For BMRB entry 19079: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.661 -0.301 RESID 2 (P): C 178.185 178.185 176.166 2.019 RESID 2 (P): CA 65.722 65.722 63.164 2.558 RESID 2 (P): CB 33.078 33.078 31.949 1.129 RESID 3 (S): N 112.403 112.403 117.510 -5.107 RESID 3 (S): HA 3.136 3.136 4.562 -1.426 RESID 3 (S): C 172.101 172.101 173.434 -1.333 RESID 3 (S): CA 57.421 57.421 57.894 -0.473 RESID 3 (S): CB 62.812 62.812 63.807 -0.995 RESID 3 (S): H 8.494 8.494 8.479 0.015 RESID 4 (D): N 119.024 119.024 121.753 -2.729 RESID 4 (D): HA 4.438 4.438 4.696 -0.258 RESID 4 (D): C 177.371 177.371 174.865 2.506 RESID 4 (D): CA 54.800 54.800 53.402 1.398 RESID 4 (D): CB 41.495 41.495 39.821 1.674 RESID 4 (D): H 6.841 6.841 8.172 -1.331 RESID 5 (L): N 129.426 129.426 122.691 6.735 RESID 5 (L): HA 4.526 4.526 4.146 0.380 RESID 5 (L): C 176.246 176.246 175.642 0.604 RESID 5 (L): CA 54.010 54.010 54.373 -0.363 RESID 5 (L): CB 40.690 40.690 44.678 -3.988 RESID 5 (L): H 8.781 8.781 7.776 1.005 RESID 6 (F): HA 4.842 4.842 4.590 0.252 RESID 6 (F): C 174.584 174.584 175.647 -1.063 RESID 6 (F): CA 56.782 56.782 56.670 0.112 RESID 6 (F): CB 39.576 39.576 39.123 0.452 RESID 7 (V): N 118.923 118.923 118.965 -0.042 RESID 7 (V): HA 4.528 4.528 4.127 0.401 RESID 7 (V): C 173.989 173.989 174.197 -0.208 RESID 7 (V): CA 61.571 61.571 61.132 0.439 RESID 7 (V): CB 34.826 34.826 33.137 1.689 RESID 7 (V): H 8.586 8.586 8.472 0.114 RESID 8 (H): N 132.990 132.990 125.595 7.395 RESID 8 (H): HA 5.997 5.997 5.314 0.683 RESID 8 (H): C 174.184 174.184 175.203 -1.019 RESID 8 (H): CA 53.113 53.113 54.233 -1.120 RESID 8 (H): CB 33.889 33.889 31.929 1.960 RESID 8 (H): H 10.809 10.809 8.278 2.531 RESID 9 (T): N 118.112 118.112 117.393 0.719 RESID 9 (T): HA 5.343 5.343 4.824 0.519 RESID 9 (T): C 175.788 175.788 175.044 0.744 RESID 9 (T): CA 59.768 59.768 60.195 -0.427 RESID 9 (T): CB 70.673 70.673 69.745 0.928 RESID 9 (T): H 9.512 9.512 8.930 0.582 RESID 10 (E): N 117.927 117.927 126.253 -8.326 RESID 10 (E): HA 4.096 4.096 3.933 0.163 RESID 10 (E): C 176.321 176.321 176.346 -0.025 RESID 10 (E): CA 59.900 59.900 59.489 0.411 RESID 10 (E): CB 29.983 29.983 27.467 2.516 RESID 10 (E): H 8.812 8.812 9.190 -0.378 RESID 11 (Q): N 110.877 110.877 119.758 -8.881 RESID 11 (Q): HA 4.621 4.621 4.755 -0.134 RESID 11 (Q): C 175.391 175.391 173.895 1.496 RESID 11 (Q): CA 56.071 56.071 55.428 0.643 RESID 11 (Q): CB 31.963 31.963 31.693 0.270 RESID 11 (Q): H 7.797 7.797 8.384 -0.587 RESID 12 (A): N 122.143 122.143 122.989 -0.846 RESID 12 (A): HA 5.049 5.049 5.370 -0.321 RESID 12 (A): C 174.293 174.293 175.763 -1.470 RESID 12 (A): CA 51.943 51.943 50.056 1.887 RESID 12 (A): CB 23.177 23.177 21.608 1.569 RESID 12 (A): H 7.814 7.814 8.318 -0.504 RESID 13 (I): N 119.589 119.589 126.529 -6.940 RESID 13 (I): HA 5.399 5.399 4.927 0.472 RESID 13 (I): C 174.295 174.295 175.131 -0.836 RESID 13 (I): CA 60.102 60.102 60.103 -0.001 RESID 13 (I): CB 41.080 41.080 38.018 3.062 RESID 13 (I): H 9.206 9.206 8.327 0.879 RESID 14 (Y): N 127.337 127.337 129.931 -2.594 RESID 14 (Y): HA 4.853 4.853 5.492 -0.639 RESID 14 (Y): C 172.793 172.793 175.400 -2.607 RESID 14 (Y): CA 56.784 56.784 56.760 0.024 RESID 14 (Y): CB 39.797 39.797 39.395 0.403 RESID 14 (Y): H 9.794 9.794 9.165 0.629 RESID 15 (K): HA 4.372 4.372 4.705 -0.333 RESID 15 (K): CA 55.924 55.924 54.785 1.139 RESID 15 (K): CB 33.563 33.563 35.516 -1.953 RESID 15 (K): H 7.550 7.550 8.093 -0.543 RESID 16 (N): N 107.943 107.943 118.063 -10.120 RESID 16 (N): HA 5.098 5.098 5.104 -0.006 RESID 16 (N): C 176.475 176.475 176.769 -0.294 RESID 16 (N): CA 54.072 54.072 54.030 0.042 RESID 16 (N): CB 38.619 38.619 38.926 -0.307 RESID 16 (N): H 8.156 8.156 8.763 -0.607 RESID 17 (A): N 127.319 127.319 129.883 -2.564 RESID 17 (A): HA 3.608 3.608 4.385 -0.776 RESID 17 (A): C 180.081 180.081 178.835 1.246 RESID 17 (A): CA 54.282 54.282 54.808 -0.526 RESID 17 (A): CB 17.646 17.646 19.026 -1.380 RESID 17 (A): H 7.573 7.573 8.983 -1.410 RESID 18 (H): N 108.625 108.625 116.215 -7.590 RESID 18 (H): HA 4.504 4.504 4.529 -0.025 RESID 18 (H): C 174.182 174.182 176.072 -1.890 RESID 18 (H): CA 57.782 57.782 57.935 -0.153 RESID 18 (H): CB 26.798 26.798 29.766 -2.968 RESID 18 (H): H 8.118 8.118 8.570 -0.452 RESID 19 (L): N 117.682 117.682 119.148 -1.466 RESID 19 (L): HA 4.444 4.444 4.524 -0.080 RESID 19 (L): C 175.795 175.795 176.616 -0.821 RESID 19 (L): CA 53.309 53.309 55.164 -1.855 RESID 19 (L): CB 42.366 42.366 43.733 -1.367 RESID 19 (L): H 6.677 6.677 7.738 -1.061 RESID 20 (T): N 116.187 116.187 109.334 6.853 RESID 20 (T): HA 4.700 4.700 4.410 0.290 RESID 20 (T): C 171.105 171.105 174.799 -3.694 RESID 20 (T): CA 58.570 58.570 62.038 -3.468 RESID 20 (T): CB 69.724 69.724 70.476 -0.752 RESID 20 (T): H 7.399 7.399 7.537 -0.138 RESID 21 (T): N 114.194 114.194 119.542 -5.348 RESID 21 (T): HA 5.124 5.124 4.073 1.051 RESID 21 (T): CA 58.991 58.991 62.280 -3.289 RESID 21 (T): CB 71.564 71.564 68.533 3.031 RESID 21 (T): H 8.410 8.410 8.023 0.387 RESID 22 (P): HA 4.432 4.432 4.444 -0.012 RESID 22 (P): C 175.895 175.895 176.692 -0.797 RESID 22 (P): CA 63.390 63.390 62.352 1.038 RESID 22 (P): CB 32.203 32.203 32.319 -0.117 RESID 23 (N): N 119.233 119.233 117.649 1.584 RESID 23 (N): HA 5.032 5.032 4.528 0.504 RESID 23 (N): C 175.963 175.963 175.748 0.215 RESID 23 (N): CA 52.452 52.452 53.969 -1.518 RESID 23 (N): CB 41.420 41.420 39.067 2.353 RESID 23 (N): H 9.227 9.227 8.497 0.730 RESID 24 (D): N 119.074 119.074 118.661 0.413 RESID 24 (D): HA 4.417 4.417 4.676 -0.259 RESID 24 (D): C 176.983 176.983 176.162 0.821 RESID 24 (D): CA 56.942 56.942 54.444 2.498 RESID 24 (D): CB 40.266 40.266 40.163 0.103 RESID 24 (D): H 8.649 8.649 8.684 -0.035 RESID 25 (Q): N 116.580 116.580 117.020 -0.440 RESID 25 (Q): HA 4.425 4.425 4.434 -0.009 RESID 25 (Q): C 177.373 177.373 176.047 1.326 RESID 25 (Q): CA 55.419 55.419 55.942 -0.523 RESID 25 (Q): CB 28.933 28.933 29.806 -0.873 RESID 25 (Q): H 9.028 9.028 8.234 0.794 RESID 26 (T): N 122.196 122.196 115.128 7.068 RESID 26 (T): HA 4.779 4.779 4.174 0.605 RESID 26 (T): C 174.583 174.583 175.170 -0.587 RESID 26 (T): CA 65.218 65.218 63.319 1.899 RESID 26 (T): CB 68.963 68.963 69.000 -0.037 RESID 26 (T): H 7.692 7.692 7.545 0.147 RESID 27 (I): N 129.367 129.367 125.727 3.640 RESID 27 (I): HA 4.112 4.112 3.724 0.388 RESID 27 (I): C 175.734 175.734 176.245 -0.511 RESID 27 (I): CA 62.558 62.558 64.360 -1.802 RESID 27 (I): CB 40.357 40.357 38.367 1.990 RESID 27 (I): H 9.785 9.785 8.193 1.592 RESID 28 (L): N 120.773 120.773 116.902 3.871 RESID 28 (L): HA 4.506 4.506 4.710 -0.204 RESID 28 (L): C 173.083 173.083 174.387 -1.304 RESID 28 (L): CA 55.337 55.337 54.187 1.150 RESID 28 (L): CB 45.942 45.942 45.534 0.408 RESID 28 (L): H 7.814 7.814 7.447 0.367 RESID 29 (L): N 128.285 128.285 120.350 7.935 RESID 29 (L): HA 4.798 4.798 5.055 -0.257 RESID 29 (L): C 174.589 174.589 175.047 -0.458 RESID 29 (L): CA 54.133 54.133 54.375 -0.242 RESID 29 (L): CB 43.909 43.909 46.043 -2.134 RESID 29 (L): H 8.653 8.653 8.119 0.534 RESID 30 (A): N 132.532 132.532 124.342 8.190 RESID 30 (A): HA 4.995 4.995 4.940 0.055 RESID 30 (A): C 177.994 177.994 177.558 0.436 RESID 30 (A): CA 49.621 49.621 50.687 -1.066 RESID 30 (A): CB 18.022 18.022 19.437 -1.415 RESID 30 (A): H 9.179 9.179 8.679 0.500 RESID 31 (L): N 126.651 126.651 124.377 2.274 RESID 31 (L): HA 4.619 4.619 3.917 0.702 RESID 31 (L): CA 59.032 59.032 57.812 1.220 RESID 31 (L): CB 41.356 41.356 41.271 0.085 RESID 31 (L): H 8.828 8.828 9.027 -0.199 RESID 32 (T): HA 4.283 4.283 3.908 0.375 RESID 32 (T): C 173.341 173.341 174.876 -1.535 RESID 32 (T): CA 63.443 63.443 64.491 -1.048 RESID 32 (T): CB 68.639 68.639 68.496 0.143 RESID 32 (T): H 8.105 8.105 7.991 0.114 RESID 33 (A): N 122.960 122.960 120.210 2.750 RESID 33 (A): HA 5.301 5.301 4.481 0.820 RESID 33 (A): C 175.467 175.467 175.685 -0.218 RESID 33 (A): CA 50.782 50.782 50.559 0.223 RESID 33 (A): CB 20.256 20.256 20.032 0.224 RESID 33 (A): H 7.328 7.328 7.666 -0.338 RESID 34 (D): N 115.713 115.713 115.425 0.288 RESID 34 (D): HA 4.194 4.194 4.224 -0.030 RESID 34 (D): C 175.750 175.750 174.509 1.241 RESID 34 (D): CA 55.269 55.269 55.296 -0.027 RESID 34 (D): CB 40.525 40.525 39.505 1.020 RESID 34 (D): H 7.927 7.927 7.287 0.640 RESID 35 (L): N 119.485 119.485 119.180 0.305 RESID 35 (L): HA 5.102 5.102 5.227 -0.125 RESID 35 (L): C 173.060 173.060 174.672 -1.612 RESID 35 (L): CA 54.268 54.268 53.557 0.711 RESID 35 (L): CB 47.326 47.326 45.653 1.673 RESID 35 (L): H 7.820 7.820 7.231 0.589 RESID 36 (Q): N 127.748 127.748 122.662 5.086 RESID 36 (Q): HA 4.790 4.790 4.729 0.061 RESID 36 (Q): C 173.161 173.161 174.376 -1.215 RESID 36 (Q): CA 55.286 55.286 54.239 1.047 RESID 36 (Q): CB 32.594 32.594 33.286 -0.692 RESID 36 (Q): H 9.050 9.050 8.731 0.319 RESID 37 (I): N 125.606 125.606 121.463 4.143 RESID 37 (I): HA 4.807 4.807 4.557 0.250 RESID 37 (I): C 174.921 174.921 174.154 0.767 RESID 37 (I): CA 59.869 59.869 60.085 -0.216 RESID 37 (I): CB 39.750 39.750 39.893 -0.143 RESID 37 (I): H 8.828 8.828 8.268 0.560 RESID 38 (D): N 128.163 128.163 126.626 1.537 RESID 38 (D): HA 5.259 5.259 4.920 0.339 RESID 38 (D): C 176.122 176.122 175.185 0.937 RESID 38 (D): CA 52.316 52.316 51.728 0.588 RESID 38 (D): CB 43.251 43.251 44.645 -1.394 RESID 38 (D): H 9.226 9.226 7.985 1.241 RESID 39 (G): N 107.273 107.273 106.718 0.555 RESID 39 (G): C 171.808 171.808 173.288 -1.480 RESID 39 (G): CA 45.108 45.108 44.433 0.675 RESID 39 (G): H 8.682 8.682 8.564 0.118 RESID 40 (C): N 114.602 114.602 118.525 -3.923 RESID 40 (C): HA 4.832 4.832 4.550 0.282 RESID 40 (C): CA 55.517 55.517 57.802 -2.285 RESID 40 (C): CB 30.872 30.872 31.061 -0.190 RESID 40 (C): H 7.784 7.784 8.080 -0.296 RESID 41 (D): N 121.388 121.388 122.138 -0.750 RESID 41 (D): HA 4.618 4.618 4.715 -0.097 RESID 41 (D): CA 54.808 54.808 54.575 0.233 RESID 41 (D): CB 41.299 41.299 40.972 0.327 RESID 41 (D): H 8.496 8.496 8.399 0.097 RESID 42 (Q): N 118.506 118.506 119.683 -1.177 RESID 42 (Q): HA 4.900 4.900 4.629 0.271 RESID 42 (Q): CA 52.529 52.529 53.021 -0.492 RESID 42 (Q): CB 30.580 30.580 28.457 2.123 RESID 42 (Q): H 7.592 7.592 7.846 -0.254 RESID 43 (P): HA 4.438 4.438 4.542 -0.104 RESID 43 (P): CA 63.283 63.283 62.886 0.397 RESID 43 (P): CB 32.178 32.178 32.475 -0.297 RESID 44 (G): N 109.062 109.062 109.505 -0.443 RESID 44 (G): CA 45.265 45.265 43.558 1.707 RESID 44 (G): H 8.249 8.249 7.859 0.390 RESID 45 (P): HA 4.535 4.535 4.334 0.201 RESID 45 (P): CA 63.511 63.511 63.662 -0.151 RESID 45 (P): CB 33.193 33.193 32.042 1.151 RESID 46 (D): N 121.254 121.254 122.187 -0.933 RESID 46 (D): HA 4.784 4.784 4.371 0.413 RESID 46 (D): C 174.555 174.555 174.834 -0.279 RESID 46 (D): CA 55.268 55.268 55.441 -0.173 RESID 46 (D): CB 43.360 43.360 40.231 3.129 RESID 46 (D): H 8.533 8.533 8.467 0.066 RESID 47 (N): N 118.452 118.452 121.001 -2.549 RESID 47 (N): HA 4.912 4.912 4.920 -0.008 RESID 47 (N): C 172.394 172.394 174.354 -1.960 RESID 47 (N): CA 52.877 52.877 51.821 1.056 RESID 47 (N): CB 42.185 42.185 40.259 1.926 RESID 47 (N): H 8.668 8.668 8.040 0.628 RESID 48 (I): N 126.910 126.910 125.276 1.634 RESID 48 (I): HA 5.269 5.269 3.983 1.286 RESID 48 (I): CA 57.457 57.457 61.054 -3.597 RESID 48 (I): CB 39.411 39.411 37.623 1.788 RESID 48 (I): H 8.377 8.377 8.260 0.117 RESID 49 (P): HA 4.571 4.571 4.475 0.096 RESID 49 (P): CA 62.019 62.019 62.509 -0.490 RESID 49 (P): CB 34.068 34.068 32.721 1.347 RESID 50 (D): N 117.512 117.512 115.078 2.434 RESID 50 (D): HA 4.847 4.847 4.666 0.181 RESID 50 (D): C 175.105 175.105 175.055 0.050 RESID 50 (D): CA 52.186 52.186 53.929 -1.743 RESID 50 (D): CB 40.206 40.206 40.824 -0.618 RESID 50 (D): H 7.928 7.928 8.621 -0.693 RESID 51 (C): N 117.841 117.841 119.674 -1.833 RESID 51 (C): HA 4.645 4.645 4.719 -0.074 RESID 51 (C): C 173.952 173.952 173.268 0.684 RESID 51 (C): CA 57.079 57.079 57.765 -0.686 RESID 51 (C): CB 31.834 31.834 30.287 1.547 RESID 51 (C): H 6.998 6.998 7.818 -0.820 RESID 52 (D): N 113.831 113.831 124.562 -10.731 RESID 52 (D): HA 4.790 4.790 4.705 0.085 RESID 52 (D): C 177.522 177.522 175.151 2.371 RESID 52 (D): CA 52.266 52.266 52.619 -0.353 RESID 52 (D): CB 41.108 41.108 39.229 1.879 RESID 52 (D): H 7.839 7.839 8.515 -0.676 RESID 53 (C): N 120.924 120.924 121.124 -0.200 RESID 53 (C): HA 4.176 4.176 4.317 -0.141 RESID 53 (C): C 177.320 177.320 176.452 0.868 RESID 53 (C): CA 62.456 62.456 59.275 3.181 RESID 53 (C): CB 31.077 31.077 27.659 3.418 RESID 53 (C): H 8.180 8.180 8.497 -0.317 RESID 54 (T): N 108.381 108.381 111.901 -3.520 RESID 54 (T): HA 4.168 4.168 4.463 -0.295 RESID 54 (T): C 172.044 172.044 174.321 -2.277 RESID 54 (T): CA 60.645 60.645 63.736 -3.091 RESID 54 (T): CB 69.425 69.425 69.612 -0.187 RESID 54 (T): H 8.728 8.728 8.291 0.437 RESID 55 (S): N 114.465 114.465 119.379 -4.914 RESID 55 (S): HA 4.906 4.906 5.029 -0.123 RESID 55 (S): C 172.897 172.897 174.395 -1.498 RESID 55 (S): CA 56.279 56.279 57.444 -1.165 RESID 55 (S): CB 66.156 66.156 63.419 2.737 RESID 55 (S): H 7.433 7.433 7.818 -0.385 RESID 56 (G): N 106.492 106.492 111.072 -4.580 RESID 56 (G): C 172.400 172.400 172.371 0.029 RESID 56 (G): CA 46.778 46.778 44.315 2.463 RESID 56 (G): H 8.431 8.431 8.703 -0.272 RESID 57 (C): N 123.907 123.907 117.735 6.172 RESID 57 (C): HA 5.755 5.755 5.707 0.048 RESID 57 (C): C 171.012 171.012 173.126 -2.114 RESID 57 (C): CA 54.317 54.317 56.608 -2.291 RESID 57 (C): CB 32.040 32.040 30.617 1.423 RESID 57 (C): H 9.782 9.782 8.662 1.120 RESID 58 (Y): N 121.251 121.251 121.782 -0.531 RESID 58 (Y): HA 6.413 6.413 5.673 0.740 RESID 58 (Y): C 172.177 172.177 173.475 -1.298 RESID 58 (Y): CA 54.179 54.179 54.256 -0.077 RESID 58 (Y): CB 44.751 44.751 41.877 2.874 RESID 58 (Y): H 9.324 9.324 9.002 0.322 RESID 59 (Y): N 119.921 119.921 125.164 -5.243 RESID 59 (Y): HA 3.155 3.155 3.616 -0.461 RESID 59 (Y): C 173.490 173.490 174.447 -0.957 RESID 59 (Y): CA 56.439 56.439 56.911 -0.472 RESID 59 (Y): CB 38.280 38.280 37.190 1.090 RESID 59 (Y): H 7.851 7.851 7.656 0.195 RESID 60 (S): N 122.333 122.333 122.417 -0.084 RESID 60 (S): HA 4.286 4.286 4.365 -0.079 RESID 60 (S): C 174.282 174.282 175.551 -1.269 RESID 60 (S): CA 54.201 54.201 57.250 -3.049 RESID 60 (S): CB 63.429 63.429 63.888 -0.459 RESID 60 (S): H 7.184 7.184 8.291 -1.107 RESID 61 (R): N 131.876 131.876 128.527 3.349 RESID 61 (R): HA 3.755 3.755 4.282 -0.527 RESID 61 (R): C 179.454 179.454 177.820 1.634 RESID 61 (R): CA 58.733 58.733 57.496 1.237 RESID 61 (R): CB 29.216 29.216 29.480 -0.264 RESID 61 (R): H 9.058 9.058 9.117 -0.059 RESID 62 (S): N 115.806 115.806 113.804 2.002 RESID 62 (S): HA 4.021 4.021 4.342 -0.321 RESID 62 (S): C 177.405 177.405 175.044 2.361 RESID 62 (S): CA 60.787 60.787 60.848 -0.061 RESID 62 (S): CB 60.994 60.994 63.446 -2.452 RESID 62 (S): H 8.933 8.933 8.333 0.600 RESID 63 (L): N 120.142 120.142 119.875 0.267 RESID 63 (L): HA 4.315 4.315 4.588 -0.273 RESID 63 (L): C 175.462 175.462 176.331 -0.869 RESID 63 (L): CA 54.589 54.589 53.936 0.653 RESID 63 (L): CB 41.583 41.583 42.521 -0.938 RESID 63 (L): H 7.372 7.372 7.218 0.154 RESID 64 (D): N 124.723 124.723 119.093 5.630 RESID 64 (D): HA 4.308 4.308 4.466 -0.158 RESID 64 (D): C 174.405 174.405 174.876 -0.471 RESID 64 (D): CA 54.269 54.269 55.450 -1.181 RESID 64 (D): CB 39.892 39.892 40.130 -0.238 RESID 64 (D): H 8.122 8.122 7.835 0.287 RESID 65 (R): N 111.932 111.932 113.791 -1.859 RESID 65 (R): HA 4.648 4.648 4.183 0.465 RESID 65 (R): C 172.842 172.842 173.945 -1.103 RESID 65 (R): CA 54.327 54.327 54.754 -0.427 RESID 65 (R): CB 33.013 33.013 31.521 1.492 RESID 65 (R): H 7.434 7.434 8.191 -0.757 RESID 66 (Y): N 121.286 121.286 122.049 -0.763 RESID 66 (Y): HA 4.821 4.821 4.617 0.204 RESID 66 (Y): C 176.123 176.123 176.335 -0.212 RESID 66 (Y): CA 56.752 56.752 59.200 -2.448 RESID 66 (Y): CB 41.877 41.877 38.875 3.002 RESID 66 (Y): H 8.068 8.068 8.282 -0.214 RESID 67 (I): N 119.080 119.080 120.069 -0.989 RESID 67 (I): HA 4.620 4.620 4.823 -0.203 RESID 67 (I): CA 57.840 57.840 57.205 0.635 RESID 67 (I): CB 41.191 41.191 41.435 -0.244 RESID 67 (I): H 8.640 8.640 8.681 -0.041 RESID 68 (P): HA 4.772 4.772 4.911 -0.139 RESID 68 (P): CA 62.709 62.709 62.718 -0.009 RESID 68 (P): CB 32.923 32.923 31.524 1.399 RESID 69 (V): N 120.668 120.668 118.003 2.665 RESID 69 (V): HA 4.764 4.764 4.707 0.057 RESID 69 (V): C 171.299 171.299 173.784 -2.485 RESID 69 (V): CA 60.758 60.758 59.091 1.667 RESID 69 (V): CB 36.158 36.158 35.850 0.308 RESID 69 (V): H 8.866 8.866 8.679 0.187 RESID 70 (E): N 127.352 127.352 121.808 5.544 RESID 70 (E): HA 4.694 4.694 5.024 -0.330 RESID 70 (E): C 176.084 176.084 175.456 0.628 RESID 70 (E): CA 55.438 55.438 55.137 0.301 RESID 70 (E): CB 31.941 31.941 31.564 0.377 RESID 70 (E): H 8.303 8.303 8.571 -0.268 RESID 71 (C): N 118.985 118.985 124.473 -5.488 RESID 71 (C): HA 5.283 5.283 4.915 0.368 RESID 71 (C): C 173.987 173.987 173.495 0.492 RESID 71 (C): CA 56.927 56.927 55.879 1.048 RESID 71 (C): CB 32.056 32.056 31.249 0.807 RESID 71 (C): H 8.044 8.044 9.107 -1.063 RESID 72 (E): N 119.188 119.188 120.347 -1.159 RESID 72 (E): HA 4.550 4.550 4.465 0.085 RESID 72 (E): C 175.540 175.540 174.930 0.610 RESID 72 (E): CA 54.422 54.422 54.177 0.245 RESID 72 (E): CB 32.723 32.723 30.522 2.201 RESID 72 (E): H 8.651 8.651 8.854 -0.203 RESID 73 (A): N 128.127 128.127 128.119 0.008 RESID 73 (A): HA 4.894 4.894 4.254 0.640 RESID 73 (A): C 177.065 177.065 176.599 0.466 RESID 73 (A): CA 51.934 51.934 52.124 -0.191 RESID 73 (A): CB 19.744 19.744 19.385 0.359 RESID 73 (A): H 8.825 8.825 8.460 0.365 RESID 74 (H): N 120.049 120.049 122.309 -2.260 RESID 74 (H): HA 4.730 4.730 4.725 0.005 RESID 74 (H): C 173.973 173.973 175.238 -1.265 RESID 74 (H): CA 54.940 54.940 55.221 -0.281 RESID 74 (H): CB 32.641 32.641 32.907 -0.266 RESID 74 (H): H 8.813 8.813 8.285 0.528 RESID 75 (D): N 125.469 125.469 126.404 -0.935 RESID 75 (D): HA 4.619 4.619 4.553 0.066 RESID 75 (D): CA 57.576 57.576 57.300 0.276 RESID 75 (D): CB 42.215 42.215 41.580 0.635 RESID 75 (D): H 8.951 8.951 8.999 -0.048 RESID 76 (W): N 113.768 113.768 114.550 -0.782 RESID 76 (W): HA 5.455 5.455 5.224 0.231 RESID 76 (W): CA 54.833 54.833 56.199 -1.366 RESID 76 (W): CB 31.701 31.701 30.132 1.569 RESID 76 (W): H 7.574 7.574 7.407 0.167 RESID 77 (Y): N 122.650 122.650 121.160 1.490 RESID 77 (Y): CA 57.248 57.248 55.427 1.821 RESID 77 (Y): CB 33.700 33.700 41.648 -7.948 RESID 77 (Y): H 8.981 8.981 8.208 0.773 RESID 78 (P): HA 4.493 4.493 4.870 -0.377 RESID 78 (P): CA 62.242 62.242 62.790 -0.548 RESID 78 (P): CB 31.237 31.237 32.129 -0.892 RESID 79 (V): N 123.871 123.871 125.425 -1.554 RESID 79 (V): HA 3.953 3.953 4.471 -0.518 RESID 79 (V): C 174.991 174.991 174.297 0.694 RESID 79 (V): CA 61.545 61.545 59.394 2.151 RESID 79 (V): CB 33.090 33.090 33.650 -0.560 RESID 79 (V): H 8.512 8.512 8.953 -0.441 RESID 80 (E): N 124.050 124.050 128.894 -4.844 RESID 80 (E): HA 4.072 4.072 4.172 -0.100 RESID 80 (E): C 175.607 175.607 175.745 -0.138 RESID 80 (E): CA 56.291 56.291 56.663 -0.373 RESID 80 (E): CB 30.272 30.272 29.405 0.867 RESID 80 (E): H 8.068 8.068 8.503 -0.435 RESID 81 (E): N 120.701 120.701 122.922 -2.221 RESID 81 (E): HA 4.194 4.194 4.276 -0.082 RESID 81 (E): C 175.817 175.817 176.382 -0.565 RESID 81 (E): CA 57.390 57.390 57.306 0.084 RESID 81 (E): CB 30.713 30.713 29.751 0.962 RESID 81 (E): H 8.751 8.751 8.673 0.078 RESID 82 (T): N 115.162 115.162 117.749 -2.587 RESID 82 (T): HA 4.688 4.688 4.628 0.060 RESID 82 (T): CA 60.041 60.041 59.810 0.231 RESID 82 (T): CB 73.866 73.866 70.918 2.948 RESID 82 (T): H 8.631 8.631 8.594 0.037 RESID 83 (Q): N 116.650 116.650 120.203 -3.553 RESID 83 (Q): HA 4.629 4.629 3.990 0.639 RESID 83 (Q): CA 57.643 57.643 58.384 -0.741 RESID 83 (Q): CB 30.537 30.537 28.695 1.842 RESID 83 (Q): H 8.714 8.714 8.700 0.014 RESID 86 (P): HA 4.779 4.779 4.447 0.332 RESID 86 (P): CA 62.018 62.018 62.544 -0.526 RESID 86 (P): CB 32.818 32.818 32.826 -0.008 RESID 87 (K): N 123.136 123.136 120.523 2.613 RESID 87 (K): HA 4.545 4.545 4.512 0.033 RESID 87 (K): C 176.411 176.411 176.632 -0.221 RESID 87 (K): CA 57.800 57.800 56.969 0.831 RESID 87 (K): CB 32.322 32.322 32.465 -0.143 RESID 87 (K): H 8.936 8.936 8.454 0.482 RESID 88 (H): N 119.788 119.788 122.062 -2.274 RESID 88 (H): HA 4.973 4.973 4.615 0.358 RESID 88 (H): C 171.431 171.431 173.009 -1.578 RESID 88 (H): CA 55.171 55.171 55.671 -0.500 RESID 88 (H): CB 29.695 29.695 33.529 -3.833 RESID 88 (H): H 8.490 8.490 8.367 0.123 RESID 89 (I): N 120.371 120.371 120.684 -0.313 RESID 89 (I): HA 4.453 4.453 4.714 -0.261 RESID 89 (I): C 176.167 176.167 174.484 1.683 RESID 89 (I): CA 60.066 60.066 59.230 0.836 RESID 89 (I): CB 38.855 38.855 38.627 0.228 RESID 89 (I): H 8.417 8.417 8.246 0.171 RESID 90 (Q): N 122.913 122.913 124.332 -1.419 RESID 90 (Q): HA 5.313 5.313 4.147 1.166 RESID 90 (Q): CA 54.194 54.194 54.153 0.041 RESID 90 (Q): CB 32.780 32.780 32.466 0.314 RESID 90 (Q): H 8.286 8.286 8.373 -0.087 RESID 91 (Y): N 117.779 117.779 116.097 1.682 RESID 91 (Y): HA 5.394 5.394 5.160 0.234 RESID 91 (Y): C 175.762 175.762 175.340 0.422 RESID 91 (Y): CA 56.672 56.672 56.097 0.575 RESID 91 (Y): CB 41.701 41.701 41.203 0.498 RESID 91 (Y): H 8.086 8.086 8.186 -0.100 RESID 92 (N): N 113.182 113.182 116.918 -3.736 RESID 92 (N): HA 4.558 4.558 4.467 0.091 RESID 92 (N): C 172.369 172.369 174.174 -1.805 RESID 92 (N): CA 55.522 55.522 54.199 1.323 RESID 92 (N): CB 37.732 37.732 36.650 1.082 RESID 92 (N): H 8.529 8.529 8.675 -0.146 RESID 93 (L): N 117.359 117.359 120.041 -2.682 RESID 93 (L): HA 5.455 5.455 5.080 0.375 RESID 93 (L): C 177.709 177.709 175.819 1.890 RESID 93 (L): CA 54.341 54.341 53.908 0.433 RESID 93 (L): CB 47.006 47.006 45.186 1.820 RESID 93 (L): H 7.846 7.846 8.293 -0.447 RESID 94 (L): N 123.298 123.298 125.399 -2.101 RESID 94 (L): HA 5.014 5.014 4.780 0.234 RESID 94 (L): C 175.771 175.771 176.124 -0.353 RESID 94 (L): CA 53.889 53.889 54.276 -0.387 RESID 94 (L): CB 44.784 44.784 43.133 1.651 RESID 94 (L): H 9.155 9.155 8.997 0.158 RESID 95 (I): N 121.585 121.585 125.262 -3.677 RESID 95 (I): HA 5.166 5.166 4.702 0.464 RESID 95 (I): C 175.885 175.885 175.971 -0.086 RESID 95 (I): CA 59.795 59.795 59.450 0.345 RESID 95 (I): CB 39.820 39.820 38.020 1.800 RESID 95 (I): H 8.920 8.920 7.983 0.937 RESID 96 (G): N 115.891 115.891 115.358 0.533 RESID 96 (G): C 171.937 171.937 172.323 -0.386 RESID 96 (G): CA 44.865 44.865 44.233 0.631 RESID 96 (G): H 9.223 9.223 8.806 0.417 RESID 97 (E): N 119.340 119.340 122.432 -3.092 RESID 97 (E): HA 4.831 4.831 4.910 -0.079 RESID 97 (E): C 175.567 175.567 175.601 -0.034 RESID 97 (E): CA 55.736 55.736 54.582 1.154 RESID 97 (E): CB 31.009 31.009 30.921 0.088 RESID 97 (E): H 8.197 8.197 8.120 0.077 RESID 98 (G): N 113.912 113.912 112.027 1.885 RESID 98 (G): CA 45.089 45.089 43.887 1.202 RESID 98 (G): H 7.767 7.767 7.819 -0.052 RESID 99 (P): HA 4.347 4.347 4.578 -0.231 RESID 99 (P): CA 62.396 62.396 62.564 -0.168 RESID 99 (P): CB 32.558 32.558 33.038 -0.480 RESID 100 (C): N 122.972 122.972 118.422 4.550 RESID 100 (C): HA 4.567 4.567 4.791 -0.224 RESID 100 (C): C 172.077 172.077 173.396 -1.319 RESID 100 (C): CA 60.097 60.097 57.344 2.753 RESID 100 (C): CB 28.063 28.063 30.162 -2.099 RESID 100 (C): H 8.219 8.219 8.364 -0.145 RESID 101 (V): N 123.973 123.973 118.780 5.193 RESID 101 (V): HA 4.888 4.888 4.556 0.332 RESID 101 (V): CA 58.947 58.947 58.818 0.129 RESID 101 (V): CB 32.322 32.322 34.008 -1.686 RESID 101 (V): H 8.662 8.662 8.068 0.594 RESID 103 (G): C 175.333 175.333 175.139 0.194 RESID 103 (G): CA 45.683 45.683 45.838 -0.155 RESID 104 (D): N 121.740 121.740 123.506 -1.766 RESID 104 (D): HA 4.836 4.836 4.467 0.369 RESID 104 (D): C 176.601 176.601 175.759 0.842 RESID 104 (D): CA 54.700 54.700 55.753 -1.053 RESID 104 (D): CB 41.322 41.322 41.165 0.157 RESID 104 (D): H 8.217 8.217 7.963 0.254 RESID 105 (A): N 121.750 121.750 120.540 1.210 RESID 105 (A): HA 3.707 3.707 3.915 -0.208 RESID 105 (A): C 175.218 175.218 177.618 -2.400 RESID 105 (A): CA 54.002 54.002 53.481 0.521 RESID 105 (A): CB 18.021 18.021 18.567 -0.546 RESID 105 (A): H 7.672 7.672 8.053 -0.381 RESID 106 (G): N 110.675 110.675 110.957 -0.282 RESID 106 (G): C 174.112 174.112 174.578 -0.466 RESID 106 (G): CA 45.354 45.354 44.626 0.728 RESID 106 (G): H 8.781 8.781 7.952 0.829 RESID 107 (G): N 104.052 104.052 110.495 -6.443 RESID 107 (G): C 173.970 173.970 174.379 -0.409 RESID 107 (G): CA 46.405 46.405 44.940 1.465 RESID 107 (G): H 7.727 7.727 7.682 0.045 RESID 108 (K): N 122.212 122.212 125.759 -3.547 RESID 108 (K): HA 4.442 4.442 4.480 -0.038 RESID 108 (K): C 175.056 175.056 175.887 -0.831 RESID 108 (K): CA 58.497 58.497 56.435 2.062 RESID 108 (K): CB 36.053 36.053 33.467 2.586 RESID 108 (K): H 8.553 8.553 8.480 0.073 RESID 109 (L): N 119.300 119.300 127.807 -8.507 RESID 109 (L): HA 4.881 4.881 5.188 -0.307 RESID 109 (L): C 175.017 175.017 174.813 0.204 RESID 109 (L): CA 53.372 53.372 53.899 -0.527 RESID 109 (L): CB 43.275 43.275 43.338 -0.063 RESID 109 (L): H 8.065 8.065 9.019 -0.954 RESID 110 (L): N 126.757 126.757 128.141 -1.384 RESID 110 (L): HA 5.498 5.498 4.746 0.752 RESID 110 (L): C 176.125 176.125 175.770 0.355 RESID 110 (L): CA 55.318 55.318 54.621 0.697 RESID 110 (L): CB 44.799 44.799 43.745 1.054 RESID 110 (L): H 9.450 9.450 9.095 0.355 RESID 111 (C): N 118.897 118.897 121.234 -2.337 RESID 111 (C): HA 5.254 5.254 4.826 0.428 RESID 111 (C): C 177.063 177.063 175.852 1.211 RESID 111 (C): CA 57.201 57.201 56.370 0.831 RESID 111 (C): CB 32.532 32.532 30.909 1.623 RESID 111 (C): H 8.575 8.575 8.687 -0.112 RESID 112 (R): N 116.382 116.382 120.086 -3.704 RESID 112 (R): HA 3.918 3.918 3.896 0.022 RESID 112 (R): C 176.892 176.892 177.466 -0.574 RESID 112 (R): CA 59.714 59.714 58.648 1.066 RESID 112 (R): CB 29.874 29.874 29.351 0.523 RESID 112 (R): H 8.350 8.350 8.617 -0.267 RESID 113 (H): N 121.579 121.579 114.074 7.505 RESID 113 (H): HA 4.480 4.480 4.718 -0.238 RESID 113 (H): C 175.439 175.439 175.689 -0.250 RESID 113 (H): CA 58.739 58.739 56.320 2.419 RESID 113 (H): CB 31.050 31.050 30.872 0.178 RESID 113 (H): H 10.445 10.445 7.166 3.279 RESID 114 (G): N 108.273 108.273 105.710 2.563 RESID 114 (G): C 169.307 169.307 172.826 -3.519 RESID 114 (G): CA 45.413 45.413 44.944 0.469 RESID 114 (G): H 7.689 7.689 7.419 0.270 RESID 115 (V): N 120.998 120.998 122.011 -1.013 RESID 115 (V): HA 4.476 4.476 4.048 0.428 RESID 115 (V): C 173.881 173.881 176.443 -2.562 RESID 115 (V): CA 62.513 62.513 64.516 -2.002 RESID 115 (V): CB 32.113 32.113 32.026 0.087 RESID 115 (V): H 8.455 8.455 8.474 -0.019 RESID 116 (I): N 114.566 114.566 120.003 -5.437 RESID 116 (I): HA 4.603 4.603 4.567 0.036 RESID 116 (I): C 175.445 175.445 174.868 0.577 RESID 116 (I): CA 61.470 61.470 60.392 1.078 RESID 116 (I): CB 40.782 40.782 38.694 2.088 RESID 116 (I): H 8.460 8.460 9.043 -0.583 RESID 117 (G): N 106.195 106.195 107.422 -1.227 RESID 117 (G): C 171.664 171.664 172.037 -0.373 RESID 117 (G): CA 46.303 46.303 45.757 0.546 RESID 117 (G): H 7.827 7.827 7.515 0.312 RESID 118 (I): N 109.501 109.501 116.072 -6.571 RESID 118 (I): HA 5.611 5.611 5.517 0.094 RESID 118 (I): C 176.642 176.642 175.327 1.315 RESID 118 (I): CA 58.787 58.787 57.966 0.821 RESID 118 (I): CB 43.351 43.351 41.752 1.599 RESID 118 (I): H 7.571 7.571 7.970 -0.399 RESID 119 (I): N 124.258 124.258 120.240 4.018 RESID 119 (I): HA 3.774 3.774 3.549 0.225 RESID 119 (I): C 177.447 177.447 176.531 0.916 RESID 119 (I): CA 64.399 64.399 61.754 2.645 RESID 119 (I): CB 39.393 39.393 36.211 3.182 RESID 119 (I): H 9.465 9.465 8.105 1.360 RESID 120 (T): N 122.153 122.153 123.524 -1.371 RESID 120 (T): HA 4.670 4.670 4.211 0.459 RESID 120 (T): C 171.416 171.416 173.554 -2.138 RESID 120 (T): CA 61.440 61.440 61.278 0.162 RESID 120 (T): CB 70.455 70.455 69.610 0.845 RESID 120 (T): H 9.400 9.400 8.001 1.399 RESID 121 (A): N 124.014 124.014 122.917 1.097 RESID 121 (A): HA 4.583 4.583 4.484 0.099 RESID 121 (A): C 173.695 173.695 175.246 -1.551 RESID 121 (A): CA 51.833 51.833 51.067 0.766 RESID 121 (A): CB 22.523 22.523 21.729 0.794 RESID 121 (A): H 7.885 7.885 7.162 0.723 RESID 122 (G): N 103.252 103.252 106.667 -3.415 RESID 122 (G): C 172.124 172.124 172.868 -0.744 RESID 122 (G): CA 45.917 45.917 45.027 0.890 RESID 122 (G): H 7.828 7.828 8.157 -0.329 RESID 123 (G): N 107.688 107.688 108.060 -0.372 RESID 123 (G): C 174.470 174.470 172.577 1.893 RESID 123 (G): CA 45.051 45.051 45.141 -0.090 RESID 123 (G): H 8.285 8.285 8.861 -0.576 RESID 124 (D): N 120.288 120.288 121.944 -1.656 RESID 124 (D): HA 4.621 4.621 4.620 0.001 RESID 124 (D): C 176.061 176.061 177.150 -1.089 RESID 124 (D): CA 55.465 55.465 55.463 0.002 RESID 124 (D): CB 40.111 40.111 40.676 -0.565 RESID 124 (D): H 9.054 9.054 8.598 0.456 RESID 125 (G): N 105.482 105.482 112.715 -7.233 RESID 125 (G): C 174.566 174.566 173.280 1.286 RESID 125 (G): CA 45.493 45.493 46.064 -0.571 RESID 125 (G): H 8.567 8.567 8.873 -0.306 RESID 126 (H): N 117.677 117.677 117.417 0.260 RESID 126 (H): HA 5.449 5.449 5.552 -0.103 RESID 126 (H): C 172.058 172.058 173.239 -1.181 RESID 126 (H): CA 54.653 54.653 55.178 -0.525 RESID 126 (H): CB 31.709 31.709 33.783 -2.074 RESID 126 (H): H 7.852 7.852 7.333 0.519 RESID 127 (V): N 121.145 121.145 123.358 -2.213 RESID 127 (V): HA 4.230 4.230 4.393 -0.163 RESID 127 (V): C 170.317 170.317 173.563 -3.246 RESID 127 (V): CA 60.125 60.125 60.414 -0.289 RESID 127 (V): CB 34.681 34.681 35.214 -0.533 RESID 127 (V): H 8.857 8.857 7.987 0.870 RESID 128 (A): N 127.867 127.867 131.590 -3.723 RESID 128 (A): HA 5.222 5.222 4.907 0.315 RESID 128 (A): C 175.506 175.506 175.531 -0.025 RESID 128 (A): CA 49.199 49.199 50.693 -1.494 RESID 128 (A): CB 21.731 21.731 21.085 0.646 RESID 128 (A): H 8.400 8.400 8.154 0.246 RESID 129 (F): N 121.202 121.202 117.905 3.297 RESID 129 (F): HA 5.301 5.301 5.153 0.148 RESID 129 (F): C 176.082 176.082 175.640 0.442 RESID 129 (F): CA 54.759 54.759 56.389 -1.630 RESID 129 (F): CB 41.372 41.372 43.283 -1.911 RESID 129 (F): H 9.689 9.689 8.288 1.401 RESID 130 (T): N 121.809 121.809 121.224 0.585 RESID 130 (T): HA 4.573 4.573 4.574 -0.001 RESID 130 (T): C 173.050 173.050 173.873 -0.823 RESID 130 (T): CA 63.487 63.487 61.546 1.941 RESID 130 (T): CB 70.852 70.852 68.849 2.003 RESID 130 (T): H 8.848 8.848 8.916 -0.068 RESID 131 (D): N 128.382 128.382 129.995 -1.613 RESID 131 (D): HA 4.915 4.915 4.797 0.118 RESID 131 (D): C 175.616 175.616 176.981 -1.365 RESID 131 (D): CA 52.924 52.924 54.858 -1.934 RESID 131 (D): CB 41.513 41.513 41.068 0.445 RESID 131 (D): H 8.722 8.722 8.349 0.373 RESID 132 (L): N 123.250 123.250 126.245 -2.995 RESID 132 (L): HA 4.325 4.325 4.183 0.142 RESID 132 (L): C 179.704 179.704 178.392 1.312 RESID 132 (L): CA 55.286 55.286 56.551 -1.265 RESID 132 (L): CB 42.640 42.640 41.698 0.942 RESID 132 (L): H 8.788 8.788 8.107 0.681 RESID 133 (R): N 119.561 119.561 121.552 -1.991 RESID 133 (R): HA 3.977 3.977 4.180 -0.203 RESID 133 (R): C 177.476 177.476 175.042 2.434 RESID 133 (R): CA 61.799 61.799 60.256 1.543 RESID 133 (R): CB 27.601 27.601 28.525 -0.924 RESID 133 (R): H 8.961 8.961 7.694 1.267 RESID 134 (P): HA 4.284 4.284 4.427 -0.143 RESID 134 (P): C 175.695 175.695 175.542 0.153 RESID 134 (P): CA 64.508 64.508 63.571 0.937 RESID 134 (P): CB 31.008 31.008 29.743 1.265 RESID 135 (Y): N 114.745 114.745 120.695 -5.950 RESID 135 (Y): HA 4.420 4.420 4.461 -0.041 RESID 135 (Y): C 175.146 175.146 174.907 0.239 RESID 135 (Y): CA 57.322 57.322 59.443 -2.121 RESID 135 (Y): CB 39.549 39.549 39.387 0.162 RESID 135 (Y): H 7.419 7.419 8.507 -1.088 RESID 136 (N): N 119.088 119.088 117.845 1.243 RESID 136 (N): HA 4.622 4.622 4.675 -0.053 RESID 136 (N): C 175.650 175.650 176.508 -0.858 RESID 136 (N): CA 53.601 53.601 53.314 0.287 RESID 136 (N): CB 38.741 38.741 39.654 -0.913 RESID 136 (N): H 7.245 7.245 7.795 -0.550 RESID 137 (I): N 126.031 126.031 120.725 5.306 RESID 137 (I): HA 4.135 4.135 4.197 -0.062 RESID 137 (I): C 175.636 175.636 176.207 -0.571 RESID 137 (I): CA 61.215 61.215 60.585 0.630 RESID 137 (I): CB 38.380 38.380 34.781 3.599 RESID 137 (I): H 7.849 7.849 8.756 -0.907 RESID 138 (K): N 125.271 125.271 125.685 -0.414 RESID 138 (K): HA 4.368 4.368 4.348 0.020 RESID 138 (K): C 176.110 176.110 176.806 -0.696 RESID 138 (K): CA 55.906 55.906 57.296 -1.390 RESID 138 (K): CB 33.564 33.564 33.227 0.337 RESID 138 (K): H 8.171 8.171 8.399 -0.228 RESID 139 (A): N 124.226 124.226 120.633 3.593 RESID 139 (A): HA 4.384 4.384 4.331 0.053 RESID 139 (A): C 177.788 177.788 176.367 1.421 RESID 139 (A): CA 52.522 52.522 52.840 -0.319 RESID 139 (A): CB 19.531 19.531 19.273 0.258 RESID 139 (A): H 8.207 8.207 8.108 0.099 RESID 140 (T): N 112.869 112.869 114.232 -1.363 RESID 140 (T): HA 4.390 4.390 4.047 0.343 RESID 140 (T): C 174.522 174.522 174.639 -0.117 RESID 140 (T): CA 61.685 61.685 62.433 -0.748 RESID 140 (T): CB 69.961 69.961 68.688 1.273 RESID 140 (T): H 8.094 8.094 7.871 0.223 RESID 141 (S): N 118.138 118.138 115.610 2.528 RESID 141 (S): HA 4.500 4.500 4.169 0.331 RESID 141 (S): C 173.503 173.503 173.662 -0.159 RESID 141 (S): CA 58.315 58.315 59.369 -1.054 RESID 141 (S): CB 64.039 64.039 63.324 0.715 RESID 141 (S): H 8.209 8.209 8.897 -0.688 N HA C CA CB H RESID 3 (S): -5.107 -1.426 -1.333 -0.473 -0.995 0.015 RESID 4 (D): -2.729 -0.258 2.506 1.398 1.674 -1.331 RESID 5 (L): 6.735 0.380 0.604 -0.363 -3.988 1.005 RESID 6 (F): ----- 0.252 -1.063 0.112 0.452 ----- RESID 7 (V): -0.042 0.401 -0.208 0.439 1.689 0.114 RESID 8 (H): 7.395 0.683 -1.019 -1.120 1.960 2.531 RESID 9 (T): 0.719 0.519 0.744 -0.427 0.928 0.582 RESID 10 (E): -8.326 0.163 -0.025 0.411 2.516 -0.378 RESID 11 (Q): -8.881 -0.134 1.496 0.643 0.270 -0.587 RESID 12 (A): -0.846 -0.321 -1.470 1.887 1.569 -0.504 RESID 13 (I): -6.940 0.472 -0.836 -0.001 3.062 0.879 RESID 14 (Y): -2.594 -0.639 -2.607 0.024 0.403 0.629 RESID 15 (K): ----- -0.333 ----- 1.139 -1.953 -0.543 RESID 16 (N): -10.120 -0.006 -0.294 0.042 -0.307 -0.607 RESID 17 (A): -2.564 -0.776 1.246 -0.526 -1.380 -1.410 RESID 18 (H): -7.590 -0.025 -1.890 -0.153 -2.968 -0.452 RESID 19 (L): -1.466 -0.080 -0.821 -1.855 -1.367 -1.061 RESID 20 (T): 6.853 0.290 -3.694 -3.468 -0.752 -0.138 RESID 21 (T): -5.348 1.051 ----- -3.289 3.031 0.387 RESID 22 (P): ----- -0.012 -0.797 1.038 -0.117 ----- RESID 23 (N): 1.584 0.504 0.215 -1.518 2.353 0.730 RESID 24 (D): 0.413 -0.259 0.821 2.498 0.103 -0.035 RESID 25 (Q): -0.440 -0.009 1.326 -0.523 -0.873 0.794 RESID 26 (T): 7.068 0.605 -0.587 1.899 -0.037 0.147 RESID 27 (I): 3.640 0.388 -0.511 -1.802 1.990 1.592 RESID 28 (L): 3.871 -0.204 -1.304 1.150 0.408 0.367 RESID 29 (L): 7.935 -0.257 -0.458 -0.242 -2.134 0.534 RESID 30 (A): 8.190 0.055 0.436 -1.066 -1.415 0.500 RESID 31 (L): 2.274 0.702 ----- 1.220 0.085 -0.199 RESID 32 (T): ----- 0.375 -1.535 -1.048 0.143 0.114 RESID 33 (A): 2.750 0.820 -0.218 0.223 0.224 -0.338 RESID 34 (D): 0.288 -0.030 1.241 -0.027 1.020 0.640 RESID 35 (L): 0.305 -0.125 -1.612 0.711 1.673 0.589 RESID 36 (Q): 5.086 0.061 -1.215 1.047 -0.692 0.319 RESID 37 (I): 4.143 0.250 0.767 -0.216 -0.143 0.560 RESID 38 (D): 1.537 0.339 0.937 0.588 -1.394 1.241 RESID 39 (G): 0.555 ----- -1.480 0.675 ----- 0.118 RESID 40 (C): -3.923 0.282 ----- -2.285 -0.190 -0.296 RESID 41 (D): -0.750 -0.097 ----- 0.233 0.327 0.097 RESID 42 (Q): -1.177 0.271 ----- -0.492 2.123 -0.254 RESID 43 (P): ----- -0.104 ----- 0.397 -0.297 ----- RESID 44 (G): -0.443 ----- ----- 1.707 ----- 0.390 RESID 45 (P): ----- 0.201 ----- -0.151 1.151 ----- RESID 46 (D): -0.933 0.413 -0.279 -0.173 3.129 0.066 RESID 47 (N): -2.549 -0.008 -1.960 1.056 1.926 0.628 RESID 48 (I): 1.634 1.286 ----- -3.597 1.788 0.117 RESID 49 (P): ----- 0.096 ----- -0.490 1.347 ----- RESID 50 (D): 2.434 0.181 0.050 -1.743 -0.618 -0.693 RESID 51 (C): -1.833 -0.074 0.684 -0.686 1.547 -0.820 RESID 52 (D): -10.731 0.085 2.371 -0.353 1.879 -0.676 RESID 53 (C): -0.200 -0.141 0.868 3.181 3.418 -0.317 RESID 54 (T): -3.520 -0.295 -2.277 -3.091 -0.187 0.437 RESID 55 (S): -4.914 -0.123 -1.498 -1.165 2.737 -0.385 RESID 56 (G): -4.580 ----- 0.029 2.463 ----- -0.272 RESID 57 (C): 6.172 0.048 -2.114 -2.291 1.423 1.120 RESID 58 (Y): -0.531 0.740 -1.298 -0.077 2.874 0.322 RESID 59 (Y): -5.243 -0.461 -0.957 -0.472 1.090 0.195 RESID 60 (S): -0.084 -0.079 -1.269 -3.049 -0.459 -1.107 RESID 61 (R): 3.349 -0.527 1.634 1.237 -0.264 -0.059 RESID 62 (S): 2.002 -0.321 2.361 -0.061 -2.452 0.600 RESID 63 (L): 0.267 -0.273 -0.869 0.653 -0.938 0.154 RESID 64 (D): 5.630 -0.158 -0.471 -1.181 -0.238 0.287 RESID 65 (R): -1.859 0.465 -1.103 -0.427 1.492 -0.757 RESID 66 (Y): -0.763 0.204 -0.212 -2.448 3.002 -0.214 RESID 67 (I): -0.989 -0.203 ----- 0.635 -0.244 -0.041 RESID 68 (P): ----- -0.139 ----- -0.009 1.399 ----- RESID 69 (V): 2.665 0.057 -2.485 1.667 0.308 0.187 RESID 70 (E): 5.544 -0.330 0.628 0.301 0.377 -0.268 RESID 71 (C): -5.488 0.368 0.492 1.048 0.807 -1.063 RESID 72 (E): -1.159 0.085 0.610 0.245 2.201 -0.203 RESID 73 (A): 0.008 0.640 0.466 -0.191 0.359 0.365 RESID 74 (H): -2.260 0.005 -1.265 -0.281 -0.266 0.528 RESID 75 (D): -0.935 0.066 ----- 0.276 0.635 -0.048 RESID 76 (W): -0.782 0.231 ----- -1.366 1.569 0.167 RESID 77 (Y): 1.490 ----- ----- 1.821 -7.948 0.773 RESID 78 (P): ----- -0.377 ----- -0.548 -0.892 ----- RESID 79 (V): -1.554 -0.518 0.694 2.151 -0.560 -0.441 RESID 80 (E): -4.844 -0.100 -0.138 -0.373 0.867 -0.435 RESID 81 (E): -2.221 -0.082 -0.565 0.084 0.962 0.078 RESID 82 (T): -2.587 0.060 ----- 0.231 2.948 0.037 RESID 83 (Q): -3.553 0.639 ----- -0.741 1.842 0.014 RESID 86 (P): ----- 0.332 ----- -0.526 -0.008 ----- RESID 87 (K): 2.613 0.033 -0.221 0.831 -0.143 0.482 RESID 88 (H): -2.274 0.358 -1.578 -0.500 -3.833 0.123 RESID 89 (I): -0.313 -0.261 1.683 0.836 0.228 0.171 RESID 90 (Q): -1.419 1.166 ----- 0.041 0.314 -0.087 RESID 91 (Y): 1.682 0.234 0.422 0.575 0.498 -0.100 RESID 92 (N): -3.736 0.091 -1.805 1.323 1.082 -0.146 RESID 93 (L): -2.682 0.375 1.890 0.433 1.820 -0.447 RESID 94 (L): -2.101 0.234 -0.353 -0.387 1.651 0.158 RESID 95 (I): -3.677 0.464 -0.086 0.345 1.800 0.937 RESID 96 (G): 0.533 ----- -0.386 0.631 ----- 0.417 RESID 97 (E): -3.092 -0.079 -0.034 1.154 0.088 0.077 RESID 98 (G): 1.885 ----- ----- 1.202 ----- -0.052 RESID 99 (P): ----- -0.231 ----- -0.168 -0.480 ----- RESID 100 (C): 4.550 -0.224 -1.319 2.753 -2.099 -0.145 RESID 101 (V): 5.193 0.332 ----- 0.129 -1.686 0.594 RESID 103 (G): ----- ----- 0.194 -0.155 ----- ----- RESID 104 (D): -1.766 0.369 0.842 -1.053 0.157 0.254 RESID 105 (A): 1.210 -0.208 -2.400 0.521 -0.546 -0.381 RESID 106 (G): -0.282 ----- -0.466 0.728 ----- 0.829 RESID 107 (G): -6.443 ----- -0.409 1.465 ----- 0.045 RESID 108 (K): -3.547 -0.038 -0.831 2.062 2.586 0.073 RESID 109 (L): -8.507 -0.307 0.204 -0.527 -0.063 -0.954 RESID 110 (L): -1.384 0.752 0.355 0.697 1.054 0.355 RESID 111 (C): -2.337 0.428 1.211 0.831 1.623 -0.112 RESID 112 (R): -3.704 0.022 -0.574 1.066 0.523 -0.267 RESID 113 (H): 7.505 -0.238 -0.250 2.419 0.178 3.279 RESID 114 (G): 2.563 ----- -3.519 0.469 ----- 0.270 RESID 115 (V): -1.013 0.428 -2.562 -2.002 0.087 -0.019 RESID 116 (I): -5.437 0.036 0.577 1.078 2.088 -0.583 RESID 117 (G): -1.227 ----- -0.373 0.546 ----- 0.312 RESID 118 (I): -6.571 0.094 1.315 0.821 1.599 -0.399 RESID 119 (I): 4.018 0.225 0.916 2.645 3.182 1.360 RESID 120 (T): -1.371 0.459 -2.138 0.162 0.845 1.399 RESID 121 (A): 1.097 0.099 -1.551 0.766 0.794 0.723 RESID 122 (G): -3.415 ----- -0.744 0.890 ----- -0.329 RESID 123 (G): -0.372 ----- 1.893 -0.090 ----- -0.576 RESID 124 (D): -1.656 0.001 -1.089 0.002 -0.565 0.456 RESID 125 (G): -7.233 ----- 1.286 -0.571 ----- -0.306 RESID 126 (H): 0.260 -0.103 -1.181 -0.525 -2.074 0.519 RESID 127 (V): -2.213 -0.163 -3.246 -0.289 -0.533 0.870 RESID 128 (A): -3.723 0.315 -0.025 -1.494 0.646 0.246 RESID 129 (F): 3.297 0.148 0.442 -1.630 -1.911 1.401 RESID 130 (T): 0.585 -0.001 -0.823 1.941 2.003 -0.068 RESID 131 (D): -1.613 0.118 -1.365 -1.934 0.445 0.373 RESID 132 (L): -2.995 0.142 1.312 -1.265 0.942 0.681 RESID 133 (R): -1.991 -0.203 2.434 1.543 -0.924 1.267 RESID 134 (P): ----- -0.143 0.153 0.937 1.265 ----- RESID 135 (Y): -5.950 -0.041 0.239 -2.121 0.162 -1.088 RESID 136 (N): 1.243 -0.053 -0.858 0.287 -0.913 -0.550 RESID 137 (I): 5.306 -0.062 -0.571 0.630 3.599 -0.907 RESID 138 (K): -0.414 0.020 -0.696 -1.390 0.337 -0.228 RESID 139 (A): 3.593 0.053 1.421 -0.319 0.258 0.099 RESID 140 (T): -1.363 0.343 -0.117 -0.748 1.273 0.223 RESID 141 (S): 2.528 0.331 -0.159 -1.054 0.715 -0.688 DATA CS_STAT_INFO N RMS: 3.964 ppm Count: 123 Average Difference: 0.626 +/- 3.931 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 149 Average Difference: -0.063 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 113 Average Difference: 0.278 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 137 Average Difference: -0.053 +/- 1.310 ppm DATA CS_STAT_INFO CB RMS: 1.706 ppm Count: 124 Average Difference: -0.437 +/- 1.655 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 125 Average Difference: -0.117 +/- 0.690 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.778 -0.418 RESID 2 (P): C 178.185 178.185 176.100 2.085 RESID 2 (P): CA 65.722 65.722 62.420 3.302 RESID 2 (P): CB 33.078 33.078 33.335 -0.257 RESID 3 (S): N 112.403 112.403 113.440 -1.037 RESID 3 (S): HA 3.136 3.136 4.660 -1.524 RESID 3 (S): C 172.101 172.101 173.582 -1.481 RESID 3 (S): CA 57.421 57.421 58.395 -0.974 RESID 3 (S): CB 62.812 62.812 63.219 -0.407 RESID 3 (S): H 8.494 8.494 8.249 0.245 RESID 4 (D): N 119.024 119.024 121.256 -2.232 RESID 4 (D): HA 4.438 4.438 4.860 -0.422 RESID 4 (D): C 177.371 177.371 174.589 2.782 RESID 4 (D): CA 54.800 54.800 53.361 1.439 RESID 4 (D): CB 41.495 41.495 41.119 0.376 RESID 4 (D): H 6.841 6.841 8.106 -1.265 RESID 5 (L): N 129.426 129.426 115.108 14.318 RESID 5 (L): HA 4.526 4.526 4.731 -0.205 RESID 5 (L): C 176.246 176.246 174.866 1.380 RESID 5 (L): CA 54.010 54.010 55.322 -1.312 RESID 5 (L): CB 40.690 40.690 43.584 -2.894 RESID 5 (L): H 8.781 8.781 7.522 1.259 RESID 6 (F): HA 4.842 4.842 4.847 -0.005 RESID 6 (F): C 174.584 174.584 175.350 -0.766 RESID 6 (F): CA 56.782 56.782 58.306 -1.524 RESID 6 (F): CB 39.576 39.576 41.587 -2.011 RESID 7 (V): N 118.923 118.923 115.951 2.972 RESID 7 (V): HA 4.528 4.528 4.094 0.434 RESID 7 (V): C 173.989 173.989 173.462 0.527 RESID 7 (V): CA 61.571 61.571 61.925 -0.354 RESID 7 (V): CB 34.826 34.826 34.448 0.378 RESID 7 (V): H 8.586 8.586 7.839 0.747 RESID 8 (H): N 132.990 132.990 124.991 7.999 RESID 8 (H): HA 5.997 5.997 5.424 0.573 RESID 8 (H): C 174.184 174.184 175.440 -1.256 RESID 8 (H): CA 53.113 53.113 53.921 -0.808 RESID 8 (H): CB 33.889 33.889 31.613 2.276 RESID 8 (H): H 10.809 10.809 8.599 2.210 RESID 9 (T): N 118.112 118.112 117.757 0.355 RESID 9 (T): HA 5.343 5.343 4.771 0.572 RESID 9 (T): C 175.788 175.788 174.715 1.073 RESID 9 (T): CA 59.768 59.768 61.148 -1.380 RESID 9 (T): CB 70.673 70.673 70.051 0.622 RESID 9 (T): H 9.512 9.512 9.009 0.503 RESID 10 (E): N 117.927 117.927 126.115 -8.188 RESID 10 (E): HA 4.096 4.096 3.795 0.301 RESID 10 (E): C 176.321 176.321 176.300 0.021 RESID 10 (E): CA 59.900 59.900 59.506 0.394 RESID 10 (E): CB 29.983 29.983 27.603 2.380 RESID 10 (E): H 8.812 8.812 9.329 -0.517 RESID 11 (Q): N 110.877 110.877 119.789 -8.912 RESID 11 (Q): HA 4.621 4.621 4.880 -0.259 RESID 11 (Q): C 175.391 175.391 173.905 1.486 RESID 11 (Q): CA 56.071 56.071 55.246 0.825 RESID 11 (Q): CB 31.963 31.963 31.440 0.523 RESID 11 (Q): H 7.797 7.797 8.304 -0.507 RESID 12 (A): N 122.143 122.143 123.047 -0.904 RESID 12 (A): HA 5.049 5.049 5.465 -0.416 RESID 12 (A): C 174.293 174.293 175.832 -1.539 RESID 12 (A): CA 51.943 51.943 49.982 1.961 RESID 12 (A): CB 23.177 23.177 21.521 1.656 RESID 12 (A): H 7.814 7.814 8.259 -0.445 RESID 13 (I): N 119.589 119.589 126.677 -7.088 RESID 13 (I): HA 5.399 5.399 5.014 0.385 RESID 13 (I): C 174.295 174.295 175.539 -1.244 RESID 13 (I): CA 60.102 60.102 59.965 0.138 RESID 13 (I): CB 41.080 41.080 38.191 2.889 RESID 13 (I): H 9.206 9.206 8.109 1.097 RESID 14 (Y): N 127.337 127.337 129.422 -2.085 RESID 14 (Y): HA 4.853 4.853 4.934 -0.081 RESID 14 (Y): C 172.793 172.793 175.471 -2.678 RESID 14 (Y): CA 56.784 56.784 57.942 -1.158 RESID 14 (Y): CB 39.797 39.797 39.015 0.782 RESID 14 (Y): H 9.794 9.794 9.297 0.497 RESID 15 (K): HA 4.372 4.372 4.191 0.181 RESID 15 (K): CA 55.924 55.924 55.413 0.511 RESID 15 (K): CB 33.563 33.563 37.038 -3.474 RESID 15 (K): H 7.550 7.550 8.170 -0.620 RESID 16 (N): N 107.943 107.943 119.724 -11.781 RESID 16 (N): HA 5.098 5.098 4.712 0.386 RESID 16 (N): C 176.475 176.475 176.655 -0.180 RESID 16 (N): CA 54.072 54.072 53.323 0.749 RESID 16 (N): CB 38.619 38.619 38.067 0.552 RESID 16 (N): H 8.156 8.156 8.164 -0.008 RESID 17 (A): N 127.319 127.319 128.490 -1.171 RESID 17 (A): HA 3.608 3.608 4.176 -0.568 RESID 17 (A): C 180.081 180.081 178.463 1.618 RESID 17 (A): CA 54.282 54.282 54.372 -0.090 RESID 17 (A): CB 17.646 17.646 18.897 -1.251 RESID 17 (A): H 7.573 7.573 8.122 -0.549 RESID 18 (H): N 108.625 108.625 113.526 -4.901 RESID 18 (H): HA 4.504 4.504 4.279 0.225 RESID 18 (H): C 174.182 174.182 175.532 -1.350 RESID 18 (H): CA 57.782 57.782 57.706 0.076 RESID 18 (H): CB 26.798 26.798 29.670 -2.872 RESID 18 (H): H 8.118 8.118 7.826 0.292 RESID 19 (L): N 117.682 117.682 119.437 -1.755 RESID 19 (L): HA 4.444 4.444 4.452 -0.008 RESID 19 (L): C 175.795 175.795 176.638 -0.843 RESID 19 (L): CA 53.309 53.309 54.354 -1.045 RESID 19 (L): CB 42.366 42.366 42.724 -0.358 RESID 19 (L): H 6.677 6.677 7.123 -0.446 RESID 20 (T): N 116.187 116.187 109.657 6.530 RESID 20 (T): HA 4.700 4.700 4.383 0.317 RESID 20 (T): C 171.105 171.105 174.274 -3.169 RESID 20 (T): CA 58.570 58.570 61.811 -3.241 RESID 20 (T): CB 69.724 69.724 70.354 -0.630 RESID 20 (T): H 7.399 7.399 7.189 0.210 RESID 21 (T): N 114.194 114.194 120.133 -5.939 RESID 21 (T): HA 5.124 5.124 3.943 1.181 RESID 21 (T): CA 58.991 58.991 61.742 -2.751 RESID 21 (T): CB 71.564 71.564 68.834 2.731 RESID 21 (T): H 8.410 8.410 7.603 0.807 RESID 22 (P): HA 4.432 4.432 4.493 -0.061 RESID 22 (P): C 175.895 175.895 176.850 -0.955 RESID 22 (P): CA 63.390 63.390 62.739 0.651 RESID 22 (P): CB 32.203 32.203 32.084 0.119 RESID 23 (N): N 119.233 119.233 117.208 2.025 RESID 23 (N): HA 5.032 5.032 4.474 0.558 RESID 23 (N): C 175.963 175.963 175.486 0.477 RESID 23 (N): CA 52.452 52.452 53.724 -1.272 RESID 23 (N): CB 41.420 41.420 38.611 2.809 RESID 23 (N): H 9.227 9.227 8.349 0.878 RESID 24 (D): N 119.074 119.074 118.857 0.217 RESID 24 (D): HA 4.417 4.417 4.642 -0.225 RESID 24 (D): C 176.983 176.983 175.893 1.090 RESID 24 (D): CA 56.942 56.942 54.079 2.863 RESID 24 (D): CB 40.266 40.266 39.788 0.478 RESID 24 (D): H 8.649 8.649 8.616 0.033 RESID 25 (Q): N 116.580 116.580 117.975 -1.395 RESID 25 (Q): HA 4.425 4.425 4.493 -0.068 RESID 25 (Q): C 177.373 177.373 176.637 0.736 RESID 25 (Q): CA 55.419 55.419 55.557 -0.138 RESID 25 (Q): CB 28.933 28.933 30.249 -1.316 RESID 25 (Q): H 9.028 9.028 7.557 1.471 RESID 26 (T): N 122.196 122.196 111.108 11.088 RESID 26 (T): HA 4.779 4.779 4.340 0.439 RESID 26 (T): C 174.583 174.583 174.344 0.239 RESID 26 (T): CA 65.218 65.218 62.865 2.353 RESID 26 (T): CB 68.963 68.963 69.967 -1.004 RESID 26 (T): H 7.692 7.692 7.383 0.309 RESID 27 (I): N 129.367 129.367 118.582 10.785 RESID 27 (I): HA 4.112 4.112 4.293 -0.181 RESID 27 (I): C 175.734 175.734 174.949 0.785 RESID 27 (I): CA 62.558 62.558 61.697 0.861 RESID 27 (I): CB 40.357 40.357 39.631 0.726 RESID 27 (I): H 9.785 9.785 8.039 1.746 RESID 28 (L): N 120.773 120.773 121.090 -0.317 RESID 28 (L): HA 4.506 4.506 4.712 -0.206 RESID 28 (L): C 173.083 173.083 174.514 -1.431 RESID 28 (L): CA 55.337 55.337 54.092 1.245 RESID 28 (L): CB 45.942 45.942 44.850 1.092 RESID 28 (L): H 7.814 7.814 7.683 0.131 RESID 29 (L): N 128.285 128.285 122.016 6.269 RESID 29 (L): HA 4.798 4.798 5.257 -0.459 RESID 29 (L): C 174.589 174.589 175.119 -0.530 RESID 29 (L): CA 54.133 54.133 54.031 0.102 RESID 29 (L): CB 43.909 43.909 45.785 -1.876 RESID 29 (L): H 8.653 8.653 8.156 0.497 RESID 30 (A): N 132.532 132.532 125.147 7.385 RESID 30 (A): HA 4.995 4.995 4.906 0.089 RESID 30 (A): C 177.994 177.994 177.171 0.823 RESID 30 (A): CA 49.621 49.621 50.593 -0.972 RESID 30 (A): CB 18.022 18.022 20.712 -2.690 RESID 30 (A): H 9.179 9.179 8.589 0.590 RESID 31 (L): N 126.651 126.651 122.890 3.761 RESID 31 (L): HA 4.619 4.619 4.286 0.333 RESID 31 (L): CA 59.032 59.032 56.554 2.478 RESID 31 (L): CB 41.356 41.356 40.663 0.693 RESID 31 (L): H 8.828 8.828 8.922 -0.094 RESID 32 (T): HA 4.283 4.283 4.152 0.131 RESID 32 (T): C 173.341 173.341 175.806 -2.465 RESID 32 (T): CA 63.443 63.443 64.437 -0.994 RESID 32 (T): CB 68.639 68.639 68.828 -0.189 RESID 32 (T): H 8.105 8.105 7.862 0.243 RESID 33 (A): N 122.960 122.960 121.059 1.901 RESID 33 (A): HA 5.301 5.301 4.615 0.685 RESID 33 (A): C 175.467 175.467 176.747 -1.280 RESID 33 (A): CA 50.782 50.782 51.475 -0.693 RESID 33 (A): CB 20.256 20.256 19.642 0.614 RESID 33 (A): H 7.328 7.328 8.235 -0.907 RESID 34 (D): N 115.713 115.713 116.975 -1.262 RESID 34 (D): HA 4.194 4.194 4.527 -0.333 RESID 34 (D): C 175.750 175.750 174.536 1.214 RESID 34 (D): CA 55.269 55.269 55.623 -0.354 RESID 34 (D): CB 40.525 40.525 40.023 0.502 RESID 34 (D): H 7.927 7.927 8.051 -0.124 RESID 35 (L): N 119.485 119.485 118.147 1.338 RESID 35 (L): HA 5.102 5.102 4.905 0.197 RESID 35 (L): C 173.060 173.060 174.257 -1.197 RESID 35 (L): CA 54.268 54.268 53.548 0.720 RESID 35 (L): CB 47.326 47.326 46.178 1.147 RESID 35 (L): H 7.820 7.820 7.447 0.373 RESID 36 (Q): N 127.748 127.748 118.872 8.876 RESID 36 (Q): HA 4.790 4.790 5.131 -0.341 RESID 36 (Q): C 173.161 173.161 173.968 -0.807 RESID 36 (Q): CA 55.286 55.286 53.573 1.713 RESID 36 (Q): CB 32.594 32.594 33.011 -0.417 RESID 36 (Q): H 9.050 9.050 8.782 0.268 RESID 37 (I): N 125.606 125.606 120.122 5.484 RESID 37 (I): HA 4.807 4.807 4.533 0.274 RESID 37 (I): C 174.921 174.921 174.518 0.403 RESID 37 (I): CA 59.869 59.869 58.248 1.621 RESID 37 (I): CB 39.750 39.750 39.216 0.534 RESID 37 (I): H 8.828 8.828 8.450 0.378 RESID 38 (D): N 128.163 128.163 124.351 3.812 RESID 38 (D): HA 5.259 5.259 4.893 0.366 RESID 38 (D): C 176.122 176.122 175.074 1.048 RESID 38 (D): CA 52.316 52.316 51.833 0.483 RESID 38 (D): CB 43.251 43.251 44.890 -1.639 RESID 38 (D): H 9.226 9.226 8.012 1.214 RESID 39 (G): N 107.273 107.273 107.151 0.122 RESID 39 (G): C 171.808 171.808 173.037 -1.229 RESID 39 (G): CA 45.108 45.108 44.404 0.704 RESID 39 (G): H 8.682 8.682 8.598 0.084 RESID 40 (C): N 114.602 114.602 119.742 -5.140 RESID 40 (C): HA 4.832 4.832 4.525 0.307 RESID 40 (C): CA 55.517 55.517 58.654 -3.137 RESID 40 (C): CB 30.872 30.872 30.618 0.254 RESID 40 (C): H 7.784 7.784 8.126 -0.342 RESID 41 (D): N 121.388 121.388 123.664 -2.276 RESID 41 (D): HA 4.618 4.618 4.765 -0.147 RESID 41 (D): CA 54.808 54.808 54.565 0.243 RESID 41 (D): CB 41.299 41.299 41.107 0.192 RESID 41 (D): H 8.496 8.496 8.473 0.023 RESID 42 (Q): N 118.506 118.506 119.749 -1.243 RESID 42 (Q): HA 4.900 4.900 4.654 0.246 RESID 42 (Q): CA 52.529 52.529 53.158 -0.629 RESID 42 (Q): CB 30.580 30.580 28.583 1.997 RESID 42 (Q): H 7.592 7.592 7.966 -0.374 RESID 43 (P): HA 4.438 4.438 4.476 -0.038 RESID 43 (P): CA 63.283 63.283 62.722 0.561 RESID 43 (P): CB 32.178 32.178 32.462 -0.284 RESID 44 (G): N 109.062 109.062 106.462 2.600 RESID 44 (G): CA 45.265 45.265 44.752 0.513 RESID 44 (G): H 8.249 8.249 8.067 0.182 RESID 45 (P): HA 4.535 4.535 4.407 0.128 RESID 45 (P): CA 63.511 63.511 63.441 0.070 RESID 45 (P): CB 33.193 33.193 31.862 1.331 RESID 46 (D): N 121.254 121.254 121.547 -0.293 RESID 46 (D): HA 4.784 4.784 4.426 0.358 RESID 46 (D): C 174.555 174.555 175.467 -0.912 RESID 46 (D): CA 55.268 55.268 55.269 -0.001 RESID 46 (D): CB 43.360 43.360 41.223 2.137 RESID 46 (D): H 8.533 8.533 8.292 0.241 RESID 47 (N): N 118.452 118.452 121.926 -3.474 RESID 47 (N): HA 4.912 4.912 4.862 0.050 RESID 47 (N): C 172.394 172.394 174.517 -2.123 RESID 47 (N): CA 52.877 52.877 52.048 0.829 RESID 47 (N): CB 42.185 42.185 39.239 2.946 RESID 47 (N): H 8.668 8.668 8.421 0.247 RESID 48 (I): N 126.910 126.910 125.326 1.584 RESID 48 (I): HA 5.269 5.269 3.963 1.306 RESID 48 (I): CA 57.457 57.457 60.958 -3.501 RESID 48 (I): CB 39.411 39.411 37.422 1.989 RESID 48 (I): H 8.377 8.377 8.296 0.081 RESID 49 (P): HA 4.571 4.571 4.469 0.102 RESID 49 (P): CA 62.019 62.019 62.480 -0.461 RESID 49 (P): CB 34.068 34.068 32.647 1.421 RESID 50 (D): N 117.512 117.512 116.775 0.737 RESID 50 (D): HA 4.847 4.847 4.904 -0.057 RESID 50 (D): C 175.105 175.105 175.141 -0.036 RESID 50 (D): CA 52.186 52.186 54.177 -1.991 RESID 50 (D): CB 40.206 40.206 40.678 -0.472 RESID 50 (D): H 7.928 7.928 8.498 -0.570 RESID 51 (C): N 117.841 117.841 119.037 -1.196 RESID 51 (C): HA 4.645 4.645 4.663 -0.018 RESID 51 (C): C 173.952 173.952 173.288 0.664 RESID 51 (C): CA 57.079 57.079 59.448 -2.369 RESID 51 (C): CB 31.834 31.834 29.399 2.435 RESID 51 (C): H 6.998 6.998 8.352 -1.354 RESID 52 (D): N 113.831 113.831 121.581 -7.750 RESID 52 (D): HA 4.790 4.790 4.373 0.417 RESID 52 (D): C 177.522 177.522 175.094 2.428 RESID 52 (D): CA 52.266 52.266 54.710 -2.444 RESID 52 (D): CB 41.108 41.108 37.937 3.171 RESID 52 (D): H 7.839 7.839 8.679 -0.840 RESID 53 (C): N 120.924 120.924 118.098 2.826 RESID 53 (C): HA 4.176 4.176 4.411 -0.235 RESID 53 (C): C 177.320 177.320 176.034 1.286 RESID 53 (C): CA 62.456 62.456 59.229 3.227 RESID 53 (C): CB 31.077 31.077 28.802 2.275 RESID 53 (C): H 8.180 8.180 8.266 -0.086 RESID 54 (T): N 108.381 108.381 112.636 -4.255 RESID 54 (T): HA 4.168 4.168 4.480 -0.312 RESID 54 (T): C 172.044 172.044 175.002 -2.958 RESID 54 (T): CA 60.645 60.645 63.930 -3.285 RESID 54 (T): CB 69.425 69.425 69.738 -0.313 RESID 54 (T): H 8.728 8.728 8.189 0.539 RESID 55 (S): N 114.465 114.465 119.088 -4.623 RESID 55 (S): HA 4.906 4.906 4.982 -0.076 RESID 55 (S): C 172.897 172.897 174.370 -1.473 RESID 55 (S): CA 56.279 56.279 57.316 -1.037 RESID 55 (S): CB 66.156 66.156 63.828 2.328 RESID 55 (S): H 7.433 7.433 7.960 -0.527 RESID 56 (G): N 106.492 106.492 113.682 -7.190 RESID 56 (G): C 172.400 172.400 172.287 0.113 RESID 56 (G): CA 46.778 46.778 44.300 2.478 RESID 56 (G): H 8.431 8.431 8.565 -0.134 RESID 57 (C): N 123.907 123.907 117.304 6.603 RESID 57 (C): HA 5.755 5.755 5.692 0.063 RESID 57 (C): C 171.012 171.012 173.063 -2.051 RESID 57 (C): CA 54.317 54.317 56.891 -2.574 RESID 57 (C): CB 32.040 32.040 30.674 1.366 RESID 57 (C): H 9.782 9.782 8.558 1.224 RESID 58 (Y): N 121.251 121.251 121.806 -0.555 RESID 58 (Y): HA 6.413 6.413 5.575 0.838 RESID 58 (Y): C 172.177 172.177 173.478 -1.301 RESID 58 (Y): CA 54.179 54.179 54.139 0.040 RESID 58 (Y): CB 44.751 44.751 41.680 3.071 RESID 58 (Y): H 9.324 9.324 8.936 0.388 RESID 59 (Y): N 119.921 119.921 124.562 -4.641 RESID 59 (Y): HA 3.155 3.155 3.595 -0.440 RESID 59 (Y): C 173.490 173.490 174.367 -0.877 RESID 59 (Y): CA 56.439 56.439 56.639 -0.200 RESID 59 (Y): CB 38.280 38.280 37.156 1.124 RESID 59 (Y): H 7.851 7.851 7.656 0.195 RESID 60 (S): N 122.333 122.333 123.214 -0.881 RESID 60 (S): HA 4.286 4.286 4.072 0.214 RESID 60 (S): C 174.282 174.282 175.064 -0.782 RESID 60 (S): CA 54.201 54.201 57.088 -2.887 RESID 60 (S): CB 63.429 63.429 62.588 0.841 RESID 60 (S): H 7.184 7.184 8.046 -0.862 RESID 61 (R): N 131.876 131.876 128.884 2.992 RESID 61 (R): HA 3.755 3.755 3.657 0.098 RESID 61 (R): C 179.454 179.454 177.597 1.857 RESID 61 (R): CA 58.733 58.733 58.412 0.321 RESID 61 (R): CB 29.216 29.216 30.086 -0.870 RESID 61 (R): H 9.058 9.058 8.510 0.548 RESID 62 (S): N 115.806 115.806 114.316 1.490 RESID 62 (S): HA 4.021 4.021 4.184 -0.163 RESID 62 (S): C 177.405 177.405 175.402 2.003 RESID 62 (S): CA 60.787 60.787 60.944 -0.157 RESID 62 (S): CB 60.994 60.994 63.336 -2.342 RESID 62 (S): H 8.933 8.933 8.048 0.885 RESID 63 (L): N 120.142 120.142 119.496 0.646 RESID 63 (L): HA 4.315 4.315 4.468 -0.153 RESID 63 (L): C 175.462 175.462 176.675 -1.213 RESID 63 (L): CA 54.589 54.589 53.892 0.697 RESID 63 (L): CB 41.583 41.583 41.345 0.238 RESID 63 (L): H 7.372 7.372 7.337 0.035 RESID 64 (D): N 124.723 124.723 118.347 6.376 RESID 64 (D): HA 4.308 4.308 4.123 0.185 RESID 64 (D): C 174.405 174.405 174.732 -0.327 RESID 64 (D): CA 54.269 54.269 55.290 -1.021 RESID 64 (D): CB 39.892 39.892 40.027 -0.135 RESID 64 (D): H 8.122 8.122 7.705 0.417 RESID 65 (R): N 111.932 111.932 113.294 -1.362 RESID 65 (R): HA 4.648 4.648 4.698 -0.050 RESID 65 (R): C 172.842 172.842 174.303 -1.461 RESID 65 (R): CA 54.327 54.327 54.975 -0.648 RESID 65 (R): CB 33.013 33.013 31.515 1.498 RESID 65 (R): H 7.434 7.434 7.596 -0.162 RESID 66 (Y): N 121.286 121.286 122.086 -0.800 RESID 66 (Y): HA 4.821 4.821 4.810 0.011 RESID 66 (Y): C 176.123 176.123 176.441 -0.318 RESID 66 (Y): CA 56.752 56.752 59.334 -2.582 RESID 66 (Y): CB 41.877 41.877 39.167 2.710 RESID 66 (Y): H 8.068 8.068 8.695 -0.627 RESID 67 (I): N 119.080 119.080 120.179 -1.099 RESID 67 (I): HA 4.620 4.620 4.844 -0.224 RESID 67 (I): CA 57.840 57.840 57.230 0.610 RESID 67 (I): CB 41.191 41.191 41.391 -0.200 RESID 67 (I): H 8.640 8.640 8.670 -0.030 RESID 68 (P): HA 4.772 4.772 4.972 -0.200 RESID 68 (P): CA 62.709 62.709 62.653 0.056 RESID 68 (P): CB 32.923 32.923 31.162 1.761 RESID 69 (V): N 120.668 120.668 116.289 4.379 RESID 69 (V): HA 4.764 4.764 4.666 0.098 RESID 69 (V): C 171.299 171.299 173.910 -2.611 RESID 69 (V): CA 60.758 60.758 59.027 1.731 RESID 69 (V): CB 36.158 36.158 35.814 0.344 RESID 69 (V): H 8.866 8.866 8.731 0.135 RESID 70 (E): N 127.352 127.352 121.883 5.469 RESID 70 (E): HA 4.694 4.694 5.119 -0.425 RESID 70 (E): C 176.084 176.084 175.430 0.654 RESID 70 (E): CA 55.438 55.438 55.268 0.170 RESID 70 (E): CB 31.941 31.941 31.692 0.249 RESID 70 (E): H 8.303 8.303 8.579 -0.276 RESID 71 (C): N 118.985 118.985 122.728 -3.743 RESID 71 (C): HA 5.283 5.283 5.256 0.027 RESID 71 (C): C 173.987 173.987 173.436 0.551 RESID 71 (C): CA 56.927 56.927 55.722 1.204 RESID 71 (C): CB 32.056 32.056 32.143 -0.087 RESID 71 (C): H 8.044 8.044 9.208 -1.164 RESID 72 (E): N 119.188 119.188 118.517 0.671 RESID 72 (E): HA 4.550 4.550 4.554 -0.004 RESID 72 (E): C 175.540 175.540 174.814 0.726 RESID 72 (E): CA 54.422 54.422 54.112 0.310 RESID 72 (E): CB 32.723 32.723 31.193 1.530 RESID 72 (E): H 8.651 8.651 8.799 -0.148 RESID 73 (A): N 128.127 128.127 127.497 0.630 RESID 73 (A): HA 4.894 4.894 4.705 0.189 RESID 73 (A): C 177.065 177.065 176.739 0.326 RESID 73 (A): CA 51.934 51.934 51.175 0.759 RESID 73 (A): CB 19.744 19.744 19.848 -0.104 RESID 73 (A): H 8.825 8.825 8.429 0.396 RESID 74 (H): N 120.049 120.049 122.541 -2.492 RESID 74 (H): HA 4.730 4.730 4.753 -0.023 RESID 74 (H): C 173.973 173.973 175.282 -1.309 RESID 74 (H): CA 54.940 54.940 54.104 0.836 RESID 74 (H): CB 32.641 32.641 32.308 0.333 RESID 74 (H): H 8.813 8.813 8.375 0.438 RESID 75 (D): N 125.469 125.469 124.434 1.035 RESID 75 (D): HA 4.619 4.619 4.509 0.110 RESID 75 (D): CA 57.576 57.576 57.357 0.219 RESID 75 (D): CB 42.215 42.215 41.346 0.869 RESID 75 (D): H 8.951 8.951 8.976 -0.025 RESID 76 (W): N 113.768 113.768 113.408 0.360 RESID 76 (W): HA 5.455 5.455 4.756 0.699 RESID 76 (W): CA 54.833 54.833 56.297 -1.464 RESID 76 (W): CB 31.701 31.701 29.997 1.704 RESID 76 (W): H 7.574 7.574 7.130 0.444 RESID 77 (Y): N 122.650 122.650 121.546 1.104 RESID 77 (Y): CA 57.248 57.248 55.302 1.946 RESID 77 (Y): CB 33.700 33.700 41.501 -7.801 RESID 77 (Y): H 8.981 8.981 7.872 1.109 RESID 78 (P): HA 4.493 4.493 4.747 -0.254 RESID 78 (P): CA 62.242 62.242 62.954 -0.712 RESID 78 (P): CB 31.237 31.237 32.080 -0.843 RESID 79 (V): N 123.871 123.871 125.196 -1.325 RESID 79 (V): HA 3.953 3.953 4.439 -0.486 RESID 79 (V): C 174.991 174.991 174.542 0.449 RESID 79 (V): CA 61.545 61.545 59.551 1.994 RESID 79 (V): CB 33.090 33.090 33.675 -0.585 RESID 79 (V): H 8.512 8.512 9.008 -0.496 RESID 80 (E): N 124.050 124.050 128.302 -4.252 RESID 80 (E): HA 4.072 4.072 4.167 -0.095 RESID 80 (E): C 175.607 175.607 175.390 0.217 RESID 80 (E): CA 56.291 56.291 56.969 -0.678 RESID 80 (E): CB 30.272 30.272 30.066 0.206 RESID 80 (E): H 8.068 8.068 8.566 -0.498 RESID 81 (E): N 120.701 120.701 121.091 -0.390 RESID 81 (E): HA 4.194 4.194 4.259 -0.065 RESID 81 (E): C 175.817 175.817 176.285 -0.468 RESID 81 (E): CA 57.390 57.390 57.434 -0.045 RESID 81 (E): CB 30.713 30.713 29.291 1.422 RESID 81 (E): H 8.751 8.751 8.714 0.037 RESID 82 (T): N 115.162 115.162 118.816 -3.654 RESID 82 (T): HA 4.688 4.688 4.307 0.381 RESID 82 (T): CA 60.041 60.041 61.885 -1.844 RESID 82 (T): CB 73.866 73.866 69.454 4.412 RESID 82 (T): H 8.631 8.631 8.663 -0.032 RESID 83 (Q): N 116.650 116.650 118.835 -2.185 RESID 83 (Q): HA 4.629 4.629 3.996 0.633 RESID 83 (Q): CA 57.643 57.643 58.440 -0.796 RESID 83 (Q): CB 30.537 30.537 27.734 2.803 RESID 83 (Q): H 8.714 8.714 8.748 -0.034 RESID 86 (P): HA 4.779 4.779 4.553 0.226 RESID 86 (P): CA 62.018 62.018 62.621 -0.603 RESID 86 (P): CB 32.818 32.818 32.631 0.187 RESID 87 (K): N 123.136 123.136 120.282 2.854 RESID 87 (K): HA 4.545 4.545 4.523 0.022 RESID 87 (K): C 176.411 176.411 176.581 -0.170 RESID 87 (K): CA 57.800 57.800 56.956 0.844 RESID 87 (K): CB 32.322 32.322 32.304 0.018 RESID 87 (K): H 8.936 8.936 8.221 0.715 RESID 88 (H): N 119.788 119.788 122.974 -3.186 RESID 88 (H): HA 4.973 4.973 4.674 0.299 RESID 88 (H): C 171.431 171.431 173.303 -1.872 RESID 88 (H): CA 55.171 55.171 56.048 -0.877 RESID 88 (H): CB 29.695 29.695 32.951 -3.256 RESID 88 (H): H 8.490 8.490 8.383 0.107 RESID 89 (I): N 120.371 120.371 120.538 -0.167 RESID 89 (I): HA 4.453 4.453 4.770 -0.317 RESID 89 (I): C 176.167 176.167 175.584 0.583 RESID 89 (I): CA 60.066 60.066 59.680 0.386 RESID 89 (I): CB 38.855 38.855 40.025 -1.170 RESID 89 (I): H 8.417 8.417 8.172 0.245 RESID 90 (Q): N 122.913 122.913 124.533 -1.620 RESID 90 (Q): HA 5.313 5.313 4.791 0.522 RESID 90 (Q): CA 54.194 54.194 54.063 0.131 RESID 90 (Q): CB 32.780 32.780 30.943 1.837 RESID 90 (Q): H 8.286 8.286 8.829 -0.543 RESID 91 (Y): N 117.779 117.779 117.168 0.611 RESID 91 (Y): HA 5.394 5.394 4.999 0.395 RESID 91 (Y): C 175.762 175.762 174.885 0.877 RESID 91 (Y): CA 56.672 56.672 58.062 -1.390 RESID 91 (Y): CB 41.701 41.701 42.636 -0.935 RESID 91 (Y): H 8.086 8.086 8.403 -0.317 RESID 92 (N): N 113.182 113.182 116.526 -3.344 RESID 92 (N): HA 4.558 4.558 4.367 0.191 RESID 92 (N): C 172.369 172.369 174.062 -1.693 RESID 92 (N): CA 55.522 55.522 54.108 1.414 RESID 92 (N): CB 37.732 37.732 36.731 1.000 RESID 92 (N): H 8.529 8.529 8.635 -0.106 RESID 93 (L): N 117.359 117.359 118.694 -1.335 RESID 93 (L): HA 5.455 5.455 4.869 0.586 RESID 93 (L): C 177.709 177.709 175.668 2.041 RESID 93 (L): CA 54.341 54.341 54.428 -0.087 RESID 93 (L): CB 47.006 47.006 43.621 3.385 RESID 93 (L): H 7.846 7.846 7.533 0.313 RESID 94 (L): N 123.298 123.298 124.788 -1.490 RESID 94 (L): HA 5.014 5.014 4.896 0.118 RESID 94 (L): C 175.771 175.771 176.043 -0.272 RESID 94 (L): CA 53.889 53.889 54.051 -0.162 RESID 94 (L): CB 44.784 44.784 43.730 1.054 RESID 94 (L): H 9.155 9.155 8.439 0.716 RESID 95 (I): N 121.585 121.585 124.484 -2.899 RESID 95 (I): HA 5.166 5.166 4.585 0.581 RESID 95 (I): C 175.885 175.885 175.337 0.548 RESID 95 (I): CA 59.795 59.795 58.884 0.911 RESID 95 (I): CB 39.820 39.820 38.997 0.823 RESID 95 (I): H 8.920 8.920 7.779 1.141 RESID 96 (G): N 115.891 115.891 114.776 1.115 RESID 96 (G): C 171.937 171.937 172.739 -0.802 RESID 96 (G): CA 44.865 44.865 44.757 0.109 RESID 96 (G): H 9.223 9.223 8.913 0.310 RESID 97 (E): N 119.340 119.340 125.729 -6.389 RESID 97 (E): HA 4.831 4.831 4.326 0.505 RESID 97 (E): C 175.567 175.567 175.941 -0.374 RESID 97 (E): CA 55.736 55.736 56.831 -1.095 RESID 97 (E): CB 31.009 31.009 30.185 0.824 RESID 97 (E): H 8.197 8.197 8.559 -0.362 RESID 98 (G): N 113.912 113.912 113.172 0.740 RESID 98 (G): CA 45.089 45.089 43.717 1.372 RESID 98 (G): H 7.767 7.767 7.474 0.293 RESID 99 (P): HA 4.347 4.347 4.568 -0.221 RESID 99 (P): CA 62.396 62.396 62.468 -0.072 RESID 99 (P): CB 32.558 32.558 33.143 -0.585 RESID 100 (C): N 122.972 122.972 119.722 3.250 RESID 100 (C): HA 4.567 4.567 4.786 -0.219 RESID 100 (C): C 172.077 172.077 173.537 -1.460 RESID 100 (C): CA 60.097 60.097 57.984 2.113 RESID 100 (C): CB 28.063 28.063 29.503 -1.440 RESID 100 (C): H 8.219 8.219 8.167 0.052 RESID 101 (V): N 123.973 123.973 120.453 3.520 RESID 101 (V): HA 4.888 4.888 4.560 0.328 RESID 101 (V): CA 58.947 58.947 58.767 0.180 RESID 101 (V): CB 32.322 32.322 33.928 -1.606 RESID 101 (V): H 8.662 8.662 8.221 0.441 RESID 103 (G): C 175.333 175.333 175.381 -0.048 RESID 103 (G): CA 45.683 45.683 45.400 0.283 RESID 104 (D): N 121.740 121.740 124.122 -2.382 RESID 104 (D): HA 4.836 4.836 4.419 0.417 RESID 104 (D): C 176.601 176.601 175.826 0.775 RESID 104 (D): CA 54.700 54.700 56.383 -1.683 RESID 104 (D): CB 41.322 41.322 41.017 0.305 RESID 104 (D): H 8.217 8.217 8.062 0.155 RESID 105 (A): N 121.750 121.750 119.574 2.176 RESID 105 (A): HA 3.707 3.707 4.126 -0.419 RESID 105 (A): C 175.218 175.218 177.732 -2.514 RESID 105 (A): CA 54.002 54.002 53.717 0.285 RESID 105 (A): CB 18.021 18.021 18.621 -0.600 RESID 105 (A): H 7.672 7.672 8.123 -0.451 RESID 106 (G): N 110.675 110.675 111.177 -0.502 RESID 106 (G): C 174.112 174.112 174.423 -0.311 RESID 106 (G): CA 45.354 45.354 44.734 0.620 RESID 106 (G): H 8.781 8.781 8.227 0.554 RESID 107 (G): N 104.052 104.052 109.886 -5.834 RESID 107 (G): C 173.970 173.970 174.124 -0.154 RESID 107 (G): CA 46.405 46.405 44.846 1.558 RESID 107 (G): H 7.727 7.727 7.850 -0.123 RESID 108 (K): N 122.212 122.212 125.732 -3.520 RESID 108 (K): HA 4.442 4.442 4.297 0.145 RESID 108 (K): C 175.056 175.056 175.788 -0.732 RESID 108 (K): CA 58.497 58.497 56.361 2.136 RESID 108 (K): CB 36.053 36.053 33.138 2.915 RESID 108 (K): H 8.553 8.553 8.382 0.171 RESID 109 (L): N 119.300 119.300 128.167 -8.867 RESID 109 (L): HA 4.881 4.881 5.021 -0.140 RESID 109 (L): C 175.017 175.017 174.716 0.301 RESID 109 (L): CA 53.372 53.372 53.822 -0.450 RESID 109 (L): CB 43.275 43.275 43.048 0.227 RESID 109 (L): H 8.065 8.065 8.922 -0.857 RESID 110 (L): N 126.757 126.757 128.178 -1.421 RESID 110 (L): HA 5.498 5.498 4.710 0.788 RESID 110 (L): C 176.125 176.125 175.751 0.374 RESID 110 (L): CA 55.318 55.318 54.641 0.677 RESID 110 (L): CB 44.799 44.799 43.712 1.087 RESID 110 (L): H 9.450 9.450 9.050 0.400 RESID 111 (C): N 118.897 118.897 121.160 -2.263 RESID 111 (C): HA 5.254 5.254 4.830 0.424 RESID 111 (C): C 177.063 177.063 175.836 1.227 RESID 111 (C): CA 57.201 57.201 56.379 0.822 RESID 111 (C): CB 32.532 32.532 30.912 1.620 RESID 111 (C): H 8.575 8.575 8.652 -0.077 RESID 112 (R): N 116.382 116.382 120.143 -3.761 RESID 112 (R): HA 3.918 3.918 3.902 0.016 RESID 112 (R): C 176.892 176.892 177.465 -0.573 RESID 112 (R): CA 59.714 59.714 58.645 1.069 RESID 112 (R): CB 29.874 29.874 29.374 0.500 RESID 112 (R): H 8.350 8.350 8.628 -0.278 RESID 113 (H): N 121.579 121.579 113.976 7.603 RESID 113 (H): HA 4.480 4.480 4.716 -0.236 RESID 113 (H): C 175.439 175.439 175.700 -0.261 RESID 113 (H): CA 58.739 58.739 56.327 2.412 RESID 113 (H): CB 31.050 31.050 30.873 0.177 RESID 113 (H): H 10.445 10.445 7.164 3.281 RESID 114 (G): N 108.273 108.273 105.624 2.649 RESID 114 (G): C 169.307 169.307 173.077 -3.770 RESID 114 (G): CA 45.413 45.413 44.928 0.485 RESID 114 (G): H 7.689 7.689 7.474 0.215 RESID 115 (V): N 120.998 120.998 122.610 -1.612 RESID 115 (V): HA 4.476 4.476 4.066 0.410 RESID 115 (V): C 173.881 173.881 176.531 -2.650 RESID 115 (V): CA 62.513 62.513 64.136 -1.623 RESID 115 (V): CB 32.113 32.113 31.484 0.629 RESID 115 (V): H 8.455 8.455 8.421 0.034 RESID 116 (I): N 114.566 114.566 117.406 -2.840 RESID 116 (I): HA 4.603 4.603 4.617 -0.014 RESID 116 (I): C 175.445 175.445 174.962 0.483 RESID 116 (I): CA 61.470 61.470 60.500 0.970 RESID 116 (I): CB 40.782 40.782 39.214 1.568 RESID 116 (I): H 8.460 8.460 8.921 -0.461 RESID 117 (G): N 106.195 106.195 107.462 -1.267 RESID 117 (G): C 171.664 171.664 171.806 -0.142 RESID 117 (G): CA 46.303 46.303 45.759 0.544 RESID 117 (G): H 7.827 7.827 7.454 0.373 RESID 118 (I): N 109.501 109.501 115.584 -6.083 RESID 118 (I): HA 5.611 5.611 5.441 0.170 RESID 118 (I): C 176.642 176.642 175.542 1.100 RESID 118 (I): CA 58.787 58.787 57.884 0.903 RESID 118 (I): CB 43.351 43.351 42.031 1.320 RESID 118 (I): H 7.571 7.571 8.149 -0.578 RESID 119 (I): N 124.258 124.258 120.254 4.004 RESID 119 (I): HA 3.774 3.774 4.612 -0.838 RESID 119 (I): C 177.447 177.447 176.635 0.812 RESID 119 (I): CA 64.399 64.399 62.271 2.128 RESID 119 (I): CB 39.393 39.393 36.935 2.458 RESID 119 (I): H 9.465 9.465 8.312 1.153 RESID 120 (T): N 122.153 122.153 123.960 -1.807 RESID 120 (T): HA 4.670 4.670 4.572 0.098 RESID 120 (T): C 171.416 171.416 174.043 -2.627 RESID 120 (T): CA 61.440 61.440 61.691 -0.251 RESID 120 (T): CB 70.455 70.455 69.680 0.775 RESID 120 (T): H 9.400 9.400 8.472 0.928 RESID 121 (A): N 124.014 124.014 122.563 1.451 RESID 121 (A): HA 4.583 4.583 4.628 -0.045 RESID 121 (A): C 173.695 173.695 174.798 -1.103 RESID 121 (A): CA 51.833 51.833 51.414 0.419 RESID 121 (A): CB 22.523 22.523 21.388 1.135 RESID 121 (A): H 7.885 7.885 7.256 0.629 RESID 122 (G): N 103.252 103.252 107.425 -4.173 RESID 122 (G): C 172.124 172.124 173.538 -1.414 RESID 122 (G): CA 45.917 45.917 44.903 1.014 RESID 122 (G): H 7.828 7.828 8.132 -0.304 RESID 123 (G): N 107.688 107.688 108.995 -1.307 RESID 123 (G): C 174.470 174.470 172.794 1.676 RESID 123 (G): CA 45.051 45.051 44.966 0.085 RESID 123 (G): H 8.285 8.285 8.896 -0.611 RESID 124 (D): N 120.288 120.288 121.886 -1.598 RESID 124 (D): HA 4.621 4.621 4.716 -0.095 RESID 124 (D): C 176.061 176.061 176.378 -0.317 RESID 124 (D): CA 55.465 55.465 53.686 1.779 RESID 124 (D): CB 40.111 40.111 40.523 -0.412 RESID 124 (D): H 9.054 9.054 8.346 0.708 RESID 125 (G): N 105.482 105.482 111.178 -5.696 RESID 125 (G): C 174.566 174.566 173.101 1.465 RESID 125 (G): CA 45.493 45.493 45.497 -0.004 RESID 125 (G): H 8.567 8.567 8.764 -0.197 RESID 126 (H): N 117.677 117.677 117.627 0.050 RESID 126 (H): HA 5.449 5.449 4.978 0.471 RESID 126 (H): C 172.058 172.058 172.884 -0.826 RESID 126 (H): CA 54.653 54.653 54.653 0.000 RESID 126 (H): CB 31.709 31.709 32.716 -1.007 RESID 126 (H): H 7.852 7.852 7.564 0.288 RESID 127 (V): N 121.145 121.145 123.992 -2.847 RESID 127 (V): HA 4.230 4.230 4.215 0.015 RESID 127 (V): C 170.317 170.317 172.629 -2.312 RESID 127 (V): CA 60.125 60.125 59.391 0.734 RESID 127 (V): CB 34.681 34.681 35.397 -0.716 RESID 127 (V): H 8.857 8.857 8.390 0.467 RESID 128 (A): N 127.867 127.867 129.968 -2.101 RESID 128 (A): HA 5.222 5.222 4.797 0.425 RESID 128 (A): C 175.506 175.506 175.633 -0.127 RESID 128 (A): CA 49.199 49.199 49.601 -0.402 RESID 128 (A): CB 21.731 21.731 21.128 0.603 RESID 128 (A): H 8.400 8.400 8.296 0.104 RESID 129 (F): N 121.202 121.202 117.516 3.686 RESID 129 (F): HA 5.301 5.301 5.215 0.086 RESID 129 (F): C 176.082 176.082 175.586 0.496 RESID 129 (F): CA 54.759 54.759 56.341 -1.582 RESID 129 (F): CB 41.372 41.372 43.320 -1.948 RESID 129 (F): H 9.689 9.689 8.150 1.539 RESID 130 (T): N 121.809 121.809 119.459 2.350 RESID 130 (T): HA 4.573 4.573 4.695 -0.122 RESID 130 (T): C 173.050 173.050 174.219 -1.169 RESID 130 (T): CA 63.487 63.487 62.163 1.323 RESID 130 (T): CB 70.852 70.852 69.646 1.206 RESID 130 (T): H 8.848 8.848 9.176 -0.328 RESID 131 (D): N 128.382 128.382 130.141 -1.759 RESID 131 (D): HA 4.915 4.915 4.928 -0.013 RESID 131 (D): C 175.616 175.616 176.825 -1.209 RESID 131 (D): CA 52.924 52.924 54.977 -2.053 RESID 131 (D): CB 41.513 41.513 41.173 0.340 RESID 131 (D): H 8.722 8.722 8.528 0.194 RESID 132 (L): N 123.250 123.250 125.314 -2.064 RESID 132 (L): HA 4.325 4.325 4.502 -0.177 RESID 132 (L): C 179.704 179.704 178.323 1.381 RESID 132 (L): CA 55.286 55.286 56.178 -0.892 RESID 132 (L): CB 42.640 42.640 42.068 0.572 RESID 132 (L): H 8.788 8.788 8.216 0.572 RESID 133 (R): N 119.561 119.561 121.536 -1.975 RESID 133 (R): HA 3.977 3.977 4.309 -0.332 RESID 133 (R): C 177.476 177.476 176.472 1.004 RESID 133 (R): CA 61.799 61.799 60.904 0.895 RESID 133 (R): CB 27.601 27.601 28.256 -0.655 RESID 133 (R): H 8.961 8.961 7.815 1.146 RESID 134 (P): HA 4.284 4.284 4.341 -0.057 RESID 134 (P): C 175.695 175.695 176.592 -0.897 RESID 134 (P): CA 64.508 64.508 64.245 0.263 RESID 134 (P): CB 31.008 31.008 31.378 -0.370 RESID 135 (Y): N 114.745 114.745 117.934 -3.189 RESID 135 (Y): HA 4.420 4.420 4.515 -0.095 RESID 135 (Y): C 175.146 175.146 175.509 -0.363 RESID 135 (Y): CA 57.322 57.322 59.542 -2.220 RESID 135 (Y): CB 39.549 39.549 39.837 -0.288 RESID 135 (Y): H 7.419 7.419 7.745 -0.326 RESID 136 (N): N 119.088 119.088 116.578 2.510 RESID 136 (N): HA 4.622 4.622 4.892 -0.270 RESID 136 (N): C 175.650 175.650 175.057 0.593 RESID 136 (N): CA 53.601 53.601 51.838 1.763 RESID 136 (N): CB 38.741 38.741 40.549 -1.808 RESID 136 (N): H 7.245 7.245 7.945 -0.700 RESID 137 (I): N 126.031 126.031 121.248 4.783 RESID 137 (I): HA 4.135 4.135 4.273 -0.138 RESID 137 (I): C 175.636 175.636 176.314 -0.678 RESID 137 (I): CA 61.215 61.215 60.403 0.812 RESID 137 (I): CB 38.380 38.380 34.720 3.660 RESID 137 (I): H 7.849 7.849 8.575 -0.726 RESID 138 (K): N 125.271 125.271 124.600 0.671 RESID 138 (K): HA 4.368 4.368 4.460 -0.092 RESID 138 (K): C 176.110 176.110 176.272 -0.162 RESID 138 (K): CA 55.906 55.906 58.627 -2.721 RESID 138 (K): CB 33.564 33.564 32.541 1.023 RESID 138 (K): H 8.171 8.171 8.059 0.112 RESID 139 (A): N 124.226 124.226 120.033 4.193 RESID 139 (A): HA 4.384 4.384 4.370 0.014 RESID 139 (A): C 177.788 177.788 176.473 1.315 RESID 139 (A): CA 52.522 52.522 52.272 0.250 RESID 139 (A): CB 19.531 19.531 19.846 -0.316 RESID 139 (A): H 8.207 8.207 8.218 -0.011 RESID 140 (T): N 112.869 112.869 112.409 0.460 RESID 140 (T): HA 4.390 4.390 4.643 -0.253 RESID 140 (T): C 174.522 174.522 175.155 -0.633 RESID 140 (T): CA 61.685 61.685 60.510 1.175 RESID 140 (T): CB 69.961 69.961 71.520 -1.559 RESID 140 (T): H 8.094 8.094 7.713 0.381 RESID 141 (S): N 118.138 118.138 115.822 2.316 RESID 141 (S): HA 4.500 4.500 4.423 0.077 RESID 141 (S): C 173.503 173.503 174.839 -1.336 RESID 141 (S): CA 58.315 58.315 58.576 -0.261 RESID 141 (S): CB 64.039 64.039 63.567 0.472 RESID 141 (S): H 8.209 8.209 8.456 -0.247 N HA C CA CB H RESID 3 (S): -1.037 -1.524 -1.481 -0.974 -0.407 0.245 RESID 4 (D): -2.232 -0.422 2.782 1.439 0.376 -1.265 RESID 5 (L): 14.318 -0.205 1.380 -1.312 -2.894 1.259 RESID 6 (F): ----- -0.005 -0.766 -1.524 -2.011 ----- RESID 7 (V): 2.972 0.434 0.527 -0.354 0.378 0.747 RESID 8 (H): 7.999 0.573 -1.256 -0.808 2.276 2.210 RESID 9 (T): 0.355 0.572 1.073 -1.380 0.622 0.503 RESID 10 (E): -8.188 0.301 0.021 0.394 2.380 -0.517 RESID 11 (Q): -8.912 -0.259 1.486 0.825 0.523 -0.507 RESID 12 (A): -0.904 -0.416 -1.539 1.961 1.656 -0.445 RESID 13 (I): -7.088 0.385 -1.244 0.138 2.889 1.097 RESID 14 (Y): -2.085 -0.081 -2.678 -1.158 0.782 0.497 RESID 15 (K): ----- 0.181 ----- 0.511 -3.474 -0.620 RESID 16 (N): -11.781 0.386 -0.180 0.749 0.552 -0.008 RESID 17 (A): -1.171 -0.568 1.618 -0.090 -1.251 -0.549 RESID 18 (H): -4.901 0.225 -1.350 0.076 -2.872 0.292 RESID 19 (L): -1.755 -0.008 -0.843 -1.045 -0.358 -0.446 RESID 20 (T): 6.530 0.317 -3.169 -3.241 -0.630 0.210 RESID 21 (T): -5.939 1.181 ----- -2.751 2.731 0.807 RESID 22 (P): ----- -0.061 -0.955 0.651 0.119 ----- RESID 23 (N): 2.025 0.558 0.477 -1.272 2.809 0.878 RESID 24 (D): 0.217 -0.225 1.090 2.863 0.478 0.033 RESID 25 (Q): -1.395 -0.068 0.736 -0.138 -1.316 1.471 RESID 26 (T): 11.088 0.439 0.239 2.353 -1.004 0.309 RESID 27 (I): 10.785 -0.181 0.785 0.861 0.726 1.746 RESID 28 (L): -0.317 -0.206 -1.431 1.245 1.092 0.131 RESID 29 (L): 6.269 -0.459 -0.530 0.102 -1.876 0.497 RESID 30 (A): 7.385 0.089 0.823 -0.972 -2.690 0.590 RESID 31 (L): 3.761 0.333 ----- 2.478 0.693 -0.094 RESID 32 (T): ----- 0.131 -2.465 -0.994 -0.189 0.243 RESID 33 (A): 1.901 0.685 -1.280 -0.693 0.614 -0.907 RESID 34 (D): -1.262 -0.333 1.214 -0.354 0.502 -0.124 RESID 35 (L): 1.338 0.197 -1.197 0.720 1.147 0.373 RESID 36 (Q): 8.876 -0.341 -0.807 1.713 -0.417 0.268 RESID 37 (I): 5.484 0.274 0.403 1.621 0.534 0.378 RESID 38 (D): 3.812 0.366 1.048 0.483 -1.639 1.214 RESID 39 (G): 0.122 ----- -1.229 0.704 ----- 0.084 RESID 40 (C): -5.140 0.307 ----- -3.137 0.254 -0.342 RESID 41 (D): -2.276 -0.147 ----- 0.243 0.192 0.023 RESID 42 (Q): -1.243 0.246 ----- -0.629 1.997 -0.374 RESID 43 (P): ----- -0.038 ----- 0.561 -0.284 ----- RESID 44 (G): 2.600 ----- ----- 0.513 ----- 0.182 RESID 45 (P): ----- 0.128 ----- 0.070 1.331 ----- RESID 46 (D): -0.293 0.358 -0.912 -0.001 2.137 0.241 RESID 47 (N): -3.474 0.050 -2.123 0.829 2.946 0.247 RESID 48 (I): 1.584 1.306 ----- -3.501 1.989 0.081 RESID 49 (P): ----- 0.102 ----- -0.461 1.421 ----- RESID 50 (D): 0.737 -0.057 -0.036 -1.991 -0.472 -0.570 RESID 51 (C): -1.196 -0.018 0.664 -2.369 2.435 -1.354 RESID 52 (D): -7.750 0.417 2.428 -2.444 3.171 -0.840 RESID 53 (C): 2.826 -0.235 1.286 3.227 2.275 -0.086 RESID 54 (T): -4.255 -0.312 -2.958 -3.285 -0.313 0.539 RESID 55 (S): -4.623 -0.076 -1.473 -1.037 2.328 -0.527 RESID 56 (G): -7.190 ----- 0.113 2.478 ----- -0.134 RESID 57 (C): 6.603 0.063 -2.051 -2.574 1.366 1.224 RESID 58 (Y): -0.555 0.838 -1.301 0.040 3.071 0.388 RESID 59 (Y): -4.641 -0.440 -0.877 -0.200 1.124 0.195 RESID 60 (S): -0.881 0.214 -0.782 -2.887 0.841 -0.862 RESID 61 (R): 2.992 0.098 1.857 0.321 -0.870 0.548 RESID 62 (S): 1.490 -0.163 2.003 -0.157 -2.342 0.885 RESID 63 (L): 0.646 -0.153 -1.213 0.697 0.238 0.035 RESID 64 (D): 6.376 0.185 -0.327 -1.021 -0.135 0.417 RESID 65 (R): -1.362 -0.050 -1.461 -0.648 1.498 -0.162 RESID 66 (Y): -0.800 0.011 -0.318 -2.582 2.710 -0.627 RESID 67 (I): -1.099 -0.224 ----- 0.610 -0.200 -0.030 RESID 68 (P): ----- -0.200 ----- 0.056 1.761 ----- RESID 69 (V): 4.379 0.098 -2.611 1.731 0.344 0.135 RESID 70 (E): 5.469 -0.425 0.654 0.170 0.249 -0.276 RESID 71 (C): -3.743 0.027 0.551 1.204 -0.087 -1.164 RESID 72 (E): 0.671 -0.004 0.726 0.310 1.530 -0.148 RESID 73 (A): 0.630 0.189 0.326 0.759 -0.104 0.396 RESID 74 (H): -2.492 -0.023 -1.309 0.836 0.333 0.438 RESID 75 (D): 1.035 0.110 ----- 0.219 0.869 -0.025 RESID 76 (W): 0.360 0.699 ----- -1.464 1.704 0.444 RESID 77 (Y): 1.104 ----- ----- 1.946 -7.801 1.109 RESID 78 (P): ----- -0.254 ----- -0.712 -0.843 ----- RESID 79 (V): -1.325 -0.486 0.449 1.994 -0.585 -0.496 RESID 80 (E): -4.252 -0.095 0.217 -0.678 0.206 -0.498 RESID 81 (E): -0.390 -0.065 -0.468 -0.045 1.422 0.037 RESID 82 (T): -3.654 0.381 ----- -1.844 4.412 -0.032 RESID 83 (Q): -2.185 0.633 ----- -0.796 2.803 -0.034 RESID 86 (P): ----- 0.226 ----- -0.603 0.187 ----- RESID 87 (K): 2.854 0.022 -0.170 0.844 0.018 0.715 RESID 88 (H): -3.186 0.299 -1.872 -0.877 -3.256 0.107 RESID 89 (I): -0.167 -0.317 0.583 0.386 -1.170 0.245 RESID 90 (Q): -1.620 0.522 ----- 0.131 1.837 -0.543 RESID 91 (Y): 0.611 0.395 0.877 -1.390 -0.935 -0.317 RESID 92 (N): -3.344 0.191 -1.693 1.414 1.000 -0.106 RESID 93 (L): -1.335 0.586 2.041 -0.087 3.385 0.313 RESID 94 (L): -1.490 0.118 -0.272 -0.162 1.054 0.716 RESID 95 (I): -2.899 0.581 0.548 0.911 0.823 1.141 RESID 96 (G): 1.115 ----- -0.802 0.109 ----- 0.310 RESID 97 (E): -6.389 0.505 -0.374 -1.095 0.824 -0.362 RESID 98 (G): 0.740 ----- ----- 1.372 ----- 0.293 RESID 99 (P): ----- -0.221 ----- -0.072 -0.585 ----- RESID 100 (C): 3.250 -0.219 -1.460 2.113 -1.440 0.052 RESID 101 (V): 3.520 0.328 ----- 0.180 -1.606 0.441 RESID 103 (G): ----- ----- -0.048 0.283 ----- ----- RESID 104 (D): -2.382 0.417 0.775 -1.683 0.305 0.155 RESID 105 (A): 2.176 -0.419 -2.514 0.285 -0.600 -0.451 RESID 106 (G): -0.502 ----- -0.311 0.620 ----- 0.554 RESID 107 (G): -5.834 ----- -0.154 1.558 ----- -0.123 RESID 108 (K): -3.520 0.145 -0.732 2.136 2.915 0.171 RESID 109 (L): -8.867 -0.140 0.301 -0.450 0.227 -0.857 RESID 110 (L): -1.421 0.788 0.374 0.677 1.087 0.400 RESID 111 (C): -2.263 0.424 1.227 0.822 1.620 -0.077 RESID 112 (R): -3.761 0.016 -0.573 1.069 0.500 -0.278 RESID 113 (H): 7.603 -0.236 -0.261 2.412 0.177 3.281 RESID 114 (G): 2.649 ----- -3.770 0.485 ----- 0.215 RESID 115 (V): -1.612 0.410 -2.650 -1.623 0.629 0.034 RESID 116 (I): -2.840 -0.014 0.483 0.970 1.568 -0.461 RESID 117 (G): -1.267 ----- -0.142 0.544 ----- 0.373 RESID 118 (I): -6.083 0.170 1.100 0.903 1.320 -0.578 RESID 119 (I): 4.004 -0.838 0.812 2.128 2.458 1.153 RESID 120 (T): -1.807 0.098 -2.627 -0.251 0.775 0.928 RESID 121 (A): 1.451 -0.045 -1.103 0.419 1.135 0.629 RESID 122 (G): -4.173 ----- -1.414 1.014 ----- -0.304 RESID 123 (G): -1.307 ----- 1.676 0.085 ----- -0.611 RESID 124 (D): -1.598 -0.095 -0.317 1.779 -0.412 0.708 RESID 125 (G): -5.696 ----- 1.465 -0.004 ----- -0.197 RESID 126 (H): 0.050 0.471 -0.826 0.000 -1.007 0.288 RESID 127 (V): -2.847 0.015 -2.312 0.734 -0.716 0.467 RESID 128 (A): -2.101 0.425 -0.127 -0.402 0.603 0.104 RESID 129 (F): 3.686 0.086 0.496 -1.582 -1.948 1.539 RESID 130 (T): 2.350 -0.122 -1.169 1.323 1.206 -0.328 RESID 131 (D): -1.759 -0.013 -1.209 -2.053 0.340 0.194 RESID 132 (L): -2.064 -0.177 1.381 -0.892 0.572 0.572 RESID 133 (R): -1.975 -0.332 1.004 0.895 -0.655 1.146 RESID 134 (P): ----- -0.057 -0.897 0.263 -0.370 ----- RESID 135 (Y): -3.189 -0.095 -0.363 -2.220 -0.288 -0.326 RESID 136 (N): 2.510 -0.270 0.593 1.763 -1.808 -0.700 RESID 137 (I): 4.783 -0.138 -0.678 0.812 3.660 -0.726 RESID 138 (K): 0.671 -0.092 -0.162 -2.721 1.023 0.112 RESID 139 (A): 4.193 0.014 1.315 0.250 -0.316 -0.011 RESID 140 (T): 0.460 -0.253 -0.633 1.175 -1.559 0.381 RESID 141 (S): 2.316 0.077 -1.336 -0.261 0.472 -0.247 DATA CS_STAT_INFO N RMS: 4.255 ppm Count: 123 Average Difference: 0.222 +/- 4.266 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 149 Average Difference: -0.044 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 113 Average Difference: 0.279 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 137 Average Difference: -0.036 +/- 1.405 ppm DATA CS_STAT_INFO CB RMS: 1.722 ppm Count: 124 Average Difference: -0.392 +/- 1.684 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 125 Average Difference: -0.158 +/- 0.676 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.939 -0.579 RESID 2 (P): C 178.185 178.185 175.822 2.363 RESID 2 (P): CA 65.722 65.722 62.764 2.958 RESID 2 (P): CB 33.078 33.078 33.356 -0.278 RESID 3 (S): N 112.403 112.403 114.609 -2.206 RESID 3 (S): HA 3.136 3.136 4.712 -1.576 RESID 3 (S): C 172.101 172.101 172.621 -0.520 RESID 3 (S): CA 57.421 57.421 57.905 -0.484 RESID 3 (S): CB 62.812 62.812 64.442 -1.630 RESID 3 (S): H 8.494 8.494 8.515 -0.021 RESID 4 (D): N 119.024 119.024 125.652 -6.628 RESID 4 (D): HA 4.438 4.438 4.857 -0.419 RESID 4 (D): C 177.371 177.371 174.744 2.627 RESID 4 (D): CA 54.800 54.800 54.317 0.483 RESID 4 (D): CB 41.495 41.495 43.117 -1.623 RESID 4 (D): H 6.841 6.841 8.493 -1.652 RESID 5 (L): N 129.426 129.426 123.940 5.486 RESID 5 (L): HA 4.526 4.526 4.618 -0.092 RESID 5 (L): C 176.246 176.246 175.328 0.918 RESID 5 (L): CA 54.010 54.010 54.571 -0.561 RESID 5 (L): CB 40.690 40.690 40.622 0.068 RESID 5 (L): H 8.781 8.781 8.491 0.290 RESID 6 (F): HA 4.842 4.842 4.865 -0.023 RESID 6 (F): C 174.584 174.584 173.192 1.392 RESID 6 (F): CA 56.782 56.782 56.940 -0.158 RESID 6 (F): CB 39.576 39.576 39.984 -0.408 RESID 7 (V): N 118.923 118.923 122.316 -3.393 RESID 7 (V): HA 4.528 4.528 4.285 0.243 RESID 7 (V): C 173.989 173.989 173.898 0.091 RESID 7 (V): CA 61.571 61.571 61.184 0.387 RESID 7 (V): CB 34.826 34.826 35.476 -0.650 RESID 7 (V): H 8.586 8.586 8.349 0.237 RESID 8 (H): N 132.990 132.990 122.402 10.588 RESID 8 (H): HA 5.997 5.997 5.557 0.440 RESID 8 (H): C 174.184 174.184 174.310 -0.126 RESID 8 (H): CA 53.113 53.113 53.614 -0.500 RESID 8 (H): CB 33.889 33.889 32.569 1.320 RESID 8 (H): H 10.809 10.809 8.332 2.477 RESID 9 (T): N 118.112 118.112 115.894 2.218 RESID 9 (T): HA 5.343 5.343 4.760 0.583 RESID 9 (T): C 175.788 175.788 175.015 0.773 RESID 9 (T): CA 59.768 59.768 60.750 -0.982 RESID 9 (T): CB 70.673 70.673 70.994 -0.321 RESID 9 (T): H 9.512 9.512 8.819 0.693 RESID 10 (E): N 117.927 117.927 125.559 -7.632 RESID 10 (E): HA 4.096 4.096 3.811 0.285 RESID 10 (E): C 176.321 176.321 176.324 -0.003 RESID 10 (E): CA 59.900 59.900 59.502 0.398 RESID 10 (E): CB 29.983 29.983 27.943 2.040 RESID 10 (E): H 8.812 8.812 9.148 -0.336 RESID 11 (Q): N 110.877 110.877 120.020 -9.143 RESID 11 (Q): HA 4.621 4.621 4.722 -0.101 RESID 11 (Q): C 175.391 175.391 173.570 1.821 RESID 11 (Q): CA 56.071 56.071 55.135 0.937 RESID 11 (Q): CB 31.963 31.963 31.469 0.494 RESID 11 (Q): H 7.797 7.797 8.428 -0.631 RESID 12 (A): N 122.143 122.143 122.993 -0.850 RESID 12 (A): HA 5.049 5.049 5.267 -0.218 RESID 12 (A): C 174.293 174.293 175.672 -1.379 RESID 12 (A): CA 51.943 51.943 50.114 1.829 RESID 12 (A): CB 23.177 23.177 21.477 1.700 RESID 12 (A): H 7.814 7.814 8.208 -0.394 RESID 13 (I): N 119.589 119.589 126.285 -6.696 RESID 13 (I): HA 5.399 5.399 4.710 0.689 RESID 13 (I): C 174.295 174.295 174.932 -0.637 RESID 13 (I): CA 60.102 60.102 59.785 0.317 RESID 13 (I): CB 41.080 41.080 38.588 2.492 RESID 13 (I): H 9.206 9.206 8.342 0.864 RESID 14 (Y): N 127.337 127.337 128.990 -1.653 RESID 14 (Y): HA 4.853 4.853 5.269 -0.416 RESID 14 (Y): C 172.793 172.793 175.437 -2.644 RESID 14 (Y): CA 56.784 56.784 57.132 -0.347 RESID 14 (Y): CB 39.797 39.797 38.309 1.488 RESID 14 (Y): H 9.794 9.794 9.113 0.681 RESID 15 (K): HA 4.372 4.372 4.714 -0.342 RESID 15 (K): CA 55.924 55.924 54.419 1.506 RESID 15 (K): CB 33.563 33.563 37.178 -3.615 RESID 15 (K): H 7.550 7.550 8.097 -0.547 RESID 16 (N): N 107.943 107.943 120.662 -12.719 RESID 16 (N): HA 5.098 5.098 4.658 0.440 RESID 16 (N): C 176.475 176.475 176.740 -0.265 RESID 16 (N): CA 54.072 54.072 53.381 0.691 RESID 16 (N): CB 38.619 38.619 38.446 0.173 RESID 16 (N): H 8.156 8.156 8.879 -0.723 RESID 17 (A): N 127.319 127.319 128.659 -1.340 RESID 17 (A): HA 3.608 3.608 4.309 -0.701 RESID 17 (A): C 180.081 180.081 177.661 2.420 RESID 17 (A): CA 54.282 54.282 54.807 -0.525 RESID 17 (A): CB 17.646 17.646 18.923 -1.277 RESID 17 (A): H 7.573 7.573 8.620 -1.047 RESID 18 (H): N 108.625 108.625 111.384 -2.759 RESID 18 (H): HA 4.504 4.504 4.287 0.217 RESID 18 (H): C 174.182 174.182 175.417 -1.235 RESID 18 (H): CA 57.782 57.782 56.583 1.200 RESID 18 (H): CB 26.798 26.798 28.859 -2.061 RESID 18 (H): H 8.118 8.118 7.868 0.250 RESID 19 (L): N 117.682 117.682 120.305 -2.623 RESID 19 (L): HA 4.444 4.444 4.610 -0.166 RESID 19 (L): C 175.795 175.795 176.447 -0.652 RESID 19 (L): CA 53.309 53.309 54.799 -1.490 RESID 19 (L): CB 42.366 42.366 43.384 -1.018 RESID 19 (L): H 6.677 6.677 7.606 -0.929 RESID 20 (T): N 116.187 116.187 110.274 5.913 RESID 20 (T): HA 4.700 4.700 4.341 0.359 RESID 20 (T): C 171.105 171.105 175.166 -4.061 RESID 20 (T): CA 58.570 58.570 62.591 -4.021 RESID 20 (T): CB 69.724 69.724 70.694 -0.970 RESID 20 (T): H 7.399 7.399 7.372 0.027 RESID 21 (T): N 114.194 114.194 120.554 -6.360 RESID 21 (T): HA 5.124 5.124 4.072 1.052 RESID 21 (T): CA 58.991 58.991 62.417 -3.426 RESID 21 (T): CB 71.564 71.564 68.576 2.988 RESID 21 (T): H 8.410 8.410 8.046 0.364 RESID 22 (P): HA 4.432 4.432 4.454 -0.022 RESID 22 (P): C 175.895 175.895 176.657 -0.762 RESID 22 (P): CA 63.390 63.390 62.536 0.854 RESID 22 (P): CB 32.203 32.203 32.379 -0.176 RESID 23 (N): N 119.233 119.233 117.403 1.830 RESID 23 (N): HA 5.032 5.032 4.564 0.468 RESID 23 (N): C 175.963 175.963 175.735 0.228 RESID 23 (N): CA 52.452 52.452 53.449 -0.997 RESID 23 (N): CB 41.420 41.420 38.697 2.723 RESID 23 (N): H 9.227 9.227 8.514 0.713 RESID 24 (D): N 119.074 119.074 118.930 0.144 RESID 24 (D): HA 4.417 4.417 4.658 -0.241 RESID 24 (D): C 176.983 176.983 176.508 0.475 RESID 24 (D): CA 56.942 56.942 54.826 2.116 RESID 24 (D): CB 40.266 40.266 40.432 -0.166 RESID 24 (D): H 8.649 8.649 8.689 -0.040 RESID 25 (Q): N 116.580 116.580 118.080 -1.500 RESID 25 (Q): HA 4.425 4.425 4.435 -0.010 RESID 25 (Q): C 177.373 177.373 176.263 1.110 RESID 25 (Q): CA 55.419 55.419 56.255 -0.836 RESID 25 (Q): CB 28.933 28.933 29.548 -0.615 RESID 25 (Q): H 9.028 9.028 8.115 0.913 RESID 26 (T): N 122.196 122.196 113.935 8.261 RESID 26 (T): HA 4.779 4.779 4.225 0.554 RESID 26 (T): C 174.583 174.583 175.234 -0.651 RESID 26 (T): CA 65.218 65.218 63.179 2.038 RESID 26 (T): CB 68.963 68.963 68.945 0.018 RESID 26 (T): H 7.692 7.692 7.678 0.014 RESID 27 (I): N 129.367 129.367 125.630 3.737 RESID 27 (I): HA 4.112 4.112 3.791 0.321 RESID 27 (I): C 175.734 175.734 176.563 -0.829 RESID 27 (I): CA 62.558 62.558 64.485 -1.927 RESID 27 (I): CB 40.357 40.357 38.508 1.849 RESID 27 (I): H 9.785 9.785 8.107 1.678 RESID 28 (L): N 120.773 120.773 119.088 1.685 RESID 28 (L): HA 4.506 4.506 4.634 -0.128 RESID 28 (L): C 173.083 173.083 175.141 -2.058 RESID 28 (L): CA 55.337 55.337 54.113 1.224 RESID 28 (L): CB 45.942 45.942 44.244 1.698 RESID 28 (L): H 7.814 7.814 7.434 0.380 RESID 29 (L): N 128.285 128.285 126.482 1.803 RESID 29 (L): HA 4.798 4.798 4.415 0.383 RESID 29 (L): C 174.589 174.589 176.911 -2.322 RESID 29 (L): CA 54.133 54.133 54.991 -0.858 RESID 29 (L): CB 43.909 43.909 43.251 0.658 RESID 29 (L): H 8.653 8.653 8.584 0.069 RESID 30 (A): N 132.532 132.532 128.568 3.964 RESID 30 (A): HA 4.995 4.995 4.803 0.192 RESID 30 (A): C 177.994 177.994 177.049 0.945 RESID 30 (A): CA 49.621 49.621 50.868 -1.247 RESID 30 (A): CB 18.022 18.022 19.017 -0.995 RESID 30 (A): H 9.179 9.179 9.117 0.062 RESID 31 (L): N 126.651 126.651 121.446 5.205 RESID 31 (L): HA 4.619 4.619 4.175 0.444 RESID 31 (L): CA 59.032 59.032 57.205 1.827 RESID 31 (L): CB 41.356 41.356 41.111 0.245 RESID 31 (L): H 8.828 8.828 8.574 0.254 RESID 32 (T): HA 4.283 4.283 3.695 0.588 RESID 32 (T): C 173.341 173.341 174.891 -1.550 RESID 32 (T): CA 63.443 63.443 64.733 -1.290 RESID 32 (T): CB 68.639 68.639 68.649 -0.010 RESID 32 (T): H 8.105 8.105 8.338 -0.233 RESID 33 (A): N 122.960 122.960 120.888 2.072 RESID 33 (A): HA 5.301 5.301 4.535 0.766 RESID 33 (A): C 175.467 175.467 175.330 0.137 RESID 33 (A): CA 50.782 50.782 50.544 0.238 RESID 33 (A): CB 20.256 20.256 20.898 -0.642 RESID 33 (A): H 7.328 7.328 7.420 -0.092 RESID 34 (D): N 115.713 115.713 117.409 -1.696 RESID 34 (D): HA 4.194 4.194 4.498 -0.304 RESID 34 (D): C 175.750 175.750 174.264 1.486 RESID 34 (D): CA 55.269 55.269 55.361 -0.092 RESID 34 (D): CB 40.525 40.525 39.156 1.369 RESID 34 (D): H 7.927 7.927 7.955 -0.028 RESID 35 (L): N 119.485 119.485 120.227 -0.742 RESID 35 (L): HA 5.102 5.102 4.931 0.171 RESID 35 (L): C 173.060 173.060 174.258 -1.198 RESID 35 (L): CA 54.268 54.268 54.575 -0.306 RESID 35 (L): CB 47.326 47.326 47.082 0.244 RESID 35 (L): H 7.820 7.820 7.978 -0.158 RESID 36 (Q): N 127.748 127.748 118.761 8.987 RESID 36 (Q): HA 4.790 4.790 4.841 -0.051 RESID 36 (Q): C 173.161 173.161 174.276 -1.115 RESID 36 (Q): CA 55.286 55.286 54.236 1.050 RESID 36 (Q): CB 32.594 32.594 33.374 -0.780 RESID 36 (Q): H 9.050 9.050 8.498 0.552 RESID 37 (I): N 125.606 125.606 121.901 3.705 RESID 37 (I): HA 4.807 4.807 4.679 0.128 RESID 37 (I): C 174.921 174.921 174.245 0.676 RESID 37 (I): CA 59.869 59.869 60.041 -0.172 RESID 37 (I): CB 39.750 39.750 39.992 -0.242 RESID 37 (I): H 8.828 8.828 8.219 0.609 RESID 38 (D): N 128.163 128.163 126.348 1.815 RESID 38 (D): HA 5.259 5.259 4.953 0.306 RESID 38 (D): C 176.122 176.122 175.294 0.828 RESID 38 (D): CA 52.316 52.316 51.403 0.913 RESID 38 (D): CB 43.251 43.251 44.561 -1.310 RESID 38 (D): H 9.226 9.226 8.038 1.188 RESID 39 (G): N 107.273 107.273 106.780 0.493 RESID 39 (G): C 171.808 171.808 173.249 -1.441 RESID 39 (G): CA 45.108 45.108 43.974 1.134 RESID 39 (G): H 8.682 8.682 8.468 0.214 RESID 40 (C): N 114.602 114.602 118.479 -3.877 RESID 40 (C): HA 4.832 4.832 4.638 0.194 RESID 40 (C): CA 55.517 55.517 57.794 -2.277 RESID 40 (C): CB 30.872 30.872 30.404 0.468 RESID 40 (C): H 7.784 7.784 8.423 -0.639 RESID 41 (D): N 121.388 121.388 120.026 1.362 RESID 41 (D): HA 4.618 4.618 4.597 0.021 RESID 41 (D): CA 54.808 54.808 54.640 0.168 RESID 41 (D): CB 41.299 41.299 40.467 0.832 RESID 41 (D): H 8.496 8.496 8.624 -0.128 RESID 42 (Q): N 118.506 118.506 119.493 -0.987 RESID 42 (Q): HA 4.900 4.900 4.637 0.263 RESID 42 (Q): CA 52.529 52.529 52.249 0.280 RESID 42 (Q): CB 30.580 30.580 28.800 1.780 RESID 42 (Q): H 7.592 7.592 7.744 -0.152 RESID 43 (P): HA 4.438 4.438 4.577 -0.139 RESID 43 (P): CA 63.283 63.283 62.862 0.421 RESID 43 (P): CB 32.178 32.178 32.576 -0.398 RESID 44 (G): N 109.062 109.062 107.725 1.337 RESID 44 (G): CA 45.265 45.265 43.778 1.487 RESID 44 (G): H 8.249 8.249 8.171 0.078 RESID 45 (P): HA 4.535 4.535 4.342 0.193 RESID 45 (P): CA 63.511 63.511 63.510 0.002 RESID 45 (P): CB 33.193 33.193 32.004 1.189 RESID 46 (D): N 121.254 121.254 121.576 -0.322 RESID 46 (D): HA 4.784 4.784 4.319 0.465 RESID 46 (D): C 174.555 174.555 174.933 -0.378 RESID 46 (D): CA 55.268 55.268 55.437 -0.169 RESID 46 (D): CB 43.360 43.360 40.398 2.962 RESID 46 (D): H 8.533 8.533 8.315 0.218 RESID 47 (N): N 118.452 118.452 121.499 -3.047 RESID 47 (N): HA 4.912 4.912 4.826 0.086 RESID 47 (N): C 172.394 172.394 174.297 -1.903 RESID 47 (N): CA 52.877 52.877 52.262 0.615 RESID 47 (N): CB 42.185 42.185 40.505 1.680 RESID 47 (N): H 8.668 8.668 8.161 0.507 RESID 48 (I): N 126.910 126.910 125.467 1.443 RESID 48 (I): HA 5.269 5.269 3.965 1.304 RESID 48 (I): CA 57.457 57.457 61.131 -3.674 RESID 48 (I): CB 39.411 39.411 37.477 1.934 RESID 48 (I): H 8.377 8.377 8.294 0.083 RESID 49 (P): HA 4.571 4.571 4.461 0.110 RESID 49 (P): CA 62.019 62.019 62.526 -0.507 RESID 49 (P): CB 34.068 34.068 32.605 1.462 RESID 50 (D): N 117.512 117.512 116.831 0.681 RESID 50 (D): HA 4.847 4.847 4.878 -0.031 RESID 50 (D): C 175.105 175.105 175.421 -0.316 RESID 50 (D): CA 52.186 52.186 53.647 -1.460 RESID 50 (D): CB 40.206 40.206 40.879 -0.673 RESID 50 (D): H 7.928 7.928 8.563 -0.635 RESID 51 (C): N 117.841 117.841 118.646 -0.805 RESID 51 (C): HA 4.645 4.645 4.839 -0.194 RESID 51 (C): C 173.952 173.952 173.258 0.694 RESID 51 (C): CA 57.079 57.079 57.821 -0.742 RESID 51 (C): CB 31.834 31.834 30.027 1.807 RESID 51 (C): H 6.998 6.998 7.877 -0.879 RESID 52 (D): N 113.831 113.831 124.245 -10.414 RESID 52 (D): HA 4.790 4.790 4.730 0.060 RESID 52 (D): C 177.522 177.522 175.500 2.022 RESID 52 (D): CA 52.266 52.266 52.241 0.025 RESID 52 (D): CB 41.108 41.108 38.835 2.273 RESID 52 (D): H 7.839 7.839 8.492 -0.653 RESID 53 (C): N 120.924 120.924 119.913 1.011 RESID 53 (C): HA 4.176 4.176 4.253 -0.077 RESID 53 (C): C 177.320 177.320 176.265 1.055 RESID 53 (C): CA 62.456 62.456 59.652 2.804 RESID 53 (C): CB 31.077 31.077 27.679 3.398 RESID 53 (C): H 8.180 8.180 8.443 -0.263 RESID 54 (T): N 108.381 108.381 111.961 -3.580 RESID 54 (T): HA 4.168 4.168 4.277 -0.109 RESID 54 (T): C 172.044 172.044 174.585 -2.541 RESID 54 (T): CA 60.645 60.645 62.990 -2.345 RESID 54 (T): CB 69.425 69.425 69.603 -0.178 RESID 54 (T): H 8.728 8.728 8.122 0.606 RESID 55 (S): N 114.465 114.465 120.601 -6.136 RESID 55 (S): HA 4.906 4.906 4.525 0.381 RESID 55 (S): C 172.897 172.897 174.325 -1.428 RESID 55 (S): CA 56.279 56.279 58.721 -2.442 RESID 55 (S): CB 66.156 66.156 62.461 3.695 RESID 55 (S): H 7.433 7.433 8.041 -0.608 RESID 56 (G): N 106.492 106.492 112.620 -6.128 RESID 56 (G): C 172.400 172.400 172.389 0.011 RESID 56 (G): CA 46.778 46.778 44.216 2.562 RESID 56 (G): H 8.431 8.431 8.416 0.015 RESID 57 (C): N 123.907 123.907 117.439 6.468 RESID 57 (C): HA 5.755 5.755 5.702 0.053 RESID 57 (C): C 171.012 171.012 173.080 -2.068 RESID 57 (C): CA 54.317 54.317 56.683 -2.366 RESID 57 (C): CB 32.040 32.040 30.531 1.509 RESID 57 (C): H 9.782 9.782 8.733 1.049 RESID 58 (Y): N 121.251 121.251 122.124 -0.873 RESID 58 (Y): HA 6.413 6.413 5.694 0.719 RESID 58 (Y): C 172.177 172.177 173.569 -1.392 RESID 58 (Y): CA 54.179 54.179 54.410 -0.231 RESID 58 (Y): CB 44.751 44.751 41.862 2.889 RESID 58 (Y): H 9.324 9.324 8.884 0.440 RESID 59 (Y): N 119.921 119.921 125.902 -5.981 RESID 59 (Y): HA 3.155 3.155 3.553 -0.398 RESID 59 (Y): C 173.490 173.490 174.315 -0.825 RESID 59 (Y): CA 56.439 56.439 57.463 -1.024 RESID 59 (Y): CB 38.280 38.280 37.627 0.653 RESID 59 (Y): H 7.851 7.851 7.734 0.117 RESID 60 (S): N 122.333 122.333 122.972 -0.639 RESID 60 (S): HA 4.286 4.286 4.173 0.113 RESID 60 (S): C 174.282 174.282 174.954 -0.672 RESID 60 (S): CA 54.201 54.201 57.012 -2.811 RESID 60 (S): CB 63.429 63.429 63.470 -0.041 RESID 60 (S): H 7.184 7.184 8.042 -0.858 RESID 61 (R): N 131.876 131.876 129.088 2.788 RESID 61 (R): HA 3.755 3.755 4.148 -0.393 RESID 61 (R): C 179.454 179.454 177.529 1.925 RESID 61 (R): CA 58.733 58.733 58.644 0.089 RESID 61 (R): CB 29.216 29.216 30.021 -0.805 RESID 61 (R): H 9.058 9.058 8.815 0.243 RESID 62 (S): N 115.806 115.806 113.535 2.271 RESID 62 (S): HA 4.021 4.021 4.354 -0.333 RESID 62 (S): C 177.405 177.405 175.016 2.389 RESID 62 (S): CA 60.787 60.787 60.574 0.213 RESID 62 (S): CB 60.994 60.994 63.269 -2.275 RESID 62 (S): H 8.933 8.933 8.407 0.526 RESID 63 (L): N 120.142 120.142 119.433 0.709 RESID 63 (L): HA 4.315 4.315 4.522 -0.207 RESID 63 (L): C 175.462 175.462 176.286 -0.824 RESID 63 (L): CA 54.589 54.589 53.786 0.803 RESID 63 (L): CB 41.583 41.583 42.365 -0.782 RESID 63 (L): H 7.372 7.372 7.084 0.288 RESID 64 (D): N 124.723 124.723 118.824 5.899 RESID 64 (D): HA 4.308 4.308 4.149 0.159 RESID 64 (D): C 174.405 174.405 174.525 -0.120 RESID 64 (D): CA 54.269 54.269 55.169 -0.900 RESID 64 (D): CB 39.892 39.892 40.077 -0.185 RESID 64 (D): H 8.122 8.122 7.664 0.458 RESID 65 (R): N 111.932 111.932 113.262 -1.330 RESID 65 (R): HA 4.648 4.648 4.220 0.428 RESID 65 (R): C 172.842 172.842 173.849 -1.007 RESID 65 (R): CA 54.327 54.327 54.582 -0.255 RESID 65 (R): CB 33.013 33.013 31.492 1.521 RESID 65 (R): H 7.434 7.434 7.551 -0.117 RESID 66 (Y): N 121.286 121.286 121.891 -0.605 RESID 66 (Y): HA 4.821 4.821 4.649 0.172 RESID 66 (Y): C 176.123 176.123 176.343 -0.220 RESID 66 (Y): CA 56.752 56.752 59.249 -2.497 RESID 66 (Y): CB 41.877 41.877 39.223 2.654 RESID 66 (Y): H 8.068 8.068 8.543 -0.475 RESID 67 (I): N 119.080 119.080 119.553 -0.473 RESID 67 (I): HA 4.620 4.620 4.801 -0.180 RESID 67 (I): CA 57.840 57.840 57.176 0.664 RESID 67 (I): CB 41.191 41.191 41.535 -0.344 RESID 67 (I): H 8.640 8.640 8.598 0.042 RESID 68 (P): HA 4.772 4.772 4.965 -0.193 RESID 68 (P): CA 62.709 62.709 62.706 0.003 RESID 68 (P): CB 32.923 32.923 31.263 1.660 RESID 69 (V): N 120.668 120.668 117.076 3.592 RESID 69 (V): HA 4.764 4.764 4.562 0.202 RESID 69 (V): C 171.299 171.299 173.725 -2.426 RESID 69 (V): CA 60.758 60.758 59.268 1.490 RESID 69 (V): CB 36.158 36.158 35.886 0.272 RESID 69 (V): H 8.866 8.866 8.737 0.129 RESID 70 (E): N 127.352 127.352 120.978 6.374 RESID 70 (E): HA 4.694 4.694 4.564 0.130 RESID 70 (E): C 176.084 176.084 175.202 0.882 RESID 70 (E): CA 55.438 55.438 54.911 0.527 RESID 70 (E): CB 31.941 31.941 31.766 0.175 RESID 70 (E): H 8.303 8.303 8.542 -0.239 RESID 71 (C): N 118.985 118.985 123.680 -4.695 RESID 71 (C): HA 5.283 5.283 4.912 0.371 RESID 71 (C): C 173.987 173.987 174.124 -0.137 RESID 71 (C): CA 56.927 56.927 57.273 -0.346 RESID 71 (C): CB 32.056 32.056 31.921 0.135 RESID 71 (C): H 8.044 8.044 8.078 -0.034 RESID 72 (E): N 119.188 119.188 120.112 -0.924 RESID 72 (E): HA 4.550 4.550 4.496 0.054 RESID 72 (E): C 175.540 175.540 175.117 0.423 RESID 72 (E): CA 54.422 54.422 54.595 -0.173 RESID 72 (E): CB 32.723 32.723 30.326 2.397 RESID 72 (E): H 8.651 8.651 8.877 -0.226 RESID 73 (A): N 128.127 128.127 128.602 -0.475 RESID 73 (A): HA 4.894 4.894 4.431 0.463 RESID 73 (A): C 177.065 177.065 176.643 0.422 RESID 73 (A): CA 51.934 51.934 51.938 -0.004 RESID 73 (A): CB 19.744 19.744 18.742 1.002 RESID 73 (A): H 8.825 8.825 8.725 0.100 RESID 74 (H): N 120.049 120.049 125.627 -5.578 RESID 74 (H): HA 4.730 4.730 4.650 0.080 RESID 74 (H): C 173.973 173.973 175.594 -1.621 RESID 74 (H): CA 54.940 54.940 55.607 -0.667 RESID 74 (H): CB 32.641 32.641 32.086 0.555 RESID 74 (H): H 8.813 8.813 8.836 -0.023 RESID 75 (D): N 125.469 125.469 125.681 -0.212 RESID 75 (D): HA 4.619 4.619 4.513 0.106 RESID 75 (D): CA 57.576 57.576 57.248 0.328 RESID 75 (D): CB 42.215 42.215 41.615 0.600 RESID 75 (D): H 8.951 8.951 9.137 -0.186 RESID 76 (W): N 113.768 113.768 114.559 -0.791 RESID 76 (W): HA 5.455 5.455 4.940 0.515 RESID 76 (W): CA 54.833 54.833 55.078 -0.245 RESID 76 (W): CB 31.701 31.701 30.543 1.158 RESID 76 (W): H 7.574 7.574 7.498 0.076 RESID 77 (Y): N 122.650 122.650 118.845 3.805 RESID 77 (Y): CA 57.248 57.248 56.808 0.440 RESID 77 (Y): CB 33.700 33.700 40.847 -7.147 RESID 77 (Y): H 8.981 8.981 8.145 0.836 RESID 78 (P): HA 4.493 4.493 4.691 -0.198 RESID 78 (P): CA 62.242 62.242 62.459 -0.217 RESID 78 (P): CB 31.237 31.237 32.245 -1.008 RESID 79 (V): N 123.871 123.871 123.238 0.633 RESID 79 (V): HA 3.953 3.953 4.420 -0.467 RESID 79 (V): C 174.991 174.991 174.195 0.796 RESID 79 (V): CA 61.545 61.545 59.482 2.063 RESID 79 (V): CB 33.090 33.090 35.121 -2.031 RESID 79 (V): H 8.512 8.512 8.982 -0.470 RESID 80 (E): N 124.050 124.050 128.259 -4.209 RESID 80 (E): HA 4.072 4.072 4.217 -0.145 RESID 80 (E): C 175.607 175.607 175.329 0.278 RESID 80 (E): CA 56.291 56.291 55.853 0.438 RESID 80 (E): CB 30.272 30.272 30.445 -0.173 RESID 80 (E): H 8.068 8.068 8.624 -0.556 RESID 81 (E): N 120.701 120.701 123.102 -2.401 RESID 81 (E): HA 4.194 4.194 4.294 -0.100 RESID 81 (E): C 175.817 175.817 176.379 -0.562 RESID 81 (E): CA 57.390 57.390 57.373 0.017 RESID 81 (E): CB 30.713 30.713 29.004 1.709 RESID 81 (E): H 8.751 8.751 8.693 0.058 RESID 82 (T): N 115.162 115.162 117.919 -2.757 RESID 82 (T): HA 4.688 4.688 4.389 0.299 RESID 82 (T): CA 60.041 60.041 61.425 -1.383 RESID 82 (T): CB 73.866 73.866 70.244 3.622 RESID 82 (T): H 8.631 8.631 8.711 -0.080 RESID 83 (Q): N 116.650 116.650 118.826 -2.176 RESID 83 (Q): HA 4.629 4.629 4.046 0.583 RESID 83 (Q): CA 57.643 57.643 58.781 -1.138 RESID 83 (Q): CB 30.537 30.537 28.092 2.445 RESID 83 (Q): H 8.714 8.714 8.909 -0.195 RESID 86 (P): HA 4.779 4.779 4.362 0.417 RESID 86 (P): CA 62.018 62.018 62.308 -0.290 RESID 86 (P): CB 32.818 32.818 32.629 0.189 RESID 87 (K): N 123.136 123.136 120.699 2.437 RESID 87 (K): HA 4.545 4.545 4.583 -0.038 RESID 87 (K): C 176.411 176.411 176.320 0.091 RESID 87 (K): CA 57.800 57.800 56.560 1.240 RESID 87 (K): CB 32.322 32.322 32.021 0.301 RESID 87 (K): H 8.936 8.936 8.281 0.654 RESID 88 (H): N 119.788 119.788 123.491 -3.703 RESID 88 (H): HA 4.973 4.973 4.663 0.309 RESID 88 (H): C 171.431 171.431 173.243 -1.812 RESID 88 (H): CA 55.171 55.171 56.032 -0.861 RESID 88 (H): CB 29.695 29.695 32.919 -3.224 RESID 88 (H): H 8.490 8.490 8.489 0.001 RESID 89 (I): N 120.371 120.371 120.101 0.270 RESID 89 (I): HA 4.453 4.453 4.619 -0.166 RESID 89 (I): C 176.167 176.167 175.335 0.832 RESID 89 (I): CA 60.066 60.066 59.816 0.250 RESID 89 (I): CB 38.855 38.855 40.144 -1.289 RESID 89 (I): H 8.417 8.417 8.638 -0.221 RESID 90 (Q): N 122.913 122.913 123.335 -0.422 RESID 90 (Q): HA 5.313 5.313 4.908 0.405 RESID 90 (Q): CA 54.194 54.194 53.685 0.509 RESID 90 (Q): CB 32.780 32.780 33.672 -0.892 RESID 90 (Q): H 8.286 8.286 8.181 0.105 RESID 91 (Y): N 117.779 117.779 117.360 0.419 RESID 91 (Y): HA 5.394 5.394 5.122 0.272 RESID 91 (Y): C 175.762 175.762 175.567 0.195 RESID 91 (Y): CA 56.672 56.672 56.742 -0.070 RESID 91 (Y): CB 41.701 41.701 42.619 -0.918 RESID 91 (Y): H 8.086 8.086 8.668 -0.582 RESID 92 (N): N 113.182 113.182 115.725 -2.543 RESID 92 (N): HA 4.558 4.558 4.461 0.097 RESID 92 (N): C 172.369 172.369 174.224 -1.855 RESID 92 (N): CA 55.522 55.522 54.281 1.241 RESID 92 (N): CB 37.732 37.732 36.448 1.284 RESID 92 (N): H 8.529 8.529 8.463 0.066 RESID 93 (L): N 117.359 117.359 119.653 -2.294 RESID 93 (L): HA 5.455 5.455 5.571 -0.116 RESID 93 (L): C 177.709 177.709 175.592 2.117 RESID 93 (L): CA 54.341 54.341 53.422 0.919 RESID 93 (L): CB 47.006 47.006 46.076 0.930 RESID 93 (L): H 7.846 7.846 8.557 -0.711 RESID 94 (L): N 123.298 123.298 123.729 -0.431 RESID 94 (L): HA 5.014 5.014 5.069 -0.055 RESID 94 (L): C 175.771 175.771 175.788 -0.017 RESID 94 (L): CA 53.889 53.889 53.648 0.241 RESID 94 (L): CB 44.784 44.784 42.468 2.316 RESID 94 (L): H 9.155 9.155 8.915 0.240 RESID 95 (I): N 121.585 121.585 124.920 -3.335 RESID 95 (I): HA 5.166 5.166 5.150 0.016 RESID 95 (I): C 175.885 175.885 175.902 -0.017 RESID 95 (I): CA 59.795 59.795 59.185 0.610 RESID 95 (I): CB 39.820 39.820 39.050 0.770 RESID 95 (I): H 8.920 8.920 7.767 1.153 RESID 96 (G): N 115.891 115.891 115.767 0.124 RESID 96 (G): C 171.937 171.937 172.074 -0.137 RESID 96 (G): CA 44.865 44.865 44.203 0.662 RESID 96 (G): H 9.223 9.223 8.697 0.526 RESID 97 (E): N 119.340 119.340 121.595 -2.255 RESID 97 (E): HA 4.831 4.831 4.591 0.240 RESID 97 (E): C 175.567 175.567 175.279 0.288 RESID 97 (E): CA 55.736 55.736 54.985 0.751 RESID 97 (E): CB 31.009 31.009 30.684 0.325 RESID 97 (E): H 8.197 8.197 7.845 0.352 RESID 98 (G): N 113.912 113.912 113.028 0.884 RESID 98 (G): CA 45.089 45.089 43.506 1.583 RESID 98 (G): H 7.767 7.767 8.100 -0.333 RESID 99 (P): HA 4.347 4.347 4.479 -0.132 RESID 99 (P): CA 62.396 62.396 62.684 -0.288 RESID 99 (P): CB 32.558 32.558 32.959 -0.402 RESID 100 (C): N 122.972 122.972 117.447 5.525 RESID 100 (C): HA 4.567 4.567 4.790 -0.223 RESID 100 (C): C 172.077 172.077 173.114 -1.037 RESID 100 (C): CA 60.097 60.097 58.416 1.681 RESID 100 (C): CB 28.063 28.063 29.184 -1.121 RESID 100 (C): H 8.219 8.219 8.108 0.111 RESID 101 (V): N 123.973 123.973 123.831 0.142 RESID 101 (V): HA 4.888 4.888 4.503 0.385 RESID 101 (V): CA 58.947 58.947 59.160 -0.213 RESID 101 (V): CB 32.322 32.322 33.888 -1.566 RESID 101 (V): H 8.662 8.662 8.476 0.186 RESID 103 (G): C 175.333 175.333 174.863 0.470 RESID 103 (G): CA 45.683 45.683 45.897 -0.214 RESID 104 (D): N 121.740 121.740 121.516 0.224 RESID 104 (D): HA 4.836 4.836 4.447 0.389 RESID 104 (D): C 176.601 176.601 176.624 -0.023 RESID 104 (D): CA 54.700 54.700 55.259 -0.559 RESID 104 (D): CB 41.322 41.322 40.645 0.677 RESID 104 (D): H 8.217 8.217 7.918 0.299 RESID 105 (A): N 121.750 121.750 121.615 0.135 RESID 105 (A): HA 3.707 3.707 3.887 -0.180 RESID 105 (A): C 175.218 175.218 177.640 -2.422 RESID 105 (A): CA 54.002 54.002 53.436 0.566 RESID 105 (A): CB 18.021 18.021 18.586 -0.565 RESID 105 (A): H 7.672 7.672 7.782 -0.110 RESID 106 (G): N 110.675 110.675 111.089 -0.414 RESID 106 (G): C 174.112 174.112 174.783 -0.671 RESID 106 (G): CA 45.354 45.354 44.601 0.753 RESID 106 (G): H 8.781 8.781 7.978 0.803 RESID 107 (G): N 104.052 104.052 107.937 -3.885 RESID 107 (G): C 173.970 173.970 173.131 0.839 RESID 107 (G): CA 46.405 46.405 45.241 1.164 RESID 107 (G): H 7.727 7.727 7.686 0.041 RESID 108 (K): N 122.212 122.212 119.649 2.563 RESID 108 (K): HA 4.442 4.442 4.654 -0.212 RESID 108 (K): C 175.056 175.056 175.612 -0.556 RESID 108 (K): CA 58.497 58.497 55.348 3.149 RESID 108 (K): CB 36.053 36.053 34.460 1.593 RESID 108 (K): H 8.553 8.553 8.290 0.263 RESID 109 (L): N 119.300 119.300 128.858 -9.558 RESID 109 (L): HA 4.881 4.881 5.230 -0.349 RESID 109 (L): C 175.017 175.017 174.613 0.404 RESID 109 (L): CA 53.372 53.372 53.671 -0.299 RESID 109 (L): CB 43.275 43.275 43.182 0.093 RESID 109 (L): H 8.065 8.065 9.215 -1.150 RESID 110 (L): N 126.757 126.757 127.550 -0.793 RESID 110 (L): HA 5.498 5.498 4.952 0.546 RESID 110 (L): C 176.125 176.125 175.921 0.204 RESID 110 (L): CA 55.318 55.318 54.295 1.023 RESID 110 (L): CB 44.799 44.799 44.351 0.448 RESID 110 (L): H 9.450 9.450 9.172 0.278 RESID 111 (C): N 118.897 118.897 120.866 -1.969 RESID 111 (C): HA 5.254 5.254 4.847 0.407 RESID 111 (C): C 177.063 177.063 175.844 1.219 RESID 111 (C): CA 57.201 57.201 56.408 0.793 RESID 111 (C): CB 32.532 32.532 30.935 1.597 RESID 111 (C): H 8.575 8.575 8.735 -0.160 RESID 112 (R): N 116.382 116.382 120.095 -3.713 RESID 112 (R): HA 3.918 3.918 3.902 0.016 RESID 112 (R): C 176.892 176.892 177.548 -0.656 RESID 112 (R): CA 59.714 59.714 58.617 1.097 RESID 112 (R): CB 29.874 29.874 29.303 0.571 RESID 112 (R): H 8.350 8.350 8.639 -0.289 RESID 113 (H): N 121.579 121.579 114.252 7.327 RESID 113 (H): HA 4.480 4.480 4.697 -0.217 RESID 113 (H): C 175.439 175.439 175.711 -0.272 RESID 113 (H): CA 58.739 58.739 56.372 2.367 RESID 113 (H): CB 31.050 31.050 30.768 0.282 RESID 113 (H): H 10.445 10.445 7.182 3.263 RESID 114 (G): N 108.273 108.273 105.539 2.734 RESID 114 (G): C 169.307 169.307 172.781 -3.474 RESID 114 (G): CA 45.413 45.413 44.915 0.498 RESID 114 (G): H 7.689 7.689 7.440 0.249 RESID 115 (V): N 120.998 120.998 121.833 -0.835 RESID 115 (V): HA 4.476 4.476 4.044 0.432 RESID 115 (V): C 173.881 173.881 176.373 -2.492 RESID 115 (V): CA 62.513 62.513 64.658 -2.145 RESID 115 (V): CB 32.113 32.113 32.098 0.015 RESID 115 (V): H 8.455 8.455 8.434 0.021 RESID 116 (I): N 114.566 114.566 117.367 -2.801 RESID 116 (I): HA 4.603 4.603 4.650 -0.047 RESID 116 (I): C 175.445 175.445 175.037 0.408 RESID 116 (I): CA 61.470 61.470 60.182 1.288 RESID 116 (I): CB 40.782 40.782 39.254 1.528 RESID 116 (I): H 8.460 8.460 9.092 -0.632 RESID 117 (G): N 106.195 106.195 107.948 -1.753 RESID 117 (G): C 171.664 171.664 171.774 -0.110 RESID 117 (G): CA 46.303 46.303 45.882 0.421 RESID 117 (G): H 7.827 7.827 7.535 0.292 RESID 118 (I): N 109.501 109.501 115.327 -5.826 RESID 118 (I): HA 5.611 5.611 5.523 0.088 RESID 118 (I): C 176.642 176.642 175.153 1.489 RESID 118 (I): CA 58.787 58.787 57.749 1.038 RESID 118 (I): CB 43.351 43.351 41.946 1.405 RESID 118 (I): H 7.571 7.571 8.023 -0.452 RESID 119 (I): N 124.258 124.258 119.860 4.398 RESID 119 (I): HA 3.774 3.774 3.424 0.350 RESID 119 (I): C 177.447 177.447 176.457 0.990 RESID 119 (I): CA 64.399 64.399 61.526 2.873 RESID 119 (I): CB 39.393 39.393 36.020 3.373 RESID 119 (I): H 9.465 9.465 7.974 1.491 RESID 120 (T): N 122.153 122.153 123.564 -1.411 RESID 120 (T): HA 4.670 4.670 4.350 0.320 RESID 120 (T): C 171.416 171.416 174.026 -2.610 RESID 120 (T): CA 61.440 61.440 62.278 -0.838 RESID 120 (T): CB 70.455 70.455 69.672 0.783 RESID 120 (T): H 9.400 9.400 8.074 1.326 RESID 121 (A): N 124.014 124.014 120.884 3.130 RESID 121 (A): HA 4.583 4.583 4.472 0.111 RESID 121 (A): C 173.695 173.695 174.998 -1.303 RESID 121 (A): CA 51.833 51.833 51.219 0.614 RESID 121 (A): CB 22.523 22.523 21.011 1.512 RESID 121 (A): H 7.885 7.885 7.167 0.718 RESID 122 (G): N 103.252 103.252 105.049 -1.797 RESID 122 (G): C 172.124 172.124 172.819 -0.695 RESID 122 (G): CA 45.917 45.917 44.780 1.137 RESID 122 (G): H 7.828 7.828 8.156 -0.328 RESID 123 (G): N 107.688 107.688 106.558 1.130 RESID 123 (G): C 174.470 174.470 172.727 1.743 RESID 123 (G): CA 45.051 45.051 45.005 0.046 RESID 123 (G): H 8.285 8.285 8.690 -0.405 RESID 124 (D): N 120.288 120.288 121.973 -1.685 RESID 124 (D): HA 4.621 4.621 4.684 -0.063 RESID 124 (D): C 176.061 176.061 177.083 -1.022 RESID 124 (D): CA 55.465 55.465 54.770 0.695 RESID 124 (D): CB 40.111 40.111 39.776 0.335 RESID 124 (D): H 9.054 9.054 8.486 0.568 RESID 125 (G): N 105.482 105.482 113.058 -7.576 RESID 125 (G): C 174.566 174.566 173.501 1.065 RESID 125 (G): CA 45.493 45.493 45.577 -0.084 RESID 125 (G): H 8.567 8.567 8.873 -0.306 RESID 126 (H): N 117.677 117.677 116.963 0.714 RESID 126 (H): HA 5.449 5.449 5.469 -0.020 RESID 126 (H): C 172.058 172.058 173.214 -1.156 RESID 126 (H): CA 54.653 54.653 55.038 -0.385 RESID 126 (H): CB 31.709 31.709 34.164 -2.455 RESID 126 (H): H 7.852 7.852 7.379 0.473 RESID 127 (V): N 121.145 121.145 120.619 0.526 RESID 127 (V): HA 4.230 4.230 4.381 -0.151 RESID 127 (V): C 170.317 170.317 173.278 -2.961 RESID 127 (V): CA 60.125 60.125 59.570 0.555 RESID 127 (V): CB 34.681 34.681 35.081 -0.400 RESID 127 (V): H 8.857 8.857 8.110 0.747 RESID 128 (A): N 127.867 127.867 131.463 -3.596 RESID 128 (A): HA 5.222 5.222 4.873 0.349 RESID 128 (A): C 175.506 175.506 175.832 -0.326 RESID 128 (A): CA 49.199 49.199 50.901 -1.702 RESID 128 (A): CB 21.731 21.731 20.733 0.998 RESID 128 (A): H 8.400 8.400 8.206 0.194 RESID 129 (F): N 121.202 121.202 118.423 2.779 RESID 129 (F): HA 5.301 5.301 5.228 0.073 RESID 129 (F): C 176.082 176.082 175.287 0.795 RESID 129 (F): CA 54.759 54.759 57.197 -2.438 RESID 129 (F): CB 41.372 41.372 44.422 -3.050 RESID 129 (F): H 9.689 9.689 8.404 1.285 RESID 130 (T): N 121.809 121.809 118.727 3.082 RESID 130 (T): HA 4.573 4.573 5.008 -0.435 RESID 130 (T): C 173.050 173.050 173.676 -0.626 RESID 130 (T): CA 63.487 63.487 60.361 3.127 RESID 130 (T): CB 70.852 70.852 70.202 0.650 RESID 130 (T): H 8.848 8.848 9.016 -0.168 RESID 131 (D): N 128.382 128.382 129.894 -1.512 RESID 131 (D): HA 4.915 4.915 4.777 0.138 RESID 131 (D): C 175.616 175.616 176.584 -0.968 RESID 131 (D): CA 52.924 52.924 56.127 -3.203 RESID 131 (D): CB 41.513 41.513 41.198 0.315 RESID 131 (D): H 8.722 8.722 8.384 0.338 RESID 132 (L): N 123.250 123.250 126.676 -3.426 RESID 132 (L): HA 4.325 4.325 4.589 -0.264 RESID 132 (L): C 179.704 179.704 177.912 1.792 RESID 132 (L): CA 55.286 55.286 54.864 0.422 RESID 132 (L): CB 42.640 42.640 42.318 0.322 RESID 132 (L): H 8.788 8.788 8.550 0.238 RESID 133 (R): N 119.561 119.561 120.805 -1.244 RESID 133 (R): HA 3.977 3.977 4.141 -0.164 RESID 133 (R): C 177.476 177.476 176.336 1.140 RESID 133 (R): CA 61.799 61.799 61.450 0.349 RESID 133 (R): CB 27.601 27.601 28.206 -0.605 RESID 133 (R): H 8.961 8.961 8.061 0.900 RESID 134 (P): HA 4.284 4.284 4.315 -0.031 RESID 134 (P): C 175.695 175.695 176.676 -0.981 RESID 134 (P): CA 64.508 64.508 64.258 0.250 RESID 134 (P): CB 31.008 31.008 31.342 -0.334 RESID 135 (Y): N 114.745 114.745 117.631 -2.886 RESID 135 (Y): HA 4.420 4.420 4.476 -0.056 RESID 135 (Y): C 175.146 175.146 175.542 -0.396 RESID 135 (Y): CA 57.322 57.322 59.594 -2.272 RESID 135 (Y): CB 39.549 39.549 39.010 0.539 RESID 135 (Y): H 7.419 7.419 7.716 -0.297 RESID 136 (N): N 119.088 119.088 116.758 2.330 RESID 136 (N): HA 4.622 4.622 4.880 -0.258 RESID 136 (N): C 175.650 175.650 174.525 1.125 RESID 136 (N): CA 53.601 53.601 51.740 1.861 RESID 136 (N): CB 38.741 38.741 40.797 -2.056 RESID 136 (N): H 7.245 7.245 7.552 -0.307 RESID 137 (I): N 126.031 126.031 123.176 2.855 RESID 137 (I): HA 4.135 4.135 4.080 0.055 RESID 137 (I): C 175.636 175.636 177.075 -1.439 RESID 137 (I): CA 61.215 61.215 61.427 -0.212 RESID 137 (I): CB 38.380 38.380 37.368 1.012 RESID 137 (I): H 7.849 7.849 8.486 -0.637 RESID 138 (K): N 125.271 125.271 126.789 -1.518 RESID 138 (K): HA 4.368 4.368 4.140 0.228 RESID 138 (K): C 176.110 176.110 176.078 0.032 RESID 138 (K): CA 55.906 55.906 58.496 -2.591 RESID 138 (K): CB 33.564 33.564 32.657 0.906 RESID 138 (K): H 8.171 8.171 8.394 -0.223 RESID 139 (A): N 124.226 124.226 117.730 6.496 RESID 139 (A): HA 4.384 4.384 4.371 0.013 RESID 139 (A): C 177.788 177.788 175.941 1.847 RESID 139 (A): CA 52.522 52.522 52.172 0.350 RESID 139 (A): CB 19.531 19.531 19.501 0.030 RESID 139 (A): H 8.207 8.207 7.737 0.470 RESID 140 (T): N 112.869 112.869 112.750 0.119 RESID 140 (T): HA 4.390 4.390 4.632 -0.242 RESID 140 (T): C 174.522 174.522 173.546 0.976 RESID 140 (T): CA 61.685 61.685 60.626 1.059 RESID 140 (T): CB 69.961 69.961 70.844 -0.883 RESID 140 (T): H 8.094 8.094 7.752 0.342 RESID 141 (S): N 118.138 118.138 116.838 1.300 RESID 141 (S): HA 4.500 4.500 4.627 -0.127 RESID 141 (S): C 173.503 173.503 174.077 -0.574 RESID 141 (S): CA 58.315 58.315 58.526 -0.212 RESID 141 (S): CB 64.039 64.039 63.689 0.350 RESID 141 (S): H 8.209 8.209 8.324 -0.115 N HA C CA CB H RESID 3 (S): -2.206 -1.576 -0.520 -0.484 -1.630 -0.021 RESID 4 (D): -6.628 -0.419 2.627 0.483 -1.623 -1.652 RESID 5 (L): 5.486 -0.092 0.918 -0.561 0.068 0.290 RESID 6 (F): ----- -0.023 1.392 -0.158 -0.408 ----- RESID 7 (V): -3.393 0.243 0.091 0.387 -0.650 0.237 RESID 8 (H): 10.588 0.440 -0.126 -0.500 1.320 2.477 RESID 9 (T): 2.218 0.583 0.773 -0.982 -0.321 0.693 RESID 10 (E): -7.632 0.285 -0.003 0.398 2.040 -0.336 RESID 11 (Q): -9.143 -0.101 1.821 0.937 0.494 -0.631 RESID 12 (A): -0.850 -0.218 -1.379 1.829 1.700 -0.394 RESID 13 (I): -6.696 0.689 -0.637 0.317 2.492 0.864 RESID 14 (Y): -1.653 -0.416 -2.644 -0.347 1.488 0.681 RESID 15 (K): ----- -0.342 ----- 1.506 -3.615 -0.547 RESID 16 (N): -12.719 0.440 -0.265 0.691 0.173 -0.723 RESID 17 (A): -1.340 -0.701 2.420 -0.525 -1.277 -1.047 RESID 18 (H): -2.759 0.217 -1.235 1.200 -2.061 0.250 RESID 19 (L): -2.623 -0.166 -0.652 -1.490 -1.018 -0.929 RESID 20 (T): 5.913 0.359 -4.061 -4.021 -0.970 0.027 RESID 21 (T): -6.360 1.052 ----- -3.426 2.988 0.364 RESID 22 (P): ----- -0.022 -0.762 0.854 -0.176 ----- RESID 23 (N): 1.830 0.468 0.228 -0.997 2.723 0.713 RESID 24 (D): 0.144 -0.241 0.475 2.116 -0.166 -0.040 RESID 25 (Q): -1.500 -0.010 1.110 -0.836 -0.615 0.913 RESID 26 (T): 8.261 0.554 -0.651 2.038 0.018 0.014 RESID 27 (I): 3.737 0.321 -0.829 -1.927 1.849 1.678 RESID 28 (L): 1.685 -0.128 -2.058 1.224 1.698 0.380 RESID 29 (L): 1.803 0.383 -2.322 -0.858 0.658 0.069 RESID 30 (A): 3.964 0.192 0.945 -1.247 -0.995 0.062 RESID 31 (L): 5.205 0.444 ----- 1.827 0.245 0.254 RESID 32 (T): ----- 0.588 -1.550 -1.290 -0.010 -0.233 RESID 33 (A): 2.072 0.766 0.137 0.238 -0.642 -0.092 RESID 34 (D): -1.696 -0.304 1.486 -0.092 1.369 -0.028 RESID 35 (L): -0.742 0.171 -1.198 -0.306 0.244 -0.158 RESID 36 (Q): 8.987 -0.051 -1.115 1.050 -0.780 0.552 RESID 37 (I): 3.705 0.128 0.676 -0.172 -0.242 0.609 RESID 38 (D): 1.815 0.306 0.828 0.913 -1.310 1.188 RESID 39 (G): 0.493 ----- -1.441 1.134 ----- 0.214 RESID 40 (C): -3.877 0.194 ----- -2.277 0.468 -0.639 RESID 41 (D): 1.362 0.021 ----- 0.168 0.832 -0.128 RESID 42 (Q): -0.987 0.263 ----- 0.280 1.780 -0.152 RESID 43 (P): ----- -0.139 ----- 0.421 -0.398 ----- RESID 44 (G): 1.337 ----- ----- 1.487 ----- 0.078 RESID 45 (P): ----- 0.193 ----- 0.002 1.189 ----- RESID 46 (D): -0.322 0.465 -0.378 -0.169 2.962 0.218 RESID 47 (N): -3.047 0.086 -1.903 0.615 1.680 0.507 RESID 48 (I): 1.443 1.304 ----- -3.674 1.934 0.083 RESID 49 (P): ----- 0.110 ----- -0.507 1.462 ----- RESID 50 (D): 0.681 -0.031 -0.316 -1.460 -0.673 -0.635 RESID 51 (C): -0.805 -0.194 0.694 -0.742 1.807 -0.879 RESID 52 (D): -10.414 0.060 2.022 0.025 2.273 -0.653 RESID 53 (C): 1.011 -0.077 1.055 2.804 3.398 -0.263 RESID 54 (T): -3.580 -0.109 -2.541 -2.345 -0.178 0.606 RESID 55 (S): -6.136 0.381 -1.428 -2.442 3.695 -0.608 RESID 56 (G): -6.128 ----- 0.011 2.562 ----- 0.015 RESID 57 (C): 6.468 0.053 -2.068 -2.366 1.509 1.049 RESID 58 (Y): -0.873 0.719 -1.392 -0.231 2.889 0.440 RESID 59 (Y): -5.981 -0.398 -0.825 -1.024 0.653 0.117 RESID 60 (S): -0.639 0.113 -0.672 -2.811 -0.041 -0.858 RESID 61 (R): 2.788 -0.393 1.925 0.089 -0.805 0.243 RESID 62 (S): 2.271 -0.333 2.389 0.213 -2.275 0.526 RESID 63 (L): 0.709 -0.207 -0.824 0.803 -0.782 0.288 RESID 64 (D): 5.899 0.159 -0.120 -0.900 -0.185 0.458 RESID 65 (R): -1.330 0.428 -1.007 -0.255 1.521 -0.117 RESID 66 (Y): -0.605 0.172 -0.220 -2.497 2.654 -0.475 RESID 67 (I): -0.473 -0.180 ----- 0.664 -0.344 0.042 RESID 68 (P): ----- -0.193 ----- 0.003 1.660 ----- RESID 69 (V): 3.592 0.202 -2.426 1.490 0.272 0.129 RESID 70 (E): 6.374 0.130 0.882 0.527 0.175 -0.239 RESID 71 (C): -4.695 0.371 -0.137 -0.346 0.135 -0.034 RESID 72 (E): -0.924 0.054 0.423 -0.173 2.397 -0.226 RESID 73 (A): -0.475 0.463 0.422 -0.004 1.002 0.100 RESID 74 (H): -5.578 0.080 -1.621 -0.667 0.555 -0.023 RESID 75 (D): -0.212 0.106 ----- 0.328 0.600 -0.186 RESID 76 (W): -0.791 0.515 ----- -0.245 1.158 0.076 RESID 77 (Y): 3.805 ----- ----- 0.440 -7.147 0.836 RESID 78 (P): ----- -0.198 ----- -0.217 -1.008 ----- RESID 79 (V): 0.633 -0.467 0.796 2.063 -2.031 -0.470 RESID 80 (E): -4.209 -0.145 0.278 0.438 -0.173 -0.556 RESID 81 (E): -2.401 -0.100 -0.562 0.017 1.709 0.058 RESID 82 (T): -2.757 0.299 ----- -1.383 3.622 -0.080 RESID 83 (Q): -2.176 0.583 ----- -1.138 2.445 -0.195 RESID 86 (P): ----- 0.417 ----- -0.290 0.189 ----- RESID 87 (K): 2.437 -0.038 0.091 1.240 0.301 0.654 RESID 88 (H): -3.703 0.309 -1.812 -0.861 -3.224 0.001 RESID 89 (I): 0.270 -0.166 0.832 0.250 -1.289 -0.221 RESID 90 (Q): -0.422 0.405 ----- 0.509 -0.892 0.105 RESID 91 (Y): 0.419 0.272 0.195 -0.070 -0.918 -0.582 RESID 92 (N): -2.543 0.097 -1.855 1.241 1.284 0.066 RESID 93 (L): -2.294 -0.116 2.117 0.919 0.930 -0.711 RESID 94 (L): -0.431 -0.055 -0.017 0.241 2.316 0.240 RESID 95 (I): -3.335 0.016 -0.017 0.610 0.770 1.153 RESID 96 (G): 0.124 ----- -0.137 0.662 ----- 0.526 RESID 97 (E): -2.255 0.240 0.288 0.751 0.325 0.352 RESID 98 (G): 0.884 ----- ----- 1.583 ----- -0.333 RESID 99 (P): ----- -0.132 ----- -0.288 -0.402 ----- RESID 100 (C): 5.525 -0.223 -1.037 1.681 -1.121 0.111 RESID 101 (V): 0.142 0.385 ----- -0.213 -1.566 0.186 RESID 103 (G): ----- ----- 0.470 -0.214 ----- ----- RESID 104 (D): 0.224 0.389 -0.023 -0.559 0.677 0.299 RESID 105 (A): 0.135 -0.180 -2.422 0.566 -0.565 -0.110 RESID 106 (G): -0.414 ----- -0.671 0.753 ----- 0.803 RESID 107 (G): -3.885 ----- 0.839 1.164 ----- 0.041 RESID 108 (K): 2.563 -0.212 -0.556 3.149 1.593 0.263 RESID 109 (L): -9.558 -0.349 0.404 -0.299 0.093 -1.150 RESID 110 (L): -0.793 0.546 0.204 1.023 0.448 0.278 RESID 111 (C): -1.969 0.407 1.219 0.793 1.597 -0.160 RESID 112 (R): -3.713 0.016 -0.656 1.097 0.571 -0.289 RESID 113 (H): 7.327 -0.217 -0.272 2.367 0.282 3.263 RESID 114 (G): 2.734 ----- -3.474 0.498 ----- 0.249 RESID 115 (V): -0.835 0.432 -2.492 -2.145 0.015 0.021 RESID 116 (I): -2.801 -0.047 0.408 1.288 1.528 -0.632 RESID 117 (G): -1.753 ----- -0.110 0.421 ----- 0.292 RESID 118 (I): -5.826 0.088 1.489 1.038 1.405 -0.452 RESID 119 (I): 4.398 0.350 0.990 2.873 3.373 1.491 RESID 120 (T): -1.411 0.320 -2.610 -0.838 0.783 1.326 RESID 121 (A): 3.130 0.111 -1.303 0.614 1.512 0.718 RESID 122 (G): -1.797 ----- -0.695 1.137 ----- -0.328 RESID 123 (G): 1.130 ----- 1.743 0.046 ----- -0.405 RESID 124 (D): -1.685 -0.063 -1.022 0.695 0.335 0.568 RESID 125 (G): -7.576 ----- 1.065 -0.084 ----- -0.306 RESID 126 (H): 0.714 -0.020 -1.156 -0.385 -2.455 0.473 RESID 127 (V): 0.526 -0.151 -2.961 0.555 -0.400 0.747 RESID 128 (A): -3.596 0.349 -0.326 -1.702 0.998 0.194 RESID 129 (F): 2.779 0.073 0.795 -2.438 -3.050 1.285 RESID 130 (T): 3.082 -0.435 -0.626 3.127 0.650 -0.168 RESID 131 (D): -1.512 0.138 -0.968 -3.203 0.315 0.338 RESID 132 (L): -3.426 -0.264 1.792 0.422 0.322 0.238 RESID 133 (R): -1.244 -0.164 1.140 0.349 -0.605 0.900 RESID 134 (P): ----- -0.031 -0.981 0.250 -0.334 ----- RESID 135 (Y): -2.886 -0.056 -0.396 -2.272 0.539 -0.297 RESID 136 (N): 2.330 -0.258 1.125 1.861 -2.056 -0.307 RESID 137 (I): 2.855 0.055 -1.439 -0.212 1.012 -0.637 RESID 138 (K): -1.518 0.228 0.032 -2.591 0.906 -0.223 RESID 139 (A): 6.496 0.013 1.847 0.350 0.030 0.470 RESID 140 (T): 0.119 -0.242 0.976 1.059 -0.883 0.342 RESID 141 (S): 1.300 -0.127 -0.574 -0.212 0.350 -0.115 DATA CS_STAT_INFO N RMS: 3.971 ppm Count: 123 Average Difference: 0.428 +/- 3.965 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 149 Average Difference: -0.056 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.361 ppm Count: 113 Average Difference: 0.206 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 1.377 ppm Count: 137 Average Difference: -0.057 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.617 ppm Count: 124 Average Difference: -0.330 +/- 1.589 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 125 Average Difference: -0.118 +/- 0.656 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.623 -0.263 RESID 2 (P): C 178.185 178.185 175.905 2.280 RESID 2 (P): CA 65.722 65.722 62.411 3.311 RESID 2 (P): CB 33.078 33.078 32.689 0.389 RESID 3 (S): N 112.403 112.403 112.939 -0.536 RESID 3 (S): HA 3.136 3.136 4.405 -1.269 RESID 3 (S): C 172.101 172.101 173.064 -0.963 RESID 3 (S): CA 57.421 57.421 58.290 -0.869 RESID 3 (S): CB 62.812 62.812 64.357 -1.545 RESID 3 (S): H 8.494 8.494 7.978 0.516 RESID 4 (D): N 119.024 119.024 123.389 -4.365 RESID 4 (D): HA 4.438 4.438 4.793 -0.355 RESID 4 (D): C 177.371 177.371 174.999 2.372 RESID 4 (D): CA 54.800 54.800 53.789 1.011 RESID 4 (D): CB 41.495 41.495 41.094 0.400 RESID 4 (D): H 6.841 6.841 8.349 -1.508 RESID 5 (L): N 129.426 129.426 120.371 9.055 RESID 5 (L): HA 4.526 4.526 4.275 0.251 RESID 5 (L): C 176.246 176.246 175.775 0.471 RESID 5 (L): CA 54.010 54.010 54.218 -0.208 RESID 5 (L): CB 40.690 40.690 42.567 -1.877 RESID 5 (L): H 8.781 8.781 7.430 1.351 RESID 6 (F): HA 4.842 4.842 4.274 0.568 RESID 6 (F): C 174.584 174.584 174.724 -0.140 RESID 6 (F): CA 56.782 56.782 58.046 -1.264 RESID 6 (F): CB 39.576 39.576 36.949 2.627 RESID 7 (V): N 118.923 118.923 123.470 -4.547 RESID 7 (V): HA 4.528 4.528 4.451 0.077 RESID 7 (V): C 173.989 173.989 174.288 -0.299 RESID 7 (V): CA 61.571 61.571 61.188 0.383 RESID 7 (V): CB 34.826 34.826 35.240 -0.414 RESID 7 (V): H 8.586 8.586 8.257 0.329 RESID 8 (H): N 132.990 132.990 122.573 10.417 RESID 8 (H): HA 5.997 5.997 5.457 0.540 RESID 8 (H): C 174.184 174.184 174.319 -0.135 RESID 8 (H): CA 53.113 53.113 53.740 -0.627 RESID 8 (H): CB 33.889 33.889 32.079 1.810 RESID 8 (H): H 10.809 10.809 8.295 2.514 RESID 9 (T): N 118.112 118.112 116.702 1.410 RESID 9 (T): HA 5.343 5.343 4.859 0.484 RESID 9 (T): C 175.788 175.788 174.976 0.812 RESID 9 (T): CA 59.768 59.768 60.999 -1.231 RESID 9 (T): CB 70.673 70.673 71.121 -0.448 RESID 9 (T): H 9.512 9.512 8.822 0.690 RESID 10 (E): N 117.927 117.927 125.787 -7.860 RESID 10 (E): HA 4.096 4.096 3.795 0.301 RESID 10 (E): C 176.321 176.321 176.596 -0.275 RESID 10 (E): CA 59.900 59.900 59.544 0.357 RESID 10 (E): CB 29.983 29.983 27.764 2.219 RESID 10 (E): H 8.812 8.812 9.018 -0.206 RESID 11 (Q): N 110.877 110.877 120.037 -9.160 RESID 11 (Q): HA 4.621 4.621 4.752 -0.131 RESID 11 (Q): C 175.391 175.391 173.511 1.880 RESID 11 (Q): CA 56.071 56.071 55.114 0.957 RESID 11 (Q): CB 31.963 31.963 31.305 0.658 RESID 11 (Q): H 7.797 7.797 8.394 -0.597 RESID 12 (A): N 122.143 122.143 123.055 -0.912 RESID 12 (A): HA 5.049 5.049 5.311 -0.262 RESID 12 (A): C 174.293 174.293 175.583 -1.290 RESID 12 (A): CA 51.943 51.943 49.936 2.007 RESID 12 (A): CB 23.177 23.177 21.500 1.677 RESID 12 (A): H 7.814 7.814 8.197 -0.383 RESID 13 (I): N 119.589 119.589 126.435 -6.846 RESID 13 (I): HA 5.399 5.399 4.739 0.660 RESID 13 (I): C 174.295 174.295 175.019 -0.724 RESID 13 (I): CA 60.102 60.102 59.661 0.441 RESID 13 (I): CB 41.080 41.080 38.559 2.522 RESID 13 (I): H 9.206 9.206 8.165 1.041 RESID 14 (Y): N 127.337 127.337 128.990 -1.653 RESID 14 (Y): HA 4.853 4.853 5.405 -0.552 RESID 14 (Y): C 172.793 172.793 175.458 -2.665 RESID 14 (Y): CA 56.784 56.784 56.928 -0.144 RESID 14 (Y): CB 39.797 39.797 40.106 -0.309 RESID 14 (Y): H 9.794 9.794 8.987 0.807 RESID 15 (K): HA 4.372 4.372 4.722 -0.350 RESID 15 (K): CA 55.924 55.924 55.457 0.467 RESID 15 (K): CB 33.563 33.563 37.382 -3.819 RESID 15 (K): H 7.550 7.550 8.341 -0.791 RESID 16 (N): N 107.943 107.943 119.195 -11.252 RESID 16 (N): HA 5.098 5.098 5.001 0.097 RESID 16 (N): C 176.475 176.475 176.924 -0.449 RESID 16 (N): CA 54.072 54.072 54.133 -0.061 RESID 16 (N): CB 38.619 38.619 38.813 -0.194 RESID 16 (N): H 8.156 8.156 8.787 -0.631 RESID 17 (A): N 127.319 127.319 130.085 -2.766 RESID 17 (A): HA 3.608 3.608 4.357 -0.749 RESID 17 (A): C 180.081 180.081 178.899 1.182 RESID 17 (A): CA 54.282 54.282 54.773 -0.491 RESID 17 (A): CB 17.646 17.646 18.997 -1.351 RESID 17 (A): H 7.573 7.573 8.216 -0.643 RESID 18 (H): N 108.625 108.625 116.211 -7.586 RESID 18 (H): HA 4.504 4.504 4.298 0.206 RESID 18 (H): C 174.182 174.182 176.343 -2.161 RESID 18 (H): CA 57.782 57.782 58.060 -0.278 RESID 18 (H): CB 26.798 26.798 29.576 -2.778 RESID 18 (H): H 8.118 8.118 7.926 0.192 RESID 19 (L): N 117.682 117.682 119.401 -1.719 RESID 19 (L): HA 4.444 4.444 4.230 0.214 RESID 19 (L): C 175.795 175.795 177.950 -2.155 RESID 19 (L): CA 53.309 53.309 55.406 -2.097 RESID 19 (L): CB 42.366 42.366 42.514 -0.148 RESID 19 (L): H 6.677 6.677 7.760 -1.083 RESID 20 (T): N 116.187 116.187 109.770 6.417 RESID 20 (T): HA 4.700 4.700 4.391 0.309 RESID 20 (T): C 171.105 171.105 174.890 -3.785 RESID 20 (T): CA 58.570 58.570 61.819 -3.249 RESID 20 (T): CB 69.724 69.724 70.156 -0.432 RESID 20 (T): H 7.399 7.399 7.583 -0.184 RESID 21 (T): N 114.194 114.194 119.822 -5.628 RESID 21 (T): HA 5.124 5.124 4.017 1.107 RESID 21 (T): CA 58.991 58.991 61.756 -2.765 RESID 21 (T): CB 71.564 71.564 68.829 2.735 RESID 21 (T): H 8.410 8.410 8.152 0.258 RESID 22 (P): HA 4.432 4.432 4.560 -0.128 RESID 22 (P): C 175.895 175.895 177.071 -1.176 RESID 22 (P): CA 63.390 63.390 62.681 0.709 RESID 22 (P): CB 32.203 32.203 32.142 0.061 RESID 23 (N): N 119.233 119.233 117.046 2.187 RESID 23 (N): HA 5.032 5.032 4.518 0.514 RESID 23 (N): C 175.963 175.963 175.770 0.193 RESID 23 (N): CA 52.452 52.452 54.899 -2.447 RESID 23 (N): CB 41.420 41.420 38.383 3.037 RESID 23 (N): H 9.227 9.227 8.404 0.823 RESID 24 (D): N 119.074 119.074 116.787 2.287 RESID 24 (D): HA 4.417 4.417 4.712 -0.295 RESID 24 (D): C 176.983 176.983 175.259 1.724 RESID 24 (D): CA 56.942 56.942 54.335 2.607 RESID 24 (D): CB 40.266 40.266 40.726 -0.460 RESID 24 (D): H 8.649 8.649 8.243 0.406 RESID 25 (Q): N 116.580 116.580 118.832 -2.252 RESID 25 (Q): HA 4.425 4.425 4.389 0.036 RESID 25 (Q): C 177.373 177.373 176.140 1.233 RESID 25 (Q): CA 55.419 55.419 56.480 -1.061 RESID 25 (Q): CB 28.933 28.933 29.412 -0.479 RESID 25 (Q): H 9.028 9.028 8.331 0.697 RESID 26 (T): N 122.196 122.196 110.222 11.974 RESID 26 (T): HA 4.779 4.779 4.231 0.548 RESID 26 (T): C 174.583 174.583 174.044 0.539 RESID 26 (T): CA 65.218 65.218 62.968 2.250 RESID 26 (T): CB 68.963 68.963 69.659 -0.696 RESID 26 (T): H 7.692 7.692 7.490 0.202 RESID 27 (I): N 129.367 129.367 119.118 10.249 RESID 27 (I): HA 4.112 4.112 4.253 -0.141 RESID 27 (I): C 175.734 175.734 175.331 0.403 RESID 27 (I): CA 62.558 62.558 61.956 0.602 RESID 27 (I): CB 40.357 40.357 39.709 0.648 RESID 27 (I): H 9.785 9.785 8.478 1.307 RESID 28 (L): N 120.773 120.773 122.120 -1.347 RESID 28 (L): HA 4.506 4.506 4.704 -0.198 RESID 28 (L): C 173.083 173.083 174.386 -1.303 RESID 28 (L): CA 55.337 55.337 54.934 0.403 RESID 28 (L): CB 45.942 45.942 45.139 0.803 RESID 28 (L): H 7.814 7.814 7.488 0.326 RESID 29 (L): N 128.285 128.285 122.641 5.644 RESID 29 (L): HA 4.798 4.798 5.291 -0.493 RESID 29 (L): C 174.589 174.589 175.364 -0.775 RESID 29 (L): CA 54.133 54.133 54.051 0.082 RESID 29 (L): CB 43.909 43.909 45.975 -2.066 RESID 29 (L): H 8.653 8.653 8.113 0.540 RESID 30 (A): N 132.532 132.532 125.829 6.703 RESID 30 (A): HA 4.995 4.995 4.832 0.163 RESID 30 (A): C 177.994 177.994 177.421 0.573 RESID 30 (A): CA 49.621 49.621 50.761 -1.140 RESID 30 (A): CB 18.022 18.022 19.768 -1.746 RESID 30 (A): H 9.179 9.179 8.709 0.470 RESID 31 (L): N 126.651 126.651 125.321 1.330 RESID 31 (L): HA 4.619 4.619 4.196 0.423 RESID 31 (L): CA 59.032 59.032 57.683 1.349 RESID 31 (L): CB 41.356 41.356 41.375 -0.019 RESID 31 (L): H 8.828 8.828 9.106 -0.278 RESID 32 (T): HA 4.283 4.283 3.098 1.185 RESID 32 (T): C 173.341 173.341 174.738 -1.397 RESID 32 (T): CA 63.443 63.443 63.607 -0.164 RESID 32 (T): CB 68.639 68.639 68.510 0.129 RESID 32 (T): H 8.105 8.105 7.989 0.116 RESID 33 (A): N 122.960 122.960 121.704 1.256 RESID 33 (A): HA 5.301 5.301 4.456 0.845 RESID 33 (A): C 175.467 175.467 176.840 -1.373 RESID 33 (A): CA 50.782 50.782 51.156 -0.374 RESID 33 (A): CB 20.256 20.256 20.114 0.142 RESID 33 (A): H 7.328 7.328 7.630 -0.302 RESID 34 (D): N 115.713 115.713 117.476 -1.763 RESID 34 (D): HA 4.194 4.194 4.550 -0.356 RESID 34 (D): C 175.750 175.750 174.545 1.205 RESID 34 (D): CA 55.269 55.269 55.560 -0.291 RESID 34 (D): CB 40.525 40.525 40.236 0.289 RESID 34 (D): H 7.927 7.927 8.040 -0.113 RESID 35 (L): N 119.485 119.485 117.783 1.702 RESID 35 (L): HA 5.102 5.102 5.052 0.050 RESID 35 (L): C 173.060 173.060 174.188 -1.128 RESID 35 (L): CA 54.268 54.268 53.955 0.313 RESID 35 (L): CB 47.326 47.326 46.818 0.508 RESID 35 (L): H 7.820 7.820 7.437 0.383 RESID 36 (Q): N 127.748 127.748 118.797 8.951 RESID 36 (Q): HA 4.790 4.790 5.101 -0.311 RESID 36 (Q): C 173.161 173.161 173.901 -0.740 RESID 36 (Q): CA 55.286 55.286 53.505 1.782 RESID 36 (Q): CB 32.594 32.594 33.143 -0.549 RESID 36 (Q): H 9.050 9.050 9.025 0.025 RESID 37 (I): N 125.606 125.606 120.925 4.681 RESID 37 (I): HA 4.807 4.807 4.709 0.098 RESID 37 (I): C 174.921 174.921 174.495 0.426 RESID 37 (I): CA 59.869 59.869 59.748 0.121 RESID 37 (I): CB 39.750 39.750 40.337 -0.587 RESID 37 (I): H 8.828 8.828 8.317 0.511 RESID 38 (D): N 128.163 128.163 124.683 3.480 RESID 38 (D): HA 5.259 5.259 4.970 0.289 RESID 38 (D): C 176.122 176.122 175.281 0.841 RESID 38 (D): CA 52.316 52.316 51.502 0.814 RESID 38 (D): CB 43.251 43.251 45.025 -1.774 RESID 38 (D): H 9.226 9.226 8.466 0.760 RESID 39 (G): N 107.273 107.273 106.675 0.598 RESID 39 (G): C 171.808 171.808 173.085 -1.277 RESID 39 (G): CA 45.108 45.108 44.783 0.325 RESID 39 (G): H 8.682 8.682 8.533 0.149 RESID 40 (C): N 114.602 114.602 118.535 -3.933 RESID 40 (C): HA 4.832 4.832 4.532 0.300 RESID 40 (C): CA 55.517 55.517 57.873 -2.356 RESID 40 (C): CB 30.872 30.872 31.150 -0.278 RESID 40 (C): H 7.784 7.784 8.181 -0.397 RESID 41 (D): N 121.388 121.388 121.958 -0.570 RESID 41 (D): HA 4.618 4.618 4.705 -0.087 RESID 41 (D): CA 54.808 54.808 54.532 0.276 RESID 41 (D): CB 41.299 41.299 40.777 0.522 RESID 41 (D): H 8.496 8.496 8.352 0.144 RESID 42 (Q): N 118.506 118.506 119.430 -0.924 RESID 42 (Q): HA 4.900 4.900 4.551 0.349 RESID 42 (Q): CA 52.529 52.529 52.873 -0.344 RESID 42 (Q): CB 30.580 30.580 28.857 1.724 RESID 42 (Q): H 7.592 7.592 7.789 -0.197 RESID 43 (P): HA 4.438 4.438 4.686 -0.248 RESID 43 (P): CA 63.283 63.283 62.851 0.432 RESID 43 (P): CB 32.178 32.178 32.310 -0.132 RESID 44 (G): N 109.062 109.062 111.768 -2.706 RESID 44 (G): CA 45.265 45.265 43.785 1.480 RESID 44 (G): H 8.249 8.249 8.366 -0.117 RESID 45 (P): HA 4.535 4.535 4.474 0.061 RESID 45 (P): CA 63.511 63.511 62.705 0.806 RESID 45 (P): CB 33.193 33.193 32.291 0.902 RESID 46 (D): N 121.254 121.254 116.628 4.626 RESID 46 (D): HA 4.784 4.784 4.207 0.577 RESID 46 (D): C 174.555 174.555 174.295 0.260 RESID 46 (D): CA 55.268 55.268 54.792 0.476 RESID 46 (D): CB 43.360 43.360 41.392 1.968 RESID 46 (D): H 8.533 8.533 8.387 0.146 RESID 47 (N): N 118.452 118.452 121.331 -2.879 RESID 47 (N): HA 4.912 4.912 4.923 -0.011 RESID 47 (N): C 172.394 172.394 174.487 -2.093 RESID 47 (N): CA 52.877 52.877 51.747 1.130 RESID 47 (N): CB 42.185 42.185 39.924 2.261 RESID 47 (N): H 8.668 8.668 8.343 0.325 RESID 48 (I): N 126.910 126.910 126.189 0.721 RESID 48 (I): HA 5.269 5.269 3.938 1.331 RESID 48 (I): CA 57.457 57.457 61.163 -3.706 RESID 48 (I): CB 39.411 39.411 37.279 2.132 RESID 48 (I): H 8.377 8.377 8.353 0.024 RESID 49 (P): HA 4.571 4.571 4.456 0.115 RESID 49 (P): CA 62.019 62.019 62.415 -0.396 RESID 49 (P): CB 34.068 34.068 32.894 1.174 RESID 50 (D): N 117.512 117.512 118.061 -0.549 RESID 50 (D): HA 4.847 4.847 4.822 0.025 RESID 50 (D): C 175.105 175.105 174.943 0.162 RESID 50 (D): CA 52.186 52.186 53.641 -1.455 RESID 50 (D): CB 40.206 40.206 41.014 -0.808 RESID 50 (D): H 7.928 7.928 8.537 -0.609 RESID 51 (C): N 117.841 117.841 118.071 -0.230 RESID 51 (C): HA 4.645 4.645 4.795 -0.150 RESID 51 (C): C 173.952 173.952 173.519 0.433 RESID 51 (C): CA 57.079 57.079 57.453 -0.374 RESID 51 (C): CB 31.834 31.834 30.029 1.805 RESID 51 (C): H 6.998 6.998 7.753 -0.755 RESID 52 (D): N 113.831 113.831 123.985 -10.154 RESID 52 (D): HA 4.790 4.790 4.674 0.116 RESID 52 (D): C 177.522 177.522 175.198 2.324 RESID 52 (D): CA 52.266 52.266 52.796 -0.530 RESID 52 (D): CB 41.108 41.108 38.927 2.181 RESID 52 (D): H 7.839 7.839 8.508 -0.669 RESID 53 (C): N 120.924 120.924 120.546 0.378 RESID 53 (C): HA 4.176 4.176 4.225 -0.049 RESID 53 (C): C 177.320 177.320 175.743 1.577 RESID 53 (C): CA 62.456 62.456 59.596 2.860 RESID 53 (C): CB 31.077 31.077 27.792 3.285 RESID 53 (C): H 8.180 8.180 8.384 -0.204 RESID 54 (T): N 108.381 108.381 113.270 -4.889 RESID 54 (T): HA 4.168 4.168 4.186 -0.018 RESID 54 (T): C 172.044 172.044 175.091 -3.047 RESID 54 (T): CA 60.645 60.645 62.985 -2.340 RESID 54 (T): CB 69.425 69.425 69.125 0.300 RESID 54 (T): H 8.728 8.728 8.064 0.664 RESID 55 (S): N 114.465 114.465 120.331 -5.866 RESID 55 (S): HA 4.906 4.906 4.538 0.368 RESID 55 (S): C 172.897 172.897 174.457 -1.560 RESID 55 (S): CA 56.279 56.279 58.295 -2.016 RESID 55 (S): CB 66.156 66.156 63.011 3.145 RESID 55 (S): H 7.433 7.433 8.108 -0.675 RESID 56 (G): N 106.492 106.492 113.612 -7.120 RESID 56 (G): C 172.400 172.400 172.568 -0.168 RESID 56 (G): CA 46.778 46.778 44.498 2.280 RESID 56 (G): H 8.431 8.431 8.533 -0.102 RESID 57 (C): N 123.907 123.907 118.041 5.866 RESID 57 (C): HA 5.755 5.755 5.707 0.048 RESID 57 (C): C 171.012 171.012 173.044 -2.032 RESID 57 (C): CA 54.317 54.317 56.840 -2.523 RESID 57 (C): CB 32.040 32.040 30.130 1.911 RESID 57 (C): H 9.782 9.782 8.749 1.033 RESID 58 (Y): N 121.251 121.251 121.771 -0.520 RESID 58 (Y): HA 6.413 6.413 5.631 0.782 RESID 58 (Y): C 172.177 172.177 173.457 -1.280 RESID 58 (Y): CA 54.179 54.179 54.320 -0.141 RESID 58 (Y): CB 44.751 44.751 41.755 2.996 RESID 58 (Y): H 9.324 9.324 8.856 0.468 RESID 59 (Y): N 119.921 119.921 124.968 -5.047 RESID 59 (Y): HA 3.155 3.155 3.611 -0.456 RESID 59 (Y): C 173.490 173.490 174.295 -0.805 RESID 59 (Y): CA 56.439 56.439 57.376 -0.937 RESID 59 (Y): CB 38.280 38.280 37.220 1.060 RESID 59 (Y): H 7.851 7.851 7.698 0.153 RESID 60 (S): N 122.333 122.333 121.979 0.354 RESID 60 (S): HA 4.286 4.286 4.097 0.189 RESID 60 (S): C 174.282 174.282 174.696 -0.414 RESID 60 (S): CA 54.201 54.201 56.981 -2.780 RESID 60 (S): CB 63.429 63.429 63.554 -0.125 RESID 60 (S): H 7.184 7.184 7.999 -0.815 RESID 61 (R): N 131.876 131.876 129.290 2.586 RESID 61 (R): HA 3.755 3.755 3.913 -0.158 RESID 61 (R): C 179.454 179.454 176.924 2.530 RESID 61 (R): CA 58.733 58.733 58.322 0.411 RESID 61 (R): CB 29.216 29.216 30.262 -1.046 RESID 61 (R): H 9.058 9.058 8.899 0.159 RESID 62 (S): N 115.806 115.806 114.423 1.383 RESID 62 (S): HA 4.021 4.021 4.250 -0.229 RESID 62 (S): C 177.405 177.405 175.045 2.360 RESID 62 (S): CA 60.787 60.787 60.929 -0.142 RESID 62 (S): CB 60.994 60.994 63.247 -2.253 RESID 62 (S): H 8.933 8.933 8.385 0.548 RESID 63 (L): N 120.142 120.142 120.034 0.108 RESID 63 (L): HA 4.315 4.315 4.534 -0.219 RESID 63 (L): C 175.462 175.462 176.579 -1.117 RESID 63 (L): CA 54.589 54.589 54.079 0.510 RESID 63 (L): CB 41.583 41.583 42.079 -0.496 RESID 63 (L): H 7.372 7.372 7.072 0.300 RESID 64 (D): N 124.723 124.723 119.521 5.202 RESID 64 (D): HA 4.308 4.308 4.061 0.247 RESID 64 (D): C 174.405 174.405 174.449 -0.044 RESID 64 (D): CA 54.269 54.269 55.065 -0.796 RESID 64 (D): CB 39.892 39.892 40.226 -0.334 RESID 64 (D): H 8.122 8.122 7.828 0.294 RESID 65 (R): N 111.932 111.932 113.504 -1.572 RESID 65 (R): HA 4.648 4.648 4.625 0.023 RESID 65 (R): C 172.842 172.842 173.990 -1.148 RESID 65 (R): CA 54.327 54.327 54.451 -0.124 RESID 65 (R): CB 33.013 33.013 31.273 1.740 RESID 65 (R): H 7.434 7.434 7.553 -0.119 RESID 66 (Y): N 121.286 121.286 122.311 -1.025 RESID 66 (Y): HA 4.821 4.821 4.767 0.054 RESID 66 (Y): C 176.123 176.123 176.413 -0.290 RESID 66 (Y): CA 56.752 56.752 59.346 -2.594 RESID 66 (Y): CB 41.877 41.877 39.198 2.679 RESID 66 (Y): H 8.068 8.068 8.718 -0.650 RESID 67 (I): N 119.080 119.080 120.134 -1.054 RESID 67 (I): HA 4.620 4.620 4.835 -0.215 RESID 67 (I): CA 57.840 57.840 57.206 0.634 RESID 67 (I): CB 41.191 41.191 41.458 -0.267 RESID 67 (I): H 8.640 8.640 8.622 0.018 RESID 68 (P): HA 4.772 4.772 4.969 -0.197 RESID 68 (P): CA 62.709 62.709 62.726 -0.017 RESID 68 (P): CB 32.923 32.923 31.559 1.364 RESID 69 (V): N 120.668 120.668 119.087 1.581 RESID 69 (V): HA 4.764 4.764 4.598 0.166 RESID 69 (V): C 171.299 171.299 173.822 -2.523 RESID 69 (V): CA 60.758 60.758 59.475 1.283 RESID 69 (V): CB 36.158 36.158 36.355 -0.197 RESID 69 (V): H 8.866 8.866 8.673 0.193 RESID 70 (E): N 127.352 127.352 121.218 6.134 RESID 70 (E): HA 4.694 4.694 4.530 0.164 RESID 70 (E): C 176.084 176.084 175.547 0.537 RESID 70 (E): CA 55.438 55.438 54.704 0.734 RESID 70 (E): CB 31.941 31.941 31.491 0.449 RESID 70 (E): H 8.303 8.303 8.455 -0.152 RESID 71 (C): N 118.985 118.985 123.079 -4.094 RESID 71 (C): HA 5.283 5.283 4.949 0.334 RESID 71 (C): C 173.987 173.987 173.893 0.094 RESID 71 (C): CA 56.927 56.927 56.789 0.138 RESID 71 (C): CB 32.056 32.056 31.821 0.235 RESID 71 (C): H 8.044 8.044 8.005 0.039 RESID 72 (E): N 119.188 119.188 118.489 0.699 RESID 72 (E): HA 4.550 4.550 4.431 0.119 RESID 72 (E): C 175.540 175.540 174.678 0.862 RESID 72 (E): CA 54.422 54.422 54.295 0.127 RESID 72 (E): CB 32.723 32.723 31.762 0.961 RESID 72 (E): H 8.651 8.651 8.269 0.382 RESID 73 (A): N 128.127 128.127 127.674 0.453 RESID 73 (A): HA 4.894 4.894 4.226 0.668 RESID 73 (A): C 177.065 177.065 176.823 0.242 RESID 73 (A): CA 51.934 51.934 51.979 -0.045 RESID 73 (A): CB 19.744 19.744 18.855 0.889 RESID 73 (A): H 8.825 8.825 8.607 0.218 RESID 74 (H): N 120.049 120.049 126.037 -5.988 RESID 74 (H): HA 4.730 4.730 4.569 0.161 RESID 74 (H): C 173.973 173.973 175.178 -1.205 RESID 74 (H): CA 54.940 54.940 55.065 -0.125 RESID 74 (H): CB 32.641 32.641 31.284 1.357 RESID 74 (H): H 8.813 8.813 8.928 -0.115 RESID 75 (D): N 125.469 125.469 126.399 -0.930 RESID 75 (D): HA 4.619 4.619 4.448 0.171 RESID 75 (D): CA 57.576 57.576 57.370 0.206 RESID 75 (D): CB 42.215 42.215 41.267 0.948 RESID 75 (D): H 8.951 8.951 8.956 -0.005 RESID 76 (W): N 113.768 113.768 114.638 -0.870 RESID 76 (W): HA 5.455 5.455 5.042 0.413 RESID 76 (W): CA 54.833 54.833 54.630 0.203 RESID 76 (W): CB 31.701 31.701 31.563 0.138 RESID 76 (W): H 7.574 7.574 6.993 0.581 RESID 77 (Y): N 122.650 122.650 119.874 2.776 RESID 77 (Y): CA 57.248 57.248 56.144 1.104 RESID 77 (Y): CB 33.700 33.700 41.609 -7.909 RESID 77 (Y): H 8.981 8.981 8.316 0.665 RESID 78 (P): HA 4.493 4.493 4.823 -0.330 RESID 78 (P): CA 62.242 62.242 62.691 -0.449 RESID 78 (P): CB 31.237 31.237 32.522 -1.285 RESID 79 (V): N 123.871 123.871 122.884 0.987 RESID 79 (V): HA 3.953 3.953 4.523 -0.570 RESID 79 (V): C 174.991 174.991 174.465 0.526 RESID 79 (V): CA 61.545 61.545 59.682 1.863 RESID 79 (V): CB 33.090 33.090 34.667 -1.577 RESID 79 (V): H 8.512 8.512 9.013 -0.501 RESID 80 (E): N 124.050 124.050 128.502 -4.452 RESID 80 (E): HA 4.072 4.072 4.190 -0.118 RESID 80 (E): C 175.607 175.607 175.498 0.109 RESID 80 (E): CA 56.291 56.291 56.422 -0.131 RESID 80 (E): CB 30.272 30.272 30.130 0.142 RESID 80 (E): H 8.068 8.068 8.721 -0.653 RESID 81 (E): N 120.701 120.701 126.278 -5.577 RESID 81 (E): HA 4.194 4.194 4.289 -0.095 RESID 81 (E): C 175.817 175.817 176.399 -0.582 RESID 81 (E): CA 57.390 57.390 57.559 -0.169 RESID 81 (E): CB 30.713 30.713 28.926 1.787 RESID 81 (E): H 8.751 8.751 8.651 0.100 RESID 82 (T): N 115.162 115.162 118.787 -3.625 RESID 82 (T): HA 4.688 4.688 4.468 0.220 RESID 82 (T): CA 60.041 60.041 61.609 -1.568 RESID 82 (T): CB 73.866 73.866 70.060 3.806 RESID 82 (T): H 8.631 8.631 8.640 -0.009 RESID 83 (Q): N 116.650 116.650 118.239 -1.589 RESID 83 (Q): HA 4.629 4.629 4.013 0.616 RESID 83 (Q): CA 57.643 57.643 58.428 -0.784 RESID 83 (Q): CB 30.537 30.537 28.077 2.460 RESID 83 (Q): H 8.714 8.714 8.958 -0.244 RESID 86 (P): HA 4.779 4.779 4.540 0.239 RESID 86 (P): CA 62.018 62.018 62.519 -0.501 RESID 86 (P): CB 32.818 32.818 32.779 0.039 RESID 87 (K): N 123.136 123.136 120.530 2.606 RESID 87 (K): HA 4.545 4.545 4.495 0.050 RESID 87 (K): C 176.411 176.411 176.661 -0.250 RESID 87 (K): CA 57.800 57.800 57.322 0.478 RESID 87 (K): CB 32.322 32.322 32.958 -0.636 RESID 87 (K): H 8.936 8.936 8.408 0.528 RESID 88 (H): N 119.788 119.788 123.637 -3.849 RESID 88 (H): HA 4.973 4.973 4.679 0.294 RESID 88 (H): C 171.431 171.431 173.127 -1.696 RESID 88 (H): CA 55.171 55.171 56.075 -0.903 RESID 88 (H): CB 29.695 29.695 32.668 -2.973 RESID 88 (H): H 8.490 8.490 8.441 0.049 RESID 89 (I): N 120.371 120.371 120.202 0.169 RESID 89 (I): HA 4.453 4.453 4.723 -0.270 RESID 89 (I): C 176.167 176.167 175.301 0.866 RESID 89 (I): CA 60.066 60.066 59.982 0.084 RESID 89 (I): CB 38.855 38.855 40.079 -1.224 RESID 89 (I): H 8.417 8.417 8.272 0.145 RESID 90 (Q): N 122.913 122.913 123.585 -0.672 RESID 90 (Q): HA 5.313 5.313 4.920 0.393 RESID 90 (Q): CA 54.194 54.194 54.257 -0.063 RESID 90 (Q): CB 32.780 32.780 32.842 -0.062 RESID 90 (Q): H 8.286 8.286 8.935 -0.649 RESID 91 (Y): N 117.779 117.779 116.806 0.973 RESID 91 (Y): HA 5.394 5.394 4.895 0.499 RESID 91 (Y): C 175.762 175.762 175.290 0.472 RESID 91 (Y): CA 56.672 56.672 57.363 -0.691 RESID 91 (Y): CB 41.701 41.701 42.662 -0.961 RESID 91 (Y): H 8.086 8.086 8.418 -0.332 RESID 92 (N): N 113.182 113.182 115.787 -2.605 RESID 92 (N): HA 4.558 4.558 4.369 0.189 RESID 92 (N): C 172.369 172.369 173.939 -1.570 RESID 92 (N): CA 55.522 55.522 54.042 1.480 RESID 92 (N): CB 37.732 37.732 36.477 1.255 RESID 92 (N): H 8.529 8.529 8.744 -0.215 RESID 93 (L): N 117.359 117.359 119.395 -2.036 RESID 93 (L): HA 5.455 5.455 5.087 0.368 RESID 93 (L): C 177.709 177.709 175.444 2.265 RESID 93 (L): CA 54.341 54.341 54.066 0.275 RESID 93 (L): CB 47.006 47.006 43.960 3.046 RESID 93 (L): H 7.846 7.846 8.338 -0.492 RESID 94 (L): N 123.298 123.298 125.211 -1.913 RESID 94 (L): HA 5.014 5.014 5.003 0.011 RESID 94 (L): C 175.771 175.771 176.212 -0.441 RESID 94 (L): CA 53.889 53.889 53.263 0.626 RESID 94 (L): CB 44.784 44.784 42.253 2.531 RESID 94 (L): H 9.155 9.155 8.749 0.406 RESID 95 (I): N 121.585 121.585 124.581 -2.996 RESID 95 (I): HA 5.166 5.166 4.668 0.498 RESID 95 (I): C 175.885 175.885 175.518 0.367 RESID 95 (I): CA 59.795 59.795 59.122 0.673 RESID 95 (I): CB 39.820 39.820 38.453 1.367 RESID 95 (I): H 8.920 8.920 7.399 1.521 RESID 96 (G): N 115.891 115.891 113.640 2.251 RESID 96 (G): C 171.937 171.937 171.962 -0.025 RESID 96 (G): CA 44.865 44.865 44.265 0.600 RESID 96 (G): H 9.223 9.223 8.574 0.649 RESID 97 (E): N 119.340 119.340 122.281 -2.941 RESID 97 (E): HA 4.831 4.831 5.163 -0.332 RESID 97 (E): C 175.567 175.567 175.730 -0.163 RESID 97 (E): CA 55.736 55.736 54.470 1.266 RESID 97 (E): CB 31.009 31.009 31.233 -0.224 RESID 97 (E): H 8.197 8.197 8.132 0.065 RESID 98 (G): N 113.912 113.912 111.396 2.516 RESID 98 (G): CA 45.089 45.089 42.943 2.146 RESID 98 (G): H 7.767 7.767 8.011 -0.244 RESID 99 (P): HA 4.347 4.347 4.399 -0.052 RESID 99 (P): CA 62.396 62.396 63.289 -0.893 RESID 99 (P): CB 32.558 32.558 31.942 0.616 RESID 100 (C): N 122.972 122.972 115.463 7.509 RESID 100 (C): HA 4.567 4.567 4.272 0.295 RESID 100 (C): C 172.077 172.077 174.722 -2.645 RESID 100 (C): CA 60.097 60.097 59.247 0.850 RESID 100 (C): CB 28.063 28.063 25.770 2.292 RESID 100 (C): H 8.219 8.219 8.047 0.172 RESID 101 (V): N 123.973 123.973 116.973 7.000 RESID 101 (V): HA 4.888 4.888 4.330 0.558 RESID 101 (V): CA 58.947 58.947 59.832 -0.885 RESID 101 (V): CB 32.322 32.322 31.950 0.372 RESID 101 (V): H 8.662 8.662 7.813 0.849 RESID 103 (G): C 175.333 175.333 173.721 1.612 RESID 103 (G): CA 45.683 45.683 45.408 0.275 RESID 104 (D): N 121.740 121.740 119.032 2.708 RESID 104 (D): HA 4.836 4.836 4.716 0.120 RESID 104 (D): C 176.601 176.601 176.105 0.496 RESID 104 (D): CA 54.700 54.700 52.757 1.943 RESID 104 (D): CB 41.322 41.322 40.754 0.568 RESID 104 (D): H 8.217 8.217 7.681 0.536 RESID 105 (A): N 121.750 121.750 122.474 -0.724 RESID 105 (A): HA 3.707 3.707 3.902 -0.195 RESID 105 (A): C 175.218 175.218 178.098 -2.880 RESID 105 (A): CA 54.002 54.002 53.490 0.512 RESID 105 (A): CB 18.021 18.021 18.070 -0.049 RESID 105 (A): H 7.672 7.672 8.031 -0.359 RESID 106 (G): N 110.675 110.675 111.522 -0.847 RESID 106 (G): C 174.112 174.112 174.616 -0.504 RESID 106 (G): CA 45.354 45.354 44.582 0.772 RESID 106 (G): H 8.781 8.781 7.882 0.899 RESID 107 (G): N 104.052 104.052 110.400 -6.348 RESID 107 (G): C 173.970 173.970 174.119 -0.149 RESID 107 (G): CA 46.405 46.405 45.343 1.062 RESID 107 (G): H 7.727 7.727 7.876 -0.149 RESID 108 (K): N 122.212 122.212 126.990 -4.778 RESID 108 (K): HA 4.442 4.442 4.493 -0.051 RESID 108 (K): C 175.056 175.056 175.578 -0.522 RESID 108 (K): CA 58.497 58.497 56.916 1.581 RESID 108 (K): CB 36.053 36.053 34.163 1.890 RESID 108 (K): H 8.553 8.553 9.322 -0.769 RESID 109 (L): N 119.300 119.300 128.180 -8.880 RESID 109 (L): HA 4.881 4.881 5.279 -0.398 RESID 109 (L): C 175.017 175.017 174.794 0.223 RESID 109 (L): CA 53.372 53.372 53.795 -0.423 RESID 109 (L): CB 43.275 43.275 43.356 -0.081 RESID 109 (L): H 8.065 8.065 9.030 -0.965 RESID 110 (L): N 126.757 126.757 127.894 -1.137 RESID 110 (L): HA 5.498 5.498 4.870 0.628 RESID 110 (L): C 176.125 176.125 175.907 0.218 RESID 110 (L): CA 55.318 55.318 54.441 0.877 RESID 110 (L): CB 44.799 44.799 44.042 0.757 RESID 110 (L): H 9.450 9.450 9.170 0.280 RESID 111 (C): N 118.897 118.897 121.097 -2.200 RESID 111 (C): HA 5.254 5.254 4.858 0.396 RESID 111 (C): C 177.063 177.063 175.905 1.158 RESID 111 (C): CA 57.201 57.201 56.370 0.831 RESID 111 (C): CB 32.532 32.532 30.935 1.597 RESID 111 (C): H 8.575 8.575 8.739 -0.164 RESID 112 (R): N 116.382 116.382 120.134 -3.752 RESID 112 (R): HA 3.918 3.918 3.900 0.018 RESID 112 (R): C 176.892 176.892 177.583 -0.691 RESID 112 (R): CA 59.714 59.714 58.618 1.096 RESID 112 (R): CB 29.874 29.874 29.322 0.552 RESID 112 (R): H 8.350 8.350 8.657 -0.307 RESID 113 (H): N 121.579 121.579 114.192 7.387 RESID 113 (H): HA 4.480 4.480 4.701 -0.221 RESID 113 (H): C 175.439 175.439 175.708 -0.269 RESID 113 (H): CA 58.739 58.739 56.365 2.374 RESID 113 (H): CB 31.050 31.050 30.783 0.267 RESID 113 (H): H 10.445 10.445 7.197 3.248 RESID 114 (G): N 108.273 108.273 105.533 2.740 RESID 114 (G): C 169.307 169.307 172.794 -3.487 RESID 114 (G): CA 45.413 45.413 44.918 0.495 RESID 114 (G): H 7.689 7.689 7.436 0.253 RESID 115 (V): N 120.998 120.998 121.842 -0.844 RESID 115 (V): HA 4.476 4.476 4.033 0.443 RESID 115 (V): C 173.881 173.881 176.454 -2.573 RESID 115 (V): CA 62.513 62.513 64.610 -2.097 RESID 115 (V): CB 32.113 32.113 32.069 0.044 RESID 115 (V): H 8.455 8.455 8.447 0.008 RESID 116 (I): N 114.566 114.566 117.877 -3.311 RESID 116 (I): HA 4.603 4.603 4.654 -0.051 RESID 116 (I): C 175.445 175.445 175.165 0.280 RESID 116 (I): CA 61.470 61.470 60.250 1.220 RESID 116 (I): CB 40.782 40.782 39.372 1.410 RESID 116 (I): H 8.460 8.460 8.948 -0.488 RESID 117 (G): N 106.195 106.195 107.783 -1.588 RESID 117 (G): C 171.664 171.664 172.057 -0.393 RESID 117 (G): CA 46.303 46.303 45.722 0.581 RESID 117 (G): H 7.827 7.827 7.499 0.328 RESID 118 (I): N 109.501 109.501 115.186 -5.685 RESID 118 (I): HA 5.611 5.611 5.510 0.101 RESID 118 (I): C 176.642 176.642 175.301 1.341 RESID 118 (I): CA 58.787 58.787 57.866 0.921 RESID 118 (I): CB 43.351 43.351 41.791 1.560 RESID 118 (I): H 7.571 7.571 8.149 -0.578 RESID 119 (I): N 124.258 124.258 119.861 4.397 RESID 119 (I): HA 3.774 3.774 3.446 0.328 RESID 119 (I): C 177.447 177.447 176.554 0.893 RESID 119 (I): CA 64.399 64.399 61.650 2.749 RESID 119 (I): CB 39.393 39.393 36.559 2.834 RESID 119 (I): H 9.465 9.465 8.000 1.465 RESID 120 (T): N 122.153 122.153 122.974 -0.821 RESID 120 (T): HA 4.670 4.670 4.375 0.295 RESID 120 (T): C 171.416 171.416 173.851 -2.435 RESID 120 (T): CA 61.440 61.440 60.855 0.585 RESID 120 (T): CB 70.455 70.455 69.418 1.037 RESID 120 (T): H 9.400 9.400 8.103 1.297 RESID 121 (A): N 124.014 124.014 122.488 1.526 RESID 121 (A): HA 4.583 4.583 4.528 0.055 RESID 121 (A): C 173.695 173.695 175.053 -1.358 RESID 121 (A): CA 51.833 51.833 51.905 -0.072 RESID 121 (A): CB 22.523 22.523 21.629 0.894 RESID 121 (A): H 7.885 7.885 7.173 0.712 RESID 122 (G): N 103.252 103.252 107.282 -4.030 RESID 122 (G): C 172.124 172.124 172.866 -0.742 RESID 122 (G): CA 45.917 45.917 45.059 0.858 RESID 122 (G): H 7.828 7.828 8.158 -0.330 RESID 123 (G): N 107.688 107.688 107.954 -0.266 RESID 123 (G): C 174.470 174.470 172.802 1.668 RESID 123 (G): CA 45.051 45.051 44.991 0.060 RESID 123 (G): H 8.285 8.285 9.061 -0.776 RESID 124 (D): N 120.288 120.288 121.907 -1.619 RESID 124 (D): HA 4.621 4.621 4.689 -0.068 RESID 124 (D): C 176.061 176.061 176.891 -0.830 RESID 124 (D): CA 55.465 55.465 54.416 1.049 RESID 124 (D): CB 40.111 40.111 40.245 -0.134 RESID 124 (D): H 9.054 9.054 8.394 0.660 RESID 125 (G): N 105.482 105.482 111.425 -5.943 RESID 125 (G): C 174.566 174.566 173.543 1.023 RESID 125 (G): CA 45.493 45.493 45.921 -0.428 RESID 125 (G): H 8.567 8.567 8.823 -0.256 RESID 126 (H): N 117.677 117.677 118.872 -1.195 RESID 126 (H): HA 5.449 5.449 5.671 -0.222 RESID 126 (H): C 172.058 172.058 173.335 -1.277 RESID 126 (H): CA 54.653 54.653 54.148 0.505 RESID 126 (H): CB 31.709 31.709 32.863 -1.154 RESID 126 (H): H 7.852 7.852 7.669 0.183 RESID 127 (V): N 121.145 121.145 124.517 -3.372 RESID 127 (V): HA 4.230 4.230 4.533 -0.303 RESID 127 (V): C 170.317 170.317 173.427 -3.110 RESID 127 (V): CA 60.125 60.125 59.727 0.397 RESID 127 (V): CB 34.681 34.681 35.289 -0.608 RESID 127 (V): H 8.857 8.857 7.806 1.051 RESID 128 (A): N 127.867 127.867 131.841 -3.974 RESID 128 (A): HA 5.222 5.222 4.769 0.453 RESID 128 (A): C 175.506 175.506 175.657 -0.151 RESID 128 (A): CA 49.199 49.199 51.065 -1.866 RESID 128 (A): CB 21.731 21.731 20.827 0.904 RESID 128 (A): H 8.400 8.400 8.263 0.137 RESID 129 (F): N 121.202 121.202 117.472 3.730 RESID 129 (F): HA 5.301 5.301 5.083 0.218 RESID 129 (F): C 176.082 176.082 175.403 0.679 RESID 129 (F): CA 54.759 54.759 56.630 -1.871 RESID 129 (F): CB 41.372 41.372 43.616 -2.244 RESID 129 (F): H 9.689 9.689 8.172 1.517 RESID 130 (T): N 121.809 121.809 120.578 1.231 RESID 130 (T): HA 4.573 4.573 4.498 0.075 RESID 130 (T): C 173.050 173.050 174.346 -1.296 RESID 130 (T): CA 63.487 63.487 61.327 2.160 RESID 130 (T): CB 70.852 70.852 69.046 1.806 RESID 130 (T): H 8.848 8.848 9.059 -0.211 RESID 131 (D): N 128.382 128.382 130.985 -2.603 RESID 131 (D): HA 4.915 4.915 4.817 0.098 RESID 131 (D): C 175.616 175.616 176.651 -1.035 RESID 131 (D): CA 52.924 52.924 55.459 -2.535 RESID 131 (D): CB 41.513 41.513 41.227 0.285 RESID 131 (D): H 8.722 8.722 8.610 0.112 RESID 132 (L): N 123.250 123.250 127.077 -3.827 RESID 132 (L): HA 4.325 4.325 4.349 -0.024 RESID 132 (L): C 179.704 179.704 177.911 1.793 RESID 132 (L): CA 55.286 55.286 55.043 0.243 RESID 132 (L): CB 42.640 42.640 41.936 0.704 RESID 132 (L): H 8.788 8.788 8.011 0.777 RESID 133 (R): N 119.561 119.561 120.659 -1.098 RESID 133 (R): HA 3.977 3.977 4.179 -0.202 RESID 133 (R): C 177.476 177.476 175.168 2.308 RESID 133 (R): CA 61.799 61.799 60.600 1.199 RESID 133 (R): CB 27.601 27.601 28.601 -1.000 RESID 133 (R): H 8.961 8.961 7.567 1.394 RESID 134 (P): HA 4.284 4.284 4.377 -0.093 RESID 134 (P): C 175.695 175.695 175.510 0.185 RESID 134 (P): CA 64.508 64.508 63.608 0.900 RESID 134 (P): CB 31.008 31.008 29.913 1.095 RESID 135 (Y): N 114.745 114.745 119.778 -5.033 RESID 135 (Y): HA 4.420 4.420 4.601 -0.181 RESID 135 (Y): C 175.146 175.146 175.261 -0.115 RESID 135 (Y): CA 57.322 57.322 58.823 -1.501 RESID 135 (Y): CB 39.549 39.549 40.660 -1.111 RESID 135 (Y): H 7.419 7.419 8.690 -1.271 RESID 136 (N): N 119.088 119.088 119.150 -0.062 RESID 136 (N): HA 4.622 4.622 5.084 -0.462 RESID 136 (N): C 175.650 175.650 175.705 -0.055 RESID 136 (N): CA 53.601 53.601 52.754 0.847 RESID 136 (N): CB 38.741 38.741 40.353 -1.612 RESID 136 (N): H 7.245 7.245 7.805 -0.560 RESID 137 (I): N 126.031 126.031 121.441 4.590 RESID 137 (I): HA 4.135 4.135 4.356 -0.221 RESID 137 (I): C 175.636 175.636 176.119 -0.483 RESID 137 (I): CA 61.215 61.215 59.899 1.316 RESID 137 (I): CB 38.380 38.380 34.563 3.817 RESID 137 (I): H 7.849 7.849 8.672 -0.824 RESID 138 (K): N 125.271 125.271 122.245 3.026 RESID 138 (K): HA 4.368 4.368 4.071 0.297 RESID 138 (K): C 176.110 176.110 176.520 -0.410 RESID 138 (K): CA 55.906 55.906 58.222 -2.316 RESID 138 (K): CB 33.564 33.564 32.655 0.909 RESID 138 (K): H 8.171 8.171 7.919 0.252 RESID 139 (A): N 124.226 124.226 119.632 4.594 RESID 139 (A): HA 4.384 4.384 4.347 0.037 RESID 139 (A): C 177.788 177.788 175.826 1.962 RESID 139 (A): CA 52.522 52.522 51.203 1.319 RESID 139 (A): CB 19.531 19.531 19.919 -0.388 RESID 139 (A): H 8.207 8.207 7.458 0.749 RESID 140 (T): N 112.869 112.869 112.653 0.216 RESID 140 (T): HA 4.390 4.390 4.377 0.013 RESID 140 (T): C 174.522 174.522 174.644 -0.122 RESID 140 (T): CA 61.685 61.685 61.946 -0.261 RESID 140 (T): CB 69.961 69.961 69.386 0.575 RESID 140 (T): H 8.094 8.094 8.126 -0.032 RESID 141 (S): N 118.138 118.138 115.406 2.732 RESID 141 (S): HA 4.500 4.500 4.564 -0.064 RESID 141 (S): C 173.503 173.503 174.432 -0.929 RESID 141 (S): CA 58.315 58.315 57.580 0.736 RESID 141 (S): CB 64.039 64.039 64.147 -0.108 RESID 141 (S): H 8.209 8.209 8.187 0.022 N HA C CA CB H RESID 3 (S): -0.536 -1.269 -0.963 -0.869 -1.545 0.516 RESID 4 (D): -4.365 -0.355 2.372 1.011 0.400 -1.508 RESID 5 (L): 9.055 0.251 0.471 -0.208 -1.877 1.351 RESID 6 (F): ----- 0.568 -0.140 -1.264 2.627 ----- RESID 7 (V): -4.547 0.077 -0.299 0.383 -0.414 0.329 RESID 8 (H): 10.417 0.540 -0.135 -0.627 1.810 2.514 RESID 9 (T): 1.410 0.484 0.812 -1.231 -0.448 0.690 RESID 10 (E): -7.860 0.301 -0.275 0.357 2.219 -0.206 RESID 11 (Q): -9.160 -0.131 1.880 0.957 0.658 -0.597 RESID 12 (A): -0.912 -0.262 -1.290 2.007 1.677 -0.383 RESID 13 (I): -6.846 0.660 -0.724 0.441 2.522 1.041 RESID 14 (Y): -1.653 -0.552 -2.665 -0.144 -0.309 0.807 RESID 15 (K): ----- -0.350 ----- 0.467 -3.819 -0.791 RESID 16 (N): -11.252 0.097 -0.449 -0.061 -0.194 -0.631 RESID 17 (A): -2.766 -0.749 1.182 -0.491 -1.351 -0.643 RESID 18 (H): -7.586 0.206 -2.161 -0.278 -2.778 0.192 RESID 19 (L): -1.719 0.214 -2.155 -2.097 -0.148 -1.083 RESID 20 (T): 6.417 0.309 -3.785 -3.249 -0.432 -0.184 RESID 21 (T): -5.628 1.107 ----- -2.765 2.735 0.258 RESID 22 (P): ----- -0.128 -1.176 0.709 0.061 ----- RESID 23 (N): 2.187 0.514 0.193 -2.447 3.037 0.823 RESID 24 (D): 2.287 -0.295 1.724 2.607 -0.460 0.406 RESID 25 (Q): -2.252 0.036 1.233 -1.061 -0.479 0.697 RESID 26 (T): 11.974 0.548 0.539 2.250 -0.696 0.202 RESID 27 (I): 10.249 -0.141 0.403 0.602 0.648 1.307 RESID 28 (L): -1.347 -0.198 -1.303 0.403 0.803 0.326 RESID 29 (L): 5.644 -0.493 -0.775 0.082 -2.066 0.540 RESID 30 (A): 6.703 0.163 0.573 -1.140 -1.746 0.470 RESID 31 (L): 1.330 0.423 ----- 1.349 -0.019 -0.278 RESID 32 (T): ----- 1.185 -1.397 -0.164 0.129 0.116 RESID 33 (A): 1.256 0.845 -1.373 -0.374 0.142 -0.302 RESID 34 (D): -1.763 -0.356 1.205 -0.291 0.289 -0.113 RESID 35 (L): 1.702 0.050 -1.128 0.313 0.508 0.383 RESID 36 (Q): 8.951 -0.311 -0.740 1.782 -0.549 0.025 RESID 37 (I): 4.681 0.098 0.426 0.121 -0.587 0.511 RESID 38 (D): 3.480 0.289 0.841 0.814 -1.774 0.760 RESID 39 (G): 0.598 ----- -1.277 0.325 ----- 0.149 RESID 40 (C): -3.933 0.300 ----- -2.356 -0.278 -0.397 RESID 41 (D): -0.570 -0.087 ----- 0.276 0.522 0.144 RESID 42 (Q): -0.924 0.349 ----- -0.344 1.724 -0.197 RESID 43 (P): ----- -0.248 ----- 0.432 -0.132 ----- RESID 44 (G): -2.706 ----- ----- 1.480 ----- -0.117 RESID 45 (P): ----- 0.061 ----- 0.806 0.902 ----- RESID 46 (D): 4.626 0.577 0.260 0.476 1.968 0.146 RESID 47 (N): -2.879 -0.011 -2.093 1.130 2.261 0.325 RESID 48 (I): 0.721 1.331 ----- -3.706 2.132 0.024 RESID 49 (P): ----- 0.115 ----- -0.396 1.174 ----- RESID 50 (D): -0.549 0.025 0.162 -1.455 -0.808 -0.609 RESID 51 (C): -0.230 -0.150 0.433 -0.374 1.805 -0.755 RESID 52 (D): -10.154 0.116 2.324 -0.530 2.181 -0.669 RESID 53 (C): 0.378 -0.049 1.577 2.860 3.285 -0.204 RESID 54 (T): -4.889 -0.018 -3.047 -2.340 0.300 0.664 RESID 55 (S): -5.866 0.368 -1.560 -2.016 3.145 -0.675 RESID 56 (G): -7.120 ----- -0.168 2.280 ----- -0.102 RESID 57 (C): 5.866 0.048 -2.032 -2.523 1.911 1.033 RESID 58 (Y): -0.520 0.782 -1.280 -0.141 2.996 0.468 RESID 59 (Y): -5.047 -0.456 -0.805 -0.937 1.060 0.153 RESID 60 (S): 0.354 0.189 -0.414 -2.780 -0.125 -0.815 RESID 61 (R): 2.586 -0.158 2.530 0.411 -1.046 0.159 RESID 62 (S): 1.383 -0.229 2.360 -0.142 -2.253 0.548 RESID 63 (L): 0.108 -0.219 -1.117 0.510 -0.496 0.300 RESID 64 (D): 5.202 0.247 -0.044 -0.796 -0.334 0.294 RESID 65 (R): -1.572 0.023 -1.148 -0.124 1.740 -0.119 RESID 66 (Y): -1.025 0.054 -0.290 -2.594 2.679 -0.650 RESID 67 (I): -1.054 -0.215 ----- 0.634 -0.267 0.018 RESID 68 (P): ----- -0.197 ----- -0.017 1.364 ----- RESID 69 (V): 1.581 0.166 -2.523 1.283 -0.197 0.193 RESID 70 (E): 6.134 0.164 0.537 0.734 0.449 -0.152 RESID 71 (C): -4.094 0.334 0.094 0.138 0.235 0.039 RESID 72 (E): 0.699 0.119 0.862 0.127 0.961 0.382 RESID 73 (A): 0.453 0.668 0.242 -0.045 0.889 0.218 RESID 74 (H): -5.988 0.161 -1.205 -0.125 1.357 -0.115 RESID 75 (D): -0.930 0.171 ----- 0.206 0.948 -0.005 RESID 76 (W): -0.870 0.413 ----- 0.203 0.138 0.581 RESID 77 (Y): 2.776 ----- ----- 1.104 -7.909 0.665 RESID 78 (P): ----- -0.330 ----- -0.449 -1.285 ----- RESID 79 (V): 0.987 -0.570 0.526 1.863 -1.577 -0.501 RESID 80 (E): -4.452 -0.118 0.109 -0.131 0.142 -0.653 RESID 81 (E): -5.577 -0.095 -0.582 -0.169 1.787 0.100 RESID 82 (T): -3.625 0.220 ----- -1.568 3.806 -0.009 RESID 83 (Q): -1.589 0.616 ----- -0.784 2.460 -0.244 RESID 86 (P): ----- 0.239 ----- -0.501 0.039 ----- RESID 87 (K): 2.606 0.050 -0.250 0.478 -0.636 0.528 RESID 88 (H): -3.849 0.294 -1.696 -0.903 -2.973 0.049 RESID 89 (I): 0.169 -0.270 0.866 0.084 -1.224 0.145 RESID 90 (Q): -0.672 0.393 ----- -0.063 -0.062 -0.649 RESID 91 (Y): 0.973 0.499 0.472 -0.691 -0.961 -0.332 RESID 92 (N): -2.605 0.189 -1.570 1.480 1.255 -0.215 RESID 93 (L): -2.036 0.368 2.265 0.275 3.046 -0.492 RESID 94 (L): -1.913 0.011 -0.441 0.626 2.531 0.406 RESID 95 (I): -2.996 0.498 0.367 0.673 1.367 1.521 RESID 96 (G): 2.251 ----- -0.025 0.600 ----- 0.649 RESID 97 (E): -2.941 -0.332 -0.163 1.266 -0.224 0.065 RESID 98 (G): 2.516 ----- ----- 2.146 ----- -0.244 RESID 99 (P): ----- -0.052 ----- -0.893 0.616 ----- RESID 100 (C): 7.509 0.295 -2.645 0.850 2.292 0.172 RESID 101 (V): 7.000 0.558 ----- -0.885 0.372 0.849 RESID 103 (G): ----- ----- 1.612 0.275 ----- ----- RESID 104 (D): 2.708 0.120 0.496 1.943 0.568 0.536 RESID 105 (A): -0.724 -0.195 -2.880 0.512 -0.049 -0.359 RESID 106 (G): -0.847 ----- -0.504 0.772 ----- 0.899 RESID 107 (G): -6.348 ----- -0.149 1.062 ----- -0.149 RESID 108 (K): -4.778 -0.051 -0.522 1.581 1.890 -0.769 RESID 109 (L): -8.880 -0.398 0.223 -0.423 -0.081 -0.965 RESID 110 (L): -1.137 0.628 0.218 0.877 0.757 0.280 RESID 111 (C): -2.200 0.396 1.158 0.831 1.597 -0.164 RESID 112 (R): -3.752 0.018 -0.691 1.096 0.552 -0.307 RESID 113 (H): 7.387 -0.221 -0.269 2.374 0.267 3.248 RESID 114 (G): 2.740 ----- -3.487 0.495 ----- 0.253 RESID 115 (V): -0.844 0.443 -2.573 -2.097 0.044 0.008 RESID 116 (I): -3.311 -0.051 0.280 1.220 1.410 -0.488 RESID 117 (G): -1.588 ----- -0.393 0.581 ----- 0.328 RESID 118 (I): -5.685 0.101 1.341 0.921 1.560 -0.578 RESID 119 (I): 4.397 0.328 0.893 2.749 2.834 1.465 RESID 120 (T): -0.821 0.295 -2.435 0.585 1.037 1.297 RESID 121 (A): 1.526 0.055 -1.358 -0.072 0.894 0.712 RESID 122 (G): -4.030 ----- -0.742 0.858 ----- -0.330 RESID 123 (G): -0.266 ----- 1.668 0.060 ----- -0.776 RESID 124 (D): -1.619 -0.068 -0.830 1.049 -0.134 0.660 RESID 125 (G): -5.943 ----- 1.023 -0.428 ----- -0.256 RESID 126 (H): -1.195 -0.222 -1.277 0.505 -1.154 0.183 RESID 127 (V): -3.372 -0.303 -3.110 0.397 -0.608 1.051 RESID 128 (A): -3.974 0.453 -0.151 -1.866 0.904 0.137 RESID 129 (F): 3.730 0.218 0.679 -1.871 -2.244 1.517 RESID 130 (T): 1.231 0.075 -1.296 2.160 1.806 -0.211 RESID 131 (D): -2.603 0.098 -1.035 -2.535 0.285 0.112 RESID 132 (L): -3.827 -0.024 1.793 0.243 0.704 0.777 RESID 133 (R): -1.098 -0.202 2.308 1.199 -1.000 1.394 RESID 134 (P): ----- -0.093 0.185 0.900 1.095 ----- RESID 135 (Y): -5.033 -0.181 -0.115 -1.501 -1.111 -1.271 RESID 136 (N): -0.062 -0.462 -0.055 0.847 -1.612 -0.560 RESID 137 (I): 4.590 -0.221 -0.483 1.316 3.817 -0.824 RESID 138 (K): 3.026 0.297 -0.410 -2.316 0.909 0.252 RESID 139 (A): 4.594 0.037 1.962 1.319 -0.388 0.749 RESID 140 (T): 0.216 0.013 -0.122 -0.261 0.575 -0.032 RESID 141 (S): 2.732 -0.064 -0.929 0.736 -0.108 0.022 DATA CS_STAT_INFO N RMS: 4.398 ppm Count: 123 Average Difference: 0.433 +/- 4.394 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 149 Average Difference: -0.062 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.395 ppm Count: 113 Average Difference: 0.240 +/- 1.380 ppm DATA CS_STAT_INFO CA RMS: 1.314 ppm Count: 137 Average Difference: -0.090 +/- 1.316 ppm DATA CS_STAT_INFO CB RMS: 1.689 ppm Count: 124 Average Difference: -0.395 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 125 Average Difference: -0.140 +/- 0.696 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.516 -0.156 RESID 2 (P): C 178.185 178.185 175.911 2.274 RESID 2 (P): CA 65.722 65.722 62.966 2.756 RESID 2 (P): CB 33.078 33.078 31.753 1.325 RESID 3 (S): N 112.403 112.403 121.451 -9.048 RESID 3 (S): HA 3.136 3.136 4.565 -1.429 RESID 3 (S): C 172.101 172.101 173.474 -1.373 RESID 3 (S): CA 57.421 57.421 57.666 -0.244 RESID 3 (S): CB 62.812 62.812 64.709 -1.897 RESID 3 (S): H 8.494 8.494 8.442 0.052 RESID 4 (D): N 119.024 119.024 124.043 -5.019 RESID 4 (D): HA 4.438 4.438 4.674 -0.236 RESID 4 (D): C 177.371 177.371 174.531 2.840 RESID 4 (D): CA 54.800 54.800 53.755 1.046 RESID 4 (D): CB 41.495 41.495 41.984 -0.489 RESID 4 (D): H 6.841 6.841 8.318 -1.477 RESID 5 (L): N 129.426 129.426 122.765 6.661 RESID 5 (L): HA 4.526 4.526 4.294 0.232 RESID 5 (L): C 176.246 176.246 176.577 -0.331 RESID 5 (L): CA 54.010 54.010 54.507 -0.497 RESID 5 (L): CB 40.690 40.690 42.661 -1.971 RESID 5 (L): H 8.781 8.781 8.156 0.625 RESID 6 (F): HA 4.842 4.842 4.268 0.574 RESID 6 (F): C 174.584 174.584 174.551 0.033 RESID 6 (F): CA 56.782 56.782 58.114 -1.332 RESID 6 (F): CB 39.576 39.576 38.542 1.034 RESID 7 (V): N 118.923 118.923 119.988 -1.065 RESID 7 (V): HA 4.528 4.528 4.394 0.134 RESID 7 (V): C 173.989 173.989 174.201 -0.212 RESID 7 (V): CA 61.571 61.571 60.407 1.163 RESID 7 (V): CB 34.826 34.826 34.897 -0.071 RESID 7 (V): H 8.586 8.586 8.372 0.214 RESID 8 (H): N 132.990 132.990 127.051 5.939 RESID 8 (H): HA 5.997 5.997 4.963 1.034 RESID 8 (H): C 174.184 174.184 174.373 -0.189 RESID 8 (H): CA 53.113 53.113 54.135 -1.022 RESID 8 (H): CB 33.889 33.889 31.709 2.180 RESID 8 (H): H 10.809 10.809 8.416 2.393 RESID 9 (T): N 118.112 118.112 117.549 0.563 RESID 9 (T): HA 5.343 5.343 4.907 0.436 RESID 9 (T): C 175.788 175.788 174.896 0.892 RESID 9 (T): CA 59.768 59.768 60.167 -0.399 RESID 9 (T): CB 70.673 70.673 69.843 0.830 RESID 9 (T): H 9.512 9.512 8.422 1.090 RESID 10 (E): N 117.927 117.927 127.316 -9.389 RESID 10 (E): HA 4.096 4.096 3.839 0.257 RESID 10 (E): C 176.321 176.321 175.938 0.383 RESID 10 (E): CA 59.900 59.900 59.304 0.596 RESID 10 (E): CB 29.983 29.983 28.343 1.640 RESID 10 (E): H 8.812 8.812 9.259 -0.447 RESID 11 (Q): N 110.877 110.877 119.767 -8.890 RESID 11 (Q): HA 4.621 4.621 4.731 -0.110 RESID 11 (Q): C 175.391 175.391 173.857 1.534 RESID 11 (Q): CA 56.071 56.071 55.219 0.852 RESID 11 (Q): CB 31.963 31.963 30.698 1.265 RESID 11 (Q): H 7.797 7.797 8.118 -0.321 RESID 12 (A): N 122.143 122.143 122.864 -0.721 RESID 12 (A): HA 5.049 5.049 5.383 -0.334 RESID 12 (A): C 174.293 174.293 175.426 -1.133 RESID 12 (A): CA 51.943 51.943 50.153 1.790 RESID 12 (A): CB 23.177 23.177 21.738 1.439 RESID 12 (A): H 7.814 7.814 8.477 -0.663 RESID 13 (I): N 119.589 119.589 125.803 -6.214 RESID 13 (I): HA 5.399 5.399 4.869 0.530 RESID 13 (I): C 174.295 174.295 174.870 -0.575 RESID 13 (I): CA 60.102 60.102 59.924 0.178 RESID 13 (I): CB 41.080 41.080 38.606 2.474 RESID 13 (I): H 9.206 9.206 8.263 0.943 RESID 14 (Y): N 127.337 127.337 129.339 -2.002 RESID 14 (Y): HA 4.853 4.853 5.273 -0.420 RESID 14 (Y): C 172.793 172.793 175.449 -2.656 RESID 14 (Y): CA 56.784 56.784 56.999 -0.215 RESID 14 (Y): CB 39.797 39.797 39.485 0.312 RESID 14 (Y): H 9.794 9.794 8.371 1.423 RESID 15 (K): HA 4.372 4.372 4.720 -0.348 RESID 15 (K): CA 55.924 55.924 54.867 1.057 RESID 15 (K): CB 33.563 33.563 35.014 -1.451 RESID 15 (K): H 7.550 7.550 8.447 -0.897 RESID 16 (N): N 107.943 107.943 117.835 -9.892 RESID 16 (N): HA 5.098 5.098 4.704 0.394 RESID 16 (N): C 176.475 176.475 176.876 -0.401 RESID 16 (N): CA 54.072 54.072 53.773 0.299 RESID 16 (N): CB 38.619 38.619 38.626 -0.007 RESID 16 (N): H 8.156 8.156 8.770 -0.614 RESID 17 (A): N 127.319 127.319 128.260 -0.941 RESID 17 (A): HA 3.608 3.608 4.353 -0.745 RESID 17 (A): C 180.081 180.081 178.406 1.675 RESID 17 (A): CA 54.282 54.282 54.671 -0.389 RESID 17 (A): CB 17.646 17.646 19.111 -1.465 RESID 17 (A): H 7.573 7.573 8.928 -1.355 RESID 18 (H): N 108.625 108.625 117.480 -8.855 RESID 18 (H): HA 4.504 4.504 4.328 0.176 RESID 18 (H): C 174.182 174.182 175.965 -1.783 RESID 18 (H): CA 57.782 57.782 58.449 -0.667 RESID 18 (H): CB 26.798 26.798 29.519 -2.721 RESID 18 (H): H 8.118 8.118 8.070 0.048 RESID 19 (L): N 117.682 117.682 117.544 0.138 RESID 19 (L): HA 4.444 4.444 4.110 0.334 RESID 19 (L): C 175.795 175.795 176.943 -1.148 RESID 19 (L): CA 53.309 53.309 56.690 -3.381 RESID 19 (L): CB 42.366 42.366 42.635 -0.269 RESID 19 (L): H 6.677 6.677 8.026 -1.349 RESID 20 (T): N 116.187 116.187 106.917 9.270 RESID 20 (T): HA 4.700 4.700 4.163 0.537 RESID 20 (T): C 171.105 171.105 174.977 -3.872 RESID 20 (T): CA 58.570 58.570 61.441 -2.871 RESID 20 (T): CB 69.724 69.724 69.981 -0.257 RESID 20 (T): H 7.399 7.399 7.275 0.124 RESID 21 (T): N 114.194 114.194 120.029 -5.835 RESID 21 (T): HA 5.124 5.124 4.078 1.046 RESID 21 (T): CA 58.991 58.991 61.537 -2.546 RESID 21 (T): CB 71.564 71.564 68.758 2.806 RESID 21 (T): H 8.410 8.410 7.969 0.441 RESID 22 (P): HA 4.432 4.432 4.533 -0.101 RESID 22 (P): C 175.895 175.895 176.813 -0.918 RESID 22 (P): CA 63.390 63.390 62.730 0.660 RESID 22 (P): CB 32.203 32.203 32.209 -0.006 RESID 23 (N): N 119.233 119.233 117.202 2.031 RESID 23 (N): HA 5.032 5.032 4.462 0.570 RESID 23 (N): C 175.963 175.963 175.596 0.367 RESID 23 (N): CA 52.452 52.452 55.187 -2.735 RESID 23 (N): CB 41.420 41.420 38.337 3.083 RESID 23 (N): H 9.227 9.227 8.416 0.811 RESID 24 (D): N 119.074 119.074 115.926 3.148 RESID 24 (D): HA 4.417 4.417 4.684 -0.267 RESID 24 (D): C 176.983 176.983 175.013 1.970 RESID 24 (D): CA 56.942 56.942 54.380 2.562 RESID 24 (D): CB 40.266 40.266 40.475 -0.209 RESID 24 (D): H 8.649 8.649 8.210 0.439 RESID 25 (Q): N 116.580 116.580 118.091 -1.511 RESID 25 (Q): HA 4.425 4.425 4.444 -0.019 RESID 25 (Q): C 177.373 177.373 176.361 1.012 RESID 25 (Q): CA 55.419 55.419 56.001 -0.582 RESID 25 (Q): CB 28.933 28.933 30.000 -1.067 RESID 25 (Q): H 9.028 9.028 8.441 0.587 RESID 26 (T): N 122.196 122.196 114.487 7.709 RESID 26 (T): HA 4.779 4.779 4.353 0.426 RESID 26 (T): C 174.583 174.583 174.768 -0.185 RESID 26 (T): CA 65.218 65.218 62.512 2.706 RESID 26 (T): CB 68.963 68.963 68.674 0.289 RESID 26 (T): H 7.692 7.692 8.036 -0.344 RESID 27 (I): N 129.367 129.367 125.135 4.232 RESID 27 (I): HA 4.112 4.112 3.705 0.407 RESID 27 (I): C 175.734 175.734 176.332 -0.598 RESID 27 (I): CA 62.558 62.558 64.255 -1.697 RESID 27 (I): CB 40.357 40.357 38.320 2.037 RESID 27 (I): H 9.785 9.785 8.123 1.662 RESID 28 (L): N 120.773 120.773 116.969 3.804 RESID 28 (L): HA 4.506 4.506 4.650 -0.144 RESID 28 (L): C 173.083 173.083 174.435 -1.352 RESID 28 (L): CA 55.337 55.337 53.995 1.342 RESID 28 (L): CB 45.942 45.942 45.761 0.181 RESID 28 (L): H 7.814 7.814 7.497 0.317 RESID 29 (L): N 128.285 128.285 119.831 8.454 RESID 29 (L): HA 4.798 4.798 4.910 -0.112 RESID 29 (L): C 174.589 174.589 174.996 -0.407 RESID 29 (L): CA 54.133 54.133 54.377 -0.244 RESID 29 (L): CB 43.909 43.909 46.091 -2.182 RESID 29 (L): H 8.653 8.653 8.081 0.572 RESID 30 (A): N 132.532 132.532 124.607 7.925 RESID 30 (A): HA 4.995 4.995 4.924 0.071 RESID 30 (A): C 177.994 177.994 177.079 0.915 RESID 30 (A): CA 49.621 49.621 50.689 -1.068 RESID 30 (A): CB 18.022 18.022 19.519 -1.497 RESID 30 (A): H 9.179 9.179 8.853 0.326 RESID 31 (L): N 126.651 126.651 125.700 0.951 RESID 31 (L): HA 4.619 4.619 4.068 0.551 RESID 31 (L): CA 59.032 59.032 58.230 0.803 RESID 31 (L): CB 41.356 41.356 41.536 -0.180 RESID 31 (L): H 8.828 8.828 9.022 -0.194 RESID 32 (T): HA 4.283 4.283 4.070 0.213 RESID 32 (T): C 173.341 173.341 174.681 -1.340 RESID 32 (T): CA 63.443 63.443 65.155 -1.712 RESID 32 (T): CB 68.639 68.639 68.775 -0.136 RESID 32 (T): H 8.105 8.105 8.176 -0.071 RESID 33 (A): N 122.960 122.960 118.734 4.226 RESID 33 (A): HA 5.301 5.301 4.519 0.782 RESID 33 (A): C 175.467 175.467 175.666 -0.199 RESID 33 (A): CA 50.782 50.782 50.235 0.547 RESID 33 (A): CB 20.256 20.256 19.602 0.655 RESID 33 (A): H 7.328 7.328 7.519 -0.191 RESID 34 (D): N 115.713 115.713 118.086 -2.373 RESID 34 (D): HA 4.194 4.194 4.350 -0.156 RESID 34 (D): C 175.750 175.750 174.767 0.983 RESID 34 (D): CA 55.269 55.269 55.396 -0.127 RESID 34 (D): CB 40.525 40.525 40.182 0.343 RESID 34 (D): H 7.927 7.927 7.770 0.157 RESID 35 (L): N 119.485 119.485 119.187 0.298 RESID 35 (L): HA 5.102 5.102 4.825 0.277 RESID 35 (L): C 173.060 173.060 175.135 -2.075 RESID 35 (L): CA 54.268 54.268 54.224 0.044 RESID 35 (L): CB 47.326 47.326 44.412 2.914 RESID 35 (L): H 7.820 7.820 7.714 0.106 RESID 36 (Q): N 127.748 127.748 123.351 4.397 RESID 36 (Q): HA 4.790 4.790 4.788 0.002 RESID 36 (Q): C 173.161 173.161 174.091 -0.930 RESID 36 (Q): CA 55.286 55.286 54.624 0.662 RESID 36 (Q): CB 32.594 32.594 33.861 -1.267 RESID 36 (Q): H 9.050 9.050 8.465 0.585 RESID 37 (I): N 125.606 125.606 120.930 4.676 RESID 37 (I): HA 4.807 4.807 4.988 -0.181 RESID 37 (I): C 174.921 174.921 174.244 0.677 RESID 37 (I): CA 59.869 59.869 59.562 0.307 RESID 37 (I): CB 39.750 39.750 41.797 -2.047 RESID 37 (I): H 8.828 8.828 8.277 0.551 RESID 38 (D): N 128.163 128.163 122.711 5.452 RESID 38 (D): HA 5.259 5.259 4.907 0.352 RESID 38 (D): C 176.122 176.122 174.855 1.267 RESID 38 (D): CA 52.316 52.316 51.749 0.567 RESID 38 (D): CB 43.251 43.251 45.246 -1.996 RESID 38 (D): H 9.226 9.226 8.034 1.192 RESID 39 (G): N 107.273 107.273 107.142 0.131 RESID 39 (G): C 171.808 171.808 173.396 -1.588 RESID 39 (G): CA 45.108 45.108 44.250 0.858 RESID 39 (G): H 8.682 8.682 8.565 0.117 RESID 40 (C): N 114.602 114.602 119.056 -4.454 RESID 40 (C): HA 4.832 4.832 4.471 0.361 RESID 40 (C): CA 55.517 55.517 58.948 -3.431 RESID 40 (C): CB 30.872 30.872 31.448 -0.576 RESID 40 (C): H 7.784 7.784 7.913 -0.129 RESID 41 (D): N 121.388 121.388 123.286 -1.898 RESID 41 (D): HA 4.618 4.618 4.737 -0.119 RESID 41 (D): CA 54.808 54.808 54.469 0.339 RESID 41 (D): CB 41.299 41.299 40.992 0.307 RESID 41 (D): H 8.496 8.496 8.439 0.057 RESID 42 (Q): N 118.506 118.506 119.408 -0.902 RESID 42 (Q): HA 4.900 4.900 4.662 0.238 RESID 42 (Q): CA 52.529 52.529 53.115 -0.586 RESID 42 (Q): CB 30.580 30.580 28.684 1.896 RESID 42 (Q): H 7.592 7.592 7.814 -0.222 RESID 43 (P): HA 4.438 4.438 4.481 -0.043 RESID 43 (P): CA 63.283 63.283 62.777 0.506 RESID 43 (P): CB 32.178 32.178 32.352 -0.173 RESID 44 (G): N 109.062 109.062 110.110 -1.048 RESID 44 (G): CA 45.265 45.265 43.253 2.012 RESID 44 (G): H 8.249 8.249 7.844 0.405 RESID 45 (P): HA 4.535 4.535 4.367 0.168 RESID 45 (P): CA 63.511 63.511 63.500 0.011 RESID 45 (P): CB 33.193 33.193 31.977 1.216 RESID 46 (D): N 121.254 121.254 122.011 -0.757 RESID 46 (D): HA 4.784 4.784 4.388 0.396 RESID 46 (D): C 174.555 174.555 174.957 -0.402 RESID 46 (D): CA 55.268 55.268 55.566 -0.298 RESID 46 (D): CB 43.360 43.360 40.703 2.657 RESID 46 (D): H 8.533 8.533 8.437 0.096 RESID 47 (N): N 118.452 118.452 120.887 -2.435 RESID 47 (N): HA 4.912 4.912 4.892 0.020 RESID 47 (N): C 172.394 172.394 174.452 -2.058 RESID 47 (N): CA 52.877 52.877 51.941 0.936 RESID 47 (N): CB 42.185 42.185 40.188 1.996 RESID 47 (N): H 8.668 8.668 8.198 0.470 RESID 48 (I): N 126.910 126.910 125.192 1.718 RESID 48 (I): HA 5.269 5.269 3.983 1.286 RESID 48 (I): CA 57.457 57.457 61.112 -3.655 RESID 48 (I): CB 39.411 39.411 37.573 1.838 RESID 48 (I): H 8.377 8.377 8.291 0.086 RESID 49 (P): HA 4.571 4.571 4.476 0.095 RESID 49 (P): CA 62.019 62.019 62.549 -0.530 RESID 49 (P): CB 34.068 34.068 32.630 1.438 RESID 50 (D): N 117.512 117.512 115.709 1.803 RESID 50 (D): HA 4.847 4.847 4.567 0.280 RESID 50 (D): C 175.105 175.105 175.056 0.049 RESID 50 (D): CA 52.186 52.186 53.917 -1.731 RESID 50 (D): CB 40.206 40.206 41.360 -1.154 RESID 50 (D): H 7.928 7.928 8.709 -0.781 RESID 51 (C): N 117.841 117.841 118.863 -1.022 RESID 51 (C): HA 4.645 4.645 4.713 -0.068 RESID 51 (C): C 173.952 173.952 173.151 0.801 RESID 51 (C): CA 57.079 57.079 57.285 -0.206 RESID 51 (C): CB 31.834 31.834 28.762 3.071 RESID 51 (C): H 6.998 6.998 7.787 -0.789 RESID 52 (D): N 113.831 113.831 125.216 -11.385 RESID 52 (D): HA 4.790 4.790 4.619 0.171 RESID 52 (D): C 177.522 177.522 174.855 2.667 RESID 52 (D): CA 52.266 52.266 52.562 -0.296 RESID 52 (D): CB 41.108 41.108 40.203 0.906 RESID 52 (D): H 7.839 7.839 8.299 -0.460 RESID 53 (C): N 120.924 120.924 122.253 -1.329 RESID 53 (C): HA 4.176 4.176 4.511 -0.335 RESID 53 (C): C 177.320 177.320 175.904 1.416 RESID 53 (C): CA 62.456 62.456 58.155 4.301 RESID 53 (C): CB 31.077 31.077 27.980 3.097 RESID 53 (C): H 8.180 8.180 8.357 -0.177 RESID 54 (T): N 108.381 108.381 111.529 -3.148 RESID 54 (T): HA 4.168 4.168 4.348 -0.180 RESID 54 (T): C 172.044 172.044 175.069 -3.025 RESID 54 (T): CA 60.645 60.645 62.949 -2.304 RESID 54 (T): CB 69.425 69.425 69.587 -0.162 RESID 54 (T): H 8.728 8.728 8.212 0.516 RESID 55 (S): N 114.465 114.465 120.839 -6.374 RESID 55 (S): HA 4.906 4.906 4.751 0.155 RESID 55 (S): C 172.897 172.897 174.360 -1.463 RESID 55 (S): CA 56.279 56.279 58.084 -1.805 RESID 55 (S): CB 66.156 66.156 62.512 3.644 RESID 55 (S): H 7.433 7.433 8.152 -0.719 RESID 56 (G): N 106.492 106.492 112.530 -6.038 RESID 56 (G): C 172.400 172.400 172.398 0.002 RESID 56 (G): CA 46.778 46.778 44.123 2.655 RESID 56 (G): H 8.431 8.431 8.443 -0.012 RESID 57 (C): N 123.907 123.907 117.595 6.312 RESID 57 (C): HA 5.755 5.755 5.729 0.026 RESID 57 (C): C 171.012 171.012 173.220 -2.208 RESID 57 (C): CA 54.317 54.317 56.697 -2.380 RESID 57 (C): CB 32.040 32.040 30.508 1.532 RESID 57 (C): H 9.782 9.782 8.539 1.243 RESID 58 (Y): N 121.251 121.251 122.612 -1.361 RESID 58 (Y): HA 6.413 6.413 5.747 0.666 RESID 58 (Y): C 172.177 172.177 173.478 -1.301 RESID 58 (Y): CA 54.179 54.179 54.399 -0.220 RESID 58 (Y): CB 44.751 44.751 42.040 2.711 RESID 58 (Y): H 9.324 9.324 9.062 0.262 RESID 59 (Y): N 119.921 119.921 125.167 -5.246 RESID 59 (Y): HA 3.155 3.155 3.628 -0.473 RESID 59 (Y): C 173.490 173.490 174.108 -0.618 RESID 59 (Y): CA 56.439 56.439 57.177 -0.738 RESID 59 (Y): CB 38.280 38.280 37.287 0.993 RESID 59 (Y): H 7.851 7.851 7.687 0.164 RESID 60 (S): N 122.333 122.333 122.427 -0.094 RESID 60 (S): HA 4.286 4.286 4.082 0.204 RESID 60 (S): C 174.282 174.282 174.470 -0.188 RESID 60 (S): CA 54.201 54.201 56.865 -2.664 RESID 60 (S): CB 63.429 63.429 63.612 -0.183 RESID 60 (S): H 7.184 7.184 8.036 -0.852 RESID 61 (R): N 131.876 131.876 129.491 2.385 RESID 61 (R): HA 3.755 3.755 3.850 -0.095 RESID 61 (R): C 179.454 179.454 177.484 1.970 RESID 61 (R): CA 58.733 58.733 58.102 0.631 RESID 61 (R): CB 29.216 29.216 30.243 -1.027 RESID 61 (R): H 9.058 9.058 8.681 0.377 RESID 62 (S): N 115.806 115.806 114.025 1.781 RESID 62 (S): HA 4.021 4.021 4.243 -0.222 RESID 62 (S): C 177.405 177.405 174.755 2.650 RESID 62 (S): CA 60.787 60.787 61.059 -0.272 RESID 62 (S): CB 60.994 60.994 63.355 -2.361 RESID 62 (S): H 8.933 8.933 8.318 0.615 RESID 63 (L): N 120.142 120.142 120.081 0.061 RESID 63 (L): HA 4.315 4.315 4.517 -0.202 RESID 63 (L): C 175.462 175.462 176.427 -0.965 RESID 63 (L): CA 54.589 54.589 54.192 0.397 RESID 63 (L): CB 41.583 41.583 42.294 -0.711 RESID 63 (L): H 7.372 7.372 7.030 0.342 RESID 64 (D): N 124.723 124.723 119.622 5.101 RESID 64 (D): HA 4.308 4.308 4.216 0.092 RESID 64 (D): C 174.405 174.405 174.601 -0.196 RESID 64 (D): CA 54.269 54.269 55.187 -0.918 RESID 64 (D): CB 39.892 39.892 40.268 -0.376 RESID 64 (D): H 8.122 8.122 7.853 0.269 RESID 65 (R): N 111.932 111.932 113.682 -1.750 RESID 65 (R): HA 4.648 4.648 4.617 0.031 RESID 65 (R): C 172.842 172.842 174.251 -1.409 RESID 65 (R): CA 54.327 54.327 54.900 -0.573 RESID 65 (R): CB 33.013 33.013 31.571 1.442 RESID 65 (R): H 7.434 7.434 7.832 -0.398 RESID 66 (Y): N 121.286 121.286 122.433 -1.147 RESID 66 (Y): HA 4.821 4.821 4.788 0.033 RESID 66 (Y): C 176.123 176.123 176.424 -0.301 RESID 66 (Y): CA 56.752 56.752 59.447 -2.696 RESID 66 (Y): CB 41.877 41.877 39.169 2.708 RESID 66 (Y): H 8.068 8.068 8.693 -0.625 RESID 67 (I): N 119.080 119.080 120.188 -1.108 RESID 67 (I): HA 4.620 4.620 4.854 -0.234 RESID 67 (I): CA 57.840 57.840 57.233 0.607 RESID 67 (I): CB 41.191 41.191 41.424 -0.233 RESID 67 (I): H 8.640 8.640 8.706 -0.066 RESID 68 (P): HA 4.772 4.772 4.966 -0.194 RESID 68 (P): CA 62.709 62.709 62.739 -0.030 RESID 68 (P): CB 32.923 32.923 31.260 1.663 RESID 69 (V): N 120.668 120.668 116.737 3.931 RESID 69 (V): HA 4.764 4.764 4.590 0.174 RESID 69 (V): C 171.299 171.299 173.714 -2.415 RESID 69 (V): CA 60.758 60.758 59.334 1.424 RESID 69 (V): CB 36.158 36.158 35.897 0.261 RESID 69 (V): H 8.866 8.866 8.687 0.179 RESID 70 (E): N 127.352 127.352 121.258 6.094 RESID 70 (E): HA 4.694 4.694 4.803 -0.109 RESID 70 (E): C 176.084 176.084 175.128 0.956 RESID 70 (E): CA 55.438 55.438 54.998 0.440 RESID 70 (E): CB 31.941 31.941 31.834 0.107 RESID 70 (E): H 8.303 8.303 8.501 -0.198 RESID 71 (C): N 118.985 118.985 123.881 -4.896 RESID 71 (C): HA 5.283 5.283 4.984 0.299 RESID 71 (C): C 173.987 173.987 173.588 0.399 RESID 71 (C): CA 56.927 56.927 56.453 0.474 RESID 71 (C): CB 32.056 32.056 31.746 0.310 RESID 71 (C): H 8.044 8.044 8.328 -0.284 RESID 72 (E): N 119.188 119.188 120.074 -0.886 RESID 72 (E): HA 4.550 4.550 4.586 -0.036 RESID 72 (E): C 175.540 175.540 175.081 0.459 RESID 72 (E): CA 54.422 54.422 54.282 0.140 RESID 72 (E): CB 32.723 32.723 30.632 2.091 RESID 72 (E): H 8.651 8.651 8.943 -0.292 RESID 73 (A): N 128.127 128.127 128.044 0.083 RESID 73 (A): HA 4.894 4.894 4.575 0.319 RESID 73 (A): C 177.065 177.065 176.762 0.303 RESID 73 (A): CA 51.934 51.934 51.885 0.049 RESID 73 (A): CB 19.744 19.744 19.520 0.224 RESID 73 (A): H 8.825 8.825 8.469 0.356 RESID 74 (H): N 120.049 120.049 122.867 -2.818 RESID 74 (H): HA 4.730 4.730 4.738 -0.008 RESID 74 (H): C 173.973 173.973 175.465 -1.492 RESID 74 (H): CA 54.940 54.940 55.427 -0.487 RESID 74 (H): CB 32.641 32.641 33.176 -0.535 RESID 74 (H): H 8.813 8.813 8.799 0.014 RESID 75 (D): N 125.469 125.469 125.183 0.286 RESID 75 (D): HA 4.619 4.619 4.578 0.041 RESID 75 (D): CA 57.576 57.576 57.322 0.254 RESID 75 (D): CB 42.215 42.215 41.468 0.747 RESID 75 (D): H 8.951 8.951 8.976 -0.025 RESID 76 (W): N 113.768 113.768 115.173 -1.405 RESID 76 (W): HA 5.455 5.455 5.242 0.213 RESID 76 (W): CA 54.833 54.833 56.694 -1.861 RESID 76 (W): CB 31.701 31.701 30.751 0.950 RESID 76 (W): H 7.574 7.574 7.422 0.152 RESID 77 (Y): N 122.650 122.650 120.717 1.933 RESID 77 (Y): CA 57.248 57.248 55.815 1.433 RESID 77 (Y): CB 33.700 33.700 42.042 -8.342 RESID 77 (Y): H 8.981 8.981 8.176 0.805 RESID 78 (P): HA 4.493 4.493 4.799 -0.306 RESID 78 (P): CA 62.242 62.242 62.887 -0.645 RESID 78 (P): CB 31.237 31.237 32.032 -0.795 RESID 79 (V): N 123.871 123.871 125.896 -2.025 RESID 79 (V): HA 3.953 3.953 4.494 -0.541 RESID 79 (V): C 174.991 174.991 174.275 0.716 RESID 79 (V): CA 61.545 61.545 59.447 2.098 RESID 79 (V): CB 33.090 33.090 33.546 -0.456 RESID 79 (V): H 8.512 8.512 9.097 -0.585 RESID 80 (E): N 124.050 124.050 127.889 -3.839 RESID 80 (E): HA 4.072 4.072 4.111 -0.039 RESID 80 (E): C 175.607 175.607 175.275 0.332 RESID 80 (E): CA 56.291 56.291 56.282 0.009 RESID 80 (E): CB 30.272 30.272 29.832 0.440 RESID 80 (E): H 8.068 8.068 8.562 -0.494 RESID 81 (E): N 120.701 120.701 122.376 -1.675 RESID 81 (E): HA 4.194 4.194 4.188 0.006 RESID 81 (E): C 175.817 175.817 176.255 -0.438 RESID 81 (E): CA 57.390 57.390 57.045 0.344 RESID 81 (E): CB 30.713 30.713 30.004 0.709 RESID 81 (E): H 8.751 8.751 8.622 0.129 RESID 82 (T): N 115.162 115.162 115.784 -0.622 RESID 82 (T): HA 4.688 4.688 4.521 0.167 RESID 82 (T): CA 60.041 60.041 60.269 -0.228 RESID 82 (T): CB 73.866 73.866 69.501 4.365 RESID 82 (T): H 8.631 8.631 8.649 -0.018 RESID 83 (Q): N 116.650 116.650 120.274 -3.624 RESID 83 (Q): HA 4.629 4.629 3.778 0.851 RESID 83 (Q): CA 57.643 57.643 59.222 -1.579 RESID 83 (Q): CB 30.537 30.537 26.984 3.553 RESID 83 (Q): H 8.714 8.714 8.385 0.329 RESID 86 (P): HA 4.779 4.779 4.300 0.479 RESID 86 (P): CA 62.018 62.018 62.077 -0.059 RESID 86 (P): CB 32.818 32.818 33.146 -0.328 RESID 87 (K): N 123.136 123.136 121.111 2.025 RESID 87 (K): HA 4.545 4.545 4.477 0.068 RESID 87 (K): C 176.411 176.411 176.090 0.321 RESID 87 (K): CA 57.800 57.800 56.639 1.161 RESID 87 (K): CB 32.322 32.322 32.787 -0.465 RESID 87 (K): H 8.936 8.936 8.142 0.794 RESID 88 (H): N 119.788 119.788 122.599 -2.811 RESID 88 (H): HA 4.973 4.973 4.603 0.370 RESID 88 (H): C 171.431 171.431 173.152 -1.721 RESID 88 (H): CA 55.171 55.171 55.613 -0.442 RESID 88 (H): CB 29.695 29.695 33.619 -3.924 RESID 88 (H): H 8.490 8.490 8.438 0.052 RESID 89 (I): N 120.371 120.371 120.773 -0.402 RESID 89 (I): HA 4.453 4.453 4.723 -0.270 RESID 89 (I): C 176.167 176.167 174.690 1.477 RESID 89 (I): CA 60.066 60.066 59.149 0.917 RESID 89 (I): CB 38.855 38.855 37.955 0.900 RESID 89 (I): H 8.417 8.417 8.303 0.114 RESID 90 (Q): N 122.913 122.913 124.483 -1.570 RESID 90 (Q): HA 5.313 5.313 4.146 1.167 RESID 90 (Q): CA 54.194 54.194 54.348 -0.154 RESID 90 (Q): CB 32.780 32.780 32.481 0.299 RESID 90 (Q): H 8.286 8.286 8.356 -0.070 RESID 91 (Y): N 117.779 117.779 115.624 2.155 RESID 91 (Y): HA 5.394 5.394 5.266 0.128 RESID 91 (Y): C 175.762 175.762 175.536 0.226 RESID 91 (Y): CA 56.672 56.672 55.926 0.746 RESID 91 (Y): CB 41.701 41.701 41.814 -0.113 RESID 91 (Y): H 8.086 8.086 8.324 -0.238 RESID 92 (N): N 113.182 113.182 115.921 -2.739 RESID 92 (N): HA 4.558 4.558 4.464 0.094 RESID 92 (N): C 172.369 172.369 173.982 -1.613 RESID 92 (N): CA 55.522 55.522 54.304 1.218 RESID 92 (N): CB 37.732 37.732 36.526 1.206 RESID 92 (N): H 8.529 8.529 8.683 -0.154 RESID 93 (L): N 117.359 117.359 118.933 -1.574 RESID 93 (L): HA 5.455 5.455 5.508 -0.053 RESID 93 (L): C 177.709 177.709 175.582 2.127 RESID 93 (L): CA 54.341 54.341 53.622 0.719 RESID 93 (L): CB 47.006 47.006 46.519 0.487 RESID 93 (L): H 7.846 7.846 8.179 -0.333 RESID 94 (L): N 123.298 123.298 122.072 1.226 RESID 94 (L): HA 5.014 5.014 5.057 -0.043 RESID 94 (L): C 175.771 175.771 175.957 -0.186 RESID 94 (L): CA 53.889 53.889 54.247 -0.358 RESID 94 (L): CB 44.784 44.784 44.362 0.422 RESID 94 (L): H 9.155 9.155 8.625 0.530 RESID 95 (I): N 121.585 121.585 124.806 -3.221 RESID 95 (I): HA 5.166 5.166 4.762 0.404 RESID 95 (I): C 175.885 175.885 175.956 -0.071 RESID 95 (I): CA 59.795 59.795 59.484 0.311 RESID 95 (I): CB 39.820 39.820 38.239 1.581 RESID 95 (I): H 8.920 8.920 7.921 0.999 RESID 96 (G): N 115.891 115.891 115.497 0.394 RESID 96 (G): C 171.937 171.937 172.343 -0.406 RESID 96 (G): CA 44.865 44.865 44.283 0.582 RESID 96 (G): H 9.223 9.223 8.836 0.387 RESID 97 (E): N 119.340 119.340 122.497 -3.157 RESID 97 (E): HA 4.831 4.831 4.727 0.104 RESID 97 (E): C 175.567 175.567 175.508 0.059 RESID 97 (E): CA 55.736 55.736 54.577 1.159 RESID 97 (E): CB 31.009 31.009 30.818 0.191 RESID 97 (E): H 8.197 8.197 8.062 0.135 RESID 98 (G): N 113.912 113.912 112.110 1.802 RESID 98 (G): CA 45.089 45.089 43.810 1.278 RESID 98 (G): H 7.767 7.767 7.775 -0.008 RESID 99 (P): HA 4.347 4.347 4.512 -0.165 RESID 99 (P): CA 62.396 62.396 62.477 -0.081 RESID 99 (P): CB 32.558 32.558 33.189 -0.631 RESID 100 (C): N 122.972 122.972 122.342 0.630 RESID 100 (C): HA 4.567 4.567 4.838 -0.271 RESID 100 (C): C 172.077 172.077 172.779 -0.702 RESID 100 (C): CA 60.097 60.097 57.721 2.377 RESID 100 (C): CB 28.063 28.063 28.470 -0.407 RESID 100 (C): H 8.219 8.219 8.297 -0.078 RESID 101 (V): N 123.973 123.973 124.044 -0.071 RESID 101 (V): HA 4.888 4.888 4.528 0.360 RESID 101 (V): CA 58.947 58.947 58.499 0.448 RESID 101 (V): CB 32.322 32.322 33.381 -1.059 RESID 101 (V): H 8.662 8.662 8.101 0.561 RESID 103 (G): C 175.333 175.333 174.950 0.383 RESID 103 (G): CA 45.683 45.683 45.782 -0.099 RESID 104 (D): N 121.740 121.740 122.788 -1.048 RESID 104 (D): HA 4.836 4.836 4.436 0.400 RESID 104 (D): C 176.601 176.601 176.045 0.556 RESID 104 (D): CA 54.700 54.700 55.809 -1.109 RESID 104 (D): CB 41.322 41.322 41.205 0.117 RESID 104 (D): H 8.217 8.217 7.941 0.277 RESID 105 (A): N 121.750 121.750 120.162 1.588 RESID 105 (A): HA 3.707 3.707 3.893 -0.186 RESID 105 (A): C 175.218 175.218 177.576 -2.358 RESID 105 (A): CA 54.002 54.002 53.389 0.613 RESID 105 (A): CB 18.021 18.021 18.412 -0.391 RESID 105 (A): H 7.672 7.672 7.969 -0.297 RESID 106 (G): N 110.675 110.675 111.355 -0.680 RESID 106 (G): C 174.112 174.112 174.687 -0.575 RESID 106 (G): CA 45.354 45.354 44.711 0.643 RESID 106 (G): H 8.781 8.781 7.936 0.845 RESID 107 (G): N 104.052 104.052 109.954 -5.902 RESID 107 (G): C 173.970 173.970 174.342 -0.372 RESID 107 (G): CA 46.405 46.405 45.122 1.283 RESID 107 (G): H 7.727 7.727 7.709 0.018 RESID 108 (K): N 122.212 122.212 125.566 -3.354 RESID 108 (K): HA 4.442 4.442 4.300 0.142 RESID 108 (K): C 175.056 175.056 175.783 -0.727 RESID 108 (K): CA 58.497 58.497 56.903 1.594 RESID 108 (K): CB 36.053 36.053 33.550 2.503 RESID 108 (K): H 8.553 8.553 8.484 0.069 RESID 109 (L): N 119.300 119.300 127.801 -8.501 RESID 109 (L): HA 4.881 4.881 5.333 -0.452 RESID 109 (L): C 175.017 175.017 174.561 0.456 RESID 109 (L): CA 53.372 53.372 53.888 -0.515 RESID 109 (L): CB 43.275 43.275 43.951 -0.676 RESID 109 (L): H 8.065 8.065 9.111 -1.046 RESID 110 (L): N 126.757 126.757 127.735 -0.978 RESID 110 (L): HA 5.498 5.498 5.119 0.379 RESID 110 (L): C 176.125 176.125 176.301 -0.176 RESID 110 (L): CA 55.318 55.318 53.874 1.444 RESID 110 (L): CB 44.799 44.799 44.472 0.327 RESID 110 (L): H 9.450 9.450 9.140 0.310 RESID 111 (C): N 118.897 118.897 121.571 -2.674 RESID 111 (C): HA 5.254 5.254 4.916 0.338 RESID 111 (C): C 177.063 177.063 176.081 0.982 RESID 111 (C): CA 57.201 57.201 56.439 0.762 RESID 111 (C): CB 32.532 32.532 30.897 1.635 RESID 111 (C): H 8.575 8.575 8.766 -0.191 RESID 112 (R): N 116.382 116.382 119.971 -3.589 RESID 112 (R): HA 3.918 3.918 4.028 -0.110 RESID 112 (R): C 176.892 176.892 177.243 -0.351 RESID 112 (R): CA 59.714 59.714 58.493 1.221 RESID 112 (R): CB 29.874 29.874 29.508 0.366 RESID 112 (R): H 8.350 8.350 8.898 -0.548 RESID 113 (H): N 121.579 121.579 113.987 7.592 RESID 113 (H): HA 4.480 4.480 4.686 -0.206 RESID 113 (H): C 175.439 175.439 175.607 -0.168 RESID 113 (H): CA 58.739 58.739 55.907 2.832 RESID 113 (H): CB 31.050 31.050 31.783 -0.733 RESID 113 (H): H 10.445 10.445 7.881 2.564 RESID 114 (G): N 108.273 108.273 105.830 2.443 RESID 114 (G): C 169.307 169.307 172.838 -3.531 RESID 114 (G): CA 45.413 45.413 44.805 0.608 RESID 114 (G): H 7.689 7.689 7.542 0.147 RESID 115 (V): N 120.998 120.998 121.716 -0.718 RESID 115 (V): HA 4.476 4.476 4.096 0.380 RESID 115 (V): C 173.881 173.881 176.477 -2.596 RESID 115 (V): CA 62.513 62.513 64.808 -2.295 RESID 115 (V): CB 32.113 32.113 32.050 0.063 RESID 115 (V): H 8.455 8.455 8.442 0.013 RESID 116 (I): N 114.566 114.566 117.556 -2.990 RESID 116 (I): HA 4.603 4.603 4.624 -0.021 RESID 116 (I): C 175.445 175.445 174.888 0.557 RESID 116 (I): CA 61.470 61.470 60.058 1.412 RESID 116 (I): CB 40.782 40.782 39.277 1.505 RESID 116 (I): H 8.460 8.460 9.064 -0.604 RESID 117 (G): N 106.195 106.195 107.791 -1.596 RESID 117 (G): C 171.664 171.664 171.911 -0.247 RESID 117 (G): CA 46.303 46.303 45.597 0.706 RESID 117 (G): H 7.827 7.827 7.521 0.306 RESID 118 (I): N 109.501 109.501 114.874 -5.373 RESID 118 (I): HA 5.611 5.611 5.611 0.000 RESID 118 (I): C 176.642 176.642 175.315 1.327 RESID 118 (I): CA 58.787 58.787 57.870 0.916 RESID 118 (I): CB 43.351 43.351 42.031 1.320 RESID 118 (I): H 7.571 7.571 7.887 -0.316 RESID 119 (I): N 124.258 124.258 119.695 4.563 RESID 119 (I): HA 3.774 3.774 3.665 0.109 RESID 119 (I): C 177.447 177.447 176.352 1.095 RESID 119 (I): CA 64.399 64.399 61.601 2.798 RESID 119 (I): CB 39.393 39.393 36.450 2.943 RESID 119 (I): H 9.465 9.465 8.043 1.422 RESID 120 (T): N 122.153 122.153 122.804 -0.651 RESID 120 (T): HA 4.670 4.670 4.355 0.315 RESID 120 (T): C 171.416 171.416 173.780 -2.364 RESID 120 (T): CA 61.440 61.440 61.184 0.256 RESID 120 (T): CB 70.455 70.455 70.086 0.369 RESID 120 (T): H 9.400 9.400 7.979 1.421 RESID 121 (A): N 124.014 124.014 121.179 2.835 RESID 121 (A): HA 4.583 4.583 4.673 -0.090 RESID 121 (A): C 173.695 173.695 174.838 -1.143 RESID 121 (A): CA 51.833 51.833 50.884 0.949 RESID 121 (A): CB 22.523 22.523 21.040 1.483 RESID 121 (A): H 7.885 7.885 7.021 0.864 RESID 122 (G): N 103.252 103.252 106.420 -3.168 RESID 122 (G): C 172.124 172.124 173.382 -1.258 RESID 122 (G): CA 45.917 45.917 45.269 0.648 RESID 122 (G): H 7.828 7.828 8.218 -0.390 RESID 123 (G): N 107.688 107.688 107.709 -0.021 RESID 123 (G): C 174.470 174.470 172.784 1.686 RESID 123 (G): CA 45.051 45.051 45.070 -0.019 RESID 123 (G): H 8.285 8.285 8.766 -0.481 RESID 124 (D): N 120.288 120.288 122.185 -1.897 RESID 124 (D): HA 4.621 4.621 4.747 -0.126 RESID 124 (D): C 176.061 176.061 176.949 -0.888 RESID 124 (D): CA 55.465 55.465 54.403 1.062 RESID 124 (D): CB 40.111 40.111 40.276 -0.165 RESID 124 (D): H 9.054 9.054 8.436 0.618 RESID 125 (G): N 105.482 105.482 113.118 -7.636 RESID 125 (G): C 174.566 174.566 173.199 1.367 RESID 125 (G): CA 45.493 45.493 45.633 -0.140 RESID 125 (G): H 8.567 8.567 8.882 -0.315 RESID 126 (H): N 117.677 117.677 116.614 1.063 RESID 126 (H): HA 5.449 5.449 5.443 0.006 RESID 126 (H): C 172.058 172.058 173.261 -1.203 RESID 126 (H): CA 54.653 54.653 55.047 -0.394 RESID 126 (H): CB 31.709 31.709 34.106 -2.397 RESID 126 (H): H 7.852 7.852 7.244 0.608 RESID 127 (V): N 121.145 121.145 121.638 -0.493 RESID 127 (V): HA 4.230 4.230 4.339 -0.109 RESID 127 (V): C 170.317 170.317 173.391 -3.074 RESID 127 (V): CA 60.125 60.125 59.743 0.382 RESID 127 (V): CB 34.681 34.681 34.776 -0.095 RESID 127 (V): H 8.857 8.857 8.108 0.749 RESID 128 (A): N 127.867 127.867 131.644 -3.777 RESID 128 (A): HA 5.222 5.222 4.853 0.369 RESID 128 (A): C 175.506 175.506 175.636 -0.130 RESID 128 (A): CA 49.199 49.199 50.882 -1.683 RESID 128 (A): CB 21.731 21.731 20.774 0.957 RESID 128 (A): H 8.400 8.400 8.173 0.227 RESID 129 (F): N 121.202 121.202 118.623 2.579 RESID 129 (F): HA 5.301 5.301 5.103 0.198 RESID 129 (F): C 176.082 176.082 175.576 0.506 RESID 129 (F): CA 54.759 54.759 56.823 -2.064 RESID 129 (F): CB 41.372 41.372 43.729 -2.357 RESID 129 (F): H 9.689 9.689 8.303 1.386 RESID 130 (T): N 121.809 121.809 120.260 1.549 RESID 130 (T): HA 4.573 4.573 4.623 -0.050 RESID 130 (T): C 173.050 173.050 174.216 -1.166 RESID 130 (T): CA 63.487 63.487 61.846 1.641 RESID 130 (T): CB 70.852 70.852 69.239 1.613 RESID 130 (T): H 8.848 8.848 8.934 -0.086 RESID 131 (D): N 128.382 128.382 130.133 -1.751 RESID 131 (D): HA 4.915 4.915 4.711 0.204 RESID 131 (D): C 175.616 175.616 176.666 -1.050 RESID 131 (D): CA 52.924 52.924 55.540 -2.616 RESID 131 (D): CB 41.513 41.513 40.817 0.696 RESID 131 (D): H 8.722 8.722 8.465 0.257 RESID 132 (L): N 123.250 123.250 126.201 -2.951 RESID 132 (L): HA 4.325 4.325 4.309 0.016 RESID 132 (L): C 179.704 179.704 178.766 0.938 RESID 132 (L): CA 55.286 55.286 55.336 -0.050 RESID 132 (L): CB 42.640 42.640 42.145 0.495 RESID 132 (L): H 8.788 8.788 8.247 0.541 RESID 133 (R): N 119.561 119.561 120.993 -1.432 RESID 133 (R): HA 3.977 3.977 4.117 -0.140 RESID 133 (R): C 177.476 177.476 175.752 1.724 RESID 133 (R): CA 61.799 61.799 61.394 0.405 RESID 133 (R): CB 27.601 27.601 28.282 -0.681 RESID 133 (R): H 8.961 8.961 7.615 1.346 RESID 134 (P): HA 4.284 4.284 4.297 -0.013 RESID 134 (P): C 175.695 175.695 176.519 -0.824 RESID 134 (P): CA 64.508 64.508 63.880 0.628 RESID 134 (P): CB 31.008 31.008 31.670 -0.662 RESID 135 (Y): N 114.745 114.745 118.096 -3.351 RESID 135 (Y): HA 4.420 4.420 4.456 -0.036 RESID 135 (Y): C 175.146 175.146 174.301 0.845 RESID 135 (Y): CA 57.322 57.322 58.545 -1.223 RESID 135 (Y): CB 39.549 39.549 37.672 1.877 RESID 135 (Y): H 7.419 7.419 7.823 -0.404 RESID 136 (N): N 119.088 119.088 115.209 3.879 RESID 136 (N): HA 4.622 4.622 4.808 -0.186 RESID 136 (N): C 175.650 175.650 174.386 1.264 RESID 136 (N): CA 53.601 53.601 51.725 1.876 RESID 136 (N): CB 38.741 38.741 40.828 -2.087 RESID 136 (N): H 7.245 7.245 7.461 -0.216 RESID 137 (I): N 126.031 126.031 122.314 3.717 RESID 137 (I): HA 4.135 4.135 4.314 -0.179 RESID 137 (I): C 175.636 175.636 175.678 -0.042 RESID 137 (I): CA 61.215 61.215 60.073 1.142 RESID 137 (I): CB 38.380 38.380 34.667 3.713 RESID 137 (I): H 7.849 7.849 8.585 -0.736 RESID 138 (K): N 125.271 125.271 125.415 -0.144 RESID 138 (K): HA 4.368 4.368 4.224 0.144 RESID 138 (K): C 176.110 176.110 176.465 -0.355 RESID 138 (K): CA 55.906 55.906 55.962 -0.056 RESID 138 (K): CB 33.564 33.564 32.625 0.939 RESID 138 (K): H 8.171 8.171 7.641 0.530 RESID 139 (A): N 124.226 124.226 121.039 3.187 RESID 139 (A): HA 4.384 4.384 4.271 0.113 RESID 139 (A): C 177.788 177.788 177.464 0.324 RESID 139 (A): CA 52.522 52.522 52.257 0.265 RESID 139 (A): CB 19.531 19.531 19.092 0.439 RESID 139 (A): H 8.207 8.207 8.216 -0.009 RESID 140 (T): N 112.869 112.869 115.745 -2.876 RESID 140 (T): HA 4.390 4.390 4.467 -0.077 RESID 140 (T): C 174.522 174.522 173.765 0.757 RESID 140 (T): CA 61.685 61.685 62.411 -0.726 RESID 140 (T): CB 69.961 69.961 68.404 1.557 RESID 140 (T): H 8.094 8.094 8.260 -0.166 RESID 141 (S): N 118.138 118.138 121.060 -2.922 RESID 141 (S): HA 4.500 4.500 4.499 0.001 RESID 141 (S): C 173.503 173.503 174.377 -0.874 RESID 141 (S): CA 58.315 58.315 57.551 0.764 RESID 141 (S): CB 64.039 64.039 63.624 0.415 RESID 141 (S): H 8.209 8.209 8.623 -0.414 N HA C CA CB H RESID 3 (S): -9.048 -1.429 -1.373 -0.244 -1.897 0.052 RESID 4 (D): -5.019 -0.236 2.840 1.046 -0.489 -1.477 RESID 5 (L): 6.661 0.232 -0.331 -0.497 -1.971 0.625 RESID 6 (F): ----- 0.574 0.033 -1.332 1.034 ----- RESID 7 (V): -1.065 0.134 -0.212 1.163 -0.071 0.214 RESID 8 (H): 5.939 1.034 -0.189 -1.022 2.180 2.393 RESID 9 (T): 0.563 0.436 0.892 -0.399 0.830 1.090 RESID 10 (E): -9.389 0.257 0.383 0.596 1.640 -0.447 RESID 11 (Q): -8.890 -0.110 1.534 0.852 1.265 -0.321 RESID 12 (A): -0.721 -0.334 -1.133 1.790 1.439 -0.663 RESID 13 (I): -6.214 0.530 -0.575 0.178 2.474 0.943 RESID 14 (Y): -2.002 -0.420 -2.656 -0.215 0.312 1.423 RESID 15 (K): ----- -0.348 ----- 1.057 -1.451 -0.897 RESID 16 (N): -9.892 0.394 -0.401 0.299 -0.007 -0.614 RESID 17 (A): -0.941 -0.745 1.675 -0.389 -1.465 -1.355 RESID 18 (H): -8.855 0.176 -1.783 -0.667 -2.721 0.048 RESID 19 (L): 0.138 0.334 -1.148 -3.381 -0.269 -1.349 RESID 20 (T): 9.270 0.537 -3.872 -2.871 -0.257 0.124 RESID 21 (T): -5.835 1.046 ----- -2.546 2.806 0.441 RESID 22 (P): ----- -0.101 -0.918 0.660 -0.006 ----- RESID 23 (N): 2.031 0.570 0.367 -2.735 3.083 0.811 RESID 24 (D): 3.148 -0.267 1.970 2.562 -0.209 0.439 RESID 25 (Q): -1.511 -0.019 1.012 -0.582 -1.067 0.587 RESID 26 (T): 7.709 0.426 -0.185 2.706 0.289 -0.344 RESID 27 (I): 4.232 0.407 -0.598 -1.697 2.037 1.662 RESID 28 (L): 3.804 -0.144 -1.352 1.342 0.181 0.317 RESID 29 (L): 8.454 -0.112 -0.407 -0.244 -2.182 0.572 RESID 30 (A): 7.925 0.071 0.915 -1.068 -1.497 0.326 RESID 31 (L): 0.951 0.551 ----- 0.803 -0.180 -0.194 RESID 32 (T): ----- 0.213 -1.340 -1.712 -0.136 -0.071 RESID 33 (A): 4.226 0.782 -0.199 0.547 0.655 -0.191 RESID 34 (D): -2.373 -0.156 0.983 -0.127 0.343 0.157 RESID 35 (L): 0.298 0.277 -2.075 0.044 2.914 0.106 RESID 36 (Q): 4.397 0.002 -0.930 0.662 -1.267 0.585 RESID 37 (I): 4.676 -0.181 0.677 0.307 -2.047 0.551 RESID 38 (D): 5.452 0.352 1.267 0.567 -1.996 1.192 RESID 39 (G): 0.131 ----- -1.588 0.858 ----- 0.117 RESID 40 (C): -4.454 0.361 ----- -3.431 -0.576 -0.129 RESID 41 (D): -1.898 -0.119 ----- 0.339 0.307 0.057 RESID 42 (Q): -0.902 0.238 ----- -0.586 1.896 -0.222 RESID 43 (P): ----- -0.043 ----- 0.506 -0.173 ----- RESID 44 (G): -1.048 ----- ----- 2.012 ----- 0.405 RESID 45 (P): ----- 0.168 ----- 0.011 1.216 ----- RESID 46 (D): -0.757 0.396 -0.402 -0.298 2.657 0.096 RESID 47 (N): -2.435 0.020 -2.058 0.936 1.996 0.470 RESID 48 (I): 1.718 1.286 ----- -3.655 1.838 0.086 RESID 49 (P): ----- 0.095 ----- -0.530 1.438 ----- RESID 50 (D): 1.803 0.280 0.049 -1.731 -1.154 -0.781 RESID 51 (C): -1.022 -0.068 0.801 -0.206 3.071 -0.789 RESID 52 (D): -11.385 0.171 2.667 -0.296 0.906 -0.460 RESID 53 (C): -1.329 -0.335 1.416 4.301 3.097 -0.177 RESID 54 (T): -3.148 -0.180 -3.025 -2.304 -0.162 0.516 RESID 55 (S): -6.374 0.155 -1.463 -1.805 3.644 -0.719 RESID 56 (G): -6.038 ----- 0.002 2.655 ----- -0.012 RESID 57 (C): 6.312 0.026 -2.208 -2.380 1.532 1.243 RESID 58 (Y): -1.361 0.666 -1.301 -0.220 2.711 0.262 RESID 59 (Y): -5.246 -0.473 -0.618 -0.738 0.993 0.164 RESID 60 (S): -0.094 0.204 -0.188 -2.664 -0.183 -0.852 RESID 61 (R): 2.385 -0.095 1.970 0.631 -1.027 0.377 RESID 62 (S): 1.781 -0.222 2.650 -0.272 -2.361 0.615 RESID 63 (L): 0.061 -0.202 -0.965 0.397 -0.711 0.342 RESID 64 (D): 5.101 0.092 -0.196 -0.918 -0.376 0.269 RESID 65 (R): -1.750 0.031 -1.409 -0.573 1.442 -0.398 RESID 66 (Y): -1.147 0.033 -0.301 -2.696 2.708 -0.625 RESID 67 (I): -1.108 -0.234 ----- 0.607 -0.233 -0.066 RESID 68 (P): ----- -0.194 ----- -0.030 1.663 ----- RESID 69 (V): 3.931 0.174 -2.415 1.424 0.261 0.179 RESID 70 (E): 6.094 -0.109 0.956 0.440 0.107 -0.198 RESID 71 (C): -4.896 0.299 0.399 0.474 0.310 -0.284 RESID 72 (E): -0.886 -0.036 0.459 0.140 2.091 -0.292 RESID 73 (A): 0.083 0.319 0.303 0.049 0.224 0.356 RESID 74 (H): -2.818 -0.008 -1.492 -0.487 -0.535 0.014 RESID 75 (D): 0.286 0.041 ----- 0.254 0.747 -0.025 RESID 76 (W): -1.405 0.213 ----- -1.861 0.950 0.152 RESID 77 (Y): 1.933 ----- ----- 1.433 -8.342 0.805 RESID 78 (P): ----- -0.306 ----- -0.645 -0.795 ----- RESID 79 (V): -2.025 -0.541 0.716 2.098 -0.456 -0.585 RESID 80 (E): -3.839 -0.039 0.332 0.009 0.440 -0.494 RESID 81 (E): -1.675 0.006 -0.438 0.344 0.709 0.129 RESID 82 (T): -0.622 0.167 ----- -0.228 4.365 -0.018 RESID 83 (Q): -3.624 0.851 ----- -1.579 3.553 0.329 RESID 86 (P): ----- 0.479 ----- -0.059 -0.328 ----- RESID 87 (K): 2.025 0.068 0.321 1.161 -0.465 0.794 RESID 88 (H): -2.811 0.370 -1.721 -0.442 -3.924 0.052 RESID 89 (I): -0.402 -0.270 1.477 0.917 0.900 0.114 RESID 90 (Q): -1.570 1.167 ----- -0.154 0.299 -0.070 RESID 91 (Y): 2.155 0.128 0.226 0.746 -0.113 -0.238 RESID 92 (N): -2.739 0.094 -1.613 1.218 1.206 -0.154 RESID 93 (L): -1.574 -0.053 2.127 0.719 0.487 -0.333 RESID 94 (L): 1.226 -0.043 -0.186 -0.358 0.422 0.530 RESID 95 (I): -3.221 0.404 -0.071 0.311 1.581 0.999 RESID 96 (G): 0.394 ----- -0.406 0.582 ----- 0.387 RESID 97 (E): -3.157 0.104 0.059 1.159 0.191 0.135 RESID 98 (G): 1.802 ----- ----- 1.278 ----- -0.008 RESID 99 (P): ----- -0.165 ----- -0.081 -0.631 ----- RESID 100 (C): 0.630 -0.271 -0.702 2.377 -0.407 -0.078 RESID 101 (V): -0.071 0.360 ----- 0.448 -1.059 0.561 RESID 103 (G): ----- ----- 0.383 -0.099 ----- ----- RESID 104 (D): -1.048 0.400 0.556 -1.109 0.117 0.277 RESID 105 (A): 1.588 -0.186 -2.358 0.613 -0.391 -0.297 RESID 106 (G): -0.680 ----- -0.575 0.643 ----- 0.845 RESID 107 (G): -5.902 ----- -0.372 1.283 ----- 0.018 RESID 108 (K): -3.354 0.142 -0.727 1.594 2.503 0.069 RESID 109 (L): -8.501 -0.452 0.456 -0.515 -0.676 -1.046 RESID 110 (L): -0.978 0.379 -0.176 1.444 0.327 0.310 RESID 111 (C): -2.674 0.338 0.982 0.762 1.635 -0.191 RESID 112 (R): -3.589 -0.110 -0.351 1.221 0.366 -0.548 RESID 113 (H): 7.592 -0.206 -0.168 2.832 -0.733 2.564 RESID 114 (G): 2.443 ----- -3.531 0.608 ----- 0.147 RESID 115 (V): -0.718 0.380 -2.596 -2.295 0.063 0.013 RESID 116 (I): -2.990 -0.021 0.557 1.412 1.505 -0.604 RESID 117 (G): -1.596 ----- -0.247 0.706 ----- 0.306 RESID 118 (I): -5.373 0.000 1.327 0.916 1.320 -0.316 RESID 119 (I): 4.563 0.109 1.095 2.798 2.943 1.422 RESID 120 (T): -0.651 0.315 -2.364 0.256 0.369 1.421 RESID 121 (A): 2.835 -0.090 -1.143 0.949 1.483 0.864 RESID 122 (G): -3.168 ----- -1.258 0.648 ----- -0.390 RESID 123 (G): -0.021 ----- 1.686 -0.019 ----- -0.481 RESID 124 (D): -1.897 -0.126 -0.888 1.062 -0.165 0.618 RESID 125 (G): -7.636 ----- 1.367 -0.140 ----- -0.315 RESID 126 (H): 1.063 0.006 -1.203 -0.394 -2.397 0.608 RESID 127 (V): -0.493 -0.109 -3.074 0.382 -0.095 0.749 RESID 128 (A): -3.777 0.369 -0.130 -1.683 0.957 0.227 RESID 129 (F): 2.579 0.198 0.506 -2.064 -2.357 1.386 RESID 130 (T): 1.549 -0.050 -1.166 1.641 1.613 -0.086 RESID 131 (D): -1.751 0.204 -1.050 -2.616 0.696 0.257 RESID 132 (L): -2.951 0.016 0.938 -0.050 0.495 0.541 RESID 133 (R): -1.432 -0.140 1.724 0.405 -0.681 1.346 RESID 134 (P): ----- -0.013 -0.824 0.628 -0.662 ----- RESID 135 (Y): -3.351 -0.036 0.845 -1.223 1.877 -0.404 RESID 136 (N): 3.879 -0.186 1.264 1.876 -2.087 -0.216 RESID 137 (I): 3.717 -0.179 -0.042 1.142 3.713 -0.736 RESID 138 (K): -0.144 0.144 -0.355 -0.056 0.939 0.530 RESID 139 (A): 3.187 0.113 0.324 0.265 0.439 -0.009 RESID 140 (T): -2.876 -0.077 0.757 -0.726 1.557 -0.166 RESID 141 (S): -2.922 0.001 -0.874 0.764 0.415 -0.414 DATA CS_STAT_INFO N RMS: 4.069 ppm Count: 123 Average Difference: 0.621 +/- 4.038 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 149 Average Difference: -0.066 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 113 Average Difference: 0.207 +/- 1.347 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 137 Average Difference: -0.085 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 1.739 ppm Count: 124 Average Difference: -0.376 +/- 1.704 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 125 Average Difference: -0.141 +/- 0.665 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.637 -0.277 RESID 2 (P): C 178.185 178.185 175.899 2.286 RESID 2 (P): CA 65.722 65.722 62.491 3.231 RESID 2 (P): CB 33.078 33.078 33.049 0.029 RESID 3 (S): N 112.403 112.403 115.321 -2.918 RESID 3 (S): HA 3.136 3.136 4.321 -1.185 RESID 3 (S): C 172.101 172.101 172.734 -0.633 RESID 3 (S): CA 57.421 57.421 57.876 -0.455 RESID 3 (S): CB 62.812 62.812 65.261 -2.449 RESID 3 (S): H 8.494 8.494 8.168 0.326 RESID 4 (D): N 119.024 119.024 124.498 -5.474 RESID 4 (D): HA 4.438 4.438 4.471 -0.033 RESID 4 (D): C 177.371 177.371 174.073 3.298 RESID 4 (D): CA 54.800 54.800 53.818 0.982 RESID 4 (D): CB 41.495 41.495 43.093 -1.598 RESID 4 (D): H 6.841 6.841 8.033 -1.192 RESID 5 (L): N 129.426 129.426 124.256 5.170 RESID 5 (L): HA 4.526 4.526 4.396 0.130 RESID 5 (L): C 176.246 176.246 174.648 1.598 RESID 5 (L): CA 54.010 54.010 55.056 -1.046 RESID 5 (L): CB 40.690 40.690 42.643 -1.953 RESID 5 (L): H 8.781 8.781 7.739 1.042 RESID 6 (F): HA 4.842 4.842 4.825 0.017 RESID 6 (F): C 174.584 174.584 173.122 1.462 RESID 6 (F): CA 56.782 56.782 56.861 -0.079 RESID 6 (F): CB 39.576 39.576 40.047 -0.471 RESID 7 (V): N 118.923 118.923 119.478 -0.555 RESID 7 (V): HA 4.528 4.528 4.443 0.085 RESID 7 (V): C 173.989 173.989 174.387 -0.398 RESID 7 (V): CA 61.571 61.571 61.657 -0.086 RESID 7 (V): CB 34.826 34.826 35.297 -0.471 RESID 7 (V): H 8.586 8.586 8.762 -0.176 RESID 8 (H): N 132.990 132.990 126.418 6.572 RESID 8 (H): HA 5.997 5.997 4.941 1.056 RESID 8 (H): C 174.184 174.184 174.281 -0.097 RESID 8 (H): CA 53.113 53.113 54.271 -1.158 RESID 8 (H): CB 33.889 33.889 30.665 3.224 RESID 8 (H): H 10.809 10.809 8.630 2.179 RESID 9 (T): N 118.112 118.112 117.254 0.858 RESID 9 (T): HA 5.343 5.343 5.005 0.338 RESID 9 (T): C 175.788 175.788 174.637 1.151 RESID 9 (T): CA 59.768 59.768 61.141 -1.373 RESID 9 (T): CB 70.673 70.673 69.624 1.049 RESID 9 (T): H 9.512 9.512 8.083 1.429 RESID 10 (E): N 117.927 117.927 124.412 -6.485 RESID 10 (E): HA 4.096 4.096 3.937 0.159 RESID 10 (E): C 176.321 176.321 177.475 -1.154 RESID 10 (E): CA 59.900 59.900 57.655 2.245 RESID 10 (E): CB 29.983 29.983 27.791 2.192 RESID 10 (E): H 8.812 8.812 9.004 -0.192 RESID 11 (Q): N 110.877 110.877 120.591 -9.714 RESID 11 (Q): HA 4.621 4.621 4.093 0.528 RESID 11 (Q): C 175.391 175.391 175.238 0.153 RESID 11 (Q): CA 56.071 56.071 57.294 -1.224 RESID 11 (Q): CB 31.963 31.963 29.176 2.787 RESID 11 (Q): H 7.797 7.797 8.520 -0.723 RESID 12 (A): N 122.143 122.143 121.096 1.047 RESID 12 (A): HA 5.049 5.049 5.230 -0.181 RESID 12 (A): C 174.293 174.293 175.720 -1.427 RESID 12 (A): CA 51.943 51.943 49.775 2.168 RESID 12 (A): CB 23.177 23.177 20.738 2.439 RESID 12 (A): H 7.814 7.814 7.296 0.518 RESID 13 (I): N 119.589 119.589 125.230 -5.641 RESID 13 (I): HA 5.399 5.399 4.405 0.994 RESID 13 (I): C 174.295 174.295 174.897 -0.602 RESID 13 (I): CA 60.102 60.102 59.957 0.145 RESID 13 (I): CB 41.080 41.080 38.810 2.270 RESID 13 (I): H 9.206 9.206 7.968 1.238 RESID 14 (Y): N 127.337 127.337 129.175 -1.838 RESID 14 (Y): HA 4.853 4.853 4.929 -0.076 RESID 14 (Y): C 172.793 172.793 175.244 -2.451 RESID 14 (Y): CA 56.784 56.784 57.768 -0.984 RESID 14 (Y): CB 39.797 39.797 38.405 1.392 RESID 14 (Y): H 9.794 9.794 8.867 0.927 RESID 15 (K): HA 4.372 4.372 4.817 -0.445 RESID 15 (K): CA 55.924 55.924 54.648 1.276 RESID 15 (K): CB 33.563 33.563 37.654 -4.091 RESID 15 (K): H 7.550 7.550 8.658 -1.108 RESID 16 (N): N 107.943 107.943 121.102 -13.159 RESID 16 (N): HA 5.098 5.098 4.857 0.241 RESID 16 (N): C 176.475 176.475 176.707 -0.232 RESID 16 (N): CA 54.072 54.072 54.602 -0.530 RESID 16 (N): CB 38.619 38.619 38.150 0.469 RESID 16 (N): H 8.156 8.156 9.029 -0.873 RESID 17 (A): N 127.319 127.319 128.258 -0.939 RESID 17 (A): HA 3.608 3.608 4.178 -0.570 RESID 17 (A): C 180.081 180.081 178.896 1.185 RESID 17 (A): CA 54.282 54.282 54.789 -0.507 RESID 17 (A): CB 17.646 17.646 18.941 -1.295 RESID 17 (A): H 7.573 7.573 8.083 -0.510 RESID 18 (H): N 108.625 108.625 116.433 -7.808 RESID 18 (H): HA 4.504 4.504 4.375 0.129 RESID 18 (H): C 174.182 174.182 176.804 -2.622 RESID 18 (H): CA 57.782 57.782 58.515 -0.733 RESID 18 (H): CB 26.798 26.798 29.839 -3.041 RESID 18 (H): H 8.118 8.118 8.009 0.109 RESID 19 (L): N 117.682 117.682 116.741 0.941 RESID 19 (L): HA 4.444 4.444 4.250 0.194 RESID 19 (L): C 175.795 175.795 177.125 -1.330 RESID 19 (L): CA 53.309 53.309 55.516 -2.207 RESID 19 (L): CB 42.366 42.366 43.078 -0.712 RESID 19 (L): H 6.677 6.677 7.459 -0.782 RESID 20 (T): N 116.187 116.187 108.780 7.407 RESID 20 (T): HA 4.700 4.700 4.409 0.291 RESID 20 (T): C 171.105 171.105 174.896 -3.791 RESID 20 (T): CA 58.570 58.570 61.925 -3.355 RESID 20 (T): CB 69.724 69.724 70.404 -0.681 RESID 20 (T): H 7.399 7.399 7.501 -0.102 RESID 21 (T): N 114.194 114.194 119.887 -5.693 RESID 21 (T): HA 5.124 5.124 3.985 1.139 RESID 21 (T): CA 58.991 58.991 61.567 -2.576 RESID 21 (T): CB 71.564 71.564 68.739 2.825 RESID 21 (T): H 8.410 8.410 7.888 0.522 RESID 22 (P): HA 4.432 4.432 4.548 -0.116 RESID 22 (P): C 175.895 175.895 177.017 -1.122 RESID 22 (P): CA 63.390 63.390 62.677 0.713 RESID 22 (P): CB 32.203 32.203 32.167 0.035 RESID 23 (N): N 119.233 119.233 117.658 1.575 RESID 23 (N): HA 5.032 5.032 4.488 0.544 RESID 23 (N): C 175.963 175.963 175.644 0.319 RESID 23 (N): CA 52.452 52.452 54.971 -2.519 RESID 23 (N): CB 41.420 41.420 38.453 2.967 RESID 23 (N): H 9.227 9.227 8.519 0.708 RESID 24 (D): N 119.074 119.074 117.570 1.504 RESID 24 (D): HA 4.417 4.417 4.742 -0.325 RESID 24 (D): C 176.983 176.983 175.213 1.770 RESID 24 (D): CA 56.942 56.942 54.018 2.924 RESID 24 (D): CB 40.266 40.266 40.653 -0.387 RESID 24 (D): H 8.649 8.649 8.252 0.397 RESID 25 (Q): N 116.580 116.580 118.765 -2.185 RESID 25 (Q): HA 4.425 4.425 4.603 -0.178 RESID 25 (Q): C 177.373 177.373 175.421 1.952 RESID 25 (Q): CA 55.419 55.419 55.489 -0.070 RESID 25 (Q): CB 28.933 28.933 29.185 -0.252 RESID 25 (Q): H 9.028 9.028 8.393 0.635 RESID 26 (T): N 122.196 122.196 111.388 10.808 RESID 26 (T): HA 4.779 4.779 4.655 0.124 RESID 26 (T): C 174.583 174.583 174.418 0.165 RESID 26 (T): CA 65.218 65.218 61.205 4.013 RESID 26 (T): CB 68.963 68.963 70.308 -1.345 RESID 26 (T): H 7.692 7.692 7.644 0.048 RESID 27 (I): N 129.367 129.367 119.221 10.146 RESID 27 (I): HA 4.112 4.112 4.261 -0.149 RESID 27 (I): C 175.734 175.734 174.950 0.784 RESID 27 (I): CA 62.558 62.558 61.594 0.964 RESID 27 (I): CB 40.357 40.357 40.020 0.337 RESID 27 (I): H 9.785 9.785 8.017 1.768 RESID 28 (L): N 120.773 120.773 121.389 -0.616 RESID 28 (L): HA 4.506 4.506 4.781 -0.275 RESID 28 (L): C 173.083 173.083 174.092 -1.009 RESID 28 (L): CA 55.337 55.337 54.728 0.609 RESID 28 (L): CB 45.942 45.942 45.407 0.535 RESID 28 (L): H 7.814 7.814 7.597 0.217 RESID 29 (L): N 128.285 128.285 121.113 7.172 RESID 29 (L): HA 4.798 4.798 5.326 -0.528 RESID 29 (L): C 174.589 174.589 174.935 -0.346 RESID 29 (L): CA 54.133 54.133 53.622 0.511 RESID 29 (L): CB 43.909 43.909 46.042 -2.133 RESID 29 (L): H 8.653 8.653 8.172 0.481 RESID 30 (A): N 132.532 132.532 123.724 8.808 RESID 30 (A): HA 4.995 4.995 4.958 0.037 RESID 30 (A): C 177.994 177.994 177.758 0.236 RESID 30 (A): CA 49.621 49.621 50.670 -1.049 RESID 30 (A): CB 18.022 18.022 20.077 -2.055 RESID 30 (A): H 9.179 9.179 8.552 0.627 RESID 31 (L): N 126.651 126.651 124.249 2.402 RESID 31 (L): HA 4.619 4.619 3.894 0.725 RESID 31 (L): CA 59.032 59.032 57.283 1.749 RESID 31 (L): CB 41.356 41.356 41.016 0.340 RESID 31 (L): H 8.828 8.828 9.031 -0.203 RESID 32 (T): HA 4.283 4.283 4.081 0.202 RESID 32 (T): C 173.341 173.341 175.036 -1.695 RESID 32 (T): CA 63.443 63.443 64.478 -1.035 RESID 32 (T): CB 68.639 68.639 68.932 -0.293 RESID 32 (T): H 8.105 8.105 7.953 0.152 RESID 33 (A): N 122.960 122.960 121.733 1.227 RESID 33 (A): HA 5.301 5.301 4.783 0.518 RESID 33 (A): C 175.467 175.467 176.276 -0.809 RESID 33 (A): CA 50.782 50.782 51.082 -0.300 RESID 33 (A): CB 20.256 20.256 21.137 -0.881 RESID 33 (A): H 7.328 7.328 7.957 -0.629 RESID 34 (D): N 115.713 115.713 116.490 -0.777 RESID 34 (D): HA 4.194 4.194 4.219 -0.025 RESID 34 (D): C 175.750 175.750 174.751 0.999 RESID 34 (D): CA 55.269 55.269 55.653 -0.384 RESID 34 (D): CB 40.525 40.525 39.687 0.838 RESID 34 (D): H 7.927 7.927 8.128 -0.201 RESID 35 (L): N 119.485 119.485 119.340 0.145 RESID 35 (L): HA 5.102 5.102 4.958 0.144 RESID 35 (L): C 173.060 173.060 174.120 -1.060 RESID 35 (L): CA 54.268 54.268 53.458 0.810 RESID 35 (L): CB 47.326 47.326 45.606 1.720 RESID 35 (L): H 7.820 7.820 7.258 0.562 RESID 36 (Q): N 127.748 127.748 123.365 4.383 RESID 36 (Q): HA 4.790 4.790 5.234 -0.444 RESID 36 (Q): C 173.161 173.161 174.196 -1.035 RESID 36 (Q): CA 55.286 55.286 53.005 2.281 RESID 36 (Q): CB 32.594 32.594 32.897 -0.302 RESID 36 (Q): H 9.050 9.050 9.262 -0.212 RESID 37 (I): N 125.606 125.606 121.766 3.840 RESID 37 (I): HA 4.807 4.807 4.848 -0.041 RESID 37 (I): C 174.921 174.921 174.691 0.230 RESID 37 (I): CA 59.869 59.869 59.685 0.184 RESID 37 (I): CB 39.750 39.750 40.179 -0.429 RESID 37 (I): H 8.828 8.828 8.556 0.272 RESID 38 (D): N 128.163 128.163 124.580 3.583 RESID 38 (D): HA 5.259 5.259 4.973 0.286 RESID 38 (D): C 176.122 176.122 175.489 0.633 RESID 38 (D): CA 52.316 52.316 52.823 -0.507 RESID 38 (D): CB 43.251 43.251 44.194 -0.943 RESID 38 (D): H 9.226 9.226 8.099 1.127 RESID 39 (G): N 107.273 107.273 106.633 0.640 RESID 39 (G): C 171.808 171.808 173.281 -1.473 RESID 39 (G): CA 45.108 45.108 44.069 1.039 RESID 39 (G): H 8.682 8.682 8.258 0.424 RESID 40 (C): N 114.602 114.602 119.026 -4.424 RESID 40 (C): HA 4.832 4.832 4.792 0.040 RESID 40 (C): CA 55.517 55.517 57.275 -1.758 RESID 40 (C): CB 30.872 30.872 30.710 0.162 RESID 40 (C): H 7.784 7.784 8.093 -0.309 RESID 41 (D): N 121.388 121.388 120.574 0.814 RESID 41 (D): HA 4.618 4.618 4.558 0.060 RESID 41 (D): CA 54.808 54.808 56.080 -1.272 RESID 41 (D): CB 41.299 41.299 40.984 0.315 RESID 41 (D): H 8.496 8.496 8.706 -0.210 RESID 42 (Q): N 118.506 118.506 119.841 -1.335 RESID 42 (Q): HA 4.900 4.900 4.700 0.200 RESID 42 (Q): CA 52.529 52.529 53.889 -1.360 RESID 42 (Q): CB 30.580 30.580 28.847 1.733 RESID 42 (Q): H 7.592 7.592 8.137 -0.545 RESID 43 (P): HA 4.438 4.438 4.667 -0.229 RESID 43 (P): CA 63.283 63.283 62.590 0.693 RESID 43 (P): CB 32.178 32.178 32.418 -0.240 RESID 44 (G): N 109.062 109.062 106.323 2.739 RESID 44 (G): CA 45.265 45.265 42.974 2.291 RESID 44 (G): H 8.249 8.249 8.200 0.049 RESID 45 (P): HA 4.535 4.535 4.417 0.118 RESID 45 (P): CA 63.511 63.511 63.837 -0.326 RESID 45 (P): CB 33.193 33.193 31.938 1.255 RESID 46 (D): N 121.254 121.254 121.614 -0.360 RESID 46 (D): HA 4.784 4.784 4.459 0.325 RESID 46 (D): C 174.555 174.555 174.772 -0.217 RESID 46 (D): CA 55.268 55.268 55.344 -0.076 RESID 46 (D): CB 43.360 43.360 41.092 2.268 RESID 46 (D): H 8.533 8.533 8.584 -0.051 RESID 47 (N): N 118.452 118.452 120.795 -2.343 RESID 47 (N): HA 4.912 4.912 4.888 0.024 RESID 47 (N): C 172.394 172.394 174.566 -2.172 RESID 47 (N): CA 52.877 52.877 52.225 0.652 RESID 47 (N): CB 42.185 42.185 40.370 1.815 RESID 47 (N): H 8.668 8.668 8.297 0.371 RESID 48 (I): N 126.910 126.910 126.101 0.809 RESID 48 (I): HA 5.269 5.269 4.005 1.264 RESID 48 (I): CA 57.457 57.457 61.124 -3.667 RESID 48 (I): CB 39.411 39.411 37.362 2.049 RESID 48 (I): H 8.377 8.377 8.056 0.321 RESID 49 (P): HA 4.571 4.571 4.454 0.117 RESID 49 (P): CA 62.019 62.019 62.532 -0.513 RESID 49 (P): CB 34.068 34.068 32.579 1.489 RESID 50 (D): N 117.512 117.512 116.879 0.633 RESID 50 (D): HA 4.847 4.847 4.880 -0.033 RESID 50 (D): C 175.105 175.105 175.431 -0.326 RESID 50 (D): CA 52.186 52.186 53.556 -1.369 RESID 50 (D): CB 40.206 40.206 41.454 -1.248 RESID 50 (D): H 7.928 7.928 8.673 -0.745 RESID 51 (C): N 117.841 117.841 119.202 -1.361 RESID 51 (C): HA 4.645 4.645 4.747 -0.102 RESID 51 (C): C 173.952 173.952 173.261 0.691 RESID 51 (C): CA 57.079 57.079 58.334 -1.255 RESID 51 (C): CB 31.834 31.834 30.431 1.403 RESID 51 (C): H 6.998 6.998 7.986 -0.988 RESID 52 (D): N 113.831 113.831 124.455 -10.624 RESID 52 (D): HA 4.790 4.790 4.724 0.066 RESID 52 (D): C 177.522 177.522 175.368 2.154 RESID 52 (D): CA 52.266 52.266 53.028 -0.762 RESID 52 (D): CB 41.108 41.108 39.156 1.952 RESID 52 (D): H 7.839 7.839 8.534 -0.695 RESID 53 (C): N 120.924 120.924 121.011 -0.087 RESID 53 (C): HA 4.176 4.176 4.251 -0.075 RESID 53 (C): C 177.320 177.320 175.791 1.529 RESID 53 (C): CA 62.456 62.456 59.598 2.858 RESID 53 (C): CB 31.077 31.077 27.925 3.152 RESID 53 (C): H 8.180 8.180 8.379 -0.199 RESID 54 (T): N 108.381 108.381 112.879 -4.498 RESID 54 (T): HA 4.168 4.168 4.345 -0.177 RESID 54 (T): C 172.044 172.044 174.575 -2.531 RESID 54 (T): CA 60.645 60.645 63.319 -2.674 RESID 54 (T): CB 69.425 69.425 69.069 0.356 RESID 54 (T): H 8.728 8.728 8.117 0.611 RESID 55 (S): N 114.465 114.465 120.529 -6.064 RESID 55 (S): HA 4.906 4.906 4.746 0.160 RESID 55 (S): C 172.897 172.897 174.624 -1.727 RESID 55 (S): CA 56.279 56.279 58.074 -1.795 RESID 55 (S): CB 66.156 66.156 62.398 3.757 RESID 55 (S): H 7.433 7.433 8.010 -0.577 RESID 56 (G): N 106.492 106.492 110.865 -4.373 RESID 56 (G): C 172.400 172.400 172.418 -0.018 RESID 56 (G): CA 46.778 46.778 44.105 2.673 RESID 56 (G): H 8.431 8.431 8.588 -0.157 RESID 57 (C): N 123.907 123.907 117.075 6.832 RESID 57 (C): HA 5.755 5.755 5.670 0.085 RESID 57 (C): C 171.012 171.012 173.004 -1.992 RESID 57 (C): CA 54.317 54.317 57.090 -2.773 RESID 57 (C): CB 32.040 32.040 30.633 1.407 RESID 57 (C): H 9.782 9.782 8.631 1.151 RESID 58 (Y): N 121.251 121.251 122.031 -0.780 RESID 58 (Y): HA 6.413 6.413 5.659 0.754 RESID 58 (Y): C 172.177 172.177 173.595 -1.418 RESID 58 (Y): CA 54.179 54.179 54.201 -0.022 RESID 58 (Y): CB 44.751 44.751 41.885 2.866 RESID 58 (Y): H 9.324 9.324 8.922 0.402 RESID 59 (Y): N 119.921 119.921 126.011 -6.090 RESID 59 (Y): HA 3.155 3.155 3.605 -0.450 RESID 59 (Y): C 173.490 173.490 174.139 -0.649 RESID 59 (Y): CA 56.439 56.439 56.569 -0.130 RESID 59 (Y): CB 38.280 38.280 37.232 1.048 RESID 59 (Y): H 7.851 7.851 7.635 0.216 RESID 60 (S): N 122.333 122.333 122.181 0.152 RESID 60 (S): HA 4.286 4.286 4.106 0.180 RESID 60 (S): C 174.282 174.282 175.015 -0.733 RESID 60 (S): CA 54.201 54.201 56.824 -2.623 RESID 60 (S): CB 63.429 63.429 63.841 -0.412 RESID 60 (S): H 7.184 7.184 7.969 -0.785 RESID 61 (R): N 131.876 131.876 128.325 3.551 RESID 61 (R): HA 3.755 3.755 3.830 -0.075 RESID 61 (R): C 179.454 179.454 177.513 1.941 RESID 61 (R): CA 58.733 58.733 57.619 1.114 RESID 61 (R): CB 29.216 29.216 29.496 -0.280 RESID 61 (R): H 9.058 9.058 8.705 0.353 RESID 62 (S): N 115.806 115.806 113.559 2.247 RESID 62 (S): HA 4.021 4.021 4.236 -0.215 RESID 62 (S): C 177.405 177.405 174.886 2.519 RESID 62 (S): CA 60.787 60.787 60.763 0.024 RESID 62 (S): CB 60.994 60.994 63.274 -2.280 RESID 62 (S): H 8.933 8.933 8.366 0.567 RESID 63 (L): N 120.142 120.142 119.237 0.905 RESID 63 (L): HA 4.315 4.315 4.541 -0.226 RESID 63 (L): C 175.462 175.462 176.398 -0.936 RESID 63 (L): CA 54.589 54.589 53.788 0.801 RESID 63 (L): CB 41.583 41.583 42.329 -0.746 RESID 63 (L): H 7.372 7.372 7.037 0.335 RESID 64 (D): N 124.723 124.723 119.702 5.021 RESID 64 (D): HA 4.308 4.308 4.141 0.167 RESID 64 (D): C 174.405 174.405 174.107 0.298 RESID 64 (D): CA 54.269 54.269 55.551 -1.282 RESID 64 (D): CB 39.892 39.892 39.960 -0.068 RESID 64 (D): H 8.122 8.122 7.828 0.294 RESID 65 (R): N 111.932 111.932 113.122 -1.190 RESID 65 (R): HA 4.648 4.648 4.711 -0.063 RESID 65 (R): C 172.842 172.842 173.939 -1.097 RESID 65 (R): CA 54.327 54.327 55.134 -0.807 RESID 65 (R): CB 33.013 33.013 31.510 1.503 RESID 65 (R): H 7.434 7.434 7.662 -0.228 RESID 66 (Y): N 121.286 121.286 122.454 -1.168 RESID 66 (Y): HA 4.821 4.821 4.747 0.074 RESID 66 (Y): C 176.123 176.123 176.427 -0.304 RESID 66 (Y): CA 56.752 56.752 59.489 -2.737 RESID 66 (Y): CB 41.877 41.877 39.098 2.779 RESID 66 (Y): H 8.068 8.068 8.717 -0.649 RESID 67 (I): N 119.080 119.080 119.974 -0.894 RESID 67 (I): HA 4.620 4.620 4.833 -0.213 RESID 67 (I): CA 57.840 57.840 57.199 0.641 RESID 67 (I): CB 41.191 41.191 41.516 -0.325 RESID 67 (I): H 8.640 8.640 8.585 0.055 RESID 68 (P): HA 4.772 4.772 4.937 -0.165 RESID 68 (P): CA 62.709 62.709 62.690 0.019 RESID 68 (P): CB 32.923 32.923 31.552 1.371 RESID 69 (V): N 120.668 120.668 118.369 2.299 RESID 69 (V): HA 4.764 4.764 4.672 0.092 RESID 69 (V): C 171.299 171.299 173.812 -2.513 RESID 69 (V): CA 60.758 60.758 59.257 1.501 RESID 69 (V): CB 36.158 36.158 35.867 0.291 RESID 69 (V): H 8.866 8.866 8.695 0.171 RESID 70 (E): N 127.352 127.352 120.808 6.544 RESID 70 (E): HA 4.694 4.694 4.780 -0.086 RESID 70 (E): C 176.084 176.084 175.305 0.779 RESID 70 (E): CA 55.438 55.438 54.640 0.798 RESID 70 (E): CB 31.941 31.941 31.984 -0.043 RESID 70 (E): H 8.303 8.303 8.550 -0.247 RESID 71 (C): N 118.985 118.985 123.151 -4.166 RESID 71 (C): HA 5.283 5.283 4.949 0.334 RESID 71 (C): C 173.987 173.987 174.030 -0.043 RESID 71 (C): CA 56.927 56.927 56.778 0.149 RESID 71 (C): CB 32.056 32.056 31.816 0.240 RESID 71 (C): H 8.044 8.044 8.225 -0.181 RESID 72 (E): N 119.188 119.188 119.908 -0.720 RESID 72 (E): HA 4.550 4.550 4.512 0.038 RESID 72 (E): C 175.540 175.540 175.142 0.398 RESID 72 (E): CA 54.422 54.422 54.304 0.118 RESID 72 (E): CB 32.723 32.723 30.315 2.408 RESID 72 (E): H 8.651 8.651 8.600 0.051 RESID 73 (A): N 128.127 128.127 128.899 -0.772 RESID 73 (A): HA 4.894 4.894 4.172 0.722 RESID 73 (A): C 177.065 177.065 176.878 0.187 RESID 73 (A): CA 51.934 51.934 52.538 -0.604 RESID 73 (A): CB 19.744 19.744 18.752 0.992 RESID 73 (A): H 8.825 8.825 8.804 0.021 RESID 74 (H): N 120.049 120.049 125.627 -5.578 RESID 74 (H): HA 4.730 4.730 4.588 0.142 RESID 74 (H): C 173.973 173.973 175.113 -1.140 RESID 74 (H): CA 54.940 54.940 55.193 -0.253 RESID 74 (H): CB 32.641 32.641 32.014 0.627 RESID 74 (H): H 8.813 8.813 9.022 -0.209 RESID 75 (D): N 125.469 125.469 127.016 -1.547 RESID 75 (D): HA 4.619 4.619 4.491 0.128 RESID 75 (D): CA 57.576 57.576 57.361 0.215 RESID 75 (D): CB 42.215 42.215 41.518 0.697 RESID 75 (D): H 8.951 8.951 9.065 -0.114 RESID 76 (W): N 113.768 113.768 114.493 -0.725 RESID 76 (W): HA 5.455 5.455 5.220 0.235 RESID 76 (W): CA 54.833 54.833 56.336 -1.503 RESID 76 (W): CB 31.701 31.701 31.714 -0.013 RESID 76 (W): H 7.574 7.574 7.137 0.437 RESID 77 (Y): N 122.650 122.650 118.495 4.155 RESID 77 (Y): CA 57.248 57.248 57.221 0.027 RESID 77 (Y): CB 33.700 33.700 41.950 -8.250 RESID 77 (Y): H 8.981 8.981 8.529 0.452 RESID 78 (P): HA 4.493 4.493 4.822 -0.329 RESID 78 (P): CA 62.242 62.242 62.754 -0.512 RESID 78 (P): CB 31.237 31.237 32.500 -1.263 RESID 79 (V): N 123.871 123.871 123.598 0.273 RESID 79 (V): HA 3.953 3.953 4.518 -0.565 RESID 79 (V): C 174.991 174.991 174.344 0.647 RESID 79 (V): CA 61.545 61.545 59.405 2.140 RESID 79 (V): CB 33.090 33.090 35.393 -2.303 RESID 79 (V): H 8.512 8.512 9.147 -0.635 RESID 80 (E): N 124.050 124.050 128.231 -4.181 RESID 80 (E): HA 4.072 4.072 4.245 -0.173 RESID 80 (E): C 175.607 175.607 175.477 0.130 RESID 80 (E): CA 56.291 56.291 55.950 0.341 RESID 80 (E): CB 30.272 30.272 30.072 0.200 RESID 80 (E): H 8.068 8.068 8.522 -0.454 RESID 81 (E): N 120.701 120.701 121.109 -0.408 RESID 81 (E): HA 4.194 4.194 4.255 -0.061 RESID 81 (E): C 175.817 175.817 176.032 -0.215 RESID 81 (E): CA 57.390 57.390 57.380 0.010 RESID 81 (E): CB 30.713 30.713 29.199 1.514 RESID 81 (E): H 8.751 8.751 8.727 0.024 RESID 82 (T): N 115.162 115.162 118.707 -3.545 RESID 82 (T): HA 4.688 4.688 4.232 0.456 RESID 82 (T): CA 60.041 60.041 61.685 -1.644 RESID 82 (T): CB 73.866 73.866 69.291 4.575 RESID 82 (T): H 8.631 8.631 8.553 0.078 RESID 83 (Q): N 116.650 116.650 118.021 -1.371 RESID 83 (Q): HA 4.629 4.629 3.825 0.804 RESID 83 (Q): CA 57.643 57.643 58.520 -0.877 RESID 83 (Q): CB 30.537 30.537 27.537 3.000 RESID 83 (Q): H 8.714 8.714 8.599 0.115 RESID 86 (P): HA 4.779 4.779 4.427 0.352 RESID 86 (P): CA 62.018 62.018 62.533 -0.515 RESID 86 (P): CB 32.818 32.818 32.473 0.345 RESID 87 (K): N 123.136 123.136 120.390 2.746 RESID 87 (K): HA 4.545 4.545 4.575 -0.030 RESID 87 (K): C 176.411 176.411 176.698 -0.287 RESID 87 (K): CA 57.800 57.800 57.341 0.459 RESID 87 (K): CB 32.322 32.322 31.964 0.358 RESID 87 (K): H 8.936 8.936 8.315 0.621 RESID 88 (H): N 119.788 119.788 122.335 -2.547 RESID 88 (H): HA 4.973 4.973 4.581 0.392 RESID 88 (H): C 171.431 171.431 172.989 -1.558 RESID 88 (H): CA 55.171 55.171 55.630 -0.459 RESID 88 (H): CB 29.695 29.695 33.501 -3.806 RESID 88 (H): H 8.490 8.490 8.768 -0.278 RESID 89 (I): N 120.371 120.371 119.770 0.601 RESID 89 (I): HA 4.453 4.453 4.648 -0.195 RESID 89 (I): C 176.167 176.167 175.073 1.094 RESID 89 (I): CA 60.066 60.066 58.914 1.152 RESID 89 (I): CB 38.855 38.855 39.665 -0.810 RESID 89 (I): H 8.417 8.417 8.166 0.251 RESID 90 (Q): N 122.913 122.913 120.377 2.536 RESID 90 (Q): HA 5.313 5.313 4.333 0.980 RESID 90 (Q): CA 54.194 54.194 53.245 0.949 RESID 90 (Q): CB 32.780 32.780 33.236 -0.456 RESID 90 (Q): H 8.286 8.286 8.620 -0.334 RESID 91 (Y): N 117.779 117.779 116.778 1.001 RESID 91 (Y): HA 5.394 5.394 5.228 0.166 RESID 91 (Y): C 175.762 175.762 175.801 -0.039 RESID 91 (Y): CA 56.672 56.672 55.590 1.082 RESID 91 (Y): CB 41.701 41.701 41.745 -0.043 RESID 91 (Y): H 8.086 8.086 8.333 -0.247 RESID 92 (N): N 113.182 113.182 116.133 -2.951 RESID 92 (N): HA 4.558 4.558 4.462 0.096 RESID 92 (N): C 172.369 172.369 174.156 -1.787 RESID 92 (N): CA 55.522 55.522 54.398 1.124 RESID 92 (N): CB 37.732 37.732 36.461 1.271 RESID 92 (N): H 8.529 8.529 8.596 -0.067 RESID 93 (L): N 117.359 117.359 119.369 -2.010 RESID 93 (L): HA 5.455 5.455 5.220 0.235 RESID 93 (L): C 177.709 177.709 175.449 2.260 RESID 93 (L): CA 54.341 54.341 53.590 0.751 RESID 93 (L): CB 47.006 47.006 45.881 1.125 RESID 93 (L): H 7.846 7.846 8.792 -0.946 RESID 94 (L): N 123.298 123.298 123.607 -0.309 RESID 94 (L): HA 5.014 5.014 4.952 0.062 RESID 94 (L): C 175.771 175.771 176.462 -0.691 RESID 94 (L): CA 53.889 53.889 53.524 0.365 RESID 94 (L): CB 44.784 44.784 42.549 2.235 RESID 94 (L): H 9.155 9.155 8.907 0.248 RESID 95 (I): N 121.585 121.585 125.719 -4.134 RESID 95 (I): HA 5.166 5.166 4.606 0.560 RESID 95 (I): C 175.885 175.885 175.802 0.083 RESID 95 (I): CA 59.795 59.795 59.669 0.126 RESID 95 (I): CB 39.820 39.820 37.319 2.501 RESID 95 (I): H 8.920 8.920 7.784 1.136 RESID 96 (G): N 115.891 115.891 116.387 -0.496 RESID 96 (G): C 171.937 171.937 172.697 -0.760 RESID 96 (G): CA 44.865 44.865 43.855 1.010 RESID 96 (G): H 9.223 9.223 9.015 0.208 RESID 97 (E): N 119.340 119.340 127.131 -7.791 RESID 97 (E): HA 4.831 4.831 4.005 0.826 RESID 97 (E): C 175.567 175.567 175.953 -0.386 RESID 97 (E): CA 55.736 55.736 56.721 -0.985 RESID 97 (E): CB 31.009 31.009 30.162 0.847 RESID 97 (E): H 8.197 8.197 8.268 -0.071 RESID 98 (G): N 113.912 113.912 113.231 0.681 RESID 98 (G): CA 45.089 45.089 44.305 0.784 RESID 98 (G): H 7.767 7.767 7.922 -0.155 RESID 99 (P): HA 4.347 4.347 4.605 -0.258 RESID 99 (P): CA 62.396 62.396 62.904 -0.508 RESID 99 (P): CB 32.558 32.558 32.377 0.181 RESID 100 (C): N 122.972 122.972 121.162 1.810 RESID 100 (C): HA 4.567 4.567 4.928 -0.361 RESID 100 (C): C 172.077 172.077 174.063 -1.986 RESID 100 (C): CA 60.097 60.097 56.363 3.734 RESID 100 (C): CB 28.063 28.063 30.818 -2.755 RESID 100 (C): H 8.219 8.219 8.061 0.158 RESID 101 (V): N 123.973 123.973 116.934 7.039 RESID 101 (V): HA 4.888 4.888 4.502 0.386 RESID 101 (V): CA 58.947 58.947 59.328 -0.381 RESID 101 (V): CB 32.322 32.322 34.099 -1.777 RESID 101 (V): H 8.662 8.662 7.657 1.005 RESID 103 (G): C 175.333 175.333 174.849 0.484 RESID 103 (G): CA 45.683 45.683 45.852 -0.169 RESID 104 (D): N 121.740 121.740 121.224 0.516 RESID 104 (D): HA 4.836 4.836 4.454 0.382 RESID 104 (D): C 176.601 176.601 176.462 0.139 RESID 104 (D): CA 54.700 54.700 54.524 0.176 RESID 104 (D): CB 41.322 41.322 40.737 0.585 RESID 104 (D): H 8.217 8.217 7.947 0.270 RESID 105 (A): N 121.750 121.750 122.094 -0.344 RESID 105 (A): HA 3.707 3.707 3.929 -0.222 RESID 105 (A): C 175.218 175.218 177.831 -2.613 RESID 105 (A): CA 54.002 54.002 53.345 0.657 RESID 105 (A): CB 18.021 18.021 18.490 -0.469 RESID 105 (A): H 7.672 7.672 7.781 -0.109 RESID 106 (G): N 110.675 110.675 111.182 -0.507 RESID 106 (G): C 174.112 174.112 174.846 -0.734 RESID 106 (G): CA 45.354 45.354 44.735 0.619 RESID 106 (G): H 8.781 8.781 7.982 0.799 RESID 107 (G): N 104.052 104.052 108.852 -4.800 RESID 107 (G): C 173.970 173.970 173.943 0.027 RESID 107 (G): CA 46.405 46.405 45.356 1.049 RESID 107 (G): H 7.727 7.727 7.650 0.077 RESID 108 (K): N 122.212 122.212 125.537 -3.325 RESID 108 (K): HA 4.442 4.442 4.298 0.144 RESID 108 (K): C 175.056 175.056 175.982 -0.926 RESID 108 (K): CA 58.497 58.497 56.923 1.574 RESID 108 (K): CB 36.053 36.053 33.346 2.707 RESID 108 (K): H 8.553 8.553 8.370 0.183 RESID 109 (L): N 119.300 119.300 128.933 -9.633 RESID 109 (L): HA 4.881 4.881 5.138 -0.257 RESID 109 (L): C 175.017 175.017 174.722 0.295 RESID 109 (L): CA 53.372 53.372 53.747 -0.375 RESID 109 (L): CB 43.275 43.275 42.953 0.322 RESID 109 (L): H 8.065 8.065 8.977 -0.912 RESID 110 (L): N 126.757 126.757 127.818 -1.061 RESID 110 (L): HA 5.498 5.498 4.840 0.658 RESID 110 (L): C 176.125 176.125 175.907 0.218 RESID 110 (L): CA 55.318 55.318 54.415 0.903 RESID 110 (L): CB 44.799 44.799 43.968 0.831 RESID 110 (L): H 9.450 9.450 9.119 0.331 RESID 111 (C): N 118.897 118.897 121.186 -2.289 RESID 111 (C): HA 5.254 5.254 4.838 0.416 RESID 111 (C): C 177.063 177.063 175.896 1.167 RESID 111 (C): CA 57.201 57.201 56.378 0.823 RESID 111 (C): CB 32.532 32.532 30.927 1.605 RESID 111 (C): H 8.575 8.575 8.734 -0.159 RESID 112 (R): N 116.382 116.382 120.124 -3.742 RESID 112 (R): HA 3.918 3.918 3.901 0.017 RESID 112 (R): C 176.892 176.892 177.545 -0.653 RESID 112 (R): CA 59.714 59.714 58.637 1.077 RESID 112 (R): CB 29.874 29.874 29.330 0.544 RESID 112 (R): H 8.350 8.350 8.649 -0.299 RESID 113 (H): N 121.579 121.579 114.142 7.437 RESID 113 (H): HA 4.480 4.480 4.704 -0.224 RESID 113 (H): C 175.439 175.439 175.678 -0.239 RESID 113 (H): CA 58.739 58.739 56.370 2.369 RESID 113 (H): CB 31.050 31.050 30.807 0.243 RESID 113 (H): H 10.445 10.445 7.192 3.253 RESID 114 (G): N 108.273 108.273 105.538 2.735 RESID 114 (G): C 169.307 169.307 172.872 -3.565 RESID 114 (G): CA 45.413 45.413 44.833 0.580 RESID 114 (G): H 7.689 7.689 7.369 0.321 RESID 115 (V): N 120.998 120.998 121.184 -0.186 RESID 115 (V): HA 4.476 4.476 4.098 0.378 RESID 115 (V): C 173.881 173.881 176.872 -2.991 RESID 115 (V): CA 62.513 62.513 64.375 -1.862 RESID 115 (V): CB 32.113 32.113 31.530 0.583 RESID 115 (V): H 8.455 8.455 8.527 -0.072 RESID 116 (I): N 114.566 114.566 119.280 -4.714 RESID 116 (I): HA 4.603 4.603 4.566 0.037 RESID 116 (I): C 175.445 175.445 174.584 0.861 RESID 116 (I): CA 61.470 61.470 60.311 1.159 RESID 116 (I): CB 40.782 40.782 39.041 1.741 RESID 116 (I): H 8.460 8.460 9.016 -0.556 RESID 117 (G): N 106.195 106.195 107.316 -1.121 RESID 117 (G): C 171.664 171.664 171.766 -0.102 RESID 117 (G): CA 46.303 46.303 45.868 0.435 RESID 117 (G): H 7.827 7.827 7.514 0.313 RESID 118 (I): N 109.501 109.501 115.365 -5.864 RESID 118 (I): HA 5.611 5.611 5.740 -0.129 RESID 118 (I): C 176.642 176.642 175.562 1.080 RESID 118 (I): CA 58.787 58.787 58.048 0.739 RESID 118 (I): CB 43.351 43.351 42.322 1.029 RESID 118 (I): H 7.571 7.571 8.004 -0.433 RESID 119 (I): N 124.258 124.258 120.543 3.715 RESID 119 (I): HA 3.774 3.774 3.385 0.389 RESID 119 (I): C 177.447 177.447 176.504 0.943 RESID 119 (I): CA 64.399 64.399 62.450 1.949 RESID 119 (I): CB 39.393 39.393 35.928 3.465 RESID 119 (I): H 9.465 9.465 8.099 1.366 RESID 120 (T): N 122.153 122.153 123.134 -0.981 RESID 120 (T): HA 4.670 4.670 4.422 0.248 RESID 120 (T): C 171.416 171.416 173.022 -1.606 RESID 120 (T): CA 61.440 61.440 61.362 0.078 RESID 120 (T): CB 70.455 70.455 70.315 0.140 RESID 120 (T): H 9.400 9.400 8.932 0.468 RESID 121 (A): N 124.014 124.014 121.308 2.706 RESID 121 (A): HA 4.583 4.583 4.712 -0.129 RESID 121 (A): C 173.695 173.695 175.205 -1.510 RESID 121 (A): CA 51.833 51.833 50.617 1.216 RESID 121 (A): CB 22.523 22.523 21.540 0.983 RESID 121 (A): H 7.885 7.885 7.370 0.515 RESID 122 (G): N 103.252 103.252 107.341 -4.089 RESID 122 (G): C 172.124 172.124 174.078 -1.954 RESID 122 (G): CA 45.917 45.917 45.203 0.714 RESID 122 (G): H 7.828 7.828 8.230 -0.402 RESID 123 (G): N 107.688 107.688 111.424 -3.736 RESID 123 (G): C 174.470 174.470 173.628 0.842 RESID 123 (G): CA 45.051 45.051 44.766 0.285 RESID 123 (G): H 8.285 8.285 8.343 -0.058 RESID 124 (D): N 120.288 120.288 120.347 -0.059 RESID 124 (D): HA 4.621 4.621 4.208 0.413 RESID 124 (D): C 176.061 176.061 176.607 -0.546 RESID 124 (D): CA 55.465 55.465 55.435 0.030 RESID 124 (D): CB 40.111 40.111 40.450 -0.339 RESID 124 (D): H 9.054 9.054 7.640 1.414 RESID 125 (G): N 105.482 105.482 108.347 -2.865 RESID 125 (G): C 174.566 174.566 173.023 1.543 RESID 125 (G): CA 45.493 45.493 45.370 0.123 RESID 125 (G): H 8.567 8.567 8.657 -0.090 RESID 126 (H): N 117.677 117.677 119.762 -2.085 RESID 126 (H): HA 5.449 5.449 4.895 0.554 RESID 126 (H): C 172.058 172.058 173.723 -1.665 RESID 126 (H): CA 54.653 54.653 54.881 -0.228 RESID 126 (H): CB 31.709 31.709 31.412 0.297 RESID 126 (H): H 7.852 7.852 7.731 0.121 RESID 127 (V): N 121.145 121.145 121.081 0.064 RESID 127 (V): HA 4.230 4.230 4.699 -0.469 RESID 127 (V): C 170.317 170.317 173.722 -3.405 RESID 127 (V): CA 60.125 60.125 59.825 0.300 RESID 127 (V): CB 34.681 34.681 34.455 0.226 RESID 127 (V): H 8.857 8.857 7.869 0.988 RESID 128 (A): N 127.867 127.867 127.392 0.475 RESID 128 (A): HA 5.222 5.222 4.748 0.474 RESID 128 (A): C 175.506 175.506 175.781 -0.275 RESID 128 (A): CA 49.199 49.199 50.343 -1.144 RESID 128 (A): CB 21.731 21.731 20.417 1.314 RESID 128 (A): H 8.400 8.400 8.239 0.161 RESID 129 (F): N 121.202 121.202 123.142 -1.940 RESID 129 (F): HA 5.301 5.301 5.105 0.196 RESID 129 (F): C 176.082 176.082 176.142 -0.060 RESID 129 (F): CA 54.759 54.759 56.406 -1.647 RESID 129 (F): CB 41.372 41.372 41.623 -0.251 RESID 129 (F): H 9.689 9.689 8.749 0.940 RESID 130 (T): N 121.809 121.809 121.592 0.217 RESID 130 (T): HA 4.573 4.573 4.397 0.176 RESID 130 (T): C 173.050 173.050 173.934 -0.884 RESID 130 (T): CA 63.487 63.487 62.452 1.035 RESID 130 (T): CB 70.852 70.852 69.055 1.797 RESID 130 (T): H 8.848 8.848 8.817 0.031 RESID 131 (D): N 128.382 128.382 130.030 -1.648 RESID 131 (D): HA 4.915 4.915 4.918 -0.003 RESID 131 (D): C 175.616 175.616 177.148 -1.532 RESID 131 (D): CA 52.924 52.924 54.434 -1.510 RESID 131 (D): CB 41.513 41.513 41.099 0.414 RESID 131 (D): H 8.722 8.722 8.601 0.121 RESID 132 (L): N 123.250 123.250 122.213 1.037 RESID 132 (L): HA 4.325 4.325 4.718 -0.393 RESID 132 (L): C 179.704 179.704 177.212 2.492 RESID 132 (L): CA 55.286 55.286 55.032 0.253 RESID 132 (L): CB 42.640 42.640 41.896 0.744 RESID 132 (L): H 8.788 8.788 8.079 0.709 RESID 133 (R): N 119.561 119.561 121.036 -1.475 RESID 133 (R): HA 3.977 3.977 4.179 -0.202 RESID 133 (R): C 177.476 177.476 175.395 2.081 RESID 133 (R): CA 61.799 61.799 59.276 2.523 RESID 133 (R): CB 27.601 27.601 28.651 -1.050 RESID 133 (R): H 8.961 8.961 7.984 0.977 RESID 134 (P): HA 4.284 4.284 4.391 -0.107 RESID 134 (P): C 175.695 175.695 175.558 0.137 RESID 134 (P): CA 64.508 64.508 63.361 1.147 RESID 134 (P): CB 31.008 31.008 29.875 1.133 RESID 135 (Y): N 114.745 114.745 119.785 -5.040 RESID 135 (Y): HA 4.420 4.420 4.553 -0.133 RESID 135 (Y): C 175.146 175.146 173.101 2.045 RESID 135 (Y): CA 57.322 57.322 58.250 -0.928 RESID 135 (Y): CB 39.549 39.549 39.264 0.285 RESID 135 (Y): H 7.419 7.419 8.722 -1.303 RESID 136 (N): N 119.088 119.088 116.987 2.101 RESID 136 (N): HA 4.622 4.622 5.076 -0.454 RESID 136 (N): C 175.650 175.650 174.870 0.780 RESID 136 (N): CA 53.601 53.601 51.678 1.923 RESID 136 (N): CB 38.741 38.741 41.226 -2.485 RESID 136 (N): H 7.245 7.245 7.694 -0.449 RESID 137 (I): N 126.031 126.031 123.035 2.996 RESID 137 (I): HA 4.135 4.135 4.234 -0.099 RESID 137 (I): C 175.636 175.636 176.671 -1.035 RESID 137 (I): CA 61.215 61.215 60.815 0.400 RESID 137 (I): CB 38.380 38.380 34.733 3.647 RESID 137 (I): H 7.849 7.849 8.622 -0.773 RESID 138 (K): N 125.271 125.271 121.986 3.285 RESID 138 (K): HA 4.368 4.368 4.307 0.061 RESID 138 (K): C 176.110 176.110 176.723 -0.613 RESID 138 (K): CA 55.906 55.906 58.475 -2.569 RESID 138 (K): CB 33.564 33.564 32.630 0.934 RESID 138 (K): H 8.171 8.171 8.245 -0.074 RESID 139 (A): N 124.226 124.226 119.451 4.775 RESID 139 (A): HA 4.384 4.384 4.350 0.034 RESID 139 (A): C 177.788 177.788 176.029 1.759 RESID 139 (A): CA 52.522 52.522 52.186 0.336 RESID 139 (A): CB 19.531 19.531 19.608 -0.077 RESID 139 (A): H 8.207 8.207 8.103 0.104 RESID 140 (T): N 112.869 112.869 113.191 -0.322 RESID 140 (T): HA 4.390 4.390 4.135 0.255 RESID 140 (T): C 174.522 174.522 173.697 0.825 RESID 140 (T): CA 61.685 61.685 62.880 -1.194 RESID 140 (T): CB 69.961 69.961 68.995 0.966 RESID 140 (T): H 8.094 8.094 7.858 0.236 RESID 141 (S): N 118.138 118.138 117.564 0.574 RESID 141 (S): HA 4.500 4.500 4.554 -0.054 RESID 141 (S): C 173.503 173.503 173.169 0.334 RESID 141 (S): CA 58.315 58.315 58.577 -0.262 RESID 141 (S): CB 64.039 64.039 63.605 0.434 RESID 141 (S): H 8.209 8.209 8.417 -0.208 N HA C CA CB H RESID 3 (S): -2.918 -1.185 -0.633 -0.455 -2.449 0.326 RESID 4 (D): -5.474 -0.033 3.298 0.982 -1.598 -1.192 RESID 5 (L): 5.170 0.130 1.598 -1.046 -1.953 1.042 RESID 6 (F): ----- 0.017 1.462 -0.079 -0.471 ----- RESID 7 (V): -0.555 0.085 -0.398 -0.086 -0.471 -0.176 RESID 8 (H): 6.572 1.056 -0.097 -1.158 3.224 2.179 RESID 9 (T): 0.858 0.338 1.151 -1.373 1.049 1.429 RESID 10 (E): -6.485 0.159 -1.154 2.245 2.192 -0.192 RESID 11 (Q): -9.714 0.528 0.153 -1.224 2.787 -0.723 RESID 12 (A): 1.047 -0.181 -1.427 2.168 2.439 0.518 RESID 13 (I): -5.641 0.994 -0.602 0.145 2.270 1.238 RESID 14 (Y): -1.838 -0.076 -2.451 -0.984 1.392 0.927 RESID 15 (K): ----- -0.445 ----- 1.276 -4.091 -1.108 RESID 16 (N): -13.159 0.241 -0.232 -0.530 0.469 -0.873 RESID 17 (A): -0.939 -0.570 1.185 -0.507 -1.295 -0.510 RESID 18 (H): -7.808 0.129 -2.622 -0.733 -3.041 0.109 RESID 19 (L): 0.941 0.194 -1.330 -2.207 -0.712 -0.782 RESID 20 (T): 7.407 0.291 -3.791 -3.355 -0.681 -0.102 RESID 21 (T): -5.693 1.139 ----- -2.576 2.825 0.522 RESID 22 (P): ----- -0.116 -1.122 0.713 0.035 ----- RESID 23 (N): 1.575 0.544 0.319 -2.519 2.967 0.708 RESID 24 (D): 1.504 -0.325 1.770 2.924 -0.387 0.397 RESID 25 (Q): -2.185 -0.178 1.952 -0.070 -0.252 0.635 RESID 26 (T): 10.808 0.124 0.165 4.013 -1.345 0.048 RESID 27 (I): 10.146 -0.149 0.784 0.964 0.337 1.768 RESID 28 (L): -0.616 -0.275 -1.009 0.609 0.535 0.217 RESID 29 (L): 7.172 -0.528 -0.346 0.511 -2.133 0.481 RESID 30 (A): 8.808 0.037 0.236 -1.049 -2.055 0.627 RESID 31 (L): 2.402 0.725 ----- 1.749 0.340 -0.203 RESID 32 (T): ----- 0.202 -1.695 -1.035 -0.293 0.152 RESID 33 (A): 1.227 0.518 -0.809 -0.300 -0.881 -0.629 RESID 34 (D): -0.777 -0.025 0.999 -0.384 0.838 -0.201 RESID 35 (L): 0.145 0.144 -1.060 0.810 1.720 0.562 RESID 36 (Q): 4.383 -0.444 -1.035 2.281 -0.302 -0.212 RESID 37 (I): 3.840 -0.041 0.230 0.184 -0.429 0.272 RESID 38 (D): 3.583 0.286 0.633 -0.507 -0.943 1.127 RESID 39 (G): 0.640 ----- -1.473 1.039 ----- 0.424 RESID 40 (C): -4.424 0.040 ----- -1.758 0.162 -0.309 RESID 41 (D): 0.814 0.060 ----- -1.272 0.315 -0.210 RESID 42 (Q): -1.335 0.200 ----- -1.360 1.733 -0.545 RESID 43 (P): ----- -0.229 ----- 0.693 -0.240 ----- RESID 44 (G): 2.739 ----- ----- 2.291 ----- 0.049 RESID 45 (P): ----- 0.118 ----- -0.326 1.255 ----- RESID 46 (D): -0.360 0.325 -0.217 -0.076 2.268 -0.051 RESID 47 (N): -2.343 0.024 -2.172 0.652 1.815 0.371 RESID 48 (I): 0.809 1.264 ----- -3.667 2.049 0.321 RESID 49 (P): ----- 0.117 ----- -0.513 1.489 ----- RESID 50 (D): 0.633 -0.033 -0.326 -1.369 -1.248 -0.745 RESID 51 (C): -1.361 -0.102 0.691 -1.255 1.403 -0.988 RESID 52 (D): -10.624 0.066 2.154 -0.762 1.952 -0.695 RESID 53 (C): -0.087 -0.075 1.529 2.858 3.152 -0.199 RESID 54 (T): -4.498 -0.177 -2.531 -2.674 0.356 0.611 RESID 55 (S): -6.064 0.160 -1.727 -1.795 3.757 -0.577 RESID 56 (G): -4.373 ----- -0.018 2.673 ----- -0.157 RESID 57 (C): 6.832 0.085 -1.992 -2.773 1.407 1.151 RESID 58 (Y): -0.780 0.754 -1.418 -0.022 2.866 0.402 RESID 59 (Y): -6.090 -0.450 -0.649 -0.130 1.048 0.216 RESID 60 (S): 0.152 0.180 -0.733 -2.623 -0.412 -0.785 RESID 61 (R): 3.551 -0.075 1.941 1.114 -0.280 0.353 RESID 62 (S): 2.247 -0.215 2.519 0.024 -2.280 0.567 RESID 63 (L): 0.905 -0.226 -0.936 0.801 -0.746 0.335 RESID 64 (D): 5.021 0.167 0.298 -1.282 -0.068 0.294 RESID 65 (R): -1.190 -0.063 -1.097 -0.807 1.503 -0.228 RESID 66 (Y): -1.168 0.074 -0.304 -2.737 2.779 -0.649 RESID 67 (I): -0.894 -0.213 ----- 0.641 -0.325 0.055 RESID 68 (P): ----- -0.165 ----- 0.019 1.371 ----- RESID 69 (V): 2.299 0.092 -2.513 1.501 0.291 0.171 RESID 70 (E): 6.544 -0.086 0.779 0.798 -0.043 -0.247 RESID 71 (C): -4.166 0.334 -0.043 0.149 0.240 -0.181 RESID 72 (E): -0.720 0.038 0.398 0.118 2.408 0.051 RESID 73 (A): -0.772 0.722 0.187 -0.604 0.992 0.021 RESID 74 (H): -5.578 0.142 -1.140 -0.253 0.627 -0.209 RESID 75 (D): -1.547 0.128 ----- 0.215 0.697 -0.114 RESID 76 (W): -0.725 0.235 ----- -1.503 -0.013 0.437 RESID 77 (Y): 4.155 ----- ----- 0.027 -8.250 0.452 RESID 78 (P): ----- -0.329 ----- -0.512 -1.263 ----- RESID 79 (V): 0.273 -0.565 0.647 2.140 -2.303 -0.635 RESID 80 (E): -4.181 -0.173 0.130 0.341 0.200 -0.454 RESID 81 (E): -0.408 -0.061 -0.215 0.010 1.514 0.024 RESID 82 (T): -3.545 0.456 ----- -1.644 4.575 0.078 RESID 83 (Q): -1.371 0.804 ----- -0.877 3.000 0.115 RESID 86 (P): ----- 0.352 ----- -0.515 0.345 ----- RESID 87 (K): 2.746 -0.030 -0.287 0.459 0.358 0.621 RESID 88 (H): -2.547 0.392 -1.558 -0.459 -3.806 -0.278 RESID 89 (I): 0.601 -0.195 1.094 1.152 -0.810 0.251 RESID 90 (Q): 2.536 0.980 ----- 0.949 -0.456 -0.334 RESID 91 (Y): 1.001 0.166 -0.039 1.082 -0.043 -0.247 RESID 92 (N): -2.951 0.096 -1.787 1.124 1.271 -0.067 RESID 93 (L): -2.010 0.235 2.260 0.751 1.125 -0.946 RESID 94 (L): -0.309 0.062 -0.691 0.365 2.235 0.248 RESID 95 (I): -4.134 0.560 0.083 0.126 2.501 1.136 RESID 96 (G): -0.496 ----- -0.760 1.010 ----- 0.208 RESID 97 (E): -7.791 0.826 -0.386 -0.985 0.847 -0.071 RESID 98 (G): 0.681 ----- ----- 0.784 ----- -0.155 RESID 99 (P): ----- -0.258 ----- -0.508 0.181 ----- RESID 100 (C): 1.810 -0.361 -1.986 3.734 -2.755 0.158 RESID 101 (V): 7.039 0.386 ----- -0.381 -1.777 1.005 RESID 103 (G): ----- ----- 0.484 -0.169 ----- ----- RESID 104 (D): 0.516 0.382 0.139 0.176 0.585 0.270 RESID 105 (A): -0.344 -0.222 -2.613 0.657 -0.469 -0.109 RESID 106 (G): -0.507 ----- -0.734 0.619 ----- 0.799 RESID 107 (G): -4.800 ----- 0.027 1.049 ----- 0.077 RESID 108 (K): -3.325 0.144 -0.926 1.574 2.707 0.183 RESID 109 (L): -9.633 -0.257 0.295 -0.375 0.322 -0.912 RESID 110 (L): -1.061 0.658 0.218 0.903 0.831 0.331 RESID 111 (C): -2.289 0.416 1.167 0.823 1.605 -0.159 RESID 112 (R): -3.742 0.017 -0.653 1.077 0.544 -0.299 RESID 113 (H): 7.437 -0.224 -0.239 2.369 0.243 3.253 RESID 114 (G): 2.735 ----- -3.565 0.580 ----- 0.321 RESID 115 (V): -0.186 0.378 -2.991 -1.862 0.583 -0.072 RESID 116 (I): -4.714 0.037 0.861 1.159 1.741 -0.556 RESID 117 (G): -1.121 ----- -0.102 0.435 ----- 0.313 RESID 118 (I): -5.864 -0.129 1.080 0.739 1.029 -0.433 RESID 119 (I): 3.715 0.389 0.943 1.949 3.465 1.366 RESID 120 (T): -0.981 0.248 -1.606 0.078 0.140 0.468 RESID 121 (A): 2.706 -0.129 -1.510 1.216 0.983 0.515 RESID 122 (G): -4.089 ----- -1.954 0.714 ----- -0.402 RESID 123 (G): -3.736 ----- 0.842 0.285 ----- -0.058 RESID 124 (D): -0.059 0.413 -0.546 0.030 -0.339 1.414 RESID 125 (G): -2.865 ----- 1.543 0.123 ----- -0.090 RESID 126 (H): -2.085 0.554 -1.665 -0.228 0.297 0.121 RESID 127 (V): 0.064 -0.469 -3.405 0.300 0.226 0.988 RESID 128 (A): 0.475 0.474 -0.275 -1.144 1.314 0.161 RESID 129 (F): -1.940 0.196 -0.060 -1.647 -0.251 0.940 RESID 130 (T): 0.217 0.176 -0.884 1.035 1.797 0.031 RESID 131 (D): -1.648 -0.003 -1.532 -1.510 0.414 0.121 RESID 132 (L): 1.037 -0.393 2.492 0.253 0.744 0.709 RESID 133 (R): -1.475 -0.202 2.081 2.523 -1.050 0.977 RESID 134 (P): ----- -0.107 0.137 1.147 1.133 ----- RESID 135 (Y): -5.040 -0.133 2.045 -0.928 0.285 -1.303 RESID 136 (N): 2.101 -0.454 0.780 1.923 -2.485 -0.449 RESID 137 (I): 2.996 -0.099 -1.035 0.400 3.647 -0.773 RESID 138 (K): 3.285 0.061 -0.613 -2.569 0.934 -0.074 RESID 139 (A): 4.775 0.034 1.759 0.336 -0.077 0.104 RESID 140 (T): -0.322 0.255 0.825 -1.194 0.966 0.236 RESID 141 (S): 0.574 -0.054 0.334 -0.262 0.434 -0.208 DATA CS_STAT_INFO N RMS: 4.142 ppm Count: 123 Average Difference: 0.408 +/- 4.139 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 149 Average Difference: -0.073 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.423 ppm Count: 113 Average Difference: 0.219 +/- 1.412 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 137 Average Difference: -0.069 +/- 1.413 ppm DATA CS_STAT_INFO CB RMS: 1.814 ppm Count: 124 Average Difference: -0.411 +/- 1.774 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 125 Average Difference: -0.130 +/- 0.675 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.511 -0.151 RESID 2 (P): C 178.185 178.185 177.155 1.030 RESID 2 (P): CA 65.722 65.722 63.735 1.987 RESID 2 (P): CB 33.078 33.078 32.085 0.993 RESID 3 (S): N 112.403 112.403 115.720 -3.317 RESID 3 (S): HA 3.136 3.136 4.056 -0.920 RESID 3 (S): C 172.101 172.101 172.976 -0.875 RESID 3 (S): CA 57.421 57.421 58.362 -0.941 RESID 3 (S): CB 62.812 62.812 62.821 -0.008 RESID 3 (S): H 8.494 8.494 7.925 0.569 RESID 4 (D): N 119.024 119.024 123.873 -4.849 RESID 4 (D): HA 4.438 4.438 5.015 -0.577 RESID 4 (D): C 177.371 177.371 174.978 2.393 RESID 4 (D): CA 54.800 54.800 53.806 0.994 RESID 4 (D): CB 41.495 41.495 42.897 -1.402 RESID 4 (D): H 6.841 6.841 8.390 -1.549 RESID 5 (L): N 129.426 129.426 121.448 7.978 RESID 5 (L): HA 4.526 4.526 4.072 0.454 RESID 5 (L): C 176.246 176.246 174.386 1.860 RESID 5 (L): CA 54.010 54.010 55.866 -1.856 RESID 5 (L): CB 40.690 40.690 41.198 -0.508 RESID 5 (L): H 8.781 8.781 8.519 0.262 RESID 6 (F): HA 4.842 4.842 4.764 0.078 RESID 6 (F): C 174.584 174.584 173.260 1.324 RESID 6 (F): CA 56.782 56.782 56.389 0.394 RESID 6 (F): CB 39.576 39.576 40.945 -1.369 RESID 7 (V): N 118.923 118.923 122.243 -3.320 RESID 7 (V): HA 4.528 4.528 4.383 0.145 RESID 7 (V): C 173.989 173.989 174.455 -0.466 RESID 7 (V): CA 61.571 61.571 61.148 0.423 RESID 7 (V): CB 34.826 34.826 34.263 0.563 RESID 7 (V): H 8.586 8.586 8.415 0.171 RESID 8 (H): N 132.990 132.990 122.898 10.092 RESID 8 (H): HA 5.997 5.997 5.472 0.525 RESID 8 (H): C 174.184 174.184 174.110 0.074 RESID 8 (H): CA 53.113 53.113 53.663 -0.550 RESID 8 (H): CB 33.889 33.889 32.693 1.196 RESID 8 (H): H 10.809 10.809 8.527 2.282 RESID 9 (T): N 118.112 118.112 113.639 4.473 RESID 9 (T): HA 5.343 5.343 4.828 0.515 RESID 9 (T): C 175.788 175.788 174.538 1.250 RESID 9 (T): CA 59.768 59.768 60.940 -1.172 RESID 9 (T): CB 70.673 70.673 72.025 -1.352 RESID 9 (T): H 9.512 9.512 8.765 0.747 RESID 10 (E): N 117.927 117.927 127.699 -9.772 RESID 10 (E): HA 4.096 4.096 3.841 0.255 RESID 10 (E): C 176.321 176.321 175.895 0.426 RESID 10 (E): CA 59.900 59.900 59.303 0.597 RESID 10 (E): CB 29.983 29.983 28.556 1.427 RESID 10 (E): H 8.812 8.812 9.335 -0.523 RESID 11 (Q): N 110.877 110.877 119.604 -8.727 RESID 11 (Q): HA 4.621 4.621 4.752 -0.131 RESID 11 (Q): C 175.391 175.391 173.986 1.405 RESID 11 (Q): CA 56.071 56.071 55.272 0.799 RESID 11 (Q): CB 31.963 31.963 30.709 1.254 RESID 11 (Q): H 7.797 7.797 8.160 -0.363 RESID 12 (A): N 122.143 122.143 123.079 -0.936 RESID 12 (A): HA 5.049 5.049 5.146 -0.097 RESID 12 (A): C 174.293 174.293 175.443 -1.150 RESID 12 (A): CA 51.943 51.943 50.163 1.780 RESID 12 (A): CB 23.177 23.177 21.540 1.637 RESID 12 (A): H 7.814 7.814 8.468 -0.654 RESID 13 (I): N 119.589 119.589 126.031 -6.442 RESID 13 (I): HA 5.399 5.399 4.612 0.787 RESID 13 (I): C 174.295 174.295 174.644 -0.349 RESID 13 (I): CA 60.102 60.102 59.837 0.265 RESID 13 (I): CB 41.080 41.080 38.746 2.334 RESID 13 (I): H 9.206 9.206 8.422 0.784 RESID 14 (Y): N 127.337 127.337 129.302 -1.965 RESID 14 (Y): HA 4.853 4.853 5.244 -0.391 RESID 14 (Y): C 172.793 172.793 175.128 -2.335 RESID 14 (Y): CA 56.784 56.784 56.187 0.597 RESID 14 (Y): CB 39.797 39.797 38.927 0.870 RESID 14 (Y): H 9.794 9.794 9.215 0.579 RESID 15 (K): HA 4.372 4.372 4.756 -0.384 RESID 15 (K): CA 55.924 55.924 54.114 1.810 RESID 15 (K): CB 33.563 33.563 36.089 -2.526 RESID 15 (K): H 7.550 7.550 7.848 -0.298 RESID 16 (N): N 107.943 107.943 121.792 -13.849 RESID 16 (N): HA 5.098 5.098 4.616 0.482 RESID 16 (N): C 176.475 176.475 176.935 -0.460 RESID 16 (N): CA 54.072 54.072 54.309 -0.238 RESID 16 (N): CB 38.619 38.619 38.956 -0.337 RESID 16 (N): H 8.156 8.156 9.018 -0.862 RESID 17 (A): N 127.319 127.319 129.580 -2.261 RESID 17 (A): HA 3.608 3.608 4.308 -0.700 RESID 17 (A): C 180.081 180.081 178.295 1.786 RESID 17 (A): CA 54.282 54.282 54.207 0.075 RESID 17 (A): CB 17.646 17.646 18.979 -1.333 RESID 17 (A): H 7.573 7.573 8.630 -1.057 RESID 18 (H): N 108.625 108.625 115.868 -7.243 RESID 18 (H): HA 4.504 4.504 4.483 0.021 RESID 18 (H): C 174.182 174.182 176.304 -2.122 RESID 18 (H): CA 57.782 57.782 58.346 -0.564 RESID 18 (H): CB 26.798 26.798 30.256 -3.458 RESID 18 (H): H 8.118 8.118 8.297 -0.179 RESID 19 (L): N 117.682 117.682 117.614 0.068 RESID 19 (L): HA 4.444 4.444 4.580 -0.136 RESID 19 (L): C 175.795 175.795 175.931 -0.136 RESID 19 (L): CA 53.309 53.309 54.647 -1.338 RESID 19 (L): CB 42.366 42.366 43.352 -0.986 RESID 19 (L): H 6.677 6.677 7.617 -0.940 RESID 20 (T): N 116.187 116.187 108.085 8.102 RESID 20 (T): HA 4.700 4.700 4.371 0.329 RESID 20 (T): C 171.105 171.105 174.063 -2.958 RESID 20 (T): CA 58.570 58.570 61.999 -3.429 RESID 20 (T): CB 69.724 69.724 70.627 -0.903 RESID 20 (T): H 7.399 7.399 7.157 0.242 RESID 21 (T): N 114.194 114.194 119.743 -5.549 RESID 21 (T): HA 5.124 5.124 4.169 0.955 RESID 21 (T): CA 58.991 58.991 62.505 -3.514 RESID 21 (T): CB 71.564 71.564 68.797 2.767 RESID 21 (T): H 8.410 8.410 7.694 0.716 RESID 22 (P): HA 4.432 4.432 4.486 -0.054 RESID 22 (P): C 175.895 175.895 176.449 -0.554 RESID 22 (P): CA 63.390 63.390 62.820 0.570 RESID 22 (P): CB 32.203 32.203 32.013 0.190 RESID 23 (N): N 119.233 119.233 117.024 2.209 RESID 23 (N): HA 5.032 5.032 4.503 0.529 RESID 23 (N): C 175.963 175.963 175.270 0.693 RESID 23 (N): CA 52.452 52.452 53.775 -1.323 RESID 23 (N): CB 41.420 41.420 38.732 2.688 RESID 23 (N): H 9.227 9.227 8.303 0.924 RESID 24 (D): N 119.074 119.074 118.483 0.591 RESID 24 (D): HA 4.417 4.417 4.652 -0.235 RESID 24 (D): C 176.983 176.983 176.091 0.892 RESID 24 (D): CA 56.942 56.942 54.039 2.903 RESID 24 (D): CB 40.266 40.266 40.279 -0.013 RESID 24 (D): H 8.649 8.649 8.553 0.096 RESID 25 (Q): N 116.580 116.580 118.007 -1.427 RESID 25 (Q): HA 4.425 4.425 4.512 -0.087 RESID 25 (Q): C 177.373 177.373 176.089 1.284 RESID 25 (Q): CA 55.419 55.419 55.637 -0.218 RESID 25 (Q): CB 28.933 28.933 28.606 0.327 RESID 25 (Q): H 9.028 9.028 8.222 0.806 RESID 26 (T): N 122.196 122.196 110.796 11.400 RESID 26 (T): HA 4.779 4.779 4.171 0.608 RESID 26 (T): C 174.583 174.583 174.027 0.556 RESID 26 (T): CA 65.218 65.218 62.337 2.881 RESID 26 (T): CB 68.963 68.963 69.792 -0.829 RESID 26 (T): H 7.692 7.692 7.509 0.183 RESID 27 (I): N 129.367 129.367 118.954 10.413 RESID 27 (I): HA 4.112 4.112 4.225 -0.113 RESID 27 (I): C 175.734 175.734 175.268 0.466 RESID 27 (I): CA 62.558 62.558 61.782 0.776 RESID 27 (I): CB 40.357 40.357 39.501 0.856 RESID 27 (I): H 9.785 9.785 8.463 1.322 RESID 28 (L): N 120.773 120.773 121.050 -0.277 RESID 28 (L): HA 4.506 4.506 4.597 -0.091 RESID 28 (L): C 173.083 173.083 174.894 -1.811 RESID 28 (L): CA 55.337 55.337 54.271 1.066 RESID 28 (L): CB 45.942 45.942 45.350 0.592 RESID 28 (L): H 7.814 7.814 7.450 0.364 RESID 29 (L): N 128.285 128.285 125.111 3.174 RESID 29 (L): HA 4.798 4.798 4.430 0.368 RESID 29 (L): C 174.589 174.589 176.731 -2.142 RESID 29 (L): CA 54.133 54.133 54.456 -0.323 RESID 29 (L): CB 43.909 43.909 42.989 0.920 RESID 29 (L): H 8.653 8.653 8.548 0.105 RESID 30 (A): N 132.532 132.532 126.484 6.048 RESID 30 (A): HA 4.995 4.995 4.678 0.317 RESID 30 (A): C 177.994 177.994 177.267 0.727 RESID 30 (A): CA 49.621 49.621 51.518 -1.897 RESID 30 (A): CB 18.022 18.022 19.709 -1.687 RESID 30 (A): H 9.179 9.179 8.714 0.465 RESID 31 (L): N 126.651 126.651 121.818 4.833 RESID 31 (L): HA 4.619 4.619 4.004 0.615 RESID 31 (L): CA 59.032 59.032 57.634 1.398 RESID 31 (L): CB 41.356 41.356 41.875 -0.519 RESID 31 (L): H 8.828 8.828 8.456 0.372 RESID 32 (T): HA 4.283 4.283 3.975 0.308 RESID 32 (T): C 173.341 173.341 174.829 -1.488 RESID 32 (T): CA 63.443 63.443 65.012 -1.569 RESID 32 (T): CB 68.639 68.639 68.433 0.206 RESID 32 (T): H 8.105 8.105 8.233 -0.128 RESID 33 (A): N 122.960 122.960 120.120 2.840 RESID 33 (A): HA 5.301 5.301 4.672 0.629 RESID 33 (A): C 175.467 175.467 175.746 -0.279 RESID 33 (A): CA 50.782 50.782 50.715 0.067 RESID 33 (A): CB 20.256 20.256 20.187 0.069 RESID 33 (A): H 7.328 7.328 7.737 -0.409 RESID 34 (D): N 115.713 115.713 116.703 -0.990 RESID 34 (D): HA 4.194 4.194 4.258 -0.064 RESID 34 (D): C 175.750 175.750 174.802 0.948 RESID 34 (D): CA 55.269 55.269 55.498 -0.229 RESID 34 (D): CB 40.525 40.525 39.218 1.307 RESID 34 (D): H 7.927 7.927 7.815 0.112 RESID 35 (L): N 119.485 119.485 118.483 1.002 RESID 35 (L): HA 5.102 5.102 4.748 0.354 RESID 35 (L): C 173.060 173.060 174.500 -1.440 RESID 35 (L): CA 54.268 54.268 53.494 0.774 RESID 35 (L): CB 47.326 47.326 45.305 2.021 RESID 35 (L): H 7.820 7.820 7.692 0.128 RESID 36 (Q): N 127.748 127.748 122.279 5.469 RESID 36 (Q): HA 4.790 4.790 4.997 -0.207 RESID 36 (Q): C 173.161 173.161 174.898 -1.737 RESID 36 (Q): CA 55.286 55.286 53.819 1.467 RESID 36 (Q): CB 32.594 32.594 33.005 -0.411 RESID 36 (Q): H 9.050 9.050 8.146 0.904 RESID 37 (I): N 125.606 125.606 122.586 3.020 RESID 37 (I): HA 4.807 4.807 4.824 -0.017 RESID 37 (I): C 174.921 174.921 174.593 0.328 RESID 37 (I): CA 59.869 59.869 59.755 0.114 RESID 37 (I): CB 39.750 39.750 39.785 -0.035 RESID 37 (I): H 8.828 8.828 8.113 0.715 RESID 38 (D): N 128.163 128.163 125.585 2.578 RESID 38 (D): HA 5.259 5.259 4.994 0.265 RESID 38 (D): C 176.122 176.122 175.427 0.695 RESID 38 (D): CA 52.316 52.316 52.605 -0.289 RESID 38 (D): CB 43.251 43.251 43.461 -0.210 RESID 38 (D): H 9.226 9.226 8.506 0.720 RESID 39 (G): N 107.273 107.273 106.384 0.889 RESID 39 (G): C 171.808 171.808 173.026 -1.218 RESID 39 (G): CA 45.108 45.108 44.213 0.895 RESID 39 (G): H 8.682 8.682 8.428 0.254 RESID 40 (C): N 114.602 114.602 118.211 -3.609 RESID 40 (C): HA 4.832 4.832 4.554 0.278 RESID 40 (C): CA 55.517 55.517 58.692 -3.175 RESID 40 (C): CB 30.872 30.872 30.563 0.309 RESID 40 (C): H 7.784 7.784 8.130 -0.346 RESID 41 (D): N 121.388 121.388 123.015 -1.627 RESID 41 (D): HA 4.618 4.618 4.735 -0.117 RESID 41 (D): CA 54.808 54.808 54.791 0.017 RESID 41 (D): CB 41.299 41.299 41.125 0.174 RESID 41 (D): H 8.496 8.496 8.428 0.068 RESID 42 (Q): N 118.506 118.506 119.732 -1.226 RESID 42 (Q): HA 4.900 4.900 4.607 0.293 RESID 42 (Q): CA 52.529 52.529 52.988 -0.459 RESID 42 (Q): CB 30.580 30.580 28.713 1.867 RESID 42 (Q): H 7.592 7.592 7.782 -0.190 RESID 43 (P): HA 4.438 4.438 4.645 -0.207 RESID 43 (P): CA 63.283 63.283 62.986 0.297 RESID 43 (P): CB 32.178 32.178 32.548 -0.370 RESID 44 (G): N 109.062 109.062 108.942 0.120 RESID 44 (G): CA 45.265 45.265 43.129 2.136 RESID 44 (G): H 8.249 8.249 8.176 0.073 RESID 45 (P): HA 4.535 4.535 4.361 0.174 RESID 45 (P): CA 63.511 63.511 63.501 0.010 RESID 45 (P): CB 33.193 33.193 31.955 1.238 RESID 46 (D): N 121.254 121.254 121.076 0.178 RESID 46 (D): HA 4.784 4.784 4.409 0.375 RESID 46 (D): C 174.555 174.555 175.530 -0.975 RESID 46 (D): CA 55.268 55.268 55.295 -0.027 RESID 46 (D): CB 43.360 43.360 40.636 2.724 RESID 46 (D): H 8.533 8.533 8.265 0.268 RESID 47 (N): N 118.452 118.452 121.907 -3.455 RESID 47 (N): HA 4.912 4.912 4.794 0.118 RESID 47 (N): C 172.394 172.394 174.492 -2.098 RESID 47 (N): CA 52.877 52.877 51.808 1.069 RESID 47 (N): CB 42.185 42.185 39.010 3.175 RESID 47 (N): H 8.668 8.668 8.322 0.346 RESID 48 (I): N 126.910 126.910 125.767 1.143 RESID 48 (I): HA 5.269 5.269 3.957 1.312 RESID 48 (I): CA 57.457 57.457 61.253 -3.796 RESID 48 (I): CB 39.411 39.411 37.382 2.029 RESID 48 (I): H 8.377 8.377 8.204 0.173 RESID 49 (P): HA 4.571 4.571 4.385 0.186 RESID 49 (P): CA 62.019 62.019 62.597 -0.578 RESID 49 (P): CB 34.068 34.068 32.595 1.473 RESID 50 (D): N 117.512 117.512 116.939 0.573 RESID 50 (D): HA 4.847 4.847 4.863 -0.016 RESID 50 (D): C 175.105 175.105 175.143 -0.038 RESID 50 (D): CA 52.186 52.186 54.197 -2.011 RESID 50 (D): CB 40.206 40.206 41.223 -1.017 RESID 50 (D): H 7.928 7.928 8.350 -0.422 RESID 51 (C): N 117.841 117.841 120.417 -2.576 RESID 51 (C): HA 4.645 4.645 4.481 0.164 RESID 51 (C): C 173.952 173.952 173.402 0.550 RESID 51 (C): CA 57.079 57.079 59.421 -2.342 RESID 51 (C): CB 31.834 31.834 29.012 2.822 RESID 51 (C): H 6.998 6.998 8.376 -1.378 RESID 52 (D): N 113.831 113.831 122.496 -8.665 RESID 52 (D): HA 4.790 4.790 4.329 0.461 RESID 52 (D): C 177.522 177.522 175.354 2.168 RESID 52 (D): CA 52.266 52.266 54.910 -2.643 RESID 52 (D): CB 41.108 41.108 39.794 1.313 RESID 52 (D): H 7.839 7.839 8.449 -0.610 RESID 53 (C): N 120.924 120.924 121.057 -0.133 RESID 53 (C): HA 4.176 4.176 4.409 -0.233 RESID 53 (C): C 177.320 177.320 175.867 1.453 RESID 53 (C): CA 62.456 62.456 58.152 4.304 RESID 53 (C): CB 31.077 31.077 28.280 2.797 RESID 53 (C): H 8.180 8.180 8.346 -0.166 RESID 54 (T): N 108.381 108.381 112.762 -4.381 RESID 54 (T): HA 4.168 4.168 4.413 -0.245 RESID 54 (T): C 172.044 172.044 174.481 -2.437 RESID 54 (T): CA 60.645 60.645 63.852 -3.208 RESID 54 (T): CB 69.425 69.425 69.707 -0.282 RESID 54 (T): H 8.728 8.728 8.237 0.491 RESID 55 (S): N 114.465 114.465 119.083 -4.618 RESID 55 (S): HA 4.906 4.906 4.944 -0.038 RESID 55 (S): C 172.897 172.897 174.713 -1.816 RESID 55 (S): CA 56.279 56.279 57.373 -1.094 RESID 55 (S): CB 66.156 66.156 63.305 2.851 RESID 55 (S): H 7.433 7.433 7.914 -0.481 RESID 56 (G): N 106.492 106.492 111.858 -5.366 RESID 56 (G): C 172.400 172.400 172.683 -0.283 RESID 56 (G): CA 46.778 46.778 44.066 2.712 RESID 56 (G): H 8.431 8.431 8.662 -0.231 RESID 57 (C): N 123.907 123.907 117.946 5.961 RESID 57 (C): HA 5.755 5.755 5.665 0.090 RESID 57 (C): C 171.012 171.012 173.030 -2.018 RESID 57 (C): CA 54.317 54.317 57.161 -2.844 RESID 57 (C): CB 32.040 32.040 29.900 2.140 RESID 57 (C): H 9.782 9.782 8.722 1.060 RESID 58 (Y): N 121.251 121.251 121.898 -0.647 RESID 58 (Y): HA 6.413 6.413 5.710 0.703 RESID 58 (Y): C 172.177 172.177 173.512 -1.335 RESID 58 (Y): CA 54.179 54.179 54.415 -0.236 RESID 58 (Y): CB 44.751 44.751 41.688 3.063 RESID 58 (Y): H 9.324 9.324 8.789 0.535 RESID 59 (Y): N 119.921 119.921 124.494 -4.573 RESID 59 (Y): HA 3.155 3.155 3.639 -0.484 RESID 59 (Y): C 173.490 173.490 174.323 -0.833 RESID 59 (Y): CA 56.439 56.439 57.585 -1.146 RESID 59 (Y): CB 38.280 38.280 37.423 0.857 RESID 59 (Y): H 7.851 7.851 7.749 0.102 RESID 60 (S): N 122.333 122.333 123.120 -0.787 RESID 60 (S): HA 4.286 4.286 4.258 0.028 RESID 60 (S): C 174.282 174.282 174.753 -0.471 RESID 60 (S): CA 54.201 54.201 57.564 -3.363 RESID 60 (S): CB 63.429 63.429 63.341 0.088 RESID 60 (S): H 7.184 7.184 7.955 -0.771 RESID 61 (R): N 131.876 131.876 128.633 3.243 RESID 61 (R): HA 3.755 3.755 3.956 -0.201 RESID 61 (R): C 179.454 179.454 177.370 2.084 RESID 61 (R): CA 58.733 58.733 57.245 1.488 RESID 61 (R): CB 29.216 29.216 30.058 -0.842 RESID 61 (R): H 9.058 9.058 8.324 0.734 RESID 62 (S): N 115.806 115.806 113.889 1.917 RESID 62 (S): HA 4.021 4.021 4.338 -0.317 RESID 62 (S): C 177.405 177.405 175.269 2.136 RESID 62 (S): CA 60.787 60.787 60.417 0.370 RESID 62 (S): CB 60.994 60.994 63.164 -2.170 RESID 62 (S): H 8.933 8.933 8.216 0.717 RESID 63 (L): N 120.142 120.142 119.563 0.579 RESID 63 (L): HA 4.315 4.315 4.554 -0.239 RESID 63 (L): C 175.462 175.462 176.325 -0.863 RESID 63 (L): CA 54.589 54.589 54.018 0.571 RESID 63 (L): CB 41.583 41.583 42.031 -0.448 RESID 63 (L): H 7.372 7.372 7.022 0.350 RESID 64 (D): N 124.723 124.723 119.819 4.904 RESID 64 (D): HA 4.308 4.308 4.154 0.154 RESID 64 (D): C 174.405 174.405 174.643 -0.238 RESID 64 (D): CA 54.269 54.269 55.262 -0.993 RESID 64 (D): CB 39.892 39.892 39.782 0.110 RESID 64 (D): H 8.122 8.122 7.683 0.439 RESID 65 (R): N 111.932 111.932 113.436 -1.504 RESID 65 (R): HA 4.648 4.648 4.497 0.151 RESID 65 (R): C 172.842 172.842 174.155 -1.313 RESID 65 (R): CA 54.327 54.327 54.857 -0.530 RESID 65 (R): CB 33.013 33.013 31.383 1.630 RESID 65 (R): H 7.434 7.434 7.697 -0.263 RESID 66 (Y): N 121.286 121.286 122.200 -0.914 RESID 66 (Y): HA 4.821 4.821 4.752 0.069 RESID 66 (Y): C 176.123 176.123 176.410 -0.287 RESID 66 (Y): CA 56.752 56.752 59.320 -2.568 RESID 66 (Y): CB 41.877 41.877 39.153 2.724 RESID 66 (Y): H 8.068 8.068 8.656 -0.588 RESID 67 (I): N 119.080 119.080 120.237 -1.157 RESID 67 (I): HA 4.620 4.620 4.801 -0.181 RESID 67 (I): CA 57.840 57.840 57.190 0.650 RESID 67 (I): CB 41.191 41.191 41.250 -0.059 RESID 67 (I): H 8.640 8.640 8.624 0.016 RESID 68 (P): HA 4.772 4.772 4.951 -0.179 RESID 68 (P): CA 62.709 62.709 62.611 0.098 RESID 68 (P): CB 32.923 32.923 31.238 1.685 RESID 69 (V): N 120.668 120.668 116.235 4.433 RESID 69 (V): HA 4.764 4.764 4.608 0.156 RESID 69 (V): C 171.299 171.299 173.797 -2.498 RESID 69 (V): CA 60.758 60.758 58.987 1.771 RESID 69 (V): CB 36.158 36.158 35.758 0.400 RESID 69 (V): H 8.866 8.866 8.664 0.202 RESID 70 (E): N 127.352 127.352 121.610 5.742 RESID 70 (E): HA 4.694 4.694 4.931 -0.237 RESID 70 (E): C 176.084 176.084 175.348 0.736 RESID 70 (E): CA 55.438 55.438 55.059 0.379 RESID 70 (E): CB 31.941 31.941 31.543 0.398 RESID 70 (E): H 8.303 8.303 8.508 -0.205 RESID 71 (C): N 118.985 118.985 122.594 -3.609 RESID 71 (C): HA 5.283 5.283 5.232 0.051 RESID 71 (C): C 173.987 173.987 173.493 0.494 RESID 71 (C): CA 56.927 56.927 55.614 1.313 RESID 71 (C): CB 32.056 32.056 31.840 0.216 RESID 71 (C): H 8.044 8.044 8.769 -0.725 RESID 72 (E): N 119.188 119.188 118.725 0.463 RESID 72 (E): HA 4.550 4.550 4.513 0.037 RESID 72 (E): C 175.540 175.540 175.104 0.436 RESID 72 (E): CA 54.422 54.422 54.094 0.328 RESID 72 (E): CB 32.723 32.723 31.318 1.405 RESID 72 (E): H 8.651 8.651 8.852 -0.201 RESID 73 (A): N 128.127 128.127 127.378 0.749 RESID 73 (A): HA 4.894 4.894 4.494 0.400 RESID 73 (A): C 177.065 177.065 176.674 0.391 RESID 73 (A): CA 51.934 51.934 51.706 0.228 RESID 73 (A): CB 19.744 19.744 19.430 0.314 RESID 73 (A): H 8.825 8.825 8.413 0.412 RESID 74 (H): N 120.049 120.049 123.631 -3.582 RESID 74 (H): HA 4.730 4.730 4.669 0.061 RESID 74 (H): C 173.973 173.973 175.059 -1.086 RESID 74 (H): CA 54.940 54.940 55.482 -0.542 RESID 74 (H): CB 32.641 32.641 33.176 -0.535 RESID 74 (H): H 8.813 8.813 8.741 0.072 RESID 75 (D): N 125.469 125.469 124.831 0.638 RESID 75 (D): HA 4.619 4.619 4.390 0.229 RESID 75 (D): CA 57.576 57.576 57.209 0.367 RESID 75 (D): CB 42.215 42.215 41.218 0.997 RESID 75 (D): H 8.951 8.951 8.798 0.153 RESID 76 (W): N 113.768 113.768 114.502 -0.734 RESID 76 (W): HA 5.455 5.455 4.884 0.571 RESID 76 (W): CA 54.833 54.833 56.583 -1.750 RESID 76 (W): CB 31.701 31.701 30.267 1.434 RESID 76 (W): H 7.574 7.574 7.038 0.536 RESID 77 (Y): N 122.650 122.650 120.809 1.841 RESID 77 (Y): CA 57.248 57.248 55.464 1.784 RESID 77 (Y): CB 33.700 33.700 42.345 -8.645 RESID 77 (Y): H 8.981 8.981 8.160 0.821 RESID 78 (P): HA 4.493 4.493 4.786 -0.293 RESID 78 (P): CA 62.242 62.242 62.902 -0.660 RESID 78 (P): CB 31.237 31.237 32.017 -0.780 RESID 79 (V): N 123.871 123.871 125.764 -1.893 RESID 79 (V): HA 3.953 3.953 4.625 -0.672 RESID 79 (V): C 174.991 174.991 174.532 0.459 RESID 79 (V): CA 61.545 61.545 59.184 2.361 RESID 79 (V): CB 33.090 33.090 33.481 -0.391 RESID 79 (V): H 8.512 8.512 9.098 -0.586 RESID 80 (E): N 124.050 124.050 128.440 -4.390 RESID 80 (E): HA 4.072 4.072 4.131 -0.059 RESID 80 (E): C 175.607 175.607 175.390 0.217 RESID 80 (E): CA 56.291 56.291 56.322 -0.031 RESID 80 (E): CB 30.272 30.272 29.707 0.565 RESID 80 (E): H 8.068 8.068 8.554 -0.486 RESID 81 (E): N 120.701 120.701 120.880 -0.179 RESID 81 (E): HA 4.194 4.194 3.955 0.239 RESID 81 (E): C 175.817 175.817 176.125 -0.308 RESID 81 (E): CA 57.390 57.390 57.277 0.113 RESID 81 (E): CB 30.713 30.713 29.863 0.850 RESID 81 (E): H 8.751 8.751 8.611 0.140 RESID 82 (T): N 115.162 115.162 118.048 -2.886 RESID 82 (T): HA 4.688 4.688 4.405 0.283 RESID 82 (T): CA 60.041 60.041 60.454 -0.413 RESID 82 (T): CB 73.866 73.866 70.232 3.634 RESID 82 (T): H 8.631 8.631 8.049 0.582 RESID 83 (Q): N 116.650 116.650 119.422 -2.772 RESID 83 (Q): HA 4.629 4.629 4.135 0.494 RESID 83 (Q): CA 57.643 57.643 57.570 0.073 RESID 83 (Q): CB 30.537 30.537 28.873 1.664 RESID 83 (Q): H 8.714 8.714 8.592 0.122 RESID 86 (P): HA 4.779 4.779 4.353 0.426 RESID 86 (P): CA 62.018 62.018 62.168 -0.150 RESID 86 (P): CB 32.818 32.818 32.573 0.245 RESID 87 (K): N 123.136 123.136 120.823 2.313 RESID 87 (K): HA 4.545 4.545 4.564 -0.019 RESID 87 (K): C 176.411 176.411 176.369 0.042 RESID 87 (K): CA 57.800 57.800 57.278 0.522 RESID 87 (K): CB 32.322 32.322 32.503 -0.181 RESID 87 (K): H 8.936 8.936 8.395 0.541 RESID 88 (H): N 119.788 119.788 122.315 -2.527 RESID 88 (H): HA 4.973 4.973 4.615 0.358 RESID 88 (H): C 171.431 171.431 173.261 -1.830 RESID 88 (H): CA 55.171 55.171 55.702 -0.531 RESID 88 (H): CB 29.695 29.695 33.299 -3.604 RESID 88 (H): H 8.490 8.490 8.291 0.199 RESID 89 (I): N 120.371 120.371 119.968 0.403 RESID 89 (I): HA 4.453 4.453 4.859 -0.406 RESID 89 (I): C 176.167 176.167 175.553 0.614 RESID 89 (I): CA 60.066 60.066 59.428 0.638 RESID 89 (I): CB 38.855 38.855 38.647 0.208 RESID 89 (I): H 8.417 8.417 8.499 -0.082 RESID 90 (Q): N 122.913 122.913 124.362 -1.449 RESID 90 (Q): HA 5.313 5.313 4.767 0.546 RESID 90 (Q): CA 54.194 54.194 54.620 -0.426 RESID 90 (Q): CB 32.780 32.780 32.650 0.130 RESID 90 (Q): H 8.286 8.286 8.648 -0.362 RESID 91 (Y): N 117.779 117.779 117.093 0.686 RESID 91 (Y): HA 5.394 5.394 5.077 0.317 RESID 91 (Y): C 175.762 175.762 174.761 1.001 RESID 91 (Y): CA 56.672 56.672 57.364 -0.692 RESID 91 (Y): CB 41.701 41.701 42.995 -1.294 RESID 91 (Y): H 8.086 8.086 8.506 -0.420 RESID 92 (N): N 113.182 113.182 116.490 -3.308 RESID 92 (N): HA 4.558 4.558 4.406 0.152 RESID 92 (N): C 172.369 172.369 173.801 -1.432 RESID 92 (N): CA 55.522 55.522 54.135 1.387 RESID 92 (N): CB 37.732 37.732 36.354 1.378 RESID 92 (N): H 8.529 8.529 8.520 0.009 RESID 93 (L): N 117.359 117.359 118.870 -1.511 RESID 93 (L): HA 5.455 5.455 5.233 0.222 RESID 93 (L): C 177.709 177.709 175.432 2.277 RESID 93 (L): CA 54.341 54.341 53.781 0.560 RESID 93 (L): CB 47.006 47.006 46.205 0.801 RESID 93 (L): H 7.846 7.846 8.055 -0.209 RESID 94 (L): N 123.298 123.298 123.222 0.076 RESID 94 (L): HA 5.014 5.014 5.071 -0.057 RESID 94 (L): C 175.771 175.771 176.109 -0.338 RESID 94 (L): CA 53.889 53.889 54.143 -0.254 RESID 94 (L): CB 44.784 44.784 43.734 1.050 RESID 94 (L): H 9.155 9.155 8.745 0.410 RESID 95 (I): N 121.585 121.585 125.116 -3.531 RESID 95 (I): HA 5.166 5.166 4.667 0.499 RESID 95 (I): C 175.885 175.885 175.495 0.390 RESID 95 (I): CA 59.795 59.795 59.226 0.569 RESID 95 (I): CB 39.820 39.820 38.449 1.371 RESID 95 (I): H 8.920 8.920 7.980 0.940 RESID 96 (G): N 115.891 115.891 115.010 0.881 RESID 96 (G): C 171.937 171.937 172.625 -0.688 RESID 96 (G): CA 44.865 44.865 44.446 0.419 RESID 96 (G): H 9.223 9.223 9.050 0.173 RESID 97 (E): N 119.340 119.340 125.851 -6.511 RESID 97 (E): HA 4.831 4.831 3.968 0.863 RESID 97 (E): C 175.567 175.567 175.956 -0.389 RESID 97 (E): CA 55.736 55.736 56.618 -0.882 RESID 97 (E): CB 31.009 31.009 29.817 1.192 RESID 97 (E): H 8.197 8.197 8.455 -0.258 RESID 98 (G): N 113.912 113.912 113.562 0.350 RESID 98 (G): CA 45.089 45.089 43.783 1.306 RESID 98 (G): H 7.767 7.767 7.558 0.209 RESID 99 (P): HA 4.347 4.347 4.564 -0.217 RESID 99 (P): CA 62.396 62.396 62.388 0.008 RESID 99 (P): CB 32.558 32.558 33.044 -0.486 RESID 100 (C): N 122.972 122.972 119.199 3.773 RESID 100 (C): HA 4.567 4.567 4.739 -0.172 RESID 100 (C): C 172.077 172.077 172.851 -0.774 RESID 100 (C): CA 60.097 60.097 58.327 1.770 RESID 100 (C): CB 28.063 28.063 28.942 -0.879 RESID 100 (C): H 8.219 8.219 8.301 -0.082 RESID 101 (V): N 123.973 123.973 122.355 1.618 RESID 101 (V): HA 4.888 4.888 4.564 0.324 RESID 101 (V): CA 58.947 58.947 58.688 0.259 RESID 101 (V): CB 32.322 32.322 34.106 -1.784 RESID 101 (V): H 8.662 8.662 8.125 0.537 RESID 103 (G): C 175.333 175.333 174.646 0.687 RESID 103 (G): CA 45.683 45.683 45.391 0.292 RESID 104 (D): N 121.740 121.740 122.744 -1.004 RESID 104 (D): HA 4.836 4.836 4.483 0.353 RESID 104 (D): C 176.601 176.601 176.019 0.582 RESID 104 (D): CA 54.700 54.700 55.709 -1.009 RESID 104 (D): CB 41.322 41.322 41.150 0.172 RESID 104 (D): H 8.217 8.217 7.968 0.249 RESID 105 (A): N 121.750 121.750 119.975 1.775 RESID 105 (A): HA 3.707 3.707 3.877 -0.170 RESID 105 (A): C 175.218 175.218 177.763 -2.545 RESID 105 (A): CA 54.002 54.002 53.437 0.565 RESID 105 (A): CB 18.021 18.021 18.285 -0.264 RESID 105 (A): H 7.672 7.672 8.023 -0.351 RESID 106 (G): N 110.675 110.675 111.678 -1.003 RESID 106 (G): C 174.112 174.112 174.705 -0.593 RESID 106 (G): CA 45.354 45.354 44.696 0.659 RESID 106 (G): H 8.781 8.781 7.891 0.890 RESID 107 (G): N 104.052 104.052 109.995 -5.943 RESID 107 (G): C 173.970 173.970 174.523 -0.553 RESID 107 (G): CA 46.405 46.405 45.127 1.278 RESID 107 (G): H 7.727 7.727 7.799 -0.072 RESID 108 (K): N 122.212 122.212 125.362 -3.150 RESID 108 (K): HA 4.442 4.442 4.275 0.167 RESID 108 (K): C 175.056 175.056 175.912 -0.856 RESID 108 (K): CA 58.497 58.497 56.167 2.330 RESID 108 (K): CB 36.053 36.053 32.851 3.202 RESID 108 (K): H 8.553 8.553 8.410 0.143 RESID 109 (L): N 119.300 119.300 128.564 -9.264 RESID 109 (L): HA 4.881 4.881 5.212 -0.331 RESID 109 (L): C 175.017 175.017 174.621 0.396 RESID 109 (L): CA 53.372 53.372 53.876 -0.504 RESID 109 (L): CB 43.275 43.275 43.434 -0.159 RESID 109 (L): H 8.065 8.065 9.100 -1.035 RESID 110 (L): N 126.757 126.757 127.958 -1.201 RESID 110 (L): HA 5.498 5.498 4.863 0.635 RESID 110 (L): C 176.125 176.125 175.748 0.377 RESID 110 (L): CA 55.318 55.318 54.499 0.819 RESID 110 (L): CB 44.799 44.799 44.332 0.467 RESID 110 (L): H 9.450 9.450 9.111 0.339 RESID 111 (C): N 118.897 118.897 119.672 -0.775 RESID 111 (C): HA 5.254 5.254 4.798 0.456 RESID 111 (C): C 177.063 177.063 175.585 1.478 RESID 111 (C): CA 57.201 57.201 56.535 0.666 RESID 111 (C): CB 32.532 32.532 30.732 1.800 RESID 111 (C): H 8.575 8.575 8.589 -0.014 RESID 112 (R): N 116.382 116.382 120.168 -3.786 RESID 112 (R): HA 3.918 3.918 3.859 0.059 RESID 112 (R): C 176.892 176.892 177.376 -0.484 RESID 112 (R): CA 59.714 59.714 58.598 1.116 RESID 112 (R): CB 29.874 29.874 29.440 0.434 RESID 112 (R): H 8.350 8.350 8.653 -0.303 RESID 113 (H): N 121.579 121.579 114.284 7.295 RESID 113 (H): HA 4.480 4.480 4.632 -0.152 RESID 113 (H): C 175.439 175.439 175.675 -0.236 RESID 113 (H): CA 58.739 58.739 55.825 2.914 RESID 113 (H): CB 31.050 31.050 30.466 0.584 RESID 113 (H): H 10.445 10.445 7.061 3.384 RESID 114 (G): N 108.273 108.273 105.994 2.279 RESID 114 (G): C 169.307 169.307 172.756 -3.449 RESID 114 (G): CA 45.413 45.413 44.591 0.822 RESID 114 (G): H 7.689 7.689 7.512 0.177 RESID 115 (V): N 120.998 120.998 122.098 -1.100 RESID 115 (V): HA 4.476 4.476 4.013 0.463 RESID 115 (V): C 173.881 173.881 176.212 -2.331 RESID 115 (V): CA 62.513 62.513 65.008 -2.495 RESID 115 (V): CB 32.113 32.113 32.091 0.022 RESID 115 (V): H 8.455 8.455 8.411 0.044 RESID 116 (I): N 114.566 114.566 119.696 -5.130 RESID 116 (I): HA 4.603 4.603 4.593 0.010 RESID 116 (I): C 175.445 175.445 174.650 0.795 RESID 116 (I): CA 61.470 61.470 60.052 1.418 RESID 116 (I): CB 40.782 40.782 38.526 2.256 RESID 116 (I): H 8.460 8.460 8.991 -0.531 RESID 117 (G): N 106.195 106.195 107.865 -1.670 RESID 117 (G): C 171.664 171.664 171.856 -0.192 RESID 117 (G): CA 46.303 46.303 45.844 0.459 RESID 117 (G): H 7.827 7.827 7.532 0.295 RESID 118 (I): N 109.501 109.501 115.706 -6.205 RESID 118 (I): HA 5.611 5.611 5.643 -0.032 RESID 118 (I): C 176.642 176.642 175.301 1.341 RESID 118 (I): CA 58.787 58.787 57.675 1.113 RESID 118 (I): CB 43.351 43.351 42.002 1.349 RESID 118 (I): H 7.571 7.571 7.915 -0.344 RESID 119 (I): N 124.258 124.258 120.647 3.611 RESID 119 (I): HA 3.774 3.774 3.404 0.370 RESID 119 (I): C 177.447 177.447 176.597 0.850 RESID 119 (I): CA 64.399 64.399 61.905 2.494 RESID 119 (I): CB 39.393 39.393 36.399 2.994 RESID 119 (I): H 9.465 9.465 8.061 1.404 RESID 120 (T): N 122.153 122.153 123.759 -1.606 RESID 120 (T): HA 4.670 4.670 4.246 0.424 RESID 120 (T): C 171.416 171.416 173.899 -2.483 RESID 120 (T): CA 61.440 61.440 60.914 0.526 RESID 120 (T): CB 70.455 70.455 69.703 0.752 RESID 120 (T): H 9.400 9.400 8.019 1.381 RESID 121 (A): N 124.014 124.014 121.256 2.758 RESID 121 (A): HA 4.583 4.583 4.261 0.322 RESID 121 (A): C 173.695 173.695 174.499 -0.804 RESID 121 (A): CA 51.833 51.833 51.695 0.138 RESID 121 (A): CB 22.523 22.523 19.487 3.036 RESID 121 (A): H 7.885 7.885 7.015 0.870 RESID 122 (G): N 103.252 103.252 105.709 -2.457 RESID 122 (G): C 172.124 172.124 173.104 -0.980 RESID 122 (G): CA 45.917 45.917 45.077 0.840 RESID 122 (G): H 7.828 7.828 8.412 -0.584 RESID 123 (G): N 107.688 107.688 106.798 0.890 RESID 123 (G): C 174.470 174.470 173.320 1.150 RESID 123 (G): CA 45.051 45.051 45.322 -0.272 RESID 123 (G): H 8.285 8.285 8.433 -0.148 RESID 124 (D): N 120.288 120.288 120.291 -0.003 RESID 124 (D): HA 4.621 4.621 4.419 0.202 RESID 124 (D): C 176.061 176.061 177.266 -1.205 RESID 124 (D): CA 55.465 55.465 54.636 0.829 RESID 124 (D): CB 40.111 40.111 40.515 -0.404 RESID 124 (D): H 9.054 9.054 7.913 1.141 RESID 125 (G): N 105.482 105.482 109.614 -4.132 RESID 125 (G): C 174.566 174.566 173.104 1.462 RESID 125 (G): CA 45.493 45.493 45.191 0.302 RESID 125 (G): H 8.567 8.567 8.835 -0.268 RESID 126 (H): N 117.677 117.677 118.972 -1.295 RESID 126 (H): HA 5.449 5.449 5.204 0.245 RESID 126 (H): C 172.058 172.058 173.312 -1.254 RESID 126 (H): CA 54.653 54.653 55.224 -0.571 RESID 126 (H): CB 31.709 31.709 32.225 -0.516 RESID 126 (H): H 7.852 7.852 7.664 0.188 RESID 127 (V): N 121.145 121.145 125.243 -4.098 RESID 127 (V): HA 4.230 4.230 4.343 -0.113 RESID 127 (V): C 170.317 170.317 173.677 -3.360 RESID 127 (V): CA 60.125 60.125 59.651 0.474 RESID 127 (V): CB 34.681 34.681 33.909 0.772 RESID 127 (V): H 8.857 8.857 8.966 -0.109 RESID 128 (A): N 127.867 127.867 131.958 -4.091 RESID 128 (A): HA 5.222 5.222 4.817 0.405 RESID 128 (A): C 175.506 175.506 175.686 -0.180 RESID 128 (A): CA 49.199 49.199 50.750 -1.551 RESID 128 (A): CB 21.731 21.731 21.033 0.698 RESID 128 (A): H 8.400 8.400 8.503 -0.103 RESID 129 (F): N 121.202 121.202 118.101 3.101 RESID 129 (F): HA 5.301 5.301 5.162 0.139 RESID 129 (F): C 176.082 176.082 175.637 0.445 RESID 129 (F): CA 54.759 54.759 56.772 -2.013 RESID 129 (F): CB 41.372 41.372 43.760 -2.388 RESID 129 (F): H 9.689 9.689 8.249 1.440 RESID 130 (T): N 121.809 121.809 119.527 2.282 RESID 130 (T): HA 4.573 4.573 4.588 -0.015 RESID 130 (T): C 173.050 173.050 174.613 -1.563 RESID 130 (T): CA 63.487 63.487 62.316 1.171 RESID 130 (T): CB 70.852 70.852 69.723 1.129 RESID 130 (T): H 8.848 8.848 8.843 0.005 RESID 131 (D): N 128.382 128.382 130.139 -1.757 RESID 131 (D): HA 4.915 4.915 4.573 0.342 RESID 131 (D): C 175.616 175.616 176.354 -0.738 RESID 131 (D): CA 52.924 52.924 55.084 -2.160 RESID 131 (D): CB 41.513 41.513 40.533 0.980 RESID 131 (D): H 8.722 8.722 8.389 0.333 RESID 132 (L): N 123.250 123.250 127.279 -4.029 RESID 132 (L): HA 4.325 4.325 4.663 -0.338 RESID 132 (L): C 179.704 179.704 177.875 1.829 RESID 132 (L): CA 55.286 55.286 55.661 -0.375 RESID 132 (L): CB 42.640 42.640 42.551 0.089 RESID 132 (L): H 8.788 8.788 8.110 0.678 RESID 133 (R): N 119.561 119.561 120.999 -1.438 RESID 133 (R): HA 3.977 3.977 4.211 -0.234 RESID 133 (R): C 177.476 177.476 175.833 1.643 RESID 133 (R): CA 61.799 61.799 60.415 1.384 RESID 133 (R): CB 27.601 27.601 28.264 -0.663 RESID 133 (R): H 8.961 8.961 7.913 1.048 RESID 134 (P): HA 4.284 4.284 4.277 0.007 RESID 134 (P): C 175.695 175.695 176.565 -0.870 RESID 134 (P): CA 64.508 64.508 64.165 0.343 RESID 134 (P): CB 31.008 31.008 31.146 -0.139 RESID 135 (Y): N 114.745 114.745 116.921 -2.176 RESID 135 (Y): HA 4.420 4.420 4.434 -0.014 RESID 135 (Y): C 175.146 175.146 174.635 0.511 RESID 135 (Y): CA 57.322 57.322 58.899 -1.577 RESID 135 (Y): CB 39.549 39.549 37.789 1.760 RESID 135 (Y): H 7.419 7.419 7.970 -0.551 RESID 136 (N): N 119.088 119.088 115.378 3.710 RESID 136 (N): HA 4.622 4.622 4.788 -0.166 RESID 136 (N): C 175.650 175.650 175.166 0.484 RESID 136 (N): CA 53.601 53.601 51.100 2.501 RESID 136 (N): CB 38.741 38.741 40.981 -2.240 RESID 136 (N): H 7.245 7.245 7.410 -0.165 RESID 137 (I): N 126.031 126.031 122.718 3.313 RESID 137 (I): HA 4.135 4.135 4.279 -0.144 RESID 137 (I): C 175.636 175.636 175.732 -0.096 RESID 137 (I): CA 61.215 61.215 60.325 0.890 RESID 137 (I): CB 38.380 38.380 34.995 3.385 RESID 137 (I): H 7.849 7.849 8.528 -0.679 RESID 138 (K): N 125.271 125.271 122.345 2.926 RESID 138 (K): HA 4.368 4.368 4.401 -0.033 RESID 138 (K): C 176.110 176.110 176.285 -0.175 RESID 138 (K): CA 55.906 55.906 58.530 -2.624 RESID 138 (K): CB 33.564 33.564 32.554 1.010 RESID 138 (K): H 8.171 8.171 8.025 0.146 RESID 139 (A): N 124.226 124.226 119.293 4.933 RESID 139 (A): HA 4.384 4.384 4.313 0.071 RESID 139 (A): C 177.788 177.788 176.449 1.339 RESID 139 (A): CA 52.522 52.522 52.341 0.181 RESID 139 (A): CB 19.531 19.531 19.725 -0.194 RESID 139 (A): H 8.207 8.207 8.030 0.177 RESID 140 (T): N 112.869 112.869 113.343 -0.474 RESID 140 (T): HA 4.390 4.390 4.435 -0.045 RESID 140 (T): C 174.522 174.522 172.907 1.615 RESID 140 (T): CA 61.685 61.685 61.266 0.419 RESID 140 (T): CB 69.961 69.961 69.714 0.247 RESID 140 (T): H 8.094 8.094 7.786 0.308 RESID 141 (S): N 118.138 118.138 117.667 0.471 RESID 141 (S): HA 4.500 4.500 5.007 -0.507 RESID 141 (S): C 173.503 173.503 174.132 -0.629 RESID 141 (S): CA 58.315 58.315 57.362 0.953 RESID 141 (S): CB 64.039 64.039 64.636 -0.597 RESID 141 (S): H 8.209 8.209 8.311 -0.102 N HA C CA CB H RESID 3 (S): -3.317 -0.920 -0.875 -0.941 -0.008 0.569 RESID 4 (D): -4.849 -0.577 2.393 0.994 -1.402 -1.549 RESID 5 (L): 7.978 0.454 1.860 -1.856 -0.508 0.262 RESID 6 (F): ----- 0.078 1.324 0.394 -1.369 ----- RESID 7 (V): -3.320 0.145 -0.466 0.423 0.563 0.171 RESID 8 (H): 10.092 0.525 0.074 -0.550 1.196 2.282 RESID 9 (T): 4.473 0.515 1.250 -1.172 -1.352 0.747 RESID 10 (E): -9.772 0.255 0.426 0.597 1.427 -0.523 RESID 11 (Q): -8.727 -0.131 1.405 0.799 1.254 -0.363 RESID 12 (A): -0.936 -0.097 -1.150 1.780 1.637 -0.654 RESID 13 (I): -6.442 0.787 -0.349 0.265 2.334 0.784 RESID 14 (Y): -1.965 -0.391 -2.335 0.597 0.870 0.579 RESID 15 (K): ----- -0.384 ----- 1.810 -2.526 -0.298 RESID 16 (N): -13.849 0.482 -0.460 -0.238 -0.337 -0.862 RESID 17 (A): -2.261 -0.700 1.786 0.075 -1.333 -1.057 RESID 18 (H): -7.243 0.021 -2.122 -0.564 -3.458 -0.179 RESID 19 (L): 0.068 -0.136 -0.136 -1.338 -0.986 -0.940 RESID 20 (T): 8.102 0.329 -2.958 -3.429 -0.903 0.242 RESID 21 (T): -5.549 0.955 ----- -3.514 2.767 0.716 RESID 22 (P): ----- -0.054 -0.554 0.570 0.190 ----- RESID 23 (N): 2.209 0.529 0.693 -1.323 2.688 0.924 RESID 24 (D): 0.591 -0.235 0.892 2.903 -0.013 0.096 RESID 25 (Q): -1.427 -0.087 1.284 -0.218 0.327 0.806 RESID 26 (T): 11.400 0.608 0.556 2.881 -0.829 0.183 RESID 27 (I): 10.413 -0.113 0.466 0.776 0.856 1.322 RESID 28 (L): -0.277 -0.091 -1.811 1.066 0.592 0.364 RESID 29 (L): 3.174 0.368 -2.142 -0.323 0.920 0.105 RESID 30 (A): 6.048 0.317 0.727 -1.897 -1.687 0.465 RESID 31 (L): 4.833 0.615 ----- 1.398 -0.519 0.372 RESID 32 (T): ----- 0.308 -1.488 -1.569 0.206 -0.128 RESID 33 (A): 2.840 0.629 -0.279 0.067 0.069 -0.409 RESID 34 (D): -0.990 -0.064 0.948 -0.229 1.307 0.112 RESID 35 (L): 1.002 0.354 -1.440 0.774 2.021 0.128 RESID 36 (Q): 5.469 -0.207 -1.737 1.467 -0.411 0.904 RESID 37 (I): 3.020 -0.017 0.328 0.114 -0.035 0.715 RESID 38 (D): 2.578 0.265 0.695 -0.289 -0.210 0.720 RESID 39 (G): 0.889 ----- -1.218 0.895 ----- 0.254 RESID 40 (C): -3.609 0.278 ----- -3.175 0.309 -0.346 RESID 41 (D): -1.627 -0.117 ----- 0.017 0.174 0.068 RESID 42 (Q): -1.226 0.293 ----- -0.459 1.867 -0.190 RESID 43 (P): ----- -0.207 ----- 0.297 -0.370 ----- RESID 44 (G): 0.120 ----- ----- 2.136 ----- 0.073 RESID 45 (P): ----- 0.174 ----- 0.010 1.238 ----- RESID 46 (D): 0.178 0.375 -0.975 -0.027 2.724 0.268 RESID 47 (N): -3.455 0.118 -2.098 1.069 3.175 0.346 RESID 48 (I): 1.143 1.312 ----- -3.796 2.029 0.173 RESID 49 (P): ----- 0.186 ----- -0.578 1.473 ----- RESID 50 (D): 0.573 -0.016 -0.038 -2.011 -1.017 -0.422 RESID 51 (C): -2.576 0.164 0.550 -2.342 2.822 -1.378 RESID 52 (D): -8.665 0.461 2.168 -2.643 1.313 -0.610 RESID 53 (C): -0.133 -0.233 1.453 4.304 2.797 -0.166 RESID 54 (T): -4.381 -0.245 -2.437 -3.208 -0.282 0.491 RESID 55 (S): -4.618 -0.038 -1.816 -1.094 2.851 -0.481 RESID 56 (G): -5.366 ----- -0.283 2.712 ----- -0.231 RESID 57 (C): 5.961 0.090 -2.018 -2.844 2.140 1.060 RESID 58 (Y): -0.647 0.703 -1.335 -0.236 3.063 0.535 RESID 59 (Y): -4.573 -0.484 -0.833 -1.146 0.857 0.102 RESID 60 (S): -0.787 0.028 -0.471 -3.363 0.088 -0.771 RESID 61 (R): 3.243 -0.201 2.084 1.488 -0.842 0.734 RESID 62 (S): 1.917 -0.317 2.136 0.370 -2.170 0.717 RESID 63 (L): 0.579 -0.239 -0.863 0.571 -0.448 0.350 RESID 64 (D): 4.904 0.154 -0.238 -0.993 0.110 0.439 RESID 65 (R): -1.504 0.151 -1.313 -0.530 1.630 -0.263 RESID 66 (Y): -0.914 0.069 -0.287 -2.568 2.724 -0.588 RESID 67 (I): -1.157 -0.181 ----- 0.650 -0.059 0.016 RESID 68 (P): ----- -0.179 ----- 0.098 1.685 ----- RESID 69 (V): 4.433 0.156 -2.498 1.771 0.400 0.202 RESID 70 (E): 5.742 -0.237 0.736 0.379 0.398 -0.205 RESID 71 (C): -3.609 0.051 0.494 1.313 0.216 -0.725 RESID 72 (E): 0.463 0.037 0.436 0.328 1.405 -0.201 RESID 73 (A): 0.749 0.400 0.391 0.228 0.314 0.412 RESID 74 (H): -3.582 0.061 -1.086 -0.542 -0.535 0.072 RESID 75 (D): 0.638 0.229 ----- 0.367 0.997 0.153 RESID 76 (W): -0.734 0.571 ----- -1.750 1.434 0.536 RESID 77 (Y): 1.841 ----- ----- 1.784 -8.645 0.821 RESID 78 (P): ----- -0.293 ----- -0.660 -0.780 ----- RESID 79 (V): -1.893 -0.672 0.459 2.361 -0.391 -0.586 RESID 80 (E): -4.390 -0.059 0.217 -0.031 0.565 -0.486 RESID 81 (E): -0.179 0.239 -0.308 0.113 0.850 0.140 RESID 82 (T): -2.886 0.283 ----- -0.413 3.634 0.582 RESID 83 (Q): -2.772 0.494 ----- 0.073 1.664 0.122 RESID 86 (P): ----- 0.426 ----- -0.150 0.245 ----- RESID 87 (K): 2.313 -0.019 0.042 0.522 -0.181 0.541 RESID 88 (H): -2.527 0.358 -1.830 -0.531 -3.604 0.199 RESID 89 (I): 0.403 -0.406 0.614 0.638 0.208 -0.082 RESID 90 (Q): -1.449 0.546 ----- -0.426 0.130 -0.362 RESID 91 (Y): 0.686 0.317 1.001 -0.692 -1.294 -0.420 RESID 92 (N): -3.308 0.152 -1.432 1.387 1.378 0.009 RESID 93 (L): -1.511 0.222 2.277 0.560 0.801 -0.209 RESID 94 (L): 0.076 -0.057 -0.338 -0.254 1.050 0.410 RESID 95 (I): -3.531 0.499 0.390 0.569 1.371 0.940 RESID 96 (G): 0.881 ----- -0.688 0.419 ----- 0.173 RESID 97 (E): -6.511 0.863 -0.389 -0.882 1.192 -0.258 RESID 98 (G): 0.350 ----- ----- 1.306 ----- 0.209 RESID 99 (P): ----- -0.217 ----- 0.008 -0.486 ----- RESID 100 (C): 3.773 -0.172 -0.774 1.770 -0.879 -0.082 RESID 101 (V): 1.618 0.324 ----- 0.259 -1.784 0.537 RESID 103 (G): ----- ----- 0.687 0.292 ----- ----- RESID 104 (D): -1.004 0.353 0.582 -1.009 0.172 0.249 RESID 105 (A): 1.775 -0.170 -2.545 0.565 -0.264 -0.351 RESID 106 (G): -1.003 ----- -0.593 0.659 ----- 0.890 RESID 107 (G): -5.943 ----- -0.553 1.278 ----- -0.072 RESID 108 (K): -3.150 0.167 -0.856 2.330 3.202 0.143 RESID 109 (L): -9.264 -0.331 0.396 -0.504 -0.159 -1.035 RESID 110 (L): -1.201 0.635 0.377 0.819 0.467 0.339 RESID 111 (C): -0.775 0.456 1.478 0.666 1.800 -0.014 RESID 112 (R): -3.786 0.059 -0.484 1.116 0.434 -0.303 RESID 113 (H): 7.295 -0.152 -0.236 2.914 0.584 3.384 RESID 114 (G): 2.279 ----- -3.449 0.822 ----- 0.177 RESID 115 (V): -1.100 0.463 -2.331 -2.495 0.022 0.044 RESID 116 (I): -5.130 0.010 0.795 1.418 2.256 -0.531 RESID 117 (G): -1.670 ----- -0.192 0.459 ----- 0.295 RESID 118 (I): -6.205 -0.032 1.341 1.113 1.349 -0.344 RESID 119 (I): 3.611 0.370 0.850 2.494 2.994 1.404 RESID 120 (T): -1.606 0.424 -2.483 0.526 0.752 1.381 RESID 121 (A): 2.758 0.322 -0.804 0.138 3.036 0.870 RESID 122 (G): -2.457 ----- -0.980 0.840 ----- -0.584 RESID 123 (G): 0.890 ----- 1.150 -0.272 ----- -0.148 RESID 124 (D): -0.003 0.202 -1.205 0.829 -0.404 1.141 RESID 125 (G): -4.132 ----- 1.462 0.302 ----- -0.268 RESID 126 (H): -1.295 0.245 -1.254 -0.571 -0.516 0.188 RESID 127 (V): -4.098 -0.113 -3.360 0.474 0.772 -0.109 RESID 128 (A): -4.091 0.405 -0.180 -1.551 0.698 -0.103 RESID 129 (F): 3.101 0.139 0.445 -2.013 -2.388 1.440 RESID 130 (T): 2.282 -0.015 -1.563 1.171 1.129 0.005 RESID 131 (D): -1.757 0.342 -0.738 -2.160 0.980 0.333 RESID 132 (L): -4.029 -0.338 1.829 -0.375 0.089 0.678 RESID 133 (R): -1.438 -0.234 1.643 1.384 -0.663 1.048 RESID 134 (P): ----- 0.007 -0.870 0.343 -0.139 ----- RESID 135 (Y): -2.176 -0.014 0.511 -1.577 1.760 -0.551 RESID 136 (N): 3.710 -0.166 0.484 2.501 -2.240 -0.165 RESID 137 (I): 3.313 -0.144 -0.096 0.890 3.385 -0.679 RESID 138 (K): 2.926 -0.033 -0.175 -2.624 1.010 0.146 RESID 139 (A): 4.933 0.071 1.339 0.181 -0.194 0.177 RESID 140 (T): -0.474 -0.045 1.615 0.419 0.247 0.308 RESID 141 (S): 0.471 -0.507 -0.629 0.953 -0.597 -0.102 DATA CS_STAT_INFO N RMS: 4.165 ppm Count: 123 Average Difference: 0.453 +/- 4.157 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 149 Average Difference: -0.077 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 1.324 ppm Count: 113 Average Difference: 0.185 +/- 1.317 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 137 Average Difference: -0.062 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 1.690 ppm Count: 124 Average Difference: -0.431 +/- 1.641 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 125 Average Difference: -0.148 +/- 0.663 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.547 -0.187 RESID 2 (P): C 178.185 178.185 176.920 1.265 RESID 2 (P): CA 65.722 65.722 63.565 2.157 RESID 2 (P): CB 33.078 33.078 32.023 1.055 RESID 3 (S): N 112.403 112.403 115.876 -3.473 RESID 3 (S): HA 3.136 3.136 4.507 -1.371 RESID 3 (S): C 172.101 172.101 173.861 -1.760 RESID 3 (S): CA 57.421 57.421 57.902 -0.481 RESID 3 (S): CB 62.812 62.812 63.226 -0.414 RESID 3 (S): H 8.494 8.494 7.825 0.669 RESID 4 (D): N 119.024 119.024 126.677 -7.653 RESID 4 (D): HA 4.438 4.438 4.925 -0.487 RESID 4 (D): C 177.371 177.371 176.322 1.049 RESID 4 (D): CA 54.800 54.800 53.531 1.269 RESID 4 (D): CB 41.495 41.495 41.807 -0.312 RESID 4 (D): H 6.841 6.841 8.478 -1.637 RESID 5 (L): N 129.426 129.426 119.798 9.628 RESID 5 (L): HA 4.526 4.526 4.080 0.446 RESID 5 (L): C 176.246 176.246 177.876 -1.630 RESID 5 (L): CA 54.010 54.010 57.297 -3.287 RESID 5 (L): CB 40.690 40.690 42.146 -1.456 RESID 5 (L): H 8.781 8.781 8.074 0.707 RESID 6 (F): HA 4.842 4.842 4.066 0.776 RESID 6 (F): C 174.584 174.584 174.377 0.207 RESID 6 (F): CA 56.782 56.782 60.877 -4.095 RESID 6 (F): CB 39.576 39.576 38.437 1.139 RESID 7 (V): N 118.923 118.923 116.302 2.621 RESID 7 (V): HA 4.528 4.528 4.259 0.269 RESID 7 (V): C 173.989 173.989 173.908 0.081 RESID 7 (V): CA 61.571 61.571 60.646 0.925 RESID 7 (V): CB 34.826 34.826 34.565 0.261 RESID 7 (V): H 8.586 8.586 8.169 0.417 RESID 8 (H): N 132.990 132.990 121.870 11.120 RESID 8 (H): HA 5.997 5.997 5.544 0.453 RESID 8 (H): C 174.184 174.184 175.638 -1.454 RESID 8 (H): CA 53.113 53.113 53.175 -0.062 RESID 8 (H): CB 33.889 33.889 28.553 5.336 RESID 8 (H): H 10.809 10.809 8.249 2.560 RESID 9 (T): N 118.112 118.112 117.022 1.090 RESID 9 (T): HA 5.343 5.343 4.494 0.849 RESID 9 (T): C 175.788 175.788 175.097 0.691 RESID 9 (T): CA 59.768 59.768 63.126 -3.358 RESID 9 (T): CB 70.673 70.673 68.833 1.840 RESID 9 (T): H 9.512 9.512 8.267 1.245 RESID 10 (E): N 117.927 117.927 124.313 -6.386 RESID 10 (E): HA 4.096 4.096 3.846 0.250 RESID 10 (E): C 176.321 176.321 176.228 0.093 RESID 10 (E): CA 59.900 59.900 59.513 0.387 RESID 10 (E): CB 29.983 29.983 27.780 2.203 RESID 10 (E): H 8.812 8.812 8.990 -0.178 RESID 11 (Q): N 110.877 110.877 119.806 -8.929 RESID 11 (Q): HA 4.621 4.621 4.736 -0.115 RESID 11 (Q): C 175.391 175.391 173.610 1.781 RESID 11 (Q): CA 56.071 56.071 55.164 0.907 RESID 11 (Q): CB 31.963 31.963 31.652 0.311 RESID 11 (Q): H 7.797 7.797 8.360 -0.563 RESID 12 (A): N 122.143 122.143 123.152 -1.009 RESID 12 (A): HA 5.049 5.049 5.328 -0.279 RESID 12 (A): C 174.293 174.293 175.476 -1.183 RESID 12 (A): CA 51.943 51.943 49.992 1.951 RESID 12 (A): CB 23.177 23.177 21.327 1.850 RESID 12 (A): H 7.814 7.814 8.152 -0.338 RESID 13 (I): N 119.589 119.589 125.110 -5.521 RESID 13 (I): HA 5.399 5.399 4.712 0.687 RESID 13 (I): C 174.295 174.295 175.260 -0.965 RESID 13 (I): CA 60.102 60.102 59.580 0.522 RESID 13 (I): CB 41.080 41.080 38.132 2.948 RESID 13 (I): H 9.206 9.206 8.343 0.863 RESID 14 (Y): N 127.337 127.337 130.145 -2.808 RESID 14 (Y): HA 4.853 4.853 5.092 -0.239 RESID 14 (Y): C 172.793 172.793 175.186 -2.393 RESID 14 (Y): CA 56.784 56.784 57.225 -0.441 RESID 14 (Y): CB 39.797 39.797 39.459 0.339 RESID 14 (Y): H 9.794 9.794 9.388 0.406 RESID 15 (K): HA 4.372 4.372 4.444 -0.072 RESID 15 (K): CA 55.924 55.924 54.865 1.059 RESID 15 (K): CB 33.563 33.563 35.759 -2.196 RESID 15 (K): H 7.550 7.550 8.205 -0.655 RESID 16 (N): N 107.943 107.943 119.635 -11.692 RESID 16 (N): HA 5.098 5.098 4.999 0.099 RESID 16 (N): C 176.475 176.475 176.850 -0.375 RESID 16 (N): CA 54.072 54.072 53.135 0.937 RESID 16 (N): CB 38.619 38.619 38.285 0.334 RESID 16 (N): H 8.156 8.156 8.717 -0.561 RESID 17 (A): N 127.319 127.319 128.573 -1.254 RESID 17 (A): HA 3.608 3.608 4.316 -0.708 RESID 17 (A): C 180.081 180.081 178.483 1.598 RESID 17 (A): CA 54.282 54.282 54.265 0.017 RESID 17 (A): CB 17.646 17.646 18.693 -1.047 RESID 17 (A): H 7.573 7.573 8.186 -0.613 RESID 18 (H): N 108.625 108.625 115.496 -6.871 RESID 18 (H): HA 4.504 4.504 4.360 0.144 RESID 18 (H): C 174.182 174.182 175.903 -1.721 RESID 18 (H): CA 57.782 57.782 57.998 -0.216 RESID 18 (H): CB 26.798 26.798 29.848 -3.050 RESID 18 (H): H 8.118 8.118 8.039 0.079 RESID 19 (L): N 117.682 117.682 116.779 0.903 RESID 19 (L): HA 4.444 4.444 4.633 -0.189 RESID 19 (L): C 175.795 175.795 176.369 -0.574 RESID 19 (L): CA 53.309 53.309 54.398 -1.089 RESID 19 (L): CB 42.366 42.366 42.670 -0.304 RESID 19 (L): H 6.677 6.677 7.699 -1.022 RESID 20 (T): N 116.187 116.187 108.215 7.972 RESID 20 (T): HA 4.700 4.700 4.407 0.293 RESID 20 (T): C 171.105 171.105 174.656 -3.551 RESID 20 (T): CA 58.570 58.570 62.154 -3.584 RESID 20 (T): CB 69.724 69.724 70.928 -1.204 RESID 20 (T): H 7.399 7.399 7.223 0.176 RESID 21 (T): N 114.194 114.194 120.861 -6.667 RESID 21 (T): HA 5.124 5.124 3.999 1.125 RESID 21 (T): CA 58.991 58.991 61.821 -2.829 RESID 21 (T): CB 71.564 71.564 68.759 2.805 RESID 21 (T): H 8.410 8.410 8.036 0.374 RESID 22 (P): HA 4.432 4.432 4.517 -0.085 RESID 22 (P): C 175.895 175.895 176.812 -0.917 RESID 22 (P): CA 63.390 63.390 62.480 0.910 RESID 22 (P): CB 32.203 32.203 32.287 -0.084 RESID 23 (N): N 119.233 119.233 117.900 1.333 RESID 23 (N): HA 5.032 5.032 4.514 0.518 RESID 23 (N): C 175.963 175.963 175.060 0.903 RESID 23 (N): CA 52.452 52.452 53.706 -1.254 RESID 23 (N): CB 41.420 41.420 38.681 2.739 RESID 23 (N): H 9.227 9.227 8.484 0.743 RESID 24 (D): N 119.074 119.074 118.541 0.533 RESID 24 (D): HA 4.417 4.417 4.638 -0.221 RESID 24 (D): C 176.983 176.983 176.068 0.915 RESID 24 (D): CA 56.942 56.942 54.322 2.620 RESID 24 (D): CB 40.266 40.266 40.631 -0.365 RESID 24 (D): H 8.649 8.649 8.578 0.071 RESID 25 (Q): N 116.580 116.580 117.387 -0.807 RESID 25 (Q): HA 4.425 4.425 4.434 -0.009 RESID 25 (Q): C 177.373 177.373 175.574 1.799 RESID 25 (Q): CA 55.419 55.419 55.674 -0.255 RESID 25 (Q): CB 28.933 28.933 28.816 0.117 RESID 25 (Q): H 9.028 9.028 8.328 0.700 RESID 26 (T): N 122.196 122.196 110.011 12.185 RESID 26 (T): HA 4.779 4.779 4.367 0.412 RESID 26 (T): C 174.583 174.583 174.272 0.311 RESID 26 (T): CA 65.218 65.218 61.477 3.740 RESID 26 (T): CB 68.963 68.963 69.987 -1.024 RESID 26 (T): H 7.692 7.692 7.455 0.237 RESID 27 (I): N 129.367 129.367 118.422 10.945 RESID 27 (I): HA 4.112 4.112 4.294 -0.182 RESID 27 (I): C 175.734 175.734 175.098 0.636 RESID 27 (I): CA 62.558 62.558 62.034 0.524 RESID 27 (I): CB 40.357 40.357 39.588 0.769 RESID 27 (I): H 9.785 9.785 8.144 1.641 RESID 28 (L): N 120.773 120.773 121.200 -0.427 RESID 28 (L): HA 4.506 4.506 4.692 -0.186 RESID 28 (L): C 173.083 173.083 174.824 -1.741 RESID 28 (L): CA 55.337 55.337 54.363 0.974 RESID 28 (L): CB 45.942 45.942 44.382 1.560 RESID 28 (L): H 7.814 7.814 7.662 0.152 RESID 29 (L): N 128.285 128.285 122.898 5.387 RESID 29 (L): HA 4.798 4.798 4.763 0.035 RESID 29 (L): C 174.589 174.589 175.399 -0.810 RESID 29 (L): CA 54.133 54.133 53.884 0.249 RESID 29 (L): CB 43.909 43.909 44.978 -1.069 RESID 29 (L): H 8.653 8.653 8.161 0.492 RESID 30 (A): N 132.532 132.532 125.476 7.056 RESID 30 (A): HA 4.995 4.995 4.924 0.071 RESID 30 (A): C 177.994 177.994 177.742 0.252 RESID 30 (A): CA 49.621 49.621 50.414 -0.793 RESID 30 (A): CB 18.022 18.022 18.973 -0.951 RESID 30 (A): H 9.179 9.179 8.897 0.282 RESID 31 (L): N 126.651 126.651 121.675 4.976 RESID 31 (L): HA 4.619 4.619 4.021 0.598 RESID 31 (L): CA 59.032 59.032 57.803 1.229 RESID 31 (L): CB 41.356 41.356 40.958 0.398 RESID 31 (L): H 8.828 8.828 8.451 0.377 RESID 32 (T): HA 4.283 4.283 4.035 0.248 RESID 32 (T): C 173.341 173.341 175.033 -1.692 RESID 32 (T): CA 63.443 63.443 64.768 -1.325 RESID 32 (T): CB 68.639 68.639 67.966 0.673 RESID 32 (T): H 8.105 8.105 8.080 0.025 RESID 33 (A): N 122.960 122.960 120.079 2.881 RESID 33 (A): HA 5.301 5.301 4.721 0.580 RESID 33 (A): C 175.467 175.467 176.242 -0.775 RESID 33 (A): CA 50.782 50.782 50.614 0.168 RESID 33 (A): CB 20.256 20.256 20.085 0.171 RESID 33 (A): H 7.328 7.328 7.861 -0.533 RESID 34 (D): N 115.713 115.713 116.228 -0.515 RESID 34 (D): HA 4.194 4.194 4.240 -0.046 RESID 34 (D): C 175.750 175.750 174.539 1.211 RESID 34 (D): CA 55.269 55.269 55.454 -0.185 RESID 34 (D): CB 40.525 40.525 39.235 1.290 RESID 34 (D): H 7.927 7.927 8.108 -0.181 RESID 35 (L): N 119.485 119.485 118.389 1.096 RESID 35 (L): HA 5.102 5.102 5.005 0.097 RESID 35 (L): C 173.060 173.060 174.148 -1.088 RESID 35 (L): CA 54.268 54.268 53.550 0.718 RESID 35 (L): CB 47.326 47.326 46.668 0.658 RESID 35 (L): H 7.820 7.820 7.367 0.453 RESID 36 (Q): N 127.748 127.748 120.493 7.255 RESID 36 (Q): HA 4.790 4.790 4.743 0.047 RESID 36 (Q): C 173.161 173.161 173.658 -0.497 RESID 36 (Q): CA 55.286 55.286 53.586 1.700 RESID 36 (Q): CB 32.594 32.594 32.908 -0.314 RESID 36 (Q): H 9.050 9.050 8.808 0.242 RESID 37 (I): N 125.606 125.606 120.908 4.698 RESID 37 (I): HA 4.807 4.807 4.740 0.067 RESID 37 (I): C 174.921 174.921 174.588 0.333 RESID 37 (I): CA 59.869 59.869 59.681 0.188 RESID 37 (I): CB 39.750 39.750 40.250 -0.500 RESID 37 (I): H 8.828 8.828 8.089 0.739 RESID 38 (D): N 128.163 128.163 124.599 3.564 RESID 38 (D): HA 5.259 5.259 4.935 0.324 RESID 38 (D): C 176.122 176.122 174.923 1.199 RESID 38 (D): CA 52.316 52.316 51.898 0.418 RESID 38 (D): CB 43.251 43.251 45.172 -1.921 RESID 38 (D): H 9.226 9.226 8.160 1.066 RESID 39 (G): N 107.273 107.273 106.433 0.840 RESID 39 (G): C 171.808 171.808 172.933 -1.125 RESID 39 (G): CA 45.108 45.108 44.409 0.699 RESID 39 (G): H 8.682 8.682 8.464 0.218 RESID 40 (C): N 114.602 114.602 118.633 -4.031 RESID 40 (C): HA 4.832 4.832 4.528 0.304 RESID 40 (C): CA 55.517 55.517 58.740 -3.223 RESID 40 (C): CB 30.872 30.872 30.710 0.162 RESID 40 (C): H 7.784 7.784 8.098 -0.314 RESID 41 (D): N 121.388 121.388 123.617 -2.229 RESID 41 (D): HA 4.618 4.618 4.718 -0.100 RESID 41 (D): CA 54.808 54.808 54.468 0.340 RESID 41 (D): CB 41.299 41.299 40.952 0.347 RESID 41 (D): H 8.496 8.496 8.451 0.045 RESID 42 (Q): N 118.506 118.506 119.412 -0.906 RESID 42 (Q): HA 4.900 4.900 4.536 0.364 RESID 42 (Q): CA 52.529 52.529 52.842 -0.313 RESID 42 (Q): CB 30.580 30.580 28.672 1.908 RESID 42 (Q): H 7.592 7.592 7.726 -0.134 RESID 43 (P): HA 4.438 4.438 4.473 -0.035 RESID 43 (P): CA 63.283 63.283 62.751 0.533 RESID 43 (P): CB 32.178 32.178 32.519 -0.341 RESID 44 (G): N 109.062 109.062 110.389 -1.327 RESID 44 (G): CA 45.265 45.265 43.609 1.656 RESID 44 (G): H 8.249 8.249 8.079 0.170 RESID 45 (P): HA 4.535 4.535 4.376 0.159 RESID 45 (P): CA 63.511 63.511 63.490 0.021 RESID 45 (P): CB 33.193 33.193 31.908 1.285 RESID 46 (D): N 121.254 121.254 121.349 -0.095 RESID 46 (D): HA 4.784 4.784 4.418 0.366 RESID 46 (D): C 174.555 174.555 174.987 -0.432 RESID 46 (D): CA 55.268 55.268 55.695 -0.427 RESID 46 (D): CB 43.360 43.360 39.993 3.367 RESID 46 (D): H 8.533 8.533 8.213 0.320 RESID 47 (N): N 118.452 118.452 120.586 -2.134 RESID 47 (N): HA 4.912 4.912 4.875 0.037 RESID 47 (N): C 172.394 172.394 174.297 -1.903 RESID 47 (N): CA 52.877 52.877 52.013 0.864 RESID 47 (N): CB 42.185 42.185 40.611 1.574 RESID 47 (N): H 8.668 8.668 8.123 0.545 RESID 48 (I): N 126.910 126.910 124.934 1.976 RESID 48 (I): HA 5.269 5.269 3.978 1.291 RESID 48 (I): CA 57.457 57.457 61.168 -3.711 RESID 48 (I): CB 39.411 39.411 37.459 1.952 RESID 48 (I): H 8.377 8.377 8.341 0.036 RESID 49 (P): HA 4.571 4.571 4.463 0.108 RESID 49 (P): CA 62.019 62.019 62.525 -0.506 RESID 49 (P): CB 34.068 34.068 32.624 1.444 RESID 50 (D): N 117.512 117.512 117.072 0.440 RESID 50 (D): HA 4.847 4.847 4.882 -0.035 RESID 50 (D): C 175.105 175.105 175.457 -0.352 RESID 50 (D): CA 52.186 52.186 53.828 -1.641 RESID 50 (D): CB 40.206 40.206 40.718 -0.512 RESID 50 (D): H 7.928 7.928 8.652 -0.724 RESID 51 (C): N 117.841 117.841 119.217 -1.376 RESID 51 (C): HA 4.645 4.645 4.765 -0.120 RESID 51 (C): C 173.952 173.952 173.313 0.639 RESID 51 (C): CA 57.079 57.079 58.452 -1.373 RESID 51 (C): CB 31.834 31.834 30.090 1.744 RESID 51 (C): H 6.998 6.998 7.998 -1.000 RESID 52 (D): N 113.831 113.831 124.124 -10.293 RESID 52 (D): HA 4.790 4.790 4.718 0.072 RESID 52 (D): C 177.522 177.522 175.405 2.117 RESID 52 (D): CA 52.266 52.266 52.266 0.000 RESID 52 (D): CB 41.108 41.108 38.693 2.415 RESID 52 (D): H 7.839 7.839 8.502 -0.663 RESID 53 (C): N 120.924 120.924 119.913 1.011 RESID 53 (C): HA 4.176 4.176 4.249 -0.073 RESID 53 (C): C 177.320 177.320 176.316 1.004 RESID 53 (C): CA 62.456 62.456 59.717 2.739 RESID 53 (C): CB 31.077 31.077 27.712 3.365 RESID 53 (C): H 8.180 8.180 8.446 -0.266 RESID 54 (T): N 108.381 108.381 112.827 -4.446 RESID 54 (T): HA 4.168 4.168 4.320 -0.152 RESID 54 (T): C 172.044 172.044 174.931 -2.887 RESID 54 (T): CA 60.645 60.645 63.541 -2.896 RESID 54 (T): CB 69.425 69.425 69.487 -0.062 RESID 54 (T): H 8.728 8.728 8.112 0.616 RESID 55 (S): N 114.465 114.465 120.482 -6.017 RESID 55 (S): HA 4.906 4.906 4.491 0.415 RESID 55 (S): C 172.897 172.897 174.631 -1.734 RESID 55 (S): CA 56.279 56.279 58.348 -2.069 RESID 55 (S): CB 66.156 66.156 63.211 2.946 RESID 55 (S): H 7.433 7.433 8.090 -0.657 RESID 56 (G): N 106.492 106.492 112.813 -6.321 RESID 56 (G): C 172.400 172.400 172.341 0.059 RESID 56 (G): CA 46.778 46.778 44.204 2.574 RESID 56 (G): H 8.431 8.431 8.374 0.057 RESID 57 (C): N 123.907 123.907 117.272 6.635 RESID 57 (C): HA 5.755 5.755 5.699 0.056 RESID 57 (C): C 171.012 171.012 173.076 -2.064 RESID 57 (C): CA 54.317 54.317 56.816 -2.498 RESID 57 (C): CB 32.040 32.040 30.520 1.520 RESID 57 (C): H 9.782 9.782 8.644 1.138 RESID 58 (Y): N 121.251 121.251 122.106 -0.855 RESID 58 (Y): HA 6.413 6.413 5.672 0.741 RESID 58 (Y): C 172.177 172.177 173.534 -1.357 RESID 58 (Y): CA 54.179 54.179 54.299 -0.120 RESID 58 (Y): CB 44.751 44.751 41.707 3.044 RESID 58 (Y): H 9.324 9.324 8.939 0.385 RESID 59 (Y): N 119.921 119.921 125.322 -5.401 RESID 59 (Y): HA 3.155 3.155 3.545 -0.390 RESID 59 (Y): C 173.490 173.490 174.236 -0.746 RESID 59 (Y): CA 56.439 56.439 57.364 -0.925 RESID 59 (Y): CB 38.280 38.280 37.321 0.959 RESID 59 (Y): H 7.851 7.851 7.638 0.213 RESID 60 (S): N 122.333 122.333 122.175 0.158 RESID 60 (S): HA 4.286 4.286 4.456 -0.170 RESID 60 (S): C 174.282 174.282 175.146 -0.864 RESID 60 (S): CA 54.201 54.201 56.971 -2.770 RESID 60 (S): CB 63.429 63.429 63.718 -0.289 RESID 60 (S): H 7.184 7.184 7.986 -0.802 RESID 61 (R): N 131.876 131.876 129.766 2.110 RESID 61 (R): HA 3.755 3.755 4.286 -0.531 RESID 61 (R): C 179.454 179.454 177.408 2.046 RESID 61 (R): CA 58.733 58.733 58.360 0.373 RESID 61 (R): CB 29.216 29.216 30.630 -1.414 RESID 61 (R): H 9.058 9.058 9.533 -0.475 RESID 62 (S): N 115.806 115.806 114.589 1.217 RESID 62 (S): HA 4.021 4.021 4.297 -0.276 RESID 62 (S): C 177.405 177.405 175.280 2.125 RESID 62 (S): CA 60.787 60.787 61.026 -0.239 RESID 62 (S): CB 60.994 60.994 63.355 -2.361 RESID 62 (S): H 8.933 8.933 8.459 0.474 RESID 63 (L): N 120.142 120.142 119.501 0.641 RESID 63 (L): HA 4.315 4.315 4.566 -0.251 RESID 63 (L): C 175.462 175.462 176.389 -0.927 RESID 63 (L): CA 54.589 54.589 53.882 0.707 RESID 63 (L): CB 41.583 41.583 41.794 -0.211 RESID 63 (L): H 7.372 7.372 7.121 0.251 RESID 64 (D): N 124.723 124.723 119.502 5.221 RESID 64 (D): HA 4.308 4.308 4.216 0.092 RESID 64 (D): C 174.405 174.405 174.427 -0.022 RESID 64 (D): CA 54.269 54.269 55.169 -0.900 RESID 64 (D): CB 39.892 39.892 39.994 -0.102 RESID 64 (D): H 8.122 8.122 7.762 0.360 RESID 65 (R): N 111.932 111.932 113.264 -1.332 RESID 65 (R): HA 4.648 4.648 4.017 0.631 RESID 65 (R): C 172.842 172.842 173.864 -1.022 RESID 65 (R): CA 54.327 54.327 54.458 -0.131 RESID 65 (R): CB 33.013 33.013 31.358 1.655 RESID 65 (R): H 7.434 7.434 7.538 -0.104 RESID 66 (Y): N 121.286 121.286 121.900 -0.614 RESID 66 (Y): HA 4.821 4.821 4.619 0.202 RESID 66 (Y): C 176.123 176.123 176.371 -0.248 RESID 66 (Y): CA 56.752 56.752 59.276 -2.524 RESID 66 (Y): CB 41.877 41.877 39.150 2.727 RESID 66 (Y): H 8.068 8.068 8.450 -0.382 RESID 67 (I): N 119.080 119.080 119.595 -0.515 RESID 67 (I): HA 4.620 4.620 4.806 -0.186 RESID 67 (I): CA 57.840 57.840 57.196 0.644 RESID 67 (I): CB 41.191 41.191 41.506 -0.315 RESID 67 (I): H 8.640 8.640 8.619 0.021 RESID 68 (P): HA 4.772 4.772 4.997 -0.225 RESID 68 (P): CA 62.709 62.709 62.742 -0.033 RESID 68 (P): CB 32.923 32.923 31.314 1.609 RESID 69 (V): N 120.668 120.668 117.089 3.579 RESID 69 (V): HA 4.764 4.764 4.638 0.126 RESID 69 (V): C 171.299 171.299 173.870 -2.571 RESID 69 (V): CA 60.758 60.758 59.301 1.457 RESID 69 (V): CB 36.158 36.158 36.030 0.128 RESID 69 (V): H 8.866 8.866 8.713 0.153 RESID 70 (E): N 127.352 127.352 121.366 5.986 RESID 70 (E): HA 4.694 4.694 4.656 0.038 RESID 70 (E): C 176.084 176.084 175.498 0.586 RESID 70 (E): CA 55.438 55.438 54.940 0.498 RESID 70 (E): CB 31.941 31.941 31.427 0.514 RESID 70 (E): H 8.303 8.303 8.625 -0.322 RESID 71 (C): N 118.985 118.985 123.227 -4.242 RESID 71 (C): HA 5.283 5.283 5.287 -0.004 RESID 71 (C): C 173.987 173.987 173.764 0.223 RESID 71 (C): CA 56.927 56.927 55.868 1.059 RESID 71 (C): CB 32.056 32.056 32.051 0.005 RESID 71 (C): H 8.044 8.044 8.294 -0.250 RESID 72 (E): N 119.188 119.188 118.470 0.718 RESID 72 (E): HA 4.550 4.550 4.516 0.034 RESID 72 (E): C 175.540 175.540 175.402 0.138 RESID 72 (E): CA 54.422 54.422 54.332 0.090 RESID 72 (E): CB 32.723 32.723 30.741 1.982 RESID 72 (E): H 8.651 8.651 8.518 0.133 RESID 73 (A): N 128.127 128.127 128.801 -0.674 RESID 73 (A): HA 4.894 4.894 4.486 0.408 RESID 73 (A): C 177.065 177.065 176.377 0.688 RESID 73 (A): CA 51.934 51.934 51.716 0.218 RESID 73 (A): CB 19.744 19.744 18.814 0.930 RESID 73 (A): H 8.825 8.825 8.680 0.145 RESID 74 (H): N 120.049 120.049 125.437 -5.388 RESID 74 (H): HA 4.730 4.730 4.428 0.302 RESID 74 (H): C 173.973 173.973 175.487 -1.514 RESID 74 (H): CA 54.940 54.940 55.528 -0.588 RESID 74 (H): CB 32.641 32.641 32.198 0.443 RESID 74 (H): H 8.813 8.813 8.810 0.003 RESID 75 (D): N 125.469 125.469 125.188 0.281 RESID 75 (D): HA 4.619 4.619 4.391 0.228 RESID 75 (D): CA 57.576 57.576 57.230 0.346 RESID 75 (D): CB 42.215 42.215 41.490 0.724 RESID 75 (D): H 8.951 8.951 8.762 0.189 RESID 76 (W): N 113.768 113.768 113.163 0.605 RESID 76 (W): HA 5.455 5.455 5.110 0.345 RESID 76 (W): CA 54.833 54.833 55.630 -0.797 RESID 76 (W): CB 31.701 31.701 31.142 0.559 RESID 76 (W): H 7.574 7.574 6.842 0.732 RESID 77 (Y): N 122.650 122.650 118.599 4.051 RESID 77 (Y): CA 57.248 57.248 56.981 0.267 RESID 77 (Y): CB 33.700 33.700 41.006 -7.306 RESID 77 (Y): H 8.981 8.981 8.074 0.907 RESID 78 (P): HA 4.493 4.493 4.761 -0.268 RESID 78 (P): CA 62.242 62.242 62.729 -0.487 RESID 78 (P): CB 31.237 31.237 32.025 -0.788 RESID 79 (V): N 123.871 123.871 124.727 -0.856 RESID 79 (V): HA 3.953 3.953 4.405 -0.452 RESID 79 (V): C 174.991 174.991 174.347 0.644 RESID 79 (V): CA 61.545 61.545 59.433 2.112 RESID 79 (V): CB 33.090 33.090 34.977 -1.887 RESID 79 (V): H 8.512 8.512 9.030 -0.518 RESID 80 (E): N 124.050 124.050 128.430 -4.380 RESID 80 (E): HA 4.072 4.072 4.210 -0.138 RESID 80 (E): C 175.607 175.607 175.348 0.259 RESID 80 (E): CA 56.291 56.291 56.874 -0.583 RESID 80 (E): CB 30.272 30.272 30.202 0.070 RESID 80 (E): H 8.068 8.068 8.566 -0.498 RESID 81 (E): N 120.701 120.701 120.561 0.140 RESID 81 (E): HA 4.194 4.194 4.222 -0.028 RESID 81 (E): C 175.817 175.817 176.308 -0.491 RESID 81 (E): CA 57.390 57.390 57.640 -0.250 RESID 81 (E): CB 30.713 30.713 29.492 1.221 RESID 81 (E): H 8.751 8.751 8.556 0.195 RESID 82 (T): N 115.162 115.162 121.194 -6.032 RESID 82 (T): HA 4.688 4.688 4.477 0.211 RESID 82 (T): CA 60.041 60.041 61.480 -1.440 RESID 82 (T): CB 73.866 73.866 68.842 5.024 RESID 82 (T): H 8.631 8.631 8.310 0.321 RESID 83 (Q): N 116.650 116.650 120.061 -3.411 RESID 83 (Q): HA 4.629 4.629 3.690 0.939 RESID 83 (Q): CA 57.643 57.643 58.953 -1.310 RESID 83 (Q): CB 30.537 30.537 26.953 3.584 RESID 83 (Q): H 8.714 8.714 8.240 0.474 RESID 86 (P): HA 4.779 4.779 4.473 0.306 RESID 86 (P): CA 62.018 62.018 62.053 -0.035 RESID 86 (P): CB 32.818 32.818 33.199 -0.381 RESID 87 (K): N 123.136 123.136 121.605 1.531 RESID 87 (K): HA 4.545 4.545 4.285 0.260 RESID 87 (K): C 176.411 176.411 176.563 -0.152 RESID 87 (K): CA 57.800 57.800 57.728 0.072 RESID 87 (K): CB 32.322 32.322 31.658 0.664 RESID 87 (K): H 8.936 8.936 8.350 0.586 RESID 88 (H): N 119.788 119.788 123.388 -3.600 RESID 88 (H): HA 4.973 4.973 4.644 0.329 RESID 88 (H): C 171.431 171.431 173.074 -1.643 RESID 88 (H): CA 55.171 55.171 56.339 -1.168 RESID 88 (H): CB 29.695 29.695 33.200 -3.505 RESID 88 (H): H 8.490 8.490 8.262 0.228 RESID 89 (I): N 120.371 120.371 120.570 -0.199 RESID 89 (I): HA 4.453 4.453 4.759 -0.306 RESID 89 (I): C 176.167 176.167 175.048 1.119 RESID 89 (I): CA 60.066 60.066 60.175 -0.109 RESID 89 (I): CB 38.855 38.855 39.965 -1.110 RESID 89 (I): H 8.417 8.417 8.300 0.117 RESID 90 (Q): N 122.913 122.913 127.260 -4.347 RESID 90 (Q): HA 5.313 5.313 4.889 0.424 RESID 90 (Q): CA 54.194 54.194 53.730 0.464 RESID 90 (Q): CB 32.780 32.780 31.017 1.763 RESID 90 (Q): H 8.286 8.286 8.420 -0.134 RESID 91 (Y): N 117.779 117.779 122.278 -4.499 RESID 91 (Y): HA 5.394 5.394 4.792 0.602 RESID 91 (Y): C 175.762 175.762 176.172 -0.410 RESID 91 (Y): CA 56.672 56.672 57.977 -1.306 RESID 91 (Y): CB 41.701 41.701 40.115 1.586 RESID 91 (Y): H 8.086 8.086 8.804 -0.718 RESID 92 (N): N 113.182 113.182 115.147 -1.965 RESID 92 (N): HA 4.558 4.558 4.394 0.164 RESID 92 (N): C 172.369 172.369 174.024 -1.655 RESID 92 (N): CA 55.522 55.522 54.201 1.321 RESID 92 (N): CB 37.732 37.732 36.412 1.320 RESID 92 (N): H 8.529 8.529 8.537 -0.008 RESID 93 (L): N 117.359 117.359 118.518 -1.159 RESID 93 (L): HA 5.455 5.455 5.115 0.340 RESID 93 (L): C 177.709 177.709 175.354 2.355 RESID 93 (L): CA 54.341 54.341 53.701 0.640 RESID 93 (L): CB 47.006 47.006 45.110 1.896 RESID 93 (L): H 7.846 7.846 8.055 -0.209 RESID 94 (L): N 123.298 123.298 124.817 -1.519 RESID 94 (L): HA 5.014 5.014 5.095 -0.081 RESID 94 (L): C 175.771 175.771 176.099 -0.328 RESID 94 (L): CA 53.889 53.889 54.059 -0.170 RESID 94 (L): CB 44.784 44.784 43.506 1.278 RESID 94 (L): H 9.155 9.155 8.953 0.202 RESID 95 (I): N 121.585 121.585 125.225 -3.640 RESID 95 (I): HA 5.166 5.166 4.402 0.764 RESID 95 (I): C 175.885 175.885 175.445 0.440 RESID 95 (I): CA 59.795 59.795 59.158 0.637 RESID 95 (I): CB 39.820 39.820 38.449 1.371 RESID 95 (I): H 8.920 8.920 7.892 1.028 RESID 96 (G): N 115.891 115.891 115.537 0.354 RESID 96 (G): C 171.937 171.937 172.837 -0.900 RESID 96 (G): CA 44.865 44.865 43.953 0.912 RESID 96 (G): H 9.223 9.223 8.966 0.257 RESID 97 (E): N 119.340 119.340 126.336 -6.996 RESID 97 (E): HA 4.831 4.831 4.485 0.346 RESID 97 (E): C 175.567 175.567 175.880 -0.313 RESID 97 (E): CA 55.736 55.736 56.682 -0.946 RESID 97 (E): CB 31.009 31.009 29.944 1.065 RESID 97 (E): H 8.197 8.197 8.351 -0.154 RESID 98 (G): N 113.912 113.912 112.207 1.705 RESID 98 (G): CA 45.089 45.089 43.766 1.323 RESID 98 (G): H 7.767 7.767 7.602 0.165 RESID 99 (P): HA 4.347 4.347 4.768 -0.421 RESID 99 (P): CA 62.396 62.396 62.456 -0.060 RESID 99 (P): CB 32.558 32.558 30.606 1.952 RESID 100 (C): N 122.972 122.972 125.060 -2.088 RESID 100 (C): HA 4.567 4.567 4.605 -0.038 RESID 100 (C): C 172.077 172.077 173.870 -1.793 RESID 100 (C): CA 60.097 60.097 57.108 2.990 RESID 100 (C): CB 28.063 28.063 30.027 -1.964 RESID 100 (C): H 8.219 8.219 8.652 -0.433 RESID 101 (V): N 123.973 123.973 123.385 0.588 RESID 101 (V): HA 4.888 4.888 4.632 0.256 RESID 101 (V): CA 58.947 58.947 57.971 0.976 RESID 101 (V): CB 32.322 32.322 33.773 -1.451 RESID 101 (V): H 8.662 8.662 8.226 0.436 RESID 103 (G): C 175.333 175.333 174.943 0.390 RESID 103 (G): CA 45.683 45.683 45.963 -0.280 RESID 104 (D): N 121.740 121.740 122.902 -1.162 RESID 104 (D): HA 4.836 4.836 4.677 0.159 RESID 104 (D): C 176.601 176.601 175.908 0.693 RESID 104 (D): CA 54.700 54.700 54.436 0.264 RESID 104 (D): CB 41.322 41.322 41.496 -0.174 RESID 104 (D): H 8.217 8.217 8.016 0.201 RESID 105 (A): N 121.750 121.750 121.271 0.479 RESID 105 (A): HA 3.707 3.707 4.059 -0.352 RESID 105 (A): C 175.218 175.218 177.921 -2.703 RESID 105 (A): CA 54.002 54.002 53.629 0.373 RESID 105 (A): CB 18.021 18.021 18.616 -0.595 RESID 105 (A): H 7.672 7.672 8.198 -0.526 RESID 106 (G): N 110.675 110.675 111.555 -0.880 RESID 106 (G): C 174.112 174.112 174.790 -0.678 RESID 106 (G): CA 45.354 45.354 44.910 0.445 RESID 106 (G): H 8.781 8.781 8.102 0.679 RESID 107 (G): N 104.052 104.052 110.058 -6.006 RESID 107 (G): C 173.970 173.970 174.552 -0.582 RESID 107 (G): CA 46.405 46.405 45.069 1.336 RESID 107 (G): H 7.727 7.727 7.835 -0.108 RESID 108 (K): N 122.212 122.212 125.004 -2.792 RESID 108 (K): HA 4.442 4.442 4.248 0.194 RESID 108 (K): C 175.056 175.056 175.818 -0.762 RESID 108 (K): CA 58.497 58.497 56.346 2.151 RESID 108 (K): CB 36.053 36.053 33.069 2.984 RESID 108 (K): H 8.553 8.553 8.463 0.090 RESID 109 (L): N 119.300 119.300 127.994 -8.694 RESID 109 (L): HA 4.881 4.881 5.175 -0.294 RESID 109 (L): C 175.017 175.017 174.589 0.428 RESID 109 (L): CA 53.372 53.372 53.809 -0.437 RESID 109 (L): CB 43.275 43.275 43.539 -0.264 RESID 109 (L): H 8.065 8.065 8.906 -0.841 RESID 110 (L): N 126.757 126.757 127.737 -0.980 RESID 110 (L): HA 5.498 5.498 4.972 0.526 RESID 110 (L): C 176.125 176.125 175.916 0.209 RESID 110 (L): CA 55.318 55.318 54.190 1.128 RESID 110 (L): CB 44.799 44.799 44.474 0.325 RESID 110 (L): H 9.450 9.450 9.132 0.318 RESID 111 (C): N 118.897 118.897 120.551 -1.654 RESID 111 (C): HA 5.254 5.254 4.845 0.409 RESID 111 (C): C 177.063 177.063 175.808 1.255 RESID 111 (C): CA 57.201 57.201 56.433 0.768 RESID 111 (C): CB 32.532 32.532 30.942 1.590 RESID 111 (C): H 8.575 8.575 8.704 -0.129 RESID 112 (R): N 116.382 116.382 120.110 -3.728 RESID 112 (R): HA 3.918 3.918 3.906 0.012 RESID 112 (R): C 176.892 176.892 177.556 -0.664 RESID 112 (R): CA 59.714 59.714 58.621 1.093 RESID 112 (R): CB 29.874 29.874 29.313 0.561 RESID 112 (R): H 8.350 8.350 8.645 -0.295 RESID 113 (H): N 121.579 121.579 114.261 7.318 RESID 113 (H): HA 4.480 4.480 4.701 -0.221 RESID 113 (H): C 175.439 175.439 175.728 -0.289 RESID 113 (H): CA 58.739 58.739 56.383 2.356 RESID 113 (H): CB 31.050 31.050 30.759 0.291 RESID 113 (H): H 10.445 10.445 7.192 3.253 RESID 114 (G): N 108.273 108.273 105.381 2.892 RESID 114 (G): C 169.307 169.307 173.103 -3.796 RESID 114 (G): CA 45.413 45.413 44.909 0.504 RESID 114 (G): H 7.689 7.689 7.505 0.184 RESID 115 (V): N 120.998 120.998 122.273 -1.275 RESID 115 (V): HA 4.476 4.476 4.091 0.385 RESID 115 (V): C 173.881 173.881 176.570 -2.689 RESID 115 (V): CA 62.513 62.513 64.436 -1.923 RESID 115 (V): CB 32.113 32.113 31.803 0.310 RESID 115 (V): H 8.455 8.455 8.434 0.021 RESID 116 (I): N 114.566 114.566 116.332 -1.766 RESID 116 (I): HA 4.603 4.603 4.608 -0.005 RESID 116 (I): C 175.445 175.445 174.707 0.738 RESID 116 (I): CA 61.470 61.470 60.205 1.265 RESID 116 (I): CB 40.782 40.782 39.183 1.599 RESID 116 (I): H 8.460 8.460 9.127 -0.667 RESID 117 (G): N 106.195 106.195 107.850 -1.655 RESID 117 (G): C 171.664 171.664 171.769 -0.105 RESID 117 (G): CA 46.303 46.303 45.630 0.673 RESID 117 (G): H 7.827 7.827 7.507 0.320 RESID 118 (I): N 109.501 109.501 115.770 -6.269 RESID 118 (I): HA 5.611 5.611 5.423 0.188 RESID 118 (I): C 176.642 176.642 175.464 1.178 RESID 118 (I): CA 58.787 58.787 57.780 1.007 RESID 118 (I): CB 43.351 43.351 41.889 1.462 RESID 118 (I): H 7.571 7.571 7.890 -0.319 RESID 119 (I): N 124.258 124.258 120.543 3.715 RESID 119 (I): HA 3.774 3.774 4.707 -0.933 RESID 119 (I): C 177.447 177.447 176.806 0.641 RESID 119 (I): CA 64.399 64.399 62.150 2.249 RESID 119 (I): CB 39.393 39.393 37.216 2.177 RESID 119 (I): H 9.465 9.465 8.287 1.178 RESID 120 (T): N 122.153 122.153 123.974 -1.821 RESID 120 (T): HA 4.670 4.670 4.506 0.164 RESID 120 (T): C 171.416 171.416 173.676 -2.260 RESID 120 (T): CA 61.440 61.440 61.625 -0.185 RESID 120 (T): CB 70.455 70.455 70.316 0.139 RESID 120 (T): H 9.400 9.400 8.413 0.987 RESID 121 (A): N 124.014 124.014 122.993 1.021 RESID 121 (A): HA 4.583 4.583 4.728 -0.145 RESID 121 (A): C 173.695 173.695 175.274 -1.579 RESID 121 (A): CA 51.833 51.833 51.116 0.717 RESID 121 (A): CB 22.523 22.523 21.704 0.819 RESID 121 (A): H 7.885 7.885 7.277 0.608 RESID 122 (G): N 103.252 103.252 105.918 -2.666 RESID 122 (G): C 172.124 172.124 173.092 -0.968 RESID 122 (G): CA 45.917 45.917 45.199 0.718 RESID 122 (G): H 7.828 7.828 8.087 -0.259 RESID 123 (G): N 107.688 107.688 109.409 -1.721 RESID 123 (G): C 174.470 174.470 173.695 0.775 RESID 123 (G): CA 45.051 45.051 44.928 0.123 RESID 123 (G): H 8.285 8.285 8.351 -0.066 RESID 124 (D): N 120.288 120.288 120.207 0.081 RESID 124 (D): HA 4.621 4.621 4.289 0.332 RESID 124 (D): C 176.061 176.061 178.047 -1.986 RESID 124 (D): CA 55.465 55.465 57.347 -1.882 RESID 124 (D): CB 40.111 40.111 39.589 0.522 RESID 124 (D): H 9.054 9.054 7.903 1.151 RESID 125 (G): N 105.482 105.482 106.074 -0.592 RESID 125 (G): C 174.566 174.566 172.520 2.046 RESID 125 (G): CA 45.493 45.493 45.453 0.040 RESID 125 (G): H 8.567 8.567 8.120 0.447 RESID 126 (H): N 117.677 117.677 116.777 0.900 RESID 126 (H): HA 5.449 5.449 5.070 0.379 RESID 126 (H): C 172.058 172.058 173.577 -1.519 RESID 126 (H): CA 54.653 54.653 54.492 0.161 RESID 126 (H): CB 31.709 31.709 33.816 -2.107 RESID 126 (H): H 7.852 7.852 7.164 0.688 RESID 127 (V): N 121.145 121.145 120.505 0.640 RESID 127 (V): HA 4.230 4.230 4.191 0.039 RESID 127 (V): C 170.317 170.317 173.533 -3.216 RESID 127 (V): CA 60.125 60.125 61.045 -0.920 RESID 127 (V): CB 34.681 34.681 34.050 0.631 RESID 127 (V): H 8.857 8.857 8.666 0.191 RESID 128 (A): N 127.867 127.867 129.498 -1.631 RESID 128 (A): HA 5.222 5.222 4.665 0.557 RESID 128 (A): C 175.506 175.506 175.767 -0.261 RESID 128 (A): CA 49.199 49.199 49.821 -0.622 RESID 128 (A): CB 21.731 21.731 21.057 0.674 RESID 128 (A): H 8.400 8.400 8.216 0.184 RESID 129 (F): N 121.202 121.202 119.004 2.198 RESID 129 (F): HA 5.301 5.301 5.315 -0.014 RESID 129 (F): C 176.082 176.082 175.625 0.457 RESID 129 (F): CA 54.759 54.759 56.236 -1.477 RESID 129 (F): CB 41.372 41.372 43.427 -2.055 RESID 129 (F): H 9.689 9.689 8.382 1.307 RESID 130 (T): N 121.809 121.809 118.612 3.197 RESID 130 (T): HA 4.573 4.573 4.784 -0.211 RESID 130 (T): C 173.050 173.050 174.027 -0.977 RESID 130 (T): CA 63.487 63.487 61.449 2.038 RESID 130 (T): CB 70.852 70.852 69.990 0.862 RESID 130 (T): H 8.848 8.848 8.962 -0.114 RESID 131 (D): N 128.382 128.382 129.565 -1.183 RESID 131 (D): HA 4.915 4.915 4.698 0.217 RESID 131 (D): C 175.616 175.616 176.789 -1.173 RESID 131 (D): CA 52.924 52.924 54.803 -1.879 RESID 131 (D): CB 41.513 41.513 40.832 0.681 RESID 131 (D): H 8.722 8.722 8.253 0.469 RESID 132 (L): N 123.250 123.250 127.215 -3.965 RESID 132 (L): HA 4.325 4.325 4.280 0.045 RESID 132 (L): C 179.704 179.704 178.143 1.561 RESID 132 (L): CA 55.286 55.286 56.224 -0.938 RESID 132 (L): CB 42.640 42.640 42.197 0.443 RESID 132 (L): H 8.788 8.788 8.370 0.418 RESID 133 (R): N 119.561 119.561 120.277 -0.716 RESID 133 (R): HA 3.977 3.977 4.157 -0.180 RESID 133 (R): C 177.476 177.476 175.167 2.309 RESID 133 (R): CA 61.799 61.799 60.794 1.005 RESID 133 (R): CB 27.601 27.601 28.497 -0.896 RESID 133 (R): H 8.961 8.961 7.749 1.212 RESID 134 (P): HA 4.284 4.284 4.336 -0.052 RESID 134 (P): C 175.695 175.695 175.400 0.295 RESID 134 (P): CA 64.508 64.508 63.615 0.893 RESID 134 (P): CB 31.008 31.008 29.915 1.093 RESID 135 (Y): N 114.745 114.745 118.766 -4.021 RESID 135 (Y): HA 4.420 4.420 4.455 -0.035 RESID 135 (Y): C 175.146 175.146 174.123 1.023 RESID 135 (Y): CA 57.322 57.322 59.211 -1.889 RESID 135 (Y): CB 39.549 39.549 39.975 -0.426 RESID 135 (Y): H 7.419 7.419 8.600 -1.181 RESID 136 (N): N 119.088 119.088 117.655 1.433 RESID 136 (N): HA 4.622 4.622 4.821 -0.199 RESID 136 (N): C 175.650 175.650 175.729 -0.079 RESID 136 (N): CA 53.601 53.601 51.618 1.983 RESID 136 (N): CB 38.741 38.741 40.077 -1.336 RESID 136 (N): H 7.245 7.245 7.634 -0.389 RESID 137 (I): N 126.031 126.031 122.416 3.615 RESID 137 (I): HA 4.135 4.135 4.256 -0.121 RESID 137 (I): C 175.636 175.636 175.747 -0.111 RESID 137 (I): CA 61.215 61.215 59.995 1.220 RESID 137 (I): CB 38.380 38.380 35.131 3.249 RESID 137 (I): H 7.849 7.849 8.383 -0.534 RESID 138 (K): N 125.271 125.271 124.372 0.899 RESID 138 (K): HA 4.368 4.368 4.488 -0.120 RESID 138 (K): C 176.110 176.110 176.997 -0.887 RESID 138 (K): CA 55.906 55.906 56.375 -0.469 RESID 138 (K): CB 33.564 33.564 32.777 0.787 RESID 138 (K): H 8.171 8.171 7.567 0.604 RESID 139 (A): N 124.226 124.226 121.571 2.655 RESID 139 (A): HA 4.384 4.384 4.097 0.287 RESID 139 (A): C 177.788 177.788 177.555 0.233 RESID 139 (A): CA 52.522 52.522 54.328 -1.806 RESID 139 (A): CB 19.531 19.531 18.810 0.721 RESID 139 (A): H 8.207 8.207 8.388 -0.181 RESID 140 (T): N 112.869 112.869 109.118 3.751 RESID 140 (T): HA 4.390 4.390 4.477 -0.087 RESID 140 (T): C 174.522 174.522 173.662 0.860 RESID 140 (T): CA 61.685 61.685 61.501 0.184 RESID 140 (T): CB 69.961 69.961 70.703 -0.742 RESID 140 (T): H 8.094 8.094 7.693 0.401 RESID 141 (S): N 118.138 118.138 118.516 -0.378 RESID 141 (S): HA 4.500 4.500 4.544 -0.044 RESID 141 (S): C 173.503 173.503 174.175 -0.672 RESID 141 (S): CA 58.315 58.315 58.314 0.001 RESID 141 (S): CB 64.039 64.039 63.758 0.281 RESID 141 (S): H 8.209 8.209 8.452 -0.243 N HA C CA CB H RESID 3 (S): -3.473 -1.371 -1.760 -0.481 -0.414 0.669 RESID 4 (D): -7.653 -0.487 1.049 1.269 -0.312 -1.637 RESID 5 (L): 9.628 0.446 -1.630 -3.287 -1.456 0.707 RESID 6 (F): ----- 0.776 0.207 -4.095 1.139 ----- RESID 7 (V): 2.621 0.269 0.081 0.925 0.261 0.417 RESID 8 (H): 11.120 0.453 -1.454 -0.062 5.336 2.560 RESID 9 (T): 1.090 0.849 0.691 -3.358 1.840 1.245 RESID 10 (E): -6.386 0.250 0.093 0.387 2.203 -0.178 RESID 11 (Q): -8.929 -0.115 1.781 0.907 0.311 -0.563 RESID 12 (A): -1.009 -0.279 -1.183 1.951 1.850 -0.338 RESID 13 (I): -5.521 0.687 -0.965 0.522 2.948 0.863 RESID 14 (Y): -2.808 -0.239 -2.393 -0.441 0.339 0.406 RESID 15 (K): ----- -0.072 ----- 1.059 -2.196 -0.655 RESID 16 (N): -11.692 0.099 -0.375 0.937 0.334 -0.561 RESID 17 (A): -1.254 -0.708 1.598 0.017 -1.047 -0.613 RESID 18 (H): -6.871 0.144 -1.721 -0.216 -3.050 0.079 RESID 19 (L): 0.903 -0.189 -0.574 -1.089 -0.304 -1.022 RESID 20 (T): 7.972 0.293 -3.551 -3.584 -1.204 0.176 RESID 21 (T): -6.667 1.125 ----- -2.829 2.805 0.374 RESID 22 (P): ----- -0.085 -0.917 0.910 -0.084 ----- RESID 23 (N): 1.333 0.518 0.903 -1.254 2.739 0.743 RESID 24 (D): 0.533 -0.221 0.915 2.620 -0.365 0.071 RESID 25 (Q): -0.807 -0.009 1.799 -0.255 0.117 0.700 RESID 26 (T): 12.185 0.412 0.311 3.740 -1.024 0.237 RESID 27 (I): 10.945 -0.182 0.636 0.524 0.769 1.641 RESID 28 (L): -0.427 -0.186 -1.741 0.974 1.560 0.152 RESID 29 (L): 5.387 0.035 -0.810 0.249 -1.069 0.492 RESID 30 (A): 7.056 0.071 0.252 -0.793 -0.951 0.282 RESID 31 (L): 4.976 0.598 ----- 1.229 0.398 0.377 RESID 32 (T): ----- 0.248 -1.692 -1.325 0.673 0.025 RESID 33 (A): 2.881 0.580 -0.775 0.168 0.171 -0.533 RESID 34 (D): -0.515 -0.046 1.211 -0.185 1.290 -0.181 RESID 35 (L): 1.096 0.097 -1.088 0.718 0.658 0.453 RESID 36 (Q): 7.255 0.047 -0.497 1.700 -0.314 0.242 RESID 37 (I): 4.698 0.067 0.333 0.188 -0.500 0.739 RESID 38 (D): 3.564 0.324 1.199 0.418 -1.921 1.066 RESID 39 (G): 0.840 ----- -1.125 0.699 ----- 0.218 RESID 40 (C): -4.031 0.304 ----- -3.223 0.162 -0.314 RESID 41 (D): -2.229 -0.100 ----- 0.340 0.347 0.045 RESID 42 (Q): -0.906 0.364 ----- -0.313 1.908 -0.134 RESID 43 (P): ----- -0.035 ----- 0.533 -0.341 ----- RESID 44 (G): -1.327 ----- ----- 1.656 ----- 0.170 RESID 45 (P): ----- 0.159 ----- 0.021 1.285 ----- RESID 46 (D): -0.095 0.366 -0.432 -0.427 3.367 0.320 RESID 47 (N): -2.134 0.037 -1.903 0.864 1.574 0.545 RESID 48 (I): 1.976 1.291 ----- -3.711 1.952 0.036 RESID 49 (P): ----- 0.108 ----- -0.506 1.444 ----- RESID 50 (D): 0.440 -0.035 -0.352 -1.641 -0.512 -0.724 RESID 51 (C): -1.376 -0.120 0.639 -1.373 1.744 -1.000 RESID 52 (D): -10.293 0.072 2.117 0.000 2.415 -0.663 RESID 53 (C): 1.011 -0.073 1.004 2.739 3.365 -0.266 RESID 54 (T): -4.446 -0.152 -2.887 -2.896 -0.062 0.616 RESID 55 (S): -6.017 0.415 -1.734 -2.069 2.946 -0.657 RESID 56 (G): -6.321 ----- 0.059 2.574 ----- 0.057 RESID 57 (C): 6.635 0.056 -2.064 -2.498 1.520 1.138 RESID 58 (Y): -0.855 0.741 -1.357 -0.120 3.044 0.385 RESID 59 (Y): -5.401 -0.390 -0.746 -0.925 0.959 0.213 RESID 60 (S): 0.158 -0.170 -0.864 -2.770 -0.289 -0.802 RESID 61 (R): 2.110 -0.531 2.046 0.373 -1.414 -0.475 RESID 62 (S): 1.217 -0.276 2.125 -0.239 -2.361 0.474 RESID 63 (L): 0.641 -0.251 -0.927 0.707 -0.211 0.251 RESID 64 (D): 5.221 0.092 -0.022 -0.900 -0.102 0.360 RESID 65 (R): -1.332 0.631 -1.022 -0.131 1.655 -0.104 RESID 66 (Y): -0.614 0.202 -0.248 -2.524 2.727 -0.382 RESID 67 (I): -0.515 -0.186 ----- 0.644 -0.315 0.021 RESID 68 (P): ----- -0.225 ----- -0.033 1.609 ----- RESID 69 (V): 3.579 0.126 -2.571 1.457 0.128 0.153 RESID 70 (E): 5.986 0.038 0.586 0.498 0.514 -0.322 RESID 71 (C): -4.242 -0.004 0.223 1.059 0.005 -0.250 RESID 72 (E): 0.718 0.034 0.138 0.090 1.982 0.133 RESID 73 (A): -0.674 0.408 0.688 0.218 0.930 0.145 RESID 74 (H): -5.388 0.302 -1.514 -0.588 0.443 0.003 RESID 75 (D): 0.281 0.228 ----- 0.346 0.724 0.189 RESID 76 (W): 0.605 0.345 ----- -0.797 0.559 0.732 RESID 77 (Y): 4.051 ----- ----- 0.267 -7.306 0.907 RESID 78 (P): ----- -0.268 ----- -0.487 -0.788 ----- RESID 79 (V): -0.856 -0.452 0.644 2.112 -1.887 -0.518 RESID 80 (E): -4.380 -0.138 0.259 -0.583 0.070 -0.498 RESID 81 (E): 0.140 -0.028 -0.491 -0.250 1.221 0.195 RESID 82 (T): -6.032 0.211 ----- -1.440 5.024 0.321 RESID 83 (Q): -3.411 0.939 ----- -1.310 3.584 0.474 RESID 86 (P): ----- 0.306 ----- -0.035 -0.381 ----- RESID 87 (K): 1.531 0.260 -0.152 0.072 0.664 0.586 RESID 88 (H): -3.600 0.329 -1.643 -1.168 -3.505 0.228 RESID 89 (I): -0.199 -0.306 1.119 -0.109 -1.110 0.117 RESID 90 (Q): -4.347 0.424 ----- 0.464 1.763 -0.134 RESID 91 (Y): -4.499 0.602 -0.410 -1.306 1.586 -0.718 RESID 92 (N): -1.965 0.164 -1.655 1.321 1.320 -0.008 RESID 93 (L): -1.159 0.340 2.355 0.640 1.896 -0.209 RESID 94 (L): -1.519 -0.081 -0.328 -0.170 1.278 0.202 RESID 95 (I): -3.640 0.764 0.440 0.637 1.371 1.028 RESID 96 (G): 0.354 ----- -0.900 0.912 ----- 0.257 RESID 97 (E): -6.996 0.346 -0.313 -0.946 1.065 -0.154 RESID 98 (G): 1.705 ----- ----- 1.323 ----- 0.165 RESID 99 (P): ----- -0.421 ----- -0.060 1.952 ----- RESID 100 (C): -2.088 -0.038 -1.793 2.990 -1.964 -0.433 RESID 101 (V): 0.588 0.256 ----- 0.976 -1.451 0.436 RESID 103 (G): ----- ----- 0.390 -0.280 ----- ----- RESID 104 (D): -1.162 0.159 0.693 0.264 -0.174 0.201 RESID 105 (A): 0.479 -0.352 -2.703 0.373 -0.595 -0.526 RESID 106 (G): -0.880 ----- -0.678 0.445 ----- 0.679 RESID 107 (G): -6.006 ----- -0.582 1.336 ----- -0.108 RESID 108 (K): -2.792 0.194 -0.762 2.151 2.984 0.090 RESID 109 (L): -8.694 -0.294 0.428 -0.437 -0.264 -0.841 RESID 110 (L): -0.980 0.526 0.209 1.128 0.325 0.318 RESID 111 (C): -1.654 0.409 1.255 0.768 1.590 -0.129 RESID 112 (R): -3.728 0.012 -0.664 1.093 0.561 -0.295 RESID 113 (H): 7.318 -0.221 -0.289 2.356 0.291 3.253 RESID 114 (G): 2.892 ----- -3.796 0.504 ----- 0.184 RESID 115 (V): -1.275 0.385 -2.689 -1.923 0.310 0.021 RESID 116 (I): -1.766 -0.005 0.738 1.265 1.599 -0.667 RESID 117 (G): -1.655 ----- -0.105 0.673 ----- 0.320 RESID 118 (I): -6.269 0.188 1.178 1.007 1.462 -0.319 RESID 119 (I): 3.715 -0.933 0.641 2.249 2.177 1.178 RESID 120 (T): -1.821 0.164 -2.260 -0.185 0.139 0.987 RESID 121 (A): 1.021 -0.145 -1.579 0.717 0.819 0.608 RESID 122 (G): -2.666 ----- -0.968 0.718 ----- -0.259 RESID 123 (G): -1.721 ----- 0.775 0.123 ----- -0.066 RESID 124 (D): 0.081 0.332 -1.986 -1.882 0.522 1.151 RESID 125 (G): -0.592 ----- 2.046 0.040 ----- 0.447 RESID 126 (H): 0.900 0.379 -1.519 0.161 -2.107 0.688 RESID 127 (V): 0.640 0.039 -3.216 -0.920 0.631 0.191 RESID 128 (A): -1.631 0.557 -0.261 -0.622 0.674 0.184 RESID 129 (F): 2.198 -0.014 0.457 -1.477 -2.055 1.307 RESID 130 (T): 3.197 -0.211 -0.977 2.038 0.862 -0.114 RESID 131 (D): -1.183 0.217 -1.173 -1.879 0.681 0.469 RESID 132 (L): -3.965 0.045 1.561 -0.938 0.443 0.418 RESID 133 (R): -0.716 -0.180 2.309 1.005 -0.896 1.212 RESID 134 (P): ----- -0.052 0.295 0.893 1.093 ----- RESID 135 (Y): -4.021 -0.035 1.023 -1.889 -0.426 -1.181 RESID 136 (N): 1.433 -0.199 -0.079 1.983 -1.336 -0.389 RESID 137 (I): 3.615 -0.121 -0.111 1.220 3.249 -0.534 RESID 138 (K): 0.899 -0.120 -0.887 -0.469 0.787 0.604 RESID 139 (A): 2.655 0.287 0.233 -1.806 0.721 -0.181 RESID 140 (T): 3.751 -0.087 0.860 0.184 -0.742 0.401 RESID 141 (S): -0.378 -0.044 -0.672 0.001 0.281 -0.243 DATA CS_STAT_INFO N RMS: 4.276 ppm Count: 123 Average Difference: 0.428 +/- 4.272 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 149 Average Difference: -0.065 +/- 0.396 ppm DATA CS_STAT_INFO C RMS: 1.350 ppm Count: 113 Average Difference: 0.307 +/- 1.320 ppm DATA CS_STAT_INFO CA RMS: 1.437 ppm Count: 137 Average Difference: -0.009 +/- 1.442 ppm DATA CS_STAT_INFO CB RMS: 1.749 ppm Count: 124 Average Difference: -0.519 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.678 ppm Count: 125 Average Difference: -0.159 +/- 0.662 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.849 -0.489 RESID 2 (P): C 178.185 178.185 176.822 1.363 RESID 2 (P): CA 65.722 65.722 62.403 3.319 RESID 2 (P): CB 33.078 33.078 32.949 0.129 RESID 3 (S): N 112.403 112.403 113.891 -1.488 RESID 3 (S): HA 3.136 3.136 4.406 -1.270 RESID 3 (S): C 172.101 172.101 173.718 -1.617 RESID 3 (S): CA 57.421 57.421 58.713 -1.292 RESID 3 (S): CB 62.812 62.812 63.571 -0.759 RESID 3 (S): H 8.494 8.494 8.125 0.369 RESID 4 (D): N 119.024 119.024 120.811 -1.787 RESID 4 (D): HA 4.438 4.438 4.474 -0.036 RESID 4 (D): C 177.371 177.371 175.270 2.101 RESID 4 (D): CA 54.800 54.800 54.659 0.141 RESID 4 (D): CB 41.495 41.495 40.222 1.273 RESID 4 (D): H 6.841 6.841 8.495 -1.654 RESID 5 (L): N 129.426 129.426 121.345 8.081 RESID 5 (L): HA 4.526 4.526 4.491 0.035 RESID 5 (L): C 176.246 176.246 177.086 -0.840 RESID 5 (L): CA 54.010 54.010 54.636 -0.626 RESID 5 (L): CB 40.690 40.690 40.713 -0.023 RESID 5 (L): H 8.781 8.781 8.371 0.410 RESID 6 (F): HA 4.842 4.842 4.027 0.815 RESID 6 (F): C 174.584 174.584 174.521 0.063 RESID 6 (F): CA 56.782 56.782 60.459 -3.677 RESID 6 (F): CB 39.576 39.576 38.754 0.822 RESID 7 (V): N 118.923 118.923 119.305 -0.382 RESID 7 (V): HA 4.528 4.528 4.106 0.422 RESID 7 (V): C 173.989 173.989 173.708 0.281 RESID 7 (V): CA 61.571 61.571 60.426 1.145 RESID 7 (V): CB 34.826 34.826 33.981 0.845 RESID 7 (V): H 8.586 8.586 8.757 -0.171 RESID 8 (H): N 132.990 132.990 123.543 9.447 RESID 8 (H): HA 5.997 5.997 5.316 0.681 RESID 8 (H): C 174.184 174.184 174.741 -0.557 RESID 8 (H): CA 53.113 53.113 53.975 -0.862 RESID 8 (H): CB 33.889 33.889 31.615 2.274 RESID 8 (H): H 10.809 10.809 8.255 2.554 RESID 9 (T): N 118.112 118.112 116.289 1.823 RESID 9 (T): HA 5.343 5.343 4.861 0.482 RESID 9 (T): C 175.788 175.788 175.132 0.656 RESID 9 (T): CA 59.768 59.768 60.805 -1.037 RESID 9 (T): CB 70.673 70.673 69.120 1.553 RESID 9 (T): H 9.512 9.512 8.942 0.570 RESID 10 (E): N 117.927 117.927 128.446 -10.519 RESID 10 (E): HA 4.096 4.096 3.823 0.273 RESID 10 (E): C 176.321 176.321 175.767 0.554 RESID 10 (E): CA 59.900 59.900 59.497 0.403 RESID 10 (E): CB 29.983 29.983 28.494 1.489 RESID 10 (E): H 8.812 8.812 8.622 0.190 RESID 11 (Q): N 110.877 110.877 119.838 -8.961 RESID 11 (Q): HA 4.621 4.621 4.799 -0.178 RESID 11 (Q): C 175.391 175.391 174.014 1.377 RESID 11 (Q): CA 56.071 56.071 55.365 0.706 RESID 11 (Q): CB 31.963 31.963 31.180 0.783 RESID 11 (Q): H 7.797 7.797 8.128 -0.331 RESID 12 (A): N 122.143 122.143 123.173 -1.030 RESID 12 (A): HA 5.049 5.049 5.394 -0.345 RESID 12 (A): C 174.293 174.293 175.730 -1.437 RESID 12 (A): CA 51.943 51.943 50.001 1.942 RESID 12 (A): CB 23.177 23.177 21.445 1.732 RESID 12 (A): H 7.814 7.814 8.539 -0.725 RESID 13 (I): N 119.589 119.589 125.927 -6.338 RESID 13 (I): HA 5.399 5.399 4.661 0.738 RESID 13 (I): C 174.295 174.295 175.222 -0.927 RESID 13 (I): CA 60.102 60.102 60.362 -0.260 RESID 13 (I): CB 41.080 41.080 38.556 2.524 RESID 13 (I): H 9.206 9.206 8.464 0.742 RESID 14 (Y): N 127.337 127.337 130.457 -3.120 RESID 14 (Y): HA 4.853 4.853 5.090 -0.237 RESID 14 (Y): C 172.793 172.793 174.729 -1.936 RESID 14 (Y): CA 56.784 56.784 57.346 -0.562 RESID 14 (Y): CB 39.797 39.797 39.459 0.338 RESID 14 (Y): H 9.794 9.794 8.877 0.917 RESID 15 (K): HA 4.372 4.372 2.626 1.746 RESID 15 (K): CA 55.924 55.924 53.174 2.750 RESID 15 (K): CB 33.563 33.563 35.101 -1.538 RESID 15 (K): H 7.550 7.550 8.277 -0.727 RESID 16 (N): N 107.943 107.943 116.943 -9.000 RESID 16 (N): HA 5.098 5.098 4.769 0.329 RESID 16 (N): C 176.475 176.475 176.385 0.090 RESID 16 (N): CA 54.072 54.072 53.441 0.631 RESID 16 (N): CB 38.619 38.619 39.599 -0.980 RESID 16 (N): H 8.156 8.156 8.118 0.038 RESID 17 (A): N 127.319 127.319 129.070 -1.751 RESID 17 (A): HA 3.608 3.608 4.456 -0.848 RESID 17 (A): C 180.081 180.081 179.465 0.616 RESID 17 (A): CA 54.282 54.282 54.952 -0.670 RESID 17 (A): CB 17.646 17.646 19.177 -1.531 RESID 17 (A): H 7.573 7.573 8.987 -1.414 RESID 18 (H): N 108.625 108.625 115.370 -6.745 RESID 18 (H): HA 4.504 4.504 4.496 0.008 RESID 18 (H): C 174.182 174.182 175.957 -1.775 RESID 18 (H): CA 57.782 57.782 58.070 -0.288 RESID 18 (H): CB 26.798 26.798 29.417 -2.619 RESID 18 (H): H 8.118 8.118 8.677 -0.559 RESID 19 (L): N 117.682 117.682 119.756 -2.074 RESID 19 (L): HA 4.444 4.444 4.481 -0.037 RESID 19 (L): C 175.795 175.795 176.853 -1.058 RESID 19 (L): CA 53.309 53.309 54.927 -1.618 RESID 19 (L): CB 42.366 42.366 43.216 -0.850 RESID 19 (L): H 6.677 6.677 7.517 -0.840 RESID 20 (T): N 116.187 116.187 109.523 6.664 RESID 20 (T): HA 4.700 4.700 4.389 0.311 RESID 20 (T): C 171.105 171.105 174.768 -3.663 RESID 20 (T): CA 58.570 58.570 61.991 -3.421 RESID 20 (T): CB 69.724 69.724 70.601 -0.877 RESID 20 (T): H 7.399 7.399 7.465 -0.066 RESID 21 (T): N 114.194 114.194 120.341 -6.147 RESID 21 (T): HA 5.124 5.124 4.044 1.080 RESID 21 (T): CA 58.991 58.991 61.426 -2.435 RESID 21 (T): CB 71.564 71.564 68.993 2.571 RESID 21 (T): H 8.410 8.410 7.763 0.647 RESID 22 (P): HA 4.432 4.432 4.551 -0.119 RESID 22 (P): C 175.895 175.895 176.524 -0.629 RESID 22 (P): CA 63.390 63.390 62.813 0.577 RESID 22 (P): CB 32.203 32.203 32.256 -0.053 RESID 23 (N): N 119.233 119.233 117.297 1.936 RESID 23 (N): HA 5.032 5.032 4.528 0.504 RESID 23 (N): C 175.963 175.963 175.850 0.113 RESID 23 (N): CA 52.452 52.452 55.151 -2.699 RESID 23 (N): CB 41.420 41.420 38.657 2.763 RESID 23 (N): H 9.227 9.227 8.410 0.817 RESID 24 (D): N 119.074 119.074 115.891 3.183 RESID 24 (D): HA 4.417 4.417 4.727 -0.310 RESID 24 (D): C 176.983 176.983 175.185 1.798 RESID 24 (D): CA 56.942 56.942 54.470 2.472 RESID 24 (D): CB 40.266 40.266 40.862 -0.596 RESID 24 (D): H 8.649 8.649 8.183 0.466 RESID 25 (Q): N 116.580 116.580 118.727 -2.147 RESID 25 (Q): HA 4.425 4.425 4.289 0.136 RESID 25 (Q): C 177.373 177.373 176.022 1.351 RESID 25 (Q): CA 55.419 55.419 56.682 -1.263 RESID 25 (Q): CB 28.933 28.933 29.213 -0.280 RESID 25 (Q): H 9.028 9.028 8.421 0.607 RESID 26 (T): N 122.196 122.196 109.824 12.372 RESID 26 (T): HA 4.779 4.779 4.098 0.681 RESID 26 (T): C 174.583 174.583 174.313 0.270 RESID 26 (T): CA 65.218 65.218 63.103 2.115 RESID 26 (T): CB 68.963 68.963 69.363 -0.400 RESID 26 (T): H 7.692 7.692 7.601 0.091 RESID 27 (I): N 129.367 129.367 118.948 10.419 RESID 27 (I): HA 4.112 4.112 4.274 -0.162 RESID 27 (I): C 175.734 175.734 175.074 0.660 RESID 27 (I): CA 62.558 62.558 62.045 0.513 RESID 27 (I): CB 40.357 40.357 39.755 0.602 RESID 27 (I): H 9.785 9.785 8.403 1.382 RESID 28 (L): N 120.773 120.773 122.360 -1.587 RESID 28 (L): HA 4.506 4.506 4.689 -0.183 RESID 28 (L): C 173.083 173.083 174.371 -1.288 RESID 28 (L): CA 55.337 55.337 54.280 1.057 RESID 28 (L): CB 45.942 45.942 44.648 1.294 RESID 28 (L): H 7.814 7.814 7.452 0.362 RESID 29 (L): N 128.285 128.285 123.546 4.739 RESID 29 (L): HA 4.798 4.798 5.043 -0.244 RESID 29 (L): C 174.589 174.589 175.500 -0.911 RESID 29 (L): CA 54.133 54.133 53.715 0.418 RESID 29 (L): CB 43.909 43.909 44.827 -0.918 RESID 29 (L): H 8.653 8.653 8.117 0.536 RESID 30 (A): N 132.532 132.532 126.831 5.701 RESID 30 (A): HA 4.995 4.995 4.751 0.244 RESID 30 (A): C 177.994 177.994 176.861 1.133 RESID 30 (A): CA 49.621 49.621 50.691 -1.069 RESID 30 (A): CB 18.022 18.022 20.874 -2.852 RESID 30 (A): H 9.179 9.179 8.384 0.795 RESID 31 (L): N 126.651 126.651 124.580 2.071 RESID 31 (L): HA 4.619 4.619 4.358 0.261 RESID 31 (L): CA 59.032 59.032 56.408 2.623 RESID 31 (L): CB 41.356 41.356 40.885 0.471 RESID 31 (L): H 8.828 8.828 9.083 -0.255 RESID 32 (T): HA 4.283 4.283 4.108 0.175 RESID 32 (T): C 173.341 173.341 174.333 -0.992 RESID 32 (T): CA 63.443 63.443 65.511 -2.068 RESID 32 (T): CB 68.639 68.639 68.984 -0.344 RESID 32 (T): H 8.105 8.105 8.142 -0.037 RESID 33 (A): N 122.960 122.960 118.947 4.013 RESID 33 (A): HA 5.301 5.301 4.373 0.928 RESID 33 (A): C 175.467 175.467 175.429 0.038 RESID 33 (A): CA 50.782 50.782 51.104 -0.322 RESID 33 (A): CB 20.256 20.256 19.956 0.301 RESID 33 (A): H 7.328 7.328 7.335 -0.007 RESID 34 (D): N 115.713 115.713 116.339 -0.626 RESID 34 (D): HA 4.194 4.194 4.375 -0.181 RESID 34 (D): C 175.750 175.750 175.413 0.337 RESID 34 (D): CA 55.269 55.269 55.536 -0.267 RESID 34 (D): CB 40.525 40.525 39.598 0.927 RESID 34 (D): H 7.927 7.927 7.632 0.295 RESID 35 (L): N 119.485 119.485 119.021 0.464 RESID 35 (L): HA 5.102 5.102 4.862 0.240 RESID 35 (L): C 173.060 173.060 175.122 -2.062 RESID 35 (L): CA 54.268 54.268 54.527 -0.259 RESID 35 (L): CB 47.326 47.326 45.347 1.979 RESID 35 (L): H 7.820 7.820 7.643 0.177 RESID 36 (Q): N 127.748 127.748 119.383 8.365 RESID 36 (Q): HA 4.790 4.790 4.725 0.065 RESID 36 (Q): C 173.161 173.161 174.310 -1.149 RESID 36 (Q): CA 55.286 55.286 53.954 1.332 RESID 36 (Q): CB 32.594 32.594 33.292 -0.698 RESID 36 (Q): H 9.050 9.050 8.955 0.095 RESID 37 (I): N 125.606 125.606 121.580 4.026 RESID 37 (I): HA 4.807 4.807 4.768 0.039 RESID 37 (I): C 174.921 174.921 174.419 0.502 RESID 37 (I): CA 59.869 59.869 59.740 0.129 RESID 37 (I): CB 39.750 39.750 40.291 -0.541 RESID 37 (I): H 8.828 8.828 8.135 0.693 RESID 38 (D): N 128.163 128.163 125.968 2.195 RESID 38 (D): HA 5.259 5.259 4.980 0.279 RESID 38 (D): C 176.122 176.122 175.523 0.599 RESID 38 (D): CA 52.316 52.316 51.478 0.838 RESID 38 (D): CB 43.251 43.251 44.660 -1.409 RESID 38 (D): H 9.226 9.226 8.712 0.514 RESID 39 (G): N 107.273 107.273 106.677 0.596 RESID 39 (G): C 171.808 171.808 172.972 -1.164 RESID 39 (G): CA 45.108 45.108 44.371 0.737 RESID 39 (G): H 8.682 8.682 8.461 0.221 RESID 40 (C): N 114.602 114.602 119.384 -4.782 RESID 40 (C): HA 4.832 4.832 4.614 0.218 RESID 40 (C): CA 55.517 55.517 58.914 -3.397 RESID 40 (C): CB 30.872 30.872 31.215 -0.343 RESID 40 (C): H 7.784 7.784 8.200 -0.416 RESID 41 (D): N 121.388 121.388 123.135 -1.747 RESID 41 (D): HA 4.618 4.618 4.753 -0.135 RESID 41 (D): CA 54.808 54.808 54.314 0.494 RESID 41 (D): CB 41.299 41.299 41.074 0.225 RESID 41 (D): H 8.496 8.496 8.504 -0.008 RESID 42 (Q): N 118.506 118.506 119.535 -1.029 RESID 42 (Q): HA 4.900 4.900 4.616 0.284 RESID 42 (Q): CA 52.529 52.529 53.414 -0.885 RESID 42 (Q): CB 30.580 30.580 28.905 1.675 RESID 42 (Q): H 7.592 7.592 7.824 -0.232 RESID 43 (P): HA 4.438 4.438 4.467 -0.029 RESID 43 (P): CA 63.283 63.283 62.911 0.372 RESID 43 (P): CB 32.178 32.178 32.107 0.071 RESID 44 (G): N 109.062 109.062 111.455 -2.393 RESID 44 (G): CA 45.265 45.265 44.327 0.938 RESID 44 (G): H 8.249 8.249 8.178 0.071 RESID 45 (P): HA 4.535 4.535 4.399 0.136 RESID 45 (P): CA 63.511 63.511 63.288 0.223 RESID 45 (P): CB 33.193 33.193 31.881 1.312 RESID 46 (D): N 121.254 121.254 122.159 -0.905 RESID 46 (D): HA 4.784 4.784 4.478 0.306 RESID 46 (D): C 174.555 174.555 175.018 -0.463 RESID 46 (D): CA 55.268 55.268 56.083 -0.815 RESID 46 (D): CB 43.360 43.360 40.810 2.550 RESID 46 (D): H 8.533 8.533 8.458 0.075 RESID 47 (N): N 118.452 118.452 121.586 -3.134 RESID 47 (N): HA 4.912 4.912 4.873 0.039 RESID 47 (N): C 172.394 172.394 174.418 -2.024 RESID 47 (N): CA 52.877 52.877 52.139 0.738 RESID 47 (N): CB 42.185 42.185 39.820 2.365 RESID 47 (N): H 8.668 8.668 8.366 0.302 RESID 48 (I): N 126.910 126.910 125.113 1.797 RESID 48 (I): HA 5.269 5.269 3.974 1.295 RESID 48 (I): CA 57.457 57.457 61.019 -3.562 RESID 48 (I): CB 39.411 39.411 37.461 1.950 RESID 48 (I): H 8.377 8.377 8.327 0.050 RESID 49 (P): HA 4.571 4.571 4.449 0.122 RESID 49 (P): CA 62.019 62.019 62.443 -0.424 RESID 49 (P): CB 34.068 34.068 32.620 1.448 RESID 50 (D): N 117.512 117.512 117.624 -0.112 RESID 50 (D): HA 4.847 4.847 4.946 -0.099 RESID 50 (D): C 175.105 175.105 175.217 -0.112 RESID 50 (D): CA 52.186 52.186 53.762 -1.576 RESID 50 (D): CB 40.206 40.206 41.182 -0.976 RESID 50 (D): H 7.928 7.928 8.637 -0.709 RESID 51 (C): N 117.841 117.841 117.519 0.322 RESID 51 (C): HA 4.645 4.645 4.871 -0.226 RESID 51 (C): C 173.952 173.952 172.982 0.970 RESID 51 (C): CA 57.079 57.079 57.775 -0.696 RESID 51 (C): CB 31.834 31.834 30.005 1.829 RESID 51 (C): H 6.998 6.998 7.793 -0.795 RESID 52 (D): N 113.831 113.831 125.728 -11.897 RESID 52 (D): HA 4.790 4.790 4.724 0.066 RESID 52 (D): C 177.522 177.522 175.673 1.849 RESID 52 (D): CA 52.266 52.266 53.158 -0.892 RESID 52 (D): CB 41.108 41.108 40.565 0.543 RESID 52 (D): H 7.839 7.839 8.447 -0.608 RESID 53 (C): N 120.924 120.924 122.425 -1.501 RESID 53 (C): HA 4.176 4.176 4.356 -0.180 RESID 53 (C): C 177.320 177.320 175.678 1.642 RESID 53 (C): CA 62.456 62.456 58.614 3.841 RESID 53 (C): CB 31.077 31.077 27.843 3.234 RESID 53 (C): H 8.180 8.180 8.383 -0.203 RESID 54 (T): N 108.381 108.381 111.593 -3.212 RESID 54 (T): HA 4.168 4.168 4.401 -0.233 RESID 54 (T): C 172.044 172.044 174.924 -2.880 RESID 54 (T): CA 60.645 60.645 63.781 -3.136 RESID 54 (T): CB 69.425 69.425 69.714 -0.289 RESID 54 (T): H 8.728 8.728 8.057 0.671 RESID 55 (S): N 114.465 114.465 119.720 -5.255 RESID 55 (S): HA 4.906 4.906 4.820 0.086 RESID 55 (S): C 172.897 172.897 174.464 -1.567 RESID 55 (S): CA 56.279 56.279 57.308 -1.029 RESID 55 (S): CB 66.156 66.156 63.230 2.926 RESID 55 (S): H 7.433 7.433 7.950 -0.517 RESID 56 (G): N 106.492 106.492 112.515 -6.023 RESID 56 (G): C 172.400 172.400 172.521 -0.121 RESID 56 (G): CA 46.778 46.778 44.010 2.768 RESID 56 (G): H 8.431 8.431 8.385 0.046 RESID 57 (C): N 123.907 123.907 117.653 6.254 RESID 57 (C): HA 5.755 5.755 5.702 0.053 RESID 57 (C): C 171.012 171.012 173.149 -2.137 RESID 57 (C): CA 54.317 54.317 56.748 -2.431 RESID 57 (C): CB 32.040 32.040 30.400 1.640 RESID 57 (C): H 9.782 9.782 8.764 1.018 RESID 58 (Y): N 121.251 121.251 122.044 -0.793 RESID 58 (Y): HA 6.413 6.413 5.718 0.695 RESID 58 (Y): C 172.177 172.177 173.463 -1.286 RESID 58 (Y): CA 54.179 54.179 54.330 -0.151 RESID 58 (Y): CB 44.751 44.751 41.898 2.853 RESID 58 (Y): H 9.324 9.324 8.991 0.333 RESID 59 (Y): N 119.921 119.921 125.267 -5.346 RESID 59 (Y): HA 3.155 3.155 3.590 -0.435 RESID 59 (Y): C 173.490 173.490 174.416 -0.926 RESID 59 (Y): CA 56.439 56.439 56.923 -0.484 RESID 59 (Y): CB 38.280 38.280 37.173 1.107 RESID 59 (Y): H 7.851 7.851 7.660 0.191 RESID 60 (S): N 122.333 122.333 122.367 -0.034 RESID 60 (S): HA 4.286 4.286 4.323 -0.037 RESID 60 (S): C 174.282 174.282 175.228 -0.946 RESID 60 (S): CA 54.201 54.201 56.975 -2.774 RESID 60 (S): CB 63.429 63.429 63.809 -0.379 RESID 60 (S): H 7.184 7.184 8.261 -1.077 RESID 61 (R): N 131.876 131.876 129.207 2.669 RESID 61 (R): HA 3.755 3.755 4.232 -0.477 RESID 61 (R): C 179.454 179.454 177.977 1.477 RESID 61 (R): CA 58.733 58.733 57.934 0.799 RESID 61 (R): CB 29.216 29.216 30.163 -0.947 RESID 61 (R): H 9.058 9.058 8.947 0.111 RESID 62 (S): N 115.806 115.806 113.800 2.006 RESID 62 (S): HA 4.021 4.021 4.304 -0.283 RESID 62 (S): C 177.405 177.405 174.845 2.560 RESID 62 (S): CA 60.787 60.787 60.981 -0.194 RESID 62 (S): CB 60.994 60.994 63.574 -2.580 RESID 62 (S): H 8.933 8.933 8.293 0.640 RESID 63 (L): N 120.142 120.142 119.238 0.904 RESID 63 (L): HA 4.315 4.315 4.603 -0.288 RESID 63 (L): C 175.462 175.462 176.532 -1.070 RESID 63 (L): CA 54.589 54.589 54.101 0.488 RESID 63 (L): CB 41.583 41.583 42.456 -0.873 RESID 63 (L): H 7.372 7.372 7.220 0.152 RESID 64 (D): N 124.723 124.723 119.933 4.790 RESID 64 (D): HA 4.308 4.308 4.450 -0.142 RESID 64 (D): C 174.405 174.405 174.702 -0.297 RESID 64 (D): CA 54.269 54.269 55.370 -1.101 RESID 64 (D): CB 39.892 39.892 40.269 -0.377 RESID 64 (D): H 8.122 8.122 7.970 0.152 RESID 65 (R): N 111.932 111.932 113.747 -1.815 RESID 65 (R): HA 4.648 4.648 4.159 0.489 RESID 65 (R): C 172.842 172.842 173.944 -1.102 RESID 65 (R): CA 54.327 54.327 54.740 -0.413 RESID 65 (R): CB 33.013 33.013 31.486 1.527 RESID 65 (R): H 7.434 7.434 8.165 -0.731 RESID 66 (Y): N 121.286 121.286 122.036 -0.750 RESID 66 (Y): HA 4.821 4.821 4.576 0.245 RESID 66 (Y): C 176.123 176.123 176.332 -0.209 RESID 66 (Y): CA 56.752 56.752 59.248 -2.496 RESID 66 (Y): CB 41.877 41.877 38.867 3.010 RESID 66 (Y): H 8.068 8.068 8.264 -0.196 RESID 67 (I): N 119.080 119.080 119.912 -0.832 RESID 67 (I): HA 4.620 4.620 4.816 -0.196 RESID 67 (I): CA 57.840 57.840 57.197 0.643 RESID 67 (I): CB 41.191 41.191 41.440 -0.249 RESID 67 (I): H 8.640 8.640 8.663 -0.023 RESID 68 (P): HA 4.772 4.772 4.936 -0.164 RESID 68 (P): CA 62.709 62.709 62.682 0.027 RESID 68 (P): CB 32.923 32.923 31.221 1.702 RESID 69 (V): N 120.668 120.668 116.827 3.841 RESID 69 (V): HA 4.764 4.764 4.572 0.192 RESID 69 (V): C 171.299 171.299 173.730 -2.431 RESID 69 (V): CA 60.758 60.758 59.343 1.415 RESID 69 (V): CB 36.158 36.158 35.828 0.330 RESID 69 (V): H 8.866 8.866 8.708 0.158 RESID 70 (E): N 127.352 127.352 121.071 6.281 RESID 70 (E): HA 4.694 4.694 4.995 -0.301 RESID 70 (E): C 176.084 176.084 175.134 0.950 RESID 70 (E): CA 55.438 55.438 55.112 0.326 RESID 70 (E): CB 31.941 31.941 31.807 0.134 RESID 70 (E): H 8.303 8.303 8.510 -0.207 RESID 71 (C): N 118.985 118.985 124.165 -5.180 RESID 71 (C): HA 5.283 5.283 5.012 0.271 RESID 71 (C): C 173.987 173.987 173.688 0.299 RESID 71 (C): CA 56.927 56.927 57.033 -0.106 RESID 71 (C): CB 32.056 32.056 31.728 0.328 RESID 71 (C): H 8.044 8.044 8.857 -0.813 RESID 72 (E): N 119.188 119.188 119.935 -0.747 RESID 72 (E): HA 4.550 4.550 4.505 0.045 RESID 72 (E): C 175.540 175.540 174.850 0.690 RESID 72 (E): CA 54.422 54.422 54.263 0.159 RESID 72 (E): CB 32.723 32.723 30.645 2.078 RESID 72 (E): H 8.651 8.651 8.870 -0.219 RESID 73 (A): N 128.127 128.127 127.581 0.546 RESID 73 (A): HA 4.894 4.894 4.453 0.441 RESID 73 (A): C 177.065 177.065 176.772 0.293 RESID 73 (A): CA 51.934 51.934 52.165 -0.231 RESID 73 (A): CB 19.744 19.744 19.425 0.318 RESID 73 (A): H 8.825 8.825 8.501 0.324 RESID 74 (H): N 120.049 120.049 123.595 -3.546 RESID 74 (H): HA 4.730 4.730 4.651 0.079 RESID 74 (H): C 173.973 173.973 175.212 -1.239 RESID 74 (H): CA 54.940 54.940 55.358 -0.418 RESID 74 (H): CB 32.641 32.641 33.085 -0.444 RESID 74 (H): H 8.813 8.813 8.715 0.098 RESID 75 (D): N 125.469 125.469 124.528 0.941 RESID 75 (D): HA 4.619 4.619 4.478 0.141 RESID 75 (D): CA 57.576 57.576 57.455 0.121 RESID 75 (D): CB 42.215 42.215 41.358 0.857 RESID 75 (D): H 8.951 8.951 8.917 0.034 RESID 76 (W): N 113.768 113.768 113.780 -0.012 RESID 76 (W): HA 5.455 5.455 5.067 0.388 RESID 76 (W): CA 54.833 54.833 56.626 -1.793 RESID 76 (W): CB 31.701 31.701 30.540 1.161 RESID 76 (W): H 7.574 7.574 7.448 0.126 RESID 77 (Y): N 122.650 122.650 121.228 1.422 RESID 77 (Y): CA 57.248 57.248 55.181 2.067 RESID 77 (Y): CB 33.700 33.700 41.414 -7.714 RESID 77 (Y): H 8.981 8.981 8.287 0.694 RESID 78 (P): HA 4.493 4.493 4.553 -0.060 RESID 78 (P): CA 62.242 62.242 62.917 -0.675 RESID 78 (P): CB 31.237 31.237 32.412 -1.175 RESID 79 (V): N 123.871 123.871 122.580 1.291 RESID 79 (V): HA 3.953 3.953 4.439 -0.486 RESID 79 (V): C 174.991 174.991 174.810 0.181 RESID 79 (V): CA 61.545 61.545 61.040 0.505 RESID 79 (V): CB 33.090 33.090 35.611 -2.521 RESID 79 (V): H 8.512 8.512 8.844 -0.332 RESID 80 (E): N 124.050 124.050 126.268 -2.218 RESID 80 (E): HA 4.072 4.072 4.536 -0.464 RESID 80 (E): C 175.607 175.607 175.689 -0.082 RESID 80 (E): CA 56.291 56.291 54.712 1.579 RESID 80 (E): CB 30.272 30.272 30.568 -0.296 RESID 80 (E): H 8.068 8.068 8.697 -0.629 RESID 81 (E): N 120.701 120.701 123.320 -2.619 RESID 81 (E): HA 4.194 4.194 4.190 0.004 RESID 81 (E): C 175.817 175.817 176.881 -1.064 RESID 81 (E): CA 57.390 57.390 57.443 -0.053 RESID 81 (E): CB 30.713 30.713 29.397 1.316 RESID 81 (E): H 8.751 8.751 8.649 0.102 RESID 82 (T): N 115.162 115.162 120.112 -4.950 RESID 82 (T): HA 4.688 4.688 4.574 0.114 RESID 82 (T): CA 60.041 60.041 60.975 -0.934 RESID 82 (T): CB 73.866 73.866 69.052 4.814 RESID 82 (T): H 8.631 8.631 8.491 0.140 RESID 83 (Q): N 116.650 116.650 121.258 -4.608 RESID 83 (Q): HA 4.629 4.629 3.847 0.782 RESID 83 (Q): CA 57.643 57.643 58.815 -1.172 RESID 83 (Q): CB 30.537 30.537 27.182 3.355 RESID 83 (Q): H 8.714 8.714 8.513 0.201 RESID 86 (P): HA 4.779 4.779 4.391 0.388 RESID 86 (P): CA 62.018 62.018 61.889 0.129 RESID 86 (P): CB 32.818 32.818 33.158 -0.340 RESID 87 (K): N 123.136 123.136 121.271 1.865 RESID 87 (K): HA 4.545 4.545 4.411 0.134 RESID 87 (K): C 176.411 176.411 176.157 0.254 RESID 87 (K): CA 57.800 57.800 56.775 1.025 RESID 87 (K): CB 32.322 32.322 31.844 0.478 RESID 87 (K): H 8.936 8.936 8.324 0.612 RESID 88 (H): N 119.788 119.788 122.806 -3.018 RESID 88 (H): HA 4.973 4.973 4.604 0.369 RESID 88 (H): C 171.431 171.431 172.867 -1.436 RESID 88 (H): CA 55.171 55.171 55.563 -0.392 RESID 88 (H): CB 29.695 29.695 33.572 -3.877 RESID 88 (H): H 8.490 8.490 8.478 0.012 RESID 89 (I): N 120.371 120.371 120.015 0.356 RESID 89 (I): HA 4.453 4.453 4.750 -0.297 RESID 89 (I): C 176.167 176.167 174.685 1.482 RESID 89 (I): CA 60.066 60.066 58.900 1.166 RESID 89 (I): CB 38.855 38.855 38.715 0.140 RESID 89 (I): H 8.417 8.417 8.159 0.258 RESID 90 (Q): N 122.913 122.913 123.733 -0.820 RESID 90 (Q): HA 5.313 5.313 4.129 1.184 RESID 90 (Q): CA 54.194 54.194 54.661 -0.467 RESID 90 (Q): CB 32.780 32.780 31.622 1.158 RESID 90 (Q): H 8.286 8.286 8.511 -0.225 RESID 91 (Y): N 117.779 117.779 115.884 1.895 RESID 91 (Y): HA 5.394 5.394 5.230 0.164 RESID 91 (Y): C 175.762 175.762 175.565 0.197 RESID 91 (Y): CA 56.672 56.672 56.136 0.536 RESID 91 (Y): CB 41.701 41.701 42.051 -0.350 RESID 91 (Y): H 8.086 8.086 8.464 -0.378 RESID 92 (N): N 113.182 113.182 116.019 -2.837 RESID 92 (N): HA 4.558 4.558 4.474 0.084 RESID 92 (N): C 172.369 172.369 173.799 -1.430 RESID 92 (N): CA 55.522 55.522 54.406 1.116 RESID 92 (N): CB 37.732 37.732 36.547 1.185 RESID 92 (N): H 8.529 8.529 8.888 -0.359 RESID 93 (L): N 117.359 117.359 118.903 -1.544 RESID 93 (L): HA 5.455 5.455 5.438 0.017 RESID 93 (L): C 177.709 177.709 175.688 2.021 RESID 93 (L): CA 54.341 54.341 53.703 0.638 RESID 93 (L): CB 47.006 47.006 46.374 0.631 RESID 93 (L): H 7.846 7.846 8.392 -0.546 RESID 94 (L): N 123.298 123.298 120.860 2.438 RESID 94 (L): HA 5.014 5.014 4.946 0.068 RESID 94 (L): C 175.771 175.771 175.744 0.027 RESID 94 (L): CA 53.889 53.889 54.376 -0.487 RESID 94 (L): CB 44.784 44.784 44.640 0.144 RESID 94 (L): H 9.155 9.155 8.171 0.984 RESID 95 (I): N 121.585 121.585 124.448 -2.863 RESID 95 (I): HA 5.166 5.166 4.762 0.404 RESID 95 (I): C 175.885 175.885 175.511 0.374 RESID 95 (I): CA 59.795 59.795 59.482 0.313 RESID 95 (I): CB 39.820 39.820 38.997 0.823 RESID 95 (I): H 8.920 8.920 7.812 1.108 RESID 96 (G): N 115.891 115.891 115.150 0.741 RESID 96 (G): C 171.937 171.937 172.540 -0.603 RESID 96 (G): CA 44.865 44.865 44.343 0.522 RESID 96 (G): H 9.223 9.223 9.111 0.112 RESID 97 (E): N 119.340 119.340 125.389 -6.049 RESID 97 (E): HA 4.831 4.831 4.053 0.778 RESID 97 (E): C 175.567 175.567 176.026 -0.459 RESID 97 (E): CA 55.736 55.736 56.501 -0.765 RESID 97 (E): CB 31.009 31.009 29.804 1.205 RESID 97 (E): H 8.197 8.197 8.544 -0.347 RESID 98 (G): N 113.912 113.912 113.308 0.604 RESID 98 (G): CA 45.089 45.089 43.781 1.308 RESID 98 (G): H 7.767 7.767 7.495 0.272 RESID 99 (P): HA 4.347 4.347 4.590 -0.243 RESID 99 (P): CA 62.396 62.396 62.467 -0.070 RESID 99 (P): CB 32.558 32.558 32.816 -0.259 RESID 100 (C): N 122.972 122.972 120.104 2.868 RESID 100 (C): HA 4.567 4.567 4.693 -0.126 RESID 100 (C): C 172.077 172.077 174.483 -2.406 RESID 100 (C): CA 60.097 60.097 56.790 3.307 RESID 100 (C): CB 28.063 28.063 27.600 0.463 RESID 100 (C): H 8.219 8.219 8.203 0.016 RESID 101 (V): N 123.973 123.973 124.301 -0.328 RESID 101 (V): HA 4.888 4.888 4.127 0.761 RESID 101 (V): CA 58.947 58.947 61.783 -2.836 RESID 101 (V): CB 32.322 32.322 32.602 -0.280 RESID 101 (V): H 8.662 8.662 8.020 0.642 RESID 103 (G): C 175.333 175.333 174.404 0.929 RESID 103 (G): CA 45.683 45.683 45.194 0.489 RESID 104 (D): N 121.740 121.740 122.341 -0.601 RESID 104 (D): HA 4.836 4.836 4.478 0.358 RESID 104 (D): C 176.601 176.601 175.742 0.859 RESID 104 (D): CA 54.700 54.700 55.259 -0.559 RESID 104 (D): CB 41.322 41.322 41.183 0.139 RESID 104 (D): H 8.217 8.217 7.955 0.262 RESID 105 (A): N 121.750 121.750 120.853 0.897 RESID 105 (A): HA 3.707 3.707 3.915 -0.208 RESID 105 (A): C 175.218 175.218 177.497 -2.279 RESID 105 (A): CA 54.002 54.002 53.541 0.461 RESID 105 (A): CB 18.021 18.021 18.621 -0.600 RESID 105 (A): H 7.672 7.672 8.128 -0.456 RESID 106 (G): N 110.675 110.675 110.597 0.078 RESID 106 (G): C 174.112 174.112 174.680 -0.568 RESID 106 (G): CA 45.354 45.354 44.681 0.673 RESID 106 (G): H 8.781 8.781 7.981 0.800 RESID 107 (G): N 104.052 104.052 110.035 -5.983 RESID 107 (G): C 173.970 173.970 174.458 -0.488 RESID 107 (G): CA 46.405 46.405 45.035 1.370 RESID 107 (G): H 7.727 7.727 7.681 0.046 RESID 108 (K): N 122.212 122.212 125.285 -3.073 RESID 108 (K): HA 4.442 4.442 4.288 0.154 RESID 108 (K): C 175.056 175.056 175.754 -0.698 RESID 108 (K): CA 58.497 58.497 56.847 1.650 RESID 108 (K): CB 36.053 36.053 33.328 2.725 RESID 108 (K): H 8.553 8.553 8.434 0.119 RESID 109 (L): N 119.300 119.300 128.052 -8.752 RESID 109 (L): HA 4.881 4.881 5.259 -0.378 RESID 109 (L): C 175.017 175.017 174.587 0.430 RESID 109 (L): CA 53.372 53.372 53.844 -0.472 RESID 109 (L): CB 43.275 43.275 43.736 -0.461 RESID 109 (L): H 8.065 8.065 9.014 -0.949 RESID 110 (L): N 126.757 126.757 127.714 -0.957 RESID 110 (L): HA 5.498 5.498 4.986 0.512 RESID 110 (L): C 176.125 176.125 175.951 0.174 RESID 110 (L): CA 55.318 55.318 54.158 1.160 RESID 110 (L): CB 44.799 44.799 44.455 0.344 RESID 110 (L): H 9.450 9.450 9.113 0.337 RESID 111 (C): N 118.897 118.897 120.546 -1.649 RESID 111 (C): HA 5.254 5.254 4.826 0.428 RESID 111 (C): C 177.063 177.063 175.786 1.277 RESID 111 (C): CA 57.201 57.201 56.449 0.752 RESID 111 (C): CB 32.532 32.532 30.854 1.678 RESID 111 (C): H 8.575 8.575 8.707 -0.132 RESID 112 (R): N 116.382 116.382 120.101 -3.719 RESID 112 (R): HA 3.918 3.918 3.903 0.015 RESID 112 (R): C 176.892 176.892 177.462 -0.570 RESID 112 (R): CA 59.714 59.714 58.623 1.091 RESID 112 (R): CB 29.874 29.874 29.297 0.577 RESID 112 (R): H 8.350 8.350 8.605 -0.255 RESID 113 (H): N 121.579 121.579 114.164 7.415 RESID 113 (H): HA 4.480 4.480 4.701 -0.221 RESID 113 (H): C 175.439 175.439 175.691 -0.252 RESID 113 (H): CA 58.739 58.739 56.346 2.393 RESID 113 (H): CB 31.050 31.050 30.789 0.261 RESID 113 (H): H 10.445 10.445 7.187 3.258 RESID 114 (G): N 108.273 108.273 105.433 2.840 RESID 114 (G): C 169.307 169.307 173.080 -3.773 RESID 114 (G): CA 45.413 45.413 44.869 0.544 RESID 114 (G): H 7.689 7.689 7.500 0.189 RESID 115 (V): N 120.998 120.998 122.268 -1.270 RESID 115 (V): HA 4.476 4.476 4.072 0.404 RESID 115 (V): C 173.881 173.881 176.483 -2.602 RESID 115 (V): CA 62.513 62.513 64.811 -2.298 RESID 115 (V): CB 32.113 32.113 31.854 0.259 RESID 115 (V): H 8.455 8.455 8.423 0.032 RESID 116 (I): N 114.566 114.566 117.970 -3.404 RESID 116 (I): HA 4.603 4.603 4.529 0.074 RESID 116 (I): C 175.445 175.445 174.365 1.080 RESID 116 (I): CA 61.470 61.470 60.076 1.394 RESID 116 (I): CB 40.782 40.782 38.540 2.242 RESID 116 (I): H 8.460 8.460 9.098 -0.638 RESID 117 (G): N 106.195 106.195 107.786 -1.591 RESID 117 (G): C 171.664 171.664 171.954 -0.290 RESID 117 (G): CA 46.303 46.303 45.596 0.707 RESID 117 (G): H 7.827 7.827 7.507 0.320 RESID 118 (I): N 109.501 109.501 116.088 -6.587 RESID 118 (I): HA 5.611 5.611 5.618 -0.007 RESID 118 (I): C 176.642 176.642 175.370 1.272 RESID 118 (I): CA 58.787 58.787 57.670 1.117 RESID 118 (I): CB 43.351 43.351 41.839 1.512 RESID 118 (I): H 7.571 7.571 7.922 -0.351 RESID 119 (I): N 124.258 124.258 120.316 3.942 RESID 119 (I): HA 3.774 3.774 3.518 0.256 RESID 119 (I): C 177.447 177.447 176.675 0.772 RESID 119 (I): CA 64.399 64.399 61.632 2.767 RESID 119 (I): CB 39.393 39.393 36.411 2.982 RESID 119 (I): H 9.465 9.465 8.083 1.382 RESID 120 (T): N 122.153 122.153 123.783 -1.630 RESID 120 (T): HA 4.670 4.670 4.360 0.310 RESID 120 (T): C 171.416 171.416 174.057 -2.641 RESID 120 (T): CA 61.440 61.440 61.346 0.094 RESID 120 (T): CB 70.455 70.455 69.792 0.663 RESID 120 (T): H 9.400 9.400 8.059 1.341 RESID 121 (A): N 124.014 124.014 121.286 2.728 RESID 121 (A): HA 4.583 4.583 4.493 0.090 RESID 121 (A): C 173.695 173.695 174.961 -1.266 RESID 121 (A): CA 51.833 51.833 51.917 -0.084 RESID 121 (A): CB 22.523 22.523 20.472 2.051 RESID 121 (A): H 7.885 7.885 7.126 0.759 RESID 122 (G): N 103.252 103.252 105.452 -2.200 RESID 122 (G): C 172.124 172.124 173.625 -1.501 RESID 122 (G): CA 45.917 45.917 45.197 0.721 RESID 122 (G): H 7.828 7.828 8.171 -0.343 RESID 123 (G): N 107.688 107.688 107.215 0.473 RESID 123 (G): C 174.470 174.470 173.080 1.390 RESID 123 (G): CA 45.051 45.051 45.153 -0.102 RESID 123 (G): H 8.285 8.285 8.691 -0.406 RESID 124 (D): N 120.288 120.288 119.052 1.236 RESID 124 (D): HA 4.621 4.621 4.214 0.407 RESID 124 (D): C 176.061 176.061 176.843 -0.782 RESID 124 (D): CA 55.465 55.465 54.862 0.603 RESID 124 (D): CB 40.111 40.111 39.862 0.249 RESID 124 (D): H 9.054 9.054 7.829 1.225 RESID 125 (G): N 105.482 105.482 107.552 -2.070 RESID 125 (G): C 174.566 174.566 172.782 1.784 RESID 125 (G): CA 45.493 45.493 45.586 -0.093 RESID 125 (G): H 8.567 8.567 8.682 -0.115 RESID 126 (H): N 117.677 117.677 117.987 -0.310 RESID 126 (H): HA 5.449 5.449 5.227 0.222 RESID 126 (H): C 172.058 172.058 173.425 -1.367 RESID 126 (H): CA 54.653 54.653 55.157 -0.504 RESID 126 (H): CB 31.709 31.709 32.674 -0.965 RESID 126 (H): H 7.852 7.852 7.530 0.322 RESID 127 (V): N 121.145 121.145 124.862 -3.717 RESID 127 (V): HA 4.230 4.230 4.336 -0.106 RESID 127 (V): C 170.317 170.317 173.617 -3.300 RESID 127 (V): CA 60.125 60.125 60.056 0.069 RESID 127 (V): CB 34.681 34.681 34.551 0.130 RESID 127 (V): H 8.857 8.857 9.013 -0.156 RESID 128 (A): N 127.867 127.867 131.670 -3.803 RESID 128 (A): HA 5.222 5.222 4.898 0.324 RESID 128 (A): C 175.506 175.506 175.811 -0.305 RESID 128 (A): CA 49.199 49.199 50.596 -1.397 RESID 128 (A): CB 21.731 21.731 20.976 0.755 RESID 128 (A): H 8.400 8.400 8.562 -0.162 RESID 129 (F): N 121.202 121.202 118.348 2.854 RESID 129 (F): HA 5.301 5.301 5.169 0.132 RESID 129 (F): C 176.082 176.082 175.614 0.468 RESID 129 (F): CA 54.759 54.759 56.742 -1.983 RESID 129 (F): CB 41.372 41.372 43.819 -2.447 RESID 129 (F): H 9.689 9.689 8.247 1.442 RESID 130 (T): N 121.809 121.809 119.114 2.695 RESID 130 (T): HA 4.573 4.573 4.436 0.137 RESID 130 (T): C 173.050 173.050 174.497 -1.447 RESID 130 (T): CA 63.487 63.487 62.161 1.326 RESID 130 (T): CB 70.852 70.852 69.405 1.447 RESID 130 (T): H 8.848 8.848 8.765 0.083 RESID 131 (D): N 128.382 128.382 129.711 -1.329 RESID 131 (D): HA 4.915 4.915 4.592 0.323 RESID 131 (D): C 175.616 175.616 176.376 -0.760 RESID 131 (D): CA 52.924 52.924 55.078 -2.155 RESID 131 (D): CB 41.513 41.513 40.550 0.963 RESID 131 (D): H 8.722 8.722 8.651 0.071 RESID 132 (L): N 123.250 123.250 127.522 -4.272 RESID 132 (L): HA 4.325 4.325 4.037 0.288 RESID 132 (L): C 179.704 179.704 177.261 2.443 RESID 132 (L): CA 55.286 55.286 54.939 0.347 RESID 132 (L): CB 42.640 42.640 42.108 0.532 RESID 132 (L): H 8.788 8.788 7.961 0.827 RESID 133 (R): N 119.561 119.561 120.980 -1.419 RESID 133 (R): HA 3.977 3.977 4.146 -0.169 RESID 133 (R): C 177.476 177.476 176.365 1.111 RESID 133 (R): CA 61.799 61.799 60.970 0.829 RESID 133 (R): CB 27.601 27.601 28.094 -0.493 RESID 133 (R): H 8.961 8.961 7.726 1.235 RESID 134 (P): HA 4.284 4.284 4.410 -0.126 RESID 134 (P): C 175.695 175.695 177.890 -2.195 RESID 134 (P): CA 64.508 64.508 64.911 -0.403 RESID 134 (P): CB 31.008 31.008 31.360 -0.352 RESID 135 (Y): N 114.745 114.745 116.925 -2.180 RESID 135 (Y): HA 4.420 4.420 4.319 0.101 RESID 135 (Y): C 175.146 175.146 176.209 -1.063 RESID 135 (Y): CA 57.322 57.322 60.189 -2.867 RESID 135 (Y): CB 39.549 39.549 37.948 1.601 RESID 135 (Y): H 7.419 7.419 8.017 -0.598 RESID 136 (N): N 119.088 119.088 115.921 3.167 RESID 136 (N): HA 4.622 4.622 4.894 -0.272 RESID 136 (N): C 175.650 175.650 175.320 0.330 RESID 136 (N): CA 53.601 53.601 52.275 1.326 RESID 136 (N): CB 38.741 38.741 40.310 -1.569 RESID 136 (N): H 7.245 7.245 7.534 -0.289 RESID 137 (I): N 126.031 126.031 122.214 3.817 RESID 137 (I): HA 4.135 4.135 4.310 -0.175 RESID 137 (I): C 175.636 175.636 176.346 -0.710 RESID 137 (I): CA 61.215 61.215 60.055 1.160 RESID 137 (I): CB 38.380 38.380 35.656 2.724 RESID 137 (I): H 7.849 7.849 8.481 -0.632 RESID 138 (K): N 125.271 125.271 126.506 -1.235 RESID 138 (K): HA 4.368 4.368 4.071 0.297 RESID 138 (K): C 176.110 176.110 176.362 -0.252 RESID 138 (K): CA 55.906 55.906 58.772 -2.866 RESID 138 (K): CB 33.564 33.564 32.474 1.090 RESID 138 (K): H 8.171 8.171 8.430 -0.259 RESID 139 (A): N 124.226 124.226 119.652 4.574 RESID 139 (A): HA 4.384 4.384 4.338 0.046 RESID 139 (A): C 177.788 177.788 176.236 1.552 RESID 139 (A): CA 52.522 52.522 52.158 0.364 RESID 139 (A): CB 19.531 19.531 19.207 0.324 RESID 139 (A): H 8.207 8.207 7.844 0.363 RESID 140 (T): N 112.869 112.869 112.915 -0.046 RESID 140 (T): HA 4.390 4.390 4.760 -0.370 RESID 140 (T): C 174.522 174.522 174.107 0.415 RESID 140 (T): CA 61.685 61.685 60.754 0.931 RESID 140 (T): CB 69.961 69.961 70.882 -0.922 RESID 140 (T): H 8.094 8.094 7.907 0.187 RESID 141 (S): N 118.138 118.138 115.571 2.567 RESID 141 (S): HA 4.500 4.500 4.675 -0.175 RESID 141 (S): C 173.503 173.503 173.953 -0.450 RESID 141 (S): CA 58.315 58.315 57.654 0.661 RESID 141 (S): CB 64.039 64.039 64.144 -0.105 RESID 141 (S): H 8.209 8.209 8.336 -0.127 N HA C CA CB H RESID 3 (S): -1.488 -1.270 -1.617 -1.292 -0.759 0.369 RESID 4 (D): -1.787 -0.036 2.101 0.141 1.273 -1.654 RESID 5 (L): 8.081 0.035 -0.840 -0.626 -0.023 0.410 RESID 6 (F): ----- 0.815 0.063 -3.677 0.822 ----- RESID 7 (V): -0.382 0.422 0.281 1.145 0.845 -0.171 RESID 8 (H): 9.447 0.681 -0.557 -0.862 2.274 2.554 RESID 9 (T): 1.823 0.482 0.656 -1.037 1.553 0.570 RESID 10 (E): -10.519 0.273 0.554 0.403 1.489 0.190 RESID 11 (Q): -8.961 -0.178 1.377 0.706 0.783 -0.331 RESID 12 (A): -1.030 -0.345 -1.437 1.942 1.732 -0.725 RESID 13 (I): -6.338 0.738 -0.927 -0.260 2.524 0.742 RESID 14 (Y): -3.120 -0.237 -1.936 -0.562 0.338 0.917 RESID 15 (K): ----- 1.746 ----- 2.750 -1.538 -0.727 RESID 16 (N): -9.000 0.329 0.090 0.631 -0.980 0.038 RESID 17 (A): -1.751 -0.848 0.616 -0.670 -1.531 -1.414 RESID 18 (H): -6.745 0.008 -1.775 -0.288 -2.619 -0.559 RESID 19 (L): -2.074 -0.037 -1.058 -1.618 -0.850 -0.840 RESID 20 (T): 6.664 0.311 -3.663 -3.421 -0.877 -0.066 RESID 21 (T): -6.147 1.080 ----- -2.435 2.571 0.647 RESID 22 (P): ----- -0.119 -0.629 0.577 -0.053 ----- RESID 23 (N): 1.936 0.504 0.113 -2.699 2.763 0.817 RESID 24 (D): 3.183 -0.310 1.798 2.472 -0.596 0.466 RESID 25 (Q): -2.147 0.136 1.351 -1.263 -0.280 0.607 RESID 26 (T): 12.372 0.681 0.270 2.115 -0.400 0.091 RESID 27 (I): 10.419 -0.162 0.660 0.513 0.602 1.382 RESID 28 (L): -1.587 -0.183 -1.288 1.057 1.294 0.362 RESID 29 (L): 4.739 -0.244 -0.911 0.418 -0.918 0.536 RESID 30 (A): 5.701 0.244 1.133 -1.069 -2.852 0.795 RESID 31 (L): 2.071 0.261 ----- 2.623 0.471 -0.255 RESID 32 (T): ----- 0.175 -0.992 -2.068 -0.344 -0.037 RESID 33 (A): 4.013 0.928 0.038 -0.322 0.301 -0.007 RESID 34 (D): -0.626 -0.181 0.337 -0.267 0.927 0.295 RESID 35 (L): 0.464 0.240 -2.062 -0.259 1.979 0.177 RESID 36 (Q): 8.365 0.065 -1.149 1.332 -0.698 0.095 RESID 37 (I): 4.026 0.039 0.502 0.129 -0.541 0.693 RESID 38 (D): 2.195 0.279 0.599 0.838 -1.409 0.514 RESID 39 (G): 0.596 ----- -1.164 0.737 ----- 0.221 RESID 40 (C): -4.782 0.218 ----- -3.397 -0.343 -0.416 RESID 41 (D): -1.747 -0.135 ----- 0.494 0.225 -0.008 RESID 42 (Q): -1.029 0.284 ----- -0.885 1.675 -0.232 RESID 43 (P): ----- -0.029 ----- 0.372 0.071 ----- RESID 44 (G): -2.393 ----- ----- 0.938 ----- 0.071 RESID 45 (P): ----- 0.136 ----- 0.223 1.312 ----- RESID 46 (D): -0.905 0.306 -0.463 -0.815 2.550 0.075 RESID 47 (N): -3.134 0.039 -2.024 0.738 2.365 0.302 RESID 48 (I): 1.797 1.295 ----- -3.562 1.950 0.050 RESID 49 (P): ----- 0.122 ----- -0.424 1.448 ----- RESID 50 (D): -0.112 -0.099 -0.112 -1.576 -0.976 -0.709 RESID 51 (C): 0.322 -0.226 0.970 -0.696 1.829 -0.795 RESID 52 (D): -11.897 0.066 1.849 -0.892 0.543 -0.608 RESID 53 (C): -1.501 -0.180 1.642 3.841 3.234 -0.203 RESID 54 (T): -3.212 -0.233 -2.880 -3.136 -0.289 0.671 RESID 55 (S): -5.255 0.086 -1.567 -1.029 2.926 -0.517 RESID 56 (G): -6.023 ----- -0.121 2.768 ----- 0.046 RESID 57 (C): 6.254 0.053 -2.137 -2.431 1.640 1.018 RESID 58 (Y): -0.793 0.695 -1.286 -0.151 2.853 0.333 RESID 59 (Y): -5.346 -0.435 -0.926 -0.484 1.107 0.191 RESID 60 (S): -0.034 -0.037 -0.946 -2.774 -0.379 -1.077 RESID 61 (R): 2.669 -0.477 1.477 0.799 -0.947 0.111 RESID 62 (S): 2.006 -0.283 2.560 -0.194 -2.580 0.640 RESID 63 (L): 0.904 -0.288 -1.070 0.488 -0.873 0.152 RESID 64 (D): 4.790 -0.142 -0.297 -1.101 -0.377 0.152 RESID 65 (R): -1.815 0.489 -1.102 -0.413 1.527 -0.731 RESID 66 (Y): -0.750 0.245 -0.209 -2.496 3.010 -0.196 RESID 67 (I): -0.832 -0.196 ----- 0.643 -0.249 -0.023 RESID 68 (P): ----- -0.164 ----- 0.027 1.702 ----- RESID 69 (V): 3.841 0.192 -2.431 1.415 0.330 0.158 RESID 70 (E): 6.281 -0.301 0.950 0.326 0.134 -0.207 RESID 71 (C): -5.180 0.271 0.299 -0.106 0.328 -0.813 RESID 72 (E): -0.747 0.045 0.690 0.159 2.078 -0.219 RESID 73 (A): 0.546 0.441 0.293 -0.231 0.318 0.324 RESID 74 (H): -3.546 0.079 -1.239 -0.418 -0.444 0.098 RESID 75 (D): 0.941 0.141 ----- 0.121 0.857 0.034 RESID 76 (W): -0.012 0.388 ----- -1.793 1.161 0.126 RESID 77 (Y): 1.422 ----- ----- 2.067 -7.714 0.694 RESID 78 (P): ----- -0.060 ----- -0.675 -1.175 ----- RESID 79 (V): 1.291 -0.486 0.181 0.505 -2.521 -0.332 RESID 80 (E): -2.218 -0.464 -0.082 1.579 -0.296 -0.629 RESID 81 (E): -2.619 0.004 -1.064 -0.053 1.316 0.102 RESID 82 (T): -4.950 0.114 ----- -0.934 4.814 0.140 RESID 83 (Q): -4.608 0.782 ----- -1.172 3.355 0.201 RESID 86 (P): ----- 0.388 ----- 0.129 -0.340 ----- RESID 87 (K): 1.865 0.134 0.254 1.025 0.478 0.612 RESID 88 (H): -3.018 0.369 -1.436 -0.392 -3.877 0.012 RESID 89 (I): 0.356 -0.297 1.482 1.166 0.140 0.258 RESID 90 (Q): -0.820 1.184 ----- -0.467 1.158 -0.225 RESID 91 (Y): 1.895 0.164 0.197 0.536 -0.350 -0.378 RESID 92 (N): -2.837 0.084 -1.430 1.116 1.185 -0.359 RESID 93 (L): -1.544 0.017 2.021 0.638 0.631 -0.546 RESID 94 (L): 2.438 0.068 0.027 -0.487 0.144 0.984 RESID 95 (I): -2.863 0.404 0.374 0.313 0.823 1.108 RESID 96 (G): 0.741 ----- -0.603 0.522 ----- 0.112 RESID 97 (E): -6.049 0.778 -0.459 -0.765 1.205 -0.347 RESID 98 (G): 0.604 ----- ----- 1.308 ----- 0.272 RESID 99 (P): ----- -0.243 ----- -0.070 -0.259 ----- RESID 100 (C): 2.868 -0.126 -2.406 3.307 0.463 0.016 RESID 101 (V): -0.328 0.761 ----- -2.836 -0.280 0.642 RESID 103 (G): ----- ----- 0.929 0.489 ----- ----- RESID 104 (D): -0.601 0.358 0.859 -0.559 0.139 0.262 RESID 105 (A): 0.897 -0.208 -2.279 0.461 -0.600 -0.456 RESID 106 (G): 0.078 ----- -0.568 0.673 ----- 0.800 RESID 107 (G): -5.983 ----- -0.488 1.370 ----- 0.046 RESID 108 (K): -3.073 0.154 -0.698 1.650 2.725 0.119 RESID 109 (L): -8.752 -0.378 0.430 -0.472 -0.461 -0.949 RESID 110 (L): -0.957 0.512 0.174 1.160 0.344 0.337 RESID 111 (C): -1.649 0.428 1.277 0.752 1.678 -0.132 RESID 112 (R): -3.719 0.015 -0.570 1.091 0.577 -0.255 RESID 113 (H): 7.415 -0.221 -0.252 2.393 0.261 3.258 RESID 114 (G): 2.840 ----- -3.773 0.544 ----- 0.189 RESID 115 (V): -1.270 0.404 -2.602 -2.298 0.259 0.032 RESID 116 (I): -3.404 0.074 1.080 1.394 2.242 -0.638 RESID 117 (G): -1.591 ----- -0.290 0.707 ----- 0.320 RESID 118 (I): -6.587 -0.007 1.272 1.117 1.512 -0.351 RESID 119 (I): 3.942 0.256 0.772 2.767 2.982 1.382 RESID 120 (T): -1.630 0.310 -2.641 0.094 0.663 1.341 RESID 121 (A): 2.728 0.090 -1.266 -0.084 2.051 0.759 RESID 122 (G): -2.200 ----- -1.501 0.721 ----- -0.343 RESID 123 (G): 0.473 ----- 1.390 -0.102 ----- -0.406 RESID 124 (D): 1.236 0.407 -0.782 0.603 0.249 1.225 RESID 125 (G): -2.070 ----- 1.784 -0.093 ----- -0.115 RESID 126 (H): -0.310 0.222 -1.367 -0.504 -0.965 0.322 RESID 127 (V): -3.717 -0.106 -3.300 0.069 0.130 -0.156 RESID 128 (A): -3.803 0.324 -0.305 -1.397 0.755 -0.162 RESID 129 (F): 2.854 0.132 0.468 -1.983 -2.447 1.442 RESID 130 (T): 2.695 0.137 -1.447 1.326 1.447 0.083 RESID 131 (D): -1.329 0.323 -0.760 -2.155 0.963 0.071 RESID 132 (L): -4.272 0.288 2.443 0.347 0.532 0.827 RESID 133 (R): -1.419 -0.169 1.111 0.829 -0.493 1.235 RESID 134 (P): ----- -0.126 -2.195 -0.403 -0.352 ----- RESID 135 (Y): -2.180 0.101 -1.063 -2.867 1.601 -0.598 RESID 136 (N): 3.167 -0.272 0.330 1.326 -1.569 -0.289 RESID 137 (I): 3.817 -0.175 -0.710 1.160 2.724 -0.632 RESID 138 (K): -1.235 0.297 -0.252 -2.866 1.090 -0.259 RESID 139 (A): 4.574 0.046 1.552 0.364 0.324 0.363 RESID 140 (T): -0.046 -0.370 0.415 0.931 -0.922 0.187 RESID 141 (S): 2.567 -0.175 -0.450 0.661 -0.105 -0.127 DATA CS_STAT_INFO N RMS: 4.143 ppm Count: 123 Average Difference: 0.400 +/- 4.140 ppm DATA CS_STAT_INFO HA RMS: 0.441 ppm Count: 149 Average Difference: -0.089 +/- 0.433 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 113 Average Difference: 0.287 +/- 1.331 ppm DATA CS_STAT_INFO CA RMS: 1.472 ppm Count: 137 Average Difference: 0.007 +/- 1.478 ppm DATA CS_STAT_INFO CB RMS: 1.662 ppm Count: 124 Average Difference: -0.430 +/- 1.612 ppm DATA CS_STAT_INFO HN RMS: 0.681 ppm Count: 125 Average Difference: -0.125 +/- 0.672 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.485 -0.125 RESID 2 (P): C 178.185 178.185 177.041 1.144 RESID 2 (P): CA 65.722 65.722 63.940 1.782 RESID 2 (P): CB 33.078 33.078 32.527 0.551 RESID 3 (S): N 112.403 112.403 112.335 0.068 RESID 3 (S): HA 3.136 3.136 4.566 -1.431 RESID 3 (S): C 172.101 172.101 173.405 -1.304 RESID 3 (S): CA 57.421 57.421 58.568 -1.147 RESID 3 (S): CB 62.812 62.812 63.941 -1.129 RESID 3 (S): H 8.494 8.494 8.105 0.389 RESID 4 (D): N 119.024 119.024 121.255 -2.231 RESID 4 (D): HA 4.438 4.438 5.041 -0.603 RESID 4 (D): C 177.371 177.371 174.976 2.395 RESID 4 (D): CA 54.800 54.800 53.692 1.108 RESID 4 (D): CB 41.495 41.495 41.484 0.011 RESID 4 (D): H 6.841 6.841 7.965 -1.124 RESID 5 (L): N 129.426 129.426 116.513 12.913 RESID 5 (L): HA 4.526 4.526 4.509 0.017 RESID 5 (L): C 176.246 176.246 174.077 2.169 RESID 5 (L): CA 54.010 54.010 53.960 0.050 RESID 5 (L): CB 40.690 40.690 40.622 0.068 RESID 5 (L): H 8.781 8.781 7.867 0.914 RESID 6 (F): HA 4.842 4.842 4.648 0.194 RESID 6 (F): C 174.584 174.584 176.115 -1.531 RESID 6 (F): CA 56.782 56.782 56.596 0.186 RESID 6 (F): CB 39.576 39.576 40.080 -0.504 RESID 7 (V): N 118.923 118.923 121.440 -2.517 RESID 7 (V): HA 4.528 4.528 4.079 0.449 RESID 7 (V): C 173.989 173.989 174.686 -0.697 RESID 7 (V): CA 61.571 61.571 60.862 0.709 RESID 7 (V): CB 34.826 34.826 33.697 1.129 RESID 7 (V): H 8.586 8.586 8.421 0.165 RESID 8 (H): N 132.990 132.990 119.135 13.855 RESID 8 (H): HA 5.997 5.997 5.199 0.798 RESID 8 (H): C 174.184 174.184 174.552 -0.368 RESID 8 (H): CA 53.113 53.113 54.075 -0.962 RESID 8 (H): CB 33.889 33.889 30.696 3.193 RESID 8 (H): H 10.809 10.809 7.968 2.841 RESID 9 (T): N 118.112 118.112 116.213 1.899 RESID 9 (T): HA 5.343 5.343 4.868 0.475 RESID 9 (T): C 175.788 175.788 175.049 0.739 RESID 9 (T): CA 59.768 59.768 61.180 -1.412 RESID 9 (T): CB 70.673 70.673 70.333 0.340 RESID 9 (T): H 9.512 9.512 8.762 0.750 RESID 10 (E): N 117.927 117.927 125.221 -7.294 RESID 10 (E): HA 4.096 4.096 3.751 0.345 RESID 10 (E): C 176.321 176.321 176.271 0.050 RESID 10 (E): CA 59.900 59.900 59.522 0.378 RESID 10 (E): CB 29.983 29.983 27.850 2.133 RESID 10 (E): H 8.812 8.812 9.323 -0.511 RESID 11 (Q): N 110.877 110.877 119.530 -8.653 RESID 11 (Q): HA 4.621 4.621 4.935 -0.314 RESID 11 (Q): C 175.391 175.391 173.726 1.665 RESID 11 (Q): CA 56.071 56.071 55.173 0.898 RESID 11 (Q): CB 31.963 31.963 31.587 0.376 RESID 11 (Q): H 7.797 7.797 8.314 -0.517 RESID 12 (A): N 122.143 122.143 122.987 -0.844 RESID 12 (A): HA 5.049 5.049 5.416 -0.367 RESID 12 (A): C 174.293 174.293 175.770 -1.477 RESID 12 (A): CA 51.943 51.943 50.142 1.802 RESID 12 (A): CB 23.177 23.177 21.702 1.475 RESID 12 (A): H 7.814 7.814 8.290 -0.476 RESID 13 (I): N 119.589 119.589 126.675 -7.086 RESID 13 (I): HA 5.399 5.399 4.689 0.710 RESID 13 (I): C 174.295 174.295 175.011 -0.716 RESID 13 (I): CA 60.102 60.102 60.089 0.013 RESID 13 (I): CB 41.080 41.080 38.609 2.471 RESID 13 (I): H 9.206 9.206 8.677 0.529 RESID 14 (Y): N 127.337 127.337 129.307 -1.970 RESID 14 (Y): HA 4.853 4.853 4.696 0.157 RESID 14 (Y): C 172.793 172.793 175.216 -2.423 RESID 14 (Y): CA 56.784 56.784 58.339 -1.555 RESID 14 (Y): CB 39.797 39.797 39.389 0.408 RESID 14 (Y): H 9.794 9.794 9.033 0.761 RESID 15 (K): HA 4.372 4.372 4.678 -0.306 RESID 15 (K): CA 55.924 55.924 54.292 1.632 RESID 15 (K): CB 33.563 33.563 36.925 -3.362 RESID 15 (K): H 7.550 7.550 8.237 -0.687 RESID 16 (N): N 107.943 107.943 121.547 -13.604 RESID 16 (N): HA 5.098 5.098 4.497 0.601 RESID 16 (N): C 176.475 176.475 176.762 -0.287 RESID 16 (N): CA 54.072 54.072 53.939 0.133 RESID 16 (N): CB 38.619 38.619 37.776 0.843 RESID 16 (N): H 8.156 8.156 8.823 -0.667 RESID 17 (A): N 127.319 127.319 128.651 -1.332 RESID 17 (A): HA 3.608 3.608 4.120 -0.512 RESID 17 (A): C 180.081 180.081 178.745 1.336 RESID 17 (A): CA 54.282 54.282 54.764 -0.482 RESID 17 (A): CB 17.646 17.646 18.949 -1.303 RESID 17 (A): H 7.573 7.573 8.184 -0.611 RESID 18 (H): N 108.625 108.625 113.863 -5.238 RESID 18 (H): HA 4.504 4.504 4.523 -0.019 RESID 18 (H): C 174.182 174.182 176.298 -2.116 RESID 18 (H): CA 57.782 57.782 57.934 -0.152 RESID 18 (H): CB 26.798 26.798 29.774 -2.976 RESID 18 (H): H 8.118 8.118 7.824 0.294 RESID 19 (L): N 117.682 117.682 120.969 -3.287 RESID 19 (L): HA 4.444 4.444 4.535 -0.091 RESID 19 (L): C 175.795 175.795 177.686 -1.891 RESID 19 (L): CA 53.309 53.309 55.463 -2.154 RESID 19 (L): CB 42.366 42.366 42.736 -0.370 RESID 19 (L): H 6.677 6.677 7.291 -0.614 RESID 20 (T): N 116.187 116.187 110.627 5.560 RESID 20 (T): HA 4.700 4.700 4.445 0.255 RESID 20 (T): C 171.105 171.105 175.321 -4.216 RESID 20 (T): CA 58.570 58.570 62.440 -3.870 RESID 20 (T): CB 69.724 69.724 70.023 -0.299 RESID 20 (T): H 7.399 7.399 7.614 -0.215 RESID 21 (T): N 114.194 114.194 120.431 -6.237 RESID 21 (T): HA 5.124 5.124 4.075 1.049 RESID 21 (T): CA 58.991 58.991 62.172 -3.181 RESID 21 (T): CB 71.564 71.564 68.876 2.688 RESID 21 (T): H 8.410 8.410 7.806 0.604 RESID 22 (P): HA 4.432 4.432 4.531 -0.099 RESID 22 (P): C 175.895 175.895 177.031 -1.136 RESID 22 (P): CA 63.390 63.390 62.688 0.702 RESID 22 (P): CB 32.203 32.203 32.365 -0.162 RESID 23 (N): N 119.233 119.233 117.488 1.745 RESID 23 (N): HA 5.032 5.032 4.491 0.541 RESID 23 (N): C 175.963 175.963 175.613 0.350 RESID 23 (N): CA 52.452 52.452 55.210 -2.758 RESID 23 (N): CB 41.420 41.420 38.345 3.075 RESID 23 (N): H 9.227 9.227 8.457 0.770 RESID 24 (D): N 119.074 119.074 116.377 2.697 RESID 24 (D): HA 4.417 4.417 4.692 -0.275 RESID 24 (D): C 176.983 176.983 174.833 2.150 RESID 24 (D): CA 56.942 56.942 54.993 1.949 RESID 24 (D): CB 40.266 40.266 40.527 -0.261 RESID 24 (D): H 8.649 8.649 8.144 0.505 RESID 25 (Q): N 116.580 116.580 118.936 -2.356 RESID 25 (Q): HA 4.425 4.425 4.597 -0.172 RESID 25 (Q): C 177.373 177.373 175.424 1.949 RESID 25 (Q): CA 55.419 55.419 54.936 0.483 RESID 25 (Q): CB 28.933 28.933 29.463 -0.530 RESID 25 (Q): H 9.028 9.028 8.610 0.418 RESID 26 (T): N 122.196 122.196 109.770 12.426 RESID 26 (T): HA 4.779 4.779 4.410 0.369 RESID 26 (T): C 174.583 174.583 174.338 0.245 RESID 26 (T): CA 65.218 65.218 61.237 3.981 RESID 26 (T): CB 68.963 68.963 69.873 -0.910 RESID 26 (T): H 7.692 7.692 7.568 0.124 RESID 27 (I): N 129.367 129.367 118.570 10.797 RESID 27 (I): HA 4.112 4.112 4.403 -0.291 RESID 27 (I): C 175.734 175.734 175.125 0.609 RESID 27 (I): CA 62.558 62.558 62.236 0.322 RESID 27 (I): CB 40.357 40.357 39.951 0.406 RESID 27 (I): H 9.785 9.785 8.194 1.591 RESID 28 (L): N 120.773 120.773 122.250 -1.477 RESID 28 (L): HA 4.506 4.506 4.729 -0.223 RESID 28 (L): C 173.083 173.083 174.283 -1.200 RESID 28 (L): CA 55.337 55.337 54.858 0.478 RESID 28 (L): CB 45.942 45.942 45.104 0.838 RESID 28 (L): H 7.814 7.814 7.565 0.249 RESID 29 (L): N 128.285 128.285 123.490 4.795 RESID 29 (L): HA 4.798 4.798 5.164 -0.366 RESID 29 (L): C 174.589 174.589 175.475 -0.886 RESID 29 (L): CA 54.133 54.133 53.801 0.332 RESID 29 (L): CB 43.909 43.909 45.307 -1.398 RESID 29 (L): H 8.653 8.653 8.072 0.581 RESID 30 (A): N 132.532 132.532 126.014 6.518 RESID 30 (A): HA 4.995 4.995 4.665 0.330 RESID 30 (A): C 177.994 177.994 177.228 0.766 RESID 30 (A): CA 49.621 49.621 50.786 -1.165 RESID 30 (A): CB 18.022 18.022 20.138 -2.116 RESID 30 (A): H 9.179 9.179 8.528 0.651 RESID 31 (L): N 126.651 126.651 123.777 2.874 RESID 31 (L): HA 4.619 4.619 4.141 0.478 RESID 31 (L): CA 59.032 59.032 56.669 2.363 RESID 31 (L): CB 41.356 41.356 40.820 0.536 RESID 31 (L): H 8.828 8.828 8.776 0.052 RESID 32 (T): HA 4.283 4.283 4.001 0.282 RESID 32 (T): C 173.341 173.341 175.298 -1.957 RESID 32 (T): CA 63.443 63.443 64.632 -1.189 RESID 32 (T): CB 68.639 68.639 68.875 -0.236 RESID 32 (T): H 8.105 8.105 8.038 0.067 RESID 33 (A): N 122.960 122.960 120.596 2.364 RESID 33 (A): HA 5.301 5.301 4.372 0.929 RESID 33 (A): C 175.467 175.467 175.960 -0.493 RESID 33 (A): CA 50.782 50.782 51.195 -0.413 RESID 33 (A): CB 20.256 20.256 20.058 0.198 RESID 33 (A): H 7.328 7.328 7.956 -0.628 RESID 34 (D): N 115.713 115.713 117.257 -1.544 RESID 34 (D): HA 4.194 4.194 4.382 -0.188 RESID 34 (D): C 175.750 175.750 174.868 0.882 RESID 34 (D): CA 55.269 55.269 55.430 -0.161 RESID 34 (D): CB 40.525 40.525 40.245 0.281 RESID 34 (D): H 7.927 7.927 7.822 0.105 RESID 35 (L): N 119.485 119.485 118.554 0.931 RESID 35 (L): HA 5.102 5.102 4.511 0.591 RESID 35 (L): C 173.060 173.060 174.361 -1.301 RESID 35 (L): CA 54.268 54.268 54.520 -0.252 RESID 35 (L): CB 47.326 47.326 44.906 2.420 RESID 35 (L): H 7.820 7.820 7.633 0.187 RESID 36 (Q): N 127.748 127.748 120.936 6.812 RESID 36 (Q): HA 4.790 4.790 4.802 -0.012 RESID 36 (Q): C 173.161 173.161 174.157 -0.996 RESID 36 (Q): CA 55.286 55.286 53.583 1.703 RESID 36 (Q): CB 32.594 32.594 32.447 0.147 RESID 36 (Q): H 9.050 9.050 8.689 0.361 RESID 37 (I): N 125.606 125.606 120.773 4.833 RESID 37 (I): HA 4.807 4.807 4.980 -0.173 RESID 37 (I): C 174.921 174.921 174.473 0.448 RESID 37 (I): CA 59.869 59.869 59.685 0.184 RESID 37 (I): CB 39.750 39.750 40.913 -1.163 RESID 37 (I): H 8.828 8.828 8.113 0.715 RESID 38 (D): N 128.163 128.163 124.191 3.972 RESID 38 (D): HA 5.259 5.259 5.033 0.226 RESID 38 (D): C 176.122 176.122 175.172 0.950 RESID 38 (D): CA 52.316 52.316 51.937 0.379 RESID 38 (D): CB 43.251 43.251 45.139 -1.888 RESID 38 (D): H 9.226 9.226 8.540 0.686 RESID 39 (G): N 107.273 107.273 106.446 0.827 RESID 39 (G): C 171.808 171.808 172.956 -1.148 RESID 39 (G): CA 45.108 45.108 44.419 0.690 RESID 39 (G): H 8.682 8.682 8.514 0.168 RESID 40 (C): N 114.602 114.602 119.152 -4.550 RESID 40 (C): HA 4.832 4.832 4.573 0.259 RESID 40 (C): CA 55.517 55.517 58.487 -2.970 RESID 40 (C): CB 30.872 30.872 30.175 0.697 RESID 40 (C): H 7.784 7.784 8.217 -0.433 RESID 41 (D): N 121.388 121.388 121.725 -0.337 RESID 41 (D): HA 4.618 4.618 4.793 -0.175 RESID 41 (D): CA 54.808 54.808 54.366 0.442 RESID 41 (D): CB 41.299 41.299 41.272 0.027 RESID 41 (D): H 8.496 8.496 8.477 0.019 RESID 42 (Q): N 118.506 118.506 119.601 -1.095 RESID 42 (Q): HA 4.900 4.900 4.557 0.343 RESID 42 (Q): CA 52.529 52.529 53.048 -0.519 RESID 42 (Q): CB 30.580 30.580 28.860 1.720 RESID 42 (Q): H 7.592 7.592 7.844 -0.252 RESID 43 (P): HA 4.438 4.438 4.385 0.053 RESID 43 (P): CA 63.283 63.283 62.638 0.645 RESID 43 (P): CB 32.178 32.178 32.684 -0.506 RESID 44 (G): N 109.062 109.062 106.709 2.353 RESID 44 (G): CA 45.265 45.265 44.858 0.407 RESID 44 (G): H 8.249 8.249 8.233 0.016 RESID 45 (P): HA 4.535 4.535 4.568 -0.033 RESID 45 (P): CA 63.511 63.511 63.195 0.316 RESID 45 (P): CB 33.193 33.193 30.843 2.350 RESID 46 (D): N 121.254 121.254 122.421 -1.167 RESID 46 (D): HA 4.784 4.784 4.659 0.125 RESID 46 (D): C 174.555 174.555 174.065 0.490 RESID 46 (D): CA 55.268 55.268 54.566 0.702 RESID 46 (D): CB 43.360 43.360 43.418 -0.058 RESID 46 (D): H 8.533 8.533 8.187 0.346 RESID 47 (N): N 118.452 118.452 119.945 -1.493 RESID 47 (N): HA 4.912 4.912 4.812 0.100 RESID 47 (N): C 172.394 172.394 173.838 -1.444 RESID 47 (N): CA 52.877 52.877 51.510 1.367 RESID 47 (N): CB 42.185 42.185 41.215 0.970 RESID 47 (N): H 8.668 8.668 8.212 0.456 RESID 48 (I): N 126.910 126.910 120.233 6.677 RESID 48 (I): HA 5.269 5.269 4.455 0.814 RESID 48 (I): CA 57.457 57.457 58.175 -0.718 RESID 48 (I): CB 39.411 39.411 38.162 1.249 RESID 48 (I): H 8.377 8.377 8.261 0.116 RESID 49 (P): HA 4.571 4.571 4.436 0.135 RESID 49 (P): CA 62.019 62.019 62.477 -0.458 RESID 49 (P): CB 34.068 34.068 32.562 1.506 RESID 50 (D): N 117.512 117.512 116.992 0.520 RESID 50 (D): HA 4.847 4.847 4.992 -0.145 RESID 50 (D): C 175.105 175.105 175.706 -0.601 RESID 50 (D): CA 52.186 52.186 53.810 -1.624 RESID 50 (D): CB 40.206 40.206 40.778 -0.571 RESID 50 (D): H 7.928 7.928 8.637 -0.709 RESID 51 (C): N 117.841 117.841 119.862 -2.021 RESID 51 (C): HA 4.645 4.645 4.548 0.097 RESID 51 (C): C 173.952 173.952 173.580 0.372 RESID 51 (C): CA 57.079 57.079 59.251 -2.172 RESID 51 (C): CB 31.834 31.834 29.538 2.296 RESID 51 (C): H 6.998 6.998 8.441 -1.443 RESID 52 (D): N 113.831 113.831 122.665 -8.834 RESID 52 (D): HA 4.790 4.790 4.327 0.463 RESID 52 (D): C 177.522 177.522 175.007 2.515 RESID 52 (D): CA 52.266 52.266 54.732 -2.466 RESID 52 (D): CB 41.108 41.108 38.958 2.150 RESID 52 (D): H 7.839 7.839 8.487 -0.648 RESID 53 (C): N 120.924 120.924 120.161 0.763 RESID 53 (C): HA 4.176 4.176 4.450 -0.274 RESID 53 (C): C 177.320 177.320 175.247 2.073 RESID 53 (C): CA 62.456 62.456 58.436 4.020 RESID 53 (C): CB 31.077 31.077 29.120 1.957 RESID 53 (C): H 8.180 8.180 7.983 0.197 RESID 54 (T): N 108.381 108.381 110.840 -2.459 RESID 54 (T): HA 4.168 4.168 4.461 -0.293 RESID 54 (T): C 172.044 172.044 174.529 -2.485 RESID 54 (T): CA 60.645 60.645 63.476 -2.831 RESID 54 (T): CB 69.425 69.425 69.605 -0.180 RESID 54 (T): H 8.728 8.728 8.174 0.554 RESID 55 (S): N 114.465 114.465 118.401 -3.936 RESID 55 (S): HA 4.906 4.906 5.077 -0.171 RESID 55 (S): C 172.897 172.897 174.677 -1.780 RESID 55 (S): CA 56.279 56.279 57.256 -0.977 RESID 55 (S): CB 66.156 66.156 63.771 2.385 RESID 55 (S): H 7.433 7.433 7.947 -0.514 RESID 56 (G): N 106.492 106.492 111.679 -5.187 RESID 56 (G): C 172.400 172.400 172.498 -0.098 RESID 56 (G): CA 46.778 46.778 44.209 2.569 RESID 56 (G): H 8.431 8.431 8.659 -0.228 RESID 57 (C): N 123.907 123.907 117.975 5.932 RESID 57 (C): HA 5.755 5.755 5.707 0.048 RESID 57 (C): C 171.012 171.012 173.008 -1.996 RESID 57 (C): CA 54.317 54.317 56.971 -2.654 RESID 57 (C): CB 32.040 32.040 30.339 1.701 RESID 57 (C): H 9.782 9.782 8.666 1.116 RESID 58 (Y): N 121.251 121.251 122.084 -0.833 RESID 58 (Y): HA 6.413 6.413 5.544 0.869 RESID 58 (Y): C 172.177 172.177 173.463 -1.286 RESID 58 (Y): CA 54.179 54.179 54.351 -0.172 RESID 58 (Y): CB 44.751 44.751 41.630 3.122 RESID 58 (Y): H 9.324 9.324 8.863 0.461 RESID 59 (Y): N 119.921 119.921 125.528 -5.607 RESID 59 (Y): HA 3.155 3.155 3.551 -0.396 RESID 59 (Y): C 173.490 173.490 174.282 -0.792 RESID 59 (Y): CA 56.439 56.439 56.990 -0.551 RESID 59 (Y): CB 38.280 38.280 36.945 1.335 RESID 59 (Y): H 7.851 7.851 7.603 0.248 RESID 60 (S): N 122.333 122.333 122.572 -0.239 RESID 60 (S): HA 4.286 4.286 4.326 -0.040 RESID 60 (S): C 174.282 174.282 174.836 -0.554 RESID 60 (S): CA 54.201 54.201 56.845 -2.644 RESID 60 (S): CB 63.429 63.429 64.122 -0.693 RESID 60 (S): H 7.184 7.184 8.108 -0.924 RESID 61 (R): N 131.876 131.876 128.707 3.169 RESID 61 (R): HA 3.755 3.755 3.902 -0.147 RESID 61 (R): C 179.454 179.454 177.298 2.156 RESID 61 (R): CA 58.733 58.733 57.852 0.881 RESID 61 (R): CB 29.216 29.216 30.104 -0.888 RESID 61 (R): H 9.058 9.058 9.232 -0.174 RESID 62 (S): N 115.806 115.806 114.101 1.705 RESID 62 (S): HA 4.021 4.021 4.318 -0.297 RESID 62 (S): C 177.405 177.405 174.625 2.780 RESID 62 (S): CA 60.787 60.787 60.607 0.180 RESID 62 (S): CB 60.994 60.994 63.436 -2.442 RESID 62 (S): H 8.933 8.933 8.384 0.549 RESID 63 (L): N 120.142 120.142 118.879 1.263 RESID 63 (L): HA 4.315 4.315 4.557 -0.242 RESID 63 (L): C 175.462 175.462 176.414 -0.952 RESID 63 (L): CA 54.589 54.589 53.987 0.602 RESID 63 (L): CB 41.583 41.583 42.741 -1.158 RESID 63 (L): H 7.372 7.372 7.075 0.297 RESID 64 (D): N 124.723 124.723 119.618 5.105 RESID 64 (D): HA 4.308 4.308 4.078 0.230 RESID 64 (D): C 174.405 174.405 174.478 -0.073 RESID 64 (D): CA 54.269 54.269 55.093 -0.824 RESID 64 (D): CB 39.892 39.892 40.227 -0.335 RESID 64 (D): H 8.122 8.122 7.818 0.304 RESID 65 (R): N 111.932 111.932 113.777 -1.845 RESID 65 (R): HA 4.648 4.648 4.624 0.024 RESID 65 (R): C 172.842 172.842 174.137 -1.295 RESID 65 (R): CA 54.327 54.327 54.810 -0.483 RESID 65 (R): CB 33.013 33.013 31.624 1.389 RESID 65 (R): H 7.434 7.434 7.668 -0.234 RESID 66 (Y): N 121.286 121.286 122.201 -0.915 RESID 66 (Y): HA 4.821 4.821 4.724 0.097 RESID 66 (Y): C 176.123 176.123 176.397 -0.274 RESID 66 (Y): CA 56.752 56.752 59.364 -2.611 RESID 66 (Y): CB 41.877 41.877 39.272 2.605 RESID 66 (Y): H 8.068 8.068 8.710 -0.641 RESID 67 (I): N 119.080 119.080 119.595 -0.515 RESID 67 (I): HA 4.620 4.620 4.828 -0.208 RESID 67 (I): CA 57.840 57.840 57.190 0.650 RESID 67 (I): CB 41.191 41.191 41.514 -0.323 RESID 67 (I): H 8.640 8.640 8.544 0.096 RESID 68 (P): HA 4.772 4.772 4.979 -0.207 RESID 68 (P): CA 62.709 62.709 62.656 0.053 RESID 68 (P): CB 32.923 32.923 31.221 1.702 RESID 69 (V): N 120.668 120.668 117.172 3.496 RESID 69 (V): HA 4.764 4.764 4.601 0.163 RESID 69 (V): C 171.299 171.299 173.904 -2.605 RESID 69 (V): CA 60.758 60.758 59.373 1.385 RESID 69 (V): CB 36.158 36.158 35.792 0.366 RESID 69 (V): H 8.866 8.866 8.750 0.116 RESID 70 (E): N 127.352 127.352 121.386 5.966 RESID 70 (E): HA 4.694 4.694 5.018 -0.324 RESID 70 (E): C 176.084 176.084 175.349 0.735 RESID 70 (E): CA 55.438 55.438 55.083 0.355 RESID 70 (E): CB 31.941 31.941 31.950 -0.009 RESID 70 (E): H 8.303 8.303 8.651 -0.348 RESID 71 (C): N 118.985 118.985 122.999 -4.014 RESID 71 (C): HA 5.283 5.283 5.380 -0.097 RESID 71 (C): C 173.987 173.987 173.607 0.380 RESID 71 (C): CA 56.927 56.927 55.384 1.543 RESID 71 (C): CB 32.056 32.056 32.066 -0.010 RESID 71 (C): H 8.044 8.044 9.112 -1.068 RESID 72 (E): N 119.188 119.188 117.794 1.394 RESID 72 (E): HA 4.550 4.550 4.528 0.022 RESID 72 (E): C 175.540 175.540 174.992 0.548 RESID 72 (E): CA 54.422 54.422 54.214 0.208 RESID 72 (E): CB 32.723 32.723 31.261 1.462 RESID 72 (E): H 8.651 8.651 8.724 -0.073 RESID 73 (A): N 128.127 128.127 127.116 1.011 RESID 73 (A): HA 4.894 4.894 4.287 0.607 RESID 73 (A): C 177.065 177.065 176.653 0.412 RESID 73 (A): CA 51.934 51.934 51.611 0.323 RESID 73 (A): CB 19.744 19.744 18.661 1.083 RESID 73 (A): H 8.825 8.825 8.602 0.223 RESID 74 (H): N 120.049 120.049 126.080 -6.031 RESID 74 (H): HA 4.730 4.730 4.527 0.203 RESID 74 (H): C 173.973 173.973 175.356 -1.383 RESID 74 (H): CA 54.940 54.940 55.382 -0.442 RESID 74 (H): CB 32.641 32.641 30.787 1.854 RESID 74 (H): H 8.813 8.813 8.879 -0.066 RESID 75 (D): N 125.469 125.469 126.239 -0.770 RESID 75 (D): HA 4.619 4.619 4.473 0.145 RESID 75 (D): CA 57.576 57.576 57.642 -0.066 RESID 75 (D): CB 42.215 42.215 41.398 0.817 RESID 75 (D): H 8.951 8.951 8.892 0.059 RESID 76 (W): N 113.768 113.768 114.815 -1.047 RESID 76 (W): HA 5.455 5.455 5.838 -0.383 RESID 76 (W): CA 54.833 54.833 55.136 -0.303 RESID 76 (W): CB 31.701 31.701 32.185 -0.484 RESID 76 (W): H 7.574 7.574 7.232 0.342 RESID 77 (Y): N 122.650 122.650 119.268 3.382 RESID 77 (Y): CA 57.248 57.248 57.005 0.243 RESID 77 (Y): CB 33.700 33.700 41.242 -7.542 RESID 77 (Y): H 8.981 8.981 8.795 0.186 RESID 78 (P): HA 4.493 4.493 4.779 -0.286 RESID 78 (P): CA 62.242 62.242 62.704 -0.462 RESID 78 (P): CB 31.237 31.237 32.452 -1.215 RESID 79 (V): N 123.871 123.871 123.479 0.392 RESID 79 (V): HA 3.953 3.953 4.469 -0.516 RESID 79 (V): C 174.991 174.991 174.458 0.533 RESID 79 (V): CA 61.545 61.545 59.693 1.853 RESID 79 (V): CB 33.090 33.090 33.920 -0.830 RESID 79 (V): H 8.512 8.512 8.941 -0.429 RESID 80 (E): N 124.050 124.050 128.865 -4.815 RESID 80 (E): HA 4.072 4.072 4.139 -0.067 RESID 80 (E): C 175.607 175.607 175.656 -0.049 RESID 80 (E): CA 56.291 56.291 56.676 -0.385 RESID 80 (E): CB 30.272 30.272 29.483 0.789 RESID 80 (E): H 8.068 8.068 8.409 -0.341 RESID 81 (E): N 120.701 120.701 123.790 -3.089 RESID 81 (E): HA 4.194 4.194 4.176 0.018 RESID 81 (E): C 175.817 175.817 176.523 -0.706 RESID 81 (E): CA 57.390 57.390 58.010 -0.620 RESID 81 (E): CB 30.713 30.713 29.014 1.699 RESID 81 (E): H 8.751 8.751 8.753 -0.002 RESID 82 (T): N 115.162 115.162 120.315 -5.153 RESID 82 (T): HA 4.688 4.688 4.601 0.087 RESID 82 (T): CA 60.041 60.041 59.680 0.361 RESID 82 (T): CB 73.866 73.866 70.608 3.258 RESID 82 (T): H 8.631 8.631 8.847 -0.216 RESID 83 (Q): N 116.650 116.650 119.488 -2.838 RESID 83 (Q): HA 4.629 4.629 3.991 0.638 RESID 83 (Q): CA 57.643 57.643 58.041 -0.398 RESID 83 (Q): CB 30.537 30.537 28.227 2.310 RESID 83 (Q): H 8.714 8.714 8.559 0.155 RESID 86 (P): HA 4.779 4.779 4.515 0.264 RESID 86 (P): CA 62.018 62.018 62.497 -0.479 RESID 86 (P): CB 32.818 32.818 33.025 -0.207 RESID 87 (K): N 123.136 123.136 120.298 2.838 RESID 87 (K): HA 4.545 4.545 4.365 0.180 RESID 87 (K): C 176.411 176.411 176.585 -0.174 RESID 87 (K): CA 57.800 57.800 57.515 0.285 RESID 87 (K): CB 32.322 32.322 32.526 -0.204 RESID 87 (K): H 8.936 8.936 8.269 0.667 RESID 88 (H): N 119.788 119.788 121.477 -1.689 RESID 88 (H): HA 4.973 4.973 4.585 0.388 RESID 88 (H): C 171.431 171.431 172.970 -1.539 RESID 88 (H): CA 55.171 55.171 56.072 -0.901 RESID 88 (H): CB 29.695 29.695 33.410 -3.715 RESID 88 (H): H 8.490 8.490 8.354 0.136 RESID 89 (I): N 120.371 120.371 120.343 0.028 RESID 89 (I): HA 4.453 4.453 4.689 -0.236 RESID 89 (I): C 176.167 176.167 175.036 1.131 RESID 89 (I): CA 60.066 60.066 59.030 1.036 RESID 89 (I): CB 38.855 38.855 39.695 -0.840 RESID 89 (I): H 8.417 8.417 8.482 -0.065 RESID 90 (Q): N 122.913 122.913 121.087 1.826 RESID 90 (Q): HA 5.313 5.313 4.317 0.996 RESID 90 (Q): CA 54.194 54.194 53.418 0.776 RESID 90 (Q): CB 32.780 32.780 32.745 0.035 RESID 90 (Q): H 8.286 8.286 9.059 -0.772 RESID 91 (Y): N 117.779 117.779 116.441 1.338 RESID 91 (Y): HA 5.394 5.394 5.082 0.312 RESID 91 (Y): C 175.762 175.762 175.559 0.203 RESID 91 (Y): CA 56.672 56.672 56.093 0.580 RESID 91 (Y): CB 41.701 41.701 41.681 0.020 RESID 91 (Y): H 8.086 8.086 8.319 -0.233 RESID 92 (N): N 113.182 113.182 114.684 -1.502 RESID 92 (N): HA 4.558 4.558 4.380 0.178 RESID 92 (N): C 172.369 172.369 174.181 -1.812 RESID 92 (N): CA 55.522 55.522 54.078 1.444 RESID 92 (N): CB 37.732 37.732 36.899 0.833 RESID 92 (N): H 8.529 8.529 8.766 -0.237 RESID 93 (L): N 117.359 117.359 119.811 -2.452 RESID 93 (L): HA 5.455 5.455 4.845 0.610 RESID 93 (L): C 177.709 177.709 175.591 2.118 RESID 93 (L): CA 54.341 54.341 54.460 -0.119 RESID 93 (L): CB 47.006 47.006 42.827 4.179 RESID 93 (L): H 7.846 7.846 8.242 -0.396 RESID 94 (L): N 123.298 123.298 126.182 -2.884 RESID 94 (L): HA 5.014 5.014 5.124 -0.110 RESID 94 (L): C 175.771 175.771 176.285 -0.514 RESID 94 (L): CA 53.889 53.889 53.458 0.431 RESID 94 (L): CB 44.784 44.784 42.204 2.580 RESID 94 (L): H 9.155 9.155 8.807 0.348 RESID 95 (I): N 121.585 121.585 125.109 -3.524 RESID 95 (I): HA 5.166 5.166 4.530 0.635 RESID 95 (I): C 175.885 175.885 175.232 0.653 RESID 95 (I): CA 59.795 59.795 59.173 0.622 RESID 95 (I): CB 39.820 39.820 38.847 0.973 RESID 95 (I): H 8.920 8.920 7.735 1.185 RESID 96 (G): N 115.891 115.891 114.790 1.101 RESID 96 (G): C 171.937 171.937 172.624 -0.687 RESID 96 (G): CA 44.865 44.865 44.747 0.118 RESID 96 (G): H 9.223 9.223 8.507 0.716 RESID 97 (E): N 119.340 119.340 125.769 -6.429 RESID 97 (E): HA 4.831 4.831 4.458 0.373 RESID 97 (E): C 175.567 175.567 175.921 -0.354 RESID 97 (E): CA 55.736 55.736 56.743 -1.007 RESID 97 (E): CB 31.009 31.009 30.358 0.651 RESID 97 (E): H 8.197 8.197 8.466 -0.269 RESID 98 (G): N 113.912 113.912 112.598 1.314 RESID 98 (G): CA 45.089 45.089 43.657 1.431 RESID 98 (G): H 7.767 7.767 7.434 0.333 RESID 99 (P): HA 4.347 4.347 4.538 -0.191 RESID 99 (P): CA 62.396 62.396 62.763 -0.367 RESID 99 (P): CB 32.558 32.558 32.697 -0.139 RESID 100 (C): N 122.972 122.972 121.281 1.691 RESID 100 (C): HA 4.567 4.567 4.617 -0.050 RESID 100 (C): C 172.077 172.077 173.107 -1.030 RESID 100 (C): CA 60.097 60.097 57.541 2.556 RESID 100 (C): CB 28.063 28.063 29.442 -1.379 RESID 100 (C): H 8.219 8.219 8.284 -0.065 RESID 101 (V): N 123.973 123.973 123.404 0.569 RESID 101 (V): HA 4.888 4.888 4.519 0.369 RESID 101 (V): CA 58.947 58.947 58.290 0.657 RESID 101 (V): CB 32.322 32.322 33.520 -1.198 RESID 101 (V): H 8.662 8.662 8.157 0.505 RESID 103 (G): C 175.333 175.333 175.246 0.087 RESID 103 (G): CA 45.683 45.683 45.526 0.157 RESID 104 (D): N 121.740 121.740 123.853 -2.113 RESID 104 (D): HA 4.836 4.836 4.429 0.407 RESID 104 (D): C 176.601 176.601 175.801 0.800 RESID 104 (D): CA 54.700 54.700 56.012 -1.312 RESID 104 (D): CB 41.322 41.322 41.043 0.279 RESID 104 (D): H 8.217 8.217 8.009 0.208 RESID 105 (A): N 121.750 121.750 120.134 1.616 RESID 105 (A): HA 3.707 3.707 4.013 -0.306 RESID 105 (A): C 175.218 175.218 177.359 -2.141 RESID 105 (A): CA 54.002 54.002 53.552 0.450 RESID 105 (A): CB 18.021 18.021 18.550 -0.529 RESID 105 (A): H 7.672 7.672 8.167 -0.495 RESID 106 (G): N 110.675 110.675 110.855 -0.180 RESID 106 (G): C 174.112 174.112 174.665 -0.553 RESID 106 (G): CA 45.354 45.354 44.635 0.719 RESID 106 (G): H 8.781 8.781 8.035 0.746 RESID 107 (G): N 104.052 104.052 110.557 -6.505 RESID 107 (G): C 173.970 173.970 174.350 -0.380 RESID 107 (G): CA 46.405 46.405 45.068 1.337 RESID 107 (G): H 7.727 7.727 7.870 -0.143 RESID 108 (K): N 122.212 122.212 125.458 -3.246 RESID 108 (K): HA 4.442 4.442 4.137 0.305 RESID 108 (K): C 175.056 175.056 175.704 -0.648 RESID 108 (K): CA 58.497 58.497 56.211 2.286 RESID 108 (K): CB 36.053 36.053 32.986 3.067 RESID 108 (K): H 8.553 8.553 8.346 0.207 RESID 109 (L): N 119.300 119.300 128.598 -9.298 RESID 109 (L): HA 4.881 4.881 4.950 -0.069 RESID 109 (L): C 175.017 175.017 174.749 0.268 RESID 109 (L): CA 53.372 53.372 53.708 -0.336 RESID 109 (L): CB 43.275 43.275 42.685 0.590 RESID 109 (L): H 8.065 8.065 8.854 -0.789 RESID 110 (L): N 126.757 126.757 127.967 -1.210 RESID 110 (L): HA 5.498 5.498 4.773 0.725 RESID 110 (L): C 176.125 176.125 175.858 0.267 RESID 110 (L): CA 55.318 55.318 54.532 0.786 RESID 110 (L): CB 44.799 44.799 43.841 0.958 RESID 110 (L): H 9.450 9.450 9.093 0.357 RESID 111 (C): N 118.897 118.897 121.068 -2.171 RESID 111 (C): HA 5.254 5.254 4.834 0.420 RESID 111 (C): C 177.063 177.063 175.802 1.261 RESID 111 (C): CA 57.201 57.201 56.499 0.702 RESID 111 (C): CB 32.532 32.532 30.692 1.840 RESID 111 (C): H 8.575 8.575 8.672 -0.097 RESID 112 (R): N 116.382 116.382 120.088 -3.706 RESID 112 (R): HA 3.918 3.918 3.928 -0.010 RESID 112 (R): C 176.892 176.892 177.436 -0.544 RESID 112 (R): CA 59.714 59.714 58.750 0.964 RESID 112 (R): CB 29.874 29.874 29.558 0.316 RESID 112 (R): H 8.350 8.350 8.614 -0.264 RESID 113 (H): N 121.579 121.579 113.423 8.156 RESID 113 (H): HA 4.480 4.480 4.730 -0.250 RESID 113 (H): C 175.439 175.439 175.858 -0.419 RESID 113 (H): CA 58.739 58.739 56.349 2.389 RESID 113 (H): CB 31.050 31.050 30.783 0.267 RESID 113 (H): H 10.445 10.445 7.267 3.178 RESID 114 (G): N 108.273 108.273 104.857 3.416 RESID 114 (G): C 169.307 169.307 172.959 -3.652 RESID 114 (G): CA 45.413 45.413 45.207 0.206 RESID 114 (G): H 7.689 7.689 7.383 0.306 RESID 115 (V): N 120.998 120.998 121.903 -0.905 RESID 115 (V): HA 4.476 4.476 3.983 0.493 RESID 115 (V): C 173.881 173.881 176.574 -2.693 RESID 115 (V): CA 62.513 62.513 64.082 -1.569 RESID 115 (V): CB 32.113 32.113 31.272 0.841 RESID 115 (V): H 8.455 8.455 8.609 -0.154 RESID 116 (I): N 114.566 114.566 118.940 -4.374 RESID 116 (I): HA 4.603 4.603 4.509 0.094 RESID 116 (I): C 175.445 175.445 174.410 1.035 RESID 116 (I): CA 61.470 61.470 60.165 1.305 RESID 116 (I): CB 40.782 40.782 38.597 2.185 RESID 116 (I): H 8.460 8.460 9.005 -0.545 RESID 117 (G): N 106.195 106.195 107.280 -1.085 RESID 117 (G): C 171.664 171.664 171.817 -0.153 RESID 117 (G): CA 46.303 46.303 45.683 0.620 RESID 117 (G): H 7.827 7.827 7.411 0.416 RESID 118 (I): N 109.501 109.501 116.404 -6.903 RESID 118 (I): HA 5.611 5.611 5.395 0.216 RESID 118 (I): C 176.642 176.642 175.734 0.908 RESID 118 (I): CA 58.787 58.787 57.951 0.836 RESID 118 (I): CB 43.351 43.351 41.813 1.538 RESID 118 (I): H 7.571 7.571 8.004 -0.433 RESID 119 (I): N 124.258 124.258 120.478 3.780 RESID 119 (I): HA 3.774 3.774 4.290 -0.516 RESID 119 (I): C 177.447 177.447 176.427 1.020 RESID 119 (I): CA 64.399 64.399 62.735 1.664 RESID 119 (I): CB 39.393 39.393 37.171 2.222 RESID 119 (I): H 9.465 9.465 8.254 1.211 RESID 120 (T): N 122.153 122.153 122.975 -0.822 RESID 120 (T): HA 4.670 4.670 4.462 0.208 RESID 120 (T): C 171.416 171.416 172.988 -1.572 RESID 120 (T): CA 61.440 61.440 60.514 0.926 RESID 120 (T): CB 70.455 70.455 69.224 1.231 RESID 120 (T): H 9.400 9.400 9.030 0.370 RESID 121 (A): N 124.014 124.014 120.720 3.294 RESID 121 (A): HA 4.583 4.583 4.496 0.087 RESID 121 (A): C 173.695 173.695 174.586 -0.891 RESID 121 (A): CA 51.833 51.833 52.478 -0.645 RESID 121 (A): CB 22.523 22.523 21.047 1.476 RESID 121 (A): H 7.885 7.885 7.221 0.664 RESID 122 (G): N 103.252 103.252 108.543 -5.291 RESID 122 (G): C 172.124 172.124 173.337 -1.213 RESID 122 (G): CA 45.917 45.917 45.580 0.337 RESID 122 (G): H 7.828 7.828 8.127 -0.299 RESID 123 (G): N 107.688 107.688 111.568 -3.880 RESID 123 (G): C 174.470 174.470 173.227 1.243 RESID 123 (G): CA 45.051 45.051 44.462 0.589 RESID 123 (G): H 8.285 8.285 8.338 -0.053 RESID 124 (D): N 120.288 120.288 119.334 0.954 RESID 124 (D): HA 4.621 4.621 4.246 0.375 RESID 124 (D): C 176.061 176.061 176.489 -0.428 RESID 124 (D): CA 55.465 55.465 55.345 0.120 RESID 124 (D): CB 40.111 40.111 40.263 -0.152 RESID 124 (D): H 9.054 9.054 7.627 1.427 RESID 125 (G): N 105.482 105.482 108.916 -3.434 RESID 125 (G): C 174.566 174.566 172.637 1.929 RESID 125 (G): CA 45.493 45.493 45.228 0.265 RESID 125 (G): H 8.567 8.567 8.350 0.217 RESID 126 (H): N 117.677 117.677 118.925 -1.248 RESID 126 (H): HA 5.449 5.449 4.767 0.682 RESID 126 (H): C 172.058 172.058 173.086 -1.028 RESID 126 (H): CA 54.653 54.653 54.583 0.070 RESID 126 (H): CB 31.709 31.709 31.908 -0.199 RESID 126 (H): H 7.852 7.852 7.566 0.286 RESID 127 (V): N 121.145 121.145 125.449 -4.304 RESID 127 (V): HA 4.230 4.230 4.529 -0.299 RESID 127 (V): C 170.317 170.317 172.956 -2.639 RESID 127 (V): CA 60.125 60.125 59.362 0.763 RESID 127 (V): CB 34.681 34.681 34.132 0.549 RESID 127 (V): H 8.857 8.857 7.968 0.889 RESID 128 (A): N 127.867 127.867 131.138 -3.271 RESID 128 (A): HA 5.222 5.222 4.787 0.435 RESID 128 (A): C 175.506 175.506 175.620 -0.114 RESID 128 (A): CA 49.199 49.199 49.511 -0.312 RESID 128 (A): CB 21.731 21.731 20.948 0.783 RESID 128 (A): H 8.400 8.400 8.256 0.144 RESID 129 (F): N 121.202 121.202 120.099 1.103 RESID 129 (F): HA 5.301 5.301 5.311 -0.010 RESID 129 (F): C 176.082 176.082 175.817 0.265 RESID 129 (F): CA 54.759 54.759 55.776 -1.017 RESID 129 (F): CB 41.372 41.372 42.632 -1.260 RESID 129 (F): H 9.689 9.689 8.828 0.861 RESID 130 (T): N 121.809 121.809 118.393 3.416 RESID 130 (T): HA 4.573 4.573 4.470 0.103 RESID 130 (T): C 173.050 173.050 173.989 -0.939 RESID 130 (T): CA 63.487 63.487 61.528 1.959 RESID 130 (T): CB 70.852 70.852 69.459 1.393 RESID 130 (T): H 8.848 8.848 9.111 -0.263 RESID 131 (D): N 128.382 128.382 129.876 -1.494 RESID 131 (D): HA 4.915 4.915 4.856 0.059 RESID 131 (D): C 175.616 175.616 176.754 -1.138 RESID 131 (D): CA 52.924 52.924 55.141 -2.217 RESID 131 (D): CB 41.513 41.513 41.172 0.341 RESID 131 (D): H 8.722 8.722 8.359 0.363 RESID 132 (L): N 123.250 123.250 125.099 -1.849 RESID 132 (L): HA 4.325 4.325 4.265 0.060 RESID 132 (L): C 179.704 179.704 178.187 1.517 RESID 132 (L): CA 55.286 55.286 55.891 -0.605 RESID 132 (L): CB 42.640 42.640 41.792 0.848 RESID 132 (L): H 8.788 8.788 7.743 1.045 RESID 133 (R): N 119.561 119.561 121.304 -1.743 RESID 133 (R): HA 3.977 3.977 4.263 -0.286 RESID 133 (R): C 177.476 177.476 176.423 1.053 RESID 133 (R): CA 61.799 61.799 60.922 0.877 RESID 133 (R): CB 27.601 27.601 28.256 -0.655 RESID 133 (R): H 8.961 8.961 7.860 1.101 RESID 134 (P): HA 4.284 4.284 4.380 -0.096 RESID 134 (P): C 175.695 175.695 176.753 -1.058 RESID 134 (P): CA 64.508 64.508 64.261 0.247 RESID 134 (P): CB 31.008 31.008 31.440 -0.432 RESID 135 (Y): N 114.745 114.745 117.467 -2.722 RESID 135 (Y): HA 4.420 4.420 4.488 -0.068 RESID 135 (Y): C 175.146 175.146 175.916 -0.770 RESID 135 (Y): CA 57.322 57.322 59.595 -2.273 RESID 135 (Y): CB 39.549 39.549 39.205 0.344 RESID 135 (Y): H 7.419 7.419 7.886 -0.467 RESID 136 (N): N 119.088 119.088 115.940 3.148 RESID 136 (N): HA 4.622 4.622 4.932 -0.310 RESID 136 (N): C 175.650 175.650 174.832 0.818 RESID 136 (N): CA 53.601 53.601 51.161 2.440 RESID 136 (N): CB 38.741 38.741 40.714 -1.973 RESID 136 (N): H 7.245 7.245 7.568 -0.323 RESID 137 (I): N 126.031 126.031 121.680 4.351 RESID 137 (I): HA 4.135 4.135 4.263 -0.129 RESID 137 (I): C 175.636 175.636 176.480 -0.844 RESID 137 (I): CA 61.215 61.215 60.145 1.071 RESID 137 (I): CB 38.380 38.380 34.917 3.463 RESID 137 (I): H 7.849 7.849 8.626 -0.777 RESID 138 (K): N 125.271 125.271 124.319 0.952 RESID 138 (K): HA 4.368 4.368 4.396 -0.028 RESID 138 (K): C 176.110 176.110 176.064 0.046 RESID 138 (K): CA 55.906 55.906 58.431 -2.525 RESID 138 (K): CB 33.564 33.564 32.573 0.991 RESID 138 (K): H 8.171 8.171 7.966 0.205 RESID 139 (A): N 124.226 124.226 119.665 4.561 RESID 139 (A): HA 4.384 4.384 4.371 0.013 RESID 139 (A): C 177.788 177.788 175.786 2.002 RESID 139 (A): CA 52.522 52.522 51.788 0.735 RESID 139 (A): CB 19.531 19.531 19.410 0.121 RESID 139 (A): H 8.207 8.207 7.982 0.225 RESID 140 (T): N 112.869 112.869 114.731 -1.862 RESID 140 (T): HA 4.390 4.390 4.571 -0.181 RESID 140 (T): C 174.522 174.522 173.949 0.573 RESID 140 (T): CA 61.685 61.685 61.636 0.049 RESID 140 (T): CB 69.961 69.961 69.870 0.091 RESID 140 (T): H 8.094 8.094 7.930 0.164 RESID 141 (S): N 118.138 118.138 119.631 -1.493 RESID 141 (S): HA 4.500 4.500 4.628 -0.128 RESID 141 (S): C 173.503 173.503 173.743 -0.240 RESID 141 (S): CA 58.315 58.315 57.812 0.503 RESID 141 (S): CB 64.039 64.039 62.343 1.696 RESID 141 (S): H 8.209 8.209 8.528 -0.320 N HA C CA CB H RESID 3 (S): 0.068 -1.431 -1.304 -1.147 -1.129 0.389 RESID 4 (D): -2.231 -0.603 2.395 1.108 0.011 -1.124 RESID 5 (L): 12.913 0.017 2.169 0.050 0.068 0.914 RESID 6 (F): ----- 0.194 -1.531 0.186 -0.504 ----- RESID 7 (V): -2.517 0.449 -0.697 0.709 1.129 0.165 RESID 8 (H): 13.855 0.798 -0.368 -0.962 3.193 2.841 RESID 9 (T): 1.899 0.475 0.739 -1.412 0.340 0.750 RESID 10 (E): -7.294 0.345 0.050 0.378 2.133 -0.511 RESID 11 (Q): -8.653 -0.314 1.665 0.898 0.376 -0.517 RESID 12 (A): -0.844 -0.367 -1.477 1.802 1.475 -0.476 RESID 13 (I): -7.086 0.710 -0.716 0.013 2.471 0.529 RESID 14 (Y): -1.970 0.157 -2.423 -1.555 0.408 0.761 RESID 15 (K): ----- -0.306 ----- 1.632 -3.362 -0.687 RESID 16 (N): -13.604 0.601 -0.287 0.133 0.843 -0.667 RESID 17 (A): -1.332 -0.512 1.336 -0.482 -1.303 -0.611 RESID 18 (H): -5.238 -0.019 -2.116 -0.152 -2.976 0.294 RESID 19 (L): -3.287 -0.091 -1.891 -2.154 -0.370 -0.614 RESID 20 (T): 5.560 0.255 -4.216 -3.870 -0.299 -0.215 RESID 21 (T): -6.237 1.049 ----- -3.181 2.688 0.604 RESID 22 (P): ----- -0.099 -1.136 0.702 -0.162 ----- RESID 23 (N): 1.745 0.541 0.350 -2.758 3.075 0.770 RESID 24 (D): 2.697 -0.275 2.150 1.949 -0.261 0.505 RESID 25 (Q): -2.356 -0.172 1.949 0.483 -0.530 0.418 RESID 26 (T): 12.426 0.369 0.245 3.981 -0.910 0.124 RESID 27 (I): 10.797 -0.291 0.609 0.322 0.406 1.591 RESID 28 (L): -1.477 -0.223 -1.200 0.478 0.838 0.249 RESID 29 (L): 4.795 -0.366 -0.886 0.332 -1.398 0.581 RESID 30 (A): 6.518 0.330 0.766 -1.165 -2.116 0.651 RESID 31 (L): 2.874 0.478 ----- 2.363 0.536 0.052 RESID 32 (T): ----- 0.282 -1.957 -1.189 -0.236 0.067 RESID 33 (A): 2.364 0.929 -0.493 -0.413 0.198 -0.628 RESID 34 (D): -1.544 -0.188 0.882 -0.161 0.281 0.105 RESID 35 (L): 0.931 0.591 -1.301 -0.252 2.420 0.187 RESID 36 (Q): 6.812 -0.012 -0.996 1.703 0.147 0.361 RESID 37 (I): 4.833 -0.173 0.448 0.184 -1.163 0.715 RESID 38 (D): 3.972 0.226 0.950 0.379 -1.888 0.686 RESID 39 (G): 0.827 ----- -1.148 0.690 ----- 0.168 RESID 40 (C): -4.550 0.259 ----- -2.970 0.697 -0.433 RESID 41 (D): -0.337 -0.175 ----- 0.442 0.027 0.019 RESID 42 (Q): -1.095 0.343 ----- -0.519 1.720 -0.252 RESID 43 (P): ----- 0.053 ----- 0.645 -0.506 ----- RESID 44 (G): 2.353 ----- ----- 0.407 ----- 0.016 RESID 45 (P): ----- -0.033 ----- 0.316 2.350 ----- RESID 46 (D): -1.167 0.125 0.490 0.702 -0.058 0.346 RESID 47 (N): -1.493 0.100 -1.444 1.367 0.970 0.456 RESID 48 (I): 6.677 0.814 ----- -0.718 1.249 0.116 RESID 49 (P): ----- 0.135 ----- -0.458 1.506 ----- RESID 50 (D): 0.520 -0.145 -0.601 -1.624 -0.571 -0.709 RESID 51 (C): -2.021 0.097 0.372 -2.172 2.296 -1.443 RESID 52 (D): -8.834 0.463 2.515 -2.466 2.150 -0.648 RESID 53 (C): 0.763 -0.274 2.073 4.020 1.957 0.197 RESID 54 (T): -2.459 -0.293 -2.485 -2.831 -0.180 0.554 RESID 55 (S): -3.936 -0.171 -1.780 -0.977 2.385 -0.514 RESID 56 (G): -5.187 ----- -0.098 2.569 ----- -0.228 RESID 57 (C): 5.932 0.048 -1.996 -2.654 1.701 1.116 RESID 58 (Y): -0.833 0.869 -1.286 -0.172 3.122 0.461 RESID 59 (Y): -5.607 -0.396 -0.792 -0.551 1.335 0.248 RESID 60 (S): -0.239 -0.040 -0.554 -2.644 -0.693 -0.924 RESID 61 (R): 3.169 -0.147 2.156 0.881 -0.888 -0.174 RESID 62 (S): 1.705 -0.297 2.780 0.180 -2.442 0.549 RESID 63 (L): 1.263 -0.242 -0.952 0.602 -1.158 0.297 RESID 64 (D): 5.105 0.230 -0.073 -0.824 -0.335 0.304 RESID 65 (R): -1.845 0.024 -1.295 -0.483 1.389 -0.234 RESID 66 (Y): -0.915 0.097 -0.274 -2.611 2.605 -0.641 RESID 67 (I): -0.515 -0.208 ----- 0.650 -0.323 0.096 RESID 68 (P): ----- -0.207 ----- 0.053 1.702 ----- RESID 69 (V): 3.496 0.163 -2.605 1.385 0.366 0.116 RESID 70 (E): 5.966 -0.324 0.735 0.355 -0.009 -0.348 RESID 71 (C): -4.014 -0.097 0.380 1.543 -0.010 -1.068 RESID 72 (E): 1.394 0.022 0.548 0.208 1.462 -0.073 RESID 73 (A): 1.011 0.607 0.412 0.323 1.083 0.223 RESID 74 (H): -6.031 0.203 -1.383 -0.442 1.854 -0.066 RESID 75 (D): -0.770 0.145 ----- -0.066 0.817 0.059 RESID 76 (W): -1.047 -0.383 ----- -0.303 -0.484 0.342 RESID 77 (Y): 3.382 ----- ----- 0.243 -7.542 0.186 RESID 78 (P): ----- -0.286 ----- -0.462 -1.215 ----- RESID 79 (V): 0.392 -0.516 0.533 1.853 -0.830 -0.429 RESID 80 (E): -4.815 -0.067 -0.049 -0.385 0.789 -0.341 RESID 81 (E): -3.089 0.018 -0.706 -0.620 1.699 -0.002 RESID 82 (T): -5.153 0.087 ----- 0.361 3.258 -0.216 RESID 83 (Q): -2.838 0.638 ----- -0.398 2.310 0.155 RESID 86 (P): ----- 0.264 ----- -0.479 -0.207 ----- RESID 87 (K): 2.838 0.180 -0.174 0.285 -0.204 0.667 RESID 88 (H): -1.689 0.388 -1.539 -0.901 -3.715 0.136 RESID 89 (I): 0.028 -0.236 1.131 1.036 -0.840 -0.065 RESID 90 (Q): 1.826 0.996 ----- 0.776 0.035 -0.772 RESID 91 (Y): 1.338 0.312 0.203 0.580 0.020 -0.233 RESID 92 (N): -1.502 0.178 -1.812 1.444 0.833 -0.237 RESID 93 (L): -2.452 0.610 2.118 -0.119 4.179 -0.396 RESID 94 (L): -2.884 -0.110 -0.514 0.431 2.580 0.348 RESID 95 (I): -3.524 0.635 0.653 0.622 0.973 1.185 RESID 96 (G): 1.101 ----- -0.687 0.118 ----- 0.716 RESID 97 (E): -6.429 0.373 -0.354 -1.007 0.651 -0.269 RESID 98 (G): 1.314 ----- ----- 1.431 ----- 0.333 RESID 99 (P): ----- -0.191 ----- -0.367 -0.139 ----- RESID 100 (C): 1.691 -0.050 -1.030 2.556 -1.379 -0.065 RESID 101 (V): 0.569 0.369 ----- 0.657 -1.198 0.505 RESID 103 (G): ----- ----- 0.087 0.157 ----- ----- RESID 104 (D): -2.113 0.407 0.800 -1.312 0.279 0.208 RESID 105 (A): 1.616 -0.306 -2.141 0.450 -0.529 -0.495 RESID 106 (G): -0.180 ----- -0.553 0.719 ----- 0.746 RESID 107 (G): -6.505 ----- -0.380 1.337 ----- -0.143 RESID 108 (K): -3.246 0.305 -0.648 2.286 3.067 0.207 RESID 109 (L): -9.298 -0.069 0.268 -0.336 0.590 -0.789 RESID 110 (L): -1.210 0.725 0.267 0.786 0.958 0.357 RESID 111 (C): -2.171 0.420 1.261 0.702 1.840 -0.097 RESID 112 (R): -3.706 -0.010 -0.544 0.964 0.316 -0.264 RESID 113 (H): 8.156 -0.250 -0.419 2.389 0.267 3.178 RESID 114 (G): 3.416 ----- -3.652 0.206 ----- 0.306 RESID 115 (V): -0.905 0.493 -2.693 -1.569 0.841 -0.154 RESID 116 (I): -4.374 0.094 1.035 1.305 2.185 -0.545 RESID 117 (G): -1.085 ----- -0.153 0.620 ----- 0.416 RESID 118 (I): -6.903 0.216 0.908 0.836 1.538 -0.433 RESID 119 (I): 3.780 -0.516 1.020 1.664 2.222 1.211 RESID 120 (T): -0.822 0.208 -1.572 0.926 1.231 0.370 RESID 121 (A): 3.294 0.087 -0.891 -0.645 1.476 0.664 RESID 122 (G): -5.291 ----- -1.213 0.337 ----- -0.299 RESID 123 (G): -3.880 ----- 1.243 0.589 ----- -0.053 RESID 124 (D): 0.954 0.375 -0.428 0.120 -0.152 1.427 RESID 125 (G): -3.434 ----- 1.929 0.265 ----- 0.217 RESID 126 (H): -1.248 0.682 -1.028 0.070 -0.199 0.286 RESID 127 (V): -4.304 -0.299 -2.639 0.763 0.549 0.889 RESID 128 (A): -3.271 0.435 -0.114 -0.312 0.783 0.144 RESID 129 (F): 1.103 -0.010 0.265 -1.017 -1.260 0.861 RESID 130 (T): 3.416 0.103 -0.939 1.959 1.393 -0.263 RESID 131 (D): -1.494 0.059 -1.138 -2.217 0.341 0.363 RESID 132 (L): -1.849 0.060 1.517 -0.605 0.848 1.045 RESID 133 (R): -1.743 -0.286 1.053 0.877 -0.655 1.101 RESID 134 (P): ----- -0.096 -1.058 0.247 -0.432 ----- RESID 135 (Y): -2.722 -0.068 -0.770 -2.273 0.344 -0.467 RESID 136 (N): 3.148 -0.310 0.818 2.440 -1.973 -0.323 RESID 137 (I): 4.351 -0.129 -0.844 1.071 3.463 -0.777 RESID 138 (K): 0.952 -0.028 0.046 -2.525 0.991 0.205 RESID 139 (A): 4.561 0.013 2.002 0.735 0.121 0.225 RESID 140 (T): -1.862 -0.181 0.573 0.049 0.091 0.164 RESID 141 (S): -1.493 -0.128 -0.240 0.503 1.696 -0.320 DATA CS_STAT_INFO N RMS: 4.432 ppm Count: 123 Average Difference: 0.322 +/- 4.438 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 149 Average Difference: -0.071 +/- 0.400 ppm DATA CS_STAT_INFO C RMS: 1.367 ppm Count: 113 Average Difference: 0.218 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 137 Average Difference: -0.093 +/- 1.365 ppm DATA CS_STAT_INFO CB RMS: 1.660 ppm Count: 124 Average Difference: -0.438 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.670 ppm Count: 125 Average Difference: -0.133 +/- 0.659 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.502 -0.142 RESID 2 (P): C 178.185 178.185 175.274 2.911 RESID 2 (P): CA 65.722 65.722 62.947 2.775 RESID 2 (P): CB 33.078 33.078 31.415 1.663 RESID 3 (S): N 112.403 112.403 118.196 -5.793 RESID 3 (S): HA 3.136 3.136 3.655 -0.519 RESID 3 (S): C 172.101 172.101 172.382 -0.281 RESID 3 (S): CA 57.421 57.421 58.123 -0.702 RESID 3 (S): CB 62.812 62.812 65.409 -2.597 RESID 3 (S): H 8.494 8.494 7.826 0.668 RESID 4 (D): N 119.024 119.024 124.719 -5.695 RESID 4 (D): HA 4.438 4.438 4.688 -0.250 RESID 4 (D): C 177.371 177.371 175.686 1.685 RESID 4 (D): CA 54.800 54.800 54.025 0.775 RESID 4 (D): CB 41.495 41.495 42.215 -0.720 RESID 4 (D): H 6.841 6.841 8.162 -1.321 RESID 5 (L): N 129.426 129.426 120.321 9.105 RESID 5 (L): HA 4.526 4.526 4.260 0.266 RESID 5 (L): C 176.246 176.246 176.307 -0.061 RESID 5 (L): CA 54.010 54.010 55.028 -1.018 RESID 5 (L): CB 40.690 40.690 42.667 -1.978 RESID 5 (L): H 8.781 8.781 7.731 1.050 RESID 6 (F): HA 4.842 4.842 4.504 0.338 RESID 6 (F): C 174.584 174.584 175.914 -1.330 RESID 6 (F): CA 56.782 56.782 56.835 -0.053 RESID 6 (F): CB 39.576 39.576 39.086 0.490 RESID 7 (V): N 118.923 118.923 121.629 -2.706 RESID 7 (V): HA 4.528 4.528 4.238 0.290 RESID 7 (V): C 173.989 173.989 174.218 -0.229 RESID 7 (V): CA 61.571 61.571 61.299 0.272 RESID 7 (V): CB 34.826 34.826 34.421 0.405 RESID 7 (V): H 8.586 8.586 8.474 0.112 RESID 8 (H): N 132.990 132.990 124.944 8.046 RESID 8 (H): HA 5.997 5.997 4.995 1.002 RESID 8 (H): C 174.184 174.184 175.138 -0.954 RESID 8 (H): CA 53.113 53.113 54.035 -0.922 RESID 8 (H): CB 33.889 33.889 30.761 3.128 RESID 8 (H): H 10.809 10.809 8.632 2.177 RESID 9 (T): N 118.112 118.112 114.617 3.495 RESID 9 (T): HA 5.343 5.343 4.882 0.461 RESID 9 (T): C 175.788 175.788 176.977 -1.189 RESID 9 (T): CA 59.768 59.768 60.531 -0.763 RESID 9 (T): CB 70.673 70.673 70.730 -0.057 RESID 9 (T): H 9.512 9.512 8.719 0.793 RESID 10 (E): N 117.927 117.927 119.813 -1.886 RESID 10 (E): HA 4.096 4.096 4.059 0.037 RESID 10 (E): C 176.321 176.321 177.158 -0.837 RESID 10 (E): CA 59.900 59.900 59.511 0.389 RESID 10 (E): CB 29.983 29.983 28.959 1.024 RESID 10 (E): H 8.812 8.812 9.019 -0.207 RESID 11 (Q): N 110.877 110.877 118.953 -8.076 RESID 11 (Q): HA 4.621 4.621 4.560 0.061 RESID 11 (Q): C 175.391 175.391 173.825 1.566 RESID 11 (Q): CA 56.071 56.071 55.239 0.832 RESID 11 (Q): CB 31.963 31.963 30.052 1.911 RESID 11 (Q): H 7.797 7.797 7.696 0.101 RESID 12 (A): N 122.143 122.143 121.785 0.358 RESID 12 (A): HA 5.049 5.049 4.978 0.071 RESID 12 (A): C 174.293 174.293 174.963 -0.670 RESID 12 (A): CA 51.943 51.943 51.984 -0.041 RESID 12 (A): CB 23.177 23.177 21.899 1.278 RESID 12 (A): H 7.814 7.814 7.713 0.101 RESID 13 (I): N 119.589 119.589 125.334 -5.745 RESID 13 (I): HA 5.399 5.399 4.832 0.567 RESID 13 (I): C 174.295 174.295 174.830 -0.535 RESID 13 (I): CA 60.102 60.102 59.878 0.224 RESID 13 (I): CB 41.080 41.080 39.237 1.843 RESID 13 (I): H 9.206 9.206 8.468 0.738 RESID 14 (Y): N 127.337 127.337 128.316 -0.979 RESID 14 (Y): HA 4.853 4.853 5.099 -0.246 RESID 14 (Y): C 172.793 172.793 175.383 -2.590 RESID 14 (Y): CA 56.784 56.784 57.124 -0.340 RESID 14 (Y): CB 39.797 39.797 40.239 -0.442 RESID 14 (Y): H 9.794 9.794 8.965 0.829 RESID 15 (K): HA 4.372 4.372 4.821 -0.449 RESID 15 (K): CA 55.924 55.924 55.321 0.603 RESID 15 (K): CB 33.563 33.563 37.425 -3.862 RESID 15 (K): H 7.550 7.550 8.087 -0.537 RESID 16 (N): N 107.943 107.943 118.159 -10.216 RESID 16 (N): HA 5.098 5.098 4.782 0.316 RESID 16 (N): C 176.475 176.475 175.817 0.658 RESID 16 (N): CA 54.072 54.072 53.409 0.663 RESID 16 (N): CB 38.619 38.619 38.970 -0.351 RESID 16 (N): H 8.156 8.156 8.666 -0.510 RESID 17 (A): N 127.319 127.319 127.081 0.238 RESID 17 (A): HA 3.608 3.608 4.153 -0.545 RESID 17 (A): C 180.081 180.081 178.166 1.915 RESID 17 (A): CA 54.282 54.282 54.460 -0.178 RESID 17 (A): CB 17.646 17.646 19.229 -1.583 RESID 17 (A): H 7.573 7.573 8.670 -1.097 RESID 18 (H): N 108.625 108.625 114.940 -6.315 RESID 18 (H): HA 4.504 4.504 4.418 0.086 RESID 18 (H): C 174.182 174.182 175.823 -1.641 RESID 18 (H): CA 57.782 57.782 58.188 -0.406 RESID 18 (H): CB 26.798 26.798 29.499 -2.701 RESID 18 (H): H 8.118 8.118 7.887 0.231 RESID 19 (L): N 117.682 117.682 119.842 -2.160 RESID 19 (L): HA 4.444 4.444 4.523 -0.079 RESID 19 (L): C 175.795 175.795 176.853 -1.058 RESID 19 (L): CA 53.309 53.309 55.088 -1.779 RESID 19 (L): CB 42.366 42.366 43.209 -0.842 RESID 19 (L): H 6.677 6.677 6.980 -0.303 RESID 20 (T): N 116.187 116.187 108.481 7.706 RESID 20 (T): HA 4.700 4.700 4.502 0.198 RESID 20 (T): C 171.105 171.105 175.501 -4.396 RESID 20 (T): CA 58.570 58.570 60.382 -1.812 RESID 20 (T): CB 69.724 69.724 68.171 1.552 RESID 20 (T): H 7.399 7.399 7.296 0.103 RESID 21 (T): N 114.194 114.194 115.453 -1.259 RESID 21 (T): HA 5.124 5.124 4.108 1.016 RESID 21 (T): CA 58.991 58.991 65.058 -6.067 RESID 21 (T): CB 71.564 71.564 68.540 3.024 RESID 21 (T): H 8.410 8.410 8.268 0.142 RESID 22 (P): HA 4.432 4.432 4.396 0.036 RESID 22 (P): C 175.895 175.895 175.806 0.089 RESID 22 (P): CA 63.390 63.390 63.384 0.006 RESID 22 (P): CB 32.203 32.203 31.357 0.846 RESID 23 (N): N 119.233 119.233 120.878 -1.645 RESID 23 (N): HA 5.032 5.032 4.687 0.345 RESID 23 (N): C 175.963 175.963 174.916 1.047 RESID 23 (N): CA 52.452 52.452 53.779 -1.327 RESID 23 (N): CB 41.420 41.420 40.762 0.658 RESID 23 (N): H 9.227 9.227 8.242 0.985 RESID 24 (D): N 119.074 119.074 120.522 -1.448 RESID 24 (D): HA 4.417 4.417 4.425 -0.008 RESID 24 (D): C 176.983 176.983 177.003 -0.020 RESID 24 (D): CA 56.942 56.942 56.145 0.797 RESID 24 (D): CB 40.266 40.266 40.979 -0.713 RESID 24 (D): H 8.649 8.649 8.716 -0.067 RESID 25 (Q): N 116.580 116.580 115.969 0.611 RESID 25 (Q): HA 4.425 4.425 4.268 0.157 RESID 25 (Q): C 177.373 177.373 176.907 0.466 RESID 25 (Q): CA 55.419 55.419 56.456 -1.037 RESID 25 (Q): CB 28.933 28.933 28.948 -0.015 RESID 25 (Q): H 9.028 9.028 8.337 0.691 RESID 26 (T): N 122.196 122.196 111.778 10.418 RESID 26 (T): HA 4.779 4.779 4.323 0.456 RESID 26 (T): C 174.583 174.583 174.379 0.204 RESID 26 (T): CA 65.218 65.218 63.544 1.674 RESID 26 (T): CB 68.963 68.963 69.998 -1.035 RESID 26 (T): H 7.692 7.692 7.536 0.156 RESID 27 (I): N 129.367 129.367 119.374 9.993 RESID 27 (I): HA 4.112 4.112 4.227 -0.115 RESID 27 (I): C 175.734 175.734 175.406 0.328 RESID 27 (I): CA 62.558 62.558 62.249 0.309 RESID 27 (I): CB 40.357 40.357 39.409 0.948 RESID 27 (I): H 9.785 9.785 8.632 1.153 RESID 28 (L): N 120.773 120.773 122.661 -1.888 RESID 28 (L): HA 4.506 4.506 4.751 -0.245 RESID 28 (L): C 173.083 173.083 174.560 -1.477 RESID 28 (L): CA 55.337 55.337 54.701 0.636 RESID 28 (L): CB 45.942 45.942 44.283 1.659 RESID 28 (L): H 7.814 7.814 7.678 0.136 RESID 29 (L): N 128.285 128.285 124.268 4.017 RESID 29 (L): HA 4.798 4.798 5.267 -0.469 RESID 29 (L): C 174.589 174.589 175.634 -1.045 RESID 29 (L): CA 54.133 54.133 54.102 0.031 RESID 29 (L): CB 43.909 43.909 45.654 -1.745 RESID 29 (L): H 8.653 8.653 8.051 0.602 RESID 30 (A): N 132.532 132.532 126.452 6.080 RESID 30 (A): HA 4.995 4.995 4.855 0.140 RESID 30 (A): C 177.994 177.994 177.740 0.254 RESID 30 (A): CA 49.621 49.621 50.713 -1.092 RESID 30 (A): CB 18.022 18.022 20.057 -2.035 RESID 30 (A): H 9.179 9.179 8.451 0.728 RESID 31 (L): N 126.651 126.651 125.023 1.628 RESID 31 (L): HA 4.619 4.619 4.133 0.486 RESID 31 (L): CA 59.032 59.032 56.947 2.085 RESID 31 (L): CB 41.356 41.356 40.923 0.433 RESID 31 (L): H 8.828 8.828 9.105 -0.277 RESID 32 (T): HA 4.283 4.283 4.327 -0.044 RESID 32 (T): C 173.341 173.341 175.201 -1.860 RESID 32 (T): CA 63.443 63.443 64.029 -0.586 RESID 32 (T): CB 68.639 68.639 68.681 -0.042 RESID 32 (T): H 8.105 8.105 8.047 0.058 RESID 33 (A): N 122.960 122.960 122.261 0.699 RESID 33 (A): HA 5.301 5.301 4.478 0.823 RESID 33 (A): C 175.467 175.467 176.686 -1.219 RESID 33 (A): CA 50.782 50.782 51.446 -0.664 RESID 33 (A): CB 20.256 20.256 20.774 -0.518 RESID 33 (A): H 7.328 7.328 7.734 -0.406 RESID 34 (D): N 115.713 115.713 116.516 -0.803 RESID 34 (D): HA 4.194 4.194 4.445 -0.251 RESID 34 (D): C 175.750 175.750 174.862 0.888 RESID 34 (D): CA 55.269 55.269 55.758 -0.489 RESID 34 (D): CB 40.525 40.525 39.796 0.729 RESID 34 (D): H 7.927 7.927 8.147 -0.220 RESID 35 (L): N 119.485 119.485 119.248 0.237 RESID 35 (L): HA 5.102 5.102 4.889 0.213 RESID 35 (L): C 173.060 173.060 174.405 -1.345 RESID 35 (L): CA 54.268 54.268 53.326 0.942 RESID 35 (L): CB 47.326 47.326 45.094 2.232 RESID 35 (L): H 7.820 7.820 7.387 0.433 RESID 36 (Q): N 127.748 127.748 123.368 4.380 RESID 36 (Q): HA 4.790 4.790 4.766 0.024 RESID 36 (Q): C 173.161 173.161 173.777 -0.616 RESID 36 (Q): CA 55.286 55.286 53.714 1.572 RESID 36 (Q): CB 32.594 32.594 31.874 0.720 RESID 36 (Q): H 9.050 9.050 8.058 0.992 RESID 37 (I): N 125.606 125.606 121.152 4.454 RESID 37 (I): HA 4.807 4.807 4.951 -0.144 RESID 37 (I): C 174.921 174.921 174.507 0.414 RESID 37 (I): CA 59.869 59.869 59.568 0.301 RESID 37 (I): CB 39.750 39.750 41.598 -1.848 RESID 37 (I): H 8.828 8.828 7.911 0.917 RESID 38 (D): N 128.163 128.163 123.649 4.514 RESID 38 (D): HA 5.259 5.259 5.014 0.245 RESID 38 (D): C 176.122 176.122 175.593 0.529 RESID 38 (D): CA 52.316 52.316 51.937 0.379 RESID 38 (D): CB 43.251 43.251 43.668 -0.417 RESID 38 (D): H 9.226 9.226 8.533 0.693 RESID 39 (G): N 107.273 107.273 105.678 1.595 RESID 39 (G): C 171.808 171.808 173.007 -1.199 RESID 39 (G): CA 45.108 45.108 43.870 1.238 RESID 39 (G): H 8.682 8.682 8.528 0.154 RESID 40 (C): N 114.602 114.602 118.560 -3.958 RESID 40 (C): HA 4.832 4.832 4.686 0.146 RESID 40 (C): CA 55.517 55.517 57.629 -2.112 RESID 40 (C): CB 30.872 30.872 30.768 0.104 RESID 40 (C): H 7.784 7.784 8.102 -0.318 RESID 41 (D): N 121.388 121.388 123.516 -2.128 RESID 41 (D): HA 4.618 4.618 4.602 0.016 RESID 41 (D): CA 54.808 54.808 55.765 -0.957 RESID 41 (D): CB 41.299 41.299 41.069 0.230 RESID 41 (D): H 8.496 8.496 8.686 -0.190 RESID 42 (Q): N 118.506 118.506 119.851 -1.345 RESID 42 (Q): HA 4.900 4.900 4.786 0.114 RESID 42 (Q): CA 52.529 52.529 53.395 -0.866 RESID 42 (Q): CB 30.580 30.580 28.980 1.601 RESID 42 (Q): H 7.592 7.592 8.125 -0.533 RESID 43 (P): HA 4.438 4.438 4.548 -0.110 RESID 43 (P): CA 63.283 63.283 62.303 0.980 RESID 43 (P): CB 32.178 32.178 32.509 -0.331 RESID 44 (G): N 109.062 109.062 105.659 3.403 RESID 44 (G): CA 45.265 45.265 44.050 1.215 RESID 44 (G): H 8.249 8.249 8.378 -0.129 RESID 45 (P): HA 4.535 4.535 4.494 0.041 RESID 45 (P): CA 63.511 63.511 62.678 0.833 RESID 45 (P): CB 33.193 33.193 32.541 0.652 RESID 46 (D): N 121.254 121.254 116.453 4.801 RESID 46 (D): HA 4.784 4.784 4.245 0.539 RESID 46 (D): C 174.555 174.555 174.679 -0.124 RESID 46 (D): CA 55.268 55.268 54.980 0.288 RESID 46 (D): CB 43.360 43.360 41.262 2.098 RESID 46 (D): H 8.533 8.533 8.490 0.043 RESID 47 (N): N 118.452 118.452 121.414 -2.962 RESID 47 (N): HA 4.912 4.912 4.946 -0.034 RESID 47 (N): C 172.394 172.394 174.801 -2.407 RESID 47 (N): CA 52.877 52.877 51.614 1.263 RESID 47 (N): CB 42.185 42.185 39.350 2.835 RESID 47 (N): H 8.668 8.668 8.408 0.260 RESID 48 (I): N 126.910 126.910 125.840 1.070 RESID 48 (I): HA 5.269 5.269 3.966 1.303 RESID 48 (I): CA 57.457 57.457 61.105 -3.648 RESID 48 (I): CB 39.411 39.411 37.250 2.161 RESID 48 (I): H 8.377 8.377 8.316 0.061 RESID 49 (P): HA 4.571 4.571 4.462 0.109 RESID 49 (P): CA 62.019 62.019 62.349 -0.330 RESID 49 (P): CB 34.068 34.068 32.663 1.405 RESID 50 (D): N 117.512 117.512 118.522 -1.010 RESID 50 (D): HA 4.847 4.847 4.746 0.101 RESID 50 (D): C 175.105 175.105 174.899 0.206 RESID 50 (D): CA 52.186 52.186 53.377 -1.191 RESID 50 (D): CB 40.206 40.206 40.666 -0.460 RESID 50 (D): H 7.928 7.928 8.556 -0.628 RESID 51 (C): N 117.841 117.841 118.120 -0.279 RESID 51 (C): HA 4.645 4.645 4.792 -0.147 RESID 51 (C): C 173.952 173.952 173.376 0.576 RESID 51 (C): CA 57.079 57.079 57.380 -0.301 RESID 51 (C): CB 31.834 31.834 30.002 1.832 RESID 51 (C): H 6.998 6.998 7.736 -0.738 RESID 52 (D): N 113.831 113.831 124.009 -10.178 RESID 52 (D): HA 4.790 4.790 4.708 0.082 RESID 52 (D): C 177.522 177.522 175.311 2.211 RESID 52 (D): CA 52.266 52.266 52.833 -0.567 RESID 52 (D): CB 41.108 41.108 39.553 1.555 RESID 52 (D): H 7.839 7.839 8.456 -0.617 RESID 53 (C): N 120.924 120.924 120.675 0.249 RESID 53 (C): HA 4.176 4.176 4.269 -0.093 RESID 53 (C): C 177.320 177.320 176.152 1.168 RESID 53 (C): CA 62.456 62.456 59.306 3.150 RESID 53 (C): CB 31.077 31.077 27.525 3.552 RESID 53 (C): H 8.180 8.180 8.431 -0.251 RESID 54 (T): N 108.381 108.381 112.682 -4.301 RESID 54 (T): HA 4.168 4.168 4.349 -0.181 RESID 54 (T): C 172.044 172.044 174.416 -2.372 RESID 54 (T): CA 60.645 60.645 63.840 -3.195 RESID 54 (T): CB 69.425 69.425 69.706 -0.280 RESID 54 (T): H 8.728 8.728 8.242 0.486 RESID 55 (S): N 114.465 114.465 119.497 -5.032 RESID 55 (S): HA 4.906 4.906 4.946 -0.040 RESID 55 (S): C 172.897 172.897 174.514 -1.617 RESID 55 (S): CA 56.279 56.279 57.544 -1.265 RESID 55 (S): CB 66.156 66.156 63.196 2.960 RESID 55 (S): H 7.433 7.433 7.854 -0.421 RESID 56 (G): N 106.492 106.492 111.046 -4.554 RESID 56 (G): C 172.400 172.400 172.466 -0.066 RESID 56 (G): CA 46.778 46.778 44.014 2.764 RESID 56 (G): H 8.431 8.431 8.514 -0.083 RESID 57 (C): N 123.907 123.907 117.264 6.643 RESID 57 (C): HA 5.755 5.755 5.717 0.038 RESID 57 (C): C 171.012 171.012 173.129 -2.117 RESID 57 (C): CA 54.317 54.317 56.803 -2.486 RESID 57 (C): CB 32.040 32.040 30.656 1.384 RESID 57 (C): H 9.782 9.782 8.732 1.050 RESID 58 (Y): N 121.251 121.251 122.183 -0.932 RESID 58 (Y): HA 6.413 6.413 5.810 0.603 RESID 58 (Y): C 172.177 172.177 173.618 -1.441 RESID 58 (Y): CA 54.179 54.179 54.355 -0.176 RESID 58 (Y): CB 44.751 44.751 41.999 2.752 RESID 58 (Y): H 9.324 9.324 9.050 0.274 RESID 59 (Y): N 119.921 119.921 125.664 -5.743 RESID 59 (Y): HA 3.155 3.155 3.599 -0.444 RESID 59 (Y): C 173.490 173.490 174.039 -0.549 RESID 59 (Y): CA 56.439 56.439 56.192 0.247 RESID 59 (Y): CB 38.280 38.280 37.152 1.128 RESID 59 (Y): H 7.851 7.851 7.659 0.192 RESID 60 (S): N 122.333 122.333 123.054 -0.721 RESID 60 (S): HA 4.286 4.286 4.113 0.173 RESID 60 (S): C 174.282 174.282 175.027 -0.745 RESID 60 (S): CA 54.201 54.201 56.799 -2.598 RESID 60 (S): CB 63.429 63.429 63.751 -0.321 RESID 60 (S): H 7.184 7.184 8.082 -0.898 RESID 61 (R): N 131.876 131.876 127.937 3.939 RESID 61 (R): HA 3.755 3.755 3.813 -0.058 RESID 61 (R): C 179.454 179.454 177.433 2.021 RESID 61 (R): CA 58.733 58.733 57.756 0.977 RESID 61 (R): CB 29.216 29.216 29.704 -0.488 RESID 61 (R): H 9.058 9.058 8.183 0.875 RESID 62 (S): N 115.806 115.806 113.747 2.059 RESID 62 (S): HA 4.021 4.021 4.263 -0.242 RESID 62 (S): C 177.405 177.405 174.811 2.594 RESID 62 (S): CA 60.787 60.787 60.909 -0.122 RESID 62 (S): CB 60.994 60.994 63.243 -2.249 RESID 62 (S): H 8.933 8.933 8.295 0.638 RESID 63 (L): N 120.142 120.142 118.752 1.390 RESID 63 (L): HA 4.315 4.315 4.600 -0.285 RESID 63 (L): C 175.462 175.462 176.358 -0.896 RESID 63 (L): CA 54.589 54.589 53.558 1.031 RESID 63 (L): CB 41.583 41.583 42.654 -1.071 RESID 63 (L): H 7.372 7.372 7.069 0.303 RESID 64 (D): N 124.723 124.723 119.450 5.273 RESID 64 (D): HA 4.308 4.308 4.212 0.096 RESID 64 (D): C 174.405 174.405 174.416 -0.011 RESID 64 (D): CA 54.269 54.269 55.417 -1.148 RESID 64 (D): CB 39.892 39.892 39.663 0.230 RESID 64 (D): H 8.122 8.122 7.921 0.201 RESID 65 (R): N 111.932 111.932 112.595 -0.663 RESID 65 (R): HA 4.648 4.648 4.678 -0.030 RESID 65 (R): C 172.842 172.842 173.938 -1.096 RESID 65 (R): CA 54.327 54.327 54.847 -0.520 RESID 65 (R): CB 33.013 33.013 31.316 1.697 RESID 65 (R): H 7.434 7.434 7.804 -0.370 RESID 66 (Y): N 121.286 121.286 122.230 -0.944 RESID 66 (Y): HA 4.821 4.821 4.846 -0.025 RESID 66 (Y): C 176.123 176.123 176.466 -0.343 RESID 66 (Y): CA 56.752 56.752 59.469 -2.717 RESID 66 (Y): CB 41.877 41.877 39.151 2.726 RESID 66 (Y): H 8.068 8.068 8.679 -0.611 RESID 67 (I): N 119.080 119.080 119.818 -0.738 RESID 67 (I): HA 4.620 4.620 4.850 -0.230 RESID 67 (I): CA 57.840 57.840 57.226 0.614 RESID 67 (I): CB 41.191 41.191 41.491 -0.300 RESID 67 (I): H 8.640 8.640 8.725 -0.085 RESID 68 (P): HA 4.772 4.772 5.015 -0.243 RESID 68 (P): CA 62.709 62.709 62.679 0.030 RESID 68 (P): CB 32.923 32.923 31.216 1.707 RESID 69 (V): N 120.668 120.668 117.333 3.335 RESID 69 (V): HA 4.764 4.764 4.579 0.185 RESID 69 (V): C 171.299 171.299 173.682 -2.383 RESID 69 (V): CA 60.758 60.758 58.842 1.916 RESID 69 (V): CB 36.158 36.158 35.626 0.532 RESID 69 (V): H 8.866 8.866 8.735 0.131 RESID 70 (E): N 127.352 127.352 120.934 6.418 RESID 70 (E): HA 4.694 4.694 4.866 -0.172 RESID 70 (E): C 176.084 176.084 175.023 1.061 RESID 70 (E): CA 55.438 55.438 55.327 0.111 RESID 70 (E): CB 31.941 31.941 31.476 0.466 RESID 70 (E): H 8.303 8.303 8.541 -0.238 RESID 71 (C): N 118.985 118.985 124.004 -5.019 RESID 71 (C): HA 5.283 5.283 4.943 0.340 RESID 71 (C): C 173.987 173.987 173.351 0.636 RESID 71 (C): CA 56.927 56.927 57.094 -0.167 RESID 71 (C): CB 32.056 32.056 31.819 0.237 RESID 71 (C): H 8.044 8.044 8.629 -0.585 RESID 72 (E): N 119.188 119.188 120.329 -1.141 RESID 72 (E): HA 4.550 4.550 4.483 0.067 RESID 72 (E): C 175.540 175.540 175.211 0.329 RESID 72 (E): CA 54.422 54.422 54.105 0.317 RESID 72 (E): CB 32.723 32.723 30.549 2.174 RESID 72 (E): H 8.651 8.651 8.818 -0.167 RESID 73 (A): N 128.127 128.127 127.924 0.203 RESID 73 (A): HA 4.894 4.894 4.072 0.822 RESID 73 (A): C 177.065 177.065 176.507 0.558 RESID 73 (A): CA 51.934 51.934 52.245 -0.312 RESID 73 (A): CB 19.744 19.744 19.155 0.589 RESID 73 (A): H 8.825 8.825 8.478 0.347 RESID 74 (H): N 120.049 120.049 124.417 -4.368 RESID 74 (H): HA 4.730 4.730 4.686 0.044 RESID 74 (H): C 173.973 173.973 175.067 -1.094 RESID 74 (H): CA 54.940 54.940 55.090 -0.150 RESID 74 (H): CB 32.641 32.641 32.074 0.567 RESID 74 (H): H 8.813 8.813 8.364 0.449 RESID 75 (D): N 125.469 125.469 125.400 0.069 RESID 75 (D): HA 4.619 4.619 4.529 0.090 RESID 75 (D): CA 57.576 57.576 57.387 0.189 RESID 75 (D): CB 42.215 42.215 41.558 0.657 RESID 75 (D): H 8.951 8.951 8.991 -0.040 RESID 76 (W): N 113.768 113.768 115.347 -1.579 RESID 76 (W): HA 5.455 5.455 5.447 0.008 RESID 76 (W): CA 54.833 54.833 56.320 -1.487 RESID 76 (W): CB 31.701 31.701 30.909 0.792 RESID 76 (W): H 7.574 7.574 7.388 0.186 RESID 77 (Y): N 122.650 122.650 121.894 0.756 RESID 77 (Y): CA 57.248 57.248 56.323 0.925 RESID 77 (Y): CB 33.700 33.700 42.068 -8.368 RESID 77 (Y): H 8.981 8.981 8.301 0.680 RESID 78 (P): HA 4.493 4.493 4.798 -0.305 RESID 78 (P): CA 62.242 62.242 62.741 -0.499 RESID 78 (P): CB 31.237 31.237 32.669 -1.432 RESID 79 (V): N 123.871 123.871 121.250 2.621 RESID 79 (V): HA 3.953 3.953 4.534 -0.581 RESID 79 (V): C 174.991 174.991 174.189 0.802 RESID 79 (V): CA 61.545 61.545 59.517 2.028 RESID 79 (V): CB 33.090 33.090 35.870 -2.780 RESID 79 (V): H 8.512 8.512 8.918 -0.406 RESID 80 (E): N 124.050 124.050 127.859 -3.809 RESID 80 (E): HA 4.072 4.072 4.351 -0.279 RESID 80 (E): C 175.607 175.607 175.540 0.067 RESID 80 (E): CA 56.291 56.291 55.869 0.422 RESID 80 (E): CB 30.272 30.272 29.934 0.338 RESID 80 (E): H 8.068 8.068 8.479 -0.411 RESID 81 (E): N 120.701 120.701 122.037 -1.336 RESID 81 (E): HA 4.194 4.194 4.387 -0.193 RESID 81 (E): C 175.817 175.817 176.826 -1.009 RESID 81 (E): CA 57.390 57.390 57.407 -0.017 RESID 81 (E): CB 30.713 30.713 29.867 0.845 RESID 81 (E): H 8.751 8.751 8.501 0.250 RESID 82 (T): N 115.162 115.162 120.110 -4.948 RESID 82 (T): HA 4.688 4.688 4.450 0.238 RESID 82 (T): CA 60.041 60.041 61.868 -1.827 RESID 82 (T): CB 73.866 73.866 69.116 4.750 RESID 82 (T): H 8.631 8.631 8.714 -0.083 RESID 83 (Q): N 116.650 116.650 119.525 -2.875 RESID 83 (Q): HA 4.629 4.629 3.646 0.983 RESID 83 (Q): CA 57.643 57.643 58.925 -1.282 RESID 83 (Q): CB 30.537 30.537 26.992 3.545 RESID 83 (Q): H 8.714 8.714 8.538 0.176 RESID 86 (P): HA 4.779 4.779 4.408 0.371 RESID 86 (P): CA 62.018 62.018 62.477 -0.459 RESID 86 (P): CB 32.818 32.818 32.676 0.142 RESID 87 (K): N 123.136 123.136 121.107 2.029 RESID 87 (K): HA 4.545 4.545 4.573 -0.028 RESID 87 (K): C 176.411 176.411 176.170 0.241 RESID 87 (K): CA 57.800 57.800 56.473 1.327 RESID 87 (K): CB 32.322 32.322 32.941 -0.619 RESID 87 (K): H 8.936 8.936 8.389 0.547 RESID 88 (H): N 119.788 119.788 123.042 -3.254 RESID 88 (H): HA 4.973 4.973 4.600 0.373 RESID 88 (H): C 171.431 171.431 172.911 -1.480 RESID 88 (H): CA 55.171 55.171 55.539 -0.368 RESID 88 (H): CB 29.695 29.695 33.523 -3.828 RESID 88 (H): H 8.490 8.490 8.993 -0.503 RESID 89 (I): N 120.371 120.371 121.581 -1.210 RESID 89 (I): HA 4.453 4.453 4.550 -0.097 RESID 89 (I): C 176.167 176.167 175.688 0.479 RESID 89 (I): CA 60.066 60.066 59.724 0.342 RESID 89 (I): CB 38.855 38.855 37.538 1.317 RESID 89 (I): H 8.417 8.417 8.581 -0.164 RESID 90 (Q): N 122.913 122.913 125.190 -2.277 RESID 90 (Q): HA 5.313 5.313 4.152 1.161 RESID 90 (Q): CA 54.194 54.194 53.635 0.560 RESID 90 (Q): CB 32.780 32.780 31.307 1.473 RESID 90 (Q): H 8.286 8.286 8.561 -0.275 RESID 91 (Y): N 117.779 117.779 116.419 1.360 RESID 91 (Y): HA 5.394 5.394 5.114 0.280 RESID 91 (Y): C 175.762 175.762 175.616 0.146 RESID 91 (Y): CA 56.672 56.672 55.882 0.790 RESID 91 (Y): CB 41.701 41.701 41.961 -0.259 RESID 91 (Y): H 8.086 8.086 8.203 -0.117 RESID 92 (N): N 113.182 113.182 115.352 -2.170 RESID 92 (N): HA 4.558 4.558 4.445 0.113 RESID 92 (N): C 172.369 172.369 173.765 -1.396 RESID 92 (N): CA 55.522 55.522 54.143 1.379 RESID 92 (N): CB 37.732 37.732 37.039 0.693 RESID 92 (N): H 8.529 8.529 8.857 -0.328 RESID 93 (L): N 117.359 117.359 119.597 -2.238 RESID 93 (L): HA 5.455 5.455 4.857 0.598 RESID 93 (L): C 177.709 177.709 175.987 1.722 RESID 93 (L): CA 54.341 54.341 54.296 0.045 RESID 93 (L): CB 47.006 47.006 42.746 4.260 RESID 93 (L): H 7.846 7.846 8.053 -0.207 RESID 94 (L): N 123.298 123.298 127.060 -3.762 RESID 94 (L): HA 5.014 5.014 4.816 0.198 RESID 94 (L): C 175.771 175.771 176.392 -0.621 RESID 94 (L): CA 53.889 53.889 54.181 -0.292 RESID 94 (L): CB 44.784 44.784 42.947 1.837 RESID 94 (L): H 9.155 9.155 9.071 0.084 RESID 95 (I): N 121.585 121.585 125.475 -3.890 RESID 95 (I): HA 5.166 5.166 4.706 0.460 RESID 95 (I): C 175.885 175.885 175.610 0.275 RESID 95 (I): CA 59.795 59.795 59.262 0.533 RESID 95 (I): CB 39.820 39.820 38.382 1.438 RESID 95 (I): H 8.920 8.920 7.908 1.012 RESID 96 (G): N 115.891 115.891 114.976 0.915 RESID 96 (G): C 171.937 171.937 172.611 -0.674 RESID 96 (G): CA 44.865 44.865 44.492 0.373 RESID 96 (G): H 9.223 9.223 9.026 0.197 RESID 97 (E): N 119.340 119.340 125.474 -6.134 RESID 97 (E): HA 4.831 4.831 4.058 0.773 RESID 97 (E): C 175.567 175.567 176.053 -0.486 RESID 97 (E): CA 55.736 55.736 56.652 -0.916 RESID 97 (E): CB 31.009 31.009 29.862 1.147 RESID 97 (E): H 8.197 8.197 8.590 -0.393 RESID 98 (G): N 113.912 113.912 113.379 0.533 RESID 98 (G): CA 45.089 45.089 43.816 1.273 RESID 98 (G): H 7.767 7.767 7.503 0.264 RESID 99 (P): HA 4.347 4.347 4.530 -0.183 RESID 99 (P): CA 62.396 62.396 62.551 -0.155 RESID 99 (P): CB 32.558 32.558 32.890 -0.332 RESID 100 (C): N 122.972 122.972 121.494 1.478 RESID 100 (C): HA 4.567 4.567 4.759 -0.192 RESID 100 (C): C 172.077 172.077 172.992 -0.915 RESID 100 (C): CA 60.097 60.097 58.379 1.718 RESID 100 (C): CB 28.063 28.063 28.726 -0.663 RESID 100 (C): H 8.219 8.219 8.374 -0.155 RESID 101 (V): N 123.973 123.973 123.711 0.262 RESID 101 (V): HA 4.888 4.888 4.517 0.371 RESID 101 (V): CA 58.947 58.947 58.823 0.124 RESID 101 (V): CB 32.322 32.322 33.684 -1.362 RESID 101 (V): H 8.662 8.662 8.013 0.649 RESID 103 (G): C 175.333 175.333 174.632 0.701 RESID 103 (G): CA 45.683 45.683 45.634 0.049 RESID 104 (D): N 121.740 121.740 123.081 -1.341 RESID 104 (D): HA 4.836 4.836 4.375 0.461 RESID 104 (D): C 176.601 176.601 175.955 0.646 RESID 104 (D): CA 54.700 54.700 55.739 -1.040 RESID 104 (D): CB 41.322 41.322 41.034 0.288 RESID 104 (D): H 8.217 8.217 7.897 0.320 RESID 105 (A): N 121.750 121.750 119.889 1.861 RESID 105 (A): HA 3.707 3.707 3.847 -0.140 RESID 105 (A): C 175.218 175.218 177.583 -2.365 RESID 105 (A): CA 54.002 54.002 53.333 0.669 RESID 105 (A): CB 18.021 18.021 18.188 -0.167 RESID 105 (A): H 7.672 7.672 8.000 -0.328 RESID 106 (G): N 110.675 110.675 111.476 -0.801 RESID 106 (G): C 174.112 174.112 174.664 -0.552 RESID 106 (G): CA 45.354 45.354 44.712 0.641 RESID 106 (G): H 8.781 8.781 7.910 0.871 RESID 107 (G): N 104.052 104.052 110.266 -6.214 RESID 107 (G): C 173.970 173.970 174.413 -0.443 RESID 107 (G): CA 46.405 46.405 45.040 1.365 RESID 107 (G): H 7.727 7.727 7.721 0.006 RESID 108 (K): N 122.212 122.212 125.354 -3.142 RESID 108 (K): HA 4.442 4.442 4.270 0.172 RESID 108 (K): C 175.056 175.056 175.781 -0.725 RESID 108 (K): CA 58.497 58.497 56.690 1.807 RESID 108 (K): CB 36.053 36.053 33.183 2.870 RESID 108 (K): H 8.553 8.553 8.424 0.129 RESID 109 (L): N 119.300 119.300 128.007 -8.707 RESID 109 (L): HA 4.881 4.881 5.272 -0.391 RESID 109 (L): C 175.017 175.017 174.634 0.383 RESID 109 (L): CA 53.372 53.372 53.898 -0.526 RESID 109 (L): CB 43.275 43.275 43.752 -0.477 RESID 109 (L): H 8.065 8.065 9.020 -0.955 RESID 110 (L): N 126.757 126.757 127.759 -1.002 RESID 110 (L): HA 5.498 5.498 4.861 0.637 RESID 110 (L): C 176.125 176.125 175.830 0.295 RESID 110 (L): CA 55.318 55.318 54.314 1.004 RESID 110 (L): CB 44.799 44.799 44.321 0.478 RESID 110 (L): H 9.450 9.450 9.131 0.319 RESID 111 (C): N 118.897 118.897 120.562 -1.665 RESID 111 (C): HA 5.254 5.254 4.835 0.419 RESID 111 (C): C 177.063 177.063 175.789 1.274 RESID 111 (C): CA 57.201 57.201 56.544 0.657 RESID 111 (C): CB 32.532 32.532 30.730 1.802 RESID 111 (C): H 8.575 8.575 8.693 -0.118 RESID 112 (R): N 116.382 116.382 120.077 -3.695 RESID 112 (R): HA 3.918 3.918 3.920 -0.002 RESID 112 (R): C 176.892 176.892 177.475 -0.583 RESID 112 (R): CA 59.714 59.714 58.730 0.984 RESID 112 (R): CB 29.874 29.874 29.550 0.324 RESID 112 (R): H 8.350 8.350 8.615 -0.265 RESID 113 (H): N 121.579 121.579 113.456 8.123 RESID 113 (H): HA 4.480 4.480 4.728 -0.248 RESID 113 (H): C 175.439 175.439 175.869 -0.430 RESID 113 (H): CA 58.739 58.739 56.376 2.363 RESID 113 (H): CB 31.050 31.050 30.764 0.286 RESID 113 (H): H 10.445 10.445 7.231 3.214 RESID 114 (G): N 108.273 108.273 105.069 3.204 RESID 114 (G): C 169.307 169.307 173.025 -3.718 RESID 114 (G): CA 45.413 45.413 44.869 0.544 RESID 114 (G): H 7.689 7.689 7.425 0.264 RESID 115 (V): N 120.998 120.998 121.300 -0.302 RESID 115 (V): HA 4.476 4.476 4.071 0.405 RESID 115 (V): C 173.881 173.881 176.927 -3.046 RESID 115 (V): CA 62.513 62.513 64.426 -1.913 RESID 115 (V): CB 32.113 32.113 31.294 0.819 RESID 115 (V): H 8.455 8.455 8.562 -0.107 RESID 116 (I): N 114.566 114.566 116.849 -2.283 RESID 116 (I): HA 4.603 4.603 4.617 -0.014 RESID 116 (I): C 175.445 175.445 174.717 0.728 RESID 116 (I): CA 61.470 61.470 60.261 1.209 RESID 116 (I): CB 40.782 40.782 39.148 1.634 RESID 116 (I): H 8.460 8.460 9.124 -0.664 RESID 117 (G): N 106.195 106.195 107.905 -1.710 RESID 117 (G): C 171.664 171.664 171.884 -0.220 RESID 117 (G): CA 46.303 46.303 45.842 0.461 RESID 117 (G): H 7.827 7.827 7.537 0.290 RESID 118 (I): N 109.501 109.501 115.728 -6.227 RESID 118 (I): HA 5.611 5.611 5.597 0.014 RESID 118 (I): C 176.642 176.642 175.250 1.392 RESID 118 (I): CA 58.787 58.787 57.631 1.156 RESID 118 (I): CB 43.351 43.351 41.919 1.433 RESID 118 (I): H 7.571 7.571 7.995 -0.424 RESID 119 (I): N 124.258 124.258 119.842 4.416 RESID 119 (I): HA 3.774 3.774 3.473 0.301 RESID 119 (I): C 177.447 177.447 176.704 0.743 RESID 119 (I): CA 64.399 64.399 61.681 2.718 RESID 119 (I): CB 39.393 39.393 36.325 3.068 RESID 119 (I): H 9.465 9.465 8.031 1.434 RESID 120 (T): N 122.153 122.153 122.294 -0.141 RESID 120 (T): HA 4.670 4.670 4.267 0.403 RESID 120 (T): C 171.416 171.416 174.047 -2.631 RESID 120 (T): CA 61.440 61.440 61.778 -0.338 RESID 120 (T): CB 70.455 70.455 69.328 1.127 RESID 120 (T): H 9.400 9.400 8.061 1.339 RESID 121 (A): N 124.014 124.014 120.855 3.159 RESID 121 (A): HA 4.583 4.583 4.547 0.036 RESID 121 (A): C 173.695 173.695 174.569 -0.874 RESID 121 (A): CA 51.833 51.833 51.766 0.067 RESID 121 (A): CB 22.523 22.523 19.833 2.690 RESID 121 (A): H 7.885 7.885 6.995 0.890 RESID 122 (G): N 103.252 103.252 106.231 -2.979 RESID 122 (G): C 172.124 172.124 173.295 -1.171 RESID 122 (G): CA 45.917 45.917 45.071 0.846 RESID 122 (G): H 7.828 7.828 8.438 -0.610 RESID 123 (G): N 107.688 107.688 107.111 0.577 RESID 123 (G): C 174.470 174.470 173.209 1.261 RESID 123 (G): CA 45.051 45.051 45.196 -0.145 RESID 123 (G): H 8.285 8.285 8.608 -0.323 RESID 124 (D): N 120.288 120.288 119.574 0.714 RESID 124 (D): HA 4.621 4.621 4.333 0.288 RESID 124 (D): C 176.061 176.061 177.043 -0.982 RESID 124 (D): CA 55.465 55.465 54.989 0.476 RESID 124 (D): CB 40.111 40.111 40.687 -0.576 RESID 124 (D): H 9.054 9.054 7.969 1.085 RESID 125 (G): N 105.482 105.482 108.418 -2.936 RESID 125 (G): C 174.566 174.566 172.833 1.733 RESID 125 (G): CA 45.493 45.493 45.391 0.102 RESID 125 (G): H 8.567 8.567 8.805 -0.238 RESID 126 (H): N 117.677 117.677 118.399 -0.722 RESID 126 (H): HA 5.449 5.449 5.179 0.270 RESID 126 (H): C 172.058 172.058 173.334 -1.276 RESID 126 (H): CA 54.653 54.653 55.234 -0.581 RESID 126 (H): CB 31.709 31.709 32.774 -1.065 RESID 126 (H): H 7.852 7.852 7.584 0.268 RESID 127 (V): N 121.145 121.145 124.915 -3.770 RESID 127 (V): HA 4.230 4.230 4.331 -0.101 RESID 127 (V): C 170.317 170.317 173.705 -3.388 RESID 127 (V): CA 60.125 60.125 60.108 0.017 RESID 127 (V): CB 34.681 34.681 34.484 0.197 RESID 127 (V): H 8.857 8.857 8.904 -0.047 RESID 128 (A): N 127.867 127.867 131.856 -3.989 RESID 128 (A): HA 5.222 5.222 4.890 0.332 RESID 128 (A): C 175.506 175.506 175.857 -0.351 RESID 128 (A): CA 49.199 49.199 50.827 -1.628 RESID 128 (A): CB 21.731 21.731 20.882 0.849 RESID 128 (A): H 8.400 8.400 8.549 -0.149 RESID 129 (F): N 121.202 121.202 117.847 3.355 RESID 129 (F): HA 5.301 5.301 5.139 0.162 RESID 129 (F): C 176.082 176.082 175.430 0.652 RESID 129 (F): CA 54.759 54.759 56.781 -2.022 RESID 129 (F): CB 41.372 41.372 43.794 -2.422 RESID 129 (F): H 9.689 9.689 8.274 1.415 RESID 130 (T): N 121.809 121.809 120.077 1.732 RESID 130 (T): HA 4.573 4.573 4.767 -0.194 RESID 130 (T): C 173.050 173.050 174.181 -1.131 RESID 130 (T): CA 63.487 63.487 61.347 2.140 RESID 130 (T): CB 70.852 70.852 69.657 1.195 RESID 130 (T): H 8.848 8.848 8.942 -0.094 RESID 131 (D): N 128.382 128.382 129.659 -1.277 RESID 131 (D): HA 4.915 4.915 4.735 0.180 RESID 131 (D): C 175.616 175.616 176.836 -1.220 RESID 131 (D): CA 52.924 52.924 54.673 -1.749 RESID 131 (D): CB 41.513 41.513 41.111 0.402 RESID 131 (D): H 8.722 8.722 8.270 0.452 RESID 132 (L): N 123.250 123.250 126.845 -3.595 RESID 132 (L): HA 4.325 4.325 4.360 -0.035 RESID 132 (L): C 179.704 179.704 178.046 1.658 RESID 132 (L): CA 55.286 55.286 56.376 -1.089 RESID 132 (L): CB 42.640 42.640 42.304 0.336 RESID 132 (L): H 8.788 8.788 8.352 0.436 RESID 133 (R): N 119.561 119.561 120.533 -0.972 RESID 133 (R): HA 3.977 3.977 4.151 -0.174 RESID 133 (R): C 177.476 177.476 175.162 2.314 RESID 133 (R): CA 61.799 61.799 60.724 1.075 RESID 133 (R): CB 27.601 27.601 28.271 -0.670 RESID 133 (R): H 8.961 8.961 7.843 1.118 RESID 134 (P): HA 4.284 4.284 4.372 -0.088 RESID 134 (P): C 175.695 175.695 175.465 0.230 RESID 134 (P): CA 64.508 64.508 63.676 0.832 RESID 134 (P): CB 31.008 31.008 29.970 1.038 RESID 135 (Y): N 114.745 114.745 119.387 -4.642 RESID 135 (Y): HA 4.420 4.420 4.576 -0.156 RESID 135 (Y): C 175.146 175.146 174.937 0.209 RESID 135 (Y): CA 57.322 57.322 58.912 -1.590 RESID 135 (Y): CB 39.549 39.549 40.321 -0.772 RESID 135 (Y): H 7.419 7.419 8.705 -1.286 RESID 136 (N): N 119.088 119.088 118.946 0.142 RESID 136 (N): HA 4.622 4.622 5.125 -0.503 RESID 136 (N): C 175.650 175.650 175.589 0.061 RESID 136 (N): CA 53.601 53.601 52.360 1.241 RESID 136 (N): CB 38.741 38.741 40.439 -1.698 RESID 136 (N): H 7.245 7.245 7.816 -0.571 RESID 137 (I): N 126.031 126.031 122.457 3.574 RESID 137 (I): HA 4.135 4.135 4.356 -0.221 RESID 137 (I): C 175.636 175.636 175.840 -0.204 RESID 137 (I): CA 61.215 61.215 59.610 1.605 RESID 137 (I): CB 38.380 38.380 35.171 3.209 RESID 137 (I): H 7.849 7.849 8.537 -0.688 RESID 138 (K): N 125.271 125.271 122.572 2.699 RESID 138 (K): HA 4.368 4.368 4.041 0.327 RESID 138 (K): C 176.110 176.110 176.514 -0.404 RESID 138 (K): CA 55.906 55.906 58.619 -2.713 RESID 138 (K): CB 33.564 33.564 32.482 1.082 RESID 138 (K): H 8.171 8.171 8.132 0.039 RESID 139 (A): N 124.226 124.226 119.747 4.479 RESID 139 (A): HA 4.384 4.384 4.361 0.023 RESID 139 (A): C 177.788 177.788 176.053 1.735 RESID 139 (A): CA 52.522 52.522 52.335 0.187 RESID 139 (A): CB 19.531 19.531 19.263 0.268 RESID 139 (A): H 8.207 8.207 8.011 0.196 RESID 140 (T): N 112.869 112.869 112.046 0.823 RESID 140 (T): HA 4.390 4.390 4.750 -0.360 RESID 140 (T): C 174.522 174.522 173.478 1.044 RESID 140 (T): CA 61.685 61.685 61.365 0.320 RESID 140 (T): CB 69.961 69.961 71.227 -1.266 RESID 140 (T): H 8.094 8.094 8.106 -0.012 RESID 141 (S): N 118.138 118.138 115.548 2.590 RESID 141 (S): HA 4.500 4.500 4.679 -0.179 RESID 141 (S): C 173.503 173.503 173.451 0.052 RESID 141 (S): CA 58.315 58.315 57.793 0.522 RESID 141 (S): CB 64.039 64.039 64.393 -0.354 RESID 141 (S): H 8.209 8.209 8.640 -0.431 N HA C CA CB H RESID 3 (S): -5.793 -0.519 -0.281 -0.702 -2.597 0.668 RESID 4 (D): -5.695 -0.250 1.685 0.775 -0.720 -1.321 RESID 5 (L): 9.105 0.266 -0.061 -1.018 -1.978 1.050 RESID 6 (F): ----- 0.338 -1.330 -0.053 0.490 ----- RESID 7 (V): -2.706 0.290 -0.229 0.272 0.405 0.112 RESID 8 (H): 8.046 1.002 -0.954 -0.922 3.128 2.177 RESID 9 (T): 3.495 0.461 -1.189 -0.763 -0.057 0.793 RESID 10 (E): -1.886 0.037 -0.837 0.389 1.024 -0.207 RESID 11 (Q): -8.076 0.061 1.566 0.832 1.911 0.101 RESID 12 (A): 0.358 0.071 -0.670 -0.041 1.278 0.101 RESID 13 (I): -5.745 0.567 -0.535 0.224 1.843 0.738 RESID 14 (Y): -0.979 -0.246 -2.590 -0.340 -0.442 0.829 RESID 15 (K): ----- -0.449 ----- 0.603 -3.862 -0.537 RESID 16 (N): -10.216 0.316 0.658 0.663 -0.351 -0.510 RESID 17 (A): 0.238 -0.545 1.915 -0.178 -1.583 -1.097 RESID 18 (H): -6.315 0.086 -1.641 -0.406 -2.701 0.231 RESID 19 (L): -2.160 -0.079 -1.058 -1.779 -0.842 -0.303 RESID 20 (T): 7.706 0.198 -4.396 -1.812 1.552 0.103 RESID 21 (T): -1.259 1.016 ----- -6.067 3.024 0.142 RESID 22 (P): ----- 0.036 0.089 0.006 0.846 ----- RESID 23 (N): -1.645 0.345 1.047 -1.327 0.658 0.985 RESID 24 (D): -1.448 -0.008 -0.020 0.797 -0.713 -0.067 RESID 25 (Q): 0.611 0.157 0.466 -1.037 -0.015 0.691 RESID 26 (T): 10.418 0.456 0.204 1.674 -1.035 0.156 RESID 27 (I): 9.993 -0.115 0.328 0.309 0.948 1.153 RESID 28 (L): -1.888 -0.245 -1.477 0.636 1.659 0.136 RESID 29 (L): 4.017 -0.469 -1.045 0.031 -1.745 0.602 RESID 30 (A): 6.080 0.140 0.254 -1.092 -2.035 0.728 RESID 31 (L): 1.628 0.486 ----- 2.085 0.433 -0.277 RESID 32 (T): ----- -0.044 -1.860 -0.586 -0.042 0.058 RESID 33 (A): 0.699 0.823 -1.219 -0.664 -0.518 -0.406 RESID 34 (D): -0.803 -0.251 0.888 -0.489 0.729 -0.220 RESID 35 (L): 0.237 0.213 -1.345 0.942 2.232 0.433 RESID 36 (Q): 4.380 0.024 -0.616 1.572 0.720 0.992 RESID 37 (I): 4.454 -0.144 0.414 0.301 -1.848 0.917 RESID 38 (D): 4.514 0.245 0.529 0.379 -0.417 0.693 RESID 39 (G): 1.595 ----- -1.199 1.238 ----- 0.154 RESID 40 (C): -3.958 0.146 ----- -2.112 0.104 -0.318 RESID 41 (D): -2.128 0.016 ----- -0.957 0.230 -0.190 RESID 42 (Q): -1.345 0.114 ----- -0.866 1.601 -0.533 RESID 43 (P): ----- -0.110 ----- 0.980 -0.331 ----- RESID 44 (G): 3.403 ----- ----- 1.215 ----- -0.129 RESID 45 (P): ----- 0.041 ----- 0.833 0.652 ----- RESID 46 (D): 4.801 0.539 -0.124 0.288 2.098 0.043 RESID 47 (N): -2.962 -0.034 -2.407 1.263 2.835 0.260 RESID 48 (I): 1.070 1.303 ----- -3.648 2.161 0.061 RESID 49 (P): ----- 0.109 ----- -0.330 1.405 ----- RESID 50 (D): -1.010 0.101 0.206 -1.191 -0.460 -0.628 RESID 51 (C): -0.279 -0.147 0.576 -0.301 1.832 -0.738 RESID 52 (D): -10.178 0.082 2.211 -0.567 1.555 -0.617 RESID 53 (C): 0.249 -0.093 1.168 3.150 3.552 -0.251 RESID 54 (T): -4.301 -0.181 -2.372 -3.195 -0.280 0.486 RESID 55 (S): -5.032 -0.040 -1.617 -1.265 2.960 -0.421 RESID 56 (G): -4.554 ----- -0.066 2.764 ----- -0.083 RESID 57 (C): 6.643 0.038 -2.117 -2.486 1.384 1.050 RESID 58 (Y): -0.932 0.603 -1.441 -0.176 2.752 0.274 RESID 59 (Y): -5.743 -0.444 -0.549 0.247 1.128 0.192 RESID 60 (S): -0.721 0.173 -0.745 -2.598 -0.321 -0.898 RESID 61 (R): 3.939 -0.058 2.021 0.977 -0.488 0.875 RESID 62 (S): 2.059 -0.242 2.594 -0.122 -2.249 0.638 RESID 63 (L): 1.390 -0.285 -0.896 1.031 -1.071 0.303 RESID 64 (D): 5.273 0.096 -0.011 -1.148 0.230 0.201 RESID 65 (R): -0.663 -0.030 -1.096 -0.520 1.697 -0.370 RESID 66 (Y): -0.944 -0.025 -0.343 -2.717 2.726 -0.611 RESID 67 (I): -0.738 -0.230 ----- 0.614 -0.300 -0.085 RESID 68 (P): ----- -0.243 ----- 0.030 1.707 ----- RESID 69 (V): 3.335 0.185 -2.383 1.916 0.532 0.131 RESID 70 (E): 6.418 -0.172 1.061 0.111 0.466 -0.238 RESID 71 (C): -5.019 0.340 0.636 -0.167 0.237 -0.585 RESID 72 (E): -1.141 0.067 0.329 0.317 2.174 -0.167 RESID 73 (A): 0.203 0.822 0.558 -0.312 0.589 0.347 RESID 74 (H): -4.368 0.044 -1.094 -0.150 0.567 0.449 RESID 75 (D): 0.069 0.090 ----- 0.189 0.657 -0.040 RESID 76 (W): -1.579 0.008 ----- -1.487 0.792 0.186 RESID 77 (Y): 0.756 ----- ----- 0.925 -8.368 0.680 RESID 78 (P): ----- -0.305 ----- -0.499 -1.432 ----- RESID 79 (V): 2.621 -0.581 0.802 2.028 -2.780 -0.406 RESID 80 (E): -3.809 -0.279 0.067 0.422 0.338 -0.411 RESID 81 (E): -1.336 -0.193 -1.009 -0.017 0.845 0.250 RESID 82 (T): -4.948 0.238 ----- -1.827 4.750 -0.083 RESID 83 (Q): -2.875 0.983 ----- -1.282 3.545 0.176 RESID 86 (P): ----- 0.371 ----- -0.459 0.142 ----- RESID 87 (K): 2.029 -0.028 0.241 1.327 -0.619 0.547 RESID 88 (H): -3.254 0.373 -1.480 -0.368 -3.828 -0.503 RESID 89 (I): -1.210 -0.097 0.479 0.342 1.317 -0.164 RESID 90 (Q): -2.277 1.161 ----- 0.560 1.473 -0.275 RESID 91 (Y): 1.360 0.280 0.146 0.790 -0.259 -0.117 RESID 92 (N): -2.170 0.113 -1.396 1.379 0.693 -0.328 RESID 93 (L): -2.238 0.598 1.722 0.045 4.260 -0.207 RESID 94 (L): -3.762 0.198 -0.621 -0.292 1.837 0.084 RESID 95 (I): -3.890 0.460 0.275 0.533 1.438 1.012 RESID 96 (G): 0.915 ----- -0.674 0.373 ----- 0.197 RESID 97 (E): -6.134 0.773 -0.486 -0.916 1.147 -0.393 RESID 98 (G): 0.533 ----- ----- 1.273 ----- 0.264 RESID 99 (P): ----- -0.183 ----- -0.155 -0.332 ----- RESID 100 (C): 1.478 -0.192 -0.915 1.718 -0.663 -0.155 RESID 101 (V): 0.262 0.371 ----- 0.124 -1.362 0.649 RESID 103 (G): ----- ----- 0.701 0.049 ----- ----- RESID 104 (D): -1.341 0.461 0.646 -1.040 0.288 0.320 RESID 105 (A): 1.861 -0.140 -2.365 0.669 -0.167 -0.328 RESID 106 (G): -0.801 ----- -0.552 0.641 ----- 0.871 RESID 107 (G): -6.214 ----- -0.443 1.365 ----- 0.006 RESID 108 (K): -3.142 0.172 -0.725 1.807 2.870 0.129 RESID 109 (L): -8.707 -0.391 0.383 -0.526 -0.477 -0.955 RESID 110 (L): -1.002 0.637 0.295 1.004 0.478 0.319 RESID 111 (C): -1.665 0.419 1.274 0.657 1.802 -0.118 RESID 112 (R): -3.695 -0.002 -0.583 0.984 0.324 -0.265 RESID 113 (H): 8.123 -0.248 -0.430 2.363 0.286 3.214 RESID 114 (G): 3.204 ----- -3.718 0.544 ----- 0.264 RESID 115 (V): -0.302 0.405 -3.046 -1.913 0.819 -0.107 RESID 116 (I): -2.283 -0.014 0.728 1.209 1.634 -0.664 RESID 117 (G): -1.710 ----- -0.220 0.461 ----- 0.290 RESID 118 (I): -6.227 0.014 1.392 1.156 1.433 -0.424 RESID 119 (I): 4.416 0.301 0.743 2.718 3.068 1.434 RESID 120 (T): -0.141 0.403 -2.631 -0.338 1.127 1.339 RESID 121 (A): 3.159 0.036 -0.874 0.067 2.690 0.890 RESID 122 (G): -2.979 ----- -1.171 0.846 ----- -0.610 RESID 123 (G): 0.577 ----- 1.261 -0.145 ----- -0.323 RESID 124 (D): 0.714 0.288 -0.982 0.476 -0.576 1.085 RESID 125 (G): -2.936 ----- 1.733 0.102 ----- -0.238 RESID 126 (H): -0.722 0.270 -1.276 -0.581 -1.065 0.268 RESID 127 (V): -3.770 -0.101 -3.388 0.017 0.197 -0.047 RESID 128 (A): -3.989 0.332 -0.351 -1.628 0.849 -0.149 RESID 129 (F): 3.355 0.162 0.652 -2.022 -2.422 1.415 RESID 130 (T): 1.732 -0.194 -1.131 2.140 1.195 -0.094 RESID 131 (D): -1.277 0.180 -1.220 -1.749 0.402 0.452 RESID 132 (L): -3.595 -0.035 1.658 -1.089 0.336 0.436 RESID 133 (R): -0.972 -0.174 2.314 1.075 -0.670 1.118 RESID 134 (P): ----- -0.088 0.230 0.832 1.038 ----- RESID 135 (Y): -4.642 -0.156 0.209 -1.590 -0.772 -1.286 RESID 136 (N): 0.142 -0.503 0.061 1.241 -1.698 -0.571 RESID 137 (I): 3.574 -0.221 -0.204 1.605 3.209 -0.688 RESID 138 (K): 2.699 0.327 -0.404 -2.713 1.082 0.039 RESID 139 (A): 4.479 0.023 1.735 0.187 0.268 0.196 RESID 140 (T): 0.823 -0.360 1.044 0.320 -1.266 -0.012 RESID 141 (S): 2.590 -0.179 0.052 0.522 -0.354 -0.431 DATA CS_STAT_INFO N RMS: 3.988 ppm Count: 123 Average Difference: 0.377 +/- 3.986 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 149 Average Difference: -0.085 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 113 Average Difference: 0.256 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 137 Average Difference: -0.019 +/- 1.344 ppm DATA CS_STAT_INFO CB RMS: 1.815 ppm Count: 124 Average Difference: -0.421 +/- 1.772 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 125 Average Difference: -0.128 +/- 0.652 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.601 -0.241 RESID 2 (P): C 178.185 178.185 175.627 2.558 RESID 2 (P): CA 65.722 65.722 62.401 3.321 RESID 2 (P): CB 33.078 33.078 32.625 0.453 RESID 3 (S): N 112.403 112.403 116.629 -4.226 RESID 3 (S): HA 3.136 3.136 4.777 -1.641 RESID 3 (S): C 172.101 172.101 173.189 -1.088 RESID 3 (S): CA 57.421 57.421 58.386 -0.965 RESID 3 (S): CB 62.812 62.812 65.479 -2.667 RESID 3 (S): H 8.494 8.494 8.280 0.213 RESID 4 (D): N 119.024 119.024 124.646 -5.622 RESID 4 (D): HA 4.438 4.438 4.517 -0.079 RESID 4 (D): C 177.371 177.371 176.167 1.204 RESID 4 (D): CA 54.800 54.800 54.170 0.630 RESID 4 (D): CB 41.495 41.495 43.019 -1.524 RESID 4 (D): H 6.841 6.841 8.356 -1.515 RESID 5 (L): N 129.426 129.426 120.556 8.870 RESID 5 (L): HA 4.526 4.526 4.016 0.510 RESID 5 (L): C 176.246 176.246 176.934 -0.688 RESID 5 (L): CA 54.010 54.010 55.826 -1.816 RESID 5 (L): CB 40.690 40.690 41.888 -1.198 RESID 5 (L): H 8.781 8.781 7.865 0.916 RESID 6 (F): HA 4.842 4.842 4.498 0.344 RESID 6 (F): C 174.584 174.584 176.544 -1.960 RESID 6 (F): CA 56.782 56.782 57.839 -1.057 RESID 6 (F): CB 39.576 39.576 38.518 1.058 RESID 7 (V): N 118.923 118.923 122.911 -3.988 RESID 7 (V): HA 4.528 4.528 4.152 0.376 RESID 7 (V): C 173.989 173.989 174.048 -0.059 RESID 7 (V): CA 61.571 61.571 61.031 0.540 RESID 7 (V): CB 34.826 34.826 35.004 -0.178 RESID 7 (V): H 8.586 8.586 8.289 0.297 RESID 8 (H): N 132.990 132.990 122.362 10.628 RESID 8 (H): HA 5.997 5.997 5.399 0.598 RESID 8 (H): C 174.184 174.184 175.347 -1.163 RESID 8 (H): CA 53.113 53.113 53.384 -0.271 RESID 8 (H): CB 33.889 33.889 30.730 3.159 RESID 8 (H): H 10.809 10.809 8.228 2.581 RESID 9 (T): N 118.112 118.112 116.711 1.401 RESID 9 (T): HA 5.343 5.343 4.667 0.676 RESID 9 (T): C 175.788 175.788 174.873 0.915 RESID 9 (T): CA 59.768 59.768 61.733 -1.965 RESID 9 (T): CB 70.673 70.673 69.612 1.061 RESID 9 (T): H 9.512 9.512 8.805 0.707 RESID 10 (E): N 117.927 117.927 125.328 -7.401 RESID 10 (E): HA 4.096 4.096 3.838 0.258 RESID 10 (E): C 176.321 176.321 176.487 -0.166 RESID 10 (E): CA 59.900 59.900 59.426 0.474 RESID 10 (E): CB 29.983 29.983 27.699 2.284 RESID 10 (E): H 8.812 8.812 9.177 -0.365 RESID 11 (Q): N 110.877 110.877 119.974 -9.097 RESID 11 (Q): HA 4.621 4.621 4.863 -0.242 RESID 11 (Q): C 175.391 175.391 173.640 1.751 RESID 11 (Q): CA 56.071 56.071 55.171 0.900 RESID 11 (Q): CB 31.963 31.963 31.716 0.247 RESID 11 (Q): H 7.797 7.797 8.372 -0.575 RESID 12 (A): N 122.143 122.143 122.827 -0.684 RESID 12 (A): HA 5.049 5.049 5.407 -0.358 RESID 12 (A): C 174.293 174.293 175.644 -1.351 RESID 12 (A): CA 51.943 51.943 50.126 1.817 RESID 12 (A): CB 23.177 23.177 21.866 1.311 RESID 12 (A): H 7.814 7.814 8.263 -0.449 RESID 13 (I): N 119.589 119.589 125.961 -6.372 RESID 13 (I): HA 5.399 5.399 4.836 0.563 RESID 13 (I): C 174.295 174.295 175.220 -0.925 RESID 13 (I): CA 60.102 60.102 59.845 0.257 RESID 13 (I): CB 41.080 41.080 38.291 2.789 RESID 13 (I): H 9.206 9.206 8.796 0.410 RESID 14 (Y): N 127.337 127.337 129.328 -1.991 RESID 14 (Y): HA 4.853 4.853 4.679 0.174 RESID 14 (Y): C 172.793 172.793 175.334 -2.541 RESID 14 (Y): CA 56.784 56.784 57.846 -1.062 RESID 14 (Y): CB 39.797 39.797 39.483 0.313 RESID 14 (Y): H 9.794 9.794 9.195 0.599 RESID 15 (K): HA 4.372 4.372 4.730 -0.358 RESID 15 (K): CA 55.924 55.924 55.516 0.409 RESID 15 (K): CB 33.563 33.563 37.384 -3.821 RESID 15 (K): H 7.550 7.550 8.055 -0.505 RESID 16 (N): N 107.943 107.943 117.630 -9.687 RESID 16 (N): HA 5.098 5.098 4.666 0.432 RESID 16 (N): C 176.475 176.475 176.286 0.189 RESID 16 (N): CA 54.072 54.072 54.315 -0.243 RESID 16 (N): CB 38.619 38.619 38.938 -0.319 RESID 16 (N): H 8.156 8.156 8.771 -0.615 RESID 17 (A): N 127.319 127.319 127.560 -0.241 RESID 17 (A): HA 3.608 3.608 4.175 -0.567 RESID 17 (A): C 180.081 180.081 178.602 1.479 RESID 17 (A): CA 54.282 54.282 55.082 -0.800 RESID 17 (A): CB 17.646 17.646 19.341 -1.695 RESID 17 (A): H 7.573 7.573 8.284 -0.711 RESID 18 (H): N 108.625 108.625 115.082 -6.457 RESID 18 (H): HA 4.504 4.504 4.493 0.011 RESID 18 (H): C 174.182 174.182 176.004 -1.822 RESID 18 (H): CA 57.782 57.782 57.147 0.635 RESID 18 (H): CB 26.798 26.798 29.803 -3.005 RESID 18 (H): H 8.118 8.118 8.346 -0.228 RESID 19 (L): N 117.682 117.682 119.078 -1.396 RESID 19 (L): HA 4.444 4.444 4.714 -0.270 RESID 19 (L): C 175.795 175.795 176.624 -0.829 RESID 19 (L): CA 53.309 53.309 55.122 -1.813 RESID 19 (L): CB 42.366 42.366 43.037 -0.671 RESID 19 (L): H 6.677 6.677 7.430 -0.753 RESID 20 (T): N 116.187 116.187 109.339 6.848 RESID 20 (T): HA 4.700 4.700 4.591 0.109 RESID 20 (T): C 171.105 171.105 175.423 -4.318 RESID 20 (T): CA 58.570 58.570 61.206 -2.636 RESID 20 (T): CB 69.724 69.724 69.619 0.105 RESID 20 (T): H 7.399 7.399 7.552 -0.153 RESID 21 (T): N 114.194 114.194 116.691 -2.497 RESID 21 (T): HA 5.124 5.124 4.203 0.921 RESID 21 (T): CA 58.991 58.991 64.480 -5.489 RESID 21 (T): CB 71.564 71.564 67.140 4.424 RESID 21 (T): H 8.410 8.410 7.730 0.680 RESID 22 (P): HA 4.432 4.432 4.476 -0.044 RESID 22 (P): C 175.895 175.895 176.171 -0.276 RESID 22 (P): CA 63.390 63.390 63.757 -0.367 RESID 22 (P): CB 32.203 32.203 31.668 0.535 RESID 23 (N): N 119.233 119.233 121.841 -2.608 RESID 23 (N): HA 5.032 5.032 4.682 0.350 RESID 23 (N): C 175.963 175.963 174.389 1.574 RESID 23 (N): CA 52.452 52.452 53.968 -1.516 RESID 23 (N): CB 41.420 41.420 40.309 1.111 RESID 23 (N): H 9.227 9.227 8.420 0.807 RESID 24 (D): N 119.074 119.074 118.011 1.063 RESID 24 (D): HA 4.417 4.417 4.309 0.108 RESID 24 (D): C 176.983 176.983 175.319 1.664 RESID 24 (D): CA 56.942 56.942 55.862 1.080 RESID 24 (D): CB 40.266 40.266 39.599 0.667 RESID 24 (D): H 8.649 8.649 8.663 -0.014 RESID 25 (Q): N 116.580 116.580 115.780 0.800 RESID 25 (Q): HA 4.425 4.425 4.462 -0.037 RESID 25 (Q): C 177.373 177.373 174.472 2.901 RESID 25 (Q): CA 55.419 55.419 55.073 0.346 RESID 25 (Q): CB 28.933 28.933 30.134 -1.200 RESID 25 (Q): H 9.028 9.028 8.188 0.840 RESID 26 (T): N 122.196 122.196 110.459 11.737 RESID 26 (T): HA 4.779 4.779 4.681 0.098 RESID 26 (T): C 174.583 174.583 173.848 0.735 RESID 26 (T): CA 65.218 65.218 61.413 3.804 RESID 26 (T): CB 68.963 68.963 70.060 -1.097 RESID 26 (T): H 7.692 7.692 7.522 0.170 RESID 27 (I): N 129.367 129.367 118.567 10.800 RESID 27 (I): HA 4.112 4.112 4.340 -0.228 RESID 27 (I): C 175.734 175.734 175.020 0.714 RESID 27 (I): CA 62.558 62.558 62.169 0.389 RESID 27 (I): CB 40.357 40.357 39.993 0.364 RESID 27 (I): H 9.785 9.785 8.431 1.354 RESID 28 (L): N 120.773 120.773 122.704 -1.931 RESID 28 (L): HA 4.506 4.506 4.708 -0.202 RESID 28 (L): C 173.083 173.083 174.718 -1.635 RESID 28 (L): CA 55.337 55.337 54.622 0.715 RESID 28 (L): CB 45.942 45.942 44.170 1.772 RESID 28 (L): H 7.814 7.814 7.746 0.068 RESID 29 (L): N 128.285 128.285 123.960 4.325 RESID 29 (L): HA 4.798 4.798 5.289 -0.491 RESID 29 (L): C 174.589 174.589 175.812 -1.223 RESID 29 (L): CA 54.133 54.133 53.734 0.399 RESID 29 (L): CB 43.909 43.909 45.626 -1.716 RESID 29 (L): H 8.653 8.653 8.036 0.617 RESID 30 (A): N 132.532 132.532 125.571 6.961 RESID 30 (A): HA 4.995 4.995 4.890 0.105 RESID 30 (A): C 177.994 177.994 177.607 0.387 RESID 30 (A): CA 49.621 49.621 50.365 -0.744 RESID 30 (A): CB 18.022 18.022 18.550 -0.528 RESID 30 (A): H 9.179 9.179 8.926 0.253 RESID 31 (L): N 126.651 126.651 121.008 5.643 RESID 31 (L): HA 4.619 4.619 4.071 0.548 RESID 31 (L): CA 59.032 59.032 57.662 1.370 RESID 31 (L): CB 41.356 41.356 41.225 0.131 RESID 31 (L): H 8.828 8.828 8.410 0.418 RESID 32 (T): HA 4.283 4.283 3.945 0.338 RESID 32 (T): C 173.341 173.341 174.870 -1.529 RESID 32 (T): CA 63.443 63.443 65.265 -1.822 RESID 32 (T): CB 68.639 68.639 68.526 0.113 RESID 32 (T): H 8.105 8.105 8.005 0.100 RESID 33 (A): N 122.960 122.960 118.926 4.034 RESID 33 (A): HA 5.301 5.301 4.708 0.593 RESID 33 (A): C 175.467 175.467 174.902 0.565 RESID 33 (A): CA 50.782 50.782 50.624 0.158 RESID 33 (A): CB 20.256 20.256 20.898 -0.642 RESID 33 (A): H 7.328 7.328 7.779 -0.451 RESID 34 (D): N 115.713 115.713 117.434 -1.721 RESID 34 (D): HA 4.194 4.194 4.217 -0.023 RESID 34 (D): C 175.750 175.750 174.198 1.552 RESID 34 (D): CA 55.269 55.269 54.928 0.341 RESID 34 (D): CB 40.525 40.525 38.491 2.034 RESID 34 (D): H 7.927 7.927 7.678 0.249 RESID 35 (L): N 119.485 119.485 121.036 -1.551 RESID 35 (L): HA 5.102 5.102 4.577 0.525 RESID 35 (L): C 173.060 173.060 174.147 -1.087 RESID 35 (L): CA 54.268 54.268 54.506 -0.238 RESID 35 (L): CB 47.326 47.326 45.858 1.468 RESID 35 (L): H 7.820 7.820 7.522 0.298 RESID 36 (Q): N 127.748 127.748 123.104 4.644 RESID 36 (Q): HA 4.790 4.790 4.778 0.012 RESID 36 (Q): C 173.161 173.161 173.785 -0.624 RESID 36 (Q): CA 55.286 55.286 54.240 1.046 RESID 36 (Q): CB 32.594 32.594 33.114 -0.520 RESID 36 (Q): H 9.050 9.050 8.009 1.041 RESID 37 (I): N 125.606 125.606 120.325 5.281 RESID 37 (I): HA 4.807 4.807 4.904 -0.097 RESID 37 (I): C 174.921 174.921 174.264 0.657 RESID 37 (I): CA 59.869 59.869 59.481 0.388 RESID 37 (I): CB 39.750 39.750 42.184 -2.434 RESID 37 (I): H 8.828 8.828 8.339 0.489 RESID 38 (D): N 128.163 128.163 122.472 5.691 RESID 38 (D): HA 5.259 5.259 5.091 0.168 RESID 38 (D): C 176.122 176.122 174.961 1.161 RESID 38 (D): CA 52.316 52.316 51.876 0.440 RESID 38 (D): CB 43.251 43.251 45.284 -2.033 RESID 38 (D): H 9.226 9.226 8.446 0.780 RESID 39 (G): N 107.273 107.273 106.410 0.863 RESID 39 (G): C 171.808 171.808 173.062 -1.254 RESID 39 (G): CA 45.108 45.108 44.659 0.449 RESID 39 (G): H 8.682 8.682 8.544 0.138 RESID 40 (C): N 114.602 114.602 119.022 -4.420 RESID 40 (C): HA 4.832 4.832 4.556 0.276 RESID 40 (C): CA 55.517 55.517 58.748 -3.231 RESID 40 (C): CB 30.872 30.872 30.829 0.043 RESID 40 (C): H 7.784 7.784 8.188 -0.404 RESID 41 (D): N 121.388 121.388 122.785 -1.397 RESID 41 (D): HA 4.618 4.618 4.716 -0.098 RESID 41 (D): CA 54.808 54.808 53.730 1.078 RESID 41 (D): CB 41.299 41.299 40.071 1.228 RESID 41 (D): H 8.496 8.496 8.493 0.003 RESID 42 (Q): N 118.506 118.506 119.087 -0.581 RESID 42 (Q): HA 4.900 4.900 4.586 0.314 RESID 42 (Q): CA 52.529 52.529 52.413 0.116 RESID 42 (Q): CB 30.580 30.580 28.802 1.778 RESID 42 (Q): H 7.592 7.592 7.374 0.218 RESID 43 (P): HA 4.438 4.438 4.526 -0.088 RESID 43 (P): CA 63.283 63.283 62.919 0.364 RESID 43 (P): CB 32.178 32.178 32.209 -0.031 RESID 44 (G): N 109.062 109.062 111.717 -2.655 RESID 44 (G): CA 45.265 45.265 43.688 1.577 RESID 44 (G): H 8.249 8.249 8.102 0.147 RESID 45 (P): HA 4.535 4.535 4.351 0.184 RESID 45 (P): CA 63.511 63.511 63.238 0.273 RESID 45 (P): CB 33.193 33.193 31.959 1.234 RESID 46 (D): N 121.254 121.254 121.270 -0.016 RESID 46 (D): HA 4.784 4.784 4.388 0.396 RESID 46 (D): C 174.555 174.555 174.990 -0.435 RESID 46 (D): CA 55.268 55.268 55.633 -0.365 RESID 46 (D): CB 43.360 43.360 40.956 2.404 RESID 46 (D): H 8.533 8.533 8.298 0.235 RESID 47 (N): N 118.452 118.452 121.691 -3.239 RESID 47 (N): HA 4.912 4.912 4.805 0.107 RESID 47 (N): C 172.394 172.394 174.928 -2.534 RESID 47 (N): CA 52.877 52.877 51.979 0.898 RESID 47 (N): CB 42.185 42.185 40.558 1.627 RESID 47 (N): H 8.668 8.668 8.172 0.496 RESID 48 (I): N 126.910 126.910 126.163 0.747 RESID 48 (I): HA 5.269 5.269 3.911 1.358 RESID 48 (I): CA 57.457 57.457 61.118 -3.661 RESID 48 (I): CB 39.411 39.411 37.195 2.216 RESID 48 (I): H 8.377 8.377 8.315 0.062 RESID 49 (P): HA 4.571 4.571 4.460 0.111 RESID 49 (P): CA 62.019 62.019 62.523 -0.504 RESID 49 (P): CB 34.068 34.068 32.539 1.529 RESID 50 (D): N 117.512 117.512 118.616 -1.104 RESID 50 (D): HA 4.847 4.847 4.757 0.090 RESID 50 (D): C 175.105 175.105 174.794 0.311 RESID 50 (D): CA 52.186 52.186 53.953 -1.766 RESID 50 (D): CB 40.206 40.206 40.871 -0.665 RESID 50 (D): H 7.928 7.928 8.561 -0.633 RESID 51 (C): N 117.841 117.841 119.845 -2.004 RESID 51 (C): HA 4.645 4.645 4.846 -0.201 RESID 51 (C): C 173.952 173.952 173.755 0.197 RESID 51 (C): CA 57.079 57.079 57.044 0.035 RESID 51 (C): CB 31.834 31.834 29.834 2.000 RESID 51 (C): H 6.998 6.998 7.850 -0.852 RESID 52 (D): N 113.831 113.831 124.445 -10.614 RESID 52 (D): HA 4.790 4.790 4.523 0.267 RESID 52 (D): C 177.522 177.522 176.179 1.343 RESID 52 (D): CA 52.266 52.266 54.064 -1.798 RESID 52 (D): CB 41.108 41.108 41.155 -0.047 RESID 52 (D): H 7.839 7.839 8.560 -0.721 RESID 53 (C): N 120.924 120.924 118.342 2.582 RESID 53 (C): HA 4.176 4.176 4.106 0.070 RESID 53 (C): C 177.320 177.320 174.299 3.021 RESID 53 (C): CA 62.456 62.456 60.298 2.158 RESID 53 (C): CB 31.077 31.077 27.334 3.743 RESID 53 (C): H 8.180 8.180 7.963 0.217 RESID 54 (T): N 108.381 108.381 111.173 -2.792 RESID 54 (T): HA 4.168 4.168 4.602 -0.434 RESID 54 (T): C 172.044 172.044 173.763 -1.719 RESID 54 (T): CA 60.645 60.645 63.505 -2.860 RESID 54 (T): CB 69.425 69.425 70.179 -0.754 RESID 54 (T): H 8.728 8.728 8.220 0.508 RESID 55 (S): N 114.465 114.465 119.586 -5.121 RESID 55 (S): HA 4.906 4.906 5.218 -0.312 RESID 55 (S): C 172.897 172.897 174.568 -1.671 RESID 55 (S): CA 56.279 56.279 56.966 -0.687 RESID 55 (S): CB 66.156 66.156 63.449 2.707 RESID 55 (S): H 7.433 7.433 7.862 -0.429 RESID 56 (G): N 106.492 106.492 110.684 -4.192 RESID 56 (G): C 172.400 172.400 172.709 -0.309 RESID 56 (G): CA 46.778 46.778 44.078 2.700 RESID 56 (G): H 8.431 8.431 8.419 0.012 RESID 57 (C): N 123.907 123.907 117.824 6.083 RESID 57 (C): HA 5.755 5.755 5.714 0.041 RESID 57 (C): C 171.012 171.012 172.966 -1.954 RESID 57 (C): CA 54.317 54.317 56.879 -2.562 RESID 57 (C): CB 32.040 32.040 30.510 1.530 RESID 57 (C): H 9.782 9.782 8.660 1.122 RESID 58 (Y): N 121.251 121.251 121.734 -0.483 RESID 58 (Y): HA 6.413 6.413 5.667 0.746 RESID 58 (Y): C 172.177 172.177 173.438 -1.261 RESID 58 (Y): CA 54.179 54.179 54.440 -0.261 RESID 58 (Y): CB 44.751 44.751 41.550 3.201 RESID 58 (Y): H 9.324 9.324 9.028 0.296 RESID 59 (Y): N 119.921 119.921 124.499 -4.578 RESID 59 (Y): HA 3.155 3.155 3.497 -0.342 RESID 59 (Y): C 173.490 173.490 174.394 -0.904 RESID 59 (Y): CA 56.439 56.439 57.369 -0.930 RESID 59 (Y): CB 38.280 38.280 37.377 0.903 RESID 59 (Y): H 7.851 7.851 7.699 0.152 RESID 60 (S): N 122.333 122.333 122.451 -0.118 RESID 60 (S): HA 4.286 4.286 4.179 0.107 RESID 60 (S): C 174.282 174.282 175.110 -0.828 RESID 60 (S): CA 54.201 54.201 56.758 -2.557 RESID 60 (S): CB 63.429 63.429 62.981 0.448 RESID 60 (S): H 7.184 7.184 7.882 -0.698 RESID 61 (R): N 131.876 131.876 129.065 2.811 RESID 61 (R): HA 3.755 3.755 4.002 -0.247 RESID 61 (R): C 179.454 179.454 177.260 2.194 RESID 61 (R): CA 58.733 58.733 58.849 -0.116 RESID 61 (R): CB 29.216 29.216 30.249 -1.033 RESID 61 (R): H 9.058 9.058 8.398 0.660 RESID 62 (S): N 115.806 115.806 113.645 2.161 RESID 62 (S): HA 4.021 4.021 4.294 -0.273 RESID 62 (S): C 177.405 177.405 175.650 1.755 RESID 62 (S): CA 60.787 60.787 60.802 -0.015 RESID 62 (S): CB 60.994 60.994 63.252 -2.258 RESID 62 (S): H 8.933 8.933 8.189 0.744 RESID 63 (L): N 120.142 120.142 120.537 -0.395 RESID 63 (L): HA 4.315 4.315 4.378 -0.063 RESID 63 (L): C 175.462 175.462 176.547 -1.085 RESID 63 (L): CA 54.589 54.589 54.209 0.380 RESID 63 (L): CB 41.583 41.583 41.324 0.259 RESID 63 (L): H 7.372 7.372 7.345 0.027 RESID 64 (D): N 124.723 124.723 117.580 7.143 RESID 64 (D): HA 4.308 4.308 4.089 0.219 RESID 64 (D): C 174.405 174.405 174.477 -0.072 RESID 64 (D): CA 54.269 54.269 55.162 -0.893 RESID 64 (D): CB 39.892 39.892 40.086 -0.194 RESID 64 (D): H 8.122 8.122 7.624 0.498 RESID 65 (R): N 111.932 111.932 113.005 -1.073 RESID 65 (R): HA 4.648 4.648 4.207 0.441 RESID 65 (R): C 172.842 172.842 173.907 -1.065 RESID 65 (R): CA 54.327 54.327 54.570 -0.243 RESID 65 (R): CB 33.013 33.013 31.378 1.635 RESID 65 (R): H 7.434 7.434 7.289 0.145 RESID 66 (Y): N 121.286 121.286 121.711 -0.425 RESID 66 (Y): HA 4.821 4.821 4.652 0.169 RESID 66 (Y): C 176.123 176.123 176.356 -0.233 RESID 66 (Y): CA 56.752 56.752 59.240 -2.488 RESID 66 (Y): CB 41.877 41.877 39.133 2.744 RESID 66 (Y): H 8.068 8.068 8.506 -0.438 RESID 67 (I): N 119.080 119.080 119.775 -0.695 RESID 67 (I): HA 4.620 4.620 4.826 -0.206 RESID 67 (I): CA 57.840 57.840 57.176 0.664 RESID 67 (I): CB 41.191 41.191 41.398 -0.207 RESID 67 (I): H 8.640 8.640 8.621 0.019 RESID 68 (P): HA 4.772 4.772 4.951 -0.179 RESID 68 (P): CA 62.709 62.709 62.637 0.072 RESID 68 (P): CB 32.923 32.923 31.498 1.425 RESID 69 (V): N 120.668 120.668 116.496 4.172 RESID 69 (V): HA 4.764 4.764 4.601 0.163 RESID 69 (V): C 171.299 171.299 173.925 -2.626 RESID 69 (V): CA 60.758 60.758 59.423 1.335 RESID 69 (V): CB 36.158 36.158 35.613 0.545 RESID 69 (V): H 8.866 8.866 8.762 0.104 RESID 70 (E): N 127.352 127.352 121.185 6.167 RESID 70 (E): HA 4.694 4.694 5.038 -0.344 RESID 70 (E): C 176.084 176.084 175.724 0.360 RESID 70 (E): CA 55.438 55.438 55.407 0.030 RESID 70 (E): CB 31.941 31.941 31.435 0.506 RESID 70 (E): H 8.303 8.303 8.569 -0.266 RESID 71 (C): N 118.985 118.985 123.038 -4.053 RESID 71 (C): HA 5.283 5.283 5.251 0.032 RESID 71 (C): C 173.987 173.987 173.227 0.760 RESID 71 (C): CA 56.927 56.927 55.761 1.166 RESID 71 (C): CB 32.056 32.056 32.193 -0.137 RESID 71 (C): H 8.044 8.044 9.194 -1.150 RESID 72 (E): N 119.188 119.188 118.529 0.659 RESID 72 (E): HA 4.550 4.550 4.583 -0.033 RESID 72 (E): C 175.540 175.540 174.714 0.826 RESID 72 (E): CA 54.422 54.422 53.986 0.436 RESID 72 (E): CB 32.723 32.723 31.863 0.860 RESID 72 (E): H 8.651 8.651 8.778 -0.127 RESID 73 (A): N 128.127 128.127 126.616 1.511 RESID 73 (A): HA 4.894 4.894 4.719 0.175 RESID 73 (A): C 177.065 177.065 176.694 0.371 RESID 73 (A): CA 51.934 51.934 51.144 0.790 RESID 73 (A): CB 19.744 19.744 19.878 -0.135 RESID 73 (A): H 8.825 8.825 8.449 0.376 RESID 74 (H): N 120.049 120.049 120.120 -0.071 RESID 74 (H): HA 4.730 4.730 4.827 -0.097 RESID 74 (H): C 173.973 173.973 175.417 -1.444 RESID 74 (H): CA 54.940 54.940 54.153 0.787 RESID 74 (H): CB 32.641 32.641 31.128 1.513 RESID 74 (H): H 8.813 8.813 8.287 0.526 RESID 75 (D): N 125.469 125.469 122.708 2.761 RESID 75 (D): HA 4.619 4.619 4.473 0.146 RESID 75 (D): CA 57.576 57.576 58.663 -1.087 RESID 75 (D): CB 42.215 42.215 41.235 0.980 RESID 75 (D): H 8.951 8.951 8.874 0.077 RESID 76 (W): N 113.768 113.768 113.967 -0.199 RESID 76 (W): HA 5.455 5.455 5.390 0.065 RESID 76 (W): CA 54.833 54.833 56.120 -1.286 RESID 76 (W): CB 31.701 31.701 31.115 0.586 RESID 76 (W): H 7.574 7.574 7.067 0.507 RESID 77 (Y): N 122.650 122.650 121.492 1.158 RESID 77 (Y): CA 57.248 57.248 55.218 2.030 RESID 77 (Y): CB 33.700 33.700 41.470 -7.770 RESID 77 (Y): H 8.981 8.981 8.289 0.692 RESID 78 (P): HA 4.493 4.493 4.785 -0.292 RESID 78 (P): CA 62.242 62.242 62.806 -0.564 RESID 78 (P): CB 31.237 31.237 32.035 -0.798 RESID 79 (V): N 123.871 123.871 125.359 -1.488 RESID 79 (V): HA 3.953 3.953 4.487 -0.534 RESID 79 (V): C 174.991 174.991 174.303 0.688 RESID 79 (V): CA 61.545 61.545 59.328 2.217 RESID 79 (V): CB 33.090 33.090 34.470 -1.380 RESID 79 (V): H 8.512 8.512 9.018 -0.506 RESID 80 (E): N 124.050 124.050 128.408 -4.358 RESID 80 (E): HA 4.072 4.072 4.164 -0.092 RESID 80 (E): C 175.607 175.607 175.825 -0.218 RESID 80 (E): CA 56.291 56.291 56.340 -0.049 RESID 80 (E): CB 30.272 30.272 29.917 0.355 RESID 80 (E): H 8.068 8.068 8.659 -0.591 RESID 81 (E): N 120.701 120.701 123.011 -2.310 RESID 81 (E): HA 4.194 4.194 4.278 -0.084 RESID 81 (E): C 175.817 175.817 176.486 -0.669 RESID 81 (E): CA 57.390 57.390 57.409 -0.019 RESID 81 (E): CB 30.713 30.713 30.091 0.622 RESID 81 (E): H 8.751 8.751 8.720 0.031 RESID 82 (T): N 115.162 115.162 117.039 -1.877 RESID 82 (T): HA 4.688 4.688 4.378 0.309 RESID 82 (T): CA 60.041 60.041 60.394 -0.353 RESID 82 (T): CB 73.866 73.866 69.558 4.308 RESID 82 (T): H 8.631 8.631 8.410 0.221 RESID 83 (Q): N 116.650 116.650 119.547 -2.897 RESID 83 (Q): HA 4.629 4.629 4.012 0.617 RESID 83 (Q): CA 57.643 57.643 58.287 -0.644 RESID 83 (Q): CB 30.537 30.537 28.315 2.222 RESID 83 (Q): H 8.714 8.714 8.522 0.192 RESID 86 (P): HA 4.779 4.779 4.446 0.333 RESID 86 (P): CA 62.018 62.018 62.667 -0.649 RESID 86 (P): CB 32.818 32.818 33.098 -0.280 RESID 87 (K): N 123.136 123.136 120.643 2.493 RESID 87 (K): HA 4.545 4.545 4.564 -0.019 RESID 87 (K): C 176.411 176.411 176.474 -0.063 RESID 87 (K): CA 57.800 57.800 56.587 1.213 RESID 87 (K): CB 32.322 32.322 32.777 -0.455 RESID 87 (K): H 8.936 8.936 8.444 0.492 RESID 88 (H): N 119.788 119.788 122.168 -2.380 RESID 88 (H): HA 4.973 4.973 4.594 0.379 RESID 88 (H): C 171.431 171.431 173.093 -1.662 RESID 88 (H): CA 55.171 55.171 56.042 -0.871 RESID 88 (H): CB 29.695 29.695 33.715 -4.020 RESID 88 (H): H 8.490 8.490 8.518 -0.028 RESID 89 (I): N 120.371 120.371 120.964 -0.593 RESID 89 (I): HA 4.453 4.453 4.706 -0.253 RESID 89 (I): C 176.167 176.167 175.116 1.051 RESID 89 (I): CA 60.066 60.066 59.483 0.583 RESID 89 (I): CB 38.855 38.855 37.968 0.888 RESID 89 (I): H 8.417 8.417 8.669 -0.252 RESID 90 (Q): N 122.913 122.913 125.896 -2.983 RESID 90 (Q): HA 5.313 5.313 4.189 1.124 RESID 90 (Q): CA 54.194 54.194 53.223 0.971 RESID 90 (Q): CB 32.780 32.780 32.577 0.203 RESID 90 (Q): H 8.286 8.286 8.329 -0.043 RESID 91 (Y): N 117.779 117.779 116.486 1.293 RESID 91 (Y): HA 5.394 5.394 5.232 0.162 RESID 91 (Y): C 175.762 175.762 175.578 0.184 RESID 91 (Y): CA 56.672 56.672 55.962 0.710 RESID 91 (Y): CB 41.701 41.701 41.444 0.257 RESID 91 (Y): H 8.086 8.086 8.346 -0.260 RESID 92 (N): N 113.182 113.182 116.673 -3.491 RESID 92 (N): HA 4.558 4.558 4.436 0.122 RESID 92 (N): C 172.369 172.369 173.824 -1.455 RESID 92 (N): CA 55.522 55.522 54.509 1.013 RESID 92 (N): CB 37.732 37.732 36.541 1.191 RESID 92 (N): H 8.529 8.529 8.767 -0.238 RESID 93 (L): N 117.359 117.359 118.322 -0.963 RESID 93 (L): HA 5.455 5.455 5.679 -0.224 RESID 93 (L): C 177.709 177.709 175.404 2.305 RESID 93 (L): CA 54.341 54.341 53.456 0.885 RESID 93 (L): CB 47.006 47.006 46.776 0.230 RESID 93 (L): H 7.846 7.846 7.926 -0.080 RESID 94 (L): N 123.298 123.298 121.200 2.098 RESID 94 (L): HA 5.014 5.014 4.804 0.210 RESID 94 (L): C 175.771 175.771 175.935 -0.164 RESID 94 (L): CA 53.889 53.889 54.339 -0.450 RESID 94 (L): CB 44.784 44.784 44.819 -0.035 RESID 94 (L): H 9.155 9.155 8.608 0.547 RESID 95 (I): N 121.585 121.585 124.582 -2.997 RESID 95 (I): HA 5.166 5.166 4.881 0.285 RESID 95 (I): C 175.885 175.885 175.855 0.030 RESID 95 (I): CA 59.795 59.795 59.259 0.536 RESID 95 (I): CB 39.820 39.820 38.725 1.095 RESID 95 (I): H 8.920 8.920 8.074 0.846 RESID 96 (G): N 115.891 115.891 115.431 0.460 RESID 96 (G): C 171.937 171.937 172.158 -0.221 RESID 96 (G): CA 44.865 44.865 44.271 0.594 RESID 96 (G): H 9.223 9.223 8.918 0.305 RESID 97 (E): N 119.340 119.340 122.240 -2.900 RESID 97 (E): HA 4.831 4.831 4.936 -0.105 RESID 97 (E): C 175.567 175.567 175.670 -0.103 RESID 97 (E): CA 55.736 55.736 54.546 1.190 RESID 97 (E): CB 31.009 31.009 31.484 -0.475 RESID 97 (E): H 8.197 8.197 8.005 0.192 RESID 98 (G): N 113.912 113.912 111.730 2.182 RESID 98 (G): CA 45.089 45.089 43.172 1.917 RESID 98 (G): H 7.767 7.767 8.002 -0.235 RESID 99 (P): HA 4.347 4.347 4.354 -0.007 RESID 99 (P): CA 62.396 62.396 63.111 -0.715 RESID 99 (P): CB 32.558 32.558 31.845 0.713 RESID 100 (C): N 122.972 122.972 118.071 4.901 RESID 100 (C): HA 4.567 4.567 4.094 0.473 RESID 100 (C): C 172.077 172.077 173.813 -1.736 RESID 100 (C): CA 60.097 60.097 58.972 1.125 RESID 100 (C): CB 28.063 28.063 26.658 1.405 RESID 100 (C): H 8.219 8.219 8.148 0.071 RESID 101 (V): N 123.973 123.973 122.121 1.852 RESID 101 (V): HA 4.888 4.888 4.592 0.296 RESID 101 (V): CA 58.947 58.947 59.993 -1.046 RESID 101 (V): CB 32.322 32.322 31.946 0.376 RESID 101 (V): H 8.662 8.662 8.027 0.635 RESID 103 (G): C 175.333 175.333 175.235 0.098 RESID 103 (G): CA 45.683 45.683 45.085 0.598 RESID 104 (D): N 121.740 121.740 122.845 -1.105 RESID 104 (D): HA 4.836 4.836 4.498 0.338 RESID 104 (D): C 176.601 176.601 175.842 0.759 RESID 104 (D): CA 54.700 54.700 55.829 -1.129 RESID 104 (D): CB 41.322 41.322 41.074 0.248 RESID 104 (D): H 8.217 8.217 8.123 0.094 RESID 105 (A): N 121.750 121.750 119.855 1.895 RESID 105 (A): HA 3.707 3.707 4.153 -0.446 RESID 105 (A): C 175.218 175.218 177.635 -2.417 RESID 105 (A): CA 54.002 54.002 53.683 0.319 RESID 105 (A): CB 18.021 18.021 17.807 0.214 RESID 105 (A): H 7.672 7.672 8.197 -0.525 RESID 106 (G): N 110.675 110.675 111.390 -0.715 RESID 106 (G): C 174.112 174.112 174.569 -0.457 RESID 106 (G): CA 45.354 45.354 44.597 0.757 RESID 106 (G): H 8.781 8.781 7.974 0.807 RESID 107 (G): N 104.052 104.052 110.178 -6.126 RESID 107 (G): C 173.970 173.970 173.910 0.060 RESID 107 (G): CA 46.405 46.405 45.265 1.140 RESID 107 (G): H 7.727 7.727 8.241 -0.514 RESID 108 (K): N 122.212 122.212 125.731 -3.519 RESID 108 (K): HA 4.442 4.442 4.239 0.203 RESID 108 (K): C 175.056 175.056 175.723 -0.667 RESID 108 (K): CA 58.497 58.497 56.816 1.681 RESID 108 (K): CB 36.053 36.053 33.654 2.399 RESID 108 (K): H 8.553 8.553 8.356 0.197 RESID 109 (L): N 119.300 119.300 127.941 -8.641 RESID 109 (L): HA 4.881 4.881 5.327 -0.446 RESID 109 (L): C 175.017 175.017 174.535 0.482 RESID 109 (L): CA 53.372 53.372 53.738 -0.366 RESID 109 (L): CB 43.275 43.275 44.037 -0.762 RESID 109 (L): H 8.065 8.065 8.876 -0.811 RESID 110 (L): N 126.757 126.757 127.203 -0.446 RESID 110 (L): HA 5.498 5.498 5.055 0.443 RESID 110 (L): C 176.125 176.125 175.817 0.308 RESID 110 (L): CA 55.318 55.318 53.749 1.569 RESID 110 (L): CB 44.799 44.799 44.947 -0.148 RESID 110 (L): H 9.450 9.450 9.119 0.331 RESID 111 (C): N 118.897 118.897 120.537 -1.640 RESID 111 (C): HA 5.254 5.254 4.836 0.418 RESID 111 (C): C 177.063 177.063 175.778 1.285 RESID 111 (C): CA 57.201 57.201 56.399 0.802 RESID 111 (C): CB 32.532 32.532 30.981 1.551 RESID 111 (C): H 8.575 8.575 8.735 -0.160 RESID 112 (R): N 116.382 116.382 120.032 -3.650 RESID 112 (R): HA 3.918 3.918 3.896 0.022 RESID 112 (R): C 176.892 176.892 177.618 -0.726 RESID 112 (R): CA 59.714 59.714 58.578 1.136 RESID 112 (R): CB 29.874 29.874 29.270 0.604 RESID 112 (R): H 8.350 8.350 8.651 -0.301 RESID 113 (H): N 121.579 121.579 114.517 7.062 RESID 113 (H): HA 4.480 4.480 4.667 -0.187 RESID 113 (H): C 175.439 175.439 175.750 -0.311 RESID 113 (H): CA 58.739 58.739 56.409 2.330 RESID 113 (H): CB 31.050 31.050 30.652 0.398 RESID 113 (H): H 10.445 10.445 7.192 3.253 RESID 114 (G): N 108.273 108.273 104.795 3.478 RESID 114 (G): C 169.307 169.307 172.897 -3.590 RESID 114 (G): CA 45.413 45.413 44.855 0.558 RESID 114 (G): H 7.689 7.689 7.396 0.293 RESID 115 (V): N 120.998 120.998 121.471 -0.473 RESID 115 (V): HA 4.476 4.476 4.108 0.368 RESID 115 (V): C 173.881 173.881 176.270 -2.389 RESID 115 (V): CA 62.513 62.513 64.882 -2.369 RESID 115 (V): CB 32.113 32.113 31.439 0.674 RESID 115 (V): H 8.455 8.455 8.500 -0.045 RESID 116 (I): N 114.566 114.566 115.398 -0.832 RESID 116 (I): HA 4.603 4.603 4.556 0.047 RESID 116 (I): C 175.445 175.445 175.017 0.428 RESID 116 (I): CA 61.470 61.470 60.202 1.268 RESID 116 (I): CB 40.782 40.782 39.043 1.739 RESID 116 (I): H 8.460 8.460 9.101 -0.641 RESID 117 (G): N 106.195 106.195 108.329 -2.134 RESID 117 (G): C 171.664 171.664 171.726 -0.062 RESID 117 (G): CA 46.303 46.303 45.521 0.782 RESID 117 (G): H 7.827 7.827 7.479 0.348 RESID 118 (I): N 109.501 109.501 115.033 -5.532 RESID 118 (I): HA 5.611 5.611 5.429 0.182 RESID 118 (I): C 176.642 176.642 175.461 1.181 RESID 118 (I): CA 58.787 58.787 57.618 1.169 RESID 118 (I): CB 43.351 43.351 41.855 1.496 RESID 118 (I): H 7.571 7.571 7.879 -0.308 RESID 119 (I): N 124.258 124.258 120.390 3.868 RESID 119 (I): HA 3.774 3.774 4.601 -0.827 RESID 119 (I): C 177.447 177.447 176.433 1.014 RESID 119 (I): CA 64.399 64.399 62.103 2.296 RESID 119 (I): CB 39.393 39.393 37.173 2.220 RESID 119 (I): H 9.465 9.465 8.242 1.223 RESID 120 (T): N 122.153 122.153 123.104 -0.951 RESID 120 (T): HA 4.670 4.670 4.389 0.281 RESID 120 (T): C 171.416 171.416 173.582 -2.166 RESID 120 (T): CA 61.440 61.440 61.398 0.042 RESID 120 (T): CB 70.455 70.455 70.059 0.396 RESID 120 (T): H 9.400 9.400 8.592 0.808 RESID 121 (A): N 124.014 124.014 121.061 2.953 RESID 121 (A): HA 4.583 4.583 4.699 -0.116 RESID 121 (A): C 173.695 173.695 174.908 -1.213 RESID 121 (A): CA 51.833 51.833 51.728 0.105 RESID 121 (A): CB 22.523 22.523 21.843 0.680 RESID 121 (A): H 7.885 7.885 7.376 0.509 RESID 122 (G): N 103.252 103.252 107.269 -4.017 RESID 122 (G): C 172.124 172.124 172.843 -0.719 RESID 122 (G): CA 45.917 45.917 45.035 0.882 RESID 122 (G): H 7.828 7.828 8.180 -0.352 RESID 123 (G): N 107.688 107.688 107.799 -0.111 RESID 123 (G): C 174.470 174.470 172.580 1.890 RESID 123 (G): CA 45.051 45.051 44.919 0.132 RESID 123 (G): H 8.285 8.285 9.019 -0.734 RESID 124 (D): N 120.288 120.288 121.762 -1.474 RESID 124 (D): HA 4.621 4.621 4.654 -0.033 RESID 124 (D): C 176.061 176.061 177.099 -1.038 RESID 124 (D): CA 55.465 55.465 54.750 0.715 RESID 124 (D): CB 40.111 40.111 40.367 -0.256 RESID 124 (D): H 9.054 9.054 8.412 0.642 RESID 125 (G): N 105.482 105.482 111.462 -5.980 RESID 125 (G): C 174.566 174.566 173.102 1.464 RESID 125 (G): CA 45.493 45.493 45.718 -0.225 RESID 125 (G): H 8.567 8.567 8.756 -0.189 RESID 126 (H): N 117.677 117.677 116.912 0.765 RESID 126 (H): HA 5.449 5.449 5.593 -0.144 RESID 126 (H): C 172.058 172.058 173.141 -1.083 RESID 126 (H): CA 54.653 54.653 54.748 -0.095 RESID 126 (H): CB 31.709 31.709 33.706 -1.997 RESID 126 (H): H 7.852 7.852 7.654 0.198 RESID 127 (V): N 121.145 121.145 123.386 -2.241 RESID 127 (V): HA 4.230 4.230 4.207 0.023 RESID 127 (V): C 170.317 170.317 172.762 -2.445 RESID 127 (V): CA 60.125 60.125 59.950 0.175 RESID 127 (V): CB 34.681 34.681 35.189 -0.508 RESID 127 (V): H 8.857 8.857 8.010 0.847 RESID 128 (A): N 127.867 127.867 130.293 -2.426 RESID 128 (A): HA 5.222 5.222 4.907 0.315 RESID 128 (A): C 175.506 175.506 175.695 -0.189 RESID 128 (A): CA 49.199 49.199 49.556 -0.356 RESID 128 (A): CB 21.731 21.731 21.028 0.703 RESID 128 (A): H 8.400 8.400 8.450 -0.050 RESID 129 (F): N 121.202 121.202 119.918 1.284 RESID 129 (F): HA 5.301 5.301 5.378 -0.077 RESID 129 (F): C 176.082 176.082 176.038 0.044 RESID 129 (F): CA 54.759 54.759 55.709 -0.951 RESID 129 (F): CB 41.372 41.372 43.122 -1.750 RESID 129 (F): H 9.689 9.689 8.566 1.123 RESID 130 (T): N 121.809 121.809 116.974 4.835 RESID 130 (T): HA 4.573 4.573 4.723 -0.150 RESID 130 (T): C 173.050 173.050 174.499 -1.449 RESID 130 (T): CA 63.487 63.487 61.492 1.995 RESID 130 (T): CB 70.852 70.852 69.515 1.337 RESID 130 (T): H 8.848 8.848 9.212 -0.364 RESID 131 (D): N 128.382 128.382 127.391 0.991 RESID 131 (D): HA 4.915 4.915 4.800 0.115 RESID 131 (D): C 175.616 175.616 176.158 -0.542 RESID 131 (D): CA 52.924 52.924 55.303 -2.379 RESID 131 (D): CB 41.513 41.513 40.933 0.580 RESID 131 (D): H 8.722 8.722 8.611 0.111 RESID 132 (L): N 123.250 123.250 128.188 -4.938 RESID 132 (L): HA 4.325 4.325 4.319 0.006 RESID 132 (L): C 179.704 179.704 178.070 1.634 RESID 132 (L): CA 55.286 55.286 56.421 -1.135 RESID 132 (L): CB 42.640 42.640 42.368 0.272 RESID 132 (L): H 8.788 8.788 7.951 0.837 RESID 133 (R): N 119.561 119.561 117.523 2.038 RESID 133 (R): HA 3.977 3.977 4.086 -0.109 RESID 133 (R): C 177.476 177.476 175.436 2.040 RESID 133 (R): CA 61.799 61.799 58.788 3.011 RESID 133 (R): CB 27.601 27.601 26.836 0.765 RESID 133 (R): H 8.961 8.961 7.970 0.991 RESID 134 (P): HA 4.284 4.284 4.446 -0.162 RESID 134 (P): C 175.695 175.695 175.482 0.213 RESID 134 (P): CA 64.508 64.508 63.250 1.258 RESID 134 (P): CB 31.008 31.008 29.610 1.398 RESID 135 (Y): N 114.745 114.745 121.083 -6.338 RESID 135 (Y): HA 4.420 4.420 4.607 -0.187 RESID 135 (Y): C 175.146 175.146 174.984 0.162 RESID 135 (Y): CA 57.322 57.322 59.213 -1.891 RESID 135 (Y): CB 39.549 39.549 40.528 -0.979 RESID 135 (Y): H 7.419 7.419 8.649 -1.230 RESID 136 (N): N 119.088 119.088 119.418 -0.330 RESID 136 (N): HA 4.622 4.622 5.087 -0.465 RESID 136 (N): C 175.650 175.650 176.081 -0.431 RESID 136 (N): CA 53.601 53.601 52.754 0.847 RESID 136 (N): CB 38.741 38.741 40.027 -1.286 RESID 136 (N): H 7.245 7.245 7.942 -0.697 RESID 137 (I): N 126.031 126.031 122.572 3.459 RESID 137 (I): HA 4.135 4.135 4.317 -0.182 RESID 137 (I): C 175.636 175.636 176.577 -0.941 RESID 137 (I): CA 61.215 61.215 60.178 1.036 RESID 137 (I): CB 38.380 38.380 34.896 3.484 RESID 137 (I): H 7.849 7.849 8.577 -0.728 RESID 138 (K): N 125.271 125.271 122.051 3.220 RESID 138 (K): HA 4.368 4.368 4.035 0.333 RESID 138 (K): C 176.110 176.110 176.728 -0.618 RESID 138 (K): CA 55.906 55.906 58.628 -2.722 RESID 138 (K): CB 33.564 33.564 32.453 1.111 RESID 138 (K): H 8.171 8.171 7.958 0.213 RESID 139 (A): N 124.226 124.226 119.499 4.727 RESID 139 (A): HA 4.384 4.384 4.349 0.035 RESID 139 (A): C 177.788 177.788 176.097 1.691 RESID 139 (A): CA 52.522 52.522 52.219 0.303 RESID 139 (A): CB 19.531 19.531 19.575 -0.044 RESID 139 (A): H 8.207 8.207 8.086 0.121 RESID 140 (T): N 112.869 112.869 114.228 -1.359 RESID 140 (T): HA 4.390 4.390 4.116 0.274 RESID 140 (T): C 174.522 174.522 173.739 0.783 RESID 140 (T): CA 61.685 61.685 62.772 -1.087 RESID 140 (T): CB 69.961 69.961 68.683 1.278 RESID 140 (T): H 8.094 8.094 7.960 0.134 RESID 141 (S): N 118.138 118.138 119.653 -1.515 RESID 141 (S): HA 4.500 4.500 4.622 -0.122 RESID 141 (S): C 173.503 173.503 174.680 -1.177 RESID 141 (S): CA 58.315 58.315 57.596 0.719 RESID 141 (S): CB 64.039 64.039 64.041 -0.002 RESID 141 (S): H 8.209 8.209 8.175 0.034 N HA C CA CB H RESID 3 (S): -4.226 -1.641 -1.088 -0.965 -2.667 0.213 RESID 4 (D): -5.622 -0.079 1.204 0.630 -1.524 -1.515 RESID 5 (L): 8.870 0.510 -0.688 -1.816 -1.198 0.916 RESID 6 (F): ----- 0.344 -1.960 -1.057 1.058 ----- RESID 7 (V): -3.988 0.376 -0.059 0.540 -0.178 0.297 RESID 8 (H): 10.628 0.598 -1.163 -0.271 3.159 2.581 RESID 9 (T): 1.401 0.676 0.915 -1.965 1.061 0.707 RESID 10 (E): -7.401 0.258 -0.166 0.474 2.284 -0.365 RESID 11 (Q): -9.097 -0.242 1.751 0.900 0.247 -0.575 RESID 12 (A): -0.684 -0.358 -1.351 1.817 1.311 -0.449 RESID 13 (I): -6.372 0.563 -0.925 0.257 2.789 0.410 RESID 14 (Y): -1.991 0.174 -2.541 -1.062 0.313 0.599 RESID 15 (K): ----- -0.358 ----- 0.409 -3.821 -0.505 RESID 16 (N): -9.687 0.432 0.189 -0.243 -0.319 -0.615 RESID 17 (A): -0.241 -0.567 1.479 -0.800 -1.695 -0.711 RESID 18 (H): -6.457 0.011 -1.822 0.635 -3.005 -0.228 RESID 19 (L): -1.396 -0.270 -0.829 -1.813 -0.671 -0.753 RESID 20 (T): 6.848 0.109 -4.318 -2.636 0.105 -0.153 RESID 21 (T): -2.497 0.921 ----- -5.489 4.424 0.680 RESID 22 (P): ----- -0.044 -0.276 -0.367 0.535 ----- RESID 23 (N): -2.608 0.350 1.574 -1.516 1.111 0.807 RESID 24 (D): 1.063 0.108 1.664 1.080 0.667 -0.014 RESID 25 (Q): 0.800 -0.037 2.901 0.346 -1.200 0.840 RESID 26 (T): 11.737 0.098 0.735 3.804 -1.097 0.170 RESID 27 (I): 10.800 -0.228 0.714 0.389 0.364 1.354 RESID 28 (L): -1.931 -0.202 -1.635 0.715 1.772 0.068 RESID 29 (L): 4.325 -0.491 -1.223 0.399 -1.716 0.617 RESID 30 (A): 6.961 0.105 0.387 -0.744 -0.528 0.253 RESID 31 (L): 5.643 0.548 ----- 1.370 0.131 0.418 RESID 32 (T): ----- 0.338 -1.529 -1.822 0.113 0.100 RESID 33 (A): 4.034 0.593 0.565 0.158 -0.642 -0.451 RESID 34 (D): -1.721 -0.023 1.552 0.341 2.034 0.249 RESID 35 (L): -1.551 0.525 -1.087 -0.238 1.468 0.298 RESID 36 (Q): 4.644 0.012 -0.624 1.046 -0.520 1.041 RESID 37 (I): 5.281 -0.097 0.657 0.388 -2.434 0.489 RESID 38 (D): 5.691 0.168 1.161 0.440 -2.033 0.780 RESID 39 (G): 0.863 ----- -1.254 0.449 ----- 0.138 RESID 40 (C): -4.420 0.276 ----- -3.231 0.043 -0.404 RESID 41 (D): -1.397 -0.098 ----- 1.078 1.228 0.003 RESID 42 (Q): -0.581 0.314 ----- 0.116 1.778 0.218 RESID 43 (P): ----- -0.088 ----- 0.364 -0.031 ----- RESID 44 (G): -2.655 ----- ----- 1.577 ----- 0.147 RESID 45 (P): ----- 0.184 ----- 0.273 1.234 ----- RESID 46 (D): -0.016 0.396 -0.435 -0.365 2.404 0.235 RESID 47 (N): -3.239 0.107 -2.534 0.898 1.627 0.496 RESID 48 (I): 0.747 1.358 ----- -3.661 2.216 0.062 RESID 49 (P): ----- 0.111 ----- -0.504 1.529 ----- RESID 50 (D): -1.104 0.090 0.311 -1.766 -0.665 -0.633 RESID 51 (C): -2.004 -0.201 0.197 0.035 2.000 -0.852 RESID 52 (D): -10.614 0.267 1.343 -1.798 -0.047 -0.721 RESID 53 (C): 2.582 0.070 3.021 2.158 3.743 0.217 RESID 54 (T): -2.792 -0.434 -1.719 -2.860 -0.754 0.508 RESID 55 (S): -5.121 -0.312 -1.671 -0.687 2.707 -0.429 RESID 56 (G): -4.192 ----- -0.309 2.700 ----- 0.012 RESID 57 (C): 6.083 0.041 -1.954 -2.562 1.530 1.122 RESID 58 (Y): -0.483 0.746 -1.261 -0.261 3.201 0.296 RESID 59 (Y): -4.578 -0.342 -0.904 -0.930 0.903 0.152 RESID 60 (S): -0.118 0.107 -0.828 -2.557 0.448 -0.698 RESID 61 (R): 2.811 -0.247 2.194 -0.116 -1.033 0.660 RESID 62 (S): 2.161 -0.273 1.755 -0.015 -2.258 0.744 RESID 63 (L): -0.395 -0.063 -1.085 0.380 0.259 0.027 RESID 64 (D): 7.143 0.219 -0.072 -0.893 -0.194 0.498 RESID 65 (R): -1.073 0.441 -1.065 -0.243 1.635 0.145 RESID 66 (Y): -0.425 0.169 -0.233 -2.488 2.744 -0.438 RESID 67 (I): -0.695 -0.206 ----- 0.664 -0.207 0.019 RESID 68 (P): ----- -0.179 ----- 0.072 1.425 ----- RESID 69 (V): 4.172 0.163 -2.626 1.335 0.545 0.104 RESID 70 (E): 6.167 -0.344 0.360 0.030 0.506 -0.266 RESID 71 (C): -4.053 0.032 0.760 1.166 -0.137 -1.150 RESID 72 (E): 0.659 -0.033 0.826 0.436 0.860 -0.127 RESID 73 (A): 1.511 0.175 0.371 0.790 -0.135 0.376 RESID 74 (H): -0.071 -0.097 -1.444 0.787 1.513 0.526 RESID 75 (D): 2.761 0.146 ----- -1.087 0.980 0.077 RESID 76 (W): -0.199 0.065 ----- -1.286 0.586 0.507 RESID 77 (Y): 1.158 ----- ----- 2.030 -7.770 0.692 RESID 78 (P): ----- -0.292 ----- -0.564 -0.798 ----- RESID 79 (V): -1.488 -0.534 0.688 2.217 -1.380 -0.506 RESID 80 (E): -4.358 -0.092 -0.218 -0.049 0.355 -0.591 RESID 81 (E): -2.310 -0.084 -0.669 -0.019 0.622 0.031 RESID 82 (T): -1.877 0.309 ----- -0.353 4.308 0.221 RESID 83 (Q): -2.897 0.617 ----- -0.644 2.222 0.192 RESID 86 (P): ----- 0.333 ----- -0.649 -0.280 ----- RESID 87 (K): 2.493 -0.019 -0.063 1.213 -0.455 0.492 RESID 88 (H): -2.380 0.379 -1.662 -0.871 -4.020 -0.028 RESID 89 (I): -0.593 -0.253 1.051 0.583 0.888 -0.252 RESID 90 (Q): -2.983 1.124 ----- 0.971 0.203 -0.043 RESID 91 (Y): 1.293 0.162 0.184 0.710 0.257 -0.260 RESID 92 (N): -3.491 0.122 -1.455 1.013 1.191 -0.238 RESID 93 (L): -0.963 -0.224 2.305 0.885 0.230 -0.080 RESID 94 (L): 2.098 0.210 -0.164 -0.450 -0.035 0.547 RESID 95 (I): -2.997 0.285 0.030 0.536 1.095 0.846 RESID 96 (G): 0.460 ----- -0.221 0.594 ----- 0.305 RESID 97 (E): -2.900 -0.105 -0.103 1.190 -0.475 0.192 RESID 98 (G): 2.182 ----- ----- 1.917 ----- -0.235 RESID 99 (P): ----- -0.007 ----- -0.715 0.713 ----- RESID 100 (C): 4.901 0.473 -1.736 1.125 1.405 0.071 RESID 101 (V): 1.852 0.296 ----- -1.046 0.376 0.635 RESID 103 (G): ----- ----- 0.098 0.598 ----- ----- RESID 104 (D): -1.105 0.338 0.759 -1.129 0.248 0.094 RESID 105 (A): 1.895 -0.446 -2.417 0.319 0.214 -0.525 RESID 106 (G): -0.715 ----- -0.457 0.757 ----- 0.807 RESID 107 (G): -6.126 ----- 0.060 1.140 ----- -0.514 RESID 108 (K): -3.519 0.203 -0.667 1.681 2.399 0.197 RESID 109 (L): -8.641 -0.446 0.482 -0.366 -0.762 -0.811 RESID 110 (L): -0.446 0.443 0.308 1.569 -0.148 0.331 RESID 111 (C): -1.640 0.418 1.285 0.802 1.551 -0.160 RESID 112 (R): -3.650 0.022 -0.726 1.136 0.604 -0.301 RESID 113 (H): 7.062 -0.187 -0.311 2.330 0.398 3.253 RESID 114 (G): 3.478 ----- -3.590 0.558 ----- 0.293 RESID 115 (V): -0.473 0.368 -2.389 -2.369 0.674 -0.045 RESID 116 (I): -0.832 0.047 0.428 1.268 1.739 -0.641 RESID 117 (G): -2.134 ----- -0.062 0.782 ----- 0.348 RESID 118 (I): -5.532 0.182 1.181 1.169 1.496 -0.308 RESID 119 (I): 3.868 -0.827 1.014 2.296 2.220 1.223 RESID 120 (T): -0.951 0.281 -2.166 0.042 0.396 0.808 RESID 121 (A): 2.953 -0.116 -1.213 0.105 0.680 0.509 RESID 122 (G): -4.017 ----- -0.719 0.882 ----- -0.352 RESID 123 (G): -0.111 ----- 1.890 0.132 ----- -0.734 RESID 124 (D): -1.474 -0.033 -1.038 0.715 -0.256 0.642 RESID 125 (G): -5.980 ----- 1.464 -0.225 ----- -0.189 RESID 126 (H): 0.765 -0.144 -1.083 -0.095 -1.997 0.198 RESID 127 (V): -2.241 0.023 -2.445 0.175 -0.508 0.847 RESID 128 (A): -2.426 0.315 -0.189 -0.356 0.703 -0.050 RESID 129 (F): 1.284 -0.077 0.044 -0.951 -1.750 1.123 RESID 130 (T): 4.835 -0.150 -1.449 1.995 1.337 -0.364 RESID 131 (D): 0.991 0.115 -0.542 -2.379 0.580 0.111 RESID 132 (L): -4.938 0.006 1.634 -1.135 0.272 0.837 RESID 133 (R): 2.038 -0.109 2.040 3.011 0.765 0.991 RESID 134 (P): ----- -0.162 0.213 1.258 1.398 ----- RESID 135 (Y): -6.338 -0.187 0.162 -1.891 -0.979 -1.230 RESID 136 (N): -0.330 -0.465 -0.431 0.847 -1.286 -0.697 RESID 137 (I): 3.459 -0.182 -0.941 1.036 3.484 -0.728 RESID 138 (K): 3.220 0.333 -0.618 -2.722 1.111 0.213 RESID 139 (A): 4.727 0.035 1.691 0.303 -0.044 0.121 RESID 140 (T): -1.359 0.274 0.783 -1.087 1.278 0.134 RESID 141 (S): -1.515 -0.122 -1.177 0.719 -0.002 0.034 DATA CS_STAT_INFO N RMS: 4.163 ppm Count: 123 Average Difference: 0.244 +/- 4.173 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 149 Average Difference: -0.041 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.381 ppm Count: 113 Average Difference: 0.201 +/- 1.373 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 137 Average Difference: -0.053 +/- 1.419 ppm DATA CS_STAT_INFO CB RMS: 1.701 ppm Count: 124 Average Difference: -0.377 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.662 ppm Count: 125 Average Difference: -0.133 +/- 0.651 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.594 -0.234 RESID 2 (P): C 178.185 178.185 175.793 2.392 RESID 2 (P): CA 65.722 65.722 62.770 2.952 RESID 2 (P): CB 33.078 33.078 32.897 0.181 RESID 3 (S): N 112.403 112.403 118.061 -5.658 RESID 3 (S): HA 3.136 3.136 4.517 -1.381 RESID 3 (S): C 172.101 172.101 172.731 -0.630 RESID 3 (S): CA 57.421 57.421 57.979 -0.558 RESID 3 (S): CB 62.812 62.812 63.725 -0.913 RESID 3 (S): H 8.494 8.494 8.332 0.162 RESID 4 (D): N 119.024 119.024 127.504 -8.480 RESID 4 (D): HA 4.438 4.438 4.134 0.304 RESID 4 (D): C 177.371 177.371 174.702 2.669 RESID 4 (D): CA 54.800 54.800 53.926 0.874 RESID 4 (D): CB 41.495 41.495 41.167 0.328 RESID 4 (D): H 6.841 6.841 8.327 -1.486 RESID 5 (L): N 129.426 129.426 121.118 8.308 RESID 5 (L): HA 4.526 4.526 4.218 0.308 RESID 5 (L): C 176.246 176.246 176.625 -0.379 RESID 5 (L): CA 54.010 54.010 55.084 -1.074 RESID 5 (L): CB 40.690 40.690 42.928 -2.238 RESID 5 (L): H 8.781 8.781 7.758 1.023 RESID 6 (F): HA 4.842 4.842 4.266 0.576 RESID 6 (F): C 174.584 174.584 174.792 -0.208 RESID 6 (F): CA 56.782 56.782 58.400 -1.617 RESID 6 (F): CB 39.576 39.576 38.148 1.428 RESID 7 (V): N 118.923 118.923 119.027 -0.104 RESID 7 (V): HA 4.528 4.528 4.245 0.283 RESID 7 (V): C 173.989 173.989 173.954 0.035 RESID 7 (V): CA 61.571 61.571 61.895 -0.324 RESID 7 (V): CB 34.826 34.826 35.065 -0.239 RESID 7 (V): H 8.586 8.586 8.321 0.265 RESID 8 (H): N 132.990 132.990 125.415 7.575 RESID 8 (H): HA 5.997 5.997 5.048 0.949 RESID 8 (H): C 174.184 174.184 174.856 -0.672 RESID 8 (H): CA 53.113 53.113 54.050 -0.937 RESID 8 (H): CB 33.889 33.889 30.384 3.505 RESID 8 (H): H 10.809 10.809 8.885 1.924 RESID 9 (T): N 118.112 118.112 116.760 1.352 RESID 9 (T): HA 5.343 5.343 4.324 1.019 RESID 9 (T): C 175.788 175.788 176.724 -0.936 RESID 9 (T): CA 59.768 59.768 61.276 -1.508 RESID 9 (T): CB 70.673 70.673 69.797 0.876 RESID 9 (T): H 9.512 9.512 8.319 1.193 RESID 10 (E): N 117.927 117.927 120.491 -2.564 RESID 10 (E): HA 4.096 4.096 3.880 0.216 RESID 10 (E): C 176.321 176.321 176.978 -0.657 RESID 10 (E): CA 59.900 59.900 59.854 0.046 RESID 10 (E): CB 29.983 29.983 28.837 1.146 RESID 10 (E): H 8.812 8.812 8.453 0.359 RESID 11 (Q): N 110.877 110.877 119.799 -8.922 RESID 11 (Q): HA 4.621 4.621 4.443 0.178 RESID 11 (Q): C 175.391 175.391 173.787 1.604 RESID 11 (Q): CA 56.071 56.071 54.654 1.417 RESID 11 (Q): CB 31.963 31.963 28.467 3.496 RESID 11 (Q): H 7.797 7.797 8.224 -0.427 RESID 12 (A): N 122.143 122.143 122.002 0.141 RESID 12 (A): HA 5.049 5.049 4.774 0.275 RESID 12 (A): C 174.293 174.293 174.929 -0.636 RESID 12 (A): CA 51.943 51.943 51.290 0.653 RESID 12 (A): CB 23.177 23.177 21.734 1.443 RESID 12 (A): H 7.814 7.814 7.422 0.392 RESID 13 (I): N 119.589 119.589 125.121 -5.532 RESID 13 (I): HA 5.399 5.399 4.705 0.694 RESID 13 (I): C 174.295 174.295 175.142 -0.847 RESID 13 (I): CA 60.102 60.102 59.366 0.736 RESID 13 (I): CB 41.080 41.080 38.711 2.369 RESID 13 (I): H 9.206 9.206 8.665 0.541 RESID 14 (Y): N 127.337 127.337 128.965 -1.628 RESID 14 (Y): HA 4.853 4.853 4.874 -0.021 RESID 14 (Y): C 172.793 172.793 175.267 -2.474 RESID 14 (Y): CA 56.784 56.784 56.860 -0.076 RESID 14 (Y): CB 39.797 39.797 37.545 2.252 RESID 14 (Y): H 9.794 9.794 8.597 1.197 RESID 15 (K): HA 4.372 4.372 4.757 -0.385 RESID 15 (K): CA 55.924 55.924 54.262 1.662 RESID 15 (K): CB 33.563 33.563 36.733 -3.170 RESID 15 (K): H 7.550 7.550 8.278 -0.728 RESID 16 (N): N 107.943 107.943 119.258 -11.315 RESID 16 (N): HA 5.098 5.098 4.578 0.520 RESID 16 (N): C 176.475 176.475 176.724 -0.249 RESID 16 (N): CA 54.072 54.072 54.910 -0.838 RESID 16 (N): CB 38.619 38.619 38.638 -0.019 RESID 16 (N): H 8.156 8.156 8.917 -0.761 RESID 17 (A): N 127.319 127.319 129.161 -1.842 RESID 17 (A): HA 3.608 3.608 4.023 -0.415 RESID 17 (A): C 180.081 180.081 178.197 1.884 RESID 17 (A): CA 54.282 54.282 55.046 -0.764 RESID 17 (A): CB 17.646 17.646 19.067 -1.421 RESID 17 (A): H 7.573 7.573 8.394 -0.821 RESID 18 (H): N 108.625 108.625 115.832 -7.207 RESID 18 (H): HA 4.504 4.504 4.412 0.092 RESID 18 (H): C 174.182 174.182 176.008 -1.826 RESID 18 (H): CA 57.782 57.782 57.961 -0.179 RESID 18 (H): CB 26.798 26.798 29.741 -2.943 RESID 18 (H): H 8.118 8.118 8.429 -0.311 RESID 19 (L): N 117.682 117.682 119.859 -2.177 RESID 19 (L): HA 4.444 4.444 4.439 0.005 RESID 19 (L): C 175.795 175.795 176.617 -0.822 RESID 19 (L): CA 53.309 53.309 55.132 -1.823 RESID 19 (L): CB 42.366 42.366 43.857 -1.491 RESID 19 (L): H 6.677 6.677 7.571 -0.894 RESID 20 (T): N 116.187 116.187 109.671 6.516 RESID 20 (T): HA 4.700 4.700 4.457 0.243 RESID 20 (T): C 171.105 171.105 175.050 -3.945 RESID 20 (T): CA 58.570 58.570 61.314 -2.744 RESID 20 (T): CB 69.724 69.724 68.954 0.770 RESID 20 (T): H 7.399 7.399 7.655 -0.256 RESID 21 (T): N 114.194 114.194 116.611 -2.417 RESID 21 (T): HA 5.124 5.124 4.191 0.933 RESID 21 (T): CA 58.991 58.991 64.337 -5.346 RESID 21 (T): CB 71.564 71.564 67.338 4.226 RESID 21 (T): H 8.410 8.410 7.567 0.843 RESID 22 (P): HA 4.432 4.432 4.312 0.120 RESID 22 (P): C 175.895 175.895 175.625 0.270 RESID 22 (P): CA 63.390 63.390 63.341 0.049 RESID 22 (P): CB 32.203 32.203 30.940 1.263 RESID 23 (N): N 119.233 119.233 120.707 -1.474 RESID 23 (N): HA 5.032 5.032 4.689 0.343 RESID 23 (N): C 175.963 175.963 174.218 1.745 RESID 23 (N): CA 52.452 52.452 53.807 -1.355 RESID 23 (N): CB 41.420 41.420 41.418 0.002 RESID 23 (N): H 9.227 9.227 7.946 1.281 RESID 24 (D): N 119.074 119.074 122.143 -3.069 RESID 24 (D): HA 4.417 4.417 4.778 -0.361 RESID 24 (D): C 176.983 176.983 175.765 1.218 RESID 24 (D): CA 56.942 56.942 55.000 1.942 RESID 24 (D): CB 40.266 40.266 40.624 -0.358 RESID 24 (D): H 8.649 8.649 8.860 -0.211 RESID 25 (Q): N 116.580 116.580 117.033 -0.453 RESID 25 (Q): HA 4.425 4.425 4.428 -0.003 RESID 25 (Q): C 177.373 177.373 175.870 1.503 RESID 25 (Q): CA 55.419 55.419 56.069 -0.650 RESID 25 (Q): CB 28.933 28.933 30.341 -1.408 RESID 25 (Q): H 9.028 9.028 8.082 0.946 RESID 26 (T): N 122.196 122.196 114.439 7.757 RESID 26 (T): HA 4.779 4.779 4.130 0.649 RESID 26 (T): C 174.583 174.583 174.915 -0.332 RESID 26 (T): CA 65.218 65.218 63.553 1.665 RESID 26 (T): CB 68.963 68.963 69.065 -0.102 RESID 26 (T): H 7.692 7.692 7.569 0.123 RESID 27 (I): N 129.367 129.367 125.222 4.145 RESID 27 (I): HA 4.112 4.112 4.324 -0.212 RESID 27 (I): C 175.734 175.734 175.886 -0.152 RESID 27 (I): CA 62.558 62.558 63.072 -0.514 RESID 27 (I): CB 40.357 40.357 39.983 0.374 RESID 27 (I): H 9.785 9.785 8.716 1.069 RESID 28 (L): N 120.773 120.773 118.455 2.318 RESID 28 (L): HA 4.506 4.506 4.880 -0.374 RESID 28 (L): C 173.083 173.083 174.272 -1.189 RESID 28 (L): CA 55.337 55.337 54.330 1.007 RESID 28 (L): CB 45.942 45.942 45.755 0.187 RESID 28 (L): H 7.814 7.814 7.577 0.237 RESID 29 (L): N 128.285 128.285 117.677 10.608 RESID 29 (L): HA 4.798 4.798 5.488 -0.690 RESID 29 (L): C 174.589 174.589 175.102 -0.513 RESID 29 (L): CA 54.133 54.133 53.747 0.386 RESID 29 (L): CB 43.909 43.909 45.815 -1.906 RESID 29 (L): H 8.653 8.653 8.354 0.299 RESID 30 (A): N 132.532 132.532 123.247 9.285 RESID 30 (A): HA 4.995 4.995 4.841 0.154 RESID 30 (A): C 177.994 177.994 177.424 0.570 RESID 30 (A): CA 49.621 49.621 50.748 -1.127 RESID 30 (A): CB 18.022 18.022 19.856 -1.834 RESID 30 (A): H 9.179 9.179 8.665 0.514 RESID 31 (L): N 126.651 126.651 125.680 0.971 RESID 31 (L): HA 4.619 4.619 4.058 0.561 RESID 31 (L): CA 59.032 59.032 57.328 1.704 RESID 31 (L): CB 41.356 41.356 41.383 -0.028 RESID 31 (L): H 8.828 8.828 8.875 -0.047 RESID 32 (T): HA 4.283 4.283 4.144 0.139 RESID 32 (T): C 173.341 173.341 175.617 -2.276 RESID 32 (T): CA 63.443 63.443 65.003 -1.560 RESID 32 (T): CB 68.639 68.639 68.635 0.005 RESID 32 (T): H 8.105 8.105 8.071 0.034 RESID 33 (A): N 122.960 122.960 121.068 1.892 RESID 33 (A): HA 5.301 5.301 4.574 0.727 RESID 33 (A): C 175.467 175.467 175.630 -0.163 RESID 33 (A): CA 50.782 50.782 51.049 -0.267 RESID 33 (A): CB 20.256 20.256 21.041 -0.785 RESID 33 (A): H 7.328 7.328 7.745 -0.417 RESID 34 (D): N 115.713 115.713 117.585 -1.872 RESID 34 (D): HA 4.194 4.194 4.206 -0.012 RESID 34 (D): C 175.750 175.750 174.714 1.036 RESID 34 (D): CA 55.269 55.269 55.494 -0.225 RESID 34 (D): CB 40.525 40.525 38.568 1.958 RESID 34 (D): H 7.927 7.927 8.007 -0.080 RESID 35 (L): N 119.485 119.485 120.759 -1.274 RESID 35 (L): HA 5.102 5.102 4.721 0.381 RESID 35 (L): C 173.060 173.060 173.935 -0.875 RESID 35 (L): CA 54.268 54.268 54.461 -0.193 RESID 35 (L): CB 47.326 47.326 46.423 0.903 RESID 35 (L): H 7.820 7.820 7.671 0.149 RESID 36 (Q): N 127.748 127.748 120.589 7.159 RESID 36 (Q): HA 4.790 4.790 5.178 -0.388 RESID 36 (Q): C 173.161 173.161 174.737 -1.576 RESID 36 (Q): CA 55.286 55.286 54.118 1.168 RESID 36 (Q): CB 32.594 32.594 33.140 -0.546 RESID 36 (Q): H 9.050 9.050 8.360 0.690 RESID 37 (I): N 125.606 125.606 122.739 2.867 RESID 37 (I): HA 4.807 4.807 4.996 -0.189 RESID 37 (I): C 174.921 174.921 174.773 0.148 RESID 37 (I): CA 59.869 59.869 60.151 -0.282 RESID 37 (I): CB 39.750 39.750 40.454 -0.704 RESID 37 (I): H 8.828 8.828 9.185 -0.357 RESID 38 (D): N 128.163 128.163 125.151 3.012 RESID 38 (D): HA 5.259 5.259 4.977 0.282 RESID 38 (D): C 176.122 176.122 175.398 0.724 RESID 38 (D): CA 52.316 52.316 51.806 0.510 RESID 38 (D): CB 43.251 43.251 45.158 -1.907 RESID 38 (D): H 9.226 9.226 8.339 0.887 RESID 39 (G): N 107.273 107.273 106.057 1.216 RESID 39 (G): C 171.808 171.808 172.823 -1.015 RESID 39 (G): CA 45.108 45.108 44.460 0.648 RESID 39 (G): H 8.682 8.682 8.308 0.374 RESID 40 (C): N 114.602 114.602 116.187 -1.585 RESID 40 (C): HA 4.832 4.832 4.642 0.190 RESID 40 (C): CA 55.517 55.517 57.414 -1.897 RESID 40 (C): CB 30.872 30.872 30.307 0.565 RESID 40 (C): H 7.784 7.784 8.045 -0.261 RESID 41 (D): N 121.388 121.388 119.158 2.230 RESID 41 (D): HA 4.618 4.618 4.769 -0.151 RESID 41 (D): CA 54.808 54.808 53.760 1.048 RESID 41 (D): CB 41.299 41.299 41.174 0.125 RESID 41 (D): H 8.496 8.496 8.448 0.048 RESID 42 (Q): N 118.506 118.506 119.890 -1.384 RESID 42 (Q): HA 4.900 4.900 4.627 0.273 RESID 42 (Q): CA 52.529 52.529 53.084 -0.555 RESID 42 (Q): CB 30.580 30.580 29.221 1.359 RESID 42 (Q): H 7.592 7.592 7.578 0.014 RESID 43 (P): HA 4.438 4.438 4.401 0.037 RESID 43 (P): CA 63.283 63.283 63.007 0.276 RESID 43 (P): CB 32.178 32.178 32.212 -0.034 RESID 44 (G): N 109.062 109.062 109.410 -0.348 RESID 44 (G): CA 45.265 45.265 43.676 1.589 RESID 44 (G): H 8.249 8.249 8.028 0.221 RESID 45 (P): HA 4.535 4.535 4.417 0.118 RESID 45 (P): CA 63.511 63.511 63.140 0.371 RESID 45 (P): CB 33.193 33.193 31.924 1.269 RESID 46 (D): N 121.254 121.254 121.294 -0.040 RESID 46 (D): HA 4.784 4.784 4.617 0.167 RESID 46 (D): C 174.555 174.555 175.056 -0.501 RESID 46 (D): CA 55.268 55.268 55.023 0.245 RESID 46 (D): CB 43.360 43.360 39.617 3.743 RESID 46 (D): H 8.533 8.533 8.473 0.060 RESID 47 (N): N 118.452 118.452 121.435 -2.983 RESID 47 (N): HA 4.912 4.912 4.922 -0.010 RESID 47 (N): C 172.394 172.394 174.918 -2.524 RESID 47 (N): CA 52.877 52.877 52.042 0.835 RESID 47 (N): CB 42.185 42.185 38.434 3.751 RESID 47 (N): H 8.668 8.668 8.202 0.466 RESID 48 (I): N 126.910 126.910 125.684 1.226 RESID 48 (I): HA 5.269 5.269 4.003 1.266 RESID 48 (I): CA 57.457 57.457 61.572 -4.114 RESID 48 (I): CB 39.411 39.411 37.426 1.985 RESID 48 (I): H 8.377 8.377 7.828 0.549 RESID 49 (P): HA 4.571 4.571 4.446 0.125 RESID 49 (P): CA 62.019 62.019 62.721 -0.702 RESID 49 (P): CB 34.068 34.068 32.756 1.312 RESID 50 (D): N 117.512 117.512 117.386 0.126 RESID 50 (D): HA 4.847 4.847 4.859 -0.012 RESID 50 (D): C 175.105 175.105 175.414 -0.309 RESID 50 (D): CA 52.186 52.186 53.534 -1.348 RESID 50 (D): CB 40.206 40.206 41.045 -0.839 RESID 50 (D): H 7.928 7.928 8.560 -0.632 RESID 51 (C): N 117.841 117.841 118.222 -0.381 RESID 51 (C): HA 4.645 4.645 4.795 -0.150 RESID 51 (C): C 173.952 173.952 173.101 0.851 RESID 51 (C): CA 57.079 57.079 58.708 -1.629 RESID 51 (C): CB 31.834 31.834 29.844 1.990 RESID 51 (C): H 6.998 6.998 7.965 -0.967 RESID 52 (D): N 113.831 113.831 125.311 -11.480 RESID 52 (D): HA 4.790 4.790 4.736 0.054 RESID 52 (D): C 177.522 177.522 175.623 1.899 RESID 52 (D): CA 52.266 52.266 53.069 -0.803 RESID 52 (D): CB 41.108 41.108 40.484 0.624 RESID 52 (D): H 7.839 7.839 8.528 -0.689 RESID 53 (C): N 120.924 120.924 120.151 0.773 RESID 53 (C): HA 4.176 4.176 4.296 -0.120 RESID 53 (C): C 177.320 177.320 175.975 1.345 RESID 53 (C): CA 62.456 62.456 59.533 2.922 RESID 53 (C): CB 31.077 31.077 27.713 3.364 RESID 53 (C): H 8.180 8.180 8.341 -0.161 RESID 54 (T): N 108.381 108.381 113.046 -4.665 RESID 54 (T): HA 4.168 4.168 4.206 -0.038 RESID 54 (T): C 172.044 172.044 175.118 -3.074 RESID 54 (T): CA 60.645 60.645 63.651 -3.006 RESID 54 (T): CB 69.425 69.425 69.487 -0.062 RESID 54 (T): H 8.728 8.728 8.076 0.652 RESID 55 (S): N 114.465 114.465 119.175 -4.710 RESID 55 (S): HA 4.906 4.906 4.549 0.357 RESID 55 (S): C 172.897 172.897 174.426 -1.529 RESID 55 (S): CA 56.279 56.279 58.080 -1.801 RESID 55 (S): CB 66.156 66.156 63.232 2.924 RESID 55 (S): H 7.433 7.433 8.080 -0.647 RESID 56 (G): N 106.492 106.492 113.336 -6.844 RESID 56 (G): C 172.400 172.400 172.548 -0.148 RESID 56 (G): CA 46.778 46.778 44.249 2.529 RESID 56 (G): H 8.431 8.431 8.441 -0.010 RESID 57 (C): N 123.907 123.907 117.972 5.935 RESID 57 (C): HA 5.755 5.755 5.670 0.085 RESID 57 (C): C 171.012 171.012 173.127 -2.115 RESID 57 (C): CA 54.317 54.317 57.007 -2.690 RESID 57 (C): CB 32.040 32.040 30.118 1.922 RESID 57 (C): H 9.782 9.782 8.694 1.088 RESID 58 (Y): N 121.251 121.251 121.562 -0.311 RESID 58 (Y): HA 6.413 6.413 5.662 0.751 RESID 58 (Y): C 172.177 172.177 173.590 -1.413 RESID 58 (Y): CA 54.179 54.179 54.254 -0.075 RESID 58 (Y): CB 44.751 44.751 41.639 3.112 RESID 58 (Y): H 9.324 9.324 8.717 0.607 RESID 59 (Y): N 119.921 119.921 125.510 -5.589 RESID 59 (Y): HA 3.155 3.155 3.659 -0.504 RESID 59 (Y): C 173.490 173.490 174.619 -1.129 RESID 59 (Y): CA 56.439 56.439 57.013 -0.574 RESID 59 (Y): CB 38.280 38.280 37.136 1.143 RESID 59 (Y): H 7.851 7.851 7.785 0.066 RESID 60 (S): N 122.333 122.333 121.855 0.478 RESID 60 (S): HA 4.286 4.286 4.527 -0.241 RESID 60 (S): C 174.282 174.282 175.322 -1.040 RESID 60 (S): CA 54.201 54.201 57.217 -3.016 RESID 60 (S): CB 63.429 63.429 63.761 -0.332 RESID 60 (S): H 7.184 7.184 7.964 -0.780 RESID 61 (R): N 131.876 131.876 129.124 2.752 RESID 61 (R): HA 3.755 3.755 4.194 -0.439 RESID 61 (R): C 179.454 179.454 177.693 1.761 RESID 61 (R): CA 58.733 58.733 58.549 0.184 RESID 61 (R): CB 29.216 29.216 30.192 -0.976 RESID 61 (R): H 9.058 9.058 8.659 0.399 RESID 62 (S): N 115.806 115.806 114.265 1.541 RESID 62 (S): HA 4.021 4.021 4.298 -0.277 RESID 62 (S): C 177.405 177.405 174.716 2.689 RESID 62 (S): CA 60.787 60.787 60.950 -0.163 RESID 62 (S): CB 60.994 60.994 63.268 -2.274 RESID 62 (S): H 8.933 8.933 8.547 0.386 RESID 63 (L): N 120.142 120.142 118.674 1.468 RESID 63 (L): HA 4.315 4.315 4.646 -0.331 RESID 63 (L): C 175.462 175.462 176.425 -0.963 RESID 63 (L): CA 54.589 54.589 53.633 0.956 RESID 63 (L): CB 41.583 41.583 42.723 -1.140 RESID 63 (L): H 7.372 7.372 7.200 0.172 RESID 64 (D): N 124.723 124.723 120.065 4.658 RESID 64 (D): HA 4.308 4.308 4.407 -0.099 RESID 64 (D): C 174.405 174.405 174.528 -0.123 RESID 64 (D): CA 54.269 54.269 55.677 -1.408 RESID 64 (D): CB 39.892 39.892 40.133 -0.241 RESID 64 (D): H 8.122 8.122 8.107 0.015 RESID 65 (R): N 111.932 111.932 113.774 -1.842 RESID 65 (R): HA 4.648 4.648 4.244 0.404 RESID 65 (R): C 172.842 172.842 173.835 -0.993 RESID 65 (R): CA 54.327 54.327 54.906 -0.579 RESID 65 (R): CB 33.013 33.013 31.526 1.487 RESID 65 (R): H 7.434 7.434 8.030 -0.596 RESID 66 (Y): N 121.286 121.286 122.273 -0.987 RESID 66 (Y): HA 4.821 4.821 4.465 0.356 RESID 66 (Y): C 176.123 176.123 176.362 -0.239 RESID 66 (Y): CA 56.752 56.752 59.368 -2.616 RESID 66 (Y): CB 41.877 41.877 38.816 3.061 RESID 66 (Y): H 8.068 8.068 8.280 -0.212 RESID 67 (I): N 119.080 119.080 120.073 -0.993 RESID 67 (I): HA 4.620 4.620 4.773 -0.153 RESID 67 (I): CA 57.840 57.840 57.166 0.674 RESID 67 (I): CB 41.191 41.191 41.376 -0.185 RESID 67 (I): H 8.640 8.640 8.589 0.051 RESID 68 (P): HA 4.772 4.772 4.916 -0.144 RESID 68 (P): CA 62.709 62.709 62.654 0.055 RESID 68 (P): CB 32.923 32.923 31.561 1.362 RESID 69 (V): N 120.668 120.668 118.286 2.382 RESID 69 (V): HA 4.764 4.764 4.705 0.059 RESID 69 (V): C 171.299 171.299 173.871 -2.572 RESID 69 (V): CA 60.758 60.758 58.978 1.780 RESID 69 (V): CB 36.158 36.158 35.895 0.263 RESID 69 (V): H 8.866 8.866 8.679 0.187 RESID 70 (E): N 127.352 127.352 121.473 5.879 RESID 70 (E): HA 4.694 4.694 4.587 0.107 RESID 70 (E): C 176.084 176.084 175.579 0.505 RESID 70 (E): CA 55.438 55.438 54.989 0.449 RESID 70 (E): CB 31.941 31.941 31.047 0.894 RESID 70 (E): H 8.303 8.303 8.511 -0.208 RESID 71 (C): N 118.985 118.985 122.731 -3.746 RESID 71 (C): HA 5.283 5.283 5.150 0.133 RESID 71 (C): C 173.987 173.987 174.000 -0.013 RESID 71 (C): CA 56.927 56.927 55.639 1.288 RESID 71 (C): CB 32.056 32.056 31.685 0.371 RESID 71 (C): H 8.044 8.044 8.089 -0.045 RESID 72 (E): N 119.188 119.188 118.816 0.372 RESID 72 (E): HA 4.550 4.550 4.562 -0.012 RESID 72 (E): C 175.540 175.540 175.211 0.329 RESID 72 (E): CA 54.422 54.422 54.294 0.128 RESID 72 (E): CB 32.723 32.723 31.502 1.222 RESID 72 (E): H 8.651 8.651 8.759 -0.108 RESID 73 (A): N 128.127 128.127 127.083 1.044 RESID 73 (A): HA 4.894 4.894 4.333 0.561 RESID 73 (A): C 177.065 177.065 176.727 0.338 RESID 73 (A): CA 51.934 51.934 51.688 0.246 RESID 73 (A): CB 19.744 19.744 19.088 0.656 RESID 73 (A): H 8.825 8.825 8.626 0.199 RESID 74 (H): N 120.049 120.049 125.722 -5.673 RESID 74 (H): HA 4.730 4.730 4.597 0.133 RESID 74 (H): C 173.973 173.973 175.219 -1.246 RESID 74 (H): CA 54.940 54.940 55.155 -0.215 RESID 74 (H): CB 32.641 32.641 31.724 0.917 RESID 74 (H): H 8.813 8.813 8.902 -0.089 RESID 75 (D): N 125.469 125.469 124.103 1.366 RESID 75 (D): HA 4.619 4.619 4.195 0.424 RESID 75 (D): CA 57.576 57.576 56.663 0.913 RESID 75 (D): CB 42.215 42.215 40.447 1.768 RESID 75 (D): H 8.951 8.951 8.549 0.402 RESID 76 (W): N 113.768 113.768 113.640 0.128 RESID 76 (W): HA 5.455 5.455 4.812 0.643 RESID 76 (W): CA 54.833 54.833 56.127 -1.294 RESID 76 (W): CB 31.701 31.701 30.604 1.097 RESID 76 (W): H 7.574 7.574 6.472 1.102 RESID 77 (Y): N 122.650 122.650 119.267 3.383 RESID 77 (Y): CA 57.248 57.248 56.391 0.857 RESID 77 (Y): CB 33.700 33.700 41.568 -7.868 RESID 77 (Y): H 8.981 8.981 8.490 0.491 RESID 78 (P): HA 4.493 4.493 4.893 -0.400 RESID 78 (P): CA 62.242 62.242 62.850 -0.608 RESID 78 (P): CB 31.237 31.237 32.686 -1.449 RESID 79 (V): N 123.871 123.871 121.445 2.426 RESID 79 (V): HA 3.953 3.953 4.500 -0.547 RESID 79 (V): C 174.991 174.991 174.274 0.717 RESID 79 (V): CA 61.545 61.545 60.116 1.429 RESID 79 (V): CB 33.090 33.090 35.542 -2.452 RESID 79 (V): H 8.512 8.512 8.933 -0.421 RESID 80 (E): N 124.050 124.050 127.548 -3.498 RESID 80 (E): HA 4.072 4.072 4.260 -0.188 RESID 80 (E): C 175.607 175.607 175.901 -0.294 RESID 80 (E): CA 56.291 56.291 56.436 -0.145 RESID 80 (E): CB 30.272 30.272 28.052 2.220 RESID 80 (E): H 8.068 8.068 8.840 -0.772 RESID 81 (E): N 120.701 120.701 123.174 -2.473 RESID 81 (E): HA 4.194 4.194 4.483 -0.289 RESID 81 (E): C 175.817 175.817 176.004 -0.187 RESID 81 (E): CA 57.390 57.390 55.469 1.921 RESID 81 (E): CB 30.713 30.713 30.965 -0.252 RESID 81 (E): H 8.751 8.751 8.203 0.548 RESID 82 (T): N 115.162 115.162 111.264 3.898 RESID 82 (T): HA 4.688 4.688 4.129 0.559 RESID 82 (T): CA 60.041 60.041 62.855 -2.814 RESID 82 (T): CB 73.866 73.866 68.750 5.116 RESID 82 (T): H 8.631 8.631 8.221 0.410 RESID 83 (Q): N 116.650 116.650 120.935 -4.285 RESID 83 (Q): HA 4.629 4.629 4.089 0.540 RESID 83 (Q): CA 57.643 57.643 58.051 -0.408 RESID 83 (Q): CB 30.537 30.537 28.644 1.893 RESID 83 (Q): H 8.714 8.714 8.400 0.314 RESID 86 (P): HA 4.779 4.779 4.412 0.367 RESID 86 (P): CA 62.018 62.018 62.552 -0.534 RESID 86 (P): CB 32.818 32.818 32.967 -0.149 RESID 87 (K): N 123.136 123.136 120.604 2.532 RESID 87 (K): HA 4.545 4.545 4.292 0.253 RESID 87 (K): C 176.411 176.411 176.604 -0.193 RESID 87 (K): CA 57.800 57.800 57.830 -0.030 RESID 87 (K): CB 32.322 32.322 32.663 -0.341 RESID 87 (K): H 8.936 8.936 8.488 0.448 RESID 88 (H): N 119.788 119.788 123.716 -3.928 RESID 88 (H): HA 4.973 4.973 4.716 0.257 RESID 88 (H): C 171.431 171.431 173.492 -2.061 RESID 88 (H): CA 55.171 55.171 55.648 -0.477 RESID 88 (H): CB 29.695 29.695 34.052 -4.357 RESID 88 (H): H 8.490 8.490 8.313 0.177 RESID 89 (I): N 120.371 120.371 120.660 -0.289 RESID 89 (I): HA 4.453 4.453 4.585 -0.132 RESID 89 (I): C 176.167 176.167 175.646 0.521 RESID 89 (I): CA 60.066 60.066 59.796 0.270 RESID 89 (I): CB 38.855 38.855 37.988 0.867 RESID 89 (I): H 8.417 8.417 8.434 -0.017 RESID 90 (Q): N 122.913 122.913 124.051 -1.138 RESID 90 (Q): HA 5.313 5.313 4.888 0.425 RESID 90 (Q): CA 54.194 54.194 54.584 -0.390 RESID 90 (Q): CB 32.780 32.780 32.862 -0.082 RESID 90 (Q): H 8.286 8.286 9.006 -0.720 RESID 91 (Y): N 117.779 117.779 118.590 -0.811 RESID 91 (Y): HA 5.394 5.394 5.058 0.336 RESID 91 (Y): C 175.762 175.762 175.355 0.407 RESID 91 (Y): CA 56.672 56.672 57.345 -0.673 RESID 91 (Y): CB 41.701 41.701 42.052 -0.351 RESID 91 (Y): H 8.086 8.086 8.016 0.070 RESID 92 (N): N 113.182 113.182 117.223 -4.041 RESID 92 (N): HA 4.558 4.558 4.414 0.144 RESID 92 (N): C 172.369 172.369 174.004 -1.635 RESID 92 (N): CA 55.522 55.522 54.451 1.071 RESID 92 (N): CB 37.732 37.732 36.469 1.263 RESID 92 (N): H 8.529 8.529 8.687 -0.158 RESID 93 (L): N 117.359 117.359 120.150 -2.791 RESID 93 (L): HA 5.455 5.455 5.075 0.380 RESID 93 (L): C 177.709 177.709 175.329 2.380 RESID 93 (L): CA 54.341 54.341 54.017 0.324 RESID 93 (L): CB 47.006 47.006 45.440 1.566 RESID 93 (L): H 7.846 7.846 8.747 -0.901 RESID 94 (L): N 123.298 123.298 124.815 -1.517 RESID 94 (L): HA 5.014 5.014 5.183 -0.169 RESID 94 (L): C 175.771 175.771 176.167 -0.396 RESID 94 (L): CA 53.889 53.889 53.522 0.367 RESID 94 (L): CB 44.784 44.784 42.357 2.427 RESID 94 (L): H 9.155 9.155 8.865 0.290 RESID 95 (I): N 121.585 121.585 124.731 -3.146 RESID 95 (I): HA 5.166 5.166 4.966 0.200 RESID 95 (I): C 175.885 175.885 175.775 0.110 RESID 95 (I): CA 59.795 59.795 59.099 0.696 RESID 95 (I): CB 39.820 39.820 39.082 0.738 RESID 95 (I): H 8.920 8.920 7.649 1.271 RESID 96 (G): N 115.891 115.891 114.853 1.038 RESID 96 (G): C 171.937 171.937 172.230 -0.293 RESID 96 (G): CA 44.865 44.865 44.333 0.532 RESID 96 (G): H 9.223 9.223 8.879 0.344 RESID 97 (E): N 119.340 119.340 122.607 -3.267 RESID 97 (E): HA 4.831 4.831 4.651 0.180 RESID 97 (E): C 175.567 175.567 175.509 0.058 RESID 97 (E): CA 55.736 55.736 54.570 1.166 RESID 97 (E): CB 31.009 31.009 30.640 0.369 RESID 97 (E): H 8.197 8.197 8.067 0.130 RESID 98 (G): N 113.912 113.912 112.262 1.650 RESID 98 (G): CA 45.089 45.089 43.951 1.138 RESID 98 (G): H 7.767 7.767 7.718 0.049 RESID 99 (P): HA 4.347 4.347 4.549 -0.202 RESID 99 (P): CA 62.396 62.396 62.792 -0.396 RESID 99 (P): CB 32.558 32.558 33.159 -0.601 RESID 100 (C): N 122.972 122.972 117.284 5.688 RESID 100 (C): HA 4.567 4.567 4.721 -0.154 RESID 100 (C): C 172.077 172.077 173.471 -1.394 RESID 100 (C): CA 60.097 60.097 57.660 2.437 RESID 100 (C): CB 28.063 28.063 29.362 -1.299 RESID 100 (C): H 8.219 8.219 8.301 -0.082 RESID 101 (V): N 123.973 123.973 120.594 3.379 RESID 101 (V): HA 4.888 4.888 4.521 0.367 RESID 101 (V): CA 58.947 58.947 58.727 0.220 RESID 101 (V): CB 32.322 32.322 33.636 -1.315 RESID 101 (V): H 8.662 8.662 8.033 0.629 RESID 103 (G): C 175.333 175.333 173.677 1.656 RESID 103 (G): CA 45.683 45.683 44.699 0.984 RESID 104 (D): N 121.740 121.740 120.237 1.503 RESID 104 (D): HA 4.836 4.836 4.680 0.156 RESID 104 (D): C 176.601 176.601 175.406 1.195 RESID 104 (D): CA 54.700 54.700 53.433 1.267 RESID 104 (D): CB 41.322 41.322 42.414 -1.092 RESID 104 (D): H 8.217 8.217 7.629 0.588 RESID 105 (A): N 121.750 121.750 121.959 -0.209 RESID 105 (A): HA 3.707 3.707 3.899 -0.192 RESID 105 (A): C 175.218 175.218 177.320 -2.102 RESID 105 (A): CA 54.002 54.002 53.581 0.421 RESID 105 (A): CB 18.021 18.021 18.538 -0.517 RESID 105 (A): H 7.672 7.672 7.495 0.177 RESID 106 (G): N 110.675 110.675 110.643 0.032 RESID 106 (G): C 174.112 174.112 174.768 -0.656 RESID 106 (G): CA 45.354 45.354 44.591 0.763 RESID 106 (G): H 8.781 8.781 7.868 0.913 RESID 107 (G): N 104.052 104.052 109.824 -5.772 RESID 107 (G): C 173.970 173.970 174.406 -0.436 RESID 107 (G): CA 46.405 46.405 45.132 1.273 RESID 107 (G): H 7.727 7.727 7.661 0.066 RESID 108 (K): N 122.212 122.212 125.503 -3.291 RESID 108 (K): HA 4.442 4.442 4.315 0.127 RESID 108 (K): C 175.056 175.056 175.808 -0.752 RESID 108 (K): CA 58.497 58.497 56.685 1.812 RESID 108 (K): CB 36.053 36.053 33.328 2.725 RESID 108 (K): H 8.553 8.553 8.424 0.129 RESID 109 (L): N 119.300 119.300 128.788 -9.488 RESID 109 (L): HA 4.881 4.881 5.063 -0.182 RESID 109 (L): C 175.017 175.017 174.718 0.299 RESID 109 (L): CA 53.372 53.372 53.666 -0.294 RESID 109 (L): CB 43.275 43.275 42.715 0.560 RESID 109 (L): H 8.065 8.065 9.087 -1.022 RESID 110 (L): N 126.757 126.757 127.869 -1.112 RESID 110 (L): HA 5.498 5.498 4.933 0.565 RESID 110 (L): C 176.125 176.125 175.977 0.148 RESID 110 (L): CA 55.318 55.318 54.417 0.901 RESID 110 (L): CB 44.799 44.799 44.122 0.677 RESID 110 (L): H 9.450 9.450 9.187 0.263 RESID 111 (C): N 118.897 118.897 120.977 -2.080 RESID 111 (C): HA 5.254 5.254 4.852 0.402 RESID 111 (C): C 177.063 177.063 175.853 1.210 RESID 111 (C): CA 57.201 57.201 56.367 0.834 RESID 111 (C): CB 32.532 32.532 30.959 1.573 RESID 111 (C): H 8.575 8.575 8.740 -0.165 RESID 112 (R): N 116.382 116.382 120.138 -3.756 RESID 112 (R): HA 3.918 3.918 3.896 0.022 RESID 112 (R): C 176.892 176.892 177.611 -0.719 RESID 112 (R): CA 59.714 59.714 58.668 1.046 RESID 112 (R): CB 29.874 29.874 29.361 0.513 RESID 112 (R): H 8.350 8.350 8.662 -0.312 RESID 113 (H): N 121.579 121.579 114.329 7.250 RESID 113 (H): HA 4.480 4.480 4.701 -0.221 RESID 113 (H): C 175.439 175.439 175.718 -0.279 RESID 113 (H): CA 58.739 58.739 56.379 2.360 RESID 113 (H): CB 31.050 31.050 30.741 0.309 RESID 113 (H): H 10.445 10.445 7.228 3.217 RESID 114 (G): N 108.273 108.273 105.578 2.695 RESID 114 (G): C 169.307 169.307 172.913 -3.606 RESID 114 (G): CA 45.413 45.413 44.744 0.669 RESID 114 (G): H 7.689 7.689 7.469 0.220 RESID 115 (V): N 120.998 120.998 122.031 -1.033 RESID 115 (V): HA 4.476 4.476 4.060 0.416 RESID 115 (V): C 173.881 173.881 176.486 -2.605 RESID 115 (V): CA 62.513 62.513 64.828 -2.314 RESID 115 (V): CB 32.113 32.113 32.123 -0.010 RESID 115 (V): H 8.455 8.455 8.465 -0.010 RESID 116 (I): N 114.566 114.566 117.158 -2.592 RESID 116 (I): HA 4.603 4.603 4.685 -0.082 RESID 116 (I): C 175.445 175.445 174.725 0.720 RESID 116 (I): CA 61.470 61.470 60.141 1.329 RESID 116 (I): CB 40.782 40.782 39.677 1.105 RESID 116 (I): H 8.460 8.460 8.988 -0.528 RESID 117 (G): N 106.195 106.195 107.909 -1.714 RESID 117 (G): C 171.664 171.664 172.028 -0.364 RESID 117 (G): CA 46.303 46.303 45.778 0.525 RESID 117 (G): H 7.827 7.827 7.528 0.299 RESID 118 (I): N 109.501 109.501 115.237 -5.736 RESID 118 (I): HA 5.611 5.611 5.647 -0.036 RESID 118 (I): C 176.642 176.642 175.361 1.281 RESID 118 (I): CA 58.787 58.787 57.865 0.922 RESID 118 (I): CB 43.351 43.351 42.006 1.345 RESID 118 (I): H 7.571 7.571 8.123 -0.552 RESID 119 (I): N 124.258 124.258 120.408 3.850 RESID 119 (I): HA 3.774 3.774 3.604 0.170 RESID 119 (I): C 177.447 177.447 176.594 0.853 RESID 119 (I): CA 64.399 64.399 61.778 2.621 RESID 119 (I): CB 39.393 39.393 36.551 2.842 RESID 119 (I): H 9.465 9.465 8.091 1.374 RESID 120 (T): N 122.153 122.153 123.631 -1.478 RESID 120 (T): HA 4.670 4.670 4.334 0.336 RESID 120 (T): C 171.416 171.416 173.527 -2.111 RESID 120 (T): CA 61.440 61.440 61.132 0.308 RESID 120 (T): CB 70.455 70.455 69.890 0.565 RESID 120 (T): H 9.400 9.400 8.157 1.243 RESID 121 (A): N 124.014 124.014 122.449 1.565 RESID 121 (A): HA 4.583 4.583 4.603 -0.020 RESID 121 (A): C 173.695 173.695 175.099 -1.404 RESID 121 (A): CA 51.833 51.833 51.686 0.147 RESID 121 (A): CB 22.523 22.523 21.354 1.169 RESID 121 (A): H 7.885 7.885 7.159 0.726 RESID 122 (G): N 103.252 103.252 105.233 -1.981 RESID 122 (G): C 172.124 172.124 173.390 -1.266 RESID 122 (G): CA 45.917 45.917 45.019 0.898 RESID 122 (G): H 7.828 7.828 8.243 -0.415 RESID 123 (G): N 107.688 107.688 106.845 0.843 RESID 123 (G): C 174.470 174.470 173.063 1.407 RESID 123 (G): CA 45.051 45.051 45.096 -0.046 RESID 123 (G): H 8.285 8.285 8.663 -0.378 RESID 124 (D): N 120.288 120.288 121.579 -1.291 RESID 124 (D): HA 4.621 4.621 4.487 0.134 RESID 124 (D): C 176.061 176.061 177.691 -1.630 RESID 124 (D): CA 55.465 55.465 55.681 -0.216 RESID 124 (D): CB 40.111 40.111 39.915 0.196 RESID 124 (D): H 9.054 9.054 8.501 0.553 RESID 125 (G): N 105.482 105.482 113.091 -7.609 RESID 125 (G): C 174.566 174.566 173.518 1.048 RESID 125 (G): CA 45.493 45.493 45.598 -0.105 RESID 125 (G): H 8.567 8.567 8.849 -0.282 RESID 126 (H): N 117.677 117.677 116.826 0.851 RESID 126 (H): HA 5.449 5.449 5.398 0.051 RESID 126 (H): C 172.058 172.058 173.151 -1.093 RESID 126 (H): CA 54.653 54.653 55.012 -0.359 RESID 126 (H): CB 31.709 31.709 34.431 -2.722 RESID 126 (H): H 7.852 7.852 7.512 0.340 RESID 127 (V): N 121.145 121.145 120.121 1.024 RESID 127 (V): HA 4.230 4.230 4.304 -0.074 RESID 127 (V): C 170.317 170.317 173.361 -3.044 RESID 127 (V): CA 60.125 60.125 60.130 -0.005 RESID 127 (V): CB 34.681 34.681 35.469 -0.788 RESID 127 (V): H 8.857 8.857 8.087 0.770 RESID 128 (A): N 127.867 127.867 131.220 -3.353 RESID 128 (A): HA 5.222 5.222 4.920 0.302 RESID 128 (A): C 175.506 175.506 175.584 -0.078 RESID 128 (A): CA 49.199 49.199 50.981 -1.782 RESID 128 (A): CB 21.731 21.731 20.893 0.838 RESID 128 (A): H 8.400 8.400 8.279 0.121 RESID 129 (F): N 121.202 121.202 118.227 2.975 RESID 129 (F): HA 5.301 5.301 5.130 0.171 RESID 129 (F): C 176.082 176.082 175.436 0.646 RESID 129 (F): CA 54.759 54.759 56.889 -2.130 RESID 129 (F): CB 41.372 41.372 43.358 -1.986 RESID 129 (F): H 9.689 9.689 8.336 1.353 RESID 130 (T): N 121.809 121.809 121.068 0.741 RESID 130 (T): HA 4.573 4.573 4.669 -0.096 RESID 130 (T): C 173.050 173.050 173.783 -0.733 RESID 130 (T): CA 63.487 63.487 62.317 1.170 RESID 130 (T): CB 70.852 70.852 69.483 1.369 RESID 130 (T): H 8.848 8.848 8.969 -0.121 RESID 131 (D): N 128.382 128.382 129.447 -1.065 RESID 131 (D): HA 4.915 4.915 4.731 0.184 RESID 131 (D): C 175.616 175.616 176.865 -1.249 RESID 131 (D): CA 52.924 52.924 55.448 -2.524 RESID 131 (D): CB 41.513 41.513 41.023 0.490 RESID 131 (D): H 8.722 8.722 8.210 0.512 RESID 132 (L): N 123.250 123.250 126.311 -3.061 RESID 132 (L): HA 4.325 4.325 4.425 -0.100 RESID 132 (L): C 179.704 179.704 178.828 0.876 RESID 132 (L): CA 55.286 55.286 55.411 -0.126 RESID 132 (L): CB 42.640 42.640 42.126 0.514 RESID 132 (L): H 8.788 8.788 8.172 0.616 RESID 133 (R): N 119.561 119.561 121.374 -1.813 RESID 133 (R): HA 3.977 3.977 4.292 -0.315 RESID 133 (R): C 177.476 177.476 175.854 1.622 RESID 133 (R): CA 61.799 61.799 61.694 0.105 RESID 133 (R): CB 27.601 27.601 28.322 -0.721 RESID 133 (R): H 8.961 8.961 7.906 1.055 RESID 134 (P): HA 4.284 4.284 4.263 0.021 RESID 134 (P): C 175.695 175.695 176.416 -0.721 RESID 134 (P): CA 64.508 64.508 64.028 0.480 RESID 134 (P): CB 31.008 31.008 31.524 -0.516 RESID 135 (Y): N 114.745 114.745 118.238 -3.493 RESID 135 (Y): HA 4.420 4.420 4.563 -0.143 RESID 135 (Y): C 175.146 175.146 174.756 0.390 RESID 135 (Y): CA 57.322 57.322 57.666 -0.344 RESID 135 (Y): CB 39.549 39.549 38.245 1.304 RESID 135 (Y): H 7.419 7.419 7.711 -0.292 RESID 136 (N): N 119.088 119.088 114.812 4.276 RESID 136 (N): HA 4.622 4.622 5.038 -0.416 RESID 136 (N): C 175.650 175.650 174.280 1.370 RESID 136 (N): CA 53.601 53.601 51.592 2.009 RESID 136 (N): CB 38.741 38.741 41.439 -2.698 RESID 136 (N): H 7.245 7.245 7.668 -0.423 RESID 137 (I): N 126.031 126.031 121.251 4.780 RESID 137 (I): HA 4.135 4.135 4.156 -0.021 RESID 137 (I): C 175.636 175.636 176.247 -0.611 RESID 137 (I): CA 61.215 61.215 60.427 0.788 RESID 137 (I): CB 38.380 38.380 34.676 3.704 RESID 137 (I): H 7.849 7.849 8.810 -0.961 RESID 138 (K): N 125.271 125.271 123.392 1.879 RESID 138 (K): HA 4.368 4.368 4.056 0.312 RESID 138 (K): C 176.110 176.110 176.289 -0.179 RESID 138 (K): CA 55.906 55.906 58.268 -2.362 RESID 138 (K): CB 33.564 33.564 32.675 0.889 RESID 138 (K): H 8.171 8.171 8.392 -0.221 RESID 139 (A): N 124.226 124.226 119.374 4.852 RESID 139 (A): HA 4.384 4.384 4.325 0.059 RESID 139 (A): C 177.788 177.788 175.503 2.285 RESID 139 (A): CA 52.522 52.522 51.737 0.785 RESID 139 (A): CB 19.531 19.531 20.024 -0.493 RESID 139 (A): H 8.207 8.207 7.426 0.781 RESID 140 (T): N 112.869 112.869 112.153 0.716 RESID 140 (T): HA 4.390 4.390 4.553 -0.163 RESID 140 (T): C 174.522 174.522 174.113 0.409 RESID 140 (T): CA 61.685 61.685 62.936 -1.251 RESID 140 (T): CB 69.961 69.961 68.629 1.332 RESID 140 (T): H 8.094 8.094 7.893 0.201 RESID 141 (S): N 118.138 118.138 115.338 2.800 RESID 141 (S): HA 4.500 4.500 4.648 -0.148 RESID 141 (S): C 173.503 173.503 175.008 -1.505 RESID 141 (S): CA 58.315 58.315 58.448 -0.133 RESID 141 (S): CB 64.039 64.039 64.234 -0.195 RESID 141 (S): H 8.209 8.209 8.394 -0.185 N HA C CA CB H RESID 3 (S): -5.658 -1.381 -0.630 -0.558 -0.913 0.162 RESID 4 (D): -8.480 0.304 2.669 0.874 0.328 -1.486 RESID 5 (L): 8.308 0.308 -0.379 -1.074 -2.238 1.023 RESID 6 (F): ----- 0.576 -0.208 -1.617 1.428 ----- RESID 7 (V): -0.104 0.283 0.035 -0.324 -0.239 0.265 RESID 8 (H): 7.575 0.949 -0.672 -0.937 3.505 1.924 RESID 9 (T): 1.352 1.019 -0.936 -1.508 0.876 1.193 RESID 10 (E): -2.564 0.216 -0.657 0.046 1.146 0.359 RESID 11 (Q): -8.922 0.178 1.604 1.417 3.496 -0.427 RESID 12 (A): 0.141 0.275 -0.636 0.653 1.443 0.392 RESID 13 (I): -5.532 0.694 -0.847 0.736 2.369 0.541 RESID 14 (Y): -1.628 -0.021 -2.474 -0.076 2.252 1.197 RESID 15 (K): ----- -0.385 ----- 1.662 -3.170 -0.728 RESID 16 (N): -11.315 0.520 -0.249 -0.838 -0.019 -0.761 RESID 17 (A): -1.842 -0.415 1.884 -0.764 -1.421 -0.821 RESID 18 (H): -7.207 0.092 -1.826 -0.179 -2.943 -0.311 RESID 19 (L): -2.177 0.005 -0.822 -1.823 -1.491 -0.894 RESID 20 (T): 6.516 0.243 -3.945 -2.744 0.770 -0.256 RESID 21 (T): -2.417 0.933 ----- -5.346 4.226 0.843 RESID 22 (P): ----- 0.120 0.270 0.049 1.263 ----- RESID 23 (N): -1.474 0.343 1.745 -1.355 0.002 1.281 RESID 24 (D): -3.069 -0.361 1.218 1.942 -0.358 -0.211 RESID 25 (Q): -0.453 -0.003 1.503 -0.650 -1.408 0.946 RESID 26 (T): 7.757 0.649 -0.332 1.665 -0.102 0.123 RESID 27 (I): 4.145 -0.212 -0.152 -0.514 0.374 1.069 RESID 28 (L): 2.318 -0.374 -1.189 1.007 0.187 0.237 RESID 29 (L): 10.608 -0.690 -0.513 0.386 -1.906 0.299 RESID 30 (A): 9.285 0.154 0.570 -1.127 -1.834 0.514 RESID 31 (L): 0.971 0.561 ----- 1.704 -0.028 -0.047 RESID 32 (T): ----- 0.139 -2.276 -1.560 0.005 0.034 RESID 33 (A): 1.892 0.727 -0.163 -0.267 -0.785 -0.417 RESID 34 (D): -1.872 -0.012 1.036 -0.225 1.958 -0.080 RESID 35 (L): -1.274 0.381 -0.875 -0.193 0.903 0.149 RESID 36 (Q): 7.159 -0.388 -1.576 1.168 -0.546 0.690 RESID 37 (I): 2.867 -0.189 0.148 -0.282 -0.704 -0.357 RESID 38 (D): 3.012 0.282 0.724 0.510 -1.907 0.887 RESID 39 (G): 1.216 ----- -1.015 0.648 ----- 0.374 RESID 40 (C): -1.585 0.190 ----- -1.897 0.565 -0.261 RESID 41 (D): 2.230 -0.151 ----- 1.048 0.125 0.048 RESID 42 (Q): -1.384 0.273 ----- -0.555 1.359 0.014 RESID 43 (P): ----- 0.037 ----- 0.276 -0.034 ----- RESID 44 (G): -0.348 ----- ----- 1.589 ----- 0.221 RESID 45 (P): ----- 0.118 ----- 0.371 1.269 ----- RESID 46 (D): -0.040 0.167 -0.501 0.245 3.743 0.060 RESID 47 (N): -2.983 -0.010 -2.524 0.835 3.751 0.466 RESID 48 (I): 1.226 1.266 ----- -4.114 1.985 0.549 RESID 49 (P): ----- 0.125 ----- -0.702 1.312 ----- RESID 50 (D): 0.126 -0.012 -0.309 -1.348 -0.839 -0.632 RESID 51 (C): -0.381 -0.150 0.851 -1.629 1.990 -0.967 RESID 52 (D): -11.480 0.054 1.899 -0.803 0.624 -0.689 RESID 53 (C): 0.773 -0.120 1.345 2.922 3.364 -0.161 RESID 54 (T): -4.665 -0.038 -3.074 -3.006 -0.062 0.652 RESID 55 (S): -4.710 0.357 -1.529 -1.801 2.924 -0.647 RESID 56 (G): -6.844 ----- -0.148 2.529 ----- -0.010 RESID 57 (C): 5.935 0.085 -2.115 -2.690 1.922 1.088 RESID 58 (Y): -0.311 0.751 -1.413 -0.075 3.112 0.607 RESID 59 (Y): -5.589 -0.504 -1.129 -0.574 1.143 0.066 RESID 60 (S): 0.478 -0.241 -1.040 -3.016 -0.332 -0.780 RESID 61 (R): 2.752 -0.439 1.761 0.184 -0.976 0.399 RESID 62 (S): 1.541 -0.277 2.689 -0.163 -2.274 0.386 RESID 63 (L): 1.468 -0.331 -0.963 0.956 -1.140 0.172 RESID 64 (D): 4.658 -0.099 -0.123 -1.408 -0.241 0.015 RESID 65 (R): -1.842 0.404 -0.993 -0.579 1.487 -0.596 RESID 66 (Y): -0.987 0.356 -0.239 -2.616 3.061 -0.212 RESID 67 (I): -0.993 -0.153 ----- 0.674 -0.185 0.051 RESID 68 (P): ----- -0.144 ----- 0.055 1.362 ----- RESID 69 (V): 2.382 0.059 -2.572 1.780 0.263 0.187 RESID 70 (E): 5.879 0.107 0.505 0.449 0.894 -0.208 RESID 71 (C): -3.746 0.133 -0.013 1.288 0.371 -0.045 RESID 72 (E): 0.372 -0.012 0.329 0.128 1.222 -0.108 RESID 73 (A): 1.044 0.561 0.338 0.246 0.656 0.199 RESID 74 (H): -5.673 0.133 -1.246 -0.215 0.917 -0.089 RESID 75 (D): 1.366 0.424 ----- 0.913 1.768 0.402 RESID 76 (W): 0.128 0.643 ----- -1.294 1.097 1.102 RESID 77 (Y): 3.383 ----- ----- 0.857 -7.868 0.491 RESID 78 (P): ----- -0.400 ----- -0.608 -1.449 ----- RESID 79 (V): 2.426 -0.547 0.717 1.429 -2.452 -0.421 RESID 80 (E): -3.498 -0.188 -0.294 -0.145 2.220 -0.772 RESID 81 (E): -2.473 -0.289 -0.187 1.921 -0.252 0.548 RESID 82 (T): 3.898 0.559 ----- -2.814 5.116 0.410 RESID 83 (Q): -4.285 0.540 ----- -0.408 1.893 0.314 RESID 86 (P): ----- 0.367 ----- -0.534 -0.149 ----- RESID 87 (K): 2.532 0.253 -0.193 -0.030 -0.341 0.448 RESID 88 (H): -3.928 0.257 -2.061 -0.477 -4.357 0.177 RESID 89 (I): -0.289 -0.132 0.521 0.270 0.867 -0.017 RESID 90 (Q): -1.138 0.425 ----- -0.390 -0.082 -0.720 RESID 91 (Y): -0.811 0.336 0.407 -0.673 -0.351 0.070 RESID 92 (N): -4.041 0.144 -1.635 1.071 1.263 -0.158 RESID 93 (L): -2.791 0.380 2.380 0.324 1.566 -0.901 RESID 94 (L): -1.517 -0.169 -0.396 0.367 2.427 0.290 RESID 95 (I): -3.146 0.200 0.110 0.696 0.738 1.271 RESID 96 (G): 1.038 ----- -0.293 0.532 ----- 0.344 RESID 97 (E): -3.267 0.180 0.058 1.166 0.369 0.130 RESID 98 (G): 1.650 ----- ----- 1.138 ----- 0.049 RESID 99 (P): ----- -0.202 ----- -0.396 -0.601 ----- RESID 100 (C): 5.688 -0.154 -1.394 2.437 -1.299 -0.082 RESID 101 (V): 3.379 0.367 ----- 0.220 -1.315 0.629 RESID 103 (G): ----- ----- 1.656 0.984 ----- ----- RESID 104 (D): 1.503 0.156 1.195 1.267 -1.092 0.588 RESID 105 (A): -0.209 -0.192 -2.102 0.421 -0.517 0.177 RESID 106 (G): 0.032 ----- -0.656 0.763 ----- 0.913 RESID 107 (G): -5.772 ----- -0.436 1.273 ----- 0.066 RESID 108 (K): -3.291 0.127 -0.752 1.812 2.725 0.129 RESID 109 (L): -9.488 -0.182 0.299 -0.294 0.560 -1.022 RESID 110 (L): -1.112 0.565 0.148 0.901 0.677 0.263 RESID 111 (C): -2.080 0.402 1.210 0.834 1.573 -0.165 RESID 112 (R): -3.756 0.022 -0.719 1.046 0.513 -0.312 RESID 113 (H): 7.250 -0.221 -0.279 2.360 0.309 3.217 RESID 114 (G): 2.695 ----- -3.606 0.669 ----- 0.220 RESID 115 (V): -1.033 0.416 -2.605 -2.314 -0.010 -0.010 RESID 116 (I): -2.592 -0.082 0.720 1.329 1.105 -0.528 RESID 117 (G): -1.714 ----- -0.364 0.525 ----- 0.299 RESID 118 (I): -5.736 -0.036 1.281 0.922 1.345 -0.552 RESID 119 (I): 3.850 0.170 0.853 2.621 2.842 1.374 RESID 120 (T): -1.478 0.336 -2.111 0.308 0.565 1.243 RESID 121 (A): 1.565 -0.020 -1.404 0.147 1.169 0.726 RESID 122 (G): -1.981 ----- -1.266 0.898 ----- -0.415 RESID 123 (G): 0.843 ----- 1.407 -0.046 ----- -0.378 RESID 124 (D): -1.291 0.134 -1.630 -0.216 0.196 0.553 RESID 125 (G): -7.609 ----- 1.048 -0.105 ----- -0.282 RESID 126 (H): 0.851 0.051 -1.093 -0.359 -2.722 0.340 RESID 127 (V): 1.024 -0.074 -3.044 -0.005 -0.788 0.770 RESID 128 (A): -3.353 0.302 -0.078 -1.782 0.838 0.121 RESID 129 (F): 2.975 0.171 0.646 -2.130 -1.986 1.353 RESID 130 (T): 0.741 -0.096 -0.733 1.170 1.369 -0.121 RESID 131 (D): -1.065 0.184 -1.249 -2.524 0.490 0.512 RESID 132 (L): -3.061 -0.100 0.876 -0.126 0.514 0.616 RESID 133 (R): -1.813 -0.315 1.622 0.105 -0.721 1.055 RESID 134 (P): ----- 0.021 -0.721 0.480 -0.516 ----- RESID 135 (Y): -3.493 -0.143 0.390 -0.344 1.304 -0.292 RESID 136 (N): 4.276 -0.416 1.370 2.009 -2.698 -0.423 RESID 137 (I): 4.780 -0.021 -0.611 0.788 3.704 -0.961 RESID 138 (K): 1.879 0.312 -0.179 -2.362 0.889 -0.221 RESID 139 (A): 4.852 0.059 2.285 0.785 -0.493 0.781 RESID 140 (T): 0.716 -0.163 0.409 -1.251 1.332 0.201 RESID 141 (S): 2.800 -0.148 -1.505 -0.133 -0.195 -0.185 DATA CS_STAT_INFO N RMS: 4.088 ppm Count: 123 Average Difference: 0.313 +/- 4.093 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 149 Average Difference: -0.071 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.377 ppm Count: 113 Average Difference: 0.255 +/- 1.359 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 137 Average Difference: 0.016 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 124 Average Difference: -0.396 +/- 1.808 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 125 Average Difference: -0.166 +/- 0.661 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.461 -0.101 RESID 2 (P): C 178.185 178.185 176.962 1.223 RESID 2 (P): CA 65.722 65.722 62.999 2.723 RESID 2 (P): CB 33.078 33.078 32.326 0.752 RESID 3 (S): N 112.403 112.403 115.848 -3.445 RESID 3 (S): HA 3.136 3.136 4.358 -1.222 RESID 3 (S): C 172.101 172.101 173.405 -1.304 RESID 3 (S): CA 57.421 57.421 58.518 -1.097 RESID 3 (S): CB 62.812 62.812 62.929 -0.117 RESID 3 (S): H 8.494 8.494 8.262 0.232 RESID 4 (D): N 119.024 119.024 120.133 -1.109 RESID 4 (D): HA 4.438 4.438 4.809 -0.371 RESID 4 (D): C 177.371 177.371 175.086 2.285 RESID 4 (D): CA 54.800 54.800 53.264 1.536 RESID 4 (D): CB 41.495 41.495 40.639 0.856 RESID 4 (D): H 6.841 6.841 8.273 -1.432 RESID 5 (L): N 129.426 129.426 124.860 4.566 RESID 5 (L): HA 4.526 4.526 4.585 -0.059 RESID 5 (L): C 176.246 176.246 175.927 0.319 RESID 5 (L): CA 54.010 54.010 54.785 -0.775 RESID 5 (L): CB 40.690 40.690 43.978 -3.288 RESID 5 (L): H 8.781 8.781 8.410 0.371 RESID 6 (F): HA 4.842 4.842 4.790 0.052 RESID 6 (F): C 174.584 174.584 173.110 1.474 RESID 6 (F): CA 56.782 56.782 56.537 0.245 RESID 6 (F): CB 39.576 39.576 40.563 -0.987 RESID 7 (V): N 118.923 118.923 120.639 -1.716 RESID 7 (V): HA 4.528 4.528 4.244 0.284 RESID 7 (V): C 173.989 173.989 174.018 -0.029 RESID 7 (V): CA 61.571 61.571 60.384 1.187 RESID 7 (V): CB 34.826 34.826 35.309 -0.483 RESID 7 (V): H 8.586 8.586 8.419 0.167 RESID 8 (H): N 132.990 132.990 123.703 9.287 RESID 8 (H): HA 5.997 5.997 5.476 0.521 RESID 8 (H): C 174.184 174.184 174.894 -0.710 RESID 8 (H): CA 53.113 53.113 53.511 -0.398 RESID 8 (H): CB 33.889 33.889 30.968 2.921 RESID 8 (H): H 10.809 10.809 8.296 2.513 RESID 9 (T): N 118.112 118.112 118.359 -0.247 RESID 9 (T): HA 5.343 5.343 4.619 0.724 RESID 9 (T): C 175.788 175.788 174.911 0.877 RESID 9 (T): CA 59.768 59.768 61.215 -1.446 RESID 9 (T): CB 70.673 70.673 68.768 1.905 RESID 9 (T): H 9.512 9.512 9.030 0.482 RESID 10 (E): N 117.927 117.927 126.013 -8.086 RESID 10 (E): HA 4.096 4.096 3.739 0.357 RESID 10 (E): C 176.321 176.321 177.083 -0.762 RESID 10 (E): CA 59.900 59.900 59.749 0.151 RESID 10 (E): CB 29.983 29.983 27.835 2.148 RESID 10 (E): H 8.812 8.812 9.275 -0.463 RESID 11 (Q): N 110.877 110.877 119.837 -8.960 RESID 11 (Q): HA 4.621 4.621 4.619 0.002 RESID 11 (Q): C 175.391 175.391 173.518 1.873 RESID 11 (Q): CA 56.071 56.071 55.099 0.972 RESID 11 (Q): CB 31.963 31.963 31.239 0.724 RESID 11 (Q): H 7.797 7.797 8.388 -0.591 RESID 12 (A): N 122.143 122.143 122.854 -0.711 RESID 12 (A): HA 5.049 5.049 5.386 -0.337 RESID 12 (A): C 174.293 174.293 175.605 -1.312 RESID 12 (A): CA 51.943 51.943 50.095 1.848 RESID 12 (A): CB 23.177 23.177 21.846 1.331 RESID 12 (A): H 7.814 7.814 8.253 -0.439 RESID 13 (I): N 119.589 119.589 125.731 -6.142 RESID 13 (I): HA 5.399 5.399 4.791 0.608 RESID 13 (I): C 174.295 174.295 175.003 -0.708 RESID 13 (I): CA 60.102 60.102 59.860 0.242 RESID 13 (I): CB 41.080 41.080 38.513 2.567 RESID 13 (I): H 9.206 9.206 8.618 0.588 RESID 14 (Y): N 127.337 127.337 130.111 -2.774 RESID 14 (Y): HA 4.853 4.853 4.970 -0.117 RESID 14 (Y): C 172.793 172.793 174.990 -2.197 RESID 14 (Y): CA 56.784 56.784 57.133 -0.349 RESID 14 (Y): CB 39.797 39.797 39.353 0.444 RESID 14 (Y): H 9.794 9.794 8.785 1.009 RESID 15 (K): HA 4.372 4.372 4.715 -0.343 RESID 15 (K): CA 55.924 55.924 54.434 1.490 RESID 15 (K): CB 33.563 33.563 35.907 -2.344 RESID 15 (K): H 7.550 7.550 8.173 -0.623 RESID 16 (N): N 107.943 107.943 118.860 -10.917 RESID 16 (N): HA 5.098 5.098 4.455 0.643 RESID 16 (N): C 176.475 176.475 176.679 -0.204 RESID 16 (N): CA 54.072 54.072 54.528 -0.456 RESID 16 (N): CB 38.619 38.619 38.309 0.310 RESID 16 (N): H 8.156 8.156 8.867 -0.711 RESID 17 (A): N 127.319 127.319 128.759 -1.440 RESID 17 (A): HA 3.608 3.608 4.302 -0.694 RESID 17 (A): C 180.081 180.081 178.663 1.418 RESID 17 (A): CA 54.282 54.282 54.590 -0.308 RESID 17 (A): CB 17.646 17.646 19.104 -1.458 RESID 17 (A): H 7.573 7.573 8.533 -0.960 RESID 18 (H): N 108.625 108.625 116.225 -7.600 RESID 18 (H): HA 4.504 4.504 4.258 0.246 RESID 18 (H): C 174.182 174.182 176.152 -1.970 RESID 18 (H): CA 57.782 57.782 58.492 -0.710 RESID 18 (H): CB 26.798 26.798 28.899 -2.102 RESID 18 (H): H 8.118 8.118 7.486 0.632 RESID 19 (L): N 117.682 117.682 117.258 0.424 RESID 19 (L): HA 4.444 4.444 4.312 0.132 RESID 19 (L): C 175.795 175.795 176.718 -0.923 RESID 19 (L): CA 53.309 53.309 55.020 -1.711 RESID 19 (L): CB 42.366 42.366 42.148 0.218 RESID 19 (L): H 6.677 6.677 7.563 -0.886 RESID 20 (T): N 116.187 116.187 109.336 6.851 RESID 20 (T): HA 4.700 4.700 4.369 0.331 RESID 20 (T): C 171.105 171.105 174.759 -3.654 RESID 20 (T): CA 58.570 58.570 62.139 -3.570 RESID 20 (T): CB 69.724 69.724 70.215 -0.491 RESID 20 (T): H 7.399 7.399 7.292 0.107 RESID 21 (T): N 114.194 114.194 119.891 -5.697 RESID 21 (T): HA 5.124 5.124 4.077 1.047 RESID 21 (T): CA 58.991 58.991 62.306 -3.316 RESID 21 (T): CB 71.564 71.564 68.606 2.958 RESID 21 (T): H 8.410 8.410 7.914 0.496 RESID 22 (P): HA 4.432 4.432 4.474 -0.042 RESID 22 (P): C 175.895 175.895 177.132 -1.237 RESID 22 (P): CA 63.390 63.390 62.565 0.825 RESID 22 (P): CB 32.203 32.203 32.243 -0.040 RESID 23 (N): N 119.233 119.233 117.708 1.525 RESID 23 (N): HA 5.032 5.032 4.468 0.564 RESID 23 (N): C 175.963 175.963 175.141 0.822 RESID 23 (N): CA 52.452 52.452 54.966 -2.514 RESID 23 (N): CB 41.420 41.420 38.117 3.303 RESID 23 (N): H 9.227 9.227 8.471 0.756 RESID 24 (D): N 119.074 119.074 113.939 5.135 RESID 24 (D): HA 4.417 4.417 4.634 -0.217 RESID 24 (D): C 176.983 176.983 175.185 1.798 RESID 24 (D): CA 56.942 56.942 54.453 2.489 RESID 24 (D): CB 40.266 40.266 39.803 0.463 RESID 24 (D): H 8.649 8.649 8.122 0.527 RESID 25 (Q): N 116.580 116.580 118.947 -2.367 RESID 25 (Q): HA 4.425 4.425 4.520 -0.095 RESID 25 (Q): C 177.373 177.373 175.348 2.025 RESID 25 (Q): CA 55.419 55.419 55.251 0.168 RESID 25 (Q): CB 28.933 28.933 29.076 -0.143 RESID 25 (Q): H 9.028 9.028 8.631 0.397 RESID 26 (T): N 122.196 122.196 108.835 13.361 RESID 26 (T): HA 4.779 4.779 4.599 0.180 RESID 26 (T): C 174.583 174.583 174.285 0.298 RESID 26 (T): CA 65.218 65.218 61.410 3.808 RESID 26 (T): CB 68.963 68.963 70.195 -1.232 RESID 26 (T): H 7.692 7.692 7.504 0.188 RESID 27 (I): N 129.367 129.367 119.050 10.317 RESID 27 (I): HA 4.112 4.112 4.378 -0.266 RESID 27 (I): C 175.734 175.734 175.199 0.535 RESID 27 (I): CA 62.558 62.558 62.041 0.517 RESID 27 (I): CB 40.357 40.357 40.215 0.142 RESID 27 (I): H 9.785 9.785 8.468 1.317 RESID 28 (L): N 120.773 120.773 122.152 -1.379 RESID 28 (L): HA 4.506 4.506 4.638 -0.132 RESID 28 (L): C 173.083 173.083 174.387 -1.304 RESID 28 (L): CA 55.337 55.337 55.197 0.140 RESID 28 (L): CB 45.942 45.942 44.814 1.128 RESID 28 (L): H 7.814 7.814 7.454 0.360 RESID 29 (L): N 128.285 128.285 123.644 4.641 RESID 29 (L): HA 4.798 4.798 5.185 -0.387 RESID 29 (L): C 174.589 174.589 175.562 -0.973 RESID 29 (L): CA 54.133 54.133 53.595 0.538 RESID 29 (L): CB 43.909 43.909 45.868 -1.959 RESID 29 (L): H 8.653 8.653 7.919 0.734 RESID 30 (A): N 132.532 132.532 125.067 7.465 RESID 30 (A): HA 4.995 4.995 4.816 0.179 RESID 30 (A): C 177.994 177.994 176.905 1.089 RESID 30 (A): CA 49.621 49.621 50.742 -1.121 RESID 30 (A): CB 18.022 18.022 20.071 -2.049 RESID 30 (A): H 9.179 9.179 8.961 0.218 RESID 31 (L): N 126.651 126.651 124.365 2.286 RESID 31 (L): HA 4.619 4.619 4.156 0.463 RESID 31 (L): CA 59.032 59.032 57.227 1.805 RESID 31 (L): CB 41.356 41.356 40.518 0.838 RESID 31 (L): H 8.828 8.828 9.248 -0.420 RESID 32 (T): HA 4.283 4.283 4.186 0.097 RESID 32 (T): C 173.341 173.341 174.855 -1.514 RESID 32 (T): CA 63.443 63.443 65.399 -1.956 RESID 32 (T): CB 68.639 68.639 68.871 -0.232 RESID 32 (T): H 8.105 8.105 8.255 -0.150 RESID 33 (A): N 122.960 122.960 118.705 4.255 RESID 33 (A): HA 5.301 5.301 4.635 0.666 RESID 33 (A): C 175.467 175.467 176.400 -0.933 RESID 33 (A): CA 50.782 50.782 50.917 -0.135 RESID 33 (A): CB 20.256 20.256 20.320 -0.063 RESID 33 (A): H 7.328 7.328 7.660 -0.332 RESID 34 (D): N 115.713 115.713 117.817 -2.104 RESID 34 (D): HA 4.194 4.194 4.445 -0.251 RESID 34 (D): C 175.750 175.750 175.270 0.480 RESID 34 (D): CA 55.269 55.269 55.803 -0.534 RESID 34 (D): CB 40.525 40.525 40.730 -0.205 RESID 34 (D): H 7.927 7.927 7.943 -0.016 RESID 35 (L): N 119.485 119.485 119.516 -0.031 RESID 35 (L): HA 5.102 5.102 4.675 0.427 RESID 35 (L): C 173.060 173.060 174.805 -1.745 RESID 35 (L): CA 54.268 54.268 54.274 -0.006 RESID 35 (L): CB 47.326 47.326 43.784 3.542 RESID 35 (L): H 7.820 7.820 7.659 0.161 RESID 36 (Q): N 127.748 127.748 125.121 2.627 RESID 36 (Q): HA 4.790 4.790 4.718 0.072 RESID 36 (Q): C 173.161 173.161 173.850 -0.689 RESID 36 (Q): CA 55.286 55.286 54.044 1.242 RESID 36 (Q): CB 32.594 32.594 32.877 -0.282 RESID 36 (Q): H 9.050 9.050 8.327 0.723 RESID 37 (I): N 125.606 125.606 122.457 3.149 RESID 37 (I): HA 4.807 4.807 4.825 -0.018 RESID 37 (I): C 174.921 174.921 174.261 0.660 RESID 37 (I): CA 59.869 59.869 59.476 0.393 RESID 37 (I): CB 39.750 39.750 41.279 -1.529 RESID 37 (I): H 8.828 8.828 8.363 0.465 RESID 38 (D): N 128.163 128.163 124.189 3.974 RESID 38 (D): HA 5.259 5.259 5.037 0.222 RESID 38 (D): C 176.122 176.122 175.024 1.098 RESID 38 (D): CA 52.316 52.316 51.825 0.491 RESID 38 (D): CB 43.251 43.251 45.231 -1.980 RESID 38 (D): H 9.226 9.226 8.352 0.874 RESID 39 (G): N 107.273 107.273 106.495 0.778 RESID 39 (G): C 171.808 171.808 173.335 -1.527 RESID 39 (G): CA 45.108 45.108 44.238 0.870 RESID 39 (G): H 8.682 8.682 8.474 0.208 RESID 40 (C): N 114.602 114.602 119.853 -5.251 RESID 40 (C): HA 4.832 4.832 4.760 0.072 RESID 40 (C): CA 55.517 55.517 58.763 -3.245 RESID 40 (C): CB 30.872 30.872 30.779 0.094 RESID 40 (C): H 7.784 7.784 8.169 -0.385 RESID 41 (D): N 121.388 121.388 124.238 -2.850 RESID 41 (D): HA 4.618 4.618 4.563 0.055 RESID 41 (D): CA 54.808 54.808 55.859 -1.051 RESID 41 (D): CB 41.299 41.299 41.418 -0.119 RESID 41 (D): H 8.496 8.496 8.646 -0.150 RESID 42 (Q): N 118.506 118.506 119.304 -0.798 RESID 42 (Q): HA 4.900 4.900 4.565 0.335 RESID 42 (Q): CA 52.529 52.529 53.387 -0.858 RESID 42 (Q): CB 30.580 30.580 29.403 1.177 RESID 42 (Q): H 7.592 7.592 8.135 -0.543 RESID 43 (P): HA 4.438 4.438 4.342 0.096 RESID 43 (P): CA 63.283 63.283 62.686 0.597 RESID 43 (P): CB 32.178 32.178 32.298 -0.120 RESID 44 (G): N 109.062 109.062 111.933 -2.871 RESID 44 (G): CA 45.265 45.265 43.568 1.697 RESID 44 (G): H 8.249 8.249 8.147 0.102 RESID 45 (P): HA 4.535 4.535 4.596 -0.061 RESID 45 (P): CA 63.511 63.511 63.340 0.171 RESID 45 (P): CB 33.193 33.193 32.561 0.632 RESID 46 (D): N 121.254 121.254 121.568 -0.314 RESID 46 (D): HA 4.784 4.784 4.574 0.210 RESID 46 (D): C 174.555 174.555 175.212 -0.657 RESID 46 (D): CA 55.268 55.268 54.591 0.677 RESID 46 (D): CB 43.360 43.360 41.930 1.430 RESID 46 (D): H 8.533 8.533 8.553 -0.020 RESID 47 (N): N 118.452 118.452 120.448 -1.996 RESID 47 (N): HA 4.912 4.912 4.302 0.610 RESID 47 (N): C 172.394 172.394 174.066 -1.672 RESID 47 (N): CA 52.877 52.877 53.617 -0.740 RESID 47 (N): CB 42.185 42.185 38.099 4.086 RESID 47 (N): H 8.668 8.668 8.447 0.221 RESID 48 (I): N 126.910 126.910 122.064 4.846 RESID 48 (I): HA 5.269 5.269 3.948 1.321 RESID 48 (I): CA 57.457 57.457 60.758 -3.300 RESID 48 (I): CB 39.411 39.411 37.912 1.499 RESID 48 (I): H 8.377 8.377 8.360 0.017 RESID 49 (P): HA 4.571 4.571 4.430 0.141 RESID 49 (P): CA 62.019 62.019 62.432 -0.413 RESID 49 (P): CB 34.068 34.068 32.596 1.472 RESID 50 (D): N 117.512 117.512 118.512 -1.000 RESID 50 (D): HA 4.847 4.847 4.783 0.064 RESID 50 (D): C 175.105 175.105 175.572 -0.467 RESID 50 (D): CA 52.186 52.186 53.938 -1.752 RESID 50 (D): CB 40.206 40.206 40.810 -0.604 RESID 50 (D): H 7.928 7.928 8.633 -0.705 RESID 51 (C): N 117.841 117.841 120.008 -2.167 RESID 51 (C): HA 4.645 4.645 4.732 -0.087 RESID 51 (C): C 173.952 173.952 173.758 0.194 RESID 51 (C): CA 57.079 57.079 57.476 -0.397 RESID 51 (C): CB 31.834 31.834 29.444 2.390 RESID 51 (C): H 6.998 6.998 7.972 -0.974 RESID 52 (D): N 113.831 113.831 124.589 -10.758 RESID 52 (D): HA 4.790 4.790 4.586 0.204 RESID 52 (D): C 177.522 177.522 176.242 1.280 RESID 52 (D): CA 52.266 52.266 54.937 -2.671 RESID 52 (D): CB 41.108 41.108 41.035 0.073 RESID 52 (D): H 7.839 7.839 8.609 -0.770 RESID 53 (C): N 120.924 120.924 116.708 4.216 RESID 53 (C): HA 4.176 4.176 4.142 0.034 RESID 53 (C): C 177.320 177.320 175.065 2.255 RESID 53 (C): CA 62.456 62.456 60.739 1.717 RESID 53 (C): CB 31.077 31.077 27.227 3.850 RESID 53 (C): H 8.180 8.180 8.062 0.118 RESID 54 (T): N 108.381 108.381 110.449 -2.068 RESID 54 (T): HA 4.168 4.168 4.591 -0.423 RESID 54 (T): C 172.044 172.044 173.978 -1.934 RESID 54 (T): CA 60.645 60.645 63.046 -2.401 RESID 54 (T): CB 69.425 69.425 70.137 -0.712 RESID 54 (T): H 8.728 8.728 8.275 0.453 RESID 55 (S): N 114.465 114.465 118.394 -3.929 RESID 55 (S): HA 4.906 4.906 5.324 -0.418 RESID 55 (S): C 172.897 172.897 174.581 -1.684 RESID 55 (S): CA 56.279 56.279 56.597 -0.319 RESID 55 (S): CB 66.156 66.156 64.548 1.608 RESID 55 (S): H 7.433 7.433 7.859 -0.426 RESID 56 (G): N 106.492 106.492 111.168 -4.676 RESID 56 (G): C 172.400 172.400 172.387 0.013 RESID 56 (G): CA 46.778 46.778 43.737 3.041 RESID 56 (G): H 8.431 8.431 8.583 -0.152 RESID 57 (C): N 123.907 123.907 117.007 6.900 RESID 57 (C): HA 5.755 5.755 5.702 0.053 RESID 57 (C): C 171.012 171.012 173.252 -2.240 RESID 57 (C): CA 54.317 54.317 57.142 -2.825 RESID 57 (C): CB 32.040 32.040 30.400 1.640 RESID 57 (C): H 9.782 9.782 8.700 1.082 RESID 58 (Y): N 121.251 121.251 122.697 -1.446 RESID 58 (Y): HA 6.413 6.413 5.706 0.707 RESID 58 (Y): C 172.177 172.177 173.540 -1.363 RESID 58 (Y): CA 54.179 54.179 54.228 -0.049 RESID 58 (Y): CB 44.751 44.751 41.742 3.009 RESID 58 (Y): H 9.324 9.324 8.916 0.408 RESID 59 (Y): N 119.921 119.921 125.353 -5.432 RESID 59 (Y): HA 3.155 3.155 3.524 -0.369 RESID 59 (Y): C 173.490 173.490 174.124 -0.634 RESID 59 (Y): CA 56.439 56.439 57.035 -0.596 RESID 59 (Y): CB 38.280 38.280 37.347 0.932 RESID 59 (Y): H 7.851 7.851 7.626 0.225 RESID 60 (S): N 122.333 122.333 122.613 -0.280 RESID 60 (S): HA 4.286 4.286 4.195 0.091 RESID 60 (S): C 174.282 174.282 174.900 -0.618 RESID 60 (S): CA 54.201 54.201 56.776 -2.575 RESID 60 (S): CB 63.429 63.429 63.741 -0.312 RESID 60 (S): H 7.184 7.184 7.850 -0.666 RESID 61 (R): N 131.876 131.876 128.465 3.411 RESID 61 (R): HA 3.755 3.755 3.927 -0.172 RESID 61 (R): C 179.454 179.454 177.635 1.819 RESID 61 (R): CA 58.733 58.733 57.391 1.342 RESID 61 (R): CB 29.216 29.216 29.537 -0.321 RESID 61 (R): H 9.058 9.058 8.221 0.837 RESID 62 (S): N 115.806 115.806 113.546 2.260 RESID 62 (S): HA 4.021 4.021 4.320 -0.299 RESID 62 (S): C 177.405 177.405 175.030 2.375 RESID 62 (S): CA 60.787 60.787 60.425 0.362 RESID 62 (S): CB 60.994 60.994 63.334 -2.340 RESID 62 (S): H 8.933 8.933 8.400 0.533 RESID 63 (L): N 120.142 120.142 118.728 1.414 RESID 63 (L): HA 4.315 4.315 4.549 -0.234 RESID 63 (L): C 175.462 175.462 176.404 -0.942 RESID 63 (L): CA 54.589 54.589 53.647 0.942 RESID 63 (L): CB 41.583 41.583 42.147 -0.563 RESID 63 (L): H 7.372 7.372 7.036 0.336 RESID 64 (D): N 124.723 124.723 119.788 4.935 RESID 64 (D): HA 4.308 4.308 4.129 0.179 RESID 64 (D): C 174.405 174.405 174.618 -0.213 RESID 64 (D): CA 54.269 54.269 55.281 -1.012 RESID 64 (D): CB 39.892 39.892 39.801 0.091 RESID 64 (D): H 8.122 8.122 7.673 0.449 RESID 65 (R): N 111.932 111.932 113.426 -1.494 RESID 65 (R): HA 4.648 4.648 4.479 0.169 RESID 65 (R): C 172.842 172.842 174.069 -1.227 RESID 65 (R): CA 54.327 54.327 54.844 -0.517 RESID 65 (R): CB 33.013 33.013 31.400 1.613 RESID 65 (R): H 7.434 7.434 7.680 -0.246 RESID 66 (Y): N 121.286 121.286 122.482 -1.196 RESID 66 (Y): HA 4.821 4.821 4.663 0.158 RESID 66 (Y): C 176.123 176.123 176.442 -0.319 RESID 66 (Y): CA 56.752 56.752 59.426 -2.674 RESID 66 (Y): CB 41.877 41.877 38.980 2.897 RESID 66 (Y): H 8.068 8.068 8.673 -0.605 RESID 67 (I): N 119.080 119.080 120.417 -1.337 RESID 67 (I): HA 4.620 4.620 4.811 -0.191 RESID 67 (I): CA 57.840 57.840 57.234 0.606 RESID 67 (I): CB 41.191 41.191 41.137 0.054 RESID 67 (I): H 8.640 8.640 8.672 -0.032 RESID 68 (P): HA 4.772 4.772 4.969 -0.197 RESID 68 (P): CA 62.709 62.709 62.661 0.048 RESID 68 (P): CB 32.923 32.923 31.177 1.746 RESID 69 (V): N 120.668 120.668 115.836 4.832 RESID 69 (V): HA 4.764 4.764 4.677 0.087 RESID 69 (V): C 171.299 171.299 173.924 -2.625 RESID 69 (V): CA 60.758 60.758 58.801 1.957 RESID 69 (V): CB 36.158 36.158 35.863 0.295 RESID 69 (V): H 8.866 8.866 8.731 0.135 RESID 70 (E): N 127.352 127.352 121.610 5.742 RESID 70 (E): HA 4.694 4.694 5.208 -0.514 RESID 70 (E): C 176.084 176.084 175.624 0.460 RESID 70 (E): CA 55.438 55.438 55.289 0.149 RESID 70 (E): CB 31.941 31.941 32.148 -0.207 RESID 70 (E): H 8.303 8.303 8.555 -0.252 RESID 71 (C): N 118.985 118.985 124.212 -5.227 RESID 71 (C): HA 5.283 5.283 5.076 0.207 RESID 71 (C): C 173.987 173.987 173.598 0.389 RESID 71 (C): CA 56.927 56.927 56.003 0.924 RESID 71 (C): CB 32.056 32.056 31.837 0.219 RESID 71 (C): H 8.044 8.044 9.289 -1.245 RESID 72 (E): N 119.188 119.188 119.264 -0.076 RESID 72 (E): HA 4.550 4.550 4.505 0.045 RESID 72 (E): C 175.540 175.540 175.136 0.404 RESID 72 (E): CA 54.422 54.422 53.909 0.513 RESID 72 (E): CB 32.723 32.723 30.992 1.731 RESID 72 (E): H 8.651 8.651 8.718 -0.067 RESID 73 (A): N 128.127 128.127 127.247 0.880 RESID 73 (A): HA 4.894 4.894 4.019 0.875 RESID 73 (A): C 177.065 177.065 176.780 0.285 RESID 73 (A): CA 51.934 51.934 52.615 -0.681 RESID 73 (A): CB 19.744 19.744 19.120 0.624 RESID 73 (A): H 8.825 8.825 8.486 0.339 RESID 74 (H): N 120.049 120.049 124.393 -4.344 RESID 74 (H): HA 4.730 4.730 4.697 0.033 RESID 74 (H): C 173.973 173.973 174.802 -0.829 RESID 74 (H): CA 54.940 54.940 54.116 0.824 RESID 74 (H): CB 32.641 32.641 30.599 2.042 RESID 74 (H): H 8.813 8.813 8.690 0.123 RESID 75 (D): N 125.469 125.469 126.153 -0.684 RESID 75 (D): HA 4.619 4.619 4.444 0.175 RESID 75 (D): CA 57.576 57.576 57.347 0.229 RESID 75 (D): CB 42.215 42.215 41.220 0.995 RESID 75 (D): H 8.951 8.951 8.935 0.016 RESID 76 (W): N 113.768 113.768 114.127 -0.359 RESID 76 (W): HA 5.455 5.455 5.162 0.293 RESID 76 (W): CA 54.833 54.833 56.785 -1.952 RESID 76 (W): CB 31.701 31.701 31.168 0.533 RESID 76 (W): H 7.574 7.574 7.099 0.475 RESID 77 (Y): N 122.650 122.650 121.520 1.130 RESID 77 (Y): CA 57.248 57.248 55.489 1.759 RESID 77 (Y): CB 33.700 33.700 42.139 -8.438 RESID 77 (Y): H 8.981 8.981 8.109 0.872 RESID 78 (P): HA 4.493 4.493 4.656 -0.163 RESID 78 (P): CA 62.242 62.242 62.854 -0.612 RESID 78 (P): CB 31.237 31.237 32.116 -0.879 RESID 79 (V): N 123.871 123.871 125.079 -1.208 RESID 79 (V): HA 3.953 3.953 4.395 -0.442 RESID 79 (V): C 174.991 174.991 174.371 0.620 RESID 79 (V): CA 61.545 61.545 59.689 1.856 RESID 79 (V): CB 33.090 33.090 33.817 -0.727 RESID 79 (V): H 8.512 8.512 9.026 -0.514 RESID 80 (E): N 124.050 124.050 128.127 -4.077 RESID 80 (E): HA 4.072 4.072 4.173 -0.101 RESID 80 (E): C 175.607 175.607 175.681 -0.074 RESID 80 (E): CA 56.291 56.291 56.744 -0.453 RESID 80 (E): CB 30.272 30.272 30.260 0.012 RESID 80 (E): H 8.068 8.068 8.623 -0.555 RESID 81 (E): N 120.701 120.701 121.229 -0.528 RESID 81 (E): HA 4.194 4.194 4.450 -0.256 RESID 81 (E): C 175.817 175.817 176.259 -0.442 RESID 81 (E): CA 57.390 57.390 57.053 0.337 RESID 81 (E): CB 30.713 30.713 28.872 1.841 RESID 81 (E): H 8.751 8.751 8.737 0.014 RESID 82 (T): N 115.162 115.162 117.280 -2.118 RESID 82 (T): HA 4.688 4.688 4.328 0.360 RESID 82 (T): CA 60.041 60.041 61.468 -1.427 RESID 82 (T): CB 73.866 73.866 70.240 3.627 RESID 82 (T): H 8.631 8.631 8.583 0.048 RESID 83 (Q): N 116.650 116.650 118.305 -1.655 RESID 83 (Q): HA 4.629 4.629 3.898 0.731 RESID 83 (Q): CA 57.643 57.643 58.619 -0.976 RESID 83 (Q): CB 30.537 30.537 28.121 2.416 RESID 83 (Q): H 8.714 8.714 8.797 -0.083 RESID 86 (P): HA 4.779 4.779 4.490 0.289 RESID 86 (P): CA 62.018 62.018 62.288 -0.270 RESID 86 (P): CB 32.818 32.818 33.203 -0.385 RESID 87 (K): N 123.136 123.136 120.982 2.154 RESID 87 (K): HA 4.545 4.545 4.679 -0.134 RESID 87 (K): C 176.411 176.411 176.045 0.366 RESID 87 (K): CA 57.800 57.800 55.742 2.058 RESID 87 (K): CB 32.322 32.322 32.017 0.305 RESID 87 (K): H 8.936 8.936 8.437 0.499 RESID 88 (H): N 119.788 119.788 122.771 -2.983 RESID 88 (H): HA 4.973 4.973 4.564 0.409 RESID 88 (H): C 171.431 171.431 172.777 -1.346 RESID 88 (H): CA 55.171 55.171 55.573 -0.402 RESID 88 (H): CB 29.695 29.695 33.275 -3.580 RESID 88 (H): H 8.490 8.490 8.516 -0.026 RESID 89 (I): N 120.371 120.371 120.221 0.150 RESID 89 (I): HA 4.453 4.453 4.623 -0.170 RESID 89 (I): C 176.167 176.167 175.313 0.854 RESID 89 (I): CA 60.066 60.066 59.292 0.774 RESID 89 (I): CB 38.855 38.855 38.068 0.787 RESID 89 (I): H 8.417 8.417 8.197 0.220 RESID 90 (Q): N 122.913 122.913 125.501 -2.588 RESID 90 (Q): HA 5.313 5.313 4.096 1.217 RESID 90 (Q): CA 54.194 54.194 53.656 0.538 RESID 90 (Q): CB 32.780 32.780 32.093 0.687 RESID 90 (Q): H 8.286 8.286 8.148 0.138 RESID 91 (Y): N 117.779 117.779 115.438 2.341 RESID 91 (Y): HA 5.394 5.394 5.179 0.215 RESID 91 (Y): C 175.762 175.762 175.111 0.651 RESID 91 (Y): CA 56.672 56.672 56.235 0.437 RESID 91 (Y): CB 41.701 41.701 41.999 -0.298 RESID 91 (Y): H 8.086 8.086 8.164 -0.078 RESID 92 (N): N 113.182 113.182 115.215 -2.033 RESID 92 (N): HA 4.558 4.558 4.409 0.149 RESID 92 (N): C 172.369 172.369 173.950 -1.581 RESID 92 (N): CA 55.522 55.522 54.444 1.078 RESID 92 (N): CB 37.732 37.732 36.588 1.144 RESID 92 (N): H 8.529 8.529 8.614 -0.085 RESID 93 (L): N 117.359 117.359 117.410 -0.051 RESID 93 (L): HA 5.455 5.455 5.173 0.282 RESID 93 (L): C 177.709 177.709 175.250 2.459 RESID 93 (L): CA 54.341 54.341 53.388 0.953 RESID 93 (L): CB 47.006 47.006 46.310 0.696 RESID 93 (L): H 7.846 7.846 8.255 -0.409 RESID 94 (L): N 123.298 123.298 119.962 3.336 RESID 94 (L): HA 5.014 5.014 4.789 0.225 RESID 94 (L): C 175.771 175.771 175.297 0.474 RESID 94 (L): CA 53.889 53.889 54.269 -0.380 RESID 94 (L): CB 44.784 44.784 44.636 0.148 RESID 94 (L): H 9.155 9.155 7.739 1.416 RESID 95 (I): N 121.585 121.585 123.803 -2.218 RESID 95 (I): HA 5.166 5.166 4.551 0.615 RESID 95 (I): C 175.885 175.885 175.613 0.272 RESID 95 (I): CA 59.795 59.795 59.807 -0.012 RESID 95 (I): CB 39.820 39.820 38.980 0.840 RESID 95 (I): H 8.920 8.920 7.631 1.289 RESID 96 (G): N 115.891 115.891 114.751 1.140 RESID 96 (G): C 171.937 171.937 172.262 -0.325 RESID 96 (G): CA 44.865 44.865 44.470 0.395 RESID 96 (G): H 9.223 9.223 8.800 0.423 RESID 97 (E): N 119.340 119.340 122.493 -3.153 RESID 97 (E): HA 4.831 4.831 5.081 -0.250 RESID 97 (E): C 175.567 175.567 175.681 -0.114 RESID 97 (E): CA 55.736 55.736 54.655 1.081 RESID 97 (E): CB 31.009 31.009 31.208 -0.199 RESID 97 (E): H 8.197 8.197 8.064 0.133 RESID 98 (G): N 113.912 113.912 111.528 2.384 RESID 98 (G): CA 45.089 45.089 43.528 1.561 RESID 98 (G): H 7.767 7.767 7.945 -0.178 RESID 99 (P): HA 4.347 4.347 4.560 -0.213 RESID 99 (P): CA 62.396 62.396 62.651 -0.256 RESID 99 (P): CB 32.558 32.558 32.642 -0.084 RESID 100 (C): N 122.972 122.972 124.901 -1.929 RESID 100 (C): HA 4.567 4.567 4.586 -0.019 RESID 100 (C): C 172.077 172.077 173.842 -1.765 RESID 100 (C): CA 60.097 60.097 58.107 1.990 RESID 100 (C): CB 28.063 28.063 29.128 -1.065 RESID 100 (C): H 8.219 8.219 8.448 -0.229 RESID 101 (V): N 123.973 123.973 122.373 1.600 RESID 101 (V): HA 4.888 4.888 4.547 0.341 RESID 101 (V): CA 58.947 58.947 58.341 0.606 RESID 101 (V): CB 32.322 32.322 33.249 -0.927 RESID 101 (V): H 8.662 8.662 8.100 0.562 RESID 103 (G): C 175.333 175.333 174.987 0.346 RESID 103 (G): CA 45.683 45.683 45.371 0.312 RESID 104 (D): N 121.740 121.740 122.612 -0.872 RESID 104 (D): HA 4.836 4.836 4.449 0.387 RESID 104 (D): C 176.601 176.601 176.124 0.477 RESID 104 (D): CA 54.700 54.700 56.054 -1.355 RESID 104 (D): CB 41.322 41.322 41.154 0.168 RESID 104 (D): H 8.217 8.217 7.972 0.245 RESID 105 (A): N 121.750 121.750 119.412 2.338 RESID 105 (A): HA 3.707 3.707 4.144 -0.437 RESID 105 (A): C 175.218 175.218 177.629 -2.411 RESID 105 (A): CA 54.002 54.002 53.534 0.468 RESID 105 (A): CB 18.021 18.021 18.301 -0.280 RESID 105 (A): H 7.672 7.672 8.272 -0.600 RESID 106 (G): N 110.675 110.675 111.630 -0.955 RESID 106 (G): C 174.112 174.112 174.514 -0.402 RESID 106 (G): CA 45.354 45.354 44.679 0.675 RESID 106 (G): H 8.781 8.781 7.999 0.782 RESID 107 (G): N 104.052 104.052 110.235 -6.183 RESID 107 (G): C 173.970 173.970 174.412 -0.442 RESID 107 (G): CA 46.405 46.405 44.861 1.544 RESID 107 (G): H 7.727 7.727 7.861 -0.134 RESID 108 (K): N 122.212 122.212 126.143 -3.931 RESID 108 (K): HA 4.442 4.442 4.321 0.121 RESID 108 (K): C 175.056 175.056 175.754 -0.698 RESID 108 (K): CA 58.497 58.497 56.560 1.937 RESID 108 (K): CB 36.053 36.053 32.828 3.225 RESID 108 (K): H 8.553 8.553 8.426 0.127 RESID 109 (L): N 119.300 119.300 128.635 -9.335 RESID 109 (L): HA 4.881 4.881 4.880 0.001 RESID 109 (L): C 175.017 175.017 174.416 0.601 RESID 109 (L): CA 53.372 53.372 53.537 -0.165 RESID 109 (L): CB 43.275 43.275 42.607 0.668 RESID 109 (L): H 8.065 8.065 8.771 -0.706 RESID 110 (L): N 126.757 126.757 127.722 -0.965 RESID 110 (L): HA 5.498 5.498 4.949 0.549 RESID 110 (L): C 176.125 176.125 175.955 0.170 RESID 110 (L): CA 55.318 55.318 54.088 1.230 RESID 110 (L): CB 44.799 44.799 44.534 0.265 RESID 110 (L): H 9.450 9.450 9.154 0.296 RESID 111 (C): N 118.897 118.897 120.133 -1.236 RESID 111 (C): HA 5.254 5.254 4.867 0.387 RESID 111 (C): C 177.063 177.063 175.880 1.183 RESID 111 (C): CA 57.201 57.201 56.434 0.767 RESID 111 (C): CB 32.532 32.532 31.075 1.457 RESID 111 (C): H 8.575 8.575 8.746 -0.171 RESID 112 (R): N 116.382 116.382 120.299 -3.917 RESID 112 (R): HA 3.918 3.918 3.886 0.032 RESID 112 (R): C 176.892 176.892 177.575 -0.683 RESID 112 (R): CA 59.714 59.714 58.547 1.167 RESID 112 (R): CB 29.874 29.874 29.285 0.589 RESID 112 (R): H 8.350 8.350 8.638 -0.288 RESID 113 (H): N 121.579 121.579 114.144 7.435 RESID 113 (H): HA 4.480 4.480 4.706 -0.226 RESID 113 (H): C 175.439 175.439 175.678 -0.239 RESID 113 (H): CA 58.739 58.739 56.378 2.361 RESID 113 (H): CB 31.050 31.050 30.856 0.194 RESID 113 (H): H 10.445 10.445 7.107 3.338 RESID 114 (G): N 108.273 108.273 105.379 2.894 RESID 114 (G): C 169.307 169.307 172.849 -3.542 RESID 114 (G): CA 45.413 45.413 44.846 0.567 RESID 114 (G): H 7.689 7.689 7.386 0.303 RESID 115 (V): N 120.998 120.998 121.401 -0.403 RESID 115 (V): HA 4.476 4.476 4.024 0.452 RESID 115 (V): C 173.881 173.881 176.758 -2.877 RESID 115 (V): CA 62.513 62.513 64.595 -2.082 RESID 115 (V): CB 32.113 32.113 31.924 0.189 RESID 115 (V): H 8.455 8.455 8.538 -0.083 RESID 116 (I): N 114.566 114.566 115.792 -1.226 RESID 116 (I): HA 4.603 4.603 4.683 -0.080 RESID 116 (I): C 175.445 175.445 175.003 0.442 RESID 116 (I): CA 61.470 61.470 60.167 1.303 RESID 116 (I): CB 40.782 40.782 39.769 1.013 RESID 116 (I): H 8.460 8.460 8.926 -0.466 RESID 117 (G): N 106.195 106.195 108.427 -2.232 RESID 117 (G): C 171.664 171.664 171.375 0.289 RESID 117 (G): CA 46.303 46.303 45.907 0.396 RESID 117 (G): H 7.827 7.827 7.413 0.414 RESID 118 (I): N 109.501 109.501 115.551 -6.050 RESID 118 (I): HA 5.611 5.611 5.216 0.395 RESID 118 (I): C 176.642 176.642 175.627 1.015 RESID 118 (I): CA 58.787 58.787 58.480 0.307 RESID 118 (I): CB 43.351 43.351 42.032 1.319 RESID 118 (I): H 7.571 7.571 8.132 -0.561 RESID 119 (I): N 124.258 124.258 123.689 0.569 RESID 119 (I): HA 3.774 3.774 4.148 -0.374 RESID 119 (I): C 177.447 177.447 176.611 0.836 RESID 119 (I): CA 64.399 64.399 63.142 1.257 RESID 119 (I): CB 39.393 39.393 36.736 2.657 RESID 119 (I): H 9.465 9.465 8.314 1.151 RESID 120 (T): N 122.153 122.153 122.843 -0.690 RESID 120 (T): HA 4.670 4.670 4.612 0.058 RESID 120 (T): C 171.416 171.416 173.891 -2.475 RESID 120 (T): CA 61.440 61.440 61.400 0.040 RESID 120 (T): CB 70.455 70.455 70.598 -0.143 RESID 120 (T): H 9.400 9.400 8.630 0.770 RESID 121 (A): N 124.014 124.014 123.102 0.912 RESID 121 (A): HA 4.583 4.583 5.181 -0.598 RESID 121 (A): C 173.695 173.695 175.266 -1.571 RESID 121 (A): CA 51.833 51.833 50.592 1.241 RESID 121 (A): CB 22.523 22.523 21.910 0.613 RESID 121 (A): H 7.885 7.885 7.665 0.220 RESID 122 (G): N 103.252 103.252 108.262 -5.010 RESID 122 (G): C 172.124 172.124 173.104 -0.980 RESID 122 (G): CA 45.917 45.917 45.377 0.540 RESID 122 (G): H 7.828 7.828 8.117 -0.289 RESID 123 (G): N 107.688 107.688 108.872 -1.184 RESID 123 (G): C 174.470 174.470 172.341 2.129 RESID 123 (G): CA 45.051 45.051 44.874 0.177 RESID 123 (G): H 8.285 8.285 8.939 -0.654 RESID 124 (D): N 120.288 120.288 121.050 -0.762 RESID 124 (D): HA 4.621 4.621 4.628 -0.007 RESID 124 (D): C 176.061 176.061 176.855 -0.794 RESID 124 (D): CA 55.465 55.465 53.911 1.554 RESID 124 (D): CB 40.111 40.111 40.541 -0.430 RESID 124 (D): H 9.054 9.054 8.198 0.856 RESID 125 (G): N 105.482 105.482 115.045 -9.563 RESID 125 (G): C 174.566 174.566 173.071 1.495 RESID 125 (G): CA 45.493 45.493 45.649 -0.156 RESID 125 (G): H 8.567 8.567 8.828 -0.261 RESID 126 (H): N 117.677 117.677 117.266 0.411 RESID 126 (H): HA 5.449 5.449 5.433 0.016 RESID 126 (H): C 172.058 172.058 173.247 -1.189 RESID 126 (H): CA 54.653 54.653 54.548 0.105 RESID 126 (H): CB 31.709 31.709 32.259 -0.550 RESID 126 (H): H 7.852 7.852 7.311 0.541 RESID 127 (V): N 121.145 121.145 125.995 -4.850 RESID 127 (V): HA 4.230 4.230 4.485 -0.255 RESID 127 (V): C 170.317 170.317 173.501 -3.184 RESID 127 (V): CA 60.125 60.125 60.221 -0.096 RESID 127 (V): CB 34.681 34.681 34.542 0.139 RESID 127 (V): H 8.857 8.857 7.970 0.887 RESID 128 (A): N 127.867 127.867 131.282 -3.415 RESID 128 (A): HA 5.222 5.222 5.515 -0.293 RESID 128 (A): C 175.506 175.506 176.066 -0.560 RESID 128 (A): CA 49.199 49.199 49.351 -0.152 RESID 128 (A): CB 21.731 21.731 21.909 -0.178 RESID 128 (A): H 8.400 8.400 8.856 -0.456 RESID 129 (F): N 121.202 121.202 118.290 2.912 RESID 129 (F): HA 5.301 5.301 5.262 0.039 RESID 129 (F): C 176.082 176.082 173.594 2.488 RESID 129 (F): CA 54.759 54.759 56.047 -1.288 RESID 129 (F): CB 41.372 41.372 42.209 -0.837 RESID 129 (F): H 9.689 9.689 8.213 1.476 RESID 130 (T): N 121.809 121.809 117.767 4.042 RESID 130 (T): HA 4.573 4.573 4.647 -0.074 RESID 130 (T): C 173.050 173.050 174.402 -1.352 RESID 130 (T): CA 63.487 63.487 61.601 1.886 RESID 130 (T): CB 70.852 70.852 69.986 0.866 RESID 130 (T): H 8.848 8.848 8.832 0.016 RESID 131 (D): N 128.382 128.382 129.763 -1.381 RESID 131 (D): HA 4.915 4.915 5.111 -0.196 RESID 131 (D): C 175.616 175.616 176.818 -1.202 RESID 131 (D): CA 52.924 52.924 55.149 -2.225 RESID 131 (D): CB 41.513 41.513 41.293 0.220 RESID 131 (D): H 8.722 8.722 8.332 0.390 RESID 132 (L): N 123.250 123.250 127.831 -4.581 RESID 132 (L): HA 4.325 4.325 4.448 -0.123 RESID 132 (L): C 179.704 179.704 177.713 1.991 RESID 132 (L): CA 55.286 55.286 55.944 -0.658 RESID 132 (L): CB 42.640 42.640 42.136 0.504 RESID 132 (L): H 8.788 8.788 8.672 0.116 RESID 133 (R): N 119.561 119.561 120.112 -0.551 RESID 133 (R): HA 3.977 3.977 4.190 -0.213 RESID 133 (R): C 177.476 177.476 175.480 1.996 RESID 133 (R): CA 61.799 61.799 60.943 0.856 RESID 133 (R): CB 27.601 27.601 28.559 -0.959 RESID 133 (R): H 8.961 8.961 7.846 1.115 RESID 134 (P): HA 4.284 4.284 4.339 -0.055 RESID 134 (P): C 175.695 175.695 175.392 0.303 RESID 134 (P): CA 64.508 64.508 63.638 0.870 RESID 134 (P): CB 31.008 31.008 29.930 1.078 RESID 135 (Y): N 114.745 114.745 119.754 -5.009 RESID 135 (Y): HA 4.420 4.420 4.566 -0.146 RESID 135 (Y): C 175.146 175.146 174.833 0.313 RESID 135 (Y): CA 57.322 57.322 59.105 -1.783 RESID 135 (Y): CB 39.549 39.549 40.134 -0.585 RESID 135 (Y): H 7.419 7.419 8.548 -1.129 RESID 136 (N): N 119.088 119.088 118.620 0.468 RESID 136 (N): HA 4.622 4.622 4.847 -0.225 RESID 136 (N): C 175.650 175.650 175.893 -0.243 RESID 136 (N): CA 53.601 53.601 52.153 1.448 RESID 136 (N): CB 38.741 38.741 40.510 -1.769 RESID 136 (N): H 7.245 7.245 7.836 -0.591 RESID 137 (I): N 126.031 126.031 122.053 3.978 RESID 137 (I): HA 4.135 4.135 4.184 -0.049 RESID 137 (I): C 175.636 175.636 175.894 -0.258 RESID 137 (I): CA 61.215 61.215 60.676 0.539 RESID 137 (I): CB 38.380 38.380 34.892 3.488 RESID 137 (I): H 7.849 7.849 8.524 -0.675 RESID 138 (K): N 125.271 125.271 121.658 3.613 RESID 138 (K): HA 4.368 4.368 4.517 -0.149 RESID 138 (K): C 176.110 176.110 176.565 -0.455 RESID 138 (K): CA 55.906 55.906 58.217 -2.311 RESID 138 (K): CB 33.564 33.564 32.846 0.718 RESID 138 (K): H 8.171 8.171 8.259 -0.088 RESID 139 (A): N 124.226 124.226 120.049 4.177 RESID 139 (A): HA 4.384 4.384 4.357 0.027 RESID 139 (A): C 177.788 177.788 176.253 1.535 RESID 139 (A): CA 52.522 52.522 52.716 -0.194 RESID 139 (A): CB 19.531 19.531 19.370 0.161 RESID 139 (A): H 8.207 8.207 8.276 -0.069 RESID 140 (T): N 112.869 112.869 114.600 -1.731 RESID 140 (T): HA 4.390 4.390 4.630 -0.240 RESID 140 (T): C 174.522 174.522 173.155 1.367 RESID 140 (T): CA 61.685 61.685 61.578 0.108 RESID 140 (T): CB 69.961 69.961 71.239 -1.278 RESID 140 (T): H 8.094 8.094 7.772 0.322 RESID 141 (S): N 118.138 118.138 117.534 0.604 RESID 141 (S): HA 4.500 4.500 4.811 -0.311 RESID 141 (S): C 173.503 173.503 174.252 -0.749 RESID 141 (S): CA 58.315 58.315 57.641 0.674 RESID 141 (S): CB 64.039 64.039 64.291 -0.252 RESID 141 (S): H 8.209 8.209 8.424 -0.215 N HA C CA CB H RESID 3 (S): -3.445 -1.222 -1.304 -1.097 -0.117 0.232 RESID 4 (D): -1.109 -0.371 2.285 1.536 0.856 -1.432 RESID 5 (L): 4.566 -0.059 0.319 -0.775 -3.288 0.371 RESID 6 (F): ----- 0.052 1.474 0.245 -0.987 ----- RESID 7 (V): -1.716 0.284 -0.029 1.187 -0.483 0.167 RESID 8 (H): 9.287 0.521 -0.710 -0.398 2.921 2.513 RESID 9 (T): -0.247 0.724 0.877 -1.446 1.905 0.482 RESID 10 (E): -8.086 0.357 -0.762 0.151 2.148 -0.463 RESID 11 (Q): -8.960 0.002 1.873 0.972 0.724 -0.591 RESID 12 (A): -0.711 -0.337 -1.312 1.848 1.331 -0.439 RESID 13 (I): -6.142 0.608 -0.708 0.242 2.567 0.588 RESID 14 (Y): -2.774 -0.117 -2.197 -0.349 0.444 1.009 RESID 15 (K): ----- -0.343 ----- 1.490 -2.344 -0.623 RESID 16 (N): -10.917 0.643 -0.204 -0.456 0.310 -0.711 RESID 17 (A): -1.440 -0.694 1.418 -0.308 -1.458 -0.960 RESID 18 (H): -7.600 0.246 -1.970 -0.710 -2.102 0.632 RESID 19 (L): 0.424 0.132 -0.923 -1.711 0.218 -0.886 RESID 20 (T): 6.851 0.331 -3.654 -3.570 -0.491 0.107 RESID 21 (T): -5.697 1.047 ----- -3.316 2.958 0.496 RESID 22 (P): ----- -0.042 -1.237 0.825 -0.040 ----- RESID 23 (N): 1.525 0.564 0.822 -2.514 3.303 0.756 RESID 24 (D): 5.135 -0.217 1.798 2.489 0.463 0.527 RESID 25 (Q): -2.367 -0.095 2.025 0.168 -0.143 0.397 RESID 26 (T): 13.361 0.180 0.298 3.808 -1.232 0.188 RESID 27 (I): 10.317 -0.266 0.535 0.517 0.142 1.317 RESID 28 (L): -1.379 -0.132 -1.304 0.140 1.128 0.360 RESID 29 (L): 4.641 -0.387 -0.973 0.538 -1.959 0.734 RESID 30 (A): 7.465 0.179 1.089 -1.121 -2.049 0.218 RESID 31 (L): 2.286 0.463 ----- 1.805 0.838 -0.420 RESID 32 (T): ----- 0.097 -1.514 -1.956 -0.232 -0.150 RESID 33 (A): 4.255 0.666 -0.933 -0.135 -0.063 -0.332 RESID 34 (D): -2.104 -0.251 0.480 -0.534 -0.205 -0.016 RESID 35 (L): -0.031 0.427 -1.745 -0.006 3.542 0.161 RESID 36 (Q): 2.627 0.072 -0.689 1.242 -0.282 0.723 RESID 37 (I): 3.149 -0.018 0.660 0.393 -1.529 0.465 RESID 38 (D): 3.974 0.222 1.098 0.491 -1.980 0.874 RESID 39 (G): 0.778 ----- -1.527 0.870 ----- 0.208 RESID 40 (C): -5.251 0.072 ----- -3.245 0.094 -0.385 RESID 41 (D): -2.850 0.055 ----- -1.051 -0.119 -0.150 RESID 42 (Q): -0.798 0.335 ----- -0.858 1.177 -0.543 RESID 43 (P): ----- 0.096 ----- 0.597 -0.120 ----- RESID 44 (G): -2.871 ----- ----- 1.697 ----- 0.102 RESID 45 (P): ----- -0.061 ----- 0.171 0.632 ----- RESID 46 (D): -0.314 0.210 -0.657 0.677 1.430 -0.020 RESID 47 (N): -1.996 0.610 -1.672 -0.740 4.086 0.221 RESID 48 (I): 4.846 1.321 ----- -3.300 1.499 0.017 RESID 49 (P): ----- 0.141 ----- -0.413 1.472 ----- RESID 50 (D): -1.000 0.064 -0.467 -1.752 -0.604 -0.705 RESID 51 (C): -2.167 -0.087 0.194 -0.397 2.390 -0.974 RESID 52 (D): -10.758 0.204 1.280 -2.671 0.073 -0.770 RESID 53 (C): 4.216 0.034 2.255 1.717 3.850 0.118 RESID 54 (T): -2.068 -0.423 -1.934 -2.401 -0.712 0.453 RESID 55 (S): -3.929 -0.418 -1.684 -0.319 1.608 -0.426 RESID 56 (G): -4.676 ----- 0.013 3.041 ----- -0.152 RESID 57 (C): 6.900 0.053 -2.240 -2.825 1.640 1.082 RESID 58 (Y): -1.446 0.707 -1.363 -0.049 3.009 0.408 RESID 59 (Y): -5.432 -0.369 -0.634 -0.596 0.932 0.225 RESID 60 (S): -0.280 0.091 -0.618 -2.575 -0.312 -0.666 RESID 61 (R): 3.411 -0.172 1.819 1.342 -0.321 0.837 RESID 62 (S): 2.260 -0.299 2.375 0.362 -2.340 0.533 RESID 63 (L): 1.414 -0.234 -0.942 0.942 -0.563 0.336 RESID 64 (D): 4.935 0.179 -0.213 -1.012 0.091 0.449 RESID 65 (R): -1.494 0.169 -1.227 -0.517 1.613 -0.246 RESID 66 (Y): -1.196 0.158 -0.319 -2.674 2.897 -0.605 RESID 67 (I): -1.337 -0.191 ----- 0.606 0.054 -0.032 RESID 68 (P): ----- -0.197 ----- 0.048 1.746 ----- RESID 69 (V): 4.832 0.087 -2.625 1.957 0.295 0.135 RESID 70 (E): 5.742 -0.514 0.460 0.149 -0.207 -0.252 RESID 71 (C): -5.227 0.207 0.389 0.924 0.219 -1.245 RESID 72 (E): -0.076 0.045 0.404 0.513 1.731 -0.067 RESID 73 (A): 0.880 0.875 0.285 -0.681 0.624 0.339 RESID 74 (H): -4.344 0.033 -0.829 0.824 2.042 0.123 RESID 75 (D): -0.684 0.175 ----- 0.229 0.995 0.016 RESID 76 (W): -0.359 0.293 ----- -1.952 0.533 0.475 RESID 77 (Y): 1.130 ----- ----- 1.759 -8.438 0.872 RESID 78 (P): ----- -0.163 ----- -0.612 -0.879 ----- RESID 79 (V): -1.208 -0.442 0.620 1.856 -0.727 -0.514 RESID 80 (E): -4.077 -0.101 -0.074 -0.453 0.012 -0.555 RESID 81 (E): -0.528 -0.256 -0.442 0.337 1.841 0.014 RESID 82 (T): -2.118 0.360 ----- -1.427 3.627 0.048 RESID 83 (Q): -1.655 0.731 ----- -0.976 2.416 -0.083 RESID 86 (P): ----- 0.289 ----- -0.270 -0.385 ----- RESID 87 (K): 2.154 -0.134 0.366 2.058 0.305 0.499 RESID 88 (H): -2.983 0.409 -1.346 -0.402 -3.580 -0.026 RESID 89 (I): 0.150 -0.170 0.854 0.774 0.787 0.220 RESID 90 (Q): -2.588 1.217 ----- 0.538 0.687 0.138 RESID 91 (Y): 2.341 0.215 0.651 0.437 -0.298 -0.078 RESID 92 (N): -2.033 0.149 -1.581 1.078 1.144 -0.085 RESID 93 (L): -0.051 0.282 2.459 0.953 0.696 -0.409 RESID 94 (L): 3.336 0.225 0.474 -0.380 0.148 1.416 RESID 95 (I): -2.218 0.615 0.272 -0.012 0.840 1.289 RESID 96 (G): 1.140 ----- -0.325 0.395 ----- 0.423 RESID 97 (E): -3.153 -0.250 -0.114 1.081 -0.199 0.133 RESID 98 (G): 2.384 ----- ----- 1.561 ----- -0.178 RESID 99 (P): ----- -0.213 ----- -0.256 -0.084 ----- RESID 100 (C): -1.929 -0.019 -1.765 1.990 -1.065 -0.229 RESID 101 (V): 1.600 0.341 ----- 0.606 -0.927 0.562 RESID 103 (G): ----- ----- 0.346 0.312 ----- ----- RESID 104 (D): -0.872 0.387 0.477 -1.355 0.168 0.245 RESID 105 (A): 2.338 -0.437 -2.411 0.468 -0.280 -0.600 RESID 106 (G): -0.955 ----- -0.402 0.675 ----- 0.782 RESID 107 (G): -6.183 ----- -0.442 1.544 ----- -0.134 RESID 108 (K): -3.931 0.121 -0.698 1.937 3.225 0.127 RESID 109 (L): -9.335 0.001 0.601 -0.165 0.668 -0.706 RESID 110 (L): -0.965 0.549 0.170 1.230 0.265 0.296 RESID 111 (C): -1.236 0.387 1.183 0.767 1.457 -0.171 RESID 112 (R): -3.917 0.032 -0.683 1.167 0.589 -0.288 RESID 113 (H): 7.435 -0.226 -0.239 2.361 0.194 3.338 RESID 114 (G): 2.894 ----- -3.542 0.567 ----- 0.303 RESID 115 (V): -0.403 0.452 -2.877 -2.082 0.189 -0.083 RESID 116 (I): -1.226 -0.080 0.442 1.303 1.013 -0.466 RESID 117 (G): -2.232 ----- 0.289 0.396 ----- 0.414 RESID 118 (I): -6.050 0.395 1.015 0.307 1.319 -0.561 RESID 119 (I): 0.569 -0.374 0.836 1.257 2.657 1.151 RESID 120 (T): -0.690 0.058 -2.475 0.040 -0.143 0.770 RESID 121 (A): 0.912 -0.598 -1.571 1.241 0.613 0.220 RESID 122 (G): -5.010 ----- -0.980 0.540 ----- -0.289 RESID 123 (G): -1.184 ----- 2.129 0.177 ----- -0.654 RESID 124 (D): -0.762 -0.007 -0.794 1.554 -0.430 0.856 RESID 125 (G): -9.563 ----- 1.495 -0.156 ----- -0.261 RESID 126 (H): 0.411 0.016 -1.189 0.105 -0.550 0.541 RESID 127 (V): -4.850 -0.255 -3.184 -0.096 0.139 0.887 RESID 128 (A): -3.415 -0.293 -0.560 -0.152 -0.178 -0.456 RESID 129 (F): 2.912 0.039 2.488 -1.288 -0.837 1.476 RESID 130 (T): 4.042 -0.074 -1.352 1.886 0.866 0.016 RESID 131 (D): -1.381 -0.196 -1.202 -2.225 0.220 0.390 RESID 132 (L): -4.581 -0.123 1.991 -0.658 0.504 0.116 RESID 133 (R): -0.551 -0.213 1.996 0.856 -0.959 1.115 RESID 134 (P): ----- -0.055 0.303 0.870 1.078 ----- RESID 135 (Y): -5.009 -0.146 0.313 -1.783 -0.585 -1.129 RESID 136 (N): 0.468 -0.225 -0.243 1.448 -1.769 -0.591 RESID 137 (I): 3.978 -0.049 -0.258 0.539 3.488 -0.675 RESID 138 (K): 3.613 -0.149 -0.455 -2.311 0.718 -0.088 RESID 139 (A): 4.177 0.027 1.535 -0.194 0.161 -0.069 RESID 140 (T): -1.731 -0.240 1.367 0.108 -1.278 0.322 RESID 141 (S): 0.604 -0.311 -0.749 0.674 -0.252 -0.215 DATA CS_STAT_INFO N RMS: 4.195 ppm Count: 123 Average Difference: 0.465 +/- 4.186 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 149 Average Difference: -0.038 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 113 Average Difference: 0.183 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.383 ppm Count: 137 Average Difference: -0.084 +/- 1.385 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 124 Average Difference: -0.364 +/- 1.653 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 125 Average Difference: -0.116 +/- 0.676 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.360 4.360 4.521 -0.161 RESID 2 (P): C 178.185 178.185 176.383 1.802 RESID 2 (P): CA 65.722 65.722 63.636 2.086 RESID 2 (P): CB 33.078 33.078 32.693 0.385 RESID 3 (S): N 112.403 112.403 114.813 -2.410 RESID 3 (S): HA 3.136 3.136 4.533 -1.397 RESID 3 (S): C 172.101 172.101 172.630 -0.529 RESID 3 (S): CA 57.421 57.421 58.233 -0.812 RESID 3 (S): CB 62.812 62.812 64.667 -1.855 RESID 3 (S): H 8.494 8.494 7.627 0.867 RESID 4 (D): N 119.024 119.024 123.594 -4.570 RESID 4 (D): HA 4.438 4.438 4.922 -0.484 RESID 4 (D): C 177.371 177.371 174.826 2.545 RESID 4 (D): CA 54.800 54.800 54.285 0.515 RESID 4 (D): CB 41.495 41.495 42.765 -1.270 RESID 4 (D): H 6.841 6.841 8.245 -1.405 RESID 5 (L): N 129.426 129.426 122.332 7.094 RESID 5 (L): HA 4.526 4.526 4.357 0.169 RESID 5 (L): C 176.246 176.246 176.389 -0.143 RESID 5 (L): CA 54.010 54.010 54.771 -0.761 RESID 5 (L): CB 40.690 40.690 42.162 -1.472 RESID 5 (L): H 8.781 8.781 8.352 0.429 RESID 6 (F): HA 4.842 4.842 4.595 0.247 RESID 6 (F): C 174.584 174.584 175.891 -1.307 RESID 6 (F): CA 56.782 56.782 56.403 0.379 RESID 6 (F): CB 39.576 39.576 39.330 0.246 RESID 7 (V): N 118.923 118.923 119.165 -0.242 RESID 7 (V): HA 4.528 4.528 3.965 0.563 RESID 7 (V): C 173.989 173.989 174.380 -0.391 RESID 7 (V): CA 61.571 61.571 61.101 0.470 RESID 7 (V): CB 34.826 34.826 32.872 1.954 RESID 7 (V): H 8.586 8.586 8.475 0.111 RESID 8 (H): N 132.990 132.990 124.226 8.764 RESID 8 (H): HA 5.997 5.997 5.308 0.689 RESID 8 (H): C 174.184 174.184 175.130 -0.946 RESID 8 (H): CA 53.113 53.113 54.240 -1.127 RESID 8 (H): CB 33.889 33.889 33.024 0.865 RESID 8 (H): H 10.809 10.809 8.149 2.660 RESID 9 (T): N 118.112 118.112 115.634 2.478 RESID 9 (T): HA 5.343 5.343 5.103 0.240 RESID 9 (T): C 175.788 175.788 174.987 0.801 RESID 9 (T): CA 59.768 59.768 59.908 -0.140 RESID 9 (T): CB 70.673 70.673 70.386 0.287 RESID 9 (T): H 9.512 9.512 8.909 0.603 RESID 10 (E): N 117.927 117.927 126.562 -8.635 RESID 10 (E): HA 4.096 4.096 3.756 0.340 RESID 10 (E): C 176.321 176.321 176.224 0.097 RESID 10 (E): CA 59.900 59.900 59.607 0.293 RESID 10 (E): CB 29.983 29.983 27.785 2.198 RESID 10 (E): H 8.812 8.812 9.273 -0.461 RESID 11 (Q): N 110.877 110.877 119.581 -8.704 RESID 11 (Q): HA 4.621 4.621 4.799 -0.178 RESID 11 (Q): C 175.391 175.391 173.751 1.640 RESID 11 (Q): CA 56.071 56.071 55.278 0.793 RESID 11 (Q): CB 31.963 31.963 31.736 0.227 RESID 11 (Q): H 7.797 7.797 8.306 -0.509 RESID 12 (A): N 122.143 122.143 123.007 -0.864 RESID 12 (A): HA 5.049 5.049 5.365 -0.316 RESID 12 (A): C 174.293 174.293 175.779 -1.486 RESID 12 (A): CA 51.943 51.943 50.050 1.893 RESID 12 (A): CB 23.177 23.177 21.568 1.609 RESID 12 (A): H 7.814 7.814 8.263 -0.449 RESID 13 (I): N 119.589 119.589 126.571 -6.982 RESID 13 (I): HA 5.399 5.399 4.790 0.609 RESID 13 (I): C 174.295 174.295 175.186 -0.891 RESID 13 (I): CA 60.102 60.102 60.158 -0.056 RESID 13 (I): CB 41.080 41.080 38.083 2.997 RESID 13 (I): H 9.206 9.206 8.255 0.951 RESID 14 (Y): N 127.337 127.337 130.022 -2.685 RESID 14 (Y): HA 4.853 4.853 5.111 -0.258 RESID 14 (Y): C 172.793 172.793 175.155 -2.362 RESID 14 (Y): CA 56.784 56.784 57.363 -0.579 RESID 14 (Y): CB 39.797 39.797 39.589 0.208 RESID 14 (Y): H 9.794 9.794 8.844 0.950 RESID 15 (K): HA 4.372 4.372 4.746 -0.374 RESID 15 (K): CA 55.924 55.924 54.494 1.430 RESID 15 (K): CB 33.563 33.563 36.230 -2.667 RESID 15 (K): H 7.550 7.550 8.057 -0.507 RESID 16 (N): N 107.943 107.943 120.716 -12.773 RESID 16 (N): HA 5.098 5.098 4.325 0.773 RESID 16 (N): C 176.475 176.475 176.630 -0.155 RESID 16 (N): CA 54.072 54.072 53.294 0.778 RESID 16 (N): CB 38.619 38.619 37.155 1.464 RESID 16 (N): H 8.156 8.156 8.682 -0.526 RESID 17 (A): N 127.319 127.319 127.269 0.050 RESID 17 (A): HA 3.608 3.608 4.042 -0.434 RESID 17 (A): C 180.081 180.081 178.218 1.863 RESID 17 (A): CA 54.282 54.282 54.313 -0.031 RESID 17 (A): CB 17.646 17.646 18.831 -1.185 RESID 17 (A): H 7.573 7.573 8.240 -0.667 RESID 18 (H): N 108.625 108.625 112.168 -3.543 RESID 18 (H): HA 4.504 4.504 4.494 0.010 RESID 18 (H): C 174.182 174.182 175.757 -1.575 RESID 18 (H): CA 57.782 57.782 56.807 0.975 RESID 18 (H): CB 26.798 26.798 29.869 -3.071 RESID 18 (H): H 8.118 8.118 7.750 0.368 RESID 19 (L): N 117.682 117.682 120.756 -3.074 RESID 19 (L): HA 4.444 4.444 4.723 -0.279 RESID 19 (L): C 175.795 175.795 176.396 -0.601 RESID 19 (L): CA 53.309 53.309 55.036 -1.727 RESID 19 (L): CB 42.366 42.366 43.315 -0.949 RESID 19 (L): H 6.677 6.677 7.703 -1.026 RESID 20 (T): N 116.187 116.187 109.816 6.371 RESID 20 (T): HA 4.700 4.700 4.381 0.319 RESID 20 (T): C 171.105 171.105 174.496 -3.391 RESID 20 (T): CA 58.570 58.570 62.467 -3.897 RESID 20 (T): CB 69.724 69.724 70.308 -0.584 RESID 20 (T): H 7.399 7.399 7.262 0.137 RESID 21 (T): N 114.194 114.194 120.681 -6.487 RESID 21 (T): HA 5.124 5.124 4.027 1.097 RESID 21 (T): CA 58.991 58.991 62.488 -3.497 RESID 21 (T): CB 71.564 71.564 68.747 2.817 RESID 21 (T): H 8.410 8.410 7.642 0.768 RESID 22 (P): HA 4.432 4.432 4.503 -0.071 RESID 22 (P): C 175.895 175.895 176.869 -0.974 RESID 22 (P): CA 63.390 63.390 62.665 0.725 RESID 22 (P): CB 32.203 32.203 32.004 0.199 RESID 23 (N): N 119.233 119.233 117.322 1.911 RESID 23 (N): HA 5.032 5.032 4.514 0.518 RESID 23 (N): C 175.963 175.963 175.775 0.188 RESID 23 (N): CA 52.452 52.452 53.708 -1.256 RESID 23 (N): CB 41.420 41.420 38.809 2.611 RESID 23 (N): H 9.227 9.227 8.417 0.810 RESID 24 (D): N 119.074 119.074 118.178 0.896 RESID 24 (D): HA 4.417 4.417 4.678 -0.261 RESID 24 (D): C 176.983 176.983 176.026 0.957 RESID 24 (D): CA 56.942 56.942 54.552 2.390 RESID 24 (D): CB 40.266 40.266 40.811 -0.545 RESID 24 (D): H 8.649 8.649 8.589 0.060 RESID 25 (Q): N 116.580 116.580 117.264 -0.684 RESID 25 (Q): HA 4.425 4.425 4.436 -0.011 RESID 25 (Q): C 177.373 177.373 176.508 0.865 RESID 25 (Q): CA 55.419 55.419 55.959 -0.540 RESID 25 (Q): CB 28.933 28.933 29.097 -0.164 RESID 25 (Q): H 9.028 9.028 8.191 0.837 RESID 26 (T): N 122.196 122.196 111.323 10.873 RESID 26 (T): HA 4.779 4.779 4.245 0.534 RESID 26 (T): C 174.583 174.583 174.337 0.246 RESID 26 (T): CA 65.218 65.218 63.232 1.986 RESID 26 (T): CB 68.963 68.963 69.683 -0.720 RESID 26 (T): H 7.692 7.692 7.472 0.220 RESID 27 (I): N 129.367 129.367 118.790 10.577 RESID 27 (I): HA 4.112 4.112 4.272 -0.160 RESID 27 (I): C 175.734 175.734 175.162 0.572 RESID 27 (I): CA 62.558 62.558 61.815 0.743 RESID 27 (I): CB 40.357 40.357 39.688 0.669 RESID 27 (I): H 9.785 9.785 8.399 1.386 RESID 28 (L): N 120.773 120.773 121.690 -0.917 RESID 28 (L): HA 4.506 4.506 4.657 -0.151 RESID 28 (L): C 173.083 173.083 174.467 -1.384 RESID 28 (L): CA 55.337 55.337 54.168 1.169 RESID 28 (L): CB 45.942 45.942 44.709 1.233 RESID 28 (L): H 7.814 7.814 7.584 0.230 RESID 29 (L): N 128.285 128.285 121.464 6.821 RESID 29 (L): HA 4.798 4.798 5.413 -0.615 RESID 29 (L): C 174.589 174.589 175.405 -0.816 RESID 29 (L): CA 54.133 54.133 53.776 0.357 RESID 29 (L): CB 43.909 43.909 46.362 -2.453 RESID 29 (L): H 8.653 8.653 8.131 0.522 RESID 30 (A): N 132.532 132.532 125.203 7.329 RESID 30 (A): HA 4.995 4.995 4.905 0.090 RESID 30 (A): C 177.994 177.994 177.561 0.433 RESID 30 (A): CA 49.621 49.621 50.629 -1.008 RESID 30 (A): CB 18.022 18.022 20.468 -2.446 RESID 30 (A): H 9.179 9.179 8.480 0.699 RESID 31 (L): N 126.651 126.651 125.272 1.379 RESID 31 (L): HA 4.619 4.619 4.199 0.420 RESID 31 (L): CA 59.032 59.032 57.093 1.939 RESID 31 (L): CB 41.356 41.356 40.336 1.020 RESID 31 (L): H 8.828 8.828 9.057 -0.229 RESID 32 (T): HA 4.283 4.283 3.902 0.381 RESID 32 (T): C 173.341 173.341 175.191 -1.850 RESID 32 (T): CA 63.443 63.443 64.439 -0.996 RESID 32 (T): CB 68.639 68.639 68.791 -0.152 RESID 32 (T): H 8.105 8.105 8.062 0.043 RESID 33 (A): N 122.960 122.960 121.380 1.580 RESID 33 (A): HA 5.301 5.301 4.356 0.945 RESID 33 (A): C 175.467 175.467 176.208 -0.741 RESID 33 (A): CA 50.782 50.782 50.851 -0.069 RESID 33 (A): CB 20.256 20.256 20.359 -0.103 RESID 33 (A): H 7.328 7.328 7.719 -0.391 RESID 34 (D): N 115.713 115.713 117.432 -1.719 RESID 34 (D): HA 4.194 4.194 4.189 0.005 RESID 34 (D): C 175.750 175.750 174.692 1.058 RESID 34 (D): CA 55.269 55.269 55.387 -0.118 RESID 34 (D): CB 40.525 40.525 39.833 0.692 RESID 34 (D): H 7.927 7.927 7.874 0.053 RESID 35 (L): N 119.485 119.485 118.084 1.401 RESID 35 (L): HA 5.102 5.102 4.664 0.438 RESID 35 (L): C 173.060 173.060 174.640 -1.580 RESID 35 (L): CA 54.268 54.268 53.744 0.524 RESID 35 (L): CB 47.326 47.326 44.673 2.653 RESID 35 (L): H 7.820 7.820 7.132 0.688 RESID 36 (Q): N 127.748 127.748 122.050 5.698 RESID 36 (Q): HA 4.790 4.790 4.748 0.042 RESID 36 (Q): C 173.161 173.161 174.469 -1.308 RESID 36 (Q): CA 55.286 55.286 54.467 0.819 RESID 36 (Q): CB 32.594 32.594 32.925 -0.331 RESID 36 (Q): H 9.050 9.050 8.321 0.729 RESID 37 (I): N 125.606 125.606 120.715 4.891 RESID 37 (I): HA 4.807 4.807 4.743 0.064 RESID 37 (I): C 174.921 174.921 174.438 0.483 RESID 37 (I): CA 59.869 59.869 59.673 0.196 RESID 37 (I): CB 39.750 39.750 41.283 -1.533 RESID 37 (I): H 8.828 8.828 7.950 0.878 RESID 38 (D): N 128.163 128.163 124.266 3.897 RESID 38 (D): HA 5.259 5.259 4.953 0.306 RESID 38 (D): C 176.122 176.122 175.212 0.910 RESID 38 (D): CA 52.316 52.316 51.986 0.330 RESID 38 (D): CB 43.251 43.251 44.628 -1.377 RESID 38 (D): H 9.226 9.226 8.139 1.087 RESID 39 (G): N 107.273 107.273 107.339 -0.066 RESID 39 (G): C 171.808 171.808 173.147 -1.339 RESID 39 (G): CA 45.108 45.108 44.244 0.864 RESID 39 (G): H 8.682 8.682 8.486 0.196 RESID 40 (C): N 114.602 114.602 118.378 -3.776 RESID 40 (C): HA 4.832 4.832 4.537 0.295 RESID 40 (C): CA 55.517 55.517 58.817 -3.300 RESID 40 (C): CB 30.872 30.872 30.898 -0.026 RESID 40 (C): H 7.784 7.784 8.049 -0.265 RESID 41 (D): N 121.388 121.388 121.488 -0.100 RESID 41 (D): HA 4.618 4.618 4.732 -0.114 RESID 41 (D): CA 54.808 54.808 54.425 0.383 RESID 41 (D): CB 41.299 41.299 41.222 0.077 RESID 41 (D): H 8.496 8.496 8.390 0.106 RESID 42 (Q): N 118.506 118.506 119.817 -1.311 RESID 42 (Q): HA 4.900 4.900 4.612 0.288 RESID 42 (Q): CA 52.529 52.529 53.574 -1.045 RESID 42 (Q): CB 30.580 30.580 28.443 2.137 RESID 42 (Q): H 7.592 7.592 7.712 -0.120 RESID 43 (P): HA 4.438 4.438 4.390 0.048 RESID 43 (P): CA 63.283 63.283 62.607 0.676 RESID 43 (P): CB 32.178 32.178 32.504 -0.326 RESID 44 (G): N 109.062 109.062 105.811 3.251 RESID 44 (G): CA 45.265 45.265 44.813 0.452 RESID 44 (G): H 8.249 8.249 8.304 -0.055 RESID 45 (P): HA 4.535 4.535 4.428 0.107 RESID 45 (P): CA 63.511 63.511 62.709 0.802 RESID 45 (P): CB 33.193 33.193 31.078 2.115 RESID 46 (D): N 121.254 121.254 124.344 -3.090 RESID 46 (D): HA 4.784 4.784 4.710 0.074 RESID 46 (D): C 174.555 174.555 174.530 0.025 RESID 46 (D): CA 55.268 55.268 54.366 0.902 RESID 46 (D): CB 43.360 43.360 43.380 -0.020 RESID 46 (D): H 8.533 8.533 8.064 0.469 RESID 47 (N): N 118.452 118.452 121.295 -2.843 RESID 47 (N): HA 4.912 4.912 4.843 0.069 RESID 47 (N): C 172.394 172.394 174.812 -2.418 RESID 47 (N): CA 52.877 52.877 52.479 0.398 RESID 47 (N): CB 42.185 42.185 39.292 2.893 RESID 47 (N): H 8.668 8.668 8.468 0.200 RESID 48 (I): N 126.910 126.910 125.376 1.534 RESID 48 (I): HA 5.269 5.269 3.973 1.296 RESID 48 (I): CA 57.457 57.457 60.875 -3.418 RESID 48 (I): CB 39.411 39.411 37.514 1.897 RESID 48 (I): H 8.377 8.377 8.268 0.109 RESID 49 (P): HA 4.571 4.571 4.433 0.138 RESID 49 (P): CA 62.019 62.019 62.451 -0.432 RESID 49 (P): CB 34.068 34.068 32.708 1.360 RESID 50 (D): N 117.512 117.512 117.079 0.433 RESID 50 (D): HA 4.847 4.847 4.965 -0.118 RESID 50 (D): C 175.105 175.105 175.224 -0.119 RESID 50 (D): CA 52.186 52.186 54.455 -2.269 RESID 50 (D): CB 40.206 40.206 41.142 -0.936 RESID 50 (D): H 7.928 7.928 8.536 -0.608 RESID 51 (C): N 117.841 117.841 120.713 -2.872 RESID 51 (C): HA 4.645 4.645 4.595 0.050 RESID 51 (C): C 173.952 173.952 173.456 0.496 RESID 51 (C): CA 57.079 57.079 59.364 -2.285 RESID 51 (C): CB 31.834 31.834 29.314 2.520 RESID 51 (C): H 6.998 6.998 8.506 -1.508 RESID 52 (D): N 113.831 113.831 122.367 -8.536 RESID 52 (D): HA 4.790 4.790 4.343 0.447 RESID 52 (D): C 177.522 177.522 174.936 2.586 RESID 52 (D): CA 52.266 52.266 54.773 -2.507 RESID 52 (D): CB 41.108 41.108 39.154 1.954 RESID 52 (D): H 7.839 7.839 8.500 -0.661 RESID 53 (C): N 120.924 120.924 121.310 -0.386 RESID 53 (C): HA 4.176 4.176 4.454 -0.278 RESID 53 (C): C 177.320 177.320 175.615 1.705 RESID 53 (C): CA 62.456 62.456 58.546 3.910 RESID 53 (C): CB 31.077 31.077 29.275 1.802 RESID 53 (C): H 8.180 8.180 8.121 0.059 RESID 54 (T): N 108.381 108.381 111.701 -3.320 RESID 54 (T): HA 4.168 4.168 4.332 -0.164 RESID 54 (T): C 172.044 172.044 174.910 -2.866 RESID 54 (T): CA 60.645 60.645 64.046 -3.401 RESID 54 (T): CB 69.425 69.425 69.422 0.003 RESID 54 (T): H 8.728 8.728 8.145 0.583 RESID 55 (S): N 114.465 114.465 118.281 -3.816 RESID 55 (S): HA 4.906 4.906 4.942 -0.036 RESID 55 (S): C 172.897 172.897 174.601 -1.704 RESID 55 (S): CA 56.279 56.279 56.846 -0.567 RESID 55 (S): CB 66.156 66.156 63.467 2.689 RESID 55 (S): H 7.433 7.433 7.926 -0.493 RESID 56 (G): N 106.492 106.492 113.805 -7.313 RESID 56 (G): C 172.400 172.400 172.202 0.198 RESID 56 (G): CA 46.778 46.778 44.337 2.441 RESID 56 (G): H 8.431 8.431 8.377 0.054 RESID 57 (C): N 123.907 123.907 117.366 6.541 RESID 57 (C): HA 5.755 5.755 5.713 0.042 RESID 57 (C): C 171.012 171.012 173.185 -2.173 RESID 57 (C): CA 54.317 54.317 56.787 -2.470 RESID 57 (C): CB 32.040 32.040 30.723 1.317 RESID 57 (C): H 9.782 9.782 8.685 1.097 RESID 58 (Y): N 121.251 121.251 122.179 -0.928 RESID 58 (Y): HA 6.413 6.413 5.634 0.779 RESID 58 (Y): C 172.177 172.177 173.551 -1.374 RESID 58 (Y): CA 54.179 54.179 54.192 -0.013 RESID 58 (Y): CB 44.751 44.751 41.778 2.973 RESID 58 (Y): H 9.324 9.324 8.916 0.408 RESID 59 (Y): N 119.921 119.921 125.965 -6.044 RESID 59 (Y): HA 3.155 3.155 3.579 -0.424 RESID 59 (Y): C 173.490 173.490 174.255 -0.765 RESID 59 (Y): CA 56.439 56.439 56.930 -0.491 RESID 59 (Y): CB 38.280 38.280 37.347 0.933 RESID 59 (Y): H 7.851 7.851 7.655 0.196 RESID 60 (S): N 122.333 122.333 121.971 0.362 RESID 60 (S): HA 4.286 4.286 4.191 0.095 RESID 60 (S): C 174.282 174.282 175.159 -0.877 RESID 60 (S): CA 54.201 54.201 56.777 -2.576 RESID 60 (S): CB 63.429 63.429 63.887 -0.458 RESID 60 (S): H 7.184 7.184 7.967 -0.783 RESID 61 (R): N 131.876 131.876 128.568 3.308 RESID 61 (R): HA 3.755 3.755 3.906 -0.151 RESID 61 (R): C 179.454 179.454 177.600 1.854 RESID 61 (R): CA 58.733 58.733 57.866 0.867 RESID 61 (R): CB 29.216 29.216 29.394 -0.178 RESID 61 (R): H 9.058 9.058 8.716 0.342 RESID 62 (S): N 115.806 115.806 113.325 2.481 RESID 62 (S): HA 4.021 4.021 4.267 -0.246 RESID 62 (S): C 177.405 177.405 175.092 2.313 RESID 62 (S): CA 60.787 60.787 60.611 0.176 RESID 62 (S): CB 60.994 60.994 63.256 -2.262 RESID 62 (S): H 8.933 8.933 8.245 0.688 RESID 63 (L): N 120.142 120.142 119.404 0.738 RESID 63 (L): HA 4.315 4.315 4.539 -0.224 RESID 63 (L): C 175.462 175.462 176.113 -0.651 RESID 63 (L): CA 54.589 54.589 53.796 0.793 RESID 63 (L): CB 41.583 41.583 42.292 -0.709 RESID 63 (L): H 7.372 7.372 7.067 0.305 RESID 64 (D): N 124.723 124.723 118.628 6.095 RESID 64 (D): HA 4.308 4.308 4.089 0.219 RESID 64 (D): C 174.405 174.405 174.614 -0.209 RESID 64 (D): CA 54.269 54.269 55.153 -0.884 RESID 64 (D): CB 39.892 39.892 40.073 -0.181 RESID 64 (D): H 8.122 8.122 7.591 0.531 RESID 65 (R): N 111.932 111.932 113.534 -1.602 RESID 65 (R): HA 4.648 4.648 4.607 0.041 RESID 65 (R): C 172.842 172.842 174.077 -1.235 RESID 65 (R): CA 54.327 54.327 54.832 -0.505 RESID 65 (R): CB 33.013 33.013 31.616 1.397 RESID 65 (R): H 7.434 7.434 7.676 -0.242 RESID 66 (Y): N 121.286 121.286 122.263 -0.977 RESID 66 (Y): HA 4.821 4.821 4.749 0.072 RESID 66 (Y): C 176.123 176.123 176.398 -0.275 RESID 66 (Y): CA 56.752 56.752 59.416 -2.664 RESID 66 (Y): CB 41.877 41.877 39.209 2.668 RESID 66 (Y): H 8.068 8.068 8.706 -0.638 RESID 67 (I): N 119.080 119.080 119.997 -0.917 RESID 67 (I): HA 4.620 4.620 4.833 -0.213 RESID 67 (I): CA 57.840 57.840 57.198 0.642 RESID 67 (I): CB 41.191 41.191 41.488 -0.297 RESID 67 (I): H 8.640 8.640 8.666 -0.026 RESID 68 (P): HA 4.772 4.772 5.000 -0.228 RESID 68 (P): CA 62.709 62.709 62.752 -0.043 RESID 68 (P): CB 32.923 32.923 31.768 1.155 RESID 69 (V): N 120.668 120.668 119.567 1.101 RESID 69 (V): HA 4.764 4.764 4.681 0.083 RESID 69 (V): C 171.299 171.299 174.096 -2.797 RESID 69 (V): CA 60.758 60.758 58.990 1.768 RESID 69 (V): CB 36.158 36.158 36.011 0.147 RESID 69 (V): H 8.866 8.866 8.693 0.173 RESID 70 (E): N 127.352 127.352 121.573 5.779 RESID 70 (E): HA 4.694 4.694 4.934 -0.240 RESID 70 (E): C 176.084 176.084 175.643 0.441 RESID 70 (E): CA 55.438 55.438 55.352 0.086 RESID 70 (E): CB 31.941 31.941 30.819 1.122 RESID 70 (E): H 8.303 8.303 8.515 -0.212 RESID 71 (C): N 118.985 118.985 122.895 -3.910 RESID 71 (C): HA 5.283 5.283 5.437 -0.154 RESID 71 (C): C 173.987 173.987 173.391 0.596 RESID 71 (C): CA 56.927 56.927 55.409 1.518 RESID 71 (C): CB 32.056 32.056 32.119 -0.063 RESID 71 (C): H 8.044 8.044 9.014 -0.970 RESID 72 (E): N 119.188 119.188 118.045 1.143 RESID 72 (E): HA 4.550 4.550 4.484 0.066 RESID 72 (E): C 175.540 175.540 174.970 0.570 RESID 72 (E): CA 54.422 54.422 54.222 0.200 RESID 72 (E): CB 32.723 32.723 31.304 1.419 RESID 72 (E): H 8.651 8.651 8.715 -0.064 RESID 73 (A): N 128.127 128.127 127.421 0.706 RESID 73 (A): HA 4.894 4.894 4.557 0.337 RESID 73 (A): C 177.065 177.065 176.604 0.461 RESID 73 (A): CA 51.934 51.934 51.160 0.773 RESID 73 (A): CB 19.744 19.744 19.357 0.387 RESID 73 (A): H 8.825 8.825 8.431 0.394 RESID 74 (H): N 120.049 120.049 124.752 -4.703 RESID 74 (H): HA 4.730 4.730 4.646 0.084 RESID 74 (H): C 173.973 173.973 175.665 -1.692 RESID 74 (H): CA 54.940 54.940 55.100 -0.161 RESID 74 (H): CB 32.641 32.641 31.504 1.137 RESID 74 (H): H 8.813 8.813 8.935 -0.122 RESID 75 (D): N 125.469 125.469 124.455 1.014 RESID 75 (D): HA 4.619 4.619 4.516 0.103 RESID 75 (D): CA 57.576 57.576 57.151 0.425 RESID 75 (D): CB 42.215 42.215 41.277 0.938 RESID 75 (D): H 8.951 8.951 8.892 0.059 RESID 76 (W): N 113.768 113.768 114.183 -0.415 RESID 76 (W): HA 5.455 5.455 5.213 0.242 RESID 76 (W): CA 54.833 54.833 56.691 -1.859 RESID 76 (W): CB 31.701 31.701 30.852 0.849 RESID 76 (W): H 7.574 7.574 7.151 0.423 RESID 77 (Y): N 122.650 122.650 121.251 1.399 RESID 77 (Y): CA 57.248 57.248 55.345 1.903 RESID 77 (Y): CB 33.700 33.700 41.705 -8.005 RESID 77 (Y): H 8.981 8.981 8.275 0.706 RESID 78 (P): HA 4.493 4.493 4.694 -0.201 RESID 78 (P): CA 62.242 62.242 62.843 -0.601 RESID 78 (P): CB 31.237 31.237 32.105 -0.868 RESID 79 (V): N 123.871 123.871 124.771 -0.900 RESID 79 (V): HA 3.953 3.953 4.444 -0.491 RESID 79 (V): C 174.991 174.991 174.493 0.498 RESID 79 (V): CA 61.545 61.545 59.954 1.591 RESID 79 (V): CB 33.090 33.090 33.372 -0.282 RESID 79 (V): H 8.512 8.512 9.041 -0.529 RESID 80 (E): N 124.050 124.050 130.316 -6.266 RESID 80 (E): HA 4.072 4.072 4.272 -0.200 RESID 80 (E): C 175.607 175.607 175.252 0.355 RESID 80 (E): CA 56.291 56.291 55.303 0.988 RESID 80 (E): CB 30.272 30.272 27.833 2.439 RESID 80 (E): H 8.068 8.068 8.950 -0.882 RESID 81 (E): N 120.701 120.701 122.330 -1.629 RESID 81 (E): HA 4.194 4.194 3.962 0.232 RESID 81 (E): C 175.817 175.817 175.229 0.588 RESID 81 (E): CA 57.390 57.390 57.619 -0.229 RESID 81 (E): CB 30.713 30.713 28.691 2.022 RESID 81 (E): H 8.751 8.751 8.684 0.067 RESID 82 (T): N 115.162 115.162 119.007 -3.845 RESID 82 (T): HA 4.688 4.688 4.496 0.192 RESID 82 (T): CA 60.041 60.041 62.132 -2.091 RESID 82 (T): CB 73.866 73.866 70.052 3.814 RESID 82 (T): H 8.631 8.631 8.684 -0.053 RESID 83 (Q): N 116.650 116.650 122.321 -5.671 RESID 83 (Q): HA 4.629 4.629 4.032 0.597 RESID 83 (Q): CA 57.643 57.643 58.599 -0.956 RESID 83 (Q): CB 30.537 30.537 27.846 2.691 RESID 83 (Q): H 8.714 8.714 8.808 -0.094 RESID 86 (P): HA 4.779 4.779 4.481 0.298 RESID 86 (P): CA 62.018 62.018 62.419 -0.401 RESID 86 (P): CB 32.818 32.818 32.520 0.298 RESID 87 (K): N 123.136 123.136 120.646 2.490 RESID 87 (K): HA 4.545 4.545 4.412 0.133 RESID 87 (K): C 176.411 176.411 176.425 -0.014 RESID 87 (K): CA 57.800 57.800 57.946 -0.146 RESID 87 (K): CB 32.322 32.322 32.102 0.220 RESID 87 (K): H 8.936 8.936 8.328 0.608 RESID 88 (H): N 119.788 119.788 121.532 -1.744 RESID 88 (H): HA 4.973 4.973 4.607 0.366 RESID 88 (H): C 171.431 171.431 172.993 -1.562 RESID 88 (H): CA 55.171 55.171 55.914 -0.743 RESID 88 (H): CB 29.695 29.695 33.380 -3.685 RESID 88 (H): H 8.490 8.490 8.576 -0.086 RESID 89 (I): N 120.371 120.371 120.719 -0.348 RESID 89 (I): HA 4.453 4.453 4.702 -0.249 RESID 89 (I): C 176.167 176.167 175.103 1.064 RESID 89 (I): CA 60.066 60.066 58.936 1.130 RESID 89 (I): CB 38.855 38.855 38.602 0.253 RESID 89 (I): H 8.417 8.417 8.270 0.147 RESID 90 (Q): N 122.913 122.913 123.056 -0.143 RESID 90 (Q): HA 5.313 5.313 4.200 1.113 RESID 90 (Q): CA 54.194 54.194 54.011 0.183 RESID 90 (Q): CB 32.780 32.780 31.938 0.842 RESID 90 (Q): H 8.286 8.286 8.423 -0.137 RESID 91 (Y): N 117.779 117.779 116.468 1.311 RESID 91 (Y): HA 5.394 5.394 5.153 0.241 RESID 91 (Y): C 175.762 175.762 175.339 0.423 RESID 91 (Y): CA 56.672 56.672 56.546 0.126 RESID 91 (Y): CB 41.701 41.701 41.662 0.039 RESID 91 (Y): H 8.086 8.086 8.270 -0.184 RESID 92 (N): N 113.182 113.182 116.675 -3.493 RESID 92 (N): HA 4.558 4.558 4.408 0.150 RESID 92 (N): C 172.369 172.369 173.708 -1.339 RESID 92 (N): CA 55.522 55.522 54.370 1.152 RESID 92 (N): CB 37.732 37.732 36.588 1.144 RESID 92 (N): H 8.529 8.529 8.726 -0.197 RESID 93 (L): N 117.359 117.359 119.039 -1.680 RESID 93 (L): HA 5.455 5.455 5.410 0.045 RESID 93 (L): C 177.709 177.709 175.355 2.354 RESID 93 (L): CA 54.341 54.341 53.766 0.575 RESID 93 (L): CB 47.006 47.006 45.747 1.259 RESID 93 (L): H 7.846 7.846 8.176 -0.330 RESID 94 (L): N 123.298 123.298 121.366 1.932 RESID 94 (L): HA 5.014 5.014 5.536 -0.522 RESID 94 (L): C 175.771 175.771 176.476 -0.705 RESID 94 (L): CA 53.889 53.889 52.714 1.175 RESID 94 (L): CB 44.784 44.784 45.780 -0.996 RESID 94 (L): H 9.155 9.155 9.046 0.109 RESID 95 (I): N 121.585 121.585 119.810 1.775 RESID 95 (I): HA 5.166 5.166 4.529 0.637 RESID 95 (I): C 175.885 175.885 174.439 1.446 RESID 95 (I): CA 59.795 59.795 60.254 -0.459 RESID 95 (I): CB 39.820 39.820 41.974 -2.154 RESID 95 (I): H 8.920 8.920 8.213 0.707 RESID 96 (G): N 115.891 115.891 113.094 2.797 RESID 96 (G): C 171.937 171.937 172.086 -0.149 RESID 96 (G): CA 44.865 44.865 44.788 0.077 RESID 96 (G): H 9.223 9.223 8.650 0.573 RESID 97 (E): N 119.340 119.340 122.532 -3.192 RESID 97 (E): HA 4.831 4.831 4.861 -0.030 RESID 97 (E): C 175.567 175.567 175.945 -0.378 RESID 97 (E): CA 55.736 55.736 55.295 0.441 RESID 97 (E): CB 31.009 31.009 30.211 0.798 RESID 97 (E): H 8.197 8.197 8.627 -0.430 RESID 98 (G): N 113.912 113.912 113.155 0.757 RESID 98 (G): CA 45.089 45.089 43.464 1.625 RESID 98 (G): H 7.767 7.767 7.533 0.234 RESID 99 (P): HA 4.347 4.347 4.523 -0.176 RESID 99 (P): CA 62.396 62.396 62.669 -0.273 RESID 99 (P): CB 32.558 32.558 33.213 -0.655 RESID 100 (C): N 122.972 122.972 117.324 5.648 RESID 100 (C): HA 4.567 4.567 4.688 -0.121 RESID 100 (C): C 172.077 172.077 173.338 -1.261 RESID 100 (C): CA 60.097 60.097 56.836 3.261 RESID 100 (C): CB 28.063 28.063 30.247 -2.183 RESID 100 (C): H 8.219 8.219 8.210 0.009 RESID 101 (V): N 123.973 123.973 118.504 5.469 RESID 101 (V): HA 4.888 4.888 4.473 0.415 RESID 101 (V): CA 58.947 58.947 59.018 -0.071 RESID 101 (V): CB 32.322 32.322 34.372 -2.050 RESID 101 (V): H 8.662 8.662 8.194 0.468 RESID 103 (G): C 175.333 175.333 174.197 1.136 RESID 103 (G): CA 45.683 45.683 45.414 0.268 RESID 104 (D): N 121.740 121.740 122.618 -0.878 RESID 104 (D): HA 4.836 4.836 4.483 0.353 RESID 104 (D): C 176.601 176.601 176.441 0.160 RESID 104 (D): CA 54.700 54.700 55.491 -0.791 RESID 104 (D): CB 41.322 41.322 41.356 -0.034 RESID 104 (D): H 8.217 8.217 8.004 0.213 RESID 105 (A): N 121.750 121.750 120.502 1.248 RESID 105 (A): HA 3.707 3.707 3.998 -0.291 RESID 105 (A): C 175.218 175.218 177.686 -2.468 RESID 105 (A): CA 54.002 54.002 53.501 0.501 RESID 105 (A): CB 18.021 18.021 18.626 -0.605 RESID 105 (A): H 7.672 7.672 7.966 -0.294 RESID 106 (G): N 110.675 110.675 111.395 -0.720 RESID 106 (G): C 174.112 174.112 174.840 -0.728 RESID 106 (G): CA 45.354 45.354 44.775 0.579 RESID 106 (G): H 8.781 8.781 8.077 0.704 RESID 107 (G): N 104.052 104.052 109.982 -5.930 RESID 107 (G): C 173.970 173.970 174.440 -0.470 RESID 107 (G): CA 46.405 46.405 45.331 1.074 RESID 107 (G): H 7.727 7.727 7.795 -0.068 RESID 108 (K): N 122.212 122.212 125.687 -3.475 RESID 108 (K): HA 4.442 4.442 4.262 0.180 RESID 108 (K): C 175.056 175.056 175.791 -0.735 RESID 108 (K): CA 58.497 58.497 56.687 1.810 RESID 108 (K): CB 36.053 36.053 33.330 2.723 RESID 108 (K): H 8.553 8.553 8.394 0.159 RESID 109 (L): N 119.300 119.300 128.647 -9.347 RESID 109 (L): HA 4.881 4.881 5.054 -0.173 RESID 109 (L): C 175.017 175.017 174.687 0.330 RESID 109 (L): CA 53.372 53.372 53.579 -0.207 RESID 109 (L): CB 43.275 43.275 42.857 0.418 RESID 109 (L): H 8.065 8.065 9.028 -0.963 RESID 110 (L): N 126.757 126.757 127.880 -1.123 RESID 110 (L): HA 5.498 5.498 4.901 0.597 RESID 110 (L): C 176.125 176.125 176.004 0.121 RESID 110 (L): CA 55.318 55.318 54.452 0.866 RESID 110 (L): CB 44.799 44.799 44.078 0.721 RESID 110 (L): H 9.450 9.450 9.142 0.308 RESID 111 (C): N 118.897 118.897 120.993 -2.096 RESID 111 (C): HA 5.254 5.254 4.857 0.397 RESID 111 (C): C 177.063 177.063 175.853 1.210 RESID 111 (C): CA 57.201 57.201 56.399 0.802 RESID 111 (C): CB 32.532 32.532 30.870 1.662 RESID 111 (C): H 8.575 8.575 8.719 -0.144 RESID 112 (R): N 116.382 116.382 120.087 -3.705 RESID 112 (R): HA 3.918 3.918 3.908 0.010 RESID 112 (R): C 176.892 176.892 177.476 -0.584 RESID 112 (R): CA 59.714 59.714 58.600 1.114 RESID 112 (R): CB 29.874 29.874 29.273 0.601 RESID 112 (R): H 8.350 8.350 8.624 -0.274 RESID 113 (H): N 121.579 121.579 114.127 7.452 RESID 113 (H): HA 4.480 4.480 4.712 -0.232 RESID 113 (H): C 175.439 175.439 175.685 -0.246 RESID 113 (H): CA 58.739 58.739 56.339 2.400 RESID 113 (H): CB 31.050 31.050 30.847 0.203 RESID 113 (H): H 10.445 10.445 7.173 3.272 RESID 114 (G): N 108.273 108.273 105.553 2.720 RESID 114 (G): C 169.307 169.307 172.890 -3.583 RESID 114 (G): CA 45.413 45.413 44.991 0.422 RESID 114 (G): H 7.689 7.689 7.468 0.221 RESID 115 (V): N 120.998 120.998 122.158 -1.160 RESID 115 (V): HA 4.476 4.476 4.089 0.387 RESID 115 (V): C 173.881 173.881 176.482 -2.601 RESID 115 (V): CA 62.513 62.513 63.416 -0.903 RESID 115 (V): CB 32.113 32.113 31.824 0.289 RESID 115 (V): H 8.455 8.455 8.430 0.025 RESID 116 (I): N 114.566 114.566 117.827 -3.261 RESID 116 (I): HA 4.603 4.603 4.568 0.035 RESID 116 (I): C 175.445 175.445 174.839 0.606 RESID 116 (I): CA 61.470 61.470 60.187 1.283 RESID 116 (I): CB 40.782 40.782 39.025 1.757 RESID 116 (I): H 8.460 8.460 9.001 -0.541 RESID 117 (G): N 106.195 106.195 108.100 -1.905 RESID 117 (G): C 171.664 171.664 171.654 0.010 RESID 117 (G): CA 46.303 46.303 45.833 0.470 RESID 117 (G): H 7.827 7.827 7.478 0.349 RESID 118 (I): N 109.501 109.501 116.090 -6.589 RESID 118 (I): HA 5.611 5.611 5.552 0.059 RESID 118 (I): C 176.642 176.642 175.513 1.129 RESID 118 (I): CA 58.787 58.787 57.805 0.982 RESID 118 (I): CB 43.351 43.351 42.263 1.088 RESID 118 (I): H 7.571 7.571 8.103 -0.532 RESID 119 (I): N 124.258 124.258 120.968 3.290 RESID 119 (I): HA 3.774 3.774 4.288 -0.514 RESID 119 (I): C 177.447 177.447 176.722 0.725 RESID 119 (I): CA 64.399 64.399 62.534 1.865 RESID 119 (I): CB 39.393 39.393 36.820 2.573 RESID 119 (I): H 9.465 9.465 8.337 1.128 RESID 120 (T): N 122.153 122.153 122.059 0.094 RESID 120 (T): HA 4.670 4.670 4.350 0.320 RESID 120 (T): C 171.416 171.416 173.243 -1.827 RESID 120 (T): CA 61.440 61.440 61.285 0.155 RESID 120 (T): CB 70.455 70.455 69.912 0.544 RESID 120 (T): H 9.400 9.400 8.309 1.091 RESID 121 (A): N 124.014 124.014 121.720 2.294 RESID 121 (A): HA 4.583 4.583 4.596 -0.013 RESID 121 (A): C 173.695 173.695 174.639 -0.944 RESID 121 (A): CA 51.833 51.833 51.267 0.566 RESID 121 (A): CB 22.523 22.523 21.485 1.038 RESID 121 (A): H 7.885 7.885 7.078 0.807 RESID 122 (G): N 103.252 103.252 107.820 -4.568 RESID 122 (G): C 172.124 172.124 173.382 -1.258 RESID 122 (G): CA 45.917 45.917 44.703 1.214 RESID 122 (G): H 7.828 7.828 7.912 -0.084 RESID 123 (G): N 107.688 107.688 108.394 -0.706 RESID 123 (G): C 174.470 174.470 172.749 1.721 RESID 123 (G): CA 45.051 45.051 43.936 1.115 RESID 123 (G): H 8.285 8.285 7.415 0.870 RESID 124 (D): N 120.288 120.288 121.977 -1.689 RESID 124 (D): HA 4.621 4.621 4.439 0.182 RESID 124 (D): C 176.061 176.061 177.648 -1.587 RESID 124 (D): CA 55.465 55.465 55.573 -0.108 RESID 124 (D): CB 40.111 40.111 39.819 0.292 RESID 124 (D): H 9.054 9.054 8.516 0.538 RESID 125 (G): N 105.482 105.482 113.531 -8.049 RESID 125 (G): C 174.566 174.566 173.302 1.264 RESID 125 (G): CA 45.493 45.493 45.792 -0.299 RESID 125 (G): H 8.567 8.567 8.938 -0.371 RESID 126 (H): N 117.677 117.677 118.291 -0.614 RESID 126 (H): HA 5.449 5.449 5.452 -0.003 RESID 126 (H): C 172.058 172.058 172.747 -0.689 RESID 126 (H): CA 54.653 54.653 53.965 0.688 RESID 126 (H): CB 31.709 31.709 33.245 -1.536 RESID 126 (H): H 7.852 7.852 7.326 0.526 RESID 127 (V): N 121.145 121.145 123.791 -2.646 RESID 127 (V): HA 4.230 4.230 4.105 0.125 RESID 127 (V): C 170.317 170.317 172.514 -2.197 RESID 127 (V): CA 60.125 60.125 60.385 -0.259 RESID 127 (V): CB 34.681 34.681 34.154 0.527 RESID 127 (V): H 8.857 8.857 8.897 -0.040 RESID 128 (A): N 127.867 127.867 130.090 -2.223 RESID 128 (A): HA 5.222 5.222 4.824 0.398 RESID 128 (A): C 175.506 175.506 175.535 -0.029 RESID 128 (A): CA 49.199 49.199 49.647 -0.448 RESID 128 (A): CB 21.731 21.731 21.644 0.087 RESID 128 (A): H 8.400 8.400 8.390 0.010 RESID 129 (F): N 121.202 121.202 115.603 5.599 RESID 129 (F): HA 5.301 5.301 5.302 -0.001 RESID 129 (F): C 176.082 176.082 175.186 0.896 RESID 129 (F): CA 54.759 54.759 56.462 -1.703 RESID 129 (F): CB 41.372 41.372 43.712 -2.340 RESID 129 (F): H 9.689 9.689 8.279 1.410 RESID 130 (T): N 121.809 121.809 117.834 3.975 RESID 130 (T): HA 4.573 4.573 4.653 -0.080 RESID 130 (T): C 173.050 173.050 173.414 -0.364 RESID 130 (T): CA 63.487 63.487 61.033 2.454 RESID 130 (T): CB 70.852 70.852 69.936 0.916 RESID 130 (T): H 8.848 8.848 9.092 -0.244 RESID 131 (D): N 128.382 128.382 129.737 -1.355 RESID 131 (D): HA 4.915 4.915 4.762 0.153 RESID 131 (D): C 175.616 175.616 176.725 -1.109 RESID 131 (D): CA 52.924 52.924 55.300 -2.376 RESID 131 (D): CB 41.513 41.513 41.171 0.342 RESID 131 (D): H 8.722 8.722 8.348 0.374 RESID 132 (L): N 123.250 123.250 127.207 -3.957 RESID 132 (L): HA 4.325 4.325 4.373 -0.048 RESID 132 (L): C 179.704 179.704 177.721 1.983 RESID 132 (L): CA 55.286 55.286 54.587 0.699 RESID 132 (L): CB 42.640 42.640 42.166 0.474 RESID 132 (L): H 8.788 8.788 8.233 0.555 RESID 133 (R): N 119.561 119.561 119.112 0.449 RESID 133 (R): HA 3.977 3.977 4.126 -0.149 RESID 133 (R): C 177.476 177.476 175.512 1.964 RESID 133 (R): CA 61.799 61.799 59.702 2.097 RESID 133 (R): CB 27.601 27.601 28.526 -0.925 RESID 133 (R): H 8.961 8.961 7.646 1.315 RESID 134 (P): HA 4.284 4.284 4.421 -0.137 RESID 134 (P): C 175.695 175.695 175.798 -0.103 RESID 134 (P): CA 64.508 64.508 63.387 1.121 RESID 134 (P): CB 31.008 31.008 29.907 1.101 RESID 135 (Y): N 114.745 114.745 120.054 -5.309 RESID 135 (Y): HA 4.420 4.420 4.504 -0.084 RESID 135 (Y): C 175.146 175.146 173.401 1.745 RESID 135 (Y): CA 57.322 57.322 58.493 -1.171 RESID 135 (Y): CB 39.549 39.549 39.194 0.355 RESID 135 (Y): H 7.419 7.419 8.711 -1.292 RESID 136 (N): N 119.088 119.088 115.752 3.336 RESID 136 (N): HA 4.622 4.622 4.843 -0.221 RESID 136 (N): C 175.650 175.650 174.154 1.496 RESID 136 (N): CA 53.601 53.601 52.280 1.321 RESID 136 (N): CB 38.741 38.741 40.521 -1.780 RESID 136 (N): H 7.245 7.245 7.566 -0.321 RESID 137 (I): N 126.031 126.031 121.109 4.922 RESID 137 (I): HA 4.135 4.135 4.333 -0.198 RESID 137 (I): C 175.636 175.636 175.997 -0.361 RESID 137 (I): CA 61.215 61.215 60.160 1.055 RESID 137 (I): CB 38.380 38.380 36.576 1.804 RESID 137 (I): H 7.849 7.849 8.527 -0.678 RESID 138 (K): N 125.271 125.271 124.930 0.341 RESID 138 (K): HA 4.368 4.368 4.226 0.142 RESID 138 (K): C 176.110 176.110 176.412 -0.302 RESID 138 (K): CA 55.906 55.906 58.480 -2.575 RESID 138 (K): CB 33.564 33.564 32.579 0.985 RESID 138 (K): H 8.171 8.171 8.415 -0.244 RESID 139 (A): N 124.226 124.226 119.042 5.184 RESID 139 (A): HA 4.384 4.384 4.305 0.079 RESID 139 (A): C 177.788 177.788 176.238 1.550 RESID 139 (A): CA 52.522 52.522 52.544 -0.022 RESID 139 (A): CB 19.531 19.531 18.875 0.656 RESID 139 (A): H 8.207 8.207 7.726 0.481 RESID 140 (T): N 112.869 112.869 110.442 2.427 RESID 140 (T): HA 4.390 4.390 4.590 -0.200 RESID 140 (T): C 174.522 174.522 174.593 -0.071 RESID 140 (T): CA 61.685 61.685 62.907 -1.222 RESID 140 (T): CB 69.961 69.961 70.001 -0.040 RESID 140 (T): H 8.094 8.094 8.364 -0.270 RESID 141 (S): N 118.138 118.138 115.051 3.087 RESID 141 (S): HA 4.500 4.500 4.741 -0.241 RESID 141 (S): C 173.503 173.503 172.720 0.783 RESID 141 (S): CA 58.315 58.315 57.586 0.729 RESID 141 (S): CB 64.039 64.039 64.888 -0.849 RESID 141 (S): H 8.209 8.209 8.203 0.006 N HA C CA CB H RESID 3 (S): -2.410 -1.397 -0.529 -0.812 -1.855 0.867 RESID 4 (D): -4.570 -0.484 2.545 0.515 -1.270 -1.405 RESID 5 (L): 7.094 0.169 -0.143 -0.761 -1.472 0.429 RESID 6 (F): ----- 0.247 -1.307 0.379 0.246 ----- RESID 7 (V): -0.242 0.563 -0.391 0.470 1.954 0.111 RESID 8 (H): 8.764 0.689 -0.946 -1.127 0.865 2.660 RESID 9 (T): 2.478 0.240 0.801 -0.140 0.287 0.603 RESID 10 (E): -8.635 0.340 0.097 0.293 2.198 -0.461 RESID 11 (Q): -8.704 -0.178 1.640 0.793 0.227 -0.509 RESID 12 (A): -0.864 -0.316 -1.486 1.893 1.609 -0.449 RESID 13 (I): -6.982 0.609 -0.891 -0.056 2.997 0.951 RESID 14 (Y): -2.685 -0.258 -2.362 -0.579 0.208 0.950 RESID 15 (K): ----- -0.374 ----- 1.430 -2.667 -0.507 RESID 16 (N): -12.773 0.773 -0.155 0.778 1.464 -0.526 RESID 17 (A): 0.050 -0.434 1.863 -0.031 -1.185 -0.667 RESID 18 (H): -3.543 0.010 -1.575 0.975 -3.071 0.368 RESID 19 (L): -3.074 -0.279 -0.601 -1.727 -0.949 -1.026 RESID 20 (T): 6.371 0.319 -3.391 -3.897 -0.584 0.137 RESID 21 (T): -6.487 1.097 ----- -3.497 2.817 0.768 RESID 22 (P): ----- -0.071 -0.974 0.725 0.199 ----- RESID 23 (N): 1.911 0.518 0.188 -1.256 2.611 0.810 RESID 24 (D): 0.896 -0.261 0.957 2.390 -0.545 0.060 RESID 25 (Q): -0.684 -0.011 0.865 -0.540 -0.164 0.837 RESID 26 (T): 10.873 0.534 0.246 1.986 -0.720 0.220 RESID 27 (I): 10.577 -0.160 0.572 0.743 0.669 1.386 RESID 28 (L): -0.917 -0.151 -1.384 1.169 1.233 0.230 RESID 29 (L): 6.821 -0.615 -0.816 0.357 -2.453 0.522 RESID 30 (A): 7.329 0.090 0.433 -1.008 -2.446 0.699 RESID 31 (L): 1.379 0.420 ----- 1.939 1.020 -0.229 RESID 32 (T): ----- 0.381 -1.850 -0.996 -0.152 0.043 RESID 33 (A): 1.580 0.945 -0.741 -0.069 -0.103 -0.391 RESID 34 (D): -1.719 0.005 1.058 -0.118 0.692 0.053 RESID 35 (L): 1.401 0.438 -1.580 0.524 2.653 0.688 RESID 36 (Q): 5.698 0.042 -1.308 0.819 -0.331 0.729 RESID 37 (I): 4.891 0.064 0.483 0.196 -1.533 0.878 RESID 38 (D): 3.897 0.306 0.910 0.330 -1.377 1.087 RESID 39 (G): -0.066 ----- -1.339 0.864 ----- 0.196 RESID 40 (C): -3.776 0.295 ----- -3.300 -0.026 -0.265 RESID 41 (D): -0.100 -0.114 ----- 0.383 0.077 0.106 RESID 42 (Q): -1.311 0.288 ----- -1.045 2.137 -0.120 RESID 43 (P): ----- 0.048 ----- 0.676 -0.326 ----- RESID 44 (G): 3.251 ----- ----- 0.452 ----- -0.055 RESID 45 (P): ----- 0.107 ----- 0.802 2.115 ----- RESID 46 (D): -3.090 0.074 0.025 0.902 -0.020 0.469 RESID 47 (N): -2.843 0.069 -2.418 0.398 2.893 0.200 RESID 48 (I): 1.534 1.296 ----- -3.418 1.897 0.109 RESID 49 (P): ----- 0.138 ----- -0.432 1.360 ----- RESID 50 (D): 0.433 -0.118 -0.119 -2.269 -0.936 -0.608 RESID 51 (C): -2.872 0.050 0.496 -2.285 2.520 -1.508 RESID 52 (D): -8.536 0.447 2.586 -2.507 1.954 -0.661 RESID 53 (C): -0.386 -0.278 1.705 3.910 1.802 0.059 RESID 54 (T): -3.320 -0.164 -2.866 -3.401 0.003 0.583 RESID 55 (S): -3.816 -0.036 -1.704 -0.567 2.689 -0.493 RESID 56 (G): -7.313 ----- 0.198 2.441 ----- 0.054 RESID 57 (C): 6.541 0.042 -2.173 -2.470 1.317 1.097 RESID 58 (Y): -0.928 0.779 -1.374 -0.013 2.973 0.408 RESID 59 (Y): -6.044 -0.424 -0.765 -0.491 0.933 0.196 RESID 60 (S): 0.362 0.095 -0.877 -2.576 -0.458 -0.783 RESID 61 (R): 3.308 -0.151 1.854 0.867 -0.178 0.342 RESID 62 (S): 2.481 -0.246 2.313 0.176 -2.262 0.688 RESID 63 (L): 0.738 -0.224 -0.651 0.793 -0.709 0.305 RESID 64 (D): 6.095 0.219 -0.209 -0.884 -0.181 0.531 RESID 65 (R): -1.602 0.041 -1.235 -0.505 1.397 -0.242 RESID 66 (Y): -0.977 0.072 -0.275 -2.664 2.668 -0.638 RESID 67 (I): -0.917 -0.213 ----- 0.642 -0.297 -0.026 RESID 68 (P): ----- -0.228 ----- -0.043 1.155 ----- RESID 69 (V): 1.101 0.083 -2.797 1.768 0.147 0.173 RESID 70 (E): 5.779 -0.240 0.441 0.086 1.122 -0.212 RESID 71 (C): -3.910 -0.154 0.596 1.518 -0.063 -0.970 RESID 72 (E): 1.143 0.066 0.570 0.200 1.419 -0.064 RESID 73 (A): 0.706 0.337 0.461 0.773 0.387 0.394 RESID 74 (H): -4.703 0.084 -1.692 -0.161 1.137 -0.122 RESID 75 (D): 1.014 0.103 ----- 0.425 0.938 0.059 RESID 76 (W): -0.415 0.242 ----- -1.859 0.849 0.423 RESID 77 (Y): 1.399 ----- ----- 1.903 -8.005 0.706 RESID 78 (P): ----- -0.201 ----- -0.601 -0.868 ----- RESID 79 (V): -0.900 -0.491 0.498 1.591 -0.282 -0.529 RESID 80 (E): -6.266 -0.200 0.355 0.988 2.439 -0.882 RESID 81 (E): -1.629 0.232 0.588 -0.229 2.022 0.067 RESID 82 (T): -3.845 0.192 ----- -2.091 3.814 -0.053 RESID 83 (Q): -5.671 0.597 ----- -0.956 2.691 -0.094 RESID 86 (P): ----- 0.298 ----- -0.401 0.298 ----- RESID 87 (K): 2.490 0.133 -0.014 -0.146 0.220 0.608 RESID 88 (H): -1.744 0.366 -1.562 -0.743 -3.685 -0.086 RESID 89 (I): -0.348 -0.249 1.064 1.130 0.253 0.147 RESID 90 (Q): -0.143 1.113 ----- 0.183 0.842 -0.137 RESID 91 (Y): 1.311 0.241 0.423 0.126 0.039 -0.184 RESID 92 (N): -3.493 0.150 -1.339 1.152 1.144 -0.197 RESID 93 (L): -1.680 0.045 2.354 0.575 1.259 -0.330 RESID 94 (L): 1.932 -0.522 -0.705 1.175 -0.996 0.109 RESID 95 (I): 1.775 0.637 1.446 -0.459 -2.154 0.707 RESID 96 (G): 2.797 ----- -0.149 0.077 ----- 0.573 RESID 97 (E): -3.192 -0.030 -0.378 0.441 0.798 -0.430 RESID 98 (G): 0.757 ----- ----- 1.625 ----- 0.234 RESID 99 (P): ----- -0.176 ----- -0.273 -0.655 ----- RESID 100 (C): 5.648 -0.121 -1.261 3.261 -2.183 0.009 RESID 101 (V): 5.469 0.415 ----- -0.071 -2.050 0.468 RESID 103 (G): ----- ----- 1.136 0.268 ----- ----- RESID 104 (D): -0.878 0.353 0.160 -0.791 -0.034 0.213 RESID 105 (A): 1.248 -0.291 -2.468 0.501 -0.605 -0.294 RESID 106 (G): -0.720 ----- -0.728 0.579 ----- 0.704 RESID 107 (G): -5.930 ----- -0.470 1.074 ----- -0.068 RESID 108 (K): -3.475 0.180 -0.735 1.810 2.723 0.159 RESID 109 (L): -9.347 -0.173 0.330 -0.207 0.418 -0.963 RESID 110 (L): -1.123 0.597 0.121 0.866 0.721 0.308 RESID 111 (C): -2.096 0.397 1.210 0.802 1.662 -0.144 RESID 112 (R): -3.705 0.010 -0.584 1.114 0.601 -0.274 RESID 113 (H): 7.452 -0.232 -0.246 2.400 0.203 3.272 RESID 114 (G): 2.720 ----- -3.583 0.422 ----- 0.221 RESID 115 (V): -1.160 0.387 -2.601 -0.903 0.289 0.025 RESID 116 (I): -3.261 0.035 0.606 1.283 1.757 -0.541 RESID 117 (G): -1.905 ----- 0.010 0.470 ----- 0.349 RESID 118 (I): -6.589 0.059 1.129 0.982 1.088 -0.532 RESID 119 (I): 3.290 -0.514 0.725 1.865 2.573 1.128 RESID 120 (T): 0.094 0.320 -1.827 0.155 0.544 1.091 RESID 121 (A): 2.294 -0.013 -0.944 0.566 1.038 0.807 RESID 122 (G): -4.568 ----- -1.258 1.214 ----- -0.084 RESID 123 (G): -0.706 ----- 1.721 1.115 ----- 0.870 RESID 124 (D): -1.689 0.182 -1.587 -0.108 0.292 0.538 RESID 125 (G): -8.049 ----- 1.264 -0.299 ----- -0.371 RESID 126 (H): -0.614 -0.003 -0.689 0.688 -1.536 0.526 RESID 127 (V): -2.646 0.125 -2.197 -0.259 0.527 -0.040 RESID 128 (A): -2.223 0.398 -0.029 -0.448 0.087 0.010 RESID 129 (F): 5.599 -0.001 0.896 -1.703 -2.340 1.410 RESID 130 (T): 3.975 -0.080 -0.364 2.454 0.916 -0.244 RESID 131 (D): -1.355 0.153 -1.109 -2.376 0.342 0.374 RESID 132 (L): -3.957 -0.048 1.983 0.699 0.474 0.555 RESID 133 (R): 0.449 -0.149 1.964 2.097 -0.925 1.315 RESID 134 (P): ----- -0.137 -0.103 1.121 1.101 ----- RESID 135 (Y): -5.309 -0.084 1.745 -1.171 0.355 -1.292 RESID 136 (N): 3.336 -0.221 1.496 1.321 -1.780 -0.321 RESID 137 (I): 4.922 -0.198 -0.361 1.055 1.804 -0.678 RESID 138 (K): 0.341 0.142 -0.302 -2.575 0.985 -0.244 RESID 139 (A): 5.184 0.079 1.550 -0.022 0.656 0.481 RESID 140 (T): 2.427 -0.200 -0.071 -1.222 -0.040 -0.270 RESID 141 (S): 3.087 -0.241 0.783 0.729 -0.849 0.006 DATA CS_STAT_INFO N RMS: 4.273 ppm Count: 123 Average Difference: 0.284 +/- 4.281 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 149 Average Difference: -0.063 +/- 0.391 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 113 Average Difference: 0.171 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 137 Average Difference: -0.111 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 1.668 ppm Count: 124 Average Difference: -0.322 +/- 1.643 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 125 Average Difference: -0.146 +/- 0.680 ppm