35.595 33.585 2.010 RESID 103 (E): H 9.215 9.215 8.538 0.677 RESID 104 (L): N 123.109 123.109 121.887 1.222 RESID 104 (L): HA 3.591 3.591 4.268 -0.677 RESID 104 (L): C 178.379 178.379 177.836 0.543 RESID 104 (L): CA 54.920 54.920 54.247 0.673 RESID 104 (L): CB 42.910 42.910 43.537 -0.627 RESID 104 (L): H 8.273 8.273 8.275 -0.002 RESID 105 (R): N 119.790 119.790 119.634 0.156 RESID 105 (R): HA 4.261 4.261 4.593 -0.332 RESID 105 (R): C 177.043 177.043 176.753 0.290 RESID 105 (R): CA 59.310 59.310 57.040 2.270 RESID 105 (R): CB 32.077 32.077 29.870 2.207 RESID 105 (R): H 8.300 8.300 8.547 -0.247 RESID 106 (L): N 122.431 122.431 120.861 1.570 RESID 106 (L): HA 4.398 4.398 4.330 0.068 RESID 106 (L): CA 54.701 54.701 58.435 -3.734 RESID 106 (L): CB 42.469 42.469 39.186 3.283 RESID 106 (L): H 8.026 8.026 8.223 -0.197 RESID 107 (P): HA 4.239 4.239 4.504 -0.265 RESID 107 (P): C 179.627 179.627 178.494 1.133 RESID 107 (P): CA 65.898 65.898 64.613 1.285 RESID 107 (P): CB 31.519 31.519 31.652 -0.133 RESID 108 (E): N 116.744 116.744 118.690 -1.946 RESID 108 (E): HA 4.098 4.098 4.182 -0.084 RESID 108 (E): C 176.957 176.957 177.639 -0.682 RESID 108 (E): CA 59.584 59.584 57.515 2.069 RESID 108 (E): CB 29.157 29.157 28.392 0.764 RESID 108 (E): H 9.605 9.605 8.605 1.000 RESID 109 (L): N 116.575 116.575 120.574 -3.999 RESID 109 (L): HA 4.530 4.530 4.105 0.425 RESID 109 (L): C 177.894 177.894 178.158 -0.264 RESID 109 (L): CA 53.489 53.489 57.208 -3.719 RESID 109 (L): CB 42.241 42.241 41.938 0.303 RESID 109 (L): H 7.630 7.630 7.686 -0.056 RESID 110 (S): N 117.031 117.031 114.952 2.079 RESID 110 (S): HA 3.943 3.943 4.169 -0.226 RESID 110 (S): C 174.273 174.273 175.762 -1.489 RESID 110 (S): CA 59.543 59.543 61.050 -1.507 RESID 110 (S): CB 63.609 63.609 63.204 0.405 RESID 110 (S): H 7.757 7.757 7.972 -0.215 RESID 111 (D): N 117.804 117.804 120.016 -2.212 RESID 111 (D): HA 4.582 4.582 4.559 0.023 RESID 111 (D): C 176.760 176.760 175.557 1.203 RESID 111 (D): CA 53.976 53.976 54.375 -0.399 RESID 111 (D): CB 40.183 40.183 41.720 -1.537 RESID 111 (D): H 8.315 8.315 7.561 0.754 RESID 112 (Q): N 119.300 119.300 117.876 1.424 RESID 112 (Q): HA 4.300 4.300 4.092 0.208 RESID 112 (Q): CA 55.014 55.014 55.894 -0.880 RESID 112 (Q): CB 26.568 26.568 27.557 -0.989 RESID 112 (Q): H 7.212 7.212 7.839 -0.627 RESID 114 (P): HA 4.527 4.527 4.560 -0.033 RESID 114 (P): C 175.464 175.464 176.789 -1.325 RESID 114 (P): CA 64.069 64.069 62.653 1.416 RESID 114 (P): CB 32.447 32.447 31.875 0.572 RESID 115 (G): N 113.817 113.817 110.476 3.341 RESID 115 (G): C 173.552 173.552 173.562 -0.010 RESID 115 (G): CA 43.953 43.953 44.441 -0.488 RESID 115 (G): H 8.443 8.443 8.135 0.308 RESID 116 (V): N 122.049 122.049 120.818 1.231 RESID 116 (V): HA 4.131 4.131 4.120 0.011 RESID 116 (V): C 174.533 174.533 176.465 -1.932 RESID 116 (V): CA 63.916 63.916 64.140 -0.224 RESID 116 (V): CB 32.342 32.342 32.309 0.033 RESID 116 (V): H 8.957 8.957 8.146 0.811 RESID 117 (I): N 126.102 126.102 124.634 1.468 RESID 117 (I): HA 4.939 4.939 5.349 -0.410 RESID 117 (I): C 174.181 174.181 175.031 -0.850 RESID 117 (I): CA 60.069 60.069 59.175 0.894 RESID 117 (I): CB 42.368 42.368 40.663 1.706 RESID 117 (I): H 7.863 7.863 8.512 -0.649 RESID 118 (V): N 127.665 127.665 128.561 -0.896 RESID 118 (V): HA 4.924 4.924 4.222 0.702 RESID 118 (V): C 175.224 175.224 174.991 0.233 RESID 118 (V): CA 60.580 60.580 60.980 -0.400 RESID 118 (V): CB 33.945 33.945 31.187 2.758 RESID 118 (V): H 9.348 9.348 8.967 0.381 RESID 119 (V): N 121.828 121.828 129.355 -7.527 RESID 119 (V): HA 5.563 5.563 4.324 1.239 RESID 119 (V): C 174.425 174.425 175.272 -0.847 RESID 119 (V): CA 58.691 58.691 60.609 -1.918 RESID 119 (V): CB 32.886 32.886 32.150 0.736 RESID 119 (V): H 9.096 9.096 8.822 0.274 RESID 120 (V): N 120.260 120.260 128.013 -7.753 RESID 120 (V): HA 4.818 4.818 4.382 0.436 RESID 120 (V): C 175.649 175.649 175.735 -0.086 RESID 120 (V): CA 60.631 60.631 60.534 0.097 RESID 120 (V): CB 34.550 34.550 33.103 1.447 RESID 120 (V): H 8.809 8.809 8.144 0.665 RESID 121 (T): N 114.564 114.564 120.765 -6.201 RESID 121 (T): HA 4.428 4.428 4.655 -0.227 RESID 121 (T): C 173.833 173.833 175.095 -1.262 RESID 121 (T): CA 60.834 60.834 59.875 0.959 RESID 121 (T): CB 69.413 69.413 70.703 -1.290 RESID 121 (T): H 7.859 7.859 8.482 -0.623 N HA C CA CB H RESID 7 (E): -3.279 0.331 -0.212 0.399 0.341 -0.320 RESID 8 (D): 0.086 0.270 0.292 -1.232 0.545 0.370 RESID 9 (D): 2.660 0.275 ----- 0.457 0.069 -0.034 RESID 11 (S): ----- ----- 1.275 1.033 -0.379 ----- RESID 12 (A): -0.713 -0.737 2.274 1.275 -0.902 -0.607 RESID 13 (I): -3.533 -0.114 ----- 0.255 -1.151 -0.339 RESID 14 (S): -4.662 ----- ----- ----- ----- 0.034 RESID 21 (A): ----- -0.275 0.527 -0.728 -0.042 ----- RESID 22 (A): -2.306 0.115 ----- -0.851 -1.036 -0.232 RESID 28 (V): ----- -0.189 0.718 -0.061 0.008 ----- RESID 29 (K): -2.308 0.001 ----- 0.270 0.128 -0.157 RESID 30 (P): ----- -0.120 0.423 -0.156 -0.793 ----- RESID 31 (A): -0.354 -0.597 0.289 0.443 -0.695 -0.312 RESID 32 (A): 2.504 0.249 ----- -0.383 -0.832 -0.051 RESID 33 (P): ----- -0.142 0.637 -0.042 -0.210 ----- RESID 34 (R): -1.305 0.093 -0.675 -0.722 0.170 -0.069 RESID 35 (A): 4.431 0.046 1.125 0.317 -0.933 0.002 RESID 36 (E): -0.900 -0.656 -1.142 0.437 1.466 -0.187 RESID 37 (V): -4.251 0.147 -0.398 -0.019 0.182 -0.298 RESID 38 (R): -0.533 -0.518 -0.782 0.708 1.015 -0.403 RESID 39 (V): -4.764 0.031 -1.570 -0.751 2.846 -0.841 RESID 40 (Y): -3.424 -0.100 1.344 1.466 1.065 0.572 RESID 41 (N): 1.804 -0.055 1.065 -0.663 0.116 0.866 RESID 42 (I): -4.468 0.743 0.056 -1.087 -0.780 0.172 RESID 43 (S): 5.029 0.204 ----- -0.424 1.750 0.562 RESID 44 (G): ----- ----- 0.101 0.407 ----- ----- RESID 45 (T): -3.305 -0.107 ----- 1.306 1.836 -0.150 RESID 47 (G): ----- ----- 0.201 -0.022 ----- ----- RESID 48 (A): -2.381 -0.088 ----- 1.023 0.124 -0.714 RESID 49 (A): ----- 0.052 -1.005 -0.067 0.299 ----- RESID 50 (A): 3.283 0.038 0.357 1.384 -0.299 -0.212 RESID 51 (R): -1.439 0.066 1.606 0.794 0.474 0.080 RESID 52 (T): 4.600 0.080 -0.473 2.922 2.558 0.022 RESID 53 (A): 0.669 -0.050 0.404 1.538 0.397 1.217 RESID 54 (D): 0.414 0.115 1.245 1.042 -0.695 0.532 RESID 55 (R): 2.072 0.063 1.440 0.566 0.233 0.426 RESID 56 (L): -0.392 0.282 0.922 -0.258 -0.423 0.690 RESID 57 (K): 3.764 1.061 3.697 1.296 0.883 1.188 RESID 58 (A): 1.364 -0.153 0.099 1.553 -0.665 0.610 RESID 59 (A): -1.631 0.058 -0.584 -0.498 -0.620 -0.154 RESID 60 (G): -0.805 ----- 1.088 0.568 ----- -0.236 RESID 61 (F): 0.186 -0.176 0.015 2.652 0.316 -0.257 RESID 62 (T): 3.964 0.279 -0.704 4.387 -7.038 1.106 RESID 63 (V): 8.509 0.100 3.134 -1.661 -3.247 0.796 RESID 64 (T): -2.030 -1.320 ----- 2.029 -0.748 0.196 RESID 65 (D): ----- -0.727 -0.459 1.089 -0.208 ----- RESID 66 (V): 2.346 -0.649 1.110 0.864 -1.395 -0.551 RESID 67 (G): 0.130 ----- ----- -0.155 ----- -0.489 RESID 68 (N): ----- ----- 0.031 -0.018 -0.691 ----- RESID 69 (L): -2.035 -0.206 -0.949 0.416 1.425 -0.410 RESID 70 (S): -0.498 ----- 0.150 -0.443 0.134 -0.380 RESID 71 (L): 1.215 -0.104 ----- 0.613 -0.021 -0.154 RESID 72 (P): ----- -0.120 0.141 0.203 0.582 ----- RESID 73 (D): -3.406 -0.035 -0.040 -0.520 -0.172 0.052 RESID 74 (V): 2.908 -0.334 0.679 3.503 -0.952 0.070 RESID 75 (A): -0.967 0.019 -0.071 -0.035 0.813 0.070 RESID 76 (A): -1.083 0.318 -1.529 -0.120 2.679 -0.437 RESID 77 (T): 3.358 0.351 0.320 0.938 1.443 -0.072 RESID 78 (T): -1.550 -0.396 8.655 1.224 0.873 -0.289 RESID 79 (V): -0.756 0.371 -0.779 -0.809 1.945 0.002 RESID 80 (Y): -7.073 1.209 2.378 0.804 1.685 1.027 RESID 81 (Y): -3.546 1.150 0.407 -0.548 2.407 0.360 RESID 82 (T): -2.895 0.112 1.184 0.798 -0.321 0.250 RESID 83 (E): -2.770 0.148 -0.240 0.885 -0.178 0.079 RESID 84 (V): 1.173 0.201 0.973 -0.677 2.133 0.084 RESID 85 (E): 2.084 -0.020 ----- 0.484 0.721 0.202 RESID 86 (G): ----- ----- 1.653 0.892 ----- ----- RESID 87 (E): -0.655 -0.010 0.418 1.888 0.346 0.285 RESID 88 (R): 2.830 0.275 -0.399 0.318 0.090 1.211 RESID 89 (A): -1.640 0.006 2.930 1.220 0.352 0.120 RESID 90 (T): 0.597 0.070 -0.787 1.148 0.106 0.427 RESID 91 (A): 1.986 -0.319 0.275 1.506 0.530 1.262 RESID 92 (D): -1.828 0.237 1.246 -0.035 -0.178 1.042 RESID 93 (A): 2.555 0.225 2.073 0.766 -0.412 -0.173 RESID 94 (V): 5.264 -0.839 0.197 0.029 -1.079 1.632 RESID 95 (G): 1.722 ----- 0.626 0.871 ----- 1.302 RESID 96 (R): 1.895 -0.025 1.650 0.952 0.145 0.437 RESID 97 (T): 2.533 -0.255 0.092 1.675 -0.987 0.222 RESID 98 (L): -6.294 -0.088 0.149 -0.711 0.393 0.104 RESID 99 (G): 4.403 ----- 0.347 1.912 ----- 0.200 RESID 100 (A): -0.015 0.161 -0.501 -0.177 2.231 0.343 RESID 101 (A): -2.564 -0.128 -1.472 0.553 0.671 -0.421 RESID 102 (V): -1.244 0.257 0.832 -0.436 2.088 -0.326 RESID 103 (E): -1.936 0.268 -0.148 -0.744 2.010 0.677 RESID 104 (L): 1.222 -0.677 0.543 0.673 -0.627 -0.002 RESID 105 (R): 0.156 -0.332 0.290 2.270 2.207 -0.247 RESID 106 (L): 1.570 0.068 ----- -3.734 3.283 -0.197 RESID 107 (P): ----- -0.265 1.133 1.285 -0.133 ----- RESID 108 (E): -1.946 -0.084 -0.682 2.069 0.764 1.000 RESID 109 (L): -3.999 0.425 -0.264 -3.719 0.303 -0.056 RESID 110 (S): 2.079 -0.226 -1.489 -1.507 0.405 -0.215 RESID 111 (D): -2.212 0.023 1.203 -0.399 -1.537 0.754 RESID 112 (Q): 1.424 0.208 ----- -0.880 -0.989 -0.627 RESID 114 (P): ----- -0.033 -1.325 1.416 0.572 ----- RESID 115 (G): 3.341 ----- -0.010 -0.488 ----- 0.308 RESID 116 (V): 1.231 0.011 -1.932 -0.224 0.033 0.811 RESID 117 (I): 1.468 -0.410 -0.850 0.894 1.706 -0.649 RESID 118 (V): -0.896 0.702 0.233 -0.400 2.758 0.381 RESID 119 (V): -7.527 1.239 -0.847 -1.918 0.736 0.274 RESID 120 (V): -7.753 0.436 -0.086 0.097 1.447 0.665 RESID 121 (T): -6.201 -0.227 -1.262 0.959 -1.290 -0.623 DATA CS_STAT_INFO N RMS: 3.098 ppm Count: 87 Average Difference: 0.313 +/- 3.100 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 101 Average Difference: -0.023 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 1.438 ppm Count: 87 Average Difference: -0.373 +/- 1.397 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 101 Average Difference: -0.370 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 93 Average Difference: -0.271 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 87 Average Difference: -0.152 +/- 0.538 ppm