For BMRB entry 25567: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.839 -0.423 RESID 2 (M): CA 52.847 52.847 56.384 -3.537 RESID 2 (M): CB 30.672 30.672 34.392 -3.720 RESID 3 (A): N 125.563 125.563 125.385 0.178 RESID 3 (A): HA 4.372 4.372 4.399 -0.027 RESID 3 (A): C 174.728 174.728 175.854 -1.126 RESID 3 (A): CA 49.348 49.348 52.177 -2.829 RESID 3 (A): CB 16.935 16.935 20.079 -3.144 RESID 3 (A): H 8.342 8.342 8.175 0.167 RESID 4 (K): N 121.767 121.767 125.919 -4.152 RESID 4 (K): HA 4.230 4.230 4.346 -0.116 RESID 4 (K): C 174.577 174.577 176.271 -1.694 RESID 4 (K): CA 53.989 53.989 55.975 -1.986 RESID 4 (K): CB 31.555 31.555 32.326 -0.771 RESID 4 (K): H 8.500 8.500 8.593 -0.093 RESID 5 (K): N 129.654 129.654 124.252 5.402 RESID 5 (K): HA 4.526 4.526 4.921 -0.395 RESID 5 (K): C 174.731 174.731 176.493 -1.762 RESID 5 (K): CA 54.746 54.746 55.423 -0.677 RESID 5 (K): CB 29.894 29.894 34.909 -5.015 RESID 5 (K): H 10.035 10.035 8.144 1.891 RESID 6 (T): N 126.212 126.212 114.726 11.486 RESID 6 (T): HA 5.654 5.654 5.624 0.030 RESID 6 (T): C 169.897 169.897 173.851 -3.954 RESID 6 (T): CA 60.647 60.647 61.473 -0.826 RESID 6 (T): CB 68.152 68.152 71.935 -3.783 RESID 6 (T): H 8.557 8.557 8.661 -0.104 RESID 7 (L): N 130.776 130.776 124.487 6.289 RESID 7 (L): HA 4.619 4.619 4.926 -0.307 RESID 7 (L): CA 50.096 50.096 54.392 -4.296 RESID 7 (L): CB 41.043 41.043 46.898 -5.856 RESID 7 (L): H 8.610 8.610 8.722 -0.112 RESID 8 (I): N 127.175 127.175 123.710 3.465 RESID 8 (I): HA 4.856 4.856 4.664 0.192 RESID 8 (I): CA 57.392 57.392 60.709 -3.317 RESID 8 (I): CB 36.864 36.864 40.094 -3.230 RESID 8 (I): H 9.263 9.263 8.901 0.362 RESID 9 (L): N 127.117 127.117 128.983 -1.866 RESID 9 (L): HA 5.696 5.696 5.197 0.499 RESID 9 (L): CA 49.952 49.952 53.480 -3.529 RESID 9 (L): CB 43.827 43.827 43.470 0.357 RESID 9 (L): H 9.262 9.262 8.336 0.926 RESID 10 (Y): N 113.544 113.544 121.872 -8.328 RESID 10 (Y): HA 5.531 5.531 5.060 0.471 RESID 10 (Y): CA 52.829 52.829 55.071 -2.242 RESID 10 (Y): CB 38.615 38.615 38.982 -0.367 RESID 10 (Y): H 7.425 7.425 7.928 -0.503 RESID 11 (Y): N 121.235 121.235 126.396 -5.161 RESID 11 (Y): HA 4.810 4.810 4.692 0.118 RESID 11 (Y): CA 53.889 53.889 57.810 -3.921 RESID 11 (Y): CB 40.467 40.467 39.254 1.213 RESID 11 (Y): H 7.781 7.781 8.334 -0.553 RESID 14 (S): CA 54.675 54.675 59.694 -5.019 RESID 14 (S): CB 61.621 61.621 62.234 -0.613 RESID 15 (G): N 110.420 110.420 116.492 -6.072 RESID 15 (G): CA 43.727 43.727 45.538 -1.810 RESID 15 (G): H 7.757 7.757 8.309 -0.552 RESID 17 (T): HA 4.122 4.122 4.328 -0.206 RESID 17 (T): CA 64.748 64.748 63.866 0.882 RESID 17 (T): CB 64.532 64.532 68.861 -4.329 RESID 18 (K): HA 2.918 2.918 3.826 -0.908 RESID 18 (K): C 173.812 173.812 178.294 -4.482 RESID 18 (K): CA 57.003 57.003 59.495 -2.492 RESID 18 (K): CB 29.768 29.768 32.542 -2.774 RESID 19 (K): N 116.699 116.699 118.063 -1.364 RESID 19 (K): HA 3.948 3.948 4.013 -0.065 RESID 19 (K): C 177.221 177.221 179.189 -1.968 RESID 19 (K): CA 56.421 56.421 59.033 -2.612 RESID 19 (K): CB 29.634 29.634 31.672 -2.038 RESID 19 (K): H 7.476 7.476 7.638 -0.163 RESID 20 (M): N 118.946 118.946 116.751 2.195 RESID 20 (M): HA 4.474 4.474 4.437 0.037 RESID 20 (M): C 173.826 173.826 177.160 -3.334 RESID 20 (M): CA 52.285 52.285 55.869 -3.584 RESID 20 (M): CB 26.921 26.921 31.311 -4.390 RESID 20 (M): H 7.457 7.457 7.496 -0.039 RESID 21 (A): N 123.375 123.375 122.106 1.269 RESID 21 (A): HA 3.552 3.552 4.291 -0.739 RESID 21 (A): C 176.542 176.542 178.920 -2.378 RESID 21 (A): CA 52.651 52.651 53.745 -1.094 RESID 21 (A): CB 16.282 16.282 18.927 -2.645 RESID 21 (A): H 8.549 8.549 7.653 0.896 RESID 22 (E): N 116.906 116.906 119.163 -2.257 RESID 22 (E): HA 3.673 3.673 3.858 -0.185 RESID 22 (E): C 176.658 176.658 179.066 -2.408 RESID 22 (E): CA 56.605 56.605 59.483 -2.878 RESID 22 (E): CB 26.649 26.649 29.391 -2.742 RESID 22 (E): H 8.085 8.085 7.973 0.112 RESID 23 (K): N 123.301 123.301 119.180 4.121 RESID 23 (K): HA 3.820 3.820 4.029 -0.209 RESID 23 (K): C 177.363 177.363 179.486 -2.123 RESID 23 (K): CA 56.971 56.971 58.961 -1.990 RESID 23 (K): CB 29.531 29.531 32.130 -2.599 RESID 23 (K): H 7.703 7.703 7.362 0.341 RESID 24 (I): N 121.894 121.894 119.024 2.870 RESID 24 (I): HA 3.296 3.296 3.632 -0.336 RESID 24 (I): C 174.944 174.944 177.990 -3.046 RESID 24 (I): CA 63.233 63.233 64.216 -0.983 RESID 24 (I): CB 34.744 34.744 37.430 -2.686 RESID 24 (I): H 8.458 8.458 7.428 1.030 RESID 25 (N): N 118.580 118.580 117.992 0.588 RESID 25 (N): HA 4.234 4.234 4.391 -0.157 RESID 25 (N): C 173.567 173.567 177.545 -3.978 RESID 25 (N): CA 52.324 52.324 56.025 -3.701 RESID 25 (N): CB 38.183 38.183 38.408 -0.225 RESID 25 (N): H 8.273 8.273 7.942 0.331 RESID 26 (S): N 112.132 112.132 113.508 -1.376 RESID 26 (S): HA 4.148 4.148 4.462 -0.314 RESID 26 (S): C 172.083 172.083 174.966 -2.883 RESID 26 (S): CA 57.865 57.865 60.087 -2.222 RESID 26 (S): CB 60.816 60.816 63.140 -2.324 RESID 26 (S): H 7.444 7.444 7.711 -0.267 RESID 27 (E): N 120.080 120.080 119.628 0.452 RESID 27 (E): HA 4.100 4.100 4.363 -0.263 RESID 27 (E): C 173.647 173.647 176.657 -3.010 RESID 27 (E): CA 54.202 54.202 56.686 -2.484 RESID 27 (E): CB 26.884 26.884 30.456 -3.572 RESID 27 (E): H 7.453 7.453 7.855 -0.402 RESID 28 (I): N 118.759 118.759 120.939 -2.180 RESID 28 (I): HA 4.204 4.204 4.305 -0.101 RESID 28 (I): C 172.474 172.474 175.009 -2.535 RESID 28 (I): CA 57.747 57.747 60.036 -2.289 RESID 28 (I): CB 35.798 35.798 40.868 -5.070 RESID 28 (I): H 7.258 7.258 7.279 -0.021 RESID 29 (K): N 130.618 130.618 126.313 4.305 RESID 29 (K): HA 4.005 4.005 4.243 -0.238 RESID 29 (K): C 174.375 174.375 176.693 -2.318 RESID 29 (K): CA 55.659 55.659 57.060 -1.401 RESID 29 (K): CB 29.560 29.560 32.843 -3.283 RESID 29 (K): H 8.588 8.588 8.678 -0.090 RESID 30 (D): N 119.366 119.366 121.814 -2.448 RESID 30 (D): HA 4.402 4.402 4.399 0.003 RESID 30 (D): C 172.580 172.580 174.975 -2.395 RESID 30 (D): CA 53.624 53.624 55.194 -1.570 RESID 30 (D): CB 36.828 36.828 40.373 -3.545 RESID 30 (D): H 8.940 8.940 8.874 0.066 RESID 31 (S): N 114.035 114.035 113.373 0.662 RESID 31 (S): HA 4.781 4.781 4.774 0.007 RESID 31 (S): C 171.136 171.136 173.130 -1.994 RESID 31 (S): CA 55.638 55.638 57.450 -1.812 RESID 31 (S): CB 62.388 62.388 64.715 -2.327 RESID 31 (S): H 8.030 8.030 7.643 0.387 RESID 32 (E): N 121.406 121.406 118.973 2.433 RESID 32 (E): HA 4.735 4.735 4.679 0.056 RESID 32 (E): C 171.205 171.205 174.063 -2.858 RESID 32 (E): CA 52.069 52.069 55.699 -3.630 RESID 32 (E): CB 30.890 30.890 33.702 -2.812 RESID 32 (E): H 8.188 8.188 8.464 -0.276 RESID 33 (L): N 126.143 126.143 122.119 4.024 RESID 33 (L): HA 5.285 5.285 5.113 0.172 RESID 33 (L): C 173.401 173.401 176.076 -2.675 RESID 33 (L): CA 51.334 51.334 54.218 -2.884 RESID 33 (L): CB 43.623 43.623 44.060 -0.437 RESID 33 (L): H 8.627 8.627 8.715 -0.088 RESID 34 (K): N 127.122 127.122 125.473 1.649 RESID 34 (K): HA 4.599 4.599 4.782 -0.183 RESID 34 (K): C 169.644 169.644 174.845 -5.201 RESID 34 (K): CA 52.353 52.353 54.287 -1.934 RESID 34 (K): CB 34.172 34.172 36.596 -2.424 RESID 34 (K): H 9.399 9.399 9.119 0.280 RESID 35 (E): N 122.766 122.766 120.904 1.862 RESID 35 (E): HA 3.358 3.358 4.054 -0.696 RESID 35 (E): C 172.875 172.875 174.849 -1.974 RESID 35 (E): CA 52.640 52.640 55.397 -2.757 RESID 35 (E): CB 29.268 29.268 30.919 -1.651 RESID 35 (E): H 8.166 8.166 8.417 -0.251 RESID 36 (V): N 126.674 126.674 123.803 2.871 RESID 36 (V): HA 3.861 3.861 4.570 -0.709 RESID 36 (V): C 171.451 171.451 174.754 -3.303 RESID 36 (V): CA 59.537 59.537 60.773 -1.236 RESID 36 (V): CB 29.689 29.689 32.668 -2.979 RESID 36 (V): H 8.632 8.632 8.332 0.300 RESID 37 (K): N 126.181 126.181 128.267 -2.086 RESID 37 (K): HA 4.939 4.939 4.505 0.434 RESID 37 (K): CA 52.179 52.179 54.906 -2.727 RESID 37 (K): CB 32.898 32.898 35.046 -2.148 RESID 37 (K): H 7.867 7.867 8.596 -0.729 RESID 38 (V): N 113.540 113.540 116.015 -2.475 RESID 38 (V): HA 4.686 4.686 4.849 -0.163 RESID 38 (V): C 173.633 173.633 175.679 -2.046 RESID 38 (V): CA 57.284 57.284 58.888 -1.604 RESID 38 (V): CB 31.964 31.964 33.624 -1.660 RESID 38 (V): H 8.389 8.389 7.904 0.485 RESID 39 (S): N 118.860 118.860 118.584 0.276 RESID 39 (S): HA 4.194 4.194 4.312 -0.118 RESID 39 (S): C 173.059 173.059 174.154 -1.095 RESID 39 (S): CA 56.227 56.227 59.365 -3.139 RESID 39 (S): CB 60.771 60.771 63.706 -2.934 RESID 39 (S): H 8.668 8.668 8.483 0.185 RESID 40 (E): N 125.769 125.769 118.151 7.618 RESID 40 (E): HA 4.157 4.157 3.843 0.314 RESID 40 (E): C 174.484 174.484 176.868 -2.384 RESID 40 (E): CA 55.550 55.550 57.993 -2.443 RESID 40 (E): CB 27.054 27.054 29.805 -2.752 RESID 40 (E): H 8.878 8.878 8.563 0.315 RESID 41 (G): N 112.165 112.165 107.227 4.938 RESID 41 (G): CA 42.707 42.707 45.879 -3.172 RESID 41 (G): H 8.743 8.743 8.475 0.268 RESID 44 (D): N 122.324 122.324 122.613 -0.289 RESID 44 (D): CB 42.156 42.156 40.792 1.364 RESID 44 (D): H 7.918 7.918 7.367 0.551 RESID 45 (A): HA 4.062 4.062 4.006 0.056 RESID 45 (A): CA 51.410 51.410 52.802 -1.392 RESID 45 (A): CB 16.376 16.376 18.009 -1.633 RESID 47 (M): CA 54.118 54.118 54.163 -0.045 RESID 47 (M): CB 27.527 27.527 34.453 -6.926 RESID 48 (Y): N 120.075 120.075 116.765 3.310 RESID 48 (Y): HA 4.154 4.154 4.482 -0.328 RESID 48 (Y): C 172.217 172.217 175.359 -3.142 RESID 48 (Y): CA 57.377 57.377 59.159 -1.782 RESID 48 (Y): CB 34.496 34.496 39.063 -4.567 RESID 48 (Y): H 7.810 7.810 8.246 -0.436 RESID 49 (K): N 118.369 118.369 119.297 -0.928 RESID 49 (K): H 8.116 8.116 8.691 -0.575 RESID 50 (T): N 116.979 116.979 116.042 0.937 RESID 50 (T): CB 66.373 66.373 67.048 -0.675 RESID 50 (T): H 7.741 7.741 8.724 -0.983 RESID 51 (S): N 116.155 116.155 113.820 2.335 RESID 51 (S): HA 3.771 3.771 4.747 -0.976 RESID 51 (S): C 170.563 170.563 173.861 -3.298 RESID 51 (S): CA 54.840 54.840 58.026 -3.186 RESID 51 (S): CB 60.318 60.318 64.959 -4.641 RESID 51 (S): H 7.853 7.853 7.955 -0.102 RESID 54 (A): N 123.234 123.234 126.988 -3.754 RESID 54 (A): HA 4.248 4.248 4.378 -0.130 RESID 54 (A): CA 51.268 51.268 54.012 -2.744 RESID 54 (A): CB 16.434 16.434 19.035 -2.600 RESID 54 (A): H 8.207 8.207 8.386 -0.179 RESID 55 (L): N 118.603 118.603 119.998 -1.395 RESID 55 (L): HA 3.940 3.940 4.299 -0.359 RESID 55 (L): CA 54.711 54.711 54.951 -0.240 RESID 55 (L): CB 38.913 38.913 40.172 -1.259 RESID 55 (L): H 7.960 7.960 8.169 -0.209 RESID 58 (I): HA 3.676 3.676 4.090 -0.414 RESID 58 (I): CA 61.494 61.494 62.204 -0.710 RESID 58 (I): CB 36.054 36.054 40.117 -4.063 RESID 59 (Q): N 117.579 117.579 119.784 -2.205 RESID 59 (Q): HA 4.133 4.133 4.524 -0.391 RESID 59 (Q): CA 54.009 54.009 55.262 -1.253 RESID 59 (Q): CB 26.651 26.651 29.348 -2.697 RESID 59 (Q): H 8.268 8.268 7.728 0.540 RESID 60 (G): N 107.308 107.308 111.683 -4.375 RESID 60 (G): CA 42.979 42.979 44.997 -2.018 RESID 60 (G): H 7.780 7.780 8.716 -0.936 RESID 61 (N): N 117.747 117.747 118.635 -0.888 RESID 61 (N): HA 4.534 4.534 4.956 -0.422 RESID 61 (N): CA 51.235 51.235 51.736 -0.501 RESID 61 (N): CB 36.424 36.424 41.392 -4.968 RESID 61 (N): H 8.108 8.108 7.876 0.232 RESID 64 (F): N 120.102 120.102 119.249 0.853 RESID 64 (F): HA 4.379 4.379 5.015 -0.636 RESID 64 (F): CA 51.748 51.748 54.132 -2.384 RESID 64 (F): CB 35.275 35.275 39.264 -3.989 RESID 64 (F): H 8.300 8.300 7.331 0.969 RESID 65 (P): HA 4.335 4.335 4.700 -0.365 RESID 65 (P): C 173.870 173.870 176.719 -2.849 RESID 65 (P): CA 60.017 60.017 62.489 -2.472 RESID 65 (P): CB 29.635 29.635 32.893 -3.258 RESID 66 (E): N 121.258 121.258 119.575 1.683 RESID 66 (E): HA 4.234 4.234 4.384 -0.150 RESID 66 (E): C 173.981 173.981 177.040 -3.059 RESID 66 (E): CA 53.787 53.787 56.078 -2.291 RESID 66 (E): CB 27.775 27.775 31.209 -3.434 RESID 66 (E): H 8.316 8.316 8.572 -0.256 RESID 67 (I): N 114.290 114.290 114.450 -0.160 RESID 67 (I): HA 5.129 5.129 4.796 0.333 RESID 67 (I): C 172.700 172.700 175.585 -2.885 RESID 67 (I): CA 56.439 56.439 59.554 -3.115 RESID 67 (I): CB 39.159 39.159 40.278 -1.119 RESID 67 (I): H 8.366 8.366 8.205 0.161 RESID 68 (Q): N 121.422 121.422 119.980 1.442 RESID 68 (Q): HA 4.501 4.501 4.774 -0.273 RESID 68 (Q): C 171.675 171.675 174.140 -2.465 RESID 68 (Q): CA 52.273 52.273 54.747 -2.474 RESID 68 (Q): CB 27.143 27.143 32.835 -5.692 RESID 68 (Q): H 8.737 8.737 8.498 0.239 RESID 69 (L): N 125.311 125.311 116.312 8.999 RESID 69 (L): HA 4.506 4.506 4.772 -0.266 RESID 69 (L): C 172.634 172.634 174.875 -2.241 RESID 69 (L): CA 51.759 51.759 54.156 -2.397 RESID 69 (L): CB 42.404 42.404 43.249 -0.846 RESID 69 (L): H 8.051 8.051 8.266 -0.215 RESID 70 (D): N 122.763 122.763 119.503 3.260 RESID 70 (D): HA 4.423 4.423 4.747 -0.324 RESID 70 (D): CA 51.610 51.610 53.239 -1.629 RESID 70 (D): CB 38.717 38.717 42.405 -3.688 RESID 70 (D): H 8.313 8.313 8.583 -0.270 RESID 71 (N): N 117.413 117.413 119.251 -1.838 RESID 71 (N): HA 4.337 4.337 4.747 -0.410 RESID 71 (N): C 171.770 171.770 174.589 -2.819 RESID 71 (N): CA 51.491 51.491 53.278 -1.787 RESID 71 (N): CB 35.326 35.326 37.845 -2.519 RESID 71 (N): H 8.407 8.407 8.480 -0.073 RESID 72 (I): N 123.752 123.752 124.312 -0.560 RESID 72 (I): HA 3.940 3.940 4.323 -0.383 RESID 72 (I): C 171.621 171.621 174.548 -2.927 RESID 72 (I): CA 57.332 57.332 60.872 -3.540 RESID 72 (I): CB 38.489 38.489 40.156 -1.667 RESID 72 (I): H 7.639 7.639 7.656 -0.017 RESID 73 (D): N 125.252 125.252 126.738 -1.486 RESID 73 (D): HA 4.625 4.625 4.605 0.020 RESID 73 (D): C 174.034 174.034 176.415 -2.381 RESID 73 (D): CA 49.203 49.203 52.334 -3.131 RESID 73 (D): CB 37.024 37.024 41.875 -4.851 RESID 73 (D): H 8.394 8.394 8.644 -0.250 RESID 74 (Y): N 123.108 123.108 123.686 -0.578 RESID 74 (Y): HA 3.878 3.878 4.348 -0.470 RESID 74 (Y): C 173.637 173.637 177.440 -3.803 RESID 74 (Y): CA 59.474 59.474 59.953 -0.479 RESID 74 (Y): CB 34.722 34.722 37.698 -2.976 RESID 74 (Y): H 7.392 7.392 8.111 -0.719 RESID 75 (N): N 109.422 109.422 115.769 -6.347 RESID 75 (N): HA 4.926 4.926 4.695 0.231 RESID 75 (N): C 172.574 172.574 176.051 -3.477 RESID 75 (N): CA 52.761 52.761 55.283 -2.522 RESID 75 (N): CB 35.617 35.617 37.978 -2.361 RESID 75 (N): H 8.058 8.058 8.698 -0.640 RESID 76 (N): N 117.422 117.422 117.073 0.349 RESID 76 (N): HA 4.455 4.455 4.708 -0.253 RESID 76 (N): C 171.132 171.132 173.539 -2.407 RESID 76 (N): CA 51.167 51.167 53.492 -2.325 RESID 76 (N): CB 35.728 35.728 38.878 -3.150 RESID 76 (N): H 7.768 7.768 8.025 -0.257 RESID 77 (Y): N 116.873 116.873 115.330 1.543 RESID 77 (Y): HA 4.363 4.363 4.679 -0.316 RESID 77 (Y): C 172.175 172.175 174.651 -2.476 RESID 77 (Y): CA 55.364 55.364 57.454 -2.090 RESID 77 (Y): CB 37.165 37.165 41.394 -4.229 RESID 77 (Y): H 7.825 7.825 7.698 0.127 RESID 78 (D): N 121.271 121.271 119.946 1.325 RESID 78 (D): HA 4.805 4.805 5.159 -0.354 RESID 78 (D): C 172.641 172.641 175.082 -2.441 RESID 78 (D): CA 53.255 53.255 53.736 -0.481 RESID 78 (D): CB 41.075 41.075 44.797 -3.722 RESID 78 (D): H 9.058 9.058 8.819 0.239 RESID 79 (L): N 122.985 122.985 120.865 2.120 RESID 79 (L): HA 5.114 5.114 5.114 -0.000 RESID 79 (L): C 170.721 170.721 174.233 -3.512 RESID 79 (L): CA 51.316 51.316 54.531 -3.215 RESID 79 (L): CB 42.342 42.342 45.449 -3.107 RESID 79 (L): H 7.893 7.893 8.057 -0.164 RESID 80 (I): N 126.364 126.364 125.219 1.145 RESID 80 (I): HA 5.089 5.089 4.691 0.398 RESID 80 (I): C 171.580 171.580 174.020 -2.440 RESID 80 (I): CA 57.417 57.417 60.329 -2.912 RESID 80 (I): CB 38.136 38.136 40.427 -2.291 RESID 80 (I): H 8.717 8.717 9.249 -0.532 RESID 81 (L): N 126.199 126.199 127.754 -1.555 RESID 81 (L): HA 5.135 5.135 5.126 0.009 RESID 81 (L): C 172.979 172.979 175.998 -3.019 RESID 81 (L): CA 49.633 49.633 53.267 -3.634 RESID 81 (L): CB 42.159 42.159 44.584 -2.425 RESID 81 (L): H 9.230 9.230 8.925 0.305 RESID 82 (I): N 120.505 120.505 119.374 1.131 RESID 82 (I): HA 4.916 4.916 4.804 0.112 RESID 82 (I): C 173.011 173.011 174.193 -1.182 RESID 82 (I): CA 56.828 56.828 60.198 -3.370 RESID 82 (I): CB 38.068 38.068 42.041 -3.973 RESID 82 (I): H 8.796 8.796 8.024 0.772 RESID 83 (G): N 120.857 120.857 112.755 8.102 RESID 83 (G): CA 40.803 40.803 43.133 -2.330 RESID 83 (G): H 9.525 9.525 8.799 0.726 RESID 84 (S): N 116.007 116.007 116.435 -0.428 RESID 84 (S): HA 5.476 5.476 5.469 0.007 RESID 84 (S): CA 51.937 51.937 56.119 -4.182 RESID 84 (S): CB 64.533 64.533 66.609 -2.076 RESID 84 (S): H 7.617 7.617 7.628 -0.011 RESID 85 (P): HA 5.201 5.201 4.600 0.601 RESID 85 (P): C 173.574 173.574 175.155 -1.581 RESID 85 (P): CA 59.488 59.488 62.553 -3.064 RESID 85 (P): CB 31.140 31.140 32.909 -1.769 RESID 86 (V): N 117.603 117.603 116.703 0.900 RESID 86 (V): HA 4.373 4.373 4.160 0.213 RESID 86 (V): C 172.777 172.777 173.407 -0.630 RESID 86 (V): CA 59.603 59.603 61.046 -1.443 RESID 86 (V): CB 29.573 29.573 34.224 -4.651 RESID 86 (V): H 8.194 8.194 8.047 0.147 RESID 87 (W): N 131.187 131.187 128.313 2.874 RESID 87 (W): HA 5.198 5.198 4.999 0.199 RESID 87 (W): C 173.295 173.295 174.796 -1.501 RESID 87 (W): CA 50.784 50.784 58.015 -7.231 RESID 87 (W): CB 27.746 27.746 31.299 -3.553 RESID 87 (W): H 9.637 9.637 8.390 1.247 RESID 88 (S): N 119.829 119.829 114.344 5.485 RESID 88 (S): HA 3.986 3.986 4.704 -0.718 RESID 88 (S): C 172.375 172.375 174.462 -2.087 RESID 88 (S): CA 55.932 55.932 56.710 -0.778 RESID 88 (S): CB 59.178 59.178 63.208 -4.030 RESID 88 (S): H 9.272 9.272 7.835 1.437 RESID 89 (G): N 101.498 101.498 110.660 -9.162 RESID 89 (G): CA 42.671 42.671 45.374 -2.703 RESID 89 (G): H 7.463 7.463 8.510 -1.047 RESID 90 (Y): N 121.064 121.064 116.514 4.550 RESID 90 (Y): HA 4.216 4.216 5.151 -0.935 RESID 90 (Y): CA 54.090 54.090 54.260 -0.170 RESID 90 (Y): CB 37.195 37.195 36.717 0.478 RESID 90 (Y): H 8.064 8.064 7.755 0.309 RESID 91 (P): HA 4.932 4.932 4.668 0.264 RESID 91 (P): C 171.019 171.019 175.323 -4.304 RESID 91 (P): CA 58.994 58.994 62.835 -3.841 RESID 91 (P): CB 26.493 26.493 29.592 -3.099 RESID 92 (A): N 119.893 119.893 123.158 -3.265 RESID 92 (A): HA 3.451 3.451 4.705 -1.254 RESID 92 (A): C 176.477 176.477 175.969 0.508 RESID 92 (A): CA 49.567 49.567 52.295 -2.728 RESID 92 (A): CB 15.801 15.801 20.959 -5.158 RESID 92 (A): H 7.278 7.278 7.935 -0.657 RESID 93 (T): N 112.992 112.992 112.273 0.719 RESID 93 (T): HA 4.462 4.462 4.568 -0.106 RESID 93 (T): CA 66.871 66.871 58.576 8.295 RESID 93 (T): CB 64.362 64.362 68.562 -4.200 RESID 93 (T): H 6.861 6.861 8.233 -1.372 RESID 94 (P): HA 3.866 3.866 4.187 -0.321 RESID 94 (P): CA 63.021 63.021 64.334 -1.313 RESID 94 (P): CB 29.279 29.279 31.563 -2.284 RESID 95 (I): N 111.298 111.298 117.479 -6.181 RESID 95 (I): HA 3.623 3.623 3.930 -0.307 RESID 95 (I): C 174.264 174.264 177.669 -3.405 RESID 95 (I): CA 57.448 57.448 60.885 -3.437 RESID 95 (I): CB 31.929 31.929 36.650 -4.721 RESID 95 (I): H 7.974 7.974 8.003 -0.029 RESID 96 (K): N 123.045 123.045 121.871 1.174 RESID 96 (K): HA 3.112 3.112 3.888 -0.776 RESID 96 (K): C 174.590 174.590 178.652 -4.062 RESID 96 (K): CA 57.145 57.145 59.740 -2.595 RESID 96 (K): CB 28.845 28.845 31.274 -2.429 RESID 96 (K): H 6.958 6.958 8.190 -1.232 RESID 97 (T): N 113.412 113.412 115.617 -2.205 RESID 97 (T): HA 3.461 3.461 4.023 -0.562 RESID 97 (T): C 173.247 173.247 176.498 -3.251 RESID 97 (T): CA 62.809 62.809 65.585 -2.776 RESID 97 (T): CB 65.654 65.654 68.688 -3.034 RESID 97 (T): H 6.366 6.366 7.651 -1.285 RESID 98 (L): N 121.201 121.201 122.791 -1.590 RESID 98 (L): HA 3.634 3.634 4.101 -0.467 RESID 98 (L): C 174.590 174.590 178.306 -3.716 RESID 98 (L): CA 55.621 55.621 57.364 -1.743 RESID 98 (L): CB 39.895 39.895 41.169 -1.274 RESID 98 (L): H 7.554 7.554 7.611 -0.057 RESID 99 (L): N 118.677 118.677 118.470 0.207 RESID 99 (L): HA 3.702 3.702 3.887 -0.185 RESID 99 (L): C 177.457 177.457 178.273 -0.816 RESID 99 (L): CA 55.179 55.179 57.905 -2.726 RESID 99 (L): CB 38.988 38.988 41.603 -2.615 RESID 99 (L): H 8.160 8.160 8.308 -0.148 RESID 100 (D): N 118.914 118.914 115.581 3.333 RESID 100 (D): HA 4.229 4.229 4.660 -0.431 RESID 100 (D): C 176.585 176.585 177.371 -0.786 RESID 100 (D): CA 54.516 54.516 55.682 -1.166 RESID 100 (D): CB 37.579 37.579 40.943 -3.364 RESID 100 (D): H 7.872 7.872 7.634 0.238 RESID 101 (Q): N 118.135 118.135 118.409 -0.274 RESID 101 (Q): HA 4.160 4.160 4.361 -0.201 RESID 101 (Q): C 174.601 174.601 177.941 -3.340 RESID 101 (Q): CA 54.960 54.960 57.870 -2.910 RESID 101 (Q): CB 25.550 25.550 29.611 -4.061 RESID 101 (Q): H 7.673 7.673 7.723 -0.050 RESID 102 (M): N 118.420 118.420 117.116 1.304 RESID 102 (M): HA 3.826 3.826 4.622 -0.796 RESID 102 (M): C 172.780 172.780 176.888 -4.108 RESID 102 (M): CA 53.428 53.428 56.459 -3.031 RESID 102 (M): CB 31.221 31.221 31.031 0.190 RESID 102 (M): H 7.462 7.462 7.992 -0.530 RESID 103 (K): N 116.066 116.066 119.756 -3.690 RESID 103 (K): HA 3.920 3.920 4.193 -0.273 RESID 103 (K): C 173.922 173.922 177.728 -3.806 RESID 103 (K): CA 56.282 56.282 58.585 -2.303 RESID 103 (K): CB 29.491 29.491 31.837 -2.346 RESID 103 (K): H 6.875 6.875 7.977 -1.102 RESID 104 (N): N 114.987 114.987 114.424 0.563 RESID 104 (N): HA 4.741 4.741 4.777 -0.036 RESID 104 (N): C 172.587 172.587 175.008 -2.421 RESID 104 (N): CA 50.469 50.469 52.419 -1.950 RESID 104 (N): CB 35.822 35.822 39.026 -3.204 RESID 104 (N): H 8.517 8.517 8.003 0.514 RESID 105 (Y): N 122.755 122.755 122.989 -0.234 RESID 105 (Y): HA 4.575 4.575 4.430 0.145 RESID 105 (Y): C 174.260 174.260 175.178 -0.918 RESID 105 (Y): CA 55.493 55.493 60.123 -4.630 RESID 105 (Y): CB 36.064 36.064 39.154 -3.090 RESID 105 (Y): H 8.287 8.287 7.815 0.472 RESID 106 (R): N 128.905 128.905 125.518 3.387 RESID 106 (R): HA 4.273 4.273 4.279 -0.006 RESID 106 (R): CA 53.021 53.021 55.288 -2.267 RESID 106 (R): CB 28.130 28.130 32.767 -4.637 RESID 106 (R): H 8.841 8.841 8.613 0.228 RESID 107 (G): CA 42.497 42.497 44.561 -2.064 RESID 108 (E): N 116.989 116.989 120.254 -3.265 RESID 108 (E): HA 4.631 4.631 4.716 -0.085 RESID 108 (E): CA 53.676 53.676 55.633 -1.957 RESID 108 (E): CB 30.402 30.402 33.731 -3.329 RESID 108 (E): H 7.536 7.536 8.478 -0.942 RESID 109 (V): N 123.416 123.416 123.143 0.273 RESID 109 (V): HA 5.321 5.321 4.981 0.340 RESID 109 (V): CA 57.443 57.443 60.935 -3.492 RESID 109 (V): CB 32.661 32.661 33.345 -0.684 RESID 109 (V): H 8.955 8.955 8.788 0.167 RESID 110 (A): N 127.975 127.975 128.539 -0.564 RESID 110 (A): HA 4.677 4.677 5.067 -0.390 RESID 110 (A): CA 47.441 47.441 49.541 -2.100 RESID 110 (A): CB 18.416 18.416 22.230 -3.813 RESID 110 (A): H 8.860 8.860 8.555 0.305 RESID 111 (S): N 110.482 110.482 116.272 -5.790 RESID 111 (S): HA 5.502 5.502 5.093 0.409 RESID 111 (S): CA 51.630 51.630 57.041 -5.411 RESID 111 (S): CB 62.267 62.267 63.649 -1.382 RESID 111 (S): H 7.484 7.484 8.232 -0.748 RESID 112 (F): N 125.082 125.082 123.399 1.683 RESID 112 (F): HA 6.448 6.448 5.494 0.954 RESID 112 (F): CA 50.434 50.434 55.402 -4.968 RESID 112 (F): CB 40.500 40.500 39.158 1.342 RESID 112 (F): H 8.025 8.025 8.674 -0.649 RESID 113 (F): N 115.872 115.872 118.408 -2.536 RESID 113 (F): HA 5.924 5.924 5.485 0.439 RESID 113 (F): C 173.293 173.293 176.196 -2.903 RESID 113 (F): CA 50.468 50.468 55.021 -4.553 RESID 113 (F): CB 38.393 38.393 41.002 -2.609 RESID 113 (F): H 7.391 7.391 7.702 -0.311 RESID 114 (T): N 108.721 108.721 110.245 -1.524 RESID 114 (T): HA 4.933 4.933 4.625 0.308 RESID 114 (T): C 171.891 171.891 174.396 -2.505 RESID 114 (T): CA 56.815 56.815 61.528 -4.713 RESID 114 (T): CB 67.899 67.899 69.543 -1.644 RESID 114 (T): H 7.951 7.951 8.350 -0.399 RESID 115 (S): N 115.159 115.159 116.937 -1.778 RESID 115 (S): HA 4.608 4.608 4.634 -0.026 RESID 115 (S): C 171.403 171.403 173.053 -1.650 RESID 115 (S): CA 55.570 55.570 57.926 -2.356 RESID 115 (S): CB 61.418 61.418 65.382 -3.964 RESID 115 (S): H 8.229 8.229 7.751 0.478 RESID 116 (A): N 127.211 127.211 124.272 2.939 RESID 116 (A): HA 4.456 4.456 4.892 -0.436 RESID 116 (A): C 175.758 175.758 178.058 -2.300 RESID 116 (A): CA 49.816 49.816 52.086 -2.270 RESID 116 (A): CB 16.831 16.831 19.997 -3.166 RESID 116 (A): H 8.813 8.813 8.300 0.513 RESID 117 (G): N 108.099 108.099 108.559 -0.460 RESID 117 (G): C 171.805 171.805 175.803 -3.998 RESID 117 (G): CA 42.869 42.869 47.433 -4.564 RESID 117 (G): H 8.685 8.685 8.938 -0.253 RESID 118 (T): N 111.284 111.284 108.508 2.776 RESID 118 (T): HA 4.343 4.343 4.376 -0.033 RESID 118 (T): C 171.769 171.769 173.707 -1.938 RESID 118 (T): CA 58.933 58.933 61.693 -2.760 RESID 118 (T): CB 67.304 67.304 70.284 -2.980 RESID 118 (T): H 7.998 7.998 8.229 -0.231 RESID 119 (N): N 120.253 120.253 119.429 0.824 RESID 119 (N): HA 4.703 4.703 4.915 -0.212 RESID 119 (N): C 172.353 172.353 174.233 -1.880 RESID 119 (N): CA 50.228 50.228 53.502 -3.274 RESID 119 (N): CB 35.376 35.376 40.142 -4.766 RESID 119 (N): H 8.381 8.381 8.040 0.341 RESID 120 (H): HA 4.086 4.086 4.490 -0.404 RESID 120 (H): C 173.395 173.395 176.076 -2.681 RESID 120 (H): CA 55.139 55.139 56.155 -1.016 RESID 120 (H): CB 28.422 28.422 31.085 -2.663 RESID 121 (K): N 119.527 119.527 120.734 -1.207 RESID 121 (K): HA 3.780 3.780 3.739 0.041 RESID 121 (K): C 176.053 176.053 177.882 -1.829 RESID 121 (K): CA 56.963 56.963 58.994 -2.031 RESID 121 (K): CB 29.660 29.660 31.605 -1.945 RESID 121 (K): H 8.106 8.106 8.611 -0.505 RESID 122 (A): N 121.585 121.585 121.552 0.033 RESID 122 (A): HA 3.721 3.721 3.717 0.004 RESID 122 (A): C 175.128 175.128 178.850 -3.722 RESID 122 (A): CA 51.591 51.591 54.100 -2.509 RESID 122 (A): CB 15.704 15.704 17.634 -1.930 RESID 122 (A): H 7.702 7.702 7.748 -0.046 RESID 123 (Y): N 118.803 118.803 120.350 -1.547 RESID 123 (Y): HA 3.366 3.366 3.929 -0.563 RESID 123 (Y): CA 60.091 60.091 61.265 -1.174 RESID 123 (Y): CB 35.102 35.102 38.056 -2.954 RESID 123 (Y): H 7.366 7.366 7.437 -0.071 RESID 124 (V): N 117.530 117.530 117.185 0.345 RESID 124 (V): HA 3.199 3.199 3.590 -0.391 RESID 124 (V): C 175.375 175.375 178.161 -2.786 RESID 124 (V): CA 64.583 64.583 66.834 -2.251 RESID 124 (V): CB 29.203 29.203 30.692 -1.489 RESID 124 (V): H 7.757 7.757 7.646 0.111 RESID 125 (S): N 114.023 114.023 114.036 -0.013 RESID 125 (S): HA 4.035 4.035 4.111 -0.076 RESID 125 (S): C 174.636 174.636 176.404 -1.768 RESID 125 (S): CA 58.885 58.885 61.548 -2.663 RESID 125 (S): CB 59.666 59.666 63.077 -3.411 RESID 125 (S): H 7.622 7.622 7.715 -0.093 RESID 126 (H): N 119.457 119.457 120.526 -1.069 RESID 126 (H): HA 4.196 4.196 4.043 0.153 RESID 126 (H): C 172.942 172.942 177.681 -4.739 RESID 126 (H): CA 54.918 54.918 58.158 -3.240 RESID 126 (H): CB 26.079 26.079 29.705 -3.626 RESID 126 (H): H 8.067 8.067 8.030 0.037 RESID 127 (F): N 120.628 120.628 119.861 0.767 RESID 127 (F): HA 3.199 3.199 3.929 -0.730 RESID 127 (F): C 173.515 173.515 177.199 -3.684 RESID 127 (F): CA 60.681 60.681 59.229 1.452 RESID 127 (F): CB 36.367 36.367 38.487 -2.120 RESID 127 (F): H 9.083 9.083 8.405 0.678 RESID 128 (N): N 114.858 114.858 118.432 -3.574 RESID 128 (N): HA 4.078 4.078 4.020 0.058 RESID 128 (N): C 175.338 175.338 177.160 -1.822 RESID 128 (N): CA 54.250 54.250 56.707 -2.457 RESID 128 (N): CB 36.021 36.021 38.082 -2.061 RESID 128 (N): H 7.858 7.858 7.557 0.301 RESID 129 (E): N 119.811 119.811 117.914 1.897 RESID 129 (E): HA 4.041 4.041 4.159 -0.118 RESID 129 (E): C 176.941 176.941 178.231 -1.290 RESID 129 (E): CA 56.632 56.632 58.706 -2.074 RESID 129 (E): CB 26.938 26.938 29.252 -2.314 RESID 129 (E): H 7.569 7.569 7.830 -0.261 RESID 130 (W): N 120.585 120.585 117.519 3.066 RESID 130 (W): HA 4.472 4.472 4.779 -0.307 RESID 130 (W): C 174.262 174.262 175.511 -1.249 RESID 130 (W): CA 54.673 54.673 55.587 -0.914 RESID 130 (W): CB 26.956 26.956 28.848 -1.892 RESID 130 (W): H 7.964 7.964 7.435 0.529 RESID 131 (A): N 120.522 120.522 120.810 -0.288 RESID 131 (A): HA 3.947 3.947 4.398 -0.451 RESID 131 (A): C 172.489 172.489 176.207 -3.718 RESID 131 (A): CA 48.580 48.580 51.815 -3.235 RESID 131 (A): CB 16.539 16.539 20.275 -3.736 RESID 131 (A): H 8.114 8.114 7.714 0.400 RESID 132 (D): N 117.666 117.666 121.258 -3.592 RESID 132 (D): HA 4.206 4.206 4.297 -0.091 RESID 132 (D): C 173.779 173.779 176.762 -2.983 RESID 132 (D): CA 54.313 54.313 55.630 -1.317 RESID 132 (D): CB 39.456 39.456 39.106 0.350 RESID 132 (D): H 6.768 6.768 8.044 -1.276 RESID 133 (G): N 114.922 114.922 111.099 3.823 RESID 133 (G): C 172.101 172.101 174.242 -2.141 RESID 133 (G): CA 42.509 42.509 44.808 -2.299 RESID 133 (G): H 8.645 8.645 7.536 1.109 RESID 134 (L): N 120.101 120.101 121.572 -1.471 RESID 134 (L): HA 4.462 4.462 4.733 -0.271 RESID 134 (L): C 174.098 174.098 175.650 -1.552 RESID 134 (L): CA 51.084 51.084 53.891 -2.807 RESID 134 (L): CB 40.509 40.509 44.013 -3.504 RESID 134 (L): H 8.049 8.049 7.578 0.471 RESID 135 (N): N 119.258 119.258 121.076 -1.818 RESID 135 (N): HA 4.639 4.639 4.776 -0.137 RESID 135 (N): C 170.564 170.564 174.156 -3.592 RESID 135 (N): CA 49.253 49.253 53.143 -3.890 RESID 135 (N): CB 33.618 33.618 38.649 -5.031 RESID 135 (N): H 8.567 8.567 8.776 -0.209 RESID 136 (V): N 125.460 125.460 126.035 -0.575 RESID 136 (V): HA 4.596 4.596 4.863 -0.267 RESID 136 (V): C 175.318 175.318 176.530 -1.212 RESID 136 (V): CA 58.722 58.722 62.021 -3.299 RESID 136 (V): CB 29.299 29.299 33.264 -3.965 RESID 136 (V): H 7.660 7.660 8.224 -0.564 RESID 137 (I): N 122.021 122.021 122.278 -0.257 RESID 137 (I): HA 4.428 4.428 4.833 -0.405 RESID 137 (I): C 173.943 173.943 175.463 -1.520 RESID 137 (I): CA 58.958 58.958 59.795 -0.837 RESID 137 (I): CB 36.169 36.169 38.932 -2.764 RESID 137 (I): H 9.151 9.151 8.426 0.725 RESID 138 (G): N 108.192 108.192 108.983 -0.791 RESID 138 (G): CA 43.494 43.494 46.090 -2.596 RESID 138 (G): H 6.675 6.675 7.551 -0.876 RESID 139 (V): N 119.673 119.673 120.455 -0.782 RESID 139 (V): HA 5.320 5.320 4.566 0.754 RESID 139 (V): C 172.291 172.291 174.644 -2.353 RESID 139 (V): CA 58.209 58.209 61.980 -3.771 RESID 139 (V): CB 32.639 32.639 33.049 -0.410 RESID 139 (V): H 8.158 8.158 8.819 -0.661 RESID 140 (A): N 127.104 127.104 129.628 -2.524 RESID 140 (A): HA 4.596 4.596 4.983 -0.387 RESID 140 (A): C 171.057 171.057 174.663 -3.606 RESID 140 (A): CA 48.883 48.883 50.963 -2.080 RESID 140 (A): CB 21.428 21.428 22.150 -0.722 RESID 140 (A): H 9.145 9.145 8.371 0.774 RESID 141 (R): N 118.828 118.828 117.393 1.435 RESID 141 (R): HA 2.740 2.740 4.365 -1.625 RESID 141 (R): C 173.524 173.524 176.380 -2.856 RESID 141 (R): CA 51.886 51.886 54.756 -2.870 RESID 141 (R): CB 28.454 28.454 31.217 -2.763 RESID 141 (R): H 7.759 7.759 8.192 -0.433 RESID 142 (D): N 125.557 125.557 119.777 5.780 RESID 142 (D): HA 3.779 3.779 4.305 -0.526 RESID 142 (D): C 169.292 169.292 175.610 -6.318 RESID 142 (D): CA 53.622 53.622 55.879 -2.257 RESID 142 (D): CB 37.080 37.080 40.246 -3.166 RESID 142 (D): H 9.087 9.087 8.406 0.681 RESID 143 (D): N 119.094 119.094 117.752 1.342 RESID 143 (D): HA 4.254 4.254 4.633 -0.379 RESID 143 (D): C 175.557 175.557 175.359 0.198 RESID 143 (D): CA 49.079 49.079 53.758 -4.679 RESID 143 (D): CB 36.442 36.442 39.743 -3.301 RESID 143 (D): H 8.175 8.175 8.509 -0.334 RESID 144 (S): N 115.438 115.438 115.886 -0.448 RESID 144 (S): HA 3.745 3.745 4.418 -0.673 RESID 144 (S): C 172.820 172.820 174.264 -1.444 RESID 144 (S): CA 59.336 59.336 58.350 0.986 RESID 144 (S): CB 60.839 60.839 63.756 -2.917 RESID 144 (S): H 7.742 7.742 8.062 -0.320 RESID 145 (E): N 119.631 119.631 120.256 -0.625 RESID 145 (E): HA 4.319 4.319 4.226 0.093 RESID 145 (E): C 171.927 171.927 176.346 -4.419 RESID 145 (E): CA 52.084 52.084 55.633 -3.549 RESID 145 (E): CB 26.774 26.774 29.711 -2.937 RESID 145 (E): H 7.924 7.924 8.096 -0.172 RESID 146 (V): N 118.791 118.791 122.065 -3.274 RESID 146 (V): HA 2.956 2.956 3.670 -0.714 RESID 146 (V): C 174.582 174.582 176.755 -2.173 RESID 146 (V): CA 64.078 64.078 65.224 -1.146 RESID 146 (V): CB 29.140 29.140 31.484 -2.344 RESID 146 (V): H 6.393 6.393 7.746 -1.353 RESID 147 (D): N 119.410 119.410 117.464 1.946 RESID 147 (D): HA 4.070 4.070 4.406 -0.336 RESID 147 (D): C 174.774 174.774 176.927 -2.153 RESID 147 (D): CA 54.322 54.322 56.159 -1.837 RESID 147 (D): CB 37.204 37.204 40.602 -3.398 RESID 147 (D): H 8.393 8.393 8.596 -0.203 RESID 148 (K): N 119.422 119.422 117.002 2.420 RESID 148 (K): HA 3.951 3.951 4.461 -0.510 RESID 148 (K): C 176.410 176.410 178.452 -2.042 RESID 148 (K): CA 55.736 55.736 56.989 -1.253 RESID 148 (K): CB 29.576 29.576 33.763 -4.187 RESID 148 (K): H 7.078 7.078 7.388 -0.309 RESID 149 (W): N 118.168 118.168 123.074 -4.906 RESID 149 (W): HA 4.601 4.601 4.866 -0.265 RESID 149 (W): C 174.199 174.199 176.362 -2.163 RESID 149 (W): CA 53.795 53.795 55.978 -2.183 RESID 149 (W): CB 27.011 27.011 26.704 0.307 RESID 149 (W): H 7.914 7.914 7.766 0.148 RESID 150 (S): N 109.636 109.636 112.514 -2.878 RESID 150 (S): HA 4.242 4.242 4.553 -0.311 RESID 150 (S): C 170.173 170.173 172.897 -2.724 RESID 150 (S): CA 56.912 56.912 58.910 -1.998 RESID 150 (S): CB 62.087 62.087 64.184 -2.097 RESID 150 (S): H 7.814 7.814 8.528 -0.714 N HA C CA CB H RESID 3 (A): 0.178 -0.027 -1.126 -2.829 -3.144 0.167 RESID 4 (K): -4.152 -0.116 -1.694 -1.986 -0.771 -0.093 RESID 5 (K): 5.402 -0.395 -1.762 -0.677 -5.015 1.891 RESID 6 (T): 11.486 0.030 -3.954 -0.826 -3.783 -0.104 RESID 7 (L): 6.289 -0.307 ----- -4.296 -5.856 -0.112 RESID 8 (I): 3.465 0.192 ----- -3.317 -3.230 0.362 RESID 9 (L): -1.866 0.499 ----- -3.529 0.357 0.926 RESID 10 (Y): -8.328 0.471 ----- -2.242 -0.367 -0.503 RESID 11 (Y): -5.161 0.118 ----- -3.921 1.213 -0.553 RESID 14 (S): ----- ----- ----- -5.019 -0.613 ----- RESID 15 (G): -6.072 ----- ----- -1.810 ----- -0.552 RESID 17 (T): ----- -0.206 ----- 0.882 -4.329 ----- RESID 18 (K): ----- -0.908 -4.482 -2.492 -2.774 ----- RESID 19 (K): -1.364 -0.065 -1.968 -2.612 -2.038 -0.163 RESID 20 (M): 2.195 0.037 -3.334 -3.584 -4.390 -0.039 RESID 21 (A): 1.269 -0.739 -2.378 -1.094 -2.645 0.896 RESID 22 (E): -2.257 -0.185 -2.408 -2.878 -2.742 0.112 RESID 23 (K): 4.121 -0.209 -2.123 -1.990 -2.599 0.341 RESID 24 (I): 2.870 -0.336 -3.046 -0.983 -2.686 1.030 RESID 25 (N): 0.588 -0.157 -3.978 -3.701 -0.225 0.331 RESID 26 (S): -1.376 -0.314 -2.883 -2.222 -2.324 -0.267 RESID 27 (E): 0.452 -0.263 -3.010 -2.484 -3.572 -0.402 RESID 28 (I): -2.180 -0.101 -2.535 -2.289 -5.070 -0.021 RESID 29 (K): 4.305 -0.238 -2.318 -1.401 -3.283 -0.090 RESID 30 (D): -2.448 0.003 -2.395 -1.570 -3.545 0.066 RESID 31 (S): 0.662 0.007 -1.994 -1.812 -2.327 0.387 RESID 32 (E): 2.433 0.056 -2.858 -3.630 -2.812 -0.276 RESID 33 (L): 4.024 0.172 -2.675 -2.884 -0.437 -0.088 RESID 34 (K): 1.649 -0.183 -5.201 -1.934 -2.424 0.280 RESID 35 (E): 1.862 -0.696 -1.974 -2.757 -1.651 -0.251 RESID 36 (V): 2.871 -0.709 -3.303 -1.236 -2.979 0.300 RESID 37 (K): -2.086 0.434 ----- -2.727 -2.148 -0.729 RESID 38 (V): -2.475 -0.163 -2.046 -1.604 -1.660 0.485 RESID 39 (S): 0.276 -0.118 -1.095 -3.139 -2.934 0.185 RESID 40 (E): 7.618 0.314 -2.384 -2.443 -2.752 0.315 RESID 41 (G): 4.938 ----- ----- -3.172 ----- 0.268 RESID 44 (D): -0.289 ----- ----- ----- 1.364 0.551 RESID 45 (A): ----- 0.056 ----- -1.392 -1.633 ----- RESID 47 (M): ----- ----- ----- -0.045 -6.926 ----- RESID 48 (Y): 3.310 -0.328 -3.142 -1.782 -4.567 -0.436 RESID 49 (K): -0.928 ----- ----- ----- ----- -0.575 RESID 50 (T): 0.937 ----- ----- ----- -0.675 -0.983 RESID 51 (S): 2.335 -0.976 -3.298 -3.186 -4.641 -0.102 RESID 54 (A): -3.754 -0.130 ----- -2.744 -2.600 -0.179 RESID 55 (L): -1.395 -0.359 ----- -0.240 -1.259 -0.209 RESID 58 (I): ----- -0.414 ----- -0.710 -4.063 ----- RESID 59 (Q): -2.205 -0.391 ----- -1.253 -2.697 0.540 RESID 60 (G): -4.375 ----- ----- -2.018 ----- -0.936 RESID 61 (N): -0.888 -0.422 ----- -0.501 -4.968 0.232 RESID 64 (F): 0.853 -0.636 ----- -2.384 -3.989 0.969 RESID 65 (P): ----- -0.365 -2.849 -2.472 -3.258 ----- RESID 66 (E): 1.683 -0.150 -3.059 -2.291 -3.434 -0.256 RESID 67 (I): -0.160 0.333 -2.885 -3.115 -1.119 0.161 RESID 68 (Q): 1.442 -0.273 -2.465 -2.474 -5.692 0.239 RESID 69 (L): 8.999 -0.266 -2.241 -2.397 -0.846 -0.215 RESID 70 (D): 3.260 -0.324 ----- -1.629 -3.688 -0.270 RESID 71 (N): -1.838 -0.410 -2.819 -1.787 -2.519 -0.073 RESID 72 (I): -0.560 -0.383 -2.927 -3.540 -1.667 -0.017 RESID 73 (D): -1.486 0.020 -2.381 -3.131 -4.851 -0.250 RESID 74 (Y): -0.578 -0.470 -3.803 -0.479 -2.976 -0.719 RESID 75 (N): -6.347 0.231 -3.477 -2.522 -2.361 -0.640 RESID 76 (N): 0.349 -0.253 -2.407 -2.325 -3.150 -0.257 RESID 77 (Y): 1.543 -0.316 -2.476 -2.090 -4.229 0.127 RESID 78 (D): 1.325 -0.354 -2.441 -0.481 -3.722 0.239 RESID 79 (L): 2.120 -0.000 -3.512 -3.215 -3.107 -0.164 RESID 80 (I): 1.145 0.398 -2.440 -2.912 -2.291 -0.532 RESID 81 (L): -1.555 0.009 -3.019 -3.634 -2.425 0.305 RESID 82 (I): 1.131 0.112 -1.182 -3.370 -3.973 0.772 RESID 83 (G): 8.102 ----- ----- -2.330 ----- 0.726 RESID 84 (S): -0.428 0.007 ----- -4.182 -2.076 -0.011 RESID 85 (P): ----- 0.601 -1.581 -3.064 -1.769 ----- RESID 86 (V): 0.900 0.213 -0.630 -1.443 -4.651 0.147 RESID 87 (W): 2.874 0.199 -1.501 -7.231 -3.553 1.247 RESID 88 (S): 5.485 -0.718 -2.087 -0.778 -4.030 1.437 RESID 89 (G): -9.162 ----- ----- -2.703 ----- -1.047 RESID 90 (Y): 4.550 -0.935 ----- -0.170 0.478 0.309 RESID 91 (P): ----- 0.264 -4.304 -3.841 -3.099 ----- RESID 92 (A): -3.265 -1.254 0.508 -2.728 -5.158 -0.657 RESID 93 (T): 0.719 -0.106 ----- 8.295 -4.200 -1.372 RESID 94 (P): ----- -0.321 ----- -1.313 -2.284 ----- RESID 95 (I): -6.181 -0.307 -3.405 -3.437 -4.721 -0.029 RESID 96 (K): 1.174 -0.776 -4.062 -2.595 -2.429 -1.232 RESID 97 (T): -2.205 -0.562 -3.251 -2.776 -3.034 -1.285 RESID 98 (L): -1.590 -0.467 -3.716 -1.743 -1.274 -0.057 RESID 99 (L): 0.207 -0.185 -0.816 -2.726 -2.615 -0.148 RESID 100 (D): 3.333 -0.431 -0.786 -1.166 -3.364 0.238 RESID 101 (Q): -0.274 -0.201 -3.340 -2.910 -4.061 -0.050 RESID 102 (M): 1.304 -0.796 -4.108 -3.031 0.190 -0.530 RESID 103 (K): -3.690 -0.273 -3.806 -2.303 -2.346 -1.102 RESID 104 (N): 0.563 -0.036 -2.421 -1.950 -3.204 0.514 RESID 105 (Y): -0.234 0.145 -0.918 -4.630 -3.090 0.472 RESID 106 (R): 3.387 -0.006 ----- -2.267 -4.637 0.228 RESID 107 (G): ----- ----- ----- -2.064 ----- ----- RESID 108 (E): -3.265 -0.085 ----- -1.957 -3.329 -0.942 RESID 109 (V): 0.273 0.340 ----- -3.492 -0.684 0.167 RESID 110 (A): -0.564 -0.390 ----- -2.100 -3.813 0.305 RESID 111 (S): -5.790 0.409 ----- -5.411 -1.382 -0.748 RESID 112 (F): 1.683 0.954 ----- -4.968 1.342 -0.649 RESID 113 (F): -2.536 0.439 -2.903 -4.553 -2.609 -0.311 RESID 114 (T): -1.524 0.308 -2.505 -4.713 -1.644 -0.399 RESID 115 (S): -1.778 -0.026 -1.650 -2.356 -3.964 0.478 RESID 116 (A): 2.939 -0.436 -2.300 -2.270 -3.166 0.513 RESID 117 (G): -0.460 ----- -3.998 -4.564 ----- -0.253 RESID 118 (T): 2.776 -0.033 -1.938 -2.760 -2.980 -0.231 RESID 119 (N): 0.824 -0.212 -1.880 -3.274 -4.766 0.341 RESID 120 (H): ----- -0.404 -2.681 -1.016 -2.663 ----- RESID 121 (K): -1.207 0.041 -1.829 -2.031 -1.945 -0.505 RESID 122 (A): 0.033 0.004 -3.722 -2.509 -1.930 -0.046 RESID 123 (Y): -1.547 -0.563 ----- -1.174 -2.954 -0.071 RESID 124 (V): 0.345 -0.391 -2.786 -2.251 -1.489 0.111 RESID 125 (S): -0.013 -0.076 -1.768 -2.663 -3.411 -0.093 RESID 126 (H): -1.069 0.153 -4.739 -3.240 -3.626 0.037 RESID 127 (F): 0.767 -0.730 -3.684 1.452 -2.120 0.678 RESID 128 (N): -3.574 0.058 -1.822 -2.457 -2.061 0.301 RESID 129 (E): 1.897 -0.118 -1.290 -2.074 -2.314 -0.261 RESID 130 (W): 3.066 -0.307 -1.249 -0.914 -1.892 0.529 RESID 131 (A): -0.288 -0.451 -3.718 -3.235 -3.736 0.400 RESID 132 (D): -3.592 -0.091 -2.983 -1.317 0.350 -1.276 RESID 133 (G): 3.823 ----- -2.141 -2.299 ----- 1.109 RESID 134 (L): -1.471 -0.271 -1.552 -2.807 -3.504 0.471 RESID 135 (N): -1.818 -0.137 -3.592 -3.890 -5.031 -0.209 RESID 136 (V): -0.575 -0.267 -1.212 -3.299 -3.965 -0.564 RESID 137 (I): -0.257 -0.405 -1.520 -0.837 -2.764 0.725 RESID 138 (G): -0.791 ----- ----- -2.596 ----- -0.876 RESID 139 (V): -0.782 0.754 -2.353 -3.771 -0.410 -0.661 RESID 140 (A): -2.524 -0.387 -3.606 -2.080 -0.722 0.774 RESID 141 (R): 1.435 -1.625 -2.856 -2.870 -2.763 -0.433 RESID 142 (D): 5.780 -0.526 -6.318 -2.257 -3.166 0.681 RESID 143 (D): 1.342 -0.379 0.198 -4.679 -3.301 -0.334 RESID 144 (S): -0.448 -0.673 -1.444 0.986 -2.917 -0.320 RESID 145 (E): -0.625 0.093 -4.419 -3.549 -2.937 -0.172 RESID 146 (V): -3.274 -0.714 -2.173 -1.146 -2.344 -1.353 RESID 147 (D): 1.946 -0.336 -2.153 -1.837 -3.398 -0.203 RESID 148 (K): 2.420 -0.510 -2.042 -1.253 -4.187 -0.309 RESID 149 (W): -4.906 -0.265 -2.163 -2.183 0.307 0.148 RESID 150 (S): -2.878 -0.311 -2.724 -1.998 -2.097 -0.714 DATA CS_STAT_INFO N RMS: 3.274 ppm Count: 124 Average Difference: -0.182 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 123 Average Difference: 0.196 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 2.811 ppm Count: 98 Average Difference: 2.587 +/- 1.107 ppm DATA CS_STAT_INFO CA RMS: 2.815 ppm Count: 134 Average Difference: 2.337 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 3.121 ppm Count: 127 Average Difference: 2.726 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 124 Average Difference: 0.040 +/- 0.584 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.394 -0.978 RESID 2 (M): CA 52.847 52.847 53.594 -0.748 RESID 2 (M): CB 30.672 30.672 34.946 -4.274 RESID 3 (A): N 125.563 125.563 128.238 -2.675 RESID 3 (A): HA 4.372 4.372 4.653 -0.281 RESID 3 (A): C 174.728 174.728 176.070 -1.342 RESID 3 (A): CA 49.348 49.348 52.305 -2.957 RESID 3 (A): CB 16.935 16.935 20.055 -3.120 RESID 3 (A): H 8.342 8.342 8.480 -0.138 RESID 4 (K): N 121.767 121.767 123.590 -1.823 RESID 4 (K): HA 4.230 4.230 4.392 -0.162 RESID 4 (K): C 174.577 174.577 175.804 -1.227 RESID 4 (K): CA 53.989 53.989 56.366 -2.377 RESID 4 (K): CB 31.555 31.555 33.022 -1.467 RESID 4 (K): H 8.500 8.500 8.166 0.334 RESID 5 (K): N 129.654 129.654 123.030 6.624 RESID 5 (K): HA 4.526 4.526 4.710 -0.184 RESID 5 (K): C 174.731 174.731 175.970 -1.239 RESID 5 (K): CA 54.746 54.746 54.947 -0.201 RESID 5 (K): CB 29.894 29.894 35.260 -5.366 RESID 5 (K): H 10.035 10.035 8.476 1.559 RESID 6 (T): N 126.212 126.212 115.491 10.721 RESID 6 (T): HA 5.654 5.654 5.377 0.277 RESID 6 (T): C 169.897 169.897 172.972 -3.075 RESID 6 (T): CA 60.647 60.647 61.672 -1.025 RESID 6 (T): CB 68.152 68.152 72.255 -4.103 RESID 6 (T): H 8.557 8.557 8.883 -0.326 RESID 7 (L): N 130.776 130.776 125.485 5.291 RESID 7 (L): HA 4.619 4.619 4.957 -0.338 RESID 7 (L): CA 50.096 50.096 53.387 -3.291 RESID 7 (L): CB 41.043 41.043 46.177 -5.134 RESID 7 (L): H 8.610 8.610 8.435 0.175 RESID 8 (I): N 127.175 127.175 125.150 2.025 RESID 8 (I): HA 4.856 4.856 4.684 0.172 RESID 8 (I): CA 57.392 57.392 60.481 -3.089 RESID 8 (I): CB 36.864 36.864 38.785 -1.921 RESID 8 (I): H 9.263 9.263 8.842 0.421 RESID 9 (L): N 127.117 127.117 128.176 -1.059 RESID 9 (L): HA 5.696 5.696 4.764 0.932 RESID 9 (L): CA 49.952 49.952 53.944 -3.992 RESID 9 (L): CB 43.827 43.827 43.109 0.718 RESID 9 (L): H 9.262 9.262 8.065 1.197 RESID 10 (Y): N 113.544 113.544 117.899 -4.355 RESID 10 (Y): HA 5.531 5.531 5.098 0.433 RESID 10 (Y): CA 52.829 52.829 55.123 -2.294 RESID 10 (Y): CB 38.615 38.615 40.637 -2.022 RESID 10 (Y): H 7.425 7.425 7.858 -0.433 RESID 11 (Y): N 121.235 121.235 123.583 -2.348 RESID 11 (Y): HA 4.810 4.810 5.038 -0.228 RESID 11 (Y): CA 53.889 53.889 58.549 -4.660 RESID 11 (Y): CB 40.467 40.467 36.414 4.053 RESID 11 (Y): H 7.781 7.781 9.195 -1.414 RESID 14 (S): CA 54.675 54.675 58.037 -3.362 RESID 14 (S): CB 61.621 61.621 64.651 -3.030 RESID 15 (G): N 110.420 110.420 110.308 0.112 RESID 15 (G): CA 43.727 43.727 44.256 -0.529 RESID 15 (G): H 7.757 7.757 7.601 0.156 RESID 17 (T): HA 4.122 4.122 4.136 -0.014 RESID 17 (T): CA 64.748 64.748 64.185 0.563 RESID 17 (T): CB 64.532 64.532 68.932 -4.400 RESID 18 (K): HA 2.918 2.918 3.539 -0.621 RESID 18 (K): C 173.812 173.812 178.158 -4.346 RESID 18 (K): CA 57.003 57.003 59.801 -2.798 RESID 18 (K): CB 29.768 29.768 32.255 -2.487 RESID 19 (K): N 116.699 116.699 117.159 -0.460 RESID 19 (K): HA 3.948 3.948 4.018 -0.070 RESID 19 (K): C 177.221 177.221 178.916 -1.695 RESID 19 (K): CA 56.421 56.421 58.796 -2.375 RESID 19 (K): CB 29.634 29.634 31.830 -2.196 RESID 19 (K): H 7.476 7.476 8.175 -0.699 RESID 20 (M): N 118.946 118.946 117.702 1.244 RESID 20 (M): HA 4.474 4.474 4.507 -0.033 RESID 20 (M): C 173.826 173.826 175.275 -1.449 RESID 20 (M): CA 52.285 52.285 53.752 -1.467 RESID 20 (M): CB 26.921 26.921 30.688 -3.767 RESID 20 (M): H 7.457 7.457 7.965 -0.508 RESID 21 (A): N 123.375 123.375 120.949 2.426 RESID 21 (A): HA 3.552 3.552 4.570 -1.018 RESID 21 (A): C 176.542 176.542 178.953 -2.411 RESID 21 (A): CA 52.651 52.651 53.233 -0.582 RESID 21 (A): CB 16.282 16.282 19.738 -3.456 RESID 21 (A): H 8.549 8.549 7.511 1.038 RESID 22 (E): N 116.906 116.906 119.792 -2.886 RESID 22 (E): HA 3.673 3.673 3.949 -0.276 RESID 22 (E): C 176.658 176.658 178.999 -2.341 RESID 22 (E): CA 56.605 56.605 59.440 -2.835 RESID 22 (E): CB 26.649 26.649 29.542 -2.893 RESID 22 (E): H 8.085 8.085 7.907 0.178 RESID 23 (K): N 123.301 123.301 119.481 3.820 RESID 23 (K): HA 3.820 3.820 3.999 -0.179 RESID 23 (K): C 177.363 177.363 179.157 -1.794 RESID 23 (K): CA 56.971 56.971 59.275 -2.304 RESID 23 (K): CB 29.531 29.531 32.065 -2.534 RESID 23 (K): H 7.703 7.703 7.628 0.075 RESID 24 (I): N 121.894 121.894 118.206 3.688 RESID 24 (I): HA 3.296 3.296 3.851 -0.555 RESID 24 (I): C 174.944 174.944 178.444 -3.500 RESID 24 (I): CA 63.233 63.233 64.320 -1.087 RESID 24 (I): CB 34.744 34.744 37.503 -2.759 RESID 24 (I): H 8.458 8.458 7.885 0.573 RESID 25 (N): N 118.580 118.580 118.646 -0.066 RESID 25 (N): HA 4.234 4.234 4.369 -0.135 RESID 25 (N): C 173.567 173.567 177.210 -3.643 RESID 25 (N): CA 52.324 52.324 55.916 -3.592 RESID 25 (N): CB 38.183 38.183 38.646 -0.463 RESID 25 (N): H 8.273 8.273 8.085 0.188 RESID 26 (S): N 112.132 112.132 112.566 -0.434 RESID 26 (S): HA 4.148 4.148 4.416 -0.268 RESID 26 (S): C 172.083 172.083 174.953 -2.870 RESID 26 (S): CA 57.865 57.865 59.826 -1.961 RESID 26 (S): CB 60.816 60.816 62.764 -1.948 RESID 26 (S): H 7.444 7.444 7.895 -0.451 RESID 27 (E): N 120.080 120.080 118.776 1.304 RESID 27 (E): HA 4.100 4.100 4.458 -0.358 RESID 27 (E): C 173.647 173.647 175.563 -1.916 RESID 27 (E): CA 54.202 54.202 56.315 -2.113 RESID 27 (E): CB 26.884 26.884 31.810 -4.926 RESID 27 (E): H 7.453 7.453 7.781 -0.328 RESID 28 (I): N 118.759 118.759 119.657 -0.898 RESID 28 (I): HA 4.204 4.204 4.454 -0.250 RESID 28 (I): C 172.474 172.474 175.209 -2.735 RESID 28 (I): CA 57.747 57.747 59.893 -2.146 RESID 28 (I): CB 35.798 35.798 41.476 -5.678 RESID 28 (I): H 7.258 7.258 7.385 -0.127 RESID 29 (K): N 130.618 130.618 127.772 2.846 RESID 29 (K): HA 4.005 4.005 4.214 -0.209 RESID 29 (K): C 174.375 174.375 176.250 -1.875 RESID 29 (K): CA 55.659 55.659 57.183 -1.524 RESID 29 (K): CB 29.560 29.560 32.906 -3.346 RESID 29 (K): H 8.588 8.588 8.435 0.153 RESID 30 (D): N 119.366 119.366 121.305 -1.939 RESID 30 (D): HA 4.402 4.402 4.375 0.027 RESID 30 (D): C 172.580 172.580 175.268 -2.688 RESID 30 (D): CA 53.624 53.624 55.164 -1.540 RESID 30 (D): CB 36.828 36.828 40.329 -3.501 RESID 30 (D): H 8.940 8.940 8.933 0.007 RESID 31 (S): N 114.035 114.035 113.256 0.779 RESID 31 (S): HA 4.781 4.781 4.836 -0.055 RESID 31 (S): C 171.136 171.136 174.718 -3.582 RESID 31 (S): CA 55.638 55.638 58.429 -2.792 RESID 31 (S): CB 62.388 62.388 64.780 -2.392 RESID 31 (S): H 8.030 8.030 7.746 0.284 RESID 32 (E): N 121.406 121.406 121.230 0.176 RESID 32 (E): HA 4.735 4.735 4.685 0.050 RESID 32 (E): C 171.205 171.205 174.279 -3.074 RESID 32 (E): CA 52.069 52.069 55.362 -3.293 RESID 32 (E): CB 30.890 30.890 33.624 -2.734 RESID 32 (E): H 8.188 8.188 8.386 -0.198 RESID 33 (L): N 126.143 126.143 122.022 4.121 RESID 33 (L): HA 5.285 5.285 4.966 0.319 RESID 33 (L): C 173.401 173.401 176.064 -2.663 RESID 33 (L): CA 51.334 51.334 53.905 -2.571 RESID 33 (L): CB 43.623 43.623 44.301 -0.678 RESID 33 (L): H 8.627 8.627 8.569 0.058 RESID 34 (K): N 127.122 127.122 125.196 1.926 RESID 34 (K): HA 4.599 4.599 4.524 0.075 RESID 34 (K): C 169.644 169.644 174.006 -4.362 RESID 34 (K): CA 52.353 52.353 54.366 -2.013 RESID 34 (K): CB 34.172 34.172 36.282 -2.111 RESID 34 (K): H 9.399 9.399 8.037 1.362 RESID 35 (E): N 122.766 122.766 123.103 -0.337 RESID 35 (E): HA 3.358 3.358 4.248 -0.890 RESID 35 (E): C 172.875 172.875 175.933 -3.058 RESID 35 (E): CA 52.640 52.640 55.700 -3.060 RESID 35 (E): CB 29.268 29.268 30.604 -1.336 RESID 35 (E): H 8.166 8.166 8.489 -0.323 RESID 36 (V): N 126.674 126.674 125.367 1.307 RESID 36 (V): HA 3.861 3.861 4.112 -0.251 RESID 36 (V): C 171.451 171.451 175.869 -4.418 RESID 36 (V): CA 59.537 59.537 62.215 -2.679 RESID 36 (V): CB 29.689 29.689 32.195 -2.506 RESID 36 (V): H 8.632 8.632 8.563 0.069 RESID 37 (K): N 126.181 126.181 124.710 1.471 RESID 37 (K): HA 4.939 4.939 4.831 0.108 RESID 37 (K): CA 52.179 52.179 54.487 -2.308 RESID 37 (K): CB 32.898 32.898 36.834 -3.936 RESID 37 (K): H 7.867 7.867 8.700 -0.833 RESID 38 (V): N 113.540 113.540 115.746 -2.206 RESID 38 (V): HA 4.686 4.686 4.602 0.084 RESID 38 (V): C 173.633 173.633 175.404 -1.771 RESID 38 (V): CA 57.284 57.284 59.727 -2.443 RESID 38 (V): CB 31.964 31.964 33.936 -1.972 RESID 38 (V): H 8.389 8.389 8.455 -0.066 RESID 39 (S): N 118.860 118.860 120.634 -1.774 RESID 39 (S): HA 4.194 4.194 4.401 -0.207 RESID 39 (S): C 173.059 173.059 173.521 -0.462 RESID 39 (S): CA 56.227 56.227 59.637 -3.410 RESID 39 (S): CB 60.771 60.771 63.721 -2.950 RESID 39 (S): H 8.668 8.668 8.443 0.225 RESID 40 (E): N 125.769 125.769 120.644 5.125 RESID 40 (E): HA 4.157 4.157 4.642 -0.485 RESID 40 (E): C 174.484 174.484 175.249 -0.765 RESID 40 (E): CA 55.550 55.550 55.856 -0.306 RESID 40 (E): CB 27.054 27.054 30.938 -3.884 RESID 40 (E): H 8.878 8.878 8.182 0.696 RESID 41 (G): N 112.165 112.165 108.566 3.599 RESID 41 (G): CA 42.707 42.707 45.939 -3.232 RESID 41 (G): H 8.743 8.743 8.862 -0.119 RESID 44 (D): N 122.324 122.324 121.382 0.942 RESID 44 (D): CB 42.156 42.156 42.842 -0.686 RESID 44 (D): H 7.918 7.918 9.044 -1.126 RESID 45 (A): HA 4.062 4.062 4.718 -0.656 RESID 45 (A): CA 51.410 51.410 52.394 -0.984 RESID 45 (A): CB 16.376 16.376 18.625 -2.249 RESID 47 (M): CA 54.118 54.118 55.542 -1.424 RESID 47 (M): CB 27.527 27.527 31.372 -3.845 RESID 48 (Y): N 120.075 120.075 119.167 0.908 RESID 48 (Y): HA 4.154 4.154 4.323 -0.169 RESID 48 (Y): C 172.217 172.217 175.177 -2.960 RESID 48 (Y): CA 57.377 57.377 59.105 -1.728 RESID 48 (Y): CB 34.496 34.496 37.844 -3.348 RESID 48 (Y): H 7.810 7.810 8.037 -0.227 RESID 49 (K): N 118.369 118.369 121.690 -3.321 RESID 49 (K): H 8.116 8.116 8.705 -0.589 RESID 50 (T): N 116.979 116.979 115.383 1.596 RESID 50 (T): CB 66.373 66.373 69.658 -3.285 RESID 50 (T): H 7.741 7.741 8.146 -0.405 RESID 51 (S): N 116.155 116.155 117.510 -1.355 RESID 51 (S): HA 3.771 3.771 4.346 -0.575 RESID 51 (S): C 170.563 170.563 174.368 -3.805 RESID 51 (S): CA 54.840 54.840 59.632 -4.792 RESID 51 (S): CB 60.318 60.318 62.946 -2.628 RESID 51 (S): H 7.853 7.853 8.561 -0.708 RESID 54 (A): N 123.234 123.234 128.805 -5.571 RESID 54 (A): HA 4.248 4.248 4.331 -0.083 RESID 54 (A): CA 51.268 51.268 53.844 -2.576 RESID 54 (A): CB 16.434 16.434 19.233 -2.800 RESID 54 (A): H 8.207 8.207 8.421 -0.214 RESID 55 (L): N 118.603 118.603 119.159 -0.556 RESID 55 (L): HA 3.940 3.940 4.390 -0.450 RESID 55 (L): CA 54.711 54.711 54.436 0.275 RESID 55 (L): CB 38.913 38.913 39.133 -0.220 RESID 55 (L): H 7.960 7.960 8.200 -0.240 RESID 58 (I): HA 3.676 3.676 4.133 -0.457 RESID 58 (I): CA 61.494 61.494 61.444 0.050 RESID 58 (I): CB 36.054 36.054 39.998 -3.944 RESID 59 (Q): N 117.579 117.579 119.615 -2.036 RESID 59 (Q): HA 4.133 4.133 4.466 -0.333 RESID 59 (Q): CA 54.009 54.009 55.174 -1.165 RESID 59 (Q): CB 26.651 26.651 30.076 -3.425 RESID 59 (Q): H 8.268 8.268 7.905 0.363 RESID 60 (G): N 107.308 107.308 111.629 -4.321 RESID 60 (G): CA 42.979 42.979 45.438 -2.459 RESID 60 (G): H 7.780 7.780 8.661 -0.881 RESID 61 (N): N 117.747 117.747 118.199 -0.452 RESID 61 (N): HA 4.534 4.534 4.990 -0.456 RESID 61 (N): CA 51.235 51.235 52.288 -1.054 RESID 61 (N): CB 36.424 36.424 40.252 -3.829 RESID 61 (N): H 8.108 8.108 7.965 0.143 RESID 64 (F): N 120.102 120.102 121.031 -0.929 RESID 64 (F): HA 4.379 4.379 4.482 -0.103 RESID 64 (F): CA 51.748 51.748 56.190 -4.442 RESID 64 (F): CB 35.275 35.275 38.538 -3.263 RESID 64 (F): H 8.300 8.300 7.473 0.827 RESID 65 (P): HA 4.335 4.335 4.678 -0.343 RESID 65 (P): C 173.870 173.870 176.269 -2.399 RESID 65 (P): CA 60.017 60.017 62.652 -2.635 RESID 65 (P): CB 29.635 29.635 33.040 -3.405 RESID 66 (E): N 121.258 121.258 118.518 2.740 RESID 66 (E): HA 4.234 4.234 4.717 -0.483 RESID 66 (E): C 173.981 173.981 176.718 -2.737 RESID 66 (E): CA 53.787 53.787 55.882 -2.095 RESID 66 (E): CB 27.775 27.775 31.169 -3.394 RESID 66 (E): H 8.316 8.316 8.484 -0.168 RESID 67 (I): N 114.290 114.290 114.743 -0.453 RESID 67 (I): HA 5.129 5.129 4.536 0.593 RESID 67 (I): C 172.700 172.700 174.806 -2.106 RESID 67 (I): CA 56.439 56.439 59.423 -2.984 RESID 67 (I): CB 39.159 39.159 41.845 -2.686 RESID 67 (I): H 8.366 8.366 8.273 0.093 RESID 68 (Q): N 121.422 121.422 119.832 1.590 RESID 68 (Q): HA 4.501 4.501 4.742 -0.241 RESID 68 (Q): C 171.675 171.675 173.759 -2.084 RESID 68 (Q): CA 52.273 52.273 54.822 -2.549 RESID 68 (Q): CB 27.143 27.143 33.104 -5.961 RESID 68 (Q): H 8.737 8.737 8.667 0.070 RESID 69 (L): N 125.311 125.311 117.579 7.732 RESID 69 (L): HA 4.506 4.506 4.832 -0.326 RESID 69 (L): C 172.634 172.634 175.134 -2.500 RESID 69 (L): CA 51.759 51.759 53.627 -1.868 RESID 69 (L): CB 42.404 42.404 43.616 -1.212 RESID 69 (L): H 8.051 8.051 8.329 -0.278 RESID 70 (D): N 122.763 122.763 119.027 3.736 RESID 70 (D): HA 4.423 4.423 4.710 -0.287 RESID 70 (D): CA 51.610 51.610 53.967 -2.357 RESID 70 (D): CB 38.717 38.717 42.825 -4.108 RESID 70 (D): H 8.313 8.313 8.378 -0.065 RESID 71 (N): N 117.413 117.413 118.266 -0.853 RESID 71 (N): HA 4.337 4.337 4.629 -0.292 RESID 71 (N): C 171.770 171.770 174.314 -2.544 RESID 71 (N): CA 51.491 51.491 53.102 -1.611 RESID 71 (N): CB 35.326 35.326 37.527 -2.201 RESID 71 (N): H 8.407 8.407 8.584 -0.177 RESID 72 (I): N 123.752 123.752 121.031 2.721 RESID 72 (I): HA 3.940 3.940 4.160 -0.220 RESID 72 (I): C 171.621 171.621 174.942 -3.321 RESID 72 (I): CA 57.332 57.332 61.159 -3.827 RESID 72 (I): CB 38.489 38.489 38.899 -0.410 RESID 72 (I): H 7.639 7.639 7.654 -0.015 RESID 73 (D): N 125.252 125.252 126.874 -1.622 RESID 73 (D): HA 4.625 4.625 4.680 -0.055 RESID 73 (D): C 174.034 174.034 176.675 -2.641 RESID 73 (D): CA 49.203 49.203 52.037 -2.834 RESID 73 (D): CB 37.024 37.024 41.761 -4.737 RESID 73 (D): H 8.394 8.394 8.644 -0.250 RESID 74 (Y): N 123.108 123.108 124.575 -1.467 RESID 74 (Y): HA 3.878 3.878 4.422 -0.544 RESID 74 (Y): C 173.637 173.637 177.846 -4.209 RESID 74 (Y): CA 59.474 59.474 59.956 -0.482 RESID 74 (Y): CB 34.722 34.722 37.953 -3.231 RESID 74 (Y): H 7.392 7.392 8.460 -1.068 RESID 75 (N): N 109.422 109.422 116.748 -7.326 RESID 75 (N): HA 4.926 4.926 4.634 0.292 RESID 75 (N): C 172.574 172.574 176.119 -3.545 RESID 75 (N): CA 52.761 52.761 55.522 -2.761 RESID 75 (N): CB 35.617 35.617 38.312 -2.695 RESID 75 (N): H 8.058 8.058 8.449 -0.391 RESID 76 (N): N 117.422 117.422 116.877 0.545 RESID 76 (N): HA 4.455 4.455 4.669 -0.214 RESID 76 (N): C 171.132 171.132 173.813 -2.681 RESID 76 (N): CA 51.167 51.167 53.514 -2.347 RESID 76 (N): CB 35.728 35.728 38.553 -2.825 RESID 76 (N): H 7.768 7.768 7.874 -0.106 RESID 77 (Y): N 116.873 116.873 116.210 0.663 RESID 77 (Y): HA 4.363 4.363 4.627 -0.264 RESID 77 (Y): C 172.175 172.175 173.857 -1.682 RESID 77 (Y): CA 55.364 55.364 58.047 -2.683 RESID 77 (Y): CB 37.165 37.165 41.638 -4.473 RESID 77 (Y): H 7.825 7.825 7.581 0.244 RESID 78 (D): N 121.271 121.271 119.041 2.230 RESID 78 (D): HA 4.805 4.805 5.176 -0.371 RESID 78 (D): C 172.641 172.641 175.483 -2.842 RESID 78 (D): CA 53.255 53.255 53.213 0.042 RESID 78 (D): CB 41.075 41.075 43.998 -2.923 RESID 78 (D): H 9.058 9.058 8.492 0.566 RESID 79 (L): N 122.985 122.985 119.998 2.987 RESID 79 (L): HA 5.114 5.114 5.203 -0.089 RESID 79 (L): C 170.721 170.721 174.431 -3.710 RESID 79 (L): CA 51.316 51.316 54.291 -2.975 RESID 79 (L): CB 42.342 42.342 46.050 -3.708 RESID 79 (L): H 7.893 7.893 8.042 -0.149 RESID 80 (I): N 126.364 126.364 123.228 3.136 RESID 80 (I): HA 5.089 5.089 4.841 0.248 RESID 80 (I): C 171.580 171.580 173.982 -2.402 RESID 80 (I): CA 57.417 57.417 60.150 -2.733 RESID 80 (I): CB 38.136 38.136 41.634 -3.498 RESID 80 (I): H 8.717 8.717 9.124 -0.407 RESID 81 (L): N 126.199 126.199 126.708 -0.509 RESID 81 (L): HA 5.135 5.135 5.396 -0.261 RESID 81 (L): C 172.979 172.979 176.017 -3.038 RESID 81 (L): CA 49.633 49.633 52.988 -3.355 RESID 81 (L): CB 42.159 42.159 44.707 -2.548 RESID 81 (L): H 9.230 9.230 8.973 0.257 RESID 82 (I): N 120.505 120.505 118.387 2.118 RESID 82 (I): HA 4.916 4.916 5.121 -0.205 RESID 82 (I): C 173.011 173.011 174.461 -1.450 RESID 82 (I): CA 56.828 56.828 59.639 -2.811 RESID 82 (I): CB 38.068 38.068 42.325 -4.257 RESID 82 (I): H 8.796 8.796 8.115 0.681 RESID 83 (G): N 120.857 120.857 109.857 11.000 RESID 83 (G): CA 40.803 40.803 43.451 -2.648 RESID 83 (G): H 9.525 9.525 8.017 1.508 RESID 84 (S): N 116.007 116.007 114.496 1.511 RESID 84 (S): HA 5.476 5.476 4.859 0.617 RESID 84 (S): CA 51.937 51.937 56.016 -4.079 RESID 84 (S): CB 64.533 64.533 65.397 -0.864 RESID 84 (S): H 7.617 7.617 7.709 -0.092 RESID 85 (P): HA 5.201 5.201 4.542 0.659 RESID 85 (P): C 173.574 173.574 175.370 -1.796 RESID 85 (P): CA 59.488 59.488 62.416 -2.928 RESID 85 (P): CB 31.140 31.140 32.473 -1.333 RESID 86 (V): N 117.603 117.603 116.643 0.960 RESID 86 (V): HA 4.373 4.373 4.306 0.067 RESID 86 (V): C 172.777 172.777 173.960 -1.183 RESID 86 (V): CA 59.603 59.603 61.349 -1.746 RESID 86 (V): CB 29.573 29.573 34.614 -5.041 RESID 86 (V): H 8.194 8.194 8.162 0.032 RESID 87 (W): N 131.187 131.187 125.628 5.559 RESID 87 (W): HA 5.198 5.198 4.788 0.410 RESID 87 (W): C 173.295 173.295 174.795 -1.500 RESID 87 (W): CA 50.784 50.784 57.887 -7.103 RESID 87 (W): CB 27.746 27.746 32.234 -4.488 RESID 87 (W): H 9.637 9.637 8.458 1.179 RESID 88 (S): N 119.829 119.829 112.426 7.403 RESID 88 (S): HA 3.986 3.986 4.798 -0.812 RESID 88 (S): C 172.375 172.375 175.256 -2.881 RESID 88 (S): CA 55.932 55.932 56.957 -1.025 RESID 88 (S): CB 59.178 59.178 63.932 -4.754 RESID 88 (S): H 9.272 9.272 7.798 1.474 RESID 89 (G): N 101.498 101.498 110.793 -9.295 RESID 89 (G): CA 42.671 42.671 46.028 -3.357 RESID 89 (G): H 7.463 7.463 8.795 -1.332 RESID 90 (Y): N 121.064 121.064 117.214 3.850 RESID 90 (Y): HA 4.216 4.216 5.088 -0.872 RESID 90 (Y): CA 54.090 54.090 53.963 0.127 RESID 90 (Y): CB 37.195 37.195 37.306 -0.112 RESID 90 (Y): H 8.064 8.064 7.828 0.236 RESID 91 (P): HA 4.932 4.932 4.723 0.209 RESID 91 (P): C 171.019 171.019 175.904 -4.885 RESID 91 (P): CA 58.994 58.994 63.775 -4.781 RESID 91 (P): CB 26.493 26.493 33.127 -6.635 RESID 92 (A): N 119.893 119.893 120.955 -1.062 RESID 92 (A): HA 3.451 3.451 4.821 -1.370 RESID 92 (A): C 176.477 176.477 175.707 0.770 RESID 92 (A): CA 49.567 49.567 51.356 -1.789 RESID 92 (A): CB 15.801 15.801 21.549 -5.748 RESID 92 (A): H 7.278 7.278 8.252 -0.974 RESID 93 (T): N 112.992 112.992 110.095 2.897 RESID 93 (T): HA 4.462 4.462 4.666 -0.204 RESID 93 (T): CA 66.871 66.871 59.698 7.173 RESID 93 (T): CB 64.362 64.362 68.175 -3.813 RESID 93 (T): H 6.861 6.861 8.233 -1.372 RESID 94 (P): HA 3.866 3.866 4.181 -0.315 RESID 94 (P): CA 63.021 63.021 64.165 -1.144 RESID 94 (P): CB 29.279 29.279 31.090 -1.811 RESID 95 (I): N 111.298 111.298 116.651 -5.353 RESID 95 (I): HA 3.623 3.623 4.224 -0.601 RESID 95 (I): C 174.264 174.264 174.680 -0.416 RESID 95 (I): CA 57.448 57.448 59.018 -1.570 RESID 95 (I): CB 31.929 31.929 35.184 -3.255 RESID 95 (I): H 7.974 7.974 8.107 -0.133 RESID 96 (K): N 123.045 123.045 121.806 1.239 RESID 96 (K): HA 3.112 3.112 4.415 -1.303 RESID 96 (K): C 174.590 174.590 177.449 -2.859 RESID 96 (K): CA 57.145 57.145 56.733 0.412 RESID 96 (K): CB 28.845 28.845 33.710 -4.865 RESID 96 (K): H 6.958 6.958 7.893 -0.935 RESID 97 (T): N 113.412 113.412 118.107 -4.695 RESID 97 (T): HA 3.461 3.461 4.021 -0.560 RESID 97 (T): C 173.247 173.247 176.702 -3.455 RESID 97 (T): CA 62.809 62.809 65.957 -3.148 RESID 97 (T): CB 65.654 65.654 68.521 -2.867 RESID 97 (T): H 6.366 6.366 7.814 -1.448 RESID 98 (L): N 121.201 121.201 121.868 -0.667 RESID 98 (L): HA 3.634 3.634 4.185 -0.551 RESID 98 (L): C 174.590 174.590 179.255 -4.665 RESID 98 (L): CA 55.621 55.621 57.450 -1.829 RESID 98 (L): CB 39.895 39.895 41.040 -1.145 RESID 98 (L): H 7.554 7.554 7.544 0.010 RESID 99 (L): N 118.677 118.677 119.603 -0.926 RESID 99 (L): HA 3.702 3.702 3.920 -0.218 RESID 99 (L): C 177.457 177.457 179.564 -2.107 RESID 99 (L): CA 55.179 55.179 57.824 -2.645 RESID 99 (L): CB 38.988 38.988 41.392 -2.404 RESID 99 (L): H 8.160 8.160 7.539 0.621 RESID 100 (D): N 118.914 118.914 117.331 1.583 RESID 100 (D): HA 4.229 4.229 4.595 -0.366 RESID 100 (D): C 176.585 176.585 177.545 -0.960 RESID 100 (D): CA 54.516 54.516 55.829 -1.313 RESID 100 (D): CB 37.579 37.579 40.689 -3.110 RESID 100 (D): H 7.872 7.872 7.818 0.054 RESID 101 (Q): N 118.135 118.135 117.020 1.115 RESID 101 (Q): HA 4.160 4.160 4.483 -0.323 RESID 101 (Q): C 174.601 174.601 177.006 -2.405 RESID 101 (Q): CA 54.960 54.960 56.671 -1.711 RESID 101 (Q): CB 25.550 25.550 29.768 -4.218 RESID 101 (Q): H 7.673 7.673 7.887 -0.214 RESID 102 (M): N 118.420 118.420 117.824 0.596 RESID 102 (M): HA 3.826 3.826 4.535 -0.709 RESID 102 (M): C 172.780 172.780 176.837 -4.057 RESID 102 (M): CA 53.428 53.428 55.762 -2.334 RESID 102 (M): CB 31.221 31.221 32.357 -1.136 RESID 102 (M): H 7.462 7.462 7.698 -0.236 RESID 103 (K): N 116.066 116.066 120.027 -3.961 RESID 103 (K): HA 3.920 3.920 4.035 -0.115 RESID 103 (K): C 173.922 173.922 177.158 -3.236 RESID 103 (K): CA 56.282 56.282 59.151 -2.869 RESID 103 (K): CB 29.491 29.491 32.169 -2.678 RESID 103 (K): H 6.875 6.875 8.351 -1.476 RESID 104 (N): N 114.987 114.987 117.102 -2.115 RESID 104 (N): HA 4.741 4.741 4.934 -0.193 RESID 104 (N): C 172.587 172.587 174.113 -1.526 RESID 104 (N): CA 50.469 50.469 52.833 -2.364 RESID 104 (N): CB 35.822 35.822 38.096 -2.275 RESID 104 (N): H 8.517 8.517 8.430 0.087 RESID 105 (Y): N 122.755 122.755 122.169 0.586 RESID 105 (Y): HA 4.575 4.575 4.630 -0.055 RESID 105 (Y): C 174.260 174.260 174.333 -0.073 RESID 105 (Y): CA 55.493 55.493 58.239 -2.747 RESID 105 (Y): CB 36.064 36.064 40.370 -4.306 RESID 105 (Y): H 8.287 8.287 7.765 0.522 RESID 106 (R): N 128.905 128.905 122.321 6.584 RESID 106 (R): HA 4.273 4.273 4.279 -0.006 RESID 106 (R): CA 53.021 53.021 55.202 -2.181 RESID 106 (R): CB 28.130 28.130 33.592 -5.462 RESID 106 (R): H 8.841 8.841 8.041 0.800 RESID 107 (G): CA 42.497 42.497 44.644 -2.147 RESID 108 (E): N 116.989 116.989 122.603 -5.614 RESID 108 (E): HA 4.631 4.631 4.730 -0.099 RESID 108 (E): CA 53.676 53.676 56.008 -2.332 RESID 108 (E): CB 30.402 30.402 33.561 -3.159 RESID 108 (E): H 7.536 7.536 8.487 -0.951 RESID 109 (V): N 123.416 123.416 123.987 -0.571 RESID 109 (V): HA 5.321 5.321 5.046 0.275 RESID 109 (V): CA 57.443 57.443 60.486 -3.043 RESID 109 (V): CB 32.661 32.661 33.892 -1.231 RESID 109 (V): H 8.955 8.955 8.274 0.681 RESID 110 (A): N 127.975 127.975 128.820 -0.845 RESID 110 (A): HA 4.677 4.677 5.008 -0.331 RESID 110 (A): CA 47.441 47.441 49.675 -2.235 RESID 110 (A): CB 18.416 18.416 22.218 -3.803 RESID 110 (A): H 8.860 8.860 8.951 -0.091 RESID 111 (S): N 110.482 110.482 115.299 -4.817 RESID 111 (S): HA 5.502 5.502 5.123 0.379 RESID 111 (S): CA 51.630 51.630 57.528 -5.898 RESID 111 (S): CB 62.267 62.267 63.552 -1.285 RESID 111 (S): H 7.484 7.484 8.030 -0.546 RESID 112 (F): N 125.082 125.082 123.689 1.393 RESID 112 (F): HA 6.448 6.448 5.605 0.843 RESID 112 (F): CA 50.434 50.434 55.317 -4.883 RESID 112 (F): CB 40.500 40.500 39.841 0.659 RESID 112 (F): H 8.025 8.025 8.345 -0.320 RESID 113 (F): N 115.872 115.872 115.454 0.418 RESID 113 (F): HA 5.924 5.924 5.078 0.846 RESID 113 (F): C 173.293 173.293 176.205 -2.912 RESID 113 (F): CA 50.468 50.468 55.214 -4.746 RESID 113 (F): CB 38.393 38.393 41.483 -3.090 RESID 113 (F): H 7.391 7.391 7.624 -0.233 RESID 114 (T): N 108.721 108.721 112.497 -3.776 RESID 114 (T): HA 4.933 4.933 4.451 0.482 RESID 114 (T): C 171.891 171.891 175.009 -3.118 RESID 114 (T): CA 56.815 56.815 63.150 -6.335 RESID 114 (T): CB 67.899 67.899 69.246 -1.347 RESID 114 (T): H 7.951 7.951 8.776 -0.825 RESID 115 (S): N 115.159 115.159 116.980 -1.821 RESID 115 (S): HA 4.608 4.608 4.699 -0.091 RESID 115 (S): C 171.403 171.403 173.177 -1.774 RESID 115 (S): CA 55.570 55.570 58.061 -2.491 RESID 115 (S): CB 61.418 61.418 65.505 -4.087 RESID 115 (S): H 8.229 8.229 7.755 0.474 RESID 116 (A): N 127.211 127.211 124.509 2.702 RESID 116 (A): HA 4.456 4.456 4.724 -0.268 RESID 116 (A): C 175.758 175.758 178.538 -2.780 RESID 116 (A): CA 49.816 49.816 51.951 -2.135 RESID 116 (A): CB 16.831 16.831 20.193 -3.362 RESID 116 (A): H 8.813 8.813 8.345 0.468 RESID 117 (G): N 108.099 108.099 110.243 -2.144 RESID 117 (G): C 171.805 171.805 175.414 -3.609 RESID 117 (G): CA 42.869 42.869 47.484 -4.615 RESID 117 (G): H 8.685 8.685 9.057 -0.372 RESID 118 (T): N 111.284 111.284 111.600 -0.316 RESID 118 (T): HA 4.343 4.343 4.318 0.025 RESID 118 (T): C 171.769 171.769 173.025 -1.256 RESID 118 (T): CA 58.933 58.933 61.478 -2.545 RESID 118 (T): CB 67.304 67.304 69.701 -2.397 RESID 118 (T): H 7.998 7.998 8.035 -0.037 RESID 119 (N): N 120.253 120.253 120.625 -0.372 RESID 119 (N): HA 4.703 4.703 4.848 -0.145 RESID 119 (N): C 172.353 172.353 173.834 -1.481 RESID 119 (N): CA 50.228 50.228 53.151 -2.923 RESID 119 (N): CB 35.376 35.376 39.848 -4.472 RESID 119 (N): H 8.381 8.381 7.365 1.016 RESID 120 (H): HA 4.086 4.086 4.430 -0.344 RESID 120 (H): C 173.395 173.395 175.783 -2.388 RESID 120 (H): CA 55.139 55.139 57.008 -1.869 RESID 120 (H): CB 28.422 28.422 31.202 -2.780 RESID 121 (K): N 119.527 119.527 120.124 -0.597 RESID 121 (K): HA 3.780 3.780 3.876 -0.096 RESID 121 (K): C 176.053 176.053 178.004 -1.951 RESID 121 (K): CA 56.963 56.963 59.008 -2.045 RESID 121 (K): CB 29.660 29.660 31.491 -1.831 RESID 121 (K): H 8.106 8.106 8.655 -0.549 RESID 122 (A): N 121.585 121.585 121.039 0.546 RESID 122 (A): HA 3.721 3.721 3.697 0.024 RESID 122 (A): C 175.128 175.128 178.490 -3.362 RESID 122 (A): CA 51.591 51.591 54.287 -2.696 RESID 122 (A): CB 15.704 15.704 17.698 -1.994 RESID 122 (A): H 7.702 7.702 7.887 -0.185 RESID 123 (Y): N 118.803 118.803 119.972 -1.169 RESID 123 (Y): HA 3.366 3.366 3.881 -0.515 RESID 123 (Y): CA 60.091 60.091 60.956 -0.865 RESID 123 (Y): CB 35.102 35.102 38.245 -3.143 RESID 123 (Y): H 7.366 7.366 7.315 0.051 RESID 124 (V): N 117.530 117.530 116.482 1.048 RESID 124 (V): HA 3.199 3.199 3.553 -0.354 RESID 124 (V): C 175.375 175.375 177.938 -2.563 RESID 124 (V): CA 64.583 64.583 66.357 -1.774 RESID 124 (V): CB 29.203 29.203 30.663 -1.460 RESID 124 (V): H 7.757 7.757 7.618 0.139 RESID 125 (S): N 114.023 114.023 114.844 -0.821 RESID 125 (S): HA 4.035 4.035 4.132 -0.097 RESID 125 (S): C 174.636 174.636 176.305 -1.669 RESID 125 (S): CA 58.885 58.885 60.900 -2.015 RESID 125 (S): CB 59.666 59.666 63.000 -3.334 RESID 125 (S): H 7.622 7.622 7.430 0.192 RESID 126 (H): N 119.457 119.457 120.707 -1.250 RESID 126 (H): HA 4.196 4.196 3.915 0.281 RESID 126 (H): C 172.942 172.942 177.687 -4.745 RESID 126 (H): CA 54.918 54.918 58.405 -3.487 RESID 126 (H): CB 26.079 26.079 29.485 -3.406 RESID 126 (H): H 8.067 8.067 8.055 0.012 RESID 127 (F): N 120.628 120.628 118.282 2.346 RESID 127 (F): HA 3.199 3.199 4.072 -0.874 RESID 127 (F): C 173.515 173.515 176.556 -3.041 RESID 127 (F): CA 60.681 60.681 59.331 1.350 RESID 127 (F): CB 36.367 36.367 38.728 -2.361 RESID 127 (F): H 9.083 9.083 8.389 0.694 RESID 128 (N): N 114.858 114.858 118.075 -3.217 RESID 128 (N): HA 4.078 4.078 4.048 0.030 RESID 128 (N): C 175.338 175.338 177.104 -1.766 RESID 128 (N): CA 54.250 54.250 56.802 -2.552 RESID 128 (N): CB 36.021 36.021 38.586 -2.565 RESID 128 (N): H 7.858 7.858 7.761 0.097 RESID 129 (E): N 119.811 119.811 119.112 0.699 RESID 129 (E): HA 4.041 4.041 4.149 -0.108 RESID 129 (E): C 176.941 176.941 179.417 -2.476 RESID 129 (E): CA 56.632 56.632 58.745 -2.113 RESID 129 (E): CB 26.938 26.938 29.310 -2.372 RESID 129 (E): H 7.569 7.569 7.654 -0.085 RESID 130 (W): N 120.585 120.585 119.772 0.813 RESID 130 (W): HA 4.472 4.472 4.510 -0.038 RESID 130 (W): C 174.262 174.262 177.317 -3.055 RESID 130 (W): CA 54.673 54.673 57.454 -2.781 RESID 130 (W): CB 26.956 26.956 28.311 -1.355 RESID 130 (W): H 7.964 7.964 8.016 -0.052 RESID 131 (A): N 120.522 120.522 119.894 0.628 RESID 131 (A): HA 3.947 3.947 4.320 -0.373 RESID 131 (A): C 172.489 172.489 175.952 -3.463 RESID 131 (A): CA 48.580 48.580 51.186 -2.606 RESID 131 (A): CB 16.539 16.539 19.459 -2.920 RESID 131 (A): H 8.114 8.114 7.168 0.946 RESID 132 (D): N 117.666 117.666 119.865 -2.199 RESID 132 (D): HA 4.206 4.206 4.263 -0.057 RESID 132 (D): C 173.779 173.779 176.950 -3.171 RESID 132 (D): CA 54.313 54.313 55.454 -1.141 RESID 132 (D): CB 39.456 39.456 40.118 -0.662 RESID 132 (D): H 6.768 6.768 7.619 -0.851 RESID 133 (G): N 114.922 114.922 112.819 2.103 RESID 133 (G): C 172.101 172.101 173.755 -1.654 RESID 133 (G): CA 42.509 42.509 44.756 -2.247 RESID 133 (G): H 8.645 8.645 8.280 0.365 RESID 134 (L): N 120.101 120.101 121.616 -1.515 RESID 134 (L): HA 4.462 4.462 4.640 -0.178 RESID 134 (L): C 174.098 174.098 175.612 -1.514 RESID 134 (L): CA 51.084 51.084 53.588 -2.504 RESID 134 (L): CB 40.509 40.509 44.639 -4.130 RESID 134 (L): H 8.049 8.049 7.660 0.389 RESID 135 (N): N 119.258 119.258 122.285 -3.027 RESID 135 (N): HA 4.639 4.639 4.609 0.030 RESID 135 (N): C 170.564 170.564 174.454 -3.890 RESID 135 (N): CA 49.253 49.253 53.420 -4.167 RESID 135 (N): CB 33.618 33.618 38.374 -4.756 RESID 135 (N): H 8.567 8.567 8.632 -0.065 RESID 136 (V): N 125.460 125.460 125.698 -0.238 RESID 136 (V): HA 4.596 4.596 4.603 -0.007 RESID 136 (V): C 175.318 175.318 176.499 -1.181 RESID 136 (V): CA 58.722 58.722 62.422 -3.700 RESID 136 (V): CB 29.299 29.299 32.729 -3.430 RESID 136 (V): H 7.660 7.660 8.257 -0.597 RESID 137 (I): N 122.021 122.021 121.986 0.035 RESID 137 (I): HA 4.428 4.428 4.575 -0.147 RESID 137 (I): C 173.943 173.943 174.453 -0.510 RESID 137 (I): CA 58.958 58.958 59.656 -0.698 RESID 137 (I): CB 36.169 36.169 38.820 -2.651 RESID 137 (I): H 9.151 9.151 8.862 0.289 RESID 138 (G): N 108.192 108.192 108.435 -0.243 RESID 138 (G): CA 43.494 43.494 45.722 -2.228 RESID 138 (G): H 6.675 6.675 7.351 -0.676 RESID 139 (V): N 119.673 119.673 121.162 -1.489 RESID 139 (V): HA 5.320 5.320 4.599 0.721 RESID 139 (V): C 172.291 172.291 175.410 -3.119 RESID 139 (V): CA 58.209 58.209 61.352 -3.143 RESID 139 (V): CB 32.639 32.639 32.876 -0.237 RESID 139 (V): H 8.158 8.158 8.536 -0.378 RESID 140 (A): N 127.104 127.104 128.388 -1.284 RESID 140 (A): HA 4.596 4.596 4.725 -0.129 RESID 140 (A): C 171.057 171.057 175.469 -4.412 RESID 140 (A): CA 48.883 48.883 50.203 -1.320 RESID 140 (A): CB 21.428 21.428 21.781 -0.353 RESID 140 (A): H 9.145 9.145 8.092 1.053 RESID 141 (R): N 118.828 118.828 120.338 -1.510 RESID 141 (R): HA 2.740 2.740 3.042 -0.302 RESID 141 (R): C 173.524 173.524 176.795 -3.271 RESID 141 (R): CA 51.886 51.886 55.926 -4.040 RESID 141 (R): CB 28.454 28.454 30.925 -2.471 RESID 141 (R): H 7.759 7.759 8.506 -0.747 RESID 142 (D): N 125.557 125.557 124.648 0.909 RESID 142 (D): HA 3.779 3.779 4.291 -0.512 RESID 142 (D): C 169.292 169.292 176.422 -7.130 RESID 142 (D): CA 53.622 53.622 55.671 -2.049 RESID 142 (D): CB 37.080 37.080 39.826 -2.746 RESID 142 (D): H 9.087 9.087 8.730 0.357 RESID 143 (D): N 119.094 119.094 117.105 1.989 RESID 143 (D): HA 4.254 4.254 4.173 0.081 RESID 143 (D): C 175.557 175.557 177.377 -1.820 RESID 143 (D): CA 49.079 49.079 55.275 -6.196 RESID 143 (D): CB 36.442 36.442 39.722 -3.280 RESID 143 (D): H 8.175 8.175 8.484 -0.309 RESID 144 (S): N 115.438 115.438 115.577 -0.139 RESID 144 (S): HA 3.745 3.745 4.177 -0.432 RESID 144 (S): C 172.820 172.820 174.613 -1.793 RESID 144 (S): CA 59.336 59.336 60.933 -1.597 RESID 144 (S): CB 60.839 60.839 63.130 -2.291 RESID 144 (S): H 7.742 7.742 7.902 -0.160 RESID 145 (E): N 119.631 119.631 118.075 1.556 RESID 145 (E): HA 4.319 4.319 4.240 0.079 RESID 145 (E): C 171.927 171.927 176.473 -4.546 RESID 145 (E): CA 52.084 52.084 55.575 -3.491 RESID 145 (E): CB 26.774 26.774 30.340 -3.566 RESID 145 (E): H 7.924 7.924 7.848 0.076 RESID 146 (V): N 118.791 118.791 120.319 -1.528 RESID 146 (V): HA 2.956 2.956 3.268 -0.312 RESID 146 (V): C 174.582 174.582 176.950 -2.368 RESID 146 (V): CA 64.078 64.078 66.529 -2.451 RESID 146 (V): CB 29.140 29.140 31.615 -2.475 RESID 146 (V): H 6.393 6.393 6.966 -0.573 RESID 147 (D): N 119.410 119.410 118.320 1.090 RESID 147 (D): HA 4.070 4.070 4.314 -0.244 RESID 147 (D): C 174.774 174.774 177.348 -2.574 RESID 147 (D): CA 54.322 54.322 56.973 -2.651 RESID 147 (D): CB 37.204 37.204 40.657 -3.453 RESID 147 (D): H 8.393 8.393 8.047 0.346 RESID 148 (K): N 119.422 119.422 118.810 0.612 RESID 148 (K): HA 3.951 3.951 4.089 -0.138 RESID 148 (K): C 176.410 176.410 177.111 -0.701 RESID 148 (K): CA 55.736 55.736 58.546 -2.810 RESID 148 (K): CB 29.576 29.576 32.609 -3.033 RESID 148 (K): H 7.078 7.078 7.576 -0.498 RESID 149 (W): N 118.168 118.168 116.162 2.006 RESID 149 (W): HA 4.601 4.601 4.961 -0.360 RESID 149 (W): C 174.199 174.199 176.047 -1.848 RESID 149 (W): CA 53.795 53.795 54.692 -0.897 RESID 149 (W): CB 27.011 27.011 28.351 -1.340 RESID 149 (W): H 7.914 7.914 6.997 0.917 RESID 150 (S): N 109.636 109.636 116.079 -6.443 RESID 150 (S): HA 4.242 4.242 4.770 -0.528 RESID 150 (S): C 170.173 170.173 175.297 -5.124 RESID 150 (S): CA 56.912 56.912 58.850 -1.938 RESID 150 (S): CB 62.087 62.087 63.793 -1.706 RESID 150 (S): H 7.814 7.814 7.747 0.067 N HA C CA CB H RESID 3 (A): -2.675 -0.281 -1.342 -2.957 -3.120 -0.138 RESID 4 (K): -1.823 -0.162 -1.227 -2.377 -1.467 0.334 RESID 5 (K): 6.624 -0.184 -1.239 -0.201 -5.366 1.559 RESID 6 (T): 10.721 0.277 -3.075 -1.025 -4.103 -0.326 RESID 7 (L): 5.291 -0.338 ----- -3.291 -5.134 0.175 RESID 8 (I): 2.025 0.172 ----- -3.089 -1.921 0.421 RESID 9 (L): -1.059 0.932 ----- -3.992 0.718 1.197 RESID 10 (Y): -4.355 0.433 ----- -2.294 -2.022 -0.433 RESID 11 (Y): -2.348 -0.228 ----- -4.660 4.053 -1.414 RESID 14 (S): ----- ----- ----- -3.362 -3.030 ----- RESID 15 (G): 0.112 ----- ----- -0.529 ----- 0.156 RESID 17 (T): ----- -0.014 ----- 0.563 -4.400 ----- RESID 18 (K): ----- -0.621 -4.346 -2.798 -2.487 ----- RESID 19 (K): -0.460 -0.070 -1.695 -2.375 -2.196 -0.699 RESID 20 (M): 1.244 -0.033 -1.449 -1.467 -3.767 -0.508 RESID 21 (A): 2.426 -1.018 -2.411 -0.582 -3.456 1.038 RESID 22 (E): -2.886 -0.276 -2.341 -2.835 -2.893 0.178 RESID 23 (K): 3.820 -0.179 -1.794 -2.304 -2.534 0.075 RESID 24 (I): 3.688 -0.555 -3.500 -1.087 -2.759 0.573 RESID 25 (N): -0.066 -0.135 -3.643 -3.592 -0.463 0.188 RESID 26 (S): -0.434 -0.268 -2.870 -1.961 -1.948 -0.451 RESID 27 (E): 1.304 -0.358 -1.916 -2.113 -4.926 -0.328 RESID 28 (I): -0.898 -0.250 -2.735 -2.146 -5.678 -0.127 RESID 29 (K): 2.846 -0.209 -1.875 -1.524 -3.346 0.153 RESID 30 (D): -1.939 0.027 -2.688 -1.540 -3.501 0.007 RESID 31 (S): 0.779 -0.055 -3.582 -2.792 -2.392 0.284 RESID 32 (E): 0.176 0.050 -3.074 -3.293 -2.734 -0.198 RESID 33 (L): 4.121 0.319 -2.663 -2.571 -0.678 0.058 RESID 34 (K): 1.926 0.075 -4.362 -2.013 -2.111 1.362 RESID 35 (E): -0.337 -0.890 -3.058 -3.060 -1.336 -0.323 RESID 36 (V): 1.307 -0.251 -4.418 -2.679 -2.506 0.069 RESID 37 (K): 1.471 0.108 ----- -2.308 -3.936 -0.833 RESID 38 (V): -2.206 0.084 -1.771 -2.443 -1.972 -0.066 RESID 39 (S): -1.774 -0.207 -0.462 -3.410 -2.950 0.225 RESID 40 (E): 5.125 -0.485 -0.765 -0.306 -3.884 0.696 RESID 41 (G): 3.599 ----- ----- -3.232 ----- -0.119 RESID 44 (D): 0.942 ----- ----- ----- -0.686 -1.126 RESID 45 (A): ----- -0.656 ----- -0.984 -2.249 ----- RESID 47 (M): ----- ----- ----- -1.424 -3.845 ----- RESID 48 (Y): 0.908 -0.169 -2.960 -1.728 -3.348 -0.227 RESID 49 (K): -3.321 ----- ----- ----- ----- -0.589 RESID 50 (T): 1.596 ----- ----- ----- -3.285 -0.405 RESID 51 (S): -1.355 -0.575 -3.805 -4.792 -2.628 -0.708 RESID 54 (A): -5.571 -0.083 ----- -2.576 -2.800 -0.214 RESID 55 (L): -0.556 -0.450 ----- 0.275 -0.220 -0.240 RESID 58 (I): ----- -0.457 ----- 0.050 -3.944 ----- RESID 59 (Q): -2.036 -0.333 ----- -1.165 -3.425 0.363 RESID 60 (G): -4.321 ----- ----- -2.459 ----- -0.881 RESID 61 (N): -0.452 -0.456 ----- -1.054 -3.829 0.143 RESID 64 (F): -0.929 -0.103 ----- -4.442 -3.263 0.827 RESID 65 (P): ----- -0.343 -2.399 -2.635 -3.405 ----- RESID 66 (E): 2.740 -0.483 -2.737 -2.095 -3.394 -0.168 RESID 67 (I): -0.453 0.593 -2.106 -2.984 -2.686 0.093 RESID 68 (Q): 1.590 -0.241 -2.084 -2.549 -5.961 0.070 RESID 69 (L): 7.732 -0.326 -2.500 -1.868 -1.212 -0.278 RESID 70 (D): 3.736 -0.287 ----- -2.357 -4.108 -0.065 RESID 71 (N): -0.853 -0.292 -2.544 -1.611 -2.201 -0.177 RESID 72 (I): 2.721 -0.220 -3.321 -3.827 -0.410 -0.015 RESID 73 (D): -1.622 -0.055 -2.641 -2.834 -4.737 -0.250 RESID 74 (Y): -1.467 -0.544 -4.209 -0.482 -3.231 -1.068 RESID 75 (N): -7.326 0.292 -3.545 -2.761 -2.695 -0.391 RESID 76 (N): 0.545 -0.214 -2.681 -2.347 -2.825 -0.106 RESID 77 (Y): 0.663 -0.264 -1.682 -2.683 -4.473 0.244 RESID 78 (D): 2.230 -0.371 -2.842 0.042 -2.923 0.566 RESID 79 (L): 2.987 -0.089 -3.710 -2.975 -3.708 -0.149 RESID 80 (I): 3.136 0.248 -2.402 -2.733 -3.498 -0.407 RESID 81 (L): -0.509 -0.261 -3.038 -3.355 -2.548 0.257 RESID 82 (I): 2.118 -0.205 -1.450 -2.811 -4.257 0.681 RESID 83 (G): 11.000 ----- ----- -2.648 ----- 1.508 RESID 84 (S): 1.511 0.617 ----- -4.079 -0.864 -0.092 RESID 85 (P): ----- 0.659 -1.796 -2.928 -1.333 ----- RESID 86 (V): 0.960 0.067 -1.183 -1.746 -5.041 0.032 RESID 87 (W): 5.559 0.410 -1.500 -7.103 -4.488 1.179 RESID 88 (S): 7.403 -0.812 -2.881 -1.025 -4.754 1.474 RESID 89 (G): -9.295 ----- ----- -3.357 ----- -1.332 RESID 90 (Y): 3.850 -0.872 ----- 0.127 -0.112 0.236 RESID 91 (P): ----- 0.209 -4.885 -4.781 -6.635 ----- RESID 92 (A): -1.062 -1.370 0.770 -1.789 -5.748 -0.974 RESID 93 (T): 2.897 -0.204 ----- 7.173 -3.813 -1.372 RESID 94 (P): ----- -0.315 ----- -1.144 -1.811 ----- RESID 95 (I): -5.353 -0.601 -0.416 -1.570 -3.255 -0.133 RESID 96 (K): 1.239 -1.303 -2.859 0.412 -4.865 -0.935 RESID 97 (T): -4.695 -0.560 -3.455 -3.148 -2.867 -1.448 RESID 98 (L): -0.667 -0.551 -4.665 -1.829 -1.145 0.010 RESID 99 (L): -0.926 -0.218 -2.107 -2.645 -2.404 0.621 RESID 100 (D): 1.583 -0.366 -0.960 -1.313 -3.110 0.054 RESID 101 (Q): 1.115 -0.323 -2.405 -1.711 -4.218 -0.214 RESID 102 (M): 0.596 -0.709 -4.057 -2.334 -1.136 -0.236 RESID 103 (K): -3.961 -0.115 -3.236 -2.869 -2.678 -1.476 RESID 104 (N): -2.115 -0.193 -1.526 -2.364 -2.275 0.087 RESID 105 (Y): 0.586 -0.055 -0.073 -2.747 -4.306 0.522 RESID 106 (R): 6.584 -0.006 ----- -2.181 -5.462 0.800 RESID 107 (G): ----- ----- ----- -2.147 ----- ----- RESID 108 (E): -5.614 -0.099 ----- -2.332 -3.159 -0.951 RESID 109 (V): -0.571 0.275 ----- -3.043 -1.231 0.681 RESID 110 (A): -0.845 -0.331 ----- -2.235 -3.803 -0.091 RESID 111 (S): -4.817 0.379 ----- -5.898 -1.285 -0.546 RESID 112 (F): 1.393 0.843 ----- -4.883 0.659 -0.320 RESID 113 (F): 0.418 0.846 -2.912 -4.746 -3.090 -0.233 RESID 114 (T): -3.776 0.482 -3.118 -6.335 -1.347 -0.825 RESID 115 (S): -1.821 -0.091 -1.774 -2.491 -4.087 0.474 RESID 116 (A): 2.702 -0.268 -2.780 -2.135 -3.362 0.468 RESID 117 (G): -2.144 ----- -3.609 -4.615 ----- -0.372 RESID 118 (T): -0.316 0.025 -1.256 -2.545 -2.397 -0.037 RESID 119 (N): -0.372 -0.145 -1.481 -2.923 -4.472 1.016 RESID 120 (H): ----- -0.344 -2.388 -1.869 -2.780 ----- RESID 121 (K): -0.597 -0.096 -1.951 -2.045 -1.831 -0.549 RESID 122 (A): 0.546 0.024 -3.362 -2.696 -1.994 -0.185 RESID 123 (Y): -1.169 -0.515 ----- -0.865 -3.143 0.051 RESID 124 (V): 1.048 -0.354 -2.563 -1.774 -1.460 0.139 RESID 125 (S): -0.821 -0.097 -1.669 -2.015 -3.334 0.192 RESID 126 (H): -1.250 0.281 -4.745 -3.487 -3.406 0.012 RESID 127 (F): 2.346 -0.874 -3.041 1.350 -2.361 0.694 RESID 128 (N): -3.217 0.030 -1.766 -2.552 -2.565 0.097 RESID 129 (E): 0.699 -0.108 -2.476 -2.113 -2.372 -0.085 RESID 130 (W): 0.813 -0.038 -3.055 -2.781 -1.355 -0.052 RESID 131 (A): 0.628 -0.373 -3.463 -2.606 -2.920 0.946 RESID 132 (D): -2.199 -0.057 -3.171 -1.141 -0.662 -0.851 RESID 133 (G): 2.103 ----- -1.654 -2.247 ----- 0.365 RESID 134 (L): -1.515 -0.178 -1.514 -2.504 -4.130 0.389 RESID 135 (N): -3.027 0.030 -3.890 -4.167 -4.756 -0.065 RESID 136 (V): -0.238 -0.007 -1.181 -3.700 -3.430 -0.597 RESID 137 (I): 0.035 -0.147 -0.510 -0.698 -2.651 0.289 RESID 138 (G): -0.243 ----- ----- -2.228 ----- -0.676 RESID 139 (V): -1.489 0.721 -3.119 -3.143 -0.237 -0.378 RESID 140 (A): -1.284 -0.129 -4.412 -1.320 -0.353 1.053 RESID 141 (R): -1.510 -0.302 -3.271 -4.040 -2.471 -0.747 RESID 142 (D): 0.909 -0.512 -7.130 -2.049 -2.746 0.357 RESID 143 (D): 1.989 0.081 -1.820 -6.196 -3.280 -0.309 RESID 144 (S): -0.139 -0.432 -1.793 -1.597 -2.291 -0.160 RESID 145 (E): 1.556 0.079 -4.546 -3.491 -3.566 0.076 RESID 146 (V): -1.528 -0.312 -2.368 -2.451 -2.475 -0.573 RESID 147 (D): 1.090 -0.244 -2.574 -2.651 -3.453 0.346 RESID 148 (K): 0.612 -0.138 -0.701 -2.810 -3.033 -0.498 RESID 149 (W): 2.006 -0.360 -1.848 -0.897 -1.340 0.917 RESID 150 (S): -6.443 -0.528 -5.124 -1.938 -1.706 0.067 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 124 Average Difference: -0.234 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 123 Average Difference: 0.175 +/- 0.393 ppm DATA CS_STAT_INFO C RMS: 2.853 ppm Count: 98 Average Difference: 2.574 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 134 Average Difference: 2.330 +/- 1.590 ppm DATA CS_STAT_INFO CB RMS: 3.204 ppm Count: 127 Average Difference: 2.821 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 124 Average Difference: 0.029 +/- 0.622 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.133 -0.717 RESID 2 (M): CA 52.847 52.847 54.949 -2.102 RESID 2 (M): CB 30.672 30.672 34.456 -3.784 RESID 3 (A): N 125.563 125.563 124.704 0.859 RESID 3 (A): HA 4.372 4.372 4.604 -0.232 RESID 3 (A): C 174.728 174.728 176.121 -1.393 RESID 3 (A): CA 49.348 49.348 51.871 -2.523 RESID 3 (A): CB 16.935 16.935 21.114 -4.179 RESID 3 (A): H 8.342 8.342 8.134 0.208 RESID 4 (K): N 121.767 121.767 126.290 -4.523 RESID 4 (K): HA 4.230 4.230 4.275 -0.045 RESID 4 (K): C 174.577 174.577 176.202 -1.625 RESID 4 (K): CA 53.989 53.989 55.993 -2.004 RESID 4 (K): CB 31.555 31.555 31.388 0.167 RESID 4 (K): H 8.500 8.500 8.621 -0.121 RESID 5 (K): N 129.654 129.654 123.650 6.004 RESID 5 (K): HA 4.526 4.526 4.371 0.155 RESID 5 (K): C 174.731 174.731 176.386 -1.655 RESID 5 (K): CA 54.746 54.746 57.346 -2.600 RESID 5 (K): CB 29.894 29.894 33.745 -3.851 RESID 5 (K): H 10.035 10.035 7.995 2.040 RESID 6 (T): N 126.212 126.212 114.733 11.479 RESID 6 (T): HA 5.654 5.654 5.288 0.366 RESID 6 (T): C 169.897 169.897 173.049 -3.152 RESID 6 (T): CA 60.647 60.647 61.569 -0.922 RESID 6 (T): CB 68.152 68.152 71.969 -3.817 RESID 6 (T): H 8.557 8.557 8.388 0.169 RESID 7 (L): N 130.776 130.776 124.497 6.279 RESID 7 (L): HA 4.619 4.619 4.804 -0.185 RESID 7 (L): CA 50.096 50.096 52.947 -2.851 RESID 7 (L): CB 41.043 41.043 46.270 -5.227 RESID 7 (L): H 8.610 8.610 8.791 -0.181 RESID 8 (I): N 127.175 127.175 121.511 5.664 RESID 8 (I): HA 4.856 4.856 4.726 0.130 RESID 8 (I): CA 57.392 57.392 60.691 -3.299 RESID 8 (I): CB 36.864 36.864 40.516 -3.652 RESID 8 (I): H 9.263 9.263 8.013 1.250 RESID 9 (L): N 127.117 127.117 128.925 -1.808 RESID 9 (L): HA 5.696 5.696 5.302 0.394 RESID 9 (L): CA 49.952 49.952 53.445 -3.493 RESID 9 (L): CB 43.827 43.827 43.450 0.376 RESID 9 (L): H 9.262 9.262 9.182 0.080 RESID 10 (Y): N 113.544 113.544 122.518 -8.974 RESID 10 (Y): HA 5.531 5.531 5.161 0.370 RESID 10 (Y): CA 52.829 52.829 54.748 -1.919 RESID 10 (Y): CB 38.615 38.615 40.230 -1.615 RESID 10 (Y): H 7.425 7.425 8.104 -0.679 RESID 11 (Y): N 121.235 121.235 127.011 -5.776 RESID 11 (Y): HA 4.810 4.810 4.855 -0.045 RESID 11 (Y): CA 53.889 53.889 56.780 -2.891 RESID 11 (Y): CB 40.467 40.467 41.265 -0.798 RESID 11 (Y): H 7.781 7.781 8.371 -0.590 RESID 14 (S): CA 54.675 54.675 59.288 -4.613 RESID 14 (S): CB 61.621 61.621 62.914 -1.294 RESID 15 (G): N 110.420 110.420 108.895 1.525 RESID 15 (G): CA 43.727 43.727 44.994 -1.267 RESID 15 (G): H 7.757 7.757 7.933 -0.176 RESID 17 (T): HA 4.122 4.122 3.964 0.158 RESID 17 (T): CA 64.748 64.748 65.367 -0.619 RESID 17 (T): CB 64.532 64.532 68.286 -3.754 RESID 18 (K): HA 2.918 2.918 2.625 0.293 RESID 18 (K): C 173.812 173.812 177.837 -4.025 RESID 18 (K): CA 57.003 57.003 59.377 -2.374 RESID 18 (K): CB 29.768 29.768 31.814 -2.046 RESID 19 (K): N 116.699 116.699 117.584 -0.885 RESID 19 (K): HA 3.948 3.948 3.972 -0.024 RESID 19 (K): C 177.221 177.221 179.582 -2.361 RESID 19 (K): CA 56.421 56.421 58.868 -2.447 RESID 19 (K): CB 29.634 29.634 32.000 -2.366 RESID 19 (K): H 7.476 7.476 7.539 -0.063 RESID 20 (M): N 118.946 118.946 118.258 0.688 RESID 20 (M): HA 4.474 4.474 4.284 0.190 RESID 20 (M): C 173.826 173.826 178.144 -4.318 RESID 20 (M): CA 52.285 52.285 57.576 -5.291 RESID 20 (M): CB 26.921 26.921 32.385 -5.464 RESID 20 (M): H 7.457 7.457 7.519 -0.062 RESID 21 (A): N 123.375 123.375 122.890 0.485 RESID 21 (A): HA 3.552 3.552 4.026 -0.474 RESID 21 (A): C 176.542 176.542 179.722 -3.180 RESID 21 (A): CA 52.651 52.651 55.691 -3.039 RESID 21 (A): CB 16.282 16.282 18.053 -1.771 RESID 21 (A): H 8.549 8.549 8.557 -0.008 RESID 22 (E): N 116.906 116.906 117.137 -0.231 RESID 22 (E): HA 3.673 3.673 4.055 -0.382 RESID 22 (E): C 176.658 176.658 179.216 -2.558 RESID 22 (E): CA 56.605 56.605 58.372 -1.767 RESID 22 (E): CB 26.649 26.649 28.901 -2.252 RESID 22 (E): H 8.085 8.085 8.152 -0.067 RESID 23 (K): N 123.301 123.301 120.265 3.036 RESID 23 (K): HA 3.820 3.820 3.992 -0.172 RESID 23 (K): C 177.363 177.363 179.271 -1.908 RESID 23 (K): CA 56.971 56.971 59.157 -2.186 RESID 23 (K): CB 29.531 29.531 32.128 -2.597 RESID 23 (K): H 7.703 7.703 7.342 0.361 RESID 24 (I): N 121.894 121.894 118.513 3.381 RESID 24 (I): HA 3.296 3.296 3.612 -0.316 RESID 24 (I): C 174.944 174.944 177.806 -2.862 RESID 24 (I): CA 63.233 63.233 65.019 -1.786 RESID 24 (I): CB 34.744 34.744 37.292 -2.548 RESID 24 (I): H 8.458 8.458 7.434 1.024 RESID 25 (N): N 118.580 118.580 119.115 -0.535 RESID 25 (N): HA 4.234 4.234 4.309 -0.075 RESID 25 (N): C 173.567 173.567 177.085 -3.518 RESID 25 (N): CA 52.324 52.324 56.732 -4.408 RESID 25 (N): CB 38.183 38.183 38.330 -0.147 RESID 25 (N): H 8.273 8.273 8.071 0.202 RESID 26 (S): N 112.132 112.132 113.931 -1.799 RESID 26 (S): HA 4.148 4.148 4.361 -0.212 RESID 26 (S): C 172.083 172.083 175.187 -3.104 RESID 26 (S): CA 57.865 57.865 60.112 -2.247 RESID 26 (S): CB 60.816 60.816 63.265 -2.449 RESID 26 (S): H 7.444 7.444 7.867 -0.423 RESID 27 (E): N 120.080 120.080 119.316 0.764 RESID 27 (E): HA 4.100 4.100 4.507 -0.407 RESID 27 (E): C 173.647 173.647 175.977 -2.330 RESID 27 (E): CA 54.202 54.202 56.016 -1.814 RESID 27 (E): CB 26.884 26.884 30.325 -3.441 RESID 27 (E): H 7.453 7.453 7.757 -0.304 RESID 28 (I): N 118.759 118.759 118.738 0.021 RESID 28 (I): HA 4.204 4.204 4.327 -0.123 RESID 28 (I): C 172.474 172.474 174.389 -1.915 RESID 28 (I): CA 57.747 57.747 59.917 -2.170 RESID 28 (I): CB 35.798 35.798 41.108 -5.310 RESID 28 (I): H 7.258 7.258 7.194 0.064 RESID 29 (K): N 130.618 130.618 122.077 8.541 RESID 29 (K): HA 4.005 4.005 4.505 -0.500 RESID 29 (K): C 174.375 174.375 176.722 -2.347 RESID 29 (K): CA 55.659 55.659 55.762 -0.103 RESID 29 (K): CB 29.560 29.560 33.975 -4.415 RESID 29 (K): H 8.588 8.588 8.614 -0.026 RESID 30 (D): N 119.366 119.366 121.453 -2.087 RESID 30 (D): HA 4.402 4.402 4.362 0.040 RESID 30 (D): C 172.580 172.580 175.097 -2.517 RESID 30 (D): CA 53.624 53.624 55.161 -1.537 RESID 30 (D): CB 36.828 36.828 40.643 -3.815 RESID 30 (D): H 8.940 8.940 8.904 0.036 RESID 31 (S): N 114.035 114.035 112.359 1.676 RESID 31 (S): HA 4.781 4.781 4.770 0.011 RESID 31 (S): C 171.136 171.136 174.485 -3.349 RESID 31 (S): CA 55.638 55.638 58.167 -2.529 RESID 31 (S): CB 62.388 62.388 64.922 -2.534 RESID 31 (S): H 8.030 8.030 8.043 -0.013 RESID 32 (E): N 121.406 121.406 121.360 0.046 RESID 32 (E): HA 4.735 4.735 4.754 -0.019 RESID 32 (E): C 171.205 171.205 174.625 -3.420 RESID 32 (E): CA 52.069 52.069 54.668 -2.599 RESID 32 (E): CB 30.890 30.890 34.040 -3.150 RESID 32 (E): H 8.188 8.188 8.474 -0.286 RESID 33 (L): N 126.143 126.143 116.172 9.971 RESID 33 (L): HA 5.285 5.285 5.184 0.101 RESID 33 (L): C 173.401 173.401 175.498 -2.097 RESID 33 (L): CA 51.334 51.334 53.483 -2.149 RESID 33 (L): CB 43.623 43.623 44.945 -1.322 RESID 33 (L): H 8.627 8.627 8.276 0.351 RESID 34 (K): N 127.122 127.122 123.417 3.705 RESID 34 (K): HA 4.599 4.599 4.783 -0.184 RESID 34 (K): C 169.644 169.644 175.266 -5.622 RESID 34 (K): CA 52.353 52.353 54.156 -1.803 RESID 34 (K): CB 34.172 34.172 37.410 -3.238 RESID 34 (K): H 9.399 9.399 8.882 0.517 RESID 35 (E): N 122.766 122.766 120.456 2.310 RESID 35 (E): HA 3.358 3.358 3.894 -0.536 RESID 35 (E): C 172.875 172.875 176.330 -3.455 RESID 35 (E): CA 52.640 52.640 55.593 -2.954 RESID 35 (E): CB 29.268 29.268 30.553 -1.285 RESID 35 (E): H 8.166 8.166 8.334 -0.168 RESID 36 (V): N 126.674 126.674 117.310 9.364 RESID 36 (V): HA 3.861 3.861 4.356 -0.495 RESID 36 (V): C 171.451 171.451 175.566 -4.115 RESID 36 (V): CA 59.537 59.537 60.829 -1.292 RESID 36 (V): CB 29.689 29.689 34.728 -5.039 RESID 36 (V): H 8.632 8.632 7.793 0.840 RESID 37 (K): N 126.181 126.181 121.449 4.732 RESID 37 (K): HA 4.939 4.939 4.931 0.008 RESID 37 (K): CA 52.179 52.179 54.653 -2.474 RESID 37 (K): CB 32.898 32.898 37.132 -4.234 RESID 37 (K): H 7.867 7.867 8.907 -1.040 RESID 38 (V): N 113.540 113.540 114.711 -1.171 RESID 38 (V): HA 4.686 4.686 4.684 0.002 RESID 38 (V): C 173.633 173.633 175.201 -1.568 RESID 38 (V): CA 57.284 57.284 59.637 -2.353 RESID 38 (V): CB 31.964 31.964 35.416 -3.452 RESID 38 (V): H 8.389 8.389 8.537 -0.148 RESID 39 (S): N 118.860 118.860 119.448 -0.588 RESID 39 (S): HA 4.194 4.194 4.461 -0.267 RESID 39 (S): C 173.059 173.059 174.367 -1.308 RESID 39 (S): CA 56.227 56.227 59.368 -3.142 RESID 39 (S): CB 60.771 60.771 63.761 -2.990 RESID 39 (S): H 8.668 8.668 8.304 0.364 RESID 40 (E): N 125.769 125.769 121.969 3.800 RESID 40 (E): HA 4.157 4.157 4.274 -0.117 RESID 40 (E): C 174.484 174.484 176.646 -2.162 RESID 40 (E): CA 55.550 55.550 56.421 -0.871 RESID 40 (E): CB 27.054 27.054 30.888 -3.834 RESID 40 (E): H 8.878 8.878 8.375 0.503 RESID 41 (G): N 112.165 112.165 107.992 4.173 RESID 41 (G): CA 42.707 42.707 44.935 -2.228 RESID 41 (G): H 8.743 8.743 8.739 0.004 RESID 44 (D): N 122.324 122.324 120.972 1.352 RESID 44 (D): CB 42.156 42.156 40.197 1.959 RESID 44 (D): H 7.918 7.918 8.673 -0.755 RESID 45 (A): HA 4.062 4.062 4.138 -0.076 RESID 45 (A): CA 51.410 51.410 51.249 0.161 RESID 45 (A): CB 16.376 16.376 20.365 -3.989 RESID 47 (M): CA 54.118 54.118 55.462 -1.344 RESID 47 (M): CB 27.527 27.527 36.003 -8.476 RESID 48 (Y): N 120.075 120.075 124.068 -3.993 RESID 48 (Y): HA 4.154 4.154 4.392 -0.238 RESID 48 (Y): C 172.217 172.217 175.192 -2.975 RESID 48 (Y): CA 57.377 57.377 58.880 -1.503 RESID 48 (Y): CB 34.496 34.496 38.202 -3.706 RESID 48 (Y): H 7.810 7.810 8.639 -0.829 RESID 49 (K): N 118.369 118.369 127.639 -9.270 RESID 49 (K): H 8.116 8.116 8.257 -0.141 RESID 50 (T): N 116.979 116.979 112.772 4.207 RESID 50 (T): CB 66.373 66.373 69.681 -3.308 RESID 50 (T): H 7.741 7.741 7.546 0.195 RESID 51 (S): N 116.155 116.155 119.393 -3.238 RESID 51 (S): HA 3.771 3.771 4.779 -1.008 RESID 51 (S): C 170.563 170.563 174.408 -3.845 RESID 51 (S): CA 54.840 54.840 58.294 -3.454 RESID 51 (S): CB 60.318 60.318 62.077 -1.759 RESID 51 (S): H 7.853 7.853 8.234 -0.381 RESID 54 (A): N 123.234 123.234 128.849 -5.615 RESID 54 (A): HA 4.248 4.248 4.976 -0.728 RESID 54 (A): CA 51.268 51.268 51.806 -0.537 RESID 54 (A): CB 16.434 16.434 20.569 -4.135 RESID 54 (A): H 8.207 8.207 7.937 0.270 RESID 55 (L): N 118.603 118.603 120.280 -1.677 RESID 55 (L): HA 3.940 3.940 4.337 -0.397 RESID 55 (L): CA 54.711 54.711 55.921 -1.210 RESID 55 (L): CB 38.913 38.913 41.971 -3.058 RESID 55 (L): H 7.960 7.960 8.478 -0.518 RESID 58 (I): HA 3.676 3.676 4.219 -0.543 RESID 58 (I): CA 61.494 61.494 61.846 -0.352 RESID 58 (I): CB 36.054 36.054 39.391 -3.337 RESID 59 (Q): N 117.579 117.579 121.996 -4.417 RESID 59 (Q): HA 4.133 4.133 4.210 -0.077 RESID 59 (Q): CA 54.009 54.009 57.038 -3.030 RESID 59 (Q): CB 26.651 26.651 28.062 -1.411 RESID 59 (Q): H 8.268 8.268 7.964 0.304 RESID 60 (G): N 107.308 107.308 112.597 -5.289 RESID 60 (G): CA 42.979 42.979 45.002 -2.023 RESID 60 (G): H 7.780 7.780 8.850 -1.070 RESID 61 (N): N 117.747 117.747 119.786 -2.039 RESID 61 (N): HA 4.534 4.534 4.784 -0.250 RESID 61 (N): CA 51.235 51.235 52.958 -1.723 RESID 61 (N): CB 36.424 36.424 39.736 -3.312 RESID 61 (N): H 8.108 8.108 7.777 0.331 RESID 64 (F): N 120.102 120.102 122.551 -2.449 RESID 64 (F): HA 4.379 4.379 4.529 -0.150 RESID 64 (F): CA 51.748 51.748 53.443 -1.695 RESID 64 (F): CB 35.275 35.275 38.098 -2.823 RESID 64 (F): H 8.300 8.300 7.821 0.479 RESID 65 (P): HA 4.335 4.335 4.491 -0.156 RESID 65 (P): C 173.870 173.870 176.283 -2.413 RESID 65 (P): CA 60.017 60.017 62.606 -2.589 RESID 65 (P): CB 29.635 29.635 32.561 -2.926 RESID 66 (E): N 121.258 121.258 118.929 2.329 RESID 66 (E): HA 4.234 4.234 4.299 -0.065 RESID 66 (E): C 173.981 173.981 177.251 -3.270 RESID 66 (E): CA 53.787 53.787 55.966 -2.179 RESID 66 (E): CB 27.775 27.775 30.349 -2.574 RESID 66 (E): H 8.316 8.316 8.542 -0.226 RESID 67 (I): N 114.290 114.290 117.315 -3.025 RESID 67 (I): HA 5.129 5.129 4.313 0.816 RESID 67 (I): C 172.700 172.700 175.649 -2.949 RESID 67 (I): CA 56.439 56.439 60.437 -3.998 RESID 67 (I): CB 39.159 39.159 39.725 -0.566 RESID 67 (I): H 8.366 8.366 8.277 0.089 RESID 68 (Q): N 121.422 121.422 119.117 2.305 RESID 68 (Q): HA 4.501 4.501 4.739 -0.238 RESID 68 (Q): C 171.675 171.675 174.480 -2.805 RESID 68 (Q): CA 52.273 52.273 54.539 -2.267 RESID 68 (Q): CB 27.143 27.143 33.144 -6.001 RESID 68 (Q): H 8.737 8.737 8.462 0.275 RESID 69 (L): N 125.311 125.311 116.285 9.026 RESID 69 (L): HA 4.506 4.506 4.779 -0.273 RESID 69 (L): C 172.634 172.634 174.976 -2.342 RESID 69 (L): CA 51.759 51.759 54.143 -2.384 RESID 69 (L): CB 42.404 42.404 43.661 -1.257 RESID 69 (L): H 8.051 8.051 8.248 -0.197 RESID 70 (D): N 122.763 122.763 119.990 2.773 RESID 70 (D): HA 4.423 4.423 4.573 -0.150 RESID 70 (D): CA 51.610 51.610 54.321 -2.711 RESID 70 (D): CB 38.717 38.717 41.742 -3.025 RESID 70 (D): H 8.313 8.313 8.703 -0.390 RESID 71 (N): N 117.413 117.413 118.937 -1.524 RESID 71 (N): HA 4.337 4.337 4.699 -0.362 RESID 71 (N): C 171.770 171.770 174.584 -2.814 RESID 71 (N): CA 51.491 51.491 52.959 -1.468 RESID 71 (N): CB 35.326 35.326 37.921 -2.595 RESID 71 (N): H 8.407 8.407 8.453 -0.046 RESID 72 (I): N 123.752 123.752 124.541 -0.789 RESID 72 (I): HA 3.940 3.940 4.135 -0.195 RESID 72 (I): C 171.621 171.621 174.622 -3.001 RESID 72 (I): CA 57.332 57.332 60.800 -3.468 RESID 72 (I): CB 38.489 38.489 38.294 0.195 RESID 72 (I): H 7.639 7.639 7.710 -0.071 RESID 73 (D): N 125.252 125.252 127.370 -2.118 RESID 73 (D): HA 4.625 4.625 4.687 -0.062 RESID 73 (D): C 174.034 174.034 176.278 -2.244 RESID 73 (D): CA 49.203 49.203 52.771 -3.568 RESID 73 (D): CB 37.024 37.024 42.377 -5.353 RESID 73 (D): H 8.394 8.394 8.573 -0.179 RESID 74 (Y): N 123.108 123.108 124.550 -1.442 RESID 74 (Y): HA 3.878 3.878 4.547 -0.669 RESID 74 (Y): C 173.637 173.637 177.384 -3.747 RESID 74 (Y): CA 59.474 59.474 60.081 -0.607 RESID 74 (Y): CB 34.722 34.722 38.353 -3.631 RESID 74 (Y): H 7.392 7.392 8.941 -1.549 RESID 75 (N): N 109.422 109.422 116.931 -7.509 RESID 75 (N): HA 4.926 4.926 4.535 0.391 RESID 75 (N): C 172.574 172.574 175.699 -3.125 RESID 75 (N): CA 52.761 52.761 56.377 -3.615 RESID 75 (N): CB 35.617 35.617 38.838 -3.221 RESID 75 (N): H 8.058 8.058 8.095 -0.037 RESID 76 (N): N 117.422 117.422 114.940 2.482 RESID 76 (N): HA 4.455 4.455 4.588 -0.133 RESID 76 (N): C 171.132 171.132 174.636 -3.504 RESID 76 (N): CA 51.167 51.167 53.184 -2.017 RESID 76 (N): CB 35.728 35.728 38.439 -2.711 RESID 76 (N): H 7.768 7.768 7.583 0.185 RESID 77 (Y): N 116.873 116.873 118.741 -1.868 RESID 77 (Y): HA 4.363 4.363 4.680 -0.317 RESID 77 (Y): C 172.175 172.175 174.592 -2.417 RESID 77 (Y): CA 55.364 55.364 57.320 -1.956 RESID 77 (Y): CB 37.165 37.165 40.310 -3.145 RESID 77 (Y): H 7.825 7.825 7.554 0.271 RESID 78 (D): N 121.271 121.271 122.713 -1.442 RESID 78 (D): HA 4.805 4.805 4.950 -0.145 RESID 78 (D): C 172.641 172.641 175.629 -2.988 RESID 78 (D): CA 53.255 53.255 55.274 -2.019 RESID 78 (D): CB 41.075 41.075 42.249 -1.174 RESID 78 (D): H 9.058 9.058 8.374 0.684 RESID 79 (L): N 122.985 122.985 118.405 4.580 RESID 79 (L): HA 5.114 5.114 5.002 0.112 RESID 79 (L): C 170.721 170.721 174.427 -3.706 RESID 79 (L): CA 51.316 51.316 54.379 -3.063 RESID 79 (L): CB 42.342 42.342 45.282 -2.939 RESID 79 (L): H 7.893 7.893 7.700 0.193 RESID 80 (I): N 126.364 126.364 124.708 1.656 RESID 80 (I): HA 5.089 5.089 4.894 0.195 RESID 80 (I): C 171.580 171.580 174.044 -2.464 RESID 80 (I): CA 57.417 57.417 60.257 -2.840 RESID 80 (I): CB 38.136 38.136 41.339 -3.203 RESID 80 (I): H 8.717 8.717 8.999 -0.282 RESID 81 (L): N 126.199 126.199 127.422 -1.223 RESID 81 (L): HA 5.135 5.135 5.026 0.109 RESID 81 (L): C 172.979 172.979 175.768 -2.789 RESID 81 (L): CA 49.633 49.633 53.547 -3.914 RESID 81 (L): CB 42.159 42.159 43.982 -1.823 RESID 81 (L): H 9.230 9.230 8.828 0.402 RESID 82 (I): N 120.505 120.505 122.692 -2.187 RESID 82 (I): HA 4.916 4.916 4.923 -0.007 RESID 82 (I): C 173.011 173.011 174.852 -1.841 RESID 82 (I): CA 56.828 56.828 60.179 -3.351 RESID 82 (I): CB 38.068 38.068 40.691 -2.623 RESID 82 (I): H 8.796 8.796 8.788 0.008 RESID 83 (G): N 120.857 120.857 114.525 6.332 RESID 83 (G): CA 40.803 40.803 42.912 -2.109 RESID 83 (G): H 9.525 9.525 8.862 0.663 RESID 84 (S): N 116.007 116.007 117.848 -1.841 RESID 84 (S): HA 5.476 5.476 5.338 0.138 RESID 84 (S): CA 51.937 51.937 55.218 -3.281 RESID 84 (S): CB 64.533 64.533 65.304 -0.771 RESID 84 (S): H 7.617 7.617 8.315 -0.698 RESID 85 (P): HA 5.201 5.201 4.611 0.590 RESID 85 (P): C 173.574 173.574 176.199 -2.625 RESID 85 (P): CA 59.488 59.488 62.294 -2.806 RESID 85 (P): CB 31.140 31.140 32.665 -1.525 RESID 86 (V): N 117.603 117.603 117.732 -0.129 RESID 86 (V): HA 4.373 4.373 4.453 -0.080 RESID 86 (V): C 172.777 172.777 174.519 -1.742 RESID 86 (V): CA 59.603 59.603 61.628 -2.025 RESID 86 (V): CB 29.573 29.573 34.186 -4.613 RESID 86 (V): H 8.194 8.194 8.062 0.132 RESID 87 (W): N 131.187 131.187 127.666 3.521 RESID 87 (W): HA 5.198 5.198 4.778 0.420 RESID 87 (W): C 173.295 173.295 174.349 -1.054 RESID 87 (W): CA 50.784 50.784 58.514 -7.729 RESID 87 (W): CB 27.746 27.746 31.665 -3.918 RESID 87 (W): H 9.637 9.637 8.525 1.112 RESID 88 (S): N 119.829 119.829 113.095 6.734 RESID 88 (S): HA 3.986 3.986 4.732 -0.746 RESID 88 (S): C 172.375 172.375 174.964 -2.589 RESID 88 (S): CA 55.932 55.932 57.416 -1.484 RESID 88 (S): CB 59.178 59.178 63.442 -4.264 RESID 88 (S): H 9.272 9.272 7.700 1.572 RESID 89 (G): N 101.498 101.498 110.835 -9.337 RESID 89 (G): CA 42.671 42.671 46.850 -4.179 RESID 89 (G): H 7.463 7.463 9.015 -1.552 RESID 90 (Y): N 121.064 121.064 116.979 4.085 RESID 90 (Y): HA 4.216 4.216 5.176 -0.960 RESID 90 (Y): CA 54.090 54.090 55.035 -0.945 RESID 90 (Y): CB 37.195 37.195 38.288 -1.093 RESID 90 (Y): H 8.064 8.064 8.000 0.064 RESID 91 (P): HA 4.932 4.932 4.801 0.131 RESID 91 (P): C 171.019 171.019 176.305 -5.286 RESID 91 (P): CA 58.994 58.994 63.557 -4.563 RESID 91 (P): CB 26.493 26.493 32.459 -5.966 RESID 92 (A): N 119.893 119.893 121.389 -1.496 RESID 92 (A): HA 3.451 3.451 4.710 -1.259 RESID 92 (A): C 176.477 176.477 175.598 0.879 RESID 92 (A): CA 49.567 49.567 51.453 -1.886 RESID 92 (A): CB 15.801 15.801 22.259 -6.458 RESID 92 (A): H 7.278 7.278 7.763 -0.485 RESID 93 (T): N 112.992 112.992 109.067 3.925 RESID 93 (T): HA 4.462 4.462 4.836 -0.374 RESID 93 (T): CA 66.871 66.871 59.861 7.010 RESID 93 (T): CB 64.362 64.362 67.874 -3.512 RESID 93 (T): H 6.861 6.861 8.335 -1.474 RESID 94 (P): HA 3.866 3.866 4.434 -0.568 RESID 94 (P): CA 63.021 63.021 63.066 -0.045 RESID 94 (P): CB 29.279 29.279 31.759 -2.480 RESID 95 (I): N 111.298 111.298 117.981 -6.683 RESID 95 (I): HA 3.623 3.623 4.555 -0.932 RESID 95 (I): C 174.264 174.264 175.160 -0.896 RESID 95 (I): CA 57.448 57.448 59.023 -1.575 RESID 95 (I): CB 31.929 31.929 36.276 -4.347 RESID 95 (I): H 7.974 7.974 7.811 0.163 RESID 96 (K): N 123.045 123.045 121.476 1.569 RESID 96 (K): HA 3.112 3.112 4.815 -1.703 RESID 96 (K): C 174.590 174.590 177.929 -3.339 RESID 96 (K): CA 57.145 57.145 57.508 -0.363 RESID 96 (K): CB 28.845 28.845 34.087 -5.242 RESID 96 (K): H 6.958 6.958 8.144 -1.186 RESID 97 (T): N 113.412 113.412 117.080 -3.668 RESID 97 (T): HA 3.461 3.461 4.076 -0.615 RESID 97 (T): C 173.247 173.247 176.740 -3.493 RESID 97 (T): CA 62.809 62.809 66.011 -3.202 RESID 97 (T): CB 65.654 65.654 68.726 -3.072 RESID 97 (T): H 6.366 6.366 8.345 -1.979 RESID 98 (L): N 121.201 121.201 122.762 -1.561 RESID 98 (L): HA 3.634 3.634 4.010 -0.376 RESID 98 (L): C 174.590 174.590 177.925 -3.335 RESID 98 (L): CA 55.621 55.621 58.495 -2.874 RESID 98 (L): CB 39.895 39.895 41.752 -1.857 RESID 98 (L): H 7.554 7.554 8.177 -0.623 RESID 99 (L): N 118.677 118.677 116.269 2.408 RESID 99 (L): HA 3.702 3.702 3.837 -0.135 RESID 99 (L): C 177.457 177.457 178.384 -0.927 RESID 99 (L): CA 55.179 55.179 57.178 -1.998 RESID 99 (L): CB 38.988 38.988 40.461 -1.473 RESID 99 (L): H 8.160 8.160 8.055 0.105 RESID 100 (D): N 118.914 118.914 116.015 2.899 RESID 100 (D): HA 4.229 4.229 4.447 -0.218 RESID 100 (D): C 176.585 176.585 179.271 -2.686 RESID 100 (D): CA 54.516 54.516 56.303 -1.787 RESID 100 (D): CB 37.579 37.579 41.223 -3.644 RESID 100 (D): H 7.872 7.872 7.786 0.086 RESID 101 (Q): N 118.135 118.135 119.331 -1.196 RESID 101 (Q): HA 4.160 4.160 4.187 -0.027 RESID 101 (Q): C 174.601 174.601 178.092 -3.491 RESID 101 (Q): CA 54.960 54.960 58.295 -3.335 RESID 101 (Q): CB 25.550 25.550 29.199 -3.649 RESID 101 (Q): H 7.673 7.673 7.796 -0.123 RESID 102 (M): N 118.420 118.420 116.745 1.675 RESID 102 (M): HA 3.826 3.826 4.149 -0.323 RESID 102 (M): C 172.780 172.780 176.847 -4.067 RESID 102 (M): CA 53.428 53.428 56.331 -2.903 RESID 102 (M): CB 31.221 31.221 31.341 -0.120 RESID 102 (M): H 7.462 7.462 7.708 -0.246 RESID 103 (K): N 116.066 116.066 119.533 -3.467 RESID 103 (K): HA 3.920 3.920 4.196 -0.276 RESID 103 (K): C 173.922 173.922 177.097 -3.175 RESID 103 (K): CA 56.282 56.282 58.156 -1.874 RESID 103 (K): CB 29.491 29.491 31.637 -2.146 RESID 103 (K): H 6.875 6.875 7.672 -0.797 RESID 104 (N): N 114.987 114.987 116.486 -1.499 RESID 104 (N): HA 4.741 4.741 4.990 -0.249 RESID 104 (N): C 172.587 172.587 174.793 -2.206 RESID 104 (N): CA 50.469 50.469 52.669 -2.200 RESID 104 (N): CB 35.822 35.822 40.223 -4.401 RESID 104 (N): H 8.517 8.517 8.128 0.389 RESID 105 (Y): N 122.755 122.755 121.012 1.743 RESID 105 (Y): HA 4.575 4.575 4.437 0.138 RESID 105 (Y): C 174.260 174.260 175.217 -0.957 RESID 105 (Y): CA 55.493 55.493 58.501 -3.008 RESID 105 (Y): CB 36.064 36.064 38.500 -2.436 RESID 105 (Y): H 8.287 8.287 8.113 0.174 RESID 106 (R): N 128.905 128.905 124.286 4.619 RESID 106 (R): HA 4.273 4.273 4.317 -0.044 RESID 106 (R): CA 53.021 53.021 55.401 -2.381 RESID 106 (R): CB 28.130 28.130 30.526 -2.396 RESID 106 (R): H 8.841 8.841 9.006 -0.165 RESID 107 (G): CA 42.497 42.497 45.560 -3.063 RESID 108 (E): N 116.989 116.989 119.342 -2.353 RESID 108 (E): HA 4.631 4.631 4.924 -0.293 RESID 108 (E): CA 53.676 53.676 55.399 -1.723 RESID 108 (E): CB 30.402 30.402 33.402 -3.000 RESID 108 (E): H 7.536 7.536 8.181 -0.645 RESID 109 (V): N 123.416 123.416 121.776 1.640 RESID 109 (V): HA 5.321 5.321 5.034 0.287 RESID 109 (V): CA 57.443 57.443 60.308 -2.865 RESID 109 (V): CB 32.661 32.661 33.372 -0.711 RESID 109 (V): H 8.955 8.955 8.904 0.051 RESID 110 (A): N 127.975 127.975 129.404 -1.429 RESID 110 (A): HA 4.677 4.677 4.980 -0.303 RESID 110 (A): CA 47.441 47.441 49.935 -2.494 RESID 110 (A): CB 18.416 18.416 22.278 -3.862 RESID 110 (A): H 8.860 8.860 8.372 0.488 RESID 111 (S): N 110.482 110.482 117.403 -6.921 RESID 111 (S): HA 5.502 5.502 5.241 0.261 RESID 111 (S): CA 51.630 51.630 56.319 -4.689 RESID 111 (S): CB 62.267 62.267 63.261 -0.994 RESID 111 (S): H 7.484 7.484 7.954 -0.470 RESID 112 (F): N 125.082 125.082 123.244 1.838 RESID 112 (F): HA 6.448 6.448 5.464 0.984 RESID 112 (F): CA 50.434 50.434 54.717 -4.283 RESID 112 (F): CB 40.500 40.500 40.222 0.278 RESID 112 (F): H 8.025 8.025 8.764 -0.739 RESID 113 (F): N 115.872 115.872 118.544 -2.672 RESID 113 (F): HA 5.924 5.924 5.532 0.392 RESID 113 (F): C 173.293 173.293 174.860 -1.567 RESID 113 (F): CA 50.468 50.468 55.045 -4.577 RESID 113 (F): CB 38.393 38.393 41.946 -3.553 RESID 113 (F): H 7.391 7.391 8.256 -0.865 RESID 114 (T): N 108.721 108.721 111.050 -2.329 RESID 114 (T): HA 4.933 4.933 4.550 0.383 RESID 114 (T): C 171.891 171.891 174.451 -2.560 RESID 114 (T): CA 56.815 56.815 60.905 -4.090 RESID 114 (T): CB 67.899 67.899 70.328 -2.429 RESID 114 (T): H 7.951 7.951 8.135 -0.184 RESID 115 (S): N 115.159 115.159 118.972 -3.813 RESID 115 (S): HA 4.608 4.608 4.742 -0.134 RESID 115 (S): C 171.403 171.403 173.223 -1.820 RESID 115 (S): CA 55.570 55.570 58.259 -2.689 RESID 115 (S): CB 61.418 61.418 65.113 -3.695 RESID 115 (S): H 8.229 8.229 8.206 0.023 RESID 116 (A): N 127.211 127.211 127.056 0.155 RESID 116 (A): HA 4.456 4.456 4.934 -0.478 RESID 116 (A): C 175.758 175.758 178.307 -2.549 RESID 116 (A): CA 49.816 49.816 51.778 -1.962 RESID 116 (A): CB 16.831 16.831 20.055 -3.224 RESID 116 (A): H 8.813 8.813 8.287 0.526 RESID 117 (G): N 108.099 108.099 108.774 -0.675 RESID 117 (G): C 171.805 171.805 175.832 -4.027 RESID 117 (G): CA 42.869 42.869 47.196 -4.327 RESID 117 (G): H 8.685 8.685 8.773 -0.088 RESID 118 (T): N 111.284 111.284 112.291 -1.007 RESID 118 (T): HA 4.343 4.343 4.370 -0.027 RESID 118 (T): C 171.769 171.769 173.449 -1.680 RESID 118 (T): CA 58.933 58.933 62.014 -3.081 RESID 118 (T): CB 67.304 67.304 69.576 -2.272 RESID 118 (T): H 7.998 7.998 8.226 -0.228 RESID 119 (N): N 120.253 120.253 118.845 1.408 RESID 119 (N): HA 4.703 4.703 4.923 -0.220 RESID 119 (N): C 172.353 172.353 173.646 -1.293 RESID 119 (N): CA 50.228 50.228 53.211 -2.983 RESID 119 (N): CB 35.376 35.376 41.094 -5.718 RESID 119 (N): H 8.381 8.381 7.822 0.559 RESID 120 (H): HA 4.086 4.086 4.317 -0.231 RESID 120 (H): C 173.395 173.395 176.128 -2.733 RESID 120 (H): CA 55.139 55.139 56.958 -1.819 RESID 120 (H): CB 28.422 28.422 31.374 -2.952 RESID 121 (K): N 119.527 119.527 120.350 -0.823 RESID 121 (K): HA 3.780 3.780 3.829 -0.049 RESID 121 (K): C 176.053 176.053 178.005 -1.952 RESID 121 (K): CA 56.963 56.963 59.213 -2.250 RESID 121 (K): CB 29.660 29.660 32.106 -2.446 RESID 121 (K): H 8.106 8.106 8.475 -0.369 RESID 122 (A): N 121.585 121.585 121.876 -0.291 RESID 122 (A): HA 3.721 3.721 4.011 -0.290 RESID 122 (A): C 175.128 175.128 178.738 -3.610 RESID 122 (A): CA 51.591 51.591 54.128 -2.537 RESID 122 (A): CB 15.704 15.704 17.867 -2.163 RESID 122 (A): H 7.702 7.702 7.903 -0.201 RESID 123 (Y): N 118.803 118.803 120.061 -1.258 RESID 123 (Y): HA 3.366 3.366 3.834 -0.468 RESID 123 (Y): CA 60.091 60.091 61.323 -1.232 RESID 123 (Y): CB 35.102 35.102 38.345 -3.243 RESID 123 (Y): H 7.366 7.366 7.750 -0.384 RESID 124 (V): N 117.530 117.530 118.239 -0.709 RESID 124 (V): HA 3.199 3.199 3.616 -0.417 RESID 124 (V): C 175.375 175.375 178.159 -2.784 RESID 124 (V): CA 64.583 64.583 66.717 -2.134 RESID 124 (V): CB 29.203 29.203 30.540 -1.337 RESID 124 (V): H 7.757 7.757 7.526 0.231 RESID 125 (S): N 114.023 114.023 114.983 -0.960 RESID 125 (S): HA 4.035 4.035 4.086 -0.051 RESID 125 (S): C 174.636 174.636 176.513 -1.877 RESID 125 (S): CA 58.885 58.885 61.663 -2.779 RESID 125 (S): CB 59.666 59.666 62.999 -3.333 RESID 125 (S): H 7.622 7.622 7.618 0.004 RESID 126 (H): N 119.457 119.457 122.383 -2.926 RESID 126 (H): HA 4.196 4.196 3.887 0.309 RESID 126 (H): C 172.942 172.942 176.745 -3.803 RESID 126 (H): CA 54.918 54.918 58.736 -3.818 RESID 126 (H): CB 26.079 26.079 29.414 -3.335 RESID 126 (H): H 8.067 8.067 8.032 0.035 RESID 127 (F): N 120.628 120.628 119.550 1.078 RESID 127 (F): HA 3.199 3.199 4.044 -0.845 RESID 127 (F): C 173.515 173.515 177.128 -3.613 RESID 127 (F): CA 60.681 60.681 60.412 0.269 RESID 127 (F): CB 36.367 36.367 38.868 -2.501 RESID 127 (F): H 9.083 9.083 8.246 0.837 RESID 128 (N): N 114.858 114.858 116.206 -1.348 RESID 128 (N): HA 4.078 4.078 4.213 -0.135 RESID 128 (N): C 175.338 175.338 178.200 -2.862 RESID 128 (N): CA 54.250 54.250 55.632 -1.382 RESID 128 (N): CB 36.021 36.021 37.864 -1.843 RESID 128 (N): H 7.858 7.858 8.192 -0.334 RESID 129 (E): N 119.811 119.811 120.671 -0.860 RESID 129 (E): HA 4.041 4.041 4.166 -0.125 RESID 129 (E): C 176.941 176.941 178.779 -1.838 RESID 129 (E): CA 56.632 56.632 59.124 -2.492 RESID 129 (E): CB 26.938 26.938 29.997 -3.059 RESID 129 (E): H 7.569 7.569 7.887 -0.318 RESID 130 (W): N 120.585 120.585 118.341 2.244 RESID 130 (W): HA 4.472 4.472 4.806 -0.334 RESID 130 (W): C 174.262 174.262 175.287 -1.025 RESID 130 (W): CA 54.673 54.673 56.001 -1.328 RESID 130 (W): CB 26.956 26.956 29.741 -2.784 RESID 130 (W): H 7.964 7.964 7.947 0.017 RESID 131 (A): N 120.522 120.522 118.199 2.323 RESID 131 (A): HA 3.947 3.947 4.397 -0.450 RESID 131 (A): C 172.489 172.489 175.112 -2.623 RESID 131 (A): CA 48.580 48.580 51.429 -2.849 RESID 131 (A): CB 16.539 16.539 19.305 -2.766 RESID 131 (A): H 8.114 8.114 7.304 0.810 RESID 132 (D): N 117.666 117.666 120.735 -3.069 RESID 132 (D): HA 4.206 4.206 4.373 -0.167 RESID 132 (D): C 173.779 173.779 176.455 -2.676 RESID 132 (D): CA 54.313 54.313 54.813 -0.500 RESID 132 (D): CB 39.456 39.456 39.234 0.222 RESID 132 (D): H 6.768 6.768 8.126 -1.357 RESID 133 (G): N 114.922 114.922 112.057 2.865 RESID 133 (G): C 172.101 172.101 173.675 -1.574 RESID 133 (G): CA 42.509 42.509 45.495 -2.986 RESID 133 (G): H 8.645 8.645 8.008 0.637 RESID 134 (L): N 120.101 120.101 121.077 -0.976 RESID 134 (L): HA 4.462 4.462 4.328 0.134 RESID 134 (L): C 174.098 174.098 176.389 -2.291 RESID 134 (L): CA 51.084 51.084 53.499 -2.415 RESID 134 (L): CB 40.509 40.509 41.941 -1.433 RESID 134 (L): H 8.049 8.049 7.422 0.627 RESID 135 (N): N 119.258 119.258 121.062 -1.804 RESID 135 (N): HA 4.639 4.639 4.818 -0.179 RESID 135 (N): C 170.564 170.564 174.408 -3.844 RESID 135 (N): CA 49.253 49.253 53.025 -3.772 RESID 135 (N): CB 33.618 33.618 38.194 -4.576 RESID 135 (N): H 8.567 8.567 8.520 0.047 RESID 136 (V): N 125.460 125.460 125.591 -0.131 RESID 136 (V): HA 4.596 4.596 4.861 -0.265 RESID 136 (V): C 175.318 175.318 176.618 -1.300 RESID 136 (V): CA 58.722 58.722 62.453 -3.731 RESID 136 (V): CB 29.299 29.299 32.285 -2.986 RESID 136 (V): H 7.660 7.660 8.088 -0.428 RESID 137 (I): N 122.021 122.021 123.296 -1.275 RESID 137 (I): HA 4.428 4.428 4.713 -0.285 RESID 137 (I): C 173.943 173.943 175.261 -1.318 RESID 137 (I): CA 58.958 58.958 59.858 -0.900 RESID 137 (I): CB 36.169 36.169 38.936 -2.767 RESID 137 (I): H 9.151 9.151 8.368 0.783 RESID 138 (G): N 108.192 108.192 109.319 -1.127 RESID 138 (G): CA 43.494 43.494 45.930 -2.436 RESID 138 (G): H 6.675 6.675 7.668 -0.993 RESID 139 (V): N 119.673 119.673 116.854 2.819 RESID 139 (V): HA 5.320 5.320 4.793 0.527 RESID 139 (V): C 172.291 172.291 174.816 -2.525 RESID 139 (V): CA 58.209 58.209 60.866 -2.657 RESID 139 (V): CB 32.639 32.639 32.240 0.398 RESID 139 (V): H 8.158 8.158 8.510 -0.352 RESID 140 (A): N 127.104 127.104 126.237 0.867 RESID 140 (A): HA 4.596 4.596 4.832 -0.236 RESID 140 (A): C 171.057 171.057 177.098 -6.041 RESID 140 (A): CA 48.883 48.883 50.761 -1.878 RESID 140 (A): CB 21.428 21.428 21.794 -0.366 RESID 140 (A): H 9.145 9.145 8.191 0.954 RESID 141 (R): N 118.828 118.828 118.878 -0.050 RESID 141 (R): HA 2.740 2.740 3.777 -1.037 RESID 141 (R): C 173.524 173.524 176.548 -3.024 RESID 141 (R): CA 51.886 51.886 54.186 -2.300 RESID 141 (R): CB 28.454 28.454 30.203 -1.749 RESID 141 (R): H 7.759 7.759 8.326 -0.567 RESID 142 (D): N 125.557 125.557 121.127 4.430 RESID 142 (D): HA 3.779 3.779 4.184 -0.405 RESID 142 (D): C 169.292 169.292 176.496 -7.204 RESID 142 (D): CA 53.622 53.622 56.302 -2.680 RESID 142 (D): CB 37.080 37.080 39.914 -2.834 RESID 142 (D): H 9.087 9.087 8.278 0.809 RESID 143 (D): N 119.094 119.094 118.098 0.996 RESID 143 (D): HA 4.254 4.254 4.641 -0.387 RESID 143 (D): C 175.557 175.557 177.755 -2.198 RESID 143 (D): CA 49.079 49.079 54.587 -5.508 RESID 143 (D): CB 36.442 36.442 40.804 -4.362 RESID 143 (D): H 8.175 8.175 8.667 -0.492 RESID 144 (S): N 115.438 115.438 115.318 0.120 RESID 144 (S): HA 3.745 3.745 4.143 -0.398 RESID 144 (S): C 172.820 172.820 173.903 -1.083 RESID 144 (S): CA 59.336 59.336 60.404 -1.067 RESID 144 (S): CB 60.839 60.839 63.086 -2.247 RESID 144 (S): H 7.742 7.742 7.477 0.265 RESID 145 (E): N 119.631 119.631 118.055 1.576 RESID 145 (E): HA 4.319 4.319 4.151 0.168 RESID 145 (E): C 171.927 171.927 175.903 -3.976 RESID 145 (E): CA 52.084 52.084 55.022 -2.938 RESID 145 (E): CB 26.774 26.774 29.576 -2.803 RESID 145 (E): H 7.924 7.924 7.717 0.207 RESID 146 (V): N 118.791 118.791 121.051 -2.260 RESID 146 (V): HA 2.956 2.956 3.512 -0.556 RESID 146 (V): C 174.582 174.582 177.219 -2.637 RESID 146 (V): CA 64.078 64.078 66.609 -2.530 RESID 146 (V): CB 29.140 29.140 31.179 -2.039 RESID 146 (V): H 6.393 6.393 7.449 -1.056 RESID 147 (D): N 119.410 119.410 116.797 2.613 RESID 147 (D): HA 4.070 4.070 4.331 -0.261 RESID 147 (D): C 174.774 174.774 176.861 -2.087 RESID 147 (D): CA 54.322 54.322 56.822 -2.500 RESID 147 (D): CB 37.204 37.204 39.926 -2.722 RESID 147 (D): H 8.393 8.393 8.727 -0.334 RESID 148 (K): N 119.422 119.422 116.347 3.075 RESID 148 (K): HA 3.951 3.951 4.502 -0.551 RESID 148 (K): C 176.410 176.410 176.985 -0.575 RESID 148 (K): CA 55.736 55.736 56.465 -0.730 RESID 148 (K): CB 29.576 29.576 32.873 -3.297 RESID 148 (K): H 7.078 7.078 7.332 -0.254 RESID 149 (W): N 118.168 118.168 120.875 -2.707 RESID 149 (W): HA 4.601 4.601 4.970 -0.369 RESID 149 (W): C 174.199 174.199 176.244 -2.045 RESID 149 (W): CA 53.795 53.795 55.769 -1.974 RESID 149 (W): CB 27.011 27.011 28.175 -1.164 RESID 149 (W): H 7.914 7.914 7.811 0.103 RESID 150 (S): N 109.636 109.636 113.977 -4.341 RESID 150 (S): HA 4.242 4.242 4.572 -0.330 RESID 150 (S): C 170.173 170.173 174.496 -4.323 RESID 150 (S): CA 56.912 56.912 58.803 -1.891 RESID 150 (S): CB 62.087 62.087 63.810 -1.723 RESID 150 (S): H 7.814 7.814 8.214 -0.400 N HA C CA CB H RESID 3 (A): 0.859 -0.232 -1.393 -2.523 -4.179 0.208 RESID 4 (K): -4.523 -0.045 -1.625 -2.004 0.167 -0.121 RESID 5 (K): 6.004 0.155 -1.655 -2.600 -3.851 2.040 RESID 6 (T): 11.479 0.366 -3.152 -0.922 -3.817 0.169 RESID 7 (L): 6.279 -0.185 ----- -2.851 -5.227 -0.181 RESID 8 (I): 5.664 0.130 ----- -3.299 -3.652 1.250 RESID 9 (L): -1.808 0.394 ----- -3.493 0.376 0.080 RESID 10 (Y): -8.974 0.370 ----- -1.919 -1.615 -0.679 RESID 11 (Y): -5.776 -0.045 ----- -2.891 -0.798 -0.590 RESID 14 (S): ----- ----- ----- -4.613 -1.294 ----- RESID 15 (G): 1.525 ----- ----- -1.267 ----- -0.176 RESID 17 (T): ----- 0.158 ----- -0.619 -3.754 ----- RESID 18 (K): ----- 0.293 -4.025 -2.374 -2.046 ----- RESID 19 (K): -0.885 -0.024 -2.361 -2.447 -2.366 -0.063 RESID 20 (M): 0.688 0.190 -4.318 -5.291 -5.464 -0.062 RESID 21 (A): 0.485 -0.474 -3.180 -3.039 -1.771 -0.008 RESID 22 (E): -0.231 -0.382 -2.558 -1.767 -2.252 -0.067 RESID 23 (K): 3.036 -0.172 -1.908 -2.186 -2.597 0.361 RESID 24 (I): 3.381 -0.316 -2.862 -1.786 -2.548 1.024 RESID 25 (N): -0.535 -0.075 -3.518 -4.408 -0.147 0.202 RESID 26 (S): -1.799 -0.212 -3.104 -2.247 -2.449 -0.423 RESID 27 (E): 0.764 -0.407 -2.330 -1.814 -3.441 -0.304 RESID 28 (I): 0.021 -0.123 -1.915 -2.170 -5.310 0.064 RESID 29 (K): 8.541 -0.500 -2.347 -0.103 -4.415 -0.026 RESID 30 (D): -2.087 0.040 -2.517 -1.537 -3.815 0.036 RESID 31 (S): 1.676 0.011 -3.349 -2.529 -2.534 -0.013 RESID 32 (E): 0.046 -0.019 -3.420 -2.599 -3.150 -0.286 RESID 33 (L): 9.971 0.101 -2.097 -2.149 -1.322 0.351 RESID 34 (K): 3.705 -0.184 -5.622 -1.803 -3.238 0.517 RESID 35 (E): 2.310 -0.536 -3.455 -2.954 -1.285 -0.168 RESID 36 (V): 9.364 -0.495 -4.115 -1.292 -5.039 0.840 RESID 37 (K): 4.732 0.008 ----- -2.474 -4.234 -1.040 RESID 38 (V): -1.171 0.002 -1.568 -2.353 -3.452 -0.148 RESID 39 (S): -0.588 -0.267 -1.308 -3.142 -2.990 0.364 RESID 40 (E): 3.800 -0.117 -2.162 -0.871 -3.834 0.503 RESID 41 (G): 4.173 ----- ----- -2.228 ----- 0.004 RESID 44 (D): 1.352 ----- ----- ----- 1.959 -0.755 RESID 45 (A): ----- -0.076 ----- 0.161 -3.989 ----- RESID 47 (M): ----- ----- ----- -1.344 -8.476 ----- RESID 48 (Y): -3.993 -0.238 -2.975 -1.503 -3.706 -0.829 RESID 49 (K): -9.270 ----- ----- ----- ----- -0.141 RESID 50 (T): 4.207 ----- ----- ----- -3.308 0.195 RESID 51 (S): -3.238 -1.008 -3.845 -3.454 -1.759 -0.381 RESID 54 (A): -5.615 -0.728 ----- -0.537 -4.135 0.270 RESID 55 (L): -1.677 -0.397 ----- -1.210 -3.058 -0.518 RESID 58 (I): ----- -0.543 ----- -0.352 -3.337 ----- RESID 59 (Q): -4.417 -0.077 ----- -3.030 -1.411 0.304 RESID 60 (G): -5.289 ----- ----- -2.023 ----- -1.070 RESID 61 (N): -2.039 -0.250 ----- -1.723 -3.312 0.331 RESID 64 (F): -2.449 -0.150 ----- -1.695 -2.823 0.479 RESID 65 (P): ----- -0.156 -2.413 -2.589 -2.926 ----- RESID 66 (E): 2.329 -0.065 -3.270 -2.179 -2.574 -0.226 RESID 67 (I): -3.025 0.816 -2.949 -3.998 -0.566 0.089 RESID 68 (Q): 2.305 -0.238 -2.805 -2.267 -6.001 0.275 RESID 69 (L): 9.026 -0.273 -2.342 -2.384 -1.257 -0.197 RESID 70 (D): 2.773 -0.150 ----- -2.711 -3.025 -0.390 RESID 71 (N): -1.524 -0.362 -2.814 -1.468 -2.595 -0.046 RESID 72 (I): -0.789 -0.195 -3.001 -3.468 0.195 -0.071 RESID 73 (D): -2.118 -0.062 -2.244 -3.568 -5.353 -0.179 RESID 74 (Y): -1.442 -0.669 -3.747 -0.607 -3.631 -1.549 RESID 75 (N): -7.509 0.391 -3.125 -3.615 -3.221 -0.037 RESID 76 (N): 2.482 -0.133 -3.504 -2.017 -2.711 0.185 RESID 77 (Y): -1.868 -0.317 -2.417 -1.956 -3.145 0.271 RESID 78 (D): -1.442 -0.145 -2.988 -2.019 -1.174 0.684 RESID 79 (L): 4.580 0.112 -3.706 -3.063 -2.939 0.193 RESID 80 (I): 1.656 0.195 -2.464 -2.840 -3.203 -0.282 RESID 81 (L): -1.223 0.109 -2.789 -3.914 -1.823 0.402 RESID 82 (I): -2.187 -0.007 -1.841 -3.351 -2.623 0.008 RESID 83 (G): 6.332 ----- ----- -2.109 ----- 0.663 RESID 84 (S): -1.841 0.138 ----- -3.281 -0.771 -0.698 RESID 85 (P): ----- 0.590 -2.625 -2.806 -1.525 ----- RESID 86 (V): -0.129 -0.080 -1.742 -2.025 -4.613 0.132 RESID 87 (W): 3.521 0.420 -1.054 -7.729 -3.918 1.112 RESID 88 (S): 6.734 -0.746 -2.589 -1.484 -4.264 1.572 RESID 89 (G): -9.337 ----- ----- -4.179 ----- -1.552 RESID 90 (Y): 4.085 -0.960 ----- -0.945 -1.093 0.064 RESID 91 (P): ----- 0.131 -5.286 -4.563 -5.966 ----- RESID 92 (A): -1.496 -1.259 0.879 -1.886 -6.458 -0.485 RESID 93 (T): 3.925 -0.374 ----- 7.010 -3.512 -1.474 RESID 94 (P): ----- -0.568 ----- -0.045 -2.480 ----- RESID 95 (I): -6.683 -0.932 -0.896 -1.575 -4.347 0.163 RESID 96 (K): 1.569 -1.703 -3.339 -0.363 -5.242 -1.186 RESID 97 (T): -3.668 -0.615 -3.493 -3.202 -3.072 -1.979 RESID 98 (L): -1.561 -0.376 -3.335 -2.874 -1.857 -0.623 RESID 99 (L): 2.408 -0.135 -0.927 -1.998 -1.473 0.105 RESID 100 (D): 2.899 -0.218 -2.686 -1.787 -3.644 0.086 RESID 101 (Q): -1.196 -0.027 -3.491 -3.335 -3.649 -0.123 RESID 102 (M): 1.675 -0.323 -4.067 -2.903 -0.120 -0.246 RESID 103 (K): -3.467 -0.276 -3.175 -1.874 -2.146 -0.797 RESID 104 (N): -1.499 -0.249 -2.206 -2.200 -4.401 0.389 RESID 105 (Y): 1.743 0.138 -0.957 -3.008 -2.436 0.174 RESID 106 (R): 4.619 -0.044 ----- -2.381 -2.396 -0.165 RESID 107 (G): ----- ----- ----- -3.063 ----- ----- RESID 108 (E): -2.353 -0.293 ----- -1.723 -3.000 -0.645 RESID 109 (V): 1.640 0.287 ----- -2.865 -0.711 0.051 RESID 110 (A): -1.429 -0.303 ----- -2.494 -3.862 0.488 RESID 111 (S): -6.921 0.261 ----- -4.689 -0.994 -0.470 RESID 112 (F): 1.838 0.984 ----- -4.283 0.278 -0.739 RESID 113 (F): -2.672 0.392 -1.567 -4.577 -3.553 -0.865 RESID 114 (T): -2.329 0.383 -2.560 -4.090 -2.429 -0.184 RESID 115 (S): -3.813 -0.134 -1.820 -2.689 -3.695 0.023 RESID 116 (A): 0.155 -0.478 -2.549 -1.962 -3.224 0.526 RESID 117 (G): -0.675 ----- -4.027 -4.327 ----- -0.088 RESID 118 (T): -1.007 -0.027 -1.680 -3.081 -2.272 -0.228 RESID 119 (N): 1.408 -0.220 -1.293 -2.983 -5.718 0.559 RESID 120 (H): ----- -0.231 -2.733 -1.819 -2.952 ----- RESID 121 (K): -0.823 -0.049 -1.952 -2.250 -2.446 -0.369 RESID 122 (A): -0.291 -0.290 -3.610 -2.537 -2.163 -0.201 RESID 123 (Y): -1.258 -0.468 ----- -1.232 -3.243 -0.384 RESID 124 (V): -0.709 -0.417 -2.784 -2.134 -1.337 0.231 RESID 125 (S): -0.960 -0.051 -1.877 -2.779 -3.333 0.004 RESID 126 (H): -2.926 0.309 -3.803 -3.818 -3.335 0.035 RESID 127 (F): 1.078 -0.845 -3.613 0.269 -2.501 0.837 RESID 128 (N): -1.348 -0.135 -2.862 -1.382 -1.843 -0.334 RESID 129 (E): -0.860 -0.125 -1.838 -2.492 -3.059 -0.318 RESID 130 (W): 2.244 -0.334 -1.025 -1.328 -2.784 0.017 RESID 131 (A): 2.323 -0.450 -2.623 -2.849 -2.766 0.810 RESID 132 (D): -3.069 -0.167 -2.676 -0.500 0.222 -1.357 RESID 133 (G): 2.865 ----- -1.574 -2.986 ----- 0.637 RESID 134 (L): -0.976 0.134 -2.291 -2.415 -1.433 0.627 RESID 135 (N): -1.804 -0.179 -3.844 -3.772 -4.576 0.047 RESID 136 (V): -0.131 -0.265 -1.300 -3.731 -2.986 -0.428 RESID 137 (I): -1.275 -0.285 -1.318 -0.900 -2.767 0.783 RESID 138 (G): -1.127 ----- ----- -2.436 ----- -0.993 RESID 139 (V): 2.819 0.527 -2.525 -2.657 0.398 -0.352 RESID 140 (A): 0.867 -0.236 -6.041 -1.878 -0.366 0.954 RESID 141 (R): -0.050 -1.037 -3.024 -2.300 -1.749 -0.567 RESID 142 (D): 4.430 -0.405 -7.204 -2.680 -2.834 0.809 RESID 143 (D): 0.996 -0.387 -2.198 -5.508 -4.362 -0.492 RESID 144 (S): 0.120 -0.398 -1.083 -1.067 -2.247 0.265 RESID 145 (E): 1.576 0.168 -3.976 -2.938 -2.803 0.207 RESID 146 (V): -2.260 -0.556 -2.637 -2.530 -2.039 -1.056 RESID 147 (D): 2.613 -0.261 -2.087 -2.500 -2.722 -0.334 RESID 148 (K): 3.075 -0.551 -0.575 -0.730 -3.297 -0.254 RESID 149 (W): -2.707 -0.369 -2.045 -1.974 -1.164 0.103 RESID 150 (S): -4.341 -0.330 -4.323 -1.891 -1.723 -0.400 DATA CS_STAT_INFO N RMS: 3.762 ppm Count: 124 Average Difference: -0.164 +/- 3.773 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 123 Average Difference: 0.181 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 2.930 ppm Count: 98 Average Difference: 2.684 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 2.761 ppm Count: 134 Average Difference: 2.355 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 3.200 ppm Count: 127 Average Difference: 2.786 +/- 1.580 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 124 Average Difference: 0.058 +/- 0.616 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.823 -0.407 RESID 2 (M): CA 52.847 52.847 56.233 -3.385 RESID 2 (M): CB 30.672 30.672 33.513 -2.841 RESID 3 (A): N 125.563 125.563 129.268 -3.705 RESID 3 (A): HA 4.372 4.372 4.462 -0.090 RESID 3 (A): C 174.728 174.728 175.749 -1.021 RESID 3 (A): CA 49.348 49.348 52.376 -3.027 RESID 3 (A): CB 16.935 16.935 20.134 -3.199 RESID 3 (A): H 8.342 8.342 8.349 -0.007 RESID 4 (K): N 121.767 121.767 125.508 -3.741 RESID 4 (K): HA 4.230 4.230 4.506 -0.276 RESID 4 (K): C 174.577 174.577 176.146 -1.569 RESID 4 (K): CA 53.989 53.989 55.406 -1.417 RESID 4 (K): CB 31.555 31.555 32.286 -0.731 RESID 4 (K): H 8.500 8.500 8.557 -0.057 RESID 5 (K): N 129.654 129.654 121.718 7.936 RESID 5 (K): HA 4.526 4.526 4.379 0.147 RESID 5 (K): C 174.731 174.731 176.458 -1.727 RESID 5 (K): CA 54.746 54.746 56.446 -1.700 RESID 5 (K): CB 29.894 29.894 33.579 -3.685 RESID 5 (K): H 10.035 10.035 8.153 1.882 RESID 6 (T): N 126.212 126.212 113.890 12.322 RESID 6 (T): HA 5.654 5.654 5.565 0.089 RESID 6 (T): C 169.897 169.897 173.722 -3.825 RESID 6 (T): CA 60.647 60.647 61.300 -0.653 RESID 6 (T): CB 68.152 68.152 72.305 -4.153 RESID 6 (T): H 8.557 8.557 8.363 0.194 RESID 7 (L): N 130.776 130.776 123.617 7.159 RESID 7 (L): HA 4.619 4.619 4.980 -0.361 RESID 7 (L): CA 50.096 50.096 53.727 -3.631 RESID 7 (L): CB 41.043 41.043 46.723 -5.680 RESID 7 (L): H 8.610 8.610 8.367 0.243 RESID 8 (I): N 127.175 127.175 122.488 4.687 RESID 8 (I): HA 4.856 4.856 4.835 0.021 RESID 8 (I): CA 57.392 57.392 60.544 -3.151 RESID 8 (I): CB 36.864 36.864 39.674 -2.810 RESID 8 (I): H 9.263 9.263 8.362 0.901 RESID 9 (L): N 127.117 127.117 129.666 -2.549 RESID 9 (L): HA 5.696 5.696 5.165 0.531 RESID 9 (L): CA 49.952 49.952 53.601 -3.649 RESID 9 (L): CB 43.827 43.827 41.761 2.066 RESID 9 (L): H 9.262 9.262 8.368 0.894 RESID 10 (Y): N 113.544 113.544 122.156 -8.612 RESID 10 (Y): HA 5.531 5.531 5.072 0.459 RESID 10 (Y): CA 52.829 52.829 55.017 -2.188 RESID 10 (Y): CB 38.615 38.615 40.992 -2.377 RESID 10 (Y): H 7.425 7.425 7.775 -0.350 RESID 11 (Y): N 121.235 121.235 121.177 0.058 RESID 11 (Y): HA 4.810 4.810 5.186 -0.376 RESID 11 (Y): CA 53.889 53.889 54.951 -1.062 RESID 11 (Y): CB 40.467 40.467 40.546 -0.079 RESID 11 (Y): H 7.781 7.781 8.631 -0.850 RESID 14 (S): CA 54.675 54.675 57.029 -2.354 RESID 14 (S): CB 61.621 61.621 66.139 -4.518 RESID 15 (G): N 110.420 110.420 109.792 0.628 RESID 15 (G): CA 43.727 43.727 46.097 -2.370 RESID 15 (G): H 7.757 7.757 8.583 -0.826 RESID 17 (T): HA 4.122 4.122 4.131 -0.009 RESID 17 (T): CA 64.748 64.748 64.874 -0.126 RESID 17 (T): CB 64.532 64.532 68.608 -4.076 RESID 18 (K): HA 2.918 2.918 3.497 -0.579 RESID 18 (K): C 173.812 173.812 178.316 -4.504 RESID 18 (K): CA 57.003 57.003 60.123 -3.120 RESID 18 (K): CB 29.768 29.768 32.263 -2.495 RESID 19 (K): N 116.699 116.699 117.949 -1.250 RESID 19 (K): HA 3.948 3.948 3.987 -0.039 RESID 19 (K): C 177.221 177.221 179.316 -2.095 RESID 19 (K): CA 56.421 56.421 58.866 -2.445 RESID 19 (K): CB 29.634 29.634 32.030 -2.396 RESID 19 (K): H 7.476 7.476 7.501 -0.025 RESID 20 (M): N 118.946 118.946 114.442 4.504 RESID 20 (M): HA 4.474 4.474 4.527 -0.053 RESID 20 (M): C 173.826 173.826 176.492 -2.666 RESID 20 (M): CA 52.285 52.285 53.722 -1.437 RESID 20 (M): CB 26.921 26.921 30.935 -4.014 RESID 20 (M): H 7.457 7.457 7.501 -0.044 RESID 21 (A): N 123.375 123.375 121.305 2.070 RESID 21 (A): HA 3.552 3.552 4.456 -0.904 RESID 21 (A): C 176.542 176.542 178.900 -2.358 RESID 21 (A): CA 52.651 52.651 53.478 -0.827 RESID 21 (A): CB 16.282 16.282 19.976 -3.694 RESID 21 (A): H 8.549 8.549 7.603 0.946 RESID 22 (E): N 116.906 116.906 119.394 -2.488 RESID 22 (E): HA 3.673 3.673 3.947 -0.275 RESID 22 (E): C 176.658 176.658 179.028 -2.370 RESID 22 (E): CA 56.605 56.605 59.592 -2.987 RESID 22 (E): CB 26.649 26.649 29.477 -2.828 RESID 22 (E): H 8.085 8.085 7.959 0.126 RESID 23 (K): N 123.301 123.301 119.440 3.861 RESID 23 (K): HA 3.820 3.820 4.042 -0.222 RESID 23 (K): C 177.363 177.363 178.950 -1.587 RESID 23 (K): CA 56.971 56.971 59.175 -2.204 RESID 23 (K): CB 29.531 29.531 32.080 -2.549 RESID 23 (K): H 7.703 7.703 7.344 0.359 RESID 24 (I): N 121.894 121.894 117.741 4.153 RESID 24 (I): HA 3.296 3.296 3.614 -0.318 RESID 24 (I): C 174.944 174.944 177.891 -2.947 RESID 24 (I): CA 63.233 63.233 64.548 -1.315 RESID 24 (I): CB 34.744 34.744 37.471 -2.727 RESID 24 (I): H 8.458 8.458 7.893 0.565 RESID 25 (N): N 118.580 118.580 116.998 1.582 RESID 25 (N): HA 4.234 4.234 4.380 -0.146 RESID 25 (N): C 173.567 173.567 176.546 -2.979 RESID 25 (N): CA 52.324 52.324 55.976 -3.652 RESID 25 (N): CB 38.183 38.183 38.800 -0.617 RESID 25 (N): H 8.273 8.273 8.052 0.221 RESID 26 (S): N 112.132 112.132 113.839 -1.707 RESID 26 (S): HA 4.148 4.148 4.390 -0.242 RESID 26 (S): C 172.083 172.083 175.200 -3.117 RESID 26 (S): CA 57.865 57.865 60.033 -2.168 RESID 26 (S): CB 60.816 60.816 63.541 -2.725 RESID 26 (S): H 7.444 7.444 7.742 -0.298 RESID 27 (E): N 120.080 120.080 119.364 0.716 RESID 27 (E): HA 4.100 4.100 4.417 -0.317 RESID 27 (E): C 173.647 173.647 175.483 -1.836 RESID 27 (E): CA 54.202 54.202 56.252 -2.050 RESID 27 (E): CB 26.884 26.884 30.023 -3.139 RESID 27 (E): H 7.453 7.453 7.604 -0.151 RESID 28 (I): N 118.759 118.759 119.137 -0.378 RESID 28 (I): HA 4.204 4.204 4.332 -0.128 RESID 28 (I): C 172.474 172.474 174.998 -2.524 RESID 28 (I): CA 57.747 57.747 59.842 -2.095 RESID 28 (I): CB 35.798 35.798 40.890 -5.092 RESID 28 (I): H 7.258 7.258 7.165 0.093 RESID 29 (K): N 130.618 130.618 127.187 3.431 RESID 29 (K): HA 4.005 4.005 4.239 -0.234 RESID 29 (K): C 174.375 174.375 176.426 -2.051 RESID 29 (K): CA 55.659 55.659 57.666 -2.007 RESID 29 (K): CB 29.560 29.560 32.718 -3.158 RESID 29 (K): H 8.588 8.588 8.689 -0.101 RESID 30 (D): N 119.366 119.366 119.777 -0.411 RESID 30 (D): HA 4.402 4.402 4.390 0.012 RESID 30 (D): C 172.580 172.580 175.673 -3.093 RESID 30 (D): CA 53.624 53.624 55.246 -1.622 RESID 30 (D): CB 36.828 36.828 40.785 -3.957 RESID 30 (D): H 8.940 8.940 8.731 0.209 RESID 31 (S): N 114.035 114.035 114.109 -0.074 RESID 31 (S): HA 4.781 4.781 4.526 0.255 RESID 31 (S): C 171.136 171.136 173.767 -2.631 RESID 31 (S): CA 55.638 55.638 59.257 -3.619 RESID 31 (S): CB 62.388 62.388 64.229 -1.841 RESID 31 (S): H 8.030 8.030 7.847 0.183 RESID 32 (E): N 121.406 121.406 117.980 3.426 RESID 32 (E): HA 4.735 4.735 4.684 0.051 RESID 32 (E): C 171.205 171.205 174.796 -3.591 RESID 32 (E): CA 52.069 52.069 55.388 -3.319 RESID 32 (E): CB 30.890 30.890 33.117 -2.227 RESID 32 (E): H 8.188 8.188 8.393 -0.205 RESID 33 (L): N 126.143 126.143 117.435 8.708 RESID 33 (L): HA 5.285 5.285 5.441 -0.156 RESID 33 (L): C 173.401 173.401 175.690 -2.289 RESID 33 (L): CA 51.334 51.334 53.197 -1.863 RESID 33 (L): CB 43.623 43.623 45.110 -1.487 RESID 33 (L): H 8.627 8.627 8.418 0.209 RESID 34 (K): N 127.122 127.122 123.153 3.969 RESID 34 (K): HA 4.599 4.599 4.726 -0.127 RESID 34 (K): C 169.644 169.644 174.622 -4.978 RESID 34 (K): CA 52.353 52.353 54.024 -1.671 RESID 34 (K): CB 34.172 34.172 36.905 -2.733 RESID 34 (K): H 9.399 9.399 9.009 0.390 RESID 35 (E): N 122.766 122.766 121.201 1.565 RESID 35 (E): HA 3.358 3.358 4.615 -1.257 RESID 35 (E): C 172.875 172.875 175.471 -2.596 RESID 35 (E): CA 52.640 52.640 54.705 -2.065 RESID 35 (E): CB 29.268 29.268 31.983 -2.715 RESID 35 (E): H 8.166 8.166 8.287 -0.121 RESID 36 (V): N 126.674 126.674 120.658 6.016 RESID 36 (V): HA 3.861 3.861 4.378 -0.517 RESID 36 (V): C 171.451 171.451 174.865 -3.414 RESID 36 (V): CA 59.537 59.537 60.681 -1.144 RESID 36 (V): CB 29.689 29.689 33.224 -3.535 RESID 36 (V): H 8.632 8.632 7.830 0.802 RESID 37 (K): N 126.181 126.181 127.729 -1.548 RESID 37 (K): HA 4.939 4.939 4.789 0.150 RESID 37 (K): CA 52.179 52.179 55.073 -2.894 RESID 37 (K): CB 32.898 32.898 34.508 -1.610 RESID 37 (K): H 7.867 7.867 8.918 -1.051 RESID 38 (V): N 113.540 113.540 115.639 -2.099 RESID 38 (V): HA 4.686 4.686 5.136 -0.450 RESID 38 (V): C 173.633 173.633 175.228 -1.595 RESID 38 (V): CA 57.284 57.284 59.716 -2.432 RESID 38 (V): CB 31.964 31.964 34.816 -2.853 RESID 38 (V): H 8.389 8.389 8.212 0.177 RESID 39 (S): N 118.860 118.860 117.967 0.893 RESID 39 (S): HA 4.194 4.194 4.574 -0.380 RESID 39 (S): C 173.059 173.059 174.686 -1.627 RESID 39 (S): CA 56.227 56.227 57.755 -1.528 RESID 39 (S): CB 60.771 60.771 64.686 -3.915 RESID 39 (S): H 8.668 8.668 8.447 0.221 RESID 40 (E): N 125.769 125.769 119.688 6.081 RESID 40 (E): HA 4.157 4.157 4.445 -0.288 RESID 40 (E): C 174.484 174.484 177.710 -3.226 RESID 40 (E): CA 55.550 55.550 57.046 -1.496 RESID 40 (E): CB 27.054 27.054 31.422 -4.368 RESID 40 (E): H 8.878 8.878 8.435 0.443 RESID 41 (G): N 112.165 112.165 108.899 3.266 RESID 41 (G): CA 42.707 42.707 45.753 -3.046 RESID 41 (G): H 8.743 8.743 8.682 0.061 RESID 44 (D): N 122.324 122.324 117.991 4.333 RESID 44 (D): CB 42.156 42.156 41.154 1.002 RESID 44 (D): H 7.918 7.918 8.450 -0.532 RESID 45 (A): HA 4.062 4.062 4.362 -0.300 RESID 45 (A): CA 51.410 51.410 52.514 -1.105 RESID 45 (A): CB 16.376 16.376 20.198 -3.822 RESID 47 (M): CA 54.118 54.118 54.550 -0.432 RESID 47 (M): CB 27.527 27.527 34.723 -7.196 RESID 48 (Y): N 120.075 120.075 119.423 0.652 RESID 48 (Y): HA 4.154 4.154 4.894 -0.740 RESID 48 (Y): C 172.217 172.217 174.781 -2.564 RESID 48 (Y): CA 57.377 57.377 58.373 -0.996 RESID 48 (Y): CB 34.496 34.496 40.366 -5.870 RESID 48 (Y): H 7.810 7.810 8.512 -0.702 RESID 49 (K): N 118.369 118.369 125.646 -7.277 RESID 49 (K): H 8.116 8.116 8.374 -0.258 RESID 50 (T): N 116.979 116.979 114.224 2.755 RESID 50 (T): CB 66.373 66.373 69.072 -2.699 RESID 50 (T): H 7.741 7.741 7.747 -0.006 RESID 51 (S): N 116.155 116.155 111.088 5.067 RESID 51 (S): HA 3.771 3.771 4.623 -0.852 RESID 51 (S): C 170.563 170.563 172.610 -2.047 RESID 51 (S): CA 54.840 54.840 56.862 -2.022 RESID 51 (S): CB 60.318 60.318 65.089 -4.771 RESID 51 (S): H 7.853 7.853 7.271 0.582 RESID 54 (A): N 123.234 123.234 123.073 0.161 RESID 54 (A): HA 4.248 4.248 3.955 0.293 RESID 54 (A): CA 51.268 51.268 53.674 -2.406 RESID 54 (A): CB 16.434 16.434 17.746 -1.312 RESID 54 (A): H 8.207 8.207 8.187 0.020 RESID 55 (L): N 118.603 118.603 123.441 -4.838 RESID 55 (L): HA 3.940 3.940 4.209 -0.269 RESID 55 (L): CA 54.711 54.711 55.938 -1.227 RESID 55 (L): CB 38.913 38.913 40.090 -1.177 RESID 55 (L): H 7.960 7.960 8.164 -0.204 RESID 58 (I): HA 3.676 3.676 4.143 -0.467 RESID 58 (I): CA 61.494 61.494 61.376 0.118 RESID 58 (I): CB 36.054 36.054 39.728 -3.674 RESID 59 (Q): N 117.579 117.579 122.081 -4.502 RESID 59 (Q): HA 4.133 4.133 4.181 -0.048 RESID 59 (Q): CA 54.009 54.009 56.869 -2.860 RESID 59 (Q): CB 26.651 26.651 27.573 -0.922 RESID 59 (Q): H 8.268 8.268 8.500 -0.232 RESID 60 (G): N 107.308 107.308 112.924 -5.616 RESID 60 (G): CA 42.979 42.979 45.364 -2.385 RESID 60 (G): H 7.780 7.780 8.498 -0.718 RESID 61 (N): N 117.747 117.747 119.563 -1.816 RESID 61 (N): HA 4.534 4.534 4.795 -0.261 RESID 61 (N): CA 51.235 51.235 52.984 -1.749 RESID 61 (N): CB 36.424 36.424 40.160 -3.736 RESID 61 (N): H 8.108 8.108 7.829 0.279 RESID 64 (F): N 120.102 120.102 123.172 -3.070 RESID 64 (F): HA 4.379 4.379 4.563 -0.184 RESID 64 (F): CA 51.748 51.748 54.099 -2.351 RESID 64 (F): CB 35.275 35.275 38.165 -2.890 RESID 64 (F): H 8.300 8.300 7.350 0.950 RESID 65 (P): HA 4.335 4.335 4.550 -0.215 RESID 65 (P): C 173.870 173.870 176.155 -2.285 RESID 65 (P): CA 60.017 60.017 62.555 -2.538 RESID 65 (P): CB 29.635 29.635 32.656 -3.021 RESID 66 (E): N 121.258 121.258 120.059 1.199 RESID 66 (E): HA 4.234 4.234 4.274 -0.040 RESID 66 (E): C 173.981 173.981 176.453 -2.472 RESID 66 (E): CA 53.787 53.787 56.027 -2.240 RESID 66 (E): CB 27.775 27.775 31.044 -3.268 RESID 66 (E): H 8.316 8.316 8.424 -0.108 RESID 67 (I): N 114.290 114.290 116.878 -2.588 RESID 67 (I): HA 5.129 5.129 4.870 0.260 RESID 67 (I): C 172.700 172.700 175.486 -2.786 RESID 67 (I): CA 56.439 56.439 59.526 -3.087 RESID 67 (I): CB 39.159 39.159 39.713 -0.554 RESID 67 (I): H 8.366 8.366 8.190 0.176 RESID 68 (Q): N 121.422 121.422 123.292 -1.870 RESID 68 (Q): HA 4.501 4.501 4.841 -0.340 RESID 68 (Q): C 171.675 171.675 174.318 -2.643 RESID 68 (Q): CA 52.273 52.273 54.856 -2.583 RESID 68 (Q): CB 27.143 27.143 31.664 -4.521 RESID 68 (Q): H 8.737 8.737 8.230 0.507 RESID 69 (L): N 125.311 125.311 119.136 6.175 RESID 69 (L): HA 4.506 4.506 4.747 -0.241 RESID 69 (L): C 172.634 172.634 174.773 -2.139 RESID 69 (L): CA 51.759 51.759 53.833 -2.074 RESID 69 (L): CB 42.404 42.404 43.536 -1.132 RESID 69 (L): H 8.051 8.051 8.280 -0.229 RESID 70 (D): N 122.763 122.763 119.850 2.913 RESID 70 (D): HA 4.423 4.423 4.709 -0.286 RESID 70 (D): CA 51.610 51.610 53.090 -1.480 RESID 70 (D): CB 38.717 38.717 42.100 -3.383 RESID 70 (D): H 8.313 8.313 8.535 -0.222 RESID 71 (N): N 117.413 117.413 119.077 -1.664 RESID 71 (N): HA 4.337 4.337 4.632 -0.295 RESID 71 (N): C 171.770 171.770 174.898 -3.128 RESID 71 (N): CA 51.491 51.491 53.088 -1.597 RESID 71 (N): CB 35.326 35.326 37.674 -2.348 RESID 71 (N): H 8.407 8.407 8.451 -0.044 RESID 72 (I): N 123.752 123.752 122.776 0.976 RESID 72 (I): HA 3.940 3.940 4.059 -0.119 RESID 72 (I): C 171.621 171.621 174.911 -3.290 RESID 72 (I): CA 57.332 57.332 61.443 -4.111 RESID 72 (I): CB 38.489 38.489 38.662 -0.173 RESID 72 (I): H 7.639 7.639 7.611 0.028 RESID 73 (D): N 125.252 125.252 124.381 0.871 RESID 73 (D): HA 4.625 4.625 4.520 0.105 RESID 73 (D): C 174.034 174.034 175.101 -1.067 RESID 73 (D): CA 49.203 49.203 52.541 -3.338 RESID 73 (D): CB 37.024 37.024 43.380 -6.356 RESID 73 (D): H 8.394 8.394 8.389 0.005 RESID 74 (Y): N 123.108 123.108 121.863 1.245 RESID 74 (Y): HA 3.878 3.878 4.528 -0.650 RESID 74 (Y): C 173.637 173.637 177.469 -3.832 RESID 74 (Y): CA 59.474 59.474 59.477 -0.003 RESID 74 (Y): CB 34.722 34.722 38.754 -4.032 RESID 74 (Y): H 7.392 7.392 8.467 -1.075 RESID 75 (N): N 109.422 109.422 117.933 -8.511 RESID 75 (N): HA 4.926 4.926 4.523 0.403 RESID 75 (N): C 172.574 172.574 176.267 -3.693 RESID 75 (N): CA 52.761 52.761 56.127 -3.366 RESID 75 (N): CB 35.617 35.617 38.499 -2.882 RESID 75 (N): H 8.058 8.058 8.965 -0.907 RESID 76 (N): N 117.422 117.422 115.757 1.665 RESID 76 (N): HA 4.455 4.455 4.577 -0.122 RESID 76 (N): C 171.132 171.132 175.033 -3.901 RESID 76 (N): CA 51.167 51.167 53.768 -2.601 RESID 76 (N): CB 35.728 35.728 38.472 -2.744 RESID 76 (N): H 7.768 7.768 7.936 -0.168 RESID 77 (Y): N 116.873 116.873 117.340 -0.467 RESID 77 (Y): HA 4.363 4.363 4.597 -0.234 RESID 77 (Y): C 172.175 172.175 174.599 -2.424 RESID 77 (Y): CA 55.364 55.364 58.489 -3.125 RESID 77 (Y): CB 37.165 37.165 40.557 -3.392 RESID 77 (Y): H 7.825 7.825 7.608 0.217 RESID 78 (D): N 121.271 121.271 118.065 3.206 RESID 78 (D): HA 4.805 4.805 5.138 -0.333 RESID 78 (D): C 172.641 172.641 175.173 -2.532 RESID 78 (D): CA 53.255 53.255 53.286 -0.031 RESID 78 (D): CB 41.075 41.075 44.279 -3.204 RESID 78 (D): H 9.058 9.058 8.654 0.404 RESID 79 (L): N 122.985 122.985 120.124 2.861 RESID 79 (L): HA 5.114 5.114 5.102 0.012 RESID 79 (L): C 170.721 170.721 174.557 -3.836 RESID 79 (L): CA 51.316 51.316 54.633 -3.317 RESID 79 (L): CB 42.342 42.342 45.728 -3.386 RESID 79 (L): H 7.893 7.893 7.937 -0.044 RESID 80 (I): N 126.364 126.364 124.009 2.355 RESID 80 (I): HA 5.089 5.089 4.874 0.215 RESID 80 (I): C 171.580 171.580 173.839 -2.259 RESID 80 (I): CA 57.417 57.417 60.309 -2.892 RESID 80 (I): CB 38.136 38.136 41.710 -3.574 RESID 80 (I): H 8.717 8.717 9.071 -0.354 RESID 81 (L): N 126.199 126.199 126.341 -0.142 RESID 81 (L): HA 5.135 5.135 5.330 -0.196 RESID 81 (L): C 172.979 172.979 175.887 -2.908 RESID 81 (L): CA 49.633 49.633 52.695 -3.062 RESID 81 (L): CB 42.159 42.159 44.161 -2.002 RESID 81 (L): H 9.230 9.230 9.009 0.221 RESID 82 (I): N 120.505 120.505 119.110 1.395 RESID 82 (I): HA 4.916 4.916 5.011 -0.095 RESID 82 (I): C 173.011 173.011 174.353 -1.342 RESID 82 (I): CA 56.828 56.828 59.488 -2.660 RESID 82 (I): CB 38.068 38.068 41.991 -3.923 RESID 82 (I): H 8.796 8.796 8.419 0.377 RESID 83 (G): N 120.857 120.857 110.217 10.640 RESID 83 (G): CA 40.803 40.803 43.397 -2.594 RESID 83 (G): H 9.525 9.525 7.926 1.599 RESID 84 (S): N 116.007 116.007 115.535 0.472 RESID 84 (S): HA 5.476 5.476 5.113 0.363 RESID 84 (S): CA 51.937 51.937 56.312 -4.375 RESID 84 (S): CB 64.533 64.533 65.117 -0.584 RESID 84 (S): H 7.617 7.617 7.680 -0.063 RESID 85 (P): HA 5.201 5.201 4.583 0.618 RESID 85 (P): C 173.574 173.574 175.982 -2.408 RESID 85 (P): CA 59.488 59.488 62.629 -3.141 RESID 85 (P): CB 31.140 31.140 32.686 -1.546 RESID 86 (V): N 117.603 117.603 116.551 1.052 RESID 86 (V): HA 4.373 4.373 4.350 0.023 RESID 86 (V): C 172.777 172.777 173.712 -0.935 RESID 86 (V): CA 59.603 59.603 61.599 -1.996 RESID 86 (V): CB 29.573 29.573 35.315 -5.742 RESID 86 (V): H 8.194 8.194 8.036 0.158 RESID 87 (W): N 131.187 131.187 126.374 4.813 RESID 87 (W): HA 5.198 5.198 4.924 0.274 RESID 87 (W): C 173.295 173.295 174.074 -0.779 RESID 87 (W): CA 50.784 50.784 57.684 -6.900 RESID 87 (W): CB 27.746 27.746 32.859 -5.113 RESID 87 (W): H 9.637 9.637 8.482 1.155 RESID 88 (S): N 119.829 119.829 111.954 7.875 RESID 88 (S): HA 3.986 3.986 4.833 -0.847 RESID 88 (S): C 172.375 172.375 174.763 -2.388 RESID 88 (S): CA 55.932 55.932 56.816 -0.884 RESID 88 (S): CB 59.178 59.178 63.976 -4.798 RESID 88 (S): H 9.272 9.272 7.633 1.639 RESID 89 (G): N 101.498 101.498 113.043 -11.545 RESID 89 (G): CA 42.671 42.671 46.997 -4.326 RESID 89 (G): H 7.463 7.463 9.535 -2.072 RESID 90 (Y): N 121.064 121.064 115.099 5.965 RESID 90 (Y): HA 4.216 4.216 4.958 -0.742 RESID 90 (Y): CA 54.090 54.090 54.282 -0.192 RESID 90 (Y): CB 37.195 37.195 36.717 0.478 RESID 90 (Y): H 8.064 8.064 8.240 -0.176 RESID 91 (P): HA 4.932 4.932 4.693 0.239 RESID 91 (P): C 171.019 171.019 175.042 -4.023 RESID 91 (P): CA 58.994 58.994 62.665 -3.671 RESID 91 (P): CB 26.493 26.493 29.787 -3.294 RESID 92 (A): N 119.893 119.893 122.710 -2.817 RESID 92 (A): HA 3.451 3.451 4.510 -1.059 RESID 92 (A): C 176.477 176.477 175.970 0.507 RESID 92 (A): CA 49.567 49.567 52.177 -2.610 RESID 92 (A): CB 15.801 15.801 20.695 -4.894 RESID 92 (A): H 7.278 7.278 7.554 -0.276 RESID 93 (T): N 112.992 112.992 109.832 3.160 RESID 93 (T): HA 4.462 4.462 4.453 0.009 RESID 93 (T): CA 66.871 66.871 59.328 7.543 RESID 93 (T): CB 64.362 64.362 67.851 -3.489 RESID 93 (T): H 6.861 6.861 8.098 -1.237 RESID 94 (P): HA 3.866 3.866 4.429 -0.563 RESID 94 (P): CA 63.021 63.021 63.625 -0.604 RESID 94 (P): CB 29.279 29.279 31.206 -1.927 RESID 95 (I): N 111.298 111.298 117.002 -5.704 RESID 95 (I): HA 3.623 3.623 4.161 -0.538 RESID 95 (I): C 174.264 174.264 177.455 -3.191 RESID 95 (I): CA 57.448 57.448 60.111 -2.663 RESID 95 (I): CB 31.929 31.929 36.526 -4.597 RESID 95 (I): H 7.974 7.974 7.787 0.187 RESID 96 (K): N 123.045 123.045 122.373 0.672 RESID 96 (K): HA 3.112 3.112 4.066 -0.954 RESID 96 (K): C 174.590 174.590 178.695 -4.105 RESID 96 (K): CA 57.145 57.145 59.192 -2.047 RESID 96 (K): CB 28.845 28.845 31.824 -2.979 RESID 96 (K): H 6.958 6.958 7.357 -0.399 RESID 97 (T): N 113.412 113.412 115.275 -1.863 RESID 97 (T): HA 3.461 3.461 4.078 -0.617 RESID 97 (T): C 173.247 173.247 176.970 -3.723 RESID 97 (T): CA 62.809 62.809 66.322 -3.513 RESID 97 (T): CB 65.654 65.654 68.555 -2.901 RESID 97 (T): H 6.366 6.366 8.051 -1.685 RESID 98 (L): N 121.201 121.201 123.363 -2.162 RESID 98 (L): HA 3.634 3.634 4.014 -0.380 RESID 98 (L): C 174.590 174.590 177.604 -3.014 RESID 98 (L): CA 55.621 55.621 57.316 -1.695 RESID 98 (L): CB 39.895 39.895 40.955 -1.060 RESID 98 (L): H 7.554 7.554 8.042 -0.488 RESID 99 (L): N 118.677 118.677 117.036 1.641 RESID 99 (L): HA 3.702 3.702 3.864 -0.162 RESID 99 (L): C 177.457 177.457 178.141 -0.684 RESID 99 (L): CA 55.179 55.179 57.235 -2.056 RESID 99 (L): CB 38.988 38.988 41.547 -2.559 RESID 99 (L): H 8.160 8.160 7.810 0.350 RESID 100 (D): N 118.914 118.914 116.302 2.612 RESID 100 (D): HA 4.229 4.229 4.700 -0.471 RESID 100 (D): C 176.585 176.585 178.350 -1.765 RESID 100 (D): CA 54.516 54.516 55.242 -0.726 RESID 100 (D): CB 37.579 37.579 41.888 -4.309 RESID 100 (D): H 7.872 7.872 7.872 0.000 RESID 101 (Q): N 118.135 118.135 119.795 -1.660 RESID 101 (Q): HA 4.160 4.160 4.203 -0.043 RESID 101 (Q): C 174.601 174.601 178.591 -3.990 RESID 101 (Q): CA 54.960 54.960 58.277 -3.317 RESID 101 (Q): CB 25.550 25.550 29.183 -3.633 RESID 101 (Q): H 7.673 7.673 7.583 0.090 RESID 102 (M): N 118.420 118.420 118.260 0.160 RESID 102 (M): HA 3.826 3.826 4.269 -0.443 RESID 102 (M): C 172.780 172.780 176.781 -4.001 RESID 102 (M): CA 53.428 53.428 56.124 -2.696 RESID 102 (M): CB 31.221 31.221 30.679 0.542 RESID 102 (M): H 7.462 7.462 8.383 -0.921 RESID 103 (K): N 116.066 116.066 119.379 -3.313 RESID 103 (K): HA 3.920 3.920 4.120 -0.200 RESID 103 (K): C 173.922 173.922 177.844 -3.922 RESID 103 (K): CA 56.282 56.282 58.790 -2.508 RESID 103 (K): CB 29.491 29.491 32.032 -2.541 RESID 103 (K): H 6.875 6.875 7.891 -1.016 RESID 104 (N): N 114.987 114.987 113.004 1.983 RESID 104 (N): HA 4.741 4.741 4.813 -0.072 RESID 104 (N): C 172.587 172.587 175.491 -2.904 RESID 104 (N): CA 50.469 50.469 52.559 -2.090 RESID 104 (N): CB 35.822 35.822 39.250 -3.428 RESID 104 (N): H 8.517 8.517 8.106 0.411 RESID 105 (Y): N 122.755 122.755 122.850 -0.095 RESID 105 (Y): HA 4.575 4.575 4.346 0.229 RESID 105 (Y): C 174.260 174.260 175.016 -0.756 RESID 105 (Y): CA 55.493 55.493 60.288 -4.795 RESID 105 (Y): CB 36.064 36.064 38.981 -2.917 RESID 105 (Y): H 8.287 8.287 7.841 0.446 RESID 106 (R): N 128.905 128.905 125.180 3.725 RESID 106 (R): HA 4.273 4.273 4.201 0.072 RESID 106 (R): CA 53.021 53.021 55.083 -2.062 RESID 106 (R): CB 28.130 28.130 33.826 -5.696 RESID 106 (R): H 8.841 8.841 8.183 0.658 RESID 107 (G): CA 42.497 42.497 44.633 -2.136 RESID 108 (E): N 116.989 116.989 121.394 -4.405 RESID 108 (E): HA 4.631 4.631 4.739 -0.108 RESID 108 (E): CA 53.676 53.676 55.737 -2.061 RESID 108 (E): CB 30.402 30.402 33.976 -3.574 RESID 108 (E): H 7.536 7.536 8.433 -0.897 RESID 109 (V): N 123.416 123.416 124.461 -1.045 RESID 109 (V): HA 5.321 5.321 5.052 0.269 RESID 109 (V): CA 57.443 57.443 60.776 -3.333 RESID 109 (V): CB 32.661 32.661 34.230 -1.569 RESID 109 (V): H 8.955 8.955 9.296 -0.341 RESID 110 (A): N 127.975 127.975 128.275 -0.300 RESID 110 (A): HA 4.677 4.677 5.055 -0.378 RESID 110 (A): CA 47.441 47.441 50.190 -2.749 RESID 110 (A): CB 18.416 18.416 22.161 -3.745 RESID 110 (A): H 8.860 8.860 8.542 0.318 RESID 111 (S): N 110.482 110.482 116.722 -6.240 RESID 111 (S): HA 5.502 5.502 5.060 0.442 RESID 111 (S): CA 51.630 51.630 56.908 -5.278 RESID 111 (S): CB 62.267 62.267 63.523 -1.256 RESID 111 (S): H 7.484 7.484 8.121 -0.637 RESID 112 (F): N 125.082 125.082 123.453 1.629 RESID 112 (F): HA 6.448 6.448 5.229 1.219 RESID 112 (F): CA 50.434 50.434 55.268 -4.834 RESID 112 (F): CB 40.500 40.500 39.509 0.991 RESID 112 (F): H 8.025 8.025 8.548 -0.523 RESID 113 (F): N 115.872 115.872 118.031 -2.159 RESID 113 (F): HA 5.924 5.924 5.445 0.479 RESID 113 (F): C 173.293 173.293 175.891 -2.598 RESID 113 (F): CA 50.468 50.468 54.988 -4.520 RESID 113 (F): CB 38.393 38.393 40.694 -2.301 RESID 113 (F): H 7.391 7.391 7.839 -0.448 RESID 114 (T): N 108.721 108.721 112.483 -3.762 RESID 114 (T): HA 4.933 4.933 4.899 0.034 RESID 114 (T): C 171.891 171.891 174.166 -2.275 RESID 114 (T): CA 56.815 56.815 61.534 -4.719 RESID 114 (T): CB 67.899 67.899 69.427 -1.528 RESID 114 (T): H 7.951 7.951 8.290 -0.339 RESID 115 (S): N 115.159 115.159 116.798 -1.639 RESID 115 (S): HA 4.608 4.608 4.697 -0.089 RESID 115 (S): C 171.403 171.403 173.175 -1.772 RESID 115 (S): CA 55.570 55.570 58.219 -2.650 RESID 115 (S): CB 61.418 61.418 65.503 -4.085 RESID 115 (S): H 8.229 8.229 7.791 0.438 RESID 116 (A): N 127.211 127.211 124.682 2.529 RESID 116 (A): HA 4.456 4.456 4.933 -0.477 RESID 116 (A): C 175.758 175.758 179.001 -3.243 RESID 116 (A): CA 49.816 49.816 52.211 -2.395 RESID 116 (A): CB 16.831 16.831 20.191 -3.360 RESID 116 (A): H 8.813 8.813 8.332 0.481 RESID 117 (G): N 108.099 108.099 109.459 -1.360 RESID 117 (G): C 171.805 171.805 175.167 -3.362 RESID 117 (G): CA 42.869 42.869 47.257 -4.388 RESID 117 (G): H 8.685 8.685 9.144 -0.459 RESID 118 (T): N 111.284 111.284 108.684 2.600 RESID 118 (T): HA 4.343 4.343 4.390 -0.047 RESID 118 (T): C 171.769 171.769 173.217 -1.448 RESID 118 (T): CA 58.933 58.933 61.313 -2.380 RESID 118 (T): CB 67.304 67.304 69.935 -2.631 RESID 118 (T): H 7.998 7.998 8.149 -0.151 RESID 119 (N): N 120.253 120.253 120.006 0.247 RESID 119 (N): HA 4.703 4.703 4.938 -0.235 RESID 119 (N): C 172.353 172.353 173.440 -1.087 RESID 119 (N): CA 50.228 50.228 53.327 -3.099 RESID 119 (N): CB 35.376 35.376 41.044 -5.668 RESID 119 (N): H 8.381 8.381 7.642 0.739 RESID 120 (H): HA 4.086 4.086 4.620 -0.534 RESID 120 (H): C 173.395 173.395 175.733 -2.338 RESID 120 (H): CA 55.139 55.139 57.744 -2.605 RESID 120 (H): CB 28.422 28.422 31.629 -3.207 RESID 121 (K): N 119.527 119.527 119.993 -0.466 RESID 121 (K): HA 3.780 3.780 3.825 -0.045 RESID 121 (K): C 176.053 176.053 178.135 -2.082 RESID 121 (K): CA 56.963 56.963 58.799 -1.836 RESID 121 (K): CB 29.660 29.660 31.688 -2.028 RESID 121 (K): H 8.106 8.106 8.603 -0.497 RESID 122 (A): N 121.585 121.585 121.658 -0.073 RESID 122 (A): HA 3.721 3.721 3.573 0.148 RESID 122 (A): C 175.128 175.128 178.827 -3.699 RESID 122 (A): CA 51.591 51.591 54.458 -2.867 RESID 122 (A): CB 15.704 15.704 17.511 -1.807 RESID 122 (A): H 7.702 7.702 7.888 -0.186 RESID 123 (Y): N 118.803 118.803 120.238 -1.435 RESID 123 (Y): HA 3.366 3.366 3.971 -0.605 RESID 123 (Y): CA 60.091 60.091 61.355 -1.264 RESID 123 (Y): CB 35.102 35.102 37.925 -2.823 RESID 123 (Y): H 7.366 7.366 7.376 -0.010 RESID 124 (V): N 117.530 117.530 115.697 1.833 RESID 124 (V): HA 3.199 3.199 3.682 -0.483 RESID 124 (V): C 175.375 175.375 177.828 -2.453 RESID 124 (V): CA 64.583 64.583 66.309 -1.726 RESID 124 (V): CB 29.203 29.203 30.991 -1.788 RESID 124 (V): H 7.757 7.757 7.547 0.210 RESID 125 (S): N 114.023 114.023 115.003 -0.980 RESID 125 (S): HA 4.035 4.035 4.335 -0.300 RESID 125 (S): C 174.636 174.636 176.068 -1.432 RESID 125 (S): CA 58.885 58.885 60.722 -1.837 RESID 125 (S): CB 59.666 59.666 63.337 -3.671 RESID 125 (S): H 7.622 7.622 7.582 0.040 RESID 126 (H): N 119.457 119.457 121.141 -1.684 RESID 126 (H): HA 4.196 4.196 3.983 0.213 RESID 126 (H): C 172.942 172.942 177.837 -4.895 RESID 126 (H): CA 54.918 54.918 58.506 -3.588 RESID 126 (H): CB 26.079 26.079 29.553 -3.474 RESID 126 (H): H 8.067 8.067 8.306 -0.239 RESID 127 (F): N 120.628 120.628 120.227 0.401 RESID 127 (F): HA 3.199 3.199 3.997 -0.798 RESID 127 (F): C 173.515 173.515 177.303 -3.788 RESID 127 (F): CA 60.681 60.681 59.830 0.851 RESID 127 (F): CB 36.367 36.367 38.689 -2.322 RESID 127 (F): H 9.083 9.083 8.493 0.590 RESID 128 (N): N 114.858 114.858 118.017 -3.159 RESID 128 (N): HA 4.078 4.078 4.171 -0.093 RESID 128 (N): C 175.338 175.338 177.410 -2.072 RESID 128 (N): CA 54.250 54.250 56.579 -2.329 RESID 128 (N): CB 36.021 36.021 37.931 -1.909 RESID 128 (N): H 7.858 7.858 7.537 0.321 RESID 129 (E): N 119.811 119.811 118.623 1.188 RESID 129 (E): HA 4.041 4.041 4.158 -0.117 RESID 129 (E): C 176.941 176.941 178.195 -1.254 RESID 129 (E): CA 56.632 56.632 58.625 -1.993 RESID 129 (E): CB 26.938 26.938 29.344 -2.406 RESID 129 (E): H 7.569 7.569 8.171 -0.602 RESID 130 (W): N 120.585 120.585 117.931 2.654 RESID 130 (W): HA 4.472 4.472 4.728 -0.256 RESID 130 (W): C 174.262 174.262 175.412 -1.150 RESID 130 (W): CA 54.673 54.673 55.634 -0.961 RESID 130 (W): CB 26.956 26.956 29.577 -2.621 RESID 130 (W): H 7.964 7.964 7.382 0.582 RESID 131 (A): N 120.522 120.522 119.384 1.138 RESID 131 (A): HA 3.947 3.947 4.361 -0.414 RESID 131 (A): C 172.489 172.489 176.174 -3.685 RESID 131 (A): CA 48.580 48.580 52.176 -3.596 RESID 131 (A): CB 16.539 16.539 19.778 -3.239 RESID 131 (A): H 8.114 8.114 7.765 0.349 RESID 132 (D): N 117.666 117.666 120.922 -3.256 RESID 132 (D): HA 4.206 4.206 4.449 -0.243 RESID 132 (D): C 173.779 173.779 176.323 -2.544 RESID 132 (D): CA 54.313 54.313 54.266 0.047 RESID 132 (D): CB 39.456 39.456 39.197 0.259 RESID 132 (D): H 6.768 6.768 8.244 -1.476 RESID 133 (G): N 114.922 114.922 108.610 6.312 RESID 133 (G): C 172.101 172.101 174.619 -2.518 RESID 133 (G): CA 42.509 42.509 45.444 -2.936 RESID 133 (G): H 8.645 8.645 8.141 0.504 RESID 134 (L): N 120.101 120.101 122.166 -2.065 RESID 134 (L): HA 4.462 4.462 4.383 0.079 RESID 134 (L): C 174.098 174.098 176.243 -2.145 RESID 134 (L): CA 51.084 51.084 54.506 -3.422 RESID 134 (L): CB 40.509 40.509 42.514 -2.006 RESID 134 (L): H 8.049 8.049 7.454 0.595 RESID 135 (N): N 119.258 119.258 120.735 -1.477 RESID 135 (N): HA 4.639 4.639 4.656 -0.017 RESID 135 (N): C 170.564 170.564 174.317 -3.753 RESID 135 (N): CA 49.253 49.253 53.238 -3.985 RESID 135 (N): CB 33.618 33.618 38.096 -4.478 RESID 135 (N): H 8.567 8.567 8.615 -0.048 RESID 136 (V): N 125.460 125.460 125.402 0.058 RESID 136 (V): HA 4.596 4.596 4.823 -0.227 RESID 136 (V): C 175.318 175.318 176.177 -0.859 RESID 136 (V): CA 58.722 58.722 62.255 -3.533 RESID 136 (V): CB 29.299 29.299 33.209 -3.910 RESID 136 (V): H 7.660 7.660 8.168 -0.508 RESID 137 (I): N 122.021 122.021 120.790 1.231 RESID 137 (I): HA 4.428 4.428 4.687 -0.259 RESID 137 (I): C 173.943 173.943 174.564 -0.621 RESID 137 (I): CA 58.958 58.958 59.755 -0.797 RESID 137 (I): CB 36.169 36.169 38.933 -2.764 RESID 137 (I): H 9.151 9.151 8.783 0.368 RESID 138 (G): N 108.192 108.192 108.515 -0.323 RESID 138 (G): CA 43.494 43.494 46.063 -2.569 RESID 138 (G): H 6.675 6.675 7.518 -0.843 RESID 139 (V): N 119.673 119.673 121.776 -2.103 RESID 139 (V): HA 5.320 5.320 4.748 0.572 RESID 139 (V): C 172.291 172.291 175.507 -3.216 RESID 139 (V): CA 58.209 58.209 61.969 -3.760 RESID 139 (V): CB 32.639 32.639 33.514 -0.875 RESID 139 (V): H 8.158 8.158 8.621 -0.463 RESID 140 (A): N 127.104 127.104 129.009 -1.905 RESID 140 (A): HA 4.596 4.596 4.782 -0.186 RESID 140 (A): C 171.057 171.057 175.195 -4.138 RESID 140 (A): CA 48.883 48.883 50.194 -1.311 RESID 140 (A): CB 21.428 21.428 21.548 -0.120 RESID 140 (A): H 9.145 9.145 8.135 1.010 RESID 141 (R): N 118.828 118.828 120.029 -1.201 RESID 141 (R): HA 2.740 2.740 3.496 -0.756 RESID 141 (R): C 173.524 173.524 176.385 -2.861 RESID 141 (R): CA 51.886 51.886 56.012 -4.126 RESID 141 (R): CB 28.454 28.454 30.883 -2.429 RESID 141 (R): H 7.759 7.759 8.503 -0.744 RESID 142 (D): N 125.557 125.557 125.959 -0.402 RESID 142 (D): HA 3.779 3.779 4.303 -0.524 RESID 142 (D): C 169.292 169.292 175.713 -6.421 RESID 142 (D): CA 53.622 53.622 56.002 -2.380 RESID 142 (D): CB 37.080 37.080 40.630 -3.550 RESID 142 (D): H 9.087 9.087 8.804 0.283 RESID 143 (D): N 119.094 119.094 117.929 1.165 RESID 143 (D): HA 4.254 4.254 4.356 -0.102 RESID 143 (D): C 175.557 175.557 177.340 -1.783 RESID 143 (D): CA 49.079 49.079 54.536 -5.457 RESID 143 (D): CB 36.442 36.442 39.885 -3.443 RESID 143 (D): H 8.175 8.175 8.584 -0.409 RESID 144 (S): N 115.438 115.438 114.922 0.516 RESID 144 (S): HA 3.745 3.745 4.225 -0.480 RESID 144 (S): C 172.820 172.820 174.456 -1.636 RESID 144 (S): CA 59.336 59.336 60.288 -0.953 RESID 144 (S): CB 60.839 60.839 62.955 -2.116 RESID 144 (S): H 7.742 7.742 7.532 0.210 RESID 145 (E): N 119.631 119.631 119.337 0.294 RESID 145 (E): HA 4.319 4.319 4.144 0.175 RESID 145 (E): C 171.927 171.927 175.755 -3.828 RESID 145 (E): CA 52.084 52.084 55.235 -3.151 RESID 145 (E): CB 26.774 26.774 29.884 -3.110 RESID 145 (E): H 7.924 7.924 7.638 0.286 RESID 146 (V): N 118.791 118.791 120.577 -1.786 RESID 146 (V): HA 2.956 2.956 3.089 -0.133 RESID 146 (V): C 174.582 174.582 177.218 -2.636 RESID 146 (V): CA 64.078 64.078 66.526 -2.448 RESID 146 (V): CB 29.140 29.140 31.087 -1.947 RESID 146 (V): H 6.393 6.393 7.164 -0.771 RESID 147 (D): N 119.410 119.410 119.309 0.101 RESID 147 (D): HA 4.070 4.070 4.144 -0.074 RESID 147 (D): C 174.774 174.774 177.491 -2.717 RESID 147 (D): CA 54.322 54.322 57.540 -3.218 RESID 147 (D): CB 37.204 37.204 40.670 -3.466 RESID 147 (D): H 8.393 8.393 8.591 -0.198 RESID 148 (K): N 119.422 119.422 117.923 1.499 RESID 148 (K): HA 3.951 3.951 4.116 -0.165 RESID 148 (K): C 176.410 176.410 178.367 -1.957 RESID 148 (K): CA 55.736 55.736 58.545 -2.809 RESID 148 (K): CB 29.576 29.576 31.715 -2.139 RESID 148 (K): H 7.078 7.078 7.412 -0.334 RESID 149 (W): N 118.168 118.168 119.528 -1.360 RESID 149 (W): HA 4.601 4.601 4.842 -0.241 RESID 149 (W): C 174.199 174.199 176.727 -2.528 RESID 149 (W): CA 53.795 53.795 55.373 -1.578 RESID 149 (W): CB 27.011 27.011 28.764 -1.753 RESID 149 (W): H 7.914 7.914 7.508 0.406 RESID 150 (S): N 109.636 109.636 114.362 -4.726 RESID 150 (S): HA 4.242 4.242 4.652 -0.410 RESID 150 (S): C 170.173 170.173 174.529 -4.356 RESID 150 (S): CA 56.912 56.912 58.738 -1.826 RESID 150 (S): CB 62.087 62.087 65.562 -3.475 RESID 150 (S): H 7.814 7.814 7.891 -0.077 N HA C CA CB H RESID 3 (A): -3.705 -0.090 -1.021 -3.027 -3.199 -0.007 RESID 4 (K): -3.741 -0.276 -1.569 -1.417 -0.731 -0.057 RESID 5 (K): 7.936 0.147 -1.727 -1.700 -3.685 1.882 RESID 6 (T): 12.322 0.089 -3.825 -0.653 -4.153 0.194 RESID 7 (L): 7.159 -0.361 ----- -3.631 -5.680 0.243 RESID 8 (I): 4.687 0.021 ----- -3.151 -2.810 0.901 RESID 9 (L): -2.549 0.531 ----- -3.649 2.066 0.894 RESID 10 (Y): -8.612 0.459 ----- -2.188 -2.377 -0.350 RESID 11 (Y): 0.058 -0.376 ----- -1.062 -0.079 -0.850 RESID 14 (S): ----- ----- ----- -2.354 -4.518 ----- RESID 15 (G): 0.628 ----- ----- -2.370 ----- -0.826 RESID 17 (T): ----- -0.009 ----- -0.126 -4.076 ----- RESID 18 (K): ----- -0.579 -4.504 -3.120 -2.495 ----- RESID 19 (K): -1.250 -0.039 -2.095 -2.445 -2.396 -0.025 RESID 20 (M): 4.504 -0.053 -2.666 -1.437 -4.014 -0.044 RESID 21 (A): 2.070 -0.904 -2.358 -0.827 -3.694 0.946 RESID 22 (E): -2.488 -0.275 -2.370 -2.987 -2.828 0.126 RESID 23 (K): 3.861 -0.222 -1.587 -2.204 -2.549 0.359 RESID 24 (I): 4.153 -0.318 -2.947 -1.315 -2.727 0.565 RESID 25 (N): 1.582 -0.146 -2.979 -3.652 -0.617 0.221 RESID 26 (S): -1.707 -0.242 -3.117 -2.168 -2.725 -0.298 RESID 27 (E): 0.716 -0.317 -1.836 -2.050 -3.139 -0.151 RESID 28 (I): -0.378 -0.128 -2.524 -2.095 -5.092 0.093 RESID 29 (K): 3.431 -0.234 -2.051 -2.007 -3.158 -0.101 RESID 30 (D): -0.411 0.012 -3.093 -1.622 -3.957 0.209 RESID 31 (S): -0.074 0.255 -2.631 -3.619 -1.841 0.183 RESID 32 (E): 3.426 0.051 -3.591 -3.319 -2.227 -0.205 RESID 33 (L): 8.708 -0.156 -2.289 -1.863 -1.487 0.209 RESID 34 (K): 3.969 -0.127 -4.978 -1.671 -2.733 0.390 RESID 35 (E): 1.565 -1.257 -2.596 -2.065 -2.715 -0.121 RESID 36 (V): 6.016 -0.517 -3.414 -1.144 -3.535 0.802 RESID 37 (K): -1.548 0.150 ----- -2.894 -1.610 -1.051 RESID 38 (V): -2.099 -0.450 -1.595 -2.432 -2.853 0.177 RESID 39 (S): 0.893 -0.380 -1.627 -1.528 -3.915 0.221 RESID 40 (E): 6.081 -0.288 -3.226 -1.496 -4.368 0.443 RESID 41 (G): 3.266 ----- ----- -3.046 ----- 0.061 RESID 44 (D): 4.333 ----- ----- ----- 1.002 -0.532 RESID 45 (A): ----- -0.300 ----- -1.105 -3.822 ----- RESID 47 (M): ----- ----- ----- -0.432 -7.196 ----- RESID 48 (Y): 0.652 -0.740 -2.564 -0.996 -5.870 -0.702 RESID 49 (K): -7.277 ----- ----- ----- ----- -0.258 RESID 50 (T): 2.755 ----- ----- ----- -2.699 -0.006 RESID 51 (S): 5.067 -0.852 -2.047 -2.022 -4.771 0.582 RESID 54 (A): 0.161 0.293 ----- -2.406 -1.312 0.020 RESID 55 (L): -4.838 -0.269 ----- -1.227 -1.177 -0.204 RESID 58 (I): ----- -0.467 ----- 0.118 -3.674 ----- RESID 59 (Q): -4.502 -0.048 ----- -2.860 -0.922 -0.232 RESID 60 (G): -5.616 ----- ----- -2.385 ----- -0.718 RESID 61 (N): -1.816 -0.261 ----- -1.749 -3.736 0.279 RESID 64 (F): -3.070 -0.184 ----- -2.351 -2.890 0.950 RESID 65 (P): ----- -0.215 -2.285 -2.538 -3.021 ----- RESID 66 (E): 1.199 -0.040 -2.472 -2.240 -3.268 -0.108 RESID 67 (I): -2.588 0.260 -2.786 -3.087 -0.554 0.176 RESID 68 (Q): -1.870 -0.340 -2.643 -2.583 -4.521 0.507 RESID 69 (L): 6.175 -0.241 -2.139 -2.074 -1.132 -0.229 RESID 70 (D): 2.913 -0.286 ----- -1.480 -3.383 -0.222 RESID 71 (N): -1.664 -0.295 -3.128 -1.597 -2.348 -0.044 RESID 72 (I): 0.976 -0.119 -3.290 -4.111 -0.173 0.028 RESID 73 (D): 0.871 0.105 -1.067 -3.338 -6.356 0.005 RESID 74 (Y): 1.245 -0.650 -3.832 -0.003 -4.032 -1.075 RESID 75 (N): -8.511 0.403 -3.693 -3.366 -2.882 -0.907 RESID 76 (N): 1.665 -0.122 -3.901 -2.601 -2.744 -0.168 RESID 77 (Y): -0.467 -0.234 -2.424 -3.125 -3.392 0.217 RESID 78 (D): 3.206 -0.333 -2.532 -0.031 -3.204 0.404 RESID 79 (L): 2.861 0.012 -3.836 -3.317 -3.386 -0.044 RESID 80 (I): 2.355 0.215 -2.259 -2.892 -3.574 -0.354 RESID 81 (L): -0.142 -0.196 -2.908 -3.062 -2.002 0.221 RESID 82 (I): 1.395 -0.095 -1.342 -2.660 -3.923 0.377 RESID 83 (G): 10.640 ----- ----- -2.594 ----- 1.599 RESID 84 (S): 0.472 0.363 ----- -4.375 -0.584 -0.063 RESID 85 (P): ----- 0.618 -2.408 -3.141 -1.546 ----- RESID 86 (V): 1.052 0.023 -0.935 -1.996 -5.742 0.158 RESID 87 (W): 4.813 0.274 -0.779 -6.900 -5.113 1.155 RESID 88 (S): 7.875 -0.847 -2.388 -0.884 -4.798 1.639 RESID 89 (G): -11.545 ----- ----- -4.326 ----- -2.072 RESID 90 (Y): 5.965 -0.742 ----- -0.192 0.478 -0.176 RESID 91 (P): ----- 0.239 -4.023 -3.671 -3.294 ----- RESID 92 (A): -2.817 -1.059 0.507 -2.610 -4.894 -0.276 RESID 93 (T): 3.160 0.009 ----- 7.543 -3.489 -1.237 RESID 94 (P): ----- -0.563 ----- -0.604 -1.927 ----- RESID 95 (I): -5.704 -0.538 -3.191 -2.663 -4.597 0.187 RESID 96 (K): 0.672 -0.954 -4.105 -2.047 -2.979 -0.399 RESID 97 (T): -1.863 -0.617 -3.723 -3.513 -2.901 -1.685 RESID 98 (L): -2.162 -0.380 -3.014 -1.695 -1.060 -0.488 RESID 99 (L): 1.641 -0.162 -0.684 -2.056 -2.559 0.350 RESID 100 (D): 2.612 -0.471 -1.765 -0.726 -4.309 0.000 RESID 101 (Q): -1.660 -0.043 -3.990 -3.317 -3.633 0.090 RESID 102 (M): 0.160 -0.443 -4.001 -2.696 0.542 -0.921 RESID 103 (K): -3.313 -0.200 -3.922 -2.508 -2.541 -1.016 RESID 104 (N): 1.983 -0.072 -2.904 -2.090 -3.428 0.411 RESID 105 (Y): -0.095 0.229 -0.756 -4.795 -2.917 0.446 RESID 106 (R): 3.725 0.072 ----- -2.062 -5.696 0.658 RESID 107 (G): ----- ----- ----- -2.136 ----- ----- RESID 108 (E): -4.405 -0.108 ----- -2.061 -3.574 -0.897 RESID 109 (V): -1.045 0.269 ----- -3.333 -1.569 -0.341 RESID 110 (A): -0.300 -0.378 ----- -2.749 -3.745 0.318 RESID 111 (S): -6.240 0.442 ----- -5.278 -1.256 -0.637 RESID 112 (F): 1.629 1.219 ----- -4.834 0.991 -0.523 RESID 113 (F): -2.159 0.479 -2.598 -4.520 -2.301 -0.448 RESID 114 (T): -3.762 0.034 -2.275 -4.719 -1.528 -0.339 RESID 115 (S): -1.639 -0.089 -1.772 -2.650 -4.085 0.438 RESID 116 (A): 2.529 -0.477 -3.243 -2.395 -3.360 0.481 RESID 117 (G): -1.360 ----- -3.362 -4.388 ----- -0.459 RESID 118 (T): 2.600 -0.047 -1.448 -2.380 -2.631 -0.151 RESID 119 (N): 0.247 -0.235 -1.087 -3.099 -5.668 0.739 RESID 120 (H): ----- -0.534 -2.338 -2.605 -3.207 ----- RESID 121 (K): -0.466 -0.045 -2.082 -1.836 -2.028 -0.497 RESID 122 (A): -0.073 0.148 -3.699 -2.867 -1.807 -0.186 RESID 123 (Y): -1.435 -0.605 ----- -1.264 -2.823 -0.010 RESID 124 (V): 1.833 -0.483 -2.453 -1.726 -1.788 0.210 RESID 125 (S): -0.980 -0.300 -1.432 -1.837 -3.671 0.040 RESID 126 (H): -1.684 0.213 -4.895 -3.588 -3.474 -0.239 RESID 127 (F): 0.401 -0.798 -3.788 0.851 -2.322 0.590 RESID 128 (N): -3.159 -0.093 -2.072 -2.329 -1.909 0.321 RESID 129 (E): 1.188 -0.117 -1.254 -1.993 -2.406 -0.602 RESID 130 (W): 2.654 -0.256 -1.150 -0.961 -2.621 0.582 RESID 131 (A): 1.138 -0.414 -3.685 -3.596 -3.239 0.349 RESID 132 (D): -3.256 -0.243 -2.544 0.047 0.259 -1.476 RESID 133 (G): 6.312 ----- -2.518 -2.936 ----- 0.504 RESID 134 (L): -2.065 0.079 -2.145 -3.422 -2.006 0.595 RESID 135 (N): -1.477 -0.017 -3.753 -3.985 -4.478 -0.048 RESID 136 (V): 0.058 -0.227 -0.859 -3.533 -3.910 -0.508 RESID 137 (I): 1.231 -0.259 -0.621 -0.797 -2.764 0.368 RESID 138 (G): -0.323 ----- ----- -2.569 ----- -0.843 RESID 139 (V): -2.103 0.572 -3.216 -3.760 -0.875 -0.463 RESID 140 (A): -1.905 -0.186 -4.138 -1.311 -0.120 1.010 RESID 141 (R): -1.201 -0.756 -2.861 -4.126 -2.429 -0.744 RESID 142 (D): -0.402 -0.524 -6.421 -2.380 -3.550 0.283 RESID 143 (D): 1.165 -0.102 -1.783 -5.457 -3.443 -0.409 RESID 144 (S): 0.516 -0.480 -1.636 -0.953 -2.116 0.210 RESID 145 (E): 0.294 0.175 -3.828 -3.151 -3.110 0.286 RESID 146 (V): -1.786 -0.133 -2.636 -2.448 -1.947 -0.771 RESID 147 (D): 0.101 -0.074 -2.717 -3.218 -3.466 -0.198 RESID 148 (K): 1.499 -0.165 -1.957 -2.809 -2.139 -0.334 RESID 149 (W): -1.360 -0.241 -2.528 -1.578 -1.753 0.406 RESID 150 (S): -4.726 -0.410 -4.356 -1.826 -3.475 -0.077 DATA CS_STAT_INFO N RMS: 3.737 ppm Count: 124 Average Difference: -0.368 +/- 3.734 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 123 Average Difference: 0.178 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 2.846 ppm Count: 98 Average Difference: 2.618 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 2.792 ppm Count: 134 Average Difference: 2.356 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 3.218 ppm Count: 127 Average Difference: 2.819 +/- 1.557 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 124 Average Difference: 0.017 +/- 0.617 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.962 -0.546 RESID 2 (M): CA 52.847 52.847 54.807 -1.960 RESID 2 (M): CB 30.672 30.672 33.941 -3.269 RESID 3 (A): N 125.563 125.563 124.789 0.774 RESID 3 (A): HA 4.372 4.372 4.619 -0.247 RESID 3 (A): C 174.728 174.728 176.218 -1.490 RESID 3 (A): CA 49.348 49.348 51.753 -2.405 RESID 3 (A): CB 16.935 16.935 20.916 -3.981 RESID 3 (A): H 8.342 8.342 8.163 0.179 RESID 4 (K): N 121.767 121.767 126.040 -4.273 RESID 4 (K): HA 4.230 4.230 4.469 -0.239 RESID 4 (K): C 174.577 174.577 176.247 -1.670 RESID 4 (K): CA 53.989 53.989 55.396 -1.407 RESID 4 (K): CB 31.555 31.555 32.632 -1.077 RESID 4 (K): H 8.500 8.500 8.607 -0.107 RESID 5 (K): N 129.654 129.654 123.869 5.785 RESID 5 (K): HA 4.526 4.526 4.494 0.032 RESID 5 (K): C 174.731 174.731 176.364 -1.633 RESID 5 (K): CA 54.746 54.746 55.845 -1.099 RESID 5 (K): CB 29.894 29.894 33.855 -3.961 RESID 5 (K): H 10.035 10.035 8.407 1.628 RESID 6 (T): N 126.212 126.212 114.222 11.990 RESID 6 (T): HA 5.654 5.654 4.980 0.674 RESID 6 (T): C 169.897 169.897 172.833 -2.936 RESID 6 (T): CA 60.647 60.647 61.626 -0.979 RESID 6 (T): CB 68.152 68.152 71.955 -3.803 RESID 6 (T): H 8.557 8.557 8.086 0.471 RESID 7 (L): N 130.776 130.776 124.648 6.128 RESID 7 (L): HA 4.619 4.619 4.729 -0.110 RESID 7 (L): CA 50.096 50.096 52.683 -2.587 RESID 7 (L): CB 41.043 41.043 45.851 -4.808 RESID 7 (L): H 8.610 8.610 8.612 -0.002 RESID 8 (I): N 127.175 127.175 122.332 4.843 RESID 8 (I): HA 4.856 4.856 4.749 0.107 RESID 8 (I): CA 57.392 57.392 60.290 -2.898 RESID 8 (I): CB 36.864 36.864 39.658 -2.794 RESID 8 (I): H 9.263 9.263 7.722 1.541 RESID 9 (L): N 127.117 127.117 127.405 -0.288 RESID 9 (L): HA 5.696 5.696 5.013 0.683 RESID 9 (L): CA 49.952 49.952 53.587 -3.635 RESID 9 (L): CB 43.827 43.827 43.413 0.414 RESID 9 (L): H 9.262 9.262 8.984 0.278 RESID 10 (Y): N 113.544 113.544 124.553 -11.009 RESID 10 (Y): HA 5.531 5.531 5.080 0.451 RESID 10 (Y): CA 52.829 52.829 56.390 -3.561 RESID 10 (Y): CB 38.615 38.615 40.422 -1.807 RESID 10 (Y): H 7.425 7.425 8.386 -0.961 RESID 11 (Y): N 121.235 121.235 129.093 -7.858 RESID 11 (Y): HA 4.810 4.810 4.672 0.138 RESID 11 (Y): CA 53.889 53.889 59.545 -5.656 RESID 11 (Y): CB 40.467 40.467 40.178 0.289 RESID 11 (Y): H 7.781 7.781 8.323 -0.542 RESID 14 (S): CA 54.675 54.675 58.090 -3.415 RESID 14 (S): CB 61.621 61.621 62.781 -1.160 RESID 15 (G): N 110.420 110.420 114.916 -4.496 RESID 15 (G): CA 43.727 43.727 46.104 -2.377 RESID 15 (G): H 7.757 7.757 8.723 -0.966 RESID 17 (T): HA 4.122 4.122 3.696 0.426 RESID 17 (T): CA 64.748 64.748 64.177 0.571 RESID 17 (T): CB 64.532 64.532 67.761 -3.229 RESID 18 (K): HA 2.918 2.918 3.885 -0.967 RESID 18 (K): C 173.812 173.812 178.103 -4.291 RESID 18 (K): CA 57.003 57.003 59.699 -2.696 RESID 18 (K): CB 29.768 29.768 32.041 -2.273 RESID 19 (K): N 116.699 116.699 117.111 -0.412 RESID 19 (K): HA 3.948 3.948 4.137 -0.189 RESID 19 (K): C 177.221 177.221 177.380 -0.159 RESID 19 (K): CA 56.421 56.421 57.684 -1.264 RESID 19 (K): CB 29.634 29.634 32.240 -2.606 RESID 19 (K): H 7.476 7.476 7.785 -0.309 RESID 20 (M): N 118.946 118.946 116.302 2.644 RESID 20 (M): HA 4.474 4.474 4.719 -0.245 RESID 20 (M): C 173.826 173.826 177.663 -3.837 RESID 20 (M): CA 52.285 52.285 55.175 -2.890 RESID 20 (M): CB 26.921 26.921 32.959 -6.038 RESID 20 (M): H 7.457 7.457 7.847 -0.390 RESID 21 (A): N 123.375 123.375 124.430 -1.055 RESID 21 (A): HA 3.552 3.552 4.527 -0.975 RESID 21 (A): C 176.542 176.542 179.759 -3.217 RESID 21 (A): CA 52.651 52.651 56.003 -3.352 RESID 21 (A): CB 16.282 16.282 18.410 -2.128 RESID 21 (A): H 8.549 8.549 8.379 0.170 RESID 22 (E): N 116.906 116.906 118.323 -1.417 RESID 22 (E): HA 3.673 3.673 4.046 -0.373 RESID 22 (E): C 176.658 176.658 179.264 -2.606 RESID 22 (E): CA 56.605 56.605 59.505 -2.900 RESID 22 (E): CB 26.649 26.649 29.216 -2.567 RESID 22 (E): H 8.085 8.085 8.009 0.076 RESID 23 (K): N 123.301 123.301 120.273 3.028 RESID 23 (K): HA 3.820 3.820 4.074 -0.254 RESID 23 (K): C 177.363 177.363 179.377 -2.014 RESID 23 (K): CA 56.971 56.971 59.312 -2.341 RESID 23 (K): CB 29.531 29.531 32.031 -2.500 RESID 23 (K): H 7.703 7.703 8.198 -0.495 RESID 24 (I): N 121.894 121.894 118.940 2.954 RESID 24 (I): HA 3.296 3.296 3.579 -0.283 RESID 24 (I): C 174.944 174.944 177.199 -2.255 RESID 24 (I): CA 63.233 63.233 65.223 -1.990 RESID 24 (I): CB 34.744 34.744 37.713 -2.969 RESID 24 (I): H 8.458 8.458 7.435 1.023 RESID 25 (N): N 118.580 118.580 118.855 -0.275 RESID 25 (N): HA 4.234 4.234 4.299 -0.065 RESID 25 (N): C 173.567 173.567 177.790 -4.223 RESID 25 (N): CA 52.324 52.324 56.698 -4.374 RESID 25 (N): CB 38.183 38.183 38.560 -0.377 RESID 25 (N): H 8.273 8.273 8.223 0.050 RESID 26 (S): N 112.132 112.132 113.844 -1.712 RESID 26 (S): HA 4.148 4.148 4.241 -0.093 RESID 26 (S): C 172.083 172.083 174.777 -2.694 RESID 26 (S): CA 57.865 57.865 61.429 -3.564 RESID 26 (S): CB 60.816 60.816 63.299 -2.483 RESID 26 (S): H 7.444 7.444 8.283 -0.839 RESID 27 (E): N 120.080 120.080 118.591 1.489 RESID 27 (E): HA 4.100 4.100 4.455 -0.355 RESID 27 (E): C 173.647 173.647 176.951 -3.304 RESID 27 (E): CA 54.202 54.202 56.659 -2.457 RESID 27 (E): CB 26.884 26.884 30.655 -3.771 RESID 27 (E): H 7.453 7.453 7.704 -0.251 RESID 28 (I): N 118.759 118.759 120.584 -1.825 RESID 28 (I): HA 4.204 4.204 4.136 0.068 RESID 28 (I): C 172.474 172.474 175.279 -2.805 RESID 28 (I): CA 57.747 57.747 60.629 -2.882 RESID 28 (I): CB 35.798 35.798 39.374 -3.576 RESID 28 (I): H 7.258 7.258 7.504 -0.246 RESID 29 (K): N 130.618 130.618 122.523 8.095 RESID 29 (K): HA 4.005 4.005 4.357 -0.352 RESID 29 (K): C 174.375 174.375 176.733 -2.358 RESID 29 (K): CA 55.659 55.659 56.084 -0.425 RESID 29 (K): CB 29.560 29.560 33.385 -3.825 RESID 29 (K): H 8.588 8.588 8.473 0.115 RESID 30 (D): N 119.366 119.366 121.237 -1.871 RESID 30 (D): HA 4.402 4.402 4.319 0.083 RESID 30 (D): C 172.580 172.580 175.190 -2.610 RESID 30 (D): CA 53.624 53.624 54.884 -1.260 RESID 30 (D): CB 36.828 36.828 40.409 -3.581 RESID 30 (D): H 8.940 8.940 8.926 0.014 RESID 31 (S): N 114.035 114.035 113.086 0.949 RESID 31 (S): HA 4.781 4.781 4.684 0.097 RESID 31 (S): C 171.136 171.136 174.707 -3.571 RESID 31 (S): CA 55.638 55.638 58.457 -2.819 RESID 31 (S): CB 62.388 62.388 64.186 -1.798 RESID 31 (S): H 8.030 8.030 8.023 0.007 RESID 32 (E): N 121.406 121.406 126.500 -5.094 RESID 32 (E): HA 4.735 4.735 4.476 0.259 RESID 32 (E): C 171.205 171.205 175.112 -3.907 RESID 32 (E): CA 52.069 52.069 56.115 -4.046 RESID 32 (E): CB 30.890 30.890 32.190 -1.300 RESID 32 (E): H 8.188 8.188 8.743 -0.555 RESID 33 (L): N 126.143 126.143 115.444 10.699 RESID 33 (L): HA 5.285 5.285 5.384 -0.099 RESID 33 (L): C 173.401 173.401 175.943 -2.542 RESID 33 (L): CA 51.334 51.334 52.766 -1.432 RESID 33 (L): CB 43.623 43.623 44.739 -1.116 RESID 33 (L): H 8.627 8.627 8.103 0.524 RESID 34 (K): N 127.122 127.122 117.440 9.682 RESID 34 (K): HA 4.599 4.599 4.496 0.103 RESID 34 (K): C 169.644 169.644 174.203 -4.559 RESID 34 (K): CA 52.353 52.353 56.125 -3.772 RESID 34 (K): CB 34.172 34.172 36.670 -2.498 RESID 34 (K): H 9.399 9.399 8.461 0.938 RESID 35 (E): N 122.766 122.766 121.714 1.052 RESID 35 (E): HA 3.358 3.358 4.973 -1.615 RESID 35 (E): C 172.875 172.875 176.117 -3.242 RESID 35 (E): CA 52.640 52.640 55.278 -2.638 RESID 35 (E): CB 29.268 29.268 31.386 -2.118 RESID 35 (E): H 8.166 8.166 8.474 -0.308 RESID 36 (V): N 126.674 126.674 122.652 4.022 RESID 36 (V): HA 3.861 3.861 4.297 -0.436 RESID 36 (V): C 171.451 171.451 176.159 -4.708 RESID 36 (V): CA 59.537 59.537 62.250 -2.713 RESID 36 (V): CB 29.689 29.689 32.678 -2.989 RESID 36 (V): H 8.632 8.632 8.357 0.275 RESID 37 (K): N 126.181 126.181 123.333 2.848 RESID 37 (K): HA 4.939 4.939 4.881 0.058 RESID 37 (K): CA 52.179 52.179 54.691 -2.512 RESID 37 (K): CB 32.898 32.898 36.595 -3.697 RESID 37 (K): H 7.867 7.867 8.507 -0.640 RESID 38 (V): N 113.540 113.540 117.349 -3.809 RESID 38 (V): HA 4.686 4.686 4.670 0.016 RESID 38 (V): C 173.633 173.633 175.988 -2.355 RESID 38 (V): CA 57.284 57.284 59.209 -1.925 RESID 38 (V): CB 31.964 31.964 33.261 -1.297 RESID 38 (V): H 8.389 8.389 8.368 0.021 RESID 39 (S): N 118.860 118.860 116.977 1.883 RESID 39 (S): HA 4.194 4.194 4.405 -0.211 RESID 39 (S): C 173.059 173.059 174.180 -1.121 RESID 39 (S): CA 56.227 56.227 58.831 -2.604 RESID 39 (S): CB 60.771 60.771 63.837 -3.066 RESID 39 (S): H 8.668 8.668 8.531 0.137 RESID 40 (E): N 125.769 125.769 122.805 2.964 RESID 40 (E): HA 4.157 4.157 4.193 -0.036 RESID 40 (E): C 174.484 174.484 175.337 -0.853 RESID 40 (E): CA 55.550 55.550 56.651 -1.101 RESID 40 (E): CB 27.054 27.054 29.890 -2.836 RESID 40 (E): H 8.878 8.878 8.523 0.355 RESID 41 (G): N 112.165 112.165 105.485 6.680 RESID 41 (G): CA 42.707 42.707 45.477 -2.770 RESID 41 (G): H 8.743 8.743 8.416 0.327 RESID 44 (D): N 122.324 122.324 121.873 0.451 RESID 44 (D): CB 42.156 42.156 41.219 0.936 RESID 44 (D): H 7.918 7.918 8.596 -0.678 RESID 45 (A): HA 4.062 4.062 3.904 0.158 RESID 45 (A): CA 51.410 51.410 54.463 -3.053 RESID 45 (A): CB 16.376 16.376 18.347 -1.971 RESID 47 (M): CA 54.118 54.118 54.777 -0.659 RESID 47 (M): CB 27.527 27.527 34.304 -6.777 RESID 48 (Y): N 120.075 120.075 120.752 -0.677 RESID 48 (Y): HA 4.154 4.154 4.401 -0.247 RESID 48 (Y): C 172.217 172.217 176.218 -4.001 RESID 48 (Y): CA 57.377 57.377 57.392 -0.015 RESID 48 (Y): CB 34.496 34.496 38.883 -4.387 RESID 48 (Y): H 7.810 7.810 8.541 -0.731 RESID 49 (K): N 118.369 118.369 119.803 -1.434 RESID 49 (K): H 8.116 8.116 8.673 -0.557 RESID 50 (T): N 116.979 116.979 113.943 3.036 RESID 50 (T): CB 66.373 66.373 68.250 -1.877 RESID 50 (T): H 7.741 7.741 7.925 -0.184 RESID 51 (S): N 116.155 116.155 112.090 4.065 RESID 51 (S): HA 3.771 3.771 4.492 -0.721 RESID 51 (S): C 170.563 170.563 174.307 -3.744 RESID 51 (S): CA 54.840 54.840 58.398 -3.558 RESID 51 (S): CB 60.318 60.318 63.256 -2.938 RESID 51 (S): H 7.853 7.853 8.000 -0.147 RESID 54 (A): N 123.234 123.234 119.948 3.286 RESID 54 (A): HA 4.248 4.248 4.803 -0.555 RESID 54 (A): CA 51.268 51.268 50.238 1.030 RESID 54 (A): CB 16.434 16.434 21.480 -5.046 RESID 54 (A): H 8.207 8.207 8.103 0.104 RESID 55 (L): N 118.603 118.603 121.028 -2.425 RESID 55 (L): HA 3.940 3.940 4.215 -0.275 RESID 55 (L): CA 54.711 54.711 56.092 -1.381 RESID 55 (L): CB 38.913 38.913 40.276 -1.363 RESID 55 (L): H 7.960 7.960 8.533 -0.573 RESID 58 (I): HA 3.676 3.676 4.035 -0.359 RESID 58 (I): CA 61.494 61.494 61.716 -0.222 RESID 58 (I): CB 36.054 36.054 39.843 -3.789 RESID 59 (Q): N 117.579 117.579 121.492 -3.913 RESID 59 (Q): HA 4.133 4.133 4.254 -0.121 RESID 59 (Q): CA 54.009 54.009 56.507 -2.498 RESID 59 (Q): CB 26.651 26.651 28.805 -2.154 RESID 59 (Q): H 8.268 8.268 8.114 0.154 RESID 60 (G): N 107.308 107.308 111.625 -4.317 RESID 60 (G): CA 42.979 42.979 45.183 -2.204 RESID 60 (G): H 7.780 7.780 8.839 -1.059 RESID 61 (N): N 117.747 117.747 120.252 -2.505 RESID 61 (N): HA 4.534 4.534 4.447 0.087 RESID 61 (N): CA 51.235 51.235 53.355 -2.120 RESID 61 (N): CB 36.424 36.424 38.577 -2.152 RESID 61 (N): H 8.108 8.108 7.554 0.554 RESID 64 (F): N 120.102 120.102 120.180 -0.078 RESID 64 (F): HA 4.379 4.379 4.485 -0.106 RESID 64 (F): CA 51.748 51.748 54.825 -3.077 RESID 64 (F): CB 35.275 35.275 39.190 -3.915 RESID 64 (F): H 8.300 8.300 8.414 -0.114 RESID 65 (P): HA 4.335 4.335 4.143 0.192 RESID 65 (P): C 173.870 173.870 176.259 -2.389 RESID 65 (P): CA 60.017 60.017 62.444 -2.427 RESID 65 (P): CB 29.635 29.635 32.339 -2.704 RESID 66 (E): N 121.258 121.258 119.047 2.211 RESID 66 (E): HA 4.234 4.234 4.407 -0.173 RESID 66 (E): C 173.981 173.981 177.191 -3.210 RESID 66 (E): CA 53.787 53.787 56.285 -2.498 RESID 66 (E): CB 27.775 27.775 31.302 -3.527 RESID 66 (E): H 8.316 8.316 8.274 0.042 RESID 67 (I): N 114.290 114.290 115.385 -1.095 RESID 67 (I): HA 5.129 5.129 4.822 0.307 RESID 67 (I): C 172.700 172.700 175.342 -2.642 RESID 67 (I): CA 56.439 56.439 59.376 -2.937 RESID 67 (I): CB 39.159 39.159 40.983 -1.824 RESID 67 (I): H 8.366 8.366 8.276 0.090 RESID 68 (Q): N 121.422 121.422 120.358 1.064 RESID 68 (Q): HA 4.501 4.501 4.794 -0.293 RESID 68 (Q): C 171.675 171.675 174.278 -2.603 RESID 68 (Q): CA 52.273 52.273 55.011 -2.739 RESID 68 (Q): CB 27.143 27.143 33.287 -6.144 RESID 68 (Q): H 8.737 8.737 8.640 0.097 RESID 69 (L): N 125.311 125.311 117.001 8.310 RESID 69 (L): HA 4.506 4.506 4.899 -0.393 RESID 69 (L): C 172.634 172.634 174.944 -2.310 RESID 69 (L): CA 51.759 51.759 54.156 -2.397 RESID 69 (L): CB 42.404 42.404 43.797 -1.393 RESID 69 (L): H 8.051 8.051 8.232 -0.181 RESID 70 (D): N 122.763 122.763 119.984 2.779 RESID 70 (D): HA 4.423 4.423 4.701 -0.278 RESID 70 (D): CA 51.610 51.610 53.526 -1.916 RESID 70 (D): CB 38.717 38.717 41.877 -3.159 RESID 70 (D): H 8.313 8.313 8.539 -0.226 RESID 71 (N): N 117.413 117.413 118.314 -0.901 RESID 71 (N): HA 4.337 4.337 4.749 -0.412 RESID 71 (N): C 171.770 171.770 174.712 -2.942 RESID 71 (N): CA 51.491 51.491 53.543 -2.052 RESID 71 (N): CB 35.326 35.326 38.146 -2.820 RESID 71 (N): H 8.407 8.407 8.493 -0.086 RESID 72 (I): N 123.752 123.752 125.569 -1.817 RESID 72 (I): HA 3.940 3.940 4.333 -0.393 RESID 72 (I): C 171.621 171.621 174.787 -3.166 RESID 72 (I): CA 57.332 57.332 60.673 -3.341 RESID 72 (I): CB 38.489 38.489 39.938 -1.449 RESID 72 (I): H 7.639 7.639 7.632 0.007 RESID 73 (D): N 125.252 125.252 127.400 -2.148 RESID 73 (D): HA 4.625 4.625 4.550 0.075 RESID 73 (D): C 174.034 174.034 176.044 -2.010 RESID 73 (D): CA 49.203 49.203 53.811 -4.608 RESID 73 (D): CB 37.024 37.024 41.956 -4.933 RESID 73 (D): H 8.394 8.394 8.595 -0.201 RESID 74 (Y): N 123.108 123.108 122.967 0.141 RESID 74 (Y): HA 3.878 3.878 4.702 -0.824 RESID 74 (Y): C 173.637 173.637 177.079 -3.442 RESID 74 (Y): CA 59.474 59.474 57.852 1.622 RESID 74 (Y): CB 34.722 34.722 38.232 -3.510 RESID 74 (Y): H 7.392 7.392 8.511 -1.119 RESID 75 (N): N 109.422 109.422 116.810 -7.388 RESID 75 (N): HA 4.926 4.926 4.537 0.389 RESID 75 (N): C 172.574 172.574 174.982 -2.408 RESID 75 (N): CA 52.761 52.761 56.149 -3.388 RESID 75 (N): CB 35.617 35.617 38.735 -3.118 RESID 75 (N): H 8.058 8.058 8.481 -0.423 RESID 76 (N): N 117.422 117.422 114.557 2.865 RESID 76 (N): HA 4.455 4.455 4.648 -0.193 RESID 76 (N): C 171.132 171.132 173.230 -2.098 RESID 76 (N): CA 51.167 51.167 52.478 -1.312 RESID 76 (N): CB 35.728 35.728 38.308 -2.580 RESID 76 (N): H 7.768 7.768 7.792 -0.024 RESID 77 (Y): N 116.873 116.873 119.088 -2.215 RESID 77 (Y): HA 4.363 4.363 4.755 -0.392 RESID 77 (Y): C 172.175 172.175 174.265 -2.090 RESID 77 (Y): CA 55.364 55.364 57.209 -1.845 RESID 77 (Y): CB 37.165 37.165 41.420 -4.255 RESID 77 (Y): H 7.825 7.825 7.610 0.215 RESID 78 (D): N 121.271 121.271 121.108 0.163 RESID 78 (D): HA 4.805 4.805 4.972 -0.167 RESID 78 (D): C 172.641 172.641 175.507 -2.866 RESID 78 (D): CA 53.255 53.255 54.576 -1.321 RESID 78 (D): CB 41.075 41.075 42.734 -1.659 RESID 78 (D): H 9.058 9.058 8.474 0.584 RESID 79 (L): N 122.985 122.985 118.170 4.815 RESID 79 (L): HA 5.114 5.114 4.742 0.372 RESID 79 (L): C 170.721 170.721 174.413 -3.692 RESID 79 (L): CA 51.316 51.316 54.230 -2.914 RESID 79 (L): CB 42.342 42.342 45.807 -3.465 RESID 79 (L): H 7.893 7.893 7.563 0.330 RESID 80 (I): N 126.364 126.364 124.501 1.863 RESID 80 (I): HA 5.089 5.089 4.620 0.469 RESID 80 (I): C 171.580 171.580 174.184 -2.604 RESID 80 (I): CA 57.417 57.417 60.606 -3.189 RESID 80 (I): CB 38.136 38.136 40.005 -1.869 RESID 80 (I): H 8.717 8.717 8.410 0.307 RESID 81 (L): N 126.199 126.199 128.054 -1.855 RESID 81 (L): HA 5.135 5.135 4.940 0.195 RESID 81 (L): C 172.979 172.979 175.689 -2.710 RESID 81 (L): CA 49.633 49.633 53.583 -3.950 RESID 81 (L): CB 42.159 42.159 44.174 -2.015 RESID 81 (L): H 9.230 9.230 8.895 0.335 RESID 82 (I): N 120.505 120.505 120.617 -0.112 RESID 82 (I): HA 4.916 4.916 5.050 -0.134 RESID 82 (I): C 173.011 173.011 174.928 -1.917 RESID 82 (I): CA 56.828 56.828 60.128 -3.300 RESID 82 (I): CB 38.068 38.068 41.656 -3.588 RESID 82 (I): H 8.796 8.796 8.139 0.657 RESID 83 (G): N 120.857 120.857 113.405 7.452 RESID 83 (G): CA 40.803 40.803 43.042 -2.239 RESID 83 (G): H 9.525 9.525 8.366 1.159 RESID 84 (S): N 116.007 116.007 113.382 2.625 RESID 84 (S): HA 5.476 5.476 5.238 0.238 RESID 84 (S): CA 51.937 51.937 55.882 -3.945 RESID 84 (S): CB 64.533 64.533 64.942 -0.409 RESID 84 (S): H 7.617 7.617 8.193 -0.576 RESID 85 (P): HA 5.201 5.201 4.736 0.465 RESID 85 (P): C 173.574 173.574 176.365 -2.791 RESID 85 (P): CA 59.488 59.488 62.763 -3.275 RESID 85 (P): CB 31.140 31.140 32.666 -1.526 RESID 86 (V): N 117.603 117.603 117.775 -0.172 RESID 86 (V): HA 4.373 4.373 4.442 -0.069 RESID 86 (V): C 172.777 172.777 174.304 -1.527 RESID 86 (V): CA 59.603 59.603 61.152 -1.549 RESID 86 (V): CB 29.573 29.573 35.033 -5.460 RESID 86 (V): H 8.194 8.194 8.052 0.142 RESID 87 (W): N 131.187 131.187 125.761 5.426 RESID 87 (W): HA 5.198 5.198 4.951 0.247 RESID 87 (W): C 173.295 173.295 174.388 -1.093 RESID 87 (W): CA 50.784 50.784 57.571 -6.787 RESID 87 (W): CB 27.746 27.746 32.121 -4.375 RESID 87 (W): H 9.637 9.637 8.733 0.904 RESID 88 (S): N 119.829 119.829 115.076 4.753 RESID 88 (S): HA 3.986 3.986 4.685 -0.699 RESID 88 (S): C 172.375 172.375 174.119 -1.744 RESID 88 (S): CA 55.932 55.932 57.575 -1.643 RESID 88 (S): CB 59.178 59.178 63.237 -4.059 RESID 88 (S): H 9.272 9.272 7.724 1.548 RESID 89 (G): N 101.498 101.498 112.665 -11.167 RESID 89 (G): CA 42.671 42.671 46.087 -3.416 RESID 89 (G): H 7.463 7.463 8.655 -1.192 RESID 90 (Y): N 121.064 121.064 115.882 5.182 RESID 90 (Y): HA 4.216 4.216 4.955 -0.739 RESID 90 (Y): CA 54.090 54.090 53.720 0.370 RESID 90 (Y): CB 37.195 37.195 36.910 0.285 RESID 90 (Y): H 8.064 8.064 7.633 0.431 RESID 91 (P): HA 4.932 4.932 4.528 0.404 RESID 91 (P): C 171.019 171.019 176.734 -5.715 RESID 91 (P): CA 58.994 58.994 64.318 -5.324 RESID 91 (P): CB 26.493 26.493 32.520 -6.027 RESID 92 (A): N 119.893 119.893 120.932 -1.039 RESID 92 (A): HA 3.451 3.451 4.241 -0.790 RESID 92 (A): C 176.477 176.477 177.038 -0.561 RESID 92 (A): CA 49.567 49.567 52.205 -2.638 RESID 92 (A): CB 15.801 15.801 19.925 -4.124 RESID 92 (A): H 7.278 7.278 8.227 -0.949 RESID 93 (T): N 112.992 112.992 111.094 1.898 RESID 93 (T): HA 4.462 4.462 4.927 -0.465 RESID 93 (T): CA 66.871 66.871 60.087 6.784 RESID 93 (T): CB 64.362 64.362 68.570 -4.208 RESID 93 (T): H 6.861 6.861 8.471 -1.610 RESID 94 (P): HA 3.866 3.866 4.557 -0.691 RESID 94 (P): CA 63.021 63.021 63.059 -0.038 RESID 94 (P): CB 29.279 29.279 31.947 -2.668 RESID 95 (I): N 111.298 111.298 119.375 -8.077 RESID 95 (I): HA 3.623 3.623 4.536 -0.913 RESID 95 (I): C 174.264 174.264 175.618 -1.354 RESID 95 (I): CA 57.448 57.448 59.583 -2.135 RESID 95 (I): CB 31.929 31.929 37.095 -5.166 RESID 95 (I): H 7.974 7.974 8.037 -0.063 RESID 96 (K): N 123.045 123.045 120.548 2.497 RESID 96 (K): HA 3.112 3.112 4.595 -1.483 RESID 96 (K): C 174.590 174.590 177.770 -3.180 RESID 96 (K): CA 57.145 57.145 57.182 -0.037 RESID 96 (K): CB 28.845 28.845 33.880 -5.035 RESID 96 (K): H 6.958 6.958 8.122 -1.164 RESID 97 (T): N 113.412 113.412 116.921 -3.509 RESID 97 (T): HA 3.461 3.461 4.043 -0.582 RESID 97 (T): C 173.247 173.247 176.143 -2.896 RESID 97 (T): CA 62.809 62.809 65.803 -2.994 RESID 97 (T): CB 65.654 65.654 68.818 -3.164 RESID 97 (T): H 6.366 6.366 8.286 -1.920 RESID 98 (L): N 121.201 121.201 123.326 -2.125 RESID 98 (L): HA 3.634 3.634 4.190 -0.556 RESID 98 (L): C 174.590 174.590 178.596 -4.006 RESID 98 (L): CA 55.621 55.621 57.793 -2.172 RESID 98 (L): CB 39.895 39.895 41.141 -1.246 RESID 98 (L): H 7.554 7.554 8.145 -0.591 RESID 99 (L): N 118.677 118.677 116.754 1.923 RESID 99 (L): HA 3.702 3.702 3.954 -0.252 RESID 99 (L): C 177.457 177.457 179.861 -2.404 RESID 99 (L): CA 55.179 55.179 57.694 -2.515 RESID 99 (L): CB 38.988 38.988 41.072 -2.084 RESID 99 (L): H 8.160 8.160 7.887 0.273 RESID 100 (D): N 118.914 118.914 117.411 1.503 RESID 100 (D): HA 4.229 4.229 4.475 -0.246 RESID 100 (D): C 176.585 176.585 177.645 -1.060 RESID 100 (D): CA 54.516 54.516 56.187 -1.671 RESID 100 (D): CB 37.579 37.579 40.667 -3.088 RESID 100 (D): H 7.872 7.872 7.772 0.100 RESID 101 (Q): N 118.135 118.135 117.283 0.852 RESID 101 (Q): HA 4.160 4.160 4.346 -0.186 RESID 101 (Q): C 174.601 174.601 177.047 -2.446 RESID 101 (Q): CA 54.960 54.960 56.801 -1.841 RESID 101 (Q): CB 25.550 25.550 29.302 -3.752 RESID 101 (Q): H 7.673 7.673 7.593 0.080 RESID 102 (M): N 118.420 118.420 118.484 -0.064 RESID 102 (M): HA 3.826 3.826 4.723 -0.897 RESID 102 (M): C 172.780 172.780 176.852 -4.072 RESID 102 (M): CA 53.428 53.428 55.761 -2.333 RESID 102 (M): CB 31.221 31.221 31.736 -0.515 RESID 102 (M): H 7.462 7.462 7.485 -0.023 RESID 103 (K): N 116.066 116.066 119.398 -3.332 RESID 103 (K): HA 3.920 3.920 4.120 -0.200 RESID 103 (K): C 173.922 173.922 177.466 -3.544 RESID 103 (K): CA 56.282 56.282 58.484 -2.202 RESID 103 (K): CB 29.491 29.491 32.020 -2.529 RESID 103 (K): H 6.875 6.875 8.426 -1.551 RESID 104 (N): N 114.987 114.987 115.634 -0.647 RESID 104 (N): HA 4.741 4.741 4.988 -0.247 RESID 104 (N): C 172.587 172.587 174.708 -2.121 RESID 104 (N): CA 50.469 50.469 52.636 -2.167 RESID 104 (N): CB 35.822 35.822 39.177 -3.355 RESID 104 (N): H 8.517 8.517 8.223 0.294 RESID 105 (Y): N 122.755 122.755 118.835 3.920 RESID 105 (Y): HA 4.575 4.575 4.394 0.181 RESID 105 (Y): C 174.260 174.260 176.038 -1.778 RESID 105 (Y): CA 55.493 55.493 57.553 -2.060 RESID 105 (Y): CB 36.064 36.064 38.773 -2.709 RESID 105 (Y): H 8.287 8.287 7.910 0.377 RESID 106 (R): N 128.905 128.905 121.581 7.324 RESID 106 (R): HA 4.273 4.273 4.476 -0.203 RESID 106 (R): CA 53.021 53.021 55.199 -2.178 RESID 106 (R): CB 28.130 28.130 31.910 -3.780 RESID 106 (R): H 8.841 8.841 9.014 -0.173 RESID 107 (G): CA 42.497 42.497 44.351 -1.854 RESID 108 (E): N 116.989 116.989 119.054 -2.065 RESID 108 (E): HA 4.631 4.631 4.664 -0.033 RESID 108 (E): CA 53.676 53.676 56.284 -2.608 RESID 108 (E): CB 30.402 30.402 31.777 -1.375 RESID 108 (E): H 7.536 7.536 8.125 -0.589 RESID 109 (V): N 123.416 123.416 120.080 3.336 RESID 109 (V): HA 5.321 5.321 4.787 0.534 RESID 109 (V): CA 57.443 57.443 61.171 -3.728 RESID 109 (V): CB 32.661 32.661 33.618 -0.957 RESID 109 (V): H 8.955 8.955 8.610 0.345 RESID 110 (A): N 127.975 127.975 128.369 -0.394 RESID 110 (A): HA 4.677 4.677 5.402 -0.725 RESID 110 (A): CA 47.441 47.441 49.953 -2.512 RESID 110 (A): CB 18.416 18.416 22.531 -4.115 RESID 110 (A): H 8.860 8.860 8.719 0.141 RESID 111 (S): N 110.482 110.482 113.076 -2.594 RESID 111 (S): HA 5.502 5.502 5.279 0.223 RESID 111 (S): CA 51.630 51.630 56.269 -4.638 RESID 111 (S): CB 62.267 62.267 65.522 -3.255 RESID 111 (S): H 7.484 7.484 7.694 -0.210 RESID 112 (F): N 125.082 125.082 122.129 2.953 RESID 112 (F): HA 6.448 6.448 5.659 0.789 RESID 112 (F): CA 50.434 50.434 55.864 -5.430 RESID 112 (F): CB 40.500 40.500 40.344 0.156 RESID 112 (F): H 8.025 8.025 8.391 -0.366 RESID 113 (F): N 115.872 115.872 119.669 -3.797 RESID 113 (F): HA 5.924 5.924 5.094 0.830 RESID 113 (F): C 173.293 173.293 174.902 -1.609 RESID 113 (F): CA 50.468 50.468 55.038 -4.570 RESID 113 (F): CB 38.393 38.393 41.108 -2.715 RESID 113 (F): H 7.391 7.391 7.863 -0.472 RESID 114 (T): N 108.721 108.721 110.075 -1.354 RESID 114 (T): HA 4.933 4.933 4.436 0.497 RESID 114 (T): C 171.891 171.891 175.230 -3.339 RESID 114 (T): CA 56.815 56.815 61.633 -4.818 RESID 114 (T): CB 67.899 67.899 69.938 -2.039 RESID 114 (T): H 7.951 7.951 8.200 -0.249 RESID 115 (S): N 115.159 115.159 118.597 -3.438 RESID 115 (S): HA 4.608 4.608 4.753 -0.145 RESID 115 (S): C 171.403 171.403 174.116 -2.713 RESID 115 (S): CA 55.570 55.570 57.849 -2.279 RESID 115 (S): CB 61.418 61.418 63.214 -1.796 RESID 115 (S): H 8.229 8.229 8.324 -0.095 RESID 116 (A): N 127.211 127.211 124.340 2.871 RESID 116 (A): HA 4.456 4.456 4.391 0.065 RESID 116 (A): C 175.758 175.758 179.482 -3.724 RESID 116 (A): CA 49.816 49.816 54.537 -4.721 RESID 116 (A): CB 16.831 16.831 19.028 -2.197 RESID 116 (A): H 8.813 8.813 8.414 0.399 RESID 117 (G): N 108.099 108.099 107.793 0.306 RESID 117 (G): C 171.805 171.805 175.577 -3.772 RESID 117 (G): CA 42.869 42.869 47.369 -4.500 RESID 117 (G): H 8.685 8.685 8.846 -0.161 RESID 118 (T): N 111.284 111.284 110.445 0.839 RESID 118 (T): HA 4.343 4.343 4.420 -0.077 RESID 118 (T): C 171.769 171.769 173.831 -2.062 RESID 118 (T): CA 58.933 58.933 61.356 -2.424 RESID 118 (T): CB 67.304 67.304 69.823 -2.519 RESID 118 (T): H 7.998 7.998 8.250 -0.252 RESID 119 (N): N 120.253 120.253 119.278 0.975 RESID 119 (N): HA 4.703 4.703 4.923 -0.220 RESID 119 (N): C 172.353 172.353 174.321 -1.968 RESID 119 (N): CA 50.228 50.228 54.102 -3.874 RESID 119 (N): CB 35.376 35.376 40.060 -4.684 RESID 119 (N): H 8.381 8.381 7.758 0.623 RESID 120 (H): HA 4.086 4.086 4.821 -0.735 RESID 120 (H): C 173.395 173.395 175.902 -2.507 RESID 120 (H): CA 55.139 55.139 58.056 -2.917 RESID 120 (H): CB 28.422 28.422 31.041 -2.619 RESID 121 (K): N 119.527 119.527 120.581 -1.054 RESID 121 (K): HA 3.780 3.780 3.715 0.065 RESID 121 (K): C 176.053 176.053 177.747 -1.694 RESID 121 (K): CA 56.963 56.963 59.174 -2.211 RESID 121 (K): CB 29.660 29.660 30.674 -1.014 RESID 121 (K): H 8.106 8.106 8.587 -0.481 RESID 122 (A): N 121.585 121.585 123.199 -1.614 RESID 122 (A): HA 3.721 3.721 3.720 0.001 RESID 122 (A): C 175.128 175.128 179.027 -3.899 RESID 122 (A): CA 51.591 51.591 53.853 -2.262 RESID 122 (A): CB 15.704 15.704 17.870 -2.166 RESID 122 (A): H 7.702 7.702 7.665 0.037 RESID 123 (Y): N 118.803 118.803 120.446 -1.643 RESID 123 (Y): HA 3.366 3.366 4.010 -0.644 RESID 123 (Y): CA 60.091 60.091 61.435 -1.344 RESID 123 (Y): CB 35.102 35.102 37.945 -2.843 RESID 123 (Y): H 7.366 7.366 7.493 -0.127 RESID 124 (V): N 117.530 117.530 117.302 0.228 RESID 124 (V): HA 3.199 3.199 3.764 -0.565 RESID 124 (V): C 175.375 175.375 178.399 -3.024 RESID 124 (V): CA 64.583 64.583 67.074 -2.491 RESID 124 (V): CB 29.203 29.203 30.776 -1.573 RESID 124 (V): H 7.757 7.757 7.620 0.137 RESID 125 (S): N 114.023 114.023 114.854 -0.831 RESID 125 (S): HA 4.035 4.035 4.187 -0.152 RESID 125 (S): C 174.636 174.636 176.624 -1.988 RESID 125 (S): CA 58.885 58.885 61.074 -2.189 RESID 125 (S): CB 59.666 59.666 62.858 -3.192 RESID 125 (S): H 7.622 7.622 7.569 0.053 RESID 126 (H): N 119.457 119.457 119.961 -0.504 RESID 126 (H): HA 4.196 4.196 4.087 0.109 RESID 126 (H): C 172.942 172.942 177.689 -4.747 RESID 126 (H): CA 54.918 54.918 58.407 -3.489 RESID 126 (H): CB 26.079 26.079 28.962 -2.884 RESID 126 (H): H 8.067 8.067 8.174 -0.107 RESID 127 (F): N 120.628 120.628 120.520 0.108 RESID 127 (F): HA 3.199 3.199 4.092 -0.893 RESID 127 (F): C 173.515 173.515 176.921 -3.406 RESID 127 (F): CA 60.681 60.681 60.233 0.448 RESID 127 (F): CB 36.367 36.367 38.769 -2.402 RESID 127 (F): H 9.083 9.083 8.585 0.498 RESID 128 (N): N 114.858 114.858 116.226 -1.368 RESID 128 (N): HA 4.078 4.078 4.228 -0.150 RESID 128 (N): C 175.338 175.338 176.495 -1.157 RESID 128 (N): CA 54.250 54.250 56.133 -1.883 RESID 128 (N): CB 36.021 36.021 38.297 -2.276 RESID 128 (N): H 7.858 7.858 7.526 0.332 RESID 129 (E): N 119.811 119.811 118.003 1.808 RESID 129 (E): HA 4.041 4.041 4.208 -0.167 RESID 129 (E): C 176.941 176.941 179.365 -2.424 RESID 129 (E): CA 56.632 56.632 58.970 -2.338 RESID 129 (E): CB 26.938 26.938 29.995 -3.057 RESID 129 (E): H 7.569 7.569 7.744 -0.175 RESID 130 (W): N 120.585 120.585 119.255 1.330 RESID 130 (W): HA 4.472 4.472 4.451 0.021 RESID 130 (W): C 174.262 174.262 177.108 -2.846 RESID 130 (W): CA 54.673 54.673 57.733 -3.059 RESID 130 (W): CB 26.956 26.956 28.369 -1.413 RESID 130 (W): H 7.964 7.964 8.796 -0.832 RESID 131 (A): N 120.522 120.522 119.542 0.980 RESID 131 (A): HA 3.947 3.947 4.358 -0.411 RESID 131 (A): C 172.489 172.489 175.295 -2.806 RESID 131 (A): CA 48.580 48.580 50.407 -1.827 RESID 131 (A): CB 16.539 16.539 18.665 -2.126 RESID 131 (A): H 8.114 8.114 7.507 0.607 RESID 132 (D): N 117.666 117.666 121.022 -3.356 RESID 132 (D): HA 4.206 4.206 4.306 -0.100 RESID 132 (D): C 173.779 173.779 176.918 -3.139 RESID 132 (D): CA 54.313 54.313 55.826 -1.513 RESID 132 (D): CB 39.456 39.456 40.401 -0.945 RESID 132 (D): H 6.768 6.768 7.593 -0.825 RESID 133 (G): N 114.922 114.922 112.563 2.359 RESID 133 (G): C 172.101 172.101 173.435 -1.334 RESID 133 (G): CA 42.509 42.509 44.636 -2.127 RESID 133 (G): H 8.645 8.645 8.240 0.405 RESID 134 (L): N 120.101 120.101 118.941 1.160 RESID 134 (L): HA 4.462 4.462 4.308 0.154 RESID 134 (L): C 174.098 174.098 175.510 -1.412 RESID 134 (L): CA 51.084 51.084 53.443 -2.359 RESID 134 (L): CB 40.509 40.509 44.946 -4.437 RESID 134 (L): H 8.049 8.049 7.331 0.718 RESID 135 (N): N 119.258 119.258 121.546 -2.288 RESID 135 (N): HA 4.639 4.639 4.737 -0.098 RESID 135 (N): C 170.564 170.564 174.442 -3.878 RESID 135 (N): CA 49.253 49.253 53.418 -4.165 RESID 135 (N): CB 33.618 33.618 38.160 -4.542 RESID 135 (N): H 8.567 8.567 8.794 -0.227 RESID 136 (V): N 125.460 125.460 124.156 1.304 RESID 136 (V): HA 4.596 4.596 4.540 0.056 RESID 136 (V): C 175.318 175.318 176.106 -0.788 RESID 136 (V): CA 58.722 58.722 61.976 -3.254 RESID 136 (V): CB 29.299 29.299 32.616 -3.317 RESID 136 (V): H 7.660 7.660 7.847 -0.187 RESID 137 (I): N 122.021 122.021 124.726 -2.705 RESID 137 (I): HA 4.428 4.428 4.766 -0.338 RESID 137 (I): C 173.943 173.943 175.241 -1.298 RESID 137 (I): CA 58.958 58.958 60.022 -1.064 RESID 137 (I): CB 36.169 36.169 38.823 -2.654 RESID 137 (I): H 9.151 9.151 8.959 0.192 RESID 138 (G): N 108.192 108.192 107.804 0.388 RESID 138 (G): CA 43.494 43.494 45.803 -2.309 RESID 138 (G): H 6.675 6.675 7.442 -0.767 RESID 139 (V): N 119.673 119.673 118.883 0.790 RESID 139 (V): HA 5.320 5.320 5.234 0.086 RESID 139 (V): C 172.291 172.291 173.842 -1.551 RESID 139 (V): CA 58.209 58.209 60.593 -2.384 RESID 139 (V): CB 32.639 32.639 35.511 -2.872 RESID 139 (V): H 8.158 8.158 8.761 -0.603 RESID 140 (A): N 127.104 127.104 128.501 -1.397 RESID 140 (A): HA 4.596 4.596 5.200 -0.604 RESID 140 (A): C 171.057 171.057 175.347 -4.290 RESID 140 (A): CA 48.883 48.883 51.358 -2.475 RESID 140 (A): CB 21.428 21.428 22.175 -0.747 RESID 140 (A): H 9.145 9.145 8.899 0.246 RESID 141 (R): N 118.828 118.828 119.594 -0.766 RESID 141 (R): HA 2.740 2.740 3.487 -0.747 RESID 141 (R): C 173.524 173.524 176.282 -2.758 RESID 141 (R): CA 51.886 51.886 54.375 -2.489 RESID 141 (R): CB 28.454 28.454 30.078 -1.624 RESID 141 (R): H 7.759 7.759 8.431 -0.672 RESID 142 (D): N 125.557 125.557 122.093 3.464 RESID 142 (D): HA 3.779 3.779 4.216 -0.437 RESID 142 (D): C 169.292 169.292 176.146 -6.854 RESID 142 (D): CA 53.622 53.622 55.888 -2.266 RESID 142 (D): CB 37.080 37.080 40.519 -3.439 RESID 142 (D): H 9.087 9.087 8.271 0.816 RESID 143 (D): N 119.094 119.094 118.162 0.932 RESID 143 (D): HA 4.254 4.254 4.707 -0.453 RESID 143 (D): C 175.557 175.557 177.516 -1.959 RESID 143 (D): CA 49.079 49.079 54.459 -5.380 RESID 143 (D): CB 36.442 36.442 40.636 -4.194 RESID 143 (D): H 8.175 8.175 8.628 -0.453 RESID 144 (S): N 115.438 115.438 116.803 -1.365 RESID 144 (S): HA 3.745 3.745 4.161 -0.416 RESID 144 (S): C 172.820 172.820 175.060 -2.240 RESID 144 (S): CA 59.336 59.336 60.943 -1.607 RESID 144 (S): CB 60.839 60.839 63.067 -2.228 RESID 144 (S): H 7.742 7.742 7.858 -0.116 RESID 145 (E): N 119.631 119.631 118.736 0.895 RESID 145 (E): HA 4.319 4.319 4.238 0.081 RESID 145 (E): C 171.927 171.927 176.165 -4.238 RESID 145 (E): CA 52.084 52.084 55.206 -3.122 RESID 145 (E): CB 26.774 26.774 29.823 -3.049 RESID 145 (E): H 7.924 7.924 8.128 -0.204 RESID 146 (V): N 118.791 118.791 119.483 -0.692 RESID 146 (V): HA 2.956 2.956 3.518 -0.562 RESID 146 (V): C 174.582 174.582 176.677 -2.095 RESID 146 (V): CA 64.078 64.078 65.580 -1.502 RESID 146 (V): CB 29.140 29.140 31.438 -2.298 RESID 146 (V): H 6.393 6.393 7.075 -0.682 RESID 147 (D): N 119.410 119.410 117.408 2.002 RESID 147 (D): HA 4.070 4.070 4.238 -0.168 RESID 147 (D): C 174.774 174.774 178.573 -3.799 RESID 147 (D): CA 54.322 54.322 58.157 -3.835 RESID 147 (D): CB 37.204 37.204 40.779 -3.575 RESID 147 (D): H 8.393 8.393 8.424 -0.031 RESID 148 (K): N 119.422 119.422 119.466 -0.044 RESID 148 (K): HA 3.951 3.951 4.117 -0.166 RESID 148 (K): C 176.410 176.410 179.092 -2.682 RESID 148 (K): CA 55.736 55.736 58.623 -2.887 RESID 148 (K): CB 29.576 29.576 32.004 -2.428 RESID 148 (K): H 7.078 7.078 7.413 -0.335 RESID 149 (W): N 118.168 118.168 120.108 -1.940 RESID 149 (W): HA 4.601 4.601 4.814 -0.213 RESID 149 (W): C 174.199 174.199 176.476 -2.277 RESID 149 (W): CA 53.795 53.795 56.709 -2.914 RESID 149 (W): CB 27.011 27.011 27.888 -0.877 RESID 149 (W): H 7.914 7.914 7.484 0.430 RESID 150 (S): N 109.636 109.636 112.401 -2.765 RESID 150 (S): HA 4.242 4.242 4.626 -0.384 RESID 150 (S): C 170.173 170.173 174.468 -4.295 RESID 150 (S): CA 56.912 56.912 57.845 -0.933 RESID 150 (S): CB 62.087 62.087 65.702 -3.615 RESID 150 (S): H 7.814 7.814 7.756 0.058 N HA C CA CB H RESID 3 (A): 0.774 -0.247 -1.490 -2.405 -3.981 0.179 RESID 4 (K): -4.273 -0.239 -1.670 -1.407 -1.077 -0.107 RESID 5 (K): 5.785 0.032 -1.633 -1.099 -3.961 1.628 RESID 6 (T): 11.990 0.674 -2.936 -0.979 -3.803 0.471 RESID 7 (L): 6.128 -0.110 ----- -2.587 -4.808 -0.002 RESID 8 (I): 4.843 0.107 ----- -2.898 -2.794 1.541 RESID 9 (L): -0.288 0.683 ----- -3.635 0.414 0.278 RESID 10 (Y): -11.009 0.451 ----- -3.561 -1.807 -0.961 RESID 11 (Y): -7.858 0.138 ----- -5.656 0.289 -0.542 RESID 14 (S): ----- ----- ----- -3.415 -1.160 ----- RESID 15 (G): -4.496 ----- ----- -2.377 ----- -0.966 RESID 17 (T): ----- 0.426 ----- 0.571 -3.229 ----- RESID 18 (K): ----- -0.967 -4.291 -2.696 -2.273 ----- RESID 19 (K): -0.412 -0.189 -0.159 -1.264 -2.606 -0.309 RESID 20 (M): 2.644 -0.245 -3.837 -2.890 -6.038 -0.390 RESID 21 (A): -1.055 -0.975 -3.217 -3.352 -2.128 0.170 RESID 22 (E): -1.417 -0.373 -2.606 -2.900 -2.567 0.076 RESID 23 (K): 3.028 -0.254 -2.014 -2.341 -2.500 -0.495 RESID 24 (I): 2.954 -0.283 -2.255 -1.990 -2.969 1.023 RESID 25 (N): -0.275 -0.065 -4.223 -4.374 -0.377 0.050 RESID 26 (S): -1.712 -0.093 -2.694 -3.564 -2.483 -0.839 RESID 27 (E): 1.489 -0.355 -3.304 -2.457 -3.771 -0.251 RESID 28 (I): -1.825 0.068 -2.805 -2.882 -3.576 -0.246 RESID 29 (K): 8.095 -0.352 -2.358 -0.425 -3.825 0.115 RESID 30 (D): -1.871 0.083 -2.610 -1.260 -3.581 0.014 RESID 31 (S): 0.949 0.097 -3.571 -2.819 -1.798 0.007 RESID 32 (E): -5.094 0.259 -3.907 -4.046 -1.300 -0.555 RESID 33 (L): 10.699 -0.099 -2.542 -1.432 -1.116 0.524 RESID 34 (K): 9.682 0.103 -4.559 -3.772 -2.498 0.938 RESID 35 (E): 1.052 -1.615 -3.242 -2.638 -2.118 -0.308 RESID 36 (V): 4.022 -0.436 -4.708 -2.713 -2.989 0.275 RESID 37 (K): 2.848 0.058 ----- -2.512 -3.697 -0.640 RESID 38 (V): -3.809 0.016 -2.355 -1.925 -1.297 0.021 RESID 39 (S): 1.883 -0.211 -1.121 -2.604 -3.066 0.137 RESID 40 (E): 2.964 -0.036 -0.853 -1.101 -2.836 0.355 RESID 41 (G): 6.680 ----- ----- -2.770 ----- 0.327 RESID 44 (D): 0.451 ----- ----- ----- 0.936 -0.678 RESID 45 (A): ----- 0.158 ----- -3.053 -1.971 ----- RESID 47 (M): ----- ----- ----- -0.659 -6.777 ----- RESID 48 (Y): -0.677 -0.247 -4.001 -0.015 -4.387 -0.731 RESID 49 (K): -1.434 ----- ----- ----- ----- -0.557 RESID 50 (T): 3.036 ----- ----- ----- -1.877 -0.184 RESID 51 (S): 4.065 -0.721 -3.744 -3.558 -2.938 -0.147 RESID 54 (A): 3.286 -0.555 ----- 1.030 -5.046 0.104 RESID 55 (L): -2.425 -0.275 ----- -1.381 -1.363 -0.573 RESID 58 (I): ----- -0.359 ----- -0.222 -3.789 ----- RESID 59 (Q): -3.913 -0.121 ----- -2.498 -2.154 0.154 RESID 60 (G): -4.317 ----- ----- -2.204 ----- -1.059 RESID 61 (N): -2.505 0.087 ----- -2.120 -2.152 0.554 RESID 64 (F): -0.078 -0.106 ----- -3.077 -3.915 -0.114 RESID 65 (P): ----- 0.192 -2.389 -2.427 -2.704 ----- RESID 66 (E): 2.211 -0.173 -3.210 -2.498 -3.527 0.042 RESID 67 (I): -1.095 0.307 -2.642 -2.937 -1.824 0.090 RESID 68 (Q): 1.064 -0.293 -2.603 -2.739 -6.144 0.097 RESID 69 (L): 8.310 -0.393 -2.310 -2.397 -1.393 -0.181 RESID 70 (D): 2.779 -0.278 ----- -1.916 -3.159 -0.226 RESID 71 (N): -0.901 -0.412 -2.942 -2.052 -2.820 -0.086 RESID 72 (I): -1.817 -0.393 -3.166 -3.341 -1.449 0.007 RESID 73 (D): -2.148 0.075 -2.010 -4.608 -4.933 -0.201 RESID 74 (Y): 0.141 -0.824 -3.442 1.622 -3.510 -1.119 RESID 75 (N): -7.388 0.389 -2.408 -3.388 -3.118 -0.423 RESID 76 (N): 2.865 -0.193 -2.098 -1.312 -2.580 -0.024 RESID 77 (Y): -2.215 -0.392 -2.090 -1.845 -4.255 0.215 RESID 78 (D): 0.163 -0.167 -2.866 -1.321 -1.659 0.584 RESID 79 (L): 4.815 0.372 -3.692 -2.914 -3.465 0.330 RESID 80 (I): 1.863 0.469 -2.604 -3.189 -1.869 0.307 RESID 81 (L): -1.855 0.195 -2.710 -3.950 -2.015 0.335 RESID 82 (I): -0.112 -0.134 -1.917 -3.300 -3.588 0.657 RESID 83 (G): 7.452 ----- ----- -2.239 ----- 1.159 RESID 84 (S): 2.625 0.238 ----- -3.945 -0.409 -0.576 RESID 85 (P): ----- 0.465 -2.791 -3.275 -1.526 ----- RESID 86 (V): -0.172 -0.069 -1.527 -1.549 -5.460 0.142 RESID 87 (W): 5.426 0.247 -1.093 -6.787 -4.375 0.904 RESID 88 (S): 4.753 -0.699 -1.744 -1.643 -4.059 1.548 RESID 89 (G): -11.167 ----- ----- -3.416 ----- -1.192 RESID 90 (Y): 5.182 -0.739 ----- 0.370 0.285 0.431 RESID 91 (P): ----- 0.404 -5.715 -5.324 -6.027 ----- RESID 92 (A): -1.039 -0.790 -0.561 -2.638 -4.124 -0.949 RESID 93 (T): 1.898 -0.465 ----- 6.784 -4.208 -1.610 RESID 94 (P): ----- -0.691 ----- -0.038 -2.668 ----- RESID 95 (I): -8.077 -0.913 -1.354 -2.135 -5.166 -0.063 RESID 96 (K): 2.497 -1.483 -3.180 -0.037 -5.035 -1.164 RESID 97 (T): -3.509 -0.582 -2.896 -2.994 -3.164 -1.920 RESID 98 (L): -2.125 -0.556 -4.006 -2.172 -1.246 -0.591 RESID 99 (L): 1.923 -0.252 -2.404 -2.515 -2.084 0.273 RESID 100 (D): 1.503 -0.246 -1.060 -1.671 -3.088 0.100 RESID 101 (Q): 0.852 -0.186 -2.446 -1.841 -3.752 0.080 RESID 102 (M): -0.064 -0.897 -4.072 -2.333 -0.515 -0.023 RESID 103 (K): -3.332 -0.200 -3.544 -2.202 -2.529 -1.551 RESID 104 (N): -0.647 -0.247 -2.121 -2.167 -3.355 0.294 RESID 105 (Y): 3.920 0.181 -1.778 -2.060 -2.709 0.377 RESID 106 (R): 7.324 -0.203 ----- -2.178 -3.780 -0.173 RESID 107 (G): ----- ----- ----- -1.854 ----- ----- RESID 108 (E): -2.065 -0.033 ----- -2.608 -1.375 -0.589 RESID 109 (V): 3.336 0.534 ----- -3.728 -0.957 0.345 RESID 110 (A): -0.394 -0.725 ----- -2.512 -4.115 0.141 RESID 111 (S): -2.594 0.223 ----- -4.638 -3.255 -0.210 RESID 112 (F): 2.953 0.789 ----- -5.430 0.156 -0.366 RESID 113 (F): -3.797 0.830 -1.609 -4.570 -2.715 -0.472 RESID 114 (T): -1.354 0.497 -3.339 -4.818 -2.039 -0.249 RESID 115 (S): -3.438 -0.145 -2.713 -2.279 -1.796 -0.095 RESID 116 (A): 2.871 0.065 -3.724 -4.721 -2.197 0.399 RESID 117 (G): 0.306 ----- -3.772 -4.500 ----- -0.161 RESID 118 (T): 0.839 -0.077 -2.062 -2.424 -2.519 -0.252 RESID 119 (N): 0.975 -0.220 -1.968 -3.874 -4.684 0.623 RESID 120 (H): ----- -0.735 -2.507 -2.917 -2.619 ----- RESID 121 (K): -1.054 0.065 -1.694 -2.211 -1.014 -0.481 RESID 122 (A): -1.614 0.001 -3.899 -2.262 -2.166 0.037 RESID 123 (Y): -1.643 -0.644 ----- -1.344 -2.843 -0.127 RESID 124 (V): 0.228 -0.565 -3.024 -2.491 -1.573 0.137 RESID 125 (S): -0.831 -0.152 -1.988 -2.189 -3.192 0.053 RESID 126 (H): -0.504 0.109 -4.747 -3.489 -2.884 -0.107 RESID 127 (F): 0.108 -0.893 -3.406 0.448 -2.402 0.498 RESID 128 (N): -1.368 -0.150 -1.157 -1.883 -2.276 0.332 RESID 129 (E): 1.808 -0.167 -2.424 -2.338 -3.057 -0.175 RESID 130 (W): 1.330 0.021 -2.846 -3.059 -1.413 -0.832 RESID 131 (A): 0.980 -0.411 -2.806 -1.827 -2.126 0.607 RESID 132 (D): -3.356 -0.100 -3.139 -1.513 -0.945 -0.825 RESID 133 (G): 2.359 ----- -1.334 -2.127 ----- 0.405 RESID 134 (L): 1.160 0.154 -1.412 -2.359 -4.437 0.718 RESID 135 (N): -2.288 -0.098 -3.878 -4.165 -4.542 -0.227 RESID 136 (V): 1.304 0.056 -0.788 -3.254 -3.317 -0.187 RESID 137 (I): -2.705 -0.338 -1.298 -1.064 -2.654 0.192 RESID 138 (G): 0.388 ----- ----- -2.309 ----- -0.767 RESID 139 (V): 0.790 0.086 -1.551 -2.384 -2.872 -0.603 RESID 140 (A): -1.397 -0.604 -4.290 -2.475 -0.747 0.246 RESID 141 (R): -0.766 -0.747 -2.758 -2.489 -1.624 -0.672 RESID 142 (D): 3.464 -0.437 -6.854 -2.266 -3.439 0.816 RESID 143 (D): 0.932 -0.453 -1.959 -5.380 -4.194 -0.453 RESID 144 (S): -1.365 -0.416 -2.240 -1.607 -2.228 -0.116 RESID 145 (E): 0.895 0.081 -4.238 -3.122 -3.049 -0.204 RESID 146 (V): -0.692 -0.562 -2.095 -1.502 -2.298 -0.682 RESID 147 (D): 2.002 -0.168 -3.799 -3.835 -3.575 -0.031 RESID 148 (K): -0.044 -0.166 -2.682 -2.887 -2.428 -0.335 RESID 149 (W): -1.940 -0.213 -2.277 -2.914 -0.877 0.430 RESID 150 (S): -2.765 -0.384 -4.295 -0.933 -3.615 0.058 DATA CS_STAT_INFO N RMS: 3.780 ppm Count: 124 Average Difference: -0.416 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.454 ppm Count: 123 Average Difference: 0.179 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 2.945 ppm Count: 98 Average Difference: 2.721 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 2.873 ppm Count: 134 Average Difference: 2.422 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 3.089 ppm Count: 127 Average Difference: 2.747 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 124 Average Difference: 0.073 +/- 0.595 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.029 -0.613 RESID 2 (M): CA 52.847 52.847 55.281 -2.434 RESID 2 (M): CB 30.672 30.672 34.590 -3.918 RESID 3 (A): N 125.563 125.563 123.685 1.878 RESID 3 (A): HA 4.372 4.372 4.490 -0.118 RESID 3 (A): C 174.728 174.728 175.747 -1.019 RESID 3 (A): CA 49.348 49.348 52.216 -2.868 RESID 3 (A): CB 16.935 16.935 19.697 -2.762 RESID 3 (A): H 8.342 8.342 8.295 0.047 RESID 4 (K): N 121.767 121.767 121.883 -0.116 RESID 4 (K): HA 4.230 4.230 4.405 -0.175 RESID 4 (K): C 174.577 174.577 175.775 -1.198 RESID 4 (K): CA 53.989 53.989 56.461 -2.472 RESID 4 (K): CB 31.555 31.555 33.311 -1.756 RESID 4 (K): H 8.500 8.500 8.412 0.088 RESID 5 (K): N 129.654 129.654 121.214 8.440 RESID 5 (K): HA 4.526 4.526 5.245 -0.719 RESID 5 (K): C 174.731 174.731 175.188 -0.457 RESID 5 (K): CA 54.746 54.746 54.740 0.006 RESID 5 (K): CB 29.894 29.894 37.460 -7.566 RESID 5 (K): H 10.035 10.035 8.383 1.652 RESID 6 (T): N 126.212 126.212 116.125 10.087 RESID 6 (T): HA 5.654 5.654 5.141 0.513 RESID 6 (T): C 169.897 169.897 172.275 -2.378 RESID 6 (T): CA 60.647 60.647 61.824 -1.177 RESID 6 (T): CB 68.152 68.152 71.386 -3.234 RESID 6 (T): H 8.557 8.557 8.403 0.154 RESID 7 (L): N 130.776 130.776 129.517 1.259 RESID 7 (L): HA 4.619 4.619 4.763 -0.144 RESID 7 (L): CA 50.096 50.096 53.098 -3.002 RESID 7 (L): CB 41.043 41.043 44.431 -3.388 RESID 7 (L): H 8.610 8.610 8.594 0.016 RESID 8 (I): N 127.175 127.175 128.399 -1.224 RESID 8 (I): HA 4.856 4.856 4.291 0.565 RESID 8 (I): CA 57.392 57.392 61.715 -4.324 RESID 8 (I): CB 36.864 36.864 37.712 -0.848 RESID 8 (I): H 9.263 9.263 8.597 0.666 RESID 9 (L): N 127.117 127.117 128.611 -1.494 RESID 9 (L): HA 5.696 5.696 4.921 0.775 RESID 9 (L): CA 49.952 49.952 54.049 -4.097 RESID 9 (L): CB 43.827 43.827 42.706 1.121 RESID 9 (L): H 9.262 9.262 8.669 0.593 RESID 10 (Y): N 113.544 113.544 123.826 -10.282 RESID 10 (Y): HA 5.531 5.531 4.940 0.591 RESID 10 (Y): CA 52.829 52.829 56.605 -3.776 RESID 10 (Y): CB 38.615 38.615 42.651 -4.036 RESID 10 (Y): H 7.425 7.425 8.552 -1.127 RESID 11 (Y): N 121.235 121.235 121.914 -0.679 RESID 11 (Y): HA 4.810 4.810 4.974 -0.164 RESID 11 (Y): CA 53.889 53.889 55.819 -1.929 RESID 11 (Y): CB 40.467 40.467 36.458 4.009 RESID 11 (Y): H 7.781 7.781 9.446 -1.665 RESID 14 (S): CA 54.675 54.675 57.892 -3.217 RESID 14 (S): CB 61.621 61.621 63.638 -2.017 RESID 15 (G): N 110.420 110.420 114.411 -3.991 RESID 15 (G): CA 43.727 43.727 46.153 -2.426 RESID 15 (G): H 7.757 7.757 8.904 -1.147 RESID 17 (T): HA 4.122 4.122 4.032 0.090 RESID 17 (T): CA 64.748 64.748 63.951 0.797 RESID 17 (T): CB 64.532 64.532 67.485 -2.953 RESID 18 (K): HA 2.918 2.918 3.954 -1.036 RESID 18 (K): C 173.812 173.812 178.452 -4.640 RESID 18 (K): CA 57.003 57.003 58.899 -1.896 RESID 18 (K): CB 29.768 29.768 32.072 -2.304 RESID 19 (K): N 116.699 116.699 119.816 -3.117 RESID 19 (K): HA 3.948 3.948 4.055 -0.107 RESID 19 (K): C 177.221 177.221 178.654 -1.433 RESID 19 (K): CA 56.421 56.421 58.907 -2.486 RESID 19 (K): CB 29.634 29.634 32.061 -2.427 RESID 19 (K): H 7.476 7.476 7.420 0.056 RESID 20 (M): N 118.946 118.946 117.578 1.368 RESID 20 (M): HA 4.474 4.474 4.364 0.110 RESID 20 (M): C 173.826 173.826 178.985 -5.159 RESID 20 (M): CA 52.285 52.285 56.695 -4.410 RESID 20 (M): CB 26.921 26.921 31.149 -4.229 RESID 20 (M): H 7.457 7.457 8.306 -0.849 RESID 21 (A): N 123.375 123.375 122.013 1.362 RESID 21 (A): HA 3.552 3.552 4.403 -0.851 RESID 21 (A): C 176.542 176.542 179.982 -3.440 RESID 21 (A): CA 52.651 52.651 55.875 -3.224 RESID 21 (A): CB 16.282 16.282 18.188 -1.906 RESID 21 (A): H 8.549 8.549 8.809 -0.260 RESID 22 (E): N 116.906 116.906 118.339 -1.433 RESID 22 (E): HA 3.673 3.673 4.167 -0.493 RESID 22 (E): C 176.658 176.658 179.248 -2.590 RESID 22 (E): CA 56.605 56.605 58.858 -2.253 RESID 22 (E): CB 26.649 26.649 29.541 -2.893 RESID 22 (E): H 8.085 8.085 7.802 0.283 RESID 23 (K): N 123.301 123.301 120.767 2.534 RESID 23 (K): HA 3.820 3.820 4.033 -0.213 RESID 23 (K): C 177.363 177.363 179.186 -1.823 RESID 23 (K): CA 56.971 56.971 59.730 -2.759 RESID 23 (K): CB 29.531 29.531 32.288 -2.756 RESID 23 (K): H 7.703 7.703 7.827 -0.124 RESID 24 (I): N 121.894 121.894 118.674 3.220 RESID 24 (I): HA 3.296 3.296 3.488 -0.192 RESID 24 (I): C 174.944 174.944 177.173 -2.229 RESID 24 (I): CA 63.233 63.233 65.383 -2.150 RESID 24 (I): CB 34.744 34.744 37.613 -2.869 RESID 24 (I): H 8.458 8.458 7.709 0.749 RESID 25 (N): N 118.580 118.580 117.034 1.546 RESID 25 (N): HA 4.234 4.234 4.288 -0.054 RESID 25 (N): C 173.567 173.567 177.091 -3.524 RESID 25 (N): CA 52.324 52.324 56.390 -4.066 RESID 25 (N): CB 38.183 38.183 38.661 -0.478 RESID 25 (N): H 8.273 8.273 7.875 0.398 RESID 26 (S): N 112.132 112.132 115.453 -3.321 RESID 26 (S): HA 4.148 4.148 4.259 -0.111 RESID 26 (S): C 172.083 172.083 175.607 -3.524 RESID 26 (S): CA 57.865 57.865 60.829 -2.964 RESID 26 (S): CB 60.816 60.816 63.025 -2.209 RESID 26 (S): H 7.444 7.444 7.746 -0.302 RESID 27 (E): N 120.080 120.080 117.642 2.438 RESID 27 (E): HA 4.100 4.100 4.246 -0.146 RESID 27 (E): C 173.647 173.647 176.613 -2.966 RESID 27 (E): CA 54.202 54.202 56.971 -2.769 RESID 27 (E): CB 26.884 26.884 30.010 -3.126 RESID 27 (E): H 7.453 7.453 7.726 -0.273 RESID 28 (I): N 118.759 118.759 118.642 0.117 RESID 28 (I): HA 4.204 4.204 4.179 0.025 RESID 28 (I): C 172.474 172.474 175.012 -2.538 RESID 28 (I): CA 57.747 57.747 59.963 -2.216 RESID 28 (I): CB 35.798 35.798 40.306 -4.508 RESID 28 (I): H 7.258 7.258 7.150 0.108 RESID 29 (K): N 130.618 130.618 122.682 7.936 RESID 29 (K): HA 4.005 4.005 4.409 -0.404 RESID 29 (K): C 174.375 174.375 176.176 -1.801 RESID 29 (K): CA 55.659 55.659 55.866 -0.207 RESID 29 (K): CB 29.560 29.560 33.255 -3.695 RESID 29 (K): H 8.588 8.588 8.628 -0.040 RESID 30 (D): N 119.366 119.366 121.738 -2.372 RESID 30 (D): HA 4.402 4.402 4.340 0.062 RESID 30 (D): C 172.580 172.580 174.622 -2.042 RESID 30 (D): CA 53.624 53.624 55.105 -1.481 RESID 30 (D): CB 36.828 36.828 40.355 -3.527 RESID 30 (D): H 8.940 8.940 8.805 0.135 RESID 31 (S): N 114.035 114.035 113.205 0.830 RESID 31 (S): HA 4.781 4.781 4.763 0.018 RESID 31 (S): C 171.136 171.136 173.873 -2.737 RESID 31 (S): CA 55.638 55.638 57.115 -1.477 RESID 31 (S): CB 62.388 62.388 66.211 -3.823 RESID 31 (S): H 8.030 8.030 8.028 0.002 RESID 32 (E): N 121.406 121.406 123.068 -1.662 RESID 32 (E): HA 4.735 4.735 4.738 -0.003 RESID 32 (E): C 171.205 171.205 174.770 -3.565 RESID 32 (E): CA 52.069 52.069 55.622 -3.553 RESID 32 (E): CB 30.890 30.890 34.238 -3.348 RESID 32 (E): H 8.188 8.188 8.968 -0.780 RESID 33 (L): N 126.143 126.143 118.409 7.734 RESID 33 (L): HA 5.285 5.285 5.466 -0.181 RESID 33 (L): C 173.401 173.401 175.661 -2.260 RESID 33 (L): CA 51.334 51.334 52.817 -1.483 RESID 33 (L): CB 43.623 43.623 45.636 -2.014 RESID 33 (L): H 8.627 8.627 8.266 0.361 RESID 34 (K): N 127.122 127.122 120.230 6.892 RESID 34 (K): HA 4.599 4.599 4.768 -0.169 RESID 34 (K): C 169.644 169.644 174.626 -4.982 RESID 34 (K): CA 52.353 52.353 54.703 -2.350 RESID 34 (K): CB 34.172 34.172 37.513 -3.341 RESID 34 (K): H 9.399 9.399 9.063 0.336 RESID 35 (E): N 122.766 122.766 121.723 1.043 RESID 35 (E): HA 3.358 3.358 5.238 -1.880 RESID 35 (E): C 172.875 172.875 176.040 -3.165 RESID 35 (E): CA 52.640 52.640 55.168 -2.528 RESID 35 (E): CB 29.268 29.268 30.917 -1.649 RESID 35 (E): H 8.166 8.166 8.451 -0.285 RESID 36 (V): N 126.674 126.674 121.621 5.053 RESID 36 (V): HA 3.861 3.861 4.346 -0.485 RESID 36 (V): C 171.451 171.451 176.157 -4.706 RESID 36 (V): CA 59.537 59.537 61.122 -1.585 RESID 36 (V): CB 29.689 29.689 33.376 -3.687 RESID 36 (V): H 8.632 8.632 8.183 0.449 RESID 37 (K): N 126.181 126.181 124.045 2.136 RESID 37 (K): HA 4.939 4.939 4.625 0.314 RESID 37 (K): CA 52.179 52.179 55.303 -3.124 RESID 37 (K): CB 32.898 32.898 34.302 -1.404 RESID 37 (K): H 7.867 7.867 8.991 -1.124 RESID 38 (V): N 113.540 113.540 116.550 -3.010 RESID 38 (V): HA 4.686 4.686 4.829 -0.143 RESID 38 (V): C 173.633 173.633 175.426 -1.793 RESID 38 (V): CA 57.284 57.284 60.572 -3.288 RESID 38 (V): CB 31.964 31.964 34.409 -2.445 RESID 38 (V): H 8.389 8.389 8.332 0.057 RESID 39 (S): N 118.860 118.860 121.231 -2.371 RESID 39 (S): HA 4.194 4.194 4.671 -0.477 RESID 39 (S): C 173.059 173.059 174.161 -1.102 RESID 39 (S): CA 56.227 56.227 58.133 -1.906 RESID 39 (S): CB 60.771 60.771 65.045 -4.274 RESID 39 (S): H 8.668 8.668 8.595 0.073 RESID 40 (E): N 125.769 125.769 122.304 3.465 RESID 40 (E): HA 4.157 4.157 4.410 -0.253 RESID 40 (E): C 174.484 174.484 177.692 -3.208 RESID 40 (E): CA 55.550 55.550 57.127 -1.577 RESID 40 (E): CB 27.054 27.054 30.101 -3.047 RESID 40 (E): H 8.878 8.878 8.392 0.486 RESID 41 (G): N 112.165 112.165 113.670 -1.505 RESID 41 (G): CA 42.707 42.707 46.609 -3.902 RESID 41 (G): H 8.743 8.743 8.822 -0.079 RESID 44 (D): N 122.324 122.324 119.380 2.944 RESID 44 (D): CB 42.156 42.156 40.439 1.717 RESID 44 (D): H 7.918 7.918 8.442 -0.524 RESID 45 (A): HA 4.062 4.062 3.858 0.204 RESID 45 (A): CA 51.410 51.410 54.313 -2.903 RESID 45 (A): CB 16.376 16.376 17.855 -1.479 RESID 47 (M): CA 54.118 54.118 54.494 -0.376 RESID 47 (M): CB 27.527 27.527 34.751 -7.224 RESID 48 (Y): N 120.075 120.075 119.625 0.450 RESID 48 (Y): HA 4.154 4.154 4.361 -0.206 RESID 48 (Y): C 172.217 172.217 175.685 -3.468 RESID 48 (Y): CA 57.377 57.377 59.535 -2.158 RESID 48 (Y): CB 34.496 34.496 36.806 -2.310 RESID 48 (Y): H 7.810 7.810 8.109 -0.299 RESID 49 (K): N 118.369 118.369 124.675 -6.306 RESID 49 (K): H 8.116 8.116 8.562 -0.446 RESID 50 (T): N 116.979 116.979 116.377 0.602 RESID 50 (T): CB 66.373 66.373 69.395 -3.022 RESID 50 (T): H 7.741 7.741 8.139 -0.398 RESID 51 (S): N 116.155 116.155 111.181 4.974 RESID 51 (S): HA 3.771 3.771 4.887 -1.116 RESID 51 (S): C 170.563 170.563 172.795 -2.232 RESID 51 (S): CA 54.840 54.840 57.587 -2.747 RESID 51 (S): CB 60.318 60.318 65.838 -5.520 RESID 51 (S): H 7.853 7.853 7.631 0.222 RESID 54 (A): N 123.234 123.234 121.490 1.744 RESID 54 (A): HA 4.248 4.248 4.771 -0.523 RESID 54 (A): CA 51.268 51.268 52.826 -1.558 RESID 54 (A): CB 16.434 16.434 19.860 -3.426 RESID 54 (A): H 8.207 8.207 8.100 0.107 RESID 55 (L): N 118.603 118.603 122.669 -4.066 RESID 55 (L): HA 3.940 3.940 4.410 -0.470 RESID 55 (L): CA 54.711 54.711 55.311 -0.600 RESID 55 (L): CB 38.913 38.913 40.257 -1.344 RESID 55 (L): H 7.960 7.960 8.483 -0.523 RESID 58 (I): HA 3.676 3.676 4.199 -0.523 RESID 58 (I): CA 61.494 61.494 61.261 0.233 RESID 58 (I): CB 36.054 36.054 39.152 -3.098 RESID 59 (Q): N 117.579 117.579 121.509 -3.930 RESID 59 (Q): HA 4.133 4.133 4.264 -0.131 RESID 59 (Q): CA 54.009 54.009 55.754 -1.745 RESID 59 (Q): CB 26.651 26.651 28.549 -1.897 RESID 59 (Q): H 8.268 8.268 8.247 0.021 RESID 60 (G): N 107.308 107.308 113.229 -5.921 RESID 60 (G): CA 42.979 42.979 45.036 -2.057 RESID 60 (G): H 7.780 7.780 8.720 -0.940 RESID 61 (N): N 117.747 117.747 120.765 -3.018 RESID 61 (N): HA 4.534 4.534 4.715 -0.181 RESID 61 (N): CA 51.235 51.235 52.675 -1.440 RESID 61 (N): CB 36.424 36.424 37.864 -1.440 RESID 61 (N): H 8.108 8.108 8.202 -0.094 RESID 64 (F): N 120.102 120.102 119.988 0.114 RESID 64 (F): HA 4.379 4.379 5.085 -0.706 RESID 64 (F): CA 51.748 51.748 53.397 -1.649 RESID 64 (F): CB 35.275 35.275 38.855 -3.580 RESID 64 (F): H 8.300 8.300 7.327 0.973 RESID 65 (P): HA 4.335 4.335 4.606 -0.271 RESID 65 (P): C 173.870 173.870 176.100 -2.230 RESID 65 (P): CA 60.017 60.017 63.072 -3.055 RESID 65 (P): CB 29.635 29.635 32.458 -2.823 RESID 66 (E): N 121.258 121.258 119.966 1.292 RESID 66 (E): HA 4.234 4.234 4.666 -0.432 RESID 66 (E): C 173.981 173.981 176.476 -2.495 RESID 66 (E): CA 53.787 53.787 54.777 -0.990 RESID 66 (E): CB 27.775 27.775 31.418 -3.643 RESID 66 (E): H 8.316 8.316 8.329 -0.013 RESID 67 (I): N 114.290 114.290 112.612 1.678 RESID 67 (I): HA 5.129 5.129 4.919 0.210 RESID 67 (I): C 172.700 172.700 175.226 -2.526 RESID 67 (I): CA 56.439 56.439 58.986 -2.547 RESID 67 (I): CB 39.159 39.159 41.847 -2.688 RESID 67 (I): H 8.366 8.366 8.353 0.013 RESID 68 (Q): N 121.422 121.422 119.399 2.023 RESID 68 (Q): HA 4.501 4.501 4.699 -0.198 RESID 68 (Q): C 171.675 171.675 173.939 -2.264 RESID 68 (Q): CA 52.273 52.273 55.011 -2.738 RESID 68 (Q): CB 27.143 27.143 33.014 -5.870 RESID 68 (Q): H 8.737 8.737 8.374 0.363 RESID 69 (L): N 125.311 125.311 116.210 9.101 RESID 69 (L): HA 4.506 4.506 4.786 -0.280 RESID 69 (L): C 172.634 172.634 175.088 -2.454 RESID 69 (L): CA 51.759 51.759 54.093 -2.334 RESID 69 (L): CB 42.404 42.404 43.841 -1.437 RESID 69 (L): H 8.051 8.051 8.151 -0.100 RESID 70 (D): N 122.763 122.763 119.480 3.283 RESID 70 (D): HA 4.423 4.423 4.643 -0.220 RESID 70 (D): CA 51.610 51.610 54.647 -3.037 RESID 70 (D): CB 38.717 38.717 42.486 -3.769 RESID 70 (D): H 8.313 8.313 8.708 -0.395 RESID 71 (N): N 117.413 117.413 118.274 -0.861 RESID 71 (N): HA 4.337 4.337 4.699 -0.362 RESID 71 (N): C 171.770 171.770 174.477 -2.707 RESID 71 (N): CA 51.491 51.491 53.312 -1.821 RESID 71 (N): CB 35.326 35.326 37.806 -2.480 RESID 71 (N): H 8.407 8.407 8.558 -0.151 RESID 72 (I): N 123.752 123.752 123.318 0.434 RESID 72 (I): HA 3.940 3.940 4.280 -0.340 RESID 72 (I): C 171.621 171.621 174.881 -3.260 RESID 72 (I): CA 57.332 57.332 60.759 -3.427 RESID 72 (I): CB 38.489 38.489 40.007 -1.518 RESID 72 (I): H 7.639 7.639 7.571 0.068 RESID 73 (D): N 125.252 125.252 124.018 1.234 RESID 73 (D): HA 4.625 4.625 4.574 0.051 RESID 73 (D): C 174.034 174.034 175.444 -1.410 RESID 73 (D): CA 49.203 49.203 53.955 -4.752 RESID 73 (D): CB 37.024 37.024 41.722 -4.698 RESID 73 (D): H 8.394 8.394 8.468 -0.074 RESID 74 (Y): N 123.108 123.108 123.119 -0.011 RESID 74 (Y): HA 3.878 3.878 4.436 -0.558 RESID 74 (Y): C 173.637 173.637 175.895 -2.258 RESID 74 (Y): CA 59.474 59.474 55.872 3.602 RESID 74 (Y): CB 34.722 34.722 37.654 -2.933 RESID 74 (Y): H 7.392 7.392 7.691 -0.299 RESID 75 (N): N 109.422 109.422 118.326 -8.904 RESID 75 (N): HA 4.926 4.926 4.832 0.094 RESID 75 (N): C 172.574 172.574 176.488 -3.914 RESID 75 (N): CA 52.761 52.761 55.104 -2.343 RESID 75 (N): CB 35.617 35.617 38.933 -3.316 RESID 75 (N): H 8.058 8.058 8.131 -0.073 RESID 76 (N): N 117.422 117.422 116.782 0.640 RESID 76 (N): HA 4.455 4.455 4.460 -0.005 RESID 76 (N): C 171.132 171.132 173.213 -2.081 RESID 76 (N): CA 51.167 51.167 52.976 -1.809 RESID 76 (N): CB 35.728 35.728 37.046 -1.318 RESID 76 (N): H 7.768 7.768 8.413 -0.645 RESID 77 (Y): N 116.873 116.873 117.112 -0.239 RESID 77 (Y): HA 4.363 4.363 4.658 -0.295 RESID 77 (Y): C 172.175 172.175 174.660 -2.485 RESID 77 (Y): CA 55.364 55.364 56.908 -1.544 RESID 77 (Y): CB 37.165 37.165 41.094 -3.929 RESID 77 (Y): H 7.825 7.825 7.517 0.308 RESID 78 (D): N 121.271 121.271 120.456 0.815 RESID 78 (D): HA 4.805 4.805 4.824 -0.019 RESID 78 (D): C 172.641 172.641 175.408 -2.767 RESID 78 (D): CA 53.255 53.255 55.324 -2.069 RESID 78 (D): CB 41.075 41.075 43.782 -2.707 RESID 78 (D): H 9.058 9.058 8.459 0.599 RESID 79 (L): N 122.985 122.985 119.850 3.135 RESID 79 (L): HA 5.114 5.114 5.267 -0.153 RESID 79 (L): C 170.721 170.721 175.115 -4.394 RESID 79 (L): CA 51.316 51.316 54.028 -2.712 RESID 79 (L): CB 42.342 42.342 45.971 -3.629 RESID 79 (L): H 7.893 7.893 8.414 -0.521 RESID 80 (I): N 126.364 126.364 122.769 3.595 RESID 80 (I): HA 5.089 5.089 4.660 0.429 RESID 80 (I): C 171.580 171.580 174.270 -2.690 RESID 80 (I): CA 57.417 57.417 60.264 -2.847 RESID 80 (I): CB 38.136 38.136 40.708 -2.572 RESID 80 (I): H 8.717 8.717 9.148 -0.431 RESID 81 (L): N 126.199 126.199 126.958 -0.759 RESID 81 (L): HA 5.135 5.135 5.260 -0.125 RESID 81 (L): C 172.979 172.979 175.583 -2.604 RESID 81 (L): CA 49.633 49.633 53.191 -3.558 RESID 81 (L): CB 42.159 42.159 45.528 -3.369 RESID 81 (L): H 9.230 9.230 8.844 0.386 RESID 82 (I): N 120.505 120.505 119.467 1.038 RESID 82 (I): HA 4.916 4.916 5.017 -0.101 RESID 82 (I): C 173.011 173.011 174.789 -1.778 RESID 82 (I): CA 56.828 56.828 59.569 -2.741 RESID 82 (I): CB 38.068 38.068 42.073 -4.005 RESID 82 (I): H 8.796 8.796 8.026 0.770 RESID 83 (G): N 120.857 120.857 111.024 9.833 RESID 83 (G): CA 40.803 40.803 42.276 -1.473 RESID 83 (G): H 9.525 9.525 7.487 2.038 RESID 84 (S): N 116.007 116.007 114.296 1.711 RESID 84 (S): HA 5.476 5.476 5.227 0.249 RESID 84 (S): CA 51.937 51.937 55.358 -3.421 RESID 84 (S): CB 64.533 64.533 65.470 -0.937 RESID 84 (S): H 7.617 7.617 7.748 -0.131 RESID 85 (P): HA 5.201 5.201 4.701 0.500 RESID 85 (P): C 173.574 173.574 175.846 -2.272 RESID 85 (P): CA 59.488 59.488 62.870 -3.382 RESID 85 (P): CB 31.140 31.140 32.607 -1.467 RESID 86 (V): N 117.603 117.603 118.166 -0.563 RESID 86 (V): HA 4.373 4.373 4.485 -0.112 RESID 86 (V): C 172.777 172.777 173.846 -1.069 RESID 86 (V): CA 59.603 59.603 62.447 -2.844 RESID 86 (V): CB 29.573 29.573 34.699 -5.126 RESID 86 (V): H 8.194 8.194 8.181 0.014 RESID 87 (W): N 131.187 131.187 128.231 2.956 RESID 87 (W): HA 5.198 5.198 5.038 0.160 RESID 87 (W): C 173.295 173.295 174.900 -1.605 RESID 87 (W): CA 50.784 50.784 57.250 -6.466 RESID 87 (W): CB 27.746 27.746 31.888 -4.142 RESID 87 (W): H 9.637 9.637 8.606 1.031 RESID 88 (S): N 119.829 119.829 113.659 6.170 RESID 88 (S): HA 3.986 3.986 4.660 -0.674 RESID 88 (S): C 172.375 172.375 175.019 -2.644 RESID 88 (S): CA 55.932 55.932 58.040 -2.108 RESID 88 (S): CB 59.178 59.178 63.315 -4.137 RESID 88 (S): H 9.272 9.272 7.745 1.527 RESID 89 (G): N 101.498 101.498 109.330 -7.832 RESID 89 (G): CA 42.671 42.671 45.501 -2.830 RESID 89 (G): H 7.463 7.463 8.587 -1.124 RESID 90 (Y): N 121.064 121.064 117.896 3.168 RESID 90 (Y): HA 4.216 4.216 4.883 -0.667 RESID 90 (Y): CA 54.090 54.090 54.896 -0.806 RESID 90 (Y): CB 37.195 37.195 38.471 -1.276 RESID 90 (Y): H 8.064 8.064 7.367 0.697 RESID 91 (P): HA 4.932 4.932 4.441 0.491 RESID 91 (P): C 171.019 171.019 175.918 -4.899 RESID 91 (P): CA 58.994 58.994 63.570 -4.576 RESID 91 (P): CB 26.493 26.493 32.656 -6.163 RESID 92 (A): N 119.893 119.893 120.387 -0.494 RESID 92 (A): HA 3.451 3.451 4.826 -1.375 RESID 92 (A): C 176.477 176.477 175.752 0.725 RESID 92 (A): CA 49.567 49.567 51.088 -1.521 RESID 92 (A): CB 15.801 15.801 21.999 -6.198 RESID 92 (A): H 7.278 7.278 7.681 -0.403 RESID 93 (T): N 112.992 112.992 111.087 1.905 RESID 93 (T): HA 4.462 4.462 4.749 -0.287 RESID 93 (T): CA 66.871 66.871 58.501 8.370 RESID 93 (T): CB 64.362 64.362 68.212 -3.850 RESID 93 (T): H 6.861 6.861 8.600 -1.739 RESID 94 (P): HA 3.866 3.866 4.449 -0.583 RESID 94 (P): CA 63.021 63.021 64.340 -1.319 RESID 94 (P): CB 29.279 29.279 31.707 -2.428 RESID 95 (I): N 111.298 111.298 119.722 -8.424 RESID 95 (I): HA 3.623 3.623 4.278 -0.655 RESID 95 (I): C 174.264 174.264 175.243 -0.979 RESID 95 (I): CA 57.448 57.448 59.312 -1.864 RESID 95 (I): CB 31.929 31.929 35.144 -3.215 RESID 95 (I): H 7.974 7.974 8.178 -0.204 RESID 96 (K): N 123.045 123.045 121.611 1.434 RESID 96 (K): HA 3.112 3.112 4.618 -1.506 RESID 96 (K): C 174.590 174.590 177.691 -3.101 RESID 96 (K): CA 57.145 57.145 56.831 0.314 RESID 96 (K): CB 28.845 28.845 33.839 -4.994 RESID 96 (K): H 6.958 6.958 7.773 -0.815 RESID 97 (T): N 113.412 113.412 117.523 -4.111 RESID 97 (T): HA 3.461 3.461 4.006 -0.545 RESID 97 (T): C 173.247 173.247 177.181 -3.934 RESID 97 (T): CA 62.809 62.809 66.264 -3.455 RESID 97 (T): CB 65.654 65.654 68.746 -3.092 RESID 97 (T): H 6.366 6.366 8.024 -1.658 RESID 98 (L): N 121.201 121.201 122.294 -1.093 RESID 98 (L): HA 3.634 3.634 4.092 -0.458 RESID 98 (L): C 174.590 174.590 178.709 -4.119 RESID 98 (L): CA 55.621 55.621 57.974 -2.353 RESID 98 (L): CB 39.895 39.895 40.940 -1.045 RESID 98 (L): H 7.554 7.554 7.866 -0.312 RESID 99 (L): N 118.677 118.677 118.024 0.653 RESID 99 (L): HA 3.702 3.702 4.030 -0.328 RESID 99 (L): C 177.457 177.457 179.532 -2.075 RESID 99 (L): CA 55.179 55.179 57.603 -2.424 RESID 99 (L): CB 38.988 38.988 41.398 -2.410 RESID 99 (L): H 8.160 8.160 8.007 0.153 RESID 100 (D): N 118.914 118.914 118.217 0.697 RESID 100 (D): HA 4.229 4.229 4.605 -0.376 RESID 100 (D): C 176.585 176.585 178.154 -1.569 RESID 100 (D): CA 54.516 54.516 56.358 -1.842 RESID 100 (D): CB 37.579 37.579 41.083 -3.504 RESID 100 (D): H 7.872 7.872 7.912 -0.040 RESID 101 (Q): N 118.135 118.135 118.032 0.103 RESID 101 (Q): HA 4.160 4.160 4.330 -0.170 RESID 101 (Q): C 174.601 174.601 177.215 -2.614 RESID 101 (Q): CA 54.960 54.960 57.448 -2.488 RESID 101 (Q): CB 25.550 25.550 29.232 -3.682 RESID 101 (Q): H 7.673 7.673 7.991 -0.318 RESID 102 (M): N 118.420 118.420 117.032 1.388 RESID 102 (M): HA 3.826 3.826 5.081 -1.255 RESID 102 (M): C 172.780 172.780 176.690 -3.910 RESID 102 (M): CA 53.428 53.428 56.199 -2.771 RESID 102 (M): CB 31.221 31.221 32.882 -1.661 RESID 102 (M): H 7.462 7.462 7.462 -0.000 RESID 103 (K): N 116.066 116.066 118.947 -2.881 RESID 103 (K): HA 3.920 3.920 4.248 -0.328 RESID 103 (K): C 173.922 173.922 176.709 -2.787 RESID 103 (K): CA 56.282 56.282 57.983 -1.700 RESID 103 (K): CB 29.491 29.491 31.112 -1.621 RESID 103 (K): H 6.875 6.875 8.301 -1.426 RESID 104 (N): N 114.987 114.987 116.743 -1.756 RESID 104 (N): HA 4.741 4.741 4.797 -0.056 RESID 104 (N): C 172.587 172.587 174.536 -1.949 RESID 104 (N): CA 50.469 50.469 53.232 -2.763 RESID 104 (N): CB 35.822 35.822 40.528 -4.705 RESID 104 (N): H 8.517 8.517 7.778 0.739 RESID 105 (Y): N 122.755 122.755 121.035 1.720 RESID 105 (Y): HA 4.575 4.575 4.511 0.064 RESID 105 (Y): C 174.260 174.260 175.353 -1.093 RESID 105 (Y): CA 55.493 55.493 59.666 -4.173 RESID 105 (Y): CB 36.064 36.064 39.097 -3.033 RESID 105 (Y): H 8.287 8.287 8.067 0.220 RESID 106 (R): N 128.905 128.905 118.473 10.432 RESID 106 (R): HA 4.273 4.273 4.545 -0.272 RESID 106 (R): CA 53.021 53.021 55.780 -2.759 RESID 106 (R): CB 28.130 28.130 32.168 -4.038 RESID 106 (R): H 8.841 8.841 8.876 -0.035 RESID 107 (G): CA 42.497 42.497 44.654 -2.157 RESID 108 (E): N 116.989 116.989 122.216 -5.227 RESID 108 (E): HA 4.631 4.631 4.654 -0.023 RESID 108 (E): CA 53.676 53.676 55.745 -2.069 RESID 108 (E): CB 30.402 30.402 32.391 -1.988 RESID 108 (E): H 7.536 7.536 8.409 -0.873 RESID 109 (V): N 123.416 123.416 125.431 -2.015 RESID 109 (V): HA 5.321 5.321 5.004 0.317 RESID 109 (V): CA 57.443 57.443 61.417 -3.974 RESID 109 (V): CB 32.661 32.661 33.282 -0.621 RESID 109 (V): H 8.955 8.955 8.946 0.009 RESID 110 (A): N 127.975 127.975 128.579 -0.604 RESID 110 (A): HA 4.677 4.677 5.102 -0.425 RESID 110 (A): CA 47.441 47.441 49.970 -2.529 RESID 110 (A): CB 18.416 18.416 22.599 -4.183 RESID 110 (A): H 8.860 8.860 9.020 -0.160 RESID 111 (S): N 110.482 110.482 112.828 -2.346 RESID 111 (S): HA 5.502 5.502 5.381 0.121 RESID 111 (S): CA 51.630 51.630 56.514 -4.884 RESID 111 (S): CB 62.267 62.267 65.927 -3.660 RESID 111 (S): H 7.484 7.484 7.704 -0.220 RESID 112 (F): N 125.082 125.082 117.413 7.669 RESID 112 (F): HA 6.448 6.448 5.456 0.992 RESID 112 (F): CA 50.434 50.434 55.794 -5.360 RESID 112 (F): CB 40.500 40.500 41.277 -0.777 RESID 112 (F): H 8.025 8.025 8.253 -0.228 RESID 113 (F): N 115.872 115.872 121.659 -5.787 RESID 113 (F): HA 5.924 5.924 5.286 0.638 RESID 113 (F): C 173.293 173.293 175.747 -2.454 RESID 113 (F): CA 50.468 50.468 54.846 -4.378 RESID 113 (F): CB 38.393 38.393 39.557 -1.165 RESID 113 (F): H 7.391 7.391 7.922 -0.531 RESID 114 (T): N 108.721 108.721 116.909 -8.188 RESID 114 (T): HA 4.933 4.933 4.556 0.377 RESID 114 (T): C 171.891 171.891 174.601 -2.710 RESID 114 (T): CA 56.815 56.815 61.633 -4.818 RESID 114 (T): CB 67.899 67.899 67.467 0.432 RESID 114 (T): H 7.951 7.951 8.778 -0.827 RESID 115 (S): N 115.159 115.159 117.968 -2.809 RESID 115 (S): HA 4.608 4.608 4.633 -0.025 RESID 115 (S): C 171.403 171.403 174.046 -2.643 RESID 115 (S): CA 55.570 55.570 58.956 -3.386 RESID 115 (S): CB 61.418 61.418 64.413 -2.995 RESID 115 (S): H 8.229 8.229 8.040 0.189 RESID 116 (A): N 127.211 127.211 125.226 1.985 RESID 116 (A): HA 4.456 4.456 4.696 -0.240 RESID 116 (A): C 175.758 175.758 177.499 -1.741 RESID 116 (A): CA 49.816 49.816 51.575 -1.759 RESID 116 (A): CB 16.831 16.831 17.518 -0.687 RESID 116 (A): H 8.813 8.813 8.684 0.129 RESID 117 (G): N 108.099 108.099 109.977 -1.878 RESID 117 (G): C 171.805 171.805 175.784 -3.979 RESID 117 (G): CA 42.869 42.869 45.668 -2.799 RESID 117 (G): H 8.685 8.685 8.075 0.610 RESID 118 (T): N 111.284 111.284 114.700 -3.416 RESID 118 (T): HA 4.343 4.343 4.314 0.029 RESID 118 (T): C 171.769 171.769 174.969 -3.200 RESID 118 (T): CA 58.933 58.933 64.397 -5.465 RESID 118 (T): CB 67.304 67.304 68.872 -1.568 RESID 118 (T): H 7.998 7.998 8.247 -0.249 RESID 119 (N): N 120.253 120.253 118.281 1.972 RESID 119 (N): HA 4.703 4.703 4.897 -0.194 RESID 119 (N): C 172.353 172.353 174.746 -2.393 RESID 119 (N): CA 50.228 50.228 53.100 -2.872 RESID 119 (N): CB 35.376 35.376 39.210 -3.834 RESID 119 (N): H 8.381 8.381 7.988 0.393 RESID 120 (H): HA 4.086 4.086 3.638 0.448 RESID 120 (H): C 173.395 173.395 176.145 -2.750 RESID 120 (H): CA 55.139 55.139 59.587 -4.447 RESID 120 (H): CB 28.422 28.422 30.116 -1.694 RESID 121 (K): N 119.527 119.527 118.840 0.687 RESID 121 (K): HA 3.780 3.780 3.573 0.207 RESID 121 (K): C 176.053 176.053 177.771 -1.718 RESID 121 (K): CA 56.963 56.963 58.490 -1.527 RESID 121 (K): CB 29.660 29.660 31.264 -1.604 RESID 121 (K): H 8.106 8.106 8.003 0.103 RESID 122 (A): N 121.585 121.585 122.568 -0.983 RESID 122 (A): HA 3.721 3.721 3.868 -0.147 RESID 122 (A): C 175.128 175.128 178.827 -3.699 RESID 122 (A): CA 51.591 51.591 54.300 -2.709 RESID 122 (A): CB 15.704 15.704 17.891 -2.187 RESID 122 (A): H 7.702 7.702 7.436 0.266 RESID 123 (Y): N 118.803 118.803 119.248 -0.445 RESID 123 (Y): HA 3.366 3.366 3.738 -0.372 RESID 123 (Y): CA 60.091 60.091 61.562 -1.471 RESID 123 (Y): CB 35.102 35.102 37.983 -2.881 RESID 123 (Y): H 7.366 7.366 8.050 -0.684 RESID 124 (V): N 117.530 117.530 117.866 -0.336 RESID 124 (V): HA 3.199 3.199 3.551 -0.352 RESID 124 (V): C 175.375 175.375 177.801 -2.426 RESID 124 (V): CA 64.583 64.583 67.088 -2.506 RESID 124 (V): CB 29.203 29.203 31.179 -1.976 RESID 124 (V): H 7.757 7.757 7.546 0.211 RESID 125 (S): N 114.023 114.023 114.674 -0.651 RESID 125 (S): HA 4.035 4.035 4.146 -0.111 RESID 125 (S): C 174.636 174.636 176.304 -1.668 RESID 125 (S): CA 58.885 58.885 61.567 -2.682 RESID 125 (S): CB 59.666 59.666 63.084 -3.418 RESID 125 (S): H 7.622 7.622 7.645 -0.023 RESID 126 (H): N 119.457 119.457 121.015 -1.558 RESID 126 (H): HA 4.196 4.196 4.001 0.195 RESID 126 (H): C 172.942 172.942 176.674 -3.732 RESID 126 (H): CA 54.918 54.918 58.144 -3.226 RESID 126 (H): CB 26.079 26.079 28.465 -2.386 RESID 126 (H): H 8.067 8.067 7.690 0.377 RESID 127 (F): N 120.628 120.628 120.819 -0.191 RESID 127 (F): HA 3.199 3.199 3.957 -0.758 RESID 127 (F): C 173.515 173.515 176.799 -3.284 RESID 127 (F): CA 60.681 60.681 60.417 0.264 RESID 127 (F): CB 36.367 36.367 39.309 -2.942 RESID 127 (F): H 9.083 9.083 7.928 1.155 RESID 128 (N): N 114.858 114.858 117.469 -2.611 RESID 128 (N): HA 4.078 4.078 4.105 -0.027 RESID 128 (N): C 175.338 175.338 177.454 -2.116 RESID 128 (N): CA 54.250 54.250 56.877 -2.627 RESID 128 (N): CB 36.021 36.021 38.190 -2.169 RESID 128 (N): H 7.858 7.858 8.487 -0.629 RESID 129 (E): N 119.811 119.811 119.051 0.760 RESID 129 (E): HA 4.041 4.041 4.136 -0.095 RESID 129 (E): C 176.941 176.941 179.070 -2.129 RESID 129 (E): CA 56.632 56.632 58.896 -2.264 RESID 129 (E): CB 26.938 26.938 29.592 -2.654 RESID 129 (E): H 7.569 7.569 7.521 0.048 RESID 130 (W): N 120.585 120.585 118.212 2.373 RESID 130 (W): HA 4.472 4.472 4.645 -0.173 RESID 130 (W): C 174.262 174.262 176.014 -1.752 RESID 130 (W): CA 54.673 54.673 56.029 -1.356 RESID 130 (W): CB 26.956 26.956 28.295 -1.339 RESID 130 (W): H 7.964 7.964 8.114 -0.150 RESID 131 (A): N 120.522 120.522 120.185 0.337 RESID 131 (A): HA 3.947 3.947 4.307 -0.360 RESID 131 (A): C 172.489 172.489 175.844 -3.355 RESID 131 (A): CA 48.580 48.580 51.340 -2.760 RESID 131 (A): CB 16.539 16.539 19.699 -3.160 RESID 131 (A): H 8.114 8.114 7.316 0.798 RESID 132 (D): N 117.666 117.666 120.635 -2.969 RESID 132 (D): HA 4.206 4.206 4.334 -0.128 RESID 132 (D): C 173.779 173.779 176.007 -2.228 RESID 132 (D): CA 54.313 54.313 55.109 -0.797 RESID 132 (D): CB 39.456 39.456 39.739 -0.283 RESID 132 (D): H 6.768 6.768 7.669 -0.901 RESID 133 (G): N 114.922 114.922 111.231 3.691 RESID 133 (G): C 172.101 172.101 173.978 -1.877 RESID 133 (G): CA 42.509 42.509 45.364 -2.855 RESID 133 (G): H 8.645 8.645 7.965 0.680 RESID 134 (L): N 120.101 120.101 122.621 -2.520 RESID 134 (L): HA 4.462 4.462 4.664 -0.202 RESID 134 (L): C 174.098 174.098 176.016 -1.918 RESID 134 (L): CA 51.084 51.084 53.843 -2.759 RESID 134 (L): CB 40.509 40.509 43.246 -2.737 RESID 134 (L): H 8.049 8.049 7.598 0.452 RESID 135 (N): N 119.258 119.258 121.389 -2.131 RESID 135 (N): HA 4.639 4.639 4.602 0.037 RESID 135 (N): C 170.564 170.564 174.226 -3.662 RESID 135 (N): CA 49.253 49.253 53.607 -4.354 RESID 135 (N): CB 33.618 33.618 38.733 -5.115 RESID 135 (N): H 8.567 8.567 8.587 -0.020 RESID 136 (V): N 125.460 125.460 125.201 0.259 RESID 136 (V): HA 4.596 4.596 4.858 -0.262 RESID 136 (V): C 175.318 175.318 176.399 -1.081 RESID 136 (V): CA 58.722 58.722 61.784 -3.062 RESID 136 (V): CB 29.299 29.299 33.656 -4.357 RESID 136 (V): H 7.660 7.660 8.262 -0.602 RESID 137 (I): N 122.021 122.021 121.124 0.897 RESID 137 (I): HA 4.428 4.428 4.677 -0.249 RESID 137 (I): C 173.943 173.943 175.300 -1.357 RESID 137 (I): CA 58.958 58.958 60.677 -1.719 RESID 137 (I): CB 36.169 36.169 38.944 -2.775 RESID 137 (I): H 9.151 9.151 8.898 0.253 RESID 138 (G): N 108.192 108.192 107.691 0.501 RESID 138 (G): CA 43.494 43.494 45.429 -1.935 RESID 138 (G): H 6.675 6.675 7.440 -0.765 RESID 139 (V): N 119.673 119.673 119.776 -0.103 RESID 139 (V): HA 5.320 5.320 4.703 0.617 RESID 139 (V): C 172.291 172.291 174.949 -2.658 RESID 139 (V): CA 58.209 58.209 61.361 -3.152 RESID 139 (V): CB 32.639 32.639 32.541 0.097 RESID 139 (V): H 8.158 8.158 8.541 -0.383 RESID 140 (A): N 127.104 127.104 130.707 -3.603 RESID 140 (A): HA 4.596 4.596 4.916 -0.320 RESID 140 (A): C 171.057 171.057 174.987 -3.930 RESID 140 (A): CA 48.883 48.883 50.065 -1.182 RESID 140 (A): CB 21.428 21.428 22.563 -1.135 RESID 140 (A): H 9.145 9.145 8.567 0.578 RESID 141 (R): N 118.828 118.828 117.334 1.494 RESID 141 (R): HA 2.740 2.740 3.907 -1.167 RESID 141 (R): C 173.524 173.524 175.797 -2.273 RESID 141 (R): CA 51.886 51.886 54.198 -2.312 RESID 141 (R): CB 28.454 28.454 31.661 -3.207 RESID 141 (R): H 7.759 7.759 8.202 -0.443 RESID 142 (D): N 125.557 125.557 120.153 5.404 RESID 142 (D): HA 3.779 3.779 4.269 -0.490 RESID 142 (D): C 169.292 169.292 175.422 -6.130 RESID 142 (D): CA 53.622 53.622 56.025 -2.402 RESID 142 (D): CB 37.080 37.080 40.458 -3.378 RESID 142 (D): H 9.087 9.087 8.145 0.942 RESID 143 (D): N 119.094 119.094 118.329 0.765 RESID 143 (D): HA 4.254 4.254 4.548 -0.294 RESID 143 (D): C 175.557 175.557 177.351 -1.794 RESID 143 (D): CA 49.079 49.079 53.796 -4.717 RESID 143 (D): CB 36.442 36.442 41.157 -4.715 RESID 143 (D): H 8.175 8.175 8.423 -0.248 RESID 144 (S): N 115.438 115.438 116.664 -1.226 RESID 144 (S): HA 3.745 3.745 4.133 -0.388 RESID 144 (S): C 172.820 172.820 175.166 -2.346 RESID 144 (S): CA 59.336 59.336 60.690 -1.354 RESID 144 (S): CB 60.839 60.839 62.833 -1.994 RESID 144 (S): H 7.742 7.742 8.227 -0.485 RESID 145 (E): N 119.631 119.631 118.535 1.096 RESID 145 (E): HA 4.319 4.319 4.158 0.161 RESID 145 (E): C 171.927 171.927 176.168 -4.241 RESID 145 (E): CA 52.084 52.084 55.651 -3.567 RESID 145 (E): CB 26.774 26.774 29.322 -2.548 RESID 145 (E): H 7.924 7.924 7.989 -0.066 RESID 146 (V): N 118.791 118.791 120.172 -1.381 RESID 146 (V): HA 2.956 2.956 3.523 -0.567 RESID 146 (V): C 174.582 174.582 176.128 -1.546 RESID 146 (V): CA 64.078 64.078 66.613 -2.535 RESID 146 (V): CB 29.140 29.140 31.079 -1.939 RESID 146 (V): H 6.393 6.393 6.997 -0.604 RESID 147 (D): N 119.410 119.410 116.233 3.177 RESID 147 (D): HA 4.070 4.070 4.342 -0.272 RESID 147 (D): C 174.774 174.774 176.973 -2.199 RESID 147 (D): CA 54.322 54.322 56.202 -1.879 RESID 147 (D): CB 37.204 37.204 40.768 -3.564 RESID 147 (D): H 8.393 8.393 8.236 0.157 RESID 148 (K): N 119.422 119.422 115.844 3.578 RESID 148 (K): HA 3.951 3.951 4.403 -0.452 RESID 148 (K): C 176.410 176.410 179.062 -2.652 RESID 148 (K): CA 55.736 55.736 56.757 -1.020 RESID 148 (K): CB 29.576 29.576 33.051 -3.475 RESID 148 (K): H 7.078 7.078 7.744 -0.666 RESID 149 (W): N 118.168 118.168 121.070 -2.902 RESID 149 (W): HA 4.601 4.601 4.821 -0.220 RESID 149 (W): C 174.199 174.199 175.727 -1.528 RESID 149 (W): CA 53.795 53.795 56.135 -2.340 RESID 149 (W): CB 27.011 27.011 26.768 0.243 RESID 149 (W): H 7.914 7.914 7.192 0.722 RESID 150 (S): N 109.636 109.636 110.618 -0.982 RESID 150 (S): HA 4.242 4.242 4.701 -0.459 RESID 150 (S): C 170.173 170.173 174.059 -3.886 RESID 150 (S): CA 56.912 56.912 58.381 -1.469 RESID 150 (S): CB 62.087 62.087 64.330 -2.243 RESID 150 (S): H 7.814 7.814 7.969 -0.155 N HA C CA CB H RESID 3 (A): 1.878 -0.118 -1.019 -2.868 -2.762 0.047 RESID 4 (K): -0.116 -0.175 -1.198 -2.472 -1.756 0.088 RESID 5 (K): 8.440 -0.719 -0.457 0.006 -7.566 1.652 RESID 6 (T): 10.087 0.513 -2.378 -1.177 -3.234 0.154 RESID 7 (L): 1.259 -0.144 ----- -3.002 -3.388 0.016 RESID 8 (I): -1.224 0.565 ----- -4.324 -0.848 0.666 RESID 9 (L): -1.494 0.775 ----- -4.097 1.121 0.593 RESID 10 (Y): -10.282 0.591 ----- -3.776 -4.036 -1.127 RESID 11 (Y): -0.679 -0.164 ----- -1.929 4.009 -1.665 RESID 14 (S): ----- ----- ----- -3.217 -2.017 ----- RESID 15 (G): -3.991 ----- ----- -2.426 ----- -1.147 RESID 17 (T): ----- 0.090 ----- 0.797 -2.953 ----- RESID 18 (K): ----- -1.036 -4.640 -1.896 -2.304 ----- RESID 19 (K): -3.117 -0.107 -1.433 -2.486 -2.427 0.056 RESID 20 (M): 1.368 0.110 -5.159 -4.410 -4.229 -0.849 RESID 21 (A): 1.362 -0.851 -3.440 -3.224 -1.906 -0.260 RESID 22 (E): -1.433 -0.493 -2.590 -2.253 -2.893 0.283 RESID 23 (K): 2.534 -0.213 -1.823 -2.759 -2.756 -0.124 RESID 24 (I): 3.220 -0.192 -2.229 -2.150 -2.869 0.749 RESID 25 (N): 1.546 -0.054 -3.524 -4.066 -0.478 0.398 RESID 26 (S): -3.321 -0.111 -3.524 -2.964 -2.209 -0.302 RESID 27 (E): 2.438 -0.146 -2.966 -2.769 -3.126 -0.273 RESID 28 (I): 0.117 0.025 -2.538 -2.216 -4.508 0.108 RESID 29 (K): 7.936 -0.404 -1.801 -0.207 -3.695 -0.040 RESID 30 (D): -2.372 0.062 -2.042 -1.481 -3.527 0.135 RESID 31 (S): 0.830 0.018 -2.737 -1.477 -3.823 0.002 RESID 32 (E): -1.662 -0.003 -3.565 -3.553 -3.348 -0.780 RESID 33 (L): 7.734 -0.181 -2.260 -1.483 -2.014 0.361 RESID 34 (K): 6.892 -0.169 -4.982 -2.350 -3.341 0.336 RESID 35 (E): 1.043 -1.880 -3.165 -2.528 -1.649 -0.285 RESID 36 (V): 5.053 -0.485 -4.706 -1.585 -3.687 0.449 RESID 37 (K): 2.136 0.314 ----- -3.124 -1.404 -1.124 RESID 38 (V): -3.010 -0.143 -1.793 -3.288 -2.445 0.057 RESID 39 (S): -2.371 -0.477 -1.102 -1.906 -4.274 0.073 RESID 40 (E): 3.465 -0.253 -3.208 -1.577 -3.047 0.486 RESID 41 (G): -1.505 ----- ----- -3.902 ----- -0.079 RESID 44 (D): 2.944 ----- ----- ----- 1.717 -0.524 RESID 45 (A): ----- 0.204 ----- -2.903 -1.479 ----- RESID 47 (M): ----- ----- ----- -0.376 -7.224 ----- RESID 48 (Y): 0.450 -0.206 -3.468 -2.158 -2.310 -0.299 RESID 49 (K): -6.306 ----- ----- ----- ----- -0.446 RESID 50 (T): 0.602 ----- ----- ----- -3.022 -0.398 RESID 51 (S): 4.974 -1.116 -2.232 -2.747 -5.520 0.222 RESID 54 (A): 1.744 -0.523 ----- -1.558 -3.426 0.107 RESID 55 (L): -4.066 -0.470 ----- -0.600 -1.344 -0.523 RESID 58 (I): ----- -0.523 ----- 0.233 -3.098 ----- RESID 59 (Q): -3.930 -0.131 ----- -1.745 -1.897 0.021 RESID 60 (G): -5.921 ----- ----- -2.057 ----- -0.940 RESID 61 (N): -3.018 -0.181 ----- -1.440 -1.440 -0.094 RESID 64 (F): 0.114 -0.706 ----- -1.649 -3.580 0.973 RESID 65 (P): ----- -0.271 -2.230 -3.055 -2.823 ----- RESID 66 (E): 1.292 -0.432 -2.495 -0.990 -3.643 -0.013 RESID 67 (I): 1.678 0.210 -2.526 -2.547 -2.688 0.013 RESID 68 (Q): 2.023 -0.198 -2.264 -2.738 -5.870 0.363 RESID 69 (L): 9.101 -0.280 -2.454 -2.334 -1.437 -0.100 RESID 70 (D): 3.283 -0.220 ----- -3.037 -3.769 -0.395 RESID 71 (N): -0.861 -0.362 -2.707 -1.821 -2.480 -0.151 RESID 72 (I): 0.434 -0.340 -3.260 -3.427 -1.518 0.068 RESID 73 (D): 1.234 0.051 -1.410 -4.752 -4.698 -0.074 RESID 74 (Y): -0.011 -0.558 -2.258 3.602 -2.933 -0.299 RESID 75 (N): -8.904 0.094 -3.914 -2.343 -3.316 -0.073 RESID 76 (N): 0.640 -0.005 -2.081 -1.809 -1.318 -0.645 RESID 77 (Y): -0.239 -0.295 -2.485 -1.544 -3.929 0.308 RESID 78 (D): 0.815 -0.019 -2.767 -2.069 -2.707 0.599 RESID 79 (L): 3.135 -0.153 -4.394 -2.712 -3.629 -0.521 RESID 80 (I): 3.595 0.429 -2.690 -2.847 -2.572 -0.431 RESID 81 (L): -0.759 -0.125 -2.604 -3.558 -3.369 0.386 RESID 82 (I): 1.038 -0.101 -1.778 -2.741 -4.005 0.770 RESID 83 (G): 9.833 ----- ----- -1.473 ----- 2.038 RESID 84 (S): 1.711 0.249 ----- -3.421 -0.937 -0.131 RESID 85 (P): ----- 0.500 -2.272 -3.382 -1.467 ----- RESID 86 (V): -0.563 -0.112 -1.069 -2.844 -5.126 0.014 RESID 87 (W): 2.956 0.160 -1.605 -6.466 -4.142 1.031 RESID 88 (S): 6.170 -0.674 -2.644 -2.108 -4.137 1.527 RESID 89 (G): -7.832 ----- ----- -2.830 ----- -1.124 RESID 90 (Y): 3.168 -0.667 ----- -0.806 -1.276 0.697 RESID 91 (P): ----- 0.491 -4.899 -4.576 -6.163 ----- RESID 92 (A): -0.494 -1.375 0.725 -1.521 -6.198 -0.403 RESID 93 (T): 1.905 -0.287 ----- 8.370 -3.850 -1.739 RESID 94 (P): ----- -0.583 ----- -1.319 -2.428 ----- RESID 95 (I): -8.424 -0.655 -0.979 -1.864 -3.215 -0.204 RESID 96 (K): 1.434 -1.506 -3.101 0.314 -4.994 -0.815 RESID 97 (T): -4.111 -0.545 -3.934 -3.455 -3.092 -1.658 RESID 98 (L): -1.093 -0.458 -4.119 -2.353 -1.045 -0.312 RESID 99 (L): 0.653 -0.328 -2.075 -2.424 -2.410 0.153 RESID 100 (D): 0.697 -0.376 -1.569 -1.842 -3.504 -0.040 RESID 101 (Q): 0.103 -0.170 -2.614 -2.488 -3.682 -0.318 RESID 102 (M): 1.388 -1.255 -3.910 -2.771 -1.661 -0.000 RESID 103 (K): -2.881 -0.328 -2.787 -1.700 -1.621 -1.426 RESID 104 (N): -1.756 -0.056 -1.949 -2.763 -4.705 0.739 RESID 105 (Y): 1.720 0.064 -1.093 -4.173 -3.033 0.220 RESID 106 (R): 10.432 -0.272 ----- -2.759 -4.038 -0.035 RESID 107 (G): ----- ----- ----- -2.157 ----- ----- RESID 108 (E): -5.227 -0.023 ----- -2.069 -1.988 -0.873 RESID 109 (V): -2.015 0.317 ----- -3.974 -0.621 0.009 RESID 110 (A): -0.604 -0.425 ----- -2.529 -4.183 -0.160 RESID 111 (S): -2.346 0.121 ----- -4.884 -3.660 -0.220 RESID 112 (F): 7.669 0.992 ----- -5.360 -0.777 -0.228 RESID 113 (F): -5.787 0.638 -2.454 -4.378 -1.165 -0.531 RESID 114 (T): -8.188 0.377 -2.710 -4.818 0.432 -0.827 RESID 115 (S): -2.809 -0.025 -2.643 -3.386 -2.995 0.189 RESID 116 (A): 1.985 -0.240 -1.741 -1.759 -0.687 0.129 RESID 117 (G): -1.878 ----- -3.979 -2.799 ----- 0.610 RESID 118 (T): -3.416 0.029 -3.200 -5.465 -1.568 -0.249 RESID 119 (N): 1.972 -0.194 -2.393 -2.872 -3.834 0.393 RESID 120 (H): ----- 0.448 -2.750 -4.447 -1.694 ----- RESID 121 (K): 0.687 0.207 -1.718 -1.527 -1.604 0.103 RESID 122 (A): -0.983 -0.147 -3.699 -2.709 -2.187 0.266 RESID 123 (Y): -0.445 -0.372 ----- -1.471 -2.881 -0.684 RESID 124 (V): -0.336 -0.352 -2.426 -2.506 -1.976 0.211 RESID 125 (S): -0.651 -0.111 -1.668 -2.682 -3.418 -0.023 RESID 126 (H): -1.558 0.195 -3.732 -3.226 -2.386 0.377 RESID 127 (F): -0.191 -0.758 -3.284 0.264 -2.942 1.155 RESID 128 (N): -2.611 -0.027 -2.116 -2.627 -2.169 -0.629 RESID 129 (E): 0.760 -0.095 -2.129 -2.264 -2.654 0.048 RESID 130 (W): 2.373 -0.173 -1.752 -1.356 -1.339 -0.150 RESID 131 (A): 0.337 -0.360 -3.355 -2.760 -3.160 0.798 RESID 132 (D): -2.969 -0.128 -2.228 -0.797 -0.283 -0.901 RESID 133 (G): 3.691 ----- -1.877 -2.855 ----- 0.680 RESID 134 (L): -2.520 -0.202 -1.918 -2.759 -2.737 0.452 RESID 135 (N): -2.131 0.037 -3.662 -4.354 -5.115 -0.020 RESID 136 (V): 0.259 -0.262 -1.081 -3.062 -4.357 -0.602 RESID 137 (I): 0.897 -0.249 -1.357 -1.719 -2.775 0.253 RESID 138 (G): 0.501 ----- ----- -1.935 ----- -0.765 RESID 139 (V): -0.103 0.617 -2.658 -3.152 0.097 -0.383 RESID 140 (A): -3.603 -0.320 -3.930 -1.182 -1.135 0.578 RESID 141 (R): 1.494 -1.167 -2.273 -2.312 -3.207 -0.443 RESID 142 (D): 5.404 -0.490 -6.130 -2.402 -3.378 0.942 RESID 143 (D): 0.765 -0.294 -1.794 -4.717 -4.715 -0.248 RESID 144 (S): -1.226 -0.388 -2.346 -1.354 -1.994 -0.485 RESID 145 (E): 1.096 0.161 -4.241 -3.567 -2.548 -0.066 RESID 146 (V): -1.381 -0.567 -1.546 -2.535 -1.939 -0.604 RESID 147 (D): 3.177 -0.272 -2.199 -1.879 -3.564 0.157 RESID 148 (K): 3.578 -0.452 -2.652 -1.020 -3.475 -0.666 RESID 149 (W): -2.902 -0.220 -1.528 -2.340 0.243 0.722 RESID 150 (S): -0.982 -0.459 -3.886 -1.469 -2.243 -0.155 DATA CS_STAT_INFO N RMS: 3.766 ppm Count: 124 Average Difference: -0.263 +/- 3.772 ppm DATA CS_STAT_INFO HA RMS: 0.484 ppm Count: 123 Average Difference: 0.204 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 2.828 ppm Count: 98 Average Difference: 2.605 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 2.870 ppm Count: 134 Average Difference: 2.374 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 3.183 ppm Count: 127 Average Difference: 2.740 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 124 Average Difference: 0.057 +/- 0.628 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.015 -0.599 RESID 2 (M): CA 52.847 52.847 55.117 -2.270 RESID 2 (M): CB 30.672 30.672 33.678 -3.006 RESID 3 (A): N 125.563 125.563 124.248 1.315 RESID 3 (A): HA 4.372 4.372 4.603 -0.231 RESID 3 (A): C 174.728 174.728 176.337 -1.609 RESID 3 (A): CA 49.348 49.348 52.082 -2.734 RESID 3 (A): CB 16.935 16.935 20.920 -3.985 RESID 3 (A): H 8.342 8.342 7.997 0.345 RESID 4 (K): N 121.767 121.767 126.338 -4.571 RESID 4 (K): HA 4.230 4.230 4.305 -0.075 RESID 4 (K): C 174.577 174.577 175.886 -1.309 RESID 4 (K): CA 53.989 53.989 56.061 -2.072 RESID 4 (K): CB 31.555 31.555 31.829 -0.274 RESID 4 (K): H 8.500 8.500 8.497 0.003 RESID 5 (K): N 129.654 129.654 123.121 6.533 RESID 5 (K): HA 4.526 4.526 4.603 -0.077 RESID 5 (K): C 174.731 174.731 176.462 -1.731 RESID 5 (K): CA 54.746 54.746 55.959 -1.213 RESID 5 (K): CB 29.894 29.894 34.376 -4.482 RESID 5 (K): H 10.035 10.035 8.029 2.006 RESID 6 (T): N 126.212 126.212 115.185 11.027 RESID 6 (T): HA 5.654 5.654 5.450 0.204 RESID 6 (T): C 169.897 169.897 173.376 -3.479 RESID 6 (T): CA 60.647 60.647 61.908 -1.261 RESID 6 (T): CB 68.152 68.152 71.772 -3.620 RESID 6 (T): H 8.557 8.557 8.363 0.194 RESID 7 (L): N 130.776 130.776 125.693 5.083 RESID 7 (L): HA 4.619 4.619 5.065 -0.446 RESID 7 (L): CA 50.096 50.096 52.905 -2.809 RESID 7 (L): CB 41.043 41.043 46.414 -5.372 RESID 7 (L): H 8.610 8.610 8.404 0.206 RESID 8 (I): N 127.175 127.175 123.627 3.548 RESID 8 (I): HA 4.856 4.856 4.415 0.441 RESID 8 (I): CA 57.392 57.392 60.928 -3.536 RESID 8 (I): CB 36.864 36.864 39.663 -2.799 RESID 8 (I): H 9.263 9.263 7.989 1.274 RESID 9 (L): N 127.117 127.117 127.826 -0.709 RESID 9 (L): HA 5.696 5.696 5.306 0.390 RESID 9 (L): CA 49.952 49.952 53.427 -3.475 RESID 9 (L): CB 43.827 43.827 45.702 -1.875 RESID 9 (L): H 9.262 9.262 8.060 1.202 RESID 10 (Y): N 113.544 113.544 117.772 -4.228 RESID 10 (Y): HA 5.531 5.531 5.130 0.401 RESID 10 (Y): CA 52.829 52.829 55.703 -2.874 RESID 10 (Y): CB 38.615 38.615 41.295 -2.680 RESID 10 (Y): H 7.425 7.425 8.032 -0.607 RESID 11 (Y): N 121.235 121.235 122.785 -1.550 RESID 11 (Y): HA 4.810 4.810 4.856 -0.046 RESID 11 (Y): CA 53.889 53.889 58.083 -4.194 RESID 11 (Y): CB 40.467 40.467 39.966 0.501 RESID 11 (Y): H 7.781 7.781 8.129 -0.348 RESID 14 (S): CA 54.675 54.675 57.805 -3.130 RESID 14 (S): CB 61.621 61.621 62.968 -1.347 RESID 15 (G): N 110.420 110.420 114.550 -4.130 RESID 15 (G): CA 43.727 43.727 45.903 -2.176 RESID 15 (G): H 7.757 7.757 8.791 -1.034 RESID 17 (T): HA 4.122 4.122 4.404 -0.282 RESID 17 (T): CA 64.748 64.748 63.904 0.844 RESID 17 (T): CB 64.532 64.532 69.035 -4.503 RESID 18 (K): HA 2.918 2.918 3.236 -0.318 RESID 18 (K): C 173.812 173.812 177.702 -3.890 RESID 18 (K): CA 57.003 57.003 59.922 -2.919 RESID 18 (K): CB 29.768 29.768 32.042 -2.274 RESID 19 (K): N 116.699 116.699 118.944 -2.245 RESID 19 (K): HA 3.948 3.948 3.942 0.006 RESID 19 (K): C 177.221 177.221 178.802 -1.581 RESID 19 (K): CA 56.421 56.421 59.253 -2.832 RESID 19 (K): CB 29.634 29.634 32.111 -2.477 RESID 19 (K): H 7.476 7.476 8.183 -0.707 RESID 20 (M): N 118.946 118.946 113.581 5.365 RESID 20 (M): HA 4.474 4.474 4.148 0.326 RESID 20 (M): C 173.826 173.826 176.045 -2.219 RESID 20 (M): CA 52.285 52.285 54.404 -2.119 RESID 20 (M): CB 26.921 26.921 30.163 -3.242 RESID 20 (M): H 7.457 7.457 7.802 -0.345 RESID 21 (A): N 123.375 123.375 121.195 2.180 RESID 21 (A): HA 3.552 3.552 4.182 -0.630 RESID 21 (A): C 176.542 176.542 178.769 -2.227 RESID 21 (A): CA 52.651 52.651 53.366 -0.715 RESID 21 (A): CB 16.282 16.282 20.115 -3.833 RESID 21 (A): H 8.549 8.549 7.652 0.897 RESID 22 (E): N 116.906 116.906 119.191 -2.285 RESID 22 (E): HA 3.673 3.673 4.035 -0.362 RESID 22 (E): C 176.658 176.658 179.338 -2.680 RESID 22 (E): CA 56.605 56.605 59.045 -2.440 RESID 22 (E): CB 26.649 26.649 29.470 -2.821 RESID 22 (E): H 8.085 8.085 7.992 0.093 RESID 23 (K): N 123.301 123.301 119.970 3.331 RESID 23 (K): HA 3.820 3.820 3.989 -0.169 RESID 23 (K): C 177.363 177.363 179.226 -1.863 RESID 23 (K): CA 56.971 56.971 59.366 -2.395 RESID 23 (K): CB 29.531 29.531 32.190 -2.659 RESID 23 (K): H 7.703 7.703 8.290 -0.587 RESID 24 (I): N 121.894 121.894 118.632 3.262 RESID 24 (I): HA 3.296 3.296 3.687 -0.391 RESID 24 (I): C 174.944 174.944 178.038 -3.094 RESID 24 (I): CA 63.233 63.233 64.899 -1.666 RESID 24 (I): CB 34.744 34.744 37.591 -2.847 RESID 24 (I): H 8.458 8.458 8.019 0.439 RESID 25 (N): N 118.580 118.580 118.184 0.396 RESID 25 (N): HA 4.234 4.234 4.358 -0.124 RESID 25 (N): C 173.567 173.567 176.672 -3.105 RESID 25 (N): CA 52.324 52.324 56.206 -3.882 RESID 25 (N): CB 38.183 38.183 38.548 -0.365 RESID 25 (N): H 8.273 8.273 7.907 0.366 RESID 26 (S): N 112.132 112.132 112.416 -0.284 RESID 26 (S): HA 4.148 4.148 4.385 -0.237 RESID 26 (S): C 172.083 172.083 174.977 -2.894 RESID 26 (S): CA 57.865 57.865 60.061 -2.196 RESID 26 (S): CB 60.816 60.816 63.293 -2.477 RESID 26 (S): H 7.444 7.444 7.771 -0.327 RESID 27 (E): N 120.080 120.080 118.514 1.566 RESID 27 (E): HA 4.100 4.100 4.474 -0.374 RESID 27 (E): C 173.647 173.647 176.775 -3.128 RESID 27 (E): CA 54.202 54.202 56.789 -2.587 RESID 27 (E): CB 26.884 26.884 31.528 -4.644 RESID 27 (E): H 7.453 7.453 7.822 -0.369 RESID 28 (I): N 118.759 118.759 120.436 -1.677 RESID 28 (I): HA 4.204 4.204 4.256 -0.052 RESID 28 (I): C 172.474 172.474 175.694 -3.220 RESID 28 (I): CA 57.747 57.747 60.922 -3.175 RESID 28 (I): CB 35.798 35.798 39.455 -3.657 RESID 28 (I): H 7.258 7.258 7.502 -0.244 RESID 29 (K): N 130.618 130.618 126.239 4.379 RESID 29 (K): HA 4.005 4.005 4.371 -0.366 RESID 29 (K): C 174.375 174.375 176.794 -2.419 RESID 29 (K): CA 55.659 55.659 56.543 -0.884 RESID 29 (K): CB 29.560 29.560 33.025 -3.465 RESID 29 (K): H 8.588 8.588 8.854 -0.266 RESID 30 (D): N 119.366 119.366 119.570 -0.204 RESID 30 (D): HA 4.402 4.402 4.356 0.046 RESID 30 (D): C 172.580 172.580 176.071 -3.491 RESID 30 (D): CA 53.624 53.624 55.518 -1.894 RESID 30 (D): CB 36.828 36.828 40.742 -3.914 RESID 30 (D): H 8.940 8.940 8.801 0.139 RESID 31 (S): N 114.035 114.035 114.226 -0.191 RESID 31 (S): HA 4.781 4.781 4.863 -0.082 RESID 31 (S): C 171.136 171.136 174.770 -3.634 RESID 31 (S): CA 55.638 55.638 59.617 -3.979 RESID 31 (S): CB 62.388 62.388 64.362 -1.974 RESID 31 (S): H 8.030 8.030 7.899 0.131 RESID 32 (E): N 121.406 121.406 119.926 1.480 RESID 32 (E): HA 4.735 4.735 4.713 0.022 RESID 32 (E): C 171.205 171.205 174.666 -3.461 RESID 32 (E): CA 52.069 52.069 55.087 -3.018 RESID 32 (E): CB 30.890 30.890 34.127 -3.237 RESID 32 (E): H 8.188 8.188 8.370 -0.182 RESID 33 (L): N 126.143 126.143 118.857 7.286 RESID 33 (L): HA 5.285 5.285 5.389 -0.104 RESID 33 (L): C 173.401 173.401 175.647 -2.246 RESID 33 (L): CA 51.334 51.334 53.400 -2.066 RESID 33 (L): CB 43.623 43.623 44.822 -1.199 RESID 33 (L): H 8.627 8.627 8.516 0.111 RESID 34 (K): N 127.122 127.122 120.546 6.576 RESID 34 (K): HA 4.599 4.599 4.720 -0.121 RESID 34 (K): C 169.644 169.644 174.599 -4.955 RESID 34 (K): CA 52.353 52.353 54.553 -2.200 RESID 34 (K): CB 34.172 34.172 37.384 -3.212 RESID 34 (K): H 9.399 9.399 9.110 0.289 RESID 35 (E): N 122.766 122.766 119.591 3.175 RESID 35 (E): HA 3.358 3.358 4.376 -1.018 RESID 35 (E): C 172.875 172.875 175.528 -2.653 RESID 35 (E): CA 52.640 52.640 54.624 -1.984 RESID 35 (E): CB 29.268 29.268 31.868 -2.600 RESID 35 (E): H 8.166 8.166 8.407 -0.241 RESID 36 (V): N 126.674 126.674 117.181 9.493 RESID 36 (V): HA 3.861 3.861 4.589 -0.728 RESID 36 (V): C 171.451 171.451 174.688 -3.237 RESID 36 (V): CA 59.537 59.537 60.219 -0.682 RESID 36 (V): CB 29.689 29.689 34.285 -4.596 RESID 36 (V): H 8.632 8.632 7.583 1.049 RESID 37 (K): N 126.181 126.181 120.112 6.069 RESID 37 (K): HA 4.939 4.939 3.924 1.015 RESID 37 (K): CA 52.179 52.179 53.539 -1.360 RESID 37 (K): CB 32.898 32.898 36.712 -3.814 RESID 37 (K): H 7.867 7.867 8.645 -0.778 RESID 38 (V): N 113.540 113.540 116.552 -3.012 RESID 38 (V): HA 4.686 4.686 4.165 0.521 RESID 38 (V): C 173.633 173.633 175.814 -2.181 RESID 38 (V): CA 57.284 57.284 61.554 -4.270 RESID 38 (V): CB 31.964 31.964 32.384 -0.420 RESID 38 (V): H 8.389 8.389 8.000 0.389 RESID 39 (S): N 118.860 118.860 116.713 2.147 RESID 39 (S): HA 4.194 4.194 4.591 -0.397 RESID 39 (S): C 173.059 173.059 173.701 -0.642 RESID 39 (S): CA 56.227 56.227 56.981 -0.754 RESID 39 (S): CB 60.771 60.771 64.170 -3.399 RESID 39 (S): H 8.668 8.668 8.341 0.327 RESID 40 (E): N 125.769 125.769 120.978 4.791 RESID 40 (E): HA 4.157 4.157 4.522 -0.365 RESID 40 (E): C 174.484 174.484 175.280 -0.796 RESID 40 (E): CA 55.550 55.550 55.609 -0.059 RESID 40 (E): CB 27.054 27.054 30.206 -3.152 RESID 40 (E): H 8.878 8.878 8.606 0.272 RESID 41 (G): N 112.165 112.165 108.836 3.329 RESID 41 (G): CA 42.707 42.707 44.189 -1.482 RESID 41 (G): H 8.743 8.743 7.887 0.856 RESID 44 (D): N 122.324 122.324 121.551 0.773 RESID 44 (D): CB 42.156 42.156 41.532 0.624 RESID 44 (D): H 7.918 7.918 8.570 -0.652 RESID 45 (A): HA 4.062 4.062 4.082 -0.020 RESID 45 (A): CA 51.410 51.410 52.663 -1.253 RESID 45 (A): CB 16.376 16.376 18.147 -1.771 RESID 47 (M): CA 54.118 54.118 55.871 -1.753 RESID 47 (M): CB 27.527 27.527 30.989 -3.462 RESID 48 (Y): N 120.075 120.075 113.129 6.946 RESID 48 (Y): HA 4.154 4.154 4.256 -0.102 RESID 48 (Y): C 172.217 172.217 174.211 -1.994 RESID 48 (Y): CA 57.377 57.377 58.743 -1.366 RESID 48 (Y): CB 34.496 34.496 37.512 -3.016 RESID 48 (Y): H 7.810 7.810 7.657 0.153 RESID 49 (K): N 118.369 118.369 122.477 -4.108 RESID 49 (K): H 8.116 8.116 8.441 -0.325 RESID 50 (T): N 116.979 116.979 115.592 1.387 RESID 50 (T): CB 66.373 66.373 69.898 -3.525 RESID 50 (T): H 7.741 7.741 9.254 -1.513 RESID 51 (S): N 116.155 116.155 117.271 -1.116 RESID 51 (S): HA 3.771 3.771 4.592 -0.821 RESID 51 (S): C 170.563 170.563 173.430 -2.867 RESID 51 (S): CA 54.840 54.840 58.721 -3.881 RESID 51 (S): CB 60.318 60.318 63.397 -3.079 RESID 51 (S): H 7.853 7.853 8.110 -0.257 RESID 54 (A): N 123.234 123.234 131.150 -7.916 RESID 54 (A): HA 4.248 4.248 4.181 0.067 RESID 54 (A): CA 51.268 51.268 52.653 -1.385 RESID 54 (A): CB 16.434 16.434 18.101 -1.667 RESID 54 (A): H 8.207 8.207 8.974 -0.767 RESID 55 (L): N 118.603 118.603 117.419 1.184 RESID 55 (L): HA 3.940 3.940 3.962 -0.022 RESID 55 (L): CA 54.711 54.711 55.634 -0.923 RESID 55 (L): CB 38.913 38.913 40.330 -1.417 RESID 55 (L): H 7.960 7.960 8.888 -0.928 RESID 58 (I): HA 3.676 3.676 4.079 -0.403 RESID 58 (I): CA 61.494 61.494 62.149 -0.655 RESID 58 (I): CB 36.054 36.054 38.706 -2.652 RESID 59 (Q): N 117.579 117.579 119.743 -2.164 RESID 59 (Q): HA 4.133 4.133 4.295 -0.162 RESID 59 (Q): CA 54.009 54.009 56.293 -2.284 RESID 59 (Q): CB 26.651 26.651 28.711 -2.060 RESID 59 (Q): H 8.268 8.268 8.272 -0.004 RESID 60 (G): N 107.308 107.308 115.939 -8.631 RESID 60 (G): CA 42.979 42.979 45.910 -2.931 RESID 60 (G): H 7.780 7.780 9.026 -1.246 RESID 61 (N): N 117.747 117.747 121.416 -3.669 RESID 61 (N): HA 4.534 4.534 4.940 -0.406 RESID 61 (N): CA 51.235 51.235 53.331 -2.095 RESID 61 (N): CB 36.424 36.424 39.543 -3.119 RESID 61 (N): H 8.108 8.108 8.145 -0.037 RESID 64 (F): N 120.102 120.102 114.827 5.275 RESID 64 (F): HA 4.379 4.379 4.814 -0.435 RESID 64 (F): CA 51.748 51.748 55.971 -4.223 RESID 64 (F): CB 35.275 35.275 38.837 -3.562 RESID 64 (F): H 8.300 8.300 7.516 0.784 RESID 65 (P): HA 4.335 4.335 4.554 -0.219 RESID 65 (P): C 173.870 173.870 176.333 -2.463 RESID 65 (P): CA 60.017 60.017 62.695 -2.678 RESID 65 (P): CB 29.635 29.635 32.915 -3.280 RESID 66 (E): N 121.258 121.258 118.519 2.739 RESID 66 (E): HA 4.234 4.234 4.344 -0.110 RESID 66 (E): C 173.981 173.981 176.846 -2.865 RESID 66 (E): CA 53.787 53.787 56.089 -2.302 RESID 66 (E): CB 27.775 27.775 30.974 -3.199 RESID 66 (E): H 8.316 8.316 8.530 -0.214 RESID 67 (I): N 114.290 114.290 113.450 0.840 RESID 67 (I): HA 5.129 5.129 4.668 0.461 RESID 67 (I): C 172.700 172.700 174.879 -2.179 RESID 67 (I): CA 56.439 56.439 59.189 -2.750 RESID 67 (I): CB 39.159 39.159 40.969 -1.810 RESID 67 (I): H 8.366 8.366 8.029 0.337 RESID 68 (Q): N 121.422 121.422 118.618 2.804 RESID 68 (Q): HA 4.501 4.501 4.782 -0.281 RESID 68 (Q): C 171.675 171.675 173.962 -2.287 RESID 68 (Q): CA 52.273 52.273 54.512 -2.239 RESID 68 (Q): CB 27.143 27.143 32.885 -5.742 RESID 68 (Q): H 8.737 8.737 8.477 0.260 RESID 69 (L): N 125.311 125.311 117.850 7.461 RESID 69 (L): HA 4.506 4.506 4.778 -0.272 RESID 69 (L): C 172.634 172.634 175.154 -2.520 RESID 69 (L): CA 51.759 51.759 53.735 -1.976 RESID 69 (L): CB 42.404 42.404 43.644 -1.240 RESID 69 (L): H 8.051 8.051 8.048 0.003 RESID 70 (D): N 122.763 122.763 119.145 3.618 RESID 70 (D): HA 4.423 4.423 4.686 -0.263 RESID 70 (D): CA 51.610 51.610 53.764 -2.154 RESID 70 (D): CB 38.717 38.717 42.588 -3.871 RESID 70 (D): H 8.313 8.313 8.528 -0.215 RESID 71 (N): N 117.413 117.413 118.342 -0.929 RESID 71 (N): HA 4.337 4.337 4.594 -0.257 RESID 71 (N): C 171.770 171.770 174.808 -3.038 RESID 71 (N): CA 51.491 51.491 53.594 -2.103 RESID 71 (N): CB 35.326 35.326 37.403 -2.077 RESID 71 (N): H 8.407 8.407 8.500 -0.093 RESID 72 (I): N 123.752 123.752 123.620 0.132 RESID 72 (I): HA 3.940 3.940 4.185 -0.245 RESID 72 (I): C 171.621 171.621 175.081 -3.460 RESID 72 (I): CA 57.332 57.332 60.545 -3.213 RESID 72 (I): CB 38.489 38.489 39.330 -0.841 RESID 72 (I): H 7.639 7.639 7.824 -0.185 RESID 73 (D): N 125.252 125.252 120.756 4.496 RESID 73 (D): HA 4.625 4.625 4.711 -0.086 RESID 73 (D): C 174.034 174.034 175.896 -1.862 RESID 73 (D): CA 49.203 49.203 53.110 -3.907 RESID 73 (D): CB 37.024 37.024 42.297 -5.273 RESID 73 (D): H 8.394 8.394 8.307 0.087 RESID 74 (Y): N 123.108 123.108 122.838 0.270 RESID 74 (Y): HA 3.878 3.878 4.343 -0.465 RESID 74 (Y): C 173.637 173.637 177.581 -3.944 RESID 74 (Y): CA 59.474 59.474 61.314 -1.840 RESID 74 (Y): CB 34.722 34.722 38.231 -3.509 RESID 74 (Y): H 7.392 7.392 8.209 -0.817 RESID 75 (N): N 109.422 109.422 115.576 -6.154 RESID 75 (N): HA 4.926 4.926 4.738 0.188 RESID 75 (N): C 172.574 172.574 176.534 -3.960 RESID 75 (N): CA 52.761 52.761 55.772 -3.011 RESID 75 (N): CB 35.617 35.617 38.057 -2.440 RESID 75 (N): H 8.058 8.058 8.986 -0.928 RESID 76 (N): N 117.422 117.422 116.459 0.963 RESID 76 (N): HA 4.455 4.455 4.586 -0.131 RESID 76 (N): C 171.132 171.132 174.892 -3.760 RESID 76 (N): CA 51.167 51.167 53.936 -2.769 RESID 76 (N): CB 35.728 35.728 38.377 -2.649 RESID 76 (N): H 7.768 7.768 8.288 -0.520 RESID 77 (Y): N 116.873 116.873 117.444 -0.571 RESID 77 (Y): HA 4.363 4.363 4.465 -0.102 RESID 77 (Y): C 172.175 172.175 175.234 -3.059 RESID 77 (Y): CA 55.364 55.364 59.325 -3.961 RESID 77 (Y): CB 37.165 37.165 40.530 -3.365 RESID 77 (Y): H 7.825 7.825 7.777 0.048 RESID 78 (D): N 121.271 121.271 117.799 3.472 RESID 78 (D): HA 4.805 4.805 5.046 -0.241 RESID 78 (D): C 172.641 172.641 175.583 -2.942 RESID 78 (D): CA 53.255 53.255 53.767 -0.513 RESID 78 (D): CB 41.075 41.075 44.523 -3.448 RESID 78 (D): H 9.058 9.058 8.757 0.301 RESID 79 (L): N 122.985 122.985 119.307 3.678 RESID 79 (L): HA 5.114 5.114 5.246 -0.132 RESID 79 (L): C 170.721 170.721 174.665 -3.944 RESID 79 (L): CA 51.316 51.316 54.426 -3.110 RESID 79 (L): CB 42.342 42.342 47.217 -4.875 RESID 79 (L): H 7.893 7.893 8.262 -0.369 RESID 80 (I): N 126.364 126.364 120.491 5.873 RESID 80 (I): HA 5.089 5.089 4.742 0.347 RESID 80 (I): C 171.580 171.580 173.953 -2.373 RESID 80 (I): CA 57.417 57.417 60.193 -2.776 RESID 80 (I): CB 38.136 38.136 42.271 -4.135 RESID 80 (I): H 8.717 8.717 8.835 -0.118 RESID 81 (L): N 126.199 126.199 124.932 1.267 RESID 81 (L): HA 5.135 5.135 5.245 -0.110 RESID 81 (L): C 172.979 172.979 175.950 -2.971 RESID 81 (L): CA 49.633 49.633 52.689 -3.056 RESID 81 (L): CB 42.159 42.159 45.661 -3.502 RESID 81 (L): H 9.230 9.230 8.934 0.296 RESID 82 (I): N 120.505 120.505 119.418 1.087 RESID 82 (I): HA 4.916 4.916 4.602 0.314 RESID 82 (I): C 173.011 173.011 173.919 -0.908 RESID 82 (I): CA 56.828 56.828 60.409 -3.581 RESID 82 (I): CB 38.068 38.068 42.175 -4.107 RESID 82 (I): H 8.796 8.796 7.984 0.812 RESID 83 (G): N 120.857 120.857 112.131 8.726 RESID 83 (G): CA 40.803 40.803 43.030 -2.227 RESID 83 (G): H 9.525 9.525 8.029 1.496 RESID 84 (S): N 116.007 116.007 116.072 -0.065 RESID 84 (S): HA 5.476 5.476 5.062 0.414 RESID 84 (S): CA 51.937 51.937 55.926 -3.989 RESID 84 (S): CB 64.533 64.533 65.860 -1.327 RESID 84 (S): H 7.617 7.617 7.708 -0.091 RESID 85 (P): HA 5.201 5.201 4.250 0.951 RESID 85 (P): C 173.574 173.574 174.559 -0.985 RESID 85 (P): CA 59.488 59.488 62.287 -2.799 RESID 85 (P): CB 31.140 31.140 32.092 -0.952 RESID 86 (V): N 117.603 117.603 117.024 0.579 RESID 86 (V): HA 4.373 4.373 4.186 0.187 RESID 86 (V): C 172.777 172.777 173.378 -0.601 RESID 86 (V): CA 59.603 59.603 61.007 -1.404 RESID 86 (V): CB 29.573 29.573 34.413 -4.840 RESID 86 (V): H 8.194 8.194 7.183 1.011 RESID 87 (W): N 131.187 131.187 125.676 5.511 RESID 87 (W): HA 5.198 5.198 4.956 0.242 RESID 87 (W): C 173.295 173.295 175.168 -1.873 RESID 87 (W): CA 50.784 50.784 57.410 -6.626 RESID 87 (W): CB 27.746 27.746 31.205 -3.459 RESID 87 (W): H 9.637 9.637 8.475 1.162 RESID 88 (S): N 119.829 119.829 112.198 7.631 RESID 88 (S): HA 3.986 3.986 4.839 -0.853 RESID 88 (S): C 172.375 172.375 175.425 -3.050 RESID 88 (S): CA 55.932 55.932 58.347 -2.415 RESID 88 (S): CB 59.178 59.178 64.759 -5.581 RESID 88 (S): H 9.272 9.272 7.904 1.368 RESID 89 (G): N 101.498 101.498 108.854 -7.356 RESID 89 (G): CA 42.671 42.671 45.225 -2.554 RESID 89 (G): H 7.463 7.463 8.499 -1.036 RESID 90 (Y): N 121.064 121.064 117.434 3.630 RESID 90 (Y): HA 4.216 4.216 4.847 -0.631 RESID 90 (Y): CA 54.090 54.090 54.698 -0.608 RESID 90 (Y): CB 37.195 37.195 37.878 -0.683 RESID 90 (Y): H 8.064 8.064 7.476 0.588 RESID 91 (P): HA 4.932 4.932 4.461 0.471 RESID 91 (P): C 171.019 171.019 175.761 -4.742 RESID 91 (P): CA 58.994 58.994 64.160 -5.166 RESID 91 (P): CB 26.493 26.493 32.392 -5.899 RESID 92 (A): N 119.893 119.893 119.979 -0.086 RESID 92 (A): HA 3.451 3.451 4.838 -1.387 RESID 92 (A): C 176.477 176.477 175.714 0.763 RESID 92 (A): CA 49.567 49.567 51.470 -1.903 RESID 92 (A): CB 15.801 15.801 21.718 -5.917 RESID 92 (A): H 7.278 7.278 7.908 -0.630 RESID 93 (T): N 112.992 112.992 108.885 4.107 RESID 93 (T): HA 4.462 4.462 4.718 -0.256 RESID 93 (T): CA 66.871 66.871 59.375 7.496 RESID 93 (T): CB 64.362 64.362 68.888 -4.526 RESID 93 (T): H 6.861 6.861 8.317 -1.456 RESID 94 (P): HA 3.866 3.866 4.415 -0.549 RESID 94 (P): CA 63.021 63.021 63.434 -0.413 RESID 94 (P): CB 29.279 29.279 32.320 -3.041 RESID 95 (I): N 111.298 111.298 119.200 -7.902 RESID 95 (I): HA 3.623 3.623 4.373 -0.750 RESID 95 (I): C 174.264 174.264 175.483 -1.219 RESID 95 (I): CA 57.448 57.448 59.134 -1.686 RESID 95 (I): CB 31.929 31.929 36.239 -4.310 RESID 95 (I): H 7.974 7.974 7.926 0.048 RESID 96 (K): N 123.045 123.045 120.537 2.508 RESID 96 (K): HA 3.112 3.112 4.469 -1.357 RESID 96 (K): C 174.590 174.590 177.708 -3.118 RESID 96 (K): CA 57.145 57.145 56.981 0.164 RESID 96 (K): CB 28.845 28.845 33.214 -4.369 RESID 96 (K): H 6.958 6.958 7.561 -0.603 RESID 97 (T): N 113.412 113.412 116.485 -3.073 RESID 97 (T): HA 3.461 3.461 3.918 -0.457 RESID 97 (T): C 173.247 173.247 175.894 -2.647 RESID 97 (T): CA 62.809 62.809 66.088 -3.279 RESID 97 (T): CB 65.654 65.654 68.639 -2.985 RESID 97 (T): H 6.366 6.366 8.167 -1.801 RESID 98 (L): N 121.201 121.201 121.776 -0.575 RESID 98 (L): HA 3.634 3.634 4.049 -0.415 RESID 98 (L): C 174.590 174.590 179.079 -4.489 RESID 98 (L): CA 55.621 55.621 57.717 -2.096 RESID 98 (L): CB 39.895 39.895 40.758 -0.863 RESID 98 (L): H 7.554 7.554 7.895 -0.341 RESID 99 (L): N 118.677 118.677 120.152 -1.475 RESID 99 (L): HA 3.702 3.702 3.773 -0.071 RESID 99 (L): C 177.457 177.457 179.533 -2.076 RESID 99 (L): CA 55.179 55.179 57.829 -2.650 RESID 99 (L): CB 38.988 38.988 41.431 -2.443 RESID 99 (L): H 8.160 8.160 7.781 0.379 RESID 100 (D): N 118.914 118.914 116.041 2.873 RESID 100 (D): HA 4.229 4.229 4.481 -0.252 RESID 100 (D): C 176.585 176.585 177.442 -0.857 RESID 100 (D): CA 54.516 54.516 56.370 -1.854 RESID 100 (D): CB 37.579 37.579 40.366 -2.787 RESID 100 (D): H 7.872 7.872 7.966 -0.094 RESID 101 (Q): N 118.135 118.135 117.002 1.133 RESID 101 (Q): HA 4.160 4.160 4.353 -0.193 RESID 101 (Q): C 174.601 174.601 177.674 -3.073 RESID 101 (Q): CA 54.960 54.960 56.959 -2.000 RESID 101 (Q): CB 25.550 25.550 29.780 -4.230 RESID 101 (Q): H 7.673 7.673 7.991 -0.318 RESID 102 (M): N 118.420 118.420 120.145 -1.725 RESID 102 (M): HA 3.826 3.826 4.313 -0.487 RESID 102 (M): C 172.780 172.780 176.314 -3.534 RESID 102 (M): CA 53.428 53.428 56.176 -2.748 RESID 102 (M): CB 31.221 31.221 30.999 0.222 RESID 102 (M): H 7.462 7.462 7.647 -0.185 RESID 103 (K): N 116.066 116.066 120.123 -4.057 RESID 103 (K): HA 3.920 3.920 4.215 -0.295 RESID 103 (K): C 173.922 173.922 177.240 -3.318 RESID 103 (K): CA 56.282 56.282 58.167 -1.885 RESID 103 (K): CB 29.491 29.491 32.222 -2.731 RESID 103 (K): H 6.875 6.875 8.006 -1.131 RESID 104 (N): N 114.987 114.987 116.008 -1.021 RESID 104 (N): HA 4.741 4.741 4.920 -0.179 RESID 104 (N): C 172.587 172.587 174.153 -1.566 RESID 104 (N): CA 50.469 50.469 52.757 -2.288 RESID 104 (N): CB 35.822 35.822 40.198 -4.376 RESID 104 (N): H 8.517 8.517 8.163 0.354 RESID 105 (Y): N 122.755 122.755 123.312 -0.557 RESID 105 (Y): HA 4.575 4.575 4.489 0.086 RESID 105 (Y): C 174.260 174.260 174.904 -0.644 RESID 105 (Y): CA 55.493 55.493 59.229 -3.736 RESID 105 (Y): CB 36.064 36.064 39.261 -3.197 RESID 105 (Y): H 8.287 8.287 7.795 0.492 RESID 106 (R): N 128.905 128.905 125.769 3.136 RESID 106 (R): HA 4.273 4.273 4.315 -0.042 RESID 106 (R): CA 53.021 53.021 55.069 -2.048 RESID 106 (R): CB 28.130 28.130 32.057 -3.927 RESID 106 (R): H 8.841 8.841 8.248 0.593 RESID 107 (G): CA 42.497 42.497 44.792 -2.295 RESID 108 (E): N 116.989 116.989 118.631 -1.642 RESID 108 (E): HA 4.631 4.631 4.930 -0.299 RESID 108 (E): CA 53.676 53.676 54.988 -1.312 RESID 108 (E): CB 30.402 30.402 33.840 -3.438 RESID 108 (E): H 7.536 7.536 8.258 -0.722 RESID 109 (V): N 123.416 123.416 119.613 3.803 RESID 109 (V): HA 5.321 5.321 5.006 0.315 RESID 109 (V): CA 57.443 57.443 60.819 -3.376 RESID 109 (V): CB 32.661 32.661 35.813 -3.152 RESID 109 (V): H 8.955 8.955 8.764 0.191 RESID 110 (A): N 127.975 127.975 126.784 1.191 RESID 110 (A): HA 4.677 4.677 5.145 -0.468 RESID 110 (A): CA 47.441 47.441 49.799 -2.358 RESID 110 (A): CB 18.416 18.416 21.933 -3.517 RESID 110 (A): H 8.860 8.860 8.753 0.107 RESID 111 (S): N 110.482 110.482 112.739 -2.257 RESID 111 (S): HA 5.502 5.502 5.307 0.195 RESID 111 (S): CA 51.630 51.630 56.160 -4.530 RESID 111 (S): CB 62.267 62.267 65.396 -3.129 RESID 111 (S): H 7.484 7.484 7.905 -0.421 RESID 112 (F): N 125.082 125.082 118.965 6.117 RESID 112 (F): HA 6.448 6.448 5.879 0.569 RESID 112 (F): CA 50.434 50.434 55.053 -4.620 RESID 112 (F): CB 40.500 40.500 42.666 -2.166 RESID 112 (F): H 8.025 8.025 8.590 -0.565 RESID 113 (F): N 115.872 115.872 118.007 -2.135 RESID 113 (F): HA 5.924 5.924 5.073 0.851 RESID 113 (F): C 173.293 173.293 175.405 -2.112 RESID 113 (F): CA 50.468 50.468 55.480 -5.012 RESID 113 (F): CB 38.393 38.393 40.858 -2.465 RESID 113 (F): H 7.391 7.391 7.832 -0.441 RESID 114 (T): N 108.721 108.721 113.421 -4.700 RESID 114 (T): HA 4.933 4.933 4.235 0.698 RESID 114 (T): C 171.891 171.891 174.987 -3.096 RESID 114 (T): CA 56.815 56.815 62.396 -5.581 RESID 114 (T): CB 67.899 67.899 69.203 -1.304 RESID 114 (T): H 7.951 7.951 8.565 -0.614 RESID 115 (S): N 115.159 115.159 117.553 -2.394 RESID 115 (S): HA 4.608 4.608 4.502 0.106 RESID 115 (S): C 171.403 171.403 173.863 -2.460 RESID 115 (S): CA 55.570 55.570 58.461 -2.891 RESID 115 (S): CB 61.418 61.418 64.059 -2.641 RESID 115 (S): H 8.229 8.229 7.938 0.291 RESID 116 (A): N 127.211 127.211 123.051 4.160 RESID 116 (A): HA 4.456 4.456 4.442 0.014 RESID 116 (A): C 175.758 175.758 178.479 -2.721 RESID 116 (A): CA 49.816 49.816 52.047 -2.231 RESID 116 (A): CB 16.831 16.831 20.404 -3.573 RESID 116 (A): H 8.813 8.813 8.331 0.482 RESID 117 (G): N 108.099 108.099 110.543 -2.444 RESID 117 (G): C 171.805 171.805 175.139 -3.334 RESID 117 (G): CA 42.869 42.869 48.030 -5.161 RESID 117 (G): H 8.685 8.685 8.964 -0.279 RESID 118 (T): N 111.284 111.284 109.950 1.334 RESID 118 (T): HA 4.343 4.343 4.370 -0.027 RESID 118 (T): C 171.769 171.769 173.629 -1.860 RESID 118 (T): CA 58.933 58.933 61.574 -2.641 RESID 118 (T): CB 67.304 67.304 70.256 -2.952 RESID 118 (T): H 7.998 7.998 8.179 -0.181 RESID 119 (N): N 120.253 120.253 120.985 -0.732 RESID 119 (N): HA 4.703 4.703 4.938 -0.235 RESID 119 (N): C 172.353 172.353 174.051 -1.698 RESID 119 (N): CA 50.228 50.228 53.011 -2.783 RESID 119 (N): CB 35.376 35.376 39.631 -4.255 RESID 119 (N): H 8.381 8.381 7.748 0.633 RESID 120 (H): HA 4.086 4.086 4.228 -0.142 RESID 120 (H): C 173.395 173.395 176.418 -3.023 RESID 120 (H): CA 55.139 55.139 58.614 -3.475 RESID 120 (H): CB 28.422 28.422 30.680 -2.258 RESID 121 (K): N 119.527 119.527 118.650 0.877 RESID 121 (K): HA 3.780 3.780 3.566 0.214 RESID 121 (K): C 176.053 176.053 178.295 -2.242 RESID 121 (K): CA 56.963 56.963 59.443 -2.480 RESID 121 (K): CB 29.660 29.660 31.971 -2.311 RESID 121 (K): H 8.106 8.106 8.419 -0.313 RESID 122 (A): N 121.585 121.585 120.820 0.765 RESID 122 (A): HA 3.721 3.721 3.957 -0.236 RESID 122 (A): C 175.128 175.128 179.035 -3.907 RESID 122 (A): CA 51.591 51.591 54.376 -2.785 RESID 122 (A): CB 15.704 15.704 18.066 -2.362 RESID 122 (A): H 7.702 7.702 7.923 -0.221 RESID 123 (Y): N 118.803 118.803 119.640 -0.837 RESID 123 (Y): HA 3.366 3.366 3.980 -0.614 RESID 123 (Y): CA 60.091 60.091 61.549 -1.458 RESID 123 (Y): CB 35.102 35.102 38.465 -3.363 RESID 123 (Y): H 7.366 7.366 7.928 -0.562 RESID 124 (V): N 117.530 117.530 118.360 -0.830 RESID 124 (V): HA 3.199 3.199 3.466 -0.267 RESID 124 (V): C 175.375 175.375 178.033 -2.658 RESID 124 (V): CA 64.583 64.583 66.840 -2.257 RESID 124 (V): CB 29.203 29.203 31.032 -1.829 RESID 124 (V): H 7.757 7.757 7.516 0.241 RESID 125 (S): N 114.023 114.023 114.411 -0.388 RESID 125 (S): HA 4.035 4.035 4.095 -0.060 RESID 125 (S): C 174.636 174.636 176.173 -1.537 RESID 125 (S): CA 58.885 58.885 61.312 -2.427 RESID 125 (S): CB 59.666 59.666 62.975 -3.309 RESID 125 (S): H 7.622 7.622 7.547 0.075 RESID 126 (H): N 119.457 119.457 121.128 -1.671 RESID 126 (H): HA 4.196 4.196 3.942 0.254 RESID 126 (H): C 172.942 172.942 176.775 -3.833 RESID 126 (H): CA 54.918 54.918 58.614 -3.696 RESID 126 (H): CB 26.079 26.079 28.521 -2.442 RESID 126 (H): H 8.067 8.067 7.638 0.429 RESID 127 (F): N 120.628 120.628 119.910 0.718 RESID 127 (F): HA 3.199 3.199 3.576 -0.377 RESID 127 (F): C 173.515 173.515 176.856 -3.341 RESID 127 (F): CA 60.681 60.681 60.205 0.476 RESID 127 (F): CB 36.367 36.367 38.846 -2.479 RESID 127 (F): H 9.083 9.083 7.765 1.318 RESID 128 (N): N 114.858 114.858 117.332 -2.474 RESID 128 (N): HA 4.078 4.078 4.099 -0.021 RESID 128 (N): C 175.338 175.338 177.401 -2.063 RESID 128 (N): CA 54.250 54.250 57.276 -3.026 RESID 128 (N): CB 36.021 36.021 38.143 -2.122 RESID 128 (N): H 7.858 7.858 8.029 -0.171 RESID 129 (E): N 119.811 119.811 118.740 1.071 RESID 129 (E): HA 4.041 4.041 4.184 -0.143 RESID 129 (E): C 176.941 176.941 178.049 -1.108 RESID 129 (E): CA 56.632 56.632 58.481 -1.849 RESID 129 (E): CB 26.938 26.938 29.426 -2.488 RESID 129 (E): H 7.569 7.569 7.637 -0.068 RESID 130 (W): N 120.585 120.585 118.409 2.176 RESID 130 (W): HA 4.472 4.472 4.585 -0.113 RESID 130 (W): C 174.262 174.262 176.495 -2.233 RESID 130 (W): CA 54.673 54.673 56.691 -2.018 RESID 130 (W): CB 26.956 26.956 28.677 -1.720 RESID 130 (W): H 7.964 7.964 8.233 -0.269 RESID 131 (A): N 120.522 120.522 119.096 1.426 RESID 131 (A): HA 3.947 3.947 4.312 -0.365 RESID 131 (A): C 172.489 172.489 176.039 -3.550 RESID 131 (A): CA 48.580 48.580 50.833 -2.253 RESID 131 (A): CB 16.539 16.539 19.781 -3.242 RESID 131 (A): H 8.114 8.114 7.684 0.430 RESID 132 (D): N 117.666 117.666 119.936 -2.270 RESID 132 (D): HA 4.206 4.206 4.269 -0.063 RESID 132 (D): C 173.779 173.779 177.131 -3.352 RESID 132 (D): CA 54.313 54.313 55.924 -1.611 RESID 132 (D): CB 39.456 39.456 40.703 -1.247 RESID 132 (D): H 6.768 6.768 7.520 -0.752 RESID 133 (G): N 114.922 114.922 113.420 1.502 RESID 133 (G): C 172.101 172.101 173.583 -1.482 RESID 133 (G): CA 42.509 42.509 44.789 -2.280 RESID 133 (G): H 8.645 8.645 8.369 0.276 RESID 134 (L): N 120.101 120.101 121.951 -1.850 RESID 134 (L): HA 4.462 4.462 4.626 -0.164 RESID 134 (L): C 174.098 174.098 175.378 -1.280 RESID 134 (L): CA 51.084 51.084 53.527 -2.443 RESID 134 (L): CB 40.509 40.509 45.038 -4.529 RESID 134 (L): H 8.049 8.049 7.966 0.083 RESID 135 (N): N 119.258 119.258 122.312 -3.054 RESID 135 (N): HA 4.639 4.639 4.668 -0.029 RESID 135 (N): C 170.564 170.564 174.115 -3.551 RESID 135 (N): CA 49.253 49.253 53.313 -4.060 RESID 135 (N): CB 33.618 33.618 38.253 -4.635 RESID 135 (N): H 8.567 8.567 8.664 -0.097 RESID 136 (V): N 125.460 125.460 126.511 -1.051 RESID 136 (V): HA 4.596 4.596 4.822 -0.226 RESID 136 (V): C 175.318 175.318 176.413 -1.095 RESID 136 (V): CA 58.722 58.722 61.608 -2.886 RESID 136 (V): CB 29.299 29.299 32.504 -3.204 RESID 136 (V): H 7.660 7.660 8.288 -0.628 RESID 137 (I): N 122.021 122.021 123.729 -1.708 RESID 137 (I): HA 4.428 4.428 4.679 -0.251 RESID 137 (I): C 173.943 173.943 174.787 -0.844 RESID 137 (I): CA 58.958 58.958 59.501 -0.543 RESID 137 (I): CB 36.169 36.169 37.995 -1.826 RESID 137 (I): H 9.151 9.151 8.740 0.411 RESID 138 (G): N 108.192 108.192 108.404 -0.212 RESID 138 (G): CA 43.494 43.494 45.935 -2.441 RESID 138 (G): H 6.675 6.675 7.415 -0.740 RESID 139 (V): N 119.673 119.673 119.397 0.276 RESID 139 (V): HA 5.320 5.320 5.079 0.241 RESID 139 (V): C 172.291 172.291 175.515 -3.224 RESID 139 (V): CA 58.209 58.209 61.832 -3.623 RESID 139 (V): CB 32.639 32.639 33.318 -0.679 RESID 139 (V): H 8.158 8.158 8.599 -0.441 RESID 140 (A): N 127.104 127.104 131.378 -4.274 RESID 140 (A): HA 4.596 4.596 4.982 -0.386 RESID 140 (A): C 171.057 171.057 174.429 -3.372 RESID 140 (A): CA 48.883 48.883 50.482 -1.599 RESID 140 (A): CB 21.428 21.428 22.634 -1.206 RESID 140 (A): H 9.145 9.145 8.866 0.279 RESID 141 (R): N 118.828 118.828 117.626 1.202 RESID 141 (R): HA 2.740 2.740 4.253 -1.513 RESID 141 (R): C 173.524 173.524 175.605 -2.081 RESID 141 (R): CA 51.886 51.886 54.320 -2.434 RESID 141 (R): CB 28.454 28.454 32.538 -4.084 RESID 141 (R): H 7.759 7.759 8.197 -0.438 RESID 142 (D): N 125.557 125.557 120.379 5.178 RESID 142 (D): HA 3.779 3.779 4.148 -0.369 RESID 142 (D): C 169.292 169.292 175.745 -6.453 RESID 142 (D): CA 53.622 53.622 55.842 -2.220 RESID 142 (D): CB 37.080 37.080 40.566 -3.486 RESID 142 (D): H 9.087 9.087 8.565 0.522 RESID 143 (D): N 119.094 119.094 119.102 -0.008 RESID 143 (D): HA 4.254 4.254 4.454 -0.200 RESID 143 (D): C 175.557 175.557 177.098 -1.541 RESID 143 (D): CA 49.079 49.079 54.895 -5.816 RESID 143 (D): CB 36.442 36.442 40.013 -3.571 RESID 143 (D): H 8.175 8.175 8.586 -0.411 RESID 144 (S): N 115.438 115.438 115.032 0.406 RESID 144 (S): HA 3.745 3.745 4.253 -0.508 RESID 144 (S): C 172.820 172.820 174.879 -2.059 RESID 144 (S): CA 59.336 59.336 60.036 -0.700 RESID 144 (S): CB 60.839 60.839 63.021 -2.182 RESID 144 (S): H 7.742 7.742 7.761 -0.019 RESID 145 (E): N 119.631 119.631 119.405 0.226 RESID 145 (E): HA 4.319 4.319 4.141 0.178 RESID 145 (E): C 171.927 171.927 176.383 -4.456 RESID 145 (E): CA 52.084 52.084 55.425 -3.341 RESID 145 (E): CB 26.774 26.774 30.071 -3.297 RESID 145 (E): H 7.924 7.924 7.986 -0.062 RESID 146 (V): N 118.791 118.791 120.549 -1.758 RESID 146 (V): HA 2.956 2.956 3.505 -0.549 RESID 146 (V): C 174.582 174.582 177.307 -2.725 RESID 146 (V): CA 64.078 64.078 66.215 -2.137 RESID 146 (V): CB 29.140 29.140 30.996 -1.856 RESID 146 (V): H 6.393 6.393 7.099 -0.706 RESID 147 (D): N 119.410 119.410 119.836 -0.426 RESID 147 (D): HA 4.070 4.070 4.240 -0.170 RESID 147 (D): C 174.774 174.774 177.505 -2.731 RESID 147 (D): CA 54.322 54.322 57.427 -3.105 RESID 147 (D): CB 37.204 37.204 40.739 -3.535 RESID 147 (D): H 8.393 8.393 8.445 -0.052 RESID 148 (K): N 119.422 119.422 117.783 1.639 RESID 148 (K): HA 3.951 3.951 4.103 -0.152 RESID 148 (K): C 176.410 176.410 178.319 -1.909 RESID 148 (K): CA 55.736 55.736 58.489 -2.753 RESID 148 (K): CB 29.576 29.576 31.748 -2.172 RESID 148 (K): H 7.078 7.078 7.409 -0.331 RESID 149 (W): N 118.168 118.168 119.230 -1.062 RESID 149 (W): HA 4.601 4.601 4.965 -0.364 RESID 149 (W): C 174.199 174.199 177.015 -2.816 RESID 149 (W): CA 53.795 53.795 55.897 -2.102 RESID 149 (W): CB 27.011 27.011 28.788 -1.777 RESID 149 (W): H 7.914 7.914 7.476 0.439 RESID 150 (S): N 109.636 109.636 113.710 -4.074 RESID 150 (S): HA 4.242 4.242 4.680 -0.438 RESID 150 (S): C 170.173 170.173 174.196 -4.023 RESID 150 (S): CA 56.912 56.912 58.297 -1.385 RESID 150 (S): CB 62.087 62.087 64.247 -2.160 RESID 150 (S): H 7.814 7.814 8.162 -0.348 N HA C CA CB H RESID 3 (A): 1.315 -0.231 -1.609 -2.734 -3.985 0.345 RESID 4 (K): -4.571 -0.075 -1.309 -2.072 -0.274 0.003 RESID 5 (K): 6.533 -0.077 -1.731 -1.213 -4.482 2.006 RESID 6 (T): 11.027 0.204 -3.479 -1.261 -3.620 0.194 RESID 7 (L): 5.083 -0.446 ----- -2.809 -5.372 0.206 RESID 8 (I): 3.548 0.441 ----- -3.536 -2.799 1.274 RESID 9 (L): -0.709 0.390 ----- -3.475 -1.875 1.202 RESID 10 (Y): -4.228 0.401 ----- -2.874 -2.680 -0.607 RESID 11 (Y): -1.550 -0.046 ----- -4.194 0.501 -0.348 RESID 14 (S): ----- ----- ----- -3.130 -1.347 ----- RESID 15 (G): -4.130 ----- ----- -2.176 ----- -1.034 RESID 17 (T): ----- -0.282 ----- 0.844 -4.503 ----- RESID 18 (K): ----- -0.318 -3.890 -2.919 -2.274 ----- RESID 19 (K): -2.245 0.006 -1.581 -2.832 -2.477 -0.707 RESID 20 (M): 5.365 0.326 -2.219 -2.119 -3.242 -0.345 RESID 21 (A): 2.180 -0.630 -2.227 -0.715 -3.833 0.897 RESID 22 (E): -2.285 -0.362 -2.680 -2.440 -2.821 0.093 RESID 23 (K): 3.331 -0.169 -1.863 -2.395 -2.659 -0.587 RESID 24 (I): 3.262 -0.391 -3.094 -1.666 -2.847 0.439 RESID 25 (N): 0.396 -0.124 -3.105 -3.882 -0.365 0.366 RESID 26 (S): -0.284 -0.237 -2.894 -2.196 -2.477 -0.327 RESID 27 (E): 1.566 -0.374 -3.128 -2.587 -4.644 -0.369 RESID 28 (I): -1.677 -0.052 -3.220 -3.175 -3.657 -0.244 RESID 29 (K): 4.379 -0.366 -2.419 -0.884 -3.465 -0.266 RESID 30 (D): -0.204 0.046 -3.491 -1.894 -3.914 0.139 RESID 31 (S): -0.191 -0.082 -3.634 -3.979 -1.974 0.131 RESID 32 (E): 1.480 0.022 -3.461 -3.018 -3.237 -0.182 RESID 33 (L): 7.286 -0.104 -2.246 -2.066 -1.199 0.111 RESID 34 (K): 6.576 -0.121 -4.955 -2.200 -3.212 0.289 RESID 35 (E): 3.175 -1.018 -2.653 -1.984 -2.600 -0.241 RESID 36 (V): 9.493 -0.728 -3.237 -0.682 -4.596 1.049 RESID 37 (K): 6.069 1.015 ----- -1.360 -3.814 -0.778 RESID 38 (V): -3.012 0.521 -2.181 -4.270 -0.420 0.389 RESID 39 (S): 2.147 -0.397 -0.642 -0.754 -3.399 0.327 RESID 40 (E): 4.791 -0.365 -0.796 -0.059 -3.152 0.272 RESID 41 (G): 3.329 ----- ----- -1.482 ----- 0.856 RESID 44 (D): 0.773 ----- ----- ----- 0.624 -0.652 RESID 45 (A): ----- -0.020 ----- -1.253 -1.771 ----- RESID 47 (M): ----- ----- ----- -1.753 -3.462 ----- RESID 48 (Y): 6.946 -0.102 -1.994 -1.366 -3.016 0.153 RESID 49 (K): -4.108 ----- ----- ----- ----- -0.325 RESID 50 (T): 1.387 ----- ----- ----- -3.525 -1.513 RESID 51 (S): -1.116 -0.821 -2.867 -3.881 -3.079 -0.257 RESID 54 (A): -7.916 0.067 ----- -1.385 -1.667 -0.767 RESID 55 (L): 1.184 -0.022 ----- -0.923 -1.417 -0.928 RESID 58 (I): ----- -0.403 ----- -0.655 -2.652 ----- RESID 59 (Q): -2.164 -0.162 ----- -2.284 -2.060 -0.004 RESID 60 (G): -8.631 ----- ----- -2.931 ----- -1.246 RESID 61 (N): -3.669 -0.406 ----- -2.095 -3.119 -0.037 RESID 64 (F): 5.275 -0.435 ----- -4.223 -3.562 0.784 RESID 65 (P): ----- -0.219 -2.463 -2.678 -3.280 ----- RESID 66 (E): 2.739 -0.110 -2.865 -2.302 -3.199 -0.214 RESID 67 (I): 0.840 0.461 -2.179 -2.750 -1.810 0.337 RESID 68 (Q): 2.804 -0.281 -2.287 -2.239 -5.742 0.260 RESID 69 (L): 7.461 -0.272 -2.520 -1.976 -1.240 0.003 RESID 70 (D): 3.618 -0.263 ----- -2.154 -3.871 -0.215 RESID 71 (N): -0.929 -0.257 -3.038 -2.103 -2.077 -0.093 RESID 72 (I): 0.132 -0.245 -3.460 -3.213 -0.841 -0.185 RESID 73 (D): 4.496 -0.086 -1.862 -3.907 -5.273 0.087 RESID 74 (Y): 0.270 -0.465 -3.944 -1.840 -3.509 -0.817 RESID 75 (N): -6.154 0.188 -3.960 -3.011 -2.440 -0.928 RESID 76 (N): 0.963 -0.131 -3.760 -2.769 -2.649 -0.520 RESID 77 (Y): -0.571 -0.102 -3.059 -3.961 -3.365 0.048 RESID 78 (D): 3.472 -0.241 -2.942 -0.513 -3.448 0.301 RESID 79 (L): 3.678 -0.132 -3.944 -3.110 -4.875 -0.369 RESID 80 (I): 5.873 0.347 -2.373 -2.776 -4.135 -0.118 RESID 81 (L): 1.267 -0.110 -2.971 -3.056 -3.502 0.296 RESID 82 (I): 1.087 0.314 -0.908 -3.581 -4.107 0.812 RESID 83 (G): 8.726 ----- ----- -2.227 ----- 1.496 RESID 84 (S): -0.065 0.414 ----- -3.989 -1.327 -0.091 RESID 85 (P): ----- 0.951 -0.985 -2.799 -0.952 ----- RESID 86 (V): 0.579 0.187 -0.601 -1.404 -4.840 1.011 RESID 87 (W): 5.511 0.242 -1.873 -6.626 -3.459 1.162 RESID 88 (S): 7.631 -0.853 -3.050 -2.415 -5.581 1.368 RESID 89 (G): -7.356 ----- ----- -2.554 ----- -1.036 RESID 90 (Y): 3.630 -0.631 ----- -0.608 -0.683 0.588 RESID 91 (P): ----- 0.471 -4.742 -5.166 -5.899 ----- RESID 92 (A): -0.086 -1.387 0.763 -1.903 -5.917 -0.630 RESID 93 (T): 4.107 -0.256 ----- 7.496 -4.526 -1.456 RESID 94 (P): ----- -0.549 ----- -0.413 -3.041 ----- RESID 95 (I): -7.902 -0.750 -1.219 -1.686 -4.310 0.048 RESID 96 (K): 2.508 -1.357 -3.118 0.164 -4.369 -0.603 RESID 97 (T): -3.073 -0.457 -2.647 -3.279 -2.985 -1.801 RESID 98 (L): -0.575 -0.415 -4.489 -2.096 -0.863 -0.341 RESID 99 (L): -1.475 -0.071 -2.076 -2.650 -2.443 0.379 RESID 100 (D): 2.873 -0.252 -0.857 -1.854 -2.787 -0.094 RESID 101 (Q): 1.133 -0.193 -3.073 -2.000 -4.230 -0.318 RESID 102 (M): -1.725 -0.487 -3.534 -2.748 0.222 -0.185 RESID 103 (K): -4.057 -0.295 -3.318 -1.885 -2.731 -1.131 RESID 104 (N): -1.021 -0.179 -1.566 -2.288 -4.376 0.354 RESID 105 (Y): -0.557 0.086 -0.644 -3.736 -3.197 0.492 RESID 106 (R): 3.136 -0.042 ----- -2.048 -3.927 0.593 RESID 107 (G): ----- ----- ----- -2.295 ----- ----- RESID 108 (E): -1.642 -0.299 ----- -1.312 -3.438 -0.722 RESID 109 (V): 3.803 0.315 ----- -3.376 -3.152 0.191 RESID 110 (A): 1.191 -0.468 ----- -2.358 -3.517 0.107 RESID 111 (S): -2.257 0.195 ----- -4.530 -3.129 -0.421 RESID 112 (F): 6.117 0.569 ----- -4.620 -2.166 -0.565 RESID 113 (F): -2.135 0.851 -2.112 -5.012 -2.465 -0.441 RESID 114 (T): -4.700 0.698 -3.096 -5.581 -1.304 -0.614 RESID 115 (S): -2.394 0.106 -2.460 -2.891 -2.641 0.291 RESID 116 (A): 4.160 0.014 -2.721 -2.231 -3.573 0.482 RESID 117 (G): -2.444 ----- -3.334 -5.161 ----- -0.279 RESID 118 (T): 1.334 -0.027 -1.860 -2.641 -2.952 -0.181 RESID 119 (N): -0.732 -0.235 -1.698 -2.783 -4.255 0.633 RESID 120 (H): ----- -0.142 -3.023 -3.475 -2.258 ----- RESID 121 (K): 0.877 0.214 -2.242 -2.480 -2.311 -0.313 RESID 122 (A): 0.765 -0.236 -3.907 -2.785 -2.362 -0.221 RESID 123 (Y): -0.837 -0.614 ----- -1.458 -3.363 -0.562 RESID 124 (V): -0.830 -0.267 -2.658 -2.257 -1.829 0.241 RESID 125 (S): -0.388 -0.060 -1.537 -2.427 -3.309 0.075 RESID 126 (H): -1.671 0.254 -3.833 -3.696 -2.442 0.429 RESID 127 (F): 0.718 -0.377 -3.341 0.476 -2.479 1.318 RESID 128 (N): -2.474 -0.021 -2.063 -3.026 -2.122 -0.171 RESID 129 (E): 1.071 -0.143 -1.108 -1.849 -2.488 -0.068 RESID 130 (W): 2.176 -0.113 -2.233 -2.018 -1.720 -0.269 RESID 131 (A): 1.426 -0.365 -3.550 -2.253 -3.242 0.430 RESID 132 (D): -2.270 -0.063 -3.352 -1.611 -1.247 -0.752 RESID 133 (G): 1.502 ----- -1.482 -2.280 ----- 0.276 RESID 134 (L): -1.850 -0.164 -1.280 -2.443 -4.529 0.083 RESID 135 (N): -3.054 -0.029 -3.551 -4.060 -4.635 -0.097 RESID 136 (V): -1.051 -0.226 -1.095 -2.886 -3.204 -0.628 RESID 137 (I): -1.708 -0.251 -0.844 -0.543 -1.826 0.411 RESID 138 (G): -0.212 ----- ----- -2.441 ----- -0.740 RESID 139 (V): 0.276 0.241 -3.224 -3.623 -0.679 -0.441 RESID 140 (A): -4.274 -0.386 -3.372 -1.599 -1.206 0.279 RESID 141 (R): 1.202 -1.513 -2.081 -2.434 -4.084 -0.438 RESID 142 (D): 5.178 -0.369 -6.453 -2.220 -3.486 0.522 RESID 143 (D): -0.008 -0.200 -1.541 -5.816 -3.571 -0.411 RESID 144 (S): 0.406 -0.508 -2.059 -0.700 -2.182 -0.019 RESID 145 (E): 0.226 0.178 -4.456 -3.341 -3.297 -0.062 RESID 146 (V): -1.758 -0.549 -2.725 -2.137 -1.856 -0.706 RESID 147 (D): -0.426 -0.170 -2.731 -3.105 -3.535 -0.052 RESID 148 (K): 1.639 -0.152 -1.909 -2.753 -2.172 -0.331 RESID 149 (W): -1.062 -0.364 -2.816 -2.102 -1.777 0.439 RESID 150 (S): -4.074 -0.438 -4.023 -1.385 -2.160 -0.348 DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 124 Average Difference: -0.710 +/- 3.651 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 123 Average Difference: 0.155 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 2.819 ppm Count: 98 Average Difference: 2.591 +/- 1.116 ppm DATA CS_STAT_INFO CA RMS: 2.825 ppm Count: 134 Average Difference: 2.398 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 3.178 ppm Count: 127 Average Difference: 2.897 +/- 1.310 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 124 Average Difference: 0.043 +/- 0.631 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.220 -0.804 RESID 2 (M): CA 52.847 52.847 54.835 -1.988 RESID 2 (M): CB 30.672 30.672 34.635 -3.963 RESID 3 (A): N 125.563 125.563 129.339 -3.776 RESID 3 (A): HA 4.372 4.372 4.665 -0.293 RESID 3 (A): C 174.728 174.728 175.746 -1.018 RESID 3 (A): CA 49.348 49.348 52.012 -2.664 RESID 3 (A): CB 16.935 16.935 20.781 -3.846 RESID 3 (A): H 8.342 8.342 8.701 -0.359 RESID 4 (K): N 121.767 121.767 125.213 -3.446 RESID 4 (K): HA 4.230 4.230 4.434 -0.204 RESID 4 (K): C 174.577 174.577 176.085 -1.508 RESID 4 (K): CA 53.989 53.989 56.022 -2.033 RESID 4 (K): CB 31.555 31.555 33.293 -1.738 RESID 4 (K): H 8.500 8.500 8.611 -0.111 RESID 5 (K): N 129.654 129.654 123.241 6.413 RESID 5 (K): HA 4.526 4.526 4.936 -0.410 RESID 5 (K): C 174.731 174.731 175.992 -1.261 RESID 5 (K): CA 54.746 54.746 54.956 -0.210 RESID 5 (K): CB 29.894 29.894 35.984 -6.090 RESID 5 (K): H 10.035 10.035 8.647 1.388 RESID 6 (T): N 126.212 126.212 115.463 10.749 RESID 6 (T): HA 5.654 5.654 5.318 0.336 RESID 6 (T): C 169.897 169.897 173.448 -3.551 RESID 6 (T): CA 60.647 60.647 61.128 -0.481 RESID 6 (T): CB 68.152 68.152 71.597 -3.445 RESID 6 (T): H 8.557 8.557 8.370 0.187 RESID 7 (L): N 130.776 130.776 123.075 7.701 RESID 7 (L): HA 4.619 4.619 4.686 -0.067 RESID 7 (L): CA 50.096 50.096 53.443 -3.347 RESID 7 (L): CB 41.043 41.043 46.288 -5.245 RESID 7 (L): H 8.610 8.610 8.301 0.309 RESID 8 (I): N 127.175 127.175 122.141 5.034 RESID 8 (I): HA 4.856 4.856 4.681 0.175 RESID 8 (I): CA 57.392 57.392 60.751 -3.359 RESID 8 (I): CB 36.864 36.864 39.962 -3.098 RESID 8 (I): H 9.263 9.263 8.404 0.859 RESID 9 (L): N 127.117 127.117 128.910 -1.793 RESID 9 (L): HA 5.696 5.696 5.160 0.536 RESID 9 (L): CA 49.952 49.952 53.951 -3.999 RESID 9 (L): CB 43.827 43.827 44.360 -0.533 RESID 9 (L): H 9.262 9.262 9.240 0.022 RESID 10 (Y): N 113.544 113.544 121.616 -8.072 RESID 10 (Y): HA 5.531 5.531 5.093 0.438 RESID 10 (Y): CA 52.829 52.829 54.898 -2.069 RESID 10 (Y): CB 38.615 38.615 38.555 0.060 RESID 10 (Y): H 7.425 7.425 8.089 -0.664 RESID 11 (Y): N 121.235 121.235 126.464 -5.229 RESID 11 (Y): HA 4.810 4.810 4.650 0.160 RESID 11 (Y): CA 53.889 53.889 58.956 -5.067 RESID 11 (Y): CB 40.467 40.467 39.593 0.874 RESID 11 (Y): H 7.781 7.781 7.707 0.074 RESID 14 (S): CA 54.675 54.675 58.033 -3.358 RESID 14 (S): CB 61.621 61.621 63.956 -2.335 RESID 15 (G): N 110.420 110.420 112.965 -2.545 RESID 15 (G): CA 43.727 43.727 45.566 -1.839 RESID 15 (G): H 7.757 7.757 8.718 -0.961 RESID 17 (T): HA 4.122 4.122 4.131 -0.009 RESID 17 (T): CA 64.748 64.748 64.711 0.037 RESID 17 (T): CB 64.532 64.532 69.072 -4.540 RESID 18 (K): HA 2.918 2.918 4.072 -1.154 RESID 18 (K): C 173.812 173.812 178.557 -4.745 RESID 18 (K): CA 57.003 57.003 59.483 -2.480 RESID 18 (K): CB 29.768 29.768 32.103 -2.335 RESID 19 (K): N 116.699 116.699 117.198 -0.499 RESID 19 (K): HA 3.948 3.948 4.056 -0.108 RESID 19 (K): C 177.221 177.221 178.474 -1.253 RESID 19 (K): CA 56.421 56.421 58.801 -2.381 RESID 19 (K): CB 29.634 29.634 31.768 -2.134 RESID 19 (K): H 7.476 7.476 7.964 -0.488 RESID 20 (M): N 118.946 118.946 116.140 2.806 RESID 20 (M): HA 4.474 4.474 4.499 -0.025 RESID 20 (M): C 173.826 173.826 176.690 -2.864 RESID 20 (M): CA 52.285 52.285 56.219 -3.934 RESID 20 (M): CB 26.921 26.921 32.335 -5.414 RESID 20 (M): H 7.457 7.457 7.702 -0.245 RESID 21 (A): N 123.375 123.375 121.414 1.961 RESID 21 (A): HA 3.552 3.552 4.316 -0.764 RESID 21 (A): C 176.542 176.542 178.577 -2.035 RESID 21 (A): CA 52.651 52.651 53.536 -0.885 RESID 21 (A): CB 16.282 16.282 19.576 -3.293 RESID 21 (A): H 8.549 8.549 8.035 0.514 RESID 22 (E): N 116.906 116.906 118.645 -1.739 RESID 22 (E): HA 3.673 3.673 3.955 -0.282 RESID 22 (E): C 176.658 176.658 179.009 -2.351 RESID 22 (E): CA 56.605 56.605 58.985 -2.380 RESID 22 (E): CB 26.649 26.649 29.439 -2.791 RESID 22 (E): H 8.085 8.085 7.826 0.259 RESID 23 (K): N 123.301 123.301 119.651 3.650 RESID 23 (K): HA 3.820 3.820 4.029 -0.209 RESID 23 (K): C 177.363 177.363 178.963 -1.600 RESID 23 (K): CA 56.971 56.971 59.234 -2.263 RESID 23 (K): CB 29.531 29.531 32.137 -2.606 RESID 23 (K): H 7.703 7.703 7.376 0.327 RESID 24 (I): N 121.894 121.894 119.721 2.173 RESID 24 (I): HA 3.296 3.296 3.708 -0.412 RESID 24 (I): C 174.944 174.944 177.572 -2.628 RESID 24 (I): CA 63.233 63.233 64.631 -1.398 RESID 24 (I): CB 34.744 34.744 37.477 -2.733 RESID 24 (I): H 8.458 8.458 7.832 0.626 RESID 25 (N): N 118.580 118.580 116.818 1.762 RESID 25 (N): HA 4.234 4.234 4.276 -0.042 RESID 25 (N): C 173.567 173.567 176.898 -3.331 RESID 25 (N): CA 52.324 52.324 56.075 -3.751 RESID 25 (N): CB 38.183 38.183 38.669 -0.486 RESID 25 (N): H 8.273 8.273 7.911 0.362 RESID 26 (S): N 112.132 112.132 113.130 -0.998 RESID 26 (S): HA 4.148 4.148 4.364 -0.216 RESID 26 (S): C 172.083 172.083 175.434 -3.351 RESID 26 (S): CA 57.865 57.865 60.069 -2.204 RESID 26 (S): CB 60.816 60.816 63.647 -2.831 RESID 26 (S): H 7.444 7.444 7.868 -0.424 RESID 27 (E): N 120.080 120.080 118.856 1.224 RESID 27 (E): HA 4.100 4.100 4.316 -0.216 RESID 27 (E): C 173.647 173.647 177.121 -3.474 RESID 27 (E): CA 54.202 54.202 56.643 -2.441 RESID 27 (E): CB 26.884 26.884 30.123 -3.240 RESID 27 (E): H 7.453 7.453 7.749 -0.296 RESID 28 (I): N 118.759 118.759 122.330 -3.571 RESID 28 (I): HA 4.204 4.204 4.258 -0.054 RESID 28 (I): C 172.474 172.474 175.059 -2.585 RESID 28 (I): CA 57.747 57.747 60.393 -2.646 RESID 28 (I): CB 35.798 35.798 39.162 -3.364 RESID 28 (I): H 7.258 7.258 7.636 -0.378 RESID 29 (K): N 130.618 130.618 128.725 1.893 RESID 29 (K): HA 4.005 4.005 4.190 -0.185 RESID 29 (K): C 174.375 174.375 176.613 -2.238 RESID 29 (K): CA 55.659 55.659 57.157 -1.498 RESID 29 (K): CB 29.560 29.560 32.908 -3.348 RESID 29 (K): H 8.588 8.588 8.691 -0.103 RESID 30 (D): N 119.366 119.366 122.111 -2.745 RESID 30 (D): HA 4.402 4.402 4.384 0.018 RESID 30 (D): C 172.580 172.580 175.433 -2.853 RESID 30 (D): CA 53.624 53.624 55.304 -1.681 RESID 30 (D): CB 36.828 36.828 40.419 -3.591 RESID 30 (D): H 8.940 8.940 8.749 0.191 RESID 31 (S): N 114.035 114.035 113.265 0.770 RESID 31 (S): HA 4.781 4.781 4.646 0.135 RESID 31 (S): C 171.136 171.136 173.919 -2.783 RESID 31 (S): CA 55.638 55.638 57.876 -2.238 RESID 31 (S): CB 62.388 62.388 64.609 -2.221 RESID 31 (S): H 8.030 8.030 7.667 0.363 RESID 32 (E): N 121.406 121.406 119.304 2.102 RESID 32 (E): HA 4.735 4.735 4.662 0.073 RESID 32 (E): C 171.205 171.205 174.379 -3.174 RESID 32 (E): CA 52.069 52.069 54.817 -2.748 RESID 32 (E): CB 30.890 30.890 33.429 -2.539 RESID 32 (E): H 8.188 8.188 7.823 0.365 RESID 33 (L): N 126.143 126.143 117.835 8.308 RESID 33 (L): HA 5.285 5.285 5.422 -0.137 RESID 33 (L): C 173.401 173.401 175.447 -2.046 RESID 33 (L): CA 51.334 51.334 53.162 -1.828 RESID 33 (L): CB 43.623 43.623 45.315 -1.692 RESID 33 (L): H 8.627 8.627 8.281 0.346 RESID 34 (K): N 127.122 127.122 121.185 5.937 RESID 34 (K): HA 4.599 4.599 4.769 -0.170 RESID 34 (K): C 169.644 169.644 174.719 -5.075 RESID 34 (K): CA 52.353 52.353 54.246 -1.893 RESID 34 (K): CB 34.172 34.172 37.600 -3.428 RESID 34 (K): H 9.399 9.399 9.229 0.170 RESID 35 (E): N 122.766 122.766 121.805 0.961 RESID 35 (E): HA 3.358 3.358 4.168 -0.810 RESID 35 (E): C 172.875 172.875 174.750 -1.875 RESID 35 (E): CA 52.640 52.640 55.104 -2.464 RESID 35 (E): CB 29.268 29.268 30.739 -1.471 RESID 35 (E): H 8.166 8.166 8.530 -0.364 RESID 36 (V): N 126.674 126.674 126.378 0.296 RESID 36 (V): HA 3.861 3.861 4.227 -0.366 RESID 36 (V): C 171.451 171.451 175.070 -3.619 RESID 36 (V): CA 59.537 59.537 62.020 -2.483 RESID 36 (V): CB 29.689 29.689 32.946 -3.257 RESID 36 (V): H 8.632 8.632 8.403 0.229 RESID 37 (K): N 126.181 126.181 126.661 -0.480 RESID 37 (K): HA 4.939 4.939 4.749 0.190 RESID 37 (K): CA 52.179 52.179 54.075 -1.896 RESID 37 (K): CB 32.898 32.898 35.412 -2.514 RESID 37 (K): H 7.867 7.867 8.860 -0.993 RESID 38 (V): N 113.540 113.540 114.840 -1.300 RESID 38 (V): HA 4.686 4.686 4.564 0.122 RESID 38 (V): C 173.633 173.633 175.224 -1.591 RESID 38 (V): CA 57.284 57.284 58.986 -1.702 RESID 38 (V): CB 31.964 31.964 34.346 -2.382 RESID 38 (V): H 8.389 8.389 8.010 0.379 RESID 39 (S): N 118.860 118.860 116.140 2.720 RESID 39 (S): HA 4.194 4.194 4.723 -0.529 RESID 39 (S): C 173.059 173.059 174.661 -1.602 RESID 39 (S): CA 56.227 56.227 58.506 -2.279 RESID 39 (S): CB 60.771 60.771 64.073 -3.302 RESID 39 (S): H 8.668 8.668 8.463 0.205 RESID 40 (E): N 125.769 125.769 119.725 6.044 RESID 40 (E): HA 4.157 4.157 4.191 -0.034 RESID 40 (E): C 174.484 174.484 175.924 -1.440 RESID 40 (E): CA 55.550 55.550 56.443 -0.893 RESID 40 (E): CB 27.054 27.054 29.955 -2.901 RESID 40 (E): H 8.878 8.878 8.491 0.387 RESID 41 (G): N 112.165 112.165 107.125 5.040 RESID 41 (G): CA 42.707 42.707 44.719 -2.012 RESID 41 (G): H 8.743 8.743 8.504 0.239 RESID 44 (D): N 122.324 122.324 122.143 0.181 RESID 44 (D): CB 42.156 42.156 44.215 -2.059 RESID 44 (D): H 7.918 7.918 7.640 0.278 RESID 45 (A): HA 4.062 4.062 4.152 -0.090 RESID 45 (A): CA 51.410 51.410 52.139 -0.729 RESID 45 (A): CB 16.376 16.376 17.620 -1.244 RESID 47 (M): CA 54.118 54.118 55.361 -1.243 RESID 47 (M): CB 27.527 27.527 33.595 -6.068 RESID 48 (Y): N 120.075 120.075 117.052 3.023 RESID 48 (Y): HA 4.154 4.154 4.257 -0.103 RESID 48 (Y): C 172.217 172.217 175.663 -3.446 RESID 48 (Y): CA 57.377 57.377 59.201 -1.824 RESID 48 (Y): CB 34.496 34.496 37.139 -2.643 RESID 48 (Y): H 7.810 7.810 7.727 0.083 RESID 49 (K): N 118.369 118.369 120.316 -1.947 RESID 49 (K): H 8.116 8.116 8.884 -0.768 RESID 50 (T): N 116.979 116.979 117.593 -0.614 RESID 50 (T): CB 66.373 66.373 68.991 -2.618 RESID 50 (T): H 7.741 7.741 8.338 -0.597 RESID 51 (S): N 116.155 116.155 121.039 -4.884 RESID 51 (S): HA 3.771 3.771 4.835 -1.064 RESID 51 (S): C 170.563 170.563 173.410 -2.847 RESID 51 (S): CA 54.840 54.840 57.387 -2.547 RESID 51 (S): CB 60.318 60.318 65.607 -5.289 RESID 51 (S): H 7.853 7.853 8.320 -0.467 RESID 54 (A): N 123.234 123.234 119.999 3.235 RESID 54 (A): HA 4.248 4.248 4.092 0.156 RESID 54 (A): CA 51.268 51.268 51.835 -0.567 RESID 54 (A): CB 16.434 16.434 18.550 -2.116 RESID 54 (A): H 8.207 8.207 7.820 0.387 RESID 55 (L): N 118.603 118.603 122.308 -3.705 RESID 55 (L): HA 3.940 3.940 3.941 -0.001 RESID 55 (L): CA 54.711 54.711 56.355 -1.644 RESID 55 (L): CB 38.913 38.913 42.005 -3.092 RESID 55 (L): H 7.960 7.960 8.569 -0.609 RESID 58 (I): HA 3.676 3.676 4.133 -0.457 RESID 58 (I): CA 61.494 61.494 60.742 0.752 RESID 58 (I): CB 36.054 36.054 39.207 -3.153 RESID 59 (Q): N 117.579 117.579 121.951 -4.372 RESID 59 (Q): HA 4.133 4.133 4.267 -0.134 RESID 59 (Q): CA 54.009 54.009 56.430 -2.421 RESID 59 (Q): CB 26.651 26.651 27.790 -1.139 RESID 59 (Q): H 8.268 8.268 8.447 -0.179 RESID 60 (G): N 107.308 107.308 113.726 -6.418 RESID 60 (G): CA 42.979 42.979 45.128 -2.149 RESID 60 (G): H 7.780 7.780 8.433 -0.653 RESID 61 (N): N 117.747 117.747 120.550 -2.803 RESID 61 (N): HA 4.534 4.534 4.858 -0.324 RESID 61 (N): CA 51.235 51.235 52.038 -0.803 RESID 61 (N): CB 36.424 36.424 38.540 -2.116 RESID 61 (N): H 8.108 8.108 7.816 0.292 RESID 64 (F): N 120.102 120.102 119.050 1.052 RESID 64 (F): HA 4.379 4.379 4.905 -0.526 RESID 64 (F): CA 51.748 51.748 54.762 -3.014 RESID 64 (F): CB 35.275 35.275 38.785 -3.510 RESID 64 (F): H 8.300 8.300 7.610 0.690 RESID 65 (P): HA 4.335 4.335 4.568 -0.233 RESID 65 (P): C 173.870 173.870 176.641 -2.771 RESID 65 (P): CA 60.017 60.017 62.810 -2.793 RESID 65 (P): CB 29.635 29.635 32.784 -3.149 RESID 66 (E): N 121.258 121.258 119.081 2.177 RESID 66 (E): HA 4.234 4.234 4.348 -0.114 RESID 66 (E): C 173.981 173.981 176.772 -2.791 RESID 66 (E): CA 53.787 53.787 56.870 -3.083 RESID 66 (E): CB 27.775 27.775 31.021 -3.247 RESID 66 (E): H 8.316 8.316 8.648 -0.332 RESID 67 (I): N 114.290 114.290 114.932 -0.642 RESID 67 (I): HA 5.129 5.129 4.749 0.380 RESID 67 (I): C 172.700 172.700 175.489 -2.789 RESID 67 (I): CA 56.439 56.439 59.301 -2.862 RESID 67 (I): CB 39.159 39.159 41.618 -2.459 RESID 67 (I): H 8.366 8.366 8.248 0.118 RESID 68 (Q): N 121.422 121.422 120.321 1.101 RESID 68 (Q): HA 4.501 4.501 4.733 -0.232 RESID 68 (Q): C 171.675 171.675 173.725 -2.050 RESID 68 (Q): CA 52.273 52.273 55.089 -2.816 RESID 68 (Q): CB 27.143 27.143 33.249 -6.106 RESID 68 (Q): H 8.737 8.737 8.834 -0.097 RESID 69 (L): N 125.311 125.311 117.718 7.593 RESID 69 (L): HA 4.506 4.506 4.957 -0.451 RESID 69 (L): C 172.634 172.634 174.963 -2.329 RESID 69 (L): CA 51.759 51.759 53.974 -2.216 RESID 69 (L): CB 42.404 42.404 43.338 -0.934 RESID 69 (L): H 8.051 8.051 8.329 -0.278 RESID 70 (D): N 122.763 122.763 118.787 3.976 RESID 70 (D): HA 4.423 4.423 4.852 -0.429 RESID 70 (D): CA 51.610 51.610 53.223 -1.613 RESID 70 (D): CB 38.717 38.717 44.001 -5.284 RESID 70 (D): H 8.313 8.313 8.466 -0.153 RESID 71 (N): N 117.413 117.413 118.850 -1.437 RESID 71 (N): HA 4.337 4.337 4.712 -0.375 RESID 71 (N): C 171.770 171.770 174.748 -2.978 RESID 71 (N): CA 51.491 51.491 53.223 -1.732 RESID 71 (N): CB 35.326 35.326 38.408 -3.082 RESID 71 (N): H 8.407 8.407 8.396 0.011 RESID 72 (I): N 123.752 123.752 124.320 -0.568 RESID 72 (I): HA 3.940 3.940 4.234 -0.294 RESID 72 (I): C 171.621 171.621 174.370 -2.749 RESID 72 (I): CA 57.332 57.332 60.950 -3.618 RESID 72 (I): CB 38.489 38.489 39.227 -0.738 RESID 72 (I): H 7.639 7.639 7.506 0.133 RESID 73 (D): N 125.252 125.252 124.613 0.639 RESID 73 (D): HA 4.625 4.625 4.543 0.082 RESID 73 (D): C 174.034 174.034 175.877 -1.843 RESID 73 (D): CA 49.203 49.203 52.623 -3.420 RESID 73 (D): CB 37.024 37.024 41.684 -4.660 RESID 73 (D): H 8.394 8.394 8.549 -0.155 RESID 74 (Y): N 123.108 123.108 126.657 -3.549 RESID 74 (Y): HA 3.878 3.878 4.660 -0.782 RESID 74 (Y): C 173.637 173.637 175.100 -1.463 RESID 74 (Y): CA 59.474 59.474 55.988 3.486 RESID 74 (Y): CB 34.722 34.722 36.071 -1.349 RESID 74 (Y): H 7.392 7.392 8.615 -1.223 RESID 75 (N): N 109.422 109.422 116.851 -7.429 RESID 75 (N): HA 4.926 4.926 4.987 -0.061 RESID 75 (N): C 172.574 172.574 175.190 -2.616 RESID 75 (N): CA 52.761 52.761 53.715 -0.954 RESID 75 (N): CB 35.617 35.617 41.162 -5.545 RESID 75 (N): H 8.058 8.058 7.976 0.082 RESID 76 (N): N 117.422 117.422 116.992 0.430 RESID 76 (N): HA 4.455 4.455 4.695 -0.240 RESID 76 (N): C 171.132 171.132 173.865 -2.733 RESID 76 (N): CA 51.167 51.167 52.901 -1.734 RESID 76 (N): CB 35.728 35.728 38.819 -3.091 RESID 76 (N): H 7.768 7.768 7.447 0.321 RESID 77 (Y): N 116.873 116.873 117.734 -0.861 RESID 77 (Y): HA 4.363 4.363 4.703 -0.340 RESID 77 (Y): C 172.175 172.175 174.955 -2.780 RESID 77 (Y): CA 55.364 55.364 56.781 -1.417 RESID 77 (Y): CB 37.165 37.165 41.079 -3.914 RESID 77 (Y): H 7.825 7.825 7.284 0.541 RESID 78 (D): N 121.271 121.271 119.747 1.524 RESID 78 (D): HA 4.805 4.805 4.975 -0.170 RESID 78 (D): C 172.641 172.641 175.547 -2.906 RESID 78 (D): CA 53.255 53.255 53.528 -0.273 RESID 78 (D): CB 41.075 41.075 43.724 -2.648 RESID 78 (D): H 9.058 9.058 8.760 0.298 RESID 79 (L): N 122.985 122.985 119.376 3.609 RESID 79 (L): HA 5.114 5.114 5.112 0.003 RESID 79 (L): C 170.721 170.721 174.598 -3.877 RESID 79 (L): CA 51.316 51.316 54.370 -3.054 RESID 79 (L): CB 42.342 42.342 46.437 -4.095 RESID 79 (L): H 7.893 7.893 8.029 -0.136 RESID 80 (I): N 126.364 126.364 122.620 3.744 RESID 80 (I): HA 5.089 5.089 4.542 0.547 RESID 80 (I): C 171.580 171.580 174.222 -2.642 RESID 80 (I): CA 57.417 57.417 60.528 -3.111 RESID 80 (I): CB 38.136 38.136 40.661 -2.525 RESID 80 (I): H 8.717 8.717 9.020 -0.303 RESID 81 (L): N 126.199 126.199 128.113 -1.914 RESID 81 (L): HA 5.135 5.135 5.085 0.050 RESID 81 (L): C 172.979 172.979 175.932 -2.953 RESID 81 (L): CA 49.633 49.633 53.693 -4.059 RESID 81 (L): CB 42.159 42.159 44.394 -2.235 RESID 81 (L): H 9.230 9.230 8.931 0.299 RESID 82 (I): N 120.505 120.505 121.169 -0.664 RESID 82 (I): HA 4.916 4.916 5.095 -0.179 RESID 82 (I): C 173.011 173.011 175.269 -2.258 RESID 82 (I): CA 56.828 56.828 60.050 -3.222 RESID 82 (I): CB 38.068 38.068 40.778 -2.710 RESID 82 (I): H 8.796 8.796 8.593 0.203 RESID 83 (G): N 120.857 120.857 113.332 7.525 RESID 83 (G): CA 40.803 40.803 42.616 -1.813 RESID 83 (G): H 9.525 9.525 8.915 0.610 RESID 84 (S): N 116.007 116.007 114.991 1.016 RESID 84 (S): HA 5.476 5.476 4.954 0.522 RESID 84 (S): CA 51.937 51.937 55.475 -3.538 RESID 84 (S): CB 64.533 64.533 65.251 -0.718 RESID 84 (S): H 7.617 7.617 7.826 -0.209 RESID 85 (P): HA 5.201 5.201 4.695 0.506 RESID 85 (P): C 173.574 173.574 175.776 -2.202 RESID 85 (P): CA 59.488 59.488 62.766 -3.278 RESID 85 (P): CB 31.140 31.140 32.339 -1.199 RESID 86 (V): N 117.603 117.603 115.834 1.769 RESID 86 (V): HA 4.373 4.373 4.308 0.065 RESID 86 (V): C 172.777 172.777 174.709 -1.932 RESID 86 (V): CA 59.603 59.603 61.868 -2.265 RESID 86 (V): CB 29.573 29.573 35.148 -5.575 RESID 86 (V): H 8.194 8.194 8.028 0.166 RESID 87 (W): N 131.187 131.187 123.964 7.223 RESID 87 (W): HA 5.198 5.198 4.750 0.448 RESID 87 (W): C 173.295 173.295 175.138 -1.843 RESID 87 (W): CA 50.784 50.784 58.569 -7.785 RESID 87 (W): CB 27.746 27.746 32.934 -5.188 RESID 87 (W): H 9.637 9.637 8.537 1.100 RESID 88 (S): N 119.829 119.829 114.343 5.486 RESID 88 (S): HA 3.986 3.986 5.175 -1.189 RESID 88 (S): C 172.375 172.375 175.287 -2.912 RESID 88 (S): CA 55.932 55.932 58.350 -2.418 RESID 88 (S): CB 59.178 59.178 63.554 -4.376 RESID 88 (S): H 9.272 9.272 8.492 0.780 RESID 89 (G): N 101.498 101.498 110.821 -9.323 RESID 89 (G): CA 42.671 42.671 46.334 -3.663 RESID 89 (G): H 7.463 7.463 8.855 -1.392 RESID 90 (Y): N 121.064 121.064 117.104 3.960 RESID 90 (Y): HA 4.216 4.216 5.065 -0.849 RESID 90 (Y): CA 54.090 54.090 54.478 -0.389 RESID 90 (Y): CB 37.195 37.195 36.508 0.687 RESID 90 (Y): H 8.064 8.064 7.807 0.257 RESID 91 (P): HA 4.932 4.932 4.461 0.471 RESID 91 (P): C 171.019 171.019 175.514 -4.495 RESID 91 (P): CA 58.994 58.994 63.633 -4.639 RESID 91 (P): CB 26.493 26.493 32.015 -5.522 RESID 92 (A): N 119.893 119.893 120.666 -0.773 RESID 92 (A): HA 3.451 3.451 4.622 -1.171 RESID 92 (A): C 176.477 176.477 175.347 1.130 RESID 92 (A): CA 49.567 49.567 51.366 -1.799 RESID 92 (A): CB 15.801 15.801 22.059 -6.258 RESID 92 (A): H 7.278 7.278 7.679 -0.401 RESID 93 (T): N 112.992 112.992 109.616 3.376 RESID 93 (T): HA 4.462 4.462 4.766 -0.304 RESID 93 (T): CA 66.871 66.871 59.860 7.011 RESID 93 (T): CB 64.362 64.362 67.843 -3.481 RESID 93 (T): H 6.861 6.861 7.988 -1.127 RESID 94 (P): HA 3.866 3.866 4.187 -0.321 RESID 94 (P): CA 63.021 63.021 64.240 -1.219 RESID 94 (P): CB 29.279 29.279 31.480 -2.201 RESID 95 (I): N 111.298 111.298 118.282 -6.984 RESID 95 (I): HA 3.623 3.623 4.336 -0.713 RESID 95 (I): C 174.264 174.264 175.556 -1.292 RESID 95 (I): CA 57.448 57.448 59.408 -1.960 RESID 95 (I): CB 31.929 31.929 35.063 -3.134 RESID 95 (I): H 7.974 7.974 8.119 -0.145 RESID 96 (K): N 123.045 123.045 122.912 0.133 RESID 96 (K): HA 3.112 3.112 4.587 -1.474 RESID 96 (K): C 174.590 174.590 177.090 -2.500 RESID 96 (K): CA 57.145 57.145 57.375 -0.230 RESID 96 (K): CB 28.845 28.845 33.593 -4.748 RESID 96 (K): H 6.958 6.958 8.106 -1.148 RESID 97 (T): N 113.412 113.412 118.375 -4.963 RESID 97 (T): HA 3.461 3.461 4.092 -0.631 RESID 97 (T): C 173.247 173.247 176.659 -3.412 RESID 97 (T): CA 62.809 62.809 66.352 -3.543 RESID 97 (T): CB 65.654 65.654 68.370 -2.716 RESID 97 (T): H 6.366 6.366 7.731 -1.365 RESID 98 (L): N 121.201 121.201 121.764 -0.563 RESID 98 (L): HA 3.634 3.634 4.102 -0.468 RESID 98 (L): C 174.590 174.590 178.656 -4.066 RESID 98 (L): CA 55.621 55.621 57.883 -2.262 RESID 98 (L): CB 39.895 39.895 40.977 -1.082 RESID 98 (L): H 7.554 7.554 7.357 0.197 RESID 99 (L): N 118.677 118.677 118.040 0.637 RESID 99 (L): HA 3.702 3.702 3.973 -0.271 RESID 99 (L): C 177.457 177.457 179.917 -2.460 RESID 99 (L): CA 55.179 55.179 57.569 -2.390 RESID 99 (L): CB 38.988 38.988 40.252 -1.264 RESID 99 (L): H 8.160 8.160 7.798 0.362 RESID 100 (D): N 118.914 118.914 117.710 1.204 RESID 100 (D): HA 4.229 4.229 4.481 -0.252 RESID 100 (D): C 176.585 176.585 178.060 -1.475 RESID 100 (D): CA 54.516 54.516 57.027 -2.511 RESID 100 (D): CB 37.579 37.579 40.998 -3.420 RESID 100 (D): H 7.872 7.872 7.874 -0.002 RESID 101 (Q): N 118.135 118.135 117.833 0.302 RESID 101 (Q): HA 4.160 4.160 4.318 -0.158 RESID 101 (Q): C 174.601 174.601 177.283 -2.682 RESID 101 (Q): CA 54.960 54.960 57.477 -2.517 RESID 101 (Q): CB 25.550 25.550 29.119 -3.569 RESID 101 (Q): H 7.673 7.673 7.765 -0.092 RESID 102 (M): N 118.420 118.420 117.377 1.043 RESID 102 (M): HA 3.826 3.826 4.783 -0.957 RESID 102 (M): C 172.780 172.780 176.685 -3.905 RESID 102 (M): CA 53.428 53.428 54.598 -1.170 RESID 102 (M): CB 31.221 31.221 32.029 -0.808 RESID 102 (M): H 7.462 7.462 7.612 -0.150 RESID 103 (K): N 116.066 116.066 120.285 -4.219 RESID 103 (K): HA 3.920 3.920 4.237 -0.317 RESID 103 (K): C 173.922 173.922 177.654 -3.732 RESID 103 (K): CA 56.282 56.282 58.105 -1.823 RESID 103 (K): CB 29.491 29.491 31.411 -1.920 RESID 103 (K): H 6.875 6.875 8.073 -1.198 RESID 104 (N): N 114.987 114.987 115.783 -0.796 RESID 104 (N): HA 4.741 4.741 4.821 -0.080 RESID 104 (N): C 172.587 172.587 174.423 -1.836 RESID 104 (N): CA 50.469 50.469 53.120 -2.651 RESID 104 (N): CB 35.822 35.822 39.996 -4.174 RESID 104 (N): H 8.517 8.517 8.076 0.441 RESID 105 (Y): N 122.755 122.755 123.550 -0.795 RESID 105 (Y): HA 4.575 4.575 4.721 -0.146 RESID 105 (Y): C 174.260 174.260 175.600 -1.340 RESID 105 (Y): CA 55.493 55.493 59.097 -3.604 RESID 105 (Y): CB 36.064 36.064 38.700 -2.636 RESID 105 (Y): H 8.287 8.287 7.849 0.438 RESID 106 (R): N 128.905 128.905 127.581 1.324 RESID 106 (R): HA 4.273 4.273 4.355 -0.082 RESID 106 (R): CA 53.021 53.021 54.817 -1.796 RESID 106 (R): CB 28.130 28.130 31.466 -3.336 RESID 106 (R): H 8.841 8.841 8.402 0.439 RESID 107 (G): CA 42.497 42.497 44.769 -2.272 RESID 108 (E): N 116.989 116.989 119.070 -2.081 RESID 108 (E): HA 4.631 4.631 5.155 -0.524 RESID 108 (E): CA 53.676 53.676 55.138 -1.462 RESID 108 (E): CB 30.402 30.402 34.231 -3.829 RESID 108 (E): H 7.536 7.536 8.291 -0.755 RESID 109 (V): N 123.416 123.416 121.061 2.355 RESID 109 (V): HA 5.321 5.321 5.239 0.082 RESID 109 (V): CA 57.443 57.443 60.361 -2.918 RESID 109 (V): CB 32.661 32.661 35.297 -2.635 RESID 109 (V): H 8.955 8.955 9.156 -0.201 RESID 110 (A): N 127.975 127.975 127.209 0.766 RESID 110 (A): HA 4.677 4.677 5.304 -0.627 RESID 110 (A): CA 47.441 47.441 49.691 -2.251 RESID 110 (A): CB 18.416 18.416 21.977 -3.561 RESID 110 (A): H 8.860 8.860 8.373 0.487 RESID 111 (S): N 110.482 110.482 113.671 -3.189 RESID 111 (S): HA 5.502 5.502 5.338 0.164 RESID 111 (S): CA 51.630 51.630 56.663 -5.033 RESID 111 (S): CB 62.267 62.267 66.023 -3.756 RESID 111 (S): H 7.484 7.484 8.218 -0.734 RESID 112 (F): N 125.082 125.082 121.016 4.066 RESID 112 (F): HA 6.448 6.448 5.629 0.819 RESID 112 (F): CA 50.434 50.434 55.218 -4.784 RESID 112 (F): CB 40.500 40.500 39.602 0.898 RESID 112 (F): H 8.025 8.025 8.431 -0.406 RESID 113 (F): N 115.872 115.872 119.989 -4.117 RESID 113 (F): HA 5.924 5.924 5.026 0.898 RESID 113 (F): C 173.293 173.293 175.955 -2.662 RESID 113 (F): CA 50.468 50.468 55.870 -5.402 RESID 113 (F): CB 38.393 38.393 39.799 -1.406 RESID 113 (F): H 7.391 7.391 8.193 -0.802 RESID 114 (T): N 108.721 108.721 109.843 -1.122 RESID 114 (T): HA 4.933 4.933 4.521 0.412 RESID 114 (T): C 171.891 171.891 175.023 -3.132 RESID 114 (T): CA 56.815 56.815 61.728 -4.913 RESID 114 (T): CB 67.899 67.899 70.384 -2.485 RESID 114 (T): H 7.951 7.951 8.064 -0.113 RESID 115 (S): N 115.159 115.159 116.277 -1.118 RESID 115 (S): HA 4.608 4.608 4.659 -0.051 RESID 115 (S): C 171.403 171.403 172.916 -1.513 RESID 115 (S): CA 55.570 55.570 58.131 -2.561 RESID 115 (S): CB 61.418 61.418 65.654 -4.236 RESID 115 (S): H 8.229 8.229 7.992 0.237 RESID 116 (A): N 127.211 127.211 123.445 3.766 RESID 116 (A): HA 4.456 4.456 4.638 -0.182 RESID 116 (A): C 175.758 175.758 178.183 -2.425 RESID 116 (A): CA 49.816 49.816 51.747 -1.931 RESID 116 (A): CB 16.831 16.831 20.007 -3.176 RESID 116 (A): H 8.813 8.813 8.267 0.546 RESID 117 (G): N 108.099 108.099 110.126 -2.027 RESID 117 (G): C 171.805 171.805 175.087 -3.282 RESID 117 (G): CA 42.869 42.869 47.130 -4.261 RESID 117 (G): H 8.685 8.685 8.697 -0.012 RESID 118 (T): N 111.284 111.284 109.014 2.270 RESID 118 (T): HA 4.343 4.343 4.163 0.180 RESID 118 (T): C 171.769 171.769 173.519 -1.750 RESID 118 (T): CA 58.933 58.933 60.902 -1.969 RESID 118 (T): CB 67.304 67.304 69.960 -2.656 RESID 118 (T): H 7.998 7.998 7.144 0.854 RESID 119 (N): N 120.253 120.253 119.817 0.436 RESID 119 (N): HA 4.703 4.703 4.888 -0.185 RESID 119 (N): C 172.353 172.353 173.227 -0.874 RESID 119 (N): CA 50.228 50.228 53.722 -3.494 RESID 119 (N): CB 35.376 35.376 40.950 -5.574 RESID 119 (N): H 8.381 8.381 7.635 0.746 RESID 120 (H): HA 4.086 4.086 4.471 -0.385 RESID 120 (H): C 173.395 173.395 176.018 -2.623 RESID 120 (H): CA 55.139 55.139 56.462 -1.323 RESID 120 (H): CB 28.422 28.422 31.297 -2.875 RESID 121 (K): N 119.527 119.527 122.472 -2.945 RESID 121 (K): HA 3.780 3.780 3.741 0.039 RESID 121 (K): C 176.053 176.053 177.870 -1.817 RESID 121 (K): CA 56.963 56.963 59.379 -2.416 RESID 121 (K): CB 29.660 29.660 32.048 -2.388 RESID 121 (K): H 8.106 8.106 8.746 -0.640 RESID 122 (A): N 121.585 121.585 121.072 0.513 RESID 122 (A): HA 3.721 3.721 3.741 -0.020 RESID 122 (A): C 175.128 175.128 178.597 -3.469 RESID 122 (A): CA 51.591 51.591 54.227 -2.636 RESID 122 (A): CB 15.704 15.704 17.542 -1.838 RESID 122 (A): H 7.702 7.702 7.805 -0.103 RESID 123 (Y): N 118.803 118.803 119.939 -1.136 RESID 123 (Y): HA 3.366 3.366 3.854 -0.488 RESID 123 (Y): CA 60.091 60.091 61.400 -1.309 RESID 123 (Y): CB 35.102 35.102 38.130 -3.028 RESID 123 (Y): H 7.366 7.366 7.605 -0.239 RESID 124 (V): N 117.530 117.530 115.920 1.610 RESID 124 (V): HA 3.199 3.199 3.616 -0.417 RESID 124 (V): C 175.375 175.375 177.800 -2.425 RESID 124 (V): CA 64.583 64.583 65.892 -1.309 RESID 124 (V): CB 29.203 29.203 31.344 -2.141 RESID 124 (V): H 7.757 7.757 7.718 0.039 RESID 125 (S): N 114.023 114.023 114.735 -0.712 RESID 125 (S): HA 4.035 4.035 4.190 -0.155 RESID 125 (S): C 174.636 174.636 176.014 -1.378 RESID 125 (S): CA 58.885 58.885 60.676 -1.791 RESID 125 (S): CB 59.666 59.666 63.219 -3.554 RESID 125 (S): H 7.622 7.622 7.481 0.141 RESID 126 (H): N 119.457 119.457 120.868 -1.411 RESID 126 (H): HA 4.196 4.196 3.944 0.252 RESID 126 (H): C 172.942 172.942 177.556 -4.614 RESID 126 (H): CA 54.918 54.918 58.362 -3.444 RESID 126 (H): CB 26.079 26.079 29.517 -3.438 RESID 126 (H): H 8.067 8.067 8.042 0.025 RESID 127 (F): N 120.628 120.628 118.656 1.972 RESID 127 (F): HA 3.199 3.199 3.874 -0.675 RESID 127 (F): C 173.515 173.515 176.729 -3.214 RESID 127 (F): CA 60.681 60.681 59.526 1.155 RESID 127 (F): CB 36.367 36.367 38.674 -2.307 RESID 127 (F): H 9.083 9.083 8.329 0.754 RESID 128 (N): N 114.858 114.858 115.174 -0.316 RESID 128 (N): HA 4.078 4.078 4.140 -0.062 RESID 128 (N): C 175.338 175.338 176.488 -1.150 RESID 128 (N): CA 54.250 54.250 55.776 -1.526 RESID 128 (N): CB 36.021 36.021 37.842 -1.821 RESID 128 (N): H 7.858 7.858 7.695 0.163 RESID 129 (E): N 119.811 119.811 117.939 1.872 RESID 129 (E): HA 4.041 4.041 4.252 -0.211 RESID 129 (E): C 176.941 176.941 179.244 -2.303 RESID 129 (E): CA 56.632 56.632 58.023 -1.391 RESID 129 (E): CB 26.938 26.938 29.640 -2.702 RESID 129 (E): H 7.569 7.569 7.585 -0.016 RESID 130 (W): N 120.585 120.585 119.795 0.790 RESID 130 (W): HA 4.472 4.472 4.634 -0.162 RESID 130 (W): C 174.262 174.262 176.512 -2.250 RESID 130 (W): CA 54.673 54.673 56.903 -2.230 RESID 130 (W): CB 26.956 26.956 29.253 -2.297 RESID 130 (W): H 7.964 7.964 7.592 0.372 RESID 131 (A): N 120.522 120.522 118.742 1.780 RESID 131 (A): HA 3.947 3.947 4.525 -0.578 RESID 131 (A): C 172.489 172.489 175.480 -2.991 RESID 131 (A): CA 48.580 48.580 50.831 -2.251 RESID 131 (A): CB 16.539 16.539 19.295 -2.756 RESID 131 (A): H 8.114 8.114 7.203 0.911 RESID 132 (D): N 117.666 117.666 120.575 -2.909 RESID 132 (D): HA 4.206 4.206 4.471 -0.265 RESID 132 (D): C 173.779 173.779 177.182 -3.403 RESID 132 (D): CA 54.313 54.313 55.394 -1.081 RESID 132 (D): CB 39.456 39.456 40.681 -1.225 RESID 132 (D): H 6.768 6.768 7.826 -1.058 RESID 133 (G): N 114.922 114.922 112.591 2.331 RESID 133 (G): C 172.101 172.101 173.816 -1.715 RESID 133 (G): CA 42.509 42.509 44.797 -2.288 RESID 133 (G): H 8.645 8.645 8.433 0.212 RESID 134 (L): N 120.101 120.101 120.597 -0.496 RESID 134 (L): HA 4.462 4.462 4.590 -0.128 RESID 134 (L): C 174.098 174.098 175.232 -1.134 RESID 134 (L): CA 51.084 51.084 53.612 -2.528 RESID 134 (L): CB 40.509 40.509 44.214 -3.705 RESID 134 (L): H 8.049 8.049 7.380 0.669 RESID 135 (N): N 119.258 119.258 121.619 -2.361 RESID 135 (N): HA 4.639 4.639 4.801 -0.162 RESID 135 (N): C 170.564 170.564 174.230 -3.666 RESID 135 (N): CA 49.253 49.253 52.907 -3.654 RESID 135 (N): CB 33.618 33.618 38.511 -4.893 RESID 135 (N): H 8.567 8.567 8.891 -0.324 RESID 136 (V): N 125.460 125.460 125.604 -0.144 RESID 136 (V): HA 4.596 4.596 4.585 0.011 RESID 136 (V): C 175.318 175.318 176.566 -1.248 RESID 136 (V): CA 58.722 58.722 62.519 -3.797 RESID 136 (V): CB 29.299 29.299 32.155 -2.856 RESID 136 (V): H 7.660 7.660 8.402 -0.742 RESID 137 (I): N 122.021 122.021 121.165 0.856 RESID 137 (I): HA 4.428 4.428 4.738 -0.310 RESID 137 (I): C 173.943 173.943 175.012 -1.069 RESID 137 (I): CA 58.958 58.958 59.732 -0.774 RESID 137 (I): CB 36.169 36.169 38.520 -2.351 RESID 137 (I): H 9.151 9.151 9.082 0.069 RESID 138 (G): N 108.192 108.192 107.645 0.547 RESID 138 (G): CA 43.494 43.494 45.963 -2.469 RESID 138 (G): H 6.675 6.675 7.370 -0.695 RESID 139 (V): N 119.673 119.673 121.702 -2.029 RESID 139 (V): HA 5.320 5.320 4.837 0.483 RESID 139 (V): C 172.291 172.291 174.359 -2.068 RESID 139 (V): CA 58.209 58.209 61.672 -3.463 RESID 139 (V): CB 32.639 32.639 34.485 -1.846 RESID 139 (V): H 8.158 8.158 8.740 -0.582 RESID 140 (A): N 127.104 127.104 129.702 -2.598 RESID 140 (A): HA 4.596 4.596 4.883 -0.287 RESID 140 (A): C 171.057 171.057 174.448 -3.391 RESID 140 (A): CA 48.883 48.883 50.734 -1.851 RESID 140 (A): CB 21.428 21.428 22.410 -0.982 RESID 140 (A): H 9.145 9.145 9.184 -0.039 RESID 141 (R): N 118.828 118.828 118.411 0.417 RESID 141 (R): HA 2.740 2.740 3.900 -1.160 RESID 141 (R): C 173.524 173.524 176.400 -2.876 RESID 141 (R): CA 51.886 51.886 55.244 -3.358 RESID 141 (R): CB 28.454 28.454 30.950 -2.496 RESID 141 (R): H 7.759 7.759 8.338 -0.579 RESID 142 (D): N 125.557 125.557 119.858 5.699 RESID 142 (D): HA 3.779 3.779 4.272 -0.493 RESID 142 (D): C 169.292 169.292 175.854 -6.562 RESID 142 (D): CA 53.622 53.622 56.136 -2.514 RESID 142 (D): CB 37.080 37.080 40.202 -3.122 RESID 142 (D): H 9.087 9.087 8.766 0.321 RESID 143 (D): N 119.094 119.094 117.738 1.356 RESID 143 (D): HA 4.254 4.254 4.672 -0.418 RESID 143 (D): C 175.557 175.557 177.691 -2.134 RESID 143 (D): CA 49.079 49.079 54.053 -4.973 RESID 143 (D): CB 36.442 36.442 40.578 -4.136 RESID 143 (D): H 8.175 8.175 8.587 -0.412 RESID 144 (S): N 115.438 115.438 116.114 -0.676 RESID 144 (S): HA 3.745 3.745 4.135 -0.390 RESID 144 (S): C 172.820 172.820 174.572 -1.752 RESID 144 (S): CA 59.336 59.336 60.794 -1.458 RESID 144 (S): CB 60.839 60.839 63.069 -2.230 RESID 144 (S): H 7.742 7.742 8.018 -0.276 RESID 145 (E): N 119.631 119.631 119.085 0.546 RESID 145 (E): HA 4.319 4.319 4.080 0.239 RESID 145 (E): C 171.927 171.927 176.020 -4.093 RESID 145 (E): CA 52.084 52.084 55.386 -3.301 RESID 145 (E): CB 26.774 26.774 29.642 -2.868 RESID 145 (E): H 7.924 7.924 7.801 0.123 RESID 146 (V): N 118.791 118.791 120.742 -1.951 RESID 146 (V): HA 2.956 2.956 3.501 -0.545 RESID 146 (V): C 174.582 174.582 176.405 -1.823 RESID 146 (V): CA 64.078 64.078 66.152 -2.074 RESID 146 (V): CB 29.140 29.140 31.643 -2.503 RESID 146 (V): H 6.393 6.393 7.027 -0.634 RESID 147 (D): N 119.410 119.410 115.802 3.608 RESID 147 (D): HA 4.070 4.070 4.422 -0.352 RESID 147 (D): C 174.774 174.774 176.368 -1.594 RESID 147 (D): CA 54.322 54.322 56.047 -1.725 RESID 147 (D): CB 37.204 37.204 40.806 -3.602 RESID 147 (D): H 8.393 8.393 8.349 0.044 RESID 148 (K): N 119.422 119.422 117.031 2.391 RESID 148 (K): HA 3.951 3.951 4.461 -0.510 RESID 148 (K): C 176.410 176.410 178.848 -2.438 RESID 148 (K): CA 55.736 55.736 57.311 -1.575 RESID 148 (K): CB 29.576 29.576 33.026 -3.450 RESID 148 (K): H 7.078 7.078 7.133 -0.055 RESID 149 (W): N 118.168 118.168 122.172 -4.004 RESID 149 (W): HA 4.601 4.601 4.819 -0.218 RESID 149 (W): C 174.199 174.199 176.431 -2.232 RESID 149 (W): CA 53.795 53.795 56.115 -2.320 RESID 149 (W): CB 27.011 27.011 26.843 0.168 RESID 149 (W): H 7.914 7.914 7.632 0.282 RESID 150 (S): N 109.636 109.636 112.090 -2.454 RESID 150 (S): HA 4.242 4.242 4.574 -0.332 RESID 150 (S): C 170.173 170.173 173.472 -3.299 RESID 150 (S): CA 56.912 56.912 58.696 -1.784 RESID 150 (S): CB 62.087 62.087 64.706 -2.619 RESID 150 (S): H 7.814 7.814 8.210 -0.396 N HA C CA CB H RESID 3 (A): -3.776 -0.293 -1.018 -2.664 -3.846 -0.359 RESID 4 (K): -3.446 -0.204 -1.508 -2.033 -1.738 -0.111 RESID 5 (K): 6.413 -0.410 -1.261 -0.210 -6.090 1.388 RESID 6 (T): 10.749 0.336 -3.551 -0.481 -3.445 0.187 RESID 7 (L): 7.701 -0.067 ----- -3.347 -5.245 0.309 RESID 8 (I): 5.034 0.175 ----- -3.359 -3.098 0.859 RESID 9 (L): -1.793 0.536 ----- -3.999 -0.533 0.022 RESID 10 (Y): -8.072 0.438 ----- -2.069 0.060 -0.664 RESID 11 (Y): -5.229 0.160 ----- -5.067 0.874 0.074 RESID 14 (S): ----- ----- ----- -3.358 -2.335 ----- RESID 15 (G): -2.545 ----- ----- -1.839 ----- -0.961 RESID 17 (T): ----- -0.009 ----- 0.037 -4.540 ----- RESID 18 (K): ----- -1.154 -4.745 -2.480 -2.335 ----- RESID 19 (K): -0.499 -0.108 -1.253 -2.381 -2.134 -0.488 RESID 20 (M): 2.806 -0.025 -2.864 -3.934 -5.414 -0.245 RESID 21 (A): 1.961 -0.764 -2.035 -0.885 -3.293 0.514 RESID 22 (E): -1.739 -0.282 -2.351 -2.380 -2.791 0.259 RESID 23 (K): 3.650 -0.209 -1.600 -2.263 -2.606 0.327 RESID 24 (I): 2.173 -0.412 -2.628 -1.398 -2.733 0.626 RESID 25 (N): 1.762 -0.042 -3.331 -3.751 -0.486 0.362 RESID 26 (S): -0.998 -0.216 -3.351 -2.204 -2.831 -0.424 RESID 27 (E): 1.224 -0.216 -3.474 -2.441 -3.240 -0.296 RESID 28 (I): -3.571 -0.054 -2.585 -2.646 -3.364 -0.378 RESID 29 (K): 1.893 -0.185 -2.238 -1.498 -3.348 -0.103 RESID 30 (D): -2.745 0.018 -2.853 -1.681 -3.591 0.191 RESID 31 (S): 0.770 0.135 -2.783 -2.238 -2.221 0.363 RESID 32 (E): 2.102 0.073 -3.174 -2.748 -2.539 0.365 RESID 33 (L): 8.308 -0.137 -2.046 -1.828 -1.692 0.346 RESID 34 (K): 5.937 -0.170 -5.075 -1.893 -3.428 0.170 RESID 35 (E): 0.961 -0.810 -1.875 -2.464 -1.471 -0.364 RESID 36 (V): 0.296 -0.366 -3.619 -2.483 -3.257 0.229 RESID 37 (K): -0.480 0.190 ----- -1.896 -2.514 -0.993 RESID 38 (V): -1.300 0.122 -1.591 -1.702 -2.382 0.379 RESID 39 (S): 2.720 -0.529 -1.602 -2.279 -3.302 0.205 RESID 40 (E): 6.044 -0.034 -1.440 -0.893 -2.901 0.387 RESID 41 (G): 5.040 ----- ----- -2.012 ----- 0.239 RESID 44 (D): 0.181 ----- ----- ----- -2.059 0.278 RESID 45 (A): ----- -0.090 ----- -0.729 -1.244 ----- RESID 47 (M): ----- ----- ----- -1.243 -6.068 ----- RESID 48 (Y): 3.023 -0.103 -3.446 -1.824 -2.643 0.083 RESID 49 (K): -1.947 ----- ----- ----- ----- -0.768 RESID 50 (T): -0.614 ----- ----- ----- -2.618 -0.597 RESID 51 (S): -4.884 -1.064 -2.847 -2.547 -5.289 -0.467 RESID 54 (A): 3.235 0.156 ----- -0.567 -2.116 0.387 RESID 55 (L): -3.705 -0.001 ----- -1.644 -3.092 -0.609 RESID 58 (I): ----- -0.457 ----- 0.752 -3.153 ----- RESID 59 (Q): -4.372 -0.134 ----- -2.421 -1.139 -0.179 RESID 60 (G): -6.418 ----- ----- -2.149 ----- -0.653 RESID 61 (N): -2.803 -0.324 ----- -0.803 -2.116 0.292 RESID 64 (F): 1.052 -0.526 ----- -3.014 -3.510 0.690 RESID 65 (P): ----- -0.233 -2.771 -2.793 -3.149 ----- RESID 66 (E): 2.177 -0.114 -2.791 -3.083 -3.247 -0.332 RESID 67 (I): -0.642 0.380 -2.789 -2.862 -2.459 0.118 RESID 68 (Q): 1.101 -0.232 -2.050 -2.816 -6.106 -0.097 RESID 69 (L): 7.593 -0.451 -2.329 -2.216 -0.934 -0.278 RESID 70 (D): 3.976 -0.429 ----- -1.613 -5.284 -0.153 RESID 71 (N): -1.437 -0.375 -2.978 -1.732 -3.082 0.011 RESID 72 (I): -0.568 -0.294 -2.749 -3.618 -0.738 0.133 RESID 73 (D): 0.639 0.082 -1.843 -3.420 -4.660 -0.155 RESID 74 (Y): -3.549 -0.782 -1.463 3.486 -1.349 -1.223 RESID 75 (N): -7.429 -0.061 -2.616 -0.954 -5.545 0.082 RESID 76 (N): 0.430 -0.240 -2.733 -1.734 -3.091 0.321 RESID 77 (Y): -0.861 -0.340 -2.780 -1.417 -3.914 0.541 RESID 78 (D): 1.524 -0.170 -2.906 -0.273 -2.648 0.298 RESID 79 (L): 3.609 0.003 -3.877 -3.054 -4.095 -0.136 RESID 80 (I): 3.744 0.547 -2.642 -3.111 -2.525 -0.303 RESID 81 (L): -1.914 0.050 -2.953 -4.059 -2.235 0.299 RESID 82 (I): -0.664 -0.179 -2.258 -3.222 -2.710 0.203 RESID 83 (G): 7.525 ----- ----- -1.813 ----- 0.610 RESID 84 (S): 1.016 0.522 ----- -3.538 -0.718 -0.209 RESID 85 (P): ----- 0.506 -2.202 -3.278 -1.199 ----- RESID 86 (V): 1.769 0.065 -1.932 -2.265 -5.575 0.166 RESID 87 (W): 7.223 0.448 -1.843 -7.785 -5.188 1.100 RESID 88 (S): 5.486 -1.189 -2.912 -2.418 -4.376 0.780 RESID 89 (G): -9.323 ----- ----- -3.663 ----- -1.392 RESID 90 (Y): 3.960 -0.849 ----- -0.389 0.687 0.257 RESID 91 (P): ----- 0.471 -4.495 -4.639 -5.522 ----- RESID 92 (A): -0.773 -1.171 1.130 -1.799 -6.258 -0.401 RESID 93 (T): 3.376 -0.304 ----- 7.011 -3.481 -1.127 RESID 94 (P): ----- -0.321 ----- -1.219 -2.201 ----- RESID 95 (I): -6.984 -0.713 -1.292 -1.960 -3.134 -0.145 RESID 96 (K): 0.133 -1.474 -2.500 -0.230 -4.748 -1.148 RESID 97 (T): -4.963 -0.631 -3.412 -3.543 -2.716 -1.365 RESID 98 (L): -0.563 -0.468 -4.066 -2.262 -1.082 0.197 RESID 99 (L): 0.637 -0.271 -2.460 -2.390 -1.264 0.362 RESID 100 (D): 1.204 -0.252 -1.475 -2.511 -3.420 -0.002 RESID 101 (Q): 0.302 -0.158 -2.682 -2.517 -3.569 -0.092 RESID 102 (M): 1.043 -0.957 -3.905 -1.170 -0.808 -0.150 RESID 103 (K): -4.219 -0.317 -3.732 -1.823 -1.920 -1.198 RESID 104 (N): -0.796 -0.080 -1.836 -2.651 -4.174 0.441 RESID 105 (Y): -0.795 -0.146 -1.340 -3.604 -2.636 0.438 RESID 106 (R): 1.324 -0.082 ----- -1.796 -3.336 0.439 RESID 107 (G): ----- ----- ----- -2.272 ----- ----- RESID 108 (E): -2.081 -0.524 ----- -1.462 -3.829 -0.755 RESID 109 (V): 2.355 0.082 ----- -2.918 -2.635 -0.201 RESID 110 (A): 0.766 -0.627 ----- -2.251 -3.561 0.487 RESID 111 (S): -3.189 0.164 ----- -5.033 -3.756 -0.734 RESID 112 (F): 4.066 0.819 ----- -4.784 0.898 -0.406 RESID 113 (F): -4.117 0.898 -2.662 -5.402 -1.406 -0.802 RESID 114 (T): -1.122 0.412 -3.132 -4.913 -2.485 -0.113 RESID 115 (S): -1.118 -0.051 -1.513 -2.561 -4.236 0.237 RESID 116 (A): 3.766 -0.182 -2.425 -1.931 -3.176 0.546 RESID 117 (G): -2.027 ----- -3.282 -4.261 ----- -0.012 RESID 118 (T): 2.270 0.180 -1.750 -1.969 -2.656 0.854 RESID 119 (N): 0.436 -0.185 -0.874 -3.494 -5.574 0.746 RESID 120 (H): ----- -0.385 -2.623 -1.323 -2.875 ----- RESID 121 (K): -2.945 0.039 -1.817 -2.416 -2.388 -0.640 RESID 122 (A): 0.513 -0.020 -3.469 -2.636 -1.838 -0.103 RESID 123 (Y): -1.136 -0.488 ----- -1.309 -3.028 -0.239 RESID 124 (V): 1.610 -0.417 -2.425 -1.309 -2.141 0.039 RESID 125 (S): -0.712 -0.155 -1.378 -1.791 -3.554 0.141 RESID 126 (H): -1.411 0.252 -4.614 -3.444 -3.438 0.025 RESID 127 (F): 1.972 -0.675 -3.214 1.155 -2.307 0.754 RESID 128 (N): -0.316 -0.062 -1.150 -1.526 -1.821 0.163 RESID 129 (E): 1.872 -0.211 -2.303 -1.391 -2.702 -0.016 RESID 130 (W): 0.790 -0.162 -2.250 -2.230 -2.297 0.372 RESID 131 (A): 1.780 -0.578 -2.991 -2.251 -2.756 0.911 RESID 132 (D): -2.909 -0.265 -3.403 -1.081 -1.225 -1.058 RESID 133 (G): 2.331 ----- -1.715 -2.288 ----- 0.212 RESID 134 (L): -0.496 -0.128 -1.134 -2.528 -3.705 0.669 RESID 135 (N): -2.361 -0.162 -3.666 -3.654 -4.893 -0.324 RESID 136 (V): -0.144 0.011 -1.248 -3.797 -2.856 -0.742 RESID 137 (I): 0.856 -0.310 -1.069 -0.774 -2.351 0.069 RESID 138 (G): 0.547 ----- ----- -2.469 ----- -0.695 RESID 139 (V): -2.029 0.483 -2.068 -3.463 -1.846 -0.582 RESID 140 (A): -2.598 -0.287 -3.391 -1.851 -0.982 -0.039 RESID 141 (R): 0.417 -1.160 -2.876 -3.358 -2.496 -0.579 RESID 142 (D): 5.699 -0.493 -6.562 -2.514 -3.122 0.321 RESID 143 (D): 1.356 -0.418 -2.134 -4.973 -4.136 -0.412 RESID 144 (S): -0.676 -0.390 -1.752 -1.458 -2.230 -0.276 RESID 145 (E): 0.546 0.239 -4.093 -3.301 -2.868 0.123 RESID 146 (V): -1.951 -0.545 -1.823 -2.074 -2.503 -0.634 RESID 147 (D): 3.608 -0.352 -1.594 -1.725 -3.602 0.044 RESID 148 (K): 2.391 -0.510 -2.438 -1.575 -3.450 -0.055 RESID 149 (W): -4.004 -0.218 -2.232 -2.320 0.168 0.282 RESID 150 (S): -2.454 -0.332 -3.299 -1.784 -2.619 -0.396 DATA CS_STAT_INFO N RMS: 3.481 ppm Count: 124 Average Difference: -0.311 +/- 3.481 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 123 Average Difference: 0.201 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 2.742 ppm Count: 98 Average Difference: 2.531 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 2.732 ppm Count: 134 Average Difference: 2.242 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 3.219 ppm Count: 127 Average Difference: 2.878 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 124 Average Difference: 0.041 +/- 0.530 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.813 -0.397 RESID 2 (M): CA 52.847 52.847 55.885 -3.038 RESID 2 (M): CB 30.672 30.672 33.650 -2.978 RESID 3 (A): N 125.563 125.563 127.045 -1.482 RESID 3 (A): HA 4.372 4.372 4.507 -0.135 RESID 3 (A): C 174.728 174.728 176.055 -1.327 RESID 3 (A): CA 49.348 49.348 52.102 -2.754 RESID 3 (A): CB 16.935 16.935 19.934 -2.999 RESID 3 (A): H 8.342 8.342 8.242 0.100 RESID 4 (K): N 121.767 121.767 125.243 -3.476 RESID 4 (K): HA 4.230 4.230 4.234 -0.004 RESID 4 (K): C 174.577 174.577 176.270 -1.693 RESID 4 (K): CA 53.989 53.989 56.262 -2.273 RESID 4 (K): CB 31.555 31.555 32.089 -0.534 RESID 4 (K): H 8.500 8.500 8.531 -0.031 RESID 5 (K): N 129.654 129.654 124.449 5.205 RESID 5 (K): HA 4.526 4.526 4.847 -0.321 RESID 5 (K): C 174.731 174.731 176.615 -1.884 RESID 5 (K): CA 54.746 54.746 55.411 -0.665 RESID 5 (K): CB 29.894 29.894 34.995 -5.101 RESID 5 (K): H 10.035 10.035 7.998 2.037 RESID 6 (T): N 126.212 126.212 115.721 10.491 RESID 6 (T): HA 5.654 5.654 5.208 0.446 RESID 6 (T): C 169.897 169.897 173.043 -3.146 RESID 6 (T): CA 60.647 60.647 61.588 -0.941 RESID 6 (T): CB 68.152 68.152 71.644 -3.492 RESID 6 (T): H 8.557 8.557 8.294 0.263 RESID 7 (L): N 130.776 130.776 126.406 4.370 RESID 7 (L): HA 4.619 4.619 5.055 -0.436 RESID 7 (L): CA 50.096 50.096 53.400 -3.304 RESID 7 (L): CB 41.043 41.043 46.211 -5.168 RESID 7 (L): H 8.610 8.610 8.686 -0.076 RESID 8 (I): N 127.175 127.175 126.068 1.107 RESID 8 (I): HA 4.856 4.856 4.723 0.133 RESID 8 (I): CA 57.392 57.392 60.598 -3.206 RESID 8 (I): CB 36.864 36.864 39.059 -2.195 RESID 8 (I): H 9.263 9.263 8.899 0.364 RESID 9 (L): N 127.117 127.117 129.383 -2.266 RESID 9 (L): HA 5.696 5.696 5.577 0.119 RESID 9 (L): CA 49.952 49.952 53.496 -3.544 RESID 9 (L): CB 43.827 43.827 43.479 0.348 RESID 9 (L): H 9.262 9.262 9.114 0.148 RESID 10 (Y): N 113.544 113.544 120.470 -6.926 RESID 10 (Y): HA 5.531 5.531 5.391 0.140 RESID 10 (Y): CA 52.829 52.829 55.066 -2.237 RESID 10 (Y): CB 38.615 38.615 41.013 -2.398 RESID 10 (Y): H 7.425 7.425 8.368 -0.943 RESID 11 (Y): N 121.235 121.235 125.492 -4.257 RESID 11 (Y): HA 4.810 4.810 4.717 0.093 RESID 11 (Y): CA 53.889 53.889 57.428 -3.539 RESID 11 (Y): CB 40.467 40.467 40.380 0.087 RESID 11 (Y): H 7.781 7.781 8.137 -0.356 RESID 14 (S): CA 54.675 54.675 58.590 -3.915 RESID 14 (S): CB 61.621 61.621 64.582 -2.961 RESID 15 (G): N 110.420 110.420 111.397 -0.977 RESID 15 (G): CA 43.727 43.727 45.145 -1.418 RESID 15 (G): H 7.757 7.757 8.853 -1.096 RESID 17 (T): HA 4.122 4.122 4.184 -0.062 RESID 17 (T): CA 64.748 64.748 65.178 -0.430 RESID 17 (T): CB 64.532 64.532 68.624 -4.092 RESID 18 (K): HA 2.918 2.918 3.952 -1.034 RESID 18 (K): C 173.812 173.812 178.471 -4.659 RESID 18 (K): CA 57.003 57.003 59.913 -2.909 RESID 18 (K): CB 29.768 29.768 32.276 -2.508 RESID 19 (K): N 116.699 116.699 118.313 -1.614 RESID 19 (K): HA 3.948 3.948 3.915 0.033 RESID 19 (K): C 177.221 177.221 179.084 -1.863 RESID 19 (K): CA 56.421 56.421 59.178 -2.757 RESID 19 (K): CB 29.634 29.634 31.654 -2.020 RESID 19 (K): H 7.476 7.476 8.302 -0.826 RESID 20 (M): N 118.946 118.946 116.389 2.557 RESID 20 (M): HA 4.474 4.474 4.275 0.199 RESID 20 (M): C 173.826 173.826 176.136 -2.310 RESID 20 (M): CA 52.285 52.285 56.653 -4.368 RESID 20 (M): CB 26.921 26.921 32.359 -5.438 RESID 20 (M): H 7.457 7.457 7.891 -0.434 RESID 21 (A): N 123.375 123.375 120.167 3.208 RESID 21 (A): HA 3.552 3.552 4.066 -0.514 RESID 21 (A): C 176.542 176.542 179.200 -2.658 RESID 21 (A): CA 52.651 52.651 53.400 -0.749 RESID 21 (A): CB 16.282 16.282 19.255 -2.973 RESID 21 (A): H 8.549 8.549 7.534 1.015 RESID 22 (E): N 116.906 116.906 119.254 -2.348 RESID 22 (E): HA 3.673 3.673 3.933 -0.260 RESID 22 (E): C 176.658 176.658 179.092 -2.434 RESID 22 (E): CA 56.605 56.605 59.284 -2.679 RESID 22 (E): CB 26.649 26.649 29.561 -2.912 RESID 22 (E): H 8.085 8.085 8.282 -0.197 RESID 23 (K): N 123.301 123.301 119.938 3.363 RESID 23 (K): HA 3.820 3.820 4.006 -0.186 RESID 23 (K): C 177.363 177.363 179.083 -1.720 RESID 23 (K): CA 56.971 56.971 59.228 -2.257 RESID 23 (K): CB 29.531 29.531 32.065 -2.534 RESID 23 (K): H 7.703 7.703 8.186 -0.483 RESID 24 (I): N 121.894 121.894 117.808 4.086 RESID 24 (I): HA 3.296 3.296 3.738 -0.442 RESID 24 (I): C 174.944 174.944 178.109 -3.165 RESID 24 (I): CA 63.233 63.233 64.349 -1.116 RESID 24 (I): CB 34.744 34.744 37.293 -2.549 RESID 24 (I): H 8.458 8.458 7.782 0.676 RESID 25 (N): N 118.580 118.580 118.363 0.217 RESID 25 (N): HA 4.234 4.234 4.327 -0.093 RESID 25 (N): C 173.567 173.567 177.871 -4.304 RESID 25 (N): CA 52.324 52.324 56.266 -3.942 RESID 25 (N): CB 38.183 38.183 38.419 -0.236 RESID 25 (N): H 8.273 8.273 8.462 -0.189 RESID 26 (S): N 112.132 112.132 114.132 -2.000 RESID 26 (S): HA 4.148 4.148 4.390 -0.242 RESID 26 (S): C 172.083 172.083 175.122 -3.039 RESID 26 (S): CA 57.865 57.865 60.359 -2.494 RESID 26 (S): CB 60.816 60.816 62.900 -2.084 RESID 26 (S): H 7.444 7.444 7.918 -0.474 RESID 27 (E): N 120.080 120.080 118.507 1.573 RESID 27 (E): HA 4.100 4.100 4.436 -0.336 RESID 27 (E): C 173.647 173.647 176.131 -2.484 RESID 27 (E): CA 54.202 54.202 56.013 -1.811 RESID 27 (E): CB 26.884 26.884 30.404 -3.520 RESID 27 (E): H 7.453 7.453 7.668 -0.215 RESID 28 (I): N 118.759 118.759 122.127 -3.368 RESID 28 (I): HA 4.204 4.204 4.364 -0.160 RESID 28 (I): C 172.474 172.474 174.980 -2.506 RESID 28 (I): CA 57.747 57.747 59.992 -2.245 RESID 28 (I): CB 35.798 35.798 40.881 -5.083 RESID 28 (I): H 7.258 7.258 7.483 -0.225 RESID 29 (K): N 130.618 130.618 129.066 1.552 RESID 29 (K): HA 4.005 4.005 4.100 -0.095 RESID 29 (K): C 174.375 174.375 176.376 -2.001 RESID 29 (K): CA 55.659 55.659 57.988 -2.329 RESID 29 (K): CB 29.560 29.560 32.645 -3.086 RESID 29 (K): H 8.588 8.588 8.954 -0.366 RESID 30 (D): N 119.366 119.366 120.706 -1.340 RESID 30 (D): HA 4.402 4.402 4.316 0.086 RESID 30 (D): C 172.580 172.580 175.628 -3.048 RESID 30 (D): CA 53.624 53.624 55.458 -1.834 RESID 30 (D): CB 36.828 36.828 40.419 -3.591 RESID 30 (D): H 8.940 8.940 8.802 0.138 RESID 31 (S): N 114.035 114.035 113.131 0.904 RESID 31 (S): HA 4.781 4.781 4.744 0.037 RESID 31 (S): C 171.136 171.136 174.703 -3.567 RESID 31 (S): CA 55.638 55.638 58.975 -3.337 RESID 31 (S): CB 62.388 62.388 64.491 -2.103 RESID 31 (S): H 8.030 8.030 7.773 0.257 RESID 32 (E): N 121.406 121.406 118.983 2.423 RESID 32 (E): HA 4.735 4.735 4.585 0.150 RESID 32 (E): C 171.205 171.205 174.318 -3.113 RESID 32 (E): CA 52.069 52.069 55.825 -3.756 RESID 32 (E): CB 30.890 30.890 33.902 -3.012 RESID 32 (E): H 8.188 8.188 8.483 -0.295 RESID 33 (L): N 126.143 126.143 122.161 3.982 RESID 33 (L): HA 5.285 5.285 5.051 0.234 RESID 33 (L): C 173.401 173.401 175.819 -2.418 RESID 33 (L): CA 51.334 51.334 54.389 -3.055 RESID 33 (L): CB 43.623 43.623 44.788 -1.165 RESID 33 (L): H 8.627 8.627 8.601 0.026 RESID 34 (K): N 127.122 127.122 126.280 0.842 RESID 34 (K): HA 4.599 4.599 4.758 -0.159 RESID 34 (K): C 169.644 169.644 175.257 -5.613 RESID 34 (K): CA 52.353 52.353 54.766 -2.413 RESID 34 (K): CB 34.172 34.172 35.801 -1.629 RESID 34 (K): H 9.399 9.399 8.901 0.498 RESID 35 (E): N 122.766 122.766 124.822 -2.056 RESID 35 (E): HA 3.358 3.358 4.158 -0.800 RESID 35 (E): C 172.875 172.875 175.988 -3.113 RESID 35 (E): CA 52.640 52.640 55.677 -3.037 RESID 35 (E): CB 29.268 29.268 30.014 -0.746 RESID 35 (E): H 8.166 8.166 8.555 -0.389 RESID 36 (V): N 126.674 126.674 121.569 5.105 RESID 36 (V): HA 3.861 3.861 4.148 -0.287 RESID 36 (V): C 171.451 171.451 176.166 -4.715 RESID 36 (V): CA 59.537 59.537 61.300 -1.763 RESID 36 (V): CB 29.689 29.689 32.892 -3.203 RESID 36 (V): H 8.632 8.632 7.674 0.958 RESID 37 (K): N 126.181 126.181 121.642 4.539 RESID 37 (K): HA 4.939 4.939 4.736 0.203 RESID 37 (K): CA 52.179 52.179 53.675 -1.496 RESID 37 (K): CB 32.898 32.898 36.615 -3.717 RESID 37 (K): H 7.867 7.867 8.408 -0.541 RESID 38 (V): N 113.540 113.540 116.427 -2.887 RESID 38 (V): HA 4.686 4.686 4.762 -0.076 RESID 38 (V): C 173.633 173.633 175.739 -2.106 RESID 38 (V): CA 57.284 57.284 60.141 -2.857 RESID 38 (V): CB 31.964 31.964 33.926 -1.962 RESID 38 (V): H 8.389 8.389 8.535 -0.146 RESID 39 (S): N 118.860 118.860 117.358 1.502 RESID 39 (S): HA 4.194 4.194 4.736 -0.542 RESID 39 (S): C 173.059 173.059 173.797 -0.738 RESID 39 (S): CA 56.227 56.227 57.732 -1.505 RESID 39 (S): CB 60.771 60.771 64.565 -3.794 RESID 39 (S): H 8.668 8.668 8.288 0.380 RESID 40 (E): N 125.769 125.769 119.616 6.153 RESID 40 (E): HA 4.157 4.157 4.588 -0.431 RESID 40 (E): C 174.484 174.484 174.752 -0.268 RESID 40 (E): CA 55.550 55.550 55.247 0.303 RESID 40 (E): CB 27.054 27.054 31.796 -4.742 RESID 40 (E): H 8.878 8.878 8.235 0.643 RESID 41 (G): N 112.165 112.165 106.350 5.815 RESID 41 (G): CA 42.707 42.707 46.142 -3.435 RESID 41 (G): H 8.743 8.743 8.468 0.275 RESID 44 (D): N 122.324 122.324 118.096 4.228 RESID 44 (D): CB 42.156 42.156 40.050 2.106 RESID 44 (D): H 7.918 7.918 8.237 -0.319 RESID 45 (A): HA 4.062 4.062 3.923 0.139 RESID 45 (A): CA 51.410 51.410 53.058 -1.648 RESID 45 (A): CB 16.376 16.376 17.948 -1.572 RESID 47 (M): CA 54.118 54.118 57.404 -3.286 RESID 47 (M): CB 27.527 27.527 34.273 -6.746 RESID 48 (Y): N 120.075 120.075 116.418 3.657 RESID 48 (Y): HA 4.154 4.154 4.681 -0.527 RESID 48 (Y): C 172.217 172.217 175.597 -3.380 RESID 48 (Y): CA 57.377 57.377 58.686 -1.309 RESID 48 (Y): CB 34.496 34.496 39.877 -5.381 RESID 48 (Y): H 7.810 7.810 8.142 -0.332 RESID 49 (K): N 118.369 118.369 120.336 -1.967 RESID 49 (K): H 8.116 8.116 8.310 -0.194 RESID 50 (T): N 116.979 116.979 115.992 0.987 RESID 50 (T): CB 66.373 66.373 67.521 -1.148 RESID 50 (T): H 7.741 7.741 8.036 -0.295 RESID 51 (S): N 116.155 116.155 118.859 -2.704 RESID 51 (S): HA 3.771 3.771 4.735 -0.964 RESID 51 (S): C 170.563 170.563 173.745 -3.182 RESID 51 (S): CA 54.840 54.840 57.814 -2.974 RESID 51 (S): CB 60.318 60.318 65.069 -4.751 RESID 51 (S): H 7.853 7.853 7.753 0.100 RESID 54 (A): N 123.234 123.234 121.376 1.858 RESID 54 (A): HA 4.248 4.248 4.642 -0.394 RESID 54 (A): CA 51.268 51.268 52.228 -0.960 RESID 54 (A): CB 16.434 16.434 20.112 -3.678 RESID 54 (A): H 8.207 8.207 8.153 0.054 RESID 55 (L): N 118.603 118.603 119.799 -1.196 RESID 55 (L): HA 3.940 3.940 4.588 -0.648 RESID 55 (L): CA 54.711 54.711 54.715 -0.005 RESID 55 (L): CB 38.913 38.913 42.379 -3.466 RESID 55 (L): H 7.960 7.960 8.087 -0.127 RESID 58 (I): HA 3.676 3.676 4.055 -0.379 RESID 58 (I): CA 61.494 61.494 62.307 -0.813 RESID 58 (I): CB 36.054 36.054 39.595 -3.541 RESID 59 (Q): N 117.579 117.579 120.208 -2.629 RESID 59 (Q): HA 4.133 4.133 4.477 -0.344 RESID 59 (Q): CA 54.009 54.009 54.995 -0.986 RESID 59 (Q): CB 26.651 26.651 29.171 -2.520 RESID 59 (Q): H 8.268 8.268 8.368 -0.100 RESID 60 (G): N 107.308 107.308 112.439 -5.131 RESID 60 (G): CA 42.979 42.979 45.065 -2.086 RESID 60 (G): H 7.780 7.780 8.833 -1.053 RESID 61 (N): N 117.747 117.747 121.537 -3.790 RESID 61 (N): HA 4.534 4.534 4.826 -0.292 RESID 61 (N): CA 51.235 51.235 53.002 -1.767 RESID 61 (N): CB 36.424 36.424 39.261 -2.837 RESID 61 (N): H 8.108 8.108 8.295 -0.187 RESID 64 (F): N 120.102 120.102 114.179 5.923 RESID 64 (F): HA 4.379 4.379 4.890 -0.511 RESID 64 (F): CA 51.748 51.748 55.526 -3.777 RESID 64 (F): CB 35.275 35.275 39.469 -4.194 RESID 64 (F): H 8.300 8.300 7.403 0.897 RESID 65 (P): HA 4.335 4.335 4.598 -0.263 RESID 65 (P): C 173.870 173.870 176.622 -2.752 RESID 65 (P): CA 60.017 60.017 62.688 -2.671 RESID 65 (P): CB 29.635 29.635 33.078 -3.443 RESID 66 (E): N 121.258 121.258 118.773 2.485 RESID 66 (E): HA 4.234 4.234 4.320 -0.086 RESID 66 (E): C 173.981 173.981 176.146 -2.165 RESID 66 (E): CA 53.787 53.787 56.543 -2.756 RESID 66 (E): CB 27.775 27.775 30.801 -3.026 RESID 66 (E): H 8.316 8.316 8.659 -0.343 RESID 67 (I): N 114.290 114.290 114.162 0.128 RESID 67 (I): HA 5.129 5.129 4.860 0.269 RESID 67 (I): C 172.700 172.700 174.896 -2.196 RESID 67 (I): CA 56.439 56.439 58.953 -2.514 RESID 67 (I): CB 39.159 39.159 41.382 -2.223 RESID 67 (I): H 8.366 8.366 8.209 0.157 RESID 68 (Q): N 121.422 121.422 119.125 2.297 RESID 68 (Q): HA 4.501 4.501 4.674 -0.173 RESID 68 (Q): C 171.675 171.675 174.362 -2.687 RESID 68 (Q): CA 52.273 52.273 55.141 -2.868 RESID 68 (Q): CB 27.143 27.143 32.273 -5.130 RESID 68 (Q): H 8.737 8.737 8.349 0.388 RESID 69 (L): N 125.311 125.311 117.637 7.674 RESID 69 (L): HA 4.506 4.506 4.799 -0.293 RESID 69 (L): C 172.634 172.634 174.923 -2.289 RESID 69 (L): CA 51.759 51.759 53.973 -2.214 RESID 69 (L): CB 42.404 42.404 43.562 -1.158 RESID 69 (L): H 8.051 8.051 8.166 -0.115 RESID 70 (D): N 122.763 122.763 120.142 2.621 RESID 70 (D): HA 4.423 4.423 4.598 -0.175 RESID 70 (D): CA 51.610 51.610 54.318 -2.708 RESID 70 (D): CB 38.717 38.717 41.930 -3.213 RESID 70 (D): H 8.313 8.313 8.380 -0.067 RESID 71 (N): N 117.413 117.413 118.593 -1.180 RESID 71 (N): HA 4.337 4.337 4.654 -0.317 RESID 71 (N): C 171.770 171.770 174.441 -2.671 RESID 71 (N): CA 51.491 51.491 53.156 -1.665 RESID 71 (N): CB 35.326 35.326 38.082 -2.756 RESID 71 (N): H 8.407 8.407 8.486 -0.079 RESID 72 (I): N 123.752 123.752 124.810 -1.058 RESID 72 (I): HA 3.940 3.940 4.151 -0.211 RESID 72 (I): C 171.621 171.621 174.806 -3.185 RESID 72 (I): CA 57.332 57.332 61.107 -3.775 RESID 72 (I): CB 38.489 38.489 38.590 -0.101 RESID 72 (I): H 7.639 7.639 7.583 0.056 RESID 73 (D): N 125.252 125.252 126.806 -1.554 RESID 73 (D): HA 4.625 4.625 4.599 0.026 RESID 73 (D): C 174.034 174.034 176.549 -2.515 RESID 73 (D): CA 49.203 49.203 52.757 -3.554 RESID 73 (D): CB 37.024 37.024 42.191 -5.167 RESID 73 (D): H 8.394 8.394 8.691 -0.297 RESID 74 (Y): N 123.108 123.108 125.373 -2.265 RESID 74 (Y): HA 3.878 3.878 4.362 -0.484 RESID 74 (Y): C 173.637 173.637 177.519 -3.882 RESID 74 (Y): CA 59.474 59.474 59.922 -0.449 RESID 74 (Y): CB 34.722 34.722 37.916 -3.193 RESID 74 (Y): H 7.392 7.392 8.549 -1.157 RESID 75 (N): N 109.422 109.422 116.838 -7.416 RESID 75 (N): HA 4.926 4.926 4.690 0.236 RESID 75 (N): C 172.574 172.574 176.140 -3.566 RESID 75 (N): CA 52.761 52.761 55.434 -2.673 RESID 75 (N): CB 35.617 35.617 38.317 -2.700 RESID 75 (N): H 8.058 8.058 8.131 -0.073 RESID 76 (N): N 117.422 117.422 116.125 1.297 RESID 76 (N): HA 4.455 4.455 4.502 -0.047 RESID 76 (N): C 171.132 171.132 174.243 -3.111 RESID 76 (N): CA 51.167 51.167 54.576 -3.409 RESID 76 (N): CB 35.728 35.728 38.714 -2.986 RESID 76 (N): H 7.768 7.768 7.843 -0.075 RESID 77 (Y): N 116.873 116.873 115.008 1.865 RESID 77 (Y): HA 4.363 4.363 4.568 -0.205 RESID 77 (Y): C 172.175 172.175 174.477 -2.302 RESID 77 (Y): CA 55.364 55.364 57.955 -2.591 RESID 77 (Y): CB 37.165 37.165 41.195 -4.030 RESID 77 (Y): H 7.825 7.825 7.705 0.120 RESID 78 (D): N 121.271 121.271 118.816 2.455 RESID 78 (D): HA 4.805 4.805 4.940 -0.135 RESID 78 (D): C 172.641 172.641 175.270 -2.629 RESID 78 (D): CA 53.255 53.255 53.946 -0.691 RESID 78 (D): CB 41.075 41.075 44.309 -3.234 RESID 78 (D): H 9.058 9.058 8.716 0.342 RESID 79 (L): N 122.985 122.985 120.282 2.703 RESID 79 (L): HA 5.114 5.114 5.212 -0.098 RESID 79 (L): C 170.721 170.721 174.993 -4.272 RESID 79 (L): CA 51.316 51.316 54.011 -2.695 RESID 79 (L): CB 42.342 42.342 46.392 -4.051 RESID 79 (L): H 7.893 7.893 8.183 -0.290 RESID 80 (I): N 126.364 126.364 122.655 3.709 RESID 80 (I): HA 5.089 5.089 4.754 0.335 RESID 80 (I): C 171.580 171.580 174.439 -2.859 RESID 80 (I): CA 57.417 57.417 60.345 -2.928 RESID 80 (I): CB 38.136 38.136 40.393 -2.257 RESID 80 (I): H 8.717 8.717 8.792 -0.075 RESID 81 (L): N 126.199 126.199 128.068 -1.869 RESID 81 (L): HA 5.135 5.135 5.144 -0.009 RESID 81 (L): C 172.979 172.979 175.783 -2.804 RESID 81 (L): CA 49.633 49.633 53.766 -4.133 RESID 81 (L): CB 42.159 42.159 43.790 -1.631 RESID 81 (L): H 9.230 9.230 9.085 0.145 RESID 82 (I): N 120.505 120.505 122.169 -1.664 RESID 82 (I): HA 4.916 4.916 5.068 -0.152 RESID 82 (I): C 173.011 173.011 174.527 -1.516 RESID 82 (I): CA 56.828 56.828 59.891 -3.063 RESID 82 (I): CB 38.068 38.068 41.560 -3.492 RESID 82 (I): H 8.796 8.796 8.965 -0.169 RESID 83 (G): N 120.857 120.857 113.394 7.463 RESID 83 (G): CA 40.803 40.803 43.382 -2.579 RESID 83 (G): H 9.525 9.525 8.916 0.609 RESID 84 (S): N 116.007 116.007 117.359 -1.352 RESID 84 (S): HA 5.476 5.476 5.159 0.317 RESID 84 (S): CA 51.937 51.937 55.845 -3.908 RESID 84 (S): CB 64.533 64.533 64.715 -0.182 RESID 84 (S): H 7.617 7.617 7.640 -0.023 RESID 85 (P): HA 5.201 5.201 4.733 0.468 RESID 85 (P): C 173.574 173.574 175.736 -2.162 RESID 85 (P): CA 59.488 59.488 62.416 -2.928 RESID 85 (P): CB 31.140 31.140 32.840 -1.700 RESID 86 (V): N 117.603 117.603 116.557 1.046 RESID 86 (V): HA 4.373 4.373 4.514 -0.141 RESID 86 (V): C 172.777 172.777 174.974 -2.197 RESID 86 (V): CA 59.603 59.603 62.142 -2.539 RESID 86 (V): CB 29.573 29.573 35.247 -5.674 RESID 86 (V): H 8.194 8.194 8.290 -0.096 RESID 87 (W): N 131.187 131.187 123.337 7.850 RESID 87 (W): HA 5.198 5.198 5.049 0.149 RESID 87 (W): C 173.295 173.295 174.861 -1.566 RESID 87 (W): CA 50.784 50.784 58.149 -7.365 RESID 87 (W): CB 27.746 27.746 32.493 -4.747 RESID 87 (W): H 9.637 9.637 8.503 1.134 RESID 88 (S): N 119.829 119.829 110.868 8.961 RESID 88 (S): HA 3.986 3.986 4.782 -0.796 RESID 88 (S): C 172.375 172.375 174.275 -1.900 RESID 88 (S): CA 55.932 55.932 57.869 -1.937 RESID 88 (S): CB 59.178 59.178 65.707 -6.529 RESID 88 (S): H 9.272 9.272 7.971 1.301 RESID 89 (G): N 101.498 101.498 110.614 -9.116 RESID 89 (G): CA 42.671 42.671 45.736 -3.065 RESID 89 (G): H 7.463 7.463 8.562 -1.099 RESID 90 (Y): N 121.064 121.064 117.492 3.572 RESID 90 (Y): HA 4.216 4.216 5.082 -0.866 RESID 90 (Y): CA 54.090 54.090 54.354 -0.264 RESID 90 (Y): CB 37.195 37.195 35.945 1.250 RESID 90 (Y): H 8.064 8.064 8.215 -0.151 RESID 91 (P): HA 4.932 4.932 4.567 0.365 RESID 91 (P): C 171.019 171.019 177.038 -6.019 RESID 91 (P): CA 58.994 58.994 64.587 -5.593 RESID 91 (P): CB 26.493 26.493 32.835 -6.342 RESID 92 (A): N 119.893 119.893 122.368 -2.475 RESID 92 (A): HA 3.451 3.451 4.585 -1.134 RESID 92 (A): C 176.477 176.477 177.358 -0.881 RESID 92 (A): CA 49.567 49.567 52.104 -2.537 RESID 92 (A): CB 15.801 15.801 20.090 -4.288 RESID 92 (A): H 7.278 7.278 8.372 -1.094 RESID 93 (T): N 112.992 112.992 110.859 2.133 RESID 93 (T): HA 4.462 4.462 4.718 -0.256 RESID 93 (T): CA 66.871 66.871 59.713 7.158 RESID 93 (T): CB 64.362 64.362 68.281 -3.919 RESID 93 (T): H 6.861 6.861 8.178 -1.317 RESID 94 (P): HA 3.866 3.866 4.118 -0.252 RESID 94 (P): CA 63.021 63.021 63.450 -0.429 RESID 94 (P): CB 29.279 29.279 31.728 -2.449 RESID 95 (I): N 111.298 111.298 119.134 -7.836 RESID 95 (I): HA 3.623 3.623 4.362 -0.739 RESID 95 (I): C 174.264 174.264 175.143 -0.879 RESID 95 (I): CA 57.448 57.448 58.857 -1.409 RESID 95 (I): CB 31.929 31.929 36.408 -4.479 RESID 95 (I): H 7.974 7.974 8.006 -0.032 RESID 96 (K): N 123.045 123.045 120.858 2.187 RESID 96 (K): HA 3.112 3.112 4.559 -1.447 RESID 96 (K): C 174.590 174.590 177.690 -3.100 RESID 96 (K): CA 57.145 57.145 57.182 -0.037 RESID 96 (K): CB 28.845 28.845 34.457 -5.612 RESID 96 (K): H 6.958 6.958 7.420 -0.462 RESID 97 (T): N 113.412 113.412 116.360 -2.948 RESID 97 (T): HA 3.461 3.461 4.061 -0.600 RESID 97 (T): C 173.247 173.247 175.803 -2.556 RESID 97 (T): CA 62.809 62.809 65.870 -3.061 RESID 97 (T): CB 65.654 65.654 68.437 -2.783 RESID 97 (T): H 6.366 6.366 7.807 -1.441 RESID 98 (L): N 121.201 121.201 121.729 -0.528 RESID 98 (L): HA 3.634 3.634 4.042 -0.408 RESID 98 (L): C 174.590 174.590 178.922 -4.332 RESID 98 (L): CA 55.621 55.621 57.472 -1.851 RESID 98 (L): CB 39.895 39.895 40.954 -1.059 RESID 98 (L): H 7.554 7.554 7.828 -0.274 RESID 99 (L): N 118.677 118.677 118.603 0.074 RESID 99 (L): HA 3.702 3.702 3.916 -0.214 RESID 99 (L): C 177.457 177.457 179.386 -1.929 RESID 99 (L): CA 55.179 55.179 57.337 -2.158 RESID 99 (L): CB 38.988 38.988 40.101 -1.113 RESID 99 (L): H 8.160 8.160 7.894 0.266 RESID 100 (D): N 118.914 118.914 118.228 0.686 RESID 100 (D): HA 4.229 4.229 4.393 -0.164 RESID 100 (D): C 176.585 176.585 177.823 -1.238 RESID 100 (D): CA 54.516 54.516 56.956 -2.439 RESID 100 (D): CB 37.579 37.579 40.971 -3.392 RESID 100 (D): H 7.872 7.872 7.777 0.095 RESID 101 (Q): N 118.135 118.135 115.781 2.354 RESID 101 (Q): HA 4.160 4.160 4.428 -0.268 RESID 101 (Q): C 174.601 174.601 176.647 -2.046 RESID 101 (Q): CA 54.960 54.960 56.383 -1.423 RESID 101 (Q): CB 25.550 25.550 30.176 -4.626 RESID 101 (Q): H 7.673 7.673 7.799 -0.126 RESID 102 (M): N 118.420 118.420 118.483 -0.063 RESID 102 (M): HA 3.826 3.826 4.595 -0.769 RESID 102 (M): C 172.780 172.780 176.241 -3.461 RESID 102 (M): CA 53.428 53.428 54.490 -1.062 RESID 102 (M): CB 31.221 31.221 32.429 -1.208 RESID 102 (M): H 7.462 7.462 7.569 -0.107 RESID 103 (K): N 116.066 116.066 120.473 -4.407 RESID 103 (K): HA 3.920 3.920 4.271 -0.351 RESID 103 (K): C 173.922 173.922 176.914 -2.992 RESID 103 (K): CA 56.282 56.282 57.651 -1.369 RESID 103 (K): CB 29.491 29.491 32.204 -2.713 RESID 103 (K): H 6.875 6.875 8.568 -1.693 RESID 104 (N): N 114.987 114.987 116.651 -1.664 RESID 104 (N): HA 4.741 4.741 4.910 -0.169 RESID 104 (N): C 172.587 172.587 174.343 -1.756 RESID 104 (N): CA 50.469 50.469 52.599 -2.130 RESID 104 (N): CB 35.822 35.822 39.443 -3.621 RESID 104 (N): H 8.517 8.517 8.413 0.104 RESID 105 (Y): N 122.755 122.755 120.037 2.718 RESID 105 (Y): HA 4.575 4.575 4.707 -0.132 RESID 105 (Y): C 174.260 174.260 175.463 -1.203 RESID 105 (Y): CA 55.493 55.493 57.949 -2.456 RESID 105 (Y): CB 36.064 36.064 39.727 -3.663 RESID 105 (Y): H 8.287 8.287 7.611 0.676 RESID 106 (R): N 128.905 128.905 119.762 9.143 RESID 106 (R): HA 4.273 4.273 4.540 -0.267 RESID 106 (R): CA 53.021 53.021 55.817 -2.796 RESID 106 (R): CB 28.130 28.130 31.984 -3.854 RESID 106 (R): H 8.841 8.841 8.784 0.057 RESID 107 (G): CA 42.497 42.497 44.575 -2.078 RESID 108 (E): N 116.989 116.989 122.186 -5.197 RESID 108 (E): HA 4.631 4.631 4.624 0.007 RESID 108 (E): CA 53.676 53.676 55.321 -1.645 RESID 108 (E): CB 30.402 30.402 32.095 -1.693 RESID 108 (E): H 7.536 7.536 8.378 -0.842 RESID 109 (V): N 123.416 123.416 127.786 -4.370 RESID 109 (V): HA 5.321 5.321 4.838 0.483 RESID 109 (V): CA 57.443 57.443 60.696 -3.253 RESID 109 (V): CB 32.661 32.661 33.292 -0.631 RESID 109 (V): H 8.955 8.955 8.933 0.022 RESID 110 (A): N 127.975 127.975 130.121 -2.146 RESID 110 (A): HA 4.677 4.677 5.045 -0.368 RESID 110 (A): CA 47.441 47.441 49.010 -1.569 RESID 110 (A): CB 18.416 18.416 21.956 -3.541 RESID 110 (A): H 8.860 8.860 8.434 0.426 RESID 111 (S): N 110.482 110.482 115.261 -4.779 RESID 111 (S): HA 5.502 5.502 5.539 -0.037 RESID 111 (S): CA 51.630 51.630 57.373 -5.743 RESID 111 (S): CB 62.267 62.267 65.450 -3.183 RESID 111 (S): H 7.484 7.484 7.878 -0.394 RESID 112 (F): N 125.082 125.082 122.253 2.829 RESID 112 (F): HA 6.448 6.448 6.067 0.381 RESID 112 (F): CA 50.434 50.434 55.456 -5.022 RESID 112 (F): CB 40.500 40.500 41.707 -1.207 RESID 112 (F): H 8.025 8.025 8.769 -0.744 RESID 113 (F): N 115.872 115.872 119.635 -3.763 RESID 113 (F): HA 5.924 5.924 5.134 0.790 RESID 113 (F): C 173.293 173.293 174.375 -1.082 RESID 113 (F): CA 50.468 50.468 55.348 -4.880 RESID 113 (F): CB 38.393 38.393 42.381 -3.988 RESID 113 (F): H 7.391 7.391 8.366 -0.975 RESID 114 (T): N 108.721 108.721 109.500 -0.779 RESID 114 (T): HA 4.933 4.933 4.363 0.570 RESID 114 (T): C 171.891 171.891 174.441 -2.550 RESID 114 (T): CA 56.815 56.815 61.843 -5.028 RESID 114 (T): CB 67.899 67.899 69.488 -1.589 RESID 114 (T): H 7.951 7.951 8.749 -0.798 RESID 115 (S): N 115.159 115.159 117.164 -2.005 RESID 115 (S): HA 4.608 4.608 4.687 -0.079 RESID 115 (S): C 171.403 171.403 174.037 -2.634 RESID 115 (S): CA 55.570 55.570 58.092 -2.522 RESID 115 (S): CB 61.418 61.418 63.539 -2.121 RESID 115 (S): H 8.229 8.229 8.148 0.081 RESID 116 (A): N 127.211 127.211 124.246 2.965 RESID 116 (A): HA 4.456 4.456 4.915 -0.459 RESID 116 (A): C 175.758 175.758 178.450 -2.692 RESID 116 (A): CA 49.816 49.816 51.653 -1.837 RESID 116 (A): CB 16.831 16.831 17.420 -0.589 RESID 116 (A): H 8.813 8.813 7.704 1.109 RESID 117 (G): N 108.099 108.099 108.491 -0.392 RESID 117 (G): C 171.805 171.805 175.415 -3.610 RESID 117 (G): CA 42.869 42.869 46.843 -3.974 RESID 117 (G): H 8.685 8.685 7.791 0.894 RESID 118 (T): N 111.284 111.284 112.307 -1.023 RESID 118 (T): HA 4.343 4.343 4.264 0.079 RESID 118 (T): C 171.769 171.769 172.948 -1.179 RESID 118 (T): CA 58.933 58.933 61.410 -2.477 RESID 118 (T): CB 67.304 67.304 69.708 -2.404 RESID 118 (T): H 7.998 7.998 8.075 -0.077 RESID 119 (N): N 120.253 120.253 119.011 1.242 RESID 119 (N): HA 4.703 4.703 4.992 -0.289 RESID 119 (N): C 172.353 172.353 173.516 -1.163 RESID 119 (N): CA 50.228 50.228 53.142 -2.914 RESID 119 (N): CB 35.376 35.376 41.331 -5.955 RESID 119 (N): H 8.381 8.381 7.832 0.549 RESID 120 (H): HA 4.086 4.086 4.645 -0.559 RESID 120 (H): C 173.395 173.395 176.071 -2.676 RESID 120 (H): CA 55.139 55.139 57.265 -2.126 RESID 120 (H): CB 28.422 28.422 31.514 -3.092 RESID 121 (K): N 119.527 119.527 119.637 -0.110 RESID 121 (K): HA 3.780 3.780 3.707 0.073 RESID 121 (K): C 176.053 176.053 178.279 -2.226 RESID 121 (K): CA 56.963 56.963 59.837 -2.874 RESID 121 (K): CB 29.660 29.660 32.272 -2.612 RESID 121 (K): H 8.106 8.106 8.545 -0.439 RESID 122 (A): N 121.585 121.585 121.001 0.584 RESID 122 (A): HA 3.721 3.721 3.657 0.064 RESID 122 (A): C 175.128 175.128 178.632 -3.504 RESID 122 (A): CA 51.591 51.591 54.349 -2.758 RESID 122 (A): CB 15.704 15.704 18.083 -2.379 RESID 122 (A): H 7.702 7.702 8.166 -0.464 RESID 123 (Y): N 118.803 118.803 120.194 -1.391 RESID 123 (Y): HA 3.366 3.366 4.159 -0.793 RESID 123 (Y): CA 60.091 60.091 60.912 -0.821 RESID 123 (Y): CB 35.102 35.102 38.323 -3.221 RESID 123 (Y): H 7.366 7.366 7.625 -0.259 RESID 124 (V): N 117.530 117.530 119.080 -1.550 RESID 124 (V): HA 3.199 3.199 3.530 -0.331 RESID 124 (V): C 175.375 175.375 178.309 -2.934 RESID 124 (V): CA 64.583 64.583 67.184 -2.601 RESID 124 (V): CB 29.203 29.203 30.392 -1.189 RESID 124 (V): H 7.757 7.757 7.560 0.197 RESID 125 (S): N 114.023 114.023 115.501 -1.478 RESID 125 (S): HA 4.035 4.035 4.034 0.001 RESID 125 (S): C 174.636 174.636 176.843 -2.207 RESID 125 (S): CA 58.885 58.885 61.985 -3.100 RESID 125 (S): CB 59.666 59.666 62.785 -3.119 RESID 125 (S): H 7.622 7.622 7.788 -0.166 RESID 126 (H): N 119.457 119.457 121.107 -1.650 RESID 126 (H): HA 4.196 4.196 4.169 0.027 RESID 126 (H): C 172.942 172.942 177.513 -4.571 RESID 126 (H): CA 54.918 54.918 58.123 -3.205 RESID 126 (H): CB 26.079 26.079 29.543 -3.464 RESID 126 (H): H 8.067 8.067 8.029 0.038 RESID 127 (F): N 120.628 120.628 119.917 0.711 RESID 127 (F): HA 3.199 3.199 3.861 -0.662 RESID 127 (F): C 173.515 173.515 177.638 -4.123 RESID 127 (F): CA 60.681 60.681 59.945 0.736 RESID 127 (F): CB 36.367 36.367 38.640 -2.273 RESID 127 (F): H 9.083 9.083 8.269 0.814 RESID 128 (N): N 114.858 114.858 118.737 -3.879 RESID 128 (N): HA 4.078 4.078 4.045 0.033 RESID 128 (N): C 175.338 175.338 177.645 -2.307 RESID 128 (N): CA 54.250 54.250 56.204 -1.954 RESID 128 (N): CB 36.021 36.021 37.944 -1.923 RESID 128 (N): H 7.858 7.858 8.437 -0.579 RESID 129 (E): N 119.811 119.811 118.895 0.916 RESID 129 (E): HA 4.041 4.041 4.097 -0.056 RESID 129 (E): C 176.941 176.941 177.548 -0.607 RESID 129 (E): CA 56.632 56.632 58.841 -2.209 RESID 129 (E): CB 26.938 26.938 29.614 -2.676 RESID 129 (E): H 7.569 7.569 8.166 -0.597 RESID 130 (W): N 120.585 120.585 115.728 4.857 RESID 130 (W): HA 4.472 4.472 4.711 -0.239 RESID 130 (W): C 174.262 174.262 175.606 -1.344 RESID 130 (W): CA 54.673 54.673 55.521 -0.848 RESID 130 (W): CB 26.956 26.956 29.805 -2.849 RESID 130 (W): H 7.964 7.964 7.360 0.604 RESID 131 (A): N 120.522 120.522 118.866 1.656 RESID 131 (A): HA 3.947 3.947 4.378 -0.431 RESID 131 (A): C 172.489 172.489 175.748 -3.259 RESID 131 (A): CA 48.580 48.580 51.922 -3.341 RESID 131 (A): CB 16.539 16.539 19.956 -3.417 RESID 131 (A): H 8.114 8.114 7.608 0.506 RESID 132 (D): N 117.666 117.666 120.708 -3.042 RESID 132 (D): HA 4.206 4.206 4.392 -0.186 RESID 132 (D): C 173.779 173.779 176.337 -2.558 RESID 132 (D): CA 54.313 54.313 54.798 -0.485 RESID 132 (D): CB 39.456 39.456 39.410 0.046 RESID 132 (D): H 6.768 6.768 7.904 -1.136 RESID 133 (G): N 114.922 114.922 111.599 3.323 RESID 133 (G): C 172.101 172.101 174.286 -2.185 RESID 133 (G): CA 42.509 42.509 45.526 -3.017 RESID 133 (G): H 8.645 8.645 8.211 0.434 RESID 134 (L): N 120.101 120.101 122.995 -2.894 RESID 134 (L): HA 4.462 4.462 4.481 -0.019 RESID 134 (L): C 174.098 174.098 176.685 -2.587 RESID 134 (L): CA 51.084 51.084 54.115 -3.031 RESID 134 (L): CB 40.509 40.509 41.993 -1.484 RESID 134 (L): H 8.049 8.049 7.587 0.462 RESID 135 (N): N 119.258 119.258 120.996 -1.738 RESID 135 (N): HA 4.639 4.639 4.598 0.041 RESID 135 (N): C 170.564 170.564 174.741 -4.177 RESID 135 (N): CA 49.253 49.253 53.181 -3.928 RESID 135 (N): CB 33.618 33.618 38.079 -4.461 RESID 135 (N): H 8.567 8.567 8.660 -0.093 RESID 136 (V): N 125.460 125.460 126.140 -0.680 RESID 136 (V): HA 4.596 4.596 4.604 -0.008 RESID 136 (V): C 175.318 175.318 176.514 -1.196 RESID 136 (V): CA 58.722 58.722 62.880 -4.159 RESID 136 (V): CB 29.299 29.299 32.740 -3.441 RESID 136 (V): H 7.660 7.660 8.279 -0.619 RESID 137 (I): N 122.021 122.021 120.140 1.881 RESID 137 (I): HA 4.428 4.428 4.678 -0.250 RESID 137 (I): C 173.943 173.943 174.841 -0.898 RESID 137 (I): CA 58.958 58.958 59.481 -0.523 RESID 137 (I): CB 36.169 36.169 38.834 -2.665 RESID 137 (I): H 9.151 9.151 8.179 0.972 RESID 138 (G): N 108.192 108.192 108.518 -0.326 RESID 138 (G): CA 43.494 43.494 46.029 -2.535 RESID 138 (G): H 6.675 6.675 7.359 -0.684 RESID 139 (V): N 119.673 119.673 119.826 -0.153 RESID 139 (V): HA 5.320 5.320 4.739 0.581 RESID 139 (V): C 172.291 172.291 175.490 -3.199 RESID 139 (V): CA 58.209 58.209 62.142 -3.933 RESID 139 (V): CB 32.639 32.639 33.420 -0.781 RESID 139 (V): H 8.158 8.158 8.634 -0.476 RESID 140 (A): N 127.104 127.104 129.149 -2.045 RESID 140 (A): HA 4.596 4.596 5.202 -0.607 RESID 140 (A): C 171.057 171.057 175.526 -4.469 RESID 140 (A): CA 48.883 48.883 50.070 -1.187 RESID 140 (A): CB 21.428 21.428 22.893 -1.465 RESID 140 (A): H 9.145 9.145 9.052 0.093 RESID 141 (R): N 118.828 118.828 120.590 -1.762 RESID 141 (R): HA 2.740 2.740 4.240 -1.500 RESID 141 (R): C 173.524 173.524 177.022 -3.498 RESID 141 (R): CA 51.886 51.886 56.102 -4.216 RESID 141 (R): CB 28.454 28.454 31.085 -2.631 RESID 141 (R): H 7.759 7.759 8.756 -0.997 RESID 142 (D): N 125.557 125.557 122.956 2.601 RESID 142 (D): HA 3.779 3.779 4.171 -0.392 RESID 142 (D): C 169.292 169.292 175.316 -6.024 RESID 142 (D): CA 53.622 53.622 55.766 -2.144 RESID 142 (D): CB 37.080 37.080 40.158 -3.079 RESID 142 (D): H 9.087 9.087 8.903 0.184 RESID 143 (D): N 119.094 119.094 118.266 0.828 RESID 143 (D): HA 4.254 4.254 4.572 -0.318 RESID 143 (D): C 175.557 175.557 177.026 -1.469 RESID 143 (D): CA 49.079 49.079 53.267 -4.188 RESID 143 (D): CB 36.442 36.442 40.640 -4.198 RESID 143 (D): H 8.175 8.175 8.505 -0.330 RESID 144 (S): N 115.438 115.438 116.312 -0.874 RESID 144 (S): HA 3.745 3.745 4.133 -0.388 RESID 144 (S): C 172.820 172.820 174.144 -1.324 RESID 144 (S): CA 59.336 59.336 59.916 -0.580 RESID 144 (S): CB 60.839 60.839 62.851 -2.012 RESID 144 (S): H 7.742 7.742 7.824 -0.082 RESID 145 (E): N 119.631 119.631 117.844 1.787 RESID 145 (E): HA 4.319 4.319 4.130 0.189 RESID 145 (E): C 171.927 171.927 176.746 -4.819 RESID 145 (E): CA 52.084 52.084 55.379 -3.295 RESID 145 (E): CB 26.774 26.774 29.588 -2.814 RESID 145 (E): H 7.924 7.924 7.905 0.019 RESID 146 (V): N 118.791 118.791 121.597 -2.806 RESID 146 (V): HA 2.956 2.956 3.606 -0.650 RESID 146 (V): C 174.582 174.582 177.420 -2.838 RESID 146 (V): CA 64.078 64.078 66.556 -2.478 RESID 146 (V): CB 29.140 29.140 31.587 -2.447 RESID 146 (V): H 6.393 6.393 7.214 -0.821 RESID 147 (D): N 119.410 119.410 116.281 3.129 RESID 147 (D): HA 4.070 4.070 4.420 -0.350 RESID 147 (D): C 174.774 174.774 176.172 -1.398 RESID 147 (D): CA 54.322 54.322 56.046 -1.724 RESID 147 (D): CB 37.204 37.204 40.115 -2.911 RESID 147 (D): H 8.393 8.393 8.647 -0.254 RESID 148 (K): N 119.422 119.422 114.557 4.865 RESID 148 (K): HA 3.951 3.951 4.570 -0.619 RESID 148 (K): C 176.410 176.410 177.099 -0.689 RESID 148 (K): CA 55.736 55.736 55.957 -0.221 RESID 148 (K): CB 29.576 29.576 33.450 -3.874 RESID 148 (K): H 7.078 7.078 7.379 -0.301 RESID 149 (W): N 118.168 118.168 120.501 -2.333 RESID 149 (W): HA 4.601 4.601 5.225 -0.624 RESID 149 (W): C 174.199 174.199 176.470 -2.271 RESID 149 (W): CA 53.795 53.795 55.527 -1.732 RESID 149 (W): CB 27.011 27.011 27.856 -0.845 RESID 149 (W): H 7.914 7.914 7.784 0.130 RESID 150 (S): N 109.636 109.636 114.666 -5.030 RESID 150 (S): HA 4.242 4.242 4.521 -0.279 RESID 150 (S): C 170.173 170.173 173.710 -3.537 RESID 150 (S): CA 56.912 56.912 58.858 -1.946 RESID 150 (S): CB 62.087 62.087 64.060 -1.973 RESID 150 (S): H 7.814 7.814 7.805 0.009 N HA C CA CB H RESID 3 (A): -1.482 -0.135 -1.327 -2.754 -2.999 0.100 RESID 4 (K): -3.476 -0.004 -1.693 -2.273 -0.534 -0.031 RESID 5 (K): 5.205 -0.321 -1.884 -0.665 -5.101 2.037 RESID 6 (T): 10.491 0.446 -3.146 -0.941 -3.492 0.263 RESID 7 (L): 4.370 -0.436 ----- -3.304 -5.168 -0.076 RESID 8 (I): 1.107 0.133 ----- -3.206 -2.195 0.364 RESID 9 (L): -2.266 0.119 ----- -3.544 0.348 0.148 RESID 10 (Y): -6.926 0.140 ----- -2.237 -2.398 -0.943 RESID 11 (Y): -4.257 0.093 ----- -3.539 0.087 -0.356 RESID 14 (S): ----- ----- ----- -3.915 -2.961 ----- RESID 15 (G): -0.977 ----- ----- -1.418 ----- -1.096 RESID 17 (T): ----- -0.062 ----- -0.430 -4.092 ----- RESID 18 (K): ----- -1.034 -4.659 -2.909 -2.508 ----- RESID 19 (K): -1.614 0.033 -1.863 -2.757 -2.020 -0.826 RESID 20 (M): 2.557 0.199 -2.310 -4.368 -5.438 -0.434 RESID 21 (A): 3.208 -0.514 -2.658 -0.749 -2.973 1.015 RESID 22 (E): -2.348 -0.260 -2.434 -2.679 -2.912 -0.197 RESID 23 (K): 3.363 -0.186 -1.720 -2.257 -2.534 -0.483 RESID 24 (I): 4.086 -0.442 -3.165 -1.116 -2.549 0.676 RESID 25 (N): 0.217 -0.093 -4.304 -3.942 -0.236 -0.189 RESID 26 (S): -2.000 -0.242 -3.039 -2.494 -2.084 -0.474 RESID 27 (E): 1.573 -0.336 -2.484 -1.811 -3.520 -0.215 RESID 28 (I): -3.368 -0.160 -2.506 -2.245 -5.083 -0.225 RESID 29 (K): 1.552 -0.095 -2.001 -2.329 -3.086 -0.366 RESID 30 (D): -1.340 0.086 -3.048 -1.834 -3.591 0.138 RESID 31 (S): 0.904 0.037 -3.567 -3.337 -2.103 0.257 RESID 32 (E): 2.423 0.150 -3.113 -3.756 -3.012 -0.295 RESID 33 (L): 3.982 0.234 -2.418 -3.055 -1.165 0.026 RESID 34 (K): 0.842 -0.159 -5.613 -2.413 -1.629 0.498 RESID 35 (E): -2.056 -0.800 -3.113 -3.037 -0.746 -0.389 RESID 36 (V): 5.105 -0.287 -4.715 -1.763 -3.203 0.958 RESID 37 (K): 4.539 0.203 ----- -1.496 -3.717 -0.541 RESID 38 (V): -2.887 -0.076 -2.106 -2.857 -1.962 -0.146 RESID 39 (S): 1.502 -0.542 -0.738 -1.505 -3.794 0.380 RESID 40 (E): 6.153 -0.431 -0.268 0.303 -4.742 0.643 RESID 41 (G): 5.815 ----- ----- -3.435 ----- 0.275 RESID 44 (D): 4.228 ----- ----- ----- 2.106 -0.319 RESID 45 (A): ----- 0.139 ----- -1.648 -1.572 ----- RESID 47 (M): ----- ----- ----- -3.286 -6.746 ----- RESID 48 (Y): 3.657 -0.527 -3.380 -1.309 -5.381 -0.332 RESID 49 (K): -1.967 ----- ----- ----- ----- -0.194 RESID 50 (T): 0.987 ----- ----- ----- -1.148 -0.295 RESID 51 (S): -2.704 -0.964 -3.182 -2.974 -4.751 0.100 RESID 54 (A): 1.858 -0.394 ----- -0.960 -3.678 0.054 RESID 55 (L): -1.196 -0.648 ----- -0.005 -3.466 -0.127 RESID 58 (I): ----- -0.379 ----- -0.813 -3.541 ----- RESID 59 (Q): -2.629 -0.344 ----- -0.986 -2.520 -0.100 RESID 60 (G): -5.131 ----- ----- -2.086 ----- -1.053 RESID 61 (N): -3.790 -0.292 ----- -1.767 -2.837 -0.187 RESID 64 (F): 5.923 -0.511 ----- -3.777 -4.194 0.897 RESID 65 (P): ----- -0.263 -2.752 -2.671 -3.443 ----- RESID 66 (E): 2.485 -0.086 -2.165 -2.756 -3.026 -0.343 RESID 67 (I): 0.128 0.269 -2.196 -2.514 -2.223 0.157 RESID 68 (Q): 2.297 -0.173 -2.687 -2.868 -5.130 0.388 RESID 69 (L): 7.674 -0.293 -2.289 -2.214 -1.158 -0.115 RESID 70 (D): 2.621 -0.175 ----- -2.708 -3.213 -0.067 RESID 71 (N): -1.180 -0.317 -2.671 -1.665 -2.756 -0.079 RESID 72 (I): -1.058 -0.211 -3.185 -3.775 -0.101 0.056 RESID 73 (D): -1.554 0.026 -2.515 -3.554 -5.167 -0.297 RESID 74 (Y): -2.265 -0.484 -3.882 -0.449 -3.193 -1.157 RESID 75 (N): -7.416 0.236 -3.566 -2.673 -2.700 -0.073 RESID 76 (N): 1.297 -0.047 -3.111 -3.409 -2.986 -0.075 RESID 77 (Y): 1.865 -0.205 -2.302 -2.591 -4.030 0.120 RESID 78 (D): 2.455 -0.135 -2.629 -0.691 -3.234 0.342 RESID 79 (L): 2.703 -0.098 -4.272 -2.695 -4.051 -0.290 RESID 80 (I): 3.709 0.335 -2.859 -2.928 -2.257 -0.075 RESID 81 (L): -1.869 -0.009 -2.804 -4.133 -1.631 0.145 RESID 82 (I): -1.664 -0.152 -1.516 -3.063 -3.492 -0.169 RESID 83 (G): 7.463 ----- ----- -2.579 ----- 0.609 RESID 84 (S): -1.352 0.317 ----- -3.908 -0.182 -0.023 RESID 85 (P): ----- 0.468 -2.162 -2.928 -1.700 ----- RESID 86 (V): 1.046 -0.141 -2.197 -2.539 -5.674 -0.096 RESID 87 (W): 7.850 0.149 -1.566 -7.365 -4.747 1.134 RESID 88 (S): 8.961 -0.796 -1.900 -1.937 -6.529 1.301 RESID 89 (G): -9.116 ----- ----- -3.065 ----- -1.099 RESID 90 (Y): 3.572 -0.866 ----- -0.264 1.250 -0.151 RESID 91 (P): ----- 0.365 -6.019 -5.593 -6.342 ----- RESID 92 (A): -2.475 -1.134 -0.881 -2.537 -4.288 -1.094 RESID 93 (T): 2.133 -0.256 ----- 7.158 -3.919 -1.317 RESID 94 (P): ----- -0.252 ----- -0.429 -2.449 ----- RESID 95 (I): -7.836 -0.739 -0.879 -1.409 -4.479 -0.032 RESID 96 (K): 2.187 -1.447 -3.100 -0.037 -5.612 -0.462 RESID 97 (T): -2.948 -0.600 -2.556 -3.061 -2.783 -1.441 RESID 98 (L): -0.528 -0.408 -4.332 -1.851 -1.059 -0.274 RESID 99 (L): 0.074 -0.214 -1.929 -2.158 -1.113 0.266 RESID 100 (D): 0.686 -0.164 -1.238 -2.439 -3.392 0.095 RESID 101 (Q): 2.354 -0.268 -2.046 -1.423 -4.626 -0.126 RESID 102 (M): -0.063 -0.769 -3.461 -1.062 -1.208 -0.107 RESID 103 (K): -4.407 -0.351 -2.992 -1.369 -2.713 -1.693 RESID 104 (N): -1.664 -0.169 -1.756 -2.130 -3.621 0.104 RESID 105 (Y): 2.718 -0.132 -1.203 -2.456 -3.663 0.676 RESID 106 (R): 9.143 -0.267 ----- -2.796 -3.854 0.057 RESID 107 (G): ----- ----- ----- -2.078 ----- ----- RESID 108 (E): -5.197 0.007 ----- -1.645 -1.693 -0.842 RESID 109 (V): -4.370 0.483 ----- -3.253 -0.631 0.022 RESID 110 (A): -2.146 -0.368 ----- -1.569 -3.541 0.426 RESID 111 (S): -4.779 -0.037 ----- -5.743 -3.183 -0.394 RESID 112 (F): 2.829 0.381 ----- -5.022 -1.207 -0.744 RESID 113 (F): -3.763 0.790 -1.082 -4.880 -3.988 -0.975 RESID 114 (T): -0.779 0.570 -2.550 -5.028 -1.589 -0.798 RESID 115 (S): -2.005 -0.079 -2.634 -2.522 -2.121 0.081 RESID 116 (A): 2.965 -0.459 -2.692 -1.837 -0.589 1.109 RESID 117 (G): -0.392 ----- -3.610 -3.974 ----- 0.894 RESID 118 (T): -1.023 0.079 -1.179 -2.477 -2.404 -0.077 RESID 119 (N): 1.242 -0.289 -1.163 -2.914 -5.955 0.549 RESID 120 (H): ----- -0.559 -2.676 -2.126 -3.092 ----- RESID 121 (K): -0.110 0.073 -2.226 -2.874 -2.612 -0.439 RESID 122 (A): 0.584 0.064 -3.504 -2.758 -2.379 -0.464 RESID 123 (Y): -1.391 -0.793 ----- -0.821 -3.221 -0.259 RESID 124 (V): -1.550 -0.331 -2.934 -2.601 -1.189 0.197 RESID 125 (S): -1.478 0.001 -2.207 -3.100 -3.119 -0.166 RESID 126 (H): -1.650 0.027 -4.571 -3.205 -3.464 0.038 RESID 127 (F): 0.711 -0.662 -4.123 0.736 -2.273 0.814 RESID 128 (N): -3.879 0.033 -2.307 -1.954 -1.923 -0.579 RESID 129 (E): 0.916 -0.056 -0.607 -2.209 -2.676 -0.597 RESID 130 (W): 4.857 -0.239 -1.344 -0.848 -2.849 0.604 RESID 131 (A): 1.656 -0.431 -3.259 -3.341 -3.417 0.506 RESID 132 (D): -3.042 -0.186 -2.558 -0.485 0.046 -1.136 RESID 133 (G): 3.323 ----- -2.185 -3.017 ----- 0.434 RESID 134 (L): -2.894 -0.019 -2.587 -3.031 -1.484 0.462 RESID 135 (N): -1.738 0.041 -4.177 -3.928 -4.461 -0.093 RESID 136 (V): -0.680 -0.008 -1.196 -4.159 -3.441 -0.619 RESID 137 (I): 1.881 -0.250 -0.898 -0.523 -2.665 0.972 RESID 138 (G): -0.326 ----- ----- -2.535 ----- -0.684 RESID 139 (V): -0.153 0.581 -3.199 -3.933 -0.781 -0.476 RESID 140 (A): -2.045 -0.607 -4.469 -1.187 -1.465 0.093 RESID 141 (R): -1.762 -1.500 -3.498 -4.216 -2.631 -0.997 RESID 142 (D): 2.601 -0.392 -6.024 -2.144 -3.079 0.184 RESID 143 (D): 0.828 -0.318 -1.469 -4.188 -4.198 -0.330 RESID 144 (S): -0.874 -0.388 -1.324 -0.580 -2.012 -0.082 RESID 145 (E): 1.787 0.189 -4.819 -3.295 -2.814 0.019 RESID 146 (V): -2.806 -0.650 -2.838 -2.478 -2.447 -0.821 RESID 147 (D): 3.129 -0.350 -1.398 -1.724 -2.911 -0.254 RESID 148 (K): 4.865 -0.619 -0.689 -0.221 -3.874 -0.301 RESID 149 (W): -2.333 -0.624 -2.271 -1.732 -0.845 0.130 RESID 150 (S): -5.030 -0.279 -3.537 -1.946 -1.973 0.009 DATA CS_STAT_INFO N RMS: 3.569 ppm Count: 124 Average Difference: -0.300 +/- 3.571 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 123 Average Difference: 0.209 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 2.879 ppm Count: 98 Average Difference: 2.631 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 2.821 ppm Count: 134 Average Difference: 2.370 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 3.241 ppm Count: 127 Average Difference: 2.838 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 124 Average Difference: 0.087 +/- 0.589 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.849 -0.433 RESID 2 (M): CA 52.847 52.847 55.817 -2.970 RESID 2 (M): CB 30.672 30.672 32.587 -1.915 RESID 3 (A): N 125.563 125.563 126.533 -0.970 RESID 3 (A): HA 4.372 4.372 4.488 -0.116 RESID 3 (A): C 174.728 174.728 175.850 -1.122 RESID 3 (A): CA 49.348 49.348 52.789 -3.441 RESID 3 (A): CB 16.935 16.935 19.963 -3.028 RESID 3 (A): H 8.342 8.342 8.364 -0.022 RESID 4 (K): N 121.767 121.767 122.273 -0.506 RESID 4 (K): HA 4.230 4.230 4.578 -0.348 RESID 4 (K): C 174.577 174.577 176.101 -1.524 RESID 4 (K): CA 53.989 53.989 55.690 -1.701 RESID 4 (K): CB 31.555 31.555 32.466 -0.911 RESID 4 (K): H 8.500 8.500 8.313 0.187 RESID 5 (K): N 129.654 129.654 124.055 5.599 RESID 5 (K): HA 4.526 4.526 4.453 0.073 RESID 5 (K): C 174.731 174.731 176.466 -1.735 RESID 5 (K): CA 54.746 54.746 55.963 -1.217 RESID 5 (K): CB 29.894 29.894 34.030 -4.136 RESID 5 (K): H 10.035 10.035 8.442 1.593 RESID 6 (T): N 126.212 126.212 115.037 11.175 RESID 6 (T): HA 5.654 5.654 5.326 0.328 RESID 6 (T): C 169.897 169.897 172.960 -3.063 RESID 6 (T): CA 60.647 60.647 61.605 -0.958 RESID 6 (T): CB 68.152 68.152 71.922 -3.770 RESID 6 (T): H 8.557 8.557 8.583 -0.026 RESID 7 (L): N 130.776 130.776 126.557 4.219 RESID 7 (L): HA 4.619 4.619 4.759 -0.140 RESID 7 (L): CA 50.096 50.096 52.709 -2.612 RESID 7 (L): CB 41.043 41.043 46.034 -4.991 RESID 7 (L): H 8.610 8.610 8.591 0.019 RESID 8 (I): N 127.175 127.175 124.030 3.145 RESID 8 (I): HA 4.856 4.856 4.881 -0.025 RESID 8 (I): CA 57.392 57.392 60.434 -3.042 RESID 8 (I): CB 36.864 36.864 40.437 -3.572 RESID 8 (I): H 9.263 9.263 8.027 1.236 RESID 9 (L): N 127.117 127.117 128.669 -1.552 RESID 9 (L): HA 5.696 5.696 4.940 0.756 RESID 9 (L): CA 49.952 49.952 53.382 -3.430 RESID 9 (L): CB 43.827 43.827 43.413 0.414 RESID 9 (L): H 9.262 9.262 8.625 0.637 RESID 10 (Y): N 113.544 113.544 120.964 -7.420 RESID 10 (Y): HA 5.531 5.531 4.910 0.621 RESID 10 (Y): CA 52.829 52.829 54.973 -2.144 RESID 10 (Y): CB 38.615 38.615 38.532 0.083 RESID 10 (Y): H 7.425 7.425 8.139 -0.714 RESID 11 (Y): N 121.235 121.235 127.129 -5.894 RESID 11 (Y): HA 4.810 4.810 5.035 -0.225 RESID 11 (Y): CA 53.889 53.889 57.808 -3.919 RESID 11 (Y): CB 40.467 40.467 39.838 0.629 RESID 11 (Y): H 7.781 7.781 8.111 -0.330 RESID 14 (S): CA 54.675 54.675 58.313 -3.638 RESID 14 (S): CB 61.621 61.621 63.917 -2.296 RESID 15 (G): N 110.420 110.420 108.266 2.154 RESID 15 (G): CA 43.727 43.727 45.578 -1.851 RESID 15 (G): H 7.757 7.757 8.350 -0.593 RESID 17 (T): HA 4.122 4.122 4.281 -0.159 RESID 17 (T): CA 64.748 64.748 63.574 1.174 RESID 17 (T): CB 64.532 64.532 68.839 -4.307 RESID 18 (K): HA 2.918 2.918 3.881 -0.963 RESID 18 (K): C 173.812 173.812 178.300 -4.488 RESID 18 (K): CA 57.003 57.003 59.113 -2.110 RESID 18 (K): CB 29.768 29.768 32.535 -2.767 RESID 19 (K): N 116.699 116.699 118.528 -1.829 RESID 19 (K): HA 3.948 3.948 4.022 -0.074 RESID 19 (K): C 177.221 177.221 178.471 -1.250 RESID 19 (K): CA 56.421 56.421 59.032 -2.611 RESID 19 (K): CB 29.634 29.634 32.470 -2.836 RESID 19 (K): H 7.476 7.476 7.417 0.059 RESID 20 (M): N 118.946 118.946 114.978 3.968 RESID 20 (M): HA 4.474 4.474 4.261 0.213 RESID 20 (M): C 173.826 173.826 175.564 -1.738 RESID 20 (M): CA 52.285 52.285 55.864 -3.579 RESID 20 (M): CB 26.921 26.921 30.662 -3.741 RESID 20 (M): H 7.457 7.457 8.421 -0.964 RESID 21 (A): N 123.375 123.375 119.886 3.489 RESID 21 (A): HA 3.552 3.552 4.728 -1.176 RESID 21 (A): C 176.542 176.542 178.680 -2.138 RESID 21 (A): CA 52.651 52.651 53.270 -0.619 RESID 21 (A): CB 16.282 16.282 20.044 -3.762 RESID 21 (A): H 8.549 8.549 8.051 0.498 RESID 22 (E): N 116.906 116.906 119.909 -3.003 RESID 22 (E): HA 3.673 3.673 4.160 -0.487 RESID 22 (E): C 176.658 176.658 179.318 -2.660 RESID 22 (E): CA 56.605 56.605 58.877 -2.272 RESID 22 (E): CB 26.649 26.649 29.826 -3.177 RESID 22 (E): H 8.085 8.085 7.919 0.166 RESID 23 (K): N 123.301 123.301 120.233 3.068 RESID 23 (K): HA 3.820 3.820 4.045 -0.225 RESID 23 (K): C 177.363 177.363 179.140 -1.777 RESID 23 (K): CA 56.971 56.971 59.349 -2.378 RESID 23 (K): CB 29.531 29.531 32.336 -2.805 RESID 23 (K): H 7.703 7.703 8.128 -0.425 RESID 24 (I): N 121.894 121.894 120.108 1.786 RESID 24 (I): HA 3.296 3.296 3.500 -0.204 RESID 24 (I): C 174.944 174.944 177.481 -2.537 RESID 24 (I): CA 63.233 63.233 64.829 -1.596 RESID 24 (I): CB 34.744 34.744 37.360 -2.616 RESID 24 (I): H 8.458 8.458 7.744 0.714 RESID 25 (N): N 118.580 118.580 116.651 1.929 RESID 25 (N): HA 4.234 4.234 4.371 -0.137 RESID 25 (N): C 173.567 173.567 176.610 -3.043 RESID 25 (N): CA 52.324 52.324 56.124 -3.800 RESID 25 (N): CB 38.183 38.183 38.870 -0.687 RESID 25 (N): H 8.273 8.273 8.466 -0.193 RESID 26 (S): N 112.132 112.132 112.230 -0.098 RESID 26 (S): HA 4.148 4.148 4.416 -0.268 RESID 26 (S): C 172.083 172.083 175.214 -3.131 RESID 26 (S): CA 57.865 57.865 59.543 -1.678 RESID 26 (S): CB 60.816 60.816 63.578 -2.762 RESID 26 (S): H 7.444 7.444 7.752 -0.308 RESID 27 (E): N 120.080 120.080 118.911 1.169 RESID 27 (E): HA 4.100 4.100 4.225 -0.125 RESID 27 (E): C 173.647 173.647 177.103 -3.456 RESID 27 (E): CA 54.202 54.202 57.190 -2.988 RESID 27 (E): CB 26.884 26.884 30.369 -3.485 RESID 27 (E): H 7.453 7.453 7.648 -0.195 RESID 28 (I): N 118.759 118.759 119.889 -1.130 RESID 28 (I): HA 4.204 4.204 4.261 -0.057 RESID 28 (I): C 172.474 172.474 175.269 -2.795 RESID 28 (I): CA 57.747 57.747 60.234 -2.487 RESID 28 (I): CB 35.798 35.798 40.232 -4.434 RESID 28 (I): H 7.258 7.258 7.324 -0.066 RESID 29 (K): N 130.618 130.618 126.511 4.107 RESID 29 (K): HA 4.005 4.005 4.343 -0.338 RESID 29 (K): C 174.375 174.375 177.100 -2.725 RESID 29 (K): CA 55.659 55.659 56.903 -1.244 RESID 29 (K): CB 29.560 29.560 32.999 -3.439 RESID 29 (K): H 8.588 8.588 8.640 -0.052 RESID 30 (D): N 119.366 119.366 119.764 -0.398 RESID 30 (D): HA 4.402 4.402 4.391 0.011 RESID 30 (D): C 172.580 172.580 176.365 -3.785 RESID 30 (D): CA 53.624 53.624 55.585 -1.961 RESID 30 (D): CB 36.828 36.828 40.848 -4.020 RESID 30 (D): H 8.940 8.940 8.812 0.128 RESID 31 (S): N 114.035 114.035 114.196 -0.161 RESID 31 (S): HA 4.781 4.781 4.835 -0.054 RESID 31 (S): C 171.136 171.136 174.840 -3.704 RESID 31 (S): CA 55.638 55.638 59.825 -4.186 RESID 31 (S): CB 62.388 62.388 64.159 -1.771 RESID 31 (S): H 8.030 8.030 7.828 0.202 RESID 32 (E): N 121.406 121.406 120.041 1.365 RESID 32 (E): HA 4.735 4.735 4.702 0.033 RESID 32 (E): C 171.205 171.205 174.416 -3.211 RESID 32 (E): CA 52.069 52.069 55.005 -2.936 RESID 32 (E): CB 30.890 30.890 33.691 -2.801 RESID 32 (E): H 8.188 8.188 8.256 -0.068 RESID 33 (L): N 126.143 126.143 118.495 7.648 RESID 33 (L): HA 5.285 5.285 5.348 -0.063 RESID 33 (L): C 173.401 173.401 175.258 -1.857 RESID 33 (L): CA 51.334 51.334 53.077 -1.743 RESID 33 (L): CB 43.623 43.623 44.918 -1.295 RESID 33 (L): H 8.627 8.627 8.381 0.246 RESID 34 (K): N 127.122 127.122 122.997 4.125 RESID 34 (K): HA 4.599 4.599 4.492 0.107 RESID 34 (K): C 169.644 169.644 173.810 -4.166 RESID 34 (K): CA 52.353 52.353 53.938 -1.585 RESID 34 (K): CB 34.172 34.172 37.141 -2.969 RESID 34 (K): H 9.399 9.399 8.992 0.407 RESID 35 (E): N 122.766 122.766 122.400 0.366 RESID 35 (E): HA 3.358 3.358 4.179 -0.821 RESID 35 (E): C 172.875 172.875 175.560 -2.685 RESID 35 (E): CA 52.640 52.640 55.656 -3.016 RESID 35 (E): CB 29.268 29.268 30.967 -1.699 RESID 35 (E): H 8.166 8.166 8.119 0.047 RESID 36 (V): N 126.674 126.674 120.143 6.531 RESID 36 (V): HA 3.861 3.861 4.649 -0.788 RESID 36 (V): C 171.451 171.451 175.447 -3.996 RESID 36 (V): CA 59.537 59.537 60.426 -0.889 RESID 36 (V): CB 29.689 29.689 34.709 -5.019 RESID 36 (V): H 8.632 8.632 8.390 0.242 RESID 37 (K): N 126.181 126.181 124.334 1.847 RESID 37 (K): HA 4.939 4.939 4.944 -0.005 RESID 37 (K): CA 52.179 52.179 54.890 -2.711 RESID 37 (K): CB 32.898 32.898 34.982 -2.084 RESID 37 (K): H 7.867 7.867 9.263 -1.396 RESID 38 (V): N 113.540 113.540 116.305 -2.765 RESID 38 (V): HA 4.686 4.686 4.522 0.164 RESID 38 (V): C 173.633 173.633 175.060 -1.427 RESID 38 (V): CA 57.284 57.284 59.012 -1.728 RESID 38 (V): CB 31.964 31.964 33.931 -1.967 RESID 38 (V): H 8.389 8.389 8.269 0.120 RESID 39 (S): N 118.860 118.860 118.490 0.370 RESID 39 (S): HA 4.194 4.194 4.731 -0.537 RESID 39 (S): C 173.059 173.059 174.339 -1.280 RESID 39 (S): CA 56.227 56.227 58.001 -1.774 RESID 39 (S): CB 60.771 60.771 64.190 -3.419 RESID 39 (S): H 8.668 8.668 8.266 0.402 RESID 40 (E): N 125.769 125.769 122.558 3.211 RESID 40 (E): HA 4.157 4.157 4.417 -0.260 RESID 40 (E): C 174.484 174.484 176.556 -2.072 RESID 40 (E): CA 55.550 55.550 56.787 -1.237 RESID 40 (E): CB 27.054 27.054 30.473 -3.419 RESID 40 (E): H 8.878 8.878 8.607 0.271 RESID 41 (G): N 112.165 112.165 108.626 3.539 RESID 41 (G): CA 42.707 42.707 44.156 -1.449 RESID 41 (G): H 8.743 8.743 8.391 0.352 RESID 44 (D): N 122.324 122.324 118.570 3.754 RESID 44 (D): CB 42.156 42.156 43.175 -1.019 RESID 44 (D): H 7.918 7.918 8.354 -0.436 RESID 45 (A): HA 4.062 4.062 4.651 -0.589 RESID 45 (A): CA 51.410 51.410 52.473 -1.063 RESID 45 (A): CB 16.376 16.376 21.274 -4.898 RESID 47 (M): CA 54.118 54.118 54.590 -0.472 RESID 47 (M): CB 27.527 27.527 35.163 -7.636 RESID 48 (Y): N 120.075 120.075 119.413 0.662 RESID 48 (Y): HA 4.154 4.154 4.423 -0.269 RESID 48 (Y): C 172.217 172.217 176.522 -4.305 RESID 48 (Y): CA 57.377 57.377 59.637 -2.260 RESID 48 (Y): CB 34.496 34.496 38.488 -3.992 RESID 48 (Y): H 7.810 7.810 8.429 -0.619 RESID 49 (K): N 118.369 118.369 119.849 -1.480 RESID 49 (K): H 8.116 8.116 8.710 -0.594 RESID 50 (T): N 116.979 116.979 116.848 0.131 RESID 50 (T): CB 66.373 66.373 68.813 -2.440 RESID 50 (T): H 7.741 7.741 8.025 -0.284 RESID 51 (S): N 116.155 116.155 117.162 -1.007 RESID 51 (S): HA 3.771 3.771 4.813 -1.042 RESID 51 (S): C 170.563 170.563 174.047 -3.484 RESID 51 (S): CA 54.840 54.840 57.966 -3.126 RESID 51 (S): CB 60.318 60.318 64.480 -4.162 RESID 51 (S): H 7.853 7.853 7.815 0.038 RESID 54 (A): N 123.234 123.234 120.156 3.078 RESID 54 (A): HA 4.248 4.248 4.053 0.195 RESID 54 (A): CA 51.268 51.268 52.363 -1.095 RESID 54 (A): CB 16.434 16.434 18.454 -2.020 RESID 54 (A): H 8.207 8.207 8.243 -0.036 RESID 55 (L): N 118.603 118.603 123.267 -4.664 RESID 55 (L): HA 3.940 3.940 3.911 0.029 RESID 55 (L): CA 54.711 54.711 56.199 -1.488 RESID 55 (L): CB 38.913 38.913 42.093 -3.179 RESID 55 (L): H 7.960 7.960 8.555 -0.595 RESID 58 (I): HA 3.676 3.676 4.111 -0.435 RESID 58 (I): CA 61.494 61.494 61.536 -0.042 RESID 58 (I): CB 36.054 36.054 40.030 -3.976 RESID 59 (Q): N 117.579 117.579 120.111 -2.532 RESID 59 (Q): HA 4.133 4.133 4.518 -0.385 RESID 59 (Q): CA 54.009 54.009 54.790 -0.781 RESID 59 (Q): CB 26.651 26.651 29.313 -2.662 RESID 59 (Q): H 8.268 8.268 7.915 0.353 RESID 60 (G): N 107.308 107.308 112.162 -4.854 RESID 60 (G): CA 42.979 42.979 45.421 -2.442 RESID 60 (G): H 7.780 7.780 8.674 -0.894 RESID 61 (N): N 117.747 117.747 118.961 -1.214 RESID 61 (N): HA 4.534 4.534 4.859 -0.325 RESID 61 (N): CA 51.235 51.235 52.515 -1.280 RESID 61 (N): CB 36.424 36.424 39.655 -3.231 RESID 61 (N): H 8.108 8.108 8.119 -0.011 RESID 64 (F): N 120.102 120.102 119.695 0.407 RESID 64 (F): HA 4.379 4.379 4.393 -0.014 RESID 64 (F): CA 51.748 51.748 54.000 -2.252 RESID 64 (F): CB 35.275 35.275 38.259 -2.984 RESID 64 (F): H 8.300 8.300 7.768 0.532 RESID 65 (P): HA 4.335 4.335 4.422 -0.087 RESID 65 (P): C 173.870 173.870 176.271 -2.401 RESID 65 (P): CA 60.017 60.017 62.859 -2.842 RESID 65 (P): CB 29.635 29.635 32.300 -2.664 RESID 66 (E): N 121.258 121.258 120.455 0.803 RESID 66 (E): HA 4.234 4.234 4.292 -0.058 RESID 66 (E): C 173.981 173.981 176.289 -2.308 RESID 66 (E): CA 53.787 53.787 57.066 -3.279 RESID 66 (E): CB 27.775 27.775 30.659 -2.884 RESID 66 (E): H 8.316 8.316 8.565 -0.249 RESID 67 (I): N 114.290 114.290 115.606 -1.316 RESID 67 (I): HA 5.129 5.129 4.584 0.545 RESID 67 (I): C 172.700 172.700 175.301 -2.601 RESID 67 (I): CA 56.439 56.439 59.285 -2.846 RESID 67 (I): CB 39.159 39.159 40.966 -1.807 RESID 67 (I): H 8.366 8.366 8.002 0.364 RESID 68 (Q): N 121.422 121.422 118.436 2.986 RESID 68 (Q): HA 4.501 4.501 4.833 -0.332 RESID 68 (Q): C 171.675 171.675 173.897 -2.222 RESID 68 (Q): CA 52.273 52.273 54.827 -2.554 RESID 68 (Q): CB 27.143 27.143 33.108 -5.965 RESID 68 (Q): H 8.737 8.737 8.425 0.312 RESID 69 (L): N 125.311 125.311 118.109 7.202 RESID 69 (L): HA 4.506 4.506 4.910 -0.404 RESID 69 (L): C 172.634 172.634 175.309 -2.675 RESID 69 (L): CA 51.759 51.759 53.558 -1.799 RESID 69 (L): CB 42.404 42.404 44.021 -1.617 RESID 69 (L): H 8.051 8.051 8.126 -0.075 RESID 70 (D): N 122.763 122.763 119.186 3.577 RESID 70 (D): HA 4.423 4.423 4.569 -0.146 RESID 70 (D): CA 51.610 51.610 54.287 -2.677 RESID 70 (D): CB 38.717 38.717 42.018 -3.301 RESID 70 (D): H 8.313 8.313 8.627 -0.314 RESID 71 (N): N 117.413 117.413 118.874 -1.461 RESID 71 (N): HA 4.337 4.337 4.689 -0.352 RESID 71 (N): C 171.770 171.770 174.703 -2.933 RESID 71 (N): CA 51.491 51.491 52.964 -1.473 RESID 71 (N): CB 35.326 35.326 37.580 -2.254 RESID 71 (N): H 8.407 8.407 8.480 -0.073 RESID 72 (I): N 123.752 123.752 123.290 0.462 RESID 72 (I): HA 3.940 3.940 4.133 -0.193 RESID 72 (I): C 171.621 171.621 175.848 -4.227 RESID 72 (I): CA 57.332 57.332 60.958 -3.626 RESID 72 (I): CB 38.489 38.489 38.896 -0.407 RESID 72 (I): H 7.639 7.639 7.487 0.152 RESID 73 (D): N 125.252 125.252 121.442 3.810 RESID 73 (D): HA 4.625 4.625 4.578 0.047 RESID 73 (D): C 174.034 174.034 175.869 -1.835 RESID 73 (D): CA 49.203 49.203 52.735 -3.532 RESID 73 (D): CB 37.024 37.024 41.997 -4.973 RESID 73 (D): H 8.394 8.394 8.288 0.106 RESID 74 (Y): N 123.108 123.108 124.695 -1.587 RESID 74 (Y): HA 3.878 3.878 4.687 -0.809 RESID 74 (Y): C 173.637 173.637 177.189 -3.552 RESID 74 (Y): CA 59.474 59.474 58.783 0.691 RESID 74 (Y): CB 34.722 34.722 38.451 -3.729 RESID 74 (Y): H 7.392 7.392 8.527 -1.135 RESID 75 (N): N 109.422 109.422 115.834 -6.412 RESID 75 (N): HA 4.926 4.926 4.736 0.190 RESID 75 (N): C 172.574 172.574 175.596 -3.022 RESID 75 (N): CA 52.761 52.761 55.315 -2.554 RESID 75 (N): CB 35.617 35.617 38.915 -3.298 RESID 75 (N): H 8.058 8.058 8.698 -0.640 RESID 76 (N): N 117.422 117.422 116.266 1.156 RESID 76 (N): HA 4.455 4.455 4.525 -0.070 RESID 76 (N): C 171.132 171.132 175.013 -3.881 RESID 76 (N): CA 51.167 51.167 53.767 -2.600 RESID 76 (N): CB 35.728 35.728 38.412 -2.684 RESID 76 (N): H 7.768 7.768 7.924 -0.156 RESID 77 (Y): N 116.873 116.873 117.294 -0.421 RESID 77 (Y): HA 4.363 4.363 4.562 -0.199 RESID 77 (Y): C 172.175 172.175 174.363 -2.188 RESID 77 (Y): CA 55.364 55.364 58.520 -3.156 RESID 77 (Y): CB 37.165 37.165 40.529 -3.364 RESID 77 (Y): H 7.825 7.825 7.541 0.284 RESID 78 (D): N 121.271 121.271 118.797 2.474 RESID 78 (D): HA 4.805 4.805 4.938 -0.133 RESID 78 (D): C 172.641 172.641 175.587 -2.946 RESID 78 (D): CA 53.255 53.255 53.362 -0.107 RESID 78 (D): CB 41.075 41.075 43.766 -2.691 RESID 78 (D): H 9.058 9.058 8.634 0.424 RESID 79 (L): N 122.985 122.985 119.082 3.903 RESID 79 (L): HA 5.114 5.114 5.203 -0.089 RESID 79 (L): C 170.721 170.721 174.409 -3.688 RESID 79 (L): CA 51.316 51.316 54.472 -3.156 RESID 79 (L): CB 42.342 42.342 46.526 -4.184 RESID 79 (L): H 7.893 7.893 7.848 0.045 RESID 80 (I): N 126.364 126.364 121.301 5.063 RESID 80 (I): HA 5.089 5.089 4.823 0.266 RESID 80 (I): C 171.580 171.580 174.171 -2.591 RESID 80 (I): CA 57.417 57.417 60.031 -2.614 RESID 80 (I): CB 38.136 38.136 41.792 -3.656 RESID 80 (I): H 8.717 8.717 8.508 0.209 RESID 81 (L): N 126.199 126.199 125.205 0.994 RESID 81 (L): HA 5.135 5.135 5.347 -0.212 RESID 81 (L): C 172.979 172.979 175.566 -2.587 RESID 81 (L): CA 49.633 49.633 53.709 -4.075 RESID 81 (L): CB 42.159 42.159 45.325 -3.166 RESID 81 (L): H 9.230 9.230 8.971 0.259 RESID 82 (I): N 120.505 120.505 119.713 0.792 RESID 82 (I): HA 4.916 4.916 4.885 0.031 RESID 82 (I): C 173.011 173.011 174.606 -1.595 RESID 82 (I): CA 56.828 56.828 59.936 -3.108 RESID 82 (I): CB 38.068 38.068 42.277 -4.209 RESID 82 (I): H 8.796 8.796 8.174 0.622 RESID 83 (G): N 120.857 120.857 110.821 10.036 RESID 83 (G): CA 40.803 40.803 42.937 -2.134 RESID 83 (G): H 9.525 9.525 7.843 1.682 RESID 84 (S): N 116.007 116.007 114.358 1.649 RESID 84 (S): HA 5.476 5.476 4.982 0.494 RESID 84 (S): CA 51.937 51.937 55.602 -3.665 RESID 84 (S): CB 64.533 64.533 65.681 -1.148 RESID 84 (S): H 7.617 7.617 7.922 -0.305 RESID 85 (P): HA 5.201 5.201 4.558 0.643 RESID 85 (P): C 173.574 173.574 175.374 -1.800 RESID 85 (P): CA 59.488 59.488 62.840 -3.352 RESID 85 (P): CB 31.140 31.140 32.495 -1.355 RESID 86 (V): N 117.603 117.603 117.888 -0.285 RESID 86 (V): HA 4.373 4.373 4.308 0.065 RESID 86 (V): C 172.777 172.777 173.472 -0.695 RESID 86 (V): CA 59.603 59.603 61.898 -2.296 RESID 86 (V): CB 29.573 29.573 34.935 -5.362 RESID 86 (V): H 8.194 8.194 7.965 0.229 RESID 87 (W): N 131.187 131.187 130.010 1.177 RESID 87 (W): HA 5.198 5.198 5.019 0.179 RESID 87 (W): C 173.295 173.295 174.687 -1.392 RESID 87 (W): CA 50.784 50.784 58.084 -7.300 RESID 87 (W): CB 27.746 27.746 31.479 -3.733 RESID 87 (W): H 9.637 9.637 8.457 1.180 RESID 88 (S): N 119.829 119.829 114.851 4.978 RESID 88 (S): HA 3.986 3.986 4.705 -0.719 RESID 88 (S): C 172.375 172.375 173.980 -1.605 RESID 88 (S): CA 55.932 55.932 58.008 -2.076 RESID 88 (S): CB 59.178 59.178 65.104 -5.926 RESID 88 (S): H 9.272 9.272 7.768 1.504 RESID 89 (G): N 101.498 101.498 110.640 -9.142 RESID 89 (G): CA 42.671 42.671 46.758 -4.088 RESID 89 (G): H 7.463 7.463 9.338 -1.875 RESID 90 (Y): N 121.064 121.064 115.316 5.748 RESID 90 (Y): HA 4.216 4.216 5.022 -0.806 RESID 90 (Y): CA 54.090 54.090 53.770 0.320 RESID 90 (Y): CB 37.195 37.195 37.002 0.193 RESID 90 (Y): H 8.064 8.064 7.693 0.371 RESID 91 (P): HA 4.932 4.932 4.370 0.562 RESID 91 (P): C 171.019 171.019 176.285 -5.266 RESID 91 (P): CA 58.994 58.994 63.994 -5.000 RESID 91 (P): CB 26.493 26.493 32.314 -5.821 RESID 92 (A): N 119.893 119.893 121.102 -1.209 RESID 92 (A): HA 3.451 3.451 4.587 -1.136 RESID 92 (A): C 176.477 176.477 175.744 0.733 RESID 92 (A): CA 49.567 49.567 51.159 -1.592 RESID 92 (A): CB 15.801 15.801 21.374 -5.573 RESID 92 (A): H 7.278 7.278 7.720 -0.442 RESID 93 (T): N 112.992 112.992 109.555 3.437 RESID 93 (T): HA 4.462 4.462 4.810 -0.348 RESID 93 (T): CA 66.871 66.871 59.140 7.731 RESID 93 (T): CB 64.362 64.362 68.170 -3.808 RESID 93 (T): H 6.861 6.861 7.979 -1.118 RESID 94 (P): HA 3.866 3.866 4.335 -0.469 RESID 94 (P): CA 63.021 63.021 63.272 -0.251 RESID 94 (P): CB 29.279 29.279 31.787 -2.508 RESID 95 (I): N 111.298 111.298 119.291 -7.993 RESID 95 (I): HA 3.623 3.623 4.543 -0.920 RESID 95 (I): C 174.264 174.264 175.133 -0.869 RESID 95 (I): CA 57.448 57.448 59.188 -1.740 RESID 95 (I): CB 31.929 31.929 36.910 -4.981 RESID 95 (I): H 7.974 7.974 7.923 0.051 RESID 96 (K): N 123.045 123.045 122.933 0.112 RESID 96 (K): HA 3.112 3.112 4.799 -1.687 RESID 96 (K): C 174.590 174.590 177.354 -2.764 RESID 96 (K): CA 57.145 57.145 57.268 -0.123 RESID 96 (K): CB 28.845 28.845 34.041 -5.196 RESID 96 (K): H 6.958 6.958 8.133 -1.175 RESID 97 (T): N 113.412 113.412 117.761 -4.349 RESID 97 (T): HA 3.461 3.461 4.062 -0.601 RESID 97 (T): C 173.247 173.247 176.393 -3.146 RESID 97 (T): CA 62.809 62.809 66.440 -3.631 RESID 97 (T): CB 65.654 65.654 68.554 -2.900 RESID 97 (T): H 6.366 6.366 8.334 -1.968 RESID 98 (L): N 121.201 121.201 121.973 -0.772 RESID 98 (L): HA 3.634 3.634 4.102 -0.468 RESID 98 (L): C 174.590 174.590 178.599 -4.009 RESID 98 (L): CA 55.621 55.621 57.793 -2.172 RESID 98 (L): CB 39.895 39.895 40.922 -1.027 RESID 98 (L): H 7.554 7.554 8.080 -0.526 RESID 99 (L): N 118.677 118.677 116.311 2.366 RESID 99 (L): HA 3.702 3.702 3.993 -0.291 RESID 99 (L): C 177.457 177.457 178.997 -1.540 RESID 99 (L): CA 55.179 55.179 57.027 -1.848 RESID 99 (L): CB 38.988 38.988 40.220 -1.232 RESID 99 (L): H 8.160 8.160 8.120 0.040 RESID 100 (D): N 118.914 118.914 117.682 1.232 RESID 100 (D): HA 4.229 4.229 4.514 -0.285 RESID 100 (D): C 176.585 176.585 178.214 -1.629 RESID 100 (D): CA 54.516 54.516 56.534 -2.018 RESID 100 (D): CB 37.579 37.579 41.186 -3.607 RESID 100 (D): H 7.872 7.872 7.718 0.154 RESID 101 (Q): N 118.135 118.135 118.245 -0.110 RESID 101 (Q): HA 4.160 4.160 4.227 -0.067 RESID 101 (Q): C 174.601 174.601 177.725 -3.124 RESID 101 (Q): CA 54.960 54.960 57.946 -2.986 RESID 101 (Q): CB 25.550 25.550 29.181 -3.631 RESID 101 (Q): H 7.673 7.673 7.884 -0.211 RESID 102 (M): N 118.420 118.420 116.713 1.707 RESID 102 (M): HA 3.826 3.826 4.575 -0.749 RESID 102 (M): C 172.780 172.780 177.328 -4.548 RESID 102 (M): CA 53.428 53.428 56.636 -3.208 RESID 102 (M): CB 31.221 31.221 31.313 -0.092 RESID 102 (M): H 7.462 7.462 7.470 -0.008 RESID 103 (K): N 116.066 116.066 119.803 -3.737 RESID 103 (K): HA 3.920 3.920 4.255 -0.335 RESID 103 (K): C 173.922 173.922 177.434 -3.512 RESID 103 (K): CA 56.282 56.282 58.173 -1.891 RESID 103 (K): CB 29.491 29.491 31.740 -2.249 RESID 103 (K): H 6.875 6.875 8.078 -1.203 RESID 104 (N): N 114.987 114.987 115.804 -0.817 RESID 104 (N): HA 4.741 4.741 4.874 -0.133 RESID 104 (N): C 172.587 172.587 174.529 -1.942 RESID 104 (N): CA 50.469 50.469 52.986 -2.517 RESID 104 (N): CB 35.822 35.822 39.978 -4.156 RESID 104 (N): H 8.517 8.517 8.167 0.350 RESID 105 (Y): N 122.755 122.755 123.243 -0.488 RESID 105 (Y): HA 4.575 4.575 4.410 0.165 RESID 105 (Y): C 174.260 174.260 174.741 -0.481 RESID 105 (Y): CA 55.493 55.493 59.429 -3.936 RESID 105 (Y): CB 36.064 36.064 39.217 -3.153 RESID 105 (Y): H 8.287 8.287 7.905 0.382 RESID 106 (R): N 128.905 128.905 124.441 4.464 RESID 106 (R): HA 4.273 4.273 4.215 0.058 RESID 106 (R): CA 53.021 53.021 55.083 -2.062 RESID 106 (R): CB 28.130 28.130 33.061 -4.931 RESID 106 (R): H 8.841 8.841 7.803 1.038 RESID 107 (G): CA 42.497 42.497 45.498 -3.001 RESID 108 (E): N 116.989 116.989 120.388 -3.399 RESID 108 (E): HA 4.631 4.631 4.708 -0.077 RESID 108 (E): CA 53.676 53.676 55.276 -1.600 RESID 108 (E): CB 30.402 30.402 34.720 -4.318 RESID 108 (E): H 7.536 7.536 8.341 -0.805 RESID 109 (V): N 123.416 123.416 118.773 4.643 RESID 109 (V): HA 5.321 5.321 4.967 0.354 RESID 109 (V): CA 57.443 57.443 61.127 -3.684 RESID 109 (V): CB 32.661 32.661 34.791 -2.130 RESID 109 (V): H 8.955 8.955 8.882 0.073 RESID 110 (A): N 127.975 127.975 128.861 -0.886 RESID 110 (A): HA 4.677 4.677 4.945 -0.268 RESID 110 (A): CA 47.441 47.441 49.277 -1.836 RESID 110 (A): CB 18.416 18.416 21.860 -3.444 RESID 110 (A): H 8.860 8.860 8.938 -0.078 RESID 111 (S): N 110.482 110.482 113.658 -3.176 RESID 111 (S): HA 5.502 5.502 5.317 0.185 RESID 111 (S): CA 51.630 51.630 55.711 -4.081 RESID 111 (S): CB 62.267 62.267 65.395 -3.128 RESID 111 (S): H 7.484 7.484 8.018 -0.534 RESID 112 (F): N 125.082 125.082 120.804 4.278 RESID 112 (F): HA 6.448 6.448 5.764 0.684 RESID 112 (F): CA 50.434 50.434 55.478 -5.044 RESID 112 (F): CB 40.500 40.500 41.745 -1.245 RESID 112 (F): H 8.025 8.025 8.154 -0.129 RESID 113 (F): N 115.872 115.872 117.680 -1.808 RESID 113 (F): HA 5.924 5.924 5.027 0.897 RESID 113 (F): C 173.293 173.293 175.059 -1.766 RESID 113 (F): CA 50.468 50.468 55.568 -5.100 RESID 113 (F): CB 38.393 38.393 41.611 -3.218 RESID 113 (F): H 7.391 7.391 7.985 -0.594 RESID 114 (T): N 108.721 108.721 112.007 -3.286 RESID 114 (T): HA 4.933 4.933 4.654 0.279 RESID 114 (T): C 171.891 171.891 174.337 -2.446 RESID 114 (T): CA 56.815 56.815 61.145 -4.330 RESID 114 (T): CB 67.899 67.899 69.525 -1.626 RESID 114 (T): H 7.951 7.951 8.616 -0.665 RESID 115 (S): N 115.159 115.159 118.253 -3.094 RESID 115 (S): HA 4.608 4.608 4.752 -0.144 RESID 115 (S): C 171.403 171.403 173.004 -1.601 RESID 115 (S): CA 55.570 55.570 58.281 -2.711 RESID 115 (S): CB 61.418 61.418 64.435 -3.017 RESID 115 (S): H 8.229 8.229 8.275 -0.046 RESID 116 (A): N 127.211 127.211 126.676 0.535 RESID 116 (A): HA 4.456 4.456 5.083 -0.627 RESID 116 (A): C 175.758 175.758 178.533 -2.775 RESID 116 (A): CA 49.816 49.816 52.181 -2.365 RESID 116 (A): CB 16.831 16.831 19.873 -3.042 RESID 116 (A): H 8.813 8.813 8.470 0.343 RESID 117 (G): N 108.099 108.099 109.866 -1.767 RESID 117 (G): C 171.805 171.805 175.743 -3.938 RESID 117 (G): CA 42.869 42.869 46.942 -4.073 RESID 117 (G): H 8.685 8.685 8.987 -0.302 RESID 118 (T): N 111.284 111.284 112.646 -1.362 RESID 118 (T): HA 4.343 4.343 4.481 -0.138 RESID 118 (T): C 171.769 171.769 173.500 -1.731 RESID 118 (T): CA 58.933 58.933 62.190 -3.257 RESID 118 (T): CB 67.304 67.304 70.146 -2.842 RESID 118 (T): H 7.998 7.998 8.557 -0.559 RESID 119 (N): N 120.253 120.253 118.235 2.018 RESID 119 (N): HA 4.703 4.703 5.026 -0.323 RESID 119 (N): C 172.353 172.353 173.719 -1.366 RESID 119 (N): CA 50.228 50.228 52.990 -2.762 RESID 119 (N): CB 35.376 35.376 41.556 -6.180 RESID 119 (N): H 8.381 8.381 7.889 0.492 RESID 120 (H): HA 4.086 4.086 4.724 -0.638 RESID 120 (H): C 173.395 173.395 176.001 -2.606 RESID 120 (H): CA 55.139 55.139 57.712 -2.574 RESID 120 (H): CB 28.422 28.422 31.758 -3.336 RESID 121 (K): N 119.527 119.527 120.536 -1.009 RESID 121 (K): HA 3.780 3.780 3.944 -0.164 RESID 121 (K): C 176.053 176.053 178.645 -2.592 RESID 121 (K): CA 56.963 56.963 58.907 -1.944 RESID 121 (K): CB 29.660 29.660 31.818 -2.158 RESID 121 (K): H 8.106 8.106 8.698 -0.592 RESID 122 (A): N 121.585 121.585 121.069 0.516 RESID 122 (A): HA 3.721 3.721 3.962 -0.241 RESID 122 (A): C 175.128 175.128 179.163 -4.035 RESID 122 (A): CA 51.591 51.591 54.660 -3.069 RESID 122 (A): CB 15.704 15.704 17.829 -2.125 RESID 122 (A): H 7.702 7.702 8.298 -0.596 RESID 123 (Y): N 118.803 118.803 120.393 -1.590 RESID 123 (Y): HA 3.366 3.366 4.137 -0.771 RESID 123 (Y): CA 60.091 60.091 61.515 -1.424 RESID 123 (Y): CB 35.102 35.102 37.967 -2.865 RESID 123 (Y): H 7.366 7.366 7.447 -0.081 RESID 124 (V): N 117.530 117.530 117.898 -0.368 RESID 124 (V): HA 3.199 3.199 3.542 -0.343 RESID 124 (V): C 175.375 175.375 178.139 -2.764 RESID 124 (V): CA 64.583 64.583 66.999 -2.416 RESID 124 (V): CB 29.203 29.203 31.326 -2.123 RESID 124 (V): H 7.757 7.757 7.486 0.271 RESID 125 (S): N 114.023 114.023 115.065 -1.042 RESID 125 (S): HA 4.035 4.035 3.985 0.050 RESID 125 (S): C 174.636 174.636 176.710 -2.074 RESID 125 (S): CA 58.885 58.885 61.874 -2.989 RESID 125 (S): CB 59.666 59.666 62.769 -3.103 RESID 125 (S): H 7.622 7.622 7.570 0.052 RESID 126 (H): N 119.457 119.457 119.194 0.263 RESID 126 (H): HA 4.196 4.196 4.084 0.112 RESID 126 (H): C 172.942 172.942 177.504 -4.562 RESID 126 (H): CA 54.918 54.918 58.359 -3.442 RESID 126 (H): CB 26.079 26.079 29.415 -3.336 RESID 126 (H): H 8.067 8.067 7.812 0.255 RESID 127 (F): N 120.628 120.628 121.101 -0.473 RESID 127 (F): HA 3.199 3.199 3.874 -0.675 RESID 127 (F): C 173.515 173.515 177.424 -3.909 RESID 127 (F): CA 60.681 60.681 60.059 0.622 RESID 127 (F): CB 36.367 36.367 38.821 -2.454 RESID 127 (F): H 9.083 9.083 8.382 0.701 RESID 128 (N): N 114.858 114.858 117.779 -2.921 RESID 128 (N): HA 4.078 4.078 3.968 0.110 RESID 128 (N): C 175.338 175.338 178.012 -2.674 RESID 128 (N): CA 54.250 54.250 55.904 -1.654 RESID 128 (N): CB 36.021 36.021 37.788 -1.767 RESID 128 (N): H 7.858 7.858 8.209 -0.351 RESID 129 (E): N 119.811 119.811 119.269 0.542 RESID 129 (E): HA 4.041 4.041 4.130 -0.089 RESID 129 (E): C 176.941 176.941 178.599 -1.658 RESID 129 (E): CA 56.632 56.632 58.837 -2.205 RESID 129 (E): CB 26.938 26.938 29.502 -2.564 RESID 129 (E): H 7.569 7.569 7.709 -0.140 RESID 130 (W): N 120.585 120.585 117.867 2.718 RESID 130 (W): HA 4.472 4.472 4.616 -0.144 RESID 130 (W): C 174.262 174.262 175.400 -1.138 RESID 130 (W): CA 54.673 54.673 56.255 -1.583 RESID 130 (W): CB 26.956 26.956 29.175 -2.219 RESID 130 (W): H 7.964 7.964 7.820 0.144 RESID 131 (A): N 120.522 120.522 118.545 1.977 RESID 131 (A): HA 3.947 3.947 4.517 -0.570 RESID 131 (A): C 172.489 172.489 175.250 -2.761 RESID 131 (A): CA 48.580 48.580 50.796 -2.216 RESID 131 (A): CB 16.539 16.539 19.802 -3.263 RESID 131 (A): H 8.114 8.114 7.020 1.094 RESID 132 (D): N 117.666 117.666 120.395 -2.729 RESID 132 (D): HA 4.206 4.206 4.347 -0.141 RESID 132 (D): C 173.779 173.779 177.169 -3.390 RESID 132 (D): CA 54.313 54.313 55.905 -1.592 RESID 132 (D): CB 39.456 39.456 40.631 -1.175 RESID 132 (D): H 6.768 6.768 7.838 -1.070 RESID 133 (G): N 114.922 114.922 111.630 3.292 RESID 133 (G): C 172.101 172.101 173.877 -1.776 RESID 133 (G): CA 42.509 42.509 44.743 -2.234 RESID 133 (G): H 8.645 8.645 8.375 0.270 RESID 134 (L): N 120.101 120.101 120.535 -0.434 RESID 134 (L): HA 4.462 4.462 4.699 -0.237 RESID 134 (L): C 174.098 174.098 175.584 -1.486 RESID 134 (L): CA 51.084 51.084 53.108 -2.023 RESID 134 (L): CB 40.509 40.509 44.809 -4.300 RESID 134 (L): H 8.049 8.049 7.527 0.522 RESID 135 (N): N 119.258 119.258 121.576 -2.318 RESID 135 (N): HA 4.639 4.639 4.825 -0.186 RESID 135 (N): C 170.564 170.564 174.238 -3.674 RESID 135 (N): CA 49.253 49.253 52.687 -3.434 RESID 135 (N): CB 33.618 33.618 38.070 -4.452 RESID 135 (N): H 8.567 8.567 8.809 -0.242 RESID 136 (V): N 125.460 125.460 125.696 -0.236 RESID 136 (V): HA 4.596 4.596 4.528 0.068 RESID 136 (V): C 175.318 175.318 176.630 -1.312 RESID 136 (V): CA 58.722 58.722 63.362 -4.640 RESID 136 (V): CB 29.299 29.299 31.650 -2.351 RESID 136 (V): H 7.660 7.660 8.130 -0.470 RESID 137 (I): N 122.021 122.021 124.290 -2.269 RESID 137 (I): HA 4.428 4.428 4.746 -0.318 RESID 137 (I): C 173.943 173.943 174.802 -0.859 RESID 137 (I): CA 58.958 58.958 59.760 -0.802 RESID 137 (I): CB 36.169 36.169 38.983 -2.814 RESID 137 (I): H 9.151 9.151 8.558 0.593 RESID 138 (G): N 108.192 108.192 108.229 -0.037 RESID 138 (G): CA 43.494 43.494 45.715 -2.221 RESID 138 (G): H 6.675 6.675 7.435 -0.760 RESID 139 (V): N 119.673 119.673 123.632 -3.959 RESID 139 (V): HA 5.320 5.320 4.848 0.472 RESID 139 (V): C 172.291 172.291 174.197 -1.906 RESID 139 (V): CA 58.209 58.209 60.654 -2.445 RESID 139 (V): CB 32.639 32.639 32.644 -0.005 RESID 139 (V): H 8.158 8.158 8.869 -0.711 RESID 140 (A): N 127.104 127.104 127.659 -0.555 RESID 140 (A): HA 4.596 4.596 5.008 -0.412 RESID 140 (A): C 171.057 171.057 174.932 -3.875 RESID 140 (A): CA 48.883 48.883 50.011 -1.128 RESID 140 (A): CB 21.428 21.428 22.499 -1.071 RESID 140 (A): H 9.145 9.145 8.380 0.765 RESID 141 (R): N 118.828 118.828 118.942 -0.114 RESID 141 (R): HA 2.740 2.740 4.523 -1.783 RESID 141 (R): C 173.524 173.524 176.142 -2.618 RESID 141 (R): CA 51.886 51.886 54.815 -2.929 RESID 141 (R): CB 28.454 28.454 32.216 -3.762 RESID 141 (R): H 7.759 7.759 8.310 -0.551 RESID 142 (D): N 125.557 125.557 121.492 4.065 RESID 142 (D): HA 3.779 3.779 4.232 -0.453 RESID 142 (D): C 169.292 169.292 175.039 -5.747 RESID 142 (D): CA 53.622 53.622 55.956 -2.334 RESID 142 (D): CB 37.080 37.080 40.739 -3.659 RESID 142 (D): H 9.087 9.087 8.393 0.694 RESID 143 (D): N 119.094 119.094 118.922 0.172 RESID 143 (D): HA 4.254 4.254 4.614 -0.360 RESID 143 (D): C 175.557 175.557 175.188 0.369 RESID 143 (D): CA 49.079 49.079 53.622 -4.543 RESID 143 (D): CB 36.442 36.442 38.977 -2.535 RESID 143 (D): H 8.175 8.175 8.535 -0.360 RESID 144 (S): N 115.438 115.438 115.320 0.118 RESID 144 (S): HA 3.745 3.745 4.429 -0.684 RESID 144 (S): C 172.820 172.820 174.312 -1.492 RESID 144 (S): CA 59.336 59.336 58.350 0.986 RESID 144 (S): CB 60.839 60.839 64.138 -3.299 RESID 144 (S): H 7.742 7.742 7.864 -0.122 RESID 145 (E): N 119.631 119.631 119.838 -0.207 RESID 145 (E): HA 4.319 4.319 4.137 0.182 RESID 145 (E): C 171.927 171.927 175.795 -3.868 RESID 145 (E): CA 52.084 52.084 55.598 -3.514 RESID 145 (E): CB 26.774 26.774 29.766 -2.992 RESID 145 (E): H 7.924 7.924 8.119 -0.195 RESID 146 (V): N 118.791 118.791 119.558 -0.767 RESID 146 (V): HA 2.956 2.956 3.634 -0.678 RESID 146 (V): C 174.582 174.582 176.210 -1.628 RESID 146 (V): CA 64.078 64.078 65.475 -1.397 RESID 146 (V): CB 29.140 29.140 31.174 -2.034 RESID 146 (V): H 6.393 6.393 7.554 -1.161 RESID 147 (D): N 119.410 119.410 115.421 3.989 RESID 147 (D): HA 4.070 4.070 4.371 -0.301 RESID 147 (D): C 174.774 174.774 177.496 -2.722 RESID 147 (D): CA 54.322 54.322 56.558 -2.236 RESID 147 (D): CB 37.204 37.204 40.668 -3.464 RESID 147 (D): H 8.393 8.393 8.329 0.064 RESID 148 (K): N 119.422 119.422 118.085 1.337 RESID 148 (K): HA 3.951 3.951 4.336 -0.385 RESID 148 (K): C 176.410 176.410 178.777 -2.367 RESID 148 (K): CA 55.736 55.736 58.077 -2.341 RESID 148 (K): CB 29.576 29.576 32.796 -3.220 RESID 148 (K): H 7.078 7.078 7.136 -0.058 RESID 149 (W): N 118.168 118.168 120.667 -2.499 RESID 149 (W): HA 4.601 4.601 4.830 -0.229 RESID 149 (W): C 174.199 174.199 175.950 -1.751 RESID 149 (W): CA 53.795 53.795 55.951 -2.156 RESID 149 (W): CB 27.011 27.011 27.774 -0.763 RESID 149 (W): H 7.914 7.914 7.423 0.491 RESID 150 (S): N 109.636 109.636 112.543 -2.907 RESID 150 (S): HA 4.242 4.242 4.718 -0.476 RESID 150 (S): C 170.173 170.173 173.983 -3.810 RESID 150 (S): CA 56.912 56.912 58.151 -1.239 RESID 150 (S): CB 62.087 62.087 64.326 -2.239 RESID 150 (S): H 7.814 7.814 7.345 0.469 N HA C CA CB H RESID 3 (A): -0.970 -0.116 -1.122 -3.441 -3.028 -0.022 RESID 4 (K): -0.506 -0.348 -1.524 -1.701 -0.911 0.187 RESID 5 (K): 5.599 0.073 -1.735 -1.217 -4.136 1.593 RESID 6 (T): 11.175 0.328 -3.063 -0.958 -3.770 -0.026 RESID 7 (L): 4.219 -0.140 ----- -2.612 -4.991 0.019 RESID 8 (I): 3.145 -0.025 ----- -3.042 -3.572 1.236 RESID 9 (L): -1.552 0.756 ----- -3.430 0.414 0.637 RESID 10 (Y): -7.420 0.621 ----- -2.144 0.083 -0.714 RESID 11 (Y): -5.894 -0.225 ----- -3.919 0.629 -0.330 RESID 14 (S): ----- ----- ----- -3.638 -2.296 ----- RESID 15 (G): 2.154 ----- ----- -1.851 ----- -0.593 RESID 17 (T): ----- -0.159 ----- 1.174 -4.307 ----- RESID 18 (K): ----- -0.963 -4.488 -2.110 -2.767 ----- RESID 19 (K): -1.829 -0.074 -1.250 -2.611 -2.836 0.059 RESID 20 (M): 3.968 0.213 -1.738 -3.579 -3.741 -0.964 RESID 21 (A): 3.489 -1.176 -2.138 -0.619 -3.762 0.498 RESID 22 (E): -3.003 -0.487 -2.660 -2.272 -3.177 0.166 RESID 23 (K): 3.068 -0.225 -1.777 -2.378 -2.805 -0.425 RESID 24 (I): 1.786 -0.204 -2.537 -1.596 -2.616 0.714 RESID 25 (N): 1.929 -0.137 -3.043 -3.800 -0.687 -0.193 RESID 26 (S): -0.098 -0.268 -3.131 -1.678 -2.762 -0.308 RESID 27 (E): 1.169 -0.125 -3.456 -2.988 -3.485 -0.195 RESID 28 (I): -1.130 -0.057 -2.795 -2.487 -4.434 -0.066 RESID 29 (K): 4.107 -0.338 -2.725 -1.244 -3.439 -0.052 RESID 30 (D): -0.398 0.011 -3.785 -1.961 -4.020 0.128 RESID 31 (S): -0.161 -0.054 -3.704 -4.186 -1.771 0.202 RESID 32 (E): 1.365 0.033 -3.211 -2.936 -2.801 -0.068 RESID 33 (L): 7.648 -0.063 -1.857 -1.743 -1.295 0.246 RESID 34 (K): 4.125 0.107 -4.166 -1.585 -2.969 0.407 RESID 35 (E): 0.366 -0.821 -2.685 -3.016 -1.699 0.047 RESID 36 (V): 6.531 -0.788 -3.996 -0.889 -5.019 0.242 RESID 37 (K): 1.847 -0.005 ----- -2.711 -2.084 -1.396 RESID 38 (V): -2.765 0.164 -1.427 -1.728 -1.967 0.120 RESID 39 (S): 0.370 -0.537 -1.280 -1.774 -3.419 0.402 RESID 40 (E): 3.211 -0.260 -2.072 -1.237 -3.419 0.271 RESID 41 (G): 3.539 ----- ----- -1.449 ----- 0.352 RESID 44 (D): 3.754 ----- ----- ----- -1.019 -0.436 RESID 45 (A): ----- -0.589 ----- -1.063 -4.898 ----- RESID 47 (M): ----- ----- ----- -0.472 -7.636 ----- RESID 48 (Y): 0.662 -0.269 -4.305 -2.260 -3.992 -0.619 RESID 49 (K): -1.480 ----- ----- ----- ----- -0.594 RESID 50 (T): 0.131 ----- ----- ----- -2.440 -0.284 RESID 51 (S): -1.007 -1.042 -3.484 -3.126 -4.162 0.038 RESID 54 (A): 3.078 0.195 ----- -1.095 -2.020 -0.036 RESID 55 (L): -4.664 0.029 ----- -1.488 -3.179 -0.595 RESID 58 (I): ----- -0.435 ----- -0.042 -3.976 ----- RESID 59 (Q): -2.532 -0.385 ----- -0.781 -2.662 0.353 RESID 60 (G): -4.854 ----- ----- -2.442 ----- -0.894 RESID 61 (N): -1.214 -0.325 ----- -1.280 -3.231 -0.011 RESID 64 (F): 0.407 -0.014 ----- -2.252 -2.984 0.532 RESID 65 (P): ----- -0.087 -2.401 -2.842 -2.664 ----- RESID 66 (E): 0.803 -0.058 -2.308 -3.279 -2.884 -0.249 RESID 67 (I): -1.316 0.545 -2.601 -2.846 -1.807 0.364 RESID 68 (Q): 2.986 -0.332 -2.222 -2.554 -5.965 0.312 RESID 69 (L): 7.202 -0.404 -2.675 -1.799 -1.617 -0.075 RESID 70 (D): 3.577 -0.146 ----- -2.677 -3.301 -0.314 RESID 71 (N): -1.461 -0.352 -2.933 -1.473 -2.254 -0.073 RESID 72 (I): 0.462 -0.193 -4.227 -3.626 -0.407 0.152 RESID 73 (D): 3.810 0.047 -1.835 -3.532 -4.973 0.106 RESID 74 (Y): -1.587 -0.809 -3.552 0.691 -3.729 -1.135 RESID 75 (N): -6.412 0.190 -3.022 -2.554 -3.298 -0.640 RESID 76 (N): 1.156 -0.070 -3.881 -2.600 -2.684 -0.156 RESID 77 (Y): -0.421 -0.199 -2.188 -3.156 -3.364 0.284 RESID 78 (D): 2.474 -0.133 -2.946 -0.107 -2.691 0.424 RESID 79 (L): 3.903 -0.089 -3.688 -3.156 -4.184 0.045 RESID 80 (I): 5.063 0.266 -2.591 -2.614 -3.656 0.209 RESID 81 (L): 0.994 -0.212 -2.587 -4.075 -3.166 0.259 RESID 82 (I): 0.792 0.031 -1.595 -3.108 -4.209 0.622 RESID 83 (G): 10.036 ----- ----- -2.134 ----- 1.682 RESID 84 (S): 1.649 0.494 ----- -3.665 -1.148 -0.305 RESID 85 (P): ----- 0.643 -1.800 -3.352 -1.355 ----- RESID 86 (V): -0.285 0.065 -0.695 -2.296 -5.362 0.229 RESID 87 (W): 1.177 0.179 -1.392 -7.300 -3.733 1.180 RESID 88 (S): 4.978 -0.719 -1.605 -2.076 -5.926 1.504 RESID 89 (G): -9.142 ----- ----- -4.088 ----- -1.875 RESID 90 (Y): 5.748 -0.806 ----- 0.320 0.193 0.371 RESID 91 (P): ----- 0.562 -5.266 -5.000 -5.821 ----- RESID 92 (A): -1.209 -1.136 0.733 -1.592 -5.573 -0.442 RESID 93 (T): 3.437 -0.348 ----- 7.731 -3.808 -1.118 RESID 94 (P): ----- -0.469 ----- -0.251 -2.508 ----- RESID 95 (I): -7.993 -0.920 -0.869 -1.740 -4.981 0.051 RESID 96 (K): 0.112 -1.687 -2.764 -0.123 -5.196 -1.175 RESID 97 (T): -4.349 -0.601 -3.146 -3.631 -2.900 -1.968 RESID 98 (L): -0.772 -0.468 -4.009 -2.172 -1.027 -0.526 RESID 99 (L): 2.366 -0.291 -1.540 -1.848 -1.232 0.040 RESID 100 (D): 1.232 -0.285 -1.629 -2.018 -3.607 0.154 RESID 101 (Q): -0.110 -0.067 -3.124 -2.986 -3.631 -0.211 RESID 102 (M): 1.707 -0.749 -4.548 -3.208 -0.092 -0.008 RESID 103 (K): -3.737 -0.335 -3.512 -1.891 -2.249 -1.203 RESID 104 (N): -0.817 -0.133 -1.942 -2.517 -4.156 0.350 RESID 105 (Y): -0.488 0.165 -0.481 -3.936 -3.153 0.382 RESID 106 (R): 4.464 0.058 ----- -2.062 -4.931 1.038 RESID 107 (G): ----- ----- ----- -3.001 ----- ----- RESID 108 (E): -3.399 -0.077 ----- -1.600 -4.318 -0.805 RESID 109 (V): 4.643 0.354 ----- -3.684 -2.130 0.073 RESID 110 (A): -0.886 -0.268 ----- -1.836 -3.444 -0.078 RESID 111 (S): -3.176 0.185 ----- -4.081 -3.128 -0.534 RESID 112 (F): 4.278 0.684 ----- -5.044 -1.245 -0.129 RESID 113 (F): -1.808 0.897 -1.766 -5.100 -3.218 -0.594 RESID 114 (T): -3.286 0.279 -2.446 -4.330 -1.626 -0.665 RESID 115 (S): -3.094 -0.144 -1.601 -2.711 -3.017 -0.046 RESID 116 (A): 0.535 -0.627 -2.775 -2.365 -3.042 0.343 RESID 117 (G): -1.767 ----- -3.938 -4.073 ----- -0.302 RESID 118 (T): -1.362 -0.138 -1.731 -3.257 -2.842 -0.559 RESID 119 (N): 2.018 -0.323 -1.366 -2.762 -6.180 0.492 RESID 120 (H): ----- -0.638 -2.606 -2.574 -3.336 ----- RESID 121 (K): -1.009 -0.164 -2.592 -1.944 -2.158 -0.592 RESID 122 (A): 0.516 -0.241 -4.035 -3.069 -2.125 -0.596 RESID 123 (Y): -1.590 -0.771 ----- -1.424 -2.865 -0.081 RESID 124 (V): -0.368 -0.343 -2.764 -2.416 -2.123 0.271 RESID 125 (S): -1.042 0.050 -2.074 -2.989 -3.103 0.052 RESID 126 (H): 0.263 0.112 -4.562 -3.442 -3.336 0.255 RESID 127 (F): -0.473 -0.675 -3.909 0.622 -2.454 0.701 RESID 128 (N): -2.921 0.110 -2.674 -1.654 -1.767 -0.351 RESID 129 (E): 0.542 -0.089 -1.658 -2.205 -2.564 -0.140 RESID 130 (W): 2.718 -0.144 -1.138 -1.583 -2.219 0.144 RESID 131 (A): 1.977 -0.570 -2.761 -2.216 -3.263 1.094 RESID 132 (D): -2.729 -0.141 -3.390 -1.592 -1.175 -1.070 RESID 133 (G): 3.292 ----- -1.776 -2.234 ----- 0.270 RESID 134 (L): -0.434 -0.237 -1.486 -2.023 -4.300 0.522 RESID 135 (N): -2.318 -0.186 -3.674 -3.434 -4.452 -0.242 RESID 136 (V): -0.236 0.068 -1.312 -4.640 -2.351 -0.470 RESID 137 (I): -2.269 -0.318 -0.859 -0.802 -2.814 0.593 RESID 138 (G): -0.037 ----- ----- -2.221 ----- -0.760 RESID 139 (V): -3.959 0.472 -1.906 -2.445 -0.005 -0.711 RESID 140 (A): -0.555 -0.412 -3.875 -1.128 -1.071 0.765 RESID 141 (R): -0.114 -1.783 -2.618 -2.929 -3.762 -0.551 RESID 142 (D): 4.065 -0.453 -5.747 -2.334 -3.659 0.694 RESID 143 (D): 0.172 -0.360 0.369 -4.543 -2.535 -0.360 RESID 144 (S): 0.118 -0.684 -1.492 0.986 -3.299 -0.122 RESID 145 (E): -0.207 0.182 -3.868 -3.514 -2.992 -0.195 RESID 146 (V): -0.767 -0.678 -1.628 -1.397 -2.034 -1.161 RESID 147 (D): 3.989 -0.301 -2.722 -2.236 -3.464 0.064 RESID 148 (K): 1.337 -0.385 -2.367 -2.341 -3.220 -0.058 RESID 149 (W): -2.499 -0.229 -1.751 -2.156 -0.763 0.491 RESID 150 (S): -2.907 -0.476 -3.810 -1.239 -2.239 0.469 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 124 Average Difference: -0.457 +/- 3.321 ppm DATA CS_STAT_INFO HA RMS: 0.481 ppm Count: 123 Average Difference: 0.210 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 2.803 ppm Count: 98 Average Difference: 2.554 +/- 1.160 ppm DATA CS_STAT_INFO CA RMS: 2.762 ppm Count: 134 Average Difference: 2.289 +/- 1.552 ppm DATA CS_STAT_INFO CB RMS: 3.287 ppm Count: 127 Average Difference: 2.958 +/- 1.439 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 124 Average Difference: 0.048 +/- 0.620 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.081 -0.665 RESID 2 (M): CA 52.847 52.847 54.927 -2.080 RESID 2 (M): CB 30.672 30.672 34.821 -4.149 RESID 3 (A): N 125.563 125.563 126.705 -1.142 RESID 3 (A): HA 4.372 4.372 4.569 -0.197 RESID 3 (A): C 174.728 174.728 176.424 -1.696 RESID 3 (A): CA 49.348 49.348 52.441 -3.093 RESID 3 (A): CB 16.935 16.935 20.579 -3.644 RESID 3 (A): H 8.342 8.342 8.267 0.075 RESID 4 (K): N 121.767 121.767 121.676 0.091 RESID 4 (K): HA 4.230 4.230 4.513 -0.283 RESID 4 (K): C 174.577 174.577 175.927 -1.350 RESID 4 (K): CA 53.989 53.989 55.723 -1.734 RESID 4 (K): CB 31.555 31.555 31.841 -0.286 RESID 4 (K): H 8.500 8.500 8.301 0.199 RESID 5 (K): N 129.654 129.654 123.136 6.518 RESID 5 (K): HA 4.526 4.526 4.551 -0.025 RESID 5 (K): C 174.731 174.731 176.599 -1.868 RESID 5 (K): CA 54.746 54.746 55.970 -1.224 RESID 5 (K): CB 29.894 29.894 33.833 -3.938 RESID 5 (K): H 10.035 10.035 8.301 1.734 RESID 6 (T): N 126.212 126.212 114.278 11.934 RESID 6 (T): HA 5.654 5.654 5.276 0.378 RESID 6 (T): C 169.897 169.897 173.138 -3.241 RESID 6 (T): CA 60.647 60.647 61.784 -1.137 RESID 6 (T): CB 68.152 68.152 72.143 -3.991 RESID 6 (T): H 8.557 8.557 8.435 0.122 RESID 7 (L): N 130.776 130.776 124.315 6.461 RESID 7 (L): HA 4.619 4.619 5.349 -0.730 RESID 7 (L): CA 50.096 50.096 53.180 -3.084 RESID 7 (L): CB 41.043 41.043 46.491 -5.448 RESID 7 (L): H 8.610 8.610 8.816 -0.206 RESID 8 (I): N 127.175 127.175 120.563 6.612 RESID 8 (I): HA 4.856 4.856 4.836 0.020 RESID 8 (I): CA 57.392 57.392 60.669 -3.277 RESID 8 (I): CB 36.864 36.864 41.452 -4.588 RESID 8 (I): H 9.263 9.263 8.315 0.948 RESID 9 (L): N 127.117 127.117 126.318 0.799 RESID 9 (L): HA 5.696 5.696 5.054 0.642 RESID 9 (L): CA 49.952 49.952 53.872 -3.920 RESID 9 (L): CB 43.827 43.827 44.775 -0.948 RESID 9 (L): H 9.262 9.262 8.299 0.963 RESID 10 (Y): N 113.544 113.544 120.246 -6.702 RESID 10 (Y): HA 5.531 5.531 4.877 0.654 RESID 10 (Y): CA 52.829 52.829 55.285 -2.456 RESID 10 (Y): CB 38.615 38.615 37.767 0.848 RESID 10 (Y): H 7.425 7.425 8.153 -0.728 RESID 11 (Y): N 121.235 121.235 126.169 -4.934 RESID 11 (Y): HA 4.810 4.810 4.497 0.313 RESID 11 (Y): CA 53.889 53.889 58.557 -4.668 RESID 11 (Y): CB 40.467 40.467 37.402 3.065 RESID 11 (Y): H 7.781 7.781 8.209 -0.428 RESID 14 (S): CA 54.675 54.675 58.367 -3.692 RESID 14 (S): CB 61.621 61.621 63.094 -1.473 RESID 15 (G): N 110.420 110.420 109.966 0.454 RESID 15 (G): CA 43.727 43.727 45.898 -2.171 RESID 15 (G): H 7.757 7.757 7.494 0.263 RESID 17 (T): HA 4.122 4.122 4.106 0.016 RESID 17 (T): CA 64.748 64.748 63.324 1.424 RESID 17 (T): CB 64.532 64.532 68.531 -3.999 RESID 18 (K): HA 2.918 2.918 3.837 -0.919 RESID 18 (K): C 173.812 173.812 177.732 -3.920 RESID 18 (K): CA 57.003 57.003 58.881 -1.878 RESID 18 (K): CB 29.768 29.768 32.539 -2.771 RESID 19 (K): N 116.699 116.699 118.293 -1.594 RESID 19 (K): HA 3.948 3.948 4.075 -0.127 RESID 19 (K): C 177.221 177.221 177.906 -0.685 RESID 19 (K): CA 56.421 56.421 58.769 -2.348 RESID 19 (K): CB 29.634 29.634 32.486 -2.853 RESID 19 (K): H 7.476 7.476 7.618 -0.142 RESID 20 (M): N 118.946 118.946 116.590 2.356 RESID 20 (M): HA 4.474 4.474 4.415 0.059 RESID 20 (M): C 173.826 173.826 175.351 -1.525 RESID 20 (M): CA 52.285 52.285 55.854 -3.569 RESID 20 (M): CB 26.921 26.921 30.913 -3.992 RESID 20 (M): H 7.457 7.457 8.497 -1.040 RESID 21 (A): N 123.375 123.375 120.507 2.868 RESID 21 (A): HA 3.552 3.552 4.697 -1.145 RESID 21 (A): C 176.542 176.542 178.840 -2.298 RESID 21 (A): CA 52.651 52.651 53.316 -0.665 RESID 21 (A): CB 16.282 16.282 19.686 -3.404 RESID 21 (A): H 8.549 8.549 8.095 0.454 RESID 22 (E): N 116.906 116.906 120.021 -3.115 RESID 22 (E): HA 3.673 3.673 3.991 -0.318 RESID 22 (E): C 176.658 176.658 179.118 -2.460 RESID 22 (E): CA 56.605 56.605 59.124 -2.519 RESID 22 (E): CB 26.649 26.649 29.612 -2.963 RESID 22 (E): H 8.085 8.085 7.739 0.346 RESID 23 (K): N 123.301 123.301 119.674 3.627 RESID 23 (K): HA 3.820 3.820 4.033 -0.213 RESID 23 (K): C 177.363 177.363 179.452 -2.089 RESID 23 (K): CA 56.971 56.971 59.212 -2.241 RESID 23 (K): CB 29.531 29.531 32.124 -2.593 RESID 23 (K): H 7.703 7.703 7.548 0.155 RESID 24 (I): N 121.894 121.894 119.972 1.922 RESID 24 (I): HA 3.296 3.296 3.867 -0.571 RESID 24 (I): C 174.944 174.944 177.591 -2.647 RESID 24 (I): CA 63.233 63.233 64.503 -1.270 RESID 24 (I): CB 34.744 34.744 37.722 -2.978 RESID 24 (I): H 8.458 8.458 8.060 0.398 RESID 25 (N): N 118.580 118.580 117.831 0.749 RESID 25 (N): HA 4.234 4.234 4.337 -0.103 RESID 25 (N): C 173.567 173.567 177.569 -4.002 RESID 25 (N): CA 52.324 52.324 56.144 -3.820 RESID 25 (N): CB 38.183 38.183 38.629 -0.446 RESID 25 (N): H 8.273 8.273 8.339 -0.066 RESID 26 (S): N 112.132 112.132 113.099 -0.967 RESID 26 (S): HA 4.148 4.148 4.300 -0.152 RESID 26 (S): C 172.083 172.083 174.814 -2.731 RESID 26 (S): CA 57.865 57.865 60.630 -2.765 RESID 26 (S): CB 60.816 60.816 63.551 -2.735 RESID 26 (S): H 7.444 7.444 7.637 -0.193 RESID 27 (E): N 120.080 120.080 119.067 1.013 RESID 27 (E): HA 4.100 4.100 4.357 -0.257 RESID 27 (E): C 173.647 173.647 177.131 -3.484 RESID 27 (E): CA 54.202 54.202 56.858 -2.656 RESID 27 (E): CB 26.884 26.884 30.588 -3.704 RESID 27 (E): H 7.453 7.453 7.760 -0.307 RESID 28 (I): N 118.759 118.759 120.995 -2.236 RESID 28 (I): HA 4.204 4.204 4.181 0.023 RESID 28 (I): C 172.474 172.474 175.938 -3.464 RESID 28 (I): CA 57.747 57.747 60.774 -3.027 RESID 28 (I): CB 35.798 35.798 39.695 -3.897 RESID 28 (I): H 7.258 7.258 7.525 -0.267 RESID 29 (K): N 130.618 130.618 126.478 4.140 RESID 29 (K): HA 4.005 4.005 4.243 -0.238 RESID 29 (K): C 174.375 174.375 176.190 -1.815 RESID 29 (K): CA 55.659 55.659 56.654 -0.995 RESID 29 (K): CB 29.560 29.560 32.751 -3.191 RESID 29 (K): H 8.588 8.588 8.542 0.046 RESID 30 (D): N 119.366 119.366 122.293 -2.927 RESID 30 (D): HA 4.402 4.402 4.335 0.067 RESID 30 (D): C 172.580 172.580 175.527 -2.947 RESID 30 (D): CA 53.624 53.624 55.327 -1.703 RESID 30 (D): CB 36.828 36.828 40.464 -3.636 RESID 30 (D): H 8.940 8.940 8.870 0.070 RESID 31 (S): N 114.035 114.035 112.809 1.226 RESID 31 (S): HA 4.781 4.781 4.758 0.023 RESID 31 (S): C 171.136 171.136 174.648 -3.512 RESID 31 (S): CA 55.638 55.638 58.414 -2.776 RESID 31 (S): CB 62.388 62.388 64.970 -2.582 RESID 31 (S): H 8.030 8.030 7.841 0.189 RESID 32 (E): N 121.406 121.406 118.618 2.788 RESID 32 (E): HA 4.735 4.735 4.645 0.090 RESID 32 (E): C 171.205 171.205 174.602 -3.397 RESID 32 (E): CA 52.069 52.069 55.569 -3.500 RESID 32 (E): CB 30.890 30.890 33.714 -2.824 RESID 32 (E): H 8.188 8.188 8.734 -0.546 RESID 33 (L): N 126.143 126.143 122.142 4.001 RESID 33 (L): HA 5.285 5.285 5.121 0.164 RESID 33 (L): C 173.401 173.401 176.003 -2.602 RESID 33 (L): CA 51.334 51.334 54.052 -2.718 RESID 33 (L): CB 43.623 43.623 44.262 -0.639 RESID 33 (L): H 8.627 8.627 8.577 0.050 RESID 34 (K): N 127.122 127.122 125.382 1.740 RESID 34 (K): HA 4.599 4.599 4.764 -0.165 RESID 34 (K): C 169.644 169.644 174.677 -5.033 RESID 34 (K): CA 52.353 52.353 54.404 -2.050 RESID 34 (K): CB 34.172 34.172 36.552 -2.380 RESID 34 (K): H 9.399 9.399 8.893 0.506 RESID 35 (E): N 122.766 122.766 120.389 2.377 RESID 35 (E): HA 3.358 3.358 4.024 -0.666 RESID 35 (E): C 172.875 172.875 174.527 -1.652 RESID 35 (E): CA 52.640 52.640 55.472 -2.832 RESID 35 (E): CB 29.268 29.268 31.280 -2.012 RESID 35 (E): H 8.166 8.166 8.452 -0.286 RESID 36 (V): N 126.674 126.674 120.914 5.760 RESID 36 (V): HA 3.861 3.861 4.242 -0.381 RESID 36 (V): C 171.451 171.451 174.968 -3.517 RESID 36 (V): CA 59.537 59.537 60.980 -1.443 RESID 36 (V): CB 29.689 29.689 33.648 -3.959 RESID 36 (V): H 8.632 8.632 8.106 0.526 RESID 37 (K): N 126.181 126.181 127.900 -1.719 RESID 37 (K): HA 4.939 4.939 4.831 0.108 RESID 37 (K): CA 52.179 52.179 54.091 -1.912 RESID 37 (K): CB 32.898 32.898 35.520 -2.622 RESID 37 (K): H 7.867 7.867 8.665 -0.798 RESID 38 (V): N 113.540 113.540 115.900 -2.360 RESID 38 (V): HA 4.686 4.686 4.652 0.034 RESID 38 (V): C 173.633 173.633 175.278 -1.645 RESID 38 (V): CA 57.284 57.284 60.693 -3.409 RESID 38 (V): CB 31.964 31.964 34.147 -2.183 RESID 38 (V): H 8.389 8.389 8.239 0.150 RESID 39 (S): N 118.860 118.860 118.324 0.536 RESID 39 (S): HA 4.194 4.194 4.550 -0.356 RESID 39 (S): C 173.059 173.059 175.073 -2.014 RESID 39 (S): CA 56.227 56.227 58.743 -2.516 RESID 39 (S): CB 60.771 60.771 64.286 -3.515 RESID 39 (S): H 8.668 8.668 8.691 -0.023 RESID 40 (E): N 125.769 125.769 122.061 3.708 RESID 40 (E): HA 4.157 4.157 4.618 -0.461 RESID 40 (E): C 174.484 174.484 177.004 -2.520 RESID 40 (E): CA 55.550 55.550 56.590 -1.040 RESID 40 (E): CB 27.054 27.054 30.189 -3.135 RESID 40 (E): H 8.878 8.878 8.538 0.340 RESID 41 (G): N 112.165 112.165 106.317 5.848 RESID 41 (G): CA 42.707 42.707 44.452 -1.745 RESID 41 (G): H 8.743 8.743 8.734 0.009 RESID 44 (D): N 122.324 122.324 121.255 1.069 RESID 44 (D): CB 42.156 42.156 40.170 1.986 RESID 44 (D): H 7.918 7.918 8.541 -0.623 RESID 45 (A): HA 4.062 4.062 4.075 -0.013 RESID 45 (A): CA 51.410 51.410 54.363 -2.953 RESID 45 (A): CB 16.376 16.376 19.193 -2.817 RESID 47 (M): CA 54.118 54.118 54.971 -0.853 RESID 47 (M): CB 27.527 27.527 32.937 -5.410 RESID 48 (Y): N 120.075 120.075 118.017 2.058 RESID 48 (Y): HA 4.154 4.154 4.252 -0.098 RESID 48 (Y): C 172.217 172.217 175.079 -2.862 RESID 48 (Y): CA 57.377 57.377 59.250 -1.873 RESID 48 (Y): CB 34.496 34.496 37.270 -2.774 RESID 48 (Y): H 7.810 7.810 7.668 0.142 RESID 49 (K): N 118.369 118.369 118.154 0.215 RESID 49 (K): H 8.116 8.116 8.544 -0.428 RESID 50 (T): N 116.979 116.979 115.898 1.081 RESID 50 (T): CB 66.373 66.373 69.490 -3.117 RESID 50 (T): H 7.741 7.741 8.414 -0.673 RESID 51 (S): N 116.155 116.155 115.934 0.221 RESID 51 (S): HA 3.771 3.771 4.693 -0.922 RESID 51 (S): C 170.563 170.563 173.280 -2.717 RESID 51 (S): CA 54.840 54.840 57.911 -3.071 RESID 51 (S): CB 60.318 60.318 64.545 -4.227 RESID 51 (S): H 7.853 7.853 7.770 0.083 RESID 54 (A): N 123.234 123.234 126.167 -2.933 RESID 54 (A): HA 4.248 4.248 4.398 -0.150 RESID 54 (A): CA 51.268 51.268 53.028 -1.760 RESID 54 (A): CB 16.434 16.434 19.747 -3.313 RESID 54 (A): H 8.207 8.207 8.175 0.032 RESID 55 (L): N 118.603 118.603 120.828 -2.225 RESID 55 (L): HA 3.940 3.940 4.337 -0.397 RESID 55 (L): CA 54.711 54.711 55.368 -0.657 RESID 55 (L): CB 38.913 38.913 41.351 -2.438 RESID 55 (L): H 7.960 7.960 8.143 -0.183 RESID 58 (I): HA 3.676 3.676 4.204 -0.527 RESID 58 (I): CA 61.494 61.494 60.892 0.603 RESID 58 (I): CB 36.054 36.054 39.969 -3.915 RESID 59 (Q): N 117.579 117.579 121.351 -3.772 RESID 59 (Q): HA 4.133 4.133 4.316 -0.183 RESID 59 (Q): CA 54.009 54.009 56.904 -2.895 RESID 59 (Q): CB 26.651 26.651 28.955 -2.304 RESID 59 (Q): H 8.268 8.268 8.458 -0.190 RESID 60 (G): N 107.308 107.308 113.363 -6.055 RESID 60 (G): CA 42.979 42.979 45.329 -2.350 RESID 60 (G): H 7.780 7.780 8.829 -1.049 RESID 61 (N): N 117.747 117.747 119.243 -1.496 RESID 61 (N): HA 4.534 4.534 5.014 -0.480 RESID 61 (N): CA 51.235 51.235 52.549 -1.314 RESID 61 (N): CB 36.424 36.424 39.762 -3.338 RESID 61 (N): H 8.108 8.108 7.714 0.394 RESID 64 (F): N 120.102 120.102 121.575 -1.473 RESID 64 (F): HA 4.379 4.379 4.633 -0.254 RESID 64 (F): CA 51.748 51.748 54.149 -2.401 RESID 64 (F): CB 35.275 35.275 38.037 -2.762 RESID 64 (F): H 8.300 8.300 7.122 1.178 RESID 65 (P): HA 4.335 4.335 4.550 -0.215 RESID 65 (P): C 173.870 173.870 176.124 -2.254 RESID 65 (P): CA 60.017 60.017 62.850 -2.833 RESID 65 (P): CB 29.635 29.635 32.586 -2.951 RESID 66 (E): N 121.258 121.258 121.679 -0.421 RESID 66 (E): HA 4.234 4.234 4.524 -0.290 RESID 66 (E): C 173.981 173.981 176.780 -2.799 RESID 66 (E): CA 53.787 53.787 55.298 -1.511 RESID 66 (E): CB 27.775 27.775 31.168 -3.393 RESID 66 (E): H 8.316 8.316 8.531 -0.215 RESID 67 (I): N 114.290 114.290 118.527 -4.237 RESID 67 (I): HA 5.129 5.129 4.465 0.664 RESID 67 (I): C 172.700 172.700 175.775 -3.075 RESID 67 (I): CA 56.439 56.439 59.769 -3.330 RESID 67 (I): CB 39.159 39.159 38.968 0.191 RESID 67 (I): H 8.366 8.366 8.381 -0.015 RESID 68 (Q): N 121.422 121.422 120.095 1.327 RESID 68 (Q): HA 4.501 4.501 4.689 -0.188 RESID 68 (Q): C 171.675 171.675 173.827 -2.152 RESID 68 (Q): CA 52.273 52.273 54.730 -2.457 RESID 68 (Q): CB 27.143 27.143 32.722 -5.579 RESID 68 (Q): H 8.737 8.737 8.353 0.384 RESID 69 (L): N 125.311 125.311 117.083 8.228 RESID 69 (L): HA 4.506 4.506 4.657 -0.151 RESID 69 (L): C 172.634 172.634 175.054 -2.420 RESID 69 (L): CA 51.759 51.759 53.975 -2.216 RESID 69 (L): CB 42.404 42.404 44.192 -1.788 RESID 69 (L): H 8.051 8.051 8.263 -0.212 RESID 70 (D): N 122.763 122.763 119.620 3.143 RESID 70 (D): HA 4.423 4.423 4.622 -0.199 RESID 70 (D): CA 51.610 51.610 54.992 -3.382 RESID 70 (D): CB 38.717 38.717 42.083 -3.366 RESID 70 (D): H 8.313 8.313 8.521 -0.208 RESID 71 (N): N 117.413 117.413 118.293 -0.880 RESID 71 (N): HA 4.337 4.337 4.622 -0.285 RESID 71 (N): C 171.770 171.770 174.247 -2.477 RESID 71 (N): CA 51.491 51.491 53.551 -2.060 RESID 71 (N): CB 35.326 35.326 37.794 -2.468 RESID 71 (N): H 8.407 8.407 8.522 -0.115 RESID 72 (I): N 123.752 123.752 125.331 -1.579 RESID 72 (I): HA 3.940 3.940 4.236 -0.296 RESID 72 (I): C 171.621 171.621 174.445 -2.824 RESID 72 (I): CA 57.332 57.332 60.206 -2.874 RESID 72 (I): CB 38.489 38.489 39.912 -1.423 RESID 72 (I): H 7.639 7.639 7.693 -0.054 RESID 73 (D): N 125.252 125.252 127.462 -2.210 RESID 73 (D): HA 4.625 4.625 4.566 0.059 RESID 73 (D): C 174.034 174.034 176.826 -2.792 RESID 73 (D): CA 49.203 49.203 53.889 -4.686 RESID 73 (D): CB 37.024 37.024 41.685 -4.661 RESID 73 (D): H 8.394 8.394 8.636 -0.242 RESID 74 (Y): N 123.108 123.108 123.591 -0.483 RESID 74 (Y): HA 3.878 3.878 4.387 -0.509 RESID 74 (Y): C 173.637 173.637 177.331 -3.694 RESID 74 (Y): CA 59.474 59.474 60.715 -1.241 RESID 74 (Y): CB 34.722 34.722 38.125 -3.403 RESID 74 (Y): H 7.392 7.392 8.309 -0.917 RESID 75 (N): N 109.422 109.422 114.881 -5.459 RESID 75 (N): HA 4.926 4.926 4.718 0.208 RESID 75 (N): C 172.574 172.574 176.188 -3.614 RESID 75 (N): CA 52.761 52.761 55.447 -2.686 RESID 75 (N): CB 35.617 35.617 38.052 -2.435 RESID 75 (N): H 8.058 8.058 8.874 -0.816 RESID 76 (N): N 117.422 117.422 116.400 1.022 RESID 76 (N): HA 4.455 4.455 4.528 -0.073 RESID 76 (N): C 171.132 171.132 174.751 -3.619 RESID 76 (N): CA 51.167 51.167 53.992 -2.825 RESID 76 (N): CB 35.728 35.728 38.393 -2.665 RESID 76 (N): H 7.768 7.768 8.138 -0.370 RESID 77 (Y): N 116.873 116.873 116.391 0.482 RESID 77 (Y): HA 4.363 4.363 4.618 -0.255 RESID 77 (Y): C 172.175 172.175 173.813 -1.638 RESID 77 (Y): CA 55.364 55.364 57.728 -2.365 RESID 77 (Y): CB 37.165 37.165 41.147 -3.982 RESID 77 (Y): H 7.825 7.825 7.436 0.389 RESID 78 (D): N 121.271 121.271 119.302 1.969 RESID 78 (D): HA 4.805 4.805 4.910 -0.105 RESID 78 (D): C 172.641 172.641 175.500 -2.859 RESID 78 (D): CA 53.255 53.255 53.703 -0.447 RESID 78 (D): CB 41.075 41.075 43.212 -2.137 RESID 78 (D): H 9.058 9.058 8.500 0.558 RESID 79 (L): N 122.985 122.985 119.171 3.814 RESID 79 (L): HA 5.114 5.114 5.087 0.027 RESID 79 (L): C 170.721 170.721 174.613 -3.892 RESID 79 (L): CA 51.316 51.316 54.295 -2.979 RESID 79 (L): CB 42.342 42.342 46.541 -4.199 RESID 79 (L): H 7.893 7.893 7.708 0.185 RESID 80 (I): N 126.364 126.364 123.017 3.347 RESID 80 (I): HA 5.089 5.089 4.669 0.420 RESID 80 (I): C 171.580 171.580 174.401 -2.821 RESID 80 (I): CA 57.417 57.417 60.722 -3.305 RESID 80 (I): CB 38.136 38.136 40.480 -2.344 RESID 80 (I): H 8.717 8.717 9.065 -0.348 RESID 81 (L): N 126.199 126.199 127.897 -1.698 RESID 81 (L): HA 5.135 5.135 5.066 0.069 RESID 81 (L): C 172.979 172.979 176.122 -3.143 RESID 81 (L): CA 49.633 49.633 53.511 -3.878 RESID 81 (L): CB 42.159 42.159 44.772 -2.612 RESID 81 (L): H 9.230 9.230 9.084 0.146 RESID 82 (I): N 120.505 120.505 118.849 1.656 RESID 82 (I): HA 4.916 4.916 4.866 0.050 RESID 82 (I): C 173.011 173.011 175.090 -2.079 RESID 82 (I): CA 56.828 56.828 60.506 -3.678 RESID 82 (I): CB 38.068 38.068 41.587 -3.519 RESID 82 (I): H 8.796 8.796 8.096 0.700 RESID 83 (G): N 120.857 120.857 113.794 7.063 RESID 83 (G): CA 40.803 40.803 43.036 -2.233 RESID 83 (G): H 9.525 9.525 8.573 0.952 RESID 84 (S): N 116.007 116.007 114.606 1.401 RESID 84 (S): HA 5.476 5.476 5.479 -0.003 RESID 84 (S): CA 51.937 51.937 55.691 -3.754 RESID 84 (S): CB 64.533 64.533 65.269 -0.736 RESID 84 (S): H 7.617 7.617 8.004 -0.387 RESID 85 (P): HA 5.201 5.201 4.803 0.398 RESID 85 (P): C 173.574 173.574 175.649 -2.075 RESID 85 (P): CA 59.488 59.488 62.013 -2.525 RESID 85 (P): CB 31.140 31.140 33.247 -2.107 RESID 86 (V): N 117.603 117.603 117.227 0.376 RESID 86 (V): HA 4.373 4.373 4.341 0.032 RESID 86 (V): C 172.777 172.777 174.004 -1.227 RESID 86 (V): CA 59.603 59.603 61.644 -2.041 RESID 86 (V): CB 29.573 29.573 35.571 -5.997 RESID 86 (V): H 8.194 8.194 7.610 0.584 RESID 87 (W): N 131.187 131.187 127.121 4.066 RESID 87 (W): HA 5.198 5.198 5.040 0.158 RESID 87 (W): C 173.295 173.295 174.909 -1.614 RESID 87 (W): CA 50.784 50.784 58.096 -7.312 RESID 87 (W): CB 27.746 27.746 31.385 -3.639 RESID 87 (W): H 9.637 9.637 8.486 1.151 RESID 88 (S): N 119.829 119.829 113.719 6.110 RESID 88 (S): HA 3.986 3.986 4.512 -0.526 RESID 88 (S): C 172.375 172.375 174.454 -2.079 RESID 88 (S): CA 55.932 55.932 57.702 -1.770 RESID 88 (S): CB 59.178 59.178 64.995 -5.817 RESID 88 (S): H 9.272 9.272 7.944 1.328 RESID 89 (G): N 101.498 101.498 110.311 -8.813 RESID 89 (G): CA 42.671 42.671 45.333 -2.662 RESID 89 (G): H 7.463 7.463 8.411 -0.948 RESID 90 (Y): N 121.064 121.064 116.320 4.744 RESID 90 (Y): HA 4.216 4.216 4.898 -0.682 RESID 90 (Y): CA 54.090 54.090 53.654 0.436 RESID 90 (Y): CB 37.195 37.195 36.386 0.809 RESID 90 (Y): H 8.064 8.064 8.036 0.028 RESID 91 (P): HA 4.932 4.932 4.545 0.387 RESID 91 (P): C 171.019 171.019 176.552 -5.533 RESID 91 (P): CA 58.994 58.994 64.211 -5.217 RESID 91 (P): CB 26.493 26.493 32.586 -6.093 RESID 92 (A): N 119.893 119.893 122.211 -2.318 RESID 92 (A): HA 3.451 3.451 4.638 -1.187 RESID 92 (A): C 176.477 176.477 176.477 0.000 RESID 92 (A): CA 49.567 49.567 51.761 -2.194 RESID 92 (A): CB 15.801 15.801 20.831 -5.030 RESID 92 (A): H 7.278 7.278 8.258 -0.980 RESID 93 (T): N 112.992 112.992 110.014 2.978 RESID 93 (T): HA 4.462 4.462 4.723 -0.261 RESID 93 (T): CA 66.871 66.871 59.481 7.390 RESID 93 (T): CB 64.362 64.362 68.637 -4.275 RESID 93 (T): H 6.861 6.861 8.280 -1.419 RESID 94 (P): HA 3.866 3.866 4.331 -0.465 RESID 94 (P): CA 63.021 63.021 63.425 -0.404 RESID 94 (P): CB 29.279 29.279 31.348 -2.069 RESID 95 (I): N 111.298 111.298 118.457 -7.159 RESID 95 (I): HA 3.623 3.623 4.348 -0.725 RESID 95 (I): C 174.264 174.264 175.491 -1.227 RESID 95 (I): CA 57.448 57.448 59.018 -1.570 RESID 95 (I): CB 31.929 31.929 36.080 -4.151 RESID 95 (I): H 7.974 7.974 7.859 0.115 RESID 96 (K): N 123.045 123.045 120.737 2.308 RESID 96 (K): HA 3.112 3.112 4.445 -1.333 RESID 96 (K): C 174.590 174.590 177.581 -2.991 RESID 96 (K): CA 57.145 57.145 57.211 -0.066 RESID 96 (K): CB 28.845 28.845 33.162 -4.317 RESID 96 (K): H 6.958 6.958 7.744 -0.786 RESID 97 (T): N 113.412 113.412 116.569 -3.157 RESID 97 (T): HA 3.461 3.461 3.980 -0.519 RESID 97 (T): C 173.247 173.247 176.021 -2.774 RESID 97 (T): CA 62.809 62.809 66.874 -4.065 RESID 97 (T): CB 65.654 65.654 68.520 -2.866 RESID 97 (T): H 6.366 6.366 8.090 -1.724 RESID 98 (L): N 121.201 121.201 121.975 -0.774 RESID 98 (L): HA 3.634 3.634 3.991 -0.357 RESID 98 (L): C 174.590 174.590 178.427 -3.837 RESID 98 (L): CA 55.621 55.621 57.950 -2.329 RESID 98 (L): CB 39.895 39.895 40.922 -1.027 RESID 98 (L): H 7.554 7.554 7.967 -0.413 RESID 99 (L): N 118.677 118.677 117.934 0.743 RESID 99 (L): HA 3.702 3.702 3.756 -0.054 RESID 99 (L): C 177.457 177.457 178.256 -0.799 RESID 99 (L): CA 55.179 55.179 57.439 -2.260 RESID 99 (L): CB 38.988 38.988 41.619 -2.631 RESID 99 (L): H 8.160 8.160 7.477 0.683 RESID 100 (D): N 118.914 118.914 116.014 2.900 RESID 100 (D): HA 4.229 4.229 4.418 -0.189 RESID 100 (D): C 176.585 176.585 178.378 -1.793 RESID 100 (D): CA 54.516 54.516 56.516 -2.000 RESID 100 (D): CB 37.579 37.579 41.203 -3.624 RESID 100 (D): H 7.872 7.872 7.792 0.080 RESID 101 (Q): N 118.135 118.135 118.076 0.059 RESID 101 (Q): HA 4.160 4.160 4.254 -0.094 RESID 101 (Q): C 174.601 174.601 178.250 -3.649 RESID 101 (Q): CA 54.960 54.960 57.873 -2.913 RESID 101 (Q): CB 25.550 25.550 29.398 -3.848 RESID 101 (Q): H 7.673 7.673 7.708 -0.035 RESID 102 (M): N 118.420 118.420 119.038 -0.618 RESID 102 (M): HA 3.826 3.826 4.193 -0.367 RESID 102 (M): C 172.780 172.780 176.262 -3.482 RESID 102 (M): CA 53.428 53.428 56.149 -2.721 RESID 102 (M): CB 31.221 31.221 30.709 0.512 RESID 102 (M): H 7.462 7.462 7.813 -0.351 RESID 103 (K): N 116.066 116.066 119.507 -3.441 RESID 103 (K): HA 3.920 3.920 4.276 -0.356 RESID 103 (K): C 173.922 173.922 177.467 -3.545 RESID 103 (K): CA 56.282 56.282 58.034 -1.752 RESID 103 (K): CB 29.491 29.491 31.963 -2.472 RESID 103 (K): H 6.875 6.875 7.926 -1.051 RESID 104 (N): N 114.987 114.987 116.169 -1.182 RESID 104 (N): HA 4.741 4.741 4.888 -0.147 RESID 104 (N): C 172.587 172.587 173.267 -0.680 RESID 104 (N): CA 50.469 50.469 52.870 -2.401 RESID 104 (N): CB 35.822 35.822 40.106 -4.284 RESID 104 (N): H 8.517 8.517 8.634 -0.117 RESID 105 (Y): N 122.755 122.755 120.131 2.624 RESID 105 (Y): HA 4.575 4.575 4.714 -0.139 RESID 105 (Y): C 174.260 174.260 174.277 -0.017 RESID 105 (Y): CA 55.493 55.493 57.870 -2.377 RESID 105 (Y): CB 36.064 36.064 40.429 -4.365 RESID 105 (Y): H 8.287 8.287 7.588 0.699 RESID 106 (R): N 128.905 128.905 118.807 10.098 RESID 106 (R): HA 4.273 4.273 4.711 -0.438 RESID 106 (R): CA 53.021 53.021 55.518 -2.497 RESID 106 (R): CB 28.130 28.130 33.117 -4.987 RESID 106 (R): H 8.841 8.841 8.891 -0.050 RESID 107 (G): CA 42.497 42.497 44.548 -2.051 RESID 108 (E): N 116.989 116.989 121.043 -4.054 RESID 108 (E): HA 4.631 4.631 4.642 -0.011 RESID 108 (E): CA 53.676 53.676 55.749 -2.073 RESID 108 (E): CB 30.402 30.402 31.567 -1.165 RESID 108 (E): H 7.536 7.536 8.336 -0.800 RESID 109 (V): N 123.416 123.416 125.854 -2.438 RESID 109 (V): HA 5.321 5.321 4.905 0.416 RESID 109 (V): CA 57.443 57.443 61.339 -3.896 RESID 109 (V): CB 32.661 32.661 33.157 -0.496 RESID 109 (V): H 8.955 8.955 9.043 -0.088 RESID 110 (A): N 127.975 127.975 128.885 -0.910 RESID 110 (A): HA 4.677 4.677 5.304 -0.627 RESID 110 (A): CA 47.441 47.441 49.877 -2.436 RESID 110 (A): CB 18.416 18.416 22.416 -4.000 RESID 110 (A): H 8.860 8.860 8.875 -0.015 RESID 111 (S): N 110.482 110.482 112.968 -2.486 RESID 111 (S): HA 5.502 5.502 5.290 0.212 RESID 111 (S): CA 51.630 51.630 56.451 -4.821 RESID 111 (S): CB 62.267 62.267 65.491 -3.224 RESID 111 (S): H 7.484 7.484 7.885 -0.401 RESID 112 (F): N 125.082 125.082 122.045 3.037 RESID 112 (F): HA 6.448 6.448 5.709 0.739 RESID 112 (F): CA 50.434 50.434 55.759 -5.325 RESID 112 (F): CB 40.500 40.500 40.535 -0.035 RESID 112 (F): H 8.025 8.025 8.515 -0.490 RESID 113 (F): N 115.872 115.872 120.939 -5.067 RESID 113 (F): HA 5.924 5.924 4.913 1.011 RESID 113 (F): C 173.293 173.293 174.804 -1.511 RESID 113 (F): CA 50.468 50.468 55.266 -4.798 RESID 113 (F): CB 38.393 38.393 41.423 -3.030 RESID 113 (F): H 7.391 7.391 8.058 -0.667 RESID 114 (T): N 108.721 108.721 111.918 -3.197 RESID 114 (T): HA 4.933 4.933 4.341 0.592 RESID 114 (T): C 171.891 171.891 174.023 -2.132 RESID 114 (T): CA 56.815 56.815 60.863 -4.048 RESID 114 (T): CB 67.899 67.899 67.980 -0.081 RESID 114 (T): H 7.951 7.951 8.696 -0.745 RESID 115 (S): N 115.159 115.159 117.245 -2.086 RESID 115 (S): HA 4.608 4.608 4.569 0.039 RESID 115 (S): C 171.403 171.403 174.675 -3.272 RESID 115 (S): CA 55.570 55.570 58.716 -3.146 RESID 115 (S): CB 61.418 61.418 64.243 -2.825 RESID 115 (S): H 8.229 8.229 7.843 0.386 RESID 116 (A): N 127.211 127.211 125.131 2.080 RESID 116 (A): HA 4.456 4.456 4.989 -0.533 RESID 116 (A): C 175.758 175.758 178.924 -3.166 RESID 116 (A): CA 49.816 49.816 52.959 -3.143 RESID 116 (A): CB 16.831 16.831 18.644 -1.813 RESID 116 (A): H 8.813 8.813 8.052 0.761 RESID 117 (G): N 108.099 108.099 106.537 1.562 RESID 117 (G): C 171.805 171.805 175.415 -3.610 RESID 117 (G): CA 42.869 42.869 46.856 -3.987 RESID 117 (G): H 8.685 8.685 8.527 0.158 RESID 118 (T): N 111.284 111.284 111.365 -0.081 RESID 118 (T): HA 4.343 4.343 4.464 -0.121 RESID 118 (T): C 171.769 171.769 173.376 -1.607 RESID 118 (T): CA 58.933 58.933 62.106 -3.173 RESID 118 (T): CB 67.304 67.304 70.717 -3.413 RESID 118 (T): H 7.998 7.998 7.981 0.017 RESID 119 (N): N 120.253 120.253 120.561 -0.308 RESID 119 (N): HA 4.703 4.703 5.100 -0.397 RESID 119 (N): C 172.353 172.353 173.757 -1.404 RESID 119 (N): CA 50.228 50.228 52.771 -2.543 RESID 119 (N): CB 35.376 35.376 40.734 -5.358 RESID 119 (N): H 8.381 8.381 8.006 0.375 RESID 120 (H): HA 4.086 4.086 4.667 -0.581 RESID 120 (H): C 173.395 173.395 176.345 -2.950 RESID 120 (H): CA 55.139 55.139 57.661 -2.522 RESID 120 (H): CB 28.422 28.422 32.008 -3.586 RESID 121 (K): N 119.527 119.527 120.647 -1.120 RESID 121 (K): HA 3.780 3.780 3.775 0.005 RESID 121 (K): C 176.053 176.053 178.264 -2.211 RESID 121 (K): CA 56.963 56.963 59.278 -2.315 RESID 121 (K): CB 29.660 29.660 32.368 -2.708 RESID 121 (K): H 8.106 8.106 8.563 -0.457 RESID 122 (A): N 121.585 121.585 121.312 0.273 RESID 122 (A): HA 3.721 3.721 3.772 -0.051 RESID 122 (A): C 175.128 175.128 179.114 -3.986 RESID 122 (A): CA 51.591 51.591 54.599 -3.008 RESID 122 (A): CB 15.704 15.704 17.938 -2.234 RESID 122 (A): H 7.702 7.702 7.974 -0.272 RESID 123 (Y): N 118.803 118.803 120.811 -2.008 RESID 123 (Y): HA 3.366 3.366 4.228 -0.862 RESID 123 (Y): CA 60.091 60.091 61.324 -1.233 RESID 123 (Y): CB 35.102 35.102 37.912 -2.810 RESID 123 (Y): H 7.366 7.366 7.730 -0.364 RESID 124 (V): N 117.530 117.530 118.061 -0.531 RESID 124 (V): HA 3.199 3.199 3.566 -0.367 RESID 124 (V): C 175.375 175.375 178.229 -2.854 RESID 124 (V): CA 64.583 64.583 66.989 -2.406 RESID 124 (V): CB 29.203 29.203 31.192 -1.989 RESID 124 (V): H 7.757 7.757 7.886 -0.129 RESID 125 (S): N 114.023 114.023 115.535 -1.512 RESID 125 (S): HA 4.035 4.035 3.993 0.042 RESID 125 (S): C 174.636 174.636 176.828 -2.192 RESID 125 (S): CA 58.885 58.885 62.070 -3.185 RESID 125 (S): CB 59.666 59.666 62.759 -3.093 RESID 125 (S): H 7.622 7.622 7.445 0.177 RESID 126 (H): N 119.457 119.457 119.935 -0.478 RESID 126 (H): HA 4.196 4.196 3.975 0.221 RESID 126 (H): C 172.942 172.942 177.759 -4.817 RESID 126 (H): CA 54.918 54.918 58.478 -3.560 RESID 126 (H): CB 26.079 26.079 29.430 -3.351 RESID 126 (H): H 8.067 8.067 7.907 0.160 RESID 127 (F): N 120.628 120.628 120.367 0.261 RESID 127 (F): HA 3.199 3.199 3.906 -0.707 RESID 127 (F): C 173.515 173.515 176.374 -2.859 RESID 127 (F): CA 60.681 60.681 59.374 1.307 RESID 127 (F): CB 36.367 36.367 38.822 -2.455 RESID 127 (F): H 9.083 9.083 8.179 0.904 RESID 128 (N): N 114.858 114.858 117.294 -2.436 RESID 128 (N): HA 4.078 4.078 4.034 0.044 RESID 128 (N): C 175.338 175.338 177.525 -2.187 RESID 128 (N): CA 54.250 54.250 56.623 -2.373 RESID 128 (N): CB 36.021 36.021 38.184 -2.163 RESID 128 (N): H 7.858 7.858 7.778 0.080 RESID 129 (E): N 119.811 119.811 118.667 1.144 RESID 129 (E): HA 4.041 4.041 4.131 -0.090 RESID 129 (E): C 176.941 176.941 178.517 -1.576 RESID 129 (E): CA 56.632 56.632 58.898 -2.266 RESID 129 (E): CB 26.938 26.938 29.105 -2.167 RESID 129 (E): H 7.569 7.569 8.060 -0.491 RESID 130 (W): N 120.585 120.585 116.428 4.157 RESID 130 (W): HA 4.472 4.472 4.721 -0.249 RESID 130 (W): C 174.262 174.262 176.245 -1.983 RESID 130 (W): CA 54.673 54.673 56.276 -1.603 RESID 130 (W): CB 26.956 26.956 29.221 -2.264 RESID 130 (W): H 7.964 7.964 7.487 0.477 RESID 131 (A): N 120.522 120.522 119.151 1.371 RESID 131 (A): HA 3.947 3.947 4.340 -0.393 RESID 131 (A): C 172.489 172.489 176.493 -4.004 RESID 131 (A): CA 48.580 48.580 51.453 -2.873 RESID 131 (A): CB 16.539 16.539 19.933 -3.394 RESID 131 (A): H 8.114 8.114 7.373 0.741 RESID 132 (D): N 117.666 117.666 121.055 -3.389 RESID 132 (D): HA 4.206 4.206 4.417 -0.211 RESID 132 (D): C 173.779 173.779 176.455 -2.676 RESID 132 (D): CA 54.313 54.313 54.699 -0.386 RESID 132 (D): CB 39.456 39.456 39.137 0.319 RESID 132 (D): H 6.768 6.768 7.894 -1.126 RESID 133 (G): N 114.922 114.922 110.425 4.497 RESID 133 (G): C 172.101 172.101 174.260 -2.159 RESID 133 (G): CA 42.509 42.509 45.033 -2.524 RESID 133 (G): H 8.645 8.645 8.050 0.595 RESID 134 (L): N 120.101 120.101 120.815 -0.714 RESID 134 (L): HA 4.462 4.462 4.692 -0.230 RESID 134 (L): C 174.098 174.098 175.985 -1.887 RESID 134 (L): CA 51.084 51.084 53.195 -2.111 RESID 134 (L): CB 40.509 40.509 43.330 -2.821 RESID 134 (L): H 8.049 8.049 7.577 0.472 RESID 135 (N): N 119.258 119.258 120.428 -1.170 RESID 135 (N): HA 4.639 4.639 4.684 -0.045 RESID 135 (N): C 170.564 170.564 173.989 -3.425 RESID 135 (N): CA 49.253 49.253 53.206 -3.954 RESID 135 (N): CB 33.618 33.618 38.338 -4.720 RESID 135 (N): H 8.567 8.567 8.794 -0.227 RESID 136 (V): N 125.460 125.460 127.192 -1.732 RESID 136 (V): HA 4.596 4.596 4.747 -0.151 RESID 136 (V): C 175.318 175.318 175.997 -0.679 RESID 136 (V): CA 58.722 58.722 61.743 -3.022 RESID 136 (V): CB 29.299 29.299 32.651 -3.352 RESID 136 (V): H 7.660 7.660 8.291 -0.631 RESID 137 (I): N 122.021 122.021 123.793 -1.772 RESID 137 (I): HA 4.428 4.428 4.627 -0.199 RESID 137 (I): C 173.943 173.943 174.972 -1.029 RESID 137 (I): CA 58.958 58.958 59.557 -0.599 RESID 137 (I): CB 36.169 36.169 37.927 -1.758 RESID 137 (I): H 9.151 9.151 8.353 0.798 RESID 138 (G): N 108.192 108.192 109.161 -0.969 RESID 138 (G): CA 43.494 43.494 45.851 -2.357 RESID 138 (G): H 6.675 6.675 7.463 -0.788 RESID 139 (V): N 119.673 119.673 123.205 -3.532 RESID 139 (V): HA 5.320 5.320 4.790 0.530 RESID 139 (V): C 172.291 172.291 174.845 -2.554 RESID 139 (V): CA 58.209 58.209 61.222 -3.013 RESID 139 (V): CB 32.639 32.639 33.579 -0.940 RESID 139 (V): H 8.158 8.158 8.760 -0.602 RESID 140 (A): N 127.104 127.104 128.835 -1.731 RESID 140 (A): HA 4.596 4.596 5.373 -0.777 RESID 140 (A): C 171.057 171.057 175.329 -4.272 RESID 140 (A): CA 48.883 48.883 50.579 -1.696 RESID 140 (A): CB 21.428 21.428 22.544 -1.116 RESID 140 (A): H 9.145 9.145 8.896 0.249 RESID 141 (R): N 118.828 118.828 117.597 1.231 RESID 141 (R): HA 2.740 2.740 4.822 -2.082 RESID 141 (R): C 173.524 173.524 175.582 -2.058 RESID 141 (R): CA 51.886 51.886 54.276 -2.389 RESID 141 (R): CB 28.454 28.454 33.150 -4.696 RESID 141 (R): H 7.759 7.759 8.490 -0.731 RESID 142 (D): N 125.557 125.557 120.165 5.392 RESID 142 (D): HA 3.779 3.779 4.275 -0.496 RESID 142 (D): C 169.292 169.292 174.736 -5.444 RESID 142 (D): CA 53.622 53.622 56.717 -3.095 RESID 142 (D): CB 37.080 37.080 41.286 -4.206 RESID 142 (D): H 9.087 9.087 8.089 0.998 RESID 143 (D): N 119.094 119.094 119.627 -0.533 RESID 143 (D): HA 4.254 4.254 4.843 -0.589 RESID 143 (D): C 175.557 175.557 175.173 0.384 RESID 143 (D): CA 49.079 49.079 54.175 -5.096 RESID 143 (D): CB 36.442 36.442 40.379 -3.937 RESID 143 (D): H 8.175 8.175 8.483 -0.308 RESID 144 (S): N 115.438 115.438 117.498 -2.060 RESID 144 (S): HA 3.745 3.745 4.438 -0.693 RESID 144 (S): C 172.820 172.820 174.873 -2.053 RESID 144 (S): CA 59.336 59.336 58.718 0.618 RESID 144 (S): CB 60.839 60.839 63.665 -2.826 RESID 144 (S): H 7.742 7.742 8.401 -0.659 RESID 145 (E): N 119.631 119.631 121.344 -1.713 RESID 145 (E): HA 4.319 4.319 4.239 0.080 RESID 145 (E): C 171.927 171.927 176.362 -4.435 RESID 145 (E): CA 52.084 52.084 55.776 -3.692 RESID 145 (E): CB 26.774 26.774 29.850 -3.076 RESID 145 (E): H 7.924 7.924 8.314 -0.390 RESID 146 (V): N 118.791 118.791 119.583 -0.792 RESID 146 (V): HA 2.956 2.956 3.480 -0.524 RESID 146 (V): C 174.582 174.582 177.465 -2.883 RESID 146 (V): CA 64.078 64.078 65.728 -1.650 RESID 146 (V): CB 29.140 29.140 31.113 -1.974 RESID 146 (V): H 6.393 6.393 7.677 -1.284 RESID 147 (D): N 119.410 119.410 118.731 0.679 RESID 147 (D): HA 4.070 4.070 4.285 -0.215 RESID 147 (D): C 174.774 174.774 177.237 -2.463 RESID 147 (D): CA 54.322 54.322 57.454 -3.132 RESID 147 (D): CB 37.204 37.204 40.546 -3.342 RESID 147 (D): H 8.393 8.393 8.561 -0.168 RESID 148 (K): N 119.422 119.422 118.322 1.100 RESID 148 (K): HA 3.951 3.951 4.148 -0.197 RESID 148 (K): C 176.410 176.410 177.991 -1.581 RESID 148 (K): CA 55.736 55.736 58.542 -2.806 RESID 148 (K): CB 29.576 29.576 31.827 -2.251 RESID 148 (K): H 7.078 7.078 7.267 -0.189 RESID 149 (W): N 118.168 118.168 118.714 -0.546 RESID 149 (W): HA 4.601 4.601 4.920 -0.319 RESID 149 (W): C 174.199 174.199 175.974 -1.775 RESID 149 (W): CA 53.795 53.795 55.091 -1.296 RESID 149 (W): CB 27.011 27.011 28.319 -1.308 RESID 149 (W): H 7.914 7.914 7.118 0.796 RESID 150 (S): N 109.636 109.636 113.116 -3.480 RESID 150 (S): HA 4.242 4.242 4.821 -0.579 RESID 150 (S): C 170.173 170.173 173.775 -3.602 RESID 150 (S): CA 56.912 56.912 58.016 -1.104 RESID 150 (S): CB 62.087 62.087 64.657 -2.570 RESID 150 (S): H 7.814 7.814 7.818 -0.004 N HA C CA CB H RESID 3 (A): -1.142 -0.197 -1.696 -3.093 -3.644 0.075 RESID 4 (K): 0.091 -0.283 -1.350 -1.734 -0.286 0.199 RESID 5 (K): 6.518 -0.025 -1.868 -1.224 -3.938 1.734 RESID 6 (T): 11.934 0.378 -3.241 -1.137 -3.991 0.122 RESID 7 (L): 6.461 -0.730 ----- -3.084 -5.448 -0.206 RESID 8 (I): 6.612 0.020 ----- -3.277 -4.588 0.948 RESID 9 (L): 0.799 0.642 ----- -3.920 -0.948 0.963 RESID 10 (Y): -6.702 0.654 ----- -2.456 0.848 -0.728 RESID 11 (Y): -4.934 0.313 ----- -4.668 3.065 -0.428 RESID 14 (S): ----- ----- ----- -3.692 -1.473 ----- RESID 15 (G): 0.454 ----- ----- -2.171 ----- 0.263 RESID 17 (T): ----- 0.016 ----- 1.424 -3.999 ----- RESID 18 (K): ----- -0.919 -3.920 -1.878 -2.771 ----- RESID 19 (K): -1.594 -0.127 -0.685 -2.348 -2.853 -0.142 RESID 20 (M): 2.356 0.059 -1.525 -3.569 -3.992 -1.040 RESID 21 (A): 2.868 -1.145 -2.298 -0.665 -3.404 0.454 RESID 22 (E): -3.115 -0.318 -2.460 -2.519 -2.963 0.346 RESID 23 (K): 3.627 -0.213 -2.089 -2.241 -2.593 0.155 RESID 24 (I): 1.922 -0.571 -2.647 -1.270 -2.978 0.398 RESID 25 (N): 0.749 -0.103 -4.002 -3.820 -0.446 -0.066 RESID 26 (S): -0.967 -0.152 -2.731 -2.765 -2.735 -0.193 RESID 27 (E): 1.013 -0.257 -3.484 -2.656 -3.704 -0.307 RESID 28 (I): -2.236 0.023 -3.464 -3.027 -3.897 -0.267 RESID 29 (K): 4.140 -0.238 -1.815 -0.995 -3.191 0.046 RESID 30 (D): -2.927 0.067 -2.947 -1.703 -3.636 0.070 RESID 31 (S): 1.226 0.023 -3.512 -2.776 -2.582 0.189 RESID 32 (E): 2.788 0.090 -3.397 -3.500 -2.824 -0.546 RESID 33 (L): 4.001 0.164 -2.602 -2.718 -0.639 0.050 RESID 34 (K): 1.740 -0.165 -5.033 -2.050 -2.380 0.506 RESID 35 (E): 2.377 -0.666 -1.652 -2.832 -2.012 -0.286 RESID 36 (V): 5.760 -0.381 -3.517 -1.443 -3.959 0.526 RESID 37 (K): -1.719 0.108 ----- -1.912 -2.622 -0.798 RESID 38 (V): -2.360 0.034 -1.645 -3.409 -2.183 0.150 RESID 39 (S): 0.536 -0.356 -2.014 -2.516 -3.515 -0.023 RESID 40 (E): 3.708 -0.461 -2.520 -1.040 -3.135 0.340 RESID 41 (G): 5.848 ----- ----- -1.745 ----- 0.009 RESID 44 (D): 1.069 ----- ----- ----- 1.986 -0.623 RESID 45 (A): ----- -0.013 ----- -2.953 -2.817 ----- RESID 47 (M): ----- ----- ----- -0.853 -5.410 ----- RESID 48 (Y): 2.058 -0.098 -2.862 -1.873 -2.774 0.142 RESID 49 (K): 0.215 ----- ----- ----- ----- -0.428 RESID 50 (T): 1.081 ----- ----- ----- -3.117 -0.673 RESID 51 (S): 0.221 -0.922 -2.717 -3.071 -4.227 0.083 RESID 54 (A): -2.933 -0.150 ----- -1.760 -3.313 0.032 RESID 55 (L): -2.225 -0.397 ----- -0.657 -2.438 -0.183 RESID 58 (I): ----- -0.527 ----- 0.603 -3.915 ----- RESID 59 (Q): -3.772 -0.183 ----- -2.895 -2.304 -0.190 RESID 60 (G): -6.055 ----- ----- -2.350 ----- -1.049 RESID 61 (N): -1.496 -0.480 ----- -1.314 -3.338 0.394 RESID 64 (F): -1.473 -0.254 ----- -2.401 -2.762 1.178 RESID 65 (P): ----- -0.215 -2.254 -2.833 -2.951 ----- RESID 66 (E): -0.421 -0.290 -2.799 -1.511 -3.393 -0.215 RESID 67 (I): -4.237 0.664 -3.075 -3.330 0.191 -0.015 RESID 68 (Q): 1.327 -0.188 -2.152 -2.457 -5.579 0.384 RESID 69 (L): 8.228 -0.151 -2.420 -2.216 -1.788 -0.212 RESID 70 (D): 3.143 -0.199 ----- -3.382 -3.366 -0.208 RESID 71 (N): -0.880 -0.285 -2.477 -2.060 -2.468 -0.115 RESID 72 (I): -1.579 -0.296 -2.824 -2.874 -1.423 -0.054 RESID 73 (D): -2.210 0.059 -2.792 -4.686 -4.661 -0.242 RESID 74 (Y): -0.483 -0.509 -3.694 -1.241 -3.403 -0.917 RESID 75 (N): -5.459 0.208 -3.614 -2.686 -2.435 -0.816 RESID 76 (N): 1.022 -0.073 -3.619 -2.825 -2.665 -0.370 RESID 77 (Y): 0.482 -0.255 -1.638 -2.365 -3.982 0.389 RESID 78 (D): 1.969 -0.105 -2.859 -0.447 -2.137 0.558 RESID 79 (L): 3.814 0.027 -3.892 -2.979 -4.199 0.185 RESID 80 (I): 3.347 0.420 -2.821 -3.305 -2.344 -0.348 RESID 81 (L): -1.698 0.069 -3.143 -3.878 -2.612 0.146 RESID 82 (I): 1.656 0.050 -2.079 -3.678 -3.519 0.700 RESID 83 (G): 7.063 ----- ----- -2.233 ----- 0.952 RESID 84 (S): 1.401 -0.003 ----- -3.754 -0.736 -0.387 RESID 85 (P): ----- 0.398 -2.075 -2.525 -2.107 ----- RESID 86 (V): 0.376 0.032 -1.227 -2.041 -5.997 0.584 RESID 87 (W): 4.066 0.158 -1.614 -7.312 -3.639 1.151 RESID 88 (S): 6.110 -0.526 -2.079 -1.770 -5.817 1.328 RESID 89 (G): -8.813 ----- ----- -2.662 ----- -0.948 RESID 90 (Y): 4.744 -0.682 ----- 0.436 0.809 0.028 RESID 91 (P): ----- 0.387 -5.533 -5.217 -6.093 ----- RESID 92 (A): -2.318 -1.187 0.000 -2.194 -5.030 -0.980 RESID 93 (T): 2.978 -0.261 ----- 7.390 -4.275 -1.419 RESID 94 (P): ----- -0.465 ----- -0.404 -2.069 ----- RESID 95 (I): -7.159 -0.725 -1.227 -1.570 -4.151 0.115 RESID 96 (K): 2.308 -1.333 -2.991 -0.066 -4.317 -0.786 RESID 97 (T): -3.157 -0.519 -2.774 -4.065 -2.866 -1.724 RESID 98 (L): -0.774 -0.357 -3.837 -2.329 -1.027 -0.413 RESID 99 (L): 0.743 -0.054 -0.799 -2.260 -2.631 0.683 RESID 100 (D): 2.900 -0.189 -1.793 -2.000 -3.624 0.080 RESID 101 (Q): 0.059 -0.094 -3.649 -2.913 -3.848 -0.035 RESID 102 (M): -0.618 -0.367 -3.482 -2.721 0.512 -0.351 RESID 103 (K): -3.441 -0.356 -3.545 -1.752 -2.472 -1.051 RESID 104 (N): -1.182 -0.147 -0.680 -2.401 -4.284 -0.117 RESID 105 (Y): 2.624 -0.139 -0.017 -2.377 -4.365 0.699 RESID 106 (R): 10.098 -0.438 ----- -2.497 -4.987 -0.050 RESID 107 (G): ----- ----- ----- -2.051 ----- ----- RESID 108 (E): -4.054 -0.011 ----- -2.073 -1.165 -0.800 RESID 109 (V): -2.438 0.416 ----- -3.896 -0.496 -0.088 RESID 110 (A): -0.910 -0.627 ----- -2.436 -4.000 -0.015 RESID 111 (S): -2.486 0.212 ----- -4.821 -3.224 -0.401 RESID 112 (F): 3.037 0.739 ----- -5.325 -0.035 -0.490 RESID 113 (F): -5.067 1.011 -1.511 -4.798 -3.030 -0.667 RESID 114 (T): -3.197 0.592 -2.132 -4.048 -0.081 -0.745 RESID 115 (S): -2.086 0.039 -3.272 -3.146 -2.825 0.386 RESID 116 (A): 2.080 -0.533 -3.166 -3.143 -1.813 0.761 RESID 117 (G): 1.562 ----- -3.610 -3.987 ----- 0.158 RESID 118 (T): -0.081 -0.121 -1.607 -3.173 -3.413 0.017 RESID 119 (N): -0.308 -0.397 -1.404 -2.543 -5.358 0.375 RESID 120 (H): ----- -0.581 -2.950 -2.522 -3.586 ----- RESID 121 (K): -1.120 0.005 -2.211 -2.315 -2.708 -0.457 RESID 122 (A): 0.273 -0.051 -3.986 -3.008 -2.234 -0.272 RESID 123 (Y): -2.008 -0.862 ----- -1.233 -2.810 -0.364 RESID 124 (V): -0.531 -0.367 -2.854 -2.406 -1.989 -0.129 RESID 125 (S): -1.512 0.042 -2.192 -3.185 -3.093 0.177 RESID 126 (H): -0.478 0.221 -4.817 -3.560 -3.351 0.160 RESID 127 (F): 0.261 -0.707 -2.859 1.307 -2.455 0.904 RESID 128 (N): -2.436 0.044 -2.187 -2.373 -2.163 0.080 RESID 129 (E): 1.144 -0.090 -1.576 -2.266 -2.167 -0.491 RESID 130 (W): 4.157 -0.249 -1.983 -1.603 -2.264 0.477 RESID 131 (A): 1.371 -0.393 -4.004 -2.873 -3.394 0.741 RESID 132 (D): -3.389 -0.211 -2.676 -0.386 0.319 -1.126 RESID 133 (G): 4.497 ----- -2.159 -2.524 ----- 0.595 RESID 134 (L): -0.714 -0.230 -1.887 -2.111 -2.821 0.472 RESID 135 (N): -1.170 -0.045 -3.425 -3.954 -4.720 -0.227 RESID 136 (V): -1.732 -0.151 -0.679 -3.022 -3.352 -0.631 RESID 137 (I): -1.772 -0.199 -1.029 -0.599 -1.758 0.798 RESID 138 (G): -0.969 ----- ----- -2.357 ----- -0.788 RESID 139 (V): -3.532 0.530 -2.554 -3.013 -0.940 -0.602 RESID 140 (A): -1.731 -0.777 -4.272 -1.696 -1.116 0.249 RESID 141 (R): 1.231 -2.082 -2.058 -2.389 -4.696 -0.731 RESID 142 (D): 5.392 -0.496 -5.444 -3.095 -4.206 0.998 RESID 143 (D): -0.533 -0.589 0.384 -5.096 -3.937 -0.308 RESID 144 (S): -2.060 -0.693 -2.053 0.618 -2.826 -0.659 RESID 145 (E): -1.713 0.080 -4.435 -3.692 -3.076 -0.390 RESID 146 (V): -0.792 -0.524 -2.883 -1.650 -1.974 -1.284 RESID 147 (D): 0.679 -0.215 -2.463 -3.132 -3.342 -0.168 RESID 148 (K): 1.100 -0.197 -1.581 -2.806 -2.251 -0.189 RESID 149 (W): -0.546 -0.319 -1.775 -1.296 -1.308 0.796 RESID 150 (S): -3.480 -0.579 -3.602 -1.104 -2.570 -0.004 DATA CS_STAT_INFO N RMS: 3.405 ppm Count: 124 Average Difference: -0.294 +/- 3.406 ppm DATA CS_STAT_INFO HA RMS: 0.471 ppm Count: 123 Average Difference: 0.201 +/- 0.428 ppm DATA CS_STAT_INFO C RMS: 2.804 ppm Count: 98 Average Difference: 2.572 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 2.832 ppm Count: 134 Average Difference: 2.379 +/- 1.542 ppm DATA CS_STAT_INFO CB RMS: 3.210 ppm Count: 127 Average Difference: 2.803 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 124 Average Difference: 0.052 +/- 0.598 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.011 -0.595 RESID 2 (M): CA 52.847 52.847 55.244 -2.397 RESID 2 (M): CB 30.672 30.672 33.095 -2.423 RESID 3 (A): N 125.563 125.563 127.414 -1.851 RESID 3 (A): HA 4.372 4.372 4.430 -0.058 RESID 3 (A): C 174.728 174.728 175.699 -0.971 RESID 3 (A): CA 49.348 49.348 51.904 -2.556 RESID 3 (A): CB 16.935 16.935 20.510 -3.575 RESID 3 (A): H 8.342 8.342 8.567 -0.225 RESID 4 (K): N 121.767 121.767 125.364 -3.597 RESID 4 (K): HA 4.230 4.230 4.499 -0.269 RESID 4 (K): C 174.577 174.577 176.087 -1.510 RESID 4 (K): CA 53.989 53.989 55.691 -1.702 RESID 4 (K): CB 31.555 31.555 32.635 -1.080 RESID 4 (K): H 8.500 8.500 8.509 -0.009 RESID 5 (K): N 129.654 129.654 123.320 6.334 RESID 5 (K): HA 4.526 4.526 4.551 -0.025 RESID 5 (K): C 174.731 174.731 175.673 -0.942 RESID 5 (K): CA 54.746 54.746 55.172 -0.426 RESID 5 (K): CB 29.894 29.894 34.523 -4.629 RESID 5 (K): H 10.035 10.035 8.485 1.550 RESID 6 (T): N 126.212 126.212 114.220 11.992 RESID 6 (T): HA 5.654 5.654 5.279 0.375 RESID 6 (T): C 169.897 169.897 173.342 -3.445 RESID 6 (T): CA 60.647 60.647 61.596 -0.949 RESID 6 (T): CB 68.152 68.152 71.911 -3.759 RESID 6 (T): H 8.557 8.557 8.220 0.337 RESID 7 (L): N 130.776 130.776 125.508 5.268 RESID 7 (L): HA 4.619 4.619 4.508 0.111 RESID 7 (L): CA 50.096 50.096 53.511 -3.415 RESID 7 (L): CB 41.043 41.043 46.097 -5.054 RESID 7 (L): H 8.610 8.610 8.353 0.257 RESID 8 (I): N 127.175 127.175 124.010 3.165 RESID 8 (I): HA 4.856 4.856 4.597 0.259 RESID 8 (I): CA 57.392 57.392 60.592 -3.200 RESID 8 (I): CB 36.864 36.864 38.374 -1.510 RESID 8 (I): H 9.263 9.263 8.041 1.222 RESID 9 (L): N 127.117 127.117 127.353 -0.236 RESID 9 (L): HA 5.696 5.696 4.742 0.954 RESID 9 (L): CA 49.952 49.952 54.592 -4.640 RESID 9 (L): CB 43.827 43.827 42.950 0.877 RESID 9 (L): H 9.262 9.262 8.034 1.228 RESID 10 (Y): N 113.544 113.544 123.310 -9.766 RESID 10 (Y): HA 5.531 5.531 4.810 0.721 RESID 10 (Y): CA 52.829 52.829 56.421 -3.592 RESID 10 (Y): CB 38.615 38.615 43.377 -4.762 RESID 10 (Y): H 7.425 7.425 8.170 -0.745 RESID 11 (Y): N 121.235 121.235 125.771 -4.536 RESID 11 (Y): HA 4.810 4.810 4.993 -0.183 RESID 11 (Y): CA 53.889 53.889 56.756 -2.867 RESID 11 (Y): CB 40.467 40.467 38.788 1.679 RESID 11 (Y): H 7.781 7.781 8.657 -0.876 RESID 14 (S): CA 54.675 54.675 58.617 -3.942 RESID 14 (S): CB 61.621 61.621 62.944 -1.323 RESID 15 (G): N 110.420 110.420 108.092 2.328 RESID 15 (G): CA 43.727 43.727 45.580 -1.853 RESID 15 (G): H 7.757 7.757 8.028 -0.271 RESID 17 (T): HA 4.122 4.122 3.969 0.153 RESID 17 (T): CA 64.748 64.748 63.620 1.129 RESID 17 (T): CB 64.532 64.532 68.996 -4.464 RESID 18 (K): HA 2.918 2.918 3.860 -0.942 RESID 18 (K): C 173.812 173.812 177.971 -4.159 RESID 18 (K): CA 57.003 57.003 59.821 -2.818 RESID 18 (K): CB 29.768 29.768 31.994 -2.226 RESID 19 (K): N 116.699 116.699 117.905 -1.206 RESID 19 (K): HA 3.948 3.948 4.082 -0.134 RESID 19 (K): C 177.221 177.221 177.557 -0.336 RESID 19 (K): CA 56.421 56.421 58.588 -2.167 RESID 19 (K): CB 29.634 29.634 32.622 -2.988 RESID 19 (K): H 7.476 7.476 7.457 0.019 RESID 20 (M): N 118.946 118.946 114.743 4.203 RESID 20 (M): HA 4.474 4.474 4.825 -0.351 RESID 20 (M): C 173.826 173.826 175.347 -1.521 RESID 20 (M): CA 52.285 52.285 53.709 -1.424 RESID 20 (M): CB 26.921 26.921 31.116 -4.195 RESID 20 (M): H 7.457 7.457 7.939 -0.482 RESID 21 (A): N 123.375 123.375 122.106 1.269 RESID 21 (A): HA 3.552 3.552 4.948 -1.396 RESID 21 (A): C 176.542 176.542 178.947 -2.405 RESID 21 (A): CA 52.651 52.651 53.841 -1.190 RESID 21 (A): CB 16.282 16.282 20.377 -4.095 RESID 21 (A): H 8.549 8.549 8.121 0.428 RESID 22 (E): N 116.906 116.906 119.261 -2.355 RESID 22 (E): HA 3.673 3.673 4.023 -0.350 RESID 22 (E): C 176.658 176.658 179.007 -2.349 RESID 22 (E): CA 56.605 56.605 59.651 -3.046 RESID 22 (E): CB 26.649 26.649 29.588 -2.939 RESID 22 (E): H 8.085 8.085 8.385 -0.300 RESID 23 (K): N 123.301 123.301 119.210 4.091 RESID 23 (K): HA 3.820 3.820 4.005 -0.185 RESID 23 (K): C 177.363 177.363 178.948 -1.585 RESID 23 (K): CA 56.971 56.971 59.584 -2.612 RESID 23 (K): CB 29.531 29.531 32.042 -2.511 RESID 23 (K): H 7.703 7.703 8.196 -0.493 RESID 24 (I): N 121.894 121.894 119.404 2.490 RESID 24 (I): HA 3.296 3.296 3.673 -0.377 RESID 24 (I): C 174.944 174.944 178.304 -3.360 RESID 24 (I): CA 63.233 63.233 64.648 -1.415 RESID 24 (I): CB 34.744 34.744 37.579 -2.835 RESID 24 (I): H 8.458 8.458 8.081 0.377 RESID 25 (N): N 118.580 118.580 118.043 0.537 RESID 25 (N): HA 4.234 4.234 4.434 -0.200 RESID 25 (N): C 173.567 173.567 177.760 -4.193 RESID 25 (N): CA 52.324 52.324 56.315 -3.991 RESID 25 (N): CB 38.183 38.183 38.453 -0.271 RESID 25 (N): H 8.273 8.273 8.063 0.210 RESID 26 (S): N 112.132 112.132 114.677 -2.545 RESID 26 (S): HA 4.148 4.148 4.509 -0.361 RESID 26 (S): C 172.083 172.083 174.765 -2.682 RESID 26 (S): CA 57.865 57.865 59.900 -2.035 RESID 26 (S): CB 60.816 60.816 63.255 -2.439 RESID 26 (S): H 7.444 7.444 8.121 -0.677 RESID 27 (E): N 120.080 120.080 119.285 0.795 RESID 27 (E): HA 4.100 4.100 4.496 -0.396 RESID 27 (E): C 173.647 173.647 175.842 -2.195 RESID 27 (E): CA 54.202 54.202 55.743 -1.541 RESID 27 (E): CB 26.884 26.884 30.430 -3.546 RESID 27 (E): H 7.453 7.453 7.929 -0.476 RESID 28 (I): N 118.759 118.759 121.248 -2.489 RESID 28 (I): HA 4.204 4.204 4.279 -0.075 RESID 28 (I): C 172.474 172.474 174.902 -2.428 RESID 28 (I): CA 57.747 57.747 60.392 -2.645 RESID 28 (I): CB 35.798 35.798 40.962 -5.164 RESID 28 (I): H 7.258 7.258 7.232 0.026 RESID 29 (K): N 130.618 130.618 127.993 2.625 RESID 29 (K): HA 4.005 4.005 4.235 -0.230 RESID 29 (K): C 174.375 174.375 176.788 -2.413 RESID 29 (K): CA 55.659 55.659 57.851 -2.192 RESID 29 (K): CB 29.560 29.560 33.189 -3.629 RESID 29 (K): H 8.588 8.588 8.886 -0.298 RESID 30 (D): N 119.366 119.366 121.332 -1.966 RESID 30 (D): HA 4.402 4.402 4.386 0.016 RESID 30 (D): C 172.580 172.580 175.632 -3.052 RESID 30 (D): CA 53.624 53.624 55.384 -1.760 RESID 30 (D): CB 36.828 36.828 40.452 -3.624 RESID 30 (D): H 8.940 8.940 8.828 0.112 RESID 31 (S): N 114.035 114.035 113.715 0.320 RESID 31 (S): HA 4.781 4.781 4.727 0.054 RESID 31 (S): C 171.136 171.136 173.898 -2.762 RESID 31 (S): CA 55.638 55.638 58.785 -3.147 RESID 31 (S): CB 62.388 62.388 64.433 -2.045 RESID 31 (S): H 8.030 8.030 7.657 0.373 RESID 32 (E): N 121.406 121.406 119.332 2.074 RESID 32 (E): HA 4.735 4.735 4.642 0.093 RESID 32 (E): C 171.205 171.205 174.093 -2.888 RESID 32 (E): CA 52.069 52.069 55.954 -3.885 RESID 32 (E): CB 30.890 30.890 33.605 -2.715 RESID 32 (E): H 8.188 8.188 8.088 0.100 RESID 33 (L): N 126.143 126.143 122.194 3.949 RESID 33 (L): HA 5.285 5.285 4.574 0.711 RESID 33 (L): C 173.401 173.401 175.601 -2.200 RESID 33 (L): CA 51.334 51.334 54.883 -3.549 RESID 33 (L): CB 43.623 43.623 43.653 -0.030 RESID 33 (L): H 8.627 8.627 8.486 0.141 RESID 34 (K): N 127.122 127.122 125.048 2.074 RESID 34 (K): HA 4.599 4.599 4.884 -0.285 RESID 34 (K): C 169.644 169.644 174.845 -5.201 RESID 34 (K): CA 52.353 52.353 54.605 -2.252 RESID 34 (K): CB 34.172 34.172 36.948 -2.776 RESID 34 (K): H 9.399 9.399 8.396 1.003 RESID 35 (E): N 122.766 122.766 121.645 1.121 RESID 35 (E): HA 3.358 3.358 4.989 -1.631 RESID 35 (E): C 172.875 172.875 175.728 -2.853 RESID 35 (E): CA 52.640 52.640 55.204 -2.564 RESID 35 (E): CB 29.268 29.268 31.711 -2.443 RESID 35 (E): H 8.166 8.166 8.558 -0.392 RESID 36 (V): N 126.674 126.674 121.329 5.345 RESID 36 (V): HA 3.861 3.861 4.484 -0.623 RESID 36 (V): C 171.451 171.451 175.681 -4.230 RESID 36 (V): CA 59.537 59.537 60.780 -1.243 RESID 36 (V): CB 29.689 29.689 33.333 -3.644 RESID 36 (V): H 8.632 8.632 8.282 0.350 RESID 37 (K): N 126.181 126.181 126.383 -0.202 RESID 37 (K): HA 4.939 4.939 4.861 0.078 RESID 37 (K): CA 52.179 52.179 54.562 -2.384 RESID 37 (K): CB 32.898 32.898 35.426 -2.528 RESID 37 (K): H 7.867 7.867 8.913 -1.046 RESID 38 (V): N 113.540 113.540 115.502 -1.962 RESID 38 (V): HA 4.686 4.686 4.603 0.083 RESID 38 (V): C 173.633 173.633 175.154 -1.521 RESID 38 (V): CA 57.284 57.284 59.681 -2.397 RESID 38 (V): CB 31.964 31.964 34.757 -2.793 RESID 38 (V): H 8.389 8.389 8.361 0.028 RESID 39 (S): N 118.860 118.860 116.298 2.562 RESID 39 (S): HA 4.194 4.194 4.802 -0.608 RESID 39 (S): C 173.059 173.059 172.834 0.225 RESID 39 (S): CA 56.227 56.227 56.702 -0.474 RESID 39 (S): CB 60.771 60.771 64.263 -3.492 RESID 39 (S): H 8.668 8.668 8.269 0.399 RESID 40 (E): N 125.769 125.769 121.825 3.944 RESID 40 (E): HA 4.157 4.157 4.638 -0.481 RESID 40 (E): C 174.484 174.484 174.979 -0.495 RESID 40 (E): CA 55.550 55.550 55.448 0.102 RESID 40 (E): CB 27.054 27.054 31.663 -4.609 RESID 40 (E): H 8.878 8.878 8.228 0.650 RESID 41 (G): N 112.165 112.165 109.865 2.300 RESID 41 (G): CA 42.707 42.707 45.686 -2.979 RESID 41 (G): H 8.743 8.743 8.780 -0.037 RESID 44 (D): N 122.324 122.324 121.591 0.733 RESID 44 (D): CB 42.156 42.156 41.360 0.796 RESID 44 (D): H 7.918 7.918 7.876 0.042 RESID 45 (A): HA 4.062 4.062 4.297 -0.235 RESID 45 (A): CA 51.410 51.410 52.418 -1.008 RESID 45 (A): CB 16.376 16.376 20.506 -4.130 RESID 47 (M): CA 54.118 54.118 56.509 -2.391 RESID 47 (M): CB 27.527 27.527 32.534 -5.007 RESID 48 (Y): N 120.075 120.075 116.976 3.099 RESID 48 (Y): HA 4.154 4.154 4.517 -0.363 RESID 48 (Y): C 172.217 172.217 175.565 -3.348 RESID 48 (Y): CA 57.377 57.377 57.948 -0.571 RESID 48 (Y): CB 34.496 34.496 37.226 -2.730 RESID 48 (Y): H 7.810 7.810 8.538 -0.728 RESID 49 (K): N 118.369 118.369 125.164 -6.795 RESID 49 (K): H 8.116 8.116 8.528 -0.412 RESID 50 (T): N 116.979 116.979 116.976 0.003 RESID 50 (T): CB 66.373 66.373 68.497 -2.124 RESID 50 (T): H 7.741 7.741 8.531 -0.790 RESID 51 (S): N 116.155 116.155 116.332 -0.177 RESID 51 (S): HA 3.771 3.771 4.545 -0.774 RESID 51 (S): C 170.563 170.563 174.889 -4.326 RESID 51 (S): CA 54.840 54.840 58.890 -4.050 RESID 51 (S): CB 60.318 60.318 63.869 -3.551 RESID 51 (S): H 7.853 7.853 7.792 0.061 RESID 54 (A): N 123.234 123.234 127.867 -4.633 RESID 54 (A): HA 4.248 4.248 4.177 0.071 RESID 54 (A): CA 51.268 51.268 52.328 -1.060 RESID 54 (A): CB 16.434 16.434 18.812 -2.378 RESID 54 (A): H 8.207 8.207 8.362 -0.155 RESID 55 (L): N 118.603 118.603 122.984 -4.381 RESID 55 (L): HA 3.940 3.940 4.277 -0.337 RESID 55 (L): CA 54.711 54.711 55.506 -0.795 RESID 55 (L): CB 38.913 38.913 39.639 -0.726 RESID 55 (L): H 7.960 7.960 8.337 -0.377 RESID 58 (I): HA 3.676 3.676 3.995 -0.319 RESID 58 (I): CA 61.494 61.494 61.763 -0.269 RESID 58 (I): CB 36.054 36.054 38.876 -2.822 RESID 59 (Q): N 117.579 117.579 120.901 -3.322 RESID 59 (Q): HA 4.133 4.133 4.269 -0.136 RESID 59 (Q): CA 54.009 54.009 56.579 -2.570 RESID 59 (Q): CB 26.651 26.651 27.937 -1.286 RESID 59 (Q): H 8.268 8.268 8.361 -0.093 RESID 60 (G): N 107.308 107.308 114.033 -6.725 RESID 60 (G): CA 42.979 42.979 45.283 -2.304 RESID 60 (G): H 7.780 7.780 8.864 -1.084 RESID 61 (N): N 117.747 117.747 117.464 0.283 RESID 61 (N): HA 4.534 4.534 4.818 -0.284 RESID 61 (N): CA 51.235 51.235 52.197 -0.962 RESID 61 (N): CB 36.424 36.424 40.760 -4.336 RESID 61 (N): H 8.108 8.108 7.503 0.605 RESID 64 (F): N 120.102 120.102 112.833 7.269 RESID 64 (F): HA 4.379 4.379 4.617 -0.238 RESID 64 (F): CA 51.748 51.748 55.499 -3.751 RESID 64 (F): CB 35.275 35.275 38.667 -3.392 RESID 64 (F): H 8.300 8.300 7.462 0.838 RESID 65 (P): HA 4.335 4.335 4.648 -0.313 RESID 65 (P): C 173.870 173.870 175.777 -1.907 RESID 65 (P): CA 60.017 60.017 62.672 -2.655 RESID 65 (P): CB 29.635 29.635 32.790 -3.155 RESID 66 (E): N 121.258 121.258 118.637 2.621 RESID 66 (E): HA 4.234 4.234 4.315 -0.081 RESID 66 (E): C 173.981 173.981 176.885 -2.904 RESID 66 (E): CA 53.787 53.787 55.596 -1.809 RESID 66 (E): CB 27.775 27.775 30.697 -2.922 RESID 66 (E): H 8.316 8.316 8.362 -0.046 RESID 67 (I): N 114.290 114.290 113.758 0.532 RESID 67 (I): HA 5.129 5.129 4.468 0.661 RESID 67 (I): C 172.700 172.700 175.248 -2.548 RESID 67 (I): CA 56.439 56.439 59.923 -3.484 RESID 67 (I): CB 39.159 39.159 39.960 -0.801 RESID 67 (I): H 8.366 8.366 8.161 0.205 RESID 68 (Q): N 121.422 121.422 117.677 3.745 RESID 68 (Q): HA 4.501 4.501 4.758 -0.257 RESID 68 (Q): C 171.675 171.675 173.931 -2.256 RESID 68 (Q): CA 52.273 52.273 54.656 -2.383 RESID 68 (Q): CB 27.143 27.143 33.152 -6.009 RESID 68 (Q): H 8.737 8.737 8.297 0.440 RESID 69 (L): N 125.311 125.311 116.552 8.759 RESID 69 (L): HA 4.506 4.506 4.802 -0.296 RESID 69 (L): C 172.634 172.634 174.931 -2.297 RESID 69 (L): CA 51.759 51.759 54.195 -2.436 RESID 69 (L): CB 42.404 42.404 43.357 -0.953 RESID 69 (L): H 8.051 8.051 8.227 -0.176 RESID 70 (D): N 122.763 122.763 119.918 2.845 RESID 70 (D): HA 4.423 4.423 4.736 -0.313 RESID 70 (D): CA 51.610 51.610 52.959 -1.349 RESID 70 (D): CB 38.717 38.717 42.098 -3.381 RESID 70 (D): H 8.313 8.313 8.568 -0.255 RESID 71 (N): N 117.413 117.413 118.806 -1.393 RESID 71 (N): HA 4.337 4.337 4.650 -0.313 RESID 71 (N): C 171.770 171.770 175.287 -3.517 RESID 71 (N): CA 51.491 51.491 52.900 -1.409 RESID 71 (N): CB 35.326 35.326 38.006 -2.680 RESID 71 (N): H 8.407 8.407 8.501 -0.094 RESID 72 (I): N 123.752 123.752 120.191 3.561 RESID 72 (I): HA 3.940 3.940 4.011 -0.071 RESID 72 (I): C 171.621 171.621 174.831 -3.210 RESID 72 (I): CA 57.332 57.332 62.061 -4.729 RESID 72 (I): CB 38.489 38.489 38.402 0.087 RESID 72 (I): H 7.639 7.639 7.363 0.276 RESID 73 (D): N 125.252 125.252 124.410 0.842 RESID 73 (D): HA 4.625 4.625 4.561 0.064 RESID 73 (D): C 174.034 174.034 175.650 -1.616 RESID 73 (D): CA 49.203 49.203 53.056 -3.853 RESID 73 (D): CB 37.024 37.024 42.119 -5.095 RESID 73 (D): H 8.394 8.394 8.328 0.066 RESID 74 (Y): N 123.108 123.108 123.168 -0.060 RESID 74 (Y): HA 3.878 3.878 4.641 -0.763 RESID 74 (Y): C 173.637 173.637 177.459 -3.822 RESID 74 (Y): CA 59.474 59.474 59.324 0.150 RESID 74 (Y): CB 34.722 34.722 38.520 -3.798 RESID 74 (Y): H 7.392 7.392 8.529 -1.137 RESID 75 (N): N 109.422 109.422 118.307 -8.885 RESID 75 (N): HA 4.926 4.926 4.595 0.331 RESID 75 (N): C 172.574 172.574 176.297 -3.723 RESID 75 (N): CA 52.761 52.761 55.915 -3.154 RESID 75 (N): CB 35.617 35.617 38.887 -3.270 RESID 75 (N): H 8.058 8.058 8.207 -0.149 RESID 76 (N): N 117.422 117.422 116.392 1.030 RESID 76 (N): HA 4.455 4.455 4.562 -0.107 RESID 76 (N): C 171.132 171.132 174.334 -3.202 RESID 76 (N): CA 51.167 51.167 53.625 -2.458 RESID 76 (N): CB 35.728 35.728 38.507 -2.779 RESID 76 (N): H 7.768 7.768 8.371 -0.603 RESID 77 (Y): N 116.873 116.873 118.042 -1.169 RESID 77 (Y): HA 4.363 4.363 4.667 -0.304 RESID 77 (Y): C 172.175 172.175 174.667 -2.492 RESID 77 (Y): CA 55.364 55.364 57.243 -1.879 RESID 77 (Y): CB 37.165 37.165 40.426 -3.261 RESID 77 (Y): H 7.825 7.825 7.385 0.440 RESID 78 (D): N 121.271 121.271 122.420 -1.149 RESID 78 (D): HA 4.805 4.805 4.702 0.103 RESID 78 (D): C 172.641 172.641 175.390 -2.749 RESID 78 (D): CA 53.255 53.255 55.510 -2.255 RESID 78 (D): CB 41.075 41.075 42.683 -1.608 RESID 78 (D): H 9.058 9.058 8.609 0.449 RESID 79 (L): N 122.985 122.985 118.959 4.026 RESID 79 (L): HA 5.114 5.114 5.012 0.102 RESID 79 (L): C 170.721 170.721 174.572 -3.851 RESID 79 (L): CA 51.316 51.316 53.859 -2.543 RESID 79 (L): CB 42.342 42.342 46.002 -3.660 RESID 79 (L): H 7.893 7.893 7.899 -0.006 RESID 80 (I): N 126.364 126.364 123.611 2.753 RESID 80 (I): HA 5.089 5.089 4.511 0.578 RESID 80 (I): C 171.580 171.580 174.154 -2.574 RESID 80 (I): CA 57.417 57.417 60.357 -2.940 RESID 80 (I): CB 38.136 38.136 39.982 -1.846 RESID 80 (I): H 8.717 8.717 8.702 0.015 RESID 81 (L): N 126.199 126.199 128.582 -2.383 RESID 81 (L): HA 5.135 5.135 5.100 0.035 RESID 81 (L): C 172.979 172.979 176.030 -3.051 RESID 81 (L): CA 49.633 49.633 53.677 -4.044 RESID 81 (L): CB 42.159 42.159 43.444 -1.285 RESID 81 (L): H 9.230 9.230 8.993 0.237 RESID 82 (I): N 120.505 120.505 118.348 2.157 RESID 82 (I): HA 4.916 4.916 5.003 -0.087 RESID 82 (I): C 173.011 173.011 174.289 -1.278 RESID 82 (I): CA 56.828 56.828 59.378 -2.550 RESID 82 (I): CB 38.068 38.068 42.514 -4.446 RESID 82 (I): H 8.796 8.796 7.789 1.007 RESID 83 (G): N 120.857 120.857 109.068 11.789 RESID 83 (G): CA 40.803 40.803 43.703 -2.900 RESID 83 (G): H 9.525 9.525 7.660 1.865 RESID 84 (S): N 116.007 116.007 113.916 2.091 RESID 84 (S): HA 5.476 5.476 5.218 0.258 RESID 84 (S): CA 51.937 51.937 55.408 -3.471 RESID 84 (S): CB 64.533 64.533 65.684 -1.151 RESID 84 (S): H 7.617 7.617 8.330 -0.713 RESID 85 (P): HA 5.201 5.201 4.593 0.608 RESID 85 (P): C 173.574 173.574 175.770 -2.196 RESID 85 (P): CA 59.488 59.488 62.637 -3.149 RESID 85 (P): CB 31.140 31.140 32.583 -1.442 RESID 86 (V): N 117.603 117.603 117.382 0.221 RESID 86 (V): HA 4.373 4.373 4.455 -0.082 RESID 86 (V): C 172.777 172.777 174.538 -1.761 RESID 86 (V): CA 59.603 59.603 61.210 -1.607 RESID 86 (V): CB 29.573 29.573 35.123 -5.550 RESID 86 (V): H 8.194 8.194 8.085 0.109 RESID 87 (W): N 131.187 131.187 126.960 4.227 RESID 87 (W): HA 5.198 5.198 4.870 0.328 RESID 87 (W): C 173.295 173.295 174.850 -1.555 RESID 87 (W): CA 50.784 50.784 58.065 -7.281 RESID 87 (W): CB 27.746 27.746 31.426 -3.680 RESID 87 (W): H 9.637 9.637 8.319 1.318 RESID 88 (S): N 119.829 119.829 115.180 4.649 RESID 88 (S): HA 3.986 3.986 4.678 -0.692 RESID 88 (S): C 172.375 172.375 174.834 -2.459 RESID 88 (S): CA 55.932 55.932 56.243 -0.311 RESID 88 (S): CB 59.178 59.178 62.234 -3.056 RESID 88 (S): H 9.272 9.272 8.017 1.255 RESID 89 (G): N 101.498 101.498 114.848 -13.350 RESID 89 (G): CA 42.671 42.671 46.659 -3.988 RESID 89 (G): H 7.463 7.463 8.563 -1.100 RESID 90 (Y): N 121.064 121.064 114.470 6.594 RESID 90 (Y): HA 4.216 4.216 5.166 -0.950 RESID 90 (Y): CA 54.090 54.090 53.936 0.154 RESID 90 (Y): CB 37.195 37.195 36.808 0.387 RESID 90 (Y): H 8.064 8.064 8.075 -0.011 RESID 91 (P): HA 4.932 4.932 4.465 0.467 RESID 91 (P): C 171.019 171.019 175.689 -4.670 RESID 91 (P): CA 58.994 58.994 63.682 -4.688 RESID 91 (P): CB 26.493 26.493 32.110 -5.617 RESID 92 (A): N 119.893 119.893 121.273 -1.380 RESID 92 (A): HA 3.451 3.451 4.814 -1.363 RESID 92 (A): C 176.477 176.477 176.756 -0.279 RESID 92 (A): CA 49.567 49.567 50.910 -1.343 RESID 92 (A): CB 15.801 15.801 22.462 -6.661 RESID 92 (A): H 7.278 7.278 7.801 -0.523 RESID 93 (T): N 112.992 112.992 111.629 1.363 RESID 93 (T): HA 4.462 4.462 4.845 -0.383 RESID 93 (T): CA 66.871 66.871 59.516 7.355 RESID 93 (T): CB 64.362 64.362 68.269 -3.907 RESID 93 (T): H 6.861 6.861 8.402 -1.541 RESID 94 (P): HA 3.866 3.866 4.084 -0.218 RESID 94 (P): CA 63.021 63.021 63.770 -0.749 RESID 94 (P): CB 29.279 29.279 31.784 -2.505 RESID 95 (I): N 111.298 111.298 117.824 -6.526 RESID 95 (I): HA 3.623 3.623 4.312 -0.689 RESID 95 (I): C 174.264 174.264 175.299 -1.035 RESID 95 (I): CA 57.448 57.448 59.029 -1.581 RESID 95 (I): CB 31.929 31.929 35.744 -3.815 RESID 95 (I): H 7.974 7.974 8.054 -0.080 RESID 96 (K): N 123.045 123.045 120.579 2.466 RESID 96 (K): HA 3.112 3.112 4.460 -1.348 RESID 96 (K): C 174.590 174.590 177.355 -2.765 RESID 96 (K): CA 57.145 57.145 56.961 0.184 RESID 96 (K): CB 28.845 28.845 34.093 -5.248 RESID 96 (K): H 6.958 6.958 7.538 -0.580 RESID 97 (T): N 113.412 113.412 117.804 -4.392 RESID 97 (T): HA 3.461 3.461 4.077 -0.616 RESID 97 (T): C 173.247 173.247 176.435 -3.188 RESID 97 (T): CA 62.809 62.809 65.405 -2.596 RESID 97 (T): CB 65.654 65.654 68.511 -2.857 RESID 97 (T): H 6.366 6.366 7.594 -1.228 RESID 98 (L): N 121.201 121.201 122.862 -1.661 RESID 98 (L): HA 3.634 3.634 4.009 -0.375 RESID 98 (L): C 174.590 174.590 178.108 -3.518 RESID 98 (L): CA 55.621 55.621 57.359 -1.738 RESID 98 (L): CB 39.895 39.895 41.034 -1.139 RESID 98 (L): H 7.554 7.554 7.401 0.153 RESID 99 (L): N 118.677 118.677 116.766 1.911 RESID 99 (L): HA 3.702 3.702 3.818 -0.117 RESID 99 (L): C 177.457 177.457 179.515 -2.058 RESID 99 (L): CA 55.179 55.179 57.647 -2.468 RESID 99 (L): CB 38.988 38.988 41.312 -2.324 RESID 99 (L): H 8.160 8.160 8.069 0.091 RESID 100 (D): N 118.914 118.914 117.249 1.665 RESID 100 (D): HA 4.229 4.229 4.520 -0.291 RESID 100 (D): C 176.585 176.585 178.420 -1.835 RESID 100 (D): CA 54.516 54.516 56.345 -1.829 RESID 100 (D): CB 37.579 37.579 40.864 -3.285 RESID 100 (D): H 7.872 7.872 7.759 0.113 RESID 101 (Q): N 118.135 118.135 118.685 -0.550 RESID 101 (Q): HA 4.160 4.160 4.179 -0.019 RESID 101 (Q): C 174.601 174.601 177.974 -3.373 RESID 101 (Q): CA 54.960 54.960 58.082 -3.122 RESID 101 (Q): CB 25.550 25.550 29.050 -3.500 RESID 101 (Q): H 7.673 7.673 7.724 -0.051 RESID 102 (M): N 118.420 118.420 117.425 0.995 RESID 102 (M): HA 3.826 3.826 4.105 -0.279 RESID 102 (M): C 172.780 172.780 176.772 -3.992 RESID 102 (M): CA 53.428 53.428 56.021 -2.593 RESID 102 (M): CB 31.221 31.221 31.152 0.069 RESID 102 (M): H 7.462 7.462 7.388 0.074 RESID 103 (K): N 116.066 116.066 119.984 -3.918 RESID 103 (K): HA 3.920 3.920 4.179 -0.259 RESID 103 (K): C 173.922 173.922 177.548 -3.626 RESID 103 (K): CA 56.282 56.282 58.606 -2.324 RESID 103 (K): CB 29.491 29.491 32.080 -2.589 RESID 103 (K): H 6.875 6.875 7.714 -0.839 RESID 104 (N): N 114.987 114.987 117.571 -2.584 RESID 104 (N): HA 4.741 4.741 4.983 -0.242 RESID 104 (N): C 172.587 172.587 174.266 -1.679 RESID 104 (N): CA 50.469 50.469 52.580 -2.111 RESID 104 (N): CB 35.822 35.822 39.529 -3.707 RESID 104 (N): H 8.517 8.517 8.296 0.221 RESID 105 (Y): N 122.755 122.755 120.152 2.603 RESID 105 (Y): HA 4.575 4.575 4.527 0.048 RESID 105 (Y): C 174.260 174.260 175.374 -1.114 RESID 105 (Y): CA 55.493 55.493 58.462 -2.969 RESID 105 (Y): CB 36.064 36.064 38.649 -2.585 RESID 105 (Y): H 8.287 8.287 8.137 0.150 RESID 106 (R): N 128.905 128.905 124.576 4.329 RESID 106 (R): HA 4.273 4.273 4.429 -0.157 RESID 106 (R): CA 53.021 53.021 55.209 -2.188 RESID 106 (R): CB 28.130 28.130 30.726 -2.596 RESID 106 (R): H 8.841 8.841 8.649 0.192 RESID 107 (G): CA 42.497 42.497 44.805 -2.308 RESID 108 (E): N 116.989 116.989 119.131 -2.142 RESID 108 (E): HA 4.631 4.631 4.838 -0.207 RESID 108 (E): CA 53.676 53.676 55.155 -1.479 RESID 108 (E): CB 30.402 30.402 33.650 -3.248 RESID 108 (E): H 7.536 7.536 8.298 -0.762 RESID 109 (V): N 123.416 123.416 119.768 3.648 RESID 109 (V): HA 5.321 5.321 4.854 0.467 RESID 109 (V): CA 57.443 57.443 60.680 -3.237 RESID 109 (V): CB 32.661 32.661 33.545 -0.884 RESID 109 (V): H 8.955 8.955 8.134 0.821 RESID 110 (A): N 127.975 127.975 128.903 -0.928 RESID 110 (A): HA 4.677 4.677 5.173 -0.496 RESID 110 (A): CA 47.441 47.441 49.932 -2.491 RESID 110 (A): CB 18.416 18.416 22.590 -4.174 RESID 110 (A): H 8.860 8.860 8.783 0.077 RESID 111 (S): N 110.482 110.482 115.888 -5.406 RESID 111 (S): HA 5.502 5.502 5.083 0.419 RESID 111 (S): CA 51.630 51.630 57.872 -6.242 RESID 111 (S): CB 62.267 62.267 64.530 -2.263 RESID 111 (S): H 7.484 7.484 8.277 -0.793 RESID 112 (F): N 125.082 125.082 124.534 0.548 RESID 112 (F): HA 6.448 6.448 5.192 1.256 RESID 112 (F): CA 50.434 50.434 55.399 -4.965 RESID 112 (F): CB 40.500 40.500 40.734 -0.234 RESID 112 (F): H 8.025 8.025 9.002 -0.977 RESID 113 (F): N 115.872 115.872 121.322 -5.450 RESID 113 (F): HA 5.924 5.924 5.333 0.591 RESID 113 (F): C 173.293 173.293 174.841 -1.548 RESID 113 (F): CA 50.468 50.468 55.240 -4.772 RESID 113 (F): CB 38.393 38.393 41.753 -3.360 RESID 113 (F): H 7.391 7.391 8.309 -0.918 RESID 114 (T): N 108.721 108.721 111.056 -2.335 RESID 114 (T): HA 4.933 4.933 4.408 0.525 RESID 114 (T): C 171.891 171.891 174.399 -2.508 RESID 114 (T): CA 56.815 56.815 61.230 -4.415 RESID 114 (T): CB 67.899 67.899 69.706 -1.807 RESID 114 (T): H 7.951 7.951 8.466 -0.515 RESID 115 (S): N 115.159 115.159 117.419 -2.260 RESID 115 (S): HA 4.608 4.608 4.724 -0.116 RESID 115 (S): C 171.403 171.403 174.251 -2.848 RESID 115 (S): CA 55.570 55.570 58.290 -2.720 RESID 115 (S): CB 61.418 61.418 63.512 -2.094 RESID 115 (S): H 8.229 8.229 7.888 0.341 RESID 116 (A): N 127.211 127.211 124.363 2.848 RESID 116 (A): HA 4.456 4.456 4.809 -0.353 RESID 116 (A): C 175.758 175.758 178.955 -3.197 RESID 116 (A): CA 49.816 49.816 53.538 -3.722 RESID 116 (A): CB 16.831 16.831 18.960 -2.129 RESID 116 (A): H 8.813 8.813 8.241 0.572 RESID 117 (G): N 108.099 108.099 105.734 2.365 RESID 117 (G): C 171.805 171.805 175.416 -3.611 RESID 117 (G): CA 42.869 42.869 46.280 -3.411 RESID 117 (G): H 8.685 8.685 8.676 0.009 RESID 118 (T): N 111.284 111.284 112.670 -1.386 RESID 118 (T): HA 4.343 4.343 4.541 -0.198 RESID 118 (T): C 171.769 171.769 173.050 -1.281 RESID 118 (T): CA 58.933 58.933 61.778 -2.845 RESID 118 (T): CB 67.304 67.304 70.361 -3.057 RESID 118 (T): H 7.998 7.998 8.100 -0.102 RESID 119 (N): N 120.253 120.253 119.334 0.919 RESID 119 (N): HA 4.703 4.703 4.891 -0.188 RESID 119 (N): C 172.353 172.353 173.140 -0.787 RESID 119 (N): CA 50.228 50.228 54.174 -3.946 RESID 119 (N): CB 35.376 35.376 40.821 -5.444 RESID 119 (N): H 8.381 8.381 7.760 0.621 RESID 120 (H): HA 4.086 4.086 4.714 -0.628 RESID 120 (H): C 173.395 173.395 175.665 -2.270 RESID 120 (H): CA 55.139 55.139 57.113 -1.974 RESID 120 (H): CB 28.422 28.422 31.708 -3.286 RESID 121 (K): N 119.527 119.527 122.244 -2.717 RESID 121 (K): HA 3.780 3.780 3.698 0.082 RESID 121 (K): C 176.053 176.053 177.782 -1.729 RESID 121 (K): CA 56.963 56.963 58.801 -1.838 RESID 121 (K): CB 29.660 29.660 31.492 -1.832 RESID 121 (K): H 8.106 8.106 8.546 -0.440 RESID 122 (A): N 121.585 121.585 121.417 0.168 RESID 122 (A): HA 3.721 3.721 3.624 0.097 RESID 122 (A): C 175.128 175.128 179.201 -4.073 RESID 122 (A): CA 51.591 51.591 54.576 -2.985 RESID 122 (A): CB 15.704 15.704 17.704 -2.000 RESID 122 (A): H 7.702 7.702 7.907 -0.205 RESID 123 (Y): N 118.803 118.803 120.379 -1.576 RESID 123 (Y): HA 3.366 3.366 4.065 -0.699 RESID 123 (Y): CA 60.091 60.091 61.295 -1.204 RESID 123 (Y): CB 35.102 35.102 37.984 -2.882 RESID 123 (Y): H 7.366 7.366 7.817 -0.451 RESID 124 (V): N 117.530 117.530 115.769 1.761 RESID 124 (V): HA 3.199 3.199 3.772 -0.573 RESID 124 (V): C 175.375 175.375 177.319 -1.944 RESID 124 (V): CA 64.583 64.583 65.556 -0.974 RESID 124 (V): CB 29.203 29.203 31.041 -1.838 RESID 124 (V): H 7.757 7.757 7.833 -0.076 RESID 125 (S): N 114.023 114.023 114.348 -0.325 RESID 125 (S): HA 4.035 4.035 4.344 -0.309 RESID 125 (S): C 174.636 174.636 175.867 -1.231 RESID 125 (S): CA 58.885 58.885 60.411 -1.526 RESID 125 (S): CB 59.666 59.666 63.784 -4.118 RESID 125 (S): H 7.622 7.622 7.668 -0.046 RESID 126 (H): N 119.457 119.457 120.981 -1.524 RESID 126 (H): HA 4.196 4.196 4.031 0.165 RESID 126 (H): C 172.942 172.942 177.661 -4.719 RESID 126 (H): CA 54.918 54.918 58.764 -3.846 RESID 126 (H): CB 26.079 26.079 29.152 -3.073 RESID 126 (H): H 8.067 8.067 8.148 -0.081 RESID 127 (F): N 120.628 120.628 120.059 0.569 RESID 127 (F): HA 3.199 3.199 3.891 -0.692 RESID 127 (F): C 173.515 173.515 176.693 -3.178 RESID 127 (F): CA 60.681 60.681 60.253 0.428 RESID 127 (F): CB 36.367 36.367 38.498 -2.131 RESID 127 (F): H 9.083 9.083 8.376 0.707 RESID 128 (N): N 114.858 114.858 115.939 -1.081 RESID 128 (N): HA 4.078 4.078 4.016 0.062 RESID 128 (N): C 175.338 175.338 177.285 -1.947 RESID 128 (N): CA 54.250 54.250 55.947 -1.697 RESID 128 (N): CB 36.021 36.021 37.677 -1.656 RESID 128 (N): H 7.858 7.858 7.750 0.108 RESID 129 (E): N 119.811 119.811 117.955 1.856 RESID 129 (E): HA 4.041 4.041 4.173 -0.132 RESID 129 (E): C 176.941 176.941 178.140 -1.199 RESID 129 (E): CA 56.632 56.632 58.252 -1.620 RESID 129 (E): CB 26.938 26.938 29.233 -2.295 RESID 129 (E): H 7.569 7.569 7.579 -0.010 RESID 130 (W): N 120.585 120.585 118.647 1.938 RESID 130 (W): HA 4.472 4.472 4.737 -0.265 RESID 130 (W): C 174.262 174.262 176.449 -2.187 RESID 130 (W): CA 54.673 54.673 56.696 -2.023 RESID 130 (W): CB 26.956 26.956 29.777 -2.821 RESID 130 (W): H 7.964 7.964 7.547 0.417 RESID 131 (A): N 120.522 120.522 119.503 1.019 RESID 131 (A): HA 3.947 3.947 4.357 -0.410 RESID 131 (A): C 172.489 172.489 176.888 -4.399 RESID 131 (A): CA 48.580 48.580 51.361 -2.781 RESID 131 (A): CB 16.539 16.539 19.329 -2.790 RESID 131 (A): H 8.114 8.114 7.242 0.872 RESID 132 (D): N 117.666 117.666 120.435 -2.769 RESID 132 (D): HA 4.206 4.206 4.291 -0.085 RESID 132 (D): C 173.779 173.779 176.191 -2.412 RESID 132 (D): CA 54.313 54.313 55.234 -0.921 RESID 132 (D): CB 39.456 39.456 39.001 0.455 RESID 132 (D): H 6.768 6.768 7.960 -1.192 RESID 133 (G): N 114.922 114.922 107.460 7.462 RESID 133 (G): C 172.101 172.101 174.323 -2.222 RESID 133 (G): CA 42.509 42.509 45.405 -2.896 RESID 133 (G): H 8.645 8.645 8.073 0.572 RESID 134 (L): N 120.101 120.101 123.152 -3.051 RESID 134 (L): HA 4.462 4.462 4.027 0.435 RESID 134 (L): C 174.098 174.098 176.342 -2.244 RESID 134 (L): CA 51.084 51.084 54.808 -3.724 RESID 134 (L): CB 40.509 40.509 41.399 -0.890 RESID 134 (L): H 8.049 8.049 7.690 0.359 RESID 135 (N): N 119.258 119.258 122.536 -3.278 RESID 135 (N): HA 4.639 4.639 4.560 0.079 RESID 135 (N): C 170.564 170.564 174.536 -3.972 RESID 135 (N): CA 49.253 49.253 53.389 -4.136 RESID 135 (N): CB 33.618 33.618 38.599 -4.981 RESID 135 (N): H 8.567 8.567 8.371 0.196 RESID 136 (V): N 125.460 125.460 125.577 -0.117 RESID 136 (V): HA 4.596 4.596 4.640 -0.044 RESID 136 (V): C 175.318 175.318 176.484 -1.166 RESID 136 (V): CA 58.722 58.722 61.917 -3.195 RESID 136 (V): CB 29.299 29.299 32.702 -3.403 RESID 136 (V): H 7.660 7.660 8.231 -0.571 RESID 137 (I): N 122.021 122.021 121.649 0.372 RESID 137 (I): HA 4.428 4.428 4.632 -0.204 RESID 137 (I): C 173.943 173.943 175.064 -1.121 RESID 137 (I): CA 58.958 58.958 60.099 -1.141 RESID 137 (I): CB 36.169 36.169 38.831 -2.662 RESID 137 (I): H 9.151 9.151 8.616 0.535 RESID 138 (G): N 108.192 108.192 109.279 -1.087 RESID 138 (G): CA 43.494 43.494 45.966 -2.472 RESID 138 (G): H 6.675 6.675 7.533 -0.858 RESID 139 (V): N 119.673 119.673 122.953 -3.280 RESID 139 (V): HA 5.320 5.320 4.755 0.565 RESID 139 (V): C 172.291 172.291 175.454 -3.163 RESID 139 (V): CA 58.209 58.209 61.713 -3.504 RESID 139 (V): CB 32.639 32.639 33.737 -1.098 RESID 139 (V): H 8.158 8.158 8.600 -0.442 RESID 140 (A): N 127.104 127.104 131.326 -4.222 RESID 140 (A): HA 4.596 4.596 5.092 -0.496 RESID 140 (A): C 171.057 171.057 175.219 -4.162 RESID 140 (A): CA 48.883 48.883 51.666 -2.783 RESID 140 (A): CB 21.428 21.428 22.269 -0.841 RESID 140 (A): H 9.145 9.145 8.791 0.354 RESID 141 (R): N 118.828 118.828 118.671 0.157 RESID 141 (R): HA 2.740 2.740 4.760 -2.020 RESID 141 (R): C 173.524 173.524 175.755 -2.231 RESID 141 (R): CA 51.886 51.886 54.495 -2.609 RESID 141 (R): CB 28.454 28.454 32.375 -3.921 RESID 141 (R): H 7.759 7.759 8.466 -0.707 RESID 142 (D): N 125.557 125.557 120.939 4.618 RESID 142 (D): HA 3.779 3.779 4.249 -0.470 RESID 142 (D): C 169.292 169.292 175.525 -6.233 RESID 142 (D): CA 53.622 53.622 55.923 -2.301 RESID 142 (D): CB 37.080 37.080 40.550 -3.470 RESID 142 (D): H 9.087 9.087 8.200 0.887 RESID 143 (D): N 119.094 119.094 118.924 0.170 RESID 143 (D): HA 4.254 4.254 4.763 -0.509 RESID 143 (D): C 175.557 175.557 175.647 -0.090 RESID 143 (D): CA 49.079 49.079 53.993 -4.914 RESID 143 (D): CB 36.442 36.442 40.401 -3.959 RESID 143 (D): H 8.175 8.175 8.461 -0.286 RESID 144 (S): N 115.438 115.438 117.648 -2.210 RESID 144 (S): HA 3.745 3.745 4.474 -0.729 RESID 144 (S): C 172.820 172.820 174.236 -1.416 RESID 144 (S): CA 59.336 59.336 59.030 0.306 RESID 144 (S): CB 60.839 60.839 64.275 -3.436 RESID 144 (S): H 7.742 7.742 8.395 -0.653 RESID 145 (E): N 119.631 119.631 121.817 -2.186 RESID 145 (E): HA 4.319 4.319 4.206 0.113 RESID 145 (E): C 171.927 171.927 175.210 -3.283 RESID 145 (E): CA 52.084 52.084 55.432 -3.348 RESID 145 (E): CB 26.774 26.774 29.960 -3.186 RESID 145 (E): H 7.924 7.924 8.197 -0.273 RESID 146 (V): N 118.791 118.791 121.220 -2.429 RESID 146 (V): HA 2.956 2.956 3.440 -0.484 RESID 146 (V): C 174.582 174.582 177.118 -2.536 RESID 146 (V): CA 64.078 64.078 65.229 -1.151 RESID 146 (V): CB 29.140 29.140 31.499 -2.359 RESID 146 (V): H 6.393 6.393 7.678 -1.285 RESID 147 (D): N 119.410 119.410 119.717 -0.307 RESID 147 (D): HA 4.070 4.070 4.223 -0.153 RESID 147 (D): C 174.774 174.774 177.573 -2.799 RESID 147 (D): CA 54.322 54.322 58.253 -3.931 RESID 147 (D): CB 37.204 37.204 40.081 -2.877 RESID 147 (D): H 8.393 8.393 8.620 -0.227 RESID 148 (K): N 119.422 119.422 118.444 0.978 RESID 148 (K): HA 3.951 3.951 4.064 -0.113 RESID 148 (K): C 176.410 176.410 177.282 -0.872 RESID 148 (K): CA 55.736 55.736 58.348 -2.612 RESID 148 (K): CB 29.576 29.576 31.706 -2.130 RESID 148 (K): H 7.078 7.078 7.241 -0.163 RESID 149 (W): N 118.168 118.168 119.678 -1.510 RESID 149 (W): HA 4.601 4.601 4.881 -0.280 RESID 149 (W): C 174.199 174.199 175.975 -1.776 RESID 149 (W): CA 53.795 53.795 55.500 -1.705 RESID 149 (W): CB 27.011 27.011 27.897 -0.886 RESID 149 (W): H 7.914 7.914 7.060 0.854 RESID 150 (S): N 109.636 109.636 111.704 -2.068 RESID 150 (S): HA 4.242 4.242 4.707 -0.465 RESID 150 (S): C 170.173 170.173 174.692 -4.519 RESID 150 (S): CA 56.912 56.912 58.557 -1.645 RESID 150 (S): CB 62.087 62.087 64.594 -2.506 RESID 150 (S): H 7.814 7.814 7.711 0.103 N HA C CA CB H RESID 3 (A): -1.851 -0.058 -0.971 -2.556 -3.575 -0.225 RESID 4 (K): -3.597 -0.269 -1.510 -1.702 -1.080 -0.009 RESID 5 (K): 6.334 -0.025 -0.942 -0.426 -4.629 1.550 RESID 6 (T): 11.992 0.375 -3.445 -0.949 -3.759 0.337 RESID 7 (L): 5.268 0.111 ----- -3.415 -5.054 0.257 RESID 8 (I): 3.165 0.259 ----- -3.200 -1.510 1.222 RESID 9 (L): -0.236 0.954 ----- -4.640 0.877 1.228 RESID 10 (Y): -9.766 0.721 ----- -3.592 -4.762 -0.745 RESID 11 (Y): -4.536 -0.183 ----- -2.867 1.679 -0.876 RESID 14 (S): ----- ----- ----- -3.942 -1.323 ----- RESID 15 (G): 2.328 ----- ----- -1.853 ----- -0.271 RESID 17 (T): ----- 0.153 ----- 1.129 -4.464 ----- RESID 18 (K): ----- -0.942 -4.159 -2.818 -2.226 ----- RESID 19 (K): -1.206 -0.134 -0.336 -2.167 -2.988 0.019 RESID 20 (M): 4.203 -0.351 -1.521 -1.424 -4.195 -0.482 RESID 21 (A): 1.269 -1.396 -2.405 -1.190 -4.095 0.428 RESID 22 (E): -2.355 -0.350 -2.349 -3.046 -2.939 -0.300 RESID 23 (K): 4.091 -0.185 -1.585 -2.612 -2.511 -0.493 RESID 24 (I): 2.490 -0.377 -3.360 -1.415 -2.835 0.377 RESID 25 (N): 0.537 -0.200 -4.193 -3.991 -0.271 0.210 RESID 26 (S): -2.545 -0.361 -2.682 -2.035 -2.439 -0.677 RESID 27 (E): 0.795 -0.396 -2.195 -1.541 -3.546 -0.476 RESID 28 (I): -2.489 -0.075 -2.428 -2.645 -5.164 0.026 RESID 29 (K): 2.625 -0.230 -2.413 -2.192 -3.629 -0.298 RESID 30 (D): -1.966 0.016 -3.052 -1.760 -3.624 0.112 RESID 31 (S): 0.320 0.054 -2.762 -3.147 -2.045 0.373 RESID 32 (E): 2.074 0.093 -2.888 -3.885 -2.715 0.100 RESID 33 (L): 3.949 0.711 -2.200 -3.549 -0.030 0.141 RESID 34 (K): 2.074 -0.285 -5.201 -2.252 -2.776 1.003 RESID 35 (E): 1.121 -1.631 -2.853 -2.564 -2.443 -0.392 RESID 36 (V): 5.345 -0.623 -4.230 -1.243 -3.644 0.350 RESID 37 (K): -0.202 0.078 ----- -2.384 -2.528 -1.046 RESID 38 (V): -1.962 0.083 -1.521 -2.397 -2.793 0.028 RESID 39 (S): 2.562 -0.608 0.225 -0.474 -3.492 0.399 RESID 40 (E): 3.944 -0.481 -0.495 0.102 -4.609 0.650 RESID 41 (G): 2.300 ----- ----- -2.979 ----- -0.037 RESID 44 (D): 0.733 ----- ----- ----- 0.796 0.042 RESID 45 (A): ----- -0.235 ----- -1.008 -4.130 ----- RESID 47 (M): ----- ----- ----- -2.391 -5.007 ----- RESID 48 (Y): 3.099 -0.363 -3.348 -0.571 -2.730 -0.728 RESID 49 (K): -6.795 ----- ----- ----- ----- -0.412 RESID 50 (T): 0.003 ----- ----- ----- -2.124 -0.790 RESID 51 (S): -0.177 -0.774 -4.326 -4.050 -3.551 0.061 RESID 54 (A): -4.633 0.071 ----- -1.060 -2.378 -0.155 RESID 55 (L): -4.381 -0.337 ----- -0.795 -0.726 -0.377 RESID 58 (I): ----- -0.319 ----- -0.269 -2.822 ----- RESID 59 (Q): -3.322 -0.136 ----- -2.570 -1.286 -0.093 RESID 60 (G): -6.725 ----- ----- -2.304 ----- -1.084 RESID 61 (N): 0.283 -0.284 ----- -0.962 -4.336 0.605 RESID 64 (F): 7.269 -0.238 ----- -3.751 -3.392 0.838 RESID 65 (P): ----- -0.313 -1.907 -2.655 -3.155 ----- RESID 66 (E): 2.621 -0.081 -2.904 -1.809 -2.922 -0.046 RESID 67 (I): 0.532 0.661 -2.548 -3.484 -0.801 0.205 RESID 68 (Q): 3.745 -0.257 -2.256 -2.383 -6.009 0.440 RESID 69 (L): 8.759 -0.296 -2.297 -2.436 -0.953 -0.176 RESID 70 (D): 2.845 -0.313 ----- -1.349 -3.381 -0.255 RESID 71 (N): -1.393 -0.313 -3.517 -1.409 -2.680 -0.094 RESID 72 (I): 3.561 -0.071 -3.210 -4.729 0.087 0.276 RESID 73 (D): 0.842 0.064 -1.616 -3.853 -5.095 0.066 RESID 74 (Y): -0.060 -0.763 -3.822 0.150 -3.798 -1.137 RESID 75 (N): -8.885 0.331 -3.723 -3.154 -3.270 -0.149 RESID 76 (N): 1.030 -0.107 -3.202 -2.458 -2.779 -0.603 RESID 77 (Y): -1.169 -0.304 -2.492 -1.879 -3.261 0.440 RESID 78 (D): -1.149 0.103 -2.749 -2.255 -1.608 0.449 RESID 79 (L): 4.026 0.102 -3.851 -2.543 -3.660 -0.006 RESID 80 (I): 2.753 0.578 -2.574 -2.940 -1.846 0.015 RESID 81 (L): -2.383 0.035 -3.051 -4.044 -1.285 0.237 RESID 82 (I): 2.157 -0.087 -1.278 -2.550 -4.446 1.007 RESID 83 (G): 11.789 ----- ----- -2.900 ----- 1.865 RESID 84 (S): 2.091 0.258 ----- -3.471 -1.151 -0.713 RESID 85 (P): ----- 0.608 -2.196 -3.149 -1.442 ----- RESID 86 (V): 0.221 -0.082 -1.761 -1.607 -5.550 0.109 RESID 87 (W): 4.227 0.328 -1.555 -7.281 -3.680 1.318 RESID 88 (S): 4.649 -0.692 -2.459 -0.311 -3.056 1.255 RESID 89 (G): -13.350 ----- ----- -3.988 ----- -1.100 RESID 90 (Y): 6.594 -0.950 ----- 0.154 0.387 -0.011 RESID 91 (P): ----- 0.467 -4.670 -4.688 -5.617 ----- RESID 92 (A): -1.380 -1.363 -0.279 -1.343 -6.661 -0.523 RESID 93 (T): 1.363 -0.383 ----- 7.355 -3.907 -1.541 RESID 94 (P): ----- -0.218 ----- -0.749 -2.505 ----- RESID 95 (I): -6.526 -0.689 -1.035 -1.581 -3.815 -0.080 RESID 96 (K): 2.466 -1.348 -2.765 0.184 -5.248 -0.580 RESID 97 (T): -4.392 -0.616 -3.188 -2.596 -2.857 -1.228 RESID 98 (L): -1.661 -0.375 -3.518 -1.738 -1.139 0.153 RESID 99 (L): 1.911 -0.117 -2.058 -2.468 -2.324 0.091 RESID 100 (D): 1.665 -0.291 -1.835 -1.829 -3.285 0.113 RESID 101 (Q): -0.550 -0.019 -3.373 -3.122 -3.500 -0.051 RESID 102 (M): 0.995 -0.279 -3.992 -2.593 0.069 0.074 RESID 103 (K): -3.918 -0.259 -3.626 -2.324 -2.589 -0.839 RESID 104 (N): -2.584 -0.242 -1.679 -2.111 -3.707 0.221 RESID 105 (Y): 2.603 0.048 -1.114 -2.969 -2.585 0.150 RESID 106 (R): 4.329 -0.157 ----- -2.188 -2.596 0.192 RESID 107 (G): ----- ----- ----- -2.308 ----- ----- RESID 108 (E): -2.142 -0.207 ----- -1.479 -3.248 -0.762 RESID 109 (V): 3.648 0.467 ----- -3.237 -0.884 0.821 RESID 110 (A): -0.928 -0.496 ----- -2.491 -4.174 0.077 RESID 111 (S): -5.406 0.419 ----- -6.242 -2.263 -0.793 RESID 112 (F): 0.548 1.256 ----- -4.965 -0.234 -0.977 RESID 113 (F): -5.450 0.591 -1.548 -4.772 -3.360 -0.918 RESID 114 (T): -2.335 0.525 -2.508 -4.415 -1.807 -0.515 RESID 115 (S): -2.260 -0.116 -2.848 -2.720 -2.094 0.341 RESID 116 (A): 2.848 -0.353 -3.197 -3.722 -2.129 0.572 RESID 117 (G): 2.365 ----- -3.611 -3.411 ----- 0.009 RESID 118 (T): -1.386 -0.198 -1.281 -2.845 -3.057 -0.102 RESID 119 (N): 0.919 -0.188 -0.787 -3.946 -5.444 0.621 RESID 120 (H): ----- -0.628 -2.270 -1.974 -3.286 ----- RESID 121 (K): -2.717 0.082 -1.729 -1.838 -1.832 -0.440 RESID 122 (A): 0.168 0.097 -4.073 -2.985 -2.000 -0.205 RESID 123 (Y): -1.576 -0.699 ----- -1.204 -2.882 -0.451 RESID 124 (V): 1.761 -0.573 -1.944 -0.974 -1.838 -0.076 RESID 125 (S): -0.325 -0.309 -1.231 -1.526 -4.118 -0.046 RESID 126 (H): -1.524 0.165 -4.719 -3.846 -3.073 -0.081 RESID 127 (F): 0.569 -0.692 -3.178 0.428 -2.131 0.707 RESID 128 (N): -1.081 0.062 -1.947 -1.697 -1.656 0.108 RESID 129 (E): 1.856 -0.132 -1.199 -1.620 -2.295 -0.010 RESID 130 (W): 1.938 -0.265 -2.187 -2.023 -2.821 0.417 RESID 131 (A): 1.019 -0.410 -4.399 -2.781 -2.790 0.872 RESID 132 (D): -2.769 -0.085 -2.412 -0.921 0.455 -1.192 RESID 133 (G): 7.462 ----- -2.222 -2.896 ----- 0.572 RESID 134 (L): -3.051 0.435 -2.244 -3.724 -0.890 0.359 RESID 135 (N): -3.278 0.079 -3.972 -4.136 -4.981 0.196 RESID 136 (V): -0.117 -0.044 -1.166 -3.195 -3.403 -0.571 RESID 137 (I): 0.372 -0.204 -1.121 -1.141 -2.662 0.535 RESID 138 (G): -1.087 ----- ----- -2.472 ----- -0.858 RESID 139 (V): -3.280 0.565 -3.163 -3.504 -1.098 -0.442 RESID 140 (A): -4.222 -0.496 -4.162 -2.783 -0.841 0.354 RESID 141 (R): 0.157 -2.020 -2.231 -2.609 -3.921 -0.707 RESID 142 (D): 4.618 -0.470 -6.233 -2.301 -3.470 0.887 RESID 143 (D): 0.170 -0.509 -0.090 -4.914 -3.959 -0.286 RESID 144 (S): -2.210 -0.729 -1.416 0.306 -3.436 -0.653 RESID 145 (E): -2.186 0.113 -3.283 -3.348 -3.186 -0.273 RESID 146 (V): -2.429 -0.484 -2.536 -1.151 -2.359 -1.285 RESID 147 (D): -0.307 -0.153 -2.799 -3.931 -2.877 -0.227 RESID 148 (K): 0.978 -0.113 -0.872 -2.612 -2.130 -0.163 RESID 149 (W): -1.510 -0.280 -1.776 -1.705 -0.886 0.854 RESID 150 (S): -2.068 -0.465 -4.519 -1.645 -2.506 0.103 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 124 Average Difference: -0.206 +/- 3.804 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 123 Average Difference: 0.184 +/- 0.480 ppm DATA CS_STAT_INFO C RMS: 2.802 ppm Count: 98 Average Difference: 2.532 +/- 1.207 ppm DATA CS_STAT_INFO CA RMS: 2.826 ppm Count: 134 Average Difference: 2.344 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 3.131 ppm Count: 127 Average Difference: 2.744 +/- 1.514 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 124 Average Difference: 0.030 +/- 0.622 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.713 -0.297 RESID 2 (M): CA 52.847 52.847 55.946 -3.099 RESID 2 (M): CB 30.672 30.672 33.939 -3.267 RESID 3 (A): N 125.563 125.563 127.737 -2.174 RESID 3 (A): HA 4.372 4.372 4.472 -0.100 RESID 3 (A): C 174.728 174.728 175.732 -1.004 RESID 3 (A): CA 49.348 49.348 52.312 -2.964 RESID 3 (A): CB 16.935 16.935 20.064 -3.129 RESID 3 (A): H 8.342 8.342 8.332 0.010 RESID 4 (K): N 121.767 121.767 123.197 -1.430 RESID 4 (K): HA 4.230 4.230 4.381 -0.151 RESID 4 (K): C 174.577 174.577 175.586 -1.009 RESID 4 (K): CA 53.989 53.989 56.217 -2.228 RESID 4 (K): CB 31.555 31.555 32.757 -1.202 RESID 4 (K): H 8.500 8.500 8.563 -0.063 RESID 5 (K): N 129.654 129.654 124.834 4.820 RESID 5 (K): HA 4.526 4.526 4.707 -0.181 RESID 5 (K): C 174.731 174.731 176.590 -1.859 RESID 5 (K): CA 54.746 54.746 56.104 -1.358 RESID 5 (K): CB 29.894 29.894 33.830 -3.936 RESID 5 (K): H 10.035 10.035 8.245 1.790 RESID 6 (T): N 126.212 126.212 114.685 11.527 RESID 6 (T): HA 5.654 5.654 5.356 0.298 RESID 6 (T): C 169.897 169.897 172.901 -3.004 RESID 6 (T): CA 60.647 60.647 61.545 -0.898 RESID 6 (T): CB 68.152 68.152 72.341 -4.189 RESID 6 (T): H 8.557 8.557 8.408 0.149 RESID 7 (L): N 130.776 130.776 124.437 6.339 RESID 7 (L): HA 4.619 4.619 4.842 -0.223 RESID 7 (L): CA 50.096 50.096 53.297 -3.201 RESID 7 (L): CB 41.043 41.043 45.298 -4.255 RESID 7 (L): H 8.610 8.610 8.216 0.394 RESID 8 (I): N 127.175 127.175 123.897 3.278 RESID 8 (I): HA 4.856 4.856 4.873 -0.017 RESID 8 (I): CA 57.392 57.392 60.137 -2.745 RESID 8 (I): CB 36.864 36.864 40.853 -3.989 RESID 8 (I): H 9.263 9.263 8.143 1.120 RESID 9 (L): N 127.117 127.117 124.780 2.337 RESID 9 (L): HA 5.696 5.696 5.119 0.577 RESID 9 (L): CA 49.952 49.952 52.999 -3.047 RESID 9 (L): CB 43.827 43.827 46.356 -2.529 RESID 9 (L): H 9.262 9.262 8.235 1.027 RESID 10 (Y): N 113.544 113.544 115.123 -1.579 RESID 10 (Y): HA 5.531 5.531 5.422 0.109 RESID 10 (Y): CA 52.829 52.829 55.555 -2.726 RESID 10 (Y): CB 38.615 38.615 41.487 -2.872 RESID 10 (Y): H 7.425 7.425 7.929 -0.504 RESID 11 (Y): N 121.235 121.235 121.016 0.219 RESID 11 (Y): HA 4.810 4.810 5.118 -0.308 RESID 11 (Y): CA 53.889 53.889 57.661 -3.772 RESID 11 (Y): CB 40.467 40.467 40.081 0.386 RESID 11 (Y): H 7.781 7.781 8.176 -0.395 RESID 14 (S): CA 54.675 54.675 58.976 -4.301 RESID 14 (S): CB 61.621 61.621 62.423 -0.802 RESID 15 (G): N 110.420 110.420 110.259 0.161 RESID 15 (G): CA 43.727 43.727 46.070 -2.343 RESID 15 (G): H 7.757 7.757 7.890 -0.133 RESID 17 (T): HA 4.122 4.122 4.363 -0.241 RESID 17 (T): CA 64.748 64.748 62.846 1.902 RESID 17 (T): CB 64.532 64.532 69.051 -4.519 RESID 18 (K): HA 2.918 2.918 3.464 -0.546 RESID 18 (K): C 173.812 173.812 177.997 -4.185 RESID 18 (K): CA 57.003 57.003 59.463 -2.460 RESID 18 (K): CB 29.768 29.768 32.120 -2.352 RESID 19 (K): N 116.699 116.699 118.781 -2.082 RESID 19 (K): HA 3.948 3.948 3.948 0.000 RESID 19 (K): C 177.221 177.221 178.906 -1.685 RESID 19 (K): CA 56.421 56.421 59.414 -2.993 RESID 19 (K): CB 29.634 29.634 31.883 -2.249 RESID 19 (K): H 7.476 7.476 7.365 0.111 RESID 20 (M): N 118.946 118.946 117.937 1.009 RESID 20 (M): HA 4.474 4.474 4.247 0.227 RESID 20 (M): C 173.826 173.826 178.113 -4.287 RESID 20 (M): CA 52.285 52.285 57.516 -5.231 RESID 20 (M): CB 26.921 26.921 31.589 -4.668 RESID 20 (M): H 7.457 7.457 8.267 -0.810 RESID 21 (A): N 123.375 123.375 121.939 1.436 RESID 21 (A): HA 3.552 3.552 3.894 -0.342 RESID 21 (A): C 176.542 176.542 179.395 -2.853 RESID 21 (A): CA 52.651 52.651 55.548 -2.897 RESID 21 (A): CB 16.282 16.282 18.344 -2.062 RESID 21 (A): H 8.549 8.549 7.867 0.682 RESID 22 (E): N 116.906 116.906 118.229 -1.323 RESID 22 (E): HA 3.673 3.673 3.987 -0.314 RESID 22 (E): C 176.658 176.658 179.262 -2.604 RESID 22 (E): CA 56.605 56.605 59.410 -2.804 RESID 22 (E): CB 26.649 26.649 29.448 -2.799 RESID 22 (E): H 8.085 8.085 8.327 -0.242 RESID 23 (K): N 123.301 123.301 120.600 2.701 RESID 23 (K): HA 3.820 3.820 4.030 -0.210 RESID 23 (K): C 177.363 177.363 179.139 -1.776 RESID 23 (K): CA 56.971 56.971 59.217 -2.246 RESID 23 (K): CB 29.531 29.531 32.308 -2.777 RESID 23 (K): H 7.703 7.703 7.844 -0.141 RESID 24 (I): N 121.894 121.894 119.208 2.686 RESID 24 (I): HA 3.296 3.296 3.526 -0.230 RESID 24 (I): C 174.944 174.944 177.459 -2.515 RESID 24 (I): CA 63.233 63.233 64.676 -1.443 RESID 24 (I): CB 34.744 34.744 37.508 -2.764 RESID 24 (I): H 8.458 8.458 7.834 0.624 RESID 25 (N): N 118.580 118.580 117.894 0.686 RESID 25 (N): HA 4.234 4.234 4.246 -0.012 RESID 25 (N): C 173.567 173.567 177.405 -3.838 RESID 25 (N): CA 52.324 52.324 56.594 -4.270 RESID 25 (N): CB 38.183 38.183 38.608 -0.425 RESID 25 (N): H 8.273 8.273 8.128 0.145 RESID 26 (S): N 112.132 112.132 114.873 -2.741 RESID 26 (S): HA 4.148 4.148 4.279 -0.131 RESID 26 (S): C 172.083 172.083 175.343 -3.260 RESID 26 (S): CA 57.865 57.865 61.028 -3.163 RESID 26 (S): CB 60.816 60.816 62.930 -2.114 RESID 26 (S): H 7.444 7.444 7.914 -0.470 RESID 27 (E): N 120.080 120.080 118.333 1.747 RESID 27 (E): HA 4.100 4.100 4.292 -0.192 RESID 27 (E): C 173.647 173.647 176.351 -2.704 RESID 27 (E): CA 54.202 54.202 56.470 -2.268 RESID 27 (E): CB 26.884 26.884 30.164 -3.280 RESID 27 (E): H 7.453 7.453 7.523 -0.070 RESID 28 (I): N 118.759 118.759 120.693 -1.934 RESID 28 (I): HA 4.204 4.204 4.250 -0.046 RESID 28 (I): C 172.474 172.474 174.686 -2.212 RESID 28 (I): CA 57.747 57.747 60.185 -2.438 RESID 28 (I): CB 35.798 35.798 40.520 -4.722 RESID 28 (I): H 7.258 7.258 7.390 -0.132 RESID 29 (K): N 130.618 130.618 126.936 3.682 RESID 29 (K): HA 4.005 4.005 4.214 -0.209 RESID 29 (K): C 174.375 174.375 177.178 -2.803 RESID 29 (K): CA 55.659 55.659 57.471 -1.812 RESID 29 (K): CB 29.560 29.560 32.814 -3.254 RESID 29 (K): H 8.588 8.588 8.613 -0.025 RESID 30 (D): N 119.366 119.366 119.220 0.146 RESID 30 (D): HA 4.402 4.402 4.411 -0.009 RESID 30 (D): C 172.580 172.580 175.783 -3.203 RESID 30 (D): CA 53.624 53.624 55.436 -1.812 RESID 30 (D): CB 36.828 36.828 40.432 -3.604 RESID 30 (D): H 8.940 8.940 8.810 0.130 RESID 31 (S): N 114.035 114.035 113.371 0.664 RESID 31 (S): HA 4.781 4.781 4.501 0.280 RESID 31 (S): C 171.136 171.136 174.546 -3.410 RESID 31 (S): CA 55.638 55.638 58.707 -3.069 RESID 31 (S): CB 62.388 62.388 64.420 -2.032 RESID 31 (S): H 8.030 8.030 7.664 0.366 RESID 32 (E): N 121.406 121.406 118.631 2.775 RESID 32 (E): HA 4.735 4.735 4.620 0.115 RESID 32 (E): C 171.205 171.205 174.583 -3.378 RESID 32 (E): CA 52.069 52.069 55.580 -3.511 RESID 32 (E): CB 30.890 30.890 33.891 -3.001 RESID 32 (E): H 8.188 8.188 8.223 -0.035 RESID 33 (L): N 126.143 126.143 117.910 8.233 RESID 33 (L): HA 5.285 5.285 5.215 0.070 RESID 33 (L): C 173.401 173.401 175.733 -2.332 RESID 33 (L): CA 51.334 51.334 53.486 -2.152 RESID 33 (L): CB 43.623 43.623 44.554 -0.931 RESID 33 (L): H 8.627 8.627 8.408 0.219 RESID 34 (K): N 127.122 127.122 123.455 3.667 RESID 34 (K): HA 4.599 4.599 4.720 -0.121 RESID 34 (K): C 169.644 169.644 174.722 -5.078 RESID 34 (K): CA 52.353 52.353 54.412 -2.059 RESID 34 (K): CB 34.172 34.172 37.149 -2.977 RESID 34 (K): H 9.399 9.399 8.661 0.738 RESID 35 (E): N 122.766 122.766 119.040 3.726 RESID 35 (E): HA 3.358 3.358 3.983 -0.625 RESID 35 (E): C 172.875 172.875 174.899 -2.024 RESID 35 (E): CA 52.640 52.640 54.495 -1.855 RESID 35 (E): CB 29.268 29.268 32.231 -2.963 RESID 35 (E): H 8.166 8.166 8.191 -0.025 RESID 36 (V): N 126.674 126.674 118.291 8.383 RESID 36 (V): HA 3.861 3.861 4.950 -1.089 RESID 36 (V): C 171.451 171.451 175.581 -4.130 RESID 36 (V): CA 59.537 59.537 60.626 -1.089 RESID 36 (V): CB 29.689 29.689 35.087 -5.398 RESID 36 (V): H 8.632 8.632 8.207 0.425 RESID 37 (K): N 126.181 126.181 122.576 3.605 RESID 37 (K): HA 4.939 4.939 5.060 -0.121 RESID 37 (K): CA 52.179 52.179 53.714 -1.535 RESID 37 (K): CB 32.898 32.898 36.438 -3.540 RESID 37 (K): H 7.867 7.867 9.204 -1.337 RESID 38 (V): N 113.540 113.540 116.390 -2.850 RESID 38 (V): HA 4.686 4.686 4.672 0.014 RESID 38 (V): C 173.633 173.633 175.245 -1.612 RESID 38 (V): CA 57.284 57.284 59.681 -2.397 RESID 38 (V): CB 31.964 31.964 33.873 -1.909 RESID 38 (V): H 8.389 8.389 8.322 0.067 RESID 39 (S): N 118.860 118.860 119.902 -1.042 RESID 39 (S): HA 4.194 4.194 4.371 -0.177 RESID 39 (S): C 173.059 173.059 174.818 -1.759 RESID 39 (S): CA 56.227 56.227 59.119 -2.892 RESID 39 (S): CB 60.771 60.771 63.880 -3.109 RESID 39 (S): H 8.668 8.668 8.352 0.316 RESID 40 (E): N 125.769 125.769 120.201 5.568 RESID 40 (E): HA 4.157 4.157 4.244 -0.087 RESID 40 (E): C 174.484 174.484 176.661 -2.177 RESID 40 (E): CA 55.550 55.550 57.470 -1.920 RESID 40 (E): CB 27.054 27.054 30.121 -3.067 RESID 40 (E): H 8.878 8.878 8.504 0.374 RESID 41 (G): N 112.165 112.165 108.026 4.139 RESID 41 (G): CA 42.707 42.707 44.658 -1.951 RESID 41 (G): H 8.743 8.743 8.553 0.190 RESID 44 (D): N 122.324 122.324 120.783 1.541 RESID 44 (D): CB 42.156 42.156 40.340 1.817 RESID 44 (D): H 7.918 7.918 8.535 -0.617 RESID 45 (A): HA 4.062 4.062 4.489 -0.427 RESID 45 (A): CA 51.410 51.410 51.551 -0.141 RESID 45 (A): CB 16.376 16.376 22.242 -5.866 RESID 47 (M): CA 54.118 54.118 58.391 -4.273 RESID 47 (M): CB 27.527 27.527 31.154 -3.627 RESID 48 (Y): N 120.075 120.075 119.733 0.342 RESID 48 (Y): HA 4.154 4.154 4.354 -0.201 RESID 48 (Y): C 172.217 172.217 176.258 -4.041 RESID 48 (Y): CA 57.377 57.377 59.161 -1.784 RESID 48 (Y): CB 34.496 34.496 37.104 -2.608 RESID 48 (Y): H 7.810 7.810 7.954 -0.144 RESID 49 (K): N 118.369 118.369 123.085 -4.716 RESID 49 (K): H 8.116 8.116 8.494 -0.378 RESID 50 (T): N 116.979 116.979 112.465 4.514 RESID 50 (T): CB 66.373 66.373 70.305 -3.932 RESID 50 (T): H 7.741 7.741 8.429 -0.688 RESID 51 (S): N 116.155 116.155 118.262 -2.107 RESID 51 (S): HA 3.771 3.771 4.614 -0.843 RESID 51 (S): C 170.563 170.563 174.164 -3.601 RESID 51 (S): CA 54.840 54.840 59.278 -4.438 RESID 51 (S): CB 60.318 60.318 63.955 -3.636 RESID 51 (S): H 7.853 7.853 8.315 -0.462 RESID 54 (A): N 123.234 123.234 121.617 1.617 RESID 54 (A): HA 4.248 4.248 4.726 -0.478 RESID 54 (A): CA 51.268 51.268 50.729 0.539 RESID 54 (A): CB 16.434 16.434 21.967 -5.533 RESID 54 (A): H 8.207 8.207 7.947 0.260 RESID 55 (L): N 118.603 118.603 117.282 1.321 RESID 55 (L): HA 3.940 3.940 3.987 -0.047 RESID 55 (L): CA 54.711 54.711 55.807 -1.096 RESID 55 (L): CB 38.913 38.913 40.369 -1.456 RESID 55 (L): H 7.960 7.960 8.997 -1.037 RESID 58 (I): HA 3.676 3.676 4.109 -0.433 RESID 58 (I): CA 61.494 61.494 60.665 0.829 RESID 58 (I): CB 36.054 36.054 39.039 -2.985 RESID 59 (Q): N 117.579 117.579 120.352 -2.773 RESID 59 (Q): HA 4.133 4.133 4.306 -0.173 RESID 59 (Q): CA 54.009 54.009 56.262 -2.253 RESID 59 (Q): CB 26.651 26.651 28.661 -2.010 RESID 59 (Q): H 8.268 8.268 8.387 -0.119 RESID 60 (G): N 107.308 107.308 114.690 -7.382 RESID 60 (G): CA 42.979 42.979 45.560 -2.582 RESID 60 (G): H 7.780 7.780 8.961 -1.181 RESID 61 (N): N 117.747 117.747 120.574 -2.827 RESID 61 (N): HA 4.534 4.534 4.481 0.053 RESID 61 (N): CA 51.235 51.235 53.580 -2.345 RESID 61 (N): CB 36.424 36.424 38.383 -1.960 RESID 61 (N): H 8.108 8.108 8.039 0.069 RESID 64 (F): N 120.102 120.102 120.603 -0.501 RESID 64 (F): HA 4.379 4.379 4.672 -0.293 RESID 64 (F): CA 51.748 51.748 54.180 -2.432 RESID 64 (F): CB 35.275 35.275 38.914 -3.639 RESID 64 (F): H 8.300 8.300 7.889 0.411 RESID 65 (P): HA 4.335 4.335 4.438 -0.103 RESID 65 (P): C 173.870 173.870 176.332 -2.462 RESID 65 (P): CA 60.017 60.017 62.748 -2.731 RESID 65 (P): CB 29.635 29.635 32.367 -2.732 RESID 66 (E): N 121.258 121.258 121.471 -0.213 RESID 66 (E): HA 4.234 4.234 4.216 0.018 RESID 66 (E): C 173.981 173.981 177.245 -3.264 RESID 66 (E): CA 53.787 53.787 56.721 -2.933 RESID 66 (E): CB 27.775 27.775 30.460 -2.685 RESID 66 (E): H 8.316 8.316 8.315 0.001 RESID 67 (I): N 114.290 114.290 116.320 -2.030 RESID 67 (I): HA 5.129 5.129 4.499 0.630 RESID 67 (I): C 172.700 172.700 175.765 -3.065 RESID 67 (I): CA 56.439 56.439 60.218 -3.779 RESID 67 (I): CB 39.159 39.159 39.974 -0.815 RESID 67 (I): H 8.366 8.366 8.023 0.343 RESID 68 (Q): N 121.422 121.422 118.516 2.906 RESID 68 (Q): HA 4.501 4.501 4.767 -0.266 RESID 68 (Q): C 171.675 171.675 174.143 -2.468 RESID 68 (Q): CA 52.273 52.273 54.115 -1.843 RESID 68 (Q): CB 27.143 27.143 33.005 -5.862 RESID 68 (Q): H 8.737 8.737 8.489 0.248 RESID 69 (L): N 125.311 125.311 117.349 7.962 RESID 69 (L): HA 4.506 4.506 4.963 -0.457 RESID 69 (L): C 172.634 172.634 175.223 -2.589 RESID 69 (L): CA 51.759 51.759 53.737 -1.978 RESID 69 (L): CB 42.404 42.404 43.898 -1.494 RESID 69 (L): H 8.051 8.051 8.311 -0.260 RESID 70 (D): N 122.763 122.763 119.312 3.451 RESID 70 (D): HA 4.423 4.423 4.636 -0.213 RESID 70 (D): CA 51.610 51.610 54.378 -2.768 RESID 70 (D): CB 38.717 38.717 42.687 -3.970 RESID 70 (D): H 8.313 8.313 8.614 -0.301 RESID 71 (N): N 117.413 117.413 118.431 -1.018 RESID 71 (N): HA 4.337 4.337 4.673 -0.336 RESID 71 (N): C 171.770 171.770 174.358 -2.588 RESID 71 (N): CA 51.491 51.491 53.364 -1.873 RESID 71 (N): CB 35.326 35.326 37.768 -2.442 RESID 71 (N): H 8.407 8.407 8.515 -0.108 RESID 72 (I): N 123.752 123.752 124.422 -0.670 RESID 72 (I): HA 3.940 3.940 4.208 -0.268 RESID 72 (I): C 171.621 171.621 174.788 -3.167 RESID 72 (I): CA 57.332 57.332 60.634 -3.302 RESID 72 (I): CB 38.489 38.489 39.186 -0.697 RESID 72 (I): H 7.639 7.639 7.591 0.048 RESID 73 (D): N 125.252 125.252 125.927 -0.675 RESID 73 (D): HA 4.625 4.625 4.551 0.074 RESID 73 (D): C 174.034 174.034 175.680 -1.646 RESID 73 (D): CA 49.203 49.203 53.198 -3.995 RESID 73 (D): CB 37.024 37.024 41.998 -4.974 RESID 73 (D): H 8.394 8.394 8.398 -0.004 RESID 74 (Y): N 123.108 123.108 124.051 -0.943 RESID 74 (Y): HA 3.878 3.878 4.520 -0.642 RESID 74 (Y): C 173.637 173.637 177.852 -4.215 RESID 74 (Y): CA 59.474 59.474 60.623 -1.149 RESID 74 (Y): CB 34.722 34.722 38.400 -3.678 RESID 74 (Y): H 7.392 7.392 8.405 -1.013 RESID 75 (N): N 109.422 109.422 118.802 -9.380 RESID 75 (N): HA 4.926 4.926 4.620 0.306 RESID 75 (N): C 172.574 172.574 176.750 -4.176 RESID 75 (N): CA 52.761 52.761 55.991 -3.230 RESID 75 (N): CB 35.617 35.617 38.479 -2.862 RESID 75 (N): H 8.058 8.058 8.794 -0.736 RESID 76 (N): N 117.422 117.422 116.966 0.456 RESID 76 (N): HA 4.455 4.455 4.497 -0.042 RESID 76 (N): C 171.132 171.132 174.688 -3.556 RESID 76 (N): CA 51.167 51.167 53.922 -2.755 RESID 76 (N): CB 35.728 35.728 38.383 -2.655 RESID 76 (N): H 7.768 7.768 8.420 -0.652 RESID 77 (Y): N 116.873 116.873 117.479 -0.606 RESID 77 (Y): HA 4.363 4.363 4.561 -0.198 RESID 77 (Y): C 172.175 172.175 175.509 -3.334 RESID 77 (Y): CA 55.364 55.364 58.584 -3.220 RESID 77 (Y): CB 37.165 37.165 40.343 -3.178 RESID 77 (Y): H 7.825 7.825 7.793 0.032 RESID 78 (D): N 121.271 121.271 119.143 2.128 RESID 78 (D): HA 4.805 4.805 4.896 -0.091 RESID 78 (D): C 172.641 172.641 175.189 -2.548 RESID 78 (D): CA 53.255 53.255 55.017 -1.762 RESID 78 (D): CB 41.075 41.075 44.225 -3.150 RESID 78 (D): H 9.058 9.058 8.521 0.537 RESID 79 (L): N 122.985 122.985 119.452 3.533 RESID 79 (L): HA 5.114 5.114 4.919 0.195 RESID 79 (L): C 170.721 170.721 174.438 -3.717 RESID 79 (L): CA 51.316 51.316 54.362 -3.046 RESID 79 (L): CB 42.342 42.342 45.462 -3.120 RESID 79 (L): H 7.893 7.893 7.905 -0.012 RESID 80 (I): N 126.364 126.364 123.901 2.463 RESID 80 (I): HA 5.089 5.089 4.920 0.169 RESID 80 (I): C 171.580 171.580 173.792 -2.212 RESID 80 (I): CA 57.417 57.417 59.965 -2.548 RESID 80 (I): CB 38.136 38.136 42.232 -4.096 RESID 80 (I): H 8.717 8.717 9.092 -0.375 RESID 81 (L): N 126.199 126.199 125.500 0.699 RESID 81 (L): HA 5.135 5.135 5.252 -0.117 RESID 81 (L): C 172.979 172.979 175.890 -2.911 RESID 81 (L): CA 49.633 49.633 53.050 -3.417 RESID 81 (L): CB 42.159 42.159 45.281 -3.122 RESID 81 (L): H 9.230 9.230 8.746 0.484 RESID 82 (I): N 120.505 120.505 118.555 1.950 RESID 82 (I): HA 4.916 4.916 5.056 -0.140 RESID 82 (I): C 173.011 173.011 174.788 -1.777 RESID 82 (I): CA 56.828 56.828 59.964 -3.136 RESID 82 (I): CB 38.068 38.068 42.322 -4.254 RESID 82 (I): H 8.796 8.796 8.244 0.552 RESID 83 (G): N 120.857 120.857 110.525 10.332 RESID 83 (G): CA 40.803 40.803 44.183 -3.380 RESID 83 (G): H 9.525 9.525 8.220 1.305 RESID 84 (S): N 116.007 116.007 113.143 2.864 RESID 84 (S): HA 5.476 5.476 5.095 0.381 RESID 84 (S): CA 51.937 51.937 56.512 -4.575 RESID 84 (S): CB 64.533 64.533 64.498 0.035 RESID 84 (S): H 7.617 7.617 7.773 -0.156 RESID 85 (P): HA 5.201 5.201 4.581 0.620 RESID 85 (P): C 173.574 173.574 175.702 -2.128 RESID 85 (P): CA 59.488 59.488 62.409 -2.921 RESID 85 (P): CB 31.140 31.140 32.943 -1.803 RESID 86 (V): N 117.603 117.603 118.870 -1.267 RESID 86 (V): HA 4.373 4.373 4.335 0.038 RESID 86 (V): C 172.777 172.777 174.184 -1.407 RESID 86 (V): CA 59.603 59.603 61.641 -2.038 RESID 86 (V): CB 29.573 29.573 34.508 -4.935 RESID 86 (V): H 8.194 8.194 7.425 0.769 RESID 87 (W): N 131.187 131.187 126.797 4.390 RESID 87 (W): HA 5.198 5.198 4.983 0.215 RESID 87 (W): C 173.295 173.295 174.298 -1.003 RESID 87 (W): CA 50.784 50.784 57.766 -6.982 RESID 87 (W): CB 27.746 27.746 31.963 -4.217 RESID 87 (W): H 9.637 9.637 8.630 1.007 RESID 88 (S): N 119.829 119.829 115.022 4.807 RESID 88 (S): HA 3.986 3.986 4.787 -0.801 RESID 88 (S): C 172.375 172.375 174.910 -2.535 RESID 88 (S): CA 55.932 55.932 57.368 -1.436 RESID 88 (S): CB 59.178 59.178 62.802 -3.624 RESID 88 (S): H 9.272 9.272 7.743 1.529 RESID 89 (G): N 101.498 101.498 111.248 -9.750 RESID 89 (G): CA 42.671 42.671 46.144 -3.473 RESID 89 (G): H 7.463 7.463 8.756 -1.293 RESID 90 (Y): N 121.064 121.064 116.529 4.535 RESID 90 (Y): HA 4.216 4.216 5.100 -0.884 RESID 90 (Y): CA 54.090 54.090 53.514 0.577 RESID 90 (Y): CB 37.195 37.195 37.429 -0.234 RESID 90 (Y): H 8.064 8.064 7.647 0.417 RESID 91 (P): HA 4.932 4.932 4.432 0.500 RESID 91 (P): C 171.019 171.019 175.730 -4.711 RESID 91 (P): CA 58.994 58.994 63.720 -4.726 RESID 91 (P): CB 26.493 26.493 32.326 -5.833 RESID 92 (A): N 119.893 119.893 121.281 -1.388 RESID 92 (A): HA 3.451 3.451 4.915 -1.464 RESID 92 (A): C 176.477 176.477 175.461 1.016 RESID 92 (A): CA 49.567 49.567 51.480 -1.913 RESID 92 (A): CB 15.801 15.801 21.682 -5.881 RESID 92 (A): H 7.278 7.278 7.888 -0.610 RESID 93 (T): N 112.992 112.992 108.419 4.573 RESID 93 (T): HA 4.462 4.462 4.508 -0.046 RESID 93 (T): CA 66.871 66.871 59.708 7.163 RESID 93 (T): CB 64.362 64.362 67.753 -3.391 RESID 93 (T): H 6.861 6.861 8.198 -1.337 RESID 94 (P): HA 3.866 3.866 4.351 -0.485 RESID 94 (P): CA 63.021 63.021 62.986 0.035 RESID 94 (P): CB 29.279 29.279 31.846 -2.567 RESID 95 (I): N 111.298 111.298 119.098 -7.800 RESID 95 (I): HA 3.623 3.623 4.391 -0.768 RESID 95 (I): C 174.264 174.264 175.294 -1.030 RESID 95 (I): CA 57.448 57.448 59.596 -2.148 RESID 95 (I): CB 31.929 31.929 36.964 -5.035 RESID 95 (I): H 7.974 7.974 7.617 0.357 RESID 96 (K): N 123.045 123.045 122.782 0.263 RESID 96 (K): HA 3.112 3.112 4.606 -1.494 RESID 96 (K): C 174.590 174.590 177.645 -3.055 RESID 96 (K): CA 57.145 57.145 57.228 -0.083 RESID 96 (K): CB 28.845 28.845 33.976 -5.131 RESID 96 (K): H 6.958 6.958 8.134 -1.176 RESID 97 (T): N 113.412 113.412 116.966 -3.554 RESID 97 (T): HA 3.461 3.461 4.062 -0.601 RESID 97 (T): C 173.247 173.247 176.152 -2.905 RESID 97 (T): CA 62.809 62.809 65.901 -3.092 RESID 97 (T): CB 65.654 65.654 68.810 -3.156 RESID 97 (T): H 6.366 6.366 8.276 -1.910 RESID 98 (L): N 121.201 121.201 121.954 -0.753 RESID 98 (L): HA 3.634 3.634 4.120 -0.486 RESID 98 (L): C 174.590 174.590 178.103 -3.513 RESID 98 (L): CA 55.621 55.621 57.556 -1.935 RESID 98 (L): CB 39.895 39.895 41.004 -1.109 RESID 98 (L): H 7.554 7.554 8.017 -0.463 RESID 99 (L): N 118.677 118.677 118.149 0.528 RESID 99 (L): HA 3.702 3.702 3.932 -0.230 RESID 99 (L): C 177.457 177.457 178.687 -1.230 RESID 99 (L): CA 55.179 55.179 57.120 -1.941 RESID 99 (L): CB 38.988 38.988 40.603 -1.615 RESID 99 (L): H 8.160 8.160 7.561 0.599 RESID 100 (D): N 118.914 118.914 116.503 2.411 RESID 100 (D): HA 4.229 4.229 4.384 -0.155 RESID 100 (D): C 176.585 176.585 179.014 -2.429 RESID 100 (D): CA 54.516 54.516 56.732 -2.216 RESID 100 (D): CB 37.579 37.579 41.291 -3.712 RESID 100 (D): H 7.872 7.872 7.625 0.247 RESID 101 (Q): N 118.135 118.135 118.420 -0.285 RESID 101 (Q): HA 4.160 4.160 4.189 -0.029 RESID 101 (Q): C 174.601 174.601 178.000 -3.399 RESID 101 (Q): CA 54.960 54.960 58.029 -3.069 RESID 101 (Q): CB 25.550 25.550 28.973 -3.423 RESID 101 (Q): H 7.673 7.673 7.649 0.024 RESID 102 (M): N 118.420 118.420 116.185 2.235 RESID 102 (M): HA 3.826 3.826 4.440 -0.614 RESID 102 (M): C 172.780 172.780 177.085 -4.305 RESID 102 (M): CA 53.428 53.428 56.183 -2.755 RESID 102 (M): CB 31.221 31.221 31.540 -0.319 RESID 102 (M): H 7.462 7.462 7.540 -0.078 RESID 103 (K): N 116.066 116.066 119.861 -3.795 RESID 103 (K): HA 3.920 3.920 4.172 -0.252 RESID 103 (K): C 173.922 173.922 176.553 -2.631 RESID 103 (K): CA 56.282 56.282 57.947 -1.665 RESID 103 (K): CB 29.491 29.491 31.128 -1.637 RESID 103 (K): H 6.875 6.875 7.702 -0.827 RESID 104 (N): N 114.987 114.987 112.676 2.311 RESID 104 (N): HA 4.741 4.741 4.760 -0.019 RESID 104 (N): C 172.587 172.587 174.851 -2.264 RESID 104 (N): CA 50.469 50.469 52.565 -2.096 RESID 104 (N): CB 35.822 35.822 39.177 -3.355 RESID 104 (N): H 8.517 8.517 7.396 1.121 RESID 105 (Y): N 122.755 122.755 123.342 -0.587 RESID 105 (Y): HA 4.575 4.575 4.416 0.159 RESID 105 (Y): C 174.260 174.260 175.295 -1.035 RESID 105 (Y): CA 55.493 55.493 60.375 -4.882 RESID 105 (Y): CB 36.064 36.064 39.073 -3.009 RESID 105 (Y): H 8.287 8.287 7.970 0.317 RESID 106 (R): N 128.905 128.905 125.669 3.236 RESID 106 (R): HA 4.273 4.273 4.305 -0.032 RESID 106 (R): CA 53.021 53.021 55.552 -2.531 RESID 106 (R): CB 28.130 28.130 31.596 -3.466 RESID 106 (R): H 8.841 8.841 8.460 0.381 RESID 107 (G): CA 42.497 42.497 43.679 -1.183 RESID 108 (E): N 116.989 116.989 120.248 -3.259 RESID 108 (E): HA 4.631 4.631 4.800 -0.169 RESID 108 (E): CA 53.676 53.676 54.744 -1.068 RESID 108 (E): CB 30.402 30.402 32.913 -2.511 RESID 108 (E): H 7.536 7.536 8.314 -0.778 RESID 109 (V): N 123.416 123.416 121.998 1.418 RESID 109 (V): HA 5.321 5.321 4.859 0.462 RESID 109 (V): CA 57.443 57.443 60.978 -3.535 RESID 109 (V): CB 32.661 32.661 34.312 -1.651 RESID 109 (V): H 8.955 8.955 8.695 0.260 RESID 110 (A): N 127.975 127.975 128.300 -0.325 RESID 110 (A): HA 4.677 4.677 4.997 -0.320 RESID 110 (A): CA 47.441 47.441 50.027 -2.586 RESID 110 (A): CB 18.416 18.416 22.292 -3.876 RESID 110 (A): H 8.860 8.860 8.603 0.257 RESID 111 (S): N 110.482 110.482 113.976 -3.494 RESID 111 (S): HA 5.502 5.502 5.527 -0.025 RESID 111 (S): CA 51.630 51.630 56.888 -5.258 RESID 111 (S): CB 62.267 62.267 65.528 -3.262 RESID 111 (S): H 7.484 7.484 7.876 -0.392 RESID 112 (F): N 125.082 125.082 121.716 3.366 RESID 112 (F): HA 6.448 6.448 5.884 0.564 RESID 112 (F): CA 50.434 50.434 54.843 -4.409 RESID 112 (F): CB 40.500 40.500 41.731 -1.232 RESID 112 (F): H 8.025 8.025 8.542 -0.517 RESID 113 (F): N 115.872 115.872 115.166 0.706 RESID 113 (F): HA 5.924 5.924 5.125 0.799 RESID 113 (F): C 173.293 173.293 175.058 -1.765 RESID 113 (F): CA 50.468 50.468 55.569 -5.101 RESID 113 (F): CB 38.393 38.393 41.804 -3.411 RESID 113 (F): H 7.391 7.391 7.419 -0.028 RESID 114 (T): N 108.721 108.721 110.215 -1.494 RESID 114 (T): HA 4.933 4.933 4.591 0.342 RESID 114 (T): C 171.891 171.891 174.343 -2.452 RESID 114 (T): CA 56.815 56.815 61.498 -4.684 RESID 114 (T): CB 67.899 67.899 70.010 -2.111 RESID 114 (T): H 7.951 7.951 8.528 -0.577 RESID 115 (S): N 115.159 115.159 118.228 -3.069 RESID 115 (S): HA 4.608 4.608 4.695 -0.087 RESID 115 (S): C 171.403 171.403 173.050 -1.647 RESID 115 (S): CA 55.570 55.570 58.184 -2.614 RESID 115 (S): CB 61.418 61.418 65.026 -3.608 RESID 115 (S): H 8.229 8.229 8.119 0.110 RESID 116 (A): N 127.211 127.211 126.742 0.469 RESID 116 (A): HA 4.456 4.456 4.709 -0.253 RESID 116 (A): C 175.758 175.758 178.027 -2.269 RESID 116 (A): CA 49.816 49.816 52.367 -2.551 RESID 116 (A): CB 16.831 16.831 19.730 -2.899 RESID 116 (A): H 8.813 8.813 8.493 0.320 RESID 117 (G): N 108.099 108.099 107.722 0.377 RESID 117 (G): C 171.805 171.805 175.836 -4.031 RESID 117 (G): CA 42.869 42.869 47.021 -4.152 RESID 117 (G): H 8.685 8.685 8.880 -0.195 RESID 118 (T): N 111.284 111.284 109.635 1.649 RESID 118 (T): HA 4.343 4.343 4.362 -0.019 RESID 118 (T): C 171.769 171.769 174.081 -2.312 RESID 118 (T): CA 58.933 58.933 62.429 -3.496 RESID 118 (T): CB 67.304 67.304 70.254 -2.950 RESID 118 (T): H 7.998 7.998 8.140 -0.142 RESID 119 (N): N 120.253 120.253 119.520 0.733 RESID 119 (N): HA 4.703 4.703 4.961 -0.258 RESID 119 (N): C 172.353 172.353 174.200 -1.847 RESID 119 (N): CA 50.228 50.228 53.506 -3.278 RESID 119 (N): CB 35.376 35.376 39.760 -4.384 RESID 119 (N): H 8.381 8.381 8.325 0.056 RESID 120 (H): HA 4.086 4.086 4.474 -0.388 RESID 120 (H): C 173.395 173.395 175.912 -2.517 RESID 120 (H): CA 55.139 55.139 56.724 -1.585 RESID 120 (H): CB 28.422 28.422 31.311 -2.889 RESID 121 (K): N 119.527 119.527 122.078 -2.551 RESID 121 (K): HA 3.780 3.780 3.677 0.103 RESID 121 (K): C 176.053 176.053 177.373 -1.320 RESID 121 (K): CA 56.963 56.963 58.252 -1.289 RESID 121 (K): CB 29.660 29.660 31.684 -2.024 RESID 121 (K): H 8.106 8.106 8.492 -0.386 RESID 122 (A): N 121.585 121.585 122.162 -0.577 RESID 122 (A): HA 3.721 3.721 3.838 -0.117 RESID 122 (A): C 175.128 175.128 178.831 -3.703 RESID 122 (A): CA 51.591 51.591 54.069 -2.478 RESID 122 (A): CB 15.704 15.704 17.848 -2.144 RESID 122 (A): H 7.702 7.702 7.706 -0.004 RESID 123 (Y): N 118.803 118.803 120.233 -1.430 RESID 123 (Y): HA 3.366 3.366 3.921 -0.555 RESID 123 (Y): CA 60.091 60.091 61.288 -1.197 RESID 123 (Y): CB 35.102 35.102 38.287 -3.185 RESID 123 (Y): H 7.366 7.366 7.782 -0.416 RESID 124 (V): N 117.530 117.530 117.067 0.463 RESID 124 (V): HA 3.199 3.199 3.632 -0.433 RESID 124 (V): C 175.375 175.375 178.156 -2.781 RESID 124 (V): CA 64.583 64.583 66.460 -1.877 RESID 124 (V): CB 29.203 29.203 30.573 -1.371 RESID 124 (V): H 7.757 7.757 7.567 0.190 RESID 125 (S): N 114.023 114.023 115.305 -1.282 RESID 125 (S): HA 4.035 4.035 3.989 0.046 RESID 125 (S): C 174.636 174.636 176.333 -1.697 RESID 125 (S): CA 58.885 58.885 61.077 -2.192 RESID 125 (S): CB 59.666 59.666 62.964 -3.298 RESID 125 (S): H 7.622 7.622 7.568 0.054 RESID 126 (H): N 119.457 119.457 120.243 -0.786 RESID 126 (H): HA 4.196 4.196 3.836 0.360 RESID 126 (H): C 172.942 172.942 177.544 -4.602 RESID 126 (H): CA 54.918 54.918 58.062 -3.144 RESID 126 (H): CB 26.079 26.079 28.843 -2.764 RESID 126 (H): H 8.067 8.067 7.388 0.679 RESID 127 (F): N 120.628 120.628 119.312 1.316 RESID 127 (F): HA 3.199 3.199 4.095 -0.896 RESID 127 (F): C 173.515 173.515 176.981 -3.466 RESID 127 (F): CA 60.681 60.681 59.648 1.033 RESID 127 (F): CB 36.367 36.367 38.591 -2.224 RESID 127 (F): H 9.083 9.083 8.631 0.452 RESID 128 (N): N 114.858 114.858 117.004 -2.146 RESID 128 (N): HA 4.078 4.078 4.115 -0.037 RESID 128 (N): C 175.338 175.338 177.971 -2.633 RESID 128 (N): CA 54.250 54.250 56.037 -1.787 RESID 128 (N): CB 36.021 36.021 37.934 -1.913 RESID 128 (N): H 7.858 7.858 7.608 0.250 RESID 129 (E): N 119.811 119.811 120.350 -0.539 RESID 129 (E): HA 4.041 4.041 4.185 -0.144 RESID 129 (E): C 176.941 176.941 179.414 -2.473 RESID 129 (E): CA 56.632 56.632 58.857 -2.225 RESID 129 (E): CB 26.938 26.938 29.378 -2.440 RESID 129 (E): H 7.569 7.569 8.091 -0.522 RESID 130 (W): N 120.585 120.585 120.428 0.157 RESID 130 (W): HA 4.472 4.472 4.608 -0.136 RESID 130 (W): C 174.262 174.262 177.367 -3.105 RESID 130 (W): CA 54.673 54.673 58.192 -3.519 RESID 130 (W): CB 26.956 26.956 28.636 -1.679 RESID 130 (W): H 7.964 7.964 8.120 -0.156 RESID 131 (A): N 120.522 120.522 117.613 2.909 RESID 131 (A): HA 3.947 3.947 4.418 -0.471 RESID 131 (A): C 172.489 172.489 175.954 -3.465 RESID 131 (A): CA 48.580 48.580 51.117 -2.537 RESID 131 (A): CB 16.539 16.539 19.473 -2.934 RESID 131 (A): H 8.114 8.114 7.374 0.740 RESID 132 (D): N 117.666 117.666 120.488 -2.822 RESID 132 (D): HA 4.206 4.206 4.412 -0.206 RESID 132 (D): C 173.779 173.779 176.911 -3.132 RESID 132 (D): CA 54.313 54.313 55.650 -1.337 RESID 132 (D): CB 39.456 39.456 40.911 -1.455 RESID 132 (D): H 6.768 6.768 7.368 -0.600 RESID 133 (G): N 114.922 114.922 112.891 2.031 RESID 133 (G): C 172.101 172.101 174.212 -2.111 RESID 133 (G): CA 42.509 42.509 44.723 -2.214 RESID 133 (G): H 8.645 8.645 8.501 0.144 RESID 134 (L): N 120.101 120.101 121.532 -1.431 RESID 134 (L): HA 4.462 4.462 4.250 0.212 RESID 134 (L): C 174.098 174.098 176.316 -2.218 RESID 134 (L): CA 51.084 51.084 54.572 -3.488 RESID 134 (L): CB 40.509 40.509 42.463 -1.954 RESID 134 (L): H 8.049 8.049 7.573 0.476 RESID 135 (N): N 119.258 119.258 119.153 0.105 RESID 135 (N): HA 4.639 4.639 4.651 -0.012 RESID 135 (N): C 170.564 170.564 174.095 -3.531 RESID 135 (N): CA 49.253 49.253 53.599 -4.346 RESID 135 (N): CB 33.618 33.618 39.424 -5.806 RESID 135 (N): H 8.567 8.567 8.545 0.022 RESID 136 (V): N 125.460 125.460 118.890 6.570 RESID 136 (V): HA 4.596 4.596 4.630 -0.034 RESID 136 (V): C 175.318 175.318 175.608 -0.290 RESID 136 (V): CA 58.722 58.722 61.482 -2.760 RESID 136 (V): CB 29.299 29.299 34.954 -5.655 RESID 136 (V): H 7.660 7.660 8.114 -0.454 RESID 137 (I): N 122.021 122.021 118.628 3.393 RESID 137 (I): HA 4.428 4.428 4.696 -0.268 RESID 137 (I): C 173.943 173.943 174.653 -0.710 RESID 137 (I): CA 58.958 58.958 60.032 -1.074 RESID 137 (I): CB 36.169 36.169 39.158 -2.989 RESID 137 (I): H 9.151 9.151 9.135 0.016 RESID 138 (G): N 108.192 108.192 107.428 0.764 RESID 138 (G): CA 43.494 43.494 45.620 -2.126 RESID 138 (G): H 6.675 6.675 7.379 -0.704 RESID 139 (V): N 119.673 119.673 119.840 -0.167 RESID 139 (V): HA 5.320 5.320 4.891 0.429 RESID 139 (V): C 172.291 172.291 175.170 -2.879 RESID 139 (V): CA 58.209 58.209 62.686 -4.477 RESID 139 (V): CB 32.639 32.639 33.657 -1.018 RESID 139 (V): H 8.158 8.158 8.743 -0.585 RESID 140 (A): N 127.104 127.104 129.697 -2.593 RESID 140 (A): HA 4.596 4.596 5.179 -0.583 RESID 140 (A): C 171.057 171.057 174.893 -3.836 RESID 140 (A): CA 48.883 48.883 50.685 -1.802 RESID 140 (A): CB 21.428 21.428 22.980 -1.552 RESID 140 (A): H 9.145 9.145 8.377 0.768 RESID 141 (R): N 118.828 118.828 119.245 -0.417 RESID 141 (R): HA 2.740 2.740 3.695 -0.955 RESID 141 (R): C 173.524 173.524 176.367 -2.843 RESID 141 (R): CA 51.886 51.886 55.410 -3.524 RESID 141 (R): CB 28.454 28.454 30.748 -2.294 RESID 141 (R): H 7.759 7.759 8.262 -0.503 RESID 142 (D): N 125.557 125.557 121.878 3.679 RESID 142 (D): HA 3.779 3.779 4.251 -0.472 RESID 142 (D): C 169.292 169.292 174.995 -5.703 RESID 142 (D): CA 53.622 53.622 56.084 -2.462 RESID 142 (D): CB 37.080 37.080 40.754 -3.674 RESID 142 (D): H 9.087 9.087 8.454 0.633 RESID 143 (D): N 119.094 119.094 119.439 -0.345 RESID 143 (D): HA 4.254 4.254 4.566 -0.312 RESID 143 (D): C 175.557 175.557 176.169 -0.612 RESID 143 (D): CA 49.079 49.079 53.492 -4.412 RESID 143 (D): CB 36.442 36.442 39.519 -3.077 RESID 143 (D): H 8.175 8.175 8.545 -0.370 RESID 144 (S): N 115.438 115.438 116.203 -0.765 RESID 144 (S): HA 3.745 3.745 4.242 -0.497 RESID 144 (S): C 172.820 172.820 175.097 -2.277 RESID 144 (S): CA 59.336 59.336 60.278 -0.942 RESID 144 (S): CB 60.839 60.839 63.175 -2.336 RESID 144 (S): H 7.742 7.742 7.811 -0.069 RESID 145 (E): N 119.631 119.631 119.240 0.391 RESID 145 (E): HA 4.319 4.319 4.178 0.141 RESID 145 (E): C 171.927 171.927 176.283 -4.356 RESID 145 (E): CA 52.084 52.084 55.377 -3.293 RESID 145 (E): CB 26.774 26.774 29.408 -2.634 RESID 145 (E): H 7.924 7.924 8.103 -0.179 RESID 146 (V): N 118.791 118.791 120.059 -1.268 RESID 146 (V): HA 2.956 2.956 3.506 -0.550 RESID 146 (V): C 174.582 174.582 177.138 -2.556 RESID 146 (V): CA 64.078 64.078 66.415 -2.337 RESID 146 (V): CB 29.140 29.140 31.613 -2.473 RESID 146 (V): H 6.393 6.393 7.420 -1.027 RESID 147 (D): N 119.410 119.410 116.782 2.628 RESID 147 (D): HA 4.070 4.070 4.418 -0.348 RESID 147 (D): C 174.774 174.774 176.686 -1.912 RESID 147 (D): CA 54.322 54.322 56.362 -2.040 RESID 147 (D): CB 37.204 37.204 40.053 -2.849 RESID 147 (D): H 8.393 8.393 8.775 -0.382 RESID 148 (K): N 119.422 119.422 115.801 3.621 RESID 148 (K): HA 3.951 3.951 4.615 -0.664 RESID 148 (K): C 176.410 176.410 176.897 -0.487 RESID 148 (K): CA 55.736 55.736 55.830 -0.094 RESID 148 (K): CB 29.576 29.576 33.279 -3.703 RESID 148 (K): H 7.078 7.078 7.612 -0.534 RESID 149 (W): N 118.168 118.168 120.956 -2.788 RESID 149 (W): HA 4.601 4.601 4.920 -0.319 RESID 149 (W): C 174.199 174.199 175.964 -1.765 RESID 149 (W): CA 53.795 53.795 55.192 -1.397 RESID 149 (W): CB 27.011 27.011 28.376 -1.365 RESID 149 (W): H 7.914 7.914 7.603 0.311 RESID 150 (S): N 109.636 109.636 113.406 -3.770 RESID 150 (S): HA 4.242 4.242 4.581 -0.339 RESID 150 (S): C 170.173 170.173 174.373 -4.200 RESID 150 (S): CA 56.912 56.912 58.644 -1.732 RESID 150 (S): CB 62.087 62.087 63.459 -1.372 RESID 150 (S): H 7.814 7.814 8.116 -0.302 N HA C CA CB H RESID 3 (A): -2.174 -0.100 -1.004 -2.964 -3.129 0.010 RESID 4 (K): -1.430 -0.151 -1.009 -2.228 -1.202 -0.063 RESID 5 (K): 4.820 -0.181 -1.859 -1.358 -3.936 1.790 RESID 6 (T): 11.527 0.298 -3.004 -0.898 -4.189 0.149 RESID 7 (L): 6.339 -0.223 ----- -3.201 -4.255 0.394 RESID 8 (I): 3.278 -0.017 ----- -2.745 -3.989 1.120 RESID 9 (L): 2.337 0.577 ----- -3.047 -2.529 1.027 RESID 10 (Y): -1.579 0.109 ----- -2.726 -2.872 -0.504 RESID 11 (Y): 0.219 -0.308 ----- -3.772 0.386 -0.395 RESID 14 (S): ----- ----- ----- -4.301 -0.802 ----- RESID 15 (G): 0.161 ----- ----- -2.343 ----- -0.133 RESID 17 (T): ----- -0.241 ----- 1.902 -4.519 ----- RESID 18 (K): ----- -0.546 -4.185 -2.460 -2.352 ----- RESID 19 (K): -2.082 0.000 -1.685 -2.993 -2.249 0.111 RESID 20 (M): 1.009 0.227 -4.287 -5.231 -4.668 -0.810 RESID 21 (A): 1.436 -0.342 -2.853 -2.897 -2.062 0.682 RESID 22 (E): -1.323 -0.314 -2.604 -2.804 -2.799 -0.242 RESID 23 (K): 2.701 -0.210 -1.776 -2.246 -2.777 -0.141 RESID 24 (I): 2.686 -0.230 -2.515 -1.443 -2.764 0.624 RESID 25 (N): 0.686 -0.012 -3.838 -4.270 -0.425 0.145 RESID 26 (S): -2.741 -0.131 -3.260 -3.163 -2.114 -0.470 RESID 27 (E): 1.747 -0.192 -2.704 -2.268 -3.280 -0.070 RESID 28 (I): -1.934 -0.046 -2.212 -2.438 -4.722 -0.132 RESID 29 (K): 3.682 -0.209 -2.803 -1.812 -3.254 -0.025 RESID 30 (D): 0.146 -0.009 -3.203 -1.812 -3.604 0.130 RESID 31 (S): 0.664 0.280 -3.410 -3.069 -2.032 0.366 RESID 32 (E): 2.775 0.115 -3.378 -3.511 -3.001 -0.035 RESID 33 (L): 8.233 0.070 -2.332 -2.152 -0.931 0.219 RESID 34 (K): 3.667 -0.121 -5.078 -2.059 -2.977 0.738 RESID 35 (E): 3.726 -0.625 -2.024 -1.855 -2.963 -0.025 RESID 36 (V): 8.383 -1.089 -4.130 -1.089 -5.398 0.425 RESID 37 (K): 3.605 -0.121 ----- -1.535 -3.540 -1.337 RESID 38 (V): -2.850 0.014 -1.612 -2.397 -1.909 0.067 RESID 39 (S): -1.042 -0.177 -1.759 -2.892 -3.109 0.316 RESID 40 (E): 5.568 -0.087 -2.177 -1.920 -3.067 0.374 RESID 41 (G): 4.139 ----- ----- -1.951 ----- 0.190 RESID 44 (D): 1.541 ----- ----- ----- 1.817 -0.617 RESID 45 (A): ----- -0.427 ----- -0.141 -5.866 ----- RESID 47 (M): ----- ----- ----- -4.273 -3.627 ----- RESID 48 (Y): 0.342 -0.201 -4.041 -1.784 -2.608 -0.144 RESID 49 (K): -4.716 ----- ----- ----- ----- -0.378 RESID 50 (T): 4.514 ----- ----- ----- -3.932 -0.688 RESID 51 (S): -2.107 -0.843 -3.601 -4.438 -3.636 -0.462 RESID 54 (A): 1.617 -0.478 ----- 0.539 -5.533 0.260 RESID 55 (L): 1.321 -0.047 ----- -1.096 -1.456 -1.037 RESID 58 (I): ----- -0.433 ----- 0.829 -2.985 ----- RESID 59 (Q): -2.773 -0.173 ----- -2.253 -2.010 -0.119 RESID 60 (G): -7.382 ----- ----- -2.582 ----- -1.181 RESID 61 (N): -2.827 0.053 ----- -2.345 -1.960 0.069 RESID 64 (F): -0.501 -0.293 ----- -2.432 -3.639 0.411 RESID 65 (P): ----- -0.103 -2.462 -2.731 -2.732 ----- RESID 66 (E): -0.213 0.018 -3.264 -2.933 -2.685 0.001 RESID 67 (I): -2.030 0.630 -3.065 -3.779 -0.815 0.343 RESID 68 (Q): 2.906 -0.266 -2.468 -1.843 -5.862 0.248 RESID 69 (L): 7.962 -0.457 -2.589 -1.978 -1.494 -0.260 RESID 70 (D): 3.451 -0.213 ----- -2.768 -3.970 -0.301 RESID 71 (N): -1.018 -0.336 -2.588 -1.873 -2.442 -0.108 RESID 72 (I): -0.670 -0.268 -3.167 -3.302 -0.697 0.048 RESID 73 (D): -0.675 0.074 -1.646 -3.995 -4.974 -0.004 RESID 74 (Y): -0.943 -0.642 -4.215 -1.149 -3.678 -1.013 RESID 75 (N): -9.380 0.306 -4.176 -3.230 -2.862 -0.736 RESID 76 (N): 0.456 -0.042 -3.556 -2.755 -2.655 -0.652 RESID 77 (Y): -0.606 -0.198 -3.334 -3.220 -3.178 0.032 RESID 78 (D): 2.128 -0.091 -2.548 -1.762 -3.150 0.537 RESID 79 (L): 3.533 0.195 -3.717 -3.046 -3.120 -0.012 RESID 80 (I): 2.463 0.169 -2.212 -2.548 -4.096 -0.375 RESID 81 (L): 0.699 -0.117 -2.911 -3.417 -3.122 0.484 RESID 82 (I): 1.950 -0.140 -1.777 -3.136 -4.254 0.552 RESID 83 (G): 10.332 ----- ----- -3.380 ----- 1.305 RESID 84 (S): 2.864 0.381 ----- -4.575 0.035 -0.156 RESID 85 (P): ----- 0.620 -2.128 -2.921 -1.803 ----- RESID 86 (V): -1.267 0.038 -1.407 -2.038 -4.935 0.769 RESID 87 (W): 4.390 0.215 -1.003 -6.982 -4.217 1.007 RESID 88 (S): 4.807 -0.801 -2.535 -1.436 -3.624 1.529 RESID 89 (G): -9.750 ----- ----- -3.473 ----- -1.293 RESID 90 (Y): 4.535 -0.884 ----- 0.577 -0.234 0.417 RESID 91 (P): ----- 0.500 -4.711 -4.726 -5.833 ----- RESID 92 (A): -1.388 -1.464 1.016 -1.913 -5.881 -0.610 RESID 93 (T): 4.573 -0.046 ----- 7.163 -3.391 -1.337 RESID 94 (P): ----- -0.485 ----- 0.035 -2.567 ----- RESID 95 (I): -7.800 -0.768 -1.030 -2.148 -5.035 0.357 RESID 96 (K): 0.263 -1.494 -3.055 -0.083 -5.131 -1.176 RESID 97 (T): -3.554 -0.601 -2.905 -3.092 -3.156 -1.910 RESID 98 (L): -0.753 -0.486 -3.513 -1.935 -1.109 -0.463 RESID 99 (L): 0.528 -0.230 -1.230 -1.941 -1.615 0.599 RESID 100 (D): 2.411 -0.155 -2.429 -2.216 -3.712 0.247 RESID 101 (Q): -0.285 -0.029 -3.399 -3.069 -3.423 0.024 RESID 102 (M): 2.235 -0.614 -4.305 -2.755 -0.319 -0.078 RESID 103 (K): -3.795 -0.252 -2.631 -1.665 -1.637 -0.827 RESID 104 (N): 2.311 -0.019 -2.264 -2.096 -3.355 1.121 RESID 105 (Y): -0.587 0.159 -1.035 -4.882 -3.009 0.317 RESID 106 (R): 3.236 -0.032 ----- -2.531 -3.466 0.381 RESID 107 (G): ----- ----- ----- -1.183 ----- ----- RESID 108 (E): -3.259 -0.169 ----- -1.068 -2.511 -0.778 RESID 109 (V): 1.418 0.462 ----- -3.535 -1.651 0.260 RESID 110 (A): -0.325 -0.320 ----- -2.586 -3.876 0.257 RESID 111 (S): -3.494 -0.025 ----- -5.258 -3.262 -0.392 RESID 112 (F): 3.366 0.564 ----- -4.409 -1.232 -0.517 RESID 113 (F): 0.706 0.799 -1.765 -5.101 -3.411 -0.028 RESID 114 (T): -1.494 0.342 -2.452 -4.684 -2.111 -0.577 RESID 115 (S): -3.069 -0.087 -1.647 -2.614 -3.608 0.110 RESID 116 (A): 0.469 -0.253 -2.269 -2.551 -2.899 0.320 RESID 117 (G): 0.377 ----- -4.031 -4.152 ----- -0.195 RESID 118 (T): 1.649 -0.019 -2.312 -3.496 -2.950 -0.142 RESID 119 (N): 0.733 -0.258 -1.847 -3.278 -4.384 0.056 RESID 120 (H): ----- -0.388 -2.517 -1.585 -2.889 ----- RESID 121 (K): -2.551 0.103 -1.320 -1.289 -2.024 -0.386 RESID 122 (A): -0.577 -0.117 -3.703 -2.478 -2.144 -0.004 RESID 123 (Y): -1.430 -0.555 ----- -1.197 -3.185 -0.416 RESID 124 (V): 0.463 -0.433 -2.781 -1.877 -1.371 0.190 RESID 125 (S): -1.282 0.046 -1.697 -2.192 -3.298 0.054 RESID 126 (H): -0.786 0.360 -4.602 -3.144 -2.764 0.679 RESID 127 (F): 1.316 -0.896 -3.466 1.033 -2.224 0.452 RESID 128 (N): -2.146 -0.037 -2.633 -1.787 -1.913 0.250 RESID 129 (E): -0.539 -0.144 -2.473 -2.225 -2.440 -0.522 RESID 130 (W): 0.157 -0.136 -3.105 -3.519 -1.679 -0.156 RESID 131 (A): 2.909 -0.471 -3.465 -2.537 -2.934 0.740 RESID 132 (D): -2.822 -0.206 -3.132 -1.337 -1.455 -0.600 RESID 133 (G): 2.031 ----- -2.111 -2.214 ----- 0.144 RESID 134 (L): -1.431 0.212 -2.218 -3.488 -1.954 0.476 RESID 135 (N): 0.105 -0.012 -3.531 -4.346 -5.806 0.022 RESID 136 (V): 6.570 -0.034 -0.290 -2.760 -5.655 -0.454 RESID 137 (I): 3.393 -0.268 -0.710 -1.074 -2.989 0.016 RESID 138 (G): 0.764 ----- ----- -2.126 ----- -0.704 RESID 139 (V): -0.167 0.429 -2.879 -4.477 -1.018 -0.585 RESID 140 (A): -2.593 -0.583 -3.836 -1.802 -1.552 0.768 RESID 141 (R): -0.417 -0.955 -2.843 -3.524 -2.294 -0.503 RESID 142 (D): 3.679 -0.472 -5.703 -2.462 -3.674 0.633 RESID 143 (D): -0.345 -0.312 -0.612 -4.412 -3.077 -0.370 RESID 144 (S): -0.765 -0.497 -2.277 -0.942 -2.336 -0.069 RESID 145 (E): 0.391 0.141 -4.356 -3.293 -2.634 -0.179 RESID 146 (V): -1.268 -0.550 -2.556 -2.337 -2.473 -1.027 RESID 147 (D): 2.628 -0.348 -1.912 -2.040 -2.849 -0.382 RESID 148 (K): 3.621 -0.664 -0.487 -0.094 -3.703 -0.534 RESID 149 (W): -2.788 -0.319 -1.765 -1.397 -1.365 0.311 RESID 150 (S): -3.770 -0.339 -4.200 -1.732 -1.372 -0.302 DATA CS_STAT_INFO N RMS: 3.449 ppm Count: 124 Average Difference: -0.630 +/- 3.404 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 123 Average Difference: 0.175 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 2.885 ppm Count: 98 Average Difference: 2.654 +/- 1.135 ppm DATA CS_STAT_INFO CA RMS: 2.890 ppm Count: 134 Average Difference: 2.426 +/- 1.575 ppm DATA CS_STAT_INFO CB RMS: 3.195 ppm Count: 127 Average Difference: 2.881 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 124 Average Difference: 0.036 +/- 0.599 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.321 -0.905 RESID 2 (M): CA 52.847 52.847 54.289 -1.442 RESID 2 (M): CB 30.672 30.672 35.297 -4.625 RESID 3 (A): N 125.563 125.563 125.382 0.181 RESID 3 (A): HA 4.372 4.372 4.549 -0.177 RESID 3 (A): C 174.728 174.728 175.761 -1.033 RESID 3 (A): CA 49.348 49.348 51.536 -2.188 RESID 3 (A): CB 16.935 16.935 20.836 -3.901 RESID 3 (A): H 8.342 8.342 8.620 -0.278 RESID 4 (K): N 121.767 121.767 122.937 -1.170 RESID 4 (K): HA 4.230 4.230 4.410 -0.180 RESID 4 (K): C 174.577 174.577 175.833 -1.256 RESID 4 (K): CA 53.989 53.989 55.752 -1.763 RESID 4 (K): CB 31.555 31.555 33.285 -1.730 RESID 4 (K): H 8.500 8.500 8.457 0.043 RESID 5 (K): N 129.654 129.654 121.653 8.001 RESID 5 (K): HA 4.526 4.526 4.670 -0.144 RESID 5 (K): C 174.731 174.731 175.330 -0.599 RESID 5 (K): CA 54.746 54.746 54.684 0.062 RESID 5 (K): CB 29.894 29.894 36.155 -6.261 RESID 5 (K): H 10.035 10.035 8.471 1.564 RESID 6 (T): N 126.212 126.212 115.286 10.926 RESID 6 (T): HA 5.654 5.654 5.412 0.242 RESID 6 (T): C 169.897 169.897 173.435 -3.538 RESID 6 (T): CA 60.647 60.647 61.607 -0.960 RESID 6 (T): CB 68.152 68.152 72.276 -4.124 RESID 6 (T): H 8.557 8.557 8.384 0.173 RESID 7 (L): N 130.776 130.776 125.583 5.193 RESID 7 (L): HA 4.619 4.619 4.853 -0.234 RESID 7 (L): CA 50.096 50.096 53.998 -3.902 RESID 7 (L): CB 41.043 41.043 45.890 -4.847 RESID 7 (L): H 8.610 8.610 8.431 0.179 RESID 8 (I): N 127.175 127.175 125.885 1.290 RESID 8 (I): HA 4.856 4.856 4.503 0.353 RESID 8 (I): CA 57.392 57.392 61.248 -3.856 RESID 8 (I): CB 36.864 36.864 38.499 -1.635 RESID 8 (I): H 9.263 9.263 8.935 0.328 RESID 9 (L): N 127.117 127.117 130.072 -2.955 RESID 9 (L): HA 5.696 5.696 5.180 0.516 RESID 9 (L): CA 49.952 49.952 53.373 -3.421 RESID 9 (L): CB 43.827 43.827 41.047 2.780 RESID 9 (L): H 9.262 9.262 8.879 0.383 RESID 10 (Y): N 113.544 113.544 123.151 -9.607 RESID 10 (Y): HA 5.531 5.531 5.035 0.496 RESID 10 (Y): CA 52.829 52.829 54.726 -1.897 RESID 10 (Y): CB 38.615 38.615 41.416 -2.801 RESID 10 (Y): H 7.425 7.425 8.256 -0.831 RESID 11 (Y): N 121.235 121.235 123.065 -1.830 RESID 11 (Y): HA 4.810 4.810 4.890 -0.080 RESID 11 (Y): CA 53.889 53.889 56.916 -3.027 RESID 11 (Y): CB 40.467 40.467 41.970 -1.503 RESID 11 (Y): H 7.781 7.781 8.018 -0.237 RESID 14 (S): CA 54.675 54.675 58.351 -3.676 RESID 14 (S): CB 61.621 61.621 63.763 -2.142 RESID 15 (G): N 110.420 110.420 110.721 -0.301 RESID 15 (G): CA 43.727 43.727 45.057 -1.330 RESID 15 (G): H 7.757 7.757 8.673 -0.916 RESID 17 (T): HA 4.122 4.122 4.498 -0.376 RESID 17 (T): CA 64.748 64.748 62.114 2.634 RESID 17 (T): CB 64.532 64.532 69.863 -5.331 RESID 18 (K): HA 2.918 2.918 3.444 -0.526 RESID 18 (K): C 173.812 173.812 177.883 -4.071 RESID 18 (K): CA 57.003 57.003 59.619 -2.616 RESID 18 (K): CB 29.768 29.768 32.419 -2.651 RESID 19 (K): N 116.699 116.699 118.162 -1.463 RESID 19 (K): HA 3.948 3.948 3.856 0.092 RESID 19 (K): C 177.221 177.221 178.949 -1.728 RESID 19 (K): CA 56.421 56.421 59.016 -2.595 RESID 19 (K): CB 29.634 29.634 31.329 -1.695 RESID 19 (K): H 7.476 7.476 7.935 -0.459 RESID 20 (M): N 118.946 118.946 119.069 -0.123 RESID 20 (M): HA 4.474 4.474 4.051 0.423 RESID 20 (M): C 173.826 173.826 177.906 -4.080 RESID 20 (M): CA 52.285 52.285 58.492 -6.207 RESID 20 (M): CB 26.921 26.921 32.236 -5.315 RESID 20 (M): H 7.457 7.457 7.732 -0.275 RESID 21 (A): N 123.375 123.375 122.132 1.243 RESID 21 (A): HA 3.552 3.552 3.844 -0.292 RESID 21 (A): C 176.542 176.542 179.362 -2.820 RESID 21 (A): CA 52.651 52.651 55.249 -2.598 RESID 21 (A): CB 16.282 16.282 17.839 -1.557 RESID 21 (A): H 8.549 8.549 7.177 1.372 RESID 22 (E): N 116.906 116.906 117.345 -0.439 RESID 22 (E): HA 3.673 3.673 4.046 -0.373 RESID 22 (E): C 176.658 176.658 179.517 -2.859 RESID 22 (E): CA 56.605 56.605 58.896 -2.291 RESID 22 (E): CB 26.649 26.649 29.428 -2.779 RESID 22 (E): H 8.085 8.085 8.203 -0.118 RESID 23 (K): N 123.301 123.301 120.335 2.966 RESID 23 (K): HA 3.820 3.820 4.053 -0.233 RESID 23 (K): C 177.363 177.363 179.241 -1.878 RESID 23 (K): CA 56.971 56.971 59.313 -2.342 RESID 23 (K): CB 29.531 29.531 32.426 -2.896 RESID 23 (K): H 7.703 7.703 8.050 -0.347 RESID 24 (I): N 121.894 121.894 119.840 2.054 RESID 24 (I): HA 3.296 3.296 3.679 -0.383 RESID 24 (I): C 174.944 174.944 178.431 -3.487 RESID 24 (I): CA 63.233 63.233 64.742 -1.509 RESID 24 (I): CB 34.744 34.744 37.564 -2.820 RESID 24 (I): H 8.458 8.458 7.770 0.688 RESID 25 (N): N 118.580 118.580 118.409 0.171 RESID 25 (N): HA 4.234 4.234 4.472 -0.238 RESID 25 (N): C 173.567 173.567 177.264 -3.697 RESID 25 (N): CA 52.324 52.324 55.847 -3.523 RESID 25 (N): CB 38.183 38.183 38.524 -0.341 RESID 25 (N): H 8.273 8.273 8.402 -0.129 RESID 26 (S): N 112.132 112.132 114.695 -2.563 RESID 26 (S): HA 4.148 4.148 4.504 -0.356 RESID 26 (S): C 172.083 172.083 174.790 -2.707 RESID 26 (S): CA 57.865 57.865 60.081 -2.216 RESID 26 (S): CB 60.816 60.816 63.608 -2.792 RESID 26 (S): H 7.444 7.444 7.948 -0.504 RESID 27 (E): N 120.080 120.080 119.285 0.795 RESID 27 (E): HA 4.100 4.100 4.411 -0.311 RESID 27 (E): C 173.647 173.647 175.396 -1.749 RESID 27 (E): CA 54.202 54.202 56.066 -1.864 RESID 27 (E): CB 26.884 26.884 30.875 -3.991 RESID 27 (E): H 7.453 7.453 7.713 -0.260 RESID 28 (I): N 118.759 118.759 120.163 -1.404 RESID 28 (I): HA 4.204 4.204 4.239 -0.035 RESID 28 (I): C 172.474 172.474 174.757 -2.283 RESID 28 (I): CA 57.747 57.747 60.422 -2.675 RESID 28 (I): CB 35.798 35.798 41.266 -5.468 RESID 28 (I): H 7.258 7.258 7.311 -0.053 RESID 29 (K): N 130.618 130.618 128.673 1.945 RESID 29 (K): HA 4.005 4.005 4.230 -0.225 RESID 29 (K): C 174.375 174.375 176.672 -2.297 RESID 29 (K): CA 55.659 55.659 57.270 -1.611 RESID 29 (K): CB 29.560 29.560 32.908 -3.348 RESID 29 (K): H 8.588 8.588 8.776 -0.188 RESID 30 (D): N 119.366 119.366 122.649 -3.283 RESID 30 (D): HA 4.402 4.402 4.335 0.067 RESID 30 (D): C 172.580 172.580 175.815 -3.235 RESID 30 (D): CA 53.624 53.624 55.447 -1.823 RESID 30 (D): CB 36.828 36.828 40.351 -3.523 RESID 30 (D): H 8.940 8.940 8.836 0.104 RESID 31 (S): N 114.035 114.035 114.249 -0.214 RESID 31 (S): HA 4.781 4.781 4.563 0.218 RESID 31 (S): C 171.136 171.136 174.113 -2.977 RESID 31 (S): CA 55.638 55.638 59.534 -3.896 RESID 31 (S): CB 62.388 62.388 64.229 -1.841 RESID 31 (S): H 8.030 8.030 7.652 0.378 RESID 32 (E): N 121.406 121.406 119.783 1.623 RESID 32 (E): HA 4.735 4.735 4.687 0.048 RESID 32 (E): C 171.205 171.205 174.806 -3.601 RESID 32 (E): CA 52.069 52.069 55.219 -3.151 RESID 32 (E): CB 30.890 30.890 33.821 -2.930 RESID 32 (E): H 8.188 8.188 8.192 -0.004 RESID 33 (L): N 126.143 126.143 117.044 9.099 RESID 33 (L): HA 5.285 5.285 5.474 -0.189 RESID 33 (L): C 173.401 173.401 175.596 -2.195 RESID 33 (L): CA 51.334 51.334 53.327 -1.993 RESID 33 (L): CB 43.623 43.623 45.382 -1.759 RESID 33 (L): H 8.627 8.627 8.411 0.216 RESID 34 (K): N 127.122 127.122 122.036 5.086 RESID 34 (K): HA 4.599 4.599 4.627 -0.028 RESID 34 (K): C 169.644 169.644 174.306 -4.662 RESID 34 (K): CA 52.353 52.353 54.835 -2.482 RESID 34 (K): CB 34.172 34.172 37.144 -2.972 RESID 34 (K): H 9.399 9.399 9.258 0.141 RESID 35 (E): N 122.766 122.766 123.678 -0.912 RESID 35 (E): HA 3.358 3.358 4.405 -1.047 RESID 35 (E): C 172.875 172.875 175.876 -3.001 RESID 35 (E): CA 52.640 52.640 54.366 -1.726 RESID 35 (E): CB 29.268 29.268 30.010 -0.742 RESID 35 (E): H 8.166 8.166 8.426 -0.260 RESID 36 (V): N 126.674 126.674 125.796 0.878 RESID 36 (V): HA 3.861 3.861 3.899 -0.038 RESID 36 (V): C 171.451 171.451 176.192 -4.741 RESID 36 (V): CA 59.537 59.537 63.291 -3.754 RESID 36 (V): CB 29.689 29.689 31.930 -2.241 RESID 36 (V): H 8.632 8.632 8.628 0.004 RESID 37 (K): N 126.181 126.181 123.515 2.666 RESID 37 (K): HA 4.939 4.939 4.868 0.071 RESID 37 (K): CA 52.179 52.179 54.592 -2.413 RESID 37 (K): CB 32.898 32.898 35.464 -2.566 RESID 37 (K): H 7.867 7.867 8.925 -1.058 RESID 38 (V): N 113.540 113.540 115.540 -2.000 RESID 38 (V): HA 4.686 4.686 4.749 -0.063 RESID 38 (V): C 173.633 173.633 175.594 -1.961 RESID 38 (V): CA 57.284 57.284 60.395 -3.111 RESID 38 (V): CB 31.964 31.964 33.609 -1.645 RESID 38 (V): H 8.389 8.389 8.389 -0.000 RESID 39 (S): N 118.860 118.860 118.938 -0.078 RESID 39 (S): HA 4.194 4.194 4.453 -0.259 RESID 39 (S): C 173.059 173.059 174.461 -1.402 RESID 39 (S): CA 56.227 56.227 58.426 -2.199 RESID 39 (S): CB 60.771 60.771 64.087 -3.316 RESID 39 (S): H 8.668 8.668 8.479 0.189 RESID 40 (E): N 125.769 125.769 120.156 5.613 RESID 40 (E): HA 4.157 4.157 4.215 -0.058 RESID 40 (E): C 174.484 174.484 175.781 -1.297 RESID 40 (E): CA 55.550 55.550 56.625 -1.075 RESID 40 (E): CB 27.054 27.054 29.713 -2.659 RESID 40 (E): H 8.878 8.878 8.252 0.626 RESID 41 (G): N 112.165 112.165 106.774 5.391 RESID 41 (G): CA 42.707 42.707 45.060 -2.353 RESID 41 (G): H 8.743 8.743 8.195 0.548 RESID 44 (D): N 122.324 122.324 120.211 2.113 RESID 44 (D): CB 42.156 42.156 40.898 1.258 RESID 44 (D): H 7.918 7.918 8.470 -0.552 RESID 45 (A): HA 4.062 4.062 4.370 -0.308 RESID 45 (A): CA 51.410 51.410 51.315 0.095 RESID 45 (A): CB 16.376 16.376 21.070 -4.694 RESID 47 (M): CA 54.118 54.118 54.961 -0.843 RESID 47 (M): CB 27.527 27.527 35.035 -7.508 RESID 48 (Y): N 120.075 120.075 121.863 -1.788 RESID 48 (Y): HA 4.154 4.154 4.224 -0.070 RESID 48 (Y): C 172.217 172.217 175.525 -3.308 RESID 48 (Y): CA 57.377 57.377 59.227 -1.850 RESID 48 (Y): CB 34.496 34.496 37.165 -2.669 RESID 48 (Y): H 7.810 7.810 8.648 -0.838 RESID 49 (K): N 118.369 118.369 124.599 -6.230 RESID 49 (K): H 8.116 8.116 8.280 -0.164 RESID 50 (T): N 116.979 116.979 116.444 0.535 RESID 50 (T): CB 66.373 66.373 68.460 -2.087 RESID 50 (T): H 7.741 7.741 8.403 -0.662 RESID 51 (S): N 116.155 116.155 116.350 -0.195 RESID 51 (S): HA 3.771 3.771 4.864 -1.093 RESID 51 (S): C 170.563 170.563 173.372 -2.809 RESID 51 (S): CA 54.840 54.840 57.483 -2.643 RESID 51 (S): CB 60.318 60.318 64.238 -3.920 RESID 51 (S): H 7.853 7.853 7.676 0.177 RESID 54 (A): N 123.234 123.234 126.288 -3.054 RESID 54 (A): HA 4.248 4.248 4.857 -0.609 RESID 54 (A): CA 51.268 51.268 51.755 -0.487 RESID 54 (A): CB 16.434 16.434 20.077 -3.643 RESID 54 (A): H 8.207 8.207 8.474 -0.267 RESID 55 (L): N 118.603 118.603 118.745 -0.142 RESID 55 (L): HA 3.940 3.940 4.387 -0.447 RESID 55 (L): CA 54.711 54.711 55.441 -0.730 RESID 55 (L): CB 38.913 38.913 42.464 -3.551 RESID 55 (L): H 7.960 7.960 7.771 0.189 RESID 58 (I): HA 3.676 3.676 3.973 -0.297 RESID 58 (I): CA 61.494 61.494 62.177 -0.683 RESID 58 (I): CB 36.054 36.054 38.797 -2.743 RESID 59 (Q): N 117.579 117.579 119.736 -2.157 RESID 59 (Q): HA 4.133 4.133 4.303 -0.170 RESID 59 (Q): CA 54.009 54.009 56.049 -2.040 RESID 59 (Q): CB 26.651 26.651 27.259 -0.608 RESID 59 (Q): H 8.268 8.268 8.487 -0.219 RESID 60 (G): N 107.308 107.308 109.413 -2.105 RESID 60 (G): CA 42.979 42.979 45.414 -2.435 RESID 60 (G): H 7.780 7.780 8.440 -0.660 RESID 61 (N): N 117.747 117.747 117.773 -0.026 RESID 61 (N): HA 4.534 4.534 4.707 -0.173 RESID 61 (N): CA 51.235 51.235 53.409 -2.174 RESID 61 (N): CB 36.424 36.424 39.268 -2.844 RESID 61 (N): H 8.108 8.108 8.097 0.011 RESID 64 (F): N 120.102 120.102 113.907 6.195 RESID 64 (F): HA 4.379 4.379 4.823 -0.444 RESID 64 (F): CA 51.748 51.748 55.269 -3.521 RESID 64 (F): CB 35.275 35.275 39.347 -4.072 RESID 64 (F): H 8.300 8.300 7.825 0.475 RESID 65 (P): HA 4.335 4.335 4.511 -0.176 RESID 65 (P): C 173.870 173.870 176.396 -2.526 RESID 65 (P): CA 60.017 60.017 62.936 -2.919 RESID 65 (P): CB 29.635 29.635 32.601 -2.966 RESID 66 (E): N 121.258 121.258 122.647 -1.389 RESID 66 (E): HA 4.234 4.234 4.232 0.002 RESID 66 (E): C 173.981 173.981 177.425 -3.444 RESID 66 (E): CA 53.787 53.787 56.546 -2.759 RESID 66 (E): CB 27.775 27.775 30.384 -2.609 RESID 66 (E): H 8.316 8.316 8.460 -0.144 RESID 67 (I): N 114.290 114.290 115.250 -0.960 RESID 67 (I): HA 5.129 5.129 4.593 0.536 RESID 67 (I): C 172.700 172.700 175.806 -3.106 RESID 67 (I): CA 56.439 56.439 59.920 -3.482 RESID 67 (I): CB 39.159 39.159 40.237 -1.078 RESID 67 (I): H 8.366 8.366 7.995 0.371 RESID 68 (Q): N 121.422 121.422 118.856 2.566 RESID 68 (Q): HA 4.501 4.501 4.683 -0.182 RESID 68 (Q): C 171.675 171.675 173.777 -2.102 RESID 68 (Q): CA 52.273 52.273 54.923 -2.651 RESID 68 (Q): CB 27.143 27.143 33.151 -6.008 RESID 68 (Q): H 8.737 8.737 8.547 0.190 RESID 69 (L): N 125.311 125.311 120.984 4.327 RESID 69 (L): HA 4.506 4.506 4.677 -0.171 RESID 69 (L): C 172.634 172.634 175.251 -2.617 RESID 69 (L): CA 51.759 51.759 54.240 -2.481 RESID 69 (L): CB 42.404 42.404 44.485 -2.081 RESID 69 (L): H 8.051 8.051 8.360 -0.309 RESID 70 (D): N 122.763 122.763 121.342 1.421 RESID 70 (D): HA 4.423 4.423 4.557 -0.134 RESID 70 (D): CA 51.610 51.610 54.014 -2.404 RESID 70 (D): CB 38.717 38.717 41.411 -2.694 RESID 70 (D): H 8.313 8.313 8.430 -0.117 RESID 71 (N): N 117.413 117.413 119.460 -2.047 RESID 71 (N): HA 4.337 4.337 4.695 -0.358 RESID 71 (N): C 171.770 171.770 174.618 -2.848 RESID 71 (N): CA 51.491 51.491 52.761 -1.270 RESID 71 (N): CB 35.326 35.326 37.964 -2.638 RESID 71 (N): H 8.407 8.407 8.493 -0.086 RESID 72 (I): N 123.752 123.752 124.265 -0.513 RESID 72 (I): HA 3.940 3.940 3.902 0.038 RESID 72 (I): C 171.621 171.621 174.906 -3.285 RESID 72 (I): CA 57.332 57.332 61.580 -4.247 RESID 72 (I): CB 38.489 38.489 38.225 0.264 RESID 72 (I): H 7.639 7.639 7.586 0.053 RESID 73 (D): N 125.252 125.252 127.141 -1.889 RESID 73 (D): HA 4.625 4.625 4.577 0.048 RESID 73 (D): C 174.034 174.034 176.586 -2.552 RESID 73 (D): CA 49.203 49.203 53.479 -4.276 RESID 73 (D): CB 37.024 37.024 41.199 -4.175 RESID 73 (D): H 8.394 8.394 8.612 -0.218 RESID 74 (Y): N 123.108 123.108 123.910 -0.802 RESID 74 (Y): HA 3.878 3.878 4.352 -0.474 RESID 74 (Y): C 173.637 173.637 176.888 -3.251 RESID 74 (Y): CA 59.474 59.474 60.779 -1.305 RESID 74 (Y): CB 34.722 34.722 38.246 -3.524 RESID 74 (Y): H 7.392 7.392 7.981 -0.589 RESID 75 (N): N 109.422 109.422 113.712 -4.290 RESID 75 (N): HA 4.926 4.926 4.618 0.308 RESID 75 (N): C 172.574 172.574 176.043 -3.469 RESID 75 (N): CA 52.761 52.761 54.940 -2.179 RESID 75 (N): CB 35.617 35.617 38.087 -2.470 RESID 75 (N): H 8.058 8.058 8.695 -0.637 RESID 76 (N): N 117.422 117.422 115.761 1.661 RESID 76 (N): HA 4.455 4.455 4.677 -0.222 RESID 76 (N): C 171.132 171.132 174.570 -3.438 RESID 76 (N): CA 51.167 51.167 53.287 -2.120 RESID 76 (N): CB 35.728 35.728 38.721 -2.993 RESID 76 (N): H 7.768 7.768 7.870 -0.102 RESID 77 (Y): N 116.873 116.873 118.252 -1.379 RESID 77 (Y): HA 4.363 4.363 4.683 -0.320 RESID 77 (Y): C 172.175 172.175 173.950 -1.775 RESID 77 (Y): CA 55.364 55.364 57.440 -2.076 RESID 77 (Y): CB 37.165 37.165 41.148 -3.983 RESID 77 (Y): H 7.825 7.825 7.596 0.229 RESID 78 (D): N 121.271 121.271 120.880 0.391 RESID 78 (D): HA 4.805 4.805 5.242 -0.437 RESID 78 (D): C 172.641 172.641 175.624 -2.983 RESID 78 (D): CA 53.255 53.255 52.933 0.322 RESID 78 (D): CB 41.075 41.075 42.851 -1.776 RESID 78 (D): H 9.058 9.058 8.353 0.705 RESID 79 (L): N 122.985 122.985 119.266 3.719 RESID 79 (L): HA 5.114 5.114 4.974 0.140 RESID 79 (L): C 170.721 170.721 174.415 -3.694 RESID 79 (L): CA 51.316 51.316 54.554 -3.238 RESID 79 (L): CB 42.342 42.342 45.266 -2.924 RESID 79 (L): H 7.893 7.893 7.671 0.222 RESID 80 (I): N 126.364 126.364 124.378 1.986 RESID 80 (I): HA 5.089 5.089 4.995 0.094 RESID 80 (I): C 171.580 171.580 174.285 -2.705 RESID 80 (I): CA 57.417 57.417 60.125 -2.708 RESID 80 (I): CB 38.136 38.136 41.937 -3.801 RESID 80 (I): H 8.717 8.717 9.006 -0.289 RESID 81 (L): N 126.199 126.199 124.767 1.432 RESID 81 (L): HA 5.135 5.135 5.303 -0.168 RESID 81 (L): C 172.979 172.979 175.688 -2.709 RESID 81 (L): CA 49.633 49.633 53.553 -3.920 RESID 81 (L): CB 42.159 42.159 45.522 -3.363 RESID 81 (L): H 9.230 9.230 8.948 0.282 RESID 82 (I): N 120.505 120.505 121.346 -0.841 RESID 82 (I): HA 4.916 4.916 5.261 -0.345 RESID 82 (I): C 173.011 173.011 174.627 -1.616 RESID 82 (I): CA 56.828 56.828 59.770 -2.942 RESID 82 (I): CB 38.068 38.068 41.665 -3.597 RESID 82 (I): H 8.796 8.796 8.488 0.308 RESID 83 (G): N 120.857 120.857 112.844 8.013 RESID 83 (G): CA 40.803 40.803 43.160 -2.357 RESID 83 (G): H 9.525 9.525 7.935 1.590 RESID 84 (S): N 116.007 116.007 114.316 1.691 RESID 84 (S): HA 5.476 5.476 5.059 0.417 RESID 84 (S): CA 51.937 51.937 56.928 -4.991 RESID 84 (S): CB 64.533 64.533 66.113 -1.580 RESID 84 (S): H 7.617 7.617 7.579 0.038 RESID 85 (P): HA 5.201 5.201 4.686 0.515 RESID 85 (P): C 173.574 173.574 175.741 -2.167 RESID 85 (P): CA 59.488 59.488 62.295 -2.808 RESID 85 (P): CB 31.140 31.140 32.916 -1.776 RESID 86 (V): N 117.603 117.603 118.244 -0.641 RESID 86 (V): HA 4.373 4.373 4.492 -0.119 RESID 86 (V): C 172.777 172.777 174.429 -1.652 RESID 86 (V): CA 59.603 59.603 61.624 -2.021 RESID 86 (V): CB 29.573 29.573 34.312 -4.739 RESID 86 (V): H 8.194 8.194 7.964 0.230 RESID 87 (W): N 131.187 131.187 129.714 1.473 RESID 87 (W): HA 5.198 5.198 4.950 0.248 RESID 87 (W): C 173.295 173.295 174.546 -1.251 RESID 87 (W): CA 50.784 50.784 58.158 -7.374 RESID 87 (W): CB 27.746 27.746 31.672 -3.926 RESID 87 (W): H 9.637 9.637 8.471 1.166 RESID 88 (S): N 119.829 119.829 114.929 4.900 RESID 88 (S): HA 3.986 3.986 4.746 -0.760 RESID 88 (S): C 172.375 172.375 173.859 -1.484 RESID 88 (S): CA 55.932 55.932 57.878 -1.946 RESID 88 (S): CB 59.178 59.178 64.790 -5.612 RESID 88 (S): H 9.272 9.272 8.039 1.233 RESID 89 (G): N 101.498 101.498 110.750 -9.252 RESID 89 (G): CA 42.671 42.671 46.483 -3.812 RESID 89 (G): H 7.463 7.463 8.467 -1.004 RESID 90 (Y): N 121.064 121.064 115.953 5.111 RESID 90 (Y): HA 4.216 4.216 4.992 -0.776 RESID 90 (Y): CA 54.090 54.090 53.710 0.380 RESID 90 (Y): CB 37.195 37.195 37.455 -0.260 RESID 90 (Y): H 8.064 8.064 7.651 0.413 RESID 91 (P): HA 4.932 4.932 4.742 0.190 RESID 91 (P): C 171.019 171.019 176.178 -5.159 RESID 91 (P): CA 58.994 58.994 63.736 -4.742 RESID 91 (P): CB 26.493 26.493 32.560 -6.067 RESID 92 (A): N 119.893 119.893 121.879 -1.986 RESID 92 (A): HA 3.451 3.451 4.801 -1.350 RESID 92 (A): C 176.477 176.477 175.770 0.707 RESID 92 (A): CA 49.567 49.567 51.780 -2.213 RESID 92 (A): CB 15.801 15.801 21.590 -5.789 RESID 92 (A): H 7.278 7.278 7.922 -0.644 RESID 93 (T): N 112.992 112.992 110.961 2.031 RESID 93 (T): HA 4.462 4.462 4.710 -0.248 RESID 93 (T): CA 66.871 66.871 59.130 7.741 RESID 93 (T): CB 64.362 64.362 68.394 -4.032 RESID 93 (T): H 6.861 6.861 8.362 -1.501 RESID 94 (P): HA 3.866 3.866 4.250 -0.384 RESID 94 (P): CA 63.021 63.021 63.133 -0.112 RESID 94 (P): CB 29.279 29.279 31.626 -2.347 RESID 95 (I): N 111.298 111.298 119.229 -7.931 RESID 95 (I): HA 3.623 3.623 4.310 -0.687 RESID 95 (I): C 174.264 174.264 175.447 -1.183 RESID 95 (I): CA 57.448 57.448 59.436 -1.988 RESID 95 (I): CB 31.929 31.929 36.443 -4.513 RESID 95 (I): H 7.974 7.974 7.666 0.308 RESID 96 (K): N 123.045 123.045 120.446 2.599 RESID 96 (K): HA 3.112 3.112 4.500 -1.388 RESID 96 (K): C 174.590 174.590 177.585 -2.995 RESID 96 (K): CA 57.145 57.145 56.870 0.275 RESID 96 (K): CB 28.845 28.845 33.583 -4.738 RESID 96 (K): H 6.958 6.958 7.851 -0.893 RESID 97 (T): N 113.412 113.412 116.279 -2.867 RESID 97 (T): HA 3.461 3.461 4.051 -0.590 RESID 97 (T): C 173.247 173.247 175.965 -2.718 RESID 97 (T): CA 62.809 62.809 65.729 -2.920 RESID 97 (T): CB 65.654 65.654 68.476 -2.822 RESID 97 (T): H 6.366 6.366 8.152 -1.786 RESID 98 (L): N 121.201 121.201 122.581 -1.380 RESID 98 (L): HA 3.634 3.634 4.104 -0.470 RESID 98 (L): C 174.590 174.590 178.239 -3.649 RESID 98 (L): CA 55.621 55.621 57.655 -2.034 RESID 98 (L): CB 39.895 39.895 40.769 -0.874 RESID 98 (L): H 7.554 7.554 8.138 -0.584 RESID 99 (L): N 118.677 118.677 118.877 -0.200 RESID 99 (L): HA 3.702 3.702 3.840 -0.138 RESID 99 (L): C 177.457 177.457 178.904 -1.447 RESID 99 (L): CA 55.179 55.179 57.704 -2.525 RESID 99 (L): CB 38.988 38.988 40.293 -1.305 RESID 99 (L): H 8.160 8.160 8.008 0.152 RESID 100 (D): N 118.914 118.914 116.715 2.199 RESID 100 (D): HA 4.229 4.229 4.375 -0.146 RESID 100 (D): C 176.585 176.585 178.749 -2.164 RESID 100 (D): CA 54.516 54.516 56.967 -2.451 RESID 100 (D): CB 37.579 37.579 40.516 -2.937 RESID 100 (D): H 7.872 7.872 8.375 -0.503 RESID 101 (Q): N 118.135 118.135 117.861 0.274 RESID 101 (Q): HA 4.160 4.160 4.223 -0.063 RESID 101 (Q): C 174.601 174.601 178.108 -3.507 RESID 101 (Q): CA 54.960 54.960 58.033 -3.073 RESID 101 (Q): CB 25.550 25.550 29.119 -3.569 RESID 101 (Q): H 7.673 7.673 7.695 -0.022 RESID 102 (M): N 118.420 118.420 115.933 2.487 RESID 102 (M): HA 3.826 3.826 4.603 -0.777 RESID 102 (M): C 172.780 172.780 176.633 -3.853 RESID 102 (M): CA 53.428 53.428 55.619 -2.191 RESID 102 (M): CB 31.221 31.221 31.227 -0.006 RESID 102 (M): H 7.462 7.462 7.517 -0.055 RESID 103 (K): N 116.066 116.066 120.593 -4.527 RESID 103 (K): HA 3.920 3.920 4.102 -0.182 RESID 103 (K): C 173.922 173.922 177.257 -3.335 RESID 103 (K): CA 56.282 56.282 58.737 -2.455 RESID 103 (K): CB 29.491 29.491 31.977 -2.486 RESID 103 (K): H 6.875 6.875 7.511 -0.636 RESID 104 (N): N 114.987 114.987 116.667 -1.680 RESID 104 (N): HA 4.741 4.741 5.057 -0.316 RESID 104 (N): C 172.587 172.587 174.656 -2.069 RESID 104 (N): CA 50.469 50.469 52.521 -2.052 RESID 104 (N): CB 35.822 35.822 40.156 -4.334 RESID 104 (N): H 8.517 8.517 8.213 0.304 RESID 105 (Y): N 122.755 122.755 121.802 0.953 RESID 105 (Y): HA 4.575 4.575 4.490 0.085 RESID 105 (Y): C 174.260 174.260 175.497 -1.237 RESID 105 (Y): CA 55.493 55.493 58.132 -2.639 RESID 105 (Y): CB 36.064 36.064 38.873 -2.809 RESID 105 (Y): H 8.287 8.287 8.349 -0.062 RESID 106 (R): N 128.905 128.905 123.003 5.902 RESID 106 (R): HA 4.273 4.273 4.335 -0.062 RESID 106 (R): CA 53.021 53.021 55.114 -2.093 RESID 106 (R): CB 28.130 28.130 30.570 -2.440 RESID 106 (R): H 8.841 8.841 8.797 0.044 RESID 107 (G): CA 42.497 42.497 45.514 -3.017 RESID 108 (E): N 116.989 116.989 121.007 -4.018 RESID 108 (E): HA 4.631 4.631 4.885 -0.254 RESID 108 (E): CA 53.676 53.676 55.194 -1.518 RESID 108 (E): CB 30.402 30.402 33.657 -3.255 RESID 108 (E): H 7.536 7.536 8.171 -0.635 RESID 109 (V): N 123.416 123.416 118.644 4.772 RESID 109 (V): HA 5.321 5.321 5.259 0.062 RESID 109 (V): CA 57.443 57.443 60.938 -3.495 RESID 109 (V): CB 32.661 32.661 36.224 -3.563 RESID 109 (V): H 8.955 8.955 8.414 0.541 RESID 110 (A): N 127.975 127.975 126.296 1.679 RESID 110 (A): HA 4.677 4.677 5.191 -0.514 RESID 110 (A): CA 47.441 47.441 49.529 -2.087 RESID 110 (A): CB 18.416 18.416 21.883 -3.467 RESID 110 (A): H 8.860 8.860 8.664 0.196 RESID 111 (S): N 110.482 110.482 114.495 -4.013 RESID 111 (S): HA 5.502 5.502 5.338 0.164 RESID 111 (S): CA 51.630 51.630 56.837 -5.207 RESID 111 (S): CB 62.267 62.267 64.558 -2.291 RESID 111 (S): H 7.484 7.484 8.069 -0.585 RESID 112 (F): N 125.082 125.082 121.491 3.591 RESID 112 (F): HA 6.448 6.448 5.529 0.919 RESID 112 (F): CA 50.434 50.434 54.791 -4.357 RESID 112 (F): CB 40.500 40.500 39.224 1.276 RESID 112 (F): H 8.025 8.025 8.627 -0.602 RESID 113 (F): N 115.872 115.872 122.053 -6.181 RESID 113 (F): HA 5.924 5.924 5.165 0.759 RESID 113 (F): C 173.293 173.293 176.068 -2.775 RESID 113 (F): CA 50.468 50.468 55.659 -5.191 RESID 113 (F): CB 38.393 38.393 38.990 -0.597 RESID 113 (F): H 7.391 7.391 7.472 -0.081 RESID 114 (T): N 108.721 108.721 114.532 -5.811 RESID 114 (T): HA 4.933 4.933 4.915 0.018 RESID 114 (T): C 171.891 171.891 174.144 -2.253 RESID 114 (T): CA 56.815 56.815 60.591 -3.776 RESID 114 (T): CB 67.899 67.899 68.469 -0.570 RESID 114 (T): H 7.951 7.951 8.406 -0.455 RESID 115 (S): N 115.159 115.159 116.778 -1.619 RESID 115 (S): HA 4.608 4.608 4.659 -0.051 RESID 115 (S): C 171.403 171.403 173.058 -1.655 RESID 115 (S): CA 55.570 55.570 58.138 -2.568 RESID 115 (S): CB 61.418 61.418 65.623 -4.205 RESID 115 (S): H 8.229 8.229 7.910 0.319 RESID 116 (A): N 127.211 127.211 126.925 0.286 RESID 116 (A): HA 4.456 4.456 4.744 -0.288 RESID 116 (A): C 175.758 175.758 176.418 -0.660 RESID 116 (A): CA 49.816 49.816 52.098 -2.282 RESID 116 (A): CB 16.831 16.831 20.323 -3.492 RESID 116 (A): H 8.813 8.813 8.305 0.508 RESID 117 (G): N 108.099 108.099 111.332 -3.233 RESID 117 (G): C 171.805 171.805 174.727 -2.922 RESID 117 (G): CA 42.869 42.869 46.461 -3.592 RESID 117 (G): H 8.685 8.685 9.029 -0.344 RESID 118 (T): N 111.284 111.284 113.887 -2.603 RESID 118 (T): HA 4.343 4.343 4.344 -0.001 RESID 118 (T): C 171.769 171.769 173.360 -1.591 RESID 118 (T): CA 58.933 58.933 62.642 -3.709 RESID 118 (T): CB 67.304 67.304 69.565 -2.261 RESID 118 (T): H 7.998 7.998 8.040 -0.042 RESID 119 (N): N 120.253 120.253 119.319 0.934 RESID 119 (N): HA 4.703 4.703 4.840 -0.137 RESID 119 (N): C 172.353 172.353 173.818 -1.465 RESID 119 (N): CA 50.228 50.228 53.602 -3.374 RESID 119 (N): CB 35.376 35.376 39.873 -4.497 RESID 119 (N): H 8.381 8.381 7.897 0.484 RESID 120 (H): HA 4.086 4.086 4.351 -0.265 RESID 120 (H): C 173.395 173.395 175.930 -2.535 RESID 120 (H): CA 55.139 55.139 56.970 -1.831 RESID 120 (H): CB 28.422 28.422 31.381 -2.959 RESID 121 (K): N 119.527 119.527 121.072 -1.545 RESID 121 (K): HA 3.780 3.780 3.627 0.153 RESID 121 (K): C 176.053 176.053 177.835 -1.782 RESID 121 (K): CA 56.963 56.963 58.505 -1.542 RESID 121 (K): CB 29.660 29.660 31.618 -1.958 RESID 121 (K): H 8.106 8.106 8.353 -0.247 RESID 122 (A): N 121.585 121.585 121.798 -0.213 RESID 122 (A): HA 3.721 3.721 3.774 -0.053 RESID 122 (A): C 175.128 175.128 179.289 -4.161 RESID 122 (A): CA 51.591 51.591 54.481 -2.890 RESID 122 (A): CB 15.704 15.704 17.773 -2.069 RESID 122 (A): H 7.702 7.702 7.903 -0.201 RESID 123 (Y): N 118.803 118.803 119.932 -1.129 RESID 123 (Y): HA 3.366 3.366 4.054 -0.688 RESID 123 (Y): CA 60.091 60.091 61.871 -1.780 RESID 123 (Y): CB 35.102 35.102 38.064 -2.962 RESID 123 (Y): H 7.366 7.366 7.855 -0.489 RESID 124 (V): N 117.530 117.530 118.218 -0.688 RESID 124 (V): HA 3.199 3.199 3.610 -0.411 RESID 124 (V): C 175.375 175.375 178.067 -2.692 RESID 124 (V): CA 64.583 64.583 67.047 -2.464 RESID 124 (V): CB 29.203 29.203 31.347 -2.144 RESID 124 (V): H 7.757 7.757 7.586 0.171 RESID 125 (S): N 114.023 114.023 115.351 -1.328 RESID 125 (S): HA 4.035 4.035 3.963 0.072 RESID 125 (S): C 174.636 174.636 176.411 -1.775 RESID 125 (S): CA 58.885 58.885 61.943 -3.058 RESID 125 (S): CB 59.666 59.666 62.968 -3.301 RESID 125 (S): H 7.622 7.622 7.350 0.272 RESID 126 (H): N 119.457 119.457 120.385 -0.928 RESID 126 (H): HA 4.196 4.196 4.018 0.178 RESID 126 (H): C 172.942 172.942 177.455 -4.513 RESID 126 (H): CA 54.918 54.918 58.537 -3.619 RESID 126 (H): CB 26.079 26.079 29.222 -3.143 RESID 126 (H): H 8.067 8.067 8.119 -0.052 RESID 127 (F): N 120.628 120.628 121.127 -0.499 RESID 127 (F): HA 3.199 3.199 3.949 -0.750 RESID 127 (F): C 173.515 173.515 176.960 -3.445 RESID 127 (F): CA 60.681 60.681 59.884 0.797 RESID 127 (F): CB 36.367 36.367 38.529 -2.162 RESID 127 (F): H 9.083 9.083 8.571 0.512 RESID 128 (N): N 114.858 114.858 116.939 -2.081 RESID 128 (N): HA 4.078 4.078 4.048 0.030 RESID 128 (N): C 175.338 175.338 177.328 -1.990 RESID 128 (N): CA 54.250 54.250 56.201 -1.951 RESID 128 (N): CB 36.021 36.021 38.202 -2.181 RESID 128 (N): H 7.858 7.858 8.132 -0.274 RESID 129 (E): N 119.811 119.811 117.758 2.053 RESID 129 (E): HA 4.041 4.041 4.222 -0.181 RESID 129 (E): C 176.941 176.941 178.447 -1.506 RESID 129 (E): CA 56.632 56.632 58.108 -1.476 RESID 129 (E): CB 26.938 26.938 29.535 -2.596 RESID 129 (E): H 7.569 7.569 7.842 -0.273 RESID 130 (W): N 120.585 120.585 118.379 2.206 RESID 130 (W): HA 4.472 4.472 4.708 -0.236 RESID 130 (W): C 174.262 174.262 176.795 -2.533 RESID 130 (W): CA 54.673 54.673 56.734 -2.061 RESID 130 (W): CB 26.956 26.956 29.757 -2.801 RESID 130 (W): H 7.964 7.964 7.716 0.248 RESID 131 (A): N 120.522 120.522 119.089 1.433 RESID 131 (A): HA 3.947 3.947 4.409 -0.462 RESID 131 (A): C 172.489 172.489 175.669 -3.180 RESID 131 (A): CA 48.580 48.580 51.325 -2.745 RESID 131 (A): CB 16.539 16.539 19.541 -3.002 RESID 131 (A): H 8.114 8.114 7.646 0.468 RESID 132 (D): N 117.666 117.666 120.433 -2.767 RESID 132 (D): HA 4.206 4.206 4.302 -0.096 RESID 132 (D): C 173.779 173.779 176.310 -2.531 RESID 132 (D): CA 54.313 54.313 55.041 -0.728 RESID 132 (D): CB 39.456 39.456 39.890 -0.434 RESID 132 (D): H 6.768 6.768 7.849 -1.081 RESID 133 (G): N 114.922 114.922 112.355 2.567 RESID 133 (G): C 172.101 172.101 173.881 -1.780 RESID 133 (G): CA 42.509 42.509 45.137 -2.628 RESID 133 (G): H 8.645 8.645 7.862 0.783 RESID 134 (L): N 120.101 120.101 120.911 -0.810 RESID 134 (L): HA 4.462 4.462 4.591 -0.129 RESID 134 (L): C 174.098 174.098 175.801 -1.703 RESID 134 (L): CA 51.084 51.084 53.145 -2.061 RESID 134 (L): CB 40.509 40.509 42.693 -2.184 RESID 134 (L): H 8.049 8.049 7.420 0.629 RESID 135 (N): N 119.258 119.258 119.304 -0.046 RESID 135 (N): HA 4.639 4.639 4.720 -0.081 RESID 135 (N): C 170.564 170.564 174.986 -4.422 RESID 135 (N): CA 49.253 49.253 53.533 -4.280 RESID 135 (N): CB 33.618 33.618 39.549 -5.931 RESID 135 (N): H 8.567 8.567 8.370 0.197 RESID 136 (V): N 125.460 125.460 120.094 5.366 RESID 136 (V): HA 4.596 4.596 4.528 0.068 RESID 136 (V): C 175.318 175.318 175.650 -0.332 RESID 136 (V): CA 58.722 58.722 61.809 -3.087 RESID 136 (V): CB 29.299 29.299 34.478 -5.179 RESID 136 (V): H 7.660 7.660 8.373 -0.713 RESID 137 (I): N 122.021 122.021 121.739 0.282 RESID 137 (I): HA 4.428 4.428 4.840 -0.412 RESID 137 (I): C 173.943 173.943 175.026 -1.083 RESID 137 (I): CA 58.958 58.958 59.807 -0.849 RESID 137 (I): CB 36.169 36.169 39.039 -2.870 RESID 137 (I): H 9.151 9.151 9.089 0.062 RESID 138 (G): N 108.192 108.192 108.293 -0.101 RESID 138 (G): CA 43.494 43.494 45.985 -2.491 RESID 138 (G): H 6.675 6.675 7.588 -0.913 RESID 139 (V): N 119.673 119.673 121.618 -1.945 RESID 139 (V): HA 5.320 5.320 5.135 0.185 RESID 139 (V): C 172.291 172.291 175.558 -3.267 RESID 139 (V): CA 58.209 58.209 61.616 -3.407 RESID 139 (V): CB 32.639 32.639 33.350 -0.711 RESID 139 (V): H 8.158 8.158 8.652 -0.494 RESID 140 (A): N 127.104 127.104 130.618 -3.514 RESID 140 (A): HA 4.596 4.596 4.890 -0.294 RESID 140 (A): C 171.057 171.057 174.599 -3.542 RESID 140 (A): CA 48.883 48.883 50.752 -1.869 RESID 140 (A): CB 21.428 21.428 22.476 -1.048 RESID 140 (A): H 9.145 9.145 8.320 0.825 RESID 141 (R): N 118.828 118.828 119.713 -0.885 RESID 141 (R): HA 2.740 2.740 3.829 -1.089 RESID 141 (R): C 173.524 173.524 176.832 -3.308 RESID 141 (R): CA 51.886 51.886 54.495 -2.608 RESID 141 (R): CB 28.454 28.454 30.753 -2.299 RESID 141 (R): H 7.759 7.759 8.132 -0.373 RESID 142 (D): N 125.557 125.557 122.402 3.155 RESID 142 (D): HA 3.779 3.779 4.298 -0.519 RESID 142 (D): C 169.292 169.292 175.543 -6.251 RESID 142 (D): CA 53.622 53.622 57.136 -3.514 RESID 142 (D): CB 37.080 37.080 40.065 -2.985 RESID 142 (D): H 9.087 9.087 8.620 0.467 RESID 143 (D): N 119.094 119.094 115.391 3.703 RESID 143 (D): HA 4.254 4.254 4.586 -0.332 RESID 143 (D): C 175.557 175.557 176.166 -0.609 RESID 143 (D): CA 49.079 49.079 53.479 -4.400 RESID 143 (D): CB 36.442 36.442 40.579 -4.137 RESID 143 (D): H 8.175 8.175 7.971 0.204 RESID 144 (S): N 115.438 115.438 116.885 -1.447 RESID 144 (S): HA 3.745 3.745 4.103 -0.358 RESID 144 (S): C 172.820 172.820 174.698 -1.878 RESID 144 (S): CA 59.336 59.336 61.096 -1.760 RESID 144 (S): CB 60.839 60.839 63.289 -2.450 RESID 144 (S): H 7.742 7.742 8.179 -0.437 RESID 145 (E): N 119.631 119.631 120.240 -0.609 RESID 145 (E): HA 4.319 4.319 4.245 0.074 RESID 145 (E): C 171.927 171.927 174.698 -2.771 RESID 145 (E): CA 52.084 52.084 55.254 -3.170 RESID 145 (E): CB 26.774 26.774 30.586 -3.812 RESID 145 (E): H 7.924 7.924 7.879 0.045 RESID 146 (V): N 118.791 118.791 120.901 -2.110 RESID 146 (V): HA 2.956 2.956 3.619 -0.663 RESID 146 (V): C 174.582 174.582 176.648 -2.066 RESID 146 (V): CA 64.078 64.078 64.074 0.004 RESID 146 (V): CB 29.140 29.140 32.471 -3.331 RESID 146 (V): H 6.393 6.393 8.157 -1.764 RESID 147 (D): N 119.410 119.410 119.328 0.082 RESID 147 (D): HA 4.070 4.070 4.392 -0.322 RESID 147 (D): C 174.774 174.774 176.590 -1.816 RESID 147 (D): CA 54.322 54.322 56.330 -2.008 RESID 147 (D): CB 37.204 37.204 40.697 -3.493 RESID 147 (D): H 8.393 8.393 8.687 -0.294 RESID 148 (K): N 119.422 119.422 115.032 4.390 RESID 148 (K): HA 3.951 3.951 4.340 -0.389 RESID 148 (K): C 176.410 176.410 176.711 -0.301 RESID 148 (K): CA 55.736 55.736 56.870 -1.134 RESID 148 (K): CB 29.576 29.576 32.273 -2.697 RESID 148 (K): H 7.078 7.078 7.575 -0.497 RESID 149 (W): N 118.168 118.168 120.573 -2.405 RESID 149 (W): HA 4.601 4.601 4.971 -0.370 RESID 149 (W): C 174.199 174.199 175.685 -1.486 RESID 149 (W): CA 53.795 53.795 54.910 -1.115 RESID 149 (W): CB 27.011 27.011 28.345 -1.334 RESID 149 (W): H 7.914 7.914 7.415 0.499 RESID 150 (S): N 109.636 109.636 111.109 -1.473 RESID 150 (S): HA 4.242 4.242 4.666 -0.424 RESID 150 (S): C 170.173 170.173 174.817 -4.644 RESID 150 (S): CA 56.912 56.912 58.229 -1.317 RESID 150 (S): CB 62.087 62.087 64.491 -2.404 RESID 150 (S): H 7.814 7.814 7.999 -0.185 N HA C CA CB H RESID 3 (A): 0.181 -0.177 -1.033 -2.188 -3.901 -0.278 RESID 4 (K): -1.170 -0.180 -1.256 -1.763 -1.730 0.043 RESID 5 (K): 8.001 -0.144 -0.599 0.062 -6.261 1.564 RESID 6 (T): 10.926 0.242 -3.538 -0.960 -4.124 0.173 RESID 7 (L): 5.193 -0.234 ----- -3.902 -4.847 0.179 RESID 8 (I): 1.290 0.353 ----- -3.856 -1.635 0.328 RESID 9 (L): -2.955 0.516 ----- -3.421 2.780 0.383 RESID 10 (Y): -9.607 0.496 ----- -1.897 -2.801 -0.831 RESID 11 (Y): -1.830 -0.080 ----- -3.027 -1.503 -0.237 RESID 14 (S): ----- ----- ----- -3.676 -2.142 ----- RESID 15 (G): -0.301 ----- ----- -1.330 ----- -0.916 RESID 17 (T): ----- -0.376 ----- 2.634 -5.331 ----- RESID 18 (K): ----- -0.526 -4.071 -2.616 -2.651 ----- RESID 19 (K): -1.463 0.092 -1.728 -2.595 -1.695 -0.459 RESID 20 (M): -0.123 0.423 -4.080 -6.207 -5.315 -0.275 RESID 21 (A): 1.243 -0.292 -2.820 -2.598 -1.557 1.372 RESID 22 (E): -0.439 -0.373 -2.859 -2.291 -2.779 -0.118 RESID 23 (K): 2.966 -0.233 -1.878 -2.342 -2.896 -0.347 RESID 24 (I): 2.054 -0.383 -3.487 -1.509 -2.820 0.688 RESID 25 (N): 0.171 -0.238 -3.697 -3.523 -0.341 -0.129 RESID 26 (S): -2.563 -0.356 -2.707 -2.216 -2.792 -0.504 RESID 27 (E): 0.795 -0.311 -1.749 -1.864 -3.991 -0.260 RESID 28 (I): -1.404 -0.035 -2.283 -2.675 -5.468 -0.053 RESID 29 (K): 1.945 -0.225 -2.297 -1.611 -3.348 -0.188 RESID 30 (D): -3.283 0.067 -3.235 -1.823 -3.523 0.104 RESID 31 (S): -0.214 0.218 -2.977 -3.896 -1.841 0.378 RESID 32 (E): 1.623 0.048 -3.601 -3.151 -2.930 -0.004 RESID 33 (L): 9.099 -0.189 -2.195 -1.993 -1.759 0.216 RESID 34 (K): 5.086 -0.028 -4.662 -2.482 -2.972 0.141 RESID 35 (E): -0.912 -1.047 -3.001 -1.726 -0.742 -0.260 RESID 36 (V): 0.878 -0.038 -4.741 -3.754 -2.241 0.004 RESID 37 (K): 2.666 0.071 ----- -2.413 -2.566 -1.058 RESID 38 (V): -2.000 -0.063 -1.961 -3.111 -1.645 -0.000 RESID 39 (S): -0.078 -0.259 -1.402 -2.199 -3.316 0.189 RESID 40 (E): 5.613 -0.058 -1.297 -1.075 -2.659 0.626 RESID 41 (G): 5.391 ----- ----- -2.353 ----- 0.548 RESID 44 (D): 2.113 ----- ----- ----- 1.258 -0.552 RESID 45 (A): ----- -0.308 ----- 0.095 -4.694 ----- RESID 47 (M): ----- ----- ----- -0.843 -7.508 ----- RESID 48 (Y): -1.788 -0.070 -3.308 -1.850 -2.669 -0.838 RESID 49 (K): -6.230 ----- ----- ----- ----- -0.164 RESID 50 (T): 0.535 ----- ----- ----- -2.087 -0.662 RESID 51 (S): -0.195 -1.093 -2.809 -2.643 -3.920 0.177 RESID 54 (A): -3.054 -0.609 ----- -0.487 -3.643 -0.267 RESID 55 (L): -0.142 -0.447 ----- -0.730 -3.551 0.189 RESID 58 (I): ----- -0.297 ----- -0.683 -2.743 ----- RESID 59 (Q): -2.157 -0.170 ----- -2.040 -0.608 -0.219 RESID 60 (G): -2.105 ----- ----- -2.435 ----- -0.660 RESID 61 (N): -0.026 -0.173 ----- -2.174 -2.844 0.011 RESID 64 (F): 6.195 -0.444 ----- -3.521 -4.072 0.475 RESID 65 (P): ----- -0.176 -2.526 -2.919 -2.966 ----- RESID 66 (E): -1.389 0.002 -3.444 -2.759 -2.609 -0.144 RESID 67 (I): -0.960 0.536 -3.106 -3.482 -1.078 0.371 RESID 68 (Q): 2.566 -0.182 -2.102 -2.651 -6.008 0.190 RESID 69 (L): 4.327 -0.171 -2.617 -2.481 -2.081 -0.309 RESID 70 (D): 1.421 -0.134 ----- -2.404 -2.694 -0.117 RESID 71 (N): -2.047 -0.358 -2.848 -1.270 -2.638 -0.086 RESID 72 (I): -0.513 0.038 -3.285 -4.247 0.264 0.053 RESID 73 (D): -1.889 0.048 -2.552 -4.276 -4.175 -0.218 RESID 74 (Y): -0.802 -0.474 -3.251 -1.305 -3.524 -0.589 RESID 75 (N): -4.290 0.308 -3.469 -2.179 -2.470 -0.637 RESID 76 (N): 1.661 -0.222 -3.438 -2.120 -2.993 -0.102 RESID 77 (Y): -1.379 -0.320 -1.775 -2.076 -3.983 0.229 RESID 78 (D): 0.391 -0.437 -2.983 0.322 -1.776 0.705 RESID 79 (L): 3.719 0.140 -3.694 -3.238 -2.924 0.222 RESID 80 (I): 1.986 0.094 -2.705 -2.708 -3.801 -0.289 RESID 81 (L): 1.432 -0.168 -2.709 -3.920 -3.363 0.282 RESID 82 (I): -0.841 -0.345 -1.616 -2.942 -3.597 0.308 RESID 83 (G): 8.013 ----- ----- -2.357 ----- 1.590 RESID 84 (S): 1.691 0.417 ----- -4.991 -1.580 0.038 RESID 85 (P): ----- 0.515 -2.167 -2.808 -1.776 ----- RESID 86 (V): -0.641 -0.119 -1.652 -2.021 -4.739 0.230 RESID 87 (W): 1.473 0.248 -1.251 -7.374 -3.926 1.166 RESID 88 (S): 4.900 -0.760 -1.484 -1.946 -5.612 1.233 RESID 89 (G): -9.252 ----- ----- -3.812 ----- -1.004 RESID 90 (Y): 5.111 -0.776 ----- 0.380 -0.260 0.413 RESID 91 (P): ----- 0.190 -5.159 -4.742 -6.067 ----- RESID 92 (A): -1.986 -1.350 0.707 -2.213 -5.789 -0.644 RESID 93 (T): 2.031 -0.248 ----- 7.741 -4.032 -1.501 RESID 94 (P): ----- -0.384 ----- -0.112 -2.347 ----- RESID 95 (I): -7.931 -0.687 -1.183 -1.988 -4.513 0.308 RESID 96 (K): 2.599 -1.388 -2.995 0.275 -4.738 -0.893 RESID 97 (T): -2.867 -0.590 -2.718 -2.920 -2.822 -1.786 RESID 98 (L): -1.380 -0.470 -3.649 -2.034 -0.874 -0.584 RESID 99 (L): -0.200 -0.138 -1.447 -2.525 -1.305 0.152 RESID 100 (D): 2.199 -0.146 -2.164 -2.451 -2.937 -0.503 RESID 101 (Q): 0.274 -0.063 -3.507 -3.073 -3.569 -0.022 RESID 102 (M): 2.487 -0.777 -3.853 -2.191 -0.006 -0.055 RESID 103 (K): -4.527 -0.182 -3.335 -2.455 -2.486 -0.636 RESID 104 (N): -1.680 -0.316 -2.069 -2.052 -4.334 0.304 RESID 105 (Y): 0.953 0.085 -1.237 -2.639 -2.809 -0.062 RESID 106 (R): 5.902 -0.062 ----- -2.093 -2.440 0.044 RESID 107 (G): ----- ----- ----- -3.017 ----- ----- RESID 108 (E): -4.018 -0.254 ----- -1.518 -3.255 -0.635 RESID 109 (V): 4.772 0.062 ----- -3.495 -3.563 0.541 RESID 110 (A): 1.679 -0.514 ----- -2.087 -3.467 0.196 RESID 111 (S): -4.013 0.164 ----- -5.207 -2.291 -0.585 RESID 112 (F): 3.591 0.919 ----- -4.357 1.276 -0.602 RESID 113 (F): -6.181 0.759 -2.775 -5.191 -0.597 -0.081 RESID 114 (T): -5.811 0.018 -2.253 -3.776 -0.570 -0.455 RESID 115 (S): -1.619 -0.051 -1.655 -2.568 -4.205 0.319 RESID 116 (A): 0.286 -0.288 -0.660 -2.282 -3.492 0.508 RESID 117 (G): -3.233 ----- -2.922 -3.592 ----- -0.344 RESID 118 (T): -2.603 -0.001 -1.591 -3.709 -2.261 -0.042 RESID 119 (N): 0.934 -0.137 -1.465 -3.374 -4.497 0.484 RESID 120 (H): ----- -0.265 -2.535 -1.831 -2.959 ----- RESID 121 (K): -1.545 0.153 -1.782 -1.542 -1.958 -0.247 RESID 122 (A): -0.213 -0.053 -4.161 -2.890 -2.069 -0.201 RESID 123 (Y): -1.129 -0.688 ----- -1.780 -2.962 -0.489 RESID 124 (V): -0.688 -0.411 -2.692 -2.464 -2.144 0.171 RESID 125 (S): -1.328 0.072 -1.775 -3.058 -3.301 0.272 RESID 126 (H): -0.928 0.178 -4.513 -3.619 -3.143 -0.052 RESID 127 (F): -0.499 -0.750 -3.445 0.797 -2.162 0.512 RESID 128 (N): -2.081 0.030 -1.990 -1.951 -2.181 -0.274 RESID 129 (E): 2.053 -0.181 -1.506 -1.476 -2.596 -0.273 RESID 130 (W): 2.206 -0.236 -2.533 -2.061 -2.801 0.248 RESID 131 (A): 1.433 -0.462 -3.180 -2.745 -3.002 0.468 RESID 132 (D): -2.767 -0.096 -2.531 -0.728 -0.434 -1.081 RESID 133 (G): 2.567 ----- -1.780 -2.628 ----- 0.783 RESID 134 (L): -0.810 -0.129 -1.703 -2.061 -2.184 0.629 RESID 135 (N): -0.046 -0.081 -4.422 -4.280 -5.931 0.197 RESID 136 (V): 5.366 0.068 -0.332 -3.087 -5.179 -0.713 RESID 137 (I): 0.282 -0.412 -1.083 -0.849 -2.870 0.062 RESID 138 (G): -0.101 ----- ----- -2.491 ----- -0.913 RESID 139 (V): -1.945 0.185 -3.267 -3.407 -0.711 -0.494 RESID 140 (A): -3.514 -0.294 -3.542 -1.869 -1.048 0.825 RESID 141 (R): -0.885 -1.089 -3.308 -2.608 -2.299 -0.373 RESID 142 (D): 3.155 -0.519 -6.251 -3.514 -2.985 0.467 RESID 143 (D): 3.703 -0.332 -0.609 -4.400 -4.137 0.204 RESID 144 (S): -1.447 -0.358 -1.878 -1.760 -2.450 -0.437 RESID 145 (E): -0.609 0.074 -2.771 -3.170 -3.812 0.045 RESID 146 (V): -2.110 -0.663 -2.066 0.004 -3.331 -1.764 RESID 147 (D): 0.082 -0.322 -1.816 -2.008 -3.493 -0.294 RESID 148 (K): 4.390 -0.389 -0.301 -1.134 -2.697 -0.497 RESID 149 (W): -2.405 -0.370 -1.486 -1.115 -1.334 0.499 RESID 150 (S): -1.473 -0.424 -4.644 -1.317 -2.404 -0.185 DATA CS_STAT_INFO N RMS: 3.357 ppm Count: 124 Average Difference: -0.185 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 123 Average Difference: 0.193 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 2.799 ppm Count: 98 Average Difference: 2.549 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 2.830 ppm Count: 134 Average Difference: 2.331 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 3.259 ppm Count: 127 Average Difference: 2.850 +/- 1.588 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 124 Average Difference: 0.060 +/- 0.573 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.596 -0.180 RESID 2 (M): CA 52.847 52.847 55.094 -2.247 RESID 2 (M): CB 30.672 30.672 32.067 -1.395 RESID 3 (A): N 125.563 125.563 127.072 -1.509 RESID 3 (A): HA 4.372 4.372 4.484 -0.112 RESID 3 (A): C 174.728 174.728 175.493 -0.765 RESID 3 (A): CA 49.348 49.348 52.134 -2.786 RESID 3 (A): CB 16.935 16.935 20.550 -3.615 RESID 3 (A): H 8.342 8.342 8.404 -0.062 RESID 4 (K): N 121.767 121.767 125.174 -3.407 RESID 4 (K): HA 4.230 4.230 4.457 -0.227 RESID 4 (K): C 174.577 174.577 175.639 -1.062 RESID 4 (K): CA 53.989 53.989 55.903 -1.914 RESID 4 (K): CB 31.555 31.555 33.273 -1.718 RESID 4 (K): H 8.500 8.500 8.308 0.192 RESID 5 (K): N 129.654 129.654 123.135 6.519 RESID 5 (K): HA 4.526 4.526 4.754 -0.228 RESID 5 (K): C 174.731 174.731 175.467 -0.736 RESID 5 (K): CA 54.746 54.746 55.026 -0.281 RESID 5 (K): CB 29.894 29.894 36.142 -6.248 RESID 5 (K): H 10.035 10.035 8.521 1.514 RESID 6 (T): N 126.212 126.212 116.775 9.437 RESID 6 (T): HA 5.654 5.654 4.905 0.749 RESID 6 (T): C 169.897 169.897 172.722 -2.825 RESID 6 (T): CA 60.647 60.647 62.384 -1.737 RESID 6 (T): CB 68.152 68.152 70.328 -2.176 RESID 6 (T): H 8.557 8.557 8.451 0.106 RESID 7 (L): N 130.776 130.776 128.592 2.184 RESID 7 (L): HA 4.619 4.619 4.827 -0.208 RESID 7 (L): CA 50.096 50.096 53.291 -3.195 RESID 7 (L): CB 41.043 41.043 44.589 -3.546 RESID 7 (L): H 8.610 8.610 8.527 0.083 RESID 8 (I): N 127.175 127.175 123.194 3.981 RESID 8 (I): HA 4.856 4.856 4.604 0.252 RESID 8 (I): CA 57.392 57.392 60.631 -3.239 RESID 8 (I): CB 36.864 36.864 40.291 -3.427 RESID 8 (I): H 9.263 9.263 8.057 1.206 RESID 9 (L): N 127.117 127.117 128.473 -1.356 RESID 9 (L): HA 5.696 5.696 5.303 0.393 RESID 9 (L): CA 49.952 49.952 53.559 -3.607 RESID 9 (L): CB 43.827 43.827 43.645 0.181 RESID 9 (L): H 9.262 9.262 8.728 0.534 RESID 10 (Y): N 113.544 113.544 120.767 -7.223 RESID 10 (Y): HA 5.531 5.531 4.974 0.557 RESID 10 (Y): CA 52.829 52.829 55.095 -2.266 RESID 10 (Y): CB 38.615 38.615 38.256 0.359 RESID 10 (Y): H 7.425 7.425 8.144 -0.719 RESID 11 (Y): N 121.235 121.235 125.774 -4.539 RESID 11 (Y): HA 4.810 4.810 4.809 0.001 RESID 11 (Y): CA 53.889 53.889 57.967 -4.078 RESID 11 (Y): CB 40.467 40.467 37.360 3.107 RESID 11 (Y): H 7.781 7.781 7.985 -0.204 RESID 14 (S): CA 54.675 54.675 60.312 -5.637 RESID 14 (S): CB 61.621 61.621 62.937 -1.316 RESID 15 (G): N 110.420 110.420 108.213 2.207 RESID 15 (G): CA 43.727 43.727 46.019 -2.292 RESID 15 (G): H 7.757 7.757 7.702 0.055 RESID 17 (T): HA 4.122 4.122 4.366 -0.244 RESID 17 (T): CA 64.748 64.748 62.838 1.910 RESID 17 (T): CB 64.532 64.532 69.573 -5.041 RESID 18 (K): HA 2.918 2.918 3.787 -0.869 RESID 18 (K): C 173.812 173.812 177.443 -3.631 RESID 18 (K): CA 57.003 57.003 60.052 -3.049 RESID 18 (K): CB 29.768 29.768 32.280 -2.512 RESID 19 (K): N 116.699 116.699 114.907 1.792 RESID 19 (K): HA 3.948 3.948 4.096 -0.148 RESID 19 (K): C 177.221 177.221 177.899 -0.678 RESID 19 (K): CA 56.421 56.421 58.330 -1.909 RESID 19 (K): CB 29.634 29.634 31.569 -1.935 RESID 19 (K): H 7.476 7.476 8.471 -0.995 RESID 20 (M): N 118.946 118.946 116.582 2.364 RESID 20 (M): HA 4.474 4.474 4.586 -0.112 RESID 20 (M): C 173.826 173.826 175.234 -1.408 RESID 20 (M): CA 52.285 52.285 53.565 -1.280 RESID 20 (M): CB 26.921 26.921 32.581 -5.660 RESID 20 (M): H 7.457 7.457 7.865 -0.408 RESID 21 (A): N 123.375 123.375 122.282 1.093 RESID 21 (A): HA 3.552 3.552 3.953 -0.401 RESID 21 (A): C 176.542 176.542 178.432 -1.890 RESID 21 (A): CA 52.651 52.651 53.269 -0.618 RESID 21 (A): CB 16.282 16.282 19.583 -3.301 RESID 21 (A): H 8.549 8.549 7.819 0.730 RESID 22 (E): N 116.906 116.906 118.488 -1.582 RESID 22 (E): HA 3.673 3.673 3.860 -0.187 RESID 22 (E): C 176.658 176.658 178.895 -2.237 RESID 22 (E): CA 56.605 56.605 59.450 -2.845 RESID 22 (E): CB 26.649 26.649 29.576 -2.927 RESID 22 (E): H 8.085 8.085 8.094 -0.009 RESID 23 (K): N 123.301 123.301 118.984 4.317 RESID 23 (K): HA 3.820 3.820 3.928 -0.108 RESID 23 (K): C 177.363 177.363 179.119 -1.756 RESID 23 (K): CA 56.971 56.971 59.314 -2.343 RESID 23 (K): CB 29.531 29.531 31.732 -2.201 RESID 23 (K): H 7.703 7.703 8.034 -0.331 RESID 24 (I): N 121.894 121.894 118.841 3.053 RESID 24 (I): HA 3.296 3.296 3.589 -0.293 RESID 24 (I): C 174.944 174.944 177.753 -2.809 RESID 24 (I): CA 63.233 63.233 64.785 -1.552 RESID 24 (I): CB 34.744 34.744 37.337 -2.592 RESID 24 (I): H 8.458 8.458 7.896 0.562 RESID 25 (N): N 118.580 118.580 116.793 1.787 RESID 25 (N): HA 4.234 4.234 4.376 -0.142 RESID 25 (N): C 173.567 173.567 176.070 -2.503 RESID 25 (N): CA 52.324 52.324 55.537 -3.213 RESID 25 (N): CB 38.183 38.183 38.599 -0.416 RESID 25 (N): H 8.273 8.273 8.052 0.221 RESID 26 (S): N 112.132 112.132 113.523 -1.391 RESID 26 (S): HA 4.148 4.148 4.395 -0.247 RESID 26 (S): C 172.083 172.083 174.895 -2.812 RESID 26 (S): CA 57.865 57.865 59.932 -2.067 RESID 26 (S): CB 60.816 60.816 63.946 -3.130 RESID 26 (S): H 7.444 7.444 7.609 -0.165 RESID 27 (E): N 120.080 120.080 118.738 1.342 RESID 27 (E): HA 4.100 4.100 4.248 -0.148 RESID 27 (E): C 173.647 173.647 176.485 -2.838 RESID 27 (E): CA 54.202 54.202 56.811 -2.609 RESID 27 (E): CB 26.884 26.884 30.377 -3.493 RESID 27 (E): H 7.453 7.453 7.657 -0.204 RESID 28 (I): N 118.759 118.759 118.598 0.161 RESID 28 (I): HA 4.204 4.204 4.259 -0.055 RESID 28 (I): C 172.474 172.474 174.966 -2.492 RESID 28 (I): CA 57.747 57.747 60.067 -2.320 RESID 28 (I): CB 35.798 35.798 40.951 -5.153 RESID 28 (I): H 7.258 7.258 7.409 -0.151 RESID 29 (K): N 130.618 130.618 126.985 3.633 RESID 29 (K): HA 4.005 4.005 4.322 -0.318 RESID 29 (K): C 174.375 174.375 176.869 -2.494 RESID 29 (K): CA 55.659 55.659 56.611 -0.952 RESID 29 (K): CB 29.560 29.560 32.929 -3.369 RESID 29 (K): H 8.588 8.588 8.880 -0.292 RESID 30 (D): N 119.366 119.366 120.983 -1.617 RESID 30 (D): HA 4.402 4.402 4.313 0.089 RESID 30 (D): C 172.580 172.580 175.889 -3.309 RESID 30 (D): CA 53.624 53.624 55.361 -1.737 RESID 30 (D): CB 36.828 36.828 40.822 -3.994 RESID 30 (D): H 8.940 8.940 8.897 0.043 RESID 31 (S): N 114.035 114.035 114.550 -0.515 RESID 31 (S): HA 4.781 4.781 4.632 0.149 RESID 31 (S): C 171.136 171.136 174.574 -3.438 RESID 31 (S): CA 55.638 55.638 59.440 -3.802 RESID 31 (S): CB 62.388 62.388 64.307 -1.919 RESID 31 (S): H 8.030 8.030 7.728 0.302 RESID 32 (E): N 121.406 121.406 122.236 -0.830 RESID 32 (E): HA 4.735 4.735 4.665 0.070 RESID 32 (E): C 171.205 171.205 174.542 -3.337 RESID 32 (E): CA 52.069 52.069 54.713 -2.644 RESID 32 (E): CB 30.890 30.890 33.580 -2.690 RESID 32 (E): H 8.188 8.188 8.532 -0.344 RESID 33 (L): N 126.143 126.143 116.915 9.228 RESID 33 (L): HA 5.285 5.285 5.424 -0.139 RESID 33 (L): C 173.401 173.401 175.180 -1.779 RESID 33 (L): CA 51.334 51.334 53.192 -1.858 RESID 33 (L): CB 43.623 43.623 45.874 -2.252 RESID 33 (L): H 8.627 8.627 8.308 0.319 RESID 34 (K): N 127.122 127.122 119.327 7.795 RESID 34 (K): HA 4.599 4.599 4.815 -0.216 RESID 34 (K): C 169.644 169.644 174.464 -4.820 RESID 34 (K): CA 52.353 52.353 54.420 -2.067 RESID 34 (K): CB 34.172 34.172 37.618 -3.446 RESID 34 (K): H 9.399 9.399 9.262 0.137 RESID 35 (E): N 122.766 122.766 119.387 3.379 RESID 35 (E): HA 3.358 3.358 4.148 -0.790 RESID 35 (E): C 172.875 172.875 174.394 -1.519 RESID 35 (E): CA 52.640 52.640 55.101 -2.461 RESID 35 (E): CB 29.268 29.268 31.103 -1.835 RESID 35 (E): H 8.166 8.166 8.486 -0.320 RESID 36 (V): N 126.674 126.674 121.553 5.121 RESID 36 (V): HA 3.861 3.861 4.604 -0.743 RESID 36 (V): C 171.451 171.451 174.292 -2.841 RESID 36 (V): CA 59.537 59.537 60.801 -1.264 RESID 36 (V): CB 29.689 29.689 33.979 -4.290 RESID 36 (V): H 8.632 8.632 8.386 0.246 RESID 37 (K): N 126.181 126.181 126.588 -0.407 RESID 37 (K): HA 4.939 4.939 5.079 -0.140 RESID 37 (K): CA 52.179 52.179 54.607 -2.428 RESID 37 (K): CB 32.898 32.898 37.236 -4.338 RESID 37 (K): H 7.867 7.867 8.764 -0.897 RESID 38 (V): N 113.540 113.540 115.608 -2.068 RESID 38 (V): HA 4.686 4.686 4.750 -0.064 RESID 38 (V): C 173.633 173.633 174.861 -1.228 RESID 38 (V): CA 57.284 57.284 59.764 -2.480 RESID 38 (V): CB 31.964 31.964 34.777 -2.813 RESID 38 (V): H 8.389 8.389 8.513 -0.124 RESID 39 (S): N 118.860 118.860 120.547 -1.687 RESID 39 (S): HA 4.194 4.194 4.438 -0.244 RESID 39 (S): C 173.059 173.059 174.210 -1.151 RESID 39 (S): CA 56.227 56.227 59.244 -3.017 RESID 39 (S): CB 60.771 60.771 63.908 -3.137 RESID 39 (S): H 8.668 8.668 8.696 -0.028 RESID 40 (E): N 125.769 125.769 123.789 1.980 RESID 40 (E): HA 4.157 4.157 4.561 -0.404 RESID 40 (E): C 174.484 174.484 175.961 -1.477 RESID 40 (E): CA 55.550 55.550 55.659 -0.109 RESID 40 (E): CB 27.054 27.054 31.504 -4.450 RESID 40 (E): H 8.878 8.878 8.176 0.702 RESID 41 (G): N 112.165 112.165 107.993 4.172 RESID 41 (G): CA 42.707 42.707 44.478 -1.771 RESID 41 (G): H 8.743 8.743 8.469 0.274 RESID 44 (D): N 122.324 122.324 120.430 1.894 RESID 44 (D): CB 42.156 42.156 43.289 -1.133 RESID 44 (D): H 7.918 7.918 7.768 0.150 RESID 45 (A): HA 4.062 4.062 4.283 -0.221 RESID 45 (A): CA 51.410 51.410 52.733 -1.323 RESID 45 (A): CB 16.376 16.376 19.330 -2.954 RESID 47 (M): CA 54.118 54.118 56.230 -2.111 RESID 47 (M): CB 27.527 27.527 33.086 -5.559 RESID 48 (Y): N 120.075 120.075 116.577 3.498 RESID 48 (Y): HA 4.154 4.154 4.719 -0.565 RESID 48 (Y): C 172.217 172.217 174.730 -2.513 RESID 48 (Y): CA 57.377 57.377 55.818 1.559 RESID 48 (Y): CB 34.496 34.496 37.939 -3.443 RESID 48 (Y): H 7.810 7.810 7.228 0.582 RESID 49 (K): N 118.369 118.369 123.707 -5.338 RESID 49 (K): H 8.116 8.116 8.388 -0.272 RESID 50 (T): N 116.979 116.979 114.365 2.614 RESID 50 (T): CB 66.373 66.373 69.805 -3.432 RESID 50 (T): H 7.741 7.741 8.325 -0.584 RESID 51 (S): N 116.155 116.155 117.370 -1.215 RESID 51 (S): HA 3.771 3.771 4.868 -1.097 RESID 51 (S): C 170.563 170.563 173.797 -3.234 RESID 51 (S): CA 54.840 54.840 57.753 -2.913 RESID 51 (S): CB 60.318 60.318 63.546 -3.228 RESID 51 (S): H 7.853 7.853 7.911 -0.058 RESID 54 (A): N 123.234 123.234 125.190 -1.956 RESID 54 (A): HA 4.248 4.248 4.558 -0.310 RESID 54 (A): CA 51.268 51.268 52.440 -1.172 RESID 54 (A): CB 16.434 16.434 19.728 -3.294 RESID 54 (A): H 8.207 8.207 8.153 0.054 RESID 55 (L): N 118.603 118.603 119.564 -0.961 RESID 55 (L): HA 3.940 3.940 4.030 -0.090 RESID 55 (L): CA 54.711 54.711 56.112 -1.401 RESID 55 (L): CB 38.913 38.913 42.021 -3.108 RESID 55 (L): H 7.960 7.960 8.356 -0.396 RESID 58 (I): HA 3.676 3.676 4.232 -0.556 RESID 58 (I): CA 61.494 61.494 61.127 0.367 RESID 58 (I): CB 36.054 36.054 40.077 -4.023 RESID 59 (Q): N 117.579 117.579 120.924 -3.345 RESID 59 (Q): HA 4.133 4.133 4.332 -0.199 RESID 59 (Q): CA 54.009 54.009 56.087 -2.078 RESID 59 (Q): CB 26.651 26.651 28.163 -1.512 RESID 59 (Q): H 8.268 8.268 8.396 -0.128 RESID 60 (G): N 107.308 107.308 112.842 -5.534 RESID 60 (G): CA 42.979 42.979 45.062 -2.083 RESID 60 (G): H 7.780 7.780 8.172 -0.392 RESID 61 (N): N 117.747 117.747 122.604 -4.857 RESID 61 (N): HA 4.534 4.534 4.831 -0.297 RESID 61 (N): CA 51.235 51.235 52.334 -1.099 RESID 61 (N): CB 36.424 36.424 37.154 -0.730 RESID 61 (N): H 8.108 8.108 8.460 -0.352 RESID 64 (F): N 120.102 120.102 115.368 4.734 RESID 64 (F): HA 4.379 4.379 4.775 -0.396 RESID 64 (F): CA 51.748 51.748 55.234 -3.486 RESID 64 (F): CB 35.275 35.275 39.724 -4.449 RESID 64 (F): H 8.300 8.300 7.276 1.024 RESID 65 (P): HA 4.335 4.335 4.531 -0.196 RESID 65 (P): C 173.870 173.870 176.049 -2.179 RESID 65 (P): CA 60.017 60.017 62.615 -2.598 RESID 65 (P): CB 29.635 29.635 32.953 -3.318 RESID 66 (E): N 121.258 121.258 121.109 0.149 RESID 66 (E): HA 4.234 4.234 4.225 0.009 RESID 66 (E): C 173.981 173.981 176.793 -2.812 RESID 66 (E): CA 53.787 53.787 56.156 -2.369 RESID 66 (E): CB 27.775 27.775 30.823 -3.048 RESID 66 (E): H 8.316 8.316 8.430 -0.114 RESID 67 (I): N 114.290 114.290 118.984 -4.694 RESID 67 (I): HA 5.129 5.129 4.501 0.628 RESID 67 (I): C 172.700 172.700 175.493 -2.793 RESID 67 (I): CA 56.439 56.439 60.131 -3.692 RESID 67 (I): CB 39.159 39.159 38.137 1.022 RESID 67 (I): H 8.366 8.366 8.369 -0.003 RESID 68 (Q): N 121.422 121.422 126.036 -4.614 RESID 68 (Q): HA 4.501 4.501 4.476 0.025 RESID 68 (Q): C 171.675 171.675 175.062 -3.387 RESID 68 (Q): CA 52.273 52.273 55.623 -3.350 RESID 68 (Q): CB 27.143 27.143 30.020 -2.877 RESID 68 (Q): H 8.737 8.737 8.334 0.403 RESID 69 (L): N 125.311 125.311 118.459 6.852 RESID 69 (L): HA 4.506 4.506 4.683 -0.177 RESID 69 (L): C 172.634 172.634 175.295 -2.661 RESID 69 (L): CA 51.759 51.759 53.524 -1.765 RESID 69 (L): CB 42.404 42.404 44.097 -1.693 RESID 69 (L): H 8.051 8.051 8.323 -0.272 RESID 70 (D): N 122.763 122.763 119.583 3.180 RESID 70 (D): HA 4.423 4.423 4.571 -0.148 RESID 70 (D): CA 51.610 51.610 54.825 -3.215 RESID 70 (D): CB 38.717 38.717 42.403 -3.686 RESID 70 (D): H 8.313 8.313 8.645 -0.332 RESID 71 (N): N 117.413 117.413 118.552 -1.139 RESID 71 (N): HA 4.337 4.337 4.705 -0.368 RESID 71 (N): C 171.770 171.770 174.855 -3.085 RESID 71 (N): CA 51.491 51.491 53.140 -1.649 RESID 71 (N): CB 35.326 35.326 37.682 -2.356 RESID 71 (N): H 8.407 8.407 8.499 -0.092 RESID 72 (I): N 123.752 123.752 122.612 1.140 RESID 72 (I): HA 3.940 3.940 4.077 -0.137 RESID 72 (I): C 171.621 171.621 175.100 -3.479 RESID 72 (I): CA 57.332 57.332 60.722 -3.390 RESID 72 (I): CB 38.489 38.489 39.092 -0.603 RESID 72 (I): H 7.639 7.639 7.577 0.062 RESID 73 (D): N 125.252 125.252 122.033 3.219 RESID 73 (D): HA 4.625 4.625 4.634 -0.009 RESID 73 (D): C 174.034 174.034 174.978 -0.944 RESID 73 (D): CA 49.203 49.203 52.924 -3.721 RESID 73 (D): CB 37.024 37.024 42.156 -5.132 RESID 73 (D): H 8.394 8.394 8.378 0.016 RESID 74 (Y): N 123.108 123.108 122.992 0.116 RESID 74 (Y): HA 3.878 3.878 4.507 -0.629 RESID 74 (Y): C 173.637 173.637 177.692 -4.055 RESID 74 (Y): CA 59.474 59.474 60.100 -0.626 RESID 74 (Y): CB 34.722 34.722 38.438 -3.716 RESID 74 (Y): H 7.392 7.392 8.485 -1.093 RESID 75 (N): N 109.422 109.422 117.533 -8.111 RESID 75 (N): HA 4.926 4.926 4.674 0.252 RESID 75 (N): C 172.574 172.574 176.012 -3.438 RESID 75 (N): CA 52.761 52.761 55.754 -2.993 RESID 75 (N): CB 35.617 35.617 38.892 -3.275 RESID 75 (N): H 8.058 8.058 8.374 -0.316 RESID 76 (N): N 117.422 117.422 115.358 2.064 RESID 76 (N): HA 4.455 4.455 4.607 -0.152 RESID 76 (N): C 171.132 171.132 174.380 -3.248 RESID 76 (N): CA 51.167 51.167 53.755 -2.588 RESID 76 (N): CB 35.728 35.728 39.020 -3.292 RESID 76 (N): H 7.768 7.768 8.641 -0.873 RESID 77 (Y): N 116.873 116.873 117.576 -0.703 RESID 77 (Y): HA 4.363 4.363 4.683 -0.320 RESID 77 (Y): C 172.175 172.175 175.037 -2.862 RESID 77 (Y): CA 55.364 55.364 58.166 -2.802 RESID 77 (Y): CB 37.165 37.165 40.867 -3.702 RESID 77 (Y): H 7.825 7.825 7.757 0.068 RESID 78 (D): N 121.271 121.271 120.202 1.069 RESID 78 (D): HA 4.805 4.805 4.820 -0.015 RESID 78 (D): C 172.641 172.641 175.606 -2.965 RESID 78 (D): CA 53.255 53.255 54.982 -1.727 RESID 78 (D): CB 41.075 41.075 43.890 -2.815 RESID 78 (D): H 9.058 9.058 8.459 0.599 RESID 79 (L): N 122.985 122.985 119.267 3.718 RESID 79 (L): HA 5.114 5.114 5.192 -0.078 RESID 79 (L): C 170.721 170.721 174.698 -3.977 RESID 79 (L): CA 51.316 51.316 54.354 -3.038 RESID 79 (L): CB 42.342 42.342 46.797 -4.455 RESID 79 (L): H 7.893 7.893 8.351 -0.458 RESID 80 (I): N 126.364 126.364 121.546 4.818 RESID 80 (I): HA 5.089 5.089 4.784 0.305 RESID 80 (I): C 171.580 171.580 174.295 -2.715 RESID 80 (I): CA 57.417 57.417 60.603 -3.186 RESID 80 (I): CB 38.136 38.136 41.273 -3.137 RESID 80 (I): H 8.717 8.717 9.120 -0.403 RESID 81 (L): N 126.199 126.199 126.296 -0.097 RESID 81 (L): HA 5.135 5.135 5.342 -0.207 RESID 81 (L): C 172.979 172.979 176.096 -3.117 RESID 81 (L): CA 49.633 49.633 53.083 -3.450 RESID 81 (L): CB 42.159 42.159 45.587 -3.429 RESID 81 (L): H 9.230 9.230 9.023 0.207 RESID 82 (I): N 120.505 120.505 117.817 2.688 RESID 82 (I): HA 4.916 4.916 4.886 0.030 RESID 82 (I): C 173.011 173.011 173.845 -0.834 RESID 82 (I): CA 56.828 56.828 59.668 -2.840 RESID 82 (I): CB 38.068 38.068 42.373 -4.305 RESID 82 (I): H 8.796 8.796 7.805 0.991 RESID 83 (G): N 120.857 120.857 109.897 10.960 RESID 83 (G): CA 40.803 40.803 42.947 -2.144 RESID 83 (G): H 9.525 9.525 8.199 1.326 RESID 84 (S): N 116.007 116.007 113.384 2.623 RESID 84 (S): HA 5.476 5.476 5.137 0.339 RESID 84 (S): CA 51.937 51.937 56.848 -4.911 RESID 84 (S): CB 64.533 64.533 66.133 -1.600 RESID 84 (S): H 7.617 7.617 7.779 -0.162 RESID 85 (P): HA 5.201 5.201 4.604 0.597 RESID 85 (P): C 173.574 173.574 176.084 -2.510 RESID 85 (P): CA 59.488 59.488 62.637 -3.149 RESID 85 (P): CB 31.140 31.140 32.678 -1.538 RESID 86 (V): N 117.603 117.603 118.954 -1.351 RESID 86 (V): HA 4.373 4.373 4.454 -0.081 RESID 86 (V): C 172.777 172.777 173.898 -1.121 RESID 86 (V): CA 59.603 59.603 62.402 -2.799 RESID 86 (V): CB 29.573 29.573 35.249 -5.676 RESID 86 (V): H 8.194 8.194 8.083 0.111 RESID 87 (W): N 131.187 131.187 128.199 2.988 RESID 87 (W): HA 5.198 5.198 4.941 0.257 RESID 87 (W): C 173.295 173.295 174.262 -0.967 RESID 87 (W): CA 50.784 50.784 57.632 -6.848 RESID 87 (W): CB 27.746 27.746 31.701 -3.954 RESID 87 (W): H 9.637 9.637 8.616 1.021 RESID 88 (S): N 119.829 119.829 114.436 5.393 RESID 88 (S): HA 3.986 3.986 4.845 -0.859 RESID 88 (S): C 172.375 172.375 174.462 -2.087 RESID 88 (S): CA 55.932 55.932 57.810 -1.878 RESID 88 (S): CB 59.178 59.178 63.214 -4.036 RESID 88 (S): H 9.272 9.272 7.830 1.442 RESID 89 (G): N 101.498 101.498 112.054 -10.556 RESID 89 (G): CA 42.671 42.671 46.903 -4.232 RESID 89 (G): H 7.463 7.463 9.228 -1.765 RESID 90 (Y): N 121.064 121.064 116.187 4.877 RESID 90 (Y): HA 4.216 4.216 5.062 -0.846 RESID 90 (Y): CA 54.090 54.090 54.135 -0.045 RESID 90 (Y): CB 37.195 37.195 36.987 0.208 RESID 90 (Y): H 8.064 8.064 8.051 0.013 RESID 91 (P): HA 4.932 4.932 4.495 0.437 RESID 91 (P): C 171.019 171.019 175.710 -4.691 RESID 91 (P): CA 58.994 58.994 63.710 -4.716 RESID 91 (P): CB 26.493 26.493 32.343 -5.850 RESID 92 (A): N 119.893 119.893 120.491 -0.598 RESID 92 (A): HA 3.451 3.451 4.804 -1.353 RESID 92 (A): C 176.477 176.477 176.205 0.272 RESID 92 (A): CA 49.567 49.567 50.888 -1.321 RESID 92 (A): CB 15.801 15.801 21.783 -5.982 RESID 92 (A): H 7.278 7.278 7.802 -0.524 RESID 93 (T): N 112.992 112.992 111.048 1.944 RESID 93 (T): HA 4.462 4.462 4.597 -0.135 RESID 93 (T): CA 66.871 66.871 58.530 8.341 RESID 93 (T): CB 64.362 64.362 68.231 -3.869 RESID 93 (T): H 6.861 6.861 8.277 -1.416 RESID 94 (P): HA 3.866 3.866 4.154 -0.288 RESID 94 (P): CA 63.021 63.021 64.020 -0.999 RESID 94 (P): CB 29.279 29.279 31.521 -2.242 RESID 95 (I): N 111.298 111.298 119.552 -8.254 RESID 95 (I): HA 3.623 3.623 4.205 -0.582 RESID 95 (I): C 174.264 174.264 175.066 -0.802 RESID 95 (I): CA 57.448 57.448 59.157 -1.709 RESID 95 (I): CB 31.929 31.929 34.871 -2.942 RESID 95 (I): H 7.974 7.974 8.117 -0.143 RESID 96 (K): N 123.045 123.045 121.558 1.487 RESID 96 (K): HA 3.112 3.112 4.542 -1.430 RESID 96 (K): C 174.590 174.590 177.461 -2.871 RESID 96 (K): CA 57.145 57.145 57.181 -0.036 RESID 96 (K): CB 28.845 28.845 33.509 -4.664 RESID 96 (K): H 6.958 6.958 7.853 -0.895 RESID 97 (T): N 113.412 113.412 118.407 -4.995 RESID 97 (T): HA 3.461 3.461 4.003 -0.542 RESID 97 (T): C 173.247 173.247 176.480 -3.233 RESID 97 (T): CA 62.809 62.809 66.627 -3.818 RESID 97 (T): CB 65.654 65.654 68.380 -2.726 RESID 97 (T): H 6.366 6.366 7.759 -1.393 RESID 98 (L): N 121.201 121.201 122.539 -1.338 RESID 98 (L): HA 3.634 3.634 4.007 -0.373 RESID 98 (L): C 174.590 174.590 178.104 -3.514 RESID 98 (L): CA 55.621 55.621 58.440 -2.819 RESID 98 (L): CB 39.895 39.895 41.891 -1.996 RESID 98 (L): H 7.554 7.554 7.566 -0.012 RESID 99 (L): N 118.677 118.677 116.327 2.350 RESID 99 (L): HA 3.702 3.702 3.884 -0.182 RESID 99 (L): C 177.457 177.457 178.240 -0.783 RESID 99 (L): CA 55.179 55.179 56.939 -1.760 RESID 99 (L): CB 38.988 38.988 40.541 -1.553 RESID 99 (L): H 8.160 8.160 7.673 0.487 RESID 100 (D): N 118.914 118.914 116.055 2.859 RESID 100 (D): HA 4.229 4.229 4.399 -0.170 RESID 100 (D): C 176.585 176.585 178.790 -2.205 RESID 100 (D): CA 54.516 54.516 56.181 -1.665 RESID 100 (D): CB 37.579 37.579 41.208 -3.629 RESID 100 (D): H 7.872 7.872 7.597 0.275 RESID 101 (Q): N 118.135 118.135 119.575 -1.440 RESID 101 (Q): HA 4.160 4.160 4.149 0.011 RESID 101 (Q): C 174.601 174.601 178.189 -3.588 RESID 101 (Q): CA 54.960 54.960 58.358 -3.398 RESID 101 (Q): CB 25.550 25.550 29.068 -3.518 RESID 101 (Q): H 7.673 7.673 7.633 0.040 RESID 102 (M): N 118.420 118.420 116.817 1.603 RESID 102 (M): HA 3.826 3.826 3.949 -0.123 RESID 102 (M): C 172.780 172.780 176.951 -4.171 RESID 102 (M): CA 53.428 53.428 56.686 -3.258 RESID 102 (M): CB 31.221 31.221 31.298 -0.077 RESID 102 (M): H 7.462 7.462 8.003 -0.541 RESID 103 (K): N 116.066 116.066 118.701 -2.635 RESID 103 (K): HA 3.920 3.920 4.062 -0.142 RESID 103 (K): C 173.922 173.922 177.878 -3.956 RESID 103 (K): CA 56.282 56.282 58.380 -2.098 RESID 103 (K): CB 29.491 29.491 31.891 -2.400 RESID 103 (K): H 6.875 6.875 7.695 -0.820 RESID 104 (N): N 114.987 114.987 112.934 2.053 RESID 104 (N): HA 4.741 4.741 4.838 -0.097 RESID 104 (N): C 172.587 172.587 175.210 -2.623 RESID 104 (N): CA 50.469 50.469 52.393 -1.924 RESID 104 (N): CB 35.822 35.822 38.914 -3.092 RESID 104 (N): H 8.517 8.517 7.793 0.724 RESID 105 (Y): N 122.755 122.755 123.029 -0.274 RESID 105 (Y): HA 4.575 4.575 4.407 0.168 RESID 105 (Y): C 174.260 174.260 175.257 -0.997 RESID 105 (Y): CA 55.493 55.493 59.468 -3.975 RESID 105 (Y): CB 36.064 36.064 39.222 -3.158 RESID 105 (Y): H 8.287 8.287 7.932 0.355 RESID 106 (R): N 128.905 128.905 126.402 2.503 RESID 106 (R): HA 4.273 4.273 4.361 -0.088 RESID 106 (R): CA 53.021 53.021 55.039 -2.018 RESID 106 (R): CB 28.130 28.130 30.227 -2.097 RESID 106 (R): H 8.841 8.841 8.095 0.747 RESID 107 (G): CA 42.497 42.497 44.947 -2.450 RESID 108 (E): N 116.989 116.989 118.841 -1.852 RESID 108 (E): HA 4.631 4.631 5.339 -0.708 RESID 108 (E): CA 53.676 53.676 55.011 -1.335 RESID 108 (E): CB 30.402 30.402 33.441 -3.039 RESID 108 (E): H 7.536 7.536 8.116 -0.580 RESID 109 (V): N 123.416 123.416 122.215 1.201 RESID 109 (V): HA 5.321 5.321 5.168 0.153 RESID 109 (V): CA 57.443 57.443 60.945 -3.502 RESID 109 (V): CB 32.661 32.661 33.921 -1.260 RESID 109 (V): H 8.955 8.955 9.076 -0.121 RESID 110 (A): N 127.975 127.975 128.032 -0.057 RESID 110 (A): HA 4.677 4.677 5.052 -0.375 RESID 110 (A): CA 47.441 47.441 49.851 -2.410 RESID 110 (A): CB 18.416 18.416 21.562 -3.146 RESID 110 (A): H 8.860 8.860 8.225 0.635 RESID 111 (S): N 110.482 110.482 113.034 -2.552 RESID 111 (S): HA 5.502 5.502 5.398 0.104 RESID 111 (S): CA 51.630 51.630 55.966 -4.336 RESID 111 (S): CB 62.267 62.267 65.393 -3.126 RESID 111 (S): H 7.484 7.484 7.437 0.047 RESID 112 (F): N 125.082 125.082 118.655 6.427 RESID 112 (F): HA 6.448 6.448 5.520 0.928 RESID 112 (F): CA 50.434 50.434 55.768 -5.334 RESID 112 (F): CB 40.500 40.500 40.610 -0.110 RESID 112 (F): H 8.025 8.025 8.551 -0.526 RESID 113 (F): N 115.872 115.872 121.707 -5.835 RESID 113 (F): HA 5.924 5.924 5.347 0.577 RESID 113 (F): C 173.293 173.293 176.126 -2.833 RESID 113 (F): CA 50.468 50.468 54.769 -4.301 RESID 113 (F): CB 38.393 38.393 40.239 -1.846 RESID 113 (F): H 7.391 7.391 8.679 -1.288 RESID 114 (T): N 108.721 108.721 113.244 -4.523 RESID 114 (T): HA 4.933 4.933 4.377 0.556 RESID 114 (T): C 171.891 171.891 174.956 -3.065 RESID 114 (T): CA 56.815 56.815 62.248 -5.433 RESID 114 (T): CB 67.899 67.899 69.088 -1.189 RESID 114 (T): H 7.951 7.951 8.353 -0.402 RESID 115 (S): N 115.159 115.159 117.393 -2.234 RESID 115 (S): HA 4.608 4.608 4.559 0.049 RESID 115 (S): C 171.403 171.403 173.071 -1.668 RESID 115 (S): CA 55.570 55.570 57.091 -1.521 RESID 115 (S): CB 61.418 61.418 64.243 -2.825 RESID 115 (S): H 8.229 8.229 7.986 0.243 RESID 116 (A): N 127.211 127.211 129.580 -2.369 RESID 116 (A): HA 4.456 4.456 4.682 -0.226 RESID 116 (A): C 175.758 175.758 178.286 -2.528 RESID 116 (A): CA 49.816 49.816 51.528 -1.712 RESID 116 (A): CB 16.831 16.831 19.721 -2.890 RESID 116 (A): H 8.813 8.813 8.447 0.366 RESID 117 (G): N 108.099 108.099 108.431 -0.332 RESID 117 (G): C 171.805 171.805 175.482 -3.677 RESID 117 (G): CA 42.869 42.869 47.601 -4.732 RESID 117 (G): H 8.685 8.685 8.703 -0.018 RESID 118 (T): N 111.284 111.284 110.586 0.698 RESID 118 (T): HA 4.343 4.343 4.473 -0.130 RESID 118 (T): C 171.769 171.769 173.470 -1.701 RESID 118 (T): CA 58.933 58.933 62.070 -3.137 RESID 118 (T): CB 67.304 67.304 70.299 -2.995 RESID 118 (T): H 7.998 7.998 8.323 -0.325 RESID 119 (N): N 120.253 120.253 119.778 0.475 RESID 119 (N): HA 4.703 4.703 4.983 -0.280 RESID 119 (N): C 172.353 172.353 173.808 -1.455 RESID 119 (N): CA 50.228 50.228 53.172 -2.944 RESID 119 (N): CB 35.376 35.376 40.881 -5.505 RESID 119 (N): H 8.381 8.381 7.986 0.395 RESID 120 (H): HA 4.086 4.086 4.353 -0.267 RESID 120 (H): C 173.395 173.395 176.463 -3.068 RESID 120 (H): CA 55.139 55.139 56.944 -1.805 RESID 120 (H): CB 28.422 28.422 31.278 -2.856 RESID 121 (K): N 119.527 119.527 120.236 -0.709 RESID 121 (K): HA 3.780 3.780 3.964 -0.184 RESID 121 (K): C 176.053 176.053 178.686 -2.633 RESID 121 (K): CA 56.963 56.963 58.729 -1.766 RESID 121 (K): CB 29.660 29.660 31.720 -2.060 RESID 121 (K): H 8.106 8.106 8.516 -0.410 RESID 122 (A): N 121.585 121.585 120.853 0.732 RESID 122 (A): HA 3.721 3.721 3.649 0.072 RESID 122 (A): C 175.128 175.128 179.010 -3.882 RESID 122 (A): CA 51.591 51.591 54.704 -3.113 RESID 122 (A): CB 15.704 15.704 17.740 -2.036 RESID 122 (A): H 7.702 7.702 8.109 -0.407 RESID 123 (Y): N 118.803 118.803 119.058 -0.255 RESID 123 (Y): HA 3.366 3.366 4.226 -0.860 RESID 123 (Y): CA 60.091 60.091 61.293 -1.202 RESID 123 (Y): CB 35.102 35.102 38.230 -3.127 RESID 123 (Y): H 7.366 7.366 8.099 -0.733 RESID 124 (V): N 117.530 117.530 118.219 -0.689 RESID 124 (V): HA 3.199 3.199 3.734 -0.535 RESID 124 (V): C 175.375 175.375 178.208 -2.833 RESID 124 (V): CA 64.583 64.583 66.720 -2.137 RESID 124 (V): CB 29.203 29.203 31.295 -2.092 RESID 124 (V): H 7.757 7.757 7.687 0.070 RESID 125 (S): N 114.023 114.023 115.382 -1.359 RESID 125 (S): HA 4.035 4.035 4.190 -0.155 RESID 125 (S): C 174.636 174.636 176.861 -2.225 RESID 125 (S): CA 58.885 58.885 61.519 -2.634 RESID 125 (S): CB 59.666 59.666 62.637 -2.971 RESID 125 (S): H 7.622 7.622 7.705 -0.083 RESID 126 (H): N 119.457 119.457 121.229 -1.772 RESID 126 (H): HA 4.196 4.196 4.078 0.118 RESID 126 (H): C 172.942 172.942 177.688 -4.746 RESID 126 (H): CA 54.918 54.918 57.952 -3.034 RESID 126 (H): CB 26.079 26.079 29.691 -3.612 RESID 126 (H): H 8.067 8.067 8.299 -0.232 RESID 127 (F): N 120.628 120.628 120.968 -0.340 RESID 127 (F): HA 3.199 3.199 4.079 -0.880 RESID 127 (F): C 173.515 173.515 176.689 -3.174 RESID 127 (F): CA 60.681 60.681 59.544 1.137 RESID 127 (F): CB 36.367 36.367 38.881 -2.514 RESID 127 (F): H 9.083 9.083 8.467 0.616 RESID 128 (N): N 114.858 114.858 117.555 -2.697 RESID 128 (N): HA 4.078 4.078 3.972 0.106 RESID 128 (N): C 175.338 175.338 176.985 -1.647 RESID 128 (N): CA 54.250 54.250 57.102 -2.852 RESID 128 (N): CB 36.021 36.021 38.408 -2.387 RESID 128 (N): H 7.858 7.858 7.867 -0.009 RESID 129 (E): N 119.811 119.811 120.219 -0.408 RESID 129 (E): HA 4.041 4.041 4.180 -0.139 RESID 129 (E): C 176.941 176.941 179.690 -2.749 RESID 129 (E): CA 56.632 56.632 59.165 -2.533 RESID 129 (E): CB 26.938 26.938 29.720 -2.782 RESID 129 (E): H 7.569 7.569 7.553 0.016 RESID 130 (W): N 120.585 120.585 119.572 1.013 RESID 130 (W): HA 4.472 4.472 4.589 -0.117 RESID 130 (W): C 174.262 174.262 177.145 -2.883 RESID 130 (W): CA 54.673 54.673 57.433 -2.760 RESID 130 (W): CB 26.956 26.956 28.921 -1.965 RESID 130 (W): H 7.964 7.964 8.096 -0.132 RESID 131 (A): N 120.522 120.522 118.165 2.357 RESID 131 (A): HA 3.947 3.947 4.511 -0.564 RESID 131 (A): C 172.489 172.489 175.651 -3.162 RESID 131 (A): CA 48.580 48.580 50.400 -1.820 RESID 131 (A): CB 16.539 16.539 19.468 -2.929 RESID 131 (A): H 8.114 8.114 7.601 0.513 RESID 132 (D): N 117.666 117.666 121.085 -3.419 RESID 132 (D): HA 4.206 4.206 4.356 -0.150 RESID 132 (D): C 173.779 173.779 177.361 -3.582 RESID 132 (D): CA 54.313 54.313 56.235 -1.922 RESID 132 (D): CB 39.456 39.456 41.284 -1.828 RESID 132 (D): H 6.768 6.768 7.485 -0.717 RESID 133 (G): N 114.922 114.922 113.008 1.914 RESID 133 (G): C 172.101 172.101 173.902 -1.801 RESID 133 (G): CA 42.509 42.509 44.812 -2.304 RESID 133 (G): H 8.645 8.645 8.711 -0.066 RESID 134 (L): N 120.101 120.101 121.492 -1.391 RESID 134 (L): HA 4.462 4.462 4.487 -0.025 RESID 134 (L): C 174.098 174.098 175.666 -1.568 RESID 134 (L): CA 51.084 51.084 53.613 -2.529 RESID 134 (L): CB 40.509 40.509 42.504 -1.995 RESID 134 (L): H 8.049 8.049 7.409 0.640 RESID 135 (N): N 119.258 119.258 121.452 -2.194 RESID 135 (N): HA 4.639 4.639 4.688 -0.049 RESID 135 (N): C 170.564 170.564 173.617 -3.053 RESID 135 (N): CA 49.253 49.253 53.370 -4.117 RESID 135 (N): CB 33.618 33.618 38.760 -5.142 RESID 135 (N): H 8.567 8.567 8.893 -0.326 RESID 136 (V): N 125.460 125.460 126.484 -1.024 RESID 136 (V): HA 4.596 4.596 4.830 -0.234 RESID 136 (V): C 175.318 175.318 175.521 -0.203 RESID 136 (V): CA 58.722 58.722 60.722 -2.000 RESID 136 (V): CB 29.299 29.299 34.112 -4.813 RESID 136 (V): H 7.660 7.660 8.203 -0.543 RESID 137 (I): N 122.021 122.021 124.884 -2.863 RESID 137 (I): HA 4.428 4.428 4.815 -0.387 RESID 137 (I): C 173.943 173.943 174.746 -0.803 RESID 137 (I): CA 58.958 58.958 59.618 -0.660 RESID 137 (I): CB 36.169 36.169 38.967 -2.798 RESID 137 (I): H 9.151 9.151 9.158 -0.007 RESID 138 (G): N 108.192 108.192 107.248 0.944 RESID 138 (G): CA 43.494 43.494 45.449 -1.955 RESID 138 (G): H 6.675 6.675 7.414 -0.739 RESID 139 (V): N 119.673 119.673 119.369 0.304 RESID 139 (V): HA 5.320 5.320 4.469 0.851 RESID 139 (V): C 172.291 172.291 174.075 -1.784 RESID 139 (V): CA 58.209 58.209 62.446 -4.237 RESID 139 (V): CB 32.639 32.639 32.535 0.104 RESID 139 (V): H 8.158 8.158 8.901 -0.743 RESID 140 (A): N 127.104 127.104 129.732 -2.628 RESID 140 (A): HA 4.596 4.596 4.856 -0.260 RESID 140 (A): C 171.057 171.057 174.232 -3.175 RESID 140 (A): CA 48.883 48.883 50.673 -1.790 RESID 140 (A): CB 21.428 21.428 22.782 -1.354 RESID 140 (A): H 9.145 9.145 8.815 0.330 RESID 141 (R): N 118.828 118.828 119.310 -0.482 RESID 141 (R): HA 2.740 2.740 4.234 -1.494 RESID 141 (R): C 173.524 173.524 176.852 -3.328 RESID 141 (R): CA 51.886 51.886 54.534 -2.648 RESID 141 (R): CB 28.454 28.454 31.828 -3.374 RESID 141 (R): H 7.759 7.759 8.169 -0.410 RESID 142 (D): N 125.557 125.557 126.910 -1.353 RESID 142 (D): HA 3.779 3.779 4.112 -0.333 RESID 142 (D): C 169.292 169.292 175.781 -6.489 RESID 142 (D): CA 53.622 53.622 57.219 -3.597 RESID 142 (D): CB 37.080 37.080 40.368 -3.288 RESID 142 (D): H 9.087 9.087 8.530 0.557 RESID 143 (D): N 119.094 119.094 116.548 2.546 RESID 143 (D): HA 4.254 4.254 4.567 -0.313 RESID 143 (D): C 175.557 175.557 177.208 -1.651 RESID 143 (D): CA 49.079 49.079 53.864 -4.785 RESID 143 (D): CB 36.442 36.442 41.931 -5.489 RESID 143 (D): H 8.175 8.175 8.126 0.049 RESID 144 (S): N 115.438 115.438 116.803 -1.365 RESID 144 (S): HA 3.745 3.745 4.112 -0.367 RESID 144 (S): C 172.820 172.820 174.926 -2.106 RESID 144 (S): CA 59.336 59.336 61.090 -1.754 RESID 144 (S): CB 60.839 60.839 63.071 -2.232 RESID 144 (S): H 7.742 7.742 7.782 -0.040 RESID 145 (E): N 119.631 119.631 118.381 1.250 RESID 145 (E): HA 4.319 4.319 4.098 0.221 RESID 145 (E): C 171.927 171.927 175.529 -3.602 RESID 145 (E): CA 52.084 52.084 55.539 -3.455 RESID 145 (E): CB 26.774 26.774 29.448 -2.674 RESID 145 (E): H 7.924 7.924 7.531 0.393 RESID 146 (V): N 118.791 118.791 120.966 -2.175 RESID 146 (V): HA 2.956 2.956 3.402 -0.446 RESID 146 (V): C 174.582 174.582 177.169 -2.587 RESID 146 (V): CA 64.078 64.078 66.796 -2.719 RESID 146 (V): CB 29.140 29.140 31.558 -2.417 RESID 146 (V): H 6.393 6.393 7.357 -0.964 RESID 147 (D): N 119.410 119.410 119.501 -0.091 RESID 147 (D): HA 4.070 4.070 4.201 -0.131 RESID 147 (D): C 174.774 174.774 177.402 -2.628 RESID 147 (D): CA 54.322 54.322 57.554 -3.232 RESID 147 (D): CB 37.204 37.204 40.726 -3.522 RESID 147 (D): H 8.393 8.393 8.611 -0.218 RESID 148 (K): N 119.422 119.422 117.739 1.683 RESID 148 (K): HA 3.951 3.951 4.161 -0.210 RESID 148 (K): C 176.410 176.410 179.129 -2.719 RESID 148 (K): CA 55.736 55.736 58.597 -2.861 RESID 148 (K): CB 29.576 29.576 31.746 -2.170 RESID 148 (K): H 7.078 7.078 7.517 -0.439 RESID 149 (W): N 118.168 118.168 119.370 -1.202 RESID 149 (W): HA 4.601 4.601 4.895 -0.294 RESID 149 (W): C 174.199 174.199 177.030 -2.831 RESID 149 (W): CA 53.795 53.795 56.211 -2.416 RESID 149 (W): CB 27.011 27.011 27.928 -0.917 RESID 149 (W): H 7.914 7.914 7.597 0.317 RESID 150 (S): N 109.636 109.636 114.256 -4.620 RESID 150 (S): HA 4.242 4.242 4.579 -0.337 RESID 150 (S): C 170.173 170.173 174.415 -4.242 RESID 150 (S): CA 56.912 56.912 58.658 -1.746 RESID 150 (S): CB 62.087 62.087 64.764 -2.677 RESID 150 (S): H 7.814 7.814 7.833 -0.019 N HA C CA CB H RESID 3 (A): -1.509 -0.112 -0.765 -2.786 -3.615 -0.062 RESID 4 (K): -3.407 -0.227 -1.062 -1.914 -1.718 0.192 RESID 5 (K): 6.519 -0.228 -0.736 -0.281 -6.248 1.514 RESID 6 (T): 9.437 0.749 -2.825 -1.737 -2.176 0.106 RESID 7 (L): 2.184 -0.208 ----- -3.195 -3.546 0.083 RESID 8 (I): 3.981 0.252 ----- -3.239 -3.427 1.206 RESID 9 (L): -1.356 0.393 ----- -3.607 0.181 0.534 RESID 10 (Y): -7.223 0.557 ----- -2.266 0.359 -0.719 RESID 11 (Y): -4.539 0.001 ----- -4.078 3.107 -0.204 RESID 14 (S): ----- ----- ----- -5.637 -1.316 ----- RESID 15 (G): 2.207 ----- ----- -2.292 ----- 0.055 RESID 17 (T): ----- -0.244 ----- 1.910 -5.041 ----- RESID 18 (K): ----- -0.869 -3.631 -3.049 -2.512 ----- RESID 19 (K): 1.792 -0.148 -0.678 -1.909 -1.935 -0.995 RESID 20 (M): 2.364 -0.112 -1.408 -1.280 -5.660 -0.408 RESID 21 (A): 1.093 -0.401 -1.890 -0.618 -3.301 0.730 RESID 22 (E): -1.582 -0.187 -2.237 -2.845 -2.927 -0.009 RESID 23 (K): 4.317 -0.108 -1.756 -2.343 -2.201 -0.331 RESID 24 (I): 3.053 -0.293 -2.809 -1.552 -2.592 0.562 RESID 25 (N): 1.787 -0.142 -2.503 -3.213 -0.416 0.221 RESID 26 (S): -1.391 -0.247 -2.812 -2.067 -3.130 -0.165 RESID 27 (E): 1.342 -0.148 -2.838 -2.609 -3.493 -0.204 RESID 28 (I): 0.161 -0.055 -2.492 -2.320 -5.153 -0.151 RESID 29 (K): 3.633 -0.318 -2.494 -0.952 -3.369 -0.292 RESID 30 (D): -1.617 0.089 -3.309 -1.737 -3.994 0.043 RESID 31 (S): -0.515 0.149 -3.438 -3.802 -1.919 0.302 RESID 32 (E): -0.830 0.070 -3.337 -2.644 -2.690 -0.344 RESID 33 (L): 9.228 -0.139 -1.779 -1.858 -2.252 0.319 RESID 34 (K): 7.795 -0.216 -4.820 -2.067 -3.446 0.137 RESID 35 (E): 3.379 -0.790 -1.519 -2.461 -1.835 -0.320 RESID 36 (V): 5.121 -0.743 -2.841 -1.264 -4.290 0.246 RESID 37 (K): -0.407 -0.140 ----- -2.428 -4.338 -0.897 RESID 38 (V): -2.068 -0.064 -1.228 -2.480 -2.813 -0.124 RESID 39 (S): -1.687 -0.244 -1.151 -3.017 -3.137 -0.028 RESID 40 (E): 1.980 -0.404 -1.477 -0.109 -4.450 0.702 RESID 41 (G): 4.172 ----- ----- -1.771 ----- 0.274 RESID 44 (D): 1.894 ----- ----- ----- -1.133 0.150 RESID 45 (A): ----- -0.221 ----- -1.323 -2.954 ----- RESID 47 (M): ----- ----- ----- -2.111 -5.559 ----- RESID 48 (Y): 3.498 -0.565 -2.513 1.559 -3.443 0.582 RESID 49 (K): -5.338 ----- ----- ----- ----- -0.272 RESID 50 (T): 2.614 ----- ----- ----- -3.432 -0.584 RESID 51 (S): -1.215 -1.097 -3.234 -2.913 -3.228 -0.058 RESID 54 (A): -1.956 -0.310 ----- -1.172 -3.294 0.054 RESID 55 (L): -0.961 -0.090 ----- -1.401 -3.108 -0.396 RESID 58 (I): ----- -0.556 ----- 0.367 -4.023 ----- RESID 59 (Q): -3.345 -0.199 ----- -2.078 -1.512 -0.128 RESID 60 (G): -5.534 ----- ----- -2.083 ----- -0.392 RESID 61 (N): -4.857 -0.297 ----- -1.099 -0.730 -0.352 RESID 64 (F): 4.734 -0.396 ----- -3.486 -4.449 1.024 RESID 65 (P): ----- -0.196 -2.179 -2.598 -3.318 ----- RESID 66 (E): 0.149 0.009 -2.812 -2.369 -3.048 -0.114 RESID 67 (I): -4.694 0.628 -2.793 -3.692 1.022 -0.003 RESID 68 (Q): -4.614 0.025 -3.387 -3.350 -2.877 0.403 RESID 69 (L): 6.852 -0.177 -2.661 -1.765 -1.693 -0.272 RESID 70 (D): 3.180 -0.148 ----- -3.215 -3.686 -0.332 RESID 71 (N): -1.139 -0.368 -3.085 -1.649 -2.356 -0.092 RESID 72 (I): 1.140 -0.137 -3.479 -3.390 -0.603 0.062 RESID 73 (D): 3.219 -0.009 -0.944 -3.721 -5.132 0.016 RESID 74 (Y): 0.116 -0.629 -4.055 -0.626 -3.716 -1.093 RESID 75 (N): -8.111 0.252 -3.438 -2.993 -3.275 -0.316 RESID 76 (N): 2.064 -0.152 -3.248 -2.588 -3.292 -0.873 RESID 77 (Y): -0.703 -0.320 -2.862 -2.802 -3.702 0.068 RESID 78 (D): 1.069 -0.015 -2.965 -1.727 -2.815 0.599 RESID 79 (L): 3.718 -0.078 -3.977 -3.038 -4.455 -0.458 RESID 80 (I): 4.818 0.305 -2.715 -3.186 -3.137 -0.403 RESID 81 (L): -0.097 -0.207 -3.117 -3.450 -3.429 0.207 RESID 82 (I): 2.688 0.030 -0.834 -2.840 -4.305 0.991 RESID 83 (G): 10.960 ----- ----- -2.144 ----- 1.326 RESID 84 (S): 2.623 0.339 ----- -4.911 -1.600 -0.162 RESID 85 (P): ----- 0.597 -2.510 -3.149 -1.538 ----- RESID 86 (V): -1.351 -0.081 -1.121 -2.799 -5.676 0.111 RESID 87 (W): 2.988 0.257 -0.967 -6.848 -3.954 1.021 RESID 88 (S): 5.393 -0.859 -2.087 -1.878 -4.036 1.442 RESID 89 (G): -10.556 ----- ----- -4.232 ----- -1.765 RESID 90 (Y): 4.877 -0.846 ----- -0.045 0.208 0.013 RESID 91 (P): ----- 0.437 -4.691 -4.716 -5.850 ----- RESID 92 (A): -0.598 -1.353 0.272 -1.321 -5.982 -0.524 RESID 93 (T): 1.944 -0.135 ----- 8.341 -3.869 -1.416 RESID 94 (P): ----- -0.288 ----- -0.999 -2.242 ----- RESID 95 (I): -8.254 -0.582 -0.802 -1.709 -2.942 -0.143 RESID 96 (K): 1.487 -1.430 -2.871 -0.036 -4.664 -0.895 RESID 97 (T): -4.995 -0.542 -3.233 -3.818 -2.726 -1.393 RESID 98 (L): -1.338 -0.373 -3.514 -2.819 -1.996 -0.012 RESID 99 (L): 2.350 -0.182 -0.783 -1.760 -1.553 0.487 RESID 100 (D): 2.859 -0.170 -2.205 -1.665 -3.629 0.275 RESID 101 (Q): -1.440 0.011 -3.588 -3.398 -3.518 0.040 RESID 102 (M): 1.603 -0.123 -4.171 -3.258 -0.077 -0.541 RESID 103 (K): -2.635 -0.142 -3.956 -2.098 -2.400 -0.820 RESID 104 (N): 2.053 -0.097 -2.623 -1.924 -3.092 0.724 RESID 105 (Y): -0.274 0.168 -0.997 -3.975 -3.158 0.355 RESID 106 (R): 2.503 -0.088 ----- -2.018 -2.097 0.747 RESID 107 (G): ----- ----- ----- -2.450 ----- ----- RESID 108 (E): -1.852 -0.708 ----- -1.335 -3.039 -0.580 RESID 109 (V): 1.201 0.153 ----- -3.502 -1.260 -0.121 RESID 110 (A): -0.057 -0.375 ----- -2.410 -3.146 0.635 RESID 111 (S): -2.552 0.104 ----- -4.336 -3.126 0.047 RESID 112 (F): 6.427 0.928 ----- -5.334 -0.110 -0.526 RESID 113 (F): -5.835 0.577 -2.833 -4.301 -1.846 -1.288 RESID 114 (T): -4.523 0.556 -3.065 -5.433 -1.189 -0.402 RESID 115 (S): -2.234 0.049 -1.668 -1.521 -2.825 0.243 RESID 116 (A): -2.369 -0.226 -2.528 -1.712 -2.890 0.366 RESID 117 (G): -0.332 ----- -3.677 -4.732 ----- -0.018 RESID 118 (T): 0.698 -0.130 -1.701 -3.137 -2.995 -0.325 RESID 119 (N): 0.475 -0.280 -1.455 -2.944 -5.505 0.395 RESID 120 (H): ----- -0.267 -3.068 -1.805 -2.856 ----- RESID 121 (K): -0.709 -0.184 -2.633 -1.766 -2.060 -0.410 RESID 122 (A): 0.732 0.072 -3.882 -3.113 -2.036 -0.407 RESID 123 (Y): -0.255 -0.860 ----- -1.202 -3.127 -0.733 RESID 124 (V): -0.689 -0.535 -2.833 -2.137 -2.092 0.070 RESID 125 (S): -1.359 -0.155 -2.225 -2.634 -2.971 -0.083 RESID 126 (H): -1.772 0.118 -4.746 -3.034 -3.612 -0.232 RESID 127 (F): -0.340 -0.880 -3.174 1.137 -2.514 0.616 RESID 128 (N): -2.697 0.106 -1.647 -2.852 -2.387 -0.009 RESID 129 (E): -0.408 -0.139 -2.749 -2.533 -2.782 0.016 RESID 130 (W): 1.013 -0.117 -2.883 -2.760 -1.965 -0.132 RESID 131 (A): 2.357 -0.564 -3.162 -1.820 -2.929 0.513 RESID 132 (D): -3.419 -0.150 -3.582 -1.922 -1.828 -0.717 RESID 133 (G): 1.914 ----- -1.801 -2.304 ----- -0.066 RESID 134 (L): -1.391 -0.025 -1.568 -2.529 -1.995 0.640 RESID 135 (N): -2.194 -0.049 -3.053 -4.117 -5.142 -0.326 RESID 136 (V): -1.024 -0.234 -0.203 -2.000 -4.813 -0.543 RESID 137 (I): -2.863 -0.387 -0.803 -0.660 -2.798 -0.007 RESID 138 (G): 0.944 ----- ----- -1.955 ----- -0.739 RESID 139 (V): 0.304 0.851 -1.784 -4.237 0.104 -0.743 RESID 140 (A): -2.628 -0.260 -3.175 -1.790 -1.354 0.330 RESID 141 (R): -0.482 -1.494 -3.328 -2.648 -3.374 -0.410 RESID 142 (D): -1.353 -0.333 -6.489 -3.597 -3.288 0.557 RESID 143 (D): 2.546 -0.313 -1.651 -4.785 -5.489 0.049 RESID 144 (S): -1.365 -0.367 -2.106 -1.754 -2.232 -0.040 RESID 145 (E): 1.250 0.221 -3.602 -3.455 -2.674 0.393 RESID 146 (V): -2.175 -0.446 -2.587 -2.719 -2.417 -0.964 RESID 147 (D): -0.091 -0.131 -2.628 -3.232 -3.522 -0.218 RESID 148 (K): 1.683 -0.210 -2.719 -2.861 -2.170 -0.439 RESID 149 (W): -1.202 -0.294 -2.831 -2.416 -0.917 0.317 RESID 150 (S): -4.620 -0.337 -4.242 -1.746 -2.677 -0.019 DATA CS_STAT_INFO N RMS: 3.543 ppm Count: 124 Average Difference: -0.206 +/- 3.551 ppm DATA CS_STAT_INFO HA RMS: 0.438 ppm Count: 123 Average Difference: 0.177 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 2.789 ppm Count: 98 Average Difference: 2.552 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 2.870 ppm Count: 134 Average Difference: 2.374 +/- 1.619 ppm DATA CS_STAT_INFO CB RMS: 3.204 ppm Count: 127 Average Difference: 2.832 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 124 Average Difference: 0.052 +/- 0.570 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.610 -0.194 RESID 2 (M): CA 52.847 52.847 55.777 -2.930 RESID 2 (M): CB 30.672 30.672 34.665 -3.993 RESID 3 (A): N 125.563 125.563 126.686 -1.123 RESID 3 (A): HA 4.372 4.372 4.622 -0.250 RESID 3 (A): C 174.728 174.728 175.902 -1.174 RESID 3 (A): CA 49.348 49.348 52.034 -2.686 RESID 3 (A): CB 16.935 16.935 20.456 -3.521 RESID 3 (A): H 8.342 8.342 8.339 0.003 RESID 4 (K): N 121.767 121.767 122.996 -1.229 RESID 4 (K): HA 4.230 4.230 4.549 -0.319 RESID 4 (K): C 174.577 174.577 175.959 -1.382 RESID 4 (K): CA 53.989 53.989 55.505 -1.516 RESID 4 (K): CB 31.555 31.555 32.262 -0.707 RESID 4 (K): H 8.500 8.500 8.500 0.000 RESID 5 (K): N 129.654 129.654 123.826 5.828 RESID 5 (K): HA 4.526 4.526 4.527 -0.001 RESID 5 (K): C 174.731 174.731 176.248 -1.517 RESID 5 (K): CA 54.746 54.746 55.820 -1.074 RESID 5 (K): CB 29.894 29.894 34.013 -4.119 RESID 5 (K): H 10.035 10.035 8.405 1.630 RESID 6 (T): N 126.212 126.212 113.692 12.520 RESID 6 (T): HA 5.654 5.654 5.449 0.205 RESID 6 (T): C 169.897 169.897 172.936 -3.039 RESID 6 (T): CA 60.647 60.647 61.792 -1.145 RESID 6 (T): CB 68.152 68.152 72.203 -4.051 RESID 6 (T): H 8.557 8.557 8.718 -0.161 RESID 7 (L): N 130.776 130.776 125.200 5.576 RESID 7 (L): HA 4.619 4.619 4.905 -0.286 RESID 7 (L): CA 50.096 50.096 53.529 -3.433 RESID 7 (L): CB 41.043 41.043 46.377 -5.334 RESID 7 (L): H 8.610 8.610 8.790 -0.180 RESID 8 (I): N 127.175 127.175 124.841 2.334 RESID 8 (I): HA 4.856 4.856 4.868 -0.012 RESID 8 (I): CA 57.392 57.392 60.421 -3.029 RESID 8 (I): CB 36.864 36.864 39.915 -3.051 RESID 8 (I): H 9.263 9.263 7.966 1.297 RESID 9 (L): N 127.117 127.117 127.853 -0.736 RESID 9 (L): HA 5.696 5.696 4.957 0.739 RESID 9 (L): CA 49.952 49.952 53.075 -3.123 RESID 9 (L): CB 43.827 43.827 43.293 0.534 RESID 9 (L): H 9.262 9.262 8.058 1.204 RESID 10 (Y): N 113.544 113.544 118.662 -5.118 RESID 10 (Y): HA 5.531 5.531 4.941 0.590 RESID 10 (Y): CA 52.829 52.829 55.431 -2.602 RESID 10 (Y): CB 38.615 38.615 40.190 -1.575 RESID 10 (Y): H 7.425 7.425 7.601 -0.176 RESID 11 (Y): N 121.235 121.235 126.012 -4.777 RESID 11 (Y): HA 4.810 4.810 4.830 -0.021 RESID 11 (Y): CA 53.889 53.889 57.007 -3.118 RESID 11 (Y): CB 40.467 40.467 39.983 0.484 RESID 11 (Y): H 7.781 7.781 8.937 -1.156 RESID 14 (S): CA 54.675 54.675 59.907 -5.232 RESID 14 (S): CB 61.621 61.621 62.655 -1.034 RESID 15 (G): N 110.420 110.420 111.963 -1.543 RESID 15 (G): CA 43.727 43.727 46.418 -2.691 RESID 15 (G): H 7.757 7.757 8.565 -0.808 RESID 17 (T): HA 4.122 4.122 4.224 -0.102 RESID 17 (T): CA 64.748 64.748 65.109 -0.361 RESID 17 (T): CB 64.532 64.532 68.257 -3.725 RESID 18 (K): HA 2.918 2.918 3.288 -0.370 RESID 18 (K): C 173.812 173.812 177.424 -3.612 RESID 18 (K): CA 57.003 57.003 60.029 -3.026 RESID 18 (K): CB 29.768 29.768 31.867 -2.099 RESID 19 (K): N 116.699 116.699 116.332 0.367 RESID 19 (K): HA 3.948 3.948 4.079 -0.131 RESID 19 (K): C 177.221 177.221 177.825 -0.604 RESID 19 (K): CA 56.421 56.421 58.368 -1.947 RESID 19 (K): CB 29.634 29.634 32.460 -2.826 RESID 19 (K): H 7.476 7.476 7.634 -0.158 RESID 20 (M): N 118.946 118.946 114.319 4.627 RESID 20 (M): HA 4.474 4.474 4.751 -0.277 RESID 20 (M): C 173.826 173.826 175.496 -1.670 RESID 20 (M): CA 52.285 52.285 54.351 -2.066 RESID 20 (M): CB 26.921 26.921 32.858 -5.937 RESID 20 (M): H 7.457 7.457 7.853 -0.396 RESID 21 (A): N 123.375 123.375 121.397 1.978 RESID 21 (A): HA 3.552 3.552 4.442 -0.890 RESID 21 (A): C 176.542 176.542 178.665 -2.123 RESID 21 (A): CA 52.651 52.651 53.554 -0.903 RESID 21 (A): CB 16.282 16.282 20.401 -4.119 RESID 21 (A): H 8.549 8.549 7.922 0.627 RESID 22 (E): N 116.906 116.906 119.970 -3.064 RESID 22 (E): HA 3.673 3.673 3.942 -0.269 RESID 22 (E): C 176.658 176.658 179.016 -2.358 RESID 22 (E): CA 56.605 56.605 59.516 -2.911 RESID 22 (E): CB 26.649 26.649 29.309 -2.660 RESID 22 (E): H 8.085 8.085 8.316 -0.231 RESID 23 (K): N 123.301 123.301 118.870 4.431 RESID 23 (K): HA 3.820 3.820 3.985 -0.165 RESID 23 (K): C 177.363 177.363 179.020 -1.657 RESID 23 (K): CA 56.971 56.971 59.125 -2.154 RESID 23 (K): CB 29.531 29.531 31.234 -1.703 RESID 23 (K): H 7.703 7.703 8.218 -0.515 RESID 24 (I): N 121.894 121.894 119.629 2.265 RESID 24 (I): HA 3.296 3.296 3.750 -0.454 RESID 24 (I): C 174.944 174.944 178.622 -3.678 RESID 24 (I): CA 63.233 63.233 64.323 -1.090 RESID 24 (I): CB 34.744 34.744 37.210 -2.466 RESID 24 (I): H 8.458 8.458 7.803 0.655 RESID 25 (N): N 118.580 118.580 117.828 0.752 RESID 25 (N): HA 4.234 4.234 4.437 -0.203 RESID 25 (N): C 173.567 173.567 176.280 -2.713 RESID 25 (N): CA 52.324 52.324 55.747 -3.423 RESID 25 (N): CB 38.183 38.183 38.749 -0.566 RESID 25 (N): H 8.273 8.273 8.222 0.051 RESID 26 (S): N 112.132 112.132 112.841 -0.709 RESID 26 (S): HA 4.148 4.148 4.394 -0.246 RESID 26 (S): C 172.083 172.083 174.958 -2.875 RESID 26 (S): CA 57.865 57.865 59.904 -2.039 RESID 26 (S): CB 60.816 60.816 63.648 -2.832 RESID 26 (S): H 7.444 7.444 7.798 -0.354 RESID 27 (E): N 120.080 120.080 118.416 1.664 RESID 27 (E): HA 4.100 4.100 4.428 -0.328 RESID 27 (E): C 173.647 173.647 175.988 -2.341 RESID 27 (E): CA 54.202 54.202 55.700 -1.498 RESID 27 (E): CB 26.884 26.884 31.060 -4.176 RESID 27 (E): H 7.453 7.453 7.625 -0.172 RESID 28 (I): N 118.759 118.759 119.938 -1.179 RESID 28 (I): HA 4.204 4.204 4.247 -0.043 RESID 28 (I): C 172.474 172.474 174.799 -2.325 RESID 28 (I): CA 57.747 57.747 60.171 -2.424 RESID 28 (I): CB 35.798 35.798 40.960 -5.162 RESID 28 (I): H 7.258 7.258 7.299 -0.041 RESID 29 (K): N 130.618 130.618 128.446 2.172 RESID 29 (K): HA 4.005 4.005 4.176 -0.171 RESID 29 (K): C 174.375 174.375 176.157 -1.782 RESID 29 (K): CA 55.659 55.659 58.129 -2.470 RESID 29 (K): CB 29.560 29.560 33.008 -3.448 RESID 29 (K): H 8.588 8.588 8.782 -0.194 RESID 30 (D): N 119.366 119.366 120.294 -0.928 RESID 30 (D): HA 4.402 4.402 4.395 0.007 RESID 30 (D): C 172.580 172.580 175.633 -3.053 RESID 30 (D): CA 53.624 53.624 55.459 -1.835 RESID 30 (D): CB 36.828 36.828 40.587 -3.759 RESID 30 (D): H 8.940 8.940 8.729 0.211 RESID 31 (S): N 114.035 114.035 113.886 0.149 RESID 31 (S): HA 4.781 4.781 4.368 0.413 RESID 31 (S): C 171.136 171.136 174.599 -3.463 RESID 31 (S): CA 55.638 55.638 59.624 -3.986 RESID 31 (S): CB 62.388 62.388 63.982 -1.594 RESID 31 (S): H 8.030 8.030 7.623 0.407 RESID 32 (E): N 121.406 121.406 121.493 -0.087 RESID 32 (E): HA 4.735 4.735 4.726 0.009 RESID 32 (E): C 171.205 171.205 174.561 -3.356 RESID 32 (E): CA 52.069 52.069 55.032 -2.963 RESID 32 (E): CB 30.890 30.890 33.464 -2.574 RESID 32 (E): H 8.188 8.188 8.185 0.003 RESID 33 (L): N 126.143 126.143 117.492 8.651 RESID 33 (L): HA 5.285 5.285 5.442 -0.157 RESID 33 (L): C 173.401 173.401 176.142 -2.741 RESID 33 (L): CA 51.334 51.334 52.508 -1.173 RESID 33 (L): CB 43.623 43.623 44.791 -1.168 RESID 33 (L): H 8.627 8.627 8.208 0.419 RESID 34 (K): N 127.122 127.122 116.784 10.338 RESID 34 (K): HA 4.599 4.599 4.518 0.081 RESID 34 (K): C 169.644 169.644 174.006 -4.362 RESID 34 (K): CA 52.353 52.353 55.515 -3.162 RESID 34 (K): CB 34.172 34.172 36.080 -1.908 RESID 34 (K): H 9.399 9.399 8.509 0.890 RESID 35 (E): N 122.766 122.766 119.253 3.513 RESID 35 (E): HA 3.358 3.358 4.354 -0.996 RESID 35 (E): C 172.875 172.875 174.354 -1.479 RESID 35 (E): CA 52.640 52.640 54.342 -1.702 RESID 35 (E): CB 29.268 29.268 32.734 -3.466 RESID 35 (E): H 8.166 8.166 8.281 -0.115 RESID 36 (V): N 126.674 126.674 118.813 7.861 RESID 36 (V): HA 3.861 3.861 4.149 -0.288 RESID 36 (V): C 171.451 171.451 175.693 -4.242 RESID 36 (V): CA 59.537 59.537 59.983 -0.446 RESID 36 (V): CB 29.689 29.689 32.672 -2.983 RESID 36 (V): H 8.632 8.632 8.019 0.613 RESID 37 (K): N 126.181 126.181 125.341 0.840 RESID 37 (K): HA 4.939 4.939 4.842 0.097 RESID 37 (K): CA 52.179 52.179 53.335 -1.156 RESID 37 (K): CB 32.898 32.898 34.289 -1.391 RESID 37 (K): H 7.867 7.867 8.006 -0.139 RESID 38 (V): N 113.540 113.540 115.713 -2.173 RESID 38 (V): HA 4.686 4.686 4.403 0.283 RESID 38 (V): C 173.633 173.633 175.891 -2.258 RESID 38 (V): CA 57.284 57.284 61.954 -4.670 RESID 38 (V): CB 31.964 31.964 32.577 -0.613 RESID 38 (V): H 8.389 8.389 8.427 -0.038 RESID 39 (S): N 118.860 118.860 115.746 3.114 RESID 39 (S): HA 4.194 4.194 4.645 -0.451 RESID 39 (S): C 173.059 173.059 174.194 -1.135 RESID 39 (S): CA 56.227 56.227 56.642 -0.415 RESID 39 (S): CB 60.771 60.771 65.328 -4.557 RESID 39 (S): H 8.668 8.668 8.390 0.278 RESID 40 (E): N 125.769 125.769 121.501 4.268 RESID 40 (E): HA 4.157 4.157 4.311 -0.154 RESID 40 (E): C 174.484 174.484 175.923 -1.439 RESID 40 (E): CA 55.550 55.550 57.559 -2.009 RESID 40 (E): CB 27.054 27.054 30.066 -3.012 RESID 40 (E): H 8.878 8.878 8.454 0.424 RESID 41 (G): N 112.165 112.165 112.337 -0.172 RESID 41 (G): CA 42.707 42.707 44.494 -1.787 RESID 41 (G): H 8.743 8.743 8.288 0.455 RESID 44 (D): N 122.324 122.324 119.207 3.117 RESID 44 (D): CB 42.156 42.156 42.407 -0.251 RESID 44 (D): H 7.918 7.918 8.639 -0.721 RESID 45 (A): HA 4.062 4.062 4.504 -0.442 RESID 45 (A): CA 51.410 51.410 51.939 -0.529 RESID 45 (A): CB 16.376 16.376 20.767 -4.391 RESID 47 (M): CA 54.118 54.118 54.873 -0.755 RESID 47 (M): CB 27.527 27.527 35.999 -8.472 RESID 48 (Y): N 120.075 120.075 121.859 -1.784 RESID 48 (Y): HA 4.154 4.154 4.397 -0.243 RESID 48 (Y): C 172.217 172.217 175.450 -3.233 RESID 48 (Y): CA 57.377 57.377 58.441 -1.064 RESID 48 (Y): CB 34.496 34.496 37.199 -2.703 RESID 48 (Y): H 7.810 7.810 8.776 -0.966 RESID 49 (K): N 118.369 118.369 123.011 -4.642 RESID 49 (K): H 8.116 8.116 8.106 0.010 RESID 50 (T): N 116.979 116.979 116.501 0.478 RESID 50 (T): CB 66.373 66.373 67.928 -1.555 RESID 50 (T): H 7.741 7.741 7.954 -0.213 RESID 51 (S): N 116.155 116.155 112.034 4.121 RESID 51 (S): HA 3.771 3.771 4.313 -0.542 RESID 51 (S): C 170.563 170.563 171.982 -1.419 RESID 51 (S): CA 54.840 54.840 56.577 -1.737 RESID 51 (S): CB 60.318 60.318 66.150 -5.832 RESID 51 (S): H 7.853 7.853 7.018 0.835 RESID 54 (A): N 123.234 123.234 120.086 3.148 RESID 54 (A): HA 4.248 4.248 4.483 -0.235 RESID 54 (A): CA 51.268 51.268 52.273 -1.005 RESID 54 (A): CB 16.434 16.434 19.534 -3.100 RESID 54 (A): H 8.207 8.207 7.688 0.519 RESID 55 (L): N 118.603 118.603 121.276 -2.673 RESID 55 (L): HA 3.940 3.940 4.223 -0.283 RESID 55 (L): CA 54.711 54.711 56.178 -1.467 RESID 55 (L): CB 38.913 38.913 42.403 -3.490 RESID 55 (L): H 7.960 7.960 8.359 -0.399 RESID 58 (I): HA 3.676 3.676 4.058 -0.382 RESID 58 (I): CA 61.494 61.494 61.584 -0.090 RESID 58 (I): CB 36.054 36.054 39.583 -3.529 RESID 59 (Q): N 117.579 117.579 121.394 -3.815 RESID 59 (Q): HA 4.133 4.133 4.325 -0.192 RESID 59 (Q): CA 54.009 54.009 56.169 -2.160 RESID 59 (Q): CB 26.651 26.651 28.215 -1.565 RESID 59 (Q): H 8.268 8.268 8.417 -0.149 RESID 60 (G): N 107.308 107.308 113.703 -6.395 RESID 60 (G): CA 42.979 42.979 45.049 -2.070 RESID 60 (G): H 7.780 7.780 8.208 -0.428 RESID 61 (N): N 117.747 117.747 118.996 -1.249 RESID 61 (N): HA 4.534 4.534 4.824 -0.290 RESID 61 (N): CA 51.235 51.235 52.677 -1.442 RESID 61 (N): CB 36.424 36.424 38.853 -2.429 RESID 61 (N): H 8.108 8.108 8.357 -0.249 RESID 64 (F): N 120.102 120.102 124.275 -4.173 RESID 64 (F): HA 4.379 4.379 4.936 -0.557 RESID 64 (F): CA 51.748 51.748 53.504 -1.756 RESID 64 (F): CB 35.275 35.275 38.284 -3.009 RESID 64 (F): H 8.300 8.300 6.980 1.320 RESID 65 (P): HA 4.335 4.335 4.614 -0.279 RESID 65 (P): C 173.870 173.870 176.387 -2.517 RESID 65 (P): CA 60.017 60.017 62.630 -2.613 RESID 65 (P): CB 29.635 29.635 32.689 -3.054 RESID 66 (E): N 121.258 121.258 118.949 2.309 RESID 66 (E): HA 4.234 4.234 4.325 -0.091 RESID 66 (E): C 173.981 173.981 176.142 -2.161 RESID 66 (E): CA 53.787 53.787 55.992 -2.205 RESID 66 (E): CB 27.775 27.775 30.655 -2.880 RESID 66 (E): H 8.316 8.316 8.502 -0.186 RESID 67 (I): N 114.290 114.290 111.641 2.649 RESID 67 (I): HA 5.129 5.129 4.853 0.276 RESID 67 (I): C 172.700 172.700 174.701 -2.001 RESID 67 (I): CA 56.439 56.439 58.906 -2.467 RESID 67 (I): CB 39.159 39.159 41.752 -2.593 RESID 67 (I): H 8.366 8.366 8.158 0.208 RESID 68 (Q): N 121.422 121.422 118.611 2.811 RESID 68 (Q): HA 4.501 4.501 4.838 -0.337 RESID 68 (Q): C 171.675 171.675 173.842 -2.167 RESID 68 (Q): CA 52.273 52.273 54.610 -2.337 RESID 68 (Q): CB 27.143 27.143 33.131 -5.988 RESID 68 (Q): H 8.737 8.737 8.679 0.058 RESID 69 (L): N 125.311 125.311 116.141 9.170 RESID 69 (L): HA 4.506 4.506 4.732 -0.226 RESID 69 (L): C 172.634 172.634 174.920 -2.286 RESID 69 (L): CA 51.759 51.759 54.143 -2.384 RESID 69 (L): CB 42.404 42.404 43.259 -0.855 RESID 69 (L): H 8.051 8.051 8.142 -0.091 RESID 70 (D): N 122.763 122.763 119.853 2.910 RESID 70 (D): HA 4.423 4.423 4.695 -0.272 RESID 70 (D): CA 51.610 51.610 53.054 -1.444 RESID 70 (D): CB 38.717 38.717 41.934 -3.217 RESID 70 (D): H 8.313 8.313 8.397 -0.084 RESID 71 (N): N 117.413 117.413 118.548 -1.135 RESID 71 (N): HA 4.337 4.337 4.708 -0.371 RESID 71 (N): C 171.770 171.770 174.596 -2.826 RESID 71 (N): CA 51.491 51.491 53.846 -2.355 RESID 71 (N): CB 35.326 35.326 38.051 -2.725 RESID 71 (N): H 8.407 8.407 8.456 -0.049 RESID 72 (I): N 123.752 123.752 123.110 0.642 RESID 72 (I): HA 3.940 3.940 4.217 -0.277 RESID 72 (I): C 171.621 171.621 174.808 -3.187 RESID 72 (I): CA 57.332 57.332 60.349 -3.017 RESID 72 (I): CB 38.489 38.489 40.133 -1.643 RESID 72 (I): H 7.639 7.639 7.606 0.033 RESID 73 (D): N 125.252 125.252 123.063 2.189 RESID 73 (D): HA 4.625 4.625 4.528 0.097 RESID 73 (D): C 174.034 174.034 175.812 -1.778 RESID 73 (D): CA 49.203 49.203 53.147 -3.944 RESID 73 (D): CB 37.024 37.024 42.565 -5.541 RESID 73 (D): H 8.394 8.394 8.284 0.110 RESID 74 (Y): N 123.108 123.108 124.419 -1.311 RESID 74 (Y): HA 3.878 3.878 4.482 -0.604 RESID 74 (Y): C 173.637 173.637 177.198 -3.561 RESID 74 (Y): CA 59.474 59.474 58.721 0.752 RESID 74 (Y): CB 34.722 34.722 38.516 -3.793 RESID 74 (Y): H 7.392 7.392 8.260 -0.868 RESID 75 (N): N 109.422 109.422 117.338 -7.916 RESID 75 (N): HA 4.926 4.926 4.713 0.213 RESID 75 (N): C 172.574 172.574 176.059 -3.485 RESID 75 (N): CA 52.761 52.761 55.933 -3.172 RESID 75 (N): CB 35.617 35.617 38.993 -3.376 RESID 75 (N): H 8.058 8.058 8.814 -0.756 RESID 76 (N): N 117.422 117.422 116.973 0.449 RESID 76 (N): HA 4.455 4.455 4.678 -0.223 RESID 76 (N): C 171.132 171.132 174.497 -3.365 RESID 76 (N): CA 51.167 51.167 52.883 -1.716 RESID 76 (N): CB 35.728 35.728 38.487 -2.759 RESID 76 (N): H 7.768 7.768 7.766 0.002 RESID 77 (Y): N 116.873 116.873 117.069 -0.196 RESID 77 (Y): HA 4.363 4.363 4.624 -0.261 RESID 77 (Y): C 172.175 172.175 174.791 -2.616 RESID 77 (Y): CA 55.364 55.364 57.720 -2.356 RESID 77 (Y): CB 37.165 37.165 40.963 -3.798 RESID 77 (Y): H 7.825 7.825 7.489 0.336 RESID 78 (D): N 121.271 121.271 119.225 2.046 RESID 78 (D): HA 4.805 4.805 4.969 -0.164 RESID 78 (D): C 172.641 172.641 175.228 -2.587 RESID 78 (D): CA 53.255 53.255 54.191 -0.936 RESID 78 (D): CB 41.075 41.075 44.125 -3.050 RESID 78 (D): H 9.058 9.058 8.620 0.438 RESID 79 (L): N 122.985 122.985 120.548 2.437 RESID 79 (L): HA 5.114 5.114 5.339 -0.225 RESID 79 (L): C 170.721 170.721 174.222 -3.501 RESID 79 (L): CA 51.316 51.316 54.611 -3.295 RESID 79 (L): CB 42.342 42.342 45.274 -2.932 RESID 79 (L): H 7.893 7.893 7.784 0.109 RESID 80 (I): N 126.364 126.364 126.302 0.062 RESID 80 (I): HA 5.089 5.089 4.831 0.258 RESID 80 (I): C 171.580 171.580 174.235 -2.655 RESID 80 (I): CA 57.417 57.417 60.210 -2.793 RESID 80 (I): CB 38.136 38.136 40.222 -2.086 RESID 80 (I): H 8.717 8.717 9.130 -0.413 RESID 81 (L): N 126.199 126.199 127.824 -1.625 RESID 81 (L): HA 5.135 5.135 5.284 -0.149 RESID 81 (L): C 172.979 172.979 175.572 -2.593 RESID 81 (L): CA 49.633 49.633 53.453 -3.820 RESID 81 (L): CB 42.159 42.159 45.271 -3.112 RESID 81 (L): H 9.230 9.230 8.806 0.424 RESID 82 (I): N 120.505 120.505 119.915 0.590 RESID 82 (I): HA 4.916 4.916 4.922 -0.006 RESID 82 (I): C 173.011 173.011 174.874 -1.863 RESID 82 (I): CA 56.828 56.828 59.594 -2.766 RESID 82 (I): CB 38.068 38.068 41.717 -3.649 RESID 82 (I): H 8.796 8.796 8.083 0.713 RESID 83 (G): N 120.857 120.857 111.516 9.341 RESID 83 (G): CA 40.803 40.803 42.740 -1.937 RESID 83 (G): H 9.525 9.525 7.768 1.757 RESID 84 (S): N 116.007 116.007 113.228 2.779 RESID 84 (S): HA 5.476 5.476 4.838 0.638 RESID 84 (S): CA 51.937 51.937 56.107 -4.170 RESID 84 (S): CB 64.533 64.533 64.955 -0.422 RESID 84 (S): H 7.617 7.617 7.685 -0.068 RESID 85 (P): HA 5.201 5.201 4.518 0.683 RESID 85 (P): C 173.574 173.574 175.208 -1.634 RESID 85 (P): CA 59.488 59.488 62.160 -2.672 RESID 85 (P): CB 31.140 31.140 32.807 -1.667 RESID 86 (V): N 117.603 117.603 117.864 -0.261 RESID 86 (V): HA 4.373 4.373 4.401 -0.028 RESID 86 (V): C 172.777 172.777 173.982 -1.205 RESID 86 (V): CA 59.603 59.603 61.914 -2.312 RESID 86 (V): CB 29.573 29.573 35.139 -5.566 RESID 86 (V): H 8.194 8.194 7.689 0.505 RESID 87 (W): N 131.187 131.187 130.502 0.685 RESID 87 (W): HA 5.198 5.198 4.939 0.259 RESID 87 (W): C 173.295 173.295 175.083 -1.788 RESID 87 (W): CA 50.784 50.784 57.535 -6.750 RESID 87 (W): CB 27.746 27.746 31.942 -4.197 RESID 87 (W): H 9.637 9.637 8.632 1.005 RESID 88 (S): N 119.829 119.829 113.091 6.738 RESID 88 (S): HA 3.986 3.986 4.752 -0.766 RESID 88 (S): C 172.375 172.375 174.591 -2.216 RESID 88 (S): CA 55.932 55.932 56.472 -0.540 RESID 88 (S): CB 59.178 59.178 62.341 -3.163 RESID 88 (S): H 9.272 9.272 7.838 1.434 RESID 89 (G): N 101.498 101.498 116.266 -14.768 RESID 89 (G): CA 42.671 42.671 46.894 -4.223 RESID 89 (G): H 7.463 7.463 8.891 -1.428 RESID 90 (Y): N 121.064 121.064 116.233 4.831 RESID 90 (Y): HA 4.216 4.216 4.878 -0.662 RESID 90 (Y): CA 54.090 54.090 54.034 0.056 RESID 90 (Y): CB 37.195 37.195 36.714 0.481 RESID 90 (Y): H 8.064 8.064 8.225 -0.161 RESID 91 (P): HA 4.932 4.932 4.731 0.201 RESID 91 (P): C 171.019 171.019 175.638 -4.619 RESID 91 (P): CA 58.994 58.994 63.547 -4.553 RESID 91 (P): CB 26.493 26.493 32.674 -6.181 RESID 92 (A): N 119.893 119.893 118.872 1.021 RESID 92 (A): HA 3.451 3.451 4.977 -1.526 RESID 92 (A): C 176.477 176.477 177.026 -0.549 RESID 92 (A): CA 49.567 49.567 50.596 -1.028 RESID 92 (A): CB 15.801 15.801 22.168 -6.367 RESID 92 (A): H 7.278 7.278 7.646 -0.368 RESID 93 (T): N 112.992 112.992 110.439 2.553 RESID 93 (T): HA 4.462 4.462 4.944 -0.482 RESID 93 (T): CA 66.871 66.871 60.630 6.241 RESID 93 (T): CB 64.362 64.362 68.412 -4.050 RESID 93 (T): H 6.861 6.861 8.327 -1.466 RESID 94 (P): HA 3.866 3.866 4.594 -0.728 RESID 94 (P): CA 63.021 63.021 63.559 -0.538 RESID 94 (P): CB 29.279 29.279 31.783 -2.504 RESID 95 (I): N 111.298 111.298 118.405 -7.107 RESID 95 (I): HA 3.623 3.623 4.468 -0.845 RESID 95 (I): C 174.264 174.264 175.235 -0.971 RESID 95 (I): CA 57.448 57.448 59.177 -1.729 RESID 95 (I): CB 31.929 31.929 37.430 -5.501 RESID 95 (I): H 7.974 7.974 7.988 -0.014 RESID 96 (K): N 123.045 123.045 121.724 1.321 RESID 96 (K): HA 3.112 3.112 4.491 -1.379 RESID 96 (K): C 174.590 174.590 177.729 -3.139 RESID 96 (K): CA 57.145 57.145 56.945 0.200 RESID 96 (K): CB 28.845 28.845 33.757 -4.912 RESID 96 (K): H 6.958 6.958 7.919 -0.961 RESID 97 (T): N 113.412 113.412 116.621 -3.209 RESID 97 (T): HA 3.461 3.461 4.081 -0.620 RESID 97 (T): C 173.247 173.247 176.418 -3.171 RESID 97 (T): CA 62.809 62.809 66.353 -3.544 RESID 97 (T): CB 65.654 65.654 68.645 -2.991 RESID 97 (T): H 6.366 6.366 8.014 -1.648 RESID 98 (L): N 121.201 121.201 121.943 -0.742 RESID 98 (L): HA 3.634 3.634 4.046 -0.412 RESID 98 (L): C 174.590 174.590 178.510 -3.920 RESID 98 (L): CA 55.621 55.621 58.201 -2.580 RESID 98 (L): CB 39.895 39.895 40.721 -0.826 RESID 98 (L): H 7.554 7.554 8.300 -0.746 RESID 99 (L): N 118.677 118.677 116.894 1.783 RESID 99 (L): HA 3.702 3.702 3.951 -0.249 RESID 99 (L): C 177.457 177.457 178.409 -0.952 RESID 99 (L): CA 55.179 55.179 57.375 -2.196 RESID 99 (L): CB 38.988 38.988 40.189 -1.201 RESID 99 (L): H 8.160 8.160 8.073 0.087 RESID 100 (D): N 118.914 118.914 115.898 3.016 RESID 100 (D): HA 4.229 4.229 4.482 -0.253 RESID 100 (D): C 176.585 176.585 179.261 -2.676 RESID 100 (D): CA 54.516 54.516 56.424 -1.908 RESID 100 (D): CB 37.579 37.579 41.186 -3.607 RESID 100 (D): H 7.872 7.872 7.760 0.112 RESID 101 (Q): N 118.135 118.135 119.169 -1.034 RESID 101 (Q): HA 4.160 4.160 4.262 -0.102 RESID 101 (Q): C 174.601 174.601 178.304 -3.703 RESID 101 (Q): CA 54.960 54.960 58.172 -3.212 RESID 101 (Q): CB 25.550 25.550 29.332 -3.782 RESID 101 (Q): H 7.673 7.673 7.924 -0.251 RESID 102 (M): N 118.420 118.420 117.028 1.392 RESID 102 (M): HA 3.826 3.826 4.287 -0.461 RESID 102 (M): C 172.780 172.780 176.746 -3.966 RESID 102 (M): CA 53.428 53.428 56.937 -3.509 RESID 102 (M): CB 31.221 31.221 31.328 -0.107 RESID 102 (M): H 7.462 7.462 8.199 -0.737 RESID 103 (K): N 116.066 116.066 119.281 -3.215 RESID 103 (K): HA 3.920 3.920 4.152 -0.232 RESID 103 (K): C 173.922 173.922 177.517 -3.595 RESID 103 (K): CA 56.282 56.282 58.355 -2.073 RESID 103 (K): CB 29.491 29.491 31.995 -2.504 RESID 103 (K): H 6.875 6.875 7.705 -0.830 RESID 104 (N): N 114.987 114.987 117.010 -2.023 RESID 104 (N): HA 4.741 4.741 4.854 -0.113 RESID 104 (N): C 172.587 172.587 173.730 -1.143 RESID 104 (N): CA 50.469 50.469 52.774 -2.305 RESID 104 (N): CB 35.822 35.822 39.244 -3.422 RESID 104 (N): H 8.517 8.517 8.003 0.514 RESID 105 (Y): N 122.755 122.755 122.225 0.530 RESID 105 (Y): HA 4.575 4.575 4.781 -0.206 RESID 105 (Y): C 174.260 174.260 174.110 0.150 RESID 105 (Y): CA 55.493 55.493 57.898 -2.405 RESID 105 (Y): CB 36.064 36.064 40.713 -4.649 RESID 105 (Y): H 8.287 8.287 7.895 0.392 RESID 106 (R): N 128.905 128.905 126.472 2.433 RESID 106 (R): HA 4.273 4.273 4.277 -0.004 RESID 106 (R): CA 53.021 53.021 54.894 -1.873 RESID 106 (R): CB 28.130 28.130 33.642 -5.512 RESID 106 (R): H 8.841 8.841 8.414 0.427 RESID 107 (G): CA 42.497 42.497 45.312 -2.814 RESID 108 (E): N 116.989 116.989 121.040 -4.051 RESID 108 (E): HA 4.631 4.631 5.011 -0.380 RESID 108 (E): CA 53.676 53.676 55.484 -1.808 RESID 108 (E): CB 30.402 30.402 34.274 -3.872 RESID 108 (E): H 7.536 7.536 8.440 -0.904 RESID 109 (V): N 123.416 123.416 123.394 0.022 RESID 109 (V): HA 5.321 5.321 5.252 0.069 RESID 109 (V): CA 57.443 57.443 60.240 -2.797 RESID 109 (V): CB 32.661 32.661 34.959 -2.298 RESID 109 (V): H 8.955 8.955 9.010 -0.055 RESID 110 (A): N 127.975 127.975 127.565 0.410 RESID 110 (A): HA 4.677 4.677 5.259 -0.582 RESID 110 (A): CA 47.441 47.441 49.618 -2.177 RESID 110 (A): CB 18.416 18.416 22.131 -3.715 RESID 110 (A): H 8.860 8.860 8.046 0.814 RESID 111 (S): N 110.482 110.482 114.637 -4.155 RESID 111 (S): HA 5.502 5.502 5.105 0.397 RESID 111 (S): CA 51.630 51.630 56.916 -5.286 RESID 111 (S): CB 62.267 62.267 63.531 -1.264 RESID 111 (S): H 7.484 7.484 8.382 -0.898 RESID 112 (F): N 125.082 125.082 121.634 3.448 RESID 112 (F): HA 6.448 6.448 5.377 1.071 RESID 112 (F): CA 50.434 50.434 55.357 -4.923 RESID 112 (F): CB 40.500 40.500 37.603 2.897 RESID 112 (F): H 8.025 8.025 7.804 0.221 RESID 113 (F): N 115.872 115.872 119.634 -3.762 RESID 113 (F): HA 5.924 5.924 5.070 0.854 RESID 113 (F): C 173.293 173.293 175.972 -2.679 RESID 113 (F): CA 50.468 50.468 55.758 -5.290 RESID 113 (F): CB 38.393 38.393 39.169 -0.776 RESID 113 (F): H 7.391 7.391 7.907 -0.516 RESID 114 (T): N 108.721 108.721 108.039 0.682 RESID 114 (T): HA 4.933 4.933 4.546 0.387 RESID 114 (T): C 171.891 171.891 173.972 -2.081 RESID 114 (T): CA 56.815 56.815 61.108 -4.293 RESID 114 (T): CB 67.899 67.899 70.148 -2.249 RESID 114 (T): H 7.951 7.951 8.071 -0.120 RESID 115 (S): N 115.159 115.159 117.325 -2.166 RESID 115 (S): HA 4.608 4.608 4.637 -0.029 RESID 115 (S): C 171.403 171.403 172.990 -1.587 RESID 115 (S): CA 55.570 55.570 58.349 -2.779 RESID 115 (S): CB 61.418 61.418 65.750 -4.332 RESID 115 (S): H 8.229 8.229 7.775 0.454 RESID 116 (A): N 127.211 127.211 126.769 0.442 RESID 116 (A): HA 4.456 4.456 4.642 -0.186 RESID 116 (A): C 175.758 175.758 177.341 -1.583 RESID 116 (A): CA 49.816 49.816 51.902 -2.086 RESID 116 (A): CB 16.831 16.831 19.549 -2.718 RESID 116 (A): H 8.813 8.813 8.550 0.263 RESID 117 (G): N 108.099 108.099 109.923 -1.824 RESID 117 (G): C 171.805 171.805 175.531 -3.726 RESID 117 (G): CA 42.869 42.869 47.382 -4.513 RESID 117 (G): H 8.685 8.685 8.945 -0.260 RESID 118 (T): N 111.284 111.284 109.798 1.486 RESID 118 (T): HA 4.343 4.343 4.332 0.011 RESID 118 (T): C 171.769 171.769 174.053 -2.284 RESID 118 (T): CA 58.933 58.933 62.306 -3.373 RESID 118 (T): CB 67.304 67.304 69.999 -2.695 RESID 118 (T): H 7.998 7.998 8.057 -0.059 RESID 119 (N): N 120.253 120.253 119.368 0.885 RESID 119 (N): HA 4.703 4.703 4.878 -0.175 RESID 119 (N): C 172.353 172.353 174.310 -1.957 RESID 119 (N): CA 50.228 50.228 53.209 -2.981 RESID 119 (N): CB 35.376 35.376 39.231 -3.855 RESID 119 (N): H 8.381 8.381 8.186 0.195 RESID 120 (H): HA 4.086 4.086 4.598 -0.512 RESID 120 (H): C 173.395 173.395 176.302 -2.907 RESID 120 (H): CA 55.139 55.139 56.932 -1.793 RESID 120 (H): CB 28.422 28.422 31.125 -2.703 RESID 121 (K): N 119.527 119.527 121.039 -1.512 RESID 121 (K): HA 3.780 3.780 3.928 -0.148 RESID 121 (K): C 176.053 176.053 177.805 -1.752 RESID 121 (K): CA 56.963 56.963 58.820 -1.857 RESID 121 (K): CB 29.660 29.660 31.552 -1.892 RESID 121 (K): H 8.106 8.106 8.482 -0.376 RESID 122 (A): N 121.585 121.585 120.949 0.636 RESID 122 (A): HA 3.721 3.721 3.704 0.017 RESID 122 (A): C 175.128 175.128 179.090 -3.962 RESID 122 (A): CA 51.591 51.591 54.343 -2.752 RESID 122 (A): CB 15.704 15.704 17.647 -1.943 RESID 122 (A): H 7.702 7.702 7.912 -0.210 RESID 123 (Y): N 118.803 118.803 119.375 -0.572 RESID 123 (Y): HA 3.366 3.366 3.937 -0.571 RESID 123 (Y): CA 60.091 60.091 61.373 -1.282 RESID 123 (Y): CB 35.102 35.102 37.999 -2.897 RESID 123 (Y): H 7.366 7.366 7.727 -0.361 RESID 124 (V): N 117.530 117.530 117.883 -0.353 RESID 124 (V): HA 3.199 3.199 3.567 -0.368 RESID 124 (V): C 175.375 175.375 178.324 -2.949 RESID 124 (V): CA 64.583 64.583 66.747 -2.164 RESID 124 (V): CB 29.203 29.203 30.627 -1.424 RESID 124 (V): H 7.757 7.757 7.504 0.253 RESID 125 (S): N 114.023 114.023 114.142 -0.119 RESID 125 (S): HA 4.035 4.035 4.124 -0.089 RESID 125 (S): C 174.636 174.636 176.735 -2.099 RESID 125 (S): CA 58.885 58.885 61.857 -2.972 RESID 125 (S): CB 59.666 59.666 62.941 -3.275 RESID 125 (S): H 7.622 7.622 7.594 0.028 RESID 126 (H): N 119.457 119.457 121.098 -1.641 RESID 126 (H): HA 4.196 4.196 4.112 0.084 RESID 126 (H): C 172.942 172.942 177.576 -4.634 RESID 126 (H): CA 54.918 54.918 58.392 -3.474 RESID 126 (H): CB 26.079 26.079 29.641 -3.562 RESID 126 (H): H 8.067 8.067 8.183 -0.116 RESID 127 (F): N 120.628 120.628 119.977 0.651 RESID 127 (F): HA 3.199 3.199 3.873 -0.674 RESID 127 (F): C 173.515 173.515 176.667 -3.152 RESID 127 (F): CA 60.681 60.681 59.619 1.062 RESID 127 (F): CB 36.367 36.367 38.674 -2.307 RESID 127 (F): H 9.083 9.083 8.455 0.628 RESID 128 (N): N 114.858 114.858 115.484 -0.626 RESID 128 (N): HA 4.078 4.078 4.176 -0.098 RESID 128 (N): C 175.338 175.338 176.160 -0.822 RESID 128 (N): CA 54.250 54.250 56.069 -1.819 RESID 128 (N): CB 36.021 36.021 38.274 -2.253 RESID 128 (N): H 7.858 7.858 7.697 0.161 RESID 129 (E): N 119.811 119.811 117.230 2.581 RESID 129 (E): HA 4.041 4.041 4.303 -0.262 RESID 129 (E): C 176.941 176.941 178.712 -1.771 RESID 129 (E): CA 56.632 56.632 57.569 -0.937 RESID 129 (E): CB 26.938 26.938 29.750 -2.812 RESID 129 (E): H 7.569 7.569 7.526 0.043 RESID 130 (W): N 120.585 120.585 119.782 0.803 RESID 130 (W): HA 4.472 4.472 4.637 -0.165 RESID 130 (W): C 174.262 174.262 176.545 -2.283 RESID 130 (W): CA 54.673 54.673 57.576 -2.903 RESID 130 (W): CB 26.956 26.956 29.843 -2.887 RESID 130 (W): H 7.964 7.964 7.656 0.308 RESID 131 (A): N 120.522 120.522 117.994 2.528 RESID 131 (A): HA 3.947 3.947 4.473 -0.526 RESID 131 (A): C 172.489 172.489 175.610 -3.121 RESID 131 (A): CA 48.580 48.580 51.096 -2.516 RESID 131 (A): CB 16.539 16.539 18.738 -2.199 RESID 131 (A): H 8.114 8.114 7.673 0.441 RESID 132 (D): N 117.666 117.666 121.062 -3.396 RESID 132 (D): HA 4.206 4.206 4.420 -0.214 RESID 132 (D): C 173.779 173.779 176.150 -2.371 RESID 132 (D): CA 54.313 54.313 54.526 -0.213 RESID 132 (D): CB 39.456 39.456 38.532 0.924 RESID 132 (D): H 6.768 6.768 8.198 -1.430 RESID 133 (G): N 114.922 114.922 109.427 5.495 RESID 133 (G): C 172.101 172.101 174.346 -2.245 RESID 133 (G): CA 42.509 42.509 45.461 -2.952 RESID 133 (G): H 8.645 8.645 8.055 0.590 RESID 134 (L): N 120.101 120.101 120.970 -0.869 RESID 134 (L): HA 4.462 4.462 4.714 -0.252 RESID 134 (L): C 174.098 174.098 176.342 -2.244 RESID 134 (L): CA 51.084 51.084 53.298 -2.214 RESID 134 (L): CB 40.509 40.509 43.008 -2.499 RESID 134 (L): H 8.049 8.049 7.444 0.605 RESID 135 (N): N 119.258 119.258 120.774 -1.516 RESID 135 (N): HA 4.639 4.639 4.724 -0.085 RESID 135 (N): C 170.564 170.564 174.992 -4.428 RESID 135 (N): CA 49.253 49.253 52.579 -3.326 RESID 135 (N): CB 33.618 33.618 38.124 -4.506 RESID 135 (N): H 8.567 8.567 8.691 -0.124 RESID 136 (V): N 125.460 125.460 123.765 1.695 RESID 136 (V): HA 4.596 4.596 4.295 0.301 RESID 136 (V): C 175.318 175.318 176.199 -0.881 RESID 136 (V): CA 58.722 58.722 63.339 -4.617 RESID 136 (V): CB 29.299 29.299 32.335 -3.036 RESID 136 (V): H 7.660 7.660 7.794 -0.134 RESID 137 (I): N 122.021 122.021 123.780 -1.759 RESID 137 (I): HA 4.428 4.428 4.717 -0.289 RESID 137 (I): C 173.943 173.943 175.487 -1.544 RESID 137 (I): CA 58.958 58.958 60.530 -1.572 RESID 137 (I): CB 36.169 36.169 38.790 -2.621 RESID 137 (I): H 9.151 9.151 8.680 0.471 RESID 138 (G): N 108.192 108.192 108.613 -0.421 RESID 138 (G): CA 43.494 43.494 45.851 -2.357 RESID 138 (G): H 6.675 6.675 7.446 -0.771 RESID 139 (V): N 119.673 119.673 119.460 0.213 RESID 139 (V): HA 5.320 5.320 4.534 0.786 RESID 139 (V): C 172.291 172.291 175.184 -2.893 RESID 139 (V): CA 58.209 58.209 62.538 -4.329 RESID 139 (V): CB 32.639 32.639 33.256 -0.617 RESID 139 (V): H 8.158 8.158 8.671 -0.513 RESID 140 (A): N 127.104 127.104 130.190 -3.086 RESID 140 (A): HA 4.596 4.596 5.059 -0.463 RESID 140 (A): C 171.057 171.057 175.860 -4.803 RESID 140 (A): CA 48.883 48.883 50.584 -1.701 RESID 140 (A): CB 21.428 21.428 22.371 -0.943 RESID 140 (A): H 9.145 9.145 8.695 0.450 RESID 141 (R): N 118.828 118.828 120.029 -1.201 RESID 141 (R): HA 2.740 2.740 3.846 -1.106 RESID 141 (R): C 173.524 173.524 176.377 -2.853 RESID 141 (R): CA 51.886 51.886 55.401 -3.514 RESID 141 (R): CB 28.454 28.454 30.277 -1.823 RESID 141 (R): H 7.759 7.759 8.363 -0.604 RESID 142 (D): N 125.557 125.557 119.871 5.686 RESID 142 (D): HA 3.779 3.779 4.249 -0.470 RESID 142 (D): C 169.292 169.292 175.435 -6.143 RESID 142 (D): CA 53.622 53.622 55.934 -2.312 RESID 142 (D): CB 37.080 37.080 39.906 -2.826 RESID 142 (D): H 9.087 9.087 8.818 0.269 RESID 143 (D): N 119.094 119.094 119.740 -0.646 RESID 143 (D): HA 4.254 4.254 4.710 -0.456 RESID 143 (D): C 175.557 175.557 177.098 -1.541 RESID 143 (D): CA 49.079 49.079 53.013 -3.934 RESID 143 (D): CB 36.442 36.442 39.898 -3.456 RESID 143 (D): H 8.175 8.175 8.547 -0.372 RESID 144 (S): N 115.438 115.438 115.927 -0.489 RESID 144 (S): HA 3.745 3.745 4.100 -0.355 RESID 144 (S): C 172.820 172.820 174.538 -1.718 RESID 144 (S): CA 59.336 59.336 60.519 -1.183 RESID 144 (S): CB 60.839 60.839 63.251 -2.412 RESID 144 (S): H 7.742 7.742 7.700 0.042 RESID 145 (E): N 119.631 119.631 117.333 2.298 RESID 145 (E): HA 4.319 4.319 4.022 0.297 RESID 145 (E): C 171.927 171.927 175.470 -3.543 RESID 145 (E): CA 52.084 52.084 55.528 -3.444 RESID 145 (E): CB 26.774 26.774 29.649 -2.875 RESID 145 (E): H 7.924 7.924 7.711 0.213 RESID 146 (V): N 118.791 118.791 120.752 -1.961 RESID 146 (V): HA 2.956 2.956 3.624 -0.668 RESID 146 (V): C 174.582 174.582 176.866 -2.284 RESID 146 (V): CA 64.078 64.078 67.282 -3.204 RESID 146 (V): CB 29.140 29.140 31.613 -2.473 RESID 146 (V): H 6.393 6.393 6.976 -0.583 RESID 147 (D): N 119.410 119.410 115.757 3.653 RESID 147 (D): HA 4.070 4.070 4.278 -0.208 RESID 147 (D): C 174.774 174.774 177.057 -2.283 RESID 147 (D): CA 54.322 54.322 56.946 -2.624 RESID 147 (D): CB 37.204 37.204 40.853 -3.649 RESID 147 (D): H 8.393 8.393 8.701 -0.308 RESID 148 (K): N 119.422 119.422 115.774 3.648 RESID 148 (K): HA 3.951 3.951 4.376 -0.425 RESID 148 (K): C 176.410 176.410 179.508 -3.098 RESID 148 (K): CA 55.736 55.736 57.512 -1.776 RESID 148 (K): CB 29.576 29.576 32.499 -2.923 RESID 148 (K): H 7.078 7.078 7.359 -0.281 RESID 149 (W): N 118.168 118.168 120.621 -2.453 RESID 149 (W): HA 4.601 4.601 4.689 -0.088 RESID 149 (W): C 174.199 174.199 176.696 -2.497 RESID 149 (W): CA 53.795 53.795 58.240 -4.445 RESID 149 (W): CB 27.011 27.011 28.463 -1.452 RESID 149 (W): H 7.914 7.914 8.307 -0.393 RESID 150 (S): N 109.636 109.636 111.979 -2.343 RESID 150 (S): HA 4.242 4.242 4.723 -0.481 RESID 150 (S): C 170.173 170.173 173.562 -3.389 RESID 150 (S): CA 56.912 56.912 57.951 -1.039 RESID 150 (S): CB 62.087 62.087 63.896 -1.809 RESID 150 (S): H 7.814 7.814 7.924 -0.110 N HA C CA CB H RESID 3 (A): -1.123 -0.250 -1.174 -2.686 -3.521 0.003 RESID 4 (K): -1.229 -0.319 -1.382 -1.516 -0.707 0.000 RESID 5 (K): 5.828 -0.001 -1.517 -1.074 -4.119 1.630 RESID 6 (T): 12.520 0.205 -3.039 -1.145 -4.051 -0.161 RESID 7 (L): 5.576 -0.286 ----- -3.433 -5.334 -0.180 RESID 8 (I): 2.334 -0.012 ----- -3.029 -3.051 1.297 RESID 9 (L): -0.736 0.739 ----- -3.123 0.534 1.204 RESID 10 (Y): -5.118 0.590 ----- -2.602 -1.575 -0.176 RESID 11 (Y): -4.777 -0.021 ----- -3.118 0.484 -1.156 RESID 14 (S): ----- ----- ----- -5.232 -1.034 ----- RESID 15 (G): -1.543 ----- ----- -2.691 ----- -0.808 RESID 17 (T): ----- -0.102 ----- -0.361 -3.725 ----- RESID 18 (K): ----- -0.370 -3.612 -3.026 -2.099 ----- RESID 19 (K): 0.367 -0.131 -0.604 -1.947 -2.826 -0.158 RESID 20 (M): 4.627 -0.277 -1.670 -2.066 -5.937 -0.396 RESID 21 (A): 1.978 -0.890 -2.123 -0.903 -4.119 0.627 RESID 22 (E): -3.064 -0.269 -2.358 -2.911 -2.660 -0.231 RESID 23 (K): 4.431 -0.165 -1.657 -2.154 -1.703 -0.515 RESID 24 (I): 2.265 -0.454 -3.678 -1.090 -2.466 0.655 RESID 25 (N): 0.752 -0.203 -2.713 -3.423 -0.566 0.051 RESID 26 (S): -0.709 -0.246 -2.875 -2.039 -2.832 -0.354 RESID 27 (E): 1.664 -0.328 -2.341 -1.498 -4.176 -0.172 RESID 28 (I): -1.179 -0.043 -2.325 -2.424 -5.162 -0.041 RESID 29 (K): 2.172 -0.171 -1.782 -2.470 -3.448 -0.194 RESID 30 (D): -0.928 0.007 -3.053 -1.835 -3.759 0.211 RESID 31 (S): 0.149 0.413 -3.463 -3.986 -1.594 0.407 RESID 32 (E): -0.087 0.009 -3.356 -2.963 -2.574 0.003 RESID 33 (L): 8.651 -0.157 -2.741 -1.173 -1.168 0.419 RESID 34 (K): 10.338 0.081 -4.362 -3.162 -1.908 0.890 RESID 35 (E): 3.513 -0.996 -1.479 -1.702 -3.466 -0.115 RESID 36 (V): 7.861 -0.288 -4.242 -0.446 -2.983 0.613 RESID 37 (K): 0.840 0.097 ----- -1.156 -1.391 -0.139 RESID 38 (V): -2.173 0.283 -2.258 -4.670 -0.613 -0.038 RESID 39 (S): 3.114 -0.451 -1.135 -0.415 -4.557 0.278 RESID 40 (E): 4.268 -0.154 -1.439 -2.009 -3.012 0.424 RESID 41 (G): -0.172 ----- ----- -1.787 ----- 0.455 RESID 44 (D): 3.117 ----- ----- ----- -0.251 -0.721 RESID 45 (A): ----- -0.442 ----- -0.529 -4.391 ----- RESID 47 (M): ----- ----- ----- -0.755 -8.472 ----- RESID 48 (Y): -1.784 -0.243 -3.233 -1.064 -2.703 -0.966 RESID 49 (K): -4.642 ----- ----- ----- ----- 0.010 RESID 50 (T): 0.478 ----- ----- ----- -1.555 -0.213 RESID 51 (S): 4.121 -0.542 -1.419 -1.737 -5.832 0.835 RESID 54 (A): 3.148 -0.235 ----- -1.005 -3.100 0.519 RESID 55 (L): -2.673 -0.283 ----- -1.467 -3.490 -0.399 RESID 58 (I): ----- -0.382 ----- -0.090 -3.529 ----- RESID 59 (Q): -3.815 -0.192 ----- -2.160 -1.565 -0.149 RESID 60 (G): -6.395 ----- ----- -2.070 ----- -0.428 RESID 61 (N): -1.249 -0.290 ----- -1.442 -2.429 -0.249 RESID 64 (F): -4.173 -0.557 ----- -1.756 -3.009 1.320 RESID 65 (P): ----- -0.279 -2.517 -2.613 -3.054 ----- RESID 66 (E): 2.309 -0.091 -2.161 -2.205 -2.880 -0.186 RESID 67 (I): 2.649 0.276 -2.001 -2.467 -2.593 0.208 RESID 68 (Q): 2.811 -0.337 -2.167 -2.337 -5.988 0.058 RESID 69 (L): 9.170 -0.226 -2.286 -2.384 -0.855 -0.091 RESID 70 (D): 2.910 -0.272 ----- -1.444 -3.217 -0.084 RESID 71 (N): -1.135 -0.371 -2.826 -2.355 -2.725 -0.049 RESID 72 (I): 0.642 -0.277 -3.187 -3.017 -1.643 0.033 RESID 73 (D): 2.189 0.097 -1.778 -3.944 -5.541 0.110 RESID 74 (Y): -1.311 -0.604 -3.561 0.752 -3.793 -0.868 RESID 75 (N): -7.916 0.213 -3.485 -3.172 -3.376 -0.756 RESID 76 (N): 0.449 -0.223 -3.365 -1.716 -2.759 0.002 RESID 77 (Y): -0.196 -0.261 -2.616 -2.356 -3.798 0.336 RESID 78 (D): 2.046 -0.164 -2.587 -0.936 -3.050 0.438 RESID 79 (L): 2.437 -0.225 -3.501 -3.295 -2.932 0.109 RESID 80 (I): 0.062 0.258 -2.655 -2.793 -2.086 -0.413 RESID 81 (L): -1.625 -0.149 -2.593 -3.820 -3.112 0.424 RESID 82 (I): 0.590 -0.006 -1.863 -2.766 -3.649 0.713 RESID 83 (G): 9.341 ----- ----- -1.937 ----- 1.757 RESID 84 (S): 2.779 0.638 ----- -4.170 -0.422 -0.068 RESID 85 (P): ----- 0.683 -1.634 -2.672 -1.667 ----- RESID 86 (V): -0.261 -0.028 -1.205 -2.312 -5.566 0.505 RESID 87 (W): 0.685 0.259 -1.788 -6.750 -4.197 1.005 RESID 88 (S): 6.738 -0.766 -2.216 -0.540 -3.163 1.434 RESID 89 (G): -14.768 ----- ----- -4.223 ----- -1.428 RESID 90 (Y): 4.831 -0.662 ----- 0.056 0.481 -0.161 RESID 91 (P): ----- 0.201 -4.619 -4.553 -6.181 ----- RESID 92 (A): 1.021 -1.526 -0.549 -1.028 -6.367 -0.368 RESID 93 (T): 2.553 -0.482 ----- 6.241 -4.050 -1.466 RESID 94 (P): ----- -0.728 ----- -0.538 -2.504 ----- RESID 95 (I): -7.107 -0.845 -0.971 -1.729 -5.501 -0.014 RESID 96 (K): 1.321 -1.379 -3.139 0.200 -4.912 -0.961 RESID 97 (T): -3.209 -0.620 -3.171 -3.544 -2.991 -1.648 RESID 98 (L): -0.742 -0.412 -3.920 -2.580 -0.826 -0.746 RESID 99 (L): 1.783 -0.249 -0.952 -2.196 -1.201 0.087 RESID 100 (D): 3.016 -0.253 -2.676 -1.908 -3.607 0.112 RESID 101 (Q): -1.034 -0.102 -3.703 -3.212 -3.782 -0.251 RESID 102 (M): 1.392 -0.461 -3.966 -3.509 -0.107 -0.737 RESID 103 (K): -3.215 -0.232 -3.595 -2.073 -2.504 -0.830 RESID 104 (N): -2.023 -0.113 -1.143 -2.305 -3.422 0.514 RESID 105 (Y): 0.530 -0.206 0.150 -2.405 -4.649 0.392 RESID 106 (R): 2.433 -0.004 ----- -1.873 -5.512 0.427 RESID 107 (G): ----- ----- ----- -2.814 ----- ----- RESID 108 (E): -4.051 -0.380 ----- -1.808 -3.872 -0.904 RESID 109 (V): 0.022 0.069 ----- -2.797 -2.298 -0.055 RESID 110 (A): 0.410 -0.582 ----- -2.177 -3.715 0.814 RESID 111 (S): -4.155 0.397 ----- -5.286 -1.264 -0.898 RESID 112 (F): 3.448 1.071 ----- -4.923 2.897 0.221 RESID 113 (F): -3.762 0.854 -2.679 -5.290 -0.776 -0.516 RESID 114 (T): 0.682 0.387 -2.081 -4.293 -2.249 -0.120 RESID 115 (S): -2.166 -0.029 -1.587 -2.779 -4.332 0.454 RESID 116 (A): 0.442 -0.186 -1.583 -2.086 -2.718 0.263 RESID 117 (G): -1.824 ----- -3.726 -4.513 ----- -0.260 RESID 118 (T): 1.486 0.011 -2.284 -3.373 -2.695 -0.059 RESID 119 (N): 0.885 -0.175 -1.957 -2.981 -3.855 0.195 RESID 120 (H): ----- -0.512 -2.907 -1.793 -2.703 ----- RESID 121 (K): -1.512 -0.148 -1.752 -1.857 -1.892 -0.376 RESID 122 (A): 0.636 0.017 -3.962 -2.752 -1.943 -0.210 RESID 123 (Y): -0.572 -0.571 ----- -1.282 -2.897 -0.361 RESID 124 (V): -0.353 -0.368 -2.949 -2.164 -1.424 0.253 RESID 125 (S): -0.119 -0.089 -2.099 -2.972 -3.275 0.028 RESID 126 (H): -1.641 0.084 -4.634 -3.474 -3.562 -0.116 RESID 127 (F): 0.651 -0.674 -3.152 1.062 -2.307 0.628 RESID 128 (N): -0.626 -0.098 -0.822 -1.819 -2.253 0.161 RESID 129 (E): 2.581 -0.262 -1.771 -0.937 -2.812 0.043 RESID 130 (W): 0.803 -0.165 -2.283 -2.903 -2.887 0.308 RESID 131 (A): 2.528 -0.526 -3.121 -2.516 -2.199 0.441 RESID 132 (D): -3.396 -0.214 -2.371 -0.213 0.924 -1.430 RESID 133 (G): 5.495 ----- -2.245 -2.952 ----- 0.590 RESID 134 (L): -0.869 -0.252 -2.244 -2.214 -2.499 0.605 RESID 135 (N): -1.516 -0.085 -4.428 -3.326 -4.506 -0.124 RESID 136 (V): 1.695 0.301 -0.881 -4.617 -3.036 -0.134 RESID 137 (I): -1.759 -0.289 -1.544 -1.572 -2.621 0.471 RESID 138 (G): -0.421 ----- ----- -2.357 ----- -0.771 RESID 139 (V): 0.213 0.786 -2.893 -4.329 -0.617 -0.513 RESID 140 (A): -3.086 -0.463 -4.803 -1.701 -0.943 0.450 RESID 141 (R): -1.201 -1.106 -2.853 -3.514 -1.823 -0.604 RESID 142 (D): 5.686 -0.470 -6.143 -2.312 -2.826 0.269 RESID 143 (D): -0.646 -0.456 -1.541 -3.934 -3.456 -0.372 RESID 144 (S): -0.489 -0.355 -1.718 -1.183 -2.412 0.042 RESID 145 (E): 2.298 0.297 -3.543 -3.444 -2.875 0.213 RESID 146 (V): -1.961 -0.668 -2.284 -3.204 -2.473 -0.583 RESID 147 (D): 3.653 -0.208 -2.283 -2.624 -3.649 -0.308 RESID 148 (K): 3.648 -0.425 -3.098 -1.776 -2.923 -0.281 RESID 149 (W): -2.453 -0.088 -2.497 -4.445 -1.452 -0.393 RESID 150 (S): -2.343 -0.481 -3.389 -1.039 -1.809 -0.110 DATA CS_STAT_INFO N RMS: 3.708 ppm Count: 124 Average Difference: -0.524 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 123 Average Difference: 0.191 +/- 0.399 ppm DATA CS_STAT_INFO C RMS: 2.740 ppm Count: 98 Average Difference: 2.524 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 2.749 ppm Count: 134 Average Difference: 2.313 +/- 1.491 ppm DATA CS_STAT_INFO CB RMS: 3.267 ppm Count: 127 Average Difference: 2.828 +/- 1.642 ppm DATA CS_STAT_INFO HN RMS: 0.603 ppm Count: 124 Average Difference: 0.013 +/- 0.605 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.837 -0.421 RESID 2 (M): CA 52.847 52.847 56.255 -3.408 RESID 2 (M): CB 30.672 30.672 33.365 -2.693 RESID 3 (A): N 125.563 125.563 127.701 -2.138 RESID 3 (A): HA 4.372 4.372 4.446 -0.074 RESID 3 (A): C 174.728 174.728 175.132 -0.404 RESID 3 (A): CA 49.348 49.348 51.935 -2.587 RESID 3 (A): CB 16.935 16.935 20.494 -3.559 RESID 3 (A): H 8.342 8.342 8.093 0.249 RESID 4 (K): N 121.767 121.767 123.044 -1.277 RESID 4 (K): HA 4.230 4.230 4.391 -0.161 RESID 4 (K): C 174.577 174.577 175.904 -1.327 RESID 4 (K): CA 53.989 53.989 55.712 -1.723 RESID 4 (K): CB 31.555 31.555 33.378 -1.823 RESID 4 (K): H 8.500 8.500 8.508 -0.008 RESID 5 (K): N 129.654 129.654 122.817 6.837 RESID 5 (K): HA 4.526 4.526 5.280 -0.754 RESID 5 (K): C 174.731 174.731 176.010 -1.279 RESID 5 (K): CA 54.746 54.746 54.521 0.225 RESID 5 (K): CB 29.894 29.894 35.977 -6.083 RESID 5 (K): H 10.035 10.035 8.353 1.682 RESID 6 (T): N 126.212 126.212 115.206 11.006 RESID 6 (T): HA 5.654 5.654 5.272 0.382 RESID 6 (T): C 169.897 169.897 173.148 -3.251 RESID 6 (T): CA 60.647 60.647 61.874 -1.227 RESID 6 (T): CB 68.152 68.152 71.854 -3.702 RESID 6 (T): H 8.557 8.557 8.322 0.235 RESID 7 (L): N 130.776 130.776 125.651 5.125 RESID 7 (L): HA 4.619 4.619 5.031 -0.412 RESID 7 (L): CA 50.096 50.096 53.039 -2.943 RESID 7 (L): CB 41.043 41.043 45.932 -4.889 RESID 7 (L): H 8.610 8.610 8.833 -0.223 RESID 8 (I): N 127.175 127.175 122.812 4.363 RESID 8 (I): HA 4.856 4.856 4.712 0.144 RESID 8 (I): CA 57.392 57.392 60.697 -3.305 RESID 8 (I): CB 36.864 36.864 39.959 -3.095 RESID 8 (I): H 9.263 9.263 8.222 1.041 RESID 9 (L): N 127.117 127.117 127.665 -0.548 RESID 9 (L): HA 5.696 5.696 4.792 0.904 RESID 9 (L): CA 49.952 49.952 53.899 -3.947 RESID 9 (L): CB 43.827 43.827 44.335 -0.508 RESID 9 (L): H 9.262 9.262 8.538 0.724 RESID 10 (Y): N 113.544 113.544 125.702 -12.158 RESID 10 (Y): HA 5.531 5.531 4.849 0.682 RESID 10 (Y): CA 52.829 52.829 56.323 -3.494 RESID 10 (Y): CB 38.615 38.615 40.206 -1.591 RESID 10 (Y): H 7.425 7.425 8.951 -1.526 RESID 11 (Y): N 121.235 121.235 127.968 -6.733 RESID 11 (Y): HA 4.810 4.810 4.851 -0.041 RESID 11 (Y): CA 53.889 53.889 58.150 -4.261 RESID 11 (Y): CB 40.467 40.467 40.637 -0.170 RESID 11 (Y): H 7.781 7.781 8.056 -0.275 RESID 14 (S): CA 54.675 54.675 59.194 -4.519 RESID 14 (S): CB 61.621 61.621 61.186 0.435 RESID 15 (G): N 110.420 110.420 111.318 -0.898 RESID 15 (G): CA 43.727 43.727 46.213 -2.486 RESID 15 (G): H 7.757 7.757 8.532 -0.775 RESID 17 (T): HA 4.122 4.122 3.551 0.571 RESID 17 (T): CA 64.748 64.748 64.898 -0.150 RESID 17 (T): CB 64.532 64.532 67.932 -3.400 RESID 18 (K): HA 2.918 2.918 3.767 -0.849 RESID 18 (K): C 173.812 173.812 178.072 -4.260 RESID 18 (K): CA 57.003 57.003 60.071 -3.068 RESID 18 (K): CB 29.768 29.768 32.281 -2.513 RESID 19 (K): N 116.699 116.699 117.532 -0.833 RESID 19 (K): HA 3.948 3.948 3.948 -0.000 RESID 19 (K): C 177.221 177.221 179.250 -2.029 RESID 19 (K): CA 56.421 56.421 58.994 -2.573 RESID 19 (K): CB 29.634 29.634 31.586 -1.952 RESID 19 (K): H 7.476 7.476 8.000 -0.524 RESID 20 (M): N 118.946 118.946 120.111 -1.165 RESID 20 (M): HA 4.474 4.474 4.215 0.259 RESID 20 (M): C 173.826 173.826 178.245 -4.419 RESID 20 (M): CA 52.285 52.285 58.495 -6.210 RESID 20 (M): CB 26.921 26.921 32.400 -5.479 RESID 20 (M): H 7.457 7.457 7.700 -0.243 RESID 21 (A): N 123.375 123.375 122.290 1.085 RESID 21 (A): HA 3.552 3.552 4.303 -0.751 RESID 21 (A): C 176.542 176.542 179.785 -3.243 RESID 21 (A): CA 52.651 52.651 55.748 -3.098 RESID 21 (A): CB 16.282 16.282 18.094 -1.812 RESID 21 (A): H 8.549 8.549 7.814 0.735 RESID 22 (E): N 116.906 116.906 118.112 -1.206 RESID 22 (E): HA 3.673 3.673 4.065 -0.392 RESID 22 (E): C 176.658 176.658 179.415 -2.757 RESID 22 (E): CA 56.605 56.605 58.832 -2.227 RESID 22 (E): CB 26.649 26.649 29.426 -2.777 RESID 22 (E): H 8.085 8.085 7.924 0.161 RESID 23 (K): N 123.301 123.301 120.616 2.685 RESID 23 (K): HA 3.820 3.820 4.067 -0.247 RESID 23 (K): C 177.363 177.363 179.367 -2.004 RESID 23 (K): CA 56.971 56.971 59.295 -2.324 RESID 23 (K): CB 29.531 29.531 32.406 -2.875 RESID 23 (K): H 7.703 7.703 8.199 -0.496 RESID 24 (I): N 121.894 121.894 119.517 2.377 RESID 24 (I): HA 3.296 3.296 3.807 -0.511 RESID 24 (I): C 174.944 174.944 178.356 -3.412 RESID 24 (I): CA 63.233 63.233 64.977 -1.744 RESID 24 (I): CB 34.744 34.744 37.582 -2.838 RESID 24 (I): H 8.458 8.458 7.865 0.593 RESID 25 (N): N 118.580 118.580 118.726 -0.146 RESID 25 (N): HA 4.234 4.234 4.350 -0.116 RESID 25 (N): C 173.567 173.567 177.528 -3.961 RESID 25 (N): CA 52.324 52.324 56.564 -4.240 RESID 25 (N): CB 38.183 38.183 38.505 -0.322 RESID 25 (N): H 8.273 8.273 8.485 -0.212 RESID 26 (S): N 112.132 112.132 113.853 -1.721 RESID 26 (S): HA 4.148 4.148 4.361 -0.213 RESID 26 (S): C 172.083 172.083 175.111 -3.028 RESID 26 (S): CA 57.865 57.865 60.195 -2.330 RESID 26 (S): CB 60.816 60.816 63.377 -2.561 RESID 26 (S): H 7.444 7.444 8.066 -0.622 RESID 27 (E): N 120.080 120.080 119.737 0.343 RESID 27 (E): HA 4.100 4.100 4.432 -0.332 RESID 27 (E): C 173.647 173.647 177.002 -3.355 RESID 27 (E): CA 54.202 54.202 56.325 -2.123 RESID 27 (E): CB 26.884 26.884 30.064 -3.180 RESID 27 (E): H 7.453 7.453 7.663 -0.210 RESID 28 (I): N 118.759 118.759 119.116 -0.357 RESID 28 (I): HA 4.204 4.204 4.255 -0.051 RESID 28 (I): C 172.474 172.474 174.703 -2.229 RESID 28 (I): CA 57.747 57.747 59.928 -2.181 RESID 28 (I): CB 35.798 35.798 40.507 -4.708 RESID 28 (I): H 7.258 7.258 7.232 0.026 RESID 29 (K): N 130.618 130.618 123.592 7.026 RESID 29 (K): HA 4.005 4.005 4.428 -0.423 RESID 29 (K): C 174.375 174.375 176.692 -2.317 RESID 29 (K): CA 55.659 55.659 55.830 -0.171 RESID 29 (K): CB 29.560 29.560 33.524 -3.964 RESID 29 (K): H 8.588 8.588 8.663 -0.075 RESID 30 (D): N 119.366 119.366 122.576 -3.210 RESID 30 (D): HA 4.402 4.402 4.407 -0.005 RESID 30 (D): C 172.580 172.580 174.678 -2.098 RESID 30 (D): CA 53.624 53.624 55.013 -1.389 RESID 30 (D): CB 36.828 36.828 40.614 -3.786 RESID 30 (D): H 8.940 8.940 8.817 0.123 RESID 31 (S): N 114.035 114.035 112.665 1.370 RESID 31 (S): HA 4.781 4.781 4.808 -0.027 RESID 31 (S): C 171.136 171.136 174.092 -2.956 RESID 31 (S): CA 55.638 55.638 57.779 -2.141 RESID 31 (S): CB 62.388 62.388 64.912 -2.524 RESID 31 (S): H 8.030 8.030 8.093 -0.063 RESID 32 (E): N 121.406 121.406 123.098 -1.692 RESID 32 (E): HA 4.735 4.735 4.670 0.065 RESID 32 (E): C 171.205 171.205 174.273 -3.068 RESID 32 (E): CA 52.069 52.069 55.715 -3.647 RESID 32 (E): CB 30.890 30.890 33.694 -2.804 RESID 32 (E): H 8.188 8.188 8.775 -0.587 RESID 33 (L): N 126.143 126.143 122.517 3.626 RESID 33 (L): HA 5.285 5.285 4.969 0.316 RESID 33 (L): C 173.401 173.401 176.643 -3.242 RESID 33 (L): CA 51.334 51.334 54.036 -2.702 RESID 33 (L): CB 43.623 43.623 44.688 -1.065 RESID 33 (L): H 8.627 8.627 8.511 0.116 RESID 34 (K): N 127.122 127.122 121.997 5.125 RESID 34 (K): HA 4.599 4.599 4.629 -0.030 RESID 34 (K): C 169.644 169.644 174.876 -5.232 RESID 34 (K): CA 52.353 52.353 54.864 -2.511 RESID 34 (K): CB 34.172 34.172 35.669 -1.497 RESID 34 (K): H 9.399 9.399 8.513 0.886 RESID 35 (E): N 122.766 122.766 118.718 4.048 RESID 35 (E): HA 3.358 3.358 4.638 -1.280 RESID 35 (E): C 172.875 172.875 174.758 -1.883 RESID 35 (E): CA 52.640 52.640 55.436 -2.796 RESID 35 (E): CB 29.268 29.268 32.557 -3.289 RESID 35 (E): H 8.166 8.166 8.469 -0.303 RESID 36 (V): N 126.674 126.674 120.833 5.841 RESID 36 (V): HA 3.861 3.861 4.742 -0.881 RESID 36 (V): C 171.451 171.451 174.685 -3.234 RESID 36 (V): CA 59.537 59.537 60.184 -0.648 RESID 36 (V): CB 29.689 29.689 34.971 -5.282 RESID 36 (V): H 8.632 8.632 8.732 -0.100 RESID 37 (K): N 126.181 126.181 127.209 -1.028 RESID 37 (K): HA 4.939 4.939 5.151 -0.212 RESID 37 (K): CA 52.179 52.179 54.456 -2.277 RESID 37 (K): CB 32.898 32.898 35.241 -2.343 RESID 37 (K): H 7.867 7.867 8.462 -0.595 RESID 38 (V): N 113.540 113.540 113.042 0.498 RESID 38 (V): HA 4.686 4.686 4.747 -0.061 RESID 38 (V): C 173.633 173.633 175.870 -2.237 RESID 38 (V): CA 57.284 57.284 59.620 -2.336 RESID 38 (V): CB 31.964 31.964 33.504 -1.540 RESID 38 (V): H 8.389 8.389 8.439 -0.050 RESID 39 (S): N 118.860 118.860 114.258 4.602 RESID 39 (S): HA 4.194 4.194 4.601 -0.406 RESID 39 (S): C 173.059 173.059 173.713 -0.654 RESID 39 (S): CA 56.227 56.227 58.252 -2.025 RESID 39 (S): CB 60.771 60.771 64.038 -3.267 RESID 39 (S): H 8.668 8.668 8.592 0.076 RESID 40 (E): N 125.769 125.769 122.399 3.370 RESID 40 (E): HA 4.157 4.157 4.578 -0.421 RESID 40 (E): C 174.484 174.484 175.711 -1.227 RESID 40 (E): CA 55.550 55.550 55.169 0.382 RESID 40 (E): CB 27.054 27.054 31.015 -3.961 RESID 40 (E): H 8.878 8.878 8.439 0.439 RESID 41 (G): N 112.165 112.165 109.004 3.161 RESID 41 (G): CA 42.707 42.707 45.547 -2.840 RESID 41 (G): H 8.743 8.743 8.633 0.110 RESID 44 (D): N 122.324 122.324 120.036 2.288 RESID 44 (D): CB 42.156 42.156 40.474 1.682 RESID 44 (D): H 7.918 7.918 7.725 0.193 RESID 45 (A): HA 4.062 4.062 3.873 0.189 RESID 45 (A): CA 51.410 51.410 53.244 -1.834 RESID 45 (A): CB 16.376 16.376 18.356 -1.980 RESID 47 (M): CA 54.118 54.118 54.593 -0.475 RESID 47 (M): CB 27.527 27.527 34.530 -7.003 RESID 48 (Y): N 120.075 120.075 118.977 1.098 RESID 48 (Y): HA 4.154 4.154 4.540 -0.386 RESID 48 (Y): C 172.217 172.217 176.730 -4.513 RESID 48 (Y): CA 57.377 57.377 59.650 -2.273 RESID 48 (Y): CB 34.496 34.496 39.024 -4.528 RESID 48 (Y): H 7.810 7.810 8.670 -0.860 RESID 49 (K): N 118.369 118.369 120.357 -1.988 RESID 49 (K): H 8.116 8.116 8.679 -0.563 RESID 50 (T): N 116.979 116.979 113.205 3.774 RESID 50 (T): CB 66.373 66.373 70.369 -3.996 RESID 50 (T): H 7.741 7.741 7.899 -0.158 RESID 51 (S): N 116.155 116.155 116.294 -0.139 RESID 51 (S): HA 3.771 3.771 4.877 -1.106 RESID 51 (S): C 170.563 170.563 173.600 -3.037 RESID 51 (S): CA 54.840 54.840 57.491 -2.651 RESID 51 (S): CB 60.318 60.318 63.795 -3.477 RESID 51 (S): H 7.853 7.853 8.379 -0.526 RESID 54 (A): N 123.234 123.234 121.778 1.456 RESID 54 (A): HA 4.248 4.248 4.080 0.168 RESID 54 (A): CA 51.268 51.268 52.647 -1.379 RESID 54 (A): CB 16.434 16.434 18.398 -1.964 RESID 54 (A): H 8.207 8.207 7.661 0.546 RESID 55 (L): N 118.603 118.603 118.011 0.592 RESID 55 (L): HA 3.940 3.940 3.969 -0.029 RESID 55 (L): CA 54.711 54.711 55.542 -0.831 RESID 55 (L): CB 38.913 38.913 41.869 -2.956 RESID 55 (L): H 7.960 7.960 8.864 -0.904 RESID 58 (I): HA 3.676 3.676 4.144 -0.468 RESID 58 (I): CA 61.494 61.494 61.270 0.224 RESID 58 (I): CB 36.054 36.054 38.507 -2.453 RESID 59 (Q): N 117.579 117.579 119.865 -2.286 RESID 59 (Q): HA 4.133 4.133 4.485 -0.352 RESID 59 (Q): CA 54.009 54.009 54.848 -0.839 RESID 59 (Q): CB 26.651 26.651 30.951 -4.300 RESID 59 (Q): H 8.268 8.268 8.207 0.061 RESID 60 (G): N 107.308 107.308 110.488 -3.180 RESID 60 (G): CA 42.979 42.979 45.724 -2.745 RESID 60 (G): H 7.780 7.780 8.717 -0.937 RESID 61 (N): N 117.747 117.747 118.555 -0.808 RESID 61 (N): HA 4.534 4.534 4.886 -0.352 RESID 61 (N): CA 51.235 51.235 52.845 -1.610 RESID 61 (N): CB 36.424 36.424 39.891 -3.467 RESID 61 (N): H 8.108 8.108 8.179 -0.071 RESID 64 (F): N 120.102 120.102 121.235 -1.133 RESID 64 (F): HA 4.379 4.379 4.534 -0.155 RESID 64 (F): CA 51.748 51.748 56.895 -5.147 RESID 64 (F): CB 35.275 35.275 38.960 -3.685 RESID 64 (F): H 8.300 8.300 8.114 0.186 RESID 65 (P): HA 4.335 4.335 4.477 -0.142 RESID 65 (P): C 173.870 173.870 175.774 -1.904 RESID 65 (P): CA 60.017 60.017 62.867 -2.850 RESID 65 (P): CB 29.635 29.635 32.748 -3.113 RESID 66 (E): N 121.258 121.258 117.482 3.776 RESID 66 (E): HA 4.234 4.234 4.497 -0.263 RESID 66 (E): C 173.981 173.981 176.422 -2.441 RESID 66 (E): CA 53.787 53.787 55.424 -1.637 RESID 66 (E): CB 27.775 27.775 32.108 -4.333 RESID 66 (E): H 8.316 8.316 8.410 -0.094 RESID 67 (I): N 114.290 114.290 114.363 -0.073 RESID 67 (I): HA 5.129 5.129 5.024 0.105 RESID 67 (I): C 172.700 172.700 175.512 -2.812 RESID 67 (I): CA 56.439 56.439 58.966 -2.527 RESID 67 (I): CB 39.159 39.159 41.150 -1.991 RESID 67 (I): H 8.366 8.366 8.262 0.104 RESID 68 (Q): N 121.422 121.422 119.282 2.140 RESID 68 (Q): HA 4.501 4.501 4.705 -0.204 RESID 68 (Q): C 171.675 171.675 173.935 -2.260 RESID 68 (Q): CA 52.273 52.273 55.176 -2.903 RESID 68 (Q): CB 27.143 27.143 33.009 -5.866 RESID 68 (Q): H 8.737 8.737 8.417 0.320 RESID 69 (L): N 125.311 125.311 117.913 7.398 RESID 69 (L): HA 4.506 4.506 4.989 -0.483 RESID 69 (L): C 172.634 172.634 175.335 -2.701 RESID 69 (L): CA 51.759 51.759 53.978 -2.219 RESID 69 (L): CB 42.404 42.404 43.518 -1.114 RESID 69 (L): H 8.051 8.051 8.292 -0.241 RESID 70 (D): N 122.763 122.763 119.457 3.306 RESID 70 (D): HA 4.423 4.423 4.691 -0.268 RESID 70 (D): CA 51.610 51.610 53.785 -2.175 RESID 70 (D): CB 38.717 38.717 42.497 -3.780 RESID 70 (D): H 8.313 8.313 8.642 -0.329 RESID 71 (N): N 117.413 117.413 118.489 -1.076 RESID 71 (N): HA 4.337 4.337 4.642 -0.305 RESID 71 (N): C 171.770 171.770 174.482 -2.712 RESID 71 (N): CA 51.491 51.491 53.853 -2.362 RESID 71 (N): CB 35.326 35.326 37.599 -2.273 RESID 71 (N): H 8.407 8.407 8.546 -0.139 RESID 72 (I): N 123.752 123.752 123.102 0.650 RESID 72 (I): HA 3.940 3.940 4.249 -0.309 RESID 72 (I): C 171.621 171.621 174.528 -2.907 RESID 72 (I): CA 57.332 57.332 60.437 -3.105 RESID 72 (I): CB 38.489 38.489 40.719 -2.230 RESID 72 (I): H 7.639 7.639 7.533 0.106 RESID 73 (D): N 125.252 125.252 125.611 -0.359 RESID 73 (D): HA 4.625 4.625 4.708 -0.083 RESID 73 (D): C 174.034 174.034 176.055 -2.021 RESID 73 (D): CA 49.203 49.203 52.984 -3.781 RESID 73 (D): CB 37.024 37.024 41.337 -4.314 RESID 73 (D): H 8.394 8.394 8.502 -0.108 RESID 74 (Y): N 123.108 123.108 124.213 -1.105 RESID 74 (Y): HA 3.878 3.878 4.395 -0.517 RESID 74 (Y): C 173.637 173.637 177.870 -4.233 RESID 74 (Y): CA 59.474 59.474 60.266 -0.792 RESID 74 (Y): CB 34.722 34.722 38.009 -3.287 RESID 74 (Y): H 7.392 7.392 8.328 -0.936 RESID 75 (N): N 109.422 109.422 116.567 -7.145 RESID 75 (N): HA 4.926 4.926 4.464 0.462 RESID 75 (N): C 172.574 172.574 176.275 -3.701 RESID 75 (N): CA 52.761 52.761 56.062 -3.300 RESID 75 (N): CB 35.617 35.617 38.266 -2.649 RESID 75 (N): H 8.058 8.058 8.421 -0.363 RESID 76 (N): N 117.422 117.422 115.170 2.252 RESID 76 (N): HA 4.455 4.455 4.583 -0.128 RESID 76 (N): C 171.132 171.132 173.783 -2.651 RESID 76 (N): CA 51.167 51.167 53.322 -2.155 RESID 76 (N): CB 35.728 35.728 38.792 -3.064 RESID 76 (N): H 7.768 7.768 7.918 -0.150 RESID 77 (Y): N 116.873 116.873 118.267 -1.394 RESID 77 (Y): HA 4.363 4.363 4.744 -0.381 RESID 77 (Y): C 172.175 172.175 174.938 -2.763 RESID 77 (Y): CA 55.364 55.364 57.325 -1.961 RESID 77 (Y): CB 37.165 37.165 39.865 -2.700 RESID 77 (Y): H 7.825 7.825 7.865 -0.040 RESID 78 (D): N 121.271 121.271 123.799 -2.528 RESID 78 (D): HA 4.805 4.805 4.879 -0.074 RESID 78 (D): C 172.641 172.641 175.512 -2.871 RESID 78 (D): CA 53.255 53.255 55.904 -2.649 RESID 78 (D): CB 41.075 41.075 41.960 -0.885 RESID 78 (D): H 9.058 9.058 8.940 0.118 RESID 79 (L): N 122.985 122.985 118.113 4.872 RESID 79 (L): HA 5.114 5.114 5.003 0.111 RESID 79 (L): C 170.721 170.721 174.512 -3.791 RESID 79 (L): CA 51.316 51.316 54.235 -2.919 RESID 79 (L): CB 42.342 42.342 45.424 -3.082 RESID 79 (L): H 7.893 7.893 7.675 0.218 RESID 80 (I): N 126.364 126.364 125.331 1.033 RESID 80 (I): HA 5.089 5.089 4.586 0.503 RESID 80 (I): C 171.580 171.580 174.054 -2.474 RESID 80 (I): CA 57.417 57.417 60.856 -3.439 RESID 80 (I): CB 38.136 38.136 39.913 -1.778 RESID 80 (I): H 8.717 8.717 9.113 -0.396 RESID 81 (L): N 126.199 126.199 127.797 -1.598 RESID 81 (L): HA 5.135 5.135 5.388 -0.253 RESID 81 (L): C 172.979 172.979 175.698 -2.719 RESID 81 (L): CA 49.633 49.633 53.169 -3.535 RESID 81 (L): CB 42.159 42.159 45.906 -3.747 RESID 81 (L): H 9.230 9.230 8.904 0.326 RESID 82 (I): N 120.505 120.505 118.080 2.425 RESID 82 (I): HA 4.916 4.916 5.149 -0.233 RESID 82 (I): C 173.011 173.011 174.288 -1.277 RESID 82 (I): CA 56.828 56.828 59.434 -2.606 RESID 82 (I): CB 38.068 38.068 42.665 -4.597 RESID 82 (I): H 8.796 8.796 8.004 0.792 RESID 83 (G): N 120.857 120.857 109.116 11.741 RESID 83 (G): CA 40.803 40.803 43.319 -2.516 RESID 83 (G): H 9.525 9.525 7.568 1.957 RESID 84 (S): N 116.007 116.007 113.636 2.371 RESID 84 (S): HA 5.476 5.476 5.107 0.369 RESID 84 (S): CA 51.937 51.937 55.101 -3.164 RESID 84 (S): CB 64.533 64.533 65.437 -0.904 RESID 84 (S): H 7.617 7.617 8.274 -0.657 RESID 85 (P): HA 5.201 5.201 4.663 0.538 RESID 85 (P): C 173.574 173.574 175.507 -1.933 RESID 85 (P): CA 59.488 59.488 62.629 -3.141 RESID 85 (P): CB 31.140 31.140 32.558 -1.418 RESID 86 (V): N 117.603 117.603 118.329 -0.726 RESID 86 (V): HA 4.373 4.373 4.423 -0.050 RESID 86 (V): C 172.777 172.777 174.605 -1.828 RESID 86 (V): CA 59.603 59.603 62.542 -2.939 RESID 86 (V): CB 29.573 29.573 33.252 -3.679 RESID 86 (V): H 8.194 8.194 8.311 -0.117 RESID 87 (W): N 131.187 131.187 127.469 3.718 RESID 87 (W): HA 5.198 5.198 4.777 0.421 RESID 87 (W): C 173.295 173.295 174.561 -1.266 RESID 87 (W): CA 50.784 50.784 57.914 -7.130 RESID 87 (W): CB 27.746 27.746 32.001 -4.255 RESID 87 (W): H 9.637 9.637 8.391 1.246 RESID 88 (S): N 119.829 119.829 113.465 6.364 RESID 88 (S): HA 3.986 3.986 4.820 -0.834 RESID 88 (S): C 172.375 172.375 174.486 -2.111 RESID 88 (S): CA 55.932 55.932 57.902 -1.970 RESID 88 (S): CB 59.178 59.178 63.604 -4.426 RESID 88 (S): H 9.272 9.272 7.595 1.677 RESID 89 (G): N 101.498 101.498 111.208 -9.710 RESID 89 (G): CA 42.671 42.671 46.948 -4.277 RESID 89 (G): H 7.463 7.463 8.521 -1.058 RESID 90 (Y): N 121.064 121.064 112.770 8.294 RESID 90 (Y): HA 4.216 4.216 4.692 -0.476 RESID 90 (Y): CA 54.090 54.090 54.135 -0.045 RESID 90 (Y): CB 37.195 37.195 36.333 0.862 RESID 90 (Y): H 8.064 8.064 7.953 0.111 RESID 91 (P): HA 4.932 4.932 4.454 0.478 RESID 91 (P): C 171.019 171.019 175.916 -4.897 RESID 91 (P): CA 58.994 58.994 63.942 -4.948 RESID 91 (P): CB 26.493 26.493 32.529 -6.036 RESID 92 (A): N 119.893 119.893 120.134 -0.241 RESID 92 (A): HA 3.451 3.451 4.669 -1.218 RESID 92 (A): C 176.477 176.477 175.772 0.705 RESID 92 (A): CA 49.567 49.567 51.242 -1.675 RESID 92 (A): CB 15.801 15.801 21.251 -5.450 RESID 92 (A): H 7.278 7.278 7.853 -0.575 RESID 93 (T): N 112.992 112.992 110.412 2.580 RESID 93 (T): HA 4.462 4.462 5.014 -0.552 RESID 93 (T): CA 66.871 66.871 60.026 6.845 RESID 93 (T): CB 64.362 64.362 68.845 -4.483 RESID 93 (T): H 6.861 6.861 8.291 -1.431 RESID 94 (P): HA 3.866 3.866 4.476 -0.610 RESID 94 (P): CA 63.021 63.021 63.674 -0.653 RESID 94 (P): CB 29.279 29.279 32.218 -2.939 RESID 95 (I): N 111.298 111.298 119.914 -8.616 RESID 95 (I): HA 3.623 3.623 4.432 -0.809 RESID 95 (I): C 174.264 174.264 175.501 -1.237 RESID 95 (I): CA 57.448 57.448 59.103 -1.655 RESID 95 (I): CB 31.929 31.929 36.305 -4.376 RESID 95 (I): H 7.974 7.974 8.201 -0.227 RESID 96 (K): N 123.045 123.045 120.433 2.612 RESID 96 (K): HA 3.112 3.112 4.573 -1.461 RESID 96 (K): C 174.590 174.590 177.656 -3.066 RESID 96 (K): CA 57.145 57.145 57.470 -0.325 RESID 96 (K): CB 28.845 28.845 33.756 -4.911 RESID 96 (K): H 6.958 6.958 8.050 -1.092 RESID 97 (T): N 113.412 113.412 116.107 -2.695 RESID 97 (T): HA 3.461 3.461 3.986 -0.525 RESID 97 (T): C 173.247 173.247 176.923 -3.676 RESID 97 (T): CA 62.809 62.809 65.924 -3.115 RESID 97 (T): CB 65.654 65.654 68.446 -2.792 RESID 97 (T): H 6.366 6.366 8.167 -1.801 RESID 98 (L): N 121.201 121.201 122.370 -1.169 RESID 98 (L): HA 3.634 3.634 4.020 -0.386 RESID 98 (L): C 174.590 174.590 178.125 -3.535 RESID 98 (L): CA 55.621 55.621 57.812 -2.191 RESID 98 (L): CB 39.895 39.895 41.140 -1.245 RESID 98 (L): H 7.554 7.554 8.163 -0.609 RESID 99 (L): N 118.677 118.677 115.974 2.703 RESID 99 (L): HA 3.702 3.702 3.832 -0.130 RESID 99 (L): C 177.457 177.457 178.098 -0.641 RESID 99 (L): CA 55.179 55.179 57.383 -2.204 RESID 99 (L): CB 38.988 38.988 41.364 -2.377 RESID 99 (L): H 8.160 8.160 7.585 0.575 RESID 100 (D): N 118.914 118.914 115.852 3.062 RESID 100 (D): HA 4.229 4.229 4.445 -0.216 RESID 100 (D): C 176.585 176.585 178.963 -2.378 RESID 100 (D): CA 54.516 54.516 56.364 -1.849 RESID 100 (D): CB 37.579 37.579 41.107 -3.528 RESID 100 (D): H 7.872 7.872 7.598 0.274 RESID 101 (Q): N 118.135 118.135 118.879 -0.744 RESID 101 (Q): HA 4.160 4.160 4.291 -0.131 RESID 101 (Q): C 174.601 174.601 177.857 -3.256 RESID 101 (Q): CA 54.960 54.960 57.641 -2.681 RESID 101 (Q): CB 25.550 25.550 29.320 -3.770 RESID 101 (Q): H 7.673 7.673 7.865 -0.192 RESID 102 (M): N 118.420 118.420 117.330 1.090 RESID 102 (M): HA 3.826 3.826 4.380 -0.554 RESID 102 (M): C 172.780 172.780 176.648 -3.868 RESID 102 (M): CA 53.428 53.428 56.674 -3.246 RESID 102 (M): CB 31.221 31.221 31.557 -0.336 RESID 102 (M): H 7.462 7.462 7.781 -0.319 RESID 103 (K): N 116.066 116.066 119.300 -3.234 RESID 103 (K): HA 3.920 3.920 4.265 -0.345 RESID 103 (K): C 173.922 173.922 177.106 -3.184 RESID 103 (K): CA 56.282 56.282 57.979 -1.697 RESID 103 (K): CB 29.491 29.491 31.384 -1.893 RESID 103 (K): H 6.875 6.875 7.761 -0.886 RESID 104 (N): N 114.987 114.987 116.373 -1.386 RESID 104 (N): HA 4.741 4.741 4.885 -0.144 RESID 104 (N): C 172.587 172.587 174.756 -2.169 RESID 104 (N): CA 50.469 50.469 52.420 -1.951 RESID 104 (N): CB 35.822 35.822 40.101 -4.279 RESID 104 (N): H 8.517 8.517 8.079 0.438 RESID 105 (Y): N 122.755 122.755 120.312 2.443 RESID 105 (Y): HA 4.575 4.575 4.447 0.128 RESID 105 (Y): C 174.260 174.260 175.482 -1.222 RESID 105 (Y): CA 55.493 55.493 58.736 -3.243 RESID 105 (Y): CB 36.064 36.064 38.552 -2.488 RESID 105 (Y): H 8.287 8.287 8.169 0.118 RESID 106 (R): N 128.905 128.905 125.342 3.563 RESID 106 (R): HA 4.273 4.273 4.452 -0.179 RESID 106 (R): CA 53.021 53.021 55.590 -2.569 RESID 106 (R): CB 28.130 28.130 30.457 -2.327 RESID 106 (R): H 8.841 8.841 9.150 -0.309 RESID 107 (G): CA 42.497 42.497 45.666 -3.169 RESID 108 (E): N 116.989 116.989 118.173 -1.184 RESID 108 (E): HA 4.631 4.631 5.073 -0.442 RESID 108 (E): CA 53.676 53.676 54.849 -1.173 RESID 108 (E): CB 30.402 30.402 33.998 -3.596 RESID 108 (E): H 7.536 7.536 8.366 -0.830 RESID 109 (V): N 123.416 123.416 118.864 4.552 RESID 109 (V): HA 5.321 5.321 5.239 0.082 RESID 109 (V): CA 57.443 57.443 60.393 -2.950 RESID 109 (V): CB 32.661 32.661 36.021 -3.360 RESID 109 (V): H 8.955 8.955 8.719 0.236 RESID 110 (A): N 127.975 127.975 126.213 1.762 RESID 110 (A): HA 4.677 4.677 4.943 -0.266 RESID 110 (A): CA 47.441 47.441 50.687 -3.246 RESID 110 (A): CB 18.416 18.416 22.062 -3.646 RESID 110 (A): H 8.860 8.860 8.042 0.818 RESID 111 (S): N 110.482 110.482 115.443 -4.961 RESID 111 (S): HA 5.502 5.502 5.133 0.369 RESID 111 (S): CA 51.630 51.630 57.245 -5.615 RESID 111 (S): CB 62.267 62.267 63.751 -1.484 RESID 111 (S): H 7.484 7.484 8.014 -0.530 RESID 112 (F): N 125.082 125.082 124.915 0.167 RESID 112 (F): HA 6.448 6.448 5.227 1.221 RESID 112 (F): CA 50.434 50.434 55.023 -4.589 RESID 112 (F): CB 40.500 40.500 39.314 1.186 RESID 112 (F): H 8.025 8.025 8.907 -0.882 RESID 113 (F): N 115.872 115.872 120.883 -5.011 RESID 113 (F): HA 5.924 5.924 5.166 0.758 RESID 113 (F): C 173.293 173.293 175.344 -2.051 RESID 113 (F): CA 50.468 50.468 55.483 -5.016 RESID 113 (F): CB 38.393 38.393 41.252 -2.859 RESID 113 (F): H 7.391 7.391 7.200 0.191 RESID 114 (T): N 108.721 108.721 109.372 -0.651 RESID 114 (T): HA 4.933 4.933 4.546 0.387 RESID 114 (T): C 171.891 171.891 174.808 -2.917 RESID 114 (T): CA 56.815 56.815 61.322 -4.507 RESID 114 (T): CB 67.899 67.899 69.868 -1.969 RESID 114 (T): H 7.951 7.951 8.772 -0.821 RESID 115 (S): N 115.159 115.159 117.655 -2.496 RESID 115 (S): HA 4.608 4.608 4.712 -0.104 RESID 115 (S): C 171.403 171.403 173.166 -1.763 RESID 115 (S): CA 55.570 55.570 58.029 -2.459 RESID 115 (S): CB 61.418 61.418 64.912 -3.494 RESID 115 (S): H 8.229 8.229 8.063 0.166 RESID 116 (A): N 127.211 127.211 126.660 0.551 RESID 116 (A): HA 4.456 4.456 4.808 -0.352 RESID 116 (A): C 175.758 175.758 177.572 -1.814 RESID 116 (A): CA 49.816 49.816 52.398 -2.582 RESID 116 (A): CB 16.831 16.831 19.813 -2.982 RESID 116 (A): H 8.813 8.813 8.515 0.298 RESID 117 (G): N 108.099 108.099 107.325 0.774 RESID 117 (G): C 171.805 171.805 175.494 -3.689 RESID 117 (G): CA 42.869 42.869 46.588 -3.719 RESID 117 (G): H 8.685 8.685 8.763 -0.078 RESID 118 (T): N 111.284 111.284 109.760 1.524 RESID 118 (T): HA 4.343 4.343 4.282 0.061 RESID 118 (T): C 171.769 171.769 173.451 -1.682 RESID 118 (T): CA 58.933 58.933 61.696 -2.763 RESID 118 (T): CB 67.304 67.304 70.008 -2.704 RESID 118 (T): H 7.998 7.998 7.901 0.097 RESID 119 (N): N 120.253 120.253 119.824 0.429 RESID 119 (N): HA 4.703 4.703 4.883 -0.180 RESID 119 (N): C 172.353 172.353 174.433 -2.080 RESID 119 (N): CA 50.228 50.228 53.632 -3.404 RESID 119 (N): CB 35.376 35.376 39.473 -4.097 RESID 119 (N): H 8.381 8.381 7.851 0.530 RESID 120 (H): HA 4.086 4.086 4.547 -0.461 RESID 120 (H): C 173.395 173.395 176.444 -3.049 RESID 120 (H): CA 55.139 55.139 56.583 -1.444 RESID 120 (H): CB 28.422 28.422 30.992 -2.570 RESID 121 (K): N 119.527 119.527 121.348 -1.821 RESID 121 (K): HA 3.780 3.780 3.839 -0.059 RESID 121 (K): C 176.053 176.053 177.884 -1.831 RESID 121 (K): CA 56.963 56.963 59.121 -2.158 RESID 121 (K): CB 29.660 29.660 31.748 -2.088 RESID 121 (K): H 8.106 8.106 8.654 -0.548 RESID 122 (A): N 121.585 121.585 121.562 0.023 RESID 122 (A): HA 3.721 3.721 3.939 -0.218 RESID 122 (A): C 175.128 175.128 178.910 -3.782 RESID 122 (A): CA 51.591 51.591 54.469 -2.878 RESID 122 (A): CB 15.704 15.704 18.054 -2.350 RESID 122 (A): H 7.702 7.702 8.073 -0.371 RESID 123 (Y): N 118.803 118.803 119.316 -0.513 RESID 123 (Y): HA 3.366 3.366 4.163 -0.797 RESID 123 (Y): CA 60.091 60.091 61.108 -1.017 RESID 123 (Y): CB 35.102 35.102 38.267 -3.165 RESID 123 (Y): H 7.366 7.366 7.760 -0.394 RESID 124 (V): N 117.530 117.530 116.868 0.662 RESID 124 (V): HA 3.199 3.199 3.546 -0.347 RESID 124 (V): C 175.375 175.375 177.853 -2.478 RESID 124 (V): CA 64.583 64.583 66.627 -2.044 RESID 124 (V): CB 29.203 29.203 30.751 -1.548 RESID 124 (V): H 7.757 7.757 7.551 0.206 RESID 125 (S): N 114.023 114.023 115.252 -1.229 RESID 125 (S): HA 4.035 4.035 4.125 -0.090 RESID 125 (S): C 174.636 174.636 176.278 -1.642 RESID 125 (S): CA 58.885 58.885 61.660 -2.775 RESID 125 (S): CB 59.666 59.666 62.822 -3.156 RESID 125 (S): H 7.622 7.622 7.664 -0.042 RESID 126 (H): N 119.457 119.457 122.546 -3.089 RESID 126 (H): HA 4.196 4.196 3.964 0.232 RESID 126 (H): C 172.942 172.942 177.189 -4.247 RESID 126 (H): CA 54.918 54.918 59.632 -4.714 RESID 126 (H): CB 26.079 26.079 29.594 -3.515 RESID 126 (H): H 8.067 8.067 7.823 0.244 RESID 127 (F): N 120.628 120.628 117.386 3.242 RESID 127 (F): HA 3.199 3.199 3.585 -0.386 RESID 127 (F): C 173.515 173.515 176.538 -3.023 RESID 127 (F): CA 60.681 60.681 59.440 1.241 RESID 127 (F): CB 36.367 36.367 38.674 -2.307 RESID 127 (F): H 9.083 9.083 7.964 1.119 RESID 128 (N): N 114.858 114.858 117.379 -2.521 RESID 128 (N): HA 4.078 4.078 4.194 -0.116 RESID 128 (N): C 175.338 175.338 177.866 -2.528 RESID 128 (N): CA 54.250 54.250 56.311 -2.061 RESID 128 (N): CB 36.021 36.021 38.408 -2.387 RESID 128 (N): H 7.858 7.858 7.576 0.282 RESID 129 (E): N 119.811 119.811 119.527 0.284 RESID 129 (E): HA 4.041 4.041 4.107 -0.066 RESID 129 (E): C 176.941 176.941 177.561 -0.620 RESID 129 (E): CA 56.632 56.632 58.879 -2.247 RESID 129 (E): CB 26.938 26.938 29.793 -2.855 RESID 129 (E): H 7.569 7.569 8.433 -0.864 RESID 130 (W): N 120.585 120.585 115.481 5.104 RESID 130 (W): HA 4.472 4.472 4.670 -0.198 RESID 130 (W): C 174.262 174.262 174.929 -0.667 RESID 130 (W): CA 54.673 54.673 55.697 -1.024 RESID 130 (W): CB 26.956 26.956 30.178 -3.222 RESID 130 (W): H 7.964 7.964 7.345 0.619 RESID 131 (A): N 120.522 120.522 118.837 1.685 RESID 131 (A): HA 3.947 3.947 4.218 -0.271 RESID 131 (A): C 172.489 172.489 176.081 -3.592 RESID 131 (A): CA 48.580 48.580 51.876 -3.296 RESID 131 (A): CB 16.539 16.539 19.222 -2.683 RESID 131 (A): H 8.114 8.114 7.125 0.989 RESID 132 (D): N 117.666 117.666 120.506 -2.840 RESID 132 (D): HA 4.206 4.206 4.391 -0.185 RESID 132 (D): C 173.779 173.779 176.245 -2.466 RESID 132 (D): CA 54.313 54.313 54.389 -0.076 RESID 132 (D): CB 39.456 39.456 38.915 0.541 RESID 132 (D): H 6.768 6.768 8.175 -1.407 RESID 133 (G): N 114.922 114.922 108.951 5.971 RESID 133 (G): C 172.101 172.101 174.506 -2.405 RESID 133 (G): CA 42.509 42.509 45.057 -2.548 RESID 133 (G): H 8.645 8.645 7.983 0.662 RESID 134 (L): N 120.101 120.101 121.660 -1.559 RESID 134 (L): HA 4.462 4.462 3.998 0.464 RESID 134 (L): C 174.098 174.098 176.518 -2.420 RESID 134 (L): CA 51.084 51.084 53.795 -2.711 RESID 134 (L): CB 40.509 40.509 41.914 -1.405 RESID 134 (L): H 8.049 8.049 7.313 0.736 RESID 135 (N): N 119.258 119.258 119.973 -0.715 RESID 135 (N): HA 4.639 4.639 4.705 -0.066 RESID 135 (N): C 170.564 170.564 174.478 -3.914 RESID 135 (N): CA 49.253 49.253 53.103 -3.850 RESID 135 (N): CB 33.618 33.618 37.655 -4.037 RESID 135 (N): H 8.567 8.567 8.613 -0.046 RESID 136 (V): N 125.460 125.460 123.245 2.215 RESID 136 (V): HA 4.596 4.596 4.575 0.021 RESID 136 (V): C 175.318 175.318 176.494 -1.176 RESID 136 (V): CA 58.722 58.722 63.099 -4.377 RESID 136 (V): CB 29.299 29.299 32.271 -2.972 RESID 136 (V): H 7.660 7.660 8.058 -0.398 RESID 137 (I): N 122.021 122.021 122.554 -0.533 RESID 137 (I): HA 4.428 4.428 4.733 -0.305 RESID 137 (I): C 173.943 173.943 175.016 -1.073 RESID 137 (I): CA 58.958 58.958 59.898 -0.940 RESID 137 (I): CB 36.169 36.169 39.162 -2.993 RESID 137 (I): H 9.151 9.151 8.687 0.464 RESID 138 (G): N 108.192 108.192 109.486 -1.294 RESID 138 (G): CA 43.494 43.494 45.547 -2.053 RESID 138 (G): H 6.675 6.675 7.576 -0.901 RESID 139 (V): N 119.673 119.673 122.018 -2.345 RESID 139 (V): HA 5.320 5.320 4.511 0.809 RESID 139 (V): C 172.291 172.291 175.479 -3.188 RESID 139 (V): CA 58.209 58.209 61.984 -3.775 RESID 139 (V): CB 32.639 32.639 33.299 -0.660 RESID 139 (V): H 8.158 8.158 8.675 -0.517 RESID 140 (A): N 127.104 127.104 129.495 -2.391 RESID 140 (A): HA 4.596 4.596 5.056 -0.460 RESID 140 (A): C 171.057 171.057 175.208 -4.151 RESID 140 (A): CA 48.883 48.883 51.117 -2.234 RESID 140 (A): CB 21.428 21.428 22.493 -1.065 RESID 140 (A): H 9.145 9.145 8.376 0.769 RESID 141 (R): N 118.828 118.828 121.296 -2.468 RESID 141 (R): HA 2.740 2.740 4.177 -1.437 RESID 141 (R): C 173.524 173.524 176.400 -2.876 RESID 141 (R): CA 51.886 51.886 55.745 -3.858 RESID 141 (R): CB 28.454 28.454 31.013 -2.559 RESID 141 (R): H 7.759 7.759 8.621 -0.862 RESID 142 (D): N 125.557 125.557 124.930 0.627 RESID 142 (D): HA 3.779 3.779 4.371 -0.592 RESID 142 (D): C 169.292 169.292 176.449 -7.157 RESID 142 (D): CA 53.622 53.622 55.835 -2.213 RESID 142 (D): CB 37.080 37.080 41.004 -3.924 RESID 142 (D): H 9.087 9.087 8.035 1.052 RESID 143 (D): N 119.094 119.094 118.437 0.657 RESID 143 (D): HA 4.254 4.254 4.424 -0.170 RESID 143 (D): C 175.557 175.557 177.108 -1.551 RESID 143 (D): CA 49.079 49.079 55.010 -5.931 RESID 143 (D): CB 36.442 36.442 40.173 -3.731 RESID 143 (D): H 8.175 8.175 8.757 -0.582 RESID 144 (S): N 115.438 115.438 115.378 0.060 RESID 144 (S): HA 3.745 3.745 4.168 -0.423 RESID 144 (S): C 172.820 172.820 174.637 -1.817 RESID 144 (S): CA 59.336 59.336 60.378 -1.042 RESID 144 (S): CB 60.839 60.839 63.045 -2.206 RESID 144 (S): H 7.742 7.742 8.251 -0.509 RESID 145 (E): N 119.631 119.631 118.035 1.596 RESID 145 (E): HA 4.319 4.319 4.132 0.187 RESID 145 (E): C 171.927 171.927 176.174 -4.247 RESID 145 (E): CA 52.084 52.084 55.339 -3.255 RESID 145 (E): CB 26.774 26.774 29.964 -3.190 RESID 145 (E): H 7.924 7.924 7.715 0.209 RESID 146 (V): N 118.791 118.791 121.961 -3.170 RESID 146 (V): HA 2.956 2.956 3.325 -0.369 RESID 146 (V): C 174.582 174.582 177.026 -2.444 RESID 146 (V): CA 64.078 64.078 66.749 -2.671 RESID 146 (V): CB 29.140 29.140 31.372 -2.232 RESID 146 (V): H 6.393 6.393 7.972 -1.579 RESID 147 (D): N 119.410 119.410 118.503 0.907 RESID 147 (D): HA 4.070 4.070 4.300 -0.230 RESID 147 (D): C 174.774 174.774 176.549 -1.775 RESID 147 (D): CA 54.322 54.322 56.620 -2.298 RESID 147 (D): CB 37.204 37.204 40.611 -3.407 RESID 147 (D): H 8.393 8.393 8.566 -0.173 RESID 148 (K): N 119.422 119.422 116.031 3.391 RESID 148 (K): HA 3.951 3.951 4.405 -0.454 RESID 148 (K): C 176.410 176.410 177.008 -0.598 RESID 148 (K): CA 55.736 55.736 56.302 -0.566 RESID 148 (K): CB 29.576 29.576 32.491 -2.915 RESID 148 (K): H 7.078 7.078 7.278 -0.200 RESID 149 (W): N 118.168 118.168 121.224 -3.056 RESID 149 (W): HA 4.601 4.601 4.939 -0.338 RESID 149 (W): C 174.199 174.199 175.869 -1.670 RESID 149 (W): CA 53.795 53.795 54.969 -1.174 RESID 149 (W): CB 27.011 27.011 28.087 -1.076 RESID 149 (W): H 7.914 7.914 7.751 0.163 RESID 150 (S): N 109.636 109.636 113.071 -3.435 RESID 150 (S): HA 4.242 4.242 4.557 -0.315 RESID 150 (S): C 170.173 170.173 174.835 -4.662 RESID 150 (S): CA 56.912 56.912 58.470 -1.558 RESID 150 (S): CB 62.087 62.087 64.252 -2.165 RESID 150 (S): H 7.814 7.814 7.873 -0.059 N HA C CA CB H RESID 3 (A): -2.138 -0.074 -0.404 -2.587 -3.559 0.249 RESID 4 (K): -1.277 -0.161 -1.327 -1.723 -1.823 -0.008 RESID 5 (K): 6.837 -0.754 -1.279 0.225 -6.083 1.682 RESID 6 (T): 11.006 0.382 -3.251 -1.227 -3.702 0.235 RESID 7 (L): 5.125 -0.412 ----- -2.943 -4.889 -0.223 RESID 8 (I): 4.363 0.144 ----- -3.305 -3.095 1.041 RESID 9 (L): -0.548 0.904 ----- -3.947 -0.508 0.724 RESID 10 (Y): -12.158 0.682 ----- -3.494 -1.591 -1.526 RESID 11 (Y): -6.733 -0.041 ----- -4.261 -0.170 -0.275 RESID 14 (S): ----- ----- ----- -4.519 0.435 ----- RESID 15 (G): -0.898 ----- ----- -2.486 ----- -0.775 RESID 17 (T): ----- 0.571 ----- -0.150 -3.400 ----- RESID 18 (K): ----- -0.849 -4.260 -3.068 -2.513 ----- RESID 19 (K): -0.833 -0.000 -2.029 -2.573 -1.952 -0.524 RESID 20 (M): -1.165 0.259 -4.419 -6.210 -5.479 -0.243 RESID 21 (A): 1.085 -0.751 -3.243 -3.098 -1.812 0.735 RESID 22 (E): -1.206 -0.392 -2.757 -2.227 -2.777 0.161 RESID 23 (K): 2.685 -0.247 -2.004 -2.324 -2.875 -0.496 RESID 24 (I): 2.377 -0.511 -3.412 -1.744 -2.838 0.593 RESID 25 (N): -0.146 -0.116 -3.961 -4.240 -0.322 -0.212 RESID 26 (S): -1.721 -0.213 -3.028 -2.330 -2.561 -0.622 RESID 27 (E): 0.343 -0.332 -3.355 -2.123 -3.180 -0.210 RESID 28 (I): -0.357 -0.051 -2.229 -2.181 -4.708 0.026 RESID 29 (K): 7.026 -0.423 -2.317 -0.171 -3.964 -0.075 RESID 30 (D): -3.210 -0.005 -2.098 -1.389 -3.786 0.123 RESID 31 (S): 1.370 -0.027 -2.956 -2.141 -2.524 -0.063 RESID 32 (E): -1.692 0.065 -3.068 -3.647 -2.804 -0.587 RESID 33 (L): 3.626 0.316 -3.242 -2.702 -1.065 0.116 RESID 34 (K): 5.125 -0.030 -5.232 -2.511 -1.497 0.886 RESID 35 (E): 4.048 -1.280 -1.883 -2.796 -3.289 -0.303 RESID 36 (V): 5.841 -0.881 -3.234 -0.648 -5.282 -0.100 RESID 37 (K): -1.028 -0.212 ----- -2.277 -2.343 -0.595 RESID 38 (V): 0.498 -0.061 -2.237 -2.336 -1.540 -0.050 RESID 39 (S): 4.602 -0.406 -0.654 -2.025 -3.267 0.076 RESID 40 (E): 3.370 -0.421 -1.227 0.382 -3.961 0.439 RESID 41 (G): 3.161 ----- ----- -2.840 ----- 0.110 RESID 44 (D): 2.288 ----- ----- ----- 1.682 0.193 RESID 45 (A): ----- 0.189 ----- -1.834 -1.980 ----- RESID 47 (M): ----- ----- ----- -0.475 -7.003 ----- RESID 48 (Y): 1.098 -0.386 -4.513 -2.273 -4.528 -0.860 RESID 49 (K): -1.988 ----- ----- ----- ----- -0.563 RESID 50 (T): 3.774 ----- ----- ----- -3.996 -0.158 RESID 51 (S): -0.139 -1.106 -3.037 -2.651 -3.477 -0.526 RESID 54 (A): 1.456 0.168 ----- -1.379 -1.964 0.546 RESID 55 (L): 0.592 -0.029 ----- -0.831 -2.956 -0.904 RESID 58 (I): ----- -0.468 ----- 0.224 -2.453 ----- RESID 59 (Q): -2.286 -0.352 ----- -0.839 -4.300 0.061 RESID 60 (G): -3.180 ----- ----- -2.745 ----- -0.937 RESID 61 (N): -0.808 -0.352 ----- -1.610 -3.467 -0.071 RESID 64 (F): -1.133 -0.155 ----- -5.147 -3.685 0.186 RESID 65 (P): ----- -0.142 -1.904 -2.850 -3.113 ----- RESID 66 (E): 3.776 -0.263 -2.441 -1.637 -4.333 -0.094 RESID 67 (I): -0.073 0.105 -2.812 -2.527 -1.991 0.104 RESID 68 (Q): 2.140 -0.204 -2.260 -2.903 -5.866 0.320 RESID 69 (L): 7.398 -0.483 -2.701 -2.219 -1.114 -0.241 RESID 70 (D): 3.306 -0.268 ----- -2.175 -3.780 -0.329 RESID 71 (N): -1.076 -0.305 -2.712 -2.362 -2.273 -0.139 RESID 72 (I): 0.650 -0.309 -2.907 -3.105 -2.230 0.106 RESID 73 (D): -0.359 -0.083 -2.021 -3.781 -4.314 -0.108 RESID 74 (Y): -1.105 -0.517 -4.233 -0.792 -3.287 -0.936 RESID 75 (N): -7.145 0.462 -3.701 -3.300 -2.649 -0.363 RESID 76 (N): 2.252 -0.128 -2.651 -2.155 -3.064 -0.150 RESID 77 (Y): -1.394 -0.381 -2.763 -1.961 -2.700 -0.040 RESID 78 (D): -2.528 -0.074 -2.871 -2.649 -0.885 0.118 RESID 79 (L): 4.872 0.111 -3.791 -2.919 -3.082 0.218 RESID 80 (I): 1.033 0.503 -2.474 -3.439 -1.778 -0.396 RESID 81 (L): -1.598 -0.253 -2.719 -3.535 -3.747 0.326 RESID 82 (I): 2.425 -0.233 -1.277 -2.606 -4.597 0.792 RESID 83 (G): 11.741 ----- ----- -2.516 ----- 1.957 RESID 84 (S): 2.371 0.369 ----- -3.164 -0.904 -0.657 RESID 85 (P): ----- 0.538 -1.933 -3.141 -1.418 ----- RESID 86 (V): -0.726 -0.050 -1.828 -2.939 -3.679 -0.117 RESID 87 (W): 3.718 0.421 -1.266 -7.130 -4.255 1.246 RESID 88 (S): 6.364 -0.834 -2.111 -1.970 -4.426 1.677 RESID 89 (G): -9.710 ----- ----- -4.277 ----- -1.058 RESID 90 (Y): 8.294 -0.476 ----- -0.045 0.862 0.111 RESID 91 (P): ----- 0.478 -4.897 -4.948 -6.036 ----- RESID 92 (A): -0.241 -1.218 0.705 -1.675 -5.450 -0.575 RESID 93 (T): 2.580 -0.552 ----- 6.845 -4.483 -1.431 RESID 94 (P): ----- -0.610 ----- -0.653 -2.939 ----- RESID 95 (I): -8.616 -0.809 -1.237 -1.655 -4.376 -0.227 RESID 96 (K): 2.612 -1.461 -3.066 -0.325 -4.911 -1.092 RESID 97 (T): -2.695 -0.525 -3.676 -3.115 -2.792 -1.801 RESID 98 (L): -1.169 -0.386 -3.535 -2.191 -1.245 -0.609 RESID 99 (L): 2.703 -0.130 -0.641 -2.204 -2.377 0.575 RESID 100 (D): 3.062 -0.216 -2.378 -1.849 -3.528 0.274 RESID 101 (Q): -0.744 -0.131 -3.256 -2.681 -3.770 -0.192 RESID 102 (M): 1.090 -0.554 -3.868 -3.246 -0.336 -0.319 RESID 103 (K): -3.234 -0.345 -3.184 -1.697 -1.893 -0.886 RESID 104 (N): -1.386 -0.144 -2.169 -1.951 -4.279 0.438 RESID 105 (Y): 2.443 0.128 -1.222 -3.243 -2.488 0.118 RESID 106 (R): 3.563 -0.179 ----- -2.569 -2.327 -0.309 RESID 107 (G): ----- ----- ----- -3.169 ----- ----- RESID 108 (E): -1.184 -0.442 ----- -1.173 -3.596 -0.830 RESID 109 (V): 4.552 0.082 ----- -2.950 -3.360 0.236 RESID 110 (A): 1.762 -0.266 ----- -3.246 -3.646 0.818 RESID 111 (S): -4.961 0.369 ----- -5.615 -1.484 -0.530 RESID 112 (F): 0.167 1.221 ----- -4.589 1.186 -0.882 RESID 113 (F): -5.011 0.758 -2.051 -5.016 -2.859 0.191 RESID 114 (T): -0.651 0.387 -2.917 -4.507 -1.969 -0.821 RESID 115 (S): -2.496 -0.104 -1.763 -2.459 -3.494 0.166 RESID 116 (A): 0.551 -0.352 -1.814 -2.582 -2.982 0.298 RESID 117 (G): 0.774 ----- -3.689 -3.719 ----- -0.078 RESID 118 (T): 1.524 0.061 -1.682 -2.763 -2.704 0.097 RESID 119 (N): 0.429 -0.180 -2.080 -3.404 -4.097 0.530 RESID 120 (H): ----- -0.461 -3.049 -1.444 -2.570 ----- RESID 121 (K): -1.821 -0.059 -1.831 -2.158 -2.088 -0.548 RESID 122 (A): 0.023 -0.218 -3.782 -2.878 -2.350 -0.371 RESID 123 (Y): -0.513 -0.797 ----- -1.017 -3.165 -0.394 RESID 124 (V): 0.662 -0.347 -2.478 -2.044 -1.548 0.206 RESID 125 (S): -1.229 -0.090 -1.642 -2.775 -3.156 -0.042 RESID 126 (H): -3.089 0.232 -4.247 -4.714 -3.515 0.244 RESID 127 (F): 3.242 -0.386 -3.023 1.241 -2.307 1.119 RESID 128 (N): -2.521 -0.116 -2.528 -2.061 -2.387 0.282 RESID 129 (E): 0.284 -0.066 -0.620 -2.247 -2.855 -0.864 RESID 130 (W): 5.104 -0.198 -0.667 -1.024 -3.222 0.619 RESID 131 (A): 1.685 -0.271 -3.592 -3.296 -2.683 0.989 RESID 132 (D): -2.840 -0.185 -2.466 -0.076 0.541 -1.407 RESID 133 (G): 5.971 ----- -2.405 -2.548 ----- 0.662 RESID 134 (L): -1.559 0.464 -2.420 -2.711 -1.405 0.736 RESID 135 (N): -0.715 -0.066 -3.914 -3.850 -4.037 -0.046 RESID 136 (V): 2.215 0.021 -1.176 -4.377 -2.972 -0.398 RESID 137 (I): -0.533 -0.305 -1.073 -0.940 -2.993 0.464 RESID 138 (G): -1.294 ----- ----- -2.053 ----- -0.901 RESID 139 (V): -2.345 0.809 -3.188 -3.775 -0.660 -0.517 RESID 140 (A): -2.391 -0.460 -4.151 -2.234 -1.065 0.769 RESID 141 (R): -2.468 -1.437 -2.876 -3.858 -2.559 -0.862 RESID 142 (D): 0.627 -0.592 -7.157 -2.213 -3.924 1.052 RESID 143 (D): 0.657 -0.170 -1.551 -5.931 -3.731 -0.582 RESID 144 (S): 0.060 -0.423 -1.817 -1.042 -2.206 -0.509 RESID 145 (E): 1.596 0.187 -4.247 -3.255 -3.190 0.209 RESID 146 (V): -3.170 -0.369 -2.444 -2.671 -2.232 -1.579 RESID 147 (D): 0.907 -0.230 -1.775 -2.298 -3.407 -0.173 RESID 148 (K): 3.391 -0.454 -0.598 -0.566 -2.915 -0.200 RESID 149 (W): -3.056 -0.338 -1.670 -1.174 -1.076 0.163 RESID 150 (S): -3.435 -0.315 -4.662 -1.558 -2.165 -0.059 DATA CS_STAT_INFO N RMS: 3.629 ppm Count: 124 Average Difference: -0.488 +/- 3.611 ppm DATA CS_STAT_INFO HA RMS: 0.475 ppm Count: 123 Average Difference: 0.183 +/- 0.440 ppm DATA CS_STAT_INFO C RMS: 2.869 ppm Count: 98 Average Difference: 2.607 +/- 1.204 ppm DATA CS_STAT_INFO CA RMS: 2.903 ppm Count: 134 Average Difference: 2.437 +/- 1.583 ppm DATA CS_STAT_INFO CB RMS: 3.180 ppm Count: 127 Average Difference: 2.821 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.658 ppm Count: 124 Average Difference: 0.074 +/- 0.656 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.850 -0.434 RESID 2 (M): CA 52.847 52.847 55.202 -2.355 RESID 2 (M): CB 30.672 30.672 35.035 -4.363 RESID 3 (A): N 125.563 125.563 127.577 -2.014 RESID 3 (A): HA 4.372 4.372 4.642 -0.270 RESID 3 (A): C 174.728 174.728 176.052 -1.324 RESID 3 (A): CA 49.348 49.348 52.152 -2.804 RESID 3 (A): CB 16.935 16.935 19.910 -2.975 RESID 3 (A): H 8.342 8.342 8.631 -0.289 RESID 4 (K): N 121.767 121.767 124.840 -3.073 RESID 4 (K): HA 4.230 4.230 4.508 -0.278 RESID 4 (K): C 174.577 174.577 175.539 -0.962 RESID 4 (K): CA 53.989 53.989 55.064 -1.075 RESID 4 (K): CB 31.555 31.555 31.483 0.072 RESID 4 (K): H 8.500 8.500 8.410 0.090 RESID 5 (K): N 129.654 129.654 122.429 7.225 RESID 5 (K): HA 4.526 4.526 4.385 0.141 RESID 5 (K): C 174.731 174.731 177.119 -2.388 RESID 5 (K): CA 54.746 54.746 56.039 -1.293 RESID 5 (K): CB 29.894 29.894 32.997 -3.103 RESID 5 (K): H 10.035 10.035 7.773 2.262 RESID 6 (T): N 126.212 126.212 113.972 12.240 RESID 6 (T): HA 5.654 5.654 5.212 0.442 RESID 6 (T): C 169.897 169.897 173.124 -3.227 RESID 6 (T): CA 60.647 60.647 62.085 -1.438 RESID 6 (T): CB 68.152 68.152 72.322 -4.170 RESID 6 (T): H 8.557 8.557 8.237 0.320 RESID 7 (L): N 130.776 130.776 125.673 5.103 RESID 7 (L): HA 4.619 4.619 4.900 -0.281 RESID 7 (L): CA 50.096 50.096 53.863 -3.767 RESID 7 (L): CB 41.043 41.043 46.340 -5.297 RESID 7 (L): H 8.610 8.610 9.089 -0.479 RESID 8 (I): N 127.175 127.175 126.105 1.070 RESID 8 (I): HA 4.856 4.856 4.661 0.195 RESID 8 (I): CA 57.392 57.392 60.697 -3.305 RESID 8 (I): CB 36.864 36.864 38.880 -2.016 RESID 8 (I): H 9.263 9.263 8.339 0.924 RESID 9 (L): N 127.117 127.117 129.089 -1.972 RESID 9 (L): HA 5.696 5.696 4.977 0.719 RESID 9 (L): CA 49.952 49.952 53.722 -3.770 RESID 9 (L): CB 43.827 43.827 42.373 1.454 RESID 9 (L): H 9.262 9.262 8.465 0.797 RESID 10 (Y): N 113.544 113.544 121.736 -8.192 RESID 10 (Y): HA 5.531 5.531 5.110 0.421 RESID 10 (Y): CA 52.829 52.829 54.684 -1.855 RESID 10 (Y): CB 38.615 38.615 40.375 -1.760 RESID 10 (Y): H 7.425 7.425 8.364 -0.939 RESID 11 (Y): N 121.235 121.235 121.744 -0.509 RESID 11 (Y): HA 4.810 4.810 5.206 -0.396 RESID 11 (Y): CA 53.889 53.889 58.037 -4.148 RESID 11 (Y): CB 40.467 40.467 40.481 -0.014 RESID 11 (Y): H 7.781 7.781 8.119 -0.338 RESID 14 (S): CA 54.675 54.675 57.176 -2.501 RESID 14 (S): CB 61.621 61.621 65.753 -4.132 RESID 15 (G): N 110.420 110.420 108.360 2.060 RESID 15 (G): CA 43.727 43.727 45.977 -2.249 RESID 15 (G): H 7.757 7.757 8.787 -1.030 RESID 17 (T): HA 4.122 4.122 3.824 0.298 RESID 17 (T): CA 64.748 64.748 64.856 -0.108 RESID 17 (T): CB 64.532 64.532 67.947 -3.415 RESID 18 (K): HA 2.918 2.918 3.309 -0.391 RESID 18 (K): C 173.812 173.812 177.907 -4.095 RESID 18 (K): CA 57.003 57.003 59.898 -2.894 RESID 18 (K): CB 29.768 29.768 32.029 -2.261 RESID 19 (K): N 116.699 116.699 117.489 -0.790 RESID 19 (K): HA 3.948 3.948 3.942 0.006 RESID 19 (K): C 177.221 177.221 179.084 -1.863 RESID 19 (K): CA 56.421 56.421 59.384 -2.963 RESID 19 (K): CB 29.634 29.634 32.147 -2.513 RESID 19 (K): H 7.476 7.476 7.442 0.034 RESID 20 (M): N 118.946 118.946 118.551 0.395 RESID 20 (M): HA 4.474 4.474 4.146 0.328 RESID 20 (M): C 173.826 173.826 178.262 -4.436 RESID 20 (M): CA 52.285 52.285 58.597 -6.312 RESID 20 (M): CB 26.921 26.921 32.459 -5.538 RESID 20 (M): H 7.457 7.457 7.725 -0.268 RESID 21 (A): N 123.375 123.375 121.476 1.899 RESID 21 (A): HA 3.552 3.552 4.068 -0.516 RESID 21 (A): C 176.542 176.542 179.519 -2.977 RESID 21 (A): CA 52.651 52.651 55.446 -2.795 RESID 21 (A): CB 16.282 16.282 18.133 -1.851 RESID 21 (A): H 8.549 8.549 8.059 0.490 RESID 22 (E): N 116.906 116.906 118.075 -1.169 RESID 22 (E): HA 3.673 3.673 3.955 -0.282 RESID 22 (E): C 176.658 176.658 179.190 -2.532 RESID 22 (E): CA 56.605 56.605 59.213 -2.608 RESID 22 (E): CB 26.649 26.649 29.502 -2.853 RESID 22 (E): H 8.085 8.085 8.349 -0.264 RESID 23 (K): N 123.301 123.301 120.036 3.265 RESID 23 (K): HA 3.820 3.820 4.026 -0.206 RESID 23 (K): C 177.363 177.363 179.310 -1.947 RESID 23 (K): CA 56.971 56.971 59.258 -2.287 RESID 23 (K): CB 29.531 29.531 32.330 -2.799 RESID 23 (K): H 7.703 7.703 7.431 0.272 RESID 24 (I): N 121.894 121.894 119.091 2.803 RESID 24 (I): HA 3.296 3.296 3.575 -0.279 RESID 24 (I): C 174.944 174.944 177.906 -2.962 RESID 24 (I): CA 63.233 63.233 65.334 -2.101 RESID 24 (I): CB 34.744 34.744 37.425 -2.682 RESID 24 (I): H 8.458 8.458 7.613 0.845 RESID 25 (N): N 118.580 118.580 118.290 0.290 RESID 25 (N): HA 4.234 4.234 4.408 -0.174 RESID 25 (N): C 173.567 173.567 177.776 -4.209 RESID 25 (N): CA 52.324 52.324 56.171 -3.847 RESID 25 (N): CB 38.183 38.183 38.503 -0.320 RESID 25 (N): H 8.273 8.273 8.107 0.166 RESID 26 (S): N 112.132 112.132 114.176 -2.044 RESID 26 (S): HA 4.148 4.148 4.480 -0.332 RESID 26 (S): C 172.083 172.083 175.218 -3.135 RESID 26 (S): CA 57.865 57.865 60.191 -2.326 RESID 26 (S): CB 60.816 60.816 63.083 -2.267 RESID 26 (S): H 7.444 7.444 8.042 -0.598 RESID 27 (E): N 120.080 120.080 120.011 0.069 RESID 27 (E): HA 4.100 4.100 4.412 -0.312 RESID 27 (E): C 173.647 173.647 175.650 -2.003 RESID 27 (E): CA 54.202 54.202 56.648 -2.446 RESID 27 (E): CB 26.884 26.884 30.770 -3.886 RESID 27 (E): H 7.453 7.453 7.592 -0.139 RESID 28 (I): N 118.759 118.759 117.925 0.834 RESID 28 (I): HA 4.204 4.204 4.324 -0.120 RESID 28 (I): C 172.474 172.474 174.923 -2.449 RESID 28 (I): CA 57.747 57.747 59.596 -1.849 RESID 28 (I): CB 35.798 35.798 41.245 -5.447 RESID 28 (I): H 7.258 7.258 7.193 0.065 RESID 29 (K): N 130.618 130.618 124.058 6.560 RESID 29 (K): HA 4.005 4.005 4.357 -0.352 RESID 29 (K): C 174.375 174.375 176.507 -2.132 RESID 29 (K): CA 55.659 55.659 56.491 -0.832 RESID 29 (K): CB 29.560 29.560 33.558 -3.998 RESID 29 (K): H 8.588 8.588 8.767 -0.179 RESID 30 (D): N 119.366 119.366 120.502 -1.136 RESID 30 (D): HA 4.402 4.402 4.385 0.017 RESID 30 (D): C 172.580 172.580 175.180 -2.600 RESID 30 (D): CA 53.624 53.624 54.921 -1.297 RESID 30 (D): CB 36.828 36.828 40.691 -3.863 RESID 30 (D): H 8.940 8.940 8.784 0.156 RESID 31 (S): N 114.035 114.035 114.199 -0.164 RESID 31 (S): HA 4.781 4.781 5.061 -0.280 RESID 31 (S): C 171.136 171.136 174.548 -3.412 RESID 31 (S): CA 55.638 55.638 58.254 -2.616 RESID 31 (S): CB 62.388 62.388 65.141 -2.753 RESID 31 (S): H 8.030 8.030 8.147 -0.117 RESID 32 (E): N 121.406 121.406 120.833 0.573 RESID 32 (E): HA 4.735 4.735 4.774 -0.039 RESID 32 (E): C 171.205 171.205 174.941 -3.736 RESID 32 (E): CA 52.069 52.069 54.811 -2.742 RESID 32 (E): CB 30.890 30.890 33.703 -2.813 RESID 32 (E): H 8.188 8.188 8.423 -0.235 RESID 33 (L): N 126.143 126.143 116.993 9.150 RESID 33 (L): HA 5.285 5.285 5.422 -0.137 RESID 33 (L): C 173.401 173.401 175.768 -2.367 RESID 33 (L): CA 51.334 51.334 53.394 -2.060 RESID 33 (L): CB 43.623 43.623 44.476 -0.853 RESID 33 (L): H 8.627 8.627 8.389 0.238 RESID 34 (K): N 127.122 127.122 124.377 2.745 RESID 34 (K): HA 4.599 4.599 4.698 -0.099 RESID 34 (K): C 169.644 169.644 174.233 -4.589 RESID 34 (K): CA 52.353 52.353 54.043 -1.690 RESID 34 (K): CB 34.172 34.172 37.141 -2.969 RESID 34 (K): H 9.399 9.399 9.194 0.205 RESID 35 (E): N 122.766 122.766 121.842 0.924 RESID 35 (E): HA 3.358 3.358 4.479 -1.121 RESID 35 (E): C 172.875 172.875 175.691 -2.816 RESID 35 (E): CA 52.640 52.640 55.083 -2.443 RESID 35 (E): CB 29.268 29.268 31.123 -1.855 RESID 35 (E): H 8.166 8.166 8.486 -0.320 RESID 36 (V): N 126.674 126.674 125.120 1.554 RESID 36 (V): HA 3.861 3.861 4.138 -0.277 RESID 36 (V): C 171.451 171.451 175.405 -3.954 RESID 36 (V): CA 59.537 59.537 62.241 -2.704 RESID 36 (V): CB 29.689 29.689 31.695 -2.006 RESID 36 (V): H 8.632 8.632 8.619 0.013 RESID 37 (K): N 126.181 126.181 123.162 3.019 RESID 37 (K): HA 4.939 4.939 4.787 0.152 RESID 37 (K): CA 52.179 52.179 54.617 -2.438 RESID 37 (K): CB 32.898 32.898 35.040 -2.142 RESID 37 (K): H 7.867 7.867 8.623 -0.756 RESID 38 (V): N 113.540 113.540 115.305 -1.765 RESID 38 (V): HA 4.686 4.686 4.381 0.305 RESID 38 (V): C 173.633 173.633 175.596 -1.963 RESID 38 (V): CA 57.284 57.284 61.002 -3.718 RESID 38 (V): CB 31.964 31.964 33.166 -1.202 RESID 38 (V): H 8.389 8.389 8.294 0.095 RESID 39 (S): N 118.860 118.860 117.823 1.037 RESID 39 (S): HA 4.194 4.194 4.544 -0.350 RESID 39 (S): C 173.059 173.059 174.537 -1.478 RESID 39 (S): CA 56.227 56.227 58.047 -1.820 RESID 39 (S): CB 60.771 60.771 64.385 -3.614 RESID 39 (S): H 8.668 8.668 8.408 0.260 RESID 40 (E): N 125.769 125.769 119.171 6.598 RESID 40 (E): HA 4.157 4.157 3.873 0.284 RESID 40 (E): C 174.484 174.484 176.625 -2.141 RESID 40 (E): CA 55.550 55.550 56.281 -0.731 RESID 40 (E): CB 27.054 27.054 30.495 -3.441 RESID 40 (E): H 8.878 8.878 8.344 0.534 RESID 41 (G): N 112.165 112.165 107.807 4.358 RESID 41 (G): CA 42.707 42.707 44.732 -2.025 RESID 41 (G): H 8.743 8.743 7.744 0.999 RESID 44 (D): N 122.324 122.324 119.717 2.607 RESID 44 (D): CB 42.156 42.156 40.803 1.353 RESID 44 (D): H 7.918 7.918 8.619 -0.701 RESID 45 (A): HA 4.062 4.062 4.444 -0.382 RESID 45 (A): CA 51.410 51.410 51.034 0.376 RESID 45 (A): CB 16.376 16.376 20.988 -4.612 RESID 47 (M): CA 54.118 54.118 58.387 -4.269 RESID 47 (M): CB 27.527 27.527 32.950 -5.423 RESID 48 (Y): N 120.075 120.075 116.515 3.560 RESID 48 (Y): HA 4.154 4.154 4.731 -0.577 RESID 48 (Y): C 172.217 172.217 175.445 -3.228 RESID 48 (Y): CA 57.377 57.377 57.730 -0.353 RESID 48 (Y): CB 34.496 34.496 37.657 -3.160 RESID 48 (Y): H 7.810 7.810 8.193 -0.383 RESID 49 (K): N 118.369 118.369 121.809 -3.440 RESID 49 (K): H 8.116 8.116 8.527 -0.411 RESID 50 (T): N 116.979 116.979 118.001 -1.022 RESID 50 (T): CB 66.373 66.373 67.970 -1.597 RESID 50 (T): H 7.741 7.741 8.447 -0.706 RESID 51 (S): N 116.155 116.155 120.186 -4.031 RESID 51 (S): HA 3.771 3.771 4.652 -0.881 RESID 51 (S): C 170.563 170.563 172.950 -2.387 RESID 51 (S): CA 54.840 54.840 58.256 -3.416 RESID 51 (S): CB 60.318 60.318 64.974 -4.656 RESID 51 (S): H 7.853 7.853 7.927 -0.074 RESID 54 (A): N 123.234 123.234 120.715 2.519 RESID 54 (A): HA 4.248 4.248 4.712 -0.464 RESID 54 (A): CA 51.268 51.268 52.501 -1.233 RESID 54 (A): CB 16.434 16.434 20.367 -3.933 RESID 54 (A): H 8.207 8.207 8.554 -0.347 RESID 55 (L): N 118.603 118.603 119.349 -0.746 RESID 55 (L): HA 3.940 3.940 4.557 -0.617 RESID 55 (L): CA 54.711 54.711 55.919 -1.208 RESID 55 (L): CB 38.913 38.913 42.418 -3.505 RESID 55 (L): H 7.960 7.960 8.100 -0.140 RESID 58 (I): HA 3.676 3.676 4.040 -0.364 RESID 58 (I): CA 61.494 61.494 62.135 -0.640 RESID 58 (I): CB 36.054 36.054 39.337 -3.283 RESID 59 (Q): N 117.579 117.579 120.358 -2.779 RESID 59 (Q): HA 4.133 4.133 4.293 -0.160 RESID 59 (Q): CA 54.009 54.009 56.730 -2.721 RESID 59 (Q): CB 26.651 26.651 28.876 -2.225 RESID 59 (Q): H 8.268 8.268 7.999 0.269 RESID 60 (G): N 107.308 107.308 115.478 -8.170 RESID 60 (G): CA 42.979 42.979 46.056 -3.078 RESID 60 (G): H 7.780 7.780 8.999 -1.219 RESID 61 (N): N 117.747 117.747 119.800 -2.053 RESID 61 (N): HA 4.534 4.534 4.768 -0.234 RESID 61 (N): CA 51.235 51.235 53.309 -2.074 RESID 61 (N): CB 36.424 36.424 39.070 -2.646 RESID 61 (N): H 8.108 8.108 8.011 0.097 RESID 64 (F): N 120.102 120.102 114.521 5.581 RESID 64 (F): HA 4.379 4.379 4.765 -0.386 RESID 64 (F): CA 51.748 51.748 54.831 -3.083 RESID 64 (F): CB 35.275 35.275 39.305 -4.030 RESID 64 (F): H 8.300 8.300 7.090 1.210 RESID 65 (P): HA 4.335 4.335 4.609 -0.274 RESID 65 (P): C 173.870 173.870 176.465 -2.595 RESID 65 (P): CA 60.017 60.017 62.628 -2.611 RESID 65 (P): CB 29.635 29.635 32.782 -3.147 RESID 66 (E): N 121.258 121.258 118.632 2.626 RESID 66 (E): HA 4.234 4.234 4.365 -0.131 RESID 66 (E): C 173.981 173.981 175.878 -1.897 RESID 66 (E): CA 53.787 53.787 56.314 -2.527 RESID 66 (E): CB 27.775 27.775 30.539 -2.764 RESID 66 (E): H 8.316 8.316 8.577 -0.261 RESID 67 (I): N 114.290 114.290 114.918 -0.628 RESID 67 (I): HA 5.129 5.129 4.452 0.677 RESID 67 (I): C 172.700 172.700 174.977 -2.277 RESID 67 (I): CA 56.439 56.439 59.648 -3.209 RESID 67 (I): CB 39.159 39.159 40.561 -1.402 RESID 67 (I): H 8.366 8.366 8.086 0.280 RESID 68 (Q): N 121.422 121.422 117.971 3.451 RESID 68 (Q): HA 4.501 4.501 4.779 -0.278 RESID 68 (Q): C 171.675 171.675 173.872 -2.197 RESID 68 (Q): CA 52.273 52.273 53.919 -1.646 RESID 68 (Q): CB 27.143 27.143 33.331 -6.188 RESID 68 (Q): H 8.737 8.737 8.791 -0.054 RESID 69 (L): N 125.311 125.311 119.675 5.636 RESID 69 (L): HA 4.506 4.506 4.500 0.006 RESID 69 (L): C 172.634 172.634 175.173 -2.539 RESID 69 (L): CA 51.759 51.759 54.744 -2.985 RESID 69 (L): CB 42.404 42.404 44.443 -2.038 RESID 69 (L): H 8.051 8.051 8.363 -0.312 RESID 70 (D): N 122.763 122.763 120.620 2.143 RESID 70 (D): HA 4.423 4.423 4.623 -0.200 RESID 70 (D): CA 51.610 51.610 53.586 -1.976 RESID 70 (D): CB 38.717 38.717 41.691 -2.974 RESID 70 (D): H 8.313 8.313 8.424 -0.111 RESID 71 (N): N 117.413 117.413 118.329 -0.916 RESID 71 (N): HA 4.337 4.337 4.742 -0.405 RESID 71 (N): C 171.770 171.770 174.988 -3.218 RESID 71 (N): CA 51.491 51.491 52.974 -1.483 RESID 71 (N): CB 35.326 35.326 38.325 -2.999 RESID 71 (N): H 8.407 8.407 8.549 -0.142 RESID 72 (I): N 123.752 123.752 122.085 1.667 RESID 72 (I): HA 3.940 3.940 4.130 -0.190 RESID 72 (I): C 171.621 171.621 174.133 -2.512 RESID 72 (I): CA 57.332 57.332 61.077 -3.744 RESID 72 (I): CB 38.489 38.489 38.977 -0.488 RESID 72 (I): H 7.639 7.639 7.398 0.241 RESID 73 (D): N 125.252 125.252 122.918 2.334 RESID 73 (D): HA 4.625 4.625 4.631 -0.006 RESID 73 (D): C 174.034 174.034 175.925 -1.891 RESID 73 (D): CA 49.203 49.203 53.361 -4.158 RESID 73 (D): CB 37.024 37.024 42.986 -5.962 RESID 73 (D): H 8.394 8.394 8.487 -0.093 RESID 74 (Y): N 123.108 123.108 124.382 -1.274 RESID 74 (Y): HA 3.878 3.878 4.391 -0.513 RESID 74 (Y): C 173.637 173.637 177.570 -3.933 RESID 74 (Y): CA 59.474 59.474 58.350 1.124 RESID 74 (Y): CB 34.722 34.722 37.936 -3.214 RESID 74 (Y): H 7.392 7.392 8.433 -1.041 RESID 75 (N): N 109.422 109.422 116.909 -7.487 RESID 75 (N): HA 4.926 4.926 4.519 0.407 RESID 75 (N): C 172.574 172.574 176.160 -3.586 RESID 75 (N): CA 52.761 52.761 56.156 -3.395 RESID 75 (N): CB 35.617 35.617 38.343 -2.726 RESID 75 (N): H 8.058 8.058 7.891 0.167 RESID 76 (N): N 117.422 117.422 115.553 1.869 RESID 76 (N): HA 4.455 4.455 4.745 -0.290 RESID 76 (N): C 171.132 171.132 173.656 -2.524 RESID 76 (N): CA 51.167 51.167 53.551 -2.384 RESID 76 (N): CB 35.728 35.728 39.035 -3.307 RESID 76 (N): H 7.768 7.768 7.993 -0.225 RESID 77 (Y): N 116.873 116.873 116.334 0.539 RESID 77 (Y): HA 4.363 4.363 4.598 -0.235 RESID 77 (Y): C 172.175 172.175 173.912 -1.737 RESID 77 (Y): CA 55.364 55.364 58.107 -2.743 RESID 77 (Y): CB 37.165 37.165 42.267 -5.102 RESID 77 (Y): H 7.825 7.825 7.678 0.147 RESID 78 (D): N 121.271 121.271 118.551 2.720 RESID 78 (D): HA 4.805 4.805 5.214 -0.409 RESID 78 (D): C 172.641 172.641 175.298 -2.657 RESID 78 (D): CA 53.255 53.255 53.226 0.029 RESID 78 (D): CB 41.075 41.075 44.184 -3.109 RESID 78 (D): H 9.058 9.058 8.337 0.721 RESID 79 (L): N 122.985 122.985 119.744 3.241 RESID 79 (L): HA 5.114 5.114 5.076 0.038 RESID 79 (L): C 170.721 170.721 174.281 -3.560 RESID 79 (L): CA 51.316 51.316 54.430 -3.114 RESID 79 (L): CB 42.342 42.342 45.799 -3.457 RESID 79 (L): H 7.893 7.893 7.667 0.226 RESID 80 (I): N 126.364 126.364 124.050 2.314 RESID 80 (I): HA 5.089 5.089 4.976 0.113 RESID 80 (I): C 171.580 171.580 174.035 -2.455 RESID 80 (I): CA 57.417 57.417 60.181 -2.764 RESID 80 (I): CB 38.136 38.136 41.073 -2.937 RESID 80 (I): H 8.717 8.717 9.196 -0.479 RESID 81 (L): N 126.199 126.199 127.516 -1.317 RESID 81 (L): HA 5.135 5.135 5.125 0.010 RESID 81 (L): C 172.979 172.979 175.705 -2.726 RESID 81 (L): CA 49.633 49.633 53.196 -3.563 RESID 81 (L): CB 42.159 42.159 44.524 -2.365 RESID 81 (L): H 9.230 9.230 9.045 0.185 RESID 82 (I): N 120.505 120.505 120.174 0.331 RESID 82 (I): HA 4.916 4.916 5.013 -0.097 RESID 82 (I): C 173.011 173.011 174.953 -1.942 RESID 82 (I): CA 56.828 56.828 60.146 -3.318 RESID 82 (I): CB 38.068 38.068 41.619 -3.551 RESID 82 (I): H 8.796 8.796 8.273 0.523 RESID 83 (G): N 120.857 120.857 113.110 7.747 RESID 83 (G): CA 40.803 40.803 43.358 -2.555 RESID 83 (G): H 9.525 9.525 8.243 1.282 RESID 84 (S): N 116.007 116.007 115.893 0.114 RESID 84 (S): HA 5.476 5.476 4.860 0.616 RESID 84 (S): CA 51.937 51.937 56.014 -4.077 RESID 84 (S): CB 64.533 64.533 64.440 0.093 RESID 84 (S): H 7.617 7.617 7.683 -0.066 RESID 85 (P): HA 5.201 5.201 4.560 0.641 RESID 85 (P): C 173.574 173.574 175.797 -2.223 RESID 85 (P): CA 59.488 59.488 62.549 -3.061 RESID 85 (P): CB 31.140 31.140 32.451 -1.311 RESID 86 (V): N 117.603 117.603 117.033 0.570 RESID 86 (V): HA 4.373 4.373 4.479 -0.106 RESID 86 (V): C 172.777 172.777 174.418 -1.641 RESID 86 (V): CA 59.603 59.603 61.078 -1.475 RESID 86 (V): CB 29.573 29.573 33.565 -3.992 RESID 86 (V): H 8.194 8.194 7.954 0.240 RESID 87 (W): N 131.187 131.187 123.218 7.969 RESID 87 (W): HA 5.198 5.198 4.779 0.419 RESID 87 (W): C 173.295 173.295 174.351 -1.056 RESID 87 (W): CA 50.784 50.784 58.254 -7.470 RESID 87 (W): CB 27.746 27.746 32.483 -4.737 RESID 87 (W): H 9.637 9.637 8.507 1.130 RESID 88 (S): N 119.829 119.829 112.120 7.709 RESID 88 (S): HA 3.986 3.986 5.025 -1.039 RESID 88 (S): C 172.375 172.375 174.741 -2.366 RESID 88 (S): CA 55.932 55.932 56.908 -0.976 RESID 88 (S): CB 59.178 59.178 63.857 -4.679 RESID 88 (S): H 9.272 9.272 7.869 1.403 RESID 89 (G): N 101.498 101.498 112.154 -10.656 RESID 89 (G): CA 42.671 42.671 46.770 -4.099 RESID 89 (G): H 7.463 7.463 8.779 -1.316 RESID 90 (Y): N 121.064 121.064 117.581 3.483 RESID 90 (Y): HA 4.216 4.216 5.040 -0.824 RESID 90 (Y): CA 54.090 54.090 54.426 -0.336 RESID 90 (Y): CB 37.195 37.195 36.416 0.779 RESID 90 (Y): H 8.064 8.064 8.010 0.054 RESID 91 (P): HA 4.932 4.932 4.704 0.228 RESID 91 (P): C 171.019 171.019 176.101 -5.082 RESID 91 (P): CA 58.994 58.994 63.778 -4.784 RESID 91 (P): CB 26.493 26.493 32.335 -5.842 RESID 92 (A): N 119.893 119.893 121.619 -1.726 RESID 92 (A): HA 3.451 3.451 4.760 -1.309 RESID 92 (A): C 176.477 176.477 175.534 0.943 RESID 92 (A): CA 49.567 49.567 51.479 -1.912 RESID 92 (A): CB 15.801 15.801 21.374 -5.573 RESID 92 (A): H 7.278 7.278 7.709 -0.431 RESID 93 (T): N 112.992 112.992 111.037 1.955 RESID 93 (T): HA 4.462 4.462 4.703 -0.241 RESID 93 (T): CA 66.871 66.871 58.561 8.310 RESID 93 (T): CB 64.362 64.362 68.870 -4.508 RESID 93 (T): H 6.861 6.861 8.335 -1.474 RESID 94 (P): HA 3.866 3.866 4.075 -0.209 RESID 94 (P): CA 63.021 63.021 64.133 -1.112 RESID 94 (P): CB 29.279 29.279 31.028 -1.749 RESID 95 (I): N 111.298 111.298 116.711 -5.413 RESID 95 (I): HA 3.623 3.623 4.098 -0.475 RESID 95 (I): C 174.264 174.264 174.878 -0.614 RESID 95 (I): CA 57.448 57.448 59.650 -2.202 RESID 95 (I): CB 31.929 31.929 34.890 -2.961 RESID 95 (I): H 7.974 7.974 8.004 -0.030 RESID 96 (K): N 123.045 123.045 121.776 1.269 RESID 96 (K): HA 3.112 3.112 4.542 -1.430 RESID 96 (K): C 174.590 174.590 177.576 -2.986 RESID 96 (K): CA 57.145 57.145 56.658 0.487 RESID 96 (K): CB 28.845 28.845 34.979 -6.134 RESID 96 (K): H 6.958 6.958 8.198 -1.240 RESID 97 (T): N 113.412 113.412 117.735 -4.323 RESID 97 (T): HA 3.461 3.461 4.166 -0.705 RESID 97 (T): C 173.247 173.247 176.610 -3.363 RESID 97 (T): CA 62.809 62.809 66.544 -3.735 RESID 97 (T): CB 65.654 65.654 69.129 -3.475 RESID 97 (T): H 6.366 6.366 7.473 -1.107 RESID 98 (L): N 121.201 121.201 123.434 -2.233 RESID 98 (L): HA 3.634 3.634 4.129 -0.495 RESID 98 (L): C 174.590 174.590 178.686 -4.096 RESID 98 (L): CA 55.621 55.621 57.849 -2.228 RESID 98 (L): CB 39.895 39.895 41.221 -1.326 RESID 98 (L): H 7.554 7.554 7.769 -0.215 RESID 99 (L): N 118.677 118.677 117.292 1.385 RESID 99 (L): HA 3.702 3.702 3.951 -0.249 RESID 99 (L): C 177.457 177.457 178.931 -1.474 RESID 99 (L): CA 55.179 55.179 57.647 -2.468 RESID 99 (L): CB 38.988 38.988 41.472 -2.484 RESID 99 (L): H 8.160 8.160 8.239 -0.079 RESID 100 (D): N 118.914 118.914 117.780 1.134 RESID 100 (D): HA 4.229 4.229 4.585 -0.356 RESID 100 (D): C 176.585 176.585 178.348 -1.763 RESID 100 (D): CA 54.516 54.516 56.751 -2.235 RESID 100 (D): CB 37.579 37.579 41.233 -3.654 RESID 100 (D): H 7.872 7.872 7.805 0.067 RESID 101 (Q): N 118.135 118.135 118.030 0.105 RESID 101 (Q): HA 4.160 4.160 4.235 -0.075 RESID 101 (Q): C 174.601 174.601 177.570 -2.969 RESID 101 (Q): CA 54.960 54.960 58.000 -3.040 RESID 101 (Q): CB 25.550 25.550 29.065 -3.515 RESID 101 (Q): H 7.673 7.673 7.947 -0.274 RESID 102 (M): N 118.420 118.420 117.172 1.248 RESID 102 (M): HA 3.826 3.826 4.738 -0.912 RESID 102 (M): C 172.780 172.780 176.972 -4.192 RESID 102 (M): CA 53.428 53.428 56.238 -2.810 RESID 102 (M): CB 31.221 31.221 31.842 -0.621 RESID 102 (M): H 7.462 7.462 7.356 0.106 RESID 103 (K): N 116.066 116.066 119.531 -3.465 RESID 103 (K): HA 3.920 3.920 4.333 -0.413 RESID 103 (K): C 173.922 173.922 177.020 -3.098 RESID 103 (K): CA 56.282 56.282 57.877 -1.595 RESID 103 (K): CB 29.491 29.491 31.608 -2.117 RESID 103 (K): H 6.875 6.875 7.660 -0.785 RESID 104 (N): N 114.987 114.987 117.467 -2.480 RESID 104 (N): HA 4.741 4.741 4.986 -0.245 RESID 104 (N): C 172.587 172.587 174.256 -1.669 RESID 104 (N): CA 50.469 50.469 52.809 -2.341 RESID 104 (N): CB 35.822 35.822 40.230 -4.408 RESID 104 (N): H 8.517 8.517 8.225 0.292 RESID 105 (Y): N 122.755 122.755 119.399 3.356 RESID 105 (Y): HA 4.575 4.575 4.521 0.054 RESID 105 (Y): C 174.260 174.260 175.454 -1.194 RESID 105 (Y): CA 55.493 55.493 57.854 -2.361 RESID 105 (Y): CB 36.064 36.064 39.029 -2.965 RESID 105 (Y): H 8.287 8.287 8.222 0.065 RESID 106 (R): N 128.905 128.905 122.987 5.918 RESID 106 (R): HA 4.273 4.273 4.497 -0.224 RESID 106 (R): CA 53.021 53.021 55.100 -2.079 RESID 106 (R): CB 28.130 28.130 31.481 -3.351 RESID 106 (R): H 8.841 8.841 9.018 -0.177 RESID 107 (G): CA 42.497 42.497 45.258 -2.761 RESID 108 (E): N 116.989 116.989 119.816 -2.827 RESID 108 (E): HA 4.631 4.631 4.576 0.055 RESID 108 (E): CA 53.676 53.676 56.014 -2.338 RESID 108 (E): CB 30.402 30.402 31.827 -1.425 RESID 108 (E): H 7.536 7.536 8.208 -0.672 RESID 109 (V): N 123.416 123.416 120.801 2.615 RESID 109 (V): HA 5.321 5.321 4.956 0.365 RESID 109 (V): CA 57.443 57.443 60.420 -2.977 RESID 109 (V): CB 32.661 32.661 32.721 -0.060 RESID 109 (V): H 8.955 8.955 8.292 0.663 RESID 110 (A): N 127.975 127.975 129.458 -1.483 RESID 110 (A): HA 4.677 4.677 4.965 -0.288 RESID 110 (A): CA 47.441 47.441 49.891 -2.450 RESID 110 (A): CB 18.416 18.416 22.333 -3.917 RESID 110 (A): H 8.860 8.860 9.115 -0.255 RESID 111 (S): N 110.482 110.482 114.366 -3.884 RESID 111 (S): HA 5.502 5.502 5.245 0.257 RESID 111 (S): CA 51.630 51.630 56.831 -5.201 RESID 111 (S): CB 62.267 62.267 65.125 -2.858 RESID 111 (S): H 7.484 7.484 7.776 -0.292 RESID 112 (F): N 125.082 125.082 120.905 4.177 RESID 112 (F): HA 6.448 6.448 5.675 0.773 RESID 112 (F): CA 50.434 50.434 54.846 -4.412 RESID 112 (F): CB 40.500 40.500 40.092 0.408 RESID 112 (F): H 8.025 8.025 9.065 -1.040 RESID 113 (F): N 115.872 115.872 120.135 -4.263 RESID 113 (F): HA 5.924 5.924 5.127 0.797 RESID 113 (F): C 173.293 173.293 175.799 -2.506 RESID 113 (F): CA 50.468 50.468 55.240 -4.772 RESID 113 (F): CB 38.393 38.393 40.344 -1.951 RESID 113 (F): H 7.391 7.391 7.525 -0.134 RESID 114 (T): N 108.721 108.721 109.605 -0.884 RESID 114 (T): HA 4.933 4.933 4.468 0.465 RESID 114 (T): C 171.891 171.891 173.811 -1.920 RESID 114 (T): CA 56.815 56.815 61.376 -4.561 RESID 114 (T): CB 67.899 67.899 69.862 -1.963 RESID 114 (T): H 7.951 7.951 8.226 -0.275 RESID 115 (S): N 115.159 115.159 116.623 -1.464 RESID 115 (S): HA 4.608 4.608 4.717 -0.109 RESID 115 (S): C 171.403 171.403 173.367 -1.964 RESID 115 (S): CA 55.570 55.570 58.377 -2.807 RESID 115 (S): CB 61.418 61.418 65.866 -4.448 RESID 115 (S): H 8.229 8.229 7.716 0.513 RESID 116 (A): N 127.211 127.211 124.983 2.228 RESID 116 (A): HA 4.456 4.456 4.593 -0.137 RESID 116 (A): C 175.758 175.758 178.507 -2.749 RESID 116 (A): CA 49.816 49.816 52.251 -2.434 RESID 116 (A): CB 16.831 16.831 20.111 -3.280 RESID 116 (A): H 8.813 8.813 8.264 0.549 RESID 117 (G): N 108.099 108.099 110.903 -2.804 RESID 117 (G): C 171.805 171.805 175.757 -3.952 RESID 117 (G): CA 42.869 42.869 47.318 -4.449 RESID 117 (G): H 8.685 8.685 8.738 -0.053 RESID 118 (T): N 111.284 111.284 110.654 0.630 RESID 118 (T): HA 4.343 4.343 4.299 0.044 RESID 118 (T): C 171.769 171.769 174.697 -2.928 RESID 118 (T): CA 58.933 58.933 62.238 -3.305 RESID 118 (T): CB 67.304 67.304 68.809 -1.505 RESID 118 (T): H 7.998 7.998 8.048 -0.050 RESID 119 (N): N 120.253 120.253 120.147 0.106 RESID 119 (N): HA 4.703 4.703 4.855 -0.152 RESID 119 (N): C 172.353 172.353 173.930 -1.577 RESID 119 (N): CA 50.228 50.228 53.693 -3.465 RESID 119 (N): CB 35.376 35.376 39.695 -4.319 RESID 119 (N): H 8.381 8.381 7.550 0.831 RESID 120 (H): HA 4.086 4.086 4.387 -0.301 RESID 120 (H): C 173.395 173.395 176.110 -2.715 RESID 120 (H): CA 55.139 55.139 57.730 -2.591 RESID 120 (H): CB 28.422 28.422 30.382 -1.960 RESID 121 (K): N 119.527 119.527 120.707 -1.180 RESID 121 (K): HA 3.780 3.780 3.694 0.086 RESID 121 (K): C 176.053 176.053 178.071 -2.018 RESID 121 (K): CA 56.963 56.963 59.508 -2.545 RESID 121 (K): CB 29.660 29.660 31.912 -2.252 RESID 121 (K): H 8.106 8.106 8.626 -0.520 RESID 122 (A): N 121.585 121.585 121.499 0.086 RESID 122 (A): HA 3.721 3.721 3.736 -0.015 RESID 122 (A): C 175.128 175.128 178.778 -3.650 RESID 122 (A): CA 51.591 51.591 54.174 -2.583 RESID 122 (A): CB 15.704 15.704 17.773 -2.069 RESID 122 (A): H 7.702 7.702 7.941 -0.239 RESID 123 (Y): N 118.803 118.803 119.563 -0.760 RESID 123 (Y): HA 3.366 3.366 3.963 -0.597 RESID 123 (Y): CA 60.091 60.091 61.401 -1.310 RESID 123 (Y): CB 35.102 35.102 37.861 -2.759 RESID 123 (Y): H 7.366 7.366 7.511 -0.145 RESID 124 (V): N 117.530 117.530 117.563 -0.033 RESID 124 (V): HA 3.199 3.199 3.508 -0.309 RESID 124 (V): C 175.375 175.375 178.044 -2.669 RESID 124 (V): CA 64.583 64.583 67.324 -2.741 RESID 124 (V): CB 29.203 29.203 31.193 -1.990 RESID 124 (V): H 7.757 7.757 7.556 0.201 RESID 125 (S): N 114.023 114.023 115.074 -1.051 RESID 125 (S): HA 4.035 4.035 4.066 -0.031 RESID 125 (S): C 174.636 174.636 176.769 -2.133 RESID 125 (S): CA 58.885 58.885 62.065 -3.180 RESID 125 (S): CB 59.666 59.666 62.816 -3.151 RESID 125 (S): H 7.622 7.622 7.446 0.176 RESID 126 (H): N 119.457 119.457 120.840 -1.383 RESID 126 (H): HA 4.196 4.196 3.857 0.339 RESID 126 (H): C 172.942 172.942 177.558 -4.616 RESID 126 (H): CA 54.918 54.918 58.415 -3.497 RESID 126 (H): CB 26.079 26.079 29.405 -3.326 RESID 126 (H): H 8.067 8.067 7.943 0.124 RESID 127 (F): N 120.628 120.628 119.392 1.236 RESID 127 (F): HA 3.199 3.199 3.970 -0.771 RESID 127 (F): C 173.515 173.515 176.722 -3.207 RESID 127 (F): CA 60.681 60.681 60.049 0.632 RESID 127 (F): CB 36.367 36.367 38.755 -2.388 RESID 127 (F): H 9.083 9.083 8.343 0.740 RESID 128 (N): N 114.858 114.858 117.967 -3.109 RESID 128 (N): HA 4.078 4.078 3.984 0.094 RESID 128 (N): C 175.338 175.338 177.302 -1.964 RESID 128 (N): CA 54.250 54.250 56.825 -2.575 RESID 128 (N): CB 36.021 36.021 38.406 -2.385 RESID 128 (N): H 7.858 7.858 7.678 0.180 RESID 129 (E): N 119.811 119.811 118.717 1.094 RESID 129 (E): HA 4.041 4.041 4.160 -0.119 RESID 129 (E): C 176.941 176.941 179.287 -2.346 RESID 129 (E): CA 56.632 56.632 58.695 -2.063 RESID 129 (E): CB 26.938 26.938 29.203 -2.265 RESID 129 (E): H 7.569 7.569 7.790 -0.221 RESID 130 (W): N 120.585 120.585 118.831 1.754 RESID 130 (W): HA 4.472 4.472 4.582 -0.110 RESID 130 (W): C 174.262 174.262 176.721 -2.459 RESID 130 (W): CA 54.673 54.673 57.588 -2.915 RESID 130 (W): CB 26.956 26.956 28.962 -2.006 RESID 130 (W): H 7.964 7.964 7.705 0.259 RESID 131 (A): N 120.522 120.522 118.475 2.047 RESID 131 (A): HA 3.947 3.947 4.283 -0.336 RESID 131 (A): C 172.489 172.489 177.672 -5.183 RESID 131 (A): CA 48.580 48.580 51.552 -2.972 RESID 131 (A): CB 16.539 16.539 19.248 -2.709 RESID 131 (A): H 8.114 8.114 7.230 0.884 RESID 132 (D): N 117.666 117.666 120.934 -3.268 RESID 132 (D): HA 4.206 4.206 4.357 -0.151 RESID 132 (D): C 173.779 173.779 176.373 -2.594 RESID 132 (D): CA 54.313 54.313 54.783 -0.470 RESID 132 (D): CB 39.456 39.456 38.849 0.607 RESID 132 (D): H 6.768 6.768 7.965 -1.197 RESID 133 (G): N 114.922 114.922 107.100 7.822 RESID 133 (G): C 172.101 172.101 174.242 -2.141 RESID 133 (G): CA 42.509 42.509 45.269 -2.760 RESID 133 (G): H 8.645 8.645 8.027 0.618 RESID 134 (L): N 120.101 120.101 121.753 -1.652 RESID 134 (L): HA 4.462 4.462 4.508 -0.046 RESID 134 (L): C 174.098 174.098 175.307 -1.209 RESID 134 (L): CA 51.084 51.084 53.336 -2.252 RESID 134 (L): CB 40.509 40.509 43.491 -2.982 RESID 134 (L): H 8.049 8.049 7.657 0.392 RESID 135 (N): N 119.258 119.258 121.550 -2.292 RESID 135 (N): HA 4.639 4.639 4.684 -0.045 RESID 135 (N): C 170.564 170.564 174.542 -3.978 RESID 135 (N): CA 49.253 49.253 53.180 -3.927 RESID 135 (N): CB 33.618 33.618 38.411 -4.793 RESID 135 (N): H 8.567 8.567 8.168 0.399 RESID 136 (V): N 125.460 125.460 125.252 0.208 RESID 136 (V): HA 4.596 4.596 4.458 0.138 RESID 136 (V): C 175.318 175.318 176.574 -1.256 RESID 136 (V): CA 58.722 58.722 62.648 -3.925 RESID 136 (V): CB 29.299 29.299 32.453 -3.154 RESID 136 (V): H 7.660 7.660 8.151 -0.491 RESID 137 (I): N 122.021 122.021 121.169 0.852 RESID 137 (I): HA 4.428 4.428 4.616 -0.188 RESID 137 (I): C 173.943 173.943 174.752 -0.809 RESID 137 (I): CA 58.958 58.958 60.155 -1.197 RESID 137 (I): CB 36.169 36.169 38.920 -2.751 RESID 137 (I): H 9.151 9.151 9.055 0.096 RESID 138 (G): N 108.192 108.192 108.556 -0.364 RESID 138 (G): CA 43.494 43.494 45.141 -1.647 RESID 138 (G): H 6.675 6.675 7.461 -0.786 RESID 139 (V): N 119.673 119.673 124.352 -4.679 RESID 139 (V): HA 5.320 5.320 4.962 0.358 RESID 139 (V): C 172.291 172.291 174.629 -2.338 RESID 139 (V): CA 58.209 58.209 61.380 -3.171 RESID 139 (V): CB 32.639 32.639 33.649 -1.010 RESID 139 (V): H 8.158 8.158 8.734 -0.576 RESID 140 (A): N 127.104 127.104 128.156 -1.052 RESID 140 (A): HA 4.596 4.596 5.098 -0.502 RESID 140 (A): C 171.057 171.057 174.769 -3.712 RESID 140 (A): CA 48.883 48.883 50.471 -1.588 RESID 140 (A): CB 21.428 21.428 22.713 -1.285 RESID 140 (A): H 9.145 9.145 8.282 0.863 RESID 141 (R): N 118.828 118.828 119.830 -1.002 RESID 141 (R): HA 2.740 2.740 3.804 -1.064 RESID 141 (R): C 173.524 173.524 176.525 -3.001 RESID 141 (R): CA 51.886 51.886 55.575 -3.689 RESID 141 (R): CB 28.454 28.454 30.587 -2.133 RESID 141 (R): H 7.759 7.759 8.176 -0.417 RESID 142 (D): N 125.557 125.557 121.442 4.115 RESID 142 (D): HA 3.779 3.779 4.319 -0.540 RESID 142 (D): C 169.292 169.292 175.980 -6.688 RESID 142 (D): CA 53.622 53.622 56.771 -3.149 RESID 142 (D): CB 37.080 37.080 40.814 -3.734 RESID 142 (D): H 9.087 9.087 8.213 0.874 RESID 143 (D): N 119.094 119.094 118.962 0.132 RESID 143 (D): HA 4.254 4.254 4.635 -0.381 RESID 143 (D): C 175.557 175.557 176.915 -1.358 RESID 143 (D): CA 49.079 49.079 53.832 -4.753 RESID 143 (D): CB 36.442 36.442 40.770 -4.328 RESID 143 (D): H 8.175 8.175 8.607 -0.432 RESID 144 (S): N 115.438 115.438 116.913 -1.475 RESID 144 (S): HA 3.745 3.745 4.045 -0.300 RESID 144 (S): C 172.820 172.820 174.879 -2.059 RESID 144 (S): CA 59.336 59.336 60.843 -1.507 RESID 144 (S): CB 60.839 60.839 63.184 -2.345 RESID 144 (S): H 7.742 7.742 7.999 -0.257 RESID 145 (E): N 119.631 119.631 118.134 1.497 RESID 145 (E): HA 4.319 4.319 4.065 0.254 RESID 145 (E): C 171.927 171.927 176.022 -4.095 RESID 145 (E): CA 52.084 52.084 55.370 -3.287 RESID 145 (E): CB 26.774 26.774 29.201 -2.427 RESID 145 (E): H 7.924 7.924 7.907 0.017 RESID 146 (V): N 118.791 118.791 120.994 -2.203 RESID 146 (V): HA 2.956 2.956 3.600 -0.644 RESID 146 (V): C 174.582 174.582 177.461 -2.879 RESID 146 (V): CA 64.078 64.078 66.893 -2.815 RESID 146 (V): CB 29.140 29.140 31.362 -2.222 RESID 146 (V): H 6.393 6.393 7.308 -0.915 RESID 147 (D): N 119.410 119.410 116.846 2.564 RESID 147 (D): HA 4.070 4.070 4.285 -0.215 RESID 147 (D): C 174.774 174.774 175.901 -1.127 RESID 147 (D): CA 54.322 54.322 56.926 -2.604 RESID 147 (D): CB 37.204 37.204 40.602 -3.398 RESID 147 (D): H 8.393 8.393 8.688 -0.295 RESID 148 (K): N 119.422 119.422 114.423 4.999 RESID 148 (K): HA 3.951 3.951 4.546 -0.595 RESID 148 (K): C 176.410 176.410 176.435 -0.025 RESID 148 (K): CA 55.736 55.736 55.942 -0.206 RESID 148 (K): CB 29.576 29.576 32.994 -3.418 RESID 148 (K): H 7.078 7.078 7.478 -0.400 RESID 149 (W): N 118.168 118.168 121.093 -2.925 RESID 149 (W): HA 4.601 4.601 4.980 -0.379 RESID 149 (W): C 174.199 174.199 175.550 -1.351 RESID 149 (W): CA 53.795 53.795 54.981 -1.187 RESID 149 (W): CB 27.011 27.011 29.192 -2.181 RESID 149 (W): H 7.914 7.914 7.498 0.416 RESID 150 (S): N 109.636 109.636 112.128 -2.492 RESID 150 (S): HA 4.242 4.242 4.568 -0.326 RESID 150 (S): C 170.173 170.173 174.751 -4.578 RESID 150 (S): CA 56.912 56.912 58.293 -1.381 RESID 150 (S): CB 62.087 62.087 63.641 -1.554 RESID 150 (S): H 7.814 7.814 7.983 -0.169 N HA C CA CB H RESID 3 (A): -2.014 -0.270 -1.324 -2.804 -2.975 -0.289 RESID 4 (K): -3.073 -0.278 -0.962 -1.075 0.072 0.090 RESID 5 (K): 7.225 0.141 -2.388 -1.293 -3.103 2.262 RESID 6 (T): 12.240 0.442 -3.227 -1.438 -4.170 0.320 RESID 7 (L): 5.103 -0.281 ----- -3.767 -5.297 -0.479 RESID 8 (I): 1.070 0.195 ----- -3.305 -2.016 0.924 RESID 9 (L): -1.972 0.719 ----- -3.770 1.454 0.797 RESID 10 (Y): -8.192 0.421 ----- -1.855 -1.760 -0.939 RESID 11 (Y): -0.509 -0.396 ----- -4.148 -0.014 -0.338 RESID 14 (S): ----- ----- ----- -2.501 -4.132 ----- RESID 15 (G): 2.060 ----- ----- -2.249 ----- -1.030 RESID 17 (T): ----- 0.298 ----- -0.108 -3.415 ----- RESID 18 (K): ----- -0.391 -4.095 -2.894 -2.261 ----- RESID 19 (K): -0.790 0.006 -1.863 -2.963 -2.513 0.034 RESID 20 (M): 0.395 0.328 -4.436 -6.312 -5.538 -0.268 RESID 21 (A): 1.899 -0.516 -2.977 -2.795 -1.851 0.490 RESID 22 (E): -1.169 -0.282 -2.532 -2.608 -2.853 -0.264 RESID 23 (K): 3.265 -0.206 -1.947 -2.287 -2.799 0.272 RESID 24 (I): 2.803 -0.279 -2.962 -2.101 -2.682 0.845 RESID 25 (N): 0.290 -0.174 -4.209 -3.847 -0.320 0.166 RESID 26 (S): -2.044 -0.332 -3.135 -2.326 -2.267 -0.598 RESID 27 (E): 0.069 -0.312 -2.003 -2.446 -3.886 -0.139 RESID 28 (I): 0.834 -0.120 -2.449 -1.849 -5.447 0.065 RESID 29 (K): 6.560 -0.352 -2.132 -0.832 -3.998 -0.179 RESID 30 (D): -1.136 0.017 -2.600 -1.297 -3.863 0.156 RESID 31 (S): -0.164 -0.280 -3.412 -2.616 -2.753 -0.117 RESID 32 (E): 0.573 -0.039 -3.736 -2.742 -2.813 -0.235 RESID 33 (L): 9.150 -0.137 -2.367 -2.060 -0.853 0.238 RESID 34 (K): 2.745 -0.099 -4.589 -1.690 -2.969 0.205 RESID 35 (E): 0.924 -1.121 -2.816 -2.443 -1.855 -0.320 RESID 36 (V): 1.554 -0.277 -3.954 -2.704 -2.006 0.013 RESID 37 (K): 3.019 0.152 ----- -2.438 -2.142 -0.756 RESID 38 (V): -1.765 0.305 -1.963 -3.718 -1.202 0.095 RESID 39 (S): 1.037 -0.350 -1.478 -1.820 -3.614 0.260 RESID 40 (E): 6.598 0.284 -2.141 -0.731 -3.441 0.534 RESID 41 (G): 4.358 ----- ----- -2.025 ----- 0.999 RESID 44 (D): 2.607 ----- ----- ----- 1.353 -0.701 RESID 45 (A): ----- -0.382 ----- 0.376 -4.612 ----- RESID 47 (M): ----- ----- ----- -4.269 -5.423 ----- RESID 48 (Y): 3.560 -0.577 -3.228 -0.353 -3.160 -0.383 RESID 49 (K): -3.440 ----- ----- ----- ----- -0.411 RESID 50 (T): -1.022 ----- ----- ----- -1.597 -0.706 RESID 51 (S): -4.031 -0.881 -2.387 -3.416 -4.656 -0.074 RESID 54 (A): 2.519 -0.464 ----- -1.233 -3.933 -0.347 RESID 55 (L): -0.746 -0.617 ----- -1.208 -3.505 -0.140 RESID 58 (I): ----- -0.364 ----- -0.640 -3.283 ----- RESID 59 (Q): -2.779 -0.160 ----- -2.721 -2.225 0.269 RESID 60 (G): -8.170 ----- ----- -3.078 ----- -1.219 RESID 61 (N): -2.053 -0.234 ----- -2.074 -2.646 0.097 RESID 64 (F): 5.581 -0.386 ----- -3.083 -4.030 1.210 RESID 65 (P): ----- -0.274 -2.595 -2.611 -3.147 ----- RESID 66 (E): 2.626 -0.131 -1.897 -2.527 -2.764 -0.261 RESID 67 (I): -0.628 0.677 -2.277 -3.209 -1.402 0.280 RESID 68 (Q): 3.451 -0.278 -2.197 -1.646 -6.188 -0.054 RESID 69 (L): 5.636 0.006 -2.539 -2.985 -2.038 -0.312 RESID 70 (D): 2.143 -0.200 ----- -1.976 -2.974 -0.111 RESID 71 (N): -0.916 -0.405 -3.218 -1.483 -2.999 -0.142 RESID 72 (I): 1.667 -0.190 -2.512 -3.744 -0.488 0.241 RESID 73 (D): 2.334 -0.006 -1.891 -4.158 -5.962 -0.093 RESID 74 (Y): -1.274 -0.513 -3.933 1.124 -3.214 -1.041 RESID 75 (N): -7.487 0.407 -3.586 -3.395 -2.726 0.167 RESID 76 (N): 1.869 -0.290 -2.524 -2.384 -3.307 -0.225 RESID 77 (Y): 0.539 -0.235 -1.737 -2.743 -5.102 0.147 RESID 78 (D): 2.720 -0.409 -2.657 0.029 -3.109 0.721 RESID 79 (L): 3.241 0.038 -3.560 -3.114 -3.457 0.226 RESID 80 (I): 2.314 0.113 -2.455 -2.764 -2.937 -0.479 RESID 81 (L): -1.317 0.010 -2.726 -3.563 -2.365 0.185 RESID 82 (I): 0.331 -0.097 -1.942 -3.318 -3.551 0.523 RESID 83 (G): 7.747 ----- ----- -2.555 ----- 1.282 RESID 84 (S): 0.114 0.616 ----- -4.077 0.093 -0.066 RESID 85 (P): ----- 0.641 -2.223 -3.061 -1.311 ----- RESID 86 (V): 0.570 -0.106 -1.641 -1.475 -3.992 0.240 RESID 87 (W): 7.969 0.419 -1.056 -7.470 -4.737 1.130 RESID 88 (S): 7.709 -1.039 -2.366 -0.976 -4.679 1.403 RESID 89 (G): -10.656 ----- ----- -4.099 ----- -1.316 RESID 90 (Y): 3.483 -0.824 ----- -0.336 0.779 0.054 RESID 91 (P): ----- 0.228 -5.082 -4.784 -5.842 ----- RESID 92 (A): -1.726 -1.309 0.943 -1.912 -5.573 -0.431 RESID 93 (T): 1.955 -0.241 ----- 8.310 -4.508 -1.474 RESID 94 (P): ----- -0.209 ----- -1.112 -1.749 ----- RESID 95 (I): -5.413 -0.475 -0.614 -2.202 -2.961 -0.030 RESID 96 (K): 1.269 -1.430 -2.986 0.487 -6.134 -1.240 RESID 97 (T): -4.323 -0.705 -3.363 -3.735 -3.475 -1.107 RESID 98 (L): -2.233 -0.495 -4.096 -2.228 -1.326 -0.215 RESID 99 (L): 1.385 -0.249 -1.474 -2.468 -2.484 -0.079 RESID 100 (D): 1.134 -0.356 -1.763 -2.235 -3.654 0.067 RESID 101 (Q): 0.105 -0.075 -2.969 -3.040 -3.515 -0.274 RESID 102 (M): 1.248 -0.912 -4.192 -2.810 -0.621 0.106 RESID 103 (K): -3.465 -0.413 -3.098 -1.595 -2.117 -0.785 RESID 104 (N): -2.480 -0.245 -1.669 -2.341 -4.408 0.292 RESID 105 (Y): 3.356 0.054 -1.194 -2.361 -2.965 0.065 RESID 106 (R): 5.918 -0.224 ----- -2.079 -3.351 -0.177 RESID 107 (G): ----- ----- ----- -2.761 ----- ----- RESID 108 (E): -2.827 0.055 ----- -2.338 -1.425 -0.672 RESID 109 (V): 2.615 0.365 ----- -2.977 -0.060 0.663 RESID 110 (A): -1.483 -0.288 ----- -2.450 -3.917 -0.255 RESID 111 (S): -3.884 0.257 ----- -5.201 -2.858 -0.292 RESID 112 (F): 4.177 0.773 ----- -4.412 0.408 -1.040 RESID 113 (F): -4.263 0.797 -2.506 -4.772 -1.951 -0.134 RESID 114 (T): -0.884 0.465 -1.920 -4.561 -1.963 -0.275 RESID 115 (S): -1.464 -0.109 -1.964 -2.807 -4.448 0.513 RESID 116 (A): 2.228 -0.137 -2.749 -2.434 -3.280 0.549 RESID 117 (G): -2.804 ----- -3.952 -4.449 ----- -0.053 RESID 118 (T): 0.630 0.044 -2.928 -3.305 -1.505 -0.050 RESID 119 (N): 0.106 -0.152 -1.577 -3.465 -4.319 0.831 RESID 120 (H): ----- -0.301 -2.715 -2.591 -1.960 ----- RESID 121 (K): -1.180 0.086 -2.018 -2.545 -2.252 -0.520 RESID 122 (A): 0.086 -0.015 -3.650 -2.583 -2.069 -0.239 RESID 123 (Y): -0.760 -0.597 ----- -1.310 -2.759 -0.145 RESID 124 (V): -0.033 -0.309 -2.669 -2.741 -1.990 0.201 RESID 125 (S): -1.051 -0.031 -2.133 -3.180 -3.151 0.176 RESID 126 (H): -1.383 0.339 -4.616 -3.497 -3.326 0.124 RESID 127 (F): 1.236 -0.771 -3.207 0.632 -2.388 0.740 RESID 128 (N): -3.109 0.094 -1.964 -2.575 -2.385 0.180 RESID 129 (E): 1.094 -0.119 -2.346 -2.063 -2.265 -0.221 RESID 130 (W): 1.754 -0.110 -2.459 -2.915 -2.006 0.259 RESID 131 (A): 2.047 -0.336 -5.183 -2.972 -2.709 0.884 RESID 132 (D): -3.268 -0.151 -2.594 -0.470 0.607 -1.197 RESID 133 (G): 7.822 ----- -2.141 -2.760 ----- 0.618 RESID 134 (L): -1.652 -0.046 -1.209 -2.252 -2.982 0.392 RESID 135 (N): -2.292 -0.045 -3.978 -3.927 -4.793 0.399 RESID 136 (V): 0.208 0.138 -1.256 -3.925 -3.154 -0.491 RESID 137 (I): 0.852 -0.188 -0.809 -1.197 -2.751 0.096 RESID 138 (G): -0.364 ----- ----- -1.647 ----- -0.786 RESID 139 (V): -4.679 0.358 -2.338 -3.171 -1.010 -0.576 RESID 140 (A): -1.052 -0.502 -3.712 -1.588 -1.285 0.863 RESID 141 (R): -1.002 -1.064 -3.001 -3.689 -2.133 -0.417 RESID 142 (D): 4.115 -0.540 -6.688 -3.149 -3.734 0.874 RESID 143 (D): 0.132 -0.381 -1.358 -4.753 -4.328 -0.432 RESID 144 (S): -1.475 -0.300 -2.059 -1.507 -2.345 -0.257 RESID 145 (E): 1.497 0.254 -4.095 -3.287 -2.427 0.017 RESID 146 (V): -2.203 -0.644 -2.879 -2.815 -2.222 -0.915 RESID 147 (D): 2.564 -0.215 -1.127 -2.604 -3.398 -0.295 RESID 148 (K): 4.999 -0.595 -0.025 -0.206 -3.418 -0.400 RESID 149 (W): -2.925 -0.379 -1.351 -1.187 -2.181 0.416 RESID 150 (S): -2.492 -0.326 -4.578 -1.381 -1.554 -0.169 DATA CS_STAT_INFO N RMS: 3.597 ppm Count: 124 Average Difference: -0.512 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 123 Average Difference: 0.174 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 2.859 ppm Count: 98 Average Difference: 2.614 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 2.913 ppm Count: 134 Average Difference: 2.435 +/- 1.604 ppm DATA CS_STAT_INFO CB RMS: 3.185 ppm Count: 127 Average Difference: 2.798 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 124 Average Difference: 0.027 +/- 0.602 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 5.129 -0.713 RESID 2 (M): CA 52.847 52.847 54.632 -1.785 RESID 2 (M): CB 30.672 30.672 35.496 -4.824 RESID 3 (A): N 125.563 125.563 125.506 0.057 RESID 3 (A): HA 4.372 4.372 4.612 -0.240 RESID 3 (A): C 174.728 174.728 175.760 -1.032 RESID 3 (A): CA 49.348 49.348 51.752 -2.405 RESID 3 (A): CB 16.935 16.935 20.370 -3.435 RESID 3 (A): H 8.342 8.342 8.596 -0.254 RESID 4 (K): N 121.767 121.767 124.643 -2.876 RESID 4 (K): HA 4.230 4.230 4.330 -0.100 RESID 4 (K): C 174.577 174.577 176.021 -1.444 RESID 4 (K): CA 53.989 53.989 55.870 -1.881 RESID 4 (K): CB 31.555 31.555 31.911 -0.356 RESID 4 (K): H 8.500 8.500 8.546 -0.046 RESID 5 (K): N 129.654 129.654 122.640 7.014 RESID 5 (K): HA 4.526 4.526 4.510 0.016 RESID 5 (K): C 174.731 174.731 176.866 -2.135 RESID 5 (K): CA 54.746 54.746 56.746 -2.000 RESID 5 (K): CB 29.894 29.894 33.269 -3.375 RESID 5 (K): H 10.035 10.035 7.911 2.124 RESID 6 (T): N 126.212 126.212 113.264 12.948 RESID 6 (T): HA 5.654 5.654 5.262 0.392 RESID 6 (T): C 169.897 169.897 172.917 -3.020 RESID 6 (T): CA 60.647 60.647 61.928 -1.281 RESID 6 (T): CB 68.152 68.152 72.633 -4.481 RESID 6 (T): H 8.557 8.557 8.273 0.284 RESID 7 (L): N 130.776 130.776 124.573 6.203 RESID 7 (L): HA 4.619 4.619 4.895 -0.276 RESID 7 (L): CA 50.096 50.096 53.158 -3.062 RESID 7 (L): CB 41.043 41.043 45.943 -4.900 RESID 7 (L): H 8.610 8.610 8.731 -0.121 RESID 8 (I): N 127.175 127.175 124.772 2.403 RESID 8 (I): HA 4.856 4.856 4.381 0.475 RESID 8 (I): CA 57.392 57.392 60.343 -2.951 RESID 8 (I): CB 36.864 36.864 37.715 -0.851 RESID 8 (I): H 9.263 9.263 8.566 0.697 RESID 9 (L): N 127.117 127.117 128.102 -0.985 RESID 9 (L): HA 5.696 5.696 4.791 0.905 RESID 9 (L): CA 49.952 49.952 53.982 -4.030 RESID 9 (L): CB 43.827 43.827 42.285 1.542 RESID 9 (L): H 9.262 9.262 7.942 1.320 RESID 10 (Y): N 113.544 113.544 115.723 -2.179 RESID 10 (Y): HA 5.531 5.531 5.139 0.392 RESID 10 (Y): CA 52.829 52.829 55.782 -2.953 RESID 10 (Y): CB 38.615 38.615 40.987 -2.372 RESID 10 (Y): H 7.425 7.425 8.054 -0.629 RESID 11 (Y): N 121.235 121.235 125.442 -4.207 RESID 11 (Y): HA 4.810 4.810 5.159 -0.349 RESID 11 (Y): CA 53.889 53.889 55.371 -1.482 RESID 11 (Y): CB 40.467 40.467 37.268 3.199 RESID 11 (Y): H 7.781 7.781 9.065 -1.284 RESID 14 (S): CA 54.675 54.675 58.855 -4.181 RESID 14 (S): CB 61.621 61.621 63.298 -1.677 RESID 15 (G): N 110.420 110.420 108.828 1.592 RESID 15 (G): CA 43.727 43.727 46.106 -2.379 RESID 15 (G): H 7.757 7.757 8.508 -0.751 RESID 17 (T): HA 4.122 4.122 4.330 -0.208 RESID 17 (T): CA 64.748 64.748 62.424 2.324 RESID 17 (T): CB 64.532 64.532 69.161 -4.629 RESID 18 (K): HA 2.918 2.918 3.834 -0.916 RESID 18 (K): C 173.812 173.812 178.042 -4.230 RESID 18 (K): CA 57.003 57.003 57.946 -0.943 RESID 18 (K): CB 29.768 29.768 33.084 -3.316 RESID 19 (K): N 116.699 116.699 120.466 -3.767 RESID 19 (K): HA 3.948 3.948 3.881 0.067 RESID 19 (K): C 177.221 177.221 177.202 0.019 RESID 19 (K): CA 56.421 56.421 58.975 -2.554 RESID 19 (K): CB 29.634 29.634 31.123 -1.489 RESID 19 (K): H 7.476 7.476 8.794 -1.318 RESID 20 (M): N 118.946 118.946 117.075 1.871 RESID 20 (M): HA 4.474 4.474 4.300 0.174 RESID 20 (M): C 173.826 173.826 175.409 -1.583 RESID 20 (M): CA 52.285 52.285 55.448 -3.163 RESID 20 (M): CB 26.921 26.921 30.769 -3.848 RESID 20 (M): H 7.457 7.457 8.022 -0.565 RESID 21 (A): N 123.375 123.375 120.634 2.741 RESID 21 (A): HA 3.552 3.552 4.145 -0.593 RESID 21 (A): C 176.542 176.542 178.355 -1.813 RESID 21 (A): CA 52.651 52.651 53.271 -0.620 RESID 21 (A): CB 16.282 16.282 20.068 -3.786 RESID 21 (A): H 8.549 8.549 7.860 0.689 RESID 22 (E): N 116.906 116.906 120.501 -3.595 RESID 22 (E): HA 3.673 3.673 3.925 -0.252 RESID 22 (E): C 176.658 176.658 178.782 -2.124 RESID 22 (E): CA 56.605 56.605 59.536 -2.931 RESID 22 (E): CB 26.649 26.649 29.335 -2.686 RESID 22 (E): H 8.085 8.085 8.465 -0.380 RESID 23 (K): N 123.301 123.301 119.402 3.899 RESID 23 (K): HA 3.820 3.820 3.976 -0.156 RESID 23 (K): C 177.363 177.363 179.032 -1.669 RESID 23 (K): CA 56.971 56.971 59.318 -2.347 RESID 23 (K): CB 29.531 29.531 32.042 -2.511 RESID 23 (K): H 7.703 7.703 7.792 -0.089 RESID 24 (I): N 121.894 121.894 117.095 4.799 RESID 24 (I): HA 3.296 3.296 3.596 -0.300 RESID 24 (I): C 174.944 174.944 178.140 -3.196 RESID 24 (I): CA 63.233 63.233 64.977 -1.744 RESID 24 (I): CB 34.744 34.744 37.470 -2.726 RESID 24 (I): H 8.458 8.458 7.958 0.500 RESID 25 (N): N 118.580 118.580 117.663 0.917 RESID 25 (N): HA 4.234 4.234 4.394 -0.160 RESID 25 (N): C 173.567 173.567 176.981 -3.414 RESID 25 (N): CA 52.324 52.324 56.451 -4.127 RESID 25 (N): CB 38.183 38.183 38.569 -0.387 RESID 25 (N): H 8.273 8.273 7.840 0.433 RESID 26 (S): N 112.132 112.132 112.324 -0.192 RESID 26 (S): HA 4.148 4.148 4.485 -0.337 RESID 26 (S): C 172.083 172.083 174.401 -2.318 RESID 26 (S): CA 57.865 57.865 59.590 -1.725 RESID 26 (S): CB 60.816 60.816 63.461 -2.645 RESID 26 (S): H 7.444 7.444 7.723 -0.279 RESID 27 (E): N 120.080 120.080 118.916 1.164 RESID 27 (E): HA 4.100 4.100 4.492 -0.392 RESID 27 (E): C 173.647 173.647 176.347 -2.700 RESID 27 (E): CA 54.202 54.202 56.076 -1.874 RESID 27 (E): CB 26.884 26.884 30.949 -4.065 RESID 27 (E): H 7.453 7.453 7.696 -0.243 RESID 28 (I): N 118.759 118.759 118.474 0.285 RESID 28 (I): HA 4.204 4.204 4.251 -0.047 RESID 28 (I): C 172.474 172.474 174.809 -2.335 RESID 28 (I): CA 57.747 57.747 59.784 -2.037 RESID 28 (I): CB 35.798 35.798 40.536 -4.738 RESID 28 (I): H 7.258 7.258 7.297 -0.039 RESID 29 (K): N 130.618 130.618 122.733 7.885 RESID 29 (K): HA 4.005 4.005 4.440 -0.435 RESID 29 (K): C 174.375 174.375 176.156 -1.781 RESID 29 (K): CA 55.659 55.659 55.750 -0.091 RESID 29 (K): CB 29.560 29.560 33.246 -3.687 RESID 29 (K): H 8.588 8.588 8.647 -0.059 RESID 30 (D): N 119.366 119.366 120.909 -1.543 RESID 30 (D): HA 4.402 4.402 4.318 0.084 RESID 30 (D): C 172.580 172.580 175.067 -2.487 RESID 30 (D): CA 53.624 53.624 55.271 -1.647 RESID 30 (D): CB 36.828 36.828 40.449 -3.621 RESID 30 (D): H 8.940 8.940 8.874 0.066 RESID 31 (S): N 114.035 114.035 113.051 0.984 RESID 31 (S): HA 4.781 4.781 4.745 0.036 RESID 31 (S): C 171.136 171.136 174.687 -3.551 RESID 31 (S): CA 55.638 55.638 58.494 -2.856 RESID 31 (S): CB 62.388 62.388 64.346 -1.958 RESID 31 (S): H 8.030 8.030 7.943 0.087 RESID 32 (E): N 121.406 121.406 124.381 -2.975 RESID 32 (E): HA 4.735 4.735 4.641 0.094 RESID 32 (E): C 171.205 171.205 175.418 -4.213 RESID 32 (E): CA 52.069 52.069 55.818 -3.749 RESID 32 (E): CB 30.890 30.890 32.822 -1.931 RESID 32 (E): H 8.188 8.188 8.941 -0.753 RESID 33 (L): N 126.143 126.143 116.799 9.344 RESID 33 (L): HA 5.285 5.285 5.419 -0.134 RESID 33 (L): C 173.401 173.401 175.279 -1.878 RESID 33 (L): CA 51.334 51.334 52.819 -1.485 RESID 33 (L): CB 43.623 43.623 46.370 -2.747 RESID 33 (L): H 8.627 8.627 8.155 0.472 RESID 34 (K): N 127.122 127.122 119.705 7.417 RESID 34 (K): HA 4.599 4.599 4.637 -0.038 RESID 34 (K): C 169.644 169.644 173.595 -3.951 RESID 34 (K): CA 52.353 52.353 54.780 -2.427 RESID 34 (K): CB 34.172 34.172 35.863 -1.691 RESID 34 (K): H 9.399 9.399 8.982 0.417 RESID 35 (E): N 122.766 122.766 121.905 0.861 RESID 35 (E): HA 3.358 3.358 4.609 -1.251 RESID 35 (E): C 172.875 172.875 176.012 -3.137 RESID 35 (E): CA 52.640 52.640 54.601 -1.961 RESID 35 (E): CB 29.268 29.268 31.052 -1.784 RESID 35 (E): H 8.166 8.166 8.339 -0.173 RESID 36 (V): N 126.674 126.674 125.241 1.433 RESID 36 (V): HA 3.861 3.861 3.811 0.050 RESID 36 (V): C 171.451 171.451 175.705 -4.254 RESID 36 (V): CA 59.537 59.537 62.529 -2.992 RESID 36 (V): CB 29.689 29.689 31.513 -1.824 RESID 36 (V): H 8.632 8.632 8.738 -0.106 RESID 37 (K): N 126.181 126.181 127.485 -1.304 RESID 37 (K): HA 4.939 4.939 4.627 0.312 RESID 37 (K): CA 52.179 52.179 54.857 -2.678 RESID 37 (K): CB 32.898 32.898 34.224 -1.326 RESID 37 (K): H 7.867 7.867 8.668 -0.801 RESID 38 (V): N 113.540 113.540 116.513 -2.973 RESID 38 (V): HA 4.686 4.686 4.441 0.245 RESID 38 (V): C 173.633 173.633 175.477 -1.844 RESID 38 (V): CA 57.284 57.284 60.150 -2.866 RESID 38 (V): CB 31.964 31.964 32.321 -0.357 RESID 38 (V): H 8.389 8.389 8.349 0.040 RESID 39 (S): N 118.860 118.860 115.271 3.589 RESID 39 (S): HA 4.194 4.194 4.750 -0.556 RESID 39 (S): C 173.059 173.059 173.232 -0.173 RESID 39 (S): CA 56.227 56.227 56.655 -0.428 RESID 39 (S): CB 60.771 60.771 64.702 -3.931 RESID 39 (S): H 8.668 8.668 8.470 0.198 RESID 40 (E): N 125.769 125.769 119.234 6.535 RESID 40 (E): HA 4.157 4.157 4.365 -0.208 RESID 40 (E): C 174.484 174.484 176.112 -1.628 RESID 40 (E): CA 55.550 55.550 56.721 -1.171 RESID 40 (E): CB 27.054 27.054 30.259 -3.205 RESID 40 (E): H 8.878 8.878 8.510 0.368 RESID 41 (G): N 112.165 112.165 109.818 2.347 RESID 41 (G): CA 42.707 42.707 45.343 -2.636 RESID 41 (G): H 8.743 8.743 8.683 0.060 RESID 44 (D): N 122.324 122.324 119.547 2.777 RESID 44 (D): CB 42.156 42.156 41.819 0.337 RESID 44 (D): H 7.918 7.918 7.892 0.026 RESID 45 (A): HA 4.062 4.062 4.438 -0.376 RESID 45 (A): CA 51.410 51.410 52.044 -0.634 RESID 45 (A): CB 16.376 16.376 19.781 -3.405 RESID 47 (M): CA 54.118 54.118 55.289 -1.171 RESID 47 (M): CB 27.527 27.527 33.682 -6.155 RESID 48 (Y): N 120.075 120.075 119.416 0.659 RESID 48 (Y): HA 4.154 4.154 4.165 -0.011 RESID 48 (Y): C 172.217 172.217 174.512 -2.295 RESID 48 (Y): CA 57.377 57.377 59.364 -1.987 RESID 48 (Y): CB 34.496 34.496 37.714 -3.217 RESID 48 (Y): H 7.810 7.810 8.493 -0.683 RESID 49 (K): N 118.369 118.369 120.286 -1.917 RESID 49 (K): H 8.116 8.116 7.907 0.209 RESID 50 (T): N 116.979 116.979 114.648 2.331 RESID 50 (T): CB 66.373 66.373 69.703 -3.330 RESID 50 (T): H 7.741 7.741 7.614 0.127 RESID 51 (S): N 116.155 116.155 118.300 -2.145 RESID 51 (S): HA 3.771 3.771 4.608 -0.837 RESID 51 (S): C 170.563 170.563 173.644 -3.081 RESID 51 (S): CA 54.840 54.840 57.473 -2.633 RESID 51 (S): CB 60.318 60.318 63.993 -3.675 RESID 51 (S): H 7.853 7.853 8.253 -0.400 RESID 54 (A): N 123.234 123.234 121.004 2.230 RESID 54 (A): HA 4.248 4.248 4.573 -0.325 RESID 54 (A): CA 51.268 51.268 52.459 -1.191 RESID 54 (A): CB 16.434 16.434 20.224 -3.790 RESID 54 (A): H 8.207 8.207 8.147 0.060 RESID 55 (L): N 118.603 118.603 121.159 -2.556 RESID 55 (L): HA 3.940 3.940 4.307 -0.367 RESID 55 (L): CA 54.711 54.711 56.477 -1.766 RESID 55 (L): CB 38.913 38.913 41.838 -2.925 RESID 55 (L): H 7.960 7.960 8.035 -0.075 RESID 58 (I): HA 3.676 3.676 3.800 -0.124 RESID 58 (I): CA 61.494 61.494 62.891 -1.397 RESID 58 (I): CB 36.054 36.054 38.378 -2.324 RESID 59 (Q): N 117.579 117.579 118.353 -0.774 RESID 59 (Q): HA 4.133 4.133 4.435 -0.302 RESID 59 (Q): CA 54.009 54.009 54.973 -0.964 RESID 59 (Q): CB 26.651 26.651 29.778 -3.127 RESID 59 (Q): H 8.268 8.268 7.375 0.893 RESID 60 (G): N 107.308 107.308 112.514 -5.206 RESID 60 (G): CA 42.979 42.979 46.092 -3.113 RESID 60 (G): H 7.780 7.780 8.732 -0.952 RESID 61 (N): N 117.747 117.747 119.863 -2.116 RESID 61 (N): HA 4.534 4.534 5.118 -0.584 RESID 61 (N): CA 51.235 51.235 51.702 -0.467 RESID 61 (N): CB 36.424 36.424 41.190 -4.766 RESID 61 (N): H 8.108 8.108 7.984 0.124 RESID 64 (F): N 120.102 120.102 122.093 -1.991 RESID 64 (F): HA 4.379 4.379 4.917 -0.538 RESID 64 (F): CA 51.748 51.748 53.624 -1.876 RESID 64 (F): CB 35.275 35.275 39.089 -3.814 RESID 64 (F): H 8.300 8.300 7.439 0.861 RESID 65 (P): HA 4.335 4.335 4.611 -0.276 RESID 65 (P): C 173.870 173.870 176.264 -2.394 RESID 65 (P): CA 60.017 60.017 62.698 -2.681 RESID 65 (P): CB 29.635 29.635 33.020 -3.385 RESID 66 (E): N 121.258 121.258 118.565 2.693 RESID 66 (E): HA 4.234 4.234 4.346 -0.112 RESID 66 (E): C 173.981 173.981 176.330 -2.349 RESID 66 (E): CA 53.787 53.787 56.090 -2.303 RESID 66 (E): CB 27.775 27.775 30.603 -2.828 RESID 66 (E): H 8.316 8.316 8.154 0.162 RESID 67 (I): N 114.290 114.290 112.226 2.064 RESID 67 (I): HA 5.129 5.129 4.683 0.446 RESID 67 (I): C 172.700 172.700 174.641 -1.941 RESID 67 (I): CA 56.439 56.439 59.272 -2.833 RESID 67 (I): CB 39.159 39.159 41.406 -2.247 RESID 67 (I): H 8.366 8.366 7.980 0.386 RESID 68 (Q): N 121.422 121.422 119.279 2.143 RESID 68 (Q): HA 4.501 4.501 4.709 -0.208 RESID 68 (Q): C 171.675 171.675 174.218 -2.543 RESID 68 (Q): CA 52.273 52.273 54.761 -2.488 RESID 68 (Q): CB 27.143 27.143 33.144 -6.001 RESID 68 (Q): H 8.737 8.737 8.439 0.298 RESID 69 (L): N 125.311 125.311 116.960 8.351 RESID 69 (L): HA 4.506 4.506 4.820 -0.314 RESID 69 (L): C 172.634 172.634 175.011 -2.377 RESID 69 (L): CA 51.759 51.759 53.787 -2.028 RESID 69 (L): CB 42.404 42.404 43.317 -0.913 RESID 69 (L): H 8.051 8.051 8.199 -0.148 RESID 70 (D): N 122.763 122.763 118.909 3.854 RESID 70 (D): HA 4.423 4.423 4.728 -0.305 RESID 70 (D): CA 51.610 51.610 53.547 -1.937 RESID 70 (D): CB 38.717 38.717 42.882 -4.165 RESID 70 (D): H 8.313 8.313 8.285 0.028 RESID 71 (N): N 117.413 117.413 118.446 -1.033 RESID 71 (N): HA 4.337 4.337 4.686 -0.349 RESID 71 (N): C 171.770 171.770 174.658 -2.888 RESID 71 (N): CA 51.491 51.491 53.290 -1.799 RESID 71 (N): CB 35.326 35.326 38.197 -2.871 RESID 71 (N): H 8.407 8.407 8.383 0.024 RESID 72 (I): N 123.752 123.752 123.473 0.279 RESID 72 (I): HA 3.940 3.940 4.153 -0.213 RESID 72 (I): C 171.621 171.621 174.431 -2.810 RESID 72 (I): CA 57.332 57.332 60.453 -3.121 RESID 72 (I): CB 38.489 38.489 39.216 -0.727 RESID 72 (I): H 7.639 7.639 7.532 0.107 RESID 73 (D): N 125.252 125.252 122.698 2.554 RESID 73 (D): HA 4.625 4.625 4.657 -0.032 RESID 73 (D): C 174.034 174.034 176.246 -2.212 RESID 73 (D): CA 49.203 49.203 52.919 -3.716 RESID 73 (D): CB 37.024 37.024 42.833 -5.809 RESID 73 (D): H 8.394 8.394 8.473 -0.079 RESID 74 (Y): N 123.108 123.108 125.206 -2.098 RESID 74 (Y): HA 3.878 3.878 4.491 -0.613 RESID 74 (Y): C 173.637 173.637 177.429 -3.792 RESID 74 (Y): CA 59.474 59.474 59.179 0.295 RESID 74 (Y): CB 34.722 34.722 38.172 -3.450 RESID 74 (Y): H 7.392 7.392 8.452 -1.060 RESID 75 (N): N 109.422 109.422 117.181 -7.759 RESID 75 (N): HA 4.926 4.926 4.673 0.253 RESID 75 (N): C 172.574 172.574 175.651 -3.077 RESID 75 (N): CA 52.761 52.761 56.052 -3.291 RESID 75 (N): CB 35.617 35.617 39.029 -3.412 RESID 75 (N): H 8.058 8.058 8.236 -0.178 RESID 76 (N): N 117.422 117.422 115.557 1.865 RESID 76 (N): HA 4.455 4.455 4.624 -0.169 RESID 76 (N): C 171.132 171.132 174.486 -3.354 RESID 76 (N): CA 51.167 51.167 53.012 -1.845 RESID 76 (N): CB 35.728 35.728 38.210 -2.482 RESID 76 (N): H 7.768 7.768 7.609 0.159 RESID 77 (Y): N 116.873 116.873 118.341 -1.468 RESID 77 (Y): HA 4.363 4.363 4.711 -0.348 RESID 77 (Y): C 172.175 172.175 174.615 -2.440 RESID 77 (Y): CA 55.364 55.364 57.755 -2.391 RESID 77 (Y): CB 37.165 37.165 41.658 -4.493 RESID 77 (Y): H 7.825 7.825 7.542 0.283 RESID 78 (D): N 121.271 121.271 122.956 -1.685 RESID 78 (D): HA 4.805 4.805 4.664 0.141 RESID 78 (D): C 172.641 172.641 175.319 -2.678 RESID 78 (D): CA 53.255 53.255 55.934 -2.679 RESID 78 (D): CB 41.075 41.075 41.990 -0.915 RESID 78 (D): H 9.058 9.058 8.929 0.129 RESID 79 (L): N 122.985 122.985 118.201 4.784 RESID 79 (L): HA 5.114 5.114 5.107 0.007 RESID 79 (L): C 170.721 170.721 174.695 -3.974 RESID 79 (L): CA 51.316 51.316 53.921 -2.605 RESID 79 (L): CB 42.342 42.342 45.767 -3.425 RESID 79 (L): H 7.893 7.893 7.617 0.276 RESID 80 (I): N 126.364 126.364 124.505 1.859 RESID 80 (I): HA 5.089 5.089 4.639 0.450 RESID 80 (I): C 171.580 171.580 174.590 -3.010 RESID 80 (I): CA 57.417 57.417 60.317 -2.900 RESID 80 (I): CB 38.136 38.136 39.692 -1.556 RESID 80 (I): H 8.717 8.717 9.147 -0.430 RESID 81 (L): N 126.199 126.199 127.583 -1.384 RESID 81 (L): HA 5.135 5.135 5.020 0.115 RESID 81 (L): C 172.979 172.979 176.508 -3.529 RESID 81 (L): CA 49.633 49.633 54.334 -4.701 RESID 81 (L): CB 42.159 42.159 43.417 -1.258 RESID 81 (L): H 9.230 9.230 8.997 0.233 RESID 82 (I): N 120.505 120.505 119.287 1.218 RESID 82 (I): HA 4.916 4.916 4.323 0.593 RESID 82 (I): C 173.011 173.011 173.730 -0.719 RESID 82 (I): CA 56.828 56.828 60.530 -3.702 RESID 82 (I): CB 38.068 38.068 41.704 -3.636 RESID 82 (I): H 8.796 8.796 8.296 0.500 RESID 83 (G): N 120.857 120.857 112.450 8.407 RESID 83 (G): CA 40.803 40.803 42.637 -1.834 RESID 83 (G): H 9.525 9.525 8.044 1.481 RESID 84 (S): N 116.007 116.007 116.105 -0.098 RESID 84 (S): HA 5.476 5.476 4.994 0.482 RESID 84 (S): CA 51.937 51.937 55.348 -3.411 RESID 84 (S): CB 64.533 64.533 65.242 -0.709 RESID 84 (S): H 7.617 7.617 7.614 0.003 RESID 85 (P): HA 5.201 5.201 4.623 0.578 RESID 85 (P): C 173.574 173.574 175.611 -2.037 RESID 85 (P): CA 59.488 59.488 62.817 -3.329 RESID 85 (P): CB 31.140 31.140 32.474 -1.334 RESID 86 (V): N 117.603 117.603 115.554 2.049 RESID 86 (V): HA 4.373 4.373 4.341 0.032 RESID 86 (V): C 172.777 172.777 174.501 -1.724 RESID 86 (V): CA 59.603 59.603 61.730 -2.127 RESID 86 (V): CB 29.573 29.573 35.680 -6.107 RESID 86 (V): H 8.194 8.194 8.113 0.081 RESID 87 (W): N 131.187 131.187 121.631 9.556 RESID 87 (W): HA 5.198 5.198 4.901 0.297 RESID 87 (W): C 173.295 173.295 175.278 -1.983 RESID 87 (W): CA 50.784 50.784 58.404 -7.620 RESID 87 (W): CB 27.746 27.746 31.575 -3.829 RESID 87 (W): H 9.637 9.637 8.471 1.166 RESID 88 (S): N 119.829 119.829 116.900 2.929 RESID 88 (S): HA 3.986 3.986 5.031 -1.045 RESID 88 (S): C 172.375 172.375 175.179 -2.804 RESID 88 (S): CA 55.932 55.932 56.925 -0.993 RESID 88 (S): CB 59.178 59.178 62.824 -3.646 RESID 88 (S): H 9.272 9.272 8.031 1.241 RESID 89 (G): N 101.498 101.498 112.605 -11.107 RESID 89 (G): CA 42.671 42.671 47.069 -4.398 RESID 89 (G): H 7.463 7.463 9.247 -1.784 RESID 90 (Y): N 121.064 121.064 115.611 5.453 RESID 90 (Y): HA 4.216 4.216 5.009 -0.793 RESID 90 (Y): CA 54.090 54.090 54.183 -0.093 RESID 90 (Y): CB 37.195 37.195 35.871 1.324 RESID 90 (Y): H 8.064 8.064 8.285 -0.221 RESID 91 (P): HA 4.932 4.932 4.630 0.302 RESID 91 (P): C 171.019 171.019 176.361 -5.342 RESID 91 (P): CA 58.994 58.994 64.355 -5.361 RESID 91 (P): CB 26.493 26.493 32.368 -5.875 RESID 92 (A): N 119.893 119.893 121.669 -1.776 RESID 92 (A): HA 3.451 3.451 4.655 -1.204 RESID 92 (A): C 176.477 176.477 176.814 -0.337 RESID 92 (A): CA 49.567 49.567 51.209 -1.642 RESID 92 (A): CB 15.801 15.801 21.249 -5.448 RESID 92 (A): H 7.278 7.278 7.966 -0.688 RESID 93 (T): N 112.992 112.992 111.567 1.425 RESID 93 (T): HA 4.462 4.462 4.805 -0.343 RESID 93 (T): CA 66.871 66.871 59.441 7.430 RESID 93 (T): CB 64.362 64.362 68.169 -3.807 RESID 93 (T): H 6.861 6.861 8.577 -1.716 RESID 94 (P): HA 3.866 3.866 4.369 -0.503 RESID 94 (P): CA 63.021 63.021 63.809 -0.787 RESID 94 (P): CB 29.279 29.279 31.920 -2.641 RESID 95 (I): N 111.298 111.298 120.121 -8.823 RESID 95 (I): HA 3.623 3.623 4.319 -0.696 RESID 95 (I): C 174.264 174.264 175.340 -1.076 RESID 95 (I): CA 57.448 57.448 59.275 -1.827 RESID 95 (I): CB 31.929 31.929 35.493 -3.564 RESID 95 (I): H 7.974 7.974 8.207 -0.233 RESID 96 (K): N 123.045 123.045 120.284 2.761 RESID 96 (K): HA 3.112 3.112 4.621 -1.509 RESID 96 (K): C 174.590 174.590 177.512 -2.922 RESID 96 (K): CA 57.145 57.145 56.908 0.237 RESID 96 (K): CB 28.845 28.845 34.021 -5.176 RESID 96 (K): H 6.958 6.958 7.650 -0.692 RESID 97 (T): N 113.412 113.412 116.650 -3.238 RESID 97 (T): HA 3.461 3.461 3.919 -0.458 RESID 97 (T): C 173.247 173.247 176.296 -3.049 RESID 97 (T): CA 62.809 62.809 65.951 -3.142 RESID 97 (T): CB 65.654 65.654 68.112 -2.458 RESID 97 (T): H 6.366 6.366 7.858 -1.492 RESID 98 (L): N 121.201 121.201 122.428 -1.227 RESID 98 (L): HA 3.634 3.634 4.008 -0.374 RESID 98 (L): C 174.590 174.590 178.389 -3.799 RESID 98 (L): CA 55.621 55.621 57.259 -1.638 RESID 98 (L): CB 39.895 39.895 40.854 -0.959 RESID 98 (L): H 7.554 7.554 7.604 -0.050 RESID 99 (L): N 118.677 118.677 118.300 0.377 RESID 99 (L): HA 3.702 3.702 3.787 -0.085 RESID 99 (L): C 177.457 177.457 178.602 -1.145 RESID 99 (L): CA 55.179 55.179 57.829 -2.650 RESID 99 (L): CB 38.988 38.988 41.639 -2.651 RESID 99 (L): H 8.160 8.160 7.924 0.236 RESID 100 (D): N 118.914 118.914 115.072 3.842 RESID 100 (D): HA 4.229 4.229 4.361 -0.132 RESID 100 (D): C 176.585 176.585 178.514 -1.929 RESID 100 (D): CA 54.516 54.516 56.284 -1.768 RESID 100 (D): CB 37.579 37.579 41.128 -3.549 RESID 100 (D): H 7.872 7.872 7.804 0.068 RESID 101 (Q): N 118.135 118.135 118.635 -0.500 RESID 101 (Q): HA 4.160 4.160 4.152 0.008 RESID 101 (Q): C 174.601 174.601 178.404 -3.803 RESID 101 (Q): CA 54.960 54.960 58.323 -3.363 RESID 101 (Q): CB 25.550 25.550 29.085 -3.535 RESID 101 (Q): H 7.673 7.673 7.584 0.089 RESID 102 (M): N 118.420 118.420 117.170 1.250 RESID 102 (M): HA 3.826 3.826 4.162 -0.336 RESID 102 (M): C 172.780 172.780 176.325 -3.545 RESID 102 (M): CA 53.428 53.428 55.702 -2.274 RESID 102 (M): CB 31.221 31.221 30.123 1.098 RESID 102 (M): H 7.462 7.462 7.633 -0.171 RESID 103 (K): N 116.066 116.066 121.256 -5.190 RESID 103 (K): HA 3.920 3.920 4.068 -0.148 RESID 103 (K): C 173.922 173.922 177.631 -3.709 RESID 103 (K): CA 56.282 56.282 59.127 -2.845 RESID 103 (K): CB 29.491 29.491 32.285 -2.794 RESID 103 (K): H 6.875 6.875 7.793 -0.918 RESID 104 (N): N 114.987 114.987 113.617 1.370 RESID 104 (N): HA 4.741 4.741 4.790 -0.049 RESID 104 (N): C 172.587 172.587 175.297 -2.710 RESID 104 (N): CA 50.469 50.469 53.343 -2.874 RESID 104 (N): CB 35.822 35.822 38.800 -2.978 RESID 104 (N): H 8.517 8.517 8.644 -0.127 RESID 105 (Y): N 122.755 122.755 119.483 3.272 RESID 105 (Y): HA 4.575 4.575 4.581 -0.006 RESID 105 (Y): C 174.260 174.260 175.072 -0.812 RESID 105 (Y): CA 55.493 55.493 58.053 -2.559 RESID 105 (Y): CB 36.064 36.064 39.621 -3.558 RESID 105 (Y): H 8.287 8.287 7.602 0.685 RESID 106 (R): N 128.905 128.905 120.866 8.039 RESID 106 (R): HA 4.273 4.273 4.642 -0.369 RESID 106 (R): CA 53.021 53.021 55.614 -2.593 RESID 106 (R): CB 28.130 28.130 32.305 -4.175 RESID 106 (R): H 8.841 8.841 8.899 -0.058 RESID 107 (G): CA 42.497 42.497 44.769 -2.272 RESID 108 (E): N 116.989 116.989 120.450 -3.461 RESID 108 (E): HA 4.631 4.631 4.571 0.060 RESID 108 (E): CA 53.676 53.676 55.882 -2.206 RESID 108 (E): CB 30.402 30.402 32.880 -2.478 RESID 108 (E): H 7.536 7.536 8.418 -0.882 RESID 109 (V): N 123.416 123.416 121.225 2.191 RESID 109 (V): HA 5.321 5.321 4.954 0.367 RESID 109 (V): CA 57.443 57.443 60.619 -3.176 RESID 109 (V): CB 32.661 32.661 34.260 -1.599 RESID 109 (V): H 8.955 8.955 8.819 0.136 RESID 110 (A): N 127.975 127.975 128.570 -0.595 RESID 110 (A): HA 4.677 4.677 5.017 -0.340 RESID 110 (A): CA 47.441 47.441 50.059 -2.618 RESID 110 (A): CB 18.416 18.416 22.224 -3.808 RESID 110 (A): H 8.860 8.860 8.689 0.171 RESID 111 (S): N 110.482 110.482 114.759 -4.277 RESID 111 (S): HA 5.502 5.502 5.495 0.007 RESID 111 (S): CA 51.630 51.630 56.208 -4.578 RESID 111 (S): CB 62.267 62.267 65.581 -3.314 RESID 111 (S): H 7.484 7.484 8.269 -0.785 RESID 112 (F): N 125.082 125.082 120.579 4.503 RESID 112 (F): HA 6.448 6.448 6.146 0.302 RESID 112 (F): CA 50.434 50.434 55.539 -5.105 RESID 112 (F): CB 40.500 40.500 42.895 -2.394 RESID 112 (F): H 8.025 8.025 8.707 -0.682 RESID 113 (F): N 115.872 115.872 117.124 -1.252 RESID 113 (F): HA 5.924 5.924 5.144 0.780 RESID 113 (F): C 173.293 173.293 173.563 -0.270 RESID 113 (F): CA 50.468 50.468 56.791 -6.323 RESID 113 (F): CB 38.393 38.393 41.811 -3.418 RESID 113 (F): H 7.391 7.391 8.495 -1.104 RESID 114 (T): N 108.721 108.721 114.029 -5.308 RESID 114 (T): HA 4.933 4.933 4.242 0.691 RESID 114 (T): C 171.891 171.891 173.110 -1.219 RESID 114 (T): CA 56.815 56.815 61.854 -5.039 RESID 114 (T): CB 67.899 67.899 68.475 -0.576 RESID 114 (T): H 7.951 7.951 8.886 -0.935 RESID 115 (S): N 115.159 115.159 116.574 -1.415 RESID 115 (S): HA 4.608 4.608 4.642 -0.034 RESID 115 (S): C 171.403 171.403 173.470 -2.067 RESID 115 (S): CA 55.570 55.570 58.126 -2.556 RESID 115 (S): CB 61.418 61.418 64.181 -2.763 RESID 115 (S): H 8.229 8.229 7.571 0.658 RESID 116 (A): N 127.211 127.211 123.346 3.865 RESID 116 (A): HA 4.456 4.456 5.139 -0.683 RESID 116 (A): C 175.758 175.758 179.457 -3.699 RESID 116 (A): CA 49.816 49.816 51.414 -1.598 RESID 116 (A): CB 16.831 16.831 19.002 -2.171 RESID 116 (A): H 8.813 8.813 7.838 0.975 RESID 117 (G): N 108.099 108.099 109.119 -1.020 RESID 117 (G): C 171.805 171.805 175.170 -3.365 RESID 117 (G): CA 42.869 42.869 47.518 -4.649 RESID 117 (G): H 8.685 8.685 8.990 -0.305 RESID 118 (T): N 111.284 111.284 111.471 -0.187 RESID 118 (T): HA 4.343 4.343 4.378 -0.035 RESID 118 (T): C 171.769 171.769 172.933 -1.164 RESID 118 (T): CA 58.933 58.933 61.423 -2.490 RESID 118 (T): CB 67.304 67.304 69.941 -2.636 RESID 118 (T): H 7.998 7.998 8.242 -0.244 RESID 119 (N): N 120.253 120.253 120.422 -0.169 RESID 119 (N): HA 4.703 4.703 5.040 -0.337 RESID 119 (N): C 172.353 172.353 173.330 -0.977 RESID 119 (N): CA 50.228 50.228 53.542 -3.314 RESID 119 (N): CB 35.376 35.376 41.129 -5.753 RESID 119 (N): H 8.381 8.381 8.094 0.287 RESID 120 (H): HA 4.086 4.086 4.662 -0.576 RESID 120 (H): C 173.395 173.395 176.165 -2.770 RESID 120 (H): CA 55.139 55.139 57.568 -2.429 RESID 120 (H): CB 28.422 28.422 31.583 -3.161 RESID 121 (K): N 119.527 119.527 120.158 -0.631 RESID 121 (K): HA 3.780 3.780 3.647 0.133 RESID 121 (K): C 176.053 176.053 178.310 -2.257 RESID 121 (K): CA 56.963 56.963 59.666 -2.703 RESID 121 (K): CB 29.660 29.660 32.422 -2.762 RESID 121 (K): H 8.106 8.106 8.507 -0.401 RESID 122 (A): N 121.585 121.585 119.964 1.621 RESID 122 (A): HA 3.721 3.721 3.698 0.023 RESID 122 (A): C 175.128 175.128 178.774 -3.646 RESID 122 (A): CA 51.591 51.591 54.328 -2.737 RESID 122 (A): CB 15.704 15.704 17.779 -2.075 RESID 122 (A): H 7.702 7.702 7.948 -0.246 RESID 123 (Y): N 118.803 118.803 120.304 -1.501 RESID 123 (Y): HA 3.366 3.366 3.906 -0.540 RESID 123 (Y): CA 60.091 60.091 60.830 -0.739 RESID 123 (Y): CB 35.102 35.102 38.079 -2.977 RESID 123 (Y): H 7.366 7.366 7.406 -0.040 RESID 124 (V): N 117.530 117.530 117.046 0.484 RESID 124 (V): HA 3.199 3.199 3.728 -0.529 RESID 124 (V): C 175.375 175.375 177.668 -2.293 RESID 124 (V): CA 64.583 64.583 65.791 -1.208 RESID 124 (V): CB 29.203 29.203 31.129 -1.926 RESID 124 (V): H 7.757 7.757 7.726 0.031 RESID 125 (S): N 114.023 114.023 113.774 0.249 RESID 125 (S): HA 4.035 4.035 4.281 -0.246 RESID 125 (S): C 174.636 174.636 175.838 -1.202 RESID 125 (S): CA 58.885 58.885 60.778 -1.893 RESID 125 (S): CB 59.666 59.666 63.641 -3.975 RESID 125 (S): H 7.622 7.622 7.643 -0.021 RESID 126 (H): N 119.457 119.457 121.463 -2.006 RESID 126 (H): HA 4.196 4.196 3.925 0.271 RESID 126 (H): C 172.942 172.942 177.532 -4.590 RESID 126 (H): CA 54.918 54.918 58.569 -3.651 RESID 126 (H): CB 26.079 26.079 29.468 -3.389 RESID 126 (H): H 8.067 8.067 8.008 0.059 RESID 127 (F): N 120.628 120.628 118.812 1.816 RESID 127 (F): HA 3.199 3.199 3.914 -0.715 RESID 127 (F): C 173.515 173.515 176.659 -3.144 RESID 127 (F): CA 60.681 60.681 59.620 1.062 RESID 127 (F): CB 36.367 36.367 38.753 -2.386 RESID 127 (F): H 9.083 9.083 8.376 0.707 RESID 128 (N): N 114.858 114.858 115.545 -0.687 RESID 128 (N): HA 4.078 4.078 4.180 -0.102 RESID 128 (N): C 175.338 175.338 177.548 -2.210 RESID 128 (N): CA 54.250 54.250 56.659 -2.409 RESID 128 (N): CB 36.021 36.021 38.037 -2.016 RESID 128 (N): H 7.858 7.858 7.907 -0.049 RESID 129 (E): N 119.811 119.811 119.512 0.299 RESID 129 (E): HA 4.041 4.041 4.242 -0.201 RESID 129 (E): C 176.941 176.941 177.891 -0.950 RESID 129 (E): CA 56.632 56.632 58.267 -1.635 RESID 129 (E): CB 26.938 26.938 29.293 -2.355 RESID 129 (E): H 7.569 7.569 7.806 -0.237 RESID 130 (W): N 120.585 120.585 117.764 2.821 RESID 130 (W): HA 4.472 4.472 4.768 -0.296 RESID 130 (W): C 174.262 174.262 175.901 -1.639 RESID 130 (W): CA 54.673 54.673 56.274 -1.601 RESID 130 (W): CB 26.956 26.956 29.789 -2.833 RESID 130 (W): H 7.964 7.964 7.587 0.377 RESID 131 (A): N 120.522 120.522 119.457 1.065 RESID 131 (A): HA 3.947 3.947 4.428 -0.481 RESID 131 (A): C 172.489 172.489 175.705 -3.216 RESID 131 (A): CA 48.580 48.580 51.566 -2.986 RESID 131 (A): CB 16.539 16.539 20.347 -3.808 RESID 131 (A): H 8.114 8.114 7.201 0.913 RESID 132 (D): N 117.666 117.666 120.117 -2.451 RESID 132 (D): HA 4.206 4.206 4.407 -0.201 RESID 132 (D): C 173.779 173.779 176.569 -2.790 RESID 132 (D): CA 54.313 54.313 55.700 -1.387 RESID 132 (D): CB 39.456 39.456 41.175 -1.719 RESID 132 (D): H 6.768 6.768 7.678 -0.910 RESID 133 (G): N 114.922 114.922 112.066 2.856 RESID 133 (G): C 172.101 172.101 173.723 -1.622 RESID 133 (G): CA 42.509 42.509 44.709 -2.200 RESID 133 (G): H 8.645 8.645 8.449 0.196 RESID 134 (L): N 120.101 120.101 122.151 -2.050 RESID 134 (L): HA 4.462 4.462 4.601 -0.139 RESID 134 (L): C 174.098 174.098 176.006 -1.908 RESID 134 (L): CA 51.084 51.084 53.526 -2.442 RESID 134 (L): CB 40.509 40.509 43.871 -3.362 RESID 134 (L): H 8.049 8.049 7.580 0.469 RESID 135 (N): N 119.258 119.258 122.373 -3.115 RESID 135 (N): HA 4.639 4.639 4.654 -0.015 RESID 135 (N): C 170.564 170.564 174.782 -4.218 RESID 135 (N): CA 49.253 49.253 52.851 -3.598 RESID 135 (N): CB 33.618 33.618 37.971 -4.353 RESID 135 (N): H 8.567 8.567 8.726 -0.159 RESID 136 (V): N 125.460 125.460 124.776 0.684 RESID 136 (V): HA 4.596 4.596 4.142 0.454 RESID 136 (V): C 175.318 175.318 176.406 -1.088 RESID 136 (V): CA 58.722 58.722 63.837 -5.115 RESID 136 (V): CB 29.299 29.299 32.050 -2.751 RESID 136 (V): H 7.660 7.660 8.034 -0.373 RESID 137 (I): N 122.021 122.021 120.950 1.071 RESID 137 (I): HA 4.428 4.428 4.668 -0.240 RESID 137 (I): C 173.943 173.943 174.903 -0.960 RESID 137 (I): CA 58.958 58.958 60.023 -1.065 RESID 137 (I): CB 36.169 36.169 39.247 -3.078 RESID 137 (I): H 9.151 9.151 9.017 0.134 RESID 138 (G): N 108.192 108.192 107.770 0.422 RESID 138 (G): CA 43.494 43.494 44.693 -1.198 RESID 138 (G): H 6.675 6.675 7.385 -0.710 RESID 139 (V): N 119.673 119.673 123.375 -3.702 RESID 139 (V): HA 5.320 5.320 4.932 0.388 RESID 139 (V): C 172.291 172.291 173.261 -0.970 RESID 139 (V): CA 58.209 58.209 62.453 -4.244 RESID 139 (V): CB 32.639 32.639 33.922 -1.283 RESID 139 (V): H 8.158 8.158 8.964 -0.806 RESID 140 (A): N 127.104 127.104 129.277 -2.173 RESID 140 (A): HA 4.596 4.596 5.434 -0.838 RESID 140 (A): C 171.057 171.057 175.444 -4.387 RESID 140 (A): CA 48.883 48.883 50.191 -1.308 RESID 140 (A): CB 21.428 21.428 22.482 -1.054 RESID 140 (A): H 9.145 9.145 8.285 0.860 RESID 141 (R): N 118.828 118.828 120.464 -1.636 RESID 141 (R): HA 2.740 2.740 4.628 -1.888 RESID 141 (R): C 173.524 173.524 177.139 -3.615 RESID 141 (R): CA 51.886 51.886 55.634 -3.748 RESID 141 (R): CB 28.454 28.454 31.125 -2.671 RESID 141 (R): H 7.759 7.759 8.600 -0.841 RESID 142 (D): N 125.557 125.557 123.632 1.925 RESID 142 (D): HA 3.779 3.779 4.206 -0.427 RESID 142 (D): C 169.292 169.292 175.013 -5.721 RESID 142 (D): CA 53.622 53.622 55.561 -1.939 RESID 142 (D): CB 37.080 37.080 39.974 -2.894 RESID 142 (D): H 9.087 9.087 9.068 0.019 RESID 143 (D): N 119.094 119.094 116.818 2.276 RESID 143 (D): HA 4.254 4.254 4.680 -0.426 RESID 143 (D): C 175.557 175.557 177.672 -2.115 RESID 143 (D): CA 49.079 49.079 52.885 -3.806 RESID 143 (D): CB 36.442 36.442 40.409 -3.967 RESID 143 (D): H 8.175 8.175 8.542 -0.367 RESID 144 (S): N 115.438 115.438 117.139 -1.701 RESID 144 (S): HA 3.745 3.745 4.068 -0.323 RESID 144 (S): C 172.820 172.820 175.192 -2.372 RESID 144 (S): CA 59.336 59.336 61.094 -1.758 RESID 144 (S): CB 60.839 60.839 63.333 -2.494 RESID 144 (S): H 7.742 7.742 7.780 -0.038 RESID 145 (E): N 119.631 119.631 118.672 0.959 RESID 145 (E): HA 4.319 4.319 4.163 0.156 RESID 145 (E): C 171.927 171.927 176.436 -4.509 RESID 145 (E): CA 52.084 52.084 55.641 -3.557 RESID 145 (E): CB 26.774 26.774 29.331 -2.557 RESID 145 (E): H 7.924 7.924 8.121 -0.197 RESID 146 (V): N 118.791 118.791 119.702 -0.911 RESID 146 (V): HA 2.956 2.956 3.617 -0.661 RESID 146 (V): C 174.582 174.582 177.166 -2.584 RESID 146 (V): CA 64.078 64.078 66.543 -2.465 RESID 146 (V): CB 29.140 29.140 31.235 -2.095 RESID 146 (V): H 6.393 6.393 7.077 -0.684 RESID 147 (D): N 119.410 119.410 119.333 0.077 RESID 147 (D): HA 4.070 4.070 4.309 -0.239 RESID 147 (D): C 174.774 174.774 177.447 -2.673 RESID 147 (D): CA 54.322 54.322 57.381 -3.059 RESID 147 (D): CB 37.204 37.204 40.871 -3.667 RESID 147 (D): H 8.393 8.393 8.672 -0.279 RESID 148 (K): N 119.422 119.422 118.388 1.034 RESID 148 (K): HA 3.951 3.951 4.136 -0.185 RESID 148 (K): C 176.410 176.410 178.605 -2.195 RESID 148 (K): CA 55.736 55.736 58.748 -3.012 RESID 148 (K): CB 29.576 29.576 31.814 -2.238 RESID 148 (K): H 7.078 7.078 7.607 -0.529 RESID 149 (W): N 118.168 118.168 117.520 0.648 RESID 149 (W): HA 4.601 4.601 4.980 -0.379 RESID 149 (W): C 174.199 174.199 176.867 -2.668 RESID 149 (W): CA 53.795 53.795 55.651 -1.856 RESID 149 (W): CB 27.011 27.011 27.892 -0.881 RESID 149 (W): H 7.914 7.914 7.299 0.615 RESID 150 (S): N 109.636 109.636 114.263 -4.627 RESID 150 (S): HA 4.242 4.242 4.685 -0.443 RESID 150 (S): C 170.173 170.173 173.355 -3.182 RESID 150 (S): CA 56.912 56.912 58.736 -1.824 RESID 150 (S): CB 62.087 62.087 64.603 -2.516 RESID 150 (S): H 7.814 7.814 8.292 -0.478 N HA C CA CB H RESID 3 (A): 0.057 -0.240 -1.032 -2.405 -3.435 -0.254 RESID 4 (K): -2.876 -0.100 -1.444 -1.881 -0.356 -0.046 RESID 5 (K): 7.014 0.016 -2.135 -2.000 -3.375 2.124 RESID 6 (T): 12.948 0.392 -3.020 -1.281 -4.481 0.284 RESID 7 (L): 6.203 -0.276 ----- -3.062 -4.900 -0.121 RESID 8 (I): 2.403 0.475 ----- -2.951 -0.851 0.697 RESID 9 (L): -0.985 0.905 ----- -4.030 1.542 1.320 RESID 10 (Y): -2.179 0.392 ----- -2.953 -2.372 -0.629 RESID 11 (Y): -4.207 -0.349 ----- -1.482 3.199 -1.284 RESID 14 (S): ----- ----- ----- -4.181 -1.677 ----- RESID 15 (G): 1.592 ----- ----- -2.379 ----- -0.751 RESID 17 (T): ----- -0.208 ----- 2.324 -4.629 ----- RESID 18 (K): ----- -0.916 -4.230 -0.943 -3.316 ----- RESID 19 (K): -3.767 0.067 0.019 -2.554 -1.489 -1.318 RESID 20 (M): 1.871 0.174 -1.583 -3.163 -3.848 -0.565 RESID 21 (A): 2.741 -0.593 -1.813 -0.620 -3.786 0.689 RESID 22 (E): -3.595 -0.252 -2.124 -2.931 -2.686 -0.380 RESID 23 (K): 3.899 -0.156 -1.669 -2.347 -2.511 -0.089 RESID 24 (I): 4.799 -0.300 -3.196 -1.744 -2.726 0.500 RESID 25 (N): 0.917 -0.160 -3.414 -4.127 -0.387 0.433 RESID 26 (S): -0.192 -0.337 -2.318 -1.725 -2.645 -0.279 RESID 27 (E): 1.164 -0.392 -2.700 -1.874 -4.065 -0.243 RESID 28 (I): 0.285 -0.047 -2.335 -2.037 -4.738 -0.039 RESID 29 (K): 7.885 -0.435 -1.781 -0.091 -3.687 -0.059 RESID 30 (D): -1.543 0.084 -2.487 -1.647 -3.621 0.066 RESID 31 (S): 0.984 0.036 -3.551 -2.856 -1.958 0.087 RESID 32 (E): -2.975 0.094 -4.213 -3.749 -1.931 -0.753 RESID 33 (L): 9.344 -0.134 -1.878 -1.485 -2.747 0.472 RESID 34 (K): 7.417 -0.038 -3.951 -2.427 -1.691 0.417 RESID 35 (E): 0.861 -1.251 -3.137 -1.961 -1.784 -0.173 RESID 36 (V): 1.433 0.050 -4.254 -2.992 -1.824 -0.106 RESID 37 (K): -1.304 0.312 ----- -2.678 -1.326 -0.801 RESID 38 (V): -2.973 0.245 -1.844 -2.866 -0.357 0.040 RESID 39 (S): 3.589 -0.556 -0.173 -0.428 -3.931 0.198 RESID 40 (E): 6.535 -0.208 -1.628 -1.171 -3.205 0.368 RESID 41 (G): 2.347 ----- ----- -2.636 ----- 0.060 RESID 44 (D): 2.777 ----- ----- ----- 0.337 0.026 RESID 45 (A): ----- -0.376 ----- -0.634 -3.405 ----- RESID 47 (M): ----- ----- ----- -1.171 -6.155 ----- RESID 48 (Y): 0.659 -0.011 -2.295 -1.987 -3.217 -0.683 RESID 49 (K): -1.917 ----- ----- ----- ----- 0.209 RESID 50 (T): 2.331 ----- ----- ----- -3.330 0.127 RESID 51 (S): -2.145 -0.837 -3.081 -2.633 -3.675 -0.400 RESID 54 (A): 2.230 -0.325 ----- -1.191 -3.790 0.060 RESID 55 (L): -2.556 -0.367 ----- -1.766 -2.925 -0.075 RESID 58 (I): ----- -0.124 ----- -1.397 -2.324 ----- RESID 59 (Q): -0.774 -0.302 ----- -0.964 -3.127 0.893 RESID 60 (G): -5.206 ----- ----- -3.113 ----- -0.952 RESID 61 (N): -2.116 -0.584 ----- -0.467 -4.766 0.124 RESID 64 (F): -1.991 -0.538 ----- -1.876 -3.814 0.861 RESID 65 (P): ----- -0.276 -2.394 -2.681 -3.385 ----- RESID 66 (E): 2.693 -0.112 -2.349 -2.303 -2.828 0.162 RESID 67 (I): 2.064 0.446 -1.941 -2.833 -2.247 0.386 RESID 68 (Q): 2.143 -0.208 -2.543 -2.488 -6.001 0.298 RESID 69 (L): 8.351 -0.314 -2.377 -2.028 -0.913 -0.148 RESID 70 (D): 3.854 -0.305 ----- -1.937 -4.165 0.028 RESID 71 (N): -1.033 -0.349 -2.888 -1.799 -2.871 0.024 RESID 72 (I): 0.279 -0.213 -2.810 -3.121 -0.727 0.107 RESID 73 (D): 2.554 -0.032 -2.212 -3.716 -5.809 -0.079 RESID 74 (Y): -2.098 -0.613 -3.792 0.295 -3.450 -1.060 RESID 75 (N): -7.759 0.253 -3.077 -3.291 -3.412 -0.178 RESID 76 (N): 1.865 -0.169 -3.354 -1.845 -2.482 0.159 RESID 77 (Y): -1.468 -0.348 -2.440 -2.391 -4.493 0.283 RESID 78 (D): -1.685 0.141 -2.678 -2.679 -0.915 0.129 RESID 79 (L): 4.784 0.007 -3.974 -2.605 -3.425 0.276 RESID 80 (I): 1.859 0.450 -3.010 -2.900 -1.556 -0.430 RESID 81 (L): -1.384 0.115 -3.529 -4.701 -1.258 0.233 RESID 82 (I): 1.218 0.593 -0.719 -3.702 -3.636 0.500 RESID 83 (G): 8.407 ----- ----- -1.834 ----- 1.481 RESID 84 (S): -0.098 0.482 ----- -3.411 -0.709 0.003 RESID 85 (P): ----- 0.578 -2.037 -3.329 -1.334 ----- RESID 86 (V): 2.049 0.032 -1.724 -2.127 -6.107 0.081 RESID 87 (W): 9.556 0.297 -1.983 -7.620 -3.829 1.166 RESID 88 (S): 2.929 -1.045 -2.804 -0.993 -3.646 1.241 RESID 89 (G): -11.107 ----- ----- -4.398 ----- -1.784 RESID 90 (Y): 5.453 -0.793 ----- -0.093 1.324 -0.221 RESID 91 (P): ----- 0.302 -5.342 -5.361 -5.875 ----- RESID 92 (A): -1.776 -1.204 -0.337 -1.642 -5.448 -0.688 RESID 93 (T): 1.425 -0.343 ----- 7.430 -3.807 -1.716 RESID 94 (P): ----- -0.503 ----- -0.787 -2.641 ----- RESID 95 (I): -8.823 -0.696 -1.076 -1.827 -3.564 -0.233 RESID 96 (K): 2.761 -1.509 -2.922 0.237 -5.176 -0.692 RESID 97 (T): -3.238 -0.458 -3.049 -3.142 -2.458 -1.492 RESID 98 (L): -1.227 -0.374 -3.799 -1.638 -0.959 -0.050 RESID 99 (L): 0.377 -0.085 -1.145 -2.650 -2.651 0.236 RESID 100 (D): 3.842 -0.132 -1.929 -1.768 -3.549 0.068 RESID 101 (Q): -0.500 0.008 -3.803 -3.363 -3.535 0.089 RESID 102 (M): 1.250 -0.336 -3.545 -2.274 1.098 -0.171 RESID 103 (K): -5.190 -0.148 -3.709 -2.845 -2.794 -0.918 RESID 104 (N): 1.370 -0.049 -2.710 -2.874 -2.978 -0.127 RESID 105 (Y): 3.272 -0.006 -0.812 -2.559 -3.558 0.685 RESID 106 (R): 8.039 -0.369 ----- -2.593 -4.175 -0.058 RESID 107 (G): ----- ----- ----- -2.272 ----- ----- RESID 108 (E): -3.461 0.060 ----- -2.206 -2.478 -0.882 RESID 109 (V): 2.191 0.367 ----- -3.176 -1.599 0.136 RESID 110 (A): -0.595 -0.340 ----- -2.618 -3.808 0.171 RESID 111 (S): -4.277 0.007 ----- -4.578 -3.314 -0.785 RESID 112 (F): 4.503 0.302 ----- -5.105 -2.394 -0.682 RESID 113 (F): -1.252 0.780 -0.270 -6.323 -3.418 -1.104 RESID 114 (T): -5.308 0.691 -1.219 -5.039 -0.576 -0.935 RESID 115 (S): -1.415 -0.034 -2.067 -2.556 -2.763 0.658 RESID 116 (A): 3.865 -0.683 -3.699 -1.598 -2.171 0.975 RESID 117 (G): -1.020 ----- -3.365 -4.649 ----- -0.305 RESID 118 (T): -0.187 -0.035 -1.164 -2.490 -2.636 -0.244 RESID 119 (N): -0.169 -0.337 -0.977 -3.314 -5.753 0.287 RESID 120 (H): ----- -0.576 -2.770 -2.429 -3.161 ----- RESID 121 (K): -0.631 0.133 -2.257 -2.703 -2.762 -0.401 RESID 122 (A): 1.621 0.023 -3.646 -2.737 -2.075 -0.246 RESID 123 (Y): -1.501 -0.540 ----- -0.739 -2.977 -0.040 RESID 124 (V): 0.484 -0.529 -2.293 -1.208 -1.926 0.031 RESID 125 (S): 0.249 -0.246 -1.202 -1.893 -3.975 -0.021 RESID 126 (H): -2.006 0.271 -4.590 -3.651 -3.389 0.059 RESID 127 (F): 1.816 -0.715 -3.144 1.062 -2.386 0.707 RESID 128 (N): -0.687 -0.102 -2.210 -2.409 -2.016 -0.049 RESID 129 (E): 0.299 -0.201 -0.950 -1.635 -2.355 -0.237 RESID 130 (W): 2.821 -0.296 -1.639 -1.601 -2.833 0.377 RESID 131 (A): 1.065 -0.481 -3.216 -2.986 -3.808 0.913 RESID 132 (D): -2.451 -0.201 -2.790 -1.387 -1.719 -0.910 RESID 133 (G): 2.856 ----- -1.622 -2.200 ----- 0.196 RESID 134 (L): -2.050 -0.139 -1.908 -2.442 -3.362 0.469 RESID 135 (N): -3.115 -0.015 -4.218 -3.598 -4.353 -0.159 RESID 136 (V): 0.684 0.454 -1.088 -5.115 -2.751 -0.373 RESID 137 (I): 1.071 -0.240 -0.960 -1.065 -3.078 0.134 RESID 138 (G): 0.422 ----- ----- -1.198 ----- -0.710 RESID 139 (V): -3.702 0.388 -0.970 -4.244 -1.283 -0.806 RESID 140 (A): -2.173 -0.838 -4.387 -1.308 -1.054 0.860 RESID 141 (R): -1.636 -1.888 -3.615 -3.748 -2.671 -0.841 RESID 142 (D): 1.925 -0.427 -5.721 -1.939 -2.894 0.019 RESID 143 (D): 2.276 -0.426 -2.115 -3.806 -3.967 -0.367 RESID 144 (S): -1.701 -0.323 -2.372 -1.758 -2.494 -0.038 RESID 145 (E): 0.959 0.156 -4.509 -3.557 -2.557 -0.197 RESID 146 (V): -0.911 -0.661 -2.584 -2.465 -2.095 -0.684 RESID 147 (D): 0.077 -0.239 -2.673 -3.059 -3.667 -0.279 RESID 148 (K): 1.034 -0.185 -2.195 -3.012 -2.238 -0.529 RESID 149 (W): 0.648 -0.379 -2.668 -1.856 -0.881 0.615 RESID 150 (S): -4.627 -0.443 -3.182 -1.824 -2.516 -0.478 DATA CS_STAT_INFO N RMS: 3.714 ppm Count: 124 Average Difference: -0.581 +/- 3.683 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 123 Average Difference: 0.187 +/- 0.437 ppm DATA CS_STAT_INFO C RMS: 2.760 ppm Count: 98 Average Difference: 2.514 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 2.822 ppm Count: 134 Average Difference: 2.335 +/- 1.590 ppm DATA CS_STAT_INFO CB RMS: 3.194 ppm Count: 127 Average Difference: 2.793 +/- 1.555 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 124 Average Difference: 0.065 +/- 0.626 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.416 4.416 4.675 -0.259 RESID 2 (M): CA 52.847 52.847 54.776 -1.929 RESID 2 (M): CB 30.672 30.672 32.812 -2.140 RESID 3 (A): N 125.563 125.563 124.343 1.220 RESID 3 (A): HA 4.372 4.372 4.650 -0.278 RESID 3 (A): C 174.728 174.728 176.030 -1.302 RESID 3 (A): CA 49.348 49.348 51.934 -2.586 RESID 3 (A): CB 16.935 16.935 20.423 -3.488 RESID 3 (A): H 8.342 8.342 7.881 0.461 RESID 4 (K): N 121.767 121.767 122.734 -0.967 RESID 4 (K): HA 4.230 4.230 4.531 -0.301 RESID 4 (K): C 174.577 174.577 175.956 -1.379 RESID 4 (K): CA 53.989 53.989 55.435 -1.446 RESID 4 (K): CB 31.555 31.555 32.745 -1.190 RESID 4 (K): H 8.500 8.500 8.436 0.064 RESID 5 (K): N 129.654 129.654 123.838 5.816 RESID 5 (K): HA 4.526 4.526 4.600 -0.074 RESID 5 (K): C 174.731 174.731 177.029 -2.298 RESID 5 (K): CA 54.746 54.746 55.509 -0.763 RESID 5 (K): CB 29.894 29.894 33.514 -3.620 RESID 5 (K): H 10.035 10.035 8.506 1.529 RESID 6 (T): N 126.212 126.212 113.926 12.286 RESID 6 (T): HA 5.654 5.654 5.157 0.497 RESID 6 (T): C 169.897 169.897 172.630 -2.733 RESID 6 (T): CA 60.647 60.647 61.846 -1.199 RESID 6 (T): CB 68.152 68.152 72.405 -4.253 RESID 6 (T): H 8.557 8.557 8.287 0.270 RESID 7 (L): N 130.776 130.776 125.421 5.355 RESID 7 (L): HA 4.619 4.619 5.471 -0.852 RESID 7 (L): CA 50.096 50.096 52.426 -2.330 RESID 7 (L): CB 41.043 41.043 45.684 -4.641 RESID 7 (L): H 8.610 8.610 8.565 0.045 RESID 8 (I): N 127.175 127.175 123.694 3.481 RESID 8 (I): HA 4.856 4.856 4.800 0.056 RESID 8 (I): CA 57.392 57.392 60.486 -3.094 RESID 8 (I): CB 36.864 36.864 40.896 -4.032 RESID 8 (I): H 9.263 9.263 8.173 1.090 RESID 9 (L): N 127.117 127.117 127.885 -0.768 RESID 9 (L): HA 5.696 5.696 5.202 0.494 RESID 9 (L): CA 49.952 49.952 53.542 -3.590 RESID 9 (L): CB 43.827 43.827 43.203 0.624 RESID 9 (L): H 9.262 9.262 8.845 0.417 RESID 10 (Y): N 113.544 113.544 120.867 -7.323 RESID 10 (Y): HA 5.531 5.531 5.096 0.435 RESID 10 (Y): CA 52.829 52.829 54.941 -2.112 RESID 10 (Y): CB 38.615 38.615 39.599 -0.984 RESID 10 (Y): H 7.425 7.425 7.742 -0.317 RESID 11 (Y): N 121.235 121.235 124.170 -2.935 RESID 11 (Y): HA 4.810 4.810 5.245 -0.435 RESID 11 (Y): CA 53.889 53.889 55.695 -1.806 RESID 11 (Y): CB 40.467 40.467 39.938 0.529 RESID 11 (Y): H 7.781 7.781 8.582 -0.801 RESID 14 (S): CA 54.675 54.675 59.904 -5.229 RESID 14 (S): CB 61.621 61.621 63.230 -1.609 RESID 15 (G): N 110.420 110.420 109.613 0.807 RESID 15 (G): CA 43.727 43.727 45.597 -1.870 RESID 15 (G): H 7.757 7.757 8.182 -0.425 RESID 17 (T): HA 4.122 4.122 4.583 -0.461 RESID 17 (T): CA 64.748 64.748 60.472 4.276 RESID 17 (T): CB 64.532 64.532 69.607 -5.075 RESID 18 (K): HA 2.918 2.918 3.901 -0.983 RESID 18 (K): C 173.812 173.812 177.463 -3.651 RESID 18 (K): CA 57.003 57.003 58.124 -1.121 RESID 18 (K): CB 29.768 29.768 33.178 -3.410 RESID 19 (K): N 116.699 116.699 120.974 -4.275 RESID 19 (K): HA 3.948 3.948 3.851 0.097 RESID 19 (K): C 177.221 177.221 177.827 -0.606 RESID 19 (K): CA 56.421 56.421 59.154 -2.733 RESID 19 (K): CB 29.634 29.634 30.949 -1.315 RESID 19 (K): H 7.476 7.476 8.673 -1.197 RESID 20 (M): N 118.946 118.946 119.303 -0.357 RESID 20 (M): HA 4.474 4.474 4.316 0.158 RESID 20 (M): C 173.826 173.826 177.004 -3.178 RESID 20 (M): CA 52.285 52.285 56.880 -4.595 RESID 20 (M): CB 26.921 26.921 32.672 -5.751 RESID 20 (M): H 7.457 7.457 8.026 -0.569 RESID 21 (A): N 123.375 123.375 120.492 2.883 RESID 21 (A): HA 3.552 3.552 4.496 -0.944 RESID 21 (A): C 176.542 176.542 178.767 -2.225 RESID 21 (A): CA 52.651 52.651 53.736 -1.085 RESID 21 (A): CB 16.282 16.282 19.309 -3.027 RESID 21 (A): H 8.549 8.549 8.303 0.246 RESID 22 (E): N 116.906 116.906 119.624 -2.718 RESID 22 (E): HA 3.673 3.673 3.952 -0.279 RESID 22 (E): C 176.658 176.658 178.798 -2.140 RESID 22 (E): CA 56.605 56.605 58.925 -2.320 RESID 22 (E): CB 26.649 26.649 29.193 -2.544 RESID 22 (E): H 8.085 8.085 7.739 0.346 RESID 23 (K): N 123.301 123.301 119.011 4.290 RESID 23 (K): HA 3.820 3.820 4.021 -0.201 RESID 23 (K): C 177.363 177.363 178.972 -1.609 RESID 23 (K): CA 56.971 56.971 59.207 -2.236 RESID 23 (K): CB 29.531 29.531 32.092 -2.561 RESID 23 (K): H 7.703 7.703 7.851 -0.148 RESID 24 (I): N 121.894 121.894 118.106 3.788 RESID 24 (I): HA 3.296 3.296 3.882 -0.586 RESID 24 (I): C 174.944 174.944 178.902 -3.958 RESID 24 (I): CA 63.233 63.233 64.460 -1.228 RESID 24 (I): CB 34.744 34.744 37.666 -2.922 RESID 24 (I): H 8.458 8.458 7.906 0.552 RESID 25 (N): N 118.580 118.580 119.270 -0.690 RESID 25 (N): HA 4.234 4.234 4.270 -0.036 RESID 25 (N): C 173.567 173.567 177.176 -3.609 RESID 25 (N): CA 52.324 52.324 56.793 -4.469 RESID 25 (N): CB 38.183 38.183 38.464 -0.281 RESID 25 (N): H 8.273 8.273 7.875 0.398 RESID 26 (S): N 112.132 112.132 114.361 -2.229 RESID 26 (S): HA 4.148 4.148 4.370 -0.222 RESID 26 (S): C 172.083 172.083 175.167 -3.084 RESID 26 (S): CA 57.865 57.865 60.755 -2.890 RESID 26 (S): CB 60.816 60.816 63.354 -2.538 RESID 26 (S): H 7.444 7.444 8.085 -0.641 RESID 27 (E): N 120.080 120.080 118.196 1.884 RESID 27 (E): HA 4.100 4.100 4.407 -0.307 RESID 27 (E): C 173.647 173.647 175.963 -2.316 RESID 27 (E): CA 54.202 54.202 56.139 -1.938 RESID 27 (E): CB 26.884 26.884 31.227 -4.343 RESID 27 (E): H 7.453 7.453 7.735 -0.282 RESID 28 (I): N 118.759 118.759 120.867 -2.108 RESID 28 (I): HA 4.204 4.204 4.257 -0.053 RESID 28 (I): C 172.474 172.474 174.578 -2.104 RESID 28 (I): CA 57.747 57.747 60.208 -2.461 RESID 28 (I): CB 35.798 35.798 40.120 -4.322 RESID 28 (I): H 7.258 7.258 7.304 -0.046 RESID 29 (K): N 130.618 130.618 126.965 3.653 RESID 29 (K): HA 4.005 4.005 4.175 -0.170 RESID 29 (K): C 174.375 174.375 176.943 -2.568 RESID 29 (K): CA 55.659 55.659 57.609 -1.950 RESID 29 (K): CB 29.560 29.560 33.184 -3.624 RESID 29 (K): H 8.588 8.588 8.612 -0.024 RESID 30 (D): N 119.366 119.366 120.980 -1.614 RESID 30 (D): HA 4.402 4.402 4.359 0.043 RESID 30 (D): C 172.580 172.580 175.919 -3.339 RESID 30 (D): CA 53.624 53.624 55.154 -1.530 RESID 30 (D): CB 36.828 36.828 40.197 -3.369 RESID 30 (D): H 8.940 8.940 8.813 0.127 RESID 31 (S): N 114.035 114.035 113.492 0.543 RESID 31 (S): HA 4.781 4.781 4.900 -0.119 RESID 31 (S): C 171.136 171.136 174.829 -3.693 RESID 31 (S): CA 55.638 55.638 58.460 -2.822 RESID 31 (S): CB 62.388 62.388 64.712 -2.324 RESID 31 (S): H 8.030 8.030 7.762 0.268 RESID 32 (E): N 121.406 121.406 120.459 0.947 RESID 32 (E): HA 4.735 4.735 4.738 -0.003 RESID 32 (E): C 171.205 171.205 174.435 -3.230 RESID 32 (E): CA 52.069 52.069 56.042 -3.973 RESID 32 (E): CB 30.890 30.890 34.195 -3.305 RESID 32 (E): H 8.188 8.188 8.559 -0.371 RESID 33 (L): N 126.143 126.143 120.294 5.849 RESID 33 (L): HA 5.285 5.285 5.412 -0.127 RESID 33 (L): C 173.401 173.401 175.371 -1.970 RESID 33 (L): CA 51.334 51.334 53.475 -2.141 RESID 33 (L): CB 43.623 43.623 44.196 -0.573 RESID 33 (L): H 8.627 8.627 8.460 0.167 RESID 34 (K): N 127.122 127.122 123.650 3.472 RESID 34 (K): HA 4.599 4.599 4.683 -0.084 RESID 34 (K): C 169.644 169.644 174.195 -4.551 RESID 34 (K): CA 52.353 52.353 53.846 -1.493 RESID 34 (K): CB 34.172 34.172 37.438 -3.266 RESID 34 (K): H 9.399 9.399 9.101 0.298 RESID 35 (E): N 122.766 122.766 119.122 3.644 RESID 35 (E): HA 3.358 3.358 4.476 -1.118 RESID 35 (E): C 172.875 172.875 174.639 -1.764 RESID 35 (E): CA 52.640 52.640 54.266 -1.626 RESID 35 (E): CB 29.268 29.268 32.432 -3.164 RESID 35 (E): H 8.166 8.166 8.303 -0.137 RESID 36 (V): N 126.674 126.674 120.729 5.945 RESID 36 (V): HA 3.861 3.861 4.456 -0.595 RESID 36 (V): C 171.451 171.451 174.749 -3.298 RESID 36 (V): CA 59.537 59.537 59.427 0.110 RESID 36 (V): CB 29.689 29.689 34.965 -5.276 RESID 36 (V): H 8.632 8.632 8.041 0.591 RESID 37 (K): N 126.181 126.181 124.676 1.505 RESID 37 (K): HA 4.939 4.939 4.775 0.164 RESID 37 (K): CA 52.179 52.179 54.563 -2.384 RESID 37 (K): CB 32.898 32.898 36.179 -3.281 RESID 37 (K): H 7.867 7.867 8.998 -1.131 RESID 38 (V): N 113.540 113.540 117.239 -3.699 RESID 38 (V): HA 4.686 4.686 4.660 0.026 RESID 38 (V): C 173.633 173.633 175.714 -2.081 RESID 38 (V): CA 57.284 57.284 60.733 -3.449 RESID 38 (V): CB 31.964 31.964 33.046 -1.082 RESID 38 (V): H 8.389 8.389 8.691 -0.302 RESID 39 (S): N 118.860 118.860 118.142 0.718 RESID 39 (S): HA 4.194 4.194 4.726 -0.532 RESID 39 (S): C 173.059 173.059 173.530 -0.471 RESID 39 (S): CA 56.227 56.227 58.280 -2.053 RESID 39 (S): CB 60.771 60.771 64.003 -3.232 RESID 39 (S): H 8.668 8.668 8.819 -0.151 RESID 40 (E): N 125.769 125.769 118.085 7.684 RESID 40 (E): HA 4.157 4.157 4.763 -0.606 RESID 40 (E): C 174.484 174.484 176.180 -1.696 RESID 40 (E): CA 55.550 55.550 55.016 0.534 RESID 40 (E): CB 27.054 27.054 31.676 -4.622 RESID 40 (E): H 8.878 8.878 8.195 0.683 RESID 41 (G): N 112.165 112.165 107.548 4.617 RESID 41 (G): CA 42.707 42.707 46.317 -3.610 RESID 41 (G): H 8.743 8.743 8.895 -0.152 RESID 44 (D): N 122.324 122.324 125.281 -2.957 RESID 44 (D): CB 42.156 42.156 41.958 0.198 RESID 44 (D): H 7.918 7.918 8.123 -0.205 RESID 45 (A): HA 4.062 4.062 4.185 -0.123 RESID 45 (A): CA 51.410 51.410 51.394 0.016 RESID 45 (A): CB 16.376 16.376 20.361 -3.985 RESID 47 (M): CA 54.118 54.118 56.069 -1.951 RESID 47 (M): CB 27.527 27.527 33.038 -5.511 RESID 48 (Y): N 120.075 120.075 123.466 -3.391 RESID 48 (Y): HA 4.154 4.154 4.506 -0.352 RESID 48 (Y): C 172.217 172.217 174.397 -2.180 RESID 48 (Y): CA 57.377 57.377 58.736 -1.359 RESID 48 (Y): CB 34.496 34.496 37.219 -2.723 RESID 48 (Y): H 7.810 7.810 8.096 -0.286 RESID 49 (K): N 118.369 118.369 125.221 -6.852 RESID 49 (K): H 8.116 8.116 7.535 0.581 RESID 50 (T): N 116.979 116.979 115.560 1.419 RESID 50 (T): CB 66.373 66.373 68.212 -1.839 RESID 50 (T): H 7.741 7.741 7.897 -0.156 RESID 51 (S): N 116.155 116.155 118.661 -2.506 RESID 51 (S): HA 3.771 3.771 4.636 -0.865 RESID 51 (S): C 170.563 170.563 173.013 -2.450 RESID 51 (S): CA 54.840 54.840 57.346 -2.506 RESID 51 (S): CB 60.318 60.318 65.884 -5.566 RESID 51 (S): H 7.853 7.853 7.945 -0.092 RESID 54 (A): N 123.234 123.234 120.193 3.041 RESID 54 (A): HA 4.248 4.248 4.560 -0.312 RESID 54 (A): CA 51.268 51.268 52.592 -1.324 RESID 54 (A): CB 16.434 16.434 19.905 -3.471 RESID 54 (A): H 8.207 8.207 7.961 0.246 RESID 55 (L): N 118.603 118.603 121.408 -2.805 RESID 55 (L): HA 3.940 3.940 4.448 -0.508 RESID 55 (L): CA 54.711 54.711 54.824 -0.113 RESID 55 (L): CB 38.913 38.913 40.612 -1.699 RESID 55 (L): H 7.960 7.960 8.325 -0.365 RESID 58 (I): HA 3.676 3.676 4.189 -0.513 RESID 58 (I): CA 61.494 61.494 61.746 -0.252 RESID 58 (I): CB 36.054 36.054 40.064 -4.010 RESID 59 (Q): N 117.579 117.579 121.207 -3.628 RESID 59 (Q): HA 4.133 4.133 4.487 -0.354 RESID 59 (Q): CA 54.009 54.009 55.652 -1.643 RESID 59 (Q): CB 26.651 26.651 28.337 -1.686 RESID 59 (Q): H 8.268 8.268 8.271 -0.003 RESID 60 (G): N 107.308 107.308 110.931 -3.623 RESID 60 (G): CA 42.979 42.979 45.129 -2.150 RESID 60 (G): H 7.780 7.780 8.888 -1.108 RESID 61 (N): N 117.747 117.747 118.832 -1.085 RESID 61 (N): HA 4.534 4.534 4.635 -0.101 RESID 61 (N): CA 51.235 51.235 52.838 -1.603 RESID 61 (N): CB 36.424 36.424 39.599 -3.175 RESID 61 (N): H 8.108 8.108 8.026 0.082 RESID 64 (F): N 120.102 120.102 116.262 3.840 RESID 64 (F): HA 4.379 4.379 4.814 -0.435 RESID 64 (F): CA 51.748 51.748 54.707 -2.959 RESID 64 (F): CB 35.275 35.275 38.836 -3.561 RESID 64 (F): H 8.300 8.300 7.197 1.103 RESID 65 (P): HA 4.335 4.335 4.418 -0.083 RESID 65 (P): C 173.870 173.870 176.550 -2.680 RESID 65 (P): CA 60.017 60.017 62.636 -2.619 RESID 65 (P): CB 29.635 29.635 32.791 -3.156 RESID 66 (E): N 121.258 121.258 117.986 3.272 RESID 66 (E): HA 4.234 4.234 4.339 -0.105 RESID 66 (E): C 173.981 173.981 177.024 -3.043 RESID 66 (E): CA 53.787 53.787 56.726 -2.939 RESID 66 (E): CB 27.775 27.775 31.043 -3.268 RESID 66 (E): H 8.316 8.316 8.637 -0.321 RESID 67 (I): N 114.290 114.290 114.028 0.262 RESID 67 (I): HA 5.129 5.129 4.744 0.385 RESID 67 (I): C 172.700 172.700 175.674 -2.974 RESID 67 (I): CA 56.439 56.439 59.407 -2.968 RESID 67 (I): CB 39.159 39.159 40.274 -1.115 RESID 67 (I): H 8.366 8.366 8.245 0.121 RESID 68 (Q): N 121.422 121.422 120.712 0.710 RESID 68 (Q): HA 4.501 4.501 4.852 -0.351 RESID 68 (Q): C 171.675 171.675 174.097 -2.422 RESID 68 (Q): CA 52.273 52.273 53.725 -1.452 RESID 68 (Q): CB 27.143 27.143 32.178 -5.035 RESID 68 (Q): H 8.737 8.737 8.641 0.096 RESID 69 (L): N 125.311 125.311 117.165 8.146 RESID 69 (L): HA 4.506 4.506 4.819 -0.313 RESID 69 (L): C 172.634 172.634 175.231 -2.597 RESID 69 (L): CA 51.759 51.759 53.985 -2.226 RESID 69 (L): CB 42.404 42.404 43.844 -1.440 RESID 69 (L): H 8.051 8.051 8.206 -0.155 RESID 70 (D): N 122.763 122.763 118.864 3.899 RESID 70 (D): HA 4.423 4.423 4.813 -0.390 RESID 70 (D): CA 51.610 51.610 52.895 -1.285 RESID 70 (D): CB 38.717 38.717 43.165 -4.448 RESID 70 (D): H 8.313 8.313 8.427 -0.114 RESID 71 (N): N 117.413 117.413 118.632 -1.219 RESID 71 (N): HA 4.337 4.337 4.762 -0.425 RESID 71 (N): C 171.770 171.770 174.670 -2.900 RESID 71 (N): CA 51.491 51.491 53.470 -1.979 RESID 71 (N): CB 35.326 35.326 38.286 -2.960 RESID 71 (N): H 8.407 8.407 8.422 -0.015 RESID 72 (I): N 123.752 123.752 123.184 0.568 RESID 72 (I): HA 3.940 3.940 4.306 -0.366 RESID 72 (I): C 171.621 171.621 174.421 -2.800 RESID 72 (I): CA 57.332 57.332 60.343 -3.011 RESID 72 (I): CB 38.489 38.489 39.624 -1.135 RESID 72 (I): H 7.639 7.639 7.725 -0.086 RESID 73 (D): N 125.252 125.252 121.976 3.276 RESID 73 (D): HA 4.625 4.625 4.608 0.017 RESID 73 (D): C 174.034 174.034 176.335 -2.301 RESID 73 (D): CA 49.203 49.203 53.069 -3.866 RESID 73 (D): CB 37.024 37.024 43.153 -6.128 RESID 73 (D): H 8.394 8.394 8.575 -0.181 RESID 74 (Y): N 123.108 123.108 124.691 -1.583 RESID 74 (Y): HA 3.878 3.878 4.518 -0.640 RESID 74 (Y): C 173.637 173.637 177.212 -3.575 RESID 74 (Y): CA 59.474 59.474 58.428 1.046 RESID 74 (Y): CB 34.722 34.722 38.431 -3.709 RESID 74 (Y): H 7.392 7.392 8.324 -0.932 RESID 75 (N): N 109.422 109.422 117.560 -8.138 RESID 75 (N): HA 4.926 4.926 4.673 0.253 RESID 75 (N): C 172.574 172.574 175.773 -3.199 RESID 75 (N): CA 52.761 52.761 56.300 -3.539 RESID 75 (N): CB 35.617 35.617 38.987 -3.370 RESID 75 (N): H 8.058 8.058 8.792 -0.734 RESID 76 (N): N 117.422 117.422 115.450 1.972 RESID 76 (N): HA 4.455 4.455 4.596 -0.141 RESID 76 (N): C 171.132 171.132 175.094 -3.962 RESID 76 (N): CA 51.167 51.167 53.951 -2.784 RESID 76 (N): CB 35.728 35.728 38.428 -2.700 RESID 76 (N): H 7.768 7.768 8.086 -0.318 RESID 77 (Y): N 116.873 116.873 117.682 -0.809 RESID 77 (Y): HA 4.363 4.363 4.493 -0.130 RESID 77 (Y): C 172.175 172.175 174.978 -2.803 RESID 77 (Y): CA 55.364 55.364 59.289 -3.925 RESID 77 (Y): CB 37.165 37.165 40.099 -2.934 RESID 77 (Y): H 7.825 7.825 7.776 0.049 RESID 78 (D): N 121.271 121.271 118.062 3.209 RESID 78 (D): HA 4.805 4.805 4.873 -0.068 RESID 78 (D): C 172.641 172.641 175.404 -2.763 RESID 78 (D): CA 53.255 53.255 53.763 -0.508 RESID 78 (D): CB 41.075 41.075 44.124 -3.049 RESID 78 (D): H 9.058 9.058 8.482 0.576 RESID 79 (L): N 122.985 122.985 118.369 4.616 RESID 79 (L): HA 5.114 5.114 4.804 0.310 RESID 79 (L): C 170.721 170.721 174.472 -3.751 RESID 79 (L): CA 51.316 51.316 54.634 -3.318 RESID 79 (L): CB 42.342 42.342 46.769 -4.427 RESID 79 (L): H 7.893 7.893 7.647 0.246 RESID 80 (I): N 126.364 126.364 120.733 5.631 RESID 80 (I): HA 5.089 5.089 4.673 0.416 RESID 80 (I): C 171.580 171.580 174.214 -2.634 RESID 80 (I): CA 57.417 57.417 60.546 -3.129 RESID 80 (I): CB 38.136 38.136 41.007 -2.871 RESID 80 (I): H 8.717 8.717 8.083 0.634 RESID 81 (L): N 126.199 126.199 127.222 -1.023 RESID 81 (L): HA 5.135 5.135 5.471 -0.336 RESID 81 (L): C 172.979 172.979 175.950 -2.971 RESID 81 (L): CA 49.633 49.633 53.246 -3.613 RESID 81 (L): CB 42.159 42.159 45.667 -3.509 RESID 81 (L): H 9.230 9.230 8.875 0.355 RESID 82 (I): N 120.505 120.505 118.463 2.042 RESID 82 (I): HA 4.916 4.916 5.119 -0.203 RESID 82 (I): C 173.011 173.011 174.550 -1.539 RESID 82 (I): CA 56.828 56.828 59.955 -3.127 RESID 82 (I): CB 38.068 38.068 42.629 -4.561 RESID 82 (I): H 8.796 8.796 8.091 0.705 RESID 83 (G): N 120.857 120.857 110.118 10.739 RESID 83 (G): CA 40.803 40.803 43.349 -2.546 RESID 83 (G): H 9.525 9.525 7.887 1.638 RESID 84 (S): N 116.007 116.007 113.220 2.787 RESID 84 (S): HA 5.476 5.476 5.079 0.397 RESID 84 (S): CA 51.937 51.937 56.711 -4.774 RESID 84 (S): CB 64.533 64.533 65.896 -1.363 RESID 84 (S): H 7.617 7.617 7.661 -0.044 RESID 85 (P): HA 5.201 5.201 4.536 0.665 RESID 85 (P): C 173.574 173.574 175.134 -1.560 RESID 85 (P): CA 59.488 59.488 62.219 -2.731 RESID 85 (P): CB 31.140 31.140 32.911 -1.771 RESID 86 (V): N 117.603 117.603 118.643 -1.040 RESID 86 (V): HA 4.373 4.373 4.404 -0.031 RESID 86 (V): C 172.777 172.777 173.958 -1.181 RESID 86 (V): CA 59.603 59.603 61.939 -2.336 RESID 86 (V): CB 29.573 29.573 33.608 -4.035 RESID 86 (V): H 8.194 8.194 8.160 0.034 RESID 87 (W): N 131.187 131.187 128.496 2.691 RESID 87 (W): HA 5.198 5.198 4.890 0.308 RESID 87 (W): C 173.295 173.295 175.044 -1.749 RESID 87 (W): CA 50.784 50.784 57.653 -6.869 RESID 87 (W): CB 27.746 27.746 31.422 -3.675 RESID 87 (W): H 9.637 9.637 8.649 0.988 RESID 88 (S): N 119.829 119.829 111.452 8.377 RESID 88 (S): HA 3.986 3.986 4.636 -0.650 RESID 88 (S): C 172.375 172.375 174.444 -2.069 RESID 88 (S): CA 55.932 55.932 57.875 -1.943 RESID 88 (S): CB 59.178 59.178 64.989 -5.811 RESID 88 (S): H 9.272 9.272 7.984 1.288 RESID 89 (G): N 101.498 101.498 109.660 -8.162 RESID 89 (G): CA 42.671 42.671 45.853 -3.182 RESID 89 (G): H 7.463 7.463 9.028 -1.565 RESID 90 (Y): N 121.064 121.064 115.360 5.704 RESID 90 (Y): HA 4.216 4.216 5.028 -0.812 RESID 90 (Y): CA 54.090 54.090 53.496 0.594 RESID 90 (Y): CB 37.195 37.195 36.065 1.130 RESID 90 (Y): H 8.064 8.064 8.144 -0.080 RESID 91 (P): HA 4.932 4.932 4.845 0.087 RESID 91 (P): C 171.019 171.019 175.802 -4.783 RESID 91 (P): CA 58.994 58.994 63.717 -4.723 RESID 91 (P): CB 26.493 26.493 32.744 -6.251 RESID 92 (A): N 119.893 119.893 121.095 -1.202 RESID 92 (A): HA 3.451 3.451 4.788 -1.337 RESID 92 (A): C 176.477 176.477 176.260 0.217 RESID 92 (A): CA 49.567 49.567 51.223 -1.656 RESID 92 (A): CB 15.801 15.801 21.583 -5.782 RESID 92 (A): H 7.278 7.278 7.920 -0.642 RESID 93 (T): N 112.992 112.992 110.154 2.838 RESID 93 (T): HA 4.462 4.462 4.790 -0.328 RESID 93 (T): CA 66.871 66.871 59.002 7.869 RESID 93 (T): CB 64.362 64.362 68.861 -4.498 RESID 93 (T): H 6.861 6.861 8.585 -1.724 RESID 94 (P): HA 3.866 3.866 4.330 -0.464 RESID 94 (P): CA 63.021 63.021 64.033 -1.012 RESID 94 (P): CB 29.279 29.279 31.565 -2.286 RESID 95 (I): N 111.298 111.298 119.517 -8.219 RESID 95 (I): HA 3.623 3.623 4.212 -0.589 RESID 95 (I): C 174.264 174.264 175.190 -0.926 RESID 95 (I): CA 57.448 57.448 59.042 -1.594 RESID 95 (I): CB 31.929 31.929 35.047 -3.118 RESID 95 (I): H 7.974 7.974 8.016 -0.042 RESID 96 (K): N 123.045 123.045 121.295 1.750 RESID 96 (K): HA 3.112 3.112 4.370 -1.258 RESID 96 (K): C 174.590 174.590 177.499 -2.909 RESID 96 (K): CA 57.145 57.145 56.824 0.321 RESID 96 (K): CB 28.845 28.845 33.984 -5.139 RESID 96 (K): H 6.958 6.958 7.786 -0.828 RESID 97 (T): N 113.412 113.412 118.054 -4.642 RESID 97 (T): HA 3.461 3.461 4.025 -0.564 RESID 97 (T): C 173.247 173.247 176.434 -3.187 RESID 97 (T): CA 62.809 62.809 65.955 -3.146 RESID 97 (T): CB 65.654 65.654 68.589 -2.935 RESID 97 (T): H 6.366 6.366 7.758 -1.392 RESID 98 (L): N 121.201 121.201 122.182 -0.981 RESID 98 (L): HA 3.634 3.634 4.053 -0.419 RESID 98 (L): C 174.590 174.590 178.176 -3.586 RESID 98 (L): CA 55.621 55.621 57.935 -2.314 RESID 98 (L): CB 39.895 39.895 41.063 -1.168 RESID 98 (L): H 7.554 7.554 7.695 -0.141 RESID 99 (L): N 118.677 118.677 115.609 3.068 RESID 99 (L): HA 3.702 3.702 4.046 -0.344 RESID 99 (L): C 177.457 177.457 178.006 -0.549 RESID 99 (L): CA 55.179 55.179 56.500 -1.321 RESID 99 (L): CB 38.988 38.988 40.558 -1.570 RESID 99 (L): H 8.160 8.160 7.697 0.463 RESID 100 (D): N 118.914 118.914 116.216 2.698 RESID 100 (D): HA 4.229 4.229 4.570 -0.341 RESID 100 (D): C 176.585 176.585 178.629 -2.044 RESID 100 (D): CA 54.516 54.516 56.230 -1.714 RESID 100 (D): CB 37.579 37.579 41.489 -3.910 RESID 100 (D): H 7.872 7.872 7.527 0.345 RESID 101 (Q): N 118.135 118.135 118.373 -0.238 RESID 101 (Q): HA 4.160 4.160 4.364 -0.204 RESID 101 (Q): C 174.601 174.601 177.806 -3.205 RESID 101 (Q): CA 54.960 54.960 57.304 -2.344 RESID 101 (Q): CB 25.550 25.550 29.379 -3.829 RESID 101 (Q): H 7.673 7.673 7.784 -0.111 RESID 102 (M): N 118.420 118.420 117.969 0.451 RESID 102 (M): HA 3.826 3.826 4.591 -0.765 RESID 102 (M): C 172.780 172.780 176.814 -4.034 RESID 102 (M): CA 53.428 53.428 56.042 -2.614 RESID 102 (M): CB 31.221 31.221 32.299 -1.078 RESID 102 (M): H 7.462 7.462 7.971 -0.509 RESID 103 (K): N 116.066 116.066 120.153 -4.087 RESID 103 (K): HA 3.920 3.920 4.109 -0.189 RESID 103 (K): C 173.922 173.922 177.784 -3.862 RESID 103 (K): CA 56.282 56.282 58.868 -2.586 RESID 103 (K): CB 29.491 29.491 31.878 -2.387 RESID 103 (K): H 6.875 6.875 8.008 -1.133 RESID 104 (N): N 114.987 114.987 116.056 -1.069 RESID 104 (N): HA 4.741 4.741 4.861 -0.120 RESID 104 (N): C 172.587 172.587 174.469 -1.882 RESID 104 (N): CA 50.469 50.469 53.006 -2.537 RESID 104 (N): CB 35.822 35.822 39.874 -4.053 RESID 104 (N): H 8.517 8.517 8.226 0.291 RESID 105 (Y): N 122.755 122.755 122.338 0.417 RESID 105 (Y): HA 4.575 4.575 4.469 0.106 RESID 105 (Y): C 174.260 174.260 174.901 -0.641 RESID 105 (Y): CA 55.493 55.493 59.213 -3.720 RESID 105 (Y): CB 36.064 36.064 39.182 -3.118 RESID 105 (Y): H 8.287 8.287 7.896 0.391 RESID 106 (R): N 128.905 128.905 126.553 2.352 RESID 106 (R): HA 4.273 4.273 4.302 -0.029 RESID 106 (R): CA 53.021 53.021 55.009 -1.988 RESID 106 (R): CB 28.130 28.130 30.919 -2.788 RESID 106 (R): H 8.841 8.841 8.117 0.724 RESID 107 (G): CA 42.497 42.497 45.081 -2.584 RESID 108 (E): N 116.989 116.989 119.204 -2.215 RESID 108 (E): HA 4.631 4.631 4.914 -0.283 RESID 108 (E): CA 53.676 53.676 54.999 -1.323 RESID 108 (E): CB 30.402 30.402 34.512 -4.110 RESID 108 (E): H 7.536 7.536 8.392 -0.856 RESID 109 (V): N 123.416 123.416 119.472 3.944 RESID 109 (V): HA 5.321 5.321 4.784 0.537 RESID 109 (V): CA 57.443 57.443 60.762 -3.319 RESID 109 (V): CB 32.661 32.661 33.967 -1.306 RESID 109 (V): H 8.955 8.955 8.796 0.159 RESID 110 (A): N 127.975 127.975 129.027 -1.052 RESID 110 (A): HA 4.677 4.677 5.041 -0.364 RESID 110 (A): CA 47.441 47.441 49.722 -2.281 RESID 110 (A): CB 18.416 18.416 22.372 -3.956 RESID 110 (A): H 8.860 8.860 8.248 0.612 RESID 111 (S): N 110.482 110.482 114.656 -4.174 RESID 111 (S): HA 5.502 5.502 5.577 -0.075 RESID 111 (S): CA 51.630 51.630 56.539 -4.909 RESID 111 (S): CB 62.267 62.267 65.503 -3.236 RESID 111 (S): H 7.484 7.484 7.971 -0.487 RESID 112 (F): N 125.082 125.082 121.537 3.545 RESID 112 (F): HA 6.448 6.448 5.574 0.874 RESID 112 (F): CA 50.434 50.434 55.667 -5.233 RESID 112 (F): CB 40.500 40.500 40.165 0.335 RESID 112 (F): H 8.025 8.025 8.511 -0.486 RESID 113 (F): N 115.872 115.872 118.424 -2.552 RESID 113 (F): HA 5.924 5.924 5.210 0.714 RESID 113 (F): C 173.293 173.293 175.678 -2.385 RESID 113 (F): CA 50.468 50.468 55.147 -4.679 RESID 113 (F): CB 38.393 38.393 41.228 -2.835 RESID 113 (F): H 7.391 7.391 7.699 -0.308 RESID 114 (T): N 108.721 108.721 109.855 -1.134 RESID 114 (T): HA 4.933 4.933 4.642 0.291 RESID 114 (T): C 171.891 171.891 174.870 -2.979 RESID 114 (T): CA 56.815 56.815 61.568 -4.753 RESID 114 (T): CB 67.899 67.899 69.921 -2.022 RESID 114 (T): H 7.951 7.951 8.336 -0.385 RESID 115 (S): N 115.159 115.159 118.503 -3.344 RESID 115 (S): HA 4.608 4.608 4.719 -0.111 RESID 115 (S): C 171.403 171.403 172.965 -1.562 RESID 115 (S): CA 55.570 55.570 57.894 -2.324 RESID 115 (S): CB 61.418 61.418 64.397 -2.979 RESID 115 (S): H 8.229 8.229 8.168 0.061 RESID 116 (A): N 127.211 127.211 127.511 -0.300 RESID 116 (A): HA 4.456 4.456 5.158 -0.702 RESID 116 (A): C 175.758 175.758 178.058 -2.300 RESID 116 (A): CA 49.816 49.816 51.491 -1.675 RESID 116 (A): CB 16.831 16.831 19.811 -2.981 RESID 116 (A): H 8.813 8.813 8.580 0.233 RESID 117 (G): N 108.099 108.099 108.995 -0.896 RESID 117 (G): C 171.805 171.805 175.721 -3.916 RESID 117 (G): CA 42.869 42.869 47.041 -4.172 RESID 117 (G): H 8.685 8.685 8.678 0.007 RESID 118 (T): N 111.284 111.284 112.296 -1.012 RESID 118 (T): HA 4.343 4.343 4.242 0.101 RESID 118 (T): C 171.769 171.769 173.279 -1.510 RESID 118 (T): CA 58.933 58.933 61.570 -2.637 RESID 118 (T): CB 67.304 67.304 69.473 -2.169 RESID 118 (T): H 7.998 7.998 8.232 -0.234 RESID 119 (N): N 120.253 120.253 118.190 2.063 RESID 119 (N): HA 4.703 4.703 4.952 -0.249 RESID 119 (N): C 172.353 172.353 173.412 -1.059 RESID 119 (N): CA 50.228 50.228 52.536 -2.308 RESID 119 (N): CB 35.376 35.376 41.205 -5.829 RESID 119 (N): H 8.381 8.381 7.895 0.486 RESID 120 (H): HA 4.086 4.086 4.654 -0.568 RESID 120 (H): C 173.395 173.395 175.790 -2.395 RESID 120 (H): CA 55.139 55.139 57.255 -2.116 RESID 120 (H): CB 28.422 28.422 31.881 -3.459 RESID 121 (K): N 119.527 119.527 121.088 -1.561 RESID 121 (K): HA 3.780 3.780 3.944 -0.164 RESID 121 (K): C 176.053 176.053 177.835 -1.782 RESID 121 (K): CA 56.963 56.963 58.274 -1.311 RESID 121 (K): CB 29.660 29.660 32.228 -2.568 RESID 121 (K): H 8.106 8.106 8.535 -0.429 RESID 122 (A): N 121.585 121.585 122.483 -0.898 RESID 122 (A): HA 3.721 3.721 3.828 -0.107 RESID 122 (A): C 175.128 175.128 179.056 -3.928 RESID 122 (A): CA 51.591 51.591 54.469 -2.878 RESID 122 (A): CB 15.704 15.704 17.865 -2.161 RESID 122 (A): H 7.702 7.702 7.934 -0.232 RESID 123 (Y): N 118.803 118.803 120.154 -1.351 RESID 123 (Y): HA 3.366 3.366 4.250 -0.884 RESID 123 (Y): CA 60.091 60.091 61.358 -1.267 RESID 123 (Y): CB 35.102 35.102 38.208 -3.106 RESID 123 (Y): H 7.366 7.366 7.581 -0.215 RESID 124 (V): N 117.530 117.530 117.644 -0.114 RESID 124 (V): HA 3.199 3.199 3.642 -0.443 RESID 124 (V): C 175.375 175.375 177.973 -2.598 RESID 124 (V): CA 64.583 64.583 66.741 -2.158 RESID 124 (V): CB 29.203 29.203 31.210 -2.007 RESID 124 (V): H 7.757 7.757 7.658 0.099 RESID 125 (S): N 114.023 114.023 114.963 -0.940 RESID 125 (S): HA 4.035 4.035 4.010 0.025 RESID 125 (S): C 174.636 174.636 176.171 -1.535 RESID 125 (S): CA 58.885 58.885 61.191 -2.306 RESID 125 (S): CB 59.666 59.666 62.640 -2.974 RESID 125 (S): H 7.622 7.622 7.466 0.156 RESID 126 (H): N 119.457 119.457 120.253 -0.796 RESID 126 (H): HA 4.196 4.196 3.936 0.260 RESID 126 (H): C 172.942 172.942 177.621 -4.679 RESID 126 (H): CA 54.918 54.918 58.450 -3.533 RESID 126 (H): CB 26.079 26.079 29.520 -3.441 RESID 126 (H): H 8.067 8.067 7.770 0.297 RESID 127 (F): N 120.628 120.628 119.847 0.781 RESID 127 (F): HA 3.199 3.199 3.847 -0.648 RESID 127 (F): C 173.515 173.515 176.575 -3.060 RESID 127 (F): CA 60.681 60.681 59.366 1.315 RESID 127 (F): CB 36.367 36.367 38.935 -2.568 RESID 127 (F): H 9.083 9.083 8.434 0.649 RESID 128 (N): N 114.858 114.858 117.334 -2.476 RESID 128 (N): HA 4.078 4.078 4.050 0.028 RESID 128 (N): C 175.338 175.338 177.650 -2.312 RESID 128 (N): CA 54.250 54.250 56.542 -2.292 RESID 128 (N): CB 36.021 36.021 38.115 -2.094 RESID 128 (N): H 7.858 7.858 7.623 0.235 RESID 129 (E): N 119.811 119.811 118.685 1.126 RESID 129 (E): HA 4.041 4.041 4.119 -0.078 RESID 129 (E): C 176.941 176.941 178.461 -1.520 RESID 129 (E): CA 56.632 56.632 58.734 -2.102 RESID 129 (E): CB 26.938 26.938 29.243 -2.305 RESID 129 (E): H 7.569 7.569 7.797 -0.228 RESID 130 (W): N 120.585 120.585 119.200 1.385 RESID 130 (W): HA 4.472 4.472 4.524 -0.052 RESID 130 (W): C 174.262 174.262 177.340 -3.078 RESID 130 (W): CA 54.673 54.673 56.820 -2.147 RESID 130 (W): CB 26.956 26.956 28.836 -1.880 RESID 130 (W): H 7.964 7.964 7.545 0.419 RESID 131 (A): N 120.522 120.522 120.087 0.435 RESID 131 (A): HA 3.947 3.947 4.181 -0.234 RESID 131 (A): C 172.489 172.489 176.210 -3.721 RESID 131 (A): CA 48.580 48.580 51.488 -2.908 RESID 131 (A): CB 16.539 16.539 19.520 -2.981 RESID 131 (A): H 8.114 8.114 7.327 0.787 RESID 132 (D): N 117.666 117.666 118.644 -0.978 RESID 132 (D): HA 4.206 4.206 4.199 0.007 RESID 132 (D): C 173.779 173.779 176.929 -3.150 RESID 132 (D): CA 54.313 54.313 55.980 -1.667 RESID 132 (D): CB 39.456 39.456 41.027 -1.571 RESID 132 (D): H 6.768 6.768 7.785 -1.017 RESID 133 (G): N 114.922 114.922 111.770 3.152 RESID 133 (G): C 172.101 172.101 173.755 -1.654 RESID 133 (G): CA 42.509 42.509 44.806 -2.297 RESID 133 (G): H 8.645 8.645 8.446 0.199 RESID 134 (L): N 120.101 120.101 120.557 -0.456 RESID 134 (L): HA 4.462 4.462 4.607 -0.145 RESID 134 (L): C 174.098 174.098 175.445 -1.347 RESID 134 (L): CA 51.084 51.084 53.242 -2.158 RESID 134 (L): CB 40.509 40.509 44.547 -4.038 RESID 134 (L): H 8.049 8.049 7.374 0.675 RESID 135 (N): N 119.258 119.258 120.801 -1.543 RESID 135 (N): HA 4.639 4.639 4.757 -0.118 RESID 135 (N): C 170.564 170.564 174.271 -3.707 RESID 135 (N): CA 49.253 49.253 52.923 -3.670 RESID 135 (N): CB 33.618 33.618 38.229 -4.611 RESID 135 (N): H 8.567 8.567 8.853 -0.286 RESID 136 (V): N 125.460 125.460 126.131 -0.671 RESID 136 (V): HA 4.596 4.596 4.692 -0.096 RESID 136 (V): C 175.318 175.318 175.832 -0.514 RESID 136 (V): CA 58.722 58.722 61.997 -3.275 RESID 136 (V): CB 29.299 29.299 32.312 -3.013 RESID 136 (V): H 7.660 7.660 8.011 -0.351 RESID 137 (I): N 122.021 122.021 126.601 -4.580 RESID 137 (I): HA 4.428 4.428 4.776 -0.348 RESID 137 (I): C 173.943 173.943 174.775 -0.832 RESID 137 (I): CA 58.958 58.958 59.938 -0.980 RESID 137 (I): CB 36.169 36.169 38.935 -2.766 RESID 137 (I): H 9.151 9.151 8.846 0.305 RESID 138 (G): N 108.192 108.192 108.587 -0.395 RESID 138 (G): CA 43.494 43.494 45.210 -1.716 RESID 138 (G): H 6.675 6.675 7.561 -0.886 RESID 139 (V): N 119.673 119.673 125.030 -5.357 RESID 139 (V): HA 5.320 5.320 4.706 0.614 RESID 139 (V): C 172.291 172.291 174.462 -2.171 RESID 139 (V): CA 58.209 58.209 61.468 -3.259 RESID 139 (V): CB 32.639 32.639 33.147 -0.508 RESID 139 (V): H 8.158 8.158 8.765 -0.607 RESID 140 (A): N 127.104 127.104 128.933 -1.829 RESID 140 (A): HA 4.596 4.596 4.961 -0.365 RESID 140 (A): C 171.057 171.057 174.915 -3.858 RESID 140 (A): CA 48.883 48.883 50.467 -1.584 RESID 140 (A): CB 21.428 21.428 22.558 -1.130 RESID 140 (A): H 9.145 9.145 8.262 0.883 RESID 141 (R): N 118.828 118.828 118.077 0.751 RESID 141 (R): HA 2.740 2.740 4.667 -1.927 RESID 141 (R): C 173.524 173.524 176.065 -2.541 RESID 141 (R): CA 51.886 51.886 54.317 -2.431 RESID 141 (R): CB 28.454 28.454 32.622 -4.168 RESID 141 (R): H 7.759 7.759 8.229 -0.470 RESID 142 (D): N 125.557 125.557 120.851 4.706 RESID 142 (D): HA 3.779 3.779 4.270 -0.491 RESID 142 (D): C 169.292 169.292 176.201 -6.909 RESID 142 (D): CA 53.622 53.622 56.401 -2.779 RESID 142 (D): CB 37.080 37.080 40.743 -3.663 RESID 142 (D): H 9.087 9.087 8.436 0.651 RESID 143 (D): N 119.094 119.094 120.091 -0.997 RESID 143 (D): HA 4.254 4.254 4.524 -0.270 RESID 143 (D): C 175.557 175.557 177.216 -1.659 RESID 143 (D): CA 49.079 49.079 53.895 -4.816 RESID 143 (D): CB 36.442 36.442 40.514 -4.072 RESID 143 (D): H 8.175 8.175 8.624 -0.449 RESID 144 (S): N 115.438 115.438 116.802 -1.364 RESID 144 (S): HA 3.745 3.745 4.070 -0.325 RESID 144 (S): C 172.820 172.820 175.336 -2.516 RESID 144 (S): CA 59.336 59.336 61.254 -1.918 RESID 144 (S): CB 60.839 60.839 62.819 -1.980 RESID 144 (S): H 7.742 7.742 7.704 0.038 RESID 145 (E): N 119.631 119.631 118.666 0.965 RESID 145 (E): HA 4.319 4.319 4.103 0.216 RESID 145 (E): C 171.927 171.927 176.704 -4.777 RESID 145 (E): CA 52.084 52.084 55.740 -3.656 RESID 145 (E): CB 26.774 26.774 29.132 -2.358 RESID 145 (E): H 7.924 7.924 8.109 -0.185 RESID 146 (V): N 118.791 118.791 120.524 -1.733 RESID 146 (V): HA 2.956 2.956 3.479 -0.523 RESID 146 (V): C 174.582 174.582 177.371 -2.789 RESID 146 (V): CA 64.078 64.078 66.662 -2.584 RESID 146 (V): CB 29.140 29.140 31.534 -2.394 RESID 146 (V): H 6.393 6.393 7.078 -0.685 RESID 147 (D): N 119.410 119.410 115.864 3.546 RESID 147 (D): HA 4.070 4.070 4.405 -0.335 RESID 147 (D): C 174.774 174.774 175.836 -1.062 RESID 147 (D): CA 54.322 54.322 55.679 -1.357 RESID 147 (D): CB 37.204 37.204 40.321 -3.117 RESID 147 (D): H 8.393 8.393 8.599 -0.206 RESID 148 (K): N 119.422 119.422 113.384 6.038 RESID 148 (K): HA 3.951 3.951 4.577 -0.626 RESID 148 (K): C 176.410 176.410 177.192 -0.782 RESID 148 (K): CA 55.736 55.736 55.866 -0.130 RESID 148 (K): CB 29.576 29.576 32.877 -3.301 RESID 148 (K): H 7.078 7.078 7.235 -0.157 RESID 149 (W): N 118.168 118.168 121.530 -3.362 RESID 149 (W): HA 4.601 4.601 5.088 -0.487 RESID 149 (W): C 174.199 174.199 176.275 -2.076 RESID 149 (W): CA 53.795 53.795 55.560 -1.765 RESID 149 (W): CB 27.011 27.011 29.501 -2.490 RESID 149 (W): H 7.914 7.914 8.062 -0.148 RESID 150 (S): N 109.636 109.636 112.312 -2.676 RESID 150 (S): HA 4.242 4.242 4.563 -0.321 RESID 150 (S): C 170.173 170.173 174.262 -4.089 RESID 150 (S): CA 56.912 56.912 58.778 -1.866 RESID 150 (S): CB 62.087 62.087 64.506 -2.419 RESID 150 (S): H 7.814 7.814 7.988 -0.174 N HA C CA CB H RESID 3 (A): 1.220 -0.278 -1.302 -2.586 -3.488 0.461 RESID 4 (K): -0.967 -0.301 -1.379 -1.446 -1.190 0.064 RESID 5 (K): 5.816 -0.074 -2.298 -0.763 -3.620 1.529 RESID 6 (T): 12.286 0.497 -2.733 -1.199 -4.253 0.270 RESID 7 (L): 5.355 -0.852 ----- -2.330 -4.641 0.045 RESID 8 (I): 3.481 0.056 ----- -3.094 -4.032 1.090 RESID 9 (L): -0.768 0.494 ----- -3.590 0.624 0.417 RESID 10 (Y): -7.323 0.435 ----- -2.112 -0.984 -0.317 RESID 11 (Y): -2.935 -0.435 ----- -1.806 0.529 -0.801 RESID 14 (S): ----- ----- ----- -5.229 -1.609 ----- RESID 15 (G): 0.807 ----- ----- -1.870 ----- -0.425 RESID 17 (T): ----- -0.461 ----- 4.276 -5.075 ----- RESID 18 (K): ----- -0.983 -3.651 -1.121 -3.410 ----- RESID 19 (K): -4.275 0.097 -0.606 -2.733 -1.315 -1.197 RESID 20 (M): -0.357 0.158 -3.178 -4.595 -5.751 -0.569 RESID 21 (A): 2.883 -0.944 -2.225 -1.085 -3.027 0.246 RESID 22 (E): -2.718 -0.279 -2.140 -2.320 -2.544 0.346 RESID 23 (K): 4.290 -0.201 -1.609 -2.236 -2.561 -0.148 RESID 24 (I): 3.788 -0.586 -3.958 -1.228 -2.922 0.552 RESID 25 (N): -0.690 -0.036 -3.609 -4.469 -0.281 0.398 RESID 26 (S): -2.229 -0.222 -3.084 -2.890 -2.538 -0.641 RESID 27 (E): 1.884 -0.307 -2.316 -1.938 -4.343 -0.282 RESID 28 (I): -2.108 -0.053 -2.104 -2.461 -4.322 -0.046 RESID 29 (K): 3.653 -0.170 -2.568 -1.950 -3.624 -0.024 RESID 30 (D): -1.614 0.043 -3.339 -1.530 -3.369 0.127 RESID 31 (S): 0.543 -0.119 -3.693 -2.822 -2.324 0.268 RESID 32 (E): 0.947 -0.003 -3.230 -3.973 -3.305 -0.371 RESID 33 (L): 5.849 -0.127 -1.970 -2.141 -0.573 0.167 RESID 34 (K): 3.472 -0.084 -4.551 -1.493 -3.266 0.298 RESID 35 (E): 3.644 -1.118 -1.764 -1.626 -3.164 -0.137 RESID 36 (V): 5.945 -0.595 -3.298 0.110 -5.276 0.591 RESID 37 (K): 1.505 0.164 ----- -2.384 -3.281 -1.131 RESID 38 (V): -3.699 0.026 -2.081 -3.449 -1.082 -0.302 RESID 39 (S): 0.718 -0.532 -0.471 -2.053 -3.232 -0.151 RESID 40 (E): 7.684 -0.606 -1.696 0.534 -4.622 0.683 RESID 41 (G): 4.617 ----- ----- -3.610 ----- -0.152 RESID 44 (D): -2.957 ----- ----- ----- 0.198 -0.205 RESID 45 (A): ----- -0.123 ----- 0.016 -3.985 ----- RESID 47 (M): ----- ----- ----- -1.951 -5.511 ----- RESID 48 (Y): -3.391 -0.352 -2.180 -1.359 -2.723 -0.286 RESID 49 (K): -6.852 ----- ----- ----- ----- 0.581 RESID 50 (T): 1.419 ----- ----- ----- -1.839 -0.156 RESID 51 (S): -2.506 -0.865 -2.450 -2.506 -5.566 -0.092 RESID 54 (A): 3.041 -0.312 ----- -1.324 -3.471 0.246 RESID 55 (L): -2.805 -0.508 ----- -0.113 -1.699 -0.365 RESID 58 (I): ----- -0.513 ----- -0.252 -4.010 ----- RESID 59 (Q): -3.628 -0.354 ----- -1.643 -1.686 -0.003 RESID 60 (G): -3.623 ----- ----- -2.150 ----- -1.108 RESID 61 (N): -1.085 -0.101 ----- -1.603 -3.175 0.082 RESID 64 (F): 3.840 -0.435 ----- -2.959 -3.561 1.103 RESID 65 (P): ----- -0.083 -2.680 -2.619 -3.156 ----- RESID 66 (E): 3.272 -0.105 -3.043 -2.939 -3.268 -0.321 RESID 67 (I): 0.262 0.385 -2.974 -2.968 -1.115 0.121 RESID 68 (Q): 0.710 -0.351 -2.422 -1.452 -5.035 0.096 RESID 69 (L): 8.146 -0.313 -2.597 -2.226 -1.440 -0.155 RESID 70 (D): 3.899 -0.390 ----- -1.285 -4.448 -0.114 RESID 71 (N): -1.219 -0.425 -2.900 -1.979 -2.960 -0.015 RESID 72 (I): 0.568 -0.366 -2.800 -3.011 -1.135 -0.086 RESID 73 (D): 3.276 0.017 -2.301 -3.866 -6.128 -0.181 RESID 74 (Y): -1.583 -0.640 -3.575 1.046 -3.709 -0.932 RESID 75 (N): -8.138 0.253 -3.199 -3.539 -3.370 -0.734 RESID 76 (N): 1.972 -0.141 -3.962 -2.784 -2.700 -0.318 RESID 77 (Y): -0.809 -0.130 -2.803 -3.925 -2.934 0.049 RESID 78 (D): 3.209 -0.068 -2.763 -0.508 -3.049 0.576 RESID 79 (L): 4.616 0.310 -3.751 -3.318 -4.427 0.246 RESID 80 (I): 5.631 0.416 -2.634 -3.129 -2.871 0.634 RESID 81 (L): -1.023 -0.336 -2.971 -3.613 -3.509 0.355 RESID 82 (I): 2.042 -0.203 -1.539 -3.127 -4.561 0.705 RESID 83 (G): 10.739 ----- ----- -2.546 ----- 1.638 RESID 84 (S): 2.787 0.397 ----- -4.774 -1.363 -0.044 RESID 85 (P): ----- 0.665 -1.560 -2.731 -1.771 ----- RESID 86 (V): -1.040 -0.031 -1.181 -2.336 -4.035 0.034 RESID 87 (W): 2.691 0.308 -1.749 -6.869 -3.675 0.988 RESID 88 (S): 8.377 -0.650 -2.069 -1.943 -5.811 1.288 RESID 89 (G): -8.162 ----- ----- -3.182 ----- -1.565 RESID 90 (Y): 5.704 -0.812 ----- 0.594 1.130 -0.080 RESID 91 (P): ----- 0.087 -4.783 -4.723 -6.251 ----- RESID 92 (A): -1.202 -1.337 0.217 -1.656 -5.782 -0.642 RESID 93 (T): 2.838 -0.328 ----- 7.869 -4.498 -1.724 RESID 94 (P): ----- -0.464 ----- -1.012 -2.286 ----- RESID 95 (I): -8.219 -0.589 -0.926 -1.594 -3.118 -0.042 RESID 96 (K): 1.750 -1.258 -2.909 0.321 -5.139 -0.828 RESID 97 (T): -4.642 -0.564 -3.187 -3.146 -2.935 -1.392 RESID 98 (L): -0.981 -0.419 -3.586 -2.314 -1.168 -0.141 RESID 99 (L): 3.068 -0.344 -0.549 -1.321 -1.570 0.463 RESID 100 (D): 2.698 -0.341 -2.044 -1.714 -3.910 0.345 RESID 101 (Q): -0.238 -0.204 -3.205 -2.344 -3.829 -0.111 RESID 102 (M): 0.451 -0.765 -4.034 -2.614 -1.078 -0.509 RESID 103 (K): -4.087 -0.189 -3.862 -2.586 -2.387 -1.133 RESID 104 (N): -1.069 -0.120 -1.882 -2.537 -4.053 0.291 RESID 105 (Y): 0.417 0.106 -0.641 -3.720 -3.118 0.391 RESID 106 (R): 2.352 -0.029 ----- -1.988 -2.788 0.724 RESID 107 (G): ----- ----- ----- -2.584 ----- ----- RESID 108 (E): -2.215 -0.283 ----- -1.323 -4.110 -0.856 RESID 109 (V): 3.944 0.537 ----- -3.319 -1.306 0.159 RESID 110 (A): -1.052 -0.364 ----- -2.281 -3.956 0.612 RESID 111 (S): -4.174 -0.075 ----- -4.909 -3.236 -0.487 RESID 112 (F): 3.545 0.874 ----- -5.233 0.335 -0.486 RESID 113 (F): -2.552 0.714 -2.385 -4.679 -2.835 -0.308 RESID 114 (T): -1.134 0.291 -2.979 -4.753 -2.022 -0.385 RESID 115 (S): -3.344 -0.111 -1.562 -2.324 -2.979 0.061 RESID 116 (A): -0.300 -0.702 -2.300 -1.675 -2.981 0.233 RESID 117 (G): -0.896 ----- -3.916 -4.172 ----- 0.007 RESID 118 (T): -1.012 0.101 -1.510 -2.637 -2.169 -0.234 RESID 119 (N): 2.063 -0.249 -1.059 -2.308 -5.829 0.486 RESID 120 (H): ----- -0.568 -2.395 -2.116 -3.459 ----- RESID 121 (K): -1.561 -0.164 -1.782 -1.311 -2.568 -0.429 RESID 122 (A): -0.898 -0.107 -3.928 -2.878 -2.161 -0.232 RESID 123 (Y): -1.351 -0.884 ----- -1.267 -3.106 -0.215 RESID 124 (V): -0.114 -0.443 -2.598 -2.158 -2.007 0.099 RESID 125 (S): -0.940 0.025 -1.535 -2.306 -2.974 0.156 RESID 126 (H): -0.796 0.260 -4.679 -3.533 -3.441 0.297 RESID 127 (F): 0.781 -0.648 -3.060 1.315 -2.568 0.649 RESID 128 (N): -2.476 0.028 -2.312 -2.292 -2.094 0.235 RESID 129 (E): 1.126 -0.078 -1.520 -2.102 -2.305 -0.228 RESID 130 (W): 1.385 -0.052 -3.078 -2.147 -1.880 0.419 RESID 131 (A): 0.435 -0.234 -3.721 -2.908 -2.981 0.787 RESID 132 (D): -0.978 0.007 -3.150 -1.667 -1.571 -1.017 RESID 133 (G): 3.152 ----- -1.654 -2.297 ----- 0.199 RESID 134 (L): -0.456 -0.145 -1.347 -2.158 -4.038 0.675 RESID 135 (N): -1.543 -0.118 -3.707 -3.670 -4.611 -0.286 RESID 136 (V): -0.671 -0.096 -0.514 -3.275 -3.013 -0.351 RESID 137 (I): -4.580 -0.348 -0.832 -0.980 -2.766 0.305 RESID 138 (G): -0.395 ----- ----- -1.716 ----- -0.886 RESID 139 (V): -5.357 0.614 -2.171 -3.259 -0.508 -0.607 RESID 140 (A): -1.829 -0.365 -3.858 -1.584 -1.130 0.883 RESID 141 (R): 0.751 -1.927 -2.541 -2.431 -4.168 -0.470 RESID 142 (D): 4.706 -0.491 -6.909 -2.779 -3.663 0.651 RESID 143 (D): -0.997 -0.270 -1.659 -4.816 -4.072 -0.449 RESID 144 (S): -1.364 -0.325 -2.516 -1.918 -1.980 0.038 RESID 145 (E): 0.965 0.216 -4.777 -3.656 -2.358 -0.185 RESID 146 (V): -1.733 -0.523 -2.789 -2.584 -2.394 -0.685 RESID 147 (D): 3.546 -0.335 -1.062 -1.357 -3.117 -0.206 RESID 148 (K): 6.038 -0.626 -0.782 -0.130 -3.301 -0.157 RESID 149 (W): -3.362 -0.487 -2.076 -1.765 -2.490 -0.148 RESID 150 (S): -2.676 -0.321 -4.089 -1.866 -2.419 -0.174 DATA CS_STAT_INFO N RMS: 3.663 ppm Count: 124 Average Difference: -0.427 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.478 ppm Count: 123 Average Difference: 0.227 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 2.791 ppm Count: 98 Average Difference: 2.542 +/- 1.157 ppm DATA CS_STAT_INFO CA RMS: 2.773 ppm Count: 134 Average Difference: 2.216 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 3.302 ppm Count: 127 Average Difference: 2.965 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 124 Average Difference: 0.032 +/- 0.586 ppm