For BMRB entry 17902: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 110.397 -0.482 RESID 2 (G): C 174.091 174.091 172.048 2.043 RESID 2 (G): CA 45.028 45.028 45.251 -0.223 RESID 2 (G): H 8.434 8.434 8.812 -0.378 RESID 3 (H): N 117.650 117.650 115.445 2.205 RESID 3 (H): CA 55.369 55.369 55.498 -0.129 RESID 3 (H): CB 28.871 28.871 31.950 -3.079 RESID 3 (H): H 8.324 8.324 8.085 0.239 RESID 4 (H): N 119.132 119.132 118.287 0.845 RESID 4 (H): HA 4.644 4.644 4.699 -0.055 RESID 4 (H): CA 55.337 55.337 55.882 -0.545 RESID 4 (H): CB 29.115 29.115 33.179 -4.064 RESID 4 (H): H 8.502 8.502 8.772 -0.270 RESID 6 (H): CB 29.308 29.308 31.984 -2.676 RESID 10 (H): C 174.264 174.264 176.951 -2.687 RESID 10 (H): CA 55.507 55.507 56.652 -1.145 RESID 10 (H): CB 29.374 29.374 31.374 -2.000 RESID 11 (S): N 118.350 118.350 115.037 3.313 RESID 11 (S): HA 4.407 4.407 4.410 -0.003 RESID 11 (S): C 174.835 174.835 175.436 -0.601 RESID 11 (S): CA 58.711 58.711 59.980 -1.269 RESID 11 (S): CB 63.792 63.792 62.812 0.980 RESID 11 (S): H 8.453 8.453 8.671 -0.218 RESID 12 (G): N 111.081 111.081 107.911 3.170 RESID 12 (G): C 173.879 173.879 173.552 0.327 RESID 12 (G): CA 45.406 45.406 45.289 0.117 RESID 12 (G): H 8.459 8.459 8.043 0.416 RESID 13 (D): N 120.072 120.072 120.210 -0.138 RESID 13 (D): HA 4.652 4.652 4.796 -0.144 RESID 13 (D): C 175.977 175.977 175.224 0.753 RESID 13 (D): CA 54.177 54.177 54.605 -0.428 RESID 13 (D): CB 41.122 41.122 42.799 -1.677 RESID 13 (D): H 8.159 8.159 7.916 0.243 RESID 14 (S): N 116.998 116.998 114.545 2.453 RESID 14 (S): HA 4.747 4.747 4.700 0.047 RESID 14 (S): CA 56.503 56.503 55.705 0.798 RESID 14 (S): CB 63.472 63.472 64.211 -0.739 RESID 14 (S): H 8.224 8.224 7.403 0.821 RESID 15 (P): HA 4.427 4.427 4.505 -0.078 RESID 15 (P): C 176.373 176.373 176.021 0.352 RESID 15 (P): CA 63.239 63.239 63.190 0.049 RESID 15 (P): CB 32.142 32.142 32.305 -0.163 RESID 16 (A): N 124.265 124.265 121.393 2.872 RESID 16 (A): HA 4.343 4.343 4.523 -0.180 RESID 16 (A): C 177.516 177.516 176.541 0.975 RESID 16 (A): CA 52.409 52.409 51.909 0.500 RESID 16 (A): CB 19.302 19.302 19.560 -0.258 RESID 16 (A): H 8.302 8.302 8.326 -0.024 RESID 17 (V): N 119.472 119.472 115.515 3.957 RESID 17 (V): HA 4.232 4.232 4.589 -0.357 RESID 17 (V): C 176.267 176.267 174.354 1.913 RESID 17 (V): CA 62.242 62.242 60.859 1.383 RESID 17 (V): CB 32.976 32.976 34.283 -1.307 RESID 17 (V): H 8.045 8.045 7.768 0.277 RESID 18 (T): N 117.998 117.998 115.957 2.041 RESID 18 (T): HA 4.454 4.454 4.658 -0.204 RESID 18 (T): C 174.187 174.187 174.341 -0.154 RESID 18 (T): CA 61.550 61.550 61.077 0.473 RESID 18 (T): CB 70.159 70.159 70.009 0.150 RESID 18 (T): H 8.266 8.266 7.923 0.343 RESID 19 (L): N 125.153 125.153 126.038 -0.885 RESID 19 (L): HA 4.261 4.261 4.281 -0.020 RESID 19 (L): C 175.616 175.616 176.272 -0.656 RESID 19 (L): CA 55.426 55.426 55.124 0.302 RESID 19 (L): CB 43.375 43.375 42.053 1.322 RESID 19 (L): H 8.060 8.060 8.669 -0.609 RESID 20 (S): N 114.457 114.457 117.234 -2.777 RESID 20 (S): HA 4.928 4.928 4.888 0.040 RESID 20 (S): C 174.117 174.117 173.667 0.450 RESID 20 (S): CA 56.526 56.526 57.197 -0.670 RESID 20 (S): CB 65.679 65.679 64.639 1.040 RESID 20 (S): H 7.266 7.266 7.849 -0.583 RESID 21 (A): N 125.397 125.397 124.866 0.531 RESID 21 (A): HA 4.684 4.684 4.984 -0.300 RESID 21 (A): C 177.941 177.941 177.145 0.796 RESID 21 (A): CA 53.763 53.763 52.427 1.336 RESID 21 (A): CB 19.209 19.209 18.511 0.698 RESID 21 (A): H 8.984 8.984 8.639 0.345 RESID 22 (G): N 109.452 109.452 111.794 -2.342 RESID 22 (G): C 170.335 170.335 171.618 -1.283 RESID 22 (G): CA 45.362 45.362 45.256 0.106 RESID 22 (G): H 8.405 8.405 8.747 -0.342 RESID 23 (N): N 119.618 119.618 118.067 1.551 RESID 23 (N): HA 5.847 5.847 5.639 0.208 RESID 23 (N): C 175.150 175.150 174.489 0.661 RESID 23 (N): CA 51.790 51.790 52.943 -1.153 RESID 23 (N): CB 38.741 38.741 39.894 -1.153 RESID 23 (N): H 8.086 8.086 8.399 -0.313 RESID 24 (Y): N 120.830 120.830 119.692 1.138 RESID 24 (Y): HA 5.226 5.226 5.357 -0.131 RESID 24 (Y): C 175.585 175.585 174.410 1.175 RESID 24 (Y): CA 58.125 58.125 57.067 1.058 RESID 24 (Y): CB 43.818 43.818 43.735 0.083 RESID 24 (Y): H 9.915 9.915 9.137 0.778 RESID 25 (I): N 116.462 116.462 114.035 2.427 RESID 25 (I): HA 5.042 5.042 4.904 0.138 RESID 25 (I): C 175.136 175.136 174.081 1.055 RESID 25 (I): CA 60.603 60.603 59.959 0.644 RESID 25 (I): CB 41.194 41.194 41.300 -0.106 RESID 25 (I): H 9.211 9.211 9.118 0.093 RESID 26 (I): N 124.301 124.301 122.851 1.450 RESID 26 (I): HA 4.964 4.964 5.169 -0.205 RESID 26 (I): C 174.761 174.761 174.701 0.060 RESID 26 (I): CA 60.592 60.592 60.446 0.146 RESID 26 (I): CB 41.053 41.053 40.522 0.531 RESID 26 (I): H 9.545 9.545 8.958 0.587 RESID 27 (Y): N 121.435 121.435 123.683 -2.248 RESID 27 (Y): HA 6.177 6.177 5.541 0.636 RESID 27 (Y): C 173.904 173.904 173.684 0.220 RESID 27 (Y): CA 54.623 54.623 54.970 -0.347 RESID 27 (Y): CB 41.781 41.781 40.652 1.129 RESID 27 (Y): H 9.380 9.380 9.112 0.268 RESID 28 (N): N 122.035 122.035 119.832 2.203 RESID 28 (N): HA 3.764 3.764 4.412 -0.648 RESID 28 (N): C 174.302 174.302 176.418 -2.116 RESID 28 (N): CA 55.126 55.126 54.406 0.720 RESID 28 (N): CB 41.406 41.406 38.850 2.556 RESID 28 (N): H 8.473 8.473 8.868 -0.395 RESID 29 (R): N 121.102 121.102 125.640 -4.538 RESID 29 (R): HA 3.844 3.844 4.159 -0.315 RESID 29 (R): C 173.572 173.572 176.479 -2.907 RESID 29 (R): CA 59.310 59.310 58.422 0.888 RESID 29 (R): CB 30.412 30.412 30.114 0.298 RESID 29 (R): H 7.757 7.757 8.158 -0.401 RESID 30 (V): N 118.325 118.325 112.667 5.658 RESID 30 (V): HA 3.929 3.929 4.310 -0.381 RESID 30 (V): C 176.163 176.163 175.770 0.393 RESID 30 (V): CA 62.580 62.580 61.421 1.159 RESID 30 (V): CB 30.309 30.309 31.273 -0.965 RESID 30 (V): H 8.960 8.960 7.637 1.323 RESID 31 (L): N 125.358 125.358 118.357 7.001 RESID 31 (L): HA 4.467 4.467 4.004 0.463 RESID 31 (L): C 179.102 179.102 175.904 3.198 RESID 31 (L): CA 54.037 54.037 56.633 -2.596 RESID 31 (L): CB 45.624 45.624 40.736 4.888 RESID 31 (L): H 8.840 8.840 7.718 1.122 RESID 32 (S): N 116.871 116.871 112.631 4.240 RESID 32 (S): HA 5.351 5.351 5.004 0.347 RESID 32 (S): CA 57.278 57.278 56.204 1.074 RESID 32 (S): CB 62.111 62.111 64.755 -2.644 RESID 32 (S): H 9.279 9.279 7.945 1.334 RESID 33 (P): HA 3.854 3.854 4.353 -0.499 RESID 33 (P): C 175.113 175.113 177.097 -1.984 RESID 33 (P): CA 65.280 65.280 64.838 0.442 RESID 33 (P): CB 28.497 28.497 31.546 -3.049 RESID 34 (R): N 110.154 110.154 117.048 -6.894 RESID 34 (R): HA 4.466 4.466 4.291 0.175 RESID 34 (R): C 176.792 176.792 177.574 -0.782 RESID 34 (R): CA 54.474 54.474 55.566 -1.092 RESID 34 (R): CB 30.594 30.594 29.727 0.867 RESID 34 (R): H 7.229 7.229 7.658 -0.429 RESID 35 (G): N 110.075 110.075 107.980 2.095 RESID 35 (G): C 173.280 173.280 173.826 -0.546 RESID 35 (G): CA 46.991 46.991 45.286 1.705 RESID 35 (G): H 8.564 8.564 7.998 0.566 RESID 36 (E): N 116.756 116.756 118.900 -2.144 RESID 36 (E): HA 4.340 4.340 4.611 -0.271 RESID 36 (E): C 176.837 176.837 175.097 1.740 RESID 36 (E): CA 54.943 54.943 54.432 0.511 RESID 36 (E): CB 30.163 30.163 32.442 -2.279 RESID 36 (E): H 7.744 7.744 7.602 0.142 RESID 37 (K): N 123.737 123.737 121.691 2.046 RESID 37 (K): HA 4.401 4.401 4.073 0.328 RESID 37 (K): C 176.061 176.061 175.076 0.985 RESID 37 (K): CA 56.873 56.873 57.792 -0.919 RESID 37 (K): CB 33.647 33.647 32.906 0.741 RESID 37 (K): H 8.646 8.646 8.616 0.030 RESID 38 (L): N 126.529 126.529 124.137 2.392 RESID 38 (L): HA 4.226 4.226 4.999 -0.773 RESID 38 (L): C 174.352 174.352 174.632 -0.280 RESID 38 (L): CA 53.322 53.322 53.931 -0.609 RESID 38 (L): CB 41.666 41.666 43.824 -2.158 RESID 38 (L): H 10.448 10.448 8.735 1.713 RESID 39 (A): N 126.895 126.895 128.110 -1.215 RESID 39 (A): HA 5.227 5.227 5.549 -0.322 RESID 39 (A): C 178.749 178.749 176.370 2.379 RESID 39 (A): CA 50.226 50.226 49.074 1.152 RESID 39 (A): CB 21.509 21.509 22.466 -0.957 RESID 39 (A): H 8.758 8.758 9.269 -0.511 RESID 40 (L): N 126.597 126.597 122.268 4.329 RESID 40 (L): HA 4.337 4.337 4.666 -0.329 RESID 40 (L): C 178.329 178.329 177.549 0.780 RESID 40 (L): CA 56.886 56.886 55.828 1.058 RESID 40 (L): CB 43.309 43.309 41.663 1.646 RESID 40 (L): H 9.642 9.642 8.520 1.122 RESID 41 (T): N 126.452 126.452 119.689 6.763 RESID 41 (T): HA 4.914 4.914 5.337 -0.423 RESID 41 (T): C 172.464 172.464 173.573 -1.109 RESID 41 (T): CA 63.267 63.267 61.655 1.612 RESID 41 (T): CB 71.866 71.866 72.094 -0.228 RESID 41 (T): H 9.790 9.790 9.059 0.731 RESID 42 (Y): N 130.518 130.518 127.809 2.709 RESID 42 (Y): HA 5.083 5.083 4.487 0.596 RESID 42 (Y): CA 53.910 53.910 58.172 -4.262 RESID 42 (Y): CB 39.107 39.107 39.413 -0.306 RESID 42 (Y): H 9.413 9.413 8.925 0.488 RESID 43 (P): HA 4.461 4.461 4.393 0.068 RESID 43 (P): CA 63.438 63.438 62.988 0.450 RESID 43 (P): CB 32.675 32.675 32.693 -0.018 RESID 44 (G): C 171.689 171.689 173.581 -1.892 RESID 44 (G): CA 45.669 45.669 44.640 1.029 RESID 45 (R): N 113.951 113.951 117.392 -3.441 RESID 45 (R): HA 4.557 4.557 4.617 -0.060 RESID 45 (R): C 175.167 175.167 174.243 0.924 RESID 45 (R): CA 54.144 54.144 54.567 -0.423 RESID 45 (R): CB 33.350 33.350 31.472 1.878 RESID 45 (R): H 6.426 6.426 7.254 -0.828 RESID 46 (Q): N 119.093 119.093 119.573 -0.480 RESID 46 (Q): HA 4.423 4.423 4.324 0.099 RESID 46 (Q): C 177.310 177.310 176.748 0.562 RESID 46 (Q): CA 56.636 56.636 55.729 0.907 RESID 46 (Q): CB 30.478 30.478 29.392 1.086 RESID 46 (Q): H 8.684 8.684 8.367 0.317 RESID 47 (R): N 113.762 113.762 116.428 -2.666 RESID 47 (R): HA 3.511 3.511 3.928 -0.417 RESID 47 (R): C 174.095 174.095 175.364 -1.269 RESID 47 (R): CA 58.815 58.815 56.976 1.839 RESID 47 (R): CB 27.785 27.785 27.785 -0.000 RESID 47 (R): H 9.748 9.748 8.790 0.958 RESID 48 (T): N 114.684 114.684 110.084 4.600 RESID 48 (T): HA 4.906 4.906 4.827 0.079 RESID 48 (T): CA 60.152 60.152 58.605 1.547 RESID 48 (T): CB 72.019 72.019 69.963 2.056 RESID 48 (T): H 8.141 8.141 7.670 0.471 RESID 49 (P): HA 4.342 4.342 4.564 -0.222 RESID 49 (P): C 175.445 175.445 177.178 -1.733 RESID 49 (P): CA 64.097 64.097 62.492 1.605 RESID 49 (P): CB 32.827 32.827 31.941 0.886 RESID 50 (V): N 123.235 123.235 122.304 0.931 RESID 50 (V): HA 3.916 3.916 3.867 0.049 RESID 50 (V): C 174.498 174.498 176.228 -1.730 RESID 50 (V): CA 64.022 64.022 63.707 0.315 RESID 50 (V): CB 32.277 32.277 31.501 0.776 RESID 50 (V): H 8.185 8.185 8.303 -0.118 RESID 51 (T): N 113.767 113.767 120.897 -7.130 RESID 51 (T): HA 5.340 5.340 5.046 0.294 RESID 51 (T): C 174.791 174.791 172.781 2.010 RESID 51 (T): CA 59.203 59.203 61.035 -1.832 RESID 51 (T): CB 72.699 72.699 72.036 0.663 RESID 51 (T): H 7.049 7.049 8.181 -1.132 RESID 52 (V): N 107.297 107.297 121.891 -14.594 RESID 52 (V): HA 5.502 5.502 5.000 0.502 RESID 52 (V): C 175.630 175.630 173.739 1.891 RESID 52 (V): CA 58.533 58.533 59.680 -1.147 RESID 52 (V): CB 34.843 34.843 34.904 -0.061 RESID 52 (V): H 8.051 8.051 8.193 -0.142 RESID 53 (S): N 114.419 114.419 122.174 -7.755 RESID 53 (S): CB 64.703 64.703 65.504 -0.801 RESID 53 (S): H 8.648 8.648 9.160 -0.512 RESID 54 (P): HA 4.757 4.757 4.856 -0.099 RESID 54 (P): C 177.708 177.708 176.025 1.683 RESID 54 (P): CA 63.398 63.398 63.154 0.244 RESID 54 (P): CB 31.916 31.916 32.372 -0.456 RESID 55 (L): N 128.615 128.615 120.707 7.908 RESID 55 (L): HA 4.486 4.486 4.545 -0.059 RESID 55 (L): C 178.618 178.618 175.589 3.029 RESID 55 (L): CA 56.290 56.290 54.194 2.096 RESID 55 (L): CB 43.540 43.540 44.324 -0.784 RESID 55 (L): H 8.680 8.680 8.208 0.472 RESID 56 (D): N 126.056 126.056 125.153 0.903 RESID 56 (D): HA 4.725 4.725 4.822 -0.097 RESID 56 (D): C 177.449 177.449 176.671 0.778 RESID 56 (D): CA 53.278 53.278 53.885 -0.607 RESID 56 (D): CB 41.006 41.006 43.277 -2.271 RESID 56 (D): H 9.686 9.686 9.305 0.381 RESID 57 (G): N 109.161 109.161 108.338 0.823 RESID 57 (G): C 174.411 174.411 174.946 -0.535 RESID 57 (G): CA 46.036 46.036 45.181 0.855 RESID 57 (G): H 8.138 8.138 8.158 -0.020 RESID 58 (S): N 116.057 116.057 116.383 -0.326 RESID 58 (S): HA 4.311 4.311 4.536 -0.225 RESID 58 (S): C 177.216 177.216 175.830 1.386 RESID 58 (S): CA 58.466 58.466 57.673 0.793 RESID 58 (S): CB 64.620 64.620 64.032 0.588 RESID 58 (S): H 8.162 8.162 8.316 -0.154 RESID 59 (S): N 119.805 119.805 117.794 2.011 RESID 59 (S): HA 4.041 4.041 4.072 -0.031 RESID 59 (S): C 176.656 176.656 175.479 1.177 RESID 59 (S): CA 61.602 61.602 60.693 0.909 RESID 59 (S): CB 62.661 62.661 62.986 -0.325 RESID 59 (S): H 9.019 9.019 8.886 0.133 RESID 60 (E): N 118.614 118.614 118.839 -0.225 RESID 60 (E): HA 4.241 4.241 4.114 0.127 RESID 60 (E): C 177.218 177.218 177.295 -0.077 RESID 60 (E): CA 59.511 59.511 56.961 2.550 RESID 60 (E): CB 27.719 27.719 29.549 -1.830 RESID 60 (E): H 8.519 8.519 8.495 0.024 RESID 61 (Q): N 118.739 118.739 117.880 0.859 RESID 61 (Q): HA 5.161 5.161 4.986 0.175 RESID 61 (Q): C 173.161 173.161 175.685 -2.524 RESID 61 (Q): CA 54.258 54.258 55.511 -1.253 RESID 61 (Q): CB 27.939 27.939 31.009 -3.070 RESID 61 (Q): H 7.666 7.666 7.946 -0.280 RESID 62 (A): N 122.479 122.479 122.567 -0.088 RESID 62 (A): HA 5.068 5.068 4.710 0.358 RESID 62 (A): C 176.567 176.567 175.162 1.405 RESID 62 (A): CA 51.141 51.141 51.118 0.023 RESID 62 (A): CB 20.693 20.693 21.289 -0.596 RESID 62 (A): H 7.228 7.228 7.329 -0.101 RESID 63 (W): N 124.886 124.886 119.053 5.833 RESID 63 (W): HA 4.960 4.960 5.543 -0.583 RESID 63 (W): C 174.271 174.271 175.524 -1.253 RESID 63 (W): CA 55.876 55.876 56.172 -0.296 RESID 63 (W): CB 32.019 32.019 33.821 -1.802 RESID 63 (W): H 9.568 9.568 9.102 0.466 RESID 64 (I): N 122.573 122.573 114.876 7.697 RESID 64 (I): HA 4.716 4.716 5.361 -0.645 RESID 64 (I): C 177.143 177.143 174.253 2.890 RESID 64 (I): CA 61.031 61.031 59.505 1.526 RESID 64 (I): CB 40.329 40.329 42.019 -1.690 RESID 64 (I): H 10.260 10.260 9.278 0.982 RESID 65 (L): N 132.354 132.354 122.737 9.617 RESID 65 (L): HA 5.500 5.500 5.346 0.154 RESID 65 (L): C 177.014 177.014 175.962 1.052 RESID 65 (L): CA 54.239 54.239 53.554 0.684 RESID 65 (L): CB 42.436 42.436 44.943 -2.507 RESID 65 (L): H 9.424 9.424 9.149 0.275 RESID 66 (R): N 120.491 120.491 122.412 -1.921 RESID 66 (R): HA 4.870 4.870 4.875 -0.005 RESID 66 (R): C 175.205 175.205 174.887 0.318 RESID 66 (R): CA 54.930 54.930 53.754 1.176 RESID 66 (R): CB 32.930 32.930 33.724 -0.794 RESID 66 (R): H 8.395 8.395 9.069 -0.674 RESID 67 (S): N 119.783 119.783 116.773 3.010 RESID 67 (S): HA 3.068 3.068 3.664 -0.596 RESID 67 (S): C 174.554 174.554 173.414 1.140 RESID 67 (S): CA 58.564 58.564 59.434 -0.869 RESID 67 (S): CB 62.516 62.516 63.647 -1.131 RESID 67 (S): H 8.571 8.571 8.767 -0.196 RESID 68 (Y): N 130.761 130.761 126.501 4.260 RESID 68 (Y): HA 4.442 4.442 4.618 -0.176 RESID 68 (Y): C 174.497 174.497 174.307 0.190 RESID 68 (Y): CA 59.703 59.703 59.145 0.558 RESID 68 (Y): CB 39.136 39.136 41.443 -2.307 RESID 68 (Y): H 8.524 8.524 8.090 0.434 RESID 69 (D): N 116.748 116.748 117.433 -0.685 RESID 69 (D): HA 4.585 4.585 4.765 -0.180 RESID 69 (D): C 176.343 176.343 174.701 1.642 RESID 69 (D): CA 52.870 52.870 53.129 -0.259 RESID 69 (D): CB 41.874 41.874 43.346 -1.472 RESID 69 (D): H 6.988 6.988 7.764 -0.776 RESID 70 (S): N 123.125 123.125 114.388 8.737 RESID 70 (S): HA 4.256 4.256 4.600 -0.344 RESID 70 (S): C 177.052 177.052 175.140 1.912 RESID 70 (S): CA 60.839 60.839 58.523 2.317 RESID 70 (S): CB 62.553 62.553 65.115 -2.562 RESID 70 (S): H 8.754 8.754 8.230 0.524 RESID 71 (N): N 119.889 119.889 121.195 -1.306 RESID 71 (N): HA 4.536 4.536 4.707 -0.171 RESID 71 (N): C 176.267 176.267 176.342 -0.075 RESID 71 (N): CA 55.799 55.799 55.457 0.342 RESID 71 (N): CB 38.577 38.577 38.877 -0.300 RESID 71 (N): H 8.314 8.314 8.732 -0.418 RESID 72 (S): N 112.068 112.068 113.052 -0.984 RESID 72 (S): HA 4.540 4.540 4.571 -0.031 RESID 72 (S): C 173.732 173.732 173.036 0.696 RESID 72 (S): CA 57.751 57.751 57.779 -0.028 RESID 72 (S): CB 63.985 63.985 64.184 -0.199 RESID 72 (S): H 7.520 7.520 7.706 -0.186 RESID 73 (N): N 117.412 117.412 118.488 -1.076 RESID 73 (N): HA 4.476 4.476 4.449 0.027 RESID 73 (N): C 173.430 173.430 173.818 -0.388 RESID 73 (N): CA 54.537 54.537 54.162 0.375 RESID 73 (N): CB 37.089 37.089 37.533 -0.444 RESID 73 (N): H 7.881 7.881 8.359 -0.478 RESID 74 (T): N 103.610 103.610 108.002 -4.392 RESID 74 (T): HA 5.507 5.507 5.463 0.044 RESID 74 (T): C 177.237 177.237 173.887 3.350 RESID 74 (T): CA 59.633 59.633 60.984 -1.351 RESID 74 (T): CB 72.103 72.103 70.651 1.452 RESID 74 (T): H 7.727 7.727 7.351 0.376 RESID 75 (W): N 124.666 124.666 122.756 1.910 RESID 75 (W): HA 5.170 5.170 5.475 -0.305 RESID 75 (W): C 176.062 176.062 175.352 0.710 RESID 75 (W): CA 57.663 57.663 56.634 1.029 RESID 75 (W): CB 33.213 33.213 34.087 -0.873 RESID 75 (W): H 9.409 9.409 9.425 -0.016 RESID 76 (T): N 110.767 110.767 110.795 -0.028 RESID 76 (T): HA 5.092 5.092 5.001 0.091 RESID 76 (T): C 174.551 174.551 173.287 1.264 RESID 76 (T): CA 60.584 60.584 60.515 0.069 RESID 76 (T): CB 71.472 71.472 71.636 -0.164 RESID 76 (T): H 9.430 9.430 9.460 -0.030 RESID 77 (I): N 121.419 121.419 122.631 -1.212 RESID 77 (I): HA 5.065 5.065 5.281 -0.216 RESID 77 (I): C 176.155 176.155 174.737 1.418 RESID 77 (I): CA 61.926 61.926 60.408 1.518 RESID 77 (I): CB 40.811 40.811 41.632 -0.821 RESID 77 (I): H 9.196 9.196 9.014 0.182 RESID 78 (S): N 121.963 121.963 120.787 1.176 RESID 78 (S): HA 5.584 5.584 5.240 0.344 RESID 78 (S): CA 55.733 55.733 55.706 0.027 RESID 78 (S): CB 65.891 65.891 65.829 0.062 RESID 78 (S): H 9.133 9.133 8.458 0.675 RESID 79 (P): HA 3.814 3.814 4.115 -0.301 RESID 79 (P): C 178.105 178.105 177.861 0.244 RESID 79 (P): CA 62.746 62.746 61.978 0.768 RESID 79 (P): CB 30.216 30.216 31.573 -1.357 RESID 80 (V): N 121.939 121.939 119.576 2.363 RESID 80 (V): HA 3.559 3.559 3.762 -0.203 RESID 80 (V): C 177.678 177.678 176.773 0.905 RESID 80 (V): CA 66.091 66.091 64.781 1.310 RESID 80 (V): CB 31.550 31.550 31.106 0.444 RESID 80 (V): H 7.345 7.345 8.149 -0.804 RESID 81 (G): N 104.563 104.563 106.961 -2.398 RESID 81 (G): C 174.942 174.942 174.791 0.151 RESID 81 (G): CA 45.103 45.103 45.164 -0.062 RESID 81 (G): H 8.945 8.945 7.565 1.380 RESID 82 (S): N 111.874 111.874 116.140 -4.266 RESID 82 (S): HA 4.619 4.619 4.847 -0.228 RESID 82 (S): CA 55.607 55.607 55.733 -0.126 RESID 82 (S): CB 62.293 62.293 63.680 -1.387 RESID 82 (S): H 6.959 6.959 7.220 -0.261 RESID 83 (P): HA 4.329 4.329 4.585 -0.256 RESID 83 (P): C 176.569 176.569 176.871 -0.302 RESID 83 (P): CA 65.265 65.265 64.099 1.166 RESID 83 (P): CB 32.753 32.753 31.746 1.007 RESID 84 (N): N 116.421 116.421 115.788 0.633 RESID 84 (N): HA 4.982 4.982 4.551 0.431 RESID 84 (N): C 175.953 175.953 175.336 0.617 RESID 84 (N): CA 52.887 52.887 54.195 -1.308 RESID 84 (N): CB 38.821 38.821 38.192 0.629 RESID 84 (N): H 8.489 8.489 8.626 -0.137 RESID 85 (S): N 114.678 114.678 113.313 1.365 RESID 85 (S): HA 4.613 4.613 4.863 -0.250 RESID 85 (S): C 172.917 172.917 172.007 0.910 RESID 85 (S): CA 59.267 59.267 57.810 1.457 RESID 85 (S): CB 64.480 64.480 66.359 -1.878 RESID 85 (S): H 7.982 7.982 7.706 0.276 RESID 86 (Q): N 118.988 118.988 117.513 1.475 RESID 86 (Q): HA 5.451 5.451 5.206 0.245 RESID 86 (Q): C 179.177 179.177 174.693 4.484 RESID 86 (Q): CA 54.365 54.365 54.114 0.251 RESID 86 (Q): CB 34.650 34.650 32.736 1.914 RESID 86 (Q): H 9.414 9.414 9.071 0.343 RESID 87 (I): N 119.732 119.732 121.434 -1.702 RESID 87 (I): HA 4.634 4.634 4.842 -0.208 RESID 87 (I): C 176.507 176.507 177.235 -0.728 RESID 87 (I): CA 63.494 63.494 62.428 1.066 RESID 87 (I): CB 38.268 38.268 37.857 0.411 RESID 87 (I): H 8.863 8.863 8.957 -0.094 RESID 88 (G): N 118.300 118.300 115.374 2.926 RESID 88 (G): C 170.546 170.546 172.027 -1.481 RESID 88 (G): CA 43.391 43.391 44.468 -1.077 RESID 88 (G): H 9.739 9.739 9.209 0.530 RESID 89 (W): N 126.107 126.107 122.326 3.781 RESID 89 (W): HA 4.512 4.512 5.277 -0.765 RESID 89 (W): C 176.074 176.074 176.216 -0.142 RESID 89 (W): CA 56.162 56.162 54.312 1.851 RESID 89 (W): CB 30.349 30.349 30.866 -0.517 RESID 89 (W): H 9.872 9.872 8.169 1.703 RESID 90 (G): N 115.792 115.792 113.592 2.200 RESID 90 (G): C 174.246 174.246 174.023 0.223 RESID 90 (G): CA 45.360 45.360 44.824 0.536 RESID 90 (G): H 8.953 8.953 8.474 0.479 RESID 91 (A): N 123.941 123.941 119.448 4.493 RESID 91 (A): HA 4.231 4.231 3.305 0.926 RESID 91 (A): C 178.553 178.553 177.106 1.447 RESID 91 (A): CA 53.493 53.493 53.055 0.438 RESID 91 (A): CB 18.327 18.327 16.820 1.507 RESID 91 (A): H 8.361 8.361 7.737 0.624 RESID 92 (G): N 109.115 109.115 105.906 3.209 RESID 92 (G): C 174.443 174.443 174.134 0.309 RESID 92 (G): CA 45.222 45.222 44.129 1.093 RESID 92 (G): H 8.814 8.814 8.360 0.454 RESID 93 (N): N 114.247 114.247 115.422 -1.175 RESID 93 (N): HA 4.417 4.417 4.897 -0.480 RESID 93 (N): C 172.621 172.621 173.394 -0.773 RESID 93 (N): CA 55.183 55.183 54.149 1.034 RESID 93 (N): CB 36.270 36.270 37.909 -1.639 RESID 93 (N): H 8.623 8.623 8.843 -0.220 RESID 94 (V): N 112.572 112.572 112.335 0.237 RESID 94 (V): HA 5.100 5.100 4.562 0.538 RESID 94 (V): CA 56.702 56.702 58.192 -1.490 RESID 94 (V): CB 34.101 34.101 34.291 -0.190 RESID 94 (V): H 6.953 6.953 7.628 -0.675 RESID 95 (P): HA 4.885 4.885 5.025 -0.140 RESID 95 (P): C 176.117 176.117 176.406 -0.289 RESID 95 (P): CA 61.249 61.249 61.906 -0.657 RESID 95 (P): CB 30.763 30.763 31.987 -1.224 RESID 96 (V): N 113.170 113.170 114.359 -1.189 RESID 96 (V): HA 4.724 4.724 5.058 -0.334 RESID 96 (V): C 173.693 173.693 174.407 -0.714 RESID 96 (V): CA 58.947 58.947 58.755 0.191 RESID 96 (V): CB 37.392 37.392 36.012 1.380 RESID 96 (V): H 8.228 8.228 8.857 -0.629 RESID 97 (V): N 122.149 122.149 119.515 2.634 RESID 97 (V): HA 4.662 4.662 5.024 -0.362 RESID 97 (V): C 174.817 174.817 174.282 0.535 RESID 97 (V): CA 63.524 63.524 61.712 1.812 RESID 97 (V): CB 31.364 31.364 33.348 -1.984 RESID 97 (V): H 8.900 8.900 8.017 0.883 RESID 98 (L): N 129.879 129.879 128.193 1.686 RESID 98 (L): HA 5.052 5.052 5.087 -0.035 RESID 98 (L): CA 52.739 52.739 51.736 1.003 RESID 98 (L): CB 46.171 46.171 46.859 -0.688 RESID 98 (L): H 9.327 9.327 9.247 0.080 RESID 99 (P): HA 4.774 4.774 4.686 0.088 RESID 99 (P): CA 61.511 61.511 62.220 -0.709 RESID 99 (P): CB 30.469 30.469 30.980 -0.511 RESID 100 (P): HA 3.943 3.943 4.596 -0.653 RESID 100 (P): C 177.238 177.238 175.691 1.547 RESID 100 (P): CA 63.927 63.927 63.010 0.917 RESID 100 (P): CB 32.376 32.376 32.367 0.009 RESID 101 (N): N 118.409 118.409 120.292 -1.883 RESID 101 (N): HA 4.476 4.476 4.627 -0.151 RESID 101 (N): C 170.708 170.708 174.428 -3.720 RESID 101 (N): CA 53.024 53.024 53.653 -0.629 RESID 101 (N): CB 37.551 37.551 39.629 -2.078 RESID 101 (N): H 6.971 6.971 8.626 -1.655 RESID 102 (N): N 112.776 112.776 116.639 -3.863 RESID 102 (N): HA 3.787 3.787 4.646 -0.859 RESID 102 (N): C 173.806 173.806 173.666 0.140 RESID 102 (N): CA 54.087 54.087 52.771 1.316 RESID 102 (N): CB 37.185 37.185 39.591 -2.406 RESID 102 (N): H 7.970 7.970 7.713 0.257 RESID 103 (Y): N 119.975 119.975 120.152 -0.177 RESID 103 (Y): HA 4.543 4.543 4.265 0.278 RESID 103 (Y): C 175.661 175.661 175.320 0.341 RESID 103 (Y): CA 57.839 57.839 58.017 -0.178 RESID 103 (Y): CB 38.096 38.096 38.366 -0.270 RESID 103 (Y): H 7.765 7.765 7.278 0.487 RESID 104 (V): N 115.353 115.353 116.553 -1.200 RESID 104 (V): HA 5.177 5.177 4.747 0.430 RESID 104 (V): C 172.244 172.244 173.562 -1.318 RESID 104 (V): CA 57.607 57.607 59.515 -1.908 RESID 104 (V): CB 35.973 35.973 35.311 0.662 RESID 104 (V): H 7.325 7.325 7.603 -0.278 RESID 105 (W): N 118.723 118.723 119.305 -0.582 RESID 105 (W): HA 4.827 4.827 4.929 -0.102 RESID 105 (W): C 175.772 175.772 175.293 0.479 RESID 105 (W): CA 54.765 54.765 55.867 -1.102 RESID 105 (W): CB 32.498 32.498 33.506 -1.008 RESID 105 (W): H 8.835 8.835 8.986 -0.151 RESID 106 (T): N 121.468 121.468 118.449 3.019 RESID 106 (T): HA 4.883 4.883 5.315 -0.432 RESID 106 (T): C 174.459 174.459 173.582 0.877 RESID 106 (T): CA 62.125 62.125 62.127 -0.002 RESID 106 (T): CB 69.467 69.467 70.049 -0.581 RESID 106 (T): H 9.571 9.571 9.231 0.340 RESID 107 (L): N 127.098 127.098 126.963 0.135 RESID 107 (L): HA 4.822 4.822 5.253 -0.431 RESID 107 (L): C 175.229 175.229 176.707 -1.478 RESID 107 (L): CA 53.582 53.582 52.983 0.599 RESID 107 (L): CB 41.399 41.399 44.161 -2.762 RESID 107 (L): H 7.619 7.619 8.197 -0.578 RESID 108 (T): N 119.647 119.647 118.670 0.977 RESID 108 (T): HA 4.386 4.386 4.606 -0.220 RESID 108 (T): C 173.286 173.286 172.500 0.786 RESID 108 (T): CA 62.217 62.217 61.105 1.112 RESID 108 (T): CB 70.076 70.076 71.418 -1.342 RESID 108 (T): H 8.068 8.068 8.690 -0.622 RESID 109 (L): N 130.409 130.409 127.778 2.631 RESID 109 (L): HA 3.510 3.510 4.453 -0.943 RESID 109 (L): C 175.179 175.179 175.803 -0.624 RESID 109 (L): CA 55.277 55.277 53.410 1.867 RESID 109 (L): CB 40.598 40.598 43.343 -2.745 RESID 109 (L): H 8.900 8.900 8.549 0.351 RESID 110 (T): N 120.205 120.205 116.619 3.586 RESID 110 (T): HA 4.894 4.894 4.632 0.262 RESID 110 (T): C 176.376 176.376 175.065 1.311 RESID 110 (T): CA 60.103 60.103 60.628 -0.525 RESID 110 (T): CB 72.953 72.953 70.948 2.005 RESID 110 (T): H 7.665 7.665 8.285 -0.620 RESID 111 (S): N 117.022 117.022 115.497 1.525 RESID 111 (S): HA 4.190 4.190 4.168 0.022 RESID 111 (S): C 174.720 174.720 174.553 0.167 RESID 111 (S): CA 60.745 60.745 60.108 0.638 RESID 111 (S): CB 62.659 62.659 62.989 -0.330 RESID 111 (S): H 9.133 9.133 8.568 0.565 RESID 112 (G): N 107.314 107.314 105.716 1.598 RESID 112 (G): C 172.942 172.942 172.758 0.184 RESID 112 (G): CA 44.142 44.142 45.135 -0.993 RESID 112 (G): H 8.239 8.239 7.311 0.928 RESID 113 (G): N 105.588 105.588 107.475 -1.887 RESID 113 (G): C 175.795 175.795 171.318 4.477 RESID 113 (G): CA 42.724 42.724 45.882 -3.158 RESID 113 (G): H 7.433 7.433 7.525 -0.092 RESID 114 (Y): N 121.585 121.585 117.624 3.961 RESID 114 (Y): HA 4.842 4.842 5.586 -0.744 RESID 114 (Y): C 175.587 175.587 174.357 1.230 RESID 114 (Y): CA 61.238 61.238 56.408 4.830 RESID 114 (Y): CB 38.793 38.793 43.419 -4.626 RESID 114 (Y): H 9.691 9.691 8.691 1.000 RESID 115 (N): N 123.303 123.303 117.271 6.032 RESID 115 (N): HA 5.075 5.075 5.253 -0.178 RESID 115 (N): C 174.239 174.239 173.120 1.119 RESID 115 (N): CA 51.065 51.065 52.663 -1.598 RESID 115 (N): CB 40.542 40.542 43.281 -2.739 RESID 115 (N): H 9.363 9.363 9.090 0.273 RESID 116 (I): N 130.562 130.562 120.516 10.046 RESID 116 (I): HA 4.236 4.236 4.542 -0.306 RESID 116 (I): C 173.936 173.936 173.796 0.140 RESID 116 (I): CA 62.066 62.066 60.264 1.802 RESID 116 (I): CB 37.326 37.326 39.133 -1.807 RESID 116 (I): H 9.468 9.468 8.772 0.696 RESID 117 (Q): N 121.811 121.811 124.343 -2.532 RESID 117 (Q): HA 5.870 5.870 4.707 1.163 RESID 117 (Q): C 177.747 177.747 174.326 3.421 RESID 117 (Q): CA 53.156 53.156 53.609 -0.453 RESID 117 (Q): CB 37.420 37.420 33.825 3.595 RESID 117 (Q): H 8.836 8.836 8.815 0.021 RESID 118 (D): N 116.489 116.489 120.369 -3.880 RESID 118 (D): HA 4.827 4.827 4.670 0.157 RESID 118 (D): C 178.434 178.434 177.682 0.752 RESID 118 (D): CA 54.701 54.701 53.960 0.741 RESID 118 (D): CB 39.993 39.993 41.471 -1.478 RESID 118 (D): H 9.492 9.492 8.238 1.254 RESID 119 (G): N 113.761 113.761 105.891 7.870 RESID 119 (G): C 174.130 174.130 174.684 -0.554 RESID 119 (G): CA 46.711 46.711 46.406 0.305 RESID 119 (G): H 10.193 10.193 8.866 1.327 RESID 120 (K): N 114.165 114.165 117.335 -3.170 RESID 120 (K): HA 4.346 4.346 4.592 -0.246 RESID 120 (K): C 175.032 175.032 176.105 -1.073 RESID 120 (K): CA 55.737 55.737 54.946 0.791 RESID 120 (K): CB 32.698 32.698 32.749 -0.051 RESID 120 (K): H 6.552 6.552 8.056 -1.504 RESID 121 (R): N 116.377 116.377 116.129 0.248 RESID 121 (R): HA 3.562 3.562 4.135 -0.573 RESID 121 (R): C 175.048 175.048 176.714 -1.666 RESID 121 (R): CA 58.164 58.164 57.461 0.703 RESID 121 (R): CB 26.672 26.672 27.227 -0.555 RESID 121 (R): H 7.608 7.608 7.965 -0.357 RESID 122 (T): N 113.874 113.874 111.292 2.582 RESID 122 (T): HA 4.518 4.518 4.163 0.355 RESID 122 (T): C 175.283 175.283 174.691 0.592 RESID 122 (T): CA 62.744 62.744 64.145 -1.401 RESID 122 (T): CB 71.739 71.739 69.525 2.214 RESID 122 (T): H 11.293 11.293 8.135 3.158 RESID 123 (V): N 118.928 118.928 113.419 5.509 RESID 123 (V): HA 4.786 4.786 4.816 -0.030 RESID 123 (V): C 174.592 174.592 173.650 0.942 RESID 123 (V): CA 60.369 60.369 59.904 0.465 RESID 123 (V): CB 37.229 37.229 34.949 2.280 RESID 123 (V): H 8.265 8.265 8.178 0.087 RESID 124 (S): N 112.714 112.714 113.951 -1.237 RESID 124 (S): HA 5.812 5.812 5.092 0.720 RESID 124 (S): C 175.334 175.334 173.432 1.902 RESID 124 (S): CA 57.979 57.979 56.734 1.245 RESID 124 (S): CB 67.321 67.321 65.633 1.688 RESID 124 (S): H 9.127 9.127 8.713 0.414 RESID 125 (W): N 125.209 125.209 124.416 0.793 RESID 125 (W): HA 5.627 5.627 5.075 0.552 RESID 125 (W): C 178.008 178.008 177.040 0.968 RESID 125 (W): CA 55.392 55.392 56.302 -0.910 RESID 125 (W): CB 29.926 29.926 28.635 1.291 RESID 125 (W): H 8.887 8.887 8.372 0.515 RESID 126 (S): N 119.520 119.520 116.747 2.773 RESID 126 (S): HA 5.432 5.432 5.454 -0.022 RESID 126 (S): C 171.577 171.577 172.806 -1.229 RESID 126 (S): CA 58.607 58.607 57.355 1.252 RESID 126 (S): CB 66.261 66.261 66.974 -0.713 RESID 126 (S): H 9.869 9.869 9.215 0.654 RESID 127 (L): N 113.677 113.677 118.145 -4.468 RESID 127 (L): HA 5.130 5.130 4.590 0.540 RESID 127 (L): C 176.487 176.487 175.173 1.314 RESID 127 (L): CA 52.512 52.512 53.525 -1.013 RESID 127 (L): CB 43.580 43.580 45.359 -1.779 RESID 127 (L): H 6.534 6.534 8.468 -1.934 RESID 128 (N): N 121.694 121.694 116.644 5.050 RESID 128 (N): HA 4.660 4.660 4.821 -0.161 RESID 128 (N): C 175.425 175.425 175.197 0.228 RESID 128 (N): CA 55.952 55.952 54.138 1.814 RESID 128 (N): CB 39.232 39.232 41.026 -1.794 RESID 128 (N): H 8.680 8.680 9.121 -0.441 RESID 129 (N): N 118.808 118.808 117.445 1.363 RESID 129 (N): HA 4.986 4.986 4.862 0.124 RESID 129 (N): C 175.767 175.767 174.898 0.869 RESID 129 (N): CA 54.061 54.061 53.046 1.015 RESID 129 (N): CB 41.171 41.171 40.475 0.696 RESID 129 (N): H 10.684 10.684 8.679 2.005 RESID 130 (A): N 127.747 127.747 122.895 4.852 RESID 130 (A): HA 3.556 3.556 3.966 -0.410 RESID 130 (A): C 172.520 172.520 175.482 -2.962 RESID 130 (A): CA 52.587 52.587 53.428 -0.841 RESID 130 (A): CB 16.178 16.178 16.861 -0.683 RESID 130 (A): H 10.346 10.346 7.896 2.450 RESID 131 (T): N 105.530 105.530 109.922 -4.392 RESID 131 (T): HA 4.446 4.446 4.617 -0.171 RESID 131 (T): C 173.606 173.606 173.711 -0.105 RESID 131 (T): CA 58.311 58.311 59.164 -0.853 RESID 131 (T): CB 71.614 71.614 71.540 0.074 RESID 131 (T): H 7.048 7.048 7.383 -0.335 RESID 132 (A): N 121.772 121.772 125.433 -3.661 RESID 132 (A): HA 3.730 3.730 4.182 -0.452 RESID 132 (A): C 178.759 178.759 178.644 0.115 RESID 132 (A): CA 54.238 54.238 52.727 1.511 RESID 132 (A): CB 18.371 18.371 18.897 -0.526 RESID 132 (A): H 8.932 8.932 8.408 0.524 RESID 133 (G): N 113.923 113.923 111.556 2.367 RESID 133 (G): C 173.425 173.425 174.314 -0.889 RESID 133 (G): CA 45.223 45.223 44.858 0.366 RESID 133 (G): H 8.961 8.961 8.908 0.053 RESID 134 (E): N 123.206 123.206 121.988 1.218 RESID 134 (E): HA 3.954 3.954 4.265 -0.311 RESID 134 (E): C 176.144 176.144 176.101 0.043 RESID 134 (E): CA 57.261 57.261 56.183 1.078 RESID 134 (E): CB 31.079 31.079 30.686 0.393 RESID 134 (E): H 7.582 7.582 7.612 -0.030 RESID 135 (E): N 121.970 121.970 124.890 -2.920 RESID 135 (E): HA 4.319 4.319 4.423 -0.104 RESID 135 (E): C 175.674 175.674 176.680 -1.006 RESID 135 (E): CA 55.936 55.936 56.609 -0.673 RESID 135 (E): CB 28.741 28.741 30.516 -1.775 RESID 135 (E): H 8.257 8.257 8.581 -0.324 RESID 136 (V): N 123.620 123.620 125.406 -1.786 RESID 136 (V): HA 3.692 3.692 3.834 -0.142 RESID 136 (V): C 173.701 173.701 175.643 -1.942 RESID 136 (V): CA 63.687 63.687 64.151 -0.464 RESID 136 (V): CB 31.940 31.940 31.985 -0.045 RESID 136 (V): H 7.217 7.217 8.222 -1.005 RESID 137 (S): N 118.884 118.884 117.556 1.328 RESID 137 (S): HA 4.893 4.893 4.824 0.069 RESID 137 (S): C 173.718 173.718 172.928 0.790 RESID 137 (S): CA 57.808 57.808 56.235 1.573 RESID 137 (S): CB 64.943 64.943 65.603 -0.659 RESID 137 (S): H 8.474 8.474 8.411 0.063 RESID 138 (I): N 124.104 124.104 120.995 3.109 RESID 138 (I): HA 4.133 4.133 5.124 -0.991 RESID 138 (I): C 176.077 176.077 175.309 0.768 RESID 138 (I): CA 61.039 61.039 59.840 1.199 RESID 138 (I): CB 38.718 38.718 41.593 -2.875 RESID 138 (I): H 7.932 7.932 8.239 -0.307 RESID 139 (G): N 115.613 115.613 112.511 3.102 RESID 139 (G): C 171.871 171.871 172.140 -0.269 RESID 139 (G): CA 47.216 47.216 45.427 1.789 RESID 139 (G): H 8.505 8.505 8.634 -0.129 RESID 140 (A): N 128.898 128.898 123.022 5.876 RESID 140 (A): HA 4.372 4.372 4.280 0.092 RESID 140 (A): C 177.939 177.939 177.502 0.437 RESID 140 (A): CA 52.665 52.665 52.105 0.560 RESID 140 (A): CB 19.190 19.190 19.379 -0.189 RESID 140 (A): H 8.520 8.520 8.323 0.197 RESID 141 (D): N 120.771 120.771 118.992 1.779 RESID 141 (D): HA 4.580 4.580 4.405 0.175 RESID 141 (D): C 175.295 175.295 175.761 -0.466 RESID 141 (D): CA 53.658 53.658 54.310 -0.652 RESID 141 (D): CB 40.514 40.514 41.547 -1.034 RESID 141 (D): H 8.516 8.516 8.352 0.164 RESID 142 (A): N 125.510 125.510 122.973 2.537 RESID 142 (A): HA 4.488 4.488 4.599 -0.111 RESID 142 (A): C 177.697 177.697 177.780 -0.083 RESID 142 (A): CA 51.905 51.905 51.328 0.577 RESID 142 (A): CB 21.518 21.518 21.689 -0.171 RESID 142 (A): H 7.859 7.859 8.292 -0.433 RESID 143 (T): N 118.345 118.345 118.020 0.325 RESID 143 (T): HA 3.700 3.700 4.051 -0.351 RESID 143 (T): C 175.422 175.422 175.095 0.327 RESID 143 (T): CA 64.609 64.609 65.612 -1.003 RESID 143 (T): CB 69.243 69.243 68.834 0.409 RESID 143 (T): H 8.256 8.256 8.899 -0.643 RESID 144 (F): N 118.570 118.570 114.990 3.580 RESID 144 (F): HA 4.318 4.318 4.763 -0.445 RESID 144 (F): C 176.217 176.217 174.482 1.735 RESID 144 (F): CA 61.381 61.381 56.866 4.515 RESID 144 (F): CB 39.462 39.462 39.253 0.209 RESID 144 (F): H 8.717 8.717 8.036 0.681 RESID 145 (S): N 113.661 113.661 112.678 0.983 RESID 145 (S): HA 4.850 4.850 4.331 0.519 RESID 145 (S): C 176.622 176.622 173.651 2.971 RESID 145 (S): CA 59.453 59.453 57.607 1.846 RESID 145 (S): CB 62.390 62.390 64.731 -2.341 RESID 145 (S): H 8.676 8.676 7.353 1.323 RESID 146 (G): N 109.232 109.232 108.758 0.474 RESID 146 (G): C 174.279 174.279 172.146 2.133 RESID 146 (G): CA 44.879 44.879 45.177 -0.298 RESID 146 (G): H 7.458 7.458 8.069 -0.611 RESID 147 (R): N 123.018 123.018 118.046 4.972 RESID 147 (R): HA 5.432 5.432 4.732 0.700 RESID 147 (R): C 173.815 173.815 174.261 -0.446 RESID 147 (R): CA 52.273 52.273 54.884 -2.611 RESID 147 (R): CB 32.740 32.740 33.956 -1.216 RESID 147 (R): H 7.569 7.569 7.368 0.201 RESID 148 (W): N 118.416 118.416 120.014 -1.598 RESID 148 (W): HA 4.831 4.831 5.341 -0.510 RESID 148 (W): C 174.346 174.346 174.935 -0.589 RESID 148 (W): CA 55.649 55.649 56.584 -0.935 RESID 148 (W): CB 31.991 31.991 33.324 -1.333 RESID 148 (W): H 8.710 8.710 9.003 -0.293 RESID 149 (V): N 125.860 125.860 117.995 7.865 RESID 149 (V): HA 4.119 4.119 4.515 -0.396 RESID 149 (V): C 173.558 173.558 173.851 -0.293 RESID 149 (V): CA 61.708 61.708 61.046 0.662 RESID 149 (V): CB 32.459 32.459 35.509 -3.050 RESID 149 (V): H 9.694 9.694 8.960 0.734 RESID 150 (I): N 125.094 125.094 124.079 1.015 RESID 150 (I): HA 4.834 4.834 5.083 -0.249 RESID 150 (I): C 175.551 175.551 175.233 0.318 RESID 150 (I): CA 60.985 60.985 59.492 1.493 RESID 150 (I): CB 38.754 38.754 41.379 -2.624 RESID 150 (I): H 7.745 7.745 8.366 -0.621 RESID 151 (E): N 126.812 126.812 124.774 2.038 RESID 151 (E): HA 4.865 4.865 4.753 0.113 RESID 151 (E): C 174.295 174.295 174.602 -0.307 RESID 151 (E): CA 54.687 54.687 54.577 0.110 RESID 151 (E): CB 33.871 33.871 34.457 -0.586 RESID 151 (E): H 8.929 8.929 8.836 0.093 RESID 152 (K): N 126.748 126.748 124.127 2.621 RESID 152 (K): HA 3.836 3.836 3.981 -0.145 RESID 152 (K): C 176.297 176.297 175.794 0.503 RESID 152 (K): CA 57.492 57.492 55.897 1.595 RESID 152 (K): CB 33.304 33.304 32.964 0.341 RESID 152 (K): H 8.661 8.661 8.531 0.130 N HA C CA CB H RESID 3 (H): 2.205 ----- ----- -0.129 -3.079 0.239 RESID 4 (H): 0.845 -0.055 ----- -0.545 -4.064 -0.270 RESID 6 (H): ----- ----- ----- ----- -2.676 ----- RESID 10 (H): ----- ----- -2.687 -1.145 -2.000 ----- RESID 11 (S): 3.313 -0.003 -0.601 -1.269 0.980 -0.218 RESID 12 (G): 3.170 ----- 0.327 0.117 ----- 0.416 RESID 13 (D): -0.138 -0.144 0.753 -0.428 -1.677 0.243 RESID 14 (S): 2.453 0.047 ----- 0.798 -0.739 0.821 RESID 15 (P): ----- -0.078 0.352 0.049 -0.163 ----- RESID 16 (A): 2.872 -0.180 0.975 0.500 -0.258 -0.024 RESID 17 (V): 3.957 -0.357 1.913 1.383 -1.307 0.277 RESID 18 (T): 2.041 -0.204 -0.154 0.473 0.150 0.343 RESID 19 (L): -0.885 -0.020 -0.656 0.302 1.322 -0.609 RESID 20 (S): -2.777 0.040 0.450 -0.670 1.040 -0.583 RESID 21 (A): 0.531 -0.300 0.796 1.336 0.698 0.345 RESID 22 (G): -2.342 ----- -1.283 0.106 ----- -0.342 RESID 23 (N): 1.551 0.208 0.661 -1.153 -1.153 -0.313 RESID 24 (Y): 1.138 -0.131 1.175 1.058 0.083 0.778 RESID 25 (I): 2.427 0.138 1.055 0.644 -0.106 0.093 RESID 26 (I): 1.450 -0.205 0.060 0.146 0.531 0.587 RESID 27 (Y): -2.248 0.636 0.220 -0.347 1.129 0.268 RESID 28 (N): 2.203 -0.648 -2.116 0.720 2.556 -0.395 RESID 29 (R): -4.538 -0.315 -2.907 0.888 0.298 -0.401 RESID 30 (V): 5.658 -0.381 0.393 1.159 -0.965 1.323 RESID 31 (L): 7.001 0.463 3.198 -2.596 4.888 1.122 RESID 32 (S): 4.240 0.347 ----- 1.074 -2.644 1.334 RESID 33 (P): ----- -0.499 -1.984 0.442 -3.049 ----- RESID 34 (R): -6.894 0.175 -0.782 -1.092 0.867 -0.429 RESID 35 (G): 2.095 ----- -0.546 1.705 ----- 0.566 RESID 36 (E): -2.144 -0.271 1.740 0.511 -2.279 0.142 RESID 37 (K): 2.046 0.328 0.985 -0.919 0.741 0.030 RESID 38 (L): 2.392 -0.773 -0.280 -0.609 -2.158 1.713 RESID 39 (A): -1.215 -0.322 2.379 1.152 -0.957 -0.511 RESID 40 (L): 4.329 -0.329 0.780 1.058 1.646 1.122 RESID 41 (T): 6.763 -0.423 -1.109 1.612 -0.228 0.731 RESID 42 (Y): 2.709 0.596 ----- -4.262 -0.306 0.488 RESID 43 (P): ----- 0.068 ----- 0.450 -0.018 ----- RESID 44 (G): ----- ----- -1.892 1.029 ----- ----- RESID 45 (R): -3.441 -0.060 0.924 -0.423 1.878 -0.828 RESID 46 (Q): -0.480 0.099 0.562 0.907 1.086 0.317 RESID 47 (R): -2.666 -0.417 -1.269 1.839 -0.000 0.958 RESID 48 (T): 4.600 0.079 ----- 1.547 2.056 0.471 RESID 49 (P): ----- -0.222 -1.733 1.605 0.886 ----- RESID 50 (V): 0.931 0.049 -1.730 0.315 0.776 -0.118 RESID 51 (T): -7.130 0.294 2.010 -1.832 0.663 -1.132 RESID 52 (V): -14.594 0.502 1.891 -1.147 -0.061 -0.142 RESID 53 (S): -7.755 ----- ----- ----- -0.801 -0.512 RESID 54 (P): ----- -0.099 1.683 0.244 -0.456 ----- RESID 55 (L): 7.908 -0.059 3.029 2.096 -0.784 0.472 RESID 56 (D): 0.903 -0.097 0.778 -0.607 -2.271 0.381 RESID 57 (G): 0.823 ----- -0.535 0.855 ----- -0.020 RESID 58 (S): -0.326 -0.225 1.386 0.793 0.588 -0.154 RESID 59 (S): 2.011 -0.031 1.177 0.909 -0.325 0.133 RESID 60 (E): -0.225 0.127 -0.077 2.550 -1.830 0.024 RESID 61 (Q): 0.859 0.175 -2.524 -1.253 -3.070 -0.280 RESID 62 (A): -0.088 0.358 1.405 0.023 -0.596 -0.101 RESID 63 (W): 5.833 -0.583 -1.253 -0.296 -1.802 0.466 RESID 64 (I): 7.697 -0.645 2.890 1.526 -1.690 0.982 RESID 65 (L): 9.617 0.154 1.052 0.684 -2.507 0.275 RESID 66 (R): -1.921 -0.005 0.318 1.176 -0.794 -0.674 RESID 67 (S): 3.010 -0.596 1.140 -0.869 -1.131 -0.196 RESID 68 (Y): 4.260 -0.176 0.190 0.558 -2.307 0.434 RESID 69 (D): -0.685 -0.180 1.642 -0.259 -1.472 -0.776 RESID 70 (S): 8.737 -0.344 1.912 2.317 -2.562 0.524 RESID 71 (N): -1.306 -0.171 -0.075 0.342 -0.300 -0.418 RESID 72 (S): -0.984 -0.031 0.696 -0.028 -0.199 -0.186 RESID 73 (N): -1.076 0.027 -0.388 0.375 -0.444 -0.478 RESID 74 (T): -4.392 0.044 3.350 -1.351 1.452 0.376 RESID 75 (W): 1.910 -0.305 0.710 1.029 -0.873 -0.016 RESID 76 (T): -0.028 0.091 1.264 0.069 -0.164 -0.030 RESID 77 (I): -1.212 -0.216 1.418 1.518 -0.821 0.182 RESID 78 (S): 1.176 0.344 ----- 0.027 0.062 0.675 RESID 79 (P): ----- -0.301 0.244 0.768 -1.357 ----- RESID 80 (V): 2.363 -0.203 0.905 1.310 0.444 -0.804 RESID 81 (G): -2.398 ----- 0.151 -0.062 ----- 1.380 RESID 82 (S): -4.266 -0.228 ----- -0.126 -1.387 -0.261 RESID 83 (P): ----- -0.256 -0.302 1.166 1.007 ----- RESID 84 (N): 0.633 0.431 0.617 -1.308 0.629 -0.137 RESID 85 (S): 1.365 -0.250 0.910 1.457 -1.878 0.276 RESID 86 (Q): 1.475 0.245 4.484 0.251 1.914 0.343 RESID 87 (I): -1.702 -0.208 -0.728 1.066 0.411 -0.094 RESID 88 (G): 2.926 ----- -1.481 -1.077 ----- 0.530 RESID 89 (W): 3.781 -0.765 -0.142 1.851 -0.517 1.703 RESID 90 (G): 2.200 ----- 0.223 0.536 ----- 0.479 RESID 91 (A): 4.493 0.926 1.447 0.438 1.507 0.624 RESID 92 (G): 3.209 ----- 0.309 1.093 ----- 0.454 RESID 93 (N): -1.175 -0.480 -0.773 1.034 -1.639 -0.220 RESID 94 (V): 0.237 0.538 ----- -1.490 -0.190 -0.675 RESID 95 (P): ----- -0.140 -0.289 -0.657 -1.224 ----- RESID 96 (V): -1.189 -0.334 -0.714 0.191 1.380 -0.629 RESID 97 (V): 2.634 -0.362 0.535 1.812 -1.984 0.883 RESID 98 (L): 1.686 -0.035 ----- 1.003 -0.688 0.080 RESID 99 (P): ----- 0.088 ----- -0.709 -0.511 ----- RESID 100 (P): ----- -0.653 1.547 0.917 0.009 ----- RESID 101 (N): -1.883 -0.151 -3.720 -0.629 -2.078 -1.655 RESID 102 (N): -3.863 -0.859 0.140 1.316 -2.406 0.257 RESID 103 (Y): -0.177 0.278 0.341 -0.178 -0.270 0.487 RESID 104 (V): -1.200 0.430 -1.318 -1.908 0.662 -0.278 RESID 105 (W): -0.582 -0.102 0.479 -1.102 -1.008 -0.151 RESID 106 (T): 3.019 -0.432 0.877 -0.002 -0.581 0.340 RESID 107 (L): 0.135 -0.431 -1.478 0.599 -2.762 -0.578 RESID 108 (T): 0.977 -0.220 0.786 1.112 -1.342 -0.622 RESID 109 (L): 2.631 -0.943 -0.624 1.867 -2.745 0.351 RESID 110 (T): 3.586 0.262 1.311 -0.525 2.005 -0.620 RESID 111 (S): 1.525 0.022 0.167 0.638 -0.330 0.565 RESID 112 (G): 1.598 ----- 0.184 -0.993 ----- 0.928 RESID 113 (G): -1.887 ----- 4.477 -3.158 ----- -0.092 RESID 114 (Y): 3.961 -0.744 1.230 4.830 -4.626 1.000 RESID 115 (N): 6.032 -0.178 1.119 -1.598 -2.739 0.273 RESID 116 (I): 10.046 -0.306 0.140 1.802 -1.807 0.696 RESID 117 (Q): -2.532 1.163 3.421 -0.453 3.595 0.021 RESID 118 (D): -3.880 0.157 0.752 0.741 -1.478 1.254 RESID 119 (G): 7.870 ----- -0.554 0.305 ----- 1.327 RESID 120 (K): -3.170 -0.246 -1.073 0.791 -0.051 -1.504 RESID 121 (R): 0.248 -0.573 -1.666 0.703 -0.555 -0.357 RESID 122 (T): 2.582 0.355 0.592 -1.401 2.214 3.158 RESID 123 (V): 5.509 -0.030 0.942 0.465 2.280 0.087 RESID 124 (S): -1.237 0.720 1.902 1.245 1.688 0.414 RESID 125 (W): 0.793 0.552 0.968 -0.910 1.291 0.515 RESID 126 (S): 2.773 -0.022 -1.229 1.252 -0.713 0.654 RESID 127 (L): -4.468 0.540 1.314 -1.013 -1.779 -1.934 RESID 128 (N): 5.050 -0.161 0.228 1.814 -1.794 -0.441 RESID 129 (N): 1.363 0.124 0.869 1.015 0.696 2.005 RESID 130 (A): 4.852 -0.410 -2.962 -0.841 -0.683 2.450 RESID 131 (T): -4.392 -0.171 -0.105 -0.853 0.074 -0.335 RESID 132 (A): -3.661 -0.452 0.115 1.511 -0.526 0.524 RESID 133 (G): 2.367 ----- -0.889 0.366 ----- 0.053 RESID 134 (E): 1.218 -0.311 0.043 1.078 0.393 -0.030 RESID 135 (E): -2.920 -0.104 -1.006 -0.673 -1.775 -0.324 RESID 136 (V): -1.786 -0.142 -1.942 -0.464 -0.045 -1.005 RESID 137 (S): 1.328 0.069 0.790 1.573 -0.659 0.063 RESID 138 (I): 3.109 -0.991 0.768 1.199 -2.875 -0.307 RESID 139 (G): 3.102 ----- -0.269 1.789 ----- -0.129 RESID 140 (A): 5.876 0.092 0.437 0.560 -0.189 0.197 RESID 141 (D): 1.779 0.175 -0.466 -0.652 -1.034 0.164 RESID 142 (A): 2.537 -0.111 -0.083 0.577 -0.171 -0.433 RESID 143 (T): 0.325 -0.351 0.327 -1.003 0.409 -0.643 RESID 144 (F): 3.580 -0.445 1.735 4.515 0.209 0.681 RESID 145 (S): 0.983 0.519 2.971 1.846 -2.341 1.323 RESID 146 (G): 0.474 ----- 2.133 -0.298 ----- -0.611 RESID 147 (R): 4.972 0.700 -0.446 -2.611 -1.216 0.201 RESID 148 (W): -1.598 -0.510 -0.589 -0.935 -1.333 -0.293 RESID 149 (V): 7.865 -0.396 -0.293 0.662 -3.050 0.734 RESID 150 (I): 1.015 -0.249 0.318 1.493 -2.624 -0.621 RESID 151 (E): 2.038 0.113 -0.307 0.110 -0.586 0.093 RESID 152 (K): 2.621 -0.145 0.503 1.595 0.341 0.130 DATA CS_STAT_INFO N RMS: 3.741 ppm Count: 134 Average Difference: -1.063 +/- 3.601 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 159 Average Difference: 0.057 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.445 ppm Count: 133 Average Difference: -0.326 +/- 1.413 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 145 Average Difference: -0.312 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.620 ppm Count: 131 Average Difference: 0.512 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 134 Average Difference: -0.157 +/- 0.732 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 107.410 2.505 RESID 2 (G): C 174.091 174.091 173.843 0.248 RESID 2 (G): CA 45.028 45.028 46.238 -1.210 RESID 2 (G): H 8.434 8.434 8.949 -0.515 RESID 3 (H): N 117.650 117.650 117.215 0.435 RESID 3 (H): CA 55.369 55.369 55.790 -0.421 RESID 3 (H): CB 28.871 28.871 29.859 -0.988 RESID 3 (H): H 8.324 8.324 8.214 0.110 RESID 4 (H): N 119.132 119.132 115.989 3.143 RESID 4 (H): HA 4.644 4.644 4.722 -0.078 RESID 4 (H): CA 55.337 55.337 56.552 -1.215 RESID 4 (H): CB 29.115 29.115 30.570 -1.456 RESID 4 (H): H 8.502 8.502 8.614 -0.112 RESID 6 (H): CB 29.308 29.308 30.680 -1.372 RESID 10 (H): C 174.264 174.264 175.094 -0.830 RESID 10 (H): CA 55.507 55.507 55.898 -0.391 RESID 10 (H): CB 29.374 29.374 31.338 -1.964 RESID 11 (S): N 118.350 118.350 114.461 3.889 RESID 11 (S): HA 4.407 4.407 4.664 -0.257 RESID 11 (S): C 174.835 174.835 175.212 -0.377 RESID 11 (S): CA 58.711 58.711 57.818 0.893 RESID 11 (S): CB 63.792 63.792 63.803 -0.011 RESID 11 (S): H 8.453 8.453 8.347 0.106 RESID 12 (G): N 111.081 111.081 111.184 -0.103 RESID 12 (G): C 173.879 173.879 173.404 0.475 RESID 12 (G): CA 45.406 45.406 45.678 -0.272 RESID 12 (G): H 8.459 8.459 8.288 0.171 RESID 13 (D): N 120.072 120.072 117.710 2.362 RESID 13 (D): HA 4.652 4.652 4.771 -0.119 RESID 13 (D): C 175.977 175.977 174.273 1.704 RESID 13 (D): CA 54.177 54.177 53.074 1.103 RESID 13 (D): CB 41.122 41.122 42.915 -1.793 RESID 13 (D): H 8.159 8.159 7.842 0.317 RESID 14 (S): N 116.998 116.998 118.001 -1.003 RESID 14 (S): HA 4.747 4.747 4.887 -0.140 RESID 14 (S): CA 56.503 56.503 55.994 0.509 RESID 14 (S): CB 63.472 63.472 64.517 -1.045 RESID 14 (S): H 8.224 8.224 8.136 0.088 RESID 15 (P): HA 4.427 4.427 4.413 0.014 RESID 15 (P): C 176.373 176.373 177.105 -0.732 RESID 15 (P): CA 63.239 63.239 63.016 0.223 RESID 15 (P): CB 32.142 32.142 32.183 -0.041 RESID 16 (A): N 124.265 124.265 124.140 0.125 RESID 16 (A): HA 4.343 4.343 4.169 0.174 RESID 16 (A): C 177.516 177.516 177.070 0.446 RESID 16 (A): CA 52.409 52.409 53.394 -0.985 RESID 16 (A): CB 19.302 19.302 18.794 0.508 RESID 16 (A): H 8.302 8.302 8.400 -0.098 RESID 17 (V): N 119.472 119.472 114.518 4.954 RESID 17 (V): HA 4.232 4.232 4.513 -0.281 RESID 17 (V): C 176.267 176.267 174.319 1.948 RESID 17 (V): CA 62.242 62.242 60.585 1.657 RESID 17 (V): CB 32.976 32.976 34.226 -1.250 RESID 17 (V): H 8.045 8.045 7.640 0.405 RESID 18 (T): N 117.998 117.998 114.034 3.964 RESID 18 (T): HA 4.454 4.454 4.564 -0.110 RESID 18 (T): C 174.187 174.187 172.662 1.525 RESID 18 (T): CA 61.550 61.550 61.405 0.145 RESID 18 (T): CB 70.159 70.159 70.974 -0.815 RESID 18 (T): H 8.266 8.266 8.332 -0.066 RESID 19 (L): N 125.153 125.153 120.818 4.335 RESID 19 (L): HA 4.261 4.261 4.301 -0.039 RESID 19 (L): C 175.616 175.616 175.700 -0.084 RESID 19 (L): CA 55.426 55.426 54.212 1.214 RESID 19 (L): CB 43.375 43.375 44.291 -0.916 RESID 19 (L): H 8.060 8.060 8.388 -0.328 RESID 20 (S): N 114.457 114.457 117.285 -2.828 RESID 20 (S): HA 4.928 4.928 4.907 0.021 RESID 20 (S): C 174.117 174.117 172.965 1.152 RESID 20 (S): CA 56.526 56.526 57.191 -0.665 RESID 20 (S): CB 65.679 65.679 66.595 -0.916 RESID 20 (S): H 7.266 7.266 7.978 -0.712 RESID 21 (A): N 125.397 125.397 124.713 0.684 RESID 21 (A): HA 4.684 4.684 4.938 -0.254 RESID 21 (A): C 177.941 177.941 177.543 0.398 RESID 21 (A): CA 53.763 53.763 52.161 1.602 RESID 21 (A): CB 19.209 19.209 18.115 1.094 RESID 21 (A): H 8.984 8.984 8.614 0.370 RESID 22 (G): N 109.452 109.452 111.365 -1.913 RESID 22 (G): C 170.335 170.335 171.802 -1.467 RESID 22 (G): CA 45.362 45.362 45.177 0.185 RESID 22 (G): H 8.405 8.405 8.344 0.061 RESID 23 (N): N 119.618 119.618 117.996 1.622 RESID 23 (N): HA 5.847 5.847 5.615 0.232 RESID 23 (N): C 175.150 175.150 174.505 0.645 RESID 23 (N): CA 51.790 51.790 53.055 -1.265 RESID 23 (N): CB 38.741 38.741 39.736 -0.995 RESID 23 (N): H 8.086 8.086 8.446 -0.360 RESID 24 (Y): N 120.830 120.830 120.072 0.758 RESID 24 (Y): HA 5.226 5.226 5.363 -0.137 RESID 24 (Y): C 175.585 175.585 174.394 1.191 RESID 24 (Y): CA 58.125 58.125 57.109 1.016 RESID 24 (Y): CB 43.818 43.818 43.760 0.058 RESID 24 (Y): H 9.915 9.915 9.085 0.830 RESID 25 (I): N 116.462 116.462 113.868 2.594 RESID 25 (I): HA 5.042 5.042 4.947 0.095 RESID 25 (I): C 175.136 175.136 174.207 0.929 RESID 25 (I): CA 60.603 60.603 59.822 0.781 RESID 25 (I): CB 41.194 41.194 41.631 -0.437 RESID 25 (I): H 9.211 9.211 9.210 0.001 RESID 26 (I): N 124.301 124.301 122.603 1.698 RESID 26 (I): HA 4.964 4.964 5.143 -0.179 RESID 26 (I): C 174.761 174.761 174.697 0.064 RESID 26 (I): CA 60.592 60.592 60.478 0.114 RESID 26 (I): CB 41.053 41.053 40.479 0.574 RESID 26 (I): H 9.545 9.545 9.061 0.484 RESID 27 (Y): N 121.435 121.435 123.824 -2.389 RESID 27 (Y): HA 6.177 6.177 5.521 0.656 RESID 27 (Y): C 173.904 173.904 173.577 0.327 RESID 27 (Y): CA 54.623 54.623 55.101 -0.478 RESID 27 (Y): CB 41.781 41.781 40.639 1.142 RESID 27 (Y): H 9.380 9.380 9.133 0.247 RESID 28 (N): N 122.035 122.035 119.855 2.180 RESID 28 (N): HA 3.764 3.764 4.581 -0.817 RESID 28 (N): C 174.302 174.302 176.454 -2.152 RESID 28 (N): CA 55.126 55.126 54.229 0.897 RESID 28 (N): CB 41.406 41.406 39.015 2.391 RESID 28 (N): H 8.473 8.473 8.955 -0.482 RESID 29 (R): N 121.102 121.102 125.818 -4.716 RESID 29 (R): HA 3.844 3.844 4.207 -0.363 RESID 29 (R): C 173.572 173.572 176.557 -2.985 RESID 29 (R): CA 59.310 59.310 58.612 0.698 RESID 29 (R): CB 30.412 30.412 30.254 0.158 RESID 29 (R): H 7.757 7.757 8.219 -0.462 RESID 30 (V): N 118.325 118.325 116.576 1.749 RESID 30 (V): HA 3.929 3.929 4.042 -0.113 RESID 30 (V): C 176.163 176.163 175.102 1.061 RESID 30 (V): CA 62.580 62.580 61.411 1.169 RESID 30 (V): CB 30.309 30.309 32.464 -2.155 RESID 30 (V): H 8.960 8.960 7.666 1.294 RESID 31 (L): N 125.358 125.358 118.911 6.447 RESID 31 (L): HA 4.467 4.467 3.997 0.470 RESID 31 (L): C 179.102 179.102 175.508 3.594 RESID 31 (L): CA 54.037 54.037 56.854 -2.817 RESID 31 (L): CB 45.624 45.624 40.867 4.757 RESID 31 (L): H 8.840 8.840 7.613 1.227 RESID 32 (S): N 116.871 116.871 112.195 4.676 RESID 32 (S): HA 5.351 5.351 4.896 0.455 RESID 32 (S): CA 57.278 57.278 56.411 0.867 RESID 32 (S): CB 62.111 62.111 64.873 -2.762 RESID 32 (S): H 9.279 9.279 7.914 1.365 RESID 33 (P): HA 3.854 3.854 4.418 -0.564 RESID 33 (P): C 175.113 175.113 177.548 -2.435 RESID 33 (P): CA 65.280 65.280 64.409 0.871 RESID 33 (P): CB 28.497 28.497 31.471 -2.974 RESID 34 (R): N 110.154 110.154 118.298 -8.144 RESID 34 (R): HA 4.466 4.466 4.220 0.246 RESID 34 (R): C 176.792 176.792 177.250 -0.458 RESID 34 (R): CA 54.474 54.474 56.722 -2.248 RESID 34 (R): CB 30.594 30.594 30.179 0.415 RESID 34 (R): H 7.229 7.229 8.315 -1.086 RESID 35 (G): N 110.075 110.075 106.428 3.647 RESID 35 (G): C 173.280 173.280 173.887 -0.607 RESID 35 (G): CA 46.991 46.991 44.690 2.301 RESID 35 (G): H 8.564 8.564 7.935 0.629 RESID 36 (E): N 116.756 116.756 118.735 -1.979 RESID 36 (E): HA 4.340 4.340 4.662 -0.322 RESID 36 (E): C 176.837 176.837 175.708 1.129 RESID 36 (E): CA 54.943 54.943 54.150 0.793 RESID 36 (E): CB 30.163 30.163 33.230 -3.067 RESID 36 (E): H 7.744 7.744 7.535 0.209 RESID 37 (K): N 123.737 123.737 120.742 2.995 RESID 37 (K): HA 4.401 4.401 4.263 0.138 RESID 37 (K): C 176.061 176.061 175.882 0.179 RESID 37 (K): CA 56.873 56.873 57.016 -0.143 RESID 37 (K): CB 33.647 33.647 33.192 0.455 RESID 37 (K): H 8.646 8.646 8.596 0.050 RESID 38 (L): N 126.529 126.529 120.382 6.147 RESID 38 (L): HA 4.226 4.226 5.133 -0.907 RESID 38 (L): C 174.352 174.352 175.251 -0.899 RESID 38 (L): CA 53.322 53.322 53.859 -0.538 RESID 38 (L): CB 41.666 41.666 45.263 -3.597 RESID 38 (L): H 10.448 10.448 8.694 1.754 RESID 39 (A): N 126.895 126.895 124.753 2.142 RESID 39 (A): HA 5.227 5.227 5.530 -0.303 RESID 39 (A): C 178.749 178.749 176.384 2.365 RESID 39 (A): CA 50.226 50.226 49.731 0.495 RESID 39 (A): CB 21.509 21.509 23.092 -1.583 RESID 39 (A): H 8.758 8.758 9.134 -0.376 RESID 40 (L): N 126.597 126.597 122.405 4.192 RESID 40 (L): HA 4.337 4.337 4.583 -0.246 RESID 40 (L): C 178.329 178.329 177.526 0.803 RESID 40 (L): CA 56.886 56.886 55.755 1.131 RESID 40 (L): CB 43.309 43.309 41.828 1.481 RESID 40 (L): H 9.642 9.642 8.615 1.027 RESID 41 (T): N 126.452 126.452 119.956 6.496 RESID 41 (T): HA 4.914 4.914 5.292 -0.378 RESID 41 (T): C 172.464 172.464 173.597 -1.133 RESID 41 (T): CA 63.267 63.267 61.308 1.959 RESID 41 (T): CB 71.866 71.866 71.684 0.182 RESID 41 (T): H 9.790 9.790 9.144 0.646 RESID 42 (Y): N 130.518 130.518 128.666 1.852 RESID 42 (Y): HA 5.083 5.083 4.482 0.601 RESID 42 (Y): CA 53.910 53.910 57.968 -4.058 RESID 42 (Y): CB 39.107 39.107 39.361 -0.254 RESID 42 (Y): H 9.413 9.413 8.763 0.650 RESID 43 (P): HA 4.461 4.461 4.407 0.054 RESID 43 (P): CA 63.438 63.438 62.974 0.465 RESID 43 (P): CB 32.675 32.675 32.840 -0.165 RESID 44 (G): C 171.689 171.689 173.468 -1.779 RESID 44 (G): CA 45.669 45.669 44.660 1.009 RESID 45 (R): N 113.951 113.951 117.288 -3.337 RESID 45 (R): HA 4.557 4.557 4.666 -0.109 RESID 45 (R): C 175.167 175.167 173.766 1.401 RESID 45 (R): CA 54.144 54.144 54.282 -0.139 RESID 45 (R): CB 33.350 33.350 31.500 1.850 RESID 45 (R): H 6.426 6.426 7.254 -0.828 RESID 46 (Q): N 119.093 119.093 117.889 1.204 RESID 46 (Q): HA 4.423 4.423 4.345 0.078 RESID 46 (Q): C 177.310 177.310 177.650 -0.340 RESID 46 (Q): CA 56.636 56.636 55.907 0.730 RESID 46 (Q): CB 30.478 30.478 29.226 1.252 RESID 46 (Q): H 8.684 8.684 8.365 0.319 RESID 47 (R): N 113.762 113.762 116.798 -3.036 RESID 47 (R): HA 3.511 3.511 3.974 -0.463 RESID 47 (R): C 174.095 174.095 175.233 -1.138 RESID 47 (R): CA 58.815 58.815 57.340 1.475 RESID 47 (R): CB 27.785 27.785 27.541 0.244 RESID 47 (R): H 9.748 9.748 8.793 0.955 RESID 48 (T): N 114.684 114.684 109.988 4.696 RESID 48 (T): HA 4.906 4.906 4.886 0.020 RESID 48 (T): CA 60.152 60.152 58.571 1.581 RESID 48 (T): CB 72.019 72.019 70.768 1.251 RESID 48 (T): H 8.141 8.141 7.622 0.519 RESID 49 (P): HA 4.342 4.342 4.857 -0.515 RESID 49 (P): C 175.445 175.445 176.699 -1.254 RESID 49 (P): CA 64.097 64.097 62.170 1.927 RESID 49 (P): CB 32.827 32.827 32.546 0.281 RESID 50 (V): N 123.235 123.235 120.319 2.916 RESID 50 (V): HA 3.916 3.916 3.861 0.055 RESID 50 (V): C 174.498 174.498 176.134 -1.636 RESID 50 (V): CA 64.022 64.022 63.361 0.661 RESID 50 (V): CB 32.277 32.277 31.922 0.355 RESID 50 (V): H 8.185 8.185 8.014 0.171 RESID 51 (T): N 113.767 113.767 121.393 -7.626 RESID 51 (T): HA 5.340 5.340 5.086 0.254 RESID 51 (T): C 174.791 174.791 173.332 1.459 RESID 51 (T): CA 59.203 59.203 60.692 -1.489 RESID 51 (T): CB 72.699 72.699 71.590 1.109 RESID 51 (T): H 7.049 7.049 8.123 -1.074 RESID 52 (V): N 107.297 107.297 117.226 -9.929 RESID 52 (V): HA 5.502 5.502 5.478 0.024 RESID 52 (V): C 175.630 175.630 174.276 1.354 RESID 52 (V): CA 58.533 58.533 59.159 -0.626 RESID 52 (V): CB 34.843 34.843 35.193 -0.350 RESID 52 (V): H 8.051 8.051 8.468 -0.417 RESID 53 (S): N 114.419 114.419 116.465 -2.046 RESID 53 (S): CB 64.703 64.703 64.596 0.107 RESID 53 (S): H 8.648 8.648 8.736 -0.088 RESID 54 (P): HA 4.757 4.757 4.807 -0.050 RESID 54 (P): C 177.708 177.708 176.491 1.217 RESID 54 (P): CA 63.398 63.398 62.861 0.537 RESID 54 (P): CB 31.916 31.916 31.872 0.044 RESID 55 (L): N 128.615 128.615 124.875 3.740 RESID 55 (L): HA 4.486 4.486 4.254 0.232 RESID 55 (L): C 178.618 178.618 176.615 2.003 RESID 55 (L): CA 56.290 56.290 56.142 0.149 RESID 55 (L): CB 43.540 43.540 42.023 1.517 RESID 55 (L): H 8.680 8.680 8.369 0.311 RESID 56 (D): N 126.056 126.056 127.103 -1.047 RESID 56 (D): HA 4.725 4.725 4.798 -0.073 RESID 56 (D): C 177.449 177.449 176.733 0.716 RESID 56 (D): CA 53.278 53.278 53.962 -0.685 RESID 56 (D): CB 41.006 41.006 43.528 -2.522 RESID 56 (D): H 9.686 9.686 9.479 0.207 RESID 57 (G): N 109.161 109.161 108.656 0.505 RESID 57 (G): C 174.411 174.411 174.807 -0.396 RESID 57 (G): CA 46.036 46.036 45.057 0.979 RESID 57 (G): H 8.138 8.138 8.530 -0.392 RESID 58 (S): N 116.057 116.057 116.033 0.024 RESID 58 (S): HA 4.311 4.311 4.432 -0.121 RESID 58 (S): C 177.216 177.216 175.873 1.343 RESID 58 (S): CA 58.466 58.466 57.827 0.639 RESID 58 (S): CB 64.620 64.620 64.021 0.599 RESID 58 (S): H 8.162 8.162 7.863 0.299 RESID 59 (S): N 119.805 119.805 118.535 1.270 RESID 59 (S): HA 4.041 4.041 4.043 -0.002 RESID 59 (S): C 176.656 176.656 175.695 0.961 RESID 59 (S): CA 61.602 61.602 61.031 0.571 RESID 59 (S): CB 62.661 62.661 63.052 -0.391 RESID 59 (S): H 9.019 9.019 8.889 0.130 RESID 60 (E): N 118.614 118.614 119.238 -0.624 RESID 60 (E): HA 4.241 4.241 3.996 0.245 RESID 60 (E): C 177.218 177.218 177.575 -0.357 RESID 60 (E): CA 59.511 59.511 57.974 1.537 RESID 60 (E): CB 27.719 27.719 29.288 -1.569 RESID 60 (E): H 8.519 8.519 8.645 -0.126 RESID 61 (Q): N 118.739 118.739 117.775 0.964 RESID 61 (Q): HA 5.161 5.161 5.018 0.143 RESID 61 (Q): C 173.161 173.161 176.020 -2.859 RESID 61 (Q): CA 54.258 54.258 55.543 -1.285 RESID 61 (Q): CB 27.939 27.939 30.887 -2.948 RESID 61 (Q): H 7.666 7.666 7.960 -0.294 RESID 62 (A): N 122.479 122.479 122.869 -0.390 RESID 62 (A): HA 5.068 5.068 4.454 0.614 RESID 62 (A): C 176.567 176.567 175.500 1.067 RESID 62 (A): CA 51.141 51.141 51.914 -0.773 RESID 62 (A): CB 20.693 20.693 20.404 0.289 RESID 62 (A): H 7.228 7.228 7.577 -0.349 RESID 63 (W): N 124.886 124.886 120.327 4.559 RESID 63 (W): HA 4.960 4.960 5.478 -0.518 RESID 63 (W): C 174.271 174.271 175.566 -1.295 RESID 63 (W): CA 55.876 55.876 56.118 -0.242 RESID 63 (W): CB 32.019 32.019 33.724 -1.705 RESID 63 (W): H 9.568 9.568 9.045 0.523 RESID 64 (I): N 122.573 122.573 114.755 7.818 RESID 64 (I): HA 4.716 4.716 5.371 -0.655 RESID 64 (I): C 177.143 177.143 174.228 2.915 RESID 64 (I): CA 61.031 61.031 59.550 1.481 RESID 64 (I): CB 40.329 40.329 41.970 -1.641 RESID 64 (I): H 10.260 10.260 9.323 0.937 RESID 65 (L): N 132.354 132.354 122.750 9.604 RESID 65 (L): HA 5.500 5.500 5.397 0.103 RESID 65 (L): C 177.014 177.014 175.951 1.063 RESID 65 (L): CA 54.239 54.239 53.471 0.768 RESID 65 (L): CB 42.436 42.436 45.146 -2.710 RESID 65 (L): H 9.424 9.424 9.072 0.352 RESID 66 (R): N 120.491 120.491 121.471 -0.980 RESID 66 (R): HA 4.870 4.870 5.004 -0.134 RESID 66 (R): C 175.205 175.205 175.235 -0.030 RESID 66 (R): CA 54.930 54.930 53.623 1.307 RESID 66 (R): CB 32.930 32.930 33.438 -0.508 RESID 66 (R): H 8.395 8.395 8.689 -0.294 RESID 67 (S): N 119.783 119.783 118.499 1.284 RESID 67 (S): HA 3.068 3.068 3.525 -0.457 RESID 67 (S): C 174.554 174.554 173.605 0.949 RESID 67 (S): CA 58.564 58.564 59.134 -0.570 RESID 67 (S): CB 62.516 62.516 63.330 -0.814 RESID 67 (S): H 8.571 8.571 8.870 -0.299 RESID 68 (Y): N 130.761 130.761 127.389 3.372 RESID 68 (Y): HA 4.442 4.442 4.570 -0.128 RESID 68 (Y): C 174.497 174.497 174.321 0.176 RESID 68 (Y): CA 59.703 59.703 59.245 0.458 RESID 68 (Y): CB 39.136 39.136 41.454 -2.318 RESID 68 (Y): H 8.524 8.524 8.324 0.200 RESID 69 (D): N 116.748 116.748 118.807 -2.059 RESID 69 (D): HA 4.585 4.585 4.743 -0.158 RESID 69 (D): C 176.343 176.343 176.211 0.132 RESID 69 (D): CA 52.870 52.870 53.453 -0.583 RESID 69 (D): CB 41.874 41.874 41.451 0.423 RESID 69 (D): H 6.988 6.988 7.879 -0.891 RESID 70 (S): N 123.125 123.125 122.591 0.534 RESID 70 (S): HA 4.256 4.256 4.085 0.171 RESID 70 (S): C 177.052 177.052 175.936 1.116 RESID 70 (S): CA 60.839 60.839 60.683 0.156 RESID 70 (S): CB 62.553 62.553 63.051 -0.498 RESID 70 (S): H 8.754 8.754 8.616 0.138 RESID 71 (N): N 119.889 119.889 121.061 -1.172 RESID 71 (N): HA 4.536 4.536 4.620 -0.084 RESID 71 (N): C 176.267 176.267 176.168 0.099 RESID 71 (N): CA 55.799 55.799 55.319 0.480 RESID 71 (N): CB 38.577 38.577 38.526 0.051 RESID 71 (N): H 8.314 8.314 8.233 0.081 RESID 72 (S): N 112.068 112.068 113.040 -0.972 RESID 72 (S): HA 4.540 4.540 4.669 -0.129 RESID 72 (S): C 173.732 173.732 173.549 0.183 RESID 72 (S): CA 57.751 57.751 57.943 -0.192 RESID 72 (S): CB 63.985 63.985 64.245 -0.260 RESID 72 (S): H 7.520 7.520 7.754 -0.234 RESID 73 (N): N 117.412 117.412 120.050 -2.638 RESID 73 (N): HA 4.476 4.476 4.431 0.045 RESID 73 (N): C 173.430 173.430 173.531 -0.101 RESID 73 (N): CA 54.537 54.537 54.384 0.153 RESID 73 (N): CB 37.089 37.089 37.563 -0.474 RESID 73 (N): H 7.881 7.881 7.899 -0.018 RESID 74 (T): N 103.610 103.610 108.150 -4.540 RESID 74 (T): HA 5.507 5.507 5.437 0.070 RESID 74 (T): C 177.237 177.237 173.953 3.284 RESID 74 (T): CA 59.633 59.633 60.746 -1.113 RESID 74 (T): CB 72.103 72.103 70.732 1.371 RESID 74 (T): H 7.727 7.727 7.746 -0.019 RESID 75 (W): N 124.666 124.666 122.882 1.784 RESID 75 (W): HA 5.170 5.170 5.430 -0.260 RESID 75 (W): C 176.062 176.062 175.469 0.593 RESID 75 (W): CA 57.663 57.663 56.729 0.934 RESID 75 (W): CB 33.213 33.213 33.782 -0.569 RESID 75 (W): H 9.409 9.409 9.293 0.116 RESID 76 (T): N 110.767 110.767 111.241 -0.474 RESID 76 (T): HA 5.092 5.092 4.981 0.111 RESID 76 (T): C 174.551 174.551 173.756 0.795 RESID 76 (T): CA 60.584 60.584 60.468 0.116 RESID 76 (T): CB 71.472 71.472 71.643 -0.171 RESID 76 (T): H 9.430 9.430 9.402 0.028 RESID 77 (I): N 121.419 121.419 122.509 -1.090 RESID 77 (I): HA 5.065 5.065 5.200 -0.135 RESID 77 (I): C 176.155 176.155 174.719 1.436 RESID 77 (I): CA 61.926 61.926 60.441 1.485 RESID 77 (I): CB 40.811 40.811 41.202 -0.391 RESID 77 (I): H 9.196 9.196 8.965 0.231 RESID 78 (S): N 121.963 121.963 120.947 1.016 RESID 78 (S): HA 5.584 5.584 5.334 0.250 RESID 78 (S): CA 55.733 55.733 56.153 -0.419 RESID 78 (S): CB 65.891 65.891 66.406 -0.515 RESID 78 (S): H 9.133 9.133 8.505 0.628 RESID 79 (P): HA 3.814 3.814 4.202 -0.388 RESID 79 (P): C 178.105 178.105 176.579 1.526 RESID 79 (P): CA 62.746 62.746 62.067 0.679 RESID 79 (P): CB 30.216 30.216 32.044 -1.829 RESID 80 (V): N 121.939 121.939 121.120 0.819 RESID 80 (V): HA 3.559 3.559 3.664 -0.105 RESID 80 (V): C 177.678 177.678 177.659 0.019 RESID 80 (V): CA 66.091 66.091 65.180 0.911 RESID 80 (V): CB 31.550 31.550 31.377 0.173 RESID 80 (V): H 7.345 7.345 8.191 -0.846 RESID 81 (G): N 104.563 104.563 106.249 -1.686 RESID 81 (G): C 174.942 174.942 174.615 0.327 RESID 81 (G): CA 45.103 45.103 45.644 -0.541 RESID 81 (G): H 8.945 8.945 7.571 1.374 RESID 82 (S): N 111.874 111.874 115.577 -3.703 RESID 82 (S): HA 4.619 4.619 4.865 -0.246 RESID 82 (S): CA 55.607 55.607 55.623 -0.016 RESID 82 (S): CB 62.293 62.293 63.473 -1.180 RESID 82 (S): H 6.959 6.959 7.013 -0.054 RESID 83 (P): HA 4.329 4.329 4.428 -0.099 RESID 83 (P): C 176.569 176.569 176.661 -0.092 RESID 83 (P): CA 65.265 65.265 64.276 0.989 RESID 83 (P): CB 32.753 32.753 31.702 1.051 RESID 84 (N): N 116.421 116.421 112.849 3.572 RESID 84 (N): HA 4.982 4.982 4.555 0.427 RESID 84 (N): C 175.953 175.953 175.016 0.937 RESID 84 (N): CA 52.887 52.887 53.942 -1.055 RESID 84 (N): CB 38.821 38.821 38.139 0.681 RESID 84 (N): H 8.489 8.489 8.419 0.070 RESID 85 (S): N 114.678 114.678 114.568 0.110 RESID 85 (S): HA 4.613 4.613 5.258 -0.645 RESID 85 (S): C 172.917 172.917 172.517 0.400 RESID 85 (S): CA 59.267 59.267 57.692 1.575 RESID 85 (S): CB 64.480 64.480 67.540 -3.060 RESID 85 (S): H 7.982 7.982 7.785 0.197 RESID 86 (Q): N 118.988 118.988 121.305 -2.317 RESID 86 (Q): HA 5.451 5.451 5.481 -0.030 RESID 86 (Q): C 179.177 179.177 174.560 4.617 RESID 86 (Q): CA 54.365 54.365 54.824 -0.459 RESID 86 (Q): CB 34.650 34.650 33.908 0.742 RESID 86 (Q): H 9.414 9.414 9.351 0.063 RESID 87 (I): N 119.732 119.732 124.566 -4.834 RESID 87 (I): HA 4.634 4.634 4.581 0.053 RESID 87 (I): C 176.507 176.507 176.386 0.121 RESID 87 (I): CA 63.494 63.494 61.958 1.536 RESID 87 (I): CB 38.268 38.268 38.038 0.230 RESID 87 (I): H 8.863 8.863 8.776 0.087 RESID 88 (G): N 118.300 118.300 114.072 4.228 RESID 88 (G): C 170.546 170.546 172.739 -2.193 RESID 88 (G): CA 43.391 43.391 44.198 -0.807 RESID 88 (G): H 9.739 9.739 8.735 1.004 RESID 89 (W): N 126.107 126.107 121.530 4.577 RESID 89 (W): HA 4.512 4.512 4.895 -0.383 RESID 89 (W): C 176.074 176.074 176.553 -0.479 RESID 89 (W): CA 56.162 56.162 58.435 -2.273 RESID 89 (W): CB 30.349 30.349 31.039 -0.690 RESID 89 (W): H 9.872 9.872 8.506 1.366 RESID 90 (G): N 115.792 115.792 106.514 9.278 RESID 90 (G): C 174.246 174.246 173.065 1.181 RESID 90 (G): CA 45.360 45.360 45.343 0.017 RESID 90 (G): H 8.953 8.953 8.541 0.412 RESID 91 (A): N 123.941 123.941 121.070 2.871 RESID 91 (A): HA 4.231 4.231 3.736 0.495 RESID 91 (A): C 178.553 178.553 177.653 0.900 RESID 91 (A): CA 53.493 53.493 53.296 0.197 RESID 91 (A): CB 18.327 18.327 17.899 0.428 RESID 91 (A): H 8.361 8.361 7.820 0.541 RESID 92 (G): N 109.115 109.115 105.837 3.278 RESID 92 (G): C 174.443 174.443 174.120 0.323 RESID 92 (G): CA 45.222 45.222 44.218 1.004 RESID 92 (G): H 8.814 8.814 8.384 0.430 RESID 93 (N): N 114.247 114.247 116.421 -2.174 RESID 93 (N): HA 4.417 4.417 4.957 -0.540 RESID 93 (N): C 172.621 172.621 173.580 -0.959 RESID 93 (N): CA 55.183 55.183 54.153 1.030 RESID 93 (N): CB 36.270 36.270 37.612 -1.342 RESID 93 (N): H 8.623 8.623 8.663 -0.040 RESID 94 (V): N 112.572 112.572 111.927 0.645 RESID 94 (V): HA 5.100 5.100 4.696 0.404 RESID 94 (V): CA 56.702 56.702 58.042 -1.340 RESID 94 (V): CB 34.101 34.101 34.956 -0.855 RESID 94 (V): H 6.953 6.953 7.663 -0.710 RESID 95 (P): HA 4.885 4.885 4.943 -0.058 RESID 95 (P): C 176.117 176.117 175.626 0.491 RESID 95 (P): CA 61.249 61.249 61.842 -0.592 RESID 95 (P): CB 30.763 30.763 31.969 -1.206 RESID 96 (V): N 113.170 113.170 122.407 -9.237 RESID 96 (V): HA 4.724 4.724 4.534 0.190 RESID 96 (V): C 173.693 173.693 175.498 -1.805 RESID 96 (V): CA 58.947 58.947 61.093 -2.146 RESID 96 (V): CB 37.392 37.392 36.078 1.314 RESID 96 (V): H 8.228 8.228 9.057 -0.829 RESID 97 (V): N 122.149 122.149 126.659 -4.510 RESID 97 (V): HA 4.662 4.662 4.120 0.542 RESID 97 (V): C 174.817 174.817 174.931 -0.114 RESID 97 (V): CA 63.524 63.524 64.166 -0.642 RESID 97 (V): CB 31.364 31.364 31.253 0.111 RESID 97 (V): H 8.900 8.900 8.555 0.345 RESID 98 (L): N 129.879 129.879 127.952 1.927 RESID 98 (L): HA 5.052 5.052 5.063 -0.011 RESID 98 (L): CA 52.739 52.739 51.601 1.138 RESID 98 (L): CB 46.171 46.171 45.472 0.699 RESID 98 (L): H 9.327 9.327 9.055 0.272 RESID 99 (P): HA 4.774 4.774 4.689 0.085 RESID 99 (P): CA 61.511 61.511 61.703 -0.192 RESID 99 (P): CB 30.469 30.469 31.056 -0.588 RESID 100 (P): HA 3.943 3.943 4.632 -0.689 RESID 100 (P): C 177.238 177.238 175.772 1.466 RESID 100 (P): CA 63.927 63.927 63.216 0.711 RESID 100 (P): CB 32.376 32.376 32.313 0.063 RESID 101 (N): N 118.409 118.409 122.312 -3.903 RESID 101 (N): HA 4.476 4.476 4.609 -0.133 RESID 101 (N): C 170.708 170.708 174.298 -3.590 RESID 101 (N): CA 53.024 53.024 53.802 -0.778 RESID 101 (N): CB 37.551 37.551 39.245 -1.694 RESID 101 (N): H 6.971 6.971 8.790 -1.819 RESID 102 (N): N 112.776 112.776 117.512 -4.736 RESID 102 (N): HA 3.787 3.787 4.651 -0.864 RESID 102 (N): C 173.806 173.806 173.573 0.233 RESID 102 (N): CA 54.087 54.087 53.123 0.965 RESID 102 (N): CB 37.185 37.185 40.081 -2.896 RESID 102 (N): H 7.970 7.970 7.775 0.195 RESID 103 (Y): N 119.975 119.975 120.597 -0.622 RESID 103 (Y): HA 4.543 4.543 4.249 0.294 RESID 103 (Y): C 175.661 175.661 174.967 0.694 RESID 103 (Y): CA 57.839 57.839 58.053 -0.214 RESID 103 (Y): CB 38.096 38.096 37.882 0.214 RESID 103 (Y): H 7.765 7.765 7.330 0.435 RESID 104 (V): N 115.353 115.353 116.746 -1.393 RESID 104 (V): HA 5.177 5.177 4.868 0.309 RESID 104 (V): C 172.244 172.244 173.805 -1.561 RESID 104 (V): CA 57.607 57.607 59.441 -1.834 RESID 104 (V): CB 35.973 35.973 35.182 0.791 RESID 104 (V): H 7.325 7.325 7.640 -0.315 RESID 105 (W): N 118.723 118.723 120.419 -1.696 RESID 105 (W): HA 4.827 4.827 5.015 -0.188 RESID 105 (W): C 175.772 175.772 175.676 0.096 RESID 105 (W): CA 54.765 54.765 55.664 -0.899 RESID 105 (W): CB 32.498 32.498 33.241 -0.743 RESID 105 (W): H 8.835 8.835 8.971 -0.136 RESID 106 (T): N 121.468 121.468 119.055 2.413 RESID 106 (T): HA 4.883 4.883 5.157 -0.274 RESID 106 (T): C 174.459 174.459 174.321 0.138 RESID 106 (T): CA 62.125 62.125 62.999 -0.874 RESID 106 (T): CB 69.467 69.467 69.625 -0.158 RESID 106 (T): H 9.571 9.571 9.192 0.379 RESID 107 (L): N 127.098 127.098 129.213 -2.115 RESID 107 (L): HA 4.822 4.822 4.988 -0.166 RESID 107 (L): C 175.229 175.229 176.411 -1.182 RESID 107 (L): CA 53.582 53.582 52.782 0.800 RESID 107 (L): CB 41.399 41.399 39.787 1.612 RESID 107 (L): H 7.619 7.619 8.127 -0.508 RESID 108 (T): N 119.647 119.647 119.485 0.162 RESID 108 (T): HA 4.386 4.386 4.311 0.075 RESID 108 (T): C 173.286 173.286 173.428 -0.142 RESID 108 (T): CA 62.217 62.217 62.902 -0.685 RESID 108 (T): CB 70.076 70.076 69.387 0.689 RESID 108 (T): H 8.068 8.068 7.970 0.098 RESID 109 (L): N 130.409 130.409 129.095 1.314 RESID 109 (L): HA 3.510 3.510 4.483 -0.973 RESID 109 (L): C 175.179 175.179 176.327 -1.148 RESID 109 (L): CA 55.277 55.277 53.710 1.567 RESID 109 (L): CB 40.598 40.598 43.864 -3.266 RESID 109 (L): H 8.900 8.900 8.597 0.303 RESID 110 (T): N 120.205 120.205 116.463 3.742 RESID 110 (T): HA 4.894 4.894 4.633 0.261 RESID 110 (T): C 176.376 176.376 175.329 1.047 RESID 110 (T): CA 60.103 60.103 60.759 -0.656 RESID 110 (T): CB 72.953 72.953 70.737 2.216 RESID 110 (T): H 7.665 7.665 8.229 -0.564 RESID 111 (S): N 117.022 117.022 116.014 1.008 RESID 111 (S): HA 4.190 4.190 4.216 -0.026 RESID 111 (S): C 174.720 174.720 174.877 -0.157 RESID 111 (S): CA 60.745 60.745 59.905 0.840 RESID 111 (S): CB 62.659 62.659 62.902 -0.243 RESID 111 (S): H 9.133 9.133 8.743 0.390 RESID 112 (G): N 107.314 107.314 107.845 -0.531 RESID 112 (G): C 172.942 172.942 172.591 0.351 RESID 112 (G): CA 44.142 44.142 45.229 -1.087 RESID 112 (G): H 8.239 8.239 7.437 0.802 RESID 113 (G): N 105.588 105.588 107.435 -1.847 RESID 113 (G): C 175.795 175.795 171.311 4.484 RESID 113 (G): CA 42.724 42.724 45.841 -3.117 RESID 113 (G): H 7.433 7.433 7.370 0.063 RESID 114 (Y): N 121.585 121.585 117.530 4.055 RESID 114 (Y): HA 4.842 4.842 5.522 -0.680 RESID 114 (Y): C 175.587 175.587 174.503 1.084 RESID 114 (Y): CA 61.238 61.238 56.301 4.937 RESID 114 (Y): CB 38.793 38.793 43.268 -4.475 RESID 114 (Y): H 9.691 9.691 8.733 0.958 RESID 115 (N): N 123.303 123.303 117.165 6.138 RESID 115 (N): HA 5.075 5.075 5.296 -0.221 RESID 115 (N): C 174.239 174.239 173.203 1.036 RESID 115 (N): CA 51.065 51.065 52.735 -1.670 RESID 115 (N): CB 40.542 40.542 43.266 -2.724 RESID 115 (N): H 9.363 9.363 8.975 0.388 RESID 116 (I): N 130.562 130.562 120.713 9.849 RESID 116 (I): HA 4.236 4.236 4.546 -0.310 RESID 116 (I): C 173.936 173.936 173.801 0.135 RESID 116 (I): CA 62.066 62.066 60.050 2.015 RESID 116 (I): CB 37.326 37.326 38.750 -1.424 RESID 116 (I): H 9.468 9.468 8.534 0.934 RESID 117 (Q): N 121.811 121.811 125.014 -3.203 RESID 117 (Q): HA 5.870 5.870 4.797 1.073 RESID 117 (Q): C 177.747 177.747 174.558 3.189 RESID 117 (Q): CA 53.156 53.156 53.429 -0.273 RESID 117 (Q): CB 37.420 37.420 33.557 3.863 RESID 117 (Q): H 8.836 8.836 8.374 0.462 RESID 118 (D): N 116.489 116.489 121.079 -4.590 RESID 118 (D): HA 4.827 4.827 4.418 0.409 RESID 118 (D): C 178.434 178.434 177.753 0.681 RESID 118 (D): CA 54.701 54.701 54.395 0.305 RESID 118 (D): CB 39.993 39.993 41.416 -1.423 RESID 118 (D): H 9.492 9.492 8.158 1.334 RESID 119 (G): N 113.761 113.761 107.132 6.629 RESID 119 (G): C 174.130 174.130 175.826 -1.696 RESID 119 (G): CA 46.711 46.711 47.300 -0.589 RESID 119 (G): H 10.193 10.193 8.873 1.320 RESID 120 (K): N 114.165 114.165 119.206 -5.041 RESID 120 (K): HA 4.346 4.346 4.347 -0.001 RESID 120 (K): C 175.032 175.032 176.316 -1.284 RESID 120 (K): CA 55.737 55.737 55.717 0.020 RESID 120 (K): CB 32.698 32.698 32.717 -0.019 RESID 120 (K): H 6.552 6.552 8.234 -1.682 RESID 121 (R): N 116.377 116.377 114.453 1.924 RESID 121 (R): HA 3.562 3.562 4.053 -0.491 RESID 121 (R): C 175.048 175.048 177.191 -2.143 RESID 121 (R): CA 58.164 58.164 57.363 0.801 RESID 121 (R): CB 26.672 26.672 27.360 -0.688 RESID 121 (R): H 7.608 7.608 7.823 -0.215 RESID 122 (T): N 113.874 113.874 108.880 4.994 RESID 122 (T): HA 4.518 4.518 4.204 0.314 RESID 122 (T): C 175.283 175.283 174.541 0.742 RESID 122 (T): CA 62.744 62.744 64.119 -1.375 RESID 122 (T): CB 71.739 71.739 69.814 1.925 RESID 122 (T): H 11.293 11.293 8.031 3.262 RESID 123 (V): N 118.928 118.928 114.501 4.427 RESID 123 (V): HA 4.786 4.786 4.880 -0.094 RESID 123 (V): C 174.592 174.592 173.479 1.113 RESID 123 (V): CA 60.369 60.369 60.029 0.340 RESID 123 (V): CB 37.229 37.229 35.108 2.121 RESID 123 (V): H 8.265 8.265 7.550 0.715 RESID 124 (S): N 112.714 112.714 114.132 -1.418 RESID 124 (S): HA 5.812 5.812 5.107 0.705 RESID 124 (S): C 175.334 175.334 173.400 1.934 RESID 124 (S): CA 57.979 57.979 56.845 1.134 RESID 124 (S): CB 67.321 67.321 65.615 1.706 RESID 124 (S): H 9.127 9.127 8.760 0.367 RESID 125 (W): N 125.209 125.209 123.910 1.299 RESID 125 (W): HA 5.627 5.627 5.226 0.401 RESID 125 (W): C 178.008 178.008 177.056 0.952 RESID 125 (W): CA 55.392 55.392 55.768 -0.376 RESID 125 (W): CB 29.926 29.926 28.919 1.007 RESID 125 (W): H 8.887 8.887 8.494 0.393 RESID 126 (S): N 119.520 119.520 116.379 3.141 RESID 126 (S): HA 5.432 5.432 5.402 0.030 RESID 126 (S): C 171.577 171.577 173.038 -1.461 RESID 126 (S): CA 58.607 58.607 57.398 1.209 RESID 126 (S): CB 66.261 66.261 66.791 -0.530 RESID 126 (S): H 9.869 9.869 9.255 0.614 RESID 127 (L): N 113.677 113.677 119.825 -6.148 RESID 127 (L): HA 5.130 5.130 4.510 0.620 RESID 127 (L): C 176.487 176.487 176.128 0.359 RESID 127 (L): CA 52.512 52.512 53.962 -1.450 RESID 127 (L): CB 43.580 43.580 44.380 -0.800 RESID 127 (L): H 6.534 6.534 8.593 -2.059 RESID 128 (N): N 121.694 121.694 117.564 4.130 RESID 128 (N): HA 4.660 4.660 4.870 -0.210 RESID 128 (N): C 175.425 175.425 175.791 -0.366 RESID 128 (N): CA 55.952 55.952 54.237 1.715 RESID 128 (N): CB 39.232 39.232 41.402 -2.170 RESID 128 (N): H 8.680 8.680 9.445 -0.765 RESID 129 (N): N 118.808 118.808 117.334 1.474 RESID 129 (N): HA 4.986 4.986 4.972 0.014 RESID 129 (N): C 175.767 175.767 174.393 1.374 RESID 129 (N): CA 54.061 54.061 53.169 0.892 RESID 129 (N): CB 41.171 41.171 40.519 0.652 RESID 129 (N): H 10.684 10.684 8.981 1.703 RESID 130 (A): N 127.747 127.747 122.632 5.115 RESID 130 (A): HA 3.556 3.556 3.967 -0.411 RESID 130 (A): C 172.520 172.520 175.591 -3.071 RESID 130 (A): CA 52.587 52.587 53.314 -0.727 RESID 130 (A): CB 16.178 16.178 16.719 -0.541 RESID 130 (A): H 10.346 10.346 8.096 2.250 RESID 131 (T): N 105.530 105.530 108.188 -2.658 RESID 131 (T): HA 4.446 4.446 4.625 -0.179 RESID 131 (T): C 173.606 173.606 173.295 0.311 RESID 131 (T): CA 58.311 58.311 58.913 -0.602 RESID 131 (T): CB 71.614 71.614 71.769 -0.155 RESID 131 (T): H 7.048 7.048 8.164 -1.116 RESID 132 (A): N 121.772 121.772 124.959 -3.187 RESID 132 (A): HA 3.730 3.730 3.907 -0.177 RESID 132 (A): C 178.759 178.759 178.348 0.411 RESID 132 (A): CA 54.238 54.238 53.343 0.895 RESID 132 (A): CB 18.371 18.371 18.478 -0.107 RESID 132 (A): H 8.932 8.932 8.676 0.256 RESID 133 (G): N 113.923 113.923 111.707 2.216 RESID 133 (G): C 173.425 173.425 174.677 -1.252 RESID 133 (G): CA 45.223 45.223 44.966 0.257 RESID 133 (G): H 8.961 8.961 8.509 0.452 RESID 134 (E): N 123.206 123.206 121.104 2.102 RESID 134 (E): HA 3.954 3.954 4.271 -0.317 RESID 134 (E): C 176.144 176.144 175.011 1.133 RESID 134 (E): CA 57.261 57.261 56.015 1.246 RESID 134 (E): CB 31.079 31.079 30.645 0.434 RESID 134 (E): H 7.582 7.582 7.819 -0.237 RESID 135 (E): N 121.970 121.970 118.456 3.514 RESID 135 (E): HA 4.319 4.319 4.812 -0.493 RESID 135 (E): C 175.674 175.674 176.844 -1.170 RESID 135 (E): CA 55.936 55.936 54.918 1.018 RESID 135 (E): CB 28.741 28.741 32.304 -3.563 RESID 135 (E): H 8.257 8.257 8.447 -0.190 RESID 136 (V): N 123.620 123.620 119.570 4.050 RESID 136 (V): HA 3.692 3.692 4.534 -0.842 RESID 136 (V): C 173.701 173.701 175.090 -1.389 RESID 136 (V): CA 63.687 63.687 60.746 2.941 RESID 136 (V): CB 31.940 31.940 32.721 -0.781 RESID 136 (V): H 7.217 7.217 7.985 -0.768 RESID 137 (S): N 118.884 118.884 115.741 3.143 RESID 137 (S): HA 4.893 4.893 4.826 0.067 RESID 137 (S): C 173.718 173.718 172.612 1.106 RESID 137 (S): CA 57.808 57.808 56.524 1.284 RESID 137 (S): CB 64.943 64.943 65.469 -0.526 RESID 137 (S): H 8.474 8.474 8.746 -0.272 RESID 138 (I): N 124.104 124.104 120.953 3.151 RESID 138 (I): HA 4.133 4.133 5.261 -1.128 RESID 138 (I): C 176.077 176.077 175.614 0.463 RESID 138 (I): CA 61.039 61.039 59.865 1.174 RESID 138 (I): CB 38.718 38.718 41.335 -2.617 RESID 138 (I): H 7.932 7.932 8.241 -0.309 RESID 139 (G): N 115.613 115.613 113.040 2.573 RESID 139 (G): C 171.871 171.871 172.181 -0.310 RESID 139 (G): CA 47.216 47.216 45.437 1.779 RESID 139 (G): H 8.505 8.505 8.518 -0.013 RESID 140 (A): N 128.898 128.898 121.279 7.619 RESID 140 (A): HA 4.372 4.372 4.342 0.030 RESID 140 (A): C 177.939 177.939 177.356 0.583 RESID 140 (A): CA 52.665 52.665 52.167 0.498 RESID 140 (A): CB 19.190 19.190 19.558 -0.368 RESID 140 (A): H 8.520 8.520 8.133 0.387 RESID 141 (D): N 120.771 120.771 120.002 0.769 RESID 141 (D): HA 4.580 4.580 4.373 0.207 RESID 141 (D): C 175.295 175.295 175.447 -0.152 RESID 141 (D): CA 53.658 53.658 55.200 -1.542 RESID 141 (D): CB 40.514 40.514 41.365 -0.851 RESID 141 (D): H 8.516 8.516 8.433 0.083 RESID 142 (A): N 125.510 125.510 125.673 -0.163 RESID 142 (A): HA 4.488 4.488 4.495 -0.007 RESID 142 (A): C 177.697 177.697 176.942 0.755 RESID 142 (A): CA 51.905 51.905 50.889 1.016 RESID 142 (A): CB 21.518 21.518 21.839 -0.321 RESID 142 (A): H 7.859 7.859 7.945 -0.086 RESID 143 (T): N 118.345 118.345 113.818 4.527 RESID 143 (T): HA 3.700 3.700 3.904 -0.204 RESID 143 (T): C 175.422 175.422 174.553 0.869 RESID 143 (T): CA 64.609 64.609 65.147 -0.538 RESID 143 (T): CB 69.243 69.243 68.937 0.306 RESID 143 (T): H 8.256 8.256 8.489 -0.233 RESID 144 (F): N 118.570 118.570 111.524 7.046 RESID 144 (F): HA 4.318 4.318 4.740 -0.422 RESID 144 (F): C 176.217 176.217 175.592 0.625 RESID 144 (F): CA 61.381 61.381 57.258 4.123 RESID 144 (F): CB 39.462 39.462 38.932 0.530 RESID 144 (F): H 8.717 8.717 7.105 1.612 RESID 145 (S): N 113.661 113.661 116.613 -2.952 RESID 145 (S): HA 4.850 4.850 4.383 0.467 RESID 145 (S): C 176.622 176.622 174.634 1.988 RESID 145 (S): CA 59.453 59.453 59.338 0.115 RESID 145 (S): CB 62.390 62.390 62.589 -0.199 RESID 145 (S): H 8.676 8.676 7.880 0.796 RESID 146 (G): N 109.232 109.232 107.571 1.661 RESID 146 (G): C 174.279 174.279 172.418 1.861 RESID 146 (G): CA 44.879 44.879 44.653 0.226 RESID 146 (G): H 7.458 7.458 7.866 -0.408 RESID 147 (R): N 123.018 123.018 118.968 4.050 RESID 147 (R): HA 5.432 5.432 4.816 0.616 RESID 147 (R): C 173.815 173.815 174.339 -0.524 RESID 147 (R): CA 52.273 52.273 54.768 -2.495 RESID 147 (R): CB 32.740 32.740 34.301 -1.561 RESID 147 (R): H 7.569 7.569 7.238 0.331 RESID 148 (W): N 118.416 118.416 120.043 -1.627 RESID 148 (W): HA 4.831 4.831 5.245 -0.414 RESID 148 (W): C 174.346 174.346 174.670 -0.324 RESID 148 (W): CA 55.649 55.649 56.700 -1.051 RESID 148 (W): CB 31.991 31.991 33.065 -1.074 RESID 148 (W): H 8.710 8.710 9.173 -0.463 RESID 149 (V): N 125.860 125.860 117.891 7.969 RESID 149 (V): HA 4.119 4.119 4.539 -0.420 RESID 149 (V): C 173.558 173.558 173.972 -0.414 RESID 149 (V): CA 61.708 61.708 61.031 0.677 RESID 149 (V): CB 32.459 32.459 35.665 -3.206 RESID 149 (V): H 9.694 9.694 8.948 0.746 RESID 150 (I): N 125.094 125.094 122.669 2.425 RESID 150 (I): HA 4.834 4.834 5.051 -0.217 RESID 150 (I): C 175.551 175.551 175.232 0.319 RESID 150 (I): CA 60.985 60.985 59.591 1.394 RESID 150 (I): CB 38.754 38.754 41.410 -2.656 RESID 150 (I): H 7.745 7.745 8.231 -0.486 RESID 151 (E): N 126.812 126.812 122.707 4.105 RESID 151 (E): HA 4.865 4.865 4.797 0.068 RESID 151 (E): C 174.295 174.295 174.600 -0.305 RESID 151 (E): CA 54.687 54.687 54.838 -0.151 RESID 151 (E): CB 33.871 33.871 34.625 -0.754 RESID 151 (E): H 8.929 8.929 8.739 0.190 RESID 152 (K): N 126.748 126.748 123.365 3.383 RESID 152 (K): HA 3.836 3.836 3.926 -0.090 RESID 152 (K): C 176.297 176.297 175.650 0.647 RESID 152 (K): CA 57.492 57.492 55.743 1.749 RESID 152 (K): CB 33.304 33.304 32.891 0.413 RESID 152 (K): H 8.661 8.661 8.631 0.030 N HA C CA CB H RESID 3 (H): 0.435 ----- ----- -0.421 -0.988 0.110 RESID 4 (H): 3.143 -0.078 ----- -1.215 -1.456 -0.112 RESID 6 (H): ----- ----- ----- ----- -1.372 ----- RESID 10 (H): ----- ----- -0.830 -0.391 -1.964 ----- RESID 11 (S): 3.889 -0.257 -0.377 0.893 -0.011 0.106 RESID 12 (G): -0.103 ----- 0.475 -0.272 ----- 0.171 RESID 13 (D): 2.362 -0.119 1.704 1.103 -1.793 0.317 RESID 14 (S): -1.003 -0.140 ----- 0.509 -1.045 0.088 RESID 15 (P): ----- 0.014 -0.732 0.223 -0.041 ----- RESID 16 (A): 0.125 0.174 0.446 -0.985 0.508 -0.098 RESID 17 (V): 4.954 -0.281 1.948 1.657 -1.250 0.405 RESID 18 (T): 3.964 -0.110 1.525 0.145 -0.815 -0.066 RESID 19 (L): 4.335 -0.039 -0.084 1.214 -0.916 -0.328 RESID 20 (S): -2.828 0.021 1.152 -0.665 -0.916 -0.712 RESID 21 (A): 0.684 -0.254 0.398 1.602 1.094 0.370 RESID 22 (G): -1.913 ----- -1.467 0.185 ----- 0.061 RESID 23 (N): 1.622 0.232 0.645 -1.265 -0.995 -0.360 RESID 24 (Y): 0.758 -0.137 1.191 1.016 0.058 0.830 RESID 25 (I): 2.594 0.095 0.929 0.781 -0.437 0.001 RESID 26 (I): 1.698 -0.179 0.064 0.114 0.574 0.484 RESID 27 (Y): -2.389 0.656 0.327 -0.478 1.142 0.247 RESID 28 (N): 2.180 -0.817 -2.152 0.897 2.391 -0.482 RESID 29 (R): -4.716 -0.363 -2.985 0.698 0.158 -0.462 RESID 30 (V): 1.749 -0.113 1.061 1.169 -2.155 1.294 RESID 31 (L): 6.447 0.470 3.594 -2.817 4.757 1.227 RESID 32 (S): 4.676 0.455 ----- 0.867 -2.762 1.365 RESID 33 (P): ----- -0.564 -2.435 0.871 -2.974 ----- RESID 34 (R): -8.144 0.246 -0.458 -2.248 0.415 -1.086 RESID 35 (G): 3.647 ----- -0.607 2.301 ----- 0.629 RESID 36 (E): -1.979 -0.322 1.129 0.793 -3.067 0.209 RESID 37 (K): 2.995 0.138 0.179 -0.143 0.455 0.050 RESID 38 (L): 6.147 -0.907 -0.899 -0.538 -3.597 1.754 RESID 39 (A): 2.142 -0.303 2.365 0.495 -1.583 -0.376 RESID 40 (L): 4.192 -0.246 0.803 1.131 1.481 1.027 RESID 41 (T): 6.496 -0.378 -1.133 1.959 0.182 0.646 RESID 42 (Y): 1.852 0.601 ----- -4.058 -0.254 0.650 RESID 43 (P): ----- 0.054 ----- 0.465 -0.165 ----- RESID 44 (G): ----- ----- -1.779 1.009 ----- ----- RESID 45 (R): -3.337 -0.109 1.401 -0.139 1.850 -0.828 RESID 46 (Q): 1.204 0.078 -0.340 0.730 1.252 0.319 RESID 47 (R): -3.036 -0.463 -1.138 1.475 0.244 0.955 RESID 48 (T): 4.696 0.020 ----- 1.581 1.251 0.519 RESID 49 (P): ----- -0.515 -1.254 1.927 0.281 ----- RESID 50 (V): 2.916 0.055 -1.636 0.661 0.355 0.171 RESID 51 (T): -7.626 0.254 1.459 -1.489 1.109 -1.074 RESID 52 (V): -9.929 0.024 1.354 -0.626 -0.350 -0.417 RESID 53 (S): -2.046 ----- ----- ----- 0.107 -0.088 RESID 54 (P): ----- -0.050 1.217 0.537 0.044 ----- RESID 55 (L): 3.740 0.232 2.003 0.149 1.517 0.311 RESID 56 (D): -1.047 -0.073 0.716 -0.685 -2.522 0.207 RESID 57 (G): 0.505 ----- -0.396 0.979 ----- -0.392 RESID 58 (S): 0.024 -0.121 1.343 0.639 0.599 0.299 RESID 59 (S): 1.270 -0.002 0.961 0.571 -0.391 0.130 RESID 60 (E): -0.624 0.245 -0.357 1.537 -1.569 -0.126 RESID 61 (Q): 0.964 0.143 -2.859 -1.285 -2.948 -0.294 RESID 62 (A): -0.390 0.614 1.067 -0.773 0.289 -0.349 RESID 63 (W): 4.559 -0.518 -1.295 -0.242 -1.705 0.523 RESID 64 (I): 7.818 -0.655 2.915 1.481 -1.641 0.937 RESID 65 (L): 9.604 0.103 1.063 0.768 -2.710 0.352 RESID 66 (R): -0.980 -0.134 -0.030 1.307 -0.508 -0.294 RESID 67 (S): 1.284 -0.457 0.949 -0.570 -0.814 -0.299 RESID 68 (Y): 3.372 -0.128 0.176 0.458 -2.318 0.200 RESID 69 (D): -2.059 -0.158 0.132 -0.583 0.423 -0.891 RESID 70 (S): 0.534 0.171 1.116 0.156 -0.498 0.138 RESID 71 (N): -1.172 -0.084 0.099 0.480 0.051 0.081 RESID 72 (S): -0.972 -0.129 0.183 -0.192 -0.260 -0.234 RESID 73 (N): -2.638 0.045 -0.101 0.153 -0.474 -0.018 RESID 74 (T): -4.540 0.070 3.284 -1.113 1.371 -0.019 RESID 75 (W): 1.784 -0.260 0.593 0.934 -0.569 0.116 RESID 76 (T): -0.474 0.111 0.795 0.116 -0.171 0.028 RESID 77 (I): -1.090 -0.135 1.436 1.485 -0.391 0.231 RESID 78 (S): 1.016 0.250 ----- -0.419 -0.515 0.628 RESID 79 (P): ----- -0.388 1.526 0.679 -1.829 ----- RESID 80 (V): 0.819 -0.105 0.019 0.911 0.173 -0.846 RESID 81 (G): -1.686 ----- 0.327 -0.541 ----- 1.374 RESID 82 (S): -3.703 -0.246 ----- -0.016 -1.180 -0.054 RESID 83 (P): ----- -0.099 -0.092 0.989 1.051 ----- RESID 84 (N): 3.572 0.427 0.937 -1.055 0.681 0.070 RESID 85 (S): 0.110 -0.645 0.400 1.575 -3.060 0.197 RESID 86 (Q): -2.317 -0.030 4.617 -0.459 0.742 0.063 RESID 87 (I): -4.834 0.053 0.121 1.536 0.230 0.087 RESID 88 (G): 4.228 ----- -2.193 -0.807 ----- 1.004 RESID 89 (W): 4.577 -0.383 -0.479 -2.273 -0.690 1.366 RESID 90 (G): 9.278 ----- 1.181 0.017 ----- 0.412 RESID 91 (A): 2.871 0.495 0.900 0.197 0.428 0.541 RESID 92 (G): 3.278 ----- 0.323 1.004 ----- 0.430 RESID 93 (N): -2.174 -0.540 -0.959 1.030 -1.342 -0.040 RESID 94 (V): 0.645 0.404 ----- -1.340 -0.855 -0.710 RESID 95 (P): ----- -0.058 0.491 -0.592 -1.206 ----- RESID 96 (V): -9.237 0.190 -1.805 -2.146 1.314 -0.829 RESID 97 (V): -4.510 0.542 -0.114 -0.642 0.111 0.345 RESID 98 (L): 1.927 -0.011 ----- 1.138 0.699 0.272 RESID 99 (P): ----- 0.085 ----- -0.192 -0.588 ----- RESID 100 (P): ----- -0.689 1.466 0.711 0.063 ----- RESID 101 (N): -3.903 -0.133 -3.590 -0.778 -1.694 -1.819 RESID 102 (N): -4.736 -0.864 0.233 0.965 -2.896 0.195 RESID 103 (Y): -0.622 0.294 0.694 -0.214 0.214 0.435 RESID 104 (V): -1.393 0.309 -1.561 -1.834 0.791 -0.315 RESID 105 (W): -1.696 -0.188 0.096 -0.899 -0.743 -0.136 RESID 106 (T): 2.413 -0.274 0.138 -0.874 -0.158 0.379 RESID 107 (L): -2.115 -0.166 -1.182 0.800 1.612 -0.508 RESID 108 (T): 0.162 0.075 -0.142 -0.685 0.689 0.098 RESID 109 (L): 1.314 -0.973 -1.148 1.567 -3.266 0.303 RESID 110 (T): 3.742 0.261 1.047 -0.656 2.216 -0.564 RESID 111 (S): 1.008 -0.026 -0.157 0.840 -0.243 0.390 RESID 112 (G): -0.531 ----- 0.351 -1.087 ----- 0.802 RESID 113 (G): -1.847 ----- 4.484 -3.117 ----- 0.063 RESID 114 (Y): 4.055 -0.680 1.084 4.937 -4.475 0.958 RESID 115 (N): 6.138 -0.221 1.036 -1.670 -2.724 0.388 RESID 116 (I): 9.849 -0.310 0.135 2.015 -1.424 0.934 RESID 117 (Q): -3.203 1.073 3.189 -0.273 3.863 0.462 RESID 118 (D): -4.590 0.409 0.681 0.305 -1.423 1.334 RESID 119 (G): 6.629 ----- -1.696 -0.589 ----- 1.320 RESID 120 (K): -5.041 -0.001 -1.284 0.020 -0.019 -1.682 RESID 121 (R): 1.924 -0.491 -2.143 0.801 -0.688 -0.215 RESID 122 (T): 4.994 0.314 0.742 -1.375 1.925 3.262 RESID 123 (V): 4.427 -0.094 1.113 0.340 2.121 0.715 RESID 124 (S): -1.418 0.705 1.934 1.134 1.706 0.367 RESID 125 (W): 1.299 0.401 0.952 -0.376 1.007 0.393 RESID 126 (S): 3.141 0.030 -1.461 1.209 -0.530 0.614 RESID 127 (L): -6.148 0.620 0.359 -1.450 -0.800 -2.059 RESID 128 (N): 4.130 -0.210 -0.366 1.715 -2.170 -0.765 RESID 129 (N): 1.474 0.014 1.374 0.892 0.652 1.703 RESID 130 (A): 5.115 -0.411 -3.071 -0.727 -0.541 2.250 RESID 131 (T): -2.658 -0.179 0.311 -0.602 -0.155 -1.116 RESID 132 (A): -3.187 -0.177 0.411 0.895 -0.107 0.256 RESID 133 (G): 2.216 ----- -1.252 0.257 ----- 0.452 RESID 134 (E): 2.102 -0.317 1.133 1.246 0.434 -0.237 RESID 135 (E): 3.514 -0.493 -1.170 1.018 -3.563 -0.190 RESID 136 (V): 4.050 -0.842 -1.389 2.941 -0.781 -0.768 RESID 137 (S): 3.143 0.067 1.106 1.284 -0.526 -0.272 RESID 138 (I): 3.151 -1.128 0.463 1.174 -2.617 -0.309 RESID 139 (G): 2.573 ----- -0.310 1.779 ----- -0.013 RESID 140 (A): 7.619 0.030 0.583 0.498 -0.368 0.387 RESID 141 (D): 0.769 0.207 -0.152 -1.542 -0.851 0.083 RESID 142 (A): -0.163 -0.007 0.755 1.016 -0.321 -0.086 RESID 143 (T): 4.527 -0.204 0.869 -0.538 0.306 -0.233 RESID 144 (F): 7.046 -0.422 0.625 4.123 0.530 1.612 RESID 145 (S): -2.952 0.467 1.988 0.115 -0.199 0.796 RESID 146 (G): 1.661 ----- 1.861 0.226 ----- -0.408 RESID 147 (R): 4.050 0.616 -0.524 -2.495 -1.561 0.331 RESID 148 (W): -1.627 -0.414 -0.324 -1.051 -1.074 -0.463 RESID 149 (V): 7.969 -0.420 -0.414 0.677 -3.206 0.746 RESID 150 (I): 2.425 -0.217 0.319 1.394 -2.656 -0.486 RESID 151 (E): 4.105 0.068 -0.305 -0.151 -0.754 0.190 RESID 152 (K): 3.383 -0.090 0.647 1.749 0.413 0.030 DATA CS_STAT_INFO N RMS: 3.869 ppm Count: 134 Average Difference: -1.022 +/- 3.745 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 159 Average Difference: 0.051 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.401 ppm Count: 133 Average Difference: -0.247 +/- 1.384 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 145 Average Difference: -0.207 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 1.547 ppm Count: 131 Average Difference: 0.429 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 134 Average Difference: -0.161 +/- 0.731 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 109.049 0.866 RESID 2 (G): C 174.091 174.091 173.783 0.308 RESID 2 (G): CA 45.028 45.028 46.255 -1.227 RESID 2 (G): H 8.434 8.434 8.716 -0.282 RESID 3 (H): N 117.650 117.650 118.336 -0.686 RESID 3 (H): CA 55.369 55.369 55.903 -0.534 RESID 3 (H): CB 28.871 28.871 30.064 -1.192 RESID 3 (H): H 8.324 8.324 8.407 -0.083 RESID 4 (H): N 119.132 119.132 117.241 1.891 RESID 4 (H): HA 4.644 4.644 4.494 0.150 RESID 4 (H): CA 55.337 55.337 56.648 -1.311 RESID 4 (H): CB 29.115 29.115 29.905 -0.790 RESID 4 (H): H 8.502 8.502 8.806 -0.304 RESID 6 (H): CB 29.308 29.308 31.684 -2.376 RESID 10 (H): C 174.264 174.264 176.723 -2.459 RESID 10 (H): CA 55.507 55.507 56.244 -0.737 RESID 10 (H): CB 29.374 29.374 30.420 -1.046 RESID 11 (S): N 118.350 118.350 118.479 -0.129 RESID 11 (S): HA 4.407 4.407 4.272 0.135 RESID 11 (S): C 174.835 174.835 175.817 -0.982 RESID 11 (S): CA 58.711 58.711 59.040 -0.329 RESID 11 (S): CB 63.792 63.792 62.936 0.856 RESID 11 (S): H 8.453 8.453 8.772 -0.319 RESID 12 (G): N 111.081 111.081 110.067 1.014 RESID 12 (G): C 173.879 173.879 174.783 -0.904 RESID 12 (G): CA 45.406 45.406 45.980 -0.574 RESID 12 (G): H 8.459 8.459 8.527 -0.068 RESID 13 (D): N 120.072 120.072 119.721 0.351 RESID 13 (D): HA 4.652 4.652 4.576 0.076 RESID 13 (D): C 175.977 175.977 176.857 -0.880 RESID 13 (D): CA 54.177 54.177 55.271 -1.094 RESID 13 (D): CB 41.122 41.122 41.542 -0.420 RESID 13 (D): H 8.159 8.159 7.857 0.302 RESID 14 (S): N 116.998 116.998 117.891 -0.893 RESID 14 (S): HA 4.747 4.747 4.470 0.277 RESID 14 (S): CA 56.503 56.503 57.523 -1.020 RESID 14 (S): CB 63.472 63.472 62.733 0.739 RESID 14 (S): H 8.224 8.224 7.737 0.487 RESID 15 (P): HA 4.427 4.427 4.375 0.052 RESID 15 (P): C 176.373 176.373 176.226 0.147 RESID 15 (P): CA 63.239 63.239 63.457 -0.218 RESID 15 (P): CB 32.142 32.142 32.017 0.125 RESID 16 (A): N 124.265 124.265 123.293 0.972 RESID 16 (A): HA 4.343 4.343 4.460 -0.117 RESID 16 (A): C 177.516 177.516 177.167 0.349 RESID 16 (A): CA 52.409 52.409 52.213 0.196 RESID 16 (A): CB 19.302 19.302 19.340 -0.038 RESID 16 (A): H 8.302 8.302 8.405 -0.103 RESID 17 (V): N 119.472 119.472 118.181 1.291 RESID 17 (V): HA 4.232 4.232 4.353 -0.121 RESID 17 (V): C 176.267 176.267 175.647 0.620 RESID 17 (V): CA 62.242 62.242 61.977 0.265 RESID 17 (V): CB 32.976 32.976 32.398 0.578 RESID 17 (V): H 8.045 8.045 7.683 0.362 RESID 18 (T): N 117.998 117.998 115.886 2.112 RESID 18 (T): HA 4.454 4.454 4.536 -0.082 RESID 18 (T): C 174.187 174.187 172.881 1.306 RESID 18 (T): CA 61.550 61.550 61.579 -0.029 RESID 18 (T): CB 70.159 70.159 70.074 0.085 RESID 18 (T): H 8.266 8.266 8.342 -0.076 RESID 19 (L): N 125.153 125.153 122.714 2.439 RESID 19 (L): HA 4.261 4.261 4.503 -0.242 RESID 19 (L): C 175.616 175.616 175.792 -0.176 RESID 19 (L): CA 55.426 55.426 54.117 1.309 RESID 19 (L): CB 43.375 43.375 43.928 -0.553 RESID 19 (L): H 8.060 8.060 8.503 -0.443 RESID 20 (S): N 114.457 114.457 117.866 -3.409 RESID 20 (S): HA 4.928 4.928 4.928 0.000 RESID 20 (S): C 174.117 174.117 173.307 0.810 RESID 20 (S): CA 56.526 56.526 57.080 -0.553 RESID 20 (S): CB 65.679 65.679 65.742 -0.063 RESID 20 (S): H 7.266 7.266 8.355 -1.089 RESID 21 (A): N 125.397 125.397 124.542 0.855 RESID 21 (A): HA 4.684 4.684 4.821 -0.137 RESID 21 (A): C 177.941 177.941 177.653 0.288 RESID 21 (A): CA 53.763 53.763 52.217 1.546 RESID 21 (A): CB 19.209 19.209 18.147 1.062 RESID 21 (A): H 8.984 8.984 8.709 0.275 RESID 22 (G): N 109.452 109.452 112.195 -2.743 RESID 22 (G): C 170.335 170.335 171.970 -1.635 RESID 22 (G): CA 45.362 45.362 45.699 -0.337 RESID 22 (G): H 8.405 8.405 8.460 -0.055 RESID 23 (N): N 119.618 119.618 118.727 0.891 RESID 23 (N): HA 5.847 5.847 5.840 0.007 RESID 23 (N): C 175.150 175.150 174.623 0.527 RESID 23 (N): CA 51.790 51.790 52.584 -0.794 RESID 23 (N): CB 38.741 38.741 40.819 -2.078 RESID 23 (N): H 8.086 8.086 8.520 -0.434 RESID 24 (Y): N 120.830 120.830 119.484 1.346 RESID 24 (Y): HA 5.226 5.226 5.333 -0.107 RESID 24 (Y): C 175.585 175.585 174.385 1.200 RESID 24 (Y): CA 58.125 58.125 57.078 1.047 RESID 24 (Y): CB 43.818 43.818 43.762 0.056 RESID 24 (Y): H 9.915 9.915 9.189 0.726 RESID 25 (I): N 116.462 116.462 114.188 2.274 RESID 25 (I): HA 5.042 5.042 4.996 0.046 RESID 25 (I): C 175.136 175.136 174.321 0.815 RESID 25 (I): CA 60.603 60.603 59.682 0.921 RESID 25 (I): CB 41.194 41.194 41.602 -0.408 RESID 25 (I): H 9.211 9.211 9.171 0.040 RESID 26 (I): N 124.301 124.301 122.992 1.309 RESID 26 (I): HA 4.964 4.964 5.156 -0.192 RESID 26 (I): C 174.761 174.761 174.745 0.016 RESID 26 (I): CA 60.592 60.592 60.268 0.324 RESID 26 (I): CB 41.053 41.053 40.494 0.559 RESID 26 (I): H 9.545 9.545 9.059 0.486 RESID 27 (Y): N 121.435 121.435 124.273 -2.838 RESID 27 (Y): HA 6.177 6.177 5.425 0.752 RESID 27 (Y): C 173.904 173.904 173.427 0.477 RESID 27 (Y): CA 54.623 54.623 55.422 -0.799 RESID 27 (Y): CB 41.781 41.781 41.147 0.634 RESID 27 (Y): H 9.380 9.380 9.193 0.187 RESID 28 (N): N 122.035 122.035 119.980 2.055 RESID 28 (N): HA 3.764 3.764 4.236 -0.472 RESID 28 (N): C 174.302 174.302 176.166 -1.864 RESID 28 (N): CA 55.126 55.126 53.284 1.842 RESID 28 (N): CB 41.406 41.406 39.381 2.025 RESID 28 (N): H 8.473 8.473 8.675 -0.202 RESID 29 (R): N 121.102 121.102 124.513 -3.411 RESID 29 (R): HA 3.844 3.844 4.156 -0.312 RESID 29 (R): C 173.572 173.572 176.634 -3.062 RESID 29 (R): CA 59.310 59.310 58.000 1.310 RESID 29 (R): CB 30.412 30.412 30.726 -0.314 RESID 29 (R): H 7.757 7.757 7.740 0.017 RESID 30 (V): N 118.325 118.325 117.107 1.218 RESID 30 (V): HA 3.929 3.929 4.264 -0.335 RESID 30 (V): C 176.163 176.163 175.332 0.831 RESID 30 (V): CA 62.580 62.580 61.249 1.331 RESID 30 (V): CB 30.309 30.309 32.794 -2.485 RESID 30 (V): H 8.960 8.960 7.836 1.124 RESID 31 (L): N 125.358 125.358 127.256 -1.898 RESID 31 (L): HA 4.467 4.467 4.285 0.182 RESID 31 (L): C 179.102 179.102 177.200 1.902 RESID 31 (L): CA 54.037 54.037 55.245 -1.208 RESID 31 (L): CB 45.624 45.624 41.955 3.669 RESID 31 (L): H 8.840 8.840 8.489 0.351 RESID 32 (S): N 116.871 116.871 114.973 1.898 RESID 32 (S): HA 5.351 5.351 4.972 0.379 RESID 32 (S): CA 57.278 57.278 54.914 2.364 RESID 32 (S): CB 62.111 62.111 64.397 -2.286 RESID 32 (S): H 9.279 9.279 8.072 1.207 RESID 33 (P): HA 3.854 3.854 4.275 -0.421 RESID 33 (P): C 175.113 175.113 177.373 -2.260 RESID 33 (P): CA 65.280 65.280 64.767 0.513 RESID 33 (P): CB 28.497 28.497 31.739 -3.242 RESID 34 (R): N 110.154 110.154 117.702 -7.548 RESID 34 (R): HA 4.466 4.466 4.148 0.318 RESID 34 (R): C 176.792 176.792 177.461 -0.669 RESID 34 (R): CA 54.474 54.474 56.558 -2.084 RESID 34 (R): CB 30.594 30.594 30.353 0.241 RESID 34 (R): H 7.229 7.229 7.760 -0.531 RESID 35 (G): N 110.075 110.075 104.370 5.705 RESID 35 (G): C 173.280 173.280 174.114 -0.834 RESID 35 (G): CA 46.991 46.991 44.973 2.018 RESID 35 (G): H 8.564 8.564 8.127 0.437 RESID 36 (E): N 116.756 116.756 118.811 -2.055 RESID 36 (E): HA 4.340 4.340 4.646 -0.306 RESID 36 (E): C 176.837 176.837 175.386 1.451 RESID 36 (E): CA 54.943 54.943 54.325 0.619 RESID 36 (E): CB 30.163 30.163 32.931 -2.768 RESID 36 (E): H 7.744 7.744 7.937 -0.193 RESID 37 (K): N 123.737 123.737 120.627 3.110 RESID 37 (K): HA 4.401 4.401 4.216 0.185 RESID 37 (K): C 176.061 176.061 175.920 0.141 RESID 37 (K): CA 56.873 56.873 57.160 -0.287 RESID 37 (K): CB 33.647 33.647 33.026 0.621 RESID 37 (K): H 8.646 8.646 8.532 0.114 RESID 38 (L): N 126.529 126.529 122.499 4.030 RESID 38 (L): HA 4.226 4.226 5.112 -0.886 RESID 38 (L): C 174.352 174.352 175.512 -1.160 RESID 38 (L): CA 53.322 53.322 53.771 -0.449 RESID 38 (L): CB 41.666 41.666 43.662 -1.996 RESID 38 (L): H 10.448 10.448 8.730 1.718 RESID 39 (A): N 126.895 126.895 125.575 1.320 RESID 39 (A): HA 5.227 5.227 5.354 -0.127 RESID 39 (A): C 178.749 178.749 175.908 2.841 RESID 39 (A): CA 50.226 50.226 49.614 0.612 RESID 39 (A): CB 21.509 21.509 22.803 -1.294 RESID 39 (A): H 8.758 8.758 9.262 -0.504 RESID 40 (L): N 126.597 126.597 123.772 2.825 RESID 40 (L): HA 4.337 4.337 4.483 -0.146 RESID 40 (L): C 178.329 178.329 176.375 1.954 RESID 40 (L): CA 56.886 56.886 55.932 0.954 RESID 40 (L): CB 43.309 43.309 42.339 0.970 RESID 40 (L): H 9.642 9.642 8.848 0.794 RESID 41 (T): N 126.452 126.452 125.924 0.528 RESID 41 (T): HA 4.914 4.914 5.231 -0.317 RESID 41 (T): C 172.464 172.464 173.575 -1.111 RESID 41 (T): CA 63.267 63.267 61.454 1.813 RESID 41 (T): CB 71.866 71.866 71.023 0.843 RESID 41 (T): H 9.790 9.790 9.213 0.577 RESID 42 (Y): N 130.518 130.518 129.703 0.815 RESID 42 (Y): HA 5.083 5.083 4.517 0.566 RESID 42 (Y): CA 53.910 53.910 57.988 -4.078 RESID 42 (Y): CB 39.107 39.107 39.424 -0.317 RESID 42 (Y): H 9.413 9.413 8.941 0.472 RESID 43 (P): HA 4.461 4.461 4.452 0.009 RESID 43 (P): CA 63.438 63.438 63.045 0.393 RESID 43 (P): CB 32.675 32.675 32.582 0.093 RESID 44 (G): C 171.689 171.689 173.411 -1.722 RESID 44 (G): CA 45.669 45.669 44.799 0.870 RESID 45 (R): N 113.951 113.951 117.197 -3.246 RESID 45 (R): HA 4.557 4.557 4.550 0.007 RESID 45 (R): C 175.167 175.167 174.071 1.096 RESID 45 (R): CA 54.144 54.144 54.519 -0.375 RESID 45 (R): CB 33.350 33.350 31.740 1.610 RESID 45 (R): H 6.426 6.426 7.367 -0.941 RESID 46 (Q): N 119.093 119.093 118.683 0.410 RESID 46 (Q): HA 4.423 4.423 4.310 0.113 RESID 46 (Q): C 177.310 177.310 176.974 0.336 RESID 46 (Q): CA 56.636 56.636 56.173 0.463 RESID 46 (Q): CB 30.478 30.478 29.320 1.158 RESID 46 (Q): H 8.684 8.684 8.440 0.244 RESID 47 (R): N 113.762 113.762 116.562 -2.800 RESID 47 (R): HA 3.511 3.511 4.000 -0.489 RESID 47 (R): C 174.095 174.095 175.037 -0.942 RESID 47 (R): CA 58.815 58.815 57.513 1.302 RESID 47 (R): CB 27.785 27.785 28.326 -0.541 RESID 47 (R): H 9.748 9.748 8.741 1.007 RESID 48 (T): N 114.684 114.684 114.424 0.260 RESID 48 (T): HA 4.906 4.906 4.732 0.174 RESID 48 (T): CA 60.152 60.152 59.972 0.180 RESID 48 (T): CB 72.019 72.019 71.236 0.783 RESID 48 (T): H 8.141 8.141 7.686 0.455 RESID 49 (P): HA 4.342 4.342 4.581 -0.239 RESID 49 (P): C 175.445 175.445 176.906 -1.461 RESID 49 (P): CA 64.097 64.097 62.881 1.216 RESID 49 (P): CB 32.827 32.827 32.011 0.816 RESID 50 (V): N 123.235 123.235 123.248 -0.013 RESID 50 (V): HA 3.916 3.916 3.936 -0.020 RESID 50 (V): C 174.498 174.498 176.070 -1.572 RESID 50 (V): CA 64.022 64.022 63.202 0.820 RESID 50 (V): CB 32.277 32.277 32.346 -0.069 RESID 50 (V): H 8.185 8.185 8.264 -0.079 RESID 51 (T): N 113.767 113.767 118.751 -4.984 RESID 51 (T): HA 5.340 5.340 4.958 0.382 RESID 51 (T): C 174.791 174.791 172.879 1.912 RESID 51 (T): CA 59.203 59.203 61.172 -1.969 RESID 51 (T): CB 72.699 72.699 71.910 0.788 RESID 51 (T): H 7.049 7.049 8.062 -1.013 RESID 52 (V): N 107.297 107.297 118.411 -11.114 RESID 52 (V): HA 5.502 5.502 5.421 0.081 RESID 52 (V): C 175.630 175.630 174.097 1.533 RESID 52 (V): CA 58.533 58.533 59.690 -1.157 RESID 52 (V): CB 34.843 34.843 34.241 0.602 RESID 52 (V): H 8.051 8.051 8.540 -0.489 RESID 53 (S): N 114.419 114.419 119.970 -5.551 RESID 53 (S): CB 64.703 64.703 65.609 -0.906 RESID 53 (S): H 8.648 8.648 8.755 -0.107 RESID 54 (P): HA 4.757 4.757 4.537 0.220 RESID 54 (P): C 177.708 177.708 176.402 1.306 RESID 54 (P): CA 63.398 63.398 63.598 -0.200 RESID 54 (P): CB 31.916 31.916 32.057 -0.141 RESID 55 (L): N 128.615 128.615 125.705 2.910 RESID 55 (L): HA 4.486 4.486 4.141 0.345 RESID 55 (L): C 178.618 178.618 176.466 2.152 RESID 55 (L): CA 56.290 56.290 55.886 0.404 RESID 55 (L): CB 43.540 43.540 41.779 1.761 RESID 55 (L): H 8.680 8.680 8.425 0.255 RESID 56 (D): N 126.056 126.056 126.569 -0.513 RESID 56 (D): HA 4.725 4.725 4.755 -0.029 RESID 56 (D): C 177.449 177.449 176.947 0.502 RESID 56 (D): CA 53.278 53.278 54.108 -0.830 RESID 56 (D): CB 41.006 41.006 43.405 -2.399 RESID 56 (D): H 9.686 9.686 9.588 0.098 RESID 57 (G): N 109.161 109.161 110.325 -1.164 RESID 57 (G): C 174.411 174.411 174.894 -0.483 RESID 57 (G): CA 46.036 46.036 45.745 0.291 RESID 57 (G): H 8.138 8.138 8.626 -0.488 RESID 58 (S): N 116.057 116.057 114.667 1.390 RESID 58 (S): HA 4.311 4.311 4.388 -0.077 RESID 58 (S): C 177.216 177.216 176.151 1.065 RESID 58 (S): CA 58.466 58.466 57.541 0.924 RESID 58 (S): CB 64.620 64.620 65.131 -0.511 RESID 58 (S): H 8.162 8.162 7.418 0.744 RESID 59 (S): N 119.805 119.805 115.172 4.633 RESID 59 (S): HA 4.041 4.041 4.060 -0.019 RESID 59 (S): C 176.656 176.656 175.609 1.047 RESID 59 (S): CA 61.602 61.602 60.599 1.003 RESID 59 (S): CB 62.661 62.661 62.769 -0.108 RESID 59 (S): H 9.019 9.019 8.869 0.150 RESID 60 (E): N 118.614 118.614 119.335 -0.721 RESID 60 (E): HA 4.241 4.241 4.212 0.029 RESID 60 (E): C 177.218 177.218 176.733 0.485 RESID 60 (E): CA 59.511 59.511 56.716 2.795 RESID 60 (E): CB 27.719 27.719 29.939 -2.220 RESID 60 (E): H 8.519 8.519 7.649 0.870 RESID 61 (Q): N 118.739 118.739 117.776 0.963 RESID 61 (Q): HA 5.161 5.161 5.103 0.058 RESID 61 (Q): C 173.161 173.161 175.779 -2.618 RESID 61 (Q): CA 54.258 54.258 55.314 -1.056 RESID 61 (Q): CB 27.939 27.939 31.662 -3.723 RESID 61 (Q): H 7.666 7.666 7.847 -0.181 RESID 62 (A): N 122.479 122.479 123.078 -0.599 RESID 62 (A): HA 5.068 5.068 4.476 0.592 RESID 62 (A): C 176.567 176.567 175.571 0.996 RESID 62 (A): CA 51.141 51.141 51.970 -0.829 RESID 62 (A): CB 20.693 20.693 20.500 0.193 RESID 62 (A): H 7.228 7.228 7.773 -0.545 RESID 63 (W): N 124.886 124.886 121.093 3.793 RESID 63 (W): HA 4.960 4.960 5.522 -0.562 RESID 63 (W): C 174.271 174.271 175.505 -1.234 RESID 63 (W): CA 55.876 55.876 55.938 -0.062 RESID 63 (W): CB 32.019 32.019 33.708 -1.689 RESID 63 (W): H 9.568 9.568 9.159 0.409 RESID 64 (I): N 122.573 122.573 114.971 7.602 RESID 64 (I): HA 4.716 4.716 5.394 -0.678 RESID 64 (I): C 177.143 177.143 174.259 2.884 RESID 64 (I): CA 61.031 61.031 59.461 1.570 RESID 64 (I): CB 40.329 40.329 41.976 -1.647 RESID 64 (I): H 10.260 10.260 9.238 1.022 RESID 65 (L): N 132.354 132.354 123.481 8.873 RESID 65 (L): HA 5.500 5.500 5.234 0.266 RESID 65 (L): C 177.014 177.014 176.082 0.932 RESID 65 (L): CA 54.239 54.239 53.426 0.813 RESID 65 (L): CB 42.436 42.436 43.921 -1.485 RESID 65 (L): H 9.424 9.424 9.095 0.329 RESID 66 (R): N 120.491 120.491 122.594 -2.103 RESID 66 (R): HA 4.870 4.870 4.957 -0.087 RESID 66 (R): C 175.205 175.205 175.112 0.093 RESID 66 (R): CA 54.930 54.930 53.830 1.100 RESID 66 (R): CB 32.930 32.930 33.221 -0.291 RESID 66 (R): H 8.395 8.395 8.774 -0.379 RESID 67 (S): N 119.783 119.783 119.701 0.082 RESID 67 (S): HA 3.068 3.068 3.658 -0.590 RESID 67 (S): C 174.554 174.554 173.535 1.019 RESID 67 (S): CA 58.564 58.564 59.121 -0.557 RESID 67 (S): CB 62.516 62.516 63.324 -0.808 RESID 67 (S): H 8.571 8.571 8.852 -0.281 RESID 68 (Y): N 130.761 130.761 126.836 3.925 RESID 68 (Y): HA 4.442 4.442 4.600 -0.158 RESID 68 (Y): C 174.497 174.497 174.390 0.107 RESID 68 (Y): CA 59.703 59.703 58.862 0.841 RESID 68 (Y): CB 39.136 39.136 41.501 -2.365 RESID 68 (Y): H 8.524 8.524 8.345 0.179 RESID 69 (D): N 116.748 116.748 118.618 -1.870 RESID 69 (D): HA 4.585 4.585 4.794 -0.209 RESID 69 (D): C 176.343 176.343 175.272 1.071 RESID 69 (D): CA 52.870 52.870 53.760 -0.890 RESID 69 (D): CB 41.874 41.874 41.760 0.114 RESID 69 (D): H 6.988 6.988 7.944 -0.956 RESID 70 (S): N 123.125 123.125 121.882 1.243 RESID 70 (S): HA 4.256 4.256 4.096 0.160 RESID 70 (S): C 177.052 177.052 175.992 1.060 RESID 70 (S): CA 60.839 60.839 60.441 0.399 RESID 70 (S): CB 62.553 62.553 63.179 -0.626 RESID 70 (S): H 8.754 8.754 8.447 0.307 RESID 71 (N): N 119.889 119.889 120.904 -1.015 RESID 71 (N): HA 4.536 4.536 4.597 -0.061 RESID 71 (N): C 176.267 176.267 176.276 -0.009 RESID 71 (N): CA 55.799 55.799 55.374 0.425 RESID 71 (N): CB 38.577 38.577 38.530 0.047 RESID 71 (N): H 8.314 8.314 8.222 0.092 RESID 72 (S): N 112.068 112.068 112.963 -0.895 RESID 72 (S): HA 4.540 4.540 4.679 -0.139 RESID 72 (S): C 173.732 173.732 173.357 0.375 RESID 72 (S): CA 57.751 57.751 57.950 -0.199 RESID 72 (S): CB 63.985 63.985 64.252 -0.268 RESID 72 (S): H 7.520 7.520 7.732 -0.212 RESID 73 (N): N 117.412 117.412 119.651 -2.239 RESID 73 (N): HA 4.476 4.476 4.402 0.074 RESID 73 (N): C 173.430 173.430 173.559 -0.129 RESID 73 (N): CA 54.537 54.537 54.262 0.275 RESID 73 (N): CB 37.089 37.089 37.754 -0.665 RESID 73 (N): H 7.881 7.881 7.882 -0.001 RESID 74 (T): N 103.610 103.610 109.108 -5.498 RESID 74 (T): HA 5.507 5.507 5.428 0.079 RESID 74 (T): C 177.237 177.237 174.062 3.175 RESID 74 (T): CA 59.633 59.633 61.225 -1.592 RESID 74 (T): CB 72.103 72.103 70.471 1.632 RESID 74 (T): H 7.727 7.727 7.750 -0.023 RESID 75 (W): N 124.666 124.666 122.649 2.017 RESID 75 (W): HA 5.170 5.170 5.430 -0.260 RESID 75 (W): C 176.062 176.062 175.234 0.828 RESID 75 (W): CA 57.663 57.663 56.731 0.932 RESID 75 (W): CB 33.213 33.213 34.112 -0.899 RESID 75 (W): H 9.409 9.409 9.445 -0.036 RESID 76 (T): N 110.767 110.767 110.952 -0.185 RESID 76 (T): HA 5.092 5.092 4.976 0.116 RESID 76 (T): C 174.551 174.551 173.443 1.108 RESID 76 (T): CA 60.584 60.584 60.516 0.068 RESID 76 (T): CB 71.472 71.472 71.759 -0.287 RESID 76 (T): H 9.430 9.430 9.425 0.005 RESID 77 (I): N 121.419 121.419 123.230 -1.811 RESID 77 (I): HA 5.065 5.065 5.273 -0.208 RESID 77 (I): C 176.155 176.155 174.887 1.268 RESID 77 (I): CA 61.926 61.926 60.499 1.427 RESID 77 (I): CB 40.811 40.811 41.264 -0.453 RESID 77 (I): H 9.196 9.196 9.019 0.177 RESID 78 (S): N 121.963 121.963 121.336 0.627 RESID 78 (S): HA 5.584 5.584 5.300 0.284 RESID 78 (S): CA 55.733 55.733 55.711 0.022 RESID 78 (S): CB 65.891 65.891 66.002 -0.111 RESID 78 (S): H 9.133 9.133 8.463 0.670 RESID 79 (P): HA 3.814 3.814 4.111 -0.297 RESID 79 (P): C 178.105 178.105 177.293 0.812 RESID 79 (P): CA 62.746 62.746 62.104 0.642 RESID 79 (P): CB 30.216 30.216 31.740 -1.524 RESID 80 (V): N 121.939 121.939 123.428 -1.489 RESID 80 (V): HA 3.559 3.559 3.643 -0.083 RESID 80 (V): C 177.678 177.678 177.341 0.337 RESID 80 (V): CA 66.091 66.091 65.209 0.882 RESID 80 (V): CB 31.550 31.550 31.265 0.285 RESID 80 (V): H 7.345 7.345 8.389 -1.044 RESID 81 (G): N 104.563 104.563 106.024 -1.461 RESID 81 (G): C 174.942 174.942 174.705 0.237 RESID 81 (G): CA 45.103 45.103 45.508 -0.405 RESID 81 (G): H 8.945 8.945 7.599 1.346 RESID 82 (S): N 111.874 111.874 115.418 -3.544 RESID 82 (S): HA 4.619 4.619 4.953 -0.334 RESID 82 (S): CA 55.607 55.607 56.384 -0.777 RESID 82 (S): CB 62.293 62.293 63.240 -0.947 RESID 82 (S): H 6.959 6.959 7.214 -0.255 RESID 83 (P): HA 4.329 4.329 4.363 -0.034 RESID 83 (P): C 176.569 176.569 177.168 -0.599 RESID 83 (P): CA 65.265 65.265 64.515 0.750 RESID 83 (P): CB 32.753 32.753 31.838 0.915 RESID 84 (N): N 116.421 116.421 113.000 3.421 RESID 84 (N): HA 4.982 4.982 4.518 0.464 RESID 84 (N): C 175.953 175.953 175.370 0.583 RESID 84 (N): CA 52.887 52.887 54.630 -1.743 RESID 84 (N): CB 38.821 38.821 38.249 0.572 RESID 84 (N): H 8.489 8.489 8.446 0.043 RESID 85 (S): N 114.678 114.678 114.272 0.406 RESID 85 (S): HA 4.613 4.613 4.971 -0.358 RESID 85 (S): C 172.917 172.917 172.235 0.682 RESID 85 (S): CA 59.267 59.267 57.816 1.451 RESID 85 (S): CB 64.480 64.480 67.243 -2.763 RESID 85 (S): H 7.982 7.982 7.713 0.269 RESID 86 (Q): N 118.988 118.988 117.658 1.330 RESID 86 (Q): HA 5.451 5.451 5.257 0.194 RESID 86 (Q): C 179.177 179.177 174.679 4.498 RESID 86 (Q): CA 54.365 54.365 53.997 0.368 RESID 86 (Q): CB 34.650 34.650 32.755 1.895 RESID 86 (Q): H 9.414 9.414 9.246 0.168 RESID 87 (I): N 119.732 119.732 120.807 -1.075 RESID 87 (I): HA 4.634 4.634 4.855 -0.221 RESID 87 (I): C 176.507 176.507 177.017 -0.510 RESID 87 (I): CA 63.494 63.494 61.855 1.639 RESID 87 (I): CB 38.268 38.268 38.234 0.034 RESID 87 (I): H 8.863 8.863 8.816 0.047 RESID 88 (G): N 118.300 118.300 114.014 4.286 RESID 88 (G): C 170.546 170.546 172.454 -1.908 RESID 88 (G): CA 43.391 43.391 44.380 -0.989 RESID 88 (G): H 9.739 9.739 9.011 0.728 RESID 89 (W): N 126.107 126.107 121.730 4.377 RESID 89 (W): HA 4.512 4.512 4.897 -0.385 RESID 89 (W): C 176.074 176.074 176.820 -0.746 RESID 89 (W): CA 56.162 56.162 57.978 -1.816 RESID 89 (W): CB 30.349 30.349 31.118 -0.769 RESID 89 (W): H 9.872 9.872 8.514 1.358 RESID 90 (G): N 115.792 115.792 108.213 7.579 RESID 90 (G): C 174.246 174.246 173.317 0.929 RESID 90 (G): CA 45.360 45.360 44.318 1.042 RESID 90 (G): H 8.953 8.953 8.524 0.429 RESID 91 (A): N 123.941 123.941 121.039 2.902 RESID 91 (A): HA 4.231 4.231 3.709 0.522 RESID 91 (A): C 178.553 178.553 177.323 1.230 RESID 91 (A): CA 53.493 53.493 53.315 0.178 RESID 91 (A): CB 18.327 18.327 16.994 1.333 RESID 91 (A): H 8.361 8.361 8.062 0.299 RESID 92 (G): N 109.115 109.115 106.047 3.068 RESID 92 (G): C 174.443 174.443 174.003 0.440 RESID 92 (G): CA 45.222 45.222 44.188 1.034 RESID 92 (G): H 8.814 8.814 8.402 0.412 RESID 93 (N): N 114.247 114.247 115.920 -1.673 RESID 93 (N): HA 4.417 4.417 4.930 -0.513 RESID 93 (N): C 172.621 172.621 173.536 -0.915 RESID 93 (N): CA 55.183 55.183 53.802 1.381 RESID 93 (N): CB 36.270 36.270 37.756 -1.486 RESID 93 (N): H 8.623 8.623 8.674 -0.051 RESID 94 (V): N 112.572 112.572 112.254 0.318 RESID 94 (V): HA 5.100 5.100 4.572 0.528 RESID 94 (V): CA 56.702 56.702 58.139 -1.437 RESID 94 (V): CB 34.101 34.101 34.671 -0.570 RESID 94 (V): H 6.953 6.953 7.626 -0.673 RESID 95 (P): HA 4.885 4.885 5.094 -0.209 RESID 95 (P): C 176.117 176.117 175.850 0.267 RESID 95 (P): CA 61.249 61.249 62.004 -0.755 RESID 95 (P): CB 30.763 30.763 32.111 -1.348 RESID 96 (V): N 113.170 113.170 116.176 -3.006 RESID 96 (V): HA 4.724 4.724 4.889 -0.165 RESID 96 (V): C 173.693 173.693 174.493 -0.800 RESID 96 (V): CA 58.947 58.947 58.852 0.095 RESID 96 (V): CB 37.392 37.392 35.577 1.815 RESID 96 (V): H 8.228 8.228 9.035 -0.807 RESID 97 (V): N 122.149 122.149 121.335 0.814 RESID 97 (V): HA 4.662 4.662 4.376 0.286 RESID 97 (V): C 174.817 174.817 174.724 0.093 RESID 97 (V): CA 63.524 63.524 63.240 0.284 RESID 97 (V): CB 31.364 31.364 30.878 0.486 RESID 97 (V): H 8.900 8.900 8.000 0.900 RESID 98 (L): N 129.879 129.879 128.974 0.905 RESID 98 (L): HA 5.052 5.052 5.003 0.049 RESID 98 (L): CA 52.739 52.739 51.636 1.103 RESID 98 (L): CB 46.171 46.171 46.541 -0.370 RESID 98 (L): H 9.327 9.327 9.147 0.180 RESID 99 (P): HA 4.774 4.774 4.667 0.107 RESID 99 (P): CA 61.511 61.511 62.027 -0.516 RESID 99 (P): CB 30.469 30.469 31.244 -0.775 RESID 100 (P): HA 3.943 3.943 4.740 -0.797 RESID 100 (P): C 177.238 177.238 175.710 1.528 RESID 100 (P): CA 63.927 63.927 63.338 0.589 RESID 100 (P): CB 32.376 32.376 32.246 0.130 RESID 101 (N): N 118.409 118.409 122.541 -4.132 RESID 101 (N): HA 4.476 4.476 4.650 -0.174 RESID 101 (N): C 170.708 170.708 174.407 -3.699 RESID 101 (N): CA 53.024 53.024 54.167 -1.143 RESID 101 (N): CB 37.551 37.551 39.375 -1.824 RESID 101 (N): H 6.971 6.971 8.660 -1.689 RESID 102 (N): N 112.776 112.776 116.894 -4.118 RESID 102 (N): HA 3.787 3.787 4.661 -0.874 RESID 102 (N): C 173.806 173.806 173.363 0.443 RESID 102 (N): CA 54.087 54.087 52.992 1.095 RESID 102 (N): CB 37.185 37.185 39.702 -2.517 RESID 102 (N): H 7.970 7.970 7.760 0.210 RESID 103 (Y): N 119.975 119.975 120.729 -0.754 RESID 103 (Y): HA 4.543 4.543 4.223 0.320 RESID 103 (Y): C 175.661 175.661 175.026 0.635 RESID 103 (Y): CA 57.839 57.839 58.298 -0.459 RESID 103 (Y): CB 38.096 38.096 37.852 0.244 RESID 103 (Y): H 7.765 7.765 7.354 0.411 RESID 104 (V): N 115.353 115.353 116.834 -1.481 RESID 104 (V): HA 5.177 5.177 4.693 0.484 RESID 104 (V): C 172.244 172.244 173.521 -1.277 RESID 104 (V): CA 57.607 57.607 59.161 -1.554 RESID 104 (V): CB 35.973 35.973 34.941 1.032 RESID 104 (V): H 7.325 7.325 7.604 -0.279 RESID 105 (W): N 118.723 118.723 119.149 -0.426 RESID 105 (W): HA 4.827 4.827 5.066 -0.239 RESID 105 (W): C 175.772 175.772 175.463 0.309 RESID 105 (W): CA 54.765 54.765 55.689 -0.924 RESID 105 (W): CB 32.498 32.498 33.367 -0.869 RESID 105 (W): H 8.835 8.835 8.987 -0.152 RESID 106 (T): N 121.468 121.468 118.263 3.205 RESID 106 (T): HA 4.883 4.883 5.312 -0.429 RESID 106 (T): C 174.459 174.459 173.749 0.710 RESID 106 (T): CA 62.125 62.125 62.248 -0.123 RESID 106 (T): CB 69.467 69.467 70.183 -0.716 RESID 106 (T): H 9.571 9.571 9.173 0.398 RESID 107 (L): N 127.098 127.098 127.757 -0.659 RESID 107 (L): HA 4.822 4.822 5.135 -0.313 RESID 107 (L): C 175.229 175.229 176.518 -1.289 RESID 107 (L): CA 53.582 53.582 53.478 0.104 RESID 107 (L): CB 41.399 41.399 42.468 -1.069 RESID 107 (L): H 7.619 7.619 8.226 -0.607 RESID 108 (T): N 119.647 119.647 121.837 -2.190 RESID 108 (T): HA 4.386 4.386 4.554 -0.168 RESID 108 (T): C 173.286 173.286 173.391 -0.105 RESID 108 (T): CA 62.217 62.217 61.336 0.881 RESID 108 (T): CB 70.076 70.076 69.547 0.529 RESID 108 (T): H 8.068 8.068 8.633 -0.565 RESID 109 (L): N 130.409 130.409 130.948 -0.539 RESID 109 (L): HA 3.510 3.510 3.880 -0.370 RESID 109 (L): C 175.179 175.179 176.356 -1.177 RESID 109 (L): CA 55.277 55.277 54.963 0.314 RESID 109 (L): CB 40.598 40.598 42.967 -2.369 RESID 109 (L): H 8.900 8.900 8.711 0.189 RESID 110 (T): N 120.205 120.205 115.957 4.248 RESID 110 (T): HA 4.894 4.894 4.641 0.253 RESID 110 (T): C 176.376 176.376 175.226 1.150 RESID 110 (T): CA 60.103 60.103 60.698 -0.595 RESID 110 (T): CB 72.953 72.953 70.701 2.252 RESID 110 (T): H 7.665 7.665 8.412 -0.747 RESID 111 (S): N 117.022 117.022 113.867 3.155 RESID 111 (S): HA 4.190 4.190 4.257 -0.067 RESID 111 (S): C 174.720 174.720 175.089 -0.369 RESID 111 (S): CA 60.745 60.745 59.593 1.152 RESID 111 (S): CB 62.659 62.659 62.763 -0.104 RESID 111 (S): H 9.133 9.133 8.515 0.618 RESID 112 (G): N 107.314 107.314 106.347 0.967 RESID 112 (G): C 172.942 172.942 172.948 -0.006 RESID 112 (G): CA 44.142 44.142 45.120 -0.978 RESID 112 (G): H 8.239 8.239 7.439 0.800 RESID 113 (G): N 105.588 105.588 107.094 -1.506 RESID 113 (G): C 175.795 175.795 171.354 4.441 RESID 113 (G): CA 42.724 42.724 45.759 -3.035 RESID 113 (G): H 7.433 7.433 7.400 0.033 RESID 114 (Y): N 121.585 121.585 117.287 4.298 RESID 114 (Y): HA 4.842 4.842 5.117 -0.275 RESID 114 (Y): C 175.587 175.587 174.384 1.203 RESID 114 (Y): CA 61.238 61.238 56.516 4.723 RESID 114 (Y): CB 38.793 38.793 43.345 -4.552 RESID 114 (Y): H 9.691 9.691 8.758 0.933 RESID 115 (N): N 123.303 123.303 117.210 6.093 RESID 115 (N): HA 5.075 5.075 5.245 -0.170 RESID 115 (N): C 174.239 174.239 173.189 1.050 RESID 115 (N): CA 51.065 51.065 52.744 -1.679 RESID 115 (N): CB 40.542 40.542 43.212 -2.670 RESID 115 (N): H 9.363 9.363 8.496 0.867 RESID 116 (I): N 130.562 130.562 120.972 9.590 RESID 116 (I): HA 4.236 4.236 4.573 -0.337 RESID 116 (I): C 173.936 173.936 173.788 0.148 RESID 116 (I): CA 62.066 62.066 60.183 1.883 RESID 116 (I): CB 37.326 37.326 39.079 -1.753 RESID 116 (I): H 9.468 9.468 8.765 0.703 RESID 117 (Q): N 121.811 121.811 124.287 -2.476 RESID 117 (Q): HA 5.870 5.870 4.737 1.133 RESID 117 (Q): C 177.747 177.747 174.616 3.131 RESID 117 (Q): CA 53.156 53.156 53.536 -0.380 RESID 117 (Q): CB 37.420 37.420 33.660 3.760 RESID 117 (Q): H 8.836 8.836 8.642 0.194 RESID 118 (D): N 116.489 116.489 120.542 -4.053 RESID 118 (D): HA 4.827 4.827 4.488 0.339 RESID 118 (D): C 178.434 178.434 177.661 0.773 RESID 118 (D): CA 54.701 54.701 54.444 0.257 RESID 118 (D): CB 39.993 39.993 41.175 -1.182 RESID 118 (D): H 9.492 9.492 8.337 1.155 RESID 119 (G): N 113.761 113.761 106.388 7.373 RESID 119 (G): C 174.130 174.130 175.308 -1.178 RESID 119 (G): CA 46.711 46.711 46.994 -0.283 RESID 119 (G): H 10.193 10.193 8.749 1.444 RESID 120 (K): N 114.165 114.165 118.180 -4.015 RESID 120 (K): HA 4.346 4.346 4.406 -0.060 RESID 120 (K): C 175.032 175.032 175.815 -0.783 RESID 120 (K): CA 55.737 55.737 55.757 -0.020 RESID 120 (K): CB 32.698 32.698 32.941 -0.243 RESID 120 (K): H 6.552 6.552 7.803 -1.251 RESID 121 (R): N 116.377 116.377 115.966 0.411 RESID 121 (R): HA 3.562 3.562 4.194 -0.632 RESID 121 (R): C 175.048 175.048 176.845 -1.797 RESID 121 (R): CA 58.164 58.164 57.201 0.963 RESID 121 (R): CB 26.672 26.672 27.454 -0.782 RESID 121 (R): H 7.608 7.608 7.836 -0.228 RESID 122 (T): N 113.874 113.874 111.026 2.848 RESID 122 (T): HA 4.518 4.518 4.207 0.311 RESID 122 (T): C 175.283 175.283 174.621 0.662 RESID 122 (T): CA 62.744 62.744 64.075 -1.331 RESID 122 (T): CB 71.739 71.739 69.519 2.220 RESID 122 (T): H 11.293 11.293 8.219 3.074 RESID 123 (V): N 118.928 118.928 113.896 5.032 RESID 123 (V): HA 4.786 4.786 4.844 -0.058 RESID 123 (V): C 174.592 174.592 173.536 1.056 RESID 123 (V): CA 60.369 60.369 59.549 0.820 RESID 123 (V): CB 37.229 37.229 34.750 2.479 RESID 123 (V): H 8.265 8.265 8.197 0.068 RESID 124 (S): N 112.714 112.714 113.812 -1.098 RESID 124 (S): HA 5.812 5.812 5.021 0.791 RESID 124 (S): C 175.334 175.334 173.375 1.959 RESID 124 (S): CA 57.979 57.979 57.232 0.747 RESID 124 (S): CB 67.321 67.321 65.585 1.736 RESID 124 (S): H 9.127 9.127 8.707 0.420 RESID 125 (W): N 125.209 125.209 124.332 0.877 RESID 125 (W): HA 5.627 5.627 5.103 0.524 RESID 125 (W): C 178.008 178.008 177.131 0.877 RESID 125 (W): CA 55.392 55.392 56.506 -1.114 RESID 125 (W): CB 29.926 29.926 28.645 1.281 RESID 125 (W): H 8.887 8.887 8.686 0.201 RESID 126 (S): N 119.520 119.520 117.288 2.232 RESID 126 (S): HA 5.432 5.432 5.299 0.133 RESID 126 (S): C 171.577 171.577 172.853 -1.276 RESID 126 (S): CA 58.607 58.607 57.449 1.158 RESID 126 (S): CB 66.261 66.261 66.923 -0.662 RESID 126 (S): H 9.869 9.869 9.305 0.564 RESID 127 (L): N 113.677 113.677 118.939 -5.262 RESID 127 (L): HA 5.130 5.130 4.626 0.504 RESID 127 (L): C 176.487 176.487 175.862 0.625 RESID 127 (L): CA 52.512 52.512 52.655 -0.143 RESID 127 (L): CB 43.580 43.580 44.308 -0.728 RESID 127 (L): H 6.534 6.534 8.411 -1.877 RESID 128 (N): N 121.694 121.694 116.359 5.335 RESID 128 (N): HA 4.660 4.660 4.832 -0.172 RESID 128 (N): C 175.425 175.425 175.255 0.170 RESID 128 (N): CA 55.952 55.952 54.162 1.790 RESID 128 (N): CB 39.232 39.232 40.955 -1.723 RESID 128 (N): H 8.680 8.680 9.188 -0.508 RESID 129 (N): N 118.808 118.808 116.944 1.864 RESID 129 (N): HA 4.986 4.986 4.903 0.083 RESID 129 (N): C 175.767 175.767 175.051 0.716 RESID 129 (N): CA 54.061 54.061 52.944 1.117 RESID 129 (N): CB 41.171 41.171 41.554 -0.383 RESID 129 (N): H 10.684 10.684 8.663 2.021 RESID 130 (A): N 127.747 127.747 122.177 5.570 RESID 130 (A): HA 3.556 3.556 4.001 -0.445 RESID 130 (A): C 172.520 172.520 175.694 -3.174 RESID 130 (A): CA 52.587 52.587 52.974 -0.387 RESID 130 (A): CB 16.178 16.178 17.619 -1.440 RESID 130 (A): H 10.346 10.346 8.617 1.729 RESID 131 (T): N 105.530 105.530 108.092 -2.562 RESID 131 (T): HA 4.446 4.446 4.340 0.106 RESID 131 (T): C 173.606 173.606 175.426 -1.820 RESID 131 (T): CA 58.311 58.311 60.492 -2.181 RESID 131 (T): CB 71.614 71.614 69.937 1.677 RESID 131 (T): H 7.048 7.048 7.516 -0.468 RESID 132 (A): N 121.772 121.772 123.906 -2.134 RESID 132 (A): HA 3.730 3.730 3.946 -0.216 RESID 132 (A): C 178.759 178.759 178.321 0.438 RESID 132 (A): CA 54.238 54.238 53.107 1.131 RESID 132 (A): CB 18.371 18.371 18.726 -0.355 RESID 132 (A): H 8.932 8.932 8.699 0.233 RESID 133 (G): N 113.923 113.923 112.457 1.466 RESID 133 (G): C 173.425 173.425 174.270 -0.845 RESID 133 (G): CA 45.223 45.223 44.807 0.416 RESID 133 (G): H 8.961 8.961 8.742 0.219 RESID 134 (E): N 123.206 123.206 121.809 1.397 RESID 134 (E): HA 3.954 3.954 4.276 -0.322 RESID 134 (E): C 176.144 176.144 176.392 -0.248 RESID 134 (E): CA 57.261 57.261 56.147 1.114 RESID 134 (E): CB 31.079 31.079 30.756 0.323 RESID 134 (E): H 7.582 7.582 7.609 -0.027 RESID 135 (E): N 121.970 121.970 126.010 -4.040 RESID 135 (E): HA 4.319 4.319 4.364 -0.045 RESID 135 (E): C 175.674 175.674 176.336 -0.662 RESID 135 (E): CA 55.936 55.936 56.638 -0.702 RESID 135 (E): CB 28.741 28.741 30.090 -1.349 RESID 135 (E): H 8.257 8.257 8.614 -0.357 RESID 136 (V): N 123.620 123.620 125.533 -1.913 RESID 136 (V): HA 3.692 3.692 3.882 -0.190 RESID 136 (V): C 173.701 173.701 174.889 -1.188 RESID 136 (V): CA 63.687 63.687 62.844 0.843 RESID 136 (V): CB 31.940 31.940 32.523 -0.583 RESID 136 (V): H 7.217 7.217 8.005 -0.788 RESID 137 (S): N 118.884 118.884 120.900 -2.016 RESID 137 (S): HA 4.893 4.893 4.857 0.036 RESID 137 (S): C 173.718 173.718 173.002 0.716 RESID 137 (S): CA 57.808 57.808 56.872 0.936 RESID 137 (S): CB 64.943 64.943 66.693 -1.750 RESID 137 (S): H 8.474 8.474 8.594 -0.120 RESID 138 (I): N 124.104 124.104 120.282 3.822 RESID 138 (I): HA 4.133 4.133 5.106 -0.973 RESID 138 (I): C 176.077 176.077 175.826 0.251 RESID 138 (I): CA 61.039 61.039 59.873 1.166 RESID 138 (I): CB 38.718 38.718 41.511 -2.793 RESID 138 (I): H 7.932 7.932 8.581 -0.649 RESID 139 (G): N 115.613 115.613 112.791 2.822 RESID 139 (G): C 171.871 171.871 172.175 -0.304 RESID 139 (G): CA 47.216 47.216 45.543 1.673 RESID 139 (G): H 8.505 8.505 8.672 -0.167 RESID 140 (A): N 128.898 128.898 123.102 5.796 RESID 140 (A): HA 4.372 4.372 4.302 0.070 RESID 140 (A): C 177.939 177.939 177.501 0.438 RESID 140 (A): CA 52.665 52.665 52.109 0.556 RESID 140 (A): CB 19.190 19.190 19.389 -0.199 RESID 140 (A): H 8.520 8.520 8.334 0.186 RESID 141 (D): N 120.771 120.771 119.033 1.738 RESID 141 (D): HA 4.580 4.580 4.416 0.164 RESID 141 (D): C 175.295 175.295 175.831 -0.536 RESID 141 (D): CA 53.658 53.658 54.288 -0.630 RESID 141 (D): CB 40.514 40.514 41.569 -1.055 RESID 141 (D): H 8.516 8.516 8.364 0.152 RESID 142 (A): N 125.510 125.510 123.304 2.206 RESID 142 (A): HA 4.488 4.488 4.567 -0.079 RESID 142 (A): C 177.697 177.697 177.814 -0.117 RESID 142 (A): CA 51.905 51.905 51.387 0.518 RESID 142 (A): CB 21.518 21.518 21.881 -0.363 RESID 142 (A): H 7.859 7.859 8.272 -0.413 RESID 143 (T): N 118.345 118.345 117.339 1.006 RESID 143 (T): HA 3.700 3.700 4.032 -0.332 RESID 143 (T): C 175.422 175.422 174.781 0.641 RESID 143 (T): CA 64.609 64.609 64.598 0.011 RESID 143 (T): CB 69.243 69.243 69.046 0.197 RESID 143 (T): H 8.256 8.256 8.777 -0.521 RESID 144 (F): N 118.570 118.570 113.566 5.004 RESID 144 (F): HA 4.318 4.318 4.683 -0.365 RESID 144 (F): C 176.217 176.217 174.780 1.437 RESID 144 (F): CA 61.381 61.381 57.126 4.255 RESID 144 (F): CB 39.462 39.462 40.301 -0.839 RESID 144 (F): H 8.717 8.717 7.512 1.205 RESID 145 (S): N 113.661 113.661 112.485 1.176 RESID 145 (S): HA 4.850 4.850 4.333 0.517 RESID 145 (S): C 176.622 176.622 174.421 2.201 RESID 145 (S): CA 59.453 59.453 57.521 1.932 RESID 145 (S): CB 62.390 62.390 64.073 -1.683 RESID 145 (S): H 8.676 8.676 7.028 1.648 RESID 146 (G): N 109.232 109.232 108.976 0.256 RESID 146 (G): C 174.279 174.279 172.224 2.055 RESID 146 (G): CA 44.879 44.879 44.760 0.119 RESID 146 (G): H 7.458 7.458 7.801 -0.343 RESID 147 (R): N 123.018 123.018 116.992 6.026 RESID 147 (R): HA 5.432 5.432 4.694 0.738 RESID 147 (R): C 173.815 173.815 173.528 0.287 RESID 147 (R): CA 52.273 52.273 54.518 -2.245 RESID 147 (R): CB 32.740 32.740 33.095 -0.355 RESID 147 (R): H 7.569 7.569 7.233 0.336 RESID 148 (W): N 118.416 118.416 118.481 -0.065 RESID 148 (W): HA 4.831 4.831 5.163 -0.332 RESID 148 (W): C 174.346 174.346 174.629 -0.283 RESID 148 (W): CA 55.649 55.649 56.756 -1.107 RESID 148 (W): CB 31.991 31.991 33.194 -1.204 RESID 148 (W): H 8.710 8.710 9.115 -0.405 RESID 149 (V): N 125.860 125.860 118.377 7.483 RESID 149 (V): HA 4.119 4.119 4.485 -0.366 RESID 149 (V): C 173.558 173.558 174.096 -0.538 RESID 149 (V): CA 61.708 61.708 61.078 0.630 RESID 149 (V): CB 32.459 32.459 35.210 -2.751 RESID 149 (V): H 9.694 9.694 8.934 0.760 RESID 150 (I): N 125.094 125.094 124.098 0.996 RESID 150 (I): HA 4.834 4.834 4.991 -0.157 RESID 150 (I): C 175.551 175.551 175.120 0.431 RESID 150 (I): CA 60.985 60.985 59.569 1.416 RESID 150 (I): CB 38.754 38.754 41.043 -2.289 RESID 150 (I): H 7.745 7.745 8.205 -0.460 RESID 151 (E): N 126.812 126.812 123.276 3.536 RESID 151 (E): HA 4.865 4.865 4.853 0.012 RESID 151 (E): C 174.295 174.295 174.742 -0.447 RESID 151 (E): CA 54.687 54.687 54.748 -0.062 RESID 151 (E): CB 33.871 33.871 34.477 -0.606 RESID 151 (E): H 8.929 8.929 8.687 0.242 RESID 152 (K): N 126.748 126.748 124.062 2.686 RESID 152 (K): HA 3.836 3.836 4.036 -0.200 RESID 152 (K): C 176.297 176.297 175.789 0.508 RESID 152 (K): CA 57.492 57.492 55.842 1.650 RESID 152 (K): CB 33.304 33.304 33.037 0.267 RESID 152 (K): H 8.661 8.661 8.546 0.115 N HA C CA CB H RESID 3 (H): -0.686 ----- ----- -0.534 -1.192 -0.083 RESID 4 (H): 1.891 0.150 ----- -1.311 -0.790 -0.304 RESID 6 (H): ----- ----- ----- ----- -2.376 ----- RESID 10 (H): ----- ----- -2.459 -0.737 -1.046 ----- RESID 11 (S): -0.129 0.135 -0.982 -0.329 0.856 -0.319 RESID 12 (G): 1.014 ----- -0.904 -0.574 ----- -0.068 RESID 13 (D): 0.351 0.076 -0.880 -1.094 -0.420 0.302 RESID 14 (S): -0.893 0.277 ----- -1.020 0.739 0.487 RESID 15 (P): ----- 0.052 0.147 -0.218 0.125 ----- RESID 16 (A): 0.972 -0.117 0.349 0.196 -0.038 -0.103 RESID 17 (V): 1.291 -0.121 0.620 0.265 0.578 0.362 RESID 18 (T): 2.112 -0.082 1.306 -0.029 0.085 -0.076 RESID 19 (L): 2.439 -0.242 -0.176 1.309 -0.553 -0.443 RESID 20 (S): -3.409 0.000 0.810 -0.553 -0.063 -1.089 RESID 21 (A): 0.855 -0.137 0.288 1.546 1.062 0.275 RESID 22 (G): -2.743 ----- -1.635 -0.337 ----- -0.055 RESID 23 (N): 0.891 0.007 0.527 -0.794 -2.078 -0.434 RESID 24 (Y): 1.346 -0.107 1.200 1.047 0.056 0.726 RESID 25 (I): 2.274 0.046 0.815 0.921 -0.408 0.040 RESID 26 (I): 1.309 -0.192 0.016 0.324 0.559 0.486 RESID 27 (Y): -2.838 0.752 0.477 -0.799 0.634 0.187 RESID 28 (N): 2.055 -0.472 -1.864 1.842 2.025 -0.202 RESID 29 (R): -3.411 -0.312 -3.062 1.310 -0.314 0.017 RESID 30 (V): 1.218 -0.335 0.831 1.331 -2.485 1.124 RESID 31 (L): -1.898 0.182 1.902 -1.208 3.669 0.351 RESID 32 (S): 1.898 0.379 ----- 2.364 -2.286 1.207 RESID 33 (P): ----- -0.421 -2.260 0.513 -3.242 ----- RESID 34 (R): -7.548 0.318 -0.669 -2.084 0.241 -0.531 RESID 35 (G): 5.705 ----- -0.834 2.018 ----- 0.437 RESID 36 (E): -2.055 -0.306 1.451 0.619 -2.768 -0.193 RESID 37 (K): 3.110 0.185 0.141 -0.287 0.621 0.114 RESID 38 (L): 4.030 -0.886 -1.160 -0.449 -1.996 1.718 RESID 39 (A): 1.320 -0.127 2.841 0.612 -1.294 -0.504 RESID 40 (L): 2.825 -0.146 1.954 0.954 0.970 0.794 RESID 41 (T): 0.528 -0.317 -1.111 1.813 0.843 0.577 RESID 42 (Y): 0.815 0.566 ----- -4.078 -0.317 0.472 RESID 43 (P): ----- 0.009 ----- 0.393 0.093 ----- RESID 44 (G): ----- ----- -1.722 0.870 ----- ----- RESID 45 (R): -3.246 0.007 1.096 -0.375 1.610 -0.941 RESID 46 (Q): 0.410 0.113 0.336 0.463 1.158 0.244 RESID 47 (R): -2.800 -0.489 -0.942 1.302 -0.541 1.007 RESID 48 (T): 0.260 0.174 ----- 0.180 0.783 0.455 RESID 49 (P): ----- -0.239 -1.461 1.216 0.816 ----- RESID 50 (V): -0.013 -0.020 -1.572 0.820 -0.069 -0.079 RESID 51 (T): -4.984 0.382 1.912 -1.969 0.788 -1.013 RESID 52 (V): -11.114 0.081 1.533 -1.157 0.602 -0.489 RESID 53 (S): -5.551 ----- ----- ----- -0.906 -0.107 RESID 54 (P): ----- 0.220 1.306 -0.200 -0.141 ----- RESID 55 (L): 2.910 0.345 2.152 0.404 1.761 0.255 RESID 56 (D): -0.513 -0.029 0.502 -0.830 -2.399 0.098 RESID 57 (G): -1.164 ----- -0.483 0.291 ----- -0.488 RESID 58 (S): 1.390 -0.077 1.065 0.924 -0.511 0.744 RESID 59 (S): 4.633 -0.019 1.047 1.003 -0.108 0.150 RESID 60 (E): -0.721 0.029 0.485 2.795 -2.220 0.870 RESID 61 (Q): 0.963 0.058 -2.618 -1.056 -3.723 -0.181 RESID 62 (A): -0.599 0.592 0.996 -0.829 0.193 -0.545 RESID 63 (W): 3.793 -0.562 -1.234 -0.062 -1.689 0.409 RESID 64 (I): 7.602 -0.678 2.884 1.570 -1.647 1.022 RESID 65 (L): 8.873 0.266 0.932 0.813 -1.485 0.329 RESID 66 (R): -2.103 -0.087 0.093 1.100 -0.291 -0.379 RESID 67 (S): 0.082 -0.590 1.019 -0.557 -0.808 -0.281 RESID 68 (Y): 3.925 -0.158 0.107 0.841 -2.365 0.179 RESID 69 (D): -1.870 -0.209 1.071 -0.890 0.114 -0.956 RESID 70 (S): 1.243 0.160 1.060 0.399 -0.626 0.307 RESID 71 (N): -1.015 -0.061 -0.009 0.425 0.047 0.092 RESID 72 (S): -0.895 -0.139 0.375 -0.199 -0.268 -0.212 RESID 73 (N): -2.239 0.074 -0.129 0.275 -0.665 -0.001 RESID 74 (T): -5.498 0.079 3.175 -1.592 1.632 -0.023 RESID 75 (W): 2.017 -0.260 0.828 0.932 -0.899 -0.036 RESID 76 (T): -0.185 0.116 1.108 0.068 -0.287 0.005 RESID 77 (I): -1.811 -0.208 1.268 1.427 -0.453 0.177 RESID 78 (S): 0.627 0.284 ----- 0.022 -0.111 0.670 RESID 79 (P): ----- -0.297 0.812 0.642 -1.524 ----- RESID 80 (V): -1.489 -0.083 0.337 0.882 0.285 -1.044 RESID 81 (G): -1.461 ----- 0.237 -0.405 ----- 1.346 RESID 82 (S): -3.544 -0.334 ----- -0.777 -0.947 -0.255 RESID 83 (P): ----- -0.034 -0.599 0.750 0.915 ----- RESID 84 (N): 3.421 0.464 0.583 -1.743 0.572 0.043 RESID 85 (S): 0.406 -0.358 0.682 1.451 -2.763 0.269 RESID 86 (Q): 1.330 0.194 4.498 0.368 1.895 0.168 RESID 87 (I): -1.075 -0.221 -0.510 1.639 0.034 0.047 RESID 88 (G): 4.286 ----- -1.908 -0.989 ----- 0.728 RESID 89 (W): 4.377 -0.385 -0.746 -1.816 -0.769 1.358 RESID 90 (G): 7.579 ----- 0.929 1.042 ----- 0.429 RESID 91 (A): 2.902 0.522 1.230 0.178 1.333 0.299 RESID 92 (G): 3.068 ----- 0.440 1.034 ----- 0.412 RESID 93 (N): -1.673 -0.513 -0.915 1.381 -1.486 -0.051 RESID 94 (V): 0.318 0.528 ----- -1.437 -0.570 -0.673 RESID 95 (P): ----- -0.209 0.267 -0.755 -1.348 ----- RESID 96 (V): -3.006 -0.165 -0.800 0.095 1.815 -0.807 RESID 97 (V): 0.814 0.286 0.093 0.284 0.486 0.900 RESID 98 (L): 0.905 0.049 ----- 1.103 -0.370 0.180 RESID 99 (P): ----- 0.107 ----- -0.516 -0.775 ----- RESID 100 (P): ----- -0.797 1.528 0.589 0.130 ----- RESID 101 (N): -4.132 -0.174 -3.699 -1.143 -1.824 -1.689 RESID 102 (N): -4.118 -0.874 0.443 1.095 -2.517 0.210 RESID 103 (Y): -0.754 0.320 0.635 -0.459 0.244 0.411 RESID 104 (V): -1.481 0.484 -1.277 -1.554 1.032 -0.279 RESID 105 (W): -0.426 -0.239 0.309 -0.924 -0.869 -0.152 RESID 106 (T): 3.205 -0.429 0.710 -0.123 -0.716 0.398 RESID 107 (L): -0.659 -0.313 -1.289 0.104 -1.069 -0.607 RESID 108 (T): -2.190 -0.168 -0.105 0.881 0.529 -0.565 RESID 109 (L): -0.539 -0.370 -1.177 0.314 -2.369 0.189 RESID 110 (T): 4.248 0.253 1.150 -0.595 2.252 -0.747 RESID 111 (S): 3.155 -0.067 -0.369 1.152 -0.104 0.618 RESID 112 (G): 0.967 ----- -0.006 -0.978 ----- 0.800 RESID 113 (G): -1.506 ----- 4.441 -3.035 ----- 0.033 RESID 114 (Y): 4.298 -0.275 1.203 4.723 -4.552 0.933 RESID 115 (N): 6.093 -0.170 1.050 -1.679 -2.670 0.867 RESID 116 (I): 9.590 -0.337 0.148 1.883 -1.753 0.703 RESID 117 (Q): -2.476 1.133 3.131 -0.380 3.760 0.194 RESID 118 (D): -4.053 0.339 0.773 0.257 -1.182 1.155 RESID 119 (G): 7.373 ----- -1.178 -0.283 ----- 1.444 RESID 120 (K): -4.015 -0.060 -0.783 -0.020 -0.243 -1.251 RESID 121 (R): 0.411 -0.632 -1.797 0.963 -0.782 -0.228 RESID 122 (T): 2.848 0.311 0.662 -1.331 2.220 3.074 RESID 123 (V): 5.032 -0.058 1.056 0.820 2.479 0.068 RESID 124 (S): -1.098 0.791 1.959 0.747 1.736 0.420 RESID 125 (W): 0.877 0.524 0.877 -1.114 1.281 0.201 RESID 126 (S): 2.232 0.133 -1.276 1.158 -0.662 0.564 RESID 127 (L): -5.262 0.504 0.625 -0.143 -0.728 -1.877 RESID 128 (N): 5.335 -0.172 0.170 1.790 -1.723 -0.508 RESID 129 (N): 1.864 0.083 0.716 1.117 -0.383 2.021 RESID 130 (A): 5.570 -0.445 -3.174 -0.387 -1.440 1.729 RESID 131 (T): -2.562 0.106 -1.820 -2.181 1.677 -0.468 RESID 132 (A): -2.134 -0.216 0.438 1.131 -0.355 0.233 RESID 133 (G): 1.466 ----- -0.845 0.416 ----- 0.219 RESID 134 (E): 1.397 -0.322 -0.248 1.114 0.323 -0.027 RESID 135 (E): -4.040 -0.045 -0.662 -0.702 -1.349 -0.357 RESID 136 (V): -1.913 -0.190 -1.188 0.843 -0.583 -0.788 RESID 137 (S): -2.016 0.036 0.716 0.936 -1.750 -0.120 RESID 138 (I): 3.822 -0.973 0.251 1.166 -2.793 -0.649 RESID 139 (G): 2.822 ----- -0.304 1.673 ----- -0.167 RESID 140 (A): 5.796 0.070 0.438 0.556 -0.199 0.186 RESID 141 (D): 1.738 0.164 -0.536 -0.630 -1.055 0.152 RESID 142 (A): 2.206 -0.079 -0.117 0.518 -0.363 -0.413 RESID 143 (T): 1.006 -0.332 0.641 0.011 0.197 -0.521 RESID 144 (F): 5.004 -0.365 1.437 4.255 -0.839 1.205 RESID 145 (S): 1.176 0.517 2.201 1.932 -1.683 1.648 RESID 146 (G): 0.256 ----- 2.055 0.119 ----- -0.343 RESID 147 (R): 6.026 0.738 0.287 -2.245 -0.355 0.336 RESID 148 (W): -0.065 -0.332 -0.283 -1.107 -1.204 -0.405 RESID 149 (V): 7.483 -0.366 -0.538 0.630 -2.751 0.760 RESID 150 (I): 0.996 -0.157 0.431 1.416 -2.289 -0.460 RESID 151 (E): 3.536 0.012 -0.447 -0.062 -0.606 0.242 RESID 152 (K): 2.686 -0.200 0.508 1.650 0.267 0.115 DATA CS_STAT_INFO N RMS: 3.372 ppm Count: 134 Average Difference: -0.673 +/- 3.316 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 159 Average Difference: 0.021 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 133 Average Difference: -0.201 +/- 1.357 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 145 Average Difference: -0.189 +/- 1.233 ppm DATA CS_STAT_INFO CB RMS: 1.467 ppm Count: 131 Average Difference: 0.397 +/- 1.418 ppm DATA CS_STAT_INFO HN RMS: 0.715 ppm Count: 134 Average Difference: -0.135 +/- 0.705 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 108.164 1.751 RESID 2 (G): C 174.091 174.091 173.196 0.895 RESID 2 (G): CA 45.028 45.028 44.236 0.792 RESID 2 (G): H 8.434 8.434 8.986 -0.552 RESID 3 (H): N 117.650 117.650 118.023 -0.373 RESID 3 (H): CA 55.369 55.369 58.427 -3.058 RESID 3 (H): CB 28.871 28.871 30.170 -1.299 RESID 3 (H): H 8.324 8.324 8.659 -0.335 RESID 4 (H): N 119.132 119.132 117.819 1.313 RESID 4 (H): HA 4.644 4.644 4.766 -0.122 RESID 4 (H): CA 55.337 55.337 55.190 0.147 RESID 4 (H): CB 29.115 29.115 31.261 -2.146 RESID 4 (H): H 8.502 8.502 8.078 0.424 RESID 6 (H): CB 29.308 29.308 33.117 -3.809 RESID 10 (H): C 174.264 174.264 176.290 -2.026 RESID 10 (H): CA 55.507 55.507 56.311 -0.804 RESID 10 (H): CB 29.374 29.374 31.176 -1.802 RESID 11 (S): N 118.350 118.350 114.925 3.425 RESID 11 (S): HA 4.407 4.407 4.657 -0.250 RESID 11 (S): C 174.835 174.835 174.655 0.180 RESID 11 (S): CA 58.711 58.711 59.406 -0.695 RESID 11 (S): CB 63.792 63.792 63.798 -0.006 RESID 11 (S): H 8.453 8.453 8.730 -0.277 RESID 12 (G): N 111.081 111.081 108.589 2.492 RESID 12 (G): C 173.879 173.879 173.570 0.309 RESID 12 (G): CA 45.406 45.406 46.213 -0.807 RESID 12 (G): H 8.459 8.459 8.212 0.247 RESID 13 (D): N 120.072 120.072 119.242 0.830 RESID 13 (D): HA 4.652 4.652 4.765 -0.113 RESID 13 (D): C 175.977 175.977 175.142 0.835 RESID 13 (D): CA 54.177 54.177 54.320 -0.143 RESID 13 (D): CB 41.122 41.122 41.319 -0.196 RESID 13 (D): H 8.159 8.159 8.065 0.094 RESID 14 (S): N 116.998 116.998 114.936 2.062 RESID 14 (S): HA 4.747 4.747 4.769 -0.022 RESID 14 (S): CA 56.503 56.503 55.566 0.936 RESID 14 (S): CB 63.472 63.472 64.614 -1.142 RESID 14 (S): H 8.224 8.224 7.874 0.350 RESID 15 (P): HA 4.427 4.427 4.467 -0.040 RESID 15 (P): C 176.373 176.373 176.165 0.208 RESID 15 (P): CA 63.239 63.239 63.014 0.225 RESID 15 (P): CB 32.142 32.142 32.144 -0.002 RESID 16 (A): N 124.265 124.265 123.509 0.756 RESID 16 (A): HA 4.343 4.343 4.611 -0.268 RESID 16 (A): C 177.516 177.516 176.317 1.199 RESID 16 (A): CA 52.409 52.409 52.313 0.096 RESID 16 (A): CB 19.302 19.302 19.273 0.029 RESID 16 (A): H 8.302 8.302 8.666 -0.364 RESID 17 (V): N 119.472 119.472 115.718 3.754 RESID 17 (V): HA 4.232 4.232 4.807 -0.575 RESID 17 (V): C 176.267 176.267 174.090 2.177 RESID 17 (V): CA 62.242 62.242 60.424 1.818 RESID 17 (V): CB 32.976 32.976 34.087 -1.111 RESID 17 (V): H 8.045 8.045 7.754 0.291 RESID 18 (T): N 117.998 117.998 113.282 4.716 RESID 18 (T): HA 4.454 4.454 4.658 -0.204 RESID 18 (T): C 174.187 174.187 172.818 1.369 RESID 18 (T): CA 61.550 61.550 61.342 0.208 RESID 18 (T): CB 70.159 70.159 70.834 -0.675 RESID 18 (T): H 8.266 8.266 8.245 0.021 RESID 19 (L): N 125.153 125.153 120.865 4.288 RESID 19 (L): HA 4.261 4.261 4.433 -0.172 RESID 19 (L): C 175.616 175.616 176.340 -0.724 RESID 19 (L): CA 55.426 55.426 54.034 1.392 RESID 19 (L): CB 43.375 43.375 43.330 0.045 RESID 19 (L): H 8.060 8.060 8.186 -0.126 RESID 20 (S): N 114.457 114.457 116.558 -2.101 RESID 20 (S): HA 4.928 4.928 4.911 0.017 RESID 20 (S): C 174.117 174.117 173.688 0.429 RESID 20 (S): CA 56.526 56.526 57.234 -0.708 RESID 20 (S): CB 65.679 65.679 65.447 0.232 RESID 20 (S): H 7.266 7.266 8.078 -0.812 RESID 21 (A): N 125.397 125.397 124.758 0.639 RESID 21 (A): HA 4.684 4.684 4.843 -0.159 RESID 21 (A): C 177.941 177.941 177.390 0.551 RESID 21 (A): CA 53.763 53.763 52.749 1.014 RESID 21 (A): CB 19.209 19.209 18.418 0.791 RESID 21 (A): H 8.984 8.984 8.727 0.257 RESID 22 (G): N 109.452 109.452 112.350 -2.898 RESID 22 (G): C 170.335 170.335 171.992 -1.657 RESID 22 (G): CA 45.362 45.362 45.787 -0.425 RESID 22 (G): H 8.405 8.405 8.899 -0.494 RESID 23 (N): N 119.618 119.618 119.003 0.615 RESID 23 (N): HA 5.847 5.847 5.751 0.096 RESID 23 (N): C 175.150 175.150 174.396 0.754 RESID 23 (N): CA 51.790 51.790 52.479 -0.689 RESID 23 (N): CB 38.741 38.741 41.149 -2.408 RESID 23 (N): H 8.086 8.086 8.508 -0.422 RESID 24 (Y): N 120.830 120.830 119.806 1.024 RESID 24 (Y): HA 5.226 5.226 5.334 -0.108 RESID 24 (Y): C 175.585 175.585 174.361 1.224 RESID 24 (Y): CA 58.125 58.125 57.081 1.044 RESID 24 (Y): CB 43.818 43.818 43.756 0.062 RESID 24 (Y): H 9.915 9.915 9.160 0.755 RESID 25 (I): N 116.462 116.462 113.966 2.496 RESID 25 (I): HA 5.042 5.042 4.945 0.097 RESID 25 (I): C 175.136 175.136 174.176 0.960 RESID 25 (I): CA 60.603 60.603 59.840 0.763 RESID 25 (I): CB 41.194 41.194 41.395 -0.201 RESID 25 (I): H 9.211 9.211 9.218 -0.007 RESID 26 (I): N 124.301 124.301 122.824 1.477 RESID 26 (I): HA 4.964 4.964 5.145 -0.181 RESID 26 (I): C 174.761 174.761 174.655 0.106 RESID 26 (I): CA 60.592 60.592 60.372 0.220 RESID 26 (I): CB 41.053 41.053 40.952 0.101 RESID 26 (I): H 9.545 9.545 9.009 0.536 RESID 27 (Y): N 121.435 121.435 123.374 -1.939 RESID 27 (Y): HA 6.177 6.177 5.471 0.706 RESID 27 (Y): C 173.904 173.904 173.436 0.468 RESID 27 (Y): CA 54.623 54.623 55.270 -0.646 RESID 27 (Y): CB 41.781 41.781 41.038 0.743 RESID 27 (Y): H 9.380 9.380 9.079 0.301 RESID 28 (N): N 122.035 122.035 119.967 2.068 RESID 28 (N): HA 3.764 3.764 4.303 -0.539 RESID 28 (N): C 174.302 174.302 176.335 -2.033 RESID 28 (N): CA 55.126 55.126 53.032 2.094 RESID 28 (N): CB 41.406 41.406 40.124 1.282 RESID 28 (N): H 8.473 8.473 8.422 0.051 RESID 29 (R): N 121.102 121.102 126.895 -5.793 RESID 29 (R): HA 3.844 3.844 4.118 -0.274 RESID 29 (R): C 173.572 173.572 177.536 -3.964 RESID 29 (R): CA 59.310 59.310 58.683 0.627 RESID 29 (R): CB 30.412 30.412 30.298 0.114 RESID 29 (R): H 7.757 7.757 8.461 -0.704 RESID 30 (V): N 118.325 118.325 115.198 3.127 RESID 30 (V): HA 3.929 3.929 3.826 0.103 RESID 30 (V): C 176.163 176.163 176.020 0.143 RESID 30 (V): CA 62.580 62.580 63.617 -1.037 RESID 30 (V): CB 30.309 30.309 32.050 -1.741 RESID 30 (V): H 8.960 8.960 7.660 1.300 RESID 31 (L): N 125.358 125.358 116.237 9.121 RESID 31 (L): HA 4.467 4.467 3.863 0.604 RESID 31 (L): C 179.102 179.102 175.480 3.622 RESID 31 (L): CA 54.037 54.037 56.483 -2.446 RESID 31 (L): CB 45.624 45.624 40.748 4.876 RESID 31 (L): H 8.840 8.840 7.731 1.109 RESID 32 (S): N 116.871 116.871 112.860 4.011 RESID 32 (S): HA 5.351 5.351 5.108 0.243 RESID 32 (S): CA 57.278 57.278 54.839 2.439 RESID 32 (S): CB 62.111 62.111 65.379 -3.268 RESID 32 (S): H 9.279 9.279 7.907 1.372 RESID 33 (P): HA 3.854 3.854 4.264 -0.410 RESID 33 (P): C 175.113 175.113 177.124 -2.011 RESID 33 (P): CA 65.280 65.280 64.700 0.580 RESID 33 (P): CB 28.497 28.497 31.699 -3.202 RESID 34 (R): N 110.154 110.154 116.670 -6.516 RESID 34 (R): HA 4.466 4.466 4.214 0.252 RESID 34 (R): C 176.792 176.792 177.670 -0.878 RESID 34 (R): CA 54.474 54.474 55.909 -1.435 RESID 34 (R): CB 30.594 30.594 29.869 0.725 RESID 34 (R): H 7.229 7.229 7.598 -0.369 RESID 35 (G): N 110.075 110.075 106.767 3.308 RESID 35 (G): C 173.280 173.280 173.909 -0.629 RESID 35 (G): CA 46.991 46.991 45.045 1.946 RESID 35 (G): H 8.564 8.564 8.118 0.446 RESID 36 (E): N 116.756 116.756 118.432 -1.676 RESID 36 (E): HA 4.340 4.340 4.587 -0.247 RESID 36 (E): C 176.837 176.837 175.225 1.612 RESID 36 (E): CA 54.943 54.943 54.031 0.912 RESID 36 (E): CB 30.163 30.163 33.456 -3.293 RESID 36 (E): H 7.744 7.744 7.582 0.162 RESID 37 (K): N 123.737 123.737 120.534 3.203 RESID 37 (K): HA 4.401 4.401 4.041 0.360 RESID 37 (K): C 176.061 176.061 175.648 0.413 RESID 37 (K): CA 56.873 56.873 57.266 -0.393 RESID 37 (K): CB 33.647 33.647 32.851 0.796 RESID 37 (K): H 8.646 8.646 8.487 0.159 RESID 38 (L): N 126.529 126.529 125.237 1.292 RESID 38 (L): HA 4.226 4.226 4.942 -0.716 RESID 38 (L): C 174.352 174.352 174.976 -0.624 RESID 38 (L): CA 53.322 53.322 53.535 -0.213 RESID 38 (L): CB 41.666 41.666 42.765 -1.099 RESID 38 (L): H 10.448 10.448 8.870 1.578 RESID 39 (A): N 126.895 126.895 127.643 -0.748 RESID 39 (A): HA 5.227 5.227 5.367 -0.140 RESID 39 (A): C 178.749 178.749 176.760 1.989 RESID 39 (A): CA 50.226 50.226 49.794 0.432 RESID 39 (A): CB 21.509 21.509 21.115 0.394 RESID 39 (A): H 8.758 8.758 8.788 -0.030 RESID 40 (L): N 126.597 126.597 121.195 5.402 RESID 40 (L): HA 4.337 4.337 4.703 -0.366 RESID 40 (L): C 178.329 178.329 177.968 0.361 RESID 40 (L): CA 56.886 56.886 55.660 1.226 RESID 40 (L): CB 43.309 43.309 41.992 1.317 RESID 40 (L): H 9.642 9.642 8.675 0.967 RESID 41 (T): N 126.452 126.452 119.336 7.116 RESID 41 (T): HA 4.914 4.914 5.307 -0.393 RESID 41 (T): C 172.464 172.464 173.693 -1.229 RESID 41 (T): CA 63.267 63.267 61.386 1.881 RESID 41 (T): CB 71.866 71.866 71.558 0.308 RESID 41 (T): H 9.790 9.790 9.129 0.661 RESID 42 (Y): N 130.518 130.518 128.970 1.548 RESID 42 (Y): HA 5.083 5.083 4.523 0.560 RESID 42 (Y): CA 53.910 53.910 57.521 -3.611 RESID 42 (Y): CB 39.107 39.107 39.270 -0.163 RESID 42 (Y): H 9.413 9.413 8.864 0.549 RESID 43 (P): HA 4.461 4.461 4.277 0.184 RESID 43 (P): CA 63.438 63.438 63.143 0.295 RESID 43 (P): CB 32.675 32.675 32.011 0.664 RESID 44 (G): C 171.689 171.689 173.274 -1.585 RESID 44 (G): CA 45.669 45.669 44.849 0.820 RESID 45 (R): N 113.951 113.951 116.708 -2.757 RESID 45 (R): HA 4.557 4.557 4.665 -0.108 RESID 45 (R): C 175.167 175.167 174.284 0.883 RESID 45 (R): CA 54.144 54.144 54.445 -0.301 RESID 45 (R): CB 33.350 33.350 31.917 1.433 RESID 45 (R): H 6.426 6.426 7.339 -0.913 RESID 46 (Q): N 119.093 119.093 118.543 0.550 RESID 46 (Q): HA 4.423 4.423 4.623 -0.200 RESID 46 (Q): C 177.310 177.310 177.181 0.129 RESID 46 (Q): CA 56.636 56.636 55.233 1.403 RESID 46 (Q): CB 30.478 30.478 29.964 0.514 RESID 46 (Q): H 8.684 8.684 8.394 0.290 RESID 47 (R): N 113.762 113.762 117.540 -3.778 RESID 47 (R): HA 3.511 3.511 3.996 -0.485 RESID 47 (R): C 174.095 174.095 175.353 -1.258 RESID 47 (R): CA 58.815 58.815 57.559 1.256 RESID 47 (R): CB 27.785 27.785 28.451 -0.666 RESID 47 (R): H 9.748 9.748 8.855 0.893 RESID 48 (T): N 114.684 114.684 114.715 -0.031 RESID 48 (T): HA 4.906 4.906 4.808 0.098 RESID 48 (T): CA 60.152 60.152 59.779 0.373 RESID 48 (T): CB 72.019 72.019 71.091 0.928 RESID 48 (T): H 8.141 8.141 7.631 0.510 RESID 49 (P): HA 4.342 4.342 4.744 -0.402 RESID 49 (P): C 175.445 175.445 176.780 -1.335 RESID 49 (P): CA 64.097 64.097 62.247 1.850 RESID 49 (P): CB 32.827 32.827 32.238 0.589 RESID 50 (V): N 123.235 123.235 121.594 1.641 RESID 50 (V): HA 3.916 3.916 3.942 -0.026 RESID 50 (V): C 174.498 174.498 176.503 -2.005 RESID 50 (V): CA 64.022 64.022 64.127 -0.105 RESID 50 (V): CB 32.277 32.277 31.751 0.526 RESID 50 (V): H 8.185 8.185 8.099 0.086 RESID 51 (T): N 113.767 113.767 122.292 -8.525 RESID 51 (T): HA 5.340 5.340 5.274 0.066 RESID 51 (T): C 174.791 174.791 173.620 1.171 RESID 51 (T): CA 59.203 59.203 61.066 -1.863 RESID 51 (T): CB 72.699 72.699 71.412 1.288 RESID 51 (T): H 7.049 7.049 8.278 -1.229 RESID 52 (V): N 107.297 107.297 116.635 -9.338 RESID 52 (V): HA 5.502 5.502 5.408 0.094 RESID 52 (V): C 175.630 175.630 174.120 1.510 RESID 52 (V): CA 58.533 58.533 59.787 -1.254 RESID 52 (V): CB 34.843 34.843 35.192 -0.349 RESID 52 (V): H 8.051 8.051 8.531 -0.480 RESID 53 (S): N 114.419 114.419 116.664 -2.245 RESID 53 (S): CB 64.703 64.703 65.686 -0.982 RESID 53 (S): H 8.648 8.648 8.972 -0.324 RESID 54 (P): HA 4.757 4.757 4.741 0.016 RESID 54 (P): C 177.708 177.708 176.507 1.201 RESID 54 (P): CA 63.398 63.398 62.824 0.574 RESID 54 (P): CB 31.916 31.916 32.227 -0.311 RESID 55 (L): N 128.615 128.615 124.398 4.217 RESID 55 (L): HA 4.486 4.486 4.224 0.262 RESID 55 (L): C 178.618 178.618 176.645 1.973 RESID 55 (L): CA 56.290 56.290 56.105 0.185 RESID 55 (L): CB 43.540 43.540 41.948 1.592 RESID 55 (L): H 8.680 8.680 8.275 0.405 RESID 56 (D): N 126.056 126.056 127.325 -1.269 RESID 56 (D): HA 4.725 4.725 4.807 -0.082 RESID 56 (D): C 177.449 177.449 176.933 0.516 RESID 56 (D): CA 53.278 53.278 53.858 -0.580 RESID 56 (D): CB 41.006 41.006 43.871 -2.865 RESID 56 (D): H 9.686 9.686 9.667 0.019 RESID 57 (G): N 109.161 109.161 109.750 -0.589 RESID 57 (G): C 174.411 174.411 174.420 -0.009 RESID 57 (G): CA 46.036 46.036 45.430 0.606 RESID 57 (G): H 8.138 8.138 8.559 -0.421 RESID 58 (S): N 116.057 116.057 115.068 0.989 RESID 58 (S): HA 4.311 4.311 4.490 -0.179 RESID 58 (S): C 177.216 177.216 175.948 1.268 RESID 58 (S): CA 58.466 58.466 57.400 1.066 RESID 58 (S): CB 64.620 64.620 64.791 -0.171 RESID 58 (S): H 8.162 8.162 7.595 0.567 RESID 59 (S): N 119.805 119.805 114.229 5.576 RESID 59 (S): HA 4.041 4.041 4.125 -0.084 RESID 59 (S): C 176.656 176.656 175.479 1.177 RESID 59 (S): CA 61.602 61.602 60.374 1.228 RESID 59 (S): CB 62.661 62.661 62.791 -0.130 RESID 59 (S): H 9.019 9.019 8.790 0.229 RESID 60 (E): N 118.614 118.614 119.371 -0.757 RESID 60 (E): HA 4.241 4.241 4.281 -0.040 RESID 60 (E): C 177.218 177.218 176.885 0.333 RESID 60 (E): CA 59.511 59.511 56.732 2.779 RESID 60 (E): CB 27.719 27.719 29.986 -2.267 RESID 60 (E): H 8.519 8.519 7.645 0.874 RESID 61 (Q): N 118.739 118.739 117.990 0.749 RESID 61 (Q): HA 5.161 5.161 5.090 0.071 RESID 61 (Q): C 173.161 173.161 175.870 -2.709 RESID 61 (Q): CA 54.258 54.258 55.401 -1.143 RESID 61 (Q): CB 27.939 27.939 31.415 -3.476 RESID 61 (Q): H 7.666 7.666 7.845 -0.179 RESID 62 (A): N 122.479 122.479 123.016 -0.537 RESID 62 (A): HA 5.068 5.068 4.461 0.607 RESID 62 (A): C 176.567 176.567 175.564 1.003 RESID 62 (A): CA 51.141 51.141 52.057 -0.916 RESID 62 (A): CB 20.693 20.693 20.447 0.246 RESID 62 (A): H 7.228 7.228 7.602 -0.374 RESID 63 (W): N 124.886 124.886 120.531 4.355 RESID 63 (W): HA 4.960 4.960 5.501 -0.541 RESID 63 (W): C 174.271 174.271 175.602 -1.331 RESID 63 (W): CA 55.876 55.876 56.083 -0.207 RESID 63 (W): CB 32.019 32.019 33.694 -1.675 RESID 63 (W): H 9.568 9.568 9.068 0.500 RESID 64 (I): N 122.573 122.573 114.638 7.935 RESID 64 (I): HA 4.716 4.716 5.288 -0.572 RESID 64 (I): C 177.143 177.143 174.124 3.019 RESID 64 (I): CA 61.031 61.031 59.580 1.451 RESID 64 (I): CB 40.329 40.329 42.079 -1.750 RESID 64 (I): H 10.260 10.260 9.297 0.963 RESID 65 (L): N 132.354 132.354 123.015 9.339 RESID 65 (L): HA 5.500 5.500 5.362 0.138 RESID 65 (L): C 177.014 177.014 175.840 1.174 RESID 65 (L): CA 54.239 54.239 53.490 0.749 RESID 65 (L): CB 42.436 42.436 44.879 -2.443 RESID 65 (L): H 9.424 9.424 9.126 0.298 RESID 66 (R): N 120.491 120.491 121.861 -1.370 RESID 66 (R): HA 4.870 4.870 5.019 -0.149 RESID 66 (R): C 175.205 175.205 175.334 -0.129 RESID 66 (R): CA 54.930 54.930 53.499 1.431 RESID 66 (R): CB 32.930 32.930 33.931 -1.001 RESID 66 (R): H 8.395 8.395 8.858 -0.463 RESID 67 (S): N 119.783 119.783 120.887 -1.104 RESID 67 (S): HA 3.068 3.068 3.920 -0.852 RESID 67 (S): C 174.554 174.554 173.444 1.110 RESID 67 (S): CA 58.564 58.564 59.801 -1.237 RESID 67 (S): CB 62.516 62.516 63.270 -0.754 RESID 67 (S): H 8.571 8.571 8.990 -0.419 RESID 68 (Y): N 130.761 130.761 125.754 5.007 RESID 68 (Y): HA 4.442 4.442 4.640 -0.198 RESID 68 (Y): C 174.497 174.497 174.474 0.023 RESID 68 (Y): CA 59.703 59.703 58.288 1.415 RESID 68 (Y): CB 39.136 39.136 41.175 -2.039 RESID 68 (Y): H 8.524 8.524 7.977 0.547 RESID 69 (D): N 116.748 116.748 118.022 -1.274 RESID 69 (D): HA 4.585 4.585 4.694 -0.109 RESID 69 (D): C 176.343 176.343 174.838 1.505 RESID 69 (D): CA 52.870 52.870 53.337 -0.467 RESID 69 (D): CB 41.874 41.874 43.187 -1.313 RESID 69 (D): H 6.988 6.988 7.675 -0.687 RESID 70 (S): N 123.125 123.125 116.997 6.128 RESID 70 (S): HA 4.256 4.256 4.557 -0.301 RESID 70 (S): C 177.052 177.052 174.226 2.826 RESID 70 (S): CA 60.839 60.839 58.895 1.944 RESID 70 (S): CB 62.553 62.553 64.147 -1.594 RESID 70 (S): H 8.754 8.754 8.435 0.319 RESID 71 (N): N 119.889 119.889 118.222 1.667 RESID 71 (N): HA 4.536 4.536 4.824 -0.288 RESID 71 (N): C 176.267 176.267 176.615 -0.348 RESID 71 (N): CA 55.799 55.799 54.058 1.741 RESID 71 (N): CB 38.577 38.577 39.261 -0.684 RESID 71 (N): H 8.314 8.314 8.638 -0.324 RESID 72 (S): N 112.068 112.068 114.875 -2.807 RESID 72 (S): HA 4.540 4.540 4.576 -0.036 RESID 72 (S): C 173.732 173.732 173.956 -0.224 RESID 72 (S): CA 57.751 57.751 57.830 -0.079 RESID 72 (S): CB 63.985 63.985 63.698 0.287 RESID 72 (S): H 7.520 7.520 8.776 -1.256 RESID 73 (N): N 117.412 117.412 118.001 -0.589 RESID 73 (N): HA 4.476 4.476 4.355 0.121 RESID 73 (N): C 173.430 173.430 173.238 0.192 RESID 73 (N): CA 54.537 54.537 54.222 0.315 RESID 73 (N): CB 37.089 37.089 37.058 0.031 RESID 73 (N): H 7.881 7.881 8.691 -0.810 RESID 74 (T): N 103.610 103.610 106.947 -3.337 RESID 74 (T): HA 5.507 5.507 5.335 0.172 RESID 74 (T): C 177.237 177.237 173.661 3.576 RESID 74 (T): CA 59.633 59.633 60.279 -0.645 RESID 74 (T): CB 72.103 72.103 70.679 1.424 RESID 74 (T): H 7.727 7.727 7.283 0.444 RESID 75 (W): N 124.666 124.666 122.260 2.406 RESID 75 (W): HA 5.170 5.170 5.240 -0.070 RESID 75 (W): C 176.062 176.062 175.640 0.422 RESID 75 (W): CA 57.663 57.663 56.536 1.127 RESID 75 (W): CB 33.213 33.213 33.514 -0.300 RESID 75 (W): H 9.409 9.409 9.230 0.179 RESID 76 (T): N 110.767 110.767 112.462 -1.695 RESID 76 (T): HA 5.092 5.092 4.933 0.159 RESID 76 (T): C 174.551 174.551 173.780 0.771 RESID 76 (T): CA 60.584 60.584 60.603 -0.019 RESID 76 (T): CB 71.472 71.472 71.432 0.040 RESID 76 (T): H 9.430 9.430 9.340 0.090 RESID 77 (I): N 121.419 121.419 122.795 -1.376 RESID 77 (I): HA 5.065 5.065 5.196 -0.131 RESID 77 (I): C 176.155 176.155 174.805 1.350 RESID 77 (I): CA 61.926 61.926 60.566 1.360 RESID 77 (I): CB 40.811 40.811 41.080 -0.269 RESID 77 (I): H 9.196 9.196 9.006 0.190 RESID 78 (S): N 121.963 121.963 121.081 0.882 RESID 78 (S): HA 5.584 5.584 5.274 0.310 RESID 78 (S): CA 55.733 55.733 55.725 0.008 RESID 78 (S): CB 65.891 65.891 65.999 -0.108 RESID 78 (S): H 9.133 9.133 8.456 0.677 RESID 79 (P): HA 3.814 3.814 4.058 -0.244 RESID 79 (P): C 178.105 178.105 177.425 0.680 RESID 79 (P): CA 62.746 62.746 62.162 0.584 RESID 79 (P): CB 30.216 30.216 31.919 -1.703 RESID 80 (V): N 121.939 121.939 121.891 0.048 RESID 80 (V): HA 3.559 3.559 3.623 -0.064 RESID 80 (V): C 177.678 177.678 177.009 0.669 RESID 80 (V): CA 66.091 66.091 64.805 1.286 RESID 80 (V): CB 31.550 31.550 31.418 0.132 RESID 80 (V): H 7.345 7.345 8.439 -1.094 RESID 81 (G): N 104.563 104.563 106.542 -1.979 RESID 81 (G): C 174.942 174.942 174.304 0.638 RESID 81 (G): CA 45.103 45.103 45.243 -0.140 RESID 81 (G): H 8.945 8.945 7.756 1.189 RESID 82 (S): N 111.874 111.874 114.624 -2.750 RESID 82 (S): HA 4.619 4.619 4.816 -0.197 RESID 82 (S): CA 55.607 55.607 56.406 -0.799 RESID 82 (S): CB 62.293 62.293 63.505 -1.212 RESID 82 (S): H 6.959 6.959 7.216 -0.257 RESID 83 (P): HA 4.329 4.329 4.568 -0.239 RESID 83 (P): C 176.569 176.569 177.359 -0.790 RESID 83 (P): CA 65.265 65.265 64.345 0.920 RESID 83 (P): CB 32.753 32.753 31.718 1.035 RESID 84 (N): N 116.421 116.421 114.973 1.448 RESID 84 (N): HA 4.982 4.982 4.521 0.461 RESID 84 (N): C 175.953 175.953 175.586 0.367 RESID 84 (N): CA 52.887 52.887 54.606 -1.719 RESID 84 (N): CB 38.821 38.821 38.211 0.610 RESID 84 (N): H 8.489 8.489 8.428 0.061 RESID 85 (S): N 114.678 114.678 114.048 0.630 RESID 85 (S): HA 4.613 4.613 4.886 -0.273 RESID 85 (S): C 172.917 172.917 171.857 1.060 RESID 85 (S): CA 59.267 59.267 57.874 1.393 RESID 85 (S): CB 64.480 64.480 66.650 -2.170 RESID 85 (S): H 7.982 7.982 7.705 0.277 RESID 86 (Q): N 118.988 118.988 118.061 0.927 RESID 86 (Q): HA 5.451 5.451 5.247 0.204 RESID 86 (Q): C 179.177 179.177 174.454 4.723 RESID 86 (Q): CA 54.365 54.365 54.073 0.292 RESID 86 (Q): CB 34.650 34.650 32.974 1.676 RESID 86 (Q): H 9.414 9.414 9.141 0.273 RESID 87 (I): N 119.732 119.732 120.810 -1.078 RESID 87 (I): HA 4.634 4.634 4.717 -0.083 RESID 87 (I): C 176.507 176.507 176.924 -0.417 RESID 87 (I): CA 63.494 63.494 61.921 1.573 RESID 87 (I): CB 38.268 38.268 38.218 0.050 RESID 87 (I): H 8.863 8.863 8.915 -0.052 RESID 88 (G): N 118.300 118.300 113.767 4.533 RESID 88 (G): C 170.546 170.546 172.527 -1.981 RESID 88 (G): CA 43.391 43.391 44.148 -0.757 RESID 88 (G): H 9.739 9.739 9.135 0.604 RESID 89 (W): N 126.107 126.107 121.494 4.613 RESID 89 (W): HA 4.512 4.512 4.937 -0.425 RESID 89 (W): C 176.074 176.074 176.684 -0.610 RESID 89 (W): CA 56.162 56.162 58.143 -1.981 RESID 89 (W): CB 30.349 30.349 31.070 -0.721 RESID 89 (W): H 9.872 9.872 8.412 1.460 RESID 90 (G): N 115.792 115.792 106.602 9.190 RESID 90 (G): C 174.246 174.246 173.190 1.056 RESID 90 (G): CA 45.360 45.360 44.499 0.861 RESID 90 (G): H 8.953 8.953 8.467 0.486 RESID 91 (A): N 123.941 123.941 120.986 2.955 RESID 91 (A): HA 4.231 4.231 3.677 0.554 RESID 91 (A): C 178.553 178.553 177.153 1.400 RESID 91 (A): CA 53.493 53.493 53.335 0.158 RESID 91 (A): CB 18.327 18.327 17.069 1.258 RESID 91 (A): H 8.361 8.361 8.016 0.345 RESID 92 (G): N 109.115 109.115 105.824 3.291 RESID 92 (G): C 174.443 174.443 174.080 0.363 RESID 92 (G): CA 45.222 45.222 44.208 1.014 RESID 92 (G): H 8.814 8.814 8.370 0.444 RESID 93 (N): N 114.247 114.247 116.119 -1.872 RESID 93 (N): HA 4.417 4.417 4.930 -0.513 RESID 93 (N): C 172.621 172.621 173.406 -0.785 RESID 93 (N): CA 55.183 55.183 53.968 1.215 RESID 93 (N): CB 36.270 36.270 37.798 -1.528 RESID 93 (N): H 8.623 8.623 8.645 -0.022 RESID 94 (V): N 112.572 112.572 112.210 0.362 RESID 94 (V): HA 5.100 5.100 4.539 0.561 RESID 94 (V): CA 56.702 56.702 58.021 -1.319 RESID 94 (V): CB 34.101 34.101 34.437 -0.336 RESID 94 (V): H 6.953 6.953 7.640 -0.687 RESID 95 (P): HA 4.885 4.885 4.913 -0.028 RESID 95 (P): C 176.117 176.117 175.871 0.246 RESID 95 (P): CA 61.249 61.249 61.893 -0.644 RESID 95 (P): CB 30.763 30.763 32.007 -1.244 RESID 96 (V): N 113.170 113.170 121.554 -8.384 RESID 96 (V): HA 4.724 4.724 4.505 0.219 RESID 96 (V): C 173.693 173.693 174.936 -1.243 RESID 96 (V): CA 58.947 58.947 60.943 -1.996 RESID 96 (V): CB 37.392 37.392 36.419 0.973 RESID 96 (V): H 8.228 8.228 9.045 -0.817 RESID 97 (V): N 122.149 122.149 126.475 -4.326 RESID 97 (V): HA 4.662 4.662 4.521 0.141 RESID 97 (V): C 174.817 174.817 175.000 -0.183 RESID 97 (V): CA 63.524 63.524 63.382 0.142 RESID 97 (V): CB 31.364 31.364 31.768 -0.404 RESID 97 (V): H 8.900 8.900 8.142 0.758 RESID 98 (L): N 129.879 129.879 127.355 2.524 RESID 98 (L): HA 5.052 5.052 4.996 0.056 RESID 98 (L): CA 52.739 52.739 51.748 0.991 RESID 98 (L): CB 46.171 46.171 45.447 0.724 RESID 98 (L): H 9.327 9.327 9.304 0.023 RESID 99 (P): HA 4.774 4.774 4.544 0.230 RESID 99 (P): CA 61.511 61.511 62.084 -0.573 RESID 99 (P): CB 30.469 30.469 31.083 -0.614 RESID 100 (P): HA 3.943 3.943 4.618 -0.675 RESID 100 (P): C 177.238 177.238 175.752 1.486 RESID 100 (P): CA 63.927 63.927 62.998 0.929 RESID 100 (P): CB 32.376 32.376 32.145 0.231 RESID 101 (N): N 118.409 118.409 124.090 -5.681 RESID 101 (N): HA 4.476 4.476 4.623 -0.147 RESID 101 (N): C 170.708 170.708 173.885 -3.177 RESID 101 (N): CA 53.024 53.024 53.478 -0.454 RESID 101 (N): CB 37.551 37.551 39.550 -1.999 RESID 101 (N): H 6.971 6.971 9.282 -2.311 RESID 102 (N): N 112.776 112.776 117.823 -5.047 RESID 102 (N): HA 3.787 3.787 4.612 -0.825 RESID 102 (N): C 173.806 173.806 173.442 0.364 RESID 102 (N): CA 54.087 54.087 53.105 0.983 RESID 102 (N): CB 37.185 37.185 39.860 -2.675 RESID 102 (N): H 7.970 7.970 7.827 0.143 RESID 103 (Y): N 119.975 119.975 120.467 -0.492 RESID 103 (Y): HA 4.543 4.543 4.209 0.334 RESID 103 (Y): C 175.661 175.661 175.001 0.660 RESID 103 (Y): CA 57.839 57.839 58.389 -0.550 RESID 103 (Y): CB 38.096 38.096 37.857 0.239 RESID 103 (Y): H 7.765 7.765 7.493 0.272 RESID 104 (V): N 115.353 115.353 116.673 -1.320 RESID 104 (V): HA 5.177 5.177 4.874 0.303 RESID 104 (V): C 172.244 172.244 173.716 -1.472 RESID 104 (V): CA 57.607 57.607 59.400 -1.793 RESID 104 (V): CB 35.973 35.973 35.378 0.595 RESID 104 (V): H 7.325 7.325 7.642 -0.317 RESID 105 (W): N 118.723 118.723 119.853 -1.130 RESID 105 (W): HA 4.827 4.827 5.061 -0.234 RESID 105 (W): C 175.772 175.772 175.845 -0.073 RESID 105 (W): CA 54.765 54.765 55.765 -1.000 RESID 105 (W): CB 32.498 32.498 33.266 -0.768 RESID 105 (W): H 8.835 8.835 8.880 -0.045 RESID 106 (T): N 121.468 121.468 119.352 2.116 RESID 106 (T): HA 4.883 4.883 5.098 -0.215 RESID 106 (T): C 174.459 174.459 174.231 0.228 RESID 106 (T): CA 62.125 62.125 62.865 -0.740 RESID 106 (T): CB 69.467 69.467 69.754 -0.287 RESID 106 (T): H 9.571 9.571 9.160 0.411 RESID 107 (L): N 127.098 127.098 128.729 -1.631 RESID 107 (L): HA 4.822 4.822 5.079 -0.257 RESID 107 (L): C 175.229 175.229 176.500 -1.271 RESID 107 (L): CA 53.582 53.582 52.315 1.267 RESID 107 (L): CB 41.399 41.399 39.799 1.600 RESID 107 (L): H 7.619 7.619 8.145 -0.526 RESID 108 (T): N 119.647 119.647 119.179 0.468 RESID 108 (T): HA 4.386 4.386 4.303 0.083 RESID 108 (T): C 173.286 173.286 173.455 -0.169 RESID 108 (T): CA 62.217 62.217 63.213 -0.996 RESID 108 (T): CB 70.076 70.076 69.593 0.483 RESID 108 (T): H 8.068 8.068 7.813 0.255 RESID 109 (L): N 130.409 130.409 127.755 2.654 RESID 109 (L): HA 3.510 3.510 4.348 -0.838 RESID 109 (L): C 175.179 175.179 176.041 -0.862 RESID 109 (L): CA 55.277 55.277 53.406 1.871 RESID 109 (L): CB 40.598 40.598 44.633 -4.035 RESID 109 (L): H 8.900 8.900 8.424 0.476 RESID 110 (T): N 120.205 120.205 116.690 3.515 RESID 110 (T): HA 4.894 4.894 4.667 0.227 RESID 110 (T): C 176.376 176.376 175.487 0.889 RESID 110 (T): CA 60.103 60.103 60.372 -0.269 RESID 110 (T): CB 72.953 72.953 70.966 1.987 RESID 110 (T): H 7.665 7.665 8.415 -0.750 RESID 111 (S): N 117.022 117.022 115.398 1.624 RESID 111 (S): HA 4.190 4.190 4.251 -0.061 RESID 111 (S): C 174.720 174.720 175.242 -0.522 RESID 111 (S): CA 60.745 60.745 60.788 -0.043 RESID 111 (S): CB 62.659 62.659 62.863 -0.204 RESID 111 (S): H 9.133 9.133 8.710 0.423 RESID 112 (G): N 107.314 107.314 106.292 1.022 RESID 112 (G): C 172.942 172.942 172.651 0.291 RESID 112 (G): CA 44.142 44.142 45.301 -1.159 RESID 112 (G): H 8.239 8.239 7.402 0.837 RESID 113 (G): N 105.588 105.588 107.361 -1.773 RESID 113 (G): C 175.795 175.795 171.334 4.461 RESID 113 (G): CA 42.724 42.724 45.809 -3.084 RESID 113 (G): H 7.433 7.433 7.356 0.077 RESID 114 (Y): N 121.585 121.585 117.324 4.261 RESID 114 (Y): HA 4.842 4.842 5.545 -0.703 RESID 114 (Y): C 175.587 175.587 174.506 1.081 RESID 114 (Y): CA 61.238 61.238 56.324 4.914 RESID 114 (Y): CB 38.793 38.793 43.312 -4.519 RESID 114 (Y): H 9.691 9.691 8.748 0.943 RESID 115 (N): N 123.303 123.303 116.637 6.666 RESID 115 (N): HA 5.075 5.075 5.288 -0.213 RESID 115 (N): C 174.239 174.239 173.163 1.076 RESID 115 (N): CA 51.065 51.065 52.691 -1.625 RESID 115 (N): CB 40.542 40.542 43.273 -2.731 RESID 115 (N): H 9.363 9.363 8.936 0.427 RESID 116 (I): N 130.562 130.562 120.544 10.018 RESID 116 (I): HA 4.236 4.236 4.449 -0.213 RESID 116 (I): C 173.936 173.936 173.843 0.093 RESID 116 (I): CA 62.066 62.066 60.066 2.000 RESID 116 (I): CB 37.326 37.326 38.610 -1.284 RESID 116 (I): H 9.468 9.468 8.721 0.747 RESID 117 (Q): N 121.811 121.811 125.213 -3.402 RESID 117 (Q): HA 5.870 5.870 4.958 0.912 RESID 117 (Q): C 177.747 177.747 174.848 2.899 RESID 117 (Q): CA 53.156 53.156 53.521 -0.365 RESID 117 (Q): CB 37.420 37.420 33.770 3.650 RESID 117 (Q): H 8.836 8.836 8.554 0.282 RESID 118 (D): N 116.489 116.489 120.692 -4.203 RESID 118 (D): HA 4.827 4.827 4.495 0.332 RESID 118 (D): C 178.434 178.434 177.713 0.721 RESID 118 (D): CA 54.701 54.701 54.252 0.449 RESID 118 (D): CB 39.993 39.993 41.328 -1.335 RESID 118 (D): H 9.492 9.492 8.146 1.346 RESID 119 (G): N 113.761 113.761 105.524 8.237 RESID 119 (G): C 174.130 174.130 174.744 -0.614 RESID 119 (G): CA 46.711 46.711 46.630 0.081 RESID 119 (G): H 10.193 10.193 8.774 1.419 RESID 120 (K): N 114.165 114.165 116.338 -2.173 RESID 120 (K): HA 4.346 4.346 4.547 -0.201 RESID 120 (K): C 175.032 175.032 175.911 -0.879 RESID 120 (K): CA 55.737 55.737 54.941 0.796 RESID 120 (K): CB 32.698 32.698 32.856 -0.158 RESID 120 (K): H 6.552 6.552 8.244 -1.692 RESID 121 (R): N 116.377 116.377 117.005 -0.628 RESID 121 (R): HA 3.562 3.562 4.056 -0.494 RESID 121 (R): C 175.048 175.048 176.990 -1.942 RESID 121 (R): CA 58.164 58.164 57.315 0.849 RESID 121 (R): CB 26.672 26.672 27.291 -0.619 RESID 121 (R): H 7.608 7.608 7.944 -0.336 RESID 122 (T): N 113.874 113.874 110.160 3.714 RESID 122 (T): HA 4.518 4.518 4.242 0.276 RESID 122 (T): C 175.283 175.283 174.260 1.023 RESID 122 (T): CA 62.744 62.744 63.657 -0.913 RESID 122 (T): CB 71.739 71.739 69.791 1.948 RESID 122 (T): H 11.293 11.293 8.620 2.673 RESID 123 (V): N 118.928 118.928 115.460 3.468 RESID 123 (V): HA 4.786 4.786 4.856 -0.070 RESID 123 (V): C 174.592 174.592 173.340 1.252 RESID 123 (V): CA 60.369 60.369 60.231 0.138 RESID 123 (V): CB 37.229 37.229 35.350 1.879 RESID 123 (V): H 8.265 8.265 8.530 -0.265 RESID 124 (S): N 112.714 112.714 114.494 -1.780 RESID 124 (S): HA 5.812 5.812 5.195 0.617 RESID 124 (S): C 175.334 175.334 173.684 1.650 RESID 124 (S): CA 57.979 57.979 56.644 1.335 RESID 124 (S): CB 67.321 67.321 65.652 1.669 RESID 124 (S): H 9.127 9.127 8.824 0.303 RESID 125 (W): N 125.209 125.209 125.505 -0.296 RESID 125 (W): HA 5.627 5.627 5.218 0.409 RESID 125 (W): C 178.008 178.008 177.379 0.629 RESID 125 (W): CA 55.392 55.392 56.197 -0.805 RESID 125 (W): CB 29.926 29.926 29.396 0.530 RESID 125 (W): H 8.887 8.887 8.727 0.160 RESID 126 (S): N 119.520 119.520 113.676 5.844 RESID 126 (S): HA 5.432 5.432 5.615 -0.183 RESID 126 (S): C 171.577 171.577 173.005 -1.428 RESID 126 (S): CA 58.607 58.607 57.069 1.538 RESID 126 (S): CB 66.261 66.261 66.497 -0.236 RESID 126 (S): H 9.869 9.869 9.367 0.502 RESID 127 (L): N 113.677 113.677 117.700 -4.023 RESID 127 (L): HA 5.130 5.130 4.769 0.361 RESID 127 (L): C 176.487 176.487 176.150 0.337 RESID 127 (L): CA 52.512 52.512 53.438 -0.926 RESID 127 (L): CB 43.580 43.580 46.063 -2.483 RESID 127 (L): H 6.534 6.534 7.967 -1.433 RESID 128 (N): N 121.694 121.694 118.236 3.458 RESID 128 (N): HA 4.660 4.660 4.882 -0.222 RESID 128 (N): C 175.425 175.425 175.893 -0.468 RESID 128 (N): CA 55.952 55.952 54.416 1.536 RESID 128 (N): CB 39.232 39.232 40.472 -1.240 RESID 128 (N): H 8.680 8.680 8.722 -0.042 RESID 129 (N): N 118.808 118.808 118.149 0.659 RESID 129 (N): HA 4.986 4.986 4.852 0.134 RESID 129 (N): C 175.767 175.767 174.644 1.123 RESID 129 (N): CA 54.061 54.061 52.835 1.226 RESID 129 (N): CB 41.171 41.171 39.827 1.344 RESID 129 (N): H 10.684 10.684 8.683 2.001 RESID 130 (A): N 127.747 127.747 122.271 5.476 RESID 130 (A): HA 3.556 3.556 4.111 -0.555 RESID 130 (A): C 172.520 172.520 175.832 -3.312 RESID 130 (A): CA 52.587 52.587 53.231 -0.644 RESID 130 (A): CB 16.178 16.178 17.602 -1.424 RESID 130 (A): H 10.346 10.346 8.384 1.962 RESID 131 (T): N 105.530 105.530 106.604 -1.074 RESID 131 (T): HA 4.446 4.446 4.591 -0.145 RESID 131 (T): C 173.606 173.606 173.900 -0.294 RESID 131 (T): CA 58.311 58.311 59.105 -0.794 RESID 131 (T): CB 71.614 71.614 71.239 0.375 RESID 131 (T): H 7.048 7.048 7.483 -0.435 RESID 132 (A): N 121.772 121.772 124.214 -2.442 RESID 132 (A): HA 3.730 3.730 4.014 -0.284 RESID 132 (A): C 178.759 178.759 178.553 0.206 RESID 132 (A): CA 54.238 54.238 53.022 1.216 RESID 132 (A): CB 18.371 18.371 18.883 -0.512 RESID 132 (A): H 8.932 8.932 8.745 0.187 RESID 133 (G): N 113.923 113.923 110.093 3.830 RESID 133 (G): C 173.425 173.425 174.805 -1.380 RESID 133 (G): CA 45.223 45.223 45.126 0.097 RESID 133 (G): H 8.961 8.961 8.802 0.159 RESID 134 (E): N 123.206 123.206 121.420 1.786 RESID 134 (E): HA 3.954 3.954 4.250 -0.296 RESID 134 (E): C 176.144 176.144 175.297 0.847 RESID 134 (E): CA 57.261 57.261 56.700 0.561 RESID 134 (E): CB 31.079 31.079 30.529 0.550 RESID 134 (E): H 7.582 7.582 7.726 -0.144 RESID 135 (E): N 121.970 121.970 122.023 -0.053 RESID 135 (E): HA 4.319 4.319 4.766 -0.447 RESID 135 (E): C 175.674 175.674 176.525 -0.851 RESID 135 (E): CA 55.936 55.936 54.937 0.999 RESID 135 (E): CB 28.741 28.741 31.587 -2.846 RESID 135 (E): H 8.257 8.257 8.359 -0.102 RESID 136 (V): N 123.620 123.620 124.929 -1.309 RESID 136 (V): HA 3.692 3.692 4.077 -0.385 RESID 136 (V): C 173.701 173.701 175.609 -1.908 RESID 136 (V): CA 63.687 63.687 63.821 -0.134 RESID 136 (V): CB 31.940 31.940 31.848 0.092 RESID 136 (V): H 7.217 7.217 8.378 -1.161 RESID 137 (S): N 118.884 118.884 118.929 -0.045 RESID 137 (S): HA 4.893 4.893 4.895 -0.002 RESID 137 (S): C 173.718 173.718 173.009 0.709 RESID 137 (S): CA 57.808 57.808 56.009 1.799 RESID 137 (S): CB 64.943 64.943 65.681 -0.738 RESID 137 (S): H 8.474 8.474 8.710 -0.236 RESID 138 (I): N 124.104 124.104 120.550 3.554 RESID 138 (I): HA 4.133 4.133 5.091 -0.958 RESID 138 (I): C 176.077 176.077 175.299 0.778 RESID 138 (I): CA 61.039 61.039 60.109 0.930 RESID 138 (I): CB 38.718 38.718 42.229 -3.511 RESID 138 (I): H 7.932 7.932 8.095 -0.163 RESID 139 (G): N 115.613 115.613 112.326 3.287 RESID 139 (G): C 171.871 171.871 173.174 -1.303 RESID 139 (G): CA 47.216 47.216 45.534 1.682 RESID 139 (G): H 8.505 8.505 8.513 -0.008 RESID 140 (A): N 128.898 128.898 121.387 7.511 RESID 140 (A): HA 4.372 4.372 4.499 -0.127 RESID 140 (A): C 177.939 177.939 177.599 0.340 RESID 140 (A): CA 52.665 52.665 54.395 -1.730 RESID 140 (A): CB 19.190 19.190 19.045 0.145 RESID 140 (A): H 8.520 8.520 8.425 0.095 RESID 141 (D): N 120.771 120.771 115.093 5.678 RESID 141 (D): HA 4.580 4.580 4.667 -0.087 RESID 141 (D): C 175.295 175.295 174.251 1.044 RESID 141 (D): CA 53.658 53.658 53.616 0.042 RESID 141 (D): CB 40.514 40.514 42.783 -2.269 RESID 141 (D): H 8.516 8.516 7.901 0.615 RESID 142 (A): N 125.510 125.510 122.262 3.248 RESID 142 (A): HA 4.488 4.488 4.683 -0.195 RESID 142 (A): C 177.697 177.697 176.983 0.714 RESID 142 (A): CA 51.905 51.905 51.650 0.255 RESID 142 (A): CB 21.518 21.518 21.210 0.308 RESID 142 (A): H 7.859 7.859 8.170 -0.311 RESID 143 (T): N 118.345 118.345 113.499 4.846 RESID 143 (T): HA 3.700 3.700 4.006 -0.306 RESID 143 (T): C 175.422 175.422 175.219 0.203 RESID 143 (T): CA 64.609 64.609 64.625 -0.016 RESID 143 (T): CB 69.243 69.243 69.090 0.153 RESID 143 (T): H 8.256 8.256 8.542 -0.286 RESID 144 (F): N 118.570 118.570 111.293 7.277 RESID 144 (F): HA 4.318 4.318 4.643 -0.325 RESID 144 (F): C 176.217 176.217 175.166 1.051 RESID 144 (F): CA 61.381 61.381 57.139 4.242 RESID 144 (F): CB 39.462 39.462 38.321 1.141 RESID 144 (F): H 8.717 8.717 7.498 1.219 RESID 145 (S): N 113.661 113.661 116.767 -3.106 RESID 145 (S): HA 4.850 4.850 4.385 0.465 RESID 145 (S): C 176.622 176.622 175.368 1.254 RESID 145 (S): CA 59.453 59.453 58.618 0.834 RESID 145 (S): CB 62.390 62.390 62.653 -0.263 RESID 145 (S): H 8.676 8.676 7.820 0.856 RESID 146 (G): N 109.232 109.232 108.417 0.815 RESID 146 (G): C 174.279 174.279 173.013 1.266 RESID 146 (G): CA 44.879 44.879 44.217 0.662 RESID 146 (G): H 7.458 7.458 8.306 -0.848 RESID 147 (R): N 123.018 123.018 118.522 4.496 RESID 147 (R): HA 5.432 5.432 5.039 0.393 RESID 147 (R): C 173.815 173.815 174.522 -0.707 RESID 147 (R): CA 52.273 52.273 53.256 -0.983 RESID 147 (R): CB 32.740 32.740 33.484 -0.744 RESID 147 (R): H 7.569 7.569 7.113 0.456 RESID 148 (W): N 118.416 118.416 120.308 -1.892 RESID 148 (W): HA 4.831 4.831 5.179 -0.348 RESID 148 (W): C 174.346 174.346 174.749 -0.403 RESID 148 (W): CA 55.649 55.649 56.832 -1.183 RESID 148 (W): CB 31.991 31.991 33.301 -1.310 RESID 148 (W): H 8.710 8.710 9.124 -0.414 RESID 149 (V): N 125.860 125.860 118.346 7.514 RESID 149 (V): HA 4.119 4.119 4.483 -0.364 RESID 149 (V): C 173.558 173.558 173.906 -0.348 RESID 149 (V): CA 61.708 61.708 61.169 0.539 RESID 149 (V): CB 32.459 32.459 35.583 -3.124 RESID 149 (V): H 9.694 9.694 8.881 0.813 RESID 150 (I): N 125.094 125.094 124.171 0.923 RESID 150 (I): HA 4.834 4.834 5.060 -0.226 RESID 150 (I): C 175.551 175.551 175.191 0.360 RESID 150 (I): CA 60.985 60.985 59.607 1.378 RESID 150 (I): CB 38.754 38.754 41.728 -2.974 RESID 150 (I): H 7.745 7.745 8.426 -0.681 RESID 151 (E): N 126.812 126.812 124.130 2.682 RESID 151 (E): HA 4.865 4.865 4.890 -0.025 RESID 151 (E): C 174.295 174.295 174.558 -0.263 RESID 151 (E): CA 54.687 54.687 54.520 0.167 RESID 151 (E): CB 33.871 33.871 34.721 -0.851 RESID 151 (E): H 8.929 8.929 8.951 -0.022 RESID 152 (K): N 126.748 126.748 123.957 2.791 RESID 152 (K): HA 3.836 3.836 3.977 -0.141 RESID 152 (K): C 176.297 176.297 175.765 0.532 RESID 152 (K): CA 57.492 57.492 55.785 1.707 RESID 152 (K): CB 33.304 33.304 33.046 0.258 RESID 152 (K): H 8.661 8.661 8.528 0.133 N HA C CA CB H RESID 3 (H): -0.373 ----- ----- -3.058 -1.299 -0.335 RESID 4 (H): 1.313 -0.122 ----- 0.147 -2.146 0.424 RESID 6 (H): ----- ----- ----- ----- -3.809 ----- RESID 10 (H): ----- ----- -2.026 -0.804 -1.802 ----- RESID 11 (S): 3.425 -0.250 0.180 -0.695 -0.006 -0.277 RESID 12 (G): 2.492 ----- 0.309 -0.807 ----- 0.247 RESID 13 (D): 0.830 -0.113 0.835 -0.143 -0.196 0.094 RESID 14 (S): 2.062 -0.022 ----- 0.936 -1.142 0.350 RESID 15 (P): ----- -0.040 0.208 0.225 -0.002 ----- RESID 16 (A): 0.756 -0.268 1.199 0.096 0.029 -0.364 RESID 17 (V): 3.754 -0.575 2.177 1.818 -1.111 0.291 RESID 18 (T): 4.716 -0.204 1.369 0.208 -0.675 0.021 RESID 19 (L): 4.288 -0.172 -0.724 1.392 0.045 -0.126 RESID 20 (S): -2.101 0.017 0.429 -0.708 0.232 -0.812 RESID 21 (A): 0.639 -0.159 0.551 1.014 0.791 0.257 RESID 22 (G): -2.898 ----- -1.657 -0.425 ----- -0.494 RESID 23 (N): 0.615 0.096 0.754 -0.689 -2.408 -0.422 RESID 24 (Y): 1.024 -0.108 1.224 1.044 0.062 0.755 RESID 25 (I): 2.496 0.097 0.960 0.763 -0.201 -0.007 RESID 26 (I): 1.477 -0.181 0.106 0.220 0.101 0.536 RESID 27 (Y): -1.939 0.706 0.468 -0.646 0.743 0.301 RESID 28 (N): 2.068 -0.539 -2.033 2.094 1.282 0.051 RESID 29 (R): -5.793 -0.274 -3.964 0.627 0.114 -0.704 RESID 30 (V): 3.127 0.103 0.143 -1.037 -1.741 1.300 RESID 31 (L): 9.121 0.604 3.622 -2.446 4.876 1.109 RESID 32 (S): 4.011 0.243 ----- 2.439 -3.268 1.372 RESID 33 (P): ----- -0.410 -2.011 0.580 -3.202 ----- RESID 34 (R): -6.516 0.252 -0.878 -1.435 0.725 -0.369 RESID 35 (G): 3.308 ----- -0.629 1.946 ----- 0.446 RESID 36 (E): -1.676 -0.247 1.612 0.912 -3.293 0.162 RESID 37 (K): 3.203 0.360 0.413 -0.393 0.796 0.159 RESID 38 (L): 1.292 -0.716 -0.624 -0.213 -1.099 1.578 RESID 39 (A): -0.748 -0.140 1.989 0.432 0.394 -0.030 RESID 40 (L): 5.402 -0.366 0.361 1.226 1.317 0.967 RESID 41 (T): 7.116 -0.393 -1.229 1.881 0.308 0.661 RESID 42 (Y): 1.548 0.560 ----- -3.611 -0.163 0.549 RESID 43 (P): ----- 0.184 ----- 0.295 0.664 ----- RESID 44 (G): ----- ----- -1.585 0.820 ----- ----- RESID 45 (R): -2.757 -0.108 0.883 -0.301 1.433 -0.913 RESID 46 (Q): 0.550 -0.200 0.129 1.403 0.514 0.290 RESID 47 (R): -3.778 -0.485 -1.258 1.256 -0.666 0.893 RESID 48 (T): -0.031 0.098 ----- 0.373 0.928 0.510 RESID 49 (P): ----- -0.402 -1.335 1.850 0.589 ----- RESID 50 (V): 1.641 -0.026 -2.005 -0.105 0.526 0.086 RESID 51 (T): -8.525 0.066 1.171 -1.863 1.288 -1.229 RESID 52 (V): -9.338 0.094 1.510 -1.254 -0.349 -0.480 RESID 53 (S): -2.245 ----- ----- ----- -0.982 -0.324 RESID 54 (P): ----- 0.016 1.201 0.574 -0.311 ----- RESID 55 (L): 4.217 0.262 1.973 0.185 1.592 0.405 RESID 56 (D): -1.269 -0.082 0.516 -0.580 -2.865 0.019 RESID 57 (G): -0.589 ----- -0.009 0.606 ----- -0.421 RESID 58 (S): 0.989 -0.179 1.268 1.066 -0.171 0.567 RESID 59 (S): 5.576 -0.084 1.177 1.228 -0.130 0.229 RESID 60 (E): -0.757 -0.040 0.333 2.779 -2.267 0.874 RESID 61 (Q): 0.749 0.071 -2.709 -1.143 -3.476 -0.179 RESID 62 (A): -0.537 0.607 1.003 -0.916 0.246 -0.374 RESID 63 (W): 4.355 -0.541 -1.331 -0.207 -1.675 0.500 RESID 64 (I): 7.935 -0.572 3.019 1.451 -1.750 0.963 RESID 65 (L): 9.339 0.138 1.174 0.749 -2.443 0.298 RESID 66 (R): -1.370 -0.149 -0.129 1.431 -1.001 -0.463 RESID 67 (S): -1.104 -0.852 1.110 -1.237 -0.754 -0.419 RESID 68 (Y): 5.007 -0.198 0.023 1.415 -2.039 0.547 RESID 69 (D): -1.274 -0.109 1.505 -0.467 -1.313 -0.687 RESID 70 (S): 6.128 -0.301 2.826 1.944 -1.594 0.319 RESID 71 (N): 1.667 -0.288 -0.348 1.741 -0.684 -0.324 RESID 72 (S): -2.807 -0.036 -0.224 -0.079 0.287 -1.256 RESID 73 (N): -0.589 0.121 0.192 0.315 0.031 -0.810 RESID 74 (T): -3.337 0.172 3.576 -0.645 1.424 0.444 RESID 75 (W): 2.406 -0.070 0.422 1.127 -0.300 0.179 RESID 76 (T): -1.695 0.159 0.771 -0.019 0.040 0.090 RESID 77 (I): -1.376 -0.131 1.350 1.360 -0.269 0.190 RESID 78 (S): 0.882 0.310 ----- 0.008 -0.108 0.677 RESID 79 (P): ----- -0.244 0.680 0.584 -1.703 ----- RESID 80 (V): 0.048 -0.064 0.669 1.286 0.132 -1.094 RESID 81 (G): -1.979 ----- 0.638 -0.140 ----- 1.189 RESID 82 (S): -2.750 -0.197 ----- -0.799 -1.212 -0.257 RESID 83 (P): ----- -0.239 -0.790 0.920 1.035 ----- RESID 84 (N): 1.448 0.461 0.367 -1.719 0.610 0.061 RESID 85 (S): 0.630 -0.273 1.060 1.393 -2.170 0.277 RESID 86 (Q): 0.927 0.204 4.723 0.292 1.676 0.273 RESID 87 (I): -1.078 -0.083 -0.417 1.573 0.050 -0.052 RESID 88 (G): 4.533 ----- -1.981 -0.757 ----- 0.604 RESID 89 (W): 4.613 -0.425 -0.610 -1.981 -0.721 1.460 RESID 90 (G): 9.190 ----- 1.056 0.861 ----- 0.486 RESID 91 (A): 2.955 0.554 1.400 0.158 1.258 0.345 RESID 92 (G): 3.291 ----- 0.363 1.014 ----- 0.444 RESID 93 (N): -1.872 -0.513 -0.785 1.215 -1.528 -0.022 RESID 94 (V): 0.362 0.561 ----- -1.319 -0.336 -0.687 RESID 95 (P): ----- -0.028 0.246 -0.644 -1.244 ----- RESID 96 (V): -8.384 0.219 -1.243 -1.996 0.973 -0.817 RESID 97 (V): -4.326 0.141 -0.183 0.142 -0.404 0.758 RESID 98 (L): 2.524 0.056 ----- 0.991 0.724 0.023 RESID 99 (P): ----- 0.230 ----- -0.573 -0.614 ----- RESID 100 (P): ----- -0.675 1.486 0.929 0.231 ----- RESID 101 (N): -5.681 -0.147 -3.177 -0.454 -1.999 -2.311 RESID 102 (N): -5.047 -0.825 0.364 0.983 -2.675 0.143 RESID 103 (Y): -0.492 0.334 0.660 -0.550 0.239 0.272 RESID 104 (V): -1.320 0.303 -1.472 -1.793 0.595 -0.317 RESID 105 (W): -1.130 -0.234 -0.073 -1.000 -0.768 -0.045 RESID 106 (T): 2.116 -0.215 0.228 -0.740 -0.287 0.411 RESID 107 (L): -1.631 -0.257 -1.271 1.267 1.600 -0.526 RESID 108 (T): 0.468 0.083 -0.169 -0.996 0.483 0.255 RESID 109 (L): 2.654 -0.838 -0.862 1.871 -4.035 0.476 RESID 110 (T): 3.515 0.227 0.889 -0.269 1.987 -0.750 RESID 111 (S): 1.624 -0.061 -0.522 -0.043 -0.204 0.423 RESID 112 (G): 1.022 ----- 0.291 -1.159 ----- 0.837 RESID 113 (G): -1.773 ----- 4.461 -3.084 ----- 0.077 RESID 114 (Y): 4.261 -0.703 1.081 4.914 -4.519 0.943 RESID 115 (N): 6.666 -0.213 1.076 -1.625 -2.731 0.427 RESID 116 (I): 10.018 -0.213 0.093 2.000 -1.284 0.747 RESID 117 (Q): -3.402 0.912 2.899 -0.365 3.650 0.282 RESID 118 (D): -4.203 0.332 0.721 0.449 -1.335 1.346 RESID 119 (G): 8.237 ----- -0.614 0.081 ----- 1.419 RESID 120 (K): -2.173 -0.201 -0.879 0.796 -0.158 -1.692 RESID 121 (R): -0.628 -0.494 -1.942 0.849 -0.619 -0.336 RESID 122 (T): 3.714 0.276 1.023 -0.913 1.948 2.673 RESID 123 (V): 3.468 -0.070 1.252 0.138 1.879 -0.265 RESID 124 (S): -1.780 0.617 1.650 1.335 1.669 0.303 RESID 125 (W): -0.296 0.409 0.629 -0.805 0.530 0.160 RESID 126 (S): 5.844 -0.183 -1.428 1.538 -0.236 0.502 RESID 127 (L): -4.023 0.361 0.337 -0.926 -2.483 -1.433 RESID 128 (N): 3.458 -0.222 -0.468 1.536 -1.240 -0.042 RESID 129 (N): 0.659 0.134 1.123 1.226 1.344 2.001 RESID 130 (A): 5.476 -0.555 -3.312 -0.644 -1.424 1.962 RESID 131 (T): -1.074 -0.145 -0.294 -0.794 0.375 -0.435 RESID 132 (A): -2.442 -0.284 0.206 1.216 -0.512 0.187 RESID 133 (G): 3.830 ----- -1.380 0.097 ----- 0.159 RESID 134 (E): 1.786 -0.296 0.847 0.561 0.550 -0.144 RESID 135 (E): -0.053 -0.447 -0.851 0.999 -2.846 -0.102 RESID 136 (V): -1.309 -0.385 -1.908 -0.134 0.092 -1.161 RESID 137 (S): -0.045 -0.002 0.709 1.799 -0.738 -0.236 RESID 138 (I): 3.554 -0.958 0.778 0.930 -3.511 -0.163 RESID 139 (G): 3.287 ----- -1.303 1.682 ----- -0.008 RESID 140 (A): 7.511 -0.127 0.340 -1.730 0.145 0.095 RESID 141 (D): 5.678 -0.087 1.044 0.042 -2.269 0.615 RESID 142 (A): 3.248 -0.195 0.714 0.255 0.308 -0.311 RESID 143 (T): 4.846 -0.306 0.203 -0.016 0.153 -0.286 RESID 144 (F): 7.277 -0.325 1.051 4.242 1.141 1.219 RESID 145 (S): -3.106 0.465 1.254 0.834 -0.263 0.856 RESID 146 (G): 0.815 ----- 1.266 0.662 ----- -0.848 RESID 147 (R): 4.496 0.393 -0.707 -0.983 -0.744 0.456 RESID 148 (W): -1.892 -0.348 -0.403 -1.183 -1.310 -0.414 RESID 149 (V): 7.514 -0.364 -0.348 0.539 -3.124 0.813 RESID 150 (I): 0.923 -0.226 0.360 1.378 -2.974 -0.681 RESID 151 (E): 2.682 -0.025 -0.263 0.167 -0.851 -0.022 RESID 152 (K): 2.791 -0.141 0.532 1.707 0.258 0.133 DATA CS_STAT_INFO N RMS: 3.859 ppm Count: 134 Average Difference: -1.104 +/- 3.711 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 159 Average Difference: 0.062 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.415 ppm Count: 133 Average Difference: -0.236 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 145 Average Difference: -0.249 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.594 ppm Count: 131 Average Difference: 0.464 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.734 ppm Count: 134 Average Difference: -0.134 +/- 0.724 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 108.743 1.172 RESID 2 (G): C 174.091 174.091 173.806 0.285 RESID 2 (G): CA 45.028 45.028 45.380 -0.352 RESID 2 (G): H 8.434 8.434 8.998 -0.564 RESID 3 (H): N 117.650 117.650 118.794 -1.144 RESID 3 (H): CA 55.369 55.369 55.021 0.348 RESID 3 (H): CB 28.871 28.871 30.693 -1.822 RESID 3 (H): H 8.324 8.324 7.787 0.537 RESID 4 (H): N 119.132 119.132 116.930 2.202 RESID 4 (H): HA 4.644 4.644 4.977 -0.333 RESID 4 (H): CA 55.337 55.337 55.332 0.005 RESID 4 (H): CB 29.115 29.115 31.751 -2.636 RESID 4 (H): H 8.502 8.502 8.757 -0.255 RESID 6 (H): CB 29.308 29.308 31.171 -1.863 RESID 10 (H): C 174.264 174.264 173.343 0.921 RESID 10 (H): CA 55.507 55.507 55.933 -0.426 RESID 10 (H): CB 29.374 29.374 33.091 -3.717 RESID 11 (S): N 118.350 118.350 115.144 3.206 RESID 11 (S): HA 4.407 4.407 4.766 -0.359 RESID 11 (S): C 174.835 174.835 173.990 0.845 RESID 11 (S): CA 58.711 58.711 57.788 0.923 RESID 11 (S): CB 63.792 63.792 65.161 -1.369 RESID 11 (S): H 8.453 8.453 9.181 -0.728 RESID 12 (G): N 111.081 111.081 107.361 3.720 RESID 12 (G): C 173.879 173.879 172.706 1.173 RESID 12 (G): CA 45.406 45.406 45.523 -0.117 RESID 12 (G): H 8.459 8.459 7.442 1.017 RESID 13 (D): N 120.072 120.072 119.398 0.674 RESID 13 (D): HA 4.652 4.652 4.541 0.111 RESID 13 (D): C 175.977 175.977 175.442 0.535 RESID 13 (D): CA 54.177 54.177 54.327 -0.150 RESID 13 (D): CB 41.122 41.122 41.606 -0.484 RESID 13 (D): H 8.159 8.159 8.178 -0.019 RESID 14 (S): N 116.998 116.998 114.484 2.514 RESID 14 (S): HA 4.747 4.747 4.859 -0.112 RESID 14 (S): CA 56.503 56.503 55.943 0.560 RESID 14 (S): CB 63.472 63.472 64.764 -1.292 RESID 14 (S): H 8.224 8.224 7.512 0.712 RESID 15 (P): HA 4.427 4.427 4.403 0.024 RESID 15 (P): C 176.373 176.373 176.670 -0.297 RESID 15 (P): CA 63.239 63.239 63.279 -0.040 RESID 15 (P): CB 32.142 32.142 32.153 -0.011 RESID 16 (A): N 124.265 124.265 123.473 0.792 RESID 16 (A): HA 4.343 4.343 4.619 -0.276 RESID 16 (A): C 177.516 177.516 175.866 1.650 RESID 16 (A): CA 52.409 52.409 52.476 -0.067 RESID 16 (A): CB 19.302 19.302 20.182 -0.880 RESID 16 (A): H 8.302 8.302 8.682 -0.380 RESID 17 (V): N 119.472 119.472 115.143 4.329 RESID 17 (V): HA 4.232 4.232 4.604 -0.372 RESID 17 (V): C 176.267 176.267 174.714 1.553 RESID 17 (V): CA 62.242 62.242 60.570 1.672 RESID 17 (V): CB 32.976 32.976 33.641 -0.665 RESID 17 (V): H 8.045 8.045 7.565 0.480 RESID 18 (T): N 117.998 117.998 115.788 2.210 RESID 18 (T): HA 4.454 4.454 4.541 -0.087 RESID 18 (T): C 174.187 174.187 173.987 0.200 RESID 18 (T): CA 61.550 61.550 61.185 0.365 RESID 18 (T): CB 70.159 70.159 69.680 0.479 RESID 18 (T): H 8.266 8.266 7.987 0.279 RESID 19 (L): N 125.153 125.153 124.266 0.887 RESID 19 (L): HA 4.261 4.261 4.207 0.054 RESID 19 (L): C 175.616 175.616 176.493 -0.877 RESID 19 (L): CA 55.426 55.426 54.705 0.721 RESID 19 (L): CB 43.375 43.375 41.248 2.127 RESID 19 (L): H 8.060 8.060 8.253 -0.193 RESID 20 (S): N 114.457 114.457 114.771 -0.314 RESID 20 (S): HA 4.928 4.928 4.846 0.082 RESID 20 (S): C 174.117 174.117 173.072 1.045 RESID 20 (S): CA 56.526 56.526 56.868 -0.342 RESID 20 (S): CB 65.679 65.679 65.780 -0.101 RESID 20 (S): H 7.266 7.266 7.826 -0.560 RESID 21 (A): N 125.397 125.397 124.573 0.824 RESID 21 (A): HA 4.684 4.684 4.864 -0.180 RESID 21 (A): C 177.941 177.941 177.633 0.308 RESID 21 (A): CA 53.763 53.763 52.120 1.643 RESID 21 (A): CB 19.209 19.209 18.151 1.058 RESID 21 (A): H 8.984 8.984 8.742 0.242 RESID 22 (G): N 109.452 109.452 111.717 -2.265 RESID 22 (G): C 170.335 170.335 171.617 -1.282 RESID 22 (G): CA 45.362 45.362 45.251 0.111 RESID 22 (G): H 8.405 8.405 8.713 -0.308 RESID 23 (N): N 119.618 119.618 117.956 1.662 RESID 23 (N): HA 5.847 5.847 5.648 0.199 RESID 23 (N): C 175.150 175.150 174.508 0.642 RESID 23 (N): CA 51.790 51.790 53.074 -1.284 RESID 23 (N): CB 38.741 38.741 39.942 -1.201 RESID 23 (N): H 8.086 8.086 8.436 -0.350 RESID 24 (Y): N 120.830 120.830 119.892 0.938 RESID 24 (Y): HA 5.226 5.226 5.400 -0.174 RESID 24 (Y): C 175.585 175.585 174.390 1.195 RESID 24 (Y): CA 58.125 58.125 57.122 1.003 RESID 24 (Y): CB 43.818 43.818 43.850 -0.032 RESID 24 (Y): H 9.915 9.915 9.127 0.788 RESID 25 (I): N 116.462 116.462 113.868 2.594 RESID 25 (I): HA 5.042 5.042 4.954 0.088 RESID 25 (I): C 175.136 175.136 174.227 0.909 RESID 25 (I): CA 60.603 60.603 59.833 0.770 RESID 25 (I): CB 41.194 41.194 41.499 -0.305 RESID 25 (I): H 9.211 9.211 9.183 0.028 RESID 26 (I): N 124.301 124.301 122.780 1.521 RESID 26 (I): HA 4.964 4.964 5.164 -0.200 RESID 26 (I): C 174.761 174.761 174.699 0.062 RESID 26 (I): CA 60.592 60.592 60.447 0.145 RESID 26 (I): CB 41.053 41.053 40.477 0.576 RESID 26 (I): H 9.545 9.545 9.042 0.503 RESID 27 (Y): N 121.435 121.435 124.070 -2.635 RESID 27 (Y): HA 6.177 6.177 5.528 0.649 RESID 27 (Y): C 173.904 173.904 173.633 0.271 RESID 27 (Y): CA 54.623 54.623 55.123 -0.500 RESID 27 (Y): CB 41.781 41.781 41.075 0.706 RESID 27 (Y): H 9.380 9.380 9.179 0.201 RESID 28 (N): N 122.035 122.035 120.076 1.959 RESID 28 (N): HA 3.764 3.764 4.271 -0.507 RESID 28 (N): C 174.302 174.302 176.267 -1.965 RESID 28 (N): CA 55.126 55.126 53.769 1.357 RESID 28 (N): CB 41.406 41.406 39.511 1.895 RESID 28 (N): H 8.473 8.473 8.649 -0.176 RESID 29 (R): N 121.102 121.102 124.597 -3.495 RESID 29 (R): HA 3.844 3.844 4.088 -0.244 RESID 29 (R): C 173.572 173.572 176.697 -3.125 RESID 29 (R): CA 59.310 59.310 58.227 1.083 RESID 29 (R): CB 30.412 30.412 30.616 -0.204 RESID 29 (R): H 7.757 7.757 7.969 -0.212 RESID 30 (V): N 118.325 118.325 120.002 -1.677 RESID 30 (V): HA 3.929 3.929 4.078 -0.149 RESID 30 (V): C 176.163 176.163 175.256 0.907 RESID 30 (V): CA 62.580 62.580 61.503 1.077 RESID 30 (V): CB 30.309 30.309 32.611 -2.301 RESID 30 (V): H 8.960 8.960 8.134 0.826 RESID 31 (L): N 125.358 125.358 127.931 -2.573 RESID 31 (L): HA 4.467 4.467 4.265 0.202 RESID 31 (L): C 179.102 179.102 177.389 1.713 RESID 31 (L): CA 54.037 54.037 55.248 -1.211 RESID 31 (L): CB 45.624 45.624 42.006 3.618 RESID 31 (L): H 8.840 8.840 8.431 0.409 RESID 32 (S): N 116.871 116.871 117.511 -0.640 RESID 32 (S): HA 5.351 5.351 4.908 0.443 RESID 32 (S): CA 57.278 57.278 56.736 0.542 RESID 32 (S): CB 62.111 62.111 63.614 -1.503 RESID 32 (S): H 9.279 9.279 8.528 0.751 RESID 33 (P): HA 3.854 3.854 4.331 -0.477 RESID 33 (P): C 175.113 175.113 177.459 -2.346 RESID 33 (P): CA 65.280 65.280 64.872 0.408 RESID 33 (P): CB 28.497 28.497 31.473 -2.976 RESID 34 (R): N 110.154 110.154 118.522 -8.368 RESID 34 (R): HA 4.466 4.466 4.264 0.202 RESID 34 (R): C 176.792 176.792 177.189 -0.397 RESID 34 (R): CA 54.474 54.474 55.778 -1.304 RESID 34 (R): CB 30.594 30.594 30.519 0.075 RESID 34 (R): H 7.229 7.229 7.736 -0.507 RESID 35 (G): N 110.075 110.075 105.766 4.309 RESID 35 (G): C 173.280 173.280 173.855 -0.575 RESID 35 (G): CA 46.991 46.991 44.865 2.126 RESID 35 (G): H 8.564 8.564 7.929 0.635 RESID 36 (E): N 116.756 116.756 118.948 -2.192 RESID 36 (E): HA 4.340 4.340 4.618 -0.278 RESID 36 (E): C 176.837 176.837 174.917 1.920 RESID 36 (E): CA 54.943 54.943 54.129 0.814 RESID 36 (E): CB 30.163 30.163 32.137 -1.974 RESID 36 (E): H 7.744 7.744 7.690 0.054 RESID 37 (K): N 123.737 123.737 121.298 2.439 RESID 37 (K): HA 4.401 4.401 4.172 0.229 RESID 37 (K): C 176.061 176.061 175.275 0.786 RESID 37 (K): CA 56.873 56.873 57.586 -0.713 RESID 37 (K): CB 33.647 33.647 32.571 1.076 RESID 37 (K): H 8.646 8.646 8.457 0.189 RESID 38 (L): N 126.529 126.529 124.782 1.747 RESID 38 (L): HA 4.226 4.226 4.949 -0.723 RESID 38 (L): C 174.352 174.352 174.511 -0.159 RESID 38 (L): CA 53.322 53.322 54.159 -0.837 RESID 38 (L): CB 41.666 41.666 44.855 -3.189 RESID 38 (L): H 10.448 10.448 8.771 1.677 RESID 39 (A): N 126.895 126.895 128.778 -1.883 RESID 39 (A): HA 5.227 5.227 5.551 -0.324 RESID 39 (A): C 178.749 178.749 176.252 2.497 RESID 39 (A): CA 50.226 50.226 49.208 1.018 RESID 39 (A): CB 21.509 21.509 22.510 -1.001 RESID 39 (A): H 8.758 8.758 9.290 -0.532 RESID 40 (L): N 126.597 126.597 121.964 4.633 RESID 40 (L): HA 4.337 4.337 4.806 -0.469 RESID 40 (L): C 178.329 178.329 177.664 0.665 RESID 40 (L): CA 56.886 56.886 55.751 1.135 RESID 40 (L): CB 43.309 43.309 41.978 1.331 RESID 40 (L): H 9.642 9.642 8.528 1.114 RESID 41 (T): N 126.452 126.452 119.136 7.316 RESID 41 (T): HA 4.914 4.914 5.188 -0.274 RESID 41 (T): C 172.464 172.464 173.441 -0.977 RESID 41 (T): CA 63.267 63.267 61.687 1.580 RESID 41 (T): CB 71.866 71.866 72.120 -0.254 RESID 41 (T): H 9.790 9.790 9.090 0.700 RESID 42 (Y): N 130.518 130.518 127.027 3.491 RESID 42 (Y): HA 5.083 5.083 4.497 0.586 RESID 42 (Y): CA 53.910 53.910 58.243 -4.333 RESID 42 (Y): CB 39.107 39.107 39.623 -0.516 RESID 42 (Y): H 9.413 9.413 8.906 0.507 RESID 43 (P): HA 4.461 4.461 4.358 0.103 RESID 43 (P): CA 63.438 63.438 63.097 0.341 RESID 43 (P): CB 32.675 32.675 32.242 0.433 RESID 44 (G): C 171.689 171.689 173.815 -2.126 RESID 44 (G): CA 45.669 45.669 44.719 0.950 RESID 45 (R): N 113.951 113.951 117.299 -3.348 RESID 45 (R): HA 4.557 4.557 4.709 -0.152 RESID 45 (R): C 175.167 175.167 173.938 1.229 RESID 45 (R): CA 54.144 54.144 53.960 0.184 RESID 45 (R): CB 33.350 33.350 31.716 1.634 RESID 45 (R): H 6.426 6.426 7.292 -0.866 RESID 46 (Q): N 119.093 119.093 119.579 -0.486 RESID 46 (Q): HA 4.423 4.423 4.360 0.063 RESID 46 (Q): C 177.310 177.310 176.537 0.773 RESID 46 (Q): CA 56.636 56.636 55.768 0.868 RESID 46 (Q): CB 30.478 30.478 29.242 1.236 RESID 46 (Q): H 8.684 8.684 8.347 0.337 RESID 47 (R): N 113.762 113.762 116.909 -3.147 RESID 47 (R): HA 3.511 3.511 4.000 -0.489 RESID 47 (R): C 174.095 174.095 175.183 -1.088 RESID 47 (R): CA 58.815 58.815 56.888 1.927 RESID 47 (R): CB 27.785 27.785 27.623 0.162 RESID 47 (R): H 9.748 9.748 8.612 1.136 RESID 48 (T): N 114.684 114.684 109.743 4.941 RESID 48 (T): HA 4.906 4.906 4.822 0.084 RESID 48 (T): CA 60.152 60.152 58.495 1.657 RESID 48 (T): CB 72.019 72.019 70.304 1.715 RESID 48 (T): H 8.141 8.141 7.644 0.497 RESID 49 (P): HA 4.342 4.342 4.781 -0.439 RESID 49 (P): C 175.445 175.445 176.623 -1.178 RESID 49 (P): CA 64.097 64.097 62.269 1.828 RESID 49 (P): CB 32.827 32.827 32.159 0.668 RESID 50 (V): N 123.235 123.235 124.317 -1.082 RESID 50 (V): HA 3.916 3.916 4.054 -0.138 RESID 50 (V): C 174.498 174.498 176.564 -2.066 RESID 50 (V): CA 64.022 64.022 63.819 0.203 RESID 50 (V): CB 32.277 32.277 32.282 -0.005 RESID 50 (V): H 8.185 8.185 8.370 -0.185 RESID 51 (T): N 113.767 113.767 117.040 -3.273 RESID 51 (T): HA 5.340 5.340 5.264 0.076 RESID 51 (T): C 174.791 174.791 173.718 1.073 RESID 51 (T): CA 59.203 59.203 59.507 -0.304 RESID 51 (T): CB 72.699 72.699 71.861 0.839 RESID 51 (T): H 7.049 7.049 8.463 -1.414 RESID 52 (V): N 107.297 107.297 113.240 -5.943 RESID 52 (V): HA 5.502 5.502 5.351 0.151 RESID 52 (V): C 175.630 175.630 174.398 1.232 RESID 52 (V): CA 58.533 58.533 59.522 -0.989 RESID 52 (V): CB 34.843 34.843 35.093 -0.250 RESID 52 (V): H 8.051 8.051 8.336 -0.285 RESID 53 (S): N 114.419 114.419 117.012 -2.593 RESID 53 (S): CB 64.703 64.703 65.923 -1.220 RESID 53 (S): H 8.648 8.648 8.787 -0.139 RESID 54 (P): HA 4.757 4.757 4.854 -0.097 RESID 54 (P): C 177.708 177.708 176.350 1.358 RESID 54 (P): CA 63.398 63.398 62.647 0.751 RESID 54 (P): CB 31.916 31.916 32.428 -0.512 RESID 55 (L): N 128.615 128.615 122.440 6.175 RESID 55 (L): HA 4.486 4.486 4.264 0.222 RESID 55 (L): C 178.618 178.618 176.703 1.915 RESID 55 (L): CA 56.290 56.290 56.059 0.231 RESID 55 (L): CB 43.540 43.540 42.149 1.391 RESID 55 (L): H 8.680 8.680 8.055 0.625 RESID 56 (D): N 126.056 126.056 126.194 -0.138 RESID 56 (D): HA 4.725 4.725 4.723 0.002 RESID 56 (D): C 177.449 177.449 176.765 0.684 RESID 56 (D): CA 53.278 53.278 53.958 -0.680 RESID 56 (D): CB 41.006 41.006 42.336 -1.329 RESID 56 (D): H 9.686 9.686 9.580 0.106 RESID 57 (G): N 109.161 109.161 109.128 0.033 RESID 57 (G): C 174.411 174.411 174.378 0.033 RESID 57 (G): CA 46.036 46.036 45.436 0.600 RESID 57 (G): H 8.138 8.138 8.742 -0.604 RESID 58 (S): N 116.057 116.057 114.972 1.085 RESID 58 (S): HA 4.311 4.311 4.529 -0.218 RESID 58 (S): C 177.216 177.216 175.727 1.489 RESID 58 (S): CA 58.466 58.466 57.182 1.284 RESID 58 (S): CB 64.620 64.620 64.485 0.135 RESID 58 (S): H 8.162 8.162 7.684 0.478 RESID 59 (S): N 119.805 119.805 117.144 2.661 RESID 59 (S): HA 4.041 4.041 4.033 0.008 RESID 59 (S): C 176.656 176.656 175.899 0.757 RESID 59 (S): CA 61.602 61.602 60.836 0.766 RESID 59 (S): CB 62.661 62.661 62.892 -0.231 RESID 59 (S): H 9.019 9.019 8.839 0.180 RESID 60 (E): N 118.614 118.614 118.836 -0.222 RESID 60 (E): HA 4.241 4.241 3.962 0.279 RESID 60 (E): C 177.218 177.218 177.086 0.132 RESID 60 (E): CA 59.511 59.511 58.460 1.051 RESID 60 (E): CB 27.719 27.719 29.478 -1.759 RESID 60 (E): H 8.519 8.519 8.327 0.192 RESID 61 (Q): N 118.739 118.739 115.294 3.445 RESID 61 (Q): HA 5.161 5.161 4.957 0.204 RESID 61 (Q): C 173.161 173.161 175.486 -2.325 RESID 61 (Q): CA 54.258 54.258 54.613 -0.355 RESID 61 (Q): CB 27.939 27.939 30.544 -2.605 RESID 61 (Q): H 7.666 7.666 7.855 -0.189 RESID 62 (A): N 122.479 122.479 123.267 -0.788 RESID 62 (A): HA 5.068 5.068 4.516 0.552 RESID 62 (A): C 176.567 176.567 175.470 1.097 RESID 62 (A): CA 51.141 51.141 51.941 -0.800 RESID 62 (A): CB 20.693 20.693 20.582 0.111 RESID 62 (A): H 7.228 7.228 7.477 -0.249 RESID 63 (W): N 124.886 124.886 119.732 5.154 RESID 63 (W): HA 4.960 4.960 5.524 -0.565 RESID 63 (W): C 174.271 174.271 175.583 -1.312 RESID 63 (W): CA 55.876 55.876 56.123 -0.247 RESID 63 (W): CB 32.019 32.019 33.795 -1.776 RESID 63 (W): H 9.568 9.568 9.071 0.497 RESID 64 (I): N 122.573 122.573 114.988 7.585 RESID 64 (I): HA 4.716 4.716 5.363 -0.647 RESID 64 (I): C 177.143 177.143 174.277 2.866 RESID 64 (I): CA 61.031 61.031 59.589 1.442 RESID 64 (I): CB 40.329 40.329 41.896 -1.567 RESID 64 (I): H 10.260 10.260 9.293 0.967 RESID 65 (L): N 132.354 132.354 123.031 9.323 RESID 65 (L): HA 5.500 5.500 5.354 0.146 RESID 65 (L): C 177.014 177.014 176.050 0.964 RESID 65 (L): CA 54.239 54.239 53.508 0.731 RESID 65 (L): CB 42.436 42.436 44.883 -2.447 RESID 65 (L): H 9.424 9.424 9.145 0.279 RESID 66 (R): N 120.491 120.491 121.375 -0.884 RESID 66 (R): HA 4.870 4.870 5.008 -0.138 RESID 66 (R): C 175.205 175.205 175.162 0.043 RESID 66 (R): CA 54.930 54.930 53.563 1.367 RESID 66 (R): CB 32.930 32.930 33.849 -0.919 RESID 66 (R): H 8.395 8.395 8.959 -0.564 RESID 67 (S): N 119.783 119.783 117.887 1.896 RESID 67 (S): HA 3.068 3.068 3.474 -0.406 RESID 67 (S): C 174.554 174.554 173.595 0.959 RESID 67 (S): CA 58.564 58.564 59.183 -0.619 RESID 67 (S): CB 62.516 62.516 63.450 -0.934 RESID 67 (S): H 8.571 8.571 8.885 -0.314 RESID 68 (Y): N 130.761 130.761 126.495 4.266 RESID 68 (Y): HA 4.442 4.442 4.585 -0.143 RESID 68 (Y): C 174.497 174.497 174.308 0.189 RESID 68 (Y): CA 59.703 59.703 59.029 0.674 RESID 68 (Y): CB 39.136 39.136 41.489 -2.353 RESID 68 (Y): H 8.524 8.524 7.955 0.569 RESID 69 (D): N 116.748 116.748 117.730 -0.982 RESID 69 (D): HA 4.585 4.585 4.740 -0.155 RESID 69 (D): C 176.343 176.343 174.700 1.643 RESID 69 (D): CA 52.870 52.870 53.275 -0.405 RESID 69 (D): CB 41.874 41.874 43.265 -1.391 RESID 69 (D): H 6.988 6.988 7.727 -0.739 RESID 70 (S): N 123.125 123.125 116.640 6.485 RESID 70 (S): HA 4.256 4.256 4.572 -0.316 RESID 70 (S): C 177.052 177.052 175.025 2.027 RESID 70 (S): CA 60.839 60.839 58.752 2.087 RESID 70 (S): CB 62.553 62.553 64.359 -1.806 RESID 70 (S): H 8.754 8.754 8.388 0.366 RESID 71 (N): N 119.889 119.889 120.409 -0.520 RESID 71 (N): HA 4.536 4.536 4.821 -0.285 RESID 71 (N): C 176.267 176.267 176.676 -0.409 RESID 71 (N): CA 55.799 55.799 54.200 1.599 RESID 71 (N): CB 38.577 38.577 38.853 -0.276 RESID 71 (N): H 8.314 8.314 8.456 -0.142 RESID 72 (S): N 112.068 112.068 114.987 -2.919 RESID 72 (S): HA 4.540 4.540 4.624 -0.084 RESID 72 (S): C 173.732 173.732 173.767 -0.035 RESID 72 (S): CA 57.751 57.751 58.164 -0.413 RESID 72 (S): CB 63.985 63.985 64.620 -0.635 RESID 72 (S): H 7.520 7.520 8.818 -1.298 RESID 73 (N): N 117.412 117.412 117.475 -0.063 RESID 73 (N): HA 4.476 4.476 4.418 0.058 RESID 73 (N): C 173.430 173.430 173.253 0.177 RESID 73 (N): CA 54.537 54.537 54.191 0.346 RESID 73 (N): CB 37.089 37.089 37.225 -0.136 RESID 73 (N): H 7.881 7.881 8.857 -0.976 RESID 74 (T): N 103.610 103.610 107.002 -3.392 RESID 74 (T): HA 5.507 5.507 5.512 -0.005 RESID 74 (T): C 177.237 177.237 173.536 3.701 RESID 74 (T): CA 59.633 59.633 60.237 -0.604 RESID 74 (T): CB 72.103 72.103 71.195 0.908 RESID 74 (T): H 7.727 7.727 7.270 0.457 RESID 75 (W): N 124.666 124.666 121.913 2.753 RESID 75 (W): HA 5.170 5.170 5.423 -0.253 RESID 75 (W): C 176.062 176.062 175.276 0.786 RESID 75 (W): CA 57.663 57.663 56.898 0.765 RESID 75 (W): CB 33.213 33.213 34.017 -0.804 RESID 75 (W): H 9.409 9.409 9.426 -0.017 RESID 76 (T): N 110.767 110.767 110.614 0.153 RESID 76 (T): HA 5.092 5.092 4.974 0.118 RESID 76 (T): C 174.551 174.551 173.391 1.160 RESID 76 (T): CA 60.584 60.584 60.643 -0.059 RESID 76 (T): CB 71.472 71.472 71.471 0.001 RESID 76 (T): H 9.430 9.430 9.374 0.056 RESID 77 (I): N 121.419 121.419 123.332 -1.913 RESID 77 (I): HA 5.065 5.065 5.277 -0.212 RESID 77 (I): C 176.155 176.155 174.863 1.292 RESID 77 (I): CA 61.926 61.926 60.777 1.149 RESID 77 (I): CB 40.811 40.811 41.496 -0.685 RESID 77 (I): H 9.196 9.196 9.041 0.155 RESID 78 (S): N 121.963 121.963 120.865 1.098 RESID 78 (S): HA 5.584 5.584 5.268 0.316 RESID 78 (S): CA 55.733 55.733 55.910 -0.177 RESID 78 (S): CB 65.891 65.891 65.999 -0.107 RESID 78 (S): H 9.133 9.133 8.658 0.475 RESID 79 (P): HA 3.814 3.814 4.073 -0.259 RESID 79 (P): C 178.105 178.105 177.251 0.854 RESID 79 (P): CA 62.746 62.746 62.103 0.643 RESID 79 (P): CB 30.216 30.216 31.837 -1.621 RESID 80 (V): N 121.939 121.939 122.773 -0.834 RESID 80 (V): HA 3.559 3.559 3.681 -0.122 RESID 80 (V): C 177.678 177.678 177.105 0.573 RESID 80 (V): CA 66.091 66.091 64.870 1.221 RESID 80 (V): CB 31.550 31.550 31.438 0.112 RESID 80 (V): H 7.345 7.345 8.429 -1.084 RESID 81 (G): N 104.563 104.563 107.044 -2.481 RESID 81 (G): C 174.942 174.942 174.473 0.469 RESID 81 (G): CA 45.103 45.103 45.637 -0.534 RESID 81 (G): H 8.945 8.945 7.427 1.518 RESID 82 (S): N 111.874 111.874 115.108 -3.234 RESID 82 (S): HA 4.619 4.619 4.718 -0.099 RESID 82 (S): CA 55.607 55.607 55.111 0.496 RESID 82 (S): CB 62.293 62.293 63.688 -1.395 RESID 82 (S): H 6.959 6.959 7.177 -0.218 RESID 83 (P): HA 4.329 4.329 4.442 -0.113 RESID 83 (P): C 176.569 176.569 177.598 -1.029 RESID 83 (P): CA 65.265 65.265 64.109 1.156 RESID 83 (P): CB 32.753 32.753 31.893 0.860 RESID 84 (N): N 116.421 116.421 114.826 1.595 RESID 84 (N): HA 4.982 4.982 4.562 0.420 RESID 84 (N): C 175.953 175.953 175.053 0.900 RESID 84 (N): CA 52.887 52.887 53.953 -1.066 RESID 84 (N): CB 38.821 38.821 38.089 0.732 RESID 84 (N): H 8.489 8.489 8.604 -0.115 RESID 85 (S): N 114.678 114.678 113.593 1.085 RESID 85 (S): HA 4.613 4.613 4.802 -0.189 RESID 85 (S): C 172.917 172.917 172.264 0.653 RESID 85 (S): CA 59.267 59.267 57.435 1.832 RESID 85 (S): CB 64.480 64.480 65.629 -1.149 RESID 85 (S): H 7.982 7.982 7.624 0.358 RESID 86 (Q): N 118.988 118.988 116.132 2.856 RESID 86 (Q): HA 5.451 5.451 5.220 0.231 RESID 86 (Q): C 179.177 179.177 174.943 4.234 RESID 86 (Q): CA 54.365 54.365 54.021 0.344 RESID 86 (Q): CB 34.650 34.650 32.694 1.956 RESID 86 (Q): H 9.414 9.414 8.958 0.456 RESID 87 (I): N 119.732 119.732 120.970 -1.238 RESID 87 (I): HA 4.634 4.634 4.536 0.098 RESID 87 (I): C 176.507 176.507 176.869 -0.362 RESID 87 (I): CA 63.494 63.494 62.695 0.799 RESID 87 (I): CB 38.268 38.268 37.684 0.584 RESID 87 (I): H 8.863 8.863 8.917 -0.054 RESID 88 (G): N 118.300 118.300 114.818 3.482 RESID 88 (G): C 170.546 170.546 171.980 -1.434 RESID 88 (G): CA 43.391 43.391 44.758 -1.367 RESID 88 (G): H 9.739 9.739 9.275 0.464 RESID 89 (W): N 126.107 126.107 120.839 5.268 RESID 89 (W): HA 4.512 4.512 5.360 -0.848 RESID 89 (W): C 176.074 176.074 175.505 0.569 RESID 89 (W): CA 56.162 56.162 55.418 0.744 RESID 89 (W): CB 30.349 30.349 32.860 -2.511 RESID 89 (W): H 9.872 9.872 8.141 1.731 RESID 90 (G): N 115.792 115.792 108.789 7.003 RESID 90 (G): C 174.246 174.246 173.438 0.808 RESID 90 (G): CA 45.360 45.360 45.043 0.317 RESID 90 (G): H 8.953 8.953 8.555 0.398 RESID 91 (A): N 123.941 123.941 120.426 3.515 RESID 91 (A): HA 4.231 4.231 2.995 1.236 RESID 91 (A): C 178.553 178.553 177.562 0.991 RESID 91 (A): CA 53.493 53.493 52.805 0.688 RESID 91 (A): CB 18.327 18.327 17.630 0.697 RESID 91 (A): H 8.361 8.361 7.011 1.350 RESID 92 (G): N 109.115 109.115 105.765 3.350 RESID 92 (G): C 174.443 174.443 174.322 0.121 RESID 92 (G): CA 45.222 45.222 44.158 1.064 RESID 92 (G): H 8.814 8.814 8.273 0.541 RESID 93 (N): N 114.247 114.247 115.251 -1.004 RESID 93 (N): HA 4.417 4.417 4.904 -0.487 RESID 93 (N): C 172.621 172.621 173.394 -0.773 RESID 93 (N): CA 55.183 55.183 54.143 1.040 RESID 93 (N): CB 36.270 36.270 37.917 -1.647 RESID 93 (N): H 8.623 8.623 8.811 -0.188 RESID 94 (V): N 112.572 112.572 111.966 0.606 RESID 94 (V): HA 5.100 5.100 4.602 0.498 RESID 94 (V): CA 56.702 56.702 58.087 -1.385 RESID 94 (V): CB 34.101 34.101 34.281 -0.179 RESID 94 (V): H 6.953 6.953 7.635 -0.682 RESID 95 (P): HA 4.885 4.885 4.969 -0.084 RESID 95 (P): C 176.117 176.117 175.946 0.171 RESID 95 (P): CA 61.249 61.249 61.764 -0.515 RESID 95 (P): CB 30.763 30.763 31.915 -1.152 RESID 96 (V): N 113.170 113.170 116.693 -3.523 RESID 96 (V): HA 4.724 4.724 4.886 -0.162 RESID 96 (V): C 173.693 173.693 175.008 -1.315 RESID 96 (V): CA 58.947 58.947 59.315 -0.368 RESID 96 (V): CB 37.392 37.392 35.703 1.690 RESID 96 (V): H 8.228 8.228 8.845 -0.617 RESID 97 (V): N 122.149 122.149 121.865 0.284 RESID 97 (V): HA 4.662 4.662 4.353 0.309 RESID 97 (V): C 174.817 174.817 174.940 -0.123 RESID 97 (V): CA 63.524 63.524 63.740 -0.216 RESID 97 (V): CB 31.364 31.364 31.821 -0.457 RESID 97 (V): H 8.900 8.900 8.446 0.454 RESID 98 (L): N 129.879 129.879 129.306 0.573 RESID 98 (L): HA 5.052 5.052 4.896 0.156 RESID 98 (L): CA 52.739 52.739 51.616 1.123 RESID 98 (L): CB 46.171 46.171 46.333 -0.162 RESID 98 (L): H 9.327 9.327 9.100 0.227 RESID 99 (P): HA 4.774 4.774 4.663 0.111 RESID 99 (P): CA 61.511 61.511 62.249 -0.738 RESID 99 (P): CB 30.469 30.469 31.453 -0.985 RESID 100 (P): HA 3.943 3.943 4.641 -0.698 RESID 100 (P): C 177.238 177.238 175.819 1.419 RESID 100 (P): CA 63.927 63.927 63.086 0.841 RESID 100 (P): CB 32.376 32.376 32.344 0.032 RESID 101 (N): N 118.409 118.409 123.839 -5.430 RESID 101 (N): HA 4.476 4.476 4.734 -0.258 RESID 101 (N): C 170.708 170.708 173.854 -3.146 RESID 101 (N): CA 53.024 53.024 53.247 -0.223 RESID 101 (N): CB 37.551 37.551 39.530 -1.979 RESID 101 (N): H 6.971 6.971 9.421 -2.450 RESID 102 (N): N 112.776 112.776 117.386 -4.610 RESID 102 (N): HA 3.787 3.787 4.672 -0.885 RESID 102 (N): C 173.806 173.806 174.296 -0.490 RESID 102 (N): CA 54.087 54.087 53.046 1.041 RESID 102 (N): CB 37.185 37.185 39.699 -2.514 RESID 102 (N): H 7.970 7.970 7.966 0.004 RESID 103 (Y): N 119.975 119.975 122.032 -2.057 RESID 103 (Y): HA 4.543 4.543 4.288 0.255 RESID 103 (Y): C 175.661 175.661 175.286 0.375 RESID 103 (Y): CA 57.839 57.839 57.507 0.332 RESID 103 (Y): CB 38.096 38.096 35.726 2.370 RESID 103 (Y): H 7.765 7.765 7.854 -0.089 RESID 104 (V): N 115.353 115.353 115.348 0.005 RESID 104 (V): HA 5.177 5.177 4.293 0.884 RESID 104 (V): C 172.244 172.244 175.282 -3.038 RESID 104 (V): CA 57.607 57.607 61.500 -3.893 RESID 104 (V): CB 35.973 35.973 32.591 3.382 RESID 104 (V): H 7.325 7.325 7.571 -0.246 RESID 105 (W): N 118.723 118.723 121.231 -2.508 RESID 105 (W): HA 4.827 4.827 4.904 -0.077 RESID 105 (W): C 175.772 175.772 175.092 0.680 RESID 105 (W): CA 54.765 54.765 55.854 -1.089 RESID 105 (W): CB 32.498 32.498 33.092 -0.594 RESID 105 (W): H 8.835 8.835 8.934 -0.099 RESID 106 (T): N 121.468 121.468 117.437 4.031 RESID 106 (T): HA 4.883 4.883 5.326 -0.443 RESID 106 (T): C 174.459 174.459 173.582 0.877 RESID 106 (T): CA 62.125 62.125 61.937 0.188 RESID 106 (T): CB 69.467 69.467 70.498 -1.031 RESID 106 (T): H 9.571 9.571 9.127 0.444 RESID 107 (L): N 127.098 127.098 127.174 -0.076 RESID 107 (L): HA 4.822 4.822 5.101 -0.279 RESID 107 (L): C 175.229 175.229 176.676 -1.447 RESID 107 (L): CA 53.582 53.582 53.426 0.156 RESID 107 (L): CB 41.399 41.399 43.424 -2.025 RESID 107 (L): H 7.619 7.619 8.154 -0.535 RESID 108 (T): N 119.647 119.647 120.896 -1.249 RESID 108 (T): HA 4.386 4.386 4.573 -0.187 RESID 108 (T): C 173.286 173.286 172.928 0.358 RESID 108 (T): CA 62.217 62.217 61.664 0.553 RESID 108 (T): CB 70.076 70.076 70.693 -0.617 RESID 108 (T): H 8.068 8.068 8.976 -0.908 RESID 109 (L): N 130.409 130.409 130.344 0.065 RESID 109 (L): HA 3.510 3.510 4.084 -0.574 RESID 109 (L): C 175.179 175.179 176.004 -0.825 RESID 109 (L): CA 55.277 55.277 54.274 1.003 RESID 109 (L): CB 40.598 40.598 43.395 -2.797 RESID 109 (L): H 8.900 8.900 8.689 0.211 RESID 110 (T): N 120.205 120.205 115.494 4.711 RESID 110 (T): HA 4.894 4.894 4.660 0.234 RESID 110 (T): C 176.376 176.376 175.442 0.934 RESID 110 (T): CA 60.103 60.103 60.639 -0.536 RESID 110 (T): CB 72.953 72.953 70.787 2.166 RESID 110 (T): H 7.665 7.665 8.471 -0.806 RESID 111 (S): N 117.022 117.022 114.468 2.554 RESID 111 (S): HA 4.190 4.190 4.214 -0.024 RESID 111 (S): C 174.720 174.720 175.165 -0.445 RESID 111 (S): CA 60.745 60.745 59.765 0.980 RESID 111 (S): CB 62.659 62.659 62.779 -0.120 RESID 111 (S): H 9.133 9.133 8.527 0.606 RESID 112 (G): N 107.314 107.314 106.719 0.595 RESID 112 (G): C 172.942 172.942 172.877 0.065 RESID 112 (G): CA 44.142 44.142 45.128 -0.986 RESID 112 (G): H 8.239 8.239 7.403 0.836 RESID 113 (G): N 105.588 105.588 107.243 -1.655 RESID 113 (G): C 175.795 175.795 172.152 3.643 RESID 113 (G): CA 42.724 42.724 45.714 -2.990 RESID 113 (G): H 7.433 7.433 7.253 0.180 RESID 114 (Y): N 121.585 121.585 118.623 2.962 RESID 114 (Y): HA 4.842 4.842 5.293 -0.451 RESID 114 (Y): C 175.587 175.587 174.746 0.841 RESID 114 (Y): CA 61.238 61.238 56.650 4.588 RESID 114 (Y): CB 38.793 38.793 43.274 -4.481 RESID 114 (Y): H 9.691 9.691 8.949 0.742 RESID 115 (N): N 123.303 123.303 116.021 7.282 RESID 115 (N): HA 5.075 5.075 5.330 -0.255 RESID 115 (N): C 174.239 174.239 173.410 0.829 RESID 115 (N): CA 51.065 51.065 52.667 -1.602 RESID 115 (N): CB 40.542 40.542 43.546 -3.004 RESID 115 (N): H 9.363 9.363 8.881 0.482 RESID 116 (I): N 130.562 130.562 120.171 10.391 RESID 116 (I): HA 4.236 4.236 4.615 -0.379 RESID 116 (I): C 173.936 173.936 173.986 -0.050 RESID 116 (I): CA 62.066 62.066 60.148 1.918 RESID 116 (I): CB 37.326 37.326 39.712 -2.386 RESID 116 (I): H 9.468 9.468 8.734 0.734 RESID 117 (Q): N 121.811 121.811 123.729 -1.918 RESID 117 (Q): HA 5.870 5.870 4.702 1.168 RESID 117 (Q): C 177.747 177.747 174.266 3.481 RESID 117 (Q): CA 53.156 53.156 53.602 -0.446 RESID 117 (Q): CB 37.420 37.420 33.615 3.805 RESID 117 (Q): H 8.836 8.836 8.651 0.185 RESID 118 (D): N 116.489 116.489 119.689 -3.200 RESID 118 (D): HA 4.827 4.827 4.717 0.110 RESID 118 (D): C 178.434 178.434 177.445 0.989 RESID 118 (D): CA 54.701 54.701 52.604 2.097 RESID 118 (D): CB 39.993 39.993 41.322 -1.329 RESID 118 (D): H 9.492 9.492 8.516 0.976 RESID 119 (G): N 113.761 113.761 105.329 8.432 RESID 119 (G): C 174.130 174.130 174.699 -0.569 RESID 119 (G): CA 46.711 46.711 46.730 -0.019 RESID 119 (G): H 10.193 10.193 8.666 1.527 RESID 120 (K): N 114.165 114.165 118.604 -4.439 RESID 120 (K): HA 4.346 4.346 4.315 0.031 RESID 120 (K): C 175.032 175.032 177.020 -1.988 RESID 120 (K): CA 55.737 55.737 56.394 -0.657 RESID 120 (K): CB 32.698 32.698 32.307 0.391 RESID 120 (K): H 6.552 6.552 8.159 -1.607 RESID 121 (R): N 116.377 116.377 115.391 0.986 RESID 121 (R): HA 3.562 3.562 4.034 -0.472 RESID 121 (R): C 175.048 175.048 176.850 -1.802 RESID 121 (R): CA 58.164 58.164 57.598 0.566 RESID 121 (R): CB 26.672 26.672 27.256 -0.584 RESID 121 (R): H 7.608 7.608 8.695 -1.087 RESID 122 (T): N 113.874 113.874 109.444 4.430 RESID 122 (T): HA 4.518 4.518 4.269 0.249 RESID 122 (T): C 175.283 175.283 174.034 1.249 RESID 122 (T): CA 62.744 62.744 63.401 -0.657 RESID 122 (T): CB 71.739 71.739 69.438 2.301 RESID 122 (T): H 11.293 11.293 8.251 3.042 RESID 123 (V): N 118.928 118.928 113.704 5.224 RESID 123 (V): HA 4.786 4.786 4.910 -0.124 RESID 123 (V): C 174.592 174.592 173.657 0.935 RESID 123 (V): CA 60.369 60.369 60.184 0.185 RESID 123 (V): CB 37.229 37.229 35.471 1.758 RESID 123 (V): H 8.265 8.265 7.241 1.024 RESID 124 (S): N 112.714 112.714 114.192 -1.478 RESID 124 (S): HA 5.812 5.812 5.117 0.695 RESID 124 (S): C 175.334 175.334 173.622 1.712 RESID 124 (S): CA 57.979 57.979 57.328 0.651 RESID 124 (S): CB 67.321 67.321 65.830 1.491 RESID 124 (S): H 9.127 9.127 8.669 0.458 RESID 125 (W): N 125.209 125.209 125.525 -0.316 RESID 125 (W): HA 5.627 5.627 5.153 0.474 RESID 125 (W): C 178.008 178.008 177.375 0.633 RESID 125 (W): CA 55.392 55.392 56.240 -0.848 RESID 125 (W): CB 29.926 29.926 29.137 0.789 RESID 125 (W): H 8.887 8.887 8.596 0.291 RESID 126 (S): N 119.520 119.520 114.197 5.323 RESID 126 (S): HA 5.432 5.432 5.422 0.010 RESID 126 (S): C 171.577 171.577 172.906 -1.329 RESID 126 (S): CA 58.607 58.607 57.313 1.294 RESID 126 (S): CB 66.261 66.261 66.470 -0.209 RESID 126 (S): H 9.869 9.869 9.382 0.487 RESID 127 (L): N 113.677 113.677 119.178 -5.501 RESID 127 (L): HA 5.130 5.130 4.719 0.411 RESID 127 (L): C 176.487 176.487 176.655 -0.168 RESID 127 (L): CA 52.512 52.512 53.217 -0.705 RESID 127 (L): CB 43.580 43.580 44.840 -1.260 RESID 127 (L): H 6.534 6.534 8.367 -1.833 RESID 128 (N): N 121.694 121.694 118.524 3.170 RESID 128 (N): HA 4.660 4.660 4.761 -0.101 RESID 128 (N): C 175.425 175.425 175.653 -0.228 RESID 128 (N): CA 55.952 55.952 54.159 1.793 RESID 128 (N): CB 39.232 39.232 39.822 -0.590 RESID 128 (N): H 8.680 8.680 8.878 -0.198 RESID 129 (N): N 118.808 118.808 117.760 1.048 RESID 129 (N): HA 4.986 4.986 4.792 0.194 RESID 129 (N): C 175.767 175.767 174.629 1.138 RESID 129 (N): CA 54.061 54.061 52.825 1.236 RESID 129 (N): CB 41.171 41.171 39.624 1.547 RESID 129 (N): H 10.684 10.684 8.262 2.422 RESID 130 (A): N 127.747 127.747 120.788 6.959 RESID 130 (A): HA 3.556 3.556 4.007 -0.451 RESID 130 (A): C 172.520 172.520 175.571 -3.051 RESID 130 (A): CA 52.587 52.587 52.863 -0.276 RESID 130 (A): CB 16.178 16.178 17.901 -1.723 RESID 130 (A): H 10.346 10.346 8.286 2.060 RESID 131 (T): N 105.530 105.530 109.123 -3.593 RESID 131 (T): HA 4.446 4.446 4.512 -0.066 RESID 131 (T): C 173.606 173.606 173.859 -0.253 RESID 131 (T): CA 58.311 58.311 59.383 -1.072 RESID 131 (T): CB 71.614 71.614 71.543 0.071 RESID 131 (T): H 7.048 7.048 7.557 -0.509 RESID 132 (A): N 121.772 121.772 123.719 -1.947 RESID 132 (A): HA 3.730 3.730 4.157 -0.426 RESID 132 (A): C 178.759 178.759 178.422 0.337 RESID 132 (A): CA 54.238 54.238 52.682 1.556 RESID 132 (A): CB 18.371 18.371 18.198 0.173 RESID 132 (A): H 8.932 8.932 8.534 0.398 RESID 133 (G): N 113.923 113.923 111.675 2.248 RESID 133 (G): C 173.425 173.425 174.789 -1.364 RESID 133 (G): CA 45.223 45.223 44.851 0.372 RESID 133 (G): H 8.961 8.961 8.871 0.090 RESID 134 (E): N 123.206 123.206 121.733 1.473 RESID 134 (E): HA 3.954 3.954 4.317 -0.363 RESID 134 (E): C 176.144 176.144 175.446 0.698 RESID 134 (E): CA 57.261 57.261 56.337 0.924 RESID 134 (E): CB 31.079 31.079 30.526 0.553 RESID 134 (E): H 7.582 7.582 7.778 -0.196 RESID 135 (E): N 121.970 121.970 118.673 3.297 RESID 135 (E): HA 4.319 4.319 4.773 -0.454 RESID 135 (E): C 175.674 175.674 176.356 -0.682 RESID 135 (E): CA 55.936 55.936 55.048 0.888 RESID 135 (E): CB 28.741 28.741 31.432 -2.691 RESID 135 (E): H 8.257 8.257 8.491 -0.234 RESID 136 (V): N 123.620 123.620 125.571 -1.951 RESID 136 (V): HA 3.692 3.692 4.091 -0.399 RESID 136 (V): C 173.701 173.701 174.624 -0.923 RESID 136 (V): CA 63.687 63.687 62.930 0.757 RESID 136 (V): CB 31.940 31.940 32.627 -0.686 RESID 136 (V): H 7.217 7.217 7.877 -0.660 RESID 137 (S): N 118.884 118.884 120.372 -1.488 RESID 137 (S): HA 4.893 4.893 4.767 0.126 RESID 137 (S): C 173.718 173.718 172.871 0.847 RESID 137 (S): CA 57.808 57.808 56.212 1.596 RESID 137 (S): CB 64.943 64.943 65.444 -0.501 RESID 137 (S): H 8.474 8.474 8.839 -0.365 RESID 138 (I): N 124.104 124.104 120.284 3.820 RESID 138 (I): HA 4.133 4.133 5.136 -1.003 RESID 138 (I): C 176.077 176.077 175.408 0.669 RESID 138 (I): CA 61.039 61.039 59.942 1.097 RESID 138 (I): CB 38.718 38.718 41.905 -3.187 RESID 138 (I): H 7.932 7.932 8.187 -0.255 RESID 139 (G): N 115.613 115.613 112.302 3.311 RESID 139 (G): C 171.871 171.871 173.215 -1.344 RESID 139 (G): CA 47.216 47.216 45.280 1.936 RESID 139 (G): H 8.505 8.505 8.631 -0.126 RESID 140 (A): N 128.898 128.898 121.449 7.449 RESID 140 (A): HA 4.372 4.372 4.546 -0.174 RESID 140 (A): C 177.939 177.939 177.413 0.526 RESID 140 (A): CA 52.665 52.665 54.391 -1.726 RESID 140 (A): CB 19.190 19.190 19.210 -0.020 RESID 140 (A): H 8.520 8.520 8.324 0.196 RESID 141 (D): N 120.771 120.771 115.491 5.280 RESID 141 (D): HA 4.580 4.580 4.668 -0.088 RESID 141 (D): C 175.295 175.295 174.003 1.292 RESID 141 (D): CA 53.658 53.658 53.614 0.044 RESID 141 (D): CB 40.514 40.514 42.821 -2.307 RESID 141 (D): H 8.516 8.516 7.931 0.585 RESID 142 (A): N 125.510 125.510 121.856 3.654 RESID 142 (A): HA 4.488 4.488 4.660 -0.172 RESID 142 (A): C 177.697 177.697 177.594 0.103 RESID 142 (A): CA 51.905 51.905 51.622 0.283 RESID 142 (A): CB 21.518 21.518 20.936 0.581 RESID 142 (A): H 7.859 7.859 8.143 -0.284 RESID 143 (T): N 118.345 118.345 114.770 3.575 RESID 143 (T): HA 3.700 3.700 4.098 -0.398 RESID 143 (T): C 175.422 175.422 174.937 0.485 RESID 143 (T): CA 64.609 64.609 64.590 0.019 RESID 143 (T): CB 69.243 69.243 69.061 0.182 RESID 143 (T): H 8.256 8.256 8.400 -0.144 RESID 144 (F): N 118.570 118.570 111.212 7.358 RESID 144 (F): HA 4.318 4.318 4.855 -0.537 RESID 144 (F): C 176.217 176.217 175.059 1.158 RESID 144 (F): CA 61.381 61.381 57.002 4.380 RESID 144 (F): CB 39.462 39.462 38.075 1.387 RESID 144 (F): H 8.717 8.717 7.365 1.352 RESID 145 (S): N 113.661 113.661 118.370 -4.709 RESID 145 (S): HA 4.850 4.850 4.258 0.592 RESID 145 (S): C 176.622 176.622 175.168 1.454 RESID 145 (S): CA 59.453 59.453 59.942 -0.489 RESID 145 (S): CB 62.390 62.390 62.445 -0.055 RESID 145 (S): H 8.676 8.676 7.836 0.840 RESID 146 (G): N 109.232 109.232 107.926 1.306 RESID 146 (G): C 174.279 174.279 173.969 0.310 RESID 146 (G): CA 44.879 44.879 44.243 0.636 RESID 146 (G): H 7.458 7.458 8.180 -0.722 RESID 147 (R): N 123.018 123.018 121.344 1.674 RESID 147 (R): HA 5.432 5.432 4.758 0.674 RESID 147 (R): C 173.815 173.815 175.174 -1.359 RESID 147 (R): CA 52.273 52.273 55.431 -3.158 RESID 147 (R): CB 32.740 32.740 31.712 1.028 RESID 147 (R): H 7.569 7.569 7.683 -0.114 RESID 148 (W): N 118.416 118.416 120.917 -2.501 RESID 148 (W): HA 4.831 4.831 5.229 -0.398 RESID 148 (W): C 174.346 174.346 174.771 -0.425 RESID 148 (W): CA 55.649 55.649 56.725 -1.077 RESID 148 (W): CB 31.991 31.991 33.632 -1.641 RESID 148 (W): H 8.710 8.710 9.245 -0.535 RESID 149 (V): N 125.860 125.860 118.372 7.488 RESID 149 (V): HA 4.119 4.119 4.485 -0.366 RESID 149 (V): C 173.558 173.558 173.987 -0.429 RESID 149 (V): CA 61.708 61.708 60.942 0.766 RESID 149 (V): CB 32.459 32.459 35.493 -3.034 RESID 149 (V): H 9.694 9.694 8.962 0.732 RESID 150 (I): N 125.094 125.094 122.904 2.190 RESID 150 (I): HA 4.834 4.834 5.076 -0.242 RESID 150 (I): C 175.551 175.551 174.943 0.608 RESID 150 (I): CA 60.985 60.985 59.388 1.597 RESID 150 (I): CB 38.754 38.754 41.424 -2.670 RESID 150 (I): H 7.745 7.745 8.093 -0.348 RESID 151 (E): N 126.812 126.812 124.312 2.500 RESID 151 (E): HA 4.865 4.865 4.710 0.155 RESID 151 (E): C 174.295 174.295 174.416 -0.121 RESID 151 (E): CA 54.687 54.687 54.971 -0.284 RESID 151 (E): CB 33.871 33.871 34.466 -0.595 RESID 151 (E): H 8.929 8.929 8.844 0.085 RESID 152 (K): N 126.748 126.748 124.306 2.442 RESID 152 (K): HA 3.836 3.836 3.938 -0.102 RESID 152 (K): C 176.297 176.297 175.956 0.341 RESID 152 (K): CA 57.492 57.492 56.016 1.476 RESID 152 (K): CB 33.304 33.304 32.672 0.632 RESID 152 (K): H 8.661 8.661 8.433 0.228 N HA C CA CB H RESID 3 (H): -1.144 ----- ----- 0.348 -1.822 0.537 RESID 4 (H): 2.202 -0.333 ----- 0.005 -2.636 -0.255 RESID 6 (H): ----- ----- ----- ----- -1.863 ----- RESID 10 (H): ----- ----- 0.921 -0.426 -3.717 ----- RESID 11 (S): 3.206 -0.359 0.845 0.923 -1.369 -0.728 RESID 12 (G): 3.720 ----- 1.173 -0.117 ----- 1.017 RESID 13 (D): 0.674 0.111 0.535 -0.150 -0.484 -0.019 RESID 14 (S): 2.514 -0.112 ----- 0.560 -1.292 0.712 RESID 15 (P): ----- 0.024 -0.297 -0.040 -0.011 ----- RESID 16 (A): 0.792 -0.276 1.650 -0.067 -0.880 -0.380 RESID 17 (V): 4.329 -0.372 1.553 1.672 -0.665 0.480 RESID 18 (T): 2.210 -0.087 0.200 0.365 0.479 0.279 RESID 19 (L): 0.887 0.054 -0.877 0.721 2.127 -0.193 RESID 20 (S): -0.314 0.082 1.045 -0.342 -0.101 -0.560 RESID 21 (A): 0.824 -0.180 0.308 1.643 1.058 0.242 RESID 22 (G): -2.265 ----- -1.282 0.111 ----- -0.308 RESID 23 (N): 1.662 0.199 0.642 -1.284 -1.201 -0.350 RESID 24 (Y): 0.938 -0.174 1.195 1.003 -0.032 0.788 RESID 25 (I): 2.594 0.088 0.909 0.770 -0.305 0.028 RESID 26 (I): 1.521 -0.200 0.062 0.145 0.576 0.503 RESID 27 (Y): -2.635 0.649 0.271 -0.500 0.706 0.201 RESID 28 (N): 1.959 -0.507 -1.965 1.357 1.895 -0.176 RESID 29 (R): -3.495 -0.244 -3.125 1.083 -0.204 -0.212 RESID 30 (V): -1.677 -0.149 0.907 1.077 -2.301 0.826 RESID 31 (L): -2.573 0.202 1.713 -1.211 3.618 0.409 RESID 32 (S): -0.640 0.443 ----- 0.542 -1.503 0.751 RESID 33 (P): ----- -0.477 -2.346 0.408 -2.976 ----- RESID 34 (R): -8.368 0.202 -0.397 -1.304 0.075 -0.507 RESID 35 (G): 4.309 ----- -0.575 2.126 ----- 0.635 RESID 36 (E): -2.192 -0.278 1.920 0.814 -1.974 0.054 RESID 37 (K): 2.439 0.229 0.786 -0.713 1.076 0.189 RESID 38 (L): 1.747 -0.723 -0.159 -0.837 -3.189 1.677 RESID 39 (A): -1.883 -0.324 2.497 1.018 -1.001 -0.532 RESID 40 (L): 4.633 -0.469 0.665 1.135 1.331 1.114 RESID 41 (T): 7.316 -0.274 -0.977 1.580 -0.254 0.700 RESID 42 (Y): 3.491 0.586 ----- -4.333 -0.516 0.507 RESID 43 (P): ----- 0.103 ----- 0.341 0.433 ----- RESID 44 (G): ----- ----- -2.126 0.950 ----- ----- RESID 45 (R): -3.348 -0.152 1.229 0.184 1.634 -0.866 RESID 46 (Q): -0.486 0.063 0.773 0.868 1.236 0.337 RESID 47 (R): -3.147 -0.489 -1.088 1.927 0.162 1.136 RESID 48 (T): 4.941 0.084 ----- 1.657 1.715 0.497 RESID 49 (P): ----- -0.439 -1.178 1.828 0.668 ----- RESID 50 (V): -1.082 -0.138 -2.066 0.203 -0.005 -0.185 RESID 51 (T): -3.273 0.076 1.073 -0.304 0.839 -1.414 RESID 52 (V): -5.943 0.151 1.232 -0.989 -0.250 -0.285 RESID 53 (S): -2.593 ----- ----- ----- -1.220 -0.139 RESID 54 (P): ----- -0.097 1.358 0.751 -0.512 ----- RESID 55 (L): 6.175 0.222 1.915 0.231 1.391 0.625 RESID 56 (D): -0.138 0.002 0.684 -0.680 -1.329 0.106 RESID 57 (G): 0.033 ----- 0.033 0.600 ----- -0.604 RESID 58 (S): 1.085 -0.218 1.489 1.284 0.135 0.478 RESID 59 (S): 2.661 0.008 0.757 0.766 -0.231 0.180 RESID 60 (E): -0.222 0.279 0.132 1.051 -1.759 0.192 RESID 61 (Q): 3.445 0.204 -2.325 -0.355 -2.605 -0.189 RESID 62 (A): -0.788 0.552 1.097 -0.800 0.111 -0.249 RESID 63 (W): 5.154 -0.565 -1.312 -0.247 -1.776 0.497 RESID 64 (I): 7.585 -0.647 2.866 1.442 -1.567 0.967 RESID 65 (L): 9.323 0.146 0.964 0.731 -2.447 0.279 RESID 66 (R): -0.884 -0.138 0.043 1.367 -0.919 -0.564 RESID 67 (S): 1.896 -0.406 0.959 -0.619 -0.934 -0.314 RESID 68 (Y): 4.266 -0.143 0.189 0.674 -2.353 0.569 RESID 69 (D): -0.982 -0.155 1.643 -0.405 -1.391 -0.739 RESID 70 (S): 6.485 -0.316 2.027 2.087 -1.806 0.366 RESID 71 (N): -0.520 -0.285 -0.409 1.599 -0.276 -0.142 RESID 72 (S): -2.919 -0.084 -0.035 -0.413 -0.635 -1.298 RESID 73 (N): -0.063 0.058 0.177 0.346 -0.136 -0.976 RESID 74 (T): -3.392 -0.005 3.701 -0.604 0.908 0.457 RESID 75 (W): 2.753 -0.253 0.786 0.765 -0.804 -0.017 RESID 76 (T): 0.153 0.118 1.160 -0.059 0.001 0.056 RESID 77 (I): -1.913 -0.212 1.292 1.149 -0.685 0.155 RESID 78 (S): 1.098 0.316 ----- -0.177 -0.107 0.475 RESID 79 (P): ----- -0.259 0.854 0.643 -1.621 ----- RESID 80 (V): -0.834 -0.122 0.573 1.221 0.112 -1.084 RESID 81 (G): -2.481 ----- 0.469 -0.534 ----- 1.518 RESID 82 (S): -3.234 -0.099 ----- 0.496 -1.395 -0.218 RESID 83 (P): ----- -0.113 -1.029 1.156 0.860 ----- RESID 84 (N): 1.595 0.420 0.900 -1.066 0.732 -0.115 RESID 85 (S): 1.085 -0.189 0.653 1.832 -1.149 0.358 RESID 86 (Q): 2.856 0.231 4.234 0.344 1.956 0.456 RESID 87 (I): -1.238 0.098 -0.362 0.799 0.584 -0.054 RESID 88 (G): 3.482 ----- -1.434 -1.367 ----- 0.464 RESID 89 (W): 5.268 -0.848 0.569 0.744 -2.511 1.731 RESID 90 (G): 7.003 ----- 0.808 0.317 ----- 0.398 RESID 91 (A): 3.515 1.236 0.991 0.688 0.697 1.350 RESID 92 (G): 3.350 ----- 0.121 1.064 ----- 0.541 RESID 93 (N): -1.004 -0.487 -0.773 1.040 -1.647 -0.188 RESID 94 (V): 0.606 0.498 ----- -1.385 -0.179 -0.682 RESID 95 (P): ----- -0.084 0.171 -0.515 -1.152 ----- RESID 96 (V): -3.523 -0.162 -1.315 -0.368 1.690 -0.617 RESID 97 (V): 0.284 0.309 -0.123 -0.216 -0.457 0.454 RESID 98 (L): 0.573 0.156 ----- 1.123 -0.162 0.227 RESID 99 (P): ----- 0.111 ----- -0.738 -0.985 ----- RESID 100 (P): ----- -0.698 1.419 0.841 0.032 ----- RESID 101 (N): -5.430 -0.258 -3.146 -0.223 -1.979 -2.450 RESID 102 (N): -4.610 -0.885 -0.490 1.041 -2.514 0.004 RESID 103 (Y): -2.057 0.255 0.375 0.332 2.370 -0.089 RESID 104 (V): 0.005 0.884 -3.038 -3.893 3.382 -0.246 RESID 105 (W): -2.508 -0.077 0.680 -1.089 -0.594 -0.099 RESID 106 (T): 4.031 -0.443 0.877 0.188 -1.031 0.444 RESID 107 (L): -0.076 -0.279 -1.447 0.156 -2.025 -0.535 RESID 108 (T): -1.249 -0.187 0.358 0.553 -0.617 -0.908 RESID 109 (L): 0.065 -0.574 -0.825 1.003 -2.797 0.211 RESID 110 (T): 4.711 0.234 0.934 -0.536 2.166 -0.806 RESID 111 (S): 2.554 -0.024 -0.445 0.980 -0.120 0.606 RESID 112 (G): 0.595 ----- 0.065 -0.986 ----- 0.836 RESID 113 (G): -1.655 ----- 3.643 -2.990 ----- 0.180 RESID 114 (Y): 2.962 -0.451 0.841 4.588 -4.481 0.742 RESID 115 (N): 7.282 -0.255 0.829 -1.602 -3.004 0.482 RESID 116 (I): 10.391 -0.379 -0.050 1.918 -2.386 0.734 RESID 117 (Q): -1.918 1.168 3.481 -0.446 3.805 0.185 RESID 118 (D): -3.200 0.110 0.989 2.097 -1.329 0.976 RESID 119 (G): 8.432 ----- -0.569 -0.019 ----- 1.527 RESID 120 (K): -4.439 0.031 -1.988 -0.657 0.391 -1.607 RESID 121 (R): 0.986 -0.472 -1.802 0.566 -0.584 -1.087 RESID 122 (T): 4.430 0.249 1.249 -0.657 2.301 3.042 RESID 123 (V): 5.224 -0.124 0.935 0.185 1.758 1.024 RESID 124 (S): -1.478 0.695 1.712 0.651 1.491 0.458 RESID 125 (W): -0.316 0.474 0.633 -0.848 0.789 0.291 RESID 126 (S): 5.323 0.010 -1.329 1.294 -0.209 0.487 RESID 127 (L): -5.501 0.411 -0.168 -0.705 -1.260 -1.833 RESID 128 (N): 3.170 -0.101 -0.228 1.793 -0.590 -0.198 RESID 129 (N): 1.048 0.194 1.138 1.236 1.547 2.422 RESID 130 (A): 6.959 -0.451 -3.051 -0.276 -1.723 2.060 RESID 131 (T): -3.593 -0.066 -0.253 -1.072 0.071 -0.509 RESID 132 (A): -1.947 -0.426 0.337 1.556 0.173 0.398 RESID 133 (G): 2.248 ----- -1.364 0.372 ----- 0.090 RESID 134 (E): 1.473 -0.363 0.698 0.924 0.553 -0.196 RESID 135 (E): 3.297 -0.454 -0.682 0.888 -2.691 -0.234 RESID 136 (V): -1.951 -0.399 -0.923 0.757 -0.686 -0.660 RESID 137 (S): -1.488 0.126 0.847 1.596 -0.501 -0.365 RESID 138 (I): 3.820 -1.003 0.669 1.097 -3.187 -0.255 RESID 139 (G): 3.311 ----- -1.344 1.936 ----- -0.126 RESID 140 (A): 7.449 -0.174 0.526 -1.726 -0.020 0.196 RESID 141 (D): 5.280 -0.088 1.292 0.044 -2.307 0.585 RESID 142 (A): 3.654 -0.172 0.103 0.283 0.581 -0.284 RESID 143 (T): 3.575 -0.398 0.485 0.019 0.182 -0.144 RESID 144 (F): 7.358 -0.537 1.158 4.380 1.387 1.352 RESID 145 (S): -4.709 0.592 1.454 -0.489 -0.055 0.840 RESID 146 (G): 1.306 ----- 0.310 0.636 ----- -0.722 RESID 147 (R): 1.674 0.674 -1.359 -3.158 1.028 -0.114 RESID 148 (W): -2.501 -0.398 -0.425 -1.077 -1.641 -0.535 RESID 149 (V): 7.488 -0.366 -0.429 0.766 -3.034 0.732 RESID 150 (I): 2.190 -0.242 0.608 1.597 -2.670 -0.348 RESID 151 (E): 2.500 0.155 -0.121 -0.284 -0.595 0.085 RESID 152 (K): 2.442 -0.102 0.341 1.476 0.632 0.228 DATA CS_STAT_INFO N RMS: 3.648 ppm Count: 134 Average Difference: -1.099 +/- 3.492 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 159 Average Difference: 0.047 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 133 Average Difference: -0.255 +/- 1.328 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 145 Average Difference: -0.312 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 131 Average Difference: 0.431 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 134 Average Difference: -0.132 +/- 0.772 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 108.789 1.126 RESID 2 (G): C 174.091 174.091 172.998 1.093 RESID 2 (G): CA 45.028 45.028 45.645 -0.617 RESID 2 (G): H 8.434 8.434 8.530 -0.096 RESID 3 (H): N 117.650 117.650 116.007 1.643 RESID 3 (H): CA 55.369 55.369 55.662 -0.293 RESID 3 (H): CB 28.871 28.871 30.531 -1.660 RESID 3 (H): H 8.324 8.324 8.220 0.104 RESID 4 (H): N 119.132 119.132 119.027 0.105 RESID 4 (H): HA 4.644 4.644 4.353 0.291 RESID 4 (H): CA 55.337 55.337 57.388 -2.051 RESID 4 (H): CB 29.115 29.115 29.651 -0.536 RESID 4 (H): H 8.502 8.502 8.378 0.124 RESID 6 (H): CB 29.308 29.308 32.900 -3.592 RESID 10 (H): C 174.264 174.264 174.251 0.013 RESID 10 (H): CA 55.507 55.507 56.980 -1.473 RESID 10 (H): CB 29.374 29.374 28.820 0.554 RESID 11 (S): N 118.350 118.350 114.347 4.003 RESID 11 (S): HA 4.407 4.407 4.453 -0.046 RESID 11 (S): C 174.835 174.835 174.047 0.788 RESID 11 (S): CA 58.711 58.711 58.302 0.409 RESID 11 (S): CB 63.792 63.792 63.741 0.051 RESID 11 (S): H 8.453 8.453 7.610 0.843 RESID 12 (G): N 111.081 111.081 109.360 1.721 RESID 12 (G): C 173.879 173.879 174.036 -0.157 RESID 12 (G): CA 45.406 45.406 45.861 -0.455 RESID 12 (G): H 8.459 8.459 8.402 0.057 RESID 13 (D): N 120.072 120.072 121.947 -1.875 RESID 13 (D): HA 4.652 4.652 4.396 0.256 RESID 13 (D): C 175.977 175.977 176.565 -0.588 RESID 13 (D): CA 54.177 54.177 55.317 -1.140 RESID 13 (D): CB 41.122 41.122 41.176 -0.054 RESID 13 (D): H 8.159 8.159 8.601 -0.442 RESID 14 (S): N 116.998 116.998 114.677 2.321 RESID 14 (S): HA 4.747 4.747 4.850 -0.103 RESID 14 (S): CA 56.503 56.503 55.247 1.256 RESID 14 (S): CB 63.472 63.472 63.787 -0.315 RESID 14 (S): H 8.224 8.224 7.546 0.678 RESID 15 (P): HA 4.427 4.427 4.508 -0.081 RESID 15 (P): C 176.373 176.373 175.940 0.433 RESID 15 (P): CA 63.239 63.239 62.974 0.265 RESID 15 (P): CB 32.142 32.142 32.610 -0.468 RESID 16 (A): N 124.265 124.265 121.521 2.744 RESID 16 (A): HA 4.343 4.343 4.429 -0.086 RESID 16 (A): C 177.516 177.516 176.926 0.590 RESID 16 (A): CA 52.409 52.409 53.144 -0.735 RESID 16 (A): CB 19.302 19.302 19.422 -0.121 RESID 16 (A): H 8.302 8.302 8.569 -0.267 RESID 17 (V): N 119.472 119.472 118.247 1.225 RESID 17 (V): HA 4.232 4.232 4.225 0.007 RESID 17 (V): C 176.267 176.267 176.621 -0.354 RESID 17 (V): CA 62.242 62.242 63.855 -1.613 RESID 17 (V): CB 32.976 32.976 33.254 -0.278 RESID 17 (V): H 8.045 8.045 7.914 0.131 RESID 18 (T): N 117.998 117.998 113.489 4.509 RESID 18 (T): HA 4.454 4.454 4.334 0.120 RESID 18 (T): C 174.187 174.187 173.639 0.548 RESID 18 (T): CA 61.550 61.550 63.406 -1.855 RESID 18 (T): CB 70.159 70.159 69.004 1.155 RESID 18 (T): H 8.266 8.266 8.107 0.159 RESID 19 (L): N 125.153 125.153 123.652 1.501 RESID 19 (L): HA 4.261 4.261 4.228 0.033 RESID 19 (L): C 175.616 175.616 176.489 -0.873 RESID 19 (L): CA 55.426 55.426 55.533 -0.107 RESID 19 (L): CB 43.375 43.375 42.142 1.233 RESID 19 (L): H 8.060 8.060 8.048 0.012 RESID 20 (S): N 114.457 114.457 118.064 -3.607 RESID 20 (S): HA 4.928 4.928 4.964 -0.036 RESID 20 (S): C 174.117 174.117 173.233 0.884 RESID 20 (S): CA 56.526 56.526 57.297 -0.771 RESID 20 (S): CB 65.679 65.679 66.017 -0.338 RESID 20 (S): H 7.266 7.266 8.136 -0.870 RESID 21 (A): N 125.397 125.397 125.707 -0.310 RESID 21 (A): HA 4.684 4.684 5.096 -0.412 RESID 21 (A): C 177.941 177.941 177.659 0.282 RESID 21 (A): CA 53.763 53.763 52.742 1.021 RESID 21 (A): CB 19.209 19.209 18.738 0.471 RESID 21 (A): H 8.984 8.984 8.577 0.407 RESID 22 (G): N 109.452 109.452 111.678 -2.226 RESID 22 (G): C 170.335 170.335 171.546 -1.211 RESID 22 (G): CA 45.362 45.362 44.954 0.408 RESID 22 (G): H 8.405 8.405 8.445 -0.040 RESID 23 (N): N 119.618 119.618 117.775 1.843 RESID 23 (N): HA 5.847 5.847 5.632 0.215 RESID 23 (N): C 175.150 175.150 174.546 0.604 RESID 23 (N): CA 51.790 51.790 52.849 -1.060 RESID 23 (N): CB 38.741 38.741 39.740 -0.999 RESID 23 (N): H 8.086 8.086 8.369 -0.283 RESID 24 (Y): N 120.830 120.830 119.510 1.320 RESID 24 (Y): HA 5.226 5.226 5.412 -0.186 RESID 24 (Y): C 175.585 175.585 174.541 1.044 RESID 24 (Y): CA 58.125 58.125 56.980 1.145 RESID 24 (Y): CB 43.818 43.818 43.675 0.144 RESID 24 (Y): H 9.915 9.915 9.114 0.801 RESID 25 (I): N 116.462 116.462 113.971 2.491 RESID 25 (I): HA 5.042 5.042 5.066 -0.024 RESID 25 (I): C 175.136 175.136 174.361 0.775 RESID 25 (I): CA 60.603 60.603 59.567 1.036 RESID 25 (I): CB 41.194 41.194 41.806 -0.612 RESID 25 (I): H 9.211 9.211 9.162 0.049 RESID 26 (I): N 124.301 124.301 122.328 1.973 RESID 26 (I): HA 4.964 4.964 5.131 -0.167 RESID 26 (I): C 174.761 174.761 174.808 -0.047 RESID 26 (I): CA 60.592 60.592 60.274 0.318 RESID 26 (I): CB 41.053 41.053 40.679 0.374 RESID 26 (I): H 9.545 9.545 9.054 0.491 RESID 27 (Y): N 121.435 121.435 123.876 -2.441 RESID 27 (Y): HA 6.177 6.177 5.387 0.790 RESID 27 (Y): C 173.904 173.904 173.449 0.455 RESID 27 (Y): CA 54.623 54.623 55.251 -0.628 RESID 27 (Y): CB 41.781 41.781 40.883 0.898 RESID 27 (Y): H 9.380 9.380 9.148 0.232 RESID 28 (N): N 122.035 122.035 119.680 2.355 RESID 28 (N): HA 3.764 3.764 4.248 -0.484 RESID 28 (N): C 174.302 174.302 176.549 -2.247 RESID 28 (N): CA 55.126 55.126 53.867 1.259 RESID 28 (N): CB 41.406 41.406 39.858 1.548 RESID 28 (N): H 8.473 8.473 8.657 -0.184 RESID 29 (R): N 121.102 121.102 126.440 -5.338 RESID 29 (R): HA 3.844 3.844 4.266 -0.422 RESID 29 (R): C 173.572 173.572 176.619 -3.047 RESID 29 (R): CA 59.310 59.310 57.715 1.595 RESID 29 (R): CB 30.412 30.412 30.268 0.144 RESID 29 (R): H 7.757 7.757 8.370 -0.613 RESID 30 (V): N 118.325 118.325 116.846 1.479 RESID 30 (V): HA 3.929 3.929 4.168 -0.239 RESID 30 (V): C 176.163 176.163 175.115 1.048 RESID 30 (V): CA 62.580 62.580 61.927 0.653 RESID 30 (V): CB 30.309 30.309 32.608 -2.299 RESID 30 (V): H 8.960 8.960 8.108 0.852 RESID 31 (L): N 125.358 125.358 116.649 8.709 RESID 31 (L): HA 4.467 4.467 3.978 0.489 RESID 31 (L): C 179.102 179.102 175.227 3.875 RESID 31 (L): CA 54.037 54.037 56.486 -2.449 RESID 31 (L): CB 45.624 45.624 41.047 4.577 RESID 31 (L): H 8.840 8.840 7.576 1.264 RESID 32 (S): N 116.871 116.871 113.044 3.827 RESID 32 (S): HA 5.351 5.351 5.207 0.144 RESID 32 (S): CA 57.278 57.278 56.379 0.899 RESID 32 (S): CB 62.111 62.111 65.474 -3.363 RESID 32 (S): H 9.279 9.279 7.915 1.364 RESID 33 (P): HA 3.854 3.854 4.501 -0.647 RESID 33 (P): C 175.113 175.113 177.994 -2.881 RESID 33 (P): CA 65.280 65.280 64.135 1.145 RESID 33 (P): CB 28.497 28.497 31.817 -3.320 RESID 34 (R): N 110.154 110.154 118.289 -8.135 RESID 34 (R): HA 4.466 4.466 4.267 0.199 RESID 34 (R): C 176.792 176.792 177.137 -0.345 RESID 34 (R): CA 54.474 54.474 56.650 -2.176 RESID 34 (R): CB 30.594 30.594 30.214 0.380 RESID 34 (R): H 7.229 7.229 8.364 -1.135 RESID 35 (G): N 110.075 110.075 105.738 4.337 RESID 35 (G): C 173.280 173.280 174.146 -0.866 RESID 35 (G): CA 46.991 46.991 44.642 2.349 RESID 35 (G): H 8.564 8.564 7.731 0.833 RESID 36 (E): N 116.756 116.756 119.027 -2.271 RESID 36 (E): HA 4.340 4.340 4.650 -0.310 RESID 36 (E): C 176.837 176.837 175.687 1.150 RESID 36 (E): CA 54.943 54.943 54.306 0.637 RESID 36 (E): CB 30.163 30.163 33.334 -3.171 RESID 36 (E): H 7.744 7.744 7.608 0.136 RESID 37 (K): N 123.737 123.737 121.115 2.622 RESID 37 (K): HA 4.401 4.401 4.266 0.135 RESID 37 (K): C 176.061 176.061 175.570 0.491 RESID 37 (K): CA 56.873 56.873 57.148 -0.274 RESID 37 (K): CB 33.647 33.647 33.468 0.179 RESID 37 (K): H 8.646 8.646 8.606 0.040 RESID 38 (L): N 126.529 126.529 119.646 6.883 RESID 38 (L): HA 4.226 4.226 5.100 -0.874 RESID 38 (L): C 174.352 174.352 175.152 -0.800 RESID 38 (L): CA 53.322 53.322 53.920 -0.598 RESID 38 (L): CB 41.666 41.666 45.857 -4.191 RESID 38 (L): H 10.448 10.448 8.589 1.859 RESID 39 (A): N 126.895 126.895 124.181 2.714 RESID 39 (A): HA 5.227 5.227 5.358 -0.131 RESID 39 (A): C 178.749 178.749 175.633 3.116 RESID 39 (A): CA 50.226 50.226 50.091 0.135 RESID 39 (A): CB 21.509 21.509 23.225 -1.716 RESID 39 (A): H 8.758 8.758 9.284 -0.526 RESID 40 (L): N 126.597 126.597 123.715 2.882 RESID 40 (L): HA 4.337 4.337 4.516 -0.179 RESID 40 (L): C 178.329 178.329 176.179 2.150 RESID 40 (L): CA 56.886 56.886 55.631 1.255 RESID 40 (L): CB 43.309 43.309 42.635 0.674 RESID 40 (L): H 9.642 9.642 8.857 0.785 RESID 41 (T): N 126.452 126.452 125.364 1.088 RESID 41 (T): HA 4.914 4.914 5.238 -0.324 RESID 41 (T): C 172.464 172.464 173.439 -0.975 RESID 41 (T): CA 63.267 63.267 61.545 1.722 RESID 41 (T): CB 71.866 71.866 70.987 0.879 RESID 41 (T): H 9.790 9.790 9.131 0.659 RESID 42 (Y): N 130.518 130.518 128.922 1.596 RESID 42 (Y): HA 5.083 5.083 4.591 0.492 RESID 42 (Y): CA 53.910 53.910 57.957 -4.047 RESID 42 (Y): CB 39.107 39.107 39.544 -0.437 RESID 42 (Y): H 9.413 9.413 8.928 0.485 RESID 43 (P): HA 4.461 4.461 4.368 0.093 RESID 43 (P): CA 63.438 63.438 63.027 0.411 RESID 43 (P): CB 32.675 32.675 32.658 0.017 RESID 44 (G): C 171.689 171.689 173.509 -1.820 RESID 44 (G): CA 45.669 45.669 44.850 0.819 RESID 45 (R): N 113.951 113.951 116.836 -2.885 RESID 45 (R): HA 4.557 4.557 4.625 -0.068 RESID 45 (R): C 175.167 175.167 173.565 1.602 RESID 45 (R): CA 54.144 54.144 54.791 -0.646 RESID 45 (R): CB 33.350 33.350 31.339 2.011 RESID 45 (R): H 6.426 6.426 7.355 -0.929 RESID 46 (Q): N 119.093 119.093 117.966 1.127 RESID 46 (Q): HA 4.423 4.423 4.505 -0.082 RESID 46 (Q): C 177.310 177.310 176.406 0.904 RESID 46 (Q): CA 56.636 56.636 55.037 1.599 RESID 46 (Q): CB 30.478 30.478 30.469 0.009 RESID 46 (Q): H 8.684 8.684 8.391 0.293 RESID 47 (R): N 113.762 113.762 117.376 -3.614 RESID 47 (R): HA 3.511 3.511 3.991 -0.480 RESID 47 (R): C 174.095 174.095 175.378 -1.283 RESID 47 (R): CA 58.815 58.815 57.290 1.525 RESID 47 (R): CB 27.785 27.785 27.699 0.086 RESID 47 (R): H 9.748 9.748 8.825 0.923 RESID 48 (T): N 114.684 114.684 114.656 0.028 RESID 48 (T): HA 4.906 4.906 4.746 0.160 RESID 48 (T): CA 60.152 60.152 59.778 0.374 RESID 48 (T): CB 72.019 72.019 71.007 1.012 RESID 48 (T): H 8.141 8.141 7.579 0.562 RESID 49 (P): HA 4.342 4.342 4.618 -0.276 RESID 49 (P): C 175.445 175.445 176.742 -1.297 RESID 49 (P): CA 64.097 64.097 62.446 1.651 RESID 49 (P): CB 32.827 32.827 32.079 0.748 RESID 50 (V): N 123.235 123.235 122.088 1.147 RESID 50 (V): HA 3.916 3.916 3.926 -0.010 RESID 50 (V): C 174.498 174.498 176.044 -1.546 RESID 50 (V): CA 64.022 64.022 63.508 0.514 RESID 50 (V): CB 32.277 32.277 32.170 0.107 RESID 50 (V): H 8.185 8.185 8.369 -0.184 RESID 51 (T): N 113.767 113.767 117.046 -3.279 RESID 51 (T): HA 5.340 5.340 5.258 0.082 RESID 51 (T): C 174.791 174.791 173.374 1.417 RESID 51 (T): CA 59.203 59.203 60.941 -1.738 RESID 51 (T): CB 72.699 72.699 72.120 0.579 RESID 51 (T): H 7.049 7.049 8.054 -1.005 RESID 52 (V): N 107.297 107.297 117.651 -10.354 RESID 52 (V): HA 5.502 5.502 5.365 0.137 RESID 52 (V): C 175.630 175.630 174.270 1.360 RESID 52 (V): CA 58.533 58.533 59.802 -1.269 RESID 52 (V): CB 34.843 34.843 34.495 0.348 RESID 52 (V): H 8.051 8.051 8.093 -0.042 RESID 53 (S): N 114.419 114.419 119.035 -4.616 RESID 53 (S): CB 64.703 64.703 65.610 -0.907 RESID 53 (S): H 8.648 8.648 8.704 -0.056 RESID 54 (P): HA 4.757 4.757 4.618 0.139 RESID 54 (P): C 177.708 177.708 176.462 1.246 RESID 54 (P): CA 63.398 63.398 62.859 0.539 RESID 54 (P): CB 31.916 31.916 32.159 -0.243 RESID 55 (L): N 128.615 128.615 123.723 4.892 RESID 55 (L): HA 4.486 4.486 4.197 0.289 RESID 55 (L): C 178.618 178.618 176.608 2.010 RESID 55 (L): CA 56.290 56.290 56.115 0.175 RESID 55 (L): CB 43.540 43.540 41.903 1.637 RESID 55 (L): H 8.680 8.680 8.236 0.444 RESID 56 (D): N 126.056 126.056 127.521 -1.465 RESID 56 (D): HA 4.725 4.725 4.782 -0.057 RESID 56 (D): C 177.449 177.449 176.910 0.539 RESID 56 (D): CA 53.278 53.278 54.055 -0.777 RESID 56 (D): CB 41.006 41.006 43.564 -2.558 RESID 56 (D): H 9.686 9.686 9.572 0.114 RESID 57 (G): N 109.161 109.161 109.256 -0.095 RESID 57 (G): C 174.411 174.411 174.454 -0.043 RESID 57 (G): CA 46.036 46.036 45.499 0.537 RESID 57 (G): H 8.138 8.138 8.652 -0.514 RESID 58 (S): N 116.057 116.057 115.217 0.840 RESID 58 (S): HA 4.311 4.311 4.444 -0.133 RESID 58 (S): C 177.216 177.216 176.355 0.861 RESID 58 (S): CA 58.466 58.466 56.976 1.490 RESID 58 (S): CB 64.620 64.620 64.059 0.561 RESID 58 (S): H 8.162 8.162 7.859 0.303 RESID 59 (S): N 119.805 119.805 118.044 1.761 RESID 59 (S): HA 4.041 4.041 4.130 -0.089 RESID 59 (S): C 176.656 176.656 175.515 1.141 RESID 59 (S): CA 61.602 61.602 60.467 1.135 RESID 59 (S): CB 62.661 62.661 62.880 -0.219 RESID 59 (S): H 9.019 9.019 8.825 0.194 RESID 60 (E): N 118.614 118.614 120.125 -1.511 RESID 60 (E): HA 4.241 4.241 4.084 0.157 RESID 60 (E): C 177.218 177.218 177.172 0.046 RESID 60 (E): CA 59.511 59.511 57.641 1.871 RESID 60 (E): CB 27.719 27.719 29.635 -1.916 RESID 60 (E): H 8.519 8.519 7.628 0.891 RESID 61 (Q): N 118.739 118.739 116.313 2.426 RESID 61 (Q): HA 5.161 5.161 5.052 0.109 RESID 61 (Q): C 173.161 173.161 175.368 -2.207 RESID 61 (Q): CA 54.258 54.258 54.935 -0.677 RESID 61 (Q): CB 27.939 27.939 31.235 -3.296 RESID 61 (Q): H 7.666 7.666 7.916 -0.250 RESID 62 (A): N 122.479 122.479 122.934 -0.455 RESID 62 (A): HA 5.068 5.068 4.485 0.583 RESID 62 (A): C 176.567 176.567 175.457 1.110 RESID 62 (A): CA 51.141 51.141 51.669 -0.528 RESID 62 (A): CB 20.693 20.693 20.536 0.157 RESID 62 (A): H 7.228 7.228 7.348 -0.120 RESID 63 (W): N 124.886 124.886 121.450 3.436 RESID 63 (W): HA 4.960 4.960 5.530 -0.570 RESID 63 (W): C 174.271 174.271 175.659 -1.388 RESID 63 (W): CA 55.876 55.876 55.898 -0.022 RESID 63 (W): CB 32.019 32.019 33.721 -1.702 RESID 63 (W): H 9.568 9.568 9.183 0.385 RESID 64 (I): N 122.573 122.573 114.679 7.894 RESID 64 (I): HA 4.716 4.716 5.368 -0.652 RESID 64 (I): C 177.143 177.143 174.211 2.932 RESID 64 (I): CA 61.031 61.031 59.566 1.465 RESID 64 (I): CB 40.329 40.329 42.064 -1.735 RESID 64 (I): H 10.260 10.260 9.302 0.958 RESID 65 (L): N 132.354 132.354 123.092 9.262 RESID 65 (L): HA 5.500 5.500 5.400 0.100 RESID 65 (L): C 177.014 177.014 176.045 0.969 RESID 65 (L): CA 54.239 54.239 53.421 0.818 RESID 65 (L): CB 42.436 42.436 44.704 -2.268 RESID 65 (L): H 9.424 9.424 9.060 0.364 RESID 66 (R): N 120.491 120.491 121.780 -1.289 RESID 66 (R): HA 4.870 4.870 5.042 -0.172 RESID 66 (R): C 175.205 175.205 175.248 -0.043 RESID 66 (R): CA 54.930 54.930 53.624 1.306 RESID 66 (R): CB 32.930 32.930 33.597 -0.667 RESID 66 (R): H 8.395 8.395 8.548 -0.153 RESID 67 (S): N 119.783 119.783 118.341 1.442 RESID 67 (S): HA 3.068 3.068 3.707 -0.639 RESID 67 (S): C 174.554 174.554 173.695 0.859 RESID 67 (S): CA 58.564 58.564 59.238 -0.674 RESID 67 (S): CB 62.516 62.516 63.517 -1.001 RESID 67 (S): H 8.571 8.571 8.968 -0.397 RESID 68 (Y): N 130.761 130.761 126.990 3.771 RESID 68 (Y): HA 4.442 4.442 4.589 -0.147 RESID 68 (Y): C 174.497 174.497 174.565 -0.068 RESID 68 (Y): CA 59.703 59.703 58.732 0.971 RESID 68 (Y): CB 39.136 39.136 41.244 -2.108 RESID 68 (Y): H 8.524 8.524 8.185 0.339 RESID 69 (D): N 116.748 116.748 120.584 -3.836 RESID 69 (D): HA 4.585 4.585 4.790 -0.205 RESID 69 (D): C 176.343 176.343 176.064 0.279 RESID 69 (D): CA 52.870 52.870 53.278 -0.408 RESID 69 (D): CB 41.874 41.874 41.545 0.329 RESID 69 (D): H 6.988 6.988 7.798 -0.810 RESID 70 (S): N 123.125 123.125 121.034 2.091 RESID 70 (S): HA 4.256 4.256 4.011 0.245 RESID 70 (S): C 177.052 177.052 175.408 1.644 RESID 70 (S): CA 60.839 60.839 60.299 0.540 RESID 70 (S): CB 62.553 62.553 63.140 -0.587 RESID 70 (S): H 8.754 8.754 8.517 0.237 RESID 71 (N): N 119.889 119.889 118.637 1.252 RESID 71 (N): HA 4.536 4.536 4.784 -0.248 RESID 71 (N): C 176.267 176.267 175.711 0.556 RESID 71 (N): CA 55.799 55.799 54.948 0.851 RESID 71 (N): CB 38.577 38.577 38.410 0.167 RESID 71 (N): H 8.314 8.314 8.135 0.179 RESID 72 (S): N 112.068 112.068 113.441 -1.373 RESID 72 (S): HA 4.540 4.540 4.563 -0.023 RESID 72 (S): C 173.732 173.732 173.805 -0.073 RESID 72 (S): CA 57.751 57.751 57.559 0.191 RESID 72 (S): CB 63.985 63.985 64.453 -0.467 RESID 72 (S): H 7.520 7.520 7.652 -0.132 RESID 73 (N): N 117.412 117.412 118.816 -1.404 RESID 73 (N): HA 4.476 4.476 4.368 0.108 RESID 73 (N): C 173.430 173.430 173.869 -0.439 RESID 73 (N): CA 54.537 54.537 54.566 -0.029 RESID 73 (N): CB 37.089 37.089 37.430 -0.341 RESID 73 (N): H 7.881 7.881 7.698 0.183 RESID 74 (T): N 103.610 103.610 109.227 -5.617 RESID 74 (T): HA 5.507 5.507 5.390 0.117 RESID 74 (T): C 177.237 177.237 173.901 3.336 RESID 74 (T): CA 59.633 59.633 61.101 -1.468 RESID 74 (T): CB 72.103 72.103 70.195 1.908 RESID 74 (T): H 7.727 7.727 7.639 0.088 RESID 75 (W): N 124.666 124.666 123.869 0.797 RESID 75 (W): HA 5.170 5.170 5.401 -0.231 RESID 75 (W): C 176.062 176.062 175.874 0.188 RESID 75 (W): CA 57.663 57.663 56.316 1.347 RESID 75 (W): CB 33.213 33.213 33.691 -0.478 RESID 75 (W): H 9.409 9.409 9.302 0.107 RESID 76 (T): N 110.767 110.767 112.055 -1.288 RESID 76 (T): HA 5.092 5.092 4.986 0.106 RESID 76 (T): C 174.551 174.551 174.189 0.362 RESID 76 (T): CA 60.584 60.584 61.090 -0.506 RESID 76 (T): CB 71.472 71.472 70.930 0.542 RESID 76 (T): H 9.430 9.430 9.367 0.063 RESID 77 (I): N 121.419 121.419 122.790 -1.371 RESID 77 (I): HA 5.065 5.065 5.245 -0.180 RESID 77 (I): C 176.155 176.155 174.798 1.357 RESID 77 (I): CA 61.926 61.926 60.230 1.696 RESID 77 (I): CB 40.811 40.811 40.977 -0.166 RESID 77 (I): H 9.196 9.196 8.975 0.221 RESID 78 (S): N 121.963 121.963 121.084 0.879 RESID 78 (S): HA 5.584 5.584 5.295 0.289 RESID 78 (S): CA 55.733 55.733 56.165 -0.432 RESID 78 (S): CB 65.891 65.891 66.363 -0.472 RESID 78 (S): H 9.133 9.133 8.451 0.682 RESID 79 (P): HA 3.814 3.814 4.269 -0.455 RESID 79 (P): C 178.105 178.105 177.488 0.617 RESID 79 (P): CA 62.746 62.746 62.110 0.636 RESID 79 (P): CB 30.216 30.216 31.810 -1.594 RESID 80 (V): N 121.939 121.939 122.554 -0.615 RESID 80 (V): HA 3.559 3.559 3.680 -0.121 RESID 80 (V): C 177.678 177.678 177.216 0.462 RESID 80 (V): CA 66.091 66.091 65.216 0.875 RESID 80 (V): CB 31.550 31.550 31.310 0.240 RESID 80 (V): H 7.345 7.345 8.382 -1.037 RESID 81 (G): N 104.563 104.563 105.746 -1.183 RESID 81 (G): C 174.942 174.942 174.736 0.206 RESID 81 (G): CA 45.103 45.103 45.270 -0.167 RESID 81 (G): H 8.945 8.945 7.826 1.119 RESID 82 (S): N 111.874 111.874 115.455 -3.581 RESID 82 (S): HA 4.619 4.619 4.858 -0.239 RESID 82 (S): CA 55.607 55.607 56.637 -1.030 RESID 82 (S): CB 62.293 62.293 63.805 -1.512 RESID 82 (S): H 6.959 6.959 7.159 -0.200 RESID 83 (P): HA 4.329 4.329 4.634 -0.305 RESID 83 (P): C 176.569 176.569 176.632 -0.063 RESID 83 (P): CA 65.265 65.265 64.126 1.139 RESID 83 (P): CB 32.753 32.753 31.676 1.077 RESID 84 (N): N 116.421 116.421 114.892 1.529 RESID 84 (N): HA 4.982 4.982 4.591 0.391 RESID 84 (N): C 175.953 175.953 175.080 0.873 RESID 84 (N): CA 52.887 52.887 53.920 -1.033 RESID 84 (N): CB 38.821 38.821 38.182 0.639 RESID 84 (N): H 8.489 8.489 8.385 0.104 RESID 85 (S): N 114.678 114.678 113.014 1.664 RESID 85 (S): HA 4.613 4.613 4.846 -0.233 RESID 85 (S): C 172.917 172.917 172.352 0.565 RESID 85 (S): CA 59.267 59.267 57.263 2.004 RESID 85 (S): CB 64.480 64.480 65.073 -0.593 RESID 85 (S): H 7.982 7.982 7.653 0.329 RESID 86 (Q): N 118.988 118.988 119.087 -0.099 RESID 86 (Q): HA 5.451 5.451 5.323 0.128 RESID 86 (Q): C 179.177 179.177 174.449 4.728 RESID 86 (Q): CA 54.365 54.365 54.354 0.011 RESID 86 (Q): CB 34.650 34.650 32.771 1.879 RESID 86 (Q): H 9.414 9.414 8.875 0.539 RESID 87 (I): N 119.732 119.732 120.972 -1.240 RESID 87 (I): HA 4.634 4.634 5.069 -0.435 RESID 87 (I): C 176.507 176.507 177.388 -0.881 RESID 87 (I): CA 63.494 63.494 60.447 3.047 RESID 87 (I): CB 38.268 38.268 36.792 1.476 RESID 87 (I): H 8.863 8.863 8.911 -0.048 RESID 88 (G): N 118.300 118.300 115.388 2.912 RESID 88 (G): C 170.546 170.546 172.016 -1.470 RESID 88 (G): CA 43.391 43.391 44.603 -1.212 RESID 88 (G): H 9.739 9.739 9.392 0.347 RESID 89 (W): N 126.107 126.107 123.787 2.320 RESID 89 (W): HA 4.512 4.512 5.357 -0.845 RESID 89 (W): C 176.074 176.074 176.075 -0.001 RESID 89 (W): CA 56.162 56.162 54.417 1.745 RESID 89 (W): CB 30.349 30.349 30.624 -0.275 RESID 89 (W): H 9.872 9.872 8.445 1.427 RESID 90 (G): N 115.792 115.792 114.006 1.786 RESID 90 (G): C 174.246 174.246 174.468 -0.222 RESID 90 (G): CA 45.360 45.360 44.425 0.935 RESID 90 (G): H 8.953 8.953 8.898 0.055 RESID 91 (A): N 123.941 123.941 124.267 -0.326 RESID 91 (A): HA 4.231 4.231 3.995 0.236 RESID 91 (A): C 178.553 178.553 178.182 0.371 RESID 91 (A): CA 53.493 53.493 53.745 -0.252 RESID 91 (A): CB 18.327 18.327 18.392 -0.065 RESID 91 (A): H 8.361 8.361 8.553 -0.192 RESID 92 (G): N 109.115 109.115 105.410 3.705 RESID 92 (G): C 174.443 174.443 174.384 0.059 RESID 92 (G): CA 45.222 45.222 43.931 1.292 RESID 92 (G): H 8.814 8.814 8.108 0.706 RESID 93 (N): N 114.247 114.247 116.146 -1.899 RESID 93 (N): HA 4.417 4.417 4.733 -0.316 RESID 93 (N): C 172.621 172.621 173.836 -1.215 RESID 93 (N): CA 55.183 55.183 54.276 0.907 RESID 93 (N): CB 36.270 36.270 36.566 -0.296 RESID 93 (N): H 8.623 8.623 8.036 0.587 RESID 94 (V): N 112.572 112.572 111.876 0.696 RESID 94 (V): HA 5.100 5.100 4.683 0.417 RESID 94 (V): CA 56.702 56.702 58.404 -1.702 RESID 94 (V): CB 34.101 34.101 33.782 0.319 RESID 94 (V): H 6.953 6.953 7.406 -0.453 RESID 95 (P): HA 4.885 4.885 5.016 -0.131 RESID 95 (P): C 176.117 176.117 176.082 0.035 RESID 95 (P): CA 61.249 61.249 62.215 -0.966 RESID 95 (P): CB 30.763 30.763 31.514 -0.751 RESID 96 (V): N 113.170 113.170 116.417 -3.247 RESID 96 (V): HA 4.724 4.724 4.850 -0.126 RESID 96 (V): C 173.693 173.693 174.251 -0.558 RESID 96 (V): CA 58.947 58.947 59.164 -0.218 RESID 96 (V): CB 37.392 37.392 35.642 1.750 RESID 96 (V): H 8.228 8.228 8.969 -0.741 RESID 97 (V): N 122.149 122.149 121.577 0.572 RESID 97 (V): HA 4.662 4.662 4.662 -0.000 RESID 97 (V): C 174.817 174.817 174.639 0.178 RESID 97 (V): CA 63.524 63.524 62.279 1.245 RESID 97 (V): CB 31.364 31.364 32.448 -1.084 RESID 97 (V): H 8.900 8.900 8.636 0.264 RESID 98 (L): N 129.879 129.879 128.510 1.369 RESID 98 (L): HA 5.052 5.052 4.960 0.092 RESID 98 (L): CA 52.739 52.739 51.703 1.036 RESID 98 (L): CB 46.171 46.171 46.185 -0.014 RESID 98 (L): H 9.327 9.327 9.185 0.142 RESID 99 (P): HA 4.774 4.774 4.603 0.171 RESID 99 (P): CA 61.511 61.511 62.260 -0.749 RESID 99 (P): CB 30.469 30.469 31.254 -0.785 RESID 100 (P): HA 3.943 3.943 4.655 -0.712 RESID 100 (P): C 177.238 177.238 175.764 1.474 RESID 100 (P): CA 63.927 63.927 63.093 0.834 RESID 100 (P): CB 32.376 32.376 32.269 0.107 RESID 101 (N): N 118.409 118.409 123.569 -5.160 RESID 101 (N): HA 4.476 4.476 4.621 -0.145 RESID 101 (N): C 170.708 170.708 174.116 -3.408 RESID 101 (N): CA 53.024 53.024 54.081 -1.057 RESID 101 (N): CB 37.551 37.551 39.495 -1.944 RESID 101 (N): H 6.971 6.971 8.691 -1.720 RESID 102 (N): N 112.776 112.776 117.384 -4.608 RESID 102 (N): HA 3.787 3.787 4.635 -0.848 RESID 102 (N): C 173.806 173.806 173.211 0.595 RESID 102 (N): CA 54.087 54.087 52.751 1.336 RESID 102 (N): CB 37.185 37.185 39.090 -1.905 RESID 102 (N): H 7.970 7.970 7.871 0.099 RESID 103 (Y): N 119.975 119.975 120.463 -0.488 RESID 103 (Y): HA 4.543 4.543 4.206 0.337 RESID 103 (Y): C 175.661 175.661 175.067 0.594 RESID 103 (Y): CA 57.839 57.839 58.463 -0.624 RESID 103 (Y): CB 38.096 38.096 37.977 0.119 RESID 103 (Y): H 7.765 7.765 7.558 0.207 RESID 104 (V): N 115.353 115.353 116.988 -1.635 RESID 104 (V): HA 5.177 5.177 4.883 0.294 RESID 104 (V): C 172.244 172.244 173.902 -1.658 RESID 104 (V): CA 57.607 57.607 59.443 -1.836 RESID 104 (V): CB 35.973 35.973 35.325 0.647 RESID 104 (V): H 7.325 7.325 7.746 -0.421 RESID 105 (W): N 118.723 118.723 119.183 -0.460 RESID 105 (W): HA 4.827 4.827 5.189 -0.362 RESID 105 (W): C 175.772 175.772 175.747 0.025 RESID 105 (W): CA 54.765 54.765 55.756 -0.991 RESID 105 (W): CB 32.498 32.498 33.450 -0.952 RESID 105 (W): H 8.835 8.835 8.986 -0.151 RESID 106 (T): N 121.468 121.468 118.686 2.782 RESID 106 (T): HA 4.883 4.883 5.321 -0.438 RESID 106 (T): C 174.459 174.459 174.054 0.405 RESID 106 (T): CA 62.125 62.125 62.575 -0.450 RESID 106 (T): CB 69.467 69.467 69.880 -0.413 RESID 106 (T): H 9.571 9.571 9.203 0.368 RESID 107 (L): N 127.098 127.098 129.373 -2.275 RESID 107 (L): HA 4.822 4.822 5.168 -0.346 RESID 107 (L): C 175.229 175.229 176.174 -0.945 RESID 107 (L): CA 53.582 53.582 53.026 0.556 RESID 107 (L): CB 41.399 41.399 40.376 1.023 RESID 107 (L): H 7.619 7.619 8.200 -0.581 RESID 108 (T): N 119.647 119.647 119.471 0.176 RESID 108 (T): HA 4.386 4.386 4.526 -0.140 RESID 108 (T): C 173.286 173.286 173.227 0.059 RESID 108 (T): CA 62.217 62.217 61.242 0.975 RESID 108 (T): CB 70.076 70.076 71.286 -1.210 RESID 108 (T): H 8.068 8.068 8.020 0.048 RESID 109 (L): N 130.409 130.409 129.149 1.260 RESID 109 (L): HA 3.510 3.510 4.106 -0.596 RESID 109 (L): C 175.179 175.179 176.250 -1.071 RESID 109 (L): CA 55.277 55.277 54.137 1.140 RESID 109 (L): CB 40.598 40.598 42.791 -2.193 RESID 109 (L): H 8.900 8.900 8.530 0.370 RESID 110 (T): N 120.205 120.205 117.572 2.633 RESID 110 (T): HA 4.894 4.894 4.695 0.199 RESID 110 (T): C 176.376 176.376 175.762 0.614 RESID 110 (T): CA 60.103 60.103 60.107 -0.004 RESID 110 (T): CB 72.953 72.953 71.264 1.689 RESID 110 (T): H 7.665 7.665 8.543 -0.878 RESID 111 (S): N 117.022 117.022 115.453 1.569 RESID 111 (S): HA 4.190 4.190 4.246 -0.056 RESID 111 (S): C 174.720 174.720 175.107 -0.387 RESID 111 (S): CA 60.745 60.745 60.218 0.527 RESID 111 (S): CB 62.659 62.659 62.644 0.015 RESID 111 (S): H 9.133 9.133 8.604 0.529 RESID 112 (G): N 107.314 107.314 105.793 1.521 RESID 112 (G): C 172.942 172.942 173.005 -0.063 RESID 112 (G): CA 44.142 44.142 44.719 -0.577 RESID 112 (G): H 8.239 8.239 7.505 0.734 RESID 113 (G): N 105.588 105.588 106.718 -1.130 RESID 113 (G): C 175.795 175.795 172.522 3.273 RESID 113 (G): CA 42.724 42.724 45.204 -2.480 RESID 113 (G): H 7.433 7.433 7.430 0.003 RESID 114 (Y): N 121.585 121.585 119.736 1.849 RESID 114 (Y): HA 4.842 4.842 4.697 0.145 RESID 114 (Y): C 175.587 175.587 175.546 0.041 RESID 114 (Y): CA 61.238 61.238 59.604 1.634 RESID 114 (Y): CB 38.793 38.793 39.923 -1.130 RESID 114 (Y): H 9.691 9.691 8.473 1.218 RESID 115 (N): N 123.303 123.303 116.689 6.614 RESID 115 (N): HA 5.075 5.075 5.181 -0.106 RESID 115 (N): C 174.239 174.239 173.440 0.799 RESID 115 (N): CA 51.065 51.065 52.778 -1.712 RESID 115 (N): CB 40.542 40.542 43.148 -2.606 RESID 115 (N): H 9.363 9.363 8.482 0.881 RESID 116 (I): N 130.562 130.562 121.753 8.809 RESID 116 (I): HA 4.236 4.236 4.513 -0.277 RESID 116 (I): C 173.936 173.936 173.776 0.160 RESID 116 (I): CA 62.066 62.066 60.157 1.909 RESID 116 (I): CB 37.326 37.326 38.328 -1.002 RESID 116 (I): H 9.468 9.468 8.356 1.112 RESID 117 (Q): N 121.811 121.811 124.801 -2.990 RESID 117 (Q): HA 5.870 5.870 4.770 1.100 RESID 117 (Q): C 177.747 177.747 174.701 3.046 RESID 117 (Q): CA 53.156 53.156 53.419 -0.263 RESID 117 (Q): CB 37.420 37.420 33.601 3.819 RESID 117 (Q): H 8.836 8.836 8.292 0.544 RESID 118 (D): N 116.489 116.489 120.878 -4.389 RESID 118 (D): HA 4.827 4.827 4.305 0.522 RESID 118 (D): C 178.434 178.434 177.696 0.738 RESID 118 (D): CA 54.701 54.701 54.286 0.415 RESID 118 (D): CB 39.993 39.993 41.106 -1.113 RESID 118 (D): H 9.492 9.492 8.357 1.135 RESID 119 (G): N 113.761 113.761 106.261 7.500 RESID 119 (G): C 174.130 174.130 174.976 -0.846 RESID 119 (G): CA 46.711 46.711 46.905 -0.194 RESID 119 (G): H 10.193 10.193 8.858 1.335 RESID 120 (K): N 114.165 114.165 118.360 -4.195 RESID 120 (K): HA 4.346 4.346 4.514 -0.168 RESID 120 (K): C 175.032 175.032 175.859 -0.827 RESID 120 (K): CA 55.737 55.737 54.784 0.953 RESID 120 (K): CB 32.698 32.698 32.826 -0.128 RESID 120 (K): H 6.552 6.552 7.668 -1.116 RESID 121 (R): N 116.377 116.377 114.897 1.480 RESID 121 (R): HA 3.562 3.562 4.098 -0.536 RESID 121 (R): C 175.048 175.048 177.046 -1.998 RESID 121 (R): CA 58.164 58.164 57.279 0.885 RESID 121 (R): CB 26.672 26.672 26.661 0.011 RESID 121 (R): H 7.608 7.608 8.088 -0.480 RESID 122 (T): N 113.874 113.874 108.546 5.328 RESID 122 (T): HA 4.518 4.518 4.151 0.367 RESID 122 (T): C 175.283 175.283 174.768 0.515 RESID 122 (T): CA 62.744 62.744 64.638 -1.894 RESID 122 (T): CB 71.739 71.739 70.034 1.705 RESID 122 (T): H 11.293 11.293 8.647 2.646 RESID 123 (V): N 118.928 118.928 114.485 4.443 RESID 123 (V): HA 4.786 4.786 4.832 -0.046 RESID 123 (V): C 174.592 174.592 173.298 1.294 RESID 123 (V): CA 60.369 60.369 59.265 1.104 RESID 123 (V): CB 37.229 37.229 34.711 2.518 RESID 123 (V): H 8.265 8.265 8.224 0.041 RESID 124 (S): N 112.714 112.714 113.644 -0.930 RESID 124 (S): HA 5.812 5.812 5.050 0.762 RESID 124 (S): C 175.334 175.334 173.390 1.944 RESID 124 (S): CA 57.979 57.979 56.895 1.084 RESID 124 (S): CB 67.321 67.321 65.457 1.864 RESID 124 (S): H 9.127 9.127 8.750 0.377 RESID 125 (W): N 125.209 125.209 124.486 0.723 RESID 125 (W): HA 5.627 5.627 5.037 0.590 RESID 125 (W): C 178.008 178.008 177.318 0.690 RESID 125 (W): CA 55.392 55.392 56.629 -1.237 RESID 125 (W): CB 29.926 29.926 28.948 0.978 RESID 125 (W): H 8.887 8.887 8.640 0.247 RESID 126 (S): N 119.520 119.520 115.912 3.608 RESID 126 (S): HA 5.432 5.432 5.539 -0.107 RESID 126 (S): C 171.577 171.577 172.857 -1.280 RESID 126 (S): CA 58.607 58.607 56.974 1.633 RESID 126 (S): CB 66.261 66.261 66.761 -0.500 RESID 126 (S): H 9.869 9.869 9.281 0.588 RESID 127 (L): N 113.677 113.677 117.844 -4.167 RESID 127 (L): HA 5.130 5.130 4.915 0.215 RESID 127 (L): C 176.487 176.487 175.130 1.357 RESID 127 (L): CA 52.512 52.512 53.486 -0.974 RESID 127 (L): CB 43.580 43.580 45.845 -2.265 RESID 127 (L): H 6.534 6.534 8.420 -1.886 RESID 128 (N): N 121.694 121.694 117.591 4.103 RESID 128 (N): HA 4.660 4.660 4.845 -0.185 RESID 128 (N): C 175.425 175.425 175.855 -0.430 RESID 128 (N): CA 55.952 55.952 54.016 1.936 RESID 128 (N): CB 39.232 39.232 40.685 -1.453 RESID 128 (N): H 8.680 8.680 9.237 -0.557 RESID 129 (N): N 118.808 118.808 118.346 0.462 RESID 129 (N): HA 4.986 4.986 4.881 0.105 RESID 129 (N): C 175.767 175.767 175.057 0.710 RESID 129 (N): CA 54.061 54.061 53.021 1.040 RESID 129 (N): CB 41.171 41.171 39.853 1.317 RESID 129 (N): H 10.684 10.684 8.704 1.980 RESID 130 (A): N 127.747 127.747 122.060 5.687 RESID 130 (A): HA 3.556 3.556 3.994 -0.438 RESID 130 (A): C 172.520 172.520 175.497 -2.977 RESID 130 (A): CA 52.587 52.587 53.593 -1.006 RESID 130 (A): CB 16.178 16.178 17.470 -1.292 RESID 130 (A): H 10.346 10.346 7.965 2.381 RESID 131 (T): N 105.530 105.530 108.340 -2.810 RESID 131 (T): HA 4.446 4.446 4.642 -0.196 RESID 131 (T): C 173.606 173.606 173.320 0.286 RESID 131 (T): CA 58.311 58.311 59.918 -1.607 RESID 131 (T): CB 71.614 71.614 71.717 -0.103 RESID 131 (T): H 7.048 7.048 7.509 -0.461 RESID 132 (A): N 121.772 121.772 122.015 -0.243 RESID 132 (A): HA 3.730 3.730 4.217 -0.487 RESID 132 (A): C 178.759 178.759 178.522 0.237 RESID 132 (A): CA 54.238 54.238 53.032 1.206 RESID 132 (A): CB 18.371 18.371 19.070 -0.699 RESID 132 (A): H 8.932 8.932 8.333 0.599 RESID 133 (G): N 113.923 113.923 110.663 3.260 RESID 133 (G): C 173.425 173.425 174.426 -1.001 RESID 133 (G): CA 45.223 45.223 45.002 0.221 RESID 133 (G): H 8.961 8.961 9.012 -0.051 RESID 134 (E): N 123.206 123.206 121.218 1.988 RESID 134 (E): HA 3.954 3.954 4.264 -0.310 RESID 134 (E): C 176.144 176.144 177.036 -0.892 RESID 134 (E): CA 57.261 57.261 56.116 1.145 RESID 134 (E): CB 31.079 31.079 30.715 0.364 RESID 134 (E): H 7.582 7.582 7.592 -0.010 RESID 135 (E): N 121.970 121.970 123.472 -1.502 RESID 135 (E): HA 4.319 4.319 4.415 -0.096 RESID 135 (E): C 175.674 175.674 175.227 0.447 RESID 135 (E): CA 55.936 55.936 56.678 -0.742 RESID 135 (E): CB 28.741 28.741 29.653 -0.912 RESID 135 (E): H 8.257 8.257 8.655 -0.398 RESID 136 (V): N 123.620 123.620 113.669 9.951 RESID 136 (V): HA 3.692 3.692 3.651 0.041 RESID 136 (V): C 173.701 173.701 175.290 -1.589 RESID 136 (V): CA 63.687 63.687 63.954 -0.267 RESID 136 (V): CB 31.940 31.940 31.517 0.423 RESID 136 (V): H 7.217 7.217 7.483 -0.266 RESID 137 (S): N 118.884 118.884 114.575 4.309 RESID 137 (S): HA 4.893 4.893 4.802 0.091 RESID 137 (S): C 173.718 173.718 172.824 0.894 RESID 137 (S): CA 57.808 57.808 57.104 0.704 RESID 137 (S): CB 64.943 64.943 65.969 -1.026 RESID 137 (S): H 8.474 8.474 8.199 0.275 RESID 138 (I): N 124.104 124.104 121.767 2.337 RESID 138 (I): HA 4.133 4.133 5.103 -0.970 RESID 138 (I): C 176.077 176.077 175.418 0.659 RESID 138 (I): CA 61.039 61.039 59.939 1.100 RESID 138 (I): CB 38.718 38.718 41.875 -3.157 RESID 138 (I): H 7.932 7.932 7.969 -0.037 RESID 139 (G): N 115.613 115.613 112.391 3.222 RESID 139 (G): C 171.871 171.871 172.174 -0.303 RESID 139 (G): CA 47.216 47.216 45.433 1.783 RESID 139 (G): H 8.505 8.505 8.711 -0.206 RESID 140 (A): N 128.898 128.898 121.399 7.499 RESID 140 (A): HA 4.372 4.372 4.307 0.065 RESID 140 (A): C 177.939 177.939 177.385 0.554 RESID 140 (A): CA 52.665 52.665 52.428 0.237 RESID 140 (A): CB 19.190 19.190 19.453 -0.264 RESID 140 (A): H 8.520 8.520 8.167 0.353 RESID 141 (D): N 120.771 120.771 119.893 0.878 RESID 141 (D): HA 4.580 4.580 4.411 0.169 RESID 141 (D): C 175.295 175.295 175.655 -0.360 RESID 141 (D): CA 53.658 53.658 54.962 -1.304 RESID 141 (D): CB 40.514 40.514 41.340 -0.826 RESID 141 (D): H 8.516 8.516 8.364 0.152 RESID 142 (A): N 125.510 125.510 125.032 0.478 RESID 142 (A): HA 4.488 4.488 4.577 -0.089 RESID 142 (A): C 177.697 177.697 176.649 1.048 RESID 142 (A): CA 51.905 51.905 51.603 0.302 RESID 142 (A): CB 21.518 21.518 21.852 -0.334 RESID 142 (A): H 7.859 7.859 8.198 -0.339 RESID 143 (T): N 118.345 118.345 113.342 5.003 RESID 143 (T): HA 3.700 3.700 4.287 -0.587 RESID 143 (T): C 175.422 175.422 175.246 0.176 RESID 143 (T): CA 64.609 64.609 63.578 1.031 RESID 143 (T): CB 69.243 69.243 69.202 0.041 RESID 143 (T): H 8.256 8.256 8.743 -0.487 RESID 144 (F): N 118.570 118.570 116.962 1.608 RESID 144 (F): HA 4.318 4.318 4.963 -0.645 RESID 144 (F): C 176.217 176.217 174.541 1.676 RESID 144 (F): CA 61.381 61.381 57.533 3.848 RESID 144 (F): CB 39.462 39.462 39.665 -0.203 RESID 144 (F): H 8.717 8.717 7.929 0.788 RESID 145 (S): N 113.661 113.661 113.390 0.271 RESID 145 (S): HA 4.850 4.850 4.266 0.584 RESID 145 (S): C 176.622 176.622 173.518 3.104 RESID 145 (S): CA 59.453 59.453 57.312 2.142 RESID 145 (S): CB 62.390 62.390 64.316 -1.926 RESID 145 (S): H 8.676 8.676 7.463 1.213 RESID 146 (G): N 109.232 109.232 108.335 0.897 RESID 146 (G): C 174.279 174.279 172.079 2.200 RESID 146 (G): CA 44.879 44.879 45.151 -0.272 RESID 146 (G): H 7.458 7.458 8.321 -0.863 RESID 147 (R): N 123.018 123.018 119.529 3.489 RESID 147 (R): HA 5.432 5.432 4.872 0.560 RESID 147 (R): C 173.815 173.815 173.799 0.016 RESID 147 (R): CA 52.273 52.273 54.914 -2.641 RESID 147 (R): CB 32.740 32.740 33.377 -0.637 RESID 147 (R): H 7.569 7.569 7.448 0.121 RESID 148 (W): N 118.416 118.416 123.056 -4.640 RESID 148 (W): HA 4.831 4.831 5.210 -0.379 RESID 148 (W): C 174.346 174.346 174.620 -0.274 RESID 148 (W): CA 55.649 55.649 56.599 -0.950 RESID 148 (W): CB 31.991 31.991 33.511 -1.520 RESID 148 (W): H 8.710 8.710 9.227 -0.517 RESID 149 (V): N 125.860 125.860 117.840 8.020 RESID 149 (V): HA 4.119 4.119 4.439 -0.320 RESID 149 (V): C 173.558 173.558 173.929 -0.371 RESID 149 (V): CA 61.708 61.708 61.101 0.607 RESID 149 (V): CB 32.459 32.459 35.365 -2.906 RESID 149 (V): H 9.694 9.694 8.930 0.764 RESID 150 (I): N 125.094 125.094 124.010 1.084 RESID 150 (I): HA 4.834 4.834 4.990 -0.156 RESID 150 (I): C 175.551 175.551 174.792 0.759 RESID 150 (I): CA 60.985 60.985 59.352 1.633 RESID 150 (I): CB 38.754 38.754 41.814 -3.060 RESID 150 (I): H 7.745 7.745 8.188 -0.443 RESID 151 (E): N 126.812 126.812 125.647 1.165 RESID 151 (E): HA 4.865 4.865 4.660 0.205 RESID 151 (E): C 174.295 174.295 174.452 -0.157 RESID 151 (E): CA 54.687 54.687 54.720 -0.033 RESID 151 (E): CB 33.871 33.871 34.443 -0.572 RESID 151 (E): H 8.929 8.929 8.905 0.024 RESID 152 (K): N 126.748 126.748 124.832 1.916 RESID 152 (K): HA 3.836 3.836 4.054 -0.218 RESID 152 (K): C 176.297 176.297 175.768 0.529 RESID 152 (K): CA 57.492 57.492 55.899 1.593 RESID 152 (K): CB 33.304 33.304 32.699 0.605 RESID 152 (K): H 8.661 8.661 8.470 0.191 N HA C CA CB H RESID 3 (H): 1.643 ----- ----- -0.293 -1.660 0.104 RESID 4 (H): 0.105 0.291 ----- -2.051 -0.536 0.124 RESID 6 (H): ----- ----- ----- ----- -3.592 ----- RESID 10 (H): ----- ----- 0.013 -1.473 0.554 ----- RESID 11 (S): 4.003 -0.046 0.788 0.409 0.051 0.843 RESID 12 (G): 1.721 ----- -0.157 -0.455 ----- 0.057 RESID 13 (D): -1.875 0.256 -0.588 -1.140 -0.054 -0.442 RESID 14 (S): 2.321 -0.103 ----- 1.256 -0.315 0.678 RESID 15 (P): ----- -0.081 0.433 0.265 -0.468 ----- RESID 16 (A): 2.744 -0.086 0.590 -0.735 -0.121 -0.267 RESID 17 (V): 1.225 0.007 -0.354 -1.613 -0.278 0.131 RESID 18 (T): 4.509 0.120 0.548 -1.855 1.155 0.159 RESID 19 (L): 1.501 0.033 -0.873 -0.107 1.233 0.012 RESID 20 (S): -3.607 -0.036 0.884 -0.771 -0.338 -0.870 RESID 21 (A): -0.310 -0.412 0.282 1.021 0.471 0.407 RESID 22 (G): -2.226 ----- -1.211 0.408 ----- -0.040 RESID 23 (N): 1.843 0.215 0.604 -1.060 -0.999 -0.283 RESID 24 (Y): 1.320 -0.186 1.044 1.145 0.144 0.801 RESID 25 (I): 2.491 -0.024 0.775 1.036 -0.612 0.049 RESID 26 (I): 1.973 -0.167 -0.047 0.318 0.374 0.491 RESID 27 (Y): -2.441 0.790 0.455 -0.628 0.898 0.232 RESID 28 (N): 2.355 -0.484 -2.247 1.259 1.548 -0.184 RESID 29 (R): -5.338 -0.422 -3.047 1.595 0.144 -0.613 RESID 30 (V): 1.479 -0.239 1.048 0.653 -2.299 0.852 RESID 31 (L): 8.709 0.489 3.875 -2.449 4.577 1.264 RESID 32 (S): 3.827 0.144 ----- 0.899 -3.363 1.364 RESID 33 (P): ----- -0.647 -2.881 1.145 -3.320 ----- RESID 34 (R): -8.135 0.199 -0.345 -2.176 0.380 -1.135 RESID 35 (G): 4.337 ----- -0.866 2.349 ----- 0.833 RESID 36 (E): -2.271 -0.310 1.150 0.637 -3.171 0.136 RESID 37 (K): 2.622 0.135 0.491 -0.274 0.179 0.040 RESID 38 (L): 6.883 -0.874 -0.800 -0.598 -4.191 1.859 RESID 39 (A): 2.714 -0.131 3.116 0.135 -1.716 -0.526 RESID 40 (L): 2.882 -0.179 2.150 1.255 0.674 0.785 RESID 41 (T): 1.088 -0.324 -0.975 1.722 0.879 0.659 RESID 42 (Y): 1.596 0.492 ----- -4.047 -0.437 0.485 RESID 43 (P): ----- 0.093 ----- 0.411 0.017 ----- RESID 44 (G): ----- ----- -1.820 0.819 ----- ----- RESID 45 (R): -2.885 -0.068 1.602 -0.646 2.011 -0.929 RESID 46 (Q): 1.127 -0.082 0.904 1.599 0.009 0.293 RESID 47 (R): -3.614 -0.480 -1.283 1.525 0.086 0.923 RESID 48 (T): 0.028 0.160 ----- 0.374 1.012 0.562 RESID 49 (P): ----- -0.276 -1.297 1.651 0.748 ----- RESID 50 (V): 1.147 -0.010 -1.546 0.514 0.107 -0.184 RESID 51 (T): -3.279 0.082 1.417 -1.738 0.579 -1.005 RESID 52 (V): -10.354 0.137 1.360 -1.269 0.348 -0.042 RESID 53 (S): -4.616 ----- ----- ----- -0.907 -0.056 RESID 54 (P): ----- 0.139 1.246 0.539 -0.243 ----- RESID 55 (L): 4.892 0.289 2.010 0.175 1.637 0.444 RESID 56 (D): -1.465 -0.057 0.539 -0.777 -2.558 0.114 RESID 57 (G): -0.095 ----- -0.043 0.537 ----- -0.514 RESID 58 (S): 0.840 -0.133 0.861 1.490 0.561 0.303 RESID 59 (S): 1.761 -0.089 1.141 1.135 -0.219 0.194 RESID 60 (E): -1.511 0.157 0.046 1.871 -1.916 0.891 RESID 61 (Q): 2.426 0.109 -2.207 -0.677 -3.296 -0.250 RESID 62 (A): -0.455 0.583 1.110 -0.528 0.157 -0.120 RESID 63 (W): 3.436 -0.570 -1.388 -0.022 -1.702 0.385 RESID 64 (I): 7.894 -0.652 2.932 1.465 -1.735 0.958 RESID 65 (L): 9.262 0.100 0.969 0.818 -2.268 0.364 RESID 66 (R): -1.289 -0.172 -0.043 1.306 -0.667 -0.153 RESID 67 (S): 1.442 -0.639 0.859 -0.674 -1.001 -0.397 RESID 68 (Y): 3.771 -0.147 -0.068 0.971 -2.108 0.339 RESID 69 (D): -3.836 -0.205 0.279 -0.408 0.329 -0.810 RESID 70 (S): 2.091 0.245 1.644 0.540 -0.587 0.237 RESID 71 (N): 1.252 -0.248 0.556 0.851 0.167 0.179 RESID 72 (S): -1.373 -0.023 -0.073 0.191 -0.467 -0.132 RESID 73 (N): -1.404 0.108 -0.439 -0.029 -0.341 0.183 RESID 74 (T): -5.617 0.117 3.336 -1.468 1.908 0.088 RESID 75 (W): 0.797 -0.231 0.188 1.347 -0.478 0.107 RESID 76 (T): -1.288 0.106 0.362 -0.506 0.542 0.063 RESID 77 (I): -1.371 -0.180 1.357 1.696 -0.166 0.221 RESID 78 (S): 0.879 0.289 ----- -0.432 -0.472 0.682 RESID 79 (P): ----- -0.455 0.617 0.636 -1.594 ----- RESID 80 (V): -0.615 -0.121 0.462 0.875 0.240 -1.037 RESID 81 (G): -1.183 ----- 0.206 -0.167 ----- 1.119 RESID 82 (S): -3.581 -0.239 ----- -1.030 -1.512 -0.200 RESID 83 (P): ----- -0.305 -0.063 1.139 1.077 ----- RESID 84 (N): 1.529 0.391 0.873 -1.033 0.639 0.104 RESID 85 (S): 1.664 -0.233 0.565 2.004 -0.593 0.329 RESID 86 (Q): -0.099 0.128 4.728 0.011 1.879 0.539 RESID 87 (I): -1.240 -0.435 -0.881 3.047 1.476 -0.048 RESID 88 (G): 2.912 ----- -1.470 -1.212 ----- 0.347 RESID 89 (W): 2.320 -0.845 -0.001 1.745 -0.275 1.427 RESID 90 (G): 1.786 ----- -0.222 0.935 ----- 0.055 RESID 91 (A): -0.326 0.236 0.371 -0.252 -0.065 -0.192 RESID 92 (G): 3.705 ----- 0.059 1.292 ----- 0.706 RESID 93 (N): -1.899 -0.316 -1.215 0.907 -0.296 0.587 RESID 94 (V): 0.696 0.417 ----- -1.702 0.319 -0.453 RESID 95 (P): ----- -0.131 0.035 -0.966 -0.751 ----- RESID 96 (V): -3.247 -0.126 -0.558 -0.218 1.750 -0.741 RESID 97 (V): 0.572 -0.000 0.178 1.245 -1.084 0.264 RESID 98 (L): 1.369 0.092 ----- 1.036 -0.014 0.142 RESID 99 (P): ----- 0.171 ----- -0.749 -0.785 ----- RESID 100 (P): ----- -0.712 1.474 0.834 0.107 ----- RESID 101 (N): -5.160 -0.145 -3.408 -1.057 -1.944 -1.720 RESID 102 (N): -4.608 -0.848 0.595 1.336 -1.905 0.099 RESID 103 (Y): -0.488 0.337 0.594 -0.624 0.119 0.207 RESID 104 (V): -1.635 0.294 -1.658 -1.836 0.647 -0.421 RESID 105 (W): -0.460 -0.362 0.025 -0.991 -0.952 -0.151 RESID 106 (T): 2.782 -0.438 0.405 -0.450 -0.413 0.368 RESID 107 (L): -2.275 -0.346 -0.945 0.556 1.023 -0.581 RESID 108 (T): 0.176 -0.140 0.059 0.975 -1.210 0.048 RESID 109 (L): 1.260 -0.596 -1.071 1.140 -2.193 0.370 RESID 110 (T): 2.633 0.199 0.614 -0.004 1.689 -0.878 RESID 111 (S): 1.569 -0.056 -0.387 0.527 0.015 0.529 RESID 112 (G): 1.521 ----- -0.063 -0.577 ----- 0.734 RESID 113 (G): -1.130 ----- 3.273 -2.480 ----- 0.003 RESID 114 (Y): 1.849 0.145 0.041 1.634 -1.130 1.218 RESID 115 (N): 6.614 -0.106 0.799 -1.712 -2.606 0.881 RESID 116 (I): 8.809 -0.277 0.160 1.909 -1.002 1.112 RESID 117 (Q): -2.990 1.100 3.046 -0.263 3.819 0.544 RESID 118 (D): -4.389 0.522 0.738 0.415 -1.113 1.135 RESID 119 (G): 7.500 ----- -0.846 -0.194 ----- 1.335 RESID 120 (K): -4.195 -0.168 -0.827 0.953 -0.128 -1.116 RESID 121 (R): 1.480 -0.536 -1.998 0.885 0.011 -0.480 RESID 122 (T): 5.328 0.367 0.515 -1.894 1.705 2.646 RESID 123 (V): 4.443 -0.046 1.294 1.104 2.518 0.041 RESID 124 (S): -0.930 0.762 1.944 1.084 1.864 0.377 RESID 125 (W): 0.723 0.590 0.690 -1.237 0.978 0.247 RESID 126 (S): 3.608 -0.107 -1.280 1.633 -0.500 0.588 RESID 127 (L): -4.167 0.215 1.357 -0.974 -2.265 -1.886 RESID 128 (N): 4.103 -0.185 -0.430 1.936 -1.453 -0.557 RESID 129 (N): 0.462 0.105 0.710 1.040 1.317 1.980 RESID 130 (A): 5.687 -0.438 -2.977 -1.006 -1.292 2.381 RESID 131 (T): -2.810 -0.196 0.286 -1.607 -0.103 -0.461 RESID 132 (A): -0.243 -0.487 0.237 1.206 -0.699 0.599 RESID 133 (G): 3.260 ----- -1.001 0.221 ----- -0.051 RESID 134 (E): 1.988 -0.310 -0.892 1.145 0.364 -0.010 RESID 135 (E): -1.502 -0.096 0.447 -0.742 -0.912 -0.398 RESID 136 (V): 9.951 0.041 -1.589 -0.267 0.423 -0.266 RESID 137 (S): 4.309 0.091 0.894 0.704 -1.026 0.275 RESID 138 (I): 2.337 -0.970 0.659 1.100 -3.157 -0.037 RESID 139 (G): 3.222 ----- -0.303 1.783 ----- -0.206 RESID 140 (A): 7.499 0.065 0.554 0.237 -0.264 0.353 RESID 141 (D): 0.878 0.169 -0.360 -1.304 -0.826 0.152 RESID 142 (A): 0.478 -0.089 1.048 0.302 -0.334 -0.339 RESID 143 (T): 5.003 -0.587 0.176 1.031 0.041 -0.487 RESID 144 (F): 1.608 -0.645 1.676 3.848 -0.203 0.788 RESID 145 (S): 0.271 0.584 3.104 2.142 -1.926 1.213 RESID 146 (G): 0.897 ----- 2.200 -0.272 ----- -0.863 RESID 147 (R): 3.489 0.560 0.016 -2.641 -0.637 0.121 RESID 148 (W): -4.640 -0.379 -0.274 -0.950 -1.520 -0.517 RESID 149 (V): 8.020 -0.320 -0.371 0.607 -2.906 0.764 RESID 150 (I): 1.084 -0.156 0.759 1.633 -3.060 -0.443 RESID 151 (E): 1.165 0.205 -0.157 -0.033 -0.572 0.024 RESID 152 (K): 1.916 -0.218 0.529 1.593 0.605 0.191 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 134 Average Difference: -0.896 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 159 Average Difference: 0.039 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.358 ppm Count: 133 Average Difference: -0.250 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 145 Average Difference: -0.191 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.472 ppm Count: 131 Average Difference: 0.349 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.719 ppm Count: 134 Average Difference: -0.174 +/- 0.701 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 109.023 0.892 RESID 2 (G): C 174.091 174.091 172.689 1.402 RESID 2 (G): CA 45.028 45.028 44.605 0.423 RESID 2 (G): H 8.434 8.434 9.040 -0.606 RESID 3 (H): N 117.650 117.650 117.344 0.306 RESID 3 (H): CA 55.369 55.369 56.786 -1.417 RESID 3 (H): CB 28.871 28.871 30.562 -1.691 RESID 3 (H): H 8.324 8.324 8.915 -0.591 RESID 4 (H): N 119.132 119.132 117.800 1.332 RESID 4 (H): HA 4.644 4.644 4.486 0.158 RESID 4 (H): CA 55.337 55.337 55.217 0.120 RESID 4 (H): CB 29.115 29.115 30.866 -1.751 RESID 4 (H): H 8.502 8.502 8.015 0.487 RESID 6 (H): CB 29.308 29.308 31.477 -2.169 RESID 10 (H): C 174.264 174.264 173.149 1.115 RESID 10 (H): CA 55.507 55.507 55.617 -0.110 RESID 10 (H): CB 29.374 29.374 32.815 -3.441 RESID 11 (S): N 118.350 118.350 113.736 4.614 RESID 11 (S): HA 4.407 4.407 4.594 -0.187 RESID 11 (S): C 174.835 174.835 173.445 1.390 RESID 11 (S): CA 58.711 58.711 57.075 1.636 RESID 11 (S): CB 63.792 63.792 63.890 -0.098 RESID 11 (S): H 8.453 8.453 8.011 0.442 RESID 12 (G): N 111.081 111.081 107.006 4.075 RESID 12 (G): C 173.879 173.879 173.479 0.400 RESID 12 (G): CA 45.406 45.406 45.203 0.203 RESID 12 (G): H 8.459 8.459 6.478 1.981 RESID 13 (D): N 120.072 120.072 118.410 1.662 RESID 13 (D): HA 4.652 4.652 4.683 -0.031 RESID 13 (D): C 175.977 175.977 175.178 0.799 RESID 13 (D): CA 54.177 54.177 54.248 -0.071 RESID 13 (D): CB 41.122 41.122 41.578 -0.456 RESID 13 (D): H 8.159 8.159 8.152 0.007 RESID 14 (S): N 116.998 116.998 113.447 3.551 RESID 14 (S): HA 4.747 4.747 4.854 -0.107 RESID 14 (S): CA 56.503 56.503 55.378 1.125 RESID 14 (S): CB 63.472 63.472 64.624 -1.153 RESID 14 (S): H 8.224 8.224 7.244 0.980 RESID 15 (P): HA 4.427 4.427 4.374 0.053 RESID 15 (P): C 176.373 176.373 176.208 0.165 RESID 15 (P): CA 63.239 63.239 63.302 -0.063 RESID 15 (P): CB 32.142 32.142 32.225 -0.083 RESID 16 (A): N 124.265 124.265 121.690 2.575 RESID 16 (A): HA 4.343 4.343 4.686 -0.343 RESID 16 (A): C 177.516 177.516 176.502 1.014 RESID 16 (A): CA 52.409 52.409 51.508 0.902 RESID 16 (A): CB 19.302 19.302 19.896 -0.594 RESID 16 (A): H 8.302 8.302 8.140 0.162 RESID 17 (V): N 119.472 119.472 115.983 3.489 RESID 17 (V): HA 4.232 4.232 3.883 0.349 RESID 17 (V): C 176.267 176.267 176.698 -0.431 RESID 17 (V): CA 62.242 62.242 62.610 -0.368 RESID 17 (V): CB 32.976 32.976 32.200 0.776 RESID 17 (V): H 8.045 8.045 7.378 0.667 RESID 18 (T): N 117.998 117.998 117.322 0.676 RESID 18 (T): HA 4.454 4.454 4.537 -0.083 RESID 18 (T): C 174.187 174.187 174.677 -0.490 RESID 18 (T): CA 61.550 61.550 61.900 -0.350 RESID 18 (T): CB 70.159 70.159 69.341 0.818 RESID 18 (T): H 8.266 8.266 8.331 -0.065 RESID 19 (L): N 125.153 125.153 122.331 2.822 RESID 19 (L): HA 4.261 4.261 4.001 0.260 RESID 19 (L): C 175.616 175.616 176.628 -1.012 RESID 19 (L): CA 55.426 55.426 55.733 -0.307 RESID 19 (L): CB 43.375 43.375 41.745 1.630 RESID 19 (L): H 8.060 8.060 8.232 -0.172 RESID 20 (S): N 114.457 114.457 116.115 -1.658 RESID 20 (S): HA 4.928 4.928 4.865 0.063 RESID 20 (S): C 174.117 174.117 172.964 1.153 RESID 20 (S): CA 56.526 56.526 57.020 -0.494 RESID 20 (S): CB 65.679 65.679 65.463 0.216 RESID 20 (S): H 7.266 7.266 7.804 -0.538 RESID 21 (A): N 125.397 125.397 124.087 1.310 RESID 21 (A): HA 4.684 4.684 4.933 -0.249 RESID 21 (A): C 177.941 177.941 177.476 0.465 RESID 21 (A): CA 53.763 53.763 52.039 1.724 RESID 21 (A): CB 19.209 19.209 18.548 0.661 RESID 21 (A): H 8.984 8.984 8.619 0.365 RESID 22 (G): N 109.452 109.452 112.295 -2.843 RESID 22 (G): C 170.335 170.335 172.039 -1.704 RESID 22 (G): CA 45.362 45.362 45.737 -0.375 RESID 22 (G): H 8.405 8.405 8.660 -0.255 RESID 23 (N): N 119.618 119.618 119.085 0.533 RESID 23 (N): HA 5.847 5.847 5.643 0.204 RESID 23 (N): C 175.150 175.150 174.661 0.489 RESID 23 (N): CA 51.790 51.790 52.979 -1.189 RESID 23 (N): CB 38.741 38.741 40.347 -1.607 RESID 23 (N): H 8.086 8.086 8.536 -0.450 RESID 24 (Y): N 120.830 120.830 119.685 1.145 RESID 24 (Y): HA 5.226 5.226 5.325 -0.099 RESID 24 (Y): C 175.585 175.585 174.369 1.216 RESID 24 (Y): CA 58.125 58.125 57.092 1.034 RESID 24 (Y): CB 43.818 43.818 43.748 0.070 RESID 24 (Y): H 9.915 9.915 9.067 0.848 RESID 25 (I): N 116.462 116.462 113.889 2.573 RESID 25 (I): HA 5.042 5.042 4.918 0.124 RESID 25 (I): C 175.136 175.136 174.176 0.960 RESID 25 (I): CA 60.603 60.603 59.887 0.716 RESID 25 (I): CB 41.194 41.194 41.456 -0.262 RESID 25 (I): H 9.211 9.211 9.139 0.072 RESID 26 (I): N 124.301 124.301 122.891 1.410 RESID 26 (I): HA 4.964 4.964 5.076 -0.112 RESID 26 (I): C 174.761 174.761 174.628 0.133 RESID 26 (I): CA 60.592 60.592 60.451 0.141 RESID 26 (I): CB 41.053 41.053 40.507 0.546 RESID 26 (I): H 9.545 9.545 9.028 0.517 RESID 27 (Y): N 121.435 121.435 124.120 -2.685 RESID 27 (Y): HA 6.177 6.177 5.337 0.840 RESID 27 (Y): C 173.904 173.904 173.183 0.721 RESID 27 (Y): CA 54.623 54.623 55.343 -0.720 RESID 27 (Y): CB 41.781 41.781 41.193 0.588 RESID 27 (Y): H 9.380 9.380 9.039 0.341 RESID 28 (N): N 122.035 122.035 119.412 2.623 RESID 28 (N): HA 3.764 3.764 4.471 -0.707 RESID 28 (N): C 174.302 174.302 176.068 -1.766 RESID 28 (N): CA 55.126 55.126 52.321 2.805 RESID 28 (N): CB 41.406 41.406 40.258 1.148 RESID 28 (N): H 8.473 8.473 8.270 0.203 RESID 29 (R): N 121.102 121.102 126.770 -5.668 RESID 29 (R): HA 3.844 3.844 4.173 -0.329 RESID 29 (R): C 173.572 173.572 177.526 -3.954 RESID 29 (R): CA 59.310 59.310 58.082 1.228 RESID 29 (R): CB 30.412 30.412 30.168 0.244 RESID 29 (R): H 7.757 7.757 8.351 -0.594 RESID 30 (V): N 118.325 118.325 119.121 -0.796 RESID 30 (V): HA 3.929 3.929 3.823 0.106 RESID 30 (V): C 176.163 176.163 175.934 0.229 RESID 30 (V): CA 62.580 62.580 64.253 -1.673 RESID 30 (V): CB 30.309 30.309 32.252 -1.943 RESID 30 (V): H 8.960 8.960 7.896 1.064 RESID 31 (L): N 125.358 125.358 117.723 7.635 RESID 31 (L): HA 4.467 4.467 3.982 0.485 RESID 31 (L): C 179.102 179.102 176.330 2.772 RESID 31 (L): CA 54.037 54.037 56.904 -2.867 RESID 31 (L): CB 45.624 45.624 41.325 4.299 RESID 31 (L): H 8.840 8.840 7.489 1.351 RESID 32 (S): N 116.871 116.871 111.848 5.023 RESID 32 (S): HA 5.351 5.351 4.994 0.357 RESID 32 (S): CA 57.278 57.278 56.414 0.864 RESID 32 (S): CB 62.111 62.111 65.176 -3.065 RESID 32 (S): H 9.279 9.279 8.117 1.162 RESID 33 (P): HA 3.854 3.854 4.419 -0.565 RESID 33 (P): C 175.113 175.113 177.070 -1.957 RESID 33 (P): CA 65.280 65.280 64.639 0.641 RESID 33 (P): CB 28.497 28.497 31.416 -2.919 RESID 34 (R): N 110.154 110.154 117.570 -7.416 RESID 34 (R): HA 4.466 4.466 4.298 0.168 RESID 34 (R): C 176.792 176.792 176.985 -0.193 RESID 34 (R): CA 54.474 54.474 56.212 -1.738 RESID 34 (R): CB 30.594 30.594 29.737 0.857 RESID 34 (R): H 7.229 7.229 7.957 -0.728 RESID 35 (G): N 110.075 110.075 107.423 2.652 RESID 35 (G): C 173.280 173.280 173.930 -0.650 RESID 35 (G): CA 46.991 46.991 45.030 1.961 RESID 35 (G): H 8.564 8.564 8.018 0.546 RESID 36 (E): N 116.756 116.756 118.872 -2.116 RESID 36 (E): HA 4.340 4.340 4.705 -0.365 RESID 36 (E): C 176.837 176.837 175.030 1.807 RESID 36 (E): CA 54.943 54.943 54.449 0.494 RESID 36 (E): CB 30.163 30.163 33.468 -3.304 RESID 36 (E): H 7.744 7.744 7.709 0.035 RESID 37 (K): N 123.737 123.737 120.721 3.016 RESID 37 (K): HA 4.401 4.401 4.580 -0.179 RESID 37 (K): C 176.061 176.061 174.531 1.530 RESID 37 (K): CA 56.873 56.873 55.581 1.292 RESID 37 (K): CB 33.647 33.647 34.703 -1.056 RESID 37 (K): H 8.646 8.646 8.426 0.220 RESID 38 (L): N 126.529 126.529 120.303 6.226 RESID 38 (L): HA 4.226 4.226 5.103 -0.877 RESID 38 (L): C 174.352 174.352 175.359 -1.007 RESID 38 (L): CA 53.322 53.322 54.520 -1.198 RESID 38 (L): CB 41.666 41.666 45.892 -4.226 RESID 38 (L): H 10.448 10.448 8.752 1.696 RESID 39 (A): N 126.895 126.895 123.363 3.532 RESID 39 (A): HA 5.227 5.227 5.426 -0.199 RESID 39 (A): C 178.749 178.749 176.106 2.643 RESID 39 (A): CA 50.226 50.226 49.651 0.576 RESID 39 (A): CB 21.509 21.509 22.703 -1.194 RESID 39 (A): H 8.758 8.758 9.145 -0.387 RESID 40 (L): N 126.597 126.597 121.281 5.316 RESID 40 (L): HA 4.337 4.337 4.614 -0.277 RESID 40 (L): C 178.329 178.329 177.704 0.625 RESID 40 (L): CA 56.886 56.886 55.990 0.896 RESID 40 (L): CB 43.309 43.309 41.790 1.519 RESID 40 (L): H 9.642 9.642 8.502 1.140 RESID 41 (T): N 126.452 126.452 120.594 5.858 RESID 41 (T): HA 4.914 4.914 5.310 -0.396 RESID 41 (T): C 172.464 172.464 173.777 -1.313 RESID 41 (T): CA 63.267 63.267 61.472 1.795 RESID 41 (T): CB 71.866 71.866 71.382 0.484 RESID 41 (T): H 9.790 9.790 9.134 0.656 RESID 42 (Y): N 130.518 130.518 129.565 0.953 RESID 42 (Y): HA 5.083 5.083 4.525 0.558 RESID 42 (Y): CA 53.910 53.910 57.758 -3.848 RESID 42 (Y): CB 39.107 39.107 39.126 -0.019 RESID 42 (Y): H 9.413 9.413 9.003 0.410 RESID 43 (P): HA 4.461 4.461 4.305 0.156 RESID 43 (P): CA 63.438 63.438 63.139 0.299 RESID 43 (P): CB 32.675 32.675 32.224 0.451 RESID 44 (G): C 171.689 171.689 173.386 -1.697 RESID 44 (G): CA 45.669 45.669 44.579 1.090 RESID 45 (R): N 113.951 113.951 116.852 -2.901 RESID 45 (R): HA 4.557 4.557 4.623 -0.066 RESID 45 (R): C 175.167 175.167 174.349 0.818 RESID 45 (R): CA 54.144 54.144 54.430 -0.286 RESID 45 (R): CB 33.350 33.350 31.769 1.581 RESID 45 (R): H 6.426 6.426 7.137 -0.711 RESID 46 (Q): N 119.093 119.093 120.067 -0.974 RESID 46 (Q): HA 4.423 4.423 4.416 0.007 RESID 46 (Q): C 177.310 177.310 176.934 0.376 RESID 46 (Q): CA 56.636 56.636 55.102 1.534 RESID 46 (Q): CB 30.478 30.478 29.709 0.769 RESID 46 (Q): H 8.684 8.684 8.285 0.399 RESID 47 (R): N 113.762 113.762 119.943 -6.181 RESID 47 (R): HA 3.511 3.511 3.945 -0.434 RESID 47 (R): C 174.095 174.095 174.864 -0.769 RESID 47 (R): CA 58.815 58.815 57.263 1.552 RESID 47 (R): CB 27.785 27.785 28.267 -0.482 RESID 47 (R): H 9.748 9.748 8.938 0.810 RESID 48 (T): N 114.684 114.684 110.544 4.140 RESID 48 (T): HA 4.906 4.906 4.860 0.046 RESID 48 (T): CA 60.152 60.152 59.124 1.028 RESID 48 (T): CB 72.019 72.019 70.853 1.166 RESID 48 (T): H 8.141 8.141 7.579 0.562 RESID 49 (P): HA 4.342 4.342 4.557 -0.215 RESID 49 (P): C 175.445 175.445 176.674 -1.229 RESID 49 (P): CA 64.097 64.097 62.842 1.255 RESID 49 (P): CB 32.827 32.827 32.041 0.786 RESID 50 (V): N 123.235 123.235 123.239 -0.004 RESID 50 (V): HA 3.916 3.916 3.989 -0.073 RESID 50 (V): C 174.498 174.498 176.404 -1.906 RESID 50 (V): CA 64.022 64.022 63.930 0.092 RESID 50 (V): CB 32.277 32.277 32.123 0.154 RESID 50 (V): H 8.185 8.185 8.382 -0.197 RESID 51 (T): N 113.767 113.767 120.574 -6.807 RESID 51 (T): HA 5.340 5.340 4.814 0.526 RESID 51 (T): C 174.791 174.791 173.185 1.606 RESID 51 (T): CA 59.203 59.203 61.054 -1.851 RESID 51 (T): CB 72.699 72.699 71.471 1.228 RESID 51 (T): H 7.049 7.049 8.052 -1.003 RESID 52 (V): N 107.297 107.297 116.482 -9.185 RESID 52 (V): HA 5.502 5.502 5.392 0.110 RESID 52 (V): C 175.630 175.630 173.860 1.770 RESID 52 (V): CA 58.533 58.533 59.630 -1.097 RESID 52 (V): CB 34.843 34.843 34.519 0.324 RESID 52 (V): H 8.051 8.051 8.639 -0.588 RESID 53 (S): N 114.419 114.419 118.959 -4.540 RESID 53 (S): CB 64.703 64.703 65.930 -1.227 RESID 53 (S): H 8.648 8.648 8.538 0.110 RESID 54 (P): HA 4.757 4.757 4.685 0.072 RESID 54 (P): C 177.708 177.708 176.066 1.642 RESID 54 (P): CA 63.398 63.398 63.312 0.086 RESID 54 (P): CB 31.916 31.916 32.297 -0.381 RESID 55 (L): N 128.615 128.615 122.638 5.977 RESID 55 (L): HA 4.486 4.486 4.622 -0.136 RESID 55 (L): C 178.618 178.618 176.507 2.111 RESID 55 (L): CA 56.290 56.290 54.205 2.086 RESID 55 (L): CB 43.540 43.540 44.306 -0.766 RESID 55 (L): H 8.680 8.680 8.482 0.198 RESID 56 (D): N 126.056 126.056 124.632 1.424 RESID 56 (D): HA 4.725 4.725 4.695 0.030 RESID 56 (D): C 177.449 177.449 176.509 0.940 RESID 56 (D): CA 53.278 53.278 53.896 -0.618 RESID 56 (D): CB 41.006 41.006 42.185 -1.179 RESID 56 (D): H 9.686 9.686 8.550 1.136 RESID 57 (G): N 109.161 109.161 109.248 -0.087 RESID 57 (G): C 174.411 174.411 174.131 0.280 RESID 57 (G): CA 46.036 46.036 44.855 1.181 RESID 57 (G): H 8.138 8.138 8.119 0.019 RESID 58 (S): N 116.057 116.057 115.705 0.352 RESID 58 (S): HA 4.311 4.311 4.462 -0.151 RESID 58 (S): C 177.216 177.216 176.045 1.171 RESID 58 (S): CA 58.466 58.466 57.271 1.195 RESID 58 (S): CB 64.620 64.620 64.331 0.289 RESID 58 (S): H 8.162 8.162 8.188 -0.026 RESID 59 (S): N 119.805 119.805 121.084 -1.279 RESID 59 (S): HA 4.041 4.041 4.112 -0.072 RESID 59 (S): C 176.656 176.656 175.369 1.287 RESID 59 (S): CA 61.602 61.602 60.789 0.813 RESID 59 (S): CB 62.661 62.661 63.072 -0.411 RESID 59 (S): H 9.019 9.019 8.914 0.105 RESID 60 (E): N 118.614 118.614 119.729 -1.115 RESID 60 (E): HA 4.241 4.241 4.131 0.110 RESID 60 (E): C 177.218 177.218 177.363 -0.145 RESID 60 (E): CA 59.511 59.511 58.064 1.447 RESID 60 (E): CB 27.719 27.719 29.614 -1.895 RESID 60 (E): H 8.519 8.519 7.627 0.892 RESID 61 (Q): N 118.739 118.739 117.573 1.166 RESID 61 (Q): HA 5.161 5.161 5.059 0.102 RESID 61 (Q): C 173.161 173.161 175.777 -2.616 RESID 61 (Q): CA 54.258 54.258 55.493 -1.235 RESID 61 (Q): CB 27.939 27.939 30.670 -2.731 RESID 61 (Q): H 7.666 7.666 7.910 -0.244 RESID 62 (A): N 122.479 122.479 122.762 -0.283 RESID 62 (A): HA 5.068 5.068 4.478 0.590 RESID 62 (A): C 176.567 176.567 175.548 1.019 RESID 62 (A): CA 51.141 51.141 51.949 -0.808 RESID 62 (A): CB 20.693 20.693 20.324 0.369 RESID 62 (A): H 7.228 7.228 7.686 -0.458 RESID 63 (W): N 124.886 124.886 120.089 4.797 RESID 63 (W): HA 4.960 4.960 5.524 -0.564 RESID 63 (W): C 174.271 174.271 175.637 -1.366 RESID 63 (W): CA 55.876 55.876 56.063 -0.187 RESID 63 (W): CB 32.019 32.019 33.717 -1.698 RESID 63 (W): H 9.568 9.568 8.989 0.579 RESID 64 (I): N 122.573 122.573 114.841 7.732 RESID 64 (I): HA 4.716 4.716 5.316 -0.600 RESID 64 (I): C 177.143 177.143 174.233 2.910 RESID 64 (I): CA 61.031 61.031 59.531 1.500 RESID 64 (I): CB 40.329 40.329 41.958 -1.629 RESID 64 (I): H 10.260 10.260 9.192 1.068 RESID 65 (L): N 132.354 132.354 122.942 9.412 RESID 65 (L): HA 5.500 5.500 5.288 0.212 RESID 65 (L): C 177.014 177.014 175.941 1.073 RESID 65 (L): CA 54.239 54.239 53.528 0.711 RESID 65 (L): CB 42.436 42.436 44.759 -2.323 RESID 65 (L): H 9.424 9.424 9.139 0.285 RESID 66 (R): N 120.491 120.491 121.588 -1.097 RESID 66 (R): HA 4.870 4.870 5.007 -0.137 RESID 66 (R): C 175.205 175.205 175.195 0.010 RESID 66 (R): CA 54.930 54.930 53.665 1.265 RESID 66 (R): CB 32.930 32.930 33.761 -0.831 RESID 66 (R): H 8.395 8.395 8.911 -0.516 RESID 67 (S): N 119.783 119.783 119.061 0.722 RESID 67 (S): HA 3.068 3.068 3.784 -0.716 RESID 67 (S): C 174.554 174.554 173.619 0.935 RESID 67 (S): CA 58.564 58.564 59.141 -0.577 RESID 67 (S): CB 62.516 62.516 63.500 -0.984 RESID 67 (S): H 8.571 8.571 8.875 -0.304 RESID 68 (Y): N 130.761 130.761 126.286 4.475 RESID 68 (Y): HA 4.442 4.442 4.612 -0.170 RESID 68 (Y): C 174.497 174.497 174.357 0.140 RESID 68 (Y): CA 59.703 59.703 58.472 1.231 RESID 68 (Y): CB 39.136 39.136 41.291 -2.155 RESID 68 (Y): H 8.524 8.524 8.073 0.451 RESID 69 (D): N 116.748 116.748 117.329 -0.581 RESID 69 (D): HA 4.585 4.585 4.717 -0.132 RESID 69 (D): C 176.343 176.343 174.687 1.656 RESID 69 (D): CA 52.870 52.870 53.661 -0.791 RESID 69 (D): CB 41.874 41.874 42.757 -0.883 RESID 69 (D): H 6.988 6.988 7.732 -0.744 RESID 70 (S): N 123.125 123.125 117.248 5.877 RESID 70 (S): HA 4.256 4.256 4.509 -0.253 RESID 70 (S): C 177.052 177.052 175.456 1.596 RESID 70 (S): CA 60.839 60.839 58.811 2.028 RESID 70 (S): CB 62.553 62.553 64.050 -1.497 RESID 70 (S): H 8.754 8.754 8.401 0.353 RESID 71 (N): N 119.889 119.889 121.352 -1.463 RESID 71 (N): HA 4.536 4.536 4.616 -0.080 RESID 71 (N): C 176.267 176.267 176.521 -0.254 RESID 71 (N): CA 55.799 55.799 55.512 0.287 RESID 71 (N): CB 38.577 38.577 38.733 -0.156 RESID 71 (N): H 8.314 8.314 8.175 0.139 RESID 72 (S): N 112.068 112.068 112.814 -0.746 RESID 72 (S): HA 4.540 4.540 4.677 -0.137 RESID 72 (S): C 173.732 173.732 173.246 0.486 RESID 72 (S): CA 57.751 57.751 58.102 -0.352 RESID 72 (S): CB 63.985 63.985 64.262 -0.277 RESID 72 (S): H 7.520 7.520 8.506 -0.986 RESID 73 (N): N 117.412 117.412 119.816 -2.404 RESID 73 (N): HA 4.476 4.476 4.342 0.134 RESID 73 (N): C 173.430 173.430 173.937 -0.507 RESID 73 (N): CA 54.537 54.537 54.387 0.150 RESID 73 (N): CB 37.089 37.089 37.474 -0.385 RESID 73 (N): H 7.881 7.881 7.636 0.245 RESID 74 (T): N 103.610 103.610 109.222 -5.612 RESID 74 (T): HA 5.507 5.507 5.285 0.222 RESID 74 (T): C 177.237 177.237 173.860 3.377 RESID 74 (T): CA 59.633 59.633 61.236 -1.603 RESID 74 (T): CB 72.103 72.103 70.215 1.888 RESID 74 (T): H 7.727 7.727 7.424 0.303 RESID 75 (W): N 124.666 124.666 123.334 1.332 RESID 75 (W): HA 5.170 5.170 5.293 -0.123 RESID 75 (W): C 176.062 176.062 175.389 0.673 RESID 75 (W): CA 57.663 57.663 56.534 1.129 RESID 75 (W): CB 33.213 33.213 34.032 -0.819 RESID 75 (W): H 9.409 9.409 9.411 -0.002 RESID 76 (T): N 110.767 110.767 111.003 -0.236 RESID 76 (T): HA 5.092 5.092 4.973 0.119 RESID 76 (T): C 174.551 174.551 173.554 0.997 RESID 76 (T): CA 60.584 60.584 60.637 -0.053 RESID 76 (T): CB 71.472 71.472 71.692 -0.220 RESID 76 (T): H 9.430 9.430 9.447 -0.017 RESID 77 (I): N 121.419 121.419 123.004 -1.585 RESID 77 (I): HA 5.065 5.065 5.212 -0.147 RESID 77 (I): C 176.155 176.155 174.783 1.372 RESID 77 (I): CA 61.926 61.926 60.458 1.468 RESID 77 (I): CB 40.811 40.811 41.321 -0.510 RESID 77 (I): H 9.196 9.196 8.991 0.205 RESID 78 (S): N 121.963 121.963 120.754 1.209 RESID 78 (S): HA 5.584 5.584 5.225 0.359 RESID 78 (S): CA 55.733 55.733 55.708 0.025 RESID 78 (S): CB 65.891 65.891 65.938 -0.047 RESID 78 (S): H 9.133 9.133 8.441 0.692 RESID 79 (P): HA 3.814 3.814 3.900 -0.086 RESID 79 (P): C 178.105 178.105 177.422 0.683 RESID 79 (P): CA 62.746 62.746 61.998 0.748 RESID 79 (P): CB 30.216 30.216 31.754 -1.538 RESID 80 (V): N 121.939 121.939 122.169 -0.230 RESID 80 (V): HA 3.559 3.559 3.654 -0.095 RESID 80 (V): C 177.678 177.678 177.263 0.415 RESID 80 (V): CA 66.091 66.091 64.865 1.226 RESID 80 (V): CB 31.550 31.550 31.095 0.455 RESID 80 (V): H 7.345 7.345 8.443 -1.098 RESID 81 (G): N 104.563 104.563 106.380 -1.817 RESID 81 (G): C 174.942 174.942 174.688 0.254 RESID 81 (G): CA 45.103 45.103 45.419 -0.316 RESID 81 (G): H 8.945 8.945 7.479 1.466 RESID 82 (S): N 111.874 111.874 115.779 -3.905 RESID 82 (S): HA 4.619 4.619 4.950 -0.331 RESID 82 (S): CA 55.607 55.607 55.559 0.048 RESID 82 (S): CB 62.293 62.293 63.492 -1.199 RESID 82 (S): H 6.959 6.959 7.233 -0.274 RESID 83 (P): HA 4.329 4.329 4.274 0.055 RESID 83 (P): C 176.569 176.569 176.994 -0.425 RESID 83 (P): CA 65.265 65.265 64.440 0.825 RESID 83 (P): CB 32.753 32.753 31.767 0.986 RESID 84 (N): N 116.421 116.421 112.871 3.550 RESID 84 (N): HA 4.982 4.982 4.522 0.460 RESID 84 (N): C 175.953 175.953 175.164 0.789 RESID 84 (N): CA 52.887 52.887 54.304 -1.417 RESID 84 (N): CB 38.821 38.821 38.136 0.685 RESID 84 (N): H 8.489 8.489 8.446 0.043 RESID 85 (S): N 114.678 114.678 113.943 0.735 RESID 85 (S): HA 4.613 4.613 4.888 -0.275 RESID 85 (S): C 172.917 172.917 172.001 0.916 RESID 85 (S): CA 59.267 59.267 57.911 1.356 RESID 85 (S): CB 64.480 64.480 67.058 -2.578 RESID 85 (S): H 7.982 7.982 7.616 0.366 RESID 86 (Q): N 118.988 118.988 117.378 1.610 RESID 86 (Q): HA 5.451 5.451 5.208 0.243 RESID 86 (Q): C 179.177 179.177 174.823 4.354 RESID 86 (Q): CA 54.365 54.365 54.043 0.322 RESID 86 (Q): CB 34.650 34.650 32.857 1.793 RESID 86 (Q): H 9.414 9.414 9.208 0.206 RESID 87 (I): N 119.732 119.732 121.924 -2.192 RESID 87 (I): HA 4.634 4.634 4.639 -0.005 RESID 87 (I): C 176.507 176.507 177.027 -0.520 RESID 87 (I): CA 63.494 63.494 62.724 0.770 RESID 87 (I): CB 38.268 38.268 37.539 0.729 RESID 87 (I): H 8.863 8.863 8.963 -0.100 RESID 88 (G): N 118.300 118.300 114.984 3.316 RESID 88 (G): C 170.546 170.546 172.068 -1.522 RESID 88 (G): CA 43.391 43.391 44.267 -0.876 RESID 88 (G): H 9.739 9.739 8.981 0.758 RESID 89 (W): N 126.107 126.107 120.493 5.614 RESID 89 (W): HA 4.512 4.512 5.224 -0.712 RESID 89 (W): C 176.074 176.074 175.819 0.255 RESID 89 (W): CA 56.162 56.162 56.171 -0.009 RESID 89 (W): CB 30.349 30.349 33.010 -2.661 RESID 89 (W): H 9.872 9.872 8.230 1.642 RESID 90 (G): N 115.792 115.792 107.974 7.818 RESID 90 (G): C 174.246 174.246 172.949 1.297 RESID 90 (G): CA 45.360 45.360 45.015 0.345 RESID 90 (G): H 8.953 8.953 8.318 0.635 RESID 91 (A): N 123.941 123.941 120.305 3.636 RESID 91 (A): HA 4.231 4.231 2.820 1.411 RESID 91 (A): C 178.553 178.553 177.350 1.203 RESID 91 (A): CA 53.493 53.493 52.711 0.782 RESID 91 (A): CB 18.327 18.327 17.581 0.746 RESID 91 (A): H 8.361 8.361 6.747 1.614 RESID 92 (G): N 109.115 109.115 105.630 3.485 RESID 92 (G): C 174.443 174.443 174.217 0.226 RESID 92 (G): CA 45.222 45.222 44.091 1.131 RESID 92 (G): H 8.814 8.814 8.168 0.646 RESID 93 (N): N 114.247 114.247 115.353 -1.106 RESID 93 (N): HA 4.417 4.417 4.848 -0.431 RESID 93 (N): C 172.621 172.621 173.335 -0.714 RESID 93 (N): CA 55.183 55.183 54.131 1.052 RESID 93 (N): CB 36.270 36.270 37.908 -1.638 RESID 93 (N): H 8.623 8.623 8.784 -0.161 RESID 94 (V): N 112.572 112.572 112.329 0.243 RESID 94 (V): HA 5.100 5.100 4.485 0.615 RESID 94 (V): CA 56.702 56.702 58.096 -1.394 RESID 94 (V): CB 34.101 34.101 34.190 -0.089 RESID 94 (V): H 6.953 6.953 7.613 -0.660 RESID 95 (P): HA 4.885 4.885 4.901 -0.016 RESID 95 (P): C 176.117 176.117 176.130 -0.013 RESID 95 (P): CA 61.249 61.249 62.062 -0.813 RESID 95 (P): CB 30.763 30.763 31.937 -1.174 RESID 96 (V): N 113.170 113.170 115.265 -2.095 RESID 96 (V): HA 4.724 4.724 5.184 -0.460 RESID 96 (V): C 173.693 173.693 174.765 -1.072 RESID 96 (V): CA 58.947 58.947 58.948 -0.001 RESID 96 (V): CB 37.392 37.392 35.758 1.634 RESID 96 (V): H 8.228 8.228 8.984 -0.756 RESID 97 (V): N 122.149 122.149 118.693 3.456 RESID 97 (V): HA 4.662 4.662 4.941 -0.279 RESID 97 (V): C 174.817 174.817 174.832 -0.015 RESID 97 (V): CA 63.524 63.524 61.200 2.324 RESID 97 (V): CB 31.364 31.364 33.609 -2.245 RESID 97 (V): H 8.900 8.900 7.775 1.125 RESID 98 (L): N 129.879 129.879 125.748 4.131 RESID 98 (L): HA 5.052 5.052 5.092 -0.040 RESID 98 (L): CA 52.739 52.739 51.748 0.991 RESID 98 (L): CB 46.171 46.171 45.252 0.919 RESID 98 (L): H 9.327 9.327 9.325 0.002 RESID 99 (P): HA 4.774 4.774 4.567 0.207 RESID 99 (P): CA 61.511 61.511 61.955 -0.444 RESID 99 (P): CB 30.469 30.469 31.067 -0.598 RESID 100 (P): HA 3.943 3.943 4.620 -0.677 RESID 100 (P): C 177.238 177.238 176.076 1.162 RESID 100 (P): CA 63.927 63.927 63.728 0.199 RESID 100 (P): CB 32.376 32.376 31.761 0.615 RESID 101 (N): N 118.409 118.409 123.378 -4.969 RESID 101 (N): HA 4.476 4.476 4.672 -0.196 RESID 101 (N): C 170.708 170.708 173.709 -3.001 RESID 101 (N): CA 53.024 53.024 52.745 0.279 RESID 101 (N): CB 37.551 37.551 39.632 -2.080 RESID 101 (N): H 6.971 6.971 8.837 -1.866 RESID 102 (N): N 112.776 112.776 118.032 -5.256 RESID 102 (N): HA 3.787 3.787 4.591 -0.804 RESID 102 (N): C 173.806 173.806 173.379 0.427 RESID 102 (N): CA 54.087 54.087 52.656 1.431 RESID 102 (N): CB 37.185 37.185 38.553 -1.368 RESID 102 (N): H 7.970 7.970 8.180 -0.210 RESID 103 (Y): N 119.975 119.975 120.256 -0.281 RESID 103 (Y): HA 4.543 4.543 4.179 0.364 RESID 103 (Y): C 175.661 175.661 174.882 0.779 RESID 103 (Y): CA 57.839 57.839 58.656 -0.817 RESID 103 (Y): CB 38.096 38.096 37.338 0.758 RESID 103 (Y): H 7.765 7.765 7.505 0.260 RESID 104 (V): N 115.353 115.353 115.195 0.158 RESID 104 (V): HA 5.177 5.177 4.925 0.252 RESID 104 (V): C 172.244 172.244 173.995 -1.751 RESID 104 (V): CA 57.607 57.607 59.200 -1.593 RESID 104 (V): CB 35.973 35.973 35.132 0.841 RESID 104 (V): H 7.325 7.325 7.608 -0.283 RESID 105 (W): N 118.723 118.723 119.931 -1.208 RESID 105 (W): HA 4.827 4.827 5.048 -0.221 RESID 105 (W): C 175.772 175.772 175.474 0.298 RESID 105 (W): CA 54.765 54.765 55.964 -1.198 RESID 105 (W): CB 32.498 32.498 33.156 -0.658 RESID 105 (W): H 8.835 8.835 9.004 -0.169 RESID 106 (T): N 121.468 121.468 119.154 2.314 RESID 106 (T): HA 4.883 4.883 5.192 -0.309 RESID 106 (T): C 174.459 174.459 173.731 0.728 RESID 106 (T): CA 62.125 62.125 62.569 -0.444 RESID 106 (T): CB 69.467 69.467 69.768 -0.301 RESID 106 (T): H 9.571 9.571 9.186 0.385 RESID 107 (L): N 127.098 127.098 127.869 -0.771 RESID 107 (L): HA 4.822 4.822 5.252 -0.430 RESID 107 (L): C 175.229 175.229 176.313 -1.084 RESID 107 (L): CA 53.582 53.582 53.468 0.114 RESID 107 (L): CB 41.399 41.399 43.158 -1.759 RESID 107 (L): H 7.619 7.619 8.136 -0.517 RESID 108 (T): N 119.647 119.647 120.555 -0.908 RESID 108 (T): HA 4.386 4.386 4.625 -0.239 RESID 108 (T): C 173.286 173.286 172.404 0.882 RESID 108 (T): CA 62.217 62.217 61.651 0.566 RESID 108 (T): CB 70.076 70.076 71.910 -1.835 RESID 108 (T): H 8.068 8.068 8.550 -0.482 RESID 109 (L): N 130.409 130.409 127.228 3.181 RESID 109 (L): HA 3.510 3.510 4.649 -1.139 RESID 109 (L): C 175.179 175.179 175.333 -0.154 RESID 109 (L): CA 55.277 55.277 52.970 2.307 RESID 109 (L): CB 40.598 40.598 44.428 -3.830 RESID 109 (L): H 8.900 8.900 8.495 0.405 RESID 110 (T): N 120.205 120.205 116.145 4.060 RESID 110 (T): HA 4.894 4.894 4.741 0.153 RESID 110 (T): C 176.376 176.376 175.654 0.722 RESID 110 (T): CA 60.103 60.103 59.590 0.513 RESID 110 (T): CB 72.953 72.953 70.717 2.236 RESID 110 (T): H 7.665 7.665 8.444 -0.779 RESID 111 (S): N 117.022 117.022 115.521 1.501 RESID 111 (S): HA 4.190 4.190 4.289 -0.099 RESID 111 (S): C 174.720 174.720 175.265 -0.545 RESID 111 (S): CA 60.745 60.745 59.629 1.116 RESID 111 (S): CB 62.659 62.659 62.639 0.020 RESID 111 (S): H 9.133 9.133 8.663 0.470 RESID 112 (G): N 107.314 107.314 108.025 -0.711 RESID 112 (G): C 172.942 172.942 172.840 0.102 RESID 112 (G): CA 44.142 44.142 44.688 -0.547 RESID 112 (G): H 8.239 8.239 7.631 0.608 RESID 113 (G): N 105.588 105.588 106.218 -0.630 RESID 113 (G): C 175.795 175.795 172.503 3.292 RESID 113 (G): CA 42.724 42.724 45.249 -2.525 RESID 113 (G): H 7.433 7.433 7.262 0.171 RESID 114 (Y): N 121.585 121.585 119.530 2.055 RESID 114 (Y): HA 4.842 4.842 5.052 -0.210 RESID 114 (Y): C 175.587 175.587 175.665 -0.078 RESID 114 (Y): CA 61.238 61.238 59.205 2.033 RESID 114 (Y): CB 38.793 38.793 40.094 -1.301 RESID 114 (Y): H 9.691 9.691 8.385 1.306 RESID 115 (N): N 123.303 123.303 115.371 7.932 RESID 115 (N): HA 5.075 5.075 5.258 -0.183 RESID 115 (N): C 174.239 174.239 173.612 0.627 RESID 115 (N): CA 51.065 51.065 52.762 -1.697 RESID 115 (N): CB 40.542 40.542 43.554 -3.012 RESID 115 (N): H 9.363 9.363 8.916 0.447 RESID 116 (I): N 130.562 130.562 120.924 9.638 RESID 116 (I): HA 4.236 4.236 4.504 -0.268 RESID 116 (I): C 173.936 173.936 173.779 0.157 RESID 116 (I): CA 62.066 62.066 60.230 1.836 RESID 116 (I): CB 37.326 37.326 39.227 -1.901 RESID 116 (I): H 9.468 9.468 8.679 0.789 RESID 117 (Q): N 121.811 121.811 124.219 -2.408 RESID 117 (Q): HA 5.870 5.870 4.805 1.065 RESID 117 (Q): C 177.747 177.747 174.459 3.288 RESID 117 (Q): CA 53.156 53.156 53.646 -0.490 RESID 117 (Q): CB 37.420 37.420 33.782 3.638 RESID 117 (Q): H 8.836 8.836 8.677 0.159 RESID 118 (D): N 116.489 116.489 120.193 -3.704 RESID 118 (D): HA 4.827 4.827 4.511 0.316 RESID 118 (D): C 178.434 178.434 177.770 0.664 RESID 118 (D): CA 54.701 54.701 52.926 1.775 RESID 118 (D): CB 39.993 39.993 40.770 -0.777 RESID 118 (D): H 9.492 9.492 8.599 0.893 RESID 119 (G): N 113.761 113.761 105.964 7.797 RESID 119 (G): C 174.130 174.130 174.572 -0.442 RESID 119 (G): CA 46.711 46.711 46.724 -0.013 RESID 119 (G): H 10.193 10.193 8.630 1.563 RESID 120 (K): N 114.165 114.165 115.995 -1.830 RESID 120 (K): HA 4.346 4.346 4.395 -0.049 RESID 120 (K): C 175.032 175.032 176.471 -1.439 RESID 120 (K): CA 55.737 55.737 55.400 0.337 RESID 120 (K): CB 32.698 32.698 32.226 0.472 RESID 120 (K): H 6.552 6.552 7.777 -1.225 RESID 121 (R): N 116.377 116.377 115.534 0.843 RESID 121 (R): HA 3.562 3.562 4.061 -0.499 RESID 121 (R): C 175.048 175.048 176.977 -1.929 RESID 121 (R): CA 58.164 58.164 57.568 0.596 RESID 121 (R): CB 26.672 26.672 27.296 -0.624 RESID 121 (R): H 7.608 7.608 7.959 -0.351 RESID 122 (T): N 113.874 113.874 110.859 3.015 RESID 122 (T): HA 4.518 4.518 4.167 0.351 RESID 122 (T): C 175.283 175.283 174.376 0.907 RESID 122 (T): CA 62.744 62.744 63.667 -0.923 RESID 122 (T): CB 71.739 71.739 69.332 2.407 RESID 122 (T): H 11.293 11.293 8.074 3.219 RESID 123 (V): N 118.928 118.928 112.928 6.000 RESID 123 (V): HA 4.786 4.786 4.785 0.001 RESID 123 (V): C 174.592 174.592 173.371 1.221 RESID 123 (V): CA 60.369 60.369 60.130 0.239 RESID 123 (V): CB 37.229 37.229 34.950 2.279 RESID 123 (V): H 8.265 8.265 7.182 1.083 RESID 124 (S): N 112.714 112.714 113.953 -1.239 RESID 124 (S): HA 5.812 5.812 5.141 0.671 RESID 124 (S): C 175.334 175.334 173.458 1.876 RESID 124 (S): CA 57.979 57.979 56.695 1.284 RESID 124 (S): CB 67.321 67.321 65.655 1.666 RESID 124 (S): H 9.127 9.127 8.739 0.388 RESID 125 (W): N 125.209 125.209 124.299 0.910 RESID 125 (W): HA 5.627 5.627 5.219 0.408 RESID 125 (W): C 178.008 178.008 177.329 0.679 RESID 125 (W): CA 55.392 55.392 56.554 -1.162 RESID 125 (W): CB 29.926 29.926 29.462 0.465 RESID 125 (W): H 8.887 8.887 8.816 0.071 RESID 126 (S): N 119.520 119.520 114.587 4.933 RESID 126 (S): HA 5.432 5.432 5.542 -0.110 RESID 126 (S): C 171.577 171.577 172.965 -1.388 RESID 126 (S): CA 58.607 58.607 57.018 1.589 RESID 126 (S): CB 66.261 66.261 66.533 -0.272 RESID 126 (S): H 9.869 9.869 9.349 0.520 RESID 127 (L): N 113.677 113.677 117.965 -4.288 RESID 127 (L): HA 5.130 5.130 4.650 0.480 RESID 127 (L): C 176.487 176.487 175.745 0.742 RESID 127 (L): CA 52.512 52.512 53.679 -1.167 RESID 127 (L): CB 43.580 43.580 45.483 -1.903 RESID 127 (L): H 6.534 6.534 7.911 -1.377 RESID 128 (N): N 121.694 121.694 117.488 4.206 RESID 128 (N): HA 4.660 4.660 4.915 -0.255 RESID 128 (N): C 175.425 175.425 175.513 -0.088 RESID 128 (N): CA 55.952 55.952 54.465 1.487 RESID 128 (N): CB 39.232 39.232 41.428 -2.196 RESID 128 (N): H 8.680 8.680 9.535 -0.855 RESID 129 (N): N 118.808 118.808 117.845 0.963 RESID 129 (N): HA 4.986 4.986 4.897 0.089 RESID 129 (N): C 175.767 175.767 175.127 0.640 RESID 129 (N): CA 54.061 54.061 53.411 0.650 RESID 129 (N): CB 41.171 41.171 40.215 0.956 RESID 129 (N): H 10.684 10.684 8.873 1.811 RESID 130 (A): N 127.747 127.747 123.321 4.426 RESID 130 (A): HA 3.556 3.556 4.072 -0.516 RESID 130 (A): C 172.520 172.520 175.564 -3.044 RESID 130 (A): CA 52.587 52.587 53.408 -0.821 RESID 130 (A): CB 16.178 16.178 17.384 -1.206 RESID 130 (A): H 10.346 10.346 8.160 2.186 RESID 131 (T): N 105.530 105.530 106.316 -0.786 RESID 131 (T): HA 4.446 4.446 4.518 -0.072 RESID 131 (T): C 173.606 173.606 173.306 0.300 RESID 131 (T): CA 58.311 58.311 59.510 -1.199 RESID 131 (T): CB 71.614 71.614 71.076 0.538 RESID 131 (T): H 7.048 7.048 7.573 -0.525 RESID 132 (A): N 121.772 121.772 124.842 -3.070 RESID 132 (A): HA 3.730 3.730 4.005 -0.275 RESID 132 (A): C 178.759 178.759 178.656 0.103 RESID 132 (A): CA 54.238 54.238 52.976 1.262 RESID 132 (A): CB 18.371 18.371 18.770 -0.399 RESID 132 (A): H 8.932 8.932 8.360 0.572 RESID 133 (G): N 113.923 113.923 111.976 1.947 RESID 133 (G): C 173.425 173.425 174.526 -1.101 RESID 133 (G): CA 45.223 45.223 44.751 0.472 RESID 133 (G): H 8.961 8.961 9.070 -0.109 RESID 134 (E): N 123.206 123.206 121.967 1.239 RESID 134 (E): HA 3.954 3.954 4.274 -0.320 RESID 134 (E): C 176.144 176.144 175.287 0.857 RESID 134 (E): CA 57.261 57.261 56.618 0.643 RESID 134 (E): CB 31.079 31.079 30.792 0.287 RESID 134 (E): H 7.582 7.582 7.742 -0.160 RESID 135 (E): N 121.970 121.970 123.890 -1.920 RESID 135 (E): HA 4.319 4.319 4.509 -0.190 RESID 135 (E): C 175.674 175.674 175.740 -0.066 RESID 135 (E): CA 55.936 55.936 54.913 1.024 RESID 135 (E): CB 28.741 28.741 31.846 -3.105 RESID 135 (E): H 8.257 8.257 8.469 -0.212 RESID 136 (V): N 123.620 123.620 125.656 -2.036 RESID 136 (V): HA 3.692 3.692 4.009 -0.317 RESID 136 (V): C 173.701 173.701 174.719 -1.018 RESID 136 (V): CA 63.687 63.687 62.983 0.705 RESID 136 (V): CB 31.940 31.940 32.613 -0.673 RESID 136 (V): H 7.217 7.217 7.882 -0.665 RESID 137 (S): N 118.884 118.884 120.953 -2.069 RESID 137 (S): HA 4.893 4.893 4.792 0.101 RESID 137 (S): C 173.718 173.718 172.878 0.840 RESID 137 (S): CA 57.808 57.808 56.297 1.511 RESID 137 (S): CB 64.943 64.943 66.127 -1.185 RESID 137 (S): H 8.474 8.474 8.596 -0.122 RESID 138 (I): N 124.104 124.104 121.497 2.607 RESID 138 (I): HA 4.133 4.133 4.935 -0.802 RESID 138 (I): C 176.077 176.077 175.302 0.775 RESID 138 (I): CA 61.039 61.039 60.131 0.908 RESID 138 (I): CB 38.718 38.718 41.877 -3.159 RESID 138 (I): H 7.932 7.932 8.111 -0.179 RESID 139 (G): N 115.613 115.613 112.834 2.779 RESID 139 (G): C 171.871 171.871 172.122 -0.251 RESID 139 (G): CA 47.216 47.216 45.754 1.462 RESID 139 (G): H 8.505 8.505 8.650 -0.145 RESID 140 (A): N 128.898 128.898 121.586 7.312 RESID 140 (A): HA 4.372 4.372 4.301 0.071 RESID 140 (A): C 177.939 177.939 177.321 0.618 RESID 140 (A): CA 52.665 52.665 52.415 0.250 RESID 140 (A): CB 19.190 19.190 19.458 -0.268 RESID 140 (A): H 8.520 8.520 8.156 0.364 RESID 141 (D): N 120.771 120.771 120.028 0.743 RESID 141 (D): HA 4.580 4.580 4.460 0.120 RESID 141 (D): C 175.295 175.295 175.408 -0.113 RESID 141 (D): CA 53.658 53.658 55.226 -1.568 RESID 141 (D): CB 40.514 40.514 41.298 -0.784 RESID 141 (D): H 8.516 8.516 8.421 0.095 RESID 142 (A): N 125.510 125.510 125.317 0.193 RESID 142 (A): HA 4.488 4.488 4.601 -0.113 RESID 142 (A): C 177.697 177.697 176.471 1.226 RESID 142 (A): CA 51.905 51.905 51.788 0.117 RESID 142 (A): CB 21.518 21.518 21.794 -0.276 RESID 142 (A): H 7.859 7.859 8.101 -0.242 RESID 143 (T): N 118.345 118.345 113.109 5.236 RESID 143 (T): HA 3.700 3.700 4.438 -0.738 RESID 143 (T): C 175.422 175.422 175.528 -0.106 RESID 143 (T): CA 64.609 64.609 63.241 1.368 RESID 143 (T): CB 69.243 69.243 69.082 0.161 RESID 143 (T): H 8.256 8.256 8.756 -0.500 RESID 144 (F): N 118.570 118.570 118.225 0.345 RESID 144 (F): HA 4.318 4.318 4.833 -0.515 RESID 144 (F): C 176.217 176.217 174.757 1.460 RESID 144 (F): CA 61.381 61.381 57.842 3.539 RESID 144 (F): CB 39.462 39.462 39.701 -0.239 RESID 144 (F): H 8.717 8.717 7.753 0.964 RESID 145 (S): N 113.661 113.661 112.883 0.778 RESID 145 (S): HA 4.850 4.850 4.429 0.421 RESID 145 (S): C 176.622 176.622 175.220 1.402 RESID 145 (S): CA 59.453 59.453 56.867 2.586 RESID 145 (S): CB 62.390 62.390 63.710 -1.320 RESID 145 (S): H 8.676 8.676 7.201 1.475 RESID 146 (G): N 109.232 109.232 108.951 0.281 RESID 146 (G): C 174.279 174.279 174.156 0.123 RESID 146 (G): CA 44.879 44.879 44.228 0.651 RESID 146 (G): H 7.458 7.458 8.112 -0.654 RESID 147 (R): N 123.018 123.018 120.369 2.649 RESID 147 (R): HA 5.432 5.432 4.505 0.927 RESID 147 (R): C 173.815 173.815 175.263 -1.448 RESID 147 (R): CA 52.273 52.273 54.828 -2.555 RESID 147 (R): CB 32.740 32.740 30.703 2.037 RESID 147 (R): H 7.569 7.569 7.615 -0.046 RESID 148 (W): N 118.416 118.416 121.512 -3.096 RESID 148 (W): HA 4.831 4.831 5.091 -0.260 RESID 148 (W): C 174.346 174.346 174.811 -0.465 RESID 148 (W): CA 55.649 55.649 56.670 -1.022 RESID 148 (W): CB 31.991 31.991 33.255 -1.264 RESID 148 (W): H 8.710 8.710 9.208 -0.498 RESID 149 (V): N 125.860 125.860 117.954 7.906 RESID 149 (V): HA 4.119 4.119 4.418 -0.299 RESID 149 (V): C 173.558 173.558 173.927 -0.369 RESID 149 (V): CA 61.708 61.708 61.041 0.667 RESID 149 (V): CB 32.459 32.459 35.440 -2.981 RESID 149 (V): H 9.694 9.694 8.910 0.784 RESID 150 (I): N 125.094 125.094 123.255 1.839 RESID 150 (I): HA 4.834 4.834 4.976 -0.142 RESID 150 (I): C 175.551 175.551 175.217 0.334 RESID 150 (I): CA 60.985 60.985 59.491 1.494 RESID 150 (I): CB 38.754 38.754 41.172 -2.418 RESID 150 (I): H 7.745 7.745 8.061 -0.316 RESID 151 (E): N 126.812 126.812 123.485 3.327 RESID 151 (E): HA 4.865 4.865 4.734 0.131 RESID 151 (E): C 174.295 174.295 174.551 -0.256 RESID 151 (E): CA 54.687 54.687 54.585 0.102 RESID 151 (E): CB 33.871 33.871 34.131 -0.260 RESID 151 (E): H 8.929 8.929 8.668 0.261 RESID 152 (K): N 126.748 126.748 123.712 3.036 RESID 152 (K): HA 3.836 3.836 3.982 -0.146 RESID 152 (K): C 176.297 176.297 175.844 0.453 RESID 152 (K): CA 57.492 57.492 55.945 1.547 RESID 152 (K): CB 33.304 33.304 32.872 0.432 RESID 152 (K): H 8.661 8.661 8.468 0.193 N HA C CA CB H RESID 3 (H): 0.306 ----- ----- -1.417 -1.691 -0.591 RESID 4 (H): 1.332 0.158 ----- 0.120 -1.751 0.487 RESID 6 (H): ----- ----- ----- ----- -2.169 ----- RESID 10 (H): ----- ----- 1.115 -0.110 -3.441 ----- RESID 11 (S): 4.614 -0.187 1.390 1.636 -0.098 0.442 RESID 12 (G): 4.075 ----- 0.400 0.203 ----- 1.981 RESID 13 (D): 1.662 -0.031 0.799 -0.071 -0.456 0.007 RESID 14 (S): 3.551 -0.107 ----- 1.125 -1.153 0.980 RESID 15 (P): ----- 0.053 0.165 -0.063 -0.083 ----- RESID 16 (A): 2.575 -0.343 1.014 0.902 -0.594 0.162 RESID 17 (V): 3.489 0.349 -0.431 -0.368 0.776 0.667 RESID 18 (T): 0.676 -0.083 -0.490 -0.350 0.818 -0.065 RESID 19 (L): 2.822 0.260 -1.012 -0.307 1.630 -0.172 RESID 20 (S): -1.658 0.063 1.153 -0.494 0.216 -0.538 RESID 21 (A): 1.310 -0.249 0.465 1.724 0.661 0.365 RESID 22 (G): -2.843 ----- -1.704 -0.375 ----- -0.255 RESID 23 (N): 0.533 0.204 0.489 -1.189 -1.607 -0.450 RESID 24 (Y): 1.145 -0.099 1.216 1.034 0.070 0.848 RESID 25 (I): 2.573 0.124 0.960 0.716 -0.262 0.072 RESID 26 (I): 1.410 -0.112 0.133 0.141 0.546 0.517 RESID 27 (Y): -2.685 0.840 0.721 -0.720 0.588 0.341 RESID 28 (N): 2.623 -0.707 -1.766 2.805 1.148 0.203 RESID 29 (R): -5.668 -0.329 -3.954 1.228 0.244 -0.594 RESID 30 (V): -0.796 0.106 0.229 -1.673 -1.943 1.064 RESID 31 (L): 7.635 0.485 2.772 -2.867 4.299 1.351 RESID 32 (S): 5.023 0.357 ----- 0.864 -3.065 1.162 RESID 33 (P): ----- -0.565 -1.957 0.641 -2.919 ----- RESID 34 (R): -7.416 0.168 -0.193 -1.738 0.857 -0.728 RESID 35 (G): 2.652 ----- -0.650 1.961 ----- 0.546 RESID 36 (E): -2.116 -0.365 1.807 0.494 -3.304 0.035 RESID 37 (K): 3.016 -0.179 1.530 1.292 -1.056 0.220 RESID 38 (L): 6.226 -0.877 -1.007 -1.198 -4.226 1.696 RESID 39 (A): 3.532 -0.199 2.643 0.576 -1.194 -0.387 RESID 40 (L): 5.316 -0.277 0.625 0.896 1.519 1.140 RESID 41 (T): 5.858 -0.396 -1.313 1.795 0.484 0.656 RESID 42 (Y): 0.953 0.558 ----- -3.848 -0.019 0.410 RESID 43 (P): ----- 0.156 ----- 0.299 0.451 ----- RESID 44 (G): ----- ----- -1.697 1.090 ----- ----- RESID 45 (R): -2.901 -0.066 0.818 -0.286 1.581 -0.711 RESID 46 (Q): -0.974 0.007 0.376 1.534 0.769 0.399 RESID 47 (R): -6.181 -0.434 -0.769 1.552 -0.482 0.810 RESID 48 (T): 4.140 0.046 ----- 1.028 1.166 0.562 RESID 49 (P): ----- -0.215 -1.229 1.255 0.786 ----- RESID 50 (V): -0.004 -0.073 -1.906 0.092 0.154 -0.197 RESID 51 (T): -6.807 0.526 1.606 -1.851 1.228 -1.003 RESID 52 (V): -9.185 0.110 1.770 -1.097 0.324 -0.588 RESID 53 (S): -4.540 ----- ----- ----- -1.227 0.110 RESID 54 (P): ----- 0.072 1.642 0.086 -0.381 ----- RESID 55 (L): 5.977 -0.136 2.111 2.086 -0.766 0.198 RESID 56 (D): 1.424 0.030 0.940 -0.618 -1.179 1.136 RESID 57 (G): -0.087 ----- 0.280 1.181 ----- 0.019 RESID 58 (S): 0.352 -0.151 1.171 1.195 0.289 -0.026 RESID 59 (S): -1.279 -0.072 1.287 0.813 -0.411 0.105 RESID 60 (E): -1.115 0.110 -0.145 1.447 -1.895 0.892 RESID 61 (Q): 1.166 0.102 -2.616 -1.235 -2.731 -0.244 RESID 62 (A): -0.283 0.590 1.019 -0.808 0.369 -0.458 RESID 63 (W): 4.797 -0.564 -1.366 -0.187 -1.698 0.579 RESID 64 (I): 7.732 -0.600 2.910 1.500 -1.629 1.068 RESID 65 (L): 9.412 0.212 1.073 0.711 -2.323 0.285 RESID 66 (R): -1.097 -0.137 0.010 1.265 -0.831 -0.516 RESID 67 (S): 0.722 -0.716 0.935 -0.577 -0.984 -0.304 RESID 68 (Y): 4.475 -0.170 0.140 1.231 -2.155 0.451 RESID 69 (D): -0.581 -0.132 1.656 -0.791 -0.883 -0.744 RESID 70 (S): 5.877 -0.253 1.596 2.028 -1.497 0.353 RESID 71 (N): -1.463 -0.080 -0.254 0.287 -0.156 0.139 RESID 72 (S): -0.746 -0.137 0.486 -0.352 -0.277 -0.986 RESID 73 (N): -2.404 0.134 -0.507 0.150 -0.385 0.245 RESID 74 (T): -5.612 0.222 3.377 -1.603 1.888 0.303 RESID 75 (W): 1.332 -0.123 0.673 1.129 -0.819 -0.002 RESID 76 (T): -0.236 0.119 0.997 -0.053 -0.220 -0.017 RESID 77 (I): -1.585 -0.147 1.372 1.468 -0.510 0.205 RESID 78 (S): 1.209 0.359 ----- 0.025 -0.047 0.692 RESID 79 (P): ----- -0.086 0.683 0.748 -1.538 ----- RESID 80 (V): -0.230 -0.095 0.415 1.226 0.455 -1.098 RESID 81 (G): -1.817 ----- 0.254 -0.316 ----- 1.466 RESID 82 (S): -3.905 -0.331 ----- 0.048 -1.199 -0.274 RESID 83 (P): ----- 0.055 -0.425 0.825 0.986 ----- RESID 84 (N): 3.550 0.460 0.789 -1.417 0.685 0.043 RESID 85 (S): 0.735 -0.275 0.916 1.356 -2.578 0.366 RESID 86 (Q): 1.610 0.243 4.354 0.322 1.793 0.206 RESID 87 (I): -2.192 -0.005 -0.520 0.770 0.729 -0.100 RESID 88 (G): 3.316 ----- -1.522 -0.876 ----- 0.758 RESID 89 (W): 5.614 -0.712 0.255 -0.009 -2.661 1.642 RESID 90 (G): 7.818 ----- 1.297 0.345 ----- 0.635 RESID 91 (A): 3.636 1.411 1.203 0.782 0.746 1.614 RESID 92 (G): 3.485 ----- 0.226 1.131 ----- 0.646 RESID 93 (N): -1.106 -0.431 -0.714 1.052 -1.638 -0.161 RESID 94 (V): 0.243 0.615 ----- -1.394 -0.089 -0.660 RESID 95 (P): ----- -0.016 -0.013 -0.813 -1.174 ----- RESID 96 (V): -2.095 -0.460 -1.072 -0.001 1.634 -0.756 RESID 97 (V): 3.456 -0.279 -0.015 2.324 -2.245 1.125 RESID 98 (L): 4.131 -0.040 ----- 0.991 0.919 0.002 RESID 99 (P): ----- 0.207 ----- -0.444 -0.598 ----- RESID 100 (P): ----- -0.677 1.162 0.199 0.615 ----- RESID 101 (N): -4.969 -0.196 -3.001 0.279 -2.080 -1.866 RESID 102 (N): -5.256 -0.804 0.427 1.431 -1.368 -0.210 RESID 103 (Y): -0.281 0.364 0.779 -0.817 0.758 0.260 RESID 104 (V): 0.158 0.252 -1.751 -1.593 0.841 -0.283 RESID 105 (W): -1.208 -0.221 0.298 -1.198 -0.658 -0.169 RESID 106 (T): 2.314 -0.309 0.728 -0.444 -0.301 0.385 RESID 107 (L): -0.771 -0.430 -1.084 0.114 -1.759 -0.517 RESID 108 (T): -0.908 -0.239 0.882 0.566 -1.835 -0.482 RESID 109 (L): 3.181 -1.139 -0.154 2.307 -3.830 0.405 RESID 110 (T): 4.060 0.153 0.722 0.513 2.236 -0.779 RESID 111 (S): 1.501 -0.099 -0.545 1.116 0.020 0.470 RESID 112 (G): -0.711 ----- 0.102 -0.547 ----- 0.608 RESID 113 (G): -0.630 ----- 3.292 -2.525 ----- 0.171 RESID 114 (Y): 2.055 -0.210 -0.078 2.033 -1.301 1.306 RESID 115 (N): 7.932 -0.183 0.627 -1.697 -3.012 0.447 RESID 116 (I): 9.638 -0.268 0.157 1.836 -1.901 0.789 RESID 117 (Q): -2.408 1.065 3.288 -0.490 3.638 0.159 RESID 118 (D): -3.704 0.316 0.664 1.775 -0.777 0.893 RESID 119 (G): 7.797 ----- -0.442 -0.013 ----- 1.563 RESID 120 (K): -1.830 -0.049 -1.439 0.337 0.472 -1.225 RESID 121 (R): 0.843 -0.499 -1.929 0.596 -0.624 -0.351 RESID 122 (T): 3.015 0.351 0.907 -0.923 2.407 3.219 RESID 123 (V): 6.000 0.001 1.221 0.239 2.279 1.083 RESID 124 (S): -1.239 0.671 1.876 1.284 1.666 0.388 RESID 125 (W): 0.910 0.408 0.679 -1.162 0.465 0.071 RESID 126 (S): 4.933 -0.110 -1.388 1.589 -0.272 0.520 RESID 127 (L): -4.288 0.480 0.742 -1.167 -1.903 -1.377 RESID 128 (N): 4.206 -0.255 -0.088 1.487 -2.196 -0.855 RESID 129 (N): 0.963 0.089 0.640 0.650 0.956 1.811 RESID 130 (A): 4.426 -0.516 -3.044 -0.821 -1.206 2.186 RESID 131 (T): -0.786 -0.072 0.300 -1.199 0.538 -0.525 RESID 132 (A): -3.070 -0.275 0.103 1.262 -0.399 0.572 RESID 133 (G): 1.947 ----- -1.101 0.472 ----- -0.109 RESID 134 (E): 1.239 -0.320 0.857 0.643 0.287 -0.160 RESID 135 (E): -1.920 -0.190 -0.066 1.024 -3.105 -0.212 RESID 136 (V): -2.036 -0.317 -1.018 0.705 -0.673 -0.665 RESID 137 (S): -2.069 0.101 0.840 1.511 -1.185 -0.122 RESID 138 (I): 2.607 -0.802 0.775 0.908 -3.159 -0.179 RESID 139 (G): 2.779 ----- -0.251 1.462 ----- -0.145 RESID 140 (A): 7.312 0.071 0.618 0.250 -0.268 0.364 RESID 141 (D): 0.743 0.120 -0.113 -1.568 -0.784 0.095 RESID 142 (A): 0.193 -0.113 1.226 0.117 -0.276 -0.242 RESID 143 (T): 5.236 -0.738 -0.106 1.368 0.161 -0.500 RESID 144 (F): 0.345 -0.515 1.460 3.539 -0.239 0.964 RESID 145 (S): 0.778 0.421 1.402 2.586 -1.320 1.475 RESID 146 (G): 0.281 ----- 0.123 0.651 ----- -0.654 RESID 147 (R): 2.649 0.927 -1.448 -2.555 2.037 -0.046 RESID 148 (W): -3.096 -0.260 -0.465 -1.022 -1.264 -0.498 RESID 149 (V): 7.906 -0.299 -0.369 0.667 -2.981 0.784 RESID 150 (I): 1.839 -0.142 0.334 1.494 -2.418 -0.316 RESID 151 (E): 3.327 0.131 -0.256 0.102 -0.260 0.261 RESID 152 (K): 3.036 -0.146 0.453 1.547 0.432 0.193 DATA CS_STAT_INFO N RMS: 3.717 ppm Count: 134 Average Difference: -1.085 +/- 3.569 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 159 Average Difference: 0.029 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 133 Average Difference: -0.285 +/- 1.307 ppm DATA CS_STAT_INFO CA RMS: 1.238 ppm Count: 145 Average Difference: -0.299 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 131 Average Difference: 0.465 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.789 ppm Count: 134 Average Difference: -0.210 +/- 0.763 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 113.523 -3.608 RESID 2 (G): C 174.091 174.091 174.191 -0.100 RESID 2 (G): CA 45.028 45.028 45.756 -0.728 RESID 2 (G): H 8.434 8.434 8.612 -0.178 RESID 3 (H): N 117.650 117.650 118.679 -1.029 RESID 3 (H): CA 55.369 55.369 57.623 -2.254 RESID 3 (H): CB 28.871 28.871 29.894 -1.023 RESID 3 (H): H 8.324 8.324 8.482 -0.158 RESID 4 (H): N 119.132 119.132 114.535 4.597 RESID 4 (H): HA 4.644 4.644 4.697 -0.053 RESID 4 (H): CA 55.337 55.337 55.374 -0.037 RESID 4 (H): CB 29.115 29.115 31.256 -2.141 RESID 4 (H): H 8.502 8.502 7.589 0.913 RESID 6 (H): CB 29.308 29.308 31.913 -2.606 RESID 10 (H): C 174.264 174.264 174.565 -0.301 RESID 10 (H): CA 55.507 55.507 56.562 -1.055 RESID 10 (H): CB 29.374 29.374 31.532 -2.158 RESID 11 (S): N 118.350 118.350 114.377 3.973 RESID 11 (S): HA 4.407 4.407 4.635 -0.228 RESID 11 (S): C 174.835 174.835 174.217 0.618 RESID 11 (S): CA 58.711 58.711 58.364 0.347 RESID 11 (S): CB 63.792 63.792 65.491 -1.699 RESID 11 (S): H 8.453 8.453 8.711 -0.258 RESID 12 (G): N 111.081 111.081 108.378 2.703 RESID 12 (G): C 173.879 173.879 173.415 0.464 RESID 12 (G): CA 45.406 45.406 45.560 -0.154 RESID 12 (G): H 8.459 8.459 7.720 0.739 RESID 13 (D): N 120.072 120.072 119.272 0.800 RESID 13 (D): HA 4.652 4.652 4.550 0.102 RESID 13 (D): C 175.977 175.977 175.685 0.292 RESID 13 (D): CA 54.177 54.177 54.092 0.085 RESID 13 (D): CB 41.122 41.122 41.271 -0.149 RESID 13 (D): H 8.159 8.159 8.002 0.157 RESID 14 (S): N 116.998 116.998 114.893 2.105 RESID 14 (S): HA 4.747 4.747 4.828 -0.081 RESID 14 (S): CA 56.503 56.503 56.158 0.345 RESID 14 (S): CB 63.472 63.472 63.962 -0.490 RESID 14 (S): H 8.224 8.224 7.537 0.687 RESID 15 (P): HA 4.427 4.427 4.459 -0.032 RESID 15 (P): C 176.373 176.373 176.502 -0.129 RESID 15 (P): CA 63.239 63.239 63.349 -0.110 RESID 15 (P): CB 32.142 32.142 32.167 -0.025 RESID 16 (A): N 124.265 124.265 123.235 1.030 RESID 16 (A): HA 4.343 4.343 4.399 -0.056 RESID 16 (A): C 177.516 177.516 176.686 0.830 RESID 16 (A): CA 52.409 52.409 52.203 0.206 RESID 16 (A): CB 19.302 19.302 19.407 -0.105 RESID 16 (A): H 8.302 8.302 8.620 -0.318 RESID 17 (V): N 119.472 119.472 116.762 2.710 RESID 17 (V): HA 4.232 4.232 3.903 0.329 RESID 17 (V): C 176.267 176.267 176.631 -0.364 RESID 17 (V): CA 62.242 62.242 62.754 -0.512 RESID 17 (V): CB 32.976 32.976 32.149 0.827 RESID 17 (V): H 8.045 8.045 7.554 0.491 RESID 18 (T): N 117.998 117.998 117.092 0.906 RESID 18 (T): HA 4.454 4.454 4.485 -0.031 RESID 18 (T): C 174.187 174.187 174.637 -0.450 RESID 18 (T): CA 61.550 61.550 61.991 -0.441 RESID 18 (T): CB 70.159 70.159 69.367 0.792 RESID 18 (T): H 8.266 8.266 8.696 -0.430 RESID 19 (L): N 125.153 125.153 121.870 3.283 RESID 19 (L): HA 4.261 4.261 4.073 0.188 RESID 19 (L): C 175.616 175.616 176.691 -1.075 RESID 19 (L): CA 55.426 55.426 55.636 -0.210 RESID 19 (L): CB 43.375 43.375 41.878 1.497 RESID 19 (L): H 8.060 8.060 7.954 0.106 RESID 20 (S): N 114.457 114.457 116.026 -1.569 RESID 20 (S): HA 4.928 4.928 4.867 0.061 RESID 20 (S): C 174.117 174.117 173.043 1.074 RESID 20 (S): CA 56.526 56.526 57.044 -0.518 RESID 20 (S): CB 65.679 65.679 65.450 0.229 RESID 20 (S): H 7.266 7.266 8.162 -0.896 RESID 21 (A): N 125.397 125.397 124.305 1.092 RESID 21 (A): HA 4.684 4.684 4.931 -0.247 RESID 21 (A): C 177.941 177.941 177.546 0.395 RESID 21 (A): CA 53.763 53.763 52.142 1.621 RESID 21 (A): CB 19.209 19.209 18.658 0.551 RESID 21 (A): H 8.984 8.984 8.630 0.354 RESID 22 (G): N 109.452 109.452 112.135 -2.683 RESID 22 (G): C 170.335 170.335 172.020 -1.685 RESID 22 (G): CA 45.362 45.362 45.713 -0.351 RESID 22 (G): H 8.405 8.405 8.400 0.005 RESID 23 (N): N 119.618 119.618 119.009 0.609 RESID 23 (N): HA 5.847 5.847 5.692 0.155 RESID 23 (N): C 175.150 175.150 174.712 0.438 RESID 23 (N): CA 51.790 51.790 53.100 -1.310 RESID 23 (N): CB 38.741 38.741 40.375 -1.634 RESID 23 (N): H 8.086 8.086 8.542 -0.456 RESID 24 (Y): N 120.830 120.830 119.686 1.144 RESID 24 (Y): HA 5.226 5.226 5.360 -0.134 RESID 24 (Y): C 175.585 175.585 174.386 1.199 RESID 24 (Y): CA 58.125 58.125 57.074 1.051 RESID 24 (Y): CB 43.818 43.818 43.728 0.090 RESID 24 (Y): H 9.915 9.915 9.083 0.832 RESID 25 (I): N 116.462 116.462 113.773 2.689 RESID 25 (I): HA 5.042 5.042 4.980 0.062 RESID 25 (I): C 175.136 175.136 174.188 0.948 RESID 25 (I): CA 60.603 60.603 59.736 0.867 RESID 25 (I): CB 41.194 41.194 41.722 -0.528 RESID 25 (I): H 9.211 9.211 9.193 0.018 RESID 26 (I): N 124.301 124.301 122.436 1.865 RESID 26 (I): HA 4.964 4.964 5.149 -0.185 RESID 26 (I): C 174.761 174.761 174.762 -0.001 RESID 26 (I): CA 60.592 60.592 60.278 0.314 RESID 26 (I): CB 41.053 41.053 40.642 0.411 RESID 26 (I): H 9.545 9.545 9.010 0.535 RESID 27 (Y): N 121.435 121.435 124.126 -2.691 RESID 27 (Y): HA 6.177 6.177 5.545 0.632 RESID 27 (Y): C 173.904 173.904 173.709 0.195 RESID 27 (Y): CA 54.623 54.623 55.243 -0.620 RESID 27 (Y): CB 41.781 41.781 41.147 0.634 RESID 27 (Y): H 9.380 9.380 9.067 0.313 RESID 28 (N): N 122.035 122.035 119.346 2.689 RESID 28 (N): HA 3.764 3.764 4.360 -0.596 RESID 28 (N): C 174.302 174.302 175.942 -1.640 RESID 28 (N): CA 55.126 55.126 52.365 2.761 RESID 28 (N): CB 41.406 41.406 38.649 2.757 RESID 28 (N): H 8.473 8.473 8.535 -0.062 RESID 29 (R): N 121.102 121.102 119.917 1.185 RESID 29 (R): HA 3.844 3.844 4.268 -0.424 RESID 29 (R): C 173.572 173.572 175.803 -2.231 RESID 29 (R): CA 59.310 59.310 57.768 1.542 RESID 29 (R): CB 30.412 30.412 30.647 -0.235 RESID 29 (R): H 7.757 7.757 7.998 -0.241 RESID 30 (V): N 118.325 118.325 119.667 -1.342 RESID 30 (V): HA 3.929 3.929 4.143 -0.214 RESID 30 (V): C 176.163 176.163 175.191 0.972 RESID 30 (V): CA 62.580 62.580 61.130 1.450 RESID 30 (V): CB 30.309 30.309 33.375 -3.066 RESID 30 (V): H 8.960 8.960 7.794 1.166 RESID 31 (L): N 125.358 125.358 126.563 -1.205 RESID 31 (L): HA 4.467 4.467 4.317 0.150 RESID 31 (L): C 179.102 179.102 177.577 1.525 RESID 31 (L): CA 54.037 54.037 54.703 -0.666 RESID 31 (L): CB 45.624 45.624 41.718 3.906 RESID 31 (L): H 8.840 8.840 8.466 0.374 RESID 32 (S): N 116.871 116.871 116.722 0.149 RESID 32 (S): HA 5.351 5.351 4.521 0.830 RESID 32 (S): CA 57.278 57.278 57.421 -0.143 RESID 32 (S): CB 62.111 62.111 63.203 -1.092 RESID 32 (S): H 9.279 9.279 8.460 0.819 RESID 33 (P): HA 3.854 3.854 4.311 -0.457 RESID 33 (P): C 175.113 175.113 176.619 -1.506 RESID 33 (P): CA 65.280 65.280 64.638 0.642 RESID 33 (P): CB 28.497 28.497 31.408 -2.911 RESID 34 (R): N 110.154 110.154 115.562 -5.408 RESID 34 (R): HA 4.466 4.466 4.557 -0.091 RESID 34 (R): C 176.792 176.792 176.764 0.028 RESID 34 (R): CA 54.474 54.474 55.683 -1.209 RESID 34 (R): CB 30.594 30.594 30.788 -0.194 RESID 34 (R): H 7.229 7.229 7.629 -0.400 RESID 35 (G): N 110.075 110.075 109.194 0.881 RESID 35 (G): C 173.280 173.280 173.894 -0.614 RESID 35 (G): CA 46.991 46.991 44.798 2.193 RESID 35 (G): H 8.564 8.564 7.971 0.593 RESID 36 (E): N 116.756 116.756 119.003 -2.247 RESID 36 (E): HA 4.340 4.340 4.620 -0.280 RESID 36 (E): C 176.837 176.837 175.593 1.244 RESID 36 (E): CA 54.943 54.943 54.155 0.788 RESID 36 (E): CB 30.163 30.163 33.377 -3.213 RESID 36 (E): H 7.744 7.744 8.108 -0.364 RESID 37 (K): N 123.737 123.737 121.809 1.928 RESID 37 (K): HA 4.401 4.401 4.146 0.255 RESID 37 (K): C 176.061 176.061 175.952 0.109 RESID 37 (K): CA 56.873 56.873 57.398 -0.525 RESID 37 (K): CB 33.647 33.647 33.119 0.528 RESID 37 (K): H 8.646 8.646 8.625 0.021 RESID 38 (L): N 126.529 126.529 124.420 2.109 RESID 38 (L): HA 4.226 4.226 4.978 -0.752 RESID 38 (L): C 174.352 174.352 175.139 -0.787 RESID 38 (L): CA 53.322 53.322 53.864 -0.542 RESID 38 (L): CB 41.666 41.666 43.280 -1.614 RESID 38 (L): H 10.448 10.448 8.439 2.009 RESID 39 (A): N 126.895 126.895 125.909 0.986 RESID 39 (A): HA 5.227 5.227 5.422 -0.195 RESID 39 (A): C 178.749 178.749 175.824 2.925 RESID 39 (A): CA 50.226 50.226 49.548 0.678 RESID 39 (A): CB 21.509 21.509 22.633 -1.123 RESID 39 (A): H 8.758 8.758 9.280 -0.522 RESID 40 (L): N 126.597 126.597 123.235 3.362 RESID 40 (L): HA 4.337 4.337 4.569 -0.232 RESID 40 (L): C 178.329 178.329 176.350 1.979 RESID 40 (L): CA 56.886 56.886 55.899 0.987 RESID 40 (L): CB 43.309 43.309 42.339 0.970 RESID 40 (L): H 9.642 9.642 8.825 0.817 RESID 41 (T): N 126.452 126.452 125.274 1.178 RESID 41 (T): HA 4.914 4.914 5.257 -0.343 RESID 41 (T): C 172.464 172.464 173.420 -0.956 RESID 41 (T): CA 63.267 63.267 61.546 1.721 RESID 41 (T): CB 71.866 71.866 71.200 0.666 RESID 41 (T): H 9.790 9.790 9.210 0.580 RESID 42 (Y): N 130.518 130.518 128.728 1.790 RESID 42 (Y): HA 5.083 5.083 4.527 0.556 RESID 42 (Y): CA 53.910 53.910 57.994 -4.084 RESID 42 (Y): CB 39.107 39.107 39.491 -0.384 RESID 42 (Y): H 9.413 9.413 8.934 0.479 RESID 43 (P): HA 4.461 4.461 4.377 0.084 RESID 43 (P): CA 63.438 63.438 62.938 0.500 RESID 43 (P): CB 32.675 32.675 32.735 -0.060 RESID 44 (G): C 171.689 171.689 173.403 -1.714 RESID 44 (G): CA 45.669 45.669 44.564 1.105 RESID 45 (R): N 113.951 113.951 117.493 -3.542 RESID 45 (R): HA 4.557 4.557 4.692 -0.135 RESID 45 (R): C 175.167 175.167 174.350 0.817 RESID 45 (R): CA 54.144 54.144 54.160 -0.016 RESID 45 (R): CB 33.350 33.350 31.599 1.751 RESID 45 (R): H 6.426 6.426 7.294 -0.868 RESID 46 (Q): N 119.093 119.093 119.646 -0.553 RESID 46 (Q): HA 4.423 4.423 4.427 -0.004 RESID 46 (Q): C 177.310 177.310 176.947 0.363 RESID 46 (Q): CA 56.636 56.636 55.870 0.766 RESID 46 (Q): CB 30.478 30.478 29.348 1.130 RESID 46 (Q): H 8.684 8.684 8.338 0.346 RESID 47 (R): N 113.762 113.762 116.541 -2.779 RESID 47 (R): HA 3.511 3.511 3.929 -0.418 RESID 47 (R): C 174.095 174.095 175.462 -1.367 RESID 47 (R): CA 58.815 58.815 57.148 1.667 RESID 47 (R): CB 27.785 27.785 28.085 -0.300 RESID 47 (R): H 9.748 9.748 8.873 0.875 RESID 48 (T): N 114.684 114.684 110.262 4.422 RESID 48 (T): HA 4.906 4.906 4.845 0.061 RESID 48 (T): CA 60.152 60.152 58.565 1.587 RESID 48 (T): CB 72.019 72.019 70.134 1.885 RESID 48 (T): H 8.141 8.141 7.676 0.465 RESID 49 (P): HA 4.342 4.342 4.705 -0.363 RESID 49 (P): C 175.445 175.445 177.066 -1.621 RESID 49 (P): CA 64.097 64.097 62.272 1.825 RESID 49 (P): CB 32.827 32.827 32.160 0.667 RESID 50 (V): N 123.235 123.235 122.875 0.360 RESID 50 (V): HA 3.916 3.916 3.920 -0.004 RESID 50 (V): C 174.498 174.498 176.266 -1.768 RESID 50 (V): CA 64.022 64.022 63.931 0.091 RESID 50 (V): CB 32.277 32.277 31.915 0.362 RESID 50 (V): H 8.185 8.185 8.372 -0.187 RESID 51 (T): N 113.767 113.767 119.684 -5.917 RESID 51 (T): HA 5.340 5.340 5.087 0.253 RESID 51 (T): C 174.791 174.791 172.746 2.045 RESID 51 (T): CA 59.203 59.203 61.201 -1.998 RESID 51 (T): CB 72.699 72.699 72.047 0.652 RESID 51 (T): H 7.049 7.049 8.220 -1.171 RESID 52 (V): N 107.297 107.297 121.906 -14.609 RESID 52 (V): HA 5.502 5.502 5.068 0.434 RESID 52 (V): C 175.630 175.630 173.538 2.092 RESID 52 (V): CA 58.533 58.533 59.976 -1.443 RESID 52 (V): CB 34.843 34.843 35.440 -0.597 RESID 52 (V): H 8.051 8.051 8.235 -0.184 RESID 53 (S): N 114.419 114.419 123.074 -8.655 RESID 53 (S): CB 64.703 64.703 65.571 -0.868 RESID 53 (S): H 8.648 8.648 8.988 -0.340 RESID 54 (P): HA 4.757 4.757 4.623 0.134 RESID 54 (P): C 177.708 177.708 176.375 1.333 RESID 54 (P): CA 63.398 63.398 63.406 -0.008 RESID 54 (P): CB 31.916 31.916 32.113 -0.197 RESID 55 (L): N 128.615 128.615 125.236 3.379 RESID 55 (L): HA 4.486 4.486 4.209 0.277 RESID 55 (L): C 178.618 178.618 176.529 2.089 RESID 55 (L): CA 56.290 56.290 55.911 0.379 RESID 55 (L): CB 43.540 43.540 42.082 1.458 RESID 55 (L): H 8.680 8.680 8.079 0.601 RESID 56 (D): N 126.056 126.056 127.194 -1.138 RESID 56 (D): HA 4.725 4.725 4.801 -0.076 RESID 56 (D): C 177.449 177.449 176.785 0.664 RESID 56 (D): CA 53.278 53.278 53.874 -0.596 RESID 56 (D): CB 41.006 41.006 43.473 -2.467 RESID 56 (D): H 9.686 9.686 9.613 0.073 RESID 57 (G): N 109.161 109.161 108.835 0.326 RESID 57 (G): C 174.411 174.411 174.912 -0.501 RESID 57 (G): CA 46.036 46.036 45.343 0.693 RESID 57 (G): H 8.138 8.138 8.420 -0.282 RESID 58 (S): N 116.057 116.057 115.872 0.185 RESID 58 (S): HA 4.311 4.311 4.404 -0.093 RESID 58 (S): C 177.216 177.216 175.868 1.348 RESID 58 (S): CA 58.466 58.466 57.781 0.685 RESID 58 (S): CB 64.620 64.620 63.958 0.662 RESID 58 (S): H 8.162 8.162 7.780 0.382 RESID 59 (S): N 119.805 119.805 118.402 1.403 RESID 59 (S): HA 4.041 4.041 4.050 -0.009 RESID 59 (S): C 176.656 176.656 175.590 1.066 RESID 59 (S): CA 61.602 61.602 61.003 0.599 RESID 59 (S): CB 62.661 62.661 63.044 -0.383 RESID 59 (S): H 9.019 9.019 8.935 0.084 RESID 60 (E): N 118.614 118.614 119.285 -0.671 RESID 60 (E): HA 4.241 4.241 4.008 0.233 RESID 60 (E): C 177.218 177.218 177.417 -0.199 RESID 60 (E): CA 59.511 59.511 58.571 0.940 RESID 60 (E): CB 27.719 27.719 28.648 -0.928 RESID 60 (E): H 8.519 8.519 8.739 -0.220 RESID 61 (Q): N 118.739 118.739 116.997 1.742 RESID 61 (Q): HA 5.161 5.161 5.063 0.098 RESID 61 (Q): C 173.161 173.161 175.952 -2.791 RESID 61 (Q): CA 54.258 54.258 55.240 -0.982 RESID 61 (Q): CB 27.939 27.939 31.399 -3.460 RESID 61 (Q): H 7.666 7.666 8.025 -0.359 RESID 62 (A): N 122.479 122.479 123.128 -0.649 RESID 62 (A): HA 5.068 5.068 4.433 0.635 RESID 62 (A): C 176.567 176.567 175.493 1.074 RESID 62 (A): CA 51.141 51.141 52.072 -0.931 RESID 62 (A): CB 20.693 20.693 20.389 0.304 RESID 62 (A): H 7.228 7.228 7.586 -0.358 RESID 63 (W): N 124.886 124.886 120.683 4.203 RESID 63 (W): HA 4.960 4.960 5.597 -0.637 RESID 63 (W): C 174.271 174.271 175.706 -1.435 RESID 63 (W): CA 55.876 55.876 55.952 -0.076 RESID 63 (W): CB 32.019 32.019 33.665 -1.646 RESID 63 (W): H 9.568 9.568 9.054 0.514 RESID 64 (I): N 122.573 122.573 114.718 7.855 RESID 64 (I): HA 4.716 4.716 5.371 -0.655 RESID 64 (I): C 177.143 177.143 174.287 2.856 RESID 64 (I): CA 61.031 61.031 59.490 1.541 RESID 64 (I): CB 40.329 40.329 42.029 -1.700 RESID 64 (I): H 10.260 10.260 9.152 1.108 RESID 65 (L): N 132.354 132.354 122.689 9.665 RESID 65 (L): HA 5.500 5.500 5.292 0.208 RESID 65 (L): C 177.014 177.014 176.055 0.959 RESID 65 (L): CA 54.239 54.239 53.582 0.657 RESID 65 (L): CB 42.436 42.436 44.692 -2.256 RESID 65 (L): H 9.424 9.424 9.068 0.356 RESID 66 (R): N 120.491 120.491 121.577 -1.086 RESID 66 (R): HA 4.870 4.870 5.014 -0.144 RESID 66 (R): C 175.205 175.205 175.192 0.013 RESID 66 (R): CA 54.930 54.930 53.587 1.343 RESID 66 (R): CB 32.930 32.930 33.789 -0.859 RESID 66 (R): H 8.395 8.395 8.886 -0.491 RESID 67 (S): N 119.783 119.783 118.831 0.952 RESID 67 (S): HA 3.068 3.068 3.550 -0.482 RESID 67 (S): C 174.554 174.554 173.570 0.984 RESID 67 (S): CA 58.564 58.564 59.076 -0.512 RESID 67 (S): CB 62.516 62.516 63.396 -0.880 RESID 67 (S): H 8.571 8.571 8.838 -0.267 RESID 68 (Y): N 130.761 130.761 126.867 3.894 RESID 68 (Y): HA 4.442 4.442 4.601 -0.159 RESID 68 (Y): C 174.497 174.497 174.440 0.057 RESID 68 (Y): CA 59.703 59.703 58.449 1.254 RESID 68 (Y): CB 39.136 39.136 41.388 -2.252 RESID 68 (Y): H 8.524 8.524 8.075 0.449 RESID 69 (D): N 116.748 116.748 117.080 -0.332 RESID 69 (D): HA 4.585 4.585 4.792 -0.207 RESID 69 (D): C 176.343 176.343 175.007 1.336 RESID 69 (D): CA 52.870 52.870 53.949 -1.079 RESID 69 (D): CB 41.874 41.874 42.960 -1.086 RESID 69 (D): H 6.988 6.988 7.694 -0.706 RESID 70 (S): N 123.125 123.125 117.620 5.505 RESID 70 (S): HA 4.256 4.256 4.581 -0.325 RESID 70 (S): C 177.052 177.052 174.338 2.714 RESID 70 (S): CA 60.839 60.839 58.434 2.405 RESID 70 (S): CB 62.553 62.553 64.124 -1.571 RESID 70 (S): H 8.754 8.754 8.475 0.279 RESID 71 (N): N 119.889 119.889 118.459 1.430 RESID 71 (N): HA 4.536 4.536 4.812 -0.276 RESID 71 (N): C 176.267 176.267 176.414 -0.147 RESID 71 (N): CA 55.799 55.799 54.035 1.764 RESID 71 (N): CB 38.577 38.577 39.147 -0.570 RESID 71 (N): H 8.314 8.314 8.615 -0.301 RESID 72 (S): N 112.068 112.068 114.928 -2.860 RESID 72 (S): HA 4.540 4.540 4.563 -0.023 RESID 72 (S): C 173.732 173.732 173.966 -0.234 RESID 72 (S): CA 57.751 57.751 57.834 -0.083 RESID 72 (S): CB 63.985 63.985 63.663 0.322 RESID 72 (S): H 7.520 7.520 8.726 -1.206 RESID 73 (N): N 117.412 117.412 118.678 -1.266 RESID 73 (N): HA 4.476 4.476 4.392 0.084 RESID 73 (N): C 173.430 173.430 173.436 -0.006 RESID 73 (N): CA 54.537 54.537 54.230 0.307 RESID 73 (N): CB 37.089 37.089 36.971 0.118 RESID 73 (N): H 7.881 7.881 8.737 -0.856 RESID 74 (T): N 103.610 103.610 107.671 -4.061 RESID 74 (T): HA 5.507 5.507 5.282 0.225 RESID 74 (T): C 177.237 177.237 173.660 3.577 RESID 74 (T): CA 59.633 59.633 60.650 -1.017 RESID 74 (T): CB 72.103 72.103 70.605 1.498 RESID 74 (T): H 7.727 7.727 7.338 0.389 RESID 75 (W): N 124.666 124.666 122.340 2.326 RESID 75 (W): HA 5.170 5.170 5.316 -0.146 RESID 75 (W): C 176.062 176.062 175.437 0.625 RESID 75 (W): CA 57.663 57.663 56.580 1.083 RESID 75 (W): CB 33.213 33.213 33.771 -0.558 RESID 75 (W): H 9.409 9.409 9.334 0.075 RESID 76 (T): N 110.767 110.767 111.913 -1.146 RESID 76 (T): HA 5.092 5.092 4.944 0.148 RESID 76 (T): C 174.551 174.551 173.108 1.443 RESID 76 (T): CA 60.584 60.584 60.430 0.154 RESID 76 (T): CB 71.472 71.472 71.789 -0.317 RESID 76 (T): H 9.430 9.430 9.392 0.038 RESID 77 (I): N 121.419 121.419 123.080 -1.661 RESID 77 (I): HA 5.065 5.065 5.238 -0.173 RESID 77 (I): C 176.155 176.155 174.891 1.264 RESID 77 (I): CA 61.926 61.926 60.500 1.426 RESID 77 (I): CB 40.811 40.811 41.611 -0.800 RESID 77 (I): H 9.196 9.196 9.021 0.175 RESID 78 (S): N 121.963 121.963 120.901 1.062 RESID 78 (S): HA 5.584 5.584 5.218 0.366 RESID 78 (S): CA 55.733 55.733 55.715 0.018 RESID 78 (S): CB 65.891 65.891 65.894 -0.003 RESID 78 (S): H 9.133 9.133 8.479 0.654 RESID 79 (P): HA 3.814 3.814 4.050 -0.236 RESID 79 (P): C 178.105 178.105 177.287 0.818 RESID 79 (P): CA 62.746 62.746 62.103 0.643 RESID 79 (P): CB 30.216 30.216 31.701 -1.485 RESID 80 (V): N 121.939 121.939 123.840 -1.901 RESID 80 (V): HA 3.559 3.559 3.651 -0.092 RESID 80 (V): C 177.678 177.678 177.285 0.393 RESID 80 (V): CA 66.091 66.091 65.101 0.990 RESID 80 (V): CB 31.550 31.550 31.180 0.370 RESID 80 (V): H 7.345 7.345 8.385 -1.040 RESID 81 (G): N 104.563 104.563 107.310 -2.747 RESID 81 (G): C 174.942 174.942 174.410 0.532 RESID 81 (G): CA 45.103 45.103 45.812 -0.709 RESID 81 (G): H 8.945 8.945 7.654 1.291 RESID 82 (S): N 111.874 111.874 115.554 -3.680 RESID 82 (S): HA 4.619 4.619 4.754 -0.135 RESID 82 (S): CA 55.607 55.607 54.978 0.629 RESID 82 (S): CB 62.293 62.293 63.532 -1.239 RESID 82 (S): H 6.959 6.959 7.179 -0.220 RESID 83 (P): HA 4.329 4.329 4.361 -0.032 RESID 83 (P): C 176.569 176.569 176.769 -0.200 RESID 83 (P): CA 65.265 65.265 64.344 0.922 RESID 83 (P): CB 32.753 32.753 31.819 0.934 RESID 84 (N): N 116.421 116.421 113.611 2.810 RESID 84 (N): HA 4.982 4.982 4.562 0.420 RESID 84 (N): C 175.953 175.953 174.834 1.119 RESID 84 (N): CA 52.887 52.887 54.053 -1.166 RESID 84 (N): CB 38.821 38.821 37.962 0.859 RESID 84 (N): H 8.489 8.489 8.534 -0.045 RESID 85 (S): N 114.678 114.678 113.692 0.986 RESID 85 (S): HA 4.613 4.613 5.088 -0.475 RESID 85 (S): C 172.917 172.917 172.527 0.390 RESID 85 (S): CA 59.267 59.267 57.303 1.964 RESID 85 (S): CB 64.480 64.480 65.984 -1.504 RESID 85 (S): H 7.982 7.982 7.683 0.299 RESID 86 (Q): N 118.988 118.988 116.081 2.907 RESID 86 (Q): HA 5.451 5.451 5.226 0.225 RESID 86 (Q): C 179.177 179.177 174.982 4.195 RESID 86 (Q): CA 54.365 54.365 54.190 0.175 RESID 86 (Q): CB 34.650 34.650 32.794 1.857 RESID 86 (Q): H 9.414 9.414 9.135 0.279 RESID 87 (I): N 119.732 119.732 121.703 -1.971 RESID 87 (I): HA 4.634 4.634 4.658 -0.024 RESID 87 (I): C 176.507 176.507 177.016 -0.509 RESID 87 (I): CA 63.494 63.494 62.642 0.851 RESID 87 (I): CB 38.268 38.268 37.692 0.576 RESID 87 (I): H 8.863 8.863 8.967 -0.104 RESID 88 (G): N 118.300 118.300 114.896 3.404 RESID 88 (G): C 170.546 170.546 172.087 -1.541 RESID 88 (G): CA 43.391 43.391 44.397 -1.006 RESID 88 (G): H 9.739 9.739 9.061 0.678 RESID 89 (W): N 126.107 126.107 120.698 5.409 RESID 89 (W): HA 4.512 4.512 5.264 -0.752 RESID 89 (W): C 176.074 176.074 175.459 0.615 RESID 89 (W): CA 56.162 56.162 55.537 0.625 RESID 89 (W): CB 30.349 30.349 32.867 -2.518 RESID 89 (W): H 9.872 9.872 8.065 1.807 RESID 90 (G): N 115.792 115.792 108.421 7.371 RESID 90 (G): C 174.246 174.246 173.291 0.955 RESID 90 (G): CA 45.360 45.360 45.095 0.265 RESID 90 (G): H 8.953 8.953 8.386 0.567 RESID 91 (A): N 123.941 123.941 121.493 2.448 RESID 91 (A): HA 4.231 4.231 3.113 1.118 RESID 91 (A): C 178.553 178.553 177.689 0.864 RESID 91 (A): CA 53.493 53.493 52.653 0.840 RESID 91 (A): CB 18.327 18.327 17.319 1.008 RESID 91 (A): H 8.361 8.361 6.851 1.510 RESID 92 (G): N 109.115 109.115 105.798 3.317 RESID 92 (G): C 174.443 174.443 173.852 0.591 RESID 92 (G): CA 45.222 45.222 44.042 1.180 RESID 92 (G): H 8.814 8.814 8.225 0.589 RESID 93 (N): N 114.247 114.247 115.124 -0.877 RESID 93 (N): HA 4.417 4.417 4.849 -0.432 RESID 93 (N): C 172.621 172.621 173.276 -0.655 RESID 93 (N): CA 55.183 55.183 53.954 1.229 RESID 93 (N): CB 36.270 36.270 38.269 -1.998 RESID 93 (N): H 8.623 8.623 8.697 -0.074 RESID 94 (V): N 112.572 112.572 112.048 0.524 RESID 94 (V): HA 5.100 5.100 4.488 0.612 RESID 94 (V): CA 56.702 56.702 58.143 -1.441 RESID 94 (V): CB 34.101 34.101 34.657 -0.556 RESID 94 (V): H 6.953 6.953 7.607 -0.654 RESID 95 (P): HA 4.885 4.885 4.839 0.046 RESID 95 (P): C 176.117 176.117 176.358 -0.241 RESID 95 (P): CA 61.249 61.249 62.052 -0.803 RESID 95 (P): CB 30.763 30.763 32.052 -1.289 RESID 96 (V): N 113.170 113.170 113.629 -0.459 RESID 96 (V): HA 4.724 4.724 5.125 -0.401 RESID 96 (V): C 173.693 173.693 174.576 -0.883 RESID 96 (V): CA 58.947 58.947 58.670 0.276 RESID 96 (V): CB 37.392 37.392 35.915 1.477 RESID 96 (V): H 8.228 8.228 8.727 -0.499 RESID 97 (V): N 122.149 122.149 118.720 3.429 RESID 97 (V): HA 4.662 4.662 4.952 -0.290 RESID 97 (V): C 174.817 174.817 174.713 0.104 RESID 97 (V): CA 63.524 63.524 61.477 2.047 RESID 97 (V): CB 31.364 31.364 33.713 -2.349 RESID 97 (V): H 8.900 8.900 7.787 1.113 RESID 98 (L): N 129.879 129.879 125.406 4.473 RESID 98 (L): HA 5.052 5.052 5.180 -0.128 RESID 98 (L): CA 52.739 52.739 51.692 1.047 RESID 98 (L): CB 46.171 46.171 46.331 -0.160 RESID 98 (L): H 9.327 9.327 9.275 0.052 RESID 99 (P): HA 4.774 4.774 4.861 -0.087 RESID 99 (P): CA 61.511 61.511 61.248 0.263 RESID 99 (P): CB 30.469 30.469 30.934 -0.465 RESID 100 (P): HA 3.943 3.943 4.724 -0.781 RESID 100 (P): C 177.238 177.238 175.765 1.473 RESID 100 (P): CA 63.927 63.927 63.438 0.489 RESID 100 (P): CB 32.376 32.376 32.159 0.217 RESID 101 (N): N 118.409 118.409 122.764 -4.355 RESID 101 (N): HA 4.476 4.476 4.643 -0.167 RESID 101 (N): C 170.708 170.708 174.470 -3.762 RESID 101 (N): CA 53.024 53.024 54.101 -1.077 RESID 101 (N): CB 37.551 37.551 39.359 -1.808 RESID 101 (N): H 6.971 6.971 8.597 -1.626 RESID 102 (N): N 112.776 112.776 116.776 -4.000 RESID 102 (N): HA 3.787 3.787 4.734 -0.947 RESID 102 (N): C 173.806 173.806 173.471 0.335 RESID 102 (N): CA 54.087 54.087 53.051 1.036 RESID 102 (N): CB 37.185 37.185 40.017 -2.832 RESID 102 (N): H 7.970 7.970 7.890 0.080 RESID 103 (Y): N 119.975 119.975 120.483 -0.508 RESID 103 (Y): HA 4.543 4.543 4.248 0.295 RESID 103 (Y): C 175.661 175.661 175.421 0.240 RESID 103 (Y): CA 57.839 57.839 58.203 -0.364 RESID 103 (Y): CB 38.096 38.096 38.465 -0.369 RESID 103 (Y): H 7.765 7.765 7.340 0.425 RESID 104 (V): N 115.353 115.353 117.366 -2.013 RESID 104 (V): HA 5.177 5.177 4.459 0.718 RESID 104 (V): C 172.244 172.244 173.409 -1.165 RESID 104 (V): CA 57.607 57.607 59.367 -1.760 RESID 104 (V): CB 35.973 35.973 35.064 0.909 RESID 104 (V): H 7.325 7.325 7.564 -0.239 RESID 105 (W): N 118.723 118.723 119.913 -1.190 RESID 105 (W): HA 4.827 4.827 5.048 -0.221 RESID 105 (W): C 175.772 175.772 175.718 0.054 RESID 105 (W): CA 54.765 54.765 55.734 -0.969 RESID 105 (W): CB 32.498 32.498 33.322 -0.824 RESID 105 (W): H 8.835 8.835 8.795 0.040 RESID 106 (T): N 121.468 121.468 118.879 2.589 RESID 106 (T): HA 4.883 4.883 5.241 -0.358 RESID 106 (T): C 174.459 174.459 173.798 0.661 RESID 106 (T): CA 62.125 62.125 62.410 -0.284 RESID 106 (T): CB 69.467 69.467 69.882 -0.415 RESID 106 (T): H 9.571 9.571 9.111 0.460 RESID 107 (L): N 127.098 127.098 126.744 0.354 RESID 107 (L): HA 4.822 4.822 5.188 -0.366 RESID 107 (L): C 175.229 175.229 176.747 -1.518 RESID 107 (L): CA 53.582 53.582 52.978 0.604 RESID 107 (L): CB 41.399 41.399 43.429 -2.030 RESID 107 (L): H 7.619 7.619 8.080 -0.461 RESID 108 (T): N 119.647 119.647 119.739 -0.092 RESID 108 (T): HA 4.386 4.386 4.591 -0.205 RESID 108 (T): C 173.286 173.286 172.682 0.604 RESID 108 (T): CA 62.217 62.217 61.530 0.687 RESID 108 (T): CB 70.076 70.076 71.840 -1.764 RESID 108 (T): H 8.068 8.068 8.785 -0.717 RESID 109 (L): N 130.409 130.409 127.493 2.916 RESID 109 (L): HA 3.510 3.510 4.191 -0.681 RESID 109 (L): C 175.179 175.179 176.210 -1.031 RESID 109 (L): CA 55.277 55.277 53.697 1.580 RESID 109 (L): CB 40.598 40.598 43.635 -3.037 RESID 109 (L): H 8.900 8.900 8.584 0.316 RESID 110 (T): N 120.205 120.205 116.753 3.452 RESID 110 (T): HA 4.894 4.894 4.646 0.248 RESID 110 (T): C 176.376 176.376 176.117 0.259 RESID 110 (T): CA 60.103 60.103 59.904 0.199 RESID 110 (T): CB 72.953 72.953 70.774 2.179 RESID 110 (T): H 7.665 7.665 8.481 -0.816 RESID 111 (S): N 117.022 117.022 115.757 1.265 RESID 111 (S): HA 4.190 4.190 4.232 -0.042 RESID 111 (S): C 174.720 174.720 174.996 -0.276 RESID 111 (S): CA 60.745 60.745 60.525 0.220 RESID 111 (S): CB 62.659 62.659 62.901 -0.242 RESID 111 (S): H 9.133 9.133 8.798 0.335 RESID 112 (G): N 107.314 107.314 107.609 -0.295 RESID 112 (G): C 172.942 172.942 172.777 0.165 RESID 112 (G): CA 44.142 44.142 45.442 -1.300 RESID 112 (G): H 8.239 8.239 7.447 0.792 RESID 113 (G): N 105.588 105.588 107.254 -1.666 RESID 113 (G): C 175.795 175.795 171.507 4.288 RESID 113 (G): CA 42.724 42.724 45.782 -3.058 RESID 113 (G): H 7.433 7.433 7.259 0.174 RESID 114 (Y): N 121.585 121.585 117.415 4.170 RESID 114 (Y): HA 4.842 4.842 5.521 -0.679 RESID 114 (Y): C 175.587 175.587 174.408 1.179 RESID 114 (Y): CA 61.238 61.238 56.469 4.769 RESID 114 (Y): CB 38.793 38.793 43.454 -4.661 RESID 114 (Y): H 9.691 9.691 8.855 0.836 RESID 115 (N): N 123.303 123.303 116.809 6.494 RESID 115 (N): HA 5.075 5.075 5.287 -0.212 RESID 115 (N): C 174.239 174.239 173.309 0.930 RESID 115 (N): CA 51.065 51.065 52.526 -1.462 RESID 115 (N): CB 40.542 40.542 43.043 -2.501 RESID 115 (N): H 9.363 9.363 9.014 0.349 RESID 116 (I): N 130.562 130.562 120.721 9.841 RESID 116 (I): HA 4.236 4.236 4.584 -0.348 RESID 116 (I): C 173.936 173.936 173.888 0.048 RESID 116 (I): CA 62.066 62.066 60.204 1.862 RESID 116 (I): CB 37.326 37.326 39.361 -2.035 RESID 116 (I): H 9.468 9.468 8.819 0.649 RESID 117 (Q): N 121.811 121.811 124.000 -2.189 RESID 117 (Q): HA 5.870 5.870 4.730 1.140 RESID 117 (Q): C 177.747 177.747 174.548 3.199 RESID 117 (Q): CA 53.156 53.156 53.589 -0.433 RESID 117 (Q): CB 37.420 37.420 33.620 3.800 RESID 117 (Q): H 8.836 8.836 8.660 0.176 RESID 118 (D): N 116.489 116.489 120.462 -3.973 RESID 118 (D): HA 4.827 4.827 4.427 0.400 RESID 118 (D): C 178.434 178.434 177.438 0.996 RESID 118 (D): CA 54.701 54.701 54.556 0.145 RESID 118 (D): CB 39.993 39.993 41.186 -1.193 RESID 118 (D): H 9.492 9.492 8.433 1.059 RESID 119 (G): N 113.761 113.761 105.100 8.661 RESID 119 (G): C 174.130 174.130 174.568 -0.438 RESID 119 (G): CA 46.711 46.711 46.071 0.640 RESID 119 (G): H 10.193 10.193 8.634 1.559 RESID 120 (K): N 114.165 114.165 116.327 -2.162 RESID 120 (K): HA 4.346 4.346 4.502 -0.156 RESID 120 (K): C 175.032 175.032 175.885 -0.853 RESID 120 (K): CA 55.737 55.737 55.137 0.600 RESID 120 (K): CB 32.698 32.698 33.440 -0.742 RESID 120 (K): H 6.552 6.552 8.103 -1.551 RESID 121 (R): N 116.377 116.377 116.838 -0.461 RESID 121 (R): HA 3.562 3.562 4.126 -0.564 RESID 121 (R): C 175.048 175.048 177.059 -2.011 RESID 121 (R): CA 58.164 58.164 57.220 0.944 RESID 121 (R): CB 26.672 26.672 27.412 -0.740 RESID 121 (R): H 7.608 7.608 7.872 -0.264 RESID 122 (T): N 113.874 113.874 110.838 3.036 RESID 122 (T): HA 4.518 4.518 4.165 0.353 RESID 122 (T): C 175.283 175.283 174.705 0.578 RESID 122 (T): CA 62.744 62.744 63.956 -1.212 RESID 122 (T): CB 71.739 71.739 69.646 2.093 RESID 122 (T): H 11.293 11.293 8.165 3.128 RESID 123 (V): N 118.928 118.928 114.396 4.532 RESID 123 (V): HA 4.786 4.786 4.717 0.069 RESID 123 (V): C 174.592 174.592 173.274 1.318 RESID 123 (V): CA 60.369 60.369 59.807 0.562 RESID 123 (V): CB 37.229 37.229 34.857 2.372 RESID 123 (V): H 8.265 8.265 8.139 0.126 RESID 124 (S): N 112.714 112.714 113.691 -0.977 RESID 124 (S): HA 5.812 5.812 5.044 0.768 RESID 124 (S): C 175.334 175.334 173.442 1.892 RESID 124 (S): CA 57.979 57.979 56.726 1.253 RESID 124 (S): CB 67.321 67.321 65.616 1.705 RESID 124 (S): H 9.127 9.127 8.609 0.518 RESID 125 (W): N 125.209 125.209 125.219 -0.010 RESID 125 (W): HA 5.627 5.627 5.032 0.595 RESID 125 (W): C 178.008 178.008 177.267 0.741 RESID 125 (W): CA 55.392 55.392 56.970 -1.578 RESID 125 (W): CB 29.926 29.926 28.945 0.981 RESID 125 (W): H 8.887 8.887 8.696 0.191 RESID 126 (S): N 119.520 119.520 115.738 3.782 RESID 126 (S): HA 5.432 5.432 5.610 -0.178 RESID 126 (S): C 171.577 171.577 172.888 -1.311 RESID 126 (S): CA 58.607 58.607 56.941 1.666 RESID 126 (S): CB 66.261 66.261 66.801 -0.540 RESID 126 (S): H 9.869 9.869 9.349 0.520 RESID 127 (L): N 113.677 113.677 118.888 -5.211 RESID 127 (L): HA 5.130 5.130 4.674 0.456 RESID 127 (L): C 176.487 176.487 175.780 0.707 RESID 127 (L): CA 52.512 52.512 53.899 -1.387 RESID 127 (L): CB 43.580 43.580 45.467 -1.887 RESID 127 (L): H 6.534 6.534 8.046 -1.512 RESID 128 (N): N 121.694 121.694 119.940 1.754 RESID 128 (N): HA 4.660 4.660 4.496 0.164 RESID 128 (N): C 175.425 175.425 175.666 -0.241 RESID 128 (N): CA 55.952 55.952 55.126 0.826 RESID 128 (N): CB 39.232 39.232 39.026 0.206 RESID 128 (N): H 8.680 8.680 9.149 -0.469 RESID 129 (N): N 118.808 118.808 114.675 4.133 RESID 129 (N): HA 4.986 4.986 4.737 0.249 RESID 129 (N): C 175.767 175.767 174.644 1.123 RESID 129 (N): CA 54.061 54.061 53.093 0.968 RESID 129 (N): CB 41.171 41.171 38.728 2.443 RESID 129 (N): H 10.684 10.684 8.178 2.506 RESID 130 (A): N 127.747 127.747 121.246 6.501 RESID 130 (A): HA 3.556 3.556 3.914 -0.358 RESID 130 (A): C 172.520 172.520 175.844 -3.324 RESID 130 (A): CA 52.587 52.587 53.137 -0.550 RESID 130 (A): CB 16.178 16.178 17.093 -0.915 RESID 130 (A): H 10.346 10.346 8.238 2.108 RESID 131 (T): N 105.530 105.530 110.594 -5.064 RESID 131 (T): HA 4.446 4.446 4.650 -0.204 RESID 131 (T): C 173.606 173.606 173.673 -0.067 RESID 131 (T): CA 58.311 58.311 59.559 -1.248 RESID 131 (T): CB 71.614 71.614 71.664 -0.050 RESID 131 (T): H 7.048 7.048 8.065 -1.017 RESID 132 (A): N 121.772 121.772 122.317 -0.545 RESID 132 (A): HA 3.730 3.730 4.170 -0.440 RESID 132 (A): C 178.759 178.759 178.779 -0.020 RESID 132 (A): CA 54.238 54.238 53.120 1.118 RESID 132 (A): CB 18.371 18.371 18.663 -0.292 RESID 132 (A): H 8.932 8.932 8.382 0.550 RESID 133 (G): N 113.923 113.923 110.929 2.994 RESID 133 (G): C 173.425 173.425 174.418 -0.993 RESID 133 (G): CA 45.223 45.223 45.011 0.212 RESID 133 (G): H 8.961 8.961 8.864 0.097 RESID 134 (E): N 123.206 123.206 121.785 1.421 RESID 134 (E): HA 3.954 3.954 4.353 -0.399 RESID 134 (E): C 176.144 176.144 176.091 0.053 RESID 134 (E): CA 57.261 57.261 55.790 1.471 RESID 134 (E): CB 31.079 31.079 30.916 0.163 RESID 134 (E): H 7.582 7.582 7.613 -0.031 RESID 135 (E): N 121.970 121.970 123.319 -1.349 RESID 135 (E): HA 4.319 4.319 4.510 -0.191 RESID 135 (E): C 175.674 175.674 176.843 -1.169 RESID 135 (E): CA 55.936 55.936 56.495 -0.559 RESID 135 (E): CB 28.741 28.741 30.483 -1.742 RESID 135 (E): H 8.257 8.257 8.522 -0.265 RESID 136 (V): N 123.620 123.620 124.694 -1.074 RESID 136 (V): HA 3.692 3.692 3.771 -0.079 RESID 136 (V): C 173.701 173.701 175.629 -1.928 RESID 136 (V): CA 63.687 63.687 64.273 -0.586 RESID 136 (V): CB 31.940 31.940 32.053 -0.113 RESID 136 (V): H 7.217 7.217 8.242 -1.025 RESID 137 (S): N 118.884 118.884 118.363 0.521 RESID 137 (S): HA 4.893 4.893 5.036 -0.143 RESID 137 (S): C 173.718 173.718 172.965 0.753 RESID 137 (S): CA 57.808 57.808 56.169 1.639 RESID 137 (S): CB 64.943 64.943 66.004 -1.060 RESID 137 (S): H 8.474 8.474 8.448 0.026 RESID 138 (I): N 124.104 124.104 121.375 2.729 RESID 138 (I): HA 4.133 4.133 5.010 -0.877 RESID 138 (I): C 176.077 176.077 175.056 1.021 RESID 138 (I): CA 61.039 61.039 60.145 0.894 RESID 138 (I): CB 38.718 38.718 41.641 -2.922 RESID 138 (I): H 7.932 7.932 8.379 -0.447 RESID 139 (G): N 115.613 115.613 112.776 2.837 RESID 139 (G): C 171.871 171.871 172.196 -0.325 RESID 139 (G): CA 47.216 47.216 45.357 1.859 RESID 139 (G): H 8.505 8.505 8.763 -0.258 RESID 140 (A): N 128.898 128.898 121.420 7.478 RESID 140 (A): HA 4.372 4.372 4.307 0.065 RESID 140 (A): C 177.939 177.939 177.314 0.625 RESID 140 (A): CA 52.665 52.665 52.435 0.230 RESID 140 (A): CB 19.190 19.190 19.456 -0.266 RESID 140 (A): H 8.520 8.520 8.154 0.366 RESID 141 (D): N 120.771 120.771 120.722 0.049 RESID 141 (D): HA 4.580 4.580 4.474 0.106 RESID 141 (D): C 175.295 175.295 175.267 0.028 RESID 141 (D): CA 53.658 53.658 55.028 -1.370 RESID 141 (D): CB 40.514 40.514 41.331 -0.817 RESID 141 (D): H 8.516 8.516 8.465 0.051 RESID 142 (A): N 125.510 125.510 127.291 -1.781 RESID 142 (A): HA 4.488 4.488 4.601 -0.113 RESID 142 (A): C 177.697 177.697 176.735 0.962 RESID 142 (A): CA 51.905 51.905 51.417 0.488 RESID 142 (A): CB 21.518 21.518 21.368 0.150 RESID 142 (A): H 7.859 7.859 8.436 -0.577 RESID 143 (T): N 118.345 118.345 114.567 3.778 RESID 143 (T): HA 3.700 3.700 4.337 -0.637 RESID 143 (T): C 175.422 175.422 175.023 0.399 RESID 143 (T): CA 64.609 64.609 63.583 1.026 RESID 143 (T): CB 69.243 69.243 69.130 0.113 RESID 143 (T): H 8.256 8.256 8.581 -0.325 RESID 144 (F): N 118.570 118.570 116.216 2.354 RESID 144 (F): HA 4.318 4.318 4.919 -0.601 RESID 144 (F): C 176.217 176.217 174.517 1.700 RESID 144 (F): CA 61.381 61.381 57.445 3.936 RESID 144 (F): CB 39.462 39.462 39.818 -0.356 RESID 144 (F): H 8.717 8.717 7.747 0.970 RESID 145 (S): N 113.661 113.661 112.983 0.678 RESID 145 (S): HA 4.850 4.850 4.321 0.529 RESID 145 (S): C 176.622 176.622 173.493 3.129 RESID 145 (S): CA 59.453 59.453 57.305 2.148 RESID 145 (S): CB 62.390 62.390 64.355 -1.965 RESID 145 (S): H 8.676 8.676 7.380 1.296 RESID 146 (G): N 109.232 109.232 108.430 0.802 RESID 146 (G): C 174.279 174.279 172.432 1.847 RESID 146 (G): CA 44.879 44.879 45.183 -0.304 RESID 146 (G): H 7.458 7.458 7.886 -0.428 RESID 147 (R): N 123.018 123.018 118.313 4.705 RESID 147 (R): HA 5.432 5.432 4.745 0.687 RESID 147 (R): C 173.815 173.815 174.304 -0.489 RESID 147 (R): CA 52.273 52.273 54.316 -2.043 RESID 147 (R): CB 32.740 32.740 33.234 -0.494 RESID 147 (R): H 7.569 7.569 7.355 0.214 RESID 148 (W): N 118.416 118.416 121.548 -3.132 RESID 148 (W): HA 4.831 4.831 5.159 -0.328 RESID 148 (W): C 174.346 174.346 174.658 -0.312 RESID 148 (W): CA 55.649 55.649 56.692 -1.043 RESID 148 (W): CB 31.991 31.991 33.191 -1.200 RESID 148 (W): H 8.710 8.710 9.079 -0.369 RESID 149 (V): N 125.860 125.860 118.129 7.731 RESID 149 (V): HA 4.119 4.119 4.479 -0.360 RESID 149 (V): C 173.558 173.558 173.923 -0.365 RESID 149 (V): CA 61.708 61.708 61.065 0.643 RESID 149 (V): CB 32.459 32.459 35.653 -3.193 RESID 149 (V): H 9.694 9.694 9.003 0.691 RESID 150 (I): N 125.094 125.094 123.668 1.426 RESID 150 (I): HA 4.834 4.834 5.052 -0.218 RESID 150 (I): C 175.551 175.551 175.315 0.236 RESID 150 (I): CA 60.985 60.985 59.479 1.506 RESID 150 (I): CB 38.754 38.754 41.507 -2.753 RESID 150 (I): H 7.745 7.745 8.358 -0.613 RESID 151 (E): N 126.812 126.812 124.509 2.303 RESID 151 (E): HA 4.865 4.865 4.869 -0.004 RESID 151 (E): C 174.295 174.295 174.332 -0.037 RESID 151 (E): CA 54.687 54.687 54.638 0.049 RESID 151 (E): CB 33.871 33.871 34.297 -0.426 RESID 151 (E): H 8.929 8.929 8.983 -0.054 RESID 152 (K): N 126.748 126.748 123.837 2.911 RESID 152 (K): HA 3.836 3.836 4.114 -0.278 RESID 152 (K): C 176.297 176.297 175.776 0.521 RESID 152 (K): CA 57.492 57.492 55.723 1.769 RESID 152 (K): CB 33.304 33.304 33.000 0.304 RESID 152 (K): H 8.661 8.661 8.492 0.169 N HA C CA CB H RESID 3 (H): -1.029 ----- ----- -2.254 -1.023 -0.158 RESID 4 (H): 4.597 -0.053 ----- -0.037 -2.141 0.913 RESID 6 (H): ----- ----- ----- ----- -2.606 ----- RESID 10 (H): ----- ----- -0.301 -1.055 -2.158 ----- RESID 11 (S): 3.973 -0.228 0.618 0.347 -1.699 -0.258 RESID 12 (G): 2.703 ----- 0.464 -0.154 ----- 0.739 RESID 13 (D): 0.800 0.102 0.292 0.085 -0.149 0.157 RESID 14 (S): 2.105 -0.081 ----- 0.345 -0.490 0.687 RESID 15 (P): ----- -0.032 -0.129 -0.110 -0.025 ----- RESID 16 (A): 1.030 -0.056 0.830 0.206 -0.105 -0.318 RESID 17 (V): 2.710 0.329 -0.364 -0.512 0.827 0.491 RESID 18 (T): 0.906 -0.031 -0.450 -0.441 0.792 -0.430 RESID 19 (L): 3.283 0.188 -1.075 -0.210 1.497 0.106 RESID 20 (S): -1.569 0.061 1.074 -0.518 0.229 -0.896 RESID 21 (A): 1.092 -0.247 0.395 1.621 0.551 0.354 RESID 22 (G): -2.683 ----- -1.685 -0.351 ----- 0.005 RESID 23 (N): 0.609 0.155 0.438 -1.310 -1.634 -0.456 RESID 24 (Y): 1.144 -0.134 1.199 1.051 0.090 0.832 RESID 25 (I): 2.689 0.062 0.948 0.867 -0.528 0.018 RESID 26 (I): 1.865 -0.185 -0.001 0.314 0.411 0.535 RESID 27 (Y): -2.691 0.632 0.195 -0.620 0.634 0.313 RESID 28 (N): 2.689 -0.596 -1.640 2.761 2.757 -0.062 RESID 29 (R): 1.185 -0.424 -2.231 1.542 -0.235 -0.241 RESID 30 (V): -1.342 -0.214 0.972 1.450 -3.066 1.166 RESID 31 (L): -1.205 0.150 1.525 -0.666 3.906 0.374 RESID 32 (S): 0.149 0.830 ----- -0.143 -1.092 0.819 RESID 33 (P): ----- -0.457 -1.506 0.642 -2.911 ----- RESID 34 (R): -5.408 -0.091 0.028 -1.209 -0.194 -0.400 RESID 35 (G): 0.881 ----- -0.614 2.193 ----- 0.593 RESID 36 (E): -2.247 -0.280 1.244 0.788 -3.213 -0.364 RESID 37 (K): 1.928 0.255 0.109 -0.525 0.528 0.021 RESID 38 (L): 2.109 -0.752 -0.787 -0.542 -1.614 2.009 RESID 39 (A): 0.986 -0.195 2.925 0.678 -1.123 -0.522 RESID 40 (L): 3.362 -0.232 1.979 0.987 0.970 0.817 RESID 41 (T): 1.178 -0.343 -0.956 1.721 0.666 0.580 RESID 42 (Y): 1.790 0.556 ----- -4.084 -0.384 0.479 RESID 43 (P): ----- 0.084 ----- 0.500 -0.060 ----- RESID 44 (G): ----- ----- -1.714 1.105 ----- ----- RESID 45 (R): -3.542 -0.135 0.817 -0.016 1.751 -0.868 RESID 46 (Q): -0.553 -0.004 0.363 0.766 1.130 0.346 RESID 47 (R): -2.779 -0.418 -1.367 1.667 -0.300 0.875 RESID 48 (T): 4.422 0.061 ----- 1.587 1.885 0.465 RESID 49 (P): ----- -0.363 -1.621 1.825 0.667 ----- RESID 50 (V): 0.360 -0.004 -1.768 0.091 0.362 -0.187 RESID 51 (T): -5.917 0.253 2.045 -1.998 0.652 -1.171 RESID 52 (V): -14.609 0.434 2.092 -1.443 -0.597 -0.184 RESID 53 (S): -8.655 ----- ----- ----- -0.868 -0.340 RESID 54 (P): ----- 0.134 1.333 -0.008 -0.197 ----- RESID 55 (L): 3.379 0.277 2.089 0.379 1.458 0.601 RESID 56 (D): -1.138 -0.076 0.664 -0.596 -2.467 0.073 RESID 57 (G): 0.326 ----- -0.501 0.693 ----- -0.282 RESID 58 (S): 0.185 -0.093 1.348 0.685 0.662 0.382 RESID 59 (S): 1.403 -0.009 1.066 0.599 -0.383 0.084 RESID 60 (E): -0.671 0.233 -0.199 0.940 -0.928 -0.220 RESID 61 (Q): 1.742 0.098 -2.791 -0.982 -3.460 -0.359 RESID 62 (A): -0.649 0.635 1.074 -0.931 0.304 -0.358 RESID 63 (W): 4.203 -0.637 -1.435 -0.076 -1.646 0.514 RESID 64 (I): 7.855 -0.655 2.856 1.541 -1.700 1.108 RESID 65 (L): 9.665 0.208 0.959 0.657 -2.256 0.356 RESID 66 (R): -1.086 -0.144 0.013 1.343 -0.859 -0.491 RESID 67 (S): 0.952 -0.482 0.984 -0.512 -0.880 -0.267 RESID 68 (Y): 3.894 -0.159 0.057 1.254 -2.252 0.449 RESID 69 (D): -0.332 -0.207 1.336 -1.079 -1.086 -0.706 RESID 70 (S): 5.505 -0.325 2.714 2.405 -1.571 0.279 RESID 71 (N): 1.430 -0.276 -0.147 1.764 -0.570 -0.301 RESID 72 (S): -2.860 -0.023 -0.234 -0.083 0.322 -1.206 RESID 73 (N): -1.266 0.084 -0.006 0.307 0.118 -0.856 RESID 74 (T): -4.061 0.225 3.577 -1.017 1.498 0.389 RESID 75 (W): 2.326 -0.146 0.625 1.083 -0.558 0.075 RESID 76 (T): -1.146 0.148 1.443 0.154 -0.317 0.038 RESID 77 (I): -1.661 -0.173 1.264 1.426 -0.800 0.175 RESID 78 (S): 1.062 0.366 ----- 0.018 -0.003 0.654 RESID 79 (P): ----- -0.236 0.818 0.643 -1.485 ----- RESID 80 (V): -1.901 -0.092 0.393 0.990 0.370 -1.040 RESID 81 (G): -2.747 ----- 0.532 -0.709 ----- 1.291 RESID 82 (S): -3.680 -0.135 ----- 0.629 -1.239 -0.220 RESID 83 (P): ----- -0.032 -0.200 0.922 0.934 ----- RESID 84 (N): 2.810 0.420 1.119 -1.166 0.859 -0.045 RESID 85 (S): 0.986 -0.475 0.390 1.964 -1.504 0.299 RESID 86 (Q): 2.907 0.225 4.195 0.175 1.857 0.279 RESID 87 (I): -1.971 -0.024 -0.509 0.851 0.576 -0.104 RESID 88 (G): 3.404 ----- -1.541 -1.006 ----- 0.678 RESID 89 (W): 5.409 -0.752 0.615 0.625 -2.518 1.807 RESID 90 (G): 7.371 ----- 0.955 0.265 ----- 0.567 RESID 91 (A): 2.448 1.118 0.864 0.840 1.008 1.510 RESID 92 (G): 3.317 ----- 0.591 1.180 ----- 0.589 RESID 93 (N): -0.877 -0.432 -0.655 1.229 -1.998 -0.074 RESID 94 (V): 0.524 0.612 ----- -1.441 -0.556 -0.654 RESID 95 (P): ----- 0.046 -0.241 -0.803 -1.289 ----- RESID 96 (V): -0.459 -0.401 -0.883 0.276 1.477 -0.499 RESID 97 (V): 3.429 -0.290 0.104 2.047 -2.349 1.113 RESID 98 (L): 4.473 -0.128 ----- 1.047 -0.160 0.052 RESID 99 (P): ----- -0.087 ----- 0.263 -0.465 ----- RESID 100 (P): ----- -0.781 1.473 0.489 0.217 ----- RESID 101 (N): -4.355 -0.167 -3.762 -1.077 -1.808 -1.626 RESID 102 (N): -4.000 -0.947 0.335 1.036 -2.832 0.080 RESID 103 (Y): -0.508 0.295 0.240 -0.364 -0.369 0.425 RESID 104 (V): -2.013 0.718 -1.165 -1.760 0.909 -0.239 RESID 105 (W): -1.190 -0.221 0.054 -0.969 -0.824 0.040 RESID 106 (T): 2.589 -0.358 0.661 -0.284 -0.415 0.460 RESID 107 (L): 0.354 -0.366 -1.518 0.604 -2.030 -0.461 RESID 108 (T): -0.092 -0.205 0.604 0.687 -1.764 -0.717 RESID 109 (L): 2.916 -0.681 -1.031 1.580 -3.037 0.316 RESID 110 (T): 3.452 0.248 0.259 0.199 2.179 -0.816 RESID 111 (S): 1.265 -0.042 -0.276 0.220 -0.242 0.335 RESID 112 (G): -0.295 ----- 0.165 -1.300 ----- 0.792 RESID 113 (G): -1.666 ----- 4.288 -3.058 ----- 0.174 RESID 114 (Y): 4.170 -0.679 1.179 4.769 -4.661 0.836 RESID 115 (N): 6.494 -0.212 0.930 -1.462 -2.501 0.349 RESID 116 (I): 9.841 -0.348 0.048 1.862 -2.035 0.649 RESID 117 (Q): -2.189 1.140 3.199 -0.433 3.800 0.176 RESID 118 (D): -3.973 0.400 0.996 0.145 -1.193 1.059 RESID 119 (G): 8.661 ----- -0.438 0.640 ----- 1.559 RESID 120 (K): -2.162 -0.156 -0.853 0.600 -0.742 -1.551 RESID 121 (R): -0.461 -0.564 -2.011 0.944 -0.740 -0.264 RESID 122 (T): 3.036 0.353 0.578 -1.212 2.093 3.128 RESID 123 (V): 4.532 0.069 1.318 0.562 2.372 0.126 RESID 124 (S): -0.977 0.768 1.892 1.253 1.705 0.518 RESID 125 (W): -0.010 0.595 0.741 -1.578 0.981 0.191 RESID 126 (S): 3.782 -0.178 -1.311 1.666 -0.540 0.520 RESID 127 (L): -5.211 0.456 0.707 -1.387 -1.887 -1.512 RESID 128 (N): 1.754 0.164 -0.241 0.826 0.206 -0.469 RESID 129 (N): 4.133 0.249 1.123 0.968 2.443 2.506 RESID 130 (A): 6.501 -0.358 -3.324 -0.550 -0.915 2.108 RESID 131 (T): -5.064 -0.204 -0.067 -1.248 -0.050 -1.017 RESID 132 (A): -0.545 -0.440 -0.020 1.118 -0.292 0.550 RESID 133 (G): 2.994 ----- -0.993 0.212 ----- 0.097 RESID 134 (E): 1.421 -0.399 0.053 1.471 0.163 -0.031 RESID 135 (E): -1.349 -0.191 -1.169 -0.559 -1.742 -0.265 RESID 136 (V): -1.074 -0.079 -1.928 -0.586 -0.113 -1.025 RESID 137 (S): 0.521 -0.143 0.753 1.639 -1.060 0.026 RESID 138 (I): 2.729 -0.877 1.021 0.894 -2.922 -0.447 RESID 139 (G): 2.837 ----- -0.325 1.859 ----- -0.258 RESID 140 (A): 7.478 0.065 0.625 0.230 -0.266 0.366 RESID 141 (D): 0.049 0.106 0.028 -1.370 -0.817 0.051 RESID 142 (A): -1.781 -0.113 0.962 0.488 0.150 -0.577 RESID 143 (T): 3.778 -0.637 0.399 1.026 0.113 -0.325 RESID 144 (F): 2.354 -0.601 1.700 3.936 -0.356 0.970 RESID 145 (S): 0.678 0.529 3.129 2.148 -1.965 1.296 RESID 146 (G): 0.802 ----- 1.847 -0.304 ----- -0.428 RESID 147 (R): 4.705 0.687 -0.489 -2.043 -0.494 0.214 RESID 148 (W): -3.132 -0.328 -0.312 -1.043 -1.200 -0.369 RESID 149 (V): 7.731 -0.360 -0.365 0.643 -3.193 0.691 RESID 150 (I): 1.426 -0.218 0.236 1.506 -2.753 -0.613 RESID 151 (E): 2.303 -0.004 -0.037 0.049 -0.426 -0.054 RESID 152 (K): 2.911 -0.278 0.521 1.769 0.304 0.169 DATA CS_STAT_INFO N RMS: 3.589 ppm Count: 134 Average Difference: -0.846 +/- 3.501 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 159 Average Difference: 0.030 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.366 ppm Count: 133 Average Difference: -0.281 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 145 Average Difference: -0.279 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 131 Average Difference: 0.462 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 134 Average Difference: -0.150 +/- 0.751 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 112.265 -2.350 RESID 2 (G): C 174.091 174.091 173.557 0.534 RESID 2 (G): CA 45.028 45.028 45.781 -0.753 RESID 2 (G): H 8.434 8.434 8.831 -0.397 RESID 3 (H): N 117.650 117.650 117.986 -0.336 RESID 3 (H): CA 55.369 55.369 54.809 0.560 RESID 3 (H): CB 28.871 28.871 31.241 -2.370 RESID 3 (H): H 8.324 8.324 7.646 0.678 RESID 4 (H): N 119.132 119.132 117.267 1.865 RESID 4 (H): HA 4.644 4.644 4.834 -0.190 RESID 4 (H): CA 55.337 55.337 55.742 -0.405 RESID 4 (H): CB 29.115 29.115 31.686 -2.571 RESID 4 (H): H 8.502 8.502 8.624 -0.122 RESID 6 (H): CB 29.308 29.308 32.332 -3.024 RESID 10 (H): C 174.264 174.264 172.875 1.389 RESID 10 (H): CA 55.507 55.507 55.597 -0.090 RESID 10 (H): CB 29.374 29.374 31.868 -2.494 RESID 11 (S): N 118.350 118.350 114.151 4.199 RESID 11 (S): HA 4.407 4.407 4.600 -0.193 RESID 11 (S): C 174.835 174.835 173.721 1.114 RESID 11 (S): CA 58.711 58.711 57.694 1.017 RESID 11 (S): CB 63.792 63.792 64.944 -1.152 RESID 11 (S): H 8.453 8.453 7.517 0.936 RESID 12 (G): N 111.081 111.081 109.336 1.745 RESID 12 (G): C 173.879 173.879 174.076 -0.197 RESID 12 (G): CA 45.406 45.406 45.969 -0.563 RESID 12 (G): H 8.459 8.459 8.296 0.163 RESID 13 (D): N 120.072 120.072 119.939 0.133 RESID 13 (D): HA 4.652 4.652 4.768 -0.116 RESID 13 (D): C 175.977 175.977 175.439 0.538 RESID 13 (D): CA 54.177 54.177 53.524 0.653 RESID 13 (D): CB 41.122 41.122 42.843 -1.721 RESID 13 (D): H 8.159 8.159 8.139 0.020 RESID 14 (S): N 116.998 116.998 114.248 2.750 RESID 14 (S): HA 4.747 4.747 4.846 -0.099 RESID 14 (S): CA 56.503 56.503 55.396 1.107 RESID 14 (S): CB 63.472 63.472 64.506 -1.034 RESID 14 (S): H 8.224 8.224 7.518 0.706 RESID 15 (P): HA 4.427 4.427 4.467 -0.040 RESID 15 (P): C 176.373 176.373 176.329 0.044 RESID 15 (P): CA 63.239 63.239 63.383 -0.144 RESID 15 (P): CB 32.142 32.142 32.287 -0.145 RESID 16 (A): N 124.265 124.265 122.936 1.329 RESID 16 (A): HA 4.343 4.343 4.841 -0.498 RESID 16 (A): C 177.516 177.516 175.951 1.565 RESID 16 (A): CA 52.409 52.409 52.772 -0.362 RESID 16 (A): CB 19.302 19.302 19.691 -0.389 RESID 16 (A): H 8.302 8.302 8.751 -0.449 RESID 17 (V): N 119.472 119.472 115.464 4.008 RESID 17 (V): HA 4.232 4.232 4.761 -0.529 RESID 17 (V): C 176.267 176.267 174.086 2.181 RESID 17 (V): CA 62.242 62.242 60.788 1.454 RESID 17 (V): CB 32.976 32.976 34.047 -1.071 RESID 17 (V): H 8.045 8.045 7.701 0.344 RESID 18 (T): N 117.998 117.998 114.515 3.483 RESID 18 (T): HA 4.454 4.454 4.763 -0.309 RESID 18 (T): C 174.187 174.187 173.430 0.757 RESID 18 (T): CA 61.550 61.550 61.084 0.466 RESID 18 (T): CB 70.159 70.159 70.062 0.097 RESID 18 (T): H 8.266 8.266 8.338 -0.072 RESID 19 (L): N 125.153 125.153 122.308 2.845 RESID 19 (L): HA 4.261 4.261 4.586 -0.325 RESID 19 (L): C 175.616 175.616 175.695 -0.079 RESID 19 (L): CA 55.426 55.426 54.044 1.382 RESID 19 (L): CB 43.375 43.375 44.527 -1.152 RESID 19 (L): H 8.060 8.060 8.531 -0.471 RESID 20 (S): N 114.457 114.457 117.373 -2.916 RESID 20 (S): HA 4.928 4.928 4.945 -0.017 RESID 20 (S): C 174.117 174.117 173.741 0.376 RESID 20 (S): CA 56.526 56.526 57.180 -0.654 RESID 20 (S): CB 65.679 65.679 65.107 0.572 RESID 20 (S): H 7.266 7.266 8.344 -1.078 RESID 21 (A): N 125.397 125.397 124.190 1.207 RESID 21 (A): HA 4.684 4.684 4.889 -0.205 RESID 21 (A): C 177.941 177.941 177.490 0.451 RESID 21 (A): CA 53.763 53.763 52.471 1.292 RESID 21 (A): CB 19.209 19.209 18.741 0.468 RESID 21 (A): H 8.984 8.984 8.523 0.461 RESID 22 (G): N 109.452 109.452 111.994 -2.542 RESID 22 (G): C 170.335 170.335 171.732 -1.397 RESID 22 (G): CA 45.362 45.362 44.828 0.534 RESID 22 (G): H 8.405 8.405 8.729 -0.324 RESID 23 (N): N 119.618 119.618 119.279 0.339 RESID 23 (N): HA 5.847 5.847 5.503 0.344 RESID 23 (N): C 175.150 175.150 174.180 0.970 RESID 23 (N): CA 51.790 51.790 53.267 -1.477 RESID 23 (N): CB 38.741 38.741 40.252 -1.511 RESID 23 (N): H 8.086 8.086 8.317 -0.231 RESID 24 (Y): N 120.830 120.830 121.355 -0.525 RESID 24 (Y): HA 5.226 5.226 5.370 -0.144 RESID 24 (Y): C 175.585 175.585 174.692 0.893 RESID 24 (Y): CA 58.125 58.125 57.009 1.116 RESID 24 (Y): CB 43.818 43.818 43.496 0.322 RESID 24 (Y): H 9.915 9.915 9.157 0.758 RESID 25 (I): N 116.462 116.462 114.044 2.418 RESID 25 (I): HA 5.042 5.042 5.020 0.022 RESID 25 (I): C 175.136 175.136 174.294 0.842 RESID 25 (I): CA 60.603 60.603 59.581 1.022 RESID 25 (I): CB 41.194 41.194 41.802 -0.608 RESID 25 (I): H 9.211 9.211 9.254 -0.043 RESID 26 (I): N 124.301 124.301 122.484 1.817 RESID 26 (I): HA 4.964 4.964 5.183 -0.219 RESID 26 (I): C 174.761 174.761 174.866 -0.105 RESID 26 (I): CA 60.592 60.592 60.248 0.344 RESID 26 (I): CB 41.053 41.053 40.703 0.350 RESID 26 (I): H 9.545 9.545 9.047 0.498 RESID 27 (Y): N 121.435 121.435 123.555 -2.120 RESID 27 (Y): HA 6.177 6.177 5.415 0.762 RESID 27 (Y): C 173.904 173.904 173.673 0.231 RESID 27 (Y): CA 54.623 54.623 55.031 -0.407 RESID 27 (Y): CB 41.781 41.781 40.510 1.271 RESID 27 (Y): H 9.380 9.380 9.163 0.217 RESID 28 (N): N 122.035 122.035 119.394 2.641 RESID 28 (N): HA 3.764 3.764 4.433 -0.669 RESID 28 (N): C 174.302 174.302 176.547 -2.245 RESID 28 (N): CA 55.126 55.126 54.203 0.923 RESID 28 (N): CB 41.406 41.406 38.978 2.428 RESID 28 (N): H 8.473 8.473 8.588 -0.115 RESID 29 (R): N 121.102 121.102 124.568 -3.466 RESID 29 (R): HA 3.844 3.844 4.217 -0.373 RESID 29 (R): C 173.572 173.572 176.493 -2.921 RESID 29 (R): CA 59.310 59.310 58.421 0.889 RESID 29 (R): CB 30.412 30.412 30.250 0.162 RESID 29 (R): H 7.757 7.757 8.241 -0.484 RESID 30 (V): N 118.325 118.325 116.632 1.693 RESID 30 (V): HA 3.929 3.929 4.119 -0.190 RESID 30 (V): C 176.163 176.163 175.520 0.643 RESID 30 (V): CA 62.580 62.580 61.578 1.002 RESID 30 (V): CB 30.309 30.309 32.446 -2.137 RESID 30 (V): H 8.960 8.960 7.758 1.202 RESID 31 (L): N 125.358 125.358 118.401 6.957 RESID 31 (L): HA 4.467 4.467 4.070 0.397 RESID 31 (L): C 179.102 179.102 175.419 3.683 RESID 31 (L): CA 54.037 54.037 56.613 -2.576 RESID 31 (L): CB 45.624 45.624 40.986 4.638 RESID 31 (L): H 8.840 8.840 7.632 1.208 RESID 32 (S): N 116.871 116.871 112.396 4.475 RESID 32 (S): HA 5.351 5.351 4.940 0.411 RESID 32 (S): CA 57.278 57.278 56.604 0.674 RESID 32 (S): CB 62.111 62.111 64.953 -2.842 RESID 32 (S): H 9.279 9.279 8.040 1.239 RESID 33 (P): HA 3.854 3.854 4.553 -0.699 RESID 33 (P): C 175.113 175.113 177.053 -1.940 RESID 33 (P): CA 65.280 65.280 64.041 1.239 RESID 33 (P): CB 28.497 28.497 31.614 -3.118 RESID 34 (R): N 110.154 110.154 118.272 -8.118 RESID 34 (R): HA 4.466 4.466 4.310 0.156 RESID 34 (R): C 176.792 176.792 177.484 -0.692 RESID 34 (R): CA 54.474 54.474 55.532 -1.058 RESID 34 (R): CB 30.594 30.594 29.479 1.115 RESID 34 (R): H 7.229 7.229 7.685 -0.456 RESID 35 (G): N 110.075 110.075 107.773 2.302 RESID 35 (G): C 173.280 173.280 173.957 -0.677 RESID 35 (G): CA 46.991 46.991 45.105 1.886 RESID 35 (G): H 8.564 8.564 7.724 0.840 RESID 36 (E): N 116.756 116.756 119.249 -2.493 RESID 36 (E): HA 4.340 4.340 4.674 -0.334 RESID 36 (E): C 176.837 176.837 174.990 1.847 RESID 36 (E): CA 54.943 54.943 54.703 0.240 RESID 36 (E): CB 30.163 30.163 32.476 -2.313 RESID 36 (E): H 7.744 7.744 7.602 0.142 RESID 37 (K): N 123.737 123.737 122.393 1.344 RESID 37 (K): HA 4.401 4.401 4.273 0.128 RESID 37 (K): C 176.061 176.061 175.288 0.773 RESID 37 (K): CA 56.873 56.873 57.203 -0.330 RESID 37 (K): CB 33.647 33.647 33.356 0.291 RESID 37 (K): H 8.646 8.646 8.600 0.046 RESID 38 (L): N 126.529 126.529 120.231 6.298 RESID 38 (L): HA 4.226 4.226 5.204 -0.978 RESID 38 (L): C 174.352 174.352 175.371 -1.019 RESID 38 (L): CA 53.322 53.322 53.666 -0.345 RESID 38 (L): CB 41.666 41.666 45.837 -4.171 RESID 38 (L): H 10.448 10.448 8.523 1.925 RESID 39 (A): N 126.895 126.895 123.652 3.243 RESID 39 (A): HA 5.227 5.227 5.370 -0.143 RESID 39 (A): C 178.749 178.749 175.661 3.088 RESID 39 (A): CA 50.226 50.226 50.033 0.193 RESID 39 (A): CB 21.509 21.509 23.223 -1.714 RESID 39 (A): H 8.758 8.758 9.221 -0.463 RESID 40 (L): N 126.597 126.597 123.511 3.086 RESID 40 (L): HA 4.337 4.337 4.472 -0.135 RESID 40 (L): C 178.329 178.329 176.251 2.078 RESID 40 (L): CA 56.886 56.886 55.812 1.074 RESID 40 (L): CB 43.309 43.309 42.581 0.728 RESID 40 (L): H 9.642 9.642 8.863 0.779 RESID 41 (T): N 126.452 126.452 125.530 0.922 RESID 41 (T): HA 4.914 4.914 5.237 -0.323 RESID 41 (T): C 172.464 172.464 173.347 -0.883 RESID 41 (T): CA 63.267 63.267 61.266 2.001 RESID 41 (T): CB 71.866 71.866 71.054 0.812 RESID 41 (T): H 9.790 9.790 9.153 0.637 RESID 42 (Y): N 130.518 130.518 129.255 1.263 RESID 42 (Y): HA 5.083 5.083 4.511 0.572 RESID 42 (Y): CA 53.910 53.910 57.834 -3.924 RESID 42 (Y): CB 39.107 39.107 39.313 -0.206 RESID 42 (Y): H 9.413 9.413 8.869 0.544 RESID 43 (P): HA 4.461 4.461 4.348 0.113 RESID 43 (P): CA 63.438 63.438 62.877 0.561 RESID 43 (P): CB 32.675 32.675 32.951 -0.276 RESID 44 (G): C 171.689 171.689 173.270 -1.581 RESID 44 (G): CA 45.669 45.669 44.837 0.832 RESID 45 (R): N 113.951 113.951 116.767 -2.816 RESID 45 (R): HA 4.557 4.557 4.619 -0.062 RESID 45 (R): C 175.167 175.167 173.938 1.229 RESID 45 (R): CA 54.144 54.144 54.668 -0.524 RESID 45 (R): CB 33.350 33.350 31.846 1.504 RESID 45 (R): H 6.426 6.426 7.167 -0.741 RESID 46 (Q): N 119.093 119.093 118.182 0.911 RESID 46 (Q): HA 4.423 4.423 4.642 -0.219 RESID 46 (Q): C 177.310 177.310 177.255 0.055 RESID 46 (Q): CA 56.636 56.636 55.309 1.327 RESID 46 (Q): CB 30.478 30.478 29.954 0.524 RESID 46 (Q): H 8.684 8.684 8.348 0.336 RESID 47 (R): N 113.762 113.762 117.003 -3.241 RESID 47 (R): HA 3.511 3.511 4.004 -0.493 RESID 47 (R): C 174.095 174.095 175.476 -1.381 RESID 47 (R): CA 58.815 58.815 57.567 1.248 RESID 47 (R): CB 27.785 27.785 28.623 -0.838 RESID 47 (R): H 9.748 9.748 8.798 0.950 RESID 48 (T): N 114.684 114.684 114.354 0.330 RESID 48 (T): HA 4.906 4.906 4.784 0.122 RESID 48 (T): CA 60.152 60.152 59.787 0.365 RESID 48 (T): CB 72.019 72.019 71.324 0.695 RESID 48 (T): H 8.141 8.141 7.685 0.456 RESID 49 (P): HA 4.342 4.342 4.692 -0.350 RESID 49 (P): C 175.445 175.445 176.821 -1.376 RESID 49 (P): CA 64.097 64.097 62.301 1.796 RESID 49 (P): CB 32.827 32.827 32.101 0.726 RESID 50 (V): N 123.235 123.235 121.914 1.321 RESID 50 (V): HA 3.916 3.916 3.966 -0.050 RESID 50 (V): C 174.498 174.498 176.177 -1.679 RESID 50 (V): CA 64.022 64.022 63.593 0.429 RESID 50 (V): CB 32.277 32.277 31.977 0.300 RESID 50 (V): H 8.185 8.185 8.435 -0.250 RESID 51 (T): N 113.767 113.767 118.952 -5.185 RESID 51 (T): HA 5.340 5.340 5.064 0.276 RESID 51 (T): C 174.791 174.791 173.070 1.721 RESID 51 (T): CA 59.203 59.203 61.069 -1.867 RESID 51 (T): CB 72.699 72.699 72.215 0.484 RESID 51 (T): H 7.049 7.049 8.140 -1.091 RESID 52 (V): N 107.297 107.297 117.600 -10.303 RESID 52 (V): HA 5.502 5.502 5.344 0.158 RESID 52 (V): C 175.630 175.630 174.290 1.340 RESID 52 (V): CA 58.533 58.533 59.656 -1.123 RESID 52 (V): CB 34.843 34.843 34.790 0.053 RESID 52 (V): H 8.051 8.051 8.163 -0.112 RESID 53 (S): N 114.419 114.419 118.141 -3.722 RESID 53 (S): CB 64.703 64.703 65.254 -0.551 RESID 53 (S): H 8.648 8.648 8.688 -0.040 RESID 54 (P): HA 4.757 4.757 4.637 0.120 RESID 54 (P): C 177.708 177.708 176.400 1.308 RESID 54 (P): CA 63.398 63.398 63.464 -0.066 RESID 54 (P): CB 31.916 31.916 32.058 -0.142 RESID 55 (L): N 128.615 128.615 124.636 3.979 RESID 55 (L): HA 4.486 4.486 4.186 0.300 RESID 55 (L): C 178.618 178.618 176.745 1.873 RESID 55 (L): CA 56.290 56.290 55.837 0.454 RESID 55 (L): CB 43.540 43.540 42.004 1.536 RESID 55 (L): H 8.680 8.680 8.003 0.677 RESID 56 (D): N 126.056 126.056 127.426 -1.370 RESID 56 (D): HA 4.725 4.725 4.792 -0.067 RESID 56 (D): C 177.449 177.449 176.886 0.563 RESID 56 (D): CA 53.278 53.278 54.013 -0.735 RESID 56 (D): CB 41.006 41.006 43.567 -2.561 RESID 56 (D): H 9.686 9.686 9.649 0.037 RESID 57 (G): N 109.161 109.161 110.058 -0.897 RESID 57 (G): C 174.411 174.411 174.631 -0.220 RESID 57 (G): CA 46.036 46.036 45.565 0.471 RESID 57 (G): H 8.138 8.138 8.685 -0.547 RESID 58 (S): N 116.057 116.057 114.790 1.267 RESID 58 (S): HA 4.311 4.311 4.396 -0.085 RESID 58 (S): C 177.216 177.216 176.150 1.066 RESID 58 (S): CA 58.466 58.466 57.569 0.897 RESID 58 (S): CB 64.620 64.620 65.123 -0.503 RESID 58 (S): H 8.162 8.162 7.436 0.726 RESID 59 (S): N 119.805 119.805 115.125 4.680 RESID 59 (S): HA 4.041 4.041 4.077 -0.036 RESID 59 (S): C 176.656 176.656 175.525 1.131 RESID 59 (S): CA 61.602 61.602 60.539 1.063 RESID 59 (S): CB 62.661 62.661 62.789 -0.128 RESID 59 (S): H 9.019 9.019 8.871 0.148 RESID 60 (E): N 118.614 118.614 119.378 -0.764 RESID 60 (E): HA 4.241 4.241 4.243 -0.002 RESID 60 (E): C 177.218 177.218 176.697 0.521 RESID 60 (E): CA 59.511 59.511 56.748 2.763 RESID 60 (E): CB 27.719 27.719 29.918 -2.199 RESID 60 (E): H 8.519 8.519 7.650 0.869 RESID 61 (Q): N 118.739 118.739 117.658 1.081 RESID 61 (Q): HA 5.161 5.161 5.107 0.054 RESID 61 (Q): C 173.161 173.161 175.759 -2.598 RESID 61 (Q): CA 54.258 54.258 55.303 -1.045 RESID 61 (Q): CB 27.939 27.939 31.671 -3.732 RESID 61 (Q): H 7.666 7.666 7.878 -0.212 RESID 62 (A): N 122.479 122.479 123.094 -0.615 RESID 62 (A): HA 5.068 5.068 4.513 0.555 RESID 62 (A): C 176.567 176.567 175.469 1.098 RESID 62 (A): CA 51.141 51.141 51.851 -0.710 RESID 62 (A): CB 20.693 20.693 20.675 0.017 RESID 62 (A): H 7.228 7.228 7.747 -0.519 RESID 63 (W): N 124.886 124.886 119.854 5.032 RESID 63 (W): HA 4.960 4.960 5.508 -0.548 RESID 63 (W): C 174.271 174.271 175.378 -1.107 RESID 63 (W): CA 55.876 55.876 56.087 -0.211 RESID 63 (W): CB 32.019 32.019 33.800 -1.781 RESID 63 (W): H 9.568 9.568 9.047 0.521 RESID 64 (I): N 122.573 122.573 114.996 7.577 RESID 64 (I): HA 4.716 4.716 5.400 -0.684 RESID 64 (I): C 177.143 177.143 174.179 2.964 RESID 64 (I): CA 61.031 61.031 59.490 1.541 RESID 64 (I): CB 40.329 40.329 41.773 -1.444 RESID 64 (I): H 10.260 10.260 9.256 1.004 RESID 65 (L): N 132.354 132.354 122.599 9.755 RESID 65 (L): HA 5.500 5.500 5.452 0.048 RESID 65 (L): C 177.014 177.014 176.110 0.904 RESID 65 (L): CA 54.239 54.239 53.321 0.918 RESID 65 (L): CB 42.436 42.436 44.829 -2.393 RESID 65 (L): H 9.424 9.424 9.095 0.329 RESID 66 (R): N 120.491 120.491 122.373 -1.882 RESID 66 (R): HA 4.870 4.870 4.871 -0.001 RESID 66 (R): C 175.205 175.205 174.952 0.253 RESID 66 (R): CA 54.930 54.930 53.717 1.213 RESID 66 (R): CB 32.930 32.930 33.778 -0.848 RESID 66 (R): H 8.395 8.395 8.817 -0.422 RESID 67 (S): N 119.783 119.783 116.673 3.110 RESID 67 (S): HA 3.068 3.068 3.755 -0.687 RESID 67 (S): C 174.554 174.554 173.464 1.090 RESID 67 (S): CA 58.564 58.564 59.668 -1.104 RESID 67 (S): CB 62.516 62.516 63.695 -1.179 RESID 67 (S): H 8.571 8.571 8.835 -0.264 RESID 68 (Y): N 130.761 130.761 126.886 3.875 RESID 68 (Y): HA 4.442 4.442 4.640 -0.198 RESID 68 (Y): C 174.497 174.497 174.080 0.417 RESID 68 (Y): CA 59.703 59.703 58.599 1.104 RESID 68 (Y): CB 39.136 39.136 41.399 -2.263 RESID 68 (Y): H 8.524 8.524 7.877 0.647 RESID 69 (D): N 116.748 116.748 117.333 -0.585 RESID 69 (D): HA 4.585 4.585 4.702 -0.117 RESID 69 (D): C 176.343 176.343 174.589 1.754 RESID 69 (D): CA 52.870 52.870 53.259 -0.389 RESID 69 (D): CB 41.874 41.874 42.766 -0.892 RESID 69 (D): H 6.988 6.988 7.625 -0.637 RESID 70 (S): N 123.125 123.125 115.376 7.749 RESID 70 (S): HA 4.256 4.256 4.555 -0.299 RESID 70 (S): C 177.052 177.052 175.448 1.604 RESID 70 (S): CA 60.839 60.839 58.465 2.374 RESID 70 (S): CB 62.553 62.553 64.380 -1.827 RESID 70 (S): H 8.754 8.754 8.283 0.471 RESID 71 (N): N 119.889 119.889 121.284 -1.395 RESID 71 (N): HA 4.536 4.536 4.642 -0.106 RESID 71 (N): C 176.267 176.267 176.362 -0.095 RESID 71 (N): CA 55.799 55.799 55.498 0.301 RESID 71 (N): CB 38.577 38.577 38.766 -0.189 RESID 71 (N): H 8.314 8.314 8.306 0.008 RESID 72 (S): N 112.068 112.068 112.652 -0.584 RESID 72 (S): HA 4.540 4.540 4.663 -0.123 RESID 72 (S): C 173.732 173.732 173.444 0.288 RESID 72 (S): CA 57.751 57.751 57.343 0.408 RESID 72 (S): CB 63.985 63.985 63.777 0.208 RESID 72 (S): H 7.520 7.520 8.000 -0.480 RESID 73 (N): N 117.412 117.412 118.884 -1.472 RESID 73 (N): HA 4.476 4.476 4.360 0.116 RESID 73 (N): C 173.430 173.430 173.855 -0.425 RESID 73 (N): CA 54.537 54.537 54.264 0.273 RESID 73 (N): CB 37.089 37.089 37.206 -0.117 RESID 73 (N): H 7.881 7.881 7.646 0.235 RESID 74 (T): N 103.610 103.610 108.462 -4.852 RESID 74 (T): HA 5.507 5.507 5.243 0.264 RESID 74 (T): C 177.237 177.237 173.940 3.297 RESID 74 (T): CA 59.633 59.633 61.347 -1.714 RESID 74 (T): CB 72.103 72.103 70.133 1.970 RESID 74 (T): H 7.727 7.727 7.350 0.377 RESID 75 (W): N 124.666 124.666 122.545 2.121 RESID 75 (W): HA 5.170 5.170 5.364 -0.194 RESID 75 (W): C 176.062 176.062 175.724 0.338 RESID 75 (W): CA 57.663 57.663 56.375 1.288 RESID 75 (W): CB 33.213 33.213 33.820 -0.607 RESID 75 (W): H 9.409 9.409 9.304 0.105 RESID 76 (T): N 110.767 110.767 111.948 -1.181 RESID 76 (T): HA 5.092 5.092 4.906 0.186 RESID 76 (T): C 174.551 174.551 174.014 0.537 RESID 76 (T): CA 60.584 60.584 60.658 -0.074 RESID 76 (T): CB 71.472 71.472 71.016 0.456 RESID 76 (T): H 9.430 9.430 9.292 0.138 RESID 77 (I): N 121.419 121.419 123.044 -1.625 RESID 77 (I): HA 5.065 5.065 5.262 -0.197 RESID 77 (I): C 176.155 176.155 174.936 1.219 RESID 77 (I): CA 61.926 61.926 60.442 1.484 RESID 77 (I): CB 40.811 40.811 41.196 -0.384 RESID 77 (I): H 9.196 9.196 8.934 0.262 RESID 78 (S): N 121.963 121.963 120.992 0.971 RESID 78 (S): HA 5.584 5.584 5.218 0.366 RESID 78 (S): CA 55.733 55.733 55.725 0.008 RESID 78 (S): CB 65.891 65.891 65.948 -0.057 RESID 78 (S): H 9.133 9.133 8.445 0.688 RESID 79 (P): HA 3.814 3.814 4.101 -0.287 RESID 79 (P): C 178.105 178.105 177.422 0.683 RESID 79 (P): CA 62.746 62.746 62.109 0.637 RESID 79 (P): CB 30.216 30.216 31.757 -1.541 RESID 80 (V): N 121.939 121.939 123.119 -1.180 RESID 80 (V): HA 3.559 3.559 3.638 -0.079 RESID 80 (V): C 177.678 177.678 177.257 0.421 RESID 80 (V): CA 66.091 66.091 65.204 0.887 RESID 80 (V): CB 31.550 31.550 31.265 0.284 RESID 80 (V): H 7.345 7.345 8.355 -1.010 RESID 81 (G): N 104.563 104.563 105.294 -0.731 RESID 81 (G): C 174.942 174.942 174.050 0.892 RESID 81 (G): CA 45.103 45.103 45.157 -0.054 RESID 81 (G): H 8.945 8.945 7.557 1.388 RESID 82 (S): N 111.874 111.874 115.718 -3.844 RESID 82 (S): HA 4.619 4.619 4.884 -0.265 RESID 82 (S): CA 55.607 55.607 56.005 -0.398 RESID 82 (S): CB 62.293 62.293 63.234 -0.942 RESID 82 (S): H 6.959 6.959 7.251 -0.292 RESID 83 (P): HA 4.329 4.329 4.392 -0.063 RESID 83 (P): C 176.569 176.569 177.134 -0.565 RESID 83 (P): CA 65.265 65.265 64.601 0.664 RESID 83 (P): CB 32.753 32.753 31.741 1.012 RESID 84 (N): N 116.421 116.421 113.140 3.281 RESID 84 (N): HA 4.982 4.982 4.516 0.466 RESID 84 (N): C 175.953 175.953 175.381 0.572 RESID 84 (N): CA 52.887 52.887 54.398 -1.512 RESID 84 (N): CB 38.821 38.821 38.163 0.658 RESID 84 (N): H 8.489 8.489 8.552 -0.063 RESID 85 (S): N 114.678 114.678 113.826 0.852 RESID 85 (S): HA 4.613 4.613 4.927 -0.314 RESID 85 (S): C 172.917 172.917 171.868 1.049 RESID 85 (S): CA 59.267 59.267 57.866 1.401 RESID 85 (S): CB 64.480 64.480 66.907 -2.427 RESID 85 (S): H 7.982 7.982 7.767 0.215 RESID 86 (Q): N 118.988 118.988 117.268 1.720 RESID 86 (Q): HA 5.451 5.451 5.172 0.279 RESID 86 (Q): C 179.177 179.177 174.612 4.565 RESID 86 (Q): CA 54.365 54.365 54.239 0.126 RESID 86 (Q): CB 34.650 34.650 32.765 1.885 RESID 86 (Q): H 9.414 9.414 9.207 0.207 RESID 87 (I): N 119.732 119.732 121.389 -1.657 RESID 87 (I): HA 4.634 4.634 4.853 -0.219 RESID 87 (I): C 176.507 176.507 177.196 -0.689 RESID 87 (I): CA 63.494 63.494 62.218 1.276 RESID 87 (I): CB 38.268 38.268 38.002 0.266 RESID 87 (I): H 8.863 8.863 8.913 -0.050 RESID 88 (G): N 118.300 118.300 115.031 3.269 RESID 88 (G): C 170.546 170.546 171.867 -1.321 RESID 88 (G): CA 43.391 43.391 44.191 -0.800 RESID 88 (G): H 9.739 9.739 9.163 0.576 RESID 89 (W): N 126.107 126.107 123.571 2.536 RESID 89 (W): HA 4.512 4.512 5.459 -0.947 RESID 89 (W): C 176.074 176.074 175.857 0.217 RESID 89 (W): CA 56.162 56.162 54.433 1.729 RESID 89 (W): CB 30.349 30.349 30.796 -0.447 RESID 89 (W): H 9.872 9.872 8.221 1.651 RESID 90 (G): N 115.792 115.792 113.058 2.734 RESID 90 (G): C 174.246 174.246 174.600 -0.354 RESID 90 (G): CA 45.360 45.360 44.714 0.646 RESID 90 (G): H 8.953 8.953 8.698 0.255 RESID 91 (A): N 123.941 123.941 123.449 0.492 RESID 91 (A): HA 4.231 4.231 4.055 0.176 RESID 91 (A): C 178.553 178.553 178.458 0.095 RESID 91 (A): CA 53.493 53.493 53.645 -0.152 RESID 91 (A): CB 18.327 18.327 18.724 -0.397 RESID 91 (A): H 8.361 8.361 8.374 -0.013 RESID 92 (G): N 109.115 109.115 106.301 2.814 RESID 92 (G): C 174.443 174.443 174.641 -0.198 RESID 92 (G): CA 45.222 45.222 43.870 1.352 RESID 92 (G): H 8.814 8.814 8.089 0.725 RESID 93 (N): N 114.247 114.247 117.566 -3.319 RESID 93 (N): HA 4.417 4.417 4.704 -0.287 RESID 93 (N): C 172.621 172.621 173.661 -1.040 RESID 93 (N): CA 55.183 55.183 54.253 0.930 RESID 93 (N): CB 36.270 36.270 37.607 -1.337 RESID 93 (N): H 8.623 8.623 8.017 0.606 RESID 94 (V): N 112.572 112.572 111.611 0.961 RESID 94 (V): HA 5.100 5.100 4.731 0.369 RESID 94 (V): CA 56.702 56.702 58.364 -1.662 RESID 94 (V): CB 34.101 34.101 34.207 -0.106 RESID 94 (V): H 6.953 6.953 7.406 -0.453 RESID 95 (P): HA 4.885 4.885 5.135 -0.250 RESID 95 (P): C 176.117 176.117 176.116 0.001 RESID 95 (P): CA 61.249 61.249 62.129 -0.880 RESID 95 (P): CB 30.763 30.763 31.767 -1.004 RESID 96 (V): N 113.170 113.170 116.057 -2.887 RESID 96 (V): HA 4.724 4.724 5.008 -0.284 RESID 96 (V): C 173.693 173.693 174.326 -0.633 RESID 96 (V): CA 58.947 58.947 58.947 -0.000 RESID 96 (V): CB 37.392 37.392 35.733 1.659 RESID 96 (V): H 8.228 8.228 9.012 -0.784 RESID 97 (V): N 122.149 122.149 119.716 2.433 RESID 97 (V): HA 4.662 4.662 5.006 -0.344 RESID 97 (V): C 174.817 174.817 174.873 -0.056 RESID 97 (V): CA 63.524 63.524 61.615 1.909 RESID 97 (V): CB 31.364 31.364 33.329 -1.965 RESID 97 (V): H 8.900 8.900 7.764 1.136 RESID 98 (L): N 129.879 129.879 125.983 3.896 RESID 98 (L): HA 5.052 5.052 5.097 -0.045 RESID 98 (L): CA 52.739 52.739 51.837 0.902 RESID 98 (L): CB 46.171 46.171 45.878 0.293 RESID 98 (L): H 9.327 9.327 9.340 -0.013 RESID 99 (P): HA 4.774 4.774 4.553 0.221 RESID 99 (P): CA 61.511 61.511 62.037 -0.526 RESID 99 (P): CB 30.469 30.469 31.155 -0.686 RESID 100 (P): HA 3.943 3.943 4.505 -0.562 RESID 100 (P): C 177.238 177.238 175.985 1.253 RESID 100 (P): CA 63.927 63.927 63.425 0.502 RESID 100 (P): CB 32.376 32.376 31.835 0.541 RESID 101 (N): N 118.409 118.409 123.999 -5.590 RESID 101 (N): HA 4.476 4.476 4.532 -0.056 RESID 101 (N): C 170.708 170.708 173.843 -3.135 RESID 101 (N): CA 53.024 53.024 52.441 0.583 RESID 101 (N): CB 37.551 37.551 39.052 -1.501 RESID 101 (N): H 6.971 6.971 8.946 -1.975 RESID 102 (N): N 112.776 112.776 115.049 -2.273 RESID 102 (N): HA 3.787 3.787 4.099 -0.312 RESID 102 (N): C 173.806 173.806 174.353 -0.547 RESID 102 (N): CA 54.087 54.087 54.096 -0.009 RESID 102 (N): CB 37.185 37.185 36.023 1.162 RESID 102 (N): H 7.970 7.970 7.998 -0.028 RESID 103 (Y): N 119.975 119.975 117.860 2.115 RESID 103 (Y): HA 4.543 4.543 4.195 0.348 RESID 103 (Y): C 175.661 175.661 175.558 0.103 RESID 103 (Y): CA 57.839 57.839 59.030 -1.191 RESID 103 (Y): CB 38.096 38.096 38.550 -0.454 RESID 103 (Y): H 7.765 7.765 7.443 0.322 RESID 104 (V): N 115.353 115.353 115.648 -0.295 RESID 104 (V): HA 5.177 5.177 4.871 0.306 RESID 104 (V): C 172.244 172.244 173.932 -1.688 RESID 104 (V): CA 57.607 57.607 59.479 -1.872 RESID 104 (V): CB 35.973 35.973 35.467 0.506 RESID 104 (V): H 7.325 7.325 7.676 -0.351 RESID 105 (W): N 118.723 118.723 119.596 -0.873 RESID 105 (W): HA 4.827 4.827 5.027 -0.200 RESID 105 (W): C 175.772 175.772 175.839 -0.067 RESID 105 (W): CA 54.765 54.765 55.967 -1.202 RESID 105 (W): CB 32.498 32.498 33.288 -0.791 RESID 105 (W): H 8.835 8.835 8.935 -0.100 RESID 106 (T): N 121.468 121.468 119.279 2.189 RESID 106 (T): HA 4.883 4.883 5.124 -0.241 RESID 106 (T): C 174.459 174.459 173.907 0.552 RESID 106 (T): CA 62.125 62.125 62.974 -0.849 RESID 106 (T): CB 69.467 69.467 69.660 -0.193 RESID 106 (T): H 9.571 9.571 9.202 0.369 RESID 107 (L): N 127.098 127.098 128.067 -0.969 RESID 107 (L): HA 4.822 4.822 5.136 -0.314 RESID 107 (L): C 175.229 175.229 176.301 -1.072 RESID 107 (L): CA 53.582 53.582 53.128 0.454 RESID 107 (L): CB 41.399 41.399 42.190 -0.791 RESID 107 (L): H 7.619 7.619 8.111 -0.492 RESID 108 (T): N 119.647 119.647 120.574 -0.927 RESID 108 (T): HA 4.386 4.386 4.720 -0.334 RESID 108 (T): C 173.286 173.286 173.459 -0.173 RESID 108 (T): CA 62.217 62.217 61.280 0.937 RESID 108 (T): CB 70.076 70.076 71.395 -1.319 RESID 108 (T): H 8.068 8.068 8.423 -0.355 RESID 109 (L): N 130.409 130.409 127.891 2.518 RESID 109 (L): HA 3.510 3.510 4.069 -0.559 RESID 109 (L): C 175.179 175.179 177.040 -1.861 RESID 109 (L): CA 55.277 55.277 55.428 -0.151 RESID 109 (L): CB 40.598 40.598 42.787 -2.189 RESID 109 (L): H 8.900 8.900 8.753 0.147 RESID 110 (T): N 120.205 120.205 112.218 7.987 RESID 110 (T): HA 4.894 4.894 4.655 0.239 RESID 110 (T): C 176.376 176.376 175.083 1.293 RESID 110 (T): CA 60.103 60.103 60.454 -0.351 RESID 110 (T): CB 72.953 72.953 70.898 2.055 RESID 110 (T): H 7.665 7.665 8.252 -0.587 RESID 111 (S): N 117.022 117.022 112.631 4.391 RESID 111 (S): HA 4.190 4.190 4.153 0.037 RESID 111 (S): C 174.720 174.720 174.616 0.104 RESID 111 (S): CA 60.745 60.745 59.943 0.802 RESID 111 (S): CB 62.659 62.659 62.904 -0.245 RESID 111 (S): H 9.133 9.133 8.588 0.545 RESID 112 (G): N 107.314 107.314 106.446 0.868 RESID 112 (G): C 172.942 172.942 173.359 -0.417 RESID 112 (G): CA 44.142 44.142 44.954 -0.812 RESID 112 (G): H 8.239 8.239 7.510 0.729 RESID 113 (G): N 105.588 105.588 106.731 -1.143 RESID 113 (G): C 175.795 175.795 171.592 4.203 RESID 113 (G): CA 42.724 42.724 45.456 -2.732 RESID 113 (G): H 7.433 7.433 7.399 0.034 RESID 114 (Y): N 121.585 121.585 117.157 4.428 RESID 114 (Y): HA 4.842 4.842 5.342 -0.500 RESID 114 (Y): C 175.587 175.587 174.288 1.299 RESID 114 (Y): CA 61.238 61.238 56.749 4.489 RESID 114 (Y): CB 38.793 38.793 43.481 -4.689 RESID 114 (Y): H 9.691 9.691 8.791 0.900 RESID 115 (N): N 123.303 123.303 117.078 6.225 RESID 115 (N): HA 5.075 5.075 5.235 -0.160 RESID 115 (N): C 174.239 174.239 173.483 0.756 RESID 115 (N): CA 51.065 51.065 52.308 -1.243 RESID 115 (N): CB 40.542 40.542 42.587 -2.045 RESID 115 (N): H 9.363 9.363 8.931 0.432 RESID 116 (I): N 130.562 130.562 121.016 9.546 RESID 116 (I): HA 4.236 4.236 4.484 -0.248 RESID 116 (I): C 173.936 173.936 173.743 0.193 RESID 116 (I): CA 62.066 62.066 60.182 1.884 RESID 116 (I): CB 37.326 37.326 38.530 -1.204 RESID 116 (I): H 9.468 9.468 8.611 0.857 RESID 117 (Q): N 121.811 121.811 124.729 -2.918 RESID 117 (Q): HA 5.870 5.870 4.739 1.131 RESID 117 (Q): C 177.747 177.747 174.579 3.168 RESID 117 (Q): CA 53.156 53.156 53.525 -0.369 RESID 117 (Q): CB 37.420 37.420 33.651 3.769 RESID 117 (Q): H 8.836 8.836 8.402 0.434 RESID 118 (D): N 116.489 116.489 120.996 -4.507 RESID 118 (D): HA 4.827 4.827 4.333 0.493 RESID 118 (D): C 178.434 178.434 177.617 0.817 RESID 118 (D): CA 54.701 54.701 54.476 0.225 RESID 118 (D): CB 39.993 39.993 41.091 -1.098 RESID 118 (D): H 9.492 9.492 8.312 1.180 RESID 119 (G): N 113.761 113.761 105.672 8.089 RESID 119 (G): C 174.130 174.130 174.579 -0.449 RESID 119 (G): CA 46.711 46.711 46.657 0.054 RESID 119 (G): H 10.193 10.193 8.883 1.310 RESID 120 (K): N 114.165 114.165 116.820 -2.655 RESID 120 (K): HA 4.346 4.346 4.633 -0.287 RESID 120 (K): C 175.032 175.032 176.071 -1.039 RESID 120 (K): CA 55.737 55.737 54.908 0.829 RESID 120 (K): CB 32.698 32.698 33.016 -0.318 RESID 120 (K): H 6.552 6.552 8.065 -1.513 RESID 121 (R): N 116.377 116.377 115.743 0.634 RESID 121 (R): HA 3.562 3.562 4.072 -0.510 RESID 121 (R): C 175.048 175.048 176.910 -1.862 RESID 121 (R): CA 58.164 58.164 57.238 0.926 RESID 121 (R): CB 26.672 26.672 27.278 -0.606 RESID 121 (R): H 7.608 7.608 8.185 -0.577 RESID 122 (T): N 113.874 113.874 109.092 4.782 RESID 122 (T): HA 4.518 4.518 4.155 0.363 RESID 122 (T): C 175.283 175.283 174.737 0.546 RESID 122 (T): CA 62.744 62.744 64.161 -1.417 RESID 122 (T): CB 71.739 71.739 69.884 1.855 RESID 122 (T): H 11.293 11.293 8.017 3.276 RESID 123 (V): N 118.928 118.928 114.790 4.138 RESID 123 (V): HA 4.786 4.786 4.866 -0.080 RESID 123 (V): C 174.592 174.592 173.214 1.378 RESID 123 (V): CA 60.369 60.369 59.299 1.070 RESID 123 (V): CB 37.229 37.229 34.718 2.511 RESID 123 (V): H 8.265 8.265 8.056 0.209 RESID 124 (S): N 112.714 112.714 113.739 -1.025 RESID 124 (S): HA 5.812 5.812 5.004 0.808 RESID 124 (S): C 175.334 175.334 173.327 2.007 RESID 124 (S): CA 57.979 57.979 56.824 1.155 RESID 124 (S): CB 67.321 67.321 65.514 1.807 RESID 124 (S): H 9.127 9.127 8.772 0.355 RESID 125 (W): N 125.209 125.209 124.409 0.800 RESID 125 (W): HA 5.627 5.627 5.088 0.539 RESID 125 (W): C 178.008 178.008 176.977 1.031 RESID 125 (W): CA 55.392 55.392 56.503 -1.111 RESID 125 (W): CB 29.926 29.926 28.447 1.479 RESID 125 (W): H 8.887 8.887 8.450 0.437 RESID 126 (S): N 119.520 119.520 117.492 2.028 RESID 126 (S): HA 5.432 5.432 5.424 0.008 RESID 126 (S): C 171.577 171.577 172.776 -1.199 RESID 126 (S): CA 58.607 58.607 57.319 1.288 RESID 126 (S): CB 66.261 66.261 67.026 -0.765 RESID 126 (S): H 9.869 9.869 9.167 0.702 RESID 127 (L): N 113.677 113.677 118.328 -4.651 RESID 127 (L): HA 5.130 5.130 4.596 0.534 RESID 127 (L): C 176.487 176.487 174.819 1.668 RESID 127 (L): CA 52.512 52.512 53.662 -1.150 RESID 127 (L): CB 43.580 43.580 45.573 -1.993 RESID 127 (L): H 6.534 6.534 8.602 -2.068 RESID 128 (N): N 121.694 121.694 116.841 4.853 RESID 128 (N): HA 4.660 4.660 4.852 -0.192 RESID 128 (N): C 175.425 175.425 175.368 0.057 RESID 128 (N): CA 55.952 55.952 53.860 2.092 RESID 128 (N): CB 39.232 39.232 40.875 -1.643 RESID 128 (N): H 8.680 8.680 9.078 -0.398 RESID 129 (N): N 118.808 118.808 117.803 1.005 RESID 129 (N): HA 4.986 4.986 4.872 0.114 RESID 129 (N): C 175.767 175.767 174.994 0.773 RESID 129 (N): CA 54.061 54.061 53.026 1.035 RESID 129 (N): CB 41.171 41.171 40.308 0.863 RESID 129 (N): H 10.684 10.684 8.474 2.210 RESID 130 (A): N 127.747 127.747 122.658 5.089 RESID 130 (A): HA 3.556 3.556 3.967 -0.411 RESID 130 (A): C 172.520 172.520 175.664 -3.144 RESID 130 (A): CA 52.587 52.587 53.464 -0.877 RESID 130 (A): CB 16.178 16.178 17.283 -1.105 RESID 130 (A): H 10.346 10.346 8.235 2.111 RESID 131 (T): N 105.530 105.530 110.146 -4.616 RESID 131 (T): HA 4.446 4.446 4.691 -0.245 RESID 131 (T): C 173.606 173.606 173.985 -0.379 RESID 131 (T): CA 58.311 58.311 59.560 -1.249 RESID 131 (T): CB 71.614 71.614 71.272 0.342 RESID 131 (T): H 7.048 7.048 7.496 -0.448 RESID 132 (A): N 121.772 121.772 125.057 -3.285 RESID 132 (A): HA 3.730 3.730 4.160 -0.430 RESID 132 (A): C 178.759 178.759 178.831 -0.072 RESID 132 (A): CA 54.238 54.238 52.980 1.258 RESID 132 (A): CB 18.371 18.371 18.983 -0.612 RESID 132 (A): H 8.932 8.932 8.430 0.502 RESID 133 (G): N 113.923 113.923 111.632 2.291 RESID 133 (G): C 173.425 173.425 174.370 -0.945 RESID 133 (G): CA 45.223 45.223 45.064 0.159 RESID 133 (G): H 8.961 8.961 8.831 0.130 RESID 134 (E): N 123.206 123.206 122.070 1.136 RESID 134 (E): HA 3.954 3.954 4.249 -0.295 RESID 134 (E): C 176.144 176.144 176.112 0.032 RESID 134 (E): CA 57.261 57.261 56.216 1.045 RESID 134 (E): CB 31.079 31.079 30.593 0.486 RESID 134 (E): H 7.582 7.582 7.617 -0.035 RESID 135 (E): N 121.970 121.970 125.869 -3.899 RESID 135 (E): HA 4.319 4.319 4.424 -0.105 RESID 135 (E): C 175.674 175.674 176.703 -1.029 RESID 135 (E): CA 55.936 55.936 56.441 -0.504 RESID 135 (E): CB 28.741 28.741 30.215 -1.474 RESID 135 (E): H 8.257 8.257 8.607 -0.350 RESID 136 (V): N 123.620 123.620 125.130 -1.510 RESID 136 (V): HA 3.692 3.692 3.806 -0.114 RESID 136 (V): C 173.701 173.701 175.535 -1.834 RESID 136 (V): CA 63.687 63.687 63.792 -0.105 RESID 136 (V): CB 31.940 31.940 31.617 0.323 RESID 136 (V): H 7.217 7.217 8.259 -1.042 RESID 137 (S): N 118.884 118.884 118.522 0.362 RESID 137 (S): HA 4.893 4.893 4.721 0.172 RESID 137 (S): C 173.718 173.718 172.852 0.866 RESID 137 (S): CA 57.808 57.808 56.144 1.664 RESID 137 (S): CB 64.943 64.943 65.776 -0.833 RESID 137 (S): H 8.474 8.474 8.542 -0.068 RESID 138 (I): N 124.104 124.104 120.328 3.776 RESID 138 (I): HA 4.133 4.133 5.115 -0.982 RESID 138 (I): C 176.077 176.077 175.273 0.804 RESID 138 (I): CA 61.039 61.039 60.044 0.995 RESID 138 (I): CB 38.718 38.718 42.188 -3.470 RESID 138 (I): H 7.932 7.932 7.871 0.061 RESID 139 (G): N 115.613 115.613 112.473 3.140 RESID 139 (G): C 171.871 171.871 172.090 -0.219 RESID 139 (G): CA 47.216 47.216 45.709 1.507 RESID 139 (G): H 8.505 8.505 8.543 -0.038 RESID 140 (A): N 128.898 128.898 122.422 6.476 RESID 140 (A): HA 4.372 4.372 4.376 -0.004 RESID 140 (A): C 177.939 177.939 177.376 0.563 RESID 140 (A): CA 52.665 52.665 52.153 0.512 RESID 140 (A): CB 19.190 19.190 19.529 -0.338 RESID 140 (A): H 8.520 8.520 8.301 0.219 RESID 141 (D): N 120.771 120.771 119.057 1.714 RESID 141 (D): HA 4.580 4.580 4.385 0.195 RESID 141 (D): C 175.295 175.295 175.127 0.168 RESID 141 (D): CA 53.658 53.658 54.417 -0.759 RESID 141 (D): CB 40.514 40.514 41.282 -0.768 RESID 141 (D): H 8.516 8.516 8.345 0.171 RESID 142 (A): N 125.510 125.510 122.347 3.163 RESID 142 (A): HA 4.488 4.488 4.575 -0.087 RESID 142 (A): C 177.697 177.697 176.168 1.529 RESID 142 (A): CA 51.905 51.905 51.680 0.225 RESID 142 (A): CB 21.518 21.518 21.838 -0.320 RESID 142 (A): H 7.859 7.859 8.351 -0.492 RESID 143 (T): N 118.345 118.345 113.491 4.854 RESID 143 (T): HA 3.700 3.700 4.472 -0.772 RESID 143 (T): C 175.422 175.422 174.952 0.470 RESID 143 (T): CA 64.609 64.609 63.825 0.784 RESID 143 (T): CB 69.243 69.243 69.386 -0.143 RESID 143 (T): H 8.256 8.256 8.808 -0.552 RESID 144 (F): N 118.570 118.570 118.145 0.425 RESID 144 (F): HA 4.318 4.318 5.005 -0.687 RESID 144 (F): C 176.217 176.217 174.940 1.277 RESID 144 (F): CA 61.381 61.381 58.150 3.231 RESID 144 (F): CB 39.462 39.462 39.556 -0.093 RESID 144 (F): H 8.717 8.717 8.192 0.525 RESID 145 (S): N 113.661 113.661 112.024 1.637 RESID 145 (S): HA 4.850 4.850 4.189 0.661 RESID 145 (S): C 176.622 176.622 173.940 2.682 RESID 145 (S): CA 59.453 59.453 57.005 2.448 RESID 145 (S): CB 62.390 62.390 64.383 -1.993 RESID 145 (S): H 8.676 8.676 7.351 1.325 RESID 146 (G): N 109.232 109.232 108.267 0.965 RESID 146 (G): C 174.279 174.279 172.584 1.695 RESID 146 (G): CA 44.879 44.879 45.019 -0.140 RESID 146 (G): H 7.458 7.458 8.103 -0.645 RESID 147 (R): N 123.018 123.018 117.988 5.030 RESID 147 (R): HA 5.432 5.432 4.707 0.725 RESID 147 (R): C 173.815 173.815 174.165 -0.350 RESID 147 (R): CA 52.273 52.273 55.015 -2.742 RESID 147 (R): CB 32.740 32.740 34.028 -1.288 RESID 147 (R): H 7.569 7.569 7.392 0.177 RESID 148 (W): N 118.416 118.416 119.388 -0.972 RESID 148 (W): HA 4.831 4.831 5.284 -0.453 RESID 148 (W): C 174.346 174.346 174.724 -0.378 RESID 148 (W): CA 55.649 55.649 56.726 -1.077 RESID 148 (W): CB 31.991 31.991 32.943 -0.952 RESID 148 (W): H 8.710 8.710 9.283 -0.573 RESID 149 (V): N 125.860 125.860 117.860 8.000 RESID 149 (V): HA 4.119 4.119 4.478 -0.359 RESID 149 (V): C 173.558 173.558 173.954 -0.396 RESID 149 (V): CA 61.708 61.708 61.163 0.546 RESID 149 (V): CB 32.459 32.459 35.580 -3.121 RESID 149 (V): H 9.694 9.694 8.961 0.733 RESID 150 (I): N 125.094 125.094 122.829 2.265 RESID 150 (I): HA 4.834 4.834 5.044 -0.210 RESID 150 (I): C 175.551 175.551 175.281 0.270 RESID 150 (I): CA 60.985 60.985 59.409 1.576 RESID 150 (I): CB 38.754 38.754 41.316 -2.562 RESID 150 (I): H 7.745 7.745 8.200 -0.455 RESID 151 (E): N 126.812 126.812 123.294 3.518 RESID 151 (E): HA 4.865 4.865 4.922 -0.057 RESID 151 (E): C 174.295 174.295 174.627 -0.332 RESID 151 (E): CA 54.687 54.687 54.181 0.506 RESID 151 (E): CB 33.871 33.871 34.592 -0.721 RESID 151 (E): H 8.929 8.929 8.926 0.003 RESID 152 (K): N 126.748 126.748 123.624 3.124 RESID 152 (K): HA 3.836 3.836 4.112 -0.276 RESID 152 (K): C 176.297 176.297 175.499 0.798 RESID 152 (K): CA 57.492 57.492 54.714 2.778 RESID 152 (K): CB 33.304 33.304 33.389 -0.085 RESID 152 (K): H 8.661 8.661 8.494 0.167 N HA C CA CB H RESID 3 (H): -0.336 ----- ----- 0.560 -2.370 0.678 RESID 4 (H): 1.865 -0.190 ----- -0.405 -2.571 -0.122 RESID 6 (H): ----- ----- ----- ----- -3.024 ----- RESID 10 (H): ----- ----- 1.389 -0.090 -2.494 ----- RESID 11 (S): 4.199 -0.193 1.114 1.017 -1.152 0.936 RESID 12 (G): 1.745 ----- -0.197 -0.563 ----- 0.163 RESID 13 (D): 0.133 -0.116 0.538 0.653 -1.721 0.020 RESID 14 (S): 2.750 -0.099 ----- 1.107 -1.034 0.706 RESID 15 (P): ----- -0.040 0.044 -0.144 -0.145 ----- RESID 16 (A): 1.329 -0.498 1.565 -0.362 -0.389 -0.449 RESID 17 (V): 4.008 -0.529 2.181 1.454 -1.071 0.344 RESID 18 (T): 3.483 -0.309 0.757 0.466 0.097 -0.072 RESID 19 (L): 2.845 -0.325 -0.079 1.382 -1.152 -0.471 RESID 20 (S): -2.916 -0.017 0.376 -0.654 0.572 -1.078 RESID 21 (A): 1.207 -0.205 0.451 1.292 0.468 0.461 RESID 22 (G): -2.542 ----- -1.397 0.534 ----- -0.324 RESID 23 (N): 0.339 0.344 0.970 -1.477 -1.511 -0.231 RESID 24 (Y): -0.525 -0.144 0.893 1.116 0.322 0.758 RESID 25 (I): 2.418 0.022 0.842 1.022 -0.608 -0.043 RESID 26 (I): 1.817 -0.219 -0.105 0.344 0.350 0.498 RESID 27 (Y): -2.120 0.762 0.231 -0.407 1.271 0.217 RESID 28 (N): 2.641 -0.669 -2.245 0.923 2.428 -0.115 RESID 29 (R): -3.466 -0.373 -2.921 0.889 0.162 -0.484 RESID 30 (V): 1.693 -0.190 0.643 1.002 -2.137 1.202 RESID 31 (L): 6.957 0.397 3.683 -2.576 4.638 1.208 RESID 32 (S): 4.475 0.411 ----- 0.674 -2.842 1.239 RESID 33 (P): ----- -0.699 -1.940 1.239 -3.118 ----- RESID 34 (R): -8.118 0.156 -0.692 -1.058 1.115 -0.456 RESID 35 (G): 2.302 ----- -0.677 1.886 ----- 0.840 RESID 36 (E): -2.493 -0.334 1.847 0.240 -2.313 0.142 RESID 37 (K): 1.344 0.128 0.773 -0.330 0.291 0.046 RESID 38 (L): 6.298 -0.978 -1.019 -0.345 -4.171 1.925 RESID 39 (A): 3.243 -0.143 3.088 0.193 -1.714 -0.463 RESID 40 (L): 3.086 -0.135 2.078 1.074 0.728 0.779 RESID 41 (T): 0.922 -0.323 -0.883 2.001 0.812 0.637 RESID 42 (Y): 1.263 0.572 ----- -3.924 -0.206 0.544 RESID 43 (P): ----- 0.113 ----- 0.561 -0.276 ----- RESID 44 (G): ----- ----- -1.581 0.832 ----- ----- RESID 45 (R): -2.816 -0.062 1.229 -0.524 1.504 -0.741 RESID 46 (Q): 0.911 -0.219 0.055 1.327 0.524 0.336 RESID 47 (R): -3.241 -0.493 -1.381 1.248 -0.838 0.950 RESID 48 (T): 0.330 0.122 ----- 0.365 0.695 0.456 RESID 49 (P): ----- -0.350 -1.376 1.796 0.726 ----- RESID 50 (V): 1.321 -0.050 -1.679 0.429 0.300 -0.250 RESID 51 (T): -5.185 0.276 1.721 -1.867 0.484 -1.091 RESID 52 (V): -10.303 0.158 1.340 -1.123 0.053 -0.112 RESID 53 (S): -3.722 ----- ----- ----- -0.551 -0.040 RESID 54 (P): ----- 0.120 1.308 -0.066 -0.142 ----- RESID 55 (L): 3.979 0.300 1.873 0.454 1.536 0.677 RESID 56 (D): -1.370 -0.067 0.563 -0.735 -2.561 0.037 RESID 57 (G): -0.897 ----- -0.220 0.471 ----- -0.547 RESID 58 (S): 1.267 -0.085 1.066 0.897 -0.503 0.726 RESID 59 (S): 4.680 -0.036 1.131 1.063 -0.128 0.148 RESID 60 (E): -0.764 -0.002 0.521 2.763 -2.199 0.869 RESID 61 (Q): 1.081 0.054 -2.598 -1.045 -3.732 -0.212 RESID 62 (A): -0.615 0.555 1.098 -0.710 0.017 -0.519 RESID 63 (W): 5.032 -0.548 -1.107 -0.211 -1.781 0.521 RESID 64 (I): 7.577 -0.684 2.964 1.541 -1.444 1.004 RESID 65 (L): 9.755 0.048 0.904 0.918 -2.393 0.329 RESID 66 (R): -1.882 -0.001 0.253 1.213 -0.848 -0.422 RESID 67 (S): 3.110 -0.687 1.090 -1.104 -1.179 -0.264 RESID 68 (Y): 3.875 -0.198 0.417 1.104 -2.263 0.647 RESID 69 (D): -0.585 -0.117 1.754 -0.389 -0.892 -0.637 RESID 70 (S): 7.749 -0.299 1.604 2.374 -1.827 0.471 RESID 71 (N): -1.395 -0.106 -0.095 0.301 -0.189 0.008 RESID 72 (S): -0.584 -0.123 0.288 0.408 0.208 -0.480 RESID 73 (N): -1.472 0.116 -0.425 0.273 -0.117 0.235 RESID 74 (T): -4.852 0.264 3.297 -1.714 1.970 0.377 RESID 75 (W): 2.121 -0.194 0.338 1.288 -0.607 0.105 RESID 76 (T): -1.181 0.186 0.537 -0.074 0.456 0.138 RESID 77 (I): -1.625 -0.197 1.219 1.484 -0.384 0.262 RESID 78 (S): 0.971 0.366 ----- 0.008 -0.057 0.688 RESID 79 (P): ----- -0.287 0.683 0.637 -1.541 ----- RESID 80 (V): -1.180 -0.079 0.421 0.887 0.284 -1.010 RESID 81 (G): -0.731 ----- 0.892 -0.054 ----- 1.388 RESID 82 (S): -3.844 -0.265 ----- -0.398 -0.942 -0.292 RESID 83 (P): ----- -0.063 -0.565 0.664 1.012 ----- RESID 84 (N): 3.281 0.466 0.572 -1.512 0.658 -0.063 RESID 85 (S): 0.852 -0.314 1.049 1.401 -2.427 0.215 RESID 86 (Q): 1.720 0.279 4.565 0.126 1.885 0.207 RESID 87 (I): -1.657 -0.219 -0.689 1.276 0.266 -0.050 RESID 88 (G): 3.269 ----- -1.321 -0.800 ----- 0.576 RESID 89 (W): 2.536 -0.947 0.217 1.729 -0.447 1.651 RESID 90 (G): 2.734 ----- -0.354 0.646 ----- 0.255 RESID 91 (A): 0.492 0.176 0.095 -0.152 -0.397 -0.013 RESID 92 (G): 2.814 ----- -0.198 1.352 ----- 0.725 RESID 93 (N): -3.319 -0.287 -1.040 0.930 -1.337 0.606 RESID 94 (V): 0.961 0.369 ----- -1.662 -0.106 -0.453 RESID 95 (P): ----- -0.250 0.001 -0.880 -1.004 ----- RESID 96 (V): -2.887 -0.284 -0.633 -0.000 1.659 -0.784 RESID 97 (V): 2.433 -0.344 -0.056 1.909 -1.965 1.136 RESID 98 (L): 3.896 -0.045 ----- 0.902 0.293 -0.013 RESID 99 (P): ----- 0.221 ----- -0.526 -0.686 ----- RESID 100 (P): ----- -0.562 1.253 0.502 0.541 ----- RESID 101 (N): -5.590 -0.056 -3.135 0.583 -1.501 -1.975 RESID 102 (N): -2.273 -0.312 -0.547 -0.009 1.162 -0.028 RESID 103 (Y): 2.115 0.348 0.103 -1.191 -0.454 0.322 RESID 104 (V): -0.295 0.306 -1.688 -1.872 0.506 -0.351 RESID 105 (W): -0.873 -0.200 -0.067 -1.202 -0.791 -0.100 RESID 106 (T): 2.189 -0.241 0.552 -0.849 -0.193 0.369 RESID 107 (L): -0.969 -0.314 -1.072 0.454 -0.791 -0.492 RESID 108 (T): -0.927 -0.334 -0.173 0.937 -1.319 -0.355 RESID 109 (L): 2.518 -0.559 -1.861 -0.151 -2.189 0.147 RESID 110 (T): 7.987 0.239 1.293 -0.351 2.055 -0.587 RESID 111 (S): 4.391 0.037 0.104 0.802 -0.245 0.545 RESID 112 (G): 0.868 ----- -0.417 -0.812 ----- 0.729 RESID 113 (G): -1.143 ----- 4.203 -2.732 ----- 0.034 RESID 114 (Y): 4.428 -0.500 1.299 4.489 -4.689 0.900 RESID 115 (N): 6.225 -0.160 0.756 -1.243 -2.045 0.432 RESID 116 (I): 9.546 -0.248 0.193 1.884 -1.204 0.857 RESID 117 (Q): -2.918 1.131 3.168 -0.369 3.769 0.434 RESID 118 (D): -4.507 0.493 0.817 0.225 -1.098 1.180 RESID 119 (G): 8.089 ----- -0.449 0.054 ----- 1.310 RESID 120 (K): -2.655 -0.287 -1.039 0.829 -0.318 -1.513 RESID 121 (R): 0.634 -0.510 -1.862 0.926 -0.606 -0.577 RESID 122 (T): 4.782 0.363 0.546 -1.417 1.855 3.276 RESID 123 (V): 4.138 -0.080 1.378 1.070 2.511 0.209 RESID 124 (S): -1.025 0.808 2.007 1.155 1.807 0.355 RESID 125 (W): 0.800 0.539 1.031 -1.111 1.479 0.437 RESID 126 (S): 2.028 0.008 -1.199 1.288 -0.765 0.702 RESID 127 (L): -4.651 0.534 1.668 -1.150 -1.993 -2.068 RESID 128 (N): 4.853 -0.192 0.057 2.092 -1.643 -0.398 RESID 129 (N): 1.005 0.114 0.773 1.035 0.863 2.210 RESID 130 (A): 5.089 -0.411 -3.144 -0.877 -1.105 2.111 RESID 131 (T): -4.616 -0.245 -0.379 -1.249 0.342 -0.448 RESID 132 (A): -3.285 -0.430 -0.072 1.258 -0.612 0.502 RESID 133 (G): 2.291 ----- -0.945 0.159 ----- 0.130 RESID 134 (E): 1.136 -0.295 0.032 1.045 0.486 -0.035 RESID 135 (E): -3.899 -0.105 -1.029 -0.504 -1.474 -0.350 RESID 136 (V): -1.510 -0.114 -1.834 -0.105 0.323 -1.042 RESID 137 (S): 0.362 0.172 0.866 1.664 -0.833 -0.068 RESID 138 (I): 3.776 -0.982 0.804 0.995 -3.470 0.061 RESID 139 (G): 3.140 ----- -0.219 1.507 ----- -0.038 RESID 140 (A): 6.476 -0.004 0.563 0.512 -0.338 0.219 RESID 141 (D): 1.714 0.195 0.168 -0.759 -0.768 0.171 RESID 142 (A): 3.163 -0.087 1.529 0.225 -0.320 -0.492 RESID 143 (T): 4.854 -0.772 0.470 0.784 -0.143 -0.552 RESID 144 (F): 0.425 -0.687 1.277 3.231 -0.093 0.525 RESID 145 (S): 1.637 0.661 2.682 2.448 -1.993 1.325 RESID 146 (G): 0.965 ----- 1.695 -0.140 ----- -0.645 RESID 147 (R): 5.030 0.725 -0.350 -2.742 -1.288 0.177 RESID 148 (W): -0.972 -0.453 -0.378 -1.077 -0.952 -0.573 RESID 149 (V): 8.000 -0.359 -0.396 0.546 -3.121 0.733 RESID 150 (I): 2.265 -0.210 0.270 1.576 -2.562 -0.455 RESID 151 (E): 3.518 -0.057 -0.332 0.506 -0.721 0.003 RESID 152 (K): 3.124 -0.276 0.798 2.778 -0.085 0.167 DATA CS_STAT_INFO N RMS: 3.615 ppm Count: 134 Average Difference: -1.057 +/- 3.470 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 159 Average Difference: 0.051 +/- 0.382 ppm DATA CS_STAT_INFO C RMS: 1.399 ppm Count: 133 Average Difference: -0.311 +/- 1.369 ppm DATA CS_STAT_INFO CA RMS: 1.253 ppm Count: 145 Average Difference: -0.301 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 131 Average Difference: 0.517 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.767 ppm Count: 134 Average Difference: -0.178 +/- 0.749 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 113.639 -3.724 RESID 2 (G): C 174.091 174.091 173.306 0.785 RESID 2 (G): CA 45.028 45.028 45.458 -0.430 RESID 2 (G): H 8.434 8.434 8.796 -0.362 RESID 3 (H): N 117.650 117.650 119.797 -2.147 RESID 3 (H): CA 55.369 55.369 56.103 -0.734 RESID 3 (H): CB 28.871 28.871 32.108 -3.237 RESID 3 (H): H 8.324 8.324 7.933 0.391 RESID 4 (H): N 119.132 119.132 118.708 0.424 RESID 4 (H): HA 4.644 4.644 4.627 0.017 RESID 4 (H): CA 55.337 55.337 55.304 0.033 RESID 4 (H): CB 29.115 29.115 29.700 -0.585 RESID 4 (H): H 8.502 8.502 7.706 0.796 RESID 6 (H): CB 29.308 29.308 30.347 -1.039 RESID 10 (H): C 174.264 174.264 173.513 0.751 RESID 10 (H): CA 55.507 55.507 55.379 0.128 RESID 10 (H): CB 29.374 29.374 31.827 -2.453 RESID 11 (S): N 118.350 118.350 114.077 4.273 RESID 11 (S): HA 4.407 4.407 4.567 -0.160 RESID 11 (S): C 174.835 174.835 173.532 1.303 RESID 11 (S): CA 58.711 58.711 58.354 0.357 RESID 11 (S): CB 63.792 63.792 64.677 -0.884 RESID 11 (S): H 8.453 8.453 7.346 1.107 RESID 12 (G): N 111.081 111.081 108.978 2.103 RESID 12 (G): C 173.879 173.879 174.324 -0.445 RESID 12 (G): CA 45.406 45.406 45.888 -0.482 RESID 12 (G): H 8.459 8.459 7.855 0.604 RESID 13 (D): N 120.072 120.072 120.337 -0.265 RESID 13 (D): HA 4.652 4.652 4.775 -0.123 RESID 13 (D): C 175.977 175.977 175.602 0.375 RESID 13 (D): CA 54.177 54.177 54.432 -0.255 RESID 13 (D): CB 41.122 41.122 41.972 -0.850 RESID 13 (D): H 8.159 8.159 8.295 -0.136 RESID 14 (S): N 116.998 116.998 114.591 2.407 RESID 14 (S): HA 4.747 4.747 4.836 -0.089 RESID 14 (S): CA 56.503 56.503 56.518 -0.015 RESID 14 (S): CB 63.472 63.472 63.830 -0.358 RESID 14 (S): H 8.224 8.224 7.713 0.511 RESID 15 (P): HA 4.427 4.427 4.520 -0.093 RESID 15 (P): C 176.373 176.373 176.914 -0.541 RESID 15 (P): CA 63.239 63.239 63.571 -0.332 RESID 15 (P): CB 32.142 32.142 32.205 -0.062 RESID 16 (A): N 124.265 124.265 122.056 2.209 RESID 16 (A): HA 4.343 4.343 4.694 -0.351 RESID 16 (A): C 177.516 177.516 176.738 0.778 RESID 16 (A): CA 52.409 52.409 51.706 0.703 RESID 16 (A): CB 19.302 19.302 19.641 -0.339 RESID 16 (A): H 8.302 8.302 8.641 -0.339 RESID 17 (V): N 119.472 119.472 116.763 2.709 RESID 17 (V): HA 4.232 4.232 3.945 0.287 RESID 17 (V): C 176.267 176.267 176.553 -0.286 RESID 17 (V): CA 62.242 62.242 62.287 -0.045 RESID 17 (V): CB 32.976 32.976 32.322 0.654 RESID 17 (V): H 8.045 8.045 7.484 0.561 RESID 18 (T): N 117.998 117.998 117.060 0.938 RESID 18 (T): HA 4.454 4.454 4.521 -0.067 RESID 18 (T): C 174.187 174.187 174.686 -0.499 RESID 18 (T): CA 61.550 61.550 61.787 -0.237 RESID 18 (T): CB 70.159 70.159 69.305 0.854 RESID 18 (T): H 8.266 8.266 8.304 -0.038 RESID 19 (L): N 125.153 125.153 122.325 2.828 RESID 19 (L): HA 4.261 4.261 3.941 0.320 RESID 19 (L): C 175.616 175.616 176.631 -1.015 RESID 19 (L): CA 55.426 55.426 55.731 -0.305 RESID 19 (L): CB 43.375 43.375 41.619 1.756 RESID 19 (L): H 8.060 8.060 8.167 -0.107 RESID 20 (S): N 114.457 114.457 116.231 -1.774 RESID 20 (S): HA 4.928 4.928 4.886 0.042 RESID 20 (S): C 174.117 174.117 173.010 1.107 RESID 20 (S): CA 56.526 56.526 56.996 -0.470 RESID 20 (S): CB 65.679 65.679 65.504 0.175 RESID 20 (S): H 7.266 7.266 7.981 -0.715 RESID 21 (A): N 125.397 125.397 123.988 1.409 RESID 21 (A): HA 4.684 4.684 4.916 -0.232 RESID 21 (A): C 177.941 177.941 177.479 0.462 RESID 21 (A): CA 53.763 53.763 52.367 1.396 RESID 21 (A): CB 19.209 19.209 18.476 0.734 RESID 21 (A): H 8.984 8.984 8.492 0.492 RESID 22 (G): N 109.452 109.452 113.355 -3.903 RESID 22 (G): C 170.335 170.335 172.098 -1.763 RESID 22 (G): CA 45.362 45.362 45.092 0.270 RESID 22 (G): H 8.405 8.405 8.528 -0.123 RESID 23 (N): N 119.618 119.618 118.728 0.890 RESID 23 (N): HA 5.847 5.847 5.741 0.106 RESID 23 (N): C 175.150 175.150 174.647 0.503 RESID 23 (N): CA 51.790 51.790 52.666 -0.876 RESID 23 (N): CB 38.741 38.741 40.636 -1.895 RESID 23 (N): H 8.086 8.086 8.504 -0.418 RESID 24 (Y): N 120.830 120.830 119.389 1.441 RESID 24 (Y): HA 5.226 5.226 5.386 -0.160 RESID 24 (Y): C 175.585 175.585 174.379 1.206 RESID 24 (Y): CA 58.125 58.125 57.071 1.054 RESID 24 (Y): CB 43.818 43.818 43.786 0.032 RESID 24 (Y): H 9.915 9.915 9.183 0.732 RESID 25 (I): N 116.462 116.462 113.865 2.597 RESID 25 (I): HA 5.042 5.042 4.987 0.055 RESID 25 (I): C 175.136 175.136 174.217 0.919 RESID 25 (I): CA 60.603 60.603 59.786 0.817 RESID 25 (I): CB 41.194 41.194 41.757 -0.563 RESID 25 (I): H 9.211 9.211 9.202 0.009 RESID 26 (I): N 124.301 124.301 122.957 1.344 RESID 26 (I): HA 4.964 4.964 5.134 -0.170 RESID 26 (I): C 174.761 174.761 174.696 0.065 RESID 26 (I): CA 60.592 60.592 60.375 0.217 RESID 26 (I): CB 41.053 41.053 40.507 0.546 RESID 26 (I): H 9.545 9.545 9.044 0.501 RESID 27 (Y): N 121.435 121.435 124.080 -2.645 RESID 27 (Y): HA 6.177 6.177 5.460 0.717 RESID 27 (Y): C 173.904 173.904 173.519 0.385 RESID 27 (Y): CA 54.623 54.623 55.252 -0.629 RESID 27 (Y): CB 41.781 41.781 41.037 0.744 RESID 27 (Y): H 9.380 9.380 9.028 0.352 RESID 28 (N): N 122.035 122.035 119.947 2.088 RESID 28 (N): HA 3.764 3.764 4.266 -0.502 RESID 28 (N): C 174.302 174.302 176.001 -1.699 RESID 28 (N): CA 55.126 55.126 53.861 1.266 RESID 28 (N): CB 41.406 41.406 39.970 1.436 RESID 28 (N): H 8.473 8.473 8.535 -0.062 RESID 29 (R): N 121.102 121.102 123.997 -2.895 RESID 29 (R): HA 3.844 3.844 4.131 -0.287 RESID 29 (R): C 173.572 173.572 176.684 -3.112 RESID 29 (R): CA 59.310 59.310 57.793 1.517 RESID 29 (R): CB 30.412 30.412 30.653 -0.241 RESID 29 (R): H 7.757 7.757 8.046 -0.289 RESID 30 (V): N 118.325 118.325 120.964 -2.639 RESID 30 (V): HA 3.929 3.929 4.068 -0.139 RESID 30 (V): C 176.163 176.163 174.948 1.215 RESID 30 (V): CA 62.580 62.580 61.566 1.014 RESID 30 (V): CB 30.309 30.309 32.912 -2.603 RESID 30 (V): H 8.960 8.960 7.977 0.983 RESID 31 (L): N 125.358 125.358 127.331 -1.973 RESID 31 (L): HA 4.467 4.467 4.316 0.151 RESID 31 (L): C 179.102 179.102 177.275 1.827 RESID 31 (L): CA 54.037 54.037 55.312 -1.275 RESID 31 (L): CB 45.624 45.624 42.521 3.103 RESID 31 (L): H 8.840 8.840 8.372 0.468 RESID 32 (S): N 116.871 116.871 116.401 0.470 RESID 32 (S): HA 5.351 5.351 4.785 0.566 RESID 32 (S): CA 57.278 57.278 57.099 0.180 RESID 32 (S): CB 62.111 62.111 63.550 -1.439 RESID 32 (S): H 9.279 9.279 8.517 0.762 RESID 33 (P): HA 3.854 3.854 4.499 -0.645 RESID 33 (P): C 175.113 175.113 176.757 -1.644 RESID 33 (P): CA 65.280 65.280 64.280 1.000 RESID 33 (P): CB 28.497 28.497 31.287 -2.790 RESID 34 (R): N 110.154 110.154 119.037 -8.883 RESID 34 (R): HA 4.466 4.466 4.447 0.019 RESID 34 (R): C 176.792 176.792 176.628 0.164 RESID 34 (R): CA 54.474 54.474 54.927 -0.453 RESID 34 (R): CB 30.594 30.594 31.036 -0.442 RESID 34 (R): H 7.229 7.229 7.658 -0.429 RESID 35 (G): N 110.075 110.075 108.136 1.939 RESID 35 (G): C 173.280 173.280 173.969 -0.689 RESID 35 (G): CA 46.991 46.991 44.758 2.233 RESID 35 (G): H 8.564 8.564 7.773 0.791 RESID 36 (E): N 116.756 116.756 120.024 -3.268 RESID 36 (E): HA 4.340 4.340 4.703 -0.363 RESID 36 (E): C 176.837 176.837 175.680 1.157 RESID 36 (E): CA 54.943 54.943 54.333 0.610 RESID 36 (E): CB 30.163 30.163 33.252 -3.090 RESID 36 (E): H 7.744 7.744 8.076 -0.332 RESID 37 (K): N 123.737 123.737 121.503 2.234 RESID 37 (K): HA 4.401 4.401 4.251 0.150 RESID 37 (K): C 176.061 176.061 175.799 0.262 RESID 37 (K): CA 56.873 56.873 57.200 -0.327 RESID 37 (K): CB 33.647 33.647 33.169 0.478 RESID 37 (K): H 8.646 8.646 8.550 0.096 RESID 38 (L): N 126.529 126.529 122.916 3.613 RESID 38 (L): HA 4.226 4.226 5.138 -0.912 RESID 38 (L): C 174.352 174.352 175.143 -0.791 RESID 38 (L): CA 53.322 53.322 53.834 -0.512 RESID 38 (L): CB 41.666 41.666 44.312 -2.646 RESID 38 (L): H 10.448 10.448 8.778 1.670 RESID 39 (A): N 126.895 126.895 125.162 1.733 RESID 39 (A): HA 5.227 5.227 5.484 -0.257 RESID 39 (A): C 178.749 178.749 176.363 2.386 RESID 39 (A): CA 50.226 50.226 49.566 0.660 RESID 39 (A): CB 21.509 21.509 23.061 -1.552 RESID 39 (A): H 8.758 8.758 9.255 -0.497 RESID 40 (L): N 126.597 126.597 122.476 4.121 RESID 40 (L): HA 4.337 4.337 4.643 -0.306 RESID 40 (L): C 178.329 178.329 177.454 0.875 RESID 40 (L): CA 56.886 56.886 55.586 1.300 RESID 40 (L): CB 43.309 43.309 41.717 1.592 RESID 40 (L): H 9.642 9.642 8.495 1.147 RESID 41 (T): N 126.452 126.452 120.377 6.075 RESID 41 (T): HA 4.914 4.914 5.262 -0.348 RESID 41 (T): C 172.464 172.464 173.516 -1.052 RESID 41 (T): CA 63.267 63.267 61.269 1.998 RESID 41 (T): CB 71.866 71.866 71.765 0.101 RESID 41 (T): H 9.790 9.790 9.069 0.721 RESID 42 (Y): N 130.518 130.518 128.492 2.026 RESID 42 (Y): HA 5.083 5.083 4.429 0.654 RESID 42 (Y): CA 53.910 53.910 58.221 -4.311 RESID 42 (Y): CB 39.107 39.107 39.401 -0.294 RESID 42 (Y): H 9.413 9.413 8.788 0.625 RESID 43 (P): HA 4.461 4.461 4.358 0.103 RESID 43 (P): CA 63.438 63.438 63.041 0.397 RESID 43 (P): CB 32.675 32.675 33.031 -0.356 RESID 44 (G): C 171.689 171.689 173.474 -1.785 RESID 44 (G): CA 45.669 45.669 44.628 1.041 RESID 45 (R): N 113.951 113.951 117.689 -3.738 RESID 45 (R): HA 4.557 4.557 4.743 -0.186 RESID 45 (R): C 175.167 175.167 174.402 0.765 RESID 45 (R): CA 54.144 54.144 54.070 0.074 RESID 45 (R): CB 33.350 33.350 31.658 1.692 RESID 45 (R): H 6.426 6.426 7.415 -0.989 RESID 46 (Q): N 119.093 119.093 119.490 -0.397 RESID 46 (Q): HA 4.423 4.423 4.347 0.076 RESID 46 (Q): C 177.310 177.310 176.745 0.565 RESID 46 (Q): CA 56.636 56.636 56.593 0.043 RESID 46 (Q): CB 30.478 30.478 29.029 1.449 RESID 46 (Q): H 8.684 8.684 8.494 0.190 RESID 47 (R): N 113.762 113.762 116.561 -2.799 RESID 47 (R): HA 3.511 3.511 4.064 -0.553 RESID 47 (R): C 174.095 174.095 175.195 -1.100 RESID 47 (R): CA 58.815 58.815 57.248 1.567 RESID 47 (R): CB 27.785 27.785 27.561 0.224 RESID 47 (R): H 9.748 9.748 8.573 1.175 RESID 48 (T): N 114.684 114.684 109.705 4.979 RESID 48 (T): HA 4.906 4.906 4.822 0.084 RESID 48 (T): CA 60.152 60.152 58.547 1.605 RESID 48 (T): CB 72.019 72.019 70.066 1.953 RESID 48 (T): H 8.141 8.141 7.665 0.476 RESID 49 (P): HA 4.342 4.342 4.587 -0.245 RESID 49 (P): C 175.445 175.445 176.640 -1.195 RESID 49 (P): CA 64.097 64.097 62.877 1.220 RESID 49 (P): CB 32.827 32.827 31.991 0.836 RESID 50 (V): N 123.235 123.235 122.871 0.364 RESID 50 (V): HA 3.916 3.916 3.895 0.021 RESID 50 (V): C 174.498 174.498 176.490 -1.992 RESID 50 (V): CA 64.022 64.022 64.013 0.009 RESID 50 (V): CB 32.277 32.277 31.915 0.362 RESID 50 (V): H 8.185 8.185 8.312 -0.127 RESID 51 (T): N 113.767 113.767 121.976 -8.209 RESID 51 (T): HA 5.340 5.340 4.803 0.537 RESID 51 (T): C 174.791 174.791 173.525 1.266 RESID 51 (T): CA 59.203 59.203 61.362 -2.159 RESID 51 (T): CB 72.699 72.699 71.247 1.452 RESID 51 (T): H 7.049 7.049 8.356 -1.307 RESID 52 (V): N 107.297 107.297 121.584 -14.287 RESID 52 (V): HA 5.502 5.502 5.141 0.361 RESID 52 (V): C 175.630 175.630 174.671 0.959 RESID 52 (V): CA 58.533 58.533 61.195 -2.662 RESID 52 (V): CB 34.843 34.843 35.430 -0.587 RESID 52 (V): H 8.051 8.051 8.809 -0.758 RESID 53 (S): N 114.419 114.419 119.851 -5.432 RESID 53 (S): CB 64.703 64.703 65.809 -1.106 RESID 53 (S): H 8.648 8.648 8.598 0.050 RESID 54 (P): HA 4.757 4.757 4.607 0.150 RESID 54 (P): C 177.708 177.708 176.335 1.373 RESID 54 (P): CA 63.398 63.398 63.490 -0.092 RESID 54 (P): CB 31.916 31.916 32.125 -0.209 RESID 55 (L): N 128.615 128.615 124.942 3.673 RESID 55 (L): HA 4.486 4.486 4.150 0.336 RESID 55 (L): C 178.618 178.618 176.604 2.014 RESID 55 (L): CA 56.290 56.290 55.876 0.414 RESID 55 (L): CB 43.540 43.540 41.964 1.576 RESID 55 (L): H 8.680 8.680 8.236 0.444 RESID 56 (D): N 126.056 126.056 127.436 -1.380 RESID 56 (D): HA 4.725 4.725 4.783 -0.058 RESID 56 (D): C 177.449 177.449 176.912 0.537 RESID 56 (D): CA 53.278 53.278 54.005 -0.727 RESID 56 (D): CB 41.006 41.006 43.535 -2.529 RESID 56 (D): H 9.686 9.686 9.607 0.079 RESID 57 (G): N 109.161 109.161 110.087 -0.926 RESID 57 (G): C 174.411 174.411 174.603 -0.192 RESID 57 (G): CA 46.036 46.036 45.552 0.484 RESID 57 (G): H 8.138 8.138 8.745 -0.607 RESID 58 (S): N 116.057 116.057 114.930 1.127 RESID 58 (S): HA 4.311 4.311 4.423 -0.112 RESID 58 (S): C 177.216 177.216 176.299 0.917 RESID 58 (S): CA 58.466 58.466 57.536 0.930 RESID 58 (S): CB 64.620 64.620 64.779 -0.159 RESID 58 (S): H 8.162 8.162 7.487 0.675 RESID 59 (S): N 119.805 119.805 116.294 3.511 RESID 59 (S): HA 4.041 4.041 4.093 -0.052 RESID 59 (S): C 176.656 176.656 175.097 1.559 RESID 59 (S): CA 61.602 61.602 60.810 0.792 RESID 59 (S): CB 62.661 62.661 62.748 -0.087 RESID 59 (S): H 9.019 9.019 8.841 0.178 RESID 60 (E): N 118.614 118.614 118.313 0.301 RESID 60 (E): HA 4.241 4.241 4.175 0.066 RESID 60 (E): C 177.218 177.218 176.554 0.664 RESID 60 (E): CA 59.511 59.511 56.724 2.787 RESID 60 (E): CB 27.719 27.719 29.839 -2.120 RESID 60 (E): H 8.519 8.519 7.621 0.898 RESID 61 (Q): N 118.739 118.739 117.581 1.158 RESID 61 (Q): HA 5.161 5.161 5.031 0.130 RESID 61 (Q): C 173.161 173.161 175.631 -2.470 RESID 61 (Q): CA 54.258 54.258 55.179 -0.921 RESID 61 (Q): CB 27.939 27.939 31.528 -3.589 RESID 61 (Q): H 7.666 7.666 7.900 -0.234 RESID 62 (A): N 122.479 122.479 122.965 -0.486 RESID 62 (A): HA 5.068 5.068 4.472 0.596 RESID 62 (A): C 176.567 176.567 175.715 0.852 RESID 62 (A): CA 51.141 51.141 52.042 -0.901 RESID 62 (A): CB 20.693 20.693 20.479 0.214 RESID 62 (A): H 7.228 7.228 7.581 -0.353 RESID 63 (W): N 124.886 124.886 121.086 3.800 RESID 63 (W): HA 4.960 4.960 5.536 -0.576 RESID 63 (W): C 174.271 174.271 175.555 -1.284 RESID 63 (W): CA 55.876 55.876 56.050 -0.174 RESID 63 (W): CB 32.019 32.019 33.776 -1.757 RESID 63 (W): H 9.568 9.568 9.141 0.427 RESID 64 (I): N 122.573 122.573 114.846 7.727 RESID 64 (I): HA 4.716 4.716 5.360 -0.644 RESID 64 (I): C 177.143 177.143 173.941 3.202 RESID 64 (I): CA 61.031 61.031 59.544 1.487 RESID 64 (I): CB 40.329 40.329 42.184 -1.855 RESID 64 (I): H 10.260 10.260 9.257 1.003 RESID 65 (L): N 132.354 132.354 122.818 9.536 RESID 65 (L): HA 5.500 5.500 5.333 0.167 RESID 65 (L): C 177.014 177.014 176.085 0.929 RESID 65 (L): CA 54.239 54.239 53.331 0.908 RESID 65 (L): CB 42.436 42.436 44.149 -1.713 RESID 65 (L): H 9.424 9.424 9.103 0.321 RESID 66 (R): N 120.491 120.491 123.129 -2.638 RESID 66 (R): HA 4.870 4.870 4.864 0.006 RESID 66 (R): C 175.205 175.205 175.036 0.169 RESID 66 (R): CA 54.930 54.930 53.870 1.060 RESID 66 (R): CB 32.930 32.930 33.759 -0.829 RESID 66 (R): H 8.395 8.395 8.997 -0.602 RESID 67 (S): N 119.783 119.783 116.858 2.925 RESID 67 (S): HA 3.068 3.068 3.529 -0.461 RESID 67 (S): C 174.554 174.554 173.413 1.141 RESID 67 (S): CA 58.564 58.564 59.377 -0.813 RESID 67 (S): CB 62.516 62.516 63.617 -1.101 RESID 67 (S): H 8.571 8.571 8.779 -0.208 RESID 68 (Y): N 130.761 130.761 126.360 4.401 RESID 68 (Y): HA 4.442 4.442 4.587 -0.145 RESID 68 (Y): C 174.497 174.497 174.330 0.167 RESID 68 (Y): CA 59.703 59.703 58.992 0.711 RESID 68 (Y): CB 39.136 39.136 41.499 -2.363 RESID 68 (Y): H 8.524 8.524 7.829 0.695 RESID 69 (D): N 116.748 116.748 117.797 -1.049 RESID 69 (D): HA 4.585 4.585 4.707 -0.122 RESID 69 (D): C 176.343 176.343 175.000 1.343 RESID 69 (D): CA 52.870 52.870 53.471 -0.601 RESID 69 (D): CB 41.874 41.874 43.043 -1.169 RESID 69 (D): H 6.988 6.988 7.713 -0.725 RESID 70 (S): N 123.125 123.125 117.238 5.887 RESID 70 (S): HA 4.256 4.256 4.600 -0.344 RESID 70 (S): C 177.052 177.052 174.325 2.727 RESID 70 (S): CA 60.839 60.839 58.907 1.932 RESID 70 (S): CB 62.553 62.553 64.393 -1.840 RESID 70 (S): H 8.754 8.754 8.484 0.270 RESID 71 (N): N 119.889 119.889 119.520 0.369 RESID 71 (N): HA 4.536 4.536 4.837 -0.301 RESID 71 (N): C 176.267 176.267 176.385 -0.118 RESID 71 (N): CA 55.799 55.799 53.838 1.961 RESID 71 (N): CB 38.577 38.577 39.182 -0.605 RESID 71 (N): H 8.314 8.314 8.562 -0.248 RESID 72 (S): N 112.068 112.068 115.033 -2.965 RESID 72 (S): HA 4.540 4.540 4.597 -0.057 RESID 72 (S): C 173.732 173.732 174.228 -0.496 RESID 72 (S): CA 57.751 57.751 57.974 -0.223 RESID 72 (S): CB 63.985 63.985 64.393 -0.408 RESID 72 (S): H 7.520 7.520 8.737 -1.217 RESID 73 (N): N 117.412 117.412 119.065 -1.653 RESID 73 (N): HA 4.476 4.476 4.459 0.017 RESID 73 (N): C 173.430 173.430 173.661 -0.231 RESID 73 (N): CA 54.537 54.537 54.445 0.092 RESID 73 (N): CB 37.089 37.089 37.147 -0.058 RESID 73 (N): H 7.881 7.881 8.584 -0.703 RESID 74 (T): N 103.610 103.610 107.653 -4.043 RESID 74 (T): HA 5.507 5.507 5.443 0.064 RESID 74 (T): C 177.237 177.237 173.632 3.605 RESID 74 (T): CA 59.633 59.633 60.484 -0.851 RESID 74 (T): CB 72.103 72.103 70.870 1.233 RESID 74 (T): H 7.727 7.727 7.353 0.374 RESID 75 (W): N 124.666 124.666 122.588 2.078 RESID 75 (W): HA 5.170 5.170 5.320 -0.150 RESID 75 (W): C 176.062 176.062 175.452 0.610 RESID 75 (W): CA 57.663 57.663 56.757 0.906 RESID 75 (W): CB 33.213 33.213 33.997 -0.784 RESID 75 (W): H 9.409 9.409 9.303 0.106 RESID 76 (T): N 110.767 110.767 109.900 0.867 RESID 76 (T): HA 5.092 5.092 4.999 0.093 RESID 76 (T): C 174.551 174.551 173.275 1.276 RESID 76 (T): CA 60.584 60.584 60.439 0.145 RESID 76 (T): CB 71.472 71.472 71.615 -0.143 RESID 76 (T): H 9.430 9.430 9.326 0.104 RESID 77 (I): N 121.419 121.419 122.493 -1.074 RESID 77 (I): HA 5.065 5.065 5.379 -0.314 RESID 77 (I): C 176.155 176.155 174.784 1.371 RESID 77 (I): CA 61.926 61.926 60.267 1.659 RESID 77 (I): CB 40.811 40.811 41.771 -0.960 RESID 77 (I): H 9.196 9.196 9.018 0.178 RESID 78 (S): N 121.963 121.963 119.760 2.203 RESID 78 (S): HA 5.584 5.584 5.318 0.266 RESID 78 (S): CA 55.733 55.733 55.517 0.216 RESID 78 (S): CB 65.891 65.891 65.153 0.738 RESID 78 (S): H 9.133 9.133 8.615 0.518 RESID 79 (P): HA 3.814 3.814 4.189 -0.375 RESID 79 (P): C 178.105 178.105 177.581 0.524 RESID 79 (P): CA 62.746 62.746 62.024 0.722 RESID 79 (P): CB 30.216 30.216 32.041 -1.825 RESID 80 (V): N 121.939 121.939 122.724 -0.785 RESID 80 (V): HA 3.559 3.559 3.703 -0.144 RESID 80 (V): C 177.678 177.678 177.302 0.376 RESID 80 (V): CA 66.091 66.091 65.154 0.937 RESID 80 (V): CB 31.550 31.550 31.315 0.235 RESID 80 (V): H 7.345 7.345 8.451 -1.106 RESID 81 (G): N 104.563 104.563 106.741 -2.178 RESID 81 (G): C 174.942 174.942 174.364 0.578 RESID 81 (G): CA 45.103 45.103 45.636 -0.533 RESID 81 (G): H 8.945 8.945 7.929 1.016 RESID 82 (S): N 111.874 111.874 115.186 -3.312 RESID 82 (S): HA 4.619 4.619 5.022 -0.403 RESID 82 (S): CA 55.607 55.607 55.962 -0.355 RESID 82 (S): CB 62.293 62.293 63.764 -1.471 RESID 82 (S): H 6.959 6.959 7.338 -0.379 RESID 83 (P): HA 4.329 4.329 4.370 -0.041 RESID 83 (P): C 176.569 176.569 177.143 -0.574 RESID 83 (P): CA 65.265 65.265 64.225 1.040 RESID 83 (P): CB 32.753 32.753 31.916 0.837 RESID 84 (N): N 116.421 116.421 113.659 2.762 RESID 84 (N): HA 4.982 4.982 4.533 0.449 RESID 84 (N): C 175.953 175.953 175.372 0.581 RESID 84 (N): CA 52.887 52.887 54.444 -1.557 RESID 84 (N): CB 38.821 38.821 38.158 0.663 RESID 84 (N): H 8.489 8.489 8.602 -0.113 RESID 85 (S): N 114.678 114.678 114.243 0.435 RESID 85 (S): HA 4.613 4.613 4.998 -0.385 RESID 85 (S): C 172.917 172.917 171.950 0.967 RESID 85 (S): CA 59.267 59.267 57.706 1.561 RESID 85 (S): CB 64.480 64.480 66.987 -2.506 RESID 85 (S): H 7.982 7.982 7.727 0.255 RESID 86 (Q): N 118.988 118.988 119.453 -0.465 RESID 86 (Q): HA 5.451 5.451 5.123 0.328 RESID 86 (Q): C 179.177 179.177 174.566 4.611 RESID 86 (Q): CA 54.365 54.365 54.898 -0.533 RESID 86 (Q): CB 34.650 34.650 33.684 0.966 RESID 86 (Q): H 9.414 9.414 9.030 0.384 RESID 87 (I): N 119.732 119.732 123.383 -3.651 RESID 87 (I): HA 4.634 4.634 4.505 0.129 RESID 87 (I): C 176.507 176.507 176.324 0.183 RESID 87 (I): CA 63.494 63.494 62.229 1.265 RESID 87 (I): CB 38.268 38.268 37.980 0.288 RESID 87 (I): H 8.863 8.863 8.894 -0.031 RESID 88 (G): N 118.300 118.300 114.074 4.226 RESID 88 (G): C 170.546 170.546 172.617 -2.071 RESID 88 (G): CA 43.391 43.391 44.264 -0.873 RESID 88 (G): H 9.739 9.739 8.912 0.827 RESID 89 (W): N 126.107 126.107 121.255 4.852 RESID 89 (W): HA 4.512 4.512 4.883 -0.371 RESID 89 (W): C 176.074 176.074 176.964 -0.890 RESID 89 (W): CA 56.162 56.162 57.796 -1.634 RESID 89 (W): CB 30.349 30.349 30.660 -0.310 RESID 89 (W): H 9.872 9.872 8.352 1.520 RESID 90 (G): N 115.792 115.792 106.542 9.250 RESID 90 (G): C 174.246 174.246 173.318 0.928 RESID 90 (G): CA 45.360 45.360 44.757 0.603 RESID 90 (G): H 8.953 8.953 8.497 0.456 RESID 91 (A): N 123.941 123.941 121.085 2.856 RESID 91 (A): HA 4.231 4.231 3.754 0.477 RESID 91 (A): C 178.553 178.553 177.198 1.355 RESID 91 (A): CA 53.493 53.493 53.330 0.163 RESID 91 (A): CB 18.327 18.327 17.035 1.292 RESID 91 (A): H 8.361 8.361 8.059 0.302 RESID 92 (G): N 109.115 109.115 105.832 3.283 RESID 92 (G): C 174.443 174.443 174.047 0.396 RESID 92 (G): CA 45.222 45.222 44.223 0.999 RESID 92 (G): H 8.814 8.814 8.374 0.440 RESID 93 (N): N 114.247 114.247 116.393 -2.146 RESID 93 (N): HA 4.417 4.417 4.906 -0.489 RESID 93 (N): C 172.621 172.621 173.574 -0.953 RESID 93 (N): CA 55.183 55.183 54.056 1.127 RESID 93 (N): CB 36.270 36.270 37.510 -1.240 RESID 93 (N): H 8.623 8.623 8.632 -0.009 RESID 94 (V): N 112.572 112.572 111.909 0.663 RESID 94 (V): HA 5.100 5.100 4.687 0.413 RESID 94 (V): CA 56.702 56.702 58.036 -1.334 RESID 94 (V): CB 34.101 34.101 34.902 -0.801 RESID 94 (V): H 6.953 6.953 7.619 -0.666 RESID 95 (P): HA 4.885 4.885 4.941 -0.056 RESID 95 (P): C 176.117 176.117 175.700 0.417 RESID 95 (P): CA 61.249 61.249 61.829 -0.580 RESID 95 (P): CB 30.763 30.763 31.864 -1.101 RESID 96 (V): N 113.170 113.170 122.050 -8.880 RESID 96 (V): HA 4.724 4.724 4.577 0.147 RESID 96 (V): C 173.693 173.693 174.830 -1.137 RESID 96 (V): CA 58.947 58.947 61.054 -2.107 RESID 96 (V): CB 37.392 37.392 36.172 1.220 RESID 96 (V): H 8.228 8.228 9.001 -0.773 RESID 97 (V): N 122.149 122.149 126.570 -4.421 RESID 97 (V): HA 4.662 4.662 4.637 0.025 RESID 97 (V): C 174.817 174.817 174.310 0.507 RESID 97 (V): CA 63.524 63.524 61.736 1.788 RESID 97 (V): CB 31.364 31.364 32.439 -1.075 RESID 97 (V): H 8.900 8.900 8.062 0.838 RESID 98 (L): N 129.879 129.879 128.338 1.541 RESID 98 (L): HA 5.052 5.052 4.962 0.090 RESID 98 (L): CA 52.739 52.739 51.842 0.897 RESID 98 (L): CB 46.171 46.171 45.152 1.019 RESID 98 (L): H 9.327 9.327 9.229 0.098 RESID 99 (P): HA 4.774 4.774 4.643 0.131 RESID 99 (P): CA 61.511 61.511 61.886 -0.375 RESID 99 (P): CB 30.469 30.469 31.256 -0.787 RESID 100 (P): HA 3.943 3.943 4.409 -0.466 RESID 100 (P): C 177.238 177.238 175.638 1.600 RESID 100 (P): CA 63.927 63.927 63.511 0.416 RESID 100 (P): CB 32.376 32.376 31.655 0.721 RESID 101 (N): N 118.409 118.409 123.828 -5.419 RESID 101 (N): HA 4.476 4.476 4.545 -0.069 RESID 101 (N): C 170.708 170.708 173.551 -2.843 RESID 101 (N): CA 53.024 53.024 52.504 0.520 RESID 101 (N): CB 37.551 37.551 38.569 -1.018 RESID 101 (N): H 6.971 6.971 7.979 -1.008 RESID 102 (N): N 112.776 112.776 114.184 -1.408 RESID 102 (N): HA 3.787 3.787 4.227 -0.440 RESID 102 (N): C 173.806 173.806 175.041 -1.235 RESID 102 (N): CA 54.087 54.087 53.820 0.267 RESID 102 (N): CB 37.185 37.185 35.814 1.371 RESID 102 (N): H 7.970 7.970 8.103 -0.133 RESID 103 (Y): N 119.975 119.975 118.226 1.749 RESID 103 (Y): HA 4.543 4.543 4.317 0.226 RESID 103 (Y): C 175.661 175.661 175.173 0.488 RESID 103 (Y): CA 57.839 57.839 57.382 0.457 RESID 103 (Y): CB 38.096 38.096 35.891 2.205 RESID 103 (Y): H 7.765 7.765 8.329 -0.564 RESID 104 (V): N 115.353 115.353 115.563 -0.210 RESID 104 (V): HA 5.177 5.177 4.204 0.973 RESID 104 (V): C 172.244 172.244 175.515 -3.271 RESID 104 (V): CA 57.607 57.607 61.233 -3.626 RESID 104 (V): CB 35.973 35.973 32.116 3.857 RESID 104 (V): H 7.325 7.325 7.526 -0.201 RESID 105 (W): N 118.723 118.723 122.707 -3.984 RESID 105 (W): HA 4.827 4.827 4.844 -0.017 RESID 105 (W): C 175.772 175.772 175.699 0.073 RESID 105 (W): CA 54.765 54.765 55.667 -0.902 RESID 105 (W): CB 32.498 32.498 33.320 -0.822 RESID 105 (W): H 8.835 8.835 8.845 -0.010 RESID 106 (T): N 121.468 121.468 118.359 3.109 RESID 106 (T): HA 4.883 4.883 5.308 -0.425 RESID 106 (T): C 174.459 174.459 173.568 0.891 RESID 106 (T): CA 62.125 62.125 62.382 -0.257 RESID 106 (T): CB 69.467 69.467 70.106 -0.639 RESID 106 (T): H 9.571 9.571 9.085 0.486 RESID 107 (L): N 127.098 127.098 126.825 0.273 RESID 107 (L): HA 4.822 4.822 5.199 -0.377 RESID 107 (L): C 175.229 175.229 176.714 -1.485 RESID 107 (L): CA 53.582 53.582 53.010 0.572 RESID 107 (L): CB 41.399 41.399 44.019 -2.620 RESID 107 (L): H 7.619 7.619 8.116 -0.497 RESID 108 (T): N 119.647 119.647 119.302 0.345 RESID 108 (T): HA 4.386 4.386 4.582 -0.196 RESID 108 (T): C 173.286 173.286 172.552 0.734 RESID 108 (T): CA 62.217 62.217 61.104 1.113 RESID 108 (T): CB 70.076 70.076 71.462 -1.386 RESID 108 (T): H 8.068 8.068 8.687 -0.619 RESID 109 (L): N 130.409 130.409 128.194 2.215 RESID 109 (L): HA 3.510 3.510 4.329 -0.819 RESID 109 (L): C 175.179 175.179 175.956 -0.777 RESID 109 (L): CA 55.277 55.277 53.587 1.690 RESID 109 (L): CB 40.598 40.598 43.194 -2.596 RESID 109 (L): H 8.900 8.900 8.620 0.280 RESID 110 (T): N 120.205 120.205 115.234 4.971 RESID 110 (T): HA 4.894 4.894 4.727 0.167 RESID 110 (T): C 176.376 176.376 175.736 0.640 RESID 110 (T): CA 60.103 60.103 60.232 -0.129 RESID 110 (T): CB 72.953 72.953 70.910 2.043 RESID 110 (T): H 7.665 7.665 8.431 -0.766 RESID 111 (S): N 117.022 117.022 115.964 1.058 RESID 111 (S): HA 4.190 4.190 4.179 0.011 RESID 111 (S): C 174.720 174.720 174.785 -0.065 RESID 111 (S): CA 60.745 60.745 59.913 0.832 RESID 111 (S): CB 62.659 62.659 62.839 -0.180 RESID 111 (S): H 9.133 9.133 8.763 0.370 RESID 112 (G): N 107.314 107.314 107.705 -0.391 RESID 112 (G): C 172.942 172.942 172.523 0.419 RESID 112 (G): CA 44.142 44.142 45.209 -1.067 RESID 112 (G): H 8.239 8.239 7.454 0.785 RESID 113 (G): N 105.588 105.588 107.510 -1.922 RESID 113 (G): C 175.795 175.795 171.979 3.816 RESID 113 (G): CA 42.724 42.724 45.812 -3.088 RESID 113 (G): H 7.433 7.433 7.452 -0.019 RESID 114 (Y): N 121.585 121.585 118.579 3.006 RESID 114 (Y): HA 4.842 4.842 5.391 -0.549 RESID 114 (Y): C 175.587 175.587 174.608 0.979 RESID 114 (Y): CA 61.238 61.238 56.652 4.586 RESID 114 (Y): CB 38.793 38.793 43.385 -4.592 RESID 114 (Y): H 9.691 9.691 8.818 0.873 RESID 115 (N): N 123.303 123.303 116.778 6.525 RESID 115 (N): HA 5.075 5.075 5.257 -0.182 RESID 115 (N): C 174.239 174.239 173.224 1.015 RESID 115 (N): CA 51.065 51.065 52.740 -1.675 RESID 115 (N): CB 40.542 40.542 43.301 -2.759 RESID 115 (N): H 9.363 9.363 9.048 0.315 RESID 116 (I): N 130.562 130.562 120.468 10.094 RESID 116 (I): HA 4.236 4.236 4.474 -0.238 RESID 116 (I): C 173.936 173.936 173.982 -0.046 RESID 116 (I): CA 62.066 62.066 60.173 1.893 RESID 116 (I): CB 37.326 37.326 39.358 -2.032 RESID 116 (I): H 9.468 9.468 8.556 0.912 RESID 117 (Q): N 121.811 121.811 124.525 -2.714 RESID 117 (Q): HA 5.870 5.870 4.838 1.032 RESID 117 (Q): C 177.747 177.747 174.602 3.145 RESID 117 (Q): CA 53.156 53.156 53.592 -0.436 RESID 117 (Q): CB 37.420 37.420 33.968 3.452 RESID 117 (Q): H 8.836 8.836 8.910 -0.074 RESID 118 (D): N 116.489 116.489 120.444 -3.955 RESID 118 (D): HA 4.827 4.827 4.497 0.330 RESID 118 (D): C 178.434 178.434 177.575 0.859 RESID 118 (D): CA 54.701 54.701 54.453 0.249 RESID 118 (D): CB 39.993 39.993 41.151 -1.157 RESID 118 (D): H 9.492 9.492 8.245 1.247 RESID 119 (G): N 113.761 113.761 106.253 7.508 RESID 119 (G): C 174.130 174.130 174.870 -0.740 RESID 119 (G): CA 46.711 46.711 46.572 0.139 RESID 119 (G): H 10.193 10.193 8.753 1.440 RESID 120 (K): N 114.165 114.165 118.644 -4.479 RESID 120 (K): HA 4.346 4.346 4.481 -0.135 RESID 120 (K): C 175.032 175.032 176.400 -1.368 RESID 120 (K): CA 55.737 55.737 54.838 0.899 RESID 120 (K): CB 32.698 32.698 33.973 -1.275 RESID 120 (K): H 6.552 6.552 7.651 -1.099 RESID 121 (R): N 116.377 116.377 121.103 -4.726 RESID 121 (R): HA 3.562 3.562 4.131 -0.569 RESID 121 (R): C 175.048 175.048 175.743 -0.695 RESID 121 (R): CA 58.164 58.164 57.283 0.881 RESID 121 (R): CB 26.672 26.672 27.944 -1.272 RESID 121 (R): H 7.608 7.608 8.047 -0.439 RESID 122 (T): N 113.874 113.874 111.322 2.552 RESID 122 (T): HA 4.518 4.518 4.435 0.083 RESID 122 (T): C 175.283 175.283 174.004 1.279 RESID 122 (T): CA 62.744 62.744 61.879 0.865 RESID 122 (T): CB 71.739 71.739 71.154 0.585 RESID 122 (T): H 11.293 11.293 9.291 2.002 RESID 123 (V): N 118.928 118.928 116.370 2.558 RESID 123 (V): HA 4.786 4.786 4.851 -0.065 RESID 123 (V): C 174.592 174.592 173.538 1.054 RESID 123 (V): CA 60.369 60.369 60.352 0.017 RESID 123 (V): CB 37.229 37.229 34.919 2.310 RESID 123 (V): H 8.265 8.265 8.468 -0.203 RESID 124 (S): N 112.714 112.714 113.995 -1.281 RESID 124 (S): HA 5.812 5.812 5.109 0.703 RESID 124 (S): C 175.334 175.334 173.525 1.809 RESID 124 (S): CA 57.979 57.979 57.037 0.942 RESID 124 (S): CB 67.321 67.321 66.113 1.208 RESID 124 (S): H 9.127 9.127 8.889 0.238 RESID 125 (W): N 125.209 125.209 125.168 0.041 RESID 125 (W): HA 5.627 5.627 5.207 0.420 RESID 125 (W): C 178.008 178.008 177.366 0.642 RESID 125 (W): CA 55.392 55.392 55.954 -0.562 RESID 125 (W): CB 29.926 29.926 28.706 1.220 RESID 125 (W): H 8.887 8.887 8.140 0.747 RESID 126 (S): N 119.520 119.520 114.912 4.608 RESID 126 (S): HA 5.432 5.432 5.558 -0.126 RESID 126 (S): C 171.577 171.577 173.073 -1.496 RESID 126 (S): CA 58.607 58.607 57.074 1.533 RESID 126 (S): CB 66.261 66.261 66.758 -0.497 RESID 126 (S): H 9.869 9.869 9.316 0.553 RESID 127 (L): N 113.677 113.677 118.422 -4.745 RESID 127 (L): HA 5.130 5.130 4.610 0.520 RESID 127 (L): C 176.487 176.487 175.874 0.613 RESID 127 (L): CA 52.512 52.512 53.622 -1.110 RESID 127 (L): CB 43.580 43.580 44.784 -1.204 RESID 127 (L): H 6.534 6.534 8.607 -2.073 RESID 128 (N): N 121.694 121.694 116.993 4.701 RESID 128 (N): HA 4.660 4.660 4.814 -0.154 RESID 128 (N): C 175.425 175.425 175.605 -0.180 RESID 128 (N): CA 55.952 55.952 54.148 1.804 RESID 128 (N): CB 39.232 39.232 41.475 -2.243 RESID 128 (N): H 8.680 8.680 9.327 -0.647 RESID 129 (N): N 118.808 118.808 117.954 0.854 RESID 129 (N): HA 4.986 4.986 4.873 0.113 RESID 129 (N): C 175.767 175.767 175.120 0.647 RESID 129 (N): CA 54.061 54.061 53.391 0.670 RESID 129 (N): CB 41.171 41.171 40.333 0.838 RESID 129 (N): H 10.684 10.684 8.822 1.862 RESID 130 (A): N 127.747 127.747 123.199 4.548 RESID 130 (A): HA 3.556 3.556 4.032 -0.476 RESID 130 (A): C 172.520 172.520 175.838 -3.318 RESID 130 (A): CA 52.587 52.587 53.366 -0.779 RESID 130 (A): CB 16.178 16.178 17.622 -1.444 RESID 130 (A): H 10.346 10.346 8.557 1.789 RESID 131 (T): N 105.530 105.530 108.651 -3.121 RESID 131 (T): HA 4.446 4.446 4.559 -0.113 RESID 131 (T): C 173.606 173.606 174.294 -0.688 RESID 131 (T): CA 58.311 58.311 60.302 -1.991 RESID 131 (T): CB 71.614 71.614 70.684 0.930 RESID 131 (T): H 7.048 7.048 7.781 -0.733 RESID 132 (A): N 121.772 121.772 123.175 -1.403 RESID 132 (A): HA 3.730 3.730 4.106 -0.376 RESID 132 (A): C 178.759 178.759 178.374 0.385 RESID 132 (A): CA 54.238 54.238 52.861 1.377 RESID 132 (A): CB 18.371 18.371 18.802 -0.431 RESID 132 (A): H 8.932 8.932 8.292 0.640 RESID 133 (G): N 113.923 113.923 111.282 2.641 RESID 133 (G): C 173.425 173.425 174.410 -0.985 RESID 133 (G): CA 45.223 45.223 44.911 0.312 RESID 133 (G): H 8.961 8.961 8.750 0.211 RESID 134 (E): N 123.206 123.206 121.165 2.041 RESID 134 (E): HA 3.954 3.954 4.220 -0.266 RESID 134 (E): C 176.144 176.144 175.398 0.746 RESID 134 (E): CA 57.261 57.261 56.552 0.709 RESID 134 (E): CB 31.079 31.079 30.811 0.268 RESID 134 (E): H 7.582 7.582 7.787 -0.205 RESID 135 (E): N 121.970 121.970 123.390 -1.420 RESID 135 (E): HA 4.319 4.319 4.522 -0.203 RESID 135 (E): C 175.674 175.674 175.695 -0.021 RESID 135 (E): CA 55.936 55.936 54.929 1.007 RESID 135 (E): CB 28.741 28.741 31.473 -2.732 RESID 135 (E): H 8.257 8.257 8.526 -0.269 RESID 136 (V): N 123.620 123.620 126.226 -2.606 RESID 136 (V): HA 3.692 3.692 4.077 -0.385 RESID 136 (V): C 173.701 173.701 174.534 -0.833 RESID 136 (V): CA 63.687 63.687 63.389 0.298 RESID 136 (V): CB 31.940 31.940 32.208 -0.268 RESID 136 (V): H 7.217 7.217 8.125 -0.908 RESID 137 (S): N 118.884 118.884 121.527 -2.643 RESID 137 (S): HA 4.893 4.893 4.717 0.176 RESID 137 (S): C 173.718 173.718 172.874 0.844 RESID 137 (S): CA 57.808 57.808 56.266 1.542 RESID 137 (S): CB 64.943 64.943 65.583 -0.640 RESID 137 (S): H 8.474 8.474 8.833 -0.359 RESID 138 (I): N 124.104 124.104 119.812 4.292 RESID 138 (I): HA 4.133 4.133 5.122 -0.989 RESID 138 (I): C 176.077 176.077 175.511 0.566 RESID 138 (I): CA 61.039 61.039 60.001 1.038 RESID 138 (I): CB 38.718 38.718 41.822 -3.104 RESID 138 (I): H 7.932 7.932 8.199 -0.267 RESID 139 (G): N 115.613 115.613 112.453 3.160 RESID 139 (G): C 171.871 171.871 172.228 -0.357 RESID 139 (G): CA 47.216 47.216 45.544 1.672 RESID 139 (G): H 8.505 8.505 8.734 -0.229 RESID 140 (A): N 128.898 128.898 121.818 7.080 RESID 140 (A): HA 4.372 4.372 4.416 -0.044 RESID 140 (A): C 177.939 177.939 177.395 0.544 RESID 140 (A): CA 52.665 52.665 52.248 0.417 RESID 140 (A): CB 19.190 19.190 19.521 -0.331 RESID 140 (A): H 8.520 8.520 8.264 0.256 RESID 141 (D): N 120.771 120.771 120.149 0.622 RESID 141 (D): HA 4.580 4.580 4.426 0.154 RESID 141 (D): C 175.295 175.295 175.433 -0.138 RESID 141 (D): CA 53.658 53.658 55.180 -1.522 RESID 141 (D): CB 40.514 40.514 41.394 -0.880 RESID 141 (D): H 8.516 8.516 8.447 0.069 RESID 142 (A): N 125.510 125.510 124.200 1.310 RESID 142 (A): HA 4.488 4.488 4.491 -0.003 RESID 142 (A): C 177.697 177.697 177.160 0.537 RESID 142 (A): CA 51.905 51.905 51.658 0.247 RESID 142 (A): CB 21.518 21.518 21.113 0.405 RESID 142 (A): H 7.859 7.859 8.196 -0.337 RESID 143 (T): N 118.345 118.345 113.898 4.447 RESID 143 (T): HA 3.700 3.700 4.439 -0.739 RESID 143 (T): C 175.422 175.422 175.093 0.329 RESID 143 (T): CA 64.609 64.609 64.024 0.585 RESID 143 (T): CB 69.243 69.243 69.257 -0.014 RESID 143 (T): H 8.256 8.256 8.484 -0.228 RESID 144 (F): N 118.570 118.570 115.737 2.833 RESID 144 (F): HA 4.318 4.318 4.761 -0.443 RESID 144 (F): C 176.217 176.217 173.794 2.423 RESID 144 (F): CA 61.381 61.381 57.257 4.124 RESID 144 (F): CB 39.462 39.462 39.504 -0.042 RESID 144 (F): H 8.717 8.717 7.713 1.004 RESID 145 (S): N 113.661 113.661 114.486 -0.825 RESID 145 (S): HA 4.850 4.850 4.312 0.538 RESID 145 (S): C 176.622 176.622 173.295 3.327 RESID 145 (S): CA 59.453 59.453 57.651 1.802 RESID 145 (S): CB 62.390 62.390 64.130 -1.740 RESID 145 (S): H 8.676 8.676 7.582 1.094 RESID 146 (G): N 109.232 109.232 107.544 1.688 RESID 146 (G): C 174.279 174.279 172.640 1.639 RESID 146 (G): CA 44.879 44.879 45.176 -0.297 RESID 146 (G): H 7.458 7.458 8.012 -0.554 RESID 147 (R): N 123.018 123.018 119.616 3.402 RESID 147 (R): HA 5.432 5.432 4.663 0.769 RESID 147 (R): C 173.815 173.815 173.623 0.192 RESID 147 (R): CA 52.273 52.273 55.207 -2.934 RESID 147 (R): CB 32.740 32.740 33.266 -0.526 RESID 147 (R): H 7.569 7.569 7.369 0.200 RESID 148 (W): N 118.416 118.416 122.561 -4.145 RESID 148 (W): HA 4.831 4.831 5.251 -0.420 RESID 148 (W): C 174.346 174.346 174.762 -0.416 RESID 148 (W): CA 55.649 55.649 56.459 -0.810 RESID 148 (W): CB 31.991 31.991 33.212 -1.221 RESID 148 (W): H 8.710 8.710 9.200 -0.490 RESID 149 (V): N 125.860 125.860 118.143 7.717 RESID 149 (V): HA 4.119 4.119 4.446 -0.327 RESID 149 (V): C 173.558 173.558 173.990 -0.432 RESID 149 (V): CA 61.708 61.708 61.080 0.629 RESID 149 (V): CB 32.459 32.459 35.470 -3.011 RESID 149 (V): H 9.694 9.694 8.947 0.747 RESID 150 (I): N 125.094 125.094 123.309 1.785 RESID 150 (I): HA 4.834 4.834 5.023 -0.189 RESID 150 (I): C 175.551 175.551 175.329 0.222 RESID 150 (I): CA 60.985 60.985 59.346 1.639 RESID 150 (I): CB 38.754 38.754 40.926 -2.172 RESID 150 (I): H 7.745 7.745 8.151 -0.406 RESID 151 (E): N 126.812 126.812 124.458 2.354 RESID 151 (E): HA 4.865 4.865 4.787 0.078 RESID 151 (E): C 174.295 174.295 174.448 -0.153 RESID 151 (E): CA 54.687 54.687 54.134 0.553 RESID 151 (E): CB 33.871 33.871 34.505 -0.634 RESID 151 (E): H 8.929 8.929 8.715 0.214 RESID 152 (K): N 126.748 126.748 123.231 3.517 RESID 152 (K): HA 3.836 3.836 4.234 -0.398 RESID 152 (K): C 176.297 176.297 175.848 0.449 RESID 152 (K): CA 57.492 57.492 54.923 2.569 RESID 152 (K): CB 33.304 33.304 33.222 0.082 RESID 152 (K): H 8.661 8.661 8.474 0.187 N HA C CA CB H RESID 3 (H): -2.147 ----- ----- -0.734 -3.237 0.391 RESID 4 (H): 0.424 0.017 ----- 0.033 -0.585 0.796 RESID 6 (H): ----- ----- ----- ----- -1.039 ----- RESID 10 (H): ----- ----- 0.751 0.128 -2.453 ----- RESID 11 (S): 4.273 -0.160 1.303 0.357 -0.884 1.107 RESID 12 (G): 2.103 ----- -0.445 -0.482 ----- 0.604 RESID 13 (D): -0.265 -0.123 0.375 -0.255 -0.850 -0.136 RESID 14 (S): 2.407 -0.089 ----- -0.015 -0.358 0.511 RESID 15 (P): ----- -0.093 -0.541 -0.332 -0.062 ----- RESID 16 (A): 2.209 -0.351 0.778 0.703 -0.339 -0.339 RESID 17 (V): 2.709 0.287 -0.286 -0.045 0.654 0.561 RESID 18 (T): 0.938 -0.067 -0.499 -0.237 0.854 -0.038 RESID 19 (L): 2.828 0.320 -1.015 -0.305 1.756 -0.107 RESID 20 (S): -1.774 0.042 1.107 -0.470 0.175 -0.715 RESID 21 (A): 1.409 -0.232 0.462 1.396 0.734 0.492 RESID 22 (G): -3.903 ----- -1.763 0.270 ----- -0.123 RESID 23 (N): 0.890 0.106 0.503 -0.876 -1.895 -0.418 RESID 24 (Y): 1.441 -0.160 1.206 1.054 0.032 0.732 RESID 25 (I): 2.597 0.055 0.919 0.817 -0.563 0.009 RESID 26 (I): 1.344 -0.170 0.065 0.217 0.546 0.501 RESID 27 (Y): -2.645 0.717 0.385 -0.629 0.744 0.352 RESID 28 (N): 2.088 -0.502 -1.699 1.266 1.436 -0.062 RESID 29 (R): -2.895 -0.287 -3.112 1.517 -0.241 -0.289 RESID 30 (V): -2.639 -0.139 1.215 1.014 -2.603 0.983 RESID 31 (L): -1.973 0.151 1.827 -1.275 3.103 0.468 RESID 32 (S): 0.470 0.566 ----- 0.180 -1.439 0.762 RESID 33 (P): ----- -0.645 -1.644 1.000 -2.790 ----- RESID 34 (R): -8.883 0.019 0.164 -0.453 -0.442 -0.429 RESID 35 (G): 1.939 ----- -0.689 2.233 ----- 0.791 RESID 36 (E): -3.268 -0.363 1.157 0.610 -3.090 -0.332 RESID 37 (K): 2.234 0.150 0.262 -0.327 0.478 0.096 RESID 38 (L): 3.613 -0.912 -0.791 -0.512 -2.646 1.670 RESID 39 (A): 1.733 -0.257 2.386 0.660 -1.552 -0.497 RESID 40 (L): 4.121 -0.306 0.875 1.300 1.592 1.147 RESID 41 (T): 6.075 -0.348 -1.052 1.998 0.101 0.721 RESID 42 (Y): 2.026 0.654 ----- -4.311 -0.294 0.625 RESID 43 (P): ----- 0.103 ----- 0.397 -0.356 ----- RESID 44 (G): ----- ----- -1.785 1.041 ----- ----- RESID 45 (R): -3.738 -0.186 0.765 0.074 1.692 -0.989 RESID 46 (Q): -0.397 0.076 0.565 0.043 1.449 0.190 RESID 47 (R): -2.799 -0.553 -1.100 1.567 0.224 1.175 RESID 48 (T): 4.979 0.084 ----- 1.605 1.953 0.476 RESID 49 (P): ----- -0.245 -1.195 1.220 0.836 ----- RESID 50 (V): 0.364 0.021 -1.992 0.009 0.362 -0.127 RESID 51 (T): -8.209 0.537 1.266 -2.159 1.452 -1.307 RESID 52 (V): -14.287 0.361 0.959 -2.662 -0.587 -0.758 RESID 53 (S): -5.432 ----- ----- ----- -1.106 0.050 RESID 54 (P): ----- 0.150 1.373 -0.092 -0.209 ----- RESID 55 (L): 3.673 0.336 2.014 0.414 1.576 0.444 RESID 56 (D): -1.380 -0.058 0.537 -0.727 -2.529 0.079 RESID 57 (G): -0.926 ----- -0.192 0.484 ----- -0.607 RESID 58 (S): 1.127 -0.112 0.917 0.930 -0.159 0.675 RESID 59 (S): 3.511 -0.052 1.559 0.792 -0.087 0.178 RESID 60 (E): 0.301 0.066 0.664 2.787 -2.120 0.898 RESID 61 (Q): 1.158 0.130 -2.470 -0.921 -3.589 -0.234 RESID 62 (A): -0.486 0.596 0.852 -0.901 0.214 -0.353 RESID 63 (W): 3.800 -0.576 -1.284 -0.174 -1.757 0.427 RESID 64 (I): 7.727 -0.644 3.202 1.487 -1.855 1.003 RESID 65 (L): 9.536 0.167 0.929 0.908 -1.713 0.321 RESID 66 (R): -2.638 0.006 0.169 1.060 -0.829 -0.602 RESID 67 (S): 2.925 -0.461 1.141 -0.813 -1.101 -0.208 RESID 68 (Y): 4.401 -0.145 0.167 0.711 -2.363 0.695 RESID 69 (D): -1.049 -0.122 1.343 -0.601 -1.169 -0.725 RESID 70 (S): 5.887 -0.344 2.727 1.932 -1.840 0.270 RESID 71 (N): 0.369 -0.301 -0.118 1.961 -0.605 -0.248 RESID 72 (S): -2.965 -0.057 -0.496 -0.223 -0.408 -1.217 RESID 73 (N): -1.653 0.017 -0.231 0.092 -0.058 -0.703 RESID 74 (T): -4.043 0.064 3.605 -0.851 1.233 0.374 RESID 75 (W): 2.078 -0.150 0.610 0.906 -0.784 0.106 RESID 76 (T): 0.867 0.093 1.276 0.145 -0.143 0.104 RESID 77 (I): -1.074 -0.314 1.371 1.659 -0.960 0.178 RESID 78 (S): 2.203 0.266 ----- 0.216 0.738 0.518 RESID 79 (P): ----- -0.375 0.524 0.722 -1.825 ----- RESID 80 (V): -0.785 -0.144 0.376 0.937 0.235 -1.106 RESID 81 (G): -2.178 ----- 0.578 -0.533 ----- 1.016 RESID 82 (S): -3.312 -0.403 ----- -0.355 -1.471 -0.379 RESID 83 (P): ----- -0.041 -0.574 1.040 0.837 ----- RESID 84 (N): 2.762 0.449 0.581 -1.557 0.663 -0.113 RESID 85 (S): 0.435 -0.385 0.967 1.561 -2.506 0.255 RESID 86 (Q): -0.465 0.328 4.611 -0.533 0.966 0.384 RESID 87 (I): -3.651 0.129 0.183 1.265 0.288 -0.031 RESID 88 (G): 4.226 ----- -2.071 -0.873 ----- 0.827 RESID 89 (W): 4.852 -0.371 -0.890 -1.634 -0.310 1.520 RESID 90 (G): 9.250 ----- 0.928 0.603 ----- 0.456 RESID 91 (A): 2.856 0.477 1.355 0.163 1.292 0.302 RESID 92 (G): 3.283 ----- 0.396 0.999 ----- 0.440 RESID 93 (N): -2.146 -0.489 -0.953 1.127 -1.240 -0.009 RESID 94 (V): 0.663 0.413 ----- -1.334 -0.801 -0.666 RESID 95 (P): ----- -0.056 0.417 -0.580 -1.101 ----- RESID 96 (V): -8.880 0.147 -1.137 -2.107 1.220 -0.773 RESID 97 (V): -4.421 0.025 0.507 1.788 -1.075 0.838 RESID 98 (L): 1.541 0.090 ----- 0.897 1.019 0.098 RESID 99 (P): ----- 0.131 ----- -0.375 -0.787 ----- RESID 100 (P): ----- -0.466 1.600 0.416 0.721 ----- RESID 101 (N): -5.419 -0.069 -2.843 0.520 -1.018 -1.008 RESID 102 (N): -1.408 -0.440 -1.235 0.267 1.371 -0.133 RESID 103 (Y): 1.749 0.226 0.488 0.457 2.205 -0.564 RESID 104 (V): -0.210 0.973 -3.271 -3.626 3.857 -0.201 RESID 105 (W): -3.984 -0.017 0.073 -0.902 -0.822 -0.010 RESID 106 (T): 3.109 -0.425 0.891 -0.257 -0.639 0.486 RESID 107 (L): 0.273 -0.377 -1.485 0.572 -2.620 -0.497 RESID 108 (T): 0.345 -0.196 0.734 1.113 -1.386 -0.619 RESID 109 (L): 2.215 -0.819 -0.777 1.690 -2.596 0.280 RESID 110 (T): 4.971 0.167 0.640 -0.129 2.043 -0.766 RESID 111 (S): 1.058 0.011 -0.065 0.832 -0.180 0.370 RESID 112 (G): -0.391 ----- 0.419 -1.067 ----- 0.785 RESID 113 (G): -1.922 ----- 3.816 -3.088 ----- -0.019 RESID 114 (Y): 3.006 -0.549 0.979 4.586 -4.592 0.873 RESID 115 (N): 6.525 -0.182 1.015 -1.675 -2.759 0.315 RESID 116 (I): 10.094 -0.238 -0.046 1.893 -2.032 0.912 RESID 117 (Q): -2.714 1.032 3.145 -0.436 3.452 -0.074 RESID 118 (D): -3.955 0.330 0.859 0.249 -1.157 1.247 RESID 119 (G): 7.508 ----- -0.740 0.139 ----- 1.440 RESID 120 (K): -4.479 -0.135 -1.368 0.899 -1.275 -1.099 RESID 121 (R): -4.726 -0.569 -0.695 0.881 -1.272 -0.439 RESID 122 (T): 2.552 0.083 1.279 0.865 0.585 2.002 RESID 123 (V): 2.558 -0.065 1.054 0.017 2.310 -0.203 RESID 124 (S): -1.281 0.703 1.809 0.942 1.208 0.238 RESID 125 (W): 0.041 0.420 0.642 -0.562 1.220 0.747 RESID 126 (S): 4.608 -0.126 -1.496 1.533 -0.497 0.553 RESID 127 (L): -4.745 0.520 0.613 -1.110 -1.204 -2.073 RESID 128 (N): 4.701 -0.154 -0.180 1.804 -2.243 -0.647 RESID 129 (N): 0.854 0.113 0.647 0.670 0.838 1.862 RESID 130 (A): 4.548 -0.476 -3.318 -0.779 -1.444 1.789 RESID 131 (T): -3.121 -0.113 -0.688 -1.991 0.930 -0.733 RESID 132 (A): -1.403 -0.376 0.385 1.377 -0.431 0.640 RESID 133 (G): 2.641 ----- -0.985 0.312 ----- 0.211 RESID 134 (E): 2.041 -0.266 0.746 0.709 0.268 -0.205 RESID 135 (E): -1.420 -0.203 -0.021 1.007 -2.732 -0.269 RESID 136 (V): -2.606 -0.385 -0.833 0.298 -0.268 -0.908 RESID 137 (S): -2.643 0.176 0.844 1.542 -0.640 -0.359 RESID 138 (I): 4.292 -0.989 0.566 1.038 -3.104 -0.267 RESID 139 (G): 3.160 ----- -0.357 1.672 ----- -0.229 RESID 140 (A): 7.080 -0.044 0.544 0.417 -0.331 0.256 RESID 141 (D): 0.622 0.154 -0.138 -1.522 -0.880 0.069 RESID 142 (A): 1.310 -0.003 0.537 0.247 0.405 -0.337 RESID 143 (T): 4.447 -0.739 0.329 0.585 -0.014 -0.228 RESID 144 (F): 2.833 -0.443 2.423 4.124 -0.042 1.004 RESID 145 (S): -0.825 0.538 3.327 1.802 -1.740 1.094 RESID 146 (G): 1.688 ----- 1.639 -0.297 ----- -0.554 RESID 147 (R): 3.402 0.769 0.192 -2.934 -0.526 0.200 RESID 148 (W): -4.145 -0.420 -0.416 -0.810 -1.221 -0.490 RESID 149 (V): 7.717 -0.327 -0.432 0.629 -3.011 0.747 RESID 150 (I): 1.785 -0.189 0.222 1.639 -2.172 -0.406 RESID 151 (E): 2.354 0.078 -0.153 0.553 -0.634 0.214 RESID 152 (K): 3.517 -0.398 0.449 2.569 0.082 0.187 DATA CS_STAT_INFO N RMS: 3.843 ppm Count: 134 Average Difference: -0.611 +/- 3.808 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 159 Average Difference: 0.039 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 133 Average Difference: -0.280 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 145 Average Difference: -0.264 +/- 1.282 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 131 Average Difference: 0.445 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 134 Average Difference: -0.133 +/- 0.692 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 113.520 -3.605 RESID 2 (G): C 174.091 174.091 172.404 1.687 RESID 2 (G): CA 45.028 45.028 45.751 -0.723 RESID 2 (G): H 8.434 8.434 8.908 -0.474 RESID 3 (H): N 117.650 117.650 117.254 0.396 RESID 3 (H): CA 55.369 55.369 55.393 -0.024 RESID 3 (H): CB 28.871 28.871 31.501 -2.630 RESID 3 (H): H 8.324 8.324 7.648 0.676 RESID 4 (H): N 119.132 119.132 119.362 -0.230 RESID 4 (H): HA 4.644 4.644 4.510 0.134 RESID 4 (H): CA 55.337 55.337 56.164 -0.827 RESID 4 (H): CB 29.115 29.115 31.838 -2.724 RESID 4 (H): H 8.502 8.502 8.501 0.001 RESID 6 (H): CB 29.308 29.308 29.577 -0.269 RESID 10 (H): C 174.264 174.264 173.665 0.599 RESID 10 (H): CA 55.507 55.507 56.726 -1.219 RESID 10 (H): CB 29.374 29.374 32.731 -3.357 RESID 11 (S): N 118.350 118.350 115.475 2.875 RESID 11 (S): HA 4.407 4.407 4.457 -0.050 RESID 11 (S): C 174.835 174.835 174.412 0.423 RESID 11 (S): CA 58.711 58.711 57.983 0.728 RESID 11 (S): CB 63.792 63.792 64.705 -0.913 RESID 11 (S): H 8.453 8.453 7.937 0.516 RESID 12 (G): N 111.081 111.081 109.487 1.594 RESID 12 (G): C 173.879 173.879 173.694 0.185 RESID 12 (G): CA 45.406 45.406 45.806 -0.400 RESID 12 (G): H 8.459 8.459 8.099 0.360 RESID 13 (D): N 120.072 120.072 118.309 1.763 RESID 13 (D): HA 4.652 4.652 4.969 -0.317 RESID 13 (D): C 175.977 175.977 174.188 1.789 RESID 13 (D): CA 54.177 54.177 53.140 1.037 RESID 13 (D): CB 41.122 41.122 42.496 -1.374 RESID 13 (D): H 8.159 8.159 7.590 0.569 RESID 14 (S): N 116.998 116.998 114.669 2.329 RESID 14 (S): HA 4.747 4.747 4.778 -0.031 RESID 14 (S): CA 56.503 56.503 54.922 1.581 RESID 14 (S): CB 63.472 63.472 64.799 -1.327 RESID 14 (S): H 8.224 8.224 8.285 -0.061 RESID 15 (P): HA 4.427 4.427 4.618 -0.191 RESID 15 (P): C 176.373 176.373 176.813 -0.440 RESID 15 (P): CA 63.239 63.239 63.215 0.024 RESID 15 (P): CB 32.142 32.142 32.547 -0.405 RESID 16 (A): N 124.265 124.265 122.370 1.895 RESID 16 (A): HA 4.343 4.343 4.077 0.266 RESID 16 (A): C 177.516 177.516 177.659 -0.143 RESID 16 (A): CA 52.409 52.409 54.389 -1.980 RESID 16 (A): CB 19.302 19.302 19.218 0.084 RESID 16 (A): H 8.302 8.302 8.620 -0.318 RESID 17 (V): N 119.472 119.472 112.642 6.830 RESID 17 (V): HA 4.232 4.232 4.178 0.054 RESID 17 (V): C 176.267 176.267 175.895 0.372 RESID 17 (V): CA 62.242 62.242 62.629 -0.387 RESID 17 (V): CB 32.976 32.976 33.618 -0.642 RESID 17 (V): H 8.045 8.045 7.727 0.318 RESID 18 (T): N 117.998 117.998 112.257 5.741 RESID 18 (T): HA 4.454 4.454 4.412 0.042 RESID 18 (T): C 174.187 174.187 173.824 0.363 RESID 18 (T): CA 61.550 61.550 62.358 -0.808 RESID 18 (T): CB 70.159 70.159 69.124 1.035 RESID 18 (T): H 8.266 8.266 8.093 0.173 RESID 19 (L): N 125.153 125.153 122.975 2.178 RESID 19 (L): HA 4.261 4.261 4.119 0.142 RESID 19 (L): C 175.616 175.616 176.677 -1.061 RESID 19 (L): CA 55.426 55.426 55.947 -0.521 RESID 19 (L): CB 43.375 43.375 42.034 1.341 RESID 19 (L): H 8.060 8.060 7.965 0.095 RESID 20 (S): N 114.457 114.457 117.598 -3.141 RESID 20 (S): HA 4.928 4.928 4.870 0.058 RESID 20 (S): C 174.117 174.117 173.067 1.050 RESID 20 (S): CA 56.526 56.526 57.136 -0.610 RESID 20 (S): CB 65.679 65.679 65.236 0.443 RESID 20 (S): H 7.266 7.266 8.270 -1.004 RESID 21 (A): N 125.397 125.397 124.202 1.195 RESID 21 (A): HA 4.684 4.684 4.947 -0.263 RESID 21 (A): C 177.941 177.941 177.431 0.510 RESID 21 (A): CA 53.763 53.763 52.447 1.316 RESID 21 (A): CB 19.209 19.209 19.146 0.063 RESID 21 (A): H 8.984 8.984 8.483 0.501 RESID 22 (G): N 109.452 109.452 111.627 -2.175 RESID 22 (G): C 170.335 170.335 171.560 -1.225 RESID 22 (G): CA 45.362 45.362 45.030 0.332 RESID 22 (G): H 8.405 8.405 8.461 -0.056 RESID 23 (N): N 119.618 119.618 117.980 1.638 RESID 23 (N): HA 5.847 5.847 5.601 0.246 RESID 23 (N): C 175.150 175.150 174.526 0.624 RESID 23 (N): CA 51.790 51.790 52.978 -1.188 RESID 23 (N): CB 38.741 38.741 39.698 -0.957 RESID 23 (N): H 8.086 8.086 8.388 -0.302 RESID 24 (Y): N 120.830 120.830 119.834 0.996 RESID 24 (Y): HA 5.226 5.226 5.370 -0.144 RESID 24 (Y): C 175.585 175.585 174.423 1.162 RESID 24 (Y): CA 58.125 58.125 57.054 1.071 RESID 24 (Y): CB 43.818 43.818 43.733 0.085 RESID 24 (Y): H 9.915 9.915 9.072 0.843 RESID 25 (I): N 116.462 116.462 113.813 2.649 RESID 25 (I): HA 5.042 5.042 4.977 0.065 RESID 25 (I): C 175.136 175.136 174.178 0.958 RESID 25 (I): CA 60.603 60.603 59.786 0.817 RESID 25 (I): CB 41.194 41.194 41.666 -0.472 RESID 25 (I): H 9.211 9.211 9.239 -0.028 RESID 26 (I): N 124.301 124.301 122.636 1.665 RESID 26 (I): HA 4.964 4.964 5.156 -0.192 RESID 26 (I): C 174.761 174.761 174.666 0.095 RESID 26 (I): CA 60.592 60.592 60.386 0.206 RESID 26 (I): CB 41.053 41.053 40.748 0.305 RESID 26 (I): H 9.545 9.545 9.037 0.508 RESID 27 (Y): N 121.435 121.435 123.766 -2.331 RESID 27 (Y): HA 6.177 6.177 5.546 0.631 RESID 27 (Y): C 173.904 173.904 173.532 0.372 RESID 27 (Y): CA 54.623 54.623 55.188 -0.565 RESID 27 (Y): CB 41.781 41.781 40.968 0.813 RESID 27 (Y): H 9.380 9.380 9.099 0.281 RESID 28 (N): N 122.035 122.035 119.873 2.162 RESID 28 (N): HA 3.764 3.764 4.381 -0.617 RESID 28 (N): C 174.302 174.302 176.214 -1.912 RESID 28 (N): CA 55.126 55.126 53.343 1.783 RESID 28 (N): CB 41.406 41.406 40.387 1.019 RESID 28 (N): H 8.473 8.473 8.813 -0.340 RESID 29 (R): N 121.102 121.102 125.325 -4.223 RESID 29 (R): HA 3.844 3.844 4.191 -0.347 RESID 29 (R): C 173.572 173.572 176.478 -2.906 RESID 29 (R): CA 59.310 59.310 58.176 1.134 RESID 29 (R): CB 30.412 30.412 30.034 0.378 RESID 29 (R): H 7.757 7.757 8.261 -0.504 RESID 30 (V): N 118.325 118.325 118.077 0.248 RESID 30 (V): HA 3.929 3.929 3.991 -0.062 RESID 30 (V): C 176.163 176.163 175.258 0.905 RESID 30 (V): CA 62.580 62.580 61.243 1.337 RESID 30 (V): CB 30.309 30.309 32.442 -2.133 RESID 30 (V): H 8.960 8.960 7.580 1.380 RESID 31 (L): N 125.358 125.358 116.995 8.363 RESID 31 (L): HA 4.467 4.467 4.021 0.446 RESID 31 (L): C 179.102 179.102 175.470 3.632 RESID 31 (L): CA 54.037 54.037 56.428 -2.391 RESID 31 (L): CB 45.624 45.624 40.667 4.957 RESID 31 (L): H 8.840 8.840 7.731 1.109 RESID 32 (S): N 116.871 116.871 112.975 3.896 RESID 32 (S): HA 5.351 5.351 5.019 0.332 RESID 32 (S): CA 57.278 57.278 56.131 1.147 RESID 32 (S): CB 62.111 62.111 65.116 -3.005 RESID 32 (S): H 9.279 9.279 7.974 1.305 RESID 33 (P): HA 3.854 3.854 4.377 -0.523 RESID 33 (P): C 175.113 175.113 178.046 -2.933 RESID 33 (P): CA 65.280 65.280 64.430 0.850 RESID 33 (P): CB 28.497 28.497 31.708 -3.211 RESID 34 (R): N 110.154 110.154 119.540 -9.386 RESID 34 (R): HA 4.466 4.466 4.184 0.282 RESID 34 (R): C 176.792 176.792 176.985 -0.193 RESID 34 (R): CA 54.474 54.474 56.684 -2.210 RESID 34 (R): CB 30.594 30.594 30.648 -0.054 RESID 34 (R): H 7.229 7.229 8.224 -0.995 RESID 35 (G): N 110.075 110.075 105.754 4.321 RESID 35 (G): C 173.280 173.280 173.914 -0.634 RESID 35 (G): CA 46.991 46.991 44.636 2.355 RESID 35 (G): H 8.564 8.564 7.690 0.874 RESID 36 (E): N 116.756 116.756 119.659 -2.903 RESID 36 (E): HA 4.340 4.340 4.683 -0.343 RESID 36 (E): C 176.837 176.837 175.115 1.722 RESID 36 (E): CA 54.943 54.943 53.810 1.133 RESID 36 (E): CB 30.163 30.163 32.655 -2.492 RESID 36 (E): H 7.744 7.744 7.587 0.157 RESID 37 (K): N 123.737 123.737 122.033 1.704 RESID 37 (K): HA 4.401 4.401 4.110 0.291 RESID 37 (K): C 176.061 176.061 175.288 0.773 RESID 37 (K): CA 56.873 56.873 57.879 -1.006 RESID 37 (K): CB 33.647 33.647 32.895 0.752 RESID 37 (K): H 8.646 8.646 8.663 -0.017 RESID 38 (L): N 126.529 126.529 124.222 2.307 RESID 38 (L): HA 4.226 4.226 4.713 -0.487 RESID 38 (L): C 174.352 174.352 174.596 -0.244 RESID 38 (L): CA 53.322 53.322 53.859 -0.537 RESID 38 (L): CB 41.666 41.666 43.739 -2.073 RESID 38 (L): H 10.448 10.448 8.838 1.610 RESID 39 (A): N 126.895 126.895 128.710 -1.815 RESID 39 (A): HA 5.227 5.227 5.531 -0.304 RESID 39 (A): C 178.749 178.749 176.458 2.291 RESID 39 (A): CA 50.226 50.226 49.174 1.052 RESID 39 (A): CB 21.509 21.509 22.248 -0.739 RESID 39 (A): H 8.758 8.758 8.972 -0.214 RESID 40 (L): N 126.597 126.597 121.203 5.394 RESID 40 (L): HA 4.337 4.337 4.657 -0.320 RESID 40 (L): C 178.329 178.329 177.592 0.737 RESID 40 (L): CA 56.886 56.886 55.768 1.118 RESID 40 (L): CB 43.309 43.309 41.815 1.494 RESID 40 (L): H 9.642 9.642 8.571 1.071 RESID 41 (T): N 126.452 126.452 119.971 6.481 RESID 41 (T): HA 4.914 4.914 5.283 -0.369 RESID 41 (T): C 172.464 172.464 173.707 -1.243 RESID 41 (T): CA 63.267 63.267 61.616 1.651 RESID 41 (T): CB 71.866 71.866 71.342 0.524 RESID 41 (T): H 9.790 9.790 9.193 0.597 RESID 42 (Y): N 130.518 130.518 128.218 2.300 RESID 42 (Y): HA 5.083 5.083 4.628 0.455 RESID 42 (Y): CA 53.910 53.910 57.980 -4.070 RESID 42 (Y): CB 39.107 39.107 38.776 0.331 RESID 42 (Y): H 9.413 9.413 8.816 0.597 RESID 43 (P): HA 4.461 4.461 4.345 0.116 RESID 43 (P): CA 63.438 63.438 63.354 0.084 RESID 43 (P): CB 32.675 32.675 32.535 0.140 RESID 44 (G): C 171.689 171.689 173.483 -1.794 RESID 44 (G): CA 45.669 45.669 44.855 0.814 RESID 45 (R): N 113.951 113.951 117.210 -3.259 RESID 45 (R): HA 4.557 4.557 4.565 -0.008 RESID 45 (R): C 175.167 175.167 174.160 1.007 RESID 45 (R): CA 54.144 54.144 54.471 -0.327 RESID 45 (R): CB 33.350 33.350 31.816 1.534 RESID 45 (R): H 6.426 6.426 7.398 -0.972 RESID 46 (Q): N 119.093 119.093 118.662 0.431 RESID 46 (Q): HA 4.423 4.423 4.295 0.128 RESID 46 (Q): C 177.310 177.310 177.199 0.111 RESID 46 (Q): CA 56.636 56.636 56.235 0.401 RESID 46 (Q): CB 30.478 30.478 29.313 1.165 RESID 46 (Q): H 8.684 8.684 8.409 0.275 RESID 47 (R): N 113.762 113.762 116.504 -2.742 RESID 47 (R): HA 3.511 3.511 3.970 -0.459 RESID 47 (R): C 174.095 174.095 175.359 -1.264 RESID 47 (R): CA 58.815 58.815 57.477 1.338 RESID 47 (R): CB 27.785 27.785 28.145 -0.360 RESID 47 (R): H 9.748 9.748 8.704 1.044 RESID 48 (T): N 114.684 114.684 114.774 -0.090 RESID 48 (T): HA 4.906 4.906 4.766 0.140 RESID 48 (T): CA 60.152 60.152 59.193 0.959 RESID 48 (T): CB 72.019 72.019 71.360 0.659 RESID 48 (T): H 8.141 8.141 7.706 0.435 RESID 49 (P): HA 4.342 4.342 4.696 -0.354 RESID 49 (P): C 175.445 175.445 176.919 -1.474 RESID 49 (P): CA 64.097 64.097 62.301 1.796 RESID 49 (P): CB 32.827 32.827 32.278 0.549 RESID 50 (V): N 123.235 123.235 121.050 2.185 RESID 50 (V): HA 3.916 3.916 3.867 0.049 RESID 50 (V): C 174.498 174.498 176.293 -1.795 RESID 50 (V): CA 64.022 64.022 63.870 0.152 RESID 50 (V): CB 32.277 32.277 31.325 0.952 RESID 50 (V): H 8.185 8.185 8.189 -0.004 RESID 51 (T): N 113.767 113.767 120.174 -6.407 RESID 51 (T): HA 5.340 5.340 5.061 0.279 RESID 51 (T): C 174.791 174.791 173.087 1.704 RESID 51 (T): CA 59.203 59.203 61.142 -1.938 RESID 51 (T): CB 72.699 72.699 71.819 0.880 RESID 51 (T): H 7.049 7.049 8.207 -1.158 RESID 52 (V): N 107.297 107.297 117.583 -10.286 RESID 52 (V): HA 5.502 5.502 5.465 0.037 RESID 52 (V): C 175.630 175.630 173.911 1.719 RESID 52 (V): CA 58.533 58.533 59.571 -1.038 RESID 52 (V): CB 34.843 34.843 34.819 0.024 RESID 52 (V): H 8.051 8.051 8.358 -0.307 RESID 53 (S): N 114.419 114.419 117.487 -3.068 RESID 53 (S): CB 64.703 64.703 65.549 -0.846 RESID 53 (S): H 8.648 8.648 8.723 -0.075 RESID 54 (P): HA 4.757 4.757 4.596 0.161 RESID 54 (P): C 177.708 177.708 176.096 1.612 RESID 54 (P): CA 63.398 63.398 63.335 0.063 RESID 54 (P): CB 31.916 31.916 32.161 -0.245 RESID 55 (L): N 128.615 128.615 124.997 3.618 RESID 55 (L): HA 4.486 4.486 4.200 0.286 RESID 55 (L): C 178.618 178.618 176.454 2.164 RESID 55 (L): CA 56.290 56.290 55.977 0.313 RESID 55 (L): CB 43.540 43.540 42.124 1.416 RESID 55 (L): H 8.680 8.680 8.396 0.284 RESID 56 (D): N 126.056 126.056 126.950 -0.894 RESID 56 (D): HA 4.725 4.725 4.808 -0.083 RESID 56 (D): C 177.449 177.449 176.860 0.589 RESID 56 (D): CA 53.278 53.278 53.953 -0.674 RESID 56 (D): CB 41.006 41.006 43.975 -2.969 RESID 56 (D): H 9.686 9.686 9.537 0.149 RESID 57 (G): N 109.161 109.161 109.117 0.044 RESID 57 (G): C 174.411 174.411 174.952 -0.541 RESID 57 (G): CA 46.036 46.036 45.215 0.821 RESID 57 (G): H 8.138 8.138 8.440 -0.302 RESID 58 (S): N 116.057 116.057 116.040 0.017 RESID 58 (S): HA 4.311 4.311 4.477 -0.166 RESID 58 (S): C 177.216 177.216 175.967 1.249 RESID 58 (S): CA 58.466 58.466 58.574 -0.108 RESID 58 (S): CB 64.620 64.620 64.081 0.539 RESID 58 (S): H 8.162 8.162 7.872 0.290 RESID 59 (S): N 119.805 119.805 118.348 1.457 RESID 59 (S): HA 4.041 4.041 4.047 -0.006 RESID 59 (S): C 176.656 176.656 175.545 1.111 RESID 59 (S): CA 61.602 61.602 61.105 0.497 RESID 59 (S): CB 62.661 62.661 63.147 -0.486 RESID 59 (S): H 9.019 9.019 8.991 0.028 RESID 60 (E): N 118.614 118.614 119.037 -0.423 RESID 60 (E): HA 4.241 4.241 4.038 0.203 RESID 60 (E): C 177.218 177.218 177.538 -0.320 RESID 60 (E): CA 59.511 59.511 58.296 1.215 RESID 60 (E): CB 27.719 27.719 28.747 -1.028 RESID 60 (E): H 8.519 8.519 8.707 -0.188 RESID 61 (Q): N 118.739 118.739 117.473 1.266 RESID 61 (Q): HA 5.161 5.161 5.048 0.113 RESID 61 (Q): C 173.161 173.161 175.992 -2.831 RESID 61 (Q): CA 54.258 54.258 55.284 -1.026 RESID 61 (Q): CB 27.939 27.939 31.029 -3.090 RESID 61 (Q): H 7.666 7.666 7.983 -0.317 RESID 62 (A): N 122.479 122.479 122.960 -0.481 RESID 62 (A): HA 5.068 5.068 4.433 0.635 RESID 62 (A): C 176.567 176.567 175.513 1.054 RESID 62 (A): CA 51.141 51.141 51.955 -0.814 RESID 62 (A): CB 20.693 20.693 20.354 0.340 RESID 62 (A): H 7.228 7.228 7.459 -0.231 RESID 63 (W): N 124.886 124.886 120.962 3.924 RESID 63 (W): HA 4.960 4.960 5.510 -0.550 RESID 63 (W): C 174.271 174.271 175.647 -1.376 RESID 63 (W): CA 55.876 55.876 56.009 -0.133 RESID 63 (W): CB 32.019 32.019 33.668 -1.649 RESID 63 (W): H 9.568 9.568 9.070 0.498 RESID 64 (I): N 122.573 122.573 114.691 7.882 RESID 64 (I): HA 4.716 4.716 5.363 -0.647 RESID 64 (I): C 177.143 177.143 174.223 2.920 RESID 64 (I): CA 61.031 61.031 59.565 1.466 RESID 64 (I): CB 40.329 40.329 42.060 -1.731 RESID 64 (I): H 10.260 10.260 9.319 0.941 RESID 65 (L): N 132.354 132.354 122.944 9.410 RESID 65 (L): HA 5.500 5.500 5.323 0.177 RESID 65 (L): C 177.014 177.014 176.108 0.906 RESID 65 (L): CA 54.239 54.239 53.498 0.741 RESID 65 (L): CB 42.436 42.436 44.699 -2.263 RESID 65 (L): H 9.424 9.424 9.078 0.346 RESID 66 (R): N 120.491 120.491 121.673 -1.182 RESID 66 (R): HA 4.870 4.870 5.015 -0.145 RESID 66 (R): C 175.205 175.205 175.187 0.018 RESID 66 (R): CA 54.930 54.930 53.554 1.376 RESID 66 (R): CB 32.930 32.930 33.635 -0.705 RESID 66 (R): H 8.395 8.395 8.810 -0.415 RESID 67 (S): N 119.783 119.783 118.187 1.596 RESID 67 (S): HA 3.068 3.068 3.549 -0.481 RESID 67 (S): C 174.554 174.554 173.663 0.891 RESID 67 (S): CA 58.564 58.564 59.113 -0.549 RESID 67 (S): CB 62.516 62.516 63.484 -0.968 RESID 67 (S): H 8.571 8.571 8.940 -0.369 RESID 68 (Y): N 130.761 130.761 127.033 3.728 RESID 68 (Y): HA 4.442 4.442 4.576 -0.134 RESID 68 (Y): C 174.497 174.497 174.383 0.114 RESID 68 (Y): CA 59.703 59.703 59.073 0.630 RESID 68 (Y): CB 39.136 39.136 41.390 -2.254 RESID 68 (Y): H 8.524 8.524 8.060 0.464 RESID 69 (D): N 116.748 116.748 117.104 -0.356 RESID 69 (D): HA 4.585 4.585 4.729 -0.144 RESID 69 (D): C 176.343 176.343 174.624 1.719 RESID 69 (D): CA 52.870 52.870 53.142 -0.272 RESID 69 (D): CB 41.874 41.874 43.457 -1.583 RESID 69 (D): H 6.988 6.988 7.659 -0.671 RESID 70 (S): N 123.125 123.125 114.746 8.379 RESID 70 (S): HA 4.256 4.256 4.463 -0.207 RESID 70 (S): C 177.052 177.052 174.491 2.561 RESID 70 (S): CA 60.839 60.839 58.519 2.320 RESID 70 (S): CB 62.553 62.553 64.956 -2.403 RESID 70 (S): H 8.754 8.754 8.366 0.388 RESID 71 (N): N 119.889 119.889 117.665 2.224 RESID 71 (N): HA 4.536 4.536 4.914 -0.378 RESID 71 (N): C 176.267 176.267 176.175 0.092 RESID 71 (N): CA 55.799 55.799 53.973 1.826 RESID 71 (N): CB 38.577 38.577 39.386 -0.809 RESID 71 (N): H 8.314 8.314 8.505 -0.191 RESID 72 (S): N 112.068 112.068 114.833 -2.765 RESID 72 (S): HA 4.540 4.540 4.585 -0.045 RESID 72 (S): C 173.732 173.732 173.372 0.360 RESID 72 (S): CA 57.751 57.751 58.154 -0.403 RESID 72 (S): CB 63.985 63.985 64.149 -0.164 RESID 72 (S): H 7.520 7.520 8.292 -0.772 RESID 73 (N): N 117.412 117.412 116.990 0.422 RESID 73 (N): HA 4.476 4.476 4.371 0.105 RESID 73 (N): C 173.430 173.430 173.681 -0.251 RESID 73 (N): CA 54.537 54.537 54.362 0.175 RESID 73 (N): CB 37.089 37.089 37.898 -0.809 RESID 73 (N): H 7.881 7.881 8.567 -0.686 RESID 74 (T): N 103.610 103.610 107.651 -4.041 RESID 74 (T): HA 5.507 5.507 5.298 0.209 RESID 74 (T): C 177.237 177.237 173.554 3.683 RESID 74 (T): CA 59.633 59.633 60.650 -1.017 RESID 74 (T): CB 72.103 72.103 70.554 1.549 RESID 74 (T): H 7.727 7.727 7.567 0.160 RESID 75 (W): N 124.666 124.666 122.376 2.290 RESID 75 (W): HA 5.170 5.170 5.420 -0.250 RESID 75 (W): C 176.062 176.062 175.349 0.713 RESID 75 (W): CA 57.663 57.663 56.636 1.027 RESID 75 (W): CB 33.213 33.213 34.129 -0.916 RESID 75 (W): H 9.409 9.409 9.332 0.077 RESID 76 (T): N 110.767 110.767 109.862 0.905 RESID 76 (T): HA 5.092 5.092 5.021 0.071 RESID 76 (T): C 174.551 174.551 173.282 1.269 RESID 76 (T): CA 60.584 60.584 60.481 0.103 RESID 76 (T): CB 71.472 71.472 71.677 -0.205 RESID 76 (T): H 9.430 9.430 9.328 0.102 RESID 77 (I): N 121.419 121.419 122.074 -0.655 RESID 77 (I): HA 5.065 5.065 5.247 -0.182 RESID 77 (I): C 176.155 176.155 174.765 1.390 RESID 77 (I): CA 61.926 61.926 60.265 1.661 RESID 77 (I): CB 40.811 40.811 41.571 -0.760 RESID 77 (I): H 9.196 9.196 8.986 0.210 RESID 78 (S): N 121.963 121.963 120.558 1.405 RESID 78 (S): HA 5.584 5.584 5.322 0.262 RESID 78 (S): CA 55.733 55.733 56.172 -0.439 RESID 78 (S): CB 65.891 65.891 66.172 -0.282 RESID 78 (S): H 9.133 9.133 8.460 0.673 RESID 79 (P): HA 3.814 3.814 4.223 -0.409 RESID 79 (P): C 178.105 178.105 176.413 1.692 RESID 79 (P): CA 62.746 62.746 62.165 0.581 RESID 79 (P): CB 30.216 30.216 32.033 -1.817 RESID 80 (V): N 121.939 121.939 120.145 1.794 RESID 80 (V): HA 3.559 3.559 3.706 -0.147 RESID 80 (V): C 177.678 177.678 177.644 0.034 RESID 80 (V): CA 66.091 66.091 65.089 1.002 RESID 80 (V): CB 31.550 31.550 31.454 0.096 RESID 80 (V): H 7.345 7.345 8.183 -0.838 RESID 81 (G): N 104.563 104.563 107.485 -2.922 RESID 81 (G): C 174.942 174.942 174.525 0.417 RESID 81 (G): CA 45.103 45.103 45.795 -0.692 RESID 81 (G): H 8.945 8.945 7.633 1.312 RESID 82 (S): N 111.874 111.874 115.394 -3.520 RESID 82 (S): HA 4.619 4.619 4.687 -0.068 RESID 82 (S): CA 55.607 55.607 55.099 0.508 RESID 82 (S): CB 62.293 62.293 63.590 -1.297 RESID 82 (S): H 6.959 6.959 7.140 -0.181 RESID 83 (P): HA 4.329 4.329 4.600 -0.271 RESID 83 (P): C 176.569 176.569 176.549 0.020 RESID 83 (P): CA 65.265 65.265 64.137 1.128 RESID 83 (P): CB 32.753 32.753 31.670 1.083 RESID 84 (N): N 116.421 116.421 115.372 1.049 RESID 84 (N): HA 4.982 4.982 4.580 0.402 RESID 84 (N): C 175.953 175.953 175.310 0.643 RESID 84 (N): CA 52.887 52.887 54.226 -1.339 RESID 84 (N): CB 38.821 38.821 38.277 0.544 RESID 84 (N): H 8.489 8.489 8.408 0.081 RESID 85 (S): N 114.678 114.678 113.156 1.522 RESID 85 (S): HA 4.613 4.613 5.013 -0.400 RESID 85 (S): C 172.917 172.917 172.580 0.337 RESID 85 (S): CA 59.267 59.267 57.636 1.631 RESID 85 (S): CB 64.480 64.480 66.811 -2.330 RESID 85 (S): H 7.982 7.982 7.631 0.351 RESID 86 (Q): N 118.988 118.988 118.101 0.887 RESID 86 (Q): HA 5.451 5.451 5.315 0.136 RESID 86 (Q): C 179.177 179.177 174.463 4.714 RESID 86 (Q): CA 54.365 54.365 54.557 -0.192 RESID 86 (Q): CB 34.650 34.650 33.085 1.565 RESID 86 (Q): H 9.414 9.414 9.240 0.174 RESID 87 (I): N 119.732 119.732 121.136 -1.404 RESID 87 (I): HA 4.634 4.634 4.816 -0.182 RESID 87 (I): C 176.507 176.507 176.981 -0.474 RESID 87 (I): CA 63.494 63.494 62.053 1.441 RESID 87 (I): CB 38.268 38.268 38.320 -0.052 RESID 87 (I): H 8.863 8.863 8.678 0.185 RESID 88 (G): N 118.300 118.300 113.753 4.547 RESID 88 (G): C 170.546 170.546 172.424 -1.878 RESID 88 (G): CA 43.391 43.391 44.467 -1.076 RESID 88 (G): H 9.739 9.739 9.159 0.580 RESID 89 (W): N 126.107 126.107 121.683 4.424 RESID 89 (W): HA 4.512 4.512 4.968 -0.456 RESID 89 (W): C 176.074 176.074 176.943 -0.869 RESID 89 (W): CA 56.162 56.162 57.172 -1.010 RESID 89 (W): CB 30.349 30.349 30.668 -0.319 RESID 89 (W): H 9.872 9.872 8.337 1.535 RESID 90 (G): N 115.792 115.792 108.542 7.250 RESID 90 (G): C 174.246 174.246 173.430 0.816 RESID 90 (G): CA 45.360 45.360 44.506 0.854 RESID 90 (G): H 8.953 8.953 8.481 0.472 RESID 91 (A): N 123.941 123.941 120.930 3.011 RESID 91 (A): HA 4.231 4.231 3.704 0.527 RESID 91 (A): C 178.553 178.553 177.213 1.340 RESID 91 (A): CA 53.493 53.493 53.310 0.183 RESID 91 (A): CB 18.327 18.327 16.985 1.342 RESID 91 (A): H 8.361 8.361 8.050 0.311 RESID 92 (G): N 109.115 109.115 105.874 3.241 RESID 92 (G): C 174.443 174.443 174.090 0.353 RESID 92 (G): CA 45.222 45.222 44.214 1.008 RESID 92 (G): H 8.814 8.814 8.383 0.431 RESID 93 (N): N 114.247 114.247 116.021 -1.774 RESID 93 (N): HA 4.417 4.417 4.937 -0.520 RESID 93 (N): C 172.621 172.621 173.406 -0.785 RESID 93 (N): CA 55.183 55.183 53.940 1.243 RESID 93 (N): CB 36.270 36.270 37.768 -1.498 RESID 93 (N): H 8.623 8.623 8.647 -0.024 RESID 94 (V): N 112.572 112.572 111.774 0.798 RESID 94 (V): HA 5.100 5.100 4.618 0.482 RESID 94 (V): CA 56.702 56.702 57.965 -1.263 RESID 94 (V): CB 34.101 34.101 34.536 -0.435 RESID 94 (V): H 6.953 6.953 7.616 -0.663 RESID 95 (P): HA 4.885 4.885 5.016 -0.131 RESID 95 (P): C 176.117 176.117 175.878 0.239 RESID 95 (P): CA 61.249 61.249 61.952 -0.703 RESID 95 (P): CB 30.763 30.763 31.628 -0.865 RESID 96 (V): N 113.170 113.170 117.852 -4.682 RESID 96 (V): HA 4.724 4.724 4.843 -0.119 RESID 96 (V): C 173.693 173.693 174.512 -0.819 RESID 96 (V): CA 58.947 58.947 58.954 -0.007 RESID 96 (V): CB 37.392 37.392 35.536 1.856 RESID 96 (V): H 8.228 8.228 9.192 -0.964 RESID 97 (V): N 122.149 122.149 122.448 -0.299 RESID 97 (V): HA 4.662 4.662 4.336 0.326 RESID 97 (V): C 174.817 174.817 175.134 -0.317 RESID 97 (V): CA 63.524 63.524 63.160 0.364 RESID 97 (V): CB 31.364 31.364 30.795 0.569 RESID 97 (V): H 8.900 8.900 8.094 0.806 RESID 98 (L): N 129.879 129.879 127.678 2.201 RESID 98 (L): HA 5.052 5.052 5.202 -0.150 RESID 98 (L): CA 52.739 52.739 51.711 1.028 RESID 98 (L): CB 46.171 46.171 45.493 0.678 RESID 98 (L): H 9.327 9.327 9.049 0.278 RESID 99 (P): HA 4.774 4.774 4.572 0.202 RESID 99 (P): CA 61.511 61.511 62.222 -0.711 RESID 99 (P): CB 30.469 30.469 31.263 -0.794 RESID 100 (P): HA 3.943 3.943 4.538 -0.595 RESID 100 (P): C 177.238 177.238 175.620 1.618 RESID 100 (P): CA 63.927 63.927 63.448 0.479 RESID 100 (P): CB 32.376 32.376 31.288 1.088 RESID 101 (N): N 118.409 118.409 123.272 -4.863 RESID 101 (N): HA 4.476 4.476 4.627 -0.151 RESID 101 (N): C 170.708 170.708 174.546 -3.838 RESID 101 (N): CA 53.024 53.024 51.362 1.661 RESID 101 (N): CB 37.551 37.551 40.758 -3.207 RESID 101 (N): H 6.971 6.971 7.844 -0.873 RESID 102 (N): N 112.776 112.776 121.675 -8.899 RESID 102 (N): HA 3.787 3.787 4.410 -0.623 RESID 102 (N): C 173.806 173.806 175.548 -1.742 RESID 102 (N): CA 54.087 54.087 53.079 1.008 RESID 102 (N): CB 37.185 37.185 36.400 0.785 RESID 102 (N): H 7.970 7.970 8.498 -0.528 RESID 103 (Y): N 119.975 119.975 120.839 -0.864 RESID 103 (Y): HA 4.543 4.543 4.133 0.410 RESID 103 (Y): C 175.661 175.661 175.176 0.485 RESID 103 (Y): CA 57.839 57.839 56.865 0.973 RESID 103 (Y): CB 38.096 38.096 35.462 2.634 RESID 103 (Y): H 7.765 7.765 7.822 -0.057 RESID 104 (V): N 115.353 115.353 114.111 1.242 RESID 104 (V): HA 5.177 5.177 4.085 1.092 RESID 104 (V): C 172.244 172.244 175.416 -3.172 RESID 104 (V): CA 57.607 57.607 61.964 -4.356 RESID 104 (V): CB 35.973 35.973 32.367 3.606 RESID 104 (V): H 7.325 7.325 7.546 -0.221 RESID 105 (W): N 118.723 118.723 122.053 -3.330 RESID 105 (W): HA 4.827 4.827 5.061 -0.234 RESID 105 (W): C 175.772 175.772 175.781 -0.009 RESID 105 (W): CA 54.765 54.765 55.736 -0.971 RESID 105 (W): CB 32.498 32.498 33.282 -0.784 RESID 105 (W): H 8.835 8.835 8.878 -0.043 RESID 106 (T): N 121.468 121.468 119.009 2.459 RESID 106 (T): HA 4.883 4.883 5.196 -0.313 RESID 106 (T): C 174.459 174.459 173.802 0.657 RESID 106 (T): CA 62.125 62.125 62.379 -0.254 RESID 106 (T): CB 69.467 69.467 70.125 -0.658 RESID 106 (T): H 9.571 9.571 9.106 0.465 RESID 107 (L): N 127.098 127.098 127.026 0.072 RESID 107 (L): HA 4.822 4.822 5.151 -0.329 RESID 107 (L): C 175.229 175.229 176.808 -1.579 RESID 107 (L): CA 53.582 53.582 52.952 0.630 RESID 107 (L): CB 41.399 41.399 42.744 -1.345 RESID 107 (L): H 7.619 7.619 8.068 -0.449 RESID 108 (T): N 119.647 119.647 119.281 0.366 RESID 108 (T): HA 4.386 4.386 4.614 -0.228 RESID 108 (T): C 173.286 173.286 172.378 0.908 RESID 108 (T): CA 62.217 62.217 61.337 0.880 RESID 108 (T): CB 70.076 70.076 72.101 -2.025 RESID 108 (T): H 8.068 8.068 8.704 -0.636 RESID 109 (L): N 130.409 130.409 126.278 4.131 RESID 109 (L): HA 3.510 3.510 4.656 -1.146 RESID 109 (L): C 175.179 175.179 175.816 -0.637 RESID 109 (L): CA 55.277 55.277 53.189 2.088 RESID 109 (L): CB 40.598 40.598 44.366 -3.768 RESID 109 (L): H 8.900 8.900 8.508 0.392 RESID 110 (T): N 120.205 120.205 114.003 6.202 RESID 110 (T): HA 4.894 4.894 4.800 0.094 RESID 110 (T): C 176.376 176.376 175.775 0.601 RESID 110 (T): CA 60.103 60.103 60.431 -0.328 RESID 110 (T): CB 72.953 72.953 70.864 2.089 RESID 110 (T): H 7.665 7.665 8.261 -0.596 RESID 111 (S): N 117.022 117.022 114.413 2.609 RESID 111 (S): HA 4.190 4.190 4.247 -0.057 RESID 111 (S): C 174.720 174.720 175.182 -0.462 RESID 111 (S): CA 60.745 60.745 59.354 1.391 RESID 111 (S): CB 62.659 62.659 62.652 0.007 RESID 111 (S): H 9.133 9.133 8.693 0.440 RESID 112 (G): N 107.314 107.314 107.786 -0.472 RESID 112 (G): C 172.942 172.942 172.969 -0.027 RESID 112 (G): CA 44.142 44.142 44.722 -0.580 RESID 112 (G): H 8.239 8.239 7.559 0.680 RESID 113 (G): N 105.588 105.588 107.073 -1.485 RESID 113 (G): C 175.795 175.795 172.255 3.540 RESID 113 (G): CA 42.724 42.724 45.447 -2.723 RESID 113 (G): H 7.433 7.433 7.349 0.084 RESID 114 (Y): N 121.585 121.585 119.346 2.239 RESID 114 (Y): HA 4.842 4.842 5.273 -0.431 RESID 114 (Y): C 175.587 175.587 175.682 -0.095 RESID 114 (Y): CA 61.238 61.238 58.648 2.591 RESID 114 (Y): CB 38.793 38.793 40.489 -1.696 RESID 114 (Y): H 9.691 9.691 8.209 1.482 RESID 115 (N): N 123.303 123.303 116.600 6.703 RESID 115 (N): HA 5.075 5.075 5.257 -0.182 RESID 115 (N): C 174.239 174.239 173.397 0.842 RESID 115 (N): CA 51.065 51.065 52.671 -1.606 RESID 115 (N): CB 40.542 40.542 43.348 -2.806 RESID 115 (N): H 9.363 9.363 9.204 0.159 RESID 116 (I): N 130.562 130.562 120.963 9.599 RESID 116 (I): HA 4.236 4.236 4.451 -0.215 RESID 116 (I): C 173.936 173.936 173.784 0.152 RESID 116 (I): CA 62.066 62.066 60.334 1.732 RESID 116 (I): CB 37.326 37.326 38.735 -1.409 RESID 116 (I): H 9.468 9.468 8.362 1.106 RESID 117 (Q): N 121.811 121.811 125.317 -3.506 RESID 117 (Q): HA 5.870 5.870 5.136 0.734 RESID 117 (Q): C 177.747 177.747 175.380 2.367 RESID 117 (Q): CA 53.156 53.156 53.097 0.059 RESID 117 (Q): CB 37.420 37.420 33.353 4.066 RESID 117 (Q): H 8.836 8.836 8.883 -0.047 RESID 118 (D): N 116.489 116.489 120.355 -3.866 RESID 118 (D): HA 4.827 4.827 4.499 0.328 RESID 118 (D): C 178.434 178.434 177.707 0.727 RESID 118 (D): CA 54.701 54.701 53.996 0.705 RESID 118 (D): CB 39.993 39.993 40.847 -0.854 RESID 118 (D): H 9.492 9.492 8.196 1.296 RESID 119 (G): N 113.761 113.761 105.769 7.992 RESID 119 (G): C 174.130 174.130 174.165 -0.035 RESID 119 (G): CA 46.711 46.711 46.633 0.078 RESID 119 (G): H 10.193 10.193 8.654 1.539 RESID 120 (K): N 114.165 114.165 114.931 -0.766 RESID 120 (K): HA 4.346 4.346 4.370 -0.024 RESID 120 (K): C 175.032 175.032 176.098 -1.066 RESID 120 (K): CA 55.737 55.737 55.040 0.697 RESID 120 (K): CB 32.698 32.698 32.486 0.212 RESID 120 (K): H 6.552 6.552 7.512 -0.960 RESID 121 (R): N 116.377 116.377 118.924 -2.547 RESID 121 (R): HA 3.562 3.562 4.144 -0.582 RESID 121 (R): C 175.048 175.048 176.389 -1.341 RESID 121 (R): CA 58.164 58.164 57.205 0.959 RESID 121 (R): CB 26.672 26.672 27.203 -0.531 RESID 121 (R): H 7.608 7.608 8.076 -0.468 RESID 122 (T): N 113.874 113.874 109.788 4.086 RESID 122 (T): HA 4.518 4.518 4.454 0.064 RESID 122 (T): C 175.283 175.283 173.980 1.303 RESID 122 (T): CA 62.744 62.744 61.657 1.087 RESID 122 (T): CB 71.739 71.739 70.595 1.144 RESID 122 (T): H 11.293 11.293 9.221 2.072 RESID 123 (V): N 118.928 118.928 115.574 3.354 RESID 123 (V): HA 4.786 4.786 4.795 -0.009 RESID 123 (V): C 174.592 174.592 173.033 1.559 RESID 123 (V): CA 60.369 60.369 60.366 0.003 RESID 123 (V): CB 37.229 37.229 35.291 1.938 RESID 123 (V): H 8.265 8.265 8.257 0.008 RESID 124 (S): N 112.714 112.714 114.487 -1.773 RESID 124 (S): HA 5.812 5.812 5.314 0.498 RESID 124 (S): C 175.334 175.334 173.766 1.568 RESID 124 (S): CA 57.979 57.979 56.390 1.589 RESID 124 (S): CB 67.321 67.321 65.767 1.554 RESID 124 (S): H 9.127 9.127 8.839 0.288 RESID 125 (W): N 125.209 125.209 124.959 0.250 RESID 125 (W): HA 5.627 5.627 5.098 0.529 RESID 125 (W): C 178.008 178.008 177.323 0.685 RESID 125 (W): CA 55.392 55.392 56.328 -0.936 RESID 125 (W): CB 29.926 29.926 28.871 1.055 RESID 125 (W): H 8.887 8.887 8.574 0.313 RESID 126 (S): N 119.520 119.520 115.438 4.082 RESID 126 (S): HA 5.432 5.432 5.541 -0.109 RESID 126 (S): C 171.577 171.577 172.989 -1.412 RESID 126 (S): CA 58.607 58.607 57.139 1.468 RESID 126 (S): CB 66.261 66.261 66.621 -0.360 RESID 126 (S): H 9.869 9.869 9.325 0.544 RESID 127 (L): N 113.677 113.677 118.053 -4.376 RESID 127 (L): HA 5.130 5.130 4.736 0.394 RESID 127 (L): C 176.487 176.487 175.798 0.689 RESID 127 (L): CA 52.512 52.512 52.887 -0.375 RESID 127 (L): CB 43.580 43.580 45.437 -1.857 RESID 127 (L): H 6.534 6.534 8.426 -1.892 RESID 128 (N): N 121.694 121.694 117.363 4.331 RESID 128 (N): HA 4.660 4.660 4.824 -0.164 RESID 128 (N): C 175.425 175.425 175.298 0.127 RESID 128 (N): CA 55.952 55.952 53.917 2.035 RESID 128 (N): CB 39.232 39.232 40.642 -1.410 RESID 128 (N): H 8.680 8.680 9.074 -0.394 RESID 129 (N): N 118.808 118.808 116.974 1.834 RESID 129 (N): HA 4.986 4.986 4.837 0.149 RESID 129 (N): C 175.767 175.767 174.739 1.028 RESID 129 (N): CA 54.061 54.061 53.248 0.813 RESID 129 (N): CB 41.171 41.171 40.754 0.417 RESID 129 (N): H 10.684 10.684 8.738 1.946 RESID 130 (A): N 127.747 127.747 123.058 4.689 RESID 130 (A): HA 3.556 3.556 3.960 -0.404 RESID 130 (A): C 172.520 172.520 175.682 -3.162 RESID 130 (A): CA 52.587 52.587 53.469 -0.882 RESID 130 (A): CB 16.178 16.178 16.988 -0.810 RESID 130 (A): H 10.346 10.346 8.059 2.287 RESID 131 (T): N 105.530 105.530 108.429 -2.899 RESID 131 (T): HA 4.446 4.446 4.646 -0.200 RESID 131 (T): C 173.606 173.606 173.272 0.334 RESID 131 (T): CA 58.311 58.311 59.061 -0.750 RESID 131 (T): CB 71.614 71.614 71.674 -0.060 RESID 131 (T): H 7.048 7.048 7.368 -0.320 RESID 132 (A): N 121.772 121.772 123.101 -1.329 RESID 132 (A): HA 3.730 3.730 4.133 -0.403 RESID 132 (A): C 178.759 178.759 178.994 -0.235 RESID 132 (A): CA 54.238 54.238 53.000 1.238 RESID 132 (A): CB 18.371 18.371 18.590 -0.219 RESID 132 (A): H 8.932 8.932 8.483 0.449 RESID 133 (G): N 113.923 113.923 110.760 3.163 RESID 133 (G): C 173.425 173.425 173.800 -0.375 RESID 133 (G): CA 45.223 45.223 44.974 0.249 RESID 133 (G): H 8.961 8.961 8.758 0.203 RESID 134 (E): N 123.206 123.206 120.723 2.483 RESID 134 (E): HA 3.954 3.954 4.568 -0.614 RESID 134 (E): C 176.144 176.144 175.329 0.815 RESID 134 (E): CA 57.261 57.261 54.758 2.503 RESID 134 (E): CB 31.079 31.079 31.920 -0.841 RESID 134 (E): H 7.582 7.582 7.685 -0.103 RESID 135 (E): N 121.970 121.970 123.985 -2.015 RESID 135 (E): HA 4.319 4.319 4.582 -0.263 RESID 135 (E): C 175.674 175.674 176.785 -1.111 RESID 135 (E): CA 55.936 55.936 56.385 -0.449 RESID 135 (E): CB 28.741 28.741 30.314 -1.573 RESID 135 (E): H 8.257 8.257 8.690 -0.433 RESID 136 (V): N 123.620 123.620 124.796 -1.176 RESID 136 (V): HA 3.692 3.692 3.923 -0.231 RESID 136 (V): C 173.701 173.701 175.965 -2.264 RESID 136 (V): CA 63.687 63.687 63.999 -0.312 RESID 136 (V): CB 31.940 31.940 31.963 -0.023 RESID 136 (V): H 7.217 7.217 8.351 -1.134 RESID 137 (S): N 118.884 118.884 118.117 0.767 RESID 137 (S): HA 4.893 4.893 4.834 0.059 RESID 137 (S): C 173.718 173.718 173.070 0.648 RESID 137 (S): CA 57.808 57.808 55.959 1.849 RESID 137 (S): CB 64.943 64.943 65.769 -0.826 RESID 137 (S): H 8.474 8.474 8.773 -0.299 RESID 138 (I): N 124.104 124.104 120.038 4.066 RESID 138 (I): HA 4.133 4.133 5.095 -0.962 RESID 138 (I): C 176.077 176.077 175.436 0.641 RESID 138 (I): CA 61.039 61.039 60.068 0.971 RESID 138 (I): CB 38.718 38.718 42.035 -3.317 RESID 138 (I): H 7.932 7.932 8.099 -0.167 RESID 139 (G): N 115.613 115.613 112.395 3.218 RESID 139 (G): C 171.871 171.871 172.203 -0.332 RESID 139 (G): CA 47.216 47.216 45.508 1.708 RESID 139 (G): H 8.505 8.505 8.872 -0.367 RESID 140 (A): N 128.898 128.898 121.608 7.290 RESID 140 (A): HA 4.372 4.372 4.329 0.043 RESID 140 (A): C 177.939 177.939 177.668 0.271 RESID 140 (A): CA 52.665 52.665 52.267 0.398 RESID 140 (A): CB 19.190 19.190 19.478 -0.288 RESID 140 (A): H 8.520 8.520 8.175 0.345 RESID 141 (D): N 120.771 120.771 119.817 0.954 RESID 141 (D): HA 4.580 4.580 4.368 0.212 RESID 141 (D): C 175.295 175.295 175.529 -0.234 RESID 141 (D): CA 53.658 53.658 55.109 -1.451 RESID 141 (D): CB 40.514 40.514 41.422 -0.908 RESID 141 (D): H 8.516 8.516 8.440 0.076 RESID 142 (A): N 125.510 125.510 126.045 -0.535 RESID 142 (A): HA 4.488 4.488 4.481 0.007 RESID 142 (A): C 177.697 177.697 176.540 1.157 RESID 142 (A): CA 51.905 51.905 51.097 0.808 RESID 142 (A): CB 21.518 21.518 21.663 -0.145 RESID 142 (A): H 7.859 7.859 8.036 -0.177 RESID 143 (T): N 118.345 118.345 113.643 4.702 RESID 143 (T): HA 3.700 3.700 3.925 -0.225 RESID 143 (T): C 175.422 175.422 175.044 0.378 RESID 143 (T): CA 64.609 64.609 65.369 -0.760 RESID 143 (T): CB 69.243 69.243 68.871 0.372 RESID 143 (T): H 8.256 8.256 8.474 -0.218 RESID 144 (F): N 118.570 118.570 112.113 6.457 RESID 144 (F): HA 4.318 4.318 4.743 -0.425 RESID 144 (F): C 176.217 176.217 175.605 0.612 RESID 144 (F): CA 61.381 61.381 57.670 3.711 RESID 144 (F): CB 39.462 39.462 38.729 0.733 RESID 144 (F): H 8.717 8.717 7.164 1.553 RESID 145 (S): N 113.661 113.661 116.568 -2.907 RESID 145 (S): HA 4.850 4.850 4.442 0.408 RESID 145 (S): C 176.622 176.622 174.871 1.751 RESID 145 (S): CA 59.453 59.453 59.447 0.006 RESID 145 (S): CB 62.390 62.390 62.629 -0.239 RESID 145 (S): H 8.676 8.676 7.791 0.885 RESID 146 (G): N 109.232 109.232 107.015 2.217 RESID 146 (G): C 174.279 174.279 172.425 1.854 RESID 146 (G): CA 44.879 44.879 44.718 0.161 RESID 146 (G): H 7.458 7.458 7.754 -0.296 RESID 147 (R): N 123.018 123.018 118.921 4.097 RESID 147 (R): HA 5.432 5.432 4.927 0.505 RESID 147 (R): C 173.815 173.815 174.025 -0.210 RESID 147 (R): CA 52.273 52.273 54.699 -2.426 RESID 147 (R): CB 32.740 32.740 34.787 -2.047 RESID 147 (R): H 7.569 7.569 7.494 0.075 RESID 148 (W): N 118.416 118.416 119.072 -0.656 RESID 148 (W): HA 4.831 4.831 5.211 -0.380 RESID 148 (W): C 174.346 174.346 174.742 -0.396 RESID 148 (W): CA 55.649 55.649 56.799 -1.150 RESID 148 (W): CB 31.991 31.991 33.467 -1.476 RESID 148 (W): H 8.710 8.710 9.211 -0.501 RESID 149 (V): N 125.860 125.860 117.712 8.148 RESID 149 (V): HA 4.119 4.119 4.484 -0.365 RESID 149 (V): C 173.558 173.558 173.859 -0.301 RESID 149 (V): CA 61.708 61.708 60.918 0.790 RESID 149 (V): CB 32.459 32.459 35.447 -2.988 RESID 149 (V): H 9.694 9.694 8.923 0.771 RESID 150 (I): N 125.094 125.094 123.278 1.816 RESID 150 (I): HA 4.834 4.834 5.054 -0.220 RESID 150 (I): C 175.551 175.551 175.075 0.476 RESID 150 (I): CA 60.985 60.985 59.331 1.654 RESID 150 (I): CB 38.754 38.754 41.787 -3.033 RESID 150 (I): H 7.745 7.745 8.252 -0.507 RESID 151 (E): N 126.812 126.812 124.686 2.126 RESID 151 (E): HA 4.865 4.865 4.803 0.062 RESID 151 (E): C 174.295 174.295 174.533 -0.238 RESID 151 (E): CA 54.687 54.687 54.083 0.605 RESID 151 (E): CB 33.871 33.871 34.582 -0.711 RESID 151 (E): H 8.929 8.929 8.946 -0.017 RESID 152 (K): N 126.748 126.748 123.146 3.602 RESID 152 (K): HA 3.836 3.836 4.144 -0.308 RESID 152 (K): C 176.297 176.297 175.829 0.468 RESID 152 (K): CA 57.492 57.492 54.903 2.589 RESID 152 (K): CB 33.304 33.304 33.184 0.120 RESID 152 (K): H 8.661 8.661 8.454 0.207 N HA C CA CB H RESID 3 (H): 0.396 ----- ----- -0.024 -2.630 0.676 RESID 4 (H): -0.230 0.134 ----- -0.827 -2.724 0.001 RESID 6 (H): ----- ----- ----- ----- -0.269 ----- RESID 10 (H): ----- ----- 0.599 -1.219 -3.357 ----- RESID 11 (S): 2.875 -0.050 0.423 0.728 -0.913 0.516 RESID 12 (G): 1.594 ----- 0.185 -0.400 ----- 0.360 RESID 13 (D): 1.763 -0.317 1.789 1.037 -1.374 0.569 RESID 14 (S): 2.329 -0.031 ----- 1.581 -1.327 -0.061 RESID 15 (P): ----- -0.191 -0.440 0.024 -0.405 ----- RESID 16 (A): 1.895 0.266 -0.143 -1.980 0.084 -0.318 RESID 17 (V): 6.830 0.054 0.372 -0.387 -0.642 0.318 RESID 18 (T): 5.741 0.042 0.363 -0.808 1.035 0.173 RESID 19 (L): 2.178 0.142 -1.061 -0.521 1.341 0.095 RESID 20 (S): -3.141 0.058 1.050 -0.610 0.443 -1.004 RESID 21 (A): 1.195 -0.263 0.510 1.316 0.063 0.501 RESID 22 (G): -2.175 ----- -1.225 0.332 ----- -0.056 RESID 23 (N): 1.638 0.246 0.624 -1.188 -0.957 -0.302 RESID 24 (Y): 0.996 -0.144 1.162 1.071 0.085 0.843 RESID 25 (I): 2.649 0.065 0.958 0.817 -0.472 -0.028 RESID 26 (I): 1.665 -0.192 0.095 0.206 0.305 0.508 RESID 27 (Y): -2.331 0.631 0.372 -0.565 0.813 0.281 RESID 28 (N): 2.162 -0.617 -1.912 1.783 1.019 -0.340 RESID 29 (R): -4.223 -0.347 -2.906 1.134 0.378 -0.504 RESID 30 (V): 0.248 -0.062 0.905 1.337 -2.133 1.380 RESID 31 (L): 8.363 0.446 3.632 -2.391 4.957 1.109 RESID 32 (S): 3.896 0.332 ----- 1.147 -3.005 1.305 RESID 33 (P): ----- -0.523 -2.933 0.850 -3.211 ----- RESID 34 (R): -9.386 0.282 -0.193 -2.210 -0.054 -0.995 RESID 35 (G): 4.321 ----- -0.634 2.355 ----- 0.874 RESID 36 (E): -2.903 -0.343 1.722 1.133 -2.492 0.157 RESID 37 (K): 1.704 0.291 0.773 -1.006 0.752 -0.017 RESID 38 (L): 2.307 -0.487 -0.244 -0.537 -2.073 1.610 RESID 39 (A): -1.815 -0.304 2.291 1.052 -0.739 -0.214 RESID 40 (L): 5.394 -0.320 0.737 1.118 1.494 1.071 RESID 41 (T): 6.481 -0.369 -1.243 1.651 0.524 0.597 RESID 42 (Y): 2.300 0.455 ----- -4.070 0.331 0.597 RESID 43 (P): ----- 0.116 ----- 0.084 0.140 ----- RESID 44 (G): ----- ----- -1.794 0.814 ----- ----- RESID 45 (R): -3.259 -0.008 1.007 -0.327 1.534 -0.972 RESID 46 (Q): 0.431 0.128 0.111 0.401 1.165 0.275 RESID 47 (R): -2.742 -0.459 -1.264 1.338 -0.360 1.044 RESID 48 (T): -0.090 0.140 ----- 0.959 0.659 0.435 RESID 49 (P): ----- -0.354 -1.474 1.796 0.549 ----- RESID 50 (V): 2.185 0.049 -1.795 0.152 0.952 -0.004 RESID 51 (T): -6.407 0.279 1.704 -1.938 0.880 -1.158 RESID 52 (V): -10.286 0.037 1.719 -1.038 0.024 -0.307 RESID 53 (S): -3.068 ----- ----- ----- -0.846 -0.075 RESID 54 (P): ----- 0.161 1.612 0.063 -0.245 ----- RESID 55 (L): 3.618 0.286 2.164 0.313 1.416 0.284 RESID 56 (D): -0.894 -0.083 0.589 -0.674 -2.969 0.149 RESID 57 (G): 0.044 ----- -0.541 0.821 ----- -0.302 RESID 58 (S): 0.017 -0.166 1.249 -0.108 0.539 0.290 RESID 59 (S): 1.457 -0.006 1.111 0.497 -0.486 0.028 RESID 60 (E): -0.423 0.203 -0.320 1.215 -1.028 -0.188 RESID 61 (Q): 1.266 0.113 -2.831 -1.026 -3.090 -0.317 RESID 62 (A): -0.481 0.635 1.054 -0.814 0.340 -0.231 RESID 63 (W): 3.924 -0.550 -1.376 -0.133 -1.649 0.498 RESID 64 (I): 7.882 -0.647 2.920 1.466 -1.731 0.941 RESID 65 (L): 9.410 0.177 0.906 0.741 -2.263 0.346 RESID 66 (R): -1.182 -0.145 0.018 1.376 -0.705 -0.415 RESID 67 (S): 1.596 -0.481 0.891 -0.549 -0.968 -0.369 RESID 68 (Y): 3.728 -0.134 0.114 0.630 -2.254 0.464 RESID 69 (D): -0.356 -0.144 1.719 -0.272 -1.583 -0.671 RESID 70 (S): 8.379 -0.207 2.561 2.320 -2.403 0.388 RESID 71 (N): 2.224 -0.378 0.092 1.826 -0.809 -0.191 RESID 72 (S): -2.765 -0.045 0.360 -0.403 -0.164 -0.772 RESID 73 (N): 0.422 0.105 -0.251 0.175 -0.809 -0.686 RESID 74 (T): -4.041 0.209 3.683 -1.017 1.549 0.160 RESID 75 (W): 2.290 -0.250 0.713 1.027 -0.916 0.077 RESID 76 (T): 0.905 0.071 1.269 0.103 -0.205 0.102 RESID 77 (I): -0.655 -0.182 1.390 1.661 -0.760 0.210 RESID 78 (S): 1.405 0.262 ----- -0.439 -0.282 0.673 RESID 79 (P): ----- -0.409 1.692 0.581 -1.817 ----- RESID 80 (V): 1.794 -0.147 0.034 1.002 0.096 -0.838 RESID 81 (G): -2.922 ----- 0.417 -0.692 ----- 1.312 RESID 82 (S): -3.520 -0.068 ----- 0.508 -1.297 -0.181 RESID 83 (P): ----- -0.271 0.020 1.128 1.083 ----- RESID 84 (N): 1.049 0.402 0.643 -1.339 0.544 0.081 RESID 85 (S): 1.522 -0.400 0.337 1.631 -2.330 0.351 RESID 86 (Q): 0.887 0.136 4.714 -0.192 1.565 0.174 RESID 87 (I): -1.404 -0.182 -0.474 1.441 -0.052 0.185 RESID 88 (G): 4.547 ----- -1.878 -1.076 ----- 0.580 RESID 89 (W): 4.424 -0.456 -0.869 -1.010 -0.319 1.535 RESID 90 (G): 7.250 ----- 0.816 0.854 ----- 0.472 RESID 91 (A): 3.011 0.527 1.340 0.183 1.342 0.311 RESID 92 (G): 3.241 ----- 0.353 1.008 ----- 0.431 RESID 93 (N): -1.774 -0.520 -0.785 1.243 -1.498 -0.024 RESID 94 (V): 0.798 0.482 ----- -1.263 -0.435 -0.663 RESID 95 (P): ----- -0.131 0.239 -0.703 -0.865 ----- RESID 96 (V): -4.682 -0.119 -0.819 -0.007 1.856 -0.964 RESID 97 (V): -0.299 0.326 -0.317 0.364 0.569 0.806 RESID 98 (L): 2.201 -0.150 ----- 1.028 0.678 0.278 RESID 99 (P): ----- 0.202 ----- -0.711 -0.794 ----- RESID 100 (P): ----- -0.595 1.618 0.479 1.088 ----- RESID 101 (N): -4.863 -0.151 -3.838 1.661 -3.207 -0.873 RESID 102 (N): -8.899 -0.623 -1.742 1.008 0.785 -0.528 RESID 103 (Y): -0.864 0.410 0.485 0.973 2.634 -0.057 RESID 104 (V): 1.242 1.092 -3.172 -4.356 3.606 -0.221 RESID 105 (W): -3.330 -0.234 -0.009 -0.971 -0.784 -0.043 RESID 106 (T): 2.459 -0.313 0.657 -0.254 -0.658 0.465 RESID 107 (L): 0.072 -0.329 -1.579 0.630 -1.345 -0.449 RESID 108 (T): 0.366 -0.228 0.908 0.880 -2.025 -0.636 RESID 109 (L): 4.131 -1.146 -0.637 2.088 -3.768 0.392 RESID 110 (T): 6.202 0.094 0.601 -0.328 2.089 -0.596 RESID 111 (S): 2.609 -0.057 -0.462 1.391 0.007 0.440 RESID 112 (G): -0.472 ----- -0.027 -0.580 ----- 0.680 RESID 113 (G): -1.485 ----- 3.540 -2.723 ----- 0.084 RESID 114 (Y): 2.239 -0.431 -0.095 2.591 -1.696 1.482 RESID 115 (N): 6.703 -0.182 0.842 -1.606 -2.806 0.159 RESID 116 (I): 9.599 -0.215 0.152 1.732 -1.409 1.106 RESID 117 (Q): -3.506 0.734 2.367 0.059 4.066 -0.047 RESID 118 (D): -3.866 0.328 0.727 0.705 -0.854 1.296 RESID 119 (G): 7.992 ----- -0.035 0.078 ----- 1.539 RESID 120 (K): -0.766 -0.024 -1.066 0.697 0.212 -0.960 RESID 121 (R): -2.547 -0.582 -1.341 0.959 -0.531 -0.468 RESID 122 (T): 4.086 0.064 1.303 1.087 1.144 2.072 RESID 123 (V): 3.354 -0.009 1.559 0.003 1.938 0.008 RESID 124 (S): -1.773 0.498 1.568 1.589 1.554 0.288 RESID 125 (W): 0.250 0.529 0.685 -0.936 1.055 0.313 RESID 126 (S): 4.082 -0.109 -1.412 1.468 -0.360 0.544 RESID 127 (L): -4.376 0.394 0.689 -0.375 -1.857 -1.892 RESID 128 (N): 4.331 -0.164 0.127 2.035 -1.410 -0.394 RESID 129 (N): 1.834 0.149 1.028 0.813 0.417 1.946 RESID 130 (A): 4.689 -0.404 -3.162 -0.882 -0.810 2.287 RESID 131 (T): -2.899 -0.200 0.334 -0.750 -0.060 -0.320 RESID 132 (A): -1.329 -0.403 -0.235 1.238 -0.219 0.449 RESID 133 (G): 3.163 ----- -0.375 0.249 ----- 0.203 RESID 134 (E): 2.483 -0.614 0.815 2.503 -0.841 -0.103 RESID 135 (E): -2.015 -0.263 -1.111 -0.449 -1.573 -0.433 RESID 136 (V): -1.176 -0.231 -2.264 -0.312 -0.023 -1.134 RESID 137 (S): 0.767 0.059 0.648 1.849 -0.826 -0.299 RESID 138 (I): 4.066 -0.962 0.641 0.971 -3.317 -0.167 RESID 139 (G): 3.218 ----- -0.332 1.708 ----- -0.367 RESID 140 (A): 7.290 0.043 0.271 0.398 -0.288 0.345 RESID 141 (D): 0.954 0.212 -0.234 -1.451 -0.908 0.076 RESID 142 (A): -0.535 0.007 1.157 0.808 -0.145 -0.177 RESID 143 (T): 4.702 -0.225 0.378 -0.760 0.372 -0.218 RESID 144 (F): 6.457 -0.425 0.612 3.711 0.733 1.553 RESID 145 (S): -2.907 0.408 1.751 0.006 -0.239 0.885 RESID 146 (G): 2.217 ----- 1.854 0.161 ----- -0.296 RESID 147 (R): 4.097 0.505 -0.210 -2.426 -2.047 0.075 RESID 148 (W): -0.656 -0.380 -0.396 -1.150 -1.476 -0.501 RESID 149 (V): 8.148 -0.365 -0.301 0.790 -2.988 0.771 RESID 150 (I): 1.816 -0.220 0.476 1.654 -3.033 -0.507 RESID 151 (E): 2.126 0.062 -0.238 0.605 -0.711 -0.017 RESID 152 (K): 3.602 -0.308 0.468 2.589 0.120 0.207 DATA CS_STAT_INFO N RMS: 3.827 ppm Count: 134 Average Difference: -1.081 +/- 3.685 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 159 Average Difference: 0.038 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 1.416 ppm Count: 133 Average Difference: -0.256 +/- 1.398 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 145 Average Difference: -0.263 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 1.583 ppm Count: 131 Average Difference: 0.412 +/- 1.534 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 134 Average Difference: -0.155 +/- 0.696 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 106.949 2.966 RESID 2 (G): C 174.091 174.091 174.287 -0.196 RESID 2 (G): CA 45.028 45.028 45.917 -0.889 RESID 2 (G): H 8.434 8.434 8.798 -0.364 RESID 3 (H): N 117.650 117.650 115.935 1.715 RESID 3 (H): CA 55.369 55.369 55.590 -0.222 RESID 3 (H): CB 28.871 28.871 29.482 -0.611 RESID 3 (H): H 8.324 8.324 8.293 0.031 RESID 4 (H): N 119.132 119.132 118.091 1.041 RESID 4 (H): HA 4.644 4.644 4.339 0.305 RESID 4 (H): CA 55.337 55.337 56.548 -1.211 RESID 4 (H): CB 29.115 29.115 29.699 -0.584 RESID 4 (H): H 8.502 8.502 8.200 0.302 RESID 6 (H): CB 29.308 29.308 33.147 -3.839 RESID 10 (H): C 174.264 174.264 175.520 -1.256 RESID 10 (H): CA 55.507 55.507 56.138 -0.631 RESID 10 (H): CB 29.374 29.374 31.418 -2.044 RESID 11 (S): N 118.350 118.350 114.389 3.961 RESID 11 (S): HA 4.407 4.407 4.266 0.141 RESID 11 (S): C 174.835 174.835 174.894 -0.059 RESID 11 (S): CA 58.711 58.711 58.645 0.066 RESID 11 (S): CB 63.792 63.792 62.629 1.163 RESID 11 (S): H 8.453 8.453 8.710 -0.258 RESID 12 (G): N 111.081 111.081 107.091 3.990 RESID 12 (G): C 173.879 173.879 173.951 -0.072 RESID 12 (G): CA 45.406 45.406 45.683 -0.277 RESID 12 (G): H 8.459 8.459 7.961 0.498 RESID 13 (D): N 120.072 120.072 120.336 -0.264 RESID 13 (D): HA 4.652 4.652 4.467 0.185 RESID 13 (D): C 175.977 175.977 176.120 -0.143 RESID 13 (D): CA 54.177 54.177 54.872 -0.695 RESID 13 (D): CB 41.122 41.122 40.906 0.217 RESID 13 (D): H 8.159 8.159 8.453 -0.294 RESID 14 (S): N 116.998 116.998 116.619 0.379 RESID 14 (S): HA 4.747 4.747 4.577 0.170 RESID 14 (S): CA 56.503 56.503 56.224 0.279 RESID 14 (S): CB 63.472 63.472 63.785 -0.313 RESID 14 (S): H 8.224 8.224 8.163 0.061 RESID 15 (P): HA 4.427 4.427 4.376 0.051 RESID 15 (P): C 176.373 176.373 176.216 0.157 RESID 15 (P): CA 63.239 63.239 63.387 -0.148 RESID 15 (P): CB 32.142 32.142 32.182 -0.040 RESID 16 (A): N 124.265 124.265 122.525 1.740 RESID 16 (A): HA 4.343 4.343 4.463 -0.120 RESID 16 (A): C 177.516 177.516 175.922 1.594 RESID 16 (A): CA 52.409 52.409 52.664 -0.256 RESID 16 (A): CB 19.302 19.302 19.584 -0.282 RESID 16 (A): H 8.302 8.302 8.548 -0.246 RESID 17 (V): N 119.472 119.472 115.468 4.004 RESID 17 (V): HA 4.232 4.232 4.472 -0.240 RESID 17 (V): C 176.267 176.267 174.604 1.663 RESID 17 (V): CA 62.242 62.242 60.272 1.970 RESID 17 (V): CB 32.976 32.976 33.947 -0.970 RESID 17 (V): H 8.045 8.045 7.416 0.629 RESID 18 (T): N 117.998 117.998 113.712 4.286 RESID 18 (T): HA 4.454 4.454 4.678 -0.224 RESID 18 (T): C 174.187 174.187 173.439 0.748 RESID 18 (T): CA 61.550 61.550 61.631 -0.081 RESID 18 (T): CB 70.159 70.159 70.672 -0.513 RESID 18 (T): H 8.266 8.266 8.253 0.013 RESID 19 (L): N 125.153 125.153 122.288 2.865 RESID 19 (L): HA 4.261 4.261 4.538 -0.277 RESID 19 (L): C 175.616 175.616 176.184 -0.568 RESID 19 (L): CA 55.426 55.426 54.013 1.413 RESID 19 (L): CB 43.375 43.375 43.378 -0.003 RESID 19 (L): H 8.060 8.060 8.336 -0.276 RESID 20 (S): N 114.457 114.457 116.533 -2.076 RESID 20 (S): HA 4.928 4.928 4.970 -0.042 RESID 20 (S): C 174.117 174.117 173.292 0.825 RESID 20 (S): CA 56.526 56.526 57.525 -0.999 RESID 20 (S): CB 65.679 65.679 66.103 -0.424 RESID 20 (S): H 7.266 7.266 8.183 -0.917 RESID 21 (A): N 125.397 125.397 124.688 0.709 RESID 21 (A): HA 4.684 4.684 4.926 -0.242 RESID 21 (A): C 177.941 177.941 177.584 0.357 RESID 21 (A): CA 53.763 53.763 52.401 1.363 RESID 21 (A): CB 19.209 19.209 18.138 1.071 RESID 21 (A): H 8.984 8.984 8.707 0.277 RESID 22 (G): N 109.452 109.452 112.283 -2.831 RESID 22 (G): C 170.335 170.335 171.979 -1.644 RESID 22 (G): CA 45.362 45.362 45.692 -0.330 RESID 22 (G): H 8.405 8.405 8.331 0.074 RESID 23 (N): N 119.618 119.618 118.838 0.780 RESID 23 (N): HA 5.847 5.847 5.811 0.036 RESID 23 (N): C 175.150 175.150 174.615 0.535 RESID 23 (N): CA 51.790 51.790 52.592 -0.802 RESID 23 (N): CB 38.741 38.741 40.796 -2.055 RESID 23 (N): H 8.086 8.086 8.484 -0.398 RESID 24 (Y): N 120.830 120.830 119.330 1.500 RESID 24 (Y): HA 5.226 5.226 5.426 -0.200 RESID 24 (Y): C 175.585 175.585 174.474 1.111 RESID 24 (Y): CA 58.125 58.125 57.049 1.076 RESID 24 (Y): CB 43.818 43.818 43.779 0.039 RESID 24 (Y): H 9.915 9.915 9.218 0.697 RESID 25 (I): N 116.462 116.462 113.991 2.471 RESID 25 (I): HA 5.042 5.042 5.017 0.025 RESID 25 (I): C 175.136 175.136 174.356 0.780 RESID 25 (I): CA 60.603 60.603 59.683 0.920 RESID 25 (I): CB 41.194 41.194 41.736 -0.542 RESID 25 (I): H 9.211 9.211 9.183 0.028 RESID 26 (I): N 124.301 124.301 122.636 1.665 RESID 26 (I): HA 4.964 4.964 5.204 -0.240 RESID 26 (I): C 174.761 174.761 174.807 -0.046 RESID 26 (I): CA 60.592 60.592 60.310 0.281 RESID 26 (I): CB 41.053 41.053 40.489 0.564 RESID 26 (I): H 9.545 9.545 9.089 0.456 RESID 27 (Y): N 121.435 121.435 124.139 -2.704 RESID 27 (Y): HA 6.177 6.177 5.451 0.726 RESID 27 (Y): C 173.904 173.904 173.529 0.375 RESID 27 (Y): CA 54.623 54.623 55.274 -0.651 RESID 27 (Y): CB 41.781 41.781 40.962 0.818 RESID 27 (Y): H 9.380 9.380 9.255 0.125 RESID 28 (N): N 122.035 122.035 120.114 1.921 RESID 28 (N): HA 3.764 3.764 4.348 -0.584 RESID 28 (N): C 174.302 174.302 176.183 -1.881 RESID 28 (N): CA 55.126 55.126 53.531 1.595 RESID 28 (N): CB 41.406 41.406 39.402 2.004 RESID 28 (N): H 8.473 8.473 8.582 -0.109 RESID 29 (R): N 121.102 121.102 123.960 -2.858 RESID 29 (R): HA 3.844 3.844 4.138 -0.294 RESID 29 (R): C 173.572 173.572 176.805 -3.233 RESID 29 (R): CA 59.310 59.310 58.185 1.125 RESID 29 (R): CB 30.412 30.412 30.673 -0.261 RESID 29 (R): H 7.757 7.757 7.930 -0.173 RESID 30 (V): N 118.325 118.325 119.925 -1.600 RESID 30 (V): HA 3.929 3.929 4.177 -0.248 RESID 30 (V): C 176.163 176.163 175.128 1.035 RESID 30 (V): CA 62.580 62.580 61.222 1.358 RESID 30 (V): CB 30.309 30.309 33.138 -2.829 RESID 30 (V): H 8.960 8.960 8.169 0.791 RESID 31 (L): N 125.358 125.358 127.582 -2.224 RESID 31 (L): HA 4.467 4.467 4.225 0.242 RESID 31 (L): C 179.102 179.102 177.398 1.704 RESID 31 (L): CA 54.037 54.037 55.234 -1.198 RESID 31 (L): CB 45.624 45.624 42.156 3.468 RESID 31 (L): H 8.840 8.840 8.482 0.358 RESID 32 (S): N 116.871 116.871 116.768 0.103 RESID 32 (S): HA 5.351 5.351 4.838 0.513 RESID 32 (S): CA 57.278 57.278 56.883 0.395 RESID 32 (S): CB 62.111 62.111 63.509 -1.398 RESID 32 (S): H 9.279 9.279 8.382 0.897 RESID 33 (P): HA 3.854 3.854 4.270 -0.416 RESID 33 (P): C 175.113 175.113 177.841 -2.728 RESID 33 (P): CA 65.280 65.280 64.894 0.386 RESID 33 (P): CB 28.497 28.497 31.502 -3.005 RESID 34 (R): N 110.154 110.154 117.775 -7.621 RESID 34 (R): HA 4.466 4.466 4.214 0.252 RESID 34 (R): C 176.792 176.792 177.014 -0.222 RESID 34 (R): CA 54.474 54.474 56.672 -2.198 RESID 34 (R): CB 30.594 30.594 30.735 -0.141 RESID 34 (R): H 7.229 7.229 8.278 -1.049 RESID 35 (G): N 110.075 110.075 106.226 3.849 RESID 35 (G): C 173.280 173.280 173.869 -0.589 RESID 35 (G): CA 46.991 46.991 44.741 2.250 RESID 35 (G): H 8.564 8.564 7.876 0.688 RESID 36 (E): N 116.756 116.756 119.461 -2.705 RESID 36 (E): HA 4.340 4.340 4.694 -0.354 RESID 36 (E): C 176.837 176.837 174.774 2.063 RESID 36 (E): CA 54.943 54.943 53.935 1.008 RESID 36 (E): CB 30.163 30.163 33.003 -2.840 RESID 36 (E): H 7.744 7.744 7.627 0.117 RESID 37 (K): N 123.737 123.737 122.393 1.344 RESID 37 (K): HA 4.401 4.401 4.270 0.131 RESID 37 (K): C 176.061 176.061 175.589 0.472 RESID 37 (K): CA 56.873 56.873 57.512 -0.639 RESID 37 (K): CB 33.647 33.647 32.848 0.799 RESID 37 (K): H 8.646 8.646 8.697 -0.051 RESID 38 (L): N 126.529 126.529 125.687 0.842 RESID 38 (L): HA 4.226 4.226 4.935 -0.709 RESID 38 (L): C 174.352 174.352 174.543 -0.191 RESID 38 (L): CA 53.322 53.322 54.524 -1.202 RESID 38 (L): CB 41.666 41.666 45.373 -3.707 RESID 38 (L): H 10.448 10.448 8.781 1.667 RESID 39 (A): N 126.895 126.895 128.406 -1.511 RESID 39 (A): HA 5.227 5.227 5.432 -0.205 RESID 39 (A): C 178.749 178.749 175.129 3.620 RESID 39 (A): CA 50.226 50.226 49.576 0.650 RESID 39 (A): CB 21.509 21.509 23.025 -1.516 RESID 39 (A): H 8.758 8.758 9.292 -0.534 RESID 40 (L): N 126.597 126.597 121.791 4.806 RESID 40 (L): HA 4.337 4.337 4.591 -0.254 RESID 40 (L): C 178.329 178.329 176.506 1.823 RESID 40 (L): CA 56.886 56.886 55.756 1.130 RESID 40 (L): CB 43.309 43.309 42.866 0.443 RESID 40 (L): H 9.642 9.642 8.800 0.842 RESID 41 (T): N 126.452 126.452 124.713 1.739 RESID 41 (T): HA 4.914 4.914 5.240 -0.326 RESID 41 (T): C 172.464 172.464 173.341 -0.877 RESID 41 (T): CA 63.267 63.267 61.556 1.711 RESID 41 (T): CB 71.866 71.866 71.385 0.481 RESID 41 (T): H 9.790 9.790 9.177 0.613 RESID 42 (Y): N 130.518 130.518 127.954 2.564 RESID 42 (Y): HA 5.083 5.083 4.541 0.542 RESID 42 (Y): CA 53.910 53.910 57.728 -3.818 RESID 42 (Y): CB 39.107 39.107 39.426 -0.319 RESID 42 (Y): H 9.413 9.413 8.859 0.554 RESID 43 (P): HA 4.461 4.461 4.369 0.092 RESID 43 (P): CA 63.438 63.438 62.973 0.465 RESID 43 (P): CB 32.675 32.675 32.968 -0.293 RESID 44 (G): C 171.689 171.689 173.395 -1.706 RESID 44 (G): CA 45.669 45.669 44.760 0.909 RESID 45 (R): N 113.951 113.951 117.067 -3.116 RESID 45 (R): HA 4.557 4.557 4.649 -0.092 RESID 45 (R): C 175.167 175.167 174.216 0.951 RESID 45 (R): CA 54.144 54.144 54.600 -0.456 RESID 45 (R): CB 33.350 33.350 31.464 1.886 RESID 45 (R): H 6.426 6.426 7.131 -0.705 RESID 46 (Q): N 119.093 119.093 118.697 0.396 RESID 46 (Q): HA 4.423 4.423 4.376 0.047 RESID 46 (Q): C 177.310 177.310 177.119 0.191 RESID 46 (Q): CA 56.636 56.636 55.766 0.870 RESID 46 (Q): CB 30.478 30.478 29.421 1.057 RESID 46 (Q): H 8.684 8.684 8.350 0.334 RESID 47 (R): N 113.762 113.762 117.209 -3.447 RESID 47 (R): HA 3.511 3.511 3.979 -0.468 RESID 47 (R): C 174.095 174.095 175.332 -1.237 RESID 47 (R): CA 58.815 58.815 57.357 1.458 RESID 47 (R): CB 27.785 27.785 27.810 -0.025 RESID 47 (R): H 9.748 9.748 8.825 0.923 RESID 48 (T): N 114.684 114.684 109.837 4.847 RESID 48 (T): HA 4.906 4.906 4.838 0.069 RESID 48 (T): CA 60.152 60.152 58.630 1.522 RESID 48 (T): CB 72.019 72.019 70.374 1.645 RESID 48 (T): H 8.141 8.141 7.696 0.445 RESID 49 (P): HA 4.342 4.342 4.719 -0.377 RESID 49 (P): C 175.445 175.445 176.452 -1.007 RESID 49 (P): CA 64.097 64.097 62.311 1.786 RESID 49 (P): CB 32.827 32.827 32.363 0.464 RESID 50 (V): N 123.235 123.235 122.958 0.277 RESID 50 (V): HA 3.916 3.916 3.990 -0.074 RESID 50 (V): C 174.498 174.498 176.464 -1.966 RESID 50 (V): CA 64.022 64.022 63.592 0.430 RESID 50 (V): CB 32.277 32.277 31.734 0.543 RESID 50 (V): H 8.185 8.185 8.467 -0.282 RESID 51 (T): N 113.767 113.767 119.765 -5.998 RESID 51 (T): HA 5.340 5.340 5.062 0.278 RESID 51 (T): C 174.791 174.791 173.518 1.273 RESID 51 (T): CA 59.203 59.203 59.556 -0.353 RESID 51 (T): CB 72.699 72.699 71.372 1.327 RESID 51 (T): H 7.049 7.049 8.408 -1.359 RESID 52 (V): N 107.297 107.297 119.207 -11.910 RESID 52 (V): HA 5.502 5.502 5.128 0.374 RESID 52 (V): C 175.630 175.630 174.392 1.238 RESID 52 (V): CA 58.533 58.533 61.502 -2.969 RESID 52 (V): CB 34.843 34.843 36.106 -1.263 RESID 52 (V): H 8.051 8.051 8.629 -0.578 RESID 53 (S): N 114.419 114.419 119.734 -5.315 RESID 53 (S): CB 64.703 64.703 64.632 0.071 RESID 53 (S): H 8.648 8.648 9.169 -0.521 RESID 54 (P): HA 4.757 4.757 4.606 0.151 RESID 54 (P): C 177.708 177.708 176.357 1.351 RESID 54 (P): CA 63.398 63.398 63.457 -0.059 RESID 54 (P): CB 31.916 31.916 31.720 0.196 RESID 55 (L): N 128.615 128.615 125.723 2.892 RESID 55 (L): HA 4.486 4.486 4.225 0.261 RESID 55 (L): C 178.618 178.618 176.537 2.081 RESID 55 (L): CA 56.290 56.290 56.048 0.242 RESID 55 (L): CB 43.540 43.540 42.208 1.332 RESID 55 (L): H 8.680 8.680 8.201 0.479 RESID 56 (D): N 126.056 126.056 126.742 -0.686 RESID 56 (D): HA 4.725 4.725 4.790 -0.065 RESID 56 (D): C 177.449 177.449 176.768 0.681 RESID 56 (D): CA 53.278 53.278 53.888 -0.610 RESID 56 (D): CB 41.006 41.006 43.499 -2.493 RESID 56 (D): H 9.686 9.686 9.498 0.188 RESID 57 (G): N 109.161 109.161 108.752 0.409 RESID 57 (G): C 174.411 174.411 174.836 -0.425 RESID 57 (G): CA 46.036 46.036 45.168 0.868 RESID 57 (G): H 8.138 8.138 8.550 -0.412 RESID 58 (S): N 116.057 116.057 116.004 0.053 RESID 58 (S): HA 4.311 4.311 4.441 -0.130 RESID 58 (S): C 177.216 177.216 176.059 1.157 RESID 58 (S): CA 58.466 58.466 57.829 0.637 RESID 58 (S): CB 64.620 64.620 64.083 0.537 RESID 58 (S): H 8.162 8.162 7.849 0.313 RESID 59 (S): N 119.805 119.805 117.831 1.974 RESID 59 (S): HA 4.041 4.041 4.089 -0.048 RESID 59 (S): C 176.656 176.656 175.636 1.020 RESID 59 (S): CA 61.602 61.602 60.689 0.913 RESID 59 (S): CB 62.661 62.661 62.970 -0.309 RESID 59 (S): H 9.019 9.019 8.870 0.149 RESID 60 (E): N 118.614 118.614 119.126 -0.512 RESID 60 (E): HA 4.241 4.241 4.107 0.134 RESID 60 (E): C 177.218 177.218 177.551 -0.333 RESID 60 (E): CA 59.511 59.511 57.498 2.014 RESID 60 (E): CB 27.719 27.719 29.395 -1.676 RESID 60 (E): H 8.519 8.519 8.560 -0.041 RESID 61 (Q): N 118.739 118.739 117.544 1.195 RESID 61 (Q): HA 5.161 5.161 5.051 0.110 RESID 61 (Q): C 173.161 173.161 175.740 -2.579 RESID 61 (Q): CA 54.258 54.258 55.393 -1.135 RESID 61 (Q): CB 27.939 27.939 31.090 -3.151 RESID 61 (Q): H 7.666 7.666 7.973 -0.307 RESID 62 (A): N 122.479 122.479 122.649 -0.170 RESID 62 (A): HA 5.068 5.068 4.773 0.295 RESID 62 (A): C 176.567 176.567 175.426 1.141 RESID 62 (A): CA 51.141 51.141 51.281 -0.140 RESID 62 (A): CB 20.693 20.693 20.907 -0.214 RESID 62 (A): H 7.228 7.228 7.463 -0.235 RESID 63 (W): N 124.886 124.886 119.320 5.566 RESID 63 (W): HA 4.960 4.960 5.506 -0.546 RESID 63 (W): C 174.271 174.271 175.375 -1.104 RESID 63 (W): CA 55.876 55.876 56.157 -0.281 RESID 63 (W): CB 32.019 32.019 33.784 -1.765 RESID 63 (W): H 9.568 9.568 9.265 0.303 RESID 64 (I): N 122.573 122.573 115.020 7.553 RESID 64 (I): HA 4.716 4.716 5.391 -0.675 RESID 64 (I): C 177.143 177.143 174.140 3.003 RESID 64 (I): CA 61.031 61.031 59.535 1.496 RESID 64 (I): CB 40.329 40.329 41.916 -1.587 RESID 64 (I): H 10.260 10.260 9.263 0.997 RESID 65 (L): N 132.354 132.354 122.890 9.464 RESID 65 (L): HA 5.500 5.500 5.219 0.281 RESID 65 (L): C 177.014 177.014 176.062 0.952 RESID 65 (L): CA 54.239 54.239 53.382 0.857 RESID 65 (L): CB 42.436 42.436 43.978 -1.542 RESID 65 (L): H 9.424 9.424 9.023 0.401 RESID 66 (R): N 120.491 120.491 123.203 -2.712 RESID 66 (R): HA 4.870 4.870 4.851 0.019 RESID 66 (R): C 175.205 175.205 175.058 0.147 RESID 66 (R): CA 54.930 54.930 53.922 1.008 RESID 66 (R): CB 32.930 32.930 33.622 -0.692 RESID 66 (R): H 8.395 8.395 8.978 -0.583 RESID 67 (S): N 119.783 119.783 117.142 2.641 RESID 67 (S): HA 3.068 3.068 3.681 -0.613 RESID 67 (S): C 174.554 174.554 173.350 1.204 RESID 67 (S): CA 58.564 58.564 59.387 -0.823 RESID 67 (S): CB 62.516 62.516 63.644 -1.128 RESID 67 (S): H 8.571 8.571 8.758 -0.187 RESID 68 (Y): N 130.761 130.761 126.611 4.150 RESID 68 (Y): HA 4.442 4.442 4.545 -0.103 RESID 68 (Y): C 174.497 174.497 174.608 -0.111 RESID 68 (Y): CA 59.703 59.703 59.022 0.681 RESID 68 (Y): CB 39.136 39.136 41.262 -2.126 RESID 68 (Y): H 8.524 8.524 8.095 0.429 RESID 69 (D): N 116.748 116.748 119.988 -3.240 RESID 69 (D): HA 4.585 4.585 4.802 -0.217 RESID 69 (D): C 176.343 176.343 176.182 0.161 RESID 69 (D): CA 52.870 52.870 53.395 -0.525 RESID 69 (D): CB 41.874 41.874 41.742 0.132 RESID 69 (D): H 6.988 6.988 7.933 -0.945 RESID 70 (S): N 123.125 123.125 121.509 1.616 RESID 70 (S): HA 4.256 4.256 4.069 0.187 RESID 70 (S): C 177.052 177.052 175.803 1.249 RESID 70 (S): CA 60.839 60.839 60.645 0.194 RESID 70 (S): CB 62.553 62.553 63.026 -0.473 RESID 70 (S): H 8.754 8.754 8.555 0.199 RESID 71 (N): N 119.889 119.889 121.099 -1.210 RESID 71 (N): HA 4.536 4.536 4.611 -0.075 RESID 71 (N): C 176.267 176.267 176.169 0.098 RESID 71 (N): CA 55.799 55.799 55.314 0.485 RESID 71 (N): CB 38.577 38.577 38.502 0.075 RESID 71 (N): H 8.314 8.314 8.223 0.091 RESID 72 (S): N 112.068 112.068 112.999 -0.931 RESID 72 (S): HA 4.540 4.540 4.651 -0.111 RESID 72 (S): C 173.732 173.732 173.314 0.418 RESID 72 (S): CA 57.751 57.751 57.889 -0.138 RESID 72 (S): CB 63.985 63.985 64.242 -0.257 RESID 72 (S): H 7.520 7.520 7.631 -0.111 RESID 73 (N): N 117.412 117.412 119.192 -1.780 RESID 73 (N): HA 4.476 4.476 4.477 -0.001 RESID 73 (N): C 173.430 173.430 174.099 -0.669 RESID 73 (N): CA 54.537 54.537 54.544 -0.007 RESID 73 (N): CB 37.089 37.089 38.025 -0.936 RESID 73 (N): H 7.881 7.881 7.711 0.170 RESID 74 (T): N 103.610 103.610 108.552 -4.942 RESID 74 (T): HA 5.507 5.507 5.317 0.190 RESID 74 (T): C 177.237 177.237 174.102 3.135 RESID 74 (T): CA 59.633 59.633 61.205 -1.572 RESID 74 (T): CB 72.103 72.103 70.091 2.012 RESID 74 (T): H 7.727 7.727 7.720 0.007 RESID 75 (W): N 124.666 124.666 122.452 2.214 RESID 75 (W): HA 5.170 5.170 5.325 -0.155 RESID 75 (W): C 176.062 176.062 175.333 0.729 RESID 75 (W): CA 57.663 57.663 56.732 0.931 RESID 75 (W): CB 33.213 33.213 33.772 -0.558 RESID 75 (W): H 9.409 9.409 9.306 0.103 RESID 76 (T): N 110.767 110.767 110.691 0.076 RESID 76 (T): HA 5.092 5.092 4.998 0.094 RESID 76 (T): C 174.551 174.551 173.261 1.290 RESID 76 (T): CA 60.584 60.584 60.454 0.130 RESID 76 (T): CB 71.472 71.472 71.791 -0.319 RESID 76 (T): H 9.430 9.430 9.455 -0.025 RESID 77 (I): N 121.419 121.419 122.729 -1.310 RESID 77 (I): HA 5.065 5.065 5.297 -0.232 RESID 77 (I): C 176.155 176.155 174.735 1.420 RESID 77 (I): CA 61.926 61.926 60.310 1.616 RESID 77 (I): CB 40.811 40.811 41.820 -1.009 RESID 77 (I): H 9.196 9.196 8.995 0.201 RESID 78 (S): N 121.963 121.963 120.836 1.127 RESID 78 (S): HA 5.584 5.584 5.256 0.328 RESID 78 (S): CA 55.733 55.733 55.724 0.009 RESID 78 (S): CB 65.891 65.891 65.859 0.032 RESID 78 (S): H 9.133 9.133 8.435 0.698 RESID 79 (P): HA 3.814 3.814 4.216 -0.402 RESID 79 (P): C 178.105 178.105 177.872 0.233 RESID 79 (P): CA 62.746 62.746 61.983 0.763 RESID 79 (P): CB 30.216 30.216 31.565 -1.349 RESID 80 (V): N 121.939 121.939 119.491 2.448 RESID 80 (V): HA 3.559 3.559 3.758 -0.199 RESID 80 (V): C 177.678 177.678 176.772 0.906 RESID 80 (V): CA 66.091 66.091 64.817 1.274 RESID 80 (V): CB 31.550 31.550 31.071 0.479 RESID 80 (V): H 7.345 7.345 8.123 -0.778 RESID 81 (G): N 104.563 104.563 107.111 -2.548 RESID 81 (G): C 174.942 174.942 174.859 0.083 RESID 81 (G): CA 45.103 45.103 45.185 -0.082 RESID 81 (G): H 8.945 8.945 7.805 1.140 RESID 82 (S): N 111.874 111.874 116.225 -4.351 RESID 82 (S): HA 4.619 4.619 4.846 -0.227 RESID 82 (S): CA 55.607 55.607 55.760 -0.153 RESID 82 (S): CB 62.293 62.293 63.725 -1.432 RESID 82 (S): H 6.959 6.959 7.228 -0.269 RESID 83 (P): HA 4.329 4.329 4.553 -0.224 RESID 83 (P): C 176.569 176.569 176.873 -0.304 RESID 83 (P): CA 65.265 65.265 64.124 1.141 RESID 83 (P): CB 32.753 32.753 31.771 0.982 RESID 84 (N): N 116.421 116.421 116.004 0.417 RESID 84 (N): HA 4.982 4.982 4.535 0.447 RESID 84 (N): C 175.953 175.953 175.377 0.576 RESID 84 (N): CA 52.887 52.887 54.279 -1.392 RESID 84 (N): CB 38.821 38.821 38.101 0.720 RESID 84 (N): H 8.489 8.489 8.539 -0.050 RESID 85 (S): N 114.678 114.678 113.407 1.271 RESID 85 (S): HA 4.613 4.613 4.860 -0.247 RESID 85 (S): C 172.917 172.917 172.068 0.849 RESID 85 (S): CA 59.267 59.267 58.048 1.219 RESID 85 (S): CB 64.480 64.480 66.831 -2.350 RESID 85 (S): H 7.982 7.982 7.590 0.392 RESID 86 (Q): N 118.988 118.988 117.458 1.530 RESID 86 (Q): HA 5.451 5.451 5.235 0.216 RESID 86 (Q): C 179.177 179.177 174.735 4.442 RESID 86 (Q): CA 54.365 54.365 54.077 0.288 RESID 86 (Q): CB 34.650 34.650 33.062 1.588 RESID 86 (Q): H 9.414 9.414 9.253 0.161 RESID 87 (I): N 119.732 119.732 121.532 -1.800 RESID 87 (I): HA 4.634 4.634 4.667 -0.033 RESID 87 (I): C 176.507 176.507 177.149 -0.642 RESID 87 (I): CA 63.494 63.494 62.672 0.822 RESID 87 (I): CB 38.268 38.268 37.706 0.562 RESID 87 (I): H 8.863 8.863 8.949 -0.086 RESID 88 (G): N 118.300 118.300 114.726 3.574 RESID 88 (G): C 170.546 170.546 172.053 -1.507 RESID 88 (G): CA 43.391 43.391 44.666 -1.275 RESID 88 (G): H 9.739 9.739 9.081 0.658 RESID 89 (W): N 126.107 126.107 120.964 5.143 RESID 89 (W): HA 4.512 4.512 5.330 -0.818 RESID 89 (W): C 176.074 176.074 175.654 0.420 RESID 89 (W): CA 56.162 56.162 55.169 0.993 RESID 89 (W): CB 30.349 30.349 32.722 -2.373 RESID 89 (W): H 9.872 9.872 8.169 1.703 RESID 90 (G): N 115.792 115.792 108.052 7.740 RESID 90 (G): C 174.246 174.246 173.269 0.977 RESID 90 (G): CA 45.360 45.360 45.122 0.238 RESID 90 (G): H 8.953 8.953 8.427 0.526 RESID 91 (A): N 123.941 123.941 120.548 3.393 RESID 91 (A): HA 4.231 4.231 3.136 1.095 RESID 91 (A): C 178.553 178.553 177.416 1.137 RESID 91 (A): CA 53.493 53.493 52.865 0.628 RESID 91 (A): CB 18.327 18.327 17.680 0.647 RESID 91 (A): H 8.361 8.361 7.073 1.288 RESID 92 (G): N 109.115 109.115 105.769 3.346 RESID 92 (G): C 174.443 174.443 174.265 0.178 RESID 92 (G): CA 45.222 45.222 44.149 1.073 RESID 92 (G): H 8.814 8.814 8.259 0.555 RESID 93 (N): N 114.247 114.247 115.405 -1.158 RESID 93 (N): HA 4.417 4.417 4.926 -0.509 RESID 93 (N): C 172.621 172.621 173.389 -0.768 RESID 93 (N): CA 55.183 55.183 54.171 1.012 RESID 93 (N): CB 36.270 36.270 37.965 -1.695 RESID 93 (N): H 8.623 8.623 8.791 -0.168 RESID 94 (V): N 112.572 112.572 112.578 -0.006 RESID 94 (V): HA 5.100 5.100 4.551 0.549 RESID 94 (V): CA 56.702 56.702 58.078 -1.376 RESID 94 (V): CB 34.101 34.101 34.214 -0.113 RESID 94 (V): H 6.953 6.953 7.660 -0.707 RESID 95 (P): HA 4.885 4.885 4.852 0.033 RESID 95 (P): C 176.117 176.117 176.374 -0.257 RESID 95 (P): CA 61.249 61.249 62.099 -0.850 RESID 95 (P): CB 30.763 30.763 32.021 -1.258 RESID 96 (V): N 113.170 113.170 113.978 -0.808 RESID 96 (V): HA 4.724 4.724 5.141 -0.416 RESID 96 (V): C 173.693 173.693 174.518 -0.825 RESID 96 (V): CA 58.947 58.947 58.732 0.215 RESID 96 (V): CB 37.392 37.392 35.952 1.440 RESID 96 (V): H 8.228 8.228 8.882 -0.654 RESID 97 (V): N 122.149 122.149 118.483 3.666 RESID 97 (V): HA 4.662 4.662 4.971 -0.309 RESID 97 (V): C 174.817 174.817 174.799 0.018 RESID 97 (V): CA 63.524 63.524 61.541 1.982 RESID 97 (V): CB 31.364 31.364 33.552 -2.188 RESID 97 (V): H 8.900 8.900 7.800 1.100 RESID 98 (L): N 129.879 129.879 125.702 4.177 RESID 98 (L): HA 5.052 5.052 5.044 0.008 RESID 98 (L): CA 52.739 52.739 51.823 0.916 RESID 98 (L): CB 46.171 46.171 45.659 0.512 RESID 98 (L): H 9.327 9.327 9.323 0.004 RESID 99 (P): HA 4.774 4.774 4.559 0.215 RESID 99 (P): CA 61.511 61.511 62.033 -0.522 RESID 99 (P): CB 30.469 30.469 31.031 -0.562 RESID 100 (P): HA 3.943 3.943 4.676 -0.733 RESID 100 (P): C 177.238 177.238 175.696 1.542 RESID 100 (P): CA 63.927 63.927 63.280 0.647 RESID 100 (P): CB 32.376 32.376 32.319 0.057 RESID 101 (N): N 118.409 118.409 121.283 -2.874 RESID 101 (N): HA 4.476 4.476 4.674 -0.198 RESID 101 (N): C 170.708 170.708 174.230 -3.522 RESID 101 (N): CA 53.024 53.024 53.446 -0.422 RESID 101 (N): CB 37.551 37.551 39.366 -1.815 RESID 101 (N): H 6.971 6.971 8.660 -1.689 RESID 102 (N): N 112.776 112.776 116.956 -4.180 RESID 102 (N): HA 3.787 3.787 4.706 -0.919 RESID 102 (N): C 173.806 173.806 173.722 0.084 RESID 102 (N): CA 54.087 54.087 52.767 1.320 RESID 102 (N): CB 37.185 37.185 39.782 -2.597 RESID 102 (N): H 7.970 7.970 7.908 0.062 RESID 103 (Y): N 119.975 119.975 120.235 -0.260 RESID 103 (Y): HA 4.543 4.543 4.239 0.304 RESID 103 (Y): C 175.661 175.661 175.137 0.524 RESID 103 (Y): CA 57.839 57.839 58.282 -0.443 RESID 103 (Y): CB 38.096 38.096 38.391 -0.295 RESID 103 (Y): H 7.765 7.765 7.438 0.327 RESID 104 (V): N 115.353 115.353 116.382 -1.029 RESID 104 (V): HA 5.177 5.177 4.777 0.400 RESID 104 (V): C 172.244 172.244 173.666 -1.422 RESID 104 (V): CA 57.607 57.607 59.246 -1.639 RESID 104 (V): CB 35.973 35.973 35.063 0.910 RESID 104 (V): H 7.325 7.325 7.614 -0.289 RESID 105 (W): N 118.723 118.723 119.687 -0.964 RESID 105 (W): HA 4.827 4.827 5.078 -0.251 RESID 105 (W): C 175.772 175.772 175.557 0.215 RESID 105 (W): CA 54.765 54.765 55.866 -1.101 RESID 105 (W): CB 32.498 32.498 33.454 -0.956 RESID 105 (W): H 8.835 8.835 8.971 -0.136 RESID 106 (T): N 121.468 121.468 119.133 2.335 RESID 106 (T): HA 4.883 4.883 5.114 -0.231 RESID 106 (T): C 174.459 174.459 174.283 0.176 RESID 106 (T): CA 62.125 62.125 62.712 -0.588 RESID 106 (T): CB 69.467 69.467 69.772 -0.305 RESID 106 (T): H 9.571 9.571 9.225 0.346 RESID 107 (L): N 127.098 127.098 128.972 -1.874 RESID 107 (L): HA 4.822 4.822 4.916 -0.094 RESID 107 (L): C 175.229 175.229 176.439 -1.210 RESID 107 (L): CA 53.582 53.582 52.653 0.929 RESID 107 (L): CB 41.399 41.399 39.425 1.974 RESID 107 (L): H 7.619 7.619 8.114 -0.495 RESID 108 (T): N 119.647 119.647 118.925 0.722 RESID 108 (T): HA 4.386 4.386 4.271 0.115 RESID 108 (T): C 173.286 173.286 173.905 -0.619 RESID 108 (T): CA 62.217 62.217 62.857 -0.640 RESID 108 (T): CB 70.076 70.076 69.292 0.784 RESID 108 (T): H 8.068 8.068 7.844 0.224 RESID 109 (L): N 130.409 130.409 128.064 2.345 RESID 109 (L): HA 3.510 3.510 4.082 -0.573 RESID 109 (L): C 175.179 175.179 176.808 -1.629 RESID 109 (L): CA 55.277 55.277 55.486 -0.209 RESID 109 (L): CB 40.598 40.598 42.637 -2.039 RESID 109 (L): H 8.900 8.900 8.656 0.244 RESID 110 (T): N 120.205 120.205 118.264 1.941 RESID 110 (T): HA 4.894 4.894 4.695 0.199 RESID 110 (T): C 176.376 176.376 175.506 0.870 RESID 110 (T): CA 60.103 60.103 60.426 -0.323 RESID 110 (T): CB 72.953 72.953 71.510 1.443 RESID 110 (T): H 7.665 7.665 8.246 -0.581 RESID 111 (S): N 117.022 117.022 117.026 -0.004 RESID 111 (S): HA 4.190 4.190 4.316 -0.126 RESID 111 (S): C 174.720 174.720 174.591 0.129 RESID 111 (S): CA 60.745 60.745 60.074 0.671 RESID 111 (S): CB 62.659 62.659 63.235 -0.576 RESID 111 (S): H 9.133 9.133 8.583 0.550 RESID 112 (G): N 107.314 107.314 107.326 -0.012 RESID 112 (G): C 172.942 172.942 172.703 0.239 RESID 112 (G): CA 44.142 44.142 44.804 -0.662 RESID 112 (G): H 8.239 8.239 7.714 0.525 RESID 113 (G): N 105.588 105.588 107.503 -1.915 RESID 113 (G): C 175.795 175.795 171.423 4.372 RESID 113 (G): CA 42.724 42.724 45.894 -3.170 RESID 113 (G): H 7.433 7.433 7.536 -0.103 RESID 114 (Y): N 121.585 121.585 117.604 3.981 RESID 114 (Y): HA 4.842 4.842 5.288 -0.446 RESID 114 (Y): C 175.587 175.587 174.640 0.947 RESID 114 (Y): CA 61.238 61.238 56.494 4.744 RESID 114 (Y): CB 38.793 38.793 42.755 -3.962 RESID 114 (Y): H 9.691 9.691 8.631 1.060 RESID 115 (N): N 123.303 123.303 116.679 6.624 RESID 115 (N): HA 5.075 5.075 5.297 -0.222 RESID 115 (N): C 174.239 174.239 173.149 1.090 RESID 115 (N): CA 51.065 51.065 52.540 -1.475 RESID 115 (N): CB 40.542 40.542 43.229 -2.687 RESID 115 (N): H 9.363 9.363 8.811 0.552 RESID 116 (I): N 130.562 130.562 120.213 10.349 RESID 116 (I): HA 4.236 4.236 4.419 -0.183 RESID 116 (I): C 173.936 173.936 173.800 0.136 RESID 116 (I): CA 62.066 62.066 60.043 2.023 RESID 116 (I): CB 37.326 37.326 38.887 -1.561 RESID 116 (I): H 9.468 9.468 8.506 0.962 RESID 117 (Q): N 121.811 121.811 124.488 -2.677 RESID 117 (Q): HA 5.870 5.870 4.753 1.117 RESID 117 (Q): C 177.747 177.747 174.597 3.150 RESID 117 (Q): CA 53.156 53.156 53.501 -0.345 RESID 117 (Q): CB 37.420 37.420 33.513 3.907 RESID 117 (Q): H 8.836 8.836 8.606 0.230 RESID 118 (D): N 116.489 116.489 120.954 -4.465 RESID 118 (D): HA 4.827 4.827 4.314 0.513 RESID 118 (D): C 178.434 178.434 177.553 0.881 RESID 118 (D): CA 54.701 54.701 53.744 0.957 RESID 118 (D): CB 39.993 39.993 40.978 -0.985 RESID 118 (D): H 9.492 9.492 8.569 0.923 RESID 119 (G): N 113.761 113.761 104.232 9.529 RESID 119 (G): C 174.130 174.130 174.422 -0.292 RESID 119 (G): CA 46.711 46.711 46.058 0.653 RESID 119 (G): H 10.193 10.193 8.604 1.589 RESID 120 (K): N 114.165 114.165 117.821 -3.656 RESID 120 (K): HA 4.346 4.346 4.391 -0.045 RESID 120 (K): C 175.032 175.032 176.705 -1.673 RESID 120 (K): CA 55.737 55.737 55.402 0.335 RESID 120 (K): CB 32.698 32.698 33.645 -0.947 RESID 120 (K): H 6.552 6.552 7.901 -1.349 RESID 121 (R): N 116.377 116.377 116.528 -0.151 RESID 121 (R): HA 3.562 3.562 4.003 -0.441 RESID 121 (R): C 175.048 175.048 177.012 -1.964 RESID 121 (R): CA 58.164 58.164 57.602 0.562 RESID 121 (R): CB 26.672 26.672 27.074 -0.402 RESID 121 (R): H 7.608 7.608 8.726 -1.118 RESID 122 (T): N 113.874 113.874 110.600 3.274 RESID 122 (T): HA 4.518 4.518 4.225 0.293 RESID 122 (T): C 175.283 175.283 174.668 0.615 RESID 122 (T): CA 62.744 62.744 63.722 -0.978 RESID 122 (T): CB 71.739 71.739 69.421 2.317 RESID 122 (T): H 11.293 11.293 8.334 2.959 RESID 123 (V): N 118.928 118.928 113.961 4.967 RESID 123 (V): HA 4.786 4.786 4.769 0.017 RESID 123 (V): C 174.592 174.592 173.426 1.166 RESID 123 (V): CA 60.369 60.369 59.281 1.089 RESID 123 (V): CB 37.229 37.229 34.601 2.628 RESID 123 (V): H 8.265 8.265 7.261 1.004 RESID 124 (S): N 112.714 112.714 113.990 -1.276 RESID 124 (S): HA 5.812 5.812 5.053 0.759 RESID 124 (S): C 175.334 175.334 173.396 1.938 RESID 124 (S): CA 57.979 57.979 56.951 1.028 RESID 124 (S): CB 67.321 67.321 65.550 1.771 RESID 124 (S): H 9.127 9.127 8.798 0.329 RESID 125 (W): N 125.209 125.209 124.089 1.120 RESID 125 (W): HA 5.627 5.627 5.216 0.411 RESID 125 (W): C 178.008 178.008 177.139 0.869 RESID 125 (W): CA 55.392 55.392 56.438 -1.046 RESID 125 (W): CB 29.926 29.926 29.029 0.897 RESID 125 (W): H 8.887 8.887 8.829 0.058 RESID 126 (S): N 119.520 119.520 116.812 2.708 RESID 126 (S): HA 5.432 5.432 5.423 0.009 RESID 126 (S): C 171.577 171.577 172.991 -1.414 RESID 126 (S): CA 58.607 58.607 57.393 1.214 RESID 126 (S): CB 66.261 66.261 66.871 -0.610 RESID 126 (S): H 9.869 9.869 9.302 0.567 RESID 127 (L): N 113.677 113.677 119.127 -5.450 RESID 127 (L): HA 5.130 5.130 4.681 0.449 RESID 127 (L): C 176.487 176.487 176.096 0.391 RESID 127 (L): CA 52.512 52.512 52.620 -0.108 RESID 127 (L): CB 43.580 43.580 44.070 -0.490 RESID 127 (L): H 6.534 6.534 8.619 -2.085 RESID 128 (N): N 121.694 121.694 116.815 4.879 RESID 128 (N): HA 4.660 4.660 4.806 -0.146 RESID 128 (N): C 175.425 175.425 175.105 0.320 RESID 128 (N): CA 55.952 55.952 53.976 1.976 RESID 128 (N): CB 39.232 39.232 41.472 -2.240 RESID 128 (N): H 8.680 8.680 9.279 -0.599 RESID 129 (N): N 118.808 118.808 116.955 1.853 RESID 129 (N): HA 4.986 4.986 4.880 0.106 RESID 129 (N): C 175.767 175.767 174.725 1.042 RESID 129 (N): CA 54.061 54.061 53.164 0.897 RESID 129 (N): CB 41.171 41.171 40.775 0.396 RESID 129 (N): H 10.684 10.684 8.800 1.884 RESID 130 (A): N 127.747 127.747 122.926 4.821 RESID 130 (A): HA 3.556 3.556 4.028 -0.472 RESID 130 (A): C 172.520 172.520 175.398 -2.878 RESID 130 (A): CA 52.587 52.587 53.389 -0.802 RESID 130 (A): CB 16.178 16.178 17.313 -1.135 RESID 130 (A): H 10.346 10.346 8.573 1.773 RESID 131 (T): N 105.530 105.530 106.441 -0.911 RESID 131 (T): HA 4.446 4.446 4.518 -0.072 RESID 131 (T): C 173.606 173.606 173.357 0.249 RESID 131 (T): CA 58.311 58.311 59.279 -0.968 RESID 131 (T): CB 71.614 71.614 71.206 0.408 RESID 131 (T): H 7.048 7.048 7.611 -0.563 RESID 132 (A): N 121.772 121.772 124.688 -2.916 RESID 132 (A): HA 3.730 3.730 3.936 -0.206 RESID 132 (A): C 178.759 178.759 178.437 0.322 RESID 132 (A): CA 54.238 54.238 53.053 1.185 RESID 132 (A): CB 18.371 18.371 18.536 -0.165 RESID 132 (A): H 8.932 8.932 8.443 0.489 RESID 133 (G): N 113.923 113.923 111.598 2.325 RESID 133 (G): C 173.425 173.425 174.843 -1.418 RESID 133 (G): CA 45.223 45.223 44.779 0.444 RESID 133 (G): H 8.961 8.961 8.364 0.597 RESID 134 (E): N 123.206 123.206 120.851 2.355 RESID 134 (E): HA 3.954 3.954 4.257 -0.303 RESID 134 (E): C 176.144 176.144 175.277 0.867 RESID 134 (E): CA 57.261 57.261 57.158 0.103 RESID 134 (E): CB 31.079 31.079 30.559 0.520 RESID 134 (E): H 7.582 7.582 7.825 -0.243 RESID 135 (E): N 121.970 121.970 119.104 2.866 RESID 135 (E): HA 4.319 4.319 4.792 -0.473 RESID 135 (E): C 175.674 175.674 176.083 -0.409 RESID 135 (E): CA 55.936 55.936 54.828 1.109 RESID 135 (E): CB 28.741 28.741 32.702 -3.961 RESID 135 (E): H 8.257 8.257 8.378 -0.121 RESID 136 (V): N 123.620 123.620 122.954 0.666 RESID 136 (V): HA 3.692 3.692 4.054 -0.362 RESID 136 (V): C 173.701 173.701 175.587 -1.886 RESID 136 (V): CA 63.687 63.687 62.865 0.822 RESID 136 (V): CB 31.940 31.940 31.713 0.227 RESID 136 (V): H 7.217 7.217 8.134 -0.917 RESID 137 (S): N 118.884 118.884 118.587 0.297 RESID 137 (S): HA 4.893 4.893 5.002 -0.109 RESID 137 (S): C 173.718 173.718 172.820 0.898 RESID 137 (S): CA 57.808 57.808 56.142 1.666 RESID 137 (S): CB 64.943 64.943 65.882 -0.939 RESID 137 (S): H 8.474 8.474 8.700 -0.226 RESID 138 (I): N 124.104 124.104 121.451 2.653 RESID 138 (I): HA 4.133 4.133 5.148 -1.015 RESID 138 (I): C 176.077 176.077 175.472 0.605 RESID 138 (I): CA 61.039 61.039 59.858 1.181 RESID 138 (I): CB 38.718 38.718 41.402 -2.684 RESID 138 (I): H 7.932 7.932 8.326 -0.394 RESID 139 (G): N 115.613 115.613 112.873 2.740 RESID 139 (G): C 171.871 171.871 172.207 -0.336 RESID 139 (G): CA 47.216 47.216 45.497 1.719 RESID 139 (G): H 8.505 8.505 8.460 0.045 RESID 140 (A): N 128.898 128.898 123.528 5.370 RESID 140 (A): HA 4.372 4.372 4.295 0.077 RESID 140 (A): C 177.939 177.939 177.455 0.484 RESID 140 (A): CA 52.665 52.665 52.138 0.527 RESID 140 (A): CB 19.190 19.190 19.343 -0.152 RESID 140 (A): H 8.520 8.520 8.301 0.219 RESID 141 (D): N 120.771 120.771 120.023 0.748 RESID 141 (D): HA 4.580 4.580 4.515 0.065 RESID 141 (D): C 175.295 175.295 175.774 -0.479 RESID 141 (D): CA 53.658 53.658 53.895 -0.237 RESID 141 (D): CB 40.514 40.514 41.838 -1.324 RESID 141 (D): H 8.516 8.516 8.346 0.170 RESID 142 (A): N 125.510 125.510 121.710 3.800 RESID 142 (A): HA 4.488 4.488 4.603 -0.115 RESID 142 (A): C 177.697 177.697 177.674 0.023 RESID 142 (A): CA 51.905 51.905 51.245 0.660 RESID 142 (A): CB 21.518 21.518 22.015 -0.497 RESID 142 (A): H 7.859 7.859 8.211 -0.352 RESID 143 (T): N 118.345 118.345 115.853 2.492 RESID 143 (T): HA 3.700 3.700 4.038 -0.338 RESID 143 (T): C 175.422 175.422 174.933 0.489 RESID 143 (T): CA 64.609 64.609 64.797 -0.188 RESID 143 (T): CB 69.243 69.243 69.189 0.054 RESID 143 (T): H 8.256 8.256 8.722 -0.466 RESID 144 (F): N 118.570 118.570 114.666 3.904 RESID 144 (F): HA 4.318 4.318 4.636 -0.318 RESID 144 (F): C 176.217 176.217 174.186 2.031 RESID 144 (F): CA 61.381 61.381 57.277 4.104 RESID 144 (F): CB 39.462 39.462 40.178 -0.716 RESID 144 (F): H 8.717 8.717 7.664 1.053 RESID 145 (S): N 113.661 113.661 112.651 1.010 RESID 145 (S): HA 4.850 4.850 4.183 0.667 RESID 145 (S): C 176.622 176.622 173.898 2.724 RESID 145 (S): CA 59.453 59.453 57.248 2.205 RESID 145 (S): CB 62.390 62.390 63.625 -1.235 RESID 145 (S): H 8.676 8.676 7.244 1.432 RESID 146 (G): N 109.232 109.232 108.963 0.269 RESID 146 (G): C 174.279 174.279 173.023 1.256 RESID 146 (G): CA 44.879 44.879 45.244 -0.365 RESID 146 (G): H 7.458 7.458 7.660 -0.202 RESID 147 (R): N 123.018 123.018 119.119 3.899 RESID 147 (R): HA 5.432 5.432 5.176 0.256 RESID 147 (R): C 173.815 173.815 174.508 -0.693 RESID 147 (R): CA 52.273 52.273 54.317 -2.044 RESID 147 (R): CB 32.740 32.740 33.809 -1.069 RESID 147 (R): H 7.569 7.569 7.326 0.243 RESID 148 (W): N 118.416 118.416 121.305 -2.889 RESID 148 (W): HA 4.831 4.831 5.227 -0.396 RESID 148 (W): C 174.346 174.346 174.671 -0.325 RESID 148 (W): CA 55.649 55.649 56.669 -1.020 RESID 148 (W): CB 31.991 31.991 33.235 -1.244 RESID 148 (W): H 8.710 8.710 9.159 -0.449 RESID 149 (V): N 125.860 125.860 118.470 7.390 RESID 149 (V): HA 4.119 4.119 4.511 -0.392 RESID 149 (V): C 173.558 173.558 174.053 -0.495 RESID 149 (V): CA 61.708 61.708 60.979 0.729 RESID 149 (V): CB 32.459 32.459 35.582 -3.123 RESID 149 (V): H 9.694 9.694 8.985 0.709 RESID 150 (I): N 125.094 125.094 121.887 3.207 RESID 150 (I): HA 4.834 4.834 5.118 -0.284 RESID 150 (I): C 175.551 175.551 174.906 0.645 RESID 150 (I): CA 60.985 60.985 59.530 1.455 RESID 150 (I): CB 38.754 38.754 41.195 -2.441 RESID 150 (I): H 7.745 7.745 8.254 -0.509 RESID 151 (E): N 126.812 126.812 124.965 1.847 RESID 151 (E): HA 4.865 4.865 4.879 -0.014 RESID 151 (E): C 174.295 174.295 174.422 -0.127 RESID 151 (E): CA 54.687 54.687 54.461 0.226 RESID 151 (E): CB 33.871 33.871 34.421 -0.550 RESID 151 (E): H 8.929 8.929 8.981 -0.052 RESID 152 (K): N 126.748 126.748 124.790 1.958 RESID 152 (K): HA 3.836 3.836 4.092 -0.256 RESID 152 (K): C 176.297 176.297 176.086 0.211 RESID 152 (K): CA 57.492 57.492 55.526 1.966 RESID 152 (K): CB 33.304 33.304 32.846 0.458 RESID 152 (K): H 8.661 8.661 8.466 0.195 N HA C CA CB H RESID 3 (H): 1.715 ----- ----- -0.222 -0.611 0.031 RESID 4 (H): 1.041 0.305 ----- -1.211 -0.584 0.302 RESID 6 (H): ----- ----- ----- ----- -3.839 ----- RESID 10 (H): ----- ----- -1.256 -0.631 -2.044 ----- RESID 11 (S): 3.961 0.141 -0.059 0.066 1.163 -0.258 RESID 12 (G): 3.990 ----- -0.072 -0.277 ----- 0.498 RESID 13 (D): -0.264 0.185 -0.143 -0.695 0.217 -0.294 RESID 14 (S): 0.379 0.170 ----- 0.279 -0.313 0.061 RESID 15 (P): ----- 0.051 0.157 -0.148 -0.040 ----- RESID 16 (A): 1.740 -0.120 1.594 -0.256 -0.282 -0.246 RESID 17 (V): 4.004 -0.240 1.663 1.970 -0.970 0.629 RESID 18 (T): 4.286 -0.224 0.748 -0.081 -0.513 0.013 RESID 19 (L): 2.865 -0.277 -0.568 1.413 -0.003 -0.276 RESID 20 (S): -2.076 -0.042 0.825 -0.999 -0.424 -0.917 RESID 21 (A): 0.709 -0.242 0.357 1.363 1.071 0.277 RESID 22 (G): -2.831 ----- -1.644 -0.330 ----- 0.074 RESID 23 (N): 0.780 0.036 0.535 -0.802 -2.055 -0.398 RESID 24 (Y): 1.500 -0.200 1.111 1.076 0.039 0.697 RESID 25 (I): 2.471 0.025 0.780 0.920 -0.542 0.028 RESID 26 (I): 1.665 -0.240 -0.046 0.281 0.564 0.456 RESID 27 (Y): -2.704 0.726 0.375 -0.651 0.818 0.125 RESID 28 (N): 1.921 -0.584 -1.881 1.595 2.004 -0.109 RESID 29 (R): -2.858 -0.294 -3.233 1.125 -0.261 -0.173 RESID 30 (V): -1.600 -0.248 1.035 1.358 -2.829 0.791 RESID 31 (L): -2.224 0.242 1.704 -1.198 3.468 0.358 RESID 32 (S): 0.103 0.513 ----- 0.395 -1.398 0.897 RESID 33 (P): ----- -0.416 -2.728 0.386 -3.005 ----- RESID 34 (R): -7.621 0.252 -0.222 -2.198 -0.141 -1.049 RESID 35 (G): 3.849 ----- -0.589 2.250 ----- 0.688 RESID 36 (E): -2.705 -0.354 2.063 1.008 -2.840 0.117 RESID 37 (K): 1.344 0.131 0.472 -0.639 0.799 -0.051 RESID 38 (L): 0.842 -0.709 -0.191 -1.202 -3.707 1.667 RESID 39 (A): -1.511 -0.205 3.620 0.650 -1.516 -0.534 RESID 40 (L): 4.806 -0.254 1.823 1.130 0.443 0.842 RESID 41 (T): 1.739 -0.326 -0.877 1.711 0.481 0.613 RESID 42 (Y): 2.564 0.542 ----- -3.818 -0.319 0.554 RESID 43 (P): ----- 0.092 ----- 0.465 -0.293 ----- RESID 44 (G): ----- ----- -1.706 0.909 ----- ----- RESID 45 (R): -3.116 -0.092 0.951 -0.456 1.886 -0.705 RESID 46 (Q): 0.396 0.047 0.191 0.870 1.057 0.334 RESID 47 (R): -3.447 -0.468 -1.237 1.458 -0.025 0.923 RESID 48 (T): 4.847 0.069 ----- 1.522 1.645 0.445 RESID 49 (P): ----- -0.377 -1.007 1.786 0.464 ----- RESID 50 (V): 0.277 -0.074 -1.966 0.430 0.543 -0.282 RESID 51 (T): -5.998 0.278 1.273 -0.353 1.327 -1.359 RESID 52 (V): -11.910 0.374 1.238 -2.969 -1.263 -0.578 RESID 53 (S): -5.315 ----- ----- ----- 0.071 -0.521 RESID 54 (P): ----- 0.151 1.351 -0.059 0.196 ----- RESID 55 (L): 2.892 0.261 2.081 0.242 1.332 0.479 RESID 56 (D): -0.686 -0.065 0.681 -0.610 -2.493 0.188 RESID 57 (G): 0.409 ----- -0.425 0.868 ----- -0.412 RESID 58 (S): 0.053 -0.130 1.157 0.637 0.537 0.313 RESID 59 (S): 1.974 -0.048 1.020 0.913 -0.309 0.149 RESID 60 (E): -0.512 0.134 -0.333 2.014 -1.676 -0.041 RESID 61 (Q): 1.195 0.110 -2.579 -1.135 -3.151 -0.307 RESID 62 (A): -0.170 0.295 1.141 -0.140 -0.214 -0.235 RESID 63 (W): 5.566 -0.546 -1.104 -0.281 -1.765 0.303 RESID 64 (I): 7.553 -0.675 3.003 1.496 -1.587 0.997 RESID 65 (L): 9.464 0.281 0.952 0.857 -1.542 0.401 RESID 66 (R): -2.712 0.019 0.147 1.008 -0.692 -0.583 RESID 67 (S): 2.641 -0.613 1.204 -0.823 -1.128 -0.187 RESID 68 (Y): 4.150 -0.103 -0.111 0.681 -2.126 0.429 RESID 69 (D): -3.240 -0.217 0.161 -0.525 0.132 -0.945 RESID 70 (S): 1.616 0.187 1.249 0.194 -0.473 0.199 RESID 71 (N): -1.210 -0.075 0.098 0.485 0.075 0.091 RESID 72 (S): -0.931 -0.111 0.418 -0.138 -0.257 -0.111 RESID 73 (N): -1.780 -0.001 -0.669 -0.007 -0.936 0.170 RESID 74 (T): -4.942 0.190 3.135 -1.572 2.012 0.007 RESID 75 (W): 2.214 -0.155 0.729 0.931 -0.558 0.103 RESID 76 (T): 0.076 0.094 1.290 0.130 -0.319 -0.025 RESID 77 (I): -1.310 -0.232 1.420 1.616 -1.009 0.201 RESID 78 (S): 1.127 0.328 ----- 0.009 0.032 0.698 RESID 79 (P): ----- -0.402 0.233 0.763 -1.349 ----- RESID 80 (V): 2.448 -0.199 0.906 1.274 0.479 -0.778 RESID 81 (G): -2.548 ----- 0.083 -0.082 ----- 1.140 RESID 82 (S): -4.351 -0.227 ----- -0.153 -1.432 -0.269 RESID 83 (P): ----- -0.224 -0.304 1.141 0.982 ----- RESID 84 (N): 0.417 0.447 0.576 -1.392 0.720 -0.050 RESID 85 (S): 1.271 -0.247 0.849 1.219 -2.350 0.392 RESID 86 (Q): 1.530 0.216 4.442 0.288 1.588 0.161 RESID 87 (I): -1.800 -0.033 -0.642 0.822 0.562 -0.086 RESID 88 (G): 3.574 ----- -1.507 -1.275 ----- 0.658 RESID 89 (W): 5.143 -0.818 0.420 0.993 -2.373 1.703 RESID 90 (G): 7.740 ----- 0.977 0.238 ----- 0.526 RESID 91 (A): 3.393 1.095 1.137 0.628 0.647 1.288 RESID 92 (G): 3.346 ----- 0.178 1.073 ----- 0.555 RESID 93 (N): -1.158 -0.509 -0.768 1.012 -1.695 -0.168 RESID 94 (V): -0.006 0.549 ----- -1.376 -0.113 -0.707 RESID 95 (P): ----- 0.033 -0.257 -0.850 -1.258 ----- RESID 96 (V): -0.808 -0.416 -0.825 0.215 1.440 -0.654 RESID 97 (V): 3.666 -0.309 0.018 1.982 -2.188 1.100 RESID 98 (L): 4.177 0.008 ----- 0.916 0.512 0.004 RESID 99 (P): ----- 0.215 ----- -0.522 -0.562 ----- RESID 100 (P): ----- -0.733 1.542 0.647 0.057 ----- RESID 101 (N): -2.874 -0.198 -3.522 -0.422 -1.815 -1.689 RESID 102 (N): -4.180 -0.919 0.084 1.320 -2.597 0.062 RESID 103 (Y): -0.260 0.304 0.524 -0.443 -0.295 0.327 RESID 104 (V): -1.029 0.400 -1.422 -1.639 0.910 -0.289 RESID 105 (W): -0.964 -0.251 0.215 -1.101 -0.956 -0.136 RESID 106 (T): 2.335 -0.231 0.176 -0.588 -0.305 0.346 RESID 107 (L): -1.874 -0.094 -1.210 0.929 1.974 -0.495 RESID 108 (T): 0.722 0.115 -0.619 -0.640 0.784 0.224 RESID 109 (L): 2.345 -0.573 -1.629 -0.209 -2.039 0.244 RESID 110 (T): 1.941 0.199 0.870 -0.323 1.443 -0.581 RESID 111 (S): -0.004 -0.126 0.129 0.671 -0.576 0.550 RESID 112 (G): -0.012 ----- 0.239 -0.662 ----- 0.525 RESID 113 (G): -1.915 ----- 4.372 -3.170 ----- -0.103 RESID 114 (Y): 3.981 -0.446 0.947 4.744 -3.962 1.060 RESID 115 (N): 6.624 -0.222 1.090 -1.475 -2.687 0.552 RESID 116 (I): 10.349 -0.183 0.136 2.023 -1.561 0.962 RESID 117 (Q): -2.677 1.117 3.150 -0.345 3.907 0.230 RESID 118 (D): -4.465 0.513 0.881 0.957 -0.985 0.923 RESID 119 (G): 9.529 ----- -0.292 0.653 ----- 1.589 RESID 120 (K): -3.656 -0.045 -1.673 0.335 -0.947 -1.349 RESID 121 (R): -0.151 -0.441 -1.964 0.562 -0.402 -1.118 RESID 122 (T): 3.274 0.293 0.615 -0.978 2.317 2.959 RESID 123 (V): 4.967 0.017 1.166 1.089 2.628 1.004 RESID 124 (S): -1.276 0.759 1.938 1.028 1.771 0.329 RESID 125 (W): 1.120 0.411 0.869 -1.046 0.897 0.058 RESID 126 (S): 2.708 0.009 -1.414 1.214 -0.610 0.567 RESID 127 (L): -5.450 0.449 0.391 -0.108 -0.490 -2.085 RESID 128 (N): 4.879 -0.146 0.320 1.976 -2.240 -0.599 RESID 129 (N): 1.853 0.106 1.042 0.897 0.396 1.884 RESID 130 (A): 4.821 -0.472 -2.878 -0.802 -1.135 1.773 RESID 131 (T): -0.911 -0.072 0.249 -0.968 0.408 -0.563 RESID 132 (A): -2.916 -0.206 0.322 1.185 -0.165 0.489 RESID 133 (G): 2.325 ----- -1.418 0.444 ----- 0.597 RESID 134 (E): 2.355 -0.303 0.867 0.103 0.520 -0.243 RESID 135 (E): 2.866 -0.473 -0.409 1.109 -3.961 -0.121 RESID 136 (V): 0.666 -0.362 -1.886 0.822 0.227 -0.917 RESID 137 (S): 0.297 -0.109 0.898 1.666 -0.939 -0.226 RESID 138 (I): 2.653 -1.015 0.605 1.181 -2.684 -0.394 RESID 139 (G): 2.740 ----- -0.336 1.719 ----- 0.045 RESID 140 (A): 5.370 0.077 0.484 0.527 -0.152 0.219 RESID 141 (D): 0.748 0.065 -0.479 -0.237 -1.324 0.170 RESID 142 (A): 3.800 -0.115 0.023 0.660 -0.497 -0.352 RESID 143 (T): 2.492 -0.338 0.489 -0.188 0.054 -0.466 RESID 144 (F): 3.904 -0.318 2.031 4.104 -0.716 1.053 RESID 145 (S): 1.010 0.667 2.724 2.205 -1.235 1.432 RESID 146 (G): 0.269 ----- 1.256 -0.365 ----- -0.202 RESID 147 (R): 3.899 0.256 -0.693 -2.044 -1.069 0.243 RESID 148 (W): -2.889 -0.396 -0.325 -1.020 -1.244 -0.449 RESID 149 (V): 7.390 -0.392 -0.495 0.729 -3.123 0.709 RESID 150 (I): 3.207 -0.284 0.645 1.455 -2.441 -0.509 RESID 151 (E): 1.847 -0.014 -0.127 0.226 -0.550 -0.052 RESID 152 (K): 1.958 -0.256 0.211 1.966 0.458 0.195 DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 134 Average Difference: -0.924 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 159 Average Difference: 0.036 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 1.374 ppm Count: 133 Average Difference: -0.249 +/- 1.356 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 145 Average Difference: -0.279 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 131 Average Difference: 0.451 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.725 ppm Count: 134 Average Difference: -0.137 +/- 0.714 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 108.826 1.089 RESID 2 (G): C 174.091 174.091 172.758 1.333 RESID 2 (G): CA 45.028 45.028 44.987 0.041 RESID 2 (G): H 8.434 8.434 9.263 -0.829 RESID 3 (H): N 117.650 117.650 115.680 1.970 RESID 3 (H): CA 55.369 55.369 55.744 -0.375 RESID 3 (H): CB 28.871 28.871 30.532 -1.661 RESID 3 (H): H 8.324 8.324 8.204 0.120 RESID 4 (H): N 119.132 119.132 116.692 2.440 RESID 4 (H): HA 4.644 4.644 4.731 -0.087 RESID 4 (H): CA 55.337 55.337 55.508 -0.171 RESID 4 (H): CB 29.115 29.115 30.281 -1.166 RESID 4 (H): H 8.502 8.502 8.178 0.324 RESID 6 (H): CB 29.308 29.308 30.441 -1.133 RESID 10 (H): C 174.264 174.264 175.120 -0.856 RESID 10 (H): CA 55.507 55.507 56.955 -1.448 RESID 10 (H): CB 29.374 29.374 29.176 0.198 RESID 11 (S): N 118.350 118.350 111.624 6.726 RESID 11 (S): HA 4.407 4.407 3.424 0.983 RESID 11 (S): C 174.835 174.835 174.012 0.823 RESID 11 (S): CA 58.711 58.711 58.908 -0.197 RESID 11 (S): CB 63.792 63.792 61.868 1.924 RESID 11 (S): H 8.453 8.453 7.883 0.570 RESID 12 (G): N 111.081 111.081 107.060 4.021 RESID 12 (G): C 173.879 173.879 174.326 -0.447 RESID 12 (G): CA 45.406 45.406 45.239 0.167 RESID 12 (G): H 8.459 8.459 8.495 -0.036 RESID 13 (D): N 120.072 120.072 117.984 2.088 RESID 13 (D): HA 4.652 4.652 4.562 0.090 RESID 13 (D): C 175.977 175.977 175.860 0.117 RESID 13 (D): CA 54.177 54.177 54.935 -0.758 RESID 13 (D): CB 41.122 41.122 40.815 0.307 RESID 13 (D): H 8.159 8.159 8.559 -0.400 RESID 14 (S): N 116.998 116.998 114.237 2.761 RESID 14 (S): HA 4.747 4.747 4.880 -0.133 RESID 14 (S): CA 56.503 56.503 55.686 0.817 RESID 14 (S): CB 63.472 63.472 64.903 -1.431 RESID 14 (S): H 8.224 8.224 7.517 0.707 RESID 15 (P): HA 4.427 4.427 4.392 0.035 RESID 15 (P): C 176.373 176.373 175.890 0.483 RESID 15 (P): CA 63.239 63.239 63.176 0.063 RESID 15 (P): CB 32.142 32.142 32.010 0.132 RESID 16 (A): N 124.265 124.265 124.300 -0.035 RESID 16 (A): HA 4.343 4.343 4.484 -0.141 RESID 16 (A): C 177.516 177.516 176.862 0.654 RESID 16 (A): CA 52.409 52.409 52.228 0.181 RESID 16 (A): CB 19.302 19.302 19.218 0.084 RESID 16 (A): H 8.302 8.302 8.496 -0.194 RESID 17 (V): N 119.472 119.472 118.242 1.230 RESID 17 (V): HA 4.232 4.232 4.296 -0.064 RESID 17 (V): C 176.267 176.267 175.717 0.550 RESID 17 (V): CA 62.242 62.242 61.700 0.542 RESID 17 (V): CB 32.976 32.976 32.349 0.627 RESID 17 (V): H 8.045 8.045 7.669 0.376 RESID 18 (T): N 117.998 117.998 114.580 3.418 RESID 18 (T): HA 4.454 4.454 4.680 -0.226 RESID 18 (T): C 174.187 174.187 173.509 0.678 RESID 18 (T): CA 61.550 61.550 61.175 0.375 RESID 18 (T): CB 70.159 70.159 69.980 0.179 RESID 18 (T): H 8.266 8.266 8.097 0.169 RESID 19 (L): N 125.153 125.153 122.779 2.374 RESID 19 (L): HA 4.261 4.261 4.699 -0.438 RESID 19 (L): C 175.616 175.616 175.840 -0.224 RESID 19 (L): CA 55.426 55.426 53.886 1.540 RESID 19 (L): CB 43.375 43.375 43.831 -0.456 RESID 19 (L): H 8.060 8.060 8.410 -0.350 RESID 20 (S): N 114.457 114.457 116.621 -2.164 RESID 20 (S): HA 4.928 4.928 4.998 -0.070 RESID 20 (S): C 174.117 174.117 173.874 0.243 RESID 20 (S): CA 56.526 56.526 57.275 -0.749 RESID 20 (S): CB 65.679 65.679 65.462 0.217 RESID 20 (S): H 7.266 7.266 8.488 -1.222 RESID 21 (A): N 125.397 125.397 124.574 0.823 RESID 21 (A): HA 4.684 4.684 4.952 -0.268 RESID 21 (A): C 177.941 177.941 177.782 0.159 RESID 21 (A): CA 53.763 53.763 52.459 1.304 RESID 21 (A): CB 19.209 19.209 18.396 0.813 RESID 21 (A): H 8.984 8.984 8.558 0.426 RESID 22 (G): N 109.452 109.452 112.185 -2.733 RESID 22 (G): C 170.335 170.335 171.575 -1.240 RESID 22 (G): CA 45.362 45.362 45.050 0.312 RESID 22 (G): H 8.405 8.405 8.596 -0.191 RESID 23 (N): N 119.618 119.618 118.026 1.592 RESID 23 (N): HA 5.847 5.847 5.651 0.196 RESID 23 (N): C 175.150 175.150 174.552 0.598 RESID 23 (N): CA 51.790 51.790 52.999 -1.209 RESID 23 (N): CB 38.741 38.741 39.782 -1.040 RESID 23 (N): H 8.086 8.086 8.390 -0.304 RESID 24 (Y): N 120.830 120.830 119.619 1.211 RESID 24 (Y): HA 5.226 5.226 5.354 -0.128 RESID 24 (Y): C 175.585 175.585 174.397 1.188 RESID 24 (Y): CA 58.125 58.125 57.076 1.049 RESID 24 (Y): CB 43.818 43.818 43.740 0.078 RESID 24 (Y): H 9.915 9.915 9.120 0.795 RESID 25 (I): N 116.462 116.462 113.825 2.637 RESID 25 (I): HA 5.042 5.042 4.987 0.055 RESID 25 (I): C 175.136 175.136 174.191 0.945 RESID 25 (I): CA 60.603 60.603 59.797 0.806 RESID 25 (I): CB 41.194 41.194 41.640 -0.446 RESID 25 (I): H 9.211 9.211 9.182 0.029 RESID 26 (I): N 124.301 124.301 122.623 1.678 RESID 26 (I): HA 4.964 4.964 5.179 -0.215 RESID 26 (I): C 174.761 174.761 174.719 0.042 RESID 26 (I): CA 60.592 60.592 60.343 0.249 RESID 26 (I): CB 41.053 41.053 40.852 0.201 RESID 26 (I): H 9.545 9.545 9.016 0.529 RESID 27 (Y): N 121.435 121.435 123.542 -2.107 RESID 27 (Y): HA 6.177 6.177 5.537 0.640 RESID 27 (Y): C 173.904 173.904 173.487 0.417 RESID 27 (Y): CA 54.623 54.623 55.279 -0.656 RESID 27 (Y): CB 41.781 41.781 41.043 0.738 RESID 27 (Y): H 9.380 9.380 9.139 0.241 RESID 28 (N): N 122.035 122.035 120.044 1.991 RESID 28 (N): HA 3.764 3.764 4.204 -0.440 RESID 28 (N): C 174.302 174.302 176.415 -2.113 RESID 28 (N): CA 55.126 55.126 53.373 1.752 RESID 28 (N): CB 41.406 41.406 39.899 1.507 RESID 28 (N): H 8.473 8.473 8.701 -0.228 RESID 29 (R): N 121.102 121.102 127.252 -6.150 RESID 29 (R): HA 3.844 3.844 4.086 -0.242 RESID 29 (R): C 173.572 173.572 177.368 -3.796 RESID 29 (R): CA 59.310 59.310 58.910 0.400 RESID 29 (R): CB 30.412 30.412 30.379 0.033 RESID 29 (R): H 7.757 7.757 8.465 -0.708 RESID 30 (V): N 118.325 118.325 113.910 4.415 RESID 30 (V): HA 3.929 3.929 4.062 -0.133 RESID 30 (V): C 176.163 176.163 175.766 0.397 RESID 30 (V): CA 62.580 62.580 62.638 -0.058 RESID 30 (V): CB 30.309 30.309 31.958 -1.649 RESID 30 (V): H 8.960 8.960 7.565 1.395 RESID 31 (L): N 125.358 125.358 116.625 8.733 RESID 31 (L): HA 4.467 4.467 3.922 0.545 RESID 31 (L): C 179.102 179.102 175.798 3.304 RESID 31 (L): CA 54.037 54.037 56.469 -2.432 RESID 31 (L): CB 45.624 45.624 40.493 5.131 RESID 31 (L): H 8.840 8.840 7.724 1.116 RESID 32 (S): N 116.871 116.871 113.890 2.981 RESID 32 (S): HA 5.351 5.351 5.055 0.296 RESID 32 (S): CA 57.278 57.278 54.871 2.407 RESID 32 (S): CB 62.111 62.111 65.313 -3.202 RESID 32 (S): H 9.279 9.279 8.022 1.257 RESID 33 (P): HA 3.854 3.854 4.287 -0.433 RESID 33 (P): C 175.113 175.113 177.124 -2.011 RESID 33 (P): CA 65.280 65.280 64.713 0.567 RESID 33 (P): CB 28.497 28.497 31.703 -3.205 RESID 34 (R): N 110.154 110.154 116.823 -6.669 RESID 34 (R): HA 4.466 4.466 4.220 0.246 RESID 34 (R): C 176.792 176.792 177.689 -0.897 RESID 34 (R): CA 54.474 54.474 55.863 -1.389 RESID 34 (R): CB 30.594 30.594 29.850 0.744 RESID 34 (R): H 7.229 7.229 7.604 -0.375 RESID 35 (G): N 110.075 110.075 106.575 3.500 RESID 35 (G): C 173.280 173.280 173.921 -0.641 RESID 35 (G): CA 46.991 46.991 44.974 2.017 RESID 35 (G): H 8.564 8.564 8.130 0.434 RESID 36 (E): N 116.756 116.756 118.534 -1.778 RESID 36 (E): HA 4.340 4.340 4.598 -0.258 RESID 36 (E): C 176.837 176.837 175.355 1.482 RESID 36 (E): CA 54.943 54.943 54.039 0.904 RESID 36 (E): CB 30.163 30.163 33.409 -3.246 RESID 36 (E): H 7.744 7.744 7.607 0.137 RESID 37 (K): N 123.737 123.737 120.528 3.209 RESID 37 (K): HA 4.401 4.401 4.030 0.371 RESID 37 (K): C 176.061 176.061 175.796 0.265 RESID 37 (K): CA 56.873 56.873 57.450 -0.577 RESID 37 (K): CB 33.647 33.647 32.859 0.788 RESID 37 (K): H 8.646 8.646 8.517 0.129 RESID 38 (L): N 126.529 126.529 124.472 2.057 RESID 38 (L): HA 4.226 4.226 4.789 -0.563 RESID 38 (L): C 174.352 174.352 174.945 -0.593 RESID 38 (L): CA 53.322 53.322 53.560 -0.238 RESID 38 (L): CB 41.666 41.666 42.539 -0.873 RESID 38 (L): H 10.448 10.448 8.833 1.615 RESID 39 (A): N 126.895 126.895 128.135 -1.240 RESID 39 (A): HA 5.227 5.227 5.285 -0.058 RESID 39 (A): C 178.749 178.749 175.968 2.781 RESID 39 (A): CA 50.226 50.226 49.867 0.359 RESID 39 (A): CB 21.509 21.509 21.180 0.329 RESID 39 (A): H 8.758 8.758 9.072 -0.314 RESID 40 (L): N 126.597 126.597 124.161 2.436 RESID 40 (L): HA 4.337 4.337 4.666 -0.329 RESID 40 (L): C 178.329 178.329 176.410 1.919 RESID 40 (L): CA 56.886 56.886 55.787 1.099 RESID 40 (L): CB 43.309 43.309 42.618 0.691 RESID 40 (L): H 9.642 9.642 8.795 0.847 RESID 41 (T): N 126.452 126.452 124.985 1.467 RESID 41 (T): HA 4.914 4.914 5.255 -0.341 RESID 41 (T): C 172.464 172.464 173.487 -1.023 RESID 41 (T): CA 63.267 63.267 61.550 1.717 RESID 41 (T): CB 71.866 71.866 71.020 0.846 RESID 41 (T): H 9.790 9.790 9.214 0.576 RESID 42 (Y): N 130.518 130.518 129.113 1.405 RESID 42 (Y): HA 5.083 5.083 4.524 0.559 RESID 42 (Y): CA 53.910 53.910 57.907 -3.997 RESID 42 (Y): CB 39.107 39.107 39.509 -0.402 RESID 42 (Y): H 9.413 9.413 8.909 0.504 RESID 43 (P): HA 4.461 4.461 4.395 0.066 RESID 43 (P): CA 63.438 63.438 63.219 0.219 RESID 43 (P): CB 32.675 32.675 32.382 0.293 RESID 44 (G): C 171.689 171.689 173.333 -1.644 RESID 44 (G): CA 45.669 45.669 44.980 0.689 RESID 45 (R): N 113.951 113.951 117.197 -3.246 RESID 45 (R): HA 4.557 4.557 4.590 -0.033 RESID 45 (R): C 175.167 175.167 174.155 1.012 RESID 45 (R): CA 54.144 54.144 53.981 0.163 RESID 45 (R): CB 33.350 33.350 31.904 1.446 RESID 45 (R): H 6.426 6.426 7.263 -0.837 RESID 46 (Q): N 119.093 119.093 118.645 0.448 RESID 46 (Q): HA 4.423 4.423 4.340 0.083 RESID 46 (Q): C 177.310 177.310 177.043 0.267 RESID 46 (Q): CA 56.636 56.636 56.125 0.511 RESID 46 (Q): CB 30.478 30.478 29.319 1.159 RESID 46 (Q): H 8.684 8.684 8.460 0.224 RESID 47 (R): N 113.762 113.762 116.178 -2.416 RESID 47 (R): HA 3.511 3.511 4.049 -0.538 RESID 47 (R): C 174.095 174.095 175.316 -1.221 RESID 47 (R): CA 58.815 58.815 57.321 1.494 RESID 47 (R): CB 27.785 27.785 27.864 -0.079 RESID 47 (R): H 9.748 9.748 8.573 1.175 RESID 48 (T): N 114.684 114.684 114.709 -0.025 RESID 48 (T): HA 4.906 4.906 4.727 0.179 RESID 48 (T): CA 60.152 60.152 59.595 0.557 RESID 48 (T): CB 72.019 72.019 70.920 1.099 RESID 48 (T): H 8.141 8.141 7.576 0.565 RESID 49 (P): HA 4.342 4.342 4.611 -0.269 RESID 49 (P): C 175.445 175.445 176.672 -1.227 RESID 49 (P): CA 64.097 64.097 62.793 1.304 RESID 49 (P): CB 32.827 32.827 32.102 0.725 RESID 50 (V): N 123.235 123.235 121.716 1.519 RESID 50 (V): HA 3.916 3.916 4.036 -0.120 RESID 50 (V): C 174.498 174.498 176.125 -1.627 RESID 50 (V): CA 64.022 64.022 62.503 1.519 RESID 50 (V): CB 32.277 32.277 32.548 -0.271 RESID 50 (V): H 8.185 8.185 8.103 0.082 RESID 51 (T): N 113.767 113.767 118.819 -5.052 RESID 51 (T): HA 5.340 5.340 4.965 0.375 RESID 51 (T): C 174.791 174.791 173.117 1.674 RESID 51 (T): CA 59.203 59.203 61.215 -2.012 RESID 51 (T): CB 72.699 72.699 72.401 0.298 RESID 51 (T): H 7.049 7.049 8.164 -1.115 RESID 52 (V): N 107.297 107.297 117.909 -10.612 RESID 52 (V): HA 5.502 5.502 5.403 0.099 RESID 52 (V): C 175.630 175.630 174.206 1.424 RESID 52 (V): CA 58.533 58.533 59.651 -1.118 RESID 52 (V): CB 34.843 34.843 34.104 0.739 RESID 52 (V): H 8.051 8.051 8.326 -0.275 RESID 53 (S): N 114.419 114.419 119.248 -4.829 RESID 53 (S): CB 64.703 64.703 65.705 -1.002 RESID 53 (S): H 8.648 8.648 9.134 -0.486 RESID 54 (P): HA 4.757 4.757 4.689 0.068 RESID 54 (P): C 177.708 177.708 176.399 1.309 RESID 54 (P): CA 63.398 63.398 63.293 0.105 RESID 54 (P): CB 31.916 31.916 32.236 -0.320 RESID 55 (L): N 128.615 128.615 124.713 3.902 RESID 55 (L): HA 4.486 4.486 4.208 0.278 RESID 55 (L): C 178.618 178.618 176.599 2.019 RESID 55 (L): CA 56.290 56.290 55.753 0.537 RESID 55 (L): CB 43.540 43.540 42.129 1.411 RESID 55 (L): H 8.680 8.680 7.965 0.715 RESID 56 (D): N 126.056 126.056 125.570 0.486 RESID 56 (D): HA 4.725 4.725 4.749 -0.024 RESID 56 (D): C 177.449 177.449 176.831 0.618 RESID 56 (D): CA 53.278 53.278 53.721 -0.443 RESID 56 (D): CB 41.006 41.006 43.621 -2.615 RESID 56 (D): H 9.686 9.686 9.591 0.095 RESID 57 (G): N 109.161 109.161 109.939 -0.778 RESID 57 (G): C 174.411 174.411 174.912 -0.501 RESID 57 (G): CA 46.036 46.036 45.700 0.336 RESID 57 (G): H 8.138 8.138 8.410 -0.272 RESID 58 (S): N 116.057 116.057 114.830 1.227 RESID 58 (S): HA 4.311 4.311 4.463 -0.151 RESID 58 (S): C 177.216 177.216 175.971 1.245 RESID 58 (S): CA 58.466 58.466 57.683 0.783 RESID 58 (S): CB 64.620 64.620 65.008 -0.388 RESID 58 (S): H 8.162 8.162 7.543 0.619 RESID 59 (S): N 119.805 119.805 114.296 5.509 RESID 59 (S): HA 4.041 4.041 4.099 -0.058 RESID 59 (S): C 176.656 176.656 175.688 0.968 RESID 59 (S): CA 61.602 61.602 60.464 1.138 RESID 59 (S): CB 62.661 62.661 62.640 0.021 RESID 59 (S): H 9.019 9.019 8.792 0.227 RESID 60 (E): N 118.614 118.614 119.794 -1.180 RESID 60 (E): HA 4.241 4.241 4.154 0.087 RESID 60 (E): C 177.218 177.218 176.790 0.428 RESID 60 (E): CA 59.511 59.511 57.034 2.477 RESID 60 (E): CB 27.719 27.719 29.767 -2.048 RESID 60 (E): H 8.519 8.519 7.673 0.846 RESID 61 (Q): N 118.739 118.739 117.644 1.095 RESID 61 (Q): HA 5.161 5.161 5.032 0.129 RESID 61 (Q): C 173.161 173.161 175.664 -2.503 RESID 61 (Q): CA 54.258 54.258 55.324 -1.066 RESID 61 (Q): CB 27.939 27.939 31.711 -3.772 RESID 61 (Q): H 7.666 7.666 7.849 -0.183 RESID 62 (A): N 122.479 122.479 123.134 -0.655 RESID 62 (A): HA 5.068 5.068 4.429 0.639 RESID 62 (A): C 176.567 176.567 175.541 1.026 RESID 62 (A): CA 51.141 51.141 52.095 -0.954 RESID 62 (A): CB 20.693 20.693 20.329 0.364 RESID 62 (A): H 7.228 7.228 7.817 -0.589 RESID 63 (W): N 124.886 124.886 120.961 3.925 RESID 63 (W): HA 4.960 4.960 5.557 -0.597 RESID 63 (W): C 174.271 174.271 175.726 -1.455 RESID 63 (W): CA 55.876 55.876 55.919 -0.043 RESID 63 (W): CB 32.019 32.019 33.595 -1.576 RESID 63 (W): H 9.568 9.568 9.150 0.418 RESID 64 (I): N 122.573 122.573 114.673 7.900 RESID 64 (I): HA 4.716 4.716 5.359 -0.643 RESID 64 (I): C 177.143 177.143 174.204 2.939 RESID 64 (I): CA 61.031 61.031 59.594 1.437 RESID 64 (I): CB 40.329 40.329 41.875 -1.546 RESID 64 (I): H 10.260 10.260 9.276 0.984 RESID 65 (L): N 132.354 132.354 122.820 9.534 RESID 65 (L): HA 5.500 5.500 5.333 0.167 RESID 65 (L): C 177.014 177.014 175.925 1.089 RESID 65 (L): CA 54.239 54.239 53.577 0.662 RESID 65 (L): CB 42.436 42.436 44.714 -2.278 RESID 65 (L): H 9.424 9.424 9.091 0.333 RESID 66 (R): N 120.491 120.491 122.220 -1.729 RESID 66 (R): HA 4.870 4.870 5.010 -0.140 RESID 66 (R): C 175.205 175.205 175.230 -0.025 RESID 66 (R): CA 54.930 54.930 54.759 0.171 RESID 66 (R): CB 32.930 32.930 34.092 -1.162 RESID 66 (R): H 8.395 8.395 8.848 -0.453 RESID 67 (S): N 119.783 119.783 118.232 1.551 RESID 67 (S): HA 3.068 3.068 3.653 -0.585 RESID 67 (S): C 174.554 174.554 173.751 0.803 RESID 67 (S): CA 58.564 58.564 59.309 -0.745 RESID 67 (S): CB 62.516 62.516 63.502 -0.986 RESID 67 (S): H 8.571 8.571 8.892 -0.321 RESID 68 (Y): N 130.761 130.761 126.357 4.404 RESID 68 (Y): HA 4.442 4.442 4.534 -0.092 RESID 68 (Y): C 174.497 174.497 174.350 0.147 RESID 68 (Y): CA 59.703 59.703 59.110 0.593 RESID 68 (Y): CB 39.136 39.136 41.703 -2.567 RESID 68 (Y): H 8.524 8.524 8.199 0.325 RESID 69 (D): N 116.748 116.748 118.880 -2.132 RESID 69 (D): HA 4.585 4.585 4.655 -0.070 RESID 69 (D): C 176.343 176.343 175.340 1.003 RESID 69 (D): CA 52.870 52.870 53.561 -0.691 RESID 69 (D): CB 41.874 41.874 43.659 -1.785 RESID 69 (D): H 6.988 6.988 7.900 -0.912 RESID 70 (S): N 123.125 123.125 118.190 4.935 RESID 70 (S): HA 4.256 4.256 4.478 -0.222 RESID 70 (S): C 177.052 177.052 174.791 2.261 RESID 70 (S): CA 60.839 60.839 59.211 1.628 RESID 70 (S): CB 62.553 62.553 64.007 -1.454 RESID 70 (S): H 8.754 8.754 8.585 0.169 RESID 71 (N): N 119.889 119.889 118.127 1.762 RESID 71 (N): HA 4.536 4.536 4.833 -0.297 RESID 71 (N): C 176.267 176.267 176.676 -0.409 RESID 71 (N): CA 55.799 55.799 54.040 1.759 RESID 71 (N): CB 38.577 38.577 39.004 -0.427 RESID 71 (N): H 8.314 8.314 8.648 -0.334 RESID 72 (S): N 112.068 112.068 115.148 -3.080 RESID 72 (S): HA 4.540 4.540 4.597 -0.057 RESID 72 (S): C 173.732 173.732 173.467 0.265 RESID 72 (S): CA 57.751 57.751 58.333 -0.582 RESID 72 (S): CB 63.985 63.985 63.958 0.027 RESID 72 (S): H 7.520 7.520 8.704 -1.184 RESID 73 (N): N 117.412 117.412 117.814 -0.402 RESID 73 (N): HA 4.476 4.476 4.381 0.095 RESID 73 (N): C 173.430 173.430 173.879 -0.449 RESID 73 (N): CA 54.537 54.537 54.426 0.111 RESID 73 (N): CB 37.089 37.089 37.510 -0.421 RESID 73 (N): H 7.881 7.881 8.553 -0.672 RESID 74 (T): N 103.610 103.610 108.636 -5.026 RESID 74 (T): HA 5.507 5.507 5.339 0.168 RESID 74 (T): C 177.237 177.237 173.876 3.361 RESID 74 (T): CA 59.633 59.633 61.152 -1.519 RESID 74 (T): CB 72.103 72.103 70.128 1.975 RESID 74 (T): H 7.727 7.727 7.364 0.363 RESID 75 (W): N 124.666 124.666 121.563 3.103 RESID 75 (W): HA 5.170 5.170 5.334 -0.164 RESID 75 (W): C 176.062 176.062 175.403 0.659 RESID 75 (W): CA 57.663 57.663 56.671 0.992 RESID 75 (W): CB 33.213 33.213 33.653 -0.440 RESID 75 (W): H 9.409 9.409 9.328 0.081 RESID 76 (T): N 110.767 110.767 112.068 -1.301 RESID 76 (T): HA 5.092 5.092 4.957 0.135 RESID 76 (T): C 174.551 174.551 173.358 1.193 RESID 76 (T): CA 60.584 60.584 60.413 0.171 RESID 76 (T): CB 71.472 71.472 71.736 -0.264 RESID 76 (T): H 9.430 9.430 9.467 -0.037 RESID 77 (I): N 121.419 121.419 123.192 -1.773 RESID 77 (I): HA 5.065 5.065 5.243 -0.178 RESID 77 (I): C 176.155 176.155 174.890 1.265 RESID 77 (I): CA 61.926 61.926 60.569 1.357 RESID 77 (I): CB 40.811 40.811 41.349 -0.538 RESID 77 (I): H 9.196 9.196 9.040 0.156 RESID 78 (S): N 121.963 121.963 121.054 0.909 RESID 78 (S): HA 5.584 5.584 5.246 0.338 RESID 78 (S): CA 55.733 55.733 55.710 0.023 RESID 78 (S): CB 65.891 65.891 65.913 -0.022 RESID 78 (S): H 9.133 9.133 8.441 0.692 RESID 79 (P): HA 3.814 3.814 4.139 -0.325 RESID 79 (P): C 178.105 178.105 177.363 0.742 RESID 79 (P): CA 62.746 62.746 62.112 0.634 RESID 79 (P): CB 30.216 30.216 31.703 -1.487 RESID 80 (V): N 121.939 121.939 123.835 -1.896 RESID 80 (V): HA 3.559 3.559 3.663 -0.104 RESID 80 (V): C 177.678 177.678 177.307 0.371 RESID 80 (V): CA 66.091 66.091 65.191 0.900 RESID 80 (V): CB 31.550 31.550 31.260 0.290 RESID 80 (V): H 7.345 7.345 8.459 -1.114 RESID 81 (G): N 104.563 104.563 105.418 -0.855 RESID 81 (G): C 174.942 174.942 174.330 0.612 RESID 81 (G): CA 45.103 45.103 45.188 -0.085 RESID 81 (G): H 8.945 8.945 7.546 1.399 RESID 82 (S): N 111.874 111.874 115.576 -3.702 RESID 82 (S): HA 4.619 4.619 4.844 -0.225 RESID 82 (S): CA 55.607 55.607 55.783 -0.176 RESID 82 (S): CB 62.293 62.293 63.318 -1.025 RESID 82 (S): H 6.959 6.959 7.245 -0.286 RESID 83 (P): HA 4.329 4.329 4.492 -0.163 RESID 83 (P): C 176.569 176.569 177.691 -1.122 RESID 83 (P): CA 65.265 65.265 64.061 1.204 RESID 83 (P): CB 32.753 32.753 31.868 0.885 RESID 84 (N): N 116.421 116.421 116.025 0.396 RESID 84 (N): HA 4.982 4.982 4.560 0.422 RESID 84 (N): C 175.953 175.953 175.294 0.659 RESID 84 (N): CA 52.887 52.887 54.170 -1.283 RESID 84 (N): CB 38.821 38.821 38.031 0.790 RESID 84 (N): H 8.489 8.489 8.560 -0.071 RESID 85 (S): N 114.678 114.678 113.214 1.464 RESID 85 (S): HA 4.613 4.613 4.774 -0.161 RESID 85 (S): C 172.917 172.917 172.028 0.889 RESID 85 (S): CA 59.267 59.267 57.337 1.930 RESID 85 (S): CB 64.480 64.480 64.421 0.060 RESID 85 (S): H 7.982 7.982 7.626 0.356 RESID 86 (Q): N 118.988 118.988 118.961 0.027 RESID 86 (Q): HA 5.451 5.451 5.145 0.306 RESID 86 (Q): C 179.177 179.177 174.650 4.527 RESID 86 (Q): CA 54.365 54.365 53.926 0.439 RESID 86 (Q): CB 34.650 34.650 32.684 1.966 RESID 86 (Q): H 9.414 9.414 8.747 0.667 RESID 87 (I): N 119.732 119.732 120.915 -1.183 RESID 87 (I): HA 4.634 4.634 4.580 0.054 RESID 87 (I): C 176.507 176.507 176.892 -0.385 RESID 87 (I): CA 63.494 63.494 62.426 1.068 RESID 87 (I): CB 38.268 38.268 37.666 0.603 RESID 87 (I): H 8.863 8.863 8.951 -0.088 RESID 88 (G): N 118.300 118.300 115.032 3.268 RESID 88 (G): C 170.546 170.546 172.124 -1.578 RESID 88 (G): CA 43.391 43.391 44.412 -1.021 RESID 88 (G): H 9.739 9.739 9.232 0.507 RESID 89 (W): N 126.107 126.107 120.875 5.232 RESID 89 (W): HA 4.512 4.512 5.324 -0.812 RESID 89 (W): C 176.074 176.074 175.715 0.359 RESID 89 (W): CA 56.162 56.162 55.148 1.014 RESID 89 (W): CB 30.349 30.349 32.774 -2.425 RESID 89 (W): H 9.872 9.872 8.178 1.694 RESID 90 (G): N 115.792 115.792 108.179 7.613 RESID 90 (G): C 174.246 174.246 173.312 0.934 RESID 90 (G): CA 45.360 45.360 45.240 0.120 RESID 90 (G): H 8.953 8.953 8.486 0.467 RESID 91 (A): N 123.941 123.941 120.882 3.059 RESID 91 (A): HA 4.231 4.231 3.283 0.948 RESID 91 (A): C 178.553 178.553 177.503 1.050 RESID 91 (A): CA 53.493 53.493 52.900 0.593 RESID 91 (A): CB 18.327 18.327 17.634 0.693 RESID 91 (A): H 8.361 8.361 7.186 1.175 RESID 92 (G): N 109.115 109.115 105.916 3.199 RESID 92 (G): C 174.443 174.443 173.933 0.510 RESID 92 (G): CA 45.222 45.222 44.167 1.055 RESID 92 (G): H 8.814 8.814 8.287 0.527 RESID 93 (N): N 114.247 114.247 115.698 -1.451 RESID 93 (N): HA 4.417 4.417 4.911 -0.494 RESID 93 (N): C 172.621 172.621 173.429 -0.808 RESID 93 (N): CA 55.183 55.183 53.811 1.372 RESID 93 (N): CB 36.270 36.270 38.010 -1.740 RESID 93 (N): H 8.623 8.623 8.741 -0.118 RESID 94 (V): N 112.572 112.572 112.121 0.451 RESID 94 (V): HA 5.100 5.100 4.523 0.577 RESID 94 (V): CA 56.702 56.702 58.127 -1.425 RESID 94 (V): CB 34.101 34.101 34.824 -0.723 RESID 94 (V): H 6.953 6.953 7.624 -0.671 RESID 95 (P): HA 4.885 4.885 4.912 -0.026 RESID 95 (P): C 176.117 176.117 175.823 0.294 RESID 95 (P): CA 61.249 61.249 62.004 -0.755 RESID 95 (P): CB 30.763 30.763 32.178 -1.415 RESID 96 (V): N 113.170 113.170 114.961 -1.791 RESID 96 (V): HA 4.724 4.724 4.796 -0.072 RESID 96 (V): C 173.693 173.693 174.702 -1.009 RESID 96 (V): CA 58.947 58.947 59.047 -0.100 RESID 96 (V): CB 37.392 37.392 35.450 1.942 RESID 96 (V): H 8.228 8.228 8.826 -0.598 RESID 97 (V): N 122.149 122.149 122.334 -0.185 RESID 97 (V): HA 4.662 4.662 4.269 0.393 RESID 97 (V): C 174.817 174.817 174.492 0.325 RESID 97 (V): CA 63.524 63.524 63.766 -0.242 RESID 97 (V): CB 31.364 31.364 31.819 -0.455 RESID 97 (V): H 8.900 8.900 8.492 0.408 RESID 98 (L): N 129.879 129.879 128.116 1.763 RESID 98 (L): HA 5.052 5.052 4.984 0.068 RESID 98 (L): CA 52.739 52.739 51.582 1.157 RESID 98 (L): CB 46.171 46.171 46.328 -0.157 RESID 98 (L): H 9.327 9.327 9.137 0.190 RESID 99 (P): HA 4.774 4.774 4.674 0.100 RESID 99 (P): CA 61.511 61.511 62.023 -0.512 RESID 99 (P): CB 30.469 30.469 31.281 -0.812 RESID 100 (P): HA 3.943 3.943 4.688 -0.745 RESID 100 (P): C 177.238 177.238 175.767 1.471 RESID 100 (P): CA 63.927 63.927 63.492 0.435 RESID 100 (P): CB 32.376 32.376 32.131 0.245 RESID 101 (N): N 118.409 118.409 122.781 -4.372 RESID 101 (N): HA 4.476 4.476 4.613 -0.137 RESID 101 (N): C 170.708 170.708 174.152 -3.444 RESID 101 (N): CA 53.024 53.024 53.986 -0.962 RESID 101 (N): CB 37.551 37.551 39.286 -1.735 RESID 101 (N): H 6.971 6.971 8.473 -1.502 RESID 102 (N): N 112.776 112.776 116.747 -3.971 RESID 102 (N): HA 3.787 3.787 4.606 -0.819 RESID 102 (N): C 173.806 173.806 173.164 0.642 RESID 102 (N): CA 54.087 54.087 52.774 1.313 RESID 102 (N): CB 37.185 37.185 39.324 -2.139 RESID 102 (N): H 7.970 7.970 7.769 0.201 RESID 103 (Y): N 119.975 119.975 120.199 -0.224 RESID 103 (Y): HA 4.543 4.543 4.227 0.316 RESID 103 (Y): C 175.661 175.661 175.086 0.575 RESID 103 (Y): CA 57.839 57.839 58.339 -0.500 RESID 103 (Y): CB 38.096 38.096 38.459 -0.363 RESID 103 (Y): H 7.765 7.765 7.366 0.399 RESID 104 (V): N 115.353 115.353 116.249 -0.896 RESID 104 (V): HA 5.177 5.177 4.760 0.417 RESID 104 (V): C 172.244 172.244 173.531 -1.287 RESID 104 (V): CA 57.607 57.607 59.352 -1.745 RESID 104 (V): CB 35.973 35.973 35.205 0.768 RESID 104 (V): H 7.325 7.325 7.587 -0.262 RESID 105 (W): N 118.723 118.723 119.482 -0.759 RESID 105 (W): HA 4.827 4.827 5.098 -0.271 RESID 105 (W): C 175.772 175.772 175.658 0.114 RESID 105 (W): CA 54.765 54.765 55.704 -0.939 RESID 105 (W): CB 32.498 32.498 33.429 -0.931 RESID 105 (W): H 8.835 8.835 8.998 -0.163 RESID 106 (T): N 121.468 121.468 118.678 2.790 RESID 106 (T): HA 4.883 4.883 5.186 -0.303 RESID 106 (T): C 174.459 174.459 174.282 0.177 RESID 106 (T): CA 62.125 62.125 62.681 -0.556 RESID 106 (T): CB 69.467 69.467 69.845 -0.378 RESID 106 (T): H 9.571 9.571 9.200 0.371 RESID 107 (L): N 127.098 127.098 128.379 -1.281 RESID 107 (L): HA 4.822 4.822 4.945 -0.123 RESID 107 (L): C 175.229 175.229 176.203 -0.974 RESID 107 (L): CA 53.582 53.582 53.061 0.521 RESID 107 (L): CB 41.399 41.399 39.942 1.457 RESID 107 (L): H 7.619 7.619 8.242 -0.623 RESID 108 (T): N 119.647 119.647 118.871 0.776 RESID 108 (T): HA 4.386 4.386 4.382 0.004 RESID 108 (T): C 173.286 173.286 173.142 0.144 RESID 108 (T): CA 62.217 62.217 62.413 -0.196 RESID 108 (T): CB 70.076 70.076 69.681 0.395 RESID 108 (T): H 8.068 8.068 7.868 0.200 RESID 109 (L): N 130.409 130.409 128.229 2.180 RESID 109 (L): HA 3.510 3.510 4.580 -1.070 RESID 109 (L): C 175.179 175.179 176.150 -0.971 RESID 109 (L): CA 55.277 55.277 53.169 2.108 RESID 109 (L): CB 40.598 40.598 44.244 -3.646 RESID 109 (L): H 8.900 8.900 8.520 0.380 RESID 110 (T): N 120.205 120.205 116.356 3.849 RESID 110 (T): HA 4.894 4.894 4.698 0.196 RESID 110 (T): C 176.376 176.376 174.902 1.474 RESID 110 (T): CA 60.103 60.103 60.878 -0.775 RESID 110 (T): CB 72.953 72.953 70.734 2.219 RESID 110 (T): H 7.665 7.665 8.372 -0.707 RESID 111 (S): N 117.022 117.022 113.475 3.547 RESID 111 (S): HA 4.190 4.190 4.253 -0.063 RESID 111 (S): C 174.720 174.720 174.887 -0.167 RESID 111 (S): CA 60.745 60.745 59.856 0.889 RESID 111 (S): CB 62.659 62.659 62.913 -0.255 RESID 111 (S): H 9.133 9.133 8.549 0.584 RESID 112 (G): N 107.314 107.314 106.334 0.980 RESID 112 (G): C 172.942 172.942 173.071 -0.129 RESID 112 (G): CA 44.142 44.142 44.555 -0.413 RESID 112 (G): H 8.239 8.239 7.367 0.872 RESID 113 (G): N 105.588 105.588 106.676 -1.088 RESID 113 (G): C 175.795 175.795 172.146 3.649 RESID 113 (G): CA 42.724 42.724 45.122 -2.398 RESID 113 (G): H 7.433 7.433 7.425 0.008 RESID 114 (Y): N 121.585 121.585 119.344 2.241 RESID 114 (Y): HA 4.842 4.842 5.075 -0.233 RESID 114 (Y): C 175.587 175.587 175.497 0.090 RESID 114 (Y): CA 61.238 61.238 58.380 2.858 RESID 114 (Y): CB 38.793 38.793 40.642 -1.849 RESID 114 (Y): H 9.691 9.691 8.378 1.313 RESID 115 (N): N 123.303 123.303 116.836 6.467 RESID 115 (N): HA 5.075 5.075 5.228 -0.152 RESID 115 (N): C 174.239 174.239 173.188 1.051 RESID 115 (N): CA 51.065 51.065 52.869 -1.804 RESID 115 (N): CB 40.542 40.542 43.193 -2.651 RESID 115 (N): H 9.363 9.363 8.921 0.442 RESID 116 (I): N 130.562 130.562 120.488 10.074 RESID 116 (I): HA 4.236 4.236 4.624 -0.388 RESID 116 (I): C 173.936 173.936 174.048 -0.112 RESID 116 (I): CA 62.066 62.066 59.903 2.163 RESID 116 (I): CB 37.326 37.326 39.465 -2.139 RESID 116 (I): H 9.468 9.468 8.538 0.930 RESID 117 (Q): N 121.811 121.811 124.319 -2.508 RESID 117 (Q): HA 5.870 5.870 4.822 1.048 RESID 117 (Q): C 177.747 177.747 174.686 3.061 RESID 117 (Q): CA 53.156 53.156 53.672 -0.516 RESID 117 (Q): CB 37.420 37.420 33.806 3.614 RESID 117 (Q): H 8.836 8.836 8.310 0.526 RESID 118 (D): N 116.489 116.489 120.698 -4.209 RESID 118 (D): HA 4.827 4.827 4.344 0.483 RESID 118 (D): C 178.434 178.434 177.498 0.936 RESID 118 (D): CA 54.701 54.701 54.516 0.185 RESID 118 (D): CB 39.993 39.993 41.106 -1.113 RESID 118 (D): H 9.492 9.492 8.309 1.183 RESID 119 (G): N 113.761 113.761 104.886 8.875 RESID 119 (G): C 174.130 174.130 174.676 -0.546 RESID 119 (G): CA 46.711 46.711 46.036 0.675 RESID 119 (G): H 10.193 10.193 8.686 1.507 RESID 120 (K): N 114.165 114.165 117.616 -3.451 RESID 120 (K): HA 4.346 4.346 4.405 -0.059 RESID 120 (K): C 175.032 175.032 175.894 -0.862 RESID 120 (K): CA 55.737 55.737 54.905 0.832 RESID 120 (K): CB 32.698 32.698 33.122 -0.424 RESID 120 (K): H 6.552 6.552 8.029 -1.477 RESID 121 (R): N 116.377 116.377 117.136 -0.759 RESID 121 (R): HA 3.562 3.562 4.111 -0.549 RESID 121 (R): C 175.048 175.048 176.998 -1.950 RESID 121 (R): CA 58.164 58.164 57.215 0.949 RESID 121 (R): CB 26.672 26.672 27.186 -0.514 RESID 121 (R): H 7.608 7.608 7.939 -0.331 RESID 122 (T): N 113.874 113.874 110.609 3.265 RESID 122 (T): HA 4.518 4.518 4.123 0.395 RESID 122 (T): C 175.283 175.283 174.659 0.624 RESID 122 (T): CA 62.744 62.744 64.458 -1.714 RESID 122 (T): CB 71.739 71.739 69.571 2.168 RESID 122 (T): H 11.293 11.293 8.303 2.990 RESID 123 (V): N 118.928 118.928 113.521 5.407 RESID 123 (V): HA 4.786 4.786 4.829 -0.043 RESID 123 (V): C 174.592 174.592 173.652 0.940 RESID 123 (V): CA 60.369 60.369 59.557 0.812 RESID 123 (V): CB 37.229 37.229 34.945 2.284 RESID 123 (V): H 8.265 8.265 8.214 0.051 RESID 124 (S): N 112.714 112.714 113.883 -1.169 RESID 124 (S): HA 5.812 5.812 5.120 0.692 RESID 124 (S): C 175.334 175.334 173.360 1.974 RESID 124 (S): CA 57.979 57.979 57.168 0.811 RESID 124 (S): CB 67.321 67.321 66.263 1.058 RESID 124 (S): H 9.127 9.127 8.807 0.320 RESID 125 (W): N 125.209 125.209 125.665 -0.456 RESID 125 (W): HA 5.627 5.627 5.153 0.474 RESID 125 (W): C 178.008 178.008 177.346 0.662 RESID 125 (W): CA 55.392 55.392 56.245 -0.853 RESID 125 (W): CB 29.926 29.926 28.538 1.388 RESID 125 (W): H 8.887 8.887 8.581 0.306 RESID 126 (S): N 119.520 119.520 115.066 4.454 RESID 126 (S): HA 5.432 5.432 5.527 -0.095 RESID 126 (S): C 171.577 171.577 172.884 -1.307 RESID 126 (S): CA 58.607 58.607 57.083 1.524 RESID 126 (S): CB 66.261 66.261 66.531 -0.270 RESID 126 (S): H 9.869 9.869 9.329 0.540 RESID 127 (L): N 113.677 113.677 117.879 -4.202 RESID 127 (L): HA 5.130 5.130 4.648 0.482 RESID 127 (L): C 176.487 176.487 175.422 1.065 RESID 127 (L): CA 52.512 52.512 53.711 -1.199 RESID 127 (L): CB 43.580 43.580 45.620 -2.040 RESID 127 (L): H 6.534 6.534 8.014 -1.480 RESID 128 (N): N 121.694 121.694 116.960 4.734 RESID 128 (N): HA 4.660 4.660 4.847 -0.187 RESID 128 (N): C 175.425 175.425 175.288 0.137 RESID 128 (N): CA 55.952 55.952 54.035 1.917 RESID 128 (N): CB 39.232 39.232 40.706 -1.474 RESID 128 (N): H 8.680 8.680 9.193 -0.513 RESID 129 (N): N 118.808 118.808 117.487 1.321 RESID 129 (N): HA 4.986 4.986 4.866 0.120 RESID 129 (N): C 175.767 175.767 174.858 0.909 RESID 129 (N): CA 54.061 54.061 52.972 1.089 RESID 129 (N): CB 41.171 41.171 40.420 0.751 RESID 129 (N): H 10.684 10.684 8.674 2.010 RESID 130 (A): N 127.747 127.747 122.245 5.502 RESID 130 (A): HA 3.556 3.556 3.980 -0.424 RESID 130 (A): C 172.520 172.520 175.800 -3.280 RESID 130 (A): CA 52.587 52.587 53.455 -0.868 RESID 130 (A): CB 16.178 16.178 17.195 -1.017 RESID 130 (A): H 10.346 10.346 7.950 2.396 RESID 131 (T): N 105.530 105.530 108.366 -2.836 RESID 131 (T): HA 4.446 4.446 4.629 -0.183 RESID 131 (T): C 173.606 173.606 173.972 -0.366 RESID 131 (T): CA 58.311 58.311 59.484 -1.173 RESID 131 (T): CB 71.614 71.614 71.400 0.214 RESID 131 (T): H 7.048 7.048 7.316 -0.268 RESID 132 (A): N 121.772 121.772 124.459 -2.687 RESID 132 (A): HA 3.730 3.730 4.049 -0.319 RESID 132 (A): C 178.759 178.759 178.520 0.239 RESID 132 (A): CA 54.238 54.238 52.897 1.341 RESID 132 (A): CB 18.371 18.371 18.858 -0.487 RESID 132 (A): H 8.932 8.932 8.609 0.323 RESID 133 (G): N 113.923 113.923 111.224 2.699 RESID 133 (G): C 173.425 173.425 174.294 -0.869 RESID 133 (G): CA 45.223 45.223 44.895 0.328 RESID 133 (G): H 8.961 8.961 8.913 0.048 RESID 134 (E): N 123.206 123.206 122.111 1.095 RESID 134 (E): HA 3.954 3.954 4.306 -0.352 RESID 134 (E): C 176.144 176.144 176.082 0.062 RESID 134 (E): CA 57.261 57.261 55.956 1.305 RESID 134 (E): CB 31.079 31.079 30.765 0.314 RESID 134 (E): H 7.582 7.582 7.601 -0.019 RESID 135 (E): N 121.970 121.970 126.400 -4.430 RESID 135 (E): HA 4.319 4.319 4.365 -0.046 RESID 135 (E): C 175.674 175.674 176.411 -0.737 RESID 135 (E): CA 55.936 55.936 56.373 -0.437 RESID 135 (E): CB 28.741 28.741 30.116 -1.375 RESID 135 (E): H 8.257 8.257 8.657 -0.400 RESID 136 (V): N 123.620 123.620 125.789 -2.169 RESID 136 (V): HA 3.692 3.692 3.872 -0.180 RESID 136 (V): C 173.701 173.701 175.030 -1.329 RESID 136 (V): CA 63.687 63.687 63.351 0.336 RESID 136 (V): CB 31.940 31.940 32.414 -0.474 RESID 136 (V): H 7.217 7.217 7.914 -0.697 RESID 137 (S): N 118.884 118.884 121.084 -2.200 RESID 137 (S): HA 4.893 4.893 4.878 0.015 RESID 137 (S): C 173.718 173.718 173.229 0.489 RESID 137 (S): CA 57.808 57.808 56.896 0.912 RESID 137 (S): CB 64.943 64.943 66.698 -1.755 RESID 137 (S): H 8.474 8.474 8.690 -0.216 RESID 138 (I): N 124.104 124.104 120.535 3.569 RESID 138 (I): HA 4.133 4.133 5.022 -0.889 RESID 138 (I): C 176.077 176.077 175.835 0.242 RESID 138 (I): CA 61.039 61.039 59.913 1.125 RESID 138 (I): CB 38.718 38.718 41.556 -2.837 RESID 138 (I): H 7.932 7.932 8.547 -0.615 RESID 139 (G): N 115.613 115.613 112.439 3.174 RESID 139 (G): C 171.871 171.871 172.190 -0.319 RESID 139 (G): CA 47.216 47.216 45.413 1.804 RESID 139 (G): H 8.505 8.505 8.842 -0.337 RESID 140 (A): N 128.898 128.898 121.821 7.077 RESID 140 (A): HA 4.372 4.372 4.394 -0.022 RESID 140 (A): C 177.939 177.939 177.323 0.616 RESID 140 (A): CA 52.665 52.665 52.284 0.381 RESID 140 (A): CB 19.190 19.190 19.501 -0.311 RESID 140 (A): H 8.520 8.520 8.257 0.263 RESID 141 (D): N 120.771 120.771 120.442 0.329 RESID 141 (D): HA 4.580 4.580 4.406 0.174 RESID 141 (D): C 175.295 175.295 175.410 -0.115 RESID 141 (D): CA 53.658 53.658 55.227 -1.569 RESID 141 (D): CB 40.514 40.514 41.377 -0.863 RESID 141 (D): H 8.516 8.516 8.426 0.090 RESID 142 (A): N 125.510 125.510 124.420 1.090 RESID 142 (A): HA 4.488 4.488 4.596 -0.108 RESID 142 (A): C 177.697 177.697 176.181 1.516 RESID 142 (A): CA 51.905 51.905 51.610 0.295 RESID 142 (A): CB 21.518 21.518 21.577 -0.059 RESID 142 (A): H 7.859 7.859 8.394 -0.535 RESID 143 (T): N 118.345 118.345 113.019 5.326 RESID 143 (T): HA 3.700 3.700 4.349 -0.649 RESID 143 (T): C 175.422 175.422 175.190 0.232 RESID 143 (T): CA 64.609 64.609 63.505 1.105 RESID 143 (T): CB 69.243 69.243 69.381 -0.138 RESID 143 (T): H 8.256 8.256 8.565 -0.309 RESID 144 (F): N 118.570 118.570 116.710 1.860 RESID 144 (F): HA 4.318 4.318 4.867 -0.549 RESID 144 (F): C 176.217 176.217 174.255 1.962 RESID 144 (F): CA 61.381 61.381 57.992 3.389 RESID 144 (F): CB 39.462 39.462 39.706 -0.244 RESID 144 (F): H 8.717 8.717 7.802 0.915 RESID 145 (S): N 113.661 113.661 111.401 2.260 RESID 145 (S): HA 4.850 4.850 4.285 0.565 RESID 145 (S): C 176.622 176.622 173.832 2.790 RESID 145 (S): CA 59.453 59.453 57.726 1.727 RESID 145 (S): CB 62.390 62.390 64.336 -1.946 RESID 145 (S): H 8.676 8.676 7.353 1.323 RESID 146 (G): N 109.232 109.232 108.732 0.500 RESID 146 (G): C 174.279 174.279 172.870 1.409 RESID 146 (G): CA 44.879 44.879 44.437 0.442 RESID 146 (G): H 7.458 7.458 8.002 -0.544 RESID 147 (R): N 123.018 123.018 120.417 2.601 RESID 147 (R): HA 5.432 5.432 4.674 0.758 RESID 147 (R): C 173.815 173.815 173.746 0.069 RESID 147 (R): CA 52.273 52.273 55.090 -2.817 RESID 147 (R): CB 32.740 32.740 33.513 -0.773 RESID 147 (R): H 7.569 7.569 7.205 0.364 RESID 148 (W): N 118.416 118.416 122.150 -3.734 RESID 148 (W): HA 4.831 4.831 5.327 -0.496 RESID 148 (W): C 174.346 174.346 174.714 -0.368 RESID 148 (W): CA 55.649 55.649 56.495 -0.846 RESID 148 (W): CB 31.991 31.991 33.286 -1.295 RESID 148 (W): H 8.710 8.710 9.183 -0.473 RESID 149 (V): N 125.860 125.860 118.009 7.851 RESID 149 (V): HA 4.119 4.119 4.463 -0.344 RESID 149 (V): C 173.558 173.558 173.990 -0.432 RESID 149 (V): CA 61.708 61.708 61.061 0.647 RESID 149 (V): CB 32.459 32.459 35.509 -3.050 RESID 149 (V): H 9.694 9.694 8.938 0.756 RESID 150 (I): N 125.094 125.094 124.200 0.894 RESID 150 (I): HA 4.834 4.834 5.071 -0.237 RESID 150 (I): C 175.551 175.551 175.289 0.262 RESID 150 (I): CA 60.985 60.985 59.525 1.460 RESID 150 (I): CB 38.754 38.754 41.521 -2.767 RESID 150 (I): H 7.745 7.745 8.405 -0.660 RESID 151 (E): N 126.812 126.812 124.384 2.428 RESID 151 (E): HA 4.865 4.865 4.892 -0.027 RESID 151 (E): C 174.295 174.295 174.555 -0.260 RESID 151 (E): CA 54.687 54.687 54.529 0.158 RESID 151 (E): CB 33.871 33.871 34.618 -0.747 RESID 151 (E): H 8.929 8.929 8.868 0.061 RESID 152 (K): N 126.748 126.748 123.742 3.006 RESID 152 (K): HA 3.836 3.836 4.102 -0.266 RESID 152 (K): C 176.297 176.297 175.769 0.528 RESID 152 (K): CA 57.492 57.492 55.658 1.833 RESID 152 (K): CB 33.304 33.304 33.019 0.285 RESID 152 (K): H 8.661 8.661 8.479 0.182 N HA C CA CB H RESID 3 (H): 1.970 ----- ----- -0.375 -1.661 0.120 RESID 4 (H): 2.440 -0.087 ----- -0.171 -1.166 0.324 RESID 6 (H): ----- ----- ----- ----- -1.133 ----- RESID 10 (H): ----- ----- -0.856 -1.448 0.198 ----- RESID 11 (S): 6.726 0.983 0.823 -0.197 1.924 0.570 RESID 12 (G): 4.021 ----- -0.447 0.167 ----- -0.036 RESID 13 (D): 2.088 0.090 0.117 -0.758 0.307 -0.400 RESID 14 (S): 2.761 -0.133 ----- 0.817 -1.431 0.707 RESID 15 (P): ----- 0.035 0.483 0.063 0.132 ----- RESID 16 (A): -0.035 -0.141 0.654 0.181 0.084 -0.194 RESID 17 (V): 1.230 -0.064 0.550 0.542 0.627 0.376 RESID 18 (T): 3.418 -0.226 0.678 0.375 0.179 0.169 RESID 19 (L): 2.374 -0.438 -0.224 1.540 -0.456 -0.350 RESID 20 (S): -2.164 -0.070 0.243 -0.749 0.217 -1.222 RESID 21 (A): 0.823 -0.268 0.159 1.304 0.813 0.426 RESID 22 (G): -2.733 ----- -1.240 0.312 ----- -0.191 RESID 23 (N): 1.592 0.196 0.598 -1.209 -1.040 -0.304 RESID 24 (Y): 1.211 -0.128 1.188 1.049 0.078 0.795 RESID 25 (I): 2.637 0.055 0.945 0.806 -0.446 0.029 RESID 26 (I): 1.678 -0.215 0.042 0.249 0.201 0.529 RESID 27 (Y): -2.107 0.640 0.417 -0.656 0.738 0.241 RESID 28 (N): 1.991 -0.440 -2.113 1.752 1.507 -0.228 RESID 29 (R): -6.150 -0.242 -3.796 0.400 0.033 -0.708 RESID 30 (V): 4.415 -0.133 0.397 -0.058 -1.649 1.395 RESID 31 (L): 8.733 0.545 3.304 -2.432 5.131 1.116 RESID 32 (S): 2.981 0.296 ----- 2.407 -3.202 1.257 RESID 33 (P): ----- -0.433 -2.011 0.567 -3.205 ----- RESID 34 (R): -6.669 0.246 -0.897 -1.389 0.744 -0.375 RESID 35 (G): 3.500 ----- -0.641 2.017 ----- 0.434 RESID 36 (E): -1.778 -0.258 1.482 0.904 -3.246 0.137 RESID 37 (K): 3.209 0.371 0.265 -0.577 0.788 0.129 RESID 38 (L): 2.057 -0.563 -0.593 -0.238 -0.873 1.615 RESID 39 (A): -1.240 -0.058 2.781 0.359 0.329 -0.314 RESID 40 (L): 2.436 -0.329 1.919 1.099 0.691 0.847 RESID 41 (T): 1.467 -0.341 -1.023 1.717 0.846 0.576 RESID 42 (Y): 1.405 0.559 ----- -3.997 -0.402 0.504 RESID 43 (P): ----- 0.066 ----- 0.219 0.293 ----- RESID 44 (G): ----- ----- -1.644 0.689 ----- ----- RESID 45 (R): -3.246 -0.033 1.012 0.163 1.446 -0.837 RESID 46 (Q): 0.448 0.083 0.267 0.511 1.159 0.224 RESID 47 (R): -2.416 -0.538 -1.221 1.494 -0.079 1.175 RESID 48 (T): -0.025 0.179 ----- 0.557 1.099 0.565 RESID 49 (P): ----- -0.269 -1.227 1.304 0.725 ----- RESID 50 (V): 1.519 -0.120 -1.627 1.519 -0.271 0.082 RESID 51 (T): -5.052 0.375 1.674 -2.012 0.298 -1.115 RESID 52 (V): -10.612 0.099 1.424 -1.118 0.739 -0.275 RESID 53 (S): -4.829 ----- ----- ----- -1.002 -0.486 RESID 54 (P): ----- 0.068 1.309 0.105 -0.320 ----- RESID 55 (L): 3.902 0.278 2.019 0.537 1.411 0.715 RESID 56 (D): 0.486 -0.024 0.618 -0.443 -2.615 0.095 RESID 57 (G): -0.778 ----- -0.501 0.336 ----- -0.272 RESID 58 (S): 1.227 -0.151 1.245 0.783 -0.388 0.619 RESID 59 (S): 5.509 -0.058 0.968 1.138 0.021 0.227 RESID 60 (E): -1.180 0.087 0.428 2.477 -2.048 0.846 RESID 61 (Q): 1.095 0.129 -2.503 -1.066 -3.772 -0.183 RESID 62 (A): -0.655 0.639 1.026 -0.954 0.364 -0.589 RESID 63 (W): 3.925 -0.597 -1.455 -0.043 -1.576 0.418 RESID 64 (I): 7.900 -0.643 2.939 1.437 -1.546 0.984 RESID 65 (L): 9.534 0.167 1.089 0.662 -2.278 0.333 RESID 66 (R): -1.729 -0.140 -0.025 0.171 -1.162 -0.453 RESID 67 (S): 1.551 -0.585 0.803 -0.745 -0.986 -0.321 RESID 68 (Y): 4.404 -0.092 0.147 0.593 -2.567 0.325 RESID 69 (D): -2.132 -0.070 1.003 -0.691 -1.785 -0.912 RESID 70 (S): 4.935 -0.222 2.261 1.628 -1.454 0.169 RESID 71 (N): 1.762 -0.297 -0.409 1.759 -0.427 -0.334 RESID 72 (S): -3.080 -0.057 0.265 -0.582 0.027 -1.184 RESID 73 (N): -0.402 0.095 -0.449 0.111 -0.421 -0.672 RESID 74 (T): -5.026 0.168 3.361 -1.519 1.975 0.363 RESID 75 (W): 3.103 -0.164 0.659 0.992 -0.440 0.081 RESID 76 (T): -1.301 0.135 1.193 0.171 -0.264 -0.037 RESID 77 (I): -1.773 -0.178 1.265 1.357 -0.538 0.156 RESID 78 (S): 0.909 0.338 ----- 0.023 -0.022 0.692 RESID 79 (P): ----- -0.325 0.742 0.634 -1.487 ----- RESID 80 (V): -1.896 -0.104 0.371 0.900 0.290 -1.114 RESID 81 (G): -0.855 ----- 0.612 -0.085 ----- 1.399 RESID 82 (S): -3.702 -0.225 ----- -0.176 -1.025 -0.286 RESID 83 (P): ----- -0.163 -1.122 1.204 0.885 ----- RESID 84 (N): 0.396 0.422 0.659 -1.283 0.790 -0.071 RESID 85 (S): 1.464 -0.161 0.889 1.930 0.060 0.356 RESID 86 (Q): 0.027 0.306 4.527 0.439 1.966 0.667 RESID 87 (I): -1.183 0.054 -0.385 1.068 0.603 -0.088 RESID 88 (G): 3.268 ----- -1.578 -1.021 ----- 0.507 RESID 89 (W): 5.232 -0.812 0.359 1.014 -2.425 1.694 RESID 90 (G): 7.613 ----- 0.934 0.120 ----- 0.467 RESID 91 (A): 3.059 0.948 1.050 0.593 0.693 1.175 RESID 92 (G): 3.199 ----- 0.510 1.055 ----- 0.527 RESID 93 (N): -1.451 -0.494 -0.808 1.372 -1.740 -0.118 RESID 94 (V): 0.451 0.577 ----- -1.425 -0.723 -0.671 RESID 95 (P): ----- -0.026 0.294 -0.755 -1.415 ----- RESID 96 (V): -1.791 -0.072 -1.009 -0.100 1.942 -0.598 RESID 97 (V): -0.185 0.393 0.325 -0.242 -0.455 0.408 RESID 98 (L): 1.763 0.068 ----- 1.157 -0.157 0.190 RESID 99 (P): ----- 0.100 ----- -0.512 -0.812 ----- RESID 100 (P): ----- -0.745 1.471 0.435 0.245 ----- RESID 101 (N): -4.372 -0.137 -3.444 -0.962 -1.735 -1.502 RESID 102 (N): -3.971 -0.819 0.642 1.313 -2.139 0.201 RESID 103 (Y): -0.224 0.316 0.575 -0.500 -0.363 0.399 RESID 104 (V): -0.896 0.417 -1.287 -1.745 0.768 -0.262 RESID 105 (W): -0.759 -0.271 0.114 -0.939 -0.931 -0.163 RESID 106 (T): 2.790 -0.303 0.177 -0.556 -0.378 0.371 RESID 107 (L): -1.281 -0.123 -0.974 0.521 1.457 -0.623 RESID 108 (T): 0.776 0.004 0.144 -0.196 0.395 0.200 RESID 109 (L): 2.180 -1.070 -0.971 2.108 -3.646 0.380 RESID 110 (T): 3.849 0.196 1.474 -0.775 2.219 -0.707 RESID 111 (S): 3.547 -0.063 -0.167 0.889 -0.255 0.584 RESID 112 (G): 0.980 ----- -0.129 -0.413 ----- 0.872 RESID 113 (G): -1.088 ----- 3.649 -2.398 ----- 0.008 RESID 114 (Y): 2.241 -0.233 0.090 2.858 -1.849 1.313 RESID 115 (N): 6.467 -0.152 1.051 -1.804 -2.651 0.442 RESID 116 (I): 10.074 -0.388 -0.112 2.163 -2.139 0.930 RESID 117 (Q): -2.508 1.048 3.061 -0.516 3.614 0.526 RESID 118 (D): -4.209 0.483 0.936 0.185 -1.113 1.183 RESID 119 (G): 8.875 ----- -0.546 0.675 ----- 1.507 RESID 120 (K): -3.451 -0.059 -0.862 0.832 -0.424 -1.477 RESID 121 (R): -0.759 -0.549 -1.950 0.949 -0.514 -0.331 RESID 122 (T): 3.265 0.395 0.624 -1.714 2.168 2.990 RESID 123 (V): 5.407 -0.043 0.940 0.812 2.284 0.051 RESID 124 (S): -1.169 0.692 1.974 0.811 1.058 0.320 RESID 125 (W): -0.456 0.474 0.662 -0.853 1.388 0.306 RESID 126 (S): 4.454 -0.095 -1.307 1.524 -0.270 0.540 RESID 127 (L): -4.202 0.482 1.065 -1.199 -2.040 -1.480 RESID 128 (N): 4.734 -0.187 0.137 1.917 -1.474 -0.513 RESID 129 (N): 1.321 0.120 0.909 1.089 0.751 2.010 RESID 130 (A): 5.502 -0.424 -3.280 -0.868 -1.017 2.396 RESID 131 (T): -2.836 -0.183 -0.366 -1.173 0.214 -0.268 RESID 132 (A): -2.687 -0.319 0.239 1.341 -0.487 0.323 RESID 133 (G): 2.699 ----- -0.869 0.328 ----- 0.048 RESID 134 (E): 1.095 -0.352 0.062 1.305 0.314 -0.019 RESID 135 (E): -4.430 -0.046 -0.737 -0.437 -1.375 -0.400 RESID 136 (V): -2.169 -0.180 -1.329 0.336 -0.474 -0.697 RESID 137 (S): -2.200 0.015 0.489 0.912 -1.755 -0.216 RESID 138 (I): 3.569 -0.889 0.242 1.125 -2.837 -0.615 RESID 139 (G): 3.174 ----- -0.319 1.804 ----- -0.337 RESID 140 (A): 7.077 -0.022 0.616 0.381 -0.311 0.263 RESID 141 (D): 0.329 0.174 -0.115 -1.569 -0.863 0.090 RESID 142 (A): 1.090 -0.108 1.516 0.295 -0.059 -0.535 RESID 143 (T): 5.326 -0.649 0.232 1.105 -0.138 -0.309 RESID 144 (F): 1.860 -0.549 1.962 3.389 -0.244 0.915 RESID 145 (S): 2.260 0.565 2.790 1.727 -1.946 1.323 RESID 146 (G): 0.500 ----- 1.409 0.442 ----- -0.544 RESID 147 (R): 2.601 0.758 0.069 -2.817 -0.773 0.364 RESID 148 (W): -3.734 -0.496 -0.368 -0.846 -1.295 -0.473 RESID 149 (V): 7.851 -0.344 -0.432 0.647 -3.050 0.756 RESID 150 (I): 0.894 -0.237 0.262 1.460 -2.767 -0.660 RESID 151 (E): 2.428 -0.027 -0.260 0.158 -0.747 0.061 RESID 152 (K): 3.006 -0.266 0.528 1.833 0.285 0.182 DATA CS_STAT_INFO N RMS: 3.624 ppm Count: 134 Average Difference: -0.997 +/- 3.497 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 159 Average Difference: 0.030 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.360 ppm Count: 133 Average Difference: -0.279 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.200 ppm Count: 145 Average Difference: -0.257 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 131 Average Difference: 0.371 +/- 1.442 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 134 Average Difference: -0.162 +/- 0.745 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 107.681 2.234 RESID 2 (G): C 174.091 174.091 174.249 -0.158 RESID 2 (G): CA 45.028 45.028 46.310 -1.282 RESID 2 (G): H 8.434 8.434 8.810 -0.376 RESID 3 (H): N 117.650 117.650 117.533 0.117 RESID 3 (H): CA 55.369 55.369 55.446 -0.077 RESID 3 (H): CB 28.871 28.871 30.230 -1.359 RESID 3 (H): H 8.324 8.324 8.488 -0.164 RESID 4 (H): N 119.132 119.132 117.652 1.480 RESID 4 (H): HA 4.644 4.644 4.719 -0.075 RESID 4 (H): CA 55.337 55.337 56.668 -1.331 RESID 4 (H): CB 29.115 29.115 30.902 -1.787 RESID 4 (H): H 8.502 8.502 8.174 0.328 RESID 6 (H): CB 29.308 29.308 30.267 -0.959 RESID 10 (H): C 174.264 174.264 174.477 -0.213 RESID 10 (H): CA 55.507 55.507 55.468 0.039 RESID 10 (H): CB 29.374 29.374 31.623 -2.249 RESID 11 (S): N 118.350 118.350 114.802 3.548 RESID 11 (S): HA 4.407 4.407 3.797 0.610 RESID 11 (S): C 174.835 174.835 175.394 -0.559 RESID 11 (S): CA 58.711 58.711 58.699 0.012 RESID 11 (S): CB 63.792 63.792 62.673 1.119 RESID 11 (S): H 8.453 8.453 6.611 1.842 RESID 12 (G): N 111.081 111.081 106.820 4.261 RESID 12 (G): C 173.879 173.879 173.801 0.078 RESID 12 (G): CA 45.406 45.406 45.795 -0.389 RESID 12 (G): H 8.459 8.459 8.791 -0.332 RESID 13 (D): N 120.072 120.072 119.661 0.411 RESID 13 (D): HA 4.652 4.652 4.767 -0.115 RESID 13 (D): C 175.977 175.977 174.307 1.670 RESID 13 (D): CA 54.177 54.177 53.209 0.968 RESID 13 (D): CB 41.122 41.122 42.391 -1.269 RESID 13 (D): H 8.159 8.159 7.798 0.361 RESID 14 (S): N 116.998 116.998 117.971 -0.973 RESID 14 (S): HA 4.747 4.747 4.946 -0.199 RESID 14 (S): CA 56.503 56.503 55.919 0.584 RESID 14 (S): CB 63.472 63.472 65.287 -1.815 RESID 14 (S): H 8.224 8.224 8.268 -0.044 RESID 15 (P): HA 4.427 4.427 4.515 -0.088 RESID 15 (P): C 176.373 176.373 175.843 0.530 RESID 15 (P): CA 63.239 63.239 63.288 -0.049 RESID 15 (P): CB 32.142 32.142 32.068 0.074 RESID 16 (A): N 124.265 124.265 123.016 1.249 RESID 16 (A): HA 4.343 4.343 4.457 -0.114 RESID 16 (A): C 177.516 177.516 176.188 1.328 RESID 16 (A): CA 52.409 52.409 52.466 -0.057 RESID 16 (A): CB 19.302 19.302 19.837 -0.535 RESID 16 (A): H 8.302 8.302 8.509 -0.207 RESID 17 (V): N 119.472 119.472 114.225 5.247 RESID 17 (V): HA 4.232 4.232 4.560 -0.328 RESID 17 (V): C 176.267 176.267 174.568 1.699 RESID 17 (V): CA 62.242 62.242 60.685 1.557 RESID 17 (V): CB 32.976 32.976 33.628 -0.652 RESID 17 (V): H 8.045 8.045 7.619 0.426 RESID 18 (T): N 117.998 117.998 115.792 2.206 RESID 18 (T): HA 4.454 4.454 4.616 -0.162 RESID 18 (T): C 174.187 174.187 174.262 -0.075 RESID 18 (T): CA 61.550 61.550 61.121 0.429 RESID 18 (T): CB 70.159 70.159 69.895 0.264 RESID 18 (T): H 8.266 8.266 7.897 0.369 RESID 19 (L): N 125.153 125.153 126.153 -1.000 RESID 19 (L): HA 4.261 4.261 4.233 0.028 RESID 19 (L): C 175.616 175.616 176.315 -0.699 RESID 19 (L): CA 55.426 55.426 55.172 0.254 RESID 19 (L): CB 43.375 43.375 42.010 1.365 RESID 19 (L): H 8.060 8.060 8.634 -0.574 RESID 20 (S): N 114.457 114.457 117.222 -2.765 RESID 20 (S): HA 4.928 4.928 4.878 0.050 RESID 20 (S): C 174.117 174.117 173.664 0.453 RESID 20 (S): CA 56.526 56.526 57.165 -0.639 RESID 20 (S): CB 65.679 65.679 64.664 1.015 RESID 20 (S): H 7.266 7.266 7.900 -0.634 RESID 21 (A): N 125.397 125.397 124.566 0.831 RESID 21 (A): HA 4.684 4.684 4.999 -0.315 RESID 21 (A): C 177.941 177.941 177.289 0.652 RESID 21 (A): CA 53.763 53.763 52.639 1.124 RESID 21 (A): CB 19.209 19.209 18.638 0.571 RESID 21 (A): H 8.984 8.984 8.530 0.454 RESID 22 (G): N 109.452 109.452 112.167 -2.715 RESID 22 (G): C 170.335 170.335 171.557 -1.222 RESID 22 (G): CA 45.362 45.362 45.108 0.254 RESID 22 (G): H 8.405 8.405 8.634 -0.229 RESID 23 (N): N 119.618 119.618 118.055 1.563 RESID 23 (N): HA 5.847 5.847 5.650 0.197 RESID 23 (N): C 175.150 175.150 174.459 0.691 RESID 23 (N): CA 51.790 51.790 52.869 -1.079 RESID 23 (N): CB 38.741 38.741 39.888 -1.147 RESID 23 (N): H 8.086 8.086 8.386 -0.300 RESID 24 (Y): N 120.830 120.830 119.833 0.997 RESID 24 (Y): HA 5.226 5.226 5.385 -0.159 RESID 24 (Y): C 175.585 175.585 174.387 1.198 RESID 24 (Y): CA 58.125 58.125 57.063 1.062 RESID 24 (Y): CB 43.818 43.818 43.746 0.072 RESID 24 (Y): H 9.915 9.915 9.110 0.805 RESID 25 (I): N 116.462 116.462 113.707 2.755 RESID 25 (I): HA 5.042 5.042 4.982 0.060 RESID 25 (I): C 175.136 175.136 174.128 1.008 RESID 25 (I): CA 60.603 60.603 59.705 0.898 RESID 25 (I): CB 41.194 41.194 41.769 -0.575 RESID 25 (I): H 9.211 9.211 9.234 -0.023 RESID 26 (I): N 124.301 124.301 122.393 1.908 RESID 26 (I): HA 4.964 4.964 5.149 -0.185 RESID 26 (I): C 174.761 174.761 174.786 -0.025 RESID 26 (I): CA 60.592 60.592 60.316 0.276 RESID 26 (I): CB 41.053 41.053 40.756 0.297 RESID 26 (I): H 9.545 9.545 9.000 0.545 RESID 27 (Y): N 121.435 121.435 123.912 -2.477 RESID 27 (Y): HA 6.177 6.177 5.438 0.739 RESID 27 (Y): C 173.904 173.904 173.520 0.384 RESID 27 (Y): CA 54.623 54.623 55.131 -0.508 RESID 27 (Y): CB 41.781 41.781 40.888 0.893 RESID 27 (Y): H 9.380 9.380 9.168 0.212 RESID 28 (N): N 122.035 122.035 118.763 3.272 RESID 28 (N): HA 3.764 3.764 4.352 -0.588 RESID 28 (N): C 174.302 174.302 176.658 -2.356 RESID 28 (N): CA 55.126 55.126 52.635 2.491 RESID 28 (N): CB 41.406 41.406 38.814 2.592 RESID 28 (N): H 8.473 8.473 8.422 0.051 RESID 29 (R): N 121.102 121.102 122.415 -1.313 RESID 29 (R): HA 3.844 3.844 4.266 -0.422 RESID 29 (R): C 173.572 173.572 176.798 -3.226 RESID 29 (R): CA 59.310 59.310 57.477 1.833 RESID 29 (R): CB 30.412 30.412 29.825 0.588 RESID 29 (R): H 7.757 7.757 8.533 -0.776 RESID 30 (V): N 118.325 118.325 117.132 1.193 RESID 30 (V): HA 3.929 3.929 3.754 0.175 RESID 30 (V): C 176.163 176.163 176.369 -0.206 RESID 30 (V): CA 62.580 62.580 63.476 -0.896 RESID 30 (V): CB 30.309 30.309 31.955 -1.646 RESID 30 (V): H 8.960 8.960 7.936 1.024 RESID 31 (L): N 125.358 125.358 114.881 10.477 RESID 31 (L): HA 4.467 4.467 4.000 0.467 RESID 31 (L): C 179.102 179.102 175.486 3.616 RESID 31 (L): CA 54.037 54.037 56.199 -2.162 RESID 31 (L): CB 45.624 45.624 41.016 4.608 RESID 31 (L): H 8.840 8.840 8.055 0.785 RESID 32 (S): N 116.871 116.871 113.099 3.772 RESID 32 (S): HA 5.351 5.351 4.967 0.384 RESID 32 (S): CA 57.278 57.278 56.579 0.699 RESID 32 (S): CB 62.111 62.111 65.044 -2.933 RESID 32 (S): H 9.279 9.279 8.246 1.033 RESID 33 (P): HA 3.854 3.854 4.566 -0.712 RESID 33 (P): C 175.113 175.113 177.188 -2.075 RESID 33 (P): CA 65.280 65.280 63.879 1.401 RESID 33 (P): CB 28.497 28.497 31.491 -2.994 RESID 34 (R): N 110.154 110.154 120.284 -10.130 RESID 34 (R): HA 4.466 4.466 4.188 0.278 RESID 34 (R): C 176.792 176.792 177.340 -0.548 RESID 34 (R): CA 54.474 54.474 56.138 -1.664 RESID 34 (R): CB 30.594 30.594 30.337 0.257 RESID 34 (R): H 7.229 7.229 7.787 -0.558 RESID 35 (G): N 110.075 110.075 105.377 4.698 RESID 35 (G): C 173.280 173.280 173.978 -0.698 RESID 35 (G): CA 46.991 46.991 44.909 2.082 RESID 35 (G): H 8.564 8.564 7.710 0.854 RESID 36 (E): N 116.756 116.756 119.332 -2.576 RESID 36 (E): HA 4.340 4.340 4.656 -0.316 RESID 36 (E): C 176.837 176.837 174.882 1.955 RESID 36 (E): CA 54.943 54.943 54.230 0.713 RESID 36 (E): CB 30.163 30.163 32.473 -2.310 RESID 36 (E): H 7.744 7.744 7.853 -0.109 RESID 37 (K): N 123.737 123.737 121.458 2.279 RESID 37 (K): HA 4.401 4.401 4.137 0.264 RESID 37 (K): C 176.061 176.061 175.229 0.832 RESID 37 (K): CA 56.873 56.873 57.483 -0.610 RESID 37 (K): CB 33.647 33.647 32.899 0.748 RESID 37 (K): H 8.646 8.646 8.634 0.012 RESID 38 (L): N 126.529 126.529 123.113 3.416 RESID 38 (L): HA 4.226 4.226 4.790 -0.564 RESID 38 (L): C 174.352 174.352 174.410 -0.058 RESID 38 (L): CA 53.322 53.322 53.971 -0.649 RESID 38 (L): CB 41.666 41.666 44.065 -2.399 RESID 38 (L): H 10.448 10.448 8.689 1.759 RESID 39 (A): N 126.895 126.895 128.652 -1.757 RESID 39 (A): HA 5.227 5.227 5.300 -0.073 RESID 39 (A): C 178.749 178.749 175.424 3.325 RESID 39 (A): CA 50.226 50.226 49.416 0.810 RESID 39 (A): CB 21.509 21.509 22.752 -1.243 RESID 39 (A): H 8.758 8.758 9.057 -0.299 RESID 40 (L): N 126.597 126.597 122.412 4.185 RESID 40 (L): HA 4.337 4.337 4.583 -0.246 RESID 40 (L): C 178.329 178.329 176.582 1.747 RESID 40 (L): CA 56.886 56.886 56.021 0.865 RESID 40 (L): CB 43.309 43.309 42.358 0.951 RESID 40 (L): H 9.642 9.642 8.774 0.868 RESID 41 (T): N 126.452 126.452 125.591 0.861 RESID 41 (T): HA 4.914 4.914 5.206 -0.292 RESID 41 (T): C 172.464 172.464 173.447 -0.983 RESID 41 (T): CA 63.267 63.267 61.556 1.711 RESID 41 (T): CB 71.866 71.866 71.441 0.425 RESID 41 (T): H 9.790 9.790 9.109 0.681 RESID 42 (Y): N 130.518 130.518 128.928 1.590 RESID 42 (Y): HA 5.083 5.083 4.514 0.569 RESID 42 (Y): CA 53.910 53.910 58.312 -4.402 RESID 42 (Y): CB 39.107 39.107 39.493 -0.386 RESID 42 (Y): H 9.413 9.413 9.008 0.405 RESID 43 (P): HA 4.461 4.461 4.415 0.046 RESID 43 (P): CA 63.438 63.438 62.970 0.468 RESID 43 (P): CB 32.675 32.675 32.740 -0.065 RESID 44 (G): C 171.689 171.689 173.627 -1.938 RESID 44 (G): CA 45.669 45.669 44.737 0.932 RESID 45 (R): N 113.951 113.951 116.820 -2.869 RESID 45 (R): HA 4.557 4.557 4.598 -0.041 RESID 45 (R): C 175.167 175.167 174.120 1.047 RESID 45 (R): CA 54.144 54.144 54.416 -0.272 RESID 45 (R): CB 33.350 33.350 31.468 1.881 RESID 45 (R): H 6.426 6.426 7.185 -0.759 RESID 46 (Q): N 119.093 119.093 119.474 -0.381 RESID 46 (Q): HA 4.423 4.423 4.301 0.122 RESID 46 (Q): C 177.310 177.310 176.646 0.664 RESID 46 (Q): CA 56.636 56.636 55.886 0.750 RESID 46 (Q): CB 30.478 30.478 29.403 1.075 RESID 46 (Q): H 8.684 8.684 8.257 0.427 RESID 47 (R): N 113.762 113.762 116.571 -2.809 RESID 47 (R): HA 3.511 3.511 3.919 -0.408 RESID 47 (R): C 174.095 174.095 175.297 -1.202 RESID 47 (R): CA 58.815 58.815 57.076 1.739 RESID 47 (R): CB 27.785 27.785 27.590 0.195 RESID 47 (R): H 9.748 9.748 8.784 0.964 RESID 48 (T): N 114.684 114.684 110.367 4.317 RESID 48 (T): HA 4.906 4.906 4.871 0.035 RESID 48 (T): CA 60.152 60.152 58.618 1.534 RESID 48 (T): CB 72.019 72.019 70.680 1.339 RESID 48 (T): H 8.141 8.141 7.605 0.536 RESID 49 (P): HA 4.342 4.342 4.766 -0.424 RESID 49 (P): C 175.445 175.445 177.014 -1.569 RESID 49 (P): CA 64.097 64.097 62.370 1.727 RESID 49 (P): CB 32.827 32.827 32.157 0.670 RESID 50 (V): N 123.235 123.235 122.864 0.371 RESID 50 (V): HA 3.916 3.916 3.911 0.005 RESID 50 (V): C 174.498 174.498 176.319 -1.821 RESID 50 (V): CA 64.022 64.022 64.102 -0.080 RESID 50 (V): CB 32.277 32.277 31.795 0.482 RESID 50 (V): H 8.185 8.185 8.278 -0.093 RESID 51 (T): N 113.767 113.767 121.737 -7.970 RESID 51 (T): HA 5.340 5.340 4.734 0.606 RESID 51 (T): C 174.791 174.791 173.238 1.553 RESID 51 (T): CA 59.203 59.203 61.080 -1.877 RESID 51 (T): CB 72.699 72.699 71.702 0.997 RESID 51 (T): H 7.049 7.049 8.205 -1.156 RESID 52 (V): N 107.297 107.297 116.811 -9.514 RESID 52 (V): HA 5.502 5.502 5.431 0.071 RESID 52 (V): C 175.630 175.630 174.018 1.612 RESID 52 (V): CA 58.533 58.533 59.638 -1.105 RESID 52 (V): CB 34.843 34.843 34.995 -0.152 RESID 52 (V): H 8.051 8.051 8.078 -0.027 RESID 53 (S): N 114.419 114.419 117.194 -2.775 RESID 53 (S): CB 64.703 64.703 65.900 -1.197 RESID 53 (S): H 8.648 8.648 8.914 -0.266 RESID 54 (P): HA 4.757 4.757 4.531 0.226 RESID 54 (P): C 177.708 177.708 176.040 1.668 RESID 54 (P): CA 63.398 63.398 63.195 0.203 RESID 54 (P): CB 31.916 31.916 32.128 -0.212 RESID 55 (L): N 128.615 128.615 124.612 4.003 RESID 55 (L): HA 4.486 4.486 4.222 0.264 RESID 55 (L): C 178.618 178.618 176.162 2.456 RESID 55 (L): CA 56.290 56.290 55.640 0.650 RESID 55 (L): CB 43.540 43.540 41.783 1.757 RESID 55 (L): H 8.680 8.680 8.394 0.286 RESID 56 (D): N 126.056 126.056 125.157 0.899 RESID 56 (D): HA 4.725 4.725 4.768 -0.043 RESID 56 (D): C 177.449 177.449 176.549 0.900 RESID 56 (D): CA 53.278 53.278 53.747 -0.469 RESID 56 (D): CB 41.006 41.006 43.848 -2.842 RESID 56 (D): H 9.686 9.686 9.464 0.222 RESID 57 (G): N 109.161 109.161 109.470 -0.309 RESID 57 (G): C 174.411 174.411 174.933 -0.522 RESID 57 (G): CA 46.036 46.036 45.915 0.121 RESID 57 (G): H 8.138 8.138 8.040 0.098 RESID 58 (S): N 116.057 116.057 114.632 1.425 RESID 58 (S): HA 4.311 4.311 4.453 -0.142 RESID 58 (S): C 177.216 177.216 175.783 1.433 RESID 58 (S): CA 58.466 58.466 57.755 0.711 RESID 58 (S): CB 64.620 64.620 65.028 -0.408 RESID 58 (S): H 8.162 8.162 7.634 0.528 RESID 59 (S): N 119.805 119.805 115.963 3.842 RESID 59 (S): HA 4.041 4.041 4.072 -0.031 RESID 59 (S): C 176.656 176.656 175.525 1.131 RESID 59 (S): CA 61.602 61.602 60.915 0.687 RESID 59 (S): CB 62.661 62.661 62.837 -0.176 RESID 59 (S): H 9.019 9.019 8.781 0.238 RESID 60 (E): N 118.614 118.614 118.568 0.046 RESID 60 (E): HA 4.241 4.241 4.129 0.112 RESID 60 (E): C 177.218 177.218 176.609 0.609 RESID 60 (E): CA 59.511 59.511 56.903 2.608 RESID 60 (E): CB 27.719 27.719 29.658 -1.939 RESID 60 (E): H 8.519 8.519 7.660 0.859 RESID 61 (Q): N 118.739 118.739 117.801 0.938 RESID 61 (Q): HA 5.161 5.161 5.038 0.123 RESID 61 (Q): C 173.161 173.161 175.719 -2.558 RESID 61 (Q): CA 54.258 54.258 55.338 -1.080 RESID 61 (Q): CB 27.939 27.939 31.642 -3.703 RESID 61 (Q): H 7.666 7.666 7.878 -0.212 RESID 62 (A): N 122.479 122.479 123.156 -0.677 RESID 62 (A): HA 5.068 5.068 4.417 0.651 RESID 62 (A): C 176.567 176.567 175.643 0.924 RESID 62 (A): CA 51.141 51.141 52.207 -1.066 RESID 62 (A): CB 20.693 20.693 20.253 0.440 RESID 62 (A): H 7.228 7.228 7.814 -0.586 RESID 63 (W): N 124.886 124.886 121.547 3.339 RESID 63 (W): HA 4.960 4.960 5.476 -0.516 RESID 63 (W): C 174.271 174.271 175.665 -1.394 RESID 63 (W): CA 55.876 55.876 55.985 -0.109 RESID 63 (W): CB 32.019 32.019 33.572 -1.553 RESID 63 (W): H 9.568 9.568 9.104 0.464 RESID 64 (I): N 122.573 122.573 114.826 7.747 RESID 64 (I): HA 4.716 4.716 5.345 -0.629 RESID 64 (I): C 177.143 177.143 174.202 2.941 RESID 64 (I): CA 61.031 61.031 59.597 1.434 RESID 64 (I): CB 40.329 40.329 41.995 -1.666 RESID 64 (I): H 10.260 10.260 9.316 0.944 RESID 65 (L): N 132.354 132.354 123.266 9.088 RESID 65 (L): HA 5.500 5.500 5.427 0.073 RESID 65 (L): C 177.014 177.014 176.020 0.994 RESID 65 (L): CA 54.239 54.239 53.427 0.812 RESID 65 (L): CB 42.436 42.436 44.718 -2.282 RESID 65 (L): H 9.424 9.424 9.147 0.277 RESID 66 (R): N 120.491 120.491 121.844 -1.353 RESID 66 (R): HA 4.870 4.870 5.033 -0.163 RESID 66 (R): C 175.205 175.205 175.185 0.020 RESID 66 (R): CA 54.930 54.930 53.671 1.259 RESID 66 (R): CB 32.930 32.930 33.898 -0.968 RESID 66 (R): H 8.395 8.395 8.640 -0.245 RESID 67 (S): N 119.783 119.783 118.924 0.859 RESID 67 (S): HA 3.068 3.068 3.825 -0.757 RESID 67 (S): C 174.554 174.554 173.832 0.722 RESID 67 (S): CA 58.564 58.564 59.036 -0.472 RESID 67 (S): CB 62.516 62.516 63.388 -0.872 RESID 67 (S): H 8.571 8.571 8.827 -0.256 RESID 68 (Y): N 130.761 130.761 125.935 4.826 RESID 68 (Y): HA 4.442 4.442 4.636 -0.194 RESID 68 (Y): C 174.497 174.497 174.501 -0.004 RESID 68 (Y): CA 59.703 59.703 58.533 1.170 RESID 68 (Y): CB 39.136 39.136 41.190 -2.054 RESID 68 (Y): H 8.524 8.524 8.277 0.247 RESID 69 (D): N 116.748 116.748 117.668 -0.920 RESID 69 (D): HA 4.585 4.585 4.650 -0.065 RESID 69 (D): C 176.343 176.343 174.993 1.350 RESID 69 (D): CA 52.870 52.870 53.559 -0.689 RESID 69 (D): CB 41.874 41.874 43.532 -1.658 RESID 69 (D): H 6.988 6.988 7.616 -0.628 RESID 70 (S): N 123.125 123.125 117.998 5.127 RESID 70 (S): HA 4.256 4.256 4.518 -0.262 RESID 70 (S): C 177.052 177.052 174.515 2.537 RESID 70 (S): CA 60.839 60.839 59.080 1.759 RESID 70 (S): CB 62.553 62.553 64.032 -1.479 RESID 70 (S): H 8.754 8.754 8.555 0.199 RESID 71 (N): N 119.889 119.889 118.116 1.773 RESID 71 (N): HA 4.536 4.536 4.810 -0.274 RESID 71 (N): C 176.267 176.267 176.664 -0.397 RESID 71 (N): CA 55.799 55.799 54.095 1.704 RESID 71 (N): CB 38.577 38.577 39.115 -0.538 RESID 71 (N): H 8.314 8.314 8.597 -0.283 RESID 72 (S): N 112.068 112.068 114.860 -2.792 RESID 72 (S): HA 4.540 4.540 4.538 0.002 RESID 72 (S): C 173.732 173.732 174.018 -0.286 RESID 72 (S): CA 57.751 57.751 57.891 -0.140 RESID 72 (S): CB 63.985 63.985 63.668 0.317 RESID 72 (S): H 7.520 7.520 8.728 -1.208 RESID 73 (N): N 117.412 117.412 118.684 -1.272 RESID 73 (N): HA 4.476 4.476 4.352 0.124 RESID 73 (N): C 173.430 173.430 173.616 -0.186 RESID 73 (N): CA 54.537 54.537 54.134 0.403 RESID 73 (N): CB 37.089 37.089 37.055 0.034 RESID 73 (N): H 7.881 7.881 8.696 -0.815 RESID 74 (T): N 103.610 103.610 108.910 -5.300 RESID 74 (T): HA 5.507 5.507 5.304 0.203 RESID 74 (T): C 177.237 177.237 173.872 3.365 RESID 74 (T): CA 59.633 59.633 61.184 -1.551 RESID 74 (T): CB 72.103 72.103 70.294 1.808 RESID 74 (T): H 7.727 7.727 7.359 0.368 RESID 75 (W): N 124.666 124.666 122.813 1.853 RESID 75 (W): HA 5.170 5.170 5.276 -0.106 RESID 75 (W): C 176.062 176.062 175.394 0.668 RESID 75 (W): CA 57.663 57.663 56.432 1.231 RESID 75 (W): CB 33.213 33.213 33.865 -0.652 RESID 75 (W): H 9.409 9.409 9.320 0.089 RESID 76 (T): N 110.767 110.767 112.051 -1.284 RESID 76 (T): HA 5.092 5.092 4.968 0.123 RESID 76 (T): C 174.551 174.551 173.467 1.084 RESID 76 (T): CA 60.584 60.584 60.361 0.223 RESID 76 (T): CB 71.472 71.472 71.882 -0.410 RESID 76 (T): H 9.430 9.430 9.479 -0.049 RESID 77 (I): N 121.419 121.419 122.870 -1.451 RESID 77 (I): HA 5.065 5.065 5.319 -0.254 RESID 77 (I): C 176.155 176.155 174.924 1.231 RESID 77 (I): CA 61.926 61.926 60.457 1.469 RESID 77 (I): CB 40.811 40.811 41.447 -0.636 RESID 77 (I): H 9.196 9.196 9.023 0.173 RESID 78 (S): N 121.963 121.963 120.199 1.764 RESID 78 (S): HA 5.584 5.584 5.329 0.255 RESID 78 (S): CA 55.733 55.733 56.105 -0.371 RESID 78 (S): CB 65.891 65.891 65.318 0.573 RESID 78 (S): H 9.133 9.133 8.683 0.450 RESID 79 (P): HA 3.814 3.814 4.197 -0.383 RESID 79 (P): C 178.105 178.105 177.644 0.461 RESID 79 (P): CA 62.746 62.746 61.992 0.754 RESID 79 (P): CB 30.216 30.216 31.967 -1.751 RESID 80 (V): N 121.939 121.939 122.108 -0.169 RESID 80 (V): HA 3.559 3.559 3.701 -0.142 RESID 80 (V): C 177.678 177.678 177.362 0.316 RESID 80 (V): CA 66.091 66.091 65.225 0.866 RESID 80 (V): CB 31.550 31.550 31.377 0.173 RESID 80 (V): H 7.345 7.345 8.535 -1.190 RESID 81 (G): N 104.563 104.563 106.864 -2.301 RESID 81 (G): C 174.942 174.942 174.428 0.514 RESID 81 (G): CA 45.103 45.103 45.764 -0.661 RESID 81 (G): H 8.945 8.945 7.671 1.274 RESID 82 (S): N 111.874 111.874 115.430 -3.556 RESID 82 (S): HA 4.619 4.619 5.062 -0.443 RESID 82 (S): CA 55.607 55.607 54.977 0.630 RESID 82 (S): CB 62.293 62.293 63.977 -1.684 RESID 82 (S): H 6.959 6.959 7.226 -0.267 RESID 83 (P): HA 4.329 4.329 4.404 -0.075 RESID 83 (P): C 176.569 176.569 176.985 -0.416 RESID 83 (P): CA 65.265 65.265 64.260 1.005 RESID 83 (P): CB 32.753 32.753 31.595 1.158 RESID 84 (N): N 116.421 116.421 114.726 1.695 RESID 84 (N): HA 4.982 4.982 4.626 0.356 RESID 84 (N): C 175.953 175.953 174.770 1.183 RESID 84 (N): CA 52.887 52.887 53.595 -0.708 RESID 84 (N): CB 38.821 38.821 38.249 0.572 RESID 84 (N): H 8.489 8.489 8.545 -0.056 RESID 85 (S): N 114.678 114.678 114.304 0.374 RESID 85 (S): HA 4.613 4.613 4.950 -0.337 RESID 85 (S): C 172.917 172.917 172.471 0.446 RESID 85 (S): CA 59.267 59.267 57.434 1.833 RESID 85 (S): CB 64.480 64.480 66.196 -1.716 RESID 85 (S): H 7.982 7.982 7.572 0.410 RESID 86 (Q): N 118.988 118.988 115.559 3.429 RESID 86 (Q): HA 5.451 5.451 5.252 0.199 RESID 86 (Q): C 179.177 179.177 174.802 4.375 RESID 86 (Q): CA 54.365 54.365 54.467 -0.102 RESID 86 (Q): CB 34.650 34.650 32.713 1.937 RESID 86 (Q): H 9.414 9.414 9.029 0.385 RESID 87 (I): N 119.732 119.732 121.084 -1.352 RESID 87 (I): HA 4.634 4.634 4.584 0.050 RESID 87 (I): C 176.507 176.507 177.009 -0.502 RESID 87 (I): CA 63.494 63.494 62.152 1.342 RESID 87 (I): CB 38.268 38.268 38.062 0.206 RESID 87 (I): H 8.863 8.863 8.869 -0.006 RESID 88 (G): N 118.300 118.300 114.098 4.202 RESID 88 (G): C 170.546 170.546 172.469 -1.923 RESID 88 (G): CA 43.391 43.391 43.915 -0.524 RESID 88 (G): H 9.739 9.739 9.010 0.729 RESID 89 (W): N 126.107 126.107 121.702 4.405 RESID 89 (W): HA 4.512 4.512 5.068 -0.556 RESID 89 (W): C 176.074 176.074 175.977 0.097 RESID 89 (W): CA 56.162 56.162 56.097 0.065 RESID 89 (W): CB 30.349 30.349 30.725 -0.376 RESID 89 (W): H 9.872 9.872 8.327 1.545 RESID 90 (G): N 115.792 115.792 105.244 10.548 RESID 90 (G): C 174.246 174.246 172.818 1.428 RESID 90 (G): CA 45.360 45.360 44.746 0.614 RESID 90 (G): H 8.953 8.953 7.759 1.194 RESID 91 (A): N 123.941 123.941 121.997 1.944 RESID 91 (A): HA 4.231 4.231 4.083 0.148 RESID 91 (A): C 178.553 178.553 178.304 0.249 RESID 91 (A): CA 53.493 53.493 53.455 0.038 RESID 91 (A): CB 18.327 18.327 18.770 -0.443 RESID 91 (A): H 8.361 8.361 8.366 -0.005 RESID 92 (G): N 109.115 109.115 105.714 3.401 RESID 92 (G): C 174.443 174.443 174.520 -0.077 RESID 92 (G): CA 45.222 45.222 44.009 1.213 RESID 92 (G): H 8.814 8.814 8.094 0.720 RESID 93 (N): N 114.247 114.247 116.863 -2.616 RESID 93 (N): HA 4.417 4.417 4.707 -0.290 RESID 93 (N): C 172.621 172.621 173.945 -1.324 RESID 93 (N): CA 55.183 55.183 54.464 0.719 RESID 93 (N): CB 36.270 36.270 36.433 -0.163 RESID 93 (N): H 8.623 8.623 8.077 0.546 RESID 94 (V): N 112.572 112.572 111.382 1.190 RESID 94 (V): HA 5.100 5.100 4.723 0.377 RESID 94 (V): CA 56.702 56.702 58.156 -1.454 RESID 94 (V): CB 34.101 34.101 34.279 -0.178 RESID 94 (V): H 6.953 6.953 7.355 -0.402 RESID 95 (P): HA 4.885 4.885 4.932 -0.047 RESID 95 (P): C 176.117 176.117 175.599 0.518 RESID 95 (P): CA 61.249 61.249 62.027 -0.778 RESID 95 (P): CB 30.763 30.763 31.991 -1.228 RESID 96 (V): N 113.170 113.170 122.787 -9.617 RESID 96 (V): HA 4.724 4.724 4.589 0.135 RESID 96 (V): C 173.693 173.693 175.423 -1.730 RESID 96 (V): CA 58.947 58.947 60.980 -2.033 RESID 96 (V): CB 37.392 37.392 36.161 1.231 RESID 96 (V): H 8.228 8.228 9.111 -0.883 RESID 97 (V): N 122.149 122.149 126.129 -3.980 RESID 97 (V): HA 4.662 4.662 4.430 0.232 RESID 97 (V): C 174.817 174.817 175.056 -0.239 RESID 97 (V): CA 63.524 63.524 63.480 0.044 RESID 97 (V): CB 31.364 31.364 31.599 -0.235 RESID 97 (V): H 8.900 8.900 8.497 0.403 RESID 98 (L): N 129.879 129.879 127.764 2.115 RESID 98 (L): HA 5.052 5.052 4.957 0.095 RESID 98 (L): CA 52.739 52.739 51.599 1.139 RESID 98 (L): CB 46.171 46.171 44.880 1.291 RESID 98 (L): H 9.327 9.327 9.230 0.096 RESID 99 (P): HA 4.774 4.774 4.571 0.203 RESID 99 (P): CA 61.511 61.511 62.038 -0.527 RESID 99 (P): CB 30.469 30.469 31.116 -0.647 RESID 100 (P): HA 3.943 3.943 4.535 -0.592 RESID 100 (P): C 177.238 177.238 175.844 1.394 RESID 100 (P): CA 63.927 63.927 63.251 0.676 RESID 100 (P): CB 32.376 32.376 32.140 0.236 RESID 101 (N): N 118.409 118.409 123.209 -4.800 RESID 101 (N): HA 4.476 4.476 4.687 -0.211 RESID 101 (N): C 170.708 170.708 174.564 -3.856 RESID 101 (N): CA 53.024 53.024 53.643 -0.619 RESID 101 (N): CB 37.551 37.551 40.667 -3.116 RESID 101 (N): H 6.971 6.971 9.426 -2.455 RESID 102 (N): N 112.776 112.776 113.982 -1.206 RESID 102 (N): HA 3.787 3.787 4.508 -0.721 RESID 102 (N): C 173.806 173.806 174.425 -0.619 RESID 102 (N): CA 54.087 54.087 53.081 1.006 RESID 102 (N): CB 37.185 37.185 36.679 0.506 RESID 102 (N): H 7.970 7.970 8.062 -0.092 RESID 103 (Y): N 119.975 119.975 120.698 -0.723 RESID 103 (Y): HA 4.543 4.543 4.123 0.420 RESID 103 (Y): C 175.661 175.661 175.318 0.343 RESID 103 (Y): CA 57.839 57.839 59.184 -1.345 RESID 103 (Y): CB 38.096 38.096 39.023 -0.926 RESID 103 (Y): H 7.765 7.765 7.559 0.206 RESID 104 (V): N 115.353 115.353 114.696 0.657 RESID 104 (V): HA 5.177 5.177 4.922 0.255 RESID 104 (V): C 172.244 172.244 174.088 -1.844 RESID 104 (V): CA 57.607 57.607 59.478 -1.871 RESID 104 (V): CB 35.973 35.973 34.911 1.062 RESID 104 (V): H 7.325 7.325 7.830 -0.505 RESID 105 (W): N 118.723 118.723 119.438 -0.715 RESID 105 (W): HA 4.827 4.827 5.004 -0.177 RESID 105 (W): C 175.772 175.772 175.656 0.116 RESID 105 (W): CA 54.765 54.765 55.849 -1.083 RESID 105 (W): CB 32.498 32.498 33.150 -0.652 RESID 105 (W): H 8.835 8.835 8.976 -0.141 RESID 106 (T): N 121.468 121.468 119.689 1.779 RESID 106 (T): HA 4.883 4.883 5.192 -0.309 RESID 106 (T): C 174.459 174.459 173.896 0.563 RESID 106 (T): CA 62.125 62.125 63.046 -0.921 RESID 106 (T): CB 69.467 69.467 69.650 -0.183 RESID 106 (T): H 9.571 9.571 9.163 0.408 RESID 107 (L): N 127.098 127.098 126.843 0.255 RESID 107 (L): HA 4.822 4.822 5.214 -0.392 RESID 107 (L): C 175.229 175.229 177.007 -1.778 RESID 107 (L): CA 53.582 53.582 53.257 0.325 RESID 107 (L): CB 41.399 41.399 43.662 -2.263 RESID 107 (L): H 7.619 7.619 8.100 -0.481 RESID 108 (T): N 119.647 119.647 120.258 -0.611 RESID 108 (T): HA 4.386 4.386 4.514 -0.128 RESID 108 (T): C 173.286 173.286 173.247 0.039 RESID 108 (T): CA 62.217 62.217 61.595 0.622 RESID 108 (T): CB 70.076 70.076 70.216 -0.140 RESID 108 (T): H 8.068 8.068 8.704 -0.636 RESID 109 (L): N 130.409 130.409 130.060 0.349 RESID 109 (L): HA 3.510 3.510 3.704 -0.194 RESID 109 (L): C 175.179 175.179 176.092 -0.913 RESID 109 (L): CA 55.277 55.277 54.853 0.424 RESID 109 (L): CB 40.598 40.598 42.802 -2.204 RESID 109 (L): H 8.900 8.900 8.654 0.246 RESID 110 (T): N 120.205 120.205 116.262 3.943 RESID 110 (T): HA 4.894 4.894 4.590 0.304 RESID 110 (T): C 176.376 176.376 175.255 1.121 RESID 110 (T): CA 60.103 60.103 60.620 -0.517 RESID 110 (T): CB 72.953 72.953 70.879 2.074 RESID 110 (T): H 7.665 7.665 8.334 -0.669 RESID 111 (S): N 117.022 117.022 115.721 1.301 RESID 111 (S): HA 4.190 4.190 4.262 -0.072 RESID 111 (S): C 174.720 174.720 174.618 0.102 RESID 111 (S): CA 60.745 60.745 60.805 -0.060 RESID 111 (S): CB 62.659 62.659 62.986 -0.327 RESID 111 (S): H 9.133 9.133 8.650 0.483 RESID 112 (G): N 107.314 107.314 104.829 2.485 RESID 112 (G): C 172.942 172.942 172.711 0.231 RESID 112 (G): CA 44.142 44.142 44.841 -0.699 RESID 112 (G): H 8.239 8.239 7.313 0.926 RESID 113 (G): N 105.588 105.588 106.724 -1.136 RESID 113 (G): C 175.795 175.795 171.432 4.363 RESID 113 (G): CA 42.724 42.724 45.706 -2.982 RESID 113 (G): H 7.433 7.433 7.363 0.070 RESID 114 (Y): N 121.585 121.585 117.446 4.139 RESID 114 (Y): HA 4.842 4.842 5.185 -0.343 RESID 114 (Y): C 175.587 175.587 174.505 1.082 RESID 114 (Y): CA 61.238 61.238 56.475 4.763 RESID 114 (Y): CB 38.793 38.793 43.214 -4.421 RESID 114 (Y): H 9.691 9.691 8.745 0.946 RESID 115 (N): N 123.303 123.303 116.276 7.027 RESID 115 (N): HA 5.075 5.075 5.255 -0.180 RESID 115 (N): C 174.239 174.239 173.345 0.894 RESID 115 (N): CA 51.065 51.065 52.624 -1.559 RESID 115 (N): CB 40.542 40.542 43.343 -2.801 RESID 115 (N): H 9.363 9.363 8.404 0.959 RESID 116 (I): N 130.562 130.562 120.556 10.006 RESID 116 (I): HA 4.236 4.236 4.462 -0.226 RESID 116 (I): C 173.936 173.936 173.861 0.075 RESID 116 (I): CA 62.066 62.066 60.283 1.783 RESID 116 (I): CB 37.326 37.326 39.186 -1.860 RESID 116 (I): H 9.468 9.468 8.797 0.671 RESID 117 (Q): N 121.811 121.811 124.571 -2.760 RESID 117 (Q): HA 5.870 5.870 5.025 0.845 RESID 117 (Q): C 177.747 177.747 174.324 3.423 RESID 117 (Q): CA 53.156 53.156 53.760 -0.604 RESID 117 (Q): CB 37.420 37.420 33.817 3.603 RESID 117 (Q): H 8.836 8.836 8.887 -0.051 RESID 118 (D): N 116.489 116.489 121.000 -4.511 RESID 118 (D): HA 4.827 4.827 4.411 0.416 RESID 118 (D): C 178.434 178.434 177.920 0.514 RESID 118 (D): CA 54.701 54.701 55.041 -0.340 RESID 118 (D): CB 39.993 39.993 41.828 -1.835 RESID 118 (D): H 9.492 9.492 8.120 1.372 RESID 119 (G): N 113.761 113.761 110.930 2.831 RESID 119 (G): C 174.130 174.130 175.434 -1.304 RESID 119 (G): CA 46.711 46.711 47.136 -0.425 RESID 119 (G): H 10.193 10.193 8.728 1.465 RESID 120 (K): N 114.165 114.165 119.365 -5.200 RESID 120 (K): HA 4.346 4.346 4.361 -0.015 RESID 120 (K): C 175.032 175.032 176.539 -1.507 RESID 120 (K): CA 55.737 55.737 55.130 0.607 RESID 120 (K): CB 32.698 32.698 32.549 0.149 RESID 120 (K): H 6.552 6.552 7.802 -1.250 RESID 121 (R): N 116.377 116.377 116.677 -0.300 RESID 121 (R): HA 3.562 3.562 3.973 -0.411 RESID 121 (R): C 175.048 175.048 176.434 -1.386 RESID 121 (R): CA 58.164 58.164 57.622 0.542 RESID 121 (R): CB 26.672 26.672 27.223 -0.551 RESID 121 (R): H 7.608 7.608 8.245 -0.637 RESID 122 (T): N 113.874 113.874 108.385 5.489 RESID 122 (T): HA 4.518 4.518 4.209 0.309 RESID 122 (T): C 175.283 175.283 173.659 1.624 RESID 122 (T): CA 62.744 62.744 62.448 0.296 RESID 122 (T): CB 71.739 71.739 69.296 2.443 RESID 122 (T): H 11.293 11.293 8.434 2.859 RESID 123 (V): N 118.928 118.928 113.447 5.481 RESID 123 (V): HA 4.786 4.786 4.810 -0.024 RESID 123 (V): C 174.592 174.592 173.397 1.195 RESID 123 (V): CA 60.369 60.369 59.611 0.758 RESID 123 (V): CB 37.229 37.229 35.481 1.748 RESID 123 (V): H 8.265 8.265 7.276 0.989 RESID 124 (S): N 112.714 112.714 115.277 -2.563 RESID 124 (S): HA 5.812 5.812 5.169 0.643 RESID 124 (S): C 175.334 175.334 173.799 1.535 RESID 124 (S): CA 57.979 57.979 56.910 1.069 RESID 124 (S): CB 67.321 67.321 65.883 1.438 RESID 124 (S): H 9.127 9.127 8.939 0.188 RESID 125 (W): N 125.209 125.209 124.892 0.317 RESID 125 (W): HA 5.627 5.627 5.047 0.580 RESID 125 (W): C 178.008 178.008 177.409 0.599 RESID 125 (W): CA 55.392 55.392 56.824 -1.432 RESID 125 (W): CB 29.926 29.926 29.007 0.919 RESID 125 (W): H 8.887 8.887 8.733 0.154 RESID 126 (S): N 119.520 119.520 115.351 4.169 RESID 126 (S): HA 5.432 5.432 5.646 -0.214 RESID 126 (S): C 171.577 171.577 173.065 -1.488 RESID 126 (S): CA 58.607 58.607 57.091 1.516 RESID 126 (S): CB 66.261 66.261 66.685 -0.424 RESID 126 (S): H 9.869 9.869 9.326 0.543 RESID 127 (L): N 113.677 113.677 117.808 -4.131 RESID 127 (L): HA 5.130 5.130 4.785 0.345 RESID 127 (L): C 176.487 176.487 175.439 1.048 RESID 127 (L): CA 52.512 52.512 53.750 -1.238 RESID 127 (L): CB 43.580 43.580 45.842 -2.262 RESID 127 (L): H 6.534 6.534 8.336 -1.802 RESID 128 (N): N 121.694 121.694 116.820 4.874 RESID 128 (N): HA 4.660 4.660 4.905 -0.245 RESID 128 (N): C 175.425 175.425 176.103 -0.678 RESID 128 (N): CA 55.952 55.952 54.211 1.741 RESID 128 (N): CB 39.232 39.232 41.221 -1.989 RESID 128 (N): H 8.680 8.680 9.353 -0.673 RESID 129 (N): N 118.808 118.808 117.440 1.368 RESID 129 (N): HA 4.986 4.986 4.915 0.071 RESID 129 (N): C 175.767 175.767 174.476 1.291 RESID 129 (N): CA 54.061 54.061 53.256 0.805 RESID 129 (N): CB 41.171 41.171 40.004 1.167 RESID 129 (N): H 10.684 10.684 9.023 1.661 RESID 130 (A): N 127.747 127.747 120.992 6.755 RESID 130 (A): HA 3.556 3.556 4.009 -0.453 RESID 130 (A): C 172.520 172.520 175.961 -3.441 RESID 130 (A): CA 52.587 52.587 53.196 -0.609 RESID 130 (A): CB 16.178 16.178 17.047 -0.869 RESID 130 (A): H 10.346 10.346 8.148 2.198 RESID 131 (T): N 105.530 105.530 108.607 -3.077 RESID 131 (T): HA 4.446 4.446 4.518 -0.072 RESID 131 (T): C 173.606 173.606 172.860 0.746 RESID 131 (T): CA 58.311 58.311 59.639 -1.328 RESID 131 (T): CB 71.614 71.614 71.684 -0.070 RESID 131 (T): H 7.048 7.048 7.782 -0.734 RESID 132 (A): N 121.772 121.772 123.828 -2.056 RESID 132 (A): HA 3.730 3.730 4.057 -0.327 RESID 132 (A): C 178.759 178.759 178.797 -0.038 RESID 132 (A): CA 54.238 54.238 53.351 0.887 RESID 132 (A): CB 18.371 18.371 18.442 -0.071 RESID 132 (A): H 8.932 8.932 8.313 0.619 RESID 133 (G): N 113.923 113.923 110.900 3.023 RESID 133 (G): C 173.425 173.425 173.779 -0.354 RESID 133 (G): CA 45.223 45.223 44.853 0.370 RESID 133 (G): H 8.961 8.961 8.511 0.450 RESID 134 (E): N 123.206 123.206 119.124 4.082 RESID 134 (E): HA 3.954 3.954 4.576 -0.622 RESID 134 (E): C 176.144 176.144 174.883 1.261 RESID 134 (E): CA 57.261 57.261 54.503 2.758 RESID 134 (E): CB 31.079 31.079 32.572 -1.492 RESID 134 (E): H 7.582 7.582 7.709 -0.127 RESID 135 (E): N 121.970 121.970 119.195 2.775 RESID 135 (E): HA 4.319 4.319 4.733 -0.414 RESID 135 (E): C 175.674 175.674 176.843 -1.169 RESID 135 (E): CA 55.936 55.936 55.037 0.899 RESID 135 (E): CB 28.741 28.741 31.927 -3.186 RESID 135 (E): H 8.257 8.257 8.565 -0.308 RESID 136 (V): N 123.620 123.620 123.200 0.420 RESID 136 (V): HA 3.692 3.692 3.905 -0.213 RESID 136 (V): C 173.701 173.701 175.823 -2.122 RESID 136 (V): CA 63.687 63.687 63.890 -0.203 RESID 136 (V): CB 31.940 31.940 32.099 -0.159 RESID 136 (V): H 7.217 7.217 8.407 -1.190 RESID 137 (S): N 118.884 118.884 119.409 -0.525 RESID 137 (S): HA 4.893 4.893 4.758 0.135 RESID 137 (S): C 173.718 173.718 172.941 0.777 RESID 137 (S): CA 57.808 57.808 56.634 1.174 RESID 137 (S): CB 64.943 64.943 66.999 -2.056 RESID 137 (S): H 8.474 8.474 8.637 -0.163 RESID 138 (I): N 124.104 124.104 120.503 3.601 RESID 138 (I): HA 4.133 4.133 5.035 -0.902 RESID 138 (I): C 176.077 176.077 175.511 0.566 RESID 138 (I): CA 61.039 61.039 60.279 0.760 RESID 138 (I): CB 38.718 38.718 41.955 -3.237 RESID 138 (I): H 7.932 7.932 7.925 0.007 RESID 139 (G): N 115.613 115.613 112.567 3.046 RESID 139 (G): C 171.871 171.871 172.074 -0.203 RESID 139 (G): CA 47.216 47.216 45.657 1.559 RESID 139 (G): H 8.505 8.505 8.630 -0.125 RESID 140 (A): N 128.898 128.898 121.964 6.934 RESID 140 (A): HA 4.372 4.372 4.374 -0.002 RESID 140 (A): C 177.939 177.939 177.808 0.131 RESID 140 (A): CA 52.665 52.665 52.162 0.503 RESID 140 (A): CB 19.190 19.190 19.485 -0.295 RESID 140 (A): H 8.520 8.520 8.266 0.254 RESID 141 (D): N 120.771 120.771 120.586 0.185 RESID 141 (D): HA 4.580 4.580 4.471 0.109 RESID 141 (D): C 175.295 175.295 175.241 0.054 RESID 141 (D): CA 53.658 53.658 55.535 -1.877 RESID 141 (D): CB 40.514 40.514 41.330 -0.816 RESID 141 (D): H 8.516 8.516 8.574 -0.058 RESID 142 (A): N 125.510 125.510 124.625 0.885 RESID 142 (A): HA 4.488 4.488 4.529 -0.041 RESID 142 (A): C 177.697 177.697 177.412 0.285 RESID 142 (A): CA 51.905 51.905 51.381 0.524 RESID 142 (A): CB 21.518 21.518 22.252 -0.734 RESID 142 (A): H 7.859 7.859 7.953 -0.094 RESID 143 (T): N 118.345 118.345 114.556 3.789 RESID 143 (T): HA 3.700 3.700 4.076 -0.376 RESID 143 (T): C 175.422 175.422 175.094 0.328 RESID 143 (T): CA 64.609 64.609 64.985 -0.376 RESID 143 (T): CB 69.243 69.243 69.078 0.165 RESID 143 (T): H 8.256 8.256 8.618 -0.362 RESID 144 (F): N 118.570 118.570 113.796 4.774 RESID 144 (F): HA 4.318 4.318 4.802 -0.484 RESID 144 (F): C 176.217 176.217 175.422 0.795 RESID 144 (F): CA 61.381 61.381 57.364 4.016 RESID 144 (F): CB 39.462 39.462 39.244 0.218 RESID 144 (F): H 8.717 8.717 7.242 1.475 RESID 145 (S): N 113.661 113.661 116.816 -3.155 RESID 145 (S): HA 4.850 4.850 4.336 0.514 RESID 145 (S): C 176.622 176.622 174.535 2.087 RESID 145 (S): CA 59.453 59.453 59.276 0.177 RESID 145 (S): CB 62.390 62.390 62.621 -0.231 RESID 145 (S): H 8.676 8.676 7.793 0.883 RESID 146 (G): N 109.232 109.232 107.724 1.508 RESID 146 (G): C 174.279 174.279 173.149 1.130 RESID 146 (G): CA 44.879 44.879 44.512 0.367 RESID 146 (G): H 7.458 7.458 8.167 -0.709 RESID 147 (R): N 123.018 123.018 120.765 2.253 RESID 147 (R): HA 5.432 5.432 4.802 0.630 RESID 147 (R): C 173.815 173.815 174.870 -1.055 RESID 147 (R): CA 52.273 52.273 54.695 -2.422 RESID 147 (R): CB 32.740 32.740 32.201 0.539 RESID 147 (R): H 7.569 7.569 7.715 -0.146 RESID 148 (W): N 118.416 118.416 121.557 -3.141 RESID 148 (W): HA 4.831 4.831 5.159 -0.328 RESID 148 (W): C 174.346 174.346 174.841 -0.495 RESID 148 (W): CA 55.649 55.649 56.803 -1.154 RESID 148 (W): CB 31.991 31.991 33.539 -1.548 RESID 148 (W): H 8.710 8.710 9.108 -0.398 RESID 149 (V): N 125.860 125.860 118.072 7.788 RESID 149 (V): HA 4.119 4.119 4.450 -0.331 RESID 149 (V): C 173.558 173.558 173.906 -0.348 RESID 149 (V): CA 61.708 61.708 61.175 0.533 RESID 149 (V): CB 32.459 32.459 35.434 -2.975 RESID 149 (V): H 9.694 9.694 9.022 0.672 RESID 150 (I): N 125.094 125.094 123.677 1.417 RESID 150 (I): HA 4.834 4.834 5.016 -0.182 RESID 150 (I): C 175.551 175.551 174.987 0.564 RESID 150 (I): CA 60.985 60.985 59.254 1.731 RESID 150 (I): CB 38.754 38.754 41.733 -2.979 RESID 150 (I): H 7.745 7.745 8.309 -0.564 RESID 151 (E): N 126.812 126.812 124.829 1.983 RESID 151 (E): HA 4.865 4.865 4.800 0.065 RESID 151 (E): C 174.295 174.295 174.518 -0.223 RESID 151 (E): CA 54.687 54.687 54.050 0.637 RESID 151 (E): CB 33.871 33.871 34.611 -0.740 RESID 151 (E): H 8.929 8.929 8.933 -0.004 RESID 152 (K): N 126.748 126.748 123.144 3.604 RESID 152 (K): HA 3.836 3.836 4.144 -0.308 RESID 152 (K): C 176.297 176.297 175.769 0.528 RESID 152 (K): CA 57.492 57.492 54.791 2.701 RESID 152 (K): CB 33.304 33.304 33.267 0.037 RESID 152 (K): H 8.661 8.661 8.452 0.209 N HA C CA CB H RESID 3 (H): 0.117 ----- ----- -0.077 -1.359 -0.164 RESID 4 (H): 1.480 -0.075 ----- -1.331 -1.787 0.328 RESID 6 (H): ----- ----- ----- ----- -0.959 ----- RESID 10 (H): ----- ----- -0.213 0.039 -2.249 ----- RESID 11 (S): 3.548 0.610 -0.559 0.012 1.119 1.842 RESID 12 (G): 4.261 ----- 0.078 -0.389 ----- -0.332 RESID 13 (D): 0.411 -0.115 1.670 0.968 -1.269 0.361 RESID 14 (S): -0.973 -0.199 ----- 0.584 -1.815 -0.044 RESID 15 (P): ----- -0.088 0.530 -0.049 0.074 ----- RESID 16 (A): 1.249 -0.114 1.328 -0.057 -0.535 -0.207 RESID 17 (V): 5.247 -0.328 1.699 1.557 -0.652 0.426 RESID 18 (T): 2.206 -0.162 -0.075 0.429 0.264 0.369 RESID 19 (L): -1.000 0.028 -0.699 0.254 1.365 -0.574 RESID 20 (S): -2.765 0.050 0.453 -0.639 1.015 -0.634 RESID 21 (A): 0.831 -0.315 0.652 1.124 0.571 0.454 RESID 22 (G): -2.715 ----- -1.222 0.254 ----- -0.229 RESID 23 (N): 1.563 0.197 0.691 -1.079 -1.147 -0.300 RESID 24 (Y): 0.997 -0.159 1.198 1.062 0.072 0.805 RESID 25 (I): 2.755 0.060 1.008 0.898 -0.575 -0.023 RESID 26 (I): 1.908 -0.185 -0.025 0.276 0.297 0.545 RESID 27 (Y): -2.477 0.739 0.384 -0.508 0.893 0.212 RESID 28 (N): 3.272 -0.588 -2.356 2.491 2.592 0.051 RESID 29 (R): -1.313 -0.422 -3.226 1.833 0.588 -0.776 RESID 30 (V): 1.193 0.175 -0.206 -0.896 -1.646 1.024 RESID 31 (L): 10.477 0.467 3.616 -2.162 4.608 0.785 RESID 32 (S): 3.772 0.384 ----- 0.699 -2.933 1.033 RESID 33 (P): ----- -0.712 -2.075 1.401 -2.994 ----- RESID 34 (R): -10.130 0.278 -0.548 -1.664 0.257 -0.558 RESID 35 (G): 4.698 ----- -0.698 2.082 ----- 0.854 RESID 36 (E): -2.576 -0.316 1.955 0.713 -2.310 -0.109 RESID 37 (K): 2.279 0.264 0.832 -0.610 0.748 0.012 RESID 38 (L): 3.416 -0.564 -0.058 -0.649 -2.399 1.759 RESID 39 (A): -1.757 -0.073 3.325 0.810 -1.243 -0.299 RESID 40 (L): 4.185 -0.246 1.747 0.865 0.951 0.868 RESID 41 (T): 0.861 -0.292 -0.983 1.711 0.425 0.681 RESID 42 (Y): 1.590 0.569 ----- -4.402 -0.386 0.405 RESID 43 (P): ----- 0.046 ----- 0.468 -0.065 ----- RESID 44 (G): ----- ----- -1.938 0.932 ----- ----- RESID 45 (R): -2.869 -0.041 1.047 -0.272 1.881 -0.759 RESID 46 (Q): -0.381 0.122 0.664 0.750 1.075 0.427 RESID 47 (R): -2.809 -0.408 -1.202 1.739 0.195 0.964 RESID 48 (T): 4.317 0.035 ----- 1.534 1.339 0.536 RESID 49 (P): ----- -0.424 -1.569 1.727 0.670 ----- RESID 50 (V): 0.371 0.005 -1.821 -0.080 0.482 -0.093 RESID 51 (T): -7.970 0.606 1.553 -1.877 0.997 -1.156 RESID 52 (V): -9.514 0.071 1.612 -1.105 -0.152 -0.027 RESID 53 (S): -2.775 ----- ----- ----- -1.197 -0.266 RESID 54 (P): ----- 0.226 1.668 0.203 -0.212 ----- RESID 55 (L): 4.003 0.264 2.456 0.650 1.757 0.286 RESID 56 (D): 0.899 -0.043 0.900 -0.469 -2.842 0.222 RESID 57 (G): -0.309 ----- -0.522 0.121 ----- 0.098 RESID 58 (S): 1.425 -0.142 1.433 0.711 -0.408 0.528 RESID 59 (S): 3.842 -0.031 1.131 0.687 -0.176 0.238 RESID 60 (E): 0.046 0.112 0.609 2.608 -1.939 0.859 RESID 61 (Q): 0.938 0.123 -2.558 -1.080 -3.703 -0.212 RESID 62 (A): -0.677 0.651 0.924 -1.066 0.440 -0.586 RESID 63 (W): 3.339 -0.516 -1.394 -0.109 -1.553 0.464 RESID 64 (I): 7.747 -0.629 2.941 1.434 -1.666 0.944 RESID 65 (L): 9.088 0.073 0.994 0.812 -2.282 0.277 RESID 66 (R): -1.353 -0.163 0.020 1.259 -0.968 -0.245 RESID 67 (S): 0.859 -0.757 0.722 -0.472 -0.872 -0.256 RESID 68 (Y): 4.826 -0.194 -0.004 1.170 -2.054 0.247 RESID 69 (D): -0.920 -0.065 1.350 -0.689 -1.658 -0.628 RESID 70 (S): 5.127 -0.262 2.537 1.759 -1.479 0.199 RESID 71 (N): 1.773 -0.274 -0.397 1.704 -0.538 -0.283 RESID 72 (S): -2.792 0.002 -0.286 -0.140 0.317 -1.208 RESID 73 (N): -1.272 0.124 -0.186 0.403 0.034 -0.815 RESID 74 (T): -5.300 0.203 3.365 -1.551 1.808 0.368 RESID 75 (W): 1.853 -0.106 0.668 1.231 -0.652 0.089 RESID 76 (T): -1.284 0.123 1.084 0.223 -0.410 -0.049 RESID 77 (I): -1.451 -0.254 1.231 1.469 -0.636 0.173 RESID 78 (S): 1.764 0.255 ----- -0.371 0.573 0.450 RESID 79 (P): ----- -0.383 0.461 0.754 -1.751 ----- RESID 80 (V): -0.169 -0.142 0.316 0.866 0.173 -1.190 RESID 81 (G): -2.301 ----- 0.514 -0.661 ----- 1.274 RESID 82 (S): -3.556 -0.443 ----- 0.630 -1.684 -0.267 RESID 83 (P): ----- -0.075 -0.416 1.005 1.158 ----- RESID 84 (N): 1.695 0.356 1.183 -0.708 0.572 -0.056 RESID 85 (S): 0.374 -0.337 0.446 1.833 -1.716 0.410 RESID 86 (Q): 3.429 0.199 4.375 -0.102 1.937 0.385 RESID 87 (I): -1.352 0.050 -0.502 1.342 0.206 -0.006 RESID 88 (G): 4.202 ----- -1.923 -0.524 ----- 0.729 RESID 89 (W): 4.405 -0.556 0.097 0.065 -0.376 1.545 RESID 90 (G): 10.548 ----- 1.428 0.614 ----- 1.194 RESID 91 (A): 1.944 0.148 0.249 0.038 -0.443 -0.005 RESID 92 (G): 3.401 ----- -0.077 1.213 ----- 0.720 RESID 93 (N): -2.616 -0.290 -1.324 0.719 -0.163 0.546 RESID 94 (V): 1.190 0.377 ----- -1.454 -0.178 -0.402 RESID 95 (P): ----- -0.047 0.518 -0.778 -1.228 ----- RESID 96 (V): -9.617 0.135 -1.730 -2.033 1.231 -0.883 RESID 97 (V): -3.980 0.232 -0.239 0.044 -0.235 0.403 RESID 98 (L): 2.115 0.095 ----- 1.139 1.291 0.096 RESID 99 (P): ----- 0.203 ----- -0.527 -0.647 ----- RESID 100 (P): ----- -0.592 1.394 0.676 0.236 ----- RESID 101 (N): -4.800 -0.211 -3.856 -0.619 -3.116 -2.455 RESID 102 (N): -1.206 -0.721 -0.619 1.006 0.506 -0.092 RESID 103 (Y): -0.723 0.420 0.343 -1.345 -0.926 0.206 RESID 104 (V): 0.657 0.255 -1.844 -1.871 1.062 -0.505 RESID 105 (W): -0.715 -0.177 0.116 -1.083 -0.652 -0.141 RESID 106 (T): 1.779 -0.309 0.563 -0.921 -0.183 0.408 RESID 107 (L): 0.255 -0.392 -1.778 0.325 -2.263 -0.481 RESID 108 (T): -0.611 -0.128 0.039 0.622 -0.140 -0.636 RESID 109 (L): 0.349 -0.194 -0.913 0.424 -2.204 0.246 RESID 110 (T): 3.943 0.304 1.121 -0.517 2.074 -0.669 RESID 111 (S): 1.301 -0.072 0.102 -0.060 -0.327 0.483 RESID 112 (G): 2.485 ----- 0.231 -0.699 ----- 0.926 RESID 113 (G): -1.136 ----- 4.363 -2.982 ----- 0.070 RESID 114 (Y): 4.139 -0.343 1.082 4.763 -4.421 0.946 RESID 115 (N): 7.027 -0.180 0.894 -1.559 -2.801 0.959 RESID 116 (I): 10.006 -0.226 0.075 1.783 -1.860 0.671 RESID 117 (Q): -2.760 0.845 3.423 -0.604 3.603 -0.051 RESID 118 (D): -4.511 0.416 0.514 -0.340 -1.835 1.372 RESID 119 (G): 2.831 ----- -1.304 -0.425 ----- 1.465 RESID 120 (K): -5.200 -0.015 -1.507 0.607 0.149 -1.250 RESID 121 (R): -0.300 -0.411 -1.386 0.542 -0.551 -0.637 RESID 122 (T): 5.489 0.309 1.624 0.296 2.443 2.859 RESID 123 (V): 5.481 -0.024 1.195 0.758 1.748 0.989 RESID 124 (S): -2.563 0.643 1.535 1.069 1.438 0.188 RESID 125 (W): 0.317 0.580 0.599 -1.432 0.919 0.154 RESID 126 (S): 4.169 -0.214 -1.488 1.516 -0.424 0.543 RESID 127 (L): -4.131 0.345 1.048 -1.238 -2.262 -1.802 RESID 128 (N): 4.874 -0.245 -0.678 1.741 -1.989 -0.673 RESID 129 (N): 1.368 0.071 1.291 0.805 1.167 1.661 RESID 130 (A): 6.755 -0.453 -3.441 -0.609 -0.869 2.198 RESID 131 (T): -3.077 -0.072 0.746 -1.328 -0.070 -0.734 RESID 132 (A): -2.056 -0.327 -0.038 0.887 -0.071 0.619 RESID 133 (G): 3.023 ----- -0.354 0.370 ----- 0.450 RESID 134 (E): 4.082 -0.622 1.261 2.758 -1.492 -0.127 RESID 135 (E): 2.775 -0.414 -1.169 0.899 -3.186 -0.308 RESID 136 (V): 0.420 -0.213 -2.122 -0.203 -0.159 -1.190 RESID 137 (S): -0.525 0.135 0.777 1.174 -2.056 -0.163 RESID 138 (I): 3.601 -0.902 0.566 0.760 -3.237 0.007 RESID 139 (G): 3.046 ----- -0.203 1.559 ----- -0.125 RESID 140 (A): 6.934 -0.002 0.131 0.503 -0.295 0.254 RESID 141 (D): 0.185 0.109 0.054 -1.877 -0.816 -0.058 RESID 142 (A): 0.885 -0.041 0.285 0.524 -0.734 -0.094 RESID 143 (T): 3.789 -0.376 0.328 -0.376 0.165 -0.362 RESID 144 (F): 4.774 -0.484 0.795 4.016 0.218 1.475 RESID 145 (S): -3.155 0.514 2.087 0.177 -0.231 0.883 RESID 146 (G): 1.508 ----- 1.130 0.367 ----- -0.709 RESID 147 (R): 2.253 0.630 -1.055 -2.422 0.539 -0.146 RESID 148 (W): -3.141 -0.328 -0.495 -1.154 -1.548 -0.398 RESID 149 (V): 7.788 -0.331 -0.348 0.533 -2.975 0.672 RESID 150 (I): 1.417 -0.182 0.564 1.731 -2.979 -0.564 RESID 151 (E): 1.983 0.065 -0.223 0.637 -0.740 -0.004 RESID 152 (K): 3.604 -0.308 0.528 2.701 0.037 0.209 DATA CS_STAT_INFO N RMS: 3.813 ppm Count: 134 Average Difference: -0.998 +/- 3.694 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 159 Average Difference: 0.025 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.453 ppm Count: 133 Average Difference: -0.259 +/- 1.435 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 145 Average Difference: -0.241 +/- 1.273 ppm DATA CS_STAT_INFO CB RMS: 1.560 ppm Count: 131 Average Difference: 0.437 +/- 1.503 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 134 Average Difference: -0.149 +/- 0.759 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 115.875 -5.960 RESID 2 (G): C 174.091 174.091 173.333 0.758 RESID 2 (G): CA 45.028 45.028 45.536 -0.508 RESID 2 (G): H 8.434 8.434 9.094 -0.660 RESID 3 (H): N 117.650 117.650 117.954 -0.304 RESID 3 (H): CA 55.369 55.369 55.455 -0.086 RESID 3 (H): CB 28.871 28.871 31.206 -2.335 RESID 3 (H): H 8.324 8.324 7.891 0.433 RESID 4 (H): N 119.132 119.132 115.046 4.086 RESID 4 (H): HA 4.644 4.644 4.649 -0.005 RESID 4 (H): CA 55.337 55.337 55.790 -0.453 RESID 4 (H): CB 29.115 29.115 30.504 -1.389 RESID 4 (H): H 8.502 8.502 8.052 0.450 RESID 6 (H): CB 29.308 29.308 30.347 -1.039 RESID 10 (H): C 174.264 174.264 174.711 -0.447 RESID 10 (H): CA 55.507 55.507 55.262 0.245 RESID 10 (H): CB 29.374 29.374 31.727 -2.353 RESID 11 (S): N 118.350 118.350 113.682 4.668 RESID 11 (S): HA 4.407 4.407 3.850 0.557 RESID 11 (S): C 174.835 174.835 173.704 1.131 RESID 11 (S): CA 58.711 58.711 59.167 -0.456 RESID 11 (S): CB 63.792 63.792 62.585 1.207 RESID 11 (S): H 8.453 8.453 7.720 0.733 RESID 12 (G): N 111.081 111.081 105.505 5.576 RESID 12 (G): C 173.879 173.879 174.666 -0.787 RESID 12 (G): CA 45.406 45.406 45.122 0.284 RESID 12 (G): H 8.459 8.459 8.094 0.365 RESID 13 (D): N 120.072 120.072 121.410 -1.338 RESID 13 (D): HA 4.652 4.652 4.241 0.411 RESID 13 (D): C 175.977 175.977 176.014 -0.037 RESID 13 (D): CA 54.177 54.177 56.061 -1.884 RESID 13 (D): CB 41.122 41.122 40.946 0.176 RESID 13 (D): H 8.159 8.159 8.510 -0.351 RESID 14 (S): N 116.998 116.998 111.950 5.048 RESID 14 (S): HA 4.747 4.747 4.931 -0.184 RESID 14 (S): CA 56.503 56.503 55.562 0.941 RESID 14 (S): CB 63.472 63.472 64.354 -0.882 RESID 14 (S): H 8.224 8.224 7.566 0.658 RESID 15 (P): HA 4.427 4.427 4.623 -0.196 RESID 15 (P): C 176.373 176.373 177.294 -0.921 RESID 15 (P): CA 63.239 63.239 63.115 0.124 RESID 15 (P): CB 32.142 32.142 32.364 -0.223 RESID 16 (A): N 124.265 124.265 123.371 0.894 RESID 16 (A): HA 4.343 4.343 4.095 0.248 RESID 16 (A): C 177.516 177.516 177.431 0.085 RESID 16 (A): CA 52.409 52.409 54.246 -1.837 RESID 16 (A): CB 19.302 19.302 19.224 0.079 RESID 16 (A): H 8.302 8.302 8.626 -0.324 RESID 17 (V): N 119.472 119.472 114.606 4.866 RESID 17 (V): HA 4.232 4.232 4.110 0.122 RESID 17 (V): C 176.267 176.267 176.498 -0.231 RESID 17 (V): CA 62.242 62.242 62.901 -0.659 RESID 17 (V): CB 32.976 32.976 33.603 -0.627 RESID 17 (V): H 8.045 8.045 7.855 0.190 RESID 18 (T): N 117.998 117.998 112.955 5.043 RESID 18 (T): HA 4.454 4.454 4.438 0.016 RESID 18 (T): C 174.187 174.187 173.886 0.301 RESID 18 (T): CA 61.550 61.550 62.715 -1.165 RESID 18 (T): CB 70.159 70.159 69.384 0.775 RESID 18 (T): H 8.266 8.266 8.134 0.132 RESID 19 (L): N 125.153 125.153 123.416 1.737 RESID 19 (L): HA 4.261 4.261 3.999 0.262 RESID 19 (L): C 175.616 175.616 176.406 -0.790 RESID 19 (L): CA 55.426 55.426 55.938 -0.512 RESID 19 (L): CB 43.375 43.375 41.656 1.719 RESID 19 (L): H 8.060 8.060 8.433 -0.373 RESID 20 (S): N 114.457 114.457 117.775 -3.318 RESID 20 (S): HA 4.928 4.928 4.918 0.010 RESID 20 (S): C 174.117 174.117 173.211 0.906 RESID 20 (S): CA 56.526 56.526 56.851 -0.325 RESID 20 (S): CB 65.679 65.679 65.614 0.065 RESID 20 (S): H 7.266 7.266 8.016 -0.750 RESID 21 (A): N 125.397 125.397 124.290 1.107 RESID 21 (A): HA 4.684 4.684 4.962 -0.278 RESID 21 (A): C 177.941 177.941 177.241 0.700 RESID 21 (A): CA 53.763 53.763 52.408 1.355 RESID 21 (A): CB 19.209 19.209 18.617 0.592 RESID 21 (A): H 8.984 8.984 8.625 0.359 RESID 22 (G): N 109.452 109.452 112.187 -2.735 RESID 22 (G): C 170.335 170.335 171.846 -1.511 RESID 22 (G): CA 45.362 45.362 45.140 0.222 RESID 22 (G): H 8.405 8.405 8.828 -0.423 RESID 23 (N): N 119.618 119.618 118.097 1.521 RESID 23 (N): HA 5.847 5.847 5.638 0.209 RESID 23 (N): C 175.150 175.150 174.495 0.655 RESID 23 (N): CA 51.790 51.790 52.926 -1.136 RESID 23 (N): CB 38.741 38.741 39.768 -1.027 RESID 23 (N): H 8.086 8.086 8.410 -0.324 RESID 24 (Y): N 120.830 120.830 119.939 0.891 RESID 24 (Y): HA 5.226 5.226 5.348 -0.122 RESID 24 (Y): C 175.585 175.585 174.408 1.177 RESID 24 (Y): CA 58.125 58.125 57.085 1.040 RESID 24 (Y): CB 43.818 43.818 43.762 0.056 RESID 24 (Y): H 9.915 9.915 9.129 0.786 RESID 25 (I): N 116.462 116.462 113.955 2.507 RESID 25 (I): HA 5.042 5.042 4.941 0.101 RESID 25 (I): C 175.136 175.136 174.229 0.907 RESID 25 (I): CA 60.603 60.603 59.807 0.796 RESID 25 (I): CB 41.194 41.194 41.461 -0.267 RESID 25 (I): H 9.211 9.211 9.201 0.010 RESID 26 (I): N 124.301 124.301 122.742 1.559 RESID 26 (I): HA 4.964 4.964 5.166 -0.202 RESID 26 (I): C 174.761 174.761 174.664 0.097 RESID 26 (I): CA 60.592 60.592 60.317 0.275 RESID 26 (I): CB 41.053 41.053 40.667 0.386 RESID 26 (I): H 9.545 9.545 9.029 0.516 RESID 27 (Y): N 121.435 121.435 123.638 -2.203 RESID 27 (Y): HA 6.177 6.177 5.495 0.682 RESID 27 (Y): C 173.904 173.904 173.570 0.334 RESID 27 (Y): CA 54.623 54.623 55.144 -0.521 RESID 27 (Y): CB 41.781 41.781 41.098 0.683 RESID 27 (Y): H 9.380 9.380 9.082 0.298 RESID 28 (N): N 122.035 122.035 120.163 1.872 RESID 28 (N): HA 3.764 3.764 4.210 -0.446 RESID 28 (N): C 174.302 174.302 176.481 -2.179 RESID 28 (N): CA 55.126 55.126 53.849 1.277 RESID 28 (N): CB 41.406 41.406 39.705 1.702 RESID 28 (N): H 8.473 8.473 8.784 -0.311 RESID 29 (R): N 121.102 121.102 127.399 -6.297 RESID 29 (R): HA 3.844 3.844 4.184 -0.340 RESID 29 (R): C 173.572 173.572 177.435 -3.863 RESID 29 (R): CA 59.310 59.310 58.088 1.222 RESID 29 (R): CB 30.412 30.412 30.016 0.396 RESID 29 (R): H 7.757 7.757 8.514 -0.757 RESID 30 (V): N 118.325 118.325 118.994 -0.669 RESID 30 (V): HA 3.929 3.929 3.951 -0.022 RESID 30 (V): C 176.163 176.163 175.766 0.397 RESID 30 (V): CA 62.580 62.580 62.825 -0.244 RESID 30 (V): CB 30.309 30.309 32.514 -2.205 RESID 30 (V): H 8.960 8.960 7.806 1.154 RESID 31 (L): N 125.358 125.358 117.378 7.980 RESID 31 (L): HA 4.467 4.467 3.995 0.472 RESID 31 (L): C 179.102 179.102 175.695 3.407 RESID 31 (L): CA 54.037 54.037 56.738 -2.701 RESID 31 (L): CB 45.624 45.624 40.662 4.962 RESID 31 (L): H 8.840 8.840 7.930 0.910 RESID 32 (S): N 116.871 116.871 112.286 4.585 RESID 32 (S): HA 5.351 5.351 4.989 0.362 RESID 32 (S): CA 57.278 57.278 56.216 1.062 RESID 32 (S): CB 62.111 62.111 64.702 -2.591 RESID 32 (S): H 9.279 9.279 7.945 1.334 RESID 33 (P): HA 3.854 3.854 4.312 -0.458 RESID 33 (P): C 175.113 175.113 177.530 -2.417 RESID 33 (P): CA 65.280 65.280 65.557 -0.277 RESID 33 (P): CB 28.497 28.497 31.613 -3.116 RESID 34 (R): N 110.154 110.154 118.664 -8.510 RESID 34 (R): HA 4.466 4.466 4.204 0.262 RESID 34 (R): C 176.792 176.792 177.244 -0.452 RESID 34 (R): CA 54.474 54.474 56.233 -1.759 RESID 34 (R): CB 30.594 30.594 30.201 0.393 RESID 34 (R): H 7.229 7.229 8.162 -0.933 RESID 35 (G): N 110.075 110.075 105.573 4.502 RESID 35 (G): C 173.280 173.280 174.068 -0.788 RESID 35 (G): CA 46.991 46.991 44.973 2.018 RESID 35 (G): H 8.564 8.564 7.920 0.644 RESID 36 (E): N 116.756 116.756 118.652 -1.896 RESID 36 (E): HA 4.340 4.340 4.591 -0.251 RESID 36 (E): C 176.837 176.837 175.538 1.299 RESID 36 (E): CA 54.943 54.943 54.061 0.882 RESID 36 (E): CB 30.163 30.163 33.418 -3.255 RESID 36 (E): H 7.744 7.744 7.581 0.163 RESID 37 (K): N 123.737 123.737 121.180 2.557 RESID 37 (K): HA 4.401 4.401 4.029 0.372 RESID 37 (K): C 176.061 176.061 175.546 0.515 RESID 37 (K): CA 56.873 56.873 57.382 -0.509 RESID 37 (K): CB 33.647 33.647 32.733 0.914 RESID 37 (K): H 8.646 8.646 8.571 0.075 RESID 38 (L): N 126.529 126.529 126.125 0.404 RESID 38 (L): HA 4.226 4.226 4.944 -0.718 RESID 38 (L): C 174.352 174.352 174.911 -0.559 RESID 38 (L): CA 53.322 53.322 53.592 -0.270 RESID 38 (L): CB 41.666 41.666 42.944 -1.278 RESID 38 (L): H 10.448 10.448 8.912 1.536 RESID 39 (A): N 126.895 126.895 127.585 -0.690 RESID 39 (A): HA 5.227 5.227 5.417 -0.190 RESID 39 (A): C 178.749 178.749 176.413 2.336 RESID 39 (A): CA 50.226 50.226 49.712 0.514 RESID 39 (A): CB 21.509 21.509 21.402 0.107 RESID 39 (A): H 8.758 8.758 8.920 -0.162 RESID 40 (L): N 126.597 126.597 120.854 5.743 RESID 40 (L): HA 4.337 4.337 4.963 -0.626 RESID 40 (L): C 178.329 178.329 177.829 0.500 RESID 40 (L): CA 56.886 56.886 54.833 2.053 RESID 40 (L): CB 43.309 43.309 42.405 0.904 RESID 40 (L): H 9.642 9.642 8.582 1.060 RESID 41 (T): N 126.452 126.452 118.998 7.454 RESID 41 (T): HA 4.914 4.914 5.265 -0.351 RESID 41 (T): C 172.464 172.464 173.540 -1.076 RESID 41 (T): CA 63.267 63.267 61.421 1.846 RESID 41 (T): CB 71.866 71.866 71.712 0.154 RESID 41 (T): H 9.790 9.790 9.112 0.678 RESID 42 (Y): N 130.518 130.518 128.868 1.650 RESID 42 (Y): HA 5.083 5.083 4.483 0.600 RESID 42 (Y): CA 53.910 53.910 57.614 -3.704 RESID 42 (Y): CB 39.107 39.107 38.999 0.108 RESID 42 (Y): H 9.413 9.413 8.789 0.624 RESID 43 (P): HA 4.461 4.461 4.389 0.072 RESID 43 (P): CA 63.438 63.438 62.961 0.477 RESID 43 (P): CB 32.675 32.675 33.000 -0.325 RESID 44 (G): C 171.689 171.689 173.613 -1.924 RESID 44 (G): CA 45.669 45.669 44.677 0.992 RESID 45 (R): N 113.951 113.951 117.191 -3.240 RESID 45 (R): HA 4.557 4.557 4.601 -0.044 RESID 45 (R): C 175.167 175.167 174.285 0.882 RESID 45 (R): CA 54.144 54.144 54.523 -0.379 RESID 45 (R): CB 33.350 33.350 31.532 1.818 RESID 45 (R): H 6.426 6.426 7.150 -0.724 RESID 46 (Q): N 119.093 119.093 118.200 0.893 RESID 46 (Q): HA 4.423 4.423 4.360 0.063 RESID 46 (Q): C 177.310 177.310 177.368 -0.058 RESID 46 (Q): CA 56.636 56.636 56.242 0.394 RESID 46 (Q): CB 30.478 30.478 29.112 1.366 RESID 46 (Q): H 8.684 8.684 8.401 0.283 RESID 47 (R): N 113.762 113.762 117.219 -3.457 RESID 47 (R): HA 3.511 3.511 3.983 -0.472 RESID 47 (R): C 174.095 174.095 175.233 -1.138 RESID 47 (R): CA 58.815 58.815 57.401 1.414 RESID 47 (R): CB 27.785 27.785 27.831 -0.045 RESID 47 (R): H 9.748 9.748 8.770 0.978 RESID 48 (T): N 114.684 114.684 110.013 4.671 RESID 48 (T): HA 4.906 4.906 4.855 0.051 RESID 48 (T): CA 60.152 60.152 58.700 1.452 RESID 48 (T): CB 72.019 72.019 70.614 1.405 RESID 48 (T): H 8.141 8.141 7.665 0.476 RESID 49 (P): HA 4.342 4.342 4.806 -0.464 RESID 49 (P): C 175.445 175.445 176.917 -1.472 RESID 49 (P): CA 64.097 64.097 62.081 2.017 RESID 49 (P): CB 32.827 32.827 32.343 0.484 RESID 50 (V): N 123.235 123.235 122.414 0.821 RESID 50 (V): HA 3.916 3.916 3.857 0.059 RESID 50 (V): C 174.498 174.498 176.386 -1.888 RESID 50 (V): CA 64.022 64.022 64.362 -0.340 RESID 50 (V): CB 32.277 32.277 31.294 0.983 RESID 50 (V): H 8.185 8.185 8.048 0.137 RESID 51 (T): N 113.767 113.767 122.965 -9.198 RESID 51 (T): HA 5.340 5.340 5.173 0.167 RESID 51 (T): C 174.791 174.791 173.685 1.106 RESID 51 (T): CA 59.203 59.203 60.917 -1.714 RESID 51 (T): CB 72.699 72.699 71.035 1.664 RESID 51 (T): H 7.049 7.049 8.677 -1.628 RESID 52 (V): N 107.297 107.297 120.675 -13.378 RESID 52 (V): HA 5.502 5.502 5.082 0.420 RESID 52 (V): C 175.630 175.630 174.635 0.995 RESID 52 (V): CA 58.533 58.533 60.634 -2.101 RESID 52 (V): CB 34.843 34.843 34.916 -0.073 RESID 52 (V): H 8.051 8.051 8.525 -0.474 RESID 53 (S): N 114.419 114.419 120.122 -5.703 RESID 53 (S): CB 64.703 64.703 65.679 -0.976 RESID 53 (S): H 8.648 8.648 9.274 -0.626 RESID 54 (P): HA 4.757 4.757 4.749 0.008 RESID 54 (P): C 177.708 177.708 176.387 1.321 RESID 54 (P): CA 63.398 63.398 62.686 0.712 RESID 54 (P): CB 31.916 31.916 32.259 -0.343 RESID 55 (L): N 128.615 128.615 123.962 4.653 RESID 55 (L): HA 4.486 4.486 4.200 0.286 RESID 55 (L): C 178.618 178.618 176.544 2.074 RESID 55 (L): CA 56.290 56.290 56.135 0.155 RESID 55 (L): CB 43.540 43.540 42.093 1.447 RESID 55 (L): H 8.680 8.680 8.370 0.310 RESID 56 (D): N 126.056 126.056 126.796 -0.740 RESID 56 (D): HA 4.725 4.725 4.791 -0.066 RESID 56 (D): C 177.449 177.449 176.943 0.506 RESID 56 (D): CA 53.278 53.278 53.920 -0.642 RESID 56 (D): CB 41.006 41.006 43.953 -2.947 RESID 56 (D): H 9.686 9.686 9.555 0.131 RESID 57 (G): N 109.161 109.161 109.030 0.131 RESID 57 (G): C 174.411 174.411 174.400 0.011 RESID 57 (G): CA 46.036 46.036 45.134 0.902 RESID 57 (G): H 8.138 8.138 8.583 -0.445 RESID 58 (S): N 116.057 116.057 115.521 0.536 RESID 58 (S): HA 4.311 4.311 4.434 -0.123 RESID 58 (S): C 177.216 177.216 176.439 0.777 RESID 58 (S): CA 58.466 58.466 57.181 1.285 RESID 58 (S): CB 64.620 64.620 64.153 0.467 RESID 58 (S): H 8.162 8.162 7.857 0.305 RESID 59 (S): N 119.805 119.805 120.525 -0.720 RESID 59 (S): HA 4.041 4.041 4.137 -0.096 RESID 59 (S): C 176.656 176.656 175.669 0.987 RESID 59 (S): CA 61.602 61.602 60.433 1.169 RESID 59 (S): CB 62.661 62.661 62.906 -0.245 RESID 59 (S): H 9.019 9.019 8.873 0.146 RESID 60 (E): N 118.614 118.614 120.240 -1.626 RESID 60 (E): HA 4.241 4.241 4.045 0.196 RESID 60 (E): C 177.218 177.218 177.517 -0.299 RESID 60 (E): CA 59.511 59.511 57.956 1.555 RESID 60 (E): CB 27.719 27.719 29.629 -1.910 RESID 60 (E): H 8.519 8.519 7.833 0.686 RESID 61 (Q): N 118.739 118.739 117.065 1.674 RESID 61 (Q): HA 5.161 5.161 5.012 0.149 RESID 61 (Q): C 173.161 173.161 175.948 -2.787 RESID 61 (Q): CA 54.258 54.258 55.309 -1.051 RESID 61 (Q): CB 27.939 27.939 30.987 -3.048 RESID 61 (Q): H 7.666 7.666 7.853 -0.187 RESID 62 (A): N 122.479 122.479 122.896 -0.417 RESID 62 (A): HA 5.068 5.068 4.428 0.640 RESID 62 (A): C 176.567 176.567 175.598 0.969 RESID 62 (A): CA 51.141 51.141 52.054 -0.913 RESID 62 (A): CB 20.693 20.693 20.408 0.285 RESID 62 (A): H 7.228 7.228 7.559 -0.331 RESID 63 (W): N 124.886 124.886 120.853 4.033 RESID 63 (W): HA 4.960 4.960 5.492 -0.532 RESID 63 (W): C 174.271 174.271 175.638 -1.367 RESID 63 (W): CA 55.876 55.876 56.037 -0.161 RESID 63 (W): CB 32.019 32.019 33.740 -1.721 RESID 63 (W): H 9.568 9.568 9.080 0.488 RESID 64 (I): N 122.573 122.573 114.784 7.789 RESID 64 (I): HA 4.716 4.716 5.372 -0.656 RESID 64 (I): C 177.143 177.143 174.021 3.122 RESID 64 (I): CA 61.031 61.031 59.605 1.426 RESID 64 (I): CB 40.329 40.329 42.005 -1.676 RESID 64 (I): H 10.260 10.260 9.305 0.955 RESID 65 (L): N 132.354 132.354 122.336 10.018 RESID 65 (L): HA 5.500 5.500 5.526 -0.026 RESID 65 (L): C 177.014 177.014 176.079 0.935 RESID 65 (L): CA 54.239 54.239 53.298 0.941 RESID 65 (L): CB 42.436 42.436 45.286 -2.850 RESID 65 (L): H 9.424 9.424 9.167 0.257 RESID 66 (R): N 120.491 120.491 121.597 -1.106 RESID 66 (R): HA 4.870 4.870 4.960 -0.090 RESID 66 (R): C 175.205 175.205 176.040 -0.835 RESID 66 (R): CA 54.930 54.930 53.834 1.096 RESID 66 (R): CB 32.930 32.930 33.716 -0.786 RESID 66 (R): H 8.395 8.395 8.523 -0.128 RESID 67 (S): N 119.783 119.783 121.368 -1.585 RESID 67 (S): HA 3.068 3.068 3.498 -0.430 RESID 67 (S): C 174.554 174.554 173.842 0.712 RESID 67 (S): CA 58.564 58.564 58.157 0.407 RESID 67 (S): CB 62.516 62.516 61.540 0.976 RESID 67 (S): H 8.571 8.571 8.968 -0.397 RESID 68 (Y): N 130.761 130.761 123.713 7.048 RESID 68 (Y): HA 4.442 4.442 4.085 0.357 RESID 68 (Y): C 174.497 174.497 175.435 -0.938 RESID 68 (Y): CA 59.703 59.703 60.980 -1.277 RESID 68 (Y): CB 39.136 39.136 38.957 0.179 RESID 68 (Y): H 8.524 8.524 8.189 0.335 RESID 69 (D): N 116.748 116.748 113.576 3.172 RESID 69 (D): HA 4.585 4.585 4.756 -0.171 RESID 69 (D): C 176.343 176.343 174.597 1.746 RESID 69 (D): CA 52.870 52.870 52.713 0.157 RESID 69 (D): CB 41.874 41.874 43.246 -1.372 RESID 69 (D): H 6.988 6.988 7.735 -0.747 RESID 70 (S): N 123.125 123.125 113.865 9.260 RESID 70 (S): HA 4.256 4.256 4.498 -0.242 RESID 70 (S): C 177.052 177.052 175.395 1.657 RESID 70 (S): CA 60.839 60.839 58.434 2.405 RESID 70 (S): CB 62.553 62.553 64.810 -2.257 RESID 70 (S): H 8.754 8.754 8.164 0.590 RESID 71 (N): N 119.889 119.889 121.621 -1.732 RESID 71 (N): HA 4.536 4.536 4.581 -0.045 RESID 71 (N): C 176.267 176.267 175.943 0.324 RESID 71 (N): CA 55.799 55.799 55.853 -0.054 RESID 71 (N): CB 38.577 38.577 38.803 -0.226 RESID 71 (N): H 8.314 8.314 8.148 0.166 RESID 72 (S): N 112.068 112.068 111.518 0.550 RESID 72 (S): HA 4.540 4.540 4.649 -0.109 RESID 72 (S): C 173.732 173.732 173.257 0.475 RESID 72 (S): CA 57.751 57.751 57.903 -0.152 RESID 72 (S): CB 63.985 63.985 64.343 -0.358 RESID 72 (S): H 7.520 7.520 8.487 -0.967 RESID 73 (N): N 117.412 117.412 119.558 -2.146 RESID 73 (N): HA 4.476 4.476 4.365 0.111 RESID 73 (N): C 173.430 173.430 173.720 -0.290 RESID 73 (N): CA 54.537 54.537 54.594 -0.057 RESID 73 (N): CB 37.089 37.089 37.601 -0.512 RESID 73 (N): H 7.881 7.881 7.726 0.155 RESID 74 (T): N 103.610 103.610 108.670 -5.060 RESID 74 (T): HA 5.507 5.507 5.265 0.242 RESID 74 (T): C 177.237 177.237 173.552 3.685 RESID 74 (T): CA 59.633 59.633 61.059 -1.427 RESID 74 (T): CB 72.103 72.103 70.220 1.883 RESID 74 (T): H 7.727 7.727 7.661 0.066 RESID 75 (W): N 124.666 124.666 122.518 2.148 RESID 75 (W): HA 5.170 5.170 5.447 -0.277 RESID 75 (W): C 176.062 176.062 175.737 0.325 RESID 75 (W): CA 57.663 57.663 56.238 1.425 RESID 75 (W): CB 33.213 33.213 33.781 -0.568 RESID 75 (W): H 9.409 9.409 9.423 -0.014 RESID 76 (T): N 110.767 110.767 112.691 -1.924 RESID 76 (T): HA 5.092 5.092 4.911 0.181 RESID 76 (T): C 174.551 174.551 173.707 0.844 RESID 76 (T): CA 60.584 60.584 60.698 -0.114 RESID 76 (T): CB 71.472 71.472 71.424 0.048 RESID 76 (T): H 9.430 9.430 8.732 0.698 RESID 77 (I): N 121.419 121.419 123.595 -2.176 RESID 77 (I): HA 5.065 5.065 5.201 -0.136 RESID 77 (I): C 176.155 176.155 174.880 1.275 RESID 77 (I): CA 61.926 61.926 60.500 1.426 RESID 77 (I): CB 40.811 40.811 40.733 0.078 RESID 77 (I): H 9.196 9.196 8.971 0.225 RESID 78 (S): N 121.963 121.963 121.632 0.331 RESID 78 (S): HA 5.584 5.584 5.280 0.304 RESID 78 (S): CA 55.733 55.733 56.215 -0.482 RESID 78 (S): CB 65.891 65.891 66.070 -0.179 RESID 78 (S): H 9.133 9.133 8.504 0.629 RESID 79 (P): HA 3.814 3.814 4.153 -0.339 RESID 79 (P): C 178.105 178.105 176.534 1.571 RESID 79 (P): CA 62.746 62.746 62.010 0.736 RESID 79 (P): CB 30.216 30.216 31.985 -1.769 RESID 80 (V): N 121.939 121.939 121.518 0.421 RESID 80 (V): HA 3.559 3.559 3.656 -0.097 RESID 80 (V): C 177.678 177.678 177.602 0.076 RESID 80 (V): CA 66.091 66.091 65.177 0.914 RESID 80 (V): CB 31.550 31.550 31.344 0.206 RESID 80 (V): H 7.345 7.345 8.200 -0.855 RESID 81 (G): N 104.563 104.563 106.130 -1.567 RESID 81 (G): C 174.942 174.942 174.670 0.272 RESID 81 (G): CA 45.103 45.103 45.645 -0.542 RESID 81 (G): H 8.945 8.945 7.612 1.333 RESID 82 (S): N 111.874 111.874 115.298 -3.424 RESID 82 (S): HA 4.619 4.619 4.855 -0.236 RESID 82 (S): CA 55.607 55.607 56.294 -0.688 RESID 82 (S): CB 62.293 62.293 63.315 -1.022 RESID 82 (S): H 6.959 6.959 7.129 -0.170 RESID 83 (P): HA 4.329 4.329 4.512 -0.183 RESID 83 (P): C 176.569 176.569 177.025 -0.456 RESID 83 (P): CA 65.265 65.265 64.304 0.961 RESID 83 (P): CB 32.753 32.753 31.771 0.982 RESID 84 (N): N 116.421 116.421 113.463 2.958 RESID 84 (N): HA 4.982 4.982 4.581 0.401 RESID 84 (N): C 175.953 175.953 175.184 0.769 RESID 84 (N): CA 52.887 52.887 53.936 -1.049 RESID 84 (N): CB 38.821 38.821 38.197 0.624 RESID 84 (N): H 8.489 8.489 8.509 -0.020 RESID 85 (S): N 114.678 114.678 114.959 -0.281 RESID 85 (S): HA 4.613 4.613 5.226 -0.613 RESID 85 (S): C 172.917 172.917 172.365 0.552 RESID 85 (S): CA 59.267 59.267 57.792 1.475 RESID 85 (S): CB 64.480 64.480 67.379 -2.898 RESID 85 (S): H 7.982 7.982 7.717 0.265 RESID 86 (Q): N 118.988 118.988 120.367 -1.379 RESID 86 (Q): HA 5.451 5.451 5.198 0.253 RESID 86 (Q): C 179.177 179.177 174.547 4.630 RESID 86 (Q): CA 54.365 54.365 54.735 -0.370 RESID 86 (Q): CB 34.650 34.650 33.736 0.914 RESID 86 (Q): H 9.414 9.414 9.228 0.186 RESID 87 (I): N 119.732 119.732 124.774 -5.042 RESID 87 (I): HA 4.634 4.634 4.816 -0.182 RESID 87 (I): C 176.507 176.507 176.306 0.201 RESID 87 (I): CA 63.494 63.494 61.659 1.835 RESID 87 (I): CB 38.268 38.268 38.201 0.067 RESID 87 (I): H 8.863 8.863 8.743 0.120 RESID 88 (G): N 118.300 118.300 114.116 4.184 RESID 88 (G): C 170.546 170.546 172.442 -1.896 RESID 88 (G): CA 43.391 43.391 44.051 -0.660 RESID 88 (G): H 9.739 9.739 8.917 0.822 RESID 89 (W): N 126.107 126.107 121.719 4.388 RESID 89 (W): HA 4.512 4.512 4.823 -0.311 RESID 89 (W): C 176.074 176.074 176.970 -0.896 RESID 89 (W): CA 56.162 56.162 57.677 -1.515 RESID 89 (W): CB 30.349 30.349 30.585 -0.236 RESID 89 (W): H 9.872 9.872 8.349 1.523 RESID 90 (G): N 115.792 115.792 108.947 6.845 RESID 90 (G): C 174.246 174.246 173.527 0.719 RESID 90 (G): CA 45.360 45.360 44.419 0.941 RESID 90 (G): H 8.953 8.953 8.507 0.446 RESID 91 (A): N 123.941 123.941 120.916 3.025 RESID 91 (A): HA 4.231 4.231 3.810 0.421 RESID 91 (A): C 178.553 178.553 177.330 1.223 RESID 91 (A): CA 53.493 53.493 53.441 0.052 RESID 91 (A): CB 18.327 18.327 17.025 1.302 RESID 91 (A): H 8.361 8.361 8.094 0.267 RESID 92 (G): N 109.115 109.115 105.877 3.238 RESID 92 (G): C 174.443 174.443 174.115 0.328 RESID 92 (G): CA 45.222 45.222 44.216 1.006 RESID 92 (G): H 8.814 8.814 8.415 0.399 RESID 93 (N): N 114.247 114.247 116.068 -1.821 RESID 93 (N): HA 4.417 4.417 4.907 -0.490 RESID 93 (N): C 172.621 172.621 173.461 -0.840 RESID 93 (N): CA 55.183 55.183 53.942 1.241 RESID 93 (N): CB 36.270 36.270 37.747 -1.477 RESID 93 (N): H 8.623 8.623 8.710 -0.087 RESID 94 (V): N 112.572 112.572 112.476 0.096 RESID 94 (V): HA 5.100 5.100 4.537 0.563 RESID 94 (V): CA 56.702 56.702 58.133 -1.431 RESID 94 (V): CB 34.101 34.101 34.443 -0.342 RESID 94 (V): H 6.953 6.953 7.596 -0.643 RESID 95 (P): HA 4.885 4.885 4.990 -0.105 RESID 95 (P): C 176.117 176.117 176.203 -0.086 RESID 95 (P): CA 61.249 61.249 61.862 -0.613 RESID 95 (P): CB 30.763 30.763 31.684 -0.921 RESID 96 (V): N 113.170 113.170 115.865 -2.695 RESID 96 (V): HA 4.724 4.724 4.990 -0.266 RESID 96 (V): C 173.693 173.693 174.707 -1.014 RESID 96 (V): CA 58.947 58.947 58.804 0.142 RESID 96 (V): CB 37.392 37.392 35.845 1.547 RESID 96 (V): H 8.228 8.228 8.935 -0.707 RESID 97 (V): N 122.149 122.149 121.931 0.218 RESID 97 (V): HA 4.662 4.662 4.167 0.495 RESID 97 (V): C 174.817 174.817 175.138 -0.321 RESID 97 (V): CA 63.524 63.524 63.462 0.062 RESID 97 (V): CB 31.364 31.364 31.619 -0.255 RESID 97 (V): H 8.900 8.900 8.354 0.546 RESID 98 (L): N 129.879 129.879 127.116 2.763 RESID 98 (L): HA 5.052 5.052 5.186 -0.134 RESID 98 (L): CA 52.739 52.739 51.587 1.152 RESID 98 (L): CB 46.171 46.171 45.809 0.362 RESID 98 (L): H 9.327 9.327 9.080 0.247 RESID 99 (P): HA 4.774 4.774 4.825 -0.051 RESID 99 (P): CA 61.511 61.511 60.882 0.630 RESID 99 (P): CB 30.469 30.469 31.016 -0.547 RESID 100 (P): HA 3.943 3.943 4.524 -0.581 RESID 100 (P): C 177.238 177.238 175.833 1.405 RESID 100 (P): CA 63.927 63.927 63.362 0.565 RESID 100 (P): CB 32.376 32.376 31.653 0.723 RESID 101 (N): N 118.409 118.409 123.982 -5.573 RESID 101 (N): HA 4.476 4.476 4.559 -0.083 RESID 101 (N): C 170.708 170.708 173.424 -2.716 RESID 101 (N): CA 53.024 53.024 52.878 0.146 RESID 101 (N): CB 37.551 37.551 38.662 -1.111 RESID 101 (N): H 6.971 6.971 8.201 -1.230 RESID 102 (N): N 112.776 112.776 113.338 -0.562 RESID 102 (N): HA 3.787 3.787 4.094 -0.307 RESID 102 (N): C 173.806 173.806 174.090 -0.284 RESID 102 (N): CA 54.087 54.087 54.068 0.019 RESID 102 (N): CB 37.185 37.185 36.851 0.334 RESID 102 (N): H 7.970 7.970 8.285 -0.315 RESID 103 (Y): N 119.975 119.975 118.210 1.765 RESID 103 (Y): HA 4.543 4.543 4.255 0.288 RESID 103 (Y): C 175.661 175.661 175.243 0.418 RESID 103 (Y): CA 57.839 57.839 58.511 -0.672 RESID 103 (Y): CB 38.096 38.096 37.521 0.575 RESID 103 (Y): H 7.765 7.765 7.557 0.208 RESID 104 (V): N 115.353 115.353 117.268 -1.915 RESID 104 (V): HA 5.177 5.177 4.830 0.347 RESID 104 (V): C 172.244 172.244 173.931 -1.687 RESID 104 (V): CA 57.607 57.607 59.388 -1.780 RESID 104 (V): CB 35.973 35.973 35.021 0.952 RESID 104 (V): H 7.325 7.325 7.704 -0.379 RESID 105 (W): N 118.723 118.723 120.398 -1.675 RESID 105 (W): HA 4.827 4.827 5.106 -0.279 RESID 105 (W): C 175.772 175.772 175.363 0.409 RESID 105 (W): CA 54.765 54.765 55.680 -0.915 RESID 105 (W): CB 32.498 32.498 33.413 -0.915 RESID 105 (W): H 8.835 8.835 8.959 -0.124 RESID 106 (T): N 121.468 121.468 118.069 3.399 RESID 106 (T): HA 4.883 4.883 5.213 -0.330 RESID 106 (T): C 174.459 174.459 173.494 0.965 RESID 106 (T): CA 62.125 62.125 62.161 -0.036 RESID 106 (T): CB 69.467 69.467 70.350 -0.883 RESID 106 (T): H 9.571 9.571 9.164 0.407 RESID 107 (L): N 127.098 127.098 129.326 -2.228 RESID 107 (L): HA 4.822 4.822 5.234 -0.412 RESID 107 (L): C 175.229 175.229 176.419 -1.190 RESID 107 (L): CA 53.582 53.582 53.188 0.394 RESID 107 (L): CB 41.399 41.399 41.691 -0.292 RESID 107 (L): H 7.619 7.619 8.250 -0.631 RESID 108 (T): N 119.647 119.647 121.344 -1.697 RESID 108 (T): HA 4.386 4.386 4.591 -0.205 RESID 108 (T): C 173.286 173.286 172.752 0.534 RESID 108 (T): CA 62.217 62.217 61.157 1.060 RESID 108 (T): CB 70.076 70.076 71.525 -1.449 RESID 108 (T): H 8.068 8.068 8.472 -0.404 RESID 109 (L): N 130.409 130.409 128.820 1.589 RESID 109 (L): HA 3.510 3.510 4.180 -0.670 RESID 109 (L): C 175.179 175.179 176.245 -1.066 RESID 109 (L): CA 55.277 55.277 53.910 1.367 RESID 109 (L): CB 40.598 40.598 42.914 -2.317 RESID 109 (L): H 8.900 8.900 8.568 0.332 RESID 110 (T): N 120.205 120.205 117.504 2.701 RESID 110 (T): HA 4.894 4.894 4.722 0.172 RESID 110 (T): C 176.376 176.376 175.677 0.699 RESID 110 (T): CA 60.103 60.103 60.051 0.052 RESID 110 (T): CB 72.953 72.953 71.182 1.771 RESID 110 (T): H 7.665 7.665 8.677 -1.012 RESID 111 (S): N 117.022 117.022 115.729 1.293 RESID 111 (S): HA 4.190 4.190 4.239 -0.049 RESID 111 (S): C 174.720 174.720 175.166 -0.446 RESID 111 (S): CA 60.745 60.745 60.081 0.664 RESID 111 (S): CB 62.659 62.659 62.706 -0.047 RESID 111 (S): H 9.133 9.133 8.645 0.488 RESID 112 (G): N 107.314 107.314 106.061 1.253 RESID 112 (G): C 172.942 172.942 173.007 -0.065 RESID 112 (G): CA 44.142 44.142 44.739 -0.597 RESID 112 (G): H 8.239 8.239 7.647 0.592 RESID 113 (G): N 105.588 105.588 106.699 -1.111 RESID 113 (G): C 175.795 175.795 172.387 3.408 RESID 113 (G): CA 42.724 42.724 45.324 -2.600 RESID 113 (G): H 7.433 7.433 7.441 -0.008 RESID 114 (Y): N 121.585 121.585 119.623 1.962 RESID 114 (Y): HA 4.842 4.842 4.790 0.052 RESID 114 (Y): C 175.587 175.587 175.574 0.013 RESID 114 (Y): CA 61.238 61.238 59.298 1.940 RESID 114 (Y): CB 38.793 38.793 40.054 -1.261 RESID 114 (Y): H 9.691 9.691 8.458 1.233 RESID 115 (N): N 123.303 123.303 116.615 6.688 RESID 115 (N): HA 5.075 5.075 5.227 -0.152 RESID 115 (N): C 174.239 174.239 173.413 0.826 RESID 115 (N): CA 51.065 51.065 52.855 -1.790 RESID 115 (N): CB 40.542 40.542 43.180 -2.638 RESID 115 (N): H 9.363 9.363 8.737 0.626 RESID 116 (I): N 130.562 130.562 121.616 8.946 RESID 116 (I): HA 4.236 4.236 4.545 -0.309 RESID 116 (I): C 173.936 173.936 173.776 0.160 RESID 116 (I): CA 62.066 62.066 60.200 1.866 RESID 116 (I): CB 37.326 37.326 38.607 -1.281 RESID 116 (I): H 9.468 9.468 8.552 0.916 RESID 117 (Q): N 121.811 121.811 124.958 -3.147 RESID 117 (Q): HA 5.870 5.870 4.759 1.111 RESID 117 (Q): C 177.747 177.747 174.669 3.078 RESID 117 (Q): CA 53.156 53.156 53.484 -0.329 RESID 117 (Q): CB 37.420 37.420 33.687 3.733 RESID 117 (Q): H 8.836 8.836 8.618 0.218 RESID 118 (D): N 116.489 116.489 120.794 -4.305 RESID 118 (D): HA 4.827 4.827 4.507 0.320 RESID 118 (D): C 178.434 178.434 177.719 0.715 RESID 118 (D): CA 54.701 54.701 54.179 0.522 RESID 118 (D): CB 39.993 39.993 41.404 -1.411 RESID 118 (D): H 9.492 9.492 8.229 1.263 RESID 119 (G): N 113.761 113.761 105.999 7.762 RESID 119 (G): C 174.130 174.130 174.996 -0.866 RESID 119 (G): CA 46.711 46.711 46.873 -0.162 RESID 119 (G): H 10.193 10.193 8.874 1.319 RESID 120 (K): N 114.165 114.165 118.040 -3.875 RESID 120 (K): HA 4.346 4.346 4.599 -0.253 RESID 120 (K): C 175.032 175.032 175.664 -0.632 RESID 120 (K): CA 55.737 55.737 54.775 0.962 RESID 120 (K): CB 32.698 32.698 33.053 -0.354 RESID 120 (K): H 6.552 6.552 7.984 -1.432 RESID 121 (R): N 116.377 116.377 116.346 0.031 RESID 121 (R): HA 3.562 3.562 4.144 -0.582 RESID 121 (R): C 175.048 175.048 176.914 -1.866 RESID 121 (R): CA 58.164 58.164 57.428 0.736 RESID 121 (R): CB 26.672 26.672 26.791 -0.119 RESID 121 (R): H 7.608 7.608 8.000 -0.392 RESID 122 (T): N 113.874 113.874 110.418 3.456 RESID 122 (T): HA 4.518 4.518 4.170 0.348 RESID 122 (T): C 175.283 175.283 174.627 0.656 RESID 122 (T): CA 62.744 62.744 64.502 -1.758 RESID 122 (T): CB 71.739 71.739 69.549 2.191 RESID 122 (T): H 11.293 11.293 8.169 3.124 RESID 123 (V): N 118.928 118.928 113.565 5.363 RESID 123 (V): HA 4.786 4.786 4.862 -0.076 RESID 123 (V): C 174.592 174.592 173.590 1.002 RESID 123 (V): CA 60.369 60.369 59.471 0.898 RESID 123 (V): CB 37.229 37.229 35.310 1.919 RESID 123 (V): H 8.265 8.265 8.224 0.041 RESID 124 (S): N 112.714 112.714 114.273 -1.559 RESID 124 (S): HA 5.812 5.812 5.118 0.694 RESID 124 (S): C 175.334 175.334 173.606 1.728 RESID 124 (S): CA 57.979 57.979 57.461 0.518 RESID 124 (S): CB 67.321 67.321 66.085 1.236 RESID 124 (S): H 9.127 9.127 8.794 0.333 RESID 125 (W): N 125.209 125.209 124.843 0.366 RESID 125 (W): HA 5.627 5.627 5.066 0.561 RESID 125 (W): C 178.008 178.008 177.272 0.736 RESID 125 (W): CA 55.392 55.392 56.426 -1.034 RESID 125 (W): CB 29.926 29.926 28.997 0.929 RESID 125 (W): H 8.887 8.887 8.681 0.206 RESID 126 (S): N 119.520 119.520 115.479 4.041 RESID 126 (S): HA 5.432 5.432 5.556 -0.124 RESID 126 (S): C 171.577 171.577 172.640 -1.063 RESID 126 (S): CA 58.607 58.607 57.403 1.204 RESID 126 (S): CB 66.261 66.261 66.683 -0.422 RESID 126 (S): H 9.869 9.869 9.314 0.555 RESID 127 (L): N 113.677 113.677 117.935 -4.258 RESID 127 (L): HA 5.130 5.130 4.572 0.558 RESID 127 (L): C 176.487 176.487 174.894 1.593 RESID 127 (L): CA 52.512 52.512 53.964 -1.452 RESID 127 (L): CB 43.580 43.580 45.346 -1.766 RESID 127 (L): H 6.534 6.534 8.645 -2.111 RESID 128 (N): N 121.694 121.694 116.522 5.172 RESID 128 (N): HA 4.660 4.660 4.854 -0.194 RESID 128 (N): C 175.425 175.425 175.690 -0.265 RESID 128 (N): CA 55.952 55.952 54.005 1.947 RESID 128 (N): CB 39.232 39.232 41.107 -1.875 RESID 128 (N): H 8.680 8.680 9.121 -0.442 RESID 129 (N): N 118.808 118.808 117.888 0.920 RESID 129 (N): HA 4.986 4.986 4.904 0.082 RESID 129 (N): C 175.767 175.767 174.867 0.900 RESID 129 (N): CA 54.061 54.061 53.055 1.006 RESID 129 (N): CB 41.171 41.171 40.246 0.925 RESID 129 (N): H 10.684 10.684 8.728 1.956 RESID 130 (A): N 127.747 127.747 123.317 4.430 RESID 130 (A): HA 3.556 3.556 4.007 -0.451 RESID 130 (A): C 172.520 172.520 175.812 -3.292 RESID 130 (A): CA 52.587 52.587 53.443 -0.856 RESID 130 (A): CB 16.178 16.178 17.119 -0.941 RESID 130 (A): H 10.346 10.346 8.126 2.220 RESID 131 (T): N 105.530 105.530 110.798 -5.268 RESID 131 (T): HA 4.446 4.446 4.694 -0.248 RESID 131 (T): C 173.606 173.606 173.923 -0.317 RESID 131 (T): CA 58.311 58.311 60.041 -1.730 RESID 131 (T): CB 71.614 71.614 71.256 0.358 RESID 131 (T): H 7.048 7.048 7.769 -0.721 RESID 132 (A): N 121.772 121.772 123.755 -1.983 RESID 132 (A): HA 3.730 3.730 4.141 -0.411 RESID 132 (A): C 178.759 178.759 178.341 0.418 RESID 132 (A): CA 54.238 54.238 52.605 1.633 RESID 132 (A): CB 18.371 18.371 19.035 -0.664 RESID 132 (A): H 8.932 8.932 8.325 0.607 RESID 133 (G): N 113.923 113.923 109.425 4.498 RESID 133 (G): C 173.425 173.425 174.656 -1.231 RESID 133 (G): CA 45.223 45.223 45.086 0.137 RESID 133 (G): H 8.961 8.961 8.745 0.216 RESID 134 (E): N 123.206 123.206 120.800 2.406 RESID 134 (E): HA 3.954 3.954 4.293 -0.339 RESID 134 (E): C 176.144 176.144 174.826 1.318 RESID 134 (E): CA 57.261 57.261 56.009 1.252 RESID 134 (E): CB 31.079 31.079 30.918 0.161 RESID 134 (E): H 7.582 7.582 7.527 0.055 RESID 135 (E): N 121.970 121.970 120.490 1.480 RESID 135 (E): HA 4.319 4.319 5.006 -0.687 RESID 135 (E): C 175.674 175.674 176.112 -0.438 RESID 135 (E): CA 55.936 55.936 54.767 1.169 RESID 135 (E): CB 28.741 28.741 32.665 -3.924 RESID 135 (E): H 8.257 8.257 8.542 -0.285 RESID 136 (V): N 123.620 123.620 124.949 -1.329 RESID 136 (V): HA 3.692 3.692 3.938 -0.246 RESID 136 (V): C 173.701 173.701 175.803 -2.102 RESID 136 (V): CA 63.687 63.687 64.126 -0.439 RESID 136 (V): CB 31.940 31.940 31.727 0.213 RESID 136 (V): H 7.217 7.217 8.507 -1.290 RESID 137 (S): N 118.884 118.884 119.402 -0.518 RESID 137 (S): HA 4.893 4.893 4.838 0.055 RESID 137 (S): C 173.718 173.718 173.210 0.508 RESID 137 (S): CA 57.808 57.808 56.964 0.844 RESID 137 (S): CB 64.943 64.943 66.619 -1.676 RESID 137 (S): H 8.474 8.474 8.734 -0.260 RESID 138 (I): N 124.104 124.104 120.694 3.410 RESID 138 (I): HA 4.133 4.133 5.043 -0.910 RESID 138 (I): C 176.077 176.077 175.985 0.092 RESID 138 (I): CA 61.039 61.039 59.899 1.140 RESID 138 (I): CB 38.718 38.718 41.527 -2.809 RESID 138 (I): H 7.932 7.932 8.446 -0.514 RESID 139 (G): N 115.613 115.613 112.600 3.013 RESID 139 (G): C 171.871 171.871 172.198 -0.327 RESID 139 (G): CA 47.216 47.216 45.476 1.740 RESID 139 (G): H 8.505 8.505 8.712 -0.207 RESID 140 (A): N 128.898 128.898 122.871 6.027 RESID 140 (A): HA 4.372 4.372 4.399 -0.027 RESID 140 (A): C 177.939 177.939 177.620 0.319 RESID 140 (A): CA 52.665 52.665 52.264 0.401 RESID 140 (A): CB 19.190 19.190 19.433 -0.242 RESID 140 (A): H 8.520 8.520 8.304 0.216 RESID 141 (D): N 120.771 120.771 119.368 1.403 RESID 141 (D): HA 4.580 4.580 4.407 0.173 RESID 141 (D): C 175.295 175.295 174.894 0.401 RESID 141 (D): CA 53.658 53.658 54.243 -0.585 RESID 141 (D): CB 40.514 40.514 41.201 -0.687 RESID 141 (D): H 8.516 8.516 8.318 0.198 RESID 142 (A): N 125.510 125.510 122.233 3.277 RESID 142 (A): HA 4.488 4.488 4.575 -0.087 RESID 142 (A): C 177.697 177.697 176.168 1.529 RESID 142 (A): CA 51.905 51.905 51.548 0.357 RESID 142 (A): CB 21.518 21.518 21.804 -0.286 RESID 142 (A): H 7.859 7.859 8.359 -0.500 RESID 143 (T): N 118.345 118.345 113.293 5.052 RESID 143 (T): HA 3.700 3.700 4.432 -0.732 RESID 143 (T): C 175.422 175.422 174.986 0.436 RESID 143 (T): CA 64.609 64.609 62.572 2.038 RESID 143 (T): CB 69.243 69.243 69.500 -0.257 RESID 143 (T): H 8.256 8.256 8.687 -0.431 RESID 144 (F): N 118.570 118.570 116.128 2.442 RESID 144 (F): HA 4.318 4.318 4.781 -0.463 RESID 144 (F): C 176.217 176.217 174.227 1.990 RESID 144 (F): CA 61.381 61.381 57.752 3.629 RESID 144 (F): CB 39.462 39.462 39.941 -0.479 RESID 144 (F): H 8.717 8.717 7.548 1.169 RESID 145 (S): N 113.661 113.661 111.568 2.093 RESID 145 (S): HA 4.850 4.850 4.298 0.552 RESID 145 (S): C 176.622 176.622 173.728 2.894 RESID 145 (S): CA 59.453 59.453 57.547 1.907 RESID 145 (S): CB 62.390 62.390 64.155 -1.765 RESID 145 (S): H 8.676 8.676 7.398 1.278 RESID 146 (G): N 109.232 109.232 108.124 1.108 RESID 146 (G): C 174.279 174.279 172.763 1.516 RESID 146 (G): CA 44.879 44.879 44.717 0.163 RESID 146 (G): H 7.458 7.458 8.208 -0.750 RESID 147 (R): N 123.018 123.018 118.936 4.082 RESID 147 (R): HA 5.432 5.432 4.785 0.647 RESID 147 (R): C 173.815 173.815 174.224 -0.409 RESID 147 (R): CA 52.273 52.273 54.714 -2.441 RESID 147 (R): CB 32.740 32.740 34.476 -1.736 RESID 147 (R): H 7.569 7.569 7.195 0.374 RESID 148 (W): N 118.416 118.416 119.924 -1.508 RESID 148 (W): HA 4.831 4.831 5.311 -0.480 RESID 148 (W): C 174.346 174.346 174.522 -0.176 RESID 148 (W): CA 55.649 55.649 56.713 -1.064 RESID 148 (W): CB 31.991 31.991 33.180 -1.189 RESID 148 (W): H 8.710 8.710 9.223 -0.513 RESID 149 (V): N 125.860 125.860 117.986 7.874 RESID 149 (V): HA 4.119 4.119 4.440 -0.321 RESID 149 (V): C 173.558 173.558 173.935 -0.377 RESID 149 (V): CA 61.708 61.708 60.973 0.735 RESID 149 (V): CB 32.459 32.459 35.532 -3.073 RESID 149 (V): H 9.694 9.694 8.896 0.798 RESID 150 (I): N 125.094 125.094 123.282 1.812 RESID 150 (I): HA 4.834 4.834 5.004 -0.170 RESID 150 (I): C 175.551 175.551 175.197 0.354 RESID 150 (I): CA 60.985 60.985 59.544 1.441 RESID 150 (I): CB 38.754 38.754 41.174 -2.420 RESID 150 (I): H 7.745 7.745 8.060 -0.315 RESID 151 (E): N 126.812 126.812 123.677 3.135 RESID 151 (E): HA 4.865 4.865 4.753 0.112 RESID 151 (E): C 174.295 174.295 174.517 -0.222 RESID 151 (E): CA 54.687 54.687 54.694 -0.007 RESID 151 (E): CB 33.871 33.871 34.330 -0.459 RESID 151 (E): H 8.929 8.929 8.689 0.240 RESID 152 (K): N 126.748 126.748 124.124 2.624 RESID 152 (K): HA 3.836 3.836 4.014 -0.178 RESID 152 (K): C 176.297 176.297 175.677 0.620 RESID 152 (K): CA 57.492 57.492 55.796 1.696 RESID 152 (K): CB 33.304 33.304 33.003 0.301 RESID 152 (K): H 8.661 8.661 8.520 0.141 N HA C CA CB H RESID 3 (H): -0.304 ----- ----- -0.086 -2.335 0.433 RESID 4 (H): 4.086 -0.005 ----- -0.453 -1.389 0.450 RESID 6 (H): ----- ----- ----- ----- -1.039 ----- RESID 10 (H): ----- ----- -0.447 0.245 -2.353 ----- RESID 11 (S): 4.668 0.557 1.131 -0.456 1.207 0.733 RESID 12 (G): 5.576 ----- -0.787 0.284 ----- 0.365 RESID 13 (D): -1.338 0.411 -0.037 -1.884 0.176 -0.351 RESID 14 (S): 5.048 -0.184 ----- 0.941 -0.882 0.658 RESID 15 (P): ----- -0.196 -0.921 0.124 -0.223 ----- RESID 16 (A): 0.894 0.248 0.085 -1.837 0.079 -0.324 RESID 17 (V): 4.866 0.122 -0.231 -0.659 -0.627 0.190 RESID 18 (T): 5.043 0.016 0.301 -1.165 0.775 0.132 RESID 19 (L): 1.737 0.262 -0.790 -0.512 1.719 -0.373 RESID 20 (S): -3.318 0.010 0.906 -0.325 0.065 -0.750 RESID 21 (A): 1.107 -0.278 0.700 1.355 0.592 0.359 RESID 22 (G): -2.735 ----- -1.511 0.222 ----- -0.423 RESID 23 (N): 1.521 0.209 0.655 -1.136 -1.027 -0.324 RESID 24 (Y): 0.891 -0.122 1.177 1.040 0.056 0.786 RESID 25 (I): 2.507 0.101 0.907 0.796 -0.267 0.010 RESID 26 (I): 1.559 -0.202 0.097 0.275 0.386 0.516 RESID 27 (Y): -2.203 0.682 0.334 -0.521 0.683 0.298 RESID 28 (N): 1.872 -0.446 -2.179 1.277 1.702 -0.311 RESID 29 (R): -6.297 -0.340 -3.863 1.222 0.396 -0.757 RESID 30 (V): -0.669 -0.022 0.397 -0.244 -2.205 1.154 RESID 31 (L): 7.980 0.472 3.407 -2.701 4.962 0.910 RESID 32 (S): 4.585 0.362 ----- 1.062 -2.591 1.334 RESID 33 (P): ----- -0.458 -2.417 -0.277 -3.116 ----- RESID 34 (R): -8.510 0.262 -0.452 -1.759 0.393 -0.933 RESID 35 (G): 4.502 ----- -0.788 2.018 ----- 0.644 RESID 36 (E): -1.896 -0.251 1.299 0.882 -3.255 0.163 RESID 37 (K): 2.557 0.372 0.515 -0.509 0.914 0.075 RESID 38 (L): 0.404 -0.718 -0.559 -0.270 -1.278 1.536 RESID 39 (A): -0.690 -0.190 2.336 0.514 0.107 -0.162 RESID 40 (L): 5.743 -0.626 0.500 2.053 0.904 1.060 RESID 41 (T): 7.454 -0.351 -1.076 1.846 0.154 0.678 RESID 42 (Y): 1.650 0.600 ----- -3.704 0.108 0.624 RESID 43 (P): ----- 0.072 ----- 0.477 -0.325 ----- RESID 44 (G): ----- ----- -1.924 0.992 ----- ----- RESID 45 (R): -3.240 -0.044 0.882 -0.379 1.818 -0.724 RESID 46 (Q): 0.893 0.063 -0.058 0.394 1.366 0.283 RESID 47 (R): -3.457 -0.472 -1.138 1.414 -0.045 0.978 RESID 48 (T): 4.671 0.051 ----- 1.452 1.405 0.476 RESID 49 (P): ----- -0.464 -1.472 2.017 0.484 ----- RESID 50 (V): 0.821 0.059 -1.888 -0.340 0.983 0.137 RESID 51 (T): -9.198 0.167 1.106 -1.714 1.664 -1.628 RESID 52 (V): -13.378 0.420 0.995 -2.101 -0.073 -0.474 RESID 53 (S): -5.703 ----- ----- ----- -0.976 -0.626 RESID 54 (P): ----- 0.008 1.321 0.712 -0.343 ----- RESID 55 (L): 4.653 0.286 2.074 0.155 1.447 0.310 RESID 56 (D): -0.740 -0.066 0.506 -0.642 -2.947 0.131 RESID 57 (G): 0.131 ----- 0.011 0.902 ----- -0.445 RESID 58 (S): 0.536 -0.123 0.777 1.285 0.467 0.305 RESID 59 (S): -0.720 -0.096 0.987 1.169 -0.245 0.146 RESID 60 (E): -1.626 0.196 -0.299 1.555 -1.910 0.686 RESID 61 (Q): 1.674 0.149 -2.787 -1.051 -3.048 -0.187 RESID 62 (A): -0.417 0.640 0.969 -0.913 0.285 -0.331 RESID 63 (W): 4.033 -0.532 -1.367 -0.161 -1.721 0.488 RESID 64 (I): 7.789 -0.656 3.122 1.426 -1.676 0.955 RESID 65 (L): 10.018 -0.026 0.935 0.941 -2.850 0.257 RESID 66 (R): -1.106 -0.090 -0.835 1.096 -0.786 -0.128 RESID 67 (S): -1.585 -0.430 0.712 0.407 0.976 -0.397 RESID 68 (Y): 7.048 0.357 -0.938 -1.277 0.179 0.335 RESID 69 (D): 3.172 -0.171 1.746 0.157 -1.372 -0.747 RESID 70 (S): 9.260 -0.242 1.657 2.405 -2.257 0.590 RESID 71 (N): -1.732 -0.045 0.324 -0.054 -0.226 0.166 RESID 72 (S): 0.550 -0.109 0.475 -0.152 -0.358 -0.967 RESID 73 (N): -2.146 0.111 -0.290 -0.057 -0.512 0.155 RESID 74 (T): -5.060 0.242 3.685 -1.427 1.883 0.066 RESID 75 (W): 2.148 -0.277 0.325 1.425 -0.568 -0.014 RESID 76 (T): -1.924 0.181 0.844 -0.114 0.048 0.698 RESID 77 (I): -2.176 -0.136 1.275 1.426 0.078 0.225 RESID 78 (S): 0.331 0.304 ----- -0.482 -0.179 0.629 RESID 79 (P): ----- -0.339 1.571 0.736 -1.769 ----- RESID 80 (V): 0.421 -0.097 0.076 0.914 0.206 -0.855 RESID 81 (G): -1.567 ----- 0.272 -0.542 ----- 1.333 RESID 82 (S): -3.424 -0.236 ----- -0.688 -1.022 -0.170 RESID 83 (P): ----- -0.183 -0.456 0.961 0.982 ----- RESID 84 (N): 2.958 0.401 0.769 -1.049 0.624 -0.020 RESID 85 (S): -0.281 -0.613 0.552 1.475 -2.898 0.265 RESID 86 (Q): -1.379 0.253 4.630 -0.370 0.914 0.186 RESID 87 (I): -5.042 -0.182 0.201 1.835 0.067 0.120 RESID 88 (G): 4.184 ----- -1.896 -0.660 ----- 0.822 RESID 89 (W): 4.388 -0.311 -0.896 -1.515 -0.236 1.523 RESID 90 (G): 6.845 ----- 0.719 0.941 ----- 0.446 RESID 91 (A): 3.025 0.421 1.223 0.052 1.302 0.267 RESID 92 (G): 3.238 ----- 0.328 1.006 ----- 0.399 RESID 93 (N): -1.821 -0.490 -0.840 1.241 -1.477 -0.087 RESID 94 (V): 0.096 0.563 ----- -1.431 -0.342 -0.643 RESID 95 (P): ----- -0.105 -0.086 -0.613 -0.921 ----- RESID 96 (V): -2.695 -0.266 -1.014 0.142 1.547 -0.707 RESID 97 (V): 0.218 0.495 -0.321 0.062 -0.255 0.546 RESID 98 (L): 2.763 -0.134 ----- 1.152 0.362 0.247 RESID 99 (P): ----- -0.051 ----- 0.630 -0.547 ----- RESID 100 (P): ----- -0.581 1.405 0.565 0.723 ----- RESID 101 (N): -5.573 -0.083 -2.716 0.146 -1.111 -1.230 RESID 102 (N): -0.562 -0.307 -0.284 0.019 0.334 -0.315 RESID 103 (Y): 1.765 0.288 0.418 -0.672 0.575 0.208 RESID 104 (V): -1.915 0.347 -1.687 -1.780 0.952 -0.379 RESID 105 (W): -1.675 -0.279 0.409 -0.915 -0.915 -0.124 RESID 106 (T): 3.399 -0.330 0.965 -0.036 -0.883 0.407 RESID 107 (L): -2.228 -0.412 -1.190 0.394 -0.292 -0.631 RESID 108 (T): -1.697 -0.205 0.534 1.060 -1.449 -0.404 RESID 109 (L): 1.589 -0.670 -1.066 1.367 -2.317 0.332 RESID 110 (T): 2.701 0.172 0.699 0.052 1.771 -1.012 RESID 111 (S): 1.293 -0.049 -0.446 0.664 -0.047 0.488 RESID 112 (G): 1.253 ----- -0.065 -0.597 ----- 0.592 RESID 113 (G): -1.111 ----- 3.408 -2.600 ----- -0.008 RESID 114 (Y): 1.962 0.052 0.013 1.940 -1.261 1.233 RESID 115 (N): 6.688 -0.152 0.826 -1.790 -2.638 0.626 RESID 116 (I): 8.946 -0.309 0.160 1.866 -1.281 0.916 RESID 117 (Q): -3.147 1.111 3.078 -0.329 3.733 0.218 RESID 118 (D): -4.305 0.320 0.715 0.522 -1.411 1.263 RESID 119 (G): 7.762 ----- -0.866 -0.162 ----- 1.319 RESID 120 (K): -3.875 -0.253 -0.632 0.962 -0.354 -1.432 RESID 121 (R): 0.031 -0.582 -1.866 0.736 -0.119 -0.392 RESID 122 (T): 3.456 0.348 0.656 -1.758 2.191 3.124 RESID 123 (V): 5.363 -0.076 1.002 0.898 1.919 0.041 RESID 124 (S): -1.559 0.694 1.728 0.518 1.236 0.333 RESID 125 (W): 0.366 0.561 0.736 -1.034 0.929 0.206 RESID 126 (S): 4.041 -0.124 -1.063 1.204 -0.422 0.555 RESID 127 (L): -4.258 0.558 1.593 -1.452 -1.766 -2.111 RESID 128 (N): 5.172 -0.194 -0.265 1.947 -1.875 -0.442 RESID 129 (N): 0.920 0.082 0.900 1.006 0.925 1.956 RESID 130 (A): 4.430 -0.451 -3.292 -0.856 -0.941 2.220 RESID 131 (T): -5.268 -0.248 -0.317 -1.730 0.358 -0.721 RESID 132 (A): -1.983 -0.411 0.418 1.633 -0.664 0.607 RESID 133 (G): 4.498 ----- -1.231 0.137 ----- 0.216 RESID 134 (E): 2.406 -0.339 1.318 1.252 0.161 0.055 RESID 135 (E): 1.480 -0.687 -0.438 1.169 -3.924 -0.285 RESID 136 (V): -1.329 -0.246 -2.102 -0.439 0.213 -1.290 RESID 137 (S): -0.518 0.055 0.508 0.844 -1.676 -0.260 RESID 138 (I): 3.410 -0.910 0.092 1.140 -2.809 -0.514 RESID 139 (G): 3.013 ----- -0.327 1.740 ----- -0.207 RESID 140 (A): 6.027 -0.027 0.319 0.401 -0.242 0.216 RESID 141 (D): 1.403 0.173 0.401 -0.585 -0.687 0.198 RESID 142 (A): 3.277 -0.087 1.529 0.357 -0.286 -0.500 RESID 143 (T): 5.052 -0.732 0.436 2.038 -0.257 -0.431 RESID 144 (F): 2.442 -0.463 1.990 3.629 -0.479 1.169 RESID 145 (S): 2.093 0.552 2.894 1.907 -1.765 1.278 RESID 146 (G): 1.108 ----- 1.516 0.163 ----- -0.750 RESID 147 (R): 4.082 0.647 -0.409 -2.441 -1.736 0.374 RESID 148 (W): -1.508 -0.480 -0.176 -1.064 -1.189 -0.513 RESID 149 (V): 7.874 -0.321 -0.377 0.735 -3.073 0.798 RESID 150 (I): 1.812 -0.170 0.354 1.441 -2.420 -0.315 RESID 151 (E): 3.135 0.112 -0.222 -0.007 -0.459 0.240 RESID 152 (K): 2.624 -0.178 0.620 1.696 0.301 0.141 DATA CS_STAT_INFO N RMS: 4.017 ppm Count: 134 Average Difference: -0.986 +/- 3.909 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 159 Average Difference: 0.023 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.370 ppm Count: 133 Average Difference: -0.200 +/- 1.361 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 145 Average Difference: -0.195 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.470 ppm Count: 131 Average Difference: 0.339 +/- 1.436 ppm DATA CS_STAT_INFO HN RMS: 0.758 ppm Count: 134 Average Difference: -0.148 +/- 0.746 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 107.743 2.172 RESID 2 (G): C 174.091 174.091 172.576 1.515 RESID 2 (G): CA 45.028 45.028 45.096 -0.068 RESID 2 (G): H 8.434 8.434 8.175 0.259 RESID 3 (H): N 117.650 117.650 116.841 0.809 RESID 3 (H): CA 55.369 55.369 56.056 -0.687 RESID 3 (H): CB 28.871 28.871 30.820 -1.949 RESID 3 (H): H 8.324 8.324 7.923 0.401 RESID 4 (H): N 119.132 119.132 115.829 3.303 RESID 4 (H): HA 4.644 4.644 4.833 -0.189 RESID 4 (H): CA 55.337 55.337 56.361 -1.024 RESID 4 (H): CB 29.115 29.115 30.212 -1.097 RESID 4 (H): H 8.502 8.502 8.040 0.462 RESID 6 (H): CB 29.308 29.308 29.722 -0.414 RESID 10 (H): C 174.264 174.264 174.285 -0.021 RESID 10 (H): CA 55.507 55.507 56.151 -0.644 RESID 10 (H): CB 29.374 29.374 32.464 -3.090 RESID 11 (S): N 118.350 118.350 120.671 -2.321 RESID 11 (S): HA 4.407 4.407 4.566 -0.159 RESID 11 (S): C 174.835 174.835 174.383 0.452 RESID 11 (S): CA 58.711 58.711 58.048 0.663 RESID 11 (S): CB 63.792 63.792 65.096 -1.304 RESID 11 (S): H 8.453 8.453 8.358 0.095 RESID 12 (G): N 111.081 111.081 108.565 2.516 RESID 12 (G): C 173.879 173.879 173.179 0.700 RESID 12 (G): CA 45.406 45.406 44.987 0.419 RESID 12 (G): H 8.459 8.459 6.801 1.658 RESID 13 (D): N 120.072 120.072 119.019 1.053 RESID 13 (D): HA 4.652 4.652 5.043 -0.391 RESID 13 (D): C 175.977 175.977 174.169 1.808 RESID 13 (D): CA 54.177 54.177 52.800 1.377 RESID 13 (D): CB 41.122 41.122 42.645 -1.523 RESID 13 (D): H 8.159 8.159 7.528 0.631 RESID 14 (S): N 116.998 116.998 114.160 2.838 RESID 14 (S): HA 4.747 4.747 4.742 0.005 RESID 14 (S): CA 56.503 56.503 55.425 1.078 RESID 14 (S): CB 63.472 63.472 65.134 -1.662 RESID 14 (S): H 8.224 8.224 8.249 -0.025 RESID 15 (P): HA 4.427 4.427 4.503 -0.076 RESID 15 (P): C 176.373 176.373 177.929 -1.556 RESID 15 (P): CA 63.239 63.239 63.217 0.022 RESID 15 (P): CB 32.142 32.142 32.357 -0.215 RESID 16 (A): N 124.265 124.265 124.349 -0.084 RESID 16 (A): HA 4.343 4.343 4.080 0.263 RESID 16 (A): C 177.516 177.516 177.301 0.215 RESID 16 (A): CA 52.409 52.409 54.696 -2.287 RESID 16 (A): CB 19.302 19.302 19.129 0.173 RESID 16 (A): H 8.302 8.302 8.886 -0.584 RESID 17 (V): N 119.472 119.472 114.118 5.354 RESID 17 (V): HA 4.232 4.232 4.072 0.160 RESID 17 (V): C 176.267 176.267 176.054 0.213 RESID 17 (V): CA 62.242 62.242 63.007 -0.765 RESID 17 (V): CB 32.976 32.976 33.219 -0.243 RESID 17 (V): H 8.045 8.045 7.721 0.324 RESID 18 (T): N 117.998 117.998 111.776 6.222 RESID 18 (T): HA 4.454 4.454 4.538 -0.084 RESID 18 (T): C 174.187 174.187 173.965 0.222 RESID 18 (T): CA 61.550 61.550 61.911 -0.361 RESID 18 (T): CB 70.159 70.159 68.969 1.190 RESID 18 (T): H 8.266 8.266 8.094 0.172 RESID 19 (L): N 125.153 125.153 123.302 1.851 RESID 19 (L): HA 4.261 4.261 4.329 -0.068 RESID 19 (L): C 175.616 175.616 176.471 -0.855 RESID 19 (L): CA 55.426 55.426 56.180 -0.754 RESID 19 (L): CB 43.375 43.375 42.271 1.104 RESID 19 (L): H 8.060 8.060 7.958 0.102 RESID 20 (S): N 114.457 114.457 117.249 -2.792 RESID 20 (S): HA 4.928 4.928 4.917 0.011 RESID 20 (S): C 174.117 174.117 173.296 0.821 RESID 20 (S): CA 56.526 56.526 57.017 -0.491 RESID 20 (S): CB 65.679 65.679 65.454 0.225 RESID 20 (S): H 7.266 7.266 8.038 -0.772 RESID 21 (A): N 125.397 125.397 124.452 0.945 RESID 21 (A): HA 4.684 4.684 4.856 -0.172 RESID 21 (A): C 177.941 177.941 177.308 0.633 RESID 21 (A): CA 53.763 53.763 52.416 1.347 RESID 21 (A): CB 19.209 19.209 18.806 0.403 RESID 21 (A): H 8.984 8.984 8.600 0.384 RESID 22 (G): N 109.452 109.452 112.298 -2.846 RESID 22 (G): C 170.335 170.335 171.939 -1.604 RESID 22 (G): CA 45.362 45.362 45.489 -0.127 RESID 22 (G): H 8.405 8.405 8.691 -0.286 RESID 23 (N): N 119.618 119.618 118.735 0.883 RESID 23 (N): HA 5.847 5.847 5.710 0.137 RESID 23 (N): C 175.150 175.150 174.699 0.451 RESID 23 (N): CA 51.790 51.790 53.263 -1.473 RESID 23 (N): CB 38.741 38.741 40.399 -1.658 RESID 23 (N): H 8.086 8.086 8.514 -0.428 RESID 24 (Y): N 120.830 120.830 119.367 1.463 RESID 24 (Y): HA 5.226 5.226 5.372 -0.146 RESID 24 (Y): C 175.585 175.585 174.434 1.151 RESID 24 (Y): CA 58.125 58.125 57.023 1.102 RESID 24 (Y): CB 43.818 43.818 43.726 0.092 RESID 24 (Y): H 9.915 9.915 9.129 0.786 RESID 25 (I): N 116.462 116.462 114.103 2.359 RESID 25 (I): HA 5.042 5.042 4.923 0.119 RESID 25 (I): C 175.136 175.136 174.192 0.944 RESID 25 (I): CA 60.603 60.603 59.823 0.780 RESID 25 (I): CB 41.194 41.194 41.356 -0.162 RESID 25 (I): H 9.211 9.211 9.104 0.107 RESID 26 (I): N 124.301 124.301 123.075 1.226 RESID 26 (I): HA 4.964 4.964 5.150 -0.186 RESID 26 (I): C 174.761 174.761 174.687 0.074 RESID 26 (I): CA 60.592 60.592 60.330 0.262 RESID 26 (I): CB 41.053 41.053 40.627 0.426 RESID 26 (I): H 9.545 9.545 8.962 0.583 RESID 27 (Y): N 121.435 121.435 123.642 -2.207 RESID 27 (Y): HA 6.177 6.177 5.573 0.604 RESID 27 (Y): C 173.904 173.904 173.659 0.245 RESID 27 (Y): CA 54.623 54.623 55.138 -0.515 RESID 27 (Y): CB 41.781 41.781 41.130 0.651 RESID 27 (Y): H 9.380 9.380 9.142 0.238 RESID 28 (N): N 122.035 122.035 120.032 2.003 RESID 28 (N): HA 3.764 3.764 4.311 -0.547 RESID 28 (N): C 174.302 174.302 176.706 -2.404 RESID 28 (N): CA 55.126 55.126 53.714 1.412 RESID 28 (N): CB 41.406 41.406 39.350 2.055 RESID 28 (N): H 8.473 8.473 8.754 -0.281 RESID 29 (R): N 121.102 121.102 127.379 -6.277 RESID 29 (R): HA 3.844 3.844 4.159 -0.315 RESID 29 (R): C 173.572 173.572 177.214 -3.642 RESID 29 (R): CA 59.310 59.310 58.299 1.011 RESID 29 (R): CB 30.412 30.412 30.371 0.041 RESID 29 (R): H 7.757 7.757 8.345 -0.588 RESID 30 (V): N 118.325 118.325 117.471 0.854 RESID 30 (V): HA 3.929 3.929 4.099 -0.170 RESID 30 (V): C 176.163 176.163 175.732 0.431 RESID 30 (V): CA 62.580 62.580 62.263 0.317 RESID 30 (V): CB 30.309 30.309 32.354 -2.045 RESID 30 (V): H 8.960 8.960 8.332 0.628 RESID 31 (L): N 125.358 125.358 118.437 6.921 RESID 31 (L): HA 4.467 4.467 3.988 0.479 RESID 31 (L): C 179.102 179.102 175.574 3.528 RESID 31 (L): CA 54.037 54.037 56.644 -2.607 RESID 31 (L): CB 45.624 45.624 40.610 5.014 RESID 31 (L): H 8.840 8.840 7.760 1.080 RESID 32 (S): N 116.871 116.871 112.992 3.879 RESID 32 (S): HA 5.351 5.351 5.066 0.285 RESID 32 (S): CA 57.278 57.278 56.072 1.206 RESID 32 (S): CB 62.111 62.111 64.856 -2.745 RESID 32 (S): H 9.279 9.279 7.931 1.348 RESID 33 (P): HA 3.854 3.854 4.301 -0.447 RESID 33 (P): C 175.113 175.113 177.458 -2.345 RESID 33 (P): CA 65.280 65.280 65.700 -0.420 RESID 33 (P): CB 28.497 28.497 31.615 -3.118 RESID 34 (R): N 110.154 110.154 118.632 -8.478 RESID 34 (R): HA 4.466 4.466 4.222 0.244 RESID 34 (R): C 176.792 176.792 177.193 -0.401 RESID 34 (R): CA 54.474 54.474 56.115 -1.641 RESID 34 (R): CB 30.594 30.594 30.150 0.444 RESID 34 (R): H 7.229 7.229 8.147 -0.918 RESID 35 (G): N 110.075 110.075 105.616 4.459 RESID 35 (G): C 173.280 173.280 174.063 -0.783 RESID 35 (G): CA 46.991 46.991 44.982 2.009 RESID 35 (G): H 8.564 8.564 7.958 0.606 RESID 36 (E): N 116.756 116.756 118.692 -1.936 RESID 36 (E): HA 4.340 4.340 4.599 -0.259 RESID 36 (E): C 176.837 176.837 175.618 1.219 RESID 36 (E): CA 54.943 54.943 53.961 0.982 RESID 36 (E): CB 30.163 30.163 33.406 -3.243 RESID 36 (E): H 7.744 7.744 7.571 0.173 RESID 37 (K): N 123.737 123.737 120.837 2.900 RESID 37 (K): HA 4.401 4.401 4.024 0.377 RESID 37 (K): C 176.061 176.061 175.619 0.442 RESID 37 (K): CA 56.873 56.873 57.663 -0.790 RESID 37 (K): CB 33.647 33.647 32.787 0.860 RESID 37 (K): H 8.646 8.646 8.554 0.092 RESID 38 (L): N 126.529 126.529 124.705 1.824 RESID 38 (L): HA 4.226 4.226 4.841 -0.615 RESID 38 (L): C 174.352 174.352 174.745 -0.393 RESID 38 (L): CA 53.322 53.322 53.623 -0.301 RESID 38 (L): CB 41.666 41.666 43.098 -1.432 RESID 38 (L): H 10.448 10.448 8.885 1.563 RESID 39 (A): N 126.895 126.895 127.743 -0.848 RESID 39 (A): HA 5.227 5.227 5.476 -0.249 RESID 39 (A): C 178.749 178.749 176.793 1.956 RESID 39 (A): CA 50.226 50.226 49.492 0.734 RESID 39 (A): CB 21.509 21.509 21.251 0.258 RESID 39 (A): H 8.758 8.758 8.890 -0.132 RESID 40 (L): N 126.597 126.597 122.781 3.816 RESID 40 (L): HA 4.337 4.337 4.698 -0.361 RESID 40 (L): C 178.329 178.329 177.924 0.405 RESID 40 (L): CA 56.886 56.886 55.746 1.140 RESID 40 (L): CB 43.309 43.309 41.718 1.591 RESID 40 (L): H 9.642 9.642 8.766 0.876 RESID 41 (T): N 126.452 126.452 119.982 6.470 RESID 41 (T): HA 4.914 4.914 5.437 -0.523 RESID 41 (T): C 172.464 172.464 173.093 -0.629 RESID 41 (T): CA 63.267 63.267 61.385 1.882 RESID 41 (T): CB 71.866 71.866 72.160 -0.294 RESID 41 (T): H 9.790 9.790 9.198 0.592 RESID 42 (Y): N 130.518 130.518 126.688 3.830 RESID 42 (Y): HA 5.083 5.083 5.060 0.023 RESID 42 (Y): CA 53.910 53.910 54.723 -0.813 RESID 42 (Y): CB 39.107 39.107 40.264 -1.157 RESID 42 (Y): H 9.413 9.413 8.812 0.601 RESID 43 (P): HA 4.461 4.461 4.159 0.302 RESID 43 (P): CA 63.438 63.438 63.594 -0.157 RESID 43 (P): CB 32.675 32.675 32.037 0.638 RESID 44 (G): C 171.689 171.689 173.493 -1.804 RESID 44 (G): CA 45.669 45.669 44.103 1.566 RESID 45 (R): N 113.951 113.951 117.061 -3.110 RESID 45 (R): HA 4.557 4.557 4.664 -0.107 RESID 45 (R): C 175.167 175.167 174.109 1.058 RESID 45 (R): CA 54.144 54.144 54.285 -0.141 RESID 45 (R): CB 33.350 33.350 31.587 1.763 RESID 45 (R): H 6.426 6.426 7.303 -0.877 RESID 46 (Q): N 119.093 119.093 119.431 -0.338 RESID 46 (Q): HA 4.423 4.423 4.340 0.083 RESID 46 (Q): C 177.310 177.310 177.094 0.216 RESID 46 (Q): CA 56.636 56.636 55.162 1.474 RESID 46 (Q): CB 30.478 30.478 29.352 1.127 RESID 46 (Q): H 8.684 8.684 8.323 0.361 RESID 47 (R): N 113.762 113.762 120.554 -6.792 RESID 47 (R): HA 3.511 3.511 3.941 -0.430 RESID 47 (R): C 174.095 174.095 174.830 -0.735 RESID 47 (R): CA 58.815 58.815 56.996 1.819 RESID 47 (R): CB 27.785 27.785 28.536 -0.751 RESID 47 (R): H 9.748 9.748 8.661 1.087 RESID 48 (T): N 114.684 114.684 111.146 3.538 RESID 48 (T): HA 4.906 4.906 4.907 -0.001 RESID 48 (T): CA 60.152 60.152 58.746 1.406 RESID 48 (T): CB 72.019 72.019 70.505 1.514 RESID 48 (T): H 8.141 8.141 7.762 0.379 RESID 49 (P): HA 4.342 4.342 4.770 -0.428 RESID 49 (P): C 175.445 175.445 176.790 -1.345 RESID 49 (P): CA 64.097 64.097 62.322 1.776 RESID 49 (P): CB 32.827 32.827 32.478 0.349 RESID 50 (V): N 123.235 123.235 121.017 2.218 RESID 50 (V): HA 3.916 3.916 3.989 -0.073 RESID 50 (V): C 174.498 174.498 176.579 -2.081 RESID 50 (V): CA 64.022 64.022 63.278 0.744 RESID 50 (V): CB 32.277 32.277 31.874 0.403 RESID 50 (V): H 8.185 8.185 8.198 -0.013 RESID 51 (T): N 113.767 113.767 117.075 -3.308 RESID 51 (T): HA 5.340 5.340 5.392 -0.052 RESID 51 (T): C 174.791 174.791 173.191 1.600 RESID 51 (T): CA 59.203 59.203 59.621 -0.418 RESID 51 (T): CB 72.699 72.699 72.003 0.696 RESID 51 (T): H 7.049 7.049 8.759 -1.710 RESID 52 (V): N 107.297 107.297 120.186 -12.889 RESID 52 (V): HA 5.502 5.502 4.971 0.531 RESID 52 (V): C 175.630 175.630 173.843 1.787 RESID 52 (V): CA 58.533 58.533 59.993 -1.460 RESID 52 (V): CB 34.843 34.843 35.463 -0.620 RESID 52 (V): H 8.051 8.051 8.411 -0.360 RESID 53 (S): N 114.419 114.419 122.498 -8.079 RESID 53 (S): CB 64.703 64.703 65.920 -1.217 RESID 53 (S): H 8.648 8.648 9.157 -0.509 RESID 54 (P): HA 4.757 4.757 4.497 0.260 RESID 54 (P): C 177.708 177.708 176.360 1.348 RESID 54 (P): CA 63.398 63.398 63.554 -0.156 RESID 54 (P): CB 31.916 31.916 32.146 -0.230 RESID 55 (L): N 128.615 128.615 125.144 3.471 RESID 55 (L): HA 4.486 4.486 4.171 0.315 RESID 55 (L): C 178.618 178.618 176.626 1.992 RESID 55 (L): CA 56.290 56.290 55.839 0.451 RESID 55 (L): CB 43.540 43.540 42.124 1.416 RESID 55 (L): H 8.680 8.680 8.420 0.260 RESID 56 (D): N 126.056 126.056 127.249 -1.193 RESID 56 (D): HA 4.725 4.725 4.791 -0.066 RESID 56 (D): C 177.449 177.449 176.975 0.474 RESID 56 (D): CA 53.278 53.278 53.809 -0.532 RESID 56 (D): CB 41.006 41.006 43.840 -2.833 RESID 56 (D): H 9.686 9.686 9.632 0.054 RESID 57 (G): N 109.161 109.161 109.840 -0.679 RESID 57 (G): C 174.411 174.411 174.642 -0.231 RESID 57 (G): CA 46.036 46.036 45.589 0.447 RESID 57 (G): H 8.138 8.138 8.600 -0.462 RESID 58 (S): N 116.057 116.057 115.081 0.976 RESID 58 (S): HA 4.311 4.311 4.443 -0.132 RESID 58 (S): C 177.216 177.216 176.158 1.058 RESID 58 (S): CA 58.466 58.466 57.512 0.954 RESID 58 (S): CB 64.620 64.620 64.924 -0.304 RESID 58 (S): H 8.162 8.162 7.405 0.757 RESID 59 (S): N 119.805 119.805 115.522 4.283 RESID 59 (S): HA 4.041 4.041 4.095 -0.054 RESID 59 (S): C 176.656 176.656 175.093 1.563 RESID 59 (S): CA 61.602 61.602 61.769 -0.167 RESID 59 (S): CB 62.661 62.661 62.880 -0.220 RESID 59 (S): H 9.019 9.019 8.919 0.100 RESID 60 (E): N 118.614 118.614 116.831 1.783 RESID 60 (E): HA 4.241 4.241 4.275 -0.034 RESID 60 (E): C 177.218 177.218 176.744 0.474 RESID 60 (E): CA 59.511 59.511 56.770 2.740 RESID 60 (E): CB 27.719 27.719 29.031 -1.312 RESID 60 (E): H 8.519 8.519 7.972 0.547 RESID 61 (Q): N 118.739 118.739 118.645 0.094 RESID 61 (Q): HA 5.161 5.161 5.076 0.085 RESID 61 (Q): C 173.161 173.161 175.702 -2.541 RESID 61 (Q): CA 54.258 54.258 55.237 -0.979 RESID 61 (Q): CB 27.939 27.939 31.440 -3.501 RESID 61 (Q): H 7.666 7.666 7.982 -0.316 RESID 62 (A): N 122.479 122.479 123.059 -0.580 RESID 62 (A): HA 5.068 5.068 4.454 0.614 RESID 62 (A): C 176.567 176.567 175.611 0.956 RESID 62 (A): CA 51.141 51.141 52.076 -0.935 RESID 62 (A): CB 20.693 20.693 20.429 0.264 RESID 62 (A): H 7.228 7.228 7.532 -0.304 RESID 63 (W): N 124.886 124.886 120.940 3.946 RESID 63 (W): HA 4.960 4.960 5.522 -0.562 RESID 63 (W): C 174.271 174.271 175.609 -1.338 RESID 63 (W): CA 55.876 55.876 55.962 -0.086 RESID 63 (W): CB 32.019 32.019 33.663 -1.644 RESID 63 (W): H 9.568 9.568 8.970 0.598 RESID 64 (I): N 122.573 122.573 114.811 7.762 RESID 64 (I): HA 4.716 4.716 5.357 -0.641 RESID 64 (I): C 177.143 177.143 173.991 3.152 RESID 64 (I): CA 61.031 61.031 59.522 1.509 RESID 64 (I): CB 40.329 40.329 42.098 -1.769 RESID 64 (I): H 10.260 10.260 9.228 1.032 RESID 65 (L): N 132.354 132.354 123.084 9.270 RESID 65 (L): HA 5.500 5.500 5.329 0.171 RESID 65 (L): C 177.014 177.014 176.010 1.004 RESID 65 (L): CA 54.239 54.239 53.416 0.823 RESID 65 (L): CB 42.436 42.436 44.134 -1.698 RESID 65 (L): H 9.424 9.424 9.092 0.332 RESID 66 (R): N 120.491 120.491 123.592 -3.101 RESID 66 (R): HA 4.870 4.870 4.906 -0.036 RESID 66 (R): C 175.205 175.205 175.039 0.166 RESID 66 (R): CA 54.930 54.930 54.631 0.299 RESID 66 (R): CB 32.930 32.930 34.015 -1.085 RESID 66 (R): H 8.395 8.395 8.902 -0.507 RESID 67 (S): N 119.783 119.783 118.315 1.468 RESID 67 (S): HA 3.068 3.068 3.586 -0.518 RESID 67 (S): C 174.554 174.554 173.508 1.046 RESID 67 (S): CA 58.564 58.564 59.086 -0.522 RESID 67 (S): CB 62.516 62.516 63.227 -0.711 RESID 67 (S): H 8.571 8.571 8.724 -0.153 RESID 68 (Y): N 130.761 130.761 126.103 4.658 RESID 68 (Y): HA 4.442 4.442 4.593 -0.151 RESID 68 (Y): C 174.497 174.497 174.531 -0.034 RESID 68 (Y): CA 59.703 59.703 58.537 1.166 RESID 68 (Y): CB 39.136 39.136 41.347 -2.211 RESID 68 (Y): H 8.524 8.524 8.215 0.309 RESID 69 (D): N 116.748 116.748 120.321 -3.573 RESID 69 (D): HA 4.585 4.585 4.726 -0.141 RESID 69 (D): C 176.343 176.343 176.342 0.001 RESID 69 (D): CA 52.870 52.870 53.691 -0.821 RESID 69 (D): CB 41.874 41.874 41.728 0.146 RESID 69 (D): H 6.988 6.988 7.952 -0.964 RESID 70 (S): N 123.125 123.125 121.676 1.449 RESID 70 (S): HA 4.256 4.256 4.133 0.123 RESID 70 (S): C 177.052 177.052 175.647 1.405 RESID 70 (S): CA 60.839 60.839 60.877 -0.038 RESID 70 (S): CB 62.553 62.553 63.163 -0.610 RESID 70 (S): H 8.754 8.754 8.727 0.027 RESID 71 (N): N 119.889 119.889 117.782 2.107 RESID 71 (N): HA 4.536 4.536 4.662 -0.126 RESID 71 (N): C 176.267 176.267 175.836 0.431 RESID 71 (N): CA 55.799 55.799 55.337 0.462 RESID 71 (N): CB 38.577 38.577 38.789 -0.212 RESID 71 (N): H 8.314 8.314 8.231 0.083 RESID 72 (S): N 112.068 112.068 113.590 -1.522 RESID 72 (S): HA 4.540 4.540 4.595 -0.055 RESID 72 (S): C 173.732 173.732 173.532 0.200 RESID 72 (S): CA 57.751 57.751 57.954 -0.203 RESID 72 (S): CB 63.985 63.985 64.838 -0.853 RESID 72 (S): H 7.520 7.520 7.899 -0.379 RESID 73 (N): N 117.412 117.412 119.478 -2.066 RESID 73 (N): HA 4.476 4.476 4.507 -0.031 RESID 73 (N): C 173.430 173.430 173.455 -0.025 RESID 73 (N): CA 54.537 54.537 54.338 0.199 RESID 73 (N): CB 37.089 37.089 37.525 -0.436 RESID 73 (N): H 7.881 7.881 8.092 -0.211 RESID 74 (T): N 103.610 103.610 108.367 -4.757 RESID 74 (T): HA 5.507 5.507 5.480 0.027 RESID 74 (T): C 177.237 177.237 173.868 3.369 RESID 74 (T): CA 59.633 59.633 60.746 -1.113 RESID 74 (T): CB 72.103 72.103 70.632 1.471 RESID 74 (T): H 7.727 7.727 7.668 0.059 RESID 75 (W): N 124.666 124.666 123.561 1.105 RESID 75 (W): HA 5.170 5.170 5.336 -0.166 RESID 75 (W): C 176.062 176.062 175.620 0.442 RESID 75 (W): CA 57.663 57.663 56.623 1.040 RESID 75 (W): CB 33.213 33.213 33.688 -0.475 RESID 75 (W): H 9.409 9.409 9.276 0.133 RESID 76 (T): N 110.767 110.767 113.096 -2.329 RESID 76 (T): HA 5.092 5.092 4.969 0.123 RESID 76 (T): C 174.551 174.551 173.809 0.742 RESID 76 (T): CA 60.584 60.584 60.779 -0.195 RESID 76 (T): CB 71.472 71.472 71.153 0.319 RESID 76 (T): H 9.430 9.430 9.388 0.042 RESID 77 (I): N 121.419 121.419 123.863 -2.444 RESID 77 (I): HA 5.065 5.065 5.293 -0.228 RESID 77 (I): C 176.155 176.155 174.880 1.275 RESID 77 (I): CA 61.926 61.926 60.259 1.667 RESID 77 (I): CB 40.811 40.811 41.230 -0.419 RESID 77 (I): H 9.196 9.196 9.040 0.156 RESID 78 (S): N 121.963 121.963 120.230 1.733 RESID 78 (S): HA 5.584 5.584 5.201 0.383 RESID 78 (S): CA 55.733 55.733 55.841 -0.108 RESID 78 (S): CB 65.891 65.891 65.041 0.850 RESID 78 (S): H 9.133 9.133 8.615 0.518 RESID 79 (P): HA 3.814 3.814 4.092 -0.278 RESID 79 (P): C 178.105 178.105 177.776 0.329 RESID 79 (P): CA 62.746 62.746 61.813 0.933 RESID 79 (P): CB 30.216 30.216 31.813 -1.597 RESID 80 (V): N 121.939 121.939 121.509 0.430 RESID 80 (V): HA 3.559 3.559 3.742 -0.183 RESID 80 (V): C 177.678 177.678 177.047 0.631 RESID 80 (V): CA 66.091 66.091 64.748 1.344 RESID 80 (V): CB 31.550 31.550 31.360 0.190 RESID 80 (V): H 7.345 7.345 8.334 -0.989 RESID 81 (G): N 104.563 104.563 107.325 -2.762 RESID 81 (G): C 174.942 174.942 174.928 0.014 RESID 81 (G): CA 45.103 45.103 45.809 -0.706 RESID 81 (G): H 8.945 8.945 7.736 1.209 RESID 82 (S): N 111.874 111.874 115.828 -3.954 RESID 82 (S): HA 4.619 4.619 5.171 -0.552 RESID 82 (S): CA 55.607 55.607 56.106 -0.499 RESID 82 (S): CB 62.293 62.293 64.034 -1.742 RESID 82 (S): H 6.959 6.959 7.570 -0.611 RESID 83 (P): HA 4.329 4.329 4.324 0.005 RESID 83 (P): C 176.569 176.569 176.524 0.045 RESID 83 (P): CA 65.265 65.265 63.864 1.401 RESID 83 (P): CB 32.753 32.753 31.709 1.044 RESID 84 (N): N 116.421 116.421 112.437 3.984 RESID 84 (N): HA 4.982 4.982 4.599 0.383 RESID 84 (N): C 175.953 175.953 174.776 1.177 RESID 84 (N): CA 52.887 52.887 53.666 -0.779 RESID 84 (N): CB 38.821 38.821 38.166 0.655 RESID 84 (N): H 8.489 8.489 8.554 -0.065 RESID 85 (S): N 114.678 114.678 114.253 0.425 RESID 85 (S): HA 4.613 4.613 5.078 -0.465 RESID 85 (S): C 172.917 172.917 172.243 0.674 RESID 85 (S): CA 59.267 59.267 57.638 1.629 RESID 85 (S): CB 64.480 64.480 67.178 -2.698 RESID 85 (S): H 7.982 7.982 7.641 0.341 RESID 86 (Q): N 118.988 118.988 115.918 3.070 RESID 86 (Q): HA 5.451 5.451 5.125 0.326 RESID 86 (Q): C 179.177 179.177 174.545 4.632 RESID 86 (Q): CA 54.365 54.365 54.662 -0.297 RESID 86 (Q): CB 34.650 34.650 32.427 2.223 RESID 86 (Q): H 9.414 9.414 9.132 0.282 RESID 87 (I): N 119.732 119.732 121.037 -1.305 RESID 87 (I): HA 4.634 4.634 4.610 0.024 RESID 87 (I): C 176.507 176.507 176.886 -0.379 RESID 87 (I): CA 63.494 63.494 62.032 1.462 RESID 87 (I): CB 38.268 38.268 38.185 0.083 RESID 87 (I): H 8.863 8.863 8.788 0.075 RESID 88 (G): N 118.300 118.300 113.758 4.542 RESID 88 (G): C 170.546 170.546 172.581 -2.035 RESID 88 (G): CA 43.391 43.391 44.003 -0.612 RESID 88 (G): H 9.739 9.739 9.015 0.724 RESID 89 (W): N 126.107 126.107 121.312 4.795 RESID 89 (W): HA 4.512 4.512 4.952 -0.440 RESID 89 (W): C 176.074 176.074 177.015 -0.941 RESID 89 (W): CA 56.162 56.162 57.987 -1.825 RESID 89 (W): CB 30.349 30.349 30.600 -0.251 RESID 89 (W): H 9.872 9.872 8.310 1.562 RESID 90 (G): N 115.792 115.792 107.215 8.577 RESID 90 (G): C 174.246 174.246 173.396 0.850 RESID 90 (G): CA 45.360 45.360 44.657 0.703 RESID 90 (G): H 8.953 8.953 8.477 0.476 RESID 91 (A): N 123.941 123.941 121.026 2.915 RESID 91 (A): HA 4.231 4.231 3.805 0.426 RESID 91 (A): C 178.553 178.553 177.254 1.299 RESID 91 (A): CA 53.493 53.493 53.411 0.082 RESID 91 (A): CB 18.327 18.327 17.099 1.228 RESID 91 (A): H 8.361 8.361 8.136 0.225 RESID 92 (G): N 109.115 109.115 105.844 3.271 RESID 92 (G): C 174.443 174.443 174.119 0.324 RESID 92 (G): CA 45.222 45.222 44.230 0.992 RESID 92 (G): H 8.814 8.814 8.409 0.405 RESID 93 (N): N 114.247 114.247 116.435 -2.188 RESID 93 (N): HA 4.417 4.417 4.924 -0.507 RESID 93 (N): C 172.621 172.621 173.563 -0.942 RESID 93 (N): CA 55.183 55.183 54.101 1.082 RESID 93 (N): CB 36.270 36.270 37.538 -1.268 RESID 93 (N): H 8.623 8.623 8.675 -0.052 RESID 94 (V): N 112.572 112.572 111.979 0.593 RESID 94 (V): HA 5.100 5.100 4.687 0.413 RESID 94 (V): CA 56.702 56.702 58.062 -1.360 RESID 94 (V): CB 34.101 34.101 34.907 -0.806 RESID 94 (V): H 6.953 6.953 7.642 -0.689 RESID 95 (P): HA 4.885 4.885 5.005 -0.120 RESID 95 (P): C 176.117 176.117 175.734 0.383 RESID 95 (P): CA 61.249 61.249 61.762 -0.513 RESID 95 (P): CB 30.763 30.763 31.820 -1.057 RESID 96 (V): N 113.170 113.170 123.309 -10.139 RESID 96 (V): HA 4.724 4.724 4.549 0.175 RESID 96 (V): C 173.693 173.693 175.279 -1.586 RESID 96 (V): CA 58.947 58.947 61.325 -2.378 RESID 96 (V): CB 37.392 37.392 36.161 1.230 RESID 96 (V): H 8.228 8.228 9.092 -0.864 RESID 97 (V): N 122.149 122.149 126.702 -4.553 RESID 97 (V): HA 4.662 4.662 4.495 0.167 RESID 97 (V): C 174.817 174.817 175.058 -0.241 RESID 97 (V): CA 63.524 63.524 63.428 0.096 RESID 97 (V): CB 31.364 31.364 31.630 -0.266 RESID 97 (V): H 8.900 8.900 8.572 0.328 RESID 98 (L): N 129.879 129.879 127.487 2.392 RESID 98 (L): HA 5.052 5.052 5.071 -0.019 RESID 98 (L): CA 52.739 52.739 51.725 1.014 RESID 98 (L): CB 46.171 46.171 45.578 0.593 RESID 98 (L): H 9.327 9.327 9.250 0.077 RESID 99 (P): HA 4.774 4.774 4.541 0.233 RESID 99 (P): CA 61.511 61.511 62.134 -0.623 RESID 99 (P): CB 30.469 30.469 31.164 -0.695 RESID 100 (P): HA 3.943 3.943 4.496 -0.553 RESID 100 (P): C 177.238 177.238 175.529 1.709 RESID 100 (P): CA 63.927 63.927 63.554 0.373 RESID 100 (P): CB 32.376 32.376 31.508 0.868 RESID 101 (N): N 118.409 118.409 123.913 -5.504 RESID 101 (N): HA 4.476 4.476 4.505 -0.029 RESID 101 (N): C 170.708 170.708 173.688 -2.980 RESID 101 (N): CA 53.024 53.024 52.611 0.413 RESID 101 (N): CB 37.551 37.551 38.468 -0.916 RESID 101 (N): H 6.971 6.971 8.278 -1.307 RESID 102 (N): N 112.776 112.776 114.408 -1.632 RESID 102 (N): HA 3.787 3.787 4.065 -0.278 RESID 102 (N): C 173.806 173.806 174.364 -0.558 RESID 102 (N): CA 54.087 54.087 53.908 0.179 RESID 102 (N): CB 37.185 37.185 36.180 1.005 RESID 102 (N): H 7.970 7.970 8.227 -0.257 RESID 103 (Y): N 119.975 119.975 117.853 2.122 RESID 103 (Y): HA 4.543 4.543 4.219 0.324 RESID 103 (Y): C 175.661 175.661 175.462 0.199 RESID 103 (Y): CA 57.839 57.839 59.074 -1.235 RESID 103 (Y): CB 38.096 38.096 37.551 0.545 RESID 103 (Y): H 7.765 7.765 8.192 -0.427 RESID 104 (V): N 115.353 115.353 115.385 -0.032 RESID 104 (V): HA 5.177 5.177 4.993 0.184 RESID 104 (V): C 172.244 172.244 174.064 -1.820 RESID 104 (V): CA 57.607 57.607 59.416 -1.809 RESID 104 (V): CB 35.973 35.973 35.415 0.558 RESID 104 (V): H 7.325 7.325 7.613 -0.288 RESID 105 (W): N 118.723 118.723 120.369 -1.646 RESID 105 (W): HA 4.827 4.827 5.159 -0.332 RESID 105 (W): C 175.772 175.772 175.285 0.487 RESID 105 (W): CA 54.765 54.765 55.801 -1.036 RESID 105 (W): CB 32.498 32.498 33.208 -0.710 RESID 105 (W): H 8.835 8.835 8.971 -0.136 RESID 106 (T): N 121.468 121.468 118.041 3.427 RESID 106 (T): HA 4.883 4.883 5.299 -0.416 RESID 106 (T): C 174.459 174.459 174.202 0.257 RESID 106 (T): CA 62.125 62.125 62.122 0.003 RESID 106 (T): CB 69.467 69.467 70.124 -0.657 RESID 106 (T): H 9.571 9.571 9.164 0.407 RESID 107 (L): N 127.098 127.098 129.162 -2.064 RESID 107 (L): HA 4.822 4.822 4.972 -0.150 RESID 107 (L): C 175.229 175.229 176.420 -1.191 RESID 107 (L): CA 53.582 53.582 52.794 0.788 RESID 107 (L): CB 41.399 41.399 39.656 1.743 RESID 107 (L): H 7.619 7.619 8.149 -0.530 RESID 108 (T): N 119.647 119.647 118.987 0.660 RESID 108 (T): HA 4.386 4.386 4.368 0.018 RESID 108 (T): C 173.286 173.286 173.309 -0.023 RESID 108 (T): CA 62.217 62.217 62.564 -0.347 RESID 108 (T): CB 70.076 70.076 69.827 0.249 RESID 108 (T): H 8.068 8.068 7.795 0.273 RESID 109 (L): N 130.409 130.409 126.785 3.624 RESID 109 (L): HA 3.510 3.510 4.471 -0.961 RESID 109 (L): C 175.179 175.179 176.087 -0.908 RESID 109 (L): CA 55.277 55.277 53.333 1.944 RESID 109 (L): CB 40.598 40.598 44.704 -4.106 RESID 109 (L): H 8.900 8.900 8.391 0.509 RESID 110 (T): N 120.205 120.205 115.316 4.889 RESID 110 (T): HA 4.894 4.894 4.740 0.154 RESID 110 (T): C 176.376 176.376 175.500 0.876 RESID 110 (T): CA 60.103 60.103 60.440 -0.337 RESID 110 (T): CB 72.953 72.953 70.772 2.181 RESID 110 (T): H 7.665 7.665 8.476 -0.811 RESID 111 (S): N 117.022 117.022 114.241 2.781 RESID 111 (S): HA 4.190 4.190 4.240 -0.050 RESID 111 (S): C 174.720 174.720 175.230 -0.510 RESID 111 (S): CA 60.745 60.745 59.336 1.409 RESID 111 (S): CB 62.659 62.659 62.778 -0.118 RESID 111 (S): H 9.133 9.133 8.662 0.471 RESID 112 (G): N 107.314 107.314 108.454 -1.140 RESID 112 (G): C 172.942 172.942 172.768 0.174 RESID 112 (G): CA 44.142 44.142 45.280 -1.138 RESID 112 (G): H 8.239 8.239 7.449 0.790 RESID 113 (G): N 105.588 105.588 107.212 -1.624 RESID 113 (G): C 175.795 175.795 171.503 4.292 RESID 113 (G): CA 42.724 42.724 45.757 -3.033 RESID 113 (G): H 7.433 7.433 7.231 0.202 RESID 114 (Y): N 121.585 121.585 117.440 4.145 RESID 114 (Y): HA 4.842 4.842 5.534 -0.692 RESID 114 (Y): C 175.587 175.587 174.488 1.099 RESID 114 (Y): CA 61.238 61.238 56.443 4.795 RESID 114 (Y): CB 38.793 38.793 43.336 -4.543 RESID 114 (Y): H 9.691 9.691 8.819 0.872 RESID 115 (N): N 123.303 123.303 116.938 6.365 RESID 115 (N): HA 5.075 5.075 5.305 -0.230 RESID 115 (N): C 174.239 174.239 173.276 0.963 RESID 115 (N): CA 51.065 51.065 52.554 -1.489 RESID 115 (N): CB 40.542 40.542 43.048 -2.506 RESID 115 (N): H 9.363 9.363 9.021 0.342 RESID 116 (I): N 130.562 130.562 120.059 10.503 RESID 116 (I): HA 4.236 4.236 4.621 -0.385 RESID 116 (I): C 173.936 173.936 173.592 0.344 RESID 116 (I): CA 62.066 62.066 59.932 2.134 RESID 116 (I): CB 37.326 37.326 39.148 -1.822 RESID 116 (I): H 9.468 9.468 8.515 0.953 RESID 117 (Q): N 121.811 121.811 124.115 -2.304 RESID 117 (Q): HA 5.870 5.870 4.873 0.997 RESID 117 (Q): C 177.747 177.747 174.149 3.598 RESID 117 (Q): CA 53.156 53.156 53.574 -0.418 RESID 117 (Q): CB 37.420 37.420 32.657 4.763 RESID 117 (Q): H 8.836 8.836 8.292 0.544 RESID 118 (D): N 116.489 116.489 120.177 -3.688 RESID 118 (D): HA 4.827 4.827 4.643 0.184 RESID 118 (D): C 178.434 178.434 177.626 0.808 RESID 118 (D): CA 54.701 54.701 53.077 1.624 RESID 118 (D): CB 39.993 39.993 41.772 -1.778 RESID 118 (D): H 9.492 9.492 8.394 1.098 RESID 119 (G): N 113.761 113.761 105.867 7.894 RESID 119 (G): C 174.130 174.130 174.954 -0.824 RESID 119 (G): CA 46.711 46.711 46.561 0.150 RESID 119 (G): H 10.193 10.193 8.736 1.457 RESID 120 (K): N 114.165 114.165 117.752 -3.587 RESID 120 (K): HA 4.346 4.346 4.313 0.033 RESID 120 (K): C 175.032 175.032 176.522 -1.490 RESID 120 (K): CA 55.737 55.737 56.127 -0.390 RESID 120 (K): CB 32.698 32.698 32.787 -0.089 RESID 120 (K): H 6.552 6.552 8.202 -1.650 RESID 121 (R): N 116.377 116.377 115.701 0.676 RESID 121 (R): HA 3.562 3.562 4.098 -0.536 RESID 121 (R): C 175.048 175.048 176.751 -1.703 RESID 121 (R): CA 58.164 58.164 57.343 0.821 RESID 121 (R): CB 26.672 26.672 27.538 -0.866 RESID 121 (R): H 7.608 7.608 8.008 -0.401 RESID 122 (T): N 113.874 113.874 110.174 3.700 RESID 122 (T): HA 4.518 4.518 4.230 0.288 RESID 122 (T): C 175.283 175.283 174.668 0.615 RESID 122 (T): CA 62.744 62.744 63.461 -0.717 RESID 122 (T): CB 71.739 71.739 69.576 2.163 RESID 122 (T): H 11.293 11.293 8.324 2.969 RESID 123 (V): N 118.928 118.928 113.905 5.023 RESID 123 (V): HA 4.786 4.786 4.826 -0.040 RESID 123 (V): C 174.592 174.592 173.338 1.254 RESID 123 (V): CA 60.369 60.369 60.370 -0.001 RESID 123 (V): CB 37.229 37.229 34.945 2.284 RESID 123 (V): H 8.265 8.265 7.484 0.781 RESID 124 (S): N 112.714 112.714 113.849 -1.135 RESID 124 (S): HA 5.812 5.812 5.018 0.794 RESID 124 (S): C 175.334 175.334 173.403 1.931 RESID 124 (S): CA 57.979 57.979 56.742 1.237 RESID 124 (S): CB 67.321 67.321 65.636 1.685 RESID 124 (S): H 9.127 9.127 8.647 0.480 RESID 125 (W): N 125.209 125.209 123.890 1.319 RESID 125 (W): HA 5.627 5.627 5.099 0.528 RESID 125 (W): C 178.008 178.008 177.140 0.868 RESID 125 (W): CA 55.392 55.392 56.646 -1.254 RESID 125 (W): CB 29.926 29.926 28.805 1.121 RESID 125 (W): H 8.887 8.887 8.684 0.203 RESID 126 (S): N 119.520 119.520 116.710 2.810 RESID 126 (S): HA 5.432 5.432 5.397 0.035 RESID 126 (S): C 171.577 171.577 172.932 -1.355 RESID 126 (S): CA 58.607 58.607 57.373 1.234 RESID 126 (S): CB 66.261 66.261 66.864 -0.603 RESID 126 (S): H 9.869 9.869 9.247 0.622 RESID 127 (L): N 113.677 113.677 118.757 -5.080 RESID 127 (L): HA 5.130 5.130 4.661 0.469 RESID 127 (L): C 176.487 176.487 175.987 0.500 RESID 127 (L): CA 52.512 52.512 52.506 0.006 RESID 127 (L): CB 43.580 43.580 44.306 -0.726 RESID 127 (L): H 6.534 6.534 8.574 -2.040 RESID 128 (N): N 121.694 121.694 116.202 5.492 RESID 128 (N): HA 4.660 4.660 4.808 -0.148 RESID 128 (N): C 175.425 175.425 175.184 0.241 RESID 128 (N): CA 55.952 55.952 54.266 1.686 RESID 128 (N): CB 39.232 39.232 41.234 -2.002 RESID 128 (N): H 8.680 8.680 9.047 -0.367 RESID 129 (N): N 118.808 118.808 116.611 2.197 RESID 129 (N): HA 4.986 4.986 4.894 0.092 RESID 129 (N): C 175.767 175.767 175.101 0.666 RESID 129 (N): CA 54.061 54.061 52.993 1.068 RESID 129 (N): CB 41.171 41.171 41.566 -0.395 RESID 129 (N): H 10.684 10.684 8.695 1.989 RESID 130 (A): N 127.747 127.747 122.038 5.709 RESID 130 (A): HA 3.556 3.556 3.975 -0.419 RESID 130 (A): C 172.520 172.520 175.635 -3.115 RESID 130 (A): CA 52.587 52.587 53.095 -0.508 RESID 130 (A): CB 16.178 16.178 17.555 -1.377 RESID 130 (A): H 10.346 10.346 8.566 1.780 RESID 131 (T): N 105.530 105.530 109.967 -4.437 RESID 131 (T): HA 4.446 4.446 4.493 -0.047 RESID 131 (T): C 173.606 173.606 174.087 -0.481 RESID 131 (T): CA 58.311 58.311 59.857 -1.546 RESID 131 (T): CB 71.614 71.614 70.152 1.462 RESID 131 (T): H 7.048 7.048 7.570 -0.522 RESID 132 (A): N 121.772 121.772 123.565 -1.793 RESID 132 (A): HA 3.730 3.730 4.157 -0.427 RESID 132 (A): C 178.759 178.759 178.787 -0.028 RESID 132 (A): CA 54.238 54.238 52.939 1.299 RESID 132 (A): CB 18.371 18.371 18.816 -0.445 RESID 132 (A): H 8.932 8.932 8.113 0.819 RESID 133 (G): N 113.923 113.923 112.851 1.072 RESID 133 (G): C 173.425 173.425 174.425 -1.000 RESID 133 (G): CA 45.223 45.223 45.314 -0.091 RESID 133 (G): H 8.961 8.961 8.502 0.459 RESID 134 (E): N 123.206 123.206 121.103 2.103 RESID 134 (E): HA 3.954 3.954 4.275 -0.321 RESID 134 (E): C 176.144 176.144 176.246 -0.102 RESID 134 (E): CA 57.261 57.261 56.102 1.159 RESID 134 (E): CB 31.079 31.079 30.802 0.277 RESID 134 (E): H 7.582 7.582 7.573 0.009 RESID 135 (E): N 121.970 121.970 125.105 -3.135 RESID 135 (E): HA 4.319 4.319 4.442 -0.123 RESID 135 (E): C 175.674 175.674 176.779 -1.105 RESID 135 (E): CA 55.936 55.936 56.936 -1.000 RESID 135 (E): CB 28.741 28.741 30.471 -1.730 RESID 135 (E): H 8.257 8.257 8.603 -0.346 RESID 136 (V): N 123.620 123.620 125.728 -2.108 RESID 136 (V): HA 3.692 3.692 3.886 -0.194 RESID 136 (V): C 173.701 173.701 175.681 -1.980 RESID 136 (V): CA 63.687 63.687 64.001 -0.314 RESID 136 (V): CB 31.940 31.940 32.035 -0.095 RESID 136 (V): H 7.217 7.217 8.383 -1.166 RESID 137 (S): N 118.884 118.884 117.381 1.503 RESID 137 (S): HA 4.893 4.893 4.796 0.097 RESID 137 (S): C 173.718 173.718 172.938 0.780 RESID 137 (S): CA 57.808 57.808 56.104 1.704 RESID 137 (S): CB 64.943 64.943 65.806 -0.863 RESID 137 (S): H 8.474 8.474 8.747 -0.273 RESID 138 (I): N 124.104 124.104 120.793 3.311 RESID 138 (I): HA 4.133 4.133 5.175 -1.042 RESID 138 (I): C 176.077 176.077 175.454 0.623 RESID 138 (I): CA 61.039 61.039 60.002 1.037 RESID 138 (I): CB 38.718 38.718 41.566 -2.848 RESID 138 (I): H 7.932 7.932 8.223 -0.291 RESID 139 (G): N 115.613 115.613 112.933 2.680 RESID 139 (G): C 171.871 171.871 172.183 -0.312 RESID 139 (G): CA 47.216 47.216 45.488 1.728 RESID 139 (G): H 8.505 8.505 8.728 -0.223 RESID 140 (A): N 128.898 128.898 121.270 7.628 RESID 140 (A): HA 4.372 4.372 4.344 0.028 RESID 140 (A): C 177.939 177.939 177.472 0.467 RESID 140 (A): CA 52.665 52.665 52.175 0.490 RESID 140 (A): CB 19.190 19.190 19.568 -0.378 RESID 140 (A): H 8.520 8.520 8.192 0.328 RESID 141 (D): N 120.771 120.771 120.394 0.377 RESID 141 (D): HA 4.580 4.580 4.411 0.169 RESID 141 (D): C 175.295 175.295 175.434 -0.139 RESID 141 (D): CA 53.658 53.658 55.273 -1.615 RESID 141 (D): CB 40.514 40.514 41.468 -0.954 RESID 141 (D): H 8.516 8.516 8.567 -0.051 RESID 142 (A): N 125.510 125.510 127.868 -2.358 RESID 142 (A): HA 4.488 4.488 4.581 -0.093 RESID 142 (A): C 177.697 177.697 177.901 -0.204 RESID 142 (A): CA 51.905 51.905 51.174 0.731 RESID 142 (A): CB 21.518 21.518 21.314 0.204 RESID 142 (A): H 7.859 7.859 8.314 -0.455 RESID 143 (T): N 118.345 118.345 118.069 0.276 RESID 143 (T): HA 3.700 3.700 4.064 -0.364 RESID 143 (T): C 175.422 175.422 174.604 0.818 RESID 143 (T): CA 64.609 64.609 64.873 -0.264 RESID 143 (T): CB 69.243 69.243 69.051 0.192 RESID 143 (T): H 8.256 8.256 8.843 -0.587 RESID 144 (F): N 118.570 118.570 114.535 4.035 RESID 144 (F): HA 4.318 4.318 4.704 -0.386 RESID 144 (F): C 176.217 176.217 174.240 1.977 RESID 144 (F): CA 61.381 61.381 56.803 4.578 RESID 144 (F): CB 39.462 39.462 40.199 -0.737 RESID 144 (F): H 8.717 8.717 7.793 0.924 RESID 145 (S): N 113.661 113.661 112.895 0.766 RESID 145 (S): HA 4.850 4.850 4.139 0.711 RESID 145 (S): C 176.622 176.622 174.138 2.484 RESID 145 (S): CA 59.453 59.453 57.251 2.202 RESID 145 (S): CB 62.390 62.390 63.615 -1.225 RESID 145 (S): H 8.676 8.676 7.294 1.382 RESID 146 (G): N 109.232 109.232 108.665 0.567 RESID 146 (G): C 174.279 174.279 172.199 2.080 RESID 146 (G): CA 44.879 44.879 44.896 -0.017 RESID 146 (G): H 7.458 7.458 7.739 -0.281 RESID 147 (R): N 123.018 123.018 118.294 4.724 RESID 147 (R): HA 5.432 5.432 4.850 0.582 RESID 147 (R): C 173.815 173.815 174.325 -0.510 RESID 147 (R): CA 52.273 52.273 54.893 -2.620 RESID 147 (R): CB 32.740 32.740 33.902 -1.162 RESID 147 (R): H 7.569 7.569 7.328 0.241 RESID 148 (W): N 118.416 118.416 120.808 -2.392 RESID 148 (W): HA 4.831 4.831 5.325 -0.494 RESID 148 (W): C 174.346 174.346 174.719 -0.373 RESID 148 (W): CA 55.649 55.649 56.526 -0.877 RESID 148 (W): CB 31.991 31.991 33.131 -1.140 RESID 148 (W): H 8.710 8.710 9.206 -0.496 RESID 149 (V): N 125.860 125.860 118.209 7.651 RESID 149 (V): HA 4.119 4.119 4.482 -0.363 RESID 149 (V): C 173.558 173.558 173.939 -0.381 RESID 149 (V): CA 61.708 61.708 61.000 0.708 RESID 149 (V): CB 32.459 32.459 35.682 -3.223 RESID 149 (V): H 9.694 9.694 8.900 0.794 RESID 150 (I): N 125.094 125.094 123.039 2.055 RESID 150 (I): HA 4.834 4.834 4.988 -0.154 RESID 150 (I): C 175.551 175.551 175.220 0.331 RESID 150 (I): CA 60.985 60.985 59.513 1.472 RESID 150 (I): CB 38.754 38.754 41.227 -2.473 RESID 150 (I): H 7.745 7.745 8.102 -0.357 RESID 151 (E): N 126.812 126.812 123.629 3.183 RESID 151 (E): HA 4.865 4.865 4.746 0.119 RESID 151 (E): C 174.295 174.295 174.562 -0.267 RESID 151 (E): CA 54.687 54.687 54.627 0.060 RESID 151 (E): CB 33.871 33.871 34.225 -0.354 RESID 151 (E): H 8.929 8.929 8.809 0.120 RESID 152 (K): N 126.748 126.748 124.142 2.606 RESID 152 (K): HA 3.836 3.836 4.046 -0.210 RESID 152 (K): C 176.297 176.297 176.061 0.236 RESID 152 (K): CA 57.492 57.492 55.460 2.032 RESID 152 (K): CB 33.304 33.304 32.763 0.541 RESID 152 (K): H 8.661 8.661 8.526 0.135 N HA C CA CB H RESID 3 (H): 0.809 ----- ----- -0.687 -1.949 0.401 RESID 4 (H): 3.303 -0.189 ----- -1.024 -1.097 0.462 RESID 6 (H): ----- ----- ----- ----- -0.414 ----- RESID 10 (H): ----- ----- -0.021 -0.644 -3.090 ----- RESID 11 (S): -2.321 -0.159 0.452 0.663 -1.304 0.095 RESID 12 (G): 2.516 ----- 0.700 0.419 ----- 1.658 RESID 13 (D): 1.053 -0.391 1.808 1.377 -1.523 0.631 RESID 14 (S): 2.838 0.005 ----- 1.078 -1.662 -0.025 RESID 15 (P): ----- -0.076 -1.556 0.022 -0.215 ----- RESID 16 (A): -0.084 0.263 0.215 -2.287 0.173 -0.584 RESID 17 (V): 5.354 0.160 0.213 -0.765 -0.243 0.324 RESID 18 (T): 6.222 -0.084 0.222 -0.361 1.190 0.172 RESID 19 (L): 1.851 -0.068 -0.855 -0.754 1.104 0.102 RESID 20 (S): -2.792 0.011 0.821 -0.491 0.225 -0.772 RESID 21 (A): 0.945 -0.172 0.633 1.347 0.403 0.384 RESID 22 (G): -2.846 ----- -1.604 -0.127 ----- -0.286 RESID 23 (N): 0.883 0.137 0.451 -1.473 -1.658 -0.428 RESID 24 (Y): 1.463 -0.146 1.151 1.102 0.092 0.786 RESID 25 (I): 2.359 0.119 0.944 0.780 -0.162 0.107 RESID 26 (I): 1.226 -0.186 0.074 0.262 0.426 0.583 RESID 27 (Y): -2.207 0.604 0.245 -0.515 0.651 0.238 RESID 28 (N): 2.003 -0.547 -2.404 1.412 2.055 -0.281 RESID 29 (R): -6.277 -0.315 -3.642 1.011 0.041 -0.588 RESID 30 (V): 0.854 -0.170 0.431 0.317 -2.045 0.628 RESID 31 (L): 6.921 0.479 3.528 -2.607 5.014 1.080 RESID 32 (S): 3.879 0.285 ----- 1.206 -2.745 1.348 RESID 33 (P): ----- -0.447 -2.345 -0.420 -3.118 ----- RESID 34 (R): -8.478 0.244 -0.401 -1.641 0.444 -0.918 RESID 35 (G): 4.459 ----- -0.783 2.009 ----- 0.606 RESID 36 (E): -1.936 -0.259 1.219 0.982 -3.243 0.173 RESID 37 (K): 2.900 0.377 0.442 -0.790 0.860 0.092 RESID 38 (L): 1.824 -0.615 -0.393 -0.301 -1.432 1.563 RESID 39 (A): -0.848 -0.249 1.956 0.734 0.258 -0.132 RESID 40 (L): 3.816 -0.361 0.405 1.140 1.591 0.876 RESID 41 (T): 6.470 -0.523 -0.629 1.882 -0.294 0.592 RESID 42 (Y): 3.830 0.023 ----- -0.813 -1.157 0.601 RESID 43 (P): ----- 0.302 ----- -0.157 0.638 ----- RESID 44 (G): ----- ----- -1.804 1.566 ----- ----- RESID 45 (R): -3.110 -0.107 1.058 -0.141 1.763 -0.877 RESID 46 (Q): -0.338 0.083 0.216 1.474 1.127 0.361 RESID 47 (R): -6.792 -0.430 -0.735 1.819 -0.751 1.087 RESID 48 (T): 3.538 -0.001 ----- 1.406 1.514 0.379 RESID 49 (P): ----- -0.428 -1.345 1.776 0.349 ----- RESID 50 (V): 2.218 -0.073 -2.081 0.744 0.403 -0.013 RESID 51 (T): -3.308 -0.052 1.600 -0.418 0.696 -1.710 RESID 52 (V): -12.889 0.531 1.787 -1.460 -0.620 -0.360 RESID 53 (S): -8.079 ----- ----- ----- -1.217 -0.509 RESID 54 (P): ----- 0.260 1.348 -0.156 -0.230 ----- RESID 55 (L): 3.471 0.315 1.992 0.451 1.416 0.260 RESID 56 (D): -1.193 -0.066 0.474 -0.532 -2.833 0.054 RESID 57 (G): -0.679 ----- -0.231 0.447 ----- -0.462 RESID 58 (S): 0.976 -0.132 1.058 0.954 -0.304 0.757 RESID 59 (S): 4.283 -0.054 1.563 -0.167 -0.220 0.100 RESID 60 (E): 1.783 -0.034 0.474 2.740 -1.312 0.547 RESID 61 (Q): 0.094 0.085 -2.541 -0.979 -3.501 -0.316 RESID 62 (A): -0.580 0.614 0.956 -0.935 0.264 -0.304 RESID 63 (W): 3.946 -0.562 -1.338 -0.086 -1.644 0.598 RESID 64 (I): 7.762 -0.641 3.152 1.509 -1.769 1.032 RESID 65 (L): 9.270 0.171 1.004 0.823 -1.698 0.332 RESID 66 (R): -3.101 -0.036 0.166 0.299 -1.085 -0.507 RESID 67 (S): 1.468 -0.518 1.046 -0.522 -0.711 -0.153 RESID 68 (Y): 4.658 -0.151 -0.034 1.166 -2.211 0.309 RESID 69 (D): -3.573 -0.141 0.001 -0.821 0.146 -0.964 RESID 70 (S): 1.449 0.123 1.405 -0.038 -0.610 0.027 RESID 71 (N): 2.107 -0.126 0.431 0.462 -0.212 0.083 RESID 72 (S): -1.522 -0.055 0.200 -0.203 -0.853 -0.379 RESID 73 (N): -2.066 -0.031 -0.025 0.199 -0.436 -0.211 RESID 74 (T): -4.757 0.027 3.369 -1.113 1.471 0.059 RESID 75 (W): 1.105 -0.166 0.442 1.040 -0.475 0.133 RESID 76 (T): -2.329 0.123 0.742 -0.195 0.319 0.042 RESID 77 (I): -2.444 -0.228 1.275 1.667 -0.419 0.156 RESID 78 (S): 1.733 0.383 ----- -0.108 0.850 0.518 RESID 79 (P): ----- -0.278 0.329 0.933 -1.597 ----- RESID 80 (V): 0.430 -0.183 0.631 1.344 0.190 -0.989 RESID 81 (G): -2.762 ----- 0.014 -0.706 ----- 1.209 RESID 82 (S): -3.954 -0.552 ----- -0.499 -1.742 -0.611 RESID 83 (P): ----- 0.005 0.045 1.401 1.044 ----- RESID 84 (N): 3.984 0.383 1.177 -0.779 0.655 -0.065 RESID 85 (S): 0.425 -0.465 0.674 1.629 -2.698 0.341 RESID 86 (Q): 3.070 0.326 4.632 -0.297 2.223 0.282 RESID 87 (I): -1.305 0.024 -0.379 1.462 0.083 0.075 RESID 88 (G): 4.542 ----- -2.035 -0.612 ----- 0.724 RESID 89 (W): 4.795 -0.440 -0.941 -1.825 -0.251 1.562 RESID 90 (G): 8.577 ----- 0.850 0.703 ----- 0.476 RESID 91 (A): 2.915 0.426 1.299 0.082 1.228 0.225 RESID 92 (G): 3.271 ----- 0.324 0.992 ----- 0.405 RESID 93 (N): -2.188 -0.507 -0.942 1.082 -1.268 -0.052 RESID 94 (V): 0.593 0.413 ----- -1.360 -0.806 -0.689 RESID 95 (P): ----- -0.120 0.383 -0.513 -1.057 ----- RESID 96 (V): -10.139 0.175 -1.586 -2.378 1.230 -0.864 RESID 97 (V): -4.553 0.167 -0.241 0.096 -0.266 0.328 RESID 98 (L): 2.392 -0.019 ----- 1.014 0.593 0.077 RESID 99 (P): ----- 0.233 ----- -0.623 -0.695 ----- RESID 100 (P): ----- -0.553 1.709 0.373 0.868 ----- RESID 101 (N): -5.504 -0.029 -2.980 0.413 -0.916 -1.307 RESID 102 (N): -1.632 -0.278 -0.558 0.179 1.005 -0.257 RESID 103 (Y): 2.122 0.324 0.199 -1.235 0.545 -0.427 RESID 104 (V): -0.032 0.184 -1.820 -1.809 0.558 -0.288 RESID 105 (W): -1.646 -0.332 0.487 -1.036 -0.710 -0.136 RESID 106 (T): 3.427 -0.416 0.257 0.003 -0.657 0.407 RESID 107 (L): -2.064 -0.150 -1.191 0.788 1.743 -0.530 RESID 108 (T): 0.660 0.018 -0.023 -0.347 0.249 0.273 RESID 109 (L): 3.624 -0.961 -0.908 1.944 -4.106 0.509 RESID 110 (T): 4.889 0.154 0.876 -0.337 2.181 -0.811 RESID 111 (S): 2.781 -0.050 -0.510 1.409 -0.118 0.471 RESID 112 (G): -1.140 ----- 0.174 -1.138 ----- 0.790 RESID 113 (G): -1.624 ----- 4.292 -3.033 ----- 0.202 RESID 114 (Y): 4.145 -0.692 1.099 4.795 -4.543 0.872 RESID 115 (N): 6.365 -0.230 0.963 -1.489 -2.506 0.342 RESID 116 (I): 10.503 -0.385 0.344 2.134 -1.822 0.953 RESID 117 (Q): -2.304 0.997 3.598 -0.418 4.763 0.544 RESID 118 (D): -3.688 0.184 0.808 1.624 -1.778 1.098 RESID 119 (G): 7.894 ----- -0.824 0.150 ----- 1.457 RESID 120 (K): -3.587 0.033 -1.490 -0.390 -0.089 -1.650 RESID 121 (R): 0.676 -0.536 -1.703 0.821 -0.866 -0.401 RESID 122 (T): 3.700 0.288 0.615 -0.717 2.163 2.969 RESID 123 (V): 5.023 -0.040 1.254 -0.001 2.284 0.781 RESID 124 (S): -1.135 0.794 1.931 1.237 1.685 0.480 RESID 125 (W): 1.319 0.528 0.868 -1.254 1.121 0.203 RESID 126 (S): 2.810 0.035 -1.355 1.234 -0.603 0.622 RESID 127 (L): -5.080 0.469 0.500 0.006 -0.726 -2.040 RESID 128 (N): 5.492 -0.148 0.241 1.686 -2.002 -0.367 RESID 129 (N): 2.197 0.092 0.666 1.068 -0.395 1.989 RESID 130 (A): 5.709 -0.419 -3.115 -0.508 -1.377 1.780 RESID 131 (T): -4.437 -0.047 -0.481 -1.546 1.462 -0.522 RESID 132 (A): -1.793 -0.427 -0.028 1.299 -0.445 0.819 RESID 133 (G): 1.072 ----- -1.000 -0.091 ----- 0.459 RESID 134 (E): 2.103 -0.321 -0.102 1.159 0.277 0.009 RESID 135 (E): -3.135 -0.123 -1.105 -1.000 -1.730 -0.346 RESID 136 (V): -2.108 -0.194 -1.980 -0.314 -0.095 -1.166 RESID 137 (S): 1.503 0.097 0.780 1.704 -0.863 -0.273 RESID 138 (I): 3.311 -1.042 0.623 1.037 -2.848 -0.291 RESID 139 (G): 2.680 ----- -0.312 1.728 ----- -0.223 RESID 140 (A): 7.628 0.028 0.467 0.490 -0.378 0.328 RESID 141 (D): 0.377 0.169 -0.139 -1.615 -0.954 -0.051 RESID 142 (A): -2.358 -0.093 -0.204 0.731 0.204 -0.455 RESID 143 (T): 0.276 -0.364 0.818 -0.264 0.192 -0.587 RESID 144 (F): 4.035 -0.386 1.977 4.578 -0.737 0.924 RESID 145 (S): 0.766 0.711 2.484 2.202 -1.225 1.382 RESID 146 (G): 0.567 ----- 2.080 -0.017 ----- -0.281 RESID 147 (R): 4.724 0.582 -0.510 -2.620 -1.162 0.241 RESID 148 (W): -2.392 -0.494 -0.373 -0.877 -1.140 -0.496 RESID 149 (V): 7.651 -0.363 -0.381 0.708 -3.223 0.794 RESID 150 (I): 2.055 -0.154 0.331 1.472 -2.473 -0.357 RESID 151 (E): 3.183 0.119 -0.267 0.060 -0.354 0.120 RESID 152 (K): 2.606 -0.210 0.236 2.032 0.541 0.135 DATA CS_STAT_INFO N RMS: 3.980 ppm Count: 134 Average Difference: -0.877 +/- 3.896 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 159 Average Difference: 0.024 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.399 ppm Count: 133 Average Difference: -0.225 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 145 Average Difference: -0.225 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 131 Average Difference: 0.360 +/- 1.530 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 134 Average Difference: -0.156 +/- 0.733 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 108.305 1.610 RESID 2 (G): C 174.091 174.091 172.566 1.525 RESID 2 (G): CA 45.028 45.028 44.896 0.132 RESID 2 (G): H 8.434 8.434 9.298 -0.864 RESID 3 (H): N 117.650 117.650 114.777 2.873 RESID 3 (H): CA 55.369 55.369 55.505 -0.136 RESID 3 (H): CB 28.871 28.871 30.787 -1.916 RESID 3 (H): H 8.324 8.324 8.085 0.239 RESID 4 (H): N 119.132 119.132 120.138 -1.006 RESID 4 (H): HA 4.644 4.644 4.301 0.343 RESID 4 (H): CA 55.337 55.337 57.345 -2.008 RESID 4 (H): CB 29.115 29.115 29.622 -0.507 RESID 4 (H): H 8.502 8.502 8.516 -0.014 RESID 6 (H): CB 29.308 29.308 33.250 -3.942 RESID 10 (H): C 174.264 174.264 175.921 -1.657 RESID 10 (H): CA 55.507 55.507 56.022 -0.515 RESID 10 (H): CB 29.374 29.374 31.472 -2.098 RESID 11 (S): N 118.350 118.350 117.475 0.875 RESID 11 (S): HA 4.407 4.407 4.288 0.119 RESID 11 (S): C 174.835 174.835 175.360 -0.525 RESID 11 (S): CA 58.711 58.711 60.114 -1.403 RESID 11 (S): CB 63.792 63.792 63.137 0.655 RESID 11 (S): H 8.453 8.453 7.884 0.569 RESID 12 (G): N 111.081 111.081 108.381 2.700 RESID 12 (G): C 173.879 173.879 173.308 0.571 RESID 12 (G): CA 45.406 45.406 44.431 0.975 RESID 12 (G): H 8.459 8.459 7.784 0.675 RESID 13 (D): N 120.072 120.072 121.438 -1.366 RESID 13 (D): HA 4.652 4.652 4.578 0.074 RESID 13 (D): C 175.977 175.977 175.304 0.673 RESID 13 (D): CA 54.177 54.177 55.254 -1.077 RESID 13 (D): CB 41.122 41.122 41.498 -0.376 RESID 13 (D): H 8.159 8.159 7.619 0.540 RESID 14 (S): N 116.998 116.998 116.758 0.240 RESID 14 (S): HA 4.747 4.747 4.709 0.038 RESID 14 (S): CA 56.503 56.503 55.672 0.830 RESID 14 (S): CB 63.472 63.472 64.196 -0.724 RESID 14 (S): H 8.224 8.224 8.072 0.152 RESID 15 (P): HA 4.427 4.427 4.286 0.141 RESID 15 (P): C 176.373 176.373 176.596 -0.223 RESID 15 (P): CA 63.239 63.239 64.027 -0.788 RESID 15 (P): CB 32.142 32.142 32.018 0.124 RESID 16 (A): N 124.265 124.265 121.612 2.653 RESID 16 (A): HA 4.343 4.343 4.109 0.234 RESID 16 (A): C 177.516 177.516 177.237 0.279 RESID 16 (A): CA 52.409 52.409 52.938 -0.529 RESID 16 (A): CB 19.302 19.302 17.688 1.614 RESID 16 (A): H 8.302 8.302 8.147 0.155 RESID 17 (V): N 119.472 119.472 114.552 4.920 RESID 17 (V): HA 4.232 4.232 4.089 0.143 RESID 17 (V): C 176.267 176.267 177.080 -0.813 RESID 17 (V): CA 62.242 62.242 62.231 0.011 RESID 17 (V): CB 32.976 32.976 32.042 0.934 RESID 17 (V): H 8.045 8.045 7.519 0.526 RESID 18 (T): N 117.998 117.998 117.008 0.990 RESID 18 (T): HA 4.454 4.454 4.483 -0.029 RESID 18 (T): C 174.187 174.187 175.342 -1.155 RESID 18 (T): CA 61.550 61.550 63.161 -1.611 RESID 18 (T): CB 70.159 70.159 69.558 0.601 RESID 18 (T): H 8.266 8.266 8.254 0.012 RESID 19 (L): N 125.153 125.153 126.774 -1.621 RESID 19 (L): HA 4.261 4.261 4.165 0.096 RESID 19 (L): C 175.616 175.616 176.671 -1.055 RESID 19 (L): CA 55.426 55.426 55.055 0.371 RESID 19 (L): CB 43.375 43.375 42.084 1.291 RESID 19 (L): H 8.060 8.060 8.586 -0.526 RESID 20 (S): N 114.457 114.457 117.299 -2.842 RESID 20 (S): HA 4.928 4.928 4.903 0.025 RESID 20 (S): C 174.117 174.117 173.500 0.617 RESID 20 (S): CA 56.526 56.526 57.203 -0.677 RESID 20 (S): CB 65.679 65.679 65.835 -0.156 RESID 20 (S): H 7.266 7.266 8.221 -0.955 RESID 21 (A): N 125.397 125.397 124.170 1.227 RESID 21 (A): HA 4.684 4.684 4.799 -0.115 RESID 21 (A): C 177.941 177.941 177.647 0.294 RESID 21 (A): CA 53.763 53.763 52.466 1.297 RESID 21 (A): CB 19.209 19.209 18.269 0.940 RESID 21 (A): H 8.984 8.984 8.510 0.474 RESID 22 (G): N 109.452 109.452 113.075 -3.623 RESID 22 (G): C 170.335 170.335 172.089 -1.754 RESID 22 (G): CA 45.362 45.362 45.042 0.320 RESID 22 (G): H 8.405 8.405 8.288 0.117 RESID 23 (N): N 119.618 119.618 118.721 0.897 RESID 23 (N): HA 5.847 5.847 5.798 0.049 RESID 23 (N): C 175.150 175.150 174.721 0.429 RESID 23 (N): CA 51.790 51.790 52.932 -1.142 RESID 23 (N): CB 38.741 38.741 40.598 -1.857 RESID 23 (N): H 8.086 8.086 8.539 -0.453 RESID 24 (Y): N 120.830 120.830 119.471 1.359 RESID 24 (Y): HA 5.226 5.226 5.344 -0.118 RESID 24 (Y): C 175.585 175.585 174.365 1.220 RESID 24 (Y): CA 58.125 58.125 57.088 1.037 RESID 24 (Y): CB 43.818 43.818 43.776 0.042 RESID 24 (Y): H 9.915 9.915 9.172 0.743 RESID 25 (I): N 116.462 116.462 114.038 2.424 RESID 25 (I): HA 5.042 5.042 4.990 0.052 RESID 25 (I): C 175.136 175.136 174.248 0.888 RESID 25 (I): CA 60.603 60.603 59.800 0.803 RESID 25 (I): CB 41.194 41.194 41.629 -0.435 RESID 25 (I): H 9.211 9.211 9.156 0.055 RESID 26 (I): N 124.301 124.301 122.800 1.501 RESID 26 (I): HA 4.964 4.964 5.133 -0.169 RESID 26 (I): C 174.761 174.761 174.677 0.084 RESID 26 (I): CA 60.592 60.592 60.246 0.346 RESID 26 (I): CB 41.053 41.053 40.862 0.191 RESID 26 (I): H 9.545 9.545 9.060 0.485 RESID 27 (Y): N 121.435 121.435 123.446 -2.011 RESID 27 (Y): HA 6.177 6.177 5.458 0.719 RESID 27 (Y): C 173.904 173.904 173.414 0.490 RESID 27 (Y): CA 54.623 54.623 55.325 -0.702 RESID 27 (Y): CB 41.781 41.781 41.085 0.696 RESID 27 (Y): H 9.380 9.380 9.012 0.368 RESID 28 (N): N 122.035 122.035 119.594 2.441 RESID 28 (N): HA 3.764 3.764 4.194 -0.430 RESID 28 (N): C 174.302 174.302 176.374 -2.072 RESID 28 (N): CA 55.126 55.126 52.998 2.128 RESID 28 (N): CB 41.406 41.406 40.323 1.083 RESID 28 (N): H 8.473 8.473 8.302 0.171 RESID 29 (R): N 121.102 121.102 125.991 -4.889 RESID 29 (R): HA 3.844 3.844 4.156 -0.312 RESID 29 (R): C 173.572 173.572 177.467 -3.895 RESID 29 (R): CA 59.310 59.310 57.762 1.548 RESID 29 (R): CB 30.412 30.412 29.769 0.643 RESID 29 (R): H 7.757 7.757 8.342 -0.585 RESID 30 (V): N 118.325 118.325 115.576 2.749 RESID 30 (V): HA 3.929 3.929 4.006 -0.077 RESID 30 (V): C 176.163 176.163 176.387 -0.224 RESID 30 (V): CA 62.580 62.580 63.565 -0.985 RESID 30 (V): CB 30.309 30.309 32.165 -1.856 RESID 30 (V): H 8.960 8.960 7.743 1.217 RESID 31 (L): N 125.358 125.358 117.364 7.994 RESID 31 (L): HA 4.467 4.467 3.901 0.566 RESID 31 (L): C 179.102 179.102 175.558 3.544 RESID 31 (L): CA 54.037 54.037 56.656 -2.619 RESID 31 (L): CB 45.624 45.624 40.646 4.978 RESID 31 (L): H 8.840 8.840 7.827 1.013 RESID 32 (S): N 116.871 116.871 113.669 3.202 RESID 32 (S): HA 5.351 5.351 5.070 0.281 RESID 32 (S): CA 57.278 57.278 55.016 2.262 RESID 32 (S): CB 62.111 62.111 65.001 -2.890 RESID 32 (S): H 9.279 9.279 8.101 1.178 RESID 33 (P): HA 3.854 3.854 4.307 -0.453 RESID 33 (P): C 175.113 175.113 177.292 -2.179 RESID 33 (P): CA 65.280 65.280 64.877 0.403 RESID 33 (P): CB 28.497 28.497 31.864 -3.367 RESID 34 (R): N 110.154 110.154 117.006 -6.852 RESID 34 (R): HA 4.466 4.466 4.238 0.228 RESID 34 (R): C 176.792 176.792 177.483 -0.691 RESID 34 (R): CA 54.474 54.474 56.226 -1.752 RESID 34 (R): CB 30.594 30.594 30.187 0.407 RESID 34 (R): H 7.229 7.229 7.678 -0.449 RESID 35 (G): N 110.075 110.075 105.246 4.829 RESID 35 (G): C 173.280 173.280 174.054 -0.774 RESID 35 (G): CA 46.991 46.991 44.785 2.206 RESID 35 (G): H 8.564 8.564 7.933 0.631 RESID 36 (E): N 116.756 116.756 118.464 -1.708 RESID 36 (E): HA 4.340 4.340 4.576 -0.236 RESID 36 (E): C 176.837 176.837 175.135 1.702 RESID 36 (E): CA 54.943 54.943 53.987 0.956 RESID 36 (E): CB 30.163 30.163 33.071 -2.908 RESID 36 (E): H 7.744 7.744 7.579 0.165 RESID 37 (K): N 123.737 123.737 119.641 4.096 RESID 37 (K): HA 4.401 4.401 4.064 0.337 RESID 37 (K): C 176.061 176.061 175.929 0.132 RESID 37 (K): CA 56.873 56.873 56.748 0.125 RESID 37 (K): CB 33.647 33.647 32.628 1.019 RESID 37 (K): H 8.646 8.646 8.426 0.220 RESID 38 (L): N 126.529 126.529 123.317 3.212 RESID 38 (L): HA 4.226 4.226 4.799 -0.573 RESID 38 (L): C 174.352 174.352 174.913 -0.561 RESID 38 (L): CA 53.322 53.322 53.849 -0.527 RESID 38 (L): CB 41.666 41.666 43.380 -1.714 RESID 38 (L): H 10.448 10.448 8.751 1.697 RESID 39 (A): N 126.895 126.895 127.195 -0.300 RESID 39 (A): HA 5.227 5.227 5.295 -0.068 RESID 39 (A): C 178.749 178.749 175.813 2.936 RESID 39 (A): CA 50.226 50.226 50.112 0.114 RESID 39 (A): CB 21.509 21.509 21.094 0.415 RESID 39 (A): H 8.758 8.758 8.539 0.219 RESID 40 (L): N 126.597 126.597 121.611 4.986 RESID 40 (L): HA 4.337 4.337 4.717 -0.380 RESID 40 (L): C 178.329 178.329 176.548 1.781 RESID 40 (L): CA 56.886 56.886 55.555 1.331 RESID 40 (L): CB 43.309 43.309 43.074 0.235 RESID 40 (L): H 9.642 9.642 8.641 1.001 RESID 41 (T): N 126.452 126.452 124.826 1.626 RESID 41 (T): HA 4.914 4.914 5.216 -0.302 RESID 41 (T): C 172.464 172.464 173.392 -0.928 RESID 41 (T): CA 63.267 63.267 61.543 1.724 RESID 41 (T): CB 71.866 71.866 71.029 0.836 RESID 41 (T): H 9.790 9.790 9.147 0.643 RESID 42 (Y): N 130.518 130.518 128.615 1.903 RESID 42 (Y): HA 5.083 5.083 4.493 0.590 RESID 42 (Y): CA 53.910 53.910 57.914 -4.004 RESID 42 (Y): CB 39.107 39.107 39.389 -0.282 RESID 42 (Y): H 9.413 9.413 8.865 0.548 RESID 43 (P): HA 4.461 4.461 4.335 0.126 RESID 43 (P): CA 63.438 63.438 63.220 0.218 RESID 43 (P): CB 32.675 32.675 32.577 0.098 RESID 44 (G): C 171.689 171.689 173.235 -1.546 RESID 44 (G): CA 45.669 45.669 44.724 0.945 RESID 45 (R): N 113.951 113.951 116.787 -2.836 RESID 45 (R): HA 4.557 4.557 4.627 -0.070 RESID 45 (R): C 175.167 175.167 173.930 1.237 RESID 45 (R): CA 54.144 54.144 54.627 -0.483 RESID 45 (R): CB 33.350 33.350 31.892 1.458 RESID 45 (R): H 6.426 6.426 7.171 -0.745 RESID 46 (Q): N 119.093 119.093 118.090 1.003 RESID 46 (Q): HA 4.423 4.423 4.690 -0.267 RESID 46 (Q): C 177.310 177.310 177.252 0.058 RESID 46 (Q): CA 56.636 56.636 55.254 1.382 RESID 46 (Q): CB 30.478 30.478 29.975 0.503 RESID 46 (Q): H 8.684 8.684 8.345 0.339 RESID 47 (R): N 113.762 113.762 116.704 -2.942 RESID 47 (R): HA 3.511 3.511 3.992 -0.481 RESID 47 (R): C 174.095 174.095 175.368 -1.273 RESID 47 (R): CA 58.815 58.815 57.351 1.464 RESID 47 (R): CB 27.785 27.785 28.324 -0.539 RESID 47 (R): H 9.748 9.748 8.792 0.956 RESID 48 (T): N 114.684 114.684 114.138 0.546 RESID 48 (T): HA 4.906 4.906 4.751 0.155 RESID 48 (T): CA 60.152 60.152 59.924 0.228 RESID 48 (T): CB 72.019 72.019 71.759 0.260 RESID 48 (T): H 8.141 8.141 7.570 0.571 RESID 49 (P): HA 4.342 4.342 4.664 -0.322 RESID 49 (P): C 175.445 175.445 176.603 -1.158 RESID 49 (P): CA 64.097 64.097 62.290 1.807 RESID 49 (P): CB 32.827 32.827 32.184 0.643 RESID 50 (V): N 123.235 123.235 122.546 0.689 RESID 50 (V): HA 3.916 3.916 3.965 -0.049 RESID 50 (V): C 174.498 174.498 176.389 -1.891 RESID 50 (V): CA 64.022 64.022 63.560 0.462 RESID 50 (V): CB 32.277 32.277 31.710 0.567 RESID 50 (V): H 8.185 8.185 8.153 0.032 RESID 51 (T): N 113.767 113.767 121.631 -7.864 RESID 51 (T): HA 5.340 5.340 5.075 0.265 RESID 51 (T): C 174.791 174.791 173.676 1.115 RESID 51 (T): CA 59.203 59.203 60.986 -1.783 RESID 51 (T): CB 72.699 72.699 71.033 1.666 RESID 51 (T): H 7.049 7.049 8.356 -1.307 RESID 52 (V): N 107.297 107.297 121.114 -13.817 RESID 52 (V): HA 5.502 5.502 4.913 0.589 RESID 52 (V): C 175.630 175.630 174.167 1.463 RESID 52 (V): CA 58.533 58.533 61.320 -2.787 RESID 52 (V): CB 34.843 34.843 35.122 -0.279 RESID 52 (V): H 8.051 8.051 8.843 -0.792 RESID 53 (S): N 114.419 114.419 121.217 -6.798 RESID 53 (S): CB 64.703 64.703 65.898 -1.195 RESID 53 (S): H 8.648 8.648 9.016 -0.368 RESID 54 (P): HA 4.757 4.757 4.478 0.279 RESID 54 (P): C 177.708 177.708 176.363 1.345 RESID 54 (P): CA 63.398 63.398 63.383 0.015 RESID 54 (P): CB 31.916 31.916 32.161 -0.245 RESID 55 (L): N 128.615 128.615 124.626 3.989 RESID 55 (L): HA 4.486 4.486 4.214 0.272 RESID 55 (L): C 178.618 178.618 176.694 1.924 RESID 55 (L): CA 56.290 56.290 56.027 0.263 RESID 55 (L): CB 43.540 43.540 42.284 1.256 RESID 55 (L): H 8.680 8.680 8.282 0.398 RESID 56 (D): N 126.056 126.056 126.843 -0.787 RESID 56 (D): HA 4.725 4.725 4.830 -0.105 RESID 56 (D): C 177.449 177.449 176.979 0.470 RESID 56 (D): CA 53.278 53.278 53.816 -0.538 RESID 56 (D): CB 41.006 41.006 43.861 -2.855 RESID 56 (D): H 9.686 9.686 9.627 0.059 RESID 57 (G): N 109.161 109.161 109.659 -0.498 RESID 57 (G): C 174.411 174.411 174.664 -0.253 RESID 57 (G): CA 46.036 46.036 45.359 0.677 RESID 57 (G): H 8.138 8.138 8.646 -0.508 RESID 58 (S): N 116.057 116.057 115.229 0.828 RESID 58 (S): HA 4.311 4.311 4.568 -0.257 RESID 58 (S): C 177.216 177.216 175.803 1.413 RESID 58 (S): CA 58.466 58.466 57.300 1.166 RESID 58 (S): CB 64.620 64.620 64.784 -0.164 RESID 58 (S): H 8.162 8.162 7.678 0.484 RESID 59 (S): N 119.805 119.805 116.328 3.477 RESID 59 (S): HA 4.041 4.041 4.085 -0.044 RESID 59 (S): C 176.656 176.656 176.263 0.393 RESID 59 (S): CA 61.602 61.602 60.675 0.927 RESID 59 (S): CB 62.661 62.661 62.830 -0.169 RESID 59 (S): H 9.019 9.019 8.815 0.204 RESID 60 (E): N 118.614 118.614 119.682 -1.068 RESID 60 (E): HA 4.241 4.241 4.035 0.206 RESID 60 (E): C 177.218 177.218 177.780 -0.562 RESID 60 (E): CA 59.511 59.511 58.281 1.230 RESID 60 (E): CB 27.719 27.719 29.247 -1.528 RESID 60 (E): H 8.519 8.519 8.669 -0.150 RESID 61 (Q): N 118.739 118.739 116.934 1.805 RESID 61 (Q): HA 5.161 5.161 5.059 0.102 RESID 61 (Q): C 173.161 173.161 175.896 -2.735 RESID 61 (Q): CA 54.258 54.258 55.290 -1.032 RESID 61 (Q): CB 27.939 27.939 31.104 -3.165 RESID 61 (Q): H 7.666 7.666 7.771 -0.105 RESID 62 (A): N 122.479 122.479 122.873 -0.394 RESID 62 (A): HA 5.068 5.068 4.468 0.600 RESID 62 (A): C 176.567 176.567 175.602 0.965 RESID 62 (A): CA 51.141 51.141 51.965 -0.824 RESID 62 (A): CB 20.693 20.693 20.489 0.204 RESID 62 (A): H 7.228 7.228 7.619 -0.391 RESID 63 (W): N 124.886 124.886 120.413 4.473 RESID 63 (W): HA 4.960 4.960 5.549 -0.589 RESID 63 (W): C 174.271 174.271 175.541 -1.270 RESID 63 (W): CA 55.876 55.876 55.971 -0.095 RESID 63 (W): CB 32.019 32.019 33.770 -1.752 RESID 63 (W): H 9.568 9.568 9.124 0.444 RESID 64 (I): N 122.573 122.573 114.994 7.579 RESID 64 (I): HA 4.716 4.716 5.381 -0.665 RESID 64 (I): C 177.143 177.143 174.140 3.003 RESID 64 (I): CA 61.031 61.031 59.499 1.532 RESID 64 (I): CB 40.329 40.329 41.889 -1.560 RESID 64 (I): H 10.260 10.260 9.187 1.073 RESID 65 (L): N 132.354 132.354 123.005 9.349 RESID 65 (L): HA 5.500 5.500 5.276 0.224 RESID 65 (L): C 177.014 177.014 176.113 0.901 RESID 65 (L): CA 54.239 54.239 53.354 0.885 RESID 65 (L): CB 42.436 42.436 43.832 -1.396 RESID 65 (L): H 9.424 9.424 9.046 0.378 RESID 66 (R): N 120.491 120.491 122.585 -2.094 RESID 66 (R): HA 4.870 4.870 4.972 -0.102 RESID 66 (R): C 175.205 175.205 175.176 0.029 RESID 66 (R): CA 54.930 54.930 53.782 1.148 RESID 66 (R): CB 32.930 32.930 33.351 -0.421 RESID 66 (R): H 8.395 8.395 8.860 -0.465 RESID 67 (S): N 119.783 119.783 119.529 0.254 RESID 67 (S): HA 3.068 3.068 3.800 -0.732 RESID 67 (S): C 174.554 174.554 173.628 0.926 RESID 67 (S): CA 58.564 58.564 59.202 -0.638 RESID 67 (S): CB 62.516 62.516 63.450 -0.934 RESID 67 (S): H 8.571 8.571 8.883 -0.312 RESID 68 (Y): N 130.761 130.761 126.038 4.723 RESID 68 (Y): HA 4.442 4.442 4.634 -0.192 RESID 68 (Y): C 174.497 174.497 174.422 0.075 RESID 68 (Y): CA 59.703 59.703 58.742 0.961 RESID 68 (Y): CB 39.136 39.136 41.217 -2.081 RESID 68 (Y): H 8.524 8.524 8.071 0.453 RESID 69 (D): N 116.748 116.748 117.286 -0.538 RESID 69 (D): HA 4.585 4.585 4.764 -0.179 RESID 69 (D): C 176.343 176.343 174.735 1.608 RESID 69 (D): CA 52.870 52.870 53.188 -0.318 RESID 69 (D): CB 41.874 41.874 43.362 -1.488 RESID 69 (D): H 6.988 6.988 7.809 -0.821 RESID 70 (S): N 123.125 123.125 115.022 8.103 RESID 70 (S): HA 4.256 4.256 4.612 -0.356 RESID 70 (S): C 177.052 177.052 175.336 1.716 RESID 70 (S): CA 60.839 60.839 58.544 2.295 RESID 70 (S): CB 62.553 62.553 64.514 -1.961 RESID 70 (S): H 8.754 8.754 8.270 0.484 RESID 71 (N): N 119.889 119.889 122.312 -2.423 RESID 71 (N): HA 4.536 4.536 4.622 -0.086 RESID 71 (N): C 176.267 176.267 176.428 -0.161 RESID 71 (N): CA 55.799 55.799 55.336 0.463 RESID 71 (N): CB 38.577 38.577 38.849 -0.272 RESID 71 (N): H 8.314 8.314 8.837 -0.523 RESID 72 (S): N 112.068 112.068 111.721 0.347 RESID 72 (S): HA 4.540 4.540 4.571 -0.031 RESID 72 (S): C 173.732 173.732 174.182 -0.450 RESID 72 (S): CA 57.751 57.751 57.549 0.202 RESID 72 (S): CB 63.985 63.985 64.591 -0.606 RESID 72 (S): H 7.520 7.520 7.919 -0.399 RESID 73 (N): N 117.412 117.412 119.475 -2.063 RESID 73 (N): HA 4.476 4.476 4.387 0.089 RESID 73 (N): C 173.430 173.430 173.600 -0.170 RESID 73 (N): CA 54.537 54.537 54.003 0.534 RESID 73 (N): CB 37.089 37.089 37.291 -0.202 RESID 73 (N): H 7.881 7.881 8.695 -0.814 RESID 74 (T): N 103.610 103.610 108.370 -4.760 RESID 74 (T): HA 5.507 5.507 5.402 0.105 RESID 74 (T): C 177.237 177.237 173.804 3.433 RESID 74 (T): CA 59.633 59.633 60.584 -0.951 RESID 74 (T): CB 72.103 72.103 70.577 1.526 RESID 74 (T): H 7.727 7.727 7.572 0.155 RESID 75 (W): N 124.666 124.666 122.914 1.752 RESID 75 (W): HA 5.170 5.170 5.346 -0.176 RESID 75 (W): C 176.062 176.062 175.328 0.734 RESID 75 (W): CA 57.663 57.663 56.737 0.926 RESID 75 (W): CB 33.213 33.213 33.703 -0.490 RESID 75 (W): H 9.409 9.409 9.318 0.091 RESID 76 (T): N 110.767 110.767 110.560 0.207 RESID 76 (T): HA 5.092 5.092 4.994 0.098 RESID 76 (T): C 174.551 174.551 173.570 0.981 RESID 76 (T): CA 60.584 60.584 60.453 0.131 RESID 76 (T): CB 71.472 71.472 71.767 -0.295 RESID 76 (T): H 9.430 9.430 9.448 -0.018 RESID 77 (I): N 121.419 121.419 122.490 -1.071 RESID 77 (I): HA 5.065 5.065 5.302 -0.237 RESID 77 (I): C 176.155 176.155 174.881 1.274 RESID 77 (I): CA 61.926 61.926 60.417 1.509 RESID 77 (I): CB 40.811 40.811 41.386 -0.575 RESID 77 (I): H 9.196 9.196 9.044 0.152 RESID 78 (S): N 121.963 121.963 120.935 1.028 RESID 78 (S): HA 5.584 5.584 5.242 0.342 RESID 78 (S): CA 55.733 55.733 55.853 -0.120 RESID 78 (S): CB 65.891 65.891 65.983 -0.092 RESID 78 (S): H 9.133 9.133 8.498 0.635 RESID 79 (P): HA 3.814 3.814 4.044 -0.230 RESID 79 (P): C 178.105 178.105 177.311 0.794 RESID 79 (P): CA 62.746 62.746 62.080 0.666 RESID 79 (P): CB 30.216 30.216 31.683 -1.467 RESID 80 (V): N 121.939 121.939 124.150 -2.211 RESID 80 (V): HA 3.559 3.559 3.647 -0.088 RESID 80 (V): C 177.678 177.678 177.254 0.424 RESID 80 (V): CA 66.091 66.091 65.145 0.946 RESID 80 (V): CB 31.550 31.550 31.213 0.337 RESID 80 (V): H 7.345 7.345 8.348 -1.003 RESID 81 (G): N 104.563 104.563 105.519 -0.956 RESID 81 (G): C 174.942 174.942 174.103 0.839 RESID 81 (G): CA 45.103 45.103 45.337 -0.234 RESID 81 (G): H 8.945 8.945 7.528 1.417 RESID 82 (S): N 111.874 111.874 115.473 -3.599 RESID 82 (S): HA 4.619 4.619 4.829 -0.210 RESID 82 (S): CA 55.607 55.607 55.249 0.358 RESID 82 (S): CB 62.293 62.293 63.046 -0.753 RESID 82 (S): H 6.959 6.959 7.173 -0.214 RESID 83 (P): HA 4.329 4.329 4.352 -0.023 RESID 83 (P): C 176.569 176.569 177.298 -0.729 RESID 83 (P): CA 65.265 65.265 64.169 1.095 RESID 83 (P): CB 32.753 32.753 31.752 1.001 RESID 84 (N): N 116.421 116.421 113.144 3.277 RESID 84 (N): HA 4.982 4.982 4.526 0.456 RESID 84 (N): C 175.953 175.953 175.230 0.723 RESID 84 (N): CA 52.887 52.887 54.100 -1.213 RESID 84 (N): CB 38.821 38.821 38.334 0.487 RESID 84 (N): H 8.489 8.489 8.696 -0.207 RESID 85 (S): N 114.678 114.678 113.768 0.910 RESID 85 (S): HA 4.613 4.613 4.957 -0.344 RESID 85 (S): C 172.917 172.917 172.653 0.264 RESID 85 (S): CA 59.267 59.267 57.160 2.107 RESID 85 (S): CB 64.480 64.480 66.340 -1.860 RESID 85 (S): H 7.982 7.982 7.727 0.255 RESID 86 (Q): N 118.988 118.988 118.971 0.017 RESID 86 (Q): HA 5.451 5.451 5.106 0.345 RESID 86 (Q): C 179.177 179.177 174.862 4.315 RESID 86 (Q): CA 54.365 54.365 54.841 -0.476 RESID 86 (Q): CB 34.650 34.650 33.517 1.133 RESID 86 (Q): H 9.414 9.414 9.015 0.399 RESID 87 (I): N 119.732 119.732 125.090 -5.358 RESID 87 (I): HA 4.634 4.634 4.568 0.066 RESID 87 (I): C 176.507 176.507 176.414 0.093 RESID 87 (I): CA 63.494 63.494 62.672 0.822 RESID 87 (I): CB 38.268 38.268 37.564 0.704 RESID 87 (I): H 8.863 8.863 8.997 -0.134 RESID 88 (G): N 118.300 118.300 115.013 3.287 RESID 88 (G): C 170.546 170.546 172.168 -1.622 RESID 88 (G): CA 43.391 43.391 44.167 -0.776 RESID 88 (G): H 9.739 9.739 9.030 0.709 RESID 89 (W): N 126.107 126.107 120.620 5.487 RESID 89 (W): HA 4.512 4.512 5.230 -0.718 RESID 89 (W): C 176.074 176.074 175.366 0.708 RESID 89 (W): CA 56.162 56.162 55.436 0.726 RESID 89 (W): CB 30.349 30.349 32.854 -2.505 RESID 89 (W): H 9.872 9.872 7.921 1.951 RESID 90 (G): N 115.792 115.792 108.483 7.309 RESID 90 (G): C 174.246 174.246 173.403 0.843 RESID 90 (G): CA 45.360 45.360 45.110 0.250 RESID 90 (G): H 8.953 8.953 8.505 0.448 RESID 91 (A): N 123.941 123.941 121.629 2.312 RESID 91 (A): HA 4.231 4.231 3.223 1.008 RESID 91 (A): C 178.553 178.553 177.728 0.825 RESID 91 (A): CA 53.493 53.493 52.761 0.731 RESID 91 (A): CB 18.327 18.327 17.405 0.922 RESID 91 (A): H 8.361 8.361 7.039 1.322 RESID 92 (G): N 109.115 109.115 105.744 3.371 RESID 92 (G): C 174.443 174.443 173.836 0.607 RESID 92 (G): CA 45.222 45.222 44.059 1.163 RESID 92 (G): H 8.814 8.814 8.268 0.546 RESID 93 (N): N 114.247 114.247 114.927 -0.680 RESID 93 (N): HA 4.417 4.417 4.803 -0.386 RESID 93 (N): C 172.621 172.621 173.360 -0.739 RESID 93 (N): CA 55.183 55.183 54.038 1.145 RESID 93 (N): CB 36.270 36.270 38.322 -2.052 RESID 93 (N): H 8.623 8.623 8.714 -0.091 RESID 94 (V): N 112.572 112.572 111.838 0.734 RESID 94 (V): HA 5.100 5.100 4.524 0.576 RESID 94 (V): CA 56.702 56.702 58.222 -1.520 RESID 94 (V): CB 34.101 34.101 34.797 -0.696 RESID 94 (V): H 6.953 6.953 7.610 -0.657 RESID 95 (P): HA 4.885 4.885 4.818 0.067 RESID 95 (P): C 176.117 176.117 176.043 0.074 RESID 95 (P): CA 61.249 61.249 62.050 -0.801 RESID 95 (P): CB 30.763 30.763 32.089 -1.326 RESID 96 (V): N 113.170 113.170 114.129 -0.959 RESID 96 (V): HA 4.724 4.724 4.942 -0.218 RESID 96 (V): C 173.693 173.693 174.536 -0.843 RESID 96 (V): CA 58.947 58.947 58.883 0.063 RESID 96 (V): CB 37.392 37.392 35.508 1.884 RESID 96 (V): H 8.228 8.228 8.705 -0.477 RESID 97 (V): N 122.149 122.149 119.172 2.977 RESID 97 (V): HA 4.662 4.662 4.985 -0.323 RESID 97 (V): C 174.817 174.817 174.815 0.002 RESID 97 (V): CA 63.524 63.524 61.593 1.931 RESID 97 (V): CB 31.364 31.364 33.518 -2.154 RESID 97 (V): H 8.900 8.900 7.754 1.146 RESID 98 (L): N 129.879 129.879 125.682 4.197 RESID 98 (L): HA 5.052 5.052 5.231 -0.179 RESID 98 (L): CA 52.739 52.739 51.734 1.004 RESID 98 (L): CB 46.171 46.171 46.140 0.031 RESID 98 (L): H 9.327 9.327 9.264 0.063 RESID 99 (P): HA 4.774 4.774 4.646 0.128 RESID 99 (P): CA 61.511 61.511 61.794 -0.283 RESID 99 (P): CB 30.469 30.469 31.220 -0.751 RESID 100 (P): HA 3.943 3.943 4.555 -0.612 RESID 100 (P): C 177.238 177.238 175.632 1.606 RESID 100 (P): CA 63.927 63.927 63.610 0.317 RESID 100 (P): CB 32.376 32.376 31.904 0.472 RESID 101 (N): N 118.409 118.409 123.479 -5.070 RESID 101 (N): HA 4.476 4.476 4.542 -0.066 RESID 101 (N): C 170.708 170.708 173.735 -3.027 RESID 101 (N): CA 53.024 53.024 52.697 0.327 RESID 101 (N): CB 37.551 37.551 38.547 -0.996 RESID 101 (N): H 6.971 6.971 8.228 -1.257 RESID 102 (N): N 112.776 112.776 114.798 -2.022 RESID 102 (N): HA 3.787 3.787 4.151 -0.364 RESID 102 (N): C 173.806 173.806 175.005 -1.199 RESID 102 (N): CA 54.087 54.087 53.864 0.223 RESID 102 (N): CB 37.185 37.185 36.059 1.126 RESID 102 (N): H 7.970 7.970 8.331 -0.361 RESID 103 (Y): N 119.975 119.975 118.473 1.502 RESID 103 (Y): HA 4.543 4.543 4.265 0.278 RESID 103 (Y): C 175.661 175.661 175.380 0.281 RESID 103 (Y): CA 57.839 57.839 57.918 -0.079 RESID 103 (Y): CB 38.096 38.096 35.724 2.372 RESID 103 (Y): H 7.765 7.765 8.159 -0.394 RESID 104 (V): N 115.353 115.353 115.505 -0.152 RESID 104 (V): HA 5.177 5.177 4.341 0.836 RESID 104 (V): C 172.244 172.244 175.194 -2.950 RESID 104 (V): CA 57.607 57.607 61.461 -3.854 RESID 104 (V): CB 35.973 35.973 32.580 3.393 RESID 104 (V): H 7.325 7.325 7.555 -0.230 RESID 105 (W): N 118.723 118.723 122.932 -4.209 RESID 105 (W): HA 4.827 4.827 5.046 -0.219 RESID 105 (W): C 175.772 175.772 175.509 0.263 RESID 105 (W): CA 54.765 54.765 55.478 -0.713 RESID 105 (W): CB 32.498 32.498 33.200 -0.702 RESID 105 (W): H 8.835 8.835 8.935 -0.100 RESID 106 (T): N 121.468 121.468 118.460 3.008 RESID 106 (T): HA 4.883 4.883 5.171 -0.288 RESID 106 (T): C 174.459 174.459 174.271 0.188 RESID 106 (T): CA 62.125 62.125 62.682 -0.557 RESID 106 (T): CB 69.467 69.467 69.732 -0.265 RESID 106 (T): H 9.571 9.571 9.259 0.312 RESID 107 (L): N 127.098 127.098 129.078 -1.980 RESID 107 (L): HA 4.822 4.822 5.004 -0.182 RESID 107 (L): C 175.229 175.229 176.319 -1.090 RESID 107 (L): CA 53.582 53.582 53.120 0.462 RESID 107 (L): CB 41.399 41.399 40.338 1.061 RESID 107 (L): H 7.619 7.619 8.275 -0.656 RESID 108 (T): N 119.647 119.647 120.323 -0.676 RESID 108 (T): HA 4.386 4.386 4.287 0.099 RESID 108 (T): C 173.286 173.286 174.000 -0.714 RESID 108 (T): CA 62.217 62.217 62.535 -0.318 RESID 108 (T): CB 70.076 70.076 68.364 1.712 RESID 108 (T): H 8.068 8.068 7.948 0.120 RESID 109 (L): N 130.409 130.409 130.992 -0.583 RESID 109 (L): HA 3.510 3.510 3.633 -0.123 RESID 109 (L): C 175.179 175.179 176.356 -1.177 RESID 109 (L): CA 55.277 55.277 55.087 0.189 RESID 109 (L): CB 40.598 40.598 42.861 -2.263 RESID 109 (L): H 8.900 8.900 8.216 0.684 RESID 110 (T): N 120.205 120.205 115.951 4.254 RESID 110 (T): HA 4.894 4.894 4.671 0.223 RESID 110 (T): C 176.376 176.376 175.400 0.976 RESID 110 (T): CA 60.103 60.103 60.643 -0.540 RESID 110 (T): CB 72.953 72.953 70.770 2.183 RESID 110 (T): H 7.665 7.665 8.323 -0.658 RESID 111 (S): N 117.022 117.022 114.281 2.741 RESID 111 (S): HA 4.190 4.190 4.252 -0.062 RESID 111 (S): C 174.720 174.720 175.259 -0.539 RESID 111 (S): CA 60.745 60.745 59.410 1.335 RESID 111 (S): CB 62.659 62.659 62.734 -0.075 RESID 111 (S): H 9.133 9.133 8.663 0.470 RESID 112 (G): N 107.314 107.314 108.268 -0.954 RESID 112 (G): C 172.942 172.942 172.621 0.321 RESID 112 (G): CA 44.142 44.142 45.214 -1.072 RESID 112 (G): H 8.239 8.239 7.488 0.751 RESID 113 (G): N 105.588 105.588 107.143 -1.555 RESID 113 (G): C 175.795 175.795 171.357 4.438 RESID 113 (G): CA 42.724 42.724 45.838 -3.114 RESID 113 (G): H 7.433 7.433 7.336 0.097 RESID 114 (Y): N 121.585 121.585 117.408 4.177 RESID 114 (Y): HA 4.842 4.842 5.192 -0.350 RESID 114 (Y): C 175.587 175.587 174.401 1.186 RESID 114 (Y): CA 61.238 61.238 56.465 4.773 RESID 114 (Y): CB 38.793 38.793 43.502 -4.708 RESID 114 (Y): H 9.691 9.691 8.812 0.879 RESID 115 (N): N 123.303 123.303 117.235 6.068 RESID 115 (N): HA 5.075 5.075 5.246 -0.171 RESID 115 (N): C 174.239 174.239 173.105 1.134 RESID 115 (N): CA 51.065 51.065 52.771 -1.706 RESID 115 (N): CB 40.542 40.542 43.167 -2.625 RESID 115 (N): H 9.363 9.363 8.482 0.881 RESID 116 (I): N 130.562 130.562 120.612 9.950 RESID 116 (I): HA 4.236 4.236 4.579 -0.343 RESID 116 (I): C 173.936 173.936 173.825 0.111 RESID 116 (I): CA 62.066 62.066 60.021 2.045 RESID 116 (I): CB 37.326 37.326 38.813 -1.487 RESID 116 (I): H 9.468 9.468 8.688 0.780 RESID 117 (Q): N 121.811 121.811 124.357 -2.546 RESID 117 (Q): HA 5.870 5.870 4.689 1.181 RESID 117 (Q): C 177.747 177.747 174.319 3.428 RESID 117 (Q): CA 53.156 53.156 53.651 -0.495 RESID 117 (Q): CB 37.420 37.420 33.655 3.765 RESID 117 (Q): H 8.836 8.836 8.209 0.627 RESID 118 (D): N 116.489 116.489 120.330 -3.841 RESID 118 (D): HA 4.827 4.827 4.547 0.280 RESID 118 (D): C 178.434 178.434 177.705 0.729 RESID 118 (D): CA 54.701 54.701 53.836 0.865 RESID 118 (D): CB 39.993 39.993 41.462 -1.469 RESID 118 (D): H 9.492 9.492 8.270 1.222 RESID 119 (G): N 113.761 113.761 106.148 7.613 RESID 119 (G): C 174.130 174.130 174.983 -0.853 RESID 119 (G): CA 46.711 46.711 47.068 -0.357 RESID 119 (G): H 10.193 10.193 8.848 1.345 RESID 120 (K): N 114.165 114.165 117.587 -3.422 RESID 120 (K): HA 4.346 4.346 4.534 -0.188 RESID 120 (K): C 175.032 175.032 175.547 -0.515 RESID 120 (K): CA 55.737 55.737 54.949 0.788 RESID 120 (K): CB 32.698 32.698 33.048 -0.350 RESID 120 (K): H 6.552 6.552 8.014 -1.462 RESID 121 (R): N 116.377 116.377 115.632 0.745 RESID 121 (R): HA 3.562 3.562 4.144 -0.582 RESID 121 (R): C 175.048 175.048 177.166 -2.118 RESID 121 (R): CA 58.164 58.164 57.311 0.853 RESID 121 (R): CB 26.672 26.672 27.008 -0.336 RESID 121 (R): H 7.608 7.608 7.928 -0.320 RESID 122 (T): N 113.874 113.874 108.750 5.124 RESID 122 (T): HA 4.518 4.518 4.142 0.376 RESID 122 (T): C 175.283 175.283 174.748 0.535 RESID 122 (T): CA 62.744 62.744 63.967 -1.223 RESID 122 (T): CB 71.739 71.739 69.825 1.914 RESID 122 (T): H 11.293 11.293 8.011 3.282 RESID 123 (V): N 118.928 118.928 113.358 5.570 RESID 123 (V): HA 4.786 4.786 4.889 -0.103 RESID 123 (V): C 174.592 174.592 173.221 1.371 RESID 123 (V): CA 60.369 60.369 59.350 1.018 RESID 123 (V): CB 37.229 37.229 35.152 2.077 RESID 123 (V): H 8.265 8.265 8.053 0.212 RESID 124 (S): N 112.714 112.714 114.006 -1.292 RESID 124 (S): HA 5.812 5.812 5.045 0.767 RESID 124 (S): C 175.334 175.334 173.553 1.781 RESID 124 (S): CA 57.979 57.979 56.714 1.265 RESID 124 (S): CB 67.321 67.321 65.887 1.434 RESID 124 (S): H 9.127 9.127 8.676 0.451 RESID 125 (W): N 125.209 125.209 124.541 0.668 RESID 125 (W): HA 5.627 5.627 5.133 0.494 RESID 125 (W): C 178.008 178.008 177.186 0.822 RESID 125 (W): CA 55.392 55.392 56.354 -0.962 RESID 125 (W): CB 29.926 29.926 28.828 1.099 RESID 125 (W): H 8.887 8.887 8.588 0.299 RESID 126 (S): N 119.520 119.520 116.500 3.020 RESID 126 (S): HA 5.432 5.432 5.517 -0.085 RESID 126 (S): C 171.577 171.577 172.974 -1.397 RESID 126 (S): CA 58.607 58.607 57.326 1.281 RESID 126 (S): CB 66.261 66.261 67.016 -0.755 RESID 126 (S): H 9.869 9.869 9.353 0.516 RESID 127 (L): N 113.677 113.677 118.702 -5.025 RESID 127 (L): HA 5.130 5.130 4.627 0.503 RESID 127 (L): C 176.487 176.487 175.178 1.309 RESID 127 (L): CA 52.512 52.512 53.761 -1.249 RESID 127 (L): CB 43.580 43.580 45.388 -1.808 RESID 127 (L): H 6.534 6.534 8.044 -1.510 RESID 128 (N): N 121.694 121.694 117.082 4.612 RESID 128 (N): HA 4.660 4.660 4.909 -0.249 RESID 128 (N): C 175.425 175.425 175.345 0.080 RESID 128 (N): CA 55.952 55.952 54.269 1.683 RESID 128 (N): CB 39.232 39.232 41.418 -2.186 RESID 128 (N): H 8.680 8.680 9.340 -0.660 RESID 129 (N): N 118.808 118.808 118.097 0.711 RESID 129 (N): HA 4.986 4.986 4.897 0.089 RESID 129 (N): C 175.767 175.767 174.990 0.777 RESID 129 (N): CA 54.061 54.061 53.284 0.777 RESID 129 (N): CB 41.171 41.171 40.132 1.039 RESID 129 (N): H 10.684 10.684 8.808 1.876 RESID 130 (A): N 127.747 127.747 123.080 4.667 RESID 130 (A): HA 3.556 3.556 4.011 -0.455 RESID 130 (A): C 172.520 172.520 175.932 -3.412 RESID 130 (A): CA 52.587 52.587 53.469 -0.882 RESID 130 (A): CB 16.178 16.178 17.106 -0.928 RESID 130 (A): H 10.346 10.346 8.220 2.126 RESID 131 (T): N 105.530 105.530 109.086 -3.556 RESID 131 (T): HA 4.446 4.446 4.713 -0.267 RESID 131 (T): C 173.606 173.606 173.604 0.002 RESID 131 (T): CA 58.311 58.311 59.689 -1.378 RESID 131 (T): CB 71.614 71.614 71.118 0.496 RESID 131 (T): H 7.048 7.048 7.646 -0.598 RESID 132 (A): N 121.772 121.772 123.559 -1.787 RESID 132 (A): HA 3.730 3.730 4.048 -0.318 RESID 132 (A): C 178.759 178.759 178.737 0.022 RESID 132 (A): CA 54.238 54.238 53.133 1.105 RESID 132 (A): CB 18.371 18.371 18.827 -0.456 RESID 132 (A): H 8.932 8.932 8.539 0.393 RESID 133 (G): N 113.923 113.923 111.207 2.716 RESID 133 (G): C 173.425 173.425 174.521 -1.096 RESID 133 (G): CA 45.223 45.223 45.213 0.010 RESID 133 (G): H 8.961 8.961 8.297 0.664 RESID 134 (E): N 123.206 123.206 120.442 2.764 RESID 134 (E): HA 3.954 3.954 4.260 -0.306 RESID 134 (E): C 176.144 176.144 175.104 1.040 RESID 134 (E): CA 57.261 57.261 56.365 0.896 RESID 134 (E): CB 31.079 31.079 30.660 0.419 RESID 134 (E): H 7.582 7.582 7.819 -0.237 RESID 135 (E): N 121.970 121.970 120.166 1.804 RESID 135 (E): HA 4.319 4.319 4.847 -0.528 RESID 135 (E): C 175.674 175.674 176.197 -0.523 RESID 135 (E): CA 55.936 55.936 54.927 1.009 RESID 135 (E): CB 28.741 28.741 32.439 -3.698 RESID 135 (E): H 8.257 8.257 8.396 -0.139 RESID 136 (V): N 123.620 123.620 123.514 0.106 RESID 136 (V): HA 3.692 3.692 3.915 -0.223 RESID 136 (V): C 173.701 173.701 175.584 -1.883 RESID 136 (V): CA 63.687 63.687 63.789 -0.102 RESID 136 (V): CB 31.940 31.940 31.806 0.134 RESID 136 (V): H 7.217 7.217 7.792 -0.575 RESID 137 (S): N 118.884 118.884 118.412 0.472 RESID 137 (S): HA 4.893 4.893 5.155 -0.262 RESID 137 (S): C 173.718 173.718 173.119 0.599 RESID 137 (S): CA 57.808 57.808 56.048 1.760 RESID 137 (S): CB 64.943 64.943 65.566 -0.623 RESID 137 (S): H 8.474 8.474 8.541 -0.067 RESID 138 (I): N 124.104 124.104 122.703 1.401 RESID 138 (I): HA 4.133 4.133 5.082 -0.949 RESID 138 (I): C 176.077 176.077 174.966 1.111 RESID 138 (I): CA 61.039 61.039 60.048 0.991 RESID 138 (I): CB 38.718 38.718 41.064 -2.346 RESID 138 (I): H 7.932 7.932 8.432 -0.500 RESID 139 (G): N 115.613 115.613 112.815 2.798 RESID 139 (G): C 171.871 171.871 172.138 -0.267 RESID 139 (G): CA 47.216 47.216 45.367 1.849 RESID 139 (G): H 8.505 8.505 8.380 0.125 RESID 140 (A): N 128.898 128.898 122.428 6.470 RESID 140 (A): HA 4.372 4.372 4.377 -0.005 RESID 140 (A): C 177.939 177.939 177.465 0.474 RESID 140 (A): CA 52.665 52.665 52.177 0.488 RESID 140 (A): CB 19.190 19.190 19.512 -0.322 RESID 140 (A): H 8.520 8.520 8.304 0.216 RESID 141 (D): N 120.771 120.771 118.830 1.941 RESID 141 (D): HA 4.580 4.580 4.382 0.198 RESID 141 (D): C 175.295 175.295 175.187 0.108 RESID 141 (D): CA 53.658 53.658 54.483 -0.825 RESID 141 (D): CB 40.514 40.514 41.229 -0.715 RESID 141 (D): H 8.516 8.516 8.392 0.124 RESID 142 (A): N 125.510 125.510 123.454 2.056 RESID 142 (A): HA 4.488 4.488 4.482 0.006 RESID 142 (A): C 177.697 177.697 176.849 0.848 RESID 142 (A): CA 51.905 51.905 51.584 0.321 RESID 142 (A): CB 21.518 21.518 21.427 0.091 RESID 142 (A): H 7.859 7.859 8.157 -0.298 RESID 143 (T): N 118.345 118.345 114.315 4.030 RESID 143 (T): HA 3.700 3.700 4.367 -0.667 RESID 143 (T): C 175.422 175.422 175.725 -0.303 RESID 143 (T): CA 64.609 64.609 63.625 0.984 RESID 143 (T): CB 69.243 69.243 68.986 0.257 RESID 143 (T): H 8.256 8.256 8.643 -0.387 RESID 144 (F): N 118.570 118.570 117.527 1.043 RESID 144 (F): HA 4.318 4.318 4.884 -0.566 RESID 144 (F): C 176.217 176.217 173.897 2.320 RESID 144 (F): CA 61.381 61.381 57.570 3.811 RESID 144 (F): CB 39.462 39.462 39.363 0.099 RESID 144 (F): H 8.717 8.717 7.693 1.024 RESID 145 (S): N 113.661 113.661 112.043 1.618 RESID 145 (S): HA 4.850 4.850 4.642 0.208 RESID 145 (S): C 176.622 176.622 175.013 1.609 RESID 145 (S): CA 59.453 59.453 56.897 2.556 RESID 145 (S): CB 62.390 62.390 64.189 -1.798 RESID 145 (S): H 8.676 8.676 7.151 1.525 RESID 146 (G): N 109.232 109.232 109.081 0.151 RESID 146 (G): C 174.279 174.279 172.800 1.479 RESID 146 (G): CA 44.879 44.879 44.234 0.645 RESID 146 (G): H 7.458 7.458 8.254 -0.796 RESID 147 (R): N 123.018 123.018 118.173 4.845 RESID 147 (R): HA 5.432 5.432 4.678 0.754 RESID 147 (R): C 173.815 173.815 174.011 -0.196 RESID 147 (R): CA 52.273 52.273 54.713 -2.440 RESID 147 (R): CB 32.740 32.740 34.449 -1.709 RESID 147 (R): H 7.569 7.569 7.226 0.343 RESID 148 (W): N 118.416 118.416 118.861 -0.445 RESID 148 (W): HA 4.831 4.831 5.266 -0.435 RESID 148 (W): C 174.346 174.346 174.859 -0.513 RESID 148 (W): CA 55.649 55.649 56.743 -1.094 RESID 148 (W): CB 31.991 31.991 33.432 -1.441 RESID 148 (W): H 8.710 8.710 9.226 -0.516 RESID 149 (V): N 125.860 125.860 117.963 7.897 RESID 149 (V): HA 4.119 4.119 4.546 -0.427 RESID 149 (V): C 173.558 173.558 173.831 -0.273 RESID 149 (V): CA 61.708 61.708 60.884 0.824 RESID 149 (V): CB 32.459 32.459 35.629 -3.170 RESID 149 (V): H 9.694 9.694 8.956 0.738 RESID 150 (I): N 125.094 125.094 123.708 1.386 RESID 150 (I): HA 4.834 4.834 5.042 -0.208 RESID 150 (I): C 175.551 175.551 174.729 0.822 RESID 150 (I): CA 60.985 60.985 59.662 1.323 RESID 150 (I): CB 38.754 38.754 41.388 -2.634 RESID 150 (I): H 7.745 7.745 8.412 -0.667 RESID 151 (E): N 126.812 126.812 122.625 4.187 RESID 151 (E): HA 4.865 4.865 4.900 -0.035 RESID 151 (E): C 174.295 174.295 174.561 -0.266 RESID 151 (E): CA 54.687 54.687 54.952 -0.265 RESID 151 (E): CB 33.871 33.871 34.882 -1.011 RESID 151 (E): H 8.929 8.929 8.603 0.326 RESID 152 (K): N 126.748 126.748 123.213 3.535 RESID 152 (K): HA 3.836 3.836 4.281 -0.445 RESID 152 (K): C 176.297 176.297 176.114 0.183 RESID 152 (K): CA 57.492 57.492 55.676 1.816 RESID 152 (K): CB 33.304 33.304 33.643 -0.339 RESID 152 (K): H 8.661 8.661 8.766 -0.105 N HA C CA CB H RESID 3 (H): 2.873 ----- ----- -0.136 -1.916 0.239 RESID 4 (H): -1.006 0.343 ----- -2.008 -0.507 -0.014 RESID 6 (H): ----- ----- ----- ----- -3.942 ----- RESID 10 (H): ----- ----- -1.657 -0.515 -2.098 ----- RESID 11 (S): 0.875 0.119 -0.525 -1.403 0.655 0.569 RESID 12 (G): 2.700 ----- 0.571 0.975 ----- 0.675 RESID 13 (D): -1.366 0.074 0.673 -1.077 -0.376 0.540 RESID 14 (S): 0.240 0.038 ----- 0.830 -0.724 0.152 RESID 15 (P): ----- 0.141 -0.223 -0.788 0.124 ----- RESID 16 (A): 2.653 0.234 0.279 -0.529 1.614 0.155 RESID 17 (V): 4.920 0.143 -0.813 0.011 0.934 0.526 RESID 18 (T): 0.990 -0.029 -1.155 -1.611 0.601 0.012 RESID 19 (L): -1.621 0.096 -1.055 0.371 1.291 -0.526 RESID 20 (S): -2.842 0.025 0.617 -0.677 -0.156 -0.955 RESID 21 (A): 1.227 -0.115 0.294 1.297 0.940 0.474 RESID 22 (G): -3.623 ----- -1.754 0.320 ----- 0.117 RESID 23 (N): 0.897 0.049 0.429 -1.142 -1.857 -0.453 RESID 24 (Y): 1.359 -0.118 1.220 1.037 0.042 0.743 RESID 25 (I): 2.424 0.052 0.888 0.803 -0.435 0.055 RESID 26 (I): 1.501 -0.169 0.084 0.346 0.191 0.485 RESID 27 (Y): -2.011 0.719 0.490 -0.702 0.696 0.368 RESID 28 (N): 2.441 -0.430 -2.072 2.128 1.083 0.171 RESID 29 (R): -4.889 -0.312 -3.895 1.548 0.643 -0.585 RESID 30 (V): 2.749 -0.077 -0.224 -0.985 -1.856 1.217 RESID 31 (L): 7.994 0.566 3.544 -2.619 4.978 1.013 RESID 32 (S): 3.202 0.281 ----- 2.262 -2.890 1.178 RESID 33 (P): ----- -0.453 -2.179 0.403 -3.367 ----- RESID 34 (R): -6.852 0.228 -0.691 -1.752 0.407 -0.449 RESID 35 (G): 4.829 ----- -0.774 2.206 ----- 0.631 RESID 36 (E): -1.708 -0.236 1.702 0.956 -2.908 0.165 RESID 37 (K): 4.096 0.337 0.132 0.125 1.019 0.220 RESID 38 (L): 3.212 -0.573 -0.561 -0.527 -1.714 1.697 RESID 39 (A): -0.300 -0.068 2.936 0.114 0.415 0.219 RESID 40 (L): 4.986 -0.380 1.781 1.331 0.235 1.001 RESID 41 (T): 1.626 -0.302 -0.928 1.724 0.836 0.643 RESID 42 (Y): 1.903 0.590 ----- -4.004 -0.282 0.548 RESID 43 (P): ----- 0.126 ----- 0.218 0.098 ----- RESID 44 (G): ----- ----- -1.546 0.945 ----- ----- RESID 45 (R): -2.836 -0.070 1.237 -0.483 1.458 -0.745 RESID 46 (Q): 1.003 -0.267 0.058 1.382 0.503 0.339 RESID 47 (R): -2.942 -0.481 -1.273 1.464 -0.539 0.956 RESID 48 (T): 0.546 0.155 ----- 0.228 0.260 0.571 RESID 49 (P): ----- -0.322 -1.158 1.807 0.643 ----- RESID 50 (V): 0.689 -0.049 -1.891 0.462 0.567 0.032 RESID 51 (T): -7.864 0.265 1.115 -1.783 1.666 -1.307 RESID 52 (V): -13.817 0.589 1.463 -2.787 -0.279 -0.792 RESID 53 (S): -6.798 ----- ----- ----- -1.195 -0.368 RESID 54 (P): ----- 0.279 1.345 0.015 -0.245 ----- RESID 55 (L): 3.989 0.272 1.924 0.263 1.256 0.398 RESID 56 (D): -0.787 -0.105 0.470 -0.538 -2.855 0.059 RESID 57 (G): -0.498 ----- -0.253 0.677 ----- -0.508 RESID 58 (S): 0.828 -0.257 1.413 1.166 -0.164 0.484 RESID 59 (S): 3.477 -0.044 0.393 0.927 -0.169 0.204 RESID 60 (E): -1.068 0.206 -0.562 1.230 -1.528 -0.150 RESID 61 (Q): 1.805 0.102 -2.735 -1.032 -3.165 -0.105 RESID 62 (A): -0.394 0.600 0.965 -0.824 0.204 -0.391 RESID 63 (W): 4.473 -0.589 -1.270 -0.095 -1.752 0.444 RESID 64 (I): 7.579 -0.665 3.003 1.532 -1.560 1.073 RESID 65 (L): 9.349 0.224 0.901 0.885 -1.396 0.378 RESID 66 (R): -2.094 -0.102 0.029 1.148 -0.421 -0.465 RESID 67 (S): 0.254 -0.732 0.926 -0.638 -0.934 -0.312 RESID 68 (Y): 4.723 -0.192 0.075 0.961 -2.081 0.453 RESID 69 (D): -0.538 -0.179 1.608 -0.318 -1.488 -0.821 RESID 70 (S): 8.103 -0.356 1.716 2.295 -1.961 0.484 RESID 71 (N): -2.423 -0.086 -0.161 0.463 -0.272 -0.523 RESID 72 (S): 0.347 -0.031 -0.450 0.202 -0.606 -0.399 RESID 73 (N): -2.063 0.089 -0.170 0.534 -0.202 -0.814 RESID 74 (T): -4.760 0.105 3.433 -0.951 1.526 0.155 RESID 75 (W): 1.752 -0.176 0.734 0.926 -0.490 0.091 RESID 76 (T): 0.207 0.098 0.981 0.131 -0.295 -0.018 RESID 77 (I): -1.071 -0.237 1.274 1.509 -0.575 0.152 RESID 78 (S): 1.028 0.342 ----- -0.120 -0.092 0.635 RESID 79 (P): ----- -0.230 0.794 0.666 -1.467 ----- RESID 80 (V): -2.211 -0.088 0.424 0.946 0.337 -1.003 RESID 81 (G): -0.956 ----- 0.839 -0.234 ----- 1.417 RESID 82 (S): -3.599 -0.210 ----- 0.358 -0.753 -0.214 RESID 83 (P): ----- -0.023 -0.729 1.095 1.001 ----- RESID 84 (N): 3.277 0.456 0.723 -1.213 0.487 -0.207 RESID 85 (S): 0.910 -0.344 0.264 2.107 -1.860 0.255 RESID 86 (Q): 0.017 0.345 4.315 -0.476 1.133 0.399 RESID 87 (I): -5.358 0.066 0.093 0.822 0.704 -0.134 RESID 88 (G): 3.287 ----- -1.622 -0.776 ----- 0.709 RESID 89 (W): 5.487 -0.718 0.708 0.726 -2.505 1.951 RESID 90 (G): 7.309 ----- 0.843 0.250 ----- 0.448 RESID 91 (A): 2.312 1.008 0.825 0.731 0.922 1.322 RESID 92 (G): 3.371 ----- 0.607 1.163 ----- 0.546 RESID 93 (N): -0.680 -0.386 -0.739 1.145 -2.052 -0.091 RESID 94 (V): 0.734 0.576 ----- -1.520 -0.696 -0.657 RESID 95 (P): ----- 0.067 0.074 -0.801 -1.326 ----- RESID 96 (V): -0.959 -0.218 -0.843 0.063 1.884 -0.477 RESID 97 (V): 2.977 -0.323 0.002 1.931 -2.154 1.146 RESID 98 (L): 4.197 -0.179 ----- 1.004 0.031 0.063 RESID 99 (P): ----- 0.128 ----- -0.283 -0.751 ----- RESID 100 (P): ----- -0.612 1.606 0.317 0.472 ----- RESID 101 (N): -5.070 -0.066 -3.027 0.327 -0.996 -1.257 RESID 102 (N): -2.022 -0.364 -1.199 0.223 1.126 -0.361 RESID 103 (Y): 1.502 0.278 0.281 -0.079 2.372 -0.394 RESID 104 (V): -0.152 0.836 -2.950 -3.854 3.393 -0.230 RESID 105 (W): -4.209 -0.219 0.263 -0.713 -0.702 -0.100 RESID 106 (T): 3.008 -0.288 0.188 -0.557 -0.265 0.312 RESID 107 (L): -1.980 -0.182 -1.090 0.462 1.061 -0.656 RESID 108 (T): -0.676 0.099 -0.714 -0.318 1.712 0.120 RESID 109 (L): -0.583 -0.123 -1.177 0.189 -2.263 0.684 RESID 110 (T): 4.254 0.223 0.976 -0.540 2.183 -0.658 RESID 111 (S): 2.741 -0.062 -0.539 1.335 -0.075 0.470 RESID 112 (G): -0.954 ----- 0.321 -1.072 ----- 0.751 RESID 113 (G): -1.555 ----- 4.438 -3.114 ----- 0.097 RESID 114 (Y): 4.177 -0.350 1.186 4.773 -4.708 0.879 RESID 115 (N): 6.068 -0.171 1.134 -1.706 -2.625 0.881 RESID 116 (I): 9.950 -0.343 0.111 2.045 -1.487 0.780 RESID 117 (Q): -2.546 1.181 3.428 -0.495 3.765 0.627 RESID 118 (D): -3.841 0.280 0.729 0.865 -1.469 1.222 RESID 119 (G): 7.613 ----- -0.853 -0.357 ----- 1.345 RESID 120 (K): -3.422 -0.188 -0.515 0.788 -0.350 -1.462 RESID 121 (R): 0.745 -0.582 -2.118 0.853 -0.336 -0.320 RESID 122 (T): 5.124 0.376 0.535 -1.223 1.914 3.282 RESID 123 (V): 5.570 -0.103 1.371 1.018 2.077 0.212 RESID 124 (S): -1.292 0.767 1.781 1.265 1.434 0.451 RESID 125 (W): 0.668 0.494 0.822 -0.962 1.099 0.299 RESID 126 (S): 3.020 -0.085 -1.397 1.281 -0.755 0.516 RESID 127 (L): -5.025 0.503 1.309 -1.249 -1.808 -1.510 RESID 128 (N): 4.612 -0.249 0.080 1.683 -2.186 -0.660 RESID 129 (N): 0.711 0.089 0.777 0.777 1.039 1.876 RESID 130 (A): 4.667 -0.455 -3.412 -0.882 -0.928 2.126 RESID 131 (T): -3.556 -0.267 0.002 -1.378 0.496 -0.598 RESID 132 (A): -1.787 -0.318 0.022 1.105 -0.456 0.393 RESID 133 (G): 2.716 ----- -1.096 0.010 ----- 0.664 RESID 134 (E): 2.764 -0.306 1.040 0.896 0.419 -0.237 RESID 135 (E): 1.804 -0.528 -0.523 1.009 -3.698 -0.139 RESID 136 (V): 0.106 -0.223 -1.883 -0.102 0.134 -0.575 RESID 137 (S): 0.472 -0.262 0.599 1.760 -0.623 -0.067 RESID 138 (I): 1.401 -0.949 1.111 0.991 -2.346 -0.500 RESID 139 (G): 2.798 ----- -0.267 1.849 ----- 0.125 RESID 140 (A): 6.470 -0.005 0.474 0.488 -0.322 0.216 RESID 141 (D): 1.941 0.198 0.108 -0.825 -0.715 0.124 RESID 142 (A): 2.056 0.006 0.848 0.321 0.091 -0.298 RESID 143 (T): 4.030 -0.667 -0.303 0.984 0.257 -0.387 RESID 144 (F): 1.043 -0.566 2.320 3.811 0.099 1.024 RESID 145 (S): 1.618 0.208 1.609 2.556 -1.798 1.525 RESID 146 (G): 0.151 ----- 1.479 0.645 ----- -0.796 RESID 147 (R): 4.845 0.754 -0.196 -2.440 -1.709 0.343 RESID 148 (W): -0.445 -0.435 -0.513 -1.094 -1.441 -0.516 RESID 149 (V): 7.897 -0.427 -0.273 0.824 -3.170 0.738 RESID 150 (I): 1.386 -0.208 0.822 1.323 -2.634 -0.667 RESID 151 (E): 4.187 -0.035 -0.266 -0.265 -1.011 0.326 RESID 152 (K): 3.535 -0.445 0.183 1.816 -0.339 -0.105 DATA CS_STAT_INFO N RMS: 3.755 ppm Count: 134 Average Difference: -0.985 +/- 3.637 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 159 Average Difference: 0.023 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.422 ppm Count: 133 Average Difference: -0.199 +/- 1.414 ppm DATA CS_STAT_INFO CA RMS: 1.326 ppm Count: 145 Average Difference: -0.230 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.596 ppm Count: 131 Average Difference: 0.363 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.762 ppm Count: 134 Average Difference: -0.183 +/- 0.742 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 109.900 0.015 RESID 2 (G): C 174.091 174.091 172.296 1.795 RESID 2 (G): CA 45.028 45.028 44.878 0.150 RESID 2 (G): H 8.434 8.434 8.246 0.188 RESID 3 (H): N 117.650 117.650 116.627 1.023 RESID 3 (H): CA 55.369 55.369 55.539 -0.170 RESID 3 (H): CB 28.871 28.871 30.525 -1.654 RESID 3 (H): H 8.324 8.324 8.202 0.122 RESID 4 (H): N 119.132 119.132 116.468 2.664 RESID 4 (H): HA 4.644 4.644 4.576 0.068 RESID 4 (H): CA 55.337 55.337 55.509 -0.172 RESID 4 (H): CB 29.115 29.115 31.992 -2.877 RESID 4 (H): H 8.502 8.502 7.612 0.890 RESID 6 (H): CB 29.308 29.308 30.793 -1.485 RESID 10 (H): C 174.264 174.264 174.758 -0.494 RESID 10 (H): CA 55.507 55.507 57.997 -2.490 RESID 10 (H): CB 29.374 29.374 29.483 -0.109 RESID 11 (S): N 118.350 118.350 113.924 4.426 RESID 11 (S): HA 4.407 4.407 4.469 -0.062 RESID 11 (S): C 174.835 174.835 174.186 0.649 RESID 11 (S): CA 58.711 58.711 58.640 0.071 RESID 11 (S): CB 63.792 63.792 64.033 -0.241 RESID 11 (S): H 8.453 8.453 8.133 0.320 RESID 12 (G): N 111.081 111.081 108.452 2.629 RESID 12 (G): C 173.879 173.879 173.092 0.787 RESID 12 (G): CA 45.406 45.406 45.436 -0.030 RESID 12 (G): H 8.459 8.459 8.225 0.234 RESID 13 (D): N 120.072 120.072 119.248 0.824 RESID 13 (D): HA 4.652 4.652 4.872 -0.220 RESID 13 (D): C 175.977 175.977 174.223 1.754 RESID 13 (D): CA 54.177 54.177 53.893 0.284 RESID 13 (D): CB 41.122 41.122 42.774 -1.652 RESID 13 (D): H 8.159 8.159 7.769 0.390 RESID 14 (S): N 116.998 116.998 117.120 -0.122 RESID 14 (S): HA 4.747 4.747 4.818 -0.071 RESID 14 (S): CA 56.503 56.503 55.702 0.801 RESID 14 (S): CB 63.472 63.472 64.169 -0.697 RESID 14 (S): H 8.224 8.224 8.329 -0.105 RESID 15 (P): HA 4.427 4.427 4.516 -0.089 RESID 15 (P): C 176.373 176.373 176.784 -0.411 RESID 15 (P): CA 63.239 63.239 63.295 -0.056 RESID 15 (P): CB 32.142 32.142 32.239 -0.097 RESID 16 (A): N 124.265 124.265 123.041 1.224 RESID 16 (A): HA 4.343 4.343 4.338 0.005 RESID 16 (A): C 177.516 177.516 177.255 0.261 RESID 16 (A): CA 52.409 52.409 52.604 -0.195 RESID 16 (A): CB 19.302 19.302 18.967 0.335 RESID 16 (A): H 8.302 8.302 8.677 -0.375 RESID 17 (V): N 119.472 119.472 116.085 3.387 RESID 17 (V): HA 4.232 4.232 3.952 0.280 RESID 17 (V): C 176.267 176.267 176.477 -0.210 RESID 17 (V): CA 62.242 62.242 62.405 -0.163 RESID 17 (V): CB 32.976 32.976 32.401 0.575 RESID 17 (V): H 8.045 8.045 7.360 0.685 RESID 18 (T): N 117.998 117.998 116.419 1.579 RESID 18 (T): HA 4.454 4.454 4.502 -0.048 RESID 18 (T): C 174.187 174.187 174.737 -0.550 RESID 18 (T): CA 61.550 61.550 61.879 -0.329 RESID 18 (T): CB 70.159 70.159 69.262 0.897 RESID 18 (T): H 8.266 8.266 8.438 -0.172 RESID 19 (L): N 125.153 125.153 121.966 3.187 RESID 19 (L): HA 4.261 4.261 4.081 0.180 RESID 19 (L): C 175.616 175.616 176.442 -0.826 RESID 19 (L): CA 55.426 55.426 55.683 -0.257 RESID 19 (L): CB 43.375 43.375 41.919 1.456 RESID 19 (L): H 8.060 8.060 8.034 0.026 RESID 20 (S): N 114.457 114.457 116.037 -1.580 RESID 20 (S): HA 4.928 4.928 4.891 0.037 RESID 20 (S): C 174.117 174.117 172.968 1.149 RESID 20 (S): CA 56.526 56.526 57.034 -0.508 RESID 20 (S): CB 65.679 65.679 65.462 0.217 RESID 20 (S): H 7.266 7.266 8.001 -0.735 RESID 21 (A): N 125.397 125.397 123.972 1.425 RESID 21 (A): HA 4.684 4.684 4.828 -0.144 RESID 21 (A): C 177.941 177.941 177.499 0.442 RESID 21 (A): CA 53.763 53.763 52.262 1.501 RESID 21 (A): CB 19.209 19.209 18.487 0.722 RESID 21 (A): H 8.984 8.984 8.627 0.357 RESID 22 (G): N 109.452 109.452 112.042 -2.590 RESID 22 (G): C 170.335 170.335 171.918 -1.583 RESID 22 (G): CA 45.362 45.362 45.655 -0.293 RESID 22 (G): H 8.405 8.405 8.657 -0.252 RESID 23 (N): N 119.618 119.618 119.114 0.504 RESID 23 (N): HA 5.847 5.847 5.811 0.036 RESID 23 (N): C 175.150 175.150 173.795 1.355 RESID 23 (N): CA 51.790 51.790 52.056 -0.266 RESID 23 (N): CB 38.741 38.741 41.412 -2.671 RESID 23 (N): H 8.086 8.086 8.363 -0.277 RESID 24 (Y): N 120.830 120.830 121.406 -0.576 RESID 24 (Y): HA 5.226 5.226 5.446 -0.220 RESID 24 (Y): C 175.585 175.585 174.655 0.930 RESID 24 (Y): CA 58.125 58.125 56.827 1.298 RESID 24 (Y): CB 43.818 43.818 43.563 0.255 RESID 24 (Y): H 9.915 9.915 9.229 0.686 RESID 25 (I): N 116.462 116.462 114.141 2.321 RESID 25 (I): HA 5.042 5.042 4.978 0.064 RESID 25 (I): C 175.136 175.136 174.302 0.834 RESID 25 (I): CA 60.603 60.603 59.858 0.745 RESID 25 (I): CB 41.194 41.194 41.476 -0.282 RESID 25 (I): H 9.211 9.211 9.062 0.149 RESID 26 (I): N 124.301 124.301 123.253 1.048 RESID 26 (I): HA 4.964 4.964 5.125 -0.161 RESID 26 (I): C 174.761 174.761 174.745 0.016 RESID 26 (I): CA 60.592 60.592 60.293 0.299 RESID 26 (I): CB 41.053 41.053 40.619 0.434 RESID 26 (I): H 9.545 9.545 9.059 0.486 RESID 27 (Y): N 121.435 121.435 123.754 -2.319 RESID 27 (Y): HA 6.177 6.177 5.447 0.730 RESID 27 (Y): C 173.904 173.904 173.486 0.418 RESID 27 (Y): CA 54.623 54.623 55.177 -0.554 RESID 27 (Y): CB 41.781 41.781 41.027 0.754 RESID 27 (Y): H 9.380 9.380 9.148 0.232 RESID 28 (N): N 122.035 122.035 120.038 1.997 RESID 28 (N): HA 3.764 3.764 4.147 -0.383 RESID 28 (N): C 174.302 174.302 176.422 -2.120 RESID 28 (N): CA 55.126 55.126 53.749 1.377 RESID 28 (N): CB 41.406 41.406 39.880 1.526 RESID 28 (N): H 8.473 8.473 8.446 0.027 RESID 29 (R): N 121.102 121.102 127.532 -6.430 RESID 29 (R): HA 3.844 3.844 4.176 -0.332 RESID 29 (R): C 173.572 173.572 177.367 -3.795 RESID 29 (R): CA 59.310 59.310 58.013 1.297 RESID 29 (R): CB 30.412 30.412 30.026 0.387 RESID 29 (R): H 7.757 7.757 8.525 -0.768 RESID 30 (V): N 118.325 118.325 116.861 1.464 RESID 30 (V): HA 3.929 3.929 3.775 0.154 RESID 30 (V): C 176.163 176.163 175.856 0.307 RESID 30 (V): CA 62.580 62.580 63.748 -1.168 RESID 30 (V): CB 30.309 30.309 32.103 -1.794 RESID 30 (V): H 8.960 8.960 7.605 1.355 RESID 31 (L): N 125.358 125.358 115.226 10.132 RESID 31 (L): HA 4.467 4.467 4.021 0.446 RESID 31 (L): C 179.102 179.102 176.061 3.041 RESID 31 (L): CA 54.037 54.037 56.040 -2.003 RESID 31 (L): CB 45.624 45.624 41.312 4.312 RESID 31 (L): H 8.840 8.840 7.536 1.304 RESID 32 (S): N 116.871 116.871 113.537 3.334 RESID 32 (S): HA 5.351 5.351 5.319 0.032 RESID 32 (S): CA 57.278 57.278 54.518 2.760 RESID 32 (S): CB 62.111 62.111 64.885 -2.773 RESID 32 (S): H 9.279 9.279 8.027 1.252 RESID 33 (P): HA 3.854 3.854 4.306 -0.452 RESID 33 (P): C 175.113 175.113 177.495 -2.382 RESID 33 (P): CA 65.280 65.280 64.440 0.840 RESID 33 (P): CB 28.497 28.497 31.746 -3.249 RESID 34 (R): N 110.154 110.154 116.818 -6.664 RESID 34 (R): HA 4.466 4.466 4.157 0.309 RESID 34 (R): C 176.792 176.792 177.581 -0.789 RESID 34 (R): CA 54.474 54.474 56.766 -2.292 RESID 34 (R): CB 30.594 30.594 30.522 0.072 RESID 34 (R): H 7.229 7.229 7.688 -0.459 RESID 35 (G): N 110.075 110.075 105.365 4.710 RESID 35 (G): C 173.280 173.280 173.994 -0.714 RESID 35 (G): CA 46.991 46.991 44.660 2.331 RESID 35 (G): H 8.564 8.564 8.022 0.542 RESID 36 (E): N 116.756 116.756 118.746 -1.990 RESID 36 (E): HA 4.340 4.340 4.598 -0.258 RESID 36 (E): C 176.837 176.837 175.364 1.473 RESID 36 (E): CA 54.943 54.943 54.115 0.828 RESID 36 (E): CB 30.163 30.163 33.383 -3.220 RESID 36 (E): H 7.744 7.744 7.643 0.101 RESID 37 (K): N 123.737 123.737 120.247 3.490 RESID 37 (K): HA 4.401 4.401 4.055 0.346 RESID 37 (K): C 176.061 176.061 175.524 0.537 RESID 37 (K): CA 56.873 56.873 57.258 -0.385 RESID 37 (K): CB 33.647 33.647 32.882 0.765 RESID 37 (K): H 8.646 8.646 8.503 0.143 RESID 38 (L): N 126.529 126.529 123.767 2.762 RESID 38 (L): HA 4.226 4.226 4.790 -0.564 RESID 38 (L): C 174.352 174.352 174.571 -0.219 RESID 38 (L): CA 53.322 53.322 53.913 -0.591 RESID 38 (L): CB 41.666 41.666 43.453 -1.787 RESID 38 (L): H 10.448 10.448 8.759 1.689 RESID 39 (A): N 126.895 126.895 127.628 -0.733 RESID 39 (A): HA 5.227 5.227 5.313 -0.086 RESID 39 (A): C 178.749 178.749 175.807 2.942 RESID 39 (A): CA 50.226 50.226 49.816 0.410 RESID 39 (A): CB 21.509 21.509 21.298 0.211 RESID 39 (A): H 8.758 8.758 8.710 0.048 RESID 40 (L): N 126.597 126.597 122.919 3.678 RESID 40 (L): HA 4.337 4.337 4.611 -0.274 RESID 40 (L): C 178.329 178.329 176.548 1.781 RESID 40 (L): CA 56.886 56.886 55.910 0.977 RESID 40 (L): CB 43.309 43.309 42.771 0.538 RESID 40 (L): H 9.642 9.642 8.697 0.945 RESID 41 (T): N 126.452 126.452 125.556 0.896 RESID 41 (T): HA 4.914 4.914 5.178 -0.264 RESID 41 (T): C 172.464 172.464 173.423 -0.959 RESID 41 (T): CA 63.267 63.267 61.519 1.748 RESID 41 (T): CB 71.866 71.866 71.036 0.830 RESID 41 (T): H 9.790 9.790 9.097 0.693 RESID 42 (Y): N 130.518 130.518 129.203 1.315 RESID 42 (Y): HA 5.083 5.083 4.478 0.605 RESID 42 (Y): CA 53.910 53.910 58.393 -4.483 RESID 42 (Y): CB 39.107 39.107 39.500 -0.393 RESID 42 (Y): H 9.413 9.413 8.996 0.417 RESID 43 (P): HA 4.461 4.461 4.368 0.093 RESID 43 (P): CA 63.438 63.438 63.016 0.423 RESID 43 (P): CB 32.675 32.675 33.005 -0.330 RESID 44 (G): C 171.689 171.689 173.494 -1.805 RESID 44 (G): CA 45.669 45.669 44.846 0.823 RESID 45 (R): N 113.951 113.951 117.246 -3.295 RESID 45 (R): HA 4.557 4.557 4.571 -0.014 RESID 45 (R): C 175.167 175.167 174.061 1.106 RESID 45 (R): CA 54.144 54.144 54.562 -0.418 RESID 45 (R): CB 33.350 33.350 31.742 1.608 RESID 45 (R): H 6.426 6.426 7.365 -0.939 RESID 46 (Q): N 119.093 119.093 118.600 0.493 RESID 46 (Q): HA 4.423 4.423 4.335 0.088 RESID 46 (Q): C 177.310 177.310 176.986 0.324 RESID 46 (Q): CA 56.636 56.636 56.222 0.414 RESID 46 (Q): CB 30.478 30.478 29.354 1.124 RESID 46 (Q): H 8.684 8.684 8.449 0.235 RESID 47 (R): N 113.762 113.762 116.145 -2.383 RESID 47 (R): HA 3.511 3.511 4.001 -0.490 RESID 47 (R): C 174.095 174.095 175.150 -1.055 RESID 47 (R): CA 58.815 58.815 57.533 1.282 RESID 47 (R): CB 27.785 27.785 27.964 -0.179 RESID 47 (R): H 9.748 9.748 8.726 1.022 RESID 48 (T): N 114.684 114.684 114.690 -0.006 RESID 48 (T): HA 4.906 4.906 4.762 0.144 RESID 48 (T): CA 60.152 60.152 59.545 0.607 RESID 48 (T): CB 72.019 72.019 71.352 0.667 RESID 48 (T): H 8.141 8.141 7.641 0.500 RESID 49 (P): HA 4.342 4.342 4.535 -0.193 RESID 49 (P): C 175.445 175.445 176.416 -0.971 RESID 49 (P): CA 64.097 64.097 62.780 1.317 RESID 49 (P): CB 32.827 32.827 32.115 0.711 RESID 50 (V): N 123.235 123.235 123.605 -0.370 RESID 50 (V): HA 3.916 3.916 3.925 -0.009 RESID 50 (V): C 174.498 174.498 176.409 -1.911 RESID 50 (V): CA 64.022 64.022 62.623 1.399 RESID 50 (V): CB 32.277 32.277 31.738 0.539 RESID 50 (V): H 8.185 8.185 8.318 -0.133 RESID 51 (T): N 113.767 113.767 121.575 -7.808 RESID 51 (T): HA 5.340 5.340 4.834 0.506 RESID 51 (T): C 174.791 174.791 173.612 1.179 RESID 51 (T): CA 59.203 59.203 61.086 -1.883 RESID 51 (T): CB 72.699 72.699 70.719 1.980 RESID 51 (T): H 7.049 7.049 8.363 -1.314 RESID 52 (V): N 107.297 107.297 121.519 -14.222 RESID 52 (V): HA 5.502 5.502 4.882 0.620 RESID 52 (V): C 175.630 175.630 174.395 1.235 RESID 52 (V): CA 58.533 58.533 61.639 -3.106 RESID 52 (V): CB 34.843 34.843 34.929 -0.086 RESID 52 (V): H 8.051 8.051 8.886 -0.835 RESID 53 (S): N 114.419 114.419 121.832 -7.413 RESID 53 (S): CB 64.703 64.703 66.053 -1.350 RESID 53 (S): H 8.648 8.648 9.016 -0.368 RESID 54 (P): HA 4.757 4.757 4.500 0.257 RESID 54 (P): C 177.708 177.708 176.313 1.395 RESID 54 (P): CA 63.398 63.398 63.383 0.015 RESID 54 (P): CB 31.916 31.916 32.216 -0.300 RESID 55 (L): N 128.615 128.615 124.254 4.361 RESID 55 (L): HA 4.486 4.486 4.182 0.304 RESID 55 (L): C 178.618 178.618 176.679 1.939 RESID 55 (L): CA 56.290 56.290 55.848 0.442 RESID 55 (L): CB 43.540 43.540 42.179 1.361 RESID 55 (L): H 8.680 8.680 8.253 0.427 RESID 56 (D): N 126.056 126.056 126.996 -0.940 RESID 56 (D): HA 4.725 4.725 4.800 -0.075 RESID 56 (D): C 177.449 177.449 176.985 0.464 RESID 56 (D): CA 53.278 53.278 53.739 -0.461 RESID 56 (D): CB 41.006 41.006 43.807 -2.801 RESID 56 (D): H 9.686 9.686 9.655 0.031 RESID 57 (G): N 109.161 109.161 109.793 -0.632 RESID 57 (G): C 174.411 174.411 174.629 -0.218 RESID 57 (G): CA 46.036 46.036 45.487 0.549 RESID 57 (G): H 8.138 8.138 8.584 -0.446 RESID 58 (S): N 116.057 116.057 115.024 1.033 RESID 58 (S): HA 4.311 4.311 4.551 -0.240 RESID 58 (S): C 177.216 177.216 175.814 1.402 RESID 58 (S): CA 58.466 58.466 57.299 1.167 RESID 58 (S): CB 64.620 64.620 64.779 -0.159 RESID 58 (S): H 8.162 8.162 7.674 0.488 RESID 59 (S): N 119.805 119.805 114.360 5.445 RESID 59 (S): HA 4.041 4.041 4.113 -0.072 RESID 59 (S): C 176.656 176.656 175.675 0.981 RESID 59 (S): CA 61.602 61.602 60.399 1.203 RESID 59 (S): CB 62.661 62.661 62.669 -0.008 RESID 59 (S): H 9.019 9.019 8.796 0.223 RESID 60 (E): N 118.614 118.614 119.935 -1.321 RESID 60 (E): HA 4.241 4.241 4.154 0.087 RESID 60 (E): C 177.218 177.218 176.887 0.331 RESID 60 (E): CA 59.511 59.511 57.156 2.355 RESID 60 (E): CB 27.719 27.719 29.699 -1.980 RESID 60 (E): H 8.519 8.519 7.678 0.841 RESID 61 (Q): N 118.739 118.739 117.482 1.257 RESID 61 (Q): HA 5.161 5.161 5.037 0.124 RESID 61 (Q): C 173.161 173.161 175.738 -2.577 RESID 61 (Q): CA 54.258 54.258 55.326 -1.068 RESID 61 (Q): CB 27.939 27.939 31.625 -3.686 RESID 61 (Q): H 7.666 7.666 7.865 -0.199 RESID 62 (A): N 122.479 122.479 123.041 -0.562 RESID 62 (A): HA 5.068 5.068 4.476 0.592 RESID 62 (A): C 176.567 176.567 175.502 1.065 RESID 62 (A): CA 51.141 51.141 51.914 -0.773 RESID 62 (A): CB 20.693 20.693 20.575 0.118 RESID 62 (A): H 7.228 7.228 7.713 -0.485 RESID 63 (W): N 124.886 124.886 119.536 5.350 RESID 63 (W): HA 4.960 4.960 5.465 -0.505 RESID 63 (W): C 174.271 174.271 175.290 -1.019 RESID 63 (W): CA 55.876 55.876 56.124 -0.248 RESID 63 (W): CB 32.019 32.019 33.896 -1.877 RESID 63 (W): H 9.568 9.568 8.919 0.649 RESID 64 (I): N 122.573 122.573 115.407 7.166 RESID 64 (I): HA 4.716 4.716 5.341 -0.625 RESID 64 (I): C 177.143 177.143 174.120 3.023 RESID 64 (I): CA 61.031 61.031 59.620 1.411 RESID 64 (I): CB 40.329 40.329 41.727 -1.398 RESID 64 (I): H 10.260 10.260 9.335 0.925 RESID 65 (L): N 132.354 132.354 123.673 8.681 RESID 65 (L): HA 5.500 5.500 5.377 0.123 RESID 65 (L): C 177.014 177.014 176.199 0.815 RESID 65 (L): CA 54.239 54.239 53.310 0.929 RESID 65 (L): CB 42.436 42.436 43.916 -1.480 RESID 65 (L): H 9.424 9.424 8.966 0.458 RESID 66 (R): N 120.491 120.491 123.320 -2.829 RESID 66 (R): HA 4.870 4.870 4.884 -0.014 RESID 66 (R): C 175.205 175.205 175.109 0.096 RESID 66 (R): CA 54.930 54.930 53.763 1.167 RESID 66 (R): CB 32.930 32.930 33.930 -1.000 RESID 66 (R): H 8.395 8.395 8.763 -0.368 RESID 67 (S): N 119.783 119.783 116.664 3.119 RESID 67 (S): HA 3.068 3.068 3.785 -0.717 RESID 67 (S): C 174.554 174.554 173.479 1.075 RESID 67 (S): CA 58.564 58.564 59.507 -0.943 RESID 67 (S): CB 62.516 62.516 63.781 -1.265 RESID 67 (S): H 8.571 8.571 8.828 -0.257 RESID 68 (Y): N 130.761 130.761 126.794 3.967 RESID 68 (Y): HA 4.442 4.442 4.632 -0.190 RESID 68 (Y): C 174.497 174.497 174.161 0.336 RESID 68 (Y): CA 59.703 59.703 58.558 1.145 RESID 68 (Y): CB 39.136 39.136 41.423 -2.287 RESID 68 (Y): H 8.524 8.524 7.838 0.686 RESID 69 (D): N 116.748 116.748 117.143 -0.395 RESID 69 (D): HA 4.585 4.585 4.692 -0.107 RESID 69 (D): C 176.343 176.343 174.704 1.639 RESID 69 (D): CA 52.870 52.870 53.570 -0.700 RESID 69 (D): CB 41.874 41.874 42.597 -0.723 RESID 69 (D): H 6.988 6.988 7.620 -0.632 RESID 70 (S): N 123.125 123.125 117.774 5.351 RESID 70 (S): HA 4.256 4.256 4.556 -0.300 RESID 70 (S): C 177.052 177.052 175.365 1.687 RESID 70 (S): CA 60.839 60.839 58.908 1.931 RESID 70 (S): CB 62.553 62.553 63.956 -1.403 RESID 70 (S): H 8.754 8.754 8.422 0.332 RESID 71 (N): N 119.889 119.889 119.623 0.266 RESID 71 (N): HA 4.536 4.536 4.721 -0.185 RESID 71 (N): C 176.267 176.267 176.114 0.153 RESID 71 (N): CA 55.799 55.799 55.230 0.570 RESID 71 (N): CB 38.577 38.577 39.072 -0.495 RESID 71 (N): H 8.314 8.314 8.147 0.167 RESID 72 (S): N 112.068 112.068 111.643 0.425 RESID 72 (S): HA 4.540 4.540 4.634 -0.094 RESID 72 (S): C 173.732 173.732 174.030 -0.298 RESID 72 (S): CA 57.751 57.751 57.816 -0.065 RESID 72 (S): CB 63.985 63.985 65.117 -1.132 RESID 72 (S): H 7.520 7.520 8.361 -0.841 RESID 73 (N): N 117.412 117.412 120.835 -3.423 RESID 73 (N): HA 4.476 4.476 4.359 0.117 RESID 73 (N): C 173.430 173.430 173.611 -0.181 RESID 73 (N): CA 54.537 54.537 54.301 0.236 RESID 73 (N): CB 37.089 37.089 37.085 0.004 RESID 73 (N): H 7.881 7.881 7.931 -0.050 RESID 74 (T): N 103.610 103.610 108.061 -4.451 RESID 74 (T): HA 5.507 5.507 5.430 0.077 RESID 74 (T): C 177.237 177.237 173.585 3.652 RESID 74 (T): CA 59.633 59.633 60.604 -0.971 RESID 74 (T): CB 72.103 72.103 70.944 1.159 RESID 74 (T): H 7.727 7.727 7.436 0.291 RESID 75 (W): N 124.666 124.666 122.573 2.093 RESID 75 (W): HA 5.170 5.170 5.344 -0.174 RESID 75 (W): C 176.062 176.062 175.636 0.426 RESID 75 (W): CA 57.663 57.663 56.650 1.014 RESID 75 (W): CB 33.213 33.213 33.964 -0.751 RESID 75 (W): H 9.409 9.409 9.353 0.056 RESID 76 (T): N 110.767 110.767 111.441 -0.674 RESID 76 (T): HA 5.092 5.092 5.028 0.064 RESID 76 (T): C 174.551 174.551 173.834 0.717 RESID 76 (T): CA 60.584 60.584 60.694 -0.110 RESID 76 (T): CB 71.472 71.472 71.503 -0.031 RESID 76 (T): H 9.430 9.430 9.333 0.097 RESID 77 (I): N 121.419 121.419 122.952 -1.533 RESID 77 (I): HA 5.065 5.065 5.337 -0.272 RESID 77 (I): C 176.155 176.155 174.744 1.411 RESID 77 (I): CA 61.926 61.926 60.356 1.570 RESID 77 (I): CB 40.811 40.811 41.287 -0.476 RESID 77 (I): H 9.196 9.196 9.018 0.178 RESID 78 (S): N 121.963 121.963 121.198 0.765 RESID 78 (S): HA 5.584 5.584 5.297 0.287 RESID 78 (S): CA 55.733 55.733 55.766 -0.033 RESID 78 (S): CB 65.891 65.891 65.993 -0.102 RESID 78 (S): H 9.133 9.133 8.484 0.649 RESID 79 (P): HA 3.814 3.814 4.131 -0.317 RESID 79 (P): C 178.105 178.105 177.213 0.892 RESID 79 (P): CA 62.746 62.746 62.053 0.692 RESID 79 (P): CB 30.216 30.216 31.844 -1.628 RESID 80 (V): N 121.939 121.939 122.402 -0.463 RESID 80 (V): HA 3.559 3.559 3.680 -0.121 RESID 80 (V): C 177.678 177.678 177.286 0.392 RESID 80 (V): CA 66.091 66.091 65.056 1.035 RESID 80 (V): CB 31.550 31.550 31.334 0.216 RESID 80 (V): H 7.345 7.345 8.218 -0.873 RESID 81 (G): N 104.563 104.563 106.001 -1.438 RESID 81 (G): C 174.942 174.942 174.552 0.390 RESID 81 (G): CA 45.103 45.103 45.458 -0.355 RESID 81 (G): H 8.945 8.945 7.635 1.310 RESID 82 (S): N 111.874 111.874 114.901 -3.027 RESID 82 (S): HA 4.619 4.619 4.841 -0.222 RESID 82 (S): CA 55.607 55.607 56.259 -0.652 RESID 82 (S): CB 62.293 62.293 63.560 -1.268 RESID 82 (S): H 6.959 6.959 7.046 -0.087 RESID 83 (P): HA 4.329 4.329 4.637 -0.308 RESID 83 (P): C 176.569 176.569 176.921 -0.352 RESID 83 (P): CA 65.265 65.265 64.001 1.264 RESID 83 (P): CB 32.753 32.753 31.995 0.758 RESID 84 (N): N 116.421 116.421 115.578 0.843 RESID 84 (N): HA 4.982 4.982 4.540 0.442 RESID 84 (N): C 175.953 175.953 175.569 0.384 RESID 84 (N): CA 52.887 52.887 54.313 -1.426 RESID 84 (N): CB 38.821 38.821 38.025 0.796 RESID 84 (N): H 8.489 8.489 8.495 -0.006 RESID 85 (S): N 114.678 114.678 113.822 0.856 RESID 85 (S): HA 4.613 4.613 4.882 -0.269 RESID 85 (S): C 172.917 172.917 172.204 0.713 RESID 85 (S): CA 59.267 59.267 57.808 1.459 RESID 85 (S): CB 64.480 64.480 66.736 -2.256 RESID 85 (S): H 7.982 7.982 7.682 0.300 RESID 86 (Q): N 118.988 118.988 117.224 1.764 RESID 86 (Q): HA 5.451 5.451 5.314 0.137 RESID 86 (Q): C 179.177 179.177 174.787 4.390 RESID 86 (Q): CA 54.365 54.365 53.918 0.447 RESID 86 (Q): CB 34.650 34.650 32.970 1.680 RESID 86 (Q): H 9.414 9.414 9.190 0.224 RESID 87 (I): N 119.732 119.732 120.927 -1.195 RESID 87 (I): HA 4.634 4.634 4.879 -0.245 RESID 87 (I): C 176.507 176.507 177.039 -0.532 RESID 87 (I): CA 63.494 63.494 61.761 1.733 RESID 87 (I): CB 38.268 38.268 38.262 0.006 RESID 87 (I): H 8.863 8.863 8.733 0.130 RESID 88 (G): N 118.300 118.300 113.993 4.307 RESID 88 (G): C 170.546 170.546 172.391 -1.845 RESID 88 (G): CA 43.391 43.391 44.170 -0.779 RESID 88 (G): H 9.739 9.739 9.007 0.732 RESID 89 (W): N 126.107 126.107 121.625 4.482 RESID 89 (W): HA 4.512 4.512 4.838 -0.326 RESID 89 (W): C 176.074 176.074 176.956 -0.882 RESID 89 (W): CA 56.162 56.162 57.573 -1.411 RESID 89 (W): CB 30.349 30.349 30.595 -0.246 RESID 89 (W): H 9.872 9.872 8.273 1.599 RESID 90 (G): N 115.792 115.792 108.950 6.842 RESID 90 (G): C 174.246 174.246 173.494 0.752 RESID 90 (G): CA 45.360 45.360 44.496 0.864 RESID 90 (G): H 8.953 8.953 8.438 0.515 RESID 91 (A): N 123.941 123.941 121.015 2.926 RESID 91 (A): HA 4.231 4.231 3.809 0.422 RESID 91 (A): C 178.553 178.553 177.295 1.258 RESID 91 (A): CA 53.493 53.493 53.357 0.136 RESID 91 (A): CB 18.327 18.327 17.014 1.313 RESID 91 (A): H 8.361 8.361 8.130 0.231 RESID 92 (G): N 109.115 109.115 105.983 3.132 RESID 92 (G): C 174.443 174.443 174.089 0.354 RESID 92 (G): CA 45.222 45.222 44.216 1.006 RESID 92 (G): H 8.814 8.814 8.434 0.380 RESID 93 (N): N 114.247 114.247 116.037 -1.790 RESID 93 (N): HA 4.417 4.417 4.913 -0.496 RESID 93 (N): C 172.621 172.621 173.421 -0.800 RESID 93 (N): CA 55.183 55.183 53.952 1.232 RESID 93 (N): CB 36.270 36.270 37.737 -1.467 RESID 93 (N): H 8.623 8.623 8.714 -0.091 RESID 94 (V): N 112.572 112.572 112.686 -0.114 RESID 94 (V): HA 5.100 5.100 4.636 0.464 RESID 94 (V): CA 56.702 56.702 58.330 -1.628 RESID 94 (V): CB 34.101 34.101 34.000 0.101 RESID 94 (V): H 6.953 6.953 7.572 -0.619 RESID 95 (P): HA 4.885 4.885 4.946 -0.061 RESID 95 (P): C 176.117 176.117 176.224 -0.107 RESID 95 (P): CA 61.249 61.249 62.032 -0.783 RESID 95 (P): CB 30.763 30.763 31.836 -1.073 RESID 96 (V): N 113.170 113.170 115.567 -2.397 RESID 96 (V): HA 4.724 4.724 4.891 -0.167 RESID 96 (V): C 173.693 173.693 174.598 -0.905 RESID 96 (V): CA 58.947 58.947 58.669 0.278 RESID 96 (V): CB 37.392 37.392 35.810 1.581 RESID 96 (V): H 8.228 8.228 9.025 -0.797 RESID 97 (V): N 122.149 122.149 121.042 1.107 RESID 97 (V): HA 4.662 4.662 4.448 0.214 RESID 97 (V): C 174.817 174.817 174.749 0.068 RESID 97 (V): CA 63.524 63.524 63.239 0.284 RESID 97 (V): CB 31.364 31.364 30.812 0.552 RESID 97 (V): H 8.900 8.900 8.035 0.865 RESID 98 (L): N 129.879 129.879 128.857 1.022 RESID 98 (L): HA 5.052 5.052 5.167 -0.115 RESID 98 (L): CA 52.739 52.739 51.695 1.044 RESID 98 (L): CB 46.171 46.171 47.040 -0.869 RESID 98 (L): H 9.327 9.327 9.249 0.078 RESID 99 (P): HA 4.774 4.774 4.810 -0.036 RESID 99 (P): CA 61.511 61.511 61.059 0.452 RESID 99 (P): CB 30.469 30.469 31.127 -0.658 RESID 100 (P): HA 3.943 3.943 4.486 -0.543 RESID 100 (P): C 177.238 177.238 175.658 1.580 RESID 100 (P): CA 63.927 63.927 64.321 -0.394 RESID 100 (P): CB 32.376 32.376 31.425 0.951 RESID 101 (N): N 118.409 118.409 123.212 -4.803 RESID 101 (N): HA 4.476 4.476 4.544 -0.068 RESID 101 (N): C 170.708 170.708 173.697 -2.989 RESID 101 (N): CA 53.024 53.024 52.828 0.195 RESID 101 (N): CB 37.551 37.551 38.392 -0.842 RESID 101 (N): H 6.971 6.971 8.326 -1.355 RESID 102 (N): N 112.776 112.776 114.487 -1.711 RESID 102 (N): HA 3.787 3.787 4.118 -0.331 RESID 102 (N): C 173.806 173.806 174.380 -0.574 RESID 102 (N): CA 54.087 54.087 53.915 0.172 RESID 102 (N): CB 37.185 37.185 36.189 0.996 RESID 102 (N): H 7.970 7.970 8.250 -0.280 RESID 103 (Y): N 119.975 119.975 118.067 1.908 RESID 103 (Y): HA 4.543 4.543 4.209 0.334 RESID 103 (Y): C 175.661 175.661 175.400 0.261 RESID 103 (Y): CA 57.839 57.839 58.859 -1.020 RESID 103 (Y): CB 38.096 38.096 37.888 0.208 RESID 103 (Y): H 7.765 7.765 8.191 -0.426 RESID 104 (V): N 115.353 115.353 116.737 -1.384 RESID 104 (V): HA 5.177 5.177 4.909 0.268 RESID 104 (V): C 172.244 172.244 174.024 -1.780 RESID 104 (V): CA 57.607 57.607 59.180 -1.573 RESID 104 (V): CB 35.973 35.973 34.867 1.106 RESID 104 (V): H 7.325 7.325 7.723 -0.398 RESID 105 (W): N 118.723 118.723 120.033 -1.310 RESID 105 (W): HA 4.827 4.827 4.847 -0.020 RESID 105 (W): C 175.772 175.772 175.066 0.706 RESID 105 (W): CA 54.765 54.765 55.910 -1.145 RESID 105 (W): CB 32.498 32.498 33.204 -0.706 RESID 105 (W): H 8.835 8.835 9.104 -0.269 RESID 106 (T): N 121.468 121.468 118.432 3.036 RESID 106 (T): HA 4.883 4.883 5.328 -0.445 RESID 106 (T): C 174.459 174.459 173.680 0.779 RESID 106 (T): CA 62.125 62.125 62.322 -0.197 RESID 106 (T): CB 69.467 69.467 70.140 -0.673 RESID 106 (T): H 9.571 9.571 9.065 0.506 RESID 107 (L): N 127.098 127.098 127.854 -0.756 RESID 107 (L): HA 4.822 4.822 5.166 -0.344 RESID 107 (L): C 175.229 175.229 176.563 -1.334 RESID 107 (L): CA 53.582 53.582 53.240 0.342 RESID 107 (L): CB 41.399 41.399 43.670 -2.271 RESID 107 (L): H 7.619 7.619 8.214 -0.595 RESID 108 (T): N 119.647 119.647 119.217 0.430 RESID 108 (T): HA 4.386 4.386 4.648 -0.262 RESID 108 (T): C 173.286 173.286 172.328 0.958 RESID 108 (T): CA 62.217 62.217 61.086 1.131 RESID 108 (T): CB 70.076 70.076 71.908 -1.832 RESID 108 (T): H 8.068 8.068 8.743 -0.675 RESID 109 (L): N 130.409 130.409 126.788 3.621 RESID 109 (L): HA 3.510 3.510 4.437 -0.927 RESID 109 (L): C 175.179 175.179 175.645 -0.466 RESID 109 (L): CA 55.277 55.277 52.943 2.334 RESID 109 (L): CB 40.598 40.598 43.931 -3.333 RESID 109 (L): H 8.900 8.900 8.504 0.396 RESID 110 (T): N 120.205 120.205 114.324 5.881 RESID 110 (T): HA 4.894 4.894 4.775 0.119 RESID 110 (T): C 176.376 176.376 175.623 0.753 RESID 110 (T): CA 60.103 60.103 60.694 -0.591 RESID 110 (T): CB 72.953 72.953 71.207 1.746 RESID 110 (T): H 7.665 7.665 8.195 -0.530 RESID 111 (S): N 117.022 117.022 115.009 2.013 RESID 111 (S): HA 4.190 4.190 4.271 -0.081 RESID 111 (S): C 174.720 174.720 175.224 -0.504 RESID 111 (S): CA 60.745 60.745 59.546 1.199 RESID 111 (S): CB 62.659 62.659 62.566 0.092 RESID 111 (S): H 9.133 9.133 8.684 0.449 RESID 112 (G): N 107.314 107.314 108.141 -0.827 RESID 112 (G): C 172.942 172.942 172.727 0.215 RESID 112 (G): CA 44.142 44.142 44.509 -0.367 RESID 112 (G): H 8.239 8.239 7.566 0.673 RESID 113 (G): N 105.588 105.588 106.799 -1.211 RESID 113 (G): C 175.795 175.795 172.449 3.346 RESID 113 (G): CA 42.724 42.724 44.921 -2.197 RESID 113 (G): H 7.433 7.433 7.485 -0.052 RESID 114 (Y): N 121.585 121.585 119.686 1.899 RESID 114 (Y): HA 4.842 4.842 5.186 -0.344 RESID 114 (Y): C 175.587 175.587 175.655 -0.068 RESID 114 (Y): CA 61.238 61.238 58.976 2.262 RESID 114 (Y): CB 38.793 38.793 40.258 -1.465 RESID 114 (Y): H 9.691 9.691 8.239 1.452 RESID 115 (N): N 123.303 123.303 116.253 7.050 RESID 115 (N): HA 5.075 5.075 5.269 -0.194 RESID 115 (N): C 174.239 174.239 173.334 0.905 RESID 115 (N): CA 51.065 51.065 52.654 -1.589 RESID 115 (N): CB 40.542 40.542 43.359 -2.817 RESID 115 (N): H 9.363 9.363 9.066 0.297 RESID 116 (I): N 130.562 130.562 120.087 10.475 RESID 116 (I): HA 4.236 4.236 4.582 -0.346 RESID 116 (I): C 173.936 173.936 174.196 -0.260 RESID 116 (I): CA 62.066 62.066 60.190 1.876 RESID 116 (I): CB 37.326 37.326 39.653 -2.326 RESID 116 (I): H 9.468 9.468 8.655 0.813 RESID 117 (Q): N 121.811 121.811 124.352 -2.541 RESID 117 (Q): HA 5.870 5.870 5.019 0.851 RESID 117 (Q): C 177.747 177.747 174.341 3.406 RESID 117 (Q): CA 53.156 53.156 53.800 -0.644 RESID 117 (Q): CB 37.420 37.420 33.812 3.608 RESID 117 (Q): H 8.836 8.836 8.892 -0.056 RESID 118 (D): N 116.489 116.489 118.550 -2.061 RESID 118 (D): HA 4.827 4.827 4.965 -0.138 RESID 118 (D): C 178.434 178.434 177.433 1.001 RESID 118 (D): CA 54.701 54.701 51.929 2.772 RESID 118 (D): CB 39.993 39.993 42.472 -2.479 RESID 118 (D): H 9.492 9.492 8.073 1.419 RESID 119 (G): N 113.761 113.761 106.698 7.063 RESID 119 (G): C 174.130 174.130 176.344 -2.214 RESID 119 (G): CA 46.711 46.711 47.290 -0.579 RESID 119 (G): H 10.193 10.193 8.862 1.331 RESID 120 (K): N 114.165 114.165 120.903 -6.738 RESID 120 (K): HA 4.346 4.346 4.223 0.123 RESID 120 (K): C 175.032 175.032 176.493 -1.461 RESID 120 (K): CA 55.737 55.737 57.690 -1.952 RESID 120 (K): CB 32.698 32.698 32.727 -0.029 RESID 120 (K): H 6.552 6.552 8.205 -1.653 RESID 121 (R): N 116.377 116.377 114.038 2.339 RESID 121 (R): HA 3.562 3.562 4.058 -0.496 RESID 121 (R): C 175.048 175.048 176.925 -1.877 RESID 121 (R): CA 58.164 58.164 57.789 0.375 RESID 121 (R): CB 26.672 26.672 26.739 -0.067 RESID 121 (R): H 7.608 7.608 8.106 -0.498 RESID 122 (T): N 113.874 113.874 110.596 3.278 RESID 122 (T): HA 4.518 4.518 4.302 0.216 RESID 122 (T): C 175.283 175.283 174.616 0.667 RESID 122 (T): CA 62.744 62.744 63.846 -1.102 RESID 122 (T): CB 71.739 71.739 69.300 2.439 RESID 122 (T): H 11.293 11.293 8.408 2.885 RESID 123 (V): N 118.928 118.928 114.384 4.544 RESID 123 (V): HA 4.786 4.786 5.018 -0.232 RESID 123 (V): C 174.592 174.592 173.661 0.931 RESID 123 (V): CA 60.369 60.369 59.645 0.724 RESID 123 (V): CB 37.229 37.229 35.337 1.893 RESID 123 (V): H 8.265 8.265 7.669 0.596 RESID 124 (S): N 112.714 112.714 114.305 -1.591 RESID 124 (S): HA 5.812 5.812 5.168 0.644 RESID 124 (S): C 175.334 175.334 173.525 1.809 RESID 124 (S): CA 57.979 57.979 56.979 1.000 RESID 124 (S): CB 67.321 67.321 66.231 1.090 RESID 124 (S): H 9.127 9.127 8.900 0.227 RESID 125 (W): N 125.209 125.209 125.559 -0.350 RESID 125 (W): HA 5.627 5.627 5.279 0.348 RESID 125 (W): C 178.008 178.008 177.566 0.442 RESID 125 (W): CA 55.392 55.392 55.820 -0.428 RESID 125 (W): CB 29.926 29.926 29.164 0.762 RESID 125 (W): H 8.887 8.887 8.418 0.469 RESID 126 (S): N 119.520 119.520 113.896 5.624 RESID 126 (S): HA 5.432 5.432 5.372 0.060 RESID 126 (S): C 171.577 171.577 172.907 -1.330 RESID 126 (S): CA 58.607 58.607 56.993 1.614 RESID 126 (S): CB 66.261 66.261 66.505 -0.244 RESID 126 (S): H 9.869 9.869 9.407 0.462 RESID 127 (L): N 113.677 113.677 118.982 -5.305 RESID 127 (L): HA 5.130 5.130 4.706 0.424 RESID 127 (L): C 176.487 176.487 176.685 -0.198 RESID 127 (L): CA 52.512 52.512 53.027 -0.515 RESID 127 (L): CB 43.580 43.580 45.646 -2.066 RESID 127 (L): H 6.534 6.534 7.740 -1.206 RESID 128 (N): N 121.694 121.694 119.518 2.176 RESID 128 (N): HA 4.660 4.660 4.788 -0.128 RESID 128 (N): C 175.425 175.425 175.145 0.280 RESID 128 (N): CA 55.952 55.952 55.033 0.919 RESID 128 (N): CB 39.232 39.232 39.421 -0.189 RESID 128 (N): H 8.680 8.680 9.048 -0.368 RESID 129 (N): N 118.808 118.808 115.350 3.458 RESID 129 (N): HA 4.986 4.986 4.944 0.042 RESID 129 (N): C 175.767 175.767 174.540 1.227 RESID 129 (N): CA 54.061 54.061 53.186 0.875 RESID 129 (N): CB 41.171 41.171 38.522 2.649 RESID 129 (N): H 10.684 10.684 7.905 2.779 RESID 130 (A): N 127.747 127.747 122.992 4.755 RESID 130 (A): HA 3.556 3.556 3.971 -0.415 RESID 130 (A): C 172.520 172.520 176.361 -3.841 RESID 130 (A): CA 52.587 52.587 53.301 -0.714 RESID 130 (A): CB 16.178 16.178 16.976 -0.798 RESID 130 (A): H 10.346 10.346 8.452 1.894 RESID 131 (T): N 105.530 105.530 107.873 -2.343 RESID 131 (T): HA 4.446 4.446 4.794 -0.348 RESID 131 (T): C 173.606 173.606 174.024 -0.418 RESID 131 (T): CA 58.311 58.311 59.069 -0.758 RESID 131 (T): CB 71.614 71.614 71.613 0.001 RESID 131 (T): H 7.048 7.048 7.893 -0.845 RESID 132 (A): N 121.772 121.772 123.419 -1.647 RESID 132 (A): HA 3.730 3.730 4.076 -0.346 RESID 132 (A): C 178.759 178.759 178.561 0.198 RESID 132 (A): CA 54.238 54.238 53.057 1.181 RESID 132 (A): CB 18.371 18.371 18.755 -0.383 RESID 132 (A): H 8.932 8.932 8.562 0.370 RESID 133 (G): N 113.923 113.923 110.691 3.232 RESID 133 (G): C 173.425 173.425 174.716 -1.291 RESID 133 (G): CA 45.223 45.223 45.634 -0.411 RESID 133 (G): H 8.961 8.961 8.301 0.660 RESID 134 (E): N 123.206 123.206 121.301 1.905 RESID 134 (E): HA 3.954 3.954 4.440 -0.486 RESID 134 (E): C 176.144 176.144 175.140 1.004 RESID 134 (E): CA 57.261 57.261 55.332 1.929 RESID 134 (E): CB 31.079 31.079 31.061 0.019 RESID 134 (E): H 7.582 7.582 7.990 -0.408 RESID 135 (E): N 121.970 121.970 119.094 2.876 RESID 135 (E): HA 4.319 4.319 4.687 -0.368 RESID 135 (E): C 175.674 175.674 175.913 -0.239 RESID 135 (E): CA 55.936 55.936 54.779 1.157 RESID 135 (E): CB 28.741 28.741 32.271 -3.530 RESID 135 (E): H 8.257 8.257 8.425 -0.168 RESID 136 (V): N 123.620 123.620 125.149 -1.529 RESID 136 (V): HA 3.692 3.692 3.985 -0.293 RESID 136 (V): C 173.701 173.701 174.590 -0.889 RESID 136 (V): CA 63.687 63.687 63.322 0.365 RESID 136 (V): CB 31.940 31.940 32.480 -0.540 RESID 136 (V): H 7.217 7.217 7.831 -0.614 RESID 137 (S): N 118.884 118.884 121.582 -2.698 RESID 137 (S): HA 4.893 4.893 4.722 0.171 RESID 137 (S): C 173.718 173.718 172.967 0.751 RESID 137 (S): CA 57.808 57.808 56.182 1.626 RESID 137 (S): CB 64.943 64.943 65.745 -0.802 RESID 137 (S): H 8.474 8.474 8.607 -0.133 RESID 138 (I): N 124.104 124.104 120.613 3.491 RESID 138 (I): HA 4.133 4.133 5.092 -0.959 RESID 138 (I): C 176.077 176.077 175.441 0.636 RESID 138 (I): CA 61.039 61.039 59.920 1.119 RESID 138 (I): CB 38.718 38.718 41.910 -3.192 RESID 138 (I): H 7.932 7.932 7.976 -0.044 RESID 139 (G): N 115.613 115.613 112.261 3.352 RESID 139 (G): C 171.871 171.871 173.206 -1.335 RESID 139 (G): CA 47.216 47.216 45.306 1.910 RESID 139 (G): H 8.505 8.505 8.559 -0.054 RESID 140 (A): N 128.898 128.898 121.230 7.668 RESID 140 (A): HA 4.372 4.372 4.560 -0.188 RESID 140 (A): C 177.939 177.939 177.331 0.608 RESID 140 (A): CA 52.665 52.665 54.415 -1.750 RESID 140 (A): CB 19.190 19.190 18.971 0.220 RESID 140 (A): H 8.520 8.520 8.457 0.063 RESID 141 (D): N 120.771 120.771 114.416 6.355 RESID 141 (D): HA 4.580 4.580 4.601 -0.021 RESID 141 (D): C 175.295 175.295 174.346 0.949 RESID 141 (D): CA 53.658 53.658 53.746 -0.088 RESID 141 (D): CB 40.514 40.514 42.505 -1.991 RESID 141 (D): H 8.516 8.516 7.857 0.659 RESID 142 (A): N 125.510 125.510 123.109 2.401 RESID 142 (A): HA 4.488 4.488 4.697 -0.209 RESID 142 (A): C 177.697 177.697 177.802 -0.105 RESID 142 (A): CA 51.905 51.905 51.703 0.202 RESID 142 (A): CB 21.518 21.518 21.035 0.483 RESID 142 (A): H 7.859 7.859 8.230 -0.371 RESID 143 (T): N 118.345 118.345 116.734 1.611 RESID 143 (T): HA 3.700 3.700 4.231 -0.531 RESID 143 (T): C 175.422 175.422 175.257 0.165 RESID 143 (T): CA 64.609 64.609 64.413 0.196 RESID 143 (T): CB 69.243 69.243 68.964 0.279 RESID 143 (T): H 8.256 8.256 8.791 -0.535 RESID 144 (F): N 118.570 118.570 117.567 1.003 RESID 144 (F): HA 4.318 4.318 4.745 -0.427 RESID 144 (F): C 176.217 176.217 174.692 1.525 RESID 144 (F): CA 61.381 61.381 57.798 3.583 RESID 144 (F): CB 39.462 39.462 39.477 -0.015 RESID 144 (F): H 8.717 8.717 7.957 0.760 RESID 145 (S): N 113.661 113.661 113.160 0.501 RESID 145 (S): HA 4.850 4.850 4.351 0.499 RESID 145 (S): C 176.622 176.622 175.055 1.567 RESID 145 (S): CA 59.453 59.453 56.773 2.680 RESID 145 (S): CB 62.390 62.390 63.728 -1.338 RESID 145 (S): H 8.676 8.676 7.282 1.394 RESID 146 (G): N 109.232 109.232 109.857 -0.625 RESID 146 (G): C 174.279 174.279 173.446 0.833 RESID 146 (G): CA 44.879 44.879 44.806 0.073 RESID 146 (G): H 7.458 7.458 7.839 -0.381 RESID 147 (R): N 123.018 123.018 118.452 4.566 RESID 147 (R): HA 5.432 5.432 5.123 0.309 RESID 147 (R): C 173.815 173.815 174.556 -0.741 RESID 147 (R): CA 52.273 52.273 54.639 -2.366 RESID 147 (R): CB 32.740 32.740 33.933 -1.193 RESID 147 (R): H 7.569 7.569 7.210 0.359 RESID 148 (W): N 118.416 118.416 120.641 -2.225 RESID 148 (W): HA 4.831 4.831 5.212 -0.381 RESID 148 (W): C 174.346 174.346 174.480 -0.134 RESID 148 (W): CA 55.649 55.649 56.866 -1.217 RESID 148 (W): CB 31.991 31.991 33.371 -1.380 RESID 148 (W): H 8.710 8.710 9.298 -0.588 RESID 149 (V): N 125.860 125.860 118.169 7.691 RESID 149 (V): HA 4.119 4.119 4.430 -0.311 RESID 149 (V): C 173.558 173.558 173.969 -0.411 RESID 149 (V): CA 61.708 61.708 61.001 0.707 RESID 149 (V): CB 32.459 32.459 35.395 -2.936 RESID 149 (V): H 9.694 9.694 8.947 0.747 RESID 150 (I): N 125.094 125.094 124.248 0.846 RESID 150 (I): HA 4.834 4.834 5.058 -0.224 RESID 150 (I): C 175.551 175.551 175.260 0.291 RESID 150 (I): CA 60.985 60.985 59.484 1.501 RESID 150 (I): CB 38.754 38.754 41.551 -2.797 RESID 150 (I): H 7.745 7.745 8.324 -0.579 RESID 151 (E): N 126.812 126.812 124.815 1.997 RESID 151 (E): HA 4.865 4.865 4.753 0.112 RESID 151 (E): C 174.295 174.295 174.594 -0.299 RESID 151 (E): CA 54.687 54.687 54.639 0.048 RESID 151 (E): CB 33.871 33.871 34.436 -0.565 RESID 151 (E): H 8.929 8.929 8.871 0.058 RESID 152 (K): N 126.748 126.748 124.107 2.641 RESID 152 (K): HA 3.836 3.836 4.112 -0.276 RESID 152 (K): C 176.297 176.297 175.957 0.340 RESID 152 (K): CA 57.492 57.492 55.313 2.179 RESID 152 (K): CB 33.304 33.304 33.104 0.200 RESID 152 (K): H 8.661 8.661 8.564 0.097 N HA C CA CB H RESID 3 (H): 1.023 ----- ----- -0.170 -1.654 0.122 RESID 4 (H): 2.664 0.068 ----- -0.172 -2.877 0.890 RESID 6 (H): ----- ----- ----- ----- -1.485 ----- RESID 10 (H): ----- ----- -0.494 -2.490 -0.109 ----- RESID 11 (S): 4.426 -0.062 0.649 0.071 -0.241 0.320 RESID 12 (G): 2.629 ----- 0.787 -0.030 ----- 0.234 RESID 13 (D): 0.824 -0.220 1.754 0.284 -1.652 0.390 RESID 14 (S): -0.122 -0.071 ----- 0.801 -0.697 -0.105 RESID 15 (P): ----- -0.089 -0.411 -0.056 -0.097 ----- RESID 16 (A): 1.224 0.005 0.261 -0.195 0.335 -0.375 RESID 17 (V): 3.387 0.280 -0.210 -0.163 0.575 0.685 RESID 18 (T): 1.579 -0.048 -0.550 -0.329 0.897 -0.172 RESID 19 (L): 3.187 0.180 -0.826 -0.257 1.456 0.026 RESID 20 (S): -1.580 0.037 1.149 -0.508 0.217 -0.735 RESID 21 (A): 1.425 -0.144 0.442 1.501 0.722 0.357 RESID 22 (G): -2.590 ----- -1.583 -0.293 ----- -0.252 RESID 23 (N): 0.504 0.036 1.355 -0.266 -2.671 -0.277 RESID 24 (Y): -0.576 -0.220 0.930 1.298 0.255 0.686 RESID 25 (I): 2.321 0.064 0.834 0.745 -0.282 0.149 RESID 26 (I): 1.048 -0.161 0.016 0.299 0.434 0.486 RESID 27 (Y): -2.319 0.730 0.418 -0.554 0.754 0.232 RESID 28 (N): 1.997 -0.383 -2.120 1.377 1.526 0.027 RESID 29 (R): -6.430 -0.332 -3.795 1.297 0.387 -0.768 RESID 30 (V): 1.464 0.154 0.307 -1.168 -1.794 1.355 RESID 31 (L): 10.132 0.446 3.041 -2.003 4.312 1.304 RESID 32 (S): 3.334 0.032 ----- 2.760 -2.773 1.252 RESID 33 (P): ----- -0.452 -2.382 0.840 -3.249 ----- RESID 34 (R): -6.664 0.309 -0.789 -2.292 0.072 -0.459 RESID 35 (G): 4.710 ----- -0.714 2.331 ----- 0.542 RESID 36 (E): -1.990 -0.258 1.473 0.828 -3.220 0.101 RESID 37 (K): 3.490 0.346 0.537 -0.385 0.765 0.143 RESID 38 (L): 2.762 -0.564 -0.219 -0.591 -1.787 1.689 RESID 39 (A): -0.733 -0.086 2.942 0.410 0.211 0.048 RESID 40 (L): 3.678 -0.274 1.781 0.977 0.538 0.945 RESID 41 (T): 0.896 -0.264 -0.959 1.748 0.830 0.693 RESID 42 (Y): 1.315 0.605 ----- -4.483 -0.393 0.417 RESID 43 (P): ----- 0.093 ----- 0.423 -0.330 ----- RESID 44 (G): ----- ----- -1.805 0.823 ----- ----- RESID 45 (R): -3.295 -0.014 1.106 -0.418 1.608 -0.939 RESID 46 (Q): 0.493 0.088 0.324 0.414 1.124 0.235 RESID 47 (R): -2.383 -0.490 -1.055 1.282 -0.179 1.022 RESID 48 (T): -0.006 0.144 ----- 0.607 0.667 0.500 RESID 49 (P): ----- -0.193 -0.971 1.317 0.711 ----- RESID 50 (V): -0.370 -0.009 -1.911 1.399 0.539 -0.133 RESID 51 (T): -7.808 0.506 1.179 -1.883 1.980 -1.314 RESID 52 (V): -14.222 0.620 1.235 -3.106 -0.086 -0.835 RESID 53 (S): -7.413 ----- ----- ----- -1.350 -0.368 RESID 54 (P): ----- 0.257 1.395 0.015 -0.300 ----- RESID 55 (L): 4.361 0.304 1.939 0.442 1.361 0.427 RESID 56 (D): -0.940 -0.075 0.464 -0.461 -2.801 0.031 RESID 57 (G): -0.632 ----- -0.218 0.549 ----- -0.446 RESID 58 (S): 1.033 -0.240 1.402 1.167 -0.159 0.488 RESID 59 (S): 5.445 -0.072 0.981 1.203 -0.008 0.223 RESID 60 (E): -1.321 0.087 0.331 2.355 -1.980 0.841 RESID 61 (Q): 1.257 0.124 -2.577 -1.068 -3.686 -0.199 RESID 62 (A): -0.562 0.592 1.065 -0.773 0.118 -0.485 RESID 63 (W): 5.350 -0.505 -1.019 -0.248 -1.877 0.649 RESID 64 (I): 7.166 -0.625 3.023 1.411 -1.398 0.925 RESID 65 (L): 8.681 0.123 0.815 0.929 -1.480 0.458 RESID 66 (R): -2.829 -0.014 0.096 1.167 -1.000 -0.368 RESID 67 (S): 3.119 -0.717 1.075 -0.943 -1.265 -0.257 RESID 68 (Y): 3.967 -0.190 0.336 1.145 -2.287 0.686 RESID 69 (D): -0.395 -0.107 1.639 -0.700 -0.723 -0.632 RESID 70 (S): 5.351 -0.300 1.687 1.931 -1.403 0.332 RESID 71 (N): 0.266 -0.185 0.153 0.570 -0.495 0.167 RESID 72 (S): 0.425 -0.094 -0.298 -0.065 -1.132 -0.841 RESID 73 (N): -3.423 0.117 -0.181 0.236 0.004 -0.050 RESID 74 (T): -4.451 0.077 3.652 -0.971 1.159 0.291 RESID 75 (W): 2.093 -0.174 0.426 1.014 -0.751 0.056 RESID 76 (T): -0.674 0.064 0.717 -0.110 -0.031 0.097 RESID 77 (I): -1.533 -0.272 1.411 1.570 -0.476 0.178 RESID 78 (S): 0.765 0.287 ----- -0.033 -0.102 0.649 RESID 79 (P): ----- -0.317 0.892 0.692 -1.628 ----- RESID 80 (V): -0.463 -0.121 0.392 1.035 0.216 -0.873 RESID 81 (G): -1.438 ----- 0.390 -0.355 ----- 1.310 RESID 82 (S): -3.027 -0.222 ----- -0.652 -1.268 -0.087 RESID 83 (P): ----- -0.308 -0.352 1.264 0.758 ----- RESID 84 (N): 0.843 0.442 0.384 -1.426 0.796 -0.006 RESID 85 (S): 0.856 -0.269 0.713 1.459 -2.256 0.300 RESID 86 (Q): 1.764 0.137 4.390 0.447 1.680 0.224 RESID 87 (I): -1.195 -0.245 -0.532 1.733 0.006 0.130 RESID 88 (G): 4.307 ----- -1.845 -0.779 ----- 0.732 RESID 89 (W): 4.482 -0.326 -0.882 -1.411 -0.246 1.599 RESID 90 (G): 6.842 ----- 0.752 0.864 ----- 0.515 RESID 91 (A): 2.926 0.422 1.258 0.136 1.313 0.231 RESID 92 (G): 3.132 ----- 0.354 1.006 ----- 0.380 RESID 93 (N): -1.790 -0.496 -0.800 1.232 -1.467 -0.091 RESID 94 (V): -0.114 0.464 ----- -1.628 0.101 -0.619 RESID 95 (P): ----- -0.061 -0.107 -0.783 -1.073 ----- RESID 96 (V): -2.397 -0.167 -0.905 0.278 1.581 -0.797 RESID 97 (V): 1.107 0.214 0.068 0.284 0.552 0.865 RESID 98 (L): 1.022 -0.115 ----- 1.044 -0.869 0.078 RESID 99 (P): ----- -0.036 ----- 0.452 -0.658 ----- RESID 100 (P): ----- -0.543 1.580 -0.394 0.951 ----- RESID 101 (N): -4.803 -0.068 -2.989 0.195 -0.842 -1.355 RESID 102 (N): -1.711 -0.331 -0.574 0.172 0.996 -0.280 RESID 103 (Y): 1.908 0.334 0.261 -1.020 0.208 -0.426 RESID 104 (V): -1.384 0.268 -1.780 -1.573 1.106 -0.398 RESID 105 (W): -1.310 -0.020 0.706 -1.145 -0.706 -0.269 RESID 106 (T): 3.036 -0.445 0.779 -0.197 -0.673 0.506 RESID 107 (L): -0.756 -0.344 -1.334 0.342 -2.271 -0.595 RESID 108 (T): 0.430 -0.262 0.958 1.131 -1.832 -0.675 RESID 109 (L): 3.621 -0.927 -0.466 2.334 -3.333 0.396 RESID 110 (T): 5.881 0.119 0.753 -0.591 1.746 -0.530 RESID 111 (S): 2.013 -0.081 -0.504 1.199 0.092 0.449 RESID 112 (G): -0.827 ----- 0.215 -0.367 ----- 0.673 RESID 113 (G): -1.211 ----- 3.346 -2.197 ----- -0.052 RESID 114 (Y): 1.899 -0.344 -0.068 2.262 -1.465 1.452 RESID 115 (N): 7.050 -0.194 0.905 -1.589 -2.817 0.297 RESID 116 (I): 10.475 -0.346 -0.260 1.876 -2.326 0.813 RESID 117 (Q): -2.541 0.851 3.406 -0.644 3.608 -0.056 RESID 118 (D): -2.061 -0.138 1.001 2.772 -2.479 1.419 RESID 119 (G): 7.063 ----- -2.214 -0.579 ----- 1.331 RESID 120 (K): -6.738 0.123 -1.461 -1.952 -0.029 -1.653 RESID 121 (R): 2.339 -0.496 -1.877 0.375 -0.067 -0.498 RESID 122 (T): 3.278 0.216 0.667 -1.102 2.439 2.885 RESID 123 (V): 4.544 -0.232 0.931 0.724 1.893 0.596 RESID 124 (S): -1.591 0.644 1.809 1.000 1.090 0.227 RESID 125 (W): -0.350 0.348 0.442 -0.428 0.762 0.469 RESID 126 (S): 5.624 0.060 -1.330 1.614 -0.244 0.462 RESID 127 (L): -5.305 0.424 -0.198 -0.515 -2.066 -1.206 RESID 128 (N): 2.176 -0.128 0.280 0.919 -0.189 -0.368 RESID 129 (N): 3.458 0.042 1.227 0.875 2.649 2.779 RESID 130 (A): 4.755 -0.415 -3.841 -0.714 -0.798 1.894 RESID 131 (T): -2.343 -0.348 -0.418 -0.758 0.001 -0.845 RESID 132 (A): -1.647 -0.346 0.198 1.181 -0.383 0.370 RESID 133 (G): 3.232 ----- -1.291 -0.411 ----- 0.660 RESID 134 (E): 1.905 -0.486 1.004 1.929 0.019 -0.408 RESID 135 (E): 2.876 -0.368 -0.239 1.157 -3.530 -0.168 RESID 136 (V): -1.529 -0.293 -0.889 0.365 -0.540 -0.614 RESID 137 (S): -2.698 0.171 0.751 1.626 -0.802 -0.133 RESID 138 (I): 3.491 -0.959 0.636 1.119 -3.192 -0.044 RESID 139 (G): 3.352 ----- -1.335 1.910 ----- -0.054 RESID 140 (A): 7.668 -0.188 0.608 -1.750 0.220 0.063 RESID 141 (D): 6.355 -0.021 0.949 -0.088 -1.991 0.659 RESID 142 (A): 2.401 -0.209 -0.105 0.202 0.483 -0.371 RESID 143 (T): 1.611 -0.531 0.165 0.196 0.279 -0.535 RESID 144 (F): 1.003 -0.427 1.525 3.583 -0.015 0.760 RESID 145 (S): 0.501 0.499 1.567 2.680 -1.338 1.394 RESID 146 (G): -0.625 ----- 0.833 0.073 ----- -0.381 RESID 147 (R): 4.566 0.309 -0.741 -2.366 -1.193 0.359 RESID 148 (W): -2.225 -0.381 -0.134 -1.217 -1.380 -0.588 RESID 149 (V): 7.691 -0.311 -0.411 0.707 -2.936 0.747 RESID 150 (I): 0.846 -0.224 0.291 1.501 -2.797 -0.579 RESID 151 (E): 1.997 0.112 -0.299 0.048 -0.565 0.058 RESID 152 (K): 2.641 -0.276 0.340 2.179 0.200 0.097 DATA CS_STAT_INFO N RMS: 3.772 ppm Count: 134 Average Difference: -0.981 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 159 Average Difference: 0.037 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 133 Average Difference: -0.221 +/- 1.365 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 145 Average Difference: -0.235 +/- 1.261 ppm DATA CS_STAT_INFO CB RMS: 1.524 ppm Count: 131 Average Difference: 0.406 +/- 1.475 ppm DATA CS_STAT_INFO HN RMS: 0.750 ppm Count: 134 Average Difference: -0.180 +/- 0.731 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 109.239 0.676 RESID 2 (G): C 174.091 174.091 172.584 1.507 RESID 2 (G): CA 45.028 45.028 45.543 -0.515 RESID 2 (G): H 8.434 8.434 8.615 -0.181 RESID 3 (H): N 117.650 117.650 114.941 2.709 RESID 3 (H): CA 55.369 55.369 55.393 -0.024 RESID 3 (H): CB 28.871 28.871 30.072 -1.201 RESID 3 (H): H 8.324 8.324 7.731 0.593 RESID 4 (H): N 119.132 119.132 120.108 -0.976 RESID 4 (H): HA 4.644 4.644 4.395 0.249 RESID 4 (H): CA 55.337 55.337 56.841 -1.504 RESID 4 (H): CB 29.115 29.115 29.520 -0.405 RESID 4 (H): H 8.502 8.502 8.155 0.347 RESID 6 (H): CB 29.308 29.308 32.922 -3.614 RESID 10 (H): C 174.264 174.264 175.132 -0.868 RESID 10 (H): CA 55.507 55.507 57.006 -1.499 RESID 10 (H): CB 29.374 29.374 30.382 -1.008 RESID 11 (S): N 118.350 118.350 114.716 3.634 RESID 11 (S): HA 4.407 4.407 4.650 -0.243 RESID 11 (S): C 174.835 174.835 173.503 1.332 RESID 11 (S): CA 58.711 58.711 57.940 0.771 RESID 11 (S): CB 63.792 63.792 64.909 -1.117 RESID 11 (S): H 8.453 8.453 8.450 0.003 RESID 12 (G): N 111.081 111.081 107.627 3.454 RESID 12 (G): C 173.879 173.879 173.019 0.860 RESID 12 (G): CA 45.406 45.406 45.649 -0.243 RESID 12 (G): H 8.459 8.459 8.301 0.158 RESID 13 (D): N 120.072 120.072 118.798 1.274 RESID 13 (D): HA 4.652 4.652 4.577 0.075 RESID 13 (D): C 175.977 175.977 175.205 0.772 RESID 13 (D): CA 54.177 54.177 54.457 -0.280 RESID 13 (D): CB 41.122 41.122 41.685 -0.563 RESID 13 (D): H 8.159 8.159 7.910 0.249 RESID 14 (S): N 116.998 116.998 114.417 2.581 RESID 14 (S): HA 4.747 4.747 4.777 -0.030 RESID 14 (S): CA 56.503 56.503 56.020 0.483 RESID 14 (S): CB 63.472 63.472 64.432 -0.960 RESID 14 (S): H 8.224 8.224 7.837 0.387 RESID 15 (P): HA 4.427 4.427 4.406 0.021 RESID 15 (P): C 176.373 176.373 175.802 0.571 RESID 15 (P): CA 63.239 63.239 63.026 0.213 RESID 15 (P): CB 32.142 32.142 32.228 -0.086 RESID 16 (A): N 124.265 124.265 121.156 3.109 RESID 16 (A): HA 4.343 4.343 4.165 0.178 RESID 16 (A): C 177.516 177.516 175.335 2.181 RESID 16 (A): CA 52.409 52.409 51.653 0.756 RESID 16 (A): CB 19.302 19.302 19.750 -0.448 RESID 16 (A): H 8.302 8.302 8.554 -0.252 RESID 17 (V): N 119.472 119.472 112.534 6.938 RESID 17 (V): HA 4.232 4.232 4.538 -0.306 RESID 17 (V): C 176.267 176.267 174.067 2.200 RESID 17 (V): CA 62.242 62.242 61.404 0.838 RESID 17 (V): CB 32.976 32.976 34.399 -1.423 RESID 17 (V): H 8.045 8.045 7.415 0.630 RESID 18 (T): N 117.998 117.998 115.640 2.358 RESID 18 (T): HA 4.454 4.454 4.623 -0.169 RESID 18 (T): C 174.187 174.187 172.837 1.350 RESID 18 (T): CA 61.550 61.550 61.512 0.038 RESID 18 (T): CB 70.159 70.159 69.855 0.304 RESID 18 (T): H 8.266 8.266 8.355 -0.089 RESID 19 (L): N 125.153 125.153 124.083 1.070 RESID 19 (L): HA 4.261 4.261 4.540 -0.279 RESID 19 (L): C 175.616 175.616 175.651 -0.035 RESID 19 (L): CA 55.426 55.426 54.235 1.191 RESID 19 (L): CB 43.375 43.375 43.231 0.144 RESID 19 (L): H 8.060 8.060 8.554 -0.494 RESID 20 (S): N 114.457 114.457 119.158 -4.701 RESID 20 (S): HA 4.928 4.928 4.893 0.035 RESID 20 (S): C 174.117 174.117 173.162 0.955 RESID 20 (S): CA 56.526 56.526 57.522 -0.996 RESID 20 (S): CB 65.679 65.679 66.234 -0.555 RESID 20 (S): H 7.266 7.266 8.104 -0.838 RESID 21 (A): N 125.397 125.397 124.540 0.857 RESID 21 (A): HA 4.684 4.684 5.010 -0.326 RESID 21 (A): C 177.941 177.941 177.865 0.076 RESID 21 (A): CA 53.763 53.763 52.492 1.271 RESID 21 (A): CB 19.209 19.209 18.635 0.574 RESID 21 (A): H 8.984 8.984 8.818 0.166 RESID 22 (G): N 109.452 109.452 111.833 -2.381 RESID 22 (G): C 170.335 170.335 171.663 -1.328 RESID 22 (G): CA 45.362 45.362 45.162 0.200 RESID 22 (G): H 8.405 8.405 8.888 -0.483 RESID 23 (N): N 119.618 119.618 118.207 1.411 RESID 23 (N): HA 5.847 5.847 5.621 0.226 RESID 23 (N): C 175.150 175.150 174.624 0.526 RESID 23 (N): CA 51.790 51.790 53.442 -1.652 RESID 23 (N): CB 38.741 38.741 39.606 -0.865 RESID 23 (N): H 8.086 8.086 8.421 -0.335 RESID 24 (Y): N 120.830 120.830 119.737 1.093 RESID 24 (Y): HA 5.226 5.226 5.362 -0.136 RESID 24 (Y): C 175.585 175.585 174.417 1.168 RESID 24 (Y): CA 58.125 58.125 57.086 1.039 RESID 24 (Y): CB 43.818 43.818 43.766 0.052 RESID 24 (Y): H 9.915 9.915 9.111 0.804 RESID 25 (I): N 116.462 116.462 114.105 2.357 RESID 25 (I): HA 5.042 5.042 5.005 0.037 RESID 25 (I): C 175.136 175.136 174.357 0.779 RESID 25 (I): CA 60.603 60.603 59.691 0.912 RESID 25 (I): CB 41.194 41.194 41.606 -0.412 RESID 25 (I): H 9.211 9.211 9.183 0.028 RESID 26 (I): N 124.301 124.301 122.754 1.547 RESID 26 (I): HA 4.964 4.964 5.106 -0.142 RESID 26 (I): C 174.761 174.761 174.788 -0.027 RESID 26 (I): CA 60.592 60.592 60.290 0.302 RESID 26 (I): CB 41.053 41.053 40.431 0.622 RESID 26 (I): H 9.545 9.545 9.087 0.458 RESID 27 (Y): N 121.435 121.435 124.556 -3.121 RESID 27 (Y): HA 6.177 6.177 5.377 0.800 RESID 27 (Y): C 173.904 173.904 173.454 0.450 RESID 27 (Y): CA 54.623 54.623 55.141 -0.518 RESID 27 (Y): CB 41.781 41.781 40.878 0.903 RESID 27 (Y): H 9.380 9.380 9.125 0.255 RESID 28 (N): N 122.035 122.035 118.942 3.093 RESID 28 (N): HA 3.764 3.764 4.353 -0.589 RESID 28 (N): C 174.302 174.302 176.593 -2.291 RESID 28 (N): CA 55.126 55.126 52.355 2.771 RESID 28 (N): CB 41.406 41.406 38.808 2.598 RESID 28 (N): H 8.473 8.473 8.521 -0.048 RESID 29 (R): N 121.102 121.102 120.563 0.539 RESID 29 (R): HA 3.844 3.844 4.240 -0.396 RESID 29 (R): C 173.572 173.572 176.783 -3.211 RESID 29 (R): CA 59.310 59.310 57.244 2.066 RESID 29 (R): CB 30.412 30.412 29.760 0.652 RESID 29 (R): H 7.757 7.757 8.213 -0.456 RESID 30 (V): N 118.325 118.325 117.221 1.104 RESID 30 (V): HA 3.929 3.929 4.002 -0.073 RESID 30 (V): C 176.163 176.163 175.869 0.294 RESID 30 (V): CA 62.580 62.580 62.831 -0.251 RESID 30 (V): CB 30.309 30.309 32.552 -2.243 RESID 30 (V): H 8.960 8.960 7.685 1.275 RESID 31 (L): N 125.358 125.358 116.895 8.463 RESID 31 (L): HA 4.467 4.467 4.003 0.464 RESID 31 (L): C 179.102 179.102 176.237 2.865 RESID 31 (L): CA 54.037 54.037 56.478 -2.441 RESID 31 (L): CB 45.624 45.624 41.441 4.184 RESID 31 (L): H 8.840 8.840 8.028 0.812 RESID 32 (S): N 116.871 116.871 113.013 3.858 RESID 32 (S): HA 5.351 5.351 5.300 0.051 RESID 32 (S): CA 57.278 57.278 54.449 2.829 RESID 32 (S): CB 62.111 62.111 64.957 -2.846 RESID 32 (S): H 9.279 9.279 8.062 1.217 RESID 33 (P): HA 3.854 3.854 4.515 -0.661 RESID 33 (P): C 175.113 175.113 177.535 -2.422 RESID 33 (P): CA 65.280 65.280 64.006 1.274 RESID 33 (P): CB 28.497 28.497 31.657 -3.160 RESID 34 (R): N 110.154 110.154 118.542 -8.388 RESID 34 (R): HA 4.466 4.466 4.163 0.303 RESID 34 (R): C 176.792 176.792 177.528 -0.736 RESID 34 (R): CA 54.474 54.474 56.894 -2.420 RESID 34 (R): CB 30.594 30.594 30.454 0.140 RESID 34 (R): H 7.229 7.229 7.693 -0.464 RESID 35 (G): N 110.075 110.075 105.306 4.769 RESID 35 (G): C 173.280 173.280 174.012 -0.732 RESID 35 (G): CA 46.991 46.991 44.613 2.378 RESID 35 (G): H 8.564 8.564 7.935 0.629 RESID 36 (E): N 116.756 116.756 118.825 -2.069 RESID 36 (E): HA 4.340 4.340 4.630 -0.290 RESID 36 (E): C 176.837 176.837 175.422 1.415 RESID 36 (E): CA 54.943 54.943 54.271 0.672 RESID 36 (E): CB 30.163 30.163 33.400 -3.237 RESID 36 (E): H 7.744 7.744 7.645 0.099 RESID 37 (K): N 123.737 123.737 120.137 3.600 RESID 37 (K): HA 4.401 4.401 4.229 0.172 RESID 37 (K): C 176.061 176.061 175.315 0.746 RESID 37 (K): CA 56.873 56.873 57.212 -0.339 RESID 37 (K): CB 33.647 33.647 33.249 0.398 RESID 37 (K): H 8.646 8.646 8.570 0.076 RESID 38 (L): N 126.529 126.529 122.486 4.043 RESID 38 (L): HA 4.226 4.226 4.825 -0.599 RESID 38 (L): C 174.352 174.352 174.349 0.003 RESID 38 (L): CA 53.322 53.322 54.360 -1.038 RESID 38 (L): CB 41.666 41.666 44.923 -3.257 RESID 38 (L): H 10.448 10.448 8.687 1.761 RESID 39 (A): N 126.895 126.895 128.281 -1.386 RESID 39 (A): HA 5.227 5.227 5.210 0.017 RESID 39 (A): C 178.749 178.749 175.059 3.690 RESID 39 (A): CA 50.226 50.226 49.681 0.545 RESID 39 (A): CB 21.509 21.509 22.994 -1.484 RESID 39 (A): H 8.758 8.758 9.246 -0.488 RESID 40 (L): N 126.597 126.597 122.632 3.965 RESID 40 (L): HA 4.337 4.337 4.519 -0.182 RESID 40 (L): C 178.329 178.329 176.310 2.019 RESID 40 (L): CA 56.886 56.886 55.654 1.232 RESID 40 (L): CB 43.309 43.309 42.763 0.546 RESID 40 (L): H 9.642 9.642 8.707 0.935 RESID 41 (T): N 126.452 126.452 125.390 1.062 RESID 41 (T): HA 4.914 4.914 5.193 -0.279 RESID 41 (T): C 172.464 172.464 173.254 -0.790 RESID 41 (T): CA 63.267 63.267 61.336 1.931 RESID 41 (T): CB 71.866 71.866 71.107 0.759 RESID 41 (T): H 9.790 9.790 9.136 0.654 RESID 42 (Y): N 130.518 130.518 129.221 1.297 RESID 42 (Y): HA 5.083 5.083 4.492 0.591 RESID 42 (Y): CA 53.910 53.910 57.944 -4.034 RESID 42 (Y): CB 39.107 39.107 39.253 -0.146 RESID 42 (Y): H 9.413 9.413 8.902 0.511 RESID 43 (P): HA 4.461 4.461 4.331 0.130 RESID 43 (P): CA 63.438 63.438 62.952 0.486 RESID 43 (P): CB 32.675 32.675 32.850 -0.175 RESID 44 (G): C 171.689 171.689 173.497 -1.808 RESID 44 (G): CA 45.669 45.669 45.083 0.586 RESID 45 (R): N 113.951 113.951 116.804 -2.853 RESID 45 (R): HA 4.557 4.557 4.596 -0.039 RESID 45 (R): C 175.167 175.167 174.229 0.938 RESID 45 (R): CA 54.144 54.144 54.519 -0.375 RESID 45 (R): CB 33.350 33.350 31.072 2.278 RESID 45 (R): H 6.426 6.426 7.320 -0.894 RESID 46 (Q): N 119.093 119.093 118.480 0.613 RESID 46 (Q): HA 4.423 4.423 4.378 0.045 RESID 46 (Q): C 177.310 177.310 177.168 0.142 RESID 46 (Q): CA 56.636 56.636 55.377 1.259 RESID 46 (Q): CB 30.478 30.478 29.436 1.042 RESID 46 (Q): H 8.684 8.684 8.371 0.313 RESID 47 (R): N 113.762 113.762 119.360 -5.598 RESID 47 (R): HA 3.511 3.511 4.016 -0.505 RESID 47 (R): C 174.095 174.095 174.775 -0.680 RESID 47 (R): CA 58.815 58.815 57.313 1.502 RESID 47 (R): CB 27.785 27.785 28.809 -1.024 RESID 47 (R): H 9.748 9.748 8.583 1.165 RESID 48 (T): N 114.684 114.684 114.757 -0.073 RESID 48 (T): HA 4.906 4.906 4.739 0.167 RESID 48 (T): CA 60.152 60.152 59.726 0.426 RESID 48 (T): CB 72.019 72.019 71.218 0.801 RESID 48 (T): H 8.141 8.141 7.669 0.472 RESID 49 (P): HA 4.342 4.342 4.687 -0.345 RESID 49 (P): C 175.445 175.445 176.664 -1.219 RESID 49 (P): CA 64.097 64.097 62.321 1.776 RESID 49 (P): CB 32.827 32.827 32.116 0.711 RESID 50 (V): N 123.235 123.235 122.278 0.957 RESID 50 (V): HA 3.916 3.916 3.946 -0.030 RESID 50 (V): C 174.498 174.498 176.255 -1.757 RESID 50 (V): CA 64.022 64.022 63.691 0.331 RESID 50 (V): CB 32.277 32.277 31.786 0.491 RESID 50 (V): H 8.185 8.185 8.142 0.043 RESID 51 (T): N 113.767 113.767 121.275 -7.508 RESID 51 (T): HA 5.340 5.340 4.660 0.680 RESID 51 (T): C 174.791 174.791 173.258 1.533 RESID 51 (T): CA 59.203 59.203 61.370 -2.167 RESID 51 (T): CB 72.699 72.699 71.242 1.457 RESID 51 (T): H 7.049 7.049 8.444 -1.395 RESID 52 (V): N 107.297 107.297 120.822 -13.525 RESID 52 (V): HA 5.502 5.502 4.982 0.520 RESID 52 (V): C 175.630 175.630 174.361 1.269 RESID 52 (V): CA 58.533 58.533 61.501 -2.967 RESID 52 (V): CB 34.843 34.843 35.182 -0.339 RESID 52 (V): H 8.051 8.051 8.752 -0.701 RESID 53 (S): N 114.419 114.419 121.091 -6.672 RESID 53 (S): CB 64.703 64.703 65.984 -1.281 RESID 53 (S): H 8.648 8.648 9.014 -0.366 RESID 54 (P): HA 4.757 4.757 4.634 0.123 RESID 54 (P): C 177.708 177.708 176.267 1.441 RESID 54 (P): CA 63.398 63.398 62.923 0.475 RESID 54 (P): CB 31.916 31.916 32.218 -0.302 RESID 55 (L): N 128.615 128.615 123.444 5.171 RESID 55 (L): HA 4.486 4.486 4.222 0.264 RESID 55 (L): C 178.618 178.618 176.540 2.078 RESID 55 (L): CA 56.290 56.290 55.755 0.535 RESID 55 (L): CB 43.540 43.540 42.018 1.522 RESID 55 (L): H 8.680 8.680 8.218 0.462 RESID 56 (D): N 126.056 126.056 125.532 0.524 RESID 56 (D): HA 4.725 4.725 4.745 -0.020 RESID 56 (D): C 177.449 177.449 176.809 0.640 RESID 56 (D): CA 53.278 53.278 53.838 -0.560 RESID 56 (D): CB 41.006 41.006 43.856 -2.850 RESID 56 (D): H 9.686 9.686 9.568 0.118 RESID 57 (G): N 109.161 109.161 110.150 -0.989 RESID 57 (G): C 174.411 174.411 174.894 -0.483 RESID 57 (G): CA 46.036 46.036 45.723 0.313 RESID 57 (G): H 8.138 8.138 8.567 -0.429 RESID 58 (S): N 116.057 116.057 114.988 1.069 RESID 58 (S): HA 4.311 4.311 4.500 -0.189 RESID 58 (S): C 177.216 177.216 175.931 1.285 RESID 58 (S): CA 58.466 58.466 57.496 0.970 RESID 58 (S): CB 64.620 64.620 64.897 -0.277 RESID 58 (S): H 8.162 8.162 7.593 0.569 RESID 59 (S): N 119.805 119.805 113.927 5.878 RESID 59 (S): HA 4.041 4.041 4.135 -0.094 RESID 59 (S): C 176.656 176.656 175.408 1.248 RESID 59 (S): CA 61.602 61.602 60.299 1.303 RESID 59 (S): CB 62.661 62.661 62.643 0.018 RESID 59 (S): H 9.019 9.019 8.775 0.244 RESID 60 (E): N 118.614 118.614 119.461 -0.847 RESID 60 (E): HA 4.241 4.241 4.250 -0.009 RESID 60 (E): C 177.218 177.218 176.729 0.489 RESID 60 (E): CA 59.511 59.511 56.708 2.803 RESID 60 (E): CB 27.719 27.719 29.953 -2.234 RESID 60 (E): H 8.519 8.519 7.633 0.886 RESID 61 (Q): N 118.739 118.739 117.790 0.949 RESID 61 (Q): HA 5.161 5.161 5.005 0.156 RESID 61 (Q): C 173.161 173.161 175.734 -2.573 RESID 61 (Q): CA 54.258 54.258 55.379 -1.121 RESID 61 (Q): CB 27.939 27.939 31.692 -3.752 RESID 61 (Q): H 7.666 7.666 7.917 -0.251 RESID 62 (A): N 122.479 122.479 123.085 -0.606 RESID 62 (A): HA 5.068 5.068 4.470 0.598 RESID 62 (A): C 176.567 176.567 175.620 0.947 RESID 62 (A): CA 51.141 51.141 52.041 -0.900 RESID 62 (A): CB 20.693 20.693 20.441 0.252 RESID 62 (A): H 7.228 7.228 7.808 -0.580 RESID 63 (W): N 124.886 124.886 120.261 4.625 RESID 63 (W): HA 4.960 4.960 5.392 -0.432 RESID 63 (W): C 174.271 174.271 175.457 -1.186 RESID 63 (W): CA 55.876 55.876 56.057 -0.181 RESID 63 (W): CB 32.019 32.019 33.652 -1.633 RESID 63 (W): H 9.568 9.568 9.169 0.399 RESID 64 (I): N 122.573 122.573 115.005 7.568 RESID 64 (I): HA 4.716 4.716 5.340 -0.624 RESID 64 (I): C 177.143 177.143 174.415 2.728 RESID 64 (I): CA 61.031 61.031 59.707 1.324 RESID 64 (I): CB 40.329 40.329 41.574 -1.245 RESID 64 (I): H 10.260 10.260 9.300 0.960 RESID 65 (L): N 132.354 132.354 123.808 8.546 RESID 65 (L): HA 5.500 5.500 5.319 0.181 RESID 65 (L): C 177.014 177.014 175.800 1.214 RESID 65 (L): CA 54.239 54.239 53.676 0.563 RESID 65 (L): CB 42.436 42.436 44.611 -2.175 RESID 65 (L): H 9.424 9.424 9.181 0.243 RESID 66 (R): N 120.491 120.491 122.282 -1.791 RESID 66 (R): HA 4.870 4.870 5.026 -0.156 RESID 66 (R): C 175.205 175.205 175.232 -0.027 RESID 66 (R): CA 54.930 54.930 54.628 0.302 RESID 66 (R): CB 32.930 32.930 34.386 -1.456 RESID 66 (R): H 8.395 8.395 8.925 -0.530 RESID 67 (S): N 119.783 119.783 117.633 2.150 RESID 67 (S): HA 3.068 3.068 3.855 -0.787 RESID 67 (S): C 174.554 174.554 173.772 0.782 RESID 67 (S): CA 58.564 58.564 59.461 -0.897 RESID 67 (S): CB 62.516 62.516 63.620 -1.104 RESID 67 (S): H 8.571 8.571 8.938 -0.367 RESID 68 (Y): N 130.761 130.761 126.758 4.003 RESID 68 (Y): HA 4.442 4.442 4.588 -0.146 RESID 68 (Y): C 174.497 174.497 174.277 0.220 RESID 68 (Y): CA 59.703 59.703 58.796 0.907 RESID 68 (Y): CB 39.136 39.136 41.612 -2.476 RESID 68 (Y): H 8.524 8.524 8.026 0.498 RESID 69 (D): N 116.748 116.748 119.169 -2.421 RESID 69 (D): HA 4.585 4.585 4.752 -0.167 RESID 69 (D): C 176.343 176.343 175.886 0.457 RESID 69 (D): CA 52.870 52.870 53.407 -0.537 RESID 69 (D): CB 41.874 41.874 43.016 -1.142 RESID 69 (D): H 6.988 6.988 7.784 -0.796 RESID 70 (S): N 123.125 123.125 121.225 1.900 RESID 70 (S): HA 4.256 4.256 4.316 -0.060 RESID 70 (S): C 177.052 177.052 175.528 1.524 RESID 70 (S): CA 60.839 60.839 59.949 0.890 RESID 70 (S): CB 62.553 62.553 63.144 -0.591 RESID 70 (S): H 8.754 8.754 8.618 0.136 RESID 71 (N): N 119.889 119.889 120.340 -0.451 RESID 71 (N): HA 4.536 4.536 4.616 -0.080 RESID 71 (N): C 176.267 176.267 176.309 -0.042 RESID 71 (N): CA 55.799 55.799 55.511 0.288 RESID 71 (N): CB 38.577 38.577 38.759 -0.182 RESID 71 (N): H 8.314 8.314 8.363 -0.049 RESID 72 (S): N 112.068 112.068 112.110 -0.042 RESID 72 (S): HA 4.540 4.540 4.613 -0.073 RESID 72 (S): C 173.732 173.732 173.074 0.658 RESID 72 (S): CA 57.751 57.751 57.876 -0.125 RESID 72 (S): CB 63.985 63.985 64.147 -0.162 RESID 72 (S): H 7.520 7.520 8.000 -0.480 RESID 73 (N): N 117.412 117.412 119.615 -2.203 RESID 73 (N): HA 4.476 4.476 4.325 0.151 RESID 73 (N): C 173.430 173.430 174.020 -0.590 RESID 73 (N): CA 54.537 54.537 54.239 0.298 RESID 73 (N): CB 37.089 37.089 37.150 -0.061 RESID 73 (N): H 7.881 7.881 7.589 0.292 RESID 74 (T): N 103.610 103.610 108.477 -4.867 RESID 74 (T): HA 5.507 5.507 5.401 0.106 RESID 74 (T): C 177.237 177.237 173.799 3.438 RESID 74 (T): CA 59.633 59.633 60.757 -1.124 RESID 74 (T): CB 72.103 72.103 70.737 1.365 RESID 74 (T): H 7.727 7.727 7.864 -0.137 RESID 75 (W): N 124.666 124.666 123.163 1.503 RESID 75 (W): HA 5.170 5.170 5.356 -0.186 RESID 75 (W): C 176.062 176.062 175.615 0.447 RESID 75 (W): CA 57.663 57.663 56.444 1.220 RESID 75 (W): CB 33.213 33.213 33.756 -0.543 RESID 75 (W): H 9.409 9.409 9.359 0.050 RESID 76 (T): N 110.767 110.767 111.381 -0.614 RESID 76 (T): HA 5.092 5.092 4.956 0.136 RESID 76 (T): C 174.551 174.551 173.617 0.934 RESID 76 (T): CA 60.584 60.584 60.673 -0.089 RESID 76 (T): CB 71.472 71.472 71.381 0.091 RESID 76 (T): H 9.430 9.430 9.430 0.000 RESID 77 (I): N 121.419 121.419 123.805 -2.386 RESID 77 (I): HA 5.065 5.065 5.274 -0.209 RESID 77 (I): C 176.155 176.155 174.716 1.439 RESID 77 (I): CA 61.926 61.926 60.728 1.198 RESID 77 (I): CB 40.811 40.811 41.157 -0.346 RESID 77 (I): H 9.196 9.196 9.013 0.183 RESID 78 (S): N 121.963 121.963 121.148 0.815 RESID 78 (S): HA 5.584 5.584 5.258 0.326 RESID 78 (S): CA 55.733 55.733 55.714 0.019 RESID 78 (S): CB 65.891 65.891 65.904 -0.013 RESID 78 (S): H 9.133 9.133 8.557 0.576 RESID 79 (P): HA 3.814 3.814 4.079 -0.265 RESID 79 (P): C 178.105 178.105 177.844 0.261 RESID 79 (P): CA 62.746 62.746 62.001 0.745 RESID 79 (P): CB 30.216 30.216 31.605 -1.389 RESID 80 (V): N 121.939 121.939 119.210 2.729 RESID 80 (V): HA 3.559 3.559 3.738 -0.179 RESID 80 (V): C 177.678 177.678 176.806 0.872 RESID 80 (V): CA 66.091 66.091 64.865 1.226 RESID 80 (V): CB 31.550 31.550 31.099 0.451 RESID 80 (V): H 7.345 7.345 7.954 -0.609 RESID 81 (G): N 104.563 104.563 107.554 -2.991 RESID 81 (G): C 174.942 174.942 174.678 0.264 RESID 81 (G): CA 45.103 45.103 45.457 -0.354 RESID 81 (G): H 8.945 8.945 8.010 0.935 RESID 82 (S): N 111.874 111.874 115.565 -3.691 RESID 82 (S): HA 4.619 4.619 5.030 -0.411 RESID 82 (S): CA 55.607 55.607 55.175 0.432 RESID 82 (S): CB 62.293 62.293 64.042 -1.749 RESID 82 (S): H 6.959 6.959 7.359 -0.400 RESID 83 (P): HA 4.329 4.329 4.536 -0.207 RESID 83 (P): C 176.569 176.569 177.001 -0.432 RESID 83 (P): CA 65.265 65.265 63.998 1.266 RESID 83 (P): CB 32.753 32.753 31.624 1.129 RESID 84 (N): N 116.421 116.421 115.803 0.618 RESID 84 (N): HA 4.982 4.982 4.524 0.458 RESID 84 (N): C 175.953 175.953 175.344 0.609 RESID 84 (N): CA 52.887 52.887 54.551 -1.664 RESID 84 (N): CB 38.821 38.821 38.243 0.578 RESID 84 (N): H 8.489 8.489 8.528 -0.039 RESID 85 (S): N 114.678 114.678 113.360 1.318 RESID 85 (S): HA 4.613 4.613 4.971 -0.358 RESID 85 (S): C 172.917 172.917 171.922 0.995 RESID 85 (S): CA 59.267 59.267 57.822 1.445 RESID 85 (S): CB 64.480 64.480 66.849 -2.369 RESID 85 (S): H 7.982 7.982 7.611 0.371 RESID 86 (Q): N 118.988 118.988 117.898 1.090 RESID 86 (Q): HA 5.451 5.451 5.203 0.248 RESID 86 (Q): C 179.177 179.177 174.448 4.729 RESID 86 (Q): CA 54.365 54.365 54.197 0.168 RESID 86 (Q): CB 34.650 34.650 32.905 1.745 RESID 86 (Q): H 9.414 9.414 9.239 0.175 RESID 87 (I): N 119.732 119.732 120.982 -1.250 RESID 87 (I): HA 4.634 4.634 4.594 0.040 RESID 87 (I): C 176.507 176.507 176.966 -0.459 RESID 87 (I): CA 63.494 63.494 62.276 1.218 RESID 87 (I): CB 38.268 38.268 37.944 0.324 RESID 87 (I): H 8.863 8.863 8.873 -0.010 RESID 88 (G): N 118.300 118.300 114.132 4.168 RESID 88 (G): C 170.546 170.546 172.618 -2.072 RESID 88 (G): CA 43.391 43.391 44.148 -0.757 RESID 88 (G): H 9.739 9.739 9.069 0.670 RESID 89 (W): N 126.107 126.107 121.239 4.868 RESID 89 (W): HA 4.512 4.512 4.945 -0.433 RESID 89 (W): C 176.074 176.074 177.013 -0.939 RESID 89 (W): CA 56.162 56.162 57.858 -1.696 RESID 89 (W): CB 30.349 30.349 30.687 -0.338 RESID 89 (W): H 9.872 9.872 8.346 1.526 RESID 90 (G): N 115.792 115.792 106.818 8.974 RESID 90 (G): C 174.246 174.246 173.299 0.947 RESID 90 (G): CA 45.360 45.360 44.794 0.566 RESID 90 (G): H 8.953 8.953 8.572 0.381 RESID 91 (A): N 123.941 123.941 121.064 2.877 RESID 91 (A): HA 4.231 4.231 3.772 0.459 RESID 91 (A): C 178.553 178.553 177.238 1.315 RESID 91 (A): CA 53.493 53.493 53.391 0.102 RESID 91 (A): CB 18.327 18.327 17.078 1.249 RESID 91 (A): H 8.361 8.361 8.079 0.282 RESID 92 (G): N 109.115 109.115 105.843 3.272 RESID 92 (G): C 174.443 174.443 174.080 0.363 RESID 92 (G): CA 45.222 45.222 44.209 1.013 RESID 92 (G): H 8.814 8.814 8.390 0.424 RESID 93 (N): N 114.247 114.247 116.166 -1.919 RESID 93 (N): HA 4.417 4.417 4.899 -0.482 RESID 93 (N): C 172.621 172.621 173.422 -0.801 RESID 93 (N): CA 55.183 55.183 53.929 1.254 RESID 93 (N): CB 36.270 36.270 37.728 -1.458 RESID 93 (N): H 8.623 8.623 8.665 -0.042 RESID 94 (V): N 112.572 112.572 111.728 0.844 RESID 94 (V): HA 5.100 5.100 4.576 0.524 RESID 94 (V): CA 56.702 56.702 57.941 -1.239 RESID 94 (V): CB 34.101 34.101 34.549 -0.448 RESID 94 (V): H 6.953 6.953 7.625 -0.672 RESID 95 (P): HA 4.885 4.885 4.929 -0.044 RESID 95 (P): C 176.117 176.117 175.710 0.407 RESID 95 (P): CA 61.249 61.249 61.860 -0.611 RESID 95 (P): CB 30.763 30.763 31.856 -1.093 RESID 96 (V): N 113.170 113.170 123.022 -9.852 RESID 96 (V): HA 4.724 4.724 4.450 0.274 RESID 96 (V): C 173.693 173.693 175.271 -1.578 RESID 96 (V): CA 58.947 58.947 61.350 -2.403 RESID 96 (V): CB 37.392 37.392 36.168 1.224 RESID 96 (V): H 8.228 8.228 9.076 -0.848 RESID 97 (V): N 122.149 122.149 126.863 -4.714 RESID 97 (V): HA 4.662 4.662 4.443 0.219 RESID 97 (V): C 174.817 174.817 175.086 -0.269 RESID 97 (V): CA 63.524 63.524 63.653 -0.129 RESID 97 (V): CB 31.364 31.364 31.518 -0.154 RESID 97 (V): H 8.900 8.900 8.040 0.860 RESID 98 (L): N 129.879 129.879 127.590 2.289 RESID 98 (L): HA 5.052 5.052 5.012 0.040 RESID 98 (L): CA 52.739 52.739 51.795 0.944 RESID 98 (L): CB 46.171 46.171 45.612 0.559 RESID 98 (L): H 9.327 9.327 9.212 0.115 RESID 99 (P): HA 4.774 4.774 4.592 0.182 RESID 99 (P): CA 61.511 61.511 62.069 -0.558 RESID 99 (P): CB 30.469 30.469 31.236 -0.767 RESID 100 (P): HA 3.943 3.943 4.502 -0.558 RESID 100 (P): C 177.238 177.238 175.932 1.306 RESID 100 (P): CA 63.927 63.927 63.434 0.493 RESID 100 (P): CB 32.376 32.376 31.377 0.999 RESID 101 (N): N 118.409 118.409 123.751 -5.342 RESID 101 (N): HA 4.476 4.476 4.591 -0.115 RESID 101 (N): C 170.708 170.708 173.424 -2.716 RESID 101 (N): CA 53.024 53.024 52.104 0.920 RESID 101 (N): CB 37.551 37.551 38.692 -1.141 RESID 101 (N): H 6.971 6.971 7.882 -0.911 RESID 102 (N): N 112.776 112.776 114.974 -2.198 RESID 102 (N): HA 3.787 3.787 4.067 -0.280 RESID 102 (N): C 173.806 173.806 174.111 -0.305 RESID 102 (N): CA 54.087 54.087 53.966 0.121 RESID 102 (N): CB 37.185 37.185 36.897 0.288 RESID 102 (N): H 7.970 7.970 8.311 -0.341 RESID 103 (Y): N 119.975 119.975 116.981 2.994 RESID 103 (Y): HA 4.543 4.543 4.256 0.287 RESID 103 (Y): C 175.661 175.661 175.393 0.268 RESID 103 (Y): CA 57.839 57.839 58.560 -0.722 RESID 103 (Y): CB 38.096 38.096 37.463 0.633 RESID 103 (Y): H 7.765 7.765 7.545 0.220 RESID 104 (V): N 115.353 115.353 117.000 -1.647 RESID 104 (V): HA 5.177 5.177 4.881 0.296 RESID 104 (V): C 172.244 172.244 173.972 -1.728 RESID 104 (V): CA 57.607 57.607 59.498 -1.891 RESID 104 (V): CB 35.973 35.973 35.190 0.783 RESID 104 (V): H 7.325 7.325 7.750 -0.425 RESID 105 (W): N 118.723 118.723 120.202 -1.479 RESID 105 (W): HA 4.827 4.827 4.923 -0.096 RESID 105 (W): C 175.772 175.772 175.355 0.417 RESID 105 (W): CA 54.765 54.765 56.142 -1.377 RESID 105 (W): CB 32.498 32.498 33.413 -0.915 RESID 105 (W): H 8.835 8.835 8.972 -0.137 RESID 106 (T): N 121.468 121.468 119.033 2.435 RESID 106 (T): HA 4.883 4.883 5.254 -0.371 RESID 106 (T): C 174.459 174.459 173.654 0.805 RESID 106 (T): CA 62.125 62.125 62.367 -0.242 RESID 106 (T): CB 69.467 69.467 70.037 -0.570 RESID 106 (T): H 9.571 9.571 9.207 0.364 RESID 107 (L): N 127.098 127.098 128.305 -1.207 RESID 107 (L): HA 4.822 4.822 5.283 -0.461 RESID 107 (L): C 175.229 175.229 176.425 -1.196 RESID 107 (L): CA 53.582 53.582 53.025 0.557 RESID 107 (L): CB 41.399 41.399 43.287 -1.888 RESID 107 (L): H 7.619 7.619 8.193 -0.574 RESID 108 (T): N 119.647 119.647 119.863 -0.216 RESID 108 (T): HA 4.386 4.386 4.635 -0.249 RESID 108 (T): C 173.286 173.286 172.702 0.584 RESID 108 (T): CA 62.217 62.217 61.328 0.888 RESID 108 (T): CB 70.076 70.076 71.319 -1.243 RESID 108 (T): H 8.068 8.068 8.632 -0.564 RESID 109 (L): N 130.409 130.409 128.444 1.965 RESID 109 (L): HA 3.510 3.510 3.994 -0.484 RESID 109 (L): C 175.179 175.179 176.099 -0.920 RESID 109 (L): CA 55.277 55.277 53.723 1.554 RESID 109 (L): CB 40.598 40.598 43.724 -3.126 RESID 109 (L): H 8.900 8.900 8.542 0.358 RESID 110 (T): N 120.205 120.205 115.899 4.306 RESID 110 (T): HA 4.894 4.894 4.701 0.193 RESID 110 (T): C 176.376 176.376 175.306 1.070 RESID 110 (T): CA 60.103 60.103 60.534 -0.431 RESID 110 (T): CB 72.953 72.953 70.809 2.144 RESID 110 (T): H 7.665 7.665 8.342 -0.677 RESID 111 (S): N 117.022 117.022 113.882 3.140 RESID 111 (S): HA 4.190 4.190 4.200 -0.010 RESID 111 (S): C 174.720 174.720 175.121 -0.401 RESID 111 (S): CA 60.745 60.745 59.692 1.053 RESID 111 (S): CB 62.659 62.659 62.778 -0.119 RESID 111 (S): H 9.133 9.133 8.521 0.612 RESID 112 (G): N 107.314 107.314 106.457 0.857 RESID 112 (G): C 172.942 172.942 172.668 0.274 RESID 112 (G): CA 44.142 44.142 45.138 -0.996 RESID 112 (G): H 8.239 8.239 7.392 0.847 RESID 113 (G): N 105.588 105.588 106.788 -1.200 RESID 113 (G): C 175.795 175.795 171.492 4.303 RESID 113 (G): CA 42.724 42.724 45.757 -3.033 RESID 113 (G): H 7.433 7.433 7.240 0.193 RESID 114 (Y): N 121.585 121.585 117.713 3.872 RESID 114 (Y): HA 4.842 4.842 5.539 -0.697 RESID 114 (Y): C 175.587 175.587 174.433 1.154 RESID 114 (Y): CA 61.238 61.238 56.406 4.832 RESID 114 (Y): CB 38.793 38.793 43.339 -4.546 RESID 114 (Y): H 9.691 9.691 8.766 0.925 RESID 115 (N): N 123.303 123.303 116.619 6.684 RESID 115 (N): HA 5.075 5.075 5.253 -0.178 RESID 115 (N): C 174.239 174.239 173.193 1.046 RESID 115 (N): CA 51.065 51.065 52.628 -1.563 RESID 115 (N): CB 40.542 40.542 43.193 -2.651 RESID 115 (N): H 9.363 9.363 8.952 0.411 RESID 116 (I): N 130.562 130.562 120.977 9.585 RESID 116 (I): HA 4.236 4.236 4.488 -0.252 RESID 116 (I): C 173.936 173.936 173.842 0.094 RESID 116 (I): CA 62.066 62.066 60.258 1.808 RESID 116 (I): CB 37.326 37.326 38.565 -1.238 RESID 116 (I): H 9.468 9.468 8.842 0.626 RESID 117 (Q): N 121.811 121.811 124.813 -3.002 RESID 117 (Q): HA 5.870 5.870 4.744 1.126 RESID 117 (Q): C 177.747 177.747 174.300 3.447 RESID 117 (Q): CA 53.156 53.156 53.597 -0.441 RESID 117 (Q): CB 37.420 37.420 33.818 3.602 RESID 117 (Q): H 8.836 8.836 8.731 0.105 RESID 118 (D): N 116.489 116.489 119.930 -3.441 RESID 118 (D): HA 4.827 4.827 4.612 0.215 RESID 118 (D): C 178.434 178.434 177.630 0.804 RESID 118 (D): CA 54.701 54.701 53.608 1.093 RESID 118 (D): CB 39.993 39.993 41.503 -1.510 RESID 118 (D): H 9.492 9.492 8.136 1.356 RESID 119 (G): N 113.761 113.761 106.080 7.681 RESID 119 (G): C 174.130 174.130 175.111 -0.981 RESID 119 (G): CA 46.711 46.711 46.948 -0.237 RESID 119 (G): H 10.193 10.193 8.806 1.387 RESID 120 (K): N 114.165 114.165 117.873 -3.708 RESID 120 (K): HA 4.346 4.346 4.533 -0.187 RESID 120 (K): C 175.032 175.032 175.649 -0.617 RESID 120 (K): CA 55.737 55.737 54.806 0.931 RESID 120 (K): CB 32.698 32.698 33.177 -0.479 RESID 120 (K): H 6.552 6.552 8.146 -1.594 RESID 121 (R): N 116.377 116.377 117.517 -1.140 RESID 121 (R): HA 3.562 3.562 4.056 -0.494 RESID 121 (R): C 175.048 175.048 176.797 -1.749 RESID 121 (R): CA 58.164 58.164 57.512 0.652 RESID 121 (R): CB 26.672 26.672 28.308 -1.637 RESID 121 (R): H 7.608 7.608 8.047 -0.439 RESID 122 (T): N 113.874 113.874 110.181 3.693 RESID 122 (T): HA 4.518 4.518 4.245 0.273 RESID 122 (T): C 175.283 175.283 174.276 1.007 RESID 122 (T): CA 62.744 62.744 63.676 -0.932 RESID 122 (T): CB 71.739 71.739 69.775 1.964 RESID 122 (T): H 11.293 11.293 8.199 3.094 RESID 123 (V): N 118.928 118.928 115.558 3.370 RESID 123 (V): HA 4.786 4.786 4.915 -0.129 RESID 123 (V): C 174.592 174.592 173.592 1.000 RESID 123 (V): CA 60.369 60.369 60.027 0.342 RESID 123 (V): CB 37.229 37.229 35.396 1.833 RESID 123 (V): H 8.265 8.265 8.513 -0.248 RESID 124 (S): N 112.714 112.714 114.197 -1.483 RESID 124 (S): HA 5.812 5.812 5.094 0.718 RESID 124 (S): C 175.334 175.334 173.586 1.748 RESID 124 (S): CA 57.979 57.979 56.943 1.036 RESID 124 (S): CB 67.321 67.321 65.558 1.764 RESID 124 (S): H 9.127 9.127 8.839 0.288 RESID 125 (W): N 125.209 125.209 125.963 -0.754 RESID 125 (W): HA 5.627 5.627 5.215 0.412 RESID 125 (W): C 178.008 178.008 177.318 0.690 RESID 125 (W): CA 55.392 55.392 56.270 -0.878 RESID 125 (W): CB 29.926 29.926 29.146 0.780 RESID 125 (W): H 8.887 8.887 8.519 0.368 RESID 126 (S): N 119.520 119.520 115.251 4.269 RESID 126 (S): HA 5.432 5.432 5.479 -0.047 RESID 126 (S): C 171.577 171.577 172.801 -1.224 RESID 126 (S): CA 58.607 58.607 57.197 1.411 RESID 126 (S): CB 66.261 66.261 66.623 -0.362 RESID 126 (S): H 9.869 9.869 9.387 0.482 RESID 127 (L): N 113.677 113.677 118.456 -4.779 RESID 127 (L): HA 5.130 5.130 4.705 0.425 RESID 127 (L): C 176.487 176.487 176.634 -0.147 RESID 127 (L): CA 52.512 52.512 53.001 -0.489 RESID 127 (L): CB 43.580 43.580 45.268 -1.688 RESID 127 (L): H 6.534 6.534 7.899 -1.365 RESID 128 (N): N 121.694 121.694 117.978 3.716 RESID 128 (N): HA 4.660 4.660 4.891 -0.231 RESID 128 (N): C 175.425 175.425 175.267 0.158 RESID 128 (N): CA 55.952 55.952 54.457 1.495 RESID 128 (N): CB 39.232 39.232 41.421 -2.189 RESID 128 (N): H 8.680 8.680 9.391 -0.711 RESID 129 (N): N 118.808 118.808 117.227 1.581 RESID 129 (N): HA 4.986 4.986 4.890 0.096 RESID 129 (N): C 175.767 175.767 174.748 1.019 RESID 129 (N): CA 54.061 54.061 53.448 0.613 RESID 129 (N): CB 41.171 41.171 40.857 0.314 RESID 129 (N): H 10.684 10.684 8.880 1.804 RESID 130 (A): N 127.747 127.747 123.346 4.401 RESID 130 (A): HA 3.556 3.556 4.000 -0.444 RESID 130 (A): C 172.520 172.520 175.785 -3.265 RESID 130 (A): CA 52.587 52.587 53.342 -0.755 RESID 130 (A): CB 16.178 16.178 17.660 -1.482 RESID 130 (A): H 10.346 10.346 8.396 1.950 RESID 131 (T): N 105.530 105.530 107.585 -2.055 RESID 131 (T): HA 4.446 4.446 4.623 -0.177 RESID 131 (T): C 173.606 173.606 173.904 -0.298 RESID 131 (T): CA 58.311 58.311 59.898 -1.587 RESID 131 (T): CB 71.614 71.614 71.132 0.481 RESID 131 (T): H 7.048 7.048 7.573 -0.525 RESID 132 (A): N 121.772 121.772 122.407 -0.635 RESID 132 (A): HA 3.730 3.730 3.981 -0.251 RESID 132 (A): C 178.759 178.759 178.206 0.553 RESID 132 (A): CA 54.238 54.238 53.404 0.834 RESID 132 (A): CB 18.371 18.371 18.666 -0.294 RESID 132 (A): H 8.932 8.932 8.614 0.318 RESID 133 (G): N 113.923 113.923 110.947 2.976 RESID 133 (G): C 173.425 173.425 174.755 -1.330 RESID 133 (G): CA 45.223 45.223 44.873 0.350 RESID 133 (G): H 8.961 8.961 8.323 0.638 RESID 134 (E): N 123.206 123.206 120.576 2.630 RESID 134 (E): HA 3.954 3.954 4.252 -0.298 RESID 134 (E): C 176.144 176.144 175.240 0.904 RESID 134 (E): CA 57.261 57.261 56.699 0.562 RESID 134 (E): CB 31.079 31.079 30.623 0.456 RESID 134 (E): H 7.582 7.582 7.914 -0.332 RESID 135 (E): N 121.970 121.970 119.254 2.716 RESID 135 (E): HA 4.319 4.319 4.559 -0.240 RESID 135 (E): C 175.674 175.674 175.709 -0.035 RESID 135 (E): CA 55.936 55.936 55.051 0.885 RESID 135 (E): CB 28.741 28.741 32.107 -3.366 RESID 135 (E): H 8.257 8.257 8.510 -0.253 RESID 136 (V): N 123.620 123.620 125.684 -2.064 RESID 136 (V): HA 3.692 3.692 4.165 -0.473 RESID 136 (V): C 173.701 173.701 174.951 -1.250 RESID 136 (V): CA 63.687 63.687 62.589 1.098 RESID 136 (V): CB 31.940 31.940 32.671 -0.731 RESID 136 (V): H 7.217 7.217 8.067 -0.850 RESID 137 (S): N 118.884 118.884 122.628 -3.744 RESID 137 (S): HA 4.893 4.893 4.690 0.203 RESID 137 (S): C 173.718 173.718 172.633 1.085 RESID 137 (S): CA 57.808 57.808 56.290 1.518 RESID 137 (S): CB 64.943 64.943 65.156 -0.213 RESID 137 (S): H 8.474 8.474 8.936 -0.462 RESID 138 (I): N 124.104 124.104 120.312 3.792 RESID 138 (I): HA 4.133 4.133 5.101 -0.968 RESID 138 (I): C 176.077 176.077 175.342 0.735 RESID 138 (I): CA 61.039 61.039 60.036 1.003 RESID 138 (I): CB 38.718 38.718 41.992 -3.274 RESID 138 (I): H 7.932 7.932 8.029 -0.097 RESID 139 (G): N 115.613 115.613 112.541 3.072 RESID 139 (G): C 171.871 171.871 173.175 -1.304 RESID 139 (G): CA 47.216 47.216 45.475 1.741 RESID 139 (G): H 8.505 8.505 8.386 0.119 RESID 140 (A): N 128.898 128.898 121.288 7.610 RESID 140 (A): HA 4.372 4.372 4.550 -0.178 RESID 140 (A): C 177.939 177.939 177.566 0.373 RESID 140 (A): CA 52.665 52.665 54.459 -1.794 RESID 140 (A): CB 19.190 19.190 19.227 -0.036 RESID 140 (A): H 8.520 8.520 8.453 0.067 RESID 141 (D): N 120.771 120.771 113.765 7.006 RESID 141 (D): HA 4.580 4.580 4.640 -0.060 RESID 141 (D): C 175.295 175.295 174.176 1.119 RESID 141 (D): CA 53.658 53.658 53.286 0.372 RESID 141 (D): CB 40.514 40.514 42.267 -1.753 RESID 141 (D): H 8.516 8.516 7.828 0.688 RESID 142 (A): N 125.510 125.510 122.407 3.103 RESID 142 (A): HA 4.488 4.488 4.567 -0.079 RESID 142 (A): C 177.697 177.697 177.878 -0.181 RESID 142 (A): CA 51.905 51.905 51.725 0.180 RESID 142 (A): CB 21.518 21.518 21.473 0.045 RESID 142 (A): H 7.859 7.859 8.200 -0.341 RESID 143 (T): N 118.345 118.345 116.138 2.207 RESID 143 (T): HA 3.700 3.700 4.308 -0.608 RESID 143 (T): C 175.422 175.422 174.988 0.434 RESID 143 (T): CA 64.609 64.609 64.484 0.125 RESID 143 (T): CB 69.243 69.243 69.207 0.036 RESID 143 (T): H 8.256 8.256 8.759 -0.503 RESID 144 (F): N 118.570 118.570 117.137 1.433 RESID 144 (F): HA 4.318 4.318 4.829 -0.511 RESID 144 (F): C 176.217 176.217 174.388 1.829 RESID 144 (F): CA 61.381 61.381 57.656 3.725 RESID 144 (F): CB 39.462 39.462 39.431 0.032 RESID 144 (F): H 8.717 8.717 8.171 0.546 RESID 145 (S): N 113.661 113.661 113.495 0.166 RESID 145 (S): HA 4.850 4.850 4.223 0.627 RESID 145 (S): C 176.622 176.622 174.664 1.958 RESID 145 (S): CA 59.453 59.453 57.285 2.168 RESID 145 (S): CB 62.390 62.390 63.296 -0.906 RESID 145 (S): H 8.676 8.676 7.359 1.317 RESID 146 (G): N 109.232 109.232 109.197 0.035 RESID 146 (G): C 174.279 174.279 172.908 1.371 RESID 146 (G): CA 44.879 44.879 44.583 0.296 RESID 146 (G): H 7.458 7.458 8.062 -0.604 RESID 147 (R): N 123.018 123.018 118.268 4.750 RESID 147 (R): HA 5.432 5.432 4.857 0.575 RESID 147 (R): C 173.815 173.815 174.488 -0.673 RESID 147 (R): CA 52.273 52.273 54.833 -2.560 RESID 147 (R): CB 32.740 32.740 33.720 -0.980 RESID 147 (R): H 7.569 7.569 7.325 0.244 RESID 148 (W): N 118.416 118.416 120.420 -2.004 RESID 148 (W): HA 4.831 4.831 5.074 -0.243 RESID 148 (W): C 174.346 174.346 174.724 -0.378 RESID 148 (W): CA 55.649 55.649 56.891 -1.242 RESID 148 (W): CB 31.991 31.991 33.197 -1.206 RESID 148 (W): H 8.710 8.710 9.117 -0.407 RESID 149 (V): N 125.860 125.860 118.086 7.774 RESID 149 (V): HA 4.119 4.119 4.457 -0.338 RESID 149 (V): C 173.558 173.558 173.938 -0.380 RESID 149 (V): CA 61.708 61.708 61.193 0.515 RESID 149 (V): CB 32.459 32.459 35.443 -2.984 RESID 149 (V): H 9.694 9.694 9.004 0.690 RESID 150 (I): N 125.094 125.094 123.775 1.319 RESID 150 (I): HA 4.834 4.834 4.997 -0.163 RESID 150 (I): C 175.551 175.551 174.800 0.751 RESID 150 (I): CA 60.985 60.985 59.451 1.534 RESID 150 (I): CB 38.754 38.754 41.829 -3.075 RESID 150 (I): H 7.745 7.745 8.322 -0.577 RESID 151 (E): N 126.812 126.812 125.416 1.396 RESID 151 (E): HA 4.865 4.865 4.813 0.052 RESID 151 (E): C 174.295 174.295 174.327 -0.032 RESID 151 (E): CA 54.687 54.687 54.431 0.256 RESID 151 (E): CB 33.871 33.871 34.364 -0.493 RESID 151 (E): H 8.929 8.929 8.949 -0.020 RESID 152 (K): N 126.748 126.748 124.471 2.277 RESID 152 (K): HA 3.836 3.836 3.960 -0.124 RESID 152 (K): C 176.297 176.297 175.886 0.411 RESID 152 (K): CA 57.492 57.492 55.917 1.575 RESID 152 (K): CB 33.304 33.304 32.726 0.578 RESID 152 (K): H 8.661 8.661 8.452 0.209 N HA C CA CB H RESID 3 (H): 2.709 ----- ----- -0.024 -1.201 0.593 RESID 4 (H): -0.976 0.249 ----- -1.504 -0.405 0.347 RESID 6 (H): ----- ----- ----- ----- -3.614 ----- RESID 10 (H): ----- ----- -0.868 -1.499 -1.008 ----- RESID 11 (S): 3.634 -0.243 1.332 0.771 -1.117 0.003 RESID 12 (G): 3.454 ----- 0.860 -0.243 ----- 0.158 RESID 13 (D): 1.274 0.075 0.772 -0.280 -0.563 0.249 RESID 14 (S): 2.581 -0.030 ----- 0.483 -0.960 0.387 RESID 15 (P): ----- 0.021 0.571 0.213 -0.086 ----- RESID 16 (A): 3.109 0.178 2.181 0.756 -0.448 -0.252 RESID 17 (V): 6.938 -0.306 2.200 0.838 -1.423 0.630 RESID 18 (T): 2.358 -0.169 1.350 0.038 0.304 -0.089 RESID 19 (L): 1.070 -0.279 -0.035 1.191 0.144 -0.494 RESID 20 (S): -4.701 0.035 0.955 -0.996 -0.555 -0.838 RESID 21 (A): 0.857 -0.326 0.076 1.271 0.574 0.166 RESID 22 (G): -2.381 ----- -1.328 0.200 ----- -0.483 RESID 23 (N): 1.411 0.226 0.526 -1.652 -0.865 -0.335 RESID 24 (Y): 1.093 -0.136 1.168 1.039 0.052 0.804 RESID 25 (I): 2.357 0.037 0.779 0.912 -0.412 0.028 RESID 26 (I): 1.547 -0.142 -0.027 0.302 0.622 0.458 RESID 27 (Y): -3.121 0.800 0.450 -0.518 0.903 0.255 RESID 28 (N): 3.093 -0.589 -2.291 2.771 2.598 -0.048 RESID 29 (R): 0.539 -0.396 -3.211 2.066 0.652 -0.456 RESID 30 (V): 1.104 -0.073 0.294 -0.251 -2.243 1.275 RESID 31 (L): 8.463 0.464 2.865 -2.441 4.184 0.812 RESID 32 (S): 3.858 0.051 ----- 2.829 -2.846 1.217 RESID 33 (P): ----- -0.661 -2.422 1.274 -3.160 ----- RESID 34 (R): -8.388 0.303 -0.736 -2.420 0.140 -0.464 RESID 35 (G): 4.769 ----- -0.732 2.378 ----- 0.629 RESID 36 (E): -2.069 -0.290 1.415 0.672 -3.237 0.099 RESID 37 (K): 3.600 0.172 0.746 -0.339 0.398 0.076 RESID 38 (L): 4.043 -0.599 0.003 -1.038 -3.257 1.761 RESID 39 (A): -1.386 0.017 3.690 0.545 -1.484 -0.488 RESID 40 (L): 3.965 -0.182 2.019 1.232 0.546 0.935 RESID 41 (T): 1.062 -0.279 -0.790 1.931 0.759 0.654 RESID 42 (Y): 1.297 0.591 ----- -4.034 -0.146 0.511 RESID 43 (P): ----- 0.130 ----- 0.486 -0.175 ----- RESID 44 (G): ----- ----- -1.808 0.586 ----- ----- RESID 45 (R): -2.853 -0.039 0.938 -0.375 2.278 -0.894 RESID 46 (Q): 0.613 0.045 0.142 1.259 1.042 0.313 RESID 47 (R): -5.598 -0.505 -0.680 1.502 -1.024 1.165 RESID 48 (T): -0.073 0.167 ----- 0.426 0.801 0.472 RESID 49 (P): ----- -0.345 -1.219 1.776 0.711 ----- RESID 50 (V): 0.957 -0.030 -1.757 0.331 0.491 0.043 RESID 51 (T): -7.508 0.680 1.533 -2.167 1.457 -1.395 RESID 52 (V): -13.525 0.520 1.269 -2.967 -0.339 -0.701 RESID 53 (S): -6.672 ----- ----- ----- -1.281 -0.366 RESID 54 (P): ----- 0.123 1.441 0.475 -0.302 ----- RESID 55 (L): 5.171 0.264 2.078 0.535 1.522 0.462 RESID 56 (D): 0.524 -0.020 0.640 -0.560 -2.850 0.118 RESID 57 (G): -0.989 ----- -0.483 0.313 ----- -0.429 RESID 58 (S): 1.069 -0.189 1.285 0.970 -0.277 0.569 RESID 59 (S): 5.878 -0.094 1.248 1.303 0.018 0.244 RESID 60 (E): -0.847 -0.009 0.489 2.803 -2.234 0.886 RESID 61 (Q): 0.949 0.156 -2.573 -1.121 -3.752 -0.251 RESID 62 (A): -0.606 0.598 0.947 -0.900 0.252 -0.580 RESID 63 (W): 4.625 -0.432 -1.186 -0.181 -1.633 0.399 RESID 64 (I): 7.568 -0.624 2.728 1.324 -1.245 0.960 RESID 65 (L): 8.546 0.181 1.214 0.563 -2.175 0.243 RESID 66 (R): -1.791 -0.156 -0.027 0.302 -1.456 -0.530 RESID 67 (S): 2.150 -0.787 0.782 -0.897 -1.104 -0.367 RESID 68 (Y): 4.003 -0.146 0.220 0.907 -2.476 0.498 RESID 69 (D): -2.421 -0.167 0.457 -0.537 -1.142 -0.796 RESID 70 (S): 1.900 -0.060 1.524 0.890 -0.591 0.136 RESID 71 (N): -0.451 -0.080 -0.042 0.288 -0.182 -0.049 RESID 72 (S): -0.042 -0.073 0.658 -0.125 -0.162 -0.480 RESID 73 (N): -2.203 0.151 -0.590 0.298 -0.061 0.292 RESID 74 (T): -4.867 0.106 3.438 -1.124 1.365 -0.137 RESID 75 (W): 1.503 -0.186 0.447 1.220 -0.543 0.050 RESID 76 (T): -0.614 0.136 0.934 -0.089 0.091 0.000 RESID 77 (I): -2.386 -0.209 1.439 1.198 -0.346 0.183 RESID 78 (S): 0.815 0.326 ----- 0.019 -0.013 0.576 RESID 79 (P): ----- -0.265 0.261 0.745 -1.389 ----- RESID 80 (V): 2.729 -0.179 0.872 1.226 0.451 -0.609 RESID 81 (G): -2.991 ----- 0.264 -0.354 ----- 0.935 RESID 82 (S): -3.691 -0.411 ----- 0.432 -1.749 -0.400 RESID 83 (P): ----- -0.207 -0.432 1.266 1.129 ----- RESID 84 (N): 0.618 0.458 0.609 -1.664 0.578 -0.039 RESID 85 (S): 1.318 -0.358 0.995 1.445 -2.369 0.371 RESID 86 (Q): 1.090 0.248 4.729 0.168 1.745 0.175 RESID 87 (I): -1.250 0.040 -0.459 1.218 0.324 -0.010 RESID 88 (G): 4.168 ----- -2.072 -0.757 ----- 0.670 RESID 89 (W): 4.868 -0.433 -0.939 -1.696 -0.338 1.526 RESID 90 (G): 8.974 ----- 0.947 0.566 ----- 0.381 RESID 91 (A): 2.877 0.459 1.315 0.102 1.249 0.282 RESID 92 (G): 3.272 ----- 0.363 1.013 ----- 0.424 RESID 93 (N): -1.919 -0.482 -0.801 1.254 -1.458 -0.042 RESID 94 (V): 0.844 0.524 ----- -1.239 -0.448 -0.672 RESID 95 (P): ----- -0.044 0.407 -0.611 -1.093 ----- RESID 96 (V): -9.852 0.274 -1.578 -2.403 1.224 -0.848 RESID 97 (V): -4.714 0.219 -0.269 -0.129 -0.154 0.860 RESID 98 (L): 2.289 0.040 ----- 0.944 0.559 0.115 RESID 99 (P): ----- 0.182 ----- -0.558 -0.767 ----- RESID 100 (P): ----- -0.558 1.306 0.493 0.999 ----- RESID 101 (N): -5.342 -0.115 -2.716 0.920 -1.141 -0.911 RESID 102 (N): -2.198 -0.280 -0.305 0.121 0.288 -0.341 RESID 103 (Y): 2.994 0.287 0.268 -0.722 0.633 0.220 RESID 104 (V): -1.647 0.296 -1.728 -1.891 0.783 -0.425 RESID 105 (W): -1.479 -0.096 0.417 -1.377 -0.915 -0.137 RESID 106 (T): 2.435 -0.371 0.805 -0.242 -0.570 0.364 RESID 107 (L): -1.207 -0.461 -1.196 0.557 -1.888 -0.574 RESID 108 (T): -0.216 -0.249 0.584 0.888 -1.243 -0.564 RESID 109 (L): 1.965 -0.484 -0.920 1.554 -3.126 0.358 RESID 110 (T): 4.306 0.193 1.070 -0.431 2.144 -0.677 RESID 111 (S): 3.140 -0.010 -0.401 1.053 -0.119 0.612 RESID 112 (G): 0.857 ----- 0.274 -0.996 ----- 0.847 RESID 113 (G): -1.200 ----- 4.303 -3.033 ----- 0.193 RESID 114 (Y): 3.872 -0.697 1.154 4.832 -4.546 0.925 RESID 115 (N): 6.684 -0.178 1.046 -1.563 -2.651 0.411 RESID 116 (I): 9.585 -0.252 0.094 1.808 -1.238 0.626 RESID 117 (Q): -3.002 1.126 3.447 -0.441 3.602 0.105 RESID 118 (D): -3.441 0.215 0.804 1.093 -1.510 1.356 RESID 119 (G): 7.681 ----- -0.981 -0.237 ----- 1.387 RESID 120 (K): -3.708 -0.187 -0.617 0.931 -0.479 -1.594 RESID 121 (R): -1.140 -0.494 -1.749 0.652 -1.637 -0.439 RESID 122 (T): 3.693 0.273 1.007 -0.932 1.964 3.094 RESID 123 (V): 3.370 -0.129 1.000 0.342 1.833 -0.248 RESID 124 (S): -1.483 0.718 1.748 1.036 1.764 0.288 RESID 125 (W): -0.754 0.412 0.690 -0.878 0.780 0.368 RESID 126 (S): 4.269 -0.047 -1.224 1.411 -0.362 0.482 RESID 127 (L): -4.779 0.425 -0.147 -0.489 -1.688 -1.365 RESID 128 (N): 3.716 -0.231 0.158 1.495 -2.189 -0.711 RESID 129 (N): 1.581 0.096 1.019 0.613 0.314 1.804 RESID 130 (A): 4.401 -0.444 -3.265 -0.755 -1.482 1.950 RESID 131 (T): -2.055 -0.177 -0.298 -1.587 0.481 -0.525 RESID 132 (A): -0.635 -0.251 0.553 0.834 -0.294 0.318 RESID 133 (G): 2.976 ----- -1.330 0.350 ----- 0.638 RESID 134 (E): 2.630 -0.298 0.904 0.562 0.456 -0.332 RESID 135 (E): 2.716 -0.240 -0.035 0.885 -3.366 -0.253 RESID 136 (V): -2.064 -0.473 -1.250 1.098 -0.731 -0.850 RESID 137 (S): -3.744 0.203 1.085 1.518 -0.213 -0.462 RESID 138 (I): 3.792 -0.968 0.735 1.003 -3.274 -0.097 RESID 139 (G): 3.072 ----- -1.304 1.741 ----- 0.119 RESID 140 (A): 7.610 -0.178 0.373 -1.794 -0.036 0.067 RESID 141 (D): 7.006 -0.060 1.119 0.372 -1.753 0.688 RESID 142 (A): 3.103 -0.079 -0.181 0.180 0.045 -0.341 RESID 143 (T): 2.207 -0.608 0.434 0.125 0.036 -0.503 RESID 144 (F): 1.433 -0.511 1.829 3.725 0.032 0.546 RESID 145 (S): 0.166 0.627 1.958 2.168 -0.906 1.317 RESID 146 (G): 0.035 ----- 1.371 0.296 ----- -0.604 RESID 147 (R): 4.750 0.575 -0.673 -2.560 -0.980 0.244 RESID 148 (W): -2.004 -0.243 -0.378 -1.242 -1.206 -0.407 RESID 149 (V): 7.774 -0.338 -0.380 0.515 -2.984 0.690 RESID 150 (I): 1.319 -0.163 0.751 1.534 -3.075 -0.577 RESID 151 (E): 1.396 0.052 -0.032 0.256 -0.493 -0.020 RESID 152 (K): 2.277 -0.124 0.411 1.575 0.578 0.209 DATA CS_STAT_INFO N RMS: 3.909 ppm Count: 134 Average Difference: -0.940 +/- 3.808 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 159 Average Difference: 0.030 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.412 ppm Count: 133 Average Difference: -0.336 +/- 1.377 ppm DATA CS_STAT_INFO CA RMS: 1.334 ppm Count: 145 Average Difference: -0.228 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.573 ppm Count: 131 Average Difference: 0.491 +/- 1.500 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 134 Average Difference: -0.141 +/- 0.696 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 109.915 109.915 106.706 3.209 RESID 2 (G): C 174.091 174.091 173.281 0.810 RESID 2 (G): CA 45.028 45.028 44.654 0.374 RESID 2 (G): H 8.434 8.434 9.095 -0.661 RESID 3 (H): N 117.650 117.650 117.998 -0.348 RESID 3 (H): CA 55.369 55.369 58.662 -3.293 RESID 3 (H): CB 28.871 28.871 30.076 -1.205 RESID 3 (H): H 8.324 8.324 8.678 -0.354 RESID 4 (H): N 119.132 119.132 115.837 3.295 RESID 4 (H): HA 4.644 4.644 4.794 -0.150 RESID 4 (H): CA 55.337 55.337 55.977 -0.640 RESID 4 (H): CB 29.115 29.115 31.987 -2.872 RESID 4 (H): H 8.502 8.502 7.830 0.672 RESID 6 (H): CB 29.308 29.308 32.008 -2.700 RESID 10 (H): C 174.264 174.264 172.926 1.338 RESID 10 (H): CA 55.507 55.507 55.564 -0.057 RESID 10 (H): CB 29.374 29.374 32.098 -2.724 RESID 11 (S): N 118.350 118.350 113.319 5.031 RESID 11 (S): HA 4.407 4.407 4.601 -0.194 RESID 11 (S): C 174.835 174.835 173.876 0.959 RESID 11 (S): CA 58.711 58.711 58.029 0.682 RESID 11 (S): CB 63.792 63.792 64.985 -1.193 RESID 11 (S): H 8.453 8.453 7.606 0.847 RESID 12 (G): N 111.081 111.081 107.158 3.923 RESID 12 (G): C 173.879 173.879 173.977 -0.098 RESID 12 (G): CA 45.406 45.406 45.766 -0.360 RESID 12 (G): H 8.459 8.459 8.362 0.097 RESID 13 (D): N 120.072 120.072 119.843 0.229 RESID 13 (D): HA 4.652 4.652 4.748 -0.096 RESID 13 (D): C 175.977 175.977 175.223 0.754 RESID 13 (D): CA 54.177 54.177 53.542 0.635 RESID 13 (D): CB 41.122 41.122 42.239 -1.117 RESID 13 (D): H 8.159 8.159 8.127 0.032 RESID 14 (S): N 116.998 116.998 114.044 2.954 RESID 14 (S): HA 4.747 4.747 4.742 0.005 RESID 14 (S): CA 56.503 56.503 55.692 0.811 RESID 14 (S): CB 63.472 63.472 64.204 -0.731 RESID 14 (S): H 8.224 8.224 7.891 0.333 RESID 15 (P): HA 4.427 4.427 4.381 0.046 RESID 15 (P): C 176.373 176.373 176.142 0.231 RESID 15 (P): CA 63.239 63.239 63.362 -0.123 RESID 15 (P): CB 32.142 32.142 32.234 -0.092 RESID 16 (A): N 124.265 124.265 123.259 1.006 RESID 16 (A): HA 4.343 4.343 4.838 -0.495 RESID 16 (A): C 177.516 177.516 176.169 1.347 RESID 16 (A): CA 52.409 52.409 52.370 0.039 RESID 16 (A): CB 19.302 19.302 20.160 -0.858 RESID 16 (A): H 8.302 8.302 8.787 -0.485 RESID 17 (V): N 119.472 119.472 114.377 5.095 RESID 17 (V): HA 4.232 4.232 4.728 -0.496 RESID 17 (V): C 176.267 176.267 174.584 1.683 RESID 17 (V): CA 62.242 62.242 61.485 0.757 RESID 17 (V): CB 32.976 32.976 33.406 -0.430 RESID 17 (V): H 8.045 8.045 7.591 0.454 RESID 18 (T): N 117.998 117.998 114.670 3.328 RESID 18 (T): HA 4.454 4.454 4.708 -0.254 RESID 18 (T): C 174.187 174.187 172.845 1.342 RESID 18 (T): CA 61.550 61.550 61.218 0.332 RESID 18 (T): CB 70.159 70.159 70.110 0.049 RESID 18 (T): H 8.266 8.266 8.232 0.034 RESID 19 (L): N 125.153 125.153 121.676 3.477 RESID 19 (L): HA 4.261 4.261 4.647 -0.386 RESID 19 (L): C 175.616 175.616 176.158 -0.542 RESID 19 (L): CA 55.426 55.426 53.837 1.589 RESID 19 (L): CB 43.375 43.375 44.062 -0.687 RESID 19 (L): H 8.060 8.060 8.318 -0.258 RESID 20 (S): N 114.457 114.457 114.819 -0.362 RESID 20 (S): HA 4.928 4.928 4.918 0.010 RESID 20 (S): C 174.117 174.117 173.713 0.404 RESID 20 (S): CA 56.526 56.526 57.045 -0.519 RESID 20 (S): CB 65.679 65.679 65.787 -0.108 RESID 20 (S): H 7.266 7.266 7.479 -0.213 RESID 21 (A): N 125.397 125.397 124.394 1.003 RESID 21 (A): HA 4.684 4.684 4.769 -0.085 RESID 21 (A): C 177.941 177.941 177.568 0.373 RESID 21 (A): CA 53.763 53.763 52.457 1.306 RESID 21 (A): CB 19.209 19.209 18.617 0.592 RESID 21 (A): H 8.984 8.984 8.631 0.353 RESID 22 (G): N 109.452 109.452 112.264 -2.812 RESID 22 (G): C 170.335 170.335 172.066 -1.731 RESID 22 (G): CA 45.362 45.362 45.709 -0.347 RESID 22 (G): H 8.405 8.405 8.626 -0.221 RESID 23 (N): N 119.618 119.618 119.199 0.419 RESID 23 (N): HA 5.847 5.847 5.680 0.167 RESID 23 (N): C 175.150 175.150 174.679 0.471 RESID 23 (N): CA 51.790 51.790 53.196 -1.406 RESID 23 (N): CB 38.741 38.741 40.230 -1.489 RESID 23 (N): H 8.086 8.086 8.582 -0.496 RESID 24 (Y): N 120.830 120.830 120.255 0.575 RESID 24 (Y): HA 5.226 5.226 5.373 -0.147 RESID 24 (Y): C 175.585 175.585 174.344 1.241 RESID 24 (Y): CA 58.125 58.125 57.074 1.051 RESID 24 (Y): CB 43.818 43.818 43.741 0.077 RESID 24 (Y): H 9.915 9.915 9.026 0.889 RESID 25 (I): N 116.462 116.462 113.729 2.733 RESID 25 (I): HA 5.042 5.042 4.987 0.055 RESID 25 (I): C 175.136 175.136 174.150 0.986 RESID 25 (I): CA 60.603 60.603 59.614 0.989 RESID 25 (I): CB 41.194 41.194 41.906 -0.712 RESID 25 (I): H 9.211 9.211 9.236 -0.025 RESID 26 (I): N 124.301 124.301 122.344 1.957 RESID 26 (I): HA 4.964 4.964 5.118 -0.154 RESID 26 (I): C 174.761 174.761 174.802 -0.041 RESID 26 (I): CA 60.592 60.592 60.222 0.370 RESID 26 (I): CB 41.053 41.053 40.579 0.474 RESID 26 (I): H 9.545 9.545 8.994 0.551 RESID 27 (Y): N 121.435 121.435 124.226 -2.791 RESID 27 (Y): HA 6.177 6.177 5.584 0.593 RESID 27 (Y): C 173.904 173.904 173.727 0.177 RESID 27 (Y): CA 54.623 54.623 55.265 -0.642 RESID 27 (Y): CB 41.781 41.781 41.239 0.541 RESID 27 (Y): H 9.380 9.380 9.133 0.247 RESID 28 (N): N 122.035 122.035 119.412 2.623 RESID 28 (N): HA 3.764 3.764 4.383 -0.619 RESID 28 (N): C 174.302 174.302 176.517 -2.215 RESID 28 (N): CA 55.126 55.126 52.435 2.691 RESID 28 (N): CB 41.406 41.406 38.614 2.792 RESID 28 (N): H 8.473 8.473 8.826 -0.353 RESID 29 (R): N 121.102 121.102 120.813 0.289 RESID 29 (R): HA 3.844 3.844 4.352 -0.508 RESID 29 (R): C 173.572 173.572 176.322 -2.750 RESID 29 (R): CA 59.310 59.310 56.917 2.393 RESID 29 (R): CB 30.412 30.412 29.657 0.755 RESID 29 (R): H 7.757 7.757 8.252 -0.495 RESID 30 (V): N 118.325 118.325 117.007 1.318 RESID 30 (V): HA 3.929 3.929 4.065 -0.136 RESID 30 (V): C 176.163 176.163 175.871 0.292 RESID 30 (V): CA 62.580 62.580 62.230 0.351 RESID 30 (V): CB 30.309 30.309 32.651 -2.342 RESID 30 (V): H 8.960 8.960 7.443 1.517 RESID 31 (L): N 125.358 125.358 116.459 8.899 RESID 31 (L): HA 4.467 4.467 4.005 0.462 RESID 31 (L): C 179.102 179.102 175.614 3.488 RESID 31 (L): CA 54.037 54.037 56.356 -2.319 RESID 31 (L): CB 45.624 45.624 40.937 4.687 RESID 31 (L): H 8.840 8.840 8.272 0.568 RESID 32 (S): N 116.871 116.871 112.284 4.587 RESID 32 (S): HA 5.351 5.351 5.042 0.309 RESID 32 (S): CA 57.278 57.278 56.343 0.935 RESID 32 (S): CB 62.111 62.111 64.525 -2.414 RESID 32 (S): H 9.279 9.279 7.919 1.360 RESID 33 (P): HA 3.854 3.854 4.354 -0.500 RESID 33 (P): C 175.113 175.113 177.431 -2.318 RESID 33 (P): CA 65.280 65.280 65.063 0.217 RESID 33 (P): CB 28.497 28.497 31.588 -3.091 RESID 34 (R): N 110.154 110.154 118.593 -8.439 RESID 34 (R): HA 4.466 4.466 4.197 0.269 RESID 34 (R): C 176.792 176.792 177.304 -0.512 RESID 34 (R): CA 54.474 54.474 56.135 -1.661 RESID 34 (R): CB 30.594 30.594 30.197 0.397 RESID 34 (R): H 7.229 7.229 7.889 -0.660 RESID 35 (G): N 110.075 110.075 105.260 4.815 RESID 35 (G): C 173.280 173.280 174.020 -0.740 RESID 35 (G): CA 46.991 46.991 44.969 2.022 RESID 35 (G): H 8.564 8.564 8.006 0.558 RESID 36 (E): N 116.756 116.756 118.542 -1.786 RESID 36 (E): HA 4.340 4.340 4.571 -0.231 RESID 36 (E): C 176.837 176.837 175.409 1.428 RESID 36 (E): CA 54.943 54.943 54.001 0.942 RESID 36 (E): CB 30.163 30.163 33.133 -2.970 RESID 36 (E): H 7.744 7.744 7.780 -0.036 RESID 37 (K): N 123.737 123.737 120.443 3.294 RESID 37 (K): HA 4.401 4.401 4.129 0.272 RESID 37 (K): C 176.061 176.061 175.985 0.076 RESID 37 (K): CA 56.873 56.873 57.222 -0.349 RESID 37 (K): CB 33.647 33.647 32.809 0.839 RESID 37 (K): H 8.646 8.646 8.508 0.138 RESID 38 (L): N 126.529 126.529 123.506 3.023 RESID 38 (L): HA 4.226 4.226 4.908 -0.682 RESID 38 (L): C 174.352 174.352 174.815 -0.463 RESID 38 (L): CA 53.322 53.322 54.191 -0.869 RESID 38 (L): CB 41.666 41.666 44.707 -3.041 RESID 38 (L): H 10.448 10.448 8.734 1.714 RESID 39 (A): N 126.895 126.895 128.754 -1.859 RESID 39 (A): HA 5.227 5.227 5.398 -0.171 RESID 39 (A): C 178.749 178.749 175.557 3.192 RESID 39 (A): CA 50.226 50.226 49.370 0.856 RESID 39 (A): CB 21.509 21.509 22.196 -0.687 RESID 39 (A): H 8.758 8.758 9.258 -0.500 RESID 40 (L): N 126.597 126.597 123.459 3.138 RESID 40 (L): HA 4.337 4.337 4.595 -0.258 RESID 40 (L): C 178.329 178.329 176.458 1.871 RESID 40 (L): CA 56.886 56.886 55.853 1.033 RESID 40 (L): CB 43.309 43.309 42.474 0.835 RESID 40 (L): H 9.642 9.642 8.802 0.840 RESID 41 (T): N 126.452 126.452 125.602 0.850 RESID 41 (T): HA 4.914 4.914 5.205 -0.291 RESID 41 (T): C 172.464 172.464 173.538 -1.074 RESID 41 (T): CA 63.267 63.267 61.391 1.876 RESID 41 (T): CB 71.866 71.866 71.268 0.598 RESID 41 (T): H 9.790 9.790 9.055 0.735 RESID 42 (Y): N 130.518 130.518 128.799 1.719 RESID 42 (Y): HA 5.083 5.083 4.471 0.612 RESID 42 (Y): CA 53.910 53.910 58.198 -4.288 RESID 42 (Y): CB 39.107 39.107 39.481 -0.374 RESID 42 (Y): H 9.413 9.413 8.926 0.487 RESID 43 (P): HA 4.461 4.461 4.376 0.085 RESID 43 (P): CA 63.438 63.438 63.347 0.091 RESID 43 (P): CB 32.675 32.675 32.884 -0.209 RESID 44 (G): C 171.689 171.689 173.665 -1.976 RESID 44 (G): CA 45.669 45.669 44.662 1.007 RESID 45 (R): N 113.951 113.951 117.235 -3.284 RESID 45 (R): HA 4.557 4.557 4.680 -0.123 RESID 45 (R): C 175.167 175.167 173.954 1.213 RESID 45 (R): CA 54.144 54.144 54.171 -0.027 RESID 45 (R): CB 33.350 33.350 31.507 1.843 RESID 45 (R): H 6.426 6.426 7.302 -0.876 RESID 46 (Q): N 119.093 119.093 119.461 -0.368 RESID 46 (Q): HA 4.423 4.423 4.353 0.070 RESID 46 (Q): C 177.310 177.310 176.666 0.644 RESID 46 (Q): CA 56.636 56.636 55.192 1.444 RESID 46 (Q): CB 30.478 30.478 29.449 1.029 RESID 46 (Q): H 8.684 8.684 8.243 0.441 RESID 47 (R): N 113.762 113.762 120.388 -6.626 RESID 47 (R): HA 3.511 3.511 3.987 -0.476 RESID 47 (R): C 174.095 174.095 174.715 -0.620 RESID 47 (R): CA 58.815 58.815 57.127 1.688 RESID 47 (R): CB 27.785 27.785 28.395 -0.610 RESID 47 (R): H 9.748 9.748 8.577 1.171 RESID 48 (T): N 114.684 114.684 110.220 4.464 RESID 48 (T): HA 4.906 4.906 4.848 0.058 RESID 48 (T): CA 60.152 60.152 58.499 1.653 RESID 48 (T): CB 72.019 72.019 70.969 1.050 RESID 48 (T): H 8.141 8.141 7.664 0.477 RESID 49 (P): HA 4.342 4.342 4.836 -0.494 RESID 49 (P): C 175.445 175.445 176.846 -1.401 RESID 49 (P): CA 64.097 64.097 62.349 1.748 RESID 49 (P): CB 32.827 32.827 32.185 0.642 RESID 50 (V): N 123.235 123.235 121.017 2.218 RESID 50 (V): HA 3.916 3.916 4.026 -0.110 RESID 50 (V): C 174.498 174.498 176.204 -1.706 RESID 50 (V): CA 64.022 64.022 63.029 0.993 RESID 50 (V): CB 32.277 32.277 31.974 0.303 RESID 50 (V): H 8.185 8.185 7.928 0.257 RESID 51 (T): N 113.767 113.767 115.085 -1.318 RESID 51 (T): HA 5.340 5.340 5.374 -0.034 RESID 51 (T): C 174.791 174.791 173.406 1.385 RESID 51 (T): CA 59.203 59.203 59.441 -0.239 RESID 51 (T): CB 72.699 72.699 72.113 0.586 RESID 51 (T): H 7.049 7.049 8.184 -1.135 RESID 52 (V): N 107.297 107.297 115.265 -7.968 RESID 52 (V): HA 5.502 5.502 5.373 0.129 RESID 52 (V): C 175.630 175.630 174.008 1.622 RESID 52 (V): CA 58.533 58.533 59.950 -1.417 RESID 52 (V): CB 34.843 34.843 35.088 -0.245 RESID 52 (V): H 8.051 8.051 8.194 -0.143 RESID 53 (S): N 114.419 114.419 118.137 -3.718 RESID 53 (S): CB 64.703 64.703 65.748 -1.045 RESID 53 (S): H 8.648 8.648 8.799 -0.151 RESID 54 (P): HA 4.757 4.757 4.520 0.237 RESID 54 (P): C 177.708 177.708 176.301 1.407 RESID 54 (P): CA 63.398 63.398 63.359 0.039 RESID 54 (P): CB 31.916 31.916 32.211 -0.295 RESID 55 (L): N 128.615 128.615 124.812 3.803 RESID 55 (L): HA 4.486 4.486 4.211 0.275 RESID 55 (L): C 178.618 178.618 177.045 1.573 RESID 55 (L): CA 56.290 56.290 55.723 0.567 RESID 55 (L): CB 43.540 43.540 41.937 1.603 RESID 55 (L): H 8.680 8.680 8.310 0.370 RESID 56 (D): N 126.056 126.056 126.542 -0.486 RESID 56 (D): HA 4.725 4.725 4.765 -0.040 RESID 56 (D): C 177.449 177.449 177.151 0.298 RESID 56 (D): CA 53.278 53.278 53.721 -0.443 RESID 56 (D): CB 41.006 41.006 43.001 -1.995 RESID 56 (D): H 9.686 9.686 9.608 0.078 RESID 57 (G): N 109.161 109.161 109.434 -0.273 RESID 57 (G): C 174.411 174.411 175.016 -0.605 RESID 57 (G): CA 46.036 46.036 45.948 0.088 RESID 57 (G): H 8.138 8.138 8.544 -0.406 RESID 58 (S): N 116.057 116.057 116.143 -0.086 RESID 58 (S): HA 4.311 4.311 4.436 -0.125 RESID 58 (S): C 177.216 177.216 175.643 1.573 RESID 58 (S): CA 58.466 58.466 57.785 0.681 RESID 58 (S): CB 64.620 64.620 63.992 0.628 RESID 58 (S): H 8.162 8.162 8.403 -0.241 RESID 59 (S): N 119.805 119.805 116.381 3.424 RESID 59 (S): HA 4.041 4.041 4.022 0.019 RESID 59 (S): C 176.656 176.656 175.701 0.955 RESID 59 (S): CA 61.602 61.602 61.105 0.497 RESID 59 (S): CB 62.661 62.661 63.086 -0.424 RESID 59 (S): H 9.019 9.019 8.807 0.212 RESID 60 (E): N 118.614 118.614 118.037 0.577 RESID 60 (E): HA 4.241 4.241 4.008 0.233 RESID 60 (E): C 177.218 177.218 177.458 -0.240 RESID 60 (E): CA 59.511 59.511 58.706 0.805 RESID 60 (E): CB 27.719 27.719 28.535 -0.816 RESID 60 (E): H 8.519 8.519 8.634 -0.115 RESID 61 (Q): N 118.739 118.739 116.385 2.354 RESID 61 (Q): HA 5.161 5.161 5.065 0.096 RESID 61 (Q): C 173.161 173.161 175.801 -2.640 RESID 61 (Q): CA 54.258 54.258 55.067 -0.809 RESID 61 (Q): CB 27.939 27.939 31.497 -3.558 RESID 61 (Q): H 7.666 7.666 8.071 -0.405 RESID 62 (A): N 122.479 122.479 123.160 -0.681 RESID 62 (A): HA 5.068 5.068 4.425 0.643 RESID 62 (A): C 176.567 176.567 175.623 0.944 RESID 62 (A): CA 51.141 51.141 52.137 -0.996 RESID 62 (A): CB 20.693 20.693 20.401 0.292 RESID 62 (A): H 7.228 7.228 7.489 -0.261 RESID 63 (W): N 124.886 124.886 121.504 3.382 RESID 63 (W): HA 4.960 4.960 5.516 -0.556 RESID 63 (W): C 174.271 174.271 175.639 -1.368 RESID 63 (W): CA 55.876 55.876 55.957 -0.081 RESID 63 (W): CB 32.019 32.019 33.609 -1.590 RESID 63 (W): H 9.568 9.568 8.963 0.605 RESID 64 (I): N 122.573 122.573 114.921 7.652 RESID 64 (I): HA 4.716 4.716 5.371 -0.655 RESID 64 (I): C 177.143 177.143 174.360 2.783 RESID 64 (I): CA 61.031 61.031 59.597 1.434 RESID 64 (I): CB 40.329 40.329 41.737 -1.408 RESID 64 (I): H 10.260 10.260 9.238 1.022 RESID 65 (L): N 132.354 132.354 122.348 10.006 RESID 65 (L): HA 5.500 5.500 5.544 -0.044 RESID 65 (L): C 177.014 177.014 176.188 0.826 RESID 65 (L): CA 54.239 54.239 53.296 0.943 RESID 65 (L): CB 42.436 42.436 45.467 -3.031 RESID 65 (L): H 9.424 9.424 9.110 0.314 RESID 66 (R): N 120.491 120.491 121.325 -0.834 RESID 66 (R): HA 4.870 4.870 4.928 -0.058 RESID 66 (R): C 175.205 175.205 175.940 -0.735 RESID 66 (R): CA 54.930 54.930 53.825 1.105 RESID 66 (R): CB 32.930 32.930 33.587 -0.657 RESID 66 (R): H 8.395 8.395 8.520 -0.125 RESID 67 (S): N 119.783 119.783 121.578 -1.795 RESID 67 (S): HA 3.068 3.068 3.610 -0.542 RESID 67 (S): C 174.554 174.554 173.847 0.707 RESID 67 (S): CA 58.564 58.564 58.151 0.413 RESID 67 (S): CB 62.516 62.516 61.646 0.870 RESID 67 (S): H 8.571 8.571 8.965 -0.394 RESID 68 (Y): N 130.761 130.761 123.844 6.917 RESID 68 (Y): HA 4.442 4.442 4.086 0.356 RESID 68 (Y): C 174.497 174.497 175.451 -0.954 RESID 68 (Y): CA 59.703 59.703 61.160 -1.458 RESID 68 (Y): CB 39.136 39.136 38.967 0.169 RESID 68 (Y): H 8.524 8.524 8.243 0.281 RESID 69 (D): N 116.748 116.748 113.527 3.221 RESID 69 (D): HA 4.585 4.585 4.784 -0.199 RESID 69 (D): C 176.343 176.343 174.634 1.709 RESID 69 (D): CA 52.870 52.870 52.816 0.054 RESID 69 (D): CB 41.874 41.874 43.349 -1.475 RESID 69 (D): H 6.988 6.988 7.705 -0.717 RESID 70 (S): N 123.125 123.125 112.492 10.633 RESID 70 (S): HA 4.256 4.256 4.486 -0.230 RESID 70 (S): C 177.052 177.052 175.746 1.306 RESID 70 (S): CA 60.839 60.839 58.588 2.251 RESID 70 (S): CB 62.553 62.553 64.728 -2.175 RESID 70 (S): H 8.754 8.754 8.265 0.489 RESID 71 (N): N 119.889 119.889 122.173 -2.284 RESID 71 (N): HA 4.536 4.536 4.641 -0.105 RESID 71 (N): C 176.267 176.267 176.297 -0.030 RESID 71 (N): CA 55.799 55.799 55.536 0.263 RESID 71 (N): CB 38.577 38.577 38.610 -0.033 RESID 71 (N): H 8.314 8.314 8.856 -0.542 RESID 72 (S): N 112.068 112.068 112.561 -0.493 RESID 72 (S): HA 4.540 4.540 4.678 -0.138 RESID 72 (S): C 173.732 173.732 173.158 0.574 RESID 72 (S): CA 57.751 57.751 57.561 0.190 RESID 72 (S): CB 63.985 63.985 64.504 -0.519 RESID 72 (S): H 7.520 7.520 7.904 -0.384 RESID 73 (N): N 117.412 117.412 118.568 -1.156 RESID 73 (N): HA 4.476 4.476 4.370 0.106 RESID 73 (N): C 173.430 173.430 173.043 0.387 RESID 73 (N): CA 54.537 54.537 53.957 0.580 RESID 73 (N): CB 37.089 37.089 37.843 -0.754 RESID 73 (N): H 7.881 7.881 7.930 -0.049 RESID 74 (T): N 103.610 103.610 107.710 -4.100 RESID 74 (T): HA 5.507 5.507 5.319 0.188 RESID 74 (T): C 177.237 177.237 173.837 3.400 RESID 74 (T): CA 59.633 59.633 61.284 -1.651 RESID 74 (T): CB 72.103 72.103 70.076 2.027 RESID 74 (T): H 7.727 7.727 7.449 0.278 RESID 75 (W): N 124.666 124.666 122.320 2.346 RESID 75 (W): HA 5.170 5.170 5.644 -0.474 RESID 75 (W): C 176.062 176.062 175.498 0.564 RESID 75 (W): CA 57.663 57.663 56.169 1.494 RESID 75 (W): CB 33.213 33.213 34.173 -0.960 RESID 75 (W): H 9.409 9.409 9.385 0.024 RESID 76 (T): N 110.767 110.767 111.984 -1.217 RESID 76 (T): HA 5.092 5.092 4.892 0.200 RESID 76 (T): C 174.551 174.551 173.210 1.341 RESID 76 (T): CA 60.584 60.584 60.540 0.044 RESID 76 (T): CB 71.472 71.472 71.898 -0.426 RESID 76 (T): H 9.430 9.430 8.741 0.689 RESID 77 (I): N 121.419 121.419 122.646 -1.227 RESID 77 (I): HA 5.065 5.065 5.258 -0.193 RESID 77 (I): C 176.155 176.155 174.704 1.451 RESID 77 (I): CA 61.926 61.926 60.469 1.457 RESID 77 (I): CB 40.811 40.811 41.495 -0.684 RESID 77 (I): H 9.196 9.196 9.007 0.189 RESID 78 (S): N 121.963 121.963 120.378 1.585 RESID 78 (S): HA 5.584 5.584 5.243 0.341 RESID 78 (S): CA 55.733 55.733 55.349 0.384 RESID 78 (S): CB 65.891 65.891 66.379 -0.488 RESID 78 (S): H 9.133 9.133 8.635 0.498 RESID 79 (P): HA 3.814 3.814 4.201 -0.387 RESID 79 (P): C 178.105 178.105 177.347 0.758 RESID 79 (P): CA 62.746 62.746 62.041 0.705 RESID 79 (P): CB 30.216 30.216 32.030 -1.814 RESID 80 (V): N 121.939 121.939 123.219 -1.280 RESID 80 (V): HA 3.559 3.559 3.685 -0.126 RESID 80 (V): C 177.678 177.678 177.362 0.316 RESID 80 (V): CA 66.091 66.091 65.152 0.939 RESID 80 (V): CB 31.550 31.550 31.253 0.297 RESID 80 (V): H 7.345 7.345 8.482 -1.137 RESID 81 (G): N 104.563 104.563 107.271 -2.708 RESID 81 (G): C 174.942 174.942 174.398 0.544 RESID 81 (G): CA 45.103 45.103 45.777 -0.674 RESID 81 (G): H 8.945 8.945 7.644 1.301 RESID 82 (S): N 111.874 111.874 115.525 -3.651 RESID 82 (S): HA 4.619 4.619 4.762 -0.143 RESID 82 (S): CA 55.607 55.607 55.020 0.587 RESID 82 (S): CB 62.293 62.293 63.624 -1.331 RESID 82 (S): H 6.959 6.959 7.222 -0.263 RESID 83 (P): HA 4.329 4.329 4.466 -0.137 RESID 83 (P): C 176.569 176.569 177.164 -0.595 RESID 83 (P): CA 65.265 65.265 64.544 0.721 RESID 83 (P): CB 32.753 32.753 31.664 1.089 RESID 84 (N): N 116.421 116.421 113.117 3.304 RESID 84 (N): HA 4.982 4.982 4.599 0.383 RESID 84 (N): C 175.953 175.953 174.813 1.140 RESID 84 (N): CA 52.887 52.887 53.852 -0.965 RESID 84 (N): CB 38.821 38.821 38.062 0.759 RESID 84 (N): H 8.489 8.489 8.525 -0.036 RESID 85 (S): N 114.678 114.678 112.735 1.943 RESID 85 (S): HA 4.613 4.613 5.100 -0.487 RESID 85 (S): C 172.917 172.917 172.363 0.554 RESID 85 (S): CA 59.267 59.267 57.168 2.099 RESID 85 (S): CB 64.480 64.480 66.441 -1.961 RESID 85 (S): H 7.982 7.982 7.781 0.201 RESID 86 (Q): N 118.988 118.988 119.752 -0.764 RESID 86 (Q): HA 5.451 5.451 5.417 0.034 RESID 86 (Q): C 179.177 179.177 174.513 4.664 RESID 86 (Q): CA 54.365 54.365 54.985 -0.620 RESID 86 (Q): CB 34.650 34.650 33.754 0.896 RESID 86 (Q): H 9.414 9.414 9.225 0.189 RESID 87 (I): N 119.732 119.732 124.094 -4.362 RESID 87 (I): HA 4.634 4.634 4.571 0.063 RESID 87 (I): C 176.507 176.507 176.550 -0.043 RESID 87 (I): CA 63.494 63.494 62.169 1.325 RESID 87 (I): CB 38.268 38.268 38.011 0.257 RESID 87 (I): H 8.863 8.863 8.961 -0.098 RESID 88 (G): N 118.300 118.300 114.158 4.142 RESID 88 (G): C 170.546 170.546 172.601 -2.055 RESID 88 (G): CA 43.391 43.391 44.273 -0.882 RESID 88 (G): H 9.739 9.739 8.845 0.894 RESID 89 (W): N 126.107 126.107 121.226 4.881 RESID 89 (W): HA 4.512 4.512 4.947 -0.435 RESID 89 (W): C 176.074 176.074 176.957 -0.883 RESID 89 (W): CA 56.162 56.162 57.505 -1.343 RESID 89 (W): CB 30.349 30.349 30.735 -0.386 RESID 89 (W): H 9.872 9.872 8.357 1.515 RESID 90 (G): N 115.792 115.792 106.885 8.907 RESID 90 (G): C 174.246 174.246 173.442 0.804 RESID 90 (G): CA 45.360 45.360 45.273 0.087 RESID 90 (G): H 8.953 8.953 8.565 0.388 RESID 91 (A): N 123.941 123.941 121.067 2.874 RESID 91 (A): HA 4.231 4.231 3.721 0.510 RESID 91 (A): C 178.553 178.553 177.618 0.935 RESID 91 (A): CA 53.493 53.493 53.218 0.275 RESID 91 (A): CB 18.327 18.327 17.921 0.406 RESID 91 (A): H 8.361 8.361 7.823 0.538 RESID 92 (G): N 109.115 109.115 105.935 3.180 RESID 92 (G): C 174.443 174.443 174.163 0.280 RESID 92 (G): CA 45.222 45.222 44.223 0.999 RESID 92 (G): H 8.814 8.814 8.407 0.407 RESID 93 (N): N 114.247 114.247 115.869 -1.622 RESID 93 (N): HA 4.417 4.417 4.955 -0.538 RESID 93 (N): C 172.621 172.621 173.387 -0.766 RESID 93 (N): CA 55.183 55.183 54.062 1.121 RESID 93 (N): CB 36.270 36.270 37.891 -1.621 RESID 93 (N): H 8.623 8.623 8.670 -0.047 RESID 94 (V): N 112.572 112.572 112.686 -0.114 RESID 94 (V): HA 5.100 5.100 4.677 0.423 RESID 94 (V): CA 56.702 56.702 58.328 -1.626 RESID 94 (V): CB 34.101 34.101 34.038 0.063 RESID 94 (V): H 6.953 6.953 7.640 -0.687 RESID 95 (P): HA 4.885 4.885 5.002 -0.117 RESID 95 (P): C 176.117 176.117 175.767 0.350 RESID 95 (P): CA 61.249 61.249 61.902 -0.653 RESID 95 (P): CB 30.763 30.763 32.149 -1.386 RESID 96 (V): N 113.170 113.170 121.265 -8.095 RESID 96 (V): HA 4.724 4.724 4.530 0.194 RESID 96 (V): C 173.693 173.693 175.460 -1.767 RESID 96 (V): CA 58.947 58.947 61.091 -2.144 RESID 96 (V): CB 37.392 37.392 36.295 1.097 RESID 96 (V): H 8.228 8.228 9.072 -0.844 RESID 97 (V): N 122.149 122.149 126.171 -4.022 RESID 97 (V): HA 4.662 4.662 4.068 0.594 RESID 97 (V): C 174.817 174.817 174.644 0.173 RESID 97 (V): CA 63.524 63.524 63.849 -0.325 RESID 97 (V): CB 31.364 31.364 31.153 0.211 RESID 97 (V): H 8.900 8.900 8.606 0.294 RESID 98 (L): N 129.879 129.879 129.313 0.566 RESID 98 (L): HA 5.052 5.052 4.963 0.089 RESID 98 (L): CA 52.739 52.739 51.540 1.199 RESID 98 (L): CB 46.171 46.171 45.053 1.118 RESID 98 (L): H 9.327 9.327 9.002 0.325 RESID 99 (P): HA 4.774 4.774 4.830 -0.056 RESID 99 (P): CA 61.511 61.511 60.969 0.542 RESID 99 (P): CB 30.469 30.469 31.065 -0.596 RESID 100 (P): HA 3.943 3.943 4.711 -0.768 RESID 100 (P): C 177.238 177.238 175.720 1.518 RESID 100 (P): CA 63.927 63.927 63.303 0.624 RESID 100 (P): CB 32.376 32.376 32.436 -0.060 RESID 101 (N): N 118.409 118.409 122.284 -3.875 RESID 101 (N): HA 4.476 4.476 4.635 -0.159 RESID 101 (N): C 170.708 170.708 174.359 -3.651 RESID 101 (N): CA 53.024 53.024 53.900 -0.876 RESID 101 (N): CB 37.551 37.551 39.247 -1.696 RESID 101 (N): H 6.971 6.971 8.769 -1.798 RESID 102 (N): N 112.776 112.776 116.959 -4.183 RESID 102 (N): HA 3.787 3.787 4.697 -0.910 RESID 102 (N): C 173.806 173.806 173.495 0.311 RESID 102 (N): CA 54.087 54.087 53.065 1.022 RESID 102 (N): CB 37.185 37.185 40.093 -2.908 RESID 102 (N): H 7.970 7.970 7.829 0.141 RESID 103 (Y): N 119.975 119.975 121.061 -1.086 RESID 103 (Y): HA 4.543 4.543 4.248 0.295 RESID 103 (Y): C 175.661 175.661 174.863 0.798 RESID 103 (Y): CA 57.839 57.839 58.074 -0.235 RESID 103 (Y): CB 38.096 38.096 37.758 0.338 RESID 103 (Y): H 7.765 7.765 7.465 0.300 RESID 104 (V): N 115.353 115.353 116.615 -1.262 RESID 104 (V): HA 5.177 5.177 4.704 0.473 RESID 104 (V): C 172.244 172.244 174.070 -1.826 RESID 104 (V): CA 57.607 57.607 59.148 -1.541 RESID 104 (V): CB 35.973 35.973 34.788 1.185 RESID 104 (V): H 7.325 7.325 7.679 -0.354 RESID 105 (W): N 118.723 118.723 119.856 -1.133 RESID 105 (W): HA 4.827 4.827 5.004 -0.177 RESID 105 (W): C 175.772 175.772 175.259 0.513 RESID 105 (W): CA 54.765 54.765 55.754 -0.989 RESID 105 (W): CB 32.498 32.498 33.292 -0.794 RESID 105 (W): H 8.835 8.835 8.855 -0.020 RESID 106 (T): N 121.468 121.468 117.030 4.438 RESID 106 (T): HA 4.883 4.883 5.314 -0.431 RESID 106 (T): C 174.459 174.459 173.909 0.550 RESID 106 (T): CA 62.125 62.125 62.102 0.022 RESID 106 (T): CB 69.467 69.467 70.656 -1.189 RESID 106 (T): H 9.571 9.571 9.103 0.468 RESID 107 (L): N 127.098 127.098 129.299 -2.201 RESID 107 (L): HA 4.822 4.822 4.902 -0.080 RESID 107 (L): C 175.229 175.229 175.963 -0.734 RESID 107 (L): CA 53.582 53.582 53.321 0.261 RESID 107 (L): CB 41.399 41.399 41.178 0.221 RESID 107 (L): H 7.619 7.619 8.315 -0.696 RESID 108 (T): N 119.647 119.647 118.419 1.228 RESID 108 (T): HA 4.386 4.386 4.279 0.107 RESID 108 (T): C 173.286 173.286 173.296 -0.010 RESID 108 (T): CA 62.217 62.217 63.736 -1.519 RESID 108 (T): CB 70.076 70.076 69.539 0.537 RESID 108 (T): H 8.068 8.068 7.760 0.308 RESID 109 (L): N 130.409 130.409 128.241 2.168 RESID 109 (L): HA 3.510 3.510 4.644 -1.134 RESID 109 (L): C 175.179 175.179 175.822 -0.643 RESID 109 (L): CA 55.277 55.277 53.138 2.139 RESID 109 (L): CB 40.598 40.598 45.062 -4.464 RESID 109 (L): H 8.900 8.900 8.430 0.470 RESID 110 (T): N 120.205 120.205 114.712 5.493 RESID 110 (T): HA 4.894 4.894 4.629 0.265 RESID 110 (T): C 176.376 176.376 175.571 0.805 RESID 110 (T): CA 60.103 60.103 60.334 -0.231 RESID 110 (T): CB 72.953 72.953 71.390 1.563 RESID 110 (T): H 7.665 7.665 8.469 -0.804 RESID 111 (S): N 117.022 117.022 117.691 -0.669 RESID 111 (S): HA 4.190 4.190 4.346 -0.156 RESID 111 (S): C 174.720 174.720 174.813 -0.093 RESID 111 (S): CA 60.745 60.745 59.993 0.752 RESID 111 (S): CB 62.659 62.659 62.759 -0.100 RESID 111 (S): H 9.133 9.133 8.819 0.314 RESID 112 (G): N 107.314 107.314 104.885 2.429 RESID 112 (G): C 172.942 172.942 172.580 0.362 RESID 112 (G): CA 44.142 44.142 44.925 -0.783 RESID 112 (G): H 8.239 8.239 7.337 0.902 RESID 113 (G): N 105.588 105.588 106.717 -1.129 RESID 113 (G): C 175.795 175.795 171.425 4.370 RESID 113 (G): CA 42.724 42.724 45.663 -2.939 RESID 113 (G): H 7.433 7.433 7.338 0.095 RESID 114 (Y): N 121.585 121.585 117.639 3.946 RESID 114 (Y): HA 4.842 4.842 5.552 -0.710 RESID 114 (Y): C 175.587 175.587 174.668 0.919 RESID 114 (Y): CA 61.238 61.238 56.342 4.896 RESID 114 (Y): CB 38.793 38.793 43.089 -4.296 RESID 114 (Y): H 9.691 9.691 8.706 0.985 RESID 115 (N): N 123.303 123.303 117.132 6.171 RESID 115 (N): HA 5.075 5.075 5.274 -0.199 RESID 115 (N): C 174.239 174.239 173.119 1.120 RESID 115 (N): CA 51.065 51.065 52.781 -1.716 RESID 115 (N): CB 40.542 40.542 43.314 -2.772 RESID 115 (N): H 9.363 9.363 9.127 0.236 RESID 116 (I): N 130.562 130.562 120.867 9.695 RESID 116 (I): HA 4.236 4.236 4.602 -0.366 RESID 116 (I): C 173.936 173.936 174.096 -0.160 RESID 116 (I): CA 62.066 62.066 60.100 1.966 RESID 116 (I): CB 37.326 37.326 38.385 -1.059 RESID 116 (I): H 9.468 9.468 8.433 1.035 RESID 117 (Q): N 121.811 121.811 125.458 -3.647 RESID 117 (Q): HA 5.870 5.870 4.961 0.909 RESID 117 (Q): C 177.747 177.747 174.280 3.467 RESID 117 (Q): CA 53.156 53.156 53.636 -0.480 RESID 117 (Q): CB 37.420 37.420 33.364 4.056 RESID 117 (Q): H 8.836 8.836 8.734 0.102 RESID 118 (D): N 116.489 116.489 118.236 -1.747 RESID 118 (D): HA 4.827 4.827 4.890 -0.063 RESID 118 (D): C 178.434 178.434 177.331 1.103 RESID 118 (D): CA 54.701 54.701 51.707 2.994 RESID 118 (D): CB 39.993 39.993 43.037 -3.044 RESID 118 (D): H 9.492 9.492 8.214 1.278 RESID 119 (G): N 113.761 113.761 106.111 7.650 RESID 119 (G): C 174.130 174.130 175.499 -1.369 RESID 119 (G): CA 46.711 46.711 47.082 -0.371 RESID 119 (G): H 10.193 10.193 8.798 1.395 RESID 120 (K): N 114.165 114.165 119.905 -5.740 RESID 120 (K): HA 4.346 4.346 4.276 0.070 RESID 120 (K): C 175.032 175.032 176.502 -1.470 RESID 120 (K): CA 55.737 55.737 56.486 -0.749 RESID 120 (K): CB 32.698 32.698 33.081 -0.383 RESID 120 (K): H 6.552 6.552 7.748 -1.196 RESID 121 (R): N 116.377 116.377 113.655 2.722 RESID 121 (R): HA 3.562 3.562 4.039 -0.477 RESID 121 (R): C 175.048 175.048 176.706 -1.658 RESID 121 (R): CA 58.164 58.164 57.408 0.756 RESID 121 (R): CB 26.672 26.672 27.053 -0.381 RESID 121 (R): H 7.608 7.608 8.057 -0.449 RESID 122 (T): N 113.874 113.874 107.417 6.457 RESID 122 (T): HA 4.518 4.518 4.328 0.190 RESID 122 (T): C 175.283 175.283 174.199 1.084 RESID 122 (T): CA 62.744 62.744 63.599 -0.855 RESID 122 (T): CB 71.739 71.739 69.722 2.017 RESID 122 (T): H 11.293 11.293 8.125 3.168 RESID 123 (V): N 118.928 118.928 113.882 5.046 RESID 123 (V): HA 4.786 4.786 4.998 -0.212 RESID 123 (V): C 174.592 174.592 173.503 1.089 RESID 123 (V): CA 60.369 60.369 60.358 0.011 RESID 123 (V): CB 37.229 37.229 35.206 2.023 RESID 123 (V): H 8.265 8.265 7.480 0.785 RESID 124 (S): N 112.714 112.714 114.031 -1.317 RESID 124 (S): HA 5.812 5.812 5.178 0.634 RESID 124 (S): C 175.334 175.334 173.504 1.830 RESID 124 (S): CA 57.979 57.979 56.692 1.287 RESID 124 (S): CB 67.321 67.321 65.639 1.682 RESID 124 (S): H 9.127 9.127 8.700 0.427 RESID 125 (W): N 125.209 125.209 124.087 1.122 RESID 125 (W): HA 5.627 5.627 5.150 0.477 RESID 125 (W): C 178.008 178.008 177.372 0.636 RESID 125 (W): CA 55.392 55.392 56.393 -1.001 RESID 125 (W): CB 29.926 29.926 28.998 0.928 RESID 125 (W): H 8.887 8.887 8.637 0.250 RESID 126 (S): N 119.520 119.520 115.793 3.727 RESID 126 (S): HA 5.432 5.432 5.481 -0.049 RESID 126 (S): C 171.577 171.577 173.137 -1.560 RESID 126 (S): CA 58.607 58.607 57.136 1.472 RESID 126 (S): CB 66.261 66.261 66.630 -0.369 RESID 126 (S): H 9.869 9.869 9.312 0.557 RESID 127 (L): N 113.677 113.677 118.042 -4.365 RESID 127 (L): HA 5.130 5.130 4.652 0.478 RESID 127 (L): C 176.487 176.487 175.731 0.756 RESID 127 (L): CA 52.512 52.512 52.952 -0.440 RESID 127 (L): CB 43.580 43.580 44.821 -1.241 RESID 127 (L): H 6.534 6.534 8.556 -2.022 RESID 128 (N): N 121.694 121.694 116.987 4.707 RESID 128 (N): HA 4.660 4.660 4.799 -0.139 RESID 128 (N): C 175.425 175.425 175.169 0.256 RESID 128 (N): CA 55.952 55.952 53.934 2.018 RESID 128 (N): CB 39.232 39.232 41.020 -1.788 RESID 128 (N): H 8.680 8.680 9.119 -0.439 RESID 129 (N): N 118.808 118.808 117.060 1.748 RESID 129 (N): HA 4.986 4.986 4.847 0.139 RESID 129 (N): C 175.767 175.767 174.715 1.052 RESID 129 (N): CA 54.061 54.061 53.238 0.823 RESID 129 (N): CB 41.171 41.171 40.790 0.381 RESID 129 (N): H 10.684 10.684 8.663 2.021 RESID 130 (A): N 127.747 127.747 122.205 5.542 RESID 130 (A): HA 3.556 3.556 3.907 -0.351 RESID 130 (A): C 172.520 172.520 175.703 -3.183 RESID 130 (A): CA 52.587 52.587 53.322 -0.735 RESID 130 (A): CB 16.178 16.178 17.135 -0.957 RESID 130 (A): H 10.346 10.346 8.063 2.283 RESID 131 (T): N 105.530 105.530 109.381 -3.851 RESID 131 (T): HA 4.446 4.446 4.567 -0.121 RESID 131 (T): C 173.606 173.606 173.490 0.116 RESID 131 (T): CA 58.311 58.311 59.554 -1.243 RESID 131 (T): CB 71.614 71.614 71.570 0.044 RESID 131 (T): H 7.048 7.048 7.302 -0.254 RESID 132 (A): N 121.772 121.772 123.359 -1.587 RESID 132 (A): HA 3.730 3.730 4.215 -0.485 RESID 132 (A): C 178.759 178.759 178.908 -0.149 RESID 132 (A): CA 54.238 54.238 52.645 1.593 RESID 132 (A): CB 18.371 18.371 18.534 -0.163 RESID 132 (A): H 8.932 8.932 8.439 0.493 RESID 133 (G): N 113.923 113.923 110.655 3.268 RESID 133 (G): C 173.425 173.425 174.199 -0.774 RESID 133 (G): CA 45.223 45.223 44.957 0.266 RESID 133 (G): H 8.961 8.961 8.867 0.094 RESID 134 (E): N 123.206 123.206 121.330 1.876 RESID 134 (E): HA 3.954 3.954 4.346 -0.392 RESID 134 (E): C 176.144 176.144 175.676 0.468 RESID 134 (E): CA 57.261 57.261 55.692 1.569 RESID 134 (E): CB 31.079 31.079 31.089 -0.010 RESID 134 (E): H 7.582 7.582 7.573 0.009 RESID 135 (E): N 121.970 121.970 127.082 -5.112 RESID 135 (E): HA 4.319 4.319 4.426 -0.107 RESID 135 (E): C 175.674 175.674 177.149 -1.475 RESID 135 (E): CA 55.936 55.936 56.289 -0.353 RESID 135 (E): CB 28.741 28.741 30.417 -1.676 RESID 135 (E): H 8.257 8.257 8.624 -0.367 RESID 136 (V): N 123.620 123.620 122.743 0.877 RESID 136 (V): HA 3.692 3.692 4.174 -0.482 RESID 136 (V): C 173.701 173.701 175.121 -1.420 RESID 136 (V): CA 63.687 63.687 62.272 1.415 RESID 136 (V): CB 31.940 31.940 32.535 -0.595 RESID 136 (V): H 7.217 7.217 8.084 -0.867 RESID 137 (S): N 118.884 118.884 117.288 1.596 RESID 137 (S): HA 4.893 4.893 4.823 0.070 RESID 137 (S): C 173.718 173.718 172.872 0.846 RESID 137 (S): CA 57.808 57.808 56.093 1.715 RESID 137 (S): CB 64.943 64.943 65.366 -0.423 RESID 137 (S): H 8.474 8.474 8.697 -0.223 RESID 138 (I): N 124.104 124.104 120.827 3.277 RESID 138 (I): HA 4.133 4.133 5.094 -0.961 RESID 138 (I): C 176.077 176.077 175.374 0.703 RESID 138 (I): CA 61.039 61.039 60.064 0.975 RESID 138 (I): CB 38.718 38.718 41.331 -2.614 RESID 138 (I): H 7.932 7.932 8.086 -0.154 RESID 139 (G): N 115.613 115.613 112.982 2.631 RESID 139 (G): C 171.871 171.871 172.189 -0.318 RESID 139 (G): CA 47.216 47.216 45.418 1.798 RESID 139 (G): H 8.505 8.505 8.623 -0.118 RESID 140 (A): N 128.898 128.898 122.779 6.119 RESID 140 (A): HA 4.372 4.372 4.381 -0.009 RESID 140 (A): C 177.939 177.939 177.842 0.097 RESID 140 (A): CA 52.665 52.665 52.263 0.403 RESID 140 (A): CB 19.190 19.190 19.419 -0.229 RESID 140 (A): H 8.520 8.520 8.340 0.180 RESID 141 (D): N 120.771 120.771 119.518 1.253 RESID 141 (D): HA 4.580 4.580 4.405 0.175 RESID 141 (D): C 175.295 175.295 174.984 0.311 RESID 141 (D): CA 53.658 53.658 54.339 -0.681 RESID 141 (D): CB 40.514 40.514 41.208 -0.694 RESID 141 (D): H 8.516 8.516 8.360 0.156 RESID 142 (A): N 125.510 125.510 122.473 3.037 RESID 142 (A): HA 4.488 4.488 4.550 -0.062 RESID 142 (A): C 177.697 177.697 176.722 0.975 RESID 142 (A): CA 51.905 51.905 51.565 0.340 RESID 142 (A): CB 21.518 21.518 22.138 -0.620 RESID 142 (A): H 7.859 7.859 8.389 -0.530 RESID 143 (T): N 118.345 118.345 114.020 4.325 RESID 143 (T): HA 3.700 3.700 4.401 -0.701 RESID 143 (T): C 175.422 175.422 175.038 0.384 RESID 143 (T): CA 64.609 64.609 63.388 1.221 RESID 143 (T): CB 69.243 69.243 69.597 -0.354 RESID 143 (T): H 8.256 8.256 8.805 -0.549 RESID 144 (F): N 118.570 118.570 116.631 1.939 RESID 144 (F): HA 4.318 4.318 4.966 -0.648 RESID 144 (F): C 176.217 176.217 174.279 1.938 RESID 144 (F): CA 61.381 61.381 57.470 3.911 RESID 144 (F): CB 39.462 39.462 39.717 -0.255 RESID 144 (F): H 8.717 8.717 7.859 0.858 RESID 145 (S): N 113.661 113.661 112.590 1.071 RESID 145 (S): HA 4.850 4.850 4.254 0.596 RESID 145 (S): C 176.622 176.622 173.083 3.539 RESID 145 (S): CA 59.453 59.453 57.393 2.060 RESID 145 (S): CB 62.390 62.390 64.847 -2.457 RESID 145 (S): H 8.676 8.676 7.460 1.216 RESID 146 (G): N 109.232 109.232 108.444 0.788 RESID 146 (G): C 174.279 174.279 172.571 1.708 RESID 146 (G): CA 44.879 44.879 45.191 -0.312 RESID 146 (G): H 7.458 7.458 8.087 -0.629 RESID 147 (R): N 123.018 123.018 118.340 4.678 RESID 147 (R): HA 5.432 5.432 4.866 0.566 RESID 147 (R): C 173.815 173.815 174.248 -0.433 RESID 147 (R): CA 52.273 52.273 54.860 -2.587 RESID 147 (R): CB 32.740 32.740 33.869 -1.129 RESID 147 (R): H 7.569 7.569 7.374 0.195 RESID 148 (W): N 118.416 118.416 120.395 -1.979 RESID 148 (W): HA 4.831 4.831 5.191 -0.360 RESID 148 (W): C 174.346 174.346 174.585 -0.239 RESID 148 (W): CA 55.649 55.649 56.848 -1.199 RESID 148 (W): CB 31.991 31.991 33.143 -1.152 RESID 148 (W): H 8.710 8.710 9.262 -0.552 RESID 149 (V): N 125.860 125.860 117.924 7.936 RESID 149 (V): HA 4.119 4.119 4.499 -0.380 RESID 149 (V): C 173.558 173.558 173.946 -0.388 RESID 149 (V): CA 61.708 61.708 61.171 0.537 RESID 149 (V): CB 32.459 32.459 35.572 -3.113 RESID 149 (V): H 9.694 9.694 9.052 0.642 RESID 150 (I): N 125.094 125.094 123.470 1.624 RESID 150 (I): HA 4.834 4.834 5.010 -0.176 RESID 150 (I): C 175.551 175.551 174.958 0.593 RESID 150 (I): CA 60.985 60.985 59.277 1.708 RESID 150 (I): CB 38.754 38.754 41.816 -3.062 RESID 150 (I): H 7.745 7.745 8.351 -0.606 RESID 151 (E): N 126.812 126.812 124.097 2.715 RESID 151 (E): HA 4.865 4.865 4.908 -0.043 RESID 151 (E): C 174.295 174.295 174.456 -0.161 RESID 151 (E): CA 54.687 54.687 53.939 0.748 RESID 151 (E): CB 33.871 33.871 35.036 -1.165 RESID 151 (E): H 8.929 8.929 8.943 -0.014 RESID 152 (K): N 126.748 126.748 122.950 3.798 RESID 152 (K): HA 3.836 3.836 4.006 -0.170 RESID 152 (K): C 176.297 176.297 175.788 0.509 RESID 152 (K): CA 57.492 57.492 54.816 2.676 RESID 152 (K): CB 33.304 33.304 33.180 0.124 RESID 152 (K): H 8.661 8.661 8.436 0.225 N HA C CA CB H RESID 3 (H): -0.348 ----- ----- -3.293 -1.205 -0.354 RESID 4 (H): 3.295 -0.150 ----- -0.640 -2.872 0.672 RESID 6 (H): ----- ----- ----- ----- -2.700 ----- RESID 10 (H): ----- ----- 1.338 -0.057 -2.724 ----- RESID 11 (S): 5.031 -0.194 0.959 0.682 -1.193 0.847 RESID 12 (G): 3.923 ----- -0.098 -0.360 ----- 0.097 RESID 13 (D): 0.229 -0.096 0.754 0.635 -1.117 0.032 RESID 14 (S): 2.954 0.005 ----- 0.811 -0.731 0.333 RESID 15 (P): ----- 0.046 0.231 -0.123 -0.092 ----- RESID 16 (A): 1.006 -0.495 1.347 0.039 -0.858 -0.485 RESID 17 (V): 5.095 -0.496 1.683 0.757 -0.430 0.454 RESID 18 (T): 3.328 -0.254 1.342 0.332 0.049 0.034 RESID 19 (L): 3.477 -0.386 -0.542 1.589 -0.687 -0.258 RESID 20 (S): -0.362 0.010 0.404 -0.519 -0.108 -0.213 RESID 21 (A): 1.003 -0.085 0.373 1.306 0.592 0.353 RESID 22 (G): -2.812 ----- -1.731 -0.347 ----- -0.221 RESID 23 (N): 0.419 0.167 0.471 -1.406 -1.489 -0.496 RESID 24 (Y): 0.575 -0.147 1.241 1.051 0.077 0.889 RESID 25 (I): 2.733 0.055 0.986 0.989 -0.712 -0.025 RESID 26 (I): 1.957 -0.154 -0.041 0.370 0.474 0.551 RESID 27 (Y): -2.791 0.593 0.177 -0.642 0.541 0.247 RESID 28 (N): 2.623 -0.619 -2.215 2.691 2.792 -0.353 RESID 29 (R): 0.289 -0.508 -2.750 2.393 0.755 -0.495 RESID 30 (V): 1.318 -0.136 0.292 0.351 -2.342 1.517 RESID 31 (L): 8.899 0.462 3.488 -2.319 4.687 0.568 RESID 32 (S): 4.587 0.309 ----- 0.935 -2.414 1.360 RESID 33 (P): ----- -0.500 -2.318 0.217 -3.091 ----- RESID 34 (R): -8.439 0.269 -0.512 -1.661 0.397 -0.660 RESID 35 (G): 4.815 ----- -0.740 2.022 ----- 0.558 RESID 36 (E): -1.786 -0.231 1.428 0.942 -2.970 -0.036 RESID 37 (K): 3.294 0.272 0.076 -0.349 0.839 0.138 RESID 38 (L): 3.023 -0.682 -0.463 -0.869 -3.041 1.714 RESID 39 (A): -1.859 -0.171 3.192 0.856 -0.687 -0.500 RESID 40 (L): 3.138 -0.258 1.871 1.033 0.835 0.840 RESID 41 (T): 0.850 -0.291 -1.074 1.876 0.598 0.735 RESID 42 (Y): 1.719 0.612 ----- -4.288 -0.374 0.487 RESID 43 (P): ----- 0.085 ----- 0.091 -0.209 ----- RESID 44 (G): ----- ----- -1.976 1.007 ----- ----- RESID 45 (R): -3.284 -0.123 1.213 -0.027 1.843 -0.876 RESID 46 (Q): -0.368 0.070 0.644 1.444 1.029 0.441 RESID 47 (R): -6.626 -0.476 -0.620 1.688 -0.610 1.171 RESID 48 (T): 4.464 0.058 ----- 1.653 1.050 0.477 RESID 49 (P): ----- -0.494 -1.401 1.748 0.642 ----- RESID 50 (V): 2.218 -0.110 -1.706 0.993 0.303 0.257 RESID 51 (T): -1.318 -0.034 1.385 -0.239 0.586 -1.135 RESID 52 (V): -7.968 0.129 1.622 -1.417 -0.245 -0.143 RESID 53 (S): -3.718 ----- ----- ----- -1.045 -0.151 RESID 54 (P): ----- 0.237 1.407 0.039 -0.295 ----- RESID 55 (L): 3.803 0.275 1.573 0.567 1.603 0.370 RESID 56 (D): -0.486 -0.040 0.298 -0.443 -1.995 0.078 RESID 57 (G): -0.273 ----- -0.605 0.088 ----- -0.406 RESID 58 (S): -0.086 -0.125 1.573 0.681 0.628 -0.241 RESID 59 (S): 3.424 0.019 0.955 0.497 -0.424 0.212 RESID 60 (E): 0.577 0.233 -0.240 0.805 -0.816 -0.115 RESID 61 (Q): 2.354 0.096 -2.640 -0.809 -3.558 -0.405 RESID 62 (A): -0.681 0.643 0.944 -0.996 0.292 -0.261 RESID 63 (W): 3.382 -0.556 -1.368 -0.081 -1.590 0.605 RESID 64 (I): 7.652 -0.655 2.783 1.434 -1.408 1.022 RESID 65 (L): 10.006 -0.044 0.826 0.943 -3.031 0.314 RESID 66 (R): -0.834 -0.058 -0.735 1.105 -0.657 -0.125 RESID 67 (S): -1.795 -0.542 0.707 0.413 0.870 -0.394 RESID 68 (Y): 6.917 0.356 -0.954 -1.458 0.169 0.281 RESID 69 (D): 3.221 -0.199 1.709 0.054 -1.475 -0.717 RESID 70 (S): 10.633 -0.230 1.306 2.251 -2.175 0.489 RESID 71 (N): -2.284 -0.105 -0.030 0.263 -0.033 -0.542 RESID 72 (S): -0.493 -0.138 0.574 0.190 -0.519 -0.384 RESID 73 (N): -1.156 0.106 0.387 0.580 -0.754 -0.049 RESID 74 (T): -4.100 0.188 3.400 -1.651 2.027 0.278 RESID 75 (W): 2.346 -0.474 0.564 1.494 -0.960 0.024 RESID 76 (T): -1.217 0.200 1.341 0.044 -0.426 0.689 RESID 77 (I): -1.227 -0.193 1.451 1.457 -0.684 0.189 RESID 78 (S): 1.585 0.341 ----- 0.384 -0.488 0.498 RESID 79 (P): ----- -0.387 0.758 0.705 -1.814 ----- RESID 80 (V): -1.280 -0.126 0.316 0.939 0.297 -1.137 RESID 81 (G): -2.708 ----- 0.544 -0.674 ----- 1.301 RESID 82 (S): -3.651 -0.143 ----- 0.587 -1.331 -0.263 RESID 83 (P): ----- -0.137 -0.595 0.721 1.089 ----- RESID 84 (N): 3.304 0.383 1.140 -0.965 0.759 -0.036 RESID 85 (S): 1.943 -0.487 0.554 2.099 -1.961 0.201 RESID 86 (Q): -0.764 0.034 4.664 -0.620 0.896 0.189 RESID 87 (I): -4.362 0.063 -0.043 1.325 0.257 -0.098 RESID 88 (G): 4.142 ----- -2.055 -0.882 ----- 0.894 RESID 89 (W): 4.881 -0.435 -0.883 -1.343 -0.386 1.515 RESID 90 (G): 8.907 ----- 0.804 0.087 ----- 0.388 RESID 91 (A): 2.874 0.510 0.935 0.275 0.406 0.538 RESID 92 (G): 3.180 ----- 0.280 0.999 ----- 0.407 RESID 93 (N): -1.622 -0.538 -0.766 1.121 -1.621 -0.047 RESID 94 (V): -0.114 0.423 ----- -1.626 0.063 -0.687 RESID 95 (P): ----- -0.117 0.350 -0.653 -1.386 ----- RESID 96 (V): -8.095 0.194 -1.767 -2.144 1.097 -0.844 RESID 97 (V): -4.022 0.594 0.173 -0.325 0.211 0.294 RESID 98 (L): 0.566 0.089 ----- 1.199 1.118 0.325 RESID 99 (P): ----- -0.056 ----- 0.542 -0.596 ----- RESID 100 (P): ----- -0.768 1.518 0.624 -0.060 ----- RESID 101 (N): -3.875 -0.159 -3.651 -0.876 -1.696 -1.798 RESID 102 (N): -4.183 -0.910 0.311 1.022 -2.908 0.141 RESID 103 (Y): -1.086 0.295 0.798 -0.235 0.338 0.300 RESID 104 (V): -1.262 0.473 -1.826 -1.541 1.185 -0.354 RESID 105 (W): -1.133 -0.177 0.513 -0.989 -0.794 -0.020 RESID 106 (T): 4.438 -0.431 0.550 0.022 -1.189 0.468 RESID 107 (L): -2.201 -0.080 -0.734 0.261 0.221 -0.696 RESID 108 (T): 1.228 0.107 -0.010 -1.519 0.537 0.308 RESID 109 (L): 2.168 -1.134 -0.643 2.139 -4.464 0.470 RESID 110 (T): 5.493 0.265 0.805 -0.231 1.563 -0.804 RESID 111 (S): -0.669 -0.156 -0.093 0.752 -0.100 0.314 RESID 112 (G): 2.429 ----- 0.362 -0.783 ----- 0.902 RESID 113 (G): -1.129 ----- 4.370 -2.939 ----- 0.095 RESID 114 (Y): 3.946 -0.710 0.919 4.896 -4.296 0.985 RESID 115 (N): 6.171 -0.199 1.120 -1.716 -2.772 0.236 RESID 116 (I): 9.695 -0.366 -0.160 1.966 -1.059 1.035 RESID 117 (Q): -3.647 0.909 3.467 -0.480 4.056 0.102 RESID 118 (D): -1.747 -0.063 1.103 2.994 -3.044 1.278 RESID 119 (G): 7.650 ----- -1.369 -0.371 ----- 1.395 RESID 120 (K): -5.740 0.070 -1.470 -0.749 -0.383 -1.196 RESID 121 (R): 2.722 -0.477 -1.658 0.756 -0.381 -0.449 RESID 122 (T): 6.457 0.190 1.084 -0.855 2.017 3.168 RESID 123 (V): 5.046 -0.212 1.089 0.011 2.023 0.785 RESID 124 (S): -1.317 0.634 1.830 1.287 1.682 0.427 RESID 125 (W): 1.122 0.477 0.636 -1.001 0.928 0.250 RESID 126 (S): 3.727 -0.049 -1.560 1.472 -0.369 0.557 RESID 127 (L): -4.365 0.478 0.756 -0.440 -1.241 -2.022 RESID 128 (N): 4.707 -0.139 0.256 2.018 -1.788 -0.439 RESID 129 (N): 1.748 0.139 1.052 0.823 0.381 2.021 RESID 130 (A): 5.542 -0.351 -3.183 -0.735 -0.957 2.283 RESID 131 (T): -3.851 -0.121 0.116 -1.243 0.044 -0.254 RESID 132 (A): -1.587 -0.485 -0.149 1.593 -0.163 0.493 RESID 133 (G): 3.268 ----- -0.774 0.266 ----- 0.094 RESID 134 (E): 1.876 -0.392 0.468 1.569 -0.010 0.009 RESID 135 (E): -5.112 -0.107 -1.475 -0.353 -1.676 -0.367 RESID 136 (V): 0.877 -0.482 -1.420 1.415 -0.595 -0.867 RESID 137 (S): 1.596 0.070 0.846 1.715 -0.423 -0.223 RESID 138 (I): 3.277 -0.961 0.703 0.975 -2.614 -0.154 RESID 139 (G): 2.631 ----- -0.318 1.798 ----- -0.118 RESID 140 (A): 6.119 -0.009 0.097 0.403 -0.229 0.180 RESID 141 (D): 1.253 0.175 0.311 -0.681 -0.694 0.156 RESID 142 (A): 3.037 -0.062 0.975 0.340 -0.620 -0.530 RESID 143 (T): 4.325 -0.701 0.384 1.221 -0.354 -0.549 RESID 144 (F): 1.939 -0.648 1.938 3.911 -0.255 0.858 RESID 145 (S): 1.071 0.596 3.539 2.060 -2.457 1.216 RESID 146 (G): 0.788 ----- 1.708 -0.312 ----- -0.629 RESID 147 (R): 4.678 0.566 -0.433 -2.587 -1.129 0.195 RESID 148 (W): -1.979 -0.360 -0.239 -1.199 -1.152 -0.552 RESID 149 (V): 7.936 -0.380 -0.388 0.537 -3.113 0.642 RESID 150 (I): 1.624 -0.176 0.593 1.708 -3.062 -0.606 RESID 151 (E): 2.715 -0.043 -0.161 0.748 -1.165 -0.014 RESID 152 (K): 3.798 -0.170 0.509 2.676 0.124 0.225 DATA CS_STAT_INFO N RMS: 3.898 ppm Count: 134 Average Difference: -1.227 +/- 3.713 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 159 Average Difference: 0.064 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 1.442 ppm Count: 133 Average Difference: -0.314 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.360 ppm Count: 145 Average Difference: -0.301 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.587 ppm Count: 131 Average Difference: 0.508 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.747 ppm Count: 134 Average Difference: -0.157 +/- 0.733 ppm