For BMRB entry 18364: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.581 -1.883 RESID 2 (A): CB 16.688 16.688 19.337 -2.649 RESID 3 (S): N 113.663 113.663 114.990 -1.327 RESID 3 (S): HA 4.296 4.296 4.473 -0.177 RESID 3 (S): CA 55.573 55.573 57.149 -1.576 RESID 3 (S): CB 60.888 60.888 64.341 -3.453 RESID 3 (S): H 8.301 8.301 8.056 0.245 RESID 4 (D): N 121.532 121.532 121.551 -0.019 RESID 4 (D): HA 4.394 4.394 4.388 0.006 RESID 4 (D): CA 51.748 51.748 54.147 -2.399 RESID 4 (D): CB 38.614 38.614 38.755 -0.141 RESID 4 (D): H 7.874 7.874 7.996 -0.122 RESID 5 (F): N 119.126 119.126 122.182 -3.056 RESID 5 (F): HA 4.535 4.535 4.833 -0.298 RESID 5 (F): CA 54.589 54.589 57.658 -3.069 RESID 5 (F): CB 37.079 37.079 40.095 -3.016 RESID 5 (F): H 7.832 7.832 7.722 0.110 RESID 6 (Q): N 122.092 122.092 124.368 -2.276 RESID 6 (Q): HA 4.417 4.417 4.726 -0.309 RESID 6 (Q): CA 53.128 53.128 55.036 -1.908 RESID 6 (Q): CB 27.477 27.477 31.906 -4.429 RESID 6 (Q): H 8.447 8.447 8.491 -0.044 RESID 7 (T): N 114.717 114.717 112.427 2.290 RESID 7 (T): HA 5.035 5.035 4.662 0.373 RESID 7 (T): CA 57.906 57.906 60.582 -2.676 RESID 7 (T): CB 68.370 68.370 71.831 -3.461 RESID 7 (T): H 8.145 8.145 7.949 0.196 RESID 8 (G): N 111.628 111.628 109.519 2.109 RESID 8 (G): CA 43.774 43.774 45.035 -1.261 RESID 8 (G): H 9.234 9.234 8.120 1.114 RESID 9 (I): N 119.585 119.585 124.305 -4.720 RESID 9 (I): HA 3.934 3.934 4.534 -0.600 RESID 9 (I): CA 58.907 58.907 61.001 -2.094 RESID 9 (I): CB 35.738 35.738 38.014 -2.276 RESID 9 (I): H 8.603 8.603 8.163 0.440 RESID 10 (H): N 133.616 133.616 128.099 5.517 RESID 10 (H): HA 5.185 5.185 5.243 -0.058 RESID 10 (H): CA 53.587 53.587 54.919 -1.332 RESID 10 (H): CB 30.817 30.817 32.252 -1.435 RESID 10 (H): H 8.599 8.599 9.182 -0.583 RESID 11 (K): N 122.949 122.949 120.700 2.249 RESID 11 (K): HA 5.236 5.236 5.294 -0.058 RESID 11 (K): CA 52.748 52.748 55.099 -2.351 RESID 11 (K): CB 35.137 35.137 36.961 -1.824 RESID 11 (K): H 8.775 8.775 9.046 -0.271 RESID 12 (I): N 125.260 125.260 121.128 4.132 RESID 12 (I): HA 5.273 5.273 5.171 0.102 RESID 12 (I): CA 55.780 55.780 59.549 -3.769 RESID 12 (I): CB 38.767 38.767 43.161 -4.394 RESID 12 (I): H 8.578 8.578 9.051 -0.473 RESID 13 (V): N 126.515 126.515 124.145 2.370 RESID 13 (V): HA 4.795 4.795 4.872 -0.077 RESID 13 (V): CA 58.115 58.115 60.922 -2.807 RESID 13 (V): CB 32.948 32.948 35.608 -2.660 RESID 13 (V): H 9.052 9.052 9.088 -0.036 RESID 14 (I): N 125.803 125.803 124.375 1.428 RESID 14 (I): HA 5.008 5.008 5.234 -0.226 RESID 14 (I): CA 57.539 57.539 59.619 -2.080 RESID 14 (I): CB 38.656 38.656 42.465 -3.809 RESID 14 (I): H 8.974 8.974 9.021 -0.047 RESID 15 (Q): N 125.773 125.773 121.366 4.407 RESID 15 (Q): HA 5.433 5.433 5.156 0.277 RESID 15 (Q): CA 51.002 51.002 54.316 -3.314 RESID 15 (Q): CB 29.637 29.637 33.442 -3.805 RESID 15 (Q): H 9.244 9.244 8.877 0.367 RESID 16 (Q): N 119.832 119.832 120.157 -0.325 RESID 16 (Q): HA 5.741 5.741 5.464 0.277 RESID 16 (Q): CA 50.572 50.572 53.968 -3.396 RESID 16 (Q): CB 30.039 30.039 33.220 -3.181 RESID 16 (Q): H 8.964 8.964 8.631 0.333 RESID 17 (S): N 115.201 115.201 114.178 1.023 RESID 17 (S): HA 4.526 4.526 4.859 -0.334 RESID 17 (S): CA 54.831 54.831 57.292 -2.461 RESID 17 (S): CB 62.930 62.930 65.945 -3.015 RESID 17 (S): H 8.770 8.770 9.040 -0.270 RESID 18 (G): N 109.321 109.321 109.735 -0.414 RESID 18 (G): CA 41.737 41.737 45.050 -3.313 RESID 18 (G): H 8.798 8.798 8.361 0.437 RESID 19 (D): N 128.121 128.121 124.145 3.976 RESID 19 (D): HA 5.071 5.071 4.754 0.317 RESID 19 (D): CA 51.251 51.251 53.448 -2.197 RESID 19 (D): CB 37.872 37.872 39.811 -1.939 RESID 19 (D): H 9.708 9.708 8.177 1.531 RESID 20 (T): N 111.610 111.610 115.127 -3.517 RESID 20 (T): HA 3.615 3.615 4.114 -0.499 RESID 20 (T): CA 63.331 63.331 65.105 -1.774 RESID 20 (T): CB 64.873 64.873 68.885 -4.011 RESID 20 (T): H 8.136 8.136 8.167 -0.031 RESID 21 (D): N 118.304 118.304 121.209 -2.905 RESID 21 (D): HA 4.639 4.639 4.504 0.135 RESID 21 (D): CA 52.945 52.945 56.858 -3.913 RESID 21 (D): CB 37.785 37.785 40.535 -2.750 RESID 21 (D): H 8.566 8.566 8.857 -0.291 RESID 22 (S): N 114.253 114.253 111.291 2.962 RESID 22 (S): HA 4.384 4.384 4.692 -0.308 RESID 22 (S): CA 57.170 57.170 58.038 -0.868 RESID 22 (S): CB 61.441 61.441 64.540 -3.099 RESID 22 (S): H 8.076 8.076 7.684 0.392 RESID 23 (F): N 119.853 119.853 120.499 -0.646 RESID 23 (F): HA 5.010 5.010 5.146 -0.136 RESID 23 (F): CA 53.272 53.272 56.609 -3.337 RESID 23 (F): CB 42.021 42.021 41.574 0.447 RESID 23 (F): H 7.611 7.611 7.665 -0.054 RESID 24 (E): N 119.255 119.255 125.174 -5.919 RESID 24 (E): HA 4.571 4.571 4.553 0.018 RESID 24 (E): CA 52.642 52.642 56.089 -3.446 RESID 24 (E): CB 28.881 28.881 31.052 -2.171 RESID 24 (E): H 8.958 8.958 8.384 0.574 RESID 25 (V): N 130.637 130.637 125.043 5.594 RESID 25 (V): HA 4.859 4.859 4.939 -0.080 RESID 25 (V): CA 58.548 58.548 61.302 -2.754 RESID 25 (V): CB 30.439 30.439 33.711 -3.272 RESID 25 (V): H 9.678 9.678 8.689 0.989 RESID 26 (S): N 122.555 122.555 123.592 -1.037 RESID 26 (S): HA 5.289 5.289 5.255 0.034 RESID 26 (S): CA 54.088 54.088 57.413 -3.325 RESID 26 (S): CB 62.476 62.476 65.127 -2.651 RESID 26 (S): H 8.883 8.883 8.874 0.009 RESID 27 (V): N 113.682 113.682 120.636 -6.954 RESID 27 (V): HA 5.269 5.269 4.771 0.498 RESID 27 (V): CA 56.005 56.005 59.373 -3.368 RESID 27 (V): CB 34.158 34.158 33.868 0.290 RESID 27 (V): H 8.493 8.493 9.057 -0.564 RESID 28 (S): N 116.852 116.852 121.836 -4.984 RESID 28 (S): HA 5.410 5.410 4.647 0.763 RESID 28 (S): CA 54.633 54.633 59.502 -4.869 RESID 28 (S): CB 62.095 62.095 63.450 -1.355 RESID 28 (S): H 8.709 8.709 8.853 -0.144 RESID 29 (I): N 128.765 128.765 124.748 4.017 RESID 29 (I): HA 5.224 5.224 4.760 0.464 RESID 29 (I): CA 57.247 57.247 59.938 -2.691 RESID 29 (I): CB 39.144 39.144 40.831 -1.688 RESID 29 (I): H 9.631 9.631 8.634 0.997 RESID 30 (G): N 112.478 112.478 112.036 0.442 RESID 30 (G): CA 42.140 42.140 45.537 -3.397 RESID 30 (G): H 8.095 8.095 7.915 0.180 RESID 31 (G): N 108.502 108.502 105.354 3.148 RESID 31 (G): CA 43.201 43.201 45.178 -1.977 RESID 31 (G): H 9.755 9.755 8.129 1.626 RESID 32 (A): N 122.020 122.020 120.303 1.717 RESID 32 (A): HA 4.967 4.967 5.324 -0.357 RESID 32 (A): CA 48.540 48.540 50.458 -1.918 RESID 32 (A): CB 21.078 21.078 22.962 -1.884 RESID 32 (A): H 7.338 7.338 7.414 -0.076 RESID 33 (D): N 121.217 121.217 119.520 1.697 RESID 33 (D): HA 3.680 3.680 4.708 -1.028 RESID 33 (D): CA 49.520 49.520 52.737 -3.217 RESID 33 (D): CB 40.840 40.840 43.489 -2.650 RESID 33 (D): H 8.945 8.945 8.825 0.120 RESID 34 (K): N 117.693 117.693 120.298 -2.605 RESID 34 (K): HA 4.017 4.017 4.299 -0.282 RESID 34 (K): CA 56.700 56.700 56.407 0.293 RESID 34 (K): CB 29.772 29.772 30.942 -1.170 RESID 34 (K): H 8.200 8.200 8.559 -0.359 RESID 35 (G): N 106.697 106.697 109.369 -2.672 RESID 35 (G): CA 42.719 42.719 44.857 -2.138 RESID 35 (G): H 8.653 8.653 8.093 0.560 RESID 36 (G): N 110.824 110.824 109.355 1.469 RESID 36 (G): CA 41.099 41.099 44.717 -3.618 RESID 36 (G): H 7.601 7.601 7.710 -0.109 RESID 37 (P): HA 4.571 4.571 4.509 0.062 RESID 37 (P): CA 60.012 60.012 62.751 -2.739 RESID 37 (P): CB 29.470 29.470 32.308 -2.838 RESID 38 (A): N 127.841 127.841 125.790 2.051 RESID 38 (A): HA 4.127 4.127 4.428 -0.301 RESID 38 (A): CA 48.117 48.117 51.045 -2.928 RESID 38 (A): CB 16.655 16.655 20.538 -3.882 RESID 38 (A): H 7.486 7.486 8.122 -0.636 RESID 39 (K): N 121.148 121.148 120.208 0.940 RESID 39 (K): HA 4.115 4.115 4.491 -0.376 RESID 39 (K): CA 55.674 55.674 56.892 -1.218 RESID 39 (K): CB 31.223 31.223 33.134 -1.911 RESID 39 (K): H 8.042 8.042 8.556 -0.514 RESID 40 (L): N 118.817 118.817 121.058 -2.241 RESID 40 (L): HA 5.122 5.122 5.146 -0.024 RESID 40 (L): CA 50.156 50.156 53.097 -2.942 RESID 40 (L): CB 42.172 42.172 43.910 -1.738 RESID 40 (L): H 7.901 7.901 8.878 -0.977 RESID 41 (Y): N 117.843 117.843 118.625 -0.782 RESID 41 (Y): HA 5.303 5.303 5.152 0.151 RESID 41 (Y): CA 53.394 53.394 56.580 -3.186 RESID 41 (Y): CB 39.419 39.419 42.258 -2.839 RESID 41 (Y): H 9.109 9.109 9.589 -0.480 RESID 42 (N): N 117.689 117.689 118.788 -1.099 RESID 42 (N): HA 4.984 4.984 4.981 0.003 RESID 42 (N): CA 48.001 48.001 51.760 -3.759 RESID 42 (N): CB 36.514 36.514 40.233 -3.719 RESID 42 (N): H 8.239 8.239 9.017 -0.778 RESID 43 (D): N 116.760 116.760 118.070 -1.310 RESID 43 (D): HA 4.170 4.170 4.622 -0.452 RESID 43 (D): CA 53.123 53.123 54.781 -1.657 RESID 43 (D): CB 37.355 37.355 39.946 -2.591 RESID 43 (D): H 8.650 8.650 8.844 -0.194 RESID 44 (K): N 118.108 118.108 117.972 0.136 RESID 44 (K): HA 4.359 4.359 4.457 -0.098 RESID 44 (K): CA 52.676 52.676 55.782 -3.106 RESID 44 (K): CB 30.170 30.170 32.115 -1.945 RESID 44 (K): H 7.505 7.505 7.871 -0.366 RESID 45 (G): N 108.163 108.163 108.789 -0.626 RESID 45 (G): CA 42.988 42.988 45.805 -2.817 RESID 45 (G): H 8.117 8.117 8.250 -0.133 RESID 46 (E): N 120.173 120.173 119.684 0.489 RESID 46 (E): HA 4.345 4.345 4.777 -0.432 RESID 46 (E): CA 52.409 52.409 54.660 -2.251 RESID 46 (E): CB 27.408 27.408 31.866 -4.458 RESID 46 (E): H 7.884 7.884 7.868 0.016 RESID 47 (Y): N 123.803 123.803 121.775 2.028 RESID 47 (Y): HA 4.351 4.351 3.856 0.495 RESID 47 (Y): CA 54.317 54.317 57.747 -3.430 RESID 47 (Y): CB 35.858 35.858 38.547 -2.689 RESID 47 (Y): H 8.710 8.710 8.749 -0.039 RESID 48 (I): N 123.458 123.458 117.359 6.099 RESID 48 (I): HA 4.173 4.173 4.289 -0.116 RESID 48 (I): CA 58.314 58.314 60.782 -2.468 RESID 48 (I): CB 36.129 36.129 39.412 -3.283 RESID 48 (I): H 8.416 8.416 8.599 -0.183 RESID 49 (G): N 107.257 107.257 109.998 -2.741 RESID 49 (G): CA 41.367 41.367 45.578 -4.211 RESID 49 (G): H 5.472 5.472 7.649 -2.177 RESID 50 (D): N 116.887 116.887 116.877 0.010 RESID 50 (D): HA 5.043 5.043 5.146 -0.103 RESID 50 (D): CA 50.588 50.588 53.693 -3.104 RESID 50 (D): CB 37.448 37.448 42.789 -5.341 RESID 50 (D): H 8.234 8.234 8.597 -0.363 RESID 51 (S): N 112.664 112.664 113.645 -0.981 RESID 51 (S): HA 4.439 4.439 4.829 -0.390 RESID 51 (S): CA 55.489 55.489 57.971 -2.482 RESID 51 (S): CB 61.559 61.559 65.499 -3.939 RESID 51 (S): H 7.689 7.689 7.604 0.085 RESID 52 (Y): N 122.672 122.672 120.493 2.179 RESID 52 (Y): HA 4.732 4.732 4.759 -0.027 RESID 52 (Y): CA 55.168 55.168 57.639 -2.471 RESID 52 (Y): CB 38.599 38.599 38.838 -0.239 RESID 52 (Y): H 8.231 8.231 7.975 0.256 RESID 53 (S): N 123.803 123.803 115.906 7.897 RESID 53 (S): HA 5.429 5.429 5.561 -0.132 RESID 53 (S): CA 53.508 53.508 56.920 -3.412 RESID 53 (S): CB 61.674 61.674 66.597 -4.923 RESID 53 (S): H 8.008 8.008 8.468 -0.460 RESID 54 (A): N 125.516 125.516 123.633 1.883 RESID 54 (A): HA 4.289 4.289 4.750 -0.462 RESID 54 (A): CA 49.097 49.097 51.573 -2.476 RESID 54 (A): CB 20.259 20.259 22.192 -1.933 RESID 54 (A): H 8.089 8.089 9.084 -0.995 RESID 55 (Q): N 118.838 118.838 124.763 -5.925 RESID 55 (Q): HA 4.975 4.975 4.801 0.174 RESID 55 (Q): CA 52.306 52.306 55.187 -2.881 RESID 55 (Q): CB 26.138 26.138 29.853 -3.715 RESID 55 (Q): H 8.100 8.100 8.711 -0.611 RESID 56 (I): N 124.748 124.748 127.411 -2.663 RESID 56 (I): HA 4.246 4.246 4.069 0.177 RESID 56 (I): CA 57.529 57.529 61.008 -3.479 RESID 56 (I): CB 34.915 34.915 35.249 -0.334 RESID 56 (I): H 8.910 8.910 8.893 0.017 RESID 57 (R): N 127.183 127.183 126.770 0.413 RESID 57 (R): HA 4.777 4.777 4.686 0.091 RESID 57 (R): CA 52.455 52.455 54.993 -2.538 RESID 57 (R): CB 28.839 28.839 30.692 -1.853 RESID 57 (R): H 8.979 8.979 8.221 0.758 RESID 58 (T): N 109.995 109.995 108.875 1.120 RESID 58 (T): HA 4.529 4.529 4.580 -0.051 RESID 58 (T): CA 57.124 57.124 60.906 -3.781 RESID 58 (T): CB 68.143 68.143 72.223 -4.080 RESID 58 (T): H 7.150 7.150 7.806 -0.656 RESID 59 (A): N 123.143 123.143 123.507 -0.364 RESID 59 (A): HA 4.167 4.167 4.187 -0.020 RESID 59 (A): CA 52.603 52.603 54.264 -1.661 RESID 59 (A): CB 16.910 16.910 19.109 -2.199 RESID 59 (A): H 8.531 8.531 8.607 -0.076 RESID 60 (T): N 105.988 105.988 106.486 -0.498 RESID 60 (T): HA 5.471 5.471 5.035 0.436 RESID 60 (T): CA 56.904 56.904 59.873 -2.969 RESID 60 (T): CB 69.111 69.111 71.622 -2.511 RESID 60 (T): H 7.521 7.521 7.566 -0.045 RESID 61 (M): N 124.706 124.706 121.880 2.826 RESID 61 (M): HA 4.641 4.641 5.031 -0.390 RESID 61 (M): CA 52.883 52.883 54.462 -1.579 RESID 61 (M): CB 32.345 32.345 37.321 -4.976 RESID 61 (M): H 8.758 8.758 9.196 -0.438 RESID 62 (S): N 117.004 117.004 115.670 1.334 RESID 62 (S): HA 5.551 5.551 5.106 0.445 RESID 62 (S): CA 54.255 54.255 57.886 -3.631 RESID 62 (S): CB 64.130 64.130 65.945 -1.815 RESID 62 (S): H 8.164 8.164 8.464 -0.301 RESID 63 (C): N 120.270 120.270 118.400 1.870 RESID 63 (C): HA 5.075 5.075 5.165 -0.090 RESID 63 (C): CA 54.676 54.676 56.839 -2.163 RESID 63 (C): CB 28.679 28.679 32.189 -3.510 RESID 63 (C): H 8.537 8.537 8.593 -0.056 RESID 64 (C): N 120.868 120.868 117.671 3.197 RESID 64 (C): HA 5.918 5.918 5.625 0.293 RESID 64 (C): CA 53.204 53.204 56.500 -3.296 RESID 64 (C): CB 30.216 30.216 32.024 -1.808 RESID 64 (C): H 9.307 9.307 8.835 0.472 RESID 65 (T): N 109.830 109.830 112.362 -2.532 RESID 65 (T): HA 5.426 5.426 5.067 0.359 RESID 65 (T): CA 58.465 58.465 60.087 -1.622 RESID 65 (T): CB 69.665 69.665 71.106 -1.441 RESID 65 (T): H 8.447 8.447 8.449 -0.002 RESID 66 (N): N 114.459 114.459 117.710 -3.251 RESID 66 (N): HA 4.656 4.656 4.598 0.058 RESID 66 (N): CA 49.879 49.879 51.901 -2.022 RESID 66 (N): CB 36.267 36.267 40.641 -4.374 RESID 66 (N): H 9.300 9.300 8.121 1.179 RESID 67 (G): N 103.647 103.647 106.891 -3.244 RESID 67 (G): CA 43.796 43.796 44.890 -1.094 RESID 67 (G): H 8.237 8.237 8.336 -0.099 RESID 69 (A): N 121.911 121.911 121.138 0.773 RESID 69 (A): HA 4.244 4.244 4.524 -0.280 RESID 69 (A): CA 49.758 49.758 50.981 -1.223 RESID 69 (A): CB 17.376 17.376 22.592 -5.216 RESID 69 (A): H 7.677 7.677 7.344 0.333 RESID 70 (F): N 114.118 114.118 116.998 -2.880 RESID 70 (F): HA 4.965 4.965 4.931 0.034 RESID 70 (F): CA 53.129 53.129 57.547 -4.418 RESID 70 (F): CB 37.917 37.917 42.016 -4.099 RESID 70 (F): H 8.549 8.549 8.028 0.521 RESID 71 (F): N 110.252 110.252 112.275 -2.023 RESID 71 (F): HA 4.247 4.247 4.528 -0.281 RESID 71 (F): CA 54.475 54.475 55.956 -1.481 RESID 71 (F): CB 38.123 38.123 40.577 -2.454 RESID 71 (F): H 6.617 6.617 6.844 -0.227 RESID 72 (M): N 118.637 118.637 118.922 -0.285 RESID 72 (M): HA 4.800 4.800 4.762 0.038 RESID 72 (M): CA 53.108 53.108 54.688 -1.579 RESID 72 (M): CB 35.826 35.826 36.817 -0.991 RESID 72 (M): H 8.162 8.162 8.416 -0.254 RESID 73 (T): N 117.278 117.278 118.617 -1.339 RESID 73 (T): HA 5.018 5.018 4.911 0.107 RESID 73 (T): CA 58.316 58.316 61.379 -3.063 RESID 73 (T): CB 69.118 69.118 71.328 -2.210 RESID 73 (T): H 9.220 9.220 8.886 0.334 RESID 74 (C): N 124.101 124.101 126.753 -2.652 RESID 74 (C): HA 5.076 5.076 5.102 -0.026 RESID 74 (C): CA 54.219 54.219 58.073 -3.854 RESID 74 (C): CB 27.012 27.012 28.936 -1.924 RESID 74 (C): H 8.958 8.958 8.260 0.698 RESID 75 (A): N 132.901 132.901 129.033 3.868 RESID 75 (A): HA 4.975 4.975 5.182 -0.207 RESID 75 (A): CA 47.826 47.826 49.882 -2.056 RESID 75 (A): CB 18.111 18.111 22.045 -3.934 RESID 75 (A): H 8.834 8.834 8.239 0.595 RESID 76 (G): N 110.691 110.691 108.467 2.224 RESID 76 (G): CA 41.784 41.784 44.575 -2.791 RESID 76 (G): H 8.265 8.265 8.256 0.009 RESID 77 (S): N 115.145 115.145 113.501 1.644 RESID 77 (S): HA 4.980 4.980 5.553 -0.573 RESID 77 (S): CA 54.022 54.022 56.686 -2.664 RESID 77 (S): CB 62.987 62.987 66.992 -4.005 RESID 77 (S): H 8.723 8.723 8.785 -0.062 RESID 78 (V): N 124.775 124.775 119.761 5.014 RESID 78 (V): HA 4.634 4.634 5.187 -0.553 RESID 78 (V): CA 58.437 58.437 60.697 -2.260 RESID 78 (V): CB 32.177 32.177 35.619 -3.442 RESID 78 (V): H 8.963 8.963 8.853 0.110 RESID 79 (S): N 118.951 118.951 119.165 -0.214 RESID 79 (S): HA 5.619 5.619 5.328 0.291 RESID 79 (S): CA 53.011 53.011 56.738 -3.727 RESID 79 (S): CB 64.197 64.197 66.564 -2.367 RESID 79 (S): H 8.661 8.661 9.046 -0.385 RESID 80 (S): N 114.750 114.750 115.203 -0.453 RESID 80 (S): HA 4.439 4.439 4.687 -0.248 RESID 80 (S): CA 56.198 56.198 56.589 -0.391 RESID 80 (S): CB 63.490 63.490 65.043 -1.553 RESID 80 (S): H 8.563 8.563 8.434 0.129 RESID 81 (I): N 120.003 120.003 118.652 1.351 RESID 81 (I): HA 4.576 4.576 4.614 -0.038 RESID 81 (I): CA 57.951 57.951 60.616 -2.665 RESID 81 (I): CB 36.011 36.011 36.954 -0.943 RESID 81 (I): H 8.366 8.366 8.598 -0.232 RESID 82 (S): N 119.139 119.139 118.406 0.733 RESID 82 (S): HA 4.158 4.158 4.775 -0.617 RESID 82 (S): CA 56.910 56.910 56.502 0.408 RESID 82 (S): CB 62.055 62.055 65.090 -3.035 RESID 82 (S): H 8.204 8.204 7.524 0.680 RESID 83 (E): N 118.350 118.350 119.692 -1.342 RESID 83 (E): HA 4.133 4.133 4.345 -0.212 RESID 83 (E): CA 53.267 53.267 56.099 -2.832 RESID 83 (E): CB 27.763 27.763 30.057 -2.294 RESID 83 (E): H 8.381 8.381 8.417 -0.036 RESID 84 (A): N 121.665 121.665 122.341 -0.676 RESID 84 (A): HA 3.542 3.542 4.085 -0.543 RESID 84 (A): CA 50.621 50.621 53.335 -2.714 RESID 84 (A): CB 16.540 16.540 19.069 -2.529 RESID 84 (A): H 8.482 8.482 8.354 0.128 RESID 85 (G): N 108.356 108.356 106.375 1.981 RESID 85 (G): CA 42.955 42.955 45.473 -2.518 RESID 85 (G): H 8.078 8.078 8.630 -0.552 RESID 86 (K): N 121.491 121.491 123.546 -2.055 RESID 86 (K): HA 4.638 4.638 4.305 0.333 RESID 86 (K): CA 51.073 51.073 56.136 -5.063 RESID 86 (K): CB 29.750 29.750 32.123 -2.373 RESID 86 (K): H 8.225 8.225 8.345 -0.120 RESID 87 (R): N 121.874 121.874 123.043 -1.169 RESID 87 (R): HA 5.673 5.673 5.280 0.393 RESID 87 (R): CA 52.139 52.139 55.034 -2.895 RESID 87 (R): CB 32.163 32.163 32.892 -0.729 RESID 87 (R): H 9.979 9.979 8.616 1.363 RESID 88 (L): N 125.264 125.264 119.686 5.578 RESID 88 (L): HA 4.562 4.562 5.099 -0.537 RESID 88 (L): CA 50.284 50.284 53.779 -3.495 RESID 88 (L): CB 42.309 42.309 46.586 -4.277 RESID 88 (L): H 8.756 8.756 8.287 0.469 RESID 89 (H): N 125.453 125.453 121.203 4.250 RESID 89 (H): HA 5.188 5.188 5.235 -0.047 RESID 89 (H): CA 51.389 51.389 55.277 -3.888 RESID 89 (H): CB 27.731 27.731 34.204 -6.473 RESID 89 (H): H 8.910 8.910 8.803 0.107 RESID 90 (I): N 126.486 126.486 124.341 2.145 RESID 90 (I): HA 5.020 5.020 4.944 0.076 RESID 90 (I): CA 55.642 55.642 59.424 -3.782 RESID 90 (I): CB 38.696 38.696 42.248 -3.552 RESID 90 (I): H 8.689 8.689 8.398 0.291 RESID 91 (T): N 123.200 123.200 122.555 0.645 RESID 91 (T): HA 5.017 5.017 4.788 0.229 RESID 91 (T): CA 58.555 58.555 61.273 -2.718 RESID 91 (T): CB 68.702 68.702 70.248 -1.546 RESID 91 (T): H 8.636 8.636 8.558 0.078 RESID 92 (V): N 127.071 127.071 123.855 3.216 RESID 92 (V): HA 5.018 5.018 4.965 0.053 RESID 92 (V): CA 57.969 57.969 60.990 -3.021 RESID 92 (V): CB 31.323 31.323 33.346 -2.022 RESID 92 (V): H 9.162 9.162 9.078 0.084 RESID 93 (I): N 127.095 127.095 126.080 1.015 RESID 93 (I): HA 4.461 4.461 4.964 -0.503 RESID 93 (I): CA 57.972 57.972 60.392 -2.420 RESID 93 (I): CB 38.929 38.929 41.971 -3.042 RESID 93 (I): H 9.313 9.313 9.072 0.241 RESID 94 (G): N 111.893 111.893 112.733 -0.840 RESID 94 (G): CA 41.781 41.781 43.545 -1.764 RESID 94 (G): H 8.577 8.577 8.868 -0.291 RESID 95 (Y): N 123.099 123.099 121.636 1.463 RESID 95 (Y): HA 5.399 5.399 5.434 -0.034 RESID 95 (Y): CA 54.052 54.052 56.815 -2.763 RESID 95 (Y): CB 41.285 41.285 43.649 -2.364 RESID 95 (Y): H 9.640 9.640 9.349 0.291 RESID 96 (I): N 116.705 116.705 120.006 -3.301 RESID 96 (I): HA 4.208 4.208 4.572 -0.364 RESID 96 (I): CA 58.977 58.977 60.146 -1.169 RESID 96 (I): CB 37.245 37.245 41.070 -3.825 RESID 96 (I): H 8.270 8.270 8.738 -0.468 RESID 97 (D): N 130.442 130.442 126.487 3.955 RESID 97 (D): HA 4.165 4.165 4.020 0.145 RESID 97 (D): CA 53.736 53.736 57.694 -3.958 RESID 97 (D): CB 36.870 36.870 40.560 -3.690 RESID 97 (D): H 9.849 9.849 9.032 0.817 RESID 98 (D): N 114.957 114.957 119.938 -4.981 RESID 98 (D): HA 4.694 4.694 4.839 -0.145 RESID 98 (D): CB 36.266 36.266 42.302 -6.036 RESID 98 (D): H 8.355 8.355 8.234 0.121 RESID 99 (K): N 121.680 121.680 119.987 1.693 RESID 99 (K): HA 4.590 4.590 4.744 -0.154 RESID 99 (K): CA 52.354 52.354 54.790 -2.436 RESID 99 (K): CB 30.958 30.958 36.233 -5.275 RESID 99 (K): H 8.049 8.049 8.375 -0.326 RESID 100 (E): N 127.574 127.574 123.098 4.476 RESID 100 (E): HA 3.804 3.804 3.571 0.233 RESID 100 (E): CA 54.562 54.562 56.403 -1.841 RESID 100 (E): CB 26.808 26.808 29.686 -2.878 RESID 100 (E): H 8.839 8.839 8.650 0.189 RESID 101 (V): N 120.606 120.606 120.961 -0.355 RESID 101 (V): HA 4.534 4.534 4.485 0.049 RESID 101 (V): CA 58.379 58.379 61.072 -2.693 RESID 101 (V): CB 31.223 31.223 33.388 -2.165 RESID 101 (V): H 8.997 8.997 8.823 0.174 RESID 102 (N): N 118.568 118.568 118.789 -0.221 RESID 102 (N): HA 4.782 4.782 4.969 -0.187 RESID 102 (N): CA 50.154 50.154 53.502 -3.348 RESID 102 (N): CB 38.848 38.848 42.015 -3.167 RESID 102 (N): H 7.598 7.598 7.794 -0.196 RESID 103 (R): N 120.366 120.366 122.645 -2.279 RESID 103 (R): HA 5.051 5.051 5.428 -0.377 RESID 103 (R): CA 52.900 52.900 55.740 -2.840 RESID 103 (R): CB 31.710 31.710 32.906 -1.196 RESID 103 (R): H 8.155 8.155 8.426 -0.271 RESID 104 (L): N 128.859 128.859 121.850 7.009 RESID 104 (L): HA 4.553 4.553 5.051 -0.498 RESID 104 (L): CA 51.272 51.272 53.486 -2.214 RESID 104 (L): CB 43.549 43.549 46.269 -2.720 RESID 104 (L): H 9.271 9.271 8.885 0.386 RESID 105 (E): N 125.663 125.663 118.781 6.882 RESID 105 (E): HA 5.179 5.179 5.153 0.026 RESID 105 (E): CA 51.966 51.966 55.064 -3.098 RESID 105 (E): CB 29.358 29.358 32.851 -3.493 RESID 105 (E): H 8.346 8.346 8.443 -0.097 RESID 106 (K): N 123.659 123.659 120.177 3.482 RESID 106 (K): HA 4.281 4.281 4.351 -0.070 RESID 106 (K): CA 51.118 51.118 55.358 -4.240 RESID 106 (K): CB 34.761 34.761 36.352 -1.591 RESID 106 (K): H 8.526 8.526 8.285 0.241 RESID 107 (E): N 121.917 121.917 121.014 0.903 RESID 107 (E): HA 4.949 4.949 4.417 0.532 RESID 107 (E): CA 51.404 51.404 54.792 -3.388 RESID 107 (E): CB 29.906 29.906 32.065 -2.159 RESID 107 (E): H 7.773 7.773 7.928 -0.155 RESID 108 (Y): N 124.981 124.981 122.702 2.279 RESID 108 (Y): HA 4.720 4.720 4.825 -0.105 RESID 108 (Y): CA 54.188 54.188 56.618 -2.430 RESID 108 (Y): CB 39.101 39.101 42.593 -3.492 RESID 108 (Y): H 9.031 9.031 8.033 0.998 RESID 109 (I): N 121.680 121.680 119.340 2.340 RESID 109 (I): HA 5.471 5.471 5.168 0.303 RESID 109 (I): CA 56.592 56.592 60.020 -3.429 RESID 109 (I): CB 38.728 38.728 42.590 -3.862 RESID 109 (I): H 8.475 8.475 8.451 0.024 RESID 110 (T): N 117.537 117.537 115.476 2.061 RESID 110 (T): HA 4.521 4.521 4.482 0.039 RESID 110 (T): CA 59.337 59.337 62.131 -2.794 RESID 110 (T): CB 67.143 67.143 69.927 -2.784 RESID 110 (T): H 9.180 9.180 8.682 0.498 RESID 111 (D): N 122.428 122.428 124.025 -1.597 RESID 111 (D): HA 4.721 4.721 4.646 0.075 RESID 111 (D): CA 50.135 50.135 53.997 -3.862 RESID 111 (D): CB 39.613 39.613 40.901 -1.288 RESID 111 (D): H 9.342 9.342 8.971 0.371 RESID 112 (G): N 110.714 110.714 108.064 2.650 RESID 112 (G): CA 43.084 43.084 44.730 -1.646 RESID 112 (G): H 8.333 8.333 8.483 -0.150 RESID 113 (N): N 119.462 119.462 120.070 -0.608 RESID 113 (N): HA 4.926 4.926 4.894 0.032 RESID 113 (N): CA 49.373 49.373 53.207 -3.834 RESID 113 (N): CB 37.377 37.377 39.383 -2.006 RESID 113 (N): H 8.210 8.210 8.735 -0.525 RESID 114 (T): N 117.962 117.962 115.157 2.805 RESID 114 (T): HA 4.136 4.136 4.167 -0.031 RESID 114 (T): CA 62.066 62.066 63.988 -1.922 RESID 114 (T): CB 66.489 66.489 69.124 -2.635 RESID 114 (T): H 8.436 8.436 8.273 0.163 RESID 115 (L): N 132.998 132.998 127.807 5.191 RESID 115 (L): HA 4.607 4.607 4.564 0.043 RESID 115 (L): CA 52.335 52.335 54.533 -2.198 RESID 115 (L): CB 41.546 41.546 43.577 -2.031 RESID 115 (L): H 8.789 8.789 8.365 0.424 RESID 116 (I): N 126.586 126.586 123.422 3.164 RESID 116 (I): HA 4.784 4.784 4.904 -0.120 RESID 116 (I): CA 58.270 58.270 60.051 -1.781 RESID 116 (I): CB 37.909 37.909 41.965 -4.056 RESID 116 (I): H 8.637 8.637 8.311 0.326 RESID 117 (E): N 127.084 127.084 123.821 3.263 RESID 117 (E): HA 4.830 4.830 4.830 -0.000 RESID 117 (E): CA 51.847 51.847 55.034 -3.187 RESID 117 (E): CB 32.299 32.299 34.731 -2.432 RESID 117 (E): H 8.933 8.933 8.519 0.414 RESID 118 (T): N 110.826 110.826 110.869 -0.043 RESID 118 (T): HA 5.190 5.190 5.453 -0.263 RESID 118 (T): CA 57.036 57.036 60.351 -3.315 RESID 118 (T): CB 69.888 69.888 71.591 -1.703 RESID 118 (T): H 8.664 8.664 8.441 0.223 RESID 119 (F): N 115.915 115.915 118.204 -2.289 RESID 119 (F): HA 4.999 4.999 5.016 -0.017 RESID 119 (F): CA 53.804 53.804 57.422 -3.618 RESID 119 (F): CB 39.787 39.787 41.810 -2.023 RESID 119 (F): H 8.087 8.087 8.913 -0.826 RESID 120 (S): N 114.953 114.953 115.050 -0.097 RESID 120 (S): HA 5.383 5.383 5.158 0.225 RESID 120 (S): CA 55.192 55.192 58.216 -3.024 RESID 120 (S): CB 62.113 62.113 66.144 -4.031 RESID 120 (S): H 8.627 8.627 8.507 0.120 RESID 121 (V): N 124.122 124.122 124.566 -0.444 RESID 121 (V): HA 4.349 4.349 4.447 -0.098 RESID 121 (V): CA 59.005 59.005 62.270 -3.265 RESID 121 (V): CB 34.127 34.127 34.432 -0.305 RESID 121 (V): H 8.866 8.866 8.620 0.246 RESID 122 (S): N 119.703 119.703 121.574 -1.871 RESID 122 (S): HA 5.598 5.598 5.395 0.203 RESID 122 (S): CA 53.065 53.065 57.025 -3.960 RESID 122 (S): CB 63.442 63.442 65.537 -2.095 RESID 122 (S): H 8.334 8.334 8.587 -0.253 RESID 123 (T): N 113.276 113.276 113.563 -0.287 RESID 123 (T): HA 4.093 4.093 4.488 -0.395 RESID 123 (T): CA 60.143 60.143 62.061 -1.918 RESID 123 (T): CB 64.437 64.437 69.517 -5.080 RESID 123 (T): H 8.898 8.898 9.220 -0.322 RESID 124 (K): N 119.191 119.191 119.669 -0.478 RESID 124 (K): HA 4.324 4.324 4.501 -0.177 RESID 124 (K): CA 53.486 53.486 56.327 -2.841 RESID 124 (K): CB 32.376 32.376 36.231 -3.855 RESID 124 (K): H 7.569 7.569 7.824 -0.255 RESID 125 (E): N 124.243 124.243 123.003 1.240 RESID 125 (E): HA 4.255 4.255 4.858 -0.603 RESID 125 (E): CA 53.830 53.830 55.627 -1.797 RESID 125 (E): CB 27.674 27.674 31.259 -3.585 RESID 125 (E): H 8.359 8.359 8.160 0.199 N HA C CA CB H RESID 3 (S): -1.327 -0.177 ----- -1.576 -3.453 0.245 RESID 4 (D): -0.019 0.006 ----- -2.399 -0.141 -0.122 RESID 5 (F): -3.056 -0.298 ----- -3.069 -3.016 0.110 RESID 6 (Q): -2.276 -0.309 ----- -1.908 -4.429 -0.044 RESID 7 (T): 2.290 0.373 ----- -2.676 -3.461 0.196 RESID 8 (G): 2.109 ----- ----- -1.261 ----- 1.114 RESID 9 (I): -4.720 -0.600 ----- -2.094 -2.276 0.440 RESID 10 (H): 5.517 -0.058 ----- -1.332 -1.435 -0.583 RESID 11 (K): 2.249 -0.058 ----- -2.351 -1.824 -0.271 RESID 12 (I): 4.132 0.102 ----- -3.769 -4.394 -0.473 RESID 13 (V): 2.370 -0.077 ----- -2.807 -2.660 -0.036 RESID 14 (I): 1.428 -0.226 ----- -2.080 -3.809 -0.047 RESID 15 (Q): 4.407 0.277 ----- -3.314 -3.805 0.367 RESID 16 (Q): -0.325 0.277 ----- -3.396 -3.181 0.333 RESID 17 (S): 1.023 -0.334 ----- -2.461 -3.015 -0.270 RESID 18 (G): -0.414 ----- ----- -3.313 ----- 0.437 RESID 19 (D): 3.976 0.317 ----- -2.197 -1.939 1.531 RESID 20 (T): -3.517 -0.499 ----- -1.774 -4.011 -0.031 RESID 21 (D): -2.905 0.135 ----- -3.913 -2.750 -0.291 RESID 22 (S): 2.962 -0.308 ----- -0.868 -3.099 0.392 RESID 23 (F): -0.646 -0.136 ----- -3.337 0.447 -0.054 RESID 24 (E): -5.919 0.018 ----- -3.446 -2.171 0.574 RESID 25 (V): 5.594 -0.080 ----- -2.754 -3.272 0.989 RESID 26 (S): -1.037 0.034 ----- -3.325 -2.651 0.009 RESID 27 (V): -6.954 0.498 ----- -3.368 0.290 -0.564 RESID 28 (S): -4.984 0.763 ----- -4.869 -1.355 -0.144 RESID 29 (I): 4.017 0.464 ----- -2.691 -1.688 0.997 RESID 30 (G): 0.442 ----- ----- -3.397 ----- 0.180 RESID 31 (G): 3.148 ----- ----- -1.977 ----- 1.626 RESID 32 (A): 1.717 -0.357 ----- -1.918 -1.884 -0.076 RESID 33 (D): 1.697 -1.028 ----- -3.217 -2.650 0.120 RESID 34 (K): -2.605 -0.282 ----- 0.293 -1.170 -0.359 RESID 35 (G): -2.672 ----- ----- -2.138 ----- 0.560 RESID 36 (G): 1.469 ----- ----- -3.618 ----- -0.109 RESID 37 (P): ----- 0.062 ----- -2.739 -2.838 ----- RESID 38 (A): 2.051 -0.301 ----- -2.928 -3.882 -0.636 RESID 39 (K): 0.940 -0.376 ----- -1.218 -1.911 -0.514 RESID 40 (L): -2.241 -0.024 ----- -2.942 -1.738 -0.977 RESID 41 (Y): -0.782 0.151 ----- -3.186 -2.839 -0.480 RESID 42 (N): -1.099 0.003 ----- -3.759 -3.719 -0.778 RESID 43 (D): -1.310 -0.452 ----- -1.657 -2.591 -0.194 RESID 44 (K): 0.136 -0.098 ----- -3.106 -1.945 -0.366 RESID 45 (G): -0.626 ----- ----- -2.817 ----- -0.133 RESID 46 (E): 0.489 -0.432 ----- -2.251 -4.458 0.016 RESID 47 (Y): 2.028 0.495 ----- -3.430 -2.689 -0.039 RESID 48 (I): 6.099 -0.116 ----- -2.468 -3.283 -0.183 RESID 49 (G): -2.741 ----- ----- -4.211 ----- -2.177 RESID 50 (D): 0.010 -0.103 ----- -3.104 -5.341 -0.363 RESID 51 (S): -0.981 -0.390 ----- -2.482 -3.939 0.085 RESID 52 (Y): 2.179 -0.027 ----- -2.471 -0.239 0.256 RESID 53 (S): 7.897 -0.132 ----- -3.412 -4.923 -0.460 RESID 54 (A): 1.883 -0.462 ----- -2.476 -1.933 -0.995 RESID 55 (Q): -5.925 0.174 ----- -2.881 -3.715 -0.611 RESID 56 (I): -2.663 0.177 ----- -3.479 -0.334 0.017 RESID 57 (R): 0.413 0.091 ----- -2.538 -1.853 0.758 RESID 58 (T): 1.120 -0.051 ----- -3.781 -4.080 -0.656 RESID 59 (A): -0.364 -0.020 ----- -1.661 -2.199 -0.076 RESID 60 (T): -0.498 0.436 ----- -2.969 -2.511 -0.045 RESID 61 (M): 2.826 -0.390 ----- -1.579 -4.976 -0.438 RESID 62 (S): 1.334 0.445 ----- -3.631 -1.815 -0.301 RESID 63 (C): 1.870 -0.090 ----- -2.163 -3.510 -0.056 RESID 64 (C): 3.197 0.293 ----- -3.296 -1.808 0.472 RESID 65 (T): -2.532 0.359 ----- -1.622 -1.441 -0.002 RESID 66 (N): -3.251 0.058 ----- -2.022 -4.374 1.179 RESID 67 (G): -3.244 ----- ----- -1.094 ----- -0.099 RESID 69 (A): 0.773 -0.280 ----- -1.223 -5.216 0.333 RESID 70 (F): -2.880 0.034 ----- -4.418 -4.099 0.521 RESID 71 (F): -2.023 -0.281 ----- -1.481 -2.454 -0.227 RESID 72 (M): -0.285 0.038 ----- -1.579 -0.991 -0.254 RESID 73 (T): -1.339 0.107 ----- -3.063 -2.210 0.334 RESID 74 (C): -2.652 -0.026 ----- -3.854 -1.924 0.698 RESID 75 (A): 3.868 -0.207 ----- -2.056 -3.934 0.595 RESID 76 (G): 2.224 ----- ----- -2.791 ----- 0.009 RESID 77 (S): 1.644 -0.573 ----- -2.664 -4.005 -0.062 RESID 78 (V): 5.014 -0.553 ----- -2.260 -3.442 0.110 RESID 79 (S): -0.214 0.291 ----- -3.727 -2.367 -0.385 RESID 80 (S): -0.453 -0.248 ----- -0.391 -1.553 0.129 RESID 81 (I): 1.351 -0.038 ----- -2.665 -0.943 -0.232 RESID 82 (S): 0.733 -0.617 ----- 0.408 -3.035 0.680 RESID 83 (E): -1.342 -0.212 ----- -2.832 -2.294 -0.036 RESID 84 (A): -0.676 -0.543 ----- -2.714 -2.529 0.128 RESID 85 (G): 1.981 ----- ----- -2.518 ----- -0.552 RESID 86 (K): -2.055 0.333 ----- -5.063 -2.373 -0.120 RESID 87 (R): -1.169 0.393 ----- -2.895 -0.729 1.363 RESID 88 (L): 5.578 -0.537 ----- -3.495 -4.277 0.469 RESID 89 (H): 4.250 -0.047 ----- -3.888 -6.473 0.107 RESID 90 (I): 2.145 0.076 ----- -3.782 -3.552 0.291 RESID 91 (T): 0.645 0.229 ----- -2.718 -1.546 0.078 RESID 92 (V): 3.216 0.053 ----- -3.021 -2.022 0.084 RESID 93 (I): 1.015 -0.503 ----- -2.420 -3.042 0.241 RESID 94 (G): -0.840 ----- ----- -1.764 ----- -0.291 RESID 95 (Y): 1.463 -0.034 ----- -2.763 -2.364 0.291 RESID 96 (I): -3.301 -0.364 ----- -1.169 -3.825 -0.468 RESID 97 (D): 3.955 0.145 ----- -3.958 -3.690 0.817 RESID 98 (D): -4.981 -0.145 ----- ----- -6.036 0.121 RESID 99 (K): 1.693 -0.154 ----- -2.436 -5.275 -0.326 RESID 100 (E): 4.476 0.233 ----- -1.841 -2.878 0.189 RESID 101 (V): -0.355 0.049 ----- -2.693 -2.165 0.174 RESID 102 (N): -0.221 -0.187 ----- -3.348 -3.167 -0.196 RESID 103 (R): -2.279 -0.377 ----- -2.840 -1.196 -0.271 RESID 104 (L): 7.009 -0.498 ----- -2.214 -2.720 0.386 RESID 105 (E): 6.882 0.026 ----- -3.098 -3.493 -0.097 RESID 106 (K): 3.482 -0.070 ----- -4.240 -1.591 0.241 RESID 107 (E): 0.903 0.532 ----- -3.388 -2.159 -0.155 RESID 108 (Y): 2.279 -0.105 ----- -2.430 -3.492 0.998 RESID 109 (I): 2.340 0.303 ----- -3.429 -3.862 0.024 RESID 110 (T): 2.061 0.039 ----- -2.794 -2.784 0.498 RESID 111 (D): -1.597 0.075 ----- -3.862 -1.288 0.371 RESID 112 (G): 2.650 ----- ----- -1.646 ----- -0.150 RESID 113 (N): -0.608 0.032 ----- -3.834 -2.006 -0.525 RESID 114 (T): 2.805 -0.031 ----- -1.922 -2.635 0.163 RESID 115 (L): 5.191 0.043 ----- -2.198 -2.031 0.424 RESID 116 (I): 3.164 -0.120 ----- -1.781 -4.056 0.326 RESID 117 (E): 3.263 -0.000 ----- -3.187 -2.432 0.414 RESID 118 (T): -0.043 -0.263 ----- -3.315 -1.703 0.223 RESID 119 (F): -2.289 -0.017 ----- -3.618 -2.023 -0.826 RESID 120 (S): -0.097 0.225 ----- -3.024 -4.031 0.120 RESID 121 (V): -0.444 -0.098 ----- -3.265 -0.305 0.246 RESID 122 (S): -1.871 0.203 ----- -3.960 -2.095 -0.253 RESID 123 (T): -0.287 -0.395 ----- -1.918 -5.080 -0.322 RESID 124 (K): -0.478 -0.177 ----- -2.841 -3.855 -0.255 RESID 125 (E): 1.240 -0.603 ----- -1.797 -3.585 0.199 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 121 Average Difference: -0.561 +/- 2.869 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 109 Average Difference: 0.065 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.844 ppm Count: 122 Average Difference: 2.682 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 3.068 ppm Count: 110 Average Difference: 2.774 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 121 Average Difference: -0.044 +/- 0.521 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.264 -1.566 RESID 2 (A): CB 16.688 16.688 19.508 -2.820 RESID 3 (S): N 113.663 113.663 117.005 -3.342 RESID 3 (S): HA 4.296 4.296 4.506 -0.210 RESID 3 (S): CA 55.573 55.573 57.820 -2.247 RESID 3 (S): CB 60.888 60.888 63.745 -2.857 RESID 3 (S): H 8.301 8.301 8.363 -0.062 RESID 4 (D): N 121.532 121.532 125.019 -3.487 RESID 4 (D): HA 4.394 4.394 4.593 -0.199 RESID 4 (D): CA 51.748 51.748 53.216 -1.468 RESID 4 (D): CB 38.614 38.614 41.736 -3.122 RESID 4 (D): H 7.874 7.874 7.790 0.084 RESID 5 (F): N 119.126 119.126 120.515 -1.389 RESID 5 (F): HA 4.535 4.535 4.733 -0.198 RESID 5 (F): CA 54.589 54.589 57.579 -2.990 RESID 5 (F): CB 37.079 37.079 40.174 -3.095 RESID 5 (F): H 7.832 7.832 8.318 -0.486 RESID 6 (Q): N 122.092 122.092 123.200 -1.108 RESID 6 (Q): HA 4.417 4.417 4.820 -0.403 RESID 6 (Q): CA 53.128 53.128 55.115 -1.987 RESID 6 (Q): CB 27.477 27.477 30.682 -3.205 RESID 6 (Q): H 8.447 8.447 8.555 -0.108 RESID 7 (T): N 114.717 114.717 113.383 1.334 RESID 7 (T): HA 5.035 5.035 4.657 0.378 RESID 7 (T): CA 57.906 57.906 60.840 -2.934 RESID 7 (T): CB 68.370 68.370 71.406 -3.036 RESID 7 (T): H 8.145 8.145 8.182 -0.037 RESID 8 (G): N 111.628 111.628 108.810 2.818 RESID 8 (G): CA 43.774 43.774 45.228 -1.454 RESID 8 (G): H 9.234 9.234 8.510 0.724 RESID 9 (I): N 119.585 119.585 123.465 -3.880 RESID 9 (I): HA 3.934 3.934 4.449 -0.515 RESID 9 (I): CA 58.907 58.907 60.639 -1.732 RESID 9 (I): CB 35.738 35.738 40.020 -4.282 RESID 9 (I): H 8.603 8.603 8.255 0.348 RESID 10 (H): N 133.616 133.616 125.552 8.064 RESID 10 (H): HA 5.185 5.185 5.551 -0.366 RESID 10 (H): CA 53.587 53.587 54.299 -0.712 RESID 10 (H): CB 30.817 30.817 33.299 -2.482 RESID 10 (H): H 8.599 8.599 8.669 -0.070 RESID 11 (K): N 122.949 122.949 120.565 2.384 RESID 11 (K): HA 5.236 5.236 5.011 0.225 RESID 11 (K): CA 52.748 52.748 55.910 -3.162 RESID 11 (K): CB 35.137 35.137 36.649 -1.512 RESID 11 (K): H 8.775 8.775 8.758 0.017 RESID 12 (I): N 125.260 125.260 124.349 0.911 RESID 12 (I): HA 5.273 5.273 5.039 0.234 RESID 12 (I): CA 55.780 55.780 60.079 -4.299 RESID 12 (I): CB 38.767 38.767 40.731 -1.964 RESID 12 (I): H 8.578 8.578 8.785 -0.207 RESID 13 (V): N 126.515 126.515 127.904 -1.389 RESID 13 (V): HA 4.795 4.795 4.636 0.159 RESID 13 (V): CA 58.115 58.115 61.925 -3.810 RESID 13 (V): CB 32.948 32.948 33.355 -0.407 RESID 13 (V): H 9.052 9.052 8.689 0.363 RESID 14 (I): N 125.803 125.803 123.966 1.837 RESID 14 (I): HA 5.008 5.008 4.871 0.137 RESID 14 (I): CA 57.539 57.539 59.996 -2.457 RESID 14 (I): CB 38.656 38.656 42.528 -3.872 RESID 14 (I): H 8.974 8.974 8.802 0.172 RESID 15 (Q): N 125.773 125.773 120.802 4.971 RESID 15 (Q): HA 5.433 5.433 5.168 0.265 RESID 15 (Q): CA 51.002 51.002 54.532 -3.530 RESID 15 (Q): CB 29.637 29.637 33.449 -3.812 RESID 15 (Q): H 9.244 9.244 8.805 0.439 RESID 16 (Q): N 119.832 119.832 118.633 1.199 RESID 16 (Q): HA 5.741 5.741 5.465 0.276 RESID 16 (Q): CA 50.572 50.572 54.214 -3.642 RESID 16 (Q): CB 30.039 30.039 33.350 -3.311 RESID 16 (Q): H 8.964 8.964 8.495 0.469 RESID 17 (S): N 115.201 115.201 115.091 0.110 RESID 17 (S): HA 4.526 4.526 4.943 -0.417 RESID 17 (S): CA 54.831 54.831 57.402 -2.571 RESID 17 (S): CB 62.930 62.930 66.047 -3.117 RESID 17 (S): H 8.770 8.770 8.797 -0.027 RESID 18 (G): N 109.321 109.321 111.225 -1.904 RESID 18 (G): CA 41.737 41.737 45.073 -3.336 RESID 18 (G): H 8.798 8.798 8.420 0.378 RESID 19 (D): N 128.121 128.121 125.191 2.930 RESID 19 (D): HA 5.071 5.071 4.857 0.214 RESID 19 (D): CA 51.251 51.251 53.240 -1.989 RESID 19 (D): CB 37.872 37.872 40.942 -3.070 RESID 19 (D): H 9.708 9.708 8.511 1.197 RESID 20 (T): N 111.610 111.610 116.023 -4.413 RESID 20 (T): HA 3.615 3.615 4.563 -0.948 RESID 20 (T): CA 63.331 63.331 61.088 2.243 RESID 20 (T): CB 64.873 64.873 69.851 -4.978 RESID 20 (T): H 8.136 8.136 8.211 -0.075 RESID 21 (D): N 118.304 118.304 120.316 -2.012 RESID 21 (D): HA 4.639 4.639 4.828 -0.189 RESID 21 (D): CA 52.945 52.945 55.458 -2.513 RESID 21 (D): CB 37.785 37.785 42.185 -4.400 RESID 21 (D): H 8.566 8.566 7.875 0.691 RESID 22 (S): N 114.253 114.253 113.578 0.675 RESID 22 (S): HA 4.384 4.384 4.575 -0.191 RESID 22 (S): CA 57.170 57.170 58.254 -1.084 RESID 22 (S): CB 61.441 61.441 63.974 -2.533 RESID 22 (S): H 8.076 8.076 8.176 -0.100 RESID 23 (F): N 119.853 119.853 121.545 -1.692 RESID 23 (F): HA 5.010 5.010 5.155 -0.145 RESID 23 (F): CA 53.272 53.272 55.071 -1.798 RESID 23 (F): CB 42.021 42.021 41.210 0.811 RESID 23 (F): H 7.611 7.611 7.804 -0.193 RESID 24 (E): N 119.255 119.255 129.222 -9.967 RESID 24 (E): HA 4.571 4.571 4.351 0.220 RESID 24 (E): CA 52.642 52.642 54.705 -2.063 RESID 24 (E): CB 28.881 28.881 28.444 0.437 RESID 24 (E): H 8.958 8.958 8.858 0.100 RESID 25 (V): N 130.637 130.637 125.062 5.575 RESID 25 (V): HA 4.859 4.859 4.016 0.843 RESID 25 (V): CA 58.548 58.548 62.720 -4.172 RESID 25 (V): CB 30.439 30.439 30.690 -0.251 RESID 25 (V): H 9.678 9.678 7.150 2.528 RESID 26 (S): N 122.555 122.555 123.104 -0.549 RESID 26 (S): HA 5.289 5.289 5.387 -0.098 RESID 26 (S): CA 54.088 54.088 57.089 -3.001 RESID 26 (S): CB 62.476 62.476 65.073 -2.598 RESID 26 (S): H 8.883 8.883 8.050 0.833 RESID 27 (V): N 113.682 113.682 119.746 -6.064 RESID 27 (V): HA 5.269 5.269 4.569 0.700 RESID 27 (V): CA 56.005 56.005 59.177 -3.172 RESID 27 (V): CB 34.158 34.158 34.716 -0.558 RESID 27 (V): H 8.493 8.493 9.185 -0.692 RESID 28 (S): N 116.852 116.852 116.559 0.293 RESID 28 (S): HA 5.410 5.410 4.859 0.551 RESID 28 (S): CA 54.633 54.633 56.769 -2.136 RESID 28 (S): CB 62.095 62.095 64.379 -2.284 RESID 28 (S): H 8.709 8.709 8.505 0.204 RESID 29 (I): N 128.765 128.765 123.418 5.347 RESID 29 (I): HA 5.224 5.224 4.531 0.693 RESID 29 (I): CA 57.247 57.247 60.053 -2.806 RESID 29 (I): CB 39.144 39.144 42.138 -2.994 RESID 29 (I): H 9.631 9.631 8.681 0.950 RESID 30 (G): N 112.478 112.478 110.847 1.631 RESID 30 (G): CA 42.140 42.140 45.261 -3.121 RESID 30 (G): H 8.095 8.095 7.828 0.267 RESID 31 (G): N 108.502 108.502 104.759 3.743 RESID 31 (G): CA 43.201 43.201 44.597 -1.396 RESID 31 (G): H 9.755 9.755 8.097 1.658 RESID 32 (A): N 122.020 122.020 119.763 2.257 RESID 32 (A): HA 4.967 4.967 5.128 -0.161 RESID 32 (A): CA 48.540 48.540 50.777 -2.237 RESID 32 (A): CB 21.078 21.078 22.845 -1.767 RESID 32 (A): H 7.338 7.338 7.353 -0.015 RESID 33 (D): N 121.217 121.217 119.762 1.455 RESID 33 (D): HA 3.680 3.680 4.361 -0.681 RESID 33 (D): CA 49.520 49.520 51.570 -2.050 RESID 33 (D): CB 40.840 40.840 44.032 -3.192 RESID 33 (D): H 8.945 8.945 8.697 0.248 RESID 34 (K): N 117.693 117.693 119.471 -1.778 RESID 34 (K): HA 4.017 4.017 4.441 -0.424 RESID 34 (K): CA 56.700 56.700 57.772 -1.072 RESID 34 (K): CB 29.772 29.772 32.685 -2.913 RESID 34 (K): H 8.200 8.200 8.015 0.185 RESID 35 (G): N 106.697 106.697 105.948 0.749 RESID 35 (G): CA 42.719 42.719 44.526 -1.807 RESID 35 (G): H 8.653 8.653 7.937 0.716 RESID 36 (G): N 110.824 110.824 109.557 1.267 RESID 36 (G): CA 41.099 41.099 44.597 -3.498 RESID 36 (G): H 7.601 7.601 7.609 -0.008 RESID 37 (P): HA 4.571 4.571 4.574 -0.003 RESID 37 (P): CA 60.012 60.012 62.526 -2.514 RESID 37 (P): CB 29.470 29.470 32.584 -3.114 RESID 38 (A): N 127.841 127.841 123.523 4.318 RESID 38 (A): HA 4.127 4.127 4.411 -0.284 RESID 38 (A): CA 48.117 48.117 50.720 -2.603 RESID 38 (A): CB 16.655 16.655 20.925 -4.270 RESID 38 (A): H 7.486 7.486 8.261 -0.775 RESID 39 (K): N 121.148 121.148 121.614 -0.466 RESID 39 (K): HA 4.115 4.115 4.607 -0.492 RESID 39 (K): CA 55.674 55.674 56.906 -1.232 RESID 39 (K): CB 31.223 31.223 32.949 -1.726 RESID 39 (K): H 8.042 8.042 8.564 -0.522 RESID 40 (L): N 118.817 118.817 120.993 -2.176 RESID 40 (L): HA 5.122 5.122 5.119 0.003 RESID 40 (L): CA 50.156 50.156 52.899 -2.743 RESID 40 (L): CB 42.172 42.172 43.193 -1.021 RESID 40 (L): H 7.901 7.901 8.617 -0.716 RESID 41 (Y): N 117.843 117.843 117.949 -0.106 RESID 41 (Y): HA 5.303 5.303 5.171 0.132 RESID 41 (Y): CA 53.394 53.394 56.802 -3.408 RESID 41 (Y): CB 39.419 39.419 42.035 -2.616 RESID 41 (Y): H 9.109 9.109 9.351 -0.242 RESID 42 (N): N 117.689 117.689 119.813 -2.124 RESID 42 (N): HA 4.984 4.984 4.832 0.152 RESID 42 (N): CA 48.001 48.001 51.595 -3.594 RESID 42 (N): CB 36.514 36.514 39.320 -2.806 RESID 42 (N): H 8.239 8.239 8.909 -0.670 RESID 43 (D): N 116.760 116.760 118.695 -1.935 RESID 43 (D): HA 4.170 4.170 4.514 -0.344 RESID 43 (D): CA 53.123 53.123 55.788 -2.665 RESID 43 (D): CB 37.355 37.355 39.522 -2.167 RESID 43 (D): H 8.650 8.650 8.689 -0.039 RESID 44 (K): N 118.108 118.108 118.074 0.034 RESID 44 (K): HA 4.359 4.359 4.416 -0.057 RESID 44 (K): CA 52.676 52.676 55.988 -3.312 RESID 44 (K): CB 30.170 30.170 33.111 -2.941 RESID 44 (K): H 7.505 7.505 8.100 -0.595 RESID 45 (G): N 108.163 108.163 108.605 -0.442 RESID 45 (G): CA 42.988 42.988 45.452 -2.464 RESID 45 (G): H 8.117 8.117 8.157 -0.040 RESID 46 (E): N 120.173 120.173 120.326 -0.153 RESID 46 (E): HA 4.345 4.345 4.634 -0.289 RESID 46 (E): CA 52.409 52.409 54.478 -2.070 RESID 46 (E): CB 27.408 27.408 31.346 -3.938 RESID 46 (E): H 7.884 7.884 8.432 -0.548 RESID 47 (Y): N 123.803 123.803 123.076 0.727 RESID 47 (Y): HA 4.351 4.351 4.397 -0.046 RESID 47 (Y): CA 54.317 54.317 56.414 -2.097 RESID 47 (Y): CB 35.858 35.858 39.418 -3.560 RESID 47 (Y): H 8.710 8.710 8.714 -0.004 RESID 48 (I): N 123.458 123.458 115.566 7.892 RESID 48 (I): HA 4.173 4.173 4.170 0.003 RESID 48 (I): CA 58.314 58.314 60.133 -1.819 RESID 48 (I): CB 36.129 36.129 39.000 -2.871 RESID 48 (I): H 8.416 8.416 8.062 0.354 RESID 49 (G): N 107.257 107.257 109.523 -2.266 RESID 49 (G): CA 41.367 41.367 45.070 -3.703 RESID 49 (G): H 5.472 5.472 7.446 -1.974 RESID 50 (D): N 116.887 116.887 115.141 1.746 RESID 50 (D): HA 5.043 5.043 5.043 -0.000 RESID 50 (D): CA 50.588 50.588 53.550 -2.962 RESID 50 (D): CB 37.448 37.448 42.643 -5.195 RESID 50 (D): H 8.234 8.234 8.542 -0.308 RESID 51 (S): N 112.664 112.664 113.706 -1.042 RESID 51 (S): HA 4.439 4.439 4.884 -0.445 RESID 51 (S): CA 55.489 55.489 58.102 -2.613 RESID 51 (S): CB 61.559 61.559 65.844 -4.285 RESID 51 (S): H 7.689 7.689 7.640 0.049 RESID 52 (Y): N 122.672 122.672 120.910 1.762 RESID 52 (Y): HA 4.732 4.732 4.781 -0.049 RESID 52 (Y): CA 55.168 55.168 57.604 -2.436 RESID 52 (Y): CB 38.599 38.599 38.879 -0.280 RESID 52 (Y): H 8.231 8.231 8.038 0.193 RESID 53 (S): N 123.803 123.803 116.924 6.879 RESID 53 (S): HA 5.429 5.429 5.354 0.075 RESID 53 (S): CA 53.508 53.508 57.551 -4.043 RESID 53 (S): CB 61.674 61.674 65.021 -3.347 RESID 53 (S): H 8.008 8.008 8.724 -0.716 RESID 54 (A): N 125.516 125.516 125.997 -0.481 RESID 54 (A): HA 4.289 4.289 4.744 -0.455 RESID 54 (A): CA 49.097 49.097 50.879 -1.782 RESID 54 (A): CB 20.259 20.259 22.367 -2.108 RESID 54 (A): H 8.089 8.089 9.084 -0.995 RESID 55 (Q): N 118.838 118.838 120.716 -1.878 RESID 55 (Q): HA 4.975 4.975 5.290 -0.316 RESID 55 (Q): CA 52.306 52.306 53.509 -1.203 RESID 55 (Q): CB 26.138 26.138 31.494 -5.356 RESID 55 (Q): H 8.100 8.100 8.562 -0.462 RESID 56 (I): N 124.748 124.748 127.819 -3.071 RESID 56 (I): HA 4.246 4.246 4.089 0.157 RESID 56 (I): CA 57.529 57.529 60.283 -2.754 RESID 56 (I): CB 34.915 34.915 35.186 -0.271 RESID 56 (I): H 8.910 8.910 8.537 0.373 RESID 57 (R): N 127.183 127.183 125.077 2.106 RESID 57 (R): HA 4.777 4.777 4.472 0.305 RESID 57 (R): CA 52.455 52.455 54.799 -2.344 RESID 57 (R): CB 28.839 28.839 30.306 -1.467 RESID 57 (R): H 8.979 8.979 8.073 0.905 RESID 58 (T): N 109.995 109.995 109.970 0.025 RESID 58 (T): HA 4.529 4.529 4.530 -0.001 RESID 58 (T): CA 57.124 57.124 60.136 -3.012 RESID 58 (T): CB 68.143 68.143 71.151 -3.008 RESID 58 (T): H 7.150 7.150 7.295 -0.145 RESID 59 (A): N 123.143 123.143 122.039 1.104 RESID 59 (A): HA 4.167 4.167 4.233 -0.066 RESID 59 (A): CA 52.603 52.603 53.886 -1.283 RESID 59 (A): CB 16.910 16.910 19.279 -2.369 RESID 59 (A): H 8.531 8.531 8.442 0.089 RESID 60 (T): N 105.988 105.988 107.608 -1.620 RESID 60 (T): HA 5.471 5.471 5.248 0.223 RESID 60 (T): CA 56.904 56.904 60.567 -3.663 RESID 60 (T): CB 69.111 69.111 71.411 -2.300 RESID 60 (T): H 7.521 7.521 7.583 -0.062 RESID 61 (M): N 124.706 124.706 122.574 2.132 RESID 61 (M): HA 4.641 4.641 4.970 -0.329 RESID 61 (M): CA 52.883 52.883 53.982 -1.099 RESID 61 (M): CB 32.345 32.345 37.031 -4.686 RESID 61 (M): H 8.758 8.758 9.233 -0.475 RESID 62 (S): N 117.004 117.004 116.792 0.212 RESID 62 (S): HA 5.551 5.551 5.173 0.378 RESID 62 (S): CA 54.255 54.255 58.046 -3.791 RESID 62 (S): CB 64.130 64.130 65.296 -1.167 RESID 62 (S): H 8.164 8.164 8.584 -0.420 RESID 63 (C): N 120.270 120.270 121.385 -1.115 RESID 63 (C): HA 5.075 5.075 5.242 -0.167 RESID 63 (C): CA 54.676 54.676 57.472 -2.796 RESID 63 (C): CB 28.679 28.679 32.566 -3.887 RESID 63 (C): H 8.537 8.537 8.491 0.046 RESID 64 (C): N 120.868 120.868 118.506 2.362 RESID 64 (C): HA 5.918 5.918 5.607 0.311 RESID 64 (C): CA 53.204 53.204 56.316 -3.112 RESID 64 (C): CB 30.216 30.216 31.710 -1.494 RESID 64 (C): H 9.307 9.307 8.797 0.510 RESID 65 (T): N 109.830 109.830 111.732 -1.902 RESID 65 (T): HA 5.426 5.426 5.213 0.213 RESID 65 (T): CA 58.465 58.465 60.137 -1.672 RESID 65 (T): CB 69.665 69.665 71.497 -1.832 RESID 65 (T): H 8.447 8.447 8.319 0.128 RESID 66 (N): N 114.459 114.459 118.438 -3.979 RESID 66 (N): HA 4.656 4.656 4.627 0.029 RESID 66 (N): CA 49.879 49.879 51.184 -1.305 RESID 66 (N): CB 36.267 36.267 38.732 -2.465 RESID 66 (N): H 9.300 9.300 8.609 0.691 RESID 67 (G): N 103.647 103.647 103.116 0.531 RESID 67 (G): CA 43.796 43.796 45.058 -1.262 RESID 67 (G): H 8.237 8.237 8.588 -0.351 RESID 69 (A): N 121.911 121.911 120.922 0.989 RESID 69 (A): HA 4.244 4.244 4.237 0.007 RESID 69 (A): CA 49.758 49.758 51.716 -1.958 RESID 69 (A): CB 17.376 17.376 20.858 -3.482 RESID 69 (A): H 7.677 7.677 7.192 0.485 RESID 70 (F): N 114.118 114.118 116.302 -2.184 RESID 70 (F): HA 4.965 4.965 4.992 -0.027 RESID 70 (F): CA 53.129 53.129 56.949 -3.820 RESID 70 (F): CB 37.917 37.917 42.835 -4.918 RESID 70 (F): H 8.549 8.549 8.638 -0.089 RESID 71 (F): N 110.252 110.252 114.070 -3.818 RESID 71 (F): HA 4.247 4.247 4.441 -0.194 RESID 71 (F): CA 54.475 54.475 56.094 -1.619 RESID 71 (F): CB 38.123 38.123 40.767 -2.644 RESID 71 (F): H 6.617 6.617 7.112 -0.495 RESID 72 (M): N 118.637 118.637 118.633 0.004 RESID 72 (M): HA 4.800 4.800 5.122 -0.322 RESID 72 (M): CA 53.108 53.108 54.056 -0.948 RESID 72 (M): CB 35.826 35.826 37.392 -1.567 RESID 72 (M): H 8.162 8.162 8.522 -0.360 RESID 73 (T): N 117.278 117.278 114.233 3.045 RESID 73 (T): HA 5.018 5.018 4.899 0.119 RESID 73 (T): CA 58.316 58.316 60.516 -2.200 RESID 73 (T): CB 69.118 69.118 71.308 -2.190 RESID 73 (T): H 9.220 9.220 8.766 0.454 RESID 74 (C): N 124.101 124.101 119.312 4.789 RESID 74 (C): HA 5.076 5.076 4.815 0.261 RESID 74 (C): CA 54.219 54.219 58.645 -4.426 RESID 74 (C): CB 27.012 27.012 27.986 -0.975 RESID 74 (C): H 8.958 8.958 8.312 0.646 RESID 75 (A): N 132.901 132.901 123.184 9.717 RESID 75 (A): HA 4.975 4.975 4.220 0.755 RESID 75 (A): CA 47.826 47.826 52.599 -4.774 RESID 75 (A): CB 18.111 18.111 19.371 -1.260 RESID 75 (A): H 8.834 8.834 7.859 0.975 RESID 76 (G): N 110.691 110.691 108.813 1.878 RESID 76 (G): CA 41.784 41.784 44.141 -2.357 RESID 76 (G): H 8.265 8.265 7.989 0.276 RESID 77 (S): N 115.145 115.145 113.208 1.937 RESID 77 (S): HA 4.980 4.980 5.140 -0.160 RESID 77 (S): CA 54.022 54.022 56.900 -2.878 RESID 77 (S): CB 62.987 62.987 66.609 -3.622 RESID 77 (S): H 8.723 8.723 8.642 0.081 RESID 78 (V): N 124.775 124.775 121.466 3.309 RESID 78 (V): HA 4.634 4.634 4.759 -0.125 RESID 78 (V): CA 58.437 58.437 60.892 -2.455 RESID 78 (V): CB 32.177 32.177 34.065 -1.887 RESID 78 (V): H 8.963 8.963 8.939 0.024 RESID 79 (S): N 118.951 118.951 122.054 -3.103 RESID 79 (S): HA 5.619 5.619 5.126 0.493 RESID 79 (S): CA 53.011 53.011 57.345 -4.334 RESID 79 (S): CB 64.197 64.197 65.738 -1.541 RESID 79 (S): H 8.661 8.661 8.667 -0.006 RESID 80 (S): N 114.750 114.750 118.570 -3.820 RESID 80 (S): HA 4.439 4.439 5.186 -0.747 RESID 80 (S): CA 56.198 56.198 55.598 0.600 RESID 80 (S): CB 63.490 63.490 65.060 -1.570 RESID 80 (S): H 8.563 8.563 8.499 0.064 RESID 81 (I): N 120.003 120.003 121.401 -1.398 RESID 81 (I): HA 4.576 4.576 4.599 -0.023 RESID 81 (I): CA 57.951 57.951 59.983 -2.032 RESID 81 (I): CB 36.011 36.011 37.845 -1.834 RESID 81 (I): H 8.366 8.366 8.586 -0.220 RESID 82 (S): N 119.139 119.139 116.859 2.280 RESID 82 (S): HA 4.158 4.158 4.485 -0.327 RESID 82 (S): CA 56.910 56.910 58.293 -1.383 RESID 82 (S): CB 62.055 62.055 65.193 -3.138 RESID 82 (S): H 8.204 8.204 7.766 0.438 RESID 83 (E): N 118.350 118.350 120.144 -1.794 RESID 83 (E): HA 4.133 4.133 4.334 -0.201 RESID 83 (E): CA 53.267 53.267 56.093 -2.826 RESID 83 (E): CB 27.763 27.763 30.207 -2.444 RESID 83 (E): H 8.381 8.381 8.638 -0.257 RESID 84 (A): N 121.665 121.665 122.800 -1.135 RESID 84 (A): HA 3.542 3.542 4.034 -0.492 RESID 84 (A): CA 50.621 50.621 53.496 -2.875 RESID 84 (A): CB 16.540 16.540 18.778 -2.238 RESID 84 (A): H 8.482 8.482 8.322 0.160 RESID 85 (G): N 108.356 108.356 108.866 -0.510 RESID 85 (G): CA 42.955 42.955 45.379 -2.424 RESID 85 (G): H 8.078 8.078 8.614 -0.536 RESID 86 (K): N 121.491 121.491 121.019 0.472 RESID 86 (K): HA 4.638 4.638 4.285 0.353 RESID 86 (K): CA 51.073 51.073 55.901 -4.828 RESID 86 (K): CB 29.750 29.750 33.116 -3.366 RESID 86 (K): H 8.225 8.225 8.158 0.067 RESID 87 (R): N 121.874 121.874 117.502 4.372 RESID 87 (R): HA 5.673 5.673 5.253 0.420 RESID 87 (R): CA 52.139 52.139 55.023 -2.884 RESID 87 (R): CB 32.163 32.163 34.118 -1.955 RESID 87 (R): H 9.979 9.979 8.356 1.623 RESID 88 (L): N 125.264 125.264 119.303 5.961 RESID 88 (L): HA 4.562 4.562 5.385 -0.823 RESID 88 (L): CA 50.284 50.284 54.732 -4.448 RESID 88 (L): CB 42.309 42.309 47.207 -4.898 RESID 88 (L): H 8.756 8.756 8.540 0.216 RESID 89 (H): N 125.453 125.453 123.049 2.404 RESID 89 (H): HA 5.188 5.188 5.245 -0.057 RESID 89 (H): CA 51.389 51.389 55.086 -3.697 RESID 89 (H): CB 27.731 27.731 32.864 -5.133 RESID 89 (H): H 8.910 8.910 8.729 0.181 RESID 90 (I): N 126.486 126.486 128.108 -1.622 RESID 90 (I): HA 5.020 5.020 4.789 0.231 RESID 90 (I): CA 55.642 55.642 60.173 -4.531 RESID 90 (I): CB 38.696 38.696 40.719 -2.023 RESID 90 (I): H 8.689 8.689 8.056 0.633 RESID 91 (T): N 123.200 123.200 122.145 1.055 RESID 91 (T): HA 5.017 5.017 4.741 0.276 RESID 91 (T): CA 58.555 58.555 61.561 -3.006 RESID 91 (T): CB 68.702 68.702 70.512 -1.810 RESID 91 (T): H 8.636 8.636 8.616 0.020 RESID 92 (V): N 127.071 127.071 123.357 3.714 RESID 92 (V): HA 5.018 5.018 4.708 0.310 RESID 92 (V): CA 57.969 57.969 61.261 -3.292 RESID 92 (V): CB 31.323 31.323 33.185 -1.862 RESID 92 (V): H 9.162 9.162 9.022 0.140 RESID 93 (I): N 127.095 127.095 126.287 0.808 RESID 93 (I): HA 4.461 4.461 4.923 -0.462 RESID 93 (I): CA 57.972 57.972 59.696 -1.724 RESID 93 (I): CB 38.929 38.929 41.801 -2.872 RESID 93 (I): H 9.313 9.313 7.935 1.378 RESID 94 (G): N 111.893 111.893 111.535 0.358 RESID 94 (G): CA 41.781 41.781 43.607 -1.826 RESID 94 (G): H 8.577 8.577 8.580 -0.003 RESID 95 (Y): N 123.099 123.099 118.506 4.593 RESID 95 (Y): HA 5.399 5.399 5.463 -0.064 RESID 95 (Y): CA 54.052 54.052 56.672 -2.619 RESID 95 (Y): CB 41.285 41.285 43.693 -2.408 RESID 95 (Y): H 9.640 9.640 9.188 0.452 RESID 96 (I): N 116.705 116.705 120.115 -3.410 RESID 96 (I): HA 4.208 4.208 4.484 -0.276 RESID 96 (I): CA 58.977 58.977 60.714 -1.737 RESID 96 (I): CB 37.245 37.245 41.806 -4.561 RESID 96 (I): H 8.270 8.270 8.721 -0.451 RESID 97 (D): N 130.442 130.442 130.113 0.329 RESID 97 (D): HA 4.165 4.165 4.174 -0.009 RESID 97 (D): CA 53.736 53.736 55.600 -1.864 RESID 97 (D): CB 36.870 36.870 40.207 -3.337 RESID 97 (D): H 9.849 9.849 8.969 0.880 RESID 98 (D): N 114.957 114.957 114.785 0.172 RESID 98 (D): HA 4.694 4.694 4.261 0.433 RESID 98 (D): CB 36.266 36.266 40.742 -4.476 RESID 98 (D): H 8.355 8.355 8.637 -0.282 RESID 99 (K): N 121.680 121.680 117.785 3.895 RESID 99 (K): HA 4.590 4.590 4.664 -0.074 RESID 99 (K): CA 52.354 52.354 54.990 -2.636 RESID 99 (K): CB 30.958 30.958 36.286 -5.328 RESID 99 (K): H 8.049 8.049 7.805 0.244 RESID 100 (E): N 127.574 127.574 121.085 6.489 RESID 100 (E): HA 3.804 3.804 4.390 -0.586 RESID 100 (E): CA 54.562 54.562 56.353 -1.792 RESID 100 (E): CB 26.808 26.808 30.450 -3.642 RESID 100 (E): H 8.839 8.839 8.699 0.140 RESID 101 (V): N 120.606 120.606 121.521 -0.915 RESID 101 (V): HA 4.534 4.534 4.458 0.076 RESID 101 (V): CA 58.379 58.379 61.831 -3.452 RESID 101 (V): CB 31.223 31.223 33.378 -2.155 RESID 101 (V): H 8.997 8.997 8.663 0.334 RESID 102 (N): N 118.568 118.568 118.810 -0.242 RESID 102 (N): HA 4.782 4.782 4.940 -0.158 RESID 102 (N): CA 50.154 50.154 53.028 -2.873 RESID 102 (N): CB 38.848 38.848 41.958 -3.110 RESID 102 (N): H 7.598 7.598 7.595 0.003 RESID 103 (R): N 120.366 120.366 120.182 0.184 RESID 103 (R): HA 5.051 5.051 5.242 -0.191 RESID 103 (R): CA 52.900 52.900 55.204 -2.304 RESID 103 (R): CB 31.710 31.710 32.554 -0.844 RESID 103 (R): H 8.155 8.155 8.413 -0.258 RESID 104 (L): N 128.859 128.859 119.694 9.165 RESID 104 (L): HA 4.553 4.553 5.033 -0.480 RESID 104 (L): CA 51.272 51.272 53.600 -2.328 RESID 104 (L): CB 43.549 43.549 45.742 -2.193 RESID 104 (L): H 9.271 9.271 8.847 0.424 RESID 105 (E): N 125.663 125.663 118.236 7.427 RESID 105 (E): HA 5.179 5.179 5.217 -0.038 RESID 105 (E): CA 51.966 51.966 55.002 -3.036 RESID 105 (E): CB 29.358 29.358 32.986 -3.628 RESID 105 (E): H 8.346 8.346 8.401 -0.055 RESID 106 (K): N 123.659 123.659 119.402 4.257 RESID 106 (K): HA 4.281 4.281 4.405 -0.124 RESID 106 (K): CA 51.118 51.118 54.909 -3.791 RESID 106 (K): CB 34.761 34.761 36.145 -1.384 RESID 106 (K): H 8.526 8.526 8.226 0.300 RESID 107 (E): N 121.917 121.917 121.235 0.682 RESID 107 (E): HA 4.949 4.949 4.745 0.204 RESID 107 (E): CA 51.404 51.404 54.795 -3.391 RESID 107 (E): CB 29.906 29.906 31.826 -1.920 RESID 107 (E): H 7.773 7.773 8.057 -0.284 RESID 108 (Y): N 124.981 124.981 123.244 1.737 RESID 108 (Y): HA 4.720 4.720 4.734 -0.014 RESID 108 (Y): CA 54.188 54.188 56.456 -2.268 RESID 108 (Y): CB 39.101 39.101 42.037 -2.936 RESID 108 (Y): H 9.031 9.031 8.262 0.769 RESID 109 (I): N 121.680 121.680 119.518 2.162 RESID 109 (I): HA 5.471 5.471 4.793 0.678 RESID 109 (I): CA 56.592 56.592 60.087 -3.495 RESID 109 (I): CB 38.728 38.728 42.496 -3.768 RESID 109 (I): H 8.475 8.475 8.474 0.001 RESID 110 (T): N 117.537 117.537 116.348 1.189 RESID 110 (T): HA 4.521 4.521 4.548 -0.027 RESID 110 (T): CA 59.337 59.337 60.721 -1.384 RESID 110 (T): CB 67.143 67.143 70.292 -3.149 RESID 110 (T): H 9.180 9.180 8.400 0.780 RESID 111 (D): N 122.428 122.428 125.195 -2.767 RESID 111 (D): HA 4.721 4.721 4.706 0.015 RESID 111 (D): CA 50.135 50.135 54.422 -4.287 RESID 111 (D): CB 39.613 39.613 41.489 -1.876 RESID 111 (D): H 9.342 9.342 8.810 0.532 RESID 112 (G): N 110.714 110.714 107.577 3.137 RESID 112 (G): CA 43.084 43.084 44.940 -1.856 RESID 112 (G): H 8.333 8.333 8.504 -0.171 RESID 113 (N): N 119.462 119.462 118.740 0.722 RESID 113 (N): HA 4.926 4.926 4.998 -0.072 RESID 113 (N): CA 49.373 49.373 52.382 -3.009 RESID 113 (N): CB 37.377 37.377 39.560 -2.183 RESID 113 (N): H 8.210 8.210 7.925 0.285 RESID 114 (T): N 117.962 117.962 115.677 2.285 RESID 114 (T): HA 4.136 4.136 4.279 -0.143 RESID 114 (T): CA 62.066 62.066 62.730 -0.664 RESID 114 (T): CB 66.489 66.489 68.761 -2.272 RESID 114 (T): H 8.436 8.436 8.293 0.143 RESID 115 (L): N 132.998 132.998 129.128 3.870 RESID 115 (L): HA 4.607 4.607 4.367 0.240 RESID 115 (L): CA 52.335 52.335 55.542 -3.207 RESID 115 (L): CB 41.546 41.546 42.923 -1.377 RESID 115 (L): H 8.789 8.789 8.319 0.470 RESID 116 (I): N 126.586 126.586 123.339 3.247 RESID 116 (I): HA 4.784 4.784 4.895 -0.111 RESID 116 (I): CA 58.270 58.270 60.243 -1.973 RESID 116 (I): CB 37.909 37.909 41.772 -3.863 RESID 116 (I): H 8.637 8.637 8.108 0.529 RESID 117 (E): N 127.084 127.084 125.462 1.622 RESID 117 (E): HA 4.830 4.830 4.890 -0.060 RESID 117 (E): CA 51.847 51.847 54.739 -2.892 RESID 117 (E): CB 32.299 32.299 34.891 -2.592 RESID 117 (E): H 8.933 8.933 8.873 0.060 RESID 118 (T): N 110.826 110.826 111.240 -0.414 RESID 118 (T): HA 5.190 5.190 5.301 -0.111 RESID 118 (T): CA 57.036 57.036 60.703 -3.667 RESID 118 (T): CB 69.888 69.888 71.374 -1.486 RESID 118 (T): H 8.664 8.664 8.431 0.234 RESID 119 (F): N 115.915 115.915 118.982 -3.067 RESID 119 (F): HA 4.999 4.999 5.029 -0.030 RESID 119 (F): CA 53.804 53.804 57.191 -3.387 RESID 119 (F): CB 39.787 39.787 41.417 -1.630 RESID 119 (F): H 8.087 8.087 8.687 -0.600 RESID 120 (S): N 114.953 114.953 115.556 -0.603 RESID 120 (S): HA 5.383 5.383 4.728 0.655 RESID 120 (S): CA 55.192 55.192 58.160 -2.968 RESID 120 (S): CB 62.113 62.113 65.377 -3.264 RESID 120 (S): H 8.627 8.627 8.366 0.261 RESID 121 (V): N 124.122 124.122 124.384 -0.262 RESID 121 (V): HA 4.349 4.349 4.441 -0.092 RESID 121 (V): CA 59.005 59.005 62.164 -3.159 RESID 121 (V): CB 34.127 34.127 33.922 0.205 RESID 121 (V): H 8.866 8.866 8.427 0.439 RESID 122 (S): N 119.703 119.703 121.734 -2.031 RESID 122 (S): HA 5.598 5.598 5.173 0.425 RESID 122 (S): CA 53.065 53.065 57.516 -4.451 RESID 122 (S): CB 63.442 63.442 65.170 -1.728 RESID 122 (S): H 8.334 8.334 8.567 -0.233 RESID 123 (T): N 113.276 113.276 112.786 0.490 RESID 123 (T): HA 4.093 4.093 4.634 -0.541 RESID 123 (T): CA 60.143 60.143 61.578 -1.435 RESID 123 (T): CB 64.437 64.437 69.195 -4.758 RESID 123 (T): H 8.898 8.898 8.888 0.010 RESID 124 (K): N 119.191 119.191 121.212 -2.021 RESID 124 (K): HA 4.324 4.324 4.551 -0.227 RESID 124 (K): CA 53.486 53.486 56.960 -3.474 RESID 124 (K): CB 32.376 32.376 34.584 -2.208 RESID 124 (K): H 7.569 7.569 7.675 -0.106 RESID 125 (E): N 124.243 124.243 121.357 2.886 RESID 125 (E): HA 4.255 4.255 4.648 -0.393 RESID 125 (E): CA 53.830 53.830 56.386 -2.556 RESID 125 (E): CB 27.674 27.674 31.458 -3.784 RESID 125 (E): H 8.359 8.359 8.381 -0.022 N HA C CA CB H RESID 3 (S): -3.342 -0.210 ----- -2.247 -2.857 -0.062 RESID 4 (D): -3.487 -0.199 ----- -1.468 -3.122 0.084 RESID 5 (F): -1.389 -0.198 ----- -2.990 -3.095 -0.486 RESID 6 (Q): -1.108 -0.403 ----- -1.987 -3.205 -0.108 RESID 7 (T): 1.334 0.378 ----- -2.934 -3.036 -0.037 RESID 8 (G): 2.818 ----- ----- -1.454 ----- 0.724 RESID 9 (I): -3.880 -0.515 ----- -1.732 -4.282 0.348 RESID 10 (H): 8.064 -0.366 ----- -0.712 -2.482 -0.070 RESID 11 (K): 2.384 0.225 ----- -3.162 -1.512 0.017 RESID 12 (I): 0.911 0.234 ----- -4.299 -1.964 -0.207 RESID 13 (V): -1.389 0.159 ----- -3.810 -0.407 0.363 RESID 14 (I): 1.837 0.137 ----- -2.457 -3.872 0.172 RESID 15 (Q): 4.971 0.265 ----- -3.530 -3.812 0.439 RESID 16 (Q): 1.199 0.276 ----- -3.642 -3.311 0.469 RESID 17 (S): 0.110 -0.417 ----- -2.571 -3.117 -0.027 RESID 18 (G): -1.904 ----- ----- -3.336 ----- 0.378 RESID 19 (D): 2.930 0.214 ----- -1.989 -3.070 1.197 RESID 20 (T): -4.413 -0.948 ----- 2.243 -4.978 -0.075 RESID 21 (D): -2.012 -0.189 ----- -2.513 -4.400 0.691 RESID 22 (S): 0.675 -0.191 ----- -1.084 -2.533 -0.100 RESID 23 (F): -1.692 -0.145 ----- -1.798 0.811 -0.193 RESID 24 (E): -9.967 0.220 ----- -2.063 0.437 0.100 RESID 25 (V): 5.575 0.843 ----- -4.172 -0.251 2.528 RESID 26 (S): -0.549 -0.098 ----- -3.001 -2.598 0.833 RESID 27 (V): -6.064 0.700 ----- -3.172 -0.558 -0.692 RESID 28 (S): 0.293 0.551 ----- -2.136 -2.284 0.204 RESID 29 (I): 5.347 0.693 ----- -2.806 -2.994 0.950 RESID 30 (G): 1.631 ----- ----- -3.121 ----- 0.267 RESID 31 (G): 3.743 ----- ----- -1.396 ----- 1.658 RESID 32 (A): 2.257 -0.161 ----- -2.237 -1.767 -0.015 RESID 33 (D): 1.455 -0.681 ----- -2.050 -3.192 0.248 RESID 34 (K): -1.778 -0.424 ----- -1.072 -2.913 0.185 RESID 35 (G): 0.749 ----- ----- -1.807 ----- 0.716 RESID 36 (G): 1.267 ----- ----- -3.498 ----- -0.008 RESID 37 (P): ----- -0.003 ----- -2.514 -3.114 ----- RESID 38 (A): 4.318 -0.284 ----- -2.603 -4.270 -0.775 RESID 39 (K): -0.466 -0.492 ----- -1.232 -1.726 -0.522 RESID 40 (L): -2.176 0.003 ----- -2.743 -1.021 -0.716 RESID 41 (Y): -0.106 0.132 ----- -3.408 -2.616 -0.242 RESID 42 (N): -2.124 0.152 ----- -3.594 -2.806 -0.670 RESID 43 (D): -1.935 -0.344 ----- -2.665 -2.167 -0.039 RESID 44 (K): 0.034 -0.057 ----- -3.312 -2.941 -0.595 RESID 45 (G): -0.442 ----- ----- -2.464 ----- -0.040 RESID 46 (E): -0.153 -0.289 ----- -2.070 -3.938 -0.548 RESID 47 (Y): 0.727 -0.046 ----- -2.097 -3.560 -0.004 RESID 48 (I): 7.892 0.003 ----- -1.819 -2.871 0.354 RESID 49 (G): -2.266 ----- ----- -3.703 ----- -1.974 RESID 50 (D): 1.746 -0.000 ----- -2.962 -5.195 -0.308 RESID 51 (S): -1.042 -0.445 ----- -2.613 -4.285 0.049 RESID 52 (Y): 1.762 -0.049 ----- -2.436 -0.280 0.193 RESID 53 (S): 6.879 0.075 ----- -4.043 -3.347 -0.716 RESID 54 (A): -0.481 -0.455 ----- -1.782 -2.108 -0.995 RESID 55 (Q): -1.878 -0.316 ----- -1.203 -5.356 -0.462 RESID 56 (I): -3.071 0.157 ----- -2.754 -0.271 0.373 RESID 57 (R): 2.106 0.305 ----- -2.344 -1.467 0.905 RESID 58 (T): 0.025 -0.001 ----- -3.012 -3.008 -0.145 RESID 59 (A): 1.104 -0.066 ----- -1.283 -2.369 0.089 RESID 60 (T): -1.620 0.223 ----- -3.663 -2.300 -0.062 RESID 61 (M): 2.132 -0.329 ----- -1.099 -4.686 -0.475 RESID 62 (S): 0.212 0.378 ----- -3.791 -1.167 -0.420 RESID 63 (C): -1.115 -0.167 ----- -2.796 -3.887 0.046 RESID 64 (C): 2.362 0.311 ----- -3.112 -1.494 0.510 RESID 65 (T): -1.902 0.213 ----- -1.672 -1.832 0.128 RESID 66 (N): -3.979 0.029 ----- -1.305 -2.465 0.691 RESID 67 (G): 0.531 ----- ----- -1.262 ----- -0.351 RESID 69 (A): 0.989 0.007 ----- -1.958 -3.482 0.485 RESID 70 (F): -2.184 -0.027 ----- -3.820 -4.918 -0.089 RESID 71 (F): -3.818 -0.194 ----- -1.619 -2.644 -0.495 RESID 72 (M): 0.004 -0.322 ----- -0.948 -1.567 -0.360 RESID 73 (T): 3.045 0.119 ----- -2.200 -2.190 0.454 RESID 74 (C): 4.789 0.261 ----- -4.426 -0.975 0.646 RESID 75 (A): 9.717 0.755 ----- -4.774 -1.260 0.975 RESID 76 (G): 1.878 ----- ----- -2.357 ----- 0.276 RESID 77 (S): 1.937 -0.160 ----- -2.878 -3.622 0.081 RESID 78 (V): 3.309 -0.125 ----- -2.455 -1.887 0.024 RESID 79 (S): -3.103 0.493 ----- -4.334 -1.541 -0.006 RESID 80 (S): -3.820 -0.747 ----- 0.600 -1.570 0.064 RESID 81 (I): -1.398 -0.023 ----- -2.032 -1.834 -0.220 RESID 82 (S): 2.280 -0.327 ----- -1.383 -3.138 0.438 RESID 83 (E): -1.794 -0.201 ----- -2.826 -2.444 -0.257 RESID 84 (A): -1.135 -0.492 ----- -2.875 -2.238 0.160 RESID 85 (G): -0.510 ----- ----- -2.424 ----- -0.536 RESID 86 (K): 0.472 0.353 ----- -4.828 -3.366 0.067 RESID 87 (R): 4.372 0.420 ----- -2.884 -1.955 1.623 RESID 88 (L): 5.961 -0.823 ----- -4.448 -4.898 0.216 RESID 89 (H): 2.404 -0.057 ----- -3.697 -5.133 0.181 RESID 90 (I): -1.622 0.231 ----- -4.531 -2.023 0.633 RESID 91 (T): 1.055 0.276 ----- -3.006 -1.810 0.020 RESID 92 (V): 3.714 0.310 ----- -3.292 -1.862 0.140 RESID 93 (I): 0.808 -0.462 ----- -1.724 -2.872 1.378 RESID 94 (G): 0.358 ----- ----- -1.826 ----- -0.003 RESID 95 (Y): 4.593 -0.064 ----- -2.619 -2.408 0.452 RESID 96 (I): -3.410 -0.276 ----- -1.737 -4.561 -0.451 RESID 97 (D): 0.329 -0.009 ----- -1.864 -3.337 0.880 RESID 98 (D): 0.172 0.433 ----- ----- -4.476 -0.282 RESID 99 (K): 3.895 -0.074 ----- -2.636 -5.328 0.244 RESID 100 (E): 6.489 -0.586 ----- -1.792 -3.642 0.140 RESID 101 (V): -0.915 0.076 ----- -3.452 -2.155 0.334 RESID 102 (N): -0.242 -0.158 ----- -2.873 -3.110 0.003 RESID 103 (R): 0.184 -0.191 ----- -2.304 -0.844 -0.258 RESID 104 (L): 9.165 -0.480 ----- -2.328 -2.193 0.424 RESID 105 (E): 7.427 -0.038 ----- -3.036 -3.628 -0.055 RESID 106 (K): 4.257 -0.124 ----- -3.791 -1.384 0.300 RESID 107 (E): 0.682 0.204 ----- -3.391 -1.920 -0.284 RESID 108 (Y): 1.737 -0.014 ----- -2.268 -2.936 0.769 RESID 109 (I): 2.162 0.678 ----- -3.495 -3.768 0.001 RESID 110 (T): 1.189 -0.027 ----- -1.384 -3.149 0.780 RESID 111 (D): -2.767 0.015 ----- -4.287 -1.876 0.532 RESID 112 (G): 3.137 ----- ----- -1.856 ----- -0.171 RESID 113 (N): 0.722 -0.072 ----- -3.009 -2.183 0.285 RESID 114 (T): 2.285 -0.143 ----- -0.664 -2.272 0.143 RESID 115 (L): 3.870 0.240 ----- -3.207 -1.377 0.470 RESID 116 (I): 3.247 -0.111 ----- -1.973 -3.863 0.529 RESID 117 (E): 1.622 -0.060 ----- -2.892 -2.592 0.060 RESID 118 (T): -0.414 -0.111 ----- -3.667 -1.486 0.234 RESID 119 (F): -3.067 -0.030 ----- -3.387 -1.630 -0.600 RESID 120 (S): -0.603 0.655 ----- -2.968 -3.264 0.261 RESID 121 (V): -0.262 -0.092 ----- -3.159 0.205 0.439 RESID 122 (S): -2.031 0.425 ----- -4.451 -1.728 -0.233 RESID 123 (T): 0.490 -0.541 ----- -1.435 -4.758 0.010 RESID 124 (K): -2.021 -0.227 ----- -3.474 -2.208 -0.106 RESID 125 (E): 2.886 -0.393 ----- -2.556 -3.784 -0.022 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 121 Average Difference: -0.712 +/- 3.137 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 109 Average Difference: 0.032 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.791 ppm Count: 122 Average Difference: 2.572 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 2.938 ppm Count: 110 Average Difference: 2.642 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 121 Average Difference: -0.120 +/- 0.557 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.307 -1.609 RESID 2 (A): CB 16.688 16.688 21.097 -4.409 RESID 3 (S): N 113.663 113.663 114.654 -0.991 RESID 3 (S): HA 4.296 4.296 4.623 -0.327 RESID 3 (S): CA 55.573 55.573 57.155 -1.582 RESID 3 (S): CB 60.888 60.888 64.409 -3.521 RESID 3 (S): H 8.301 8.301 8.572 -0.271 RESID 4 (D): N 121.532 121.532 119.823 1.709 RESID 4 (D): HA 4.394 4.394 4.408 -0.014 RESID 4 (D): CA 51.748 51.748 54.187 -2.439 RESID 4 (D): CB 38.614 38.614 41.152 -2.538 RESID 4 (D): H 7.874 7.874 8.153 -0.279 RESID 5 (F): N 119.126 119.126 118.394 0.732 RESID 5 (F): HA 4.535 4.535 4.758 -0.223 RESID 5 (F): CA 54.589 54.589 57.666 -3.077 RESID 5 (F): CB 37.079 37.079 40.642 -3.563 RESID 5 (F): H 7.832 7.832 8.133 -0.301 RESID 6 (Q): N 122.092 122.092 126.642 -4.550 RESID 6 (Q): HA 4.417 4.417 4.850 -0.433 RESID 6 (Q): CA 53.128 53.128 55.372 -2.244 RESID 6 (Q): CB 27.477 27.477 30.659 -3.182 RESID 6 (Q): H 8.447 8.447 9.046 -0.599 RESID 7 (T): N 114.717 114.717 114.822 -0.105 RESID 7 (T): HA 5.035 5.035 4.550 0.485 RESID 7 (T): CA 57.906 57.906 61.952 -4.046 RESID 7 (T): CB 68.370 68.370 69.835 -1.465 RESID 7 (T): H 8.145 8.145 8.285 -0.140 RESID 8 (G): N 111.628 111.628 110.312 1.316 RESID 8 (G): CA 43.774 43.774 45.945 -2.171 RESID 8 (G): H 9.234 9.234 8.333 0.901 RESID 9 (I): N 119.585 119.585 121.469 -1.884 RESID 9 (I): HA 3.934 3.934 4.888 -0.954 RESID 9 (I): CA 58.907 58.907 60.386 -1.479 RESID 9 (I): CB 35.738 35.738 41.465 -5.727 RESID 9 (I): H 8.603 8.603 7.958 0.645 RESID 10 (H): N 133.616 133.616 126.865 6.751 RESID 10 (H): HA 5.185 5.185 5.416 -0.231 RESID 10 (H): CA 53.587 53.587 55.358 -1.771 RESID 10 (H): CB 30.817 30.817 31.970 -1.153 RESID 10 (H): H 8.599 8.599 8.609 -0.010 RESID 11 (K): N 122.949 122.949 118.952 3.997 RESID 11 (K): HA 5.236 5.236 5.315 -0.079 RESID 11 (K): CA 52.748 52.748 54.209 -1.461 RESID 11 (K): CB 35.137 35.137 36.166 -1.029 RESID 11 (K): H 8.775 8.775 9.096 -0.321 RESID 12 (I): N 125.260 125.260 119.899 5.361 RESID 12 (I): HA 5.273 5.273 5.171 0.102 RESID 12 (I): CA 55.780 55.780 58.976 -3.196 RESID 12 (I): CB 38.767 38.767 42.053 -3.287 RESID 12 (I): H 8.578 8.578 9.052 -0.474 RESID 13 (V): N 126.515 126.515 124.458 2.057 RESID 13 (V): HA 4.795 4.795 4.844 -0.049 RESID 13 (V): CA 58.115 58.115 61.187 -3.072 RESID 13 (V): CB 32.948 32.948 35.605 -2.657 RESID 13 (V): H 9.052 9.052 8.999 0.053 RESID 14 (I): N 125.803 125.803 125.458 0.345 RESID 14 (I): HA 5.008 5.008 5.072 -0.064 RESID 14 (I): CA 57.539 57.539 59.647 -2.108 RESID 14 (I): CB 38.656 38.656 42.250 -3.594 RESID 14 (I): H 8.974 8.974 8.902 0.072 RESID 15 (Q): N 125.773 125.773 121.047 4.726 RESID 15 (Q): HA 5.433 5.433 4.972 0.461 RESID 15 (Q): CA 51.002 51.002 54.817 -3.815 RESID 15 (Q): CB 29.637 29.637 33.467 -3.830 RESID 15 (Q): H 9.244 9.244 8.815 0.429 RESID 16 (Q): N 119.832 119.832 118.366 1.466 RESID 16 (Q): HA 5.741 5.741 5.461 0.280 RESID 16 (Q): CA 50.572 50.572 54.657 -4.085 RESID 16 (Q): CB 30.039 30.039 32.920 -2.881 RESID 16 (Q): H 8.964 8.964 8.442 0.522 RESID 17 (S): N 115.201 115.201 116.313 -1.112 RESID 17 (S): HA 4.526 4.526 4.822 -0.296 RESID 17 (S): CA 54.831 54.831 57.781 -2.950 RESID 17 (S): CB 62.930 62.930 65.940 -3.010 RESID 17 (S): H 8.770 8.770 8.147 0.623 RESID 18 (G): N 109.321 109.321 110.177 -0.856 RESID 18 (G): CA 41.737 41.737 44.811 -3.074 RESID 18 (G): H 8.798 8.798 8.258 0.540 RESID 19 (D): N 128.121 128.121 125.285 2.836 RESID 19 (D): HA 5.071 5.071 4.518 0.553 RESID 19 (D): CA 51.251 51.251 53.717 -2.466 RESID 19 (D): CB 37.872 37.872 39.136 -1.264 RESID 19 (D): H 9.708 9.708 8.296 1.412 RESID 20 (T): N 111.610 111.610 114.721 -3.111 RESID 20 (T): HA 3.615 3.615 3.018 0.597 RESID 20 (T): CA 63.331 63.331 61.885 1.446 RESID 20 (T): CB 64.873 64.873 66.976 -2.103 RESID 20 (T): H 8.136 8.136 7.959 0.177 RESID 21 (D): N 118.304 118.304 120.870 -2.566 RESID 21 (D): HA 4.639 4.639 4.758 -0.119 RESID 21 (D): CA 52.945 52.945 54.619 -1.674 RESID 21 (D): CB 37.785 37.785 41.939 -4.154 RESID 21 (D): H 8.566 8.566 8.360 0.206 RESID 22 (S): N 114.253 114.253 116.535 -2.282 RESID 22 (S): HA 4.384 4.384 4.855 -0.471 RESID 22 (S): CA 57.170 57.170 58.514 -1.345 RESID 22 (S): CB 61.441 61.441 63.971 -2.530 RESID 22 (S): H 8.076 8.076 8.009 0.067 RESID 23 (F): N 119.853 119.853 117.885 1.968 RESID 23 (F): HA 5.010 5.010 5.518 -0.508 RESID 23 (F): CA 53.272 53.272 55.121 -1.849 RESID 23 (F): CB 42.021 42.021 41.734 0.286 RESID 23 (F): H 7.611 7.611 8.091 -0.480 RESID 24 (E): N 119.255 119.255 120.878 -1.623 RESID 24 (E): HA 4.571 4.571 4.303 0.268 RESID 24 (E): CA 52.642 52.642 55.976 -3.334 RESID 24 (E): CB 28.881 28.881 32.912 -4.031 RESID 24 (E): H 8.958 8.958 8.808 0.150 RESID 25 (V): N 130.637 130.637 127.690 2.947 RESID 25 (V): HA 4.859 4.859 4.521 0.338 RESID 25 (V): CA 58.548 58.548 61.122 -2.574 RESID 25 (V): CB 30.439 30.439 31.033 -0.594 RESID 25 (V): H 9.678 9.678 8.678 1.000 RESID 26 (S): N 122.555 122.555 124.358 -1.803 RESID 26 (S): HA 5.289 5.289 4.977 0.312 RESID 26 (S): CA 54.088 54.088 57.138 -3.050 RESID 26 (S): CB 62.476 62.476 63.405 -0.929 RESID 26 (S): H 8.883 8.883 8.301 0.582 RESID 27 (V): N 113.682 113.682 125.319 -11.637 RESID 27 (V): HA 5.269 5.269 4.341 0.928 RESID 27 (V): CA 56.005 56.005 60.607 -4.602 RESID 27 (V): CB 34.158 34.158 35.099 -0.941 RESID 27 (V): H 8.493 8.493 8.228 0.265 RESID 28 (S): N 116.852 116.852 117.825 -0.973 RESID 28 (S): HA 5.410 5.410 4.900 0.510 RESID 28 (S): CA 54.633 54.633 57.783 -3.150 RESID 28 (S): CB 62.095 62.095 63.971 -1.876 RESID 28 (S): H 8.709 8.709 8.433 0.276 RESID 29 (I): N 128.765 128.765 124.117 4.648 RESID 29 (I): HA 5.224 5.224 4.744 0.480 RESID 29 (I): CA 57.247 57.247 60.116 -2.869 RESID 29 (I): CB 39.144 39.144 40.544 -1.400 RESID 29 (I): H 9.631 9.631 8.405 1.226 RESID 30 (G): N 112.478 112.478 113.221 -0.743 RESID 30 (G): CA 42.140 42.140 44.257 -2.117 RESID 30 (G): H 8.095 8.095 7.818 0.277 RESID 31 (G): N 108.502 108.502 104.634 3.868 RESID 31 (G): CA 43.201 43.201 45.150 -1.949 RESID 31 (G): H 9.755 9.755 8.024 1.731 RESID 32 (A): N 122.020 122.020 120.138 1.882 RESID 32 (A): HA 4.967 4.967 4.789 0.178 RESID 32 (A): CA 48.540 48.540 50.420 -1.880 RESID 32 (A): CB 21.078 21.078 22.620 -1.542 RESID 32 (A): H 7.338 7.338 7.103 0.235 RESID 33 (D): N 121.217 121.217 122.253 -1.036 RESID 33 (D): HA 3.680 3.680 4.822 -1.142 RESID 33 (D): CA 49.520 49.520 51.806 -2.286 RESID 33 (D): CB 40.840 40.840 43.407 -2.567 RESID 33 (D): H 8.945 8.945 8.778 0.167 RESID 34 (K): N 117.693 117.693 121.032 -3.339 RESID 34 (K): HA 4.017 4.017 4.459 -0.442 RESID 34 (K): CA 56.700 56.700 56.371 0.329 RESID 34 (K): CB 29.772 29.772 31.000 -1.228 RESID 34 (K): H 8.200 8.200 8.498 -0.298 RESID 35 (G): N 106.697 106.697 111.396 -4.699 RESID 35 (G): CA 42.719 42.719 44.854 -2.135 RESID 35 (G): H 8.653 8.653 8.147 0.506 RESID 36 (G): N 110.824 110.824 107.831 2.993 RESID 36 (G): CA 41.099 41.099 44.927 -3.828 RESID 36 (G): H 7.601 7.601 7.748 -0.147 RESID 37 (P): HA 4.571 4.571 4.704 -0.133 RESID 37 (P): CA 60.012 60.012 62.175 -2.163 RESID 37 (P): CB 29.470 29.470 33.169 -3.699 RESID 38 (A): N 127.841 127.841 121.660 6.181 RESID 38 (A): HA 4.127 4.127 4.723 -0.596 RESID 38 (A): CA 48.117 48.117 50.281 -2.164 RESID 38 (A): CB 16.655 16.655 20.345 -3.690 RESID 38 (A): H 7.486 7.486 8.069 -0.583 RESID 39 (K): N 121.148 121.148 125.992 -4.844 RESID 39 (K): HA 4.115 4.115 4.283 -0.168 RESID 39 (K): CA 55.674 55.674 57.477 -1.803 RESID 39 (K): CB 31.223 31.223 32.429 -1.206 RESID 39 (K): H 8.042 8.042 8.639 -0.597 RESID 40 (L): N 118.817 118.817 123.414 -4.597 RESID 40 (L): HA 5.122 5.122 4.849 0.273 RESID 40 (L): CA 50.156 50.156 54.100 -3.945 RESID 40 (L): CB 42.172 42.172 44.964 -2.792 RESID 40 (L): H 7.901 7.901 8.643 -0.742 RESID 41 (Y): N 117.843 117.843 117.140 0.703 RESID 41 (Y): HA 5.303 5.303 5.167 0.136 RESID 41 (Y): CA 53.394 53.394 56.901 -3.507 RESID 41 (Y): CB 39.419 39.419 41.910 -2.490 RESID 41 (Y): H 9.109 9.109 9.048 0.061 RESID 42 (N): N 117.689 117.689 119.842 -2.153 RESID 42 (N): HA 4.984 4.984 4.701 0.283 RESID 42 (N): CA 48.001 48.001 53.057 -5.056 RESID 42 (N): CB 36.514 36.514 39.783 -3.269 RESID 42 (N): H 8.239 8.239 8.689 -0.450 RESID 43 (D): N 116.760 116.760 115.165 1.595 RESID 43 (D): HA 4.170 4.170 4.715 -0.545 RESID 43 (D): CA 53.123 53.123 54.779 -1.655 RESID 43 (D): CB 37.355 37.355 40.695 -3.340 RESID 43 (D): H 8.650 8.650 8.611 0.038 RESID 44 (K): N 118.108 118.108 119.215 -1.107 RESID 44 (K): HA 4.359 4.359 4.462 -0.103 RESID 44 (K): CA 52.676 52.676 56.124 -3.448 RESID 44 (K): CB 30.170 30.170 33.109 -2.939 RESID 44 (K): H 7.505 7.505 8.241 -0.736 RESID 45 (G): N 108.163 108.163 107.393 0.770 RESID 45 (G): CA 42.988 42.988 45.006 -2.018 RESID 45 (G): H 8.117 8.117 8.344 -0.227 RESID 46 (E): N 120.173 120.173 119.155 1.018 RESID 46 (E): HA 4.345 4.345 4.737 -0.392 RESID 46 (E): CA 52.409 52.409 54.962 -2.553 RESID 46 (E): CB 27.408 27.408 31.926 -4.518 RESID 46 (E): H 7.884 7.884 8.063 -0.179 RESID 47 (Y): N 123.803 123.803 125.357 -1.554 RESID 47 (Y): HA 4.351 4.351 3.839 0.512 RESID 47 (Y): CA 54.317 54.317 58.413 -4.096 RESID 47 (Y): CB 35.858 35.858 38.456 -2.598 RESID 47 (Y): H 8.710 8.710 8.754 -0.044 RESID 48 (I): N 123.458 123.458 121.940 1.518 RESID 48 (I): HA 4.173 4.173 4.126 0.047 RESID 48 (I): CA 58.314 58.314 59.882 -1.568 RESID 48 (I): CB 36.129 36.129 37.828 -1.699 RESID 48 (I): H 8.416 8.416 7.830 0.586 RESID 49 (G): N 107.257 107.257 109.338 -2.081 RESID 49 (G): CA 41.367 41.367 44.535 -3.168 RESID 49 (G): H 5.472 5.472 6.320 -0.848 RESID 50 (D): N 116.887 116.887 118.125 -1.238 RESID 50 (D): HA 5.043 5.043 5.011 0.032 RESID 50 (D): CA 50.588 50.588 53.408 -2.820 RESID 50 (D): CB 37.448 37.448 41.992 -4.544 RESID 50 (D): H 8.234 8.234 8.733 -0.499 RESID 51 (S): N 112.664 112.664 112.801 -0.137 RESID 51 (S): HA 4.439 4.439 4.747 -0.308 RESID 51 (S): CA 55.489 55.489 57.694 -2.205 RESID 51 (S): CB 61.559 61.559 64.668 -3.109 RESID 51 (S): H 7.689 7.689 7.637 0.052 RESID 52 (Y): N 122.672 122.672 120.695 1.977 RESID 52 (Y): HA 4.732 4.732 4.844 -0.112 RESID 52 (Y): CA 55.168 55.168 57.386 -2.218 RESID 52 (Y): CB 38.599 38.599 38.741 -0.142 RESID 52 (Y): H 8.231 8.231 8.050 0.181 RESID 53 (S): N 123.803 123.803 115.920 7.883 RESID 53 (S): HA 5.429 5.429 5.401 0.028 RESID 53 (S): CA 53.508 53.508 57.051 -3.543 RESID 53 (S): CB 61.674 61.674 66.433 -4.759 RESID 53 (S): H 8.008 8.008 8.458 -0.450 RESID 54 (A): N 125.516 125.516 123.837 1.679 RESID 54 (A): HA 4.289 4.289 4.724 -0.435 RESID 54 (A): CA 49.097 49.097 51.965 -2.869 RESID 54 (A): CB 20.259 20.259 21.924 -1.665 RESID 54 (A): H 8.089 8.089 9.039 -0.950 RESID 55 (Q): N 118.838 118.838 124.678 -5.840 RESID 55 (Q): HA 4.975 4.975 4.900 0.075 RESID 55 (Q): CA 52.306 52.306 55.132 -2.826 RESID 55 (Q): CB 26.138 26.138 30.184 -4.046 RESID 55 (Q): H 8.100 8.100 8.516 -0.416 RESID 56 (I): N 124.748 124.748 124.898 -0.150 RESID 56 (I): HA 4.246 4.246 4.222 0.024 RESID 56 (I): CA 57.529 57.529 60.861 -3.332 RESID 56 (I): CB 34.915 34.915 36.212 -1.296 RESID 56 (I): H 8.910 8.910 8.310 0.600 RESID 57 (R): N 127.183 127.183 125.732 1.451 RESID 57 (R): HA 4.777 4.777 4.639 0.138 RESID 57 (R): CA 52.455 52.455 55.735 -3.280 RESID 57 (R): CB 28.839 28.839 30.442 -1.603 RESID 57 (R): H 8.979 8.979 8.703 0.276 RESID 58 (T): N 109.995 109.995 110.013 -0.018 RESID 58 (T): HA 4.529 4.529 4.608 -0.079 RESID 58 (T): CA 57.124 57.124 59.852 -2.728 RESID 58 (T): CB 68.143 68.143 71.641 -3.498 RESID 58 (T): H 7.150 7.150 7.562 -0.412 RESID 59 (A): N 123.143 123.143 121.932 1.211 RESID 59 (A): HA 4.167 4.167 4.300 -0.133 RESID 59 (A): CA 52.603 52.603 53.507 -0.904 RESID 59 (A): CB 16.910 16.910 19.286 -2.376 RESID 59 (A): H 8.531 8.531 8.547 -0.016 RESID 60 (T): N 105.988 105.988 107.233 -1.245 RESID 60 (T): HA 5.471 5.471 5.177 0.294 RESID 60 (T): CA 56.904 56.904 60.574 -3.670 RESID 60 (T): CB 69.111 69.111 71.590 -2.479 RESID 60 (T): H 7.521 7.521 7.506 0.015 RESID 61 (M): N 124.706 124.706 122.054 2.652 RESID 61 (M): HA 4.641 4.641 4.918 -0.277 RESID 61 (M): CA 52.883 52.883 53.614 -0.731 RESID 61 (M): CB 32.345 32.345 37.265 -4.920 RESID 61 (M): H 8.758 8.758 9.208 -0.450 RESID 62 (S): N 117.004 117.004 115.501 1.503 RESID 62 (S): HA 5.551 5.551 5.238 0.313 RESID 62 (S): CA 54.255 54.255 57.672 -3.417 RESID 62 (S): CB 64.130 64.130 65.644 -1.514 RESID 62 (S): H 8.164 8.164 8.505 -0.341 RESID 63 (C): N 120.270 120.270 119.181 1.089 RESID 63 (C): HA 5.075 5.075 5.040 0.035 RESID 63 (C): CA 54.676 54.676 57.816 -3.140 RESID 63 (C): CB 28.679 28.679 32.037 -3.358 RESID 63 (C): H 8.537 8.537 8.613 -0.076 RESID 64 (C): N 120.868 120.868 119.398 1.470 RESID 64 (C): HA 5.918 5.918 5.827 0.091 RESID 64 (C): CA 53.204 53.204 56.336 -3.132 RESID 64 (C): CB 30.216 30.216 32.211 -1.995 RESID 64 (C): H 9.307 9.307 8.775 0.532 RESID 65 (T): N 109.830 109.830 112.455 -2.625 RESID 65 (T): HA 5.426 5.426 4.929 0.497 RESID 65 (T): CA 58.465 58.465 60.170 -1.705 RESID 65 (T): CB 69.665 69.665 71.322 -1.657 RESID 65 (T): H 8.447 8.447 8.217 0.230 RESID 66 (N): N 114.459 114.459 117.277 -2.818 RESID 66 (N): HA 4.656 4.656 4.678 -0.022 RESID 66 (N): CA 49.879 49.879 52.485 -2.606 RESID 66 (N): CB 36.267 36.267 40.120 -3.853 RESID 66 (N): H 9.300 9.300 8.055 1.245 RESID 67 (G): N 103.647 103.647 106.529 -2.882 RESID 67 (G): CA 43.796 43.796 44.228 -0.432 RESID 67 (G): H 8.237 8.237 8.573 -0.336 RESID 69 (A): N 121.911 121.911 122.929 -1.018 RESID 69 (A): HA 4.244 4.244 4.538 -0.294 RESID 69 (A): CA 49.758 49.758 51.820 -2.062 RESID 69 (A): CB 17.376 17.376 21.438 -4.062 RESID 69 (A): H 7.677 7.677 7.780 -0.103 RESID 70 (F): N 114.118 114.118 117.534 -3.416 RESID 70 (F): HA 4.965 4.965 4.981 -0.016 RESID 70 (F): CA 53.129 53.129 58.343 -5.214 RESID 70 (F): CB 37.917 37.917 42.868 -4.952 RESID 70 (F): H 8.549 8.549 8.953 -0.404 RESID 71 (F): N 110.252 110.252 113.912 -3.660 RESID 71 (F): HA 4.247 4.247 4.562 -0.315 RESID 71 (F): CA 54.475 54.475 55.687 -1.212 RESID 71 (F): CB 38.123 38.123 41.409 -3.286 RESID 71 (F): H 6.617 6.617 7.154 -0.537 RESID 72 (M): N 118.637 118.637 118.528 0.109 RESID 72 (M): HA 4.800 4.800 5.090 -0.290 RESID 72 (M): CA 53.108 53.108 54.115 -1.007 RESID 72 (M): CB 35.826 35.826 36.873 -1.047 RESID 72 (M): H 8.162 8.162 8.182 -0.020 RESID 73 (T): N 117.278 117.278 116.714 0.564 RESID 73 (T): HA 5.018 5.018 5.141 -0.123 RESID 73 (T): CA 58.316 58.316 61.188 -2.872 RESID 73 (T): CB 69.118 69.118 71.724 -2.606 RESID 73 (T): H 9.220 9.220 8.594 0.626 RESID 74 (C): N 124.101 124.101 127.191 -3.090 RESID 74 (C): HA 5.076 5.076 5.372 -0.296 RESID 74 (C): CA 54.219 54.219 56.843 -2.624 RESID 74 (C): CB 27.012 27.012 28.173 -1.161 RESID 74 (C): H 8.958 8.958 8.551 0.407 RESID 75 (A): N 132.901 132.901 128.680 4.221 RESID 75 (A): HA 4.975 4.975 5.276 -0.301 RESID 75 (A): CA 47.826 47.826 50.372 -2.546 RESID 75 (A): CB 18.111 18.111 22.436 -4.325 RESID 75 (A): H 8.834 8.834 8.052 0.782 RESID 76 (G): N 110.691 110.691 109.956 0.735 RESID 76 (G): CA 41.784 41.784 44.897 -3.112 RESID 76 (G): H 8.265 8.265 7.652 0.613 RESID 77 (S): N 115.145 115.145 113.682 1.463 RESID 77 (S): HA 4.980 4.980 4.948 0.032 RESID 77 (S): CA 54.022 54.022 57.188 -3.166 RESID 77 (S): CB 62.987 62.987 66.920 -3.933 RESID 77 (S): H 8.723 8.723 8.708 0.015 RESID 78 (V): N 124.775 124.775 118.988 5.787 RESID 78 (V): HA 4.634 4.634 5.018 -0.384 RESID 78 (V): CA 58.437 58.437 60.040 -1.603 RESID 78 (V): CB 32.177 32.177 34.783 -2.607 RESID 78 (V): H 8.963 8.963 8.714 0.249 RESID 79 (S): N 118.951 118.951 122.255 -3.304 RESID 79 (S): HA 5.619 5.619 5.227 0.392 RESID 79 (S): CA 53.011 53.011 57.161 -4.150 RESID 79 (S): CB 64.197 64.197 66.481 -2.284 RESID 79 (S): H 8.661 8.661 8.618 0.043 RESID 80 (S): N 114.750 114.750 115.892 -1.142 RESID 80 (S): HA 4.439 4.439 5.097 -0.658 RESID 80 (S): CA 56.198 56.198 55.954 0.244 RESID 80 (S): CB 63.490 63.490 64.813 -1.323 RESID 80 (S): H 8.563 8.563 8.802 -0.239 RESID 81 (I): N 120.003 120.003 116.619 3.384 RESID 81 (I): HA 4.576 4.576 4.640 -0.064 RESID 81 (I): CA 57.951 57.951 60.482 -2.531 RESID 81 (I): CB 36.011 36.011 38.696 -2.685 RESID 81 (I): H 8.366 8.366 8.588 -0.222 RESID 82 (S): N 119.139 119.139 118.182 0.957 RESID 82 (S): HA 4.158 4.158 4.517 -0.359 RESID 82 (S): CA 56.910 56.910 57.635 -0.725 RESID 82 (S): CB 62.055 62.055 64.575 -2.520 RESID 82 (S): H 8.204 8.204 7.961 0.243 RESID 83 (E): N 118.350 118.350 120.069 -1.719 RESID 83 (E): HA 4.133 4.133 4.398 -0.265 RESID 83 (E): CA 53.267 53.267 55.676 -2.409 RESID 83 (E): CB 27.763 27.763 30.651 -2.888 RESID 83 (E): H 8.381 8.381 8.490 -0.109 RESID 84 (A): N 121.665 121.665 122.766 -1.101 RESID 84 (A): HA 3.542 3.542 4.014 -0.472 RESID 84 (A): CA 50.621 50.621 53.639 -3.018 RESID 84 (A): CB 16.540 16.540 18.810 -2.270 RESID 84 (A): H 8.482 8.482 8.397 0.085 RESID 85 (G): N 108.356 108.356 106.651 1.705 RESID 85 (G): CA 42.955 42.955 45.003 -2.048 RESID 85 (G): H 8.078 8.078 8.616 -0.538 RESID 86 (K): N 121.491 121.491 122.679 -1.188 RESID 86 (K): HA 4.638 4.638 4.410 0.228 RESID 86 (K): CA 51.073 51.073 55.630 -4.557 RESID 86 (K): CB 29.750 29.750 33.094 -3.344 RESID 86 (K): H 8.225 8.225 8.007 0.218 RESID 87 (R): N 121.874 121.874 121.310 0.564 RESID 87 (R): HA 5.673 5.673 5.215 0.458 RESID 87 (R): CA 52.139 52.139 55.028 -2.889 RESID 87 (R): CB 32.163 32.163 33.075 -0.913 RESID 87 (R): H 9.979 9.979 8.500 1.479 RESID 88 (L): N 125.264 125.264 123.634 1.630 RESID 88 (L): HA 4.562 4.562 4.859 -0.297 RESID 88 (L): CA 50.284 50.284 53.605 -3.321 RESID 88 (L): CB 42.309 42.309 46.817 -4.508 RESID 88 (L): H 8.756 8.756 9.055 -0.299 RESID 89 (H): N 125.453 125.453 122.949 2.504 RESID 89 (H): HA 5.188 5.188 5.015 0.173 RESID 89 (H): CA 51.389 51.389 55.752 -4.364 RESID 89 (H): CB 27.731 27.731 31.798 -4.067 RESID 89 (H): H 8.910 8.910 8.419 0.491 RESID 90 (I): N 126.486 126.486 127.808 -1.322 RESID 90 (I): HA 5.020 5.020 4.968 0.052 RESID 90 (I): CA 55.642 55.642 59.909 -4.267 RESID 90 (I): CB 38.696 38.696 41.687 -2.991 RESID 90 (I): H 8.689 8.689 8.413 0.276 RESID 91 (T): N 123.200 123.200 121.648 1.552 RESID 91 (T): HA 5.017 5.017 4.967 0.050 RESID 91 (T): CA 58.555 58.555 61.303 -2.748 RESID 91 (T): CB 68.702 68.702 71.363 -2.661 RESID 91 (T): H 8.636 8.636 8.491 0.145 RESID 92 (V): N 127.071 127.071 121.553 5.518 RESID 92 (V): HA 5.018 5.018 4.920 0.098 RESID 92 (V): CA 57.969 57.969 61.172 -3.203 RESID 92 (V): CB 31.323 31.323 33.155 -1.832 RESID 92 (V): H 9.162 9.162 9.088 0.074 RESID 93 (I): N 127.095 127.095 125.583 1.512 RESID 93 (I): HA 4.461 4.461 4.882 -0.421 RESID 93 (I): CA 57.972 57.972 59.656 -1.684 RESID 93 (I): CB 38.929 38.929 42.018 -3.089 RESID 93 (I): H 9.313 9.313 9.188 0.125 RESID 94 (G): N 111.893 111.893 111.448 0.445 RESID 94 (G): CA 41.781 41.781 43.857 -2.076 RESID 94 (G): H 8.577 8.577 8.642 -0.065 RESID 95 (Y): N 123.099 123.099 121.613 1.486 RESID 95 (Y): HA 5.399 5.399 5.531 -0.132 RESID 95 (Y): CA 54.052 54.052 56.597 -2.545 RESID 95 (Y): CB 41.285 41.285 43.596 -2.311 RESID 95 (Y): H 9.640 9.640 9.230 0.410 RESID 96 (I): N 116.705 116.705 121.700 -4.995 RESID 96 (I): HA 4.208 4.208 4.619 -0.411 RESID 96 (I): CA 58.977 58.977 60.609 -1.632 RESID 96 (I): CB 37.245 37.245 41.431 -4.186 RESID 96 (I): H 8.270 8.270 8.986 -0.716 RESID 97 (D): N 130.442 130.442 130.343 0.099 RESID 97 (D): HA 4.165 4.165 4.201 -0.036 RESID 97 (D): CA 53.736 53.736 55.562 -1.826 RESID 97 (D): CB 36.870 36.870 40.271 -3.401 RESID 97 (D): H 9.849 9.849 8.929 0.920 RESID 98 (D): N 114.957 114.957 115.472 -0.515 RESID 98 (D): HA 4.694 4.694 4.218 0.476 RESID 98 (D): CB 36.266 36.266 40.602 -4.336 RESID 98 (D): H 8.355 8.355 8.704 -0.349 RESID 99 (K): N 121.680 121.680 117.600 4.080 RESID 99 (K): HA 4.590 4.590 4.721 -0.131 RESID 99 (K): CA 52.354 52.354 54.767 -2.413 RESID 99 (K): CB 30.958 30.958 36.028 -5.070 RESID 99 (K): H 8.049 8.049 7.628 0.421 RESID 100 (E): N 127.574 127.574 122.417 5.157 RESID 100 (E): HA 3.804 3.804 4.441 -0.637 RESID 100 (E): CA 54.562 54.562 56.056 -1.494 RESID 100 (E): CB 26.808 26.808 30.443 -3.635 RESID 100 (E): H 8.839 8.839 8.588 0.251 RESID 101 (V): N 120.606 120.606 121.192 -0.586 RESID 101 (V): HA 4.534 4.534 4.508 0.026 RESID 101 (V): CA 58.379 58.379 61.118 -2.739 RESID 101 (V): CB 31.223 31.223 33.336 -2.113 RESID 101 (V): H 8.997 8.997 8.921 0.076 RESID 102 (N): N 118.568 118.568 118.166 0.402 RESID 102 (N): HA 4.782 4.782 4.909 -0.127 RESID 102 (N): CA 50.154 50.154 53.371 -3.217 RESID 102 (N): CB 38.848 38.848 41.895 -3.047 RESID 102 (N): H 7.598 7.598 7.599 -0.001 RESID 103 (R): N 120.366 120.366 122.380 -2.014 RESID 103 (R): HA 5.051 5.051 5.204 -0.153 RESID 103 (R): CA 52.900 52.900 55.892 -2.992 RESID 103 (R): CB 31.710 31.710 32.067 -0.357 RESID 103 (R): H 8.155 8.155 8.405 -0.250 RESID 104 (L): N 128.859 128.859 123.627 5.232 RESID 104 (L): HA 4.553 4.553 5.078 -0.525 RESID 104 (L): CA 51.272 51.272 53.675 -2.403 RESID 104 (L): CB 43.549 43.549 45.654 -2.105 RESID 104 (L): H 9.271 9.271 8.924 0.347 RESID 105 (E): N 125.663 125.663 118.056 7.607 RESID 105 (E): HA 5.179 5.179 5.216 -0.037 RESID 105 (E): CA 51.966 51.966 55.190 -3.224 RESID 105 (E): CB 29.358 29.358 32.778 -3.420 RESID 105 (E): H 8.346 8.346 8.391 -0.045 RESID 106 (K): N 123.659 123.659 120.207 3.452 RESID 106 (K): HA 4.281 4.281 4.418 -0.138 RESID 106 (K): CA 51.118 51.118 53.796 -2.678 RESID 106 (K): CB 34.761 34.761 35.880 -1.119 RESID 106 (K): H 8.526 8.526 8.886 -0.360 RESID 107 (E): N 121.917 121.917 118.627 3.290 RESID 107 (E): HA 4.949 4.949 4.746 0.203 RESID 107 (E): CA 51.404 51.404 53.969 -2.565 RESID 107 (E): CB 29.906 29.906 32.629 -2.723 RESID 107 (E): H 7.773 7.773 7.963 -0.190 RESID 108 (Y): N 124.981 124.981 118.547 6.434 RESID 108 (Y): HA 4.720 4.720 4.829 -0.109 RESID 108 (Y): CA 54.188 54.188 56.794 -2.606 RESID 108 (Y): CB 39.101 39.101 42.803 -3.702 RESID 108 (Y): H 9.031 9.031 8.170 0.861 RESID 109 (I): N 121.680 121.680 120.772 0.908 RESID 109 (I): HA 5.471 5.471 5.196 0.275 RESID 109 (I): CA 56.592 56.592 59.878 -3.286 RESID 109 (I): CB 38.728 38.728 42.564 -3.836 RESID 109 (I): H 8.475 8.475 8.480 -0.005 RESID 110 (T): N 117.537 117.537 117.021 0.516 RESID 110 (T): HA 4.521 4.521 4.452 0.069 RESID 110 (T): CA 59.337 59.337 61.840 -2.503 RESID 110 (T): CB 67.143 67.143 69.939 -2.796 RESID 110 (T): H 9.180 9.180 8.412 0.768 RESID 111 (D): N 122.428 122.428 125.603 -3.175 RESID 111 (D): HA 4.721 4.721 4.680 0.041 RESID 111 (D): CA 50.135 50.135 53.170 -3.035 RESID 111 (D): CB 39.613 39.613 40.580 -0.967 RESID 111 (D): H 9.342 9.342 8.474 0.868 RESID 112 (G): N 110.714 110.714 108.879 1.835 RESID 112 (G): CA 43.084 43.084 45.147 -2.063 RESID 112 (G): H 8.333 8.333 8.434 -0.101 RESID 113 (N): N 119.462 119.462 117.194 2.268 RESID 113 (N): HA 4.926 4.926 4.946 -0.020 RESID 113 (N): CA 49.373 49.373 52.282 -2.909 RESID 113 (N): CB 37.377 37.377 40.477 -3.100 RESID 113 (N): H 8.210 8.210 7.946 0.264 RESID 114 (T): N 117.962 117.962 114.724 3.238 RESID 114 (T): HA 4.136 4.136 4.131 0.005 RESID 114 (T): CA 62.066 62.066 62.573 -0.507 RESID 114 (T): CB 66.489 66.489 68.949 -2.460 RESID 114 (T): H 8.436 8.436 8.392 0.044 RESID 115 (L): N 132.998 132.998 128.553 4.445 RESID 115 (L): HA 4.607 4.607 4.341 0.266 RESID 115 (L): CA 52.335 52.335 55.703 -3.368 RESID 115 (L): CB 41.546 41.546 42.946 -1.400 RESID 115 (L): H 8.789 8.789 8.334 0.455 RESID 116 (I): N 126.586 126.586 123.325 3.261 RESID 116 (I): HA 4.784 4.784 4.989 -0.205 RESID 116 (I): CA 58.270 58.270 60.037 -1.767 RESID 116 (I): CB 37.909 37.909 42.183 -4.274 RESID 116 (I): H 8.637 8.637 8.116 0.521 RESID 117 (E): N 127.084 127.084 124.461 2.623 RESID 117 (E): HA 4.830 4.830 4.831 -0.001 RESID 117 (E): CA 51.847 51.847 54.783 -2.936 RESID 117 (E): CB 32.299 32.299 34.754 -2.455 RESID 117 (E): H 8.933 8.933 8.976 -0.043 RESID 118 (T): N 110.826 110.826 112.038 -1.212 RESID 118 (T): HA 5.190 5.190 4.433 0.757 RESID 118 (T): CA 57.036 57.036 60.254 -3.217 RESID 118 (T): CB 69.888 69.888 70.345 -0.457 RESID 118 (T): H 8.664 8.664 8.368 0.296 RESID 119 (F): N 115.915 115.915 117.965 -2.050 RESID 119 (F): HA 4.999 4.999 4.990 0.009 RESID 119 (F): CA 53.804 53.804 56.888 -3.084 RESID 119 (F): CB 39.787 39.787 40.906 -1.119 RESID 119 (F): H 8.087 8.087 7.603 0.484 RESID 120 (S): N 114.953 114.953 115.198 -0.245 RESID 120 (S): HA 5.383 5.383 5.246 0.137 RESID 120 (S): CA 55.192 55.192 57.890 -2.698 RESID 120 (S): CB 62.113 62.113 65.056 -2.943 RESID 120 (S): H 8.627 8.627 8.610 0.017 RESID 121 (V): N 124.122 124.122 125.758 -1.636 RESID 121 (V): HA 4.349 4.349 4.514 -0.165 RESID 121 (V): CA 59.005 59.005 61.896 -2.891 RESID 121 (V): CB 34.127 34.127 34.763 -0.636 RESID 121 (V): H 8.866 8.866 8.424 0.442 RESID 122 (S): N 119.703 119.703 121.295 -1.592 RESID 122 (S): HA 5.598 5.598 5.344 0.254 RESID 122 (S): CA 53.065 53.065 57.275 -4.210 RESID 122 (S): CB 63.442 63.442 64.999 -1.557 RESID 122 (S): H 8.334 8.334 8.532 -0.198 RESID 123 (T): N 113.276 113.276 113.698 -0.422 RESID 123 (T): HA 4.093 4.093 4.481 -0.388 RESID 123 (T): CA 60.143 60.143 62.346 -2.203 RESID 123 (T): CB 64.437 64.437 69.415 -4.978 RESID 123 (T): H 8.898 8.898 8.915 -0.017 RESID 124 (K): N 119.191 119.191 120.456 -1.265 RESID 124 (K): HA 4.324 4.324 4.564 -0.240 RESID 124 (K): CA 53.486 53.486 56.513 -3.027 RESID 124 (K): CB 32.376 32.376 35.230 -2.854 RESID 124 (K): H 7.569 7.569 8.015 -0.446 RESID 125 (E): N 124.243 124.243 125.873 -1.630 RESID 125 (E): HA 4.255 4.255 4.901 -0.646 RESID 125 (E): CA 53.830 53.830 55.369 -1.539 RESID 125 (E): CB 27.674 27.674 32.227 -4.553 RESID 125 (E): H 8.359 8.359 8.538 -0.179 N HA C CA CB H RESID 3 (S): -0.991 -0.327 ----- -1.582 -3.521 -0.271 RESID 4 (D): 1.709 -0.014 ----- -2.439 -2.538 -0.279 RESID 5 (F): 0.732 -0.223 ----- -3.077 -3.563 -0.301 RESID 6 (Q): -4.550 -0.433 ----- -2.244 -3.182 -0.599 RESID 7 (T): -0.105 0.485 ----- -4.046 -1.465 -0.140 RESID 8 (G): 1.316 ----- ----- -2.171 ----- 0.901 RESID 9 (I): -1.884 -0.954 ----- -1.479 -5.727 0.645 RESID 10 (H): 6.751 -0.231 ----- -1.771 -1.153 -0.010 RESID 11 (K): 3.997 -0.079 ----- -1.461 -1.029 -0.321 RESID 12 (I): 5.361 0.102 ----- -3.196 -3.287 -0.474 RESID 13 (V): 2.057 -0.049 ----- -3.072 -2.657 0.053 RESID 14 (I): 0.345 -0.064 ----- -2.108 -3.594 0.072 RESID 15 (Q): 4.726 0.461 ----- -3.815 -3.830 0.429 RESID 16 (Q): 1.466 0.280 ----- -4.085 -2.881 0.522 RESID 17 (S): -1.112 -0.296 ----- -2.950 -3.010 0.623 RESID 18 (G): -0.856 ----- ----- -3.074 ----- 0.540 RESID 19 (D): 2.836 0.553 ----- -2.466 -1.264 1.412 RESID 20 (T): -3.111 0.597 ----- 1.446 -2.103 0.177 RESID 21 (D): -2.566 -0.119 ----- -1.674 -4.154 0.206 RESID 22 (S): -2.282 -0.471 ----- -1.345 -2.530 0.067 RESID 23 (F): 1.968 -0.508 ----- -1.849 0.286 -0.480 RESID 24 (E): -1.623 0.268 ----- -3.334 -4.031 0.150 RESID 25 (V): 2.947 0.338 ----- -2.574 -0.594 1.000 RESID 26 (S): -1.803 0.312 ----- -3.050 -0.929 0.582 RESID 27 (V): -11.637 0.928 ----- -4.602 -0.941 0.265 RESID 28 (S): -0.973 0.510 ----- -3.150 -1.876 0.276 RESID 29 (I): 4.648 0.480 ----- -2.869 -1.400 1.226 RESID 30 (G): -0.743 ----- ----- -2.117 ----- 0.277 RESID 31 (G): 3.868 ----- ----- -1.949 ----- 1.731 RESID 32 (A): 1.882 0.178 ----- -1.880 -1.542 0.235 RESID 33 (D): -1.036 -1.142 ----- -2.286 -2.567 0.167 RESID 34 (K): -3.339 -0.442 ----- 0.329 -1.228 -0.298 RESID 35 (G): -4.699 ----- ----- -2.135 ----- 0.506 RESID 36 (G): 2.993 ----- ----- -3.828 ----- -0.147 RESID 37 (P): ----- -0.133 ----- -2.163 -3.699 ----- RESID 38 (A): 6.181 -0.596 ----- -2.164 -3.690 -0.583 RESID 39 (K): -4.844 -0.168 ----- -1.803 -1.206 -0.597 RESID 40 (L): -4.597 0.273 ----- -3.945 -2.792 -0.742 RESID 41 (Y): 0.703 0.136 ----- -3.507 -2.490 0.061 RESID 42 (N): -2.153 0.283 ----- -5.056 -3.269 -0.450 RESID 43 (D): 1.595 -0.545 ----- -1.655 -3.340 0.038 RESID 44 (K): -1.107 -0.103 ----- -3.448 -2.939 -0.736 RESID 45 (G): 0.770 ----- ----- -2.018 ----- -0.227 RESID 46 (E): 1.018 -0.392 ----- -2.553 -4.518 -0.179 RESID 47 (Y): -1.554 0.512 ----- -4.096 -2.598 -0.044 RESID 48 (I): 1.518 0.047 ----- -1.568 -1.699 0.586 RESID 49 (G): -2.081 ----- ----- -3.168 ----- -0.848 RESID 50 (D): -1.238 0.032 ----- -2.820 -4.544 -0.499 RESID 51 (S): -0.137 -0.308 ----- -2.205 -3.109 0.052 RESID 52 (Y): 1.977 -0.112 ----- -2.218 -0.142 0.181 RESID 53 (S): 7.883 0.028 ----- -3.543 -4.759 -0.450 RESID 54 (A): 1.679 -0.435 ----- -2.869 -1.665 -0.950 RESID 55 (Q): -5.840 0.075 ----- -2.826 -4.046 -0.416 RESID 56 (I): -0.150 0.024 ----- -3.332 -1.296 0.600 RESID 57 (R): 1.451 0.138 ----- -3.280 -1.603 0.276 RESID 58 (T): -0.018 -0.079 ----- -2.728 -3.498 -0.412 RESID 59 (A): 1.211 -0.133 ----- -0.904 -2.376 -0.016 RESID 60 (T): -1.245 0.294 ----- -3.670 -2.479 0.015 RESID 61 (M): 2.652 -0.277 ----- -0.731 -4.920 -0.450 RESID 62 (S): 1.503 0.313 ----- -3.417 -1.514 -0.341 RESID 63 (C): 1.089 0.035 ----- -3.140 -3.358 -0.076 RESID 64 (C): 1.470 0.091 ----- -3.132 -1.995 0.532 RESID 65 (T): -2.625 0.497 ----- -1.705 -1.657 0.230 RESID 66 (N): -2.818 -0.022 ----- -2.606 -3.853 1.245 RESID 67 (G): -2.882 ----- ----- -0.432 ----- -0.336 RESID 69 (A): -1.018 -0.294 ----- -2.062 -4.062 -0.103 RESID 70 (F): -3.416 -0.016 ----- -5.214 -4.952 -0.404 RESID 71 (F): -3.660 -0.315 ----- -1.212 -3.286 -0.537 RESID 72 (M): 0.109 -0.290 ----- -1.007 -1.047 -0.020 RESID 73 (T): 0.564 -0.123 ----- -2.872 -2.606 0.626 RESID 74 (C): -3.090 -0.296 ----- -2.624 -1.161 0.407 RESID 75 (A): 4.221 -0.301 ----- -2.546 -4.325 0.782 RESID 76 (G): 0.735 ----- ----- -3.112 ----- 0.613 RESID 77 (S): 1.463 0.032 ----- -3.166 -3.933 0.015 RESID 78 (V): 5.787 -0.384 ----- -1.603 -2.607 0.249 RESID 79 (S): -3.304 0.392 ----- -4.150 -2.284 0.043 RESID 80 (S): -1.142 -0.658 ----- 0.244 -1.323 -0.239 RESID 81 (I): 3.384 -0.064 ----- -2.531 -2.685 -0.222 RESID 82 (S): 0.957 -0.359 ----- -0.725 -2.520 0.243 RESID 83 (E): -1.719 -0.265 ----- -2.409 -2.888 -0.109 RESID 84 (A): -1.101 -0.472 ----- -3.018 -2.270 0.085 RESID 85 (G): 1.705 ----- ----- -2.048 ----- -0.538 RESID 86 (K): -1.188 0.228 ----- -4.557 -3.344 0.218 RESID 87 (R): 0.564 0.458 ----- -2.889 -0.913 1.479 RESID 88 (L): 1.630 -0.297 ----- -3.321 -4.508 -0.299 RESID 89 (H): 2.504 0.173 ----- -4.364 -4.067 0.491 RESID 90 (I): -1.322 0.052 ----- -4.267 -2.991 0.276 RESID 91 (T): 1.552 0.050 ----- -2.748 -2.661 0.145 RESID 92 (V): 5.518 0.098 ----- -3.203 -1.832 0.074 RESID 93 (I): 1.512 -0.421 ----- -1.684 -3.089 0.125 RESID 94 (G): 0.445 ----- ----- -2.076 ----- -0.065 RESID 95 (Y): 1.486 -0.132 ----- -2.545 -2.311 0.410 RESID 96 (I): -4.995 -0.411 ----- -1.632 -4.186 -0.716 RESID 97 (D): 0.099 -0.036 ----- -1.826 -3.401 0.920 RESID 98 (D): -0.515 0.476 ----- ----- -4.336 -0.349 RESID 99 (K): 4.080 -0.131 ----- -2.413 -5.070 0.421 RESID 100 (E): 5.157 -0.637 ----- -1.494 -3.635 0.251 RESID 101 (V): -0.586 0.026 ----- -2.739 -2.113 0.076 RESID 102 (N): 0.402 -0.127 ----- -3.217 -3.047 -0.001 RESID 103 (R): -2.014 -0.153 ----- -2.992 -0.357 -0.250 RESID 104 (L): 5.232 -0.525 ----- -2.403 -2.105 0.347 RESID 105 (E): 7.607 -0.037 ----- -3.224 -3.420 -0.045 RESID 106 (K): 3.452 -0.138 ----- -2.678 -1.119 -0.360 RESID 107 (E): 3.290 0.203 ----- -2.565 -2.723 -0.190 RESID 108 (Y): 6.434 -0.109 ----- -2.606 -3.702 0.861 RESID 109 (I): 0.908 0.275 ----- -3.286 -3.836 -0.005 RESID 110 (T): 0.516 0.069 ----- -2.503 -2.796 0.768 RESID 111 (D): -3.175 0.041 ----- -3.035 -0.967 0.868 RESID 112 (G): 1.835 ----- ----- -2.063 ----- -0.101 RESID 113 (N): 2.268 -0.020 ----- -2.909 -3.100 0.264 RESID 114 (T): 3.238 0.005 ----- -0.507 -2.460 0.044 RESID 115 (L): 4.445 0.266 ----- -3.368 -1.400 0.455 RESID 116 (I): 3.261 -0.205 ----- -1.767 -4.274 0.521 RESID 117 (E): 2.623 -0.001 ----- -2.936 -2.455 -0.043 RESID 118 (T): -1.212 0.757 ----- -3.217 -0.457 0.296 RESID 119 (F): -2.050 0.009 ----- -3.084 -1.119 0.484 RESID 120 (S): -0.245 0.137 ----- -2.698 -2.943 0.017 RESID 121 (V): -1.636 -0.165 ----- -2.891 -0.636 0.442 RESID 122 (S): -1.592 0.254 ----- -4.210 -1.557 -0.198 RESID 123 (T): -0.422 -0.388 ----- -2.203 -4.978 -0.017 RESID 124 (K): -1.265 -0.240 ----- -3.027 -2.854 -0.446 RESID 125 (E): -1.630 -0.646 ----- -1.539 -4.553 -0.179 DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 121 Average Difference: -0.433 +/- 3.057 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 109 Average Difference: 0.046 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.773 ppm Count: 122 Average Difference: 2.565 +/- 1.058 ppm DATA CS_STAT_INFO CB RMS: 2.983 ppm Count: 110 Average Difference: 2.700 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 121 Average Difference: -0.100 +/- 0.496 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.710 -2.012 RESID 2 (A): CB 16.688 16.688 19.928 -3.240 RESID 3 (S): N 113.663 113.663 115.021 -1.358 RESID 3 (S): HA 4.296 4.296 4.590 -0.294 RESID 3 (S): CA 55.573 55.573 58.182 -2.609 RESID 3 (S): CB 60.888 60.888 64.367 -3.479 RESID 3 (S): H 8.301 8.301 8.225 0.076 RESID 4 (D): N 121.532 121.532 122.978 -1.446 RESID 4 (D): HA 4.394 4.394 4.749 -0.355 RESID 4 (D): CA 51.748 51.748 54.497 -2.749 RESID 4 (D): CB 38.614 38.614 41.510 -2.896 RESID 4 (D): H 7.874 7.874 8.294 -0.420 RESID 5 (F): N 119.126 119.126 120.249 -1.123 RESID 5 (F): HA 4.535 4.535 4.815 -0.280 RESID 5 (F): CA 54.589 54.589 56.536 -1.947 RESID 5 (F): CB 37.079 37.079 40.635 -3.556 RESID 5 (F): H 7.832 7.832 7.849 -0.017 RESID 6 (Q): N 122.092 122.092 124.233 -2.141 RESID 6 (Q): HA 4.417 4.417 4.805 -0.388 RESID 6 (Q): CA 53.128 53.128 55.352 -2.224 RESID 6 (Q): CB 27.477 27.477 28.821 -1.344 RESID 6 (Q): H 8.447 8.447 8.893 -0.446 RESID 7 (T): N 114.717 114.717 113.562 1.155 RESID 7 (T): HA 5.035 5.035 4.666 0.369 RESID 7 (T): CA 57.906 57.906 60.501 -2.595 RESID 7 (T): CB 68.370 68.370 70.498 -2.128 RESID 7 (T): H 8.145 8.145 8.113 0.032 RESID 8 (G): N 111.628 111.628 108.076 3.552 RESID 8 (G): CA 43.774 43.774 45.688 -1.914 RESID 8 (G): H 9.234 9.234 8.389 0.845 RESID 9 (I): N 119.585 119.585 121.212 -1.627 RESID 9 (I): HA 3.934 3.934 4.541 -0.607 RESID 9 (I): CA 58.907 58.907 59.888 -0.981 RESID 9 (I): CB 35.738 35.738 41.301 -5.563 RESID 9 (I): H 8.603 8.603 7.869 0.734 RESID 10 (H): N 133.616 133.616 123.535 10.081 RESID 10 (H): HA 5.185 5.185 5.348 -0.163 RESID 10 (H): CA 53.587 53.587 54.638 -1.051 RESID 10 (H): CB 30.817 30.817 32.230 -1.413 RESID 10 (H): H 8.599 8.599 8.240 0.359 RESID 11 (K): N 122.949 122.949 120.213 2.736 RESID 11 (K): HA 5.236 5.236 5.073 0.163 RESID 11 (K): CA 52.748 52.748 55.366 -2.618 RESID 11 (K): CB 35.137 35.137 36.878 -1.741 RESID 11 (K): H 8.775 8.775 8.338 0.437 RESID 12 (I): N 125.260 125.260 122.583 2.677 RESID 12 (I): HA 5.273 5.273 5.085 0.188 RESID 12 (I): CA 55.780 55.780 58.822 -3.042 RESID 12 (I): CB 38.767 38.767 42.584 -3.817 RESID 12 (I): H 8.578 8.578 8.927 -0.349 RESID 13 (V): N 126.515 126.515 125.758 0.757 RESID 13 (V): HA 4.795 4.795 4.836 -0.041 RESID 13 (V): CA 58.115 58.115 60.946 -2.831 RESID 13 (V): CB 32.948 32.948 34.889 -1.941 RESID 13 (V): H 9.052 9.052 9.111 -0.059 RESID 14 (I): N 125.803 125.803 125.453 0.350 RESID 14 (I): HA 5.008 5.008 5.141 -0.133 RESID 14 (I): CA 57.539 57.539 59.540 -2.001 RESID 14 (I): CB 38.656 38.656 41.885 -3.228 RESID 14 (I): H 8.974 8.974 9.004 -0.030 RESID 15 (Q): N 125.773 125.773 120.602 5.171 RESID 15 (Q): HA 5.433 5.433 5.340 0.093 RESID 15 (Q): CA 51.002 51.002 54.136 -3.134 RESID 15 (Q): CB 29.637 29.637 33.689 -4.052 RESID 15 (Q): H 9.244 9.244 8.944 0.300 RESID 16 (Q): N 119.832 119.832 118.111 1.721 RESID 16 (Q): HA 5.741 5.741 5.374 0.367 RESID 16 (Q): CA 50.572 50.572 54.105 -3.533 RESID 16 (Q): CB 30.039 30.039 32.410 -2.372 RESID 16 (Q): H 8.964 8.964 8.414 0.550 RESID 17 (S): N 115.201 115.201 115.383 -0.182 RESID 17 (S): HA 4.526 4.526 4.769 -0.242 RESID 17 (S): CA 54.831 54.831 57.870 -3.039 RESID 17 (S): CB 62.930 62.930 66.551 -3.621 RESID 17 (S): H 8.770 8.770 8.917 -0.147 RESID 18 (G): N 109.321 109.321 109.829 -0.508 RESID 18 (G): CA 41.737 41.737 44.828 -3.091 RESID 18 (G): H 8.798 8.798 8.238 0.560 RESID 19 (D): N 128.121 128.121 124.916 3.205 RESID 19 (D): HA 5.071 5.071 4.745 0.326 RESID 19 (D): CA 51.251 51.251 53.814 -2.563 RESID 19 (D): CB 37.872 37.872 40.163 -2.291 RESID 19 (D): H 9.708 9.708 8.415 1.293 RESID 20 (T): N 111.610 111.610 115.883 -4.273 RESID 20 (T): HA 3.615 3.615 4.494 -0.879 RESID 20 (T): CA 63.331 63.331 62.892 0.439 RESID 20 (T): CB 64.873 64.873 67.998 -3.124 RESID 20 (T): H 8.136 8.136 8.302 -0.166 RESID 21 (D): N 118.304 118.304 121.215 -2.911 RESID 21 (D): HA 4.639 4.639 4.884 -0.245 RESID 21 (D): CA 52.945 52.945 54.521 -1.576 RESID 21 (D): CB 37.785 37.785 43.079 -5.294 RESID 21 (D): H 8.566 8.566 8.410 0.156 RESID 22 (S): N 114.253 114.253 114.587 -0.334 RESID 22 (S): HA 4.384 4.384 4.556 -0.172 RESID 22 (S): CA 57.170 57.170 58.182 -1.012 RESID 22 (S): CB 61.441 61.441 64.533 -3.092 RESID 22 (S): H 8.076 8.076 7.780 0.296 RESID 23 (F): N 119.853 119.853 120.669 -0.816 RESID 23 (F): HA 5.010 5.010 4.835 0.175 RESID 23 (F): CA 53.272 53.272 55.955 -2.683 RESID 23 (F): CB 42.021 42.021 40.181 1.840 RESID 23 (F): H 7.611 7.611 7.532 0.079 RESID 24 (E): N 119.255 119.255 117.942 1.313 RESID 24 (E): HA 4.571 4.571 4.569 0.002 RESID 24 (E): CA 52.642 52.642 54.932 -2.291 RESID 24 (E): CB 28.881 28.881 31.572 -2.691 RESID 24 (E): H 8.958 8.958 8.537 0.421 RESID 25 (V): N 130.637 130.637 126.609 4.028 RESID 25 (V): HA 4.859 4.859 4.863 -0.004 RESID 25 (V): CA 58.548 58.548 61.488 -2.940 RESID 25 (V): CB 30.439 30.439 33.806 -3.367 RESID 25 (V): H 9.678 9.678 8.954 0.724 RESID 26 (S): N 122.555 122.555 123.966 -1.411 RESID 26 (S): HA 5.289 5.289 5.257 0.032 RESID 26 (S): CA 54.088 54.088 57.472 -3.384 RESID 26 (S): CB 62.476 62.476 64.303 -1.827 RESID 26 (S): H 8.883 8.883 9.089 -0.206 RESID 27 (V): N 113.682 113.682 121.875 -8.193 RESID 27 (V): HA 5.269 5.269 4.324 0.945 RESID 27 (V): CA 56.005 56.005 60.142 -4.136 RESID 27 (V): CB 34.158 34.158 32.444 1.714 RESID 27 (V): H 8.493 8.493 8.660 -0.167 RESID 28 (S): N 116.852 116.852 120.814 -3.962 RESID 28 (S): HA 5.410 5.410 4.923 0.487 RESID 28 (S): CA 54.633 54.633 59.256 -4.623 RESID 28 (S): CB 62.095 62.095 64.142 -2.047 RESID 28 (S): H 8.709 8.709 8.570 0.139 RESID 29 (I): N 128.765 128.765 122.968 5.797 RESID 29 (I): HA 5.224 5.224 4.649 0.575 RESID 29 (I): CA 57.247 57.247 60.121 -2.874 RESID 29 (I): CB 39.144 39.144 40.950 -1.806 RESID 29 (I): H 9.631 9.631 8.329 1.302 RESID 30 (G): N 112.478 112.478 113.067 -0.589 RESID 30 (G): CA 42.140 42.140 44.513 -2.373 RESID 30 (G): H 8.095 8.095 7.985 0.110 RESID 31 (G): N 108.502 108.502 104.908 3.594 RESID 31 (G): CA 43.201 43.201 45.100 -1.899 RESID 31 (G): H 9.755 9.755 7.791 1.964 RESID 32 (A): N 122.020 122.020 120.471 1.549 RESID 32 (A): HA 4.967 4.967 5.175 -0.208 RESID 32 (A): CA 48.540 48.540 50.590 -2.050 RESID 32 (A): CB 21.078 21.078 22.988 -1.910 RESID 32 (A): H 7.338 7.338 7.348 -0.010 RESID 33 (D): N 121.217 121.217 118.722 2.495 RESID 33 (D): HA 3.680 3.680 4.937 -1.257 RESID 33 (D): CA 49.520 49.520 52.955 -3.434 RESID 33 (D): CB 40.840 40.840 44.429 -3.589 RESID 33 (D): H 8.945 8.945 9.225 -0.280 RESID 34 (K): N 117.693 117.693 121.521 -3.828 RESID 34 (K): HA 4.017 4.017 4.308 -0.291 RESID 34 (K): CA 56.700 56.700 56.230 0.470 RESID 34 (K): CB 29.772 29.772 31.129 -1.357 RESID 34 (K): H 8.200 8.200 8.645 -0.445 RESID 35 (G): N 106.697 106.697 112.400 -5.703 RESID 35 (G): CA 42.719 42.719 44.560 -1.841 RESID 35 (G): H 8.653 8.653 8.274 0.379 RESID 36 (G): N 110.824 110.824 107.705 3.119 RESID 36 (G): CA 41.099 41.099 44.987 -3.888 RESID 36 (G): H 7.601 7.601 7.651 -0.050 RESID 37 (P): HA 4.571 4.571 4.580 -0.009 RESID 37 (P): CA 60.012 60.012 62.392 -2.380 RESID 37 (P): CB 29.470 29.470 32.297 -2.828 RESID 38 (A): N 127.841 127.841 127.814 0.027 RESID 38 (A): HA 4.127 4.127 4.497 -0.370 RESID 38 (A): CA 48.117 48.117 51.559 -3.442 RESID 38 (A): CB 16.655 16.655 19.881 -3.227 RESID 38 (A): H 7.486 7.486 8.397 -0.911 RESID 39 (K): N 121.148 121.148 124.217 -3.069 RESID 39 (K): HA 4.115 4.115 4.342 -0.227 RESID 39 (K): CA 55.674 55.674 57.179 -1.505 RESID 39 (K): CB 31.223 31.223 32.280 -1.057 RESID 39 (K): H 8.042 8.042 8.502 -0.460 RESID 40 (L): N 118.817 118.817 124.186 -5.369 RESID 40 (L): HA 5.122 5.122 4.913 0.209 RESID 40 (L): CA 50.156 50.156 54.156 -4.000 RESID 40 (L): CB 42.172 42.172 43.832 -1.660 RESID 40 (L): H 7.901 7.901 8.701 -0.800 RESID 41 (Y): N 117.843 117.843 117.983 -0.140 RESID 41 (Y): HA 5.303 5.303 5.230 0.073 RESID 41 (Y): CA 53.394 53.394 56.708 -3.314 RESID 41 (Y): CB 39.419 39.419 41.529 -2.110 RESID 41 (Y): H 9.109 9.109 9.268 -0.159 RESID 42 (N): N 117.689 117.689 120.934 -3.245 RESID 42 (N): HA 4.984 4.984 4.697 0.287 RESID 42 (N): CA 48.001 48.001 52.935 -4.934 RESID 42 (N): CB 36.514 36.514 39.836 -3.322 RESID 42 (N): H 8.239 8.239 8.311 -0.072 RESID 43 (D): N 116.760 116.760 116.205 0.555 RESID 43 (D): HA 4.170 4.170 4.626 -0.456 RESID 43 (D): CA 53.123 53.123 55.089 -1.966 RESID 43 (D): CB 37.355 37.355 40.274 -2.919 RESID 43 (D): H 8.650 8.650 8.631 0.019 RESID 44 (K): N 118.108 118.108 119.668 -1.560 RESID 44 (K): HA 4.359 4.359 4.451 -0.092 RESID 44 (K): CA 52.676 52.676 55.823 -3.147 RESID 44 (K): CB 30.170 30.170 32.746 -2.576 RESID 44 (K): H 7.505 7.505 7.635 -0.130 RESID 45 (G): N 108.163 108.163 108.050 0.113 RESID 45 (G): CA 42.988 42.988 45.717 -2.729 RESID 45 (G): H 8.117 8.117 8.438 -0.321 RESID 46 (E): N 120.173 120.173 119.305 0.868 RESID 46 (E): HA 4.345 4.345 4.612 -0.267 RESID 46 (E): CA 52.409 52.409 54.345 -1.936 RESID 46 (E): CB 27.408 27.408 31.345 -3.937 RESID 46 (E): H 7.884 7.884 8.228 -0.344 RESID 47 (Y): N 123.803 123.803 120.165 3.638 RESID 47 (Y): HA 4.351 4.351 4.323 0.028 RESID 47 (Y): CA 54.317 54.317 56.828 -2.511 RESID 47 (Y): CB 35.858 35.858 39.637 -3.779 RESID 47 (Y): H 8.710 8.710 8.668 0.042 RESID 48 (I): N 123.458 123.458 116.841 6.617 RESID 48 (I): HA 4.173 4.173 4.051 0.122 RESID 48 (I): CA 58.314 58.314 60.410 -2.096 RESID 48 (I): CB 36.129 36.129 38.351 -2.222 RESID 48 (I): H 8.416 8.416 7.792 0.624 RESID 49 (G): N 107.257 107.257 110.026 -2.769 RESID 49 (G): CA 41.367 41.367 44.806 -3.439 RESID 49 (G): H 5.472 5.472 7.759 -2.287 RESID 50 (D): N 116.887 116.887 115.598 1.289 RESID 50 (D): HA 5.043 5.043 5.018 0.025 RESID 50 (D): CA 50.588 50.588 53.583 -2.995 RESID 50 (D): CB 37.448 37.448 42.962 -5.514 RESID 50 (D): H 8.234 8.234 8.566 -0.332 RESID 51 (S): N 112.664 112.664 113.491 -0.827 RESID 51 (S): HA 4.439 4.439 5.257 -0.818 RESID 51 (S): CA 55.489 55.489 57.812 -2.323 RESID 51 (S): CB 61.559 61.559 65.392 -3.833 RESID 51 (S): H 7.689 7.689 7.661 0.028 RESID 52 (Y): N 122.672 122.672 119.982 2.690 RESID 52 (Y): HA 4.732 4.732 4.787 -0.055 RESID 52 (Y): CA 55.168 55.168 57.536 -2.368 RESID 52 (Y): CB 38.599 38.599 38.515 0.084 RESID 52 (Y): H 8.231 8.231 7.865 0.366 RESID 53 (S): N 123.803 123.803 116.400 7.403 RESID 53 (S): HA 5.429 5.429 5.566 -0.137 RESID 53 (S): CA 53.508 53.508 56.984 -3.476 RESID 53 (S): CB 61.674 61.674 66.747 -5.073 RESID 53 (S): H 8.008 8.008 8.610 -0.602 RESID 54 (A): N 125.516 125.516 122.222 3.294 RESID 54 (A): HA 4.289 4.289 4.694 -0.405 RESID 54 (A): CA 49.097 49.097 51.606 -2.509 RESID 54 (A): CB 20.259 20.259 21.618 -1.359 RESID 54 (A): H 8.089 8.089 8.801 -0.712 RESID 55 (Q): N 118.838 118.838 124.441 -5.603 RESID 55 (Q): HA 4.975 4.975 5.064 -0.089 RESID 55 (Q): CA 52.306 52.306 54.891 -2.585 RESID 55 (Q): CB 26.138 26.138 30.063 -3.925 RESID 55 (Q): H 8.100 8.100 8.701 -0.601 RESID 56 (I): N 124.748 124.748 128.264 -3.516 RESID 56 (I): HA 4.246 4.246 4.129 0.117 RESID 56 (I): CA 57.529 57.529 60.755 -3.226 RESID 56 (I): CB 34.915 34.915 35.050 -0.135 RESID 56 (I): H 8.910 8.910 8.652 0.258 RESID 57 (R): N 127.183 127.183 123.407 3.776 RESID 57 (R): HA 4.777 4.777 4.693 0.084 RESID 57 (R): CA 52.455 52.455 55.631 -3.176 RESID 57 (R): CB 28.839 28.839 30.437 -1.598 RESID 57 (R): H 8.979 8.979 8.133 0.846 RESID 58 (T): N 109.995 109.995 108.571 1.424 RESID 58 (T): HA 4.529 4.529 4.674 -0.145 RESID 58 (T): CA 57.124 57.124 59.650 -2.526 RESID 58 (T): CB 68.143 68.143 71.222 -3.079 RESID 58 (T): H 7.150 7.150 7.362 -0.212 RESID 59 (A): N 123.143 123.143 122.506 0.637 RESID 59 (A): HA 4.167 4.167 4.187 -0.020 RESID 59 (A): CA 52.603 52.603 53.994 -1.391 RESID 59 (A): CB 16.910 16.910 18.907 -1.996 RESID 59 (A): H 8.531 8.531 8.508 0.023 RESID 60 (T): N 105.988 105.988 107.488 -1.500 RESID 60 (T): HA 5.471 5.471 5.111 0.360 RESID 60 (T): CA 56.904 56.904 60.629 -3.725 RESID 60 (T): CB 69.111 69.111 71.385 -2.274 RESID 60 (T): H 7.521 7.521 7.583 -0.062 RESID 61 (M): N 124.706 124.706 122.283 2.423 RESID 61 (M): HA 4.641 4.641 5.037 -0.396 RESID 61 (M): CA 52.883 52.883 53.852 -0.969 RESID 61 (M): CB 32.345 32.345 37.359 -5.014 RESID 61 (M): H 8.758 8.758 9.372 -0.614 RESID 62 (S): N 117.004 117.004 115.761 1.243 RESID 62 (S): HA 5.551 5.551 5.159 0.392 RESID 62 (S): CA 54.255 54.255 57.940 -3.685 RESID 62 (S): CB 64.130 64.130 65.529 -1.399 RESID 62 (S): H 8.164 8.164 8.533 -0.369 RESID 63 (C): N 120.270 120.270 119.280 0.990 RESID 63 (C): HA 5.075 5.075 5.198 -0.123 RESID 63 (C): CA 54.676 54.676 57.431 -2.755 RESID 63 (C): CB 28.679 28.679 32.329 -3.650 RESID 63 (C): H 8.537 8.537 8.697 -0.160 RESID 64 (C): N 120.868 120.868 117.842 3.026 RESID 64 (C): HA 5.918 5.918 5.758 0.160 RESID 64 (C): CA 53.204 53.204 56.427 -3.223 RESID 64 (C): CB 30.216 30.216 31.703 -1.487 RESID 64 (C): H 9.307 9.307 9.352 -0.045 RESID 65 (T): N 109.830 109.830 111.557 -1.727 RESID 65 (T): HA 5.426 5.426 5.165 0.261 RESID 65 (T): CA 58.465 58.465 59.987 -1.522 RESID 65 (T): CB 69.665 69.665 71.788 -2.123 RESID 65 (T): H 8.447 8.447 8.058 0.389 RESID 66 (N): N 114.459 114.459 118.121 -3.662 RESID 66 (N): HA 4.656 4.656 4.460 0.196 RESID 66 (N): CA 49.879 49.879 52.602 -2.723 RESID 66 (N): CB 36.267 36.267 39.320 -3.053 RESID 66 (N): H 9.300 9.300 8.197 1.103 RESID 67 (G): N 103.647 103.647 105.750 -2.103 RESID 67 (G): CA 43.796 43.796 45.225 -1.429 RESID 67 (G): H 8.237 8.237 8.672 -0.435 RESID 69 (A): N 121.911 121.911 124.796 -2.885 RESID 69 (A): HA 4.244 4.244 4.445 -0.201 RESID 69 (A): CA 49.758 49.758 51.779 -2.021 RESID 69 (A): CB 17.376 17.376 21.229 -3.853 RESID 69 (A): H 7.677 7.677 7.778 -0.101 RESID 70 (F): N 114.118 114.118 117.405 -3.287 RESID 70 (F): HA 4.965 4.965 4.968 -0.003 RESID 70 (F): CA 53.129 53.129 58.462 -5.333 RESID 70 (F): CB 37.917 37.917 42.849 -4.932 RESID 70 (F): H 8.549 8.549 8.954 -0.405 RESID 71 (F): N 110.252 110.252 114.030 -3.778 RESID 71 (F): HA 4.247 4.247 4.124 0.123 RESID 71 (F): CA 54.475 54.475 55.891 -1.416 RESID 71 (F): CB 38.123 38.123 40.795 -2.672 RESID 71 (F): H 6.617 6.617 7.294 -0.677 RESID 72 (M): N 118.637 118.637 118.276 0.361 RESID 72 (M): HA 4.800 4.800 4.729 0.071 RESID 72 (M): CA 53.108 53.108 54.633 -1.525 RESID 72 (M): CB 35.826 35.826 36.655 -0.829 RESID 72 (M): H 8.162 8.162 8.219 -0.057 RESID 73 (T): N 117.278 117.278 115.022 2.256 RESID 73 (T): HA 5.018 5.018 5.104 -0.086 RESID 73 (T): CA 58.316 58.316 60.833 -2.517 RESID 73 (T): CB 69.118 69.118 71.601 -2.483 RESID 73 (T): H 9.220 9.220 8.779 0.441 RESID 74 (C): N 124.101 124.101 125.290 -1.189 RESID 74 (C): HA 5.076 5.076 5.160 -0.084 RESID 74 (C): CA 54.219 54.219 56.179 -1.960 RESID 74 (C): CB 27.012 27.012 28.293 -1.280 RESID 74 (C): H 8.958 8.958 8.947 0.011 RESID 75 (A): N 132.901 132.901 123.106 9.795 RESID 75 (A): HA 4.975 4.975 4.077 0.898 RESID 75 (A): CA 47.826 47.826 53.087 -5.261 RESID 75 (A): CB 18.111 18.111 19.130 -1.019 RESID 75 (A): H 8.834 8.834 7.258 1.576 RESID 76 (G): N 110.691 110.691 109.410 1.281 RESID 76 (G): CA 41.784 41.784 44.379 -2.595 RESID 76 (G): H 8.265 8.265 7.840 0.425 RESID 77 (S): N 115.145 115.145 113.704 1.441 RESID 77 (S): HA 4.980 4.980 5.461 -0.481 RESID 77 (S): CA 54.022 54.022 57.082 -3.060 RESID 77 (S): CB 62.987 62.987 67.208 -4.221 RESID 77 (S): H 8.723 8.723 8.919 -0.196 RESID 78 (V): N 124.775 124.775 120.069 4.706 RESID 78 (V): HA 4.634 4.634 5.379 -0.745 RESID 78 (V): CA 58.437 58.437 59.527 -1.090 RESID 78 (V): CB 32.177 32.177 34.958 -2.781 RESID 78 (V): H 8.963 8.963 8.766 0.197 RESID 79 (S): N 118.951 118.951 119.010 -0.059 RESID 79 (S): HA 5.619 5.619 5.479 0.140 RESID 79 (S): CA 53.011 53.011 56.982 -3.971 RESID 79 (S): CB 64.197 64.197 66.975 -2.778 RESID 79 (S): H 8.661 8.661 8.727 -0.066 RESID 80 (S): N 114.750 114.750 113.814 0.936 RESID 80 (S): HA 4.439 4.439 4.880 -0.441 RESID 80 (S): CA 56.198 56.198 57.882 -1.684 RESID 80 (S): CB 63.490 63.490 65.272 -1.782 RESID 80 (S): H 8.563 8.563 8.738 -0.175 RESID 81 (I): N 120.003 120.003 118.073 1.930 RESID 81 (I): HA 4.576 4.576 4.641 -0.065 RESID 81 (I): CA 57.951 57.951 60.412 -2.461 RESID 81 (I): CB 36.011 36.011 39.482 -3.471 RESID 81 (I): H 8.366 8.366 8.789 -0.423 RESID 82 (S): N 119.139 119.139 117.598 1.541 RESID 82 (S): HA 4.158 4.158 4.476 -0.318 RESID 82 (S): CA 56.910 56.910 59.097 -2.187 RESID 82 (S): CB 62.055 62.055 64.191 -2.136 RESID 82 (S): H 8.204 8.204 7.688 0.516 RESID 83 (E): N 118.350 118.350 120.577 -2.227 RESID 83 (E): HA 4.133 4.133 4.328 -0.195 RESID 83 (E): CA 53.267 53.267 56.436 -3.169 RESID 83 (E): CB 27.763 27.763 30.437 -2.674 RESID 83 (E): H 8.381 8.381 8.566 -0.185 RESID 84 (A): N 121.665 121.665 121.967 -0.302 RESID 84 (A): HA 3.542 3.542 4.075 -0.533 RESID 84 (A): CA 50.621 50.621 53.133 -2.512 RESID 84 (A): CB 16.540 16.540 18.954 -2.414 RESID 84 (A): H 8.482 8.482 8.234 0.248 RESID 85 (G): N 108.356 108.356 105.993 2.363 RESID 85 (G): CA 42.955 42.955 45.557 -2.602 RESID 85 (G): H 8.078 8.078 8.422 -0.344 RESID 86 (K): N 121.491 121.491 122.879 -1.388 RESID 86 (K): HA 4.638 4.638 4.618 0.020 RESID 86 (K): CA 51.073 51.073 54.816 -3.743 RESID 86 (K): CB 29.750 29.750 32.185 -2.435 RESID 86 (K): H 8.225 8.225 8.105 0.120 RESID 87 (R): N 121.874 121.874 123.825 -1.951 RESID 87 (R): HA 5.673 5.673 5.305 0.368 RESID 87 (R): CA 52.139 52.139 54.071 -1.932 RESID 87 (R): CB 32.163 32.163 32.886 -0.723 RESID 87 (R): H 9.979 9.979 8.796 1.183 RESID 88 (L): N 125.264 125.264 122.108 3.156 RESID 88 (L): HA 4.562 4.562 5.016 -0.454 RESID 88 (L): CA 50.284 50.284 55.003 -4.719 RESID 88 (L): CB 42.309 42.309 44.156 -1.847 RESID 88 (L): H 8.756 8.756 8.687 0.069 RESID 89 (H): N 125.453 125.453 126.370 -0.917 RESID 89 (H): HA 5.188 5.188 4.894 0.294 RESID 89 (H): CA 51.389 51.389 55.496 -4.107 RESID 89 (H): CB 27.731 27.731 31.987 -4.256 RESID 89 (H): H 8.910 8.910 9.124 -0.214 RESID 90 (I): N 126.486 126.486 126.569 -0.083 RESID 90 (I): HA 5.020 5.020 4.653 0.367 RESID 90 (I): CA 55.642 55.642 59.521 -3.879 RESID 90 (I): CB 38.696 38.696 41.740 -3.044 RESID 90 (I): H 8.689 8.689 7.864 0.825 RESID 91 (T): N 123.200 123.200 122.190 1.010 RESID 91 (T): HA 5.017 5.017 4.643 0.374 RESID 91 (T): CA 58.555 58.555 61.241 -2.686 RESID 91 (T): CB 68.702 68.702 70.763 -2.061 RESID 91 (T): H 8.636 8.636 8.737 -0.101 RESID 92 (V): N 127.071 127.071 122.085 4.986 RESID 92 (V): HA 5.018 5.018 4.914 0.104 RESID 92 (V): CA 57.969 57.969 60.653 -2.684 RESID 92 (V): CB 31.323 31.323 32.641 -1.318 RESID 92 (V): H 9.162 9.162 8.971 0.191 RESID 93 (I): N 127.095 127.095 125.745 1.350 RESID 93 (I): HA 4.461 4.461 4.906 -0.445 RESID 93 (I): CA 57.972 57.972 59.788 -1.816 RESID 93 (I): CB 38.929 38.929 41.849 -2.920 RESID 93 (I): H 9.313 9.313 9.060 0.253 RESID 94 (G): N 111.893 111.893 111.468 0.425 RESID 94 (G): CA 41.781 41.781 44.112 -2.331 RESID 94 (G): H 8.577 8.577 8.812 -0.235 RESID 95 (Y): N 123.099 123.099 120.341 2.758 RESID 95 (Y): HA 5.399 5.399 5.530 -0.131 RESID 95 (Y): CA 54.052 54.052 56.214 -2.162 RESID 95 (Y): CB 41.285 41.285 43.805 -2.520 RESID 95 (Y): H 9.640 9.640 9.197 0.443 RESID 96 (I): N 116.705 116.705 120.932 -4.227 RESID 96 (I): HA 4.208 4.208 4.457 -0.249 RESID 96 (I): CA 58.977 58.977 60.736 -1.759 RESID 96 (I): CB 37.245 37.245 39.188 -1.943 RESID 96 (I): H 8.270 8.270 8.877 -0.607 RESID 97 (D): N 130.442 130.442 128.196 2.246 RESID 97 (D): HA 4.165 4.165 4.216 -0.051 RESID 97 (D): CA 53.736 53.736 57.501 -3.765 RESID 97 (D): CB 36.870 36.870 40.408 -3.538 RESID 97 (D): H 9.849 9.849 9.343 0.506 RESID 98 (D): N 114.957 114.957 116.958 -2.001 RESID 98 (D): HA 4.694 4.694 4.747 -0.053 RESID 98 (D): CB 36.266 36.266 42.376 -6.110 RESID 98 (D): H 8.355 8.355 8.231 0.124 RESID 99 (K): N 121.680 121.680 120.833 0.847 RESID 99 (K): HA 4.590 4.590 4.723 -0.133 RESID 99 (K): CA 52.354 52.354 55.205 -2.851 RESID 99 (K): CB 30.958 30.958 36.033 -5.075 RESID 99 (K): H 8.049 8.049 7.976 0.073 RESID 100 (E): N 127.574 127.574 123.111 4.463 RESID 100 (E): HA 3.804 3.804 4.225 -0.421 RESID 100 (E): CA 54.562 54.562 56.006 -1.444 RESID 100 (E): CB 26.808 26.808 30.318 -3.510 RESID 100 (E): H 8.839 8.839 8.896 -0.057 RESID 101 (V): N 120.606 120.606 123.519 -2.913 RESID 101 (V): HA 4.534 4.534 4.367 0.167 RESID 101 (V): CA 58.379 58.379 61.196 -2.817 RESID 101 (V): CB 31.223 31.223 33.025 -1.802 RESID 101 (V): H 8.997 8.997 8.538 0.459 RESID 102 (N): N 118.568 118.568 119.404 -0.836 RESID 102 (N): HA 4.782 4.782 4.935 -0.153 RESID 102 (N): CA 50.154 50.154 53.324 -3.170 RESID 102 (N): CB 38.848 38.848 41.234 -2.386 RESID 102 (N): H 7.598 7.598 7.776 -0.178 RESID 103 (R): N 120.366 120.366 120.176 0.190 RESID 103 (R): HA 5.051 5.051 5.380 -0.329 RESID 103 (R): CA 52.900 52.900 55.309 -2.409 RESID 103 (R): CB 31.710 31.710 31.979 -0.269 RESID 103 (R): H 8.155 8.155 8.294 -0.139 RESID 104 (L): N 128.859 128.859 115.879 12.980 RESID 104 (L): HA 4.553 4.553 5.029 -0.476 RESID 104 (L): CA 51.272 51.272 53.937 -2.665 RESID 104 (L): CB 43.549 43.549 45.315 -1.766 RESID 104 (L): H 9.271 9.271 8.631 0.640 RESID 105 (E): N 125.663 125.663 118.513 7.150 RESID 105 (E): HA 5.179 5.179 5.085 0.095 RESID 105 (E): CA 51.966 51.966 54.737 -2.771 RESID 105 (E): CB 29.358 29.358 32.371 -3.013 RESID 105 (E): H 8.346 8.346 8.416 -0.070 RESID 106 (K): N 123.659 123.659 118.455 5.204 RESID 106 (K): HA 4.281 4.281 4.384 -0.103 RESID 106 (K): CA 51.118 51.118 54.199 -3.081 RESID 106 (K): CB 34.761 34.761 36.508 -1.748 RESID 106 (K): H 8.526 8.526 8.385 0.141 RESID 107 (E): N 121.917 121.917 119.861 2.056 RESID 107 (E): HA 4.949 4.949 4.270 0.679 RESID 107 (E): CA 51.404 51.404 55.925 -4.521 RESID 107 (E): CB 29.906 29.906 31.828 -1.922 RESID 107 (E): H 7.773 7.773 7.841 -0.068 RESID 108 (Y): N 124.981 124.981 122.935 2.046 RESID 108 (Y): HA 4.720 4.720 4.794 -0.074 RESID 108 (Y): CA 54.188 54.188 56.850 -2.663 RESID 108 (Y): CB 39.101 39.101 42.337 -3.236 RESID 108 (Y): H 9.031 9.031 8.396 0.635 RESID 109 (I): N 121.680 121.680 121.313 0.367 RESID 109 (I): HA 5.471 5.471 4.681 0.790 RESID 109 (I): CA 56.592 56.592 60.633 -4.041 RESID 109 (I): CB 38.728 38.728 41.142 -2.414 RESID 109 (I): H 8.475 8.475 8.660 -0.185 RESID 110 (T): N 117.537 117.537 117.866 -0.329 RESID 110 (T): HA 4.521 4.521 4.394 0.127 RESID 110 (T): CA 59.337 59.337 61.996 -2.659 RESID 110 (T): CB 67.143 67.143 70.021 -2.878 RESID 110 (T): H 9.180 9.180 8.599 0.581 RESID 111 (D): N 122.428 122.428 125.658 -3.230 RESID 111 (D): HA 4.721 4.721 4.778 -0.057 RESID 111 (D): CA 50.135 50.135 54.090 -3.955 RESID 111 (D): CB 39.613 39.613 40.704 -1.091 RESID 111 (D): H 9.342 9.342 8.763 0.579 RESID 112 (G): N 110.714 110.714 107.214 3.500 RESID 112 (G): CA 43.084 43.084 45.459 -2.375 RESID 112 (G): H 8.333 8.333 8.623 -0.290 RESID 113 (N): N 119.462 119.462 117.197 2.265 RESID 113 (N): HA 4.926 4.926 4.959 -0.033 RESID 113 (N): CA 49.373 49.373 52.058 -2.685 RESID 113 (N): CB 37.377 37.377 40.050 -2.673 RESID 113 (N): H 8.210 8.210 7.853 0.357 RESID 114 (T): N 117.962 117.962 115.812 2.150 RESID 114 (T): HA 4.136 4.136 4.271 -0.135 RESID 114 (T): CA 62.066 62.066 63.388 -1.322 RESID 114 (T): CB 66.489 66.489 69.308 -2.818 RESID 114 (T): H 8.436 8.436 8.338 0.098 RESID 115 (L): N 132.998 132.998 128.705 4.293 RESID 115 (L): HA 4.607 4.607 4.683 -0.076 RESID 115 (L): CA 52.335 52.335 54.909 -2.574 RESID 115 (L): CB 41.546 41.546 43.282 -1.736 RESID 115 (L): H 8.789 8.789 8.771 0.018 RESID 116 (I): N 126.586 126.586 124.250 2.336 RESID 116 (I): HA 4.784 4.784 4.852 -0.068 RESID 116 (I): CA 58.270 58.270 60.773 -2.503 RESID 116 (I): CB 37.909 37.909 41.710 -3.801 RESID 116 (I): H 8.637 8.637 8.355 0.282 RESID 117 (E): N 127.084 127.084 124.878 2.206 RESID 117 (E): HA 4.830 4.830 4.770 0.060 RESID 117 (E): CA 51.847 51.847 54.739 -2.892 RESID 117 (E): CB 32.299 32.299 32.947 -0.647 RESID 117 (E): H 8.933 8.933 9.132 -0.199 RESID 118 (T): N 110.826 110.826 111.293 -0.467 RESID 118 (T): HA 5.190 5.190 5.330 -0.140 RESID 118 (T): CA 57.036 57.036 60.769 -3.733 RESID 118 (T): CB 69.888 69.888 71.607 -1.719 RESID 118 (T): H 8.664 8.664 8.408 0.256 RESID 119 (F): N 115.915 115.915 116.675 -0.760 RESID 119 (F): HA 4.999 4.999 5.101 -0.102 RESID 119 (F): CA 53.804 53.804 56.066 -2.262 RESID 119 (F): CB 39.787 39.787 41.048 -1.261 RESID 119 (F): H 8.087 8.087 8.296 -0.209 RESID 120 (S): N 114.953 114.953 116.426 -1.473 RESID 120 (S): HA 5.383 5.383 4.682 0.701 RESID 120 (S): CA 55.192 55.192 57.981 -2.789 RESID 120 (S): CB 62.113 62.113 65.046 -2.933 RESID 120 (S): H 8.627 8.627 8.746 -0.119 RESID 121 (V): N 124.122 124.122 124.651 -0.529 RESID 121 (V): HA 4.349 4.349 4.572 -0.223 RESID 121 (V): CA 59.005 59.005 61.216 -2.211 RESID 121 (V): CB 34.127 34.127 34.375 -0.248 RESID 121 (V): H 8.866 8.866 8.473 0.393 RESID 122 (S): N 119.703 119.703 122.750 -3.047 RESID 122 (S): HA 5.598 5.598 5.547 0.051 RESID 122 (S): CA 53.065 53.065 56.913 -3.848 RESID 122 (S): CB 63.442 63.442 66.796 -3.354 RESID 122 (S): H 8.334 8.334 8.568 -0.234 RESID 123 (T): N 113.276 113.276 111.159 2.117 RESID 123 (T): HA 4.093 4.093 4.629 -0.536 RESID 123 (T): CA 60.143 60.143 61.472 -1.329 RESID 123 (T): CB 64.437 64.437 69.886 -5.449 RESID 123 (T): H 8.898 8.898 8.521 0.377 RESID 124 (K): N 119.191 119.191 119.984 -0.793 RESID 124 (K): HA 4.324 4.324 4.524 -0.200 RESID 124 (K): CA 53.486 53.486 56.828 -3.342 RESID 124 (K): CB 32.376 32.376 34.071 -1.695 RESID 124 (K): H 7.569 7.569 7.987 -0.418 RESID 125 (E): N 124.243 124.243 123.435 0.808 RESID 125 (E): HA 4.255 4.255 4.700 -0.445 RESID 125 (E): CA 53.830 53.830 55.402 -1.572 RESID 125 (E): CB 27.674 27.674 31.443 -3.769 RESID 125 (E): H 8.359 8.359 8.236 0.123 N HA C CA CB H RESID 3 (S): -1.358 -0.294 ----- -2.609 -3.479 0.076 RESID 4 (D): -1.446 -0.355 ----- -2.749 -2.896 -0.420 RESID 5 (F): -1.123 -0.280 ----- -1.947 -3.556 -0.017 RESID 6 (Q): -2.141 -0.388 ----- -2.224 -1.344 -0.446 RESID 7 (T): 1.155 0.369 ----- -2.595 -2.128 0.032 RESID 8 (G): 3.552 ----- ----- -1.914 ----- 0.845 RESID 9 (I): -1.627 -0.607 ----- -0.981 -5.563 0.734 RESID 10 (H): 10.081 -0.163 ----- -1.051 -1.413 0.359 RESID 11 (K): 2.736 0.163 ----- -2.618 -1.741 0.437 RESID 12 (I): 2.677 0.188 ----- -3.042 -3.817 -0.349 RESID 13 (V): 0.757 -0.041 ----- -2.831 -1.941 -0.059 RESID 14 (I): 0.350 -0.133 ----- -2.001 -3.228 -0.030 RESID 15 (Q): 5.171 0.093 ----- -3.134 -4.052 0.300 RESID 16 (Q): 1.721 0.367 ----- -3.533 -2.372 0.550 RESID 17 (S): -0.182 -0.242 ----- -3.039 -3.621 -0.147 RESID 18 (G): -0.508 ----- ----- -3.091 ----- 0.560 RESID 19 (D): 3.205 0.326 ----- -2.563 -2.291 1.293 RESID 20 (T): -4.273 -0.879 ----- 0.439 -3.124 -0.166 RESID 21 (D): -2.911 -0.245 ----- -1.576 -5.294 0.156 RESID 22 (S): -0.334 -0.172 ----- -1.012 -3.092 0.296 RESID 23 (F): -0.816 0.175 ----- -2.683 1.840 0.079 RESID 24 (E): 1.313 0.002 ----- -2.291 -2.691 0.421 RESID 25 (V): 4.028 -0.004 ----- -2.940 -3.367 0.724 RESID 26 (S): -1.411 0.032 ----- -3.384 -1.827 -0.206 RESID 27 (V): -8.193 0.945 ----- -4.136 1.714 -0.167 RESID 28 (S): -3.962 0.487 ----- -4.623 -2.047 0.139 RESID 29 (I): 5.797 0.575 ----- -2.874 -1.806 1.302 RESID 30 (G): -0.589 ----- ----- -2.373 ----- 0.110 RESID 31 (G): 3.594 ----- ----- -1.899 ----- 1.964 RESID 32 (A): 1.549 -0.208 ----- -2.050 -1.910 -0.010 RESID 33 (D): 2.495 -1.257 ----- -3.434 -3.589 -0.280 RESID 34 (K): -3.828 -0.291 ----- 0.470 -1.357 -0.445 RESID 35 (G): -5.703 ----- ----- -1.841 ----- 0.379 RESID 36 (G): 3.119 ----- ----- -3.888 ----- -0.050 RESID 37 (P): ----- -0.009 ----- -2.380 -2.828 ----- RESID 38 (A): 0.027 -0.370 ----- -3.442 -3.227 -0.911 RESID 39 (K): -3.069 -0.227 ----- -1.505 -1.057 -0.460 RESID 40 (L): -5.369 0.209 ----- -4.000 -1.660 -0.800 RESID 41 (Y): -0.140 0.073 ----- -3.314 -2.110 -0.159 RESID 42 (N): -3.245 0.287 ----- -4.934 -3.322 -0.072 RESID 43 (D): 0.555 -0.456 ----- -1.966 -2.919 0.019 RESID 44 (K): -1.560 -0.092 ----- -3.147 -2.576 -0.130 RESID 45 (G): 0.113 ----- ----- -2.729 ----- -0.321 RESID 46 (E): 0.868 -0.267 ----- -1.936 -3.937 -0.344 RESID 47 (Y): 3.638 0.028 ----- -2.511 -3.779 0.042 RESID 48 (I): 6.617 0.122 ----- -2.096 -2.222 0.624 RESID 49 (G): -2.769 ----- ----- -3.439 ----- -2.287 RESID 50 (D): 1.289 0.025 ----- -2.995 -5.514 -0.332 RESID 51 (S): -0.827 -0.818 ----- -2.323 -3.833 0.028 RESID 52 (Y): 2.690 -0.055 ----- -2.368 0.084 0.366 RESID 53 (S): 7.403 -0.137 ----- -3.476 -5.073 -0.602 RESID 54 (A): 3.294 -0.405 ----- -2.509 -1.359 -0.712 RESID 55 (Q): -5.603 -0.089 ----- -2.585 -3.925 -0.601 RESID 56 (I): -3.516 0.117 ----- -3.226 -0.135 0.258 RESID 57 (R): 3.776 0.084 ----- -3.176 -1.598 0.846 RESID 58 (T): 1.424 -0.145 ----- -2.526 -3.079 -0.212 RESID 59 (A): 0.637 -0.020 ----- -1.391 -1.996 0.023 RESID 60 (T): -1.500 0.360 ----- -3.725 -2.274 -0.062 RESID 61 (M): 2.423 -0.396 ----- -0.969 -5.014 -0.614 RESID 62 (S): 1.243 0.392 ----- -3.685 -1.399 -0.369 RESID 63 (C): 0.990 -0.123 ----- -2.755 -3.650 -0.160 RESID 64 (C): 3.026 0.160 ----- -3.223 -1.487 -0.045 RESID 65 (T): -1.727 0.261 ----- -1.522 -2.123 0.389 RESID 66 (N): -3.662 0.196 ----- -2.723 -3.053 1.103 RESID 67 (G): -2.103 ----- ----- -1.429 ----- -0.435 RESID 69 (A): -2.885 -0.201 ----- -2.021 -3.853 -0.101 RESID 70 (F): -3.287 -0.003 ----- -5.333 -4.932 -0.405 RESID 71 (F): -3.778 0.123 ----- -1.416 -2.672 -0.677 RESID 72 (M): 0.361 0.071 ----- -1.525 -0.829 -0.057 RESID 73 (T): 2.256 -0.086 ----- -2.517 -2.483 0.441 RESID 74 (C): -1.189 -0.084 ----- -1.960 -1.280 0.011 RESID 75 (A): 9.795 0.898 ----- -5.261 -1.019 1.576 RESID 76 (G): 1.281 ----- ----- -2.595 ----- 0.425 RESID 77 (S): 1.441 -0.481 ----- -3.060 -4.221 -0.196 RESID 78 (V): 4.706 -0.745 ----- -1.090 -2.781 0.197 RESID 79 (S): -0.059 0.140 ----- -3.971 -2.778 -0.066 RESID 80 (S): 0.936 -0.441 ----- -1.684 -1.782 -0.175 RESID 81 (I): 1.930 -0.065 ----- -2.461 -3.471 -0.423 RESID 82 (S): 1.541 -0.318 ----- -2.187 -2.136 0.516 RESID 83 (E): -2.227 -0.195 ----- -3.169 -2.674 -0.185 RESID 84 (A): -0.302 -0.533 ----- -2.512 -2.414 0.248 RESID 85 (G): 2.363 ----- ----- -2.602 ----- -0.344 RESID 86 (K): -1.388 0.020 ----- -3.743 -2.435 0.120 RESID 87 (R): -1.951 0.368 ----- -1.932 -0.723 1.183 RESID 88 (L): 3.156 -0.454 ----- -4.719 -1.847 0.069 RESID 89 (H): -0.917 0.294 ----- -4.107 -4.256 -0.214 RESID 90 (I): -0.083 0.367 ----- -3.879 -3.044 0.825 RESID 91 (T): 1.010 0.374 ----- -2.686 -2.061 -0.101 RESID 92 (V): 4.986 0.104 ----- -2.684 -1.318 0.191 RESID 93 (I): 1.350 -0.445 ----- -1.816 -2.920 0.253 RESID 94 (G): 0.425 ----- ----- -2.331 ----- -0.235 RESID 95 (Y): 2.758 -0.131 ----- -2.162 -2.520 0.443 RESID 96 (I): -4.227 -0.249 ----- -1.759 -1.943 -0.607 RESID 97 (D): 2.246 -0.051 ----- -3.765 -3.538 0.506 RESID 98 (D): -2.001 -0.053 ----- ----- -6.110 0.124 RESID 99 (K): 0.847 -0.133 ----- -2.851 -5.075 0.073 RESID 100 (E): 4.463 -0.421 ----- -1.444 -3.510 -0.057 RESID 101 (V): -2.913 0.167 ----- -2.817 -1.802 0.459 RESID 102 (N): -0.836 -0.153 ----- -3.170 -2.386 -0.178 RESID 103 (R): 0.190 -0.329 ----- -2.409 -0.269 -0.139 RESID 104 (L): 12.980 -0.476 ----- -2.665 -1.766 0.640 RESID 105 (E): 7.150 0.095 ----- -2.771 -3.013 -0.070 RESID 106 (K): 5.204 -0.103 ----- -3.081 -1.748 0.141 RESID 107 (E): 2.056 0.679 ----- -4.521 -1.922 -0.068 RESID 108 (Y): 2.046 -0.074 ----- -2.663 -3.236 0.635 RESID 109 (I): 0.367 0.790 ----- -4.041 -2.414 -0.185 RESID 110 (T): -0.329 0.127 ----- -2.659 -2.878 0.581 RESID 111 (D): -3.230 -0.057 ----- -3.955 -1.091 0.579 RESID 112 (G): 3.500 ----- ----- -2.375 ----- -0.290 RESID 113 (N): 2.265 -0.033 ----- -2.685 -2.673 0.357 RESID 114 (T): 2.150 -0.135 ----- -1.322 -2.818 0.098 RESID 115 (L): 4.293 -0.076 ----- -2.574 -1.736 0.018 RESID 116 (I): 2.336 -0.068 ----- -2.503 -3.801 0.282 RESID 117 (E): 2.206 0.060 ----- -2.892 -0.647 -0.199 RESID 118 (T): -0.467 -0.140 ----- -3.733 -1.719 0.256 RESID 119 (F): -0.760 -0.102 ----- -2.262 -1.261 -0.209 RESID 120 (S): -1.473 0.701 ----- -2.789 -2.933 -0.119 RESID 121 (V): -0.529 -0.223 ----- -2.211 -0.248 0.393 RESID 122 (S): -3.047 0.051 ----- -3.848 -3.354 -0.234 RESID 123 (T): 2.117 -0.536 ----- -1.329 -5.449 0.377 RESID 124 (K): -0.793 -0.200 ----- -3.342 -1.695 -0.418 RESID 125 (E): 0.808 -0.445 ----- -1.572 -3.769 0.123 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 121 Average Difference: -0.634 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 109 Average Difference: 0.055 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.830 ppm Count: 122 Average Difference: 2.651 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 2.923 ppm Count: 110 Average Difference: 2.578 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 121 Average Difference: -0.068 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.903 -1.205 RESID 2 (A): CB 16.688 16.688 19.224 -2.536 RESID 3 (S): N 113.663 113.663 116.933 -3.270 RESID 3 (S): HA 4.296 4.296 4.663 -0.367 RESID 3 (S): CA 55.573 55.573 58.188 -2.615 RESID 3 (S): CB 60.888 60.888 65.275 -4.387 RESID 3 (S): H 8.301 8.301 8.098 0.203 RESID 4 (D): N 121.532 121.532 122.203 -0.671 RESID 4 (D): HA 4.394 4.394 4.724 -0.330 RESID 4 (D): CA 51.748 51.748 54.325 -2.577 RESID 4 (D): CB 38.614 38.614 41.292 -2.678 RESID 4 (D): H 7.874 7.874 7.990 -0.116 RESID 5 (F): N 119.126 119.126 120.749 -1.623 RESID 5 (F): HA 4.535 4.535 4.803 -0.268 RESID 5 (F): CA 54.589 54.589 57.578 -2.989 RESID 5 (F): CB 37.079 37.079 40.382 -3.303 RESID 5 (F): H 7.832 7.832 8.023 -0.191 RESID 6 (Q): N 122.092 122.092 125.694 -3.602 RESID 6 (Q): HA 4.417 4.417 4.818 -0.401 RESID 6 (Q): CA 53.128 53.128 55.124 -1.996 RESID 6 (Q): CB 27.477 27.477 29.009 -1.532 RESID 6 (Q): H 8.447 8.447 8.666 -0.219 RESID 7 (T): N 114.717 114.717 111.959 2.758 RESID 7 (T): HA 5.035 5.035 4.754 0.281 RESID 7 (T): CA 57.906 57.906 61.204 -3.298 RESID 7 (T): CB 68.370 68.370 70.876 -2.506 RESID 7 (T): H 8.145 8.145 8.190 -0.045 RESID 8 (G): N 111.628 111.628 108.378 3.250 RESID 8 (G): CA 43.774 43.774 46.018 -2.244 RESID 8 (G): H 9.234 9.234 8.618 0.616 RESID 9 (I): N 119.585 119.585 120.795 -1.210 RESID 9 (I): HA 3.934 3.934 4.615 -0.681 RESID 9 (I): CA 58.907 58.907 60.528 -1.621 RESID 9 (I): CB 35.738 35.738 41.974 -6.236 RESID 9 (I): H 8.603 8.603 7.955 0.648 RESID 10 (H): N 133.616 133.616 123.699 9.917 RESID 10 (H): HA 5.185 5.185 5.433 -0.248 RESID 10 (H): CA 53.587 53.587 54.433 -0.846 RESID 10 (H): CB 30.817 30.817 33.396 -2.579 RESID 10 (H): H 8.599 8.599 8.906 -0.307 RESID 11 (K): N 122.949 122.949 119.305 3.644 RESID 11 (K): HA 5.236 5.236 5.094 0.142 RESID 11 (K): CA 52.748 52.748 55.302 -2.554 RESID 11 (K): CB 35.137 35.137 36.276 -1.139 RESID 11 (K): H 8.775 8.775 9.195 -0.420 RESID 12 (I): N 125.260 125.260 120.404 4.856 RESID 12 (I): HA 5.273 5.273 5.023 0.250 RESID 12 (I): CA 55.780 55.780 59.842 -4.062 RESID 12 (I): CB 38.767 38.767 41.535 -2.768 RESID 12 (I): H 8.578 8.578 8.781 -0.203 RESID 13 (V): N 126.515 126.515 126.131 0.384 RESID 13 (V): HA 4.795 4.795 4.663 0.132 RESID 13 (V): CA 58.115 58.115 60.901 -2.786 RESID 13 (V): CB 32.948 32.948 34.730 -1.782 RESID 13 (V): H 9.052 9.052 9.213 -0.161 RESID 14 (I): N 125.803 125.803 124.779 1.024 RESID 14 (I): HA 5.008 5.008 4.871 0.137 RESID 14 (I): CA 57.539 57.539 59.805 -2.266 RESID 14 (I): CB 38.656 38.656 42.127 -3.470 RESID 14 (I): H 8.974 8.974 8.384 0.590 RESID 15 (Q): N 125.773 125.773 119.828 5.945 RESID 15 (Q): HA 5.433 5.433 5.038 0.395 RESID 15 (Q): CA 51.002 51.002 54.547 -3.545 RESID 15 (Q): CB 29.637 29.637 33.555 -3.918 RESID 15 (Q): H 9.244 9.244 8.659 0.585 RESID 16 (Q): N 119.832 119.832 117.325 2.507 RESID 16 (Q): HA 5.741 5.741 5.480 0.261 RESID 16 (Q): CA 50.572 50.572 54.493 -3.921 RESID 16 (Q): CB 30.039 30.039 32.638 -2.599 RESID 16 (Q): H 8.964 8.964 8.172 0.792 RESID 17 (S): N 115.201 115.201 114.955 0.246 RESID 17 (S): HA 4.526 4.526 4.733 -0.207 RESID 17 (S): CA 54.831 54.831 57.864 -3.033 RESID 17 (S): CB 62.930 62.930 66.722 -3.792 RESID 17 (S): H 8.770 8.770 8.651 0.119 RESID 18 (G): N 109.321 109.321 109.918 -0.597 RESID 18 (G): CA 41.737 41.737 44.791 -3.054 RESID 18 (G): H 8.798 8.798 8.189 0.609 RESID 19 (D): N 128.121 128.121 124.025 4.096 RESID 19 (D): HA 5.071 5.071 4.754 0.317 RESID 19 (D): CA 51.251 51.251 52.739 -1.488 RESID 19 (D): CB 37.872 37.872 39.333 -1.461 RESID 19 (D): H 9.708 9.708 8.133 1.575 RESID 20 (T): N 111.610 111.610 112.539 -0.929 RESID 20 (T): HA 3.615 3.615 4.055 -0.440 RESID 20 (T): CA 63.331 63.331 64.472 -1.141 RESID 20 (T): CB 64.873 64.873 68.805 -3.932 RESID 20 (T): H 8.136 8.136 7.983 0.153 RESID 21 (D): N 118.304 118.304 120.452 -2.148 RESID 21 (D): HA 4.639 4.639 4.622 0.017 RESID 21 (D): CA 52.945 52.945 56.392 -3.447 RESID 21 (D): CB 37.785 37.785 41.296 -3.511 RESID 21 (D): H 8.566 8.566 8.014 0.552 RESID 22 (S): N 114.253 114.253 113.293 0.960 RESID 22 (S): HA 4.384 4.384 4.575 -0.191 RESID 22 (S): CA 57.170 57.170 58.430 -1.260 RESID 22 (S): CB 61.441 61.441 64.891 -3.450 RESID 22 (S): H 8.076 8.076 7.751 0.325 RESID 23 (F): N 119.853 119.853 120.598 -0.745 RESID 23 (F): HA 5.010 5.010 4.725 0.285 RESID 23 (F): CA 53.272 53.272 57.041 -3.769 RESID 23 (F): CB 42.021 42.021 40.063 1.958 RESID 23 (F): H 7.611 7.611 7.747 -0.136 RESID 24 (E): N 119.255 119.255 125.019 -5.764 RESID 24 (E): HA 4.571 4.571 4.511 0.060 RESID 24 (E): CA 52.642 52.642 56.099 -3.457 RESID 24 (E): CB 28.881 28.881 31.440 -2.559 RESID 24 (E): H 8.958 8.958 8.347 0.611 RESID 25 (V): N 130.637 130.637 124.008 6.629 RESID 25 (V): HA 4.859 4.859 4.656 0.203 RESID 25 (V): CA 58.548 58.548 61.611 -3.063 RESID 25 (V): CB 30.439 30.439 33.820 -3.381 RESID 25 (V): H 9.678 9.678 8.783 0.895 RESID 26 (S): N 122.555 122.555 124.177 -1.622 RESID 26 (S): HA 5.289 5.289 5.017 0.272 RESID 26 (S): CA 54.088 54.088 57.644 -3.556 RESID 26 (S): CB 62.476 62.476 64.581 -2.105 RESID 26 (S): H 8.883 8.883 9.064 -0.181 RESID 27 (V): N 113.682 113.682 120.573 -6.891 RESID 27 (V): HA 5.269 5.269 4.787 0.482 RESID 27 (V): CA 56.005 56.005 59.954 -3.949 RESID 27 (V): CB 34.158 34.158 35.981 -1.823 RESID 27 (V): H 8.493 8.493 8.242 0.251 RESID 28 (S): N 116.852 116.852 119.112 -2.260 RESID 28 (S): HA 5.410 5.410 5.039 0.371 RESID 28 (S): CA 54.633 54.633 57.029 -2.396 RESID 28 (S): CB 62.095 62.095 64.279 -2.184 RESID 28 (S): H 8.709 8.709 8.556 0.153 RESID 29 (I): N 128.765 128.765 126.668 2.097 RESID 29 (I): HA 5.224 5.224 4.721 0.503 RESID 29 (I): CA 57.247 57.247 59.924 -2.677 RESID 29 (I): CB 39.144 39.144 40.431 -1.287 RESID 29 (I): H 9.631 9.631 8.887 0.744 RESID 30 (G): N 112.478 112.478 113.136 -0.658 RESID 30 (G): CA 42.140 42.140 44.424 -2.284 RESID 30 (G): H 8.095 8.095 8.073 0.022 RESID 31 (G): N 108.502 108.502 104.908 3.594 RESID 31 (G): CA 43.201 43.201 44.295 -1.094 RESID 31 (G): H 9.755 9.755 8.170 1.585 RESID 32 (A): N 122.020 122.020 120.465 1.555 RESID 32 (A): HA 4.967 4.967 5.193 -0.226 RESID 32 (A): CA 48.540 48.540 50.428 -1.888 RESID 32 (A): CB 21.078 21.078 22.840 -1.762 RESID 32 (A): H 7.338 7.338 7.144 0.194 RESID 33 (D): N 121.217 121.217 121.399 -0.182 RESID 33 (D): HA 3.680 3.680 4.920 -1.240 RESID 33 (D): CA 49.520 49.520 52.263 -2.743 RESID 33 (D): CB 40.840 40.840 43.810 -2.970 RESID 33 (D): H 8.945 8.945 9.121 -0.176 RESID 34 (K): N 117.693 117.693 121.589 -3.896 RESID 34 (K): HA 4.017 4.017 4.196 -0.179 RESID 34 (K): CA 56.700 56.700 56.686 0.014 RESID 34 (K): CB 29.772 29.772 31.101 -1.329 RESID 34 (K): H 8.200 8.200 8.504 -0.304 RESID 35 (G): N 106.697 106.697 112.456 -5.759 RESID 35 (G): CA 42.719 42.719 44.607 -1.888 RESID 35 (G): H 8.653 8.653 8.533 0.120 RESID 36 (G): N 110.824 110.824 107.439 3.385 RESID 36 (G): CA 41.099 41.099 44.528 -3.429 RESID 36 (G): H 7.601 7.601 7.582 0.019 RESID 37 (P): HA 4.571 4.571 4.550 0.021 RESID 37 (P): CA 60.012 60.012 62.531 -2.519 RESID 37 (P): CB 29.470 29.470 32.286 -2.816 RESID 38 (A): N 127.841 127.841 127.697 0.144 RESID 38 (A): HA 4.127 4.127 4.251 -0.124 RESID 38 (A): CA 48.117 48.117 51.456 -3.339 RESID 38 (A): CB 16.655 16.655 19.730 -3.075 RESID 38 (A): H 7.486 7.486 8.121 -0.635 RESID 39 (K): N 121.148 121.148 124.780 -3.632 RESID 39 (K): HA 4.115 4.115 4.346 -0.231 RESID 39 (K): CA 55.674 55.674 57.165 -1.491 RESID 39 (K): CB 31.223 31.223 32.265 -1.042 RESID 39 (K): H 8.042 8.042 8.585 -0.543 RESID 40 (L): N 118.817 118.817 123.011 -4.194 RESID 40 (L): HA 5.122 5.122 5.306 -0.184 RESID 40 (L): CA 50.156 50.156 53.104 -2.948 RESID 40 (L): CB 42.172 42.172 42.738 -0.566 RESID 40 (L): H 7.901 7.901 8.404 -0.503 RESID 41 (Y): N 117.843 117.843 117.223 0.620 RESID 41 (Y): HA 5.303 5.303 5.209 0.094 RESID 41 (Y): CA 53.394 53.394 56.974 -3.580 RESID 41 (Y): CB 39.419 39.419 42.050 -2.631 RESID 41 (Y): H 9.109 9.109 9.197 -0.088 RESID 42 (N): N 117.689 117.689 120.864 -3.175 RESID 42 (N): HA 4.984 4.984 4.677 0.307 RESID 42 (N): CA 48.001 48.001 52.650 -4.649 RESID 42 (N): CB 36.514 36.514 39.648 -3.134 RESID 42 (N): H 8.239 8.239 8.480 -0.241 RESID 43 (D): N 116.760 116.760 117.925 -1.165 RESID 43 (D): HA 4.170 4.170 4.759 -0.589 RESID 43 (D): CA 53.123 53.123 54.495 -1.372 RESID 43 (D): CB 37.355 37.355 40.615 -3.260 RESID 43 (D): H 8.650 8.650 8.763 -0.113 RESID 44 (K): N 118.108 118.108 118.983 -0.875 RESID 44 (K): HA 4.359 4.359 4.463 -0.104 RESID 44 (K): CA 52.676 52.676 56.276 -3.600 RESID 44 (K): CB 30.170 30.170 32.704 -2.534 RESID 44 (K): H 7.505 7.505 8.533 -1.028 RESID 45 (G): N 108.163 108.163 106.769 1.394 RESID 45 (G): CA 42.988 42.988 44.944 -1.956 RESID 45 (G): H 8.117 8.117 8.290 -0.173 RESID 46 (E): N 120.173 120.173 118.618 1.555 RESID 46 (E): HA 4.345 4.345 4.703 -0.358 RESID 46 (E): CA 52.409 52.409 54.665 -2.256 RESID 46 (E): CB 27.408 27.408 31.851 -4.443 RESID 46 (E): H 7.884 7.884 7.955 -0.071 RESID 47 (Y): N 123.803 123.803 126.210 -2.407 RESID 47 (Y): HA 4.351 4.351 3.870 0.481 RESID 47 (Y): CA 54.317 54.317 58.187 -3.870 RESID 47 (Y): CB 35.858 35.858 38.529 -2.671 RESID 47 (Y): H 8.710 8.710 8.850 -0.140 RESID 48 (I): N 123.458 123.458 123.007 0.451 RESID 48 (I): HA 4.173 4.173 4.150 0.023 RESID 48 (I): CA 58.314 58.314 60.031 -1.717 RESID 48 (I): CB 36.129 36.129 38.462 -2.333 RESID 48 (I): H 8.416 8.416 7.835 0.581 RESID 49 (G): N 107.257 107.257 109.374 -2.117 RESID 49 (G): CA 41.367 41.367 45.533 -4.166 RESID 49 (G): H 5.472 5.472 7.063 -1.591 RESID 50 (D): N 116.887 116.887 118.633 -1.746 RESID 50 (D): HA 5.043 5.043 4.965 0.078 RESID 50 (D): CA 50.588 50.588 53.301 -2.713 RESID 50 (D): CB 37.448 37.448 41.732 -4.284 RESID 50 (D): H 8.234 8.234 8.573 -0.339 RESID 51 (S): N 112.664 112.664 113.798 -1.134 RESID 51 (S): HA 4.439 4.439 4.818 -0.379 RESID 51 (S): CA 55.489 55.489 57.880 -2.391 RESID 51 (S): CB 61.559 61.559 64.379 -2.820 RESID 51 (S): H 7.689 7.689 7.442 0.247 RESID 52 (Y): N 122.672 122.672 119.424 3.248 RESID 52 (Y): HA 4.732 4.732 4.766 -0.034 RESID 52 (Y): CA 55.168 55.168 57.627 -2.459 RESID 52 (Y): CB 38.599 38.599 38.467 0.132 RESID 52 (Y): H 8.231 8.231 7.960 0.271 RESID 53 (S): N 123.803 123.803 115.856 7.947 RESID 53 (S): HA 5.429 5.429 5.531 -0.102 RESID 53 (S): CA 53.508 53.508 56.871 -3.363 RESID 53 (S): CB 61.674 61.674 66.513 -4.839 RESID 53 (S): H 8.008 8.008 8.479 -0.471 RESID 54 (A): N 125.516 125.516 123.520 1.996 RESID 54 (A): HA 4.289 4.289 4.493 -0.204 RESID 54 (A): CA 49.097 49.097 52.189 -3.092 RESID 54 (A): CB 20.259 20.259 20.401 -0.142 RESID 54 (A): H 8.089 8.089 8.456 -0.367 RESID 55 (Q): N 118.838 118.838 125.127 -6.289 RESID 55 (Q): HA 4.975 4.975 4.544 0.431 RESID 55 (Q): CA 52.306 52.306 55.927 -3.621 RESID 55 (Q): CB 26.138 26.138 29.814 -3.676 RESID 55 (Q): H 8.100 8.100 8.478 -0.378 RESID 56 (I): N 124.748 124.748 124.180 0.568 RESID 56 (I): HA 4.246 4.246 4.153 0.093 RESID 56 (I): CA 57.529 57.529 61.611 -4.082 RESID 56 (I): CB 34.915 34.915 36.857 -1.942 RESID 56 (I): H 8.910 8.910 8.257 0.653 RESID 57 (R): N 127.183 127.183 123.354 3.829 RESID 57 (R): HA 4.777 4.777 4.600 0.177 RESID 57 (R): CA 52.455 52.455 55.449 -2.994 RESID 57 (R): CB 28.839 28.839 31.855 -3.016 RESID 57 (R): H 8.979 8.979 8.610 0.369 RESID 58 (T): N 109.995 109.995 110.752 -0.757 RESID 58 (T): HA 4.529 4.529 4.720 -0.191 RESID 58 (T): CA 57.124 57.124 60.024 -2.900 RESID 58 (T): CB 68.143 68.143 71.154 -3.011 RESID 58 (T): H 7.150 7.150 7.515 -0.365 RESID 59 (A): N 123.143 123.143 122.465 0.678 RESID 59 (A): HA 4.167 4.167 4.188 -0.021 RESID 59 (A): CA 52.603 52.603 54.208 -1.605 RESID 59 (A): CB 16.910 16.910 18.844 -1.934 RESID 59 (A): H 8.531 8.531 8.533 -0.002 RESID 60 (T): N 105.988 105.988 105.173 0.815 RESID 60 (T): HA 5.471 5.471 4.971 0.500 RESID 60 (T): CA 56.904 56.904 59.768 -2.864 RESID 60 (T): CB 69.111 69.111 71.604 -2.493 RESID 60 (T): H 7.521 7.521 7.471 0.050 RESID 61 (M): N 124.706 124.706 120.304 4.402 RESID 61 (M): HA 4.641 4.641 5.016 -0.375 RESID 61 (M): CA 52.883 52.883 53.962 -1.079 RESID 61 (M): CB 32.345 32.345 37.383 -5.038 RESID 61 (M): H 8.758 8.758 9.102 -0.344 RESID 62 (S): N 117.004 117.004 113.850 3.154 RESID 62 (S): HA 5.551 5.551 5.332 0.219 RESID 62 (S): CA 54.255 54.255 57.856 -3.601 RESID 62 (S): CB 64.130 64.130 65.785 -1.655 RESID 62 (S): H 8.164 8.164 8.456 -0.292 RESID 63 (C): N 120.270 120.270 118.129 2.141 RESID 63 (C): HA 5.075 5.075 5.545 -0.470 RESID 63 (C): CA 54.676 54.676 58.156 -3.480 RESID 63 (C): CB 28.679 28.679 32.811 -4.132 RESID 63 (C): H 8.537 8.537 8.440 0.097 RESID 64 (C): N 120.868 120.868 117.660 3.208 RESID 64 (C): HA 5.918 5.918 5.632 0.286 RESID 64 (C): CA 53.204 53.204 56.098 -2.894 RESID 64 (C): CB 30.216 30.216 31.627 -1.411 RESID 64 (C): H 9.307 9.307 9.220 0.087 RESID 65 (T): N 109.830 109.830 112.990 -3.160 RESID 65 (T): HA 5.426 5.426 5.176 0.250 RESID 65 (T): CA 58.465 58.465 60.500 -2.035 RESID 65 (T): CB 69.665 69.665 70.908 -1.243 RESID 65 (T): H 8.447 8.447 8.422 0.025 RESID 66 (N): N 114.459 114.459 118.492 -4.033 RESID 66 (N): HA 4.656 4.656 4.305 0.351 RESID 66 (N): CA 49.879 49.879 53.197 -3.318 RESID 66 (N): CB 36.267 36.267 38.737 -2.470 RESID 66 (N): H 9.300 9.300 8.559 0.741 RESID 67 (G): N 103.647 103.647 105.547 -1.900 RESID 67 (G): CA 43.796 43.796 44.907 -1.111 RESID 67 (G): H 8.237 8.237 8.500 -0.263 RESID 69 (A): N 121.911 121.911 124.634 -2.723 RESID 69 (A): HA 4.244 4.244 4.654 -0.410 RESID 69 (A): CA 49.758 49.758 51.581 -1.823 RESID 69 (A): CB 17.376 17.376 21.297 -3.921 RESID 69 (A): H 7.677 7.677 7.785 -0.108 RESID 70 (F): N 114.118 114.118 120.049 -5.931 RESID 70 (F): HA 4.965 4.965 4.503 0.462 RESID 70 (F): CA 53.129 53.129 60.579 -7.450 RESID 70 (F): CB 37.917 37.917 40.771 -2.854 RESID 70 (F): H 8.549 8.549 8.892 -0.343 RESID 71 (F): N 110.252 110.252 111.664 -1.412 RESID 71 (F): HA 4.247 4.247 4.121 0.126 RESID 71 (F): CA 54.475 54.475 55.735 -1.260 RESID 71 (F): CB 38.123 38.123 40.980 -2.857 RESID 71 (F): H 6.617 6.617 6.993 -0.376 RESID 72 (M): N 118.637 118.637 118.808 -0.171 RESID 72 (M): HA 4.800 4.800 4.936 -0.136 RESID 72 (M): CA 53.108 53.108 54.589 -1.481 RESID 72 (M): CB 35.826 35.826 36.809 -0.983 RESID 72 (M): H 8.162 8.162 8.362 -0.200 RESID 73 (T): N 117.278 117.278 118.522 -1.244 RESID 73 (T): HA 5.018 5.018 5.318 -0.300 RESID 73 (T): CA 58.316 58.316 61.225 -2.909 RESID 73 (T): CB 69.118 69.118 72.117 -2.998 RESID 73 (T): H 9.220 9.220 9.129 0.091 RESID 74 (C): N 124.101 124.101 124.803 -0.702 RESID 74 (C): HA 5.076 5.076 5.087 -0.011 RESID 74 (C): CA 54.219 54.219 57.852 -3.633 RESID 74 (C): CB 27.012 27.012 28.263 -1.251 RESID 74 (C): H 8.958 8.958 8.574 0.384 RESID 75 (A): N 132.901 132.901 126.725 6.176 RESID 75 (A): HA 4.975 4.975 4.823 0.152 RESID 75 (A): CA 47.826 47.826 51.169 -3.343 RESID 75 (A): CB 18.111 18.111 20.646 -2.535 RESID 75 (A): H 8.834 8.834 8.026 0.808 RESID 76 (G): N 110.691 110.691 106.565 4.126 RESID 76 (G): CA 41.784 41.784 44.886 -3.102 RESID 76 (G): H 8.265 8.265 8.158 0.107 RESID 77 (S): N 115.145 115.145 114.141 1.004 RESID 77 (S): HA 4.980 4.980 5.361 -0.381 RESID 77 (S): CA 54.022 54.022 56.834 -2.812 RESID 77 (S): CB 62.987 62.987 66.370 -3.383 RESID 77 (S): H 8.723 8.723 8.923 -0.200 RESID 78 (V): N 124.775 124.775 123.762 1.013 RESID 78 (V): HA 4.634 4.634 5.070 -0.436 RESID 78 (V): CA 58.437 58.437 60.224 -1.787 RESID 78 (V): CB 32.177 32.177 36.233 -4.056 RESID 78 (V): H 8.963 8.963 8.817 0.146 RESID 79 (S): N 118.951 118.951 122.826 -3.875 RESID 79 (S): HA 5.619 5.619 5.192 0.427 RESID 79 (S): CA 53.011 53.011 57.081 -4.069 RESID 79 (S): CB 64.197 64.197 65.108 -0.911 RESID 79 (S): H 8.661 8.661 8.296 0.365 RESID 80 (S): N 114.750 114.750 118.169 -3.419 RESID 80 (S): HA 4.439 4.439 4.734 -0.295 RESID 80 (S): CA 56.198 56.198 56.264 -0.066 RESID 80 (S): CB 63.490 63.490 64.367 -0.877 RESID 80 (S): H 8.563 8.563 8.526 0.037 RESID 81 (I): N 120.003 120.003 120.616 -0.613 RESID 81 (I): HA 4.576 4.576 4.592 -0.016 RESID 81 (I): CA 57.951 57.951 59.829 -1.878 RESID 81 (I): CB 36.011 36.011 38.242 -2.231 RESID 81 (I): H 8.366 8.366 8.721 -0.355 RESID 82 (S): N 119.139 119.139 117.872 1.267 RESID 82 (S): HA 4.158 4.158 4.294 -0.136 RESID 82 (S): CA 56.910 56.910 58.872 -1.962 RESID 82 (S): CB 62.055 62.055 64.382 -2.327 RESID 82 (S): H 8.204 8.204 7.374 0.830 RESID 83 (E): N 118.350 118.350 120.025 -1.675 RESID 83 (E): HA 4.133 4.133 4.216 -0.083 RESID 83 (E): CA 53.267 53.267 56.398 -3.131 RESID 83 (E): CB 27.763 27.763 30.127 -2.364 RESID 83 (E): H 8.381 8.381 8.501 -0.120 RESID 84 (A): N 121.665 121.665 123.581 -1.916 RESID 84 (A): HA 3.542 3.542 4.046 -0.504 RESID 84 (A): CA 50.621 50.621 53.090 -2.469 RESID 84 (A): CB 16.540 16.540 19.019 -2.479 RESID 84 (A): H 8.482 8.482 8.486 -0.004 RESID 85 (G): N 108.356 108.356 109.891 -1.535 RESID 85 (G): CA 42.955 42.955 45.599 -2.643 RESID 85 (G): H 8.078 8.078 8.820 -0.742 RESID 86 (K): N 121.491 121.491 121.015 0.476 RESID 86 (K): HA 4.638 4.638 4.443 0.195 RESID 86 (K): CA 51.073 51.073 55.499 -4.426 RESID 86 (K): CB 29.750 29.750 33.483 -3.733 RESID 86 (K): H 8.225 8.225 7.721 0.504 RESID 87 (R): N 121.874 121.874 116.115 5.759 RESID 87 (R): HA 5.673 5.673 4.656 1.017 RESID 87 (R): CA 52.139 52.139 54.914 -2.776 RESID 87 (R): CB 32.163 32.163 33.462 -1.299 RESID 87 (R): H 9.979 9.979 8.132 1.847 RESID 88 (L): N 125.264 125.264 118.985 6.279 RESID 88 (L): HA 4.562 4.562 4.941 -0.379 RESID 88 (L): CA 50.284 50.284 54.854 -4.570 RESID 88 (L): CB 42.309 42.309 46.828 -4.519 RESID 88 (L): H 8.756 8.756 8.624 0.132 RESID 89 (H): N 125.453 125.453 122.926 2.527 RESID 89 (H): HA 5.188 5.188 5.027 0.161 RESID 89 (H): CA 51.389 51.389 54.925 -3.535 RESID 89 (H): CB 27.731 27.731 33.681 -5.950 RESID 89 (H): H 8.910 8.910 8.950 -0.040 RESID 90 (I): N 126.486 126.486 127.743 -1.257 RESID 90 (I): HA 5.020 5.020 4.602 0.418 RESID 90 (I): CA 55.642 55.642 59.916 -4.274 RESID 90 (I): CB 38.696 38.696 40.087 -1.391 RESID 90 (I): H 8.689 8.689 7.805 0.884 RESID 91 (T): N 123.200 123.200 124.562 -1.362 RESID 91 (T): HA 5.017 5.017 4.519 0.498 RESID 91 (T): CA 58.555 58.555 62.303 -3.748 RESID 91 (T): CB 68.702 68.702 70.182 -1.480 RESID 91 (T): H 8.636 8.636 8.207 0.429 RESID 92 (V): N 127.071 127.071 125.052 2.019 RESID 92 (V): HA 5.018 5.018 4.644 0.374 RESID 92 (V): CA 57.969 57.969 61.035 -3.066 RESID 92 (V): CB 31.323 31.323 35.162 -3.839 RESID 92 (V): H 9.162 9.162 8.705 0.457 RESID 93 (I): N 127.095 127.095 125.817 1.278 RESID 93 (I): HA 4.461 4.461 4.898 -0.437 RESID 93 (I): CA 57.972 57.972 60.015 -2.043 RESID 93 (I): CB 38.929 38.929 42.336 -3.407 RESID 93 (I): H 9.313 9.313 9.161 0.152 RESID 94 (G): N 111.893 111.893 112.390 -0.497 RESID 94 (G): CA 41.781 41.781 43.345 -1.564 RESID 94 (G): H 8.577 8.577 8.828 -0.251 RESID 95 (Y): N 123.099 123.099 121.384 1.715 RESID 95 (Y): HA 5.399 5.399 5.376 0.023 RESID 95 (Y): CA 54.052 54.052 56.941 -2.889 RESID 95 (Y): CB 41.285 41.285 43.771 -2.486 RESID 95 (Y): H 9.640 9.640 9.167 0.473 RESID 96 (I): N 116.705 116.705 120.797 -4.092 RESID 96 (I): HA 4.208 4.208 4.517 -0.309 RESID 96 (I): CA 58.977 58.977 60.208 -1.231 RESID 96 (I): CB 37.245 37.245 41.105 -3.861 RESID 96 (I): H 8.270 8.270 9.171 -0.901 RESID 97 (D): N 130.442 130.442 129.995 0.447 RESID 97 (D): HA 4.165 4.165 4.185 -0.020 RESID 97 (D): CA 53.736 53.736 55.825 -2.090 RESID 97 (D): CB 36.870 36.870 40.147 -3.277 RESID 97 (D): H 9.849 9.849 8.982 0.867 RESID 98 (D): N 114.957 114.957 115.700 -0.743 RESID 98 (D): HA 4.694 4.694 4.295 0.399 RESID 98 (D): CB 36.266 36.266 40.888 -4.622 RESID 98 (D): H 8.355 8.355 8.658 -0.303 RESID 99 (K): N 121.680 121.680 117.805 3.875 RESID 99 (K): HA 4.590 4.590 4.678 -0.088 RESID 99 (K): CA 52.354 52.354 55.043 -2.689 RESID 99 (K): CB 30.958 30.958 35.719 -4.761 RESID 99 (K): H 8.049 8.049 7.904 0.145 RESID 100 (E): N 127.574 127.574 123.175 4.399 RESID 100 (E): HA 3.804 3.804 3.922 -0.118 RESID 100 (E): CA 54.562 54.562 55.889 -1.327 RESID 100 (E): CB 26.808 26.808 29.999 -3.191 RESID 100 (E): H 8.839 8.839 8.420 0.419 RESID 101 (V): N 120.606 120.606 115.571 5.035 RESID 101 (V): HA 4.534 4.534 4.459 0.075 RESID 101 (V): CA 58.379 58.379 61.446 -3.067 RESID 101 (V): CB 31.223 31.223 33.047 -1.824 RESID 101 (V): H 8.997 8.997 8.732 0.265 RESID 102 (N): N 118.568 118.568 119.263 -0.695 RESID 102 (N): HA 4.782 4.782 4.871 -0.089 RESID 102 (N): CA 50.154 50.154 53.608 -3.454 RESID 102 (N): CB 38.848 38.848 41.653 -2.805 RESID 102 (N): H 7.598 7.598 7.633 -0.035 RESID 103 (R): N 120.366 120.366 119.853 0.513 RESID 103 (R): HA 5.051 5.051 5.338 -0.287 RESID 103 (R): CA 52.900 52.900 55.222 -2.322 RESID 103 (R): CB 31.710 31.710 33.079 -1.369 RESID 103 (R): H 8.155 8.155 8.445 -0.290 RESID 104 (L): N 128.859 128.859 117.951 10.908 RESID 104 (L): HA 4.553 4.553 4.793 -0.240 RESID 104 (L): CA 51.272 51.272 54.795 -3.523 RESID 104 (L): CB 43.549 43.549 44.942 -1.393 RESID 104 (L): H 9.271 9.271 8.422 0.849 RESID 105 (E): N 125.663 125.663 124.241 1.422 RESID 105 (E): HA 5.179 5.179 4.920 0.259 RESID 105 (E): CA 51.966 51.966 56.593 -4.627 RESID 105 (E): CB 29.358 29.358 30.497 -1.139 RESID 105 (E): H 8.346 8.346 8.630 -0.284 RESID 106 (K): N 123.659 123.659 120.246 3.413 RESID 106 (K): HA 4.281 4.281 4.413 -0.132 RESID 106 (K): CA 51.118 51.118 53.655 -2.537 RESID 106 (K): CB 34.761 34.761 35.970 -1.209 RESID 106 (K): H 8.526 8.526 8.140 0.386 RESID 107 (E): N 121.917 121.917 119.549 2.368 RESID 107 (E): HA 4.949 4.949 4.717 0.232 RESID 107 (E): CA 51.404 51.404 55.175 -3.771 RESID 107 (E): CB 29.906 29.906 31.941 -2.035 RESID 107 (E): H 7.773 7.773 8.045 -0.272 RESID 108 (Y): N 124.981 124.981 123.700 1.281 RESID 108 (Y): HA 4.720 4.720 4.919 -0.199 RESID 108 (Y): CA 54.188 54.188 56.239 -2.051 RESID 108 (Y): CB 39.101 39.101 42.602 -3.501 RESID 108 (Y): H 9.031 9.031 8.775 0.256 RESID 109 (I): N 121.680 121.680 118.712 2.968 RESID 109 (I): HA 5.471 5.471 4.727 0.744 RESID 109 (I): CA 56.592 56.592 60.342 -3.750 RESID 109 (I): CB 38.728 38.728 42.420 -3.692 RESID 109 (I): H 8.475 8.475 8.458 0.017 RESID 110 (T): N 117.537 117.537 116.705 0.832 RESID 110 (T): HA 4.521 4.521 4.593 -0.072 RESID 110 (T): CA 59.337 59.337 61.038 -1.701 RESID 110 (T): CB 67.143 67.143 70.361 -3.218 RESID 110 (T): H 9.180 9.180 8.874 0.306 RESID 111 (D): N 122.428 122.428 125.074 -2.646 RESID 111 (D): HA 4.721 4.721 4.732 -0.011 RESID 111 (D): CA 50.135 50.135 53.564 -3.429 RESID 111 (D): CB 39.613 39.613 41.217 -1.604 RESID 111 (D): H 9.342 9.342 8.721 0.621 RESID 112 (G): N 110.714 110.714 107.148 3.566 RESID 112 (G): CA 43.084 43.084 44.948 -1.864 RESID 112 (G): H 8.333 8.333 8.559 -0.226 RESID 113 (N): N 119.462 119.462 118.846 0.616 RESID 113 (N): HA 4.926 4.926 4.884 0.042 RESID 113 (N): CA 49.373 49.373 52.518 -3.145 RESID 113 (N): CB 37.377 37.377 39.123 -1.746 RESID 113 (N): H 8.210 8.210 8.072 0.138 RESID 114 (T): N 117.962 117.962 113.019 4.943 RESID 114 (T): HA 4.136 4.136 4.187 -0.051 RESID 114 (T): CA 62.066 62.066 62.381 -0.315 RESID 114 (T): CB 66.489 66.489 69.583 -3.094 RESID 114 (T): H 8.436 8.436 8.106 0.330 RESID 115 (L): N 132.998 132.998 127.107 5.891 RESID 115 (L): HA 4.607 4.607 4.621 -0.014 RESID 115 (L): CA 52.335 52.335 54.551 -2.216 RESID 115 (L): CB 41.546 41.546 44.189 -2.643 RESID 115 (L): H 8.789 8.789 8.558 0.231 RESID 116 (I): N 126.586 126.586 122.817 3.769 RESID 116 (I): HA 4.784 4.784 5.128 -0.344 RESID 116 (I): CA 58.270 58.270 59.800 -1.530 RESID 116 (I): CB 37.909 37.909 42.149 -4.240 RESID 116 (I): H 8.637 8.637 8.293 0.344 RESID 117 (E): N 127.084 127.084 123.759 3.325 RESID 117 (E): HA 4.830 4.830 4.784 0.046 RESID 117 (E): CA 51.847 51.847 54.477 -2.630 RESID 117 (E): CB 32.299 32.299 34.469 -2.170 RESID 117 (E): H 8.933 8.933 8.952 -0.019 RESID 118 (T): N 110.826 110.826 111.846 -1.020 RESID 118 (T): HA 5.190 5.190 5.044 0.146 RESID 118 (T): CA 57.036 57.036 60.478 -3.442 RESID 118 (T): CB 69.888 69.888 71.451 -1.563 RESID 118 (T): H 8.664 8.664 8.430 0.234 RESID 119 (F): N 115.915 115.915 118.144 -2.229 RESID 119 (F): HA 4.999 4.999 5.021 -0.022 RESID 119 (F): CA 53.804 53.804 56.636 -2.832 RESID 119 (F): CB 39.787 39.787 40.983 -1.196 RESID 119 (F): H 8.087 8.087 7.995 0.092 RESID 120 (S): N 114.953 114.953 115.189 -0.236 RESID 120 (S): HA 5.383 5.383 5.134 0.249 RESID 120 (S): CA 55.192 55.192 57.547 -2.355 RESID 120 (S): CB 62.113 62.113 65.387 -3.274 RESID 120 (S): H 8.627 8.627 8.534 0.093 RESID 121 (V): N 124.122 124.122 126.125 -2.003 RESID 121 (V): HA 4.349 4.349 4.520 -0.171 RESID 121 (V): CA 59.005 59.005 61.732 -2.727 RESID 121 (V): CB 34.127 34.127 33.174 0.953 RESID 121 (V): H 8.866 8.866 8.509 0.357 RESID 122 (S): N 119.703 119.703 120.165 -0.462 RESID 122 (S): HA 5.598 5.598 4.676 0.922 RESID 122 (S): CA 53.065 53.065 58.764 -5.699 RESID 122 (S): CB 63.442 63.442 64.247 -0.805 RESID 122 (S): H 8.334 8.334 8.572 -0.238 RESID 123 (T): N 113.276 113.276 108.482 4.794 RESID 123 (T): HA 4.093 4.093 4.620 -0.527 RESID 123 (T): CA 60.143 60.143 61.631 -1.488 RESID 123 (T): CB 64.437 64.437 70.001 -5.564 RESID 123 (T): H 8.898 8.898 8.289 0.609 RESID 124 (K): N 119.191 119.191 121.377 -2.186 RESID 124 (K): HA 4.324 4.324 4.581 -0.257 RESID 124 (K): CA 53.486 53.486 56.530 -3.044 RESID 124 (K): CB 32.376 32.376 34.075 -1.699 RESID 124 (K): H 7.569 7.569 8.214 -0.645 RESID 125 (E): N 124.243 124.243 122.561 1.682 RESID 125 (E): HA 4.255 4.255 4.511 -0.256 RESID 125 (E): CA 53.830 53.830 55.813 -1.983 RESID 125 (E): CB 27.674 27.674 31.661 -3.987 RESID 125 (E): H 8.359 8.359 8.256 0.103 N HA C CA CB H RESID 3 (S): -3.270 -0.367 ----- -2.615 -4.387 0.203 RESID 4 (D): -0.671 -0.330 ----- -2.577 -2.678 -0.116 RESID 5 (F): -1.623 -0.268 ----- -2.989 -3.303 -0.191 RESID 6 (Q): -3.602 -0.401 ----- -1.996 -1.532 -0.219 RESID 7 (T): 2.758 0.281 ----- -3.298 -2.506 -0.045 RESID 8 (G): 3.250 ----- ----- -2.244 ----- 0.616 RESID 9 (I): -1.210 -0.681 ----- -1.621 -6.236 0.648 RESID 10 (H): 9.917 -0.248 ----- -0.846 -2.579 -0.307 RESID 11 (K): 3.644 0.142 ----- -2.554 -1.139 -0.420 RESID 12 (I): 4.856 0.250 ----- -4.062 -2.768 -0.203 RESID 13 (V): 0.384 0.132 ----- -2.786 -1.782 -0.161 RESID 14 (I): 1.024 0.137 ----- -2.266 -3.470 0.590 RESID 15 (Q): 5.945 0.395 ----- -3.545 -3.918 0.585 RESID 16 (Q): 2.507 0.261 ----- -3.921 -2.599 0.792 RESID 17 (S): 0.246 -0.207 ----- -3.033 -3.792 0.119 RESID 18 (G): -0.597 ----- ----- -3.054 ----- 0.609 RESID 19 (D): 4.096 0.317 ----- -1.488 -1.461 1.575 RESID 20 (T): -0.929 -0.440 ----- -1.141 -3.932 0.153 RESID 21 (D): -2.148 0.017 ----- -3.447 -3.511 0.552 RESID 22 (S): 0.960 -0.191 ----- -1.260 -3.450 0.325 RESID 23 (F): -0.745 0.285 ----- -3.769 1.958 -0.136 RESID 24 (E): -5.764 0.060 ----- -3.457 -2.559 0.611 RESID 25 (V): 6.629 0.203 ----- -3.063 -3.381 0.895 RESID 26 (S): -1.622 0.272 ----- -3.556 -2.105 -0.181 RESID 27 (V): -6.891 0.482 ----- -3.949 -1.823 0.251 RESID 28 (S): -2.260 0.371 ----- -2.396 -2.184 0.153 RESID 29 (I): 2.097 0.503 ----- -2.677 -1.287 0.744 RESID 30 (G): -0.658 ----- ----- -2.284 ----- 0.022 RESID 31 (G): 3.594 ----- ----- -1.094 ----- 1.585 RESID 32 (A): 1.555 -0.226 ----- -1.888 -1.762 0.194 RESID 33 (D): -0.182 -1.240 ----- -2.743 -2.970 -0.176 RESID 34 (K): -3.896 -0.179 ----- 0.014 -1.329 -0.304 RESID 35 (G): -5.759 ----- ----- -1.888 ----- 0.120 RESID 36 (G): 3.385 ----- ----- -3.429 ----- 0.019 RESID 37 (P): ----- 0.021 ----- -2.519 -2.816 ----- RESID 38 (A): 0.144 -0.124 ----- -3.339 -3.075 -0.635 RESID 39 (K): -3.632 -0.231 ----- -1.491 -1.042 -0.543 RESID 40 (L): -4.194 -0.184 ----- -2.948 -0.566 -0.503 RESID 41 (Y): 0.620 0.094 ----- -3.580 -2.631 -0.088 RESID 42 (N): -3.175 0.307 ----- -4.649 -3.134 -0.241 RESID 43 (D): -1.165 -0.589 ----- -1.372 -3.260 -0.113 RESID 44 (K): -0.875 -0.104 ----- -3.600 -2.534 -1.028 RESID 45 (G): 1.394 ----- ----- -1.956 ----- -0.173 RESID 46 (E): 1.555 -0.358 ----- -2.256 -4.443 -0.071 RESID 47 (Y): -2.407 0.481 ----- -3.870 -2.671 -0.140 RESID 48 (I): 0.451 0.023 ----- -1.717 -2.333 0.581 RESID 49 (G): -2.117 ----- ----- -4.166 ----- -1.591 RESID 50 (D): -1.746 0.078 ----- -2.713 -4.284 -0.339 RESID 51 (S): -1.134 -0.379 ----- -2.391 -2.820 0.247 RESID 52 (Y): 3.248 -0.034 ----- -2.459 0.132 0.271 RESID 53 (S): 7.947 -0.102 ----- -3.363 -4.839 -0.471 RESID 54 (A): 1.996 -0.204 ----- -3.092 -0.142 -0.367 RESID 55 (Q): -6.289 0.431 ----- -3.621 -3.676 -0.378 RESID 56 (I): 0.568 0.093 ----- -4.082 -1.942 0.653 RESID 57 (R): 3.829 0.177 ----- -2.994 -3.016 0.369 RESID 58 (T): -0.757 -0.191 ----- -2.900 -3.011 -0.365 RESID 59 (A): 0.678 -0.021 ----- -1.605 -1.934 -0.002 RESID 60 (T): 0.815 0.500 ----- -2.864 -2.493 0.050 RESID 61 (M): 4.402 -0.375 ----- -1.079 -5.038 -0.344 RESID 62 (S): 3.154 0.219 ----- -3.601 -1.655 -0.292 RESID 63 (C): 2.141 -0.470 ----- -3.480 -4.132 0.097 RESID 64 (C): 3.208 0.286 ----- -2.894 -1.411 0.087 RESID 65 (T): -3.160 0.250 ----- -2.035 -1.243 0.025 RESID 66 (N): -4.033 0.351 ----- -3.318 -2.470 0.741 RESID 67 (G): -1.900 ----- ----- -1.111 ----- -0.263 RESID 69 (A): -2.723 -0.410 ----- -1.823 -3.921 -0.108 RESID 70 (F): -5.931 0.462 ----- -7.450 -2.854 -0.343 RESID 71 (F): -1.412 0.126 ----- -1.260 -2.857 -0.376 RESID 72 (M): -0.171 -0.136 ----- -1.481 -0.983 -0.200 RESID 73 (T): -1.244 -0.300 ----- -2.909 -2.998 0.091 RESID 74 (C): -0.702 -0.011 ----- -3.633 -1.251 0.384 RESID 75 (A): 6.176 0.152 ----- -3.343 -2.535 0.808 RESID 76 (G): 4.126 ----- ----- -3.102 ----- 0.107 RESID 77 (S): 1.004 -0.381 ----- -2.812 -3.383 -0.200 RESID 78 (V): 1.013 -0.436 ----- -1.787 -4.056 0.146 RESID 79 (S): -3.875 0.427 ----- -4.069 -0.911 0.365 RESID 80 (S): -3.419 -0.295 ----- -0.066 -0.877 0.037 RESID 81 (I): -0.613 -0.016 ----- -1.878 -2.231 -0.355 RESID 82 (S): 1.267 -0.136 ----- -1.962 -2.327 0.830 RESID 83 (E): -1.675 -0.083 ----- -3.131 -2.364 -0.120 RESID 84 (A): -1.916 -0.504 ----- -2.469 -2.479 -0.004 RESID 85 (G): -1.535 ----- ----- -2.643 ----- -0.742 RESID 86 (K): 0.476 0.195 ----- -4.426 -3.733 0.504 RESID 87 (R): 5.759 1.017 ----- -2.776 -1.299 1.847 RESID 88 (L): 6.279 -0.379 ----- -4.570 -4.519 0.132 RESID 89 (H): 2.527 0.161 ----- -3.535 -5.950 -0.040 RESID 90 (I): -1.257 0.418 ----- -4.274 -1.391 0.884 RESID 91 (T): -1.362 0.498 ----- -3.748 -1.480 0.429 RESID 92 (V): 2.019 0.374 ----- -3.066 -3.839 0.457 RESID 93 (I): 1.278 -0.437 ----- -2.043 -3.407 0.152 RESID 94 (G): -0.497 ----- ----- -1.564 ----- -0.251 RESID 95 (Y): 1.715 0.023 ----- -2.889 -2.486 0.473 RESID 96 (I): -4.092 -0.309 ----- -1.231 -3.861 -0.901 RESID 97 (D): 0.447 -0.020 ----- -2.090 -3.277 0.867 RESID 98 (D): -0.743 0.399 ----- ----- -4.622 -0.303 RESID 99 (K): 3.875 -0.088 ----- -2.689 -4.761 0.145 RESID 100 (E): 4.399 -0.118 ----- -1.327 -3.191 0.419 RESID 101 (V): 5.035 0.075 ----- -3.067 -1.824 0.265 RESID 102 (N): -0.695 -0.089 ----- -3.454 -2.805 -0.035 RESID 103 (R): 0.513 -0.287 ----- -2.322 -1.369 -0.290 RESID 104 (L): 10.908 -0.240 ----- -3.523 -1.393 0.849 RESID 105 (E): 1.422 0.259 ----- -4.627 -1.139 -0.284 RESID 106 (K): 3.413 -0.132 ----- -2.537 -1.209 0.386 RESID 107 (E): 2.368 0.232 ----- -3.771 -2.035 -0.272 RESID 108 (Y): 1.281 -0.199 ----- -2.051 -3.501 0.256 RESID 109 (I): 2.968 0.744 ----- -3.750 -3.692 0.017 RESID 110 (T): 0.832 -0.072 ----- -1.701 -3.218 0.306 RESID 111 (D): -2.646 -0.011 ----- -3.429 -1.604 0.621 RESID 112 (G): 3.566 ----- ----- -1.864 ----- -0.226 RESID 113 (N): 0.616 0.042 ----- -3.145 -1.746 0.138 RESID 114 (T): 4.943 -0.051 ----- -0.315 -3.094 0.330 RESID 115 (L): 5.891 -0.014 ----- -2.216 -2.643 0.231 RESID 116 (I): 3.769 -0.344 ----- -1.530 -4.240 0.344 RESID 117 (E): 3.325 0.046 ----- -2.630 -2.170 -0.019 RESID 118 (T): -1.020 0.146 ----- -3.442 -1.563 0.234 RESID 119 (F): -2.229 -0.022 ----- -2.832 -1.196 0.092 RESID 120 (S): -0.236 0.249 ----- -2.355 -3.274 0.093 RESID 121 (V): -2.003 -0.171 ----- -2.727 0.953 0.357 RESID 122 (S): -0.462 0.922 ----- -5.699 -0.805 -0.238 RESID 123 (T): 4.794 -0.527 ----- -1.488 -5.564 0.609 RESID 124 (K): -2.186 -0.257 ----- -3.044 -1.699 -0.645 RESID 125 (E): 1.682 -0.256 ----- -1.983 -3.987 0.103 DATA CS_STAT_INFO N RMS: 3.324 ppm Count: 121 Average Difference: -0.575 +/- 3.288 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 109 Average Difference: 0.004 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.926 ppm Count: 122 Average Difference: 2.711 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 2.928 ppm Count: 110 Average Difference: 2.601 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 121 Average Difference: -0.103 +/- 0.494 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.919 -1.221 RESID 2 (A): CB 16.688 16.688 19.002 -2.314 RESID 3 (S): N 113.663 113.663 114.943 -1.280 RESID 3 (S): HA 4.296 4.296 4.447 -0.151 RESID 3 (S): CA 55.573 55.573 57.675 -2.103 RESID 3 (S): CB 60.888 60.888 64.756 -3.868 RESID 3 (S): H 8.301 8.301 7.863 0.438 RESID 4 (D): N 121.532 121.532 122.482 -0.950 RESID 4 (D): HA 4.394 4.394 4.566 -0.172 RESID 4 (D): CA 51.748 51.748 53.537 -1.789 RESID 4 (D): CB 38.614 38.614 41.506 -2.892 RESID 4 (D): H 7.874 7.874 8.032 -0.158 RESID 5 (F): N 119.126 119.126 123.403 -4.277 RESID 5 (F): HA 4.535 4.535 4.857 -0.322 RESID 5 (F): CA 54.589 54.589 57.059 -2.470 RESID 5 (F): CB 37.079 37.079 38.773 -1.694 RESID 5 (F): H 7.832 7.832 8.520 -0.688 RESID 6 (Q): N 122.092 122.092 124.976 -2.884 RESID 6 (Q): HA 4.417 4.417 4.783 -0.366 RESID 6 (Q): CA 53.128 53.128 55.464 -2.336 RESID 6 (Q): CB 27.477 27.477 29.904 -2.426 RESID 6 (Q): H 8.447 8.447 8.868 -0.421 RESID 7 (T): N 114.717 114.717 115.447 -0.730 RESID 7 (T): HA 5.035 5.035 4.762 0.273 RESID 7 (T): CA 57.906 57.906 61.977 -4.071 RESID 7 (T): CB 68.370 68.370 70.598 -2.228 RESID 7 (T): H 8.145 8.145 8.352 -0.207 RESID 8 (G): N 111.628 111.628 109.679 1.949 RESID 8 (G): CA 43.774 43.774 45.632 -1.858 RESID 8 (G): H 9.234 9.234 8.200 1.034 RESID 9 (I): N 119.585 119.585 123.213 -3.628 RESID 9 (I): HA 3.934 3.934 4.450 -0.516 RESID 9 (I): CA 58.907 58.907 60.070 -1.163 RESID 9 (I): CB 35.738 35.738 38.678 -2.941 RESID 9 (I): H 8.603 8.603 8.206 0.397 RESID 10 (H): N 133.616 133.616 127.896 5.720 RESID 10 (H): HA 5.185 5.185 5.006 0.179 RESID 10 (H): CA 53.587 53.587 56.803 -3.216 RESID 10 (H): CB 30.817 30.817 31.158 -0.341 RESID 10 (H): H 8.599 8.599 9.022 -0.423 RESID 11 (K): N 122.949 122.949 120.222 2.727 RESID 11 (K): HA 5.236 5.236 5.237 -0.001 RESID 11 (K): CA 52.748 52.748 55.071 -2.323 RESID 11 (K): CB 35.137 35.137 36.704 -1.567 RESID 11 (K): H 8.775 8.775 8.542 0.233 RESID 12 (I): N 125.260 125.260 122.262 2.998 RESID 12 (I): HA 5.273 5.273 5.084 0.189 RESID 12 (I): CA 55.780 55.780 58.903 -3.123 RESID 12 (I): CB 38.767 38.767 42.360 -3.593 RESID 12 (I): H 8.578 8.578 9.064 -0.486 RESID 13 (V): N 126.515 126.515 123.862 2.653 RESID 13 (V): HA 4.795 4.795 4.651 0.144 RESID 13 (V): CA 58.115 58.115 61.171 -3.056 RESID 13 (V): CB 32.948 32.948 35.431 -2.483 RESID 13 (V): H 9.052 9.052 9.006 0.046 RESID 14 (I): N 125.803 125.803 125.977 -0.174 RESID 14 (I): HA 5.008 5.008 5.170 -0.162 RESID 14 (I): CA 57.539 57.539 59.497 -1.958 RESID 14 (I): CB 38.656 38.656 42.307 -3.651 RESID 14 (I): H 8.974 8.974 8.177 0.797 RESID 15 (Q): N 125.773 125.773 121.143 4.630 RESID 15 (Q): HA 5.433 5.433 5.025 0.408 RESID 15 (Q): CA 51.002 51.002 54.482 -3.480 RESID 15 (Q): CB 29.637 29.637 33.773 -4.136 RESID 15 (Q): H 9.244 9.244 8.687 0.557 RESID 16 (Q): N 119.832 119.832 118.956 0.876 RESID 16 (Q): HA 5.741 5.741 5.206 0.535 RESID 16 (Q): CA 50.572 50.572 54.199 -3.627 RESID 16 (Q): CB 30.039 30.039 32.978 -2.939 RESID 16 (Q): H 8.964 8.964 8.526 0.438 RESID 17 (S): N 115.201 115.201 116.038 -0.837 RESID 17 (S): HA 4.526 4.526 4.856 -0.330 RESID 17 (S): CA 54.831 54.831 57.187 -2.356 RESID 17 (S): CB 62.930 62.930 64.758 -1.828 RESID 17 (S): H 8.770 8.770 8.426 0.344 RESID 18 (G): N 109.321 109.321 110.678 -1.357 RESID 18 (G): CA 41.737 41.737 44.973 -3.236 RESID 18 (G): H 8.798 8.798 8.232 0.566 RESID 19 (D): N 128.121 128.121 124.657 3.464 RESID 19 (D): HA 5.071 5.071 4.909 0.162 RESID 19 (D): CA 51.251 51.251 52.316 -1.065 RESID 19 (D): CB 37.872 37.872 40.046 -2.174 RESID 19 (D): H 9.708 9.708 8.460 1.248 RESID 20 (T): N 111.610 111.610 114.710 -3.100 RESID 20 (T): HA 3.615 3.615 4.472 -0.857 RESID 20 (T): CA 63.331 63.331 62.653 0.678 RESID 20 (T): CB 64.873 64.873 67.591 -2.717 RESID 20 (T): H 8.136 8.136 7.995 0.141 RESID 21 (D): N 118.304 118.304 119.794 -1.490 RESID 21 (D): HA 4.639 4.639 4.932 -0.293 RESID 21 (D): CA 52.945 52.945 54.481 -1.536 RESID 21 (D): CB 37.785 37.785 42.705 -4.920 RESID 21 (D): H 8.566 8.566 8.220 0.346 RESID 22 (S): N 114.253 114.253 114.006 0.247 RESID 22 (S): HA 4.384 4.384 4.450 -0.066 RESID 22 (S): CA 57.170 57.170 58.569 -1.399 RESID 22 (S): CB 61.441 61.441 64.977 -3.536 RESID 22 (S): H 8.076 8.076 7.806 0.270 RESID 23 (F): N 119.853 119.853 120.013 -0.160 RESID 23 (F): HA 5.010 5.010 5.229 -0.219 RESID 23 (F): CA 53.272 53.272 56.522 -3.250 RESID 23 (F): CB 42.021 42.021 42.268 -0.247 RESID 23 (F): H 7.611 7.611 7.786 -0.175 RESID 24 (E): N 119.255 119.255 123.353 -4.098 RESID 24 (E): HA 4.571 4.571 4.768 -0.197 RESID 24 (E): CA 52.642 52.642 55.263 -2.621 RESID 24 (E): CB 28.881 28.881 31.637 -2.756 RESID 24 (E): H 8.958 8.958 8.659 0.299 RESID 25 (V): N 130.637 130.637 126.651 3.986 RESID 25 (V): HA 4.859 4.859 4.862 -0.003 RESID 25 (V): CA 58.548 58.548 60.994 -2.446 RESID 25 (V): CB 30.439 30.439 32.161 -1.722 RESID 25 (V): H 9.678 9.678 8.729 0.949 RESID 26 (S): N 122.555 122.555 121.838 0.717 RESID 26 (S): HA 5.289 5.289 4.793 0.496 RESID 26 (S): CA 54.088 54.088 57.001 -2.913 RESID 26 (S): CB 62.476 62.476 64.008 -1.532 RESID 26 (S): H 8.883 8.883 8.183 0.700 RESID 27 (V): N 113.682 113.682 119.440 -5.758 RESID 27 (V): HA 5.269 5.269 4.767 0.502 RESID 27 (V): CA 56.005 56.005 59.513 -3.508 RESID 27 (V): CB 34.158 34.158 35.213 -1.055 RESID 27 (V): H 8.493 8.493 7.730 0.763 RESID 28 (S): N 116.852 116.852 120.666 -3.814 RESID 28 (S): HA 5.410 5.410 4.652 0.758 RESID 28 (S): CA 54.633 54.633 58.792 -4.159 RESID 28 (S): CB 62.095 62.095 63.876 -1.780 RESID 28 (S): H 8.709 8.709 8.961 -0.252 RESID 29 (I): N 128.765 128.765 126.930 1.835 RESID 29 (I): HA 5.224 5.224 4.776 0.448 RESID 29 (I): CA 57.247 57.247 60.286 -3.039 RESID 29 (I): CB 39.144 39.144 40.883 -1.740 RESID 29 (I): H 9.631 9.631 8.617 1.014 RESID 30 (G): N 112.478 112.478 112.957 -0.479 RESID 30 (G): CA 42.140 42.140 44.438 -2.297 RESID 30 (G): H 8.095 8.095 7.809 0.286 RESID 31 (G): N 108.502 108.502 104.810 3.692 RESID 31 (G): CA 43.201 43.201 44.636 -1.435 RESID 31 (G): H 9.755 9.755 8.066 1.689 RESID 32 (A): N 122.020 122.020 120.322 1.698 RESID 32 (A): HA 4.967 4.967 5.275 -0.308 RESID 32 (A): CA 48.540 48.540 49.829 -1.289 RESID 32 (A): CB 21.078 21.078 22.900 -1.822 RESID 32 (A): H 7.338 7.338 7.161 0.177 RESID 33 (D): N 121.217 121.217 120.244 0.973 RESID 33 (D): HA 3.680 3.680 4.946 -1.266 RESID 33 (D): CA 49.520 49.520 52.180 -2.660 RESID 33 (D): CB 40.840 40.840 42.928 -2.088 RESID 33 (D): H 8.945 8.945 8.762 0.183 RESID 34 (K): N 117.693 117.693 120.049 -2.356 RESID 34 (K): HA 4.017 4.017 4.419 -0.402 RESID 34 (K): CA 56.700 56.700 56.387 0.313 RESID 34 (K): CB 29.772 29.772 31.120 -1.348 RESID 34 (K): H 8.200 8.200 8.444 -0.244 RESID 35 (G): N 106.697 106.697 110.861 -4.164 RESID 35 (G): CA 42.719 42.719 44.668 -1.949 RESID 35 (G): H 8.653 8.653 8.209 0.444 RESID 36 (G): N 110.824 110.824 109.505 1.319 RESID 36 (G): CA 41.099 41.099 44.956 -3.857 RESID 36 (G): H 7.601 7.601 8.847 -1.246 RESID 37 (P): HA 4.571 4.571 4.676 -0.105 RESID 37 (P): CA 60.012 60.012 62.236 -2.224 RESID 37 (P): CB 29.470 29.470 32.880 -3.410 RESID 38 (A): N 127.841 127.841 123.903 3.938 RESID 38 (A): HA 4.127 4.127 4.578 -0.451 RESID 38 (A): CA 48.117 48.117 50.618 -2.501 RESID 38 (A): CB 16.655 16.655 19.650 -2.995 RESID 38 (A): H 7.486 7.486 8.245 -0.759 RESID 39 (K): N 121.148 121.148 125.736 -4.588 RESID 39 (K): HA 4.115 4.115 4.287 -0.172 RESID 39 (K): CA 55.674 55.674 57.347 -1.673 RESID 39 (K): CB 31.223 31.223 32.172 -0.949 RESID 39 (K): H 8.042 8.042 8.714 -0.672 RESID 40 (L): N 118.817 118.817 124.520 -5.703 RESID 40 (L): HA 5.122 5.122 4.970 0.152 RESID 40 (L): CA 50.156 50.156 53.387 -3.231 RESID 40 (L): CB 42.172 42.172 42.786 -0.614 RESID 40 (L): H 7.901 7.901 8.541 -0.640 RESID 41 (Y): N 117.843 117.843 118.041 -0.198 RESID 41 (Y): HA 5.303 5.303 5.132 0.171 RESID 41 (Y): CA 53.394 53.394 56.785 -3.391 RESID 41 (Y): CB 39.419 39.419 42.352 -2.933 RESID 41 (Y): H 9.109 9.109 9.226 -0.117 RESID 42 (N): N 117.689 117.689 118.836 -1.147 RESID 42 (N): HA 4.984 4.984 4.984 -0.000 RESID 42 (N): CA 48.001 48.001 51.752 -3.752 RESID 42 (N): CB 36.514 36.514 40.136 -3.622 RESID 42 (N): H 8.239 8.239 8.827 -0.588 RESID 43 (D): N 116.760 116.760 119.436 -2.676 RESID 43 (D): HA 4.170 4.170 4.533 -0.363 RESID 43 (D): CA 53.123 53.123 55.703 -2.580 RESID 43 (D): CB 37.355 37.355 40.342 -2.987 RESID 43 (D): H 8.650 8.650 8.873 -0.223 RESID 44 (K): N 118.108 118.108 117.872 0.236 RESID 44 (K): HA 4.359 4.359 4.332 0.027 RESID 44 (K): CA 52.676 52.676 56.011 -3.335 RESID 44 (K): CB 30.170 30.170 32.946 -2.776 RESID 44 (K): H 7.505 7.505 7.810 -0.305 RESID 45 (G): N 108.163 108.163 107.940 0.223 RESID 45 (G): CA 42.988 42.988 45.257 -2.269 RESID 45 (G): H 8.117 8.117 8.224 -0.107 RESID 46 (E): N 120.173 120.173 119.499 0.674 RESID 46 (E): HA 4.345 4.345 4.705 -0.360 RESID 46 (E): CA 52.409 52.409 54.924 -2.515 RESID 46 (E): CB 27.408 27.408 32.361 -4.954 RESID 46 (E): H 7.884 7.884 7.873 0.011 RESID 47 (Y): N 123.803 123.803 124.277 -0.474 RESID 47 (Y): HA 4.351 4.351 3.762 0.589 RESID 47 (Y): CA 54.317 54.317 58.715 -4.398 RESID 47 (Y): CB 35.858 35.858 38.534 -2.676 RESID 47 (Y): H 8.710 8.710 8.691 0.019 RESID 48 (I): N 123.458 123.458 121.341 2.117 RESID 48 (I): HA 4.173 4.173 4.231 -0.058 RESID 48 (I): CA 58.314 58.314 60.005 -1.691 RESID 48 (I): CB 36.129 36.129 38.550 -2.421 RESID 48 (I): H 8.416 8.416 7.726 0.690 RESID 49 (G): N 107.257 107.257 108.988 -1.731 RESID 49 (G): CA 41.367 41.367 44.397 -3.030 RESID 49 (G): H 5.472 5.472 6.076 -0.604 RESID 50 (D): N 116.887 116.887 117.637 -0.750 RESID 50 (D): HA 5.043 5.043 4.950 0.093 RESID 50 (D): CA 50.588 50.588 53.873 -3.285 RESID 50 (D): CB 37.448 37.448 41.975 -4.527 RESID 50 (D): H 8.234 8.234 8.688 -0.454 RESID 51 (S): N 112.664 112.664 112.167 0.497 RESID 51 (S): HA 4.439 4.439 4.822 -0.383 RESID 51 (S): CA 55.489 55.489 57.808 -2.319 RESID 51 (S): CB 61.559 61.559 65.016 -3.457 RESID 51 (S): H 7.689 7.689 7.342 0.347 RESID 52 (Y): N 122.672 122.672 120.589 2.083 RESID 52 (Y): HA 4.732 4.732 4.724 0.008 RESID 52 (Y): CA 55.168 55.168 57.610 -2.442 RESID 52 (Y): CB 38.599 38.599 38.344 0.254 RESID 52 (Y): H 8.231 8.231 8.062 0.169 RESID 53 (S): N 123.803 123.803 116.438 7.365 RESID 53 (S): HA 5.429 5.429 5.421 0.008 RESID 53 (S): CA 53.508 53.508 57.351 -3.843 RESID 53 (S): CB 61.674 61.674 65.638 -3.964 RESID 53 (S): H 8.008 8.008 8.503 -0.495 RESID 54 (A): N 125.516 125.516 126.756 -1.240 RESID 54 (A): HA 4.289 4.289 4.671 -0.382 RESID 54 (A): CA 49.097 49.097 51.466 -2.369 RESID 54 (A): CB 20.259 20.259 20.798 -0.539 RESID 54 (A): H 8.089 8.089 8.830 -0.741 RESID 55 (Q): N 118.838 118.838 125.835 -6.997 RESID 55 (Q): HA 4.975 4.975 4.617 0.358 RESID 55 (Q): CA 52.306 52.306 55.360 -3.054 RESID 55 (Q): CB 26.138 26.138 29.860 -3.722 RESID 55 (Q): H 8.100 8.100 8.548 -0.448 RESID 56 (I): N 124.748 124.748 125.738 -0.990 RESID 56 (I): HA 4.246 4.246 4.186 0.060 RESID 56 (I): CA 57.529 57.529 61.038 -3.509 RESID 56 (I): CB 34.915 34.915 36.121 -1.206 RESID 56 (I): H 8.910 8.910 8.763 0.147 RESID 57 (R): N 127.183 127.183 124.940 2.243 RESID 57 (R): HA 4.777 4.777 4.669 0.108 RESID 57 (R): CA 52.455 52.455 55.888 -3.433 RESID 57 (R): CB 28.839 28.839 31.066 -2.227 RESID 57 (R): H 8.979 8.979 8.751 0.228 RESID 58 (T): N 109.995 109.995 110.288 -0.293 RESID 58 (T): HA 4.529 4.529 4.661 -0.132 RESID 58 (T): CA 57.124 57.124 59.491 -2.367 RESID 58 (T): CB 68.143 68.143 72.547 -4.404 RESID 58 (T): H 7.150 7.150 7.458 -0.308 RESID 59 (A): N 123.143 123.143 122.667 0.476 RESID 59 (A): HA 4.167 4.167 4.189 -0.022 RESID 59 (A): CA 52.603 52.603 54.242 -1.639 RESID 59 (A): CB 16.910 16.910 18.787 -1.877 RESID 59 (A): H 8.531 8.531 8.540 -0.009 RESID 60 (T): N 105.988 105.988 105.197 0.791 RESID 60 (T): HA 5.471 5.471 4.632 0.839 RESID 60 (T): CA 56.904 56.904 59.803 -2.899 RESID 60 (T): CB 69.111 69.111 71.403 -2.292 RESID 60 (T): H 7.521 7.521 7.531 -0.010 RESID 61 (M): N 124.706 124.706 118.829 5.877 RESID 61 (M): HA 4.641 4.641 4.961 -0.320 RESID 61 (M): CA 52.883 52.883 54.131 -1.248 RESID 61 (M): CB 32.345 32.345 37.895 -5.550 RESID 61 (M): H 8.758 8.758 9.122 -0.364 RESID 62 (S): N 117.004 117.004 114.523 2.481 RESID 62 (S): HA 5.551 5.551 5.147 0.404 RESID 62 (S): CA 54.255 54.255 57.691 -3.436 RESID 62 (S): CB 64.130 64.130 65.980 -1.850 RESID 62 (S): H 8.164 8.164 8.546 -0.382 RESID 63 (C): N 120.270 120.270 119.357 0.913 RESID 63 (C): HA 5.075 5.075 5.127 -0.052 RESID 63 (C): CA 54.676 54.676 57.807 -3.131 RESID 63 (C): CB 28.679 28.679 32.418 -3.739 RESID 63 (C): H 8.537 8.537 8.883 -0.346 RESID 64 (C): N 120.868 120.868 118.275 2.593 RESID 64 (C): HA 5.918 5.918 5.400 0.518 RESID 64 (C): CA 53.204 53.204 56.553 -3.349 RESID 64 (C): CB 30.216 30.216 31.941 -1.725 RESID 64 (C): H 9.307 9.307 8.773 0.534 RESID 65 (T): N 109.830 109.830 114.079 -4.249 RESID 65 (T): HA 5.426 5.426 5.211 0.215 RESID 65 (T): CA 58.465 58.465 60.043 -1.578 RESID 65 (T): CB 69.665 69.665 71.223 -1.558 RESID 65 (T): H 8.447 8.447 8.202 0.245 RESID 66 (N): N 114.459 114.459 117.450 -2.991 RESID 66 (N): HA 4.656 4.656 4.661 -0.005 RESID 66 (N): CA 49.879 49.879 52.466 -2.587 RESID 66 (N): CB 36.267 36.267 39.481 -3.214 RESID 66 (N): H 9.300 9.300 8.056 1.244 RESID 67 (G): N 103.647 103.647 105.876 -2.229 RESID 67 (G): CA 43.796 43.796 45.016 -1.220 RESID 67 (G): H 8.237 8.237 8.577 -0.340 RESID 69 (A): N 121.911 121.911 121.881 0.030 RESID 69 (A): HA 4.244 4.244 4.943 -0.699 RESID 69 (A): CA 49.758 49.758 51.606 -1.848 RESID 69 (A): CB 17.376 17.376 22.145 -4.769 RESID 69 (A): H 7.677 7.677 7.694 -0.017 RESID 70 (F): N 114.118 114.118 117.217 -3.099 RESID 70 (F): HA 4.965 4.965 5.188 -0.223 RESID 70 (F): CA 53.129 53.129 57.821 -4.692 RESID 70 (F): CB 37.917 37.917 42.611 -4.694 RESID 70 (F): H 8.549 8.549 8.929 -0.380 RESID 71 (F): N 110.252 110.252 114.707 -4.455 RESID 71 (F): HA 4.247 4.247 4.551 -0.304 RESID 71 (F): CA 54.475 54.475 56.078 -1.603 RESID 71 (F): CB 38.123 38.123 41.314 -3.191 RESID 71 (F): H 6.617 6.617 7.339 -0.722 RESID 72 (M): N 118.637 118.637 118.595 0.042 RESID 72 (M): HA 4.800 4.800 4.972 -0.172 RESID 72 (M): CA 53.108 53.108 55.009 -1.901 RESID 72 (M): CB 35.826 35.826 36.625 -0.799 RESID 72 (M): H 8.162 8.162 8.325 -0.163 RESID 73 (T): N 117.278 117.278 118.088 -0.810 RESID 73 (T): HA 5.018 5.018 5.410 -0.392 RESID 73 (T): CA 58.316 58.316 60.375 -2.059 RESID 73 (T): CB 69.118 69.118 71.775 -2.657 RESID 73 (T): H 9.220 9.220 8.908 0.312 RESID 74 (C): N 124.101 124.101 123.763 0.338 RESID 74 (C): HA 5.076 5.076 5.454 -0.378 RESID 74 (C): CA 54.219 54.219 57.769 -3.550 RESID 74 (C): CB 27.012 27.012 29.538 -2.526 RESID 74 (C): H 8.958 8.958 8.298 0.660 RESID 75 (A): N 132.901 132.901 129.381 3.520 RESID 75 (A): HA 4.975 4.975 5.296 -0.321 RESID 75 (A): CA 47.826 47.826 50.488 -2.662 RESID 75 (A): CB 18.111 18.111 22.852 -4.741 RESID 75 (A): H 8.834 8.834 8.190 0.644 RESID 76 (G): N 110.691 110.691 108.859 1.832 RESID 76 (G): CA 41.784 41.784 44.969 -3.185 RESID 76 (G): H 8.265 8.265 7.605 0.660 RESID 77 (S): N 115.145 115.145 113.958 1.187 RESID 77 (S): HA 4.980 4.980 4.690 0.290 RESID 77 (S): CA 54.022 54.022 57.356 -3.334 RESID 77 (S): CB 62.987 62.987 67.116 -4.129 RESID 77 (S): H 8.723 8.723 8.384 0.339 RESID 78 (V): N 124.775 124.775 119.130 5.645 RESID 78 (V): HA 4.634 4.634 5.272 -0.638 RESID 78 (V): CA 58.437 58.437 59.856 -1.419 RESID 78 (V): CB 32.177 32.177 34.718 -2.541 RESID 78 (V): H 8.963 8.963 8.916 0.047 RESID 79 (S): N 118.951 118.951 121.405 -2.454 RESID 79 (S): HA 5.619 5.619 5.407 0.212 RESID 79 (S): CA 53.011 53.011 57.136 -4.125 RESID 79 (S): CB 64.197 64.197 67.130 -2.933 RESID 79 (S): H 8.661 8.661 8.599 0.062 RESID 80 (S): N 114.750 114.750 115.127 -0.377 RESID 80 (S): HA 4.439 4.439 4.717 -0.278 RESID 80 (S): CA 56.198 56.198 56.315 -0.117 RESID 80 (S): CB 63.490 63.490 64.361 -0.871 RESID 80 (S): H 8.563 8.563 8.823 -0.260 RESID 81 (I): N 120.003 120.003 119.019 0.984 RESID 81 (I): HA 4.576 4.576 4.567 0.009 RESID 81 (I): CA 57.951 57.951 59.949 -1.998 RESID 81 (I): CB 36.011 36.011 36.088 -0.077 RESID 81 (I): H 8.366 8.366 8.686 -0.320 RESID 82 (S): N 119.139 119.139 117.883 1.256 RESID 82 (S): HA 4.158 4.158 4.662 -0.504 RESID 82 (S): CA 56.910 56.910 56.718 0.192 RESID 82 (S): CB 62.055 62.055 65.344 -3.289 RESID 82 (S): H 8.204 8.204 7.674 0.530 RESID 83 (E): N 118.350 118.350 120.046 -1.696 RESID 83 (E): HA 4.133 4.133 4.210 -0.077 RESID 83 (E): CA 53.267 53.267 56.392 -3.126 RESID 83 (E): CB 27.763 27.763 30.076 -2.313 RESID 83 (E): H 8.381 8.381 8.392 -0.011 RESID 84 (A): N 121.665 121.665 122.622 -0.957 RESID 84 (A): HA 3.542 3.542 4.080 -0.538 RESID 84 (A): CA 50.621 50.621 53.422 -2.800 RESID 84 (A): CB 16.540 16.540 19.137 -2.597 RESID 84 (A): H 8.482 8.482 8.270 0.212 RESID 85 (G): N 108.356 108.356 106.077 2.279 RESID 85 (G): CA 42.955 42.955 45.576 -2.621 RESID 85 (G): H 8.078 8.078 8.225 -0.147 RESID 86 (K): N 121.491 121.491 122.702 -1.211 RESID 86 (K): HA 4.638 4.638 4.372 0.266 RESID 86 (K): CA 51.073 51.073 56.374 -5.301 RESID 86 (K): CB 29.750 29.750 32.778 -3.028 RESID 86 (K): H 8.225 8.225 8.124 0.101 RESID 87 (R): N 121.874 121.874 121.444 0.430 RESID 87 (R): HA 5.673 5.673 5.141 0.532 RESID 87 (R): CA 52.139 52.139 55.120 -2.981 RESID 87 (R): CB 32.163 32.163 33.655 -1.492 RESID 87 (R): H 9.979 9.979 8.595 1.384 RESID 88 (L): N 125.264 125.264 119.970 5.294 RESID 88 (L): HA 4.562 4.562 4.974 -0.412 RESID 88 (L): CA 50.284 50.284 54.307 -4.024 RESID 88 (L): CB 42.309 42.309 46.130 -3.821 RESID 88 (L): H 8.756 8.756 8.742 0.014 RESID 89 (H): N 125.453 125.453 125.067 0.386 RESID 89 (H): HA 5.188 5.188 5.151 0.037 RESID 89 (H): CA 51.389 51.389 54.879 -3.490 RESID 89 (H): CB 27.731 27.731 31.872 -4.141 RESID 89 (H): H 8.910 8.910 8.455 0.455 RESID 90 (I): N 126.486 126.486 127.236 -0.750 RESID 90 (I): HA 5.020 5.020 4.411 0.609 RESID 90 (I): CA 55.642 55.642 59.927 -4.285 RESID 90 (I): CB 38.696 38.696 37.948 0.748 RESID 90 (I): H 8.689 8.689 8.835 -0.146 RESID 91 (T): N 123.200 123.200 122.795 0.405 RESID 91 (T): HA 5.017 5.017 4.681 0.336 RESID 91 (T): CA 58.555 58.555 61.899 -3.344 RESID 91 (T): CB 68.702 68.702 70.484 -1.782 RESID 91 (T): H 8.636 8.636 8.727 -0.091 RESID 92 (V): N 127.071 127.071 122.177 4.894 RESID 92 (V): HA 5.018 5.018 5.073 -0.055 RESID 92 (V): CA 57.969 57.969 60.569 -2.600 RESID 92 (V): CB 31.323 31.323 33.568 -2.245 RESID 92 (V): H 9.162 9.162 9.099 0.063 RESID 93 (I): N 127.095 127.095 124.532 2.563 RESID 93 (I): HA 4.461 4.461 4.850 -0.389 RESID 93 (I): CA 57.972 57.972 59.081 -1.109 RESID 93 (I): CB 38.929 38.929 41.879 -2.950 RESID 93 (I): H 9.313 9.313 9.071 0.242 RESID 94 (G): N 111.893 111.893 109.402 2.491 RESID 94 (G): CA 41.781 41.781 44.252 -2.471 RESID 94 (G): H 8.577 8.577 8.254 0.323 RESID 95 (Y): N 123.099 123.099 118.128 4.971 RESID 95 (Y): HA 5.399 5.399 5.433 -0.034 RESID 95 (Y): CA 54.052 54.052 56.849 -2.797 RESID 95 (Y): CB 41.285 41.285 43.864 -2.579 RESID 95 (Y): H 9.640 9.640 9.206 0.434 RESID 96 (I): N 116.705 116.705 121.307 -4.602 RESID 96 (I): HA 4.208 4.208 4.047 0.161 RESID 96 (I): CA 58.977 58.977 60.941 -1.964 RESID 96 (I): CB 37.245 37.245 39.879 -2.634 RESID 96 (I): H 8.270 8.270 8.773 -0.503 RESID 97 (D): N 130.442 130.442 128.953 1.489 RESID 97 (D): HA 4.165 4.165 4.294 -0.129 RESID 97 (D): CA 53.736 53.736 57.368 -3.632 RESID 97 (D): CB 36.870 36.870 40.155 -3.285 RESID 97 (D): H 9.849 9.849 8.939 0.910 RESID 98 (D): N 114.957 114.957 121.214 -6.257 RESID 98 (D): HA 4.694 4.694 4.730 -0.036 RESID 98 (D): CB 36.266 36.266 42.421 -6.155 RESID 98 (D): H 8.355 8.355 8.190 0.165 RESID 99 (K): N 121.680 121.680 120.563 1.117 RESID 99 (K): HA 4.590 4.590 4.680 -0.090 RESID 99 (K): CA 52.354 52.354 55.199 -2.845 RESID 99 (K): CB 30.958 30.958 35.289 -4.331 RESID 99 (K): H 8.049 8.049 7.895 0.154 RESID 100 (E): N 127.574 127.574 127.278 0.296 RESID 100 (E): HA 3.804 3.804 3.861 -0.057 RESID 100 (E): CA 54.562 54.562 57.895 -3.333 RESID 100 (E): CB 26.808 26.808 29.590 -2.782 RESID 100 (E): H 8.839 8.839 8.961 -0.122 RESID 101 (V): N 120.606 120.606 125.887 -5.281 RESID 101 (V): HA 4.534 4.534 4.155 0.379 RESID 101 (V): CA 58.379 58.379 62.012 -3.633 RESID 101 (V): CB 31.223 31.223 33.965 -2.742 RESID 101 (V): H 8.997 8.997 8.433 0.564 RESID 102 (N): N 118.568 118.568 118.146 0.422 RESID 102 (N): HA 4.782 4.782 4.934 -0.152 RESID 102 (N): CA 50.154 50.154 52.974 -2.820 RESID 102 (N): CB 38.848 38.848 42.371 -3.523 RESID 102 (N): H 7.598 7.598 7.704 -0.106 RESID 103 (R): N 120.366 120.366 119.069 1.297 RESID 103 (R): HA 5.051 5.051 5.057 -0.006 RESID 103 (R): CA 52.900 52.900 55.598 -2.698 RESID 103 (R): CB 31.710 31.710 31.447 0.263 RESID 103 (R): H 8.155 8.155 8.473 -0.318 RESID 104 (L): N 128.859 128.859 120.238 8.621 RESID 104 (L): HA 4.553 4.553 5.035 -0.482 RESID 104 (L): CA 51.272 51.272 53.463 -2.191 RESID 104 (L): CB 43.549 43.549 45.657 -2.108 RESID 104 (L): H 9.271 9.271 8.873 0.398 RESID 105 (E): N 125.663 125.663 118.528 7.135 RESID 105 (E): HA 5.179 5.179 4.987 0.192 RESID 105 (E): CA 51.966 51.966 54.969 -3.003 RESID 105 (E): CB 29.358 29.358 32.818 -3.460 RESID 105 (E): H 8.346 8.346 8.413 -0.067 RESID 106 (K): N 123.659 123.659 119.450 4.209 RESID 106 (K): HA 4.281 4.281 4.353 -0.072 RESID 106 (K): CA 51.118 51.118 54.458 -3.340 RESID 106 (K): CB 34.761 34.761 36.535 -1.774 RESID 106 (K): H 8.526 8.526 8.556 -0.030 RESID 107 (E): N 121.917 121.917 123.050 -1.133 RESID 107 (E): HA 4.949 4.949 4.951 -0.002 RESID 107 (E): CA 51.404 51.404 54.105 -2.701 RESID 107 (E): CB 29.906 29.906 31.517 -1.611 RESID 107 (E): H 7.773 7.773 8.095 -0.322 RESID 108 (Y): N 124.981 124.981 123.534 1.447 RESID 108 (Y): HA 4.720 4.720 4.806 -0.086 RESID 108 (Y): CA 54.188 54.188 56.628 -2.440 RESID 108 (Y): CB 39.101 39.101 42.836 -3.735 RESID 108 (Y): H 9.031 9.031 8.499 0.532 RESID 109 (I): N 121.680 121.680 119.408 2.272 RESID 109 (I): HA 5.471 5.471 4.977 0.494 RESID 109 (I): CA 56.592 56.592 60.163 -3.571 RESID 109 (I): CB 38.728 38.728 42.319 -3.591 RESID 109 (I): H 8.475 8.475 8.454 0.021 RESID 110 (T): N 117.537 117.537 115.665 1.872 RESID 110 (T): HA 4.521 4.521 4.359 0.162 RESID 110 (T): CA 59.337 59.337 62.475 -3.138 RESID 110 (T): CB 67.143 67.143 69.998 -2.855 RESID 110 (T): H 9.180 9.180 8.784 0.396 RESID 111 (D): N 122.428 122.428 124.624 -2.196 RESID 111 (D): HA 4.721 4.721 4.757 -0.036 RESID 111 (D): CA 50.135 50.135 53.510 -3.375 RESID 111 (D): CB 39.613 39.613 41.248 -1.635 RESID 111 (D): H 9.342 9.342 8.985 0.357 RESID 112 (G): N 110.714 110.714 107.971 2.743 RESID 112 (G): CA 43.084 43.084 45.038 -1.954 RESID 112 (G): H 8.333 8.333 8.707 -0.374 RESID 113 (N): N 119.462 119.462 118.803 0.659 RESID 113 (N): HA 4.926 4.926 4.788 0.138 RESID 113 (N): CA 49.373 49.373 53.422 -4.049 RESID 113 (N): CB 37.377 37.377 38.748 -1.371 RESID 113 (N): H 8.210 8.210 8.127 0.083 RESID 114 (T): N 117.962 117.962 115.641 2.321 RESID 114 (T): HA 4.136 4.136 4.197 -0.061 RESID 114 (T): CA 62.066 62.066 62.596 -0.530 RESID 114 (T): CB 66.489 66.489 69.316 -2.827 RESID 114 (T): H 8.436 8.436 8.262 0.174 RESID 115 (L): N 132.998 132.998 129.927 3.071 RESID 115 (L): HA 4.607 4.607 4.555 0.052 RESID 115 (L): CA 52.335 52.335 53.785 -1.450 RESID 115 (L): CB 41.546 41.546 41.298 0.248 RESID 115 (L): H 8.789 8.789 8.172 0.617 RESID 116 (I): N 126.586 126.586 126.139 0.447 RESID 116 (I): HA 4.784 4.784 4.965 -0.181 RESID 116 (I): CA 58.270 58.270 60.303 -2.033 RESID 116 (I): CB 37.909 37.909 42.329 -4.420 RESID 116 (I): H 8.637 8.637 8.343 0.294 RESID 117 (E): N 127.084 127.084 123.244 3.840 RESID 117 (E): HA 4.830 4.830 4.819 0.011 RESID 117 (E): CA 51.847 51.847 54.872 -3.025 RESID 117 (E): CB 32.299 32.299 34.529 -2.229 RESID 117 (E): H 8.933 8.933 8.959 -0.026 RESID 118 (T): N 110.826 110.826 111.837 -1.011 RESID 118 (T): HA 5.190 5.190 4.489 0.701 RESID 118 (T): CA 57.036 57.036 60.471 -3.435 RESID 118 (T): CB 69.888 69.888 70.567 -0.679 RESID 118 (T): H 8.664 8.664 8.467 0.197 RESID 119 (F): N 115.915 115.915 114.645 1.270 RESID 119 (F): HA 4.999 4.999 4.880 0.119 RESID 119 (F): CA 53.804 53.804 57.699 -3.895 RESID 119 (F): CB 39.787 39.787 40.879 -1.092 RESID 119 (F): H 8.087 8.087 7.758 0.329 RESID 120 (S): N 114.953 114.953 115.878 -0.925 RESID 120 (S): HA 5.383 5.383 5.384 -0.001 RESID 120 (S): CA 55.192 55.192 57.563 -2.371 RESID 120 (S): CB 62.113 62.113 66.756 -4.643 RESID 120 (S): H 8.627 8.627 8.439 0.188 RESID 121 (V): N 124.122 124.122 121.918 2.204 RESID 121 (V): HA 4.349 4.349 4.510 -0.161 RESID 121 (V): CA 59.005 59.005 61.794 -2.789 RESID 121 (V): CB 34.127 34.127 32.940 1.187 RESID 121 (V): H 8.866 8.866 8.915 -0.049 RESID 122 (S): N 119.703 119.703 121.095 -1.392 RESID 122 (S): HA 5.598 5.598 4.834 0.764 RESID 122 (S): CA 53.065 53.065 58.256 -5.191 RESID 122 (S): CB 63.442 63.442 64.208 -0.766 RESID 122 (S): H 8.334 8.334 8.463 -0.129 RESID 123 (T): N 113.276 113.276 114.648 -1.372 RESID 123 (T): HA 4.093 4.093 4.238 -0.145 RESID 123 (T): CA 60.143 60.143 62.371 -2.228 RESID 123 (T): CB 64.437 64.437 69.442 -5.005 RESID 123 (T): H 8.898 8.898 9.000 -0.102 RESID 124 (K): N 119.191 119.191 120.625 -1.434 RESID 124 (K): HA 4.324 4.324 4.496 -0.172 RESID 124 (K): CA 53.486 53.486 55.346 -1.860 RESID 124 (K): CB 32.376 32.376 34.989 -2.613 RESID 124 (K): H 7.569 7.569 7.640 -0.071 RESID 125 (E): N 124.243 124.243 124.729 -0.486 RESID 125 (E): HA 4.255 4.255 4.412 -0.157 RESID 125 (E): CA 53.830 53.830 56.621 -2.791 RESID 125 (E): CB 27.674 27.674 30.422 -2.748 RESID 125 (E): H 8.359 8.359 8.615 -0.256 N HA C CA CB H RESID 3 (S): -1.280 -0.151 ----- -2.103 -3.868 0.438 RESID 4 (D): -0.950 -0.172 ----- -1.789 -2.892 -0.158 RESID 5 (F): -4.277 -0.322 ----- -2.470 -1.694 -0.688 RESID 6 (Q): -2.884 -0.366 ----- -2.336 -2.426 -0.421 RESID 7 (T): -0.730 0.273 ----- -4.071 -2.228 -0.207 RESID 8 (G): 1.949 ----- ----- -1.858 ----- 1.034 RESID 9 (I): -3.628 -0.516 ----- -1.163 -2.941 0.397 RESID 10 (H): 5.720 0.179 ----- -3.216 -0.341 -0.423 RESID 11 (K): 2.727 -0.001 ----- -2.323 -1.567 0.233 RESID 12 (I): 2.998 0.189 ----- -3.123 -3.593 -0.486 RESID 13 (V): 2.653 0.144 ----- -3.056 -2.483 0.046 RESID 14 (I): -0.174 -0.162 ----- -1.958 -3.651 0.797 RESID 15 (Q): 4.630 0.408 ----- -3.480 -4.136 0.557 RESID 16 (Q): 0.876 0.535 ----- -3.627 -2.939 0.438 RESID 17 (S): -0.837 -0.330 ----- -2.356 -1.828 0.344 RESID 18 (G): -1.357 ----- ----- -3.236 ----- 0.566 RESID 19 (D): 3.464 0.162 ----- -1.065 -2.174 1.248 RESID 20 (T): -3.100 -0.857 ----- 0.678 -2.717 0.141 RESID 21 (D): -1.490 -0.293 ----- -1.536 -4.920 0.346 RESID 22 (S): 0.247 -0.066 ----- -1.399 -3.536 0.270 RESID 23 (F): -0.160 -0.219 ----- -3.250 -0.247 -0.175 RESID 24 (E): -4.098 -0.197 ----- -2.621 -2.756 0.299 RESID 25 (V): 3.986 -0.003 ----- -2.446 -1.722 0.949 RESID 26 (S): 0.717 0.496 ----- -2.913 -1.532 0.700 RESID 27 (V): -5.758 0.502 ----- -3.508 -1.055 0.763 RESID 28 (S): -3.814 0.758 ----- -4.159 -1.780 -0.252 RESID 29 (I): 1.835 0.448 ----- -3.039 -1.740 1.014 RESID 30 (G): -0.479 ----- ----- -2.297 ----- 0.286 RESID 31 (G): 3.692 ----- ----- -1.435 ----- 1.689 RESID 32 (A): 1.698 -0.308 ----- -1.289 -1.822 0.177 RESID 33 (D): 0.973 -1.266 ----- -2.660 -2.088 0.183 RESID 34 (K): -2.356 -0.402 ----- 0.313 -1.348 -0.244 RESID 35 (G): -4.164 ----- ----- -1.949 ----- 0.444 RESID 36 (G): 1.319 ----- ----- -3.857 ----- -1.246 RESID 37 (P): ----- -0.105 ----- -2.224 -3.410 ----- RESID 38 (A): 3.938 -0.451 ----- -2.501 -2.995 -0.759 RESID 39 (K): -4.588 -0.172 ----- -1.673 -0.949 -0.672 RESID 40 (L): -5.703 0.152 ----- -3.231 -0.614 -0.640 RESID 41 (Y): -0.198 0.171 ----- -3.391 -2.933 -0.117 RESID 42 (N): -1.147 -0.000 ----- -3.752 -3.622 -0.588 RESID 43 (D): -2.676 -0.363 ----- -2.580 -2.987 -0.223 RESID 44 (K): 0.236 0.027 ----- -3.335 -2.776 -0.305 RESID 45 (G): 0.223 ----- ----- -2.269 ----- -0.107 RESID 46 (E): 0.674 -0.360 ----- -2.515 -4.954 0.011 RESID 47 (Y): -0.474 0.589 ----- -4.398 -2.676 0.019 RESID 48 (I): 2.117 -0.058 ----- -1.691 -2.421 0.690 RESID 49 (G): -1.731 ----- ----- -3.030 ----- -0.604 RESID 50 (D): -0.750 0.093 ----- -3.285 -4.527 -0.454 RESID 51 (S): 0.497 -0.383 ----- -2.319 -3.457 0.347 RESID 52 (Y): 2.083 0.008 ----- -2.442 0.254 0.169 RESID 53 (S): 7.365 0.008 ----- -3.843 -3.964 -0.495 RESID 54 (A): -1.240 -0.382 ----- -2.369 -0.539 -0.741 RESID 55 (Q): -6.997 0.358 ----- -3.054 -3.722 -0.448 RESID 56 (I): -0.990 0.060 ----- -3.509 -1.206 0.147 RESID 57 (R): 2.243 0.108 ----- -3.433 -2.227 0.228 RESID 58 (T): -0.293 -0.132 ----- -2.367 -4.404 -0.308 RESID 59 (A): 0.476 -0.022 ----- -1.639 -1.877 -0.009 RESID 60 (T): 0.791 0.839 ----- -2.899 -2.292 -0.010 RESID 61 (M): 5.877 -0.320 ----- -1.248 -5.550 -0.364 RESID 62 (S): 2.481 0.404 ----- -3.436 -1.850 -0.382 RESID 63 (C): 0.913 -0.052 ----- -3.131 -3.739 -0.346 RESID 64 (C): 2.593 0.518 ----- -3.349 -1.725 0.534 RESID 65 (T): -4.249 0.215 ----- -1.578 -1.558 0.245 RESID 66 (N): -2.991 -0.005 ----- -2.587 -3.214 1.244 RESID 67 (G): -2.229 ----- ----- -1.220 ----- -0.340 RESID 69 (A): 0.030 -0.699 ----- -1.848 -4.769 -0.017 RESID 70 (F): -3.099 -0.223 ----- -4.692 -4.694 -0.380 RESID 71 (F): -4.455 -0.304 ----- -1.603 -3.191 -0.722 RESID 72 (M): 0.042 -0.172 ----- -1.901 -0.799 -0.163 RESID 73 (T): -0.810 -0.392 ----- -2.059 -2.657 0.312 RESID 74 (C): 0.338 -0.378 ----- -3.550 -2.526 0.660 RESID 75 (A): 3.520 -0.321 ----- -2.662 -4.741 0.644 RESID 76 (G): 1.832 ----- ----- -3.185 ----- 0.660 RESID 77 (S): 1.187 0.290 ----- -3.334 -4.129 0.339 RESID 78 (V): 5.645 -0.638 ----- -1.419 -2.541 0.047 RESID 79 (S): -2.454 0.212 ----- -4.125 -2.933 0.062 RESID 80 (S): -0.377 -0.278 ----- -0.117 -0.871 -0.260 RESID 81 (I): 0.984 0.009 ----- -1.998 -0.077 -0.320 RESID 82 (S): 1.256 -0.504 ----- 0.192 -3.289 0.530 RESID 83 (E): -1.696 -0.077 ----- -3.126 -2.313 -0.011 RESID 84 (A): -0.957 -0.538 ----- -2.800 -2.597 0.212 RESID 85 (G): 2.279 ----- ----- -2.621 ----- -0.147 RESID 86 (K): -1.211 0.266 ----- -5.301 -3.028 0.101 RESID 87 (R): 0.430 0.532 ----- -2.981 -1.492 1.384 RESID 88 (L): 5.294 -0.412 ----- -4.024 -3.821 0.014 RESID 89 (H): 0.386 0.037 ----- -3.490 -4.141 0.455 RESID 90 (I): -0.750 0.609 ----- -4.285 0.748 -0.146 RESID 91 (T): 0.405 0.336 ----- -3.344 -1.782 -0.091 RESID 92 (V): 4.894 -0.055 ----- -2.600 -2.245 0.063 RESID 93 (I): 2.563 -0.389 ----- -1.109 -2.950 0.242 RESID 94 (G): 2.491 ----- ----- -2.471 ----- 0.323 RESID 95 (Y): 4.971 -0.034 ----- -2.797 -2.579 0.434 RESID 96 (I): -4.602 0.161 ----- -1.964 -2.634 -0.503 RESID 97 (D): 1.489 -0.129 ----- -3.632 -3.285 0.910 RESID 98 (D): -6.257 -0.036 ----- ----- -6.155 0.165 RESID 99 (K): 1.117 -0.090 ----- -2.845 -4.331 0.154 RESID 100 (E): 0.296 -0.057 ----- -3.333 -2.782 -0.122 RESID 101 (V): -5.281 0.379 ----- -3.633 -2.742 0.564 RESID 102 (N): 0.422 -0.152 ----- -2.820 -3.523 -0.106 RESID 103 (R): 1.297 -0.006 ----- -2.698 0.263 -0.318 RESID 104 (L): 8.621 -0.482 ----- -2.191 -2.108 0.398 RESID 105 (E): 7.135 0.192 ----- -3.003 -3.460 -0.067 RESID 106 (K): 4.209 -0.072 ----- -3.340 -1.774 -0.030 RESID 107 (E): -1.133 -0.002 ----- -2.701 -1.611 -0.322 RESID 108 (Y): 1.447 -0.086 ----- -2.440 -3.735 0.532 RESID 109 (I): 2.272 0.494 ----- -3.571 -3.591 0.021 RESID 110 (T): 1.872 0.162 ----- -3.138 -2.855 0.396 RESID 111 (D): -2.196 -0.036 ----- -3.375 -1.635 0.357 RESID 112 (G): 2.743 ----- ----- -1.954 ----- -0.374 RESID 113 (N): 0.659 0.138 ----- -4.049 -1.371 0.083 RESID 114 (T): 2.321 -0.061 ----- -0.530 -2.827 0.174 RESID 115 (L): 3.071 0.052 ----- -1.450 0.248 0.617 RESID 116 (I): 0.447 -0.181 ----- -2.033 -4.420 0.294 RESID 117 (E): 3.840 0.011 ----- -3.025 -2.229 -0.026 RESID 118 (T): -1.011 0.701 ----- -3.435 -0.679 0.197 RESID 119 (F): 1.270 0.119 ----- -3.895 -1.092 0.329 RESID 120 (S): -0.925 -0.001 ----- -2.371 -4.643 0.188 RESID 121 (V): 2.204 -0.161 ----- -2.789 1.187 -0.049 RESID 122 (S): -1.392 0.764 ----- -5.191 -0.766 -0.129 RESID 123 (T): -1.372 -0.145 ----- -2.228 -5.005 -0.102 RESID 124 (K): -1.434 -0.172 ----- -1.860 -2.613 -0.071 RESID 125 (E): -0.486 -0.157 ----- -2.791 -2.748 -0.256 DATA CS_STAT_INFO N RMS: 2.954 ppm Count: 121 Average Difference: -0.311 +/- 2.949 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 109 Average Difference: 0.025 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.833 ppm Count: 122 Average Difference: 2.636 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 2.905 ppm Count: 110 Average Difference: 2.551 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 121 Average Difference: -0.098 +/- 0.484 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.830 -2.132 RESID 2 (A): CB 16.688 16.688 20.695 -4.007 RESID 3 (S): N 113.663 113.663 114.717 -1.054 RESID 3 (S): HA 4.296 4.296 4.370 -0.074 RESID 3 (S): CA 55.573 55.573 58.883 -3.310 RESID 3 (S): CB 60.888 60.888 63.639 -2.751 RESID 3 (S): H 8.301 8.301 8.462 -0.161 RESID 4 (D): N 121.532 121.532 121.493 0.039 RESID 4 (D): HA 4.394 4.394 4.595 -0.201 RESID 4 (D): CA 51.748 51.748 53.445 -1.697 RESID 4 (D): CB 38.614 38.614 41.048 -2.434 RESID 4 (D): H 7.874 7.874 7.704 0.170 RESID 5 (F): N 119.126 119.126 124.399 -5.273 RESID 5 (F): HA 4.535 4.535 4.928 -0.393 RESID 5 (F): CA 54.589 54.589 57.665 -3.076 RESID 5 (F): CB 37.079 37.079 40.072 -2.993 RESID 5 (F): H 7.832 7.832 8.539 -0.707 RESID 6 (Q): N 122.092 122.092 124.278 -2.186 RESID 6 (Q): HA 4.417 4.417 4.705 -0.288 RESID 6 (Q): CA 53.128 53.128 55.508 -2.380 RESID 6 (Q): CB 27.477 27.477 31.097 -3.620 RESID 6 (Q): H 8.447 8.447 8.617 -0.170 RESID 7 (T): N 114.717 114.717 114.661 0.056 RESID 7 (T): HA 5.035 5.035 4.540 0.495 RESID 7 (T): CA 57.906 57.906 61.517 -3.611 RESID 7 (T): CB 68.370 68.370 70.034 -1.664 RESID 7 (T): H 8.145 8.145 7.881 0.264 RESID 8 (G): N 111.628 111.628 108.935 2.693 RESID 8 (G): CA 43.774 43.774 45.980 -2.206 RESID 8 (G): H 9.234 9.234 8.272 0.962 RESID 9 (I): N 119.585 119.585 120.055 -0.470 RESID 9 (I): HA 3.934 3.934 4.615 -0.681 RESID 9 (I): CA 58.907 58.907 60.379 -1.472 RESID 9 (I): CB 35.738 35.738 41.602 -5.864 RESID 9 (I): H 8.603 8.603 7.836 0.767 RESID 10 (H): N 133.616 133.616 124.759 8.857 RESID 10 (H): HA 5.185 5.185 5.390 -0.205 RESID 10 (H): CA 53.587 53.587 54.782 -1.195 RESID 10 (H): CB 30.817 30.817 33.101 -2.284 RESID 10 (H): H 8.599 8.599 8.743 -0.144 RESID 11 (K): N 122.949 122.949 121.142 1.807 RESID 11 (K): HA 5.236 5.236 5.215 0.021 RESID 11 (K): CA 52.748 52.748 54.979 -2.231 RESID 11 (K): CB 35.137 35.137 36.331 -1.194 RESID 11 (K): H 8.775 8.775 8.246 0.529 RESID 12 (I): N 125.260 125.260 122.916 2.344 RESID 12 (I): HA 5.273 5.273 5.119 0.154 RESID 12 (I): CA 55.780 55.780 58.455 -2.675 RESID 12 (I): CB 38.767 38.767 41.303 -2.536 RESID 12 (I): H 8.578 8.578 9.101 -0.523 RESID 13 (V): N 126.515 126.515 123.806 2.709 RESID 13 (V): HA 4.795 4.795 4.777 0.018 RESID 13 (V): CA 58.115 58.115 61.093 -2.978 RESID 13 (V): CB 32.948 32.948 35.521 -2.573 RESID 13 (V): H 9.052 9.052 8.864 0.188 RESID 14 (I): N 125.803 125.803 125.267 0.536 RESID 14 (I): HA 5.008 5.008 5.092 -0.084 RESID 14 (I): CA 57.539 57.539 59.739 -2.200 RESID 14 (I): CB 38.656 38.656 42.726 -4.070 RESID 14 (I): H 8.974 8.974 8.816 0.158 RESID 15 (Q): N 125.773 125.773 119.727 6.046 RESID 15 (Q): HA 5.433 5.433 4.833 0.600 RESID 15 (Q): CA 51.002 51.002 54.524 -3.522 RESID 15 (Q): CB 29.637 29.637 33.547 -3.910 RESID 15 (Q): H 9.244 9.244 8.857 0.387 RESID 16 (Q): N 119.832 119.832 118.413 1.419 RESID 16 (Q): HA 5.741 5.741 5.173 0.568 RESID 16 (Q): CA 50.572 50.572 54.557 -3.985 RESID 16 (Q): CB 30.039 30.039 32.476 -2.437 RESID 16 (Q): H 8.964 8.964 8.309 0.655 RESID 17 (S): N 115.201 115.201 116.512 -1.311 RESID 17 (S): HA 4.526 4.526 4.789 -0.263 RESID 17 (S): CA 54.831 54.831 58.344 -3.513 RESID 17 (S): CB 62.930 62.930 66.057 -3.127 RESID 17 (S): H 8.770 8.770 8.613 0.157 RESID 18 (G): N 109.321 109.321 110.046 -0.725 RESID 18 (G): CA 41.737 41.737 44.639 -2.902 RESID 18 (G): H 8.798 8.798 8.342 0.456 RESID 19 (D): N 128.121 128.121 124.383 3.738 RESID 19 (D): HA 5.071 5.071 4.655 0.416 RESID 19 (D): CA 51.251 51.251 55.070 -3.819 RESID 19 (D): CB 37.872 37.872 40.163 -2.291 RESID 19 (D): H 9.708 9.708 8.313 1.395 RESID 20 (T): N 111.610 111.610 114.904 -3.294 RESID 20 (T): HA 3.615 3.615 3.954 -0.339 RESID 20 (T): CA 63.331 63.331 63.549 -0.218 RESID 20 (T): CB 64.873 64.873 69.064 -4.191 RESID 20 (T): H 8.136 8.136 8.323 -0.187 RESID 21 (D): N 118.304 118.304 121.164 -2.860 RESID 21 (D): HA 4.639 4.639 4.760 -0.121 RESID 21 (D): CA 52.945 52.945 56.124 -3.179 RESID 21 (D): CB 37.785 37.785 41.081 -3.296 RESID 21 (D): H 8.566 8.566 8.387 0.179 RESID 22 (S): N 114.253 114.253 114.401 -0.148 RESID 22 (S): HA 4.384 4.384 4.768 -0.384 RESID 22 (S): CA 57.170 57.170 58.014 -0.845 RESID 22 (S): CB 61.441 61.441 63.835 -2.394 RESID 22 (S): H 8.076 8.076 8.392 -0.316 RESID 23 (F): N 119.853 119.853 120.143 -0.290 RESID 23 (F): HA 5.010 5.010 5.564 -0.554 RESID 23 (F): CA 53.272 53.272 54.773 -1.501 RESID 23 (F): CB 42.021 42.021 41.853 0.168 RESID 23 (F): H 7.611 7.611 7.842 -0.231 RESID 24 (E): N 119.255 119.255 120.592 -1.337 RESID 24 (E): HA 4.571 4.571 4.337 0.234 RESID 24 (E): CA 52.642 52.642 55.133 -2.491 RESID 24 (E): CB 28.881 28.881 33.048 -4.167 RESID 24 (E): H 8.958 8.958 8.688 0.270 RESID 25 (V): N 130.637 130.637 125.078 5.559 RESID 25 (V): HA 4.859 4.859 4.635 0.224 RESID 25 (V): CA 58.548 58.548 60.507 -1.958 RESID 25 (V): CB 30.439 30.439 33.161 -2.722 RESID 25 (V): H 9.678 9.678 8.305 1.373 RESID 26 (S): N 122.555 122.555 122.295 0.260 RESID 26 (S): HA 5.289 5.289 5.172 0.117 RESID 26 (S): CA 54.088 54.088 56.998 -2.910 RESID 26 (S): CB 62.476 62.476 64.172 -1.696 RESID 26 (S): H 8.883 8.883 8.128 0.755 RESID 27 (V): N 113.682 113.682 120.474 -6.792 RESID 27 (V): HA 5.269 5.269 4.550 0.719 RESID 27 (V): CA 56.005 56.005 59.820 -3.815 RESID 27 (V): CB 34.158 34.158 33.904 0.255 RESID 27 (V): H 8.493 8.493 9.052 -0.559 RESID 28 (S): N 116.852 116.852 120.163 -3.311 RESID 28 (S): HA 5.410 5.410 4.736 0.674 RESID 28 (S): CA 54.633 54.633 58.687 -4.054 RESID 28 (S): CB 62.095 62.095 63.885 -1.790 RESID 28 (S): H 8.709 8.709 8.735 -0.026 RESID 29 (I): N 128.765 128.765 127.495 1.270 RESID 29 (I): HA 5.224 5.224 4.379 0.845 RESID 29 (I): CA 57.247 57.247 60.555 -3.308 RESID 29 (I): CB 39.144 39.144 40.080 -0.936 RESID 29 (I): H 9.631 9.631 8.673 0.958 RESID 30 (G): N 112.478 112.478 113.221 -0.743 RESID 30 (G): CA 42.140 42.140 43.843 -1.703 RESID 30 (G): H 8.095 8.095 7.839 0.256 RESID 31 (G): N 108.502 108.502 105.260 3.242 RESID 31 (G): CA 43.201 43.201 45.228 -2.027 RESID 31 (G): H 9.755 9.755 7.903 1.852 RESID 32 (A): N 122.020 122.020 120.396 1.624 RESID 32 (A): HA 4.967 4.967 5.323 -0.356 RESID 32 (A): CA 48.540 48.540 49.874 -1.334 RESID 32 (A): CB 21.078 21.078 22.667 -1.589 RESID 32 (A): H 7.338 7.338 7.792 -0.454 RESID 33 (D): N 121.217 121.217 117.773 3.444 RESID 33 (D): HA 3.680 3.680 5.052 -1.372 RESID 33 (D): CA 49.520 49.520 53.407 -3.887 RESID 33 (D): CB 40.840 40.840 44.048 -3.208 RESID 33 (D): H 8.945 8.945 8.426 0.519 RESID 34 (K): N 117.693 117.693 121.936 -4.243 RESID 34 (K): HA 4.017 4.017 3.908 0.109 RESID 34 (K): CA 56.700 56.700 58.302 -1.602 RESID 34 (K): CB 29.772 29.772 32.218 -2.446 RESID 34 (K): H 8.200 8.200 9.506 -1.306 RESID 35 (G): N 106.697 106.697 104.297 2.400 RESID 35 (G): CA 42.719 42.719 44.504 -1.784 RESID 35 (G): H 8.653 8.653 8.094 0.559 RESID 36 (G): N 110.824 110.824 110.254 0.570 RESID 36 (G): CA 41.099 41.099 43.042 -1.943 RESID 36 (G): H 7.601 7.601 8.266 -0.665 RESID 37 (P): HA 4.571 4.571 4.354 0.217 RESID 37 (P): CA 60.012 60.012 62.874 -2.862 RESID 37 (P): CB 29.470 29.470 32.556 -3.086 RESID 38 (A): N 127.841 127.841 122.479 5.362 RESID 38 (A): HA 4.127 4.127 4.580 -0.453 RESID 38 (A): CA 48.117 48.117 50.407 -2.290 RESID 38 (A): CB 16.655 16.655 22.414 -5.759 RESID 38 (A): H 7.486 7.486 7.817 -0.331 RESID 39 (K): N 121.148 121.148 124.347 -3.199 RESID 39 (K): HA 4.115 4.115 4.183 -0.068 RESID 39 (K): CA 55.674 55.674 56.944 -1.270 RESID 39 (K): CB 31.223 31.223 32.142 -0.919 RESID 39 (K): H 8.042 8.042 8.712 -0.670 RESID 40 (L): N 118.817 118.817 124.802 -5.985 RESID 40 (L): HA 5.122 5.122 4.662 0.460 RESID 40 (L): CA 50.156 50.156 54.560 -4.404 RESID 40 (L): CB 42.172 42.172 43.583 -1.411 RESID 40 (L): H 7.901 7.901 8.437 -0.536 RESID 41 (Y): N 117.843 117.843 117.250 0.593 RESID 41 (Y): HA 5.303 5.303 5.301 0.002 RESID 41 (Y): CA 53.394 53.394 56.615 -3.221 RESID 41 (Y): CB 39.419 39.419 41.789 -2.370 RESID 41 (Y): H 9.109 9.109 8.806 0.303 RESID 42 (N): N 117.689 117.689 119.549 -1.860 RESID 42 (N): HA 4.984 4.984 5.007 -0.023 RESID 42 (N): CA 48.001 48.001 51.695 -3.694 RESID 42 (N): CB 36.514 36.514 40.447 -3.933 RESID 42 (N): H 8.239 8.239 8.744 -0.505 RESID 43 (D): N 116.760 116.760 119.549 -2.789 RESID 43 (D): HA 4.170 4.170 4.569 -0.399 RESID 43 (D): CA 53.123 53.123 55.388 -2.265 RESID 43 (D): CB 37.355 37.355 40.390 -3.035 RESID 43 (D): H 8.650 8.650 8.820 -0.170 RESID 44 (K): N 118.108 118.108 117.763 0.345 RESID 44 (K): HA 4.359 4.359 4.214 0.145 RESID 44 (K): CA 52.676 52.676 56.324 -3.648 RESID 44 (K): CB 30.170 30.170 32.515 -2.345 RESID 44 (K): H 7.505 7.505 7.599 -0.095 RESID 45 (G): N 108.163 108.163 107.609 0.554 RESID 45 (G): CA 42.988 42.988 45.422 -2.434 RESID 45 (G): H 8.117 8.117 8.250 -0.133 RESID 46 (E): N 120.173 120.173 118.445 1.728 RESID 46 (E): HA 4.345 4.345 4.888 -0.543 RESID 46 (E): CA 52.409 52.409 54.662 -2.253 RESID 46 (E): CB 27.408 27.408 32.555 -5.147 RESID 46 (E): H 7.884 7.884 7.987 -0.103 RESID 47 (Y): N 123.803 123.803 120.192 3.611 RESID 47 (Y): HA 4.351 4.351 4.430 -0.079 RESID 47 (Y): CA 54.317 54.317 57.736 -3.419 RESID 47 (Y): CB 35.858 35.858 39.027 -3.169 RESID 47 (Y): H 8.710 8.710 8.784 -0.074 RESID 48 (I): N 123.458 123.458 117.123 6.335 RESID 48 (I): HA 4.173 4.173 4.297 -0.124 RESID 48 (I): CA 58.314 58.314 60.940 -2.626 RESID 48 (I): CB 36.129 36.129 39.087 -2.958 RESID 48 (I): H 8.416 8.416 8.191 0.225 RESID 49 (G): N 107.257 107.257 110.003 -2.746 RESID 49 (G): CA 41.367 41.367 45.114 -3.748 RESID 49 (G): H 5.472 5.472 7.726 -2.254 RESID 50 (D): N 116.887 116.887 116.087 0.800 RESID 50 (D): HA 5.043 5.043 5.070 -0.027 RESID 50 (D): CA 50.588 50.588 53.697 -3.109 RESID 50 (D): CB 37.448 37.448 42.322 -4.874 RESID 50 (D): H 8.234 8.234 8.672 -0.438 RESID 51 (S): N 112.664 112.664 113.370 -0.706 RESID 51 (S): HA 4.439 4.439 5.022 -0.583 RESID 51 (S): CA 55.489 55.489 57.719 -2.231 RESID 51 (S): CB 61.559 61.559 65.769 -4.210 RESID 51 (S): H 7.689 7.689 7.481 0.208 RESID 52 (Y): N 122.672 122.672 120.930 1.742 RESID 52 (Y): HA 4.732 4.732 4.824 -0.092 RESID 52 (Y): CA 55.168 55.168 57.333 -2.165 RESID 52 (Y): CB 38.599 38.599 39.109 -0.511 RESID 52 (Y): H 8.231 8.231 8.486 -0.255 RESID 53 (S): N 123.803 123.803 116.029 7.774 RESID 53 (S): HA 5.429 5.429 5.480 -0.051 RESID 53 (S): CA 53.508 53.508 57.357 -3.849 RESID 53 (S): CB 61.674 61.674 65.734 -4.059 RESID 53 (S): H 8.008 8.008 8.674 -0.666 RESID 54 (A): N 125.516 125.516 124.610 0.906 RESID 54 (A): HA 4.289 4.289 4.775 -0.486 RESID 54 (A): CA 49.097 49.097 50.858 -1.762 RESID 54 (A): CB 20.259 20.259 22.435 -2.176 RESID 54 (A): H 8.089 8.089 9.065 -0.976 RESID 55 (Q): N 118.838 118.838 120.332 -1.494 RESID 55 (Q): HA 4.975 4.975 5.330 -0.355 RESID 55 (Q): CA 52.306 52.306 53.552 -1.246 RESID 55 (Q): CB 26.138 26.138 31.914 -5.776 RESID 55 (Q): H 8.100 8.100 8.612 -0.512 RESID 56 (I): N 124.748 124.748 127.620 -2.872 RESID 56 (I): HA 4.246 4.246 4.178 0.068 RESID 56 (I): CA 57.529 57.529 60.164 -2.635 RESID 56 (I): CB 34.915 34.915 35.055 -0.140 RESID 56 (I): H 8.910 8.910 8.582 0.328 RESID 57 (R): N 127.183 127.183 123.869 3.314 RESID 57 (R): HA 4.777 4.777 4.654 0.123 RESID 57 (R): CA 52.455 52.455 54.624 -2.169 RESID 57 (R): CB 28.839 28.839 30.115 -1.276 RESID 57 (R): H 8.979 8.979 7.818 1.161 RESID 58 (T): N 109.995 109.995 109.494 0.501 RESID 58 (T): HA 4.529 4.529 4.582 -0.053 RESID 58 (T): CA 57.124 57.124 59.689 -2.565 RESID 58 (T): CB 68.143 68.143 71.911 -3.768 RESID 58 (T): H 7.150 7.150 7.458 -0.308 RESID 59 (A): N 123.143 123.143 124.702 -1.559 RESID 59 (A): HA 4.167 4.167 4.267 -0.100 RESID 59 (A): CA 52.603 52.603 54.227 -1.624 RESID 59 (A): CB 16.910 16.910 19.157 -2.247 RESID 59 (A): H 8.531 8.531 8.595 -0.064 RESID 60 (T): N 105.988 105.988 105.616 0.372 RESID 60 (T): HA 5.471 5.471 4.812 0.659 RESID 60 (T): CA 56.904 56.904 60.623 -3.719 RESID 60 (T): CB 69.111 69.111 72.269 -3.158 RESID 60 (T): H 7.521 7.521 7.183 0.338 RESID 61 (M): N 124.706 124.706 119.723 4.983 RESID 61 (M): HA 4.641 4.641 4.943 -0.302 RESID 61 (M): CA 52.883 52.883 54.785 -1.902 RESID 61 (M): CB 32.345 32.345 37.397 -5.052 RESID 61 (M): H 8.758 8.758 9.302 -0.544 RESID 62 (S): N 117.004 117.004 115.153 1.851 RESID 62 (S): HA 5.551 5.551 5.136 0.415 RESID 62 (S): CA 54.255 54.255 57.794 -3.539 RESID 62 (S): CB 64.130 64.130 65.253 -1.123 RESID 62 (S): H 8.164 8.164 8.547 -0.383 RESID 63 (C): N 120.270 120.270 118.955 1.315 RESID 63 (C): HA 5.075 5.075 5.349 -0.274 RESID 63 (C): CA 54.676 54.676 57.396 -2.720 RESID 63 (C): CB 28.679 28.679 32.466 -3.787 RESID 63 (C): H 8.537 8.537 8.469 0.068 RESID 64 (C): N 120.868 120.868 118.478 2.390 RESID 64 (C): HA 5.918 5.918 5.399 0.519 RESID 64 (C): CA 53.204 53.204 55.755 -2.551 RESID 64 (C): CB 30.216 30.216 31.696 -1.480 RESID 64 (C): H 9.307 9.307 8.843 0.464 RESID 65 (T): N 109.830 109.830 112.552 -2.722 RESID 65 (T): HA 5.426 5.426 4.828 0.598 RESID 65 (T): CA 58.465 58.465 60.742 -2.277 RESID 65 (T): CB 69.665 69.665 70.651 -0.986 RESID 65 (T): H 8.447 8.447 8.077 0.370 RESID 66 (N): N 114.459 114.459 119.014 -4.555 RESID 66 (N): HA 4.656 4.656 4.436 0.220 RESID 66 (N): CA 49.879 49.879 53.118 -3.239 RESID 66 (N): CB 36.267 36.267 38.959 -2.692 RESID 66 (N): H 9.300 9.300 8.303 0.997 RESID 67 (G): N 103.647 103.647 107.561 -3.914 RESID 67 (G): CA 43.796 43.796 44.781 -0.985 RESID 67 (G): H 8.237 8.237 8.636 -0.399 RESID 69 (A): N 121.911 121.911 124.101 -2.190 RESID 69 (A): HA 4.244 4.244 4.736 -0.492 RESID 69 (A): CA 49.758 49.758 51.896 -2.138 RESID 69 (A): CB 17.376 17.376 21.540 -4.164 RESID 69 (A): H 7.677 7.677 7.923 -0.246 RESID 70 (F): N 114.118 114.118 118.952 -4.834 RESID 70 (F): HA 4.965 4.965 4.907 0.058 RESID 70 (F): CA 53.129 53.129 59.056 -5.927 RESID 70 (F): CB 37.917 37.917 41.762 -3.845 RESID 70 (F): H 8.549 8.549 8.600 -0.051 RESID 71 (F): N 110.252 110.252 112.730 -2.478 RESID 71 (F): HA 4.247 4.247 4.692 -0.445 RESID 71 (F): CA 54.475 54.475 55.620 -1.145 RESID 71 (F): CB 38.123 38.123 41.436 -3.313 RESID 71 (F): H 6.617 6.617 6.894 -0.277 RESID 72 (M): N 118.637 118.637 118.218 0.419 RESID 72 (M): HA 4.800 4.800 4.636 0.164 RESID 72 (M): CA 53.108 53.108 55.174 -2.066 RESID 72 (M): CB 35.826 35.826 36.910 -1.084 RESID 72 (M): H 8.162 8.162 8.302 -0.140 RESID 73 (T): N 117.278 117.278 117.373 -0.095 RESID 73 (T): HA 5.018 5.018 5.002 0.017 RESID 73 (T): CA 58.316 58.316 61.173 -2.857 RESID 73 (T): CB 69.118 69.118 71.149 -2.031 RESID 73 (T): H 9.220 9.220 8.242 0.978 RESID 74 (C): N 124.101 124.101 125.525 -1.424 RESID 74 (C): HA 5.076 5.076 5.210 -0.134 RESID 74 (C): CA 54.219 54.219 58.041 -3.822 RESID 74 (C): CB 27.012 27.012 28.901 -1.889 RESID 74 (C): H 8.958 8.958 8.208 0.750 RESID 75 (A): N 132.901 132.901 129.388 3.513 RESID 75 (A): HA 4.975 4.975 5.101 -0.126 RESID 75 (A): CA 47.826 47.826 50.212 -2.386 RESID 75 (A): CB 18.111 18.111 22.519 -4.408 RESID 75 (A): H 8.834 8.834 8.133 0.701 RESID 76 (G): N 110.691 110.691 108.809 1.882 RESID 76 (G): CA 41.784 41.784 44.694 -2.910 RESID 76 (G): H 8.265 8.265 7.476 0.789 RESID 77 (S): N 115.145 115.145 113.947 1.198 RESID 77 (S): HA 4.980 4.980 4.768 0.212 RESID 77 (S): CA 54.022 54.022 57.414 -3.392 RESID 77 (S): CB 62.987 62.987 66.882 -3.895 RESID 77 (S): H 8.723 8.723 8.283 0.440 RESID 78 (V): N 124.775 124.775 118.812 5.963 RESID 78 (V): HA 4.634 4.634 4.941 -0.307 RESID 78 (V): CA 58.437 58.437 60.432 -1.995 RESID 78 (V): CB 32.177 32.177 35.234 -3.057 RESID 78 (V): H 8.963 8.963 8.767 0.196 RESID 79 (S): N 118.951 118.951 117.469 1.482 RESID 79 (S): HA 5.619 5.619 5.209 0.410 RESID 79 (S): CA 53.011 53.011 57.084 -4.073 RESID 79 (S): CB 64.197 64.197 65.563 -1.366 RESID 79 (S): H 8.661 8.661 8.660 0.001 RESID 80 (S): N 114.750 114.750 117.026 -2.276 RESID 80 (S): HA 4.439 4.439 5.050 -0.611 RESID 80 (S): CA 56.198 56.198 58.106 -1.908 RESID 80 (S): CB 63.490 63.490 66.324 -2.834 RESID 80 (S): H 8.563 8.563 8.820 -0.257 RESID 81 (I): N 120.003 120.003 122.664 -2.661 RESID 81 (I): HA 4.576 4.576 4.449 0.127 RESID 81 (I): CA 57.951 57.951 58.891 -0.940 RESID 81 (I): CB 36.011 36.011 36.848 -0.837 RESID 81 (I): H 8.366 8.366 8.951 -0.585 RESID 82 (S): N 119.139 119.139 116.807 2.332 RESID 82 (S): HA 4.158 4.158 4.370 -0.212 RESID 82 (S): CA 56.910 56.910 58.064 -1.154 RESID 82 (S): CB 62.055 62.055 64.241 -2.186 RESID 82 (S): H 8.204 8.204 7.960 0.244 RESID 83 (E): N 118.350 118.350 119.806 -1.456 RESID 83 (E): HA 4.133 4.133 4.270 -0.137 RESID 83 (E): CA 53.267 53.267 56.380 -3.113 RESID 83 (E): CB 27.763 27.763 30.079 -2.316 RESID 83 (E): H 8.381 8.381 8.421 -0.040 RESID 84 (A): N 121.665 121.665 122.320 -0.655 RESID 84 (A): HA 3.542 3.542 4.041 -0.499 RESID 84 (A): CA 50.621 50.621 53.407 -2.786 RESID 84 (A): CB 16.540 16.540 18.824 -2.284 RESID 84 (A): H 8.482 8.482 8.253 0.229 RESID 85 (G): N 108.356 108.356 109.301 -0.945 RESID 85 (G): CA 42.955 42.955 45.200 -2.245 RESID 85 (G): H 8.078 8.078 8.616 -0.538 RESID 86 (K): N 121.491 121.491 120.511 0.980 RESID 86 (K): HA 4.638 4.638 4.521 0.117 RESID 86 (K): CA 51.073 51.073 55.460 -4.387 RESID 86 (K): CB 29.750 29.750 33.200 -3.450 RESID 86 (K): H 8.225 8.225 7.937 0.288 RESID 87 (R): N 121.874 121.874 116.446 5.428 RESID 87 (R): HA 5.673 5.673 5.108 0.565 RESID 87 (R): CA 52.139 52.139 55.318 -3.179 RESID 87 (R): CB 32.163 32.163 35.031 -2.868 RESID 87 (R): H 9.979 9.979 9.005 0.974 RESID 88 (L): N 125.264 125.264 122.870 2.394 RESID 88 (L): HA 4.562 4.562 4.947 -0.385 RESID 88 (L): CA 50.284 50.284 55.064 -4.780 RESID 88 (L): CB 42.309 42.309 45.661 -3.352 RESID 88 (L): H 8.756 8.756 8.711 0.045 RESID 89 (H): N 125.453 125.453 127.085 -1.632 RESID 89 (H): HA 5.188 5.188 5.318 -0.130 RESID 89 (H): CA 51.389 51.389 54.400 -3.011 RESID 89 (H): CB 27.731 27.731 33.089 -5.358 RESID 89 (H): H 8.910 8.910 9.245 -0.335 RESID 90 (I): N 126.486 126.486 127.478 -0.992 RESID 90 (I): HA 5.020 5.020 4.729 0.291 RESID 90 (I): CA 55.642 55.642 59.256 -3.614 RESID 90 (I): CB 38.696 38.696 41.171 -2.475 RESID 90 (I): H 8.689 8.689 8.761 -0.072 RESID 91 (T): N 123.200 123.200 122.338 0.862 RESID 91 (T): HA 5.017 5.017 4.961 0.056 RESID 91 (T): CA 58.555 58.555 61.343 -2.788 RESID 91 (T): CB 68.702 68.702 70.467 -1.765 RESID 91 (T): H 8.636 8.636 8.238 0.398 RESID 92 (V): N 127.071 127.071 122.876 4.195 RESID 92 (V): HA 5.018 5.018 5.033 -0.015 RESID 92 (V): CA 57.969 57.969 60.785 -2.816 RESID 92 (V): CB 31.323 31.323 34.183 -2.860 RESID 92 (V): H 9.162 9.162 9.001 0.161 RESID 93 (I): N 127.095 127.095 122.449 4.646 RESID 93 (I): HA 4.461 4.461 5.105 -0.644 RESID 93 (I): CA 57.972 57.972 59.744 -1.772 RESID 93 (I): CB 38.929 38.929 42.553 -3.624 RESID 93 (I): H 9.313 9.313 9.107 0.206 RESID 94 (G): N 111.893 111.893 109.431 2.462 RESID 94 (G): CA 41.781 41.781 44.416 -2.635 RESID 94 (G): H 8.577 8.577 8.564 0.013 RESID 95 (Y): N 123.099 123.099 119.623 3.476 RESID 95 (Y): HA 5.399 5.399 5.431 -0.032 RESID 95 (Y): CA 54.052 54.052 56.705 -2.653 RESID 95 (Y): CB 41.285 41.285 43.680 -2.395 RESID 95 (Y): H 9.640 9.640 9.222 0.418 RESID 96 (I): N 116.705 116.705 119.803 -3.098 RESID 96 (I): HA 4.208 4.208 4.575 -0.367 RESID 96 (I): CA 58.977 58.977 60.227 -1.250 RESID 96 (I): CB 37.245 37.245 41.964 -4.719 RESID 96 (I): H 8.270 8.270 9.000 -0.730 RESID 97 (D): N 130.442 130.442 127.539 2.903 RESID 97 (D): HA 4.165 4.165 4.134 0.031 RESID 97 (D): CA 53.736 53.736 57.169 -3.433 RESID 97 (D): CB 36.870 36.870 40.282 -3.412 RESID 97 (D): H 9.849 9.849 8.650 1.199 RESID 98 (D): N 114.957 114.957 121.102 -6.145 RESID 98 (D): HA 4.694 4.694 4.791 -0.097 RESID 98 (D): CB 36.266 36.266 42.223 -5.957 RESID 98 (D): H 8.355 8.355 8.127 0.228 RESID 99 (K): N 121.680 121.680 119.849 1.831 RESID 99 (K): HA 4.590 4.590 4.677 -0.087 RESID 99 (K): CA 52.354 52.354 55.181 -2.826 RESID 99 (K): CB 30.958 30.958 36.774 -5.816 RESID 99 (K): H 8.049 8.049 8.396 -0.347 RESID 100 (E): N 127.574 127.574 122.910 4.664 RESID 100 (E): HA 3.804 3.804 3.594 0.210 RESID 100 (E): CA 54.562 54.562 57.825 -3.263 RESID 100 (E): CB 26.808 26.808 29.760 -2.952 RESID 100 (E): H 8.839 8.839 8.682 0.157 RESID 101 (V): N 120.606 120.606 119.004 1.602 RESID 101 (V): HA 4.534 4.534 4.431 0.103 RESID 101 (V): CA 58.379 58.379 61.965 -3.586 RESID 101 (V): CB 31.223 31.223 33.886 -2.663 RESID 101 (V): H 8.997 8.997 8.595 0.402 RESID 102 (N): N 118.568 118.568 120.271 -1.703 RESID 102 (N): HA 4.782 4.782 4.868 -0.086 RESID 102 (N): CA 50.154 50.154 52.578 -2.424 RESID 102 (N): CB 38.848 38.848 41.357 -2.509 RESID 102 (N): H 7.598 7.598 8.032 -0.434 RESID 103 (R): N 120.366 120.366 120.498 -0.132 RESID 103 (R): HA 5.051 5.051 5.410 -0.359 RESID 103 (R): CA 52.900 52.900 55.215 -2.315 RESID 103 (R): CB 31.710 31.710 32.444 -0.734 RESID 103 (R): H 8.155 8.155 8.406 -0.251 RESID 104 (L): N 128.859 128.859 118.503 10.356 RESID 104 (L): HA 4.553 4.553 5.017 -0.464 RESID 104 (L): CA 51.272 51.272 53.688 -2.416 RESID 104 (L): CB 43.549 43.549 46.096 -2.547 RESID 104 (L): H 9.271 9.271 8.955 0.316 RESID 105 (E): N 125.663 125.663 118.754 6.909 RESID 105 (E): HA 5.179 5.179 5.258 -0.079 RESID 105 (E): CA 51.966 51.966 54.804 -2.838 RESID 105 (E): CB 29.358 29.358 33.004 -3.646 RESID 105 (E): H 8.346 8.346 8.425 -0.079 RESID 106 (K): N 123.659 123.659 120.894 2.765 RESID 106 (K): HA 4.281 4.281 4.404 -0.123 RESID 106 (K): CA 51.118 51.118 55.033 -3.915 RESID 106 (K): CB 34.761 34.761 36.689 -1.928 RESID 106 (K): H 8.526 8.526 8.627 -0.101 RESID 107 (E): N 121.917 121.917 120.392 1.525 RESID 107 (E): HA 4.949 4.949 5.054 -0.105 RESID 107 (E): CA 51.404 51.404 54.759 -3.355 RESID 107 (E): CB 29.906 29.906 32.633 -2.727 RESID 107 (E): H 7.773 7.773 7.912 -0.139 RESID 108 (Y): N 124.981 124.981 121.325 3.656 RESID 108 (Y): HA 4.720 4.720 4.766 -0.046 RESID 108 (Y): CA 54.188 54.188 57.060 -2.872 RESID 108 (Y): CB 39.101 39.101 42.324 -3.223 RESID 108 (Y): H 9.031 9.031 8.914 0.117 RESID 109 (I): N 121.680 121.680 121.667 0.013 RESID 109 (I): HA 5.471 5.471 4.656 0.815 RESID 109 (I): CA 56.592 56.592 60.008 -3.416 RESID 109 (I): CB 38.728 38.728 41.707 -2.979 RESID 109 (I): H 8.475 8.475 8.416 0.059 RESID 110 (T): N 117.537 117.537 118.426 -0.889 RESID 110 (T): HA 4.521 4.521 4.478 0.043 RESID 110 (T): CA 59.337 59.337 61.931 -2.594 RESID 110 (T): CB 67.143 67.143 70.035 -2.892 RESID 110 (T): H 9.180 9.180 8.238 0.942 RESID 111 (D): N 122.428 122.428 125.758 -3.330 RESID 111 (D): HA 4.721 4.721 4.725 -0.004 RESID 111 (D): CA 50.135 50.135 54.000 -3.865 RESID 111 (D): CB 39.613 39.613 40.708 -1.095 RESID 111 (D): H 9.342 9.342 8.670 0.672 RESID 112 (G): N 110.714 110.714 107.624 3.090 RESID 112 (G): CA 43.084 43.084 45.195 -2.111 RESID 112 (G): H 8.333 8.333 8.614 -0.281 RESID 113 (N): N 119.462 119.462 118.797 0.665 RESID 113 (N): HA 4.926 4.926 4.829 0.097 RESID 113 (N): CA 49.373 49.373 53.303 -3.930 RESID 113 (N): CB 37.377 37.377 38.889 -1.512 RESID 113 (N): H 8.210 8.210 8.068 0.142 RESID 114 (T): N 117.962 117.962 115.758 2.204 RESID 114 (T): HA 4.136 4.136 4.395 -0.259 RESID 114 (T): CA 62.066 62.066 61.460 0.606 RESID 114 (T): CB 66.489 66.489 70.102 -3.613 RESID 114 (T): H 8.436 8.436 8.188 0.248 RESID 115 (L): N 132.998 132.998 129.320 3.678 RESID 115 (L): HA 4.607 4.607 4.355 0.252 RESID 115 (L): CA 52.335 52.335 55.473 -3.138 RESID 115 (L): CB 41.546 41.546 41.938 -0.391 RESID 115 (L): H 8.789 8.789 8.259 0.530 RESID 116 (I): N 126.586 126.586 123.795 2.791 RESID 116 (I): HA 4.784 4.784 4.682 0.102 RESID 116 (I): CA 58.270 58.270 60.063 -1.794 RESID 116 (I): CB 37.909 37.909 42.505 -4.596 RESID 116 (I): H 8.637 8.637 8.200 0.437 RESID 117 (E): N 127.084 127.084 122.962 4.122 RESID 117 (E): HA 4.830 4.830 4.752 0.078 RESID 117 (E): CA 51.847 51.847 54.754 -2.907 RESID 117 (E): CB 32.299 32.299 34.449 -2.150 RESID 117 (E): H 8.933 8.933 8.464 0.469 RESID 118 (T): N 110.826 110.826 112.024 -1.198 RESID 118 (T): HA 5.190 5.190 4.501 0.689 RESID 118 (T): CA 57.036 57.036 60.459 -3.423 RESID 118 (T): CB 69.888 69.888 70.534 -0.646 RESID 118 (T): H 8.664 8.664 8.423 0.241 RESID 119 (F): N 115.915 115.915 116.480 -0.565 RESID 119 (F): HA 4.999 4.999 4.892 0.107 RESID 119 (F): CA 53.804 53.804 57.183 -3.379 RESID 119 (F): CB 39.787 39.787 41.593 -1.806 RESID 119 (F): H 8.087 8.087 7.877 0.210 RESID 120 (S): N 114.953 114.953 115.253 -0.300 RESID 120 (S): HA 5.383 5.383 5.259 0.124 RESID 120 (S): CA 55.192 55.192 58.138 -2.946 RESID 120 (S): CB 62.113 62.113 65.793 -3.679 RESID 120 (S): H 8.627 8.627 8.481 0.146 RESID 121 (V): N 124.122 124.122 124.318 -0.196 RESID 121 (V): HA 4.349 4.349 4.398 -0.049 RESID 121 (V): CA 59.005 59.005 62.262 -3.257 RESID 121 (V): CB 34.127 34.127 34.462 -0.335 RESID 121 (V): H 8.866 8.866 8.776 0.090 RESID 122 (S): N 119.703 119.703 121.377 -1.674 RESID 122 (S): HA 5.598 5.598 5.306 0.292 RESID 122 (S): CA 53.065 53.065 56.801 -3.736 RESID 122 (S): CB 63.442 63.442 65.430 -1.988 RESID 122 (S): H 8.334 8.334 8.596 -0.262 RESID 123 (T): N 113.276 113.276 115.628 -2.352 RESID 123 (T): HA 4.093 4.093 4.468 -0.375 RESID 123 (T): CA 60.143 60.143 61.896 -1.753 RESID 123 (T): CB 64.437 64.437 68.115 -3.678 RESID 123 (T): H 8.898 8.898 9.029 -0.131 RESID 124 (K): N 119.191 119.191 120.477 -1.286 RESID 124 (K): HA 4.324 4.324 4.444 -0.120 RESID 124 (K): CA 53.486 53.486 56.897 -3.411 RESID 124 (K): CB 32.376 32.376 34.836 -2.460 RESID 124 (K): H 7.569 7.569 7.448 0.121 RESID 125 (E): N 124.243 124.243 125.068 -0.825 RESID 125 (E): HA 4.255 4.255 4.763 -0.508 RESID 125 (E): CA 53.830 53.830 55.428 -1.598 RESID 125 (E): CB 27.674 27.674 30.281 -2.607 RESID 125 (E): H 8.359 8.359 8.520 -0.161 N HA C CA CB H RESID 3 (S): -1.054 -0.074 ----- -3.310 -2.751 -0.161 RESID 4 (D): 0.039 -0.201 ----- -1.697 -2.434 0.170 RESID 5 (F): -5.273 -0.393 ----- -3.076 -2.993 -0.707 RESID 6 (Q): -2.186 -0.288 ----- -2.380 -3.620 -0.170 RESID 7 (T): 0.056 0.495 ----- -3.611 -1.664 0.264 RESID 8 (G): 2.693 ----- ----- -2.206 ----- 0.962 RESID 9 (I): -0.470 -0.681 ----- -1.472 -5.864 0.767 RESID 10 (H): 8.857 -0.205 ----- -1.195 -2.284 -0.144 RESID 11 (K): 1.807 0.021 ----- -2.231 -1.194 0.529 RESID 12 (I): 2.344 0.154 ----- -2.675 -2.536 -0.523 RESID 13 (V): 2.709 0.018 ----- -2.978 -2.573 0.188 RESID 14 (I): 0.536 -0.084 ----- -2.200 -4.070 0.158 RESID 15 (Q): 6.046 0.600 ----- -3.522 -3.910 0.387 RESID 16 (Q): 1.419 0.568 ----- -3.985 -2.437 0.655 RESID 17 (S): -1.311 -0.263 ----- -3.513 -3.127 0.157 RESID 18 (G): -0.725 ----- ----- -2.902 ----- 0.456 RESID 19 (D): 3.738 0.416 ----- -3.819 -2.291 1.395 RESID 20 (T): -3.294 -0.339 ----- -0.218 -4.191 -0.187 RESID 21 (D): -2.860 -0.121 ----- -3.179 -3.296 0.179 RESID 22 (S): -0.148 -0.384 ----- -0.845 -2.394 -0.316 RESID 23 (F): -0.290 -0.554 ----- -1.501 0.168 -0.231 RESID 24 (E): -1.337 0.234 ----- -2.491 -4.167 0.270 RESID 25 (V): 5.559 0.224 ----- -1.958 -2.722 1.373 RESID 26 (S): 0.260 0.117 ----- -2.910 -1.696 0.755 RESID 27 (V): -6.792 0.719 ----- -3.815 0.255 -0.559 RESID 28 (S): -3.311 0.674 ----- -4.054 -1.790 -0.026 RESID 29 (I): 1.270 0.845 ----- -3.308 -0.936 0.958 RESID 30 (G): -0.743 ----- ----- -1.703 ----- 0.256 RESID 31 (G): 3.242 ----- ----- -2.027 ----- 1.852 RESID 32 (A): 1.624 -0.356 ----- -1.334 -1.589 -0.454 RESID 33 (D): 3.444 -1.372 ----- -3.887 -3.208 0.519 RESID 34 (K): -4.243 0.109 ----- -1.602 -2.446 -1.306 RESID 35 (G): 2.400 ----- ----- -1.784 ----- 0.559 RESID 36 (G): 0.570 ----- ----- -1.943 ----- -0.665 RESID 37 (P): ----- 0.217 ----- -2.862 -3.086 ----- RESID 38 (A): 5.362 -0.453 ----- -2.290 -5.759 -0.331 RESID 39 (K): -3.199 -0.068 ----- -1.270 -0.919 -0.670 RESID 40 (L): -5.985 0.460 ----- -4.404 -1.411 -0.536 RESID 41 (Y): 0.593 0.002 ----- -3.221 -2.370 0.303 RESID 42 (N): -1.860 -0.023 ----- -3.694 -3.933 -0.505 RESID 43 (D): -2.789 -0.399 ----- -2.265 -3.035 -0.170 RESID 44 (K): 0.345 0.145 ----- -3.648 -2.345 -0.095 RESID 45 (G): 0.554 ----- ----- -2.434 ----- -0.133 RESID 46 (E): 1.728 -0.543 ----- -2.253 -5.147 -0.103 RESID 47 (Y): 3.611 -0.079 ----- -3.419 -3.169 -0.074 RESID 48 (I): 6.335 -0.124 ----- -2.626 -2.958 0.225 RESID 49 (G): -2.746 ----- ----- -3.748 ----- -2.254 RESID 50 (D): 0.800 -0.027 ----- -3.109 -4.874 -0.438 RESID 51 (S): -0.706 -0.583 ----- -2.231 -4.210 0.208 RESID 52 (Y): 1.742 -0.092 ----- -2.165 -0.511 -0.255 RESID 53 (S): 7.774 -0.051 ----- -3.849 -4.059 -0.666 RESID 54 (A): 0.906 -0.486 ----- -1.762 -2.176 -0.976 RESID 55 (Q): -1.494 -0.355 ----- -1.246 -5.776 -0.512 RESID 56 (I): -2.872 0.068 ----- -2.635 -0.140 0.328 RESID 57 (R): 3.314 0.123 ----- -2.169 -1.276 1.161 RESID 58 (T): 0.501 -0.053 ----- -2.565 -3.768 -0.308 RESID 59 (A): -1.559 -0.100 ----- -1.624 -2.247 -0.064 RESID 60 (T): 0.372 0.659 ----- -3.719 -3.158 0.338 RESID 61 (M): 4.983 -0.302 ----- -1.902 -5.052 -0.544 RESID 62 (S): 1.851 0.415 ----- -3.539 -1.123 -0.383 RESID 63 (C): 1.315 -0.274 ----- -2.720 -3.787 0.068 RESID 64 (C): 2.390 0.519 ----- -2.551 -1.480 0.464 RESID 65 (T): -2.722 0.598 ----- -2.277 -0.986 0.370 RESID 66 (N): -4.555 0.220 ----- -3.239 -2.692 0.997 RESID 67 (G): -3.914 ----- ----- -0.985 ----- -0.399 RESID 69 (A): -2.190 -0.492 ----- -2.138 -4.164 -0.246 RESID 70 (F): -4.834 0.058 ----- -5.927 -3.845 -0.051 RESID 71 (F): -2.478 -0.445 ----- -1.145 -3.313 -0.277 RESID 72 (M): 0.419 0.164 ----- -2.066 -1.084 -0.140 RESID 73 (T): -0.095 0.017 ----- -2.857 -2.031 0.978 RESID 74 (C): -1.424 -0.134 ----- -3.822 -1.889 0.750 RESID 75 (A): 3.513 -0.126 ----- -2.386 -4.408 0.701 RESID 76 (G): 1.882 ----- ----- -2.910 ----- 0.789 RESID 77 (S): 1.198 0.212 ----- -3.392 -3.895 0.440 RESID 78 (V): 5.963 -0.307 ----- -1.995 -3.057 0.196 RESID 79 (S): 1.482 0.410 ----- -4.073 -1.366 0.001 RESID 80 (S): -2.276 -0.611 ----- -1.908 -2.834 -0.257 RESID 81 (I): -2.661 0.127 ----- -0.940 -0.837 -0.585 RESID 82 (S): 2.332 -0.212 ----- -1.154 -2.186 0.244 RESID 83 (E): -1.456 -0.137 ----- -3.113 -2.316 -0.040 RESID 84 (A): -0.655 -0.499 ----- -2.786 -2.284 0.229 RESID 85 (G): -0.945 ----- ----- -2.245 ----- -0.538 RESID 86 (K): 0.980 0.117 ----- -4.387 -3.450 0.288 RESID 87 (R): 5.428 0.565 ----- -3.179 -2.868 0.974 RESID 88 (L): 2.394 -0.385 ----- -4.780 -3.352 0.045 RESID 89 (H): -1.632 -0.130 ----- -3.011 -5.358 -0.335 RESID 90 (I): -0.992 0.291 ----- -3.614 -2.475 -0.072 RESID 91 (T): 0.862 0.056 ----- -2.788 -1.765 0.398 RESID 92 (V): 4.195 -0.015 ----- -2.816 -2.860 0.161 RESID 93 (I): 4.646 -0.644 ----- -1.772 -3.624 0.206 RESID 94 (G): 2.462 ----- ----- -2.635 ----- 0.013 RESID 95 (Y): 3.476 -0.032 ----- -2.653 -2.395 0.418 RESID 96 (I): -3.098 -0.367 ----- -1.250 -4.719 -0.730 RESID 97 (D): 2.903 0.031 ----- -3.433 -3.412 1.199 RESID 98 (D): -6.145 -0.097 ----- ----- -5.957 0.228 RESID 99 (K): 1.831 -0.087 ----- -2.826 -5.816 -0.347 RESID 100 (E): 4.664 0.210 ----- -3.263 -2.952 0.157 RESID 101 (V): 1.602 0.103 ----- -3.586 -2.663 0.402 RESID 102 (N): -1.703 -0.086 ----- -2.424 -2.509 -0.434 RESID 103 (R): -0.132 -0.359 ----- -2.315 -0.734 -0.251 RESID 104 (L): 10.356 -0.464 ----- -2.416 -2.547 0.316 RESID 105 (E): 6.909 -0.079 ----- -2.838 -3.646 -0.079 RESID 106 (K): 2.765 -0.123 ----- -3.915 -1.928 -0.101 RESID 107 (E): 1.525 -0.105 ----- -3.355 -2.727 -0.139 RESID 108 (Y): 3.656 -0.046 ----- -2.872 -3.223 0.117 RESID 109 (I): 0.013 0.815 ----- -3.416 -2.979 0.059 RESID 110 (T): -0.889 0.043 ----- -2.594 -2.892 0.942 RESID 111 (D): -3.330 -0.004 ----- -3.865 -1.095 0.672 RESID 112 (G): 3.090 ----- ----- -2.111 ----- -0.281 RESID 113 (N): 0.665 0.097 ----- -3.930 -1.512 0.142 RESID 114 (T): 2.204 -0.259 ----- 0.606 -3.613 0.248 RESID 115 (L): 3.678 0.252 ----- -3.138 -0.391 0.530 RESID 116 (I): 2.791 0.102 ----- -1.794 -4.596 0.437 RESID 117 (E): 4.122 0.078 ----- -2.907 -2.150 0.469 RESID 118 (T): -1.198 0.689 ----- -3.423 -0.646 0.241 RESID 119 (F): -0.565 0.107 ----- -3.379 -1.806 0.210 RESID 120 (S): -0.300 0.124 ----- -2.946 -3.679 0.146 RESID 121 (V): -0.196 -0.049 ----- -3.257 -0.335 0.090 RESID 122 (S): -1.674 0.292 ----- -3.736 -1.988 -0.262 RESID 123 (T): -2.352 -0.375 ----- -1.753 -3.678 -0.131 RESID 124 (K): -1.286 -0.120 ----- -3.411 -2.460 0.121 RESID 125 (E): -0.825 -0.508 ----- -1.598 -2.607 -0.161 DATA CS_STAT_INFO N RMS: 3.180 ppm Count: 121 Average Difference: -0.606 +/- 3.134 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 109 Average Difference: 0.028 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.857 ppm Count: 122 Average Difference: 2.685 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 3.081 ppm Count: 110 Average Difference: 2.765 +/- 1.366 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 121 Average Difference: -0.087 +/- 0.560 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.864 -1.166 RESID 2 (A): CB 16.688 16.688 19.632 -2.944 RESID 3 (S): N 113.663 113.663 116.168 -2.505 RESID 3 (S): HA 4.296 4.296 4.983 -0.687 RESID 3 (S): CA 55.573 55.573 57.764 -2.191 RESID 3 (S): CB 60.888 60.888 65.757 -4.869 RESID 3 (S): H 8.301 8.301 8.285 0.016 RESID 4 (D): N 121.532 121.532 121.492 0.040 RESID 4 (D): HA 4.394 4.394 4.616 -0.222 RESID 4 (D): CA 51.748 51.748 54.035 -2.287 RESID 4 (D): CB 38.614 38.614 41.253 -2.639 RESID 4 (D): H 7.874 7.874 8.589 -0.715 RESID 5 (F): N 119.126 119.126 121.545 -2.419 RESID 5 (F): HA 4.535 4.535 4.813 -0.278 RESID 5 (F): CA 54.589 54.589 57.393 -2.804 RESID 5 (F): CB 37.079 37.079 39.577 -2.498 RESID 5 (F): H 7.832 7.832 7.904 -0.072 RESID 6 (Q): N 122.092 122.092 125.081 -2.989 RESID 6 (Q): HA 4.417 4.417 4.731 -0.314 RESID 6 (Q): CA 53.128 53.128 55.812 -2.684 RESID 6 (Q): CB 27.477 27.477 30.571 -3.094 RESID 6 (Q): H 8.447 8.447 8.914 -0.467 RESID 7 (T): N 114.717 114.717 114.492 0.225 RESID 7 (T): HA 5.035 5.035 4.386 0.649 RESID 7 (T): CA 57.906 57.906 61.825 -3.919 RESID 7 (T): CB 68.370 68.370 69.873 -1.503 RESID 7 (T): H 8.145 8.145 8.210 -0.065 RESID 8 (G): N 111.628 111.628 109.770 1.858 RESID 8 (G): CA 43.774 43.774 45.233 -1.459 RESID 8 (G): H 9.234 9.234 8.303 0.931 RESID 9 (I): N 119.585 119.585 123.896 -4.311 RESID 9 (I): HA 3.934 3.934 4.464 -0.530 RESID 9 (I): CA 58.907 58.907 60.365 -1.458 RESID 9 (I): CB 35.738 35.738 39.438 -3.700 RESID 9 (I): H 8.603 8.603 8.112 0.491 RESID 10 (H): N 133.616 133.616 126.127 7.489 RESID 10 (H): HA 5.185 5.185 5.425 -0.240 RESID 10 (H): CA 53.587 53.587 54.409 -0.822 RESID 10 (H): CB 30.817 30.817 33.820 -3.003 RESID 10 (H): H 8.599 8.599 8.825 -0.226 RESID 11 (K): N 122.949 122.949 120.327 2.622 RESID 11 (K): HA 5.236 5.236 4.964 0.272 RESID 11 (K): CA 52.748 52.748 55.490 -2.742 RESID 11 (K): CB 35.137 35.137 36.756 -1.619 RESID 11 (K): H 8.775 8.775 8.880 -0.105 RESID 12 (I): N 125.260 125.260 123.015 2.245 RESID 12 (I): HA 5.273 5.273 4.956 0.317 RESID 12 (I): CA 55.780 55.780 59.526 -3.745 RESID 12 (I): CB 38.767 38.767 41.840 -3.072 RESID 12 (I): H 8.578 8.578 8.962 -0.384 RESID 13 (V): N 126.515 126.515 125.943 0.572 RESID 13 (V): HA 4.795 4.795 4.899 -0.104 RESID 13 (V): CA 58.115 58.115 61.086 -2.971 RESID 13 (V): CB 32.948 32.948 34.894 -1.946 RESID 13 (V): H 9.052 9.052 8.946 0.106 RESID 14 (I): N 125.803 125.803 125.773 0.030 RESID 14 (I): HA 5.008 5.008 5.014 -0.006 RESID 14 (I): CA 57.539 57.539 59.911 -2.372 RESID 14 (I): CB 38.656 38.656 42.258 -3.602 RESID 14 (I): H 8.974 8.974 8.591 0.383 RESID 15 (Q): N 125.773 125.773 122.328 3.445 RESID 15 (Q): HA 5.433 5.433 4.820 0.613 RESID 15 (Q): CA 51.002 51.002 54.326 -3.324 RESID 15 (Q): CB 29.637 29.637 33.676 -4.039 RESID 15 (Q): H 9.244 9.244 8.951 0.293 RESID 16 (Q): N 119.832 119.832 118.600 1.232 RESID 16 (Q): HA 5.741 5.741 5.507 0.234 RESID 16 (Q): CA 50.572 50.572 54.234 -3.662 RESID 16 (Q): CB 30.039 30.039 32.507 -2.467 RESID 16 (Q): H 8.964 8.964 8.562 0.402 RESID 17 (S): N 115.201 115.201 116.096 -0.895 RESID 17 (S): HA 4.526 4.526 4.885 -0.359 RESID 17 (S): CA 54.831 54.831 56.779 -1.948 RESID 17 (S): CB 62.930 62.930 65.132 -2.201 RESID 17 (S): H 8.770 8.770 8.949 -0.179 RESID 18 (G): N 109.321 109.321 110.124 -0.803 RESID 18 (G): CA 41.737 41.737 44.978 -3.241 RESID 18 (G): H 8.798 8.798 8.435 0.363 RESID 19 (D): N 128.121 128.121 123.304 4.817 RESID 19 (D): HA 5.071 5.071 4.727 0.344 RESID 19 (D): CA 51.251 51.251 54.768 -3.517 RESID 19 (D): CB 37.872 37.872 39.980 -2.108 RESID 19 (D): H 9.708 9.708 8.472 1.236 RESID 20 (T): N 111.610 111.610 116.000 -4.390 RESID 20 (T): HA 3.615 3.615 4.277 -0.662 RESID 20 (T): CA 63.331 63.331 63.534 -0.203 RESID 20 (T): CB 64.873 64.873 68.764 -3.891 RESID 20 (T): H 8.136 8.136 7.852 0.284 RESID 21 (D): N 118.304 118.304 120.286 -1.982 RESID 21 (D): HA 4.639 4.639 4.537 0.102 RESID 21 (D): CA 52.945 52.945 56.384 -3.439 RESID 21 (D): CB 37.785 37.785 40.485 -2.700 RESID 21 (D): H 8.566 8.566 8.667 -0.101 RESID 22 (S): N 114.253 114.253 112.669 1.584 RESID 22 (S): HA 4.384 4.384 4.665 -0.281 RESID 22 (S): CA 57.170 57.170 57.867 -0.697 RESID 22 (S): CB 61.441 61.441 65.072 -3.631 RESID 22 (S): H 8.076 8.076 8.107 -0.031 RESID 23 (F): N 119.853 119.853 120.783 -0.930 RESID 23 (F): HA 5.010 5.010 5.020 -0.010 RESID 23 (F): CA 53.272 53.272 56.608 -3.336 RESID 23 (F): CB 42.021 42.021 41.164 0.857 RESID 23 (F): H 7.611 7.611 7.611 -0.000 RESID 24 (E): N 119.255 119.255 125.355 -6.100 RESID 24 (E): HA 4.571 4.571 4.434 0.137 RESID 24 (E): CA 52.642 52.642 56.271 -3.629 RESID 24 (E): CB 28.881 28.881 30.157 -1.276 RESID 24 (E): H 8.958 8.958 8.364 0.594 RESID 25 (V): N 130.637 130.637 125.741 4.896 RESID 25 (V): HA 4.859 4.859 4.834 0.025 RESID 25 (V): CA 58.548 58.548 60.787 -2.239 RESID 25 (V): CB 30.439 30.439 33.090 -2.651 RESID 25 (V): H 9.678 9.678 8.696 0.982 RESID 26 (S): N 122.555 122.555 122.141 0.414 RESID 26 (S): HA 5.289 5.289 5.651 -0.362 RESID 26 (S): CA 54.088 54.088 56.370 -2.282 RESID 26 (S): CB 62.476 62.476 65.857 -3.381 RESID 26 (S): H 8.883 8.883 8.232 0.651 RESID 27 (V): N 113.682 113.682 115.850 -2.168 RESID 27 (V): HA 5.269 5.269 4.755 0.514 RESID 27 (V): CA 56.005 56.005 59.180 -3.175 RESID 27 (V): CB 34.158 34.158 34.859 -0.701 RESID 27 (V): H 8.493 8.493 9.186 -0.693 RESID 28 (S): N 116.852 116.852 119.404 -2.552 RESID 28 (S): HA 5.410 5.410 4.602 0.808 RESID 28 (S): CA 54.633 54.633 59.331 -4.698 RESID 28 (S): CB 62.095 62.095 63.815 -1.720 RESID 28 (S): H 8.709 8.709 8.516 0.193 RESID 29 (I): N 128.765 128.765 125.579 3.186 RESID 29 (I): HA 5.224 5.224 4.608 0.616 RESID 29 (I): CA 57.247 57.247 60.123 -2.876 RESID 29 (I): CB 39.144 39.144 40.897 -1.753 RESID 29 (I): H 9.631 9.631 8.690 0.941 RESID 30 (G): N 112.478 112.478 112.771 -0.293 RESID 30 (G): CA 42.140 42.140 45.384 -3.244 RESID 30 (G): H 8.095 8.095 7.850 0.245 RESID 31 (G): N 108.502 108.502 104.758 3.744 RESID 31 (G): CA 43.201 43.201 45.167 -1.966 RESID 31 (G): H 9.755 9.755 7.869 1.886 RESID 32 (A): N 122.020 122.020 120.548 1.472 RESID 32 (A): HA 4.967 4.967 5.378 -0.411 RESID 32 (A): CA 48.540 48.540 49.968 -1.428 RESID 32 (A): CB 21.078 21.078 22.956 -1.879 RESID 32 (A): H 7.338 7.338 7.483 -0.145 RESID 33 (D): N 121.217 121.217 119.203 2.014 RESID 33 (D): HA 3.680 3.680 4.656 -0.976 RESID 33 (D): CA 49.520 49.520 52.318 -2.798 RESID 33 (D): CB 40.840 40.840 43.727 -2.887 RESID 33 (D): H 8.945 8.945 8.770 0.175 RESID 34 (K): N 117.693 117.693 119.597 -1.904 RESID 34 (K): HA 4.017 4.017 4.365 -0.348 RESID 34 (K): CA 56.700 56.700 56.517 0.183 RESID 34 (K): CB 29.772 29.772 30.999 -1.227 RESID 34 (K): H 8.200 8.200 8.212 -0.012 RESID 35 (G): N 106.697 106.697 109.997 -3.300 RESID 35 (G): CA 42.719 42.719 44.795 -2.076 RESID 35 (G): H 8.653 8.653 8.305 0.348 RESID 36 (G): N 110.824 110.824 109.264 1.560 RESID 36 (G): CA 41.099 41.099 45.356 -4.258 RESID 36 (G): H 7.601 7.601 8.598 -0.997 RESID 37 (P): HA 4.571 4.571 4.831 -0.260 RESID 37 (P): CA 60.012 60.012 61.996 -1.984 RESID 37 (P): CB 29.470 29.470 32.859 -3.389 RESID 38 (A): N 127.841 127.841 127.106 0.735 RESID 38 (A): HA 4.127 4.127 4.326 -0.199 RESID 38 (A): CA 48.117 48.117 50.885 -2.768 RESID 38 (A): CB 16.655 16.655 19.825 -3.170 RESID 38 (A): H 7.486 7.486 8.238 -0.752 RESID 39 (K): N 121.148 121.148 125.702 -4.554 RESID 39 (K): HA 4.115 4.115 4.375 -0.260 RESID 39 (K): CA 55.674 55.674 56.429 -0.755 RESID 39 (K): CB 31.223 31.223 31.837 -0.614 RESID 39 (K): H 8.042 8.042 8.610 -0.568 RESID 40 (L): N 118.817 118.817 124.078 -5.261 RESID 40 (L): HA 5.122 5.122 5.175 -0.053 RESID 40 (L): CA 50.156 50.156 53.121 -2.965 RESID 40 (L): CB 42.172 42.172 42.560 -0.388 RESID 40 (L): H 7.901 7.901 8.613 -0.712 RESID 41 (Y): N 117.843 117.843 118.298 -0.455 RESID 41 (Y): HA 5.303 5.303 5.057 0.246 RESID 41 (Y): CA 53.394 53.394 56.725 -3.331 RESID 41 (Y): CB 39.419 39.419 41.796 -2.377 RESID 41 (Y): H 9.109 9.109 9.233 -0.124 RESID 42 (N): N 117.689 117.689 119.037 -1.348 RESID 42 (N): HA 4.984 4.984 4.864 0.120 RESID 42 (N): CA 48.001 48.001 52.240 -4.239 RESID 42 (N): CB 36.514 36.514 39.825 -3.311 RESID 42 (N): H 8.239 8.239 8.992 -0.753 RESID 43 (D): N 116.760 116.760 119.118 -2.358 RESID 43 (D): HA 4.170 4.170 4.671 -0.501 RESID 43 (D): CA 53.123 53.123 54.646 -1.523 RESID 43 (D): CB 37.355 37.355 39.817 -2.462 RESID 43 (D): H 8.650 8.650 8.862 -0.212 RESID 44 (K): N 118.108 118.108 117.711 0.397 RESID 44 (K): HA 4.359 4.359 4.435 -0.076 RESID 44 (K): CA 52.676 52.676 56.049 -3.373 RESID 44 (K): CB 30.170 30.170 32.973 -2.803 RESID 44 (K): H 7.505 7.505 7.860 -0.355 RESID 45 (G): N 108.163 108.163 107.443 0.720 RESID 45 (G): CA 42.988 42.988 45.241 -2.253 RESID 45 (G): H 8.117 8.117 8.297 -0.180 RESID 46 (E): N 120.173 120.173 119.736 0.437 RESID 46 (E): HA 4.345 4.345 4.906 -0.561 RESID 46 (E): CA 52.409 52.409 54.461 -2.052 RESID 46 (E): CB 27.408 27.408 32.486 -5.078 RESID 46 (E): H 7.884 7.884 8.071 -0.187 RESID 47 (Y): N 123.803 123.803 119.757 4.046 RESID 47 (Y): HA 4.351 4.351 3.983 0.368 RESID 47 (Y): CA 54.317 54.317 57.965 -3.648 RESID 47 (Y): CB 35.858 35.858 38.967 -3.109 RESID 47 (Y): H 8.710 8.710 8.690 0.020 RESID 48 (I): N 123.458 123.458 116.273 7.185 RESID 48 (I): HA 4.173 4.173 4.323 -0.150 RESID 48 (I): CA 58.314 58.314 60.673 -2.359 RESID 48 (I): CB 36.129 36.129 39.069 -2.940 RESID 48 (I): H 8.416 8.416 8.348 0.068 RESID 49 (G): N 107.257 107.257 110.201 -2.944 RESID 49 (G): CA 41.367 41.367 45.373 -4.005 RESID 49 (G): H 5.472 5.472 7.687 -2.215 RESID 50 (D): N 116.887 116.887 116.773 0.114 RESID 50 (D): HA 5.043 5.043 5.110 -0.067 RESID 50 (D): CA 50.588 50.588 53.439 -2.851 RESID 50 (D): CB 37.448 37.448 42.538 -5.090 RESID 50 (D): H 8.234 8.234 8.590 -0.356 RESID 51 (S): N 112.664 112.664 113.399 -0.735 RESID 51 (S): HA 4.439 4.439 4.777 -0.338 RESID 51 (S): CA 55.489 55.489 58.455 -2.966 RESID 51 (S): CB 61.559 61.559 64.485 -2.926 RESID 51 (S): H 7.689 7.689 7.550 0.139 RESID 52 (Y): N 122.672 122.672 122.015 0.657 RESID 52 (Y): HA 4.732 4.732 4.894 -0.162 RESID 52 (Y): CA 55.168 55.168 57.257 -2.089 RESID 52 (Y): CB 38.599 38.599 38.855 -0.256 RESID 52 (Y): H 8.231 8.231 8.696 -0.465 RESID 53 (S): N 123.803 123.803 116.309 7.494 RESID 53 (S): HA 5.429 5.429 5.633 -0.204 RESID 53 (S): CA 53.508 53.508 56.479 -2.971 RESID 53 (S): CB 61.674 61.674 66.238 -4.564 RESID 53 (S): H 8.008 8.008 8.662 -0.654 RESID 54 (A): N 125.516 125.516 122.812 2.704 RESID 54 (A): HA 4.289 4.289 4.748 -0.459 RESID 54 (A): CA 49.097 49.097 51.014 -1.917 RESID 54 (A): CB 20.259 20.259 21.837 -1.579 RESID 54 (A): H 8.089 8.089 9.000 -0.911 RESID 55 (Q): N 118.838 118.838 123.550 -4.712 RESID 55 (Q): HA 4.975 4.975 5.078 -0.103 RESID 55 (Q): CA 52.306 52.306 54.071 -1.765 RESID 55 (Q): CB 26.138 26.138 30.694 -4.556 RESID 55 (Q): H 8.100 8.100 8.641 -0.541 RESID 56 (I): N 124.748 124.748 128.154 -3.406 RESID 56 (I): HA 4.246 4.246 4.070 0.176 RESID 56 (I): CA 57.529 57.529 60.997 -3.468 RESID 56 (I): CB 34.915 34.915 35.481 -0.566 RESID 56 (I): H 8.910 8.910 8.952 -0.042 RESID 57 (R): N 127.183 127.183 125.240 1.943 RESID 57 (R): HA 4.777 4.777 4.663 0.114 RESID 57 (R): CA 52.455 52.455 54.817 -2.362 RESID 57 (R): CB 28.839 28.839 31.195 -2.356 RESID 57 (R): H 8.979 8.979 8.123 0.856 RESID 58 (T): N 109.995 109.995 111.887 -1.892 RESID 58 (T): HA 4.529 4.529 4.667 -0.138 RESID 58 (T): CA 57.124 57.124 60.238 -3.114 RESID 58 (T): CB 68.143 68.143 71.610 -3.467 RESID 58 (T): H 7.150 7.150 7.433 -0.283 RESID 59 (A): N 123.143 123.143 122.246 0.897 RESID 59 (A): HA 4.167 4.167 4.456 -0.289 RESID 59 (A): CA 52.603 52.603 52.355 0.248 RESID 59 (A): CB 16.910 16.910 19.032 -2.122 RESID 59 (A): H 8.531 8.531 8.463 0.068 RESID 60 (T): N 105.988 105.988 111.218 -5.230 RESID 60 (T): HA 5.471 5.471 4.541 0.930 RESID 60 (T): CA 56.904 56.904 62.266 -5.362 RESID 60 (T): CB 69.111 69.111 69.999 -0.888 RESID 60 (T): H 7.521 7.521 7.410 0.111 RESID 61 (M): N 124.706 124.706 121.293 3.413 RESID 61 (M): HA 4.641 4.641 4.913 -0.272 RESID 61 (M): CA 52.883 52.883 53.533 -0.650 RESID 61 (M): CB 32.345 32.345 37.097 -4.752 RESID 61 (M): H 8.758 8.758 9.007 -0.249 RESID 62 (S): N 117.004 117.004 114.863 2.141 RESID 62 (S): HA 5.551 5.551 5.493 0.058 RESID 62 (S): CA 54.255 54.255 57.902 -3.647 RESID 62 (S): CB 64.130 64.130 66.185 -2.055 RESID 62 (S): H 8.164 8.164 8.496 -0.333 RESID 63 (C): N 120.270 120.270 117.697 2.573 RESID 63 (C): HA 5.075 5.075 5.403 -0.328 RESID 63 (C): CA 54.676 54.676 57.822 -3.146 RESID 63 (C): CB 28.679 28.679 32.671 -3.992 RESID 63 (C): H 8.537 8.537 8.483 0.054 RESID 64 (C): N 120.868 120.868 117.080 3.788 RESID 64 (C): HA 5.918 5.918 5.490 0.428 RESID 64 (C): CA 53.204 53.204 56.163 -2.959 RESID 64 (C): CB 30.216 30.216 31.993 -1.777 RESID 64 (C): H 9.307 9.307 8.924 0.383 RESID 65 (T): N 109.830 109.830 113.854 -4.024 RESID 65 (T): HA 5.426 5.426 5.306 0.120 RESID 65 (T): CA 58.465 58.465 60.154 -1.689 RESID 65 (T): CB 69.665 69.665 71.533 -1.868 RESID 65 (T): H 8.447 8.447 8.208 0.239 RESID 66 (N): N 114.459 114.459 120.656 -6.197 RESID 66 (N): HA 4.656 4.656 4.692 -0.036 RESID 66 (N): CA 49.879 49.879 52.329 -2.450 RESID 66 (N): CB 36.267 36.267 39.282 -3.015 RESID 66 (N): H 9.300 9.300 8.316 0.984 RESID 67 (G): N 103.647 103.647 105.247 -1.600 RESID 67 (G): CA 43.796 43.796 45.219 -1.423 RESID 67 (G): H 8.237 8.237 8.524 -0.287 RESID 69 (A): N 121.911 121.911 122.321 -0.410 RESID 69 (A): HA 4.244 4.244 4.691 -0.447 RESID 69 (A): CA 49.758 49.758 51.434 -1.676 RESID 69 (A): CB 17.376 17.376 21.700 -4.324 RESID 69 (A): H 7.677 7.677 7.472 0.205 RESID 70 (F): N 114.118 114.118 115.256 -1.138 RESID 70 (F): HA 4.965 4.965 4.942 0.023 RESID 70 (F): CA 53.129 53.129 57.465 -4.336 RESID 70 (F): CB 37.917 37.917 42.927 -5.010 RESID 70 (F): H 8.549 8.549 8.484 0.065 RESID 71 (F): N 110.252 110.252 114.858 -4.606 RESID 71 (F): HA 4.247 4.247 4.898 -0.651 RESID 71 (F): CA 54.475 54.475 56.104 -1.629 RESID 71 (F): CB 38.123 38.123 41.486 -3.363 RESID 71 (F): H 6.617 6.617 7.192 -0.575 RESID 72 (M): N 118.637 118.637 119.194 -0.557 RESID 72 (M): HA 4.800 4.800 4.978 -0.178 RESID 72 (M): CA 53.108 53.108 54.197 -1.089 RESID 72 (M): CB 35.826 35.826 37.183 -1.357 RESID 72 (M): H 8.162 8.162 8.675 -0.513 RESID 73 (T): N 117.278 117.278 117.205 0.073 RESID 73 (T): HA 5.018 5.018 4.879 0.139 RESID 73 (T): CA 58.316 58.316 61.121 -2.805 RESID 73 (T): CB 69.118 69.118 71.367 -2.249 RESID 73 (T): H 9.220 9.220 8.724 0.496 RESID 74 (C): N 124.101 124.101 125.910 -1.809 RESID 74 (C): HA 5.076 5.076 5.308 -0.232 RESID 74 (C): CA 54.219 54.219 57.112 -2.893 RESID 74 (C): CB 27.012 27.012 27.375 -0.363 RESID 74 (C): H 8.958 8.958 8.927 0.031 RESID 75 (A): N 132.901 132.901 124.053 8.848 RESID 75 (A): HA 4.975 4.975 4.745 0.230 RESID 75 (A): CA 47.826 47.826 52.441 -4.615 RESID 75 (A): CB 18.111 18.111 19.774 -1.663 RESID 75 (A): H 8.834 8.834 7.529 1.305 RESID 76 (G): N 110.691 110.691 108.811 1.880 RESID 76 (G): CA 41.784 41.784 45.043 -3.259 RESID 76 (G): H 8.265 8.265 8.148 0.117 RESID 77 (S): N 115.145 115.145 113.764 1.381 RESID 77 (S): HA 4.980 4.980 5.183 -0.203 RESID 77 (S): CA 54.022 54.022 56.309 -2.287 RESID 77 (S): CB 62.987 62.987 67.175 -4.188 RESID 77 (S): H 8.723 8.723 8.811 -0.088 RESID 78 (V): N 124.775 124.775 118.404 6.371 RESID 78 (V): HA 4.634 4.634 5.215 -0.581 RESID 78 (V): CA 58.437 58.437 59.776 -1.339 RESID 78 (V): CB 32.177 32.177 35.208 -3.031 RESID 78 (V): H 8.963 8.963 8.762 0.201 RESID 79 (S): N 118.951 118.951 120.539 -1.588 RESID 79 (S): HA 5.619 5.619 5.178 0.441 RESID 79 (S): CA 53.011 53.011 56.914 -3.903 RESID 79 (S): CB 64.197 64.197 65.655 -1.458 RESID 79 (S): H 8.661 8.661 9.017 -0.356 RESID 80 (S): N 114.750 114.750 116.151 -1.401 RESID 80 (S): HA 4.439 4.439 4.732 -0.293 RESID 80 (S): CA 56.198 56.198 56.773 -0.575 RESID 80 (S): CB 63.490 63.490 64.891 -1.401 RESID 80 (S): H 8.563 8.563 8.618 -0.055 RESID 81 (I): N 120.003 120.003 117.554 2.449 RESID 81 (I): HA 4.576 4.576 4.528 0.048 RESID 81 (I): CA 57.951 57.951 59.209 -1.258 RESID 81 (I): CB 36.011 36.011 36.579 -0.568 RESID 81 (I): H 8.366 8.366 8.688 -0.322 RESID 82 (S): N 119.139 119.139 118.936 0.203 RESID 82 (S): HA 4.158 4.158 4.438 -0.280 RESID 82 (S): CA 56.910 56.910 57.921 -1.011 RESID 82 (S): CB 62.055 62.055 63.712 -1.657 RESID 82 (S): H 8.204 8.204 7.762 0.442 RESID 83 (E): N 118.350 118.350 119.083 -0.733 RESID 83 (E): HA 4.133 4.133 4.295 -0.162 RESID 83 (E): CA 53.267 53.267 55.569 -2.302 RESID 83 (E): CB 27.763 27.763 29.977 -2.214 RESID 83 (E): H 8.381 8.381 8.331 0.050 RESID 84 (A): N 121.665 121.665 121.898 -0.233 RESID 84 (A): HA 3.542 3.542 4.130 -0.588 RESID 84 (A): CA 50.621 50.621 53.274 -2.653 RESID 84 (A): CB 16.540 16.540 18.908 -2.368 RESID 84 (A): H 8.482 8.482 8.264 0.218 RESID 85 (G): N 108.356 108.356 108.696 -0.340 RESID 85 (G): CA 42.955 42.955 45.173 -2.218 RESID 85 (G): H 8.078 8.078 8.773 -0.695 RESID 86 (K): N 121.491 121.491 123.009 -1.518 RESID 86 (K): HA 4.638 4.638 4.451 0.187 RESID 86 (K): CA 51.073 51.073 56.416 -5.343 RESID 86 (K): CB 29.750 29.750 31.830 -2.080 RESID 86 (K): H 8.225 8.225 7.884 0.341 RESID 87 (R): N 121.874 121.874 123.222 -1.348 RESID 87 (R): HA 5.673 5.673 5.226 0.447 RESID 87 (R): CA 52.139 52.139 54.620 -2.481 RESID 87 (R): CB 32.163 32.163 33.546 -1.383 RESID 87 (R): H 9.979 9.979 9.265 0.714 RESID 88 (L): N 125.264 125.264 119.242 6.022 RESID 88 (L): HA 4.562 4.562 5.010 -0.448 RESID 88 (L): CA 50.284 50.284 54.727 -4.443 RESID 88 (L): CB 42.309 42.309 46.511 -4.202 RESID 88 (L): H 8.756 8.756 8.189 0.567 RESID 89 (H): N 125.453 125.453 123.587 1.866 RESID 89 (H): HA 5.188 5.188 5.263 -0.075 RESID 89 (H): CA 51.389 51.389 55.090 -3.701 RESID 89 (H): CB 27.731 27.731 33.758 -6.027 RESID 89 (H): H 8.910 8.910 8.864 0.046 RESID 90 (I): N 126.486 126.486 127.129 -0.643 RESID 90 (I): HA 5.020 5.020 4.824 0.196 RESID 90 (I): CA 55.642 55.642 59.408 -3.766 RESID 90 (I): CB 38.696 38.696 41.469 -2.773 RESID 90 (I): H 8.689 8.689 8.570 0.119 RESID 91 (T): N 123.200 123.200 123.040 0.160 RESID 91 (T): HA 5.017 5.017 4.747 0.270 RESID 91 (T): CA 58.555 58.555 61.139 -2.584 RESID 91 (T): CB 68.702 68.702 70.713 -2.011 RESID 91 (T): H 8.636 8.636 8.813 -0.177 RESID 92 (V): N 127.071 127.071 122.466 4.605 RESID 92 (V): HA 5.018 5.018 4.731 0.287 RESID 92 (V): CA 57.969 57.969 60.339 -2.370 RESID 92 (V): CB 31.323 31.323 32.953 -1.630 RESID 92 (V): H 9.162 9.162 8.493 0.669 RESID 93 (I): N 127.095 127.095 125.047 2.048 RESID 93 (I): HA 4.461 4.461 5.063 -0.602 RESID 93 (I): CA 57.972 57.972 59.798 -1.826 RESID 93 (I): CB 38.929 38.929 41.971 -3.042 RESID 93 (I): H 9.313 9.313 8.676 0.637 RESID 94 (G): N 111.893 111.893 111.468 0.425 RESID 94 (G): CA 41.781 41.781 44.071 -2.290 RESID 94 (G): H 8.577 8.577 8.596 -0.019 RESID 95 (Y): N 123.099 123.099 120.825 2.274 RESID 95 (Y): HA 5.399 5.399 5.518 -0.119 RESID 95 (Y): CA 54.052 54.052 56.623 -2.571 RESID 95 (Y): CB 41.285 41.285 43.516 -2.231 RESID 95 (Y): H 9.640 9.640 9.336 0.304 RESID 96 (I): N 116.705 116.705 119.219 -2.514 RESID 96 (I): HA 4.208 4.208 4.641 -0.433 RESID 96 (I): CA 58.977 58.977 60.196 -1.218 RESID 96 (I): CB 37.245 37.245 41.322 -4.077 RESID 96 (I): H 8.270 8.270 8.911 -0.641 RESID 97 (D): N 130.442 130.442 127.483 2.959 RESID 97 (D): HA 4.165 4.165 4.131 0.034 RESID 97 (D): CA 53.736 53.736 57.059 -3.323 RESID 97 (D): CB 36.870 36.870 40.439 -3.569 RESID 97 (D): H 9.849 9.849 9.058 0.791 RESID 98 (D): N 114.957 114.957 120.517 -5.560 RESID 98 (D): HA 4.694 4.694 4.809 -0.115 RESID 98 (D): CB 36.266 36.266 42.075 -5.809 RESID 98 (D): H 8.355 8.355 8.045 0.310 RESID 99 (K): N 121.680 121.680 119.889 1.791 RESID 99 (K): HA 4.590 4.590 4.712 -0.122 RESID 99 (K): CA 52.354 52.354 55.319 -2.965 RESID 99 (K): CB 30.958 30.958 36.834 -5.875 RESID 99 (K): H 8.049 8.049 8.302 -0.253 RESID 100 (E): N 127.574 127.574 122.672 4.902 RESID 100 (E): HA 3.804 3.804 4.102 -0.298 RESID 100 (E): CA 54.562 54.562 56.492 -1.930 RESID 100 (E): CB 26.808 26.808 30.048 -3.240 RESID 100 (E): H 8.839 8.839 8.499 0.340 RESID 101 (V): N 120.606 120.606 115.068 5.538 RESID 101 (V): HA 4.534 4.534 4.420 0.114 RESID 101 (V): CA 58.379 58.379 61.663 -3.284 RESID 101 (V): CB 31.223 31.223 33.284 -2.061 RESID 101 (V): H 8.997 8.997 8.480 0.517 RESID 102 (N): N 118.568 118.568 120.164 -1.596 RESID 102 (N): HA 4.782 4.782 4.833 -0.051 RESID 102 (N): CA 50.154 50.154 53.339 -3.185 RESID 102 (N): CB 38.848 38.848 40.860 -2.012 RESID 102 (N): H 7.598 7.598 7.554 0.044 RESID 103 (R): N 120.366 120.366 124.257 -3.891 RESID 103 (R): HA 5.051 5.051 5.393 -0.342 RESID 103 (R): CA 52.900 52.900 55.403 -2.503 RESID 103 (R): CB 31.710 31.710 32.672 -0.963 RESID 103 (R): H 8.155 8.155 8.350 -0.195 RESID 104 (L): N 128.859 128.859 121.598 7.261 RESID 104 (L): HA 4.553 4.553 5.013 -0.460 RESID 104 (L): CA 51.272 51.272 54.248 -2.975 RESID 104 (L): CB 43.549 43.549 45.876 -2.327 RESID 104 (L): H 9.271 9.271 8.433 0.838 RESID 105 (E): N 125.663 125.663 118.548 7.115 RESID 105 (E): HA 5.179 5.179 5.064 0.115 RESID 105 (E): CA 51.966 51.966 55.066 -3.100 RESID 105 (E): CB 29.358 29.358 32.844 -3.486 RESID 105 (E): H 8.346 8.346 8.397 -0.051 RESID 106 (K): N 123.659 123.659 122.027 1.632 RESID 106 (K): HA 4.281 4.281 4.445 -0.164 RESID 106 (K): CA 51.118 51.118 54.304 -3.186 RESID 106 (K): CB 34.761 34.761 36.100 -1.339 RESID 106 (K): H 8.526 8.526 8.681 -0.155 RESID 107 (E): N 121.917 121.917 119.582 2.335 RESID 107 (E): HA 4.949 4.949 4.568 0.381 RESID 107 (E): CA 51.404 51.404 55.547 -4.143 RESID 107 (E): CB 29.906 29.906 31.974 -2.068 RESID 107 (E): H 7.773 7.773 7.696 0.077 RESID 108 (Y): N 124.981 124.981 123.318 1.663 RESID 108 (Y): HA 4.720 4.720 4.798 -0.078 RESID 108 (Y): CA 54.188 54.188 56.954 -2.766 RESID 108 (Y): CB 39.101 39.101 42.532 -3.432 RESID 108 (Y): H 9.031 9.031 8.327 0.704 RESID 109 (I): N 121.680 121.680 119.330 2.350 RESID 109 (I): HA 5.471 5.471 5.112 0.359 RESID 109 (I): CA 56.592 56.592 59.594 -3.002 RESID 109 (I): CB 38.728 38.728 42.728 -4.000 RESID 109 (I): H 8.475 8.475 8.373 0.102 RESID 110 (T): N 117.537 117.537 115.425 2.112 RESID 110 (T): HA 4.521 4.521 4.515 0.006 RESID 110 (T): CA 59.337 59.337 61.621 -2.284 RESID 110 (T): CB 67.143 67.143 70.123 -2.980 RESID 110 (T): H 9.180 9.180 8.465 0.715 RESID 111 (D): N 122.428 122.428 124.228 -1.800 RESID 111 (D): HA 4.721 4.721 4.700 0.021 RESID 111 (D): CA 50.135 50.135 53.143 -3.008 RESID 111 (D): CB 39.613 39.613 40.828 -1.215 RESID 111 (D): H 9.342 9.342 8.658 0.684 RESID 112 (G): N 110.714 110.714 110.909 -0.195 RESID 112 (G): CA 43.084 43.084 45.643 -2.559 RESID 112 (G): H 8.333 8.333 8.428 -0.095 RESID 113 (N): N 119.462 119.462 119.301 0.161 RESID 113 (N): HA 4.926 4.926 4.909 0.017 RESID 113 (N): CA 49.373 49.373 52.781 -3.408 RESID 113 (N): CB 37.377 37.377 39.852 -2.475 RESID 113 (N): H 8.210 8.210 8.008 0.202 RESID 114 (T): N 117.962 117.962 112.179 5.783 RESID 114 (T): HA 4.136 4.136 4.234 -0.098 RESID 114 (T): CA 62.066 62.066 62.492 -0.426 RESID 114 (T): CB 66.489 66.489 69.656 -3.167 RESID 114 (T): H 8.436 8.436 8.172 0.264 RESID 115 (L): N 132.998 132.998 126.287 6.711 RESID 115 (L): HA 4.607 4.607 4.741 -0.134 RESID 115 (L): CA 52.335 52.335 54.371 -2.037 RESID 115 (L): CB 41.546 41.546 45.087 -3.542 RESID 115 (L): H 8.789 8.789 8.329 0.460 RESID 116 (I): N 126.586 126.586 122.140 4.446 RESID 116 (I): HA 4.784 4.784 5.153 -0.369 RESID 116 (I): CA 58.270 58.270 59.280 -1.010 RESID 116 (I): CB 37.909 37.909 42.158 -4.249 RESID 116 (I): H 8.637 8.637 8.327 0.310 RESID 117 (E): N 127.084 127.084 120.762 6.322 RESID 117 (E): HA 4.830 4.830 4.661 0.169 RESID 117 (E): CA 51.847 51.847 55.384 -3.537 RESID 117 (E): CB 32.299 32.299 34.331 -2.031 RESID 117 (E): H 8.933 8.933 8.675 0.258 RESID 118 (T): N 110.826 110.826 111.912 -1.086 RESID 118 (T): HA 5.190 5.190 5.093 0.097 RESID 118 (T): CA 57.036 57.036 60.914 -3.878 RESID 118 (T): CB 69.888 69.888 71.415 -1.527 RESID 118 (T): H 8.664 8.664 8.437 0.227 RESID 119 (F): N 115.915 115.915 118.618 -2.703 RESID 119 (F): HA 4.999 4.999 5.046 -0.047 RESID 119 (F): CA 53.804 53.804 56.550 -2.746 RESID 119 (F): CB 39.787 39.787 41.386 -1.599 RESID 119 (F): H 8.087 8.087 8.249 -0.162 RESID 120 (S): N 114.953 114.953 115.439 -0.486 RESID 120 (S): HA 5.383 5.383 4.787 0.596 RESID 120 (S): CA 55.192 55.192 58.445 -3.253 RESID 120 (S): CB 62.113 62.113 64.484 -2.371 RESID 120 (S): H 8.627 8.627 8.589 0.038 RESID 121 (V): N 124.122 124.122 126.311 -2.189 RESID 121 (V): HA 4.349 4.349 4.318 0.031 RESID 121 (V): CA 59.005 59.005 61.965 -2.960 RESID 121 (V): CB 34.127 34.127 32.898 1.229 RESID 121 (V): H 8.866 8.866 8.112 0.754 RESID 122 (S): N 119.703 119.703 120.672 -0.969 RESID 122 (S): HA 5.598 5.598 5.068 0.530 RESID 122 (S): CA 53.065 53.065 58.005 -4.940 RESID 122 (S): CB 63.442 63.442 64.648 -1.206 RESID 122 (S): H 8.334 8.334 8.435 -0.101 RESID 123 (T): N 113.276 113.276 112.173 1.103 RESID 123 (T): HA 4.093 4.093 4.324 -0.231 RESID 123 (T): CA 60.143 60.143 61.973 -1.830 RESID 123 (T): CB 64.437 64.437 69.285 -4.848 RESID 123 (T): H 8.898 8.898 9.018 -0.120 RESID 124 (K): N 119.191 119.191 118.958 0.233 RESID 124 (K): HA 4.324 4.324 4.497 -0.173 RESID 124 (K): CA 53.486 53.486 56.489 -3.003 RESID 124 (K): CB 32.376 32.376 35.543 -3.167 RESID 124 (K): H 7.569 7.569 7.704 -0.135 RESID 125 (E): N 124.243 124.243 121.463 2.780 RESID 125 (E): HA 4.255 4.255 4.706 -0.451 RESID 125 (E): CA 53.830 53.830 55.727 -1.897 RESID 125 (E): CB 27.674 27.674 31.491 -3.817 RESID 125 (E): H 8.359 8.359 8.091 0.268 N HA C CA CB H RESID 3 (S): -2.505 -0.687 ----- -2.191 -4.869 0.016 RESID 4 (D): 0.040 -0.222 ----- -2.287 -2.639 -0.715 RESID 5 (F): -2.419 -0.278 ----- -2.804 -2.498 -0.072 RESID 6 (Q): -2.989 -0.314 ----- -2.684 -3.094 -0.467 RESID 7 (T): 0.225 0.649 ----- -3.919 -1.503 -0.065 RESID 8 (G): 1.858 ----- ----- -1.459 ----- 0.931 RESID 9 (I): -4.311 -0.530 ----- -1.458 -3.700 0.491 RESID 10 (H): 7.489 -0.240 ----- -0.822 -3.003 -0.226 RESID 11 (K): 2.622 0.272 ----- -2.742 -1.619 -0.105 RESID 12 (I): 2.245 0.317 ----- -3.745 -3.072 -0.384 RESID 13 (V): 0.572 -0.104 ----- -2.971 -1.946 0.106 RESID 14 (I): 0.030 -0.006 ----- -2.372 -3.602 0.383 RESID 15 (Q): 3.445 0.613 ----- -3.324 -4.039 0.293 RESID 16 (Q): 1.232 0.234 ----- -3.662 -2.467 0.402 RESID 17 (S): -0.895 -0.359 ----- -1.948 -2.201 -0.179 RESID 18 (G): -0.803 ----- ----- -3.241 ----- 0.363 RESID 19 (D): 4.817 0.344 ----- -3.517 -2.108 1.236 RESID 20 (T): -4.390 -0.662 ----- -0.203 -3.891 0.284 RESID 21 (D): -1.982 0.102 ----- -3.439 -2.700 -0.101 RESID 22 (S): 1.584 -0.281 ----- -0.697 -3.631 -0.031 RESID 23 (F): -0.930 -0.010 ----- -3.336 0.857 -0.000 RESID 24 (E): -6.100 0.137 ----- -3.629 -1.276 0.594 RESID 25 (V): 4.896 0.025 ----- -2.239 -2.651 0.982 RESID 26 (S): 0.414 -0.362 ----- -2.282 -3.381 0.651 RESID 27 (V): -2.168 0.514 ----- -3.175 -0.701 -0.693 RESID 28 (S): -2.552 0.808 ----- -4.698 -1.720 0.193 RESID 29 (I): 3.186 0.616 ----- -2.876 -1.753 0.941 RESID 30 (G): -0.293 ----- ----- -3.244 ----- 0.245 RESID 31 (G): 3.744 ----- ----- -1.966 ----- 1.886 RESID 32 (A): 1.472 -0.411 ----- -1.428 -1.879 -0.145 RESID 33 (D): 2.014 -0.976 ----- -2.798 -2.887 0.175 RESID 34 (K): -1.904 -0.348 ----- 0.183 -1.227 -0.012 RESID 35 (G): -3.300 ----- ----- -2.076 ----- 0.348 RESID 36 (G): 1.560 ----- ----- -4.258 ----- -0.997 RESID 37 (P): ----- -0.260 ----- -1.984 -3.389 ----- RESID 38 (A): 0.735 -0.199 ----- -2.768 -3.170 -0.752 RESID 39 (K): -4.554 -0.260 ----- -0.755 -0.614 -0.568 RESID 40 (L): -5.261 -0.053 ----- -2.965 -0.388 -0.712 RESID 41 (Y): -0.455 0.246 ----- -3.331 -2.377 -0.124 RESID 42 (N): -1.348 0.120 ----- -4.239 -3.311 -0.753 RESID 43 (D): -2.358 -0.501 ----- -1.523 -2.462 -0.212 RESID 44 (K): 0.397 -0.076 ----- -3.373 -2.803 -0.355 RESID 45 (G): 0.720 ----- ----- -2.253 ----- -0.180 RESID 46 (E): 0.437 -0.561 ----- -2.052 -5.078 -0.187 RESID 47 (Y): 4.046 0.368 ----- -3.648 -3.109 0.020 RESID 48 (I): 7.185 -0.150 ----- -2.359 -2.940 0.068 RESID 49 (G): -2.944 ----- ----- -4.005 ----- -2.215 RESID 50 (D): 0.114 -0.067 ----- -2.851 -5.090 -0.356 RESID 51 (S): -0.735 -0.338 ----- -2.966 -2.926 0.139 RESID 52 (Y): 0.657 -0.162 ----- -2.089 -0.256 -0.465 RESID 53 (S): 7.494 -0.204 ----- -2.971 -4.564 -0.654 RESID 54 (A): 2.704 -0.459 ----- -1.917 -1.579 -0.911 RESID 55 (Q): -4.712 -0.103 ----- -1.765 -4.556 -0.541 RESID 56 (I): -3.406 0.176 ----- -3.468 -0.566 -0.042 RESID 57 (R): 1.943 0.114 ----- -2.362 -2.356 0.856 RESID 58 (T): -1.892 -0.138 ----- -3.114 -3.467 -0.283 RESID 59 (A): 0.897 -0.289 ----- 0.248 -2.122 0.068 RESID 60 (T): -5.230 0.930 ----- -5.362 -0.888 0.111 RESID 61 (M): 3.413 -0.272 ----- -0.650 -4.752 -0.249 RESID 62 (S): 2.141 0.058 ----- -3.647 -2.055 -0.333 RESID 63 (C): 2.573 -0.328 ----- -3.146 -3.992 0.054 RESID 64 (C): 3.788 0.428 ----- -2.959 -1.777 0.383 RESID 65 (T): -4.024 0.120 ----- -1.689 -1.868 0.239 RESID 66 (N): -6.197 -0.036 ----- -2.450 -3.015 0.984 RESID 67 (G): -1.600 ----- ----- -1.423 ----- -0.287 RESID 69 (A): -0.410 -0.447 ----- -1.676 -4.324 0.205 RESID 70 (F): -1.138 0.023 ----- -4.336 -5.010 0.065 RESID 71 (F): -4.606 -0.651 ----- -1.629 -3.363 -0.575 RESID 72 (M): -0.557 -0.178 ----- -1.089 -1.357 -0.513 RESID 73 (T): 0.073 0.139 ----- -2.805 -2.249 0.496 RESID 74 (C): -1.809 -0.232 ----- -2.893 -0.363 0.031 RESID 75 (A): 8.848 0.230 ----- -4.615 -1.663 1.305 RESID 76 (G): 1.880 ----- ----- -3.259 ----- 0.117 RESID 77 (S): 1.381 -0.203 ----- -2.287 -4.188 -0.088 RESID 78 (V): 6.371 -0.581 ----- -1.339 -3.031 0.201 RESID 79 (S): -1.588 0.441 ----- -3.903 -1.458 -0.356 RESID 80 (S): -1.401 -0.293 ----- -0.575 -1.401 -0.055 RESID 81 (I): 2.449 0.048 ----- -1.258 -0.568 -0.322 RESID 82 (S): 0.203 -0.280 ----- -1.011 -1.657 0.442 RESID 83 (E): -0.733 -0.162 ----- -2.302 -2.214 0.050 RESID 84 (A): -0.233 -0.588 ----- -2.653 -2.368 0.218 RESID 85 (G): -0.340 ----- ----- -2.218 ----- -0.695 RESID 86 (K): -1.518 0.187 ----- -5.343 -2.080 0.341 RESID 87 (R): -1.348 0.447 ----- -2.481 -1.383 0.714 RESID 88 (L): 6.022 -0.448 ----- -4.443 -4.202 0.567 RESID 89 (H): 1.866 -0.075 ----- -3.701 -6.027 0.046 RESID 90 (I): -0.643 0.196 ----- -3.766 -2.773 0.119 RESID 91 (T): 0.160 0.270 ----- -2.584 -2.011 -0.177 RESID 92 (V): 4.605 0.287 ----- -2.370 -1.630 0.669 RESID 93 (I): 2.048 -0.602 ----- -1.826 -3.042 0.637 RESID 94 (G): 0.425 ----- ----- -2.290 ----- -0.019 RESID 95 (Y): 2.274 -0.119 ----- -2.571 -2.231 0.304 RESID 96 (I): -2.514 -0.433 ----- -1.218 -4.077 -0.641 RESID 97 (D): 2.959 0.034 ----- -3.323 -3.569 0.791 RESID 98 (D): -5.560 -0.115 ----- ----- -5.809 0.310 RESID 99 (K): 1.791 -0.122 ----- -2.965 -5.875 -0.253 RESID 100 (E): 4.902 -0.298 ----- -1.930 -3.240 0.340 RESID 101 (V): 5.538 0.114 ----- -3.284 -2.061 0.517 RESID 102 (N): -1.596 -0.051 ----- -3.185 -2.012 0.044 RESID 103 (R): -3.891 -0.342 ----- -2.503 -0.963 -0.195 RESID 104 (L): 7.261 -0.460 ----- -2.975 -2.327 0.838 RESID 105 (E): 7.115 0.115 ----- -3.100 -3.486 -0.051 RESID 106 (K): 1.632 -0.164 ----- -3.186 -1.339 -0.155 RESID 107 (E): 2.335 0.381 ----- -4.143 -2.068 0.077 RESID 108 (Y): 1.663 -0.078 ----- -2.766 -3.432 0.704 RESID 109 (I): 2.350 0.359 ----- -3.002 -4.000 0.102 RESID 110 (T): 2.112 0.006 ----- -2.284 -2.980 0.715 RESID 111 (D): -1.800 0.021 ----- -3.008 -1.215 0.684 RESID 112 (G): -0.195 ----- ----- -2.559 ----- -0.095 RESID 113 (N): 0.161 0.017 ----- -3.408 -2.475 0.202 RESID 114 (T): 5.783 -0.098 ----- -0.426 -3.167 0.264 RESID 115 (L): 6.711 -0.134 ----- -2.037 -3.542 0.460 RESID 116 (I): 4.446 -0.369 ----- -1.010 -4.249 0.310 RESID 117 (E): 6.322 0.169 ----- -3.537 -2.031 0.258 RESID 118 (T): -1.086 0.097 ----- -3.878 -1.527 0.227 RESID 119 (F): -2.703 -0.047 ----- -2.746 -1.599 -0.162 RESID 120 (S): -0.486 0.596 ----- -3.253 -2.371 0.038 RESID 121 (V): -2.189 0.031 ----- -2.960 1.229 0.754 RESID 122 (S): -0.969 0.530 ----- -4.940 -1.206 -0.101 RESID 123 (T): 1.103 -0.231 ----- -1.830 -4.848 -0.120 RESID 124 (K): 0.233 -0.173 ----- -3.003 -3.167 -0.135 RESID 125 (E): 2.780 -0.451 ----- -1.897 -3.817 0.268 DATA CS_STAT_INFO N RMS: 3.285 ppm Count: 121 Average Difference: -0.553 +/- 3.252 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 109 Average Difference: 0.062 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.842 ppm Count: 122 Average Difference: 2.622 +/- 1.100 ppm DATA CS_STAT_INFO CB RMS: 2.960 ppm Count: 110 Average Difference: 2.631 +/- 1.362 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 121 Average Difference: -0.073 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.304 -1.606 RESID 2 (A): CB 16.688 16.688 18.647 -1.959 RESID 3 (S): N 113.663 113.663 115.686 -2.023 RESID 3 (S): HA 4.296 4.296 4.644 -0.348 RESID 3 (S): CA 55.573 55.573 57.696 -2.123 RESID 3 (S): CB 60.888 60.888 64.829 -3.941 RESID 3 (S): H 8.301 8.301 7.629 0.672 RESID 4 (D): N 121.532 121.532 120.935 0.597 RESID 4 (D): HA 4.394 4.394 4.779 -0.385 RESID 4 (D): CA 51.748 51.748 53.781 -2.033 RESID 4 (D): CB 38.614 38.614 41.088 -2.474 RESID 4 (D): H 7.874 7.874 8.552 -0.678 RESID 5 (F): N 119.126 119.126 120.691 -1.565 RESID 5 (F): HA 4.535 4.535 4.880 -0.345 RESID 5 (F): CA 54.589 54.589 57.299 -2.710 RESID 5 (F): CB 37.079 37.079 40.016 -2.937 RESID 5 (F): H 7.832 7.832 7.503 0.329 RESID 6 (Q): N 122.092 122.092 125.551 -3.459 RESID 6 (Q): HA 4.417 4.417 4.669 -0.252 RESID 6 (Q): CA 53.128 53.128 55.644 -2.516 RESID 6 (Q): CB 27.477 27.477 30.689 -3.212 RESID 6 (Q): H 8.447 8.447 8.796 -0.349 RESID 7 (T): N 114.717 114.717 114.942 -0.225 RESID 7 (T): HA 5.035 5.035 4.642 0.393 RESID 7 (T): CA 57.906 57.906 60.858 -2.952 RESID 7 (T): CB 68.370 68.370 71.228 -2.858 RESID 7 (T): H 8.145 8.145 8.467 -0.322 RESID 8 (G): N 111.628 111.628 108.736 2.892 RESID 8 (G): CA 43.774 43.774 45.588 -1.814 RESID 8 (G): H 9.234 9.234 8.343 0.891 RESID 9 (I): N 119.585 119.585 124.037 -4.452 RESID 9 (I): HA 3.934 3.934 4.630 -0.696 RESID 9 (I): CA 58.907 58.907 60.361 -1.454 RESID 9 (I): CB 35.738 35.738 37.228 -1.490 RESID 9 (I): H 8.603 8.603 8.526 0.077 RESID 10 (H): N 133.616 133.616 127.010 6.606 RESID 10 (H): HA 5.185 5.185 4.780 0.405 RESID 10 (H): CA 53.587 53.587 57.069 -3.482 RESID 10 (H): CB 30.817 30.817 30.725 0.092 RESID 10 (H): H 8.599 8.599 8.519 0.080 RESID 11 (K): N 122.949 122.949 119.869 3.080 RESID 11 (K): HA 5.236 5.236 5.218 0.018 RESID 11 (K): CA 52.748 52.748 54.890 -2.142 RESID 11 (K): CB 35.137 35.137 36.638 -1.501 RESID 11 (K): H 8.775 8.775 8.463 0.312 RESID 12 (I): N 125.260 125.260 122.643 2.617 RESID 12 (I): HA 5.273 5.273 5.135 0.138 RESID 12 (I): CA 55.780 55.780 58.757 -2.977 RESID 12 (I): CB 38.767 38.767 41.228 -2.461 RESID 12 (I): H 8.578 8.578 8.987 -0.409 RESID 13 (V): N 126.515 126.515 125.751 0.764 RESID 13 (V): HA 4.795 4.795 4.822 -0.027 RESID 13 (V): CA 58.115 58.115 61.136 -3.021 RESID 13 (V): CB 32.948 32.948 35.152 -2.204 RESID 13 (V): H 9.052 9.052 9.057 -0.005 RESID 14 (I): N 125.803 125.803 126.189 -0.386 RESID 14 (I): HA 5.008 5.008 4.900 0.108 RESID 14 (I): CA 57.539 57.539 60.094 -2.555 RESID 14 (I): CB 38.656 38.656 41.471 -2.815 RESID 14 (I): H 8.974 8.974 8.955 0.019 RESID 15 (Q): N 125.773 125.773 124.651 1.122 RESID 15 (Q): HA 5.433 5.433 5.033 0.400 RESID 15 (Q): CA 51.002 51.002 53.991 -2.989 RESID 15 (Q): CB 29.637 29.637 32.730 -3.093 RESID 15 (Q): H 9.244 9.244 8.816 0.428 RESID 16 (Q): N 119.832 119.832 117.923 1.909 RESID 16 (Q): HA 5.741 5.741 5.100 0.641 RESID 16 (Q): CA 50.572 50.572 54.680 -4.108 RESID 16 (Q): CB 30.039 30.039 32.809 -2.770 RESID 16 (Q): H 8.964 8.964 8.780 0.184 RESID 17 (S): N 115.201 115.201 115.572 -0.371 RESID 17 (S): HA 4.526 4.526 4.713 -0.187 RESID 17 (S): CA 54.831 54.831 57.267 -2.436 RESID 17 (S): CB 62.930 62.930 64.781 -1.851 RESID 17 (S): H 8.770 8.770 8.188 0.582 RESID 18 (G): N 109.321 109.321 110.425 -1.104 RESID 18 (G): CA 41.737 41.737 45.163 -3.426 RESID 18 (G): H 8.798 8.798 8.361 0.437 RESID 19 (D): N 128.121 128.121 125.042 3.079 RESID 19 (D): HA 5.071 5.071 5.041 0.030 RESID 19 (D): CA 51.251 51.251 53.414 -2.163 RESID 19 (D): CB 37.872 37.872 42.387 -4.515 RESID 19 (D): H 9.708 9.708 8.380 1.328 RESID 20 (T): N 111.610 111.610 114.892 -3.282 RESID 20 (T): HA 3.615 3.615 4.686 -1.071 RESID 20 (T): CA 63.331 63.331 61.546 1.785 RESID 20 (T): CB 64.873 64.873 69.872 -4.999 RESID 20 (T): H 8.136 8.136 8.483 -0.347 RESID 21 (D): N 118.304 118.304 121.826 -3.522 RESID 21 (D): HA 4.639 4.639 4.788 -0.149 RESID 21 (D): CA 52.945 52.945 56.396 -3.451 RESID 21 (D): CB 37.785 37.785 41.603 -3.818 RESID 21 (D): H 8.566 8.566 8.433 0.133 RESID 22 (S): N 114.253 114.253 113.399 0.854 RESID 22 (S): HA 4.384 4.384 4.640 -0.256 RESID 22 (S): CA 57.170 57.170 58.544 -1.374 RESID 22 (S): CB 61.441 61.441 64.149 -2.708 RESID 22 (S): H 8.076 8.076 8.901 -0.825 RESID 23 (F): N 119.853 119.853 118.872 0.981 RESID 23 (F): HA 5.010 5.010 5.224 -0.214 RESID 23 (F): CA 53.272 53.272 56.186 -2.914 RESID 23 (F): CB 42.021 42.021 43.603 -1.582 RESID 23 (F): H 7.611 7.611 7.719 -0.108 RESID 24 (E): N 119.255 119.255 120.791 -1.536 RESID 24 (E): HA 4.571 4.571 4.777 -0.206 RESID 24 (E): CA 52.642 52.642 55.235 -2.593 RESID 24 (E): CB 28.881 28.881 31.607 -2.726 RESID 24 (E): H 8.958 8.958 9.066 -0.108 RESID 25 (V): N 130.637 130.637 121.489 9.148 RESID 25 (V): HA 4.859 4.859 4.734 0.125 RESID 25 (V): CA 58.548 58.548 61.636 -3.088 RESID 25 (V): CB 30.439 30.439 33.612 -3.174 RESID 25 (V): H 9.678 9.678 8.510 1.168 RESID 26 (S): N 122.555 122.555 122.350 0.205 RESID 26 (S): HA 5.289 5.289 5.333 -0.044 RESID 26 (S): CA 54.088 54.088 56.739 -2.651 RESID 26 (S): CB 62.476 62.476 65.379 -2.903 RESID 26 (S): H 8.883 8.883 8.933 -0.050 RESID 27 (V): N 113.682 113.682 115.964 -2.282 RESID 27 (V): HA 5.269 5.269 4.677 0.592 RESID 27 (V): CA 56.005 56.005 59.844 -3.839 RESID 27 (V): CB 34.158 34.158 33.952 0.206 RESID 27 (V): H 8.493 8.493 9.086 -0.594 RESID 28 (S): N 116.852 116.852 121.276 -4.424 RESID 28 (S): HA 5.410 5.410 4.533 0.877 RESID 28 (S): CA 54.633 54.633 59.571 -4.938 RESID 28 (S): CB 62.095 62.095 63.676 -1.581 RESID 28 (S): H 8.709 8.709 8.872 -0.163 RESID 29 (I): N 128.765 128.765 127.824 0.941 RESID 29 (I): HA 5.224 5.224 4.645 0.579 RESID 29 (I): CA 57.247 57.247 60.308 -3.061 RESID 29 (I): CB 39.144 39.144 40.524 -1.380 RESID 29 (I): H 9.631 9.631 8.756 0.875 RESID 30 (G): N 112.478 112.478 112.895 -0.417 RESID 30 (G): CA 42.140 42.140 44.245 -2.105 RESID 30 (G): H 8.095 8.095 7.730 0.365 RESID 31 (G): N 108.502 108.502 104.894 3.608 RESID 31 (G): CA 43.201 43.201 45.219 -2.018 RESID 31 (G): H 9.755 9.755 8.067 1.688 RESID 32 (A): N 122.020 122.020 120.347 1.673 RESID 32 (A): HA 4.967 4.967 5.255 -0.288 RESID 32 (A): CA 48.540 48.540 50.852 -2.312 RESID 32 (A): CB 21.078 21.078 23.121 -2.043 RESID 32 (A): H 7.338 7.338 7.354 -0.016 RESID 33 (D): N 121.217 121.217 118.468 2.749 RESID 33 (D): HA 3.680 3.680 4.669 -0.989 RESID 33 (D): CA 49.520 49.520 53.326 -3.806 RESID 33 (D): CB 40.840 40.840 43.949 -3.109 RESID 33 (D): H 8.945 8.945 9.020 -0.075 RESID 34 (K): N 117.693 117.693 121.573 -3.880 RESID 34 (K): HA 4.017 4.017 4.307 -0.290 RESID 34 (K): CA 56.700 56.700 56.467 0.233 RESID 34 (K): CB 29.772 29.772 31.105 -1.333 RESID 34 (K): H 8.200 8.200 8.554 -0.354 RESID 35 (G): N 106.697 106.697 110.619 -3.922 RESID 35 (G): CA 42.719 42.719 44.611 -1.892 RESID 35 (G): H 8.653 8.653 8.515 0.138 RESID 36 (G): N 110.824 110.824 108.214 2.610 RESID 36 (G): CA 41.099 41.099 45.132 -4.033 RESID 36 (G): H 7.601 7.601 7.688 -0.087 RESID 37 (P): HA 4.571 4.571 4.696 -0.125 RESID 37 (P): CA 60.012 60.012 62.225 -2.213 RESID 37 (P): CB 29.470 29.470 32.452 -2.982 RESID 38 (A): N 127.841 127.841 127.253 0.588 RESID 38 (A): HA 4.127 4.127 4.480 -0.353 RESID 38 (A): CA 48.117 48.117 50.777 -2.660 RESID 38 (A): CB 16.655 16.655 19.222 -2.567 RESID 38 (A): H 7.486 7.486 8.000 -0.514 RESID 39 (K): N 121.148 121.148 126.351 -5.203 RESID 39 (K): HA 4.115 4.115 4.193 -0.078 RESID 39 (K): CA 55.674 55.674 56.922 -1.248 RESID 39 (K): CB 31.223 31.223 31.644 -0.421 RESID 39 (K): H 8.042 8.042 8.202 -0.160 RESID 40 (L): N 118.817 118.817 123.901 -5.084 RESID 40 (L): HA 5.122 5.122 4.562 0.560 RESID 40 (L): CA 50.156 50.156 53.789 -3.634 RESID 40 (L): CB 42.172 42.172 42.208 -0.036 RESID 40 (L): H 7.901 7.901 8.380 -0.479 RESID 41 (Y): N 117.843 117.843 118.786 -0.943 RESID 41 (Y): HA 5.303 5.303 5.091 0.212 RESID 41 (Y): CA 53.394 53.394 56.644 -3.250 RESID 41 (Y): CB 39.419 39.419 41.373 -1.954 RESID 41 (Y): H 9.109 9.109 9.290 -0.181 RESID 42 (N): N 117.689 117.689 120.171 -2.482 RESID 42 (N): HA 4.984 4.984 4.805 0.179 RESID 42 (N): CA 48.001 48.001 52.366 -4.365 RESID 42 (N): CB 36.514 36.514 39.523 -3.009 RESID 42 (N): H 8.239 8.239 9.034 -0.795 RESID 43 (D): N 116.760 116.760 119.044 -2.284 RESID 43 (D): HA 4.170 4.170 4.634 -0.464 RESID 43 (D): CA 53.123 53.123 54.348 -1.225 RESID 43 (D): CB 37.355 37.355 40.109 -2.754 RESID 43 (D): H 8.650 8.650 8.916 -0.266 RESID 44 (K): N 118.108 118.108 117.622 0.486 RESID 44 (K): HA 4.359 4.359 4.448 -0.089 RESID 44 (K): CA 52.676 52.676 55.914 -3.238 RESID 44 (K): CB 30.170 30.170 33.317 -3.147 RESID 44 (K): H 7.505 7.505 7.985 -0.480 RESID 45 (G): N 108.163 108.163 108.502 -0.339 RESID 45 (G): CA 42.988 42.988 45.267 -2.279 RESID 45 (G): H 8.117 8.117 8.066 0.051 RESID 46 (E): N 120.173 120.173 118.923 1.250 RESID 46 (E): HA 4.345 4.345 4.885 -0.540 RESID 46 (E): CA 52.409 52.409 54.778 -2.369 RESID 46 (E): CB 27.408 27.408 31.609 -4.201 RESID 46 (E): H 7.884 7.884 8.051 -0.167 RESID 47 (Y): N 123.803 123.803 120.481 3.322 RESID 47 (Y): HA 4.351 4.351 4.133 0.218 RESID 47 (Y): CA 54.317 54.317 57.653 -3.336 RESID 47 (Y): CB 35.858 35.858 38.680 -2.822 RESID 47 (Y): H 8.710 8.710 8.645 0.065 RESID 48 (I): N 123.458 123.458 117.042 6.416 RESID 48 (I): HA 4.173 4.173 4.350 -0.177 RESID 48 (I): CA 58.314 58.314 60.764 -2.450 RESID 48 (I): CB 36.129 36.129 39.149 -3.020 RESID 48 (I): H 8.416 8.416 8.765 -0.349 RESID 49 (G): N 107.257 107.257 110.051 -2.794 RESID 49 (G): CA 41.367 41.367 45.711 -4.344 RESID 49 (G): H 5.472 5.472 7.638 -2.166 RESID 50 (D): N 116.887 116.887 115.860 1.027 RESID 50 (D): HA 5.043 5.043 4.758 0.285 RESID 50 (D): CA 50.588 50.588 53.863 -3.275 RESID 50 (D): CB 37.448 37.448 42.465 -5.017 RESID 50 (D): H 8.234 8.234 8.568 -0.334 RESID 51 (S): N 112.664 112.664 113.149 -0.485 RESID 51 (S): HA 4.439 4.439 5.076 -0.637 RESID 51 (S): CA 55.489 55.489 57.817 -2.328 RESID 51 (S): CB 61.559 61.559 65.816 -4.257 RESID 51 (S): H 7.689 7.689 7.535 0.154 RESID 52 (Y): N 122.672 122.672 119.470 3.202 RESID 52 (Y): HA 4.732 4.732 4.742 -0.010 RESID 52 (Y): CA 55.168 55.168 57.855 -2.687 RESID 52 (Y): CB 38.599 38.599 38.939 -0.340 RESID 52 (Y): H 8.231 8.231 8.033 0.198 RESID 53 (S): N 123.803 123.803 116.999 6.804 RESID 53 (S): HA 5.429 5.429 5.269 0.160 RESID 53 (S): CA 53.508 53.508 57.606 -4.098 RESID 53 (S): CB 61.674 61.674 64.707 -3.033 RESID 53 (S): H 8.008 8.008 8.610 -0.602 RESID 54 (A): N 125.516 125.516 128.504 -2.988 RESID 54 (A): HA 4.289 4.289 4.551 -0.262 RESID 54 (A): CA 49.097 49.097 51.656 -2.559 RESID 54 (A): CB 20.259 20.259 20.567 -0.307 RESID 54 (A): H 8.089 8.089 8.573 -0.484 RESID 55 (Q): N 118.838 118.838 120.902 -2.064 RESID 55 (Q): HA 4.975 4.975 5.084 -0.109 RESID 55 (Q): CA 52.306 52.306 53.901 -1.595 RESID 55 (Q): CB 26.138 26.138 31.341 -5.203 RESID 55 (Q): H 8.100 8.100 8.535 -0.435 RESID 56 (I): N 124.748 124.748 127.955 -3.207 RESID 56 (I): HA 4.246 4.246 4.044 0.202 RESID 56 (I): CA 57.529 57.529 61.078 -3.550 RESID 56 (I): CB 34.915 34.915 35.520 -0.605 RESID 56 (I): H 8.910 8.910 8.869 0.041 RESID 57 (R): N 127.183 127.183 124.949 2.234 RESID 57 (R): HA 4.777 4.777 4.647 0.130 RESID 57 (R): CA 52.455 52.455 54.207 -1.752 RESID 57 (R): CB 28.839 28.839 30.518 -1.679 RESID 57 (R): H 8.979 8.979 8.217 0.762 RESID 58 (T): N 109.995 109.995 110.295 -0.300 RESID 58 (T): HA 4.529 4.529 4.594 -0.065 RESID 58 (T): CA 57.124 57.124 59.921 -2.797 RESID 58 (T): CB 68.143 68.143 72.266 -4.123 RESID 58 (T): H 7.150 7.150 7.373 -0.223 RESID 59 (A): N 123.143 123.143 122.136 1.007 RESID 59 (A): HA 4.167 4.167 4.309 -0.142 RESID 59 (A): CA 52.603 52.603 54.312 -1.709 RESID 59 (A): CB 16.910 16.910 18.990 -2.080 RESID 59 (A): H 8.531 8.531 8.557 -0.026 RESID 60 (T): N 105.988 105.988 109.362 -3.374 RESID 60 (T): HA 5.471 5.471 5.078 0.393 RESID 60 (T): CA 56.904 56.904 61.322 -4.418 RESID 60 (T): CB 69.111 69.111 70.667 -1.556 RESID 60 (T): H 7.521 7.521 7.549 -0.028 RESID 61 (M): N 124.706 124.706 119.630 5.076 RESID 61 (M): HA 4.641 4.641 4.861 -0.220 RESID 61 (M): CA 52.883 52.883 54.844 -1.961 RESID 61 (M): CB 32.345 32.345 37.228 -4.883 RESID 61 (M): H 8.758 8.758 8.948 -0.190 RESID 62 (S): N 117.004 117.004 116.220 0.784 RESID 62 (S): HA 5.551 5.551 5.435 0.116 RESID 62 (S): CA 54.255 54.255 57.620 -3.365 RESID 62 (S): CB 64.130 64.130 66.391 -2.262 RESID 62 (S): H 8.164 8.164 8.573 -0.409 RESID 63 (C): N 120.270 120.270 118.936 1.334 RESID 63 (C): HA 5.075 5.075 5.199 -0.124 RESID 63 (C): CA 54.676 54.676 57.689 -3.013 RESID 63 (C): CB 28.679 28.679 31.826 -3.147 RESID 63 (C): H 8.537 8.537 8.860 -0.323 RESID 64 (C): N 120.868 120.868 119.574 1.294 RESID 64 (C): HA 5.918 5.918 5.708 0.210 RESID 64 (C): CA 53.204 53.204 55.772 -2.568 RESID 64 (C): CB 30.216 30.216 31.925 -1.709 RESID 64 (C): H 9.307 9.307 9.227 0.080 RESID 65 (T): N 109.830 109.830 111.833 -2.003 RESID 65 (T): HA 5.426 5.426 4.840 0.586 RESID 65 (T): CA 58.465 58.465 60.095 -1.630 RESID 65 (T): CB 69.665 69.665 71.249 -1.585 RESID 65 (T): H 8.447 8.447 8.170 0.277 RESID 66 (N): N 114.459 114.459 116.915 -2.456 RESID 66 (N): HA 4.656 4.656 4.277 0.379 RESID 66 (N): CA 49.879 49.879 52.611 -2.732 RESID 66 (N): CB 36.267 36.267 38.582 -2.315 RESID 66 (N): H 9.300 9.300 8.547 0.753 RESID 67 (G): N 103.647 103.647 103.921 -0.274 RESID 67 (G): CA 43.796 43.796 44.828 -1.032 RESID 67 (G): H 8.237 8.237 8.539 -0.302 RESID 69 (A): N 121.911 121.911 123.674 -1.763 RESID 69 (A): HA 4.244 4.244 4.392 -0.148 RESID 69 (A): CA 49.758 49.758 51.388 -1.630 RESID 69 (A): CB 17.376 17.376 21.120 -3.744 RESID 69 (A): H 7.677 7.677 7.627 0.050 RESID 70 (F): N 114.118 114.118 116.550 -2.432 RESID 70 (F): HA 4.965 4.965 4.966 -0.001 RESID 70 (F): CA 53.129 53.129 58.064 -4.935 RESID 70 (F): CB 37.917 37.917 42.509 -4.592 RESID 70 (F): H 8.549 8.549 8.498 0.051 RESID 71 (F): N 110.252 110.252 114.971 -4.719 RESID 71 (F): HA 4.247 4.247 4.873 -0.626 RESID 71 (F): CA 54.475 54.475 56.094 -1.619 RESID 71 (F): CB 38.123 38.123 41.429 -3.306 RESID 71 (F): H 6.617 6.617 7.406 -0.789 RESID 72 (M): N 118.637 118.637 118.300 0.337 RESID 72 (M): HA 4.800 4.800 4.713 0.087 RESID 72 (M): CA 53.108 53.108 54.314 -1.206 RESID 72 (M): CB 35.826 35.826 36.641 -0.815 RESID 72 (M): H 8.162 8.162 8.221 -0.059 RESID 73 (T): N 117.278 117.278 115.373 1.905 RESID 73 (T): HA 5.018 5.018 4.883 0.135 RESID 73 (T): CA 58.316 58.316 60.890 -2.574 RESID 73 (T): CB 69.118 69.118 71.588 -2.470 RESID 73 (T): H 9.220 9.220 8.488 0.732 RESID 74 (C): N 124.101 124.101 124.653 -0.552 RESID 74 (C): HA 5.076 5.076 5.453 -0.377 RESID 74 (C): CA 54.219 54.219 58.070 -3.851 RESID 74 (C): CB 27.012 27.012 29.079 -2.067 RESID 74 (C): H 8.958 8.958 8.885 0.073 RESID 75 (A): N 132.901 132.901 129.551 3.350 RESID 75 (A): HA 4.975 4.975 5.404 -0.429 RESID 75 (A): CA 47.826 47.826 50.371 -2.545 RESID 75 (A): CB 18.111 18.111 22.605 -4.494 RESID 75 (A): H 8.834 8.834 8.124 0.710 RESID 76 (G): N 110.691 110.691 109.222 1.469 RESID 76 (G): CA 41.784 41.784 45.014 -3.230 RESID 76 (G): H 8.265 8.265 7.727 0.538 RESID 77 (S): N 115.145 115.145 113.440 1.705 RESID 77 (S): HA 4.980 4.980 4.914 0.066 RESID 77 (S): CA 54.022 54.022 57.285 -3.263 RESID 77 (S): CB 62.987 62.987 66.984 -3.997 RESID 77 (S): H 8.723 8.723 8.501 0.222 RESID 78 (V): N 124.775 124.775 119.192 5.583 RESID 78 (V): HA 4.634 4.634 4.979 -0.345 RESID 78 (V): CA 58.437 58.437 59.910 -1.473 RESID 78 (V): CB 32.177 32.177 35.958 -3.781 RESID 78 (V): H 8.963 8.963 8.643 0.320 RESID 79 (S): N 118.951 118.951 121.654 -2.703 RESID 79 (S): HA 5.619 5.619 5.241 0.378 RESID 79 (S): CA 53.011 53.011 57.381 -4.370 RESID 79 (S): CB 64.197 64.197 66.841 -2.644 RESID 79 (S): H 8.661 8.661 8.711 -0.050 RESID 80 (S): N 114.750 114.750 115.446 -0.696 RESID 80 (S): HA 4.439 4.439 4.924 -0.485 RESID 80 (S): CA 56.198 56.198 56.085 0.113 RESID 80 (S): CB 63.490 63.490 64.494 -1.004 RESID 80 (S): H 8.563 8.563 8.878 -0.315 RESID 81 (I): N 120.003 120.003 119.577 0.426 RESID 81 (I): HA 4.576 4.576 4.584 -0.008 RESID 81 (I): CA 57.951 57.951 59.742 -1.790 RESID 81 (I): CB 36.011 36.011 37.049 -1.038 RESID 81 (I): H 8.366 8.366 8.583 -0.217 RESID 82 (S): N 119.139 119.139 117.264 1.875 RESID 82 (S): HA 4.158 4.158 4.555 -0.397 RESID 82 (S): CA 56.910 56.910 56.913 -0.003 RESID 82 (S): CB 62.055 62.055 64.983 -2.928 RESID 82 (S): H 8.204 8.204 7.738 0.466 RESID 83 (E): N 118.350 118.350 120.469 -2.119 RESID 83 (E): HA 4.133 4.133 4.280 -0.147 RESID 83 (E): CA 53.267 53.267 56.222 -2.955 RESID 83 (E): CB 27.763 27.763 30.256 -2.493 RESID 83 (E): H 8.381 8.381 8.569 -0.188 RESID 84 (A): N 121.665 121.665 123.158 -1.493 RESID 84 (A): HA 3.542 3.542 3.987 -0.445 RESID 84 (A): CA 50.621 50.621 53.652 -3.031 RESID 84 (A): CB 16.540 16.540 18.776 -2.236 RESID 84 (A): H 8.482 8.482 8.426 0.056 RESID 85 (G): N 108.356 108.356 107.562 0.794 RESID 85 (G): CA 42.955 42.955 45.209 -2.254 RESID 85 (G): H 8.078 8.078 8.631 -0.553 RESID 86 (K): N 121.491 121.491 121.531 -0.040 RESID 86 (K): HA 4.638 4.638 4.311 0.327 RESID 86 (K): CA 51.073 51.073 56.725 -5.652 RESID 86 (K): CB 29.750 29.750 33.103 -3.353 RESID 86 (K): H 8.225 8.225 7.935 0.290 RESID 87 (R): N 121.874 121.874 117.934 3.940 RESID 87 (R): HA 5.673 5.673 5.479 0.194 RESID 87 (R): CA 52.139 52.139 54.714 -2.575 RESID 87 (R): CB 32.163 32.163 34.233 -2.070 RESID 87 (R): H 9.979 9.979 8.481 1.498 RESID 88 (L): N 125.264 125.264 119.965 5.299 RESID 88 (L): HA 4.562 4.562 4.874 -0.312 RESID 88 (L): CA 50.284 50.284 54.785 -4.502 RESID 88 (L): CB 42.309 42.309 45.952 -3.643 RESID 88 (L): H 8.756 8.756 8.585 0.171 RESID 89 (H): N 125.453 125.453 126.219 -0.766 RESID 89 (H): HA 5.188 5.188 5.141 0.047 RESID 89 (H): CA 51.389 51.389 54.183 -2.794 RESID 89 (H): CB 27.731 27.731 31.298 -3.567 RESID 89 (H): H 8.910 8.910 8.418 0.492 RESID 90 (I): N 126.486 126.486 128.034 -1.548 RESID 90 (I): HA 5.020 5.020 4.462 0.558 RESID 90 (I): CA 55.642 55.642 60.273 -4.631 RESID 90 (I): CB 38.696 38.696 37.682 1.014 RESID 90 (I): H 8.689 8.689 7.862 0.827 RESID 91 (T): N 123.200 123.200 122.467 0.733 RESID 91 (T): HA 5.017 5.017 4.954 0.063 RESID 91 (T): CA 58.555 58.555 61.362 -2.807 RESID 91 (T): CB 68.702 68.702 71.084 -2.382 RESID 91 (T): H 8.636 8.636 8.375 0.261 RESID 92 (V): N 127.071 127.071 121.548 5.523 RESID 92 (V): HA 5.018 5.018 4.961 0.057 RESID 92 (V): CA 57.969 57.969 60.609 -2.640 RESID 92 (V): CB 31.323 31.323 33.758 -2.435 RESID 92 (V): H 9.162 9.162 8.922 0.240 RESID 93 (I): N 127.095 127.095 124.312 2.783 RESID 93 (I): HA 4.461 4.461 4.993 -0.532 RESID 93 (I): CA 57.972 57.972 59.523 -1.551 RESID 93 (I): CB 38.929 38.929 42.455 -3.526 RESID 93 (I): H 9.313 9.313 9.057 0.256 RESID 94 (G): N 111.893 111.893 110.647 1.246 RESID 94 (G): CA 41.781 41.781 44.344 -2.563 RESID 94 (G): H 8.577 8.577 8.776 -0.199 RESID 95 (Y): N 123.099 123.099 120.849 2.250 RESID 95 (Y): HA 5.399 5.399 5.515 -0.116 RESID 95 (Y): CA 54.052 54.052 56.119 -2.067 RESID 95 (Y): CB 41.285 41.285 43.805 -2.520 RESID 95 (Y): H 9.640 9.640 9.253 0.387 RESID 96 (I): N 116.705 116.705 121.433 -4.728 RESID 96 (I): HA 4.208 4.208 3.834 0.374 RESID 96 (I): CA 58.977 58.977 60.817 -1.840 RESID 96 (I): CB 37.245 37.245 38.142 -0.897 RESID 96 (I): H 8.270 8.270 8.842 -0.572 RESID 97 (D): N 130.442 130.442 128.387 2.055 RESID 97 (D): HA 4.165 4.165 4.341 -0.176 RESID 97 (D): CA 53.736 53.736 57.284 -3.548 RESID 97 (D): CB 36.870 36.870 40.225 -3.355 RESID 97 (D): H 9.849 9.849 8.845 1.004 RESID 98 (D): N 114.957 114.957 118.910 -3.953 RESID 98 (D): HA 4.694 4.694 4.781 -0.087 RESID 98 (D): CB 36.266 36.266 43.077 -6.811 RESID 98 (D): H 8.355 8.355 8.351 0.004 RESID 99 (K): N 121.680 121.680 120.851 0.829 RESID 99 (K): HA 4.590 4.590 4.671 -0.081 RESID 99 (K): CA 52.354 52.354 55.091 -2.737 RESID 99 (K): CB 30.958 30.958 34.310 -3.352 RESID 99 (K): H 8.049 8.049 7.958 0.091 RESID 100 (E): N 127.574 127.574 126.349 1.225 RESID 100 (E): HA 3.804 3.804 3.843 -0.039 RESID 100 (E): CA 54.562 54.562 56.613 -2.051 RESID 100 (E): CB 26.808 26.808 29.607 -2.799 RESID 100 (E): H 8.839 8.839 8.907 -0.068 RESID 101 (V): N 120.606 120.606 121.436 -0.830 RESID 101 (V): HA 4.534 4.534 4.412 0.122 RESID 101 (V): CA 58.379 58.379 61.740 -3.361 RESID 101 (V): CB 31.223 31.223 33.491 -2.268 RESID 101 (V): H 8.997 8.997 8.358 0.639 RESID 102 (N): N 118.568 118.568 119.805 -1.237 RESID 102 (N): HA 4.782 4.782 5.012 -0.230 RESID 102 (N): CA 50.154 50.154 52.804 -2.650 RESID 102 (N): CB 38.848 38.848 41.726 -2.878 RESID 102 (N): H 7.598 7.598 7.506 0.092 RESID 103 (R): N 120.366 120.366 119.709 0.657 RESID 103 (R): HA 5.051 5.051 5.417 -0.366 RESID 103 (R): CA 52.900 52.900 55.029 -2.129 RESID 103 (R): CB 31.710 31.710 33.291 -1.581 RESID 103 (R): H 8.155 8.155 8.356 -0.201 RESID 104 (L): N 128.859 128.859 117.111 11.748 RESID 104 (L): HA 4.553 4.553 4.964 -0.411 RESID 104 (L): CA 51.272 51.272 53.905 -2.633 RESID 104 (L): CB 43.549 43.549 46.033 -2.484 RESID 104 (L): H 9.271 9.271 8.844 0.427 RESID 105 (E): N 125.663 125.663 119.028 6.635 RESID 105 (E): HA 5.179 5.179 5.084 0.095 RESID 105 (E): CA 51.966 51.966 55.303 -3.337 RESID 105 (E): CB 29.358 29.358 32.910 -3.552 RESID 105 (E): H 8.346 8.346 8.466 -0.120 RESID 106 (K): N 123.659 123.659 120.484 3.175 RESID 106 (K): HA 4.281 4.281 4.394 -0.113 RESID 106 (K): CA 51.118 51.118 54.682 -3.564 RESID 106 (K): CB 34.761 34.761 36.215 -1.454 RESID 106 (K): H 8.526 8.526 8.209 0.317 RESID 107 (E): N 121.917 121.917 119.576 2.341 RESID 107 (E): HA 4.949 4.949 5.119 -0.170 RESID 107 (E): CA 51.404 51.404 54.659 -3.255 RESID 107 (E): CB 29.906 29.906 32.076 -2.170 RESID 107 (E): H 7.773 7.773 7.942 -0.169 RESID 108 (Y): N 124.981 124.981 123.205 1.776 RESID 108 (Y): HA 4.720 4.720 4.848 -0.128 RESID 108 (Y): CA 54.188 54.188 56.754 -2.566 RESID 108 (Y): CB 39.101 39.101 42.871 -3.770 RESID 108 (Y): H 9.031 9.031 8.689 0.342 RESID 109 (I): N 121.680 121.680 119.707 1.973 RESID 109 (I): HA 5.471 5.471 5.029 0.442 RESID 109 (I): CA 56.592 56.592 60.111 -3.519 RESID 109 (I): CB 38.728 38.728 42.574 -3.846 RESID 109 (I): H 8.475 8.475 8.443 0.032 RESID 110 (T): N 117.537 117.537 115.824 1.713 RESID 110 (T): HA 4.521 4.521 4.566 -0.045 RESID 110 (T): CA 59.337 59.337 61.580 -2.243 RESID 110 (T): CB 67.143 67.143 70.275 -3.132 RESID 110 (T): H 9.180 9.180 8.779 0.401 RESID 111 (D): N 122.428 122.428 124.488 -2.060 RESID 111 (D): HA 4.721 4.721 4.781 -0.060 RESID 111 (D): CA 50.135 50.135 53.772 -3.637 RESID 111 (D): CB 39.613 39.613 40.401 -0.788 RESID 111 (D): H 9.342 9.342 8.833 0.509 RESID 112 (G): N 110.714 110.714 107.569 3.145 RESID 112 (G): CA 43.084 43.084 44.909 -1.825 RESID 112 (G): H 8.333 8.333 8.285 0.048 RESID 113 (N): N 119.462 119.462 118.875 0.587 RESID 113 (N): HA 4.926 4.926 4.777 0.149 RESID 113 (N): CA 49.373 49.373 52.957 -3.584 RESID 113 (N): CB 37.377 37.377 38.869 -1.492 RESID 113 (N): H 8.210 8.210 8.050 0.160 RESID 114 (T): N 117.962 117.962 115.961 2.001 RESID 114 (T): HA 4.136 4.136 4.190 -0.054 RESID 114 (T): CA 62.066 62.066 63.242 -1.176 RESID 114 (T): CB 66.489 66.489 68.966 -2.477 RESID 114 (T): H 8.436 8.436 8.344 0.092 RESID 115 (L): N 132.998 132.998 129.361 3.637 RESID 115 (L): HA 4.607 4.607 4.426 0.181 RESID 115 (L): CA 52.335 52.335 55.502 -3.167 RESID 115 (L): CB 41.546 41.546 43.006 -1.460 RESID 115 (L): H 8.789 8.789 7.895 0.894 RESID 116 (I): N 126.586 126.586 122.597 3.989 RESID 116 (I): HA 4.784 4.784 5.037 -0.253 RESID 116 (I): CA 58.270 58.270 59.727 -1.456 RESID 116 (I): CB 37.909 37.909 42.668 -4.759 RESID 116 (I): H 8.637 8.637 8.163 0.474 RESID 117 (E): N 127.084 127.084 121.282 5.802 RESID 117 (E): HA 4.830 4.830 4.768 0.062 RESID 117 (E): CA 51.847 51.847 54.910 -3.063 RESID 117 (E): CB 32.299 32.299 34.755 -2.456 RESID 117 (E): H 8.933 8.933 8.768 0.165 RESID 118 (T): N 110.826 110.826 112.499 -1.673 RESID 118 (T): HA 5.190 5.190 4.427 0.763 RESID 118 (T): CA 57.036 57.036 60.648 -3.612 RESID 118 (T): CB 69.888 69.888 70.285 -0.397 RESID 118 (T): H 8.664 8.664 8.414 0.250 RESID 119 (F): N 115.915 115.915 118.332 -2.417 RESID 119 (F): HA 4.999 4.999 4.909 0.090 RESID 119 (F): CA 53.804 53.804 56.708 -2.904 RESID 119 (F): CB 39.787 39.787 41.447 -1.660 RESID 119 (F): H 8.087 8.087 7.385 0.702 RESID 120 (S): N 114.953 114.953 115.172 -0.219 RESID 120 (S): HA 5.383 5.383 5.212 0.171 RESID 120 (S): CA 55.192 55.192 58.190 -2.998 RESID 120 (S): CB 62.113 62.113 65.642 -3.529 RESID 120 (S): H 8.627 8.627 8.494 0.133 RESID 121 (V): N 124.122 124.122 126.121 -1.999 RESID 121 (V): HA 4.349 4.349 4.468 -0.119 RESID 121 (V): CA 59.005 59.005 62.020 -3.015 RESID 121 (V): CB 34.127 34.127 33.796 0.331 RESID 121 (V): H 8.866 8.866 8.972 -0.106 RESID 122 (S): N 119.703 119.703 122.336 -2.633 RESID 122 (S): HA 5.598 5.598 5.089 0.509 RESID 122 (S): CA 53.065 53.065 58.133 -5.068 RESID 122 (S): CB 63.442 63.442 64.758 -1.316 RESID 122 (S): H 8.334 8.334 8.752 -0.418 RESID 123 (T): N 113.276 113.276 113.248 0.028 RESID 123 (T): HA 4.093 4.093 4.395 -0.302 RESID 123 (T): CA 60.143 60.143 62.854 -2.711 RESID 123 (T): CB 64.437 64.437 69.801 -5.364 RESID 123 (T): H 8.898 8.898 8.870 0.028 RESID 124 (K): N 119.191 119.191 121.156 -1.965 RESID 124 (K): HA 4.324 4.324 4.525 -0.201 RESID 124 (K): CA 53.486 53.486 56.564 -3.078 RESID 124 (K): CB 32.376 32.376 34.905 -2.529 RESID 124 (K): H 7.569 7.569 7.991 -0.422 RESID 125 (E): N 124.243 124.243 123.864 0.379 RESID 125 (E): HA 4.255 4.255 4.504 -0.249 RESID 125 (E): CA 53.830 53.830 56.115 -2.285 RESID 125 (E): CB 27.674 27.674 31.101 -3.427 RESID 125 (E): H 8.359 8.359 8.145 0.214 N HA C CA CB H RESID 3 (S): -2.023 -0.348 ----- -2.123 -3.941 0.672 RESID 4 (D): 0.597 -0.385 ----- -2.033 -2.474 -0.678 RESID 5 (F): -1.565 -0.345 ----- -2.710 -2.937 0.329 RESID 6 (Q): -3.459 -0.252 ----- -2.516 -3.212 -0.349 RESID 7 (T): -0.225 0.393 ----- -2.952 -2.858 -0.322 RESID 8 (G): 2.892 ----- ----- -1.814 ----- 0.891 RESID 9 (I): -4.452 -0.696 ----- -1.454 -1.490 0.077 RESID 10 (H): 6.606 0.405 ----- -3.482 0.092 0.080 RESID 11 (K): 3.080 0.018 ----- -2.142 -1.501 0.312 RESID 12 (I): 2.617 0.138 ----- -2.977 -2.461 -0.409 RESID 13 (V): 0.764 -0.027 ----- -3.021 -2.204 -0.005 RESID 14 (I): -0.386 0.108 ----- -2.555 -2.815 0.019 RESID 15 (Q): 1.122 0.400 ----- -2.989 -3.093 0.428 RESID 16 (Q): 1.909 0.641 ----- -4.108 -2.770 0.184 RESID 17 (S): -0.371 -0.187 ----- -2.436 -1.851 0.582 RESID 18 (G): -1.104 ----- ----- -3.426 ----- 0.437 RESID 19 (D): 3.079 0.030 ----- -2.163 -4.515 1.328 RESID 20 (T): -3.282 -1.071 ----- 1.785 -4.999 -0.347 RESID 21 (D): -3.522 -0.149 ----- -3.451 -3.818 0.133 RESID 22 (S): 0.854 -0.256 ----- -1.374 -2.708 -0.825 RESID 23 (F): 0.981 -0.214 ----- -2.914 -1.582 -0.108 RESID 24 (E): -1.536 -0.206 ----- -2.593 -2.726 -0.108 RESID 25 (V): 9.148 0.125 ----- -3.088 -3.174 1.168 RESID 26 (S): 0.205 -0.044 ----- -2.651 -2.903 -0.050 RESID 27 (V): -2.282 0.592 ----- -3.839 0.206 -0.594 RESID 28 (S): -4.424 0.877 ----- -4.938 -1.581 -0.163 RESID 29 (I): 0.941 0.579 ----- -3.061 -1.380 0.875 RESID 30 (G): -0.417 ----- ----- -2.105 ----- 0.365 RESID 31 (G): 3.608 ----- ----- -2.018 ----- 1.688 RESID 32 (A): 1.673 -0.288 ----- -2.312 -2.043 -0.016 RESID 33 (D): 2.749 -0.989 ----- -3.806 -3.109 -0.075 RESID 34 (K): -3.880 -0.290 ----- 0.233 -1.333 -0.354 RESID 35 (G): -3.922 ----- ----- -1.892 ----- 0.138 RESID 36 (G): 2.610 ----- ----- -4.033 ----- -0.087 RESID 37 (P): ----- -0.125 ----- -2.213 -2.982 ----- RESID 38 (A): 0.588 -0.353 ----- -2.660 -2.567 -0.514 RESID 39 (K): -5.203 -0.078 ----- -1.248 -0.421 -0.160 RESID 40 (L): -5.084 0.560 ----- -3.634 -0.036 -0.479 RESID 41 (Y): -0.943 0.212 ----- -3.250 -1.954 -0.181 RESID 42 (N): -2.482 0.179 ----- -4.365 -3.009 -0.795 RESID 43 (D): -2.284 -0.464 ----- -1.225 -2.754 -0.266 RESID 44 (K): 0.486 -0.089 ----- -3.238 -3.147 -0.480 RESID 45 (G): -0.339 ----- ----- -2.279 ----- 0.051 RESID 46 (E): 1.250 -0.540 ----- -2.369 -4.201 -0.167 RESID 47 (Y): 3.322 0.218 ----- -3.336 -2.822 0.065 RESID 48 (I): 6.416 -0.177 ----- -2.450 -3.020 -0.349 RESID 49 (G): -2.794 ----- ----- -4.344 ----- -2.166 RESID 50 (D): 1.027 0.285 ----- -3.275 -5.017 -0.334 RESID 51 (S): -0.485 -0.637 ----- -2.328 -4.257 0.154 RESID 52 (Y): 3.202 -0.010 ----- -2.687 -0.340 0.198 RESID 53 (S): 6.804 0.160 ----- -4.098 -3.033 -0.602 RESID 54 (A): -2.988 -0.262 ----- -2.559 -0.307 -0.484 RESID 55 (Q): -2.064 -0.109 ----- -1.595 -5.203 -0.435 RESID 56 (I): -3.207 0.202 ----- -3.550 -0.605 0.041 RESID 57 (R): 2.234 0.130 ----- -1.752 -1.679 0.762 RESID 58 (T): -0.300 -0.065 ----- -2.797 -4.123 -0.223 RESID 59 (A): 1.007 -0.142 ----- -1.709 -2.080 -0.026 RESID 60 (T): -3.374 0.393 ----- -4.418 -1.556 -0.028 RESID 61 (M): 5.076 -0.220 ----- -1.961 -4.883 -0.190 RESID 62 (S): 0.784 0.116 ----- -3.365 -2.262 -0.409 RESID 63 (C): 1.334 -0.124 ----- -3.013 -3.147 -0.323 RESID 64 (C): 1.294 0.210 ----- -2.568 -1.709 0.080 RESID 65 (T): -2.003 0.586 ----- -1.630 -1.585 0.277 RESID 66 (N): -2.456 0.379 ----- -2.732 -2.315 0.753 RESID 67 (G): -0.274 ----- ----- -1.032 ----- -0.302 RESID 69 (A): -1.763 -0.148 ----- -1.630 -3.744 0.050 RESID 70 (F): -2.432 -0.001 ----- -4.935 -4.592 0.051 RESID 71 (F): -4.719 -0.626 ----- -1.619 -3.306 -0.789 RESID 72 (M): 0.337 0.087 ----- -1.206 -0.815 -0.059 RESID 73 (T): 1.905 0.135 ----- -2.574 -2.470 0.732 RESID 74 (C): -0.552 -0.377 ----- -3.851 -2.067 0.073 RESID 75 (A): 3.350 -0.429 ----- -2.545 -4.494 0.710 RESID 76 (G): 1.469 ----- ----- -3.230 ----- 0.538 RESID 77 (S): 1.705 0.066 ----- -3.263 -3.997 0.222 RESID 78 (V): 5.583 -0.345 ----- -1.473 -3.781 0.320 RESID 79 (S): -2.703 0.378 ----- -4.370 -2.644 -0.050 RESID 80 (S): -0.696 -0.485 ----- 0.113 -1.004 -0.315 RESID 81 (I): 0.426 -0.008 ----- -1.790 -1.038 -0.217 RESID 82 (S): 1.875 -0.397 ----- -0.003 -2.928 0.466 RESID 83 (E): -2.119 -0.147 ----- -2.955 -2.493 -0.188 RESID 84 (A): -1.493 -0.445 ----- -3.031 -2.236 0.056 RESID 85 (G): 0.794 ----- ----- -2.254 ----- -0.553 RESID 86 (K): -0.040 0.327 ----- -5.652 -3.353 0.290 RESID 87 (R): 3.940 0.194 ----- -2.575 -2.070 1.498 RESID 88 (L): 5.299 -0.312 ----- -4.502 -3.643 0.171 RESID 89 (H): -0.766 0.047 ----- -2.794 -3.567 0.492 RESID 90 (I): -1.548 0.558 ----- -4.631 1.014 0.827 RESID 91 (T): 0.733 0.063 ----- -2.807 -2.382 0.261 RESID 92 (V): 5.523 0.057 ----- -2.640 -2.435 0.240 RESID 93 (I): 2.783 -0.532 ----- -1.551 -3.526 0.256 RESID 94 (G): 1.246 ----- ----- -2.563 ----- -0.199 RESID 95 (Y): 2.250 -0.116 ----- -2.067 -2.520 0.387 RESID 96 (I): -4.728 0.374 ----- -1.840 -0.897 -0.572 RESID 97 (D): 2.055 -0.176 ----- -3.548 -3.355 1.004 RESID 98 (D): -3.953 -0.087 ----- ----- -6.811 0.004 RESID 99 (K): 0.829 -0.081 ----- -2.737 -3.352 0.091 RESID 100 (E): 1.225 -0.039 ----- -2.051 -2.799 -0.068 RESID 101 (V): -0.830 0.122 ----- -3.361 -2.268 0.639 RESID 102 (N): -1.237 -0.230 ----- -2.650 -2.878 0.092 RESID 103 (R): 0.657 -0.366 ----- -2.129 -1.581 -0.201 RESID 104 (L): 11.748 -0.411 ----- -2.633 -2.484 0.427 RESID 105 (E): 6.635 0.095 ----- -3.337 -3.552 -0.120 RESID 106 (K): 3.175 -0.113 ----- -3.564 -1.454 0.317 RESID 107 (E): 2.341 -0.170 ----- -3.255 -2.170 -0.169 RESID 108 (Y): 1.776 -0.128 ----- -2.566 -3.770 0.342 RESID 109 (I): 1.973 0.442 ----- -3.519 -3.846 0.032 RESID 110 (T): 1.713 -0.045 ----- -2.243 -3.132 0.401 RESID 111 (D): -2.060 -0.060 ----- -3.637 -0.788 0.509 RESID 112 (G): 3.145 ----- ----- -1.825 ----- 0.048 RESID 113 (N): 0.587 0.149 ----- -3.584 -1.492 0.160 RESID 114 (T): 2.001 -0.054 ----- -1.176 -2.477 0.092 RESID 115 (L): 3.637 0.181 ----- -3.167 -1.460 0.894 RESID 116 (I): 3.989 -0.253 ----- -1.456 -4.759 0.474 RESID 117 (E): 5.802 0.062 ----- -3.063 -2.456 0.165 RESID 118 (T): -1.673 0.763 ----- -3.612 -0.397 0.250 RESID 119 (F): -2.417 0.090 ----- -2.904 -1.660 0.702 RESID 120 (S): -0.219 0.171 ----- -2.998 -3.529 0.133 RESID 121 (V): -1.999 -0.119 ----- -3.015 0.331 -0.106 RESID 122 (S): -2.633 0.509 ----- -5.068 -1.316 -0.418 RESID 123 (T): 0.028 -0.302 ----- -2.711 -5.364 0.028 RESID 124 (K): -1.965 -0.201 ----- -3.078 -2.529 -0.422 RESID 125 (E): 0.379 -0.249 ----- -2.285 -3.427 0.214 DATA CS_STAT_INFO N RMS: 3.070 ppm Count: 121 Average Difference: -0.475 +/- 3.045 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 109 Average Difference: 0.035 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.899 ppm Count: 122 Average Difference: 2.686 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 2.893 ppm Count: 110 Average Difference: 2.563 +/- 1.348 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 121 Average Difference: -0.073 +/- 0.507 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.960 -1.262 RESID 2 (A): CB 16.688 16.688 20.755 -4.067 RESID 3 (S): N 113.663 113.663 113.132 0.531 RESID 3 (S): HA 4.296 4.296 4.306 -0.011 RESID 3 (S): CA 55.573 55.573 57.860 -2.287 RESID 3 (S): CB 60.888 60.888 63.631 -2.743 RESID 3 (S): H 8.301 8.301 8.450 -0.149 RESID 4 (D): N 121.532 121.532 121.239 0.293 RESID 4 (D): HA 4.394 4.394 4.584 -0.190 RESID 4 (D): CA 51.748 51.748 53.319 -1.571 RESID 4 (D): CB 38.614 38.614 38.721 -0.107 RESID 4 (D): H 7.874 7.874 7.747 0.127 RESID 5 (F): N 119.126 119.126 121.894 -2.768 RESID 5 (F): HA 4.535 4.535 4.762 -0.227 RESID 5 (F): CA 54.589 54.589 57.335 -2.746 RESID 5 (F): CB 37.079 37.079 40.135 -3.056 RESID 5 (F): H 7.832 7.832 7.767 0.065 RESID 6 (Q): N 122.092 122.092 125.364 -3.272 RESID 6 (Q): HA 4.417 4.417 4.805 -0.388 RESID 6 (Q): CA 53.128 53.128 55.168 -2.040 RESID 6 (Q): CB 27.477 27.477 29.237 -1.760 RESID 6 (Q): H 8.447 8.447 8.735 -0.288 RESID 7 (T): N 114.717 114.717 113.611 1.106 RESID 7 (T): HA 5.035 5.035 4.741 0.294 RESID 7 (T): CA 57.906 57.906 61.035 -3.129 RESID 7 (T): CB 68.370 68.370 71.273 -2.903 RESID 7 (T): H 8.145 8.145 8.096 0.049 RESID 8 (G): N 111.628 111.628 108.710 2.918 RESID 8 (G): CA 43.774 43.774 45.258 -1.484 RESID 8 (G): H 9.234 9.234 8.587 0.647 RESID 9 (I): N 119.585 119.585 123.206 -3.621 RESID 9 (I): HA 3.934 3.934 4.371 -0.437 RESID 9 (I): CA 58.907 58.907 60.365 -1.458 RESID 9 (I): CB 35.738 35.738 39.754 -4.016 RESID 9 (I): H 8.603 8.603 8.180 0.423 RESID 10 (H): N 133.616 133.616 127.667 5.949 RESID 10 (H): HA 5.185 5.185 4.830 0.355 RESID 10 (H): CA 53.587 53.587 57.398 -3.811 RESID 10 (H): CB 30.817 30.817 30.918 -0.101 RESID 10 (H): H 8.599 8.599 8.954 -0.355 RESID 11 (K): N 122.949 122.949 120.999 1.950 RESID 11 (K): HA 5.236 5.236 5.223 0.013 RESID 11 (K): CA 52.748 52.748 54.743 -1.995 RESID 11 (K): CB 35.137 35.137 36.407 -1.270 RESID 11 (K): H 8.775 8.775 8.105 0.670 RESID 12 (I): N 125.260 125.260 122.315 2.945 RESID 12 (I): HA 5.273 5.273 5.115 0.158 RESID 12 (I): CA 55.780 55.780 59.275 -3.495 RESID 12 (I): CB 38.767 38.767 42.367 -3.600 RESID 12 (I): H 8.578 8.578 8.561 0.017 RESID 13 (V): N 126.515 126.515 123.728 2.787 RESID 13 (V): HA 4.795 4.795 4.867 -0.072 RESID 13 (V): CA 58.115 58.115 60.915 -2.800 RESID 13 (V): CB 32.948 32.948 35.898 -2.950 RESID 13 (V): H 9.052 9.052 8.929 0.123 RESID 14 (I): N 125.803 125.803 125.230 0.573 RESID 14 (I): HA 5.008 5.008 5.069 -0.061 RESID 14 (I): CA 57.539 57.539 60.135 -2.596 RESID 14 (I): CB 38.656 38.656 41.889 -3.233 RESID 14 (I): H 8.974 8.974 8.468 0.506 RESID 15 (Q): N 125.773 125.773 123.489 2.284 RESID 15 (Q): HA 5.433 5.433 5.556 -0.123 RESID 15 (Q): CA 51.002 51.002 53.804 -2.802 RESID 15 (Q): CB 29.637 29.637 33.576 -3.939 RESID 15 (Q): H 9.244 9.244 9.113 0.131 RESID 16 (Q): N 119.832 119.832 118.800 1.032 RESID 16 (Q): HA 5.741 5.741 5.576 0.165 RESID 16 (Q): CA 50.572 50.572 54.179 -3.607 RESID 16 (Q): CB 30.039 30.039 32.939 -2.900 RESID 16 (Q): H 8.964 8.964 8.208 0.756 RESID 17 (S): N 115.201 115.201 116.134 -0.933 RESID 17 (S): HA 4.526 4.526 4.757 -0.231 RESID 17 (S): CA 54.831 54.831 57.522 -2.691 RESID 17 (S): CB 62.930 62.930 66.045 -3.115 RESID 17 (S): H 8.770 8.770 8.697 0.073 RESID 18 (G): N 109.321 109.321 109.199 0.122 RESID 18 (G): CA 41.737 41.737 44.670 -2.933 RESID 18 (G): H 8.798 8.798 8.414 0.384 RESID 19 (D): N 128.121 128.121 123.765 4.356 RESID 19 (D): HA 5.071 5.071 4.789 0.282 RESID 19 (D): CA 51.251 51.251 53.582 -2.331 RESID 19 (D): CB 37.872 37.872 39.501 -1.629 RESID 19 (D): H 9.708 9.708 8.524 1.184 RESID 20 (T): N 111.610 111.610 112.232 -0.622 RESID 20 (T): HA 3.615 3.615 3.140 0.475 RESID 20 (T): CA 63.331 63.331 63.075 0.256 RESID 20 (T): CB 64.873 64.873 67.990 -3.117 RESID 20 (T): H 8.136 8.136 7.801 0.335 RESID 21 (D): N 118.304 118.304 120.640 -2.336 RESID 21 (D): HA 4.639 4.639 4.787 -0.148 RESID 21 (D): CA 52.945 52.945 55.669 -2.724 RESID 21 (D): CB 37.785 37.785 41.268 -3.483 RESID 21 (D): H 8.566 8.566 7.518 1.048 RESID 22 (S): N 114.253 114.253 114.592 -0.339 RESID 22 (S): HA 4.384 4.384 4.685 -0.301 RESID 22 (S): CA 57.170 57.170 57.938 -0.768 RESID 22 (S): CB 61.441 61.441 64.043 -2.602 RESID 22 (S): H 8.076 8.076 7.696 0.380 RESID 23 (F): N 119.853 119.853 118.305 1.548 RESID 23 (F): HA 5.010 5.010 5.632 -0.622 RESID 23 (F): CA 53.272 53.272 54.757 -1.484 RESID 23 (F): CB 42.021 42.021 41.899 0.122 RESID 23 (F): H 7.611 7.611 7.954 -0.343 RESID 24 (E): N 119.255 119.255 120.528 -1.273 RESID 24 (E): HA 4.571 4.571 4.415 0.156 RESID 24 (E): CA 52.642 52.642 55.014 -2.372 RESID 24 (E): CB 28.881 28.881 33.435 -4.554 RESID 24 (E): H 8.958 8.958 8.723 0.235 RESID 25 (V): N 130.637 130.637 125.189 5.448 RESID 25 (V): HA 4.859 4.859 4.678 0.181 RESID 25 (V): CA 58.548 58.548 61.726 -3.178 RESID 25 (V): CB 30.439 30.439 33.588 -3.149 RESID 25 (V): H 9.678 9.678 8.409 1.269 RESID 26 (S): N 122.555 122.555 123.302 -0.747 RESID 26 (S): HA 5.289 5.289 5.203 0.086 RESID 26 (S): CA 54.088 54.088 57.420 -3.332 RESID 26 (S): CB 62.476 62.476 64.699 -2.223 RESID 26 (S): H 8.883 8.883 8.339 0.544 RESID 27 (V): N 113.682 113.682 121.180 -7.498 RESID 27 (V): HA 5.269 5.269 4.713 0.556 RESID 27 (V): CA 56.005 56.005 59.596 -3.591 RESID 27 (V): CB 34.158 34.158 33.325 0.833 RESID 27 (V): H 8.493 8.493 9.154 -0.661 RESID 28 (S): N 116.852 116.852 120.589 -3.737 RESID 28 (S): HA 5.410 5.410 4.605 0.805 RESID 28 (S): CA 54.633 54.633 58.845 -4.212 RESID 28 (S): CB 62.095 62.095 63.845 -1.750 RESID 28 (S): H 8.709 8.709 8.832 -0.123 RESID 29 (I): N 128.765 128.765 128.060 0.705 RESID 29 (I): HA 5.224 5.224 4.656 0.568 RESID 29 (I): CA 57.247 57.247 60.124 -2.877 RESID 29 (I): CB 39.144 39.144 39.576 -0.432 RESID 29 (I): H 9.631 9.631 8.687 0.944 RESID 30 (G): N 112.478 112.478 113.494 -1.016 RESID 30 (G): CA 42.140 42.140 44.033 -1.893 RESID 30 (G): H 8.095 8.095 7.805 0.290 RESID 31 (G): N 108.502 108.502 104.701 3.801 RESID 31 (G): CA 43.201 43.201 45.254 -2.053 RESID 31 (G): H 9.755 9.755 8.164 1.591 RESID 32 (A): N 122.020 122.020 120.485 1.535 RESID 32 (A): HA 4.967 4.967 5.332 -0.365 RESID 32 (A): CA 48.540 48.540 49.972 -1.432 RESID 32 (A): CB 21.078 21.078 22.997 -1.919 RESID 32 (A): H 7.338 7.338 7.018 0.320 RESID 33 (D): N 121.217 121.217 118.756 2.461 RESID 33 (D): HA 3.680 3.680 4.557 -0.877 RESID 33 (D): CA 49.520 49.520 52.064 -2.544 RESID 33 (D): CB 40.840 40.840 43.825 -2.985 RESID 33 (D): H 8.945 8.945 9.010 -0.065 RESID 34 (K): N 117.693 117.693 121.215 -3.522 RESID 34 (K): HA 4.017 4.017 4.337 -0.320 RESID 34 (K): CA 56.700 56.700 56.353 0.347 RESID 34 (K): CB 29.772 29.772 31.372 -1.599 RESID 34 (K): H 8.200 8.200 8.146 0.054 RESID 35 (G): N 106.697 106.697 111.711 -5.014 RESID 35 (G): CA 42.719 42.719 44.872 -2.153 RESID 35 (G): H 8.653 8.653 8.389 0.264 RESID 36 (G): N 110.824 110.824 109.234 1.590 RESID 36 (G): CA 41.099 41.099 45.388 -4.289 RESID 36 (G): H 7.601 7.601 8.464 -0.863 RESID 37 (P): HA 4.571 4.571 4.649 -0.078 RESID 37 (P): CA 60.012 60.012 62.450 -2.438 RESID 37 (P): CB 29.470 29.470 32.384 -2.914 RESID 38 (A): N 127.841 127.841 126.250 1.591 RESID 38 (A): HA 4.127 4.127 4.405 -0.278 RESID 38 (A): CA 48.117 48.117 51.194 -3.077 RESID 38 (A): CB 16.655 16.655 19.544 -2.889 RESID 38 (A): H 7.486 7.486 8.252 -0.766 RESID 39 (K): N 121.148 121.148 125.986 -4.838 RESID 39 (K): HA 4.115 4.115 4.356 -0.241 RESID 39 (K): CA 55.674 55.674 56.945 -1.271 RESID 39 (K): CB 31.223 31.223 31.839 -0.616 RESID 39 (K): H 8.042 8.042 8.614 -0.572 RESID 40 (L): N 118.817 118.817 123.842 -5.025 RESID 40 (L): HA 5.122 5.122 4.968 0.154 RESID 40 (L): CA 50.156 50.156 53.226 -3.070 RESID 40 (L): CB 42.172 42.172 42.771 -0.599 RESID 40 (L): H 7.901 7.901 8.562 -0.661 RESID 41 (Y): N 117.843 117.843 117.701 0.142 RESID 41 (Y): HA 5.303 5.303 5.070 0.233 RESID 41 (Y): CA 53.394 53.394 56.766 -3.372 RESID 41 (Y): CB 39.419 39.419 41.888 -2.469 RESID 41 (Y): H 9.109 9.109 9.201 -0.092 RESID 42 (N): N 117.689 117.689 120.717 -3.028 RESID 42 (N): HA 4.984 4.984 4.824 0.160 RESID 42 (N): CA 48.001 48.001 52.449 -4.447 RESID 42 (N): CB 36.514 36.514 39.565 -3.051 RESID 42 (N): H 8.239 8.239 8.901 -0.662 RESID 43 (D): N 116.760 116.760 119.638 -2.878 RESID 43 (D): HA 4.170 4.170 4.524 -0.354 RESID 43 (D): CA 53.123 53.123 55.722 -2.599 RESID 43 (D): CB 37.355 37.355 40.519 -3.164 RESID 43 (D): H 8.650 8.650 8.806 -0.156 RESID 44 (K): N 118.108 118.108 117.760 0.348 RESID 44 (K): HA 4.359 4.359 4.340 0.019 RESID 44 (K): CA 52.676 52.676 56.287 -3.611 RESID 44 (K): CB 30.170 30.170 33.221 -3.051 RESID 44 (K): H 7.505 7.505 7.944 -0.439 RESID 45 (G): N 108.163 108.163 107.961 0.202 RESID 45 (G): CA 42.988 42.988 45.150 -2.162 RESID 45 (G): H 8.117 8.117 8.160 -0.043 RESID 46 (E): N 120.173 120.173 119.189 0.984 RESID 46 (E): HA 4.345 4.345 4.757 -0.412 RESID 46 (E): CA 52.409 52.409 54.931 -2.522 RESID 46 (E): CB 27.408 27.408 32.863 -5.455 RESID 46 (E): H 7.884 7.884 7.891 -0.007 RESID 47 (Y): N 123.803 123.803 124.797 -0.994 RESID 47 (Y): HA 4.351 4.351 4.031 0.320 RESID 47 (Y): CA 54.317 54.317 58.490 -4.173 RESID 47 (Y): CB 35.858 35.858 38.386 -2.528 RESID 47 (Y): H 8.710 8.710 8.731 -0.021 RESID 48 (I): N 123.458 123.458 122.629 0.829 RESID 48 (I): HA 4.173 4.173 4.263 -0.090 RESID 48 (I): CA 58.314 58.314 60.410 -2.096 RESID 48 (I): CB 36.129 36.129 39.077 -2.948 RESID 48 (I): H 8.416 8.416 7.788 0.628 RESID 49 (G): N 107.257 107.257 109.343 -2.086 RESID 49 (G): CA 41.367 41.367 45.126 -3.759 RESID 49 (G): H 5.472 5.472 6.569 -1.097 RESID 50 (D): N 116.887 116.887 118.668 -1.781 RESID 50 (D): HA 5.043 5.043 5.088 -0.045 RESID 50 (D): CA 50.588 50.588 53.157 -2.569 RESID 50 (D): CB 37.448 37.448 41.195 -3.747 RESID 50 (D): H 8.234 8.234 8.631 -0.397 RESID 51 (S): N 112.664 112.664 112.869 -0.205 RESID 51 (S): HA 4.439 4.439 4.662 -0.223 RESID 51 (S): CA 55.489 55.489 58.132 -2.643 RESID 51 (S): CB 61.559 61.559 64.358 -2.799 RESID 51 (S): H 7.689 7.689 7.387 0.302 RESID 52 (Y): N 122.672 122.672 121.338 1.334 RESID 52 (Y): HA 4.732 4.732 4.739 -0.007 RESID 52 (Y): CA 55.168 55.168 57.499 -2.331 RESID 52 (Y): CB 38.599 38.599 39.054 -0.455 RESID 52 (Y): H 8.231 8.231 7.984 0.247 RESID 53 (S): N 123.803 123.803 116.173 7.630 RESID 53 (S): HA 5.429 5.429 5.441 -0.012 RESID 53 (S): CA 53.508 53.508 57.200 -3.692 RESID 53 (S): CB 61.674 61.674 65.835 -4.162 RESID 53 (S): H 8.008 8.008 8.492 -0.484 RESID 54 (A): N 125.516 125.516 127.601 -2.085 RESID 54 (A): HA 4.289 4.289 4.669 -0.380 RESID 54 (A): CA 49.097 49.097 50.970 -1.873 RESID 54 (A): CB 20.259 20.259 21.027 -0.768 RESID 54 (A): H 8.089 8.089 8.806 -0.717 RESID 55 (Q): N 118.838 118.838 121.225 -2.387 RESID 55 (Q): HA 4.975 4.975 5.066 -0.091 RESID 55 (Q): CA 52.306 52.306 54.381 -2.075 RESID 55 (Q): CB 26.138 26.138 30.820 -4.681 RESID 55 (Q): H 8.100 8.100 8.549 -0.449 RESID 56 (I): N 124.748 124.748 124.552 0.196 RESID 56 (I): HA 4.246 4.246 4.176 0.070 RESID 56 (I): CA 57.529 57.529 60.293 -2.764 RESID 56 (I): CB 34.915 34.915 36.340 -1.425 RESID 56 (I): H 8.910 8.910 8.539 0.371 RESID 57 (R): N 127.183 127.183 124.832 2.351 RESID 57 (R): HA 4.777 4.777 4.739 0.038 RESID 57 (R): CA 52.455 52.455 55.639 -3.184 RESID 57 (R): CB 28.839 28.839 31.446 -2.607 RESID 57 (R): H 8.979 8.979 8.637 0.342 RESID 58 (T): N 109.995 109.995 109.424 0.571 RESID 58 (T): HA 4.529 4.529 4.677 -0.148 RESID 58 (T): CA 57.124 57.124 59.614 -2.490 RESID 58 (T): CB 68.143 68.143 71.760 -3.617 RESID 58 (T): H 7.150 7.150 7.515 -0.365 RESID 59 (A): N 123.143 123.143 123.400 -0.257 RESID 59 (A): HA 4.167 4.167 4.149 0.018 RESID 59 (A): CA 52.603 52.603 54.249 -1.646 RESID 59 (A): CB 16.910 16.910 18.970 -2.060 RESID 59 (A): H 8.531 8.531 8.500 0.031 RESID 60 (T): N 105.988 105.988 107.721 -1.733 RESID 60 (T): HA 5.471 5.471 4.926 0.545 RESID 60 (T): CA 56.904 56.904 60.892 -3.988 RESID 60 (T): CB 69.111 69.111 71.001 -1.889 RESID 60 (T): H 7.521 7.521 7.621 -0.100 RESID 61 (M): N 124.706 124.706 123.741 0.965 RESID 61 (M): HA 4.641 4.641 4.932 -0.291 RESID 61 (M): CA 52.883 52.883 54.233 -1.350 RESID 61 (M): CB 32.345 32.345 36.739 -4.394 RESID 61 (M): H 8.758 8.758 9.386 -0.628 RESID 62 (S): N 117.004 117.004 114.935 2.069 RESID 62 (S): HA 5.551 5.551 5.350 0.201 RESID 62 (S): CA 54.255 54.255 57.740 -3.485 RESID 62 (S): CB 64.130 64.130 65.986 -1.856 RESID 62 (S): H 8.164 8.164 8.526 -0.362 RESID 63 (C): N 120.270 120.270 117.167 3.103 RESID 63 (C): HA 5.075 5.075 5.303 -0.228 RESID 63 (C): CA 54.676 54.676 57.153 -2.477 RESID 63 (C): CB 28.679 28.679 32.193 -3.514 RESID 63 (C): H 8.537 8.537 8.296 0.241 RESID 64 (C): N 120.868 120.868 116.295 4.573 RESID 64 (C): HA 5.918 5.918 5.402 0.516 RESID 64 (C): CA 53.204 53.204 56.036 -2.832 RESID 64 (C): CB 30.216 30.216 31.542 -1.326 RESID 64 (C): H 9.307 9.307 8.974 0.333 RESID 65 (T): N 109.830 109.830 113.563 -3.733 RESID 65 (T): HA 5.426 5.426 5.162 0.264 RESID 65 (T): CA 58.465 58.465 59.194 -0.729 RESID 65 (T): CB 69.665 69.665 70.990 -1.325 RESID 65 (T): H 8.447 8.447 8.129 0.318 RESID 66 (N): N 114.459 114.459 118.625 -4.166 RESID 66 (N): HA 4.656 4.656 4.588 0.068 RESID 66 (N): CA 49.879 49.879 52.399 -2.520 RESID 66 (N): CB 36.267 36.267 39.156 -2.889 RESID 66 (N): H 9.300 9.300 8.437 0.863 RESID 67 (G): N 103.647 103.647 106.099 -2.452 RESID 67 (G): CA 43.796 43.796 45.052 -1.256 RESID 67 (G): H 8.237 8.237 8.447 -0.210 RESID 69 (A): N 121.911 121.911 121.670 0.241 RESID 69 (A): HA 4.244 4.244 4.243 0.001 RESID 69 (A): CA 49.758 49.758 51.379 -1.621 RESID 69 (A): CB 17.376 17.376 20.092 -2.716 RESID 69 (A): H 7.677 7.677 7.176 0.501 RESID 70 (F): N 114.118 114.118 115.548 -1.430 RESID 70 (F): HA 4.965 4.965 4.900 0.065 RESID 70 (F): CA 53.129 53.129 57.002 -3.873 RESID 70 (F): CB 37.917 37.917 42.012 -4.095 RESID 70 (F): H 8.549 8.549 8.379 0.170 RESID 71 (F): N 110.252 110.252 112.215 -1.963 RESID 71 (F): HA 4.247 4.247 4.520 -0.273 RESID 71 (F): CA 54.475 54.475 56.199 -1.724 RESID 71 (F): CB 38.123 38.123 40.885 -2.762 RESID 71 (F): H 6.617 6.617 6.853 -0.236 RESID 72 (M): N 118.637 118.637 119.018 -0.381 RESID 72 (M): HA 4.800 4.800 4.952 -0.152 RESID 72 (M): CA 53.108 53.108 54.966 -1.858 RESID 72 (M): CB 35.826 35.826 36.974 -1.149 RESID 72 (M): H 8.162 8.162 8.412 -0.250 RESID 73 (T): N 117.278 117.278 118.969 -1.691 RESID 73 (T): HA 5.018 5.018 5.367 -0.349 RESID 73 (T): CA 58.316 58.316 61.041 -2.725 RESID 73 (T): CB 69.118 69.118 71.634 -2.516 RESID 73 (T): H 9.220 9.220 8.867 0.353 RESID 74 (C): N 124.101 124.101 128.948 -4.847 RESID 74 (C): HA 5.076 5.076 5.092 -0.016 RESID 74 (C): CA 54.219 54.219 56.126 -1.907 RESID 74 (C): CB 27.012 27.012 28.218 -1.206 RESID 74 (C): H 8.958 8.958 9.107 -0.149 RESID 75 (A): N 132.901 132.901 124.094 8.807 RESID 75 (A): HA 4.975 4.975 4.960 0.015 RESID 75 (A): CA 47.826 47.826 51.523 -3.697 RESID 75 (A): CB 18.111 18.111 20.219 -2.108 RESID 75 (A): H 8.834 8.834 7.879 0.955 RESID 76 (G): N 110.691 110.691 110.032 0.659 RESID 76 (G): CA 41.784 41.784 44.902 -3.118 RESID 76 (G): H 8.265 8.265 7.940 0.325 RESID 77 (S): N 115.145 115.145 113.446 1.699 RESID 77 (S): HA 4.980 4.980 4.627 0.353 RESID 77 (S): CA 54.022 54.022 57.495 -3.473 RESID 77 (S): CB 62.987 62.987 66.218 -3.231 RESID 77 (S): H 8.723 8.723 8.267 0.456 RESID 78 (V): N 124.775 124.775 118.964 5.811 RESID 78 (V): HA 4.634 4.634 5.158 -0.524 RESID 78 (V): CA 58.437 58.437 60.224 -1.786 RESID 78 (V): CB 32.177 32.177 35.639 -3.462 RESID 78 (V): H 8.963 8.963 8.727 0.236 RESID 79 (S): N 118.951 118.951 118.367 0.584 RESID 79 (S): HA 5.619 5.619 5.320 0.299 RESID 79 (S): CA 53.011 53.011 57.254 -4.243 RESID 79 (S): CB 64.197 64.197 67.054 -2.857 RESID 79 (S): H 8.661 8.661 8.974 -0.313 RESID 80 (S): N 114.750 114.750 114.724 0.026 RESID 80 (S): HA 4.439 4.439 4.919 -0.480 RESID 80 (S): CA 56.198 56.198 57.113 -0.915 RESID 80 (S): CB 63.490 63.490 65.231 -1.741 RESID 80 (S): H 8.563 8.563 8.809 -0.246 RESID 81 (I): N 120.003 120.003 118.083 1.920 RESID 81 (I): HA 4.576 4.576 4.561 0.015 RESID 81 (I): CA 57.951 57.951 60.255 -2.304 RESID 81 (I): CB 36.011 36.011 38.485 -2.474 RESID 81 (I): H 8.366 8.366 8.622 -0.256 RESID 82 (S): N 119.139 119.139 117.166 1.973 RESID 82 (S): HA 4.158 4.158 4.431 -0.273 RESID 82 (S): CA 56.910 56.910 58.329 -1.419 RESID 82 (S): CB 62.055 62.055 64.359 -2.304 RESID 82 (S): H 8.204 8.204 7.967 0.237 RESID 83 (E): N 118.350 118.350 120.129 -1.779 RESID 83 (E): HA 4.133 4.133 4.391 -0.258 RESID 83 (E): CA 53.267 53.267 56.109 -2.842 RESID 83 (E): CB 27.763 27.763 30.148 -2.385 RESID 83 (E): H 8.381 8.381 8.710 -0.329 RESID 84 (A): N 121.665 121.665 121.753 -0.088 RESID 84 (A): HA 3.542 3.542 4.125 -0.583 RESID 84 (A): CA 50.621 50.621 53.365 -2.744 RESID 84 (A): CB 16.540 16.540 19.355 -2.815 RESID 84 (A): H 8.482 8.482 8.367 0.115 RESID 85 (G): N 108.356 108.356 104.985 3.371 RESID 85 (G): CA 42.955 42.955 45.755 -2.800 RESID 85 (G): H 8.078 8.078 8.453 -0.375 RESID 86 (K): N 121.491 121.491 122.448 -0.957 RESID 86 (K): HA 4.638 4.638 4.660 -0.022 RESID 86 (K): CA 51.073 51.073 54.354 -3.281 RESID 86 (K): CB 29.750 29.750 31.752 -2.002 RESID 86 (K): H 8.225 8.225 8.067 0.158 RESID 87 (R): N 121.874 121.874 124.228 -2.354 RESID 87 (R): HA 5.673 5.673 5.146 0.527 RESID 87 (R): CA 52.139 52.139 55.339 -3.200 RESID 87 (R): CB 32.163 32.163 32.548 -0.385 RESID 87 (R): H 9.979 9.979 9.637 0.342 RESID 88 (L): N 125.264 125.264 120.224 5.040 RESID 88 (L): HA 4.562 4.562 5.078 -0.516 RESID 88 (L): CA 50.284 50.284 54.984 -4.700 RESID 88 (L): CB 42.309 42.309 46.522 -4.213 RESID 88 (L): H 8.756 8.756 8.966 -0.210 RESID 89 (H): N 125.453 125.453 125.242 0.211 RESID 89 (H): HA 5.188 5.188 5.377 -0.189 RESID 89 (H): CA 51.389 51.389 54.689 -3.300 RESID 89 (H): CB 27.731 27.731 33.599 -5.869 RESID 89 (H): H 8.910 8.910 9.234 -0.324 RESID 90 (I): N 126.486 126.486 127.716 -1.230 RESID 90 (I): HA 5.020 5.020 5.009 0.011 RESID 90 (I): CA 55.642 55.642 58.948 -3.306 RESID 90 (I): CB 38.696 38.696 41.222 -2.526 RESID 90 (I): H 8.689 8.689 8.839 -0.150 RESID 91 (T): N 123.200 123.200 122.557 0.643 RESID 91 (T): HA 5.017 5.017 4.861 0.156 RESID 91 (T): CA 58.555 58.555 61.280 -2.725 RESID 91 (T): CB 68.702 68.702 70.749 -2.046 RESID 91 (T): H 8.636 8.636 8.761 -0.125 RESID 92 (V): N 127.071 127.071 123.951 3.120 RESID 92 (V): HA 5.018 5.018 4.944 0.074 RESID 92 (V): CA 57.969 57.969 60.570 -2.601 RESID 92 (V): CB 31.323 31.323 32.514 -1.191 RESID 92 (V): H 9.162 9.162 9.122 0.040 RESID 93 (I): N 127.095 127.095 125.533 1.562 RESID 93 (I): HA 4.461 4.461 5.035 -0.574 RESID 93 (I): CA 57.972 57.972 59.660 -1.688 RESID 93 (I): CB 38.929 38.929 42.357 -3.428 RESID 93 (I): H 9.313 9.313 9.093 0.220 RESID 94 (G): N 111.893 111.893 109.663 2.230 RESID 94 (G): CA 41.781 41.781 44.561 -2.780 RESID 94 (G): H 8.577 8.577 8.699 -0.122 RESID 95 (Y): N 123.099 123.099 120.414 2.685 RESID 95 (Y): HA 5.399 5.399 5.506 -0.107 RESID 95 (Y): CA 54.052 54.052 56.192 -2.140 RESID 95 (Y): CB 41.285 41.285 43.758 -2.473 RESID 95 (Y): H 9.640 9.640 9.274 0.366 RESID 96 (I): N 116.705 116.705 121.122 -4.417 RESID 96 (I): HA 4.208 4.208 3.942 0.266 RESID 96 (I): CA 58.977 58.977 60.725 -1.748 RESID 96 (I): CB 37.245 37.245 39.549 -2.304 RESID 96 (I): H 8.270 8.270 8.928 -0.658 RESID 97 (D): N 130.442 130.442 129.098 1.344 RESID 97 (D): HA 4.165 4.165 4.349 -0.184 RESID 97 (D): CA 53.736 53.736 57.155 -3.419 RESID 97 (D): CB 36.870 36.870 40.313 -3.443 RESID 97 (D): H 9.849 9.849 8.705 1.144 RESID 98 (D): N 114.957 114.957 119.007 -4.050 RESID 98 (D): HA 4.694 4.694 4.731 -0.037 RESID 98 (D): CB 36.266 36.266 42.623 -6.357 RESID 98 (D): H 8.355 8.355 8.252 0.103 RESID 99 (K): N 121.680 121.680 119.824 1.856 RESID 99 (K): HA 4.590 4.590 4.797 -0.207 RESID 99 (K): CA 52.354 52.354 54.183 -1.829 RESID 99 (K): CB 30.958 30.958 35.647 -4.689 RESID 99 (K): H 8.049 8.049 7.955 0.094 RESID 100 (E): N 127.574 127.574 122.729 4.845 RESID 100 (E): HA 3.804 3.804 4.232 -0.428 RESID 100 (E): CA 54.562 54.562 56.442 -1.880 RESID 100 (E): CB 26.808 26.808 30.371 -3.563 RESID 100 (E): H 8.839 8.839 8.825 0.014 RESID 101 (V): N 120.606 120.606 120.971 -0.365 RESID 101 (V): HA 4.534 4.534 4.409 0.125 RESID 101 (V): CA 58.379 58.379 62.189 -3.810 RESID 101 (V): CB 31.223 31.223 33.988 -2.765 RESID 101 (V): H 8.997 8.997 8.658 0.339 RESID 102 (N): N 118.568 118.568 120.862 -2.294 RESID 102 (N): HA 4.782 4.782 4.911 -0.129 RESID 102 (N): CA 50.154 50.154 52.359 -2.205 RESID 102 (N): CB 38.848 38.848 40.792 -1.944 RESID 102 (N): H 7.598 7.598 7.936 -0.338 RESID 103 (R): N 120.366 120.366 120.345 0.021 RESID 103 (R): HA 5.051 5.051 5.404 -0.353 RESID 103 (R): CA 52.900 52.900 55.103 -2.203 RESID 103 (R): CB 31.710 31.710 32.743 -1.033 RESID 103 (R): H 8.155 8.155 8.389 -0.234 RESID 104 (L): N 128.859 128.859 117.619 11.240 RESID 104 (L): HA 4.553 4.553 5.032 -0.479 RESID 104 (L): CA 51.272 51.272 53.465 -2.193 RESID 104 (L): CB 43.549 43.549 45.726 -2.177 RESID 104 (L): H 9.271 9.271 8.861 0.410 RESID 105 (E): N 125.663 125.663 118.407 7.256 RESID 105 (E): HA 5.179 5.179 5.242 -0.063 RESID 105 (E): CA 51.966 51.966 54.909 -2.943 RESID 105 (E): CB 29.358 29.358 33.005 -3.647 RESID 105 (E): H 8.346 8.346 8.409 -0.064 RESID 106 (K): N 123.659 123.659 119.506 4.153 RESID 106 (K): HA 4.281 4.281 4.356 -0.075 RESID 106 (K): CA 51.118 51.118 55.322 -4.204 RESID 106 (K): CB 34.761 34.761 36.559 -1.798 RESID 106 (K): H 8.526 8.526 8.513 0.013 RESID 107 (E): N 121.917 121.917 120.789 1.128 RESID 107 (E): HA 4.949 4.949 4.993 -0.044 RESID 107 (E): CA 51.404 51.404 54.516 -3.112 RESID 107 (E): CB 29.906 29.906 32.410 -2.504 RESID 107 (E): H 7.773 7.773 7.994 -0.221 RESID 108 (Y): N 124.981 124.981 121.453 3.528 RESID 108 (Y): HA 4.720 4.720 4.833 -0.113 RESID 108 (Y): CA 54.188 54.188 56.884 -2.696 RESID 108 (Y): CB 39.101 39.101 42.934 -3.833 RESID 108 (Y): H 9.031 9.031 9.058 -0.027 RESID 109 (I): N 121.680 121.680 119.843 1.837 RESID 109 (I): HA 5.471 5.471 4.940 0.531 RESID 109 (I): CA 56.592 56.592 60.228 -3.636 RESID 109 (I): CB 38.728 38.728 42.556 -3.828 RESID 109 (I): H 8.475 8.475 8.476 -0.001 RESID 110 (T): N 117.537 117.537 115.669 1.868 RESID 110 (T): HA 4.521 4.521 4.373 0.148 RESID 110 (T): CA 59.337 59.337 62.562 -3.225 RESID 110 (T): CB 67.143 67.143 69.786 -2.643 RESID 110 (T): H 9.180 9.180 8.615 0.565 RESID 111 (D): N 122.428 122.428 124.612 -2.184 RESID 111 (D): HA 4.721 4.721 4.660 0.061 RESID 111 (D): CA 50.135 50.135 53.957 -3.822 RESID 111 (D): CB 39.613 39.613 40.707 -1.094 RESID 111 (D): H 9.342 9.342 8.715 0.627 RESID 112 (G): N 110.714 110.714 108.227 2.487 RESID 112 (G): CA 43.084 43.084 44.780 -1.696 RESID 112 (G): H 8.333 8.333 8.430 -0.097 RESID 113 (N): N 119.462 119.462 119.660 -0.198 RESID 113 (N): HA 4.926 4.926 4.840 0.086 RESID 113 (N): CA 49.373 49.373 53.346 -3.973 RESID 113 (N): CB 37.377 37.377 39.108 -1.731 RESID 113 (N): H 8.210 8.210 8.882 -0.672 RESID 114 (T): N 117.962 117.962 116.398 1.564 RESID 114 (T): HA 4.136 4.136 4.188 -0.052 RESID 114 (T): CA 62.066 62.066 62.793 -0.727 RESID 114 (T): CB 66.489 66.489 69.040 -2.551 RESID 114 (T): H 8.436 8.436 8.340 0.096 RESID 115 (L): N 132.998 132.998 129.956 3.042 RESID 115 (L): HA 4.607 4.607 4.358 0.249 RESID 115 (L): CA 52.335 52.335 54.868 -2.533 RESID 115 (L): CB 41.546 41.546 41.232 0.314 RESID 115 (L): H 8.789 8.789 8.354 0.435 RESID 116 (I): N 126.586 126.586 124.723 1.863 RESID 116 (I): HA 4.784 4.784 4.804 -0.020 RESID 116 (I): CA 58.270 58.270 60.193 -1.923 RESID 116 (I): CB 37.909 37.909 42.376 -4.467 RESID 116 (I): H 8.637 8.637 8.333 0.304 RESID 117 (E): N 127.084 127.084 124.056 3.028 RESID 117 (E): HA 4.830 4.830 4.829 0.001 RESID 117 (E): CA 51.847 51.847 54.947 -3.100 RESID 117 (E): CB 32.299 32.299 34.765 -2.466 RESID 117 (E): H 8.933 8.933 8.707 0.226 RESID 118 (T): N 110.826 110.826 111.406 -0.580 RESID 118 (T): HA 5.190 5.190 4.472 0.718 RESID 118 (T): CA 57.036 57.036 60.348 -3.312 RESID 118 (T): CB 69.888 69.888 70.662 -0.773 RESID 118 (T): H 8.664 8.664 8.384 0.280 RESID 119 (F): N 115.915 115.915 118.049 -2.134 RESID 119 (F): HA 4.999 4.999 5.119 -0.120 RESID 119 (F): CA 53.804 53.804 56.423 -2.619 RESID 119 (F): CB 39.787 39.787 41.542 -1.755 RESID 119 (F): H 8.087 8.087 7.719 0.368 RESID 120 (S): N 114.953 114.953 115.031 -0.078 RESID 120 (S): HA 5.383 5.383 5.277 0.106 RESID 120 (S): CA 55.192 55.192 57.551 -2.359 RESID 120 (S): CB 62.113 62.113 65.854 -3.741 RESID 120 (S): H 8.627 8.627 8.501 0.126 RESID 121 (V): N 124.122 124.122 118.019 6.103 RESID 121 (V): HA 4.349 4.349 4.656 -0.307 RESID 121 (V): CA 59.005 59.005 60.908 -1.903 RESID 121 (V): CB 34.127 34.127 34.837 -0.709 RESID 121 (V): H 8.866 8.866 8.430 0.436 RESID 122 (S): N 119.703 119.703 121.622 -1.919 RESID 122 (S): HA 5.598 5.598 5.678 -0.080 RESID 122 (S): CA 53.065 53.065 56.900 -3.835 RESID 122 (S): CB 63.442 63.442 66.795 -3.353 RESID 122 (S): H 8.334 8.334 8.480 -0.146 RESID 123 (T): N 113.276 113.276 114.219 -0.943 RESID 123 (T): HA 4.093 4.093 4.338 -0.245 RESID 123 (T): CA 60.143 60.143 63.064 -2.921 RESID 123 (T): CB 64.437 64.437 69.491 -5.054 RESID 123 (T): H 8.898 8.898 8.605 0.293 RESID 124 (K): N 119.191 119.191 121.081 -1.890 RESID 124 (K): HA 4.324 4.324 4.558 -0.234 RESID 124 (K): CA 53.486 53.486 56.392 -2.906 RESID 124 (K): CB 32.376 32.376 34.823 -2.447 RESID 124 (K): H 7.569 7.569 7.962 -0.393 RESID 125 (E): N 124.243 124.243 124.367 -0.124 RESID 125 (E): HA 4.255 4.255 4.443 -0.188 RESID 125 (E): CA 53.830 53.830 56.196 -2.366 RESID 125 (E): CB 27.674 27.674 29.352 -1.677 RESID 125 (E): H 8.359 8.359 8.758 -0.399 N HA C CA CB H RESID 3 (S): 0.531 -0.011 ----- -2.287 -2.743 -0.149 RESID 4 (D): 0.293 -0.190 ----- -1.571 -0.107 0.127 RESID 5 (F): -2.768 -0.227 ----- -2.746 -3.056 0.065 RESID 6 (Q): -3.272 -0.388 ----- -2.040 -1.760 -0.288 RESID 7 (T): 1.106 0.294 ----- -3.129 -2.903 0.049 RESID 8 (G): 2.918 ----- ----- -1.484 ----- 0.647 RESID 9 (I): -3.621 -0.437 ----- -1.458 -4.016 0.423 RESID 10 (H): 5.949 0.355 ----- -3.811 -0.101 -0.355 RESID 11 (K): 1.950 0.013 ----- -1.995 -1.270 0.670 RESID 12 (I): 2.945 0.158 ----- -3.495 -3.600 0.017 RESID 13 (V): 2.787 -0.072 ----- -2.800 -2.950 0.123 RESID 14 (I): 0.573 -0.061 ----- -2.596 -3.233 0.506 RESID 15 (Q): 2.284 -0.123 ----- -2.802 -3.939 0.131 RESID 16 (Q): 1.032 0.165 ----- -3.607 -2.900 0.756 RESID 17 (S): -0.933 -0.231 ----- -2.691 -3.115 0.073 RESID 18 (G): 0.122 ----- ----- -2.933 ----- 0.384 RESID 19 (D): 4.356 0.282 ----- -2.331 -1.629 1.184 RESID 20 (T): -0.622 0.475 ----- 0.256 -3.117 0.335 RESID 21 (D): -2.336 -0.148 ----- -2.724 -3.483 1.048 RESID 22 (S): -0.339 -0.301 ----- -0.768 -2.602 0.380 RESID 23 (F): 1.548 -0.622 ----- -1.484 0.122 -0.343 RESID 24 (E): -1.273 0.156 ----- -2.372 -4.554 0.235 RESID 25 (V): 5.448 0.181 ----- -3.178 -3.149 1.269 RESID 26 (S): -0.747 0.086 ----- -3.332 -2.223 0.544 RESID 27 (V): -7.498 0.556 ----- -3.591 0.833 -0.661 RESID 28 (S): -3.737 0.805 ----- -4.212 -1.750 -0.123 RESID 29 (I): 0.705 0.568 ----- -2.877 -0.432 0.944 RESID 30 (G): -1.016 ----- ----- -1.893 ----- 0.290 RESID 31 (G): 3.801 ----- ----- -2.053 ----- 1.591 RESID 32 (A): 1.535 -0.365 ----- -1.432 -1.919 0.320 RESID 33 (D): 2.461 -0.877 ----- -2.544 -2.985 -0.065 RESID 34 (K): -3.522 -0.320 ----- 0.347 -1.599 0.054 RESID 35 (G): -5.014 ----- ----- -2.153 ----- 0.264 RESID 36 (G): 1.590 ----- ----- -4.289 ----- -0.863 RESID 37 (P): ----- -0.078 ----- -2.438 -2.914 ----- RESID 38 (A): 1.591 -0.278 ----- -3.077 -2.889 -0.766 RESID 39 (K): -4.838 -0.241 ----- -1.271 -0.616 -0.572 RESID 40 (L): -5.025 0.154 ----- -3.070 -0.599 -0.661 RESID 41 (Y): 0.142 0.233 ----- -3.372 -2.469 -0.092 RESID 42 (N): -3.028 0.160 ----- -4.447 -3.051 -0.662 RESID 43 (D): -2.878 -0.354 ----- -2.599 -3.164 -0.156 RESID 44 (K): 0.348 0.019 ----- -3.611 -3.051 -0.439 RESID 45 (G): 0.202 ----- ----- -2.162 ----- -0.043 RESID 46 (E): 0.984 -0.412 ----- -2.522 -5.455 -0.007 RESID 47 (Y): -0.994 0.320 ----- -4.173 -2.528 -0.021 RESID 48 (I): 0.829 -0.090 ----- -2.096 -2.948 0.628 RESID 49 (G): -2.086 ----- ----- -3.759 ----- -1.097 RESID 50 (D): -1.781 -0.045 ----- -2.569 -3.747 -0.397 RESID 51 (S): -0.205 -0.223 ----- -2.643 -2.799 0.302 RESID 52 (Y): 1.334 -0.007 ----- -2.331 -0.455 0.247 RESID 53 (S): 7.630 -0.012 ----- -3.692 -4.162 -0.484 RESID 54 (A): -2.085 -0.380 ----- -1.873 -0.768 -0.717 RESID 55 (Q): -2.387 -0.091 ----- -2.075 -4.681 -0.449 RESID 56 (I): 0.196 0.070 ----- -2.764 -1.425 0.371 RESID 57 (R): 2.351 0.038 ----- -3.184 -2.607 0.342 RESID 58 (T): 0.571 -0.148 ----- -2.490 -3.617 -0.365 RESID 59 (A): -0.257 0.018 ----- -1.646 -2.060 0.031 RESID 60 (T): -1.733 0.545 ----- -3.988 -1.889 -0.100 RESID 61 (M): 0.965 -0.291 ----- -1.350 -4.394 -0.628 RESID 62 (S): 2.069 0.201 ----- -3.485 -1.856 -0.362 RESID 63 (C): 3.103 -0.228 ----- -2.477 -3.514 0.241 RESID 64 (C): 4.573 0.516 ----- -2.832 -1.326 0.333 RESID 65 (T): -3.733 0.264 ----- -0.729 -1.325 0.318 RESID 66 (N): -4.166 0.068 ----- -2.520 -2.889 0.863 RESID 67 (G): -2.452 ----- ----- -1.256 ----- -0.210 RESID 69 (A): 0.241 0.001 ----- -1.621 -2.716 0.501 RESID 70 (F): -1.430 0.065 ----- -3.873 -4.095 0.170 RESID 71 (F): -1.963 -0.273 ----- -1.724 -2.762 -0.236 RESID 72 (M): -0.381 -0.152 ----- -1.858 -1.149 -0.250 RESID 73 (T): -1.691 -0.349 ----- -2.725 -2.516 0.353 RESID 74 (C): -4.847 -0.016 ----- -1.907 -1.206 -0.149 RESID 75 (A): 8.807 0.015 ----- -3.697 -2.108 0.955 RESID 76 (G): 0.659 ----- ----- -3.118 ----- 0.325 RESID 77 (S): 1.699 0.353 ----- -3.473 -3.231 0.456 RESID 78 (V): 5.811 -0.524 ----- -1.786 -3.462 0.236 RESID 79 (S): 0.584 0.299 ----- -4.243 -2.857 -0.313 RESID 80 (S): 0.026 -0.480 ----- -0.915 -1.741 -0.246 RESID 81 (I): 1.920 0.015 ----- -2.304 -2.474 -0.256 RESID 82 (S): 1.973 -0.273 ----- -1.419 -2.304 0.237 RESID 83 (E): -1.779 -0.258 ----- -2.842 -2.385 -0.329 RESID 84 (A): -0.088 -0.583 ----- -2.744 -2.815 0.115 RESID 85 (G): 3.371 ----- ----- -2.800 ----- -0.375 RESID 86 (K): -0.957 -0.022 ----- -3.281 -2.002 0.158 RESID 87 (R): -2.354 0.527 ----- -3.200 -0.385 0.342 RESID 88 (L): 5.040 -0.516 ----- -4.700 -4.213 -0.210 RESID 89 (H): 0.211 -0.189 ----- -3.300 -5.869 -0.324 RESID 90 (I): -1.230 0.011 ----- -3.306 -2.526 -0.150 RESID 91 (T): 0.643 0.156 ----- -2.725 -2.046 -0.125 RESID 92 (V): 3.120 0.074 ----- -2.601 -1.191 0.040 RESID 93 (I): 1.562 -0.574 ----- -1.688 -3.428 0.220 RESID 94 (G): 2.230 ----- ----- -2.780 ----- -0.122 RESID 95 (Y): 2.685 -0.107 ----- -2.140 -2.473 0.366 RESID 96 (I): -4.417 0.266 ----- -1.748 -2.304 -0.658 RESID 97 (D): 1.344 -0.184 ----- -3.419 -3.443 1.144 RESID 98 (D): -4.050 -0.037 ----- ----- -6.357 0.103 RESID 99 (K): 1.856 -0.207 ----- -1.829 -4.689 0.094 RESID 100 (E): 4.845 -0.428 ----- -1.880 -3.563 0.014 RESID 101 (V): -0.365 0.125 ----- -3.810 -2.765 0.339 RESID 102 (N): -2.294 -0.129 ----- -2.205 -1.944 -0.338 RESID 103 (R): 0.021 -0.353 ----- -2.203 -1.033 -0.234 RESID 104 (L): 11.240 -0.479 ----- -2.193 -2.177 0.410 RESID 105 (E): 7.256 -0.063 ----- -2.943 -3.647 -0.064 RESID 106 (K): 4.153 -0.075 ----- -4.204 -1.798 0.013 RESID 107 (E): 1.128 -0.044 ----- -3.112 -2.504 -0.221 RESID 108 (Y): 3.528 -0.113 ----- -2.696 -3.833 -0.027 RESID 109 (I): 1.837 0.531 ----- -3.636 -3.828 -0.001 RESID 110 (T): 1.868 0.148 ----- -3.225 -2.643 0.565 RESID 111 (D): -2.184 0.061 ----- -3.822 -1.094 0.627 RESID 112 (G): 2.487 ----- ----- -1.696 ----- -0.097 RESID 113 (N): -0.198 0.086 ----- -3.973 -1.731 -0.672 RESID 114 (T): 1.564 -0.052 ----- -0.727 -2.551 0.096 RESID 115 (L): 3.042 0.249 ----- -2.533 0.314 0.435 RESID 116 (I): 1.863 -0.020 ----- -1.923 -4.467 0.304 RESID 117 (E): 3.028 0.001 ----- -3.100 -2.466 0.226 RESID 118 (T): -0.580 0.718 ----- -3.312 -0.773 0.280 RESID 119 (F): -2.134 -0.120 ----- -2.619 -1.755 0.368 RESID 120 (S): -0.078 0.106 ----- -2.359 -3.741 0.126 RESID 121 (V): 6.103 -0.307 ----- -1.903 -0.709 0.436 RESID 122 (S): -1.919 -0.080 ----- -3.835 -3.353 -0.146 RESID 123 (T): -0.943 -0.245 ----- -2.921 -5.054 0.293 RESID 124 (K): -1.890 -0.234 ----- -2.906 -2.447 -0.393 RESID 125 (E): -0.124 -0.188 ----- -2.366 -1.677 -0.399 DATA CS_STAT_INFO N RMS: 3.056 ppm Count: 121 Average Difference: -0.465 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 109 Average Difference: 0.041 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.768 ppm Count: 122 Average Difference: 2.604 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 2.876 ppm Count: 110 Average Difference: 2.559 +/- 1.319 ppm DATA CS_STAT_INFO HN RMS: 0.467 ppm Count: 121 Average Difference: -0.075 +/- 0.463 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.639 -0.941 RESID 2 (A): CB 16.688 16.688 20.435 -3.747 RESID 3 (S): N 113.663 113.663 115.290 -1.627 RESID 3 (S): HA 4.296 4.296 4.360 -0.064 RESID 3 (S): CA 55.573 55.573 58.913 -3.340 RESID 3 (S): CB 60.888 60.888 63.365 -2.477 RESID 3 (S): H 8.301 8.301 8.489 -0.188 RESID 4 (D): N 121.532 121.532 122.438 -0.906 RESID 4 (D): HA 4.394 4.394 4.724 -0.330 RESID 4 (D): CA 51.748 51.748 54.909 -3.161 RESID 4 (D): CB 38.614 38.614 39.705 -1.091 RESID 4 (D): H 7.874 7.874 8.239 -0.365 RESID 5 (F): N 119.126 119.126 122.397 -3.271 RESID 5 (F): HA 4.535 4.535 4.726 -0.191 RESID 5 (F): CA 54.589 54.589 57.632 -3.043 RESID 5 (F): CB 37.079 37.079 40.815 -3.736 RESID 5 (F): H 7.832 7.832 7.988 -0.156 RESID 6 (Q): N 122.092 122.092 120.011 2.081 RESID 6 (Q): HA 4.417 4.417 4.634 -0.217 RESID 6 (Q): CA 53.128 53.128 55.300 -2.172 RESID 6 (Q): CB 27.477 27.477 31.652 -4.175 RESID 6 (Q): H 8.447 8.447 8.046 0.401 RESID 7 (T): N 114.717 114.717 111.805 2.912 RESID 7 (T): HA 5.035 5.035 4.923 0.112 RESID 7 (T): CA 57.906 57.906 60.227 -2.321 RESID 7 (T): CB 68.370 68.370 71.042 -2.672 RESID 7 (T): H 8.145 8.145 8.155 -0.010 RESID 8 (G): N 111.628 111.628 108.489 3.139 RESID 8 (G): CA 43.774 43.774 44.915 -1.141 RESID 8 (G): H 9.234 9.234 8.416 0.818 RESID 9 (I): N 119.585 119.585 122.117 -2.532 RESID 9 (I): HA 3.934 3.934 4.388 -0.454 RESID 9 (I): CA 58.907 58.907 59.946 -1.039 RESID 9 (I): CB 35.738 35.738 40.226 -4.488 RESID 9 (I): H 8.603 8.603 8.179 0.424 RESID 10 (H): N 133.616 133.616 127.252 6.364 RESID 10 (H): HA 5.185 5.185 5.000 0.185 RESID 10 (H): CA 53.587 53.587 57.143 -3.556 RESID 10 (H): CB 30.817 30.817 31.191 -0.374 RESID 10 (H): H 8.599 8.599 8.880 -0.281 RESID 11 (K): N 122.949 122.949 116.141 6.808 RESID 11 (K): HA 5.236 5.236 5.084 0.152 RESID 11 (K): CA 52.748 52.748 55.578 -2.830 RESID 11 (K): CB 35.137 35.137 36.354 -1.217 RESID 11 (K): H 8.775 8.775 8.900 -0.125 RESID 12 (I): N 125.260 125.260 120.237 5.023 RESID 12 (I): HA 5.273 5.273 5.164 0.109 RESID 12 (I): CA 55.780 55.780 59.612 -3.832 RESID 12 (I): CB 38.767 38.767 42.825 -4.058 RESID 12 (I): H 8.578 8.578 8.957 -0.379 RESID 13 (V): N 126.515 126.515 118.576 7.939 RESID 13 (V): HA 4.795 4.795 5.131 -0.336 RESID 13 (V): CA 58.115 58.115 60.366 -2.251 RESID 13 (V): CB 32.948 32.948 34.977 -2.029 RESID 13 (V): H 9.052 9.052 8.549 0.503 RESID 14 (I): N 125.803 125.803 124.700 1.103 RESID 14 (I): HA 5.008 5.008 5.022 -0.014 RESID 14 (I): CA 57.539 57.539 60.108 -2.569 RESID 14 (I): CB 38.656 38.656 42.532 -3.876 RESID 14 (I): H 8.974 8.974 8.765 0.209 RESID 15 (Q): N 125.773 125.773 121.999 3.774 RESID 15 (Q): HA 5.433 5.433 5.229 0.204 RESID 15 (Q): CA 51.002 51.002 54.112 -3.110 RESID 15 (Q): CB 29.637 29.637 32.990 -3.353 RESID 15 (Q): H 9.244 9.244 8.904 0.340 RESID 16 (Q): N 119.832 119.832 118.320 1.512 RESID 16 (Q): HA 5.741 5.741 5.438 0.303 RESID 16 (Q): CA 50.572 50.572 53.982 -3.410 RESID 16 (Q): CB 30.039 30.039 32.983 -2.944 RESID 16 (Q): H 8.964 8.964 8.097 0.867 RESID 17 (S): N 115.201 115.201 113.938 1.263 RESID 17 (S): HA 4.526 4.526 4.795 -0.269 RESID 17 (S): CA 54.831 54.831 57.397 -2.566 RESID 17 (S): CB 62.930 62.930 65.041 -2.111 RESID 17 (S): H 8.770 8.770 8.648 0.122 RESID 18 (G): N 109.321 109.321 110.643 -1.322 RESID 18 (G): CA 41.737 41.737 44.800 -3.063 RESID 18 (G): H 8.798 8.798 8.193 0.605 RESID 19 (D): N 128.121 128.121 124.588 3.533 RESID 19 (D): HA 5.071 5.071 4.696 0.375 RESID 19 (D): CA 51.251 51.251 52.808 -1.557 RESID 19 (D): CB 37.872 37.872 39.079 -1.207 RESID 19 (D): H 9.708 9.708 8.050 1.658 RESID 20 (T): N 111.610 111.610 112.493 -0.883 RESID 20 (T): HA 3.615 3.615 4.321 -0.706 RESID 20 (T): CA 63.331 63.331 62.695 0.636 RESID 20 (T): CB 64.873 64.873 68.519 -3.646 RESID 20 (T): H 8.136 8.136 7.765 0.371 RESID 21 (D): N 118.304 118.304 119.230 -0.926 RESID 21 (D): HA 4.639 4.639 5.012 -0.373 RESID 21 (D): CA 52.945 52.945 54.921 -1.976 RESID 21 (D): CB 37.785 37.785 42.280 -4.495 RESID 21 (D): H 8.566 8.566 7.807 0.759 RESID 22 (S): N 114.253 114.253 114.651 -0.398 RESID 22 (S): HA 4.384 4.384 4.635 -0.251 RESID 22 (S): CA 57.170 57.170 58.942 -1.772 RESID 22 (S): CB 61.441 61.441 64.976 -3.535 RESID 22 (S): H 8.076 8.076 7.875 0.201 RESID 23 (F): N 119.853 119.853 120.192 -0.339 RESID 23 (F): HA 5.010 5.010 4.839 0.171 RESID 23 (F): CA 53.272 53.272 56.034 -2.762 RESID 23 (F): CB 42.021 42.021 40.847 1.174 RESID 23 (F): H 7.611 7.611 7.904 -0.293 RESID 24 (E): N 119.255 119.255 125.595 -6.340 RESID 24 (E): HA 4.571 4.571 4.383 0.188 RESID 24 (E): CA 52.642 52.642 56.444 -3.802 RESID 24 (E): CB 28.881 28.881 30.157 -1.276 RESID 24 (E): H 8.958 8.958 8.529 0.429 RESID 25 (V): N 130.637 130.637 125.724 4.913 RESID 25 (V): HA 4.859 4.859 4.857 0.002 RESID 25 (V): CA 58.548 58.548 61.565 -3.017 RESID 25 (V): CB 30.439 30.439 34.354 -3.915 RESID 25 (V): H 9.678 9.678 8.623 1.055 RESID 26 (S): N 122.555 122.555 122.790 -0.235 RESID 26 (S): HA 5.289 5.289 5.613 -0.324 RESID 26 (S): CA 54.088 54.088 56.331 -2.243 RESID 26 (S): CB 62.476 62.476 65.678 -3.202 RESID 26 (S): H 8.883 8.883 8.546 0.337 RESID 27 (V): N 113.682 113.682 117.399 -3.717 RESID 27 (V): HA 5.269 5.269 4.463 0.806 RESID 27 (V): CA 56.005 56.005 60.416 -4.411 RESID 27 (V): CB 34.158 34.158 33.422 0.736 RESID 27 (V): H 8.493 8.493 8.971 -0.478 RESID 28 (S): N 116.852 116.852 122.086 -5.234 RESID 28 (S): HA 5.410 5.410 4.770 0.640 RESID 28 (S): CA 54.633 54.633 58.771 -4.138 RESID 28 (S): CB 62.095 62.095 63.612 -1.517 RESID 28 (S): H 8.709 8.709 8.218 0.491 RESID 29 (I): N 128.765 128.765 125.385 3.380 RESID 29 (I): HA 5.224 5.224 4.535 0.689 RESID 29 (I): CA 57.247 57.247 59.753 -2.506 RESID 29 (I): CB 39.144 39.144 42.104 -2.960 RESID 29 (I): H 9.631 9.631 8.798 0.833 RESID 30 (G): N 112.478 112.478 110.391 2.087 RESID 30 (G): CA 42.140 42.140 45.361 -3.221 RESID 30 (G): H 8.095 8.095 7.812 0.283 RESID 31 (G): N 108.502 108.502 105.315 3.187 RESID 31 (G): CA 43.201 43.201 44.703 -1.502 RESID 31 (G): H 9.755 9.755 8.093 1.662 RESID 32 (A): N 122.020 122.020 121.972 0.048 RESID 32 (A): HA 4.967 4.967 5.223 -0.256 RESID 32 (A): CA 48.540 48.540 50.924 -2.384 RESID 32 (A): CB 21.078 21.078 22.352 -1.274 RESID 32 (A): H 7.338 7.338 7.651 -0.313 RESID 33 (D): N 121.217 121.217 122.721 -1.504 RESID 33 (D): HA 3.680 3.680 5.069 -1.389 RESID 33 (D): CA 49.520 49.520 52.197 -2.677 RESID 33 (D): CB 40.840 40.840 43.177 -2.337 RESID 33 (D): H 8.945 8.945 8.602 0.343 RESID 34 (K): N 117.693 117.693 121.456 -3.763 RESID 34 (K): HA 4.017 4.017 4.159 -0.142 RESID 34 (K): CA 56.700 56.700 56.437 0.263 RESID 34 (K): CB 29.772 29.772 31.311 -1.540 RESID 34 (K): H 8.200 8.200 8.405 -0.205 RESID 35 (G): N 106.697 106.697 113.412 -6.715 RESID 35 (G): CA 42.719 42.719 44.714 -1.995 RESID 35 (G): H 8.653 8.653 8.318 0.335 RESID 36 (G): N 110.824 110.824 108.557 2.267 RESID 36 (G): CA 41.099 41.099 44.761 -3.662 RESID 36 (G): H 7.601 7.601 7.593 0.008 RESID 37 (P): HA 4.571 4.571 4.687 -0.116 RESID 37 (P): CA 60.012 60.012 62.303 -2.292 RESID 37 (P): CB 29.470 29.470 32.327 -2.857 RESID 38 (A): N 127.841 127.841 126.824 1.017 RESID 38 (A): HA 4.127 4.127 4.499 -0.372 RESID 38 (A): CA 48.117 48.117 50.621 -2.504 RESID 38 (A): CB 16.655 16.655 19.784 -3.129 RESID 38 (A): H 7.486 7.486 8.102 -0.616 RESID 39 (K): N 121.148 121.148 126.291 -5.143 RESID 39 (K): HA 4.115 4.115 4.203 -0.088 RESID 39 (K): CA 55.674 55.674 56.957 -1.283 RESID 39 (K): CB 31.223 31.223 31.396 -0.173 RESID 39 (K): H 8.042 8.042 8.602 -0.560 RESID 40 (L): N 118.817 118.817 123.649 -4.832 RESID 40 (L): HA 5.122 5.122 4.719 0.403 RESID 40 (L): CA 50.156 50.156 54.072 -3.916 RESID 40 (L): CB 42.172 42.172 42.387 -0.215 RESID 40 (L): H 7.901 7.901 8.614 -0.713 RESID 41 (Y): N 117.843 117.843 116.889 0.954 RESID 41 (Y): HA 5.303 5.303 5.316 -0.013 RESID 41 (Y): CA 53.394 53.394 56.855 -3.461 RESID 41 (Y): CB 39.419 39.419 42.688 -3.268 RESID 41 (Y): H 9.109 9.109 9.246 -0.137 RESID 42 (N): N 117.689 117.689 117.855 -0.166 RESID 42 (N): HA 4.984 4.984 5.100 -0.116 RESID 42 (N): CA 48.001 48.001 51.398 -3.397 RESID 42 (N): CB 36.514 36.514 40.742 -4.228 RESID 42 (N): H 8.239 8.239 8.563 -0.324 RESID 43 (D): N 116.760 116.760 118.368 -1.608 RESID 43 (D): HA 4.170 4.170 4.564 -0.394 RESID 43 (D): CA 53.123 53.123 55.639 -2.515 RESID 43 (D): CB 37.355 37.355 40.639 -3.284 RESID 43 (D): H 8.650 8.650 8.725 -0.075 RESID 44 (K): N 118.108 118.108 117.901 0.207 RESID 44 (K): HA 4.359 4.359 4.249 0.110 RESID 44 (K): CA 52.676 52.676 56.586 -3.910 RESID 44 (K): CB 30.170 30.170 32.815 -2.645 RESID 44 (K): H 7.505 7.505 8.284 -0.779 RESID 45 (G): N 108.163 108.163 108.894 -0.731 RESID 45 (G): CA 42.988 42.988 45.340 -2.352 RESID 45 (G): H 8.117 8.117 7.819 0.298 RESID 46 (E): N 120.173 120.173 119.032 1.141 RESID 46 (E): HA 4.345 4.345 4.606 -0.261 RESID 46 (E): CA 52.409 52.409 54.136 -1.727 RESID 46 (E): CB 27.408 27.408 31.071 -3.663 RESID 46 (E): H 7.884 7.884 8.273 -0.389 RESID 47 (Y): N 123.803 123.803 120.652 3.151 RESID 47 (Y): HA 4.351 4.351 4.093 0.258 RESID 47 (Y): CA 54.317 54.317 56.883 -2.566 RESID 47 (Y): CB 35.858 35.858 39.086 -3.228 RESID 47 (Y): H 8.710 8.710 8.419 0.291 RESID 48 (I): N 123.458 123.458 118.038 5.420 RESID 48 (I): HA 4.173 4.173 4.250 -0.077 RESID 48 (I): CA 58.314 58.314 59.935 -1.621 RESID 48 (I): CB 36.129 36.129 38.297 -2.168 RESID 48 (I): H 8.416 8.416 8.253 0.163 RESID 49 (G): N 107.257 107.257 110.330 -3.073 RESID 49 (G): CA 41.367 41.367 44.845 -3.478 RESID 49 (G): H 5.472 5.472 8.090 -2.618 RESID 50 (D): N 116.887 116.887 114.764 2.123 RESID 50 (D): HA 5.043 5.043 4.794 0.249 RESID 50 (D): CA 50.588 50.588 53.966 -3.378 RESID 50 (D): CB 37.448 37.448 42.255 -4.807 RESID 50 (D): H 8.234 8.234 8.601 -0.367 RESID 51 (S): N 112.664 112.664 112.155 0.509 RESID 51 (S): HA 4.439 4.439 4.324 0.115 RESID 51 (S): CA 55.489 55.489 57.877 -2.388 RESID 51 (S): CB 61.559 61.559 64.943 -3.384 RESID 51 (S): H 7.689 7.689 7.581 0.108 RESID 52 (Y): N 122.672 122.672 115.771 6.901 RESID 52 (Y): HA 4.732 4.732 4.764 -0.032 RESID 52 (Y): CA 55.168 55.168 57.853 -2.685 RESID 52 (Y): CB 38.599 38.599 38.202 0.397 RESID 52 (Y): H 8.231 8.231 7.890 0.341 RESID 53 (S): N 123.803 123.803 116.462 7.341 RESID 53 (S): HA 5.429 5.429 5.562 -0.133 RESID 53 (S): CA 53.508 53.508 57.305 -3.797 RESID 53 (S): CB 61.674 61.674 65.117 -3.443 RESID 53 (S): H 8.008 8.008 8.621 -0.613 RESID 54 (A): N 125.516 125.516 124.628 0.888 RESID 54 (A): HA 4.289 4.289 4.921 -0.632 RESID 54 (A): CA 49.097 49.097 50.423 -1.326 RESID 54 (A): CB 20.259 20.259 22.396 -2.137 RESID 54 (A): H 8.089 8.089 8.875 -0.786 RESID 55 (Q): N 118.838 118.838 119.515 -0.677 RESID 55 (Q): HA 4.975 4.975 5.172 -0.197 RESID 55 (Q): CA 52.306 52.306 53.935 -1.629 RESID 55 (Q): CB 26.138 26.138 32.300 -6.162 RESID 55 (Q): H 8.100 8.100 8.474 -0.374 RESID 56 (I): N 124.748 124.748 127.449 -2.701 RESID 56 (I): HA 4.246 4.246 4.080 0.166 RESID 56 (I): CA 57.529 57.529 60.929 -3.400 RESID 56 (I): CB 34.915 34.915 35.763 -0.848 RESID 56 (I): H 8.910 8.910 8.967 -0.057 RESID 57 (R): N 127.183 127.183 125.635 1.548 RESID 57 (R): HA 4.777 4.777 4.673 0.104 RESID 57 (R): CA 52.455 52.455 54.996 -2.541 RESID 57 (R): CB 28.839 28.839 31.339 -2.500 RESID 57 (R): H 8.979 8.979 8.427 0.552 RESID 58 (T): N 109.995 109.995 110.560 -0.565 RESID 58 (T): HA 4.529 4.529 4.549 -0.020 RESID 58 (T): CA 57.124 57.124 60.481 -3.357 RESID 58 (T): CB 68.143 68.143 70.470 -2.327 RESID 58 (T): H 7.150 7.150 7.449 -0.298 RESID 59 (A): N 123.143 123.143 121.706 1.437 RESID 59 (A): HA 4.167 4.167 4.205 -0.038 RESID 59 (A): CA 52.603 52.603 53.855 -1.252 RESID 59 (A): CB 16.910 16.910 19.152 -2.242 RESID 59 (A): H 8.531 8.531 8.429 0.102 RESID 60 (T): N 105.988 105.988 108.086 -2.098 RESID 60 (T): HA 5.471 5.471 5.093 0.378 RESID 60 (T): CA 56.904 56.904 60.844 -3.940 RESID 60 (T): CB 69.111 69.111 71.833 -2.722 RESID 60 (T): H 7.521 7.521 7.587 -0.066 RESID 61 (M): N 124.706 124.706 120.626 4.080 RESID 61 (M): HA 4.641 4.641 4.962 -0.321 RESID 61 (M): CA 52.883 52.883 54.501 -1.618 RESID 61 (M): CB 32.345 32.345 37.633 -5.288 RESID 61 (M): H 8.758 8.758 9.182 -0.424 RESID 62 (S): N 117.004 117.004 114.288 2.716 RESID 62 (S): HA 5.551 5.551 5.251 0.300 RESID 62 (S): CA 54.255 54.255 57.847 -3.592 RESID 62 (S): CB 64.130 64.130 65.295 -1.165 RESID 62 (S): H 8.164 8.164 8.514 -0.350 RESID 63 (C): N 120.270 120.270 118.049 2.221 RESID 63 (C): HA 5.075 5.075 5.283 -0.208 RESID 63 (C): CA 54.676 54.676 58.083 -3.406 RESID 63 (C): CB 28.679 28.679 32.922 -4.242 RESID 63 (C): H 8.537 8.537 8.657 -0.120 RESID 64 (C): N 120.868 120.868 117.066 3.802 RESID 64 (C): HA 5.918 5.918 5.415 0.503 RESID 64 (C): CA 53.204 53.204 56.075 -2.871 RESID 64 (C): CB 30.216 30.216 31.948 -1.732 RESID 64 (C): H 9.307 9.307 9.264 0.043 RESID 65 (T): N 109.830 109.830 113.903 -4.073 RESID 65 (T): HA 5.426 5.426 4.850 0.576 RESID 65 (T): CA 58.465 58.465 60.608 -2.143 RESID 65 (T): CB 69.665 69.665 71.044 -1.379 RESID 65 (T): H 8.447 8.447 8.162 0.285 RESID 66 (N): N 114.459 114.459 120.628 -6.169 RESID 66 (N): HA 4.656 4.656 4.537 0.119 RESID 66 (N): CA 49.879 49.879 52.709 -2.830 RESID 66 (N): CB 36.267 36.267 38.961 -2.694 RESID 66 (N): H 9.300 9.300 8.288 1.012 RESID 67 (G): N 103.647 103.647 107.100 -3.453 RESID 67 (G): CA 43.796 43.796 45.273 -1.477 RESID 67 (G): H 8.237 8.237 8.700 -0.463 RESID 69 (A): N 121.911 121.911 122.925 -1.014 RESID 69 (A): HA 4.244 4.244 4.198 0.046 RESID 69 (A): CA 49.758 49.758 52.679 -2.921 RESID 69 (A): CB 17.376 17.376 19.381 -2.005 RESID 69 (A): H 7.677 7.677 7.188 0.489 RESID 70 (F): N 114.118 114.118 115.550 -1.432 RESID 70 (F): HA 4.965 4.965 4.791 0.174 RESID 70 (F): CA 53.129 53.129 57.647 -4.518 RESID 70 (F): CB 37.917 37.917 41.760 -3.843 RESID 70 (F): H 8.549 8.549 7.594 0.955 RESID 71 (F): N 110.252 110.252 110.650 -0.398 RESID 71 (F): HA 4.247 4.247 4.251 -0.004 RESID 71 (F): CA 54.475 54.475 55.742 -1.267 RESID 71 (F): CB 38.123 38.123 40.638 -2.515 RESID 71 (F): H 6.617 6.617 6.879 -0.262 RESID 72 (M): N 118.637 118.637 118.436 0.201 RESID 72 (M): HA 4.800 4.800 4.967 -0.167 RESID 72 (M): CA 53.108 53.108 55.211 -2.103 RESID 72 (M): CB 35.826 35.826 36.780 -0.954 RESID 72 (M): H 8.162 8.162 8.344 -0.182 RESID 73 (T): N 117.278 117.278 116.920 0.358 RESID 73 (T): HA 5.018 5.018 4.964 0.054 RESID 73 (T): CA 58.316 58.316 60.936 -2.620 RESID 73 (T): CB 69.118 69.118 71.354 -2.236 RESID 73 (T): H 9.220 9.220 8.671 0.549 RESID 74 (C): N 124.101 124.101 122.265 1.836 RESID 74 (C): HA 5.076 5.076 4.797 0.279 RESID 74 (C): CA 54.219 54.219 57.447 -3.228 RESID 74 (C): CB 27.012 27.012 28.237 -1.225 RESID 74 (C): H 8.958 8.958 8.572 0.386 RESID 75 (A): N 132.901 132.901 123.580 9.321 RESID 75 (A): HA 4.975 4.975 3.991 0.984 RESID 75 (A): CA 47.826 47.826 52.803 -4.977 RESID 75 (A): CB 18.111 18.111 18.751 -0.640 RESID 75 (A): H 8.834 8.834 7.317 1.517 RESID 76 (G): N 110.691 110.691 110.150 0.541 RESID 76 (G): CA 41.784 41.784 44.411 -2.627 RESID 76 (G): H 8.265 8.265 7.369 0.896 RESID 77 (S): N 115.145 115.145 112.995 2.150 RESID 77 (S): HA 4.980 4.980 5.263 -0.283 RESID 77 (S): CA 54.022 54.022 57.639 -3.617 RESID 77 (S): CB 62.987 62.987 66.870 -3.883 RESID 77 (S): H 8.723 8.723 9.013 -0.290 RESID 78 (V): N 124.775 124.775 120.238 4.537 RESID 78 (V): HA 4.634 4.634 5.127 -0.493 RESID 78 (V): CA 58.437 58.437 60.794 -2.357 RESID 78 (V): CB 32.177 32.177 35.409 -3.232 RESID 78 (V): H 8.963 8.963 8.773 0.190 RESID 79 (S): N 118.951 118.951 119.032 -0.081 RESID 79 (S): HA 5.619 5.619 5.111 0.508 RESID 79 (S): CA 53.011 53.011 57.063 -4.052 RESID 79 (S): CB 64.197 64.197 66.766 -2.568 RESID 79 (S): H 8.661 8.661 8.932 -0.271 RESID 80 (S): N 114.750 114.750 114.561 0.189 RESID 80 (S): HA 4.439 4.439 4.480 -0.041 RESID 80 (S): CA 56.198 56.198 56.856 -0.658 RESID 80 (S): CB 63.490 63.490 64.258 -0.768 RESID 80 (S): H 8.563 8.563 8.782 -0.219 RESID 81 (I): N 120.003 120.003 114.883 5.120 RESID 81 (I): HA 4.576 4.576 4.449 0.127 RESID 81 (I): CA 57.951 57.951 60.942 -2.991 RESID 81 (I): CB 36.011 36.011 38.894 -2.883 RESID 81 (I): H 8.366 8.366 8.472 -0.106 RESID 82 (S): N 119.139 119.139 117.234 1.905 RESID 82 (S): HA 4.158 4.158 4.614 -0.456 RESID 82 (S): CA 56.910 56.910 56.738 0.172 RESID 82 (S): CB 62.055 62.055 64.954 -2.899 RESID 82 (S): H 8.204 8.204 7.560 0.644 RESID 83 (E): N 118.350 118.350 119.848 -1.498 RESID 83 (E): HA 4.133 4.133 4.349 -0.216 RESID 83 (E): CA 53.267 53.267 56.678 -3.411 RESID 83 (E): CB 27.763 27.763 30.497 -2.734 RESID 83 (E): H 8.381 8.381 8.685 -0.304 RESID 84 (A): N 121.665 121.665 123.271 -1.606 RESID 84 (A): HA 3.542 3.542 4.032 -0.490 RESID 84 (A): CA 50.621 50.621 53.562 -2.941 RESID 84 (A): CB 16.540 16.540 18.786 -2.246 RESID 84 (A): H 8.482 8.482 8.449 0.033 RESID 85 (G): N 108.356 108.356 107.583 0.773 RESID 85 (G): CA 42.955 42.955 45.233 -2.279 RESID 85 (G): H 8.078 8.078 8.696 -0.618 RESID 86 (K): N 121.491 121.491 123.079 -1.588 RESID 86 (K): HA 4.638 4.638 4.311 0.327 RESID 86 (K): CA 51.073 51.073 55.523 -4.450 RESID 86 (K): CB 29.750 29.750 32.093 -2.343 RESID 86 (K): H 8.225 8.225 8.248 -0.023 RESID 87 (R): N 121.874 121.874 123.142 -1.268 RESID 87 (R): HA 5.673 5.673 4.797 0.876 RESID 87 (R): CA 52.139 52.139 55.829 -3.690 RESID 87 (R): CB 32.163 32.163 32.064 0.099 RESID 87 (R): H 9.979 9.979 8.649 1.330 RESID 88 (L): N 125.264 125.264 119.714 5.550 RESID 88 (L): HA 4.562 4.562 5.030 -0.468 RESID 88 (L): CA 50.284 50.284 54.473 -4.189 RESID 88 (L): CB 42.309 42.309 45.962 -3.653 RESID 88 (L): H 8.756 8.756 8.253 0.503 RESID 89 (H): N 125.453 125.453 124.353 1.100 RESID 89 (H): HA 5.188 5.188 5.294 -0.106 RESID 89 (H): CA 51.389 51.389 54.477 -3.088 RESID 89 (H): CB 27.731 27.731 34.061 -6.330 RESID 89 (H): H 8.910 8.910 8.997 -0.087 RESID 90 (I): N 126.486 126.486 124.319 2.167 RESID 90 (I): HA 5.020 5.020 4.749 0.271 RESID 90 (I): CA 55.642 55.642 59.732 -4.090 RESID 90 (I): CB 38.696 38.696 42.155 -3.459 RESID 90 (I): H 8.689 8.689 8.835 -0.146 RESID 91 (T): N 123.200 123.200 121.938 1.262 RESID 91 (T): HA 5.017 5.017 4.861 0.156 RESID 91 (T): CA 58.555 58.555 61.923 -3.368 RESID 91 (T): CB 68.702 68.702 71.728 -3.026 RESID 91 (T): H 8.636 8.636 8.383 0.253 RESID 92 (V): N 127.071 127.071 126.601 0.470 RESID 92 (V): HA 5.018 5.018 4.762 0.256 RESID 92 (V): CA 57.969 57.969 61.518 -3.549 RESID 92 (V): CB 31.323 31.323 35.661 -4.338 RESID 92 (V): H 9.162 9.162 8.921 0.240 RESID 93 (I): N 127.095 127.095 126.984 0.111 RESID 93 (I): HA 4.461 4.461 4.890 -0.429 RESID 93 (I): CA 57.972 57.972 59.300 -1.327 RESID 93 (I): CB 38.929 38.929 42.778 -3.849 RESID 93 (I): H 9.313 9.313 8.818 0.495 RESID 94 (G): N 111.893 111.893 109.378 2.515 RESID 94 (G): CA 41.781 41.781 44.288 -2.507 RESID 94 (G): H 8.577 8.577 8.650 -0.073 RESID 95 (Y): N 123.099 123.099 121.780 1.319 RESID 95 (Y): HA 5.399 5.399 5.637 -0.238 RESID 95 (Y): CA 54.052 54.052 56.182 -2.130 RESID 95 (Y): CB 41.285 41.285 43.662 -2.377 RESID 95 (Y): H 9.640 9.640 9.252 0.388 RESID 96 (I): N 116.705 116.705 121.461 -4.756 RESID 96 (I): HA 4.208 4.208 4.005 0.203 RESID 96 (I): CA 58.977 58.977 60.782 -1.805 RESID 96 (I): CB 37.245 37.245 40.186 -2.941 RESID 96 (I): H 8.270 8.270 8.984 -0.714 RESID 97 (D): N 130.442 130.442 127.481 2.961 RESID 97 (D): HA 4.165 4.165 4.231 -0.066 RESID 97 (D): CA 53.736 53.736 57.713 -3.977 RESID 97 (D): CB 36.870 36.870 40.529 -3.659 RESID 97 (D): H 9.849 9.849 8.851 0.998 RESID 98 (D): N 114.957 114.957 119.000 -4.043 RESID 98 (D): HA 4.694 4.694 4.771 -0.077 RESID 98 (D): CB 36.266 36.266 42.114 -5.848 RESID 98 (D): H 8.355 8.355 8.139 0.216 RESID 99 (K): N 121.680 121.680 119.485 2.195 RESID 99 (K): HA 4.590 4.590 4.753 -0.163 RESID 99 (K): CA 52.354 52.354 54.944 -2.590 RESID 99 (K): CB 30.958 30.958 36.448 -5.490 RESID 99 (K): H 8.049 8.049 7.868 0.181 RESID 100 (E): N 127.574 127.574 124.332 3.242 RESID 100 (E): HA 3.804 3.804 4.301 -0.497 RESID 100 (E): CA 54.562 54.562 57.058 -2.496 RESID 100 (E): CB 26.808 26.808 30.270 -3.462 RESID 100 (E): H 8.839 8.839 8.878 -0.039 RESID 101 (V): N 120.606 120.606 120.697 -0.091 RESID 101 (V): HA 4.534 4.534 4.501 0.033 RESID 101 (V): CA 58.379 58.379 62.326 -3.947 RESID 101 (V): CB 31.223 31.223 33.984 -2.761 RESID 101 (V): H 8.997 8.997 8.481 0.516 RESID 102 (N): N 118.568 118.568 119.266 -0.698 RESID 102 (N): HA 4.782 4.782 4.933 -0.151 RESID 102 (N): CA 50.154 50.154 53.002 -2.848 RESID 102 (N): CB 38.848 38.848 41.619 -2.771 RESID 102 (N): H 7.598 7.598 7.651 -0.053 RESID 103 (R): N 120.366 120.366 118.973 1.393 RESID 103 (R): HA 5.051 5.051 5.189 -0.138 RESID 103 (R): CA 52.900 52.900 55.376 -2.476 RESID 103 (R): CB 31.710 31.710 32.815 -1.105 RESID 103 (R): H 8.155 8.155 8.355 -0.201 RESID 104 (L): N 128.859 128.859 115.796 13.063 RESID 104 (L): HA 4.553 4.553 4.996 -0.443 RESID 104 (L): CA 51.272 51.272 53.813 -2.541 RESID 104 (L): CB 43.549 43.549 45.954 -2.405 RESID 104 (L): H 9.271 9.271 8.867 0.404 RESID 105 (E): N 125.663 125.663 117.969 7.694 RESID 105 (E): HA 5.179 5.179 4.834 0.345 RESID 105 (E): CA 51.966 51.966 55.003 -3.037 RESID 105 (E): CB 29.358 29.358 32.912 -3.554 RESID 105 (E): H 8.346 8.346 8.430 -0.084 RESID 106 (K): N 123.659 123.659 120.008 3.651 RESID 106 (K): HA 4.281 4.281 4.521 -0.240 RESID 106 (K): CA 51.118 51.118 55.167 -4.049 RESID 106 (K): CB 34.761 34.761 36.881 -2.120 RESID 106 (K): H 8.526 8.526 8.188 0.338 RESID 107 (E): N 121.917 121.917 119.701 2.216 RESID 107 (E): HA 4.949 4.949 5.084 -0.135 RESID 107 (E): CA 51.404 51.404 54.665 -3.261 RESID 107 (E): CB 29.906 29.906 32.988 -3.082 RESID 107 (E): H 7.773 7.773 7.997 -0.224 RESID 108 (Y): N 124.981 124.981 120.921 4.060 RESID 108 (Y): HA 4.720 4.720 4.822 -0.102 RESID 108 (Y): CA 54.188 54.188 57.014 -2.826 RESID 108 (Y): CB 39.101 39.101 43.152 -4.051 RESID 108 (Y): H 9.031 9.031 9.083 -0.052 RESID 109 (I): N 121.680 121.680 119.729 1.951 RESID 109 (I): HA 5.471 5.471 4.906 0.565 RESID 109 (I): CA 56.592 56.592 60.139 -3.547 RESID 109 (I): CB 38.728 38.728 42.203 -3.474 RESID 109 (I): H 8.475 8.475 8.442 0.033 RESID 110 (T): N 117.537 117.537 115.974 1.563 RESID 110 (T): HA 4.521 4.521 4.518 0.003 RESID 110 (T): CA 59.337 59.337 61.942 -2.605 RESID 110 (T): CB 67.143 67.143 70.184 -3.041 RESID 110 (T): H 9.180 9.180 8.539 0.641 RESID 111 (D): N 122.428 122.428 124.154 -1.726 RESID 111 (D): HA 4.721 4.721 4.798 -0.077 RESID 111 (D): CA 50.135 50.135 54.351 -4.216 RESID 111 (D): CB 39.613 39.613 41.255 -1.642 RESID 111 (D): H 9.342 9.342 8.778 0.564 RESID 112 (G): N 110.714 110.714 106.775 3.939 RESID 112 (G): CA 43.084 43.084 44.950 -1.866 RESID 112 (G): H 8.333 8.333 8.381 -0.048 RESID 113 (N): N 119.462 119.462 119.473 -0.011 RESID 113 (N): HA 4.926 4.926 4.874 0.052 RESID 113 (N): CA 49.373 49.373 52.728 -3.355 RESID 113 (N): CB 37.377 37.377 38.993 -1.616 RESID 113 (N): H 8.210 8.210 8.087 0.123 RESID 114 (T): N 117.962 117.962 112.147 5.815 RESID 114 (T): HA 4.136 4.136 4.059 0.077 RESID 114 (T): CA 62.066 62.066 62.292 -0.226 RESID 114 (T): CB 66.489 66.489 69.503 -3.014 RESID 114 (T): H 8.436 8.436 8.134 0.302 RESID 115 (L): N 132.998 132.998 122.694 10.304 RESID 115 (L): HA 4.607 4.607 4.799 -0.192 RESID 115 (L): CA 52.335 52.335 54.591 -2.256 RESID 115 (L): CB 41.546 41.546 45.676 -4.130 RESID 115 (L): H 8.789 8.789 8.397 0.392 RESID 116 (I): N 126.586 126.586 123.590 2.996 RESID 116 (I): HA 4.784 4.784 5.082 -0.298 RESID 116 (I): CA 58.270 58.270 60.389 -2.119 RESID 116 (I): CB 37.909 37.909 41.736 -3.827 RESID 116 (I): H 8.637 8.637 8.311 0.326 RESID 117 (E): N 127.084 127.084 123.403 3.681 RESID 117 (E): HA 4.830 4.830 4.824 0.006 RESID 117 (E): CA 51.847 51.847 55.535 -3.688 RESID 117 (E): CB 32.299 32.299 34.620 -2.321 RESID 117 (E): H 8.933 8.933 8.940 -0.007 RESID 118 (T): N 110.826 110.826 111.492 -0.666 RESID 118 (T): HA 5.190 5.190 5.548 -0.358 RESID 118 (T): CA 57.036 57.036 60.470 -3.434 RESID 118 (T): CB 69.888 69.888 71.730 -1.841 RESID 118 (T): H 8.664 8.664 8.482 0.182 RESID 119 (F): N 115.915 115.915 115.683 0.232 RESID 119 (F): HA 4.999 4.999 5.010 -0.011 RESID 119 (F): CA 53.804 53.804 57.264 -3.460 RESID 119 (F): CB 39.787 39.787 41.331 -1.544 RESID 119 (F): H 8.087 8.087 8.705 -0.618 RESID 120 (S): N 114.953 114.953 116.292 -1.339 RESID 120 (S): HA 5.383 5.383 4.699 0.684 RESID 120 (S): CA 55.192 55.192 57.591 -2.399 RESID 120 (S): CB 62.113 62.113 64.945 -2.832 RESID 120 (S): H 8.627 8.627 8.653 -0.026 RESID 121 (V): N 124.122 124.122 123.303 0.819 RESID 121 (V): HA 4.349 4.349 4.308 0.041 RESID 121 (V): CA 59.005 59.005 62.087 -3.082 RESID 121 (V): CB 34.127 34.127 33.841 0.286 RESID 121 (V): H 8.866 8.866 8.270 0.596 RESID 122 (S): N 119.703 119.703 119.907 -0.204 RESID 122 (S): HA 5.598 5.598 5.030 0.568 RESID 122 (S): CA 53.065 53.065 57.924 -4.859 RESID 122 (S): CB 63.442 63.442 64.353 -0.911 RESID 122 (S): H 8.334 8.334 8.311 0.023 RESID 123 (T): N 113.276 113.276 110.962 2.314 RESID 123 (T): HA 4.093 4.093 4.715 -0.622 RESID 123 (T): CA 60.143 60.143 61.300 -1.157 RESID 123 (T): CB 64.437 64.437 69.944 -5.507 RESID 123 (T): H 8.898 8.898 8.267 0.631 RESID 124 (K): N 119.191 119.191 120.538 -1.347 RESID 124 (K): HA 4.324 4.324 4.574 -0.250 RESID 124 (K): CA 53.486 53.486 56.784 -3.298 RESID 124 (K): CB 32.376 32.376 34.628 -2.252 RESID 124 (K): H 7.569 7.569 7.669 -0.100 RESID 125 (E): N 124.243 124.243 124.979 -0.736 RESID 125 (E): HA 4.255 4.255 4.730 -0.475 RESID 125 (E): CA 53.830 53.830 55.790 -1.960 RESID 125 (E): CB 27.674 27.674 31.897 -4.223 RESID 125 (E): H 8.359 8.359 8.436 -0.077 N HA C CA CB H RESID 3 (S): -1.627 -0.064 ----- -3.340 -2.477 -0.188 RESID 4 (D): -0.906 -0.330 ----- -3.161 -1.091 -0.365 RESID 5 (F): -3.271 -0.191 ----- -3.043 -3.736 -0.156 RESID 6 (Q): 2.081 -0.217 ----- -2.172 -4.175 0.401 RESID 7 (T): 2.912 0.112 ----- -2.321 -2.672 -0.010 RESID 8 (G): 3.139 ----- ----- -1.141 ----- 0.818 RESID 9 (I): -2.532 -0.454 ----- -1.039 -4.488 0.424 RESID 10 (H): 6.364 0.185 ----- -3.556 -0.374 -0.281 RESID 11 (K): 6.808 0.152 ----- -2.830 -1.217 -0.125 RESID 12 (I): 5.023 0.109 ----- -3.832 -4.058 -0.379 RESID 13 (V): 7.939 -0.336 ----- -2.251 -2.029 0.503 RESID 14 (I): 1.103 -0.014 ----- -2.569 -3.876 0.209 RESID 15 (Q): 3.774 0.204 ----- -3.110 -3.353 0.340 RESID 16 (Q): 1.512 0.303 ----- -3.410 -2.944 0.867 RESID 17 (S): 1.263 -0.269 ----- -2.566 -2.111 0.122 RESID 18 (G): -1.322 ----- ----- -3.063 ----- 0.605 RESID 19 (D): 3.533 0.375 ----- -1.557 -1.207 1.658 RESID 20 (T): -0.883 -0.706 ----- 0.636 -3.646 0.371 RESID 21 (D): -0.926 -0.373 ----- -1.976 -4.495 0.759 RESID 22 (S): -0.398 -0.251 ----- -1.772 -3.535 0.201 RESID 23 (F): -0.339 0.171 ----- -2.762 1.174 -0.293 RESID 24 (E): -6.340 0.188 ----- -3.802 -1.276 0.429 RESID 25 (V): 4.913 0.002 ----- -3.017 -3.915 1.055 RESID 26 (S): -0.235 -0.324 ----- -2.243 -3.202 0.337 RESID 27 (V): -3.717 0.806 ----- -4.411 0.736 -0.478 RESID 28 (S): -5.234 0.640 ----- -4.138 -1.517 0.491 RESID 29 (I): 3.380 0.689 ----- -2.506 -2.960 0.833 RESID 30 (G): 2.087 ----- ----- -3.221 ----- 0.283 RESID 31 (G): 3.187 ----- ----- -1.502 ----- 1.662 RESID 32 (A): 0.048 -0.256 ----- -2.384 -1.274 -0.313 RESID 33 (D): -1.504 -1.389 ----- -2.677 -2.337 0.343 RESID 34 (K): -3.763 -0.142 ----- 0.263 -1.540 -0.205 RESID 35 (G): -6.715 ----- ----- -1.995 ----- 0.335 RESID 36 (G): 2.267 ----- ----- -3.662 ----- 0.008 RESID 37 (P): ----- -0.116 ----- -2.292 -2.857 ----- RESID 38 (A): 1.017 -0.372 ----- -2.504 -3.129 -0.616 RESID 39 (K): -5.143 -0.088 ----- -1.283 -0.173 -0.560 RESID 40 (L): -4.832 0.403 ----- -3.916 -0.215 -0.713 RESID 41 (Y): 0.954 -0.013 ----- -3.461 -3.268 -0.137 RESID 42 (N): -0.166 -0.116 ----- -3.397 -4.228 -0.324 RESID 43 (D): -1.608 -0.394 ----- -2.515 -3.284 -0.075 RESID 44 (K): 0.207 0.110 ----- -3.910 -2.645 -0.779 RESID 45 (G): -0.731 ----- ----- -2.352 ----- 0.298 RESID 46 (E): 1.141 -0.261 ----- -1.727 -3.663 -0.389 RESID 47 (Y): 3.151 0.258 ----- -2.566 -3.228 0.291 RESID 48 (I): 5.420 -0.077 ----- -1.621 -2.168 0.163 RESID 49 (G): -3.073 ----- ----- -3.478 ----- -2.618 RESID 50 (D): 2.123 0.249 ----- -3.378 -4.807 -0.367 RESID 51 (S): 0.509 0.115 ----- -2.388 -3.384 0.108 RESID 52 (Y): 6.901 -0.032 ----- -2.685 0.397 0.341 RESID 53 (S): 7.341 -0.133 ----- -3.797 -3.443 -0.613 RESID 54 (A): 0.888 -0.632 ----- -1.326 -2.137 -0.786 RESID 55 (Q): -0.677 -0.197 ----- -1.629 -6.162 -0.374 RESID 56 (I): -2.701 0.166 ----- -3.400 -0.848 -0.057 RESID 57 (R): 1.548 0.104 ----- -2.541 -2.500 0.552 RESID 58 (T): -0.565 -0.020 ----- -3.357 -2.327 -0.298 RESID 59 (A): 1.437 -0.038 ----- -1.252 -2.242 0.102 RESID 60 (T): -2.098 0.378 ----- -3.940 -2.722 -0.066 RESID 61 (M): 4.080 -0.321 ----- -1.618 -5.288 -0.424 RESID 62 (S): 2.716 0.300 ----- -3.592 -1.165 -0.350 RESID 63 (C): 2.221 -0.208 ----- -3.406 -4.242 -0.120 RESID 64 (C): 3.802 0.503 ----- -2.871 -1.732 0.043 RESID 65 (T): -4.073 0.576 ----- -2.143 -1.379 0.285 RESID 66 (N): -6.169 0.119 ----- -2.830 -2.694 1.012 RESID 67 (G): -3.453 ----- ----- -1.477 ----- -0.463 RESID 69 (A): -1.014 0.046 ----- -2.921 -2.005 0.489 RESID 70 (F): -1.432 0.174 ----- -4.518 -3.843 0.955 RESID 71 (F): -0.398 -0.004 ----- -1.267 -2.515 -0.262 RESID 72 (M): 0.201 -0.167 ----- -2.103 -0.954 -0.182 RESID 73 (T): 0.358 0.054 ----- -2.620 -2.236 0.549 RESID 74 (C): 1.836 0.279 ----- -3.228 -1.225 0.386 RESID 75 (A): 9.321 0.984 ----- -4.977 -0.640 1.517 RESID 76 (G): 0.541 ----- ----- -2.627 ----- 0.896 RESID 77 (S): 2.150 -0.283 ----- -3.617 -3.883 -0.290 RESID 78 (V): 4.537 -0.493 ----- -2.357 -3.232 0.190 RESID 79 (S): -0.081 0.508 ----- -4.052 -2.568 -0.271 RESID 80 (S): 0.189 -0.041 ----- -0.658 -0.768 -0.219 RESID 81 (I): 5.120 0.127 ----- -2.991 -2.883 -0.106 RESID 82 (S): 1.905 -0.456 ----- 0.172 -2.899 0.644 RESID 83 (E): -1.498 -0.216 ----- -3.411 -2.734 -0.304 RESID 84 (A): -1.606 -0.490 ----- -2.941 -2.246 0.033 RESID 85 (G): 0.773 ----- ----- -2.279 ----- -0.618 RESID 86 (K): -1.588 0.327 ----- -4.450 -2.343 -0.023 RESID 87 (R): -1.268 0.876 ----- -3.690 0.099 1.330 RESID 88 (L): 5.550 -0.468 ----- -4.189 -3.653 0.503 RESID 89 (H): 1.100 -0.106 ----- -3.088 -6.330 -0.087 RESID 90 (I): 2.167 0.271 ----- -4.090 -3.459 -0.146 RESID 91 (T): 1.262 0.156 ----- -3.368 -3.026 0.253 RESID 92 (V): 0.470 0.256 ----- -3.549 -4.338 0.240 RESID 93 (I): 0.111 -0.429 ----- -1.327 -3.849 0.495 RESID 94 (G): 2.515 ----- ----- -2.507 ----- -0.073 RESID 95 (Y): 1.319 -0.238 ----- -2.130 -2.377 0.388 RESID 96 (I): -4.756 0.203 ----- -1.805 -2.941 -0.714 RESID 97 (D): 2.961 -0.066 ----- -3.977 -3.659 0.998 RESID 98 (D): -4.043 -0.077 ----- ----- -5.848 0.216 RESID 99 (K): 2.195 -0.163 ----- -2.590 -5.490 0.181 RESID 100 (E): 3.242 -0.497 ----- -2.496 -3.462 -0.039 RESID 101 (V): -0.091 0.033 ----- -3.947 -2.761 0.516 RESID 102 (N): -0.698 -0.151 ----- -2.848 -2.771 -0.053 RESID 103 (R): 1.393 -0.138 ----- -2.476 -1.105 -0.201 RESID 104 (L): 13.063 -0.443 ----- -2.541 -2.405 0.404 RESID 105 (E): 7.694 0.345 ----- -3.037 -3.554 -0.084 RESID 106 (K): 3.651 -0.240 ----- -4.049 -2.120 0.338 RESID 107 (E): 2.216 -0.135 ----- -3.261 -3.082 -0.224 RESID 108 (Y): 4.060 -0.102 ----- -2.826 -4.051 -0.052 RESID 109 (I): 1.951 0.565 ----- -3.547 -3.474 0.033 RESID 110 (T): 1.563 0.003 ----- -2.605 -3.041 0.641 RESID 111 (D): -1.726 -0.077 ----- -4.216 -1.642 0.564 RESID 112 (G): 3.939 ----- ----- -1.866 ----- -0.048 RESID 113 (N): -0.011 0.052 ----- -3.355 -1.616 0.123 RESID 114 (T): 5.815 0.077 ----- -0.226 -3.014 0.302 RESID 115 (L): 10.304 -0.192 ----- -2.256 -4.130 0.392 RESID 116 (I): 2.996 -0.298 ----- -2.119 -3.827 0.326 RESID 117 (E): 3.681 0.006 ----- -3.688 -2.321 -0.007 RESID 118 (T): -0.666 -0.358 ----- -3.434 -1.841 0.182 RESID 119 (F): 0.232 -0.011 ----- -3.460 -1.544 -0.618 RESID 120 (S): -1.339 0.684 ----- -2.399 -2.832 -0.026 RESID 121 (V): 0.819 0.041 ----- -3.082 0.286 0.596 RESID 122 (S): -0.204 0.568 ----- -4.859 -0.911 0.023 RESID 123 (T): 2.314 -0.622 ----- -1.157 -5.507 0.631 RESID 124 (K): -1.347 -0.250 ----- -3.298 -2.252 -0.100 RESID 125 (E): -0.736 -0.475 ----- -1.960 -4.223 -0.077 DATA CS_STAT_INFO N RMS: 3.549 ppm Count: 121 Average Difference: -1.015 +/- 3.415 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 109 Average Difference: 0.020 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 122 Average Difference: 2.720 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 3.051 ppm Count: 110 Average Difference: 2.690 +/- 1.445 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 121 Average Difference: -0.114 +/- 0.551 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.816 -1.118 RESID 2 (A): CB 16.688 16.688 18.866 -2.178 RESID 3 (S): N 113.663 113.663 116.987 -3.324 RESID 3 (S): HA 4.296 4.296 4.566 -0.271 RESID 3 (S): CA 55.573 55.573 57.489 -1.916 RESID 3 (S): CB 60.888 60.888 65.241 -4.353 RESID 3 (S): H 8.301 8.301 8.447 -0.146 RESID 4 (D): N 121.532 121.532 121.538 -0.006 RESID 4 (D): HA 4.394 4.394 4.814 -0.420 RESID 4 (D): CA 51.748 51.748 55.116 -3.368 RESID 4 (D): CB 38.614 38.614 41.317 -2.703 RESID 4 (D): H 7.874 7.874 8.416 -0.542 RESID 5 (F): N 119.126 119.126 121.542 -2.416 RESID 5 (F): HA 4.535 4.535 4.711 -0.176 RESID 5 (F): CA 54.589 54.589 58.112 -3.523 RESID 5 (F): CB 37.079 37.079 40.385 -3.306 RESID 5 (F): H 7.832 7.832 8.507 -0.675 RESID 6 (Q): N 122.092 122.092 120.328 1.764 RESID 6 (Q): HA 4.417 4.417 4.630 -0.213 RESID 6 (Q): CA 53.128 53.128 55.367 -2.240 RESID 6 (Q): CB 27.477 27.477 30.212 -2.736 RESID 6 (Q): H 8.447 8.447 8.099 0.348 RESID 7 (T): N 114.717 114.717 115.607 -0.890 RESID 7 (T): HA 5.035 5.035 4.503 0.532 RESID 7 (T): CA 57.906 57.906 61.662 -3.756 RESID 7 (T): CB 68.370 68.370 70.355 -1.985 RESID 7 (T): H 8.145 8.145 8.006 0.139 RESID 8 (G): N 111.628 111.628 109.561 2.067 RESID 8 (G): CA 43.774 43.774 45.114 -1.340 RESID 8 (G): H 9.234 9.234 8.122 1.112 RESID 9 (I): N 119.585 119.585 123.633 -4.048 RESID 9 (I): HA 3.934 3.934 4.310 -0.376 RESID 9 (I): CA 58.907 58.907 60.120 -1.213 RESID 9 (I): CB 35.738 35.738 37.511 -1.773 RESID 9 (I): H 8.603 8.603 8.071 0.532 RESID 10 (H): N 133.616 133.616 127.360 6.256 RESID 10 (H): HA 5.185 5.185 5.271 -0.086 RESID 10 (H): CA 53.587 53.587 55.631 -2.044 RESID 10 (H): CB 30.817 30.817 31.714 -0.897 RESID 10 (H): H 8.599 8.599 8.291 0.308 RESID 11 (K): N 122.949 122.949 120.801 2.148 RESID 11 (K): HA 5.236 5.236 5.310 -0.074 RESID 11 (K): CA 52.748 52.748 54.936 -2.188 RESID 11 (K): CB 35.137 35.137 36.508 -1.371 RESID 11 (K): H 8.775 8.775 8.904 -0.129 RESID 12 (I): N 125.260 125.260 122.698 2.562 RESID 12 (I): HA 5.273 5.273 5.322 -0.049 RESID 12 (I): CA 55.780 55.780 58.298 -2.518 RESID 12 (I): CB 38.767 38.767 41.196 -2.429 RESID 12 (I): H 8.578 8.578 9.025 -0.447 RESID 13 (V): N 126.515 126.515 124.580 1.935 RESID 13 (V): HA 4.795 4.795 4.759 0.036 RESID 13 (V): CA 58.115 58.115 61.396 -3.281 RESID 13 (V): CB 32.948 32.948 34.894 -1.946 RESID 13 (V): H 9.052 9.052 8.974 0.078 RESID 14 (I): N 125.803 125.803 126.442 -0.639 RESID 14 (I): HA 5.008 5.008 4.983 0.025 RESID 14 (I): CA 57.539 57.539 59.925 -2.386 RESID 14 (I): CB 38.656 38.656 41.756 -3.100 RESID 14 (I): H 8.974 8.974 8.880 0.094 RESID 15 (Q): N 125.773 125.773 122.179 3.594 RESID 15 (Q): HA 5.433 5.433 5.320 0.113 RESID 15 (Q): CA 51.002 51.002 54.335 -3.333 RESID 15 (Q): CB 29.637 29.637 33.784 -4.147 RESID 15 (Q): H 9.244 9.244 8.986 0.258 RESID 16 (Q): N 119.832 119.832 118.712 1.120 RESID 16 (Q): HA 5.741 5.741 5.673 0.068 RESID 16 (Q): CA 50.572 50.572 54.148 -3.576 RESID 16 (Q): CB 30.039 30.039 32.851 -2.812 RESID 16 (Q): H 8.964 8.964 8.836 0.128 RESID 17 (S): N 115.201 115.201 116.728 -1.527 RESID 17 (S): HA 4.526 4.526 4.912 -0.386 RESID 17 (S): CA 54.831 54.831 58.063 -3.232 RESID 17 (S): CB 62.930 62.930 66.593 -3.663 RESID 17 (S): H 8.770 8.770 8.538 0.232 RESID 18 (G): N 109.321 109.321 111.531 -2.210 RESID 18 (G): CA 41.737 41.737 45.067 -3.330 RESID 18 (G): H 8.798 8.798 8.461 0.337 RESID 19 (D): N 128.121 128.121 125.883 2.238 RESID 19 (D): HA 5.071 5.071 4.992 0.079 RESID 19 (D): CA 51.251 51.251 52.735 -1.484 RESID 19 (D): CB 37.872 37.872 40.583 -2.711 RESID 19 (D): H 9.708 9.708 8.307 1.401 RESID 20 (T): N 111.610 111.610 115.851 -4.241 RESID 20 (T): HA 3.615 3.615 4.480 -0.865 RESID 20 (T): CA 63.331 63.331 63.502 -0.171 RESID 20 (T): CB 64.873 64.873 68.744 -3.871 RESID 20 (T): H 8.136 8.136 8.704 -0.568 RESID 21 (D): N 118.304 118.304 121.310 -3.006 RESID 21 (D): HA 4.639 4.639 4.818 -0.179 RESID 21 (D): CA 52.945 52.945 55.789 -2.844 RESID 21 (D): CB 37.785 37.785 42.571 -4.786 RESID 21 (D): H 8.566 8.566 8.606 -0.040 RESID 22 (S): N 114.253 114.253 113.350 0.903 RESID 22 (S): HA 4.384 4.384 4.738 -0.354 RESID 22 (S): CA 57.170 57.170 58.120 -0.950 RESID 22 (S): CB 61.441 61.441 63.548 -2.107 RESID 22 (S): H 8.076 8.076 8.684 -0.608 RESID 23 (F): N 119.853 119.853 121.461 -1.608 RESID 23 (F): HA 5.010 5.010 5.471 -0.461 RESID 23 (F): CA 53.272 53.272 56.187 -2.915 RESID 23 (F): CB 42.021 42.021 42.223 -0.202 RESID 23 (F): H 7.611 7.611 7.687 -0.076 RESID 24 (E): N 119.255 119.255 129.109 -9.854 RESID 24 (E): HA 4.571 4.571 4.520 0.051 RESID 24 (E): CA 52.642 52.642 54.714 -2.072 RESID 24 (E): CB 28.881 28.881 29.524 -0.643 RESID 24 (E): H 8.958 8.958 8.689 0.269 RESID 25 (V): N 130.637 130.637 125.786 4.851 RESID 25 (V): HA 4.859 4.859 3.981 0.878 RESID 25 (V): CA 58.548 58.548 61.891 -3.343 RESID 25 (V): CB 30.439 30.439 30.453 -0.014 RESID 25 (V): H 9.678 9.678 7.561 2.117 RESID 26 (S): N 122.555 122.555 122.450 0.105 RESID 26 (S): HA 5.289 5.289 4.831 0.458 RESID 26 (S): CA 54.088 54.088 56.450 -2.362 RESID 26 (S): CB 62.476 62.476 64.674 -2.199 RESID 26 (S): H 8.883 8.883 8.980 -0.097 RESID 27 (V): N 113.682 113.682 121.391 -7.709 RESID 27 (V): HA 5.269 5.269 4.565 0.704 RESID 27 (V): CA 56.005 56.005 59.704 -3.699 RESID 27 (V): CB 34.158 34.158 34.264 -0.105 RESID 27 (V): H 8.493 8.493 8.095 0.398 RESID 28 (S): N 116.852 116.852 121.349 -4.497 RESID 28 (S): HA 5.410 5.410 4.701 0.709 RESID 28 (S): CA 54.633 54.633 58.878 -4.245 RESID 28 (S): CB 62.095 62.095 63.910 -1.815 RESID 28 (S): H 8.709 8.709 8.193 0.516 RESID 29 (I): N 128.765 128.765 126.612 2.153 RESID 29 (I): HA 5.224 5.224 4.677 0.547 RESID 29 (I): CA 57.247 57.247 60.213 -2.966 RESID 29 (I): CB 39.144 39.144 39.696 -0.552 RESID 29 (I): H 9.631 9.631 8.769 0.862 RESID 30 (G): N 112.478 112.478 113.124 -0.646 RESID 30 (G): CA 42.140 42.140 43.969 -1.829 RESID 30 (G): H 8.095 8.095 7.744 0.351 RESID 31 (G): N 108.502 108.502 104.233 4.269 RESID 31 (G): CA 43.201 43.201 44.926 -1.725 RESID 31 (G): H 9.755 9.755 8.098 1.657 RESID 32 (A): N 122.020 122.020 120.375 1.645 RESID 32 (A): HA 4.967 4.967 5.338 -0.371 RESID 32 (A): CA 48.540 48.540 49.347 -0.807 RESID 32 (A): CB 21.078 21.078 22.725 -1.647 RESID 32 (A): H 7.338 7.338 7.002 0.336 RESID 33 (D): N 121.217 121.217 118.864 2.353 RESID 33 (D): HA 3.680 3.680 5.020 -1.340 RESID 33 (D): CA 49.520 49.520 52.632 -3.112 RESID 33 (D): CB 40.840 40.840 43.078 -2.238 RESID 33 (D): H 8.945 8.945 8.586 0.359 RESID 34 (K): N 117.693 117.693 119.013 -1.320 RESID 34 (K): HA 4.017 4.017 4.437 -0.420 RESID 34 (K): CA 56.700 56.700 57.881 -1.181 RESID 34 (K): CB 29.772 29.772 32.941 -3.169 RESID 34 (K): H 8.200 8.200 8.280 -0.080 RESID 35 (G): N 106.697 106.697 105.134 1.563 RESID 35 (G): CA 42.719 42.719 44.969 -2.250 RESID 35 (G): H 8.653 8.653 8.444 0.209 RESID 36 (G): N 110.824 110.824 109.052 1.772 RESID 36 (G): CA 41.099 41.099 45.484 -4.385 RESID 36 (G): H 7.601 7.601 8.799 -1.198 RESID 37 (P): HA 4.571 4.571 4.722 -0.151 RESID 37 (P): CA 60.012 60.012 61.934 -1.922 RESID 37 (P): CB 29.470 29.470 32.594 -3.124 RESID 38 (A): N 127.841 127.841 127.566 0.275 RESID 38 (A): HA 4.127 4.127 4.311 -0.184 RESID 38 (A): CA 48.117 48.117 50.844 -2.728 RESID 38 (A): CB 16.655 16.655 19.789 -3.134 RESID 38 (A): H 7.486 7.486 8.227 -0.741 RESID 39 (K): N 121.148 121.148 125.567 -4.419 RESID 39 (K): HA 4.115 4.115 4.275 -0.160 RESID 39 (K): CA 55.674 55.674 56.942 -1.268 RESID 39 (K): CB 31.223 31.223 32.154 -0.931 RESID 39 (K): H 8.042 8.042 8.580 -0.538 RESID 40 (L): N 118.817 118.817 123.703 -4.886 RESID 40 (L): HA 5.122 5.122 4.644 0.478 RESID 40 (L): CA 50.156 50.156 53.542 -3.386 RESID 40 (L): CB 42.172 42.172 42.505 -0.333 RESID 40 (L): H 7.901 7.901 8.710 -0.809 RESID 41 (Y): N 117.843 117.843 117.070 0.773 RESID 41 (Y): HA 5.303 5.303 5.103 0.200 RESID 41 (Y): CA 53.394 53.394 56.727 -3.333 RESID 41 (Y): CB 39.419 39.419 42.221 -2.802 RESID 41 (Y): H 9.109 9.109 8.650 0.459 RESID 42 (N): N 117.689 117.689 118.554 -0.865 RESID 42 (N): HA 4.984 4.984 5.019 -0.035 RESID 42 (N): CA 48.001 48.001 51.617 -3.616 RESID 42 (N): CB 36.514 36.514 40.055 -3.541 RESID 42 (N): H 8.239 8.239 8.847 -0.608 RESID 43 (D): N 116.760 116.760 120.028 -3.268 RESID 43 (D): HA 4.170 4.170 4.461 -0.291 RESID 43 (D): CA 53.123 53.123 56.214 -3.091 RESID 43 (D): CB 37.355 37.355 40.776 -3.421 RESID 43 (D): H 8.650 8.650 8.841 -0.191 RESID 44 (K): N 118.108 118.108 116.886 1.222 RESID 44 (K): HA 4.359 4.359 4.208 0.151 RESID 44 (K): CA 52.676 52.676 56.460 -3.784 RESID 44 (K): CB 30.170 30.170 33.048 -2.878 RESID 44 (K): H 7.505 7.505 8.269 -0.764 RESID 45 (G): N 108.163 108.163 107.283 0.880 RESID 45 (G): CA 42.988 42.988 44.982 -1.994 RESID 45 (G): H 8.117 8.117 7.758 0.359 RESID 46 (E): N 120.173 120.173 118.946 1.227 RESID 46 (E): HA 4.345 4.345 4.706 -0.361 RESID 46 (E): CA 52.409 52.409 55.024 -2.615 RESID 46 (E): CB 27.408 27.408 30.608 -3.200 RESID 46 (E): H 7.884 7.884 8.089 -0.205 RESID 47 (Y): N 123.803 123.803 121.746 2.057 RESID 47 (Y): HA 4.351 4.351 4.003 0.348 RESID 47 (Y): CA 54.317 54.317 57.747 -3.430 RESID 47 (Y): CB 35.858 35.858 38.526 -2.668 RESID 47 (Y): H 8.710 8.710 8.610 0.100 RESID 48 (I): N 123.458 123.458 118.475 4.983 RESID 48 (I): HA 4.173 4.173 4.450 -0.277 RESID 48 (I): CA 58.314 58.314 61.028 -2.714 RESID 48 (I): CB 36.129 36.129 39.757 -3.628 RESID 48 (I): H 8.416 8.416 8.361 0.055 RESID 49 (G): N 107.257 107.257 109.626 -2.369 RESID 49 (G): CA 41.367 41.367 45.814 -4.447 RESID 49 (G): H 5.472 5.472 7.536 -2.064 RESID 50 (D): N 116.887 116.887 116.649 0.238 RESID 50 (D): HA 5.043 5.043 5.133 -0.090 RESID 50 (D): CA 50.588 50.588 53.108 -2.520 RESID 50 (D): CB 37.448 37.448 42.117 -4.669 RESID 50 (D): H 8.234 8.234 8.607 -0.373 RESID 51 (S): N 112.664 112.664 112.850 -0.186 RESID 51 (S): HA 4.439 4.439 4.620 -0.181 RESID 51 (S): CA 55.489 55.489 57.845 -2.356 RESID 51 (S): CB 61.559 61.559 65.379 -3.820 RESID 51 (S): H 7.689 7.689 7.503 0.186 RESID 52 (Y): N 122.672 122.672 120.113 2.559 RESID 52 (Y): HA 4.732 4.732 4.822 -0.090 RESID 52 (Y): CA 55.168 55.168 57.365 -2.197 RESID 52 (Y): CB 38.599 38.599 39.155 -0.556 RESID 52 (Y): H 8.231 8.231 7.894 0.337 RESID 53 (S): N 123.803 123.803 116.430 7.373 RESID 53 (S): HA 5.429 5.429 5.559 -0.130 RESID 53 (S): CA 53.508 53.508 56.508 -3.000 RESID 53 (S): CB 61.674 61.674 66.403 -4.729 RESID 53 (S): H 8.008 8.008 8.684 -0.676 RESID 54 (A): N 125.516 125.516 123.234 2.282 RESID 54 (A): HA 4.289 4.289 4.677 -0.388 RESID 54 (A): CA 49.097 49.097 51.867 -2.770 RESID 54 (A): CB 20.259 20.259 21.585 -1.326 RESID 54 (A): H 8.089 8.089 8.730 -0.641 RESID 55 (Q): N 118.838 118.838 125.016 -6.178 RESID 55 (Q): HA 4.975 4.975 4.564 0.411 RESID 55 (Q): CA 52.306 52.306 55.510 -3.204 RESID 55 (Q): CB 26.138 26.138 29.602 -3.465 RESID 55 (Q): H 8.100 8.100 8.466 -0.366 RESID 56 (I): N 124.748 124.748 128.181 -3.433 RESID 56 (I): HA 4.246 4.246 4.013 0.233 RESID 56 (I): CA 57.529 57.529 60.545 -3.016 RESID 56 (I): CB 34.915 34.915 35.141 -0.226 RESID 56 (I): H 8.910 8.910 8.600 0.310 RESID 57 (R): N 127.183 127.183 125.707 1.476 RESID 57 (R): HA 4.777 4.777 4.455 0.322 RESID 57 (R): CA 52.455 52.455 54.963 -2.508 RESID 57 (R): CB 28.839 28.839 30.001 -1.162 RESID 57 (R): H 8.979 8.979 8.110 0.869 RESID 58 (T): N 109.995 109.995 108.755 1.240 RESID 58 (T): HA 4.529 4.529 4.586 -0.057 RESID 58 (T): CA 57.124 57.124 59.860 -2.736 RESID 58 (T): CB 68.143 68.143 71.144 -3.001 RESID 58 (T): H 7.150 7.150 7.285 -0.135 RESID 59 (A): N 123.143 123.143 121.898 1.245 RESID 59 (A): HA 4.167 4.167 4.267 -0.100 RESID 59 (A): CA 52.603 52.603 53.704 -1.101 RESID 59 (A): CB 16.910 16.910 19.274 -2.364 RESID 59 (A): H 8.531 8.531 8.516 0.015 RESID 60 (T): N 105.988 105.988 106.773 -0.785 RESID 60 (T): HA 5.471 5.471 5.354 0.117 RESID 60 (T): CA 56.904 56.904 60.357 -3.453 RESID 60 (T): CB 69.111 69.111 71.842 -2.731 RESID 60 (T): H 7.521 7.521 7.559 -0.038 RESID 61 (M): N 124.706 124.706 122.319 2.387 RESID 61 (M): HA 4.641 4.641 4.916 -0.275 RESID 61 (M): CA 52.883 52.883 54.355 -1.472 RESID 61 (M): CB 32.345 32.345 37.029 -4.684 RESID 61 (M): H 8.758 8.758 9.261 -0.503 RESID 62 (S): N 117.004 117.004 114.170 2.834 RESID 62 (S): HA 5.551 5.551 5.292 0.259 RESID 62 (S): CA 54.255 54.255 57.909 -3.654 RESID 62 (S): CB 64.130 64.130 65.870 -1.740 RESID 62 (S): H 8.164 8.164 8.435 -0.271 RESID 63 (C): N 120.270 120.270 119.439 0.831 RESID 63 (C): HA 5.075 5.075 4.981 0.094 RESID 63 (C): CA 54.676 54.676 58.433 -3.757 RESID 63 (C): CB 28.679 28.679 32.543 -3.864 RESID 63 (C): H 8.537 8.537 8.469 0.068 RESID 64 (C): N 120.868 120.868 118.124 2.744 RESID 64 (C): HA 5.918 5.918 5.498 0.420 RESID 64 (C): CA 53.204 53.204 56.358 -3.154 RESID 64 (C): CB 30.216 30.216 31.925 -1.709 RESID 64 (C): H 9.307 9.307 8.900 0.407 RESID 65 (T): N 109.830 109.830 111.858 -2.028 RESID 65 (T): HA 5.426 5.426 4.976 0.450 RESID 65 (T): CA 58.465 58.465 60.177 -1.712 RESID 65 (T): CB 69.665 69.665 71.176 -1.511 RESID 65 (T): H 8.447 8.447 8.426 0.021 RESID 66 (N): N 114.459 114.459 117.428 -2.969 RESID 66 (N): HA 4.656 4.656 4.750 -0.094 RESID 66 (N): CA 49.879 49.879 51.921 -2.042 RESID 66 (N): CB 36.267 36.267 41.150 -4.883 RESID 66 (N): H 9.300 9.300 8.463 0.837 RESID 67 (G): N 103.647 103.647 107.923 -4.276 RESID 67 (G): CA 43.796 43.796 46.072 -2.276 RESID 67 (G): H 8.237 8.237 8.736 -0.499 RESID 69 (A): N 121.911 121.911 122.266 -0.355 RESID 69 (A): HA 4.244 4.244 4.261 -0.017 RESID 69 (A): CA 49.758 49.758 53.029 -3.271 RESID 69 (A): CB 17.376 17.376 19.567 -2.191 RESID 69 (A): H 7.677 7.677 7.524 0.153 RESID 70 (F): N 114.118 114.118 115.117 -0.999 RESID 70 (F): HA 4.965 4.965 4.934 0.031 RESID 70 (F): CA 53.129 53.129 58.003 -4.874 RESID 70 (F): CB 37.917 37.917 42.819 -4.902 RESID 70 (F): H 8.549 8.549 8.690 -0.141 RESID 71 (F): N 110.252 110.252 114.305 -4.053 RESID 71 (F): HA 4.247 4.247 4.603 -0.356 RESID 71 (F): CA 54.475 54.475 56.276 -1.801 RESID 71 (F): CB 38.123 38.123 40.803 -2.680 RESID 71 (F): H 6.617 6.617 7.129 -0.512 RESID 72 (M): N 118.637 118.637 118.372 0.265 RESID 72 (M): HA 4.800 4.800 5.061 -0.261 RESID 72 (M): CA 53.108 53.108 54.723 -1.615 RESID 72 (M): CB 35.826 35.826 36.939 -1.113 RESID 72 (M): H 8.162 8.162 8.398 -0.236 RESID 73 (T): N 117.278 117.278 115.712 1.566 RESID 73 (T): HA 5.018 5.018 5.327 -0.309 RESID 73 (T): CA 58.316 58.316 61.223 -2.907 RESID 73 (T): CB 69.118 69.118 71.836 -2.718 RESID 73 (T): H 9.220 9.220 8.640 0.580 RESID 74 (C): N 124.101 124.101 124.899 -0.798 RESID 74 (C): HA 5.076 5.076 5.185 -0.109 RESID 74 (C): CA 54.219 54.219 56.287 -2.068 RESID 74 (C): CB 27.012 27.012 27.772 -0.760 RESID 74 (C): H 8.958 8.958 8.265 0.693 RESID 75 (A): N 132.901 132.901 124.709 8.192 RESID 75 (A): HA 4.975 4.975 4.476 0.499 RESID 75 (A): CA 47.826 47.826 52.877 -5.051 RESID 75 (A): CB 18.111 18.111 19.309 -1.198 RESID 75 (A): H 8.834 8.834 7.493 1.341 RESID 76 (G): N 110.691 110.691 111.626 -0.935 RESID 76 (G): CA 41.784 41.784 43.861 -2.077 RESID 76 (G): H 8.265 8.265 7.498 0.767 RESID 77 (S): N 115.145 115.145 113.494 1.651 RESID 77 (S): HA 4.980 4.980 4.543 0.437 RESID 77 (S): CA 54.022 54.022 57.547 -3.525 RESID 77 (S): CB 62.987 62.987 66.118 -3.131 RESID 77 (S): H 8.723 8.723 8.509 0.214 RESID 78 (V): N 124.775 124.775 118.974 5.801 RESID 78 (V): HA 4.634 4.634 4.854 -0.220 RESID 78 (V): CA 58.437 58.437 61.008 -2.571 RESID 78 (V): CB 32.177 32.177 35.168 -2.991 RESID 78 (V): H 8.963 8.963 8.666 0.297 RESID 79 (S): N 118.951 118.951 119.122 -0.171 RESID 79 (S): HA 5.619 5.619 5.227 0.392 RESID 79 (S): CA 53.011 53.011 57.089 -4.078 RESID 79 (S): CB 64.197 64.197 65.435 -1.238 RESID 79 (S): H 8.661 8.661 8.441 0.220 RESID 80 (S): N 114.750 114.750 116.462 -1.712 RESID 80 (S): HA 4.439 4.439 4.917 -0.478 RESID 80 (S): CA 56.198 56.198 56.775 -0.577 RESID 80 (S): CB 63.490 63.490 65.442 -1.952 RESID 80 (S): H 8.563 8.563 8.772 -0.209 RESID 81 (I): N 120.003 120.003 117.768 2.235 RESID 81 (I): HA 4.576 4.576 4.628 -0.052 RESID 81 (I): CA 57.951 57.951 60.521 -2.570 RESID 81 (I): CB 36.011 36.011 37.891 -1.880 RESID 81 (I): H 8.366 8.366 8.443 -0.077 RESID 82 (S): N 119.139 119.139 117.779 1.360 RESID 82 (S): HA 4.158 4.158 4.620 -0.462 RESID 82 (S): CA 56.910 56.910 56.956 -0.046 RESID 82 (S): CB 62.055 62.055 64.937 -2.882 RESID 82 (S): H 8.204 8.204 7.692 0.512 RESID 83 (E): N 118.350 118.350 121.163 -2.813 RESID 83 (E): HA 4.133 4.133 4.214 -0.081 RESID 83 (E): CA 53.267 53.267 56.620 -3.353 RESID 83 (E): CB 27.763 27.763 30.211 -2.448 RESID 83 (E): H 8.381 8.381 8.595 -0.214 RESID 84 (A): N 121.665 121.665 121.673 -0.008 RESID 84 (A): HA 3.542 3.542 4.082 -0.540 RESID 84 (A): CA 50.621 50.621 53.427 -2.806 RESID 84 (A): CB 16.540 16.540 19.111 -2.571 RESID 84 (A): H 8.482 8.482 8.222 0.260 RESID 85 (G): N 108.356 108.356 106.055 2.301 RESID 85 (G): CA 42.955 42.955 45.559 -2.604 RESID 85 (G): H 8.078 8.078 8.486 -0.408 RESID 86 (K): N 121.491 121.491 121.541 -0.050 RESID 86 (K): HA 4.638 4.638 4.150 0.488 RESID 86 (K): CA 51.073 51.073 56.593 -5.519 RESID 86 (K): CB 29.750 29.750 32.848 -3.098 RESID 86 (K): H 8.225 8.225 7.849 0.376 RESID 87 (R): N 121.874 121.874 116.823 5.051 RESID 87 (R): HA 5.673 5.673 4.928 0.745 RESID 87 (R): CA 52.139 52.139 54.803 -2.664 RESID 87 (R): CB 32.163 32.163 34.386 -2.223 RESID 87 (R): H 9.979 9.979 8.235 1.744 RESID 88 (L): N 125.264 125.264 119.429 5.835 RESID 88 (L): HA 4.562 4.562 5.433 -0.871 RESID 88 (L): CA 50.284 50.284 54.411 -4.127 RESID 88 (L): CB 42.309 42.309 46.730 -4.421 RESID 88 (L): H 8.756 8.756 8.787 -0.031 RESID 89 (H): N 125.453 125.453 124.254 1.199 RESID 89 (H): HA 5.188 5.188 5.374 -0.186 RESID 89 (H): CA 51.389 51.389 54.974 -3.585 RESID 89 (H): CB 27.731 27.731 33.289 -5.558 RESID 89 (H): H 8.910 8.910 9.154 -0.244 RESID 90 (I): N 126.486 126.486 126.971 -0.485 RESID 90 (I): HA 5.020 5.020 4.888 0.132 RESID 90 (I): CA 55.642 55.642 59.373 -3.731 RESID 90 (I): CB 38.696 38.696 40.077 -1.381 RESID 90 (I): H 8.689 8.689 8.879 -0.190 RESID 91 (T): N 123.200 123.200 121.208 1.992 RESID 91 (T): HA 5.017 5.017 4.992 0.025 RESID 91 (T): CA 58.555 58.555 61.671 -3.116 RESID 91 (T): CB 68.702 68.702 70.960 -2.258 RESID 91 (T): H 8.636 8.636 8.673 -0.037 RESID 92 (V): N 127.071 127.071 122.286 4.785 RESID 92 (V): HA 5.018 5.018 5.106 -0.088 RESID 92 (V): CA 57.969 57.969 60.168 -2.199 RESID 92 (V): CB 31.323 31.323 34.066 -2.743 RESID 92 (V): H 9.162 9.162 9.238 -0.076 RESID 93 (I): N 127.095 127.095 124.408 2.687 RESID 93 (I): HA 4.461 4.461 4.932 -0.471 RESID 93 (I): CA 57.972 57.972 59.619 -1.647 RESID 93 (I): CB 38.929 38.929 42.176 -3.247 RESID 93 (I): H 9.313 9.313 8.908 0.405 RESID 94 (G): N 111.893 111.893 111.850 0.043 RESID 94 (G): CA 41.781 41.781 44.121 -2.340 RESID 94 (G): H 8.577 8.577 8.822 -0.245 RESID 95 (Y): N 123.099 123.099 123.037 0.062 RESID 95 (Y): HA 5.399 5.399 5.586 -0.187 RESID 95 (Y): CA 54.052 54.052 56.446 -2.394 RESID 95 (Y): CB 41.285 41.285 43.227 -1.942 RESID 95 (Y): H 9.640 9.640 9.204 0.436 RESID 96 (I): N 116.705 116.705 118.590 -1.885 RESID 96 (I): HA 4.208 4.208 4.490 -0.282 RESID 96 (I): CA 58.977 58.977 60.538 -1.561 RESID 96 (I): CB 37.245 37.245 42.180 -4.935 RESID 96 (I): H 8.270 8.270 9.100 -0.830 RESID 97 (D): N 130.442 130.442 129.254 1.188 RESID 97 (D): HA 4.165 4.165 4.148 0.017 RESID 97 (D): CA 53.736 53.736 55.727 -1.991 RESID 97 (D): CB 36.870 36.870 39.894 -3.024 RESID 97 (D): H 9.849 9.849 8.920 0.929 RESID 98 (D): N 114.957 114.957 114.805 0.152 RESID 98 (D): HA 4.694 4.694 4.213 0.481 RESID 98 (D): CB 36.266 36.266 40.724 -4.458 RESID 98 (D): H 8.355 8.355 8.634 -0.279 RESID 99 (K): N 121.680 121.680 118.370 3.310 RESID 99 (K): HA 4.590 4.590 4.692 -0.102 RESID 99 (K): CA 52.354 52.354 55.036 -2.682 RESID 99 (K): CB 30.958 30.958 36.443 -5.485 RESID 99 (K): H 8.049 8.049 7.718 0.331 RESID 100 (E): N 127.574 127.574 122.775 4.799 RESID 100 (E): HA 3.804 3.804 3.814 -0.010 RESID 100 (E): CA 54.562 54.562 57.292 -2.730 RESID 100 (E): CB 26.808 26.808 29.897 -3.089 RESID 100 (E): H 8.839 8.839 8.710 0.129 RESID 101 (V): N 120.606 120.606 120.000 0.606 RESID 101 (V): HA 4.534 4.534 4.477 0.057 RESID 101 (V): CA 58.379 58.379 61.596 -3.217 RESID 101 (V): CB 31.223 31.223 33.448 -2.225 RESID 101 (V): H 8.997 8.997 8.406 0.591 RESID 102 (N): N 118.568 118.568 120.304 -1.736 RESID 102 (N): HA 4.782 4.782 4.835 -0.053 RESID 102 (N): CA 50.154 50.154 53.169 -3.015 RESID 102 (N): CB 38.848 38.848 41.416 -2.568 RESID 102 (N): H 7.598 7.598 7.463 0.135 RESID 103 (R): N 120.366 120.366 123.458 -3.092 RESID 103 (R): HA 5.051 5.051 5.254 -0.203 RESID 103 (R): CA 52.900 52.900 55.858 -2.958 RESID 103 (R): CB 31.710 31.710 32.141 -0.430 RESID 103 (R): H 8.155 8.155 8.256 -0.101 RESID 104 (L): N 128.859 128.859 123.236 5.623 RESID 104 (L): HA 4.553 4.553 5.065 -0.512 RESID 104 (L): CA 51.272 51.272 53.531 -2.259 RESID 104 (L): CB 43.549 43.549 46.181 -2.632 RESID 104 (L): H 9.271 9.271 8.907 0.364 RESID 105 (E): N 125.663 125.663 118.733 6.930 RESID 105 (E): HA 5.179 5.179 5.023 0.156 RESID 105 (E): CA 51.966 51.966 54.949 -2.983 RESID 105 (E): CB 29.358 29.358 32.695 -3.337 RESID 105 (E): H 8.346 8.346 8.453 -0.107 RESID 106 (K): N 123.659 123.659 119.188 4.471 RESID 106 (K): HA 4.281 4.281 4.343 -0.062 RESID 106 (K): CA 51.118 51.118 55.128 -4.010 RESID 106 (K): CB 34.761 34.761 36.497 -1.736 RESID 106 (K): H 8.526 8.526 8.181 0.345 RESID 107 (E): N 121.917 121.917 122.107 -0.190 RESID 107 (E): HA 4.949 4.949 4.965 -0.016 RESID 107 (E): CA 51.404 51.404 54.106 -2.702 RESID 107 (E): CB 29.906 29.906 31.802 -1.896 RESID 107 (E): H 7.773 7.773 8.146 -0.373 RESID 108 (Y): N 124.981 124.981 124.155 0.826 RESID 108 (Y): HA 4.720 4.720 4.742 -0.022 RESID 108 (Y): CA 54.188 54.188 56.548 -2.360 RESID 108 (Y): CB 39.101 39.101 42.477 -3.376 RESID 108 (Y): H 9.031 9.031 8.585 0.446 RESID 109 (I): N 121.680 121.680 120.274 1.406 RESID 109 (I): HA 5.471 5.471 4.574 0.897 RESID 109 (I): CA 56.592 56.592 60.337 -3.745 RESID 109 (I): CB 38.728 38.728 41.809 -3.081 RESID 109 (I): H 8.475 8.475 8.425 0.050 RESID 110 (T): N 117.537 117.537 116.720 0.817 RESID 110 (T): HA 4.521 4.521 4.361 0.160 RESID 110 (T): CA 59.337 59.337 62.319 -2.982 RESID 110 (T): CB 67.143 67.143 69.899 -2.756 RESID 110 (T): H 9.180 9.180 8.132 1.048 RESID 111 (D): N 122.428 122.428 124.081 -1.653 RESID 111 (D): HA 4.721 4.721 4.618 0.103 RESID 111 (D): CA 50.135 50.135 53.747 -3.612 RESID 111 (D): CB 39.613 39.613 40.520 -0.907 RESID 111 (D): H 9.342 9.342 8.864 0.478 RESID 112 (G): N 110.714 110.714 107.379 3.335 RESID 112 (G): CA 43.084 43.084 44.789 -1.705 RESID 112 (G): H 8.333 8.333 8.228 0.105 RESID 113 (N): N 119.462 119.462 119.883 -0.421 RESID 113 (N): HA 4.926 4.926 4.888 0.038 RESID 113 (N): CA 49.373 49.373 53.284 -3.911 RESID 113 (N): CB 37.377 37.377 39.659 -2.282 RESID 113 (N): H 8.210 8.210 8.741 -0.531 RESID 114 (T): N 117.962 117.962 113.441 4.521 RESID 114 (T): HA 4.136 4.136 4.230 -0.094 RESID 114 (T): CA 62.066 62.066 62.590 -0.524 RESID 114 (T): CB 66.489 66.489 68.811 -2.322 RESID 114 (T): H 8.436 8.436 8.453 -0.017 RESID 115 (L): N 132.998 132.998 128.141 4.857 RESID 115 (L): HA 4.607 4.607 4.336 0.271 RESID 115 (L): CA 52.335 52.335 55.668 -3.333 RESID 115 (L): CB 41.546 41.546 42.824 -1.278 RESID 115 (L): H 8.789 8.789 8.604 0.185 RESID 116 (I): N 126.586 126.586 123.450 3.136 RESID 116 (I): HA 4.784 4.784 4.948 -0.164 RESID 116 (I): CA 58.270 58.270 60.160 -1.890 RESID 116 (I): CB 37.909 37.909 41.660 -3.751 RESID 116 (I): H 8.637 8.637 8.292 0.345 RESID 117 (E): N 127.084 127.084 124.232 2.852 RESID 117 (E): HA 4.830 4.830 4.714 0.116 RESID 117 (E): CA 51.847 51.847 55.289 -3.442 RESID 117 (E): CB 32.299 32.299 34.273 -1.974 RESID 117 (E): H 8.933 8.933 8.530 0.403 RESID 118 (T): N 110.826 110.826 111.543 -0.717 RESID 118 (T): HA 5.190 5.190 4.464 0.726 RESID 118 (T): CA 57.036 57.036 60.452 -3.416 RESID 118 (T): CB 69.888 69.888 70.811 -0.923 RESID 118 (T): H 8.664 8.664 8.438 0.226 RESID 119 (F): N 115.915 115.915 115.441 0.474 RESID 119 (F): HA 4.999 4.999 5.100 -0.101 RESID 119 (F): CA 53.804 53.804 56.419 -2.615 RESID 119 (F): CB 39.787 39.787 42.233 -2.446 RESID 119 (F): H 8.087 8.087 7.623 0.464 RESID 120 (S): N 114.953 114.953 115.339 -0.386 RESID 120 (S): HA 5.383 5.383 4.802 0.581 RESID 120 (S): CA 55.192 55.192 58.102 -2.910 RESID 120 (S): CB 62.113 62.113 65.104 -2.991 RESID 120 (S): H 8.627 8.627 8.486 0.141 RESID 121 (V): N 124.122 124.122 125.222 -1.100 RESID 121 (V): HA 4.349 4.349 4.331 0.018 RESID 121 (V): CA 59.005 59.005 61.854 -2.849 RESID 121 (V): CB 34.127 34.127 33.208 0.919 RESID 121 (V): H 8.866 8.866 8.493 0.373 RESID 122 (S): N 119.703 119.703 121.786 -2.083 RESID 122 (S): HA 5.598 5.598 5.177 0.421 RESID 122 (S): CA 53.065 53.065 57.944 -4.879 RESID 122 (S): CB 63.442 63.442 64.514 -1.072 RESID 122 (S): H 8.334 8.334 8.689 -0.355 RESID 123 (T): N 113.276 113.276 111.693 1.583 RESID 123 (T): HA 4.093 4.093 4.508 -0.415 RESID 123 (T): CA 60.143 60.143 61.374 -1.231 RESID 123 (T): CB 64.437 64.437 69.352 -4.915 RESID 123 (T): H 8.898 8.898 9.137 -0.239 RESID 124 (K): N 119.191 119.191 120.798 -1.607 RESID 124 (K): HA 4.324 4.324 4.449 -0.124 RESID 124 (K): CA 53.486 53.486 56.278 -2.792 RESID 124 (K): CB 32.376 32.376 35.356 -2.980 RESID 124 (K): H 7.569 7.569 7.786 -0.217 RESID 125 (E): N 124.243 124.243 127.185 -2.942 RESID 125 (E): HA 4.255 4.255 4.381 -0.126 RESID 125 (E): CA 53.830 53.830 56.518 -2.688 RESID 125 (E): CB 27.674 27.674 28.580 -0.906 RESID 125 (E): H 8.359 8.359 8.611 -0.252 N HA C CA CB H RESID 3 (S): -3.324 -0.271 ----- -1.916 -4.353 -0.146 RESID 4 (D): -0.006 -0.420 ----- -3.368 -2.703 -0.542 RESID 5 (F): -2.416 -0.176 ----- -3.523 -3.306 -0.675 RESID 6 (Q): 1.764 -0.213 ----- -2.240 -2.736 0.348 RESID 7 (T): -0.890 0.532 ----- -3.756 -1.985 0.139 RESID 8 (G): 2.067 ----- ----- -1.340 ----- 1.112 RESID 9 (I): -4.048 -0.376 ----- -1.213 -1.773 0.532 RESID 10 (H): 6.256 -0.086 ----- -2.044 -0.897 0.308 RESID 11 (K): 2.148 -0.074 ----- -2.188 -1.371 -0.129 RESID 12 (I): 2.562 -0.049 ----- -2.518 -2.429 -0.447 RESID 13 (V): 1.935 0.036 ----- -3.281 -1.946 0.078 RESID 14 (I): -0.639 0.025 ----- -2.386 -3.100 0.094 RESID 15 (Q): 3.594 0.113 ----- -3.333 -4.147 0.258 RESID 16 (Q): 1.120 0.068 ----- -3.576 -2.812 0.128 RESID 17 (S): -1.527 -0.386 ----- -3.232 -3.663 0.232 RESID 18 (G): -2.210 ----- ----- -3.330 ----- 0.337 RESID 19 (D): 2.238 0.079 ----- -1.484 -2.711 1.401 RESID 20 (T): -4.241 -0.865 ----- -0.171 -3.871 -0.568 RESID 21 (D): -3.006 -0.179 ----- -2.844 -4.786 -0.040 RESID 22 (S): 0.903 -0.354 ----- -0.950 -2.107 -0.608 RESID 23 (F): -1.608 -0.461 ----- -2.915 -0.202 -0.076 RESID 24 (E): -9.854 0.051 ----- -2.072 -0.643 0.269 RESID 25 (V): 4.851 0.878 ----- -3.343 -0.014 2.117 RESID 26 (S): 0.105 0.458 ----- -2.362 -2.199 -0.097 RESID 27 (V): -7.709 0.704 ----- -3.699 -0.105 0.398 RESID 28 (S): -4.497 0.709 ----- -4.245 -1.815 0.516 RESID 29 (I): 2.153 0.547 ----- -2.966 -0.552 0.862 RESID 30 (G): -0.646 ----- ----- -1.829 ----- 0.351 RESID 31 (G): 4.269 ----- ----- -1.725 ----- 1.657 RESID 32 (A): 1.645 -0.371 ----- -0.807 -1.647 0.336 RESID 33 (D): 2.353 -1.340 ----- -3.112 -2.238 0.359 RESID 34 (K): -1.320 -0.420 ----- -1.181 -3.169 -0.080 RESID 35 (G): 1.563 ----- ----- -2.250 ----- 0.209 RESID 36 (G): 1.772 ----- ----- -4.385 ----- -1.198 RESID 37 (P): ----- -0.151 ----- -1.922 -3.124 ----- RESID 38 (A): 0.275 -0.184 ----- -2.728 -3.134 -0.741 RESID 39 (K): -4.419 -0.160 ----- -1.268 -0.931 -0.538 RESID 40 (L): -4.886 0.478 ----- -3.386 -0.333 -0.809 RESID 41 (Y): 0.773 0.200 ----- -3.333 -2.802 0.459 RESID 42 (N): -0.865 -0.035 ----- -3.616 -3.541 -0.608 RESID 43 (D): -3.268 -0.291 ----- -3.091 -3.421 -0.191 RESID 44 (K): 1.222 0.151 ----- -3.784 -2.878 -0.764 RESID 45 (G): 0.880 ----- ----- -1.994 ----- 0.359 RESID 46 (E): 1.227 -0.361 ----- -2.615 -3.200 -0.205 RESID 47 (Y): 2.057 0.348 ----- -3.430 -2.668 0.100 RESID 48 (I): 4.983 -0.277 ----- -2.714 -3.628 0.055 RESID 49 (G): -2.369 ----- ----- -4.447 ----- -2.064 RESID 50 (D): 0.238 -0.090 ----- -2.520 -4.669 -0.373 RESID 51 (S): -0.186 -0.181 ----- -2.356 -3.820 0.186 RESID 52 (Y): 2.559 -0.090 ----- -2.197 -0.556 0.337 RESID 53 (S): 7.373 -0.130 ----- -3.000 -4.729 -0.676 RESID 54 (A): 2.282 -0.388 ----- -2.770 -1.326 -0.641 RESID 55 (Q): -6.178 0.411 ----- -3.204 -3.465 -0.366 RESID 56 (I): -3.433 0.233 ----- -3.016 -0.226 0.310 RESID 57 (R): 1.476 0.322 ----- -2.508 -1.162 0.869 RESID 58 (T): 1.240 -0.057 ----- -2.736 -3.001 -0.135 RESID 59 (A): 1.245 -0.100 ----- -1.101 -2.364 0.015 RESID 60 (T): -0.785 0.117 ----- -3.453 -2.731 -0.038 RESID 61 (M): 2.387 -0.275 ----- -1.472 -4.684 -0.503 RESID 62 (S): 2.834 0.259 ----- -3.654 -1.740 -0.271 RESID 63 (C): 0.831 0.094 ----- -3.757 -3.864 0.068 RESID 64 (C): 2.744 0.420 ----- -3.154 -1.709 0.407 RESID 65 (T): -2.028 0.450 ----- -1.712 -1.511 0.021 RESID 66 (N): -2.969 -0.094 ----- -2.042 -4.883 0.837 RESID 67 (G): -4.276 ----- ----- -2.276 ----- -0.499 RESID 69 (A): -0.355 -0.017 ----- -3.271 -2.191 0.153 RESID 70 (F): -0.999 0.031 ----- -4.874 -4.902 -0.141 RESID 71 (F): -4.053 -0.356 ----- -1.801 -2.680 -0.512 RESID 72 (M): 0.265 -0.261 ----- -1.615 -1.113 -0.236 RESID 73 (T): 1.566 -0.309 ----- -2.907 -2.718 0.580 RESID 74 (C): -0.798 -0.109 ----- -2.068 -0.760 0.693 RESID 75 (A): 8.192 0.499 ----- -5.051 -1.198 1.341 RESID 76 (G): -0.935 ----- ----- -2.077 ----- 0.767 RESID 77 (S): 1.651 0.437 ----- -3.525 -3.131 0.214 RESID 78 (V): 5.801 -0.220 ----- -2.571 -2.991 0.297 RESID 79 (S): -0.171 0.392 ----- -4.078 -1.238 0.220 RESID 80 (S): -1.712 -0.478 ----- -0.577 -1.952 -0.209 RESID 81 (I): 2.235 -0.052 ----- -2.570 -1.880 -0.077 RESID 82 (S): 1.360 -0.462 ----- -0.046 -2.882 0.512 RESID 83 (E): -2.813 -0.081 ----- -3.353 -2.448 -0.214 RESID 84 (A): -0.008 -0.540 ----- -2.806 -2.571 0.260 RESID 85 (G): 2.301 ----- ----- -2.604 ----- -0.408 RESID 86 (K): -0.050 0.488 ----- -5.519 -3.098 0.376 RESID 87 (R): 5.051 0.745 ----- -2.664 -2.223 1.744 RESID 88 (L): 5.835 -0.871 ----- -4.127 -4.421 -0.031 RESID 89 (H): 1.199 -0.186 ----- -3.585 -5.558 -0.244 RESID 90 (I): -0.485 0.132 ----- -3.731 -1.381 -0.190 RESID 91 (T): 1.992 0.025 ----- -3.116 -2.258 -0.037 RESID 92 (V): 4.785 -0.088 ----- -2.199 -2.743 -0.076 RESID 93 (I): 2.687 -0.471 ----- -1.647 -3.247 0.405 RESID 94 (G): 0.043 ----- ----- -2.340 ----- -0.245 RESID 95 (Y): 0.062 -0.187 ----- -2.394 -1.942 0.436 RESID 96 (I): -1.885 -0.282 ----- -1.561 -4.935 -0.830 RESID 97 (D): 1.188 0.017 ----- -1.991 -3.024 0.929 RESID 98 (D): 0.152 0.481 ----- ----- -4.458 -0.279 RESID 99 (K): 3.310 -0.102 ----- -2.682 -5.485 0.331 RESID 100 (E): 4.799 -0.010 ----- -2.730 -3.089 0.129 RESID 101 (V): 0.606 0.057 ----- -3.217 -2.225 0.591 RESID 102 (N): -1.736 -0.053 ----- -3.015 -2.568 0.135 RESID 103 (R): -3.092 -0.203 ----- -2.958 -0.430 -0.101 RESID 104 (L): 5.623 -0.512 ----- -2.259 -2.632 0.364 RESID 105 (E): 6.930 0.156 ----- -2.983 -3.337 -0.107 RESID 106 (K): 4.471 -0.062 ----- -4.010 -1.736 0.345 RESID 107 (E): -0.190 -0.016 ----- -2.702 -1.896 -0.373 RESID 108 (Y): 0.826 -0.022 ----- -2.360 -3.376 0.446 RESID 109 (I): 1.406 0.897 ----- -3.745 -3.081 0.050 RESID 110 (T): 0.817 0.160 ----- -2.982 -2.756 1.048 RESID 111 (D): -1.653 0.103 ----- -3.612 -0.907 0.478 RESID 112 (G): 3.335 ----- ----- -1.705 ----- 0.105 RESID 113 (N): -0.421 0.038 ----- -3.911 -2.282 -0.531 RESID 114 (T): 4.521 -0.094 ----- -0.524 -2.322 -0.017 RESID 115 (L): 4.857 0.271 ----- -3.333 -1.278 0.185 RESID 116 (I): 3.136 -0.164 ----- -1.890 -3.751 0.345 RESID 117 (E): 2.852 0.116 ----- -3.442 -1.974 0.403 RESID 118 (T): -0.717 0.726 ----- -3.416 -0.923 0.226 RESID 119 (F): 0.474 -0.101 ----- -2.615 -2.446 0.464 RESID 120 (S): -0.386 0.581 ----- -2.910 -2.991 0.141 RESID 121 (V): -1.100 0.018 ----- -2.849 0.919 0.373 RESID 122 (S): -2.083 0.421 ----- -4.879 -1.072 -0.355 RESID 123 (T): 1.583 -0.415 ----- -1.231 -4.915 -0.239 RESID 124 (K): -1.607 -0.124 ----- -2.792 -2.980 -0.217 RESID 125 (E): -2.942 -0.126 ----- -2.688 -0.906 -0.252 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 121 Average Difference: -0.513 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 109 Average Difference: 0.013 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.885 ppm Count: 122 Average Difference: 2.705 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 2.828 ppm Count: 110 Average Difference: 2.509 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 121 Average Difference: -0.093 +/- 0.571 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 53.024 -2.326 RESID 2 (A): CB 16.688 16.688 20.583 -3.895 RESID 3 (S): N 113.663 113.663 112.481 1.182 RESID 3 (S): HA 4.296 4.296 4.545 -0.249 RESID 3 (S): CA 55.573 55.573 58.158 -2.585 RESID 3 (S): CB 60.888 60.888 64.633 -3.745 RESID 3 (S): H 8.301 8.301 8.204 0.097 RESID 4 (D): N 121.532 121.532 122.748 -1.216 RESID 4 (D): HA 4.394 4.394 4.930 -0.536 RESID 4 (D): CA 51.748 51.748 53.693 -1.945 RESID 4 (D): CB 38.614 38.614 40.809 -2.195 RESID 4 (D): H 7.874 7.874 8.532 -0.658 RESID 5 (F): N 119.126 119.126 120.177 -1.051 RESID 5 (F): HA 4.535 4.535 4.984 -0.449 RESID 5 (F): CA 54.589 54.589 57.294 -2.705 RESID 5 (F): CB 37.079 37.079 40.617 -3.538 RESID 5 (F): H 7.832 7.832 7.695 0.137 RESID 6 (Q): N 122.092 122.092 124.649 -2.557 RESID 6 (Q): HA 4.417 4.417 4.791 -0.374 RESID 6 (Q): CA 53.128 53.128 55.408 -2.280 RESID 6 (Q): CB 27.477 27.477 31.459 -3.982 RESID 6 (Q): H 8.447 8.447 8.722 -0.275 RESID 7 (T): N 114.717 114.717 114.206 0.511 RESID 7 (T): HA 5.035 5.035 4.686 0.349 RESID 7 (T): CA 57.906 57.906 61.348 -3.442 RESID 7 (T): CB 68.370 68.370 70.009 -1.639 RESID 7 (T): H 8.145 8.145 8.138 0.007 RESID 8 (G): N 111.628 111.628 109.624 2.004 RESID 8 (G): CA 43.774 43.774 45.590 -1.816 RESID 8 (G): H 9.234 9.234 8.504 0.730 RESID 9 (I): N 119.585 119.585 119.884 -0.299 RESID 9 (I): HA 3.934 3.934 4.566 -0.632 RESID 9 (I): CA 58.907 58.907 60.330 -1.423 RESID 9 (I): CB 35.738 35.738 42.346 -6.608 RESID 9 (I): H 8.603 8.603 7.889 0.714 RESID 10 (H): N 133.616 133.616 122.002 11.614 RESID 10 (H): HA 5.185 5.185 5.445 -0.260 RESID 10 (H): CA 53.587 53.587 54.638 -1.051 RESID 10 (H): CB 30.817 30.817 33.045 -2.228 RESID 10 (H): H 8.599 8.599 8.873 -0.274 RESID 11 (K): N 122.949 122.949 120.998 1.951 RESID 11 (K): HA 5.236 5.236 5.218 0.018 RESID 11 (K): CA 52.748 52.748 55.287 -2.539 RESID 11 (K): CB 35.137 35.137 36.759 -1.622 RESID 11 (K): H 8.775 8.775 9.045 -0.270 RESID 12 (I): N 125.260 125.260 120.509 4.751 RESID 12 (I): HA 5.273 5.273 5.037 0.236 RESID 12 (I): CA 55.780 55.780 59.447 -3.667 RESID 12 (I): CB 38.767 38.767 42.526 -3.759 RESID 12 (I): H 8.578 8.578 9.079 -0.501 RESID 13 (V): N 126.515 126.515 119.647 6.868 RESID 13 (V): HA 4.795 4.795 5.095 -0.300 RESID 13 (V): CA 58.115 58.115 60.518 -2.403 RESID 13 (V): CB 32.948 32.948 34.446 -1.498 RESID 13 (V): H 9.052 9.052 8.335 0.717 RESID 14 (I): N 125.803 125.803 125.204 0.599 RESID 14 (I): HA 5.008 5.008 5.012 -0.004 RESID 14 (I): CA 57.539 57.539 59.863 -2.324 RESID 14 (I): CB 38.656 38.656 42.356 -3.700 RESID 14 (I): H 8.974 8.974 8.985 -0.011 RESID 15 (Q): N 125.773 125.773 120.559 5.214 RESID 15 (Q): HA 5.433 5.433 5.175 0.258 RESID 15 (Q): CA 51.002 51.002 54.486 -3.484 RESID 15 (Q): CB 29.637 29.637 33.673 -4.036 RESID 15 (Q): H 9.244 9.244 8.542 0.702 RESID 16 (Q): N 119.832 119.832 117.900 1.932 RESID 16 (Q): HA 5.741 5.741 5.160 0.581 RESID 16 (Q): CA 50.572 50.572 54.911 -4.340 RESID 16 (Q): CB 30.039 30.039 32.610 -2.571 RESID 16 (Q): H 8.964 8.964 8.721 0.243 RESID 17 (S): N 115.201 115.201 116.307 -1.106 RESID 17 (S): HA 4.526 4.526 4.693 -0.167 RESID 17 (S): CA 54.831 54.831 58.161 -3.330 RESID 17 (S): CB 62.930 62.930 65.744 -2.814 RESID 17 (S): H 8.770 8.770 8.222 0.548 RESID 18 (G): N 109.321 109.321 110.770 -1.449 RESID 18 (G): CA 41.737 41.737 45.099 -3.362 RESID 18 (G): H 8.798 8.798 8.068 0.730 RESID 19 (D): N 128.121 128.121 124.316 3.805 RESID 19 (D): HA 5.071 5.071 4.678 0.393 RESID 19 (D): CA 51.251 51.251 53.267 -2.016 RESID 19 (D): CB 37.872 37.872 38.847 -0.975 RESID 19 (D): H 9.708 9.708 8.692 1.016 RESID 20 (T): N 111.610 111.610 110.243 1.367 RESID 20 (T): HA 3.615 3.615 3.497 0.118 RESID 20 (T): CA 63.331 63.331 63.545 -0.214 RESID 20 (T): CB 64.873 64.873 68.410 -3.537 RESID 20 (T): H 8.136 8.136 7.914 0.222 RESID 21 (D): N 118.304 118.304 118.885 -0.581 RESID 21 (D): HA 4.639 4.639 4.906 -0.267 RESID 21 (D): CA 52.945 52.945 55.096 -2.151 RESID 21 (D): CB 37.785 37.785 42.017 -4.232 RESID 21 (D): H 8.566 8.566 7.687 0.879 RESID 22 (S): N 114.253 114.253 115.532 -1.279 RESID 22 (S): HA 4.384 4.384 4.764 -0.380 RESID 22 (S): CA 57.170 57.170 58.208 -1.038 RESID 22 (S): CB 61.441 61.441 64.198 -2.757 RESID 22 (S): H 8.076 8.076 8.075 0.001 RESID 23 (F): N 119.853 119.853 119.242 0.611 RESID 23 (F): HA 5.010 5.010 5.610 -0.600 RESID 23 (F): CA 53.272 53.272 54.707 -1.435 RESID 23 (F): CB 42.021 42.021 42.280 -0.259 RESID 23 (F): H 7.611 7.611 7.897 -0.286 RESID 24 (E): N 119.255 119.255 120.612 -1.357 RESID 24 (E): HA 4.571 4.571 4.366 0.205 RESID 24 (E): CA 52.642 52.642 54.866 -2.224 RESID 24 (E): CB 28.881 28.881 31.824 -2.943 RESID 24 (E): H 8.958 8.958 8.559 0.399 RESID 25 (V): N 130.637 130.637 125.871 4.766 RESID 25 (V): HA 4.859 4.859 4.722 0.137 RESID 25 (V): CA 58.548 58.548 61.833 -3.285 RESID 25 (V): CB 30.439 30.439 34.220 -3.781 RESID 25 (V): H 9.678 9.678 8.505 1.173 RESID 26 (S): N 122.555 122.555 124.407 -1.852 RESID 26 (S): HA 5.289 5.289 5.056 0.233 RESID 26 (S): CA 54.088 54.088 57.197 -3.109 RESID 26 (S): CB 62.476 62.476 63.685 -1.209 RESID 26 (S): H 8.883 8.883 8.481 0.402 RESID 27 (V): N 113.682 113.682 125.875 -12.193 RESID 27 (V): HA 5.269 5.269 4.406 0.863 RESID 27 (V): CA 56.005 56.005 60.666 -4.661 RESID 27 (V): CB 34.158 34.158 33.686 0.472 RESID 27 (V): H 8.493 8.493 8.011 0.482 RESID 28 (S): N 116.852 116.852 121.427 -4.575 RESID 28 (S): HA 5.410 5.410 5.019 0.391 RESID 28 (S): CA 54.633 54.633 58.636 -4.003 RESID 28 (S): CB 62.095 62.095 64.372 -2.277 RESID 28 (S): H 8.709 8.709 8.871 -0.162 RESID 29 (I): N 128.765 128.765 123.558 5.207 RESID 29 (I): HA 5.224 5.224 4.760 0.464 RESID 29 (I): CA 57.247 57.247 59.763 -2.516 RESID 29 (I): CB 39.144 39.144 41.358 -2.214 RESID 29 (I): H 9.631 9.631 8.731 0.900 RESID 30 (G): N 112.478 112.478 112.531 -0.053 RESID 30 (G): CA 42.140 42.140 45.246 -3.106 RESID 30 (G): H 8.095 8.095 7.781 0.314 RESID 31 (G): N 108.502 108.502 104.933 3.569 RESID 31 (G): CA 43.201 43.201 44.253 -1.052 RESID 31 (G): H 9.755 9.755 8.027 1.728 RESID 32 (A): N 122.020 122.020 120.900 1.120 RESID 32 (A): HA 4.967 4.967 5.238 -0.271 RESID 32 (A): CA 48.540 48.540 49.910 -1.369 RESID 32 (A): CB 21.078 21.078 22.521 -1.443 RESID 32 (A): H 7.338 7.338 7.499 -0.161 RESID 33 (D): N 121.217 121.217 120.360 0.857 RESID 33 (D): HA 3.680 3.680 4.971 -1.291 RESID 33 (D): CA 49.520 49.520 52.616 -3.096 RESID 33 (D): CB 40.840 40.840 43.671 -2.831 RESID 33 (D): H 8.945 8.945 8.975 -0.030 RESID 34 (K): N 117.693 117.693 120.737 -3.044 RESID 34 (K): HA 4.017 4.017 4.415 -0.398 RESID 34 (K): CA 56.700 56.700 56.553 0.147 RESID 34 (K): CB 29.772 29.772 30.932 -1.160 RESID 34 (K): H 8.200 8.200 8.648 -0.448 RESID 35 (G): N 106.697 106.697 109.185 -2.488 RESID 35 (G): CA 42.719 42.719 44.749 -2.030 RESID 35 (G): H 8.653 8.653 8.363 0.290 RESID 36 (G): N 110.824 110.824 107.904 2.920 RESID 36 (G): CA 41.099 41.099 44.814 -3.715 RESID 36 (G): H 7.601 7.601 7.650 -0.049 RESID 37 (P): HA 4.571 4.571 4.720 -0.149 RESID 37 (P): CA 60.012 60.012 62.155 -2.143 RESID 37 (P): CB 29.470 29.470 32.774 -3.304 RESID 38 (A): N 127.841 127.841 126.123 1.718 RESID 38 (A): HA 4.127 4.127 4.418 -0.291 RESID 38 (A): CA 48.117 48.117 51.320 -3.203 RESID 38 (A): CB 16.655 16.655 19.514 -2.859 RESID 38 (A): H 7.486 7.486 8.339 -0.853 RESID 39 (K): N 121.148 121.148 125.610 -4.462 RESID 39 (K): HA 4.115 4.115 4.397 -0.282 RESID 39 (K): CA 55.674 55.674 56.843 -1.169 RESID 39 (K): CB 31.223 31.223 32.431 -1.208 RESID 39 (K): H 8.042 8.042 8.503 -0.461 RESID 40 (L): N 118.817 118.817 122.303 -3.486 RESID 40 (L): HA 5.122 5.122 5.055 0.067 RESID 40 (L): CA 50.156 50.156 53.029 -2.873 RESID 40 (L): CB 42.172 42.172 43.178 -1.006 RESID 40 (L): H 7.901 7.901 8.568 -0.667 RESID 41 (Y): N 117.843 117.843 117.413 0.430 RESID 41 (Y): HA 5.303 5.303 5.161 0.142 RESID 41 (Y): CA 53.394 53.394 56.769 -3.375 RESID 41 (Y): CB 39.419 39.419 42.389 -2.970 RESID 41 (Y): H 9.109 9.109 9.281 -0.172 RESID 42 (N): N 117.689 117.689 118.702 -1.013 RESID 42 (N): HA 4.984 4.984 5.030 -0.046 RESID 42 (N): CA 48.001 48.001 51.340 -3.340 RESID 42 (N): CB 36.514 36.514 40.641 -4.127 RESID 42 (N): H 8.239 8.239 8.781 -0.542 RESID 43 (D): N 116.760 116.760 118.589 -1.829 RESID 43 (D): HA 4.170 4.170 4.574 -0.404 RESID 43 (D): CA 53.123 53.123 55.906 -2.783 RESID 43 (D): CB 37.355 37.355 40.387 -3.032 RESID 43 (D): H 8.650 8.650 8.868 -0.218 RESID 44 (K): N 118.108 118.108 118.044 0.064 RESID 44 (K): HA 4.359 4.359 4.380 -0.021 RESID 44 (K): CA 52.676 52.676 56.133 -3.457 RESID 44 (K): CB 30.170 30.170 32.239 -2.068 RESID 44 (K): H 7.505 7.505 8.030 -0.525 RESID 45 (G): N 108.163 108.163 108.341 -0.178 RESID 45 (G): CA 42.988 42.988 45.453 -2.465 RESID 45 (G): H 8.117 8.117 8.305 -0.188 RESID 46 (E): N 120.173 120.173 119.813 0.360 RESID 46 (E): HA 4.345 4.345 4.808 -0.463 RESID 46 (E): CA 52.409 52.409 54.742 -2.333 RESID 46 (E): CB 27.408 27.408 32.395 -4.987 RESID 46 (E): H 7.884 7.884 7.771 0.113 RESID 47 (Y): N 123.803 123.803 119.383 4.420 RESID 47 (Y): HA 4.351 4.351 4.140 0.211 RESID 47 (Y): CA 54.317 54.317 56.631 -2.314 RESID 47 (Y): CB 35.858 35.858 38.972 -3.114 RESID 47 (Y): H 8.710 8.710 8.526 0.184 RESID 48 (I): N 123.458 123.458 114.984 8.474 RESID 48 (I): HA 4.173 4.173 4.317 -0.144 RESID 48 (I): CA 58.314 58.314 60.553 -2.239 RESID 48 (I): CB 36.129 36.129 38.356 -2.228 RESID 48 (I): H 8.416 8.416 8.460 -0.044 RESID 49 (G): N 107.257 107.257 110.079 -2.822 RESID 49 (G): CA 41.367 41.367 44.848 -3.481 RESID 49 (G): H 5.472 5.472 7.983 -2.511 RESID 50 (D): N 116.887 116.887 115.970 0.917 RESID 50 (D): HA 5.043 5.043 5.015 0.028 RESID 50 (D): CA 50.588 50.588 53.452 -2.864 RESID 50 (D): CB 37.448 37.448 41.862 -4.414 RESID 50 (D): H 8.234 8.234 8.603 -0.369 RESID 51 (S): N 112.664 112.664 112.186 0.478 RESID 51 (S): HA 4.439 4.439 5.198 -0.759 RESID 51 (S): CA 55.489 55.489 57.759 -2.270 RESID 51 (S): CB 61.559 61.559 65.755 -4.196 RESID 51 (S): H 7.689 7.689 7.509 0.180 RESID 52 (Y): N 122.672 122.672 117.112 5.560 RESID 52 (Y): HA 4.732 4.732 4.723 0.009 RESID 52 (Y): CA 55.168 55.168 57.671 -2.503 RESID 52 (Y): CB 38.599 38.599 39.028 -0.429 RESID 52 (Y): H 8.231 8.231 8.274 -0.043 RESID 53 (S): N 123.803 123.803 116.338 7.465 RESID 53 (S): HA 5.429 5.429 5.226 0.203 RESID 53 (S): CA 53.508 53.508 57.876 -4.368 RESID 53 (S): CB 61.674 61.674 64.880 -3.207 RESID 53 (S): H 8.008 8.008 8.606 -0.598 RESID 54 (A): N 125.516 125.516 127.761 -2.245 RESID 54 (A): HA 4.289 4.289 4.529 -0.240 RESID 54 (A): CA 49.097 49.097 51.500 -2.403 RESID 54 (A): CB 20.259 20.259 19.524 0.735 RESID 54 (A): H 8.089 8.089 8.563 -0.474 RESID 55 (Q): N 118.838 118.838 125.243 -6.405 RESID 55 (Q): HA 4.975 4.975 4.583 0.392 RESID 55 (Q): CA 52.306 52.306 55.656 -3.350 RESID 55 (Q): CB 26.138 26.138 29.621 -3.483 RESID 55 (Q): H 8.100 8.100 8.630 -0.530 RESID 56 (I): N 124.748 124.748 126.198 -1.450 RESID 56 (I): HA 4.246 4.246 4.167 0.079 RESID 56 (I): CA 57.529 57.529 60.870 -3.341 RESID 56 (I): CB 34.915 34.915 36.562 -1.647 RESID 56 (I): H 8.910 8.910 8.303 0.607 RESID 57 (R): N 127.183 127.183 125.180 2.003 RESID 57 (R): HA 4.777 4.777 4.842 -0.065 RESID 57 (R): CA 52.455 52.455 55.620 -3.165 RESID 57 (R): CB 28.839 28.839 31.168 -2.329 RESID 57 (R): H 8.979 8.979 8.763 0.216 RESID 58 (T): N 109.995 109.995 109.431 0.564 RESID 58 (T): HA 4.529 4.529 4.653 -0.124 RESID 58 (T): CA 57.124 57.124 59.970 -2.846 RESID 58 (T): CB 68.143 68.143 71.870 -3.727 RESID 58 (T): H 7.150 7.150 7.598 -0.448 RESID 59 (A): N 123.143 123.143 121.499 1.644 RESID 59 (A): HA 4.167 4.167 4.165 0.002 RESID 59 (A): CA 52.603 52.603 54.221 -1.617 RESID 59 (A): CB 16.910 16.910 18.915 -2.005 RESID 59 (A): H 8.531 8.531 8.533 -0.002 RESID 60 (T): N 105.988 105.988 108.739 -2.751 RESID 60 (T): HA 5.471 5.471 4.800 0.671 RESID 60 (T): CA 56.904 56.904 61.582 -4.678 RESID 60 (T): CB 69.111 69.111 70.347 -1.236 RESID 60 (T): H 7.521 7.521 7.559 -0.038 RESID 61 (M): N 124.706 124.706 120.731 3.975 RESID 61 (M): HA 4.641 4.641 4.946 -0.305 RESID 61 (M): CA 52.883 52.883 54.328 -1.445 RESID 61 (M): CB 32.345 32.345 37.723 -5.378 RESID 61 (M): H 8.758 8.758 9.067 -0.309 RESID 62 (S): N 117.004 117.004 114.451 2.553 RESID 62 (S): HA 5.551 5.551 5.379 0.172 RESID 62 (S): CA 54.255 54.255 57.602 -3.347 RESID 62 (S): CB 64.130 64.130 65.754 -1.624 RESID 62 (S): H 8.164 8.164 8.504 -0.340 RESID 63 (C): N 120.270 120.270 118.702 1.568 RESID 63 (C): HA 5.075 5.075 5.186 -0.111 RESID 63 (C): CA 54.676 54.676 57.823 -3.147 RESID 63 (C): CB 28.679 28.679 32.495 -3.816 RESID 63 (C): H 8.537 8.537 8.878 -0.341 RESID 64 (C): N 120.868 120.868 116.621 4.247 RESID 64 (C): HA 5.918 5.918 5.714 0.204 RESID 64 (C): CA 53.204 53.204 56.612 -3.408 RESID 64 (C): CB 30.216 30.216 31.862 -1.646 RESID 64 (C): H 9.307 9.307 8.852 0.455 RESID 65 (T): N 109.830 109.830 112.603 -2.773 RESID 65 (T): HA 5.426 5.426 4.974 0.452 RESID 65 (T): CA 58.465 58.465 60.003 -1.538 RESID 65 (T): CB 69.665 69.665 71.546 -1.881 RESID 65 (T): H 8.447 8.447 8.260 0.187 RESID 66 (N): N 114.459 114.459 117.519 -3.060 RESID 66 (N): HA 4.656 4.656 4.575 0.081 RESID 66 (N): CA 49.879 49.879 52.336 -2.457 RESID 66 (N): CB 36.267 36.267 39.608 -3.341 RESID 66 (N): H 9.300 9.300 8.277 1.023 RESID 67 (G): N 103.647 103.647 107.990 -4.343 RESID 67 (G): CA 43.796 43.796 45.472 -1.676 RESID 67 (G): H 8.237 8.237 8.578 -0.341 RESID 69 (A): N 121.911 121.911 122.299 -0.388 RESID 69 (A): HA 4.244 4.244 4.752 -0.508 RESID 69 (A): CA 49.758 49.758 51.661 -1.903 RESID 69 (A): CB 17.376 17.376 22.112 -4.736 RESID 69 (A): H 7.677 7.677 7.768 -0.091 RESID 70 (F): N 114.118 114.118 117.800 -3.682 RESID 70 (F): HA 4.965 4.965 4.956 0.009 RESID 70 (F): CA 53.129 53.129 58.160 -5.031 RESID 70 (F): CB 37.917 37.917 42.172 -4.255 RESID 70 (F): H 8.549 8.549 9.063 -0.514 RESID 71 (F): N 110.252 110.252 113.494 -3.242 RESID 71 (F): HA 4.247 4.247 4.652 -0.405 RESID 71 (F): CA 54.475 54.475 55.695 -1.220 RESID 71 (F): CB 38.123 38.123 41.697 -3.574 RESID 71 (F): H 6.617 6.617 7.237 -0.620 RESID 72 (M): N 118.637 118.637 120.234 -1.597 RESID 72 (M): HA 4.800 4.800 4.659 0.141 RESID 72 (M): CA 53.108 53.108 55.306 -2.198 RESID 72 (M): CB 35.826 35.826 35.812 0.014 RESID 72 (M): H 8.162 8.162 8.621 -0.459 RESID 73 (T): N 117.278 117.278 121.652 -4.374 RESID 73 (T): HA 5.018 5.018 5.059 -0.041 RESID 73 (T): CA 58.316 58.316 61.865 -3.549 RESID 73 (T): CB 69.118 69.118 71.290 -2.172 RESID 73 (T): H 9.220 9.220 8.724 0.496 RESID 74 (C): N 124.101 124.101 127.292 -3.191 RESID 74 (C): HA 5.076 5.076 5.193 -0.117 RESID 74 (C): CA 54.219 54.219 57.534 -3.315 RESID 74 (C): CB 27.012 27.012 28.777 -1.765 RESID 74 (C): H 8.958 8.958 9.016 -0.058 RESID 75 (A): N 132.901 132.901 128.946 3.955 RESID 75 (A): HA 4.975 4.975 5.521 -0.546 RESID 75 (A): CA 47.826 47.826 50.007 -2.180 RESID 75 (A): CB 18.111 18.111 22.752 -4.641 RESID 75 (A): H 8.834 8.834 8.187 0.647 RESID 76 (G): N 110.691 110.691 108.689 2.002 RESID 76 (G): CA 41.784 41.784 45.113 -3.329 RESID 76 (G): H 8.265 8.265 7.762 0.503 RESID 77 (S): N 115.145 115.145 113.397 1.748 RESID 77 (S): HA 4.980 4.980 4.828 0.152 RESID 77 (S): CA 54.022 54.022 57.530 -3.508 RESID 77 (S): CB 62.987 62.987 66.990 -4.003 RESID 77 (S): H 8.723 8.723 8.003 0.720 RESID 78 (V): N 124.775 124.775 120.152 4.623 RESID 78 (V): HA 4.634 4.634 5.307 -0.673 RESID 78 (V): CA 58.437 58.437 59.545 -1.108 RESID 78 (V): CB 32.177 32.177 35.228 -3.051 RESID 78 (V): H 8.963 8.963 8.760 0.203 RESID 79 (S): N 118.951 118.951 121.923 -2.972 RESID 79 (S): HA 5.619 5.619 4.834 0.785 RESID 79 (S): CA 53.011 53.011 57.075 -4.064 RESID 79 (S): CB 64.197 64.197 66.161 -1.964 RESID 79 (S): H 8.661 8.661 8.960 -0.299 RESID 80 (S): N 114.750 114.750 114.262 0.488 RESID 80 (S): HA 4.439 4.439 4.917 -0.478 RESID 80 (S): CA 56.198 56.198 57.737 -1.539 RESID 80 (S): CB 63.490 63.490 65.455 -1.965 RESID 80 (S): H 8.563 8.563 8.675 -0.112 RESID 81 (I): N 120.003 120.003 119.964 0.039 RESID 81 (I): HA 4.576 4.576 4.682 -0.106 RESID 81 (I): CA 57.951 57.951 59.930 -1.979 RESID 81 (I): CB 36.011 36.011 39.369 -3.358 RESID 81 (I): H 8.366 8.366 8.698 -0.332 RESID 82 (S): N 119.139 119.139 118.318 0.821 RESID 82 (S): HA 4.158 4.158 4.468 -0.310 RESID 82 (S): CA 56.910 56.910 57.917 -1.007 RESID 82 (S): CB 62.055 62.055 64.839 -2.784 RESID 82 (S): H 8.204 8.204 7.651 0.554 RESID 83 (E): N 118.350 118.350 119.553 -1.203 RESID 83 (E): HA 4.133 4.133 4.366 -0.233 RESID 83 (E): CA 53.267 53.267 55.798 -2.531 RESID 83 (E): CB 27.763 27.763 30.153 -2.390 RESID 83 (E): H 8.381 8.381 8.589 -0.208 RESID 84 (A): N 121.665 121.665 122.917 -1.252 RESID 84 (A): HA 3.542 3.542 4.037 -0.495 RESID 84 (A): CA 50.621 50.621 53.741 -3.120 RESID 84 (A): CB 16.540 16.540 18.938 -2.398 RESID 84 (A): H 8.482 8.482 8.373 0.109 RESID 85 (G): N 108.356 108.356 107.331 1.025 RESID 85 (G): CA 42.955 42.955 45.191 -2.236 RESID 85 (G): H 8.078 8.078 8.238 -0.160 RESID 86 (K): N 121.491 121.491 121.281 0.210 RESID 86 (K): HA 4.638 4.638 4.585 0.053 RESID 86 (K): CA 51.073 51.073 55.080 -4.007 RESID 86 (K): CB 29.750 29.750 33.970 -4.220 RESID 86 (K): H 8.225 8.225 8.357 -0.132 RESID 87 (R): N 121.874 121.874 116.545 5.329 RESID 87 (R): HA 5.673 5.673 5.232 0.441 RESID 87 (R): CA 52.139 52.139 54.993 -2.854 RESID 87 (R): CB 32.163 32.163 33.939 -1.776 RESID 87 (R): H 9.979 9.979 8.374 1.605 RESID 88 (L): N 125.264 125.264 121.560 3.704 RESID 88 (L): HA 4.562 4.562 4.986 -0.424 RESID 88 (L): CA 50.284 50.284 55.420 -5.136 RESID 88 (L): CB 42.309 42.309 46.943 -4.634 RESID 88 (L): H 8.756 8.756 8.927 -0.171 RESID 89 (H): N 125.453 125.453 125.892 -0.439 RESID 89 (H): HA 5.188 5.188 5.111 0.077 RESID 89 (H): CA 51.389 51.389 54.379 -2.990 RESID 89 (H): CB 27.731 27.731 31.673 -3.942 RESID 89 (H): H 8.910 8.910 8.323 0.587 RESID 90 (I): N 126.486 126.486 129.000 -2.514 RESID 90 (I): HA 5.020 5.020 4.597 0.423 RESID 90 (I): CA 55.642 55.642 60.571 -4.929 RESID 90 (I): CB 38.696 38.696 39.349 -0.653 RESID 90 (I): H 8.689 8.689 7.760 0.929 RESID 91 (T): N 123.200 123.200 123.323 -0.123 RESID 91 (T): HA 5.017 5.017 4.551 0.466 RESID 91 (T): CA 58.555 58.555 61.619 -3.064 RESID 91 (T): CB 68.702 68.702 70.451 -1.749 RESID 91 (T): H 8.636 8.636 8.390 0.246 RESID 92 (V): N 127.071 127.071 121.723 5.348 RESID 92 (V): HA 5.018 5.018 4.838 0.180 RESID 92 (V): CA 57.969 57.969 60.824 -2.855 RESID 92 (V): CB 31.323 31.323 32.131 -0.808 RESID 92 (V): H 9.162 9.162 9.088 0.074 RESID 93 (I): N 127.095 127.095 126.233 0.862 RESID 93 (I): HA 4.461 4.461 4.826 -0.365 RESID 93 (I): CA 57.972 57.972 59.595 -1.623 RESID 93 (I): CB 38.929 38.929 41.777 -2.848 RESID 93 (I): H 9.313 9.313 8.572 0.741 RESID 94 (G): N 111.893 111.893 109.598 2.295 RESID 94 (G): CA 41.781 41.781 44.736 -2.955 RESID 94 (G): H 8.577 8.577 8.567 0.010 RESID 95 (Y): N 123.099 123.099 122.788 0.311 RESID 95 (Y): HA 5.399 5.399 5.578 -0.179 RESID 95 (Y): CA 54.052 54.052 56.288 -2.236 RESID 95 (Y): CB 41.285 41.285 43.480 -2.195 RESID 95 (Y): H 9.640 9.640 9.293 0.347 RESID 96 (I): N 116.705 116.705 121.432 -4.727 RESID 96 (I): HA 4.208 4.208 4.512 -0.304 RESID 96 (I): CA 58.977 58.977 60.428 -1.451 RESID 96 (I): CB 37.245 37.245 41.330 -4.085 RESID 96 (I): H 8.270 8.270 9.207 -0.936 RESID 97 (D): N 130.442 130.442 129.581 0.861 RESID 97 (D): HA 4.165 4.165 4.177 -0.012 RESID 97 (D): CA 53.736 53.736 55.851 -2.115 RESID 97 (D): CB 36.870 36.870 40.187 -3.317 RESID 97 (D): H 9.849 9.849 8.724 1.125 RESID 98 (D): N 114.957 114.957 114.817 0.140 RESID 98 (D): HA 4.694 4.694 4.192 0.502 RESID 98 (D): CB 36.266 36.266 40.560 -4.295 RESID 98 (D): H 8.355 8.355 8.711 -0.356 RESID 99 (K): N 121.680 121.680 118.631 3.049 RESID 99 (K): HA 4.590 4.590 4.742 -0.152 RESID 99 (K): CA 52.354 52.354 55.006 -2.652 RESID 99 (K): CB 30.958 30.958 35.620 -4.662 RESID 99 (K): H 8.049 8.049 7.856 0.193 RESID 100 (E): N 127.574 127.574 124.112 3.462 RESID 100 (E): HA 3.804 3.804 4.202 -0.398 RESID 100 (E): CA 54.562 54.562 56.539 -1.977 RESID 100 (E): CB 26.808 26.808 30.175 -3.367 RESID 100 (E): H 8.839 8.839 8.809 0.030 RESID 101 (V): N 120.606 120.606 121.418 -0.812 RESID 101 (V): HA 4.534 4.534 4.513 0.021 RESID 101 (V): CA 58.379 58.379 61.381 -3.002 RESID 101 (V): CB 31.223 31.223 33.383 -2.160 RESID 101 (V): H 8.997 8.997 8.704 0.293 RESID 102 (N): N 118.568 118.568 120.416 -1.848 RESID 102 (N): HA 4.782 4.782 4.933 -0.151 RESID 102 (N): CA 50.154 50.154 52.833 -2.679 RESID 102 (N): CB 38.848 38.848 41.618 -2.770 RESID 102 (N): H 7.598 7.598 7.714 -0.116 RESID 103 (R): N 120.366 120.366 120.276 0.090 RESID 103 (R): HA 5.051 5.051 5.294 -0.243 RESID 103 (R): CA 52.900 52.900 55.297 -2.397 RESID 103 (R): CB 31.710 31.710 32.162 -0.452 RESID 103 (R): H 8.155 8.155 8.326 -0.171 RESID 104 (L): N 128.859 128.859 119.820 9.039 RESID 104 (L): HA 4.553 4.553 5.101 -0.548 RESID 104 (L): CA 51.272 51.272 53.342 -2.070 RESID 104 (L): CB 43.549 43.549 45.543 -1.994 RESID 104 (L): H 9.271 9.271 8.922 0.349 RESID 105 (E): N 125.663 125.663 116.332 9.331 RESID 105 (E): HA 5.179 5.179 5.062 0.117 RESID 105 (E): CA 51.966 51.966 54.482 -2.516 RESID 105 (E): CB 29.358 29.358 32.210 -2.852 RESID 105 (E): H 8.346 8.346 8.267 0.079 RESID 106 (K): N 123.659 123.659 118.173 5.486 RESID 106 (K): HA 4.281 4.281 4.421 -0.140 RESID 106 (K): CA 51.118 51.118 54.729 -3.611 RESID 106 (K): CB 34.761 34.761 36.510 -1.749 RESID 106 (K): H 8.526 8.526 8.351 0.175 RESID 107 (E): N 121.917 121.917 119.737 2.180 RESID 107 (E): HA 4.949 4.949 4.879 0.070 RESID 107 (E): CA 51.404 51.404 54.952 -3.548 RESID 107 (E): CB 29.906 29.906 32.001 -2.095 RESID 107 (E): H 7.773 7.773 8.001 -0.228 RESID 108 (Y): N 124.981 124.981 122.984 1.997 RESID 108 (Y): HA 4.720 4.720 4.885 -0.165 RESID 108 (Y): CA 54.188 54.188 56.533 -2.345 RESID 108 (Y): CB 39.101 39.101 42.701 -3.600 RESID 108 (Y): H 9.031 9.031 8.907 0.124 RESID 109 (I): N 121.680 121.680 119.243 2.437 RESID 109 (I): HA 5.471 5.471 4.762 0.709 RESID 109 (I): CA 56.592 56.592 60.247 -3.655 RESID 109 (I): CB 38.728 38.728 42.864 -4.136 RESID 109 (I): H 8.475 8.475 8.410 0.065 RESID 110 (T): N 117.537 117.537 115.153 2.384 RESID 110 (T): HA 4.521 4.521 4.555 -0.034 RESID 110 (T): CA 59.337 59.337 61.612 -2.276 RESID 110 (T): CB 67.143 67.143 70.376 -3.233 RESID 110 (T): H 9.180 9.180 8.302 0.878 RESID 111 (D): N 122.428 122.428 124.629 -2.201 RESID 111 (D): HA 4.721 4.721 4.747 -0.026 RESID 111 (D): CA 50.135 50.135 53.813 -3.678 RESID 111 (D): CB 39.613 39.613 40.842 -1.229 RESID 111 (D): H 9.342 9.342 8.675 0.667 RESID 112 (G): N 110.714 110.714 106.818 3.896 RESID 112 (G): CA 43.084 43.084 45.057 -1.973 RESID 112 (G): H 8.333 8.333 8.652 -0.319 RESID 113 (N): N 119.462 119.462 119.948 -0.486 RESID 113 (N): HA 4.926 4.926 4.882 0.044 RESID 113 (N): CA 49.373 49.373 52.579 -3.206 RESID 113 (N): CB 37.377 37.377 38.894 -1.516 RESID 113 (N): H 8.210 8.210 8.028 0.182 RESID 114 (T): N 117.962 117.962 113.582 4.380 RESID 114 (T): HA 4.136 4.136 4.116 0.020 RESID 114 (T): CA 62.066 62.066 62.576 -0.510 RESID 114 (T): CB 66.489 66.489 68.765 -2.276 RESID 114 (T): H 8.436 8.436 8.287 0.149 RESID 115 (L): N 132.998 132.998 129.018 3.980 RESID 115 (L): HA 4.607 4.607 4.496 0.111 RESID 115 (L): CA 52.335 52.335 55.401 -3.066 RESID 115 (L): CB 41.546 41.546 42.966 -1.420 RESID 115 (L): H 8.789 8.789 8.272 0.517 RESID 116 (I): N 126.586 126.586 123.626 2.960 RESID 116 (I): HA 4.784 4.784 4.923 -0.139 RESID 116 (I): CA 58.270 58.270 60.087 -1.817 RESID 116 (I): CB 37.909 37.909 42.505 -4.596 RESID 116 (I): H 8.637 8.637 8.108 0.529 RESID 117 (E): N 127.084 127.084 121.854 5.230 RESID 117 (E): HA 4.830 4.830 4.689 0.141 RESID 117 (E): CA 51.847 51.847 54.956 -3.109 RESID 117 (E): CB 32.299 32.299 34.310 -2.011 RESID 117 (E): H 8.933 8.933 8.986 -0.053 RESID 118 (T): N 110.826 110.826 111.737 -0.911 RESID 118 (T): HA 5.190 5.190 4.495 0.695 RESID 118 (T): CA 57.036 57.036 60.546 -3.510 RESID 118 (T): CB 69.888 69.888 70.760 -0.871 RESID 118 (T): H 8.664 8.664 8.384 0.280 RESID 119 (F): N 115.915 115.915 114.815 1.100 RESID 119 (F): HA 4.999 4.999 5.007 -0.008 RESID 119 (F): CA 53.804 53.804 57.154 -3.350 RESID 119 (F): CB 39.787 39.787 41.717 -1.930 RESID 119 (F): H 8.087 8.087 7.684 0.403 RESID 120 (S): N 114.953 114.953 116.702 -1.749 RESID 120 (S): HA 5.383 5.383 5.509 -0.126 RESID 120 (S): CA 55.192 55.192 57.497 -2.305 RESID 120 (S): CB 62.113 62.113 65.667 -3.554 RESID 120 (S): H 8.627 8.627 8.619 0.008 RESID 121 (V): N 124.122 124.122 123.923 0.199 RESID 121 (V): HA 4.349 4.349 4.643 -0.294 RESID 121 (V): CA 59.005 59.005 60.381 -1.376 RESID 121 (V): CB 34.127 34.127 35.833 -1.706 RESID 121 (V): H 8.866 8.866 8.928 -0.062 RESID 122 (S): N 119.703 119.703 119.320 0.383 RESID 122 (S): HA 5.598 5.598 5.390 0.208 RESID 122 (S): CA 53.065 53.065 56.028 -2.963 RESID 122 (S): CB 63.442 63.442 64.545 -1.103 RESID 122 (S): H 8.334 8.334 8.776 -0.442 RESID 123 (T): N 113.276 113.276 110.082 3.194 RESID 123 (T): HA 4.093 4.093 4.710 -0.617 RESID 123 (T): CA 60.143 60.143 61.563 -1.420 RESID 123 (T): CB 64.437 64.437 69.464 -5.027 RESID 123 (T): H 8.898 8.898 8.243 0.655 RESID 124 (K): N 119.191 119.191 121.031 -1.840 RESID 124 (K): HA 4.324 4.324 4.474 -0.150 RESID 124 (K): CA 53.486 53.486 56.894 -3.408 RESID 124 (K): CB 32.376 32.376 35.234 -2.858 RESID 124 (K): H 7.569 7.569 7.804 -0.235 RESID 125 (E): N 124.243 124.243 126.367 -2.124 RESID 125 (E): HA 4.255 4.255 4.853 -0.598 RESID 125 (E): CA 53.830 53.830 56.169 -2.339 RESID 125 (E): CB 27.674 27.674 30.430 -2.756 RESID 125 (E): H 8.359 8.359 8.766 -0.407 N HA C CA CB H RESID 3 (S): 1.182 -0.249 ----- -2.585 -3.745 0.097 RESID 4 (D): -1.216 -0.536 ----- -1.945 -2.195 -0.658 RESID 5 (F): -1.051 -0.449 ----- -2.705 -3.538 0.137 RESID 6 (Q): -2.557 -0.374 ----- -2.280 -3.982 -0.275 RESID 7 (T): 0.511 0.349 ----- -3.442 -1.639 0.007 RESID 8 (G): 2.004 ----- ----- -1.816 ----- 0.730 RESID 9 (I): -0.299 -0.632 ----- -1.423 -6.608 0.714 RESID 10 (H): 11.614 -0.260 ----- -1.051 -2.228 -0.274 RESID 11 (K): 1.951 0.018 ----- -2.539 -1.622 -0.270 RESID 12 (I): 4.751 0.236 ----- -3.667 -3.759 -0.501 RESID 13 (V): 6.868 -0.300 ----- -2.403 -1.498 0.717 RESID 14 (I): 0.599 -0.004 ----- -2.324 -3.700 -0.011 RESID 15 (Q): 5.214 0.258 ----- -3.484 -4.036 0.702 RESID 16 (Q): 1.932 0.581 ----- -4.340 -2.571 0.243 RESID 17 (S): -1.106 -0.167 ----- -3.330 -2.814 0.548 RESID 18 (G): -1.449 ----- ----- -3.362 ----- 0.730 RESID 19 (D): 3.805 0.393 ----- -2.016 -0.975 1.016 RESID 20 (T): 1.367 0.118 ----- -0.214 -3.537 0.222 RESID 21 (D): -0.581 -0.267 ----- -2.151 -4.232 0.879 RESID 22 (S): -1.279 -0.380 ----- -1.038 -2.757 0.001 RESID 23 (F): 0.611 -0.600 ----- -1.435 -0.259 -0.286 RESID 24 (E): -1.357 0.205 ----- -2.224 -2.943 0.399 RESID 25 (V): 4.766 0.137 ----- -3.285 -3.781 1.173 RESID 26 (S): -1.852 0.233 ----- -3.109 -1.209 0.402 RESID 27 (V): -12.193 0.863 ----- -4.661 0.472 0.482 RESID 28 (S): -4.575 0.391 ----- -4.003 -2.277 -0.162 RESID 29 (I): 5.207 0.464 ----- -2.516 -2.214 0.900 RESID 30 (G): -0.053 ----- ----- -3.106 ----- 0.314 RESID 31 (G): 3.569 ----- ----- -1.052 ----- 1.728 RESID 32 (A): 1.120 -0.271 ----- -1.369 -1.443 -0.161 RESID 33 (D): 0.857 -1.291 ----- -3.096 -2.831 -0.030 RESID 34 (K): -3.044 -0.398 ----- 0.147 -1.160 -0.448 RESID 35 (G): -2.488 ----- ----- -2.030 ----- 0.290 RESID 36 (G): 2.920 ----- ----- -3.715 ----- -0.049 RESID 37 (P): ----- -0.149 ----- -2.143 -3.304 ----- RESID 38 (A): 1.718 -0.291 ----- -3.203 -2.859 -0.853 RESID 39 (K): -4.462 -0.282 ----- -1.169 -1.208 -0.461 RESID 40 (L): -3.486 0.067 ----- -2.873 -1.006 -0.667 RESID 41 (Y): 0.430 0.142 ----- -3.375 -2.970 -0.172 RESID 42 (N): -1.013 -0.046 ----- -3.340 -4.127 -0.542 RESID 43 (D): -1.829 -0.404 ----- -2.783 -3.032 -0.218 RESID 44 (K): 0.064 -0.021 ----- -3.457 -2.068 -0.525 RESID 45 (G): -0.178 ----- ----- -2.465 ----- -0.188 RESID 46 (E): 0.360 -0.463 ----- -2.333 -4.987 0.113 RESID 47 (Y): 4.420 0.211 ----- -2.314 -3.114 0.184 RESID 48 (I): 8.474 -0.144 ----- -2.239 -2.228 -0.044 RESID 49 (G): -2.822 ----- ----- -3.481 ----- -2.511 RESID 50 (D): 0.917 0.028 ----- -2.864 -4.414 -0.369 RESID 51 (S): 0.478 -0.759 ----- -2.270 -4.196 0.180 RESID 52 (Y): 5.560 0.009 ----- -2.503 -0.429 -0.043 RESID 53 (S): 7.465 0.203 ----- -4.368 -3.207 -0.598 RESID 54 (A): -2.245 -0.240 ----- -2.403 0.735 -0.474 RESID 55 (Q): -6.405 0.392 ----- -3.350 -3.483 -0.530 RESID 56 (I): -1.450 0.079 ----- -3.341 -1.647 0.607 RESID 57 (R): 2.003 -0.065 ----- -3.165 -2.329 0.216 RESID 58 (T): 0.564 -0.124 ----- -2.846 -3.727 -0.448 RESID 59 (A): 1.644 0.002 ----- -1.617 -2.005 -0.002 RESID 60 (T): -2.751 0.671 ----- -4.678 -1.236 -0.038 RESID 61 (M): 3.975 -0.305 ----- -1.445 -5.378 -0.309 RESID 62 (S): 2.553 0.172 ----- -3.347 -1.624 -0.340 RESID 63 (C): 1.568 -0.111 ----- -3.147 -3.816 -0.341 RESID 64 (C): 4.247 0.204 ----- -3.408 -1.646 0.455 RESID 65 (T): -2.773 0.452 ----- -1.538 -1.881 0.187 RESID 66 (N): -3.060 0.081 ----- -2.457 -3.341 1.023 RESID 67 (G): -4.343 ----- ----- -1.676 ----- -0.341 RESID 69 (A): -0.388 -0.508 ----- -1.903 -4.736 -0.091 RESID 70 (F): -3.682 0.009 ----- -5.031 -4.255 -0.514 RESID 71 (F): -3.242 -0.405 ----- -1.220 -3.574 -0.620 RESID 72 (M): -1.597 0.141 ----- -2.198 0.014 -0.459 RESID 73 (T): -4.374 -0.041 ----- -3.549 -2.172 0.496 RESID 74 (C): -3.191 -0.117 ----- -3.315 -1.765 -0.058 RESID 75 (A): 3.955 -0.546 ----- -2.180 -4.641 0.647 RESID 76 (G): 2.002 ----- ----- -3.329 ----- 0.503 RESID 77 (S): 1.748 0.152 ----- -3.508 -4.003 0.720 RESID 78 (V): 4.623 -0.673 ----- -1.108 -3.051 0.203 RESID 79 (S): -2.972 0.785 ----- -4.064 -1.964 -0.299 RESID 80 (S): 0.488 -0.478 ----- -1.539 -1.965 -0.112 RESID 81 (I): 0.039 -0.106 ----- -1.979 -3.358 -0.332 RESID 82 (S): 0.821 -0.310 ----- -1.007 -2.784 0.554 RESID 83 (E): -1.203 -0.233 ----- -2.531 -2.390 -0.208 RESID 84 (A): -1.252 -0.495 ----- -3.120 -2.398 0.109 RESID 85 (G): 1.025 ----- ----- -2.236 ----- -0.160 RESID 86 (K): 0.210 0.053 ----- -4.007 -4.220 -0.132 RESID 87 (R): 5.329 0.441 ----- -2.854 -1.776 1.605 RESID 88 (L): 3.704 -0.424 ----- -5.136 -4.634 -0.171 RESID 89 (H): -0.439 0.077 ----- -2.990 -3.942 0.587 RESID 90 (I): -2.514 0.423 ----- -4.929 -0.653 0.929 RESID 91 (T): -0.123 0.466 ----- -3.064 -1.749 0.246 RESID 92 (V): 5.348 0.180 ----- -2.855 -0.808 0.074 RESID 93 (I): 0.862 -0.365 ----- -1.623 -2.848 0.741 RESID 94 (G): 2.295 ----- ----- -2.955 ----- 0.010 RESID 95 (Y): 0.311 -0.179 ----- -2.236 -2.195 0.347 RESID 96 (I): -4.727 -0.304 ----- -1.451 -4.085 -0.936 RESID 97 (D): 0.861 -0.012 ----- -2.115 -3.317 1.125 RESID 98 (D): 0.140 0.502 ----- ----- -4.295 -0.356 RESID 99 (K): 3.049 -0.152 ----- -2.652 -4.662 0.193 RESID 100 (E): 3.462 -0.398 ----- -1.977 -3.367 0.030 RESID 101 (V): -0.812 0.021 ----- -3.002 -2.160 0.293 RESID 102 (N): -1.848 -0.151 ----- -2.679 -2.770 -0.116 RESID 103 (R): 0.090 -0.243 ----- -2.397 -0.452 -0.171 RESID 104 (L): 9.039 -0.548 ----- -2.070 -1.994 0.349 RESID 105 (E): 9.331 0.117 ----- -2.516 -2.852 0.079 RESID 106 (K): 5.486 -0.140 ----- -3.611 -1.749 0.175 RESID 107 (E): 2.180 0.070 ----- -3.548 -2.095 -0.228 RESID 108 (Y): 1.997 -0.165 ----- -2.345 -3.600 0.124 RESID 109 (I): 2.437 0.709 ----- -3.655 -4.136 0.065 RESID 110 (T): 2.384 -0.034 ----- -2.276 -3.233 0.878 RESID 111 (D): -2.201 -0.026 ----- -3.678 -1.229 0.667 RESID 112 (G): 3.896 ----- ----- -1.973 ----- -0.319 RESID 113 (N): -0.486 0.044 ----- -3.206 -1.516 0.182 RESID 114 (T): 4.380 0.020 ----- -0.510 -2.276 0.149 RESID 115 (L): 3.980 0.111 ----- -3.066 -1.420 0.517 RESID 116 (I): 2.960 -0.139 ----- -1.817 -4.596 0.529 RESID 117 (E): 5.230 0.141 ----- -3.109 -2.011 -0.053 RESID 118 (T): -0.911 0.695 ----- -3.510 -0.871 0.280 RESID 119 (F): 1.100 -0.008 ----- -3.350 -1.930 0.403 RESID 120 (S): -1.749 -0.126 ----- -2.305 -3.554 0.008 RESID 121 (V): 0.199 -0.294 ----- -1.376 -1.706 -0.062 RESID 122 (S): 0.383 0.208 ----- -2.963 -1.103 -0.442 RESID 123 (T): 3.194 -0.617 ----- -1.420 -5.027 0.655 RESID 124 (K): -1.840 -0.150 ----- -3.408 -2.858 -0.235 RESID 125 (E): -2.124 -0.598 ----- -2.339 -2.756 -0.407 DATA CS_STAT_INFO N RMS: 3.507 ppm Count: 121 Average Difference: -0.762 +/- 3.437 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 109 Average Difference: 0.057 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.817 ppm Count: 122 Average Difference: 2.642 +/- 0.983 ppm DATA CS_STAT_INFO CB RMS: 2.994 ppm Count: 110 Average Difference: 2.682 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 121 Average Difference: -0.085 +/- 0.549 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.877 -1.179 RESID 2 (A): CB 16.688 16.688 19.429 -2.741 RESID 3 (S): N 113.663 113.663 115.185 -1.522 RESID 3 (S): HA 4.296 4.296 4.368 -0.072 RESID 3 (S): CA 55.573 55.573 57.945 -2.372 RESID 3 (S): CB 60.888 60.888 63.563 -2.675 RESID 3 (S): H 8.301 8.301 8.317 -0.016 RESID 4 (D): N 121.532 121.532 123.337 -1.805 RESID 4 (D): HA 4.394 4.394 4.541 -0.147 RESID 4 (D): CA 51.748 51.748 54.326 -2.578 RESID 4 (D): CB 38.614 38.614 39.408 -0.794 RESID 4 (D): H 7.874 7.874 8.101 -0.227 RESID 5 (F): N 119.126 119.126 122.283 -3.157 RESID 5 (F): HA 4.535 4.535 4.828 -0.293 RESID 5 (F): CA 54.589 54.589 57.796 -3.207 RESID 5 (F): CB 37.079 37.079 41.007 -3.928 RESID 5 (F): H 7.832 7.832 7.684 0.148 RESID 6 (Q): N 122.092 122.092 124.152 -2.060 RESID 6 (Q): HA 4.417 4.417 4.713 -0.296 RESID 6 (Q): CA 53.128 53.128 55.708 -2.580 RESID 6 (Q): CB 27.477 27.477 32.310 -4.833 RESID 6 (Q): H 8.447 8.447 8.723 -0.276 RESID 7 (T): N 114.717 114.717 112.973 1.744 RESID 7 (T): HA 5.035 5.035 4.607 0.428 RESID 7 (T): CA 57.906 57.906 60.166 -2.260 RESID 7 (T): CB 68.370 68.370 71.757 -3.386 RESID 7 (T): H 8.145 8.145 8.074 0.071 RESID 8 (G): N 111.628 111.628 108.920 2.708 RESID 8 (G): CA 43.774 43.774 46.023 -2.249 RESID 8 (G): H 9.234 9.234 8.495 0.739 RESID 9 (I): N 119.585 119.585 123.403 -3.818 RESID 9 (I): HA 3.934 3.934 4.466 -0.532 RESID 9 (I): CA 58.907 58.907 59.842 -0.935 RESID 9 (I): CB 35.738 35.738 38.779 -3.041 RESID 9 (I): H 8.603 8.603 7.699 0.904 RESID 10 (H): N 133.616 133.616 126.180 7.436 RESID 10 (H): HA 5.185 5.185 5.051 0.134 RESID 10 (H): CA 53.587 53.587 56.969 -3.382 RESID 10 (H): CB 30.817 30.817 31.012 -0.195 RESID 10 (H): H 8.599 8.599 8.924 -0.325 RESID 11 (K): N 122.949 122.949 120.603 2.346 RESID 11 (K): HA 5.236 5.236 5.032 0.204 RESID 11 (K): CA 52.748 52.748 54.788 -2.040 RESID 11 (K): CB 35.137 35.137 36.553 -1.416 RESID 11 (K): H 8.775 8.775 9.043 -0.268 RESID 12 (I): N 125.260 125.260 120.133 5.127 RESID 12 (I): HA 5.273 5.273 5.163 0.110 RESID 12 (I): CA 55.780 55.780 58.640 -2.860 RESID 12 (I): CB 38.767 38.767 42.661 -3.894 RESID 12 (I): H 8.578 8.578 9.008 -0.430 RESID 13 (V): N 126.515 126.515 123.549 2.966 RESID 13 (V): HA 4.795 4.795 4.784 0.011 RESID 13 (V): CA 58.115 58.115 60.984 -2.869 RESID 13 (V): CB 32.948 32.948 34.575 -1.627 RESID 13 (V): H 9.052 9.052 8.787 0.265 RESID 14 (I): N 125.803 125.803 126.829 -1.026 RESID 14 (I): HA 5.008 5.008 5.023 -0.015 RESID 14 (I): CA 57.539 57.539 60.033 -2.494 RESID 14 (I): CB 38.656 38.656 41.185 -2.530 RESID 14 (I): H 8.974 8.974 8.603 0.371 RESID 15 (Q): N 125.773 125.773 125.252 0.521 RESID 15 (Q): HA 5.433 5.433 5.521 -0.088 RESID 15 (Q): CA 51.002 51.002 53.870 -2.868 RESID 15 (Q): CB 29.637 29.637 33.006 -3.369 RESID 15 (Q): H 9.244 9.244 8.977 0.267 RESID 16 (Q): N 119.832 119.832 118.075 1.757 RESID 16 (Q): HA 5.741 5.741 5.386 0.355 RESID 16 (Q): CA 50.572 50.572 54.444 -3.872 RESID 16 (Q): CB 30.039 30.039 33.275 -3.236 RESID 16 (Q): H 8.964 8.964 8.649 0.315 RESID 17 (S): N 115.201 115.201 117.076 -1.875 RESID 17 (S): HA 4.526 4.526 4.903 -0.377 RESID 17 (S): CA 54.831 54.831 57.557 -2.726 RESID 17 (S): CB 62.930 62.930 65.956 -3.026 RESID 17 (S): H 8.770 8.770 8.538 0.232 RESID 18 (G): N 109.321 109.321 110.898 -1.577 RESID 18 (G): CA 41.737 41.737 45.080 -3.343 RESID 18 (G): H 8.798 8.798 8.461 0.337 RESID 19 (D): N 128.121 128.121 124.402 3.719 RESID 19 (D): HA 5.071 5.071 4.903 0.168 RESID 19 (D): CA 51.251 51.251 54.148 -2.897 RESID 19 (D): CB 37.872 37.872 40.246 -2.374 RESID 19 (D): H 9.708 9.708 8.481 1.227 RESID 20 (T): N 111.610 111.610 111.692 -0.082 RESID 20 (T): HA 3.615 3.615 4.262 -0.647 RESID 20 (T): CA 63.331 63.331 62.762 0.569 RESID 20 (T): CB 64.873 64.873 67.823 -2.950 RESID 20 (T): H 8.136 8.136 8.014 0.122 RESID 21 (D): N 118.304 118.304 119.588 -1.284 RESID 21 (D): HA 4.639 4.639 4.906 -0.267 RESID 21 (D): CA 52.945 52.945 54.145 -1.200 RESID 21 (D): CB 37.785 37.785 42.090 -4.305 RESID 21 (D): H 8.566 8.566 7.944 0.622 RESID 22 (S): N 114.253 114.253 115.389 -1.136 RESID 22 (S): HA 4.384 4.384 4.661 -0.277 RESID 22 (S): CA 57.170 57.170 58.579 -1.409 RESID 22 (S): CB 61.441 61.441 64.609 -3.168 RESID 22 (S): H 8.076 8.076 8.164 -0.088 RESID 23 (F): N 119.853 119.853 120.059 -0.206 RESID 23 (F): HA 5.010 5.010 4.949 0.061 RESID 23 (F): CA 53.272 53.272 56.847 -3.575 RESID 23 (F): CB 42.021 42.021 42.951 -0.930 RESID 23 (F): H 7.611 7.611 7.871 -0.260 RESID 24 (E): N 119.255 119.255 126.289 -7.034 RESID 24 (E): HA 4.571 4.571 4.469 0.102 RESID 24 (E): CA 52.642 52.642 55.414 -2.772 RESID 24 (E): CB 28.881 28.881 28.436 0.445 RESID 24 (E): H 8.958 8.958 8.807 0.151 RESID 25 (V): N 130.637 130.637 124.296 6.341 RESID 25 (V): HA 4.859 4.859 4.401 0.458 RESID 25 (V): CA 58.548 58.548 61.606 -3.058 RESID 25 (V): CB 30.439 30.439 32.361 -1.922 RESID 25 (V): H 9.678 9.678 7.566 2.112 RESID 26 (S): N 122.555 122.555 125.112 -2.557 RESID 26 (S): HA 5.289 5.289 4.583 0.706 RESID 26 (S): CA 54.088 54.088 58.453 -4.365 RESID 26 (S): CB 62.476 62.476 64.189 -1.713 RESID 26 (S): H 8.883 8.883 8.546 0.337 RESID 27 (V): N 113.682 113.682 122.787 -9.105 RESID 27 (V): HA 5.269 5.269 4.374 0.895 RESID 27 (V): CA 56.005 56.005 60.477 -4.473 RESID 27 (V): CB 34.158 34.158 34.505 -0.347 RESID 27 (V): H 8.493 8.493 8.840 -0.347 RESID 28 (S): N 116.852 116.852 116.882 -0.030 RESID 28 (S): HA 5.410 5.410 5.076 0.334 RESID 28 (S): CA 54.633 54.633 57.063 -2.430 RESID 28 (S): CB 62.095 62.095 64.637 -2.542 RESID 28 (S): H 8.709 8.709 8.932 -0.223 RESID 29 (I): N 128.765 128.765 126.324 2.441 RESID 29 (I): HA 5.224 5.224 4.855 0.369 RESID 29 (I): CA 57.247 57.247 59.799 -2.552 RESID 29 (I): CB 39.144 39.144 40.864 -1.720 RESID 29 (I): H 9.631 9.631 8.913 0.718 RESID 30 (G): N 112.478 112.478 113.096 -0.618 RESID 30 (G): CA 42.140 42.140 44.487 -2.347 RESID 30 (G): H 8.095 8.095 7.869 0.226 RESID 31 (G): N 108.502 108.502 104.691 3.811 RESID 31 (G): CA 43.201 43.201 45.185 -1.984 RESID 31 (G): H 9.755 9.755 7.926 1.829 RESID 32 (A): N 122.020 122.020 120.411 1.609 RESID 32 (A): HA 4.967 4.967 5.373 -0.406 RESID 32 (A): CA 48.540 48.540 50.190 -1.650 RESID 32 (A): CB 21.078 21.078 23.231 -2.153 RESID 32 (A): H 7.338 7.338 7.246 0.092 RESID 33 (D): N 121.217 121.217 119.499 1.718 RESID 33 (D): HA 3.680 3.680 5.081 -1.401 RESID 33 (D): CA 49.520 49.520 52.288 -2.768 RESID 33 (D): CB 40.840 40.840 42.825 -1.985 RESID 33 (D): H 8.945 8.945 8.833 0.112 RESID 34 (K): N 117.693 117.693 122.670 -4.977 RESID 34 (K): HA 4.017 4.017 4.145 -0.128 RESID 34 (K): CA 56.700 56.700 57.007 -0.307 RESID 34 (K): CB 29.772 29.772 31.723 -1.951 RESID 34 (K): H 8.200 8.200 9.299 -1.099 RESID 35 (G): N 106.697 106.697 103.074 3.623 RESID 35 (G): CA 42.719 42.719 44.888 -2.169 RESID 35 (G): H 8.653 8.653 8.248 0.405 RESID 36 (G): N 110.824 110.824 107.613 3.211 RESID 36 (G): CA 41.099 41.099 43.873 -2.774 RESID 36 (G): H 7.601 7.601 7.991 -0.390 RESID 37 (P): HA 4.571 4.571 4.789 -0.218 RESID 37 (P): CA 60.012 60.012 62.325 -2.313 RESID 37 (P): CB 29.470 29.470 32.836 -3.366 RESID 38 (A): N 127.841 127.841 124.426 3.415 RESID 38 (A): HA 4.127 4.127 4.733 -0.606 RESID 38 (A): CA 48.117 48.117 50.103 -1.986 RESID 38 (A): CB 16.655 16.655 21.602 -4.947 RESID 38 (A): H 7.486 7.486 7.869 -0.383 RESID 39 (K): N 121.148 121.148 125.357 -4.209 RESID 39 (K): HA 4.115 4.115 4.361 -0.246 RESID 39 (K): CA 55.674 55.674 56.759 -1.085 RESID 39 (K): CB 31.223 31.223 31.920 -0.697 RESID 39 (K): H 8.042 8.042 8.639 -0.597 RESID 40 (L): N 118.817 118.817 125.138 -6.321 RESID 40 (L): HA 5.122 5.122 4.764 0.358 RESID 40 (L): CA 50.156 50.156 54.588 -4.432 RESID 40 (L): CB 42.172 42.172 43.869 -1.697 RESID 40 (L): H 7.901 7.901 8.830 -0.929 RESID 41 (Y): N 117.843 117.843 118.041 -0.198 RESID 41 (Y): HA 5.303 5.303 5.167 0.136 RESID 41 (Y): CA 53.394 53.394 56.573 -3.179 RESID 41 (Y): CB 39.419 39.419 41.462 -2.043 RESID 41 (Y): H 9.109 9.109 9.383 -0.274 RESID 42 (N): N 117.689 117.689 119.988 -2.299 RESID 42 (N): HA 4.984 4.984 4.853 0.131 RESID 42 (N): CA 48.001 48.001 52.185 -4.184 RESID 42 (N): CB 36.514 36.514 40.108 -3.594 RESID 42 (N): H 8.239 8.239 8.731 -0.492 RESID 43 (D): N 116.760 116.760 118.059 -1.299 RESID 43 (D): HA 4.170 4.170 4.483 -0.313 RESID 43 (D): CA 53.123 53.123 55.675 -2.552 RESID 43 (D): CB 37.355 37.355 39.791 -2.436 RESID 43 (D): H 8.650 8.650 8.795 -0.145 RESID 44 (K): N 118.108 118.108 118.522 -0.414 RESID 44 (K): HA 4.359 4.359 4.451 -0.092 RESID 44 (K): CA 52.676 52.676 55.666 -2.990 RESID 44 (K): CB 30.170 30.170 32.779 -2.609 RESID 44 (K): H 7.505 7.505 7.941 -0.436 RESID 45 (G): N 108.163 108.163 108.869 -0.706 RESID 45 (G): CA 42.988 42.988 45.857 -2.869 RESID 45 (G): H 8.117 8.117 7.935 0.182 RESID 46 (E): N 120.173 120.173 118.912 1.261 RESID 46 (E): HA 4.345 4.345 4.755 -0.410 RESID 46 (E): CA 52.409 52.409 54.763 -2.353 RESID 46 (E): CB 27.408 27.408 31.835 -4.427 RESID 46 (E): H 7.884 7.884 7.936 -0.052 RESID 47 (Y): N 123.803 123.803 120.059 3.744 RESID 47 (Y): HA 4.351 4.351 4.311 0.040 RESID 47 (Y): CA 54.317 54.317 57.650 -3.333 RESID 47 (Y): CB 35.858 35.858 38.965 -3.107 RESID 47 (Y): H 8.710 8.710 8.308 0.402 RESID 48 (I): N 123.458 123.458 115.215 8.243 RESID 48 (I): HA 4.173 4.173 4.269 -0.096 RESID 48 (I): CA 58.314 58.314 60.754 -2.440 RESID 48 (I): CB 36.129 36.129 39.268 -3.139 RESID 48 (I): H 8.416 8.416 8.191 0.225 RESID 49 (G): N 107.257 107.257 109.862 -2.605 RESID 49 (G): CA 41.367 41.367 45.599 -4.232 RESID 49 (G): H 5.472 5.472 7.629 -2.157 RESID 50 (D): N 116.887 116.887 116.015 0.872 RESID 50 (D): HA 5.043 5.043 5.075 -0.032 RESID 50 (D): CA 50.588 50.588 54.072 -3.484 RESID 50 (D): CB 37.448 37.448 42.202 -4.753 RESID 50 (D): H 8.234 8.234 8.587 -0.353 RESID 51 (S): N 112.664 112.664 112.960 -0.296 RESID 51 (S): HA 4.439 4.439 4.868 -0.429 RESID 51 (S): CA 55.489 55.489 57.824 -2.335 RESID 51 (S): CB 61.559 61.559 64.144 -2.585 RESID 51 (S): H 7.689 7.689 7.473 0.216 RESID 52 (Y): N 122.672 122.672 121.051 1.621 RESID 52 (Y): HA 4.732 4.732 4.803 -0.071 RESID 52 (Y): CA 55.168 55.168 57.675 -2.507 RESID 52 (Y): CB 38.599 38.599 38.486 0.113 RESID 52 (Y): H 8.231 8.231 8.287 -0.056 RESID 53 (S): N 123.803 123.803 116.727 7.076 RESID 53 (S): HA 5.429 5.429 5.332 0.097 RESID 53 (S): CA 53.508 53.508 57.063 -3.555 RESID 53 (S): CB 61.674 61.674 66.215 -4.541 RESID 53 (S): H 8.008 8.008 8.681 -0.673 RESID 54 (A): N 125.516 125.516 122.226 3.290 RESID 54 (A): HA 4.289 4.289 4.657 -0.368 RESID 54 (A): CA 49.097 49.097 52.017 -2.920 RESID 54 (A): CB 20.259 20.259 21.945 -1.686 RESID 54 (A): H 8.089 8.089 8.596 -0.507 RESID 55 (Q): N 118.838 118.838 121.296 -2.458 RESID 55 (Q): HA 4.975 4.975 5.243 -0.268 RESID 55 (Q): CA 52.306 52.306 53.698 -1.392 RESID 55 (Q): CB 26.138 26.138 31.910 -5.772 RESID 55 (Q): H 8.100 8.100 8.606 -0.506 RESID 56 (I): N 124.748 124.748 127.413 -2.665 RESID 56 (I): HA 4.246 4.246 4.233 0.013 RESID 56 (I): CA 57.529 57.529 60.112 -2.583 RESID 56 (I): CB 34.915 34.915 35.396 -0.481 RESID 56 (I): H 8.910 8.910 8.738 0.172 RESID 57 (R): N 127.183 127.183 124.371 2.812 RESID 57 (R): HA 4.777 4.777 4.675 0.102 RESID 57 (R): CA 52.455 52.455 54.219 -1.764 RESID 57 (R): CB 28.839 28.839 30.373 -1.534 RESID 57 (R): H 8.979 8.979 7.900 1.079 RESID 58 (T): N 109.995 109.995 111.026 -1.031 RESID 58 (T): HA 4.529 4.529 4.686 -0.157 RESID 58 (T): CA 57.124 57.124 60.062 -2.938 RESID 58 (T): CB 68.143 68.143 70.392 -2.249 RESID 58 (T): H 7.150 7.150 7.369 -0.219 RESID 59 (A): N 123.143 123.143 122.250 0.893 RESID 59 (A): HA 4.167 4.167 4.213 -0.046 RESID 59 (A): CA 52.603 52.603 54.002 -1.399 RESID 59 (A): CB 16.910 16.910 19.445 -2.535 RESID 59 (A): H 8.531 8.531 8.497 0.034 RESID 60 (T): N 105.988 105.988 108.135 -2.147 RESID 60 (T): HA 5.471 5.471 4.792 0.679 RESID 60 (T): CA 56.904 56.904 61.023 -4.119 RESID 60 (T): CB 69.111 69.111 70.720 -1.609 RESID 60 (T): H 7.521 7.521 7.606 -0.085 RESID 61 (M): N 124.706 124.706 123.914 0.792 RESID 61 (M): HA 4.641 4.641 4.974 -0.333 RESID 61 (M): CA 52.883 52.883 53.910 -1.027 RESID 61 (M): CB 32.345 32.345 36.793 -4.448 RESID 61 (M): H 8.758 8.758 9.339 -0.581 RESID 62 (S): N 117.004 117.004 114.753 2.251 RESID 62 (S): HA 5.551 5.551 5.282 0.269 RESID 62 (S): CA 54.255 54.255 57.502 -3.247 RESID 62 (S): CB 64.130 64.130 66.319 -2.189 RESID 62 (S): H 8.164 8.164 8.528 -0.364 RESID 63 (C): N 120.270 120.270 117.280 2.990 RESID 63 (C): HA 5.075 5.075 5.410 -0.335 RESID 63 (C): CA 54.676 54.676 57.333 -2.656 RESID 63 (C): CB 28.679 28.679 32.072 -3.393 RESID 63 (C): H 8.537 8.537 8.597 -0.060 RESID 64 (C): N 120.868 120.868 117.978 2.890 RESID 64 (C): HA 5.918 5.918 5.411 0.507 RESID 64 (C): CA 53.204 53.204 56.307 -3.103 RESID 64 (C): CB 30.216 30.216 31.384 -1.168 RESID 64 (C): H 9.307 9.307 9.195 0.112 RESID 65 (T): N 109.830 109.830 113.475 -3.645 RESID 65 (T): HA 5.426 5.426 5.064 0.362 RESID 65 (T): CA 58.465 58.465 59.470 -1.005 RESID 65 (T): CB 69.665 69.665 70.749 -1.084 RESID 65 (T): H 8.447 8.447 7.952 0.494 RESID 66 (N): N 114.459 114.459 119.327 -4.868 RESID 66 (N): HA 4.656 4.656 4.505 0.151 RESID 66 (N): CA 49.879 49.879 52.725 -2.846 RESID 66 (N): CB 36.267 36.267 38.877 -2.610 RESID 66 (N): H 9.300 9.300 8.097 1.203 RESID 67 (G): N 103.647 103.647 107.194 -3.547 RESID 67 (G): CA 43.796 43.796 45.071 -1.275 RESID 67 (G): H 8.237 8.237 8.682 -0.445 RESID 69 (A): N 121.911 121.911 124.351 -2.440 RESID 69 (A): HA 4.244 4.244 4.638 -0.394 RESID 69 (A): CA 49.758 49.758 51.665 -1.907 RESID 69 (A): CB 17.376 17.376 21.003 -3.627 RESID 69 (A): H 7.677 7.677 7.744 -0.067 RESID 70 (F): N 114.118 114.118 117.800 -3.682 RESID 70 (F): HA 4.965 4.965 4.801 0.164 RESID 70 (F): CA 53.129 53.129 59.066 -5.938 RESID 70 (F): CB 37.917 37.917 42.911 -4.994 RESID 70 (F): H 8.549 8.549 8.814 -0.265 RESID 71 (F): N 110.252 110.252 113.241 -2.989 RESID 71 (F): HA 4.247 4.247 4.535 -0.288 RESID 71 (F): CA 54.475 54.475 55.696 -1.221 RESID 71 (F): CB 38.123 38.123 41.531 -3.408 RESID 71 (F): H 6.617 6.617 7.224 -0.607 RESID 72 (M): N 118.637 118.637 118.744 -0.107 RESID 72 (M): HA 4.800 4.800 4.651 0.149 RESID 72 (M): CA 53.108 53.108 54.939 -1.831 RESID 72 (M): CB 35.826 35.826 36.586 -0.760 RESID 72 (M): H 8.162 8.162 8.523 -0.361 RESID 73 (T): N 117.278 117.278 116.350 0.928 RESID 73 (T): HA 5.018 5.018 5.045 -0.027 RESID 73 (T): CA 58.316 58.316 60.895 -2.579 RESID 73 (T): CB 69.118 69.118 71.450 -2.332 RESID 73 (T): H 9.220 9.220 8.596 0.624 RESID 74 (C): N 124.101 124.101 127.618 -3.517 RESID 74 (C): HA 5.076 5.076 5.377 -0.301 RESID 74 (C): CA 54.219 54.219 56.655 -2.436 RESID 74 (C): CB 27.012 27.012 28.196 -1.184 RESID 74 (C): H 8.958 8.958 8.440 0.518 RESID 75 (A): N 132.901 132.901 126.101 6.800 RESID 75 (A): HA 4.975 4.975 4.565 0.410 RESID 75 (A): CA 47.826 47.826 52.047 -4.221 RESID 75 (A): CB 18.111 18.111 20.013 -1.902 RESID 75 (A): H 8.834 8.834 7.995 0.839 RESID 76 (G): N 110.691 110.691 107.609 3.082 RESID 76 (G): CA 41.784 41.784 44.779 -2.995 RESID 76 (G): H 8.265 8.265 7.948 0.317 RESID 77 (S): N 115.145 115.145 113.636 1.509 RESID 77 (S): HA 4.980 4.980 5.253 -0.273 RESID 77 (S): CA 54.022 54.022 56.669 -2.647 RESID 77 (S): CB 62.987 62.987 67.007 -4.020 RESID 77 (S): H 8.723 8.723 9.028 -0.305 RESID 78 (V): N 124.775 124.775 120.217 4.558 RESID 78 (V): HA 4.634 4.634 4.356 0.278 RESID 78 (V): CA 58.437 58.437 61.224 -2.787 RESID 78 (V): CB 32.177 32.177 35.282 -3.105 RESID 78 (V): H 8.963 8.963 8.336 0.627 RESID 79 (S): N 118.951 118.951 120.700 -1.749 RESID 79 (S): HA 5.619 5.619 5.272 0.347 RESID 79 (S): CA 53.011 53.011 56.667 -3.656 RESID 79 (S): CB 64.197 64.197 66.786 -2.589 RESID 79 (S): H 8.661 8.661 8.227 0.434 RESID 80 (S): N 114.750 114.750 114.527 0.223 RESID 80 (S): HA 4.439 4.439 4.889 -0.450 RESID 80 (S): CA 56.198 56.198 56.972 -0.774 RESID 80 (S): CB 63.490 63.490 66.153 -2.663 RESID 80 (S): H 8.563 8.563 8.705 -0.142 RESID 81 (I): N 120.003 120.003 115.775 4.228 RESID 81 (I): HA 4.576 4.576 4.359 0.217 RESID 81 (I): CA 57.951 57.951 60.585 -2.634 RESID 81 (I): CB 36.011 36.011 38.957 -2.946 RESID 81 (I): H 8.366 8.366 8.092 0.274 RESID 82 (S): N 119.139 119.139 118.322 0.817 RESID 82 (S): HA 4.158 4.158 4.416 -0.258 RESID 82 (S): CA 56.910 56.910 58.662 -1.752 RESID 82 (S): CB 62.055 62.055 63.772 -1.717 RESID 82 (S): H 8.204 8.204 7.978 0.226 RESID 83 (E): N 118.350 118.350 119.511 -1.161 RESID 83 (E): HA 4.133 4.133 4.236 -0.103 RESID 83 (E): CA 53.267 53.267 56.357 -3.090 RESID 83 (E): CB 27.763 27.763 30.222 -2.459 RESID 83 (E): H 8.381 8.381 8.429 -0.048 RESID 84 (A): N 121.665 121.665 122.571 -0.906 RESID 84 (A): HA 3.542 3.542 4.147 -0.605 RESID 84 (A): CA 50.621 50.621 53.707 -3.086 RESID 84 (A): CB 16.540 16.540 18.906 -2.366 RESID 84 (A): H 8.482 8.482 8.200 0.282 RESID 85 (G): N 108.356 108.356 108.277 0.079 RESID 85 (G): CA 42.955 42.955 45.413 -2.458 RESID 85 (G): H 8.078 8.078 8.619 -0.541 RESID 86 (K): N 121.491 121.491 121.655 -0.164 RESID 86 (K): HA 4.638 4.638 4.550 0.088 RESID 86 (K): CA 51.073 51.073 56.099 -5.026 RESID 86 (K): CB 29.750 29.750 32.580 -2.830 RESID 86 (K): H 8.225 8.225 7.934 0.291 RESID 87 (R): N 121.874 121.874 121.745 0.129 RESID 87 (R): HA 5.673 5.673 5.505 0.168 RESID 87 (R): CA 52.139 52.139 54.598 -2.459 RESID 87 (R): CB 32.163 32.163 34.170 -2.007 RESID 87 (R): H 9.979 9.979 8.326 1.653 RESID 88 (L): N 125.264 125.264 120.497 4.767 RESID 88 (L): HA 4.562 4.562 4.584 -0.022 RESID 88 (L): CA 50.284 50.284 54.967 -4.683 RESID 88 (L): CB 42.309 42.309 44.682 -2.373 RESID 88 (L): H 8.756 8.756 8.366 0.390 RESID 89 (H): N 125.453 125.453 125.805 -0.352 RESID 89 (H): HA 5.188 5.188 5.230 -0.042 RESID 89 (H): CA 51.389 51.389 54.042 -2.654 RESID 89 (H): CB 27.731 27.731 33.282 -5.551 RESID 89 (H): H 8.910 8.910 9.178 -0.268 RESID 90 (I): N 126.486 126.486 127.991 -1.505 RESID 90 (I): HA 5.020 5.020 4.837 0.183 RESID 90 (I): CA 55.642 55.642 59.490 -3.848 RESID 90 (I): CB 38.696 38.696 39.715 -1.019 RESID 90 (I): H 8.689 8.689 8.585 0.104 RESID 91 (T): N 123.200 123.200 124.833 -1.633 RESID 91 (T): HA 5.017 5.017 4.546 0.471 RESID 91 (T): CA 58.555 58.555 62.190 -3.635 RESID 91 (T): CB 68.702 68.702 69.712 -1.010 RESID 91 (T): H 8.636 8.636 8.937 -0.301 RESID 92 (V): N 127.071 127.071 124.001 3.070 RESID 92 (V): HA 5.018 5.018 4.844 0.174 RESID 92 (V): CA 57.969 57.969 60.413 -2.444 RESID 92 (V): CB 31.323 31.323 31.933 -0.610 RESID 92 (V): H 9.162 9.162 8.955 0.207 RESID 93 (I): N 127.095 127.095 126.149 0.946 RESID 93 (I): HA 4.461 4.461 5.053 -0.592 RESID 93 (I): CA 57.972 57.972 59.667 -1.695 RESID 93 (I): CB 38.929 38.929 42.082 -3.153 RESID 93 (I): H 9.313 9.313 8.613 0.700 RESID 94 (G): N 111.893 111.893 109.598 2.295 RESID 94 (G): CA 41.781 41.781 44.010 -2.229 RESID 94 (G): H 8.577 8.577 8.545 0.032 RESID 95 (Y): N 123.099 123.099 118.766 4.333 RESID 95 (Y): HA 5.399 5.399 5.364 0.035 RESID 95 (Y): CA 54.052 54.052 56.601 -2.549 RESID 95 (Y): CB 41.285 41.285 43.792 -2.507 RESID 95 (Y): H 9.640 9.640 8.979 0.661 RESID 96 (I): N 116.705 116.705 121.743 -5.038 RESID 96 (I): HA 4.208 4.208 4.639 -0.431 RESID 96 (I): CA 58.977 58.977 60.762 -1.785 RESID 96 (I): CB 37.245 37.245 38.334 -1.089 RESID 96 (I): H 8.270 8.270 8.939 -0.669 RESID 97 (D): N 130.442 130.442 125.781 4.661 RESID 97 (D): HA 4.165 4.165 4.157 0.008 RESID 97 (D): CA 53.736 53.736 56.512 -2.776 RESID 97 (D): CB 36.870 36.870 38.944 -2.074 RESID 97 (D): H 9.849 9.849 8.853 0.996 RESID 98 (D): N 114.957 114.957 118.136 -3.179 RESID 98 (D): HA 4.694 4.694 4.718 -0.024 RESID 98 (D): CB 36.266 36.266 43.780 -7.514 RESID 98 (D): H 8.355 8.355 8.274 0.081 RESID 99 (K): N 121.680 121.680 119.734 1.946 RESID 99 (K): HA 4.590 4.590 4.735 -0.145 RESID 99 (K): CA 52.354 52.354 55.197 -2.843 RESID 99 (K): CB 30.958 30.958 36.478 -5.520 RESID 99 (K): H 8.049 8.049 7.684 0.365 RESID 100 (E): N 127.574 127.574 122.229 5.345 RESID 100 (E): HA 3.804 3.804 3.973 -0.169 RESID 100 (E): CA 54.562 54.562 56.759 -2.197 RESID 100 (E): CB 26.808 26.808 29.992 -3.184 RESID 100 (E): H 8.839 8.839 8.527 0.312 RESID 101 (V): N 120.606 120.606 116.181 4.425 RESID 101 (V): HA 4.534 4.534 4.474 0.060 RESID 101 (V): CA 58.379 58.379 61.288 -2.909 RESID 101 (V): CB 31.223 31.223 33.061 -1.838 RESID 101 (V): H 8.997 8.997 8.738 0.259 RESID 102 (N): N 118.568 118.568 119.613 -1.045 RESID 102 (N): HA 4.782 4.782 4.873 -0.091 RESID 102 (N): CA 50.154 50.154 53.479 -3.325 RESID 102 (N): CB 38.848 38.848 41.848 -3.000 RESID 102 (N): H 7.598 7.598 7.553 0.045 RESID 103 (R): N 120.366 120.366 120.395 -0.029 RESID 103 (R): HA 5.051 5.051 5.383 -0.332 RESID 103 (R): CA 52.900 52.900 54.941 -2.041 RESID 103 (R): CB 31.710 31.710 32.687 -0.977 RESID 103 (R): H 8.155 8.155 8.369 -0.214 RESID 104 (L): N 128.859 128.859 120.037 8.822 RESID 104 (L): HA 4.553 4.553 5.011 -0.458 RESID 104 (L): CA 51.272 51.272 53.684 -2.412 RESID 104 (L): CB 43.549 43.549 46.164 -2.615 RESID 104 (L): H 9.271 9.271 8.917 0.354 RESID 105 (E): N 125.663 125.663 119.688 5.975 RESID 105 (E): HA 5.179 5.179 4.823 0.356 RESID 105 (E): CA 51.966 51.966 55.420 -3.454 RESID 105 (E): CB 29.358 29.358 32.154 -2.796 RESID 105 (E): H 8.346 8.346 8.477 -0.131 RESID 106 (K): N 123.659 123.659 124.796 -1.137 RESID 106 (K): HA 4.281 4.281 4.421 -0.140 RESID 106 (K): CA 51.118 51.118 54.148 -3.030 RESID 106 (K): CB 34.761 34.761 36.042 -1.281 RESID 106 (K): H 8.526 8.526 8.309 0.217 RESID 107 (E): N 121.917 121.917 119.103 2.814 RESID 107 (E): HA 4.949 4.949 5.048 -0.099 RESID 107 (E): CA 51.404 51.404 53.843 -2.439 RESID 107 (E): CB 29.906 29.906 33.154 -3.248 RESID 107 (E): H 7.773 7.773 7.914 -0.141 RESID 108 (Y): N 124.981 124.981 118.770 6.211 RESID 108 (Y): HA 4.720 4.720 4.782 -0.062 RESID 108 (Y): CA 54.188 54.188 57.431 -3.243 RESID 108 (Y): CB 39.101 39.101 42.342 -3.241 RESID 108 (Y): H 9.031 9.031 8.776 0.255 RESID 109 (I): N 121.680 121.680 121.519 0.161 RESID 109 (I): HA 5.471 5.471 5.215 0.256 RESID 109 (I): CA 56.592 56.592 59.554 -2.962 RESID 109 (I): CB 38.728 38.728 41.618 -2.890 RESID 109 (I): H 8.475 8.475 8.401 0.074 RESID 110 (T): N 117.537 117.537 116.092 1.445 RESID 110 (T): HA 4.521 4.521 4.418 0.103 RESID 110 (T): CA 59.337 59.337 61.274 -1.937 RESID 110 (T): CB 67.143 67.143 70.241 -3.098 RESID 110 (T): H 9.180 9.180 8.618 0.562 RESID 111 (D): N 122.428 122.428 123.372 -0.944 RESID 111 (D): HA 4.721 4.721 4.755 -0.034 RESID 111 (D): CA 50.135 50.135 53.837 -3.702 RESID 111 (D): CB 39.613 39.613 40.925 -1.312 RESID 111 (D): H 9.342 9.342 8.787 0.555 RESID 112 (G): N 110.714 110.714 108.255 2.459 RESID 112 (G): CA 43.084 43.084 44.968 -1.884 RESID 112 (G): H 8.333 8.333 8.610 -0.277 RESID 113 (N): N 119.462 119.462 119.250 0.212 RESID 113 (N): HA 4.926 4.926 4.829 0.097 RESID 113 (N): CA 49.373 49.373 52.965 -3.592 RESID 113 (N): CB 37.377 37.377 38.702 -1.325 RESID 113 (N): H 8.210 8.210 8.125 0.085 RESID 114 (T): N 117.962 117.962 116.137 1.825 RESID 114 (T): HA 4.136 4.136 4.253 -0.117 RESID 114 (T): CA 62.066 62.066 62.710 -0.644 RESID 114 (T): CB 66.489 66.489 68.529 -2.040 RESID 114 (T): H 8.436 8.436 8.400 0.036 RESID 115 (L): N 132.998 132.998 128.683 4.315 RESID 115 (L): HA 4.607 4.607 4.318 0.289 RESID 115 (L): CA 52.335 52.335 55.836 -3.501 RESID 115 (L): CB 41.546 41.546 42.750 -1.204 RESID 115 (L): H 8.789 8.789 8.046 0.743 RESID 116 (I): N 126.586 126.586 123.574 3.012 RESID 116 (I): HA 4.784 4.784 4.843 -0.059 RESID 116 (I): CA 58.270 58.270 60.342 -2.072 RESID 116 (I): CB 37.909 37.909 41.891 -3.982 RESID 116 (I): H 8.637 8.637 8.152 0.485 RESID 117 (E): N 127.084 127.084 125.531 1.553 RESID 117 (E): HA 4.830 4.830 4.912 -0.082 RESID 117 (E): CA 51.847 51.847 54.895 -3.048 RESID 117 (E): CB 32.299 32.299 34.957 -2.658 RESID 117 (E): H 8.933 8.933 8.968 -0.035 RESID 118 (T): N 110.826 110.826 111.520 -0.694 RESID 118 (T): HA 5.190 5.190 5.162 0.028 RESID 118 (T): CA 57.036 57.036 60.546 -3.510 RESID 118 (T): CB 69.888 69.888 71.309 -1.421 RESID 118 (T): H 8.664 8.664 8.410 0.254 RESID 119 (F): N 115.915 115.915 119.636 -3.721 RESID 119 (F): HA 4.999 4.999 5.033 -0.034 RESID 119 (F): CA 53.804 53.804 56.604 -2.800 RESID 119 (F): CB 39.787 39.787 41.839 -2.052 RESID 119 (F): H 8.087 8.087 8.699 -0.612 RESID 120 (S): N 114.953 114.953 115.139 -0.186 RESID 120 (S): HA 5.383 5.383 5.021 0.362 RESID 120 (S): CA 55.192 55.192 57.624 -2.432 RESID 120 (S): CB 62.113 62.113 65.789 -3.676 RESID 120 (S): H 8.627 8.627 8.629 -0.002 RESID 121 (V): N 124.122 124.122 125.753 -1.631 RESID 121 (V): HA 4.349 4.349 4.500 -0.151 RESID 121 (V): CA 59.005 59.005 60.264 -1.259 RESID 121 (V): CB 34.127 34.127 33.116 1.011 RESID 121 (V): H 8.866 8.866 8.578 0.288 RESID 122 (S): N 119.703 119.703 123.054 -3.351 RESID 122 (S): HA 5.598 5.598 5.057 0.541 RESID 122 (S): CA 53.065 53.065 58.879 -5.814 RESID 122 (S): CB 63.442 63.442 64.265 -0.823 RESID 122 (S): H 8.334 8.334 8.591 -0.257 RESID 123 (T): N 113.276 113.276 106.969 6.307 RESID 123 (T): HA 4.093 4.093 4.663 -0.570 RESID 123 (T): CA 60.143 60.143 61.483 -1.340 RESID 123 (T): CB 64.437 64.437 69.882 -5.446 RESID 123 (T): H 8.898 8.898 8.447 0.451 RESID 124 (K): N 119.191 119.191 120.623 -1.432 RESID 124 (K): HA 4.324 4.324 4.665 -0.341 RESID 124 (K): CA 53.486 53.486 56.513 -3.027 RESID 124 (K): CB 32.376 32.376 35.305 -2.929 RESID 124 (K): H 7.569 7.569 8.080 -0.511 RESID 125 (E): N 124.243 124.243 125.361 -1.118 RESID 125 (E): HA 4.255 4.255 4.760 -0.505 RESID 125 (E): CA 53.830 53.830 55.408 -1.578 RESID 125 (E): CB 27.674 27.674 31.577 -3.903 RESID 125 (E): H 8.359 8.359 8.708 -0.349 N HA C CA CB H RESID 3 (S): -1.522 -0.072 ----- -2.372 -2.675 -0.016 RESID 4 (D): -1.805 -0.147 ----- -2.578 -0.794 -0.227 RESID 5 (F): -3.157 -0.293 ----- -3.207 -3.928 0.148 RESID 6 (Q): -2.060 -0.296 ----- -2.580 -4.833 -0.276 RESID 7 (T): 1.744 0.428 ----- -2.260 -3.386 0.071 RESID 8 (G): 2.708 ----- ----- -2.249 ----- 0.739 RESID 9 (I): -3.818 -0.532 ----- -0.935 -3.041 0.904 RESID 10 (H): 7.436 0.134 ----- -3.382 -0.195 -0.325 RESID 11 (K): 2.346 0.204 ----- -2.040 -1.416 -0.268 RESID 12 (I): 5.127 0.110 ----- -2.860 -3.894 -0.430 RESID 13 (V): 2.966 0.011 ----- -2.869 -1.627 0.265 RESID 14 (I): -1.026 -0.015 ----- -2.494 -2.530 0.371 RESID 15 (Q): 0.521 -0.088 ----- -2.868 -3.369 0.267 RESID 16 (Q): 1.757 0.355 ----- -3.872 -3.236 0.315 RESID 17 (S): -1.875 -0.377 ----- -2.726 -3.026 0.232 RESID 18 (G): -1.577 ----- ----- -3.343 ----- 0.337 RESID 19 (D): 3.719 0.168 ----- -2.897 -2.374 1.227 RESID 20 (T): -0.082 -0.647 ----- 0.569 -2.950 0.122 RESID 21 (D): -1.284 -0.267 ----- -1.200 -4.305 0.622 RESID 22 (S): -1.136 -0.277 ----- -1.409 -3.168 -0.088 RESID 23 (F): -0.206 0.061 ----- -3.575 -0.930 -0.260 RESID 24 (E): -7.034 0.102 ----- -2.772 0.445 0.151 RESID 25 (V): 6.341 0.458 ----- -3.058 -1.922 2.112 RESID 26 (S): -2.557 0.706 ----- -4.365 -1.713 0.337 RESID 27 (V): -9.105 0.895 ----- -4.473 -0.347 -0.347 RESID 28 (S): -0.030 0.334 ----- -2.430 -2.542 -0.223 RESID 29 (I): 2.441 0.369 ----- -2.552 -1.720 0.718 RESID 30 (G): -0.618 ----- ----- -2.347 ----- 0.226 RESID 31 (G): 3.811 ----- ----- -1.984 ----- 1.829 RESID 32 (A): 1.609 -0.406 ----- -1.650 -2.153 0.092 RESID 33 (D): 1.718 -1.401 ----- -2.768 -1.985 0.112 RESID 34 (K): -4.977 -0.128 ----- -0.307 -1.951 -1.099 RESID 35 (G): 3.623 ----- ----- -2.169 ----- 0.405 RESID 36 (G): 3.211 ----- ----- -2.774 ----- -0.390 RESID 37 (P): ----- -0.218 ----- -2.313 -3.366 ----- RESID 38 (A): 3.415 -0.606 ----- -1.986 -4.947 -0.383 RESID 39 (K): -4.209 -0.246 ----- -1.085 -0.697 -0.597 RESID 40 (L): -6.321 0.358 ----- -4.432 -1.697 -0.929 RESID 41 (Y): -0.198 0.136 ----- -3.179 -2.043 -0.274 RESID 42 (N): -2.299 0.131 ----- -4.184 -3.594 -0.492 RESID 43 (D): -1.299 -0.313 ----- -2.552 -2.436 -0.145 RESID 44 (K): -0.414 -0.092 ----- -2.990 -2.609 -0.436 RESID 45 (G): -0.706 ----- ----- -2.869 ----- 0.182 RESID 46 (E): 1.261 -0.410 ----- -2.353 -4.427 -0.052 RESID 47 (Y): 3.744 0.040 ----- -3.333 -3.107 0.402 RESID 48 (I): 8.243 -0.096 ----- -2.440 -3.139 0.225 RESID 49 (G): -2.605 ----- ----- -4.232 ----- -2.157 RESID 50 (D): 0.872 -0.032 ----- -3.484 -4.753 -0.353 RESID 51 (S): -0.296 -0.429 ----- -2.335 -2.585 0.216 RESID 52 (Y): 1.621 -0.071 ----- -2.507 0.113 -0.056 RESID 53 (S): 7.076 0.097 ----- -3.555 -4.541 -0.673 RESID 54 (A): 3.290 -0.368 ----- -2.920 -1.686 -0.507 RESID 55 (Q): -2.458 -0.268 ----- -1.392 -5.772 -0.506 RESID 56 (I): -2.665 0.013 ----- -2.583 -0.481 0.172 RESID 57 (R): 2.812 0.102 ----- -1.764 -1.534 1.079 RESID 58 (T): -1.031 -0.157 ----- -2.938 -2.249 -0.219 RESID 59 (A): 0.893 -0.046 ----- -1.399 -2.535 0.034 RESID 60 (T): -2.147 0.679 ----- -4.119 -1.609 -0.085 RESID 61 (M): 0.792 -0.333 ----- -1.027 -4.448 -0.581 RESID 62 (S): 2.251 0.269 ----- -3.247 -2.189 -0.364 RESID 63 (C): 2.990 -0.335 ----- -2.656 -3.393 -0.060 RESID 64 (C): 2.890 0.507 ----- -3.103 -1.168 0.112 RESID 65 (T): -3.645 0.362 ----- -1.005 -1.084 0.494 RESID 66 (N): -4.868 0.151 ----- -2.846 -2.610 1.203 RESID 67 (G): -3.547 ----- ----- -1.275 ----- -0.445 RESID 69 (A): -2.440 -0.394 ----- -1.907 -3.627 -0.067 RESID 70 (F): -3.682 0.164 ----- -5.938 -4.994 -0.265 RESID 71 (F): -2.989 -0.288 ----- -1.221 -3.408 -0.607 RESID 72 (M): -0.107 0.149 ----- -1.831 -0.760 -0.361 RESID 73 (T): 0.928 -0.027 ----- -2.579 -2.332 0.624 RESID 74 (C): -3.517 -0.301 ----- -2.436 -1.184 0.518 RESID 75 (A): 6.800 0.410 ----- -4.221 -1.902 0.839 RESID 76 (G): 3.082 ----- ----- -2.995 ----- 0.317 RESID 77 (S): 1.509 -0.273 ----- -2.647 -4.020 -0.305 RESID 78 (V): 4.558 0.278 ----- -2.787 -3.105 0.627 RESID 79 (S): -1.749 0.347 ----- -3.656 -2.589 0.434 RESID 80 (S): 0.223 -0.450 ----- -0.774 -2.663 -0.142 RESID 81 (I): 4.228 0.217 ----- -2.634 -2.946 0.274 RESID 82 (S): 0.817 -0.258 ----- -1.752 -1.717 0.226 RESID 83 (E): -1.161 -0.103 ----- -3.090 -2.459 -0.048 RESID 84 (A): -0.906 -0.605 ----- -3.086 -2.366 0.282 RESID 85 (G): 0.079 ----- ----- -2.458 ----- -0.541 RESID 86 (K): -0.164 0.088 ----- -5.026 -2.830 0.291 RESID 87 (R): 0.129 0.168 ----- -2.459 -2.007 1.653 RESID 88 (L): 4.767 -0.022 ----- -4.683 -2.373 0.390 RESID 89 (H): -0.352 -0.042 ----- -2.654 -5.551 -0.268 RESID 90 (I): -1.505 0.183 ----- -3.848 -1.019 0.104 RESID 91 (T): -1.633 0.471 ----- -3.635 -1.010 -0.301 RESID 92 (V): 3.070 0.174 ----- -2.444 -0.610 0.207 RESID 93 (I): 0.946 -0.592 ----- -1.695 -3.153 0.700 RESID 94 (G): 2.295 ----- ----- -2.229 ----- 0.032 RESID 95 (Y): 4.333 0.035 ----- -2.549 -2.507 0.661 RESID 96 (I): -5.038 -0.431 ----- -1.785 -1.089 -0.669 RESID 97 (D): 4.661 0.008 ----- -2.776 -2.074 0.996 RESID 98 (D): -3.179 -0.024 ----- ----- -7.514 0.081 RESID 99 (K): 1.946 -0.145 ----- -2.843 -5.520 0.365 RESID 100 (E): 5.345 -0.169 ----- -2.197 -3.184 0.312 RESID 101 (V): 4.425 0.060 ----- -2.909 -1.838 0.259 RESID 102 (N): -1.045 -0.091 ----- -3.325 -3.000 0.045 RESID 103 (R): -0.029 -0.332 ----- -2.041 -0.977 -0.214 RESID 104 (L): 8.822 -0.458 ----- -2.412 -2.615 0.354 RESID 105 (E): 5.975 0.356 ----- -3.454 -2.796 -0.131 RESID 106 (K): -1.137 -0.140 ----- -3.030 -1.281 0.217 RESID 107 (E): 2.814 -0.099 ----- -2.439 -3.248 -0.141 RESID 108 (Y): 6.211 -0.062 ----- -3.243 -3.241 0.255 RESID 109 (I): 0.161 0.256 ----- -2.962 -2.890 0.074 RESID 110 (T): 1.445 0.103 ----- -1.937 -3.098 0.562 RESID 111 (D): -0.944 -0.034 ----- -3.702 -1.312 0.555 RESID 112 (G): 2.459 ----- ----- -1.884 ----- -0.277 RESID 113 (N): 0.212 0.097 ----- -3.592 -1.325 0.085 RESID 114 (T): 1.825 -0.117 ----- -0.644 -2.040 0.036 RESID 115 (L): 4.315 0.289 ----- -3.501 -1.204 0.743 RESID 116 (I): 3.012 -0.059 ----- -2.072 -3.982 0.485 RESID 117 (E): 1.553 -0.082 ----- -3.048 -2.658 -0.035 RESID 118 (T): -0.694 0.028 ----- -3.510 -1.421 0.254 RESID 119 (F): -3.721 -0.034 ----- -2.800 -2.052 -0.612 RESID 120 (S): -0.186 0.362 ----- -2.432 -3.676 -0.002 RESID 121 (V): -1.631 -0.151 ----- -1.259 1.011 0.288 RESID 122 (S): -3.351 0.541 ----- -5.814 -0.823 -0.257 RESID 123 (T): 6.307 -0.570 ----- -1.340 -5.446 0.451 RESID 124 (K): -1.432 -0.341 ----- -3.027 -2.929 -0.511 RESID 125 (E): -1.118 -0.505 ----- -1.578 -3.903 -0.349 DATA CS_STAT_INFO N RMS: 3.334 ppm Count: 121 Average Difference: -0.547 +/- 3.303 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 109 Average Difference: 0.039 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.839 ppm Count: 122 Average Difference: 2.646 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.907 ppm Count: 110 Average Difference: 2.547 +/- 1.408 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 121 Average Difference: -0.091 +/- 0.557 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.107 -1.409 RESID 2 (A): CB 16.688 16.688 18.867 -2.179 RESID 3 (S): N 113.663 113.663 116.288 -2.625 RESID 3 (S): HA 4.296 4.296 4.633 -0.337 RESID 3 (S): CA 55.573 55.573 57.606 -2.033 RESID 3 (S): CB 60.888 60.888 65.168 -4.280 RESID 3 (S): H 8.301 8.301 8.597 -0.296 RESID 4 (D): N 121.532 121.532 120.205 1.327 RESID 4 (D): HA 4.394 4.394 4.655 -0.261 RESID 4 (D): CA 51.748 51.748 53.394 -1.646 RESID 4 (D): CB 38.614 38.614 41.907 -3.293 RESID 4 (D): H 7.874 7.874 7.794 0.080 RESID 5 (F): N 119.126 119.126 121.453 -2.327 RESID 5 (F): HA 4.535 4.535 4.734 -0.199 RESID 5 (F): CA 54.589 54.589 57.735 -3.146 RESID 5 (F): CB 37.079 37.079 40.305 -3.226 RESID 5 (F): H 7.832 7.832 8.250 -0.418 RESID 6 (Q): N 122.092 122.092 123.789 -1.697 RESID 6 (Q): HA 4.417 4.417 4.756 -0.339 RESID 6 (Q): CA 53.128 53.128 55.581 -2.453 RESID 6 (Q): CB 27.477 27.477 30.652 -3.175 RESID 6 (Q): H 8.447 8.447 8.638 -0.191 RESID 7 (T): N 114.717 114.717 113.230 1.487 RESID 7 (T): HA 5.035 5.035 4.916 0.119 RESID 7 (T): CA 57.906 57.906 60.204 -2.298 RESID 7 (T): CB 68.370 68.370 71.626 -3.256 RESID 7 (T): H 8.145 8.145 8.462 -0.317 RESID 8 (G): N 111.628 111.628 109.870 1.758 RESID 8 (G): CA 43.774 43.774 44.750 -0.976 RESID 8 (G): H 9.234 9.234 8.491 0.743 RESID 9 (I): N 119.585 119.585 123.929 -4.344 RESID 9 (I): HA 3.934 3.934 4.461 -0.527 RESID 9 (I): CA 58.907 58.907 60.233 -1.326 RESID 9 (I): CB 35.738 35.738 39.799 -4.061 RESID 9 (I): H 8.603 8.603 8.272 0.331 RESID 10 (H): N 133.616 133.616 126.368 7.248 RESID 10 (H): HA 5.185 5.185 5.421 -0.236 RESID 10 (H): CA 53.587 53.587 54.714 -1.127 RESID 10 (H): CB 30.817 30.817 32.618 -1.801 RESID 10 (H): H 8.599 8.599 8.738 -0.139 RESID 11 (K): N 122.949 122.949 119.603 3.346 RESID 11 (K): HA 5.236 5.236 5.253 -0.017 RESID 11 (K): CA 52.748 52.748 55.336 -2.588 RESID 11 (K): CB 35.137 35.137 36.851 -1.714 RESID 11 (K): H 8.775 8.775 8.280 0.495 RESID 12 (I): N 125.260 125.260 123.005 2.255 RESID 12 (I): HA 5.273 5.273 5.232 0.041 RESID 12 (I): CA 55.780 55.780 58.876 -3.096 RESID 12 (I): CB 38.767 38.767 43.152 -4.385 RESID 12 (I): H 8.578 8.578 8.957 -0.379 RESID 13 (V): N 126.515 126.515 125.964 0.551 RESID 13 (V): HA 4.795 4.795 4.791 0.004 RESID 13 (V): CA 58.115 58.115 61.455 -3.340 RESID 13 (V): CB 32.948 32.948 34.567 -1.619 RESID 13 (V): H 9.052 9.052 9.201 -0.149 RESID 14 (I): N 125.803 125.803 126.995 -1.192 RESID 14 (I): HA 5.008 5.008 5.183 -0.175 RESID 14 (I): CA 57.539 57.539 59.564 -2.025 RESID 14 (I): CB 38.656 38.656 42.047 -3.391 RESID 14 (I): H 8.974 8.974 9.015 -0.041 RESID 15 (Q): N 125.773 125.773 119.717 6.056 RESID 15 (Q): HA 5.433 5.433 5.160 0.273 RESID 15 (Q): CA 51.002 51.002 54.399 -3.397 RESID 15 (Q): CB 29.637 29.637 33.733 -4.096 RESID 15 (Q): H 9.244 9.244 8.687 0.557 RESID 16 (Q): N 119.832 119.832 117.458 2.374 RESID 16 (Q): HA 5.741 5.741 5.136 0.605 RESID 16 (Q): CA 50.572 50.572 54.508 -3.936 RESID 16 (Q): CB 30.039 30.039 33.074 -3.035 RESID 16 (Q): H 8.964 8.964 8.709 0.255 RESID 17 (S): N 115.201 115.201 115.961 -0.760 RESID 17 (S): HA 4.526 4.526 4.724 -0.198 RESID 17 (S): CA 54.831 54.831 57.236 -2.405 RESID 17 (S): CB 62.930 62.930 64.808 -1.878 RESID 17 (S): H 8.770 8.770 8.093 0.677 RESID 18 (G): N 109.321 109.321 110.328 -1.007 RESID 18 (G): CA 41.737 41.737 44.692 -2.955 RESID 18 (G): H 8.798 8.798 8.404 0.394 RESID 19 (D): N 128.121 128.121 124.065 4.056 RESID 19 (D): HA 5.071 5.071 4.812 0.259 RESID 19 (D): CA 51.251 51.251 53.400 -2.148 RESID 19 (D): CB 37.872 37.872 41.615 -3.743 RESID 19 (D): H 9.708 9.708 8.082 1.626 RESID 20 (T): N 111.610 111.610 115.487 -3.877 RESID 20 (T): HA 3.615 3.615 4.552 -0.937 RESID 20 (T): CA 63.331 63.331 61.916 1.415 RESID 20 (T): CB 64.873 64.873 69.851 -4.978 RESID 20 (T): H 8.136 8.136 8.290 -0.154 RESID 21 (D): N 118.304 118.304 121.466 -3.162 RESID 21 (D): HA 4.639 4.639 4.700 -0.061 RESID 21 (D): CA 52.945 52.945 56.531 -3.586 RESID 21 (D): CB 37.785 37.785 41.244 -3.459 RESID 21 (D): H 8.566 8.566 7.882 0.684 RESID 22 (S): N 114.253 114.253 113.515 0.738 RESID 22 (S): HA 4.384 4.384 4.710 -0.326 RESID 22 (S): CA 57.170 57.170 58.448 -1.278 RESID 22 (S): CB 61.441 61.441 63.839 -2.398 RESID 22 (S): H 8.076 8.076 8.900 -0.825 RESID 23 (F): N 119.853 119.853 120.907 -1.054 RESID 23 (F): HA 5.010 5.010 4.833 0.177 RESID 23 (F): CA 53.272 53.272 56.960 -3.688 RESID 23 (F): CB 42.021 42.021 40.877 1.144 RESID 23 (F): H 7.611 7.611 7.711 -0.100 RESID 24 (E): N 119.255 119.255 125.087 -5.832 RESID 24 (E): HA 4.571 4.571 4.547 0.024 RESID 24 (E): CA 52.642 52.642 56.026 -3.384 RESID 24 (E): CB 28.881 28.881 31.769 -2.888 RESID 24 (E): H 8.958 8.958 8.305 0.653 RESID 25 (V): N 130.637 130.637 125.213 5.424 RESID 25 (V): HA 4.859 4.859 4.743 0.116 RESID 25 (V): CA 58.548 58.548 61.678 -3.130 RESID 25 (V): CB 30.439 30.439 34.386 -3.947 RESID 25 (V): H 9.678 9.678 8.455 1.223 RESID 26 (S): N 122.555 122.555 122.533 0.022 RESID 26 (S): HA 5.289 5.289 5.420 -0.131 RESID 26 (S): CA 54.088 54.088 56.981 -2.893 RESID 26 (S): CB 62.476 62.476 64.419 -1.943 RESID 26 (S): H 8.883 8.883 8.396 0.487 RESID 27 (V): N 113.682 113.682 118.650 -4.968 RESID 27 (V): HA 5.269 5.269 4.801 0.468 RESID 27 (V): CA 56.005 56.005 59.222 -3.217 RESID 27 (V): CB 34.158 34.158 33.724 0.434 RESID 27 (V): H 8.493 8.493 9.144 -0.651 RESID 28 (S): N 116.852 116.852 118.755 -1.903 RESID 28 (S): HA 5.410 5.410 4.596 0.814 RESID 28 (S): CA 54.633 54.633 58.471 -3.838 RESID 28 (S): CB 62.095 62.095 64.028 -1.933 RESID 28 (S): H 8.709 8.709 8.214 0.495 RESID 29 (I): N 128.765 128.765 124.827 3.938 RESID 29 (I): HA 5.224 5.224 4.386 0.838 RESID 29 (I): CA 57.247 57.247 60.218 -2.971 RESID 29 (I): CB 39.144 39.144 39.954 -0.810 RESID 29 (I): H 9.631 9.631 8.635 0.996 RESID 30 (G): N 112.478 112.478 113.047 -0.569 RESID 30 (G): CA 42.140 42.140 44.245 -2.105 RESID 30 (G): H 8.095 8.095 7.649 0.446 RESID 31 (G): N 108.502 108.502 104.646 3.856 RESID 31 (G): CA 43.201 43.201 44.800 -1.599 RESID 31 (G): H 9.755 9.755 8.115 1.640 RESID 32 (A): N 122.020 122.020 121.182 0.838 RESID 32 (A): HA 4.967 4.967 5.376 -0.409 RESID 32 (A): CA 48.540 48.540 50.193 -1.653 RESID 32 (A): CB 21.078 21.078 23.130 -2.052 RESID 32 (A): H 7.338 7.338 7.764 -0.426 RESID 33 (D): N 121.217 121.217 121.259 -0.042 RESID 33 (D): HA 3.680 3.680 4.802 -1.122 RESID 33 (D): CA 49.520 49.520 52.069 -2.549 RESID 33 (D): CB 40.840 40.840 44.291 -3.451 RESID 33 (D): H 8.945 8.945 9.067 -0.122 RESID 34 (K): N 117.693 117.693 121.765 -4.072 RESID 34 (K): HA 4.017 4.017 4.331 -0.314 RESID 34 (K): CA 56.700 56.700 57.192 -0.492 RESID 34 (K): CB 29.772 29.772 30.935 -1.163 RESID 34 (K): H 8.200 8.200 8.470 -0.270 RESID 35 (G): N 106.697 106.697 113.024 -6.327 RESID 35 (G): CA 42.719 42.719 44.875 -2.156 RESID 35 (G): H 8.653 8.653 8.569 0.084 RESID 36 (G): N 110.824 110.824 109.427 1.397 RESID 36 (G): CA 41.099 41.099 44.573 -3.474 RESID 36 (G): H 7.601 7.601 8.876 -1.275 RESID 37 (P): HA 4.571 4.571 4.561 0.010 RESID 37 (P): CA 60.012 60.012 62.554 -2.542 RESID 37 (P): CB 29.470 29.470 32.505 -3.035 RESID 38 (A): N 127.841 127.841 126.666 1.175 RESID 38 (A): HA 4.127 4.127 4.389 -0.262 RESID 38 (A): CA 48.117 48.117 51.404 -3.287 RESID 38 (A): CB 16.655 16.655 19.826 -3.171 RESID 38 (A): H 7.486 7.486 8.235 -0.749 RESID 39 (K): N 121.148 121.148 123.325 -2.177 RESID 39 (K): HA 4.115 4.115 4.235 -0.120 RESID 39 (K): CA 55.674 55.674 57.215 -1.541 RESID 39 (K): CB 31.223 31.223 32.692 -1.469 RESID 39 (K): H 8.042 8.042 8.567 -0.525 RESID 40 (L): N 118.817 118.817 121.686 -2.869 RESID 40 (L): HA 5.122 5.122 5.304 -0.182 RESID 40 (L): CA 50.156 50.156 52.777 -2.621 RESID 40 (L): CB 42.172 42.172 43.426 -1.254 RESID 40 (L): H 7.901 7.901 8.727 -0.826 RESID 41 (Y): N 117.843 117.843 118.404 -0.561 RESID 41 (Y): HA 5.303 5.303 5.006 0.297 RESID 41 (Y): CA 53.394 53.394 56.986 -3.592 RESID 41 (Y): CB 39.419 39.419 42.361 -2.942 RESID 41 (Y): H 9.109 9.109 9.380 -0.271 RESID 42 (N): N 117.689 117.689 119.767 -2.078 RESID 42 (N): HA 4.984 4.984 4.763 0.221 RESID 42 (N): CA 48.001 48.001 51.817 -3.816 RESID 42 (N): CB 36.514 36.514 39.424 -2.910 RESID 42 (N): H 8.239 8.239 8.890 -0.651 RESID 43 (D): N 116.760 116.760 119.018 -2.258 RESID 43 (D): HA 4.170 4.170 4.581 -0.411 RESID 43 (D): CA 53.123 53.123 55.607 -2.484 RESID 43 (D): CB 37.355 37.355 40.168 -2.813 RESID 43 (D): H 8.650 8.650 8.721 -0.071 RESID 44 (K): N 118.108 118.108 117.234 0.874 RESID 44 (K): HA 4.359 4.359 4.495 -0.136 RESID 44 (K): CA 52.676 52.676 56.160 -3.484 RESID 44 (K): CB 30.170 30.170 33.813 -3.643 RESID 44 (K): H 7.505 7.505 8.244 -0.739 RESID 45 (G): N 108.163 108.163 108.545 -0.382 RESID 45 (G): CA 42.988 42.988 45.273 -2.285 RESID 45 (G): H 8.117 8.117 8.148 -0.031 RESID 46 (E): N 120.173 120.173 120.805 -0.632 RESID 46 (E): HA 4.345 4.345 4.747 -0.402 RESID 46 (E): CA 52.409 52.409 55.147 -2.738 RESID 46 (E): CB 27.408 27.408 31.543 -4.135 RESID 46 (E): H 7.884 7.884 8.651 -0.767 RESID 47 (Y): N 123.803 123.803 126.042 -2.239 RESID 47 (Y): HA 4.351 4.351 3.899 0.452 RESID 47 (Y): CA 54.317 54.317 58.886 -4.569 RESID 47 (Y): CB 35.858 35.858 38.607 -2.749 RESID 47 (Y): H 8.710 8.710 8.958 -0.248 RESID 48 (I): N 123.458 123.458 122.418 1.040 RESID 48 (I): HA 4.173 4.173 4.311 -0.138 RESID 48 (I): CA 58.314 58.314 60.495 -2.180 RESID 48 (I): CB 36.129 36.129 38.861 -2.732 RESID 48 (I): H 8.416 8.416 8.111 0.305 RESID 49 (G): N 107.257 107.257 109.484 -2.227 RESID 49 (G): CA 41.367 41.367 44.899 -3.532 RESID 49 (G): H 5.472 5.472 6.426 -0.954 RESID 50 (D): N 116.887 116.887 116.788 0.099 RESID 50 (D): HA 5.043 5.043 4.992 0.051 RESID 50 (D): CA 50.588 50.588 53.584 -2.996 RESID 50 (D): CB 37.448 37.448 42.101 -4.653 RESID 50 (D): H 8.234 8.234 8.537 -0.303 RESID 51 (S): N 112.664 112.664 112.881 -0.217 RESID 51 (S): HA 4.439 4.439 4.782 -0.343 RESID 51 (S): CA 55.489 55.489 57.841 -2.352 RESID 51 (S): CB 61.559 61.559 65.407 -3.848 RESID 51 (S): H 7.689 7.689 7.369 0.320 RESID 52 (Y): N 122.672 122.672 121.973 0.699 RESID 52 (Y): HA 4.732 4.732 4.838 -0.106 RESID 52 (Y): CA 55.168 55.168 57.094 -1.926 RESID 52 (Y): CB 38.599 38.599 39.361 -0.762 RESID 52 (Y): H 8.231 8.231 7.798 0.433 RESID 53 (S): N 123.803 123.803 116.434 7.369 RESID 53 (S): HA 5.429 5.429 5.541 -0.112 RESID 53 (S): CA 53.508 53.508 56.762 -3.254 RESID 53 (S): CB 61.674 61.674 66.176 -4.502 RESID 53 (S): H 8.008 8.008 8.670 -0.662 RESID 54 (A): N 125.516 125.516 121.948 3.568 RESID 54 (A): HA 4.289 4.289 4.736 -0.447 RESID 54 (A): CA 49.097 49.097 51.325 -2.228 RESID 54 (A): CB 20.259 20.259 22.349 -2.090 RESID 54 (A): H 8.089 8.089 9.004 -0.915 RESID 55 (Q): N 118.838 118.838 119.521 -0.683 RESID 55 (Q): HA 4.975 4.975 5.426 -0.451 RESID 55 (Q): CA 52.306 52.306 53.397 -1.091 RESID 55 (Q): CB 26.138 26.138 31.806 -5.668 RESID 55 (Q): H 8.100 8.100 8.562 -0.462 RESID 56 (I): N 124.748 124.748 127.868 -3.120 RESID 56 (I): HA 4.246 4.246 4.141 0.105 RESID 56 (I): CA 57.529 57.529 59.936 -2.407 RESID 56 (I): CB 34.915 34.915 34.918 -0.003 RESID 56 (I): H 8.910 8.910 8.738 0.172 RESID 57 (R): N 127.183 127.183 121.915 5.268 RESID 57 (R): HA 4.777 4.777 4.468 0.309 RESID 57 (R): CA 52.455 52.455 54.958 -2.503 RESID 57 (R): CB 28.839 28.839 29.844 -1.005 RESID 57 (R): H 8.979 8.979 7.839 1.140 RESID 58 (T): N 109.995 109.995 108.454 1.541 RESID 58 (T): HA 4.529 4.529 4.548 -0.019 RESID 58 (T): CA 57.124 57.124 59.529 -2.405 RESID 58 (T): CB 68.143 68.143 72.242 -4.099 RESID 58 (T): H 7.150 7.150 7.419 -0.269 RESID 59 (A): N 123.143 123.143 123.086 0.057 RESID 59 (A): HA 4.167 4.167 4.157 0.010 RESID 59 (A): CA 52.603 52.603 54.353 -1.750 RESID 59 (A): CB 16.910 16.910 18.778 -1.868 RESID 59 (A): H 8.531 8.531 8.570 -0.039 RESID 60 (T): N 105.988 105.988 106.287 -0.299 RESID 60 (T): HA 5.471 5.471 5.290 0.181 RESID 60 (T): CA 56.904 56.904 60.510 -3.606 RESID 60 (T): CB 69.111 69.111 71.984 -2.873 RESID 60 (T): H 7.521 7.521 7.501 0.020 RESID 61 (M): N 124.706 124.706 118.726 5.980 RESID 61 (M): HA 4.641 4.641 4.880 -0.239 RESID 61 (M): CA 52.883 52.883 55.295 -2.412 RESID 61 (M): CB 32.345 32.345 37.531 -5.186 RESID 61 (M): H 8.758 8.758 9.211 -0.453 RESID 62 (S): N 117.004 117.004 115.412 1.592 RESID 62 (S): HA 5.551 5.551 5.150 0.401 RESID 62 (S): CA 54.255 54.255 57.904 -3.649 RESID 62 (S): CB 64.130 64.130 65.812 -1.683 RESID 62 (S): H 8.164 8.164 8.596 -0.432 RESID 63 (C): N 120.270 120.270 120.241 0.029 RESID 63 (C): HA 5.075 5.075 5.184 -0.109 RESID 63 (C): CA 54.676 54.676 57.420 -2.744 RESID 63 (C): CB 28.679 28.679 32.010 -3.331 RESID 63 (C): H 8.537 8.537 8.539 -0.002 RESID 64 (C): N 120.868 120.868 119.010 1.858 RESID 64 (C): HA 5.918 5.918 5.344 0.574 RESID 64 (C): CA 53.204 53.204 56.441 -3.237 RESID 64 (C): CB 30.216 30.216 31.938 -1.722 RESID 64 (C): H 9.307 9.307 8.739 0.568 RESID 65 (T): N 109.830 109.830 111.507 -1.677 RESID 65 (T): HA 5.426 5.426 5.360 0.066 RESID 65 (T): CA 58.465 58.465 60.051 -1.586 RESID 65 (T): CB 69.665 69.665 71.898 -2.233 RESID 65 (T): H 8.447 8.447 8.175 0.272 RESID 66 (N): N 114.459 114.459 116.692 -2.233 RESID 66 (N): HA 4.656 4.656 4.709 -0.053 RESID 66 (N): CA 49.879 49.879 51.925 -2.046 RESID 66 (N): CB 36.267 36.267 40.314 -4.047 RESID 66 (N): H 9.300 9.300 8.326 0.974 RESID 67 (G): N 103.647 103.647 104.745 -1.098 RESID 67 (G): CA 43.796 43.796 45.852 -2.056 RESID 67 (G): H 8.237 8.237 8.626 -0.389 RESID 69 (A): N 121.911 121.911 123.568 -1.657 RESID 69 (A): HA 4.244 4.244 4.546 -0.302 RESID 69 (A): CA 49.758 49.758 51.613 -1.855 RESID 69 (A): CB 17.376 17.376 21.273 -3.897 RESID 69 (A): H 7.677 7.677 7.373 0.304 RESID 70 (F): N 114.118 114.118 116.344 -2.226 RESID 70 (F): HA 4.965 4.965 4.981 -0.016 RESID 70 (F): CA 53.129 53.129 58.186 -5.057 RESID 70 (F): CB 37.917 37.917 43.157 -5.240 RESID 70 (F): H 8.549 8.549 8.606 -0.057 RESID 71 (F): N 110.252 110.252 114.951 -4.699 RESID 71 (F): HA 4.247 4.247 4.856 -0.609 RESID 71 (F): CA 54.475 54.475 56.500 -2.025 RESID 71 (F): CB 38.123 38.123 41.295 -3.172 RESID 71 (F): H 6.617 6.617 7.274 -0.657 RESID 72 (M): N 118.637 118.637 118.176 0.461 RESID 72 (M): HA 4.800 4.800 4.754 0.046 RESID 72 (M): CA 53.108 53.108 54.731 -1.623 RESID 72 (M): CB 35.826 35.826 36.785 -0.959 RESID 72 (M): H 8.162 8.162 8.472 -0.310 RESID 73 (T): N 117.278 117.278 116.400 0.878 RESID 73 (T): HA 5.018 5.018 5.203 -0.185 RESID 73 (T): CA 58.316 58.316 61.438 -3.123 RESID 73 (T): CB 69.118 69.118 71.625 -2.507 RESID 73 (T): H 9.220 9.220 8.448 0.772 RESID 74 (C): N 124.101 124.101 126.688 -2.587 RESID 74 (C): HA 5.076 5.076 4.909 0.167 RESID 74 (C): CA 54.219 54.219 57.158 -2.939 RESID 74 (C): CB 27.012 27.012 28.224 -1.212 RESID 74 (C): H 8.958 8.958 8.696 0.262 RESID 75 (A): N 132.901 132.901 123.217 9.684 RESID 75 (A): HA 4.975 4.975 4.425 0.550 RESID 75 (A): CA 47.826 47.826 52.010 -4.184 RESID 75 (A): CB 18.111 18.111 20.034 -1.923 RESID 75 (A): H 8.834 8.834 7.482 1.352 RESID 76 (G): N 110.691 110.691 107.510 3.181 RESID 76 (G): CA 41.784 41.784 44.834 -3.050 RESID 76 (G): H 8.265 8.265 7.535 0.730 RESID 77 (S): N 115.145 115.145 113.828 1.317 RESID 77 (S): HA 4.980 4.980 5.450 -0.470 RESID 77 (S): CA 54.022 54.022 56.521 -2.499 RESID 77 (S): CB 62.987 62.987 66.936 -3.950 RESID 77 (S): H 8.723 8.723 8.657 0.066 RESID 78 (V): N 124.775 124.775 119.042 5.733 RESID 78 (V): HA 4.634 4.634 5.012 -0.378 RESID 78 (V): CA 58.437 58.437 60.392 -1.955 RESID 78 (V): CB 32.177 32.177 35.396 -3.219 RESID 78 (V): H 8.963 8.963 8.448 0.515 RESID 79 (S): N 118.951 118.951 118.208 0.743 RESID 79 (S): HA 5.619 5.619 5.128 0.491 RESID 79 (S): CA 53.011 53.011 57.662 -4.651 RESID 79 (S): CB 64.197 64.197 66.105 -1.908 RESID 79 (S): H 8.661 8.661 8.736 -0.075 RESID 80 (S): N 114.750 114.750 116.027 -1.277 RESID 80 (S): HA 4.439 4.439 4.701 -0.262 RESID 80 (S): CA 56.198 56.198 57.231 -1.033 RESID 80 (S): CB 63.490 63.490 65.252 -1.762 RESID 80 (S): H 8.563 8.563 8.323 0.240 RESID 81 (I): N 120.003 120.003 118.196 1.807 RESID 81 (I): HA 4.576 4.576 4.498 0.078 RESID 81 (I): CA 57.951 57.951 60.144 -2.193 RESID 81 (I): CB 36.011 36.011 38.197 -2.186 RESID 81 (I): H 8.366 8.366 8.599 -0.233 RESID 82 (S): N 119.139 119.139 117.630 1.509 RESID 82 (S): HA 4.158 4.158 4.412 -0.254 RESID 82 (S): CA 56.910 56.910 58.141 -1.231 RESID 82 (S): CB 62.055 62.055 64.726 -2.671 RESID 82 (S): H 8.204 8.204 7.618 0.586 RESID 83 (E): N 118.350 118.350 119.730 -1.380 RESID 83 (E): HA 4.133 4.133 4.429 -0.296 RESID 83 (E): CA 53.267 53.267 55.657 -2.390 RESID 83 (E): CB 27.763 27.763 30.700 -2.937 RESID 83 (E): H 8.381 8.381 8.550 -0.169 RESID 84 (A): N 121.665 121.665 122.762 -1.097 RESID 84 (A): HA 3.542 3.542 4.047 -0.505 RESID 84 (A): CA 50.621 50.621 53.659 -3.038 RESID 84 (A): CB 16.540 16.540 18.808 -2.268 RESID 84 (A): H 8.482 8.482 8.453 0.029 RESID 85 (G): N 108.356 108.356 106.974 1.382 RESID 85 (G): CA 42.955 42.955 45.090 -2.135 RESID 85 (G): H 8.078 8.078 8.747 -0.669 RESID 86 (K): N 121.491 121.491 123.532 -2.041 RESID 86 (K): HA 4.638 4.638 4.323 0.315 RESID 86 (K): CA 51.073 51.073 55.631 -4.558 RESID 86 (K): CB 29.750 29.750 32.013 -2.263 RESID 86 (K): H 8.225 8.225 8.300 -0.075 RESID 87 (R): N 121.874 121.874 122.815 -0.941 RESID 87 (R): HA 5.673 5.673 4.833 0.840 RESID 87 (R): CA 52.139 52.139 55.296 -3.157 RESID 87 (R): CB 32.163 32.163 32.493 -0.330 RESID 87 (R): H 9.979 9.979 8.595 1.384 RESID 88 (L): N 125.264 125.264 118.621 6.643 RESID 88 (L): HA 4.562 4.562 5.064 -0.502 RESID 88 (L): CA 50.284 50.284 54.729 -4.445 RESID 88 (L): CB 42.309 42.309 46.782 -4.473 RESID 88 (L): H 8.756 8.756 8.250 0.506 RESID 89 (H): N 125.453 125.453 124.040 1.413 RESID 89 (H): HA 5.188 5.188 5.046 0.142 RESID 89 (H): CA 51.389 51.389 54.986 -3.597 RESID 89 (H): CB 27.731 27.731 32.232 -4.501 RESID 89 (H): H 8.910 8.910 9.019 -0.109 RESID 90 (I): N 126.486 126.486 128.131 -1.645 RESID 90 (I): HA 5.020 5.020 4.670 0.350 RESID 90 (I): CA 55.642 55.642 60.723 -5.081 RESID 90 (I): CB 38.696 38.696 40.188 -1.492 RESID 90 (I): H 8.689 8.689 7.899 0.790 RESID 91 (T): N 123.200 123.200 121.974 1.226 RESID 91 (T): HA 5.017 5.017 4.783 0.234 RESID 91 (T): CA 58.555 58.555 61.295 -2.740 RESID 91 (T): CB 68.702 68.702 71.023 -2.321 RESID 91 (T): H 8.636 8.636 8.230 0.406 RESID 92 (V): N 127.071 127.071 121.247 5.824 RESID 92 (V): HA 5.018 5.018 4.936 0.082 RESID 92 (V): CA 57.969 57.969 61.372 -3.403 RESID 92 (V): CB 31.323 31.323 33.057 -1.734 RESID 92 (V): H 9.162 9.162 9.180 -0.018 RESID 93 (I): N 127.095 127.095 126.525 0.570 RESID 93 (I): HA 4.461 4.461 5.146 -0.685 RESID 93 (I): CA 57.972 57.972 59.464 -1.492 RESID 93 (I): CB 38.929 38.929 41.882 -2.953 RESID 93 (I): H 9.313 9.313 9.131 0.182 RESID 94 (G): N 111.893 111.893 112.136 -0.243 RESID 94 (G): CA 41.781 41.781 44.178 -2.397 RESID 94 (G): H 8.577 8.577 8.878 -0.301 RESID 95 (Y): N 123.099 123.099 120.315 2.784 RESID 95 (Y): HA 5.399 5.399 5.437 -0.038 RESID 95 (Y): CA 54.052 54.052 56.454 -2.402 RESID 95 (Y): CB 41.285 41.285 43.677 -2.392 RESID 95 (Y): H 9.640 9.640 9.178 0.462 RESID 96 (I): N 116.705 116.705 119.891 -3.186 RESID 96 (I): HA 4.208 4.208 4.416 -0.208 RESID 96 (I): CA 58.977 58.977 60.487 -1.510 RESID 96 (I): CB 37.245 37.245 40.818 -3.572 RESID 96 (I): H 8.270 8.270 8.834 -0.564 RESID 97 (D): N 130.442 130.442 127.979 2.463 RESID 97 (D): HA 4.165 4.165 4.238 -0.073 RESID 97 (D): CA 53.736 53.736 57.269 -3.533 RESID 97 (D): CB 36.870 36.870 40.382 -3.512 RESID 97 (D): H 9.849 9.849 9.021 0.828 RESID 98 (D): N 114.957 114.957 117.677 -2.720 RESID 98 (D): HA 4.694 4.694 4.746 -0.052 RESID 98 (D): CB 36.266 36.266 42.669 -6.403 RESID 98 (D): H 8.355 8.355 8.316 0.039 RESID 99 (K): N 121.680 121.680 120.807 0.873 RESID 99 (K): HA 4.590 4.590 4.743 -0.153 RESID 99 (K): CA 52.354 52.354 55.166 -2.812 RESID 99 (K): CB 30.958 30.958 36.004 -5.046 RESID 99 (K): H 8.049 8.049 8.208 -0.159 RESID 100 (E): N 127.574 127.574 124.869 2.705 RESID 100 (E): HA 3.804 3.804 3.958 -0.154 RESID 100 (E): CA 54.562 54.562 56.512 -1.950 RESID 100 (E): CB 26.808 26.808 29.604 -2.796 RESID 100 (E): H 8.839 8.839 8.794 0.045 RESID 101 (V): N 120.606 120.606 120.683 -0.077 RESID 101 (V): HA 4.534 4.534 4.478 0.056 RESID 101 (V): CA 58.379 58.379 61.602 -3.223 RESID 101 (V): CB 31.223 31.223 33.555 -2.332 RESID 101 (V): H 8.997 8.997 8.752 0.245 RESID 102 (N): N 118.568 118.568 120.610 -2.042 RESID 102 (N): HA 4.782 4.782 4.930 -0.148 RESID 102 (N): CA 50.154 50.154 52.936 -2.782 RESID 102 (N): CB 38.848 38.848 41.912 -3.064 RESID 102 (N): H 7.598 7.598 7.581 0.017 RESID 103 (R): N 120.366 120.366 121.723 -1.357 RESID 103 (R): HA 5.051 5.051 5.305 -0.254 RESID 103 (R): CA 52.900 52.900 54.852 -1.952 RESID 103 (R): CB 31.710 31.710 32.361 -0.651 RESID 103 (R): H 8.155 8.155 8.393 -0.238 RESID 104 (L): N 128.859 128.859 121.599 7.260 RESID 104 (L): HA 4.553 4.553 5.112 -0.559 RESID 104 (L): CA 51.272 51.272 53.287 -2.015 RESID 104 (L): CB 43.549 43.549 45.963 -2.414 RESID 104 (L): H 9.271 9.271 8.822 0.449 RESID 105 (E): N 125.663 125.663 116.257 9.406 RESID 105 (E): HA 5.179 5.179 4.944 0.235 RESID 105 (E): CA 51.966 51.966 54.977 -3.011 RESID 105 (E): CB 29.358 29.358 32.657 -3.299 RESID 105 (E): H 8.346 8.346 8.279 0.067 RESID 106 (K): N 123.659 123.659 117.946 5.713 RESID 106 (K): HA 4.281 4.281 4.427 -0.146 RESID 106 (K): CA 51.118 51.118 54.593 -3.475 RESID 106 (K): CB 34.761 34.761 36.571 -1.810 RESID 106 (K): H 8.526 8.526 8.299 0.227 RESID 107 (E): N 121.917 121.917 119.681 2.236 RESID 107 (E): HA 4.949 4.949 4.458 0.491 RESID 107 (E): CA 51.404 51.404 54.537 -3.133 RESID 107 (E): CB 29.906 29.906 31.902 -1.996 RESID 107 (E): H 7.773 7.773 7.924 -0.151 RESID 108 (Y): N 124.981 124.981 122.544 2.437 RESID 108 (Y): HA 4.720 4.720 4.820 -0.100 RESID 108 (Y): CA 54.188 54.188 56.349 -2.161 RESID 108 (Y): CB 39.101 39.101 41.903 -2.802 RESID 108 (Y): H 9.031 9.031 8.189 0.842 RESID 109 (I): N 121.680 121.680 119.138 2.542 RESID 109 (I): HA 5.471 5.471 5.057 0.414 RESID 109 (I): CA 56.592 56.592 59.620 -3.028 RESID 109 (I): CB 38.728 38.728 42.663 -3.935 RESID 109 (I): H 8.475 8.475 8.463 0.012 RESID 110 (T): N 117.537 117.537 114.924 2.613 RESID 110 (T): HA 4.521 4.521 4.516 0.005 RESID 110 (T): CA 59.337 59.337 62.072 -2.735 RESID 110 (T): CB 67.143 67.143 70.220 -3.077 RESID 110 (T): H 9.180 9.180 8.701 0.479 RESID 111 (D): N 122.428 122.428 126.359 -3.931 RESID 111 (D): HA 4.721 4.721 4.768 -0.047 RESID 111 (D): CA 50.135 50.135 54.773 -4.638 RESID 111 (D): CB 39.613 39.613 41.855 -2.242 RESID 111 (D): H 9.342 9.342 9.020 0.322 RESID 112 (G): N 110.714 110.714 106.858 3.856 RESID 112 (G): CA 43.084 43.084 45.245 -2.161 RESID 112 (G): H 8.333 8.333 8.485 -0.152 RESID 113 (N): N 119.462 119.462 119.600 -0.138 RESID 113 (N): HA 4.926 4.926 4.942 -0.016 RESID 113 (N): CA 49.373 49.373 52.529 -3.156 RESID 113 (N): CB 37.377 37.377 39.066 -1.689 RESID 113 (N): H 8.210 8.210 8.104 0.106 RESID 114 (T): N 117.962 117.962 114.142 3.820 RESID 114 (T): HA 4.136 4.136 4.001 0.135 RESID 114 (T): CA 62.066 62.066 62.560 -0.494 RESID 114 (T): CB 66.489 66.489 68.953 -2.464 RESID 114 (T): H 8.436 8.436 8.296 0.140 RESID 115 (L): N 132.998 132.998 128.803 4.195 RESID 115 (L): HA 4.607 4.607 4.404 0.203 RESID 115 (L): CA 52.335 52.335 55.623 -3.288 RESID 115 (L): CB 41.546 41.546 42.375 -0.829 RESID 115 (L): H 8.789 8.789 7.969 0.820 RESID 116 (I): N 126.586 126.586 121.229 5.357 RESID 116 (I): HA 4.784 4.784 4.755 0.029 RESID 116 (I): CA 58.270 58.270 59.950 -1.680 RESID 116 (I): CB 37.909 37.909 42.197 -4.288 RESID 116 (I): H 8.637 8.637 8.043 0.594 RESID 117 (E): N 127.084 127.084 121.529 5.555 RESID 117 (E): HA 4.830 4.830 4.705 0.125 RESID 117 (E): CA 51.847 51.847 55.991 -4.144 RESID 117 (E): CB 32.299 32.299 32.316 -0.017 RESID 117 (E): H 8.933 8.933 8.379 0.554 RESID 118 (T): N 110.826 110.826 111.341 -0.515 RESID 118 (T): HA 5.190 5.190 5.221 -0.031 RESID 118 (T): CA 57.036 57.036 60.826 -3.790 RESID 118 (T): CB 69.888 69.888 71.435 -1.547 RESID 118 (T): H 8.664 8.664 8.313 0.351 RESID 119 (F): N 115.915 115.915 120.961 -5.046 RESID 119 (F): HA 4.999 4.999 5.055 -0.056 RESID 119 (F): CA 53.804 53.804 56.035 -2.231 RESID 119 (F): CB 39.787 39.787 41.376 -1.589 RESID 119 (F): H 8.087 8.087 8.808 -0.721 RESID 120 (S): N 114.953 114.953 114.458 0.495 RESID 120 (S): HA 5.383 5.383 4.657 0.726 RESID 120 (S): CA 55.192 55.192 58.404 -3.212 RESID 120 (S): CB 62.113 62.113 65.584 -3.471 RESID 120 (S): H 8.627 8.627 8.477 0.150 RESID 121 (V): N 124.122 124.122 121.044 3.078 RESID 121 (V): HA 4.349 4.349 4.370 -0.021 RESID 121 (V): CA 59.005 59.005 62.664 -3.659 RESID 121 (V): CB 34.127 34.127 35.560 -1.433 RESID 121 (V): H 8.866 8.866 8.630 0.236 RESID 122 (S): N 119.703 119.703 123.783 -4.080 RESID 122 (S): HA 5.598 5.598 5.402 0.196 RESID 122 (S): CA 53.065 53.065 56.810 -3.745 RESID 122 (S): CB 63.442 63.442 66.014 -2.572 RESID 122 (S): H 8.334 8.334 8.462 -0.128 RESID 123 (T): N 113.276 113.276 115.260 -1.984 RESID 123 (T): HA 4.093 4.093 4.409 -0.316 RESID 123 (T): CA 60.143 60.143 63.187 -3.044 RESID 123 (T): CB 64.437 64.437 69.259 -4.822 RESID 123 (T): H 8.898 8.898 9.047 -0.149 RESID 124 (K): N 119.191 119.191 121.770 -2.579 RESID 124 (K): HA 4.324 4.324 4.575 -0.251 RESID 124 (K): CA 53.486 53.486 55.922 -2.436 RESID 124 (K): CB 32.376 32.376 35.004 -2.628 RESID 124 (K): H 7.569 7.569 8.038 -0.469 RESID 125 (E): N 124.243 124.243 123.102 1.141 RESID 125 (E): HA 4.255 4.255 4.453 -0.198 RESID 125 (E): CA 53.830 53.830 56.056 -2.226 RESID 125 (E): CB 27.674 27.674 31.734 -4.060 RESID 125 (E): H 8.359 8.359 8.344 0.015 N HA C CA CB H RESID 3 (S): -2.625 -0.337 ----- -2.033 -4.280 -0.296 RESID 4 (D): 1.327 -0.261 ----- -1.646 -3.293 0.080 RESID 5 (F): -2.327 -0.199 ----- -3.146 -3.226 -0.418 RESID 6 (Q): -1.697 -0.339 ----- -2.453 -3.175 -0.191 RESID 7 (T): 1.487 0.119 ----- -2.298 -3.256 -0.317 RESID 8 (G): 1.758 ----- ----- -0.976 ----- 0.743 RESID 9 (I): -4.344 -0.527 ----- -1.326 -4.061 0.331 RESID 10 (H): 7.248 -0.236 ----- -1.127 -1.801 -0.139 RESID 11 (K): 3.346 -0.017 ----- -2.588 -1.714 0.495 RESID 12 (I): 2.255 0.041 ----- -3.096 -4.385 -0.379 RESID 13 (V): 0.551 0.004 ----- -3.340 -1.619 -0.149 RESID 14 (I): -1.192 -0.175 ----- -2.025 -3.391 -0.041 RESID 15 (Q): 6.056 0.273 ----- -3.397 -4.096 0.557 RESID 16 (Q): 2.374 0.605 ----- -3.936 -3.035 0.255 RESID 17 (S): -0.760 -0.198 ----- -2.405 -1.878 0.677 RESID 18 (G): -1.007 ----- ----- -2.955 ----- 0.394 RESID 19 (D): 4.056 0.259 ----- -2.148 -3.743 1.626 RESID 20 (T): -3.877 -0.937 ----- 1.415 -4.978 -0.154 RESID 21 (D): -3.162 -0.061 ----- -3.586 -3.459 0.684 RESID 22 (S): 0.738 -0.326 ----- -1.278 -2.398 -0.825 RESID 23 (F): -1.054 0.177 ----- -3.688 1.144 -0.100 RESID 24 (E): -5.832 0.024 ----- -3.384 -2.888 0.653 RESID 25 (V): 5.424 0.116 ----- -3.130 -3.947 1.223 RESID 26 (S): 0.022 -0.131 ----- -2.893 -1.943 0.487 RESID 27 (V): -4.968 0.468 ----- -3.217 0.434 -0.651 RESID 28 (S): -1.903 0.814 ----- -3.838 -1.933 0.495 RESID 29 (I): 3.938 0.838 ----- -2.971 -0.810 0.996 RESID 30 (G): -0.569 ----- ----- -2.105 ----- 0.446 RESID 31 (G): 3.856 ----- ----- -1.599 ----- 1.640 RESID 32 (A): 0.838 -0.409 ----- -1.653 -2.052 -0.426 RESID 33 (D): -0.042 -1.122 ----- -2.549 -3.451 -0.122 RESID 34 (K): -4.072 -0.314 ----- -0.492 -1.163 -0.270 RESID 35 (G): -6.327 ----- ----- -2.156 ----- 0.084 RESID 36 (G): 1.397 ----- ----- -3.474 ----- -1.275 RESID 37 (P): ----- 0.010 ----- -2.542 -3.035 ----- RESID 38 (A): 1.175 -0.262 ----- -3.287 -3.171 -0.749 RESID 39 (K): -2.177 -0.120 ----- -1.541 -1.469 -0.525 RESID 40 (L): -2.869 -0.182 ----- -2.621 -1.254 -0.826 RESID 41 (Y): -0.561 0.297 ----- -3.592 -2.942 -0.271 RESID 42 (N): -2.078 0.221 ----- -3.816 -2.910 -0.651 RESID 43 (D): -2.258 -0.411 ----- -2.484 -2.813 -0.071 RESID 44 (K): 0.874 -0.136 ----- -3.484 -3.643 -0.739 RESID 45 (G): -0.382 ----- ----- -2.285 ----- -0.031 RESID 46 (E): -0.632 -0.402 ----- -2.738 -4.135 -0.767 RESID 47 (Y): -2.239 0.452 ----- -4.569 -2.749 -0.248 RESID 48 (I): 1.040 -0.138 ----- -2.180 -2.732 0.305 RESID 49 (G): -2.227 ----- ----- -3.532 ----- -0.954 RESID 50 (D): 0.099 0.051 ----- -2.996 -4.653 -0.303 RESID 51 (S): -0.217 -0.343 ----- -2.352 -3.848 0.320 RESID 52 (Y): 0.699 -0.106 ----- -1.926 -0.762 0.433 RESID 53 (S): 7.369 -0.112 ----- -3.254 -4.502 -0.662 RESID 54 (A): 3.568 -0.447 ----- -2.228 -2.090 -0.915 RESID 55 (Q): -0.683 -0.451 ----- -1.091 -5.668 -0.462 RESID 56 (I): -3.120 0.105 ----- -2.407 -0.003 0.172 RESID 57 (R): 5.268 0.309 ----- -2.503 -1.005 1.140 RESID 58 (T): 1.541 -0.019 ----- -2.405 -4.099 -0.269 RESID 59 (A): 0.057 0.010 ----- -1.750 -1.868 -0.039 RESID 60 (T): -0.299 0.181 ----- -3.606 -2.873 0.020 RESID 61 (M): 5.980 -0.239 ----- -2.412 -5.186 -0.453 RESID 62 (S): 1.592 0.401 ----- -3.649 -1.683 -0.432 RESID 63 (C): 0.029 -0.109 ----- -2.744 -3.331 -0.002 RESID 64 (C): 1.858 0.574 ----- -3.237 -1.722 0.568 RESID 65 (T): -1.677 0.066 ----- -1.586 -2.233 0.272 RESID 66 (N): -2.233 -0.053 ----- -2.046 -4.047 0.974 RESID 67 (G): -1.098 ----- ----- -2.056 ----- -0.389 RESID 69 (A): -1.657 -0.302 ----- -1.855 -3.897 0.304 RESID 70 (F): -2.226 -0.016 ----- -5.057 -5.240 -0.057 RESID 71 (F): -4.699 -0.609 ----- -2.025 -3.172 -0.657 RESID 72 (M): 0.461 0.046 ----- -1.623 -0.959 -0.310 RESID 73 (T): 0.878 -0.185 ----- -3.123 -2.507 0.772 RESID 74 (C): -2.587 0.167 ----- -2.939 -1.212 0.262 RESID 75 (A): 9.684 0.550 ----- -4.184 -1.923 1.352 RESID 76 (G): 3.181 ----- ----- -3.050 ----- 0.730 RESID 77 (S): 1.317 -0.470 ----- -2.499 -3.950 0.066 RESID 78 (V): 5.733 -0.378 ----- -1.955 -3.219 0.515 RESID 79 (S): 0.743 0.491 ----- -4.651 -1.908 -0.075 RESID 80 (S): -1.277 -0.262 ----- -1.033 -1.762 0.240 RESID 81 (I): 1.807 0.078 ----- -2.193 -2.186 -0.233 RESID 82 (S): 1.509 -0.254 ----- -1.231 -2.671 0.586 RESID 83 (E): -1.380 -0.296 ----- -2.390 -2.937 -0.169 RESID 84 (A): -1.097 -0.505 ----- -3.038 -2.268 0.029 RESID 85 (G): 1.382 ----- ----- -2.135 ----- -0.669 RESID 86 (K): -2.041 0.315 ----- -4.558 -2.263 -0.075 RESID 87 (R): -0.941 0.840 ----- -3.157 -0.330 1.384 RESID 88 (L): 6.643 -0.502 ----- -4.445 -4.473 0.506 RESID 89 (H): 1.413 0.142 ----- -3.597 -4.501 -0.109 RESID 90 (I): -1.645 0.350 ----- -5.081 -1.492 0.790 RESID 91 (T): 1.226 0.234 ----- -2.740 -2.321 0.406 RESID 92 (V): 5.824 0.082 ----- -3.403 -1.734 -0.018 RESID 93 (I): 0.570 -0.685 ----- -1.492 -2.953 0.182 RESID 94 (G): -0.243 ----- ----- -2.397 ----- -0.301 RESID 95 (Y): 2.784 -0.038 ----- -2.402 -2.392 0.462 RESID 96 (I): -3.186 -0.208 ----- -1.510 -3.572 -0.564 RESID 97 (D): 2.463 -0.073 ----- -3.533 -3.512 0.828 RESID 98 (D): -2.720 -0.052 ----- ----- -6.403 0.039 RESID 99 (K): 0.873 -0.153 ----- -2.812 -5.046 -0.159 RESID 100 (E): 2.705 -0.154 ----- -1.950 -2.796 0.045 RESID 101 (V): -0.077 0.056 ----- -3.223 -2.332 0.245 RESID 102 (N): -2.042 -0.148 ----- -2.782 -3.064 0.017 RESID 103 (R): -1.357 -0.254 ----- -1.952 -0.651 -0.238 RESID 104 (L): 7.260 -0.559 ----- -2.015 -2.414 0.449 RESID 105 (E): 9.406 0.235 ----- -3.011 -3.299 0.067 RESID 106 (K): 5.713 -0.146 ----- -3.475 -1.810 0.227 RESID 107 (E): 2.236 0.491 ----- -3.133 -1.996 -0.151 RESID 108 (Y): 2.437 -0.100 ----- -2.161 -2.802 0.842 RESID 109 (I): 2.542 0.414 ----- -3.028 -3.935 0.012 RESID 110 (T): 2.613 0.005 ----- -2.735 -3.077 0.479 RESID 111 (D): -3.931 -0.047 ----- -4.638 -2.242 0.322 RESID 112 (G): 3.856 ----- ----- -2.161 ----- -0.152 RESID 113 (N): -0.138 -0.016 ----- -3.156 -1.689 0.106 RESID 114 (T): 3.820 0.135 ----- -0.494 -2.464 0.140 RESID 115 (L): 4.195 0.203 ----- -3.288 -0.829 0.820 RESID 116 (I): 5.357 0.029 ----- -1.680 -4.288 0.594 RESID 117 (E): 5.555 0.125 ----- -4.144 -0.017 0.554 RESID 118 (T): -0.515 -0.031 ----- -3.790 -1.547 0.351 RESID 119 (F): -5.046 -0.056 ----- -2.231 -1.589 -0.721 RESID 120 (S): 0.495 0.726 ----- -3.212 -3.471 0.150 RESID 121 (V): 3.078 -0.021 ----- -3.659 -1.433 0.236 RESID 122 (S): -4.080 0.196 ----- -3.745 -2.572 -0.128 RESID 123 (T): -1.984 -0.316 ----- -3.044 -4.822 -0.149 RESID 124 (K): -2.579 -0.251 ----- -2.436 -2.628 -0.469 RESID 125 (E): 1.141 -0.198 ----- -2.226 -4.060 0.015 DATA CS_STAT_INFO N RMS: 3.257 ppm Count: 121 Average Difference: -0.585 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 109 Average Difference: 0.037 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.848 ppm Count: 122 Average Difference: 2.666 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 3.031 ppm Count: 110 Average Difference: 2.724 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 121 Average Difference: -0.085 +/- 0.551 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.310 -1.612 RESID 2 (A): CB 16.688 16.688 20.802 -4.114 RESID 3 (S): N 113.663 113.663 115.970 -2.307 RESID 3 (S): HA 4.296 4.296 5.264 -0.968 RESID 3 (S): CA 55.573 55.573 57.628 -2.055 RESID 3 (S): CB 60.888 60.888 66.032 -5.144 RESID 3 (S): H 8.301 8.301 8.785 -0.484 RESID 4 (D): N 121.532 121.532 120.959 0.573 RESID 4 (D): HA 4.394 4.394 4.793 -0.399 RESID 4 (D): CA 51.748 51.748 53.894 -2.146 RESID 4 (D): CB 38.614 38.614 42.036 -3.422 RESID 4 (D): H 7.874 7.874 8.749 -0.875 RESID 5 (F): N 119.126 119.126 119.465 -0.339 RESID 5 (F): HA 4.535 4.535 4.723 -0.188 RESID 5 (F): CA 54.589 54.589 57.844 -3.255 RESID 5 (F): CB 37.079 37.079 40.122 -3.043 RESID 5 (F): H 7.832 7.832 7.859 -0.027 RESID 6 (Q): N 122.092 122.092 125.078 -2.986 RESID 6 (Q): HA 4.417 4.417 4.654 -0.237 RESID 6 (Q): CA 53.128 53.128 55.714 -2.586 RESID 6 (Q): CB 27.477 27.477 30.483 -3.006 RESID 6 (Q): H 8.447 8.447 8.683 -0.236 RESID 7 (T): N 114.717 114.717 113.520 1.197 RESID 7 (T): HA 5.035 5.035 4.617 0.418 RESID 7 (T): CA 57.906 57.906 60.576 -2.670 RESID 7 (T): CB 68.370 68.370 71.156 -2.785 RESID 7 (T): H 8.145 8.145 8.077 0.068 RESID 8 (G): N 111.628 111.628 109.771 1.857 RESID 8 (G): CA 43.774 43.774 44.547 -0.773 RESID 8 (G): H 9.234 9.234 8.517 0.717 RESID 9 (I): N 119.585 119.585 123.986 -4.401 RESID 9 (I): HA 3.934 3.934 4.289 -0.355 RESID 9 (I): CA 58.907 58.907 60.328 -1.421 RESID 9 (I): CB 35.738 35.738 38.450 -2.712 RESID 9 (I): H 8.603 8.603 8.179 0.424 RESID 10 (H): N 133.616 133.616 127.512 6.104 RESID 10 (H): HA 5.185 5.185 5.347 -0.162 RESID 10 (H): CA 53.587 53.587 55.208 -1.621 RESID 10 (H): CB 30.817 30.817 31.763 -0.946 RESID 10 (H): H 8.599 8.599 8.706 -0.107 RESID 11 (K): N 122.949 122.949 121.548 1.401 RESID 11 (K): HA 5.236 5.236 5.225 0.011 RESID 11 (K): CA 52.748 52.748 55.349 -2.601 RESID 11 (K): CB 35.137 35.137 36.594 -1.457 RESID 11 (K): H 8.775 8.775 8.702 0.073 RESID 12 (I): N 125.260 125.260 122.496 2.764 RESID 12 (I): HA 5.273 5.273 5.094 0.179 RESID 12 (I): CA 55.780 55.780 59.016 -3.236 RESID 12 (I): CB 38.767 38.767 42.473 -3.706 RESID 12 (I): H 8.578 8.578 9.022 -0.444 RESID 13 (V): N 126.515 126.515 124.681 1.834 RESID 13 (V): HA 4.795 4.795 4.814 -0.019 RESID 13 (V): CA 58.115 58.115 61.181 -3.066 RESID 13 (V): CB 32.948 32.948 35.050 -2.102 RESID 13 (V): H 9.052 9.052 8.571 0.481 RESID 14 (I): N 125.803 125.803 126.246 -0.443 RESID 14 (I): HA 5.008 5.008 4.983 0.025 RESID 14 (I): CA 57.539 57.539 60.033 -2.494 RESID 14 (I): CB 38.656 38.656 42.164 -3.509 RESID 14 (I): H 8.974 8.974 8.556 0.418 RESID 15 (Q): N 125.773 125.773 121.077 4.696 RESID 15 (Q): HA 5.433 5.433 5.314 0.119 RESID 15 (Q): CA 51.002 51.002 54.464 -3.462 RESID 15 (Q): CB 29.637 29.637 33.619 -3.982 RESID 15 (Q): H 9.244 9.244 8.939 0.305 RESID 16 (Q): N 119.832 119.832 117.893 1.939 RESID 16 (Q): HA 5.741 5.741 5.545 0.196 RESID 16 (Q): CA 50.572 50.572 54.426 -3.854 RESID 16 (Q): CB 30.039 30.039 33.183 -3.144 RESID 16 (Q): H 8.964 8.964 9.061 -0.097 RESID 17 (S): N 115.201 115.201 115.164 0.037 RESID 17 (S): HA 4.526 4.526 4.853 -0.327 RESID 17 (S): CA 54.831 54.831 57.872 -3.041 RESID 17 (S): CB 62.930 62.930 66.279 -3.349 RESID 17 (S): H 8.770 8.770 8.815 -0.045 RESID 18 (G): N 109.321 109.321 109.607 -0.286 RESID 18 (G): CA 41.737 41.737 44.890 -3.153 RESID 18 (G): H 8.798 8.798 8.433 0.365 RESID 19 (D): N 128.121 128.121 125.409 2.712 RESID 19 (D): HA 5.071 5.071 4.730 0.341 RESID 19 (D): CA 51.251 51.251 54.914 -3.663 RESID 19 (D): CB 37.872 37.872 39.317 -1.445 RESID 19 (D): H 9.708 9.708 8.427 1.281 RESID 20 (T): N 111.610 111.610 114.383 -2.773 RESID 20 (T): HA 3.615 3.615 4.114 -0.499 RESID 20 (T): CA 63.331 63.331 66.421 -3.090 RESID 20 (T): CB 64.873 64.873 68.533 -3.660 RESID 20 (T): H 8.136 8.136 8.425 -0.289 RESID 21 (D): N 118.304 118.304 122.229 -3.925 RESID 21 (D): HA 4.639 4.639 4.547 0.092 RESID 21 (D): CA 52.945 52.945 56.771 -3.826 RESID 21 (D): CB 37.785 37.785 40.337 -2.552 RESID 21 (D): H 8.566 8.566 8.744 -0.178 RESID 22 (S): N 114.253 114.253 114.416 -0.163 RESID 22 (S): HA 4.384 4.384 4.658 -0.274 RESID 22 (S): CA 57.170 57.170 58.831 -1.661 RESID 22 (S): CB 61.441 61.441 64.028 -2.587 RESID 22 (S): H 8.076 8.076 7.786 0.290 RESID 23 (F): N 119.853 119.853 123.313 -3.460 RESID 23 (F): HA 5.010 5.010 5.277 -0.267 RESID 23 (F): CA 53.272 53.272 54.821 -1.548 RESID 23 (F): CB 42.021 42.021 41.399 0.622 RESID 23 (F): H 7.611 7.611 8.015 -0.404 RESID 24 (E): N 119.255 119.255 129.818 -10.563 RESID 24 (E): HA 4.571 4.571 4.414 0.157 RESID 24 (E): CA 52.642 52.642 55.078 -2.436 RESID 24 (E): CB 28.881 28.881 28.770 0.111 RESID 24 (E): H 8.958 8.958 8.749 0.209 RESID 25 (V): N 130.637 130.637 125.271 5.366 RESID 25 (V): HA 4.859 4.859 3.873 0.986 RESID 25 (V): CA 58.548 58.548 62.270 -3.722 RESID 25 (V): CB 30.439 30.439 29.997 0.442 RESID 25 (V): H 9.678 9.678 7.246 2.432 RESID 26 (S): N 122.555 122.555 123.618 -1.063 RESID 26 (S): HA 5.289 5.289 4.729 0.560 RESID 26 (S): CA 54.088 54.088 57.263 -3.175 RESID 26 (S): CB 62.476 62.476 63.549 -1.073 RESID 26 (S): H 8.883 8.883 8.169 0.714 RESID 27 (V): N 113.682 113.682 123.169 -9.487 RESID 27 (V): HA 5.269 5.269 4.229 1.040 RESID 27 (V): CA 56.005 56.005 61.277 -5.272 RESID 27 (V): CB 34.158 34.158 35.810 -1.652 RESID 27 (V): H 8.493 8.493 7.834 0.659 RESID 28 (S): N 116.852 116.852 117.014 -0.162 RESID 28 (S): HA 5.410 5.410 4.938 0.472 RESID 28 (S): CA 54.633 54.633 57.816 -3.183 RESID 28 (S): CB 62.095 62.095 65.408 -3.313 RESID 28 (S): H 8.709 8.709 8.515 0.194 RESID 29 (I): N 128.765 128.765 120.514 8.251 RESID 29 (I): HA 5.224 5.224 4.849 0.375 RESID 29 (I): CA 57.247 57.247 59.425 -2.178 RESID 29 (I): CB 39.144 39.144 42.010 -2.866 RESID 29 (I): H 9.631 9.631 8.632 0.999 RESID 30 (G): N 112.478 112.478 109.420 3.058 RESID 30 (G): CA 42.140 42.140 45.347 -3.207 RESID 30 (G): H 8.095 8.095 7.697 0.398 RESID 31 (G): N 108.502 108.502 104.588 3.914 RESID 31 (G): CA 43.201 43.201 45.083 -1.882 RESID 31 (G): H 9.755 9.755 8.083 1.672 RESID 32 (A): N 122.020 122.020 120.138 1.882 RESID 32 (A): HA 4.967 4.967 4.968 -0.001 RESID 32 (A): CA 48.540 48.540 50.918 -2.378 RESID 32 (A): CB 21.078 21.078 23.029 -1.950 RESID 32 (A): H 7.338 7.338 7.270 0.068 RESID 33 (D): N 121.217 121.217 118.611 2.606 RESID 33 (D): HA 3.680 3.680 3.947 -0.267 RESID 33 (D): CA 49.520 49.520 52.042 -2.522 RESID 33 (D): CB 40.840 40.840 44.495 -3.655 RESID 33 (D): H 8.945 8.945 8.866 0.079 RESID 34 (K): N 117.693 117.693 120.698 -3.005 RESID 34 (K): HA 4.017 4.017 4.326 -0.309 RESID 34 (K): CA 56.700 56.700 56.383 0.317 RESID 34 (K): CB 29.772 29.772 31.291 -1.519 RESID 34 (K): H 8.200 8.200 8.030 0.170 RESID 35 (G): N 106.697 106.697 110.883 -4.186 RESID 35 (G): CA 42.719 42.719 44.813 -2.094 RESID 35 (G): H 8.653 8.653 8.291 0.362 RESID 36 (G): N 110.824 110.824 109.068 1.756 RESID 36 (G): CA 41.099 41.099 45.111 -4.012 RESID 36 (G): H 7.601 7.601 7.598 0.003 RESID 37 (P): HA 4.571 4.571 4.616 -0.045 RESID 37 (P): CA 60.012 60.012 62.413 -2.401 RESID 37 (P): CB 29.470 29.470 32.617 -3.147 RESID 38 (A): N 127.841 127.841 123.405 4.436 RESID 38 (A): HA 4.127 4.127 4.607 -0.480 RESID 38 (A): CA 48.117 48.117 50.605 -2.488 RESID 38 (A): CB 16.655 16.655 20.091 -3.436 RESID 38 (A): H 7.486 7.486 7.990 -0.504 RESID 39 (K): N 121.148 121.148 123.698 -2.550 RESID 39 (K): HA 4.115 4.115 4.361 -0.246 RESID 39 (K): CA 55.674 55.674 57.380 -1.706 RESID 39 (K): CB 31.223 31.223 33.374 -2.151 RESID 39 (K): H 8.042 8.042 8.536 -0.494 RESID 40 (L): N 118.817 118.817 118.943 -0.126 RESID 40 (L): HA 5.122 5.122 5.129 -0.007 RESID 40 (L): CA 50.156 50.156 53.678 -3.522 RESID 40 (L): CB 42.172 42.172 46.272 -4.100 RESID 40 (L): H 7.901 7.901 8.628 -0.727 RESID 41 (Y): N 117.843 117.843 116.802 1.041 RESID 41 (Y): HA 5.303 5.303 5.383 -0.080 RESID 41 (Y): CA 53.394 53.394 56.561 -3.167 RESID 41 (Y): CB 39.419 39.419 42.517 -3.098 RESID 41 (Y): H 9.109 9.109 8.660 0.449 RESID 42 (N): N 117.689 117.689 119.017 -1.328 RESID 42 (N): HA 4.984 4.984 4.970 0.014 RESID 42 (N): CA 48.001 48.001 51.634 -3.633 RESID 42 (N): CB 36.514 36.514 40.088 -3.574 RESID 42 (N): H 8.239 8.239 8.362 -0.123 RESID 43 (D): N 116.760 116.760 118.456 -1.696 RESID 43 (D): HA 4.170 4.170 4.534 -0.364 RESID 43 (D): CA 53.123 53.123 55.497 -2.374 RESID 43 (D): CB 37.355 37.355 40.421 -3.066 RESID 43 (D): H 8.650 8.650 8.832 -0.182 RESID 44 (K): N 118.108 118.108 117.597 0.511 RESID 44 (K): HA 4.359 4.359 4.389 -0.030 RESID 44 (K): CA 52.676 52.676 56.056 -3.380 RESID 44 (K): CB 30.170 30.170 33.307 -3.137 RESID 44 (K): H 7.505 7.505 7.657 -0.152 RESID 45 (G): N 108.163 108.163 109.182 -1.019 RESID 45 (G): CA 42.988 42.988 45.412 -2.424 RESID 45 (G): H 8.117 8.117 8.049 0.068 RESID 46 (E): N 120.173 120.173 118.653 1.520 RESID 46 (E): HA 4.345 4.345 4.393 -0.048 RESID 46 (E): CA 52.409 52.409 55.806 -3.397 RESID 46 (E): CB 27.408 27.408 30.638 -3.230 RESID 46 (E): H 7.884 7.884 7.958 -0.074 RESID 47 (Y): N 123.803 123.803 123.079 0.724 RESID 47 (Y): HA 4.351 4.351 4.100 0.251 RESID 47 (Y): CA 54.317 54.317 58.916 -4.599 RESID 47 (Y): CB 35.858 35.858 38.546 -2.688 RESID 47 (Y): H 8.710 8.710 8.845 -0.135 RESID 48 (I): N 123.458 123.458 120.261 3.197 RESID 48 (I): HA 4.173 4.173 4.582 -0.409 RESID 48 (I): CA 58.314 58.314 60.451 -2.137 RESID 48 (I): CB 36.129 36.129 38.935 -2.806 RESID 48 (I): H 8.416 8.416 8.142 0.274 RESID 49 (G): N 107.257 107.257 110.005 -2.748 RESID 49 (G): CA 41.367 41.367 45.045 -3.678 RESID 49 (G): H 5.472 5.472 7.501 -2.029 RESID 50 (D): N 116.887 116.887 115.743 1.144 RESID 50 (D): HA 5.043 5.043 4.878 0.165 RESID 50 (D): CA 50.588 50.588 53.940 -3.352 RESID 50 (D): CB 37.448 37.448 42.847 -5.399 RESID 50 (D): H 8.234 8.234 8.583 -0.349 RESID 51 (S): N 112.664 112.664 113.454 -0.790 RESID 51 (S): HA 4.439 4.439 4.746 -0.307 RESID 51 (S): CA 55.489 55.489 57.513 -2.024 RESID 51 (S): CB 61.559 61.559 64.993 -3.434 RESID 51 (S): H 7.689 7.689 7.632 0.057 RESID 52 (Y): N 122.672 122.672 120.613 2.059 RESID 52 (Y): HA 4.732 4.732 4.737 -0.005 RESID 52 (Y): CA 55.168 55.168 57.563 -2.395 RESID 52 (Y): CB 38.599 38.599 38.689 -0.090 RESID 52 (Y): H 8.231 8.231 7.705 0.526 RESID 53 (S): N 123.803 123.803 116.150 7.653 RESID 53 (S): HA 5.429 5.429 4.982 0.447 RESID 53 (S): CA 53.508 53.508 57.669 -4.161 RESID 53 (S): CB 61.674 61.674 65.279 -3.605 RESID 53 (S): H 8.008 8.008 8.563 -0.555 RESID 54 (A): N 125.516 125.516 127.978 -2.462 RESID 54 (A): HA 4.289 4.289 4.584 -0.295 RESID 54 (A): CA 49.097 49.097 51.104 -2.007 RESID 54 (A): CB 20.259 20.259 19.670 0.589 RESID 54 (A): H 8.089 8.089 8.548 -0.459 RESID 55 (Q): N 118.838 118.838 125.741 -6.903 RESID 55 (Q): HA 4.975 4.975 4.500 0.475 RESID 55 (Q): CA 52.306 52.306 55.948 -3.642 RESID 55 (Q): CB 26.138 26.138 29.667 -3.529 RESID 55 (Q): H 8.100 8.100 8.576 -0.476 RESID 56 (I): N 124.748 124.748 124.493 0.255 RESID 56 (I): HA 4.246 4.246 4.226 0.020 RESID 56 (I): CA 57.529 57.529 60.311 -2.782 RESID 56 (I): CB 34.915 34.915 37.206 -2.291 RESID 56 (I): H 8.910 8.910 8.537 0.373 RESID 57 (R): N 127.183 127.183 123.957 3.226 RESID 57 (R): HA 4.777 4.777 4.574 0.203 RESID 57 (R): CA 52.455 52.455 55.826 -3.371 RESID 57 (R): CB 28.839 28.839 30.866 -2.027 RESID 57 (R): H 8.979 8.979 8.709 0.270 RESID 58 (T): N 109.995 109.995 108.842 1.153 RESID 58 (T): HA 4.529 4.529 4.728 -0.199 RESID 58 (T): CA 57.124 57.124 60.157 -3.033 RESID 58 (T): CB 68.143 68.143 72.168 -4.025 RESID 58 (T): H 7.150 7.150 7.842 -0.692 RESID 59 (A): N 123.143 123.143 122.705 0.438 RESID 59 (A): HA 4.167 4.167 4.272 -0.105 RESID 59 (A): CA 52.603 52.603 54.177 -1.574 RESID 59 (A): CB 16.910 16.910 19.086 -2.176 RESID 59 (A): H 8.531 8.531 8.601 -0.070 RESID 60 (T): N 105.988 105.988 107.007 -1.019 RESID 60 (T): HA 5.471 5.471 5.321 0.150 RESID 60 (T): CA 56.904 56.904 60.658 -3.754 RESID 60 (T): CB 69.111 69.111 71.802 -2.691 RESID 60 (T): H 7.521 7.521 7.545 -0.024 RESID 61 (M): N 124.706 124.706 120.045 4.661 RESID 61 (M): HA 4.641 4.641 4.995 -0.354 RESID 61 (M): CA 52.883 52.883 53.749 -0.866 RESID 61 (M): CB 32.345 32.345 37.632 -5.287 RESID 61 (M): H 8.758 8.758 9.314 -0.556 RESID 62 (S): N 117.004 117.004 115.478 1.526 RESID 62 (S): HA 5.551 5.551 5.276 0.275 RESID 62 (S): CA 54.255 54.255 57.824 -3.569 RESID 62 (S): CB 64.130 64.130 66.000 -1.870 RESID 62 (S): H 8.164 8.164 8.515 -0.351 RESID 63 (C): N 120.270 120.270 118.906 1.364 RESID 63 (C): HA 5.075 5.075 5.047 0.028 RESID 63 (C): CA 54.676 54.676 57.469 -2.793 RESID 63 (C): CB 28.679 28.679 31.820 -3.141 RESID 63 (C): H 8.537 8.537 8.713 -0.176 RESID 64 (C): N 120.868 120.868 118.764 2.104 RESID 64 (C): HA 5.918 5.918 5.430 0.488 RESID 64 (C): CA 53.204 53.204 55.846 -2.642 RESID 64 (C): CB 30.216 30.216 32.131 -1.915 RESID 64 (C): H 9.307 9.307 8.815 0.492 RESID 65 (T): N 109.830 109.830 113.265 -3.435 RESID 65 (T): HA 5.426 5.426 4.937 0.489 RESID 65 (T): CA 58.465 58.465 60.127 -1.661 RESID 65 (T): CB 69.665 69.665 71.024 -1.359 RESID 65 (T): H 8.447 8.447 8.065 0.382 RESID 66 (N): N 114.459 114.459 120.248 -5.789 RESID 66 (N): HA 4.656 4.656 4.649 0.007 RESID 66 (N): CA 49.879 49.879 53.585 -3.706 RESID 66 (N): CB 36.267 36.267 39.496 -3.229 RESID 66 (N): H 9.300 9.300 8.732 0.568 RESID 67 (G): N 103.647 103.647 105.956 -2.309 RESID 67 (G): CA 43.796 43.796 45.450 -1.655 RESID 67 (G): H 8.237 8.237 8.831 -0.594 RESID 69 (A): N 121.911 121.911 124.633 -2.722 RESID 69 (A): HA 4.244 4.244 4.364 -0.120 RESID 69 (A): CA 49.758 49.758 51.761 -2.003 RESID 69 (A): CB 17.376 17.376 21.545 -4.169 RESID 69 (A): H 7.677 7.677 7.696 -0.019 RESID 70 (F): N 114.118 114.118 115.743 -1.625 RESID 70 (F): HA 4.965 4.965 5.186 -0.221 RESID 70 (F): CA 53.129 53.129 56.325 -3.196 RESID 70 (F): CB 37.917 37.917 42.839 -4.922 RESID 70 (F): H 8.549 8.549 8.803 -0.254 RESID 71 (F): N 110.252 110.252 114.623 -4.371 RESID 71 (F): HA 4.247 4.247 4.279 -0.032 RESID 71 (F): CA 54.475 54.475 55.890 -1.415 RESID 71 (F): CB 38.123 38.123 40.975 -2.852 RESID 71 (F): H 6.617 6.617 7.082 -0.465 RESID 72 (M): N 118.637 118.637 118.078 0.559 RESID 72 (M): HA 4.800 4.800 4.901 -0.101 RESID 72 (M): CA 53.108 53.108 54.081 -0.973 RESID 72 (M): CB 35.826 35.826 36.900 -1.074 RESID 72 (M): H 8.162 8.162 8.586 -0.424 RESID 73 (T): N 117.278 117.278 115.917 1.361 RESID 73 (T): HA 5.018 5.018 5.142 -0.124 RESID 73 (T): CA 58.316 58.316 61.240 -2.924 RESID 73 (T): CB 69.118 69.118 71.554 -2.436 RESID 73 (T): H 9.220 9.220 8.668 0.552 RESID 74 (C): N 124.101 124.101 124.931 -0.830 RESID 74 (C): HA 5.076 5.076 5.151 -0.075 RESID 74 (C): CA 54.219 54.219 56.798 -2.579 RESID 74 (C): CB 27.012 27.012 27.357 -0.345 RESID 74 (C): H 8.958 8.958 8.221 0.737 RESID 75 (A): N 132.901 132.901 123.797 9.104 RESID 75 (A): HA 4.975 4.975 4.315 0.660 RESID 75 (A): CA 47.826 47.826 52.342 -4.516 RESID 75 (A): CB 18.111 18.111 19.564 -1.453 RESID 75 (A): H 8.834 8.834 7.458 1.376 RESID 76 (G): N 110.691 110.691 109.222 1.469 RESID 76 (G): CA 41.784 41.784 44.133 -2.349 RESID 76 (G): H 8.265 8.265 8.291 -0.026 RESID 77 (S): N 115.145 115.145 114.958 0.187 RESID 77 (S): HA 4.980 4.980 5.197 -0.217 RESID 77 (S): CA 54.022 54.022 57.429 -3.407 RESID 77 (S): CB 62.987 62.987 66.447 -3.460 RESID 77 (S): H 8.723 8.723 8.920 -0.197 RESID 78 (V): N 124.775 124.775 124.938 -0.163 RESID 78 (V): HA 4.634 4.634 4.427 0.207 RESID 78 (V): CA 58.437 58.437 62.178 -3.741 RESID 78 (V): CB 32.177 32.177 32.764 -0.587 RESID 78 (V): H 8.963 8.963 8.947 0.016 RESID 79 (S): N 118.951 118.951 119.859 -0.908 RESID 79 (S): HA 5.619 5.619 4.885 0.734 RESID 79 (S): CA 53.011 53.011 57.124 -4.113 RESID 79 (S): CB 64.197 64.197 65.266 -1.069 RESID 79 (S): H 8.661 8.661 8.389 0.272 RESID 80 (S): N 114.750 114.750 116.547 -1.797 RESID 80 (S): HA 4.439 4.439 4.955 -0.516 RESID 80 (S): CA 56.198 56.198 57.390 -1.192 RESID 80 (S): CB 63.490 63.490 65.693 -2.203 RESID 80 (S): H 8.563 8.563 8.657 -0.094 RESID 81 (I): N 120.003 120.003 121.157 -1.154 RESID 81 (I): HA 4.576 4.576 4.584 -0.008 RESID 81 (I): CA 57.951 57.951 59.944 -1.993 RESID 81 (I): CB 36.011 36.011 37.927 -1.916 RESID 81 (I): H 8.366 8.366 8.772 -0.406 RESID 82 (S): N 119.139 119.139 118.105 1.034 RESID 82 (S): HA 4.158 4.158 4.515 -0.357 RESID 82 (S): CA 56.910 56.910 57.875 -0.965 RESID 82 (S): CB 62.055 62.055 64.489 -2.434 RESID 82 (S): H 8.204 8.204 7.639 0.565 RESID 83 (E): N 118.350 118.350 119.727 -1.377 RESID 83 (E): HA 4.133 4.133 4.333 -0.200 RESID 83 (E): CA 53.267 53.267 55.912 -2.645 RESID 83 (E): CB 27.763 27.763 30.497 -2.734 RESID 83 (E): H 8.381 8.381 8.665 -0.284 RESID 84 (A): N 121.665 121.665 123.056 -1.391 RESID 84 (A): HA 3.542 3.542 3.980 -0.438 RESID 84 (A): CA 50.621 50.621 53.743 -3.122 RESID 84 (A): CB 16.540 16.540 18.636 -2.096 RESID 84 (A): H 8.482 8.482 8.435 0.047 RESID 85 (G): N 108.356 108.356 109.458 -1.102 RESID 85 (G): CA 42.955 42.955 45.123 -2.168 RESID 85 (G): H 8.078 8.078 8.677 -0.599 RESID 86 (K): N 121.491 121.491 121.008 0.483 RESID 86 (K): HA 4.638 4.638 4.406 0.232 RESID 86 (K): CA 51.073 51.073 56.465 -5.392 RESID 86 (K): CB 29.750 29.750 33.034 -3.284 RESID 86 (K): H 8.225 8.225 7.820 0.405 RESID 87 (R): N 121.874 121.874 116.923 4.951 RESID 87 (R): HA 5.673 5.673 5.540 0.133 RESID 87 (R): CA 52.139 52.139 54.548 -2.409 RESID 87 (R): CB 32.163 32.163 34.396 -2.233 RESID 87 (R): H 9.979 9.979 9.251 0.729 RESID 88 (L): N 125.264 125.264 119.185 6.079 RESID 88 (L): HA 4.562 4.562 5.117 -0.555 RESID 88 (L): CA 50.284 50.284 55.145 -4.861 RESID 88 (L): CB 42.309 42.309 47.021 -4.712 RESID 88 (L): H 8.756 8.756 8.286 0.470 RESID 89 (H): N 125.453 125.453 121.926 3.527 RESID 89 (H): HA 5.188 5.188 5.253 -0.065 RESID 89 (H): CA 51.389 51.389 55.255 -3.866 RESID 89 (H): CB 27.731 27.731 32.955 -5.224 RESID 89 (H): H 8.910 8.910 8.758 0.152 RESID 90 (I): N 126.486 126.486 127.763 -1.277 RESID 90 (I): HA 5.020 5.020 4.834 0.186 RESID 90 (I): CA 55.642 55.642 60.188 -4.546 RESID 90 (I): CB 38.696 38.696 41.109 -2.413 RESID 90 (I): H 8.689 8.689 8.762 -0.073 RESID 91 (T): N 123.200 123.200 121.505 1.695 RESID 91 (T): HA 5.017 5.017 4.923 0.094 RESID 91 (T): CA 58.555 58.555 61.497 -2.942 RESID 91 (T): CB 68.702 68.702 70.825 -2.123 RESID 91 (T): H 8.636 8.636 8.588 0.048 RESID 92 (V): N 127.071 127.071 122.714 4.357 RESID 92 (V): HA 5.018 5.018 4.908 0.110 RESID 92 (V): CA 57.969 57.969 61.377 -3.408 RESID 92 (V): CB 31.323 31.323 33.277 -1.954 RESID 92 (V): H 9.162 9.162 9.197 -0.035 RESID 93 (I): N 127.095 127.095 125.691 1.404 RESID 93 (I): HA 4.461 4.461 5.067 -0.606 RESID 93 (I): CA 57.972 57.972 59.379 -1.407 RESID 93 (I): CB 38.929 38.929 42.413 -3.483 RESID 93 (I): H 9.313 9.313 8.638 0.675 RESID 94 (G): N 111.893 111.893 109.961 1.932 RESID 94 (G): CA 41.781 41.781 44.123 -2.342 RESID 94 (G): H 8.577 8.577 8.449 0.128 RESID 95 (Y): N 123.099 123.099 119.103 3.996 RESID 95 (Y): HA 5.399 5.399 5.612 -0.213 RESID 95 (Y): CA 54.052 54.052 56.538 -2.486 RESID 95 (Y): CB 41.285 41.285 43.643 -2.358 RESID 95 (Y): H 9.640 9.640 9.262 0.378 RESID 96 (I): N 116.705 116.705 119.264 -2.559 RESID 96 (I): HA 4.208 4.208 4.669 -0.461 RESID 96 (I): CA 58.977 58.977 60.496 -1.519 RESID 96 (I): CB 37.245 37.245 42.433 -5.188 RESID 96 (I): H 8.270 8.270 8.847 -0.577 RESID 97 (D): N 130.442 130.442 128.391 2.051 RESID 97 (D): HA 4.165 4.165 4.221 -0.056 RESID 97 (D): CA 53.736 53.736 55.592 -1.856 RESID 97 (D): CB 36.870 36.870 40.044 -3.174 RESID 97 (D): H 9.849 9.849 8.903 0.946 RESID 98 (D): N 114.957 114.957 116.635 -1.678 RESID 98 (D): HA 4.694 4.694 4.331 0.363 RESID 98 (D): CB 36.266 36.266 40.530 -4.264 RESID 98 (D): H 8.355 8.355 8.747 -0.392 RESID 99 (K): N 121.680 121.680 118.520 3.160 RESID 99 (K): HA 4.590 4.590 4.727 -0.137 RESID 99 (K): CA 52.354 52.354 54.268 -1.914 RESID 99 (K): CB 30.958 30.958 35.264 -4.306 RESID 99 (K): H 8.049 8.049 7.993 0.056 RESID 100 (E): N 127.574 127.574 123.684 3.890 RESID 100 (E): HA 3.804 3.804 4.254 -0.450 RESID 100 (E): CA 54.562 54.562 55.949 -1.387 RESID 100 (E): CB 26.808 26.808 29.972 -3.164 RESID 100 (E): H 8.839 8.839 8.767 0.072 RESID 101 (V): N 120.606 120.606 121.507 -0.901 RESID 101 (V): HA 4.534 4.534 4.510 0.024 RESID 101 (V): CA 58.379 58.379 61.694 -3.315 RESID 101 (V): CB 31.223 31.223 33.363 -2.140 RESID 101 (V): H 8.997 8.997 8.592 0.405 RESID 102 (N): N 118.568 118.568 119.776 -1.208 RESID 102 (N): HA 4.782 4.782 4.854 -0.072 RESID 102 (N): CA 50.154 50.154 53.255 -3.101 RESID 102 (N): CB 38.848 38.848 41.644 -2.796 RESID 102 (N): H 7.598 7.598 7.603 -0.005 RESID 103 (R): N 120.366 120.366 120.462 -0.096 RESID 103 (R): HA 5.051 5.051 5.188 -0.137 RESID 103 (R): CA 52.900 52.900 55.396 -2.496 RESID 103 (R): CB 31.710 31.710 31.933 -0.223 RESID 103 (R): H 8.155 8.155 8.412 -0.257 RESID 104 (L): N 128.859 128.859 120.253 8.606 RESID 104 (L): HA 4.553 4.553 5.051 -0.498 RESID 104 (L): CA 51.272 51.272 53.537 -2.265 RESID 104 (L): CB 43.549 43.549 45.908 -2.359 RESID 104 (L): H 9.271 9.271 8.892 0.379 RESID 105 (E): N 125.663 125.663 118.856 6.807 RESID 105 (E): HA 5.179 5.179 5.155 0.024 RESID 105 (E): CA 51.966 51.966 55.050 -3.084 RESID 105 (E): CB 29.358 29.358 33.190 -3.832 RESID 105 (E): H 8.346 8.346 8.429 -0.083 RESID 106 (K): N 123.659 123.659 119.481 4.178 RESID 106 (K): HA 4.281 4.281 4.357 -0.076 RESID 106 (K): CA 51.118 51.118 55.084 -3.966 RESID 106 (K): CB 34.761 34.761 36.431 -1.670 RESID 106 (K): H 8.526 8.526 8.341 0.185 RESID 107 (E): N 121.917 121.917 121.479 0.438 RESID 107 (E): HA 4.949 4.949 4.639 0.309 RESID 107 (E): CA 51.404 51.404 55.609 -4.205 RESID 107 (E): CB 29.906 29.906 31.253 -1.347 RESID 107 (E): H 7.773 7.773 8.040 -0.267 RESID 108 (Y): N 124.981 124.981 124.393 0.588 RESID 108 (Y): HA 4.720 4.720 4.743 -0.023 RESID 108 (Y): CA 54.188 54.188 56.603 -2.415 RESID 108 (Y): CB 39.101 39.101 41.612 -2.511 RESID 108 (Y): H 9.031 9.031 8.062 0.969 RESID 109 (I): N 121.680 121.680 119.535 2.145 RESID 109 (I): HA 5.471 5.471 4.970 0.501 RESID 109 (I): CA 56.592 56.592 59.880 -3.288 RESID 109 (I): CB 38.728 38.728 42.860 -4.132 RESID 109 (I): H 8.475 8.475 8.282 0.193 RESID 110 (T): N 117.537 117.537 113.864 3.673 RESID 110 (T): HA 4.521 4.521 4.668 -0.147 RESID 110 (T): CA 59.337 59.337 60.948 -1.611 RESID 110 (T): CB 67.143 67.143 70.761 -3.618 RESID 110 (T): H 9.180 9.180 8.472 0.708 RESID 111 (D): N 122.428 122.428 123.495 -1.067 RESID 111 (D): HA 4.721 4.721 4.778 -0.057 RESID 111 (D): CA 50.135 50.135 53.934 -3.799 RESID 111 (D): CB 39.613 39.613 41.017 -1.404 RESID 111 (D): H 9.342 9.342 8.891 0.451 RESID 112 (G): N 110.714 110.714 106.980 3.734 RESID 112 (G): CA 43.084 43.084 45.103 -2.019 RESID 112 (G): H 8.333 8.333 8.342 -0.009 RESID 113 (N): N 119.462 119.462 118.917 0.545 RESID 113 (N): HA 4.926 4.926 4.766 0.160 RESID 113 (N): CA 49.373 49.373 52.765 -3.392 RESID 113 (N): CB 37.377 37.377 38.624 -1.247 RESID 113 (N): H 8.210 8.210 7.873 0.337 RESID 114 (T): N 117.962 117.962 112.789 5.173 RESID 114 (T): HA 4.136 4.136 4.144 -0.008 RESID 114 (T): CA 62.066 62.066 62.286 -0.220 RESID 114 (T): CB 66.489 66.489 68.852 -2.363 RESID 114 (T): H 8.436 8.436 8.348 0.088 RESID 115 (L): N 132.998 132.998 128.839 4.159 RESID 115 (L): HA 4.607 4.607 4.360 0.247 RESID 115 (L): CA 52.335 52.335 55.773 -3.438 RESID 115 (L): CB 41.546 41.546 42.901 -1.355 RESID 115 (L): H 8.789 8.789 7.974 0.815 RESID 116 (I): N 126.586 126.586 124.017 2.569 RESID 116 (I): HA 4.784 4.784 4.842 -0.058 RESID 116 (I): CA 58.270 58.270 60.270 -2.000 RESID 116 (I): CB 37.909 37.909 42.360 -4.451 RESID 116 (I): H 8.637 8.637 8.109 0.528 RESID 117 (E): N 127.084 127.084 122.336 4.748 RESID 117 (E): HA 4.830 4.830 4.768 0.062 RESID 117 (E): CA 51.847 51.847 54.671 -2.824 RESID 117 (E): CB 32.299 32.299 34.553 -2.254 RESID 117 (E): H 8.933 8.933 8.684 0.249 RESID 118 (T): N 110.826 110.826 112.196 -1.370 RESID 118 (T): HA 5.190 5.190 5.357 -0.167 RESID 118 (T): CA 57.036 57.036 60.691 -3.655 RESID 118 (T): CB 69.888 69.888 71.554 -1.666 RESID 118 (T): H 8.664 8.664 8.491 0.173 RESID 119 (F): N 115.915 115.915 116.462 -0.547 RESID 119 (F): HA 4.999 4.999 5.065 -0.066 RESID 119 (F): CA 53.804 53.804 56.957 -3.153 RESID 119 (F): CB 39.787 39.787 41.095 -1.308 RESID 119 (F): H 8.087 8.087 8.560 -0.473 RESID 120 (S): N 114.953 114.953 114.465 0.488 RESID 120 (S): HA 5.383 5.383 4.697 0.686 RESID 120 (S): CA 55.192 55.192 58.341 -3.149 RESID 120 (S): CB 62.113 62.113 65.650 -3.537 RESID 120 (S): H 8.627 8.627 8.414 0.213 RESID 121 (V): N 124.122 124.122 121.452 2.670 RESID 121 (V): HA 4.349 4.349 4.460 -0.111 RESID 121 (V): CA 59.005 59.005 62.437 -3.432 RESID 121 (V): CB 34.127 34.127 35.388 -1.261 RESID 121 (V): H 8.866 8.866 8.473 0.393 RESID 122 (S): N 119.703 119.703 121.845 -2.142 RESID 122 (S): HA 5.598 5.598 5.288 0.310 RESID 122 (S): CA 53.065 53.065 57.056 -3.991 RESID 122 (S): CB 63.442 63.442 64.917 -1.475 RESID 122 (S): H 8.334 8.334 8.418 -0.084 RESID 123 (T): N 113.276 113.276 114.050 -0.774 RESID 123 (T): HA 4.093 4.093 4.483 -0.390 RESID 123 (T): CA 60.143 60.143 61.518 -1.375 RESID 123 (T): CB 64.437 64.437 68.463 -4.026 RESID 123 (T): H 8.898 8.898 9.092 -0.194 RESID 124 (K): N 119.191 119.191 120.005 -0.814 RESID 124 (K): HA 4.324 4.324 4.433 -0.109 RESID 124 (K): CA 53.486 53.486 56.601 -3.115 RESID 124 (K): CB 32.376 32.376 35.908 -3.532 RESID 124 (K): H 7.569 7.569 7.333 0.236 RESID 125 (E): N 124.243 124.243 122.982 1.261 RESID 125 (E): HA 4.255 4.255 4.484 -0.229 RESID 125 (E): CA 53.830 53.830 55.841 -2.011 RESID 125 (E): CB 27.674 27.674 30.810 -3.136 RESID 125 (E): H 8.359 8.359 8.366 -0.007 N HA C CA CB H RESID 3 (S): -2.307 -0.968 ----- -2.055 -5.144 -0.484 RESID 4 (D): 0.573 -0.399 ----- -2.146 -3.422 -0.875 RESID 5 (F): -0.339 -0.188 ----- -3.255 -3.043 -0.027 RESID 6 (Q): -2.986 -0.237 ----- -2.586 -3.006 -0.236 RESID 7 (T): 1.197 0.418 ----- -2.670 -2.785 0.068 RESID 8 (G): 1.857 ----- ----- -0.773 ----- 0.717 RESID 9 (I): -4.401 -0.355 ----- -1.421 -2.712 0.424 RESID 10 (H): 6.104 -0.162 ----- -1.621 -0.946 -0.107 RESID 11 (K): 1.401 0.011 ----- -2.601 -1.457 0.073 RESID 12 (I): 2.764 0.179 ----- -3.236 -3.706 -0.444 RESID 13 (V): 1.834 -0.019 ----- -3.066 -2.102 0.481 RESID 14 (I): -0.443 0.025 ----- -2.494 -3.509 0.418 RESID 15 (Q): 4.696 0.119 ----- -3.462 -3.982 0.305 RESID 16 (Q): 1.939 0.196 ----- -3.854 -3.144 -0.097 RESID 17 (S): 0.037 -0.327 ----- -3.041 -3.349 -0.045 RESID 18 (G): -0.286 ----- ----- -3.153 ----- 0.365 RESID 19 (D): 2.712 0.341 ----- -3.663 -1.445 1.281 RESID 20 (T): -2.773 -0.499 ----- -3.090 -3.660 -0.289 RESID 21 (D): -3.925 0.092 ----- -3.826 -2.552 -0.178 RESID 22 (S): -0.163 -0.274 ----- -1.661 -2.587 0.290 RESID 23 (F): -3.460 -0.267 ----- -1.548 0.622 -0.404 RESID 24 (E): -10.563 0.157 ----- -2.436 0.111 0.209 RESID 25 (V): 5.366 0.986 ----- -3.722 0.442 2.432 RESID 26 (S): -1.063 0.560 ----- -3.175 -1.073 0.714 RESID 27 (V): -9.487 1.040 ----- -5.272 -1.652 0.659 RESID 28 (S): -0.162 0.472 ----- -3.183 -3.313 0.194 RESID 29 (I): 8.251 0.375 ----- -2.178 -2.866 0.999 RESID 30 (G): 3.058 ----- ----- -3.207 ----- 0.398 RESID 31 (G): 3.914 ----- ----- -1.882 ----- 1.672 RESID 32 (A): 1.882 -0.001 ----- -2.378 -1.950 0.068 RESID 33 (D): 2.606 -0.267 ----- -2.522 -3.655 0.079 RESID 34 (K): -3.005 -0.309 ----- 0.317 -1.519 0.170 RESID 35 (G): -4.186 ----- ----- -2.094 ----- 0.362 RESID 36 (G): 1.756 ----- ----- -4.012 ----- 0.003 RESID 37 (P): ----- -0.045 ----- -2.401 -3.147 ----- RESID 38 (A): 4.436 -0.480 ----- -2.488 -3.436 -0.504 RESID 39 (K): -2.550 -0.246 ----- -1.706 -2.151 -0.494 RESID 40 (L): -0.126 -0.007 ----- -3.522 -4.100 -0.727 RESID 41 (Y): 1.041 -0.080 ----- -3.167 -3.098 0.449 RESID 42 (N): -1.328 0.014 ----- -3.633 -3.574 -0.123 RESID 43 (D): -1.696 -0.364 ----- -2.374 -3.066 -0.182 RESID 44 (K): 0.511 -0.030 ----- -3.380 -3.137 -0.152 RESID 45 (G): -1.019 ----- ----- -2.424 ----- 0.068 RESID 46 (E): 1.520 -0.048 ----- -3.397 -3.230 -0.074 RESID 47 (Y): 0.724 0.251 ----- -4.599 -2.688 -0.135 RESID 48 (I): 3.197 -0.409 ----- -2.137 -2.806 0.274 RESID 49 (G): -2.748 ----- ----- -3.678 ----- -2.029 RESID 50 (D): 1.144 0.165 ----- -3.352 -5.399 -0.349 RESID 51 (S): -0.790 -0.307 ----- -2.024 -3.434 0.057 RESID 52 (Y): 2.059 -0.005 ----- -2.395 -0.090 0.526 RESID 53 (S): 7.653 0.447 ----- -4.161 -3.605 -0.555 RESID 54 (A): -2.462 -0.295 ----- -2.007 0.589 -0.459 RESID 55 (Q): -6.903 0.475 ----- -3.642 -3.529 -0.476 RESID 56 (I): 0.255 0.020 ----- -2.782 -2.291 0.373 RESID 57 (R): 3.226 0.203 ----- -3.371 -2.027 0.270 RESID 58 (T): 1.153 -0.199 ----- -3.033 -4.025 -0.692 RESID 59 (A): 0.438 -0.105 ----- -1.574 -2.176 -0.070 RESID 60 (T): -1.019 0.150 ----- -3.754 -2.691 -0.024 RESID 61 (M): 4.661 -0.354 ----- -0.866 -5.287 -0.556 RESID 62 (S): 1.526 0.275 ----- -3.569 -1.870 -0.351 RESID 63 (C): 1.364 0.028 ----- -2.793 -3.141 -0.176 RESID 64 (C): 2.104 0.488 ----- -2.642 -1.915 0.492 RESID 65 (T): -3.435 0.489 ----- -1.661 -1.359 0.382 RESID 66 (N): -5.789 0.007 ----- -3.706 -3.229 0.568 RESID 67 (G): -2.309 ----- ----- -1.655 ----- -0.594 RESID 69 (A): -2.722 -0.120 ----- -2.003 -4.169 -0.019 RESID 70 (F): -1.625 -0.221 ----- -3.196 -4.922 -0.254 RESID 71 (F): -4.371 -0.032 ----- -1.415 -2.852 -0.465 RESID 72 (M): 0.559 -0.101 ----- -0.973 -1.074 -0.424 RESID 73 (T): 1.361 -0.124 ----- -2.924 -2.436 0.552 RESID 74 (C): -0.830 -0.075 ----- -2.579 -0.345 0.737 RESID 75 (A): 9.104 0.660 ----- -4.516 -1.453 1.376 RESID 76 (G): 1.469 ----- ----- -2.349 ----- -0.026 RESID 77 (S): 0.187 -0.217 ----- -3.407 -3.460 -0.197 RESID 78 (V): -0.163 0.207 ----- -3.741 -0.587 0.016 RESID 79 (S): -0.908 0.734 ----- -4.113 -1.069 0.272 RESID 80 (S): -1.797 -0.516 ----- -1.192 -2.203 -0.094 RESID 81 (I): -1.154 -0.008 ----- -1.993 -1.916 -0.406 RESID 82 (S): 1.034 -0.357 ----- -0.965 -2.434 0.565 RESID 83 (E): -1.377 -0.200 ----- -2.645 -2.734 -0.284 RESID 84 (A): -1.391 -0.438 ----- -3.122 -2.096 0.047 RESID 85 (G): -1.102 ----- ----- -2.168 ----- -0.599 RESID 86 (K): 0.483 0.232 ----- -5.392 -3.284 0.405 RESID 87 (R): 4.951 0.133 ----- -2.409 -2.233 0.729 RESID 88 (L): 6.079 -0.555 ----- -4.861 -4.712 0.470 RESID 89 (H): 3.527 -0.065 ----- -3.866 -5.224 0.152 RESID 90 (I): -1.277 0.186 ----- -4.546 -2.413 -0.073 RESID 91 (T): 1.695 0.094 ----- -2.942 -2.123 0.048 RESID 92 (V): 4.357 0.110 ----- -3.408 -1.954 -0.035 RESID 93 (I): 1.404 -0.606 ----- -1.407 -3.483 0.675 RESID 94 (G): 1.932 ----- ----- -2.342 ----- 0.128 RESID 95 (Y): 3.996 -0.213 ----- -2.486 -2.358 0.378 RESID 96 (I): -2.559 -0.461 ----- -1.519 -5.188 -0.577 RESID 97 (D): 2.051 -0.056 ----- -1.856 -3.174 0.946 RESID 98 (D): -1.678 0.363 ----- ----- -4.264 -0.392 RESID 99 (K): 3.160 -0.137 ----- -1.914 -4.306 0.056 RESID 100 (E): 3.890 -0.450 ----- -1.387 -3.164 0.072 RESID 101 (V): -0.901 0.024 ----- -3.315 -2.140 0.405 RESID 102 (N): -1.208 -0.072 ----- -3.101 -2.796 -0.005 RESID 103 (R): -0.096 -0.137 ----- -2.496 -0.223 -0.257 RESID 104 (L): 8.606 -0.498 ----- -2.265 -2.359 0.379 RESID 105 (E): 6.807 0.024 ----- -3.084 -3.832 -0.083 RESID 106 (K): 4.178 -0.076 ----- -3.966 -1.670 0.185 RESID 107 (E): 0.438 0.309 ----- -4.205 -1.347 -0.267 RESID 108 (Y): 0.588 -0.023 ----- -2.415 -2.511 0.969 RESID 109 (I): 2.145 0.501 ----- -3.288 -4.132 0.193 RESID 110 (T): 3.673 -0.147 ----- -1.611 -3.618 0.708 RESID 111 (D): -1.067 -0.057 ----- -3.799 -1.404 0.451 RESID 112 (G): 3.734 ----- ----- -2.019 ----- -0.009 RESID 113 (N): 0.545 0.160 ----- -3.392 -1.247 0.337 RESID 114 (T): 5.173 -0.008 ----- -0.220 -2.363 0.088 RESID 115 (L): 4.159 0.247 ----- -3.438 -1.355 0.815 RESID 116 (I): 2.569 -0.058 ----- -2.000 -4.451 0.528 RESID 117 (E): 4.748 0.062 ----- -2.824 -2.254 0.249 RESID 118 (T): -1.370 -0.167 ----- -3.655 -1.666 0.173 RESID 119 (F): -0.547 -0.066 ----- -3.153 -1.308 -0.473 RESID 120 (S): 0.488 0.686 ----- -3.149 -3.537 0.213 RESID 121 (V): 2.670 -0.111 ----- -3.432 -1.261 0.393 RESID 122 (S): -2.142 0.310 ----- -3.991 -1.475 -0.084 RESID 123 (T): -0.774 -0.390 ----- -1.375 -4.026 -0.194 RESID 124 (K): -0.814 -0.109 ----- -3.115 -3.532 0.236 RESID 125 (E): 1.261 -0.229 ----- -2.011 -3.136 -0.007 DATA CS_STAT_INFO N RMS: 3.327 ppm Count: 121 Average Difference: -0.648 +/- 3.277 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 109 Average Difference: 0.012 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.929 ppm Count: 122 Average Difference: 2.749 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 2.941 ppm Count: 110 Average Difference: 2.643 +/- 1.295 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 121 Average Difference: -0.105 +/- 0.535 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.772 -1.074 RESID 2 (A): CB 16.688 16.688 20.264 -3.576 RESID 3 (S): N 113.663 113.663 115.456 -1.793 RESID 3 (S): HA 4.296 4.296 4.559 -0.263 RESID 3 (S): CA 55.573 55.573 58.374 -2.801 RESID 3 (S): CB 60.888 60.888 63.467 -2.579 RESID 3 (S): H 8.301 8.301 8.711 -0.410 RESID 4 (D): N 121.532 121.532 121.125 0.407 RESID 4 (D): HA 4.394 4.394 4.751 -0.357 RESID 4 (D): CA 51.748 51.748 53.492 -1.744 RESID 4 (D): CB 38.614 38.614 40.840 -2.226 RESID 4 (D): H 7.874 7.874 8.270 -0.396 RESID 5 (F): N 119.126 119.126 122.359 -3.233 RESID 5 (F): HA 4.535 4.535 4.778 -0.243 RESID 5 (F): CA 54.589 54.589 56.390 -1.801 RESID 5 (F): CB 37.079 37.079 38.307 -1.228 RESID 5 (F): H 7.832 7.832 8.385 -0.553 RESID 6 (Q): N 122.092 122.092 120.377 1.715 RESID 6 (Q): HA 4.417 4.417 4.724 -0.307 RESID 6 (Q): CA 53.128 53.128 55.131 -2.003 RESID 6 (Q): CB 27.477 27.477 29.833 -2.356 RESID 6 (Q): H 8.447 8.447 7.709 0.738 RESID 7 (T): N 114.717 114.717 112.379 2.338 RESID 7 (T): HA 5.035 5.035 4.956 0.079 RESID 7 (T): CA 57.906 57.906 59.634 -1.728 RESID 7 (T): CB 68.370 68.370 71.711 -3.341 RESID 7 (T): H 8.145 8.145 8.093 0.052 RESID 8 (G): N 111.628 111.628 108.421 3.207 RESID 8 (G): CA 43.774 43.774 45.232 -1.458 RESID 8 (G): H 9.234 9.234 8.667 0.567 RESID 9 (I): N 119.585 119.585 122.290 -2.705 RESID 9 (I): HA 3.934 3.934 4.489 -0.555 RESID 9 (I): CA 58.907 58.907 60.230 -1.323 RESID 9 (I): CB 35.738 35.738 39.713 -3.975 RESID 9 (I): H 8.603 8.603 8.037 0.566 RESID 10 (H): N 133.616 133.616 127.760 5.856 RESID 10 (H): HA 5.185 5.185 5.096 0.089 RESID 10 (H): CA 53.587 53.587 56.148 -2.561 RESID 10 (H): CB 30.817 30.817 30.990 -0.173 RESID 10 (H): H 8.599 8.599 8.426 0.173 RESID 11 (K): N 122.949 122.949 120.511 2.438 RESID 11 (K): HA 5.236 5.236 5.297 -0.061 RESID 11 (K): CA 52.748 52.748 54.947 -2.200 RESID 11 (K): CB 35.137 35.137 37.158 -2.021 RESID 11 (K): H 8.775 8.775 8.700 0.075 RESID 12 (I): N 125.260 125.260 120.689 4.571 RESID 12 (I): HA 5.273 5.273 4.984 0.289 RESID 12 (I): CA 55.780 55.780 59.276 -3.497 RESID 12 (I): CB 38.767 38.767 42.983 -4.216 RESID 12 (I): H 8.578 8.578 9.022 -0.444 RESID 13 (V): N 126.515 126.515 125.486 1.029 RESID 13 (V): HA 4.795 4.795 4.767 0.028 RESID 13 (V): CA 58.115 58.115 60.893 -2.778 RESID 13 (V): CB 32.948 32.948 34.662 -1.714 RESID 13 (V): H 9.052 9.052 9.092 -0.040 RESID 14 (I): N 125.803 125.803 127.315 -1.512 RESID 14 (I): HA 5.008 5.008 4.961 0.047 RESID 14 (I): CA 57.539 57.539 60.288 -2.749 RESID 14 (I): CB 38.656 38.656 41.610 -2.954 RESID 14 (I): H 8.974 8.974 8.854 0.120 RESID 15 (Q): N 125.773 125.773 123.554 2.219 RESID 15 (Q): HA 5.433 5.433 5.108 0.325 RESID 15 (Q): CA 51.002 51.002 54.273 -3.271 RESID 15 (Q): CB 29.637 29.637 33.724 -4.087 RESID 15 (Q): H 9.244 9.244 9.166 0.078 RESID 16 (Q): N 119.832 119.832 119.128 0.704 RESID 16 (Q): HA 5.741 5.741 5.403 0.338 RESID 16 (Q): CA 50.572 50.572 54.311 -3.739 RESID 16 (Q): CB 30.039 30.039 32.856 -2.817 RESID 16 (Q): H 8.964 8.964 8.657 0.307 RESID 17 (S): N 115.201 115.201 116.404 -1.203 RESID 17 (S): HA 4.526 4.526 5.037 -0.511 RESID 17 (S): CA 54.831 54.831 57.610 -2.779 RESID 17 (S): CB 62.930 62.930 66.087 -3.157 RESID 17 (S): H 8.770 8.770 8.701 0.069 RESID 18 (G): N 109.321 109.321 110.454 -1.133 RESID 18 (G): CA 41.737 41.737 45.024 -3.287 RESID 18 (G): H 8.798 8.798 8.154 0.644 RESID 19 (D): N 128.121 128.121 123.353 4.768 RESID 19 (D): HA 5.071 5.071 4.956 0.115 RESID 19 (D): CA 51.251 51.251 52.507 -1.256 RESID 19 (D): CB 37.872 37.872 40.097 -2.225 RESID 19 (D): H 9.708 9.708 8.576 1.132 RESID 20 (T): N 111.610 111.610 115.717 -4.107 RESID 20 (T): HA 3.615 3.615 4.320 -0.705 RESID 20 (T): CA 63.331 63.331 63.479 -0.148 RESID 20 (T): CB 64.873 64.873 68.058 -3.185 RESID 20 (T): H 8.136 8.136 8.017 0.119 RESID 21 (D): N 118.304 118.304 119.606 -1.302 RESID 21 (D): HA 4.639 4.639 4.968 -0.329 RESID 21 (D): CA 52.945 52.945 54.715 -1.770 RESID 21 (D): CB 37.785 37.785 42.813 -5.029 RESID 21 (D): H 8.566 8.566 8.128 0.438 RESID 22 (S): N 114.253 114.253 114.786 -0.533 RESID 22 (S): HA 4.384 4.384 4.443 -0.059 RESID 22 (S): CA 57.170 57.170 58.966 -1.796 RESID 22 (S): CB 61.441 61.441 63.635 -2.194 RESID 22 (S): H 8.076 8.076 7.872 0.204 RESID 23 (F): N 119.853 119.853 118.716 1.137 RESID 23 (F): HA 5.010 5.010 5.108 -0.098 RESID 23 (F): CA 53.272 53.272 56.483 -3.211 RESID 23 (F): CB 42.021 42.021 42.483 -0.462 RESID 23 (F): H 7.611 7.611 7.664 -0.053 RESID 24 (E): N 119.255 119.255 120.564 -1.309 RESID 24 (E): HA 4.571 4.571 4.678 -0.107 RESID 24 (E): CA 52.642 52.642 55.212 -2.570 RESID 24 (E): CB 28.881 28.881 32.755 -3.874 RESID 24 (E): H 8.958 8.958 8.569 0.389 RESID 25 (V): N 130.637 130.637 126.826 3.811 RESID 25 (V): HA 4.859 4.859 4.815 0.044 RESID 25 (V): CA 58.548 58.548 61.312 -2.764 RESID 25 (V): CB 30.439 30.439 32.984 -2.545 RESID 25 (V): H 9.678 9.678 8.690 0.988 RESID 26 (S): N 122.555 122.555 123.917 -1.362 RESID 26 (S): HA 5.289 5.289 5.274 0.015 RESID 26 (S): CA 54.088 54.088 56.636 -2.548 RESID 26 (S): CB 62.476 62.476 63.989 -1.513 RESID 26 (S): H 8.883 8.883 8.135 0.748 RESID 27 (V): N 113.682 113.682 121.173 -7.491 RESID 27 (V): HA 5.269 5.269 4.232 1.037 RESID 27 (V): CA 56.005 56.005 59.944 -3.938 RESID 27 (V): CB 34.158 34.158 31.659 2.499 RESID 27 (V): H 8.493 8.493 8.958 -0.465 RESID 28 (S): N 116.852 116.852 122.311 -5.459 RESID 28 (S): HA 5.410 5.410 4.566 0.844 RESID 28 (S): CA 54.633 54.633 59.462 -4.829 RESID 28 (S): CB 62.095 62.095 63.694 -1.599 RESID 28 (S): H 8.709 8.709 8.372 0.337 RESID 29 (I): N 128.765 128.765 126.310 2.455 RESID 29 (I): HA 5.224 5.224 4.749 0.475 RESID 29 (I): CA 57.247 57.247 59.833 -2.586 RESID 29 (I): CB 39.144 39.144 40.617 -1.473 RESID 29 (I): H 9.631 9.631 8.502 1.129 RESID 30 (G): N 112.478 112.478 112.737 -0.259 RESID 30 (G): CA 42.140 42.140 44.364 -2.224 RESID 30 (G): H 8.095 8.095 7.857 0.238 RESID 31 (G): N 108.502 108.502 104.687 3.815 RESID 31 (G): CA 43.201 43.201 45.208 -2.007 RESID 31 (G): H 9.755 9.755 8.100 1.655 RESID 32 (A): N 122.020 122.020 120.450 1.570 RESID 32 (A): HA 4.967 4.967 4.846 0.121 RESID 32 (A): CA 48.540 48.540 50.486 -1.946 RESID 32 (A): CB 21.078 21.078 22.745 -1.667 RESID 32 (A): H 7.338 7.338 6.963 0.375 RESID 33 (D): N 121.217 121.217 119.472 1.745 RESID 33 (D): HA 3.680 3.680 4.731 -1.051 RESID 33 (D): CA 49.520 49.520 51.815 -2.295 RESID 33 (D): CB 40.840 40.840 43.373 -2.533 RESID 33 (D): H 8.945 8.945 8.842 0.103 RESID 34 (K): N 117.693 117.693 120.023 -2.330 RESID 34 (K): HA 4.017 4.017 4.440 -0.423 RESID 34 (K): CA 56.700 56.700 56.310 0.390 RESID 34 (K): CB 29.772 29.772 31.048 -1.276 RESID 34 (K): H 8.200 8.200 8.444 -0.244 RESID 35 (G): N 106.697 106.697 111.240 -4.543 RESID 35 (G): CA 42.719 42.719 44.653 -1.934 RESID 35 (G): H 8.653 8.653 8.087 0.566 RESID 36 (G): N 110.824 110.824 108.383 2.441 RESID 36 (G): CA 41.099 41.099 45.019 -3.920 RESID 36 (G): H 7.601 7.601 7.621 -0.020 RESID 37 (P): HA 4.571 4.571 4.685 -0.114 RESID 37 (P): CA 60.012 60.012 62.180 -2.168 RESID 37 (P): CB 29.470 29.470 33.004 -3.534 RESID 38 (A): N 127.841 127.841 123.650 4.191 RESID 38 (A): HA 4.127 4.127 4.439 -0.312 RESID 38 (A): CA 48.117 48.117 50.892 -2.775 RESID 38 (A): CB 16.655 16.655 20.490 -3.835 RESID 38 (A): H 7.486 7.486 8.135 -0.649 RESID 39 (K): N 121.148 121.148 121.888 -0.740 RESID 39 (K): HA 4.115 4.115 4.327 -0.212 RESID 39 (K): CA 55.674 55.674 56.999 -1.325 RESID 39 (K): CB 31.223 31.223 33.125 -1.902 RESID 39 (K): H 8.042 8.042 8.419 -0.377 RESID 40 (L): N 118.817 118.817 121.583 -2.766 RESID 40 (L): HA 5.122 5.122 5.261 -0.139 RESID 40 (L): CA 50.156 50.156 53.637 -3.481 RESID 40 (L): CB 42.172 42.172 45.555 -3.383 RESID 40 (L): H 7.901 7.901 8.823 -0.922 RESID 41 (Y): N 117.843 117.843 118.966 -1.123 RESID 41 (Y): HA 5.303 5.303 5.263 0.040 RESID 41 (Y): CA 53.394 53.394 56.565 -3.171 RESID 41 (Y): CB 39.419 39.419 41.638 -2.219 RESID 41 (Y): H 9.109 9.109 9.412 -0.303 RESID 42 (N): N 117.689 117.689 119.842 -2.153 RESID 42 (N): HA 4.984 4.984 4.898 0.086 RESID 42 (N): CA 48.001 48.001 51.848 -3.847 RESID 42 (N): CB 36.514 36.514 39.917 -3.403 RESID 42 (N): H 8.239 8.239 8.680 -0.441 RESID 43 (D): N 116.760 116.760 119.603 -2.843 RESID 43 (D): HA 4.170 4.170 4.551 -0.381 RESID 43 (D): CA 53.123 53.123 55.945 -2.822 RESID 43 (D): CB 37.355 37.355 39.823 -2.468 RESID 43 (D): H 8.650 8.650 8.781 -0.131 RESID 44 (K): N 118.108 118.108 118.739 -0.631 RESID 44 (K): HA 4.359 4.359 4.270 0.089 RESID 44 (K): CA 52.676 52.676 56.169 -3.494 RESID 44 (K): CB 30.170 30.170 32.394 -2.224 RESID 44 (K): H 7.505 7.505 8.121 -0.616 RESID 45 (G): N 108.163 108.163 107.689 0.474 RESID 45 (G): CA 42.988 42.988 45.457 -2.469 RESID 45 (G): H 8.117 8.117 8.098 0.019 RESID 46 (E): N 120.173 120.173 119.424 0.749 RESID 46 (E): HA 4.345 4.345 4.691 -0.346 RESID 46 (E): CA 52.409 52.409 55.187 -2.778 RESID 46 (E): CB 27.408 27.408 32.121 -4.713 RESID 46 (E): H 7.884 7.884 7.834 0.050 RESID 47 (Y): N 123.803 123.803 125.661 -1.858 RESID 47 (Y): HA 4.351 4.351 4.054 0.296 RESID 47 (Y): CA 54.317 54.317 58.443 -4.126 RESID 47 (Y): CB 35.858 35.858 38.440 -2.582 RESID 47 (Y): H 8.710 8.710 8.884 -0.174 RESID 48 (I): N 123.458 123.458 122.196 1.262 RESID 48 (I): HA 4.173 4.173 4.267 -0.094 RESID 48 (I): CA 58.314 58.314 59.968 -1.654 RESID 48 (I): CB 36.129 36.129 38.209 -2.080 RESID 48 (I): H 8.416 8.416 7.943 0.473 RESID 49 (G): N 107.257 107.257 109.017 -1.760 RESID 49 (G): CA 41.367 41.367 44.576 -3.209 RESID 49 (G): H 5.472 5.472 6.343 -0.871 RESID 50 (D): N 116.887 116.887 117.825 -0.938 RESID 50 (D): HA 5.043 5.043 4.931 0.112 RESID 50 (D): CA 50.588 50.588 53.307 -2.720 RESID 50 (D): CB 37.448 37.448 41.979 -4.531 RESID 50 (D): H 8.234 8.234 8.554 -0.320 RESID 51 (S): N 112.664 112.664 112.037 0.627 RESID 51 (S): HA 4.439 4.439 5.176 -0.737 RESID 51 (S): CA 55.489 55.489 57.218 -1.729 RESID 51 (S): CB 61.559 61.559 65.787 -4.228 RESID 51 (S): H 7.689 7.689 7.450 0.239 RESID 52 (Y): N 122.672 122.672 116.357 6.315 RESID 52 (Y): HA 4.732 4.732 4.672 0.060 RESID 52 (Y): CA 55.168 55.168 57.571 -2.403 RESID 52 (Y): CB 38.599 38.599 38.514 0.085 RESID 52 (Y): H 8.231 8.231 7.845 0.386 RESID 53 (S): N 123.803 123.803 116.294 7.509 RESID 53 (S): HA 5.429 5.429 5.624 -0.195 RESID 53 (S): CA 53.508 53.508 56.813 -3.305 RESID 53 (S): CB 61.674 61.674 66.882 -5.208 RESID 53 (S): H 8.008 8.008 8.622 -0.614 RESID 54 (A): N 125.516 125.516 122.048 3.468 RESID 54 (A): HA 4.289 4.289 4.760 -0.471 RESID 54 (A): CA 49.097 49.097 51.138 -2.041 RESID 54 (A): CB 20.259 20.259 22.261 -2.002 RESID 54 (A): H 8.089 8.089 8.692 -0.603 RESID 55 (Q): N 118.838 118.838 120.381 -1.543 RESID 55 (Q): HA 4.975 4.975 5.339 -0.364 RESID 55 (Q): CA 52.306 52.306 53.484 -1.178 RESID 55 (Q): CB 26.138 26.138 31.644 -5.506 RESID 55 (Q): H 8.100 8.100 8.594 -0.494 RESID 56 (I): N 124.748 124.748 126.850 -2.102 RESID 56 (I): HA 4.246 4.246 4.147 0.099 RESID 56 (I): CA 57.529 57.529 60.275 -2.746 RESID 56 (I): CB 34.915 34.915 35.483 -0.568 RESID 56 (I): H 8.910 8.910 8.705 0.205 RESID 57 (R): N 127.183 127.183 123.380 3.803 RESID 57 (R): HA 4.777 4.777 4.669 0.108 RESID 57 (R): CA 52.455 52.455 54.300 -1.845 RESID 57 (R): CB 28.839 28.839 30.811 -1.972 RESID 57 (R): H 8.979 8.979 7.927 1.052 RESID 58 (T): N 109.995 109.995 110.664 -0.669 RESID 58 (T): HA 4.529 4.529 4.587 -0.058 RESID 58 (T): CA 57.124 57.124 60.197 -3.074 RESID 58 (T): CB 68.143 68.143 72.068 -3.925 RESID 58 (T): H 7.150 7.150 7.461 -0.311 RESID 59 (A): N 123.143 123.143 122.965 0.178 RESID 59 (A): HA 4.167 4.167 4.142 0.025 RESID 59 (A): CA 52.603 52.603 54.396 -1.793 RESID 59 (A): CB 16.910 16.910 18.958 -2.048 RESID 59 (A): H 8.531 8.531 8.508 0.023 RESID 60 (T): N 105.988 105.988 105.918 0.070 RESID 60 (T): HA 5.471 5.471 5.075 0.396 RESID 60 (T): CA 56.904 56.904 60.905 -4.001 RESID 60 (T): CB 69.111 69.111 71.513 -2.402 RESID 60 (T): H 7.521 7.521 7.545 -0.024 RESID 61 (M): N 124.706 124.706 123.667 1.039 RESID 61 (M): HA 4.641 4.641 4.988 -0.347 RESID 61 (M): CA 52.883 52.883 53.817 -0.934 RESID 61 (M): CB 32.345 32.345 37.339 -4.994 RESID 61 (M): H 8.758 8.758 9.368 -0.610 RESID 62 (S): N 117.004 117.004 114.173 2.831 RESID 62 (S): HA 5.551 5.551 5.087 0.464 RESID 62 (S): CA 54.255 54.255 57.940 -3.685 RESID 62 (S): CB 64.130 64.130 65.744 -1.614 RESID 62 (S): H 8.164 8.164 8.460 -0.296 RESID 63 (C): N 120.270 120.270 117.964 2.306 RESID 63 (C): HA 5.075 5.075 5.307 -0.232 RESID 63 (C): CA 54.676 54.676 57.481 -2.805 RESID 63 (C): CB 28.679 28.679 32.563 -3.884 RESID 63 (C): H 8.537 8.537 8.233 0.304 RESID 64 (C): N 120.868 120.868 116.692 4.176 RESID 64 (C): HA 5.918 5.918 5.399 0.519 RESID 64 (C): CA 53.204 53.204 55.974 -2.770 RESID 64 (C): CB 30.216 30.216 31.651 -1.435 RESID 64 (C): H 9.307 9.307 9.028 0.279 RESID 65 (T): N 109.830 109.830 111.618 -1.788 RESID 65 (T): HA 5.426 5.426 5.467 -0.041 RESID 65 (T): CA 58.465 58.465 59.885 -1.420 RESID 65 (T): CB 69.665 69.665 71.409 -1.744 RESID 65 (T): H 8.447 8.447 8.262 0.185 RESID 66 (N): N 114.459 114.459 118.530 -4.071 RESID 66 (N): HA 4.656 4.656 4.703 -0.047 RESID 66 (N): CA 49.879 49.879 51.624 -1.745 RESID 66 (N): CB 36.267 36.267 38.979 -2.712 RESID 66 (N): H 9.300 9.300 8.539 0.761 RESID 67 (G): N 103.647 103.647 103.412 0.235 RESID 67 (G): CA 43.796 43.796 45.229 -1.433 RESID 67 (G): H 8.237 8.237 8.612 -0.375 RESID 69 (A): N 121.911 121.911 122.594 -0.683 RESID 69 (A): HA 4.244 4.244 4.540 -0.296 RESID 69 (A): CA 49.758 49.758 51.329 -1.571 RESID 69 (A): CB 17.376 17.376 21.344 -3.968 RESID 69 (A): H 7.677 7.677 7.377 0.300 RESID 70 (F): N 114.118 114.118 115.925 -1.807 RESID 70 (F): HA 4.965 4.965 4.879 0.086 RESID 70 (F): CA 53.129 53.129 58.089 -4.960 RESID 70 (F): CB 37.917 37.917 42.855 -4.938 RESID 70 (F): H 8.549 8.549 8.422 0.127 RESID 71 (F): N 110.252 110.252 113.281 -3.029 RESID 71 (F): HA 4.247 4.247 4.710 -0.463 RESID 71 (F): CA 54.475 54.475 56.100 -1.625 RESID 71 (F): CB 38.123 38.123 41.393 -3.270 RESID 71 (F): H 6.617 6.617 7.161 -0.544 RESID 72 (M): N 118.637 118.637 118.090 0.547 RESID 72 (M): HA 4.800 4.800 4.938 -0.138 RESID 72 (M): CA 53.108 53.108 54.676 -1.568 RESID 72 (M): CB 35.826 35.826 36.723 -0.897 RESID 72 (M): H 8.162 8.162 8.440 -0.278 RESID 73 (T): N 117.278 117.278 114.711 2.567 RESID 73 (T): HA 5.018 5.018 5.319 -0.301 RESID 73 (T): CA 58.316 58.316 60.626 -2.309 RESID 73 (T): CB 69.118 69.118 71.392 -2.275 RESID 73 (T): H 9.220 9.220 8.744 0.476 RESID 74 (C): N 124.101 124.101 125.591 -1.490 RESID 74 (C): HA 5.076 5.076 5.161 -0.085 RESID 74 (C): CA 54.219 54.219 56.992 -2.773 RESID 74 (C): CB 27.012 27.012 27.548 -0.536 RESID 74 (C): H 8.958 8.958 8.330 0.628 RESID 75 (A): N 132.901 132.901 124.229 8.672 RESID 75 (A): HA 4.975 4.975 4.474 0.501 RESID 75 (A): CA 47.826 47.826 52.181 -4.355 RESID 75 (A): CB 18.111 18.111 19.472 -1.361 RESID 75 (A): H 8.834 8.834 7.484 1.350 RESID 76 (G): N 110.691 110.691 109.746 0.945 RESID 76 (G): CA 41.784 41.784 44.515 -2.731 RESID 76 (G): H 8.265 8.265 8.096 0.169 RESID 77 (S): N 115.145 115.145 113.801 1.344 RESID 77 (S): HA 4.980 4.980 5.375 -0.395 RESID 77 (S): CA 54.022 54.022 56.556 -2.534 RESID 77 (S): CB 62.987 62.987 66.845 -3.858 RESID 77 (S): H 8.723 8.723 8.334 0.390 RESID 78 (V): N 124.775 124.775 120.107 4.668 RESID 78 (V): HA 4.634 4.634 5.046 -0.412 RESID 78 (V): CA 58.437 58.437 61.173 -2.736 RESID 78 (V): CB 32.177 32.177 34.854 -2.677 RESID 78 (V): H 8.963 8.963 8.730 0.233 RESID 79 (S): N 118.951 118.951 121.953 -3.002 RESID 79 (S): HA 5.619 5.619 5.368 0.251 RESID 79 (S): CA 53.011 53.011 57.445 -4.434 RESID 79 (S): CB 64.197 64.197 66.670 -2.473 RESID 79 (S): H 8.661 8.661 9.301 -0.640 RESID 80 (S): N 114.750 114.750 116.073 -1.323 RESID 80 (S): HA 4.439 4.439 4.774 -0.335 RESID 80 (S): CA 56.198 56.198 57.731 -1.533 RESID 80 (S): CB 63.490 63.490 65.823 -2.333 RESID 80 (S): H 8.563 8.563 9.106 -0.543 RESID 81 (I): N 120.003 120.003 115.973 4.030 RESID 81 (I): HA 4.576 4.576 4.609 -0.033 RESID 81 (I): CA 57.951 57.951 60.593 -2.642 RESID 81 (I): CB 36.011 36.011 37.594 -1.583 RESID 81 (I): H 8.366 8.366 8.501 -0.135 RESID 82 (S): N 119.139 119.139 117.521 1.618 RESID 82 (S): HA 4.158 4.158 4.680 -0.522 RESID 82 (S): CA 56.910 56.910 56.721 0.189 RESID 82 (S): CB 62.055 62.055 65.299 -3.244 RESID 82 (S): H 8.204 8.204 7.576 0.628 RESID 83 (E): N 118.350 118.350 119.308 -0.958 RESID 83 (E): HA 4.133 4.133 4.141 -0.008 RESID 83 (E): CA 53.267 53.267 56.503 -3.236 RESID 83 (E): CB 27.763 27.763 29.959 -2.196 RESID 83 (E): H 8.381 8.381 8.321 0.060 RESID 84 (A): N 121.665 121.665 123.830 -2.165 RESID 84 (A): HA 3.542 3.542 4.034 -0.492 RESID 84 (A): CA 50.621 50.621 53.372 -2.751 RESID 84 (A): CB 16.540 16.540 18.879 -2.339 RESID 84 (A): H 8.482 8.482 8.273 0.209 RESID 85 (G): N 108.356 108.356 107.955 0.401 RESID 85 (G): CA 42.955 42.955 45.259 -2.304 RESID 85 (G): H 8.078 8.078 8.602 -0.524 RESID 86 (K): N 121.491 121.491 123.259 -1.768 RESID 86 (K): HA 4.638 4.638 4.444 0.194 RESID 86 (K): CA 51.073 51.073 55.726 -4.653 RESID 86 (K): CB 29.750 29.750 31.989 -2.239 RESID 86 (K): H 8.225 8.225 8.249 -0.024 RESID 87 (R): N 121.874 121.874 123.593 -1.719 RESID 87 (R): HA 5.673 5.673 5.117 0.556 RESID 87 (R): CA 52.139 52.139 55.562 -3.423 RESID 87 (R): CB 32.163 32.163 32.764 -0.601 RESID 87 (R): H 9.979 9.979 8.784 1.195 RESID 88 (L): N 125.264 125.264 121.601 3.663 RESID 88 (L): HA 4.562 4.562 4.797 -0.235 RESID 88 (L): CA 50.284 50.284 55.068 -4.784 RESID 88 (L): CB 42.309 42.309 44.392 -2.083 RESID 88 (L): H 8.756 8.756 8.580 0.176 RESID 89 (H): N 125.453 125.453 126.240 -0.787 RESID 89 (H): HA 5.188 5.188 5.040 0.148 RESID 89 (H): CA 51.389 51.389 54.528 -3.139 RESID 89 (H): CB 27.731 27.731 31.745 -4.014 RESID 89 (H): H 8.910 8.910 8.927 -0.017 RESID 90 (I): N 126.486 126.486 128.642 -2.156 RESID 90 (I): HA 5.020 5.020 4.690 0.330 RESID 90 (I): CA 55.642 55.642 59.382 -3.740 RESID 90 (I): CB 38.696 38.696 39.791 -1.095 RESID 90 (I): H 8.689 8.689 8.317 0.372 RESID 91 (T): N 123.200 123.200 123.810 -0.610 RESID 91 (T): HA 5.017 5.017 4.781 0.236 RESID 91 (T): CA 58.555 58.555 61.958 -3.402 RESID 91 (T): CB 68.702 68.702 69.960 -1.258 RESID 91 (T): H 8.636 8.636 8.742 -0.106 RESID 92 (V): N 127.071 127.071 123.231 3.840 RESID 92 (V): HA 5.018 5.018 5.145 -0.127 RESID 92 (V): CA 57.969 57.969 60.160 -2.191 RESID 92 (V): CB 31.323 31.323 33.633 -2.310 RESID 92 (V): H 9.162 9.162 8.191 0.971 RESID 93 (I): N 127.095 127.095 124.210 2.885 RESID 93 (I): HA 4.461 4.461 4.952 -0.491 RESID 93 (I): CA 57.972 57.972 60.173 -2.201 RESID 93 (I): CB 38.929 38.929 42.072 -3.143 RESID 93 (I): H 9.313 9.313 9.092 0.221 RESID 94 (G): N 111.893 111.893 112.923 -1.030 RESID 94 (G): CA 41.781 41.781 43.747 -1.966 RESID 94 (G): H 8.577 8.577 8.718 -0.141 RESID 95 (Y): N 123.099 123.099 124.766 -1.667 RESID 95 (Y): HA 5.399 5.399 5.527 -0.128 RESID 95 (Y): CA 54.052 54.052 56.745 -2.693 RESID 95 (Y): CB 41.285 41.285 43.100 -1.815 RESID 95 (Y): H 9.640 9.640 9.183 0.457 RESID 96 (I): N 116.705 116.705 123.150 -6.445 RESID 96 (I): HA 4.208 4.208 4.060 0.148 RESID 96 (I): CA 58.977 58.977 60.661 -1.684 RESID 96 (I): CB 37.245 37.245 40.014 -2.769 RESID 96 (I): H 8.270 8.270 9.173 -0.903 RESID 97 (D): N 130.442 130.442 131.012 -0.570 RESID 97 (D): HA 4.165 4.165 4.247 -0.082 RESID 97 (D): CA 53.736 53.736 55.519 -1.783 RESID 97 (D): CB 36.870 36.870 40.044 -3.174 RESID 97 (D): H 9.849 9.849 8.967 0.882 RESID 98 (D): N 114.957 114.957 115.790 -0.833 RESID 98 (D): HA 4.694 4.694 4.278 0.416 RESID 98 (D): CB 36.266 36.266 40.916 -4.650 RESID 98 (D): H 8.355 8.355 9.072 -0.717 RESID 99 (K): N 121.680 121.680 116.683 4.997 RESID 99 (K): HA 4.590 4.590 4.655 -0.065 RESID 99 (K): CA 52.354 52.354 54.938 -2.584 RESID 99 (K): CB 30.958 30.958 35.252 -4.294 RESID 99 (K): H 8.049 8.049 7.741 0.308 RESID 100 (E): N 127.574 127.574 121.521 6.053 RESID 100 (E): HA 3.804 3.804 4.312 -0.508 RESID 100 (E): CA 54.562 54.562 54.918 -0.356 RESID 100 (E): CB 26.808 26.808 30.770 -3.962 RESID 100 (E): H 8.839 8.839 8.244 0.595 RESID 101 (V): N 120.606 120.606 116.441 4.165 RESID 101 (V): HA 4.534 4.534 4.386 0.148 RESID 101 (V): CA 58.379 58.379 61.734 -3.355 RESID 101 (V): CB 31.223 31.223 33.490 -2.267 RESID 101 (V): H 8.997 8.997 8.444 0.553 RESID 102 (N): N 118.568 118.568 119.599 -1.031 RESID 102 (N): HA 4.782 4.782 4.842 -0.060 RESID 102 (N): CA 50.154 50.154 53.607 -3.453 RESID 102 (N): CB 38.848 38.848 41.199 -2.351 RESID 102 (N): H 7.598 7.598 7.689 -0.091 RESID 103 (R): N 120.366 120.366 124.675 -4.309 RESID 103 (R): HA 5.051 5.051 5.167 -0.116 RESID 103 (R): CA 52.900 52.900 55.882 -2.982 RESID 103 (R): CB 31.710 31.710 32.795 -1.085 RESID 103 (R): H 8.155 8.155 8.383 -0.228 RESID 104 (L): N 128.859 128.859 124.382 4.477 RESID 104 (L): HA 4.553 4.553 4.768 -0.215 RESID 104 (L): CA 51.272 51.272 54.906 -3.634 RESID 104 (L): CB 43.549 43.549 44.158 -0.609 RESID 104 (L): H 9.271 9.271 8.405 0.866 RESID 105 (E): N 125.663 125.663 123.331 2.332 RESID 105 (E): HA 5.179 5.179 4.628 0.551 RESID 105 (E): CA 51.966 51.966 56.179 -4.213 RESID 105 (E): CB 29.358 29.358 30.700 -1.342 RESID 105 (E): H 8.346 8.346 8.369 -0.023 RESID 106 (K): N 123.659 123.659 119.973 3.686 RESID 106 (K): HA 4.281 4.281 4.383 -0.102 RESID 106 (K): CA 51.118 51.118 54.783 -3.665 RESID 106 (K): CB 34.761 34.761 36.569 -1.808 RESID 106 (K): H 8.526 8.526 8.108 0.418 RESID 107 (E): N 121.917 121.917 119.540 2.377 RESID 107 (E): HA 4.949 4.949 4.764 0.185 RESID 107 (E): CA 51.404 51.404 54.645 -3.241 RESID 107 (E): CB 29.906 29.906 32.667 -2.761 RESID 107 (E): H 7.773 7.773 7.887 -0.114 RESID 108 (Y): N 124.981 124.981 121.731 3.250 RESID 108 (Y): HA 4.720 4.720 4.821 -0.101 RESID 108 (Y): CA 54.188 54.188 56.748 -2.559 RESID 108 (Y): CB 39.101 39.101 42.789 -3.688 RESID 108 (Y): H 9.031 9.031 8.682 0.349 RESID 109 (I): N 121.680 121.680 119.784 1.896 RESID 109 (I): HA 5.471 5.471 5.046 0.425 RESID 109 (I): CA 56.592 56.592 59.825 -3.232 RESID 109 (I): CB 38.728 38.728 42.328 -3.600 RESID 109 (I): H 8.475 8.475 8.424 0.051 RESID 110 (T): N 117.537 117.537 115.745 1.792 RESID 110 (T): HA 4.521 4.521 4.379 0.142 RESID 110 (T): CA 59.337 59.337 61.701 -2.364 RESID 110 (T): CB 67.143 67.143 69.991 -2.848 RESID 110 (T): H 9.180 9.180 8.421 0.759 RESID 111 (D): N 122.428 122.428 124.775 -2.347 RESID 111 (D): HA 4.721 4.721 4.760 -0.039 RESID 111 (D): CA 50.135 50.135 53.315 -3.180 RESID 111 (D): CB 39.613 39.613 40.685 -1.072 RESID 111 (D): H 9.342 9.342 8.754 0.588 RESID 112 (G): N 110.714 110.714 111.255 -0.541 RESID 112 (G): CA 43.084 43.084 45.439 -2.355 RESID 112 (G): H 8.333 8.333 8.813 -0.480 RESID 113 (N): N 119.462 119.462 119.830 -0.368 RESID 113 (N): HA 4.926 4.926 4.846 0.080 RESID 113 (N): CA 49.373 49.373 53.282 -3.909 RESID 113 (N): CB 37.377 37.377 39.058 -1.681 RESID 113 (N): H 8.210 8.210 7.800 0.410 RESID 114 (T): N 117.962 117.962 113.901 4.061 RESID 114 (T): HA 4.136 4.136 4.119 0.017 RESID 114 (T): CA 62.066 62.066 63.012 -0.946 RESID 114 (T): CB 66.489 66.489 69.470 -2.981 RESID 114 (T): H 8.436 8.436 8.140 0.296 RESID 115 (L): N 132.998 132.998 121.982 11.016 RESID 115 (L): HA 4.607 4.607 4.828 -0.221 RESID 115 (L): CA 52.335 52.335 54.490 -2.155 RESID 115 (L): CB 41.546 41.546 45.800 -4.254 RESID 115 (L): H 8.789 8.789 8.320 0.469 RESID 116 (I): N 126.586 126.586 123.710 2.876 RESID 116 (I): HA 4.784 4.784 5.085 -0.301 RESID 116 (I): CA 58.270 58.270 60.269 -1.999 RESID 116 (I): CB 37.909 37.909 42.061 -4.152 RESID 116 (I): H 8.637 8.637 8.427 0.210 RESID 117 (E): N 127.084 127.084 125.183 1.901 RESID 117 (E): HA 4.830 4.830 4.915 -0.085 RESID 117 (E): CA 51.847 51.847 54.660 -2.813 RESID 117 (E): CB 32.299 32.299 34.890 -2.591 RESID 117 (E): H 8.933 8.933 9.138 -0.205 RESID 118 (T): N 110.826 110.826 110.684 0.142 RESID 118 (T): HA 5.190 5.190 5.428 -0.238 RESID 118 (T): CA 57.036 57.036 60.180 -3.144 RESID 118 (T): CB 69.888 69.888 71.576 -1.688 RESID 118 (T): H 8.664 8.664 8.429 0.235 RESID 119 (F): N 115.915 115.915 115.438 0.477 RESID 119 (F): HA 4.999 4.999 5.000 -0.001 RESID 119 (F): CA 53.804 53.804 57.187 -3.383 RESID 119 (F): CB 39.787 39.787 41.115 -1.328 RESID 119 (F): H 8.087 8.087 8.787 -0.700 RESID 120 (S): N 114.953 114.953 115.305 -0.352 RESID 120 (S): HA 5.383 5.383 4.678 0.705 RESID 120 (S): CA 55.192 55.192 58.116 -2.924 RESID 120 (S): CB 62.113 62.113 65.243 -3.130 RESID 120 (S): H 8.627 8.627 8.503 0.124 RESID 121 (V): N 124.122 124.122 124.557 -0.435 RESID 121 (V): HA 4.349 4.349 4.426 -0.077 RESID 121 (V): CA 59.005 59.005 62.035 -3.030 RESID 121 (V): CB 34.127 34.127 34.336 -0.209 RESID 121 (V): H 8.866 8.866 8.753 0.113 RESID 122 (S): N 119.703 119.703 122.583 -2.880 RESID 122 (S): HA 5.598 5.598 5.152 0.446 RESID 122 (S): CA 53.065 53.065 57.783 -4.718 RESID 122 (S): CB 63.442 63.442 64.811 -1.369 RESID 122 (S): H 8.334 8.334 8.920 -0.586 RESID 123 (T): N 113.276 113.276 112.359 0.917 RESID 123 (T): HA 4.093 4.093 4.514 -0.421 RESID 123 (T): CA 60.143 60.143 62.156 -2.013 RESID 123 (T): CB 64.437 64.437 69.077 -4.640 RESID 123 (T): H 8.898 8.898 9.265 -0.367 RESID 124 (K): N 119.191 119.191 120.464 -1.273 RESID 124 (K): HA 4.324 4.324 4.503 -0.179 RESID 124 (K): CA 53.486 53.486 56.791 -3.305 RESID 124 (K): CB 32.376 32.376 35.185 -2.809 RESID 124 (K): H 7.569 7.569 7.886 -0.317 RESID 125 (E): N 124.243 124.243 126.999 -2.756 RESID 125 (E): HA 4.255 4.255 4.676 -0.421 RESID 125 (E): CA 53.830 53.830 55.903 -2.073 RESID 125 (E): CB 27.674 27.674 30.726 -3.052 RESID 125 (E): H 8.359 8.359 8.772 -0.413 N HA C CA CB H RESID 3 (S): -1.793 -0.263 ----- -2.801 -2.579 -0.410 RESID 4 (D): 0.407 -0.357 ----- -1.744 -2.226 -0.396 RESID 5 (F): -3.233 -0.243 ----- -1.801 -1.228 -0.553 RESID 6 (Q): 1.715 -0.307 ----- -2.003 -2.356 0.738 RESID 7 (T): 2.338 0.079 ----- -1.728 -3.341 0.052 RESID 8 (G): 3.207 ----- ----- -1.458 ----- 0.567 RESID 9 (I): -2.705 -0.555 ----- -1.323 -3.975 0.566 RESID 10 (H): 5.856 0.089 ----- -2.561 -0.173 0.173 RESID 11 (K): 2.438 -0.061 ----- -2.200 -2.021 0.075 RESID 12 (I): 4.571 0.289 ----- -3.497 -4.216 -0.444 RESID 13 (V): 1.029 0.028 ----- -2.778 -1.714 -0.040 RESID 14 (I): -1.512 0.047 ----- -2.749 -2.954 0.120 RESID 15 (Q): 2.219 0.325 ----- -3.271 -4.087 0.078 RESID 16 (Q): 0.704 0.338 ----- -3.739 -2.817 0.307 RESID 17 (S): -1.203 -0.511 ----- -2.779 -3.157 0.069 RESID 18 (G): -1.133 ----- ----- -3.287 ----- 0.644 RESID 19 (D): 4.768 0.115 ----- -1.256 -2.225 1.132 RESID 20 (T): -4.107 -0.705 ----- -0.148 -3.185 0.119 RESID 21 (D): -1.302 -0.329 ----- -1.770 -5.029 0.438 RESID 22 (S): -0.533 -0.059 ----- -1.796 -2.194 0.204 RESID 23 (F): 1.137 -0.098 ----- -3.211 -0.462 -0.053 RESID 24 (E): -1.309 -0.107 ----- -2.570 -3.874 0.389 RESID 25 (V): 3.811 0.044 ----- -2.764 -2.545 0.988 RESID 26 (S): -1.362 0.015 ----- -2.548 -1.513 0.748 RESID 27 (V): -7.491 1.037 ----- -3.938 2.499 -0.465 RESID 28 (S): -5.459 0.844 ----- -4.829 -1.599 0.337 RESID 29 (I): 2.455 0.475 ----- -2.586 -1.473 1.129 RESID 30 (G): -0.259 ----- ----- -2.224 ----- 0.238 RESID 31 (G): 3.815 ----- ----- -2.007 ----- 1.655 RESID 32 (A): 1.570 0.121 ----- -1.946 -1.667 0.375 RESID 33 (D): 1.745 -1.051 ----- -2.295 -2.533 0.103 RESID 34 (K): -2.330 -0.423 ----- 0.390 -1.276 -0.244 RESID 35 (G): -4.543 ----- ----- -1.934 ----- 0.566 RESID 36 (G): 2.441 ----- ----- -3.920 ----- -0.020 RESID 37 (P): ----- -0.114 ----- -2.168 -3.534 ----- RESID 38 (A): 4.191 -0.312 ----- -2.775 -3.835 -0.649 RESID 39 (K): -0.740 -0.212 ----- -1.325 -1.902 -0.377 RESID 40 (L): -2.766 -0.139 ----- -3.481 -3.383 -0.922 RESID 41 (Y): -1.123 0.040 ----- -3.171 -2.219 -0.303 RESID 42 (N): -2.153 0.086 ----- -3.847 -3.403 -0.441 RESID 43 (D): -2.843 -0.381 ----- -2.822 -2.468 -0.131 RESID 44 (K): -0.631 0.089 ----- -3.494 -2.224 -0.616 RESID 45 (G): 0.474 ----- ----- -2.469 ----- 0.019 RESID 46 (E): 0.749 -0.346 ----- -2.778 -4.713 0.050 RESID 47 (Y): -1.858 0.296 ----- -4.126 -2.582 -0.174 RESID 48 (I): 1.262 -0.094 ----- -1.654 -2.080 0.473 RESID 49 (G): -1.760 ----- ----- -3.209 ----- -0.871 RESID 50 (D): -0.938 0.112 ----- -2.720 -4.531 -0.320 RESID 51 (S): 0.627 -0.737 ----- -1.729 -4.228 0.239 RESID 52 (Y): 6.315 0.060 ----- -2.403 0.085 0.386 RESID 53 (S): 7.509 -0.195 ----- -3.305 -5.208 -0.614 RESID 54 (A): 3.468 -0.471 ----- -2.041 -2.002 -0.603 RESID 55 (Q): -1.543 -0.364 ----- -1.178 -5.506 -0.494 RESID 56 (I): -2.102 0.099 ----- -2.746 -0.568 0.205 RESID 57 (R): 3.803 0.108 ----- -1.845 -1.972 1.052 RESID 58 (T): -0.669 -0.058 ----- -3.074 -3.925 -0.311 RESID 59 (A): 0.178 0.025 ----- -1.793 -2.048 0.023 RESID 60 (T): 0.070 0.396 ----- -4.001 -2.402 -0.024 RESID 61 (M): 1.039 -0.347 ----- -0.934 -4.994 -0.610 RESID 62 (S): 2.831 0.464 ----- -3.685 -1.614 -0.296 RESID 63 (C): 2.306 -0.232 ----- -2.805 -3.884 0.304 RESID 64 (C): 4.176 0.519 ----- -2.770 -1.435 0.279 RESID 65 (T): -1.788 -0.041 ----- -1.420 -1.744 0.185 RESID 66 (N): -4.071 -0.047 ----- -1.745 -2.712 0.761 RESID 67 (G): 0.235 ----- ----- -1.433 ----- -0.375 RESID 69 (A): -0.683 -0.296 ----- -1.571 -3.968 0.300 RESID 70 (F): -1.807 0.086 ----- -4.960 -4.938 0.127 RESID 71 (F): -3.029 -0.463 ----- -1.625 -3.270 -0.544 RESID 72 (M): 0.547 -0.138 ----- -1.568 -0.897 -0.278 RESID 73 (T): 2.567 -0.301 ----- -2.309 -2.275 0.476 RESID 74 (C): -1.490 -0.085 ----- -2.773 -0.536 0.628 RESID 75 (A): 8.672 0.501 ----- -4.355 -1.361 1.350 RESID 76 (G): 0.945 ----- ----- -2.731 ----- 0.169 RESID 77 (S): 1.344 -0.395 ----- -2.534 -3.858 0.390 RESID 78 (V): 4.668 -0.412 ----- -2.736 -2.677 0.233 RESID 79 (S): -3.002 0.251 ----- -4.434 -2.473 -0.640 RESID 80 (S): -1.323 -0.335 ----- -1.533 -2.333 -0.543 RESID 81 (I): 4.030 -0.033 ----- -2.642 -1.583 -0.135 RESID 82 (S): 1.618 -0.522 ----- 0.189 -3.244 0.628 RESID 83 (E): -0.958 -0.008 ----- -3.236 -2.196 0.060 RESID 84 (A): -2.165 -0.492 ----- -2.751 -2.339 0.209 RESID 85 (G): 0.401 ----- ----- -2.304 ----- -0.524 RESID 86 (K): -1.768 0.194 ----- -4.653 -2.239 -0.024 RESID 87 (R): -1.719 0.556 ----- -3.423 -0.601 1.195 RESID 88 (L): 3.663 -0.235 ----- -4.784 -2.083 0.176 RESID 89 (H): -0.787 0.148 ----- -3.139 -4.014 -0.017 RESID 90 (I): -2.156 0.330 ----- -3.740 -1.095 0.372 RESID 91 (T): -0.610 0.236 ----- -3.402 -1.258 -0.106 RESID 92 (V): 3.840 -0.127 ----- -2.191 -2.310 0.971 RESID 93 (I): 2.885 -0.491 ----- -2.201 -3.143 0.221 RESID 94 (G): -1.030 ----- ----- -1.966 ----- -0.141 RESID 95 (Y): -1.667 -0.128 ----- -2.693 -1.815 0.457 RESID 96 (I): -6.445 0.148 ----- -1.684 -2.769 -0.903 RESID 97 (D): -0.570 -0.082 ----- -1.783 -3.174 0.882 RESID 98 (D): -0.833 0.416 ----- ----- -4.650 -0.717 RESID 99 (K): 4.997 -0.065 ----- -2.584 -4.294 0.308 RESID 100 (E): 6.053 -0.508 ----- -0.356 -3.962 0.595 RESID 101 (V): 4.165 0.148 ----- -3.355 -2.267 0.553 RESID 102 (N): -1.031 -0.060 ----- -3.453 -2.351 -0.091 RESID 103 (R): -4.309 -0.116 ----- -2.982 -1.085 -0.228 RESID 104 (L): 4.477 -0.215 ----- -3.634 -0.609 0.866 RESID 105 (E): 2.332 0.551 ----- -4.213 -1.342 -0.023 RESID 106 (K): 3.686 -0.102 ----- -3.665 -1.808 0.418 RESID 107 (E): 2.377 0.185 ----- -3.241 -2.761 -0.114 RESID 108 (Y): 3.250 -0.101 ----- -2.559 -3.688 0.349 RESID 109 (I): 1.896 0.425 ----- -3.232 -3.600 0.051 RESID 110 (T): 1.792 0.142 ----- -2.364 -2.848 0.759 RESID 111 (D): -2.347 -0.039 ----- -3.180 -1.072 0.588 RESID 112 (G): -0.541 ----- ----- -2.355 ----- -0.480 RESID 113 (N): -0.368 0.080 ----- -3.909 -1.681 0.410 RESID 114 (T): 4.061 0.017 ----- -0.946 -2.981 0.296 RESID 115 (L): 11.016 -0.221 ----- -2.155 -4.254 0.469 RESID 116 (I): 2.876 -0.301 ----- -1.999 -4.152 0.210 RESID 117 (E): 1.901 -0.085 ----- -2.813 -2.591 -0.205 RESID 118 (T): 0.142 -0.238 ----- -3.144 -1.688 0.235 RESID 119 (F): 0.477 -0.001 ----- -3.383 -1.328 -0.700 RESID 120 (S): -0.352 0.705 ----- -2.924 -3.130 0.124 RESID 121 (V): -0.435 -0.077 ----- -3.030 -0.209 0.113 RESID 122 (S): -2.880 0.446 ----- -4.718 -1.369 -0.586 RESID 123 (T): 0.917 -0.421 ----- -2.013 -4.640 -0.367 RESID 124 (K): -1.273 -0.179 ----- -3.305 -2.809 -0.317 RESID 125 (E): -2.756 -0.421 ----- -2.073 -3.052 -0.413 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 121 Average Difference: -0.524 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 109 Average Difference: 0.047 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.800 ppm Count: 122 Average Difference: 2.608 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 2.878 ppm Count: 110 Average Difference: 2.556 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 121 Average Difference: -0.100 +/- 0.508 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 51.990 -1.292 RESID 2 (A): CB 16.688 16.688 20.368 -3.680 RESID 3 (S): N 113.663 113.663 118.181 -4.518 RESID 3 (S): HA 4.296 4.296 4.727 -0.431 RESID 3 (S): CA 55.573 55.573 58.433 -2.860 RESID 3 (S): CB 60.888 60.888 63.588 -2.700 RESID 3 (S): H 8.301 8.301 8.437 -0.136 RESID 4 (D): N 121.532 121.532 124.194 -2.662 RESID 4 (D): HA 4.394 4.394 4.745 -0.351 RESID 4 (D): CA 51.748 51.748 54.755 -3.007 RESID 4 (D): CB 38.614 38.614 42.215 -3.601 RESID 4 (D): H 7.874 7.874 8.367 -0.493 RESID 5 (F): N 119.126 119.126 123.297 -4.171 RESID 5 (F): HA 4.535 4.535 4.927 -0.392 RESID 5 (F): CA 54.589 54.589 56.740 -2.151 RESID 5 (F): CB 37.079 37.079 39.625 -2.546 RESID 5 (F): H 7.832 7.832 7.996 -0.164 RESID 6 (Q): N 122.092 122.092 124.842 -2.750 RESID 6 (Q): HA 4.417 4.417 4.422 -0.005 RESID 6 (Q): CA 53.128 53.128 54.506 -1.378 RESID 6 (Q): CB 27.477 27.477 27.825 -0.348 RESID 6 (Q): H 8.447 8.447 8.632 -0.185 RESID 7 (T): N 114.717 114.717 116.176 -1.459 RESID 7 (T): HA 5.035 5.035 4.185 0.850 RESID 7 (T): CA 57.906 57.906 62.000 -4.094 RESID 7 (T): CB 68.370 68.370 69.475 -1.105 RESID 7 (T): H 8.145 8.145 8.161 -0.016 RESID 8 (G): N 111.628 111.628 109.105 2.523 RESID 8 (G): CA 43.774 43.774 45.688 -1.914 RESID 8 (G): H 9.234 9.234 8.458 0.776 RESID 9 (I): N 119.585 119.585 122.145 -2.560 RESID 9 (I): HA 3.934 3.934 4.533 -0.599 RESID 9 (I): CA 58.907 58.907 60.390 -1.483 RESID 9 (I): CB 35.738 35.738 40.852 -5.114 RESID 9 (I): H 8.603 8.603 7.970 0.633 RESID 10 (H): N 133.616 133.616 126.909 6.707 RESID 10 (H): HA 5.185 5.185 5.126 0.059 RESID 10 (H): CA 53.587 53.587 55.937 -2.350 RESID 10 (H): CB 30.817 30.817 31.517 -0.700 RESID 10 (H): H 8.599 8.599 8.862 -0.263 RESID 11 (K): N 122.949 122.949 119.684 3.265 RESID 11 (K): HA 5.236 5.236 4.959 0.277 RESID 11 (K): CA 52.748 52.748 55.750 -3.002 RESID 11 (K): CB 35.137 35.137 36.629 -1.492 RESID 11 (K): H 8.775 8.775 8.674 0.101 RESID 12 (I): N 125.260 125.260 121.019 4.241 RESID 12 (I): HA 5.273 5.273 4.825 0.448 RESID 12 (I): CA 55.780 55.780 59.879 -4.099 RESID 12 (I): CB 38.767 38.767 41.538 -2.771 RESID 12 (I): H 8.578 8.578 8.990 -0.412 RESID 13 (V): N 126.515 126.515 127.729 -1.214 RESID 13 (V): HA 4.795 4.795 4.645 0.150 RESID 13 (V): CA 58.115 58.115 61.188 -3.073 RESID 13 (V): CB 32.948 32.948 34.417 -1.469 RESID 13 (V): H 9.052 9.052 9.025 0.027 RESID 14 (I): N 125.803 125.803 125.759 0.044 RESID 14 (I): HA 5.008 5.008 5.149 -0.141 RESID 14 (I): CA 57.539 57.539 59.643 -2.104 RESID 14 (I): CB 38.656 38.656 41.923 -3.267 RESID 14 (I): H 8.974 8.974 8.763 0.211 RESID 15 (Q): N 125.773 125.773 121.982 3.791 RESID 15 (Q): HA 5.433 5.433 5.205 0.228 RESID 15 (Q): CA 51.002 51.002 54.250 -3.248 RESID 15 (Q): CB 29.637 29.637 33.688 -4.051 RESID 15 (Q): H 9.244 9.244 8.894 0.350 RESID 16 (Q): N 119.832 119.832 117.628 2.204 RESID 16 (Q): HA 5.741 5.741 5.433 0.308 RESID 16 (Q): CA 50.572 50.572 54.460 -3.888 RESID 16 (Q): CB 30.039 30.039 32.820 -2.781 RESID 16 (Q): H 8.964 8.964 8.823 0.141 RESID 17 (S): N 115.201 115.201 114.969 0.232 RESID 17 (S): HA 4.526 4.526 4.828 -0.302 RESID 17 (S): CA 54.831 54.831 57.917 -3.086 RESID 17 (S): CB 62.930 62.930 65.453 -2.523 RESID 17 (S): H 8.770 8.770 8.371 0.399 RESID 18 (G): N 109.321 109.321 110.584 -1.263 RESID 18 (G): CA 41.737 41.737 46.114 -4.377 RESID 18 (G): H 8.798 8.798 8.330 0.468 RESID 19 (D): N 128.121 128.121 122.446 5.675 RESID 19 (D): HA 5.071 5.071 5.192 -0.121 RESID 19 (D): CA 51.251 51.251 53.377 -2.126 RESID 19 (D): CB 37.872 37.872 41.818 -3.946 RESID 19 (D): H 9.708 9.708 8.548 1.160 RESID 20 (T): N 111.610 111.610 111.192 0.418 RESID 20 (T): HA 3.615 3.615 4.183 -0.568 RESID 20 (T): CA 63.331 63.331 64.982 -1.651 RESID 20 (T): CB 64.873 64.873 68.289 -3.416 RESID 20 (T): H 8.136 8.136 8.498 -0.362 RESID 21 (D): N 118.304 118.304 120.944 -2.640 RESID 21 (D): HA 4.639 4.639 4.819 -0.180 RESID 21 (D): CA 52.945 52.945 55.494 -2.549 RESID 21 (D): CB 37.785 37.785 41.372 -3.587 RESID 21 (D): H 8.566 8.566 7.993 0.573 RESID 22 (S): N 114.253 114.253 114.860 -0.607 RESID 22 (S): HA 4.384 4.384 4.594 -0.210 RESID 22 (S): CA 57.170 57.170 57.537 -0.367 RESID 22 (S): CB 61.441 61.441 63.735 -2.294 RESID 22 (S): H 8.076 8.076 7.807 0.269 RESID 23 (F): N 119.853 119.853 118.692 1.161 RESID 23 (F): HA 5.010 5.010 5.217 -0.207 RESID 23 (F): CA 53.272 53.272 56.787 -3.515 RESID 23 (F): CB 42.021 42.021 43.353 -1.332 RESID 23 (F): H 7.611 7.611 7.775 -0.164 RESID 24 (E): N 119.255 119.255 123.549 -4.294 RESID 24 (E): HA 4.571 4.571 4.685 -0.114 RESID 24 (E): CA 52.642 52.642 54.998 -2.356 RESID 24 (E): CB 28.881 28.881 28.962 -0.081 RESID 24 (E): H 8.958 8.958 8.904 0.054 RESID 25 (V): N 130.637 130.637 123.289 7.348 RESID 25 (V): HA 4.859 4.859 4.092 0.767 RESID 25 (V): CA 58.548 58.548 62.903 -4.355 RESID 25 (V): CB 30.439 30.439 32.426 -1.987 RESID 25 (V): H 9.678 9.678 7.658 2.020 RESID 26 (S): N 122.555 122.555 125.078 -2.523 RESID 26 (S): HA 5.289 5.289 5.323 -0.034 RESID 26 (S): CA 54.088 54.088 56.773 -2.685 RESID 26 (S): CB 62.476 62.476 65.039 -2.563 RESID 26 (S): H 8.883 8.883 8.918 -0.035 RESID 27 (V): N 113.682 113.682 119.982 -6.300 RESID 27 (V): HA 5.269 5.269 4.596 0.673 RESID 27 (V): CA 56.005 56.005 59.840 -3.835 RESID 27 (V): CB 34.158 34.158 33.068 1.090 RESID 27 (V): H 8.493 8.493 8.908 -0.415 RESID 28 (S): N 116.852 116.852 122.520 -5.668 RESID 28 (S): HA 5.410 5.410 4.617 0.793 RESID 28 (S): CA 54.633 54.633 58.982 -4.349 RESID 28 (S): CB 62.095 62.095 63.729 -1.634 RESID 28 (S): H 8.709 8.709 8.285 0.424 RESID 29 (I): N 128.765 128.765 126.623 2.142 RESID 29 (I): HA 5.224 5.224 4.498 0.726 RESID 29 (I): CA 57.247 57.247 60.226 -2.979 RESID 29 (I): CB 39.144 39.144 40.135 -0.991 RESID 29 (I): H 9.631 9.631 8.578 1.053 RESID 30 (G): N 112.478 112.478 113.281 -0.803 RESID 30 (G): CA 42.140 42.140 44.365 -2.225 RESID 30 (G): H 8.095 8.095 7.768 0.327 RESID 31 (G): N 108.502 108.502 104.322 4.180 RESID 31 (G): CA 43.201 43.201 45.154 -1.953 RESID 31 (G): H 9.755 9.755 8.143 1.612 RESID 32 (A): N 122.020 122.020 121.190 0.830 RESID 32 (A): HA 4.967 4.967 5.294 -0.327 RESID 32 (A): CA 48.540 48.540 50.098 -1.558 RESID 32 (A): CB 21.078 21.078 22.370 -1.292 RESID 32 (A): H 7.338 7.338 7.286 0.052 RESID 33 (D): N 121.217 121.217 121.022 0.195 RESID 33 (D): HA 3.680 3.680 4.880 -1.200 RESID 33 (D): CA 49.520 49.520 52.472 -2.952 RESID 33 (D): CB 40.840 40.840 44.346 -3.506 RESID 33 (D): H 8.945 8.945 9.001 -0.056 RESID 34 (K): N 117.693 117.693 121.696 -4.003 RESID 34 (K): HA 4.017 4.017 4.225 -0.208 RESID 34 (K): CA 56.700 56.700 56.713 -0.013 RESID 34 (K): CB 29.772 29.772 30.854 -1.082 RESID 34 (K): H 8.200 8.200 8.675 -0.475 RESID 35 (G): N 106.697 106.697 110.803 -4.106 RESID 35 (G): CA 42.719 42.719 44.496 -1.777 RESID 35 (G): H 8.653 8.653 8.530 0.123 RESID 36 (G): N 110.824 110.824 108.576 2.248 RESID 36 (G): CA 41.099 41.099 45.333 -4.234 RESID 36 (G): H 7.601 7.601 7.855 -0.254 RESID 37 (P): HA 4.571 4.571 4.779 -0.208 RESID 37 (P): CA 60.012 60.012 62.169 -2.157 RESID 37 (P): CB 29.470 29.470 32.155 -2.685 RESID 38 (A): N 127.841 127.841 129.083 -1.242 RESID 38 (A): HA 4.127 4.127 4.215 -0.088 RESID 38 (A): CA 48.117 48.117 51.819 -3.702 RESID 38 (A): CB 16.655 16.655 19.437 -2.782 RESID 38 (A): H 7.486 7.486 8.103 -0.617 RESID 39 (K): N 121.148 121.148 124.031 -2.883 RESID 39 (K): HA 4.115 4.115 4.380 -0.265 RESID 39 (K): CA 55.674 55.674 57.074 -1.400 RESID 39 (K): CB 31.223 31.223 33.105 -1.882 RESID 39 (K): H 8.042 8.042 8.490 -0.448 RESID 40 (L): N 118.817 118.817 121.079 -2.262 RESID 40 (L): HA 5.122 5.122 5.037 0.085 RESID 40 (L): CA 50.156 50.156 53.009 -2.853 RESID 40 (L): CB 42.172 42.172 43.537 -1.365 RESID 40 (L): H 7.901 7.901 8.766 -0.865 RESID 41 (Y): N 117.843 117.843 119.880 -2.037 RESID 41 (Y): HA 5.303 5.303 5.250 0.053 RESID 41 (Y): CA 53.394 53.394 56.479 -3.085 RESID 41 (Y): CB 39.419 39.419 41.735 -2.316 RESID 41 (Y): H 9.109 9.109 9.566 -0.457 RESID 42 (N): N 117.689 117.689 120.144 -2.455 RESID 42 (N): HA 4.984 4.984 4.893 0.091 RESID 42 (N): CA 48.001 48.001 51.857 -3.856 RESID 42 (N): CB 36.514 36.514 39.768 -3.254 RESID 42 (N): H 8.239 8.239 8.752 -0.513 RESID 43 (D): N 116.760 116.760 119.529 -2.769 RESID 43 (D): HA 4.170 4.170 4.514 -0.344 RESID 43 (D): CA 53.123 53.123 56.043 -2.920 RESID 43 (D): CB 37.355 37.355 40.552 -3.197 RESID 43 (D): H 8.650 8.650 8.777 -0.127 RESID 44 (K): N 118.108 118.108 117.617 0.491 RESID 44 (K): HA 4.359 4.359 4.330 0.029 RESID 44 (K): CA 52.676 52.676 56.118 -3.442 RESID 44 (K): CB 30.170 30.170 32.995 -2.825 RESID 44 (K): H 7.505 7.505 8.112 -0.607 RESID 45 (G): N 108.163 108.163 107.786 0.377 RESID 45 (G): CA 42.988 42.988 45.252 -2.264 RESID 45 (G): H 8.117 8.117 7.897 0.220 RESID 46 (E): N 120.173 120.173 118.872 1.301 RESID 46 (E): HA 4.345 4.345 4.713 -0.368 RESID 46 (E): CA 52.409 52.409 55.001 -2.592 RESID 46 (E): CB 27.408 27.408 30.537 -3.129 RESID 46 (E): H 7.884 7.884 8.006 -0.122 RESID 47 (Y): N 123.803 123.803 121.557 2.246 RESID 47 (Y): HA 4.351 4.351 3.789 0.562 RESID 47 (Y): CA 54.317 54.317 57.840 -3.523 RESID 47 (Y): CB 35.858 35.858 38.551 -2.693 RESID 47 (Y): H 8.710 8.710 8.620 0.090 RESID 48 (I): N 123.458 123.458 118.731 4.727 RESID 48 (I): HA 4.173 4.173 4.378 -0.205 RESID 48 (I): CA 58.314 58.314 60.705 -2.391 RESID 48 (I): CB 36.129 36.129 39.151 -3.022 RESID 48 (I): H 8.416 8.416 8.793 -0.377 RESID 49 (G): N 107.257 107.257 110.025 -2.768 RESID 49 (G): CA 41.367 41.367 45.818 -4.451 RESID 49 (G): H 5.472 5.472 7.654 -2.182 RESID 50 (D): N 116.887 116.887 115.982 0.905 RESID 50 (D): HA 5.043 5.043 4.941 0.102 RESID 50 (D): CA 50.588 50.588 53.581 -2.993 RESID 50 (D): CB 37.448 37.448 42.449 -5.001 RESID 50 (D): H 8.234 8.234 8.629 -0.395 RESID 51 (S): N 112.664 112.664 113.762 -1.098 RESID 51 (S): HA 4.439 4.439 4.656 -0.217 RESID 51 (S): CA 55.489 55.489 58.186 -2.697 RESID 51 (S): CB 61.559 61.559 64.609 -3.050 RESID 51 (S): H 7.689 7.689 7.709 -0.020 RESID 52 (Y): N 122.672 122.672 122.904 -0.232 RESID 52 (Y): HA 4.732 4.732 4.958 -0.226 RESID 52 (Y): CA 55.168 55.168 57.015 -1.847 RESID 52 (Y): CB 38.599 38.599 39.233 -0.634 RESID 52 (Y): H 8.231 8.231 8.172 0.059 RESID 53 (S): N 123.803 123.803 116.132 7.671 RESID 53 (S): HA 5.429 5.429 5.585 -0.156 RESID 53 (S): CA 53.508 53.508 57.041 -3.533 RESID 53 (S): CB 61.674 61.674 66.036 -4.362 RESID 53 (S): H 8.008 8.008 8.618 -0.610 RESID 54 (A): N 125.516 125.516 123.835 1.681 RESID 54 (A): HA 4.289 4.289 4.809 -0.520 RESID 54 (A): CA 49.097 49.097 50.779 -1.682 RESID 54 (A): CB 20.259 20.259 22.039 -1.780 RESID 54 (A): H 8.089 8.089 8.889 -0.800 RESID 55 (Q): N 118.838 118.838 118.742 0.096 RESID 55 (Q): HA 4.975 4.975 5.003 -0.028 RESID 55 (Q): CA 52.306 52.306 53.684 -1.379 RESID 55 (Q): CB 26.138 26.138 32.402 -6.264 RESID 55 (Q): H 8.100 8.100 8.509 -0.409 RESID 56 (I): N 124.748 124.748 127.148 -2.400 RESID 56 (I): HA 4.246 4.246 4.227 0.019 RESID 56 (I): CA 57.529 57.529 60.313 -2.784 RESID 56 (I): CB 34.915 34.915 35.790 -0.875 RESID 56 (I): H 8.910 8.910 8.290 0.620 RESID 57 (R): N 127.183 127.183 124.372 2.811 RESID 57 (R): HA 4.777 4.777 4.639 0.138 RESID 57 (R): CA 52.455 52.455 55.715 -3.260 RESID 57 (R): CB 28.839 28.839 30.974 -2.135 RESID 57 (R): H 8.979 8.979 8.115 0.864 RESID 58 (T): N 109.995 109.995 109.656 0.339 RESID 58 (T): HA 4.529 4.529 4.728 -0.199 RESID 58 (T): CA 57.124 57.124 59.481 -2.357 RESID 58 (T): CB 68.143 68.143 70.918 -2.775 RESID 58 (T): H 7.150 7.150 7.391 -0.241 RESID 59 (A): N 123.143 123.143 122.023 1.120 RESID 59 (A): HA 4.167 4.167 4.177 -0.010 RESID 59 (A): CA 52.603 52.603 54.186 -1.583 RESID 59 (A): CB 16.910 16.910 19.076 -2.166 RESID 59 (A): H 8.531 8.531 8.501 0.030 RESID 60 (T): N 105.988 105.988 106.398 -0.410 RESID 60 (T): HA 5.471 5.471 4.993 0.478 RESID 60 (T): CA 56.904 56.904 61.048 -4.144 RESID 60 (T): CB 69.111 69.111 71.758 -2.647 RESID 60 (T): H 7.521 7.521 7.536 -0.015 RESID 61 (M): N 124.706 124.706 121.291 3.415 RESID 61 (M): HA 4.641 4.641 4.952 -0.311 RESID 61 (M): CA 52.883 52.883 54.585 -1.702 RESID 61 (M): CB 32.345 32.345 37.470 -5.125 RESID 61 (M): H 8.758 8.758 9.246 -0.488 RESID 62 (S): N 117.004 117.004 116.077 0.927 RESID 62 (S): HA 5.551 5.551 5.510 0.041 RESID 62 (S): CA 54.255 54.255 57.551 -3.296 RESID 62 (S): CB 64.130 64.130 65.866 -1.736 RESID 62 (S): H 8.164 8.164 8.560 -0.396 RESID 63 (C): N 120.270 120.270 118.851 1.419 RESID 63 (C): HA 5.075 5.075 5.170 -0.095 RESID 63 (C): CA 54.676 54.676 57.530 -2.854 RESID 63 (C): CB 28.679 28.679 32.555 -3.876 RESID 63 (C): H 8.537 8.537 8.894 -0.357 RESID 64 (C): N 120.868 120.868 118.271 2.597 RESID 64 (C): HA 5.918 5.918 5.418 0.500 RESID 64 (C): CA 53.204 53.204 56.762 -3.558 RESID 64 (C): CB 30.216 30.216 31.625 -1.409 RESID 64 (C): H 9.307 9.307 8.796 0.511 RESID 65 (T): N 109.830 109.830 111.909 -2.079 RESID 65 (T): HA 5.426 5.426 5.290 0.136 RESID 65 (T): CA 58.465 58.465 60.242 -1.777 RESID 65 (T): CB 69.665 69.665 71.010 -1.345 RESID 65 (T): H 8.447 8.447 8.571 -0.124 RESID 66 (N): N 114.459 114.459 117.816 -3.357 RESID 66 (N): HA 4.656 4.656 4.568 0.088 RESID 66 (N): CA 49.879 49.879 51.917 -2.038 RESID 66 (N): CB 36.267 36.267 39.041 -2.774 RESID 66 (N): H 9.300 9.300 8.463 0.837 RESID 67 (G): N 103.647 103.647 103.905 -0.258 RESID 67 (G): CA 43.796 43.796 45.813 -2.018 RESID 67 (G): H 8.237 8.237 8.511 -0.274 RESID 69 (A): N 121.911 121.911 123.613 -1.702 RESID 69 (A): HA 4.244 4.244 4.651 -0.407 RESID 69 (A): CA 49.758 49.758 51.528 -1.770 RESID 69 (A): CB 17.376 17.376 21.394 -4.018 RESID 69 (A): H 7.677 7.677 7.437 0.240 RESID 70 (F): N 114.118 114.118 116.514 -2.396 RESID 70 (F): HA 4.965 4.965 5.002 -0.037 RESID 70 (F): CA 53.129 53.129 58.217 -5.088 RESID 70 (F): CB 37.917 37.917 42.696 -4.779 RESID 70 (F): H 8.549 8.549 8.147 0.402 RESID 71 (F): N 110.252 110.252 113.869 -3.617 RESID 71 (F): HA 4.247 4.247 4.837 -0.590 RESID 71 (F): CA 54.475 54.475 55.539 -1.064 RESID 71 (F): CB 38.123 38.123 41.181 -3.058 RESID 71 (F): H 6.617 6.617 6.779 -0.162 RESID 72 (M): N 118.637 118.637 118.045 0.592 RESID 72 (M): HA 4.800 4.800 4.740 0.060 RESID 72 (M): CA 53.108 53.108 54.995 -1.887 RESID 72 (M): CB 35.826 35.826 37.185 -1.359 RESID 72 (M): H 8.162 8.162 8.460 -0.298 RESID 73 (T): N 117.278 117.278 115.827 1.451 RESID 73 (T): HA 5.018 5.018 5.191 -0.173 RESID 73 (T): CA 58.316 58.316 61.323 -3.007 RESID 73 (T): CB 69.118 69.118 72.010 -2.892 RESID 73 (T): H 9.220 9.220 8.276 0.944 RESID 74 (C): N 124.101 124.101 125.934 -1.833 RESID 74 (C): HA 5.076 5.076 5.249 -0.173 RESID 74 (C): CA 54.219 54.219 57.292 -3.073 RESID 74 (C): CB 27.012 27.012 29.683 -2.671 RESID 74 (C): H 8.958 8.958 8.639 0.319 RESID 75 (A): N 132.901 132.901 130.376 2.525 RESID 75 (A): HA 4.975 4.975 5.373 -0.398 RESID 75 (A): CA 47.826 47.826 50.356 -2.530 RESID 75 (A): CB 18.111 18.111 21.401 -3.290 RESID 75 (A): H 8.834 8.834 8.226 0.608 RESID 76 (G): N 110.691 110.691 111.676 -0.985 RESID 76 (G): CA 41.784 41.784 43.830 -2.046 RESID 76 (G): H 8.265 8.265 7.553 0.712 RESID 77 (S): N 115.145 115.145 113.547 1.598 RESID 77 (S): HA 4.980 4.980 4.664 0.316 RESID 77 (S): CA 54.022 54.022 57.239 -3.217 RESID 77 (S): CB 62.987 62.987 66.505 -3.518 RESID 77 (S): H 8.723 8.723 8.762 -0.039 RESID 78 (V): N 124.775 124.775 118.324 6.451 RESID 78 (V): HA 4.634 4.634 4.967 -0.333 RESID 78 (V): CA 58.437 58.437 59.884 -1.447 RESID 78 (V): CB 32.177 32.177 34.715 -2.538 RESID 78 (V): H 8.963 8.963 8.798 0.165 RESID 79 (S): N 118.951 118.951 119.470 -0.519 RESID 79 (S): HA 5.619 5.619 5.156 0.463 RESID 79 (S): CA 53.011 53.011 57.087 -4.076 RESID 79 (S): CB 64.197 64.197 65.982 -1.785 RESID 79 (S): H 8.661 8.661 8.305 0.356 RESID 80 (S): N 114.750 114.750 114.316 0.434 RESID 80 (S): HA 4.439 4.439 4.957 -0.518 RESID 80 (S): CA 56.198 56.198 57.550 -1.352 RESID 80 (S): CB 63.490 63.490 65.293 -1.802 RESID 80 (S): H 8.563 8.563 8.615 -0.052 RESID 81 (I): N 120.003 120.003 117.510 2.493 RESID 81 (I): HA 4.576 4.576 4.564 0.012 RESID 81 (I): CA 57.951 57.951 60.428 -2.478 RESID 81 (I): CB 36.011 36.011 39.249 -3.238 RESID 81 (I): H 8.366 8.366 8.518 -0.152 RESID 82 (S): N 119.139 119.139 117.914 1.225 RESID 82 (S): HA 4.158 4.158 4.512 -0.354 RESID 82 (S): CA 56.910 56.910 57.096 -0.187 RESID 82 (S): CB 62.055 62.055 65.062 -3.007 RESID 82 (S): H 8.204 8.204 7.413 0.791 RESID 83 (E): N 118.350 118.350 119.718 -1.368 RESID 83 (E): HA 4.133 4.133 4.220 -0.087 RESID 83 (E): CA 53.267 53.267 56.428 -3.161 RESID 83 (E): CB 27.763 27.763 30.528 -2.765 RESID 83 (E): H 8.381 8.381 8.590 -0.209 RESID 84 (A): N 121.665 121.665 122.425 -0.760 RESID 84 (A): HA 3.542 3.542 4.071 -0.529 RESID 84 (A): CA 50.621 50.621 53.237 -2.616 RESID 84 (A): CB 16.540 16.540 19.090 -2.550 RESID 84 (A): H 8.482 8.482 8.368 0.114 RESID 85 (G): N 108.356 108.356 106.271 2.085 RESID 85 (G): CA 42.955 42.955 45.630 -2.675 RESID 85 (G): H 8.078 8.078 8.795 -0.717 RESID 86 (K): N 121.491 121.491 120.639 0.852 RESID 86 (K): HA 4.638 4.638 4.287 0.351 RESID 86 (K): CA 51.073 51.073 56.414 -5.341 RESID 86 (K): CB 29.750 29.750 33.136 -3.386 RESID 86 (K): H 8.225 8.225 7.479 0.746 RESID 87 (R): N 121.874 121.874 117.277 4.597 RESID 87 (R): HA 5.673 5.673 5.414 0.259 RESID 87 (R): CA 52.139 52.139 54.900 -2.761 RESID 87 (R): CB 32.163 32.163 34.733 -2.570 RESID 87 (R): H 9.979 9.979 8.315 1.664 RESID 88 (L): N 125.264 125.264 121.615 3.649 RESID 88 (L): HA 4.562 4.562 4.711 -0.149 RESID 88 (L): CA 50.284 50.284 54.957 -4.673 RESID 88 (L): CB 42.309 42.309 44.281 -1.972 RESID 88 (L): H 8.756 8.756 8.483 0.273 RESID 89 (H): N 125.453 125.453 126.593 -1.140 RESID 89 (H): HA 5.188 5.188 5.120 0.068 RESID 89 (H): CA 51.389 51.389 54.577 -3.188 RESID 89 (H): CB 27.731 27.731 32.825 -5.094 RESID 89 (H): H 8.910 8.910 9.008 -0.098 RESID 90 (I): N 126.486 126.486 127.322 -0.836 RESID 90 (I): HA 5.020 5.020 4.816 0.204 RESID 90 (I): CA 55.642 55.642 59.653 -4.011 RESID 90 (I): CB 38.696 38.696 40.983 -2.287 RESID 90 (I): H 8.689 8.689 8.566 0.123 RESID 91 (T): N 123.200 123.200 123.354 -0.154 RESID 91 (T): HA 5.017 5.017 4.646 0.371 RESID 91 (T): CA 58.555 58.555 61.671 -3.116 RESID 91 (T): CB 68.702 68.702 69.584 -0.882 RESID 91 (T): H 8.636 8.636 8.940 -0.304 RESID 92 (V): N 127.071 127.071 123.739 3.332 RESID 92 (V): HA 5.018 5.018 4.702 0.316 RESID 92 (V): CA 57.969 57.969 60.824 -2.855 RESID 92 (V): CB 31.323 31.323 32.976 -1.653 RESID 92 (V): H 9.162 9.162 9.004 0.158 RESID 93 (I): N 127.095 127.095 125.869 1.226 RESID 93 (I): HA 4.461 4.461 5.164 -0.703 RESID 93 (I): CA 57.972 57.972 59.683 -1.711 RESID 93 (I): CB 38.929 38.929 41.618 -2.689 RESID 93 (I): H 9.313 9.313 8.669 0.644 RESID 94 (G): N 111.893 111.893 112.334 -0.441 RESID 94 (G): CA 41.781 41.781 43.297 -1.516 RESID 94 (G): H 8.577 8.577 8.632 -0.055 RESID 95 (Y): N 123.099 123.099 116.017 7.082 RESID 95 (Y): HA 5.399 5.399 5.375 0.024 RESID 95 (Y): CA 54.052 54.052 57.659 -3.607 RESID 95 (Y): CB 41.285 41.285 44.074 -2.789 RESID 95 (Y): H 9.640 9.640 8.585 1.055 RESID 96 (I): N 116.705 116.705 121.832 -5.127 RESID 96 (I): HA 4.208 4.208 4.171 0.037 RESID 96 (I): CA 58.977 58.977 60.911 -1.934 RESID 96 (I): CB 37.245 37.245 38.919 -1.674 RESID 96 (I): H 8.270 8.270 8.690 -0.420 RESID 97 (D): N 130.442 130.442 126.453 3.989 RESID 97 (D): HA 4.165 4.165 4.257 -0.092 RESID 97 (D): CA 53.736 53.736 58.043 -4.307 RESID 97 (D): CB 36.870 36.870 40.302 -3.432 RESID 97 (D): H 9.849 9.849 9.076 0.773 RESID 98 (D): N 114.957 114.957 118.251 -3.294 RESID 98 (D): HA 4.694 4.694 4.908 -0.214 RESID 98 (D): CB 36.266 36.266 43.120 -6.854 RESID 98 (D): H 8.355 8.355 8.098 0.257 RESID 99 (K): N 121.680 121.680 120.242 1.438 RESID 99 (K): HA 4.590 4.590 4.616 -0.026 RESID 99 (K): CA 52.354 52.354 54.883 -2.529 RESID 99 (K): CB 30.958 30.958 34.995 -4.037 RESID 99 (K): H 8.049 8.049 7.818 0.231 RESID 100 (E): N 127.574 127.574 123.390 4.184 RESID 100 (E): HA 3.804 3.804 3.933 -0.129 RESID 100 (E): CA 54.562 54.562 54.813 -0.251 RESID 100 (E): CB 26.808 26.808 29.362 -2.554 RESID 100 (E): H 8.839 8.839 8.575 0.264 RESID 101 (V): N 120.606 120.606 119.981 0.625 RESID 101 (V): HA 4.534 4.534 4.407 0.127 RESID 101 (V): CA 58.379 58.379 61.207 -2.828 RESID 101 (V): CB 31.223 31.223 32.793 -1.570 RESID 101 (V): H 8.997 8.997 8.365 0.632 RESID 102 (N): N 118.568 118.568 119.655 -1.087 RESID 102 (N): HA 4.782 4.782 4.819 -0.037 RESID 102 (N): CA 50.154 50.154 54.068 -3.914 RESID 102 (N): CB 38.848 38.848 40.258 -1.410 RESID 102 (N): H 7.598 7.598 8.130 -0.532 RESID 103 (R): N 120.366 120.366 125.162 -4.796 RESID 103 (R): HA 5.051 5.051 5.437 -0.386 RESID 103 (R): CA 52.900 52.900 55.440 -2.540 RESID 103 (R): CB 31.710 31.710 32.345 -0.635 RESID 103 (R): H 8.155 8.155 8.368 -0.213 RESID 104 (L): N 128.859 128.859 123.729 5.130 RESID 104 (L): HA 4.553 4.553 5.087 -0.534 RESID 104 (L): CA 51.272 51.272 53.503 -2.231 RESID 104 (L): CB 43.549 43.549 46.087 -2.538 RESID 104 (L): H 9.271 9.271 8.922 0.349 RESID 105 (E): N 125.663 125.663 118.251 7.412 RESID 105 (E): HA 5.179 5.179 5.142 0.037 RESID 105 (E): CA 51.966 51.966 55.174 -3.208 RESID 105 (E): CB 29.358 29.358 33.102 -3.744 RESID 105 (E): H 8.346 8.346 8.470 -0.124 RESID 106 (K): N 123.659 123.659 120.366 3.293 RESID 106 (K): HA 4.281 4.281 4.352 -0.071 RESID 106 (K): CA 51.118 51.118 55.095 -3.977 RESID 106 (K): CB 34.761 34.761 35.861 -1.100 RESID 106 (K): H 8.526 8.526 7.944 0.582 RESID 107 (E): N 121.917 121.917 118.749 3.168 RESID 107 (E): HA 4.949 4.949 4.814 0.135 RESID 107 (E): CA 51.404 51.404 53.822 -2.418 RESID 107 (E): CB 29.906 29.906 32.687 -2.781 RESID 107 (E): H 7.773 7.773 7.980 -0.207 RESID 108 (Y): N 124.981 124.981 120.168 4.813 RESID 108 (Y): HA 4.720 4.720 4.829 -0.109 RESID 108 (Y): CA 54.188 54.188 56.853 -2.665 RESID 108 (Y): CB 39.101 39.101 42.456 -3.354 RESID 108 (Y): H 9.031 9.031 8.701 0.330 RESID 109 (I): N 121.680 121.680 122.012 -0.332 RESID 109 (I): HA 5.471 5.471 5.035 0.436 RESID 109 (I): CA 56.592 56.592 60.025 -3.433 RESID 109 (I): CB 38.728 38.728 42.316 -3.588 RESID 109 (I): H 8.475 8.475 8.454 0.022 RESID 110 (T): N 117.537 117.537 118.333 -0.796 RESID 110 (T): HA 4.521 4.521 4.509 0.012 RESID 110 (T): CA 59.337 59.337 61.931 -2.594 RESID 110 (T): CB 67.143 67.143 69.781 -2.638 RESID 110 (T): H 9.180 9.180 8.279 0.901 RESID 111 (D): N 122.428 122.428 124.617 -2.189 RESID 111 (D): HA 4.721 4.721 4.517 0.204 RESID 111 (D): CA 50.135 50.135 54.924 -4.789 RESID 111 (D): CB 39.613 39.613 40.679 -1.066 RESID 111 (D): H 9.342 9.342 8.804 0.538 RESID 112 (G): N 110.714 110.714 106.738 3.976 RESID 112 (G): CA 43.084 43.084 44.779 -1.695 RESID 112 (G): H 8.333 8.333 8.424 -0.091 RESID 113 (N): N 119.462 119.462 118.244 1.218 RESID 113 (N): HA 4.926 4.926 5.057 -0.131 RESID 113 (N): CA 49.373 49.373 51.979 -2.606 RESID 113 (N): CB 37.377 37.377 41.685 -4.308 RESID 113 (N): H 8.210 8.210 8.374 -0.164 RESID 114 (T): N 117.962 117.962 113.097 4.865 RESID 114 (T): HA 4.136 4.136 4.091 0.045 RESID 114 (T): CA 62.066 62.066 62.510 -0.444 RESID 114 (T): CB 66.489 66.489 69.103 -2.614 RESID 114 (T): H 8.436 8.436 8.312 0.124 RESID 115 (L): N 132.998 132.998 128.847 4.151 RESID 115 (L): HA 4.607 4.607 4.636 -0.029 RESID 115 (L): CA 52.335 52.335 55.127 -2.792 RESID 115 (L): CB 41.546 41.546 43.534 -1.988 RESID 115 (L): H 8.789 8.789 8.220 0.569 RESID 116 (I): N 126.586 126.586 124.571 2.015 RESID 116 (I): HA 4.784 4.784 4.876 -0.092 RESID 116 (I): CA 58.270 58.270 60.354 -2.084 RESID 116 (I): CB 37.909 37.909 41.847 -3.938 RESID 116 (I): H 8.637 8.637 8.221 0.416 RESID 117 (E): N 127.084 127.084 125.583 1.501 RESID 117 (E): HA 4.830 4.830 4.875 -0.045 RESID 117 (E): CA 51.847 51.847 54.377 -2.530 RESID 117 (E): CB 32.299 32.299 34.740 -2.441 RESID 117 (E): H 8.933 8.933 9.086 -0.153 RESID 118 (T): N 110.826 110.826 112.007 -1.181 RESID 118 (T): HA 5.190 5.190 4.477 0.713 RESID 118 (T): CA 57.036 57.036 60.755 -3.719 RESID 118 (T): CB 69.888 69.888 70.910 -1.022 RESID 118 (T): H 8.664 8.664 8.438 0.226 RESID 119 (F): N 115.915 115.915 116.406 -0.491 RESID 119 (F): HA 4.999 4.999 5.148 -0.149 RESID 119 (F): CA 53.804 53.804 56.306 -2.502 RESID 119 (F): CB 39.787 39.787 42.049 -2.262 RESID 119 (F): H 8.087 8.087 7.694 0.393 RESID 120 (S): N 114.953 114.953 115.580 -0.627 RESID 120 (S): HA 5.383 5.383 5.485 -0.102 RESID 120 (S): CA 55.192 55.192 57.623 -2.432 RESID 120 (S): CB 62.113 62.113 66.256 -4.143 RESID 120 (S): H 8.627 8.627 8.474 0.153 RESID 121 (V): N 124.122 124.122 124.687 -0.565 RESID 121 (V): HA 4.349 4.349 4.536 -0.187 RESID 121 (V): CA 59.005 59.005 61.308 -2.303 RESID 121 (V): CB 34.127 34.127 34.727 -0.600 RESID 121 (V): H 8.866 8.866 9.059 -0.193 RESID 122 (S): N 119.703 119.703 124.317 -4.614 RESID 122 (S): HA 5.598 5.598 5.144 0.454 RESID 122 (S): CA 53.065 53.065 58.627 -5.562 RESID 122 (S): CB 63.442 63.442 64.781 -1.339 RESID 122 (S): H 8.334 8.334 8.842 -0.508 RESID 123 (T): N 113.276 113.276 111.380 1.896 RESID 123 (T): HA 4.093 4.093 4.590 -0.497 RESID 123 (T): CA 60.143 60.143 62.855 -2.712 RESID 123 (T): CB 64.437 64.437 70.010 -5.573 RESID 123 (T): H 8.898 8.898 8.345 0.553 RESID 124 (K): N 119.191 119.191 122.991 -3.800 RESID 124 (K): HA 4.324 4.324 4.573 -0.249 RESID 124 (K): CA 53.486 53.486 55.090 -1.604 RESID 124 (K): CB 32.376 32.376 30.270 2.106 RESID 124 (K): H 7.569 7.569 8.186 -0.617 RESID 125 (E): N 124.243 124.243 122.977 1.266 RESID 125 (E): HA 4.255 4.255 4.588 -0.333 RESID 125 (E): CA 53.830 53.830 55.469 -1.639 RESID 125 (E): CB 27.674 27.674 31.680 -4.005 RESID 125 (E): H 8.359 8.359 7.981 0.378 N HA C CA CB H RESID 3 (S): -4.518 -0.431 ----- -2.860 -2.700 -0.136 RESID 4 (D): -2.662 -0.351 ----- -3.007 -3.601 -0.493 RESID 5 (F): -4.171 -0.392 ----- -2.151 -2.546 -0.164 RESID 6 (Q): -2.750 -0.005 ----- -1.378 -0.348 -0.185 RESID 7 (T): -1.459 0.850 ----- -4.094 -1.105 -0.016 RESID 8 (G): 2.523 ----- ----- -1.914 ----- 0.776 RESID 9 (I): -2.560 -0.599 ----- -1.483 -5.114 0.633 RESID 10 (H): 6.707 0.059 ----- -2.350 -0.700 -0.263 RESID 11 (K): 3.265 0.277 ----- -3.002 -1.492 0.101 RESID 12 (I): 4.241 0.448 ----- -4.099 -2.771 -0.412 RESID 13 (V): -1.214 0.150 ----- -3.073 -1.469 0.027 RESID 14 (I): 0.044 -0.141 ----- -2.104 -3.267 0.211 RESID 15 (Q): 3.791 0.228 ----- -3.248 -4.051 0.350 RESID 16 (Q): 2.204 0.308 ----- -3.888 -2.781 0.141 RESID 17 (S): 0.232 -0.302 ----- -3.086 -2.523 0.399 RESID 18 (G): -1.263 ----- ----- -4.377 ----- 0.468 RESID 19 (D): 5.675 -0.121 ----- -2.126 -3.946 1.160 RESID 20 (T): 0.418 -0.568 ----- -1.651 -3.416 -0.362 RESID 21 (D): -2.640 -0.180 ----- -2.549 -3.587 0.573 RESID 22 (S): -0.607 -0.210 ----- -0.367 -2.294 0.269 RESID 23 (F): 1.161 -0.207 ----- -3.515 -1.332 -0.164 RESID 24 (E): -4.294 -0.114 ----- -2.356 -0.081 0.054 RESID 25 (V): 7.348 0.767 ----- -4.355 -1.987 2.020 RESID 26 (S): -2.523 -0.034 ----- -2.685 -2.563 -0.035 RESID 27 (V): -6.300 0.673 ----- -3.835 1.090 -0.415 RESID 28 (S): -5.668 0.793 ----- -4.349 -1.634 0.424 RESID 29 (I): 2.142 0.726 ----- -2.979 -0.991 1.053 RESID 30 (G): -0.803 ----- ----- -2.225 ----- 0.327 RESID 31 (G): 4.180 ----- ----- -1.953 ----- 1.612 RESID 32 (A): 0.830 -0.327 ----- -1.558 -1.292 0.052 RESID 33 (D): 0.195 -1.200 ----- -2.952 -3.506 -0.056 RESID 34 (K): -4.003 -0.208 ----- -0.013 -1.082 -0.475 RESID 35 (G): -4.106 ----- ----- -1.777 ----- 0.123 RESID 36 (G): 2.248 ----- ----- -4.234 ----- -0.254 RESID 37 (P): ----- -0.208 ----- -2.157 -2.685 ----- RESID 38 (A): -1.242 -0.088 ----- -3.702 -2.782 -0.617 RESID 39 (K): -2.883 -0.265 ----- -1.400 -1.882 -0.448 RESID 40 (L): -2.262 0.085 ----- -2.853 -1.365 -0.865 RESID 41 (Y): -2.037 0.053 ----- -3.085 -2.316 -0.457 RESID 42 (N): -2.455 0.091 ----- -3.856 -3.254 -0.513 RESID 43 (D): -2.769 -0.344 ----- -2.920 -3.197 -0.127 RESID 44 (K): 0.491 0.029 ----- -3.442 -2.825 -0.607 RESID 45 (G): 0.377 ----- ----- -2.264 ----- 0.220 RESID 46 (E): 1.301 -0.368 ----- -2.592 -3.129 -0.122 RESID 47 (Y): 2.246 0.562 ----- -3.523 -2.693 0.090 RESID 48 (I): 4.727 -0.205 ----- -2.391 -3.022 -0.377 RESID 49 (G): -2.768 ----- ----- -4.451 ----- -2.182 RESID 50 (D): 0.905 0.102 ----- -2.993 -5.001 -0.395 RESID 51 (S): -1.098 -0.217 ----- -2.697 -3.050 -0.020 RESID 52 (Y): -0.232 -0.226 ----- -1.847 -0.634 0.059 RESID 53 (S): 7.671 -0.156 ----- -3.533 -4.362 -0.610 RESID 54 (A): 1.681 -0.520 ----- -1.682 -1.780 -0.800 RESID 55 (Q): 0.096 -0.028 ----- -1.379 -6.264 -0.409 RESID 56 (I): -2.400 0.019 ----- -2.784 -0.875 0.620 RESID 57 (R): 2.811 0.138 ----- -3.260 -2.135 0.864 RESID 58 (T): 0.339 -0.199 ----- -2.357 -2.775 -0.241 RESID 59 (A): 1.120 -0.010 ----- -1.583 -2.166 0.030 RESID 60 (T): -0.410 0.478 ----- -4.144 -2.647 -0.015 RESID 61 (M): 3.415 -0.311 ----- -1.702 -5.125 -0.488 RESID 62 (S): 0.927 0.041 ----- -3.296 -1.736 -0.396 RESID 63 (C): 1.419 -0.095 ----- -2.854 -3.876 -0.357 RESID 64 (C): 2.597 0.500 ----- -3.558 -1.409 0.511 RESID 65 (T): -2.079 0.136 ----- -1.777 -1.345 -0.124 RESID 66 (N): -3.357 0.088 ----- -2.038 -2.774 0.837 RESID 67 (G): -0.258 ----- ----- -2.018 ----- -0.274 RESID 69 (A): -1.702 -0.407 ----- -1.770 -4.018 0.240 RESID 70 (F): -2.396 -0.037 ----- -5.088 -4.779 0.402 RESID 71 (F): -3.617 -0.590 ----- -1.064 -3.058 -0.162 RESID 72 (M): 0.592 0.060 ----- -1.887 -1.359 -0.298 RESID 73 (T): 1.451 -0.173 ----- -3.007 -2.892 0.944 RESID 74 (C): -1.833 -0.173 ----- -3.073 -2.671 0.319 RESID 75 (A): 2.525 -0.398 ----- -2.530 -3.290 0.608 RESID 76 (G): -0.985 ----- ----- -2.046 ----- 0.712 RESID 77 (S): 1.598 0.316 ----- -3.217 -3.518 -0.039 RESID 78 (V): 6.451 -0.333 ----- -1.447 -2.538 0.165 RESID 79 (S): -0.519 0.463 ----- -4.076 -1.785 0.356 RESID 80 (S): 0.434 -0.518 ----- -1.352 -1.802 -0.052 RESID 81 (I): 2.493 0.012 ----- -2.478 -3.238 -0.152 RESID 82 (S): 1.225 -0.354 ----- -0.187 -3.007 0.791 RESID 83 (E): -1.368 -0.087 ----- -3.161 -2.765 -0.209 RESID 84 (A): -0.760 -0.529 ----- -2.616 -2.550 0.114 RESID 85 (G): 2.085 ----- ----- -2.675 ----- -0.717 RESID 86 (K): 0.852 0.351 ----- -5.341 -3.386 0.746 RESID 87 (R): 4.597 0.259 ----- -2.761 -2.570 1.664 RESID 88 (L): 3.649 -0.149 ----- -4.673 -1.972 0.273 RESID 89 (H): -1.140 0.068 ----- -3.188 -5.094 -0.098 RESID 90 (I): -0.836 0.204 ----- -4.011 -2.287 0.123 RESID 91 (T): -0.154 0.371 ----- -3.116 -0.882 -0.304 RESID 92 (V): 3.332 0.316 ----- -2.855 -1.653 0.158 RESID 93 (I): 1.226 -0.703 ----- -1.711 -2.689 0.644 RESID 94 (G): -0.441 ----- ----- -1.516 ----- -0.055 RESID 95 (Y): 7.082 0.024 ----- -3.607 -2.789 1.055 RESID 96 (I): -5.127 0.037 ----- -1.934 -1.674 -0.420 RESID 97 (D): 3.989 -0.092 ----- -4.307 -3.432 0.773 RESID 98 (D): -3.294 -0.214 ----- ----- -6.854 0.257 RESID 99 (K): 1.438 -0.026 ----- -2.529 -4.037 0.231 RESID 100 (E): 4.184 -0.129 ----- -0.251 -2.554 0.264 RESID 101 (V): 0.625 0.127 ----- -2.828 -1.570 0.632 RESID 102 (N): -1.087 -0.037 ----- -3.914 -1.410 -0.532 RESID 103 (R): -4.796 -0.386 ----- -2.540 -0.635 -0.213 RESID 104 (L): 5.130 -0.534 ----- -2.231 -2.538 0.349 RESID 105 (E): 7.412 0.037 ----- -3.208 -3.744 -0.124 RESID 106 (K): 3.293 -0.071 ----- -3.977 -1.100 0.582 RESID 107 (E): 3.168 0.135 ----- -2.418 -2.781 -0.207 RESID 108 (Y): 4.813 -0.109 ----- -2.665 -3.354 0.330 RESID 109 (I): -0.332 0.436 ----- -3.433 -3.588 0.022 RESID 110 (T): -0.796 0.012 ----- -2.594 -2.638 0.901 RESID 111 (D): -2.189 0.204 ----- -4.789 -1.066 0.538 RESID 112 (G): 3.976 ----- ----- -1.695 ----- -0.091 RESID 113 (N): 1.218 -0.131 ----- -2.606 -4.308 -0.164 RESID 114 (T): 4.865 0.045 ----- -0.444 -2.614 0.124 RESID 115 (L): 4.151 -0.029 ----- -2.792 -1.988 0.569 RESID 116 (I): 2.015 -0.092 ----- -2.084 -3.938 0.416 RESID 117 (E): 1.501 -0.045 ----- -2.530 -2.441 -0.153 RESID 118 (T): -1.181 0.713 ----- -3.719 -1.022 0.226 RESID 119 (F): -0.491 -0.149 ----- -2.502 -2.262 0.393 RESID 120 (S): -0.627 -0.102 ----- -2.432 -4.143 0.153 RESID 121 (V): -0.565 -0.187 ----- -2.303 -0.600 -0.193 RESID 122 (S): -4.614 0.454 ----- -5.562 -1.339 -0.508 RESID 123 (T): 1.896 -0.497 ----- -2.712 -5.573 0.553 RESID 124 (K): -3.800 -0.249 ----- -1.604 2.106 -0.617 RESID 125 (E): 1.266 -0.333 ----- -1.639 -4.005 0.378 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 121 Average Difference: -0.425 +/- 3.042 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 109 Average Difference: 0.039 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.905 ppm Count: 122 Average Difference: 2.703 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.927 ppm Count: 110 Average Difference: 2.578 +/- 1.392 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 121 Average Difference: -0.098 +/- 0.553 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.105 -1.407 RESID 2 (A): CB 16.688 16.688 18.823 -2.135 RESID 3 (S): N 113.663 113.663 116.936 -3.273 RESID 3 (S): HA 4.296 4.296 4.306 -0.010 RESID 3 (S): CA 55.573 55.573 57.350 -1.777 RESID 3 (S): CB 60.888 60.888 64.828 -3.940 RESID 3 (S): H 8.301 8.301 8.215 0.086 RESID 4 (D): N 121.532 121.532 122.854 -1.322 RESID 4 (D): HA 4.394 4.394 4.703 -0.309 RESID 4 (D): CA 51.748 51.748 53.973 -2.225 RESID 4 (D): CB 38.614 38.614 41.836 -3.222 RESID 4 (D): H 7.874 7.874 8.134 -0.260 RESID 5 (F): N 119.126 119.126 122.157 -3.031 RESID 5 (F): HA 4.535 4.535 4.882 -0.347 RESID 5 (F): CA 54.589 54.589 57.291 -2.702 RESID 5 (F): CB 37.079 37.079 40.831 -3.752 RESID 5 (F): H 7.832 7.832 8.352 -0.520 RESID 6 (Q): N 122.092 122.092 125.124 -3.032 RESID 6 (Q): HA 4.417 4.417 4.773 -0.356 RESID 6 (Q): CA 53.128 53.128 55.890 -2.762 RESID 6 (Q): CB 27.477 27.477 30.902 -3.425 RESID 6 (Q): H 8.447 8.447 8.933 -0.486 RESID 7 (T): N 114.717 114.717 114.890 -0.173 RESID 7 (T): HA 5.035 5.035 4.599 0.436 RESID 7 (T): CA 57.906 57.906 61.214 -3.308 RESID 7 (T): CB 68.370 68.370 70.310 -1.940 RESID 7 (T): H 8.145 8.145 8.310 -0.165 RESID 8 (G): N 111.628 111.628 109.735 1.893 RESID 8 (G): CA 43.774 43.774 45.989 -2.215 RESID 8 (G): H 9.234 9.234 8.203 1.031 RESID 9 (I): N 119.585 119.585 121.469 -1.884 RESID 9 (I): HA 3.934 3.934 4.499 -0.565 RESID 9 (I): CA 58.907 58.907 61.001 -2.094 RESID 9 (I): CB 35.738 35.738 40.598 -4.860 RESID 9 (I): H 8.603 8.603 8.774 -0.171 RESID 10 (H): N 133.616 133.616 127.079 6.537 RESID 10 (H): HA 5.185 5.185 4.882 0.303 RESID 10 (H): CA 53.587 53.587 56.187 -2.599 RESID 10 (H): CB 30.817 30.817 31.009 -0.192 RESID 10 (H): H 8.599 8.599 8.360 0.239 RESID 11 (K): N 122.949 122.949 121.235 1.714 RESID 11 (K): HA 5.236 5.236 5.385 -0.149 RESID 11 (K): CA 52.748 52.748 55.018 -2.270 RESID 11 (K): CB 35.137 35.137 36.262 -1.125 RESID 11 (K): H 8.775 8.775 8.522 0.253 RESID 12 (I): N 125.260 125.260 122.007 3.253 RESID 12 (I): HA 5.273 5.273 5.187 0.086 RESID 12 (I): CA 55.780 55.780 59.161 -3.381 RESID 12 (I): CB 38.767 38.767 42.960 -4.193 RESID 12 (I): H 8.578 8.578 9.088 -0.510 RESID 13 (V): N 126.515 126.515 124.426 2.089 RESID 13 (V): HA 4.795 4.795 4.779 0.016 RESID 13 (V): CA 58.115 58.115 61.142 -3.026 RESID 13 (V): CB 32.948 32.948 35.737 -2.789 RESID 13 (V): H 9.052 9.052 9.054 -0.002 RESID 14 (I): N 125.803 125.803 125.154 0.649 RESID 14 (I): HA 5.008 5.008 5.041 -0.033 RESID 14 (I): CA 57.539 57.539 59.833 -2.294 RESID 14 (I): CB 38.656 38.656 41.928 -3.272 RESID 14 (I): H 8.974 8.974 8.688 0.286 RESID 15 (Q): N 125.773 125.773 122.060 3.713 RESID 15 (Q): HA 5.433 5.433 5.171 0.262 RESID 15 (Q): CA 51.002 51.002 54.518 -3.516 RESID 15 (Q): CB 29.637 29.637 33.432 -3.795 RESID 15 (Q): H 9.244 9.244 8.861 0.383 RESID 16 (Q): N 119.832 119.832 117.678 2.154 RESID 16 (Q): HA 5.741 5.741 5.213 0.528 RESID 16 (Q): CA 50.572 50.572 54.231 -3.659 RESID 16 (Q): CB 30.039 30.039 33.032 -2.993 RESID 16 (Q): H 8.964 8.964 8.319 0.645 RESID 17 (S): N 115.201 115.201 114.499 0.702 RESID 17 (S): HA 4.526 4.526 4.798 -0.272 RESID 17 (S): CA 54.831 54.831 58.139 -3.308 RESID 17 (S): CB 62.930 62.930 65.431 -2.501 RESID 17 (S): H 8.770 8.770 8.456 0.314 RESID 18 (G): N 109.321 109.321 112.141 -2.820 RESID 18 (G): CA 41.737 41.737 45.162 -3.425 RESID 18 (G): H 8.798 8.798 8.151 0.647 RESID 19 (D): N 128.121 128.121 124.907 3.214 RESID 19 (D): HA 5.071 5.071 4.864 0.207 RESID 19 (D): CA 51.251 51.251 52.933 -1.682 RESID 19 (D): CB 37.872 37.872 40.604 -2.732 RESID 19 (D): H 9.708 9.708 8.444 1.264 RESID 20 (T): N 111.610 111.610 113.759 -2.149 RESID 20 (T): HA 3.615 3.615 2.985 0.630 RESID 20 (T): CA 63.331 63.331 62.233 1.098 RESID 20 (T): CB 64.873 64.873 67.466 -2.593 RESID 20 (T): H 8.136 8.136 7.826 0.310 RESID 21 (D): N 118.304 118.304 121.227 -2.923 RESID 21 (D): HA 4.639 4.639 4.984 -0.345 RESID 21 (D): CA 52.945 52.945 55.079 -2.134 RESID 21 (D): CB 37.785 37.785 43.239 -5.454 RESID 21 (D): H 8.566 8.566 8.402 0.164 RESID 22 (S): N 114.253 114.253 116.578 -2.325 RESID 22 (S): HA 4.384 4.384 4.753 -0.369 RESID 22 (S): CA 57.170 57.170 58.500 -1.330 RESID 22 (S): CB 61.441 61.441 63.914 -2.474 RESID 22 (S): H 8.076 8.076 7.820 0.256 RESID 23 (F): N 119.853 119.853 117.754 2.099 RESID 23 (F): HA 5.010 5.010 5.534 -0.524 RESID 23 (F): CA 53.272 53.272 54.421 -1.149 RESID 23 (F): CB 42.021 42.021 41.909 0.112 RESID 23 (F): H 7.611 7.611 7.931 -0.320 RESID 24 (E): N 119.255 119.255 121.724 -2.469 RESID 24 (E): HA 4.571 4.571 4.411 0.160 RESID 24 (E): CA 52.642 52.642 55.493 -2.851 RESID 24 (E): CB 28.881 28.881 32.967 -4.085 RESID 24 (E): H 8.958 8.958 9.041 -0.083 RESID 25 (V): N 130.637 130.637 127.169 3.468 RESID 25 (V): HA 4.859 4.859 4.713 0.146 RESID 25 (V): CA 58.548 58.548 60.325 -1.777 RESID 25 (V): CB 30.439 30.439 33.446 -3.007 RESID 25 (V): H 9.678 9.678 8.302 1.376 RESID 26 (S): N 122.555 122.555 123.307 -0.752 RESID 26 (S): HA 5.289 5.289 4.891 0.398 RESID 26 (S): CA 54.088 54.088 57.164 -3.076 RESID 26 (S): CB 62.476 62.476 63.321 -0.845 RESID 26 (S): H 8.883 8.883 8.541 0.342 RESID 27 (V): N 113.682 113.682 119.595 -5.913 RESID 27 (V): HA 5.269 5.269 4.707 0.562 RESID 27 (V): CA 56.005 56.005 59.573 -3.568 RESID 27 (V): CB 34.158 34.158 34.220 -0.062 RESID 27 (V): H 8.493 8.493 8.567 -0.074 RESID 28 (S): N 116.852 116.852 120.374 -3.522 RESID 28 (S): HA 5.410 5.410 4.566 0.844 RESID 28 (S): CA 54.633 54.633 60.051 -5.418 RESID 28 (S): CB 62.095 62.095 63.959 -1.863 RESID 28 (S): H 8.709 8.709 8.619 0.090 RESID 29 (I): N 128.765 128.765 122.357 6.408 RESID 29 (I): HA 5.224 5.224 4.698 0.526 RESID 29 (I): CA 57.247 57.247 60.205 -2.958 RESID 29 (I): CB 39.144 39.144 40.424 -1.280 RESID 29 (I): H 9.631 9.631 8.703 0.928 RESID 30 (G): N 112.478 112.478 112.988 -0.510 RESID 30 (G): CA 42.140 42.140 44.260 -2.120 RESID 30 (G): H 8.095 8.095 7.700 0.395 RESID 31 (G): N 108.502 108.502 104.586 3.916 RESID 31 (G): CA 43.201 43.201 44.708 -1.507 RESID 31 (G): H 9.755 9.755 7.995 1.760 RESID 32 (A): N 122.020 122.020 119.811 2.209 RESID 32 (A): HA 4.967 4.967 5.277 -0.310 RESID 32 (A): CA 48.540 48.540 49.817 -1.277 RESID 32 (A): CB 21.078 21.078 22.809 -1.731 RESID 32 (A): H 7.338 7.338 7.121 0.217 RESID 33 (D): N 121.217 121.217 119.400 1.817 RESID 33 (D): HA 3.680 3.680 4.895 -1.215 RESID 33 (D): CA 49.520 49.520 52.467 -2.947 RESID 33 (D): CB 40.840 40.840 43.680 -2.840 RESID 33 (D): H 8.945 8.945 8.204 0.741 RESID 34 (K): N 117.693 117.693 119.208 -1.515 RESID 34 (K): HA 4.017 4.017 4.291 -0.274 RESID 34 (K): CA 56.700 56.700 58.227 -1.527 RESID 34 (K): CB 29.772 29.772 32.572 -2.800 RESID 34 (K): H 8.200 8.200 8.510 -0.310 RESID 35 (G): N 106.697 106.697 105.812 0.885 RESID 35 (G): CA 42.719 42.719 45.174 -2.455 RESID 35 (G): H 8.653 8.653 8.402 0.251 RESID 36 (G): N 110.824 110.824 108.224 2.600 RESID 36 (G): CA 41.099 41.099 45.275 -4.176 RESID 36 (G): H 7.601 7.601 8.747 -1.146 RESID 37 (P): HA 4.571 4.571 4.464 0.107 RESID 37 (P): CA 60.012 60.012 62.447 -2.435 RESID 37 (P): CB 29.470 29.470 32.061 -2.591 RESID 38 (A): N 127.841 127.841 127.809 0.032 RESID 38 (A): HA 4.127 4.127 4.409 -0.282 RESID 38 (A): CA 48.117 48.117 51.037 -2.920 RESID 38 (A): CB 16.655 16.655 20.240 -3.585 RESID 38 (A): H 7.486 7.486 7.948 -0.462 RESID 39 (K): N 121.148 121.148 123.314 -2.166 RESID 39 (K): HA 4.115 4.115 4.710 -0.595 RESID 39 (K): CA 55.674 55.674 56.000 -0.326 RESID 39 (K): CB 31.223 31.223 33.122 -1.899 RESID 39 (K): H 8.042 8.042 8.504 -0.462 RESID 40 (L): N 118.817 118.817 123.068 -4.251 RESID 40 (L): HA 5.122 5.122 4.826 0.296 RESID 40 (L): CA 50.156 50.156 53.361 -3.204 RESID 40 (L): CB 42.172 42.172 42.981 -0.809 RESID 40 (L): H 7.901 7.901 8.765 -0.864 RESID 41 (Y): N 117.843 117.843 119.366 -1.523 RESID 41 (Y): HA 5.303 5.303 5.115 0.188 RESID 41 (Y): CA 53.394 53.394 56.790 -3.396 RESID 41 (Y): CB 39.419 39.419 42.284 -2.865 RESID 41 (Y): H 9.109 9.109 9.010 0.099 RESID 42 (N): N 117.689 117.689 119.164 -1.475 RESID 42 (N): HA 4.984 4.984 4.980 0.004 RESID 42 (N): CA 48.001 48.001 51.526 -3.525 RESID 42 (N): CB 36.514 36.514 39.702 -3.188 RESID 42 (N): H 8.239 8.239 8.985 -0.746 RESID 43 (D): N 116.760 116.760 118.346 -1.586 RESID 43 (D): HA 4.170 4.170 4.449 -0.279 RESID 43 (D): CA 53.123 53.123 55.969 -2.846 RESID 43 (D): CB 37.355 37.355 39.809 -2.454 RESID 43 (D): H 8.650 8.650 8.759 -0.109 RESID 44 (K): N 118.108 118.108 119.995 -1.887 RESID 44 (K): HA 4.359 4.359 4.208 0.151 RESID 44 (K): CA 52.676 52.676 56.830 -4.154 RESID 44 (K): CB 30.170 30.170 32.964 -2.794 RESID 44 (K): H 7.505 7.505 7.703 -0.198 RESID 45 (G): N 108.163 108.163 106.773 1.390 RESID 45 (G): CA 42.988 42.988 44.911 -1.923 RESID 45 (G): H 8.117 8.117 8.259 -0.142 RESID 46 (E): N 120.173 120.173 119.200 0.973 RESID 46 (E): HA 4.345 4.345 4.740 -0.395 RESID 46 (E): CA 52.409 52.409 55.035 -2.626 RESID 46 (E): CB 27.408 27.408 31.858 -4.450 RESID 46 (E): H 7.884 7.884 7.886 -0.002 RESID 47 (Y): N 123.803 123.803 119.040 4.763 RESID 47 (Y): HA 4.351 4.351 4.105 0.246 RESID 47 (Y): CA 54.317 54.317 57.550 -3.233 RESID 47 (Y): CB 35.858 35.858 39.149 -3.291 RESID 47 (Y): H 8.710 8.710 8.491 0.219 RESID 48 (I): N 123.458 123.458 117.115 6.343 RESID 48 (I): HA 4.173 4.173 4.381 -0.208 RESID 48 (I): CA 58.314 58.314 60.760 -2.446 RESID 48 (I): CB 36.129 36.129 39.373 -3.244 RESID 48 (I): H 8.416 8.416 8.603 -0.187 RESID 49 (G): N 107.257 107.257 109.771 -2.514 RESID 49 (G): CA 41.367 41.367 45.771 -4.404 RESID 49 (G): H 5.472 5.472 7.694 -2.222 RESID 50 (D): N 116.887 116.887 117.503 -0.616 RESID 50 (D): HA 5.043 5.043 5.187 -0.144 RESID 50 (D): CA 50.588 50.588 53.311 -2.723 RESID 50 (D): CB 37.448 37.448 42.154 -4.706 RESID 50 (D): H 8.234 8.234 8.558 -0.324 RESID 51 (S): N 112.664 112.664 114.631 -1.967 RESID 51 (S): HA 4.439 4.439 4.543 -0.104 RESID 51 (S): CA 55.489 55.489 58.093 -2.604 RESID 51 (S): CB 61.559 61.559 64.527 -2.968 RESID 51 (S): H 7.689 7.689 7.521 0.168 RESID 52 (Y): N 122.672 122.672 120.197 2.475 RESID 52 (Y): HA 4.732 4.732 4.809 -0.077 RESID 52 (Y): CA 55.168 55.168 57.809 -2.641 RESID 52 (Y): CB 38.599 38.599 38.871 -0.272 RESID 52 (Y): H 8.231 8.231 7.953 0.278 RESID 53 (S): N 123.803 123.803 116.817 6.986 RESID 53 (S): HA 5.429 5.429 5.249 0.180 RESID 53 (S): CA 53.508 53.508 57.866 -4.358 RESID 53 (S): CB 61.674 61.674 64.722 -3.048 RESID 53 (S): H 8.008 8.008 8.592 -0.584 RESID 54 (A): N 125.516 125.516 128.411 -2.895 RESID 54 (A): HA 4.289 4.289 4.689 -0.400 RESID 54 (A): CA 49.097 49.097 50.879 -1.782 RESID 54 (A): CB 20.259 20.259 20.938 -0.679 RESID 54 (A): H 8.089 8.089 8.375 -0.286 RESID 55 (Q): N 118.838 118.838 121.173 -2.335 RESID 55 (Q): HA 4.975 4.975 4.911 0.064 RESID 55 (Q): CA 52.306 52.306 54.794 -2.488 RESID 55 (Q): CB 26.138 26.138 30.269 -4.131 RESID 55 (Q): H 8.100 8.100 8.618 -0.518 RESID 56 (I): N 124.748 124.748 126.831 -2.083 RESID 56 (I): HA 4.246 4.246 4.162 0.084 RESID 56 (I): CA 57.529 57.529 60.172 -2.643 RESID 56 (I): CB 34.915 34.915 35.336 -0.421 RESID 56 (I): H 8.910 8.910 8.547 0.363 RESID 57 (R): N 127.183 127.183 124.013 3.170 RESID 57 (R): HA 4.777 4.777 4.688 0.089 RESID 57 (R): CA 52.455 52.455 54.745 -2.290 RESID 57 (R): CB 28.839 28.839 29.675 -0.836 RESID 57 (R): H 8.979 8.979 7.922 1.057 RESID 58 (T): N 109.995 109.995 110.374 -0.379 RESID 58 (T): HA 4.529 4.529 4.549 -0.020 RESID 58 (T): CA 57.124 57.124 60.237 -3.114 RESID 58 (T): CB 68.143 68.143 71.635 -3.492 RESID 58 (T): H 7.150 7.150 7.562 -0.412 RESID 59 (A): N 123.143 123.143 125.323 -2.180 RESID 59 (A): HA 4.167 4.167 4.169 -0.002 RESID 59 (A): CA 52.603 52.603 53.918 -1.315 RESID 59 (A): CB 16.910 16.910 18.751 -1.841 RESID 59 (A): H 8.531 8.531 8.469 0.062 RESID 60 (T): N 105.988 105.988 105.819 0.169 RESID 60 (T): HA 5.471 5.471 4.987 0.484 RESID 60 (T): CA 56.904 56.904 59.821 -2.917 RESID 60 (T): CB 69.111 69.111 71.162 -2.051 RESID 60 (T): H 7.521 7.521 7.423 0.098 RESID 61 (M): N 124.706 124.706 125.658 -0.952 RESID 61 (M): HA 4.641 4.641 4.965 -0.324 RESID 61 (M): CA 52.883 52.883 54.020 -1.137 RESID 61 (M): CB 32.345 32.345 36.589 -4.244 RESID 61 (M): H 8.758 8.758 9.316 -0.558 RESID 62 (S): N 117.004 117.004 116.935 0.069 RESID 62 (S): HA 5.551 5.551 5.195 0.356 RESID 62 (S): CA 54.255 54.255 57.494 -3.239 RESID 62 (S): CB 64.130 64.130 65.880 -1.750 RESID 62 (S): H 8.164 8.164 8.359 -0.195 RESID 63 (C): N 120.270 120.270 120.241 0.029 RESID 63 (C): HA 5.075 5.075 5.122 -0.047 RESID 63 (C): CA 54.676 54.676 57.423 -2.747 RESID 63 (C): CB 28.679 28.679 32.047 -3.368 RESID 63 (C): H 8.537 8.537 8.590 -0.053 RESID 64 (C): N 120.868 120.868 119.147 1.721 RESID 64 (C): HA 5.918 5.918 5.397 0.521 RESID 64 (C): CA 53.204 53.204 56.463 -3.259 RESID 64 (C): CB 30.216 30.216 31.750 -1.534 RESID 64 (C): H 9.307 9.307 8.799 0.508 RESID 65 (T): N 109.830 109.830 111.220 -1.390 RESID 65 (T): HA 5.426 5.426 4.849 0.577 RESID 65 (T): CA 58.465 58.465 60.202 -1.737 RESID 65 (T): CB 69.665 69.665 71.297 -1.632 RESID 65 (T): H 8.447 8.447 8.000 0.447 RESID 66 (N): N 114.459 114.459 117.787 -3.328 RESID 66 (N): HA 4.656 4.656 4.538 0.118 RESID 66 (N): CA 49.879 49.879 51.990 -2.111 RESID 66 (N): CB 36.267 36.267 38.904 -2.637 RESID 66 (N): H 9.300 9.300 8.718 0.582 RESID 67 (G): N 103.647 103.647 106.927 -3.280 RESID 67 (G): CA 43.796 43.796 45.050 -1.254 RESID 67 (G): H 8.237 8.237 8.610 -0.373 RESID 69 (A): N 121.911 121.911 123.585 -1.674 RESID 69 (A): HA 4.244 4.244 4.880 -0.636 RESID 69 (A): CA 49.758 49.758 51.669 -1.911 RESID 69 (A): CB 17.376 17.376 22.238 -4.862 RESID 69 (A): H 7.677 7.677 7.763 -0.086 RESID 70 (F): N 114.118 114.118 117.987 -3.869 RESID 70 (F): HA 4.965 4.965 4.917 0.048 RESID 70 (F): CA 53.129 53.129 57.835 -4.706 RESID 70 (F): CB 37.917 37.917 42.963 -5.046 RESID 70 (F): H 8.549 8.549 8.582 -0.033 RESID 71 (F): N 110.252 110.252 113.183 -2.931 RESID 71 (F): HA 4.247 4.247 4.514 -0.267 RESID 71 (F): CA 54.475 54.475 56.383 -1.908 RESID 71 (F): CB 38.123 38.123 40.667 -2.545 RESID 71 (F): H 6.617 6.617 7.075 -0.458 RESID 72 (M): N 118.637 118.637 118.506 0.131 RESID 72 (M): HA 4.800 4.800 5.016 -0.216 RESID 72 (M): CA 53.108 53.108 54.542 -1.434 RESID 72 (M): CB 35.826 35.826 36.772 -0.946 RESID 72 (M): H 8.162 8.162 8.345 -0.183 RESID 73 (T): N 117.278 117.278 116.697 0.581 RESID 73 (T): HA 5.018 5.018 5.310 -0.292 RESID 73 (T): CA 58.316 58.316 61.450 -3.135 RESID 73 (T): CB 69.118 69.118 71.702 -2.584 RESID 73 (T): H 9.220 9.220 8.711 0.509 RESID 74 (C): N 124.101 124.101 125.626 -1.525 RESID 74 (C): HA 5.076 5.076 5.277 -0.201 RESID 74 (C): CA 54.219 54.219 56.776 -2.557 RESID 74 (C): CB 27.012 27.012 27.534 -0.522 RESID 74 (C): H 8.958 8.958 8.341 0.617 RESID 75 (A): N 132.901 132.901 123.906 8.995 RESID 75 (A): HA 4.975 4.975 4.700 0.275 RESID 75 (A): CA 47.826 47.826 52.323 -4.497 RESID 75 (A): CB 18.111 18.111 19.994 -1.883 RESID 75 (A): H 8.834 8.834 7.619 1.215 RESID 76 (G): N 110.691 110.691 109.405 1.286 RESID 76 (G): CA 41.784 41.784 44.912 -3.128 RESID 76 (G): H 8.265 8.265 7.892 0.373 RESID 77 (S): N 115.145 115.145 114.021 1.124 RESID 77 (S): HA 4.980 4.980 4.582 0.398 RESID 77 (S): CA 54.022 54.022 57.139 -3.117 RESID 77 (S): CB 62.987 62.987 66.715 -3.728 RESID 77 (S): H 8.723 8.723 8.143 0.580 RESID 78 (V): N 124.775 124.775 118.793 5.982 RESID 78 (V): HA 4.634 4.634 5.204 -0.570 RESID 78 (V): CA 58.437 58.437 59.958 -1.521 RESID 78 (V): CB 32.177 32.177 36.128 -3.951 RESID 78 (V): H 8.963 8.963 8.585 0.378 RESID 79 (S): N 118.951 118.951 120.813 -1.862 RESID 79 (S): HA 5.619 5.619 5.184 0.435 RESID 79 (S): CA 53.011 53.011 56.826 -3.815 RESID 79 (S): CB 64.197 64.197 64.624 -0.427 RESID 79 (S): H 8.661 8.661 8.982 -0.321 RESID 80 (S): N 114.750 114.750 116.824 -2.074 RESID 80 (S): HA 4.439 4.439 4.915 -0.476 RESID 80 (S): CA 56.198 56.198 57.931 -1.733 RESID 80 (S): CB 63.490 63.490 65.721 -2.231 RESID 80 (S): H 8.563 8.563 9.011 -0.448 RESID 81 (I): N 120.003 120.003 116.816 3.187 RESID 81 (I): HA 4.576 4.576 4.603 -0.027 RESID 81 (I): CA 57.951 57.951 60.018 -2.067 RESID 81 (I): CB 36.011 36.011 37.265 -1.254 RESID 81 (I): H 8.366 8.366 8.869 -0.503 RESID 82 (S): N 119.139 119.139 117.988 1.151 RESID 82 (S): HA 4.158 4.158 4.569 -0.411 RESID 82 (S): CA 56.910 56.910 57.630 -0.721 RESID 82 (S): CB 62.055 62.055 64.492 -2.437 RESID 82 (S): H 8.204 8.204 7.822 0.383 RESID 83 (E): N 118.350 118.350 120.194 -1.844 RESID 83 (E): HA 4.133 4.133 4.301 -0.168 RESID 83 (E): CA 53.267 53.267 56.281 -3.014 RESID 83 (E): CB 27.763 27.763 30.116 -2.353 RESID 83 (E): H 8.381 8.381 8.500 -0.119 RESID 84 (A): N 121.665 121.665 121.695 -0.030 RESID 84 (A): HA 3.542 3.542 4.111 -0.569 RESID 84 (A): CA 50.621 50.621 53.803 -3.182 RESID 84 (A): CB 16.540 16.540 19.217 -2.677 RESID 84 (A): H 8.482 8.482 8.429 0.053 RESID 85 (G): N 108.356 108.356 106.882 1.474 RESID 85 (G): CA 42.955 42.955 45.346 -2.391 RESID 85 (G): H 8.078 8.078 8.592 -0.514 RESID 86 (K): N 121.491 121.491 120.383 1.108 RESID 86 (K): HA 4.638 4.638 4.653 -0.015 RESID 86 (K): CA 51.073 51.073 54.531 -3.458 RESID 86 (K): CB 29.750 29.750 34.264 -4.514 RESID 86 (K): H 8.225 8.225 8.176 0.049 RESID 87 (R): N 121.874 121.874 121.463 0.411 RESID 87 (R): HA 5.673 5.673 5.439 0.234 RESID 87 (R): CA 52.139 52.139 54.535 -2.396 RESID 87 (R): CB 32.163 32.163 34.083 -1.920 RESID 87 (R): H 9.979 9.979 8.545 1.434 RESID 88 (L): N 125.264 125.264 122.230 3.034 RESID 88 (L): HA 4.562 4.562 4.700 -0.138 RESID 88 (L): CA 50.284 50.284 55.107 -4.823 RESID 88 (L): CB 42.309 42.309 44.784 -2.475 RESID 88 (L): H 8.756 8.756 8.632 0.124 RESID 89 (H): N 125.453 125.453 126.065 -0.612 RESID 89 (H): HA 5.188 5.188 5.238 -0.050 RESID 89 (H): CA 51.389 51.389 54.992 -3.603 RESID 89 (H): CB 27.731 27.731 32.917 -5.186 RESID 89 (H): H 8.910 8.910 8.866 0.044 RESID 90 (I): N 126.486 126.486 125.346 1.140 RESID 90 (I): HA 5.020 5.020 4.806 0.214 RESID 90 (I): CA 55.642 55.642 59.249 -3.607 RESID 90 (I): CB 38.696 38.696 41.467 -2.771 RESID 90 (I): H 8.689 8.689 8.584 0.105 RESID 91 (T): N 123.200 123.200 122.481 0.719 RESID 91 (T): HA 5.017 5.017 4.758 0.259 RESID 91 (T): CA 58.555 58.555 61.105 -2.550 RESID 91 (T): CB 68.702 68.702 70.366 -1.664 RESID 91 (T): H 8.636 8.636 8.816 -0.180 RESID 92 (V): N 127.071 127.071 122.747 4.324 RESID 92 (V): HA 5.018 5.018 4.936 0.082 RESID 92 (V): CA 57.969 57.969 61.057 -3.088 RESID 92 (V): CB 31.323 31.323 33.785 -2.462 RESID 92 (V): H 9.162 9.162 8.889 0.273 RESID 93 (I): N 127.095 127.095 125.354 1.741 RESID 93 (I): HA 4.461 4.461 4.847 -0.386 RESID 93 (I): CA 57.972 57.972 59.851 -1.879 RESID 93 (I): CB 38.929 38.929 42.016 -3.087 RESID 93 (I): H 9.313 9.313 9.030 0.283 RESID 94 (G): N 111.893 111.893 112.530 -0.637 RESID 94 (G): CA 41.781 41.781 43.600 -1.819 RESID 94 (G): H 8.577 8.577 8.827 -0.250 RESID 95 (Y): N 123.099 123.099 122.917 0.182 RESID 95 (Y): HA 5.399 5.399 5.458 -0.059 RESID 95 (Y): CA 54.052 54.052 56.313 -2.261 RESID 95 (Y): CB 41.285 41.285 43.560 -2.275 RESID 95 (Y): H 9.640 9.640 9.237 0.403 RESID 96 (I): N 116.705 116.705 121.124 -4.419 RESID 96 (I): HA 4.208 4.208 4.181 0.027 RESID 96 (I): CA 58.977 58.977 61.030 -2.053 RESID 96 (I): CB 37.245 37.245 39.523 -2.278 RESID 96 (I): H 8.270 8.270 9.034 -0.764 RESID 97 (D): N 130.442 130.442 126.589 3.853 RESID 97 (D): HA 4.165 4.165 4.269 -0.104 RESID 97 (D): CA 53.736 53.736 57.523 -3.787 RESID 97 (D): CB 36.870 36.870 39.928 -3.058 RESID 97 (D): H 9.849 9.849 9.011 0.838 RESID 98 (D): N 114.957 114.957 119.266 -4.309 RESID 98 (D): HA 4.694 4.694 4.700 -0.006 RESID 98 (D): CB 36.266 36.266 43.180 -6.914 RESID 98 (D): H 8.355 8.355 8.248 0.107 RESID 99 (K): N 121.680 121.680 120.314 1.366 RESID 99 (K): HA 4.590 4.590 4.761 -0.171 RESID 99 (K): CA 52.354 52.354 55.340 -2.986 RESID 99 (K): CB 30.958 30.958 36.539 -5.581 RESID 99 (K): H 8.049 8.049 8.056 -0.007 RESID 100 (E): N 127.574 127.574 123.112 4.462 RESID 100 (E): HA 3.804 3.804 4.224 -0.420 RESID 100 (E): CA 54.562 54.562 57.016 -2.454 RESID 100 (E): CB 26.808 26.808 29.995 -3.188 RESID 100 (E): H 8.839 8.839 8.581 0.258 RESID 101 (V): N 120.606 120.606 115.666 4.940 RESID 101 (V): HA 4.534 4.534 4.442 0.092 RESID 101 (V): CA 58.379 58.379 61.740 -3.361 RESID 101 (V): CB 31.223 31.223 33.674 -2.451 RESID 101 (V): H 8.997 8.997 8.526 0.471 RESID 102 (N): N 118.568 118.568 119.532 -0.964 RESID 102 (N): HA 4.782 4.782 4.919 -0.137 RESID 102 (N): CA 50.154 50.154 52.987 -2.833 RESID 102 (N): CB 38.848 38.848 41.456 -2.608 RESID 102 (N): H 7.598 7.598 7.642 -0.044 RESID 103 (R): N 120.366 120.366 120.860 -0.494 RESID 103 (R): HA 5.051 5.051 5.289 -0.238 RESID 103 (R): CA 52.900 52.900 55.168 -2.268 RESID 103 (R): CB 31.710 31.710 32.799 -1.089 RESID 103 (R): H 8.155 8.155 8.323 -0.168 RESID 104 (L): N 128.859 128.859 116.538 12.321 RESID 104 (L): HA 4.553 4.553 5.022 -0.469 RESID 104 (L): CA 51.272 51.272 53.838 -2.566 RESID 104 (L): CB 43.549 43.549 45.190 -1.641 RESID 104 (L): H 9.271 9.271 8.660 0.611 RESID 105 (E): N 125.663 125.663 118.847 6.816 RESID 105 (E): HA 5.179 5.179 5.137 0.042 RESID 105 (E): CA 51.966 51.966 55.014 -3.047 RESID 105 (E): CB 29.358 29.358 32.846 -3.488 RESID 105 (E): H 8.346 8.346 8.416 -0.070 RESID 106 (K): N 123.659 123.659 120.089 3.570 RESID 106 (K): HA 4.281 4.281 4.404 -0.123 RESID 106 (K): CA 51.118 51.118 55.152 -4.034 RESID 106 (K): CB 34.761 34.761 36.725 -1.964 RESID 106 (K): H 8.526 8.526 8.473 0.053 RESID 107 (E): N 121.917 121.917 119.663 2.254 RESID 107 (E): HA 4.949 4.949 4.963 -0.014 RESID 107 (E): CA 51.404 51.404 54.936 -3.532 RESID 107 (E): CB 29.906 29.906 32.646 -2.740 RESID 107 (E): H 7.773 7.773 7.922 -0.149 RESID 108 (Y): N 124.981 124.981 121.024 3.957 RESID 108 (Y): HA 4.720 4.720 4.788 -0.068 RESID 108 (Y): CA 54.188 54.188 57.037 -2.849 RESID 108 (Y): CB 39.101 39.101 42.321 -3.220 RESID 108 (Y): H 9.031 9.031 8.802 0.229 RESID 109 (I): N 121.680 121.680 121.478 0.202 RESID 109 (I): HA 5.471 5.471 5.002 0.469 RESID 109 (I): CA 56.592 56.592 59.601 -3.009 RESID 109 (I): CB 38.728 38.728 42.291 -3.563 RESID 109 (I): H 8.475 8.475 8.421 0.054 RESID 110 (T): N 117.537 117.537 117.506 0.031 RESID 110 (T): HA 4.521 4.521 4.350 0.171 RESID 110 (T): CA 59.337 59.337 61.792 -2.455 RESID 110 (T): CB 67.143 67.143 70.114 -2.971 RESID 110 (T): H 9.180 9.180 8.743 0.437 RESID 111 (D): N 122.428 122.428 126.579 -4.151 RESID 111 (D): HA 4.721 4.721 4.742 -0.021 RESID 111 (D): CA 50.135 50.135 54.070 -3.935 RESID 111 (D): CB 39.613 39.613 41.363 -1.750 RESID 111 (D): H 9.342 9.342 8.639 0.703 RESID 112 (G): N 110.714 110.714 111.277 -0.563 RESID 112 (G): CA 43.084 43.084 45.899 -2.815 RESID 112 (G): H 8.333 8.333 8.814 -0.481 RESID 113 (N): N 119.462 119.462 120.599 -1.137 RESID 113 (N): HA 4.926 4.926 4.684 0.242 RESID 113 (N): CA 49.373 49.373 53.743 -4.370 RESID 113 (N): CB 37.377 37.377 39.016 -1.639 RESID 113 (N): H 8.210 8.210 8.167 0.043 RESID 114 (T): N 117.962 117.962 116.612 1.350 RESID 114 (T): HA 4.136 4.136 4.179 -0.043 RESID 114 (T): CA 62.066 62.066 62.913 -0.847 RESID 114 (T): CB 66.489 66.489 69.234 -2.745 RESID 114 (T): H 8.436 8.436 8.416 0.020 RESID 115 (L): N 132.998 132.998 129.690 3.308 RESID 115 (L): HA 4.607 4.607 4.351 0.256 RESID 115 (L): CA 52.335 52.335 55.026 -2.691 RESID 115 (L): CB 41.546 41.546 41.318 0.228 RESID 115 (L): H 8.789 8.789 8.156 0.633 RESID 116 (I): N 126.586 126.586 124.486 2.100 RESID 116 (I): HA 4.784 4.784 4.898 -0.114 RESID 116 (I): CA 58.270 58.270 60.217 -1.947 RESID 116 (I): CB 37.909 37.909 42.491 -4.582 RESID 116 (I): H 8.637 8.637 8.253 0.384 RESID 117 (E): N 127.084 127.084 124.309 2.775 RESID 117 (E): HA 4.830 4.830 4.740 0.090 RESID 117 (E): CA 51.847 51.847 54.593 -2.746 RESID 117 (E): CB 32.299 32.299 34.455 -2.156 RESID 117 (E): H 8.933 8.933 8.972 -0.039 RESID 118 (T): N 110.826 110.826 112.454 -1.628 RESID 118 (T): HA 5.190 5.190 4.447 0.743 RESID 118 (T): CA 57.036 57.036 60.715 -3.679 RESID 118 (T): CB 69.888 69.888 70.599 -0.711 RESID 118 (T): H 8.664 8.664 8.411 0.253 RESID 119 (F): N 115.915 115.915 117.198 -1.283 RESID 119 (F): HA 4.999 4.999 5.154 -0.155 RESID 119 (F): CA 53.804 53.804 56.641 -2.837 RESID 119 (F): CB 39.787 39.787 42.145 -2.358 RESID 119 (F): H 8.087 8.087 7.731 0.356 RESID 120 (S): N 114.953 114.953 115.820 -0.867 RESID 120 (S): HA 5.383 5.383 4.736 0.647 RESID 120 (S): CA 55.192 55.192 57.493 -2.301 RESID 120 (S): CB 62.113 62.113 64.914 -2.801 RESID 120 (S): H 8.627 8.627 8.618 0.009 RESID 121 (V): N 124.122 124.122 124.476 -0.354 RESID 121 (V): HA 4.349 4.349 4.392 -0.043 RESID 121 (V): CA 59.005 59.005 61.939 -2.934 RESID 121 (V): CB 34.127 34.127 35.455 -1.328 RESID 121 (V): H 8.866 8.866 8.613 0.253 RESID 122 (S): N 119.703 119.703 122.000 -2.297 RESID 122 (S): HA 5.598 5.598 5.416 0.182 RESID 122 (S): CA 53.065 53.065 56.941 -3.876 RESID 122 (S): CB 63.442 63.442 65.472 -2.030 RESID 122 (S): H 8.334 8.334 8.480 -0.146 RESID 123 (T): N 113.276 113.276 113.708 -0.432 RESID 123 (T): HA 4.093 4.093 4.478 -0.385 RESID 123 (T): CA 60.143 60.143 61.903 -1.760 RESID 123 (T): CB 64.437 64.437 69.179 -4.742 RESID 123 (T): H 8.898 8.898 8.922 -0.024 RESID 124 (K): N 119.191 119.191 120.637 -1.446 RESID 124 (K): HA 4.324 4.324 4.516 -0.192 RESID 124 (K): CA 53.486 53.486 56.787 -3.301 RESID 124 (K): CB 32.376 32.376 35.063 -2.688 RESID 124 (K): H 7.569 7.569 7.851 -0.282 RESID 125 (E): N 124.243 124.243 128.073 -3.830 RESID 125 (E): HA 4.255 4.255 4.628 -0.373 RESID 125 (E): CA 53.830 53.830 55.977 -2.147 RESID 125 (E): CB 27.674 27.674 29.364 -1.690 RESID 125 (E): H 8.359 8.359 8.939 -0.580 N HA C CA CB H RESID 3 (S): -3.273 -0.010 ----- -1.777 -3.940 0.086 RESID 4 (D): -1.322 -0.309 ----- -2.225 -3.222 -0.260 RESID 5 (F): -3.031 -0.347 ----- -2.702 -3.752 -0.520 RESID 6 (Q): -3.032 -0.356 ----- -2.762 -3.425 -0.486 RESID 7 (T): -0.173 0.436 ----- -3.308 -1.940 -0.165 RESID 8 (G): 1.893 ----- ----- -2.215 ----- 1.031 RESID 9 (I): -1.884 -0.565 ----- -2.094 -4.860 -0.171 RESID 10 (H): 6.537 0.303 ----- -2.599 -0.192 0.239 RESID 11 (K): 1.714 -0.149 ----- -2.270 -1.125 0.253 RESID 12 (I): 3.253 0.086 ----- -3.381 -4.193 -0.510 RESID 13 (V): 2.089 0.016 ----- -3.026 -2.789 -0.002 RESID 14 (I): 0.649 -0.033 ----- -2.294 -3.272 0.286 RESID 15 (Q): 3.713 0.262 ----- -3.516 -3.795 0.383 RESID 16 (Q): 2.154 0.528 ----- -3.659 -2.993 0.645 RESID 17 (S): 0.702 -0.272 ----- -3.308 -2.501 0.314 RESID 18 (G): -2.820 ----- ----- -3.425 ----- 0.647 RESID 19 (D): 3.214 0.207 ----- -1.682 -2.732 1.264 RESID 20 (T): -2.149 0.630 ----- 1.098 -2.593 0.310 RESID 21 (D): -2.923 -0.345 ----- -2.134 -5.454 0.164 RESID 22 (S): -2.325 -0.369 ----- -1.330 -2.474 0.256 RESID 23 (F): 2.099 -0.524 ----- -1.149 0.112 -0.320 RESID 24 (E): -2.469 0.160 ----- -2.851 -4.085 -0.083 RESID 25 (V): 3.468 0.146 ----- -1.777 -3.007 1.376 RESID 26 (S): -0.752 0.398 ----- -3.076 -0.845 0.342 RESID 27 (V): -5.913 0.562 ----- -3.568 -0.062 -0.074 RESID 28 (S): -3.522 0.844 ----- -5.418 -1.863 0.090 RESID 29 (I): 6.408 0.526 ----- -2.958 -1.280 0.928 RESID 30 (G): -0.510 ----- ----- -2.120 ----- 0.395 RESID 31 (G): 3.916 ----- ----- -1.507 ----- 1.760 RESID 32 (A): 2.209 -0.310 ----- -1.277 -1.731 0.217 RESID 33 (D): 1.817 -1.215 ----- -2.947 -2.840 0.741 RESID 34 (K): -1.515 -0.274 ----- -1.527 -2.800 -0.310 RESID 35 (G): 0.885 ----- ----- -2.455 ----- 0.251 RESID 36 (G): 2.600 ----- ----- -4.176 ----- -1.146 RESID 37 (P): ----- 0.107 ----- -2.435 -2.591 ----- RESID 38 (A): 0.032 -0.282 ----- -2.920 -3.585 -0.462 RESID 39 (K): -2.166 -0.595 ----- -0.326 -1.899 -0.462 RESID 40 (L): -4.251 0.296 ----- -3.204 -0.809 -0.864 RESID 41 (Y): -1.523 0.188 ----- -3.396 -2.865 0.099 RESID 42 (N): -1.475 0.004 ----- -3.525 -3.188 -0.746 RESID 43 (D): -1.586 -0.279 ----- -2.846 -2.454 -0.109 RESID 44 (K): -1.887 0.151 ----- -4.154 -2.794 -0.198 RESID 45 (G): 1.390 ----- ----- -1.923 ----- -0.142 RESID 46 (E): 0.973 -0.395 ----- -2.626 -4.450 -0.002 RESID 47 (Y): 4.763 0.246 ----- -3.233 -3.291 0.219 RESID 48 (I): 6.343 -0.208 ----- -2.446 -3.244 -0.187 RESID 49 (G): -2.514 ----- ----- -4.404 ----- -2.222 RESID 50 (D): -0.616 -0.144 ----- -2.723 -4.706 -0.324 RESID 51 (S): -1.967 -0.104 ----- -2.604 -2.968 0.168 RESID 52 (Y): 2.475 -0.077 ----- -2.641 -0.272 0.278 RESID 53 (S): 6.986 0.180 ----- -4.358 -3.048 -0.584 RESID 54 (A): -2.895 -0.400 ----- -1.782 -0.679 -0.286 RESID 55 (Q): -2.335 0.064 ----- -2.488 -4.131 -0.518 RESID 56 (I): -2.083 0.084 ----- -2.643 -0.421 0.363 RESID 57 (R): 3.170 0.089 ----- -2.290 -0.836 1.057 RESID 58 (T): -0.379 -0.020 ----- -3.114 -3.492 -0.412 RESID 59 (A): -2.180 -0.002 ----- -1.315 -1.841 0.062 RESID 60 (T): 0.169 0.484 ----- -2.917 -2.051 0.098 RESID 61 (M): -0.952 -0.324 ----- -1.137 -4.244 -0.558 RESID 62 (S): 0.069 0.356 ----- -3.239 -1.750 -0.195 RESID 63 (C): 0.029 -0.047 ----- -2.747 -3.368 -0.053 RESID 64 (C): 1.721 0.521 ----- -3.259 -1.534 0.508 RESID 65 (T): -1.390 0.577 ----- -1.737 -1.632 0.447 RESID 66 (N): -3.328 0.118 ----- -2.111 -2.637 0.582 RESID 67 (G): -3.280 ----- ----- -1.254 ----- -0.373 RESID 69 (A): -1.674 -0.636 ----- -1.911 -4.862 -0.086 RESID 70 (F): -3.869 0.048 ----- -4.706 -5.046 -0.033 RESID 71 (F): -2.931 -0.267 ----- -1.908 -2.545 -0.458 RESID 72 (M): 0.131 -0.216 ----- -1.434 -0.946 -0.183 RESID 73 (T): 0.581 -0.292 ----- -3.135 -2.584 0.509 RESID 74 (C): -1.525 -0.201 ----- -2.557 -0.522 0.617 RESID 75 (A): 8.995 0.275 ----- -4.497 -1.883 1.215 RESID 76 (G): 1.286 ----- ----- -3.128 ----- 0.373 RESID 77 (S): 1.124 0.398 ----- -3.117 -3.728 0.580 RESID 78 (V): 5.982 -0.570 ----- -1.521 -3.951 0.378 RESID 79 (S): -1.862 0.435 ----- -3.815 -0.427 -0.321 RESID 80 (S): -2.074 -0.476 ----- -1.733 -2.231 -0.448 RESID 81 (I): 3.187 -0.027 ----- -2.067 -1.254 -0.503 RESID 82 (S): 1.151 -0.411 ----- -0.721 -2.437 0.383 RESID 83 (E): -1.844 -0.168 ----- -3.014 -2.353 -0.119 RESID 84 (A): -0.030 -0.569 ----- -3.182 -2.677 0.053 RESID 85 (G): 1.474 ----- ----- -2.391 ----- -0.514 RESID 86 (K): 1.108 -0.015 ----- -3.458 -4.514 0.049 RESID 87 (R): 0.411 0.234 ----- -2.396 -1.920 1.434 RESID 88 (L): 3.034 -0.138 ----- -4.823 -2.475 0.124 RESID 89 (H): -0.612 -0.050 ----- -3.603 -5.186 0.044 RESID 90 (I): 1.140 0.214 ----- -3.607 -2.771 0.105 RESID 91 (T): 0.719 0.259 ----- -2.550 -1.664 -0.180 RESID 92 (V): 4.324 0.082 ----- -3.088 -2.462 0.273 RESID 93 (I): 1.741 -0.386 ----- -1.879 -3.087 0.283 RESID 94 (G): -0.637 ----- ----- -1.819 ----- -0.250 RESID 95 (Y): 0.182 -0.059 ----- -2.261 -2.275 0.403 RESID 96 (I): -4.419 0.027 ----- -2.053 -2.278 -0.764 RESID 97 (D): 3.853 -0.104 ----- -3.787 -3.058 0.838 RESID 98 (D): -4.309 -0.006 ----- ----- -6.914 0.107 RESID 99 (K): 1.366 -0.171 ----- -2.986 -5.581 -0.007 RESID 100 (E): 4.462 -0.420 ----- -2.454 -3.188 0.258 RESID 101 (V): 4.940 0.092 ----- -3.361 -2.451 0.471 RESID 102 (N): -0.964 -0.137 ----- -2.833 -2.608 -0.044 RESID 103 (R): -0.494 -0.238 ----- -2.268 -1.089 -0.168 RESID 104 (L): 12.321 -0.469 ----- -2.566 -1.641 0.611 RESID 105 (E): 6.816 0.042 ----- -3.047 -3.488 -0.070 RESID 106 (K): 3.570 -0.123 ----- -4.034 -1.964 0.053 RESID 107 (E): 2.254 -0.014 ----- -3.532 -2.740 -0.149 RESID 108 (Y): 3.957 -0.068 ----- -2.849 -3.220 0.229 RESID 109 (I): 0.202 0.469 ----- -3.009 -3.563 0.054 RESID 110 (T): 0.031 0.171 ----- -2.455 -2.971 0.437 RESID 111 (D): -4.151 -0.021 ----- -3.935 -1.750 0.703 RESID 112 (G): -0.563 ----- ----- -2.815 ----- -0.481 RESID 113 (N): -1.137 0.242 ----- -4.370 -1.639 0.043 RESID 114 (T): 1.350 -0.043 ----- -0.847 -2.745 0.020 RESID 115 (L): 3.308 0.256 ----- -2.691 0.228 0.633 RESID 116 (I): 2.100 -0.114 ----- -1.947 -4.582 0.384 RESID 117 (E): 2.775 0.090 ----- -2.746 -2.156 -0.039 RESID 118 (T): -1.628 0.743 ----- -3.679 -0.711 0.253 RESID 119 (F): -1.283 -0.155 ----- -2.837 -2.358 0.356 RESID 120 (S): -0.867 0.647 ----- -2.301 -2.801 0.009 RESID 121 (V): -0.354 -0.043 ----- -2.934 -1.328 0.253 RESID 122 (S): -2.297 0.182 ----- -3.876 -2.030 -0.146 RESID 123 (T): -0.432 -0.385 ----- -1.760 -4.742 -0.024 RESID 124 (K): -1.446 -0.192 ----- -3.301 -2.688 -0.282 RESID 125 (E): -3.830 -0.373 ----- -2.147 -1.690 -0.580 DATA CS_STAT_INFO N RMS: 3.065 ppm Count: 121 Average Difference: -0.394 +/- 3.053 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 109 Average Difference: 0.019 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.845 ppm Count: 122 Average Difference: 2.675 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 2.936 ppm Count: 110 Average Difference: 2.619 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 121 Average Difference: -0.081 +/- 0.530 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): CA 50.698 50.698 52.250 -1.552 RESID 2 (A): CB 16.688 16.688 18.173 -1.485 RESID 3 (S): N 113.663 113.663 119.043 -5.380 RESID 3 (S): HA 4.296 4.296 4.645 -0.349 RESID 3 (S): CA 55.573 55.573 57.043 -1.470 RESID 3 (S): CB 60.888 60.888 65.377 -4.489 RESID 3 (S): H 8.301 8.301 8.493 -0.192 RESID 4 (D): N 121.532 121.532 121.164 0.368 RESID 4 (D): HA 4.394 4.394 4.746 -0.352 RESID 4 (D): CA 51.748 51.748 54.094 -2.346 RESID 4 (D): CB 38.614 38.614 40.851 -2.237 RESID 4 (D): H 7.874 7.874 8.471 -0.597 RESID 5 (F): N 119.126 119.126 120.146 -1.020 RESID 5 (F): HA 4.535 4.535 4.890 -0.355 RESID 5 (F): CA 54.589 54.589 56.792 -2.203 RESID 5 (F): CB 37.079 37.079 39.621 -2.542 RESID 5 (F): H 7.832 7.832 7.988 -0.156 RESID 6 (Q): N 122.092 122.092 124.880 -2.788 RESID 6 (Q): HA 4.417 4.417 4.773 -0.356 RESID 6 (Q): CA 53.128 53.128 55.379 -2.251 RESID 6 (Q): CB 27.477 27.477 31.481 -4.004 RESID 6 (Q): H 8.447 8.447 8.633 -0.186 RESID 7 (T): N 114.717 114.717 113.261 1.456 RESID 7 (T): HA 5.035 5.035 4.815 0.220 RESID 7 (T): CA 57.906 57.906 60.688 -2.782 RESID 7 (T): CB 68.370 68.370 71.942 -3.572 RESID 7 (T): H 8.145 8.145 8.177 -0.032 RESID 8 (G): N 111.628 111.628 110.511 1.117 RESID 8 (G): CA 43.774 43.774 45.284 -1.510 RESID 8 (G): H 9.234 9.234 8.014 1.220 RESID 9 (I): N 119.585 119.585 124.058 -4.473 RESID 9 (I): HA 3.934 3.934 4.518 -0.584 RESID 9 (I): CA 58.907 58.907 60.267 -1.360 RESID 9 (I): CB 35.738 35.738 37.591 -1.853 RESID 9 (I): H 8.603 8.603 8.643 -0.040 RESID 10 (H): N 133.616 133.616 127.976 5.640 RESID 10 (H): HA 5.185 5.185 4.991 0.194 RESID 10 (H): CA 53.587 53.587 56.243 -2.656 RESID 10 (H): CB 30.817 30.817 30.021 0.796 RESID 10 (H): H 8.599 8.599 8.797 -0.198 RESID 11 (K): N 122.949 122.949 122.687 0.262 RESID 11 (K): HA 5.236 5.236 5.159 0.077 RESID 11 (K): CA 52.748 52.748 54.721 -1.974 RESID 11 (K): CB 35.137 35.137 36.316 -1.179 RESID 11 (K): H 8.775 8.775 8.779 -0.004 RESID 12 (I): N 125.260 125.260 120.693 4.567 RESID 12 (I): HA 5.273 5.273 5.143 0.130 RESID 12 (I): CA 55.780 55.780 59.450 -3.670 RESID 12 (I): CB 38.767 38.767 42.466 -3.699 RESID 12 (I): H 8.578 8.578 8.645 -0.067 RESID 13 (V): N 126.515 126.515 124.537 1.978 RESID 13 (V): HA 4.795 4.795 4.947 -0.152 RESID 13 (V): CA 58.115 58.115 60.938 -2.823 RESID 13 (V): CB 32.948 32.948 34.936 -1.988 RESID 13 (V): H 9.052 9.052 8.966 0.086 RESID 14 (I): N 125.803 125.803 126.249 -0.446 RESID 14 (I): HA 5.008 5.008 4.997 0.011 RESID 14 (I): CA 57.539 57.539 60.063 -2.524 RESID 14 (I): CB 38.656 38.656 42.595 -3.939 RESID 14 (I): H 8.974 8.974 8.900 0.074 RESID 15 (Q): N 125.773 125.773 120.966 4.807 RESID 15 (Q): HA 5.433 5.433 4.980 0.453 RESID 15 (Q): CA 51.002 51.002 54.300 -3.298 RESID 15 (Q): CB 29.637 29.637 33.426 -3.789 RESID 15 (Q): H 9.244 9.244 8.899 0.345 RESID 16 (Q): N 119.832 119.832 118.161 1.671 RESID 16 (Q): HA 5.741 5.741 5.324 0.417 RESID 16 (Q): CA 50.572 50.572 54.507 -3.935 RESID 16 (Q): CB 30.039 30.039 32.534 -2.495 RESID 16 (Q): H 8.964 8.964 8.220 0.744 RESID 17 (S): N 115.201 115.201 117.429 -2.228 RESID 17 (S): HA 4.526 4.526 4.783 -0.257 RESID 17 (S): CA 54.831 54.831 58.308 -3.477 RESID 17 (S): CB 62.930 62.930 66.419 -3.489 RESID 17 (S): H 8.770 8.770 8.263 0.507 RESID 18 (G): N 109.321 109.321 110.657 -1.336 RESID 18 (G): CA 41.737 41.737 44.688 -2.951 RESID 18 (G): H 8.798 8.798 8.331 0.467 RESID 19 (D): N 128.121 128.121 125.371 2.750 RESID 19 (D): HA 5.071 5.071 4.709 0.362 RESID 19 (D): CA 51.251 51.251 54.144 -2.893 RESID 19 (D): CB 37.872 37.872 40.108 -2.236 RESID 19 (D): H 9.708 9.708 8.446 1.262 RESID 20 (T): N 111.610 111.610 115.001 -3.391 RESID 20 (T): HA 3.615 3.615 3.608 0.007 RESID 20 (T): CA 63.331 63.331 62.430 0.901 RESID 20 (T): CB 64.873 64.873 67.618 -2.745 RESID 20 (T): H 8.136 8.136 7.972 0.164 RESID 21 (D): N 118.304 118.304 122.822 -4.518 RESID 21 (D): HA 4.639 4.639 4.767 -0.128 RESID 21 (D): CA 52.945 52.945 54.661 -1.716 RESID 21 (D): CB 37.785 37.785 41.999 -4.214 RESID 21 (D): H 8.566 8.566 8.506 0.060 RESID 22 (S): N 114.253 114.253 116.423 -2.170 RESID 22 (S): HA 4.384 4.384 4.786 -0.402 RESID 22 (S): CA 57.170 57.170 58.395 -1.225 RESID 22 (S): CB 61.441 61.441 63.866 -2.425 RESID 22 (S): H 8.076 8.076 8.252 -0.176 RESID 23 (F): N 119.853 119.853 119.077 0.776 RESID 23 (F): HA 5.010 5.010 5.486 -0.476 RESID 23 (F): CA 53.272 53.272 56.141 -2.869 RESID 23 (F): CB 42.021 42.021 41.636 0.385 RESID 23 (F): H 7.611 7.611 8.018 -0.407 RESID 24 (E): N 119.255 119.255 118.453 0.802 RESID 24 (E): HA 4.571 4.571 4.292 0.279 RESID 24 (E): CA 52.642 52.642 54.224 -1.582 RESID 24 (E): CB 28.881 28.881 33.208 -4.327 RESID 24 (E): H 8.958 8.958 8.718 0.240 RESID 25 (V): N 130.637 130.637 121.316 9.321 RESID 25 (V): HA 4.859 4.859 4.645 0.214 RESID 25 (V): CA 58.548 58.548 61.400 -2.852 RESID 25 (V): CB 30.439 30.439 32.672 -2.233 RESID 25 (V): H 9.678 9.678 8.565 1.113 RESID 26 (S): N 122.555 122.555 120.926 1.629 RESID 26 (S): HA 5.289 5.289 4.650 0.639 RESID 26 (S): CA 54.088 54.088 57.146 -3.058 RESID 26 (S): CB 62.476 62.476 63.725 -1.249 RESID 26 (S): H 8.883 8.883 8.218 0.665 RESID 27 (V): N 113.682 113.682 126.227 -12.545 RESID 27 (V): HA 5.269 5.269 4.526 0.743 RESID 27 (V): CA 56.005 56.005 60.527 -4.522 RESID 27 (V): CB 34.158 34.158 35.326 -1.168 RESID 27 (V): H 8.493 8.493 8.007 0.486 RESID 28 (S): N 116.852 116.852 121.457 -4.605 RESID 28 (S): HA 5.410 5.410 4.903 0.507 RESID 28 (S): CA 54.633 54.633 59.057 -4.424 RESID 28 (S): CB 62.095 62.095 64.127 -2.032 RESID 28 (S): H 8.709 8.709 8.622 0.087 RESID 29 (I): N 128.765 128.765 123.017 5.748 RESID 29 (I): HA 5.224 5.224 4.719 0.505 RESID 29 (I): CA 57.247 57.247 59.831 -2.584 RESID 29 (I): CB 39.144 39.144 41.183 -2.039 RESID 29 (I): H 9.631 9.631 8.740 0.891 RESID 30 (G): N 112.478 112.478 112.400 0.078 RESID 30 (G): CA 42.140 42.140 44.895 -2.755 RESID 30 (G): H 8.095 8.095 7.807 0.288 RESID 31 (G): N 108.502 108.502 104.891 3.611 RESID 31 (G): CA 43.201 43.201 44.471 -1.270 RESID 31 (G): H 9.755 9.755 8.066 1.689 RESID 32 (A): N 122.020 122.020 120.227 1.793 RESID 32 (A): HA 4.967 4.967 5.185 -0.218 RESID 32 (A): CA 48.540 48.540 50.199 -1.659 RESID 32 (A): CB 21.078 21.078 22.784 -1.706 RESID 32 (A): H 7.338 7.338 7.066 0.272 RESID 33 (D): N 121.217 121.217 119.429 1.788 RESID 33 (D): HA 3.680 3.680 4.924 -1.244 RESID 33 (D): CA 49.520 49.520 52.115 -2.595 RESID 33 (D): CB 40.840 40.840 43.863 -3.023 RESID 33 (D): H 8.945 8.945 9.002 -0.057 RESID 34 (K): N 117.693 117.693 121.218 -3.525 RESID 34 (K): HA 4.017 4.017 4.436 -0.419 RESID 34 (K): CA 56.700 56.700 56.293 0.407 RESID 34 (K): CB 29.772 29.772 31.355 -1.583 RESID 34 (K): H 8.200 8.200 8.323 -0.123 RESID 35 (G): N 106.697 106.697 110.662 -3.965 RESID 35 (G): CA 42.719 42.719 44.883 -2.164 RESID 35 (G): H 8.653 8.653 8.365 0.288 RESID 36 (G): N 110.824 110.824 109.185 1.639 RESID 36 (G): CA 41.099 41.099 44.973 -3.874 RESID 36 (G): H 7.601 7.601 8.600 -0.999 RESID 37 (P): HA 4.571 4.571 4.613 -0.042 RESID 37 (P): CA 60.012 60.012 62.293 -2.281 RESID 37 (P): CB 29.470 29.470 32.596 -3.126 RESID 38 (A): N 127.841 127.841 126.319 1.522 RESID 38 (A): HA 4.127 4.127 4.565 -0.438 RESID 38 (A): CA 48.117 48.117 50.688 -2.571 RESID 38 (A): CB 16.655 16.655 19.854 -3.199 RESID 38 (A): H 7.486 7.486 8.221 -0.735 RESID 39 (K): N 121.148 121.148 125.914 -4.766 RESID 39 (K): HA 4.115 4.115 4.181 -0.066 RESID 39 (K): CA 55.674 55.674 56.984 -1.310 RESID 39 (K): CB 31.223 31.223 31.992 -0.769 RESID 39 (K): H 8.042 8.042 8.570 -0.528 RESID 40 (L): N 118.817 118.817 123.408 -4.591 RESID 40 (L): HA 5.122 5.122 4.927 0.195 RESID 40 (L): CA 50.156 50.156 53.431 -3.275 RESID 40 (L): CB 42.172 42.172 42.550 -0.378 RESID 40 (L): H 7.901 7.901 8.261 -0.360 RESID 41 (Y): N 117.843 117.843 117.003 0.840 RESID 41 (Y): HA 5.303 5.303 5.135 0.168 RESID 41 (Y): CA 53.394 53.394 56.753 -3.359 RESID 41 (Y): CB 39.419 39.419 42.046 -2.627 RESID 41 (Y): H 9.109 9.109 8.926 0.183 RESID 42 (N): N 117.689 117.689 119.909 -2.220 RESID 42 (N): HA 4.984 4.984 4.820 0.164 RESID 42 (N): CA 48.001 48.001 52.295 -4.294 RESID 42 (N): CB 36.514 36.514 39.651 -3.137 RESID 42 (N): H 8.239 8.239 8.557 -0.318 RESID 43 (D): N 116.760 116.760 118.386 -1.626 RESID 43 (D): HA 4.170 4.170 4.641 -0.471 RESID 43 (D): CA 53.123 53.123 55.442 -2.319 RESID 43 (D): CB 37.355 37.355 40.191 -2.836 RESID 43 (D): H 8.650 8.650 8.771 -0.121 RESID 44 (K): N 118.108 118.108 117.988 0.120 RESID 44 (K): HA 4.359 4.359 4.413 -0.054 RESID 44 (K): CA 52.676 52.676 56.297 -3.620 RESID 44 (K): CB 30.170 30.170 33.001 -2.831 RESID 44 (K): H 7.505 7.505 7.780 -0.275 RESID 45 (G): N 108.163 108.163 108.431 -0.268 RESID 45 (G): CA 42.988 42.988 45.322 -2.334 RESID 45 (G): H 8.117 8.117 8.460 -0.343 RESID 46 (E): N 120.173 120.173 119.154 1.019 RESID 46 (E): HA 4.345 4.345 4.625 -0.280 RESID 46 (E): CA 52.409 52.409 55.535 -3.126 RESID 46 (E): CB 27.408 27.408 31.406 -3.998 RESID 46 (E): H 7.884 7.884 8.167 -0.283 RESID 47 (Y): N 123.803 123.803 119.275 4.528 RESID 47 (Y): HA 4.351 4.351 4.671 -0.320 RESID 47 (Y): CA 54.317 54.317 56.651 -2.333 RESID 47 (Y): CB 35.858 35.858 39.462 -3.604 RESID 47 (Y): H 8.710 8.710 8.632 0.078 RESID 48 (I): N 123.458 123.458 119.096 4.362 RESID 48 (I): HA 4.173 4.173 4.361 -0.188 RESID 48 (I): CA 58.314 58.314 60.351 -2.037 RESID 48 (I): CB 36.129 36.129 38.563 -2.434 RESID 48 (I): H 8.416 8.416 7.901 0.515 RESID 49 (G): N 107.257 107.257 109.711 -2.454 RESID 49 (G): CA 41.367 41.367 44.728 -3.361 RESID 49 (G): H 5.472 5.472 7.944 -2.472 RESID 50 (D): N 116.887 116.887 115.624 1.263 RESID 50 (D): HA 5.043 5.043 4.916 0.127 RESID 50 (D): CA 50.588 50.588 53.551 -2.963 RESID 50 (D): CB 37.448 37.448 41.956 -4.508 RESID 50 (D): H 8.234 8.234 8.529 -0.295 RESID 51 (S): N 112.664 112.664 113.846 -1.182 RESID 51 (S): HA 4.439 4.439 5.002 -0.563 RESID 51 (S): CA 55.489 55.489 58.020 -2.531 RESID 51 (S): CB 61.559 61.559 64.589 -3.030 RESID 51 (S): H 7.689 7.689 7.495 0.194 RESID 52 (Y): N 122.672 122.672 119.883 2.789 RESID 52 (Y): HA 4.732 4.732 4.769 -0.037 RESID 52 (Y): CA 55.168 55.168 57.682 -2.514 RESID 52 (Y): CB 38.599 38.599 38.379 0.220 RESID 52 (Y): H 8.231 8.231 7.939 0.292 RESID 53 (S): N 123.803 123.803 116.436 7.367 RESID 53 (S): HA 5.429 5.429 5.396 0.033 RESID 53 (S): CA 53.508 53.508 56.812 -3.304 RESID 53 (S): CB 61.674 61.674 66.649 -4.975 RESID 53 (S): H 8.008 8.008 8.668 -0.660 RESID 54 (A): N 125.516 125.516 123.620 1.896 RESID 54 (A): HA 4.289 4.289 4.677 -0.388 RESID 54 (A): CA 49.097 49.097 52.263 -3.166 RESID 54 (A): CB 20.259 20.259 21.361 -1.102 RESID 54 (A): H 8.089 8.089 8.792 -0.703 RESID 55 (Q): N 118.838 118.838 125.654 -6.816 RESID 55 (Q): HA 4.975 4.975 4.554 0.421 RESID 55 (Q): CA 52.306 52.306 55.636 -3.330 RESID 55 (Q): CB 26.138 26.138 29.245 -3.107 RESID 55 (Q): H 8.100 8.100 8.435 -0.335 RESID 56 (I): N 124.748 124.748 126.901 -2.153 RESID 56 (I): HA 4.246 4.246 4.025 0.221 RESID 56 (I): CA 57.529 57.529 62.049 -4.520 RESID 56 (I): CB 34.915 34.915 36.523 -1.608 RESID 56 (I): H 8.910 8.910 8.480 0.430 RESID 57 (R): N 127.183 127.183 124.874 2.309 RESID 57 (R): HA 4.777 4.777 4.615 0.162 RESID 57 (R): CA 52.455 52.455 55.238 -2.783 RESID 57 (R): CB 28.839 28.839 31.417 -2.578 RESID 57 (R): H 8.979 8.979 8.661 0.318 RESID 58 (T): N 109.995 109.995 110.647 -0.652 RESID 58 (T): HA 4.529 4.529 4.567 -0.038 RESID 58 (T): CA 57.124 57.124 60.682 -3.558 RESID 58 (T): CB 68.143 68.143 71.388 -3.245 RESID 58 (T): H 7.150 7.150 7.586 -0.436 RESID 59 (A): N 123.143 123.143 122.460 0.683 RESID 59 (A): HA 4.167 4.167 4.150 0.017 RESID 59 (A): CA 52.603 52.603 54.336 -1.733 RESID 59 (A): CB 16.910 16.910 19.029 -2.119 RESID 59 (A): H 8.531 8.531 8.554 -0.023 RESID 60 (T): N 105.988 105.988 108.536 -2.548 RESID 60 (T): HA 5.471 5.471 4.898 0.573 RESID 60 (T): CA 56.904 56.904 60.225 -3.321 RESID 60 (T): CB 69.111 69.111 70.185 -1.074 RESID 60 (T): H 7.521 7.521 7.535 -0.014 RESID 61 (M): N 124.706 124.706 122.096 2.610 RESID 61 (M): HA 4.641 4.641 5.060 -0.419 RESID 61 (M): CA 52.883 52.883 53.296 -0.413 RESID 61 (M): CB 32.345 32.345 37.418 -5.073 RESID 61 (M): H 8.758 8.758 9.213 -0.455 RESID 62 (S): N 117.004 117.004 114.357 2.647 RESID 62 (S): HA 5.551 5.551 5.225 0.326 RESID 62 (S): CA 54.255 54.255 57.792 -3.537 RESID 62 (S): CB 64.130 64.130 66.048 -1.918 RESID 62 (S): H 8.164 8.164 8.433 -0.269 RESID 63 (C): N 120.270 120.270 118.275 1.995 RESID 63 (C): HA 5.075 5.075 5.362 -0.287 RESID 63 (C): CA 54.676 54.676 58.044 -3.368 RESID 63 (C): CB 28.679 28.679 32.720 -4.041 RESID 63 (C): H 8.537 8.537 8.243 0.294 RESID 64 (C): N 120.868 120.868 116.084 4.784 RESID 64 (C): HA 5.918 5.918 5.506 0.412 RESID 64 (C): CA 53.204 53.204 56.382 -3.178 RESID 64 (C): CB 30.216 30.216 31.404 -1.188 RESID 64 (C): H 9.307 9.307 8.976 0.331 RESID 65 (T): N 109.830 109.830 111.480 -1.650 RESID 65 (T): HA 5.426 5.426 5.228 0.198 RESID 65 (T): CA 58.465 58.465 59.786 -1.321 RESID 65 (T): CB 69.665 69.665 71.618 -1.953 RESID 65 (T): H 8.447 8.447 8.278 0.169 RESID 66 (N): N 114.459 114.459 117.595 -3.136 RESID 66 (N): HA 4.656 4.656 4.737 -0.081 RESID 66 (N): CA 49.879 49.879 51.911 -2.032 RESID 66 (N): CB 36.267 36.267 39.579 -3.312 RESID 66 (N): H 9.300 9.300 8.784 0.516 RESID 67 (G): N 103.647 103.647 106.186 -2.539 RESID 67 (G): CA 43.796 43.796 45.449 -1.653 RESID 67 (G): H 8.237 8.237 8.729 -0.492 RESID 69 (A): N 121.911 121.911 122.108 -0.197 RESID 69 (A): HA 4.244 4.244 4.225 0.019 RESID 69 (A): CA 49.758 49.758 52.206 -2.447 RESID 69 (A): CB 17.376 17.376 19.542 -2.166 RESID 69 (A): H 7.677 7.677 7.117 0.560 RESID 70 (F): N 114.118 114.118 116.823 -2.705 RESID 70 (F): HA 4.965 4.965 4.835 0.130 RESID 70 (F): CA 53.129 53.129 57.514 -4.385 RESID 70 (F): CB 37.917 37.917 41.503 -3.586 RESID 70 (F): H 8.549 8.549 8.486 0.063 RESID 71 (F): N 110.252 110.252 111.111 -0.859 RESID 71 (F): HA 4.247 4.247 4.451 -0.204 RESID 71 (F): CA 54.475 54.475 56.114 -1.639 RESID 71 (F): CB 38.123 38.123 40.105 -1.982 RESID 71 (F): H 6.617 6.617 6.832 -0.215 RESID 72 (M): N 118.637 118.637 118.291 0.346 RESID 72 (M): HA 4.800 4.800 5.202 -0.402 RESID 72 (M): CA 53.108 53.108 54.500 -1.392 RESID 72 (M): CB 35.826 35.826 36.804 -0.978 RESID 72 (M): H 8.162 8.162 8.472 -0.310 RESID 73 (T): N 117.278 117.278 114.183 3.095 RESID 73 (T): HA 5.018 5.018 5.326 -0.308 RESID 73 (T): CA 58.316 58.316 60.703 -2.387 RESID 73 (T): CB 69.118 69.118 71.479 -2.361 RESID 73 (T): H 9.220 9.220 8.704 0.516 RESID 74 (C): N 124.101 124.101 123.533 0.568 RESID 74 (C): HA 5.076 5.076 5.261 -0.185 RESID 74 (C): CA 54.219 54.219 57.833 -3.614 RESID 74 (C): CB 27.012 27.012 28.184 -1.172 RESID 74 (C): H 8.958 8.958 8.340 0.618 RESID 75 (A): N 132.901 132.901 125.105 7.796 RESID 75 (A): HA 4.975 4.975 4.503 0.472 RESID 75 (A): CA 47.826 47.826 51.579 -3.753 RESID 75 (A): CB 18.111 18.111 19.943 -1.832 RESID 75 (A): H 8.834 8.834 8.220 0.614 RESID 76 (G): N 110.691 110.691 109.014 1.677 RESID 76 (G): CA 41.784 41.784 44.326 -2.542 RESID 76 (G): H 8.265 8.265 8.012 0.253 RESID 77 (S): N 115.145 115.145 113.673 1.472 RESID 77 (S): HA 4.980 4.980 5.406 -0.426 RESID 77 (S): CA 54.022 54.022 56.418 -2.396 RESID 77 (S): CB 62.987 62.987 67.175 -4.188 RESID 77 (S): H 8.723 8.723 9.032 -0.309 RESID 78 (V): N 124.775 124.775 119.025 5.750 RESID 78 (V): HA 4.634 4.634 5.132 -0.498 RESID 78 (V): CA 58.437 58.437 59.772 -1.335 RESID 78 (V): CB 32.177 32.177 34.958 -2.781 RESID 78 (V): H 8.963 8.963 8.719 0.244 RESID 79 (S): N 118.951 118.951 121.033 -2.082 RESID 79 (S): HA 5.619 5.619 5.409 0.210 RESID 79 (S): CA 53.011 53.011 57.105 -4.094 RESID 79 (S): CB 64.197 64.197 66.734 -2.537 RESID 79 (S): H 8.661 8.661 8.639 0.022 RESID 80 (S): N 114.750 114.750 115.181 -0.431 RESID 80 (S): HA 4.439 4.439 4.956 -0.517 RESID 80 (S): CA 56.198 56.198 57.350 -1.152 RESID 80 (S): CB 63.490 63.490 66.004 -2.514 RESID 80 (S): H 8.563 8.563 8.771 -0.208 RESID 81 (I): N 120.003 120.003 114.985 5.018 RESID 81 (I): HA 4.576 4.576 4.528 0.048 RESID 81 (I): CA 57.951 57.951 60.473 -2.522 RESID 81 (I): CB 36.011 36.011 38.386 -2.375 RESID 81 (I): H 8.366 8.366 8.466 -0.100 RESID 82 (S): N 119.139 119.139 117.179 1.960 RESID 82 (S): HA 4.158 4.158 4.463 -0.305 RESID 82 (S): CA 56.910 56.910 57.909 -0.999 RESID 82 (S): CB 62.055 62.055 64.187 -2.132 RESID 82 (S): H 8.204 8.204 8.039 0.165 RESID 83 (E): N 118.350 118.350 119.897 -1.547 RESID 83 (E): HA 4.133 4.133 4.427 -0.294 RESID 83 (E): CA 53.267 53.267 55.796 -2.529 RESID 83 (E): CB 27.763 27.763 30.130 -2.367 RESID 83 (E): H 8.381 8.381 8.477 -0.096 RESID 84 (A): N 121.665 121.665 122.255 -0.590 RESID 84 (A): HA 3.542 3.542 4.108 -0.566 RESID 84 (A): CA 50.621 50.621 53.671 -3.050 RESID 84 (A): CB 16.540 16.540 19.147 -2.607 RESID 84 (A): H 8.482 8.482 8.388 0.094 RESID 85 (G): N 108.356 108.356 108.552 -0.196 RESID 85 (G): CA 42.955 42.955 45.425 -2.470 RESID 85 (G): H 8.078 8.078 8.792 -0.714 RESID 86 (K): N 121.491 121.491 120.617 0.874 RESID 86 (K): HA 4.638 4.638 4.640 -0.002 RESID 86 (K): CA 51.073 51.073 56.111 -5.038 RESID 86 (K): CB 29.750 29.750 33.210 -3.460 RESID 86 (K): H 8.225 8.225 7.986 0.239 RESID 87 (R): N 121.874 121.874 115.826 6.048 RESID 87 (R): HA 5.673 5.673 5.196 0.477 RESID 87 (R): CA 52.139 52.139 54.839 -2.700 RESID 87 (R): CB 32.163 32.163 34.121 -1.958 RESID 87 (R): H 9.979 9.979 8.648 1.331 RESID 88 (L): N 125.264 125.264 121.360 3.904 RESID 88 (L): HA 4.562 4.562 4.862 -0.300 RESID 88 (L): CA 50.284 50.284 55.416 -5.132 RESID 88 (L): CB 42.309 42.309 46.656 -4.347 RESID 88 (L): H 8.756 8.756 8.789 -0.033 RESID 89 (H): N 125.453 125.453 126.657 -1.204 RESID 89 (H): HA 5.188 5.188 5.312 -0.124 RESID 89 (H): CA 51.389 51.389 54.016 -2.627 RESID 89 (H): CB 27.731 27.731 32.644 -4.913 RESID 89 (H): H 8.910 8.910 9.115 -0.205 RESID 90 (I): N 126.486 126.486 128.625 -2.139 RESID 90 (I): HA 5.020 5.020 4.819 0.201 RESID 90 (I): CA 55.642 55.642 59.412 -3.770 RESID 90 (I): CB 38.696 38.696 39.978 -1.282 RESID 90 (I): H 8.689 8.689 8.506 0.183 RESID 91 (T): N 123.200 123.200 123.379 -0.179 RESID 91 (T): HA 5.017 5.017 4.630 0.387 RESID 91 (T): CA 58.555 58.555 61.817 -3.262 RESID 91 (T): CB 68.702 68.702 70.194 -1.492 RESID 91 (T): H 8.636 8.636 8.426 0.210 RESID 92 (V): N 127.071 127.071 122.217 4.854 RESID 92 (V): HA 5.018 5.018 4.714 0.304 RESID 92 (V): CA 57.969 57.969 61.159 -3.190 RESID 92 (V): CB 31.323 31.323 33.505 -2.182 RESID 92 (V): H 9.162 9.162 8.603 0.559 RESID 93 (I): N 127.095 127.095 125.093 2.002 RESID 93 (I): HA 4.461 4.461 4.917 -0.456 RESID 93 (I): CA 57.972 57.972 59.548 -1.576 RESID 93 (I): CB 38.929 38.929 42.073 -3.144 RESID 93 (I): H 9.313 9.313 8.813 0.500 RESID 94 (G): N 111.893 111.893 111.232 0.661 RESID 94 (G): CA 41.781 41.781 44.031 -2.250 RESID 94 (G): H 8.577 8.577 8.365 0.212 RESID 95 (Y): N 123.099 123.099 117.935 5.164 RESID 95 (Y): HA 5.399 5.399 5.538 -0.139 RESID 95 (Y): CA 54.052 54.052 56.620 -2.568 RESID 95 (Y): CB 41.285 41.285 43.988 -2.703 RESID 95 (Y): H 9.640 9.640 9.236 0.404 RESID 96 (I): N 116.705 116.705 120.980 -4.275 RESID 96 (I): HA 4.208 4.208 4.222 -0.014 RESID 96 (I): CA 58.977 58.977 60.934 -1.957 RESID 96 (I): CB 37.245 37.245 39.017 -1.772 RESID 96 (I): H 8.270 8.270 8.497 -0.227 RESID 97 (D): N 130.442 130.442 127.273 3.169 RESID 97 (D): HA 4.165 4.165 4.314 -0.149 RESID 97 (D): CA 53.736 53.736 57.873 -4.138 RESID 97 (D): CB 36.870 36.870 40.438 -3.568 RESID 97 (D): H 9.849 9.849 9.043 0.806 RESID 98 (D): N 114.957 114.957 117.474 -2.517 RESID 98 (D): HA 4.694 4.694 4.753 -0.059 RESID 98 (D): CB 36.266 36.266 42.895 -6.629 RESID 98 (D): H 8.355 8.355 8.415 -0.060 RESID 99 (K): N 121.680 121.680 120.477 1.203 RESID 99 (K): HA 4.590 4.590 4.607 -0.017 RESID 99 (K): CA 52.354 52.354 55.091 -2.737 RESID 99 (K): CB 30.958 30.958 34.291 -3.333 RESID 99 (K): H 8.049 8.049 8.033 0.016 RESID 100 (E): N 127.574 127.574 125.506 2.068 RESID 100 (E): HA 3.804 3.804 3.937 -0.133 RESID 100 (E): CA 54.562 54.562 57.928 -3.366 RESID 100 (E): CB 26.808 26.808 29.574 -2.766 RESID 100 (E): H 8.839 8.839 8.791 0.048 RESID 101 (V): N 120.606 120.606 126.379 -5.773 RESID 101 (V): HA 4.534 4.534 4.291 0.243 RESID 101 (V): CA 58.379 58.379 60.787 -2.408 RESID 101 (V): CB 31.223 31.223 33.496 -2.273 RESID 101 (V): H 8.997 8.997 8.341 0.656 RESID 102 (N): N 118.568 118.568 118.334 0.234 RESID 102 (N): HA 4.782 4.782 4.846 -0.064 RESID 102 (N): CA 50.154 50.154 53.738 -3.584 RESID 102 (N): CB 38.848 38.848 41.625 -2.777 RESID 102 (N): H 7.598 7.598 7.503 0.095 RESID 103 (R): N 120.366 120.366 124.743 -4.377 RESID 103 (R): HA 5.051 5.051 4.925 0.126 RESID 103 (R): CA 52.900 52.900 56.041 -3.141 RESID 103 (R): CB 31.710 31.710 31.641 0.069 RESID 103 (R): H 8.155 8.155 8.499 -0.344 RESID 104 (L): N 128.859 128.859 123.154 5.705 RESID 104 (L): HA 4.553 4.553 5.050 -0.497 RESID 104 (L): CA 51.272 51.272 53.694 -2.422 RESID 104 (L): CB 43.549 43.549 45.956 -2.407 RESID 104 (L): H 9.271 9.271 8.775 0.496 RESID 105 (E): N 125.663 125.663 117.795 7.868 RESID 105 (E): HA 5.179 5.179 5.026 0.153 RESID 105 (E): CA 51.966 51.966 55.294 -3.328 RESID 105 (E): CB 29.358 29.358 33.487 -4.129 RESID 105 (E): H 8.346 8.346 8.363 -0.017 RESID 106 (K): N 123.659 123.659 119.400 4.259 RESID 106 (K): HA 4.281 4.281 4.372 -0.091 RESID 106 (K): CA 51.118 51.118 54.971 -3.853 RESID 106 (K): CB 34.761 34.761 36.268 -1.507 RESID 106 (K): H 8.526 8.526 8.274 0.252 RESID 107 (E): N 121.917 121.917 122.181 -0.264 RESID 107 (E): HA 4.949 4.949 5.136 -0.187 RESID 107 (E): CA 51.404 51.404 54.320 -2.916 RESID 107 (E): CB 29.906 29.906 32.196 -2.289 RESID 107 (E): H 7.773 7.773 8.029 -0.256 RESID 108 (Y): N 124.981 124.981 123.095 1.886 RESID 108 (Y): HA 4.720 4.720 4.760 -0.040 RESID 108 (Y): CA 54.188 54.188 56.715 -2.526 RESID 108 (Y): CB 39.101 39.101 42.001 -2.900 RESID 108 (Y): H 9.031 9.031 8.928 0.103 RESID 109 (I): N 121.680 121.680 119.578 2.102 RESID 109 (I): HA 5.471 5.471 4.659 0.812 RESID 109 (I): CA 56.592 56.592 60.052 -3.460 RESID 109 (I): CB 38.728 38.728 42.911 -4.183 RESID 109 (I): H 8.475 8.475 8.462 0.013 RESID 110 (T): N 117.537 117.537 114.662 2.875 RESID 110 (T): HA 4.521 4.521 4.652 -0.131 RESID 110 (T): CA 59.337 59.337 60.799 -1.462 RESID 110 (T): CB 67.143 67.143 70.820 -3.677 RESID 110 (T): H 9.180 9.180 8.195 0.985 RESID 111 (D): N 122.428 122.428 125.371 -2.943 RESID 111 (D): HA 4.721 4.721 4.716 0.005 RESID 111 (D): CA 50.135 50.135 54.411 -4.276 RESID 111 (D): CB 39.613 39.613 41.774 -2.161 RESID 111 (D): H 9.342 9.342 8.920 0.422 RESID 112 (G): N 110.714 110.714 108.502 2.212 RESID 112 (G): CA 43.084 43.084 44.876 -1.792 RESID 112 (G): H 8.333 8.333 8.557 -0.224 RESID 113 (N): N 119.462 119.462 119.056 0.406 RESID 113 (N): HA 4.926 4.926 4.824 0.102 RESID 113 (N): CA 49.373 49.373 52.928 -3.554 RESID 113 (N): CB 37.377 37.377 38.886 -1.509 RESID 113 (N): H 8.210 8.210 8.050 0.160 RESID 114 (T): N 117.962 117.962 113.524 4.438 RESID 114 (T): HA 4.136 4.136 4.245 -0.109 RESID 114 (T): CA 62.066 62.066 62.621 -0.555 RESID 114 (T): CB 66.489 66.489 68.764 -2.275 RESID 114 (T): H 8.436 8.436 8.357 0.079 RESID 115 (L): N 132.998 132.998 128.585 4.413 RESID 115 (L): HA 4.607 4.607 4.398 0.209 RESID 115 (L): CA 52.335 52.335 55.596 -3.261 RESID 115 (L): CB 41.546 41.546 42.910 -1.364 RESID 115 (L): H 8.789 8.789 7.886 0.903 RESID 116 (I): N 126.586 126.586 123.551 3.035 RESID 116 (I): HA 4.784 4.784 4.824 -0.040 RESID 116 (I): CA 58.270 58.270 60.188 -1.918 RESID 116 (I): CB 37.909 37.909 41.823 -3.914 RESID 116 (I): H 8.637 8.637 8.116 0.521 RESID 117 (E): N 127.084 127.084 125.192 1.892 RESID 117 (E): HA 4.830 4.830 4.879 -0.049 RESID 117 (E): CA 51.847 51.847 54.597 -2.750 RESID 117 (E): CB 32.299 32.299 34.806 -2.507 RESID 117 (E): H 8.933 8.933 8.777 0.156 RESID 118 (T): N 110.826 110.826 110.901 -0.075 RESID 118 (T): HA 5.190 5.190 5.225 -0.035 RESID 118 (T): CA 57.036 57.036 60.232 -3.196 RESID 118 (T): CB 69.888 69.888 71.481 -1.593 RESID 118 (T): H 8.664 8.664 8.424 0.240 RESID 119 (F): N 115.915 115.915 116.359 -0.444 RESID 119 (F): HA 4.999 4.999 5.091 -0.092 RESID 119 (F): CA 53.804 53.804 56.535 -2.731 RESID 119 (F): CB 39.787 39.787 41.085 -1.298 RESID 119 (F): H 8.087 8.087 8.517 -0.430 RESID 120 (S): N 114.953 114.953 115.754 -0.801 RESID 120 (S): HA 5.383 5.383 4.944 0.439 RESID 120 (S): CA 55.192 55.192 57.740 -2.549 RESID 120 (S): CB 62.113 62.113 65.183 -3.070 RESID 120 (S): H 8.627 8.627 8.579 0.048 RESID 121 (V): N 124.122 124.122 124.603 -0.481 RESID 121 (V): HA 4.349 4.349 4.418 -0.069 RESID 121 (V): CA 59.005 59.005 61.789 -2.784 RESID 121 (V): CB 34.127 34.127 33.297 0.830 RESID 121 (V): H 8.866 8.866 8.839 0.027 RESID 122 (S): N 119.703 119.703 122.261 -2.558 RESID 122 (S): HA 5.598 5.598 5.032 0.566 RESID 122 (S): CA 53.065 53.065 58.933 -5.868 RESID 122 (S): CB 63.442 63.442 64.527 -1.085 RESID 122 (S): H 8.334 8.334 8.712 -0.378 RESID 123 (T): N 113.276 113.276 111.218 2.058 RESID 123 (T): HA 4.093 4.093 4.786 -0.693 RESID 123 (T): CA 60.143 60.143 61.628 -1.485 RESID 123 (T): CB 64.437 64.437 68.588 -4.151 RESID 123 (T): H 8.898 8.898 8.821 0.077 RESID 124 (K): N 119.191 119.191 119.930 -0.739 RESID 124 (K): HA 4.324 4.324 4.718 -0.394 RESID 124 (K): CA 53.486 53.486 55.918 -2.432 RESID 124 (K): CB 32.376 32.376 33.023 -0.647 RESID 124 (K): H 7.569 7.569 7.884 -0.315 RESID 125 (E): N 124.243 124.243 121.550 2.693 RESID 125 (E): HA 4.255 4.255 4.596 -0.341 RESID 125 (E): CA 53.830 53.830 55.962 -2.132 RESID 125 (E): CB 27.674 27.674 31.420 -3.746 RESID 125 (E): H 8.359 8.359 8.099 0.260 N HA C CA CB H RESID 3 (S): -5.380 -0.349 ----- -1.470 -4.489 -0.192 RESID 4 (D): 0.368 -0.352 ----- -2.346 -2.237 -0.597 RESID 5 (F): -1.020 -0.355 ----- -2.203 -2.542 -0.156 RESID 6 (Q): -2.788 -0.356 ----- -2.251 -4.004 -0.186 RESID 7 (T): 1.456 0.220 ----- -2.782 -3.572 -0.032 RESID 8 (G): 1.117 ----- ----- -1.510 ----- 1.220 RESID 9 (I): -4.473 -0.584 ----- -1.360 -1.853 -0.040 RESID 10 (H): 5.640 0.194 ----- -2.656 0.796 -0.198 RESID 11 (K): 0.262 0.077 ----- -1.974 -1.179 -0.004 RESID 12 (I): 4.567 0.130 ----- -3.670 -3.699 -0.067 RESID 13 (V): 1.978 -0.152 ----- -2.823 -1.988 0.086 RESID 14 (I): -0.446 0.011 ----- -2.524 -3.939 0.074 RESID 15 (Q): 4.807 0.453 ----- -3.298 -3.789 0.345 RESID 16 (Q): 1.671 0.417 ----- -3.935 -2.495 0.744 RESID 17 (S): -2.228 -0.257 ----- -3.477 -3.489 0.507 RESID 18 (G): -1.336 ----- ----- -2.951 ----- 0.467 RESID 19 (D): 2.750 0.362 ----- -2.893 -2.236 1.262 RESID 20 (T): -3.391 0.007 ----- 0.901 -2.745 0.164 RESID 21 (D): -4.518 -0.128 ----- -1.716 -4.214 0.060 RESID 22 (S): -2.170 -0.402 ----- -1.225 -2.425 -0.176 RESID 23 (F): 0.776 -0.476 ----- -2.869 0.385 -0.407 RESID 24 (E): 0.802 0.279 ----- -1.582 -4.327 0.240 RESID 25 (V): 9.321 0.214 ----- -2.852 -2.233 1.113 RESID 26 (S): 1.629 0.639 ----- -3.058 -1.249 0.665 RESID 27 (V): -12.545 0.743 ----- -4.522 -1.168 0.486 RESID 28 (S): -4.605 0.507 ----- -4.424 -2.032 0.087 RESID 29 (I): 5.748 0.505 ----- -2.584 -2.039 0.891 RESID 30 (G): 0.078 ----- ----- -2.755 ----- 0.288 RESID 31 (G): 3.611 ----- ----- -1.270 ----- 1.689 RESID 32 (A): 1.793 -0.218 ----- -1.659 -1.706 0.272 RESID 33 (D): 1.788 -1.244 ----- -2.595 -3.023 -0.057 RESID 34 (K): -3.525 -0.419 ----- 0.407 -1.583 -0.123 RESID 35 (G): -3.965 ----- ----- -2.164 ----- 0.288 RESID 36 (G): 1.639 ----- ----- -3.874 ----- -0.999 RESID 37 (P): ----- -0.042 ----- -2.281 -3.126 ----- RESID 38 (A): 1.522 -0.438 ----- -2.571 -3.199 -0.735 RESID 39 (K): -4.766 -0.066 ----- -1.310 -0.769 -0.528 RESID 40 (L): -4.591 0.195 ----- -3.275 -0.378 -0.360 RESID 41 (Y): 0.840 0.168 ----- -3.359 -2.627 0.183 RESID 42 (N): -2.220 0.164 ----- -4.294 -3.137 -0.318 RESID 43 (D): -1.626 -0.471 ----- -2.319 -2.836 -0.121 RESID 44 (K): 0.120 -0.054 ----- -3.620 -2.831 -0.275 RESID 45 (G): -0.268 ----- ----- -2.334 ----- -0.343 RESID 46 (E): 1.019 -0.280 ----- -3.126 -3.998 -0.283 RESID 47 (Y): 4.528 -0.320 ----- -2.333 -3.604 0.078 RESID 48 (I): 4.362 -0.188 ----- -2.037 -2.434 0.515 RESID 49 (G): -2.454 ----- ----- -3.361 ----- -2.472 RESID 50 (D): 1.263 0.127 ----- -2.963 -4.508 -0.295 RESID 51 (S): -1.182 -0.563 ----- -2.531 -3.030 0.194 RESID 52 (Y): 2.789 -0.037 ----- -2.514 0.220 0.292 RESID 53 (S): 7.367 0.033 ----- -3.304 -4.975 -0.660 RESID 54 (A): 1.896 -0.388 ----- -3.166 -1.102 -0.703 RESID 55 (Q): -6.816 0.421 ----- -3.330 -3.107 -0.335 RESID 56 (I): -2.153 0.221 ----- -4.520 -1.608 0.430 RESID 57 (R): 2.309 0.162 ----- -2.783 -2.578 0.318 RESID 58 (T): -0.652 -0.038 ----- -3.558 -3.245 -0.436 RESID 59 (A): 0.683 0.017 ----- -1.733 -2.119 -0.023 RESID 60 (T): -2.548 0.573 ----- -3.321 -1.074 -0.014 RESID 61 (M): 2.610 -0.419 ----- -0.413 -5.073 -0.455 RESID 62 (S): 2.647 0.326 ----- -3.537 -1.918 -0.269 RESID 63 (C): 1.995 -0.287 ----- -3.368 -4.041 0.294 RESID 64 (C): 4.784 0.412 ----- -3.178 -1.188 0.331 RESID 65 (T): -1.650 0.198 ----- -1.321 -1.953 0.169 RESID 66 (N): -3.136 -0.081 ----- -2.032 -3.312 0.516 RESID 67 (G): -2.539 ----- ----- -1.653 ----- -0.492 RESID 69 (A): -0.197 0.019 ----- -2.447 -2.166 0.560 RESID 70 (F): -2.705 0.130 ----- -4.385 -3.586 0.063 RESID 71 (F): -0.859 -0.204 ----- -1.639 -1.982 -0.215 RESID 72 (M): 0.346 -0.402 ----- -1.392 -0.978 -0.310 RESID 73 (T): 3.095 -0.308 ----- -2.387 -2.361 0.516 RESID 74 (C): 0.568 -0.185 ----- -3.614 -1.172 0.618 RESID 75 (A): 7.796 0.472 ----- -3.753 -1.832 0.614 RESID 76 (G): 1.677 ----- ----- -2.542 ----- 0.253 RESID 77 (S): 1.472 -0.426 ----- -2.396 -4.188 -0.309 RESID 78 (V): 5.750 -0.498 ----- -1.335 -2.781 0.244 RESID 79 (S): -2.082 0.210 ----- -4.094 -2.537 0.022 RESID 80 (S): -0.431 -0.517 ----- -1.152 -2.514 -0.208 RESID 81 (I): 5.018 0.048 ----- -2.522 -2.375 -0.100 RESID 82 (S): 1.960 -0.305 ----- -0.999 -2.132 0.165 RESID 83 (E): -1.547 -0.294 ----- -2.529 -2.367 -0.096 RESID 84 (A): -0.590 -0.566 ----- -3.050 -2.607 0.094 RESID 85 (G): -0.196 ----- ----- -2.470 ----- -0.714 RESID 86 (K): 0.874 -0.002 ----- -5.038 -3.460 0.239 RESID 87 (R): 6.048 0.477 ----- -2.700 -1.958 1.331 RESID 88 (L): 3.904 -0.300 ----- -5.132 -4.347 -0.033 RESID 89 (H): -1.204 -0.124 ----- -2.627 -4.913 -0.205 RESID 90 (I): -2.139 0.201 ----- -3.770 -1.282 0.183 RESID 91 (T): -0.179 0.387 ----- -3.262 -1.492 0.210 RESID 92 (V): 4.854 0.304 ----- -3.190 -2.182 0.559 RESID 93 (I): 2.002 -0.456 ----- -1.576 -3.144 0.500 RESID 94 (G): 0.661 ----- ----- -2.250 ----- 0.212 RESID 95 (Y): 5.164 -0.139 ----- -2.568 -2.703 0.404 RESID 96 (I): -4.275 -0.014 ----- -1.957 -1.772 -0.227 RESID 97 (D): 3.169 -0.149 ----- -4.138 -3.568 0.806 RESID 98 (D): -2.517 -0.059 ----- ----- -6.629 -0.060 RESID 99 (K): 1.203 -0.017 ----- -2.737 -3.333 0.016 RESID 100 (E): 2.068 -0.133 ----- -3.366 -2.766 0.048 RESID 101 (V): -5.773 0.243 ----- -2.408 -2.273 0.656 RESID 102 (N): 0.234 -0.064 ----- -3.584 -2.777 0.095 RESID 103 (R): -4.377 0.126 ----- -3.141 0.069 -0.344 RESID 104 (L): 5.705 -0.497 ----- -2.422 -2.407 0.496 RESID 105 (E): 7.868 0.153 ----- -3.328 -4.129 -0.017 RESID 106 (K): 4.259 -0.091 ----- -3.853 -1.507 0.252 RESID 107 (E): -0.264 -0.187 ----- -2.916 -2.289 -0.256 RESID 108 (Y): 1.886 -0.040 ----- -2.526 -2.900 0.103 RESID 109 (I): 2.102 0.812 ----- -3.460 -4.183 0.013 RESID 110 (T): 2.875 -0.131 ----- -1.462 -3.677 0.985 RESID 111 (D): -2.943 0.005 ----- -4.276 -2.161 0.422 RESID 112 (G): 2.212 ----- ----- -1.792 ----- -0.224 RESID 113 (N): 0.406 0.102 ----- -3.554 -1.509 0.160 RESID 114 (T): 4.438 -0.109 ----- -0.555 -2.275 0.079 RESID 115 (L): 4.413 0.209 ----- -3.261 -1.364 0.903 RESID 116 (I): 3.035 -0.040 ----- -1.918 -3.914 0.521 RESID 117 (E): 1.892 -0.049 ----- -2.750 -2.507 0.156 RESID 118 (T): -0.075 -0.035 ----- -3.196 -1.593 0.240 RESID 119 (F): -0.444 -0.092 ----- -2.731 -1.298 -0.430 RESID 120 (S): -0.801 0.439 ----- -2.549 -3.070 0.048 RESID 121 (V): -0.481 -0.069 ----- -2.784 0.830 0.027 RESID 122 (S): -2.558 0.566 ----- -5.868 -1.085 -0.378 RESID 123 (T): 2.058 -0.693 ----- -1.485 -4.151 0.077 RESID 124 (K): -0.739 -0.394 ----- -2.432 -0.647 -0.315 RESID 125 (E): 2.693 -0.341 ----- -2.132 -3.746 0.260 DATA CS_STAT_INFO N RMS: 3.419 ppm Count: 121 Average Difference: -0.577 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 109 Average Difference: 0.039 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.874 ppm Count: 122 Average Difference: 2.675 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 2.833 ppm Count: 110 Average Difference: 2.525 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 121 Average Difference: -0.088 +/- 0.508 ppm