For BMRB entry 25442: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.115 0.220 RESID 2 (A): CA 53.634 53.634 52.316 1.318 RESID 2 (A): CB 19.441 19.441 18.401 1.040 RESID 3 (M): N 120.791 120.791 119.645 1.146 RESID 3 (M): HA 4.499 4.499 4.463 0.036 RESID 3 (M): CA 55.772 55.772 55.600 0.172 RESID 3 (M): CB 32.968 32.968 32.032 0.936 RESID 3 (M): H 8.636 8.636 8.129 0.507 RESID 4 (G): N 109.879 109.879 112.629 -2.750 RESID 4 (G): CA 45.531 45.531 45.375 0.156 RESID 4 (G): H 8.391 8.391 8.876 -0.485 RESID 5 (N): N 124.309 124.309 118.518 5.791 RESID 5 (N): HA 4.661 4.661 4.629 0.032 RESID 5 (N): CA 53.419 53.419 52.916 0.502 RESID 5 (N): CB 39.059 39.059 39.878 -0.819 RESID 5 (N): H 7.954 7.954 7.633 0.321 RESID 7 (Y): N 120.088 120.088 122.402 -2.314 RESID 7 (Y): HA 4.463 4.463 4.327 0.136 RESID 7 (Y): CA 58.098 58.098 58.811 -0.713 RESID 7 (Y): CB 38.252 38.252 39.538 -1.286 RESID 7 (Y): H 8.013 8.013 8.469 -0.456 RESID 8 (K): N 121.766 121.766 122.931 -1.165 RESID 8 (K): HA 4.174 4.174 4.365 -0.191 RESID 8 (K): CA 56.835 56.835 55.812 1.024 RESID 8 (K): CB 32.997 32.997 32.434 0.563 RESID 8 (K): H 7.845 7.845 8.430 -0.585 RESID 9 (D): N 119.739 119.739 119.893 -0.154 RESID 9 (D): HA 4.477 4.477 4.377 0.100 RESID 9 (D): CA 54.660 54.660 54.623 0.037 RESID 9 (D): CB 41.100 41.100 38.466 2.634 RESID 9 (D): H 8.043 8.043 8.572 -0.529 RESID 10 (N): N 119.260 119.260 119.256 0.004 RESID 10 (N): HA 4.875 4.875 4.740 0.135 RESID 10 (N): CA 53.255 53.255 52.383 0.873 RESID 10 (N): CB 39.105 39.105 39.396 -0.291 RESID 10 (N): H 8.174 8.174 8.544 -0.370 RESID 11 (A): N 122.869 122.869 123.821 -0.952 RESID 11 (A): HA 4.544 4.544 4.243 0.301 RESID 11 (A): CA 52.866 52.866 52.059 0.808 RESID 11 (A): H 8.299 8.299 8.099 0.200 RESID 12 (Y): N 117.351 117.351 123.455 -6.104 RESID 12 (Y): HA 5.220 5.220 5.288 -0.068 RESID 12 (Y): CA 57.621 57.621 56.763 0.858 RESID 12 (Y): CB 41.631 41.631 42.317 -0.686 RESID 12 (Y): H 8.340 8.340 8.093 0.247 RESID 13 (I): N 112.184 112.184 117.355 -5.171 RESID 13 (I): HA 5.052 5.052 5.046 0.006 RESID 13 (I): CA 59.995 59.995 59.438 0.557 RESID 13 (I): CB 40.418 40.418 41.765 -1.347 RESID 13 (I): H 9.216 9.216 8.385 0.831 RESID 14 (Y): N 123.504 123.504 125.664 -2.160 RESID 14 (Y): HA 4.690 4.690 5.014 -0.324 RESID 14 (Y): CA 56.688 56.688 56.094 0.594 RESID 14 (Y): CB 40.564 40.564 40.374 0.190 RESID 14 (Y): H 9.086 9.086 9.314 -0.228 RESID 15 (I): N 127.611 127.611 127.870 -0.259 RESID 15 (I): HA 4.288 4.288 4.392 -0.104 RESID 15 (I): CA 59.654 59.654 59.850 -0.196 RESID 15 (I): CB 40.260 40.260 39.567 0.693 RESID 15 (I): H 8.448 8.448 7.707 0.741 RESID 16 (G): N 112.660 112.660 111.909 0.751 RESID 16 (G): CA 43.240 43.240 43.003 0.237 RESID 16 (G): H 9.438 9.438 7.816 1.622 RESID 17 (N): N 114.980 114.980 115.923 -0.943 RESID 17 (N): HA 4.439 4.439 4.346 0.093 RESID 17 (N): CA 53.251 53.251 53.695 -0.444 RESID 17 (N): CB 38.259 38.259 37.736 0.523 RESID 17 (N): H 8.497 8.497 8.695 -0.198 RESID 18 (L): N 115.182 115.182 113.223 1.959 RESID 18 (L): HA 4.068 4.068 4.638 -0.570 RESID 18 (L): CA 54.073 54.073 53.408 0.665 RESID 18 (L): CB 42.912 42.912 43.534 -0.622 RESID 18 (L): H 7.859 7.859 7.480 0.379 RESID 19 (N): N 122.392 122.392 118.390 4.002 RESID 19 (N): HA 4.464 4.464 4.642 -0.178 RESID 19 (N): CA 54.087 54.087 53.343 0.744 RESID 19 (N): CB 38.703 38.703 39.407 -0.704 RESID 19 (N): H 8.727 8.727 8.552 0.175 RESID 20 (R): N 126.283 126.283 122.600 3.683 RESID 20 (R): HA 3.937 3.937 4.018 -0.081 RESID 20 (R): CA 58.719 58.719 58.672 0.048 RESID 20 (R): CB 29.719 29.719 30.398 -0.678 RESID 20 (R): H 8.940 8.940 8.642 0.298 RESID 21 (E): N 117.166 117.166 116.984 0.182 RESID 21 (E): HA 4.321 4.321 4.185 0.136 RESID 21 (E): CA 56.778 56.778 56.592 0.186 RESID 21 (E): H 8.867 8.867 8.277 0.590 RESID 22 (L): N 119.643 119.643 122.154 -2.511 RESID 22 (L): HA 4.540 4.540 4.130 0.410 RESID 22 (L): CA 55.505 55.505 55.733 -0.228 RESID 22 (L): CB 42.251 42.251 42.081 0.170 RESID 22 (L): H 7.324 7.324 7.261 0.063 RESID 23 (T): N 114.564 114.564 120.657 -6.093 RESID 23 (T): HA 4.483 4.483 4.555 -0.072 RESID 23 (T): CA 60.155 60.155 60.242 -0.087 RESID 23 (T): CB 73.000 73.000 71.586 1.414 RESID 23 (T): H 9.483 9.483 8.066 1.417 RESID 24 (E): N 120.458 120.458 121.243 -0.785 RESID 24 (E): HA 3.604 3.604 4.052 -0.448 RESID 24 (E): CA 62.158 62.158 60.075 2.083 RESID 24 (E): H 10.410 10.410 8.945 1.465 RESID 25 (G): N 105.261 105.261 107.529 -2.268 RESID 25 (G): CA 47.219 47.219 47.369 -0.150 RESID 25 (G): H 8.402 8.402 7.834 0.568 RESID 26 (D): N 122.820 122.820 122.470 0.350 RESID 26 (D): HA 4.515 4.515 4.443 0.072 RESID 26 (D): CA 58.005 58.005 57.158 0.847 RESID 26 (D): CB 41.261 41.261 40.349 0.912 RESID 26 (D): H 7.539 7.539 8.027 -0.488 RESID 27 (I): N 118.686 118.686 120.758 -2.072 RESID 27 (I): HA 3.609 3.609 3.847 -0.238 RESID 27 (I): CA 65.348 65.348 65.450 -0.102 RESID 27 (I): CB 37.789 37.789 38.073 -0.284 RESID 27 (I): H 7.832 7.832 7.915 -0.083 RESID 28 (L): N 119.737 119.737 120.427 -0.690 RESID 28 (L): HA 3.790 3.790 3.943 -0.153 RESID 28 (L): CA 59.040 59.040 58.547 0.493 RESID 28 (L): CB 42.520 42.520 41.688 0.832 RESID 28 (L): H 8.731 8.731 8.637 0.094 RESID 29 (T): N 119.509 119.509 115.461 4.048 RESID 29 (T): HA 4.045 4.045 3.986 0.059 RESID 29 (T): CA 67.196 67.196 66.753 0.443 RESID 29 (T): CB 69.194 69.194 68.585 0.609 RESID 29 (T): H 8.251 8.251 8.063 0.188 RESID 30 (V): N 117.974 117.974 121.396 -3.422 RESID 30 (V): HA 3.869 3.869 3.756 0.113 RESID 30 (V): CA 65.727 65.727 66.394 -0.667 RESID 30 (V): CB 32.912 32.912 31.820 1.092 RESID 30 (V): H 7.627 7.627 8.156 -0.529 RESID 31 (F): N 113.937 113.937 117.163 -3.226 RESID 31 (F): HA 3.908 3.908 4.800 -0.892 RESID 31 (F): CA 62.044 62.044 59.644 2.400 RESID 31 (F): CB 37.217 37.217 39.219 -2.002 RESID 31 (F): H 8.903 8.903 8.532 0.371 RESID 32 (S): N 118.854 118.854 116.830 2.024 RESID 32 (S): HA 5.405 5.405 3.934 1.471 RESID 32 (S): CA 61.282 61.282 62.834 -1.552 RESID 32 (S): CB 64.055 64.055 63.028 1.027 RESID 32 (S): H 8.024 8.024 8.557 -0.533 RESID 33 (E): N 121.203 121.203 120.404 0.799 RESID 33 (E): HA 2.246 2.246 3.961 -1.715 RESID 33 (E): CA 59.596 59.596 58.440 1.156 RESID 33 (E): H 6.935 6.935 8.097 -1.162 RESID 34 (Y): N 108.039 108.039 119.444 -11.405 RESID 34 (Y): HA 4.953 4.953 4.518 0.435 RESID 34 (Y): CA 57.226 57.226 56.758 0.468 RESID 34 (Y): CB 38.821 38.821 36.548 2.273 RESID 34 (Y): H 6.254 6.254 7.547 -1.293 RESID 35 (G): N 103.601 103.601 106.682 -3.081 RESID 35 (G): CA 44.594 44.594 44.410 0.184 RESID 35 (G): H 7.247 7.247 7.470 -0.223 RESID 36 (V): N 120.482 120.482 121.993 -1.511 RESID 36 (V): HA 4.537 4.537 4.093 0.444 RESID 36 (V): CA 59.942 59.942 60.296 -0.354 RESID 36 (V): CB 33.989 33.989 33.285 0.704 RESID 36 (V): H 8.549 8.549 7.584 0.965 RESID 37 (P): HA 4.543 4.543 4.486 0.057 RESID 37 (P): CA 62.043 62.043 62.225 -0.182 RESID 37 (P): CB 31.531 31.531 32.506 -0.975 RESID 38 (V): N 118.566 118.566 114.298 4.268 RESID 38 (V): HA 4.439 4.439 4.302 0.137 RESID 38 (V): CA 61.064 61.064 61.954 -0.890 RESID 38 (V): CB 32.842 32.842 32.074 0.768 RESID 38 (V): H 9.099 9.099 8.132 0.967 RESID 39 (D): N 118.912 118.912 120.096 -1.184 RESID 39 (D): HA 4.920 4.920 4.845 0.075 RESID 39 (D): CA 54.860 54.860 54.238 0.622 RESID 39 (D): CB 44.441 44.441 45.067 -0.626 RESID 39 (D): H 7.300 7.300 7.620 -0.320 RESID 40 (V): N 123.365 123.365 123.025 0.340 RESID 40 (V): HA 4.759 4.759 4.398 0.361 RESID 40 (V): CA 61.259 61.259 61.504 -0.245 RESID 40 (V): CB 34.464 34.464 34.011 0.452 RESID 40 (V): H 8.052 8.052 8.491 -0.439 RESID 41 (I): N 127.951 127.951 128.627 -0.676 RESID 41 (I): HA 4.361 4.361 4.426 -0.065 RESID 41 (I): CA 60.204 60.204 60.457 -0.253 RESID 41 (I): CB 41.220 41.220 40.095 1.125 RESID 41 (I): H 9.031 9.031 9.400 -0.369 RESID 42 (L): N 130.034 130.034 128.736 1.298 RESID 42 (L): HA 4.415 4.415 4.719 -0.304 RESID 42 (L): CA 53.832 53.832 53.801 0.031 RESID 42 (L): CB 44.353 44.353 44.256 0.097 RESID 42 (L): H 8.935 8.935 8.648 0.287 RESID 43 (S): N 121.977 121.977 120.004 1.973 RESID 43 (S): HA 4.092 4.092 4.550 -0.458 RESID 43 (S): CA 59.298 59.298 59.467 -0.169 RESID 43 (S): CB 62.879 62.879 64.070 -1.191 RESID 43 (S): H 8.088 8.088 8.555 -0.467 RESID 44 (R): N 125.852 125.852 121.849 4.003 RESID 44 (R): HA 4.906 4.906 4.738 0.168 RESID 44 (R): CA 54.363 54.363 55.070 -0.707 RESID 44 (R): CB 34.095 34.095 34.356 -0.261 RESID 44 (R): H 8.081 8.081 8.290 -0.209 RESID 45 (D): N 123.150 123.150 122.855 0.295 RESID 45 (D): HA 4.425 4.425 4.683 -0.258 RESID 45 (D): CA 54.728 54.728 53.215 1.513 RESID 45 (D): CB 43.318 43.318 41.733 1.585 RESID 45 (D): H 8.594 8.594 8.796 -0.202 RESID 46 (E): N 127.786 127.786 125.664 2.122 RESID 46 (E): HA 4.048 4.048 3.949 0.099 RESID 46 (E): CA 59.018 59.018 58.550 0.468 RESID 46 (E): CB 29.870 29.870 29.727 0.143 RESID 46 (E): H 9.250 9.250 8.826 0.424 RESID 47 (N): N 116.105 116.105 115.357 0.748 RESID 47 (N): HA 4.825 4.825 4.545 0.280 RESID 47 (N): CA 55.321 55.321 55.601 -0.280 RESID 47 (N): CB 39.927 39.927 39.024 0.903 RESID 47 (N): H 8.857 8.857 8.983 -0.126 RESID 48 (T): N 108.395 108.395 110.572 -2.177 RESID 48 (T): HA 4.461 4.461 4.374 0.087 RESID 48 (T): CA 61.883 61.883 61.920 -0.037 RESID 48 (T): CB 71.194 71.194 70.237 0.957 RESID 48 (T): H 8.539 8.539 7.776 0.763 RESID 49 (G): N 110.910 110.910 109.805 1.105 RESID 49 (G): CA 45.706 45.706 45.468 0.238 RESID 49 (G): H 8.293 8.293 7.773 0.520 RESID 50 (E): N 120.328 120.328 120.513 -0.185 RESID 50 (E): HA 4.162 4.162 3.867 0.295 RESID 50 (E): CA 56.540 56.540 58.398 -1.858 RESID 50 (E): CB 30.948 30.948 28.264 2.684 RESID 50 (E): H 7.854 7.854 8.840 -0.986 RESID 51 (S): N 117.235 117.235 116.749 0.486 RESID 51 (S): HA 4.391 4.391 4.275 0.116 RESID 51 (S): CA 58.361 58.361 58.706 -0.345 RESID 51 (S): CB 64.438 64.438 64.066 0.372 RESID 51 (S): H 8.950 8.950 8.268 0.682 RESID 52 (Q): N 122.996 122.996 121.477 1.519 RESID 52 (Q): HA 4.516 4.516 4.702 -0.186 RESID 52 (Q): CA 55.406 55.406 56.229 -0.823 RESID 52 (Q): CB 29.624 29.624 29.409 0.215 RESID 52 (Q): H 8.929 8.929 8.492 0.437 RESID 53 (G): N 106.139 106.139 106.555 -0.416 RESID 53 (G): CA 46.434 46.434 44.981 1.453 RESID 53 (G): H 8.876 8.876 8.181 0.695 RESID 54 (F): N 112.294 112.294 118.339 -6.045 RESID 54 (F): HA 5.436 5.436 5.098 0.338 RESID 54 (F): CA 55.464 55.464 55.956 -0.492 RESID 54 (F): CB 41.207 41.207 42.195 -0.988 RESID 54 (F): H 6.938 6.938 7.250 -0.312 RESID 55 (A): N 121.935 121.935 122.005 -0.070 RESID 55 (A): HA 5.051 5.051 5.015 0.036 RESID 55 (A): CA 49.517 49.517 51.422 -1.905 RESID 55 (A): CB 24.966 24.966 22.533 2.433 RESID 55 (A): H 9.098 9.098 8.164 0.934 RESID 56 (Y): N 114.799 114.799 117.932 -3.133 RESID 56 (Y): HA 5.652 5.652 5.585 0.067 RESID 56 (Y): CA 56.128 56.128 56.307 -0.179 RESID 56 (Y): CB 42.405 42.405 42.016 0.389 RESID 56 (Y): H 8.572 8.572 9.234 -0.662 RESID 57 (L): N 123.129 123.129 117.704 5.425 RESID 57 (L): HA 5.100 5.100 5.421 -0.321 RESID 57 (L): CA 54.552 54.552 53.594 0.958 RESID 57 (L): H 8.600 8.600 8.694 -0.094 RESID 58 (K): N 126.556 126.556 120.938 5.618 RESID 58 (K): HA 4.553 4.553 4.358 0.195 RESID 58 (K): CA 54.518 54.518 54.953 -0.435 RESID 58 (K): CB 36.254 36.254 34.452 1.802 RESID 58 (K): H 8.389 8.389 8.414 -0.025 RESID 59 (Y): N 126.761 126.761 126.343 0.418 RESID 59 (Y): HA 5.061 5.061 4.525 0.536 RESID 59 (Y): CA 58.271 58.271 57.851 0.420 RESID 59 (Y): H 9.035 9.035 8.044 0.991 RESID 60 (E): N 120.097 120.097 121.693 -1.596 RESID 60 (E): HA 3.890 3.890 4.008 -0.118 RESID 60 (E): CA 59.244 59.244 58.576 0.668 RESID 60 (E): CB 31.145 31.145 30.159 0.986 RESID 60 (E): H 8.796 8.796 8.574 0.222 RESID 61 (D): N 117.697 117.697 118.224 -0.527 RESID 61 (D): HA 4.842 4.842 4.866 -0.024 RESID 61 (D): CA 51.550 51.550 53.029 -1.479 RESID 61 (D): CB 43.258 43.258 42.449 0.809 RESID 61 (D): H 8.006 8.006 8.074 -0.068 RESID 62 (Q): N 126.321 126.321 121.860 4.461 RESID 62 (Q): HA 4.223 4.223 4.085 0.138 RESID 62 (Q): CA 58.637 58.637 58.496 0.141 RESID 62 (Q): CB 27.994 27.994 28.361 -0.367 RESID 62 (Q): H 9.053 9.053 8.783 0.270 RESID 63 (R): N 121.086 121.086 119.084 2.002 RESID 63 (R): HA 3.654 3.654 4.277 -0.623 RESID 63 (R): CA 58.971 58.971 58.520 0.451 RESID 63 (R): H 8.960 8.960 8.322 0.638 RESID 64 (S): N 114.891 114.891 115.790 -0.899 RESID 64 (S): HA 3.704 3.704 4.411 -0.707 RESID 64 (S): CA 63.589 63.589 61.429 2.160 RESID 64 (S): H 8.143 8.143 8.367 -0.224 RESID 65 (T): N 111.019 111.019 115.357 -4.338 RESID 65 (T): HA 3.765 3.765 3.805 -0.040 RESID 65 (T): CA 66.198 66.198 65.396 0.802 RESID 65 (T): CB 68.461 68.461 68.152 0.309 RESID 65 (T): H 7.633 7.633 7.528 0.105 RESID 66 (I): N 123.242 123.242 122.282 0.960 RESID 66 (I): HA 3.673 3.673 3.801 -0.128 RESID 66 (I): CA 64.506 64.506 64.906 -0.400 RESID 66 (I): CB 38.668 38.668 37.550 1.118 RESID 66 (I): H 6.648 6.648 7.431 -0.783 RESID 67 (L): N 113.375 113.375 120.353 -6.978 RESID 67 (L): HA 3.627 3.627 3.882 -0.255 RESID 67 (L): CA 57.678 57.678 58.235 -0.557 RESID 67 (L): CB 41.866 41.866 41.533 0.333 RESID 67 (L): H 6.899 6.899 7.574 -0.675 RESID 68 (A): N 120.327 120.327 120.200 0.127 RESID 68 (A): HA 3.406 3.406 3.671 -0.265 RESID 68 (A): CA 55.643 55.643 54.973 0.670 RESID 68 (A): CB 19.395 19.395 18.321 1.074 RESID 68 (A): H 8.201 8.201 7.692 0.509 RESID 69 (V): N 118.977 118.977 119.520 -0.543 RESID 69 (V): HA 3.221 3.221 3.553 -0.332 RESID 69 (V): CA 67.039 67.039 67.263 -0.224 RESID 69 (V): CB 31.896 31.896 31.682 0.214 RESID 69 (V): H 8.235 8.235 7.996 0.239 RESID 70 (D): N 116.894 116.894 118.368 -1.474 RESID 70 (D): HA 3.941 3.941 4.393 -0.452 RESID 70 (D): CA 57.576 57.576 56.527 1.049 RESID 70 (D): CB 39.037 39.037 40.262 -1.225 RESID 70 (D): H 8.152 8.152 8.257 -0.105 RESID 71 (N): N 110.936 110.936 116.996 -6.060 RESID 71 (N): HA 5.009 5.009 4.518 0.491 RESID 71 (N): CA 55.710 55.710 54.795 0.915 RESID 71 (N): CB 42.091 42.091 38.858 3.233 RESID 71 (N): H 7.562 7.562 7.784 -0.222 RESID 72 (L): N 116.460 116.460 118.576 -2.116 RESID 72 (L): HA 4.686 4.686 4.318 0.368 RESID 72 (L): CA 54.411 54.411 54.639 -0.228 RESID 72 (L): CB 42.477 42.477 40.771 1.706 RESID 72 (L): H 8.406 8.406 8.301 0.105 RESID 73 (N): N 118.618 118.618 119.193 -0.575 RESID 73 (N): HA 4.419 4.419 4.582 -0.163 RESID 73 (N): CA 56.716 56.716 54.514 2.203 RESID 73 (N): CB 39.452 39.452 38.287 1.165 RESID 73 (N): H 6.956 6.956 7.696 -0.740 RESID 74 (G): N 116.095 116.095 115.323 0.772 RESID 74 (G): CA 45.912 45.912 45.386 0.526 RESID 74 (G): H 9.379 9.379 8.344 1.035 RESID 75 (F): N 123.354 123.354 122.315 1.039 RESID 75 (F): HA 4.311 4.311 4.422 -0.111 RESID 75 (F): CA 58.979 58.979 57.897 1.082 RESID 75 (F): CB 41.709 41.709 40.249 1.460 RESID 75 (F): H 8.211 8.211 7.324 0.887 RESID 76 (K): N 127.267 127.267 126.646 0.621 RESID 76 (K): HA 4.598 4.598 4.458 0.140 RESID 76 (K): CA 56.529 56.529 55.831 0.697 RESID 76 (K): CB 33.073 33.073 32.925 0.148 RESID 76 (K): H 7.648 7.648 7.775 -0.127 RESID 77 (I): N 121.576 121.576 124.399 -2.823 RESID 77 (I): HA 4.406 4.406 4.078 0.328 RESID 77 (I): CA 60.214 60.214 61.202 -0.988 RESID 77 (I): CB 40.048 40.048 39.795 0.253 RESID 77 (I): H 8.100 8.100 8.659 -0.559 RESID 78 (G): CA 47.118 47.118 45.147 1.971 RESID 79 (G): CA 45.171 45.171 44.809 0.362 RESID 80 (R): N 119.377 119.377 120.785 -1.408 RESID 80 (R): HA 4.650 4.650 4.588 0.062 RESID 80 (R): CA 54.849 54.849 54.091 0.758 RESID 80 (R): CB 33.411 33.411 32.450 0.961 RESID 80 (R): H 7.379 7.379 7.380 -0.001 RESID 81 (A): N 126.782 126.782 127.425 -0.643 RESID 81 (A): HA 4.137 4.137 4.699 -0.562 RESID 81 (A): CA 51.454 51.454 51.488 -0.034 RESID 81 (A): CB 19.131 19.131 19.465 -0.334 RESID 81 (A): H 8.734 8.734 8.440 0.294 RESID 82 (L): N 125.769 125.769 125.161 0.608 RESID 82 (L): HA 4.390 4.390 4.295 0.095 RESID 82 (L): CA 56.196 56.196 55.627 0.569 RESID 82 (L): CB 43.362 43.362 43.665 -0.303 RESID 82 (L): H 8.736 8.736 8.426 0.310 RESID 83 (K): N 123.851 123.851 124.592 -0.741 RESID 83 (K): HA 5.005 5.005 4.696 0.309 RESID 83 (K): CA 54.790 54.790 55.111 -0.321 RESID 83 (K): CB 34.212 34.212 33.586 0.626 RESID 83 (K): H 7.838 7.838 8.112 -0.274 RESID 84 (I): N 125.629 125.629 126.537 -0.908 RESID 84 (I): HA 5.576 5.576 5.096 0.480 RESID 84 (I): CA 58.513 58.513 59.118 -0.605 RESID 84 (I): CB 40.310 40.310 38.220 2.090 RESID 84 (I): H 8.727 8.727 8.522 0.205 RESID 85 (D): N 124.427 124.427 126.354 -1.927 RESID 85 (D): HA 5.094 5.094 4.972 0.122 RESID 85 (D): CA 52.697 52.697 52.950 -0.253 RESID 85 (D): CB 45.574 45.574 44.377 1.196 RESID 85 (D): H 8.960 8.960 8.490 0.470 RESID 86 (H): N 121.356 121.356 122.118 -0.762 RESID 86 (H): HA 4.635 4.635 4.752 -0.117 RESID 86 (H): CA 58.158 58.158 56.416 1.742 RESID 86 (H): CB 31.368 31.368 31.005 0.363 RESID 86 (H): H 8.783 8.783 8.675 0.108 RESID 87 (T): N 114.331 114.331 116.028 -1.697 RESID 87 (T): HA 4.691 4.691 4.583 0.108 RESID 87 (T): CA 60.890 60.890 61.417 -0.527 RESID 87 (T): CB 70.215 70.215 70.276 -0.061 RESID 87 (T): H 8.032 8.032 8.417 -0.385 RESID 88 (F): N 118.673 118.673 114.974 3.699 RESID 88 (F): HA 4.305 4.305 4.627 -0.322 RESID 88 (F): CA 58.926 58.926 57.117 1.809 RESID 88 (F): CB 39.673 39.673 38.944 0.730 RESID 88 (F): H 8.233 8.233 7.683 0.550 RESID 89 (Y): N 124.182 124.182 120.020 4.162 RESID 89 (Y): HA 4.193 4.193 4.325 -0.132 RESID 89 (Y): CA 58.510 58.510 55.944 2.566 RESID 89 (Y): CB 39.993 39.993 38.413 1.579 RESID 89 (Y): H 8.246 8.246 6.862 1.384 RESID 90 (R): N 125.111 125.111 122.565 2.546 RESID 90 (R): HA 4.219 4.219 4.407 -0.188 RESID 90 (R): CA 52.511 52.511 53.393 -0.882 RESID 90 (R): CB 31.298 31.298 31.257 0.041 RESID 90 (R): H 7.223 7.223 8.338 -1.115 RESID 91 (P): HA 4.028 4.028 4.432 -0.404 RESID 91 (P): CA 62.759 62.759 62.453 0.306 RESID 91 (P): CB 32.074 32.074 32.409 -0.335 RESID 94 (S): HA 4.466 4.466 4.606 -0.140 RESID 94 (S): CA 58.273 58.273 57.931 0.342 RESID 94 (S): CB 63.656 63.656 64.274 -0.618 RESID 95 (L): HA 4.369 4.369 4.582 -0.213 RESID 95 (L): CA 55.482 55.482 55.063 0.419 RESID 95 (L): CB 42.350 42.350 41.557 0.793 RESID 97 (K): HA 4.197 4.197 4.169 0.028 RESID 97 (K): CA 56.923 56.923 58.647 -1.724 RESID 97 (K): CB 32.936 32.936 31.885 1.051 RESID 98 (Y): N 120.486 120.486 121.023 -0.537 RESID 98 (Y): HA 4.477 4.477 4.238 0.239 RESID 98 (Y): CA 58.249 58.249 59.407 -1.157 RESID 98 (Y): CB 38.659 38.659 38.007 0.652 RESID 98 (Y): H 7.979 7.979 8.378 -0.399 RESID 99 (Y): N 120.784 120.784 121.473 -0.689 RESID 99 (Y): HA 4.455 4.455 3.953 0.502 RESID 99 (Y): CA 58.281 58.281 61.597 -3.316 RESID 99 (Y): CB 38.902 38.902 38.444 0.458 RESID 99 (Y): H 7.918 7.918 8.024 -0.106 RESID 100 (E): N 122.033 122.033 118.883 3.150 RESID 100 (E): HA 4.171 4.171 3.938 0.233 RESID 100 (E): CA 56.766 56.766 58.132 -1.366 RESID 100 (E): H 8.055 8.055 7.974 0.081 RESID 101 (A): N 124.629 124.629 120.415 4.214 RESID 101 (A): HA 4.283 4.283 4.069 0.214 RESID 101 (A): CA 52.795 52.795 52.090 0.705 RESID 101 (A): CB 19.150 19.150 18.695 0.455 RESID 101 (A): H 8.040 8.040 7.237 0.803 RESID 102 (V): N 119.031 119.031 119.353 -0.322 RESID 102 (V): HA 4.039 4.039 3.633 0.406 RESID 102 (V): CA 62.675 62.675 63.436 -0.761 RESID 102 (V): CB 32.610 32.610 31.904 0.706 RESID 102 (V): H 7.960 7.960 7.031 0.929 RESID 103 (K): N 124.562 124.562 123.546 1.016 RESID 103 (K): HA 4.258 4.258 4.005 0.253 RESID 103 (K): CA 56.797 56.797 56.540 0.257 RESID 103 (K): CB 33.012 33.012 33.433 -0.421 RESID 103 (K): H 8.207 8.207 8.162 0.045 RESID 104 (E): N 121.722 121.722 122.726 -1.004 RESID 104 (E): HA 4.263 4.263 4.155 0.108 RESID 104 (E): CA 57.034 57.034 56.953 0.081 RESID 104 (E): CB 30.351 30.351 28.155 2.196 RESID 104 (E): H 8.325 8.325 8.719 -0.394 RESID 105 (E): N 121.479 121.479 121.637 -0.158 RESID 105 (E): HA 4.264 4.264 4.110 0.154 RESID 105 (E): CA 56.802 56.802 58.653 -1.851 RESID 105 (E): CB 30.351 30.351 29.963 0.388 RESID 105 (E): H 8.288 8.288 8.341 -0.053 RESID 106 (L): N 122.549 122.549 118.240 4.309 RESID 106 (L): HA 4.316 4.316 4.471 -0.155 RESID 106 (L): CA 55.545 55.545 55.330 0.215 RESID 106 (L): CB 42.538 42.538 42.617 -0.079 RESID 106 (L): H 8.154 8.154 7.584 0.570 RESID 107 (D): N 120.656 120.656 117.850 2.806 RESID 107 (D): HA 4.587 4.587 4.266 0.321 RESID 107 (D): CA 54.715 54.715 54.878 -0.163 RESID 107 (D): CB 41.125 41.125 39.981 1.144 RESID 107 (D): H 8.273 8.273 8.245 0.028 RESID 108 (R): N 120.710 120.710 115.240 5.470 RESID 108 (R): HA 4.272 4.272 3.857 0.415 RESID 108 (R): CA 56.778 56.778 56.734 0.044 RESID 108 (R): CB 30.835 30.835 28.249 2.586 RESID 108 (R): H 8.041 8.041 8.595 -0.554 RESID 109 (D): N 120.647 120.647 116.720 3.927 RESID 109 (D): CA 54.862 54.862 55.382 -0.520 RESID 109 (D): H 8.331 8.331 7.924 0.407 RESID 110 (I): N 120.220 120.220 114.353 5.867 RESID 110 (I): HA 4.140 4.140 3.648 0.492 RESID 110 (I): CA 61.760 61.760 61.477 0.283 RESID 110 (I): CB 38.643 38.643 35.176 3.467 RESID 110 (I): H 7.910 7.910 8.322 -0.412 RESID 111 (V): N 122.698 122.698 115.985 6.713 RESID 111 (V): HA 4.095 4.095 3.618 0.477 RESID 111 (V): CA 62.982 62.982 63.255 -0.274 RESID 111 (V): CB 32.438 32.438 29.698 2.740 RESID 111 (V): H 8.018 8.018 8.482 -0.464 RESID 112 (S): HA 4.439 4.439 4.165 0.274 RESID 112 (S): CA 58.581 58.581 61.183 -2.602 RESID 112 (S): CB 63.717 63.717 63.409 0.308 RESID 114 (N): HA 4.690 4.690 4.395 0.295 RESID 114 (N): CA 53.462 53.462 54.654 -1.192 RESID 114 (N): CB 39.073 39.073 37.324 1.750 RESID 115 (N): HA 4.690 4.690 4.734 -0.044 RESID 115 (N): CA 53.476 53.476 52.632 0.844 RESID 115 (N): CB 39.073 39.073 37.636 1.437 RESID 116 (A): N 123.691 123.691 126.187 -2.496 RESID 116 (A): HA 4.355 4.355 4.088 0.267 RESID 116 (A): CA 52.748 52.748 52.838 -0.090 RESID 116 (A): CB 19.559 19.559 18.674 0.885 RESID 116 (A): H 8.144 8.144 8.124 0.020 RESID 117 (E): N 120.174 120.174 119.748 0.426 RESID 117 (E): HA 4.284 4.284 4.285 -0.001 RESID 117 (E): CA 56.731 56.731 55.562 1.169 RESID 117 (E): CB 29.944 29.944 30.371 -0.427 RESID 117 (E): H 8.234 8.234 8.324 -0.090 N HA C CA CB H RESID 3 (M): 1.146 0.036 ----- 0.172 0.936 0.507 RESID 4 (G): -2.750 ----- ----- 0.156 ----- -0.485 RESID 5 (N): 5.791 0.032 ----- 0.502 -0.819 0.321 RESID 7 (Y): -2.314 0.136 ----- -0.713 -1.286 -0.456 RESID 8 (K): -1.165 -0.191 ----- 1.024 0.563 -0.585 RESID 9 (D): -0.154 0.100 ----- 0.037 2.634 -0.529 RESID 10 (N): 0.004 0.135 ----- 0.873 -0.291 -0.370 RESID 11 (A): -0.952 0.301 ----- 0.808 ----- 0.200 RESID 12 (Y): -6.104 -0.068 ----- 0.858 -0.686 0.247 RESID 13 (I): -5.171 0.006 ----- 0.557 -1.347 0.831 RESID 14 (Y): -2.160 -0.324 ----- 0.594 0.190 -0.228 RESID 15 (I): -0.259 -0.104 ----- -0.196 0.693 0.741 RESID 16 (G): 0.751 ----- ----- 0.237 ----- 1.622 RESID 17 (N): -0.943 0.093 ----- -0.444 0.523 -0.198 RESID 18 (L): 1.959 -0.570 ----- 0.665 -0.622 0.379 RESID 19 (N): 4.002 -0.178 ----- 0.744 -0.704 0.175 RESID 20 (R): 3.683 -0.081 ----- 0.048 -0.678 0.298 RESID 21 (E): 0.182 0.136 ----- 0.186 ----- 0.590 RESID 22 (L): -2.511 0.410 ----- -0.228 0.170 0.063 RESID 23 (T): -6.093 -0.072 ----- -0.087 1.414 1.417 RESID 24 (E): -0.785 -0.448 ----- 2.083 ----- 1.465 RESID 25 (G): -2.268 ----- ----- -0.150 ----- 0.568 RESID 26 (D): 0.350 0.072 ----- 0.847 0.912 -0.488 RESID 27 (I): -2.072 -0.238 ----- -0.102 -0.284 -0.083 RESID 28 (L): -0.690 -0.153 ----- 0.493 0.832 0.094 RESID 29 (T): 4.048 0.059 ----- 0.443 0.609 0.188 RESID 30 (V): -3.422 0.113 ----- -0.667 1.092 -0.529 RESID 31 (F): -3.226 -0.892 ----- 2.400 -2.002 0.371 RESID 32 (S): 2.024 1.471 ----- -1.552 1.027 -0.533 RESID 33 (E): 0.799 -1.715 ----- 1.156 ----- -1.162 RESID 34 (Y): -11.405 0.435 ----- 0.468 2.273 -1.293 RESID 35 (G): -3.081 ----- ----- 0.184 ----- -0.223 RESID 36 (V): -1.511 0.444 ----- -0.354 0.704 0.965 RESID 37 (P): ----- 0.057 ----- -0.182 -0.975 ----- RESID 38 (V): 4.268 0.137 ----- -0.890 0.768 0.967 RESID 39 (D): -1.184 0.075 ----- 0.622 -0.626 -0.320 RESID 40 (V): 0.340 0.361 ----- -0.245 0.452 -0.439 RESID 41 (I): -0.676 -0.065 ----- -0.253 1.125 -0.369 RESID 42 (L): 1.298 -0.304 ----- 0.031 0.097 0.287 RESID 43 (S): 1.973 -0.458 ----- -0.169 -1.191 -0.467 RESID 44 (R): 4.003 0.168 ----- -0.707 -0.261 -0.209 RESID 45 (D): 0.295 -0.258 ----- 1.513 1.585 -0.202 RESID 46 (E): 2.122 0.099 ----- 0.468 0.143 0.424 RESID 47 (N): 0.748 0.280 ----- -0.280 0.903 -0.126 RESID 48 (T): -2.177 0.087 ----- -0.037 0.957 0.763 RESID 49 (G): 1.105 ----- ----- 0.238 ----- 0.520 RESID 50 (E): -0.185 0.295 ----- -1.858 2.684 -0.986 RESID 51 (S): 0.486 0.116 ----- -0.345 0.372 0.682 RESID 52 (Q): 1.519 -0.186 ----- -0.823 0.215 0.437 RESID 53 (G): -0.416 ----- ----- 1.453 ----- 0.695 RESID 54 (F): -6.045 0.338 ----- -0.492 -0.988 -0.312 RESID 55 (A): -0.070 0.036 ----- -1.905 2.433 0.934 RESID 56 (Y): -3.133 0.067 ----- -0.179 0.389 -0.662 RESID 57 (L): 5.425 -0.321 ----- 0.958 ----- -0.094 RESID 58 (K): 5.618 0.195 ----- -0.435 1.802 -0.025 RESID 59 (Y): 0.418 0.536 ----- 0.420 ----- 0.991 RESID 60 (E): -1.596 -0.118 ----- 0.668 0.986 0.222 RESID 61 (D): -0.527 -0.024 ----- -1.479 0.809 -0.068 RESID 62 (Q): 4.461 0.138 ----- 0.141 -0.367 0.270 RESID 63 (R): 2.002 -0.623 ----- 0.451 ----- 0.638 RESID 64 (S): -0.899 -0.707 ----- 2.160 ----- -0.224 RESID 65 (T): -4.338 -0.040 ----- 0.802 0.309 0.105 RESID 66 (I): 0.960 -0.128 ----- -0.400 1.118 -0.783 RESID 67 (L): -6.978 -0.255 ----- -0.557 0.333 -0.675 RESID 68 (A): 0.127 -0.265 ----- 0.670 1.074 0.509 RESID 69 (V): -0.543 -0.332 ----- -0.224 0.214 0.239 RESID 70 (D): -1.474 -0.452 ----- 1.049 -1.225 -0.105 RESID 71 (N): -6.060 0.491 ----- 0.915 3.233 -0.222 RESID 72 (L): -2.116 0.368 ----- -0.228 1.706 0.105 RESID 73 (N): -0.575 -0.163 ----- 2.203 1.165 -0.740 RESID 74 (G): 0.772 ----- ----- 0.526 ----- 1.035 RESID 75 (F): 1.039 -0.111 ----- 1.082 1.460 0.887 RESID 76 (K): 0.621 0.140 ----- 0.697 0.148 -0.127 RESID 77 (I): -2.823 0.328 ----- -0.988 0.253 -0.559 RESID 78 (G): ----- ----- ----- 1.971 ----- ----- RESID 79 (G): ----- ----- ----- 0.362 ----- ----- RESID 80 (R): -1.408 0.062 ----- 0.758 0.961 -0.001 RESID 81 (A): -0.643 -0.562 ----- -0.034 -0.334 0.294 RESID 82 (L): 0.608 0.095 ----- 0.569 -0.303 0.310 RESID 83 (K): -0.741 0.309 ----- -0.321 0.626 -0.274 RESID 84 (I): -0.908 0.480 ----- -0.605 2.090 0.205 RESID 85 (D): -1.927 0.122 ----- -0.253 1.196 0.470 RESID 86 (H): -0.762 -0.117 ----- 1.742 0.363 0.108 RESID 87 (T): -1.697 0.108 ----- -0.527 -0.061 -0.385 RESID 88 (F): 3.699 -0.322 ----- 1.809 0.730 0.550 RESID 89 (Y): 4.162 -0.132 ----- 2.566 1.579 1.384 RESID 90 (R): 2.546 -0.188 ----- -0.882 0.041 -1.115 RESID 91 (P): ----- -0.404 ----- 0.306 -0.335 ----- RESID 94 (S): ----- -0.140 ----- 0.342 -0.618 ----- RESID 95 (L): ----- -0.213 ----- 0.419 0.793 ----- RESID 97 (K): ----- 0.028 ----- -1.724 1.051 ----- RESID 98 (Y): -0.537 0.239 ----- -1.157 0.652 -0.399 RESID 99 (Y): -0.689 0.502 ----- -3.316 0.458 -0.106 RESID 100 (E): 3.150 0.233 ----- -1.366 ----- 0.081 RESID 101 (A): 4.214 0.214 ----- 0.705 0.455 0.803 RESID 102 (V): -0.322 0.406 ----- -0.761 0.706 0.929 RESID 103 (K): 1.016 0.253 ----- 0.257 -0.421 0.045 RESID 104 (E): -1.004 0.108 ----- 0.081 2.196 -0.394 RESID 105 (E): -0.158 0.154 ----- -1.851 0.388 -0.053 RESID 106 (L): 4.309 -0.155 ----- 0.215 -0.079 0.570 RESID 107 (D): 2.806 0.321 ----- -0.163 1.144 0.028 RESID 108 (R): 5.470 0.415 ----- 0.044 2.586 -0.554 RESID 109 (D): 3.927 ----- ----- -0.520 ----- 0.407 RESID 110 (I): 5.867 0.492 ----- 0.283 3.467 -0.412 RESID 111 (V): 6.713 0.477 ----- -0.274 2.740 -0.464 RESID 112 (S): ----- 0.274 ----- -2.602 0.308 ----- RESID 114 (N): ----- 0.295 ----- -1.192 1.750 ----- RESID 115 (N): ----- -0.044 ----- 0.844 1.437 ----- RESID 116 (A): -2.496 0.267 ----- -0.090 0.885 0.020 RESID 117 (E): 0.426 -0.001 ----- 1.169 -0.427 -0.090 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 100 Average Difference: 0.009 +/- 3.087 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 117 Average Difference: -0.059 +/- 0.384 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: 1.000 ppm Count: 111 Average Difference: -0.122 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 92 Average Difference: -0.587 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 100 Average Difference: -0.088 +/- 0.588 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.274 0.061 RESID 2 (A): CA 53.634 53.634 53.956 -0.322 RESID 2 (A): CB 19.441 19.441 17.020 2.421 RESID 3 (M): N 120.791 120.791 117.559 3.232 RESID 3 (M): HA 4.499 4.499 4.824 -0.325 RESID 3 (M): CA 55.772 55.772 54.958 0.814 RESID 3 (M): CB 32.968 32.968 34.193 -1.225 RESID 3 (M): H 8.636 8.636 7.843 0.793 RESID 4 (G): N 109.879 109.879 109.352 0.527 RESID 4 (G): CA 45.531 45.531 45.363 0.168 RESID 4 (G): H 8.391 8.391 8.147 0.244 RESID 5 (N): N 124.309 124.309 120.633 3.676 RESID 5 (N): HA 4.661 4.661 4.462 0.199 RESID 5 (N): CA 53.419 53.419 52.710 0.709 RESID 5 (N): CB 39.059 39.059 37.542 1.517 RESID 5 (N): H 7.954 7.954 8.341 -0.387 RESID 7 (Y): N 120.088 120.088 122.113 -2.025 RESID 7 (Y): HA 4.463 4.463 4.671 -0.208 RESID 7 (Y): CA 58.098 58.098 58.307 -0.209 RESID 7 (Y): CB 38.252 38.252 39.168 -0.916 RESID 7 (Y): H 8.013 8.013 8.456 -0.443 RESID 8 (K): N 121.766 121.766 121.060 0.706 RESID 8 (K): HA 4.174 4.174 4.210 -0.036 RESID 8 (K): CA 56.835 56.835 56.766 0.069 RESID 8 (K): CB 32.997 32.997 32.629 0.368 RESID 8 (K): H 7.845 7.845 7.782 0.063 RESID 9 (D): N 119.739 119.739 116.186 3.553 RESID 9 (D): HA 4.477 4.477 4.418 0.059 RESID 9 (D): CA 54.660 54.660 54.944 -0.284 RESID 9 (D): CB 41.100 41.100 39.658 1.442 RESID 9 (D): H 8.043 8.043 8.370 -0.327 RESID 10 (N): N 119.260 119.260 115.987 3.273 RESID 10 (N): HA 4.875 4.875 4.462 0.413 RESID 10 (N): CA 53.255 53.255 52.234 1.021 RESID 10 (N): CB 39.105 39.105 38.549 0.556 RESID 10 (N): H 8.174 8.174 8.010 0.164 RESID 11 (A): N 122.869 122.869 122.828 0.041 RESID 11 (A): HA 4.544 4.544 4.314 0.230 RESID 11 (A): CA 52.866 52.866 52.783 0.083 RESID 11 (A): H 8.299 8.299 7.650 0.649 RESID 12 (Y): N 117.351 117.351 119.474 -2.123 RESID 12 (Y): HA 5.220 5.220 5.050 0.170 RESID 12 (Y): CA 57.621 57.621 56.509 1.112 RESID 12 (Y): CB 41.631 41.631 42.301 -0.670 RESID 12 (Y): H 8.340 8.340 7.938 0.402 RESID 13 (I): N 112.184 112.184 116.660 -4.476 RESID 13 (I): HA 5.052 5.052 5.015 0.037 RESID 13 (I): CA 59.995 59.995 59.461 0.534 RESID 13 (I): CB 40.418 40.418 40.835 -0.417 RESID 13 (I): H 9.216 9.216 8.386 0.830 RESID 14 (Y): N 123.504 123.504 126.862 -3.358 RESID 14 (Y): HA 4.690 4.690 4.865 -0.175 RESID 14 (Y): CA 56.688 56.688 58.358 -1.669 RESID 14 (Y): CB 40.564 40.564 39.392 1.173 RESID 14 (Y): H 9.086 9.086 8.855 0.231 RESID 15 (I): N 127.611 127.611 129.708 -2.097 RESID 15 (I): HA 4.288 4.288 4.888 -0.600 RESID 15 (I): CA 59.654 59.654 59.987 -0.333 RESID 15 (I): CB 40.260 40.260 37.868 2.392 RESID 15 (I): H 8.448 8.448 7.414 1.034 RESID 16 (G): N 112.660 112.660 112.001 0.659 RESID 16 (G): CA 43.240 43.240 43.108 0.133 RESID 16 (G): H 9.438 9.438 8.044 1.394 RESID 17 (N): N 114.980 114.980 115.238 -0.258 RESID 17 (N): HA 4.439 4.439 4.316 0.123 RESID 17 (N): CA 53.251 53.251 54.061 -0.810 RESID 17 (N): CB 38.259 38.259 37.194 1.065 RESID 17 (N): H 8.497 8.497 8.841 -0.344 RESID 18 (L): N 115.182 115.182 120.881 -5.699 RESID 18 (L): HA 4.068 4.068 4.457 -0.389 RESID 18 (L): CA 54.073 54.073 54.847 -0.774 RESID 18 (L): CB 42.912 42.912 43.597 -0.685 RESID 18 (L): H 7.859 7.859 7.632 0.227 RESID 19 (N): N 122.392 122.392 124.741 -2.349 RESID 19 (N): HA 4.464 4.464 4.657 -0.194 RESID 19 (N): CA 54.087 54.087 53.379 0.708 RESID 19 (N): CB 38.703 38.703 38.912 -0.209 RESID 19 (N): H 8.727 8.727 8.871 -0.144 RESID 20 (R): N 126.283 126.283 125.230 1.053 RESID 20 (R): HA 3.937 3.937 4.012 -0.075 RESID 20 (R): CA 58.719 58.719 58.580 0.139 RESID 20 (R): CB 29.719 29.719 29.820 -0.101 RESID 20 (R): H 8.940 8.940 8.620 0.320 RESID 21 (E): N 117.166 117.166 118.523 -1.357 RESID 21 (E): HA 4.321 4.321 4.145 0.176 RESID 21 (E): CA 56.778 56.778 57.447 -0.669 RESID 21 (E): H 8.867 8.867 8.164 0.703 RESID 22 (L): N 119.643 119.643 120.021 -0.378 RESID 22 (L): HA 4.540 4.540 4.576 -0.036 RESID 22 (L): CA 55.505 55.505 55.217 0.288 RESID 22 (L): CB 42.251 42.251 42.183 0.068 RESID 22 (L): H 7.324 7.324 7.463 -0.139 RESID 23 (T): N 114.564 114.564 117.429 -2.865 RESID 23 (T): HA 4.483 4.483 4.506 -0.023 RESID 23 (T): CA 60.155 60.155 59.794 0.361 RESID 23 (T): CB 73.000 73.000 71.016 1.984 RESID 23 (T): H 9.483 9.483 8.215 1.268 RESID 24 (E): N 120.458 120.458 120.358 0.100 RESID 24 (E): HA 3.604 3.604 4.094 -0.490 RESID 24 (E): CA 62.158 62.158 60.827 1.331 RESID 24 (E): H 10.410 10.410 8.866 1.544 RESID 25 (G): N 105.261 105.261 107.944 -2.683 RESID 25 (G): CA 47.219 47.219 47.497 -0.278 RESID 25 (G): H 8.402 8.402 8.534 -0.132 RESID 26 (D): N 122.820 122.820 122.822 -0.002 RESID 26 (D): HA 4.515 4.515 4.436 0.079 RESID 26 (D): CA 58.005 58.005 57.188 0.818 RESID 26 (D): CB 41.261 41.261 40.442 0.819 RESID 26 (D): H 7.539 7.539 8.328 -0.789 RESID 27 (I): N 118.686 118.686 120.474 -1.788 RESID 27 (I): HA 3.609 3.609 3.828 -0.219 RESID 27 (I): CA 65.348 65.348 65.331 0.017 RESID 27 (I): CB 37.789 37.789 38.015 -0.226 RESID 27 (I): H 7.832 7.832 7.897 -0.065 RESID 28 (L): N 119.737 119.737 120.803 -1.066 RESID 28 (L): HA 3.790 3.790 3.922 -0.132 RESID 28 (L): CA 59.040 59.040 58.627 0.413 RESID 28 (L): CB 42.520 42.520 41.590 0.930 RESID 28 (L): H 8.731 8.731 8.281 0.450 RESID 29 (T): N 119.509 119.509 114.667 4.842 RESID 29 (T): HA 4.045 4.045 4.035 0.010 RESID 29 (T): CA 67.196 67.196 66.058 1.138 RESID 29 (T): CB 69.194 69.194 68.266 0.928 RESID 29 (T): H 8.251 8.251 8.068 0.183 RESID 30 (V): N 117.974 117.974 121.364 -3.390 RESID 30 (V): HA 3.869 3.869 3.683 0.186 RESID 30 (V): CA 65.727 65.727 66.416 -0.689 RESID 30 (V): CB 32.912 32.912 31.950 0.963 RESID 30 (V): H 7.627 7.627 7.961 -0.334 RESID 31 (F): N 113.937 113.937 117.039 -3.102 RESID 31 (F): HA 3.908 3.908 4.634 -0.726 RESID 31 (F): CA 62.044 62.044 59.942 2.102 RESID 31 (F): CB 37.217 37.217 39.176 -1.959 RESID 31 (F): H 8.903 8.903 8.402 0.501 RESID 32 (S): N 118.854 118.854 116.882 1.972 RESID 32 (S): HA 5.405 5.405 3.873 1.532 RESID 32 (S): CA 61.282 61.282 63.055 -1.773 RESID 32 (S): CB 64.055 64.055 63.019 1.036 RESID 32 (S): H 8.024 8.024 8.559 -0.535 RESID 33 (E): N 121.203 121.203 120.325 0.878 RESID 33 (E): HA 2.246 2.246 3.957 -1.711 RESID 33 (E): CA 59.596 59.596 58.173 1.423 RESID 33 (E): H 6.935 6.935 8.228 -1.293 RESID 34 (Y): N 108.039 108.039 119.013 -10.974 RESID 34 (Y): HA 4.953 4.953 4.481 0.472 RESID 34 (Y): CA 57.226 57.226 57.029 0.197 RESID 34 (Y): CB 38.821 38.821 36.875 1.946 RESID 34 (Y): H 6.254 6.254 7.438 -1.184 RESID 35 (G): N 103.601 103.601 107.129 -3.528 RESID 35 (G): CA 44.594 44.594 44.455 0.139 RESID 35 (G): H 7.247 7.247 7.190 0.057 RESID 36 (V): N 120.482 120.482 122.061 -1.579 RESID 36 (V): HA 4.537 4.537 4.006 0.531 RESID 36 (V): CA 59.942 59.942 61.072 -1.130 RESID 36 (V): CB 33.989 33.989 33.066 0.923 RESID 36 (V): H 8.549 8.549 7.387 1.162 RESID 37 (P): HA 4.543 4.543 4.682 -0.139 RESID 37 (P): CA 62.043 62.043 62.809 -0.766 RESID 37 (P): CB 31.531 31.531 32.146 -0.615 RESID 38 (V): N 118.566 118.566 116.111 2.455 RESID 38 (V): HA 4.439 4.439 4.305 0.134 RESID 38 (V): CA 61.064 61.064 62.709 -1.645 RESID 38 (V): CB 32.842 32.842 32.325 0.517 RESID 38 (V): H 9.099 9.099 8.297 0.802 RESID 39 (D): N 118.912 118.912 121.402 -2.490 RESID 39 (D): HA 4.920 4.920 4.951 -0.031 RESID 39 (D): CA 54.860 54.860 53.595 1.265 RESID 39 (D): CB 44.441 44.441 44.362 0.079 RESID 39 (D): H 7.300 7.300 7.746 -0.446 RESID 40 (V): N 123.365 123.365 122.154 1.211 RESID 40 (V): HA 4.759 4.759 4.722 0.037 RESID 40 (V): CA 61.259 61.259 61.108 0.151 RESID 40 (V): CB 34.464 34.464 34.000 0.464 RESID 40 (V): H 8.052 8.052 8.568 -0.516 RESID 41 (I): N 127.951 127.951 128.262 -0.311 RESID 41 (I): HA 4.361 4.361 4.281 0.080 RESID 41 (I): CA 60.204 60.204 60.573 -0.369 RESID 41 (I): CB 41.220 41.220 39.619 1.601 RESID 41 (I): H 9.031 9.031 9.223 -0.192 RESID 42 (L): N 130.034 130.034 130.061 -0.027 RESID 42 (L): HA 4.415 4.415 4.469 -0.054 RESID 42 (L): CA 53.832 53.832 53.247 0.585 RESID 42 (L): CB 44.353 44.353 41.604 2.749 RESID 42 (L): H 8.935 8.935 8.593 0.342 RESID 43 (S): N 121.977 121.977 119.857 2.120 RESID 43 (S): HA 4.092 4.092 4.349 -0.257 RESID 43 (S): CA 59.298 59.298 58.120 1.178 RESID 43 (S): CB 62.879 62.879 63.872 -0.993 RESID 43 (S): H 8.088 8.088 8.056 0.032 RESID 44 (R): N 125.852 125.852 120.826 5.026 RESID 44 (R): HA 4.906 4.906 4.570 0.336 RESID 44 (R): CA 54.363 54.363 55.114 -0.751 RESID 44 (R): CB 34.095 34.095 32.995 1.100 RESID 44 (R): H 8.081 8.081 8.293 -0.212 RESID 45 (D): N 123.150 123.150 124.101 -0.951 RESID 45 (D): HA 4.425 4.425 4.740 -0.315 RESID 45 (D): CA 54.728 54.728 53.088 1.640 RESID 45 (D): CB 43.318 43.318 42.629 0.689 RESID 45 (D): H 8.594 8.594 8.306 0.288 RESID 46 (E): N 127.786 127.786 126.096 1.690 RESID 46 (E): HA 4.048 4.048 4.039 0.009 RESID 46 (E): CA 59.018 59.018 58.380 0.638 RESID 46 (E): CB 29.870 29.870 29.172 0.698 RESID 46 (E): H 9.250 9.250 8.919 0.331 RESID 47 (N): N 116.105 116.105 118.593 -2.488 RESID 47 (N): HA 4.825 4.825 4.564 0.261 RESID 47 (N): CA 55.321 55.321 55.464 -0.143 RESID 47 (N): CB 39.927 39.927 38.938 0.989 RESID 47 (N): H 8.857 8.857 9.271 -0.414 RESID 48 (T): N 108.395 108.395 109.640 -1.245 RESID 48 (T): HA 4.461 4.461 4.497 -0.036 RESID 48 (T): CA 61.883 61.883 62.374 -0.491 RESID 48 (T): CB 71.194 71.194 70.816 0.379 RESID 48 (T): H 8.539 8.539 7.554 0.985 RESID 49 (G): N 110.910 110.910 112.784 -1.874 RESID 49 (G): CA 45.706 45.706 45.984 -0.279 RESID 49 (G): H 8.293 8.293 8.765 -0.472 RESID 50 (E): N 120.328 120.328 114.791 5.537 RESID 50 (E): HA 4.162 4.162 4.431 -0.269 RESID 50 (E): CA 56.540 56.540 55.335 1.205 RESID 50 (E): CB 30.948 30.948 31.848 -0.900 RESID 50 (E): H 7.854 7.854 8.171 -0.317 RESID 51 (S): N 117.235 117.235 116.949 0.286 RESID 51 (S): HA 4.391 4.391 4.421 -0.030 RESID 51 (S): CA 58.361 58.361 58.509 -0.148 RESID 51 (S): CB 64.438 64.438 65.273 -0.835 RESID 51 (S): H 8.950 8.950 8.304 0.646 RESID 52 (Q): N 122.996 122.996 124.806 -1.810 RESID 52 (Q): HA 4.516 4.516 4.153 0.363 RESID 52 (Q): CA 55.406 55.406 56.449 -1.043 RESID 52 (Q): CB 29.624 29.624 30.021 -0.397 RESID 52 (Q): H 8.929 8.929 8.397 0.532 RESID 53 (G): N 106.139 106.139 106.484 -0.345 RESID 53 (G): CA 46.434 46.434 45.212 1.222 RESID 53 (G): H 8.876 8.876 8.347 0.529 RESID 54 (F): N 112.294 112.294 114.994 -2.700 RESID 54 (F): HA 5.436 5.436 5.495 -0.059 RESID 54 (F): CA 55.464 55.464 54.838 0.626 RESID 54 (F): CB 41.207 41.207 40.806 0.401 RESID 54 (F): H 6.938 6.938 6.815 0.123 RESID 55 (A): N 121.935 121.935 120.082 1.853 RESID 55 (A): HA 5.051 5.051 4.057 0.994 RESID 55 (A): CA 49.517 49.517 51.246 -1.729 RESID 55 (A): CB 24.966 24.966 22.136 2.830 RESID 55 (A): H 9.098 9.098 7.661 1.437 RESID 56 (Y): N 114.799 114.799 116.884 -2.085 RESID 56 (Y): HA 5.652 5.652 5.293 0.359 RESID 56 (Y): CA 56.128 56.128 56.143 -0.015 RESID 56 (Y): CB 42.405 42.405 40.923 1.482 RESID 56 (Y): H 8.572 8.572 8.012 0.560 RESID 57 (L): N 123.129 123.129 118.897 4.232 RESID 57 (L): HA 5.100 5.100 5.540 -0.440 RESID 57 (L): CA 54.552 54.552 53.778 0.774 RESID 57 (L): H 8.600 8.600 8.756 -0.156 RESID 58 (K): N 126.556 126.556 118.307 8.249 RESID 58 (K): HA 4.553 4.553 4.787 -0.234 RESID 58 (K): CA 54.518 54.518 54.746 -0.228 RESID 58 (K): CB 36.254 36.254 35.791 0.463 RESID 58 (K): H 8.389 8.389 8.231 0.158 RESID 59 (Y): N 126.761 126.761 124.429 2.332 RESID 59 (Y): HA 5.061 5.061 4.656 0.405 RESID 59 (Y): CA 58.271 58.271 56.778 1.493 RESID 59 (Y): H 9.035 9.035 8.561 0.474 RESID 60 (E): N 120.097 120.097 119.243 0.854 RESID 60 (E): HA 3.890 3.890 3.812 0.078 RESID 60 (E): CA 59.244 59.244 57.888 1.356 RESID 60 (E): CB 31.145 31.145 29.592 1.553 RESID 60 (E): H 8.796 8.796 7.289 1.507 RESID 61 (D): N 117.697 117.697 118.231 -0.534 RESID 61 (D): HA 4.842 4.842 4.697 0.145 RESID 61 (D): CA 51.550 51.550 53.302 -1.752 RESID 61 (D): CB 43.258 43.258 41.251 2.007 RESID 61 (D): H 8.006 8.006 7.538 0.468 RESID 62 (Q): N 126.321 126.321 125.985 0.336 RESID 62 (Q): HA 4.223 4.223 4.104 0.119 RESID 62 (Q): CA 58.637 58.637 59.230 -0.592 RESID 62 (Q): CB 27.994 27.994 29.090 -1.095 RESID 62 (Q): H 9.053 9.053 8.931 0.122 RESID 63 (R): N 121.086 121.086 119.234 1.852 RESID 63 (R): HA 3.654 3.654 4.117 -0.463 RESID 63 (R): CA 58.971 58.971 59.266 -0.295 RESID 63 (R): H 8.960 8.960 8.610 0.350 RESID 64 (S): N 114.891 114.891 114.954 -0.063 RESID 64 (S): HA 3.704 3.704 4.307 -0.603 RESID 64 (S): CA 63.589 63.589 61.362 2.227 RESID 64 (S): H 8.143 8.143 7.878 0.265 RESID 65 (T): N 111.019 111.019 114.601 -3.582 RESID 65 (T): HA 3.765 3.765 4.240 -0.475 RESID 65 (T): CA 66.198 66.198 65.317 0.881 RESID 65 (T): CB 68.461 68.461 68.954 -0.493 RESID 65 (T): H 7.633 7.633 8.010 -0.377 RESID 66 (I): N 123.242 123.242 122.293 0.949 RESID 66 (I): HA 3.673 3.673 3.848 -0.175 RESID 66 (I): CA 64.506 64.506 65.056 -0.550 RESID 66 (I): CB 38.668 38.668 37.696 0.972 RESID 66 (I): H 6.648 6.648 7.916 -1.268 RESID 67 (L): N 113.375 113.375 120.194 -6.819 RESID 67 (L): HA 3.627 3.627 3.874 -0.247 RESID 67 (L): CA 57.678 57.678 58.222 -0.544 RESID 67 (L): CB 41.866 41.866 41.539 0.327 RESID 67 (L): H 6.899 6.899 7.596 -0.697 RESID 68 (A): N 120.327 120.327 120.174 0.153 RESID 68 (A): HA 3.406 3.406 3.621 -0.215 RESID 68 (A): CA 55.643 55.643 54.823 0.820 RESID 68 (A): CB 19.395 19.395 18.435 0.960 RESID 68 (A): H 8.201 8.201 7.706 0.495 RESID 69 (V): N 118.977 118.977 116.851 2.126 RESID 69 (V): HA 3.221 3.221 3.762 -0.541 RESID 69 (V): CA 67.039 67.039 65.821 1.218 RESID 69 (V): CB 31.896 31.896 31.602 0.294 RESID 69 (V): H 8.235 8.235 7.840 0.395 RESID 70 (D): N 116.894 116.894 118.268 -1.374 RESID 70 (D): HA 3.941 3.941 4.699 -0.758 RESID 70 (D): CA 57.576 57.576 55.669 1.907 RESID 70 (D): CB 39.037 39.037 41.491 -2.454 RESID 70 (D): H 8.152 8.152 8.274 -0.122 RESID 71 (N): N 110.936 110.936 116.945 -6.009 RESID 71 (N): HA 5.009 5.009 4.616 0.393 RESID 71 (N): CA 55.710 55.710 54.330 1.380 RESID 71 (N): CB 42.091 42.091 39.668 2.423 RESID 71 (N): H 7.562 7.562 7.894 -0.332 RESID 72 (L): N 116.460 116.460 121.280 -4.820 RESID 72 (L): HA 4.686 4.686 4.236 0.450 RESID 72 (L): CA 54.411 54.411 54.349 0.062 RESID 72 (L): CB 42.477 42.477 41.615 0.862 RESID 72 (L): H 8.406 8.406 7.561 0.845 RESID 73 (N): N 118.618 118.618 118.570 0.048 RESID 73 (N): HA 4.419 4.419 4.706 -0.287 RESID 73 (N): CA 56.716 56.716 53.589 3.127 RESID 73 (N): CB 39.452 39.452 38.255 1.198 RESID 73 (N): H 6.956 6.956 7.463 -0.507 RESID 74 (G): N 116.095 116.095 114.153 1.942 RESID 74 (G): CA 45.912 45.912 45.672 0.240 RESID 74 (G): H 9.379 9.379 8.367 1.012 RESID 75 (F): N 123.354 123.354 120.978 2.376 RESID 75 (F): HA 4.311 4.311 4.361 -0.050 RESID 75 (F): CA 58.979 58.979 56.922 2.057 RESID 75 (F): CB 41.709 41.709 39.847 1.862 RESID 75 (F): H 8.211 8.211 7.725 0.486 RESID 76 (K): N 127.267 127.267 128.691 -1.424 RESID 76 (K): HA 4.598 4.598 4.200 0.398 RESID 76 (K): CA 56.529 56.529 56.410 0.119 RESID 76 (K): CB 33.073 33.073 32.145 0.928 RESID 76 (K): H 7.648 7.648 7.995 -0.347 RESID 77 (I): N 121.576 121.576 126.390 -4.814 RESID 77 (I): HA 4.406 4.406 4.141 0.265 RESID 77 (I): CA 60.214 60.214 60.713 -0.499 RESID 77 (I): CB 40.048 40.048 40.603 -0.555 RESID 77 (I): H 8.100 8.100 8.689 -0.589 RESID 78 (G): CA 47.118 47.118 45.252 1.866 RESID 79 (G): CA 45.171 45.171 44.766 0.405 RESID 80 (R): N 119.377 119.377 119.686 -0.309 RESID 80 (R): HA 4.650 4.650 4.531 0.119 RESID 80 (R): CA 54.849 54.849 54.218 0.631 RESID 80 (R): CB 33.411 33.411 33.787 -0.376 RESID 80 (R): H 7.379 7.379 7.440 -0.061 RESID 81 (A): N 126.782 126.782 124.717 2.065 RESID 81 (A): HA 4.137 4.137 4.977 -0.840 RESID 81 (A): CA 51.454 51.454 51.155 0.299 RESID 81 (A): CB 19.131 19.131 19.854 -0.723 RESID 81 (A): H 8.734 8.734 8.402 0.332 RESID 82 (L): N 125.769 125.769 120.163 5.606 RESID 82 (L): HA 4.390 4.390 4.911 -0.521 RESID 82 (L): CA 56.196 56.196 53.637 2.559 RESID 82 (L): CB 43.362 43.362 43.042 0.320 RESID 82 (L): H 8.736 8.736 7.788 0.948 RESID 83 (K): N 123.851 123.851 122.007 1.844 RESID 83 (K): HA 5.005 5.005 4.648 0.357 RESID 83 (K): CA 54.790 54.790 55.157 -0.367 RESID 83 (K): CB 34.212 34.212 34.237 -0.025 RESID 83 (K): H 7.838 7.838 8.053 -0.215 RESID 84 (I): N 125.629 125.629 127.994 -2.365 RESID 84 (I): HA 5.576 5.576 4.737 0.839 RESID 84 (I): CA 58.513 58.513 58.749 -0.236 RESID 84 (I): CB 40.310 40.310 37.029 3.281 RESID 84 (I): H 8.727 8.727 8.629 0.098 RESID 85 (D): N 124.427 124.427 127.708 -3.281 RESID 85 (D): HA 5.094 5.094 4.716 0.378 RESID 85 (D): CA 52.697 52.697 51.888 0.809 RESID 85 (D): CB 45.574 45.574 44.640 0.934 RESID 85 (D): H 8.960 8.960 8.242 0.718 RESID 86 (H): N 121.356 121.356 119.773 1.583 RESID 86 (H): HA 4.635 4.635 4.793 -0.158 RESID 86 (H): CA 58.158 58.158 56.189 1.969 RESID 86 (H): CB 31.368 31.368 30.636 0.732 RESID 86 (H): H 8.783 8.783 8.491 0.292 RESID 87 (T): N 114.331 114.331 117.038 -2.707 RESID 87 (T): HA 4.691 4.691 4.409 0.282 RESID 87 (T): CA 60.890 60.890 60.256 0.634 RESID 87 (T): CB 70.215 70.215 71.189 -0.974 RESID 87 (T): H 8.032 8.032 8.837 -0.805 RESID 88 (F): N 118.673 118.673 125.081 -6.408 RESID 88 (F): HA 4.305 4.305 4.924 -0.619 RESID 88 (F): CA 58.926 58.926 55.886 3.040 RESID 88 (F): CB 39.673 39.673 38.124 1.549 RESID 88 (F): H 8.233 8.233 8.545 -0.312 RESID 89 (Y): N 124.182 124.182 120.590 3.592 RESID 89 (Y): HA 4.193 4.193 4.363 -0.170 RESID 89 (Y): CA 58.510 58.510 57.015 1.495 RESID 89 (Y): CB 39.993 39.993 38.700 1.293 RESID 89 (Y): H 8.246 8.246 7.673 0.573 RESID 90 (R): N 125.111 125.111 125.481 -0.370 RESID 90 (R): HA 4.219 4.219 4.205 0.014 RESID 90 (R): CA 52.511 52.511 54.867 -2.356 RESID 90 (R): CB 31.298 31.298 29.555 1.743 RESID 90 (R): H 7.223 7.223 8.542 -1.319 RESID 91 (P): HA 4.028 4.028 4.510 -0.482 RESID 91 (P): CA 62.759 62.759 62.083 0.676 RESID 91 (P): CB 32.074 32.074 32.636 -0.562 RESID 94 (S): HA 4.466 4.466 4.566 -0.100 RESID 94 (S): CA 58.273 58.273 58.213 0.060 RESID 94 (S): CB 63.656 63.656 63.597 0.059 RESID 95 (L): HA 4.369 4.369 4.714 -0.345 RESID 95 (L): CA 55.482 55.482 55.651 -0.169 RESID 95 (L): CB 42.350 42.350 42.610 -0.260 RESID 97 (K): HA 4.197 4.197 4.334 -0.137 RESID 97 (K): CA 56.923 56.923 56.094 0.829 RESID 97 (K): CB 32.936 32.936 31.960 0.976 RESID 98 (Y): N 120.486 120.486 118.019 2.467 RESID 98 (Y): HA 4.477 4.477 4.459 0.018 RESID 98 (Y): CA 58.249 58.249 58.446 -0.197 RESID 98 (Y): CB 38.659 38.659 38.544 0.115 RESID 98 (Y): H 7.979 7.979 8.119 -0.140 RESID 99 (Y): N 120.784 120.784 124.935 -4.151 RESID 99 (Y): HA 4.455 4.455 4.548 -0.093 RESID 99 (Y): CA 58.281 58.281 58.737 -0.456 RESID 99 (Y): CB 38.902 38.902 39.842 -0.940 RESID 99 (Y): H 7.918 7.918 8.401 -0.483 RESID 100 (E): N 122.033 122.033 120.929 1.104 RESID 100 (E): HA 4.171 4.171 4.198 -0.027 RESID 100 (E): CA 56.766 56.766 58.480 -1.714 RESID 100 (E): H 8.055 8.055 8.797 -0.742 RESID 101 (A): N 124.629 124.629 118.340 6.289 RESID 101 (A): HA 4.283 4.283 4.535 -0.252 RESID 101 (A): CA 52.795 52.795 53.955 -1.160 RESID 101 (A): CB 19.150 19.150 19.054 0.096 RESID 101 (A): H 8.040 8.040 8.175 -0.135 RESID 102 (V): N 119.031 119.031 110.996 8.035 RESID 102 (V): HA 4.039 4.039 4.343 -0.304 RESID 102 (V): CA 62.675 62.675 62.293 0.382 RESID 102 (V): CB 32.610 32.610 32.370 0.240 RESID 102 (V): H 7.960 7.960 7.303 0.657 RESID 103 (K): N 124.562 124.562 121.902 2.660 RESID 103 (K): HA 4.258 4.258 4.105 0.153 RESID 103 (K): CA 56.797 56.797 58.782 -1.985 RESID 103 (K): CB 33.012 33.012 32.520 0.492 RESID 103 (K): H 8.207 8.207 7.668 0.539 RESID 104 (E): N 121.722 121.722 116.186 5.536 RESID 104 (E): HA 4.263 4.263 4.669 -0.406 RESID 104 (E): CA 57.034 57.034 55.697 1.337 RESID 104 (E): CB 30.351 30.351 29.617 0.734 RESID 104 (E): H 8.325 8.325 8.548 -0.223 RESID 105 (E): N 121.479 121.479 122.540 -1.061 RESID 105 (E): HA 4.264 4.264 4.054 0.210 RESID 105 (E): CA 56.802 56.802 59.911 -3.109 RESID 105 (E): CB 30.351 30.351 29.476 0.875 RESID 105 (E): H 8.288 8.288 8.442 -0.154 RESID 106 (L): N 122.549 122.549 118.702 3.847 RESID 106 (L): HA 4.316 4.316 4.071 0.245 RESID 106 (L): CA 55.545 55.545 57.233 -1.688 RESID 106 (L): CB 42.538 42.538 41.900 0.638 RESID 106 (L): H 8.154 8.154 8.084 0.070 RESID 107 (D): N 120.656 120.656 117.146 3.510 RESID 107 (D): HA 4.587 4.587 4.394 0.193 RESID 107 (D): CA 54.715 54.715 56.529 -1.814 RESID 107 (D): CB 41.125 41.125 41.416 -0.291 RESID 107 (D): H 8.273 8.273 8.155 0.118 RESID 108 (R): N 120.710 120.710 116.431 4.279 RESID 108 (R): HA 4.272 4.272 3.922 0.350 RESID 108 (R): CA 56.778 56.778 58.777 -1.999 RESID 108 (R): CB 30.835 30.835 28.916 1.919 RESID 108 (R): H 8.041 8.041 8.425 -0.384 RESID 109 (D): N 120.647 120.647 118.896 1.751 RESID 109 (D): CA 54.862 54.862 54.382 0.480 RESID 109 (D): H 8.331 8.331 8.288 0.043 RESID 110 (I): N 120.220 120.220 121.163 -0.943 RESID 110 (I): HA 4.140 4.140 4.046 0.094 RESID 110 (I): CA 61.760 61.760 62.434 -0.674 RESID 110 (I): CB 38.643 38.643 38.543 0.100 RESID 110 (I): H 7.910 7.910 7.831 0.079 RESID 111 (V): N 122.698 122.698 120.871 1.827 RESID 111 (V): HA 4.095 4.095 3.808 0.287 RESID 111 (V): CA 62.982 62.982 63.652 -0.670 RESID 111 (V): CB 32.438 32.438 32.417 0.021 RESID 111 (V): H 8.018 8.018 7.919 0.099 RESID 112 (S): HA 4.439 4.439 4.274 0.166 RESID 112 (S): CA 58.581 58.581 59.996 -1.415 RESID 112 (S): CB 63.717 63.717 63.465 0.251 RESID 114 (N): HA 4.690 4.690 4.707 -0.017 RESID 114 (N): CA 53.462 53.462 52.647 0.815 RESID 114 (N): CB 39.073 39.073 38.606 0.467 RESID 115 (N): HA 4.690 4.690 4.414 0.276 RESID 115 (N): CA 53.476 53.476 53.260 0.216 RESID 115 (N): CB 39.073 39.073 37.152 1.921 RESID 116 (A): N 123.691 123.691 121.362 2.329 RESID 116 (A): HA 4.355 4.355 3.949 0.406 RESID 116 (A): CA 52.748 52.748 54.698 -1.950 RESID 116 (A): CB 19.559 19.559 18.899 0.660 RESID 116 (A): H 8.144 8.144 8.568 -0.424 RESID 117 (E): N 120.174 120.174 117.027 3.147 RESID 117 (E): HA 4.284 4.284 4.069 0.215 RESID 117 (E): CA 56.731 56.731 57.000 -0.269 RESID 117 (E): CB 29.944 29.944 29.732 0.212 RESID 117 (E): H 8.234 8.234 8.737 -0.503 N HA C CA CB H RESID 3 (M): 3.232 -0.325 ----- 0.814 -1.225 0.793 RESID 4 (G): 0.527 ----- ----- 0.168 ----- 0.244 RESID 5 (N): 3.676 0.199 ----- 0.709 1.517 -0.387 RESID 7 (Y): -2.025 -0.208 ----- -0.209 -0.916 -0.443 RESID 8 (K): 0.706 -0.036 ----- 0.069 0.368 0.063 RESID 9 (D): 3.553 0.059 ----- -0.284 1.442 -0.327 RESID 10 (N): 3.273 0.413 ----- 1.021 0.556 0.164 RESID 11 (A): 0.041 0.230 ----- 0.083 ----- 0.649 RESID 12 (Y): -2.123 0.170 ----- 1.112 -0.670 0.402 RESID 13 (I): -4.476 0.037 ----- 0.534 -0.417 0.830 RESID 14 (Y): -3.358 -0.175 ----- -1.669 1.173 0.231 RESID 15 (I): -2.097 -0.600 ----- -0.333 2.392 1.034 RESID 16 (G): 0.659 ----- ----- 0.133 ----- 1.394 RESID 17 (N): -0.258 0.123 ----- -0.810 1.065 -0.344 RESID 18 (L): -5.699 -0.389 ----- -0.774 -0.685 0.227 RESID 19 (N): -2.349 -0.194 ----- 0.708 -0.209 -0.144 RESID 20 (R): 1.053 -0.075 ----- 0.139 -0.101 0.320 RESID 21 (E): -1.357 0.176 ----- -0.669 ----- 0.703 RESID 22 (L): -0.378 -0.036 ----- 0.288 0.068 -0.139 RESID 23 (T): -2.865 -0.023 ----- 0.361 1.984 1.268 RESID 24 (E): 0.100 -0.490 ----- 1.331 ----- 1.544 RESID 25 (G): -2.683 ----- ----- -0.278 ----- -0.132 RESID 26 (D): -0.002 0.079 ----- 0.818 0.819 -0.789 RESID 27 (I): -1.788 -0.219 ----- 0.017 -0.226 -0.065 RESID 28 (L): -1.066 -0.132 ----- 0.413 0.930 0.450 RESID 29 (T): 4.842 0.010 ----- 1.138 0.928 0.183 RESID 30 (V): -3.390 0.186 ----- -0.689 0.963 -0.334 RESID 31 (F): -3.102 -0.726 ----- 2.102 -1.959 0.501 RESID 32 (S): 1.972 1.532 ----- -1.773 1.036 -0.535 RESID 33 (E): 0.878 -1.711 ----- 1.423 ----- -1.293 RESID 34 (Y): -10.974 0.472 ----- 0.197 1.946 -1.184 RESID 35 (G): -3.528 ----- ----- 0.139 ----- 0.057 RESID 36 (V): -1.579 0.531 ----- -1.130 0.923 1.162 RESID 37 (P): ----- -0.139 ----- -0.766 -0.615 ----- RESID 38 (V): 2.455 0.134 ----- -1.645 0.517 0.802 RESID 39 (D): -2.490 -0.031 ----- 1.265 0.079 -0.446 RESID 40 (V): 1.211 0.037 ----- 0.151 0.464 -0.516 RESID 41 (I): -0.311 0.080 ----- -0.369 1.601 -0.192 RESID 42 (L): -0.027 -0.054 ----- 0.585 2.749 0.342 RESID 43 (S): 2.120 -0.257 ----- 1.178 -0.993 0.032 RESID 44 (R): 5.026 0.336 ----- -0.751 1.100 -0.212 RESID 45 (D): -0.951 -0.315 ----- 1.640 0.689 0.288 RESID 46 (E): 1.690 0.009 ----- 0.638 0.698 0.331 RESID 47 (N): -2.488 0.261 ----- -0.143 0.989 -0.414 RESID 48 (T): -1.245 -0.036 ----- -0.491 0.379 0.985 RESID 49 (G): -1.874 ----- ----- -0.279 ----- -0.472 RESID 50 (E): 5.537 -0.269 ----- 1.205 -0.900 -0.317 RESID 51 (S): 0.286 -0.030 ----- -0.148 -0.835 0.646 RESID 52 (Q): -1.810 0.363 ----- -1.043 -0.397 0.532 RESID 53 (G): -0.345 ----- ----- 1.222 ----- 0.529 RESID 54 (F): -2.700 -0.059 ----- 0.626 0.401 0.123 RESID 55 (A): 1.853 0.994 ----- -1.729 2.830 1.437 RESID 56 (Y): -2.085 0.359 ----- -0.015 1.482 0.560 RESID 57 (L): 4.232 -0.440 ----- 0.774 ----- -0.156 RESID 58 (K): 8.249 -0.234 ----- -0.228 0.463 0.158 RESID 59 (Y): 2.332 0.405 ----- 1.493 ----- 0.474 RESID 60 (E): 0.854 0.078 ----- 1.356 1.553 1.507 RESID 61 (D): -0.534 0.145 ----- -1.752 2.007 0.468 RESID 62 (Q): 0.336 0.119 ----- -0.592 -1.095 0.122 RESID 63 (R): 1.852 -0.463 ----- -0.295 ----- 0.350 RESID 64 (S): -0.063 -0.603 ----- 2.227 ----- 0.265 RESID 65 (T): -3.582 -0.475 ----- 0.881 -0.493 -0.377 RESID 66 (I): 0.949 -0.175 ----- -0.550 0.972 -1.268 RESID 67 (L): -6.819 -0.247 ----- -0.544 0.327 -0.697 RESID 68 (A): 0.153 -0.215 ----- 0.820 0.960 0.495 RESID 69 (V): 2.126 -0.541 ----- 1.218 0.294 0.395 RESID 70 (D): -1.374 -0.758 ----- 1.907 -2.454 -0.122 RESID 71 (N): -6.009 0.393 ----- 1.380 2.423 -0.332 RESID 72 (L): -4.820 0.450 ----- 0.062 0.862 0.845 RESID 73 (N): 0.048 -0.287 ----- 3.127 1.198 -0.507 RESID 74 (G): 1.942 ----- ----- 0.240 ----- 1.012 RESID 75 (F): 2.376 -0.050 ----- 2.057 1.862 0.486 RESID 76 (K): -1.424 0.398 ----- 0.119 0.928 -0.347 RESID 77 (I): -4.814 0.265 ----- -0.499 -0.555 -0.589 RESID 78 (G): ----- ----- ----- 1.866 ----- ----- RESID 79 (G): ----- ----- ----- 0.405 ----- ----- RESID 80 (R): -0.309 0.119 ----- 0.631 -0.376 -0.061 RESID 81 (A): 2.065 -0.840 ----- 0.299 -0.723 0.332 RESID 82 (L): 5.606 -0.521 ----- 2.559 0.320 0.948 RESID 83 (K): 1.844 0.357 ----- -0.367 -0.025 -0.215 RESID 84 (I): -2.365 0.839 ----- -0.236 3.281 0.098 RESID 85 (D): -3.281 0.378 ----- 0.809 0.934 0.718 RESID 86 (H): 1.583 -0.158 ----- 1.969 0.732 0.292 RESID 87 (T): -2.707 0.282 ----- 0.634 -0.974 -0.805 RESID 88 (F): -6.408 -0.619 ----- 3.040 1.549 -0.312 RESID 89 (Y): 3.592 -0.170 ----- 1.495 1.293 0.573 RESID 90 (R): -0.370 0.014 ----- -2.356 1.743 -1.319 RESID 91 (P): ----- -0.482 ----- 0.676 -0.562 ----- RESID 94 (S): ----- -0.100 ----- 0.060 0.059 ----- RESID 95 (L): ----- -0.345 ----- -0.169 -0.260 ----- RESID 97 (K): ----- -0.137 ----- 0.829 0.976 ----- RESID 98 (Y): 2.467 0.018 ----- -0.197 0.115 -0.140 RESID 99 (Y): -4.151 -0.093 ----- -0.456 -0.940 -0.483 RESID 100 (E): 1.104 -0.027 ----- -1.714 ----- -0.742 RESID 101 (A): 6.289 -0.252 ----- -1.160 0.096 -0.135 RESID 102 (V): 8.035 -0.304 ----- 0.382 0.240 0.657 RESID 103 (K): 2.660 0.153 ----- -1.985 0.492 0.539 RESID 104 (E): 5.536 -0.406 ----- 1.337 0.734 -0.223 RESID 105 (E): -1.061 0.210 ----- -3.109 0.875 -0.154 RESID 106 (L): 3.847 0.245 ----- -1.688 0.638 0.070 RESID 107 (D): 3.510 0.193 ----- -1.814 -0.291 0.118 RESID 108 (R): 4.279 0.350 ----- -1.999 1.919 -0.384 RESID 109 (D): 1.751 ----- ----- 0.480 ----- 0.043 RESID 110 (I): -0.943 0.094 ----- -0.674 0.100 0.079 RESID 111 (V): 1.827 0.287 ----- -0.670 0.021 0.099 RESID 112 (S): ----- 0.166 ----- -1.415 0.251 ----- RESID 114 (N): ----- -0.017 ----- 0.815 0.467 ----- RESID 115 (N): ----- 0.276 ----- 0.216 1.921 ----- RESID 116 (A): 2.329 0.406 ----- -1.950 0.660 -0.424 RESID 117 (E): 3.147 0.215 ----- -0.269 0.212 -0.503 DATA CS_STAT_INFO N RMS: 3.252 ppm Count: 100 Average Difference: -0.092 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 117 Average Difference: -0.011 +/- 0.414 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: 1.168 ppm Count: 111 Average Difference: -0.139 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 92 Average Difference: -0.534 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 100 Average Difference: -0.110 +/- 0.608 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 3.749 0.586 RESID 2 (A): CA 53.634 53.634 53.614 0.020 RESID 2 (A): CB 19.441 19.441 18.053 1.388 RESID 3 (M): N 120.791 120.791 117.125 3.666 RESID 3 (M): HA 4.499 4.499 3.937 0.562 RESID 3 (M): CA 55.772 55.772 57.071 -1.299 RESID 3 (M): CB 32.968 32.968 31.188 1.780 RESID 3 (M): H 8.636 8.636 8.445 0.191 RESID 4 (G): N 109.879 109.879 105.052 4.827 RESID 4 (G): CA 45.531 45.531 44.693 0.838 RESID 4 (G): H 8.391 8.391 8.310 0.081 RESID 5 (N): N 124.309 124.309 116.738 7.571 RESID 5 (N): HA 4.661 4.661 4.233 0.428 RESID 5 (N): CA 53.419 53.419 53.740 -0.321 RESID 5 (N): CB 39.059 39.059 37.135 1.924 RESID 5 (N): H 7.954 7.954 8.279 -0.325 RESID 7 (Y): N 120.088 120.088 111.432 8.656 RESID 7 (Y): HA 4.463 4.463 4.037 0.426 RESID 7 (Y): CA 58.098 58.098 58.922 -0.824 RESID 7 (Y): CB 38.252 38.252 35.922 2.330 RESID 7 (Y): H 8.013 8.013 7.517 0.496 RESID 8 (K): N 121.766 121.766 113.005 8.761 RESID 8 (K): HA 4.174 4.174 4.058 0.116 RESID 8 (K): CA 56.835 56.835 57.458 -0.623 RESID 8 (K): CB 32.997 32.997 30.579 2.418 RESID 8 (K): H 7.845 7.845 7.576 0.269 RESID 9 (D): N 119.739 119.739 116.241 3.498 RESID 9 (D): HA 4.477 4.477 4.719 -0.242 RESID 9 (D): CA 54.660 54.660 53.672 0.988 RESID 9 (D): CB 41.100 41.100 40.752 0.348 RESID 9 (D): H 8.043 8.043 8.192 -0.149 RESID 10 (N): N 119.260 119.260 117.680 1.580 RESID 10 (N): HA 4.875 4.875 4.875 0.000 RESID 10 (N): CA 53.255 53.255 52.691 0.564 RESID 10 (N): CB 39.105 39.105 38.886 0.219 RESID 10 (N): H 8.174 8.174 8.198 -0.024 RESID 11 (A): N 122.869 122.869 122.633 0.236 RESID 11 (A): HA 4.544 4.544 4.431 0.113 RESID 11 (A): CA 52.866 52.866 52.383 0.483 RESID 11 (A): H 8.299 8.299 7.361 0.938 RESID 12 (Y): N 117.351 117.351 118.478 -1.127 RESID 12 (Y): HA 5.220 5.220 5.424 -0.204 RESID 12 (Y): CA 57.621 57.621 56.448 1.173 RESID 12 (Y): CB 41.631 41.631 43.328 -1.697 RESID 12 (Y): H 8.340 8.340 8.004 0.336 RESID 13 (I): N 112.184 112.184 120.890 -8.706 RESID 13 (I): HA 5.052 5.052 4.558 0.494 RESID 13 (I): CA 59.995 59.995 60.481 -0.486 RESID 13 (I): CB 40.418 40.418 39.330 1.088 RESID 13 (I): H 9.216 9.216 8.922 0.294 RESID 14 (Y): N 123.504 123.504 130.334 -6.830 RESID 14 (Y): HA 4.690 4.690 4.781 -0.091 RESID 14 (Y): CA 56.688 56.688 57.627 -0.939 RESID 14 (Y): CB 40.564 40.564 39.510 1.054 RESID 14 (Y): H 9.086 9.086 9.316 -0.230 RESID 15 (I): N 127.611 127.611 128.348 -0.737 RESID 15 (I): HA 4.288 4.288 4.851 -0.563 RESID 15 (I): CA 59.654 59.654 59.695 -0.041 RESID 15 (I): CB 40.260 40.260 40.177 0.083 RESID 15 (I): H 8.448 8.448 7.905 0.543 RESID 16 (G): N 112.660 112.660 111.578 1.082 RESID 16 (G): CA 43.240 43.240 43.858 -0.618 RESID 16 (G): H 9.438 9.438 8.384 1.054 RESID 17 (N): N 114.980 114.980 116.350 -1.370 RESID 17 (N): HA 4.439 4.439 4.379 0.060 RESID 17 (N): CA 53.251 53.251 53.958 -0.707 RESID 17 (N): CB 38.259 38.259 37.955 0.304 RESID 17 (N): H 8.497 8.497 8.246 0.251 RESID 18 (L): N 115.182 115.182 115.669 -0.487 RESID 18 (L): HA 4.068 4.068 4.834 -0.766 RESID 18 (L): CA 54.073 54.073 53.739 0.334 RESID 18 (L): CB 42.912 42.912 43.138 -0.226 RESID 18 (L): H 7.859 7.859 7.100 0.759 RESID 19 (N): N 122.392 122.392 119.675 2.717 RESID 19 (N): HA 4.464 4.464 4.708 -0.244 RESID 19 (N): CA 54.087 54.087 53.647 0.440 RESID 19 (N): CB 38.703 38.703 39.402 -0.699 RESID 19 (N): H 8.727 8.727 8.690 0.037 RESID 20 (R): N 126.283 126.283 122.590 3.693 RESID 20 (R): HA 3.937 3.937 4.033 -0.096 RESID 20 (R): CA 58.719 58.719 58.181 0.538 RESID 20 (R): CB 29.719 29.719 29.929 -0.210 RESID 20 (R): H 8.940 8.940 8.744 0.196 RESID 21 (E): N 117.166 117.166 117.053 0.113 RESID 21 (E): HA 4.321 4.321 4.120 0.201 RESID 21 (E): CA 56.778 56.778 57.289 -0.511 RESID 21 (E): H 8.867 8.867 8.180 0.687 RESID 22 (L): N 119.643 119.643 120.220 -0.577 RESID 22 (L): HA 4.540 4.540 4.599 -0.059 RESID 22 (L): CA 55.505 55.505 54.303 1.202 RESID 22 (L): CB 42.251 42.251 42.687 -0.436 RESID 22 (L): H 7.324 7.324 7.339 -0.015 RESID 23 (T): N 114.564 114.564 114.860 -0.296 RESID 23 (T): HA 4.483 4.483 4.601 -0.118 RESID 23 (T): CA 60.155 60.155 59.618 0.537 RESID 23 (T): CB 73.000 73.000 71.124 1.877 RESID 23 (T): H 9.483 9.483 8.316 1.167 RESID 24 (E): N 120.458 120.458 119.823 0.635 RESID 24 (E): HA 3.604 3.604 4.008 -0.404 RESID 24 (E): CA 62.158 62.158 59.980 2.178 RESID 24 (E): H 10.410 10.410 8.817 1.593 RESID 25 (G): N 105.261 105.261 107.455 -2.194 RESID 25 (G): CA 47.219 47.219 46.940 0.279 RESID 25 (G): H 8.402 8.402 7.946 0.456 RESID 26 (D): N 122.820 122.820 123.055 -0.235 RESID 26 (D): HA 4.515 4.515 4.459 0.056 RESID 26 (D): CA 58.005 58.005 57.212 0.792 RESID 26 (D): CB 41.261 41.261 40.525 0.736 RESID 26 (D): H 7.539 7.539 7.506 0.033 RESID 27 (I): N 118.686 118.686 120.626 -1.940 RESID 27 (I): HA 3.609 3.609 3.796 -0.187 RESID 27 (I): CA 65.348 65.348 65.335 0.013 RESID 27 (I): CB 37.789 37.789 37.951 -0.162 RESID 27 (I): H 7.832 7.832 7.975 -0.143 RESID 28 (L): N 119.737 119.737 120.922 -1.185 RESID 28 (L): HA 3.790 3.790 3.888 -0.098 RESID 28 (L): CA 59.040 59.040 58.749 0.291 RESID 28 (L): CB 42.520 42.520 41.663 0.858 RESID 28 (L): H 8.731 8.731 8.172 0.559 RESID 29 (T): N 119.509 119.509 115.294 4.215 RESID 29 (T): HA 4.045 4.045 3.945 0.100 RESID 29 (T): CA 67.196 67.196 67.087 0.109 RESID 29 (T): CB 69.194 69.194 68.780 0.414 RESID 29 (T): H 8.251 8.251 7.917 0.334 RESID 30 (V): N 117.974 117.974 121.035 -3.061 RESID 30 (V): HA 3.869 3.869 3.765 0.104 RESID 30 (V): CA 65.727 65.727 66.480 -0.753 RESID 30 (V): CB 32.912 32.912 31.780 1.132 RESID 30 (V): H 7.627 7.627 8.013 -0.386 RESID 31 (F): N 113.937 113.937 117.326 -3.389 RESID 31 (F): HA 3.908 3.908 4.611 -0.703 RESID 31 (F): CA 62.044 62.044 59.623 2.421 RESID 31 (F): CB 37.217 37.217 38.958 -1.741 RESID 31 (F): H 8.903 8.903 8.785 0.118 RESID 32 (S): N 118.854 118.854 116.761 2.093 RESID 32 (S): HA 5.405 5.405 4.148 1.257 RESID 32 (S): CA 61.282 61.282 62.445 -1.163 RESID 32 (S): CB 64.055 64.055 63.312 0.744 RESID 32 (S): H 8.024 8.024 8.433 -0.409 RESID 33 (E): N 121.203 121.203 120.671 0.532 RESID 33 (E): HA 2.246 2.246 3.991 -1.745 RESID 33 (E): CA 59.596 59.596 57.974 1.623 RESID 33 (E): H 6.935 6.935 8.083 -1.148 RESID 34 (Y): N 108.039 108.039 118.325 -10.286 RESID 34 (Y): HA 4.953 4.953 4.499 0.454 RESID 34 (Y): CA 57.226 57.226 57.260 -0.034 RESID 34 (Y): CB 38.821 38.821 37.376 1.445 RESID 34 (Y): H 6.254 6.254 7.513 -1.259 RESID 35 (G): N 103.601 103.601 106.926 -3.325 RESID 35 (G): CA 44.594 44.594 44.242 0.352 RESID 35 (G): H 7.247 7.247 7.356 -0.109 RESID 36 (V): N 120.482 120.482 122.808 -2.326 RESID 36 (V): HA 4.537 4.537 4.314 0.223 RESID 36 (V): CA 59.942 59.942 60.949 -1.007 RESID 36 (V): CB 33.989 33.989 33.308 0.681 RESID 36 (V): H 8.549 8.549 7.862 0.687 RESID 37 (P): HA 4.543 4.543 4.746 -0.203 RESID 37 (P): CA 62.043 62.043 62.575 -0.532 RESID 37 (P): CB 31.531 31.531 32.571 -1.040 RESID 38 (V): N 118.566 118.566 115.192 3.374 RESID 38 (V): HA 4.439 4.439 4.291 0.148 RESID 38 (V): CA 61.064 61.064 62.484 -1.420 RESID 38 (V): CB 32.842 32.842 32.643 0.199 RESID 38 (V): H 9.099 9.099 8.107 0.992 RESID 39 (D): N 118.912 118.912 118.805 0.107 RESID 39 (D): HA 4.920 4.920 4.780 0.140 RESID 39 (D): CA 54.860 54.860 54.258 0.602 RESID 39 (D): CB 44.441 44.441 44.478 -0.037 RESID 39 (D): H 7.300 7.300 7.633 -0.333 RESID 40 (V): N 123.365 123.365 117.696 5.669 RESID 40 (V): HA 4.759 4.759 4.885 -0.126 RESID 40 (V): CA 61.259 61.259 59.809 1.450 RESID 40 (V): CB 34.464 34.464 35.187 -0.723 RESID 40 (V): H 8.052 8.052 8.243 -0.191 RESID 41 (I): N 127.951 127.951 124.054 3.897 RESID 41 (I): HA 4.361 4.361 4.474 -0.113 RESID 41 (I): CA 60.204 60.204 60.592 -0.388 RESID 41 (I): CB 41.220 41.220 40.567 0.653 RESID 41 (I): H 9.031 9.031 8.368 0.663 RESID 42 (L): N 130.034 130.034 129.506 0.528 RESID 42 (L): HA 4.415 4.415 4.629 -0.214 RESID 42 (L): CA 53.832 53.832 53.711 0.122 RESID 42 (L): CB 44.353 44.353 42.801 1.552 RESID 42 (L): H 8.935 8.935 8.606 0.329 RESID 43 (S): N 121.977 121.977 119.037 2.940 RESID 43 (S): HA 4.092 4.092 4.500 -0.408 RESID 43 (S): CA 59.298 59.298 58.993 0.305 RESID 43 (S): CB 62.879 62.879 64.154 -1.275 RESID 43 (S): H 8.088 8.088 8.644 -0.556 RESID 44 (R): N 125.852 125.852 124.493 1.359 RESID 44 (R): HA 4.906 4.906 5.080 -0.174 RESID 44 (R): CA 54.363 54.363 54.730 -0.367 RESID 44 (R): CB 34.095 34.095 33.869 0.226 RESID 44 (R): H 8.081 8.081 8.468 -0.387 RESID 45 (D): N 123.150 123.150 122.310 0.840 RESID 45 (D): HA 4.425 4.425 4.728 -0.303 RESID 45 (D): CA 54.728 54.728 53.469 1.258 RESID 45 (D): CB 43.318 43.318 42.259 1.059 RESID 45 (D): H 8.594 8.594 8.736 -0.142 RESID 46 (E): N 127.786 127.786 126.175 1.611 RESID 46 (E): HA 4.048 4.048 4.181 -0.133 RESID 46 (E): CA 59.018 59.018 58.169 0.849 RESID 46 (E): CB 29.870 29.870 29.487 0.383 RESID 46 (E): H 9.250 9.250 8.899 0.351 RESID 47 (N): N 116.105 116.105 117.273 -1.168 RESID 47 (N): HA 4.825 4.825 4.553 0.272 RESID 47 (N): CA 55.321 55.321 55.779 -0.458 RESID 47 (N): CB 39.927 39.927 38.803 1.124 RESID 47 (N): H 8.857 8.857 9.131 -0.274 RESID 48 (T): N 108.395 108.395 110.855 -2.460 RESID 48 (T): HA 4.461 4.461 4.557 -0.096 RESID 48 (T): CA 61.883 61.883 61.581 0.302 RESID 48 (T): CB 71.194 71.194 70.363 0.831 RESID 48 (T): H 8.539 8.539 7.610 0.929 RESID 49 (G): N 110.910 110.910 110.644 0.266 RESID 49 (G): CA 45.706 45.706 45.617 0.089 RESID 49 (G): H 8.293 8.293 8.359 -0.066 RESID 50 (E): N 120.328 120.328 118.826 1.502 RESID 50 (E): HA 4.162 4.162 4.425 -0.263 RESID 50 (E): CA 56.540 56.540 55.462 1.078 RESID 50 (E): CB 30.948 30.948 30.496 0.452 RESID 50 (E): H 7.854 7.854 8.096 -0.242 RESID 51 (S): N 117.235 117.235 115.775 1.460 RESID 51 (S): HA 4.391 4.391 4.652 -0.261 RESID 51 (S): CA 58.361 58.361 57.635 0.726 RESID 51 (S): CB 64.438 64.438 63.855 0.583 RESID 51 (S): H 8.950 8.950 8.153 0.797 RESID 52 (Q): N 122.996 122.996 126.639 -3.643 RESID 52 (Q): HA 4.516 4.516 4.026 0.490 RESID 52 (Q): CA 55.406 55.406 54.478 0.928 RESID 52 (Q): CB 29.624 29.624 30.182 -0.558 RESID 52 (Q): H 8.929 8.929 8.317 0.612 RESID 53 (G): N 106.139 106.139 105.827 0.312 RESID 53 (G): CA 46.434 46.434 45.229 1.205 RESID 53 (G): H 8.876 8.876 8.314 0.562 RESID 54 (F): N 112.294 112.294 114.061 -1.767 RESID 54 (F): HA 5.436 5.436 5.532 -0.096 RESID 54 (F): CA 55.464 55.464 54.328 1.137 RESID 54 (F): CB 41.207 41.207 41.177 0.030 RESID 54 (F): H 6.938 6.938 6.587 0.351 RESID 55 (A): N 121.935 121.935 120.603 1.332 RESID 55 (A): HA 5.051 5.051 4.494 0.557 RESID 55 (A): CA 49.517 49.517 51.382 -1.865 RESID 55 (A): CB 24.966 24.966 22.173 2.793 RESID 55 (A): H 9.098 9.098 8.385 0.713 RESID 56 (Y): N 114.799 114.799 117.559 -2.760 RESID 56 (Y): HA 5.652 5.652 5.256 0.396 RESID 56 (Y): CA 56.128 56.128 57.176 -1.048 RESID 56 (Y): CB 42.405 42.405 40.756 1.649 RESID 56 (Y): H 8.572 8.572 8.457 0.115 RESID 57 (L): N 123.129 123.129 123.021 0.108 RESID 57 (L): HA 5.100 5.100 4.778 0.322 RESID 57 (L): CA 54.552 54.552 54.118 0.433 RESID 57 (L): H 8.600 8.600 8.863 -0.263 RESID 58 (K): N 126.556 126.556 124.487 2.069 RESID 58 (K): HA 4.553 4.553 4.459 0.094 RESID 58 (K): CA 54.518 54.518 54.928 -0.410 RESID 58 (K): CB 36.254 36.254 34.727 1.527 RESID 58 (K): H 8.389 8.389 8.380 0.009 RESID 59 (Y): N 126.761 126.761 126.988 -0.227 RESID 59 (Y): HA 5.061 5.061 4.622 0.439 RESID 59 (Y): CA 58.271 58.271 57.254 1.017 RESID 59 (Y): H 9.035 9.035 8.733 0.302 RESID 60 (E): N 120.097 120.097 119.621 0.476 RESID 60 (E): HA 3.890 3.890 3.912 -0.022 RESID 60 (E): CA 59.244 59.244 58.734 0.510 RESID 60 (E): CB 31.145 31.145 29.652 1.492 RESID 60 (E): H 8.796 8.796 7.588 1.208 RESID 61 (D): N 117.697 117.697 117.055 0.642 RESID 61 (D): HA 4.842 4.842 4.861 -0.019 RESID 61 (D): CA 51.550 51.550 52.965 -1.415 RESID 61 (D): CB 43.258 43.258 42.679 0.579 RESID 61 (D): H 8.006 8.006 8.153 -0.147 RESID 62 (Q): N 126.321 126.321 120.161 6.160 RESID 62 (Q): HA 4.223 4.223 4.152 0.071 RESID 62 (Q): CA 58.637 58.637 58.642 -0.005 RESID 62 (Q): CB 27.994 27.994 29.092 -1.098 RESID 62 (Q): H 9.053 9.053 8.701 0.352 RESID 63 (R): N 121.086 121.086 119.175 1.911 RESID 63 (R): HA 3.654 3.654 4.083 -0.429 RESID 63 (R): CA 58.971 58.971 59.294 -0.323 RESID 63 (R): H 8.960 8.960 8.559 0.401 RESID 64 (S): N 114.891 114.891 112.966 1.925 RESID 64 (S): HA 3.704 3.704 4.181 -0.477 RESID 64 (S): CA 63.589 63.589 61.503 2.086 RESID 64 (S): H 8.143 8.143 8.551 -0.408 RESID 65 (T): N 111.019 111.019 116.480 -5.461 RESID 65 (T): HA 3.765 3.765 4.151 -0.386 RESID 65 (T): CA 66.198 66.198 65.215 0.983 RESID 65 (T): CB 68.461 68.461 68.110 0.351 RESID 65 (T): H 7.633 7.633 7.611 0.022 RESID 66 (I): N 123.242 123.242 122.485 0.757 RESID 66 (I): HA 3.673 3.673 3.815 -0.142 RESID 66 (I): CA 64.506 64.506 65.067 -0.561 RESID 66 (I): CB 38.668 38.668 37.520 1.148 RESID 66 (I): H 6.648 6.648 7.394 -0.746 RESID 67 (L): N 113.375 113.375 120.347 -6.972 RESID 67 (L): HA 3.627 3.627 3.817 -0.190 RESID 67 (L): CA 57.678 57.678 58.292 -0.614 RESID 67 (L): CB 41.866 41.866 41.476 0.390 RESID 67 (L): H 6.899 6.899 7.307 -0.408 RESID 68 (A): N 120.327 120.327 120.095 0.232 RESID 68 (A): HA 3.406 3.406 3.568 -0.162 RESID 68 (A): CA 55.643 55.643 54.996 0.647 RESID 68 (A): CB 19.395 19.395 18.159 1.236 RESID 68 (A): H 8.201 8.201 7.713 0.488 RESID 69 (V): N 118.977 118.977 119.228 -0.251 RESID 69 (V): HA 3.221 3.221 3.614 -0.393 RESID 69 (V): CA 67.039 67.039 66.826 0.213 RESID 69 (V): CB 31.896 31.896 31.082 0.813 RESID 69 (V): H 8.235 8.235 7.833 0.402 RESID 70 (D): N 116.894 116.894 118.917 -2.023 RESID 70 (D): HA 3.941 3.941 4.389 -0.448 RESID 70 (D): CA 57.576 57.576 56.702 0.874 RESID 70 (D): CB 39.037 39.037 40.199 -1.162 RESID 70 (D): H 8.152 8.152 8.189 -0.037 RESID 71 (N): N 110.936 110.936 116.922 -5.986 RESID 71 (N): HA 5.009 5.009 4.423 0.586 RESID 71 (N): CA 55.710 55.710 55.223 0.487 RESID 71 (N): CB 42.091 42.091 38.864 3.227 RESID 71 (N): H 7.562 7.562 8.144 -0.582 RESID 72 (L): N 116.460 116.460 116.364 0.096 RESID 72 (L): HA 4.686 4.686 4.266 0.420 RESID 72 (L): CA 54.411 54.411 54.398 0.013 RESID 72 (L): CB 42.477 42.477 41.672 0.805 RESID 72 (L): H 8.406 8.406 7.681 0.725 RESID 73 (N): N 118.618 118.618 119.017 -0.399 RESID 73 (N): HA 4.419 4.419 4.650 -0.231 RESID 73 (N): CA 56.716 56.716 53.773 2.943 RESID 73 (N): CB 39.452 39.452 38.449 1.003 RESID 73 (N): H 6.956 6.956 8.150 -1.194 RESID 74 (G): N 116.095 116.095 113.395 2.700 RESID 74 (G): CA 45.912 45.912 45.036 0.876 RESID 74 (G): H 9.379 9.379 8.431 0.948 RESID 75 (F): N 123.354 123.354 123.942 -0.588 RESID 75 (F): HA 4.311 4.311 4.427 -0.116 RESID 75 (F): CA 58.979 58.979 57.056 1.923 RESID 75 (F): CB 41.709 41.709 39.704 2.005 RESID 75 (F): H 8.211 8.211 7.318 0.893 RESID 76 (K): N 127.267 127.267 128.227 -0.960 RESID 76 (K): HA 4.598 4.598 4.262 0.336 RESID 76 (K): CA 56.529 56.529 55.937 0.592 RESID 76 (K): CB 33.073 33.073 31.654 1.419 RESID 76 (K): H 7.648 7.648 8.193 -0.545 RESID 77 (I): N 121.576 121.576 124.297 -2.721 RESID 77 (I): HA 4.406 4.406 4.121 0.285 RESID 77 (I): CA 60.214 60.214 60.249 -0.035 RESID 77 (I): CB 40.048 40.048 40.351 -0.303 RESID 77 (I): H 8.100 8.100 8.533 -0.433 RESID 78 (G): CA 47.118 47.118 45.248 1.869 RESID 79 (G): CA 45.171 45.171 44.721 0.450 RESID 80 (R): N 119.377 119.377 120.709 -1.332 RESID 80 (R): HA 4.650 4.650 4.701 -0.051 RESID 80 (R): CA 54.849 54.849 54.136 0.713 RESID 80 (R): CB 33.411 33.411 33.206 0.205 RESID 80 (R): H 7.379 7.379 7.702 -0.323 RESID 81 (A): N 126.782 126.782 124.017 2.765 RESID 81 (A): HA 4.137 4.137 4.648 -0.511 RESID 81 (A): CA 51.454 51.454 51.218 0.236 RESID 81 (A): CB 19.131 19.131 20.036 -0.905 RESID 81 (A): H 8.734 8.734 8.316 0.418 RESID 82 (L): N 125.769 125.769 120.367 5.402 RESID 82 (L): HA 4.390 4.390 4.530 -0.140 RESID 82 (L): CA 56.196 56.196 54.573 1.623 RESID 82 (L): CB 43.362 43.362 43.780 -0.418 RESID 82 (L): H 8.736 8.736 8.314 0.422 RESID 83 (K): N 123.851 123.851 122.947 0.904 RESID 83 (K): HA 5.005 5.005 4.653 0.352 RESID 83 (K): CA 54.790 54.790 55.193 -0.403 RESID 83 (K): CB 34.212 34.212 33.627 0.586 RESID 83 (K): H 7.838 7.838 8.419 -0.581 RESID 84 (I): N 125.629 125.629 126.632 -1.003 RESID 84 (I): HA 5.576 5.576 5.065 0.511 RESID 84 (I): CA 58.513 58.513 58.798 -0.285 RESID 84 (I): CB 40.310 40.310 37.922 2.388 RESID 84 (I): H 8.727 8.727 8.540 0.187 RESID 85 (D): N 124.427 124.427 127.217 -2.790 RESID 85 (D): HA 5.094 5.094 4.896 0.198 RESID 85 (D): CA 52.697 52.697 52.809 -0.112 RESID 85 (D): CB 45.574 45.574 44.407 1.167 RESID 85 (D): H 8.960 8.960 8.804 0.156 RESID 86 (H): N 121.356 121.356 122.318 -0.962 RESID 86 (H): HA 4.635 4.635 4.806 -0.171 RESID 86 (H): CA 58.158 58.158 56.528 1.630 RESID 86 (H): CB 31.368 31.368 31.147 0.221 RESID 86 (H): H 8.783 8.783 8.534 0.249 RESID 87 (T): N 114.331 114.331 116.732 -2.401 RESID 87 (T): HA 4.691 4.691 4.477 0.214 RESID 87 (T): CA 60.890 60.890 60.559 0.331 RESID 87 (T): CB 70.215 70.215 70.364 -0.149 RESID 87 (T): H 8.032 8.032 8.544 -0.512 RESID 88 (F): N 118.673 118.673 124.172 -5.499 RESID 88 (F): HA 4.305 4.305 4.798 -0.493 RESID 88 (F): CA 58.926 58.926 56.151 2.775 RESID 88 (F): CB 39.673 39.673 38.720 0.953 RESID 88 (F): H 8.233 8.233 8.593 -0.360 RESID 89 (Y): N 124.182 124.182 123.144 1.038 RESID 89 (Y): HA 4.193 4.193 4.195 -0.002 RESID 89 (Y): CA 58.510 58.510 58.148 0.362 RESID 89 (Y): CB 39.993 39.993 39.071 0.922 RESID 89 (Y): H 8.246 8.246 7.441 0.805 RESID 90 (R): N 125.111 125.111 126.556 -1.445 RESID 90 (R): HA 4.219 4.219 4.344 -0.125 RESID 90 (R): CA 52.511 52.511 52.221 0.290 RESID 90 (R): CB 31.298 31.298 30.435 0.863 RESID 90 (R): H 7.223 7.223 7.858 -0.635 RESID 91 (P): HA 4.028 4.028 4.144 -0.116 RESID 91 (P): CA 62.759 62.759 62.498 0.261 RESID 91 (P): CB 32.074 32.074 32.489 -0.415 RESID 94 (S): HA 4.466 4.466 4.281 0.185 RESID 94 (S): CA 58.273 58.273 59.317 -1.044 RESID 94 (S): CB 63.656 63.656 62.839 0.817 RESID 95 (L): HA 4.369 4.369 3.792 0.577 RESID 95 (L): CA 55.482 55.482 57.760 -2.278 RESID 95 (L): CB 42.350 42.350 41.277 1.073 RESID 97 (K): HA 4.197 4.197 4.284 -0.087 RESID 97 (K): CA 56.923 56.923 57.085 -0.162 RESID 97 (K): CB 32.936 32.936 31.858 1.078 RESID 98 (Y): N 120.486 120.486 121.222 -0.736 RESID 98 (Y): HA 4.477 4.477 4.462 0.015 RESID 98 (Y): CA 58.249 58.249 59.205 -0.956 RESID 98 (Y): CB 38.659 38.659 39.720 -1.061 RESID 98 (Y): H 7.979 7.979 8.769 -0.790 RESID 99 (Y): N 120.784 120.784 122.219 -1.435 RESID 99 (Y): HA 4.455 4.455 3.998 0.457 RESID 99 (Y): CA 58.281 58.281 62.579 -4.298 RESID 99 (Y): CB 38.902 38.902 38.837 0.065 RESID 99 (Y): H 7.918 7.918 7.810 0.108 RESID 100 (E): N 122.033 122.033 117.410 4.623 RESID 100 (E): HA 4.171 4.171 3.901 0.270 RESID 100 (E): CA 56.766 56.766 59.081 -2.315 RESID 100 (E): H 8.055 8.055 8.658 -0.603 RESID 101 (A): N 124.629 124.629 120.720 3.909 RESID 101 (A): HA 4.283 4.283 3.932 0.351 RESID 101 (A): CA 52.795 52.795 54.252 -1.458 RESID 101 (A): CB 19.150 19.150 17.886 1.264 RESID 101 (A): H 8.040 8.040 7.855 0.185 RESID 102 (V): N 119.031 119.031 118.066 0.965 RESID 102 (V): HA 4.039 4.039 3.391 0.648 RESID 102 (V): CA 62.675 62.675 65.246 -2.571 RESID 102 (V): CB 32.610 32.610 31.497 1.113 RESID 102 (V): H 7.960 7.960 7.144 0.816 RESID 103 (K): N 124.562 124.562 115.459 9.103 RESID 103 (K): HA 4.258 4.258 4.378 -0.120 RESID 103 (K): CA 56.797 56.797 55.891 0.906 RESID 103 (K): CB 33.012 33.012 33.236 -0.224 RESID 103 (K): H 8.207 8.207 8.064 0.143 RESID 104 (E): N 121.722 121.722 119.798 1.924 RESID 104 (E): HA 4.263 4.263 4.346 -0.083 RESID 104 (E): CA 57.034 57.034 57.739 -0.704 RESID 104 (E): CB 30.351 30.351 30.305 0.046 RESID 104 (E): H 8.325 8.325 8.090 0.235 RESID 105 (E): N 121.479 121.479 118.951 2.528 RESID 105 (E): HA 4.264 4.264 4.074 0.190 RESID 105 (E): CA 56.802 56.802 58.810 -2.008 RESID 105 (E): CB 30.351 30.351 29.668 0.683 RESID 105 (E): H 8.288 8.288 7.643 0.645 RESID 106 (L): N 122.549 122.549 119.175 3.374 RESID 106 (L): HA 4.316 4.316 4.040 0.276 RESID 106 (L): CA 55.545 55.545 57.818 -2.273 RESID 106 (L): CB 42.538 42.538 41.921 0.617 RESID 106 (L): H 8.154 8.154 7.952 0.202 RESID 107 (D): N 120.656 120.656 116.399 4.257 RESID 107 (D): HA 4.587 4.587 4.543 0.044 RESID 107 (D): CA 54.715 54.715 53.316 1.399 RESID 107 (D): CB 41.125 41.125 40.157 0.968 RESID 107 (D): H 8.273 8.273 8.063 0.210 RESID 108 (R): N 120.710 120.710 118.611 2.099 RESID 108 (R): HA 4.272 4.272 4.018 0.254 RESID 108 (R): CA 56.778 56.778 58.917 -2.139 RESID 108 (R): CB 30.835 30.835 29.403 1.432 RESID 108 (R): H 8.041 8.041 7.426 0.615 RESID 109 (D): N 120.647 120.647 120.187 0.460 RESID 109 (D): CA 54.862 54.862 56.739 -1.877 RESID 109 (D): H 8.331 8.331 7.854 0.477 RESID 110 (I): N 120.220 120.220 119.657 0.563 RESID 110 (I): HA 4.140 4.140 3.693 0.447 RESID 110 (I): CA 61.760 61.760 63.760 -2.000 RESID 110 (I): CB 38.643 38.643 38.064 0.579 RESID 110 (I): H 7.910 7.910 7.991 -0.081 RESID 111 (V): N 122.698 122.698 118.367 4.331 RESID 111 (V): HA 4.095 4.095 3.784 0.311 RESID 111 (V): CA 62.982 62.982 65.099 -2.117 RESID 111 (V): CB 32.438 32.438 31.992 0.446 RESID 111 (V): H 8.018 8.018 7.429 0.589 RESID 112 (S): HA 4.439 4.439 4.576 -0.137 RESID 112 (S): CA 58.581 58.581 57.519 1.062 RESID 112 (S): CB 63.717 63.717 65.220 -1.503 RESID 114 (N): HA 4.690 4.690 4.847 -0.157 RESID 114 (N): CA 53.462 53.462 52.169 1.293 RESID 114 (N): CB 39.073 39.073 41.046 -1.973 RESID 115 (N): HA 4.690 4.690 4.293 0.397 RESID 115 (N): CA 53.476 53.476 55.661 -2.185 RESID 115 (N): CB 39.073 39.073 37.353 1.720 RESID 116 (A): N 123.691 123.691 123.099 0.592 RESID 116 (A): HA 4.355 4.355 4.121 0.234 RESID 116 (A): CA 52.748 52.748 53.991 -1.243 RESID 116 (A): CB 19.559 19.559 19.021 0.538 RESID 116 (A): H 8.144 8.144 8.158 -0.014 RESID 117 (E): N 120.174 120.174 119.601 0.573 RESID 117 (E): HA 4.284 4.284 4.529 -0.245 RESID 117 (E): CA 56.731 56.731 55.545 1.186 RESID 117 (E): CB 29.944 29.944 30.891 -0.947 RESID 117 (E): H 8.234 8.234 8.157 0.077 N HA C CA CB H RESID 3 (M): 3.666 0.562 ----- -1.299 1.780 0.191 RESID 4 (G): 4.827 ----- ----- 0.838 ----- 0.081 RESID 5 (N): 7.571 0.428 ----- -0.321 1.924 -0.325 RESID 7 (Y): 8.656 0.426 ----- -0.824 2.330 0.496 RESID 8 (K): 8.761 0.116 ----- -0.623 2.418 0.269 RESID 9 (D): 3.498 -0.242 ----- 0.988 0.348 -0.149 RESID 10 (N): 1.580 0.000 ----- 0.564 0.219 -0.024 RESID 11 (A): 0.236 0.113 ----- 0.483 ----- 0.938 RESID 12 (Y): -1.127 -0.204 ----- 1.173 -1.697 0.336 RESID 13 (I): -8.706 0.494 ----- -0.486 1.088 0.294 RESID 14 (Y): -6.830 -0.091 ----- -0.939 1.054 -0.230 RESID 15 (I): -0.737 -0.563 ----- -0.041 0.083 0.543 RESID 16 (G): 1.082 ----- ----- -0.618 ----- 1.054 RESID 17 (N): -1.370 0.060 ----- -0.707 0.304 0.251 RESID 18 (L): -0.487 -0.766 ----- 0.334 -0.226 0.759 RESID 19 (N): 2.717 -0.244 ----- 0.440 -0.699 0.037 RESID 20 (R): 3.693 -0.096 ----- 0.538 -0.210 0.196 RESID 21 (E): 0.113 0.201 ----- -0.511 ----- 0.687 RESID 22 (L): -0.577 -0.059 ----- 1.202 -0.436 -0.015 RESID 23 (T): -0.296 -0.118 ----- 0.537 1.877 1.167 RESID 24 (E): 0.635 -0.404 ----- 2.178 ----- 1.593 RESID 25 (G): -2.194 ----- ----- 0.279 ----- 0.456 RESID 26 (D): -0.235 0.056 ----- 0.792 0.736 0.033 RESID 27 (I): -1.940 -0.187 ----- 0.013 -0.162 -0.143 RESID 28 (L): -1.185 -0.098 ----- 0.291 0.858 0.559 RESID 29 (T): 4.215 0.100 ----- 0.109 0.414 0.334 RESID 30 (V): -3.061 0.104 ----- -0.753 1.132 -0.386 RESID 31 (F): -3.389 -0.703 ----- 2.421 -1.741 0.118 RESID 32 (S): 2.093 1.257 ----- -1.163 0.744 -0.409 RESID 33 (E): 0.532 -1.745 ----- 1.623 ----- -1.148 RESID 34 (Y): -10.286 0.454 ----- -0.034 1.445 -1.259 RESID 35 (G): -3.325 ----- ----- 0.352 ----- -0.109 RESID 36 (V): -2.326 0.223 ----- -1.007 0.681 0.687 RESID 37 (P): ----- -0.203 ----- -0.532 -1.040 ----- RESID 38 (V): 3.374 0.148 ----- -1.420 0.199 0.992 RESID 39 (D): 0.107 0.140 ----- 0.602 -0.037 -0.333 RESID 40 (V): 5.669 -0.126 ----- 1.450 -0.723 -0.191 RESID 41 (I): 3.897 -0.113 ----- -0.388 0.653 0.663 RESID 42 (L): 0.528 -0.214 ----- 0.122 1.552 0.329 RESID 43 (S): 2.940 -0.408 ----- 0.305 -1.275 -0.556 RESID 44 (R): 1.359 -0.174 ----- -0.367 0.226 -0.387 RESID 45 (D): 0.840 -0.303 ----- 1.258 1.059 -0.142 RESID 46 (E): 1.611 -0.133 ----- 0.849 0.383 0.351 RESID 47 (N): -1.168 0.272 ----- -0.458 1.124 -0.274 RESID 48 (T): -2.460 -0.096 ----- 0.302 0.831 0.929 RESID 49 (G): 0.266 ----- ----- 0.089 ----- -0.066 RESID 50 (E): 1.502 -0.263 ----- 1.078 0.452 -0.242 RESID 51 (S): 1.460 -0.261 ----- 0.726 0.583 0.797 RESID 52 (Q): -3.643 0.490 ----- 0.928 -0.558 0.612 RESID 53 (G): 0.312 ----- ----- 1.205 ----- 0.562 RESID 54 (F): -1.767 -0.096 ----- 1.137 0.030 0.351 RESID 55 (A): 1.332 0.557 ----- -1.865 2.793 0.713 RESID 56 (Y): -2.760 0.396 ----- -1.048 1.649 0.115 RESID 57 (L): 0.108 0.322 ----- 0.433 ----- -0.263 RESID 58 (K): 2.069 0.094 ----- -0.410 1.527 0.009 RESID 59 (Y): -0.227 0.439 ----- 1.017 ----- 0.302 RESID 60 (E): 0.476 -0.022 ----- 0.510 1.492 1.208 RESID 61 (D): 0.642 -0.019 ----- -1.415 0.579 -0.147 RESID 62 (Q): 6.160 0.071 ----- -0.005 -1.098 0.352 RESID 63 (R): 1.911 -0.429 ----- -0.323 ----- 0.401 RESID 64 (S): 1.925 -0.477 ----- 2.086 ----- -0.408 RESID 65 (T): -5.461 -0.386 ----- 0.983 0.351 0.022 RESID 66 (I): 0.757 -0.142 ----- -0.561 1.148 -0.746 RESID 67 (L): -6.972 -0.190 ----- -0.614 0.390 -0.408 RESID 68 (A): 0.232 -0.162 ----- 0.647 1.236 0.488 RESID 69 (V): -0.251 -0.393 ----- 0.213 0.813 0.402 RESID 70 (D): -2.023 -0.448 ----- 0.874 -1.162 -0.037 RESID 71 (N): -5.986 0.586 ----- 0.487 3.227 -0.582 RESID 72 (L): 0.096 0.420 ----- 0.013 0.805 0.725 RESID 73 (N): -0.399 -0.231 ----- 2.943 1.003 -1.194 RESID 74 (G): 2.700 ----- ----- 0.876 ----- 0.948 RESID 75 (F): -0.588 -0.116 ----- 1.923 2.005 0.893 RESID 76 (K): -0.960 0.336 ----- 0.592 1.419 -0.545 RESID 77 (I): -2.721 0.285 ----- -0.035 -0.303 -0.433 RESID 78 (G): ----- ----- ----- 1.869 ----- ----- RESID 79 (G): ----- ----- ----- 0.450 ----- ----- RESID 80 (R): -1.332 -0.051 ----- 0.713 0.205 -0.323 RESID 81 (A): 2.765 -0.511 ----- 0.236 -0.905 0.418 RESID 82 (L): 5.402 -0.140 ----- 1.623 -0.418 0.422 RESID 83 (K): 0.904 0.352 ----- -0.403 0.586 -0.581 RESID 84 (I): -1.003 0.511 ----- -0.285 2.388 0.187 RESID 85 (D): -2.790 0.198 ----- -0.112 1.167 0.156 RESID 86 (H): -0.962 -0.171 ----- 1.630 0.221 0.249 RESID 87 (T): -2.401 0.214 ----- 0.331 -0.149 -0.512 RESID 88 (F): -5.499 -0.493 ----- 2.775 0.953 -0.360 RESID 89 (Y): 1.038 -0.002 ----- 0.362 0.922 0.805 RESID 90 (R): -1.445 -0.125 ----- 0.290 0.863 -0.635 RESID 91 (P): ----- -0.116 ----- 0.261 -0.415 ----- RESID 94 (S): ----- 0.185 ----- -1.044 0.817 ----- RESID 95 (L): ----- 0.577 ----- -2.278 1.073 ----- RESID 97 (K): ----- -0.087 ----- -0.162 1.078 ----- RESID 98 (Y): -0.736 0.015 ----- -0.956 -1.061 -0.790 RESID 99 (Y): -1.435 0.457 ----- -4.298 0.065 0.108 RESID 100 (E): 4.623 0.270 ----- -2.315 ----- -0.603 RESID 101 (A): 3.909 0.351 ----- -1.458 1.264 0.185 RESID 102 (V): 0.965 0.648 ----- -2.571 1.113 0.816 RESID 103 (K): 9.103 -0.120 ----- 0.906 -0.224 0.143 RESID 104 (E): 1.924 -0.083 ----- -0.704 0.046 0.235 RESID 105 (E): 2.528 0.190 ----- -2.008 0.683 0.645 RESID 106 (L): 3.374 0.276 ----- -2.273 0.617 0.202 RESID 107 (D): 4.257 0.044 ----- 1.399 0.968 0.210 RESID 108 (R): 2.099 0.254 ----- -2.139 1.432 0.615 RESID 109 (D): 0.460 ----- ----- -1.877 ----- 0.477 RESID 110 (I): 0.563 0.447 ----- -2.000 0.579 -0.081 RESID 111 (V): 4.331 0.311 ----- -2.117 0.446 0.589 RESID 112 (S): ----- -0.137 ----- 1.062 -1.503 ----- RESID 114 (N): ----- -0.157 ----- 1.293 -1.973 ----- RESID 115 (N): ----- 0.397 ----- -2.185 1.720 ----- RESID 116 (A): 0.592 0.234 ----- -1.243 0.538 -0.014 RESID 117 (E): 0.573 -0.245 ----- 1.186 -0.947 0.077 DATA CS_STAT_INFO N RMS: 3.401 ppm Count: 100 Average Difference: -0.425 +/- 3.392 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 117 Average Difference: -0.046 +/- 0.407 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: 1.229 ppm Count: 111 Average Difference: -0.036 +/- 1.234 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 92 Average Difference: -0.534 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 100 Average Difference: -0.147 +/- 0.540 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.287 0.048 RESID 2 (A): CA 53.634 53.634 52.918 0.716 RESID 2 (A): CB 19.441 19.441 19.077 0.364 RESID 3 (M): N 120.791 120.791 116.191 4.600 RESID 3 (M): HA 4.499 4.499 4.152 0.347 RESID 3 (M): CA 55.772 55.772 55.091 0.681 RESID 3 (M): CB 32.968 32.968 31.445 1.523 RESID 3 (M): H 8.636 8.636 8.131 0.505 RESID 4 (G): N 109.879 109.879 108.553 1.326 RESID 4 (G): CA 45.531 45.531 45.165 0.366 RESID 4 (G): H 8.391 8.391 8.747 -0.356 RESID 5 (N): N 124.309 124.309 119.208 5.101 RESID 5 (N): HA 4.661 4.661 4.713 -0.052 RESID 5 (N): CA 53.419 53.419 53.350 0.069 RESID 5 (N): CB 39.059 39.059 38.917 0.142 RESID 5 (N): H 7.954 7.954 8.687 -0.733 RESID 7 (Y): N 120.088 120.088 115.749 4.339 RESID 7 (Y): HA 4.463 4.463 4.176 0.287 RESID 7 (Y): CA 58.098 58.098 58.360 -0.262 RESID 7 (Y): CB 38.252 38.252 35.906 2.346 RESID 7 (Y): H 8.013 8.013 7.991 0.022 RESID 8 (K): N 121.766 121.766 116.221 5.545 RESID 8 (K): HA 4.174 4.174 4.032 0.142 RESID 8 (K): CA 56.835 56.835 56.801 0.034 RESID 8 (K): CB 32.997 32.997 32.703 0.294 RESID 8 (K): H 7.845 7.845 7.728 0.117 RESID 9 (D): N 119.739 119.739 120.455 -0.716 RESID 9 (D): HA 4.477 4.477 4.664 -0.187 RESID 9 (D): CA 54.660 54.660 53.627 1.033 RESID 9 (D): CB 41.100 41.100 41.369 -0.269 RESID 9 (D): H 8.043 8.043 8.480 -0.437 RESID 10 (N): N 119.260 119.260 120.647 -1.387 RESID 10 (N): HA 4.875 4.875 4.526 0.349 RESID 10 (N): CA 53.255 53.255 53.091 0.164 RESID 10 (N): CB 39.105 39.105 37.326 1.779 RESID 10 (N): H 8.174 8.174 8.644 -0.470 RESID 11 (A): N 122.869 122.869 123.543 -0.674 RESID 11 (A): HA 4.544 4.544 4.431 0.113 RESID 11 (A): CA 52.866 52.866 51.534 1.332 RESID 11 (A): H 8.299 8.299 7.642 0.657 RESID 12 (Y): N 117.351 117.351 117.069 0.282 RESID 12 (Y): HA 5.220 5.220 4.881 0.339 RESID 12 (Y): CA 57.621 57.621 57.085 0.536 RESID 12 (Y): CB 41.631 41.631 43.554 -1.923 RESID 12 (Y): H 8.340 8.340 8.043 0.297 RESID 13 (I): N 112.184 112.184 121.101 -8.917 RESID 13 (I): HA 5.052 5.052 4.617 0.435 RESID 13 (I): CA 59.995 59.995 60.991 -0.996 RESID 13 (I): CB 40.418 40.418 38.833 1.585 RESID 13 (I): H 9.216 9.216 8.719 0.497 RESID 14 (Y): N 123.504 123.504 130.259 -6.755 RESID 14 (Y): HA 4.690 4.690 4.809 -0.119 RESID 14 (Y): CA 56.688 56.688 58.723 -2.035 RESID 14 (Y): CB 40.564 40.564 38.825 1.739 RESID 14 (Y): H 9.086 9.086 9.492 -0.406 RESID 15 (I): N 127.611 127.611 129.372 -1.761 RESID 15 (I): HA 4.288 4.288 4.965 -0.677 RESID 15 (I): CA 59.654 59.654 60.142 -0.488 RESID 15 (I): CB 40.260 40.260 38.497 1.763 RESID 15 (I): H 8.448 8.448 7.749 0.699 RESID 16 (G): N 112.660 112.660 112.446 0.214 RESID 16 (G): CA 43.240 43.240 43.538 -0.298 RESID 16 (G): H 9.438 9.438 8.172 1.266 RESID 17 (N): N 114.980 114.980 116.515 -1.535 RESID 17 (N): HA 4.439 4.439 4.336 0.103 RESID 17 (N): CA 53.251 53.251 54.033 -0.782 RESID 17 (N): CB 38.259 38.259 37.962 0.298 RESID 17 (N): H 8.497 8.497 8.624 -0.127 RESID 18 (L): N 115.182 115.182 113.869 1.313 RESID 18 (L): HA 4.068 4.068 4.602 -0.534 RESID 18 (L): CA 54.073 54.073 53.701 0.372 RESID 18 (L): CB 42.912 42.912 43.322 -0.410 RESID 18 (L): H 7.859 7.859 7.330 0.529 RESID 19 (N): N 122.392 122.392 118.456 3.936 RESID 19 (N): HA 4.464 4.464 4.618 -0.154 RESID 19 (N): CA 54.087 54.087 52.651 1.436 RESID 19 (N): CB 38.703 38.703 39.787 -1.084 RESID 19 (N): H 8.727 8.727 8.790 -0.063 RESID 20 (R): N 126.283 126.283 126.508 -0.225 RESID 20 (R): HA 3.937 3.937 3.987 -0.050 RESID 20 (R): CA 58.719 58.719 58.359 0.360 RESID 20 (R): CB 29.719 29.719 29.341 0.378 RESID 20 (R): H 8.940 8.940 8.727 0.213 RESID 21 (E): N 117.166 117.166 119.235 -2.069 RESID 21 (E): HA 4.321 4.321 4.107 0.214 RESID 21 (E): CA 56.778 56.778 57.396 -0.618 RESID 21 (E): H 8.867 8.867 7.918 0.949 RESID 22 (L): N 119.643 119.643 120.183 -0.540 RESID 22 (L): HA 4.540 4.540 4.355 0.185 RESID 22 (L): CA 55.505 55.505 55.057 0.448 RESID 22 (L): CB 42.251 42.251 42.051 0.200 RESID 22 (L): H 7.324 7.324 7.644 -0.321 RESID 23 (T): N 114.564 114.564 113.728 0.836 RESID 23 (T): HA 4.483 4.483 4.545 -0.062 RESID 23 (T): CA 60.155 60.155 59.712 0.442 RESID 23 (T): CB 73.000 73.000 71.311 1.689 RESID 23 (T): H 9.483 9.483 8.505 0.978 RESID 24 (E): N 120.458 120.458 121.018 -0.560 RESID 24 (E): HA 3.604 3.604 4.059 -0.455 RESID 24 (E): CA 62.158 62.158 60.590 1.568 RESID 24 (E): H 10.410 10.410 9.008 1.402 RESID 25 (G): N 105.261 105.261 106.686 -1.425 RESID 25 (G): CA 47.219 47.219 46.940 0.279 RESID 25 (G): H 8.402 8.402 8.440 -0.038 RESID 26 (D): N 122.820 122.820 123.084 -0.264 RESID 26 (D): HA 4.515 4.515 4.453 0.062 RESID 26 (D): CA 58.005 58.005 57.181 0.824 RESID 26 (D): CB 41.261 41.261 40.500 0.761 RESID 26 (D): H 7.539 7.539 7.571 -0.032 RESID 27 (I): N 118.686 118.686 120.636 -1.950 RESID 27 (I): HA 3.609 3.609 3.819 -0.210 RESID 27 (I): CA 65.348 65.348 65.352 -0.004 RESID 27 (I): CB 37.789 37.789 37.940 -0.150 RESID 27 (I): H 7.832 7.832 7.962 -0.130 RESID 28 (L): N 119.737 119.737 120.361 -0.624 RESID 28 (L): HA 3.790 3.790 3.895 -0.105 RESID 28 (L): CA 59.040 59.040 58.823 0.217 RESID 28 (L): CB 42.520 42.520 41.510 1.010 RESID 28 (L): H 8.731 8.731 7.775 0.956 RESID 29 (T): N 119.509 119.509 114.853 4.656 RESID 29 (T): HA 4.045 4.045 4.004 0.041 RESID 29 (T): CA 67.196 67.196 66.786 0.410 RESID 29 (T): CB 69.194 69.194 68.787 0.407 RESID 29 (T): H 8.251 8.251 7.860 0.391 RESID 30 (V): N 117.974 117.974 121.147 -3.173 RESID 30 (V): HA 3.869 3.869 3.806 0.063 RESID 30 (V): CA 65.727 65.727 66.178 -0.451 RESID 30 (V): CB 32.912 32.912 32.082 0.830 RESID 30 (V): H 7.627 7.627 7.996 -0.369 RESID 31 (F): N 113.937 113.937 116.323 -2.386 RESID 31 (F): HA 3.908 3.908 4.864 -0.957 RESID 31 (F): CA 62.044 62.044 59.505 2.539 RESID 31 (F): CB 37.217 37.217 39.478 -2.261 RESID 31 (F): H 8.903 8.903 8.725 0.178 RESID 32 (S): N 118.854 118.854 117.756 1.098 RESID 32 (S): HA 5.405 5.405 4.094 1.311 RESID 32 (S): CA 61.282 61.282 61.870 -0.588 RESID 32 (S): CB 64.055 64.055 62.077 1.978 RESID 32 (S): H 8.024 8.024 8.778 -0.754 RESID 33 (E): N 121.203 121.203 120.508 0.695 RESID 33 (E): HA 2.246 2.246 4.012 -1.766 RESID 33 (E): CA 59.596 59.596 57.387 2.209 RESID 33 (E): H 6.935 6.935 8.046 -1.111 RESID 34 (Y): N 108.039 108.039 120.364 -12.325 RESID 34 (Y): HA 4.953 4.953 4.648 0.305 RESID 34 (Y): CA 57.226 57.226 57.096 0.130 RESID 34 (Y): CB 38.821 38.821 37.928 0.893 RESID 34 (Y): H 6.254 6.254 7.485 -1.231 RESID 35 (G): N 103.601 103.601 107.771 -4.170 RESID 35 (G): CA 44.594 44.594 45.040 -0.446 RESID 35 (G): H 7.247 7.247 7.602 -0.355 RESID 36 (V): N 120.482 120.482 122.910 -2.428 RESID 36 (V): HA 4.537 4.537 4.223 0.314 RESID 36 (V): CA 59.942 59.942 60.065 -0.123 RESID 36 (V): CB 33.989 33.989 32.753 1.236 RESID 36 (V): H 8.549 8.549 7.726 0.823 RESID 37 (P): HA 4.543 4.543 4.653 -0.110 RESID 37 (P): CA 62.043 62.043 62.182 -0.140 RESID 37 (P): CB 31.531 31.531 32.574 -1.043 RESID 38 (V): N 118.566 118.566 114.459 4.107 RESID 38 (V): HA 4.439 4.439 4.316 0.123 RESID 38 (V): CA 61.064 61.064 62.248 -1.184 RESID 38 (V): CB 32.842 32.842 32.441 0.401 RESID 38 (V): H 9.099 9.099 8.121 0.978 RESID 39 (D): N 118.912 118.912 119.025 -0.113 RESID 39 (D): HA 4.920 4.920 4.800 0.120 RESID 39 (D): CA 54.860 54.860 54.260 0.600 RESID 39 (D): CB 44.441 44.441 44.711 -0.270 RESID 39 (D): H 7.300 7.300 7.591 -0.291 RESID 40 (V): N 123.365 123.365 122.476 0.889 RESID 40 (V): HA 4.759 4.759 4.367 0.392 RESID 40 (V): CA 61.259 61.259 61.255 0.004 RESID 40 (V): CB 34.464 34.464 34.042 0.422 RESID 40 (V): H 8.052 8.052 8.336 -0.284 RESID 41 (I): N 127.951 127.951 128.565 -0.614 RESID 41 (I): HA 4.361 4.361 4.395 -0.034 RESID 41 (I): CA 60.204 60.204 60.398 -0.194 RESID 41 (I): CB 41.220 41.220 39.795 1.425 RESID 41 (I): H 9.031 9.031 9.166 -0.135 RESID 42 (L): N 130.034 130.034 128.521 1.513 RESID 42 (L): HA 4.415 4.415 4.548 -0.133 RESID 42 (L): CA 53.832 53.832 53.513 0.320 RESID 42 (L): CB 44.353 44.353 43.279 1.074 RESID 42 (L): H 8.935 8.935 8.665 0.270 RESID 43 (S): N 121.977 121.977 119.865 2.112 RESID 43 (S): HA 4.092 4.092 4.513 -0.421 RESID 43 (S): CA 59.298 59.298 59.603 -0.305 RESID 43 (S): CB 62.879 62.879 63.498 -0.619 RESID 43 (S): H 8.088 8.088 8.169 -0.081 RESID 44 (R): N 125.852 125.852 122.310 3.542 RESID 44 (R): HA 4.906 4.906 4.597 0.309 RESID 44 (R): CA 54.363 54.363 54.905 -0.542 RESID 44 (R): CB 34.095 34.095 32.861 1.234 RESID 44 (R): H 8.081 8.081 8.205 -0.124 RESID 45 (D): N 123.150 123.150 120.602 2.548 RESID 45 (D): HA 4.425 4.425 4.669 -0.244 RESID 45 (D): CA 54.728 54.728 52.881 1.847 RESID 45 (D): CB 43.318 43.318 40.723 2.595 RESID 45 (D): H 8.594 8.594 8.656 -0.062 RESID 46 (E): N 127.786 127.786 124.479 3.307 RESID 46 (E): HA 4.048 4.048 4.047 0.001 RESID 46 (E): CA 59.018 59.018 58.398 0.620 RESID 46 (E): CB 29.870 29.870 29.623 0.247 RESID 46 (E): H 9.250 9.250 8.821 0.429 RESID 47 (N): N 116.105 116.105 116.360 -0.255 RESID 47 (N): HA 4.825 4.825 4.579 0.246 RESID 47 (N): CA 55.321 55.321 55.449 -0.128 RESID 47 (N): CB 39.927 39.927 38.899 1.028 RESID 47 (N): H 8.857 8.857 8.950 -0.093 RESID 48 (T): N 108.395 108.395 111.330 -2.935 RESID 48 (T): HA 4.461 4.461 4.446 0.015 RESID 48 (T): CA 61.883 61.883 62.409 -0.526 RESID 48 (T): CB 71.194 71.194 70.238 0.956 RESID 48 (T): H 8.539 8.539 7.763 0.776 RESID 49 (G): N 110.910 110.910 110.390 0.520 RESID 49 (G): CA 45.706 45.706 44.800 0.906 RESID 49 (G): H 8.293 8.293 7.588 0.705 RESID 50 (E): N 120.328 120.328 118.763 1.565 RESID 50 (E): HA 4.162 4.162 4.210 -0.048 RESID 50 (E): CA 56.540 56.540 55.884 0.656 RESID 50 (E): CB 30.948 30.948 30.222 0.726 RESID 50 (E): H 7.854 7.854 8.112 -0.258 RESID 51 (S): N 117.235 117.235 115.999 1.236 RESID 51 (S): HA 4.391 4.391 4.342 0.049 RESID 51 (S): CA 58.361 58.361 59.099 -0.738 RESID 51 (S): CB 64.438 64.438 63.549 0.889 RESID 51 (S): H 8.950 8.950 8.433 0.517 RESID 52 (Q): N 122.996 122.996 123.160 -0.164 RESID 52 (Q): HA 4.516 4.516 4.440 0.076 RESID 52 (Q): CA 55.406 55.406 56.444 -1.038 RESID 52 (Q): CB 29.624 29.624 28.985 0.639 RESID 52 (Q): H 8.929 8.929 8.313 0.616 RESID 53 (G): N 106.139 106.139 106.536 -0.397 RESID 53 (G): CA 46.434 46.434 44.303 2.131 RESID 53 (G): H 8.876 8.876 8.417 0.459 RESID 54 (F): N 112.294 112.294 118.430 -6.136 RESID 54 (F): HA 5.436 5.436 5.369 0.067 RESID 54 (F): CA 55.464 55.464 54.922 0.542 RESID 54 (F): CB 41.207 41.207 42.598 -1.391 RESID 54 (F): H 6.938 6.938 7.093 -0.155 RESID 55 (A): N 121.935 121.935 121.496 0.439 RESID 55 (A): HA 5.051 5.051 4.640 0.411 RESID 55 (A): CA 49.517 49.517 50.874 -1.357 RESID 55 (A): CB 24.966 24.966 22.507 2.459 RESID 55 (A): H 9.098 9.098 8.074 1.024 RESID 56 (Y): N 114.799 114.799 118.406 -3.607 RESID 56 (Y): HA 5.652 5.652 5.326 0.326 RESID 56 (Y): CA 56.128 56.128 55.848 0.280 RESID 56 (Y): CB 42.405 42.405 40.531 1.874 RESID 56 (Y): H 8.572 8.572 8.937 -0.365 RESID 57 (L): N 123.129 123.129 120.379 2.750 RESID 57 (L): HA 5.100 5.100 5.296 -0.196 RESID 57 (L): CA 54.552 54.552 53.539 1.013 RESID 57 (L): H 8.600 8.600 8.899 -0.299 RESID 58 (K): N 126.556 126.556 122.263 4.293 RESID 58 (K): HA 4.553 4.553 4.089 0.464 RESID 58 (K): CA 54.518 54.518 54.551 -0.033 RESID 58 (K): CB 36.254 36.254 34.490 1.764 RESID 58 (K): H 8.389 8.389 8.150 0.239 RESID 59 (Y): N 126.761 126.761 122.751 4.010 RESID 59 (Y): HA 5.061 5.061 4.730 0.331 RESID 59 (Y): CA 58.271 58.271 55.886 2.385 RESID 59 (Y): H 9.035 9.035 7.803 1.232 RESID 60 (E): N 120.097 120.097 120.347 -0.250 RESID 60 (E): HA 3.890 3.890 4.195 -0.305 RESID 60 (E): CA 59.244 59.244 57.624 1.620 RESID 60 (E): CB 31.145 31.145 30.349 0.796 RESID 60 (E): H 8.796 8.796 8.816 -0.020 RESID 61 (D): N 117.697 117.697 117.451 0.246 RESID 61 (D): HA 4.842 4.842 4.999 -0.157 RESID 61 (D): CA 51.550 51.550 53.300 -1.750 RESID 61 (D): CB 43.258 43.258 42.548 0.709 RESID 61 (D): H 8.006 8.006 8.194 -0.188 RESID 62 (Q): N 126.321 126.321 121.323 4.998 RESID 62 (Q): HA 4.223 4.223 3.547 0.676 RESID 62 (Q): CA 58.637 58.637 58.780 -0.143 RESID 62 (Q): CB 27.994 27.994 28.409 -0.415 RESID 62 (Q): H 9.053 9.053 8.874 0.179 RESID 63 (R): N 121.086 121.086 119.162 1.924 RESID 63 (R): HA 3.654 3.654 3.912 -0.258 RESID 63 (R): CA 58.971 58.971 59.385 -0.414 RESID 63 (R): H 8.960 8.960 8.534 0.426 RESID 64 (S): N 114.891 114.891 113.339 1.552 RESID 64 (S): HA 3.704 3.704 4.207 -0.503 RESID 64 (S): CA 63.589 63.589 61.761 1.828 RESID 64 (S): H 8.143 8.143 7.828 0.315 RESID 65 (T): N 111.019 111.019 117.123 -6.104 RESID 65 (T): HA 3.765 3.765 4.109 -0.344 RESID 65 (T): CA 66.198 66.198 65.612 0.586 RESID 65 (T): CB 68.461 68.461 67.889 0.572 RESID 65 (T): H 7.633 7.633 7.257 0.376 RESID 66 (I): N 123.242 123.242 122.593 0.649 RESID 66 (I): HA 3.673 3.673 3.707 -0.034 RESID 66 (I): CA 64.506 64.506 65.128 -0.622 RESID 66 (I): CB 38.668 38.668 37.604 1.064 RESID 66 (I): H 6.648 6.648 7.440 -0.792 RESID 67 (L): N 113.375 113.375 120.211 -6.836 RESID 67 (L): HA 3.627 3.627 3.873 -0.246 RESID 67 (L): CA 57.678 57.678 58.190 -0.512 RESID 67 (L): CB 41.866 41.866 41.681 0.185 RESID 67 (L): H 6.899 6.899 8.025 -1.126 RESID 68 (A): N 120.327 120.327 120.671 -0.344 RESID 68 (A): HA 3.406 3.406 3.562 -0.156 RESID 68 (A): CA 55.643 55.643 54.964 0.679 RESID 68 (A): CB 19.395 19.395 18.350 1.045 RESID 68 (A): H 8.201 8.201 8.177 0.024 RESID 69 (V): N 118.977 118.977 119.356 -0.379 RESID 69 (V): HA 3.221 3.221 3.567 -0.346 RESID 69 (V): CA 67.039 67.039 66.803 0.236 RESID 69 (V): CB 31.896 31.896 31.368 0.528 RESID 69 (V): H 8.235 8.235 8.235 0.000 RESID 70 (D): N 116.894 116.894 118.596 -1.702 RESID 70 (D): HA 3.941 3.941 4.407 -0.466 RESID 70 (D): CA 57.576 57.576 56.756 0.820 RESID 70 (D): CB 39.037 39.037 40.258 -1.221 RESID 70 (D): H 8.152 8.152 7.754 0.398 RESID 71 (N): N 110.936 110.936 116.842 -5.906 RESID 71 (N): HA 5.009 5.009 4.439 0.570 RESID 71 (N): CA 55.710 55.710 55.356 0.353 RESID 71 (N): CB 42.091 42.091 38.869 3.222 RESID 71 (N): H 7.562 7.562 7.892 -0.330 RESID 72 (L): N 116.460 116.460 115.372 1.088 RESID 72 (L): HA 4.686 4.686 4.501 0.185 RESID 72 (L): CA 54.411 54.411 54.114 0.297 RESID 72 (L): CB 42.477 42.477 42.279 0.198 RESID 72 (L): H 8.406 8.406 7.845 0.561 RESID 73 (N): N 118.618 118.618 119.529 -0.911 RESID 73 (N): HA 4.419 4.419 4.647 -0.228 RESID 73 (N): CA 56.716 56.716 54.011 2.705 RESID 73 (N): CB 39.452 39.452 37.988 1.464 RESID 73 (N): H 6.956 6.956 8.255 -1.299 RESID 74 (G): N 116.095 116.095 113.489 2.606 RESID 74 (G): CA 45.912 45.912 44.924 0.988 RESID 74 (G): H 9.379 9.379 8.318 1.061 RESID 75 (F): N 123.354 123.354 123.573 -0.219 RESID 75 (F): HA 4.311 4.311 4.677 -0.366 RESID 75 (F): CA 58.979 58.979 55.713 3.266 RESID 75 (F): CB 41.709 41.709 40.143 1.566 RESID 75 (F): H 8.211 8.211 7.582 0.629 RESID 76 (K): N 127.267 127.267 126.456 0.811 RESID 76 (K): HA 4.598 4.598 4.136 0.462 RESID 76 (K): CA 56.529 56.529 55.856 0.673 RESID 76 (K): CB 33.073 33.073 33.206 -0.133 RESID 76 (K): H 7.648 7.648 8.464 -0.816 RESID 77 (I): N 121.576 121.576 122.587 -1.011 RESID 77 (I): HA 4.406 4.406 3.930 0.476 RESID 77 (I): CA 60.214 60.214 60.763 -0.549 RESID 77 (I): CB 40.048 40.048 40.129 -0.081 RESID 77 (I): H 8.100 8.100 8.582 -0.482 RESID 78 (G): CA 47.118 47.118 45.271 1.847 RESID 79 (G): CA 45.171 45.171 44.788 0.383 RESID 80 (R): N 119.377 119.377 121.622 -2.245 RESID 80 (R): HA 4.650 4.650 4.594 0.056 RESID 80 (R): CA 54.849 54.849 54.072 0.777 RESID 80 (R): CB 33.411 33.411 32.904 0.507 RESID 80 (R): H 7.379 7.379 7.439 -0.060 RESID 81 (A): N 126.782 126.782 127.176 -0.394 RESID 81 (A): HA 4.137 4.137 4.404 -0.267 RESID 81 (A): CA 51.454 51.454 50.715 0.738 RESID 81 (A): CB 19.131 19.131 19.593 -0.462 RESID 81 (A): H 8.734 8.734 8.411 0.323 RESID 82 (L): N 125.769 125.769 121.658 4.111 RESID 82 (L): HA 4.390 4.390 4.827 -0.437 RESID 82 (L): CA 56.196 56.196 54.469 1.727 RESID 82 (L): CB 43.362 43.362 42.743 0.619 RESID 82 (L): H 8.736 8.736 8.211 0.525 RESID 83 (K): N 123.851 123.851 121.222 2.629 RESID 83 (K): HA 5.005 5.005 4.669 0.336 RESID 83 (K): CA 54.790 54.790 54.948 -0.158 RESID 83 (K): CB 34.212 34.212 34.419 -0.207 RESID 83 (K): H 7.838 7.838 8.840 -1.002 RESID 84 (I): N 125.629 125.629 126.435 -0.806 RESID 84 (I): HA 5.576 5.576 4.950 0.626 RESID 84 (I): CA 58.513 58.513 58.983 -0.470 RESID 84 (I): CB 40.310 40.310 37.499 2.811 RESID 84 (I): H 8.727 8.727 8.642 0.085 RESID 85 (D): N 124.427 124.427 127.900 -3.473 RESID 85 (D): HA 5.094 5.094 4.848 0.246 RESID 85 (D): CA 52.697 52.697 52.791 -0.094 RESID 85 (D): CB 45.574 45.574 44.432 1.141 RESID 85 (D): H 8.960 8.960 8.511 0.449 RESID 86 (H): N 121.356 121.356 121.837 -0.481 RESID 86 (H): HA 4.635 4.635 4.937 -0.302 RESID 86 (H): CA 58.158 58.158 56.741 1.417 RESID 86 (H): CB 31.368 31.368 30.787 0.581 RESID 86 (H): H 8.783 8.783 8.342 0.441 RESID 87 (T): N 114.331 114.331 115.488 -1.157 RESID 87 (T): HA 4.691 4.691 4.653 0.038 RESID 87 (T): CA 60.890 60.890 59.822 1.068 RESID 87 (T): CB 70.215 70.215 70.771 -0.556 RESID 87 (T): H 8.032 8.032 8.893 -0.861 RESID 88 (F): N 118.673 118.673 125.370 -6.697 RESID 88 (F): HA 4.305 4.305 4.657 -0.352 RESID 88 (F): CA 58.926 58.926 57.584 1.342 RESID 88 (F): CB 39.673 39.673 39.004 0.669 RESID 88 (F): H 8.233 8.233 8.933 -0.700 RESID 89 (Y): N 124.182 124.182 123.168 1.014 RESID 89 (Y): HA 4.193 4.193 4.148 0.045 RESID 89 (Y): CA 58.510 58.510 59.465 -0.956 RESID 89 (Y): CB 39.993 39.993 38.681 1.312 RESID 89 (Y): H 8.246 8.246 7.617 0.629 RESID 90 (R): N 125.111 125.111 127.401 -2.290 RESID 90 (R): HA 4.219 4.219 4.390 -0.171 RESID 90 (R): CA 52.511 52.511 52.144 0.367 RESID 90 (R): CB 31.298 31.298 30.561 0.737 RESID 90 (R): H 7.223 7.223 7.938 -0.715 RESID 91 (P): HA 4.028 4.028 3.908 0.120 RESID 91 (P): CA 62.759 62.759 63.254 -0.495 RESID 91 (P): CB 32.074 32.074 31.612 0.462 RESID 94 (S): HA 4.466 4.466 4.573 -0.107 RESID 94 (S): CA 58.273 58.273 57.706 0.567 RESID 94 (S): CB 63.656 63.656 65.405 -1.749 RESID 95 (L): HA 4.369 4.369 4.418 -0.049 RESID 95 (L): CA 55.482 55.482 54.071 1.411 RESID 95 (L): CB 42.350 42.350 41.303 1.047 RESID 97 (K): HA 4.197 4.197 4.097 0.100 RESID 97 (K): CA 56.923 56.923 57.511 -0.588 RESID 97 (K): CB 32.936 32.936 30.440 2.496 RESID 98 (Y): N 120.486 120.486 114.122 6.364 RESID 98 (Y): HA 4.477 4.477 4.698 -0.221 RESID 98 (Y): CA 58.249 58.249 56.224 2.025 RESID 98 (Y): CB 38.659 38.659 38.450 0.209 RESID 98 (Y): H 7.979 7.979 8.170 -0.191 RESID 99 (Y): N 120.784 120.784 123.830 -3.046 RESID 99 (Y): HA 4.455 4.455 3.657 0.798 RESID 99 (Y): CA 58.281 58.281 60.932 -2.651 RESID 99 (Y): CB 38.902 38.902 38.053 0.849 RESID 99 (Y): H 7.918 7.918 8.377 -0.459 RESID 100 (E): N 122.033 122.033 118.440 3.593 RESID 100 (E): HA 4.171 4.171 3.908 0.263 RESID 100 (E): CA 56.766 56.766 58.594 -1.828 RESID 100 (E): H 8.055 8.055 8.673 -0.618 RESID 101 (A): N 124.629 124.629 120.493 4.136 RESID 101 (A): HA 4.283 4.283 4.105 0.178 RESID 101 (A): CA 52.795 52.795 53.734 -0.940 RESID 101 (A): CB 19.150 19.150 19.243 -0.093 RESID 101 (A): H 8.040 8.040 7.406 0.634 RESID 102 (V): N 119.031 119.031 118.550 0.481 RESID 102 (V): HA 4.039 4.039 3.733 0.306 RESID 102 (V): CA 62.675 62.675 62.599 0.076 RESID 102 (V): CB 32.610 32.610 31.782 0.828 RESID 102 (V): H 7.960 7.960 7.019 0.941 RESID 103 (K): N 124.562 124.562 123.423 1.139 RESID 103 (K): HA 4.258 4.258 3.896 0.362 RESID 103 (K): CA 56.797 56.797 57.699 -0.902 RESID 103 (K): CB 33.012 33.012 30.764 2.248 RESID 103 (K): H 8.207 8.207 8.608 -0.401 RESID 104 (E): N 121.722 121.722 116.771 4.951 RESID 104 (E): HA 4.263 4.263 4.386 -0.123 RESID 104 (E): CA 57.034 57.034 56.965 0.069 RESID 104 (E): CB 30.351 30.351 30.422 -0.071 RESID 104 (E): H 8.325 8.325 7.927 0.398 RESID 105 (E): N 121.479 121.479 120.140 1.339 RESID 105 (E): HA 4.264 4.264 4.149 0.115 RESID 105 (E): CA 56.802 56.802 58.995 -2.193 RESID 105 (E): CB 30.351 30.351 30.101 0.250 RESID 105 (E): H 8.288 8.288 7.922 0.366 RESID 106 (L): N 122.549 122.549 118.824 3.725 RESID 106 (L): HA 4.316 4.316 4.209 0.107 RESID 106 (L): CA 55.545 55.545 57.103 -1.558 RESID 106 (L): CB 42.538 42.538 41.630 0.908 RESID 106 (L): H 8.154 8.154 7.944 0.210 RESID 107 (D): N 120.656 120.656 116.075 4.581 RESID 107 (D): HA 4.587 4.587 4.749 -0.162 RESID 107 (D): CA 54.715 54.715 54.286 0.429 RESID 107 (D): CB 41.125 41.125 40.251 0.875 RESID 107 (D): H 8.273 8.273 8.265 0.008 RESID 108 (R): N 120.710 120.710 119.152 1.558 RESID 108 (R): HA 4.272 4.272 4.103 0.169 RESID 108 (R): CA 56.778 56.778 58.785 -2.007 RESID 108 (R): CB 30.835 30.835 29.796 1.039 RESID 108 (R): H 8.041 8.041 7.183 0.858 RESID 109 (D): N 120.647 120.647 118.021 2.626 RESID 109 (D): CA 54.862 54.862 53.569 1.292 RESID 109 (D): H 8.331 8.331 8.049 0.282 RESID 110 (I): N 120.220 120.220 120.942 -0.722 RESID 110 (I): HA 4.140 4.140 3.817 0.323 RESID 110 (I): CA 61.760 61.760 63.505 -1.745 RESID 110 (I): CB 38.643 38.643 38.215 0.428 RESID 110 (I): H 7.910 7.910 7.785 0.125 RESID 111 (V): N 122.698 122.698 117.492 5.206 RESID 111 (V): HA 4.095 4.095 3.622 0.473 RESID 111 (V): CA 62.982 62.982 66.304 -3.322 RESID 111 (V): CB 32.438 32.438 31.514 0.924 RESID 111 (V): H 8.018 8.018 7.977 0.041 RESID 112 (S): HA 4.439 4.439 4.215 0.224 RESID 112 (S): CA 58.581 58.581 60.041 -1.460 RESID 112 (S): CB 63.717 63.717 63.450 0.267 RESID 114 (N): HA 4.690 4.690 4.363 0.327 RESID 114 (N): CA 53.462 53.462 54.408 -0.946 RESID 114 (N): CB 39.073 39.073 37.978 1.095 RESID 115 (N): HA 4.690 4.690 4.718 -0.028 RESID 115 (N): CA 53.476 53.476 52.695 0.781 RESID 115 (N): CB 39.073 39.073 39.707 -0.634 RESID 116 (A): N 123.691 123.691 120.643 3.048 RESID 116 (A): HA 4.355 4.355 4.071 0.284 RESID 116 (A): CA 52.748 52.748 52.678 0.070 RESID 116 (A): CB 19.559 19.559 18.574 0.985 RESID 116 (A): H 8.144 8.144 7.569 0.575 RESID 117 (E): N 120.174 120.174 121.095 -0.921 RESID 117 (E): HA 4.284 4.284 3.985 0.299 RESID 117 (E): CA 56.731 56.731 56.253 0.478 RESID 117 (E): CB 29.944 29.944 29.836 0.108 RESID 117 (E): H 8.234 8.234 8.453 -0.219 N HA C CA CB H RESID 3 (M): 4.600 0.347 ----- 0.681 1.523 0.505 RESID 4 (G): 1.326 ----- ----- 0.366 ----- -0.356 RESID 5 (N): 5.101 -0.052 ----- 0.069 0.142 -0.733 RESID 7 (Y): 4.339 0.287 ----- -0.262 2.346 0.022 RESID 8 (K): 5.545 0.142 ----- 0.034 0.294 0.117 RESID 9 (D): -0.716 -0.187 ----- 1.033 -0.269 -0.437 RESID 10 (N): -1.387 0.349 ----- 0.164 1.779 -0.470 RESID 11 (A): -0.674 0.113 ----- 1.332 ----- 0.657 RESID 12 (Y): 0.282 0.339 ----- 0.536 -1.923 0.297 RESID 13 (I): -8.917 0.435 ----- -0.996 1.585 0.497 RESID 14 (Y): -6.755 -0.119 ----- -2.035 1.739 -0.406 RESID 15 (I): -1.761 -0.677 ----- -0.488 1.763 0.699 RESID 16 (G): 0.214 ----- ----- -0.298 ----- 1.266 RESID 17 (N): -1.535 0.103 ----- -0.782 0.298 -0.127 RESID 18 (L): 1.313 -0.534 ----- 0.372 -0.410 0.529 RESID 19 (N): 3.936 -0.154 ----- 1.436 -1.084 -0.063 RESID 20 (R): -0.225 -0.050 ----- 0.360 0.378 0.213 RESID 21 (E): -2.069 0.214 ----- -0.618 ----- 0.949 RESID 22 (L): -0.540 0.185 ----- 0.448 0.200 -0.321 RESID 23 (T): 0.836 -0.062 ----- 0.442 1.689 0.978 RESID 24 (E): -0.560 -0.455 ----- 1.568 ----- 1.402 RESID 25 (G): -1.425 ----- ----- 0.279 ----- -0.038 RESID 26 (D): -0.264 0.062 ----- 0.824 0.761 -0.032 RESID 27 (I): -1.950 -0.210 ----- -0.004 -0.150 -0.130 RESID 28 (L): -0.624 -0.105 ----- 0.217 1.010 0.956 RESID 29 (T): 4.656 0.041 ----- 0.410 0.407 0.391 RESID 30 (V): -3.173 0.063 ----- -0.451 0.830 -0.369 RESID 31 (F): -2.386 -0.957 ----- 2.539 -2.261 0.178 RESID 32 (S): 1.098 1.311 ----- -0.588 1.978 -0.754 RESID 33 (E): 0.695 -1.766 ----- 2.209 ----- -1.111 RESID 34 (Y): -12.325 0.305 ----- 0.130 0.893 -1.231 RESID 35 (G): -4.170 ----- ----- -0.446 ----- -0.355 RESID 36 (V): -2.428 0.314 ----- -0.123 1.236 0.823 RESID 37 (P): ----- -0.110 ----- -0.140 -1.043 ----- RESID 38 (V): 4.107 0.123 ----- -1.184 0.401 0.978 RESID 39 (D): -0.113 0.120 ----- 0.600 -0.270 -0.291 RESID 40 (V): 0.889 0.392 ----- 0.004 0.422 -0.284 RESID 41 (I): -0.614 -0.034 ----- -0.194 1.425 -0.135 RESID 42 (L): 1.513 -0.133 ----- 0.320 1.074 0.270 RESID 43 (S): 2.112 -0.421 ----- -0.305 -0.619 -0.081 RESID 44 (R): 3.542 0.309 ----- -0.542 1.234 -0.124 RESID 45 (D): 2.548 -0.244 ----- 1.847 2.595 -0.062 RESID 46 (E): 3.307 0.001 ----- 0.620 0.247 0.429 RESID 47 (N): -0.255 0.246 ----- -0.128 1.028 -0.093 RESID 48 (T): -2.935 0.015 ----- -0.526 0.956 0.776 RESID 49 (G): 0.520 ----- ----- 0.906 ----- 0.705 RESID 50 (E): 1.565 -0.048 ----- 0.656 0.726 -0.258 RESID 51 (S): 1.236 0.049 ----- -0.738 0.889 0.517 RESID 52 (Q): -0.164 0.076 ----- -1.038 0.639 0.616 RESID 53 (G): -0.397 ----- ----- 2.131 ----- 0.459 RESID 54 (F): -6.136 0.067 ----- 0.542 -1.391 -0.155 RESID 55 (A): 0.439 0.411 ----- -1.357 2.459 1.024 RESID 56 (Y): -3.607 0.326 ----- 0.280 1.874 -0.365 RESID 57 (L): 2.750 -0.196 ----- 1.013 ----- -0.299 RESID 58 (K): 4.293 0.464 ----- -0.033 1.764 0.239 RESID 59 (Y): 4.010 0.331 ----- 2.385 ----- 1.232 RESID 60 (E): -0.250 -0.305 ----- 1.620 0.796 -0.020 RESID 61 (D): 0.246 -0.157 ----- -1.750 0.709 -0.188 RESID 62 (Q): 4.998 0.676 ----- -0.143 -0.415 0.179 RESID 63 (R): 1.924 -0.258 ----- -0.414 ----- 0.426 RESID 64 (S): 1.552 -0.503 ----- 1.828 ----- 0.315 RESID 65 (T): -6.104 -0.344 ----- 0.586 0.572 0.376 RESID 66 (I): 0.649 -0.034 ----- -0.622 1.064 -0.792 RESID 67 (L): -6.836 -0.246 ----- -0.512 0.185 -1.126 RESID 68 (A): -0.344 -0.156 ----- 0.679 1.045 0.024 RESID 69 (V): -0.379 -0.346 ----- 0.236 0.528 0.000 RESID 70 (D): -1.702 -0.466 ----- 0.820 -1.221 0.398 RESID 71 (N): -5.906 0.570 ----- 0.353 3.222 -0.330 RESID 72 (L): 1.088 0.185 ----- 0.297 0.198 0.561 RESID 73 (N): -0.911 -0.228 ----- 2.705 1.464 -1.299 RESID 74 (G): 2.606 ----- ----- 0.988 ----- 1.061 RESID 75 (F): -0.219 -0.366 ----- 3.266 1.566 0.629 RESID 76 (K): 0.811 0.462 ----- 0.673 -0.133 -0.816 RESID 77 (I): -1.011 0.476 ----- -0.549 -0.081 -0.482 RESID 78 (G): ----- ----- ----- 1.847 ----- ----- RESID 79 (G): ----- ----- ----- 0.383 ----- ----- RESID 80 (R): -2.245 0.056 ----- 0.777 0.507 -0.060 RESID 81 (A): -0.394 -0.267 ----- 0.738 -0.462 0.323 RESID 82 (L): 4.111 -0.437 ----- 1.727 0.619 0.525 RESID 83 (K): 2.629 0.336 ----- -0.158 -0.207 -1.002 RESID 84 (I): -0.806 0.626 ----- -0.470 2.811 0.085 RESID 85 (D): -3.473 0.246 ----- -0.094 1.141 0.449 RESID 86 (H): -0.481 -0.302 ----- 1.417 0.581 0.441 RESID 87 (T): -1.157 0.038 ----- 1.068 -0.556 -0.861 RESID 88 (F): -6.697 -0.352 ----- 1.342 0.669 -0.700 RESID 89 (Y): 1.014 0.045 ----- -0.956 1.312 0.629 RESID 90 (R): -2.290 -0.171 ----- 0.367 0.737 -0.715 RESID 91 (P): ----- 0.120 ----- -0.495 0.462 ----- RESID 94 (S): ----- -0.107 ----- 0.567 -1.749 ----- RESID 95 (L): ----- -0.049 ----- 1.411 1.047 ----- RESID 97 (K): ----- 0.100 ----- -0.588 2.496 ----- RESID 98 (Y): 6.364 -0.221 ----- 2.025 0.209 -0.191 RESID 99 (Y): -3.046 0.798 ----- -2.651 0.849 -0.459 RESID 100 (E): 3.593 0.263 ----- -1.828 ----- -0.618 RESID 101 (A): 4.136 0.178 ----- -0.940 -0.093 0.634 RESID 102 (V): 0.481 0.306 ----- 0.076 0.828 0.941 RESID 103 (K): 1.139 0.362 ----- -0.902 2.248 -0.401 RESID 104 (E): 4.951 -0.123 ----- 0.069 -0.071 0.398 RESID 105 (E): 1.339 0.115 ----- -2.193 0.250 0.366 RESID 106 (L): 3.725 0.107 ----- -1.558 0.908 0.210 RESID 107 (D): 4.581 -0.162 ----- 0.429 0.875 0.008 RESID 108 (R): 1.558 0.169 ----- -2.007 1.039 0.858 RESID 109 (D): 2.626 ----- ----- 1.292 ----- 0.282 RESID 110 (I): -0.722 0.323 ----- -1.745 0.428 0.125 RESID 111 (V): 5.206 0.473 ----- -3.322 0.924 0.041 RESID 112 (S): ----- 0.224 ----- -1.460 0.267 ----- RESID 114 (N): ----- 0.327 ----- -0.946 1.095 ----- RESID 115 (N): ----- -0.028 ----- 0.781 -0.634 ----- RESID 116 (A): 3.048 0.284 ----- 0.070 0.985 0.575 RESID 117 (E): -0.921 0.299 ----- 0.478 0.108 -0.219 DATA CS_STAT_INFO N RMS: 3.293 ppm Count: 100 Average Difference: -0.171 +/- 3.305 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 117 Average Difference: -0.046 +/- 0.398 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: 1.152 ppm Count: 111 Average Difference: -0.169 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.195 ppm Count: 92 Average Difference: -0.637 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 100 Average Difference: -0.092 +/- 0.587 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.362 -0.027 RESID 2 (A): CA 53.634 53.634 52.313 1.321 RESID 2 (A): CB 19.441 19.441 19.465 -0.024 RESID 3 (M): N 120.791 120.791 120.806 -0.015 RESID 3 (M): HA 4.499 4.499 4.559 -0.060 RESID 3 (M): CA 55.772 55.772 56.078 -0.306 RESID 3 (M): CB 32.968 32.968 33.594 -0.626 RESID 3 (M): H 8.636 8.636 8.281 0.355 RESID 4 (G): N 109.879 109.879 110.517 -0.638 RESID 4 (G): CA 45.531 45.531 45.321 0.210 RESID 4 (G): H 8.391 8.391 8.380 0.011 RESID 5 (N): N 124.309 124.309 117.897 6.412 RESID 5 (N): HA 4.661 4.661 4.471 0.190 RESID 5 (N): CA 53.419 53.419 53.574 -0.155 RESID 5 (N): CB 39.059 39.059 37.708 1.351 RESID 5 (N): H 7.954 7.954 8.726 -0.772 RESID 7 (Y): N 120.088 120.088 118.501 1.587 RESID 7 (Y): HA 4.463 4.463 4.682 -0.219 RESID 7 (Y): CA 58.098 58.098 57.001 1.097 RESID 7 (Y): CB 38.252 38.252 40.401 -2.149 RESID 7 (Y): H 8.013 8.013 7.876 0.137 RESID 8 (K): N 121.766 121.766 120.665 1.101 RESID 8 (K): HA 4.174 4.174 4.629 -0.455 RESID 8 (K): CA 56.835 56.835 55.146 1.689 RESID 8 (K): CB 32.997 32.997 34.786 -1.789 RESID 8 (K): H 7.845 7.845 8.377 -0.532 RESID 9 (D): N 119.739 119.739 123.001 -3.262 RESID 9 (D): HA 4.477 4.477 4.929 -0.452 RESID 9 (D): CA 54.660 54.660 53.330 1.330 RESID 9 (D): CB 41.100 41.100 42.751 -1.651 RESID 9 (D): H 8.043 8.043 8.384 -0.341 RESID 10 (N): N 119.260 119.260 120.808 -1.548 RESID 10 (N): HA 4.875 4.875 4.669 0.206 RESID 10 (N): CA 53.255 53.255 52.857 0.398 RESID 10 (N): CB 39.105 39.105 37.083 2.022 RESID 10 (N): H 8.174 8.174 8.643 -0.469 RESID 11 (A): N 122.869 122.869 123.864 -0.995 RESID 11 (A): HA 4.544 4.544 4.590 -0.046 RESID 11 (A): CA 52.866 52.866 51.756 1.110 RESID 11 (A): H 8.299 8.299 7.956 0.343 RESID 12 (Y): N 117.351 117.351 119.232 -1.881 RESID 12 (Y): HA 5.220 5.220 5.791 -0.571 RESID 12 (Y): CA 57.621 57.621 56.287 1.334 RESID 12 (Y): CB 41.631 41.631 42.165 -0.534 RESID 12 (Y): H 8.340 8.340 8.487 -0.147 RESID 13 (I): N 112.184 112.184 117.593 -5.409 RESID 13 (I): HA 5.052 5.052 5.084 -0.032 RESID 13 (I): CA 59.995 59.995 59.500 0.495 RESID 13 (I): CB 40.418 40.418 41.603 -1.185 RESID 13 (I): H 9.216 9.216 8.520 0.696 RESID 14 (Y): N 123.504 123.504 126.697 -3.193 RESID 14 (Y): HA 4.690 4.690 4.811 -0.121 RESID 14 (Y): CA 56.688 56.688 57.231 -0.543 RESID 14 (Y): CB 40.564 40.564 39.907 0.657 RESID 14 (Y): H 9.086 9.086 9.435 -0.349 RESID 15 (I): N 127.611 127.611 129.239 -1.628 RESID 15 (I): HA 4.288 4.288 4.903 -0.615 RESID 15 (I): CA 59.654 59.654 59.805 -0.151 RESID 15 (I): CB 40.260 40.260 38.378 1.882 RESID 15 (I): H 8.448 8.448 7.677 0.771 RESID 16 (G): N 112.660 112.660 112.036 0.624 RESID 16 (G): CA 43.240 43.240 43.358 -0.118 RESID 16 (G): H 9.438 9.438 8.177 1.261 RESID 17 (N): N 114.980 114.980 114.641 0.339 RESID 17 (N): HA 4.439 4.439 4.345 0.094 RESID 17 (N): CA 53.251 53.251 53.828 -0.577 RESID 17 (N): CB 38.259 38.259 37.004 1.255 RESID 17 (N): H 8.497 8.497 8.410 0.087 RESID 18 (L): N 115.182 115.182 120.379 -5.197 RESID 18 (L): HA 4.068 4.068 4.385 -0.317 RESID 18 (L): CA 54.073 54.073 54.565 -0.492 RESID 18 (L): CB 42.912 42.912 43.580 -0.668 RESID 18 (L): H 7.859 7.859 7.207 0.652 RESID 19 (N): N 122.392 122.392 123.532 -1.140 RESID 19 (N): HA 4.464 4.464 4.852 -0.388 RESID 19 (N): CA 54.087 54.087 53.095 0.992 RESID 19 (N): CB 38.703 38.703 40.043 -1.340 RESID 19 (N): H 8.727 8.727 8.523 0.204 RESID 20 (R): N 126.283 126.283 120.203 6.080 RESID 20 (R): HA 3.937 3.937 4.163 -0.226 RESID 20 (R): CA 58.719 58.719 57.854 0.865 RESID 20 (R): CB 29.719 29.719 30.244 -0.525 RESID 20 (R): H 8.940 8.940 8.540 0.400 RESID 21 (E): N 117.166 117.166 118.542 -1.376 RESID 21 (E): HA 4.321 4.321 4.175 0.146 RESID 21 (E): CA 56.778 56.778 57.024 -0.246 RESID 21 (E): H 8.867 8.867 8.432 0.434 RESID 22 (L): N 119.643 119.643 123.484 -3.841 RESID 22 (L): HA 4.540 4.540 4.185 0.355 RESID 22 (L): CA 55.505 55.505 55.400 0.105 RESID 22 (L): CB 42.251 42.251 40.736 1.516 RESID 22 (L): H 7.324 7.324 7.661 -0.337 RESID 23 (T): N 114.564 114.564 117.285 -2.721 RESID 23 (T): HA 4.483 4.483 4.565 -0.082 RESID 23 (T): CA 60.155 60.155 59.725 0.430 RESID 23 (T): CB 73.000 73.000 71.019 1.981 RESID 23 (T): H 9.483 9.483 7.869 1.614 RESID 24 (E): N 120.458 120.458 121.722 -1.264 RESID 24 (E): HA 3.604 3.604 4.103 -0.499 RESID 24 (E): CA 62.158 62.158 60.571 1.587 RESID 24 (E): H 10.410 10.410 8.947 1.463 RESID 25 (G): N 105.261 105.261 107.481 -2.220 RESID 25 (G): CA 47.219 47.219 47.000 0.219 RESID 25 (G): H 8.402 8.402 8.514 -0.112 RESID 26 (D): N 122.820 122.820 123.112 -0.292 RESID 26 (D): HA 4.515 4.515 4.432 0.083 RESID 26 (D): CA 58.005 58.005 57.261 0.744 RESID 26 (D): CB 41.261 41.261 40.492 0.769 RESID 26 (D): H 7.539 7.539 7.599 -0.060 RESID 27 (I): N 118.686 118.686 120.483 -1.797 RESID 27 (I): HA 3.609 3.609 3.755 -0.146 RESID 27 (I): CA 65.348 65.348 65.158 0.190 RESID 27 (I): CB 37.789 37.789 37.997 -0.208 RESID 27 (I): H 7.832 7.832 7.724 0.108 RESID 28 (L): N 119.737 119.737 120.756 -1.019 RESID 28 (L): HA 3.790 3.790 3.835 -0.045 RESID 28 (L): CA 59.040 59.040 58.669 0.371 RESID 28 (L): CB 42.520 42.520 41.563 0.957 RESID 28 (L): H 8.731 8.731 8.421 0.310 RESID 29 (T): N 119.509 119.509 114.854 4.655 RESID 29 (T): HA 4.045 4.045 3.922 0.123 RESID 29 (T): CA 67.196 67.196 66.582 0.614 RESID 29 (T): CB 69.194 69.194 68.276 0.918 RESID 29 (T): H 8.251 8.251 7.946 0.305 RESID 30 (V): N 117.974 117.974 120.503 -2.529 RESID 30 (V): HA 3.869 3.869 3.606 0.263 RESID 30 (V): CA 65.727 65.727 66.052 -0.325 RESID 30 (V): CB 32.912 32.912 31.451 1.461 RESID 30 (V): H 7.627 7.627 7.534 0.093 RESID 31 (F): N 113.937 113.937 115.659 -1.722 RESID 31 (F): HA 3.908 3.908 4.668 -0.760 RESID 31 (F): CA 62.044 62.044 59.526 2.518 RESID 31 (F): CB 37.217 37.217 39.159 -1.942 RESID 31 (F): H 8.903 8.903 8.182 0.721 RESID 32 (S): N 118.854 118.854 116.339 2.515 RESID 32 (S): HA 5.405 5.405 3.924 1.481 RESID 32 (S): CA 61.282 61.282 61.696 -0.414 RESID 32 (S): CB 64.055 64.055 62.873 1.182 RESID 32 (S): H 8.024 8.024 8.347 -0.323 RESID 33 (E): N 121.203 121.203 121.217 -0.014 RESID 33 (E): HA 2.246 2.246 3.980 -1.734 RESID 33 (E): CA 59.596 59.596 58.050 1.546 RESID 33 (E): H 6.935 6.935 7.917 -0.982 RESID 34 (Y): N 108.039 108.039 117.721 -9.682 RESID 34 (Y): HA 4.953 4.953 4.571 0.382 RESID 34 (Y): CA 57.226 57.226 56.560 0.666 RESID 34 (Y): CB 38.821 38.821 37.063 1.758 RESID 34 (Y): H 6.254 6.254 7.184 -0.930 RESID 35 (G): N 103.601 103.601 106.801 -3.200 RESID 35 (G): CA 44.594 44.594 44.974 -0.380 RESID 35 (G): H 7.247 7.247 7.312 -0.065 RESID 36 (V): N 120.482 120.482 122.704 -2.222 RESID 36 (V): HA 4.537 4.537 3.989 0.548 RESID 36 (V): CA 59.942 59.942 61.347 -1.405 RESID 36 (V): CB 33.989 33.989 32.916 1.073 RESID 36 (V): H 8.549 8.549 7.740 0.809 RESID 37 (P): HA 4.543 4.543 4.184 0.359 RESID 37 (P): CA 62.043 62.043 62.400 -0.357 RESID 37 (P): CB 31.531 31.531 31.964 -0.433 RESID 38 (V): N 118.566 118.566 116.747 1.819 RESID 38 (V): HA 4.439 4.439 4.220 0.219 RESID 38 (V): CA 61.064 61.064 62.377 -1.313 RESID 38 (V): CB 32.842 32.842 32.202 0.640 RESID 38 (V): H 9.099 9.099 8.156 0.943 RESID 39 (D): N 118.912 118.912 119.453 -0.541 RESID 39 (D): HA 4.920 4.920 4.785 0.135 RESID 39 (D): CA 54.860 54.860 54.133 0.727 RESID 39 (D): CB 44.441 44.441 44.644 -0.202 RESID 39 (D): H 7.300 7.300 7.678 -0.378 RESID 40 (V): N 123.365 123.365 122.290 1.075 RESID 40 (V): HA 4.759 4.759 4.308 0.451 RESID 40 (V): CA 61.259 61.259 61.275 -0.016 RESID 40 (V): CB 34.464 34.464 34.263 0.201 RESID 40 (V): H 8.052 8.052 8.325 -0.273 RESID 41 (I): N 127.951 127.951 128.763 -0.812 RESID 41 (I): HA 4.361 4.361 4.386 -0.025 RESID 41 (I): CA 60.204 60.204 60.442 -0.238 RESID 41 (I): CB 41.220 41.220 39.440 1.780 RESID 41 (I): H 9.031 9.031 8.715 0.316 RESID 42 (L): N 130.034 130.034 129.529 0.505 RESID 42 (L): HA 4.415 4.415 4.637 -0.222 RESID 42 (L): CA 53.832 53.832 54.019 -0.187 RESID 42 (L): CB 44.353 44.353 43.644 0.709 RESID 42 (L): H 8.935 8.935 8.573 0.362 RESID 43 (S): N 121.977 121.977 121.647 0.330 RESID 43 (S): HA 4.092 4.092 4.379 -0.287 RESID 43 (S): CA 59.298 59.298 58.968 0.330 RESID 43 (S): CB 62.879 62.879 63.764 -0.885 RESID 43 (S): H 8.088 8.088 8.485 -0.397 RESID 44 (R): N 125.852 125.852 125.847 0.005 RESID 44 (R): HA 4.906 4.906 4.393 0.513 RESID 44 (R): CA 54.363 54.363 55.330 -0.967 RESID 44 (R): CB 34.095 34.095 32.587 1.508 RESID 44 (R): H 8.081 8.081 8.310 -0.229 RESID 45 (D): N 123.150 123.150 125.762 -2.612 RESID 45 (D): HA 4.425 4.425 4.551 -0.126 RESID 45 (D): CA 54.728 54.728 54.663 0.066 RESID 45 (D): CB 43.318 43.318 41.163 2.155 RESID 45 (D): H 8.594 8.594 8.580 0.014 RESID 46 (E): N 127.786 127.786 124.530 3.256 RESID 46 (E): HA 4.048 4.048 4.178 -0.130 RESID 46 (E): CA 59.018 59.018 58.262 0.756 RESID 46 (E): CB 29.870 29.870 30.029 -0.159 RESID 46 (E): H 9.250 9.250 8.956 0.294 RESID 47 (N): N 116.105 116.105 116.428 -0.323 RESID 47 (N): HA 4.825 4.825 4.836 -0.011 RESID 47 (N): CA 55.321 55.321 54.079 1.242 RESID 47 (N): CB 39.927 39.927 38.985 0.942 RESID 47 (N): H 8.857 8.857 8.369 0.488 RESID 48 (T): N 108.395 108.395 113.239 -4.844 RESID 48 (T): HA 4.461 4.461 4.414 0.047 RESID 48 (T): CA 61.883 61.883 61.823 0.060 RESID 48 (T): CB 71.194 71.194 70.085 1.109 RESID 48 (T): H 8.539 8.539 7.908 0.631 RESID 49 (G): N 110.910 110.910 110.243 0.667 RESID 49 (G): CA 45.706 45.706 44.650 1.056 RESID 49 (G): H 8.293 8.293 7.841 0.452 RESID 50 (E): N 120.328 120.328 122.841 -2.513 RESID 50 (E): HA 4.162 4.162 4.574 -0.412 RESID 50 (E): CA 56.540 56.540 55.846 0.694 RESID 50 (E): CB 30.948 30.948 30.036 0.912 RESID 50 (E): H 7.854 7.854 8.591 -0.737 RESID 51 (S): N 117.235 117.235 117.617 -0.382 RESID 51 (S): HA 4.391 4.391 4.231 0.160 RESID 51 (S): CA 58.361 58.361 58.969 -0.608 RESID 51 (S): CB 64.438 64.438 63.216 1.222 RESID 51 (S): H 8.950 8.950 8.586 0.364 RESID 52 (Q): N 122.996 122.996 121.611 1.385 RESID 52 (Q): HA 4.516 4.516 4.445 0.071 RESID 52 (Q): CA 55.406 55.406 57.404 -1.998 RESID 52 (Q): CB 29.624 29.624 29.337 0.287 RESID 52 (Q): H 8.929 8.929 8.227 0.702 RESID 53 (G): N 106.139 106.139 109.510 -3.371 RESID 53 (G): CA 46.434 46.434 44.660 1.774 RESID 53 (G): H 8.876 8.876 8.790 0.086 RESID 54 (F): N 112.294 112.294 114.271 -1.977 RESID 54 (F): HA 5.436 5.436 5.554 -0.118 RESID 54 (F): CA 55.464 55.464 54.464 1.000 RESID 54 (F): CB 41.207 41.207 41.605 -0.397 RESID 54 (F): H 6.938 6.938 7.100 -0.162 RESID 55 (A): N 121.935 121.935 120.484 1.451 RESID 55 (A): HA 5.051 5.051 4.384 0.667 RESID 55 (A): CA 49.517 49.517 51.779 -2.263 RESID 55 (A): CB 24.966 24.966 22.014 2.952 RESID 55 (A): H 9.098 9.098 7.954 1.144 RESID 56 (Y): N 114.799 114.799 119.358 -4.559 RESID 56 (Y): HA 5.652 5.652 5.009 0.643 RESID 56 (Y): CA 56.128 56.128 57.290 -1.162 RESID 56 (Y): CB 42.405 42.405 40.853 1.552 RESID 56 (Y): H 8.572 8.572 8.439 0.133 RESID 57 (L): N 123.129 123.129 123.996 -0.867 RESID 57 (L): HA 5.100 5.100 4.653 0.447 RESID 57 (L): CA 54.552 54.552 53.915 0.637 RESID 57 (L): H 8.600 8.600 8.372 0.228 RESID 58 (K): N 126.556 126.556 126.246 0.310 RESID 58 (K): HA 4.553 4.553 3.918 0.635 RESID 58 (K): CA 54.518 54.518 55.345 -0.827 RESID 58 (K): CB 36.254 36.254 33.228 3.026 RESID 58 (K): H 8.389 8.389 7.919 0.470 RESID 59 (Y): N 126.761 126.761 126.940 -0.179 RESID 59 (Y): HA 5.061 5.061 4.506 0.555 RESID 59 (Y): CA 58.271 58.271 57.713 0.558 RESID 59 (Y): H 9.035 9.035 8.825 0.210 RESID 60 (E): N 120.097 120.097 123.910 -3.813 RESID 60 (E): HA 3.890 3.890 4.105 -0.215 RESID 60 (E): CA 59.244 59.244 58.495 0.749 RESID 60 (E): CB 31.145 31.145 30.439 0.706 RESID 60 (E): H 8.796 8.796 8.942 -0.146 RESID 61 (D): N 117.697 117.697 116.962 0.735 RESID 61 (D): HA 4.842 4.842 4.957 -0.115 RESID 61 (D): CA 51.550 51.550 52.912 -1.362 RESID 61 (D): CB 43.258 43.258 43.343 -0.085 RESID 61 (D): H 8.006 8.006 7.986 0.020 RESID 62 (Q): N 126.321 126.321 123.308 3.013 RESID 62 (Q): HA 4.223 4.223 3.873 0.350 RESID 62 (Q): CA 58.637 58.637 59.446 -0.809 RESID 62 (Q): CB 27.994 27.994 28.919 -0.925 RESID 62 (Q): H 9.053 9.053 8.727 0.326 RESID 63 (R): N 121.086 121.086 118.356 2.730 RESID 63 (R): HA 3.654 3.654 3.987 -0.333 RESID 63 (R): CA 58.971 58.971 59.257 -0.286 RESID 63 (R): H 8.960 8.960 8.515 0.445 RESID 64 (S): N 114.891 114.891 113.318 1.573 RESID 64 (S): HA 3.704 3.704 4.157 -0.453 RESID 64 (S): CA 63.589 63.589 61.073 2.516 RESID 64 (S): H 8.143 8.143 7.846 0.297 RESID 65 (T): N 111.019 111.019 115.546 -4.527 RESID 65 (T): HA 3.765 3.765 3.881 -0.116 RESID 65 (T): CA 66.198 66.198 64.967 1.231 RESID 65 (T): CB 68.461 68.461 68.099 0.362 RESID 65 (T): H 7.633 7.633 7.255 0.378 RESID 66 (I): N 123.242 123.242 121.382 1.860 RESID 66 (I): HA 3.673 3.673 3.746 -0.073 RESID 66 (I): CA 64.506 64.506 65.089 -0.583 RESID 66 (I): CB 38.668 38.668 37.569 1.099 RESID 66 (I): H 6.648 6.648 7.444 -0.796 RESID 67 (L): N 113.375 113.375 119.994 -6.619 RESID 67 (L): HA 3.627 3.627 3.836 -0.209 RESID 67 (L): CA 57.678 57.678 57.930 -0.252 RESID 67 (L): CB 41.866 41.866 41.596 0.271 RESID 67 (L): H 6.899 6.899 7.449 -0.550 RESID 68 (A): N 120.327 120.327 120.843 -0.516 RESID 68 (A): HA 3.406 3.406 3.710 -0.304 RESID 68 (A): CA 55.643 55.643 54.935 0.708 RESID 68 (A): CB 19.395 19.395 18.383 1.012 RESID 68 (A): H 8.201 8.201 7.553 0.648 RESID 69 (V): N 118.977 118.977 119.901 -0.924 RESID 69 (V): HA 3.221 3.221 3.576 -0.355 RESID 69 (V): CA 67.039 67.039 67.194 -0.155 RESID 69 (V): CB 31.896 31.896 31.355 0.541 RESID 69 (V): H 8.235 8.235 8.433 -0.198 RESID 70 (D): N 116.894 116.894 119.151 -2.257 RESID 70 (D): HA 3.941 3.941 4.397 -0.456 RESID 70 (D): CA 57.576 57.576 56.758 0.818 RESID 70 (D): CB 39.037 39.037 40.022 -0.985 RESID 70 (D): H 8.152 8.152 7.896 0.256 RESID 71 (N): N 110.936 110.936 116.400 -5.464 RESID 71 (N): HA 5.009 5.009 4.454 0.555 RESID 71 (N): CA 55.710 55.710 54.915 0.795 RESID 71 (N): CB 42.091 42.091 39.054 3.037 RESID 71 (N): H 7.562 7.562 7.548 0.014 RESID 72 (L): N 116.460 116.460 118.319 -1.859 RESID 72 (L): HA 4.686 4.686 4.393 0.293 RESID 72 (L): CA 54.411 54.411 55.023 -0.612 RESID 72 (L): CB 42.477 42.477 41.937 0.540 RESID 72 (L): H 8.406 8.406 8.396 0.010 RESID 73 (N): N 118.618 118.618 119.260 -0.642 RESID 73 (N): HA 4.419 4.419 4.512 -0.093 RESID 73 (N): CA 56.716 56.716 55.470 1.246 RESID 73 (N): CB 39.452 39.452 38.619 0.833 RESID 73 (N): H 6.956 6.956 8.326 -1.370 RESID 74 (G): N 116.095 116.095 113.685 2.410 RESID 74 (G): CA 45.912 45.912 45.328 0.584 RESID 74 (G): H 9.379 9.379 8.814 0.565 RESID 75 (F): N 123.354 123.354 122.485 0.869 RESID 75 (F): HA 4.311 4.311 4.448 -0.137 RESID 75 (F): CA 58.979 58.979 57.882 1.097 RESID 75 (F): CB 41.709 41.709 40.506 1.203 RESID 75 (F): H 8.211 8.211 8.041 0.170 RESID 76 (K): N 127.267 127.267 127.760 -0.493 RESID 76 (K): HA 4.598 4.598 4.467 0.131 RESID 76 (K): CA 56.529 56.529 55.588 0.941 RESID 76 (K): CB 33.073 33.073 32.759 0.314 RESID 76 (K): H 7.648 7.648 7.869 -0.221 RESID 77 (I): N 121.576 121.576 126.819 -5.243 RESID 77 (I): HA 4.406 4.406 4.463 -0.057 RESID 77 (I): CA 60.214 60.214 60.279 -0.065 RESID 77 (I): CB 40.048 40.048 40.846 -0.798 RESID 77 (I): H 8.100 8.100 8.084 0.016 RESID 78 (G): CA 47.118 47.118 45.786 1.332 RESID 79 (G): CA 45.171 45.171 46.016 -0.844 RESID 80 (R): N 119.377 119.377 120.721 -1.344 RESID 80 (R): HA 4.650 4.650 4.517 0.133 RESID 80 (R): CA 54.849 54.849 54.537 0.312 RESID 80 (R): CB 33.411 33.411 32.111 1.300 RESID 80 (R): H 7.379 7.379 7.927 -0.548 RESID 81 (A): N 126.782 126.782 124.705 2.077 RESID 81 (A): HA 4.137 4.137 4.592 -0.455 RESID 81 (A): CA 51.454 51.454 51.545 -0.091 RESID 81 (A): CB 19.131 19.131 18.610 0.521 RESID 81 (A): H 8.734 8.734 8.474 0.260 RESID 82 (L): N 125.769 125.769 121.698 4.071 RESID 82 (L): HA 4.390 4.390 4.445 -0.055 RESID 82 (L): CA 56.196 56.196 55.134 1.062 RESID 82 (L): CB 43.362 43.362 42.434 0.928 RESID 82 (L): H 8.736 8.736 8.314 0.422 RESID 83 (K): N 123.851 123.851 123.105 0.746 RESID 83 (K): HA 5.005 5.005 4.618 0.387 RESID 83 (K): CA 54.790 54.790 55.119 -0.329 RESID 83 (K): CB 34.212 34.212 34.481 -0.269 RESID 83 (K): H 7.838 7.838 7.968 -0.130 RESID 84 (I): N 125.629 125.629 126.151 -0.522 RESID 84 (I): HA 5.576 5.576 4.679 0.897 RESID 84 (I): CA 58.513 58.513 59.053 -0.540 RESID 84 (I): CB 40.310 40.310 37.514 2.796 RESID 84 (I): H 8.727 8.727 8.596 0.131 RESID 85 (D): N 124.427 124.427 127.899 -3.472 RESID 85 (D): HA 5.094 5.094 4.975 0.119 RESID 85 (D): CA 52.697 52.697 52.786 -0.090 RESID 85 (D): CB 45.574 45.574 44.398 1.176 RESID 85 (D): H 8.960 8.960 8.563 0.397 RESID 86 (H): N 121.356 121.356 121.856 -0.500 RESID 86 (H): HA 4.635 4.635 4.791 -0.156 RESID 86 (H): CA 58.158 58.158 56.753 1.405 RESID 86 (H): CB 31.368 31.368 31.465 -0.097 RESID 86 (H): H 8.783 8.783 8.684 0.099 RESID 87 (T): N 114.331 114.331 116.443 -2.112 RESID 87 (T): HA 4.691 4.691 4.609 0.082 RESID 87 (T): CA 60.890 60.890 60.845 0.045 RESID 87 (T): CB 70.215 70.215 70.271 -0.056 RESID 87 (T): H 8.032 8.032 8.637 -0.605 RESID 88 (F): N 118.673 118.673 122.732 -4.059 RESID 88 (F): HA 4.305 4.305 4.813 -0.508 RESID 88 (F): CA 58.926 58.926 55.807 3.119 RESID 88 (F): CB 39.673 39.673 38.151 1.522 RESID 88 (F): H 8.233 8.233 8.225 0.008 RESID 89 (Y): N 124.182 124.182 123.566 0.616 RESID 89 (Y): HA 4.193 4.193 3.848 0.345 RESID 89 (Y): CA 58.510 58.510 58.258 0.252 RESID 89 (Y): CB 39.993 39.993 39.025 0.968 RESID 89 (Y): H 8.246 8.246 7.218 1.028 RESID 90 (R): N 125.111 125.111 127.384 -2.273 RESID 90 (R): HA 4.219 4.219 4.001 0.218 RESID 90 (R): CA 52.511 52.511 53.569 -1.058 RESID 90 (R): CB 31.298 31.298 29.536 1.762 RESID 90 (R): H 7.223 7.223 7.917 -0.694 RESID 91 (P): HA 4.028 4.028 4.145 -0.117 RESID 91 (P): CA 62.759 62.759 62.214 0.545 RESID 91 (P): CB 32.074 32.074 32.400 -0.326 RESID 94 (S): HA 4.466 4.466 4.104 0.362 RESID 94 (S): CA 58.273 58.273 60.028 -1.755 RESID 94 (S): CB 63.656 63.656 62.660 0.996 RESID 95 (L): HA 4.369 4.369 4.673 -0.304 RESID 95 (L): CA 55.482 55.482 55.238 0.244 RESID 95 (L): CB 42.350 42.350 42.209 0.141 RESID 97 (K): HA 4.197 4.197 4.181 0.016 RESID 97 (K): CA 56.923 56.923 58.516 -1.593 RESID 97 (K): CB 32.936 32.936 31.854 1.082 RESID 98 (Y): N 120.486 120.486 120.720 -0.234 RESID 98 (Y): HA 4.477 4.477 4.156 0.321 RESID 98 (Y): CA 58.249 58.249 61.122 -2.873 RESID 98 (Y): CB 38.659 38.659 38.075 0.584 RESID 98 (Y): H 7.979 7.979 8.066 -0.087 RESID 99 (Y): N 120.784 120.784 119.223 1.561 RESID 99 (Y): HA 4.455 4.455 3.868 0.587 RESID 99 (Y): CA 58.281 58.281 62.258 -3.977 RESID 99 (Y): CB 38.902 38.902 38.308 0.594 RESID 99 (Y): H 7.918 7.918 7.892 0.026 RESID 100 (E): N 122.033 122.033 118.129 3.904 RESID 100 (E): HA 4.171 4.171 3.854 0.317 RESID 100 (E): CA 56.766 56.766 58.804 -2.038 RESID 100 (E): H 8.055 8.055 7.953 0.102 RESID 101 (A): N 124.629 124.629 123.236 1.393 RESID 101 (A): HA 4.283 4.283 4.053 0.230 RESID 101 (A): CA 52.795 52.795 54.846 -2.051 RESID 101 (A): CB 19.150 19.150 18.604 0.546 RESID 101 (A): H 8.040 8.040 7.478 0.562 RESID 102 (V): N 119.031 119.031 117.986 1.045 RESID 102 (V): HA 4.039 4.039 3.674 0.365 RESID 102 (V): CA 62.675 62.675 64.359 -1.684 RESID 102 (V): CB 32.610 32.610 31.382 1.228 RESID 102 (V): H 7.960 7.960 7.558 0.402 RESID 103 (K): N 124.562 124.562 119.007 5.555 RESID 103 (K): HA 4.258 4.258 3.889 0.369 RESID 103 (K): CA 56.797 56.797 58.109 -1.312 RESID 103 (K): CB 33.012 33.012 32.809 0.203 RESID 103 (K): H 8.207 8.207 7.227 0.980 RESID 104 (E): N 121.722 121.722 117.532 4.190 RESID 104 (E): HA 4.263 4.263 4.441 -0.178 RESID 104 (E): CA 57.034 57.034 55.652 1.382 RESID 104 (E): CB 30.351 30.351 31.262 -0.910 RESID 104 (E): H 8.325 8.325 7.870 0.455 RESID 105 (E): N 121.479 121.479 125.666 -4.187 RESID 105 (E): HA 4.264 4.264 4.425 -0.161 RESID 105 (E): CA 56.802 56.802 56.605 0.197 RESID 105 (E): CB 30.351 30.351 29.340 1.011 RESID 105 (E): H 8.288 8.288 8.516 -0.228 RESID 106 (L): N 122.549 122.549 115.671 6.878 RESID 106 (L): HA 4.316 4.316 4.225 0.091 RESID 106 (L): CA 55.545 55.545 56.280 -0.735 RESID 106 (L): CB 42.538 42.538 41.453 1.085 RESID 106 (L): H 8.154 8.154 8.154 0.000 RESID 107 (D): N 120.656 120.656 118.510 2.146 RESID 107 (D): HA 4.587 4.587 4.366 0.221 RESID 107 (D): CA 54.715 54.715 55.850 -1.135 RESID 107 (D): CB 41.125 41.125 40.504 0.621 RESID 107 (D): H 8.273 8.273 8.041 0.232 RESID 108 (R): N 120.710 120.710 120.902 -0.192 RESID 108 (R): HA 4.272 4.272 4.134 0.138 RESID 108 (R): CA 56.778 56.778 57.232 -0.454 RESID 108 (R): CB 30.835 30.835 30.465 0.370 RESID 108 (R): H 8.041 8.041 7.714 0.327 RESID 109 (D): N 120.647 120.647 123.775 -3.128 RESID 109 (D): CA 54.862 54.862 55.174 -0.312 RESID 109 (D): H 8.331 8.331 8.855 -0.524 RESID 110 (I): N 120.220 120.220 112.186 8.034 RESID 110 (I): HA 4.140 4.140 3.796 0.344 RESID 110 (I): CA 61.760 61.760 62.806 -1.046 RESID 110 (I): CB 38.643 38.643 37.982 0.661 RESID 110 (I): H 7.910 7.910 8.050 -0.140 RESID 111 (V): N 122.698 122.698 122.143 0.555 RESID 111 (V): HA 4.095 4.095 3.950 0.145 RESID 111 (V): CA 62.982 62.982 62.321 0.661 RESID 111 (V): CB 32.438 32.438 31.833 0.605 RESID 111 (V): H 8.018 8.018 7.577 0.441 RESID 112 (S): HA 4.439 4.439 4.640 -0.201 RESID 112 (S): CA 58.581 58.581 57.335 1.246 RESID 112 (S): CB 63.717 63.717 64.363 -0.646 RESID 114 (N): HA 4.690 4.690 4.342 0.348 RESID 114 (N): CA 53.462 53.462 54.045 -0.583 RESID 114 (N): CB 39.073 39.073 37.235 1.838 RESID 115 (N): HA 4.690 4.690 4.205 0.485 RESID 115 (N): CA 53.476 53.476 54.540 -1.064 RESID 115 (N): CB 39.073 39.073 37.556 1.517 RESID 116 (A): N 123.691 123.691 118.445 5.246 RESID 116 (A): HA 4.355 4.355 3.907 0.448 RESID 116 (A): CA 52.748 52.748 53.304 -0.556 RESID 116 (A): CB 19.559 19.559 17.233 2.326 RESID 116 (A): H 8.144 8.144 7.859 0.285 RESID 117 (E): N 120.174 120.174 113.077 7.097 RESID 117 (E): HA 4.284 4.284 3.928 0.356 RESID 117 (E): CA 56.731 56.731 57.842 -1.111 RESID 117 (E): CB 29.944 29.944 27.440 2.504 RESID 117 (E): H 8.234 8.234 8.193 0.041 N HA C CA CB H RESID 3 (M): -0.015 -0.060 ----- -0.306 -0.626 0.355 RESID 4 (G): -0.638 ----- ----- 0.210 ----- 0.011 RESID 5 (N): 6.412 0.190 ----- -0.155 1.351 -0.772 RESID 7 (Y): 1.587 -0.219 ----- 1.097 -2.149 0.137 RESID 8 (K): 1.101 -0.455 ----- 1.689 -1.789 -0.532 RESID 9 (D): -3.262 -0.452 ----- 1.330 -1.651 -0.341 RESID 10 (N): -1.548 0.206 ----- 0.398 2.022 -0.469 RESID 11 (A): -0.995 -0.046 ----- 1.110 ----- 0.343 RESID 12 (Y): -1.881 -0.571 ----- 1.334 -0.534 -0.147 RESID 13 (I): -5.409 -0.032 ----- 0.495 -1.185 0.696 RESID 14 (Y): -3.193 -0.121 ----- -0.543 0.657 -0.349 RESID 15 (I): -1.628 -0.615 ----- -0.151 1.882 0.771 RESID 16 (G): 0.624 ----- ----- -0.118 ----- 1.261 RESID 17 (N): 0.339 0.094 ----- -0.577 1.255 0.087 RESID 18 (L): -5.197 -0.317 ----- -0.492 -0.668 0.652 RESID 19 (N): -1.140 -0.388 ----- 0.992 -1.340 0.204 RESID 20 (R): 6.080 -0.226 ----- 0.865 -0.525 0.400 RESID 21 (E): -1.376 0.146 ----- -0.246 ----- 0.434 RESID 22 (L): -3.841 0.355 ----- 0.105 1.516 -0.337 RESID 23 (T): -2.721 -0.082 ----- 0.430 1.981 1.614 RESID 24 (E): -1.264 -0.499 ----- 1.587 ----- 1.463 RESID 25 (G): -2.220 ----- ----- 0.219 ----- -0.112 RESID 26 (D): -0.292 0.083 ----- 0.744 0.769 -0.060 RESID 27 (I): -1.797 -0.146 ----- 0.190 -0.208 0.108 RESID 28 (L): -1.019 -0.045 ----- 0.371 0.957 0.310 RESID 29 (T): 4.655 0.123 ----- 0.614 0.918 0.305 RESID 30 (V): -2.529 0.263 ----- -0.325 1.461 0.093 RESID 31 (F): -1.722 -0.760 ----- 2.518 -1.942 0.721 RESID 32 (S): 2.515 1.481 ----- -0.414 1.182 -0.323 RESID 33 (E): -0.014 -1.734 ----- 1.546 ----- -0.982 RESID 34 (Y): -9.682 0.382 ----- 0.666 1.758 -0.930 RESID 35 (G): -3.200 ----- ----- -0.380 ----- -0.065 RESID 36 (V): -2.222 0.548 ----- -1.405 1.073 0.809 RESID 37 (P): ----- 0.359 ----- -0.357 -0.433 ----- RESID 38 (V): 1.819 0.219 ----- -1.313 0.640 0.943 RESID 39 (D): -0.541 0.135 ----- 0.727 -0.202 -0.378 RESID 40 (V): 1.075 0.451 ----- -0.016 0.201 -0.273 RESID 41 (I): -0.812 -0.025 ----- -0.238 1.780 0.316 RESID 42 (L): 0.505 -0.222 ----- -0.187 0.709 0.362 RESID 43 (S): 0.330 -0.287 ----- 0.330 -0.885 -0.397 RESID 44 (R): 0.005 0.513 ----- -0.967 1.508 -0.229 RESID 45 (D): -2.612 -0.126 ----- 0.066 2.155 0.014 RESID 46 (E): 3.256 -0.130 ----- 0.756 -0.159 0.294 RESID 47 (N): -0.323 -0.011 ----- 1.242 0.942 0.488 RESID 48 (T): -4.844 0.047 ----- 0.060 1.109 0.631 RESID 49 (G): 0.667 ----- ----- 1.056 ----- 0.452 RESID 50 (E): -2.513 -0.412 ----- 0.694 0.912 -0.737 RESID 51 (S): -0.382 0.160 ----- -0.608 1.222 0.364 RESID 52 (Q): 1.385 0.071 ----- -1.998 0.287 0.702 RESID 53 (G): -3.371 ----- ----- 1.774 ----- 0.086 RESID 54 (F): -1.977 -0.118 ----- 1.000 -0.397 -0.162 RESID 55 (A): 1.451 0.667 ----- -2.263 2.952 1.144 RESID 56 (Y): -4.559 0.643 ----- -1.162 1.552 0.133 RESID 57 (L): -0.867 0.447 ----- 0.637 ----- 0.228 RESID 58 (K): 0.310 0.635 ----- -0.827 3.026 0.470 RESID 59 (Y): -0.179 0.555 ----- 0.558 ----- 0.210 RESID 60 (E): -3.813 -0.215 ----- 0.749 0.706 -0.146 RESID 61 (D): 0.735 -0.115 ----- -1.362 -0.085 0.020 RESID 62 (Q): 3.013 0.350 ----- -0.809 -0.925 0.326 RESID 63 (R): 2.730 -0.333 ----- -0.286 ----- 0.445 RESID 64 (S): 1.573 -0.453 ----- 2.516 ----- 0.297 RESID 65 (T): -4.527 -0.116 ----- 1.231 0.362 0.378 RESID 66 (I): 1.860 -0.073 ----- -0.583 1.099 -0.796 RESID 67 (L): -6.619 -0.209 ----- -0.252 0.271 -0.550 RESID 68 (A): -0.516 -0.304 ----- 0.708 1.012 0.648 RESID 69 (V): -0.924 -0.355 ----- -0.155 0.541 -0.198 RESID 70 (D): -2.257 -0.456 ----- 0.818 -0.985 0.256 RESID 71 (N): -5.464 0.555 ----- 0.795 3.037 0.014 RESID 72 (L): -1.859 0.293 ----- -0.612 0.540 0.010 RESID 73 (N): -0.642 -0.093 ----- 1.246 0.833 -1.370 RESID 74 (G): 2.410 ----- ----- 0.584 ----- 0.565 RESID 75 (F): 0.869 -0.137 ----- 1.097 1.203 0.170 RESID 76 (K): -0.493 0.131 ----- 0.941 0.314 -0.221 RESID 77 (I): -5.243 -0.057 ----- -0.065 -0.798 0.016 RESID 78 (G): ----- ----- ----- 1.332 ----- ----- RESID 79 (G): ----- ----- ----- -0.844 ----- ----- RESID 80 (R): -1.344 0.133 ----- 0.312 1.300 -0.548 RESID 81 (A): 2.077 -0.455 ----- -0.091 0.521 0.260 RESID 82 (L): 4.071 -0.055 ----- 1.062 0.928 0.422 RESID 83 (K): 0.746 0.387 ----- -0.329 -0.269 -0.130 RESID 84 (I): -0.522 0.897 ----- -0.540 2.796 0.131 RESID 85 (D): -3.472 0.119 ----- -0.090 1.176 0.397 RESID 86 (H): -0.500 -0.156 ----- 1.405 -0.097 0.099 RESID 87 (T): -2.112 0.082 ----- 0.045 -0.056 -0.605 RESID 88 (F): -4.059 -0.508 ----- 3.119 1.522 0.008 RESID 89 (Y): 0.616 0.345 ----- 0.252 0.968 1.028 RESID 90 (R): -2.273 0.218 ----- -1.058 1.762 -0.694 RESID 91 (P): ----- -0.117 ----- 0.545 -0.326 ----- RESID 94 (S): ----- 0.362 ----- -1.755 0.996 ----- RESID 95 (L): ----- -0.304 ----- 0.244 0.141 ----- RESID 97 (K): ----- 0.016 ----- -1.593 1.082 ----- RESID 98 (Y): -0.234 0.321 ----- -2.873 0.584 -0.087 RESID 99 (Y): 1.561 0.587 ----- -3.977 0.594 0.026 RESID 100 (E): 3.904 0.317 ----- -2.038 ----- 0.102 RESID 101 (A): 1.393 0.230 ----- -2.051 0.546 0.562 RESID 102 (V): 1.045 0.365 ----- -1.684 1.228 0.402 RESID 103 (K): 5.555 0.369 ----- -1.312 0.203 0.980 RESID 104 (E): 4.190 -0.178 ----- 1.382 -0.910 0.455 RESID 105 (E): -4.187 -0.161 ----- 0.197 1.011 -0.228 RESID 106 (L): 6.878 0.091 ----- -0.735 1.085 0.000 RESID 107 (D): 2.146 0.221 ----- -1.135 0.621 0.232 RESID 108 (R): -0.192 0.138 ----- -0.454 0.370 0.327 RESID 109 (D): -3.128 ----- ----- -0.312 ----- -0.524 RESID 110 (I): 8.034 0.344 ----- -1.046 0.661 -0.140 RESID 111 (V): 0.555 0.145 ----- 0.661 0.605 0.441 RESID 112 (S): ----- -0.201 ----- 1.246 -0.646 ----- RESID 114 (N): ----- 0.348 ----- -0.583 1.838 ----- RESID 115 (N): ----- 0.485 ----- -1.064 1.517 ----- RESID 116 (A): 5.246 0.448 ----- -0.556 2.326 0.285 RESID 117 (E): 7.097 0.356 ----- -1.111 2.504 0.041 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 100 Average Difference: 0.337 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 117 Average Difference: -0.040 +/- 0.405 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: 1.126 ppm Count: 111 Average Difference: -0.043 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 92 Average Difference: -0.617 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 100 Average Difference: -0.131 +/- 0.515 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.709 -0.374 RESID 2 (A): CA 53.634 53.634 51.650 1.984 RESID 2 (A): CB 19.441 19.441 19.953 -0.512 RESID 3 (M): N 120.791 120.791 121.060 -0.269 RESID 3 (M): HA 4.499 4.499 4.507 -0.008 RESID 3 (M): CA 55.772 55.772 55.114 0.658 RESID 3 (M): CB 32.968 32.968 32.770 0.197 RESID 3 (M): H 8.636 8.636 8.731 -0.095 RESID 4 (G): N 109.879 109.879 109.044 0.835 RESID 4 (G): CA 45.531 45.531 44.190 1.341 RESID 4 (G): H 8.391 8.391 7.865 0.526 RESID 5 (N): N 124.309 124.309 116.702 7.607 RESID 5 (N): HA 4.661 4.661 4.766 -0.105 RESID 5 (N): CA 53.419 53.419 52.136 1.283 RESID 5 (N): CB 39.059 39.059 38.577 0.482 RESID 5 (N): H 7.954 7.954 8.215 -0.261 RESID 7 (Y): N 120.088 120.088 111.821 8.267 RESID 7 (Y): HA 4.463 4.463 4.057 0.406 RESID 7 (Y): CA 58.098 58.098 59.523 -1.425 RESID 7 (Y): CB 38.252 38.252 35.448 2.804 RESID 7 (Y): H 8.013 8.013 7.717 0.296 RESID 8 (K): N 121.766 121.766 120.055 1.711 RESID 8 (K): HA 4.174 4.174 4.299 -0.125 RESID 8 (K): CA 56.835 56.835 56.851 -0.016 RESID 8 (K): CB 32.997 32.997 31.396 1.601 RESID 8 (K): H 7.845 7.845 7.660 0.185 RESID 9 (D): N 119.739 119.739 121.286 -1.547 RESID 9 (D): HA 4.477 4.477 4.814 -0.337 RESID 9 (D): CA 54.660 54.660 53.669 0.991 RESID 9 (D): CB 41.100 41.100 44.316 -3.216 RESID 9 (D): H 8.043 8.043 8.141 -0.098 RESID 10 (N): N 119.260 119.260 122.779 -3.519 RESID 10 (N): HA 4.875 4.875 4.748 0.127 RESID 10 (N): CA 53.255 53.255 52.863 0.392 RESID 10 (N): CB 39.105 39.105 36.906 2.199 RESID 10 (N): H 8.174 8.174 8.675 -0.501 RESID 11 (A): N 122.869 122.869 124.945 -2.076 RESID 11 (A): HA 4.544 4.544 4.417 0.127 RESID 11 (A): CA 52.866 52.866 51.572 1.294 RESID 11 (A): H 8.299 8.299 7.724 0.575 RESID 12 (Y): N 117.351 117.351 121.552 -4.201 RESID 12 (Y): HA 5.220 5.220 5.234 -0.014 RESID 12 (Y): CA 57.621 57.621 57.399 0.222 RESID 12 (Y): CB 41.631 41.631 42.877 -1.246 RESID 12 (Y): H 8.340 8.340 8.158 0.182 RESID 13 (I): N 112.184 112.184 120.590 -8.406 RESID 13 (I): HA 5.052 5.052 4.592 0.460 RESID 13 (I): CA 59.995 59.995 60.515 -0.520 RESID 13 (I): CB 40.418 40.418 39.972 0.446 RESID 13 (I): H 9.216 9.216 8.488 0.728 RESID 14 (Y): N 123.504 123.504 129.269 -5.765 RESID 14 (Y): HA 4.690 4.690 4.812 -0.122 RESID 14 (Y): CA 56.688 56.688 58.926 -2.238 RESID 14 (Y): CB 40.564 40.564 39.311 1.253 RESID 14 (Y): H 9.086 9.086 9.285 -0.199 RESID 15 (I): N 127.611 127.611 128.778 -1.167 RESID 15 (I): HA 4.288 4.288 4.847 -0.559 RESID 15 (I): CA 59.654 59.654 60.232 -0.578 RESID 15 (I): CB 40.260 40.260 39.123 1.137 RESID 15 (I): H 8.448 8.448 7.809 0.639 RESID 16 (G): N 112.660 112.660 112.410 0.250 RESID 16 (G): CA 43.240 43.240 43.443 -0.203 RESID 16 (G): H 9.438 9.438 8.261 1.177 RESID 17 (N): N 114.980 114.980 116.779 -1.799 RESID 17 (N): HA 4.439 4.439 4.388 0.051 RESID 17 (N): CA 53.251 53.251 54.130 -0.879 RESID 17 (N): CB 38.259 38.259 37.863 0.396 RESID 17 (N): H 8.497 8.497 8.695 -0.198 RESID 18 (L): N 115.182 115.182 114.479 0.703 RESID 18 (L): HA 4.068 4.068 4.707 -0.639 RESID 18 (L): CA 54.073 54.073 53.992 0.082 RESID 18 (L): CB 42.912 42.912 43.663 -0.751 RESID 18 (L): H 7.859 7.859 7.614 0.245 RESID 19 (N): N 122.392 122.392 118.348 4.044 RESID 19 (N): HA 4.464 4.464 4.853 -0.389 RESID 19 (N): CA 54.087 54.087 52.636 1.451 RESID 19 (N): CB 38.703 38.703 39.726 -1.023 RESID 19 (N): H 8.727 8.727 8.634 0.093 RESID 20 (R): N 126.283 126.283 125.388 0.895 RESID 20 (R): HA 3.937 3.937 4.016 -0.079 RESID 20 (R): CA 58.719 58.719 58.568 0.151 RESID 20 (R): CB 29.719 29.719 29.851 -0.132 RESID 20 (R): H 8.940 8.940 8.720 0.220 RESID 21 (E): N 117.166 117.166 118.765 -1.599 RESID 21 (E): HA 4.321 4.321 4.137 0.184 RESID 21 (E): CA 56.778 56.778 57.436 -0.658 RESID 21 (E): H 8.867 8.867 8.113 0.754 RESID 22 (L): N 119.643 119.643 120.658 -1.015 RESID 22 (L): HA 4.540 4.540 4.410 0.130 RESID 22 (L): CA 55.505 55.505 55.451 0.054 RESID 22 (L): CB 42.251 42.251 41.973 0.278 RESID 22 (L): H 7.324 7.324 7.426 -0.102 RESID 23 (T): N 114.564 114.564 116.240 -1.676 RESID 23 (T): HA 4.483 4.483 4.560 -0.077 RESID 23 (T): CA 60.155 60.155 59.700 0.454 RESID 23 (T): CB 73.000 73.000 70.982 2.018 RESID 23 (T): H 9.483 9.483 8.348 1.135 RESID 24 (E): N 120.458 120.458 120.071 0.387 RESID 24 (E): HA 3.604 3.604 3.960 -0.356 RESID 24 (E): CA 62.158 62.158 60.174 1.984 RESID 24 (E): H 10.410 10.410 8.819 1.591 RESID 25 (G): N 105.261 105.261 107.401 -2.140 RESID 25 (G): CA 47.219 47.219 46.844 0.375 RESID 25 (G): H 8.402 8.402 8.258 0.144 RESID 26 (D): N 122.820 122.820 123.125 -0.305 RESID 26 (D): HA 4.515 4.515 4.443 0.072 RESID 26 (D): CA 58.005 58.005 57.292 0.713 RESID 26 (D): CB 41.261 41.261 40.505 0.756 RESID 26 (D): H 7.539 7.539 7.519 0.020 RESID 27 (I): N 118.686 118.686 120.462 -1.776 RESID 27 (I): HA 3.609 3.609 3.816 -0.207 RESID 27 (I): CA 65.348 65.348 65.347 0.001 RESID 27 (I): CB 37.789 37.789 37.986 -0.197 RESID 27 (I): H 7.832 7.832 7.786 0.046 RESID 28 (L): N 119.737 119.737 120.704 -0.967 RESID 28 (L): HA 3.790 3.790 3.912 -0.122 RESID 28 (L): CA 59.040 59.040 58.467 0.573 RESID 28 (L): CB 42.520 42.520 41.632 0.888 RESID 28 (L): H 8.731 8.731 8.128 0.603 RESID 29 (T): N 119.509 119.509 115.837 3.672 RESID 29 (T): HA 4.045 4.045 3.906 0.139 RESID 29 (T): CA 67.196 67.196 67.185 0.011 RESID 29 (T): CB 69.194 69.194 68.802 0.392 RESID 29 (T): H 8.251 8.251 8.303 -0.052 RESID 30 (V): N 117.974 117.974 122.052 -4.078 RESID 30 (V): HA 3.869 3.869 3.689 0.180 RESID 30 (V): CA 65.727 65.727 66.618 -0.891 RESID 30 (V): CB 32.912 32.912 31.996 0.916 RESID 30 (V): H 7.627 7.627 8.156 -0.529 RESID 31 (F): N 113.937 113.937 117.470 -3.533 RESID 31 (F): HA 3.908 3.908 4.635 -0.727 RESID 31 (F): CA 62.044 62.044 59.961 2.083 RESID 31 (F): CB 37.217 37.217 39.049 -1.832 RESID 31 (F): H 8.903 8.903 8.467 0.436 RESID 32 (S): N 118.854 118.854 116.245 2.609 RESID 32 (S): HA 5.405 5.405 3.952 1.453 RESID 32 (S): CA 61.282 61.282 62.435 -1.153 RESID 32 (S): CB 64.055 64.055 62.722 1.333 RESID 32 (S): H 8.024 8.024 8.479 -0.455 RESID 33 (E): N 121.203 121.203 121.752 -0.549 RESID 33 (E): HA 2.246 2.246 3.978 -1.732 RESID 33 (E): CA 59.596 59.596 58.227 1.369 RESID 33 (E): H 6.935 6.935 8.219 -1.284 RESID 34 (Y): N 108.039 108.039 119.759 -11.720 RESID 34 (Y): HA 4.953 4.953 4.486 0.467 RESID 34 (Y): CA 57.226 57.226 57.247 -0.021 RESID 34 (Y): CB 38.821 38.821 36.378 2.443 RESID 34 (Y): H 6.254 6.254 7.346 -1.092 RESID 35 (G): N 103.601 103.601 106.780 -3.179 RESID 35 (G): CA 44.594 44.594 44.736 -0.142 RESID 35 (G): H 7.247 7.247 7.499 -0.252 RESID 36 (V): N 120.482 120.482 122.823 -2.341 RESID 36 (V): HA 4.537 4.537 4.201 0.336 RESID 36 (V): CA 59.942 59.942 61.294 -1.352 RESID 36 (V): CB 33.989 33.989 33.001 0.988 RESID 36 (V): H 8.549 8.549 7.699 0.850 RESID 37 (P): HA 4.543 4.543 4.550 -0.007 RESID 37 (P): CA 62.043 62.043 62.772 -0.729 RESID 37 (P): CB 31.531 31.531 32.343 -0.812 RESID 38 (V): N 118.566 118.566 116.520 2.046 RESID 38 (V): HA 4.439 4.439 4.300 0.139 RESID 38 (V): CA 61.064 61.064 61.978 -0.914 RESID 38 (V): CB 32.842 32.842 32.260 0.582 RESID 38 (V): H 9.099 9.099 8.141 0.958 RESID 39 (D): N 118.912 118.912 120.582 -1.670 RESID 39 (D): HA 4.920 4.920 4.842 0.078 RESID 39 (D): CA 54.860 54.860 54.211 0.649 RESID 39 (D): CB 44.441 44.441 45.135 -0.694 RESID 39 (D): H 7.300 7.300 7.538 -0.238 RESID 40 (V): N 123.365 123.365 123.149 0.216 RESID 40 (V): HA 4.759 4.759 4.332 0.427 RESID 40 (V): CA 61.259 61.259 61.612 -0.353 RESID 40 (V): CB 34.464 34.464 34.198 0.266 RESID 40 (V): H 8.052 8.052 8.439 -0.387 RESID 41 (I): N 127.951 127.951 128.734 -0.783 RESID 41 (I): HA 4.361 4.361 4.335 0.026 RESID 41 (I): CA 60.204 60.204 60.534 -0.330 RESID 41 (I): CB 41.220 41.220 39.227 1.993 RESID 41 (I): H 9.031 9.031 9.286 -0.255 RESID 42 (L): N 130.034 130.034 129.048 0.986 RESID 42 (L): HA 4.415 4.415 4.470 -0.055 RESID 42 (L): CA 53.832 53.832 53.774 0.058 RESID 42 (L): CB 44.353 44.353 44.444 -0.091 RESID 42 (L): H 8.935 8.935 8.554 0.381 RESID 43 (S): N 121.977 121.977 120.338 1.639 RESID 43 (S): HA 4.092 4.092 4.475 -0.383 RESID 43 (S): CA 59.298 59.298 59.732 -0.434 RESID 43 (S): CB 62.879 62.879 63.463 -0.584 RESID 43 (S): H 8.088 8.088 8.456 -0.368 RESID 44 (R): N 125.852 125.852 121.600 4.252 RESID 44 (R): HA 4.906 4.906 4.465 0.441 RESID 44 (R): CA 54.363 54.363 54.267 0.096 RESID 44 (R): CB 34.095 34.095 32.558 1.537 RESID 44 (R): H 8.081 8.081 8.000 0.081 RESID 45 (D): N 123.150 123.150 120.883 2.267 RESID 45 (D): HA 4.425 4.425 4.395 0.030 RESID 45 (D): CA 54.728 54.728 55.014 -0.286 RESID 45 (D): CB 43.318 43.318 41.320 1.998 RESID 45 (D): H 8.594 8.594 8.401 0.193 RESID 46 (E): N 127.786 127.786 120.187 7.599 RESID 46 (E): HA 4.048 4.048 3.987 0.061 RESID 46 (E): CA 59.018 59.018 58.935 0.083 RESID 46 (E): CB 29.870 29.870 29.392 0.478 RESID 46 (E): H 9.250 9.250 8.786 0.464 RESID 47 (N): N 116.105 116.105 116.505 -0.400 RESID 47 (N): HA 4.825 4.825 4.525 0.300 RESID 47 (N): CA 55.321 55.321 55.357 -0.036 RESID 47 (N): CB 39.927 39.927 38.139 1.788 RESID 47 (N): H 8.857 8.857 8.051 0.806 RESID 48 (T): N 108.395 108.395 111.401 -3.006 RESID 48 (T): HA 4.461 4.461 4.477 -0.016 RESID 48 (T): CA 61.883 61.883 62.313 -0.430 RESID 48 (T): CB 71.194 71.194 70.453 0.741 RESID 48 (T): H 8.539 8.539 7.661 0.878 RESID 49 (G): N 110.910 110.910 108.662 2.248 RESID 49 (G): CA 45.706 45.706 44.980 0.726 RESID 49 (G): H 8.293 8.293 7.617 0.676 RESID 50 (E): N 120.328 120.328 117.471 2.857 RESID 50 (E): HA 4.162 4.162 4.065 0.097 RESID 50 (E): CA 56.540 56.540 56.725 -0.185 RESID 50 (E): CB 30.948 30.948 28.867 2.081 RESID 50 (E): H 7.854 7.854 8.521 -0.667 RESID 51 (S): N 117.235 117.235 117.278 -0.043 RESID 51 (S): HA 4.391 4.391 4.316 0.075 RESID 51 (S): CA 58.361 58.361 58.830 -0.469 RESID 51 (S): CB 64.438 64.438 64.186 0.252 RESID 51 (S): H 8.950 8.950 8.550 0.400 RESID 52 (Q): N 122.996 122.996 120.872 2.124 RESID 52 (Q): HA 4.516 4.516 3.778 0.738 RESID 52 (Q): CA 55.406 55.406 56.332 -0.926 RESID 52 (Q): CB 29.624 29.624 29.240 0.384 RESID 52 (Q): H 8.929 8.929 8.093 0.836 RESID 53 (G): N 106.139 106.139 105.209 0.930 RESID 53 (G): CA 46.434 46.434 44.663 1.771 RESID 53 (G): H 8.876 8.876 8.612 0.264 RESID 54 (F): N 112.294 112.294 114.356 -2.062 RESID 54 (F): HA 5.436 5.436 5.492 -0.056 RESID 54 (F): CA 55.464 55.464 54.703 0.761 RESID 54 (F): CB 41.207 41.207 40.757 0.450 RESID 54 (F): H 6.938 6.938 6.550 0.388 RESID 55 (A): N 121.935 121.935 119.939 1.996 RESID 55 (A): HA 5.051 5.051 4.403 0.648 RESID 55 (A): CA 49.517 49.517 51.106 -1.589 RESID 55 (A): CB 24.966 24.966 22.351 2.615 RESID 55 (A): H 9.098 9.098 8.004 1.094 RESID 56 (Y): N 114.799 114.799 117.038 -2.239 RESID 56 (Y): HA 5.652 5.652 5.426 0.226 RESID 56 (Y): CA 56.128 56.128 55.553 0.575 RESID 56 (Y): CB 42.405 42.405 41.473 0.932 RESID 56 (Y): H 8.572 8.572 8.496 0.076 RESID 57 (L): N 123.129 123.129 117.827 5.302 RESID 57 (L): HA 5.100 5.100 5.264 -0.164 RESID 57 (L): CA 54.552 54.552 53.564 0.988 RESID 57 (L): H 8.600 8.600 8.685 -0.085 RESID 58 (K): N 126.556 126.556 122.065 4.491 RESID 58 (K): HA 4.553 4.553 4.268 0.285 RESID 58 (K): CA 54.518 54.518 54.215 0.303 RESID 58 (K): CB 36.254 36.254 34.442 1.812 RESID 58 (K): H 8.389 8.389 8.225 0.164 RESID 59 (Y): N 126.761 126.761 120.937 5.824 RESID 59 (Y): HA 5.061 5.061 4.775 0.286 RESID 59 (Y): CA 58.271 58.271 55.611 2.660 RESID 59 (Y): H 9.035 9.035 7.702 1.333 RESID 60 (E): N 120.097 120.097 120.907 -0.810 RESID 60 (E): HA 3.890 3.890 4.113 -0.223 RESID 60 (E): CA 59.244 59.244 57.756 1.488 RESID 60 (E): CB 31.145 31.145 30.113 1.032 RESID 60 (E): H 8.796 8.796 8.902 -0.106 RESID 61 (D): N 117.697 117.697 117.544 0.153 RESID 61 (D): HA 4.842 4.842 5.035 -0.193 RESID 61 (D): CA 51.550 51.550 53.264 -1.714 RESID 61 (D): CB 43.258 43.258 42.579 0.679 RESID 61 (D): H 8.006 8.006 8.212 -0.206 RESID 62 (Q): N 126.321 126.321 121.418 4.903 RESID 62 (Q): HA 4.223 4.223 3.701 0.522 RESID 62 (Q): CA 58.637 58.637 59.142 -0.505 RESID 62 (Q): CB 27.994 27.994 28.942 -0.948 RESID 62 (Q): H 9.053 9.053 8.899 0.154 RESID 63 (R): N 121.086 121.086 118.635 2.451 RESID 63 (R): HA 3.654 3.654 3.993 -0.339 RESID 63 (R): CA 58.971 58.971 58.990 -0.019 RESID 63 (R): H 8.960 8.960 8.550 0.410 RESID 64 (S): N 114.891 114.891 114.371 0.520 RESID 64 (S): HA 3.704 3.704 4.205 -0.501 RESID 64 (S): CA 63.589 63.589 61.564 2.025 RESID 64 (S): H 8.143 8.143 7.724 0.419 RESID 65 (T): N 111.019 111.019 117.043 -6.024 RESID 65 (T): HA 3.765 3.765 4.008 -0.243 RESID 65 (T): CA 66.198 66.198 65.804 0.394 RESID 65 (T): CB 68.461 68.461 67.870 0.591 RESID 65 (T): H 7.633 7.633 7.469 0.164 RESID 66 (I): N 123.242 123.242 122.402 0.840 RESID 66 (I): HA 3.673 3.673 3.661 0.012 RESID 66 (I): CA 64.506 64.506 65.266 -0.760 RESID 66 (I): CB 38.668 38.668 37.476 1.192 RESID 66 (I): H 6.648 6.648 7.206 -0.558 RESID 67 (L): N 113.375 113.375 120.291 -6.916 RESID 67 (L): HA 3.627 3.627 3.807 -0.180 RESID 67 (L): CA 57.678 57.678 58.229 -0.551 RESID 67 (L): CB 41.866 41.866 41.566 0.300 RESID 67 (L): H 6.899 6.899 7.716 -0.817 RESID 68 (A): N 120.327 120.327 121.001 -0.674 RESID 68 (A): HA 3.406 3.406 3.480 -0.074 RESID 68 (A): CA 55.643 55.643 55.009 0.634 RESID 68 (A): CB 19.395 19.395 17.923 1.472 RESID 68 (A): H 8.201 8.201 8.116 0.085 RESID 69 (V): N 118.977 118.977 118.800 0.177 RESID 69 (V): HA 3.221 3.221 3.404 -0.183 RESID 69 (V): CA 67.039 67.039 67.010 0.029 RESID 69 (V): CB 31.896 31.896 31.796 0.100 RESID 69 (V): H 8.235 8.235 8.067 0.168 RESID 70 (D): N 116.894 116.894 118.400 -1.506 RESID 70 (D): HA 3.941 3.941 4.380 -0.439 RESID 70 (D): CA 57.576 57.576 56.602 0.974 RESID 70 (D): CB 39.037 39.037 40.235 -1.198 RESID 70 (D): H 8.152 8.152 7.811 0.341 RESID 71 (N): N 110.936 110.936 117.142 -6.206 RESID 71 (N): HA 5.009 5.009 4.393 0.616 RESID 71 (N): CA 55.710 55.710 54.990 0.720 RESID 71 (N): CB 42.091 42.091 38.696 3.395 RESID 71 (N): H 7.562 7.562 8.089 -0.527 RESID 72 (L): N 116.460 116.460 117.033 -0.573 RESID 72 (L): HA 4.686 4.686 4.355 0.331 RESID 72 (L): CA 54.411 54.411 53.612 0.799 RESID 72 (L): CB 42.477 42.477 41.934 0.543 RESID 72 (L): H 8.406 8.406 7.759 0.647 RESID 73 (N): N 118.618 118.618 119.114 -0.496 RESID 73 (N): HA 4.419 4.419 4.680 -0.261 RESID 73 (N): CA 56.716 56.716 53.880 2.836 RESID 73 (N): CB 39.452 39.452 38.354 1.098 RESID 73 (N): H 6.956 6.956 7.878 -0.922 RESID 74 (G): N 116.095 116.095 113.673 2.422 RESID 74 (G): CA 45.912 45.912 44.941 0.971 RESID 74 (G): H 9.379 9.379 8.575 0.804 RESID 75 (F): N 123.354 123.354 122.831 0.523 RESID 75 (F): HA 4.311 4.311 4.492 -0.181 RESID 75 (F): CA 58.979 58.979 57.792 1.187 RESID 75 (F): CB 41.709 41.709 40.390 1.319 RESID 75 (F): H 8.211 8.211 7.442 0.769 RESID 76 (K): N 127.267 127.267 125.657 1.610 RESID 76 (K): HA 4.598 4.598 4.283 0.315 RESID 76 (K): CA 56.529 56.529 55.511 1.018 RESID 76 (K): CB 33.073 33.073 33.304 -0.231 RESID 76 (K): H 7.648 7.648 7.732 -0.084 RESID 77 (I): N 121.576 121.576 123.251 -1.675 RESID 77 (I): HA 4.406 4.406 4.127 0.279 RESID 77 (I): CA 60.214 60.214 61.171 -0.957 RESID 77 (I): CB 40.048 40.048 40.723 -0.675 RESID 77 (I): H 8.100 8.100 8.456 -0.356 RESID 78 (G): CA 47.118 47.118 45.215 1.903 RESID 79 (G): CA 45.171 45.171 44.700 0.471 RESID 80 (R): N 119.377 119.377 121.410 -2.033 RESID 80 (R): HA 4.650 4.650 4.612 0.038 RESID 80 (R): CA 54.849 54.849 54.101 0.748 RESID 80 (R): CB 33.411 33.411 32.271 1.140 RESID 80 (R): H 7.379 7.379 7.518 -0.139 RESID 81 (A): N 126.782 126.782 127.905 -1.123 RESID 81 (A): HA 4.137 4.137 4.574 -0.437 RESID 81 (A): CA 51.454 51.454 51.121 0.333 RESID 81 (A): CB 19.131 19.131 19.230 -0.099 RESID 81 (A): H 8.734 8.734 8.532 0.202 RESID 82 (L): N 125.769 125.769 121.688 4.081 RESID 82 (L): HA 4.390 4.390 5.117 -0.727 RESID 82 (L): CA 56.196 56.196 54.486 1.710 RESID 82 (L): CB 43.362 43.362 42.720 0.642 RESID 82 (L): H 8.736 8.736 8.008 0.728 RESID 83 (K): N 123.851 123.851 121.906 1.945 RESID 83 (K): HA 5.005 5.005 4.694 0.311 RESID 83 (K): CA 54.790 54.790 54.626 0.164 RESID 83 (K): CB 34.212 34.212 33.945 0.267 RESID 83 (K): H 7.838 7.838 8.687 -0.849 RESID 84 (I): N 125.629 125.629 127.244 -1.615 RESID 84 (I): HA 5.576 5.576 5.123 0.453 RESID 84 (I): CA 58.513 58.513 59.245 -0.732 RESID 84 (I): CB 40.310 40.310 37.409 2.901 RESID 84 (I): H 8.727 8.727 8.658 0.069 RESID 85 (D): N 124.427 124.427 127.471 -3.044 RESID 85 (D): HA 5.094 5.094 4.869 0.225 RESID 85 (D): CA 52.697 52.697 52.790 -0.093 RESID 85 (D): CB 45.574 45.574 44.271 1.303 RESID 85 (D): H 8.960 8.960 8.537 0.423 RESID 86 (H): N 121.356 121.356 120.346 1.010 RESID 86 (H): HA 4.635 4.635 4.660 -0.025 RESID 86 (H): CA 58.158 58.158 57.622 0.536 RESID 86 (H): CB 31.368 31.368 30.147 1.221 RESID 86 (H): H 8.783 8.783 8.709 0.074 RESID 87 (T): N 114.331 114.331 119.332 -5.001 RESID 87 (T): HA 4.691 4.691 4.538 0.153 RESID 87 (T): CA 60.890 60.890 62.274 -1.384 RESID 87 (T): CB 70.215 70.215 69.545 0.670 RESID 87 (T): H 8.032 8.032 8.348 -0.316 RESID 88 (F): N 118.673 118.673 123.996 -5.323 RESID 88 (F): HA 4.305 4.305 4.715 -0.410 RESID 88 (F): CA 58.926 58.926 56.880 2.046 RESID 88 (F): CB 39.673 39.673 38.971 0.702 RESID 88 (F): H 8.233 8.233 8.009 0.224 RESID 89 (Y): N 124.182 124.182 122.546 1.636 RESID 89 (Y): HA 4.193 4.193 4.376 -0.183 RESID 89 (Y): CA 58.510 58.510 57.614 0.895 RESID 89 (Y): CB 39.993 39.993 38.703 1.290 RESID 89 (Y): H 8.246 8.246 7.114 1.132 RESID 90 (R): N 125.111 125.111 128.201 -3.090 RESID 90 (R): HA 4.219 4.219 4.323 -0.104 RESID 90 (R): CA 52.511 52.511 52.421 0.090 RESID 90 (R): CB 31.298 31.298 30.053 1.245 RESID 90 (R): H 7.223 7.223 7.493 -0.270 RESID 91 (P): HA 4.028 4.028 4.156 -0.128 RESID 91 (P): CA 62.759 62.759 62.787 -0.028 RESID 91 (P): CB 32.074 32.074 31.973 0.101 RESID 94 (S): HA 4.466 4.466 4.230 0.236 RESID 94 (S): CA 58.273 58.273 58.823 -0.550 RESID 94 (S): CB 63.656 63.656 63.489 0.167 RESID 95 (L): HA 4.369 4.369 4.578 -0.209 RESID 95 (L): CA 55.482 55.482 54.505 0.977 RESID 95 (L): CB 42.350 42.350 42.065 0.285 RESID 97 (K): HA 4.197 4.197 3.931 0.266 RESID 97 (K): CA 56.923 56.923 57.203 -0.280 RESID 97 (K): CB 32.936 32.936 29.961 2.975 RESID 98 (Y): N 120.486 120.486 122.186 -1.700 RESID 98 (Y): HA 4.477 4.477 4.056 0.421 RESID 98 (Y): CA 58.249 58.249 61.717 -3.468 RESID 98 (Y): CB 38.659 38.659 38.464 0.195 RESID 98 (Y): H 7.979 7.979 8.266 -0.287 RESID 99 (Y): N 120.784 120.784 118.919 1.865 RESID 99 (Y): HA 4.455 4.455 4.152 0.303 RESID 99 (Y): CA 58.281 58.281 61.251 -2.970 RESID 99 (Y): CB 38.902 38.902 38.134 0.768 RESID 99 (Y): H 7.918 7.918 8.353 -0.435 RESID 100 (E): N 122.033 122.033 117.906 4.127 RESID 100 (E): HA 4.171 4.171 4.088 0.083 RESID 100 (E): CA 56.766 56.766 57.862 -1.096 RESID 100 (E): H 8.055 8.055 7.827 0.228 RESID 101 (A): N 124.629 124.629 122.584 2.045 RESID 101 (A): HA 4.283 4.283 3.954 0.329 RESID 101 (A): CA 52.795 52.795 54.369 -1.574 RESID 101 (A): CB 19.150 19.150 17.987 1.163 RESID 101 (A): H 8.040 8.040 7.449 0.591 RESID 102 (V): N 119.031 119.031 112.508 6.523 RESID 102 (V): HA 4.039 4.039 3.720 0.319 RESID 102 (V): CA 62.675 62.675 63.773 -1.098 RESID 102 (V): CB 32.610 32.610 31.120 1.490 RESID 102 (V): H 7.960 7.960 7.364 0.596 RESID 103 (K): N 124.562 124.562 117.753 6.809 RESID 103 (K): HA 4.258 4.258 4.469 -0.211 RESID 103 (K): CA 56.797 56.797 55.035 1.762 RESID 103 (K): CB 33.012 33.012 34.860 -1.848 RESID 103 (K): H 8.207 8.207 7.399 0.808 RESID 104 (E): N 121.722 121.722 119.213 2.509 RESID 104 (E): HA 4.263 4.263 3.951 0.312 RESID 104 (E): CA 57.034 57.034 57.340 -0.306 RESID 104 (E): CB 30.351 30.351 28.279 2.072 RESID 104 (E): H 8.325 8.325 8.977 -0.652 RESID 105 (E): N 121.479 121.479 117.693 3.786 RESID 105 (E): HA 4.264 4.264 4.106 0.158 RESID 105 (E): CA 56.802 56.802 58.335 -1.533 RESID 105 (E): CB 30.351 30.351 29.908 0.443 RESID 105 (E): H 8.288 8.288 8.741 -0.453 RESID 106 (L): N 122.549 122.549 116.038 6.511 RESID 106 (L): HA 4.316 4.316 4.741 -0.425 RESID 106 (L): CA 55.545 55.545 55.240 0.305 RESID 106 (L): CB 42.538 42.538 42.326 0.212 RESID 106 (L): H 8.154 8.154 7.586 0.568 RESID 107 (D): N 120.656 120.656 122.121 -1.465 RESID 107 (D): HA 4.587 4.587 4.603 -0.016 RESID 107 (D): CA 54.715 54.715 53.572 1.143 RESID 107 (D): CB 41.125 41.125 39.620 1.505 RESID 107 (D): H 8.273 8.273 8.314 -0.041 RESID 108 (R): N 120.710 120.710 121.133 -0.423 RESID 108 (R): HA 4.272 4.272 4.069 0.203 RESID 108 (R): CA 56.778 56.778 57.730 -0.952 RESID 108 (R): CB 30.835 30.835 30.315 0.520 RESID 108 (R): H 8.041 8.041 7.752 0.289 RESID 109 (D): N 120.647 120.647 119.511 1.136 RESID 109 (D): CA 54.862 54.862 53.156 1.706 RESID 109 (D): H 8.331 8.331 8.132 0.199 RESID 110 (I): N 120.220 120.220 126.045 -5.825 RESID 110 (I): HA 4.140 4.140 4.252 -0.112 RESID 110 (I): CA 61.760 61.760 59.026 2.734 RESID 110 (I): CB 38.643 38.643 37.296 1.347 RESID 110 (I): H 7.910 7.910 8.590 -0.680 RESID 111 (V): N 122.698 122.698 128.994 -6.296 RESID 111 (V): HA 4.095 4.095 3.819 0.276 RESID 111 (V): CA 62.982 62.982 63.308 -0.326 RESID 111 (V): CB 32.438 32.438 32.362 0.076 RESID 111 (V): H 8.018 8.018 8.675 -0.657 RESID 112 (S): HA 4.439 4.439 4.154 0.285 RESID 112 (S): CA 58.581 58.581 58.596 -0.015 RESID 112 (S): CB 63.717 63.717 63.528 0.189 RESID 114 (N): HA 4.690 4.690 4.659 0.031 RESID 114 (N): CA 53.462 53.462 52.472 0.990 RESID 114 (N): CB 39.073 39.073 37.245 1.828 RESID 115 (N): HA 4.690 4.690 4.259 0.431 RESID 115 (N): CA 53.476 53.476 53.646 -0.170 RESID 115 (N): CB 39.073 39.073 37.041 2.032 RESID 116 (A): N 123.691 123.691 116.901 6.790 RESID 116 (A): HA 4.355 4.355 3.904 0.451 RESID 116 (A): CA 52.748 52.748 53.016 -0.268 RESID 116 (A): CB 19.559 19.559 17.694 1.865 RESID 116 (A): H 8.144 8.144 8.077 0.067 RESID 117 (E): N 120.174 120.174 116.642 3.532 RESID 117 (E): HA 4.284 4.284 3.769 0.515 RESID 117 (E): CA 56.731 56.731 58.297 -1.566 RESID 117 (E): CB 29.944 29.944 29.326 0.619 RESID 117 (E): H 8.234 8.234 8.159 0.075 N HA C CA CB H RESID 3 (M): -0.269 -0.008 ----- 0.658 0.197 -0.095 RESID 4 (G): 0.835 ----- ----- 1.341 ----- 0.526 RESID 5 (N): 7.607 -0.105 ----- 1.283 0.482 -0.261 RESID 7 (Y): 8.267 0.406 ----- -1.425 2.804 0.296 RESID 8 (K): 1.711 -0.125 ----- -0.016 1.601 0.185 RESID 9 (D): -1.547 -0.337 ----- 0.991 -3.216 -0.098 RESID 10 (N): -3.519 0.127 ----- 0.392 2.199 -0.501 RESID 11 (A): -2.076 0.127 ----- 1.294 ----- 0.575 RESID 12 (Y): -4.201 -0.014 ----- 0.222 -1.246 0.182 RESID 13 (I): -8.406 0.460 ----- -0.520 0.446 0.728 RESID 14 (Y): -5.765 -0.122 ----- -2.238 1.253 -0.199 RESID 15 (I): -1.167 -0.559 ----- -0.578 1.137 0.639 RESID 16 (G): 0.250 ----- ----- -0.203 ----- 1.177 RESID 17 (N): -1.799 0.051 ----- -0.879 0.396 -0.198 RESID 18 (L): 0.703 -0.639 ----- 0.082 -0.751 0.245 RESID 19 (N): 4.044 -0.389 ----- 1.451 -1.023 0.093 RESID 20 (R): 0.895 -0.079 ----- 0.151 -0.132 0.220 RESID 21 (E): -1.599 0.184 ----- -0.658 ----- 0.754 RESID 22 (L): -1.015 0.130 ----- 0.054 0.278 -0.102 RESID 23 (T): -1.676 -0.077 ----- 0.454 2.018 1.135 RESID 24 (E): 0.387 -0.356 ----- 1.984 ----- 1.591 RESID 25 (G): -2.140 ----- ----- 0.375 ----- 0.144 RESID 26 (D): -0.305 0.072 ----- 0.713 0.756 0.020 RESID 27 (I): -1.776 -0.207 ----- 0.001 -0.197 0.046 RESID 28 (L): -0.967 -0.122 ----- 0.573 0.888 0.603 RESID 29 (T): 3.672 0.139 ----- 0.011 0.392 -0.052 RESID 30 (V): -4.078 0.180 ----- -0.891 0.916 -0.529 RESID 31 (F): -3.533 -0.727 ----- 2.083 -1.832 0.436 RESID 32 (S): 2.609 1.453 ----- -1.153 1.333 -0.455 RESID 33 (E): -0.549 -1.732 ----- 1.369 ----- -1.284 RESID 34 (Y): -11.720 0.467 ----- -0.021 2.443 -1.092 RESID 35 (G): -3.179 ----- ----- -0.142 ----- -0.252 RESID 36 (V): -2.341 0.336 ----- -1.352 0.988 0.850 RESID 37 (P): ----- -0.007 ----- -0.729 -0.812 ----- RESID 38 (V): 2.046 0.139 ----- -0.914 0.582 0.958 RESID 39 (D): -1.670 0.078 ----- 0.649 -0.694 -0.238 RESID 40 (V): 0.216 0.427 ----- -0.353 0.266 -0.387 RESID 41 (I): -0.783 0.026 ----- -0.330 1.993 -0.255 RESID 42 (L): 0.986 -0.055 ----- 0.058 -0.091 0.381 RESID 43 (S): 1.639 -0.383 ----- -0.434 -0.584 -0.368 RESID 44 (R): 4.252 0.441 ----- 0.096 1.537 0.081 RESID 45 (D): 2.267 0.030 ----- -0.286 1.998 0.193 RESID 46 (E): 7.599 0.061 ----- 0.083 0.478 0.464 RESID 47 (N): -0.400 0.300 ----- -0.036 1.788 0.806 RESID 48 (T): -3.006 -0.016 ----- -0.430 0.741 0.878 RESID 49 (G): 2.248 ----- ----- 0.726 ----- 0.676 RESID 50 (E): 2.857 0.097 ----- -0.185 2.081 -0.667 RESID 51 (S): -0.043 0.075 ----- -0.469 0.252 0.400 RESID 52 (Q): 2.124 0.738 ----- -0.926 0.384 0.836 RESID 53 (G): 0.930 ----- ----- 1.771 ----- 0.264 RESID 54 (F): -2.062 -0.056 ----- 0.761 0.450 0.388 RESID 55 (A): 1.996 0.648 ----- -1.589 2.615 1.094 RESID 56 (Y): -2.239 0.226 ----- 0.575 0.932 0.076 RESID 57 (L): 5.302 -0.164 ----- 0.988 ----- -0.085 RESID 58 (K): 4.491 0.285 ----- 0.303 1.812 0.164 RESID 59 (Y): 5.824 0.286 ----- 2.660 ----- 1.333 RESID 60 (E): -0.810 -0.223 ----- 1.488 1.032 -0.106 RESID 61 (D): 0.153 -0.193 ----- -1.714 0.679 -0.206 RESID 62 (Q): 4.903 0.522 ----- -0.505 -0.948 0.154 RESID 63 (R): 2.451 -0.339 ----- -0.019 ----- 0.410 RESID 64 (S): 0.520 -0.501 ----- 2.025 ----- 0.419 RESID 65 (T): -6.024 -0.243 ----- 0.394 0.591 0.164 RESID 66 (I): 0.840 0.012 ----- -0.760 1.192 -0.558 RESID 67 (L): -6.916 -0.180 ----- -0.551 0.300 -0.817 RESID 68 (A): -0.674 -0.074 ----- 0.634 1.472 0.085 RESID 69 (V): 0.177 -0.183 ----- 0.029 0.100 0.168 RESID 70 (D): -1.506 -0.439 ----- 0.974 -1.198 0.341 RESID 71 (N): -6.206 0.616 ----- 0.720 3.395 -0.527 RESID 72 (L): -0.573 0.331 ----- 0.799 0.543 0.647 RESID 73 (N): -0.496 -0.261 ----- 2.836 1.098 -0.922 RESID 74 (G): 2.422 ----- ----- 0.971 ----- 0.804 RESID 75 (F): 0.523 -0.181 ----- 1.187 1.319 0.769 RESID 76 (K): 1.610 0.315 ----- 1.018 -0.231 -0.084 RESID 77 (I): -1.675 0.279 ----- -0.957 -0.675 -0.356 RESID 78 (G): ----- ----- ----- 1.903 ----- ----- RESID 79 (G): ----- ----- ----- 0.471 ----- ----- RESID 80 (R): -2.033 0.038 ----- 0.748 1.140 -0.139 RESID 81 (A): -1.123 -0.437 ----- 0.333 -0.099 0.202 RESID 82 (L): 4.081 -0.727 ----- 1.710 0.642 0.728 RESID 83 (K): 1.945 0.311 ----- 0.164 0.267 -0.849 RESID 84 (I): -1.615 0.453 ----- -0.732 2.901 0.069 RESID 85 (D): -3.044 0.225 ----- -0.093 1.303 0.423 RESID 86 (H): 1.010 -0.025 ----- 0.536 1.221 0.074 RESID 87 (T): -5.001 0.153 ----- -1.384 0.670 -0.316 RESID 88 (F): -5.323 -0.410 ----- 2.046 0.702 0.224 RESID 89 (Y): 1.636 -0.183 ----- 0.895 1.290 1.132 RESID 90 (R): -3.090 -0.104 ----- 0.090 1.245 -0.270 RESID 91 (P): ----- -0.128 ----- -0.028 0.101 ----- RESID 94 (S): ----- 0.236 ----- -0.550 0.167 ----- RESID 95 (L): ----- -0.209 ----- 0.977 0.285 ----- RESID 97 (K): ----- 0.266 ----- -0.280 2.975 ----- RESID 98 (Y): -1.700 0.421 ----- -3.468 0.195 -0.287 RESID 99 (Y): 1.865 0.303 ----- -2.970 0.768 -0.435 RESID 100 (E): 4.127 0.083 ----- -1.096 ----- 0.228 RESID 101 (A): 2.045 0.329 ----- -1.574 1.163 0.591 RESID 102 (V): 6.523 0.319 ----- -1.098 1.490 0.596 RESID 103 (K): 6.809 -0.211 ----- 1.762 -1.848 0.808 RESID 104 (E): 2.509 0.312 ----- -0.306 2.072 -0.652 RESID 105 (E): 3.786 0.158 ----- -1.533 0.443 -0.453 RESID 106 (L): 6.511 -0.425 ----- 0.305 0.212 0.568 RESID 107 (D): -1.465 -0.016 ----- 1.143 1.505 -0.041 RESID 108 (R): -0.423 0.203 ----- -0.952 0.520 0.289 RESID 109 (D): 1.136 ----- ----- 1.706 ----- 0.199 RESID 110 (I): -5.825 -0.112 ----- 2.734 1.347 -0.680 RESID 111 (V): -6.296 0.276 ----- -0.326 0.076 -0.657 RESID 112 (S): ----- 0.285 ----- -0.015 0.189 ----- RESID 114 (N): ----- 0.031 ----- 0.990 1.828 ----- RESID 115 (N): ----- 0.431 ----- -0.170 2.032 ----- RESID 116 (A): 6.790 0.451 ----- -0.268 1.865 0.067 RESID 117 (E): 3.532 0.515 ----- -1.566 0.619 0.075 DATA CS_STAT_INFO N RMS: 3.626 ppm Count: 100 Average Difference: -0.080 +/- 3.644 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 117 Average Difference: -0.049 +/- 0.399 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: 1.145 ppm Count: 111 Average Difference: -0.163 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 92 Average Difference: -0.710 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 100 Average Difference: -0.142 +/- 0.551 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.425 -0.090 RESID 2 (A): CA 53.634 53.634 52.087 1.547 RESID 2 (A): CB 19.441 19.441 19.565 -0.124 RESID 3 (M): N 120.791 120.791 123.207 -2.416 RESID 3 (M): HA 4.499 4.499 4.596 -0.097 RESID 3 (M): CA 55.772 55.772 54.755 1.017 RESID 3 (M): CB 32.968 32.968 31.500 1.468 RESID 3 (M): H 8.636 8.636 8.406 0.230 RESID 4 (G): N 109.879 109.879 111.098 -1.219 RESID 4 (G): CA 45.531 45.531 44.920 0.611 RESID 4 (G): H 8.391 8.391 8.637 -0.246 RESID 5 (N): N 124.309 124.309 117.031 7.278 RESID 5 (N): HA 4.661 4.661 4.456 0.205 RESID 5 (N): CA 53.419 53.419 53.411 0.008 RESID 5 (N): CB 39.059 39.059 38.100 0.959 RESID 5 (N): H 7.954 7.954 8.484 -0.530 RESID 7 (Y): N 120.088 120.088 122.219 -2.131 RESID 7 (Y): HA 4.463 4.463 4.393 0.070 RESID 7 (Y): CA 58.098 58.098 59.221 -1.123 RESID 7 (Y): CB 38.252 38.252 38.766 -0.513 RESID 7 (Y): H 8.013 8.013 8.611 -0.598 RESID 8 (K): N 121.766 121.766 126.506 -4.740 RESID 8 (K): HA 4.174 4.174 3.990 0.184 RESID 8 (K): CA 56.835 56.835 56.374 0.461 RESID 8 (K): CB 32.997 32.997 33.189 -0.192 RESID 8 (K): H 7.845 7.845 7.983 -0.138 RESID 9 (D): N 119.739 119.739 122.388 -2.649 RESID 9 (D): HA 4.477 4.477 4.670 -0.193 RESID 9 (D): CA 54.660 54.660 53.351 1.309 RESID 9 (D): CB 41.100 41.100 39.584 1.516 RESID 9 (D): H 8.043 8.043 8.316 -0.273 RESID 10 (N): N 119.260 119.260 121.690 -2.430 RESID 10 (N): HA 4.875 4.875 4.534 0.341 RESID 10 (N): CA 53.255 53.255 52.010 1.245 RESID 10 (N): CB 39.105 39.105 38.937 0.168 RESID 10 (N): H 8.174 8.174 7.562 0.612 RESID 11 (A): N 122.869 122.869 124.167 -1.298 RESID 11 (A): HA 4.544 4.544 4.469 0.075 RESID 11 (A): CA 52.866 52.866 51.812 1.054 RESID 11 (A): H 8.299 8.299 8.195 0.104 RESID 12 (Y): N 117.351 117.351 117.940 -0.589 RESID 12 (Y): HA 5.220 5.220 5.457 -0.237 RESID 12 (Y): CA 57.621 57.621 56.443 1.178 RESID 12 (Y): CB 41.631 41.631 42.773 -1.142 RESID 12 (Y): H 8.340 8.340 8.113 0.227 RESID 13 (I): N 112.184 112.184 120.276 -8.092 RESID 13 (I): HA 5.052 5.052 4.493 0.559 RESID 13 (I): CA 59.995 59.995 60.592 -0.597 RESID 13 (I): CB 40.418 40.418 39.240 1.178 RESID 13 (I): H 9.216 9.216 8.697 0.519 RESID 14 (Y): N 123.504 123.504 129.685 -6.181 RESID 14 (Y): HA 4.690 4.690 4.739 -0.049 RESID 14 (Y): CA 56.688 56.688 57.761 -1.073 RESID 14 (Y): CB 40.564 40.564 40.076 0.488 RESID 14 (Y): H 9.086 9.086 9.095 -0.009 RESID 15 (I): N 127.611 127.611 127.399 0.212 RESID 15 (I): HA 4.288 4.288 4.666 -0.378 RESID 15 (I): CA 59.654 59.654 59.996 -0.342 RESID 15 (I): CB 40.260 40.260 40.739 -0.479 RESID 15 (I): H 8.448 8.448 7.243 1.205 RESID 16 (G): N 112.660 112.660 111.529 1.131 RESID 16 (G): CA 43.240 43.240 43.351 -0.111 RESID 16 (G): H 9.438 9.438 9.004 0.434 RESID 17 (N): N 114.980 114.980 115.200 -0.220 RESID 17 (N): HA 4.439 4.439 4.347 0.092 RESID 17 (N): CA 53.251 53.251 54.005 -0.754 RESID 17 (N): CB 38.259 38.259 37.077 1.182 RESID 17 (N): H 8.497 8.497 8.720 -0.223 RESID 18 (L): N 115.182 115.182 114.260 0.922 RESID 18 (L): HA 4.068 4.068 4.605 -0.537 RESID 18 (L): CA 54.073 54.073 54.092 -0.019 RESID 18 (L): CB 42.912 42.912 42.931 -0.019 RESID 18 (L): H 7.859 7.859 7.660 0.199 RESID 19 (N): N 122.392 122.392 119.444 2.948 RESID 19 (N): HA 4.464 4.464 4.674 -0.210 RESID 19 (N): CA 54.087 54.087 53.052 1.035 RESID 19 (N): CB 38.703 38.703 39.647 -0.944 RESID 19 (N): H 8.727 8.727 8.494 0.233 RESID 20 (R): N 126.283 126.283 124.295 1.988 RESID 20 (R): HA 3.937 3.937 4.010 -0.073 RESID 20 (R): CA 58.719 58.719 58.492 0.227 RESID 20 (R): CB 29.719 29.719 30.154 -0.435 RESID 20 (R): H 8.940 8.940 8.643 0.297 RESID 21 (E): N 117.166 117.166 118.870 -1.704 RESID 21 (E): HA 4.321 4.321 4.179 0.142 RESID 21 (E): CA 56.778 56.778 56.868 -0.090 RESID 21 (E): H 8.867 8.867 8.062 0.805 RESID 22 (L): N 119.643 119.643 120.777 -1.134 RESID 22 (L): HA 4.540 4.540 4.289 0.251 RESID 22 (L): CA 55.505 55.505 56.044 -0.539 RESID 22 (L): CB 42.251 42.251 41.773 0.478 RESID 22 (L): H 7.324 7.324 7.349 -0.025 RESID 23 (T): N 114.564 114.564 119.578 -5.014 RESID 23 (T): HA 4.483 4.483 4.479 0.004 RESID 23 (T): CA 60.155 60.155 60.170 -0.015 RESID 23 (T): CB 73.000 73.000 71.438 1.562 RESID 23 (T): H 9.483 9.483 8.118 1.365 RESID 24 (E): N 120.458 120.458 120.820 -0.362 RESID 24 (E): HA 3.604 3.604 4.074 -0.470 RESID 24 (E): CA 62.158 62.158 60.130 2.028 RESID 24 (E): H 10.410 10.410 8.900 1.510 RESID 25 (G): N 105.261 105.261 107.479 -2.218 RESID 25 (G): CA 47.219 47.219 47.119 0.100 RESID 25 (G): H 8.402 8.402 7.716 0.686 RESID 26 (D): N 122.820 122.820 122.421 0.399 RESID 26 (D): HA 4.515 4.515 4.407 0.108 RESID 26 (D): CA 58.005 58.005 57.137 0.868 RESID 26 (D): CB 41.261 41.261 40.350 0.911 RESID 26 (D): H 7.539 7.539 7.973 -0.434 RESID 27 (I): N 118.686 118.686 120.519 -1.833 RESID 27 (I): HA 3.609 3.609 3.767 -0.158 RESID 27 (I): CA 65.348 65.348 65.278 0.070 RESID 27 (I): CB 37.789 37.789 37.902 -0.113 RESID 27 (I): H 7.832 7.832 7.759 0.073 RESID 28 (L): N 119.737 119.737 120.350 -0.613 RESID 28 (L): HA 3.790 3.790 3.827 -0.037 RESID 28 (L): CA 59.040 59.040 58.681 0.359 RESID 28 (L): CB 42.520 42.520 41.574 0.946 RESID 28 (L): H 8.731 8.731 7.772 0.959 RESID 29 (T): N 119.509 119.509 115.330 4.179 RESID 29 (T): HA 4.045 4.045 3.904 0.141 RESID 29 (T): CA 67.196 67.196 66.829 0.367 RESID 29 (T): CB 69.194 69.194 68.847 0.348 RESID 29 (T): H 8.251 8.251 7.687 0.564 RESID 30 (V): N 117.974 117.974 121.655 -3.681 RESID 30 (V): HA 3.869 3.869 3.731 0.138 RESID 30 (V): CA 65.727 65.727 66.490 -0.763 RESID 30 (V): CB 32.912 32.912 31.552 1.360 RESID 30 (V): H 7.627 7.627 7.913 -0.286 RESID 31 (F): N 113.937 113.937 117.922 -3.985 RESID 31 (F): HA 3.908 3.908 4.503 -0.595 RESID 31 (F): CA 62.044 62.044 59.715 2.329 RESID 31 (F): CB 37.217 37.217 38.815 -1.598 RESID 31 (F): H 8.903 8.903 8.608 0.295 RESID 32 (S): N 118.854 118.854 116.777 2.077 RESID 32 (S): HA 5.405 5.405 3.881 1.524 RESID 32 (S): CA 61.282 61.282 62.163 -0.881 RESID 32 (S): CB 64.055 64.055 62.736 1.319 RESID 32 (S): H 8.024 8.024 8.432 -0.408 RESID 33 (E): N 121.203 121.203 121.582 -0.379 RESID 33 (E): HA 2.246 2.246 3.998 -1.752 RESID 33 (E): CA 59.596 59.596 57.758 1.838 RESID 33 (E): H 6.935 6.935 8.322 -1.387 RESID 34 (Y): N 108.039 108.039 118.740 -10.701 RESID 34 (Y): HA 4.953 4.953 4.397 0.556 RESID 34 (Y): CA 57.226 57.226 57.876 -0.650 RESID 34 (Y): CB 38.821 38.821 37.613 1.208 RESID 34 (Y): H 6.254 6.254 7.560 -1.306 RESID 35 (G): N 103.601 103.601 106.938 -3.337 RESID 35 (G): CA 44.594 44.594 44.481 0.113 RESID 35 (G): H 7.247 7.247 7.175 0.072 RESID 36 (V): N 120.482 120.482 122.637 -2.155 RESID 36 (V): HA 4.537 4.537 4.038 0.499 RESID 36 (V): CA 59.942 59.942 60.717 -0.775 RESID 36 (V): CB 33.989 33.989 33.278 0.711 RESID 36 (V): H 8.549 8.549 7.479 1.070 RESID 37 (P): HA 4.543 4.543 4.545 -0.002 RESID 37 (P): CA 62.043 62.043 61.877 0.166 RESID 37 (P): CB 31.531 31.531 32.231 -0.700 RESID 38 (V): N 118.566 118.566 115.352 3.214 RESID 38 (V): HA 4.439 4.439 4.330 0.109 RESID 38 (V): CA 61.064 61.064 62.379 -1.315 RESID 38 (V): CB 32.842 32.842 32.423 0.419 RESID 38 (V): H 9.099 9.099 8.353 0.746 RESID 39 (D): N 118.912 118.912 119.116 -0.204 RESID 39 (D): HA 4.920 4.920 4.859 0.061 RESID 39 (D): CA 54.860 54.860 53.999 0.861 RESID 39 (D): CB 44.441 44.441 45.089 -0.648 RESID 39 (D): H 7.300 7.300 7.736 -0.436 RESID 40 (V): N 123.365 123.365 117.349 6.016 RESID 40 (V): HA 4.759 4.759 4.980 -0.221 RESID 40 (V): CA 61.259 61.259 60.127 1.132 RESID 40 (V): CB 34.464 34.464 35.494 -1.030 RESID 40 (V): H 8.052 8.052 8.357 -0.305 RESID 41 (I): N 127.951 127.951 124.172 3.779 RESID 41 (I): HA 4.361 4.361 4.378 -0.017 RESID 41 (I): CA 60.204 60.204 60.745 -0.541 RESID 41 (I): CB 41.220 41.220 39.857 1.363 RESID 41 (I): H 9.031 9.031 8.675 0.356 RESID 42 (L): N 130.034 130.034 129.885 0.149 RESID 42 (L): HA 4.415 4.415 4.529 -0.114 RESID 42 (L): CA 53.832 53.832 53.888 -0.056 RESID 42 (L): CB 44.353 44.353 42.621 1.732 RESID 42 (L): H 8.935 8.935 8.625 0.310 RESID 43 (S): N 121.977 121.977 120.503 1.474 RESID 43 (S): HA 4.092 4.092 4.548 -0.456 RESID 43 (S): CA 59.298 59.298 58.691 0.607 RESID 43 (S): CB 62.879 62.879 63.973 -1.094 RESID 43 (S): H 8.088 8.088 8.387 -0.299 RESID 44 (R): N 125.852 125.852 123.055 2.797 RESID 44 (R): HA 4.906 4.906 4.382 0.524 RESID 44 (R): CA 54.363 54.363 55.780 -1.417 RESID 44 (R): CB 34.095 34.095 33.564 0.531 RESID 44 (R): H 8.081 8.081 8.371 -0.290 RESID 45 (D): N 123.150 123.150 126.288 -3.138 RESID 45 (D): HA 4.425 4.425 4.756 -0.331 RESID 45 (D): CA 54.728 54.728 53.324 1.405 RESID 45 (D): CB 43.318 43.318 41.723 1.595 RESID 45 (D): H 8.594 8.594 8.591 0.002 RESID 46 (E): N 127.786 127.786 125.196 2.590 RESID 46 (E): HA 4.048 4.048 4.003 0.045 RESID 46 (E): CA 59.018 59.018 57.846 1.171 RESID 46 (E): CB 29.870 29.870 29.459 0.411 RESID 46 (E): H 9.250 9.250 8.755 0.495 RESID 47 (N): N 116.105 116.105 118.159 -2.054 RESID 47 (N): HA 4.825 4.825 4.552 0.273 RESID 47 (N): CA 55.321 55.321 55.483 -0.162 RESID 47 (N): CB 39.927 39.927 38.883 1.044 RESID 47 (N): H 8.857 8.857 8.969 -0.112 RESID 48 (T): N 108.395 108.395 110.955 -2.560 RESID 48 (T): HA 4.461 4.461 4.416 0.045 RESID 48 (T): CA 61.883 61.883 62.152 -0.269 RESID 48 (T): CB 71.194 71.194 70.063 1.131 RESID 48 (T): H 8.539 8.539 7.636 0.903 RESID 49 (G): N 110.910 110.910 110.752 0.158 RESID 49 (G): CA 45.706 45.706 44.776 0.930 RESID 49 (G): H 8.293 8.293 7.861 0.432 RESID 50 (E): N 120.328 120.328 118.065 2.263 RESID 50 (E): HA 4.162 4.162 4.014 0.148 RESID 50 (E): CA 56.540 56.540 56.624 -0.084 RESID 50 (E): CB 30.948 30.948 28.577 2.371 RESID 50 (E): H 7.854 7.854 8.428 -0.574 RESID 51 (S): N 117.235 117.235 113.846 3.389 RESID 51 (S): HA 4.391 4.391 4.480 -0.089 RESID 51 (S): CA 58.361 58.361 58.461 -0.100 RESID 51 (S): CB 64.438 64.438 64.119 0.319 RESID 51 (S): H 8.950 8.950 7.796 1.154 RESID 52 (Q): N 122.996 122.996 119.526 3.470 RESID 52 (Q): HA 4.516 4.516 4.290 0.226 RESID 52 (Q): CA 55.406 55.406 56.507 -1.101 RESID 52 (Q): CB 29.624 29.624 28.696 0.928 RESID 52 (Q): H 8.929 8.929 8.801 0.128 RESID 53 (G): N 106.139 106.139 106.731 -0.592 RESID 53 (G): CA 46.434 46.434 44.797 1.637 RESID 53 (G): H 8.876 8.876 7.714 1.162 RESID 54 (F): N 112.294 112.294 115.966 -3.672 RESID 54 (F): HA 5.436 5.436 4.707 0.729 RESID 54 (F): CA 55.464 55.464 54.535 0.929 RESID 54 (F): CB 41.207 41.207 39.125 2.082 RESID 54 (F): H 6.938 6.938 7.421 -0.483 RESID 55 (A): N 121.935 121.935 124.309 -2.374 RESID 55 (A): HA 5.051 5.051 4.389 0.662 RESID 55 (A): CA 49.517 49.517 51.193 -1.676 RESID 55 (A): CB 24.966 24.966 22.183 2.784 RESID 55 (A): H 9.098 9.098 7.869 1.229 RESID 56 (Y): N 114.799 114.799 118.584 -3.785 RESID 56 (Y): HA 5.652 5.652 4.915 0.737 RESID 56 (Y): CA 56.128 56.128 57.092 -0.964 RESID 56 (Y): CB 42.405 42.405 40.279 2.126 RESID 56 (Y): H 8.572 8.572 8.226 0.346 RESID 57 (L): N 123.129 123.129 124.591 -1.462 RESID 57 (L): HA 5.100 5.100 4.638 0.462 RESID 57 (L): CA 54.552 54.552 54.570 -0.018 RESID 57 (L): H 8.600 8.600 8.463 0.137 RESID 58 (K): N 126.556 126.556 126.179 0.377 RESID 58 (K): HA 4.553 4.553 4.638 -0.085 RESID 58 (K): CA 54.518 54.518 54.914 -0.396 RESID 58 (K): CB 36.254 36.254 34.752 1.502 RESID 58 (K): H 8.389 8.389 8.240 0.149 RESID 59 (Y): N 126.761 126.761 127.338 -0.577 RESID 59 (Y): HA 5.061 5.061 4.666 0.395 RESID 59 (Y): CA 58.271 58.271 55.981 2.290 RESID 59 (Y): H 9.035 9.035 8.801 0.234 RESID 60 (E): N 120.097 120.097 125.287 -5.190 RESID 60 (E): HA 3.890 3.890 3.918 -0.028 RESID 60 (E): CA 59.244 59.244 58.402 0.842 RESID 60 (E): CB 31.145 31.145 29.796 1.349 RESID 60 (E): H 8.796 8.796 8.582 0.214 RESID 61 (D): N 117.697 117.697 117.160 0.537 RESID 61 (D): HA 4.842 4.842 4.503 0.339 RESID 61 (D): CA 51.550 51.550 53.594 -2.044 RESID 61 (D): CB 43.258 43.258 41.034 2.224 RESID 61 (D): H 8.006 8.006 6.856 1.150 RESID 62 (Q): N 126.321 126.321 125.006 1.315 RESID 62 (Q): HA 4.223 4.223 4.121 0.102 RESID 62 (Q): CA 58.637 58.637 58.279 0.358 RESID 62 (Q): CB 27.994 27.994 29.075 -1.081 RESID 62 (Q): H 9.053 9.053 8.614 0.439 RESID 63 (R): N 121.086 121.086 118.860 2.226 RESID 63 (R): HA 3.654 3.654 4.125 -0.471 RESID 63 (R): CA 58.971 58.971 58.644 0.327 RESID 63 (R): H 8.960 8.960 8.075 0.885 RESID 64 (S): N 114.891 114.891 114.714 0.177 RESID 64 (S): HA 3.704 3.704 4.360 -0.656 RESID 64 (S): CA 63.589 63.589 62.351 1.238 RESID 64 (S): H 8.143 8.143 8.969 -0.826 RESID 65 (T): N 111.019 111.019 114.954 -3.935 RESID 65 (T): HA 3.765 3.765 4.183 -0.418 RESID 65 (T): CA 66.198 66.198 65.468 0.730 RESID 65 (T): CB 68.461 68.461 68.614 -0.153 RESID 65 (T): H 7.633 7.633 7.818 -0.185 RESID 66 (I): N 123.242 123.242 121.900 1.342 RESID 66 (I): HA 3.673 3.673 3.848 -0.175 RESID 66 (I): CA 64.506 64.506 65.449 -0.943 RESID 66 (I): CB 38.668 38.668 37.662 1.006 RESID 66 (I): H 6.648 6.648 7.710 -1.062 RESID 67 (L): N 113.375 113.375 120.188 -6.813 RESID 67 (L): HA 3.627 3.627 3.972 -0.345 RESID 67 (L): CA 57.678 57.678 58.422 -0.744 RESID 67 (L): CB 41.866 41.866 41.407 0.459 RESID 67 (L): H 6.899 6.899 7.938 -1.039 RESID 68 (A): N 120.327 120.327 121.140 -0.813 RESID 68 (A): HA 3.406 3.406 3.435 -0.029 RESID 68 (A): CA 55.643 55.643 54.995 0.648 RESID 68 (A): CB 19.395 19.395 18.223 1.172 RESID 68 (A): H 8.201 8.201 7.765 0.436 RESID 69 (V): N 118.977 118.977 118.580 0.397 RESID 69 (V): HA 3.221 3.221 3.522 -0.301 RESID 69 (V): CA 67.039 67.039 67.039 0.000 RESID 69 (V): CB 31.896 31.896 31.397 0.499 RESID 69 (V): H 8.235 8.235 8.229 0.006 RESID 70 (D): N 116.894 116.894 119.045 -2.151 RESID 70 (D): HA 3.941 3.941 4.468 -0.527 RESID 70 (D): CA 57.576 57.576 56.771 0.805 RESID 70 (D): CB 39.037 39.037 40.330 -1.293 RESID 70 (D): H 8.152 8.152 8.184 -0.031 RESID 71 (N): N 110.936 110.936 115.722 -4.786 RESID 71 (N): HA 5.009 5.009 4.601 0.408 RESID 71 (N): CA 55.710 55.710 54.380 1.330 RESID 71 (N): CB 42.091 42.091 39.685 2.406 RESID 71 (N): H 7.562 7.562 7.737 -0.175 RESID 72 (L): N 116.460 116.460 117.536 -1.076 RESID 72 (L): HA 4.686 4.686 4.243 0.443 RESID 72 (L): CA 54.411 54.411 54.243 0.168 RESID 72 (L): CB 42.477 42.477 42.752 -0.275 RESID 72 (L): H 8.406 8.406 7.844 0.562 RESID 73 (N): N 118.618 118.618 119.113 -0.495 RESID 73 (N): HA 4.419 4.419 4.543 -0.124 RESID 73 (N): CA 56.716 56.716 54.918 1.798 RESID 73 (N): CB 39.452 39.452 38.660 0.792 RESID 73 (N): H 6.956 6.956 8.192 -1.236 RESID 74 (G): N 116.095 116.095 114.588 1.507 RESID 74 (G): CA 45.912 45.912 45.326 0.586 RESID 74 (G): H 9.379 9.379 8.403 0.976 RESID 75 (F): N 123.354 123.354 122.628 0.726 RESID 75 (F): HA 4.311 4.311 4.408 -0.097 RESID 75 (F): CA 58.979 58.979 57.392 1.587 RESID 75 (F): CB 41.709 41.709 40.201 1.508 RESID 75 (F): H 8.211 8.211 7.422 0.789 RESID 76 (K): N 127.267 127.267 128.612 -1.345 RESID 76 (K): HA 4.598 4.598 4.349 0.249 RESID 76 (K): CA 56.529 56.529 56.535 -0.007 RESID 76 (K): CB 33.073 33.073 32.495 0.578 RESID 76 (K): H 7.648 7.648 8.068 -0.420 RESID 77 (I): N 121.576 121.576 126.804 -5.228 RESID 77 (I): HA 4.406 4.406 4.333 0.073 RESID 77 (I): CA 60.214 60.214 60.891 -0.677 RESID 77 (I): CB 40.048 40.048 40.448 -0.400 RESID 77 (I): H 8.100 8.100 9.090 -0.990 RESID 78 (G): CA 47.118 47.118 45.381 1.737 RESID 79 (G): CA 45.171 45.171 44.830 0.341 RESID 80 (R): N 119.377 119.377 120.611 -1.234 RESID 80 (R): HA 4.650 4.650 4.673 -0.023 RESID 80 (R): CA 54.849 54.849 54.268 0.581 RESID 80 (R): CB 33.411 33.411 33.594 -0.183 RESID 80 (R): H 7.379 7.379 7.631 -0.252 RESID 81 (A): N 126.782 126.782 123.915 2.867 RESID 81 (A): HA 4.137 4.137 4.320 -0.183 RESID 81 (A): CA 51.454 51.454 51.344 0.110 RESID 81 (A): CB 19.131 19.131 19.695 -0.564 RESID 81 (A): H 8.734 8.734 8.411 0.323 RESID 82 (L): N 125.769 125.769 122.836 2.933 RESID 82 (L): HA 4.390 4.390 4.413 -0.023 RESID 82 (L): CA 56.196 56.196 54.502 1.694 RESID 82 (L): CB 43.362 43.362 44.193 -0.831 RESID 82 (L): H 8.736 8.736 8.006 0.730 RESID 83 (K): N 123.851 123.851 124.256 -0.405 RESID 83 (K): HA 5.005 5.005 4.716 0.289 RESID 83 (K): CA 54.790 54.790 55.610 -0.820 RESID 83 (K): CB 34.212 34.212 34.407 -0.195 RESID 83 (K): H 7.838 7.838 8.292 -0.454 RESID 84 (I): N 125.629 125.629 125.389 0.240 RESID 84 (I): HA 5.576 5.576 5.197 0.379 RESID 84 (I): CA 58.513 58.513 59.592 -1.079 RESID 84 (I): CB 40.310 40.310 42.131 -1.821 RESID 84 (I): H 8.727 8.727 8.592 0.135 RESID 85 (D): N 124.427 124.427 124.292 0.135 RESID 85 (D): HA 5.094 5.094 4.905 0.189 RESID 85 (D): CA 52.697 52.697 52.877 -0.180 RESID 85 (D): CB 45.574 45.574 44.993 0.581 RESID 85 (D): H 8.960 8.960 9.002 -0.042 RESID 86 (H): N 121.356 121.356 119.346 2.010 RESID 86 (H): HA 4.635 4.635 4.799 -0.164 RESID 86 (H): CA 58.158 58.158 56.929 1.229 RESID 86 (H): CB 31.368 31.368 30.828 0.540 RESID 86 (H): H 8.783 8.783 8.646 0.137 RESID 87 (T): N 114.331 114.331 118.610 -4.279 RESID 87 (T): HA 4.691 4.691 4.696 -0.005 RESID 87 (T): CA 60.890 60.890 60.191 0.699 RESID 87 (T): CB 70.215 70.215 70.926 -0.711 RESID 87 (T): H 8.032 8.032 8.397 -0.365 RESID 88 (F): N 118.673 118.673 124.411 -5.738 RESID 88 (F): HA 4.305 4.305 4.870 -0.565 RESID 88 (F): CA 58.926 58.926 55.344 3.582 RESID 88 (F): CB 39.673 39.673 38.172 1.501 RESID 88 (F): H 8.233 8.233 8.147 0.086 RESID 89 (Y): N 124.182 124.182 123.361 0.821 RESID 89 (Y): HA 4.193 4.193 3.978 0.215 RESID 89 (Y): CA 58.510 58.510 58.172 0.338 RESID 89 (Y): CB 39.993 39.993 38.569 1.424 RESID 89 (Y): H 8.246 8.246 7.262 0.984 RESID 90 (R): N 125.111 125.111 128.465 -3.354 RESID 90 (R): HA 4.219 4.219 4.327 -0.108 RESID 90 (R): CA 52.511 52.511 52.491 0.020 RESID 90 (R): CB 31.298 31.298 30.808 0.490 RESID 90 (R): H 7.223 7.223 8.026 -0.803 RESID 91 (P): HA 4.028 4.028 4.084 -0.056 RESID 91 (P): CA 62.759 62.759 62.044 0.715 RESID 91 (P): CB 32.074 32.074 32.257 -0.183 RESID 94 (S): HA 4.466 4.466 4.226 0.240 RESID 94 (S): CA 58.273 58.273 58.381 -0.108 RESID 94 (S): CB 63.656 63.656 62.709 0.947 RESID 95 (L): HA 4.369 4.369 4.524 -0.155 RESID 95 (L): CA 55.482 55.482 54.696 0.786 RESID 95 (L): CB 42.350 42.350 41.142 1.208 RESID 97 (K): HA 4.197 4.197 4.495 -0.298 RESID 97 (K): CA 56.923 56.923 56.074 0.849 RESID 97 (K): CB 32.936 32.936 33.391 -0.455 RESID 98 (Y): N 120.486 120.486 124.936 -4.450 RESID 98 (Y): HA 4.477 4.477 4.738 -0.261 RESID 98 (Y): CA 58.249 58.249 58.608 -0.359 RESID 98 (Y): CB 38.659 38.659 40.228 -1.569 RESID 98 (Y): H 7.979 7.979 8.786 -0.807 RESID 99 (Y): N 120.784 120.784 126.550 -5.766 RESID 99 (Y): HA 4.455 4.455 4.410 0.045 RESID 99 (Y): CA 58.281 58.281 58.712 -0.431 RESID 99 (Y): CB 38.902 38.902 39.043 -0.141 RESID 99 (Y): H 7.918 7.918 8.000 -0.081 RESID 100 (E): N 122.033 122.033 122.336 -0.303 RESID 100 (E): HA 4.171 4.171 4.040 0.131 RESID 100 (E): CA 56.766 56.766 58.693 -1.927 RESID 100 (E): H 8.055 8.055 9.047 -0.992 RESID 101 (A): N 124.629 124.629 120.430 4.199 RESID 101 (A): HA 4.283 4.283 4.110 0.173 RESID 101 (A): CA 52.795 52.795 52.006 0.789 RESID 101 (A): CB 19.150 19.150 17.987 1.163 RESID 101 (A): H 8.040 8.040 7.591 0.449 RESID 102 (V): N 119.031 119.031 119.158 -0.127 RESID 102 (V): HA 4.039 4.039 3.848 0.191 RESID 102 (V): CA 62.675 62.675 63.021 -0.346 RESID 102 (V): CB 32.610 32.610 31.870 0.740 RESID 102 (V): H 7.960 7.960 7.231 0.729 RESID 103 (K): N 124.562 124.562 126.267 -1.705 RESID 103 (K): HA 4.258 4.258 3.851 0.407 RESID 103 (K): CA 56.797 56.797 58.432 -1.635 RESID 103 (K): CB 33.012 33.012 31.701 1.311 RESID 103 (K): H 8.207 8.207 8.460 -0.253 RESID 104 (E): N 121.722 121.722 121.602 0.120 RESID 104 (E): HA 4.263 4.263 4.150 0.113 RESID 104 (E): CA 57.034 57.034 56.959 0.075 RESID 104 (E): CB 30.351 30.351 28.498 1.853 RESID 104 (E): H 8.325 8.325 8.230 0.095 RESID 105 (E): N 121.479 121.479 122.872 -1.393 RESID 105 (E): HA 4.264 4.264 4.436 -0.172 RESID 105 (E): CA 56.802 56.802 56.378 0.424 RESID 105 (E): CB 30.351 30.351 30.266 0.085 RESID 105 (E): H 8.288 8.288 8.001 0.287 RESID 106 (L): N 122.549 122.549 120.984 1.565 RESID 106 (L): HA 4.316 4.316 4.311 0.005 RESID 106 (L): CA 55.545 55.545 55.247 0.298 RESID 106 (L): CB 42.538 42.538 42.314 0.224 RESID 106 (L): H 8.154 8.154 8.117 0.037 RESID 107 (D): N 120.656 120.656 118.016 2.640 RESID 107 (D): HA 4.587 4.587 4.519 0.068 RESID 107 (D): CA 54.715 54.715 55.569 -0.854 RESID 107 (D): CB 41.125 41.125 41.523 -0.398 RESID 107 (D): H 8.273 8.273 7.814 0.459 RESID 108 (R): N 120.710 120.710 120.770 -0.060 RESID 108 (R): HA 4.272 4.272 4.344 -0.072 RESID 108 (R): CA 56.778 56.778 56.078 0.700 RESID 108 (R): CB 30.835 30.835 30.766 0.069 RESID 108 (R): H 8.041 8.041 8.350 -0.309 RESID 109 (D): N 120.647 120.647 121.775 -1.128 RESID 109 (D): CA 54.862 54.862 53.532 1.331 RESID 109 (D): H 8.331 8.331 8.104 0.227 RESID 110 (I): N 120.220 120.220 113.549 6.671 RESID 110 (I): HA 4.140 4.140 4.457 -0.317 RESID 110 (I): CA 61.760 61.760 59.717 2.043 RESID 110 (I): CB 38.643 38.643 40.114 -1.471 RESID 110 (I): H 7.910 7.910 7.733 0.177 RESID 111 (V): N 122.698 122.698 118.946 3.752 RESID 111 (V): HA 4.095 4.095 4.453 -0.358 RESID 111 (V): CA 62.982 62.982 61.736 1.246 RESID 111 (V): CB 32.438 32.438 32.338 0.100 RESID 111 (V): H 8.018 8.018 8.367 -0.349 RESID 112 (S): HA 4.439 4.439 4.222 0.217 RESID 112 (S): CA 58.581 58.581 59.663 -1.082 RESID 112 (S): CB 63.717 63.717 63.000 0.717 RESID 114 (N): HA 4.690 4.690 4.880 -0.190 RESID 114 (N): CA 53.462 53.462 52.001 1.461 RESID 114 (N): CB 39.073 39.073 41.780 -2.707 RESID 115 (N): HA 4.690 4.690 4.616 0.074 RESID 115 (N): CA 53.476 53.476 54.305 -0.829 RESID 115 (N): CB 39.073 39.073 37.905 1.168 RESID 116 (A): N 123.691 123.691 122.207 1.484 RESID 116 (A): HA 4.355 4.355 4.196 0.159 RESID 116 (A): CA 52.748 52.748 54.050 -1.302 RESID 116 (A): CB 19.559 19.559 18.773 0.786 RESID 116 (A): H 8.144 8.144 8.116 0.028 RESID 117 (E): N 120.174 120.174 114.662 5.512 RESID 117 (E): HA 4.284 4.284 4.346 -0.062 RESID 117 (E): CA 56.731 56.731 55.318 1.413 RESID 117 (E): CB 29.944 29.944 31.538 -1.594 RESID 117 (E): H 8.234 8.234 7.780 0.454 N HA C CA CB H RESID 3 (M): -2.416 -0.097 ----- 1.017 1.468 0.230 RESID 4 (G): -1.219 ----- ----- 0.611 ----- -0.246 RESID 5 (N): 7.278 0.205 ----- 0.008 0.959 -0.530 RESID 7 (Y): -2.131 0.070 ----- -1.123 -0.513 -0.598 RESID 8 (K): -4.740 0.184 ----- 0.461 -0.192 -0.138 RESID 9 (D): -2.649 -0.193 ----- 1.309 1.516 -0.273 RESID 10 (N): -2.430 0.341 ----- 1.245 0.168 0.612 RESID 11 (A): -1.298 0.075 ----- 1.054 ----- 0.104 RESID 12 (Y): -0.589 -0.237 ----- 1.178 -1.142 0.227 RESID 13 (I): -8.092 0.559 ----- -0.597 1.178 0.519 RESID 14 (Y): -6.181 -0.049 ----- -1.073 0.488 -0.009 RESID 15 (I): 0.212 -0.378 ----- -0.342 -0.479 1.205 RESID 16 (G): 1.131 ----- ----- -0.111 ----- 0.434 RESID 17 (N): -0.220 0.092 ----- -0.754 1.182 -0.223 RESID 18 (L): 0.922 -0.537 ----- -0.019 -0.019 0.199 RESID 19 (N): 2.948 -0.210 ----- 1.035 -0.944 0.233 RESID 20 (R): 1.988 -0.073 ----- 0.227 -0.435 0.297 RESID 21 (E): -1.704 0.142 ----- -0.090 ----- 0.805 RESID 22 (L): -1.134 0.251 ----- -0.539 0.478 -0.025 RESID 23 (T): -5.014 0.004 ----- -0.015 1.562 1.365 RESID 24 (E): -0.362 -0.470 ----- 2.028 ----- 1.510 RESID 25 (G): -2.218 ----- ----- 0.100 ----- 0.686 RESID 26 (D): 0.399 0.108 ----- 0.868 0.911 -0.434 RESID 27 (I): -1.833 -0.158 ----- 0.070 -0.113 0.073 RESID 28 (L): -0.613 -0.037 ----- 0.359 0.946 0.959 RESID 29 (T): 4.179 0.141 ----- 0.367 0.348 0.564 RESID 30 (V): -3.681 0.138 ----- -0.763 1.360 -0.286 RESID 31 (F): -3.985 -0.595 ----- 2.329 -1.598 0.295 RESID 32 (S): 2.077 1.524 ----- -0.881 1.319 -0.408 RESID 33 (E): -0.379 -1.752 ----- 1.838 ----- -1.387 RESID 34 (Y): -10.701 0.556 ----- -0.650 1.208 -1.306 RESID 35 (G): -3.337 ----- ----- 0.113 ----- 0.072 RESID 36 (V): -2.155 0.499 ----- -0.775 0.711 1.070 RESID 37 (P): ----- -0.002 ----- 0.166 -0.700 ----- RESID 38 (V): 3.214 0.109 ----- -1.315 0.419 0.746 RESID 39 (D): -0.204 0.061 ----- 0.861 -0.648 -0.436 RESID 40 (V): 6.016 -0.221 ----- 1.132 -1.030 -0.305 RESID 41 (I): 3.779 -0.017 ----- -0.541 1.363 0.356 RESID 42 (L): 0.149 -0.114 ----- -0.056 1.732 0.310 RESID 43 (S): 1.474 -0.456 ----- 0.607 -1.094 -0.299 RESID 44 (R): 2.797 0.524 ----- -1.417 0.531 -0.290 RESID 45 (D): -3.138 -0.331 ----- 1.405 1.595 0.002 RESID 46 (E): 2.590 0.045 ----- 1.171 0.411 0.495 RESID 47 (N): -2.054 0.273 ----- -0.162 1.044 -0.112 RESID 48 (T): -2.560 0.045 ----- -0.269 1.131 0.903 RESID 49 (G): 0.158 ----- ----- 0.930 ----- 0.432 RESID 50 (E): 2.263 0.148 ----- -0.084 2.371 -0.574 RESID 51 (S): 3.389 -0.089 ----- -0.100 0.319 1.154 RESID 52 (Q): 3.470 0.226 ----- -1.101 0.928 0.128 RESID 53 (G): -0.592 ----- ----- 1.637 ----- 1.162 RESID 54 (F): -3.672 0.729 ----- 0.929 2.082 -0.483 RESID 55 (A): -2.374 0.662 ----- -1.676 2.784 1.229 RESID 56 (Y): -3.785 0.737 ----- -0.964 2.126 0.346 RESID 57 (L): -1.462 0.462 ----- -0.018 ----- 0.137 RESID 58 (K): 0.377 -0.085 ----- -0.396 1.502 0.149 RESID 59 (Y): -0.577 0.395 ----- 2.290 ----- 0.234 RESID 60 (E): -5.190 -0.028 ----- 0.842 1.349 0.214 RESID 61 (D): 0.537 0.339 ----- -2.044 2.224 1.150 RESID 62 (Q): 1.315 0.102 ----- 0.358 -1.081 0.439 RESID 63 (R): 2.226 -0.471 ----- 0.327 ----- 0.885 RESID 64 (S): 0.177 -0.656 ----- 1.238 ----- -0.826 RESID 65 (T): -3.935 -0.418 ----- 0.730 -0.153 -0.185 RESID 66 (I): 1.342 -0.175 ----- -0.943 1.006 -1.062 RESID 67 (L): -6.813 -0.345 ----- -0.744 0.459 -1.039 RESID 68 (A): -0.813 -0.029 ----- 0.648 1.172 0.436 RESID 69 (V): 0.397 -0.301 ----- 0.000 0.499 0.006 RESID 70 (D): -2.151 -0.527 ----- 0.805 -1.293 -0.031 RESID 71 (N): -4.786 0.408 ----- 1.330 2.406 -0.175 RESID 72 (L): -1.076 0.443 ----- 0.168 -0.275 0.562 RESID 73 (N): -0.495 -0.124 ----- 1.798 0.792 -1.236 RESID 74 (G): 1.507 ----- ----- 0.586 ----- 0.976 RESID 75 (F): 0.726 -0.097 ----- 1.587 1.508 0.789 RESID 76 (K): -1.345 0.249 ----- -0.007 0.578 -0.420 RESID 77 (I): -5.228 0.073 ----- -0.677 -0.400 -0.990 RESID 78 (G): ----- ----- ----- 1.737 ----- ----- RESID 79 (G): ----- ----- ----- 0.341 ----- ----- RESID 80 (R): -1.234 -0.023 ----- 0.581 -0.183 -0.252 RESID 81 (A): 2.867 -0.183 ----- 0.110 -0.564 0.323 RESID 82 (L): 2.933 -0.023 ----- 1.694 -0.831 0.730 RESID 83 (K): -0.405 0.289 ----- -0.820 -0.195 -0.454 RESID 84 (I): 0.240 0.379 ----- -1.079 -1.821 0.135 RESID 85 (D): 0.135 0.189 ----- -0.180 0.581 -0.042 RESID 86 (H): 2.010 -0.164 ----- 1.229 0.540 0.137 RESID 87 (T): -4.279 -0.005 ----- 0.699 -0.711 -0.365 RESID 88 (F): -5.738 -0.565 ----- 3.582 1.501 0.086 RESID 89 (Y): 0.821 0.215 ----- 0.338 1.424 0.984 RESID 90 (R): -3.354 -0.108 ----- 0.020 0.490 -0.803 RESID 91 (P): ----- -0.056 ----- 0.715 -0.183 ----- RESID 94 (S): ----- 0.240 ----- -0.108 0.947 ----- RESID 95 (L): ----- -0.155 ----- 0.786 1.208 ----- RESID 97 (K): ----- -0.298 ----- 0.849 -0.455 ----- RESID 98 (Y): -4.450 -0.261 ----- -0.359 -1.569 -0.807 RESID 99 (Y): -5.766 0.045 ----- -0.431 -0.141 -0.081 RESID 100 (E): -0.303 0.131 ----- -1.927 ----- -0.992 RESID 101 (A): 4.199 0.173 ----- 0.789 1.163 0.449 RESID 102 (V): -0.127 0.191 ----- -0.346 0.740 0.729 RESID 103 (K): -1.705 0.407 ----- -1.635 1.311 -0.253 RESID 104 (E): 0.120 0.113 ----- 0.075 1.853 0.095 RESID 105 (E): -1.393 -0.172 ----- 0.424 0.085 0.287 RESID 106 (L): 1.565 0.005 ----- 0.298 0.224 0.037 RESID 107 (D): 2.640 0.068 ----- -0.854 -0.398 0.459 RESID 108 (R): -0.060 -0.072 ----- 0.700 0.069 -0.309 RESID 109 (D): -1.128 ----- ----- 1.331 ----- 0.227 RESID 110 (I): 6.671 -0.317 ----- 2.043 -1.471 0.177 RESID 111 (V): 3.752 -0.358 ----- 1.246 0.100 -0.349 RESID 112 (S): ----- 0.217 ----- -1.082 0.717 ----- RESID 114 (N): ----- -0.190 ----- 1.461 -2.707 ----- RESID 115 (N): ----- 0.074 ----- -0.829 1.168 ----- RESID 116 (A): 1.484 0.159 ----- -1.302 0.786 0.028 RESID 117 (E): 5.512 -0.062 ----- 1.413 -1.594 0.454 DATA CS_STAT_INFO N RMS: 3.204 ppm Count: 100 Average Difference: 0.573 +/- 3.168 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 117 Average Difference: -0.032 +/- 0.380 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: 1.052 ppm Count: 111 Average Difference: -0.275 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.150 ppm Count: 92 Average Difference: -0.413 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 100 Average Difference: -0.110 +/- 0.616 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.386 -0.051 RESID 2 (A): CA 53.634 53.634 52.155 1.479 RESID 2 (A): CB 19.441 19.441 19.629 -0.188 RESID 3 (M): N 120.791 120.791 121.446 -0.655 RESID 3 (M): HA 4.499 4.499 4.452 0.047 RESID 3 (M): CA 55.772 55.772 55.381 0.391 RESID 3 (M): CB 32.968 32.968 33.176 -0.208 RESID 3 (M): H 8.636 8.636 8.354 0.282 RESID 4 (G): N 109.879 109.879 113.641 -3.762 RESID 4 (G): CA 45.531 45.531 44.475 1.056 RESID 4 (G): H 8.391 8.391 8.781 -0.390 RESID 5 (N): N 124.309 124.309 118.640 5.669 RESID 5 (N): HA 4.661 4.661 4.719 -0.058 RESID 5 (N): CA 53.419 53.419 52.638 0.781 RESID 5 (N): CB 39.059 39.059 38.884 0.175 RESID 5 (N): H 7.954 7.954 8.604 -0.650 RESID 7 (Y): N 120.088 120.088 117.540 2.548 RESID 7 (Y): HA 4.463 4.463 4.613 -0.150 RESID 7 (Y): CA 58.098 58.098 57.191 0.907 RESID 7 (Y): CB 38.252 38.252 39.896 -1.644 RESID 7 (Y): H 8.013 8.013 7.871 0.142 RESID 8 (K): N 121.766 121.766 118.650 3.116 RESID 8 (K): HA 4.174 4.174 4.024 0.150 RESID 8 (K): CA 56.835 56.835 56.995 -0.160 RESID 8 (K): CB 32.997 32.997 31.351 1.646 RESID 8 (K): H 7.845 7.845 8.744 -0.899 RESID 9 (D): N 119.739 119.739 119.722 0.017 RESID 9 (D): HA 4.477 4.477 4.807 -0.330 RESID 9 (D): CA 54.660 54.660 54.062 0.598 RESID 9 (D): CB 41.100 41.100 39.998 1.102 RESID 9 (D): H 8.043 8.043 8.502 -0.459 RESID 10 (N): N 119.260 119.260 123.907 -4.647 RESID 10 (N): HA 4.875 4.875 4.822 0.053 RESID 10 (N): CA 53.255 53.255 52.763 0.492 RESID 10 (N): CB 39.105 39.105 39.538 -0.433 RESID 10 (N): H 8.174 8.174 8.001 0.173 RESID 11 (A): N 122.869 122.869 124.114 -1.245 RESID 11 (A): HA 4.544 4.544 4.471 0.073 RESID 11 (A): CA 52.866 52.866 52.230 0.636 RESID 11 (A): H 8.299 8.299 8.311 -0.012 RESID 12 (Y): N 117.351 117.351 116.586 0.765 RESID 12 (Y): HA 5.220 5.220 5.096 0.124 RESID 12 (Y): CA 57.621 57.621 56.517 1.104 RESID 12 (Y): CB 41.631 41.631 42.779 -1.149 RESID 12 (Y): H 8.340 8.340 8.687 -0.347 RESID 13 (I): N 112.184 112.184 119.501 -7.317 RESID 13 (I): HA 5.052 5.052 4.344 0.708 RESID 13 (I): CA 59.995 59.995 60.556 -0.561 RESID 13 (I): CB 40.418 40.418 38.647 1.771 RESID 13 (I): H 9.216 9.216 8.320 0.896 RESID 14 (Y): N 123.504 123.504 129.855 -6.351 RESID 14 (Y): HA 4.690 4.690 4.816 -0.126 RESID 14 (Y): CA 56.688 56.688 57.762 -1.074 RESID 14 (Y): CB 40.564 40.564 40.058 0.506 RESID 14 (Y): H 9.086 9.086 9.157 -0.071 RESID 15 (I): N 127.611 127.611 128.034 -0.423 RESID 15 (I): HA 4.288 4.288 4.499 -0.211 RESID 15 (I): CA 59.654 59.654 59.966 -0.312 RESID 15 (I): CB 40.260 40.260 39.887 0.373 RESID 15 (I): H 8.448 8.448 8.050 0.398 RESID 16 (G): N 112.660 112.660 111.764 0.896 RESID 16 (G): CA 43.240 43.240 43.548 -0.308 RESID 16 (G): H 9.438 9.438 8.195 1.243 RESID 17 (N): N 114.980 114.980 117.263 -2.283 RESID 17 (N): HA 4.439 4.439 4.395 0.044 RESID 17 (N): CA 53.251 53.251 53.871 -0.620 RESID 17 (N): CB 38.259 38.259 37.858 0.400 RESID 17 (N): H 8.497 8.497 8.268 0.230 RESID 18 (L): N 115.182 115.182 115.168 0.014 RESID 18 (L): HA 4.068 4.068 4.617 -0.549 RESID 18 (L): CA 54.073 54.073 54.231 -0.158 RESID 18 (L): CB 42.912 42.912 42.590 0.322 RESID 18 (L): H 7.859 7.859 7.237 0.622 RESID 19 (N): N 122.392 122.392 119.072 3.320 RESID 19 (N): HA 4.464 4.464 4.637 -0.173 RESID 19 (N): CA 54.087 54.087 52.870 1.217 RESID 19 (N): CB 38.703 38.703 39.805 -1.102 RESID 19 (N): H 8.727 8.727 8.584 0.143 RESID 20 (R): N 126.283 126.283 124.304 1.979 RESID 20 (R): HA 3.937 3.937 3.997 -0.060 RESID 20 (R): CA 58.719 58.719 58.453 0.266 RESID 20 (R): CB 29.719 29.719 30.073 -0.354 RESID 20 (R): H 8.940 8.940 8.751 0.189 RESID 21 (E): N 117.166 117.166 117.515 -0.349 RESID 21 (E): HA 4.321 4.321 4.231 0.090 RESID 21 (E): CA 56.778 56.778 56.790 -0.012 RESID 21 (E): H 8.867 8.867 8.164 0.703 RESID 22 (L): N 119.643 119.643 121.477 -1.834 RESID 22 (L): HA 4.540 4.540 4.140 0.400 RESID 22 (L): CA 55.505 55.505 55.387 0.118 RESID 22 (L): CB 42.251 42.251 41.623 0.628 RESID 22 (L): H 7.324 7.324 7.479 -0.155 RESID 23 (T): N 114.564 114.564 116.717 -2.153 RESID 23 (T): HA 4.483 4.483 4.515 -0.032 RESID 23 (T): CA 60.155 60.155 59.960 0.195 RESID 23 (T): CB 73.000 73.000 71.378 1.622 RESID 23 (T): H 9.483 9.483 8.036 1.447 RESID 24 (E): N 120.458 120.458 120.975 -0.517 RESID 24 (E): HA 3.604 3.604 3.939 -0.335 RESID 24 (E): CA 62.158 62.158 60.184 1.974 RESID 24 (E): H 10.410 10.410 8.884 1.526 RESID 25 (G): N 105.261 105.261 106.474 -1.213 RESID 25 (G): CA 47.219 47.219 46.960 0.259 RESID 25 (G): H 8.402 8.402 8.264 0.138 RESID 26 (D): N 122.820 122.820 123.184 -0.364 RESID 26 (D): HA 4.515 4.515 4.457 0.058 RESID 26 (D): CA 58.005 58.005 57.212 0.793 RESID 26 (D): CB 41.261 41.261 40.459 0.802 RESID 26 (D): H 7.539 7.539 7.583 -0.044 RESID 27 (I): N 118.686 118.686 120.580 -1.894 RESID 27 (I): HA 3.609 3.609 3.802 -0.193 RESID 27 (I): CA 65.348 65.348 65.291 0.057 RESID 27 (I): CB 37.789 37.789 37.907 -0.118 RESID 27 (I): H 7.832 7.832 7.789 0.043 RESID 28 (L): N 119.737 119.737 120.799 -1.062 RESID 28 (L): HA 3.790 3.790 3.891 -0.101 RESID 28 (L): CA 59.040 59.040 58.651 0.389 RESID 28 (L): CB 42.520 42.520 41.552 0.968 RESID 28 (L): H 8.731 8.731 7.999 0.732 RESID 29 (T): N 119.509 119.509 115.202 4.307 RESID 29 (T): HA 4.045 4.045 3.982 0.063 RESID 29 (T): CA 67.196 67.196 66.536 0.660 RESID 29 (T): CB 69.194 69.194 68.471 0.723 RESID 29 (T): H 8.251 8.251 7.821 0.430 RESID 30 (V): N 117.974 117.974 121.456 -3.482 RESID 30 (V): HA 3.869 3.869 3.725 0.144 RESID 30 (V): CA 65.727 65.727 66.535 -0.808 RESID 30 (V): CB 32.912 32.912 32.057 0.855 RESID 30 (V): H 7.627 7.627 7.887 -0.260 RESID 31 (F): N 113.937 113.937 118.087 -4.150 RESID 31 (F): HA 3.908 3.908 4.503 -0.595 RESID 31 (F): CA 62.044 62.044 60.259 1.785 RESID 31 (F): CB 37.217 37.217 38.685 -1.468 RESID 31 (F): H 8.903 8.903 8.969 -0.066 RESID 32 (S): N 118.854 118.854 116.119 2.735 RESID 32 (S): HA 5.405 5.405 4.049 1.356 RESID 32 (S): CA 61.282 61.282 62.560 -1.278 RESID 32 (S): CB 64.055 64.055 63.051 1.004 RESID 32 (S): H 8.024 8.024 8.293 -0.269 RESID 33 (E): N 121.203 121.203 120.699 0.504 RESID 33 (E): HA 2.246 2.246 4.001 -1.755 RESID 33 (E): CA 59.596 59.596 58.089 1.507 RESID 33 (E): H 6.935 6.935 8.183 -1.248 RESID 34 (Y): N 108.039 108.039 119.559 -11.520 RESID 34 (Y): HA 4.953 4.953 4.356 0.597 RESID 34 (Y): CA 57.226 57.226 56.940 0.286 RESID 34 (Y): CB 38.821 38.821 36.188 2.633 RESID 34 (Y): H 6.254 6.254 6.989 -0.735 RESID 35 (G): N 103.601 103.601 107.525 -3.924 RESID 35 (G): CA 44.594 44.594 44.550 0.044 RESID 35 (G): H 7.247 7.247 7.398 -0.151 RESID 36 (V): N 120.482 120.482 123.495 -3.013 RESID 36 (V): HA 4.537 4.537 4.355 0.182 RESID 36 (V): CA 59.942 59.942 60.184 -0.242 RESID 36 (V): CB 33.989 33.989 32.742 1.246 RESID 36 (V): H 8.549 8.549 7.872 0.677 RESID 37 (P): HA 4.543 4.543 4.685 -0.142 RESID 37 (P): CA 62.043 62.043 62.126 -0.083 RESID 37 (P): CB 31.531 31.531 32.538 -1.007 RESID 38 (V): N 118.566 118.566 114.737 3.829 RESID 38 (V): HA 4.439 4.439 4.317 0.122 RESID 38 (V): CA 61.064 61.064 62.125 -1.061 RESID 38 (V): CB 32.842 32.842 32.302 0.540 RESID 38 (V): H 9.099 9.099 8.051 1.048 RESID 39 (D): N 118.912 118.912 119.620 -0.708 RESID 39 (D): HA 4.920 4.920 4.860 0.060 RESID 39 (D): CA 54.860 54.860 54.149 0.711 RESID 39 (D): CB 44.441 44.441 44.700 -0.259 RESID 39 (D): H 7.300 7.300 7.490 -0.190 RESID 40 (V): N 123.365 123.365 121.117 2.248 RESID 40 (V): HA 4.759 4.759 4.381 0.378 RESID 40 (V): CA 61.259 61.259 61.306 -0.047 RESID 40 (V): CB 34.464 34.464 34.225 0.239 RESID 40 (V): H 8.052 8.052 8.502 -0.450 RESID 41 (I): N 127.951 127.951 127.887 0.064 RESID 41 (I): HA 4.361 4.361 4.409 -0.048 RESID 41 (I): CA 60.204 60.204 60.755 -0.551 RESID 41 (I): CB 41.220 41.220 39.538 1.682 RESID 41 (I): H 9.031 9.031 8.573 0.458 RESID 42 (L): N 130.034 130.034 124.217 5.817 RESID 42 (L): HA 4.415 4.415 4.699 -0.284 RESID 42 (L): CA 53.832 53.832 53.426 0.406 RESID 42 (L): CB 44.353 44.353 42.822 1.531 RESID 42 (L): H 8.935 8.935 8.271 0.664 RESID 43 (S): N 121.977 121.977 118.193 3.784 RESID 43 (S): HA 4.092 4.092 4.340 -0.248 RESID 43 (S): CA 59.298 59.298 58.573 0.725 RESID 43 (S): CB 62.879 62.879 64.042 -1.163 RESID 43 (S): H 8.088 8.088 8.339 -0.251 RESID 44 (R): N 125.852 125.852 120.990 4.862 RESID 44 (R): HA 4.906 4.906 4.424 0.482 RESID 44 (R): CA 54.363 54.363 54.868 -0.505 RESID 44 (R): CB 34.095 34.095 33.175 0.920 RESID 44 (R): H 8.081 8.081 8.097 -0.016 RESID 45 (D): N 123.150 123.150 122.366 0.784 RESID 45 (D): HA 4.425 4.425 4.824 -0.399 RESID 45 (D): CA 54.728 54.728 53.425 1.303 RESID 45 (D): CB 43.318 43.318 42.488 0.830 RESID 45 (D): H 8.594 8.594 7.998 0.596 RESID 46 (E): N 127.786 127.786 123.660 4.126 RESID 46 (E): HA 4.048 4.048 4.088 -0.040 RESID 46 (E): CA 59.018 59.018 58.665 0.353 RESID 46 (E): CB 29.870 29.870 29.686 0.184 RESID 46 (E): H 9.250 9.250 8.902 0.348 RESID 47 (N): N 116.105 116.105 118.174 -2.069 RESID 47 (N): HA 4.825 4.825 4.527 0.298 RESID 47 (N): CA 55.321 55.321 55.432 -0.111 RESID 47 (N): CB 39.927 39.927 38.500 1.427 RESID 47 (N): H 8.857 8.857 8.585 0.272 RESID 48 (T): N 108.395 108.395 107.889 0.506 RESID 48 (T): HA 4.461 4.461 4.474 -0.013 RESID 48 (T): CA 61.883 61.883 62.172 -0.289 RESID 48 (T): CB 71.194 71.194 70.156 1.038 RESID 48 (T): H 8.539 8.539 7.719 0.820 RESID 49 (G): N 110.910 110.910 112.447 -1.537 RESID 49 (G): CA 45.706 45.706 45.042 0.664 RESID 49 (G): H 8.293 8.293 8.659 -0.366 RESID 50 (E): N 120.328 120.328 116.685 3.643 RESID 50 (E): HA 4.162 4.162 4.663 -0.501 RESID 50 (E): CA 56.540 56.540 54.773 1.767 RESID 50 (E): CB 30.948 30.948 32.876 -1.928 RESID 50 (E): H 7.854 7.854 8.084 -0.230 RESID 51 (S): N 117.235 117.235 116.180 1.055 RESID 51 (S): HA 4.391 4.391 4.592 -0.201 RESID 51 (S): CA 58.361 58.361 57.193 1.168 RESID 51 (S): CB 64.438 64.438 63.993 0.445 RESID 51 (S): H 8.950 8.950 8.471 0.479 RESID 52 (Q): N 122.996 122.996 119.214 3.782 RESID 52 (Q): HA 4.516 4.516 4.414 0.102 RESID 52 (Q): CA 55.406 55.406 56.289 -0.883 RESID 52 (Q): CB 29.624 29.624 29.045 0.579 RESID 52 (Q): H 8.929 8.929 8.674 0.255 RESID 53 (G): N 106.139 106.139 107.277 -1.138 RESID 53 (G): CA 46.434 46.434 44.920 1.514 RESID 53 (G): H 8.876 8.876 7.868 1.008 RESID 54 (F): N 112.294 112.294 116.216 -3.922 RESID 54 (F): HA 5.436 5.436 5.615 -0.179 RESID 54 (F): CA 55.464 55.464 54.599 0.865 RESID 54 (F): CB 41.207 41.207 41.736 -0.529 RESID 54 (F): H 6.938 6.938 6.983 -0.045 RESID 55 (A): N 121.935 121.935 120.780 1.155 RESID 55 (A): HA 5.051 5.051 4.098 0.953 RESID 55 (A): CA 49.517 49.517 51.514 -1.996 RESID 55 (A): CB 24.966 24.966 21.790 3.176 RESID 55 (A): H 9.098 9.098 8.056 1.042 RESID 56 (Y): N 114.799 114.799 117.571 -2.772 RESID 56 (Y): HA 5.652 5.652 5.344 0.308 RESID 56 (Y): CA 56.128 56.128 56.189 -0.061 RESID 56 (Y): CB 42.405 42.405 41.485 0.920 RESID 56 (Y): H 8.572 8.572 8.725 -0.153 RESID 57 (L): N 123.129 123.129 120.732 2.397 RESID 57 (L): HA 5.100 5.100 4.713 0.387 RESID 57 (L): CA 54.552 54.552 53.879 0.673 RESID 57 (L): H 8.600 8.600 8.531 0.069 RESID 58 (K): N 126.556 126.556 122.959 3.597 RESID 58 (K): HA 4.553 4.553 4.546 0.007 RESID 58 (K): CA 54.518 54.518 55.006 -0.488 RESID 58 (K): CB 36.254 36.254 34.998 1.256 RESID 58 (K): H 8.389 8.389 8.146 0.243 RESID 59 (Y): N 126.761 126.761 126.650 0.111 RESID 59 (Y): HA 5.061 5.061 4.574 0.487 RESID 59 (Y): CA 58.271 58.271 57.173 1.098 RESID 59 (Y): H 9.035 9.035 8.673 0.362 RESID 60 (E): N 120.097 120.097 118.886 1.211 RESID 60 (E): HA 3.890 3.890 3.991 -0.101 RESID 60 (E): CA 59.244 59.244 57.359 1.885 RESID 60 (E): CB 31.145 31.145 29.771 1.374 RESID 60 (E): H 8.796 8.796 6.801 1.995 RESID 61 (D): N 117.697 117.697 119.319 -1.622 RESID 61 (D): HA 4.842 4.842 4.880 -0.038 RESID 61 (D): CA 51.550 51.550 53.282 -1.732 RESID 61 (D): CB 43.258 43.258 41.787 1.471 RESID 61 (D): H 8.006 8.006 8.385 -0.379 RESID 62 (Q): N 126.321 126.321 124.774 1.547 RESID 62 (Q): HA 4.223 4.223 3.943 0.280 RESID 62 (Q): CA 58.637 58.637 59.246 -0.609 RESID 62 (Q): CB 27.994 27.994 29.128 -1.134 RESID 62 (Q): H 9.053 9.053 8.959 0.094 RESID 63 (R): N 121.086 121.086 119.302 1.784 RESID 63 (R): HA 3.654 3.654 4.080 -0.426 RESID 63 (R): CA 58.971 58.971 59.020 -0.049 RESID 63 (R): H 8.960 8.960 8.452 0.508 RESID 64 (S): N 114.891 114.891 113.535 1.356 RESID 64 (S): HA 3.704 3.704 4.155 -0.451 RESID 64 (S): CA 63.589 63.589 61.483 2.106 RESID 64 (S): H 8.143 8.143 8.388 -0.245 RESID 65 (T): N 111.019 111.019 116.405 -5.386 RESID 65 (T): HA 3.765 3.765 4.079 -0.314 RESID 65 (T): CA 66.198 66.198 65.212 0.986 RESID 65 (T): CB 68.461 68.461 68.277 0.184 RESID 65 (T): H 7.633 7.633 7.729 -0.096 RESID 66 (I): N 123.242 123.242 121.301 1.941 RESID 66 (I): HA 3.673 3.673 3.800 -0.127 RESID 66 (I): CA 64.506 64.506 65.007 -0.501 RESID 66 (I): CB 38.668 38.668 37.610 1.058 RESID 66 (I): H 6.648 6.648 7.653 -1.005 RESID 67 (L): N 113.375 113.375 120.112 -6.737 RESID 67 (L): HA 3.627 3.627 3.885 -0.258 RESID 67 (L): CA 57.678 57.678 57.616 0.062 RESID 67 (L): CB 41.866 41.866 41.565 0.301 RESID 67 (L): H 6.899 6.899 7.490 -0.591 RESID 68 (A): N 120.327 120.327 120.959 -0.632 RESID 68 (A): HA 3.406 3.406 3.538 -0.132 RESID 68 (A): CA 55.643 55.643 54.966 0.677 RESID 68 (A): CB 19.395 19.395 18.396 0.999 RESID 68 (A): H 8.201 8.201 7.494 0.707 RESID 69 (V): N 118.977 118.977 115.815 3.162 RESID 69 (V): HA 3.221 3.221 3.561 -0.340 RESID 69 (V): CA 67.039 67.039 66.591 0.448 RESID 69 (V): CB 31.896 31.896 31.550 0.346 RESID 69 (V): H 8.235 8.235 7.824 0.411 RESID 70 (D): N 116.894 116.894 119.301 -2.407 RESID 70 (D): HA 3.941 3.941 4.371 -0.430 RESID 70 (D): CA 57.576 57.576 56.457 1.119 RESID 70 (D): CB 39.037 39.037 40.560 -1.523 RESID 70 (D): H 8.152 8.152 8.163 -0.011 RESID 71 (N): N 110.936 110.936 116.426 -5.490 RESID 71 (N): HA 5.009 5.009 4.528 0.481 RESID 71 (N): CA 55.710 55.710 54.029 1.681 RESID 71 (N): CB 42.091 42.091 39.885 2.206 RESID 71 (N): H 7.562 7.562 7.275 0.287 RESID 72 (L): N 116.460 116.460 119.362 -2.902 RESID 72 (L): HA 4.686 4.686 4.286 0.400 RESID 72 (L): CA 54.411 54.411 55.445 -1.034 RESID 72 (L): CB 42.477 42.477 41.153 1.324 RESID 72 (L): H 8.406 8.406 8.260 0.146 RESID 73 (N): N 118.618 118.618 118.508 0.110 RESID 73 (N): HA 4.419 4.419 4.553 -0.134 RESID 73 (N): CA 56.716 56.716 54.237 2.479 RESID 73 (N): CB 39.452 39.452 38.054 1.397 RESID 73 (N): H 6.956 6.956 7.691 -0.735 RESID 74 (G): N 116.095 116.095 114.319 1.776 RESID 74 (G): CA 45.912 45.912 45.303 0.609 RESID 74 (G): H 9.379 9.379 8.415 0.964 RESID 75 (F): N 123.354 123.354 122.712 0.642 RESID 75 (F): HA 4.311 4.311 4.542 -0.231 RESID 75 (F): CA 58.979 58.979 56.781 2.198 RESID 75 (F): CB 41.709 41.709 40.106 1.603 RESID 75 (F): H 8.211 8.211 7.486 0.725 RESID 76 (K): N 127.267 127.267 127.391 -0.124 RESID 76 (K): HA 4.598 4.598 4.352 0.246 RESID 76 (K): CA 56.529 56.529 55.938 0.591 RESID 76 (K): CB 33.073 33.073 32.393 0.680 RESID 76 (K): H 7.648 7.648 8.152 -0.504 RESID 77 (I): N 121.576 121.576 125.212 -3.636 RESID 77 (I): HA 4.406 4.406 4.035 0.371 RESID 77 (I): CA 60.214 60.214 60.986 -0.772 RESID 77 (I): CB 40.048 40.048 39.893 0.155 RESID 77 (I): H 8.100 8.100 8.976 -0.876 RESID 78 (G): CA 47.118 47.118 45.215 1.903 RESID 79 (G): CA 45.171 45.171 44.806 0.365 RESID 80 (R): N 119.377 119.377 121.642 -2.265 RESID 80 (R): HA 4.650 4.650 4.632 0.018 RESID 80 (R): CA 54.849 54.849 54.023 0.827 RESID 80 (R): CB 33.411 33.411 32.643 0.768 RESID 80 (R): H 7.379 7.379 7.477 -0.098 RESID 81 (A): N 126.782 126.782 124.902 1.880 RESID 81 (A): HA 4.137 4.137 5.085 -0.948 RESID 81 (A): CA 51.454 51.454 50.849 0.605 RESID 81 (A): CB 19.131 19.131 20.180 -1.048 RESID 81 (A): H 8.734 8.734 8.312 0.422 RESID 82 (L): N 125.769 125.769 122.904 2.865 RESID 82 (L): HA 4.390 4.390 4.410 -0.020 RESID 82 (L): CA 56.196 56.196 55.148 1.048 RESID 82 (L): CB 43.362 43.362 43.965 -0.603 RESID 82 (L): H 8.736 8.736 8.052 0.684 RESID 83 (K): N 123.851 123.851 123.968 -0.117 RESID 83 (K): HA 5.005 5.005 4.756 0.249 RESID 83 (K): CA 54.790 54.790 54.865 -0.075 RESID 83 (K): CB 34.212 34.212 34.121 0.091 RESID 83 (K): H 7.838 7.838 8.262 -0.424 RESID 84 (I): N 125.629 125.629 126.043 -0.414 RESID 84 (I): HA 5.576 5.576 5.293 0.283 RESID 84 (I): CA 58.513 58.513 58.928 -0.415 RESID 84 (I): CB 40.310 40.310 38.301 2.009 RESID 84 (I): H 8.727 8.727 8.503 0.224 RESID 85 (D): N 124.427 124.427 125.755 -1.328 RESID 85 (D): HA 5.094 5.094 4.931 0.163 RESID 85 (D): CA 52.697 52.697 52.990 -0.293 RESID 85 (D): CB 45.574 45.574 44.159 1.415 RESID 85 (D): H 8.960 8.960 8.589 0.371 RESID 86 (H): N 121.356 121.356 121.395 -0.039 RESID 86 (H): HA 4.635 4.635 4.827 -0.192 RESID 86 (H): CA 58.158 58.158 57.114 1.044 RESID 86 (H): CB 31.368 31.368 31.061 0.307 RESID 86 (H): H 8.783 8.783 8.778 0.005 RESID 87 (T): N 114.331 114.331 116.320 -1.989 RESID 87 (T): HA 4.691 4.691 4.602 0.089 RESID 87 (T): CA 60.890 60.890 60.626 0.264 RESID 87 (T): CB 70.215 70.215 70.124 0.091 RESID 87 (T): H 8.032 8.032 8.502 -0.470 RESID 88 (F): N 118.673 118.673 125.095 -6.422 RESID 88 (F): HA 4.305 4.305 4.728 -0.423 RESID 88 (F): CA 58.926 58.926 56.787 2.139 RESID 88 (F): CB 39.673 39.673 38.848 0.825 RESID 88 (F): H 8.233 8.233 8.893 -0.660 RESID 89 (Y): N 124.182 124.182 121.135 3.047 RESID 89 (Y): HA 4.193 4.193 4.134 0.059 RESID 89 (Y): CA 58.510 58.510 58.131 0.379 RESID 89 (Y): CB 39.993 39.993 38.454 1.539 RESID 89 (Y): H 8.246 8.246 7.864 0.382 RESID 90 (R): N 125.111 125.111 127.757 -2.646 RESID 90 (R): HA 4.219 4.219 4.354 -0.135 RESID 90 (R): CA 52.511 52.511 53.846 -1.335 RESID 90 (R): CB 31.298 31.298 30.129 1.169 RESID 90 (R): H 7.223 7.223 7.881 -0.658 RESID 91 (P): HA 4.028 4.028 4.446 -0.418 RESID 91 (P): CA 62.759 62.759 62.520 0.239 RESID 91 (P): CB 32.074 32.074 32.631 -0.557 RESID 94 (S): HA 4.466 4.466 4.700 -0.234 RESID 94 (S): CA 58.273 58.273 57.980 0.292 RESID 94 (S): CB 63.656 63.656 63.649 0.007 RESID 95 (L): HA 4.369 4.369 4.226 0.143 RESID 95 (L): CA 55.482 55.482 56.852 -1.370 RESID 95 (L): CB 42.350 42.350 42.565 -0.215 RESID 97 (K): HA 4.197 4.197 4.513 -0.316 RESID 97 (K): CA 56.923 56.923 56.288 0.635 RESID 97 (K): CB 32.936 32.936 34.663 -1.727 RESID 98 (Y): N 120.486 120.486 121.160 -0.674 RESID 98 (Y): HA 4.477 4.477 4.924 -0.447 RESID 98 (Y): CA 58.249 58.249 57.675 0.575 RESID 98 (Y): CB 38.659 38.659 39.745 -1.086 RESID 98 (Y): H 7.979 7.979 7.933 0.046 RESID 99 (Y): N 120.784 120.784 121.462 -0.678 RESID 99 (Y): HA 4.455 4.455 4.736 -0.281 RESID 99 (Y): CA 58.281 58.281 59.225 -0.944 RESID 99 (Y): CB 38.902 38.902 40.053 -1.151 RESID 99 (Y): H 7.918 7.918 8.629 -0.711 RESID 100 (E): N 122.033 122.033 120.856 1.177 RESID 100 (E): HA 4.171 4.171 4.285 -0.114 RESID 100 (E): CA 56.766 56.766 57.364 -0.598 RESID 100 (E): H 8.055 8.055 8.886 -0.831 RESID 101 (A): N 124.629 124.629 118.999 5.630 RESID 101 (A): HA 4.283 4.283 4.403 -0.120 RESID 101 (A): CA 52.795 52.795 52.267 0.528 RESID 101 (A): CB 19.150 19.150 19.320 -0.170 RESID 101 (A): H 8.040 8.040 7.767 0.273 RESID 102 (V): N 119.031 119.031 119.171 -0.140 RESID 102 (V): HA 4.039 4.039 4.082 -0.043 RESID 102 (V): CA 62.675 62.675 63.715 -1.040 RESID 102 (V): CB 32.610 32.610 32.386 0.224 RESID 102 (V): H 7.960 7.960 7.595 0.365 RESID 103 (K): N 124.562 124.562 121.200 3.362 RESID 103 (K): HA 4.258 4.258 3.979 0.279 RESID 103 (K): CA 56.797 56.797 59.440 -2.643 RESID 103 (K): CB 33.012 33.012 32.244 0.768 RESID 103 (K): H 8.207 8.207 8.204 0.003 RESID 104 (E): N 121.722 121.722 116.873 4.849 RESID 104 (E): HA 4.263 4.263 3.971 0.292 RESID 104 (E): CA 57.034 57.034 59.550 -2.516 RESID 104 (E): CB 30.351 30.351 29.447 0.904 RESID 104 (E): H 8.325 8.325 8.486 -0.161 RESID 105 (E): N 121.479 121.479 118.818 2.661 RESID 105 (E): HA 4.264 4.264 4.133 0.131 RESID 105 (E): CA 56.802 56.802 58.121 -1.319 RESID 105 (E): CB 30.351 30.351 29.669 0.682 RESID 105 (E): H 8.288 8.288 8.138 0.150 RESID 106 (L): N 122.549 122.549 120.676 1.873 RESID 106 (L): HA 4.316 4.316 4.255 0.061 RESID 106 (L): CA 55.545 55.545 55.042 0.503 RESID 106 (L): CB 42.538 42.538 40.955 1.583 RESID 106 (L): H 8.154 8.154 7.559 0.595 RESID 107 (D): N 120.656 120.656 122.390 -1.734 RESID 107 (D): HA 4.587 4.587 4.688 -0.101 RESID 107 (D): CA 54.715 54.715 54.192 0.523 RESID 107 (D): CB 41.125 41.125 41.630 -0.505 RESID 107 (D): H 8.273 8.273 8.176 0.097 RESID 108 (R): N 120.710 120.710 118.876 1.834 RESID 108 (R): HA 4.272 4.272 3.873 0.399 RESID 108 (R): CA 56.778 56.778 58.901 -2.123 RESID 108 (R): CB 30.835 30.835 28.729 2.107 RESID 108 (R): H 8.041 8.041 8.523 -0.482 RESID 109 (D): N 120.647 120.647 119.940 0.707 RESID 109 (D): CA 54.862 54.862 55.752 -0.890 RESID 109 (D): H 8.331 8.331 8.415 -0.084 RESID 110 (I): N 120.220 120.220 122.295 -2.075 RESID 110 (I): HA 4.140 4.140 4.088 0.052 RESID 110 (I): CA 61.760 61.760 61.142 0.618 RESID 110 (I): CB 38.643 38.643 37.059 1.583 RESID 110 (I): H 7.910 7.910 7.594 0.316 RESID 111 (V): N 122.698 122.698 125.942 -3.244 RESID 111 (V): HA 4.095 4.095 4.384 -0.289 RESID 111 (V): CA 62.982 62.982 60.731 2.251 RESID 111 (V): CB 32.438 32.438 35.697 -3.259 RESID 111 (V): H 8.018 8.018 8.069 -0.051 RESID 112 (S): HA 4.439 4.439 4.874 -0.435 RESID 112 (S): CA 58.581 58.581 57.717 0.864 RESID 112 (S): CB 63.717 63.717 62.739 0.978 RESID 114 (N): HA 4.690 4.690 4.828 -0.138 RESID 114 (N): CA 53.462 53.462 53.319 0.143 RESID 114 (N): CB 39.073 39.073 39.371 -0.298 RESID 115 (N): HA 4.690 4.690 4.847 -0.157 RESID 115 (N): CA 53.476 53.476 52.923 0.553 RESID 115 (N): CB 39.073 39.073 37.011 2.062 RESID 116 (A): N 123.691 123.691 123.604 0.087 RESID 116 (A): HA 4.355 4.355 4.140 0.215 RESID 116 (A): CA 52.748 52.748 53.416 -0.668 RESID 116 (A): CB 19.559 19.559 19.328 0.231 RESID 116 (A): H 8.144 8.144 7.747 0.397 RESID 117 (E): N 120.174 120.174 119.057 1.117 RESID 117 (E): HA 4.284 4.284 4.219 0.065 RESID 117 (E): CA 56.731 56.731 56.340 0.391 RESID 117 (E): CB 29.944 29.944 29.986 -0.042 RESID 117 (E): H 8.234 8.234 8.122 0.112 N HA C CA CB H RESID 3 (M): -0.655 0.047 ----- 0.391 -0.208 0.282 RESID 4 (G): -3.762 ----- ----- 1.056 ----- -0.390 RESID 5 (N): 5.669 -0.058 ----- 0.781 0.175 -0.650 RESID 7 (Y): 2.548 -0.150 ----- 0.907 -1.644 0.142 RESID 8 (K): 3.116 0.150 ----- -0.160 1.646 -0.899 RESID 9 (D): 0.017 -0.330 ----- 0.598 1.102 -0.459 RESID 10 (N): -4.647 0.053 ----- 0.492 -0.433 0.173 RESID 11 (A): -1.245 0.073 ----- 0.636 ----- -0.012 RESID 12 (Y): 0.765 0.124 ----- 1.104 -1.149 -0.347 RESID 13 (I): -7.317 0.708 ----- -0.561 1.771 0.896 RESID 14 (Y): -6.351 -0.126 ----- -1.074 0.506 -0.071 RESID 15 (I): -0.423 -0.211 ----- -0.312 0.373 0.398 RESID 16 (G): 0.896 ----- ----- -0.308 ----- 1.243 RESID 17 (N): -2.283 0.044 ----- -0.620 0.400 0.230 RESID 18 (L): 0.014 -0.549 ----- -0.158 0.322 0.622 RESID 19 (N): 3.320 -0.173 ----- 1.217 -1.102 0.143 RESID 20 (R): 1.979 -0.060 ----- 0.266 -0.354 0.189 RESID 21 (E): -0.349 0.090 ----- -0.012 ----- 0.703 RESID 22 (L): -1.834 0.400 ----- 0.118 0.628 -0.155 RESID 23 (T): -2.153 -0.032 ----- 0.195 1.622 1.447 RESID 24 (E): -0.517 -0.335 ----- 1.974 ----- 1.526 RESID 25 (G): -1.213 ----- ----- 0.259 ----- 0.138 RESID 26 (D): -0.364 0.058 ----- 0.793 0.802 -0.044 RESID 27 (I): -1.894 -0.193 ----- 0.057 -0.118 0.043 RESID 28 (L): -1.062 -0.101 ----- 0.389 0.968 0.732 RESID 29 (T): 4.307 0.063 ----- 0.660 0.723 0.430 RESID 30 (V): -3.482 0.144 ----- -0.808 0.855 -0.260 RESID 31 (F): -4.150 -0.595 ----- 1.785 -1.468 -0.066 RESID 32 (S): 2.735 1.356 ----- -1.278 1.004 -0.269 RESID 33 (E): 0.504 -1.755 ----- 1.507 ----- -1.248 RESID 34 (Y): -11.520 0.597 ----- 0.286 2.633 -0.735 RESID 35 (G): -3.924 ----- ----- 0.044 ----- -0.151 RESID 36 (V): -3.013 0.182 ----- -0.242 1.246 0.677 RESID 37 (P): ----- -0.142 ----- -0.083 -1.007 ----- RESID 38 (V): 3.829 0.122 ----- -1.061 0.540 1.048 RESID 39 (D): -0.708 0.060 ----- 0.711 -0.259 -0.190 RESID 40 (V): 2.248 0.378 ----- -0.047 0.239 -0.450 RESID 41 (I): 0.064 -0.048 ----- -0.551 1.682 0.458 RESID 42 (L): 5.817 -0.284 ----- 0.406 1.531 0.664 RESID 43 (S): 3.784 -0.248 ----- 0.725 -1.163 -0.251 RESID 44 (R): 4.862 0.482 ----- -0.505 0.920 -0.016 RESID 45 (D): 0.784 -0.399 ----- 1.303 0.830 0.596 RESID 46 (E): 4.126 -0.040 ----- 0.353 0.184 0.348 RESID 47 (N): -2.069 0.298 ----- -0.111 1.427 0.272 RESID 48 (T): 0.506 -0.013 ----- -0.289 1.038 0.820 RESID 49 (G): -1.537 ----- ----- 0.664 ----- -0.366 RESID 50 (E): 3.643 -0.501 ----- 1.767 -1.928 -0.230 RESID 51 (S): 1.055 -0.201 ----- 1.168 0.445 0.479 RESID 52 (Q): 3.782 0.102 ----- -0.883 0.579 0.255 RESID 53 (G): -1.138 ----- ----- 1.514 ----- 1.008 RESID 54 (F): -3.922 -0.179 ----- 0.865 -0.529 -0.045 RESID 55 (A): 1.155 0.953 ----- -1.996 3.176 1.042 RESID 56 (Y): -2.772 0.308 ----- -0.061 0.920 -0.153 RESID 57 (L): 2.397 0.387 ----- 0.673 ----- 0.069 RESID 58 (K): 3.597 0.007 ----- -0.488 1.256 0.243 RESID 59 (Y): 0.111 0.487 ----- 1.098 ----- 0.362 RESID 60 (E): 1.211 -0.101 ----- 1.885 1.374 1.995 RESID 61 (D): -1.622 -0.038 ----- -1.732 1.471 -0.379 RESID 62 (Q): 1.547 0.280 ----- -0.609 -1.134 0.094 RESID 63 (R): 1.784 -0.426 ----- -0.049 ----- 0.508 RESID 64 (S): 1.356 -0.451 ----- 2.106 ----- -0.245 RESID 65 (T): -5.386 -0.314 ----- 0.986 0.184 -0.096 RESID 66 (I): 1.941 -0.127 ----- -0.501 1.058 -1.005 RESID 67 (L): -6.737 -0.258 ----- 0.062 0.301 -0.591 RESID 68 (A): -0.632 -0.132 ----- 0.677 0.999 0.707 RESID 69 (V): 3.162 -0.340 ----- 0.448 0.346 0.411 RESID 70 (D): -2.407 -0.430 ----- 1.119 -1.523 -0.011 RESID 71 (N): -5.490 0.481 ----- 1.681 2.206 0.287 RESID 72 (L): -2.902 0.400 ----- -1.034 1.324 0.146 RESID 73 (N): 0.110 -0.134 ----- 2.479 1.397 -0.735 RESID 74 (G): 1.776 ----- ----- 0.609 ----- 0.964 RESID 75 (F): 0.642 -0.231 ----- 2.198 1.603 0.725 RESID 76 (K): -0.124 0.246 ----- 0.591 0.680 -0.504 RESID 77 (I): -3.636 0.371 ----- -0.772 0.155 -0.876 RESID 78 (G): ----- ----- ----- 1.903 ----- ----- RESID 79 (G): ----- ----- ----- 0.365 ----- ----- RESID 80 (R): -2.265 0.018 ----- 0.827 0.768 -0.098 RESID 81 (A): 1.880 -0.948 ----- 0.605 -1.048 0.422 RESID 82 (L): 2.865 -0.020 ----- 1.048 -0.603 0.684 RESID 83 (K): -0.117 0.249 ----- -0.075 0.091 -0.424 RESID 84 (I): -0.414 0.283 ----- -0.415 2.009 0.224 RESID 85 (D): -1.328 0.163 ----- -0.293 1.415 0.371 RESID 86 (H): -0.039 -0.192 ----- 1.044 0.307 0.005 RESID 87 (T): -1.989 0.089 ----- 0.264 0.091 -0.470 RESID 88 (F): -6.422 -0.423 ----- 2.139 0.825 -0.660 RESID 89 (Y): 3.047 0.059 ----- 0.379 1.539 0.382 RESID 90 (R): -2.646 -0.135 ----- -1.335 1.169 -0.658 RESID 91 (P): ----- -0.418 ----- 0.239 -0.557 ----- RESID 94 (S): ----- -0.234 ----- 0.292 0.007 ----- RESID 95 (L): ----- 0.143 ----- -1.370 -0.215 ----- RESID 97 (K): ----- -0.316 ----- 0.635 -1.727 ----- RESID 98 (Y): -0.674 -0.447 ----- 0.575 -1.086 0.046 RESID 99 (Y): -0.678 -0.281 ----- -0.944 -1.151 -0.711 RESID 100 (E): 1.177 -0.114 ----- -0.598 ----- -0.831 RESID 101 (A): 5.630 -0.120 ----- 0.528 -0.170 0.273 RESID 102 (V): -0.140 -0.043 ----- -1.040 0.224 0.365 RESID 103 (K): 3.362 0.279 ----- -2.643 0.768 0.003 RESID 104 (E): 4.849 0.292 ----- -2.516 0.904 -0.161 RESID 105 (E): 2.661 0.131 ----- -1.319 0.682 0.150 RESID 106 (L): 1.873 0.061 ----- 0.503 1.583 0.595 RESID 107 (D): -1.734 -0.101 ----- 0.523 -0.505 0.097 RESID 108 (R): 1.834 0.399 ----- -2.123 2.107 -0.482 RESID 109 (D): 0.707 ----- ----- -0.890 ----- -0.084 RESID 110 (I): -2.075 0.052 ----- 0.618 1.583 0.316 RESID 111 (V): -3.244 -0.289 ----- 2.251 -3.259 -0.051 RESID 112 (S): ----- -0.435 ----- 0.864 0.978 ----- RESID 114 (N): ----- -0.138 ----- 0.143 -0.298 ----- RESID 115 (N): ----- -0.157 ----- 0.553 2.062 ----- RESID 116 (A): 0.087 0.215 ----- -0.668 0.231 0.397 RESID 117 (E): 1.117 0.065 ----- 0.391 -0.042 0.112 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 100 Average Difference: 0.148 +/- 3.115 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 117 Average Difference: 0.001 +/- 0.394 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: 1.045 ppm Count: 111 Average Difference: -0.245 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 92 Average Difference: -0.425 +/- 1.108 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 100 Average Difference: -0.114 +/- 0.571 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.446 -0.111 RESID 2 (A): CA 53.634 53.634 53.012 0.622 RESID 2 (A): CB 19.441 19.441 19.250 0.191 RESID 3 (M): N 120.791 120.791 121.094 -0.303 RESID 3 (M): HA 4.499 4.499 4.476 0.023 RESID 3 (M): CA 55.772 55.772 55.030 0.742 RESID 3 (M): CB 32.968 32.968 30.660 2.308 RESID 3 (M): H 8.636 8.636 8.204 0.431 RESID 4 (G): N 109.879 109.879 110.998 -1.119 RESID 4 (G): CA 45.531 45.531 46.229 -0.698 RESID 4 (G): H 8.391 8.391 8.722 -0.331 RESID 5 (N): N 124.309 124.309 117.226 7.083 RESID 5 (N): HA 4.661 4.661 4.752 -0.091 RESID 5 (N): CA 53.419 53.419 53.290 0.129 RESID 5 (N): CB 39.059 39.059 39.180 -0.121 RESID 5 (N): H 7.954 7.954 8.478 -0.524 RESID 7 (Y): N 120.088 120.088 125.677 -5.589 RESID 7 (Y): HA 4.463 4.463 4.634 -0.171 RESID 7 (Y): CA 58.098 58.098 58.071 0.027 RESID 7 (Y): CB 38.252 38.252 40.287 -2.035 RESID 7 (Y): H 8.013 8.013 8.595 -0.582 RESID 8 (K): N 121.766 121.766 126.109 -4.343 RESID 8 (K): HA 4.174 4.174 4.462 -0.288 RESID 8 (K): CA 56.835 56.835 54.515 2.320 RESID 8 (K): CB 32.997 32.997 33.723 -0.726 RESID 8 (K): H 7.845 7.845 7.772 0.073 RESID 9 (D): N 119.739 119.739 116.583 3.156 RESID 9 (D): HA 4.477 4.477 4.332 0.145 RESID 9 (D): CA 54.660 54.660 55.015 -0.355 RESID 9 (D): CB 41.100 41.100 39.596 1.504 RESID 9 (D): H 8.043 8.043 8.687 -0.644 RESID 10 (N): N 119.260 119.260 116.820 2.440 RESID 10 (N): HA 4.875 4.875 4.580 0.295 RESID 10 (N): CA 53.255 53.255 52.672 0.583 RESID 10 (N): CB 39.105 39.105 37.069 2.036 RESID 10 (N): H 8.174 8.174 8.248 -0.074 RESID 11 (A): N 122.869 122.869 123.042 -0.173 RESID 11 (A): HA 4.544 4.544 4.249 0.295 RESID 11 (A): CA 52.866 52.866 52.035 0.831 RESID 11 (A): H 8.299 8.299 7.513 0.786 RESID 12 (Y): N 117.351 117.351 123.898 -6.547 RESID 12 (Y): HA 5.220 5.220 5.696 -0.476 RESID 12 (Y): CA 57.621 57.621 56.642 0.979 RESID 12 (Y): CB 41.631 41.631 42.674 -1.043 RESID 12 (Y): H 8.340 8.340 8.228 0.112 RESID 13 (I): N 112.184 112.184 117.840 -5.656 RESID 13 (I): HA 5.052 5.052 5.333 -0.281 RESID 13 (I): CA 59.995 59.995 59.321 0.674 RESID 13 (I): CB 40.418 40.418 42.187 -1.769 RESID 13 (I): H 9.216 9.216 8.530 0.686 RESID 14 (Y): N 123.504 123.504 126.470 -2.966 RESID 14 (Y): HA 4.690 4.690 4.914 -0.224 RESID 14 (Y): CA 56.688 56.688 57.269 -0.581 RESID 14 (Y): CB 40.564 40.564 39.733 0.831 RESID 14 (Y): H 9.086 9.086 9.130 -0.044 RESID 15 (I): N 127.611 127.611 128.674 -1.063 RESID 15 (I): HA 4.288 4.288 4.799 -0.511 RESID 15 (I): CA 59.654 59.654 60.440 -0.786 RESID 15 (I): CB 40.260 40.260 38.911 1.349 RESID 15 (I): H 8.448 8.448 7.482 0.966 RESID 16 (G): N 112.660 112.660 112.936 -0.276 RESID 16 (G): CA 43.240 43.240 43.312 -0.072 RESID 16 (G): H 9.438 9.438 8.818 0.620 RESID 17 (N): N 114.980 114.980 114.976 0.004 RESID 17 (N): HA 4.439 4.439 4.449 -0.010 RESID 17 (N): CA 53.251 53.251 53.929 -0.679 RESID 17 (N): CB 38.259 38.259 37.785 0.474 RESID 17 (N): H 8.497 8.497 8.714 -0.217 RESID 18 (L): N 115.182 115.182 114.055 1.127 RESID 18 (L): HA 4.068 4.068 4.652 -0.584 RESID 18 (L): CA 54.073 54.073 53.843 0.230 RESID 18 (L): CB 42.912 42.912 43.322 -0.410 RESID 18 (L): H 7.859 7.859 7.557 0.302 RESID 19 (N): N 122.392 122.392 119.759 2.633 RESID 19 (N): HA 4.464 4.464 4.722 -0.258 RESID 19 (N): CA 54.087 54.087 52.979 1.108 RESID 19 (N): CB 38.703 38.703 39.997 -1.294 RESID 19 (N): H 8.727 8.727 8.785 -0.058 RESID 20 (R): N 126.283 126.283 125.189 1.094 RESID 20 (R): HA 3.937 3.937 4.030 -0.093 RESID 20 (R): CA 58.719 58.719 58.428 0.291 RESID 20 (R): CB 29.719 29.719 29.479 0.240 RESID 20 (R): H 8.940 8.940 8.742 0.198 RESID 21 (E): N 117.166 117.166 119.277 -2.111 RESID 21 (E): HA 4.321 4.321 4.137 0.184 RESID 21 (E): CA 56.778 56.778 57.371 -0.593 RESID 21 (E): H 8.867 8.867 7.805 1.062 RESID 22 (L): N 119.643 119.643 120.709 -1.066 RESID 22 (L): HA 4.540 4.540 4.226 0.314 RESID 22 (L): CA 55.505 55.505 55.927 -0.422 RESID 22 (L): CB 42.251 42.251 42.148 0.103 RESID 22 (L): H 7.324 7.324 7.644 -0.320 RESID 23 (T): N 114.564 114.564 114.371 0.193 RESID 23 (T): HA 4.483 4.483 4.476 0.007 RESID 23 (T): CA 60.155 60.155 59.802 0.353 RESID 23 (T): CB 73.000 73.000 70.716 2.284 RESID 23 (T): H 9.483 9.483 7.685 1.798 RESID 24 (E): N 120.458 120.458 120.635 -0.177 RESID 24 (E): HA 3.604 3.604 3.935 -0.331 RESID 24 (E): CA 62.158 62.158 60.100 2.058 RESID 24 (E): H 10.410 10.410 8.814 1.596 RESID 25 (G): N 105.261 105.261 106.625 -1.364 RESID 25 (G): CA 47.219 47.219 46.688 0.531 RESID 25 (G): H 8.402 8.402 8.407 -0.005 RESID 26 (D): N 122.820 122.820 122.950 -0.130 RESID 26 (D): HA 4.515 4.515 4.470 0.045 RESID 26 (D): CA 58.005 58.005 56.917 1.088 RESID 26 (D): CB 41.261 41.261 40.616 0.645 RESID 26 (D): H 7.539 7.539 7.534 0.005 RESID 27 (I): N 118.686 118.686 120.366 -1.680 RESID 27 (I): HA 3.609 3.609 3.773 -0.164 RESID 27 (I): CA 65.348 65.348 65.098 0.250 RESID 27 (I): CB 37.789 37.789 37.944 -0.155 RESID 27 (I): H 7.832 7.832 7.766 0.066 RESID 28 (L): N 119.737 119.737 120.657 -0.920 RESID 28 (L): HA 3.790 3.790 3.850 -0.060 RESID 28 (L): CA 59.040 59.040 58.604 0.436 RESID 28 (L): CB 42.520 42.520 41.709 0.811 RESID 28 (L): H 8.731 8.731 7.789 0.942 RESID 29 (T): N 119.509 119.509 114.721 4.788 RESID 29 (T): HA 4.045 4.045 4.020 0.025 RESID 29 (T): CA 67.196 67.196 66.895 0.301 RESID 29 (T): CB 69.194 69.194 68.631 0.563 RESID 29 (T): H 8.251 8.251 7.913 0.338 RESID 30 (V): N 117.974 117.974 121.170 -3.196 RESID 30 (V): HA 3.869 3.869 3.850 0.019 RESID 30 (V): CA 65.727 65.727 65.944 -0.217 RESID 30 (V): CB 32.912 32.912 31.814 1.098 RESID 30 (V): H 7.627 7.627 7.892 -0.265 RESID 31 (F): N 113.937 113.937 116.023 -2.086 RESID 31 (F): HA 3.908 3.908 4.774 -0.866 RESID 31 (F): CA 62.044 62.044 59.453 2.591 RESID 31 (F): CB 37.217 37.217 39.188 -1.971 RESID 31 (F): H 8.903 8.903 8.476 0.427 RESID 32 (S): N 118.854 118.854 117.874 0.980 RESID 32 (S): HA 5.405 5.405 4.121 1.284 RESID 32 (S): CA 61.282 61.282 62.250 -0.968 RESID 32 (S): CB 64.055 64.055 62.734 1.321 RESID 32 (S): H 8.024 8.024 8.649 -0.625 RESID 33 (E): N 121.203 121.203 119.948 1.255 RESID 33 (E): HA 2.246 2.246 3.964 -1.718 RESID 33 (E): CA 59.596 59.596 58.187 1.409 RESID 33 (E): H 6.935 6.935 7.886 -0.951 RESID 34 (Y): N 108.039 108.039 118.333 -10.294 RESID 34 (Y): HA 4.953 4.953 4.750 0.203 RESID 34 (Y): CA 57.226 57.226 56.068 1.158 RESID 34 (Y): CB 38.821 38.821 37.949 0.872 RESID 34 (Y): H 6.254 6.254 7.369 -1.115 RESID 35 (G): N 103.601 103.601 107.953 -4.352 RESID 35 (G): CA 44.594 44.594 44.956 -0.362 RESID 35 (G): H 7.247 7.247 7.702 -0.455 RESID 36 (V): N 120.482 120.482 122.721 -2.239 RESID 36 (V): HA 4.537 4.537 4.052 0.485 RESID 36 (V): CA 59.942 59.942 61.255 -1.313 RESID 36 (V): CB 33.989 33.989 33.202 0.787 RESID 36 (V): H 8.549 8.549 7.744 0.805 RESID 37 (P): HA 4.543 4.543 4.086 0.457 RESID 37 (P): CA 62.043 62.043 62.775 -0.732 RESID 37 (P): CB 31.531 31.531 31.978 -0.447 RESID 38 (V): N 118.566 118.566 115.905 2.661 RESID 38 (V): HA 4.439 4.439 4.109 0.330 RESID 38 (V): CA 61.064 61.064 62.478 -1.414 RESID 38 (V): CB 32.842 32.842 32.515 0.327 RESID 38 (V): H 9.099 9.099 8.411 0.688 RESID 39 (D): N 118.912 118.912 119.043 -0.131 RESID 39 (D): HA 4.920 4.920 4.761 0.159 RESID 39 (D): CA 54.860 54.860 53.976 0.884 RESID 39 (D): CB 44.441 44.441 43.947 0.494 RESID 39 (D): H 7.300 7.300 7.496 -0.196 RESID 40 (V): N 123.365 123.365 115.958 7.407 RESID 40 (V): HA 4.759 4.759 4.828 -0.069 RESID 40 (V): CA 61.259 61.259 59.734 1.525 RESID 40 (V): CB 34.464 34.464 34.644 -0.180 RESID 40 (V): H 8.052 8.052 8.432 -0.380 RESID 41 (I): N 127.951 127.951 124.400 3.551 RESID 41 (I): HA 4.361 4.361 4.340 0.021 RESID 41 (I): CA 60.204 60.204 60.693 -0.489 RESID 41 (I): CB 41.220 41.220 39.564 1.656 RESID 41 (I): H 9.031 9.031 8.989 0.042 RESID 42 (L): N 130.034 130.034 130.236 -0.202 RESID 42 (L): HA 4.415 4.415 4.537 -0.122 RESID 42 (L): CA 53.832 53.832 53.818 0.014 RESID 42 (L): CB 44.353 44.353 42.862 1.491 RESID 42 (L): H 8.935 8.935 8.718 0.217 RESID 43 (S): N 121.977 121.977 119.739 2.238 RESID 43 (S): HA 4.092 4.092 4.540 -0.448 RESID 43 (S): CA 59.298 59.298 58.954 0.344 RESID 43 (S): CB 62.879 62.879 63.706 -0.827 RESID 43 (S): H 8.088 8.088 8.253 -0.165 RESID 44 (R): N 125.852 125.852 121.071 4.781 RESID 44 (R): HA 4.906 4.906 4.503 0.403 RESID 44 (R): CA 54.363 54.363 54.352 0.010 RESID 44 (R): CB 34.095 34.095 32.850 1.245 RESID 44 (R): H 8.081 8.081 8.081 -0.000 RESID 45 (D): N 123.150 123.150 121.014 2.136 RESID 45 (D): HA 4.425 4.425 4.696 -0.271 RESID 45 (D): CA 54.728 54.728 52.909 1.819 RESID 45 (D): CB 43.318 43.318 41.370 1.948 RESID 45 (D): H 8.594 8.594 8.168 0.426 RESID 46 (E): N 127.786 127.786 126.343 1.443 RESID 46 (E): HA 4.048 4.048 4.068 -0.020 RESID 46 (E): CA 59.018 59.018 58.325 0.693 RESID 46 (E): CB 29.870 29.870 29.324 0.546 RESID 46 (E): H 9.250 9.250 8.797 0.453 RESID 47 (N): N 116.105 116.105 117.155 -1.050 RESID 47 (N): HA 4.825 4.825 4.590 0.235 RESID 47 (N): CA 55.321 55.321 55.611 -0.290 RESID 47 (N): CB 39.927 39.927 38.761 1.166 RESID 47 (N): H 8.857 8.857 9.051 -0.194 RESID 48 (T): N 108.395 108.395 110.433 -2.038 RESID 48 (T): HA 4.461 4.461 4.556 -0.095 RESID 48 (T): CA 61.883 61.883 61.799 0.084 RESID 48 (T): CB 71.194 71.194 70.106 1.088 RESID 48 (T): H 8.539 8.539 7.583 0.956 RESID 49 (G): N 110.910 110.910 111.035 -0.125 RESID 49 (G): CA 45.706 45.706 45.745 -0.039 RESID 49 (G): H 8.293 8.293 8.472 -0.179 RESID 50 (E): N 120.328 120.328 115.180 5.148 RESID 50 (E): HA 4.162 4.162 4.665 -0.503 RESID 50 (E): CA 56.540 56.540 55.051 1.489 RESID 50 (E): CB 30.948 30.948 31.880 -0.932 RESID 50 (E): H 7.854 7.854 7.830 0.024 RESID 51 (S): N 117.235 117.235 114.664 2.571 RESID 51 (S): HA 4.391 4.391 4.731 -0.340 RESID 51 (S): CA 58.361 58.361 57.791 0.570 RESID 51 (S): CB 64.438 64.438 65.094 -0.656 RESID 51 (S): H 8.950 8.950 8.504 0.446 RESID 52 (Q): N 122.996 122.996 120.403 2.593 RESID 52 (Q): HA 4.516 4.516 4.432 0.084 RESID 52 (Q): CA 55.406 55.406 56.294 -0.888 RESID 52 (Q): CB 29.624 29.624 29.070 0.554 RESID 52 (Q): H 8.929 8.929 8.973 -0.044 RESID 53 (G): N 106.139 106.139 106.108 0.031 RESID 53 (G): CA 46.434 46.434 44.854 1.580 RESID 53 (G): H 8.876 8.876 8.471 0.405 RESID 54 (F): N 112.294 112.294 116.459 -4.165 RESID 54 (F): HA 5.436 5.436 4.548 0.888 RESID 54 (F): CA 55.464 55.464 55.074 0.390 RESID 54 (F): CB 41.207 41.207 39.737 1.470 RESID 54 (F): H 6.938 6.938 7.633 -0.695 RESID 55 (A): N 121.935 121.935 123.373 -1.438 RESID 55 (A): HA 5.051 5.051 4.185 0.866 RESID 55 (A): CA 49.517 49.517 51.500 -1.983 RESID 55 (A): CB 24.966 24.966 21.977 2.990 RESID 55 (A): H 9.098 9.098 7.898 1.200 RESID 56 (Y): N 114.799 114.799 119.669 -4.870 RESID 56 (Y): HA 5.652 5.652 4.917 0.735 RESID 56 (Y): CA 56.128 56.128 57.047 -0.919 RESID 56 (Y): CB 42.405 42.405 40.127 2.278 RESID 56 (Y): H 8.572 8.572 8.328 0.244 RESID 57 (L): N 123.129 123.129 125.112 -1.983 RESID 57 (L): HA 5.100 5.100 4.699 0.401 RESID 57 (L): CA 54.552 54.552 53.885 0.667 RESID 57 (L): H 8.600 8.600 8.288 0.312 RESID 58 (K): N 126.556 126.556 127.417 -0.861 RESID 58 (K): HA 4.553 4.553 4.079 0.474 RESID 58 (K): CA 54.518 54.518 54.909 -0.391 RESID 58 (K): CB 36.254 36.254 33.625 2.629 RESID 58 (K): H 8.389 8.389 7.893 0.496 RESID 59 (Y): N 126.761 126.761 127.007 -0.246 RESID 59 (Y): HA 5.061 5.061 4.519 0.542 RESID 59 (Y): CA 58.271 58.271 58.096 0.175 RESID 59 (Y): H 9.035 9.035 8.620 0.415 RESID 60 (E): N 120.097 120.097 122.563 -2.466 RESID 60 (E): HA 3.890 3.890 4.064 -0.174 RESID 60 (E): CA 59.244 59.244 58.499 0.745 RESID 60 (E): CB 31.145 31.145 30.256 0.889 RESID 60 (E): H 8.796 8.796 8.787 0.009 RESID 61 (D): N 117.697 117.697 117.558 0.139 RESID 61 (D): HA 4.842 4.842 4.884 -0.042 RESID 61 (D): CA 51.550 51.550 53.112 -1.562 RESID 61 (D): CB 43.258 43.258 42.538 0.720 RESID 61 (D): H 8.006 8.006 8.156 -0.150 RESID 62 (Q): N 126.321 126.321 122.786 3.535 RESID 62 (Q): HA 4.223 4.223 3.962 0.261 RESID 62 (Q): CA 58.637 58.637 59.447 -0.810 RESID 62 (Q): CB 27.994 27.994 29.078 -1.084 RESID 62 (Q): H 9.053 9.053 8.844 0.209 RESID 63 (R): N 121.086 121.086 117.668 3.418 RESID 63 (R): HA 3.654 3.654 4.016 -0.362 RESID 63 (R): CA 58.971 58.971 59.444 -0.473 RESID 63 (R): H 8.960 8.960 8.414 0.546 RESID 64 (S): N 114.891 114.891 113.169 1.722 RESID 64 (S): HA 3.704 3.704 4.232 -0.528 RESID 64 (S): CA 63.589 63.589 61.814 1.775 RESID 64 (S): H 8.143 8.143 7.751 0.392 RESID 65 (T): N 111.019 111.019 114.999 -3.980 RESID 65 (T): HA 3.765 3.765 3.371 0.394 RESID 65 (T): CA 66.198 66.198 65.430 0.768 RESID 65 (T): CB 68.461 68.461 67.946 0.515 RESID 65 (T): H 7.633 7.633 7.117 0.516 RESID 66 (I): N 123.242 123.242 121.962 1.280 RESID 66 (I): HA 3.673 3.673 3.783 -0.110 RESID 66 (I): CA 64.506 64.506 64.964 -0.458 RESID 66 (I): CB 38.668 38.668 37.446 1.222 RESID 66 (I): H 6.648 6.648 7.323 -0.675 RESID 67 (L): N 113.375 113.375 120.521 -7.146 RESID 67 (L): HA 3.627 3.627 3.825 -0.198 RESID 67 (L): CA 57.678 57.678 58.117 -0.439 RESID 67 (L): CB 41.866 41.866 41.434 0.431 RESID 67 (L): H 6.899 6.899 7.545 -0.646 RESID 68 (A): N 120.327 120.327 120.863 -0.536 RESID 68 (A): HA 3.406 3.406 3.526 -0.120 RESID 68 (A): CA 55.643 55.643 54.952 0.691 RESID 68 (A): CB 19.395 19.395 18.343 1.052 RESID 68 (A): H 8.201 8.201 7.601 0.600 RESID 69 (V): N 118.977 118.977 119.131 -0.154 RESID 69 (V): HA 3.221 3.221 3.622 -0.401 RESID 69 (V): CA 67.039 67.039 67.266 -0.227 RESID 69 (V): CB 31.896 31.896 31.126 0.770 RESID 69 (V): H 8.235 8.235 8.355 -0.120 RESID 70 (D): N 116.894 116.894 118.052 -1.158 RESID 70 (D): HA 3.941 3.941 4.318 -0.377 RESID 70 (D): CA 57.576 57.576 57.086 0.490 RESID 70 (D): CB 39.037 39.037 41.049 -2.012 RESID 70 (D): H 8.152 8.152 8.555 -0.403 RESID 71 (N): N 110.936 110.936 115.821 -4.885 RESID 71 (N): HA 5.009 5.009 4.426 0.583 RESID 71 (N): CA 55.710 55.710 54.989 0.721 RESID 71 (N): CB 42.091 42.091 38.831 3.260 RESID 71 (N): H 7.562 7.562 7.574 -0.012 RESID 72 (L): N 116.460 116.460 118.352 -1.892 RESID 72 (L): HA 4.686 4.686 4.243 0.443 RESID 72 (L): CA 54.411 54.411 56.010 -1.599 RESID 72 (L): CB 42.477 42.477 41.367 1.110 RESID 72 (L): H 8.406 8.406 8.137 0.269 RESID 73 (N): N 118.618 118.618 117.583 1.035 RESID 73 (N): HA 4.419 4.419 4.509 -0.090 RESID 73 (N): CA 56.716 56.716 54.758 1.958 RESID 73 (N): CB 39.452 39.452 38.616 0.836 RESID 73 (N): H 6.956 6.956 8.008 -1.052 RESID 74 (G): N 116.095 116.095 113.479 2.616 RESID 74 (G): CA 45.912 45.912 45.064 0.848 RESID 74 (G): H 9.379 9.379 8.680 0.699 RESID 75 (F): N 123.354 123.354 123.481 -0.127 RESID 75 (F): HA 4.311 4.311 4.645 -0.334 RESID 75 (F): CA 58.979 58.979 56.162 2.817 RESID 75 (F): CB 41.709 41.709 40.506 1.203 RESID 75 (F): H 8.211 8.211 7.747 0.464 RESID 76 (K): N 127.267 127.267 126.617 0.650 RESID 76 (K): HA 4.598 4.598 4.367 0.231 RESID 76 (K): CA 56.529 56.529 55.938 0.591 RESID 76 (K): CB 33.073 33.073 32.472 0.601 RESID 76 (K): H 7.648 7.648 8.167 -0.519 RESID 77 (I): N 121.576 121.576 124.290 -2.714 RESID 77 (I): HA 4.406 4.406 4.026 0.380 RESID 77 (I): CA 60.214 60.214 60.851 -0.637 RESID 77 (I): CB 40.048 40.048 40.094 -0.046 RESID 77 (I): H 8.100 8.100 8.888 -0.788 RESID 78 (G): CA 47.118 47.118 45.181 1.937 RESID 79 (G): CA 45.171 45.171 44.854 0.317 RESID 80 (R): N 119.377 119.377 117.776 1.601 RESID 80 (R): HA 4.650 4.650 4.602 0.048 RESID 80 (R): CA 54.849 54.849 54.094 0.755 RESID 80 (R): CB 33.411 33.411 31.621 1.790 RESID 80 (R): H 7.379 7.379 7.247 0.132 RESID 81 (A): N 126.782 126.782 124.468 2.314 RESID 81 (A): HA 4.137 4.137 5.034 -0.897 RESID 81 (A): CA 51.454 51.454 50.637 0.817 RESID 81 (A): CB 19.131 19.131 19.713 -0.582 RESID 81 (A): H 8.734 8.734 8.524 0.210 RESID 82 (L): N 125.769 125.769 122.181 3.588 RESID 82 (L): HA 4.390 4.390 4.396 -0.006 RESID 82 (L): CA 56.196 56.196 55.570 0.626 RESID 82 (L): CB 43.362 43.362 43.654 -0.292 RESID 82 (L): H 8.736 8.736 8.148 0.588 RESID 83 (K): N 123.851 123.851 123.442 0.409 RESID 83 (K): HA 5.005 5.005 4.696 0.309 RESID 83 (K): CA 54.790 54.790 55.421 -0.631 RESID 83 (K): CB 34.212 34.212 33.636 0.576 RESID 83 (K): H 7.838 7.838 8.178 -0.340 RESID 84 (I): N 125.629 125.629 125.453 0.176 RESID 84 (I): HA 5.576 5.576 5.470 0.106 RESID 84 (I): CA 58.513 58.513 59.641 -1.128 RESID 84 (I): CB 40.310 40.310 41.692 -1.382 RESID 84 (I): H 8.727 8.727 8.568 0.159 RESID 85 (D): N 124.427 124.427 123.864 0.563 RESID 85 (D): HA 5.094 5.094 4.950 0.144 RESID 85 (D): CA 52.697 52.697 52.779 -0.082 RESID 85 (D): CB 45.574 45.574 44.303 1.271 RESID 85 (D): H 8.960 8.960 8.589 0.371 RESID 86 (H): N 121.356 121.356 121.238 0.118 RESID 86 (H): HA 4.635 4.635 5.126 -0.491 RESID 86 (H): CA 58.158 58.158 56.571 1.587 RESID 86 (H): CB 31.368 31.368 30.678 0.690 RESID 86 (H): H 8.783 8.783 8.760 0.023 RESID 87 (T): N 114.331 114.331 120.455 -6.124 RESID 87 (T): HA 4.691 4.691 4.643 0.048 RESID 87 (T): CA 60.890 60.890 62.101 -1.211 RESID 87 (T): CB 70.215 70.215 70.380 -0.165 RESID 87 (T): H 8.032 8.032 8.876 -0.844 RESID 88 (F): N 118.673 118.673 119.566 -0.893 RESID 88 (F): HA 4.305 4.305 4.281 0.024 RESID 88 (F): CA 58.926 58.926 58.970 -0.044 RESID 88 (F): CB 39.673 39.673 37.741 1.932 RESID 88 (F): H 8.233 8.233 7.933 0.300 RESID 89 (Y): N 124.182 124.182 119.022 5.160 RESID 89 (Y): HA 4.193 4.193 4.380 -0.187 RESID 89 (Y): CA 58.510 58.510 57.803 0.707 RESID 89 (Y): CB 39.993 39.993 38.578 1.415 RESID 89 (Y): H 8.246 8.246 7.935 0.311 RESID 90 (R): N 125.111 125.111 128.107 -2.996 RESID 90 (R): HA 4.219 4.219 4.244 -0.025 RESID 90 (R): CA 52.511 52.511 51.750 0.761 RESID 90 (R): CB 31.298 31.298 30.990 0.308 RESID 90 (R): H 7.223 7.223 7.960 -0.737 RESID 91 (P): HA 4.028 4.028 3.977 0.051 RESID 91 (P): CA 62.759 62.759 63.176 -0.417 RESID 91 (P): CB 32.074 32.074 31.721 0.353 RESID 94 (S): HA 4.466 4.466 4.304 0.162 RESID 94 (S): CA 58.273 58.273 58.643 -0.370 RESID 94 (S): CB 63.656 63.656 63.843 -0.187 RESID 95 (L): HA 4.369 4.369 4.619 -0.250 RESID 95 (L): CA 55.482 55.482 54.399 1.083 RESID 95 (L): CB 42.350 42.350 42.440 -0.090 RESID 97 (K): HA 4.197 4.197 3.846 0.351 RESID 97 (K): CA 56.923 56.923 58.133 -1.210 RESID 97 (K): CB 32.936 32.936 31.498 1.438 RESID 98 (Y): N 120.486 120.486 115.933 4.553 RESID 98 (Y): HA 4.477 4.477 4.146 0.331 RESID 98 (Y): CA 58.249 58.249 59.423 -1.174 RESID 98 (Y): CB 38.659 38.659 37.014 1.645 RESID 98 (Y): H 7.979 7.979 8.422 -0.443 RESID 99 (Y): N 120.784 120.784 117.825 2.959 RESID 99 (Y): HA 4.455 4.455 4.254 0.201 RESID 99 (Y): CA 58.281 58.281 61.153 -2.872 RESID 99 (Y): CB 38.902 38.902 38.705 0.197 RESID 99 (Y): H 7.918 7.918 8.047 -0.129 RESID 100 (E): N 122.033 122.033 118.823 3.210 RESID 100 (E): HA 4.171 4.171 4.259 -0.088 RESID 100 (E): CA 56.766 56.766 57.522 -0.756 RESID 100 (E): H 8.055 8.055 8.804 -0.749 RESID 101 (A): N 124.629 124.629 120.217 4.412 RESID 101 (A): HA 4.283 4.283 4.162 0.121 RESID 101 (A): CA 52.795 52.795 52.449 0.346 RESID 101 (A): CB 19.150 19.150 17.879 1.271 RESID 101 (A): H 8.040 8.040 7.741 0.299 RESID 102 (V): N 119.031 119.031 118.303 0.728 RESID 102 (V): HA 4.039 4.039 3.490 0.549 RESID 102 (V): CA 62.675 62.675 65.240 -2.565 RESID 102 (V): CB 32.610 32.610 31.526 1.084 RESID 102 (V): H 7.960 7.960 7.209 0.751 RESID 103 (K): N 124.562 124.562 117.003 7.559 RESID 103 (K): HA 4.258 4.258 4.238 0.020 RESID 103 (K): CA 56.797 56.797 56.227 0.570 RESID 103 (K): CB 33.012 33.012 33.194 -0.182 RESID 103 (K): H 8.207 8.207 7.844 0.363 RESID 104 (E): N 121.722 121.722 120.556 1.166 RESID 104 (E): HA 4.263 4.263 4.449 -0.186 RESID 104 (E): CA 57.034 57.034 56.299 0.735 RESID 104 (E): CB 30.351 30.351 30.107 0.244 RESID 104 (E): H 8.325 8.325 8.111 0.214 RESID 105 (E): N 121.479 121.479 123.260 -1.781 RESID 105 (E): HA 4.264 4.264 4.535 -0.271 RESID 105 (E): CA 56.802 56.802 55.782 1.020 RESID 105 (E): CB 30.351 30.351 30.312 0.039 RESID 105 (E): H 8.288 8.288 8.542 -0.254 RESID 106 (L): N 122.549 122.549 120.955 1.594 RESID 106 (L): HA 4.316 4.316 3.887 0.429 RESID 106 (L): CA 55.545 55.545 55.739 -0.195 RESID 106 (L): CB 42.538 42.538 40.890 1.648 RESID 106 (L): H 8.154 8.154 8.687 -0.533 RESID 107 (D): N 120.656 120.656 118.288 2.368 RESID 107 (D): HA 4.587 4.587 4.563 0.024 RESID 107 (D): CA 54.715 54.715 55.286 -0.571 RESID 107 (D): CB 41.125 41.125 41.063 0.062 RESID 107 (D): H 8.273 8.273 8.174 0.099 RESID 108 (R): N 120.710 120.710 121.660 -0.950 RESID 108 (R): HA 4.272 4.272 4.485 -0.213 RESID 108 (R): CA 56.778 56.778 56.426 0.352 RESID 108 (R): CB 30.835 30.835 30.953 -0.119 RESID 108 (R): H 8.041 8.041 8.375 -0.334 RESID 109 (D): N 120.647 120.647 121.128 -0.481 RESID 109 (D): CA 54.862 54.862 55.872 -1.010 RESID 109 (D): H 8.331 8.331 8.611 -0.280 RESID 110 (I): N 120.220 120.220 112.026 8.194 RESID 110 (I): HA 4.140 4.140 3.933 0.207 RESID 110 (I): CA 61.760 61.760 63.127 -1.367 RESID 110 (I): CB 38.643 38.643 37.501 1.142 RESID 110 (I): H 7.910 7.910 7.478 0.432 RESID 111 (V): N 122.698 122.698 120.668 2.030 RESID 111 (V): HA 4.095 4.095 4.256 -0.161 RESID 111 (V): CA 62.982 62.982 61.707 1.275 RESID 111 (V): CB 32.438 32.438 33.065 -0.627 RESID 111 (V): H 8.018 8.018 7.498 0.520 RESID 112 (S): HA 4.439 4.439 4.699 -0.260 RESID 112 (S): CA 58.581 58.581 57.930 0.651 RESID 112 (S): CB 63.717 63.717 65.203 -1.486 RESID 114 (N): HA 4.690 4.690 4.746 -0.056 RESID 114 (N): CA 53.462 53.462 52.797 0.665 RESID 114 (N): CB 39.073 39.073 37.999 1.074 RESID 115 (N): HA 4.690 4.690 4.611 0.079 RESID 115 (N): CA 53.476 53.476 53.270 0.206 RESID 115 (N): CB 39.073 39.073 37.868 1.205 RESID 116 (A): N 123.691 123.691 121.500 2.191 RESID 116 (A): HA 4.355 4.355 4.494 -0.139 RESID 116 (A): CA 52.748 52.748 51.831 0.916 RESID 116 (A): CB 19.559 19.559 21.076 -1.518 RESID 116 (A): H 8.144 8.144 7.558 0.586 RESID 117 (E): N 120.174 120.174 119.566 0.608 RESID 117 (E): HA 4.284 4.284 4.589 -0.305 RESID 117 (E): CA 56.731 56.731 55.517 1.214 RESID 117 (E): CB 29.944 29.944 30.879 -0.935 RESID 117 (E): H 8.234 8.234 8.306 -0.072 N HA C CA CB H RESID 3 (M): -0.303 0.023 ----- 0.742 2.308 0.431 RESID 4 (G): -1.119 ----- ----- -0.698 ----- -0.331 RESID 5 (N): 7.083 -0.091 ----- 0.129 -0.121 -0.524 RESID 7 (Y): -5.589 -0.171 ----- 0.027 -2.035 -0.582 RESID 8 (K): -4.343 -0.288 ----- 2.320 -0.726 0.073 RESID 9 (D): 3.156 0.145 ----- -0.355 1.504 -0.644 RESID 10 (N): 2.440 0.295 ----- 0.583 2.036 -0.074 RESID 11 (A): -0.173 0.295 ----- 0.831 ----- 0.786 RESID 12 (Y): -6.547 -0.476 ----- 0.979 -1.043 0.112 RESID 13 (I): -5.656 -0.281 ----- 0.674 -1.769 0.686 RESID 14 (Y): -2.966 -0.224 ----- -0.581 0.831 -0.044 RESID 15 (I): -1.063 -0.511 ----- -0.786 1.349 0.966 RESID 16 (G): -0.276 ----- ----- -0.072 ----- 0.620 RESID 17 (N): 0.004 -0.010 ----- -0.679 0.474 -0.217 RESID 18 (L): 1.127 -0.584 ----- 0.230 -0.410 0.302 RESID 19 (N): 2.633 -0.258 ----- 1.108 -1.294 -0.058 RESID 20 (R): 1.094 -0.093 ----- 0.291 0.240 0.198 RESID 21 (E): -2.111 0.184 ----- -0.593 ----- 1.062 RESID 22 (L): -1.066 0.314 ----- -0.422 0.103 -0.320 RESID 23 (T): 0.193 0.007 ----- 0.353 2.284 1.798 RESID 24 (E): -0.177 -0.331 ----- 2.058 ----- 1.596 RESID 25 (G): -1.364 ----- ----- 0.531 ----- -0.005 RESID 26 (D): -0.130 0.045 ----- 1.088 0.645 0.005 RESID 27 (I): -1.680 -0.164 ----- 0.250 -0.155 0.066 RESID 28 (L): -0.920 -0.060 ----- 0.436 0.811 0.942 RESID 29 (T): 4.788 0.025 ----- 0.301 0.563 0.338 RESID 30 (V): -3.196 0.019 ----- -0.217 1.098 -0.265 RESID 31 (F): -2.086 -0.866 ----- 2.591 -1.971 0.427 RESID 32 (S): 0.980 1.284 ----- -0.968 1.321 -0.625 RESID 33 (E): 1.255 -1.718 ----- 1.409 ----- -0.951 RESID 34 (Y): -10.294 0.203 ----- 1.158 0.872 -1.115 RESID 35 (G): -4.352 ----- ----- -0.362 ----- -0.455 RESID 36 (V): -2.239 0.485 ----- -1.313 0.787 0.805 RESID 37 (P): ----- 0.457 ----- -0.732 -0.447 ----- RESID 38 (V): 2.661 0.330 ----- -1.414 0.327 0.688 RESID 39 (D): -0.131 0.159 ----- 0.884 0.494 -0.196 RESID 40 (V): 7.407 -0.069 ----- 1.525 -0.180 -0.380 RESID 41 (I): 3.551 0.021 ----- -0.489 1.656 0.042 RESID 42 (L): -0.202 -0.122 ----- 0.014 1.491 0.217 RESID 43 (S): 2.238 -0.448 ----- 0.344 -0.827 -0.165 RESID 44 (R): 4.781 0.403 ----- 0.010 1.245 -0.000 RESID 45 (D): 2.136 -0.271 ----- 1.819 1.948 0.426 RESID 46 (E): 1.443 -0.020 ----- 0.693 0.546 0.453 RESID 47 (N): -1.050 0.235 ----- -0.290 1.166 -0.194 RESID 48 (T): -2.038 -0.095 ----- 0.084 1.088 0.956 RESID 49 (G): -0.125 ----- ----- -0.039 ----- -0.179 RESID 50 (E): 5.148 -0.503 ----- 1.489 -0.932 0.024 RESID 51 (S): 2.571 -0.340 ----- 0.570 -0.656 0.446 RESID 52 (Q): 2.593 0.084 ----- -0.888 0.554 -0.044 RESID 53 (G): 0.031 ----- ----- 1.580 ----- 0.405 RESID 54 (F): -4.165 0.888 ----- 0.390 1.470 -0.695 RESID 55 (A): -1.438 0.866 ----- -1.983 2.990 1.200 RESID 56 (Y): -4.870 0.735 ----- -0.919 2.278 0.244 RESID 57 (L): -1.983 0.401 ----- 0.667 ----- 0.312 RESID 58 (K): -0.861 0.474 ----- -0.391 2.629 0.496 RESID 59 (Y): -0.246 0.542 ----- 0.175 ----- 0.415 RESID 60 (E): -2.466 -0.174 ----- 0.745 0.889 0.009 RESID 61 (D): 0.139 -0.042 ----- -1.562 0.720 -0.150 RESID 62 (Q): 3.535 0.261 ----- -0.810 -1.084 0.209 RESID 63 (R): 3.418 -0.362 ----- -0.473 ----- 0.546 RESID 64 (S): 1.722 -0.528 ----- 1.775 ----- 0.392 RESID 65 (T): -3.980 0.394 ----- 0.768 0.515 0.516 RESID 66 (I): 1.280 -0.110 ----- -0.458 1.222 -0.675 RESID 67 (L): -7.146 -0.198 ----- -0.439 0.431 -0.646 RESID 68 (A): -0.536 -0.120 ----- 0.691 1.052 0.600 RESID 69 (V): -0.154 -0.401 ----- -0.227 0.770 -0.120 RESID 70 (D): -1.158 -0.377 ----- 0.490 -2.012 -0.403 RESID 71 (N): -4.885 0.583 ----- 0.721 3.260 -0.012 RESID 72 (L): -1.892 0.443 ----- -1.599 1.110 0.269 RESID 73 (N): 1.035 -0.090 ----- 1.958 0.836 -1.052 RESID 74 (G): 2.616 ----- ----- 0.848 ----- 0.699 RESID 75 (F): -0.127 -0.334 ----- 2.817 1.203 0.464 RESID 76 (K): 0.650 0.231 ----- 0.591 0.601 -0.519 RESID 77 (I): -2.714 0.380 ----- -0.637 -0.046 -0.788 RESID 78 (G): ----- ----- ----- 1.937 ----- ----- RESID 79 (G): ----- ----- ----- 0.317 ----- ----- RESID 80 (R): 1.601 0.048 ----- 0.755 1.790 0.132 RESID 81 (A): 2.314 -0.897 ----- 0.817 -0.582 0.210 RESID 82 (L): 3.588 -0.006 ----- 0.626 -0.292 0.588 RESID 83 (K): 0.409 0.309 ----- -0.631 0.576 -0.340 RESID 84 (I): 0.176 0.106 ----- -1.128 -1.382 0.159 RESID 85 (D): 0.563 0.144 ----- -0.082 1.271 0.371 RESID 86 (H): 0.118 -0.491 ----- 1.587 0.690 0.023 RESID 87 (T): -6.124 0.048 ----- -1.211 -0.165 -0.844 RESID 88 (F): -0.893 0.024 ----- -0.044 1.932 0.300 RESID 89 (Y): 5.160 -0.187 ----- 0.707 1.415 0.311 RESID 90 (R): -2.996 -0.025 ----- 0.761 0.308 -0.737 RESID 91 (P): ----- 0.051 ----- -0.417 0.353 ----- RESID 94 (S): ----- 0.162 ----- -0.370 -0.187 ----- RESID 95 (L): ----- -0.250 ----- 1.083 -0.090 ----- RESID 97 (K): ----- 0.351 ----- -1.210 1.438 ----- RESID 98 (Y): 4.553 0.331 ----- -1.174 1.645 -0.443 RESID 99 (Y): 2.959 0.201 ----- -2.872 0.197 -0.129 RESID 100 (E): 3.210 -0.088 ----- -0.756 ----- -0.749 RESID 101 (A): 4.412 0.121 ----- 0.346 1.271 0.299 RESID 102 (V): 0.728 0.549 ----- -2.565 1.084 0.751 RESID 103 (K): 7.559 0.020 ----- 0.570 -0.182 0.363 RESID 104 (E): 1.166 -0.186 ----- 0.735 0.244 0.214 RESID 105 (E): -1.781 -0.271 ----- 1.020 0.039 -0.254 RESID 106 (L): 1.594 0.429 ----- -0.195 1.648 -0.533 RESID 107 (D): 2.368 0.024 ----- -0.571 0.062 0.099 RESID 108 (R): -0.950 -0.213 ----- 0.352 -0.119 -0.334 RESID 109 (D): -0.481 ----- ----- -1.010 ----- -0.280 RESID 110 (I): 8.194 0.207 ----- -1.367 1.142 0.432 RESID 111 (V): 2.030 -0.161 ----- 1.275 -0.627 0.520 RESID 112 (S): ----- -0.260 ----- 0.651 -1.486 ----- RESID 114 (N): ----- -0.056 ----- 0.665 1.074 ----- RESID 115 (N): ----- 0.079 ----- 0.206 1.205 ----- RESID 116 (A): 2.191 -0.139 ----- 0.916 -1.518 0.586 RESID 117 (E): 0.608 -0.305 ----- 1.214 -0.935 -0.072 DATA CS_STAT_INFO N RMS: 3.231 ppm Count: 100 Average Difference: -0.162 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 117 Average Difference: -0.020 +/- 0.399 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: 1.041 ppm Count: 111 Average Difference: -0.188 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 92 Average Difference: -0.500 +/- 1.124 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 100 Average Difference: -0.095 +/- 0.548 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.803 -0.468 RESID 2 (A): CA 53.634 53.634 53.200 0.434 RESID 2 (A): CB 19.441 19.441 20.083 -0.642 RESID 3 (M): N 120.791 120.791 122.556 -1.765 RESID 3 (M): HA 4.499 4.499 4.431 0.068 RESID 3 (M): CA 55.772 55.772 56.064 -0.292 RESID 3 (M): CB 32.968 32.968 32.871 0.097 RESID 3 (M): H 8.636 8.636 8.676 -0.040 RESID 4 (G): N 109.879 109.879 106.404 3.475 RESID 4 (G): CA 45.531 45.531 44.538 0.993 RESID 4 (G): H 8.391 8.391 8.029 0.362 RESID 5 (N): N 124.309 124.309 118.566 5.743 RESID 5 (N): HA 4.661 4.661 4.565 0.096 RESID 5 (N): CA 53.419 53.419 54.212 -0.793 RESID 5 (N): CB 39.059 39.059 38.481 0.578 RESID 5 (N): H 7.954 7.954 8.648 -0.694 RESID 7 (Y): N 120.088 120.088 123.713 -3.625 RESID 7 (Y): HA 4.463 4.463 4.566 -0.103 RESID 7 (Y): CA 58.098 58.098 58.285 -0.187 RESID 7 (Y): CB 38.252 38.252 39.585 -1.333 RESID 7 (Y): H 8.013 8.013 8.146 -0.133 RESID 8 (K): N 121.766 121.766 122.673 -0.907 RESID 8 (K): HA 4.174 4.174 4.129 0.045 RESID 8 (K): CA 56.835 56.835 56.786 0.049 RESID 8 (K): CB 32.997 32.997 32.417 0.580 RESID 8 (K): H 7.845 7.845 8.274 -0.429 RESID 9 (D): N 119.739 119.739 122.009 -2.270 RESID 9 (D): HA 4.477 4.477 4.810 -0.333 RESID 9 (D): CA 54.660 54.660 53.998 0.662 RESID 9 (D): CB 41.100 41.100 40.661 0.439 RESID 9 (D): H 8.043 8.043 8.453 -0.410 RESID 10 (N): N 119.260 119.260 117.616 1.644 RESID 10 (N): HA 4.875 4.875 4.832 0.043 RESID 10 (N): CA 53.255 53.255 52.419 0.836 RESID 10 (N): CB 39.105 39.105 39.192 -0.087 RESID 10 (N): H 8.174 8.174 8.211 -0.037 RESID 11 (A): N 122.869 122.869 123.246 -0.377 RESID 11 (A): HA 4.544 4.544 4.585 -0.041 RESID 11 (A): CA 52.866 52.866 52.163 0.703 RESID 11 (A): H 8.299 8.299 8.030 0.269 RESID 12 (Y): N 117.351 117.351 119.353 -2.002 RESID 12 (Y): HA 5.220 5.220 5.411 -0.191 RESID 12 (Y): CA 57.621 57.621 56.414 1.207 RESID 12 (Y): CB 41.631 41.631 42.661 -1.030 RESID 12 (Y): H 8.340 8.340 9.023 -0.683 RESID 13 (I): N 112.184 112.184 121.546 -9.362 RESID 13 (I): HA 5.052 5.052 4.576 0.476 RESID 13 (I): CA 59.995 59.995 60.647 -0.652 RESID 13 (I): CB 40.418 40.418 38.504 1.914 RESID 13 (I): H 9.216 9.216 8.782 0.434 RESID 14 (Y): N 123.504 123.504 130.548 -7.044 RESID 14 (Y): HA 4.690 4.690 4.638 0.052 RESID 14 (Y): CA 56.688 56.688 57.937 -1.249 RESID 14 (Y): CB 40.564 40.564 39.285 1.279 RESID 14 (Y): H 9.086 9.086 9.218 -0.132 RESID 15 (I): N 127.611 127.611 128.720 -1.109 RESID 15 (I): HA 4.288 4.288 4.492 -0.204 RESID 15 (I): CA 59.654 59.654 60.122 -0.468 RESID 15 (I): CB 40.260 40.260 38.968 1.292 RESID 15 (I): H 8.448 8.448 7.392 1.056 RESID 16 (G): N 112.660 112.660 112.197 0.463 RESID 16 (G): CA 43.240 43.240 43.175 0.065 RESID 16 (G): H 9.438 9.438 8.110 1.328 RESID 17 (N): N 114.980 114.980 114.589 0.391 RESID 17 (N): HA 4.439 4.439 4.384 0.055 RESID 17 (N): CA 53.251 53.251 54.160 -0.909 RESID 17 (N): CB 38.259 38.259 36.923 1.336 RESID 17 (N): H 8.497 8.497 8.795 -0.298 RESID 18 (L): N 115.182 115.182 115.439 -0.257 RESID 18 (L): HA 4.068 4.068 4.657 -0.589 RESID 18 (L): CA 54.073 54.073 53.896 0.177 RESID 18 (L): CB 42.912 42.912 43.348 -0.436 RESID 18 (L): H 7.859 7.859 7.548 0.311 RESID 19 (N): N 122.392 122.392 118.946 3.446 RESID 19 (N): HA 4.464 4.464 4.780 -0.316 RESID 19 (N): CA 54.087 54.087 51.925 2.162 RESID 19 (N): CB 38.703 38.703 39.969 -1.266 RESID 19 (N): H 8.727 8.727 8.646 0.081 RESID 20 (R): N 126.283 126.283 124.854 1.429 RESID 20 (R): HA 3.937 3.937 4.104 -0.167 RESID 20 (R): CA 58.719 58.719 58.250 0.469 RESID 20 (R): CB 29.719 29.719 29.401 0.318 RESID 20 (R): H 8.940 8.940 8.748 0.192 RESID 21 (E): N 117.166 117.166 118.035 -0.869 RESID 21 (E): HA 4.321 4.321 4.147 0.174 RESID 21 (E): CA 56.778 56.778 57.110 -0.332 RESID 21 (E): H 8.867 8.867 7.885 0.982 RESID 22 (L): N 119.643 119.643 120.042 -0.399 RESID 22 (L): HA 4.540 4.540 4.553 -0.014 RESID 22 (L): CA 55.505 55.505 54.311 1.194 RESID 22 (L): CB 42.251 42.251 42.416 -0.165 RESID 22 (L): H 7.324 7.324 7.557 -0.233 RESID 23 (T): N 114.564 114.564 114.896 -0.332 RESID 23 (T): HA 4.483 4.483 4.633 -0.150 RESID 23 (T): CA 60.155 60.155 59.907 0.248 RESID 23 (T): CB 73.000 73.000 70.899 2.101 RESID 23 (T): H 9.483 9.483 8.109 1.374 RESID 24 (E): N 120.458 120.458 121.131 -0.673 RESID 24 (E): HA 3.604 3.604 4.110 -0.506 RESID 24 (E): CA 62.158 62.158 60.249 1.909 RESID 24 (E): H 10.410 10.410 8.948 1.462 RESID 25 (G): N 105.261 105.261 106.773 -1.512 RESID 25 (G): CA 47.219 47.219 47.056 0.163 RESID 25 (G): H 8.402 8.402 8.630 -0.228 RESID 26 (D): N 122.820 122.820 122.964 -0.144 RESID 26 (D): HA 4.515 4.515 4.456 0.059 RESID 26 (D): CA 58.005 58.005 57.132 0.873 RESID 26 (D): CB 41.261 41.261 40.567 0.694 RESID 26 (D): H 7.539 7.539 7.701 -0.162 RESID 27 (I): N 118.686 118.686 120.552 -1.866 RESID 27 (I): HA 3.609 3.609 3.808 -0.199 RESID 27 (I): CA 65.348 65.348 65.297 0.051 RESID 27 (I): CB 37.789 37.789 38.016 -0.227 RESID 27 (I): H 7.832 7.832 7.906 -0.074 RESID 28 (L): N 119.737 119.737 120.857 -1.120 RESID 28 (L): HA 3.790 3.790 3.896 -0.106 RESID 28 (L): CA 59.040 59.040 58.667 0.373 RESID 28 (L): CB 42.520 42.520 41.627 0.893 RESID 28 (L): H 8.731 8.731 8.340 0.391 RESID 29 (T): N 119.509 119.509 115.660 3.849 RESID 29 (T): HA 4.045 4.045 3.919 0.126 RESID 29 (T): CA 67.196 67.196 67.347 -0.150 RESID 29 (T): CB 69.194 69.194 68.763 0.431 RESID 29 (T): H 8.251 8.251 8.001 0.250 RESID 30 (V): N 117.974 117.974 121.166 -3.192 RESID 30 (V): HA 3.869 3.869 3.758 0.111 RESID 30 (V): CA 65.727 65.727 66.088 -0.361 RESID 30 (V): CB 32.912 32.912 32.076 0.836 RESID 30 (V): H 7.627 7.627 7.836 -0.209 RESID 31 (F): N 113.937 113.937 115.394 -1.457 RESID 31 (F): HA 3.908 3.908 4.735 -0.827 RESID 31 (F): CA 62.044 62.044 59.517 2.527 RESID 31 (F): CB 37.217 37.217 39.376 -2.159 RESID 31 (F): H 8.903 8.903 8.407 0.496 RESID 32 (S): N 118.854 118.854 117.258 1.596 RESID 32 (S): HA 5.405 5.405 4.094 1.311 RESID 32 (S): CA 61.282 61.282 62.426 -1.144 RESID 32 (S): CB 64.055 64.055 62.969 1.086 RESID 32 (S): H 8.024 8.024 8.583 -0.559 RESID 33 (E): N 121.203 121.203 119.276 1.927 RESID 33 (E): HA 2.246 2.246 3.966 -1.720 RESID 33 (E): CA 59.596 59.596 57.985 1.611 RESID 33 (E): H 6.935 6.935 8.021 -1.086 RESID 34 (Y): N 108.039 108.039 119.135 -11.096 RESID 34 (Y): HA 4.953 4.953 4.583 0.370 RESID 34 (Y): CA 57.226 57.226 56.091 1.135 RESID 34 (Y): CB 38.821 38.821 37.738 1.083 RESID 34 (Y): H 6.254 6.254 7.399 -1.145 RESID 35 (G): N 103.601 103.601 107.653 -4.052 RESID 35 (G): CA 44.594 44.594 44.382 0.212 RESID 35 (G): H 7.247 7.247 7.438 -0.191 RESID 36 (V): N 120.482 120.482 122.584 -2.102 RESID 36 (V): HA 4.537 4.537 4.148 0.389 RESID 36 (V): CA 59.942 59.942 61.491 -1.549 RESID 36 (V): CB 33.989 33.989 33.180 0.809 RESID 36 (V): H 8.549 8.549 7.669 0.880 RESID 37 (P): HA 4.543 4.543 4.686 -0.143 RESID 37 (P): CA 62.043 62.043 63.293 -1.250 RESID 37 (P): CB 31.531 31.531 32.366 -0.835 RESID 38 (V): N 118.566 118.566 117.324 1.242 RESID 38 (V): HA 4.439 4.439 4.238 0.201 RESID 38 (V): CA 61.064 61.064 63.030 -1.966 RESID 38 (V): CB 32.842 32.842 32.443 0.399 RESID 38 (V): H 9.099 9.099 8.213 0.886 RESID 39 (D): N 118.912 118.912 120.117 -1.205 RESID 39 (D): HA 4.920 4.920 4.818 0.102 RESID 39 (D): CA 54.860 54.860 54.117 0.743 RESID 39 (D): CB 44.441 44.441 44.901 -0.460 RESID 39 (D): H 7.300 7.300 7.807 -0.507 RESID 40 (V): N 123.365 123.365 121.945 1.420 RESID 40 (V): HA 4.759 4.759 4.464 0.295 RESID 40 (V): CA 61.259 61.259 61.004 0.255 RESID 40 (V): CB 34.464 34.464 33.197 1.267 RESID 40 (V): H 8.052 8.052 8.471 -0.419 RESID 41 (I): N 127.951 127.951 129.150 -1.199 RESID 41 (I): HA 4.361 4.361 4.353 0.008 RESID 41 (I): CA 60.204 60.204 60.703 -0.499 RESID 41 (I): CB 41.220 41.220 38.893 2.327 RESID 41 (I): H 9.031 9.031 8.334 0.697 RESID 42 (L): N 130.034 130.034 128.557 1.477 RESID 42 (L): HA 4.415 4.415 4.447 -0.032 RESID 42 (L): CA 53.832 53.832 53.997 -0.165 RESID 42 (L): CB 44.353 44.353 43.376 0.977 RESID 42 (L): H 8.935 8.935 8.615 0.320 RESID 43 (S): N 121.977 121.977 121.109 0.868 RESID 43 (S): HA 4.092 4.092 4.462 -0.370 RESID 43 (S): CA 59.298 59.298 58.630 0.668 RESID 43 (S): CB 62.879 62.879 63.585 -0.706 RESID 43 (S): H 8.088 8.088 7.955 0.133 RESID 44 (R): N 125.852 125.852 123.675 2.177 RESID 44 (R): HA 4.906 4.906 4.441 0.465 RESID 44 (R): CA 54.363 54.363 55.751 -1.388 RESID 44 (R): CB 34.095 34.095 33.033 1.062 RESID 44 (R): H 8.081 8.081 8.333 -0.252 RESID 45 (D): N 123.150 123.150 127.111 -3.961 RESID 45 (D): HA 4.425 4.425 4.932 -0.507 RESID 45 (D): CA 54.728 54.728 53.856 0.872 RESID 45 (D): CB 43.318 43.318 42.004 1.314 RESID 45 (D): H 8.594 8.594 8.524 0.070 RESID 46 (E): N 127.786 127.786 123.888 3.898 RESID 46 (E): HA 4.048 4.048 4.033 0.015 RESID 46 (E): CA 59.018 59.018 58.914 0.104 RESID 46 (E): CB 29.870 29.870 29.205 0.665 RESID 46 (E): H 9.250 9.250 8.922 0.328 RESID 47 (N): N 116.105 116.105 117.877 -1.772 RESID 47 (N): HA 4.825 4.825 4.564 0.261 RESID 47 (N): CA 55.321 55.321 55.337 -0.016 RESID 47 (N): CB 39.927 39.927 38.328 1.599 RESID 47 (N): H 8.857 8.857 8.291 0.566 RESID 48 (T): N 108.395 108.395 107.619 0.776 RESID 48 (T): HA 4.461 4.461 4.495 -0.034 RESID 48 (T): CA 61.883 61.883 62.087 -0.204 RESID 48 (T): CB 71.194 71.194 70.694 0.500 RESID 48 (T): H 8.539 8.539 7.617 0.922 RESID 49 (G): N 110.910 110.910 112.162 -1.252 RESID 49 (G): CA 45.706 45.706 45.463 0.243 RESID 49 (G): H 8.293 8.293 8.568 -0.275 RESID 50 (E): N 120.328 120.328 119.231 1.097 RESID 50 (E): HA 4.162 4.162 4.841 -0.679 RESID 50 (E): CA 56.540 56.540 54.545 1.995 RESID 50 (E): CB 30.948 30.948 32.798 -1.850 RESID 50 (E): H 7.854 7.854 8.014 -0.160 RESID 51 (S): N 117.235 117.235 112.771 4.464 RESID 51 (S): HA 4.391 4.391 4.892 -0.501 RESID 51 (S): CA 58.361 58.361 57.272 1.089 RESID 51 (S): CB 64.438 64.438 65.488 -1.050 RESID 51 (S): H 8.950 8.950 8.220 0.730 RESID 52 (Q): N 122.996 122.996 122.465 0.531 RESID 52 (Q): HA 4.516 4.516 4.256 0.260 RESID 52 (Q): CA 55.406 55.406 57.295 -1.889 RESID 52 (Q): CB 29.624 29.624 29.026 0.598 RESID 52 (Q): H 8.929 8.929 8.958 -0.029 RESID 53 (G): N 106.139 106.139 106.429 -0.290 RESID 53 (G): CA 46.434 46.434 44.565 1.869 RESID 53 (G): H 8.876 8.876 8.777 0.099 RESID 54 (F): N 112.294 112.294 115.677 -3.383 RESID 54 (F): HA 5.436 5.436 5.456 -0.020 RESID 54 (F): CA 55.464 55.464 53.859 1.605 RESID 54 (F): CB 41.207 41.207 40.919 0.288 RESID 54 (F): H 6.938 6.938 7.597 -0.659 RESID 55 (A): N 121.935 121.935 121.322 0.613 RESID 55 (A): HA 5.051 5.051 4.268 0.783 RESID 55 (A): CA 49.517 49.517 51.209 -1.692 RESID 55 (A): CB 24.966 24.966 22.079 2.887 RESID 55 (A): H 9.098 9.098 7.582 1.516 RESID 56 (Y): N 114.799 114.799 117.546 -2.747 RESID 56 (Y): HA 5.652 5.652 5.087 0.565 RESID 56 (Y): CA 56.128 56.128 57.090 -0.962 RESID 56 (Y): CB 42.405 42.405 41.090 1.315 RESID 56 (Y): H 8.572 8.572 8.438 0.134 RESID 57 (L): N 123.129 123.129 122.264 0.865 RESID 57 (L): HA 5.100 5.100 4.756 0.344 RESID 57 (L): CA 54.552 54.552 54.152 0.400 RESID 57 (L): H 8.600 8.600 8.584 0.016 RESID 58 (K): N 126.556 126.556 125.461 1.095 RESID 58 (K): HA 4.553 4.553 4.601 -0.048 RESID 58 (K): CA 54.518 54.518 55.081 -0.563 RESID 58 (K): CB 36.254 36.254 35.095 1.159 RESID 58 (K): H 8.389 8.389 8.408 -0.019 RESID 59 (Y): N 126.761 126.761 126.372 0.389 RESID 59 (Y): HA 5.061 5.061 4.623 0.438 RESID 59 (Y): CA 58.271 58.271 56.977 1.294 RESID 59 (Y): H 9.035 9.035 8.748 0.287 RESID 60 (E): N 120.097 120.097 119.777 0.320 RESID 60 (E): HA 3.890 3.890 3.902 -0.012 RESID 60 (E): CA 59.244 59.244 58.314 0.930 RESID 60 (E): CB 31.145 31.145 29.724 1.421 RESID 60 (E): H 8.796 8.796 7.186 1.610 RESID 61 (D): N 117.697 117.697 118.173 -0.476 RESID 61 (D): HA 4.842 4.842 4.822 0.020 RESID 61 (D): CA 51.550 51.550 52.810 -1.260 RESID 61 (D): CB 43.258 43.258 41.758 1.500 RESID 61 (D): H 8.006 8.006 8.026 -0.020 RESID 62 (Q): N 126.321 126.321 125.711 0.610 RESID 62 (Q): HA 4.223 4.223 4.043 0.180 RESID 62 (Q): CA 58.637 58.637 58.458 0.179 RESID 62 (Q): CB 27.994 27.994 28.550 -0.556 RESID 62 (Q): H 9.053 9.053 8.954 0.099 RESID 63 (R): N 121.086 121.086 119.247 1.839 RESID 63 (R): HA 3.654 3.654 4.153 -0.499 RESID 63 (R): CA 58.971 58.971 58.087 0.884 RESID 63 (R): H 8.960 8.960 9.202 -0.242 RESID 64 (S): N 114.891 114.891 115.003 -0.112 RESID 64 (S): HA 3.704 3.704 4.270 -0.566 RESID 64 (S): CA 63.589 63.589 61.984 1.605 RESID 64 (S): H 8.143 8.143 8.438 -0.295 RESID 65 (T): N 111.019 111.019 116.739 -5.720 RESID 65 (T): HA 3.765 3.765 4.123 -0.358 RESID 65 (T): CA 66.198 66.198 65.986 0.212 RESID 65 (T): CB 68.461 68.461 68.600 -0.139 RESID 65 (T): H 7.633 7.633 7.728 -0.095 RESID 66 (I): N 123.242 123.242 122.442 0.800 RESID 66 (I): HA 3.673 3.673 3.825 -0.152 RESID 66 (I): CA 64.506 64.506 65.249 -0.743 RESID 66 (I): CB 38.668 38.668 37.534 1.134 RESID 66 (I): H 6.648 6.648 7.597 -0.949 RESID 67 (L): N 113.375 113.375 119.837 -6.462 RESID 67 (L): HA 3.627 3.627 3.846 -0.219 RESID 67 (L): CA 57.678 57.678 57.950 -0.272 RESID 67 (L): CB 41.866 41.866 41.456 0.409 RESID 67 (L): H 6.899 6.899 7.283 -0.384 RESID 68 (A): N 120.327 120.327 120.920 -0.593 RESID 68 (A): HA 3.406 3.406 3.478 -0.072 RESID 68 (A): CA 55.643 55.643 54.680 0.963 RESID 68 (A): CB 19.395 19.395 18.230 1.165 RESID 68 (A): H 8.201 8.201 7.605 0.596 RESID 69 (V): N 118.977 118.977 119.990 -1.013 RESID 69 (V): HA 3.221 3.221 3.420 -0.199 RESID 69 (V): CA 67.039 67.039 67.276 -0.237 RESID 69 (V): CB 31.896 31.896 31.588 0.308 RESID 69 (V): H 8.235 8.235 8.343 -0.108 RESID 70 (D): N 116.894 116.894 118.026 -1.132 RESID 70 (D): HA 3.941 3.941 4.280 -0.339 RESID 70 (D): CA 57.576 57.576 56.984 0.592 RESID 70 (D): CB 39.037 39.037 40.780 -1.743 RESID 70 (D): H 8.152 8.152 7.945 0.207 RESID 71 (N): N 110.936 110.936 116.236 -5.300 RESID 71 (N): HA 5.009 5.009 4.346 0.663 RESID 71 (N): CA 55.710 55.710 55.141 0.569 RESID 71 (N): CB 42.091 42.091 38.361 3.730 RESID 71 (N): H 7.562 7.562 7.580 -0.018 RESID 72 (L): N 116.460 116.460 116.858 -0.398 RESID 72 (L): HA 4.686 4.686 4.319 0.367 RESID 72 (L): CA 54.411 54.411 54.936 -0.525 RESID 72 (L): CB 42.477 42.477 42.424 0.053 RESID 72 (L): H 8.406 8.406 7.906 0.500 RESID 73 (N): N 118.618 118.618 118.265 0.353 RESID 73 (N): HA 4.419 4.419 4.584 -0.165 RESID 73 (N): CA 56.716 56.716 54.472 2.244 RESID 73 (N): CB 39.452 39.452 38.796 0.656 RESID 73 (N): H 6.956 6.956 8.003 -1.047 RESID 74 (G): N 116.095 116.095 113.964 2.131 RESID 74 (G): CA 45.912 45.912 45.198 0.714 RESID 74 (G): H 9.379 9.379 8.416 0.963 RESID 75 (F): N 123.354 123.354 122.936 0.418 RESID 75 (F): HA 4.311 4.311 4.653 -0.342 RESID 75 (F): CA 58.979 58.979 55.790 3.189 RESID 75 (F): CB 41.709 41.709 40.983 0.725 RESID 75 (F): H 8.211 8.211 7.621 0.590 RESID 76 (K): N 127.267 127.267 127.790 -0.523 RESID 76 (K): HA 4.598 4.598 4.341 0.257 RESID 76 (K): CA 56.529 56.529 55.757 0.772 RESID 76 (K): CB 33.073 33.073 32.821 0.253 RESID 76 (K): H 7.648 7.648 8.255 -0.607 RESID 77 (I): N 121.576 121.576 126.600 -5.024 RESID 77 (I): HA 4.406 4.406 4.057 0.349 RESID 77 (I): CA 60.214 60.214 60.559 -0.345 RESID 77 (I): CB 40.048 40.048 40.004 0.044 RESID 77 (I): H 8.100 8.100 8.598 -0.498 RESID 78 (G): CA 47.118 47.118 46.051 1.067 RESID 79 (G): CA 45.171 45.171 44.763 0.408 RESID 80 (R): N 119.377 119.377 120.436 -1.059 RESID 80 (R): HA 4.650 4.650 4.734 -0.084 RESID 80 (R): CA 54.849 54.849 54.136 0.713 RESID 80 (R): CB 33.411 33.411 33.751 -0.340 RESID 80 (R): H 7.379 7.379 7.748 -0.369 RESID 81 (A): N 126.782 126.782 125.578 1.204 RESID 81 (A): HA 4.137 4.137 4.713 -0.576 RESID 81 (A): CA 51.454 51.454 51.242 0.212 RESID 81 (A): CB 19.131 19.131 19.544 -0.413 RESID 81 (A): H 8.734 8.734 8.425 0.309 RESID 82 (L): N 125.769 125.769 125.580 0.189 RESID 82 (L): HA 4.390 4.390 4.212 0.178 RESID 82 (L): CA 56.196 56.196 56.103 0.093 RESID 82 (L): CB 43.362 43.362 43.022 0.340 RESID 82 (L): H 8.736 8.736 7.982 0.754 RESID 83 (K): N 123.851 123.851 125.427 -1.576 RESID 83 (K): HA 5.005 5.005 4.613 0.392 RESID 83 (K): CA 54.790 54.790 54.980 -0.190 RESID 83 (K): CB 34.212 34.212 33.391 0.821 RESID 83 (K): H 7.838 7.838 7.982 -0.144 RESID 84 (I): N 125.629 125.629 126.818 -1.189 RESID 84 (I): HA 5.576 5.576 5.017 0.559 RESID 84 (I): CA 58.513 58.513 58.938 -0.425 RESID 84 (I): CB 40.310 40.310 37.660 2.650 RESID 84 (I): H 8.727 8.727 8.430 0.297 RESID 85 (D): N 124.427 124.427 127.652 -3.225 RESID 85 (D): HA 5.094 5.094 4.877 0.217 RESID 85 (D): CA 52.697 52.697 52.522 0.175 RESID 85 (D): CB 45.574 45.574 44.408 1.165 RESID 85 (D): H 8.960 8.960 8.529 0.431 RESID 86 (H): N 121.356 121.356 122.087 -0.731 RESID 86 (H): HA 4.635 4.635 5.068 -0.433 RESID 86 (H): CA 58.158 58.158 56.991 1.167 RESID 86 (H): CB 31.368 31.368 31.224 0.143 RESID 86 (H): H 8.783 8.783 8.679 0.104 RESID 87 (T): N 114.331 114.331 116.987 -2.656 RESID 87 (T): HA 4.691 4.691 4.661 0.030 RESID 87 (T): CA 60.890 60.890 61.037 -0.147 RESID 87 (T): CB 70.215 70.215 70.340 -0.125 RESID 87 (T): H 8.032 8.032 9.102 -1.070 RESID 88 (F): N 118.673 118.673 120.269 -1.596 RESID 88 (F): HA 4.305 4.305 5.255 -0.950 RESID 88 (F): CA 58.926 58.926 55.396 3.530 RESID 88 (F): CB 39.673 39.673 38.000 1.673 RESID 88 (F): H 8.233 8.233 7.851 0.382 RESID 89 (Y): N 124.182 124.182 119.676 4.506 RESID 89 (Y): HA 4.193 4.193 4.212 -0.019 RESID 89 (Y): CA 58.510 58.510 56.872 1.638 RESID 89 (Y): CB 39.993 39.993 38.907 1.086 RESID 89 (Y): H 8.246 8.246 7.581 0.665 RESID 90 (R): N 125.111 125.111 125.401 -0.290 RESID 90 (R): HA 4.219 4.219 4.123 0.096 RESID 90 (R): CA 52.511 52.511 54.163 -1.652 RESID 90 (R): CB 31.298 31.298 29.517 1.781 RESID 90 (R): H 7.223 7.223 8.284 -1.061 RESID 91 (P): HA 4.028 4.028 3.892 0.136 RESID 91 (P): CA 62.759 62.759 62.792 -0.033 RESID 91 (P): CB 32.074 32.074 31.813 0.261 RESID 94 (S): HA 4.466 4.466 4.854 -0.388 RESID 94 (S): CA 58.273 58.273 57.971 0.302 RESID 94 (S): CB 63.656 63.656 64.668 -1.012 RESID 95 (L): HA 4.369 4.369 4.562 -0.193 RESID 95 (L): CA 55.482 55.482 55.953 -0.471 RESID 95 (L): CB 42.350 42.350 43.418 -1.068 RESID 97 (K): HA 4.197 4.197 4.097 0.100 RESID 97 (K): CA 56.923 56.923 59.213 -2.290 RESID 97 (K): CB 32.936 32.936 31.640 1.296 RESID 98 (Y): N 120.486 120.486 120.911 -0.425 RESID 98 (Y): HA 4.477 4.477 4.259 0.218 RESID 98 (Y): CA 58.249 58.249 59.827 -1.578 RESID 98 (Y): CB 38.659 38.659 38.018 0.641 RESID 98 (Y): H 7.979 7.979 8.000 -0.021 RESID 99 (Y): N 120.784 120.784 119.924 0.860 RESID 99 (Y): HA 4.455 4.455 3.770 0.685 RESID 99 (Y): CA 58.281 58.281 62.007 -3.726 RESID 99 (Y): CB 38.902 38.902 38.430 0.472 RESID 99 (Y): H 7.918 7.918 8.465 -0.547 RESID 100 (E): N 122.033 122.033 117.048 4.985 RESID 100 (E): HA 4.171 4.171 3.843 0.328 RESID 100 (E): CA 56.766 56.766 58.583 -1.817 RESID 100 (E): H 8.055 8.055 7.874 0.181 RESID 101 (A): N 124.629 124.629 121.562 3.067 RESID 101 (A): HA 4.283 4.283 4.292 -0.009 RESID 101 (A): CA 52.795 52.795 53.598 -0.803 RESID 101 (A): CB 19.150 19.150 18.628 0.522 RESID 101 (A): H 8.040 8.040 7.410 0.630 RESID 102 (V): N 119.031 119.031 116.816 2.215 RESID 102 (V): HA 4.039 4.039 3.349 0.690 RESID 102 (V): CA 62.675 62.675 64.712 -2.037 RESID 102 (V): CB 32.610 32.610 31.754 0.856 RESID 102 (V): H 7.960 7.960 7.582 0.378 RESID 103 (K): N 124.562 124.562 115.626 8.936 RESID 103 (K): HA 4.258 4.258 4.281 -0.023 RESID 103 (K): CA 56.797 56.797 56.556 0.241 RESID 103 (K): CB 33.012 33.012 34.792 -1.780 RESID 103 (K): H 8.207 8.207 7.352 0.855 RESID 104 (E): N 121.722 121.722 120.633 1.089 RESID 104 (E): HA 4.263 4.263 4.538 -0.275 RESID 104 (E): CA 57.034 57.034 54.778 2.256 RESID 104 (E): CB 30.351 30.351 29.091 1.260 RESID 104 (E): H 8.325 8.325 8.005 0.320 RESID 105 (E): N 121.479 121.479 125.685 -4.206 RESID 105 (E): HA 4.264 4.264 4.093 0.171 RESID 105 (E): CA 56.802 56.802 59.994 -3.192 RESID 105 (E): CB 30.351 30.351 29.867 0.484 RESID 105 (E): H 8.288 8.288 8.974 -0.686 RESID 106 (L): N 122.549 122.549 116.704 5.845 RESID 106 (L): HA 4.316 4.316 4.390 -0.074 RESID 106 (L): CA 55.545 55.545 55.460 0.085 RESID 106 (L): CB 42.538 42.538 42.915 -0.377 RESID 106 (L): H 8.154 8.154 7.725 0.429 RESID 107 (D): N 120.656 120.656 121.365 -0.709 RESID 107 (D): HA 4.587 4.587 4.672 -0.085 RESID 107 (D): CA 54.715 54.715 53.916 0.798 RESID 107 (D): CB 41.125 41.125 40.150 0.975 RESID 107 (D): H 8.273 8.273 8.310 -0.037 RESID 108 (R): N 120.710 120.710 123.962 -3.252 RESID 108 (R): HA 4.272 4.272 4.442 -0.170 RESID 108 (R): CA 56.778 56.778 54.119 2.659 RESID 108 (R): CB 30.835 30.835 30.462 0.373 RESID 108 (R): H 8.041 8.041 7.694 0.347 RESID 109 (D): N 120.647 120.647 120.817 -0.170 RESID 109 (D): CA 54.862 54.862 53.803 1.059 RESID 109 (D): H 8.331 8.331 8.816 -0.485 RESID 110 (I): N 120.220 120.220 121.977 -1.757 RESID 110 (I): HA 4.140 4.140 3.806 0.334 RESID 110 (I): CA 61.760 61.760 63.003 -1.243 RESID 110 (I): CB 38.643 38.643 38.267 0.377 RESID 110 (I): H 7.910 7.910 8.146 -0.236 RESID 111 (V): N 122.698 122.698 113.701 8.997 RESID 111 (V): HA 4.095 4.095 3.882 0.213 RESID 111 (V): CA 62.982 62.982 63.700 -0.718 RESID 111 (V): CB 32.438 32.438 31.140 1.298 RESID 111 (V): H 8.018 8.018 7.842 0.176 RESID 112 (S): HA 4.439 4.439 4.301 0.138 RESID 112 (S): CA 58.581 58.581 60.355 -1.774 RESID 112 (S): CB 63.717 63.717 62.793 0.924 RESID 114 (N): HA 4.690 4.690 4.301 0.389 RESID 114 (N): CA 53.462 53.462 55.102 -1.640 RESID 114 (N): CB 39.073 39.073 37.371 1.702 RESID 115 (N): HA 4.690 4.690 4.473 0.217 RESID 115 (N): CA 53.476 53.476 54.319 -0.843 RESID 115 (N): CB 39.073 39.073 38.662 0.411 RESID 116 (A): N 123.691 123.691 122.713 0.978 RESID 116 (A): HA 4.355 4.355 4.394 -0.039 RESID 116 (A): CA 52.748 52.748 51.645 1.103 RESID 116 (A): CB 19.559 19.559 21.083 -1.524 RESID 116 (A): H 8.144 8.144 8.105 0.039 RESID 117 (E): N 120.174 120.174 120.305 -0.131 RESID 117 (E): HA 4.284 4.284 4.685 -0.401 RESID 117 (E): CA 56.731 56.731 55.963 0.768 RESID 117 (E): CB 29.944 29.944 31.834 -1.890 RESID 117 (E): H 8.234 8.234 8.614 -0.380 N HA C CA CB H RESID 3 (M): -1.765 0.068 ----- -0.292 0.097 -0.040 RESID 4 (G): 3.475 ----- ----- 0.993 ----- 0.362 RESID 5 (N): 5.743 0.096 ----- -0.793 0.578 -0.694 RESID 7 (Y): -3.625 -0.103 ----- -0.187 -1.333 -0.133 RESID 8 (K): -0.907 0.045 ----- 0.049 0.580 -0.429 RESID 9 (D): -2.270 -0.333 ----- 0.662 0.439 -0.410 RESID 10 (N): 1.644 0.043 ----- 0.836 -0.087 -0.037 RESID 11 (A): -0.377 -0.041 ----- 0.703 ----- 0.269 RESID 12 (Y): -2.002 -0.191 ----- 1.207 -1.030 -0.683 RESID 13 (I): -9.362 0.476 ----- -0.652 1.914 0.434 RESID 14 (Y): -7.044 0.052 ----- -1.249 1.279 -0.132 RESID 15 (I): -1.109 -0.204 ----- -0.468 1.292 1.056 RESID 16 (G): 0.463 ----- ----- 0.065 ----- 1.328 RESID 17 (N): 0.391 0.055 ----- -0.909 1.336 -0.298 RESID 18 (L): -0.257 -0.589 ----- 0.177 -0.436 0.311 RESID 19 (N): 3.446 -0.316 ----- 2.162 -1.266 0.081 RESID 20 (R): 1.429 -0.167 ----- 0.469 0.318 0.192 RESID 21 (E): -0.869 0.174 ----- -0.332 ----- 0.982 RESID 22 (L): -0.399 -0.014 ----- 1.194 -0.165 -0.233 RESID 23 (T): -0.332 -0.150 ----- 0.248 2.101 1.374 RESID 24 (E): -0.673 -0.506 ----- 1.909 ----- 1.462 RESID 25 (G): -1.512 ----- ----- 0.163 ----- -0.228 RESID 26 (D): -0.144 0.059 ----- 0.873 0.694 -0.162 RESID 27 (I): -1.866 -0.199 ----- 0.051 -0.227 -0.074 RESID 28 (L): -1.120 -0.106 ----- 0.373 0.893 0.391 RESID 29 (T): 3.849 0.126 ----- -0.150 0.431 0.250 RESID 30 (V): -3.192 0.111 ----- -0.361 0.836 -0.209 RESID 31 (F): -1.457 -0.827 ----- 2.527 -2.159 0.496 RESID 32 (S): 1.596 1.311 ----- -1.144 1.086 -0.559 RESID 33 (E): 1.927 -1.720 ----- 1.611 ----- -1.086 RESID 34 (Y): -11.096 0.370 ----- 1.135 1.083 -1.145 RESID 35 (G): -4.052 ----- ----- 0.212 ----- -0.191 RESID 36 (V): -2.102 0.389 ----- -1.549 0.809 0.880 RESID 37 (P): ----- -0.143 ----- -1.250 -0.835 ----- RESID 38 (V): 1.242 0.201 ----- -1.966 0.399 0.886 RESID 39 (D): -1.205 0.102 ----- 0.743 -0.460 -0.507 RESID 40 (V): 1.420 0.295 ----- 0.255 1.267 -0.419 RESID 41 (I): -1.199 0.008 ----- -0.499 2.327 0.697 RESID 42 (L): 1.477 -0.032 ----- -0.165 0.977 0.320 RESID 43 (S): 0.868 -0.370 ----- 0.668 -0.706 0.133 RESID 44 (R): 2.177 0.465 ----- -1.388 1.062 -0.252 RESID 45 (D): -3.961 -0.507 ----- 0.872 1.314 0.070 RESID 46 (E): 3.898 0.015 ----- 0.104 0.665 0.328 RESID 47 (N): -1.772 0.261 ----- -0.016 1.599 0.566 RESID 48 (T): 0.776 -0.034 ----- -0.204 0.500 0.922 RESID 49 (G): -1.252 ----- ----- 0.243 ----- -0.275 RESID 50 (E): 1.097 -0.679 ----- 1.995 -1.850 -0.160 RESID 51 (S): 4.464 -0.501 ----- 1.089 -1.050 0.730 RESID 52 (Q): 0.531 0.260 ----- -1.889 0.598 -0.029 RESID 53 (G): -0.290 ----- ----- 1.869 ----- 0.099 RESID 54 (F): -3.383 -0.020 ----- 1.605 0.288 -0.659 RESID 55 (A): 0.613 0.783 ----- -1.692 2.887 1.516 RESID 56 (Y): -2.747 0.565 ----- -0.962 1.315 0.134 RESID 57 (L): 0.865 0.344 ----- 0.400 ----- 0.016 RESID 58 (K): 1.095 -0.048 ----- -0.563 1.159 -0.019 RESID 59 (Y): 0.389 0.438 ----- 1.294 ----- 0.287 RESID 60 (E): 0.320 -0.012 ----- 0.930 1.421 1.610 RESID 61 (D): -0.476 0.020 ----- -1.260 1.500 -0.020 RESID 62 (Q): 0.610 0.180 ----- 0.179 -0.556 0.099 RESID 63 (R): 1.839 -0.499 ----- 0.884 ----- -0.242 RESID 64 (S): -0.112 -0.566 ----- 1.605 ----- -0.295 RESID 65 (T): -5.720 -0.358 ----- 0.212 -0.139 -0.095 RESID 66 (I): 0.800 -0.152 ----- -0.743 1.134 -0.949 RESID 67 (L): -6.462 -0.219 ----- -0.272 0.409 -0.384 RESID 68 (A): -0.593 -0.072 ----- 0.963 1.165 0.596 RESID 69 (V): -1.013 -0.199 ----- -0.237 0.308 -0.108 RESID 70 (D): -1.132 -0.339 ----- 0.592 -1.743 0.207 RESID 71 (N): -5.300 0.663 ----- 0.569 3.730 -0.018 RESID 72 (L): -0.398 0.367 ----- -0.525 0.053 0.500 RESID 73 (N): 0.353 -0.165 ----- 2.244 0.656 -1.047 RESID 74 (G): 2.131 ----- ----- 0.714 ----- 0.963 RESID 75 (F): 0.418 -0.342 ----- 3.189 0.725 0.590 RESID 76 (K): -0.523 0.257 ----- 0.772 0.253 -0.607 RESID 77 (I): -5.024 0.349 ----- -0.345 0.044 -0.498 RESID 78 (G): ----- ----- ----- 1.067 ----- ----- RESID 79 (G): ----- ----- ----- 0.408 ----- ----- RESID 80 (R): -1.059 -0.084 ----- 0.713 -0.340 -0.369 RESID 81 (A): 1.204 -0.576 ----- 0.212 -0.413 0.309 RESID 82 (L): 0.189 0.178 ----- 0.093 0.340 0.754 RESID 83 (K): -1.576 0.392 ----- -0.190 0.821 -0.144 RESID 84 (I): -1.189 0.559 ----- -0.425 2.650 0.297 RESID 85 (D): -3.225 0.217 ----- 0.175 1.165 0.431 RESID 86 (H): -0.731 -0.433 ----- 1.167 0.143 0.104 RESID 87 (T): -2.656 0.030 ----- -0.147 -0.125 -1.070 RESID 88 (F): -1.596 -0.950 ----- 3.530 1.673 0.382 RESID 89 (Y): 4.506 -0.019 ----- 1.638 1.086 0.665 RESID 90 (R): -0.290 0.096 ----- -1.652 1.781 -1.061 RESID 91 (P): ----- 0.136 ----- -0.033 0.261 ----- RESID 94 (S): ----- -0.388 ----- 0.302 -1.012 ----- RESID 95 (L): ----- -0.193 ----- -0.471 -1.068 ----- RESID 97 (K): ----- 0.100 ----- -2.290 1.296 ----- RESID 98 (Y): -0.425 0.218 ----- -1.578 0.641 -0.021 RESID 99 (Y): 0.860 0.685 ----- -3.726 0.472 -0.547 RESID 100 (E): 4.985 0.328 ----- -1.817 ----- 0.181 RESID 101 (A): 3.067 -0.009 ----- -0.803 0.522 0.630 RESID 102 (V): 2.215 0.690 ----- -2.037 0.856 0.378 RESID 103 (K): 8.936 -0.023 ----- 0.241 -1.780 0.855 RESID 104 (E): 1.089 -0.275 ----- 2.256 1.260 0.320 RESID 105 (E): -4.206 0.171 ----- -3.192 0.484 -0.686 RESID 106 (L): 5.845 -0.074 ----- 0.085 -0.377 0.429 RESID 107 (D): -0.709 -0.085 ----- 0.798 0.975 -0.037 RESID 108 (R): -3.252 -0.170 ----- 2.659 0.373 0.347 RESID 109 (D): -0.170 ----- ----- 1.059 ----- -0.485 RESID 110 (I): -1.757 0.334 ----- -1.243 0.377 -0.236 RESID 111 (V): 8.997 0.213 ----- -0.718 1.298 0.176 RESID 112 (S): ----- 0.138 ----- -1.774 0.924 ----- RESID 114 (N): ----- 0.389 ----- -1.640 1.702 ----- RESID 115 (N): ----- 0.217 ----- -0.843 0.411 ----- RESID 116 (A): 0.978 -0.039 ----- 1.103 -1.524 0.039 RESID 117 (E): -0.131 -0.401 ----- 0.768 -1.890 -0.380 DATA CS_STAT_INFO N RMS: 3.103 ppm Count: 100 Average Difference: 0.288 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 117 Average Difference: -0.022 +/- 0.415 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: 1.254 ppm Count: 111 Average Difference: -0.123 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.173 ppm Count: 92 Average Difference: -0.455 +/- 1.088 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 100 Average Difference: -0.091 +/- 0.588 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.084 0.251 RESID 2 (A): CA 53.634 53.634 52.421 1.213 RESID 2 (A): CB 19.441 19.441 18.833 0.608 RESID 3 (M): N 120.791 120.791 117.871 2.920 RESID 3 (M): HA 4.499 4.499 4.099 0.400 RESID 3 (M): CA 55.772 55.772 56.084 -0.312 RESID 3 (M): CB 32.968 32.968 31.971 0.997 RESID 3 (M): H 8.636 8.636 8.328 0.308 RESID 4 (G): N 109.879 109.879 107.575 2.304 RESID 4 (G): CA 45.531 45.531 46.505 -0.974 RESID 4 (G): H 8.391 8.391 8.218 0.173 RESID 5 (N): N 124.309 124.309 122.157 2.152 RESID 5 (N): HA 4.661 4.661 4.893 -0.232 RESID 5 (N): CA 53.419 53.419 52.674 0.745 RESID 5 (N): CB 39.059 39.059 38.520 0.539 RESID 5 (N): H 7.954 7.954 8.373 -0.419 RESID 7 (Y): N 120.088 120.088 120.360 -0.272 RESID 7 (Y): HA 4.463 4.463 4.640 -0.177 RESID 7 (Y): CA 58.098 58.098 57.209 0.889 RESID 7 (Y): CB 38.252 38.252 39.284 -1.032 RESID 7 (Y): H 8.013 8.013 8.397 -0.384 RESID 8 (K): N 121.766 121.766 123.525 -1.759 RESID 8 (K): HA 4.174 4.174 4.236 -0.062 RESID 8 (K): CA 56.835 56.835 57.499 -0.664 RESID 8 (K): CB 32.997 32.997 31.317 1.680 RESID 8 (K): H 7.845 7.845 8.412 -0.567 RESID 9 (D): N 119.739 119.739 120.696 -0.957 RESID 9 (D): HA 4.477 4.477 4.779 -0.302 RESID 9 (D): CA 54.660 54.660 53.310 1.350 RESID 9 (D): CB 41.100 41.100 41.354 -0.254 RESID 9 (D): H 8.043 8.043 8.321 -0.278 RESID 10 (N): N 119.260 119.260 119.812 -0.552 RESID 10 (N): HA 4.875 4.875 4.961 -0.086 RESID 10 (N): CA 53.255 53.255 53.173 0.082 RESID 10 (N): CB 39.105 39.105 38.655 0.450 RESID 10 (N): H 8.174 8.174 8.056 0.118 RESID 11 (A): N 122.869 122.869 127.597 -4.728 RESID 11 (A): HA 4.544 4.544 4.646 -0.102 RESID 11 (A): CA 52.866 52.866 51.052 1.814 RESID 11 (A): H 8.299 8.299 7.944 0.355 RESID 12 (Y): N 117.351 117.351 120.168 -2.817 RESID 12 (Y): HA 5.220 5.220 5.323 -0.103 RESID 12 (Y): CA 57.621 57.621 56.409 1.212 RESID 12 (Y): CB 41.631 41.631 41.250 0.381 RESID 12 (Y): H 8.340 8.340 8.518 -0.178 RESID 13 (I): N 112.184 112.184 117.151 -4.967 RESID 13 (I): HA 5.052 5.052 4.792 0.260 RESID 13 (I): CA 59.995 59.995 59.415 0.580 RESID 13 (I): CB 40.418 40.418 41.699 -1.281 RESID 13 (I): H 9.216 9.216 8.560 0.656 RESID 14 (Y): N 123.504 123.504 123.954 -0.450 RESID 14 (Y): HA 4.690 4.690 4.917 -0.227 RESID 14 (Y): CA 56.688 56.688 56.895 -0.207 RESID 14 (Y): CB 40.564 40.564 40.479 0.085 RESID 14 (Y): H 9.086 9.086 9.365 -0.279 RESID 15 (I): N 127.611 127.611 128.557 -0.946 RESID 15 (I): HA 4.288 4.288 4.562 -0.274 RESID 15 (I): CA 59.654 59.654 59.926 -0.272 RESID 15 (I): CB 40.260 40.260 38.575 1.685 RESID 15 (I): H 8.448 8.448 7.353 1.095 RESID 16 (G): N 112.660 112.660 111.559 1.101 RESID 16 (G): CA 43.240 43.240 42.800 0.440 RESID 16 (G): H 9.438 9.438 7.934 1.504 RESID 17 (N): N 114.980 114.980 116.340 -1.360 RESID 17 (N): HA 4.439 4.439 4.397 0.042 RESID 17 (N): CA 53.251 53.251 54.041 -0.790 RESID 17 (N): CB 38.259 38.259 37.856 0.403 RESID 17 (N): H 8.497 8.497 8.792 -0.295 RESID 18 (L): N 115.182 115.182 114.688 0.494 RESID 18 (L): HA 4.068 4.068 4.720 -0.652 RESID 18 (L): CA 54.073 54.073 53.760 0.313 RESID 18 (L): CB 42.912 42.912 43.470 -0.558 RESID 18 (L): H 7.859 7.859 7.762 0.097 RESID 19 (N): N 122.392 122.392 118.587 3.805 RESID 19 (N): HA 4.464 4.464 4.835 -0.371 RESID 19 (N): CA 54.087 54.087 52.251 1.836 RESID 19 (N): CB 38.703 38.703 39.297 -0.594 RESID 19 (N): H 8.727 8.727 8.437 0.290 RESID 20 (R): N 126.283 126.283 124.938 1.345 RESID 20 (R): HA 3.937 3.937 3.992 -0.055 RESID 20 (R): CA 58.719 58.719 58.694 0.025 RESID 20 (R): CB 29.719 29.719 29.826 -0.107 RESID 20 (R): H 8.940 8.940 8.721 0.219 RESID 21 (E): N 117.166 117.166 117.685 -0.519 RESID 21 (E): HA 4.321 4.321 4.138 0.183 RESID 21 (E): CA 56.778 56.778 57.426 -0.648 RESID 21 (E): H 8.867 8.867 8.136 0.731 RESID 22 (L): N 119.643 119.643 120.088 -0.445 RESID 22 (L): HA 4.540 4.540 4.465 0.075 RESID 22 (L): CA 55.505 55.505 55.141 0.364 RESID 22 (L): CB 42.251 42.251 41.729 0.522 RESID 22 (L): H 7.324 7.324 7.553 -0.229 RESID 23 (T): N 114.564 114.564 115.661 -1.097 RESID 23 (T): HA 4.483 4.483 4.642 -0.159 RESID 23 (T): CA 60.155 60.155 59.800 0.355 RESID 23 (T): CB 73.000 73.000 71.343 1.657 RESID 23 (T): H 9.483 9.483 8.325 1.158 RESID 24 (E): N 120.458 120.458 120.104 0.354 RESID 24 (E): HA 3.604 3.604 3.983 -0.379 RESID 24 (E): CA 62.158 62.158 60.042 2.116 RESID 24 (E): H 10.410 10.410 8.942 1.468 RESID 25 (G): N 105.261 105.261 107.219 -1.958 RESID 25 (G): CA 47.219 47.219 46.858 0.361 RESID 25 (G): H 8.402 8.402 8.015 0.387 RESID 26 (D): N 122.820 122.820 123.334 -0.514 RESID 26 (D): HA 4.515 4.515 4.432 0.083 RESID 26 (D): CA 58.005 58.005 57.194 0.811 RESID 26 (D): CB 41.261 41.261 40.462 0.799 RESID 26 (D): H 7.539 7.539 7.502 0.037 RESID 27 (I): N 118.686 118.686 120.553 -1.867 RESID 27 (I): HA 3.609 3.609 3.795 -0.186 RESID 27 (I): CA 65.348 65.348 65.410 -0.062 RESID 27 (I): CB 37.789 37.789 38.045 -0.256 RESID 27 (I): H 7.832 7.832 8.108 -0.276 RESID 28 (L): N 119.737 119.737 120.394 -0.657 RESID 28 (L): HA 3.790 3.790 3.947 -0.157 RESID 28 (L): CA 59.040 59.040 58.503 0.537 RESID 28 (L): CB 42.520 42.520 41.755 0.765 RESID 28 (L): H 8.731 8.731 8.114 0.617 RESID 29 (T): N 119.509 119.509 115.258 4.251 RESID 29 (T): HA 4.045 4.045 3.958 0.087 RESID 29 (T): CA 67.196 67.196 67.110 0.086 RESID 29 (T): CB 69.194 69.194 68.566 0.628 RESID 29 (T): H 8.251 8.251 8.252 -0.001 RESID 30 (V): N 117.974 117.974 120.855 -2.881 RESID 30 (V): HA 3.869 3.869 3.697 0.172 RESID 30 (V): CA 65.727 65.727 65.981 -0.254 RESID 30 (V): CB 32.912 32.912 31.444 1.468 RESID 30 (V): H 7.627 7.627 8.042 -0.415 RESID 31 (F): N 113.937 113.937 115.855 -1.918 RESID 31 (F): HA 3.908 3.908 4.584 -0.676 RESID 31 (F): CA 62.044 62.044 59.752 2.292 RESID 31 (F): CB 37.217 37.217 39.303 -2.086 RESID 31 (F): H 8.903 8.903 8.126 0.777 RESID 32 (S): N 118.854 118.854 117.734 1.120 RESID 32 (S): HA 5.405 5.405 4.044 1.361 RESID 32 (S): CA 61.282 61.282 62.156 -0.874 RESID 32 (S): CB 64.055 64.055 62.677 1.378 RESID 32 (S): H 8.024 8.024 8.675 -0.651 RESID 33 (E): N 121.203 121.203 119.282 1.921 RESID 33 (E): HA 2.246 2.246 4.064 -1.818 RESID 33 (E): CA 59.596 59.596 58.075 1.522 RESID 33 (E): H 6.935 6.935 8.007 -1.072 RESID 34 (Y): N 108.039 108.039 120.122 -12.083 RESID 34 (Y): HA 4.953 4.953 4.676 0.277 RESID 34 (Y): CA 57.226 57.226 57.368 -0.142 RESID 34 (Y): CB 38.821 38.821 38.157 0.664 RESID 34 (Y): H 6.254 6.254 7.813 -1.559 RESID 35 (G): N 103.601 103.601 107.428 -3.827 RESID 35 (G): CA 44.594 44.594 44.809 -0.215 RESID 35 (G): H 7.247 7.247 7.605 -0.358 RESID 36 (V): N 120.482 120.482 121.952 -1.470 RESID 36 (V): HA 4.537 4.537 4.032 0.505 RESID 36 (V): CA 59.942 59.942 60.378 -0.436 RESID 36 (V): CB 33.989 33.989 33.198 0.791 RESID 36 (V): H 8.549 8.549 7.522 1.027 RESID 37 (P): HA 4.543 4.543 4.620 -0.077 RESID 37 (P): CA 62.043 62.043 62.295 -0.252 RESID 37 (P): CB 31.531 31.531 32.480 -0.949 RESID 38 (V): N 118.566 118.566 113.255 5.311 RESID 38 (V): HA 4.439 4.439 4.151 0.288 RESID 38 (V): CA 61.064 61.064 62.006 -0.942 RESID 38 (V): CB 32.842 32.842 32.339 0.503 RESID 38 (V): H 9.099 9.099 7.843 1.256 RESID 39 (D): N 118.912 118.912 119.293 -0.381 RESID 39 (D): HA 4.920 4.920 4.764 0.156 RESID 39 (D): CA 54.860 54.860 54.368 0.492 RESID 39 (D): CB 44.441 44.441 44.601 -0.160 RESID 39 (D): H 7.300 7.300 7.705 -0.405 RESID 40 (V): N 123.365 123.365 119.225 4.140 RESID 40 (V): HA 4.759 4.759 4.885 -0.126 RESID 40 (V): CA 61.259 61.259 60.685 0.574 RESID 40 (V): CB 34.464 34.464 34.590 -0.126 RESID 40 (V): H 8.052 8.052 8.387 -0.335 RESID 41 (I): N 127.951 127.951 127.533 0.418 RESID 41 (I): HA 4.361 4.361 4.300 0.061 RESID 41 (I): CA 60.204 60.204 61.024 -0.820 RESID 41 (I): CB 41.220 41.220 38.803 2.417 RESID 41 (I): H 9.031 9.031 9.075 -0.044 RESID 42 (L): N 130.034 130.034 130.282 -0.248 RESID 42 (L): HA 4.415 4.415 4.510 -0.095 RESID 42 (L): CA 53.832 53.832 53.605 0.227 RESID 42 (L): CB 44.353 44.353 43.197 1.156 RESID 42 (L): H 8.935 8.935 8.484 0.451 RESID 43 (S): N 121.977 121.977 119.187 2.790 RESID 43 (S): HA 4.092 4.092 4.430 -0.338 RESID 43 (S): CA 59.298 59.298 58.334 0.964 RESID 43 (S): CB 62.879 62.879 64.153 -1.274 RESID 43 (S): H 8.088 8.088 8.410 -0.322 RESID 44 (R): N 125.852 125.852 125.261 0.591 RESID 44 (R): HA 4.906 4.906 4.457 0.449 RESID 44 (R): CA 54.363 54.363 54.815 -0.452 RESID 44 (R): CB 34.095 34.095 32.678 1.417 RESID 44 (R): H 8.081 8.081 8.420 -0.339 RESID 45 (D): N 123.150 123.150 123.344 -0.194 RESID 45 (D): HA 4.425 4.425 4.695 -0.270 RESID 45 (D): CA 54.728 54.728 53.029 1.699 RESID 45 (D): CB 43.318 43.318 43.128 0.190 RESID 45 (D): H 8.594 8.594 8.264 0.330 RESID 46 (E): N 127.786 127.786 123.875 3.911 RESID 46 (E): HA 4.048 4.048 4.134 -0.086 RESID 46 (E): CA 59.018 59.018 59.288 -0.270 RESID 46 (E): CB 29.870 29.870 29.753 0.117 RESID 46 (E): H 9.250 9.250 8.907 0.343 RESID 47 (N): N 116.105 116.105 116.996 -0.891 RESID 47 (N): HA 4.825 4.825 4.517 0.308 RESID 47 (N): CA 55.321 55.321 55.596 -0.275 RESID 47 (N): CB 39.927 39.927 38.505 1.422 RESID 47 (N): H 8.857 8.857 8.262 0.595 RESID 48 (T): N 108.395 108.395 107.398 0.997 RESID 48 (T): HA 4.461 4.461 4.529 -0.068 RESID 48 (T): CA 61.883 61.883 62.261 -0.379 RESID 48 (T): CB 71.194 71.194 70.607 0.587 RESID 48 (T): H 8.539 8.539 7.640 0.899 RESID 49 (G): N 110.910 110.910 111.935 -1.025 RESID 49 (G): CA 45.706 45.706 45.080 0.626 RESID 49 (G): H 8.293 8.293 8.669 -0.376 RESID 50 (E): N 120.328 120.328 117.232 3.096 RESID 50 (E): HA 4.162 4.162 4.659 -0.497 RESID 50 (E): CA 56.540 56.540 54.242 2.298 RESID 50 (E): CB 30.948 30.948 31.762 -0.814 RESID 50 (E): H 7.854 7.854 8.066 -0.212 RESID 51 (S): N 117.235 117.235 114.968 2.267 RESID 51 (S): HA 4.391 4.391 4.524 -0.134 RESID 51 (S): CA 58.361 58.361 58.541 -0.180 RESID 51 (S): CB 64.438 64.438 63.334 1.104 RESID 51 (S): H 8.950 8.950 8.525 0.425 RESID 52 (Q): N 122.996 122.996 123.099 -0.103 RESID 52 (Q): HA 4.516 4.516 4.311 0.205 RESID 52 (Q): CA 55.406 55.406 56.758 -1.352 RESID 52 (Q): CB 29.624 29.624 29.310 0.314 RESID 52 (Q): H 8.929 8.929 8.693 0.236 RESID 53 (G): N 106.139 106.139 106.398 -0.259 RESID 53 (G): CA 46.434 46.434 44.816 1.619 RESID 53 (G): H 8.876 8.876 8.332 0.544 RESID 54 (F): N 112.294 112.294 114.441 -2.147 RESID 54 (F): HA 5.436 5.436 5.477 -0.041 RESID 54 (F): CA 55.464 55.464 54.847 0.617 RESID 54 (F): CB 41.207 41.207 41.094 0.113 RESID 54 (F): H 6.938 6.938 7.167 -0.229 RESID 55 (A): N 121.935 121.935 121.142 0.793 RESID 55 (A): HA 5.051 5.051 4.587 0.464 RESID 55 (A): CA 49.517 49.517 51.461 -1.944 RESID 55 (A): CB 24.966 24.966 22.162 2.804 RESID 55 (A): H 9.098 9.098 7.898 1.200 RESID 56 (Y): N 114.799 114.799 117.348 -2.549 RESID 56 (Y): HA 5.652 5.652 4.989 0.663 RESID 56 (Y): CA 56.128 56.128 56.793 -0.665 RESID 56 (Y): CB 42.405 42.405 40.936 1.469 RESID 56 (Y): H 8.572 8.572 8.060 0.512 RESID 57 (L): N 123.129 123.129 122.255 0.874 RESID 57 (L): HA 5.100 5.100 5.154 -0.054 RESID 57 (L): CA 54.552 54.552 53.649 0.903 RESID 57 (L): H 8.600 8.600 8.866 -0.266 RESID 58 (K): N 126.556 126.556 121.454 5.102 RESID 58 (K): HA 4.553 4.553 4.266 0.287 RESID 58 (K): CA 54.518 54.518 55.518 -1.000 RESID 58 (K): CB 36.254 36.254 31.925 4.329 RESID 58 (K): H 8.389 8.389 8.441 -0.052 RESID 59 (Y): N 126.761 126.761 125.610 1.151 RESID 59 (Y): HA 5.061 5.061 4.450 0.611 RESID 59 (Y): CA 58.271 58.271 58.158 0.113 RESID 59 (Y): H 9.035 9.035 8.757 0.278 RESID 60 (E): N 120.097 120.097 122.319 -2.222 RESID 60 (E): HA 3.890 3.890 4.111 -0.221 RESID 60 (E): CA 59.244 59.244 58.874 0.370 RESID 60 (E): CB 31.145 31.145 30.169 0.976 RESID 60 (E): H 8.796 8.796 8.650 0.146 RESID 61 (D): N 117.697 117.697 118.400 -0.703 RESID 61 (D): HA 4.842 4.842 4.811 0.031 RESID 61 (D): CA 51.550 51.550 53.047 -1.497 RESID 61 (D): CB 43.258 43.258 41.866 1.392 RESID 61 (D): H 8.006 8.006 8.198 -0.192 RESID 62 (Q): N 126.321 126.321 123.711 2.610 RESID 62 (Q): HA 4.223 4.223 4.000 0.223 RESID 62 (Q): CA 58.637 58.637 59.531 -0.893 RESID 62 (Q): CB 27.994 27.994 29.040 -1.046 RESID 62 (Q): H 9.053 9.053 8.794 0.259 RESID 63 (R): N 121.086 121.086 117.497 3.589 RESID 63 (R): HA 3.654 3.654 4.123 -0.469 RESID 63 (R): CA 58.971 58.971 58.559 0.413 RESID 63 (R): H 8.960 8.960 8.571 0.389 RESID 64 (S): N 114.891 114.891 114.305 0.586 RESID 64 (S): HA 3.704 3.704 4.383 -0.679 RESID 64 (S): CA 63.589 63.589 61.642 1.946 RESID 64 (S): H 8.143 8.143 7.901 0.242 RESID 65 (T): N 111.019 111.019 115.190 -4.171 RESID 65 (T): HA 3.765 3.765 4.070 -0.305 RESID 65 (T): CA 66.198 66.198 65.592 0.606 RESID 65 (T): CB 68.461 68.461 68.413 0.048 RESID 65 (T): H 7.633 7.633 7.781 -0.148 RESID 66 (I): N 123.242 123.242 121.831 1.411 RESID 66 (I): HA 3.673 3.673 3.874 -0.201 RESID 66 (I): CA 64.506 64.506 64.904 -0.398 RESID 66 (I): CB 38.668 38.668 37.773 0.895 RESID 66 (I): H 6.648 6.648 7.554 -0.906 RESID 67 (L): N 113.375 113.375 120.055 -6.680 RESID 67 (L): HA 3.627 3.627 4.016 -0.389 RESID 67 (L): CA 57.678 57.678 57.586 0.092 RESID 67 (L): CB 41.866 41.866 41.677 0.189 RESID 67 (L): H 6.899 6.899 7.565 -0.666 RESID 68 (A): N 120.327 120.327 121.245 -0.918 RESID 68 (A): HA 3.406 3.406 3.291 0.115 RESID 68 (A): CA 55.643 55.643 55.090 0.553 RESID 68 (A): CB 19.395 19.395 18.477 0.918 RESID 68 (A): H 8.201 8.201 7.850 0.351 RESID 69 (V): N 118.977 118.977 114.358 4.619 RESID 69 (V): HA 3.221 3.221 3.767 -0.546 RESID 69 (V): CA 67.039 67.039 66.155 0.884 RESID 69 (V): CB 31.896 31.896 31.216 0.680 RESID 69 (V): H 8.235 8.235 7.886 0.349 RESID 70 (D): N 116.894 116.894 120.861 -3.967 RESID 70 (D): HA 3.941 3.941 4.403 -0.462 RESID 70 (D): CA 57.576 57.576 57.110 0.466 RESID 70 (D): CB 39.037 39.037 40.295 -1.258 RESID 70 (D): H 8.152 8.152 8.391 -0.239 RESID 71 (N): N 110.936 110.936 116.126 -5.190 RESID 71 (N): HA 5.009 5.009 4.694 0.315 RESID 71 (N): CA 55.710 55.710 54.503 1.207 RESID 71 (N): CB 42.091 42.091 39.975 2.116 RESID 71 (N): H 7.562 7.562 7.389 0.173 RESID 72 (L): N 116.460 116.460 119.335 -2.875 RESID 72 (L): HA 4.686 4.686 4.243 0.443 RESID 72 (L): CA 54.411 54.411 55.711 -1.300 RESID 72 (L): CB 42.477 42.477 42.298 0.179 RESID 72 (L): H 8.406 8.406 8.093 0.313 RESID 73 (N): N 118.618 118.618 117.910 0.708 RESID 73 (N): HA 4.419 4.419 4.573 -0.154 RESID 73 (N): CA 56.716 56.716 54.601 2.115 RESID 73 (N): CB 39.452 39.452 38.583 0.869 RESID 73 (N): H 6.956 6.956 7.616 -0.660 RESID 74 (G): N 116.095 116.095 113.391 2.704 RESID 74 (G): CA 45.912 45.912 45.254 0.658 RESID 74 (G): H 9.379 9.379 8.757 0.622 RESID 75 (F): N 123.354 123.354 122.377 0.977 RESID 75 (F): HA 4.311 4.311 4.659 -0.348 RESID 75 (F): CA 58.979 58.979 56.421 2.558 RESID 75 (F): CB 41.709 41.709 40.714 0.995 RESID 75 (F): H 8.211 8.211 7.764 0.447 RESID 76 (K): N 127.267 127.267 128.513 -1.246 RESID 76 (K): HA 4.598 4.598 4.084 0.514 RESID 76 (K): CA 56.529 56.529 56.299 0.230 RESID 76 (K): CB 33.073 33.073 32.370 0.703 RESID 76 (K): H 7.648 7.648 8.166 -0.518 RESID 77 (I): N 121.576 121.576 126.674 -5.098 RESID 77 (I): HA 4.406 4.406 4.353 0.053 RESID 77 (I): CA 60.214 60.214 60.752 -0.538 RESID 77 (I): CB 40.048 40.048 40.696 -0.648 RESID 77 (I): H 8.100 8.100 8.940 -0.840 RESID 78 (G): CA 47.118 47.118 45.438 1.680 RESID 79 (G): CA 45.171 45.171 44.817 0.354 RESID 80 (R): N 119.377 119.377 120.453 -1.076 RESID 80 (R): HA 4.650 4.650 4.606 0.044 RESID 80 (R): CA 54.849 54.849 54.827 0.022 RESID 80 (R): CB 33.411 33.411 34.018 -0.607 RESID 80 (R): H 7.379 7.379 7.711 -0.332 RESID 81 (A): N 126.782 126.782 126.085 0.697 RESID 81 (A): HA 4.137 4.137 4.461 -0.324 RESID 81 (A): CA 51.454 51.454 51.229 0.225 RESID 81 (A): CB 19.131 19.131 19.579 -0.448 RESID 81 (A): H 8.734 8.734 8.429 0.305 RESID 82 (L): N 125.769 125.769 121.256 4.513 RESID 82 (L): HA 4.390 4.390 4.775 -0.385 RESID 82 (L): CA 56.196 56.196 54.091 2.105 RESID 82 (L): CB 43.362 43.362 42.529 0.833 RESID 82 (L): H 8.736 8.736 8.199 0.537 RESID 83 (K): N 123.851 123.851 122.542 1.309 RESID 83 (K): HA 5.005 5.005 4.690 0.315 RESID 83 (K): CA 54.790 54.790 55.066 -0.276 RESID 83 (K): CB 34.212 34.212 34.410 -0.198 RESID 83 (K): H 7.838 7.838 8.405 -0.567 RESID 84 (I): N 125.629 125.629 126.531 -0.902 RESID 84 (I): HA 5.576 5.576 5.206 0.370 RESID 84 (I): CA 58.513 58.513 58.936 -0.423 RESID 84 (I): CB 40.310 40.310 38.194 2.116 RESID 84 (I): H 8.727 8.727 8.576 0.151 RESID 85 (D): N 124.427 124.427 127.590 -3.163 RESID 85 (D): HA 5.094 5.094 4.993 0.101 RESID 85 (D): CA 52.697 52.697 52.981 -0.284 RESID 85 (D): CB 45.574 45.574 44.272 1.302 RESID 85 (D): H 8.960 8.960 8.625 0.335 RESID 86 (H): N 121.356 121.356 122.905 -1.549 RESID 86 (H): HA 4.635 4.635 4.611 0.024 RESID 86 (H): CA 58.158 58.158 56.949 1.209 RESID 86 (H): CB 31.368 31.368 30.931 0.437 RESID 86 (H): H 8.783 8.783 8.697 0.086 RESID 87 (T): N 114.331 114.331 118.612 -4.281 RESID 87 (T): HA 4.691 4.691 4.620 0.071 RESID 87 (T): CA 60.890 60.890 59.748 1.142 RESID 87 (T): CB 70.215 70.215 70.425 -0.210 RESID 87 (T): H 8.032 8.032 8.194 -0.162 RESID 88 (F): N 118.673 118.673 124.743 -6.070 RESID 88 (F): HA 4.305 4.305 4.555 -0.250 RESID 88 (F): CA 58.926 58.926 56.761 2.165 RESID 88 (F): CB 39.673 39.673 37.958 1.715 RESID 88 (F): H 8.233 8.233 8.448 -0.215 RESID 89 (Y): N 124.182 124.182 122.534 1.648 RESID 89 (Y): HA 4.193 4.193 3.712 0.481 RESID 89 (Y): CA 58.510 58.510 58.938 -0.428 RESID 89 (Y): CB 39.993 39.993 38.272 1.721 RESID 89 (Y): H 8.246 8.246 6.980 1.266 RESID 90 (R): N 125.111 125.111 127.348 -2.237 RESID 90 (R): HA 4.219 4.219 4.067 0.152 RESID 90 (R): CA 52.511 52.511 52.755 -0.244 RESID 90 (R): CB 31.298 31.298 30.625 0.673 RESID 90 (R): H 7.223 7.223 7.928 -0.705 RESID 91 (P): HA 4.028 4.028 4.142 -0.114 RESID 91 (P): CA 62.759 62.759 62.499 0.260 RESID 91 (P): CB 32.074 32.074 31.942 0.133 RESID 94 (S): HA 4.466 4.466 4.755 -0.289 RESID 94 (S): CA 58.273 58.273 57.888 0.385 RESID 94 (S): CB 63.656 63.656 65.029 -1.373 RESID 95 (L): HA 4.369 4.369 4.606 -0.237 RESID 95 (L): CA 55.482 55.482 55.903 -0.421 RESID 95 (L): CB 42.350 42.350 43.538 -1.188 RESID 97 (K): HA 4.197 4.197 4.333 -0.136 RESID 97 (K): CA 56.923 56.923 56.039 0.884 RESID 97 (K): CB 32.936 32.936 33.213 -0.277 RESID 98 (Y): N 120.486 120.486 114.144 6.342 RESID 98 (Y): HA 4.477 4.477 4.173 0.304 RESID 98 (Y): CA 58.249 58.249 57.998 0.251 RESID 98 (Y): CB 38.659 38.659 35.581 3.078 RESID 98 (Y): H 7.979 7.979 8.164 -0.185 RESID 99 (Y): N 120.784 120.784 121.885 -1.101 RESID 99 (Y): HA 4.455 4.455 3.899 0.556 RESID 99 (Y): CA 58.281 58.281 60.841 -2.560 RESID 99 (Y): CB 38.902 38.902 38.329 0.573 RESID 99 (Y): H 7.918 7.918 8.429 -0.511 RESID 100 (E): N 122.033 122.033 119.451 2.582 RESID 100 (E): HA 4.171 4.171 4.028 0.143 RESID 100 (E): CA 56.766 56.766 58.895 -2.129 RESID 100 (E): H 8.055 8.055 8.910 -0.855 RESID 101 (A): N 124.629 124.629 121.651 2.978 RESID 101 (A): HA 4.283 4.283 4.212 0.071 RESID 101 (A): CA 52.795 52.795 54.821 -2.026 RESID 101 (A): CB 19.150 19.150 19.030 0.120 RESID 101 (A): H 8.040 8.040 7.994 0.046 RESID 102 (V): N 119.031 119.031 110.954 8.077 RESID 102 (V): HA 4.039 4.039 4.150 -0.111 RESID 102 (V): CA 62.675 62.675 61.212 1.463 RESID 102 (V): CB 32.610 32.610 30.574 2.036 RESID 102 (V): H 7.960 7.960 7.463 0.497 RESID 103 (K): N 124.562 124.562 121.012 3.550 RESID 103 (K): HA 4.258 4.258 4.217 0.041 RESID 103 (K): CA 56.797 56.797 55.532 1.265 RESID 103 (K): CB 33.012 33.012 31.788 1.224 RESID 103 (K): H 8.207 8.207 7.188 1.019 RESID 104 (E): N 121.722 121.722 115.112 6.610 RESID 104 (E): HA 4.263 4.263 3.985 0.278 RESID 104 (E): CA 57.034 57.034 57.490 -0.456 RESID 104 (E): CB 30.351 30.351 27.420 2.931 RESID 104 (E): H 8.325 8.325 8.269 0.056 RESID 105 (E): N 121.479 121.479 118.013 3.466 RESID 105 (E): HA 4.264 4.264 4.057 0.207 RESID 105 (E): CA 56.802 56.802 58.836 -2.034 RESID 105 (E): CB 30.351 30.351 29.844 0.507 RESID 105 (E): H 8.288 8.288 8.638 -0.350 RESID 106 (L): N 122.549 122.549 113.616 8.933 RESID 106 (L): HA 4.316 4.316 4.415 -0.099 RESID 106 (L): CA 55.545 55.545 55.879 -0.334 RESID 106 (L): CB 42.538 42.538 42.024 0.514 RESID 106 (L): H 8.154 8.154 8.036 0.118 RESID 107 (D): N 120.656 120.656 119.845 0.811 RESID 107 (D): HA 4.587 4.587 4.399 0.188 RESID 107 (D): CA 54.715 54.715 55.088 -0.373 RESID 107 (D): CB 41.125 41.125 41.251 -0.126 RESID 107 (D): H 8.273 8.273 7.653 0.620 RESID 108 (R): N 120.710 120.710 118.387 2.323 RESID 108 (R): HA 4.272 4.272 3.877 0.395 RESID 108 (R): CA 56.778 56.778 58.892 -2.114 RESID 108 (R): CB 30.835 30.835 29.276 1.559 RESID 108 (R): H 8.041 8.041 8.472 -0.431 RESID 109 (D): N 120.647 120.647 118.226 2.421 RESID 109 (D): CA 54.862 54.862 55.323 -0.461 RESID 109 (D): H 8.331 8.331 8.239 0.092 RESID 110 (I): N 120.220 120.220 115.843 4.377 RESID 110 (I): HA 4.140 4.140 3.777 0.363 RESID 110 (I): CA 61.760 61.760 61.844 -0.084 RESID 110 (I): CB 38.643 38.643 37.862 0.781 RESID 110 (I): H 7.910 7.910 7.448 0.462 RESID 111 (V): N 122.698 122.698 118.721 3.977 RESID 111 (V): HA 4.095 4.095 3.833 0.262 RESID 111 (V): CA 62.982 62.982 65.537 -2.555 RESID 111 (V): CB 32.438 32.438 31.429 1.009 RESID 111 (V): H 8.018 8.018 8.401 -0.383 RESID 112 (S): HA 4.439 4.439 4.272 0.167 RESID 112 (S): CA 58.581 58.581 60.408 -1.827 RESID 112 (S): CB 63.717 63.717 62.865 0.851 RESID 114 (N): HA 4.690 4.690 4.760 -0.070 RESID 114 (N): CA 53.462 53.462 52.234 1.228 RESID 114 (N): CB 39.073 39.073 38.370 0.703 RESID 115 (N): HA 4.690 4.690 4.329 0.361 RESID 115 (N): CA 53.476 53.476 54.209 -0.733 RESID 115 (N): CB 39.073 39.073 36.804 2.269 RESID 116 (A): N 123.691 123.691 120.352 3.339 RESID 116 (A): HA 4.355 4.355 4.076 0.279 RESID 116 (A): CA 52.748 52.748 54.002 -1.254 RESID 116 (A): CB 19.559 19.559 18.662 0.897 RESID 116 (A): H 8.144 8.144 8.380 -0.236 RESID 117 (E): N 120.174 120.174 116.962 3.212 RESID 117 (E): HA 4.284 4.284 4.148 0.136 RESID 117 (E): CA 56.731 56.731 57.894 -1.163 RESID 117 (E): CB 29.944 29.944 29.981 -0.037 RESID 117 (E): H 8.234 8.234 8.674 -0.440 N HA C CA CB H RESID 3 (M): 2.920 0.400 ----- -0.312 0.997 0.308 RESID 4 (G): 2.304 ----- ----- -0.974 ----- 0.173 RESID 5 (N): 2.152 -0.232 ----- 0.745 0.539 -0.419 RESID 7 (Y): -0.272 -0.177 ----- 0.889 -1.032 -0.384 RESID 8 (K): -1.759 -0.062 ----- -0.664 1.680 -0.567 RESID 9 (D): -0.957 -0.302 ----- 1.350 -0.254 -0.278 RESID 10 (N): -0.552 -0.086 ----- 0.082 0.450 0.118 RESID 11 (A): -4.728 -0.102 ----- 1.814 ----- 0.355 RESID 12 (Y): -2.817 -0.103 ----- 1.212 0.381 -0.178 RESID 13 (I): -4.967 0.260 ----- 0.580 -1.281 0.656 RESID 14 (Y): -0.450 -0.227 ----- -0.207 0.085 -0.279 RESID 15 (I): -0.946 -0.274 ----- -0.272 1.685 1.095 RESID 16 (G): 1.101 ----- ----- 0.440 ----- 1.504 RESID 17 (N): -1.360 0.042 ----- -0.790 0.403 -0.295 RESID 18 (L): 0.494 -0.652 ----- 0.313 -0.558 0.097 RESID 19 (N): 3.805 -0.371 ----- 1.836 -0.594 0.290 RESID 20 (R): 1.345 -0.055 ----- 0.025 -0.107 0.219 RESID 21 (E): -0.519 0.183 ----- -0.648 ----- 0.731 RESID 22 (L): -0.445 0.075 ----- 0.364 0.522 -0.229 RESID 23 (T): -1.097 -0.159 ----- 0.355 1.657 1.158 RESID 24 (E): 0.354 -0.379 ----- 2.116 ----- 1.468 RESID 25 (G): -1.958 ----- ----- 0.361 ----- 0.387 RESID 26 (D): -0.514 0.083 ----- 0.811 0.799 0.037 RESID 27 (I): -1.867 -0.186 ----- -0.062 -0.256 -0.276 RESID 28 (L): -0.657 -0.157 ----- 0.537 0.765 0.617 RESID 29 (T): 4.251 0.087 ----- 0.086 0.628 -0.001 RESID 30 (V): -2.881 0.172 ----- -0.254 1.468 -0.415 RESID 31 (F): -1.918 -0.676 ----- 2.292 -2.086 0.777 RESID 32 (S): 1.120 1.361 ----- -0.874 1.378 -0.651 RESID 33 (E): 1.921 -1.818 ----- 1.522 ----- -1.072 RESID 34 (Y): -12.083 0.277 ----- -0.142 0.664 -1.559 RESID 35 (G): -3.827 ----- ----- -0.215 ----- -0.358 RESID 36 (V): -1.470 0.505 ----- -0.436 0.791 1.027 RESID 37 (P): ----- -0.077 ----- -0.252 -0.949 ----- RESID 38 (V): 5.311 0.288 ----- -0.942 0.503 1.256 RESID 39 (D): -0.381 0.156 ----- 0.492 -0.160 -0.405 RESID 40 (V): 4.140 -0.126 ----- 0.574 -0.126 -0.335 RESID 41 (I): 0.418 0.061 ----- -0.820 2.417 -0.044 RESID 42 (L): -0.248 -0.095 ----- 0.227 1.156 0.451 RESID 43 (S): 2.790 -0.338 ----- 0.964 -1.274 -0.322 RESID 44 (R): 0.591 0.449 ----- -0.452 1.417 -0.339 RESID 45 (D): -0.194 -0.270 ----- 1.699 0.190 0.330 RESID 46 (E): 3.911 -0.086 ----- -0.270 0.117 0.343 RESID 47 (N): -0.891 0.308 ----- -0.275 1.422 0.595 RESID 48 (T): 0.997 -0.068 ----- -0.379 0.587 0.899 RESID 49 (G): -1.025 ----- ----- 0.626 ----- -0.376 RESID 50 (E): 3.096 -0.497 ----- 2.298 -0.814 -0.212 RESID 51 (S): 2.267 -0.134 ----- -0.180 1.104 0.425 RESID 52 (Q): -0.103 0.205 ----- -1.352 0.314 0.236 RESID 53 (G): -0.259 ----- ----- 1.619 ----- 0.544 RESID 54 (F): -2.147 -0.041 ----- 0.617 0.113 -0.229 RESID 55 (A): 0.793 0.464 ----- -1.944 2.804 1.200 RESID 56 (Y): -2.549 0.663 ----- -0.665 1.469 0.512 RESID 57 (L): 0.874 -0.054 ----- 0.903 ----- -0.266 RESID 58 (K): 5.102 0.287 ----- -1.000 4.329 -0.052 RESID 59 (Y): 1.151 0.611 ----- 0.113 ----- 0.278 RESID 60 (E): -2.222 -0.221 ----- 0.370 0.976 0.146 RESID 61 (D): -0.703 0.031 ----- -1.497 1.392 -0.192 RESID 62 (Q): 2.610 0.223 ----- -0.893 -1.046 0.259 RESID 63 (R): 3.589 -0.469 ----- 0.413 ----- 0.389 RESID 64 (S): 0.586 -0.679 ----- 1.946 ----- 0.242 RESID 65 (T): -4.171 -0.305 ----- 0.606 0.048 -0.148 RESID 66 (I): 1.411 -0.201 ----- -0.398 0.895 -0.906 RESID 67 (L): -6.680 -0.389 ----- 0.092 0.189 -0.666 RESID 68 (A): -0.918 0.115 ----- 0.553 0.918 0.351 RESID 69 (V): 4.619 -0.546 ----- 0.884 0.680 0.349 RESID 70 (D): -3.967 -0.462 ----- 0.466 -1.258 -0.239 RESID 71 (N): -5.190 0.315 ----- 1.207 2.116 0.173 RESID 72 (L): -2.875 0.443 ----- -1.300 0.179 0.313 RESID 73 (N): 0.708 -0.154 ----- 2.115 0.869 -0.660 RESID 74 (G): 2.704 ----- ----- 0.658 ----- 0.622 RESID 75 (F): 0.977 -0.348 ----- 2.558 0.995 0.447 RESID 76 (K): -1.246 0.514 ----- 0.230 0.703 -0.518 RESID 77 (I): -5.098 0.053 ----- -0.538 -0.648 -0.840 RESID 78 (G): ----- ----- ----- 1.680 ----- ----- RESID 79 (G): ----- ----- ----- 0.354 ----- ----- RESID 80 (R): -1.076 0.044 ----- 0.022 -0.607 -0.332 RESID 81 (A): 0.697 -0.324 ----- 0.225 -0.448 0.305 RESID 82 (L): 4.513 -0.385 ----- 2.105 0.833 0.537 RESID 83 (K): 1.309 0.315 ----- -0.276 -0.198 -0.567 RESID 84 (I): -0.902 0.370 ----- -0.423 2.116 0.151 RESID 85 (D): -3.163 0.101 ----- -0.284 1.302 0.335 RESID 86 (H): -1.549 0.024 ----- 1.209 0.437 0.086 RESID 87 (T): -4.281 0.071 ----- 1.142 -0.210 -0.162 RESID 88 (F): -6.070 -0.250 ----- 2.165 1.715 -0.215 RESID 89 (Y): 1.648 0.481 ----- -0.428 1.721 1.266 RESID 90 (R): -2.237 0.152 ----- -0.244 0.673 -0.705 RESID 91 (P): ----- -0.114 ----- 0.260 0.133 ----- RESID 94 (S): ----- -0.289 ----- 0.385 -1.373 ----- RESID 95 (L): ----- -0.237 ----- -0.421 -1.188 ----- RESID 97 (K): ----- -0.136 ----- 0.884 -0.277 ----- RESID 98 (Y): 6.342 0.304 ----- 0.251 3.078 -0.185 RESID 99 (Y): -1.101 0.556 ----- -2.560 0.573 -0.511 RESID 100 (E): 2.582 0.143 ----- -2.129 ----- -0.855 RESID 101 (A): 2.978 0.071 ----- -2.026 0.120 0.046 RESID 102 (V): 8.077 -0.111 ----- 1.463 2.036 0.497 RESID 103 (K): 3.550 0.041 ----- 1.265 1.224 1.019 RESID 104 (E): 6.610 0.278 ----- -0.456 2.931 0.056 RESID 105 (E): 3.466 0.207 ----- -2.034 0.507 -0.350 RESID 106 (L): 8.933 -0.099 ----- -0.334 0.514 0.118 RESID 107 (D): 0.811 0.188 ----- -0.373 -0.126 0.620 RESID 108 (R): 2.323 0.395 ----- -2.114 1.559 -0.431 RESID 109 (D): 2.421 ----- ----- -0.461 ----- 0.092 RESID 110 (I): 4.377 0.363 ----- -0.084 0.781 0.462 RESID 111 (V): 3.977 0.262 ----- -2.555 1.009 -0.383 RESID 112 (S): ----- 0.167 ----- -1.827 0.851 ----- RESID 114 (N): ----- -0.070 ----- 1.228 0.703 ----- RESID 115 (N): ----- 0.361 ----- -0.733 2.269 ----- RESID 116 (A): 3.339 0.279 ----- -1.254 0.897 -0.236 RESID 117 (E): 3.212 0.136 ----- -1.163 -0.037 -0.440 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 100 Average Difference: -0.323 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 117 Average Difference: -0.036 +/- 0.388 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: 1.112 ppm Count: 111 Average Difference: -0.132 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 92 Average Difference: -0.592 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 100 Average Difference: -0.079 +/- 0.572 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.645 -0.310 RESID 2 (A): CA 53.634 53.634 51.730 1.904 RESID 2 (A): CB 19.441 19.441 20.836 -1.395 RESID 3 (M): N 120.791 120.791 120.868 -0.077 RESID 3 (M): HA 4.499 4.499 4.502 -0.003 RESID 3 (M): CA 55.772 55.772 55.511 0.261 RESID 3 (M): CB 32.968 32.968 33.203 -0.235 RESID 3 (M): H 8.636 8.636 8.449 0.187 RESID 4 (G): N 109.879 109.879 114.328 -4.449 RESID 4 (G): CA 45.531 45.531 45.021 0.510 RESID 4 (G): H 8.391 8.391 8.670 -0.279 RESID 5 (N): N 124.309 124.309 119.800 4.509 RESID 5 (N): HA 4.661 4.661 4.300 0.361 RESID 5 (N): CA 53.419 53.419 53.714 -0.295 RESID 5 (N): CB 39.059 39.059 38.846 0.213 RESID 5 (N): H 7.954 7.954 8.219 -0.265 RESID 7 (Y): N 120.088 120.088 118.003 2.085 RESID 7 (Y): HA 4.463 4.463 4.636 -0.173 RESID 7 (Y): CA 58.098 58.098 57.142 0.956 RESID 7 (Y): CB 38.252 38.252 41.394 -3.142 RESID 7 (Y): H 8.013 8.013 8.319 -0.306 RESID 8 (K): N 121.766 121.766 122.290 -0.524 RESID 8 (K): HA 4.174 4.174 4.073 0.101 RESID 8 (K): CA 56.835 56.835 57.285 -0.450 RESID 8 (K): CB 32.997 32.997 32.580 0.417 RESID 8 (K): H 7.845 7.845 8.558 -0.713 RESID 9 (D): N 119.739 119.739 122.325 -2.586 RESID 9 (D): HA 4.477 4.477 4.696 -0.219 RESID 9 (D): CA 54.660 54.660 53.458 1.202 RESID 9 (D): CB 41.100 41.100 43.081 -1.981 RESID 9 (D): H 8.043 8.043 8.288 -0.245 RESID 10 (N): N 119.260 119.260 122.890 -3.630 RESID 10 (N): HA 4.875 4.875 4.773 0.102 RESID 10 (N): CA 53.255 53.255 52.812 0.443 RESID 10 (N): CB 39.105 39.105 39.054 0.051 RESID 10 (N): H 8.174 8.174 8.626 -0.452 RESID 11 (A): N 122.869 122.869 123.271 -0.402 RESID 11 (A): HA 4.544 4.544 4.343 0.201 RESID 11 (A): CA 52.866 52.866 53.002 -0.136 RESID 11 (A): H 8.299 8.299 8.392 -0.093 RESID 12 (Y): N 117.351 117.351 121.671 -4.320 RESID 12 (Y): HA 5.220 5.220 5.412 -0.192 RESID 12 (Y): CA 57.621 57.621 57.541 0.080 RESID 12 (Y): CB 41.631 41.631 42.586 -0.955 RESID 12 (Y): H 8.340 8.340 8.383 -0.043 RESID 13 (I): N 112.184 112.184 120.981 -8.797 RESID 13 (I): HA 5.052 5.052 4.653 0.399 RESID 13 (I): CA 59.995 59.995 59.940 0.055 RESID 13 (I): CB 40.418 40.418 40.393 0.025 RESID 13 (I): H 9.216 9.216 9.327 -0.111 RESID 14 (Y): N 123.504 123.504 129.084 -5.580 RESID 14 (Y): HA 4.690 4.690 4.817 -0.127 RESID 14 (Y): CA 56.688 56.688 57.363 -0.675 RESID 14 (Y): CB 40.564 40.564 40.256 0.308 RESID 14 (Y): H 9.086 9.086 9.264 -0.178 RESID 15 (I): N 127.611 127.611 128.662 -1.051 RESID 15 (I): HA 4.288 4.288 4.755 -0.467 RESID 15 (I): CA 59.654 59.654 59.711 -0.057 RESID 15 (I): CB 40.260 40.260 39.227 1.033 RESID 15 (I): H 8.448 8.448 8.097 0.351 RESID 16 (G): N 112.660 112.660 112.293 0.367 RESID 16 (G): CA 43.240 43.240 42.969 0.271 RESID 16 (G): H 9.438 9.438 8.066 1.372 RESID 17 (N): N 114.980 114.980 116.441 -1.461 RESID 17 (N): HA 4.439 4.439 4.405 0.034 RESID 17 (N): CA 53.251 53.251 54.016 -0.765 RESID 17 (N): CB 38.259 38.259 37.678 0.581 RESID 17 (N): H 8.497 8.497 8.530 -0.033 RESID 18 (L): N 115.182 115.182 115.580 -0.398 RESID 18 (L): HA 4.068 4.068 4.788 -0.720 RESID 18 (L): CA 54.073 54.073 54.042 0.031 RESID 18 (L): CB 42.912 42.912 43.715 -0.803 RESID 18 (L): H 7.859 7.859 7.395 0.464 RESID 19 (N): N 122.392 122.392 118.862 3.530 RESID 19 (N): HA 4.464 4.464 4.784 -0.320 RESID 19 (N): CA 54.087 54.087 53.170 0.917 RESID 19 (N): CB 38.703 38.703 39.431 -0.728 RESID 19 (N): H 8.727 8.727 8.677 0.050 RESID 20 (R): N 126.283 126.283 125.995 0.288 RESID 20 (R): HA 3.937 3.937 4.003 -0.066 RESID 20 (R): CA 58.719 58.719 58.686 0.033 RESID 20 (R): CB 29.719 29.719 29.854 -0.135 RESID 20 (R): H 8.940 8.940 8.794 0.146 RESID 21 (E): N 117.166 117.166 117.744 -0.578 RESID 21 (E): HA 4.321 4.321 4.143 0.178 RESID 21 (E): CA 56.778 56.778 57.577 -0.799 RESID 21 (E): H 8.867 8.867 8.165 0.702 RESID 22 (L): N 119.643 119.643 119.917 -0.274 RESID 22 (L): HA 4.540 4.540 4.336 0.204 RESID 22 (L): CA 55.505 55.505 54.961 0.544 RESID 22 (L): CB 42.251 42.251 42.072 0.180 RESID 22 (L): H 7.324 7.324 7.508 -0.184 RESID 23 (T): N 114.564 114.564 114.841 -0.277 RESID 23 (T): HA 4.483 4.483 4.526 -0.043 RESID 23 (T): CA 60.155 60.155 59.903 0.252 RESID 23 (T): CB 73.000 73.000 70.774 2.226 RESID 23 (T): H 9.483 9.483 7.900 1.583 RESID 24 (E): N 120.458 120.458 120.339 0.119 RESID 24 (E): HA 3.604 3.604 4.040 -0.436 RESID 24 (E): CA 62.158 62.158 60.603 1.555 RESID 24 (E): H 10.410 10.410 8.893 1.517 RESID 25 (G): N 105.261 105.261 107.428 -2.167 RESID 25 (G): CA 47.219 47.219 46.807 0.412 RESID 25 (G): H 8.402 8.402 8.188 0.214 RESID 26 (D): N 122.820 122.820 122.593 0.227 RESID 26 (D): HA 4.515 4.515 4.481 0.034 RESID 26 (D): CA 58.005 58.005 56.724 1.281 RESID 26 (D): CB 41.261 41.261 40.802 0.459 RESID 26 (D): H 7.539 7.539 7.551 -0.012 RESID 27 (I): N 118.686 118.686 120.660 -1.974 RESID 27 (I): HA 3.609 3.609 3.802 -0.193 RESID 27 (I): CA 65.348 65.348 65.153 0.195 RESID 27 (I): CB 37.789 37.789 38.083 -0.294 RESID 27 (I): H 7.832 7.832 8.001 -0.169 RESID 28 (L): N 119.737 119.737 120.663 -0.926 RESID 28 (L): HA 3.790 3.790 3.889 -0.099 RESID 28 (L): CA 59.040 59.040 58.694 0.346 RESID 28 (L): CB 42.520 42.520 41.591 0.929 RESID 28 (L): H 8.731 8.731 8.556 0.175 RESID 29 (T): N 119.509 119.509 115.590 3.919 RESID 29 (T): HA 4.045 4.045 3.923 0.122 RESID 29 (T): CA 67.196 67.196 66.950 0.246 RESID 29 (T): CB 69.194 69.194 68.776 0.418 RESID 29 (T): H 8.251 8.251 7.740 0.511 RESID 30 (V): N 117.974 117.974 121.152 -3.178 RESID 30 (V): HA 3.869 3.869 3.772 0.097 RESID 30 (V): CA 65.727 65.727 65.621 0.106 RESID 30 (V): CB 32.912 32.912 31.744 1.168 RESID 30 (V): H 7.627 7.627 7.665 -0.038 RESID 31 (F): N 113.937 113.937 115.433 -1.496 RESID 31 (F): HA 3.908 3.908 4.719 -0.811 RESID 31 (F): CA 62.044 62.044 59.647 2.397 RESID 31 (F): CB 37.217 37.217 39.558 -2.341 RESID 31 (F): H 8.903 8.903 8.288 0.615 RESID 32 (S): N 118.854 118.854 117.329 1.525 RESID 32 (S): HA 5.405 5.405 4.059 1.346 RESID 32 (S): CA 61.282 61.282 61.995 -0.713 RESID 32 (S): CB 64.055 64.055 62.899 1.156 RESID 32 (S): H 8.024 8.024 8.557 -0.533 RESID 33 (E): N 121.203 121.203 118.332 2.871 RESID 33 (E): HA 2.246 2.246 3.982 -1.736 RESID 33 (E): CA 59.596 59.596 57.785 1.811 RESID 33 (E): H 6.935 6.935 7.771 -0.836 RESID 34 (Y): N 108.039 108.039 119.149 -11.110 RESID 34 (Y): HA 4.953 4.953 4.661 0.292 RESID 34 (Y): CA 57.226 57.226 55.569 1.657 RESID 34 (Y): CB 38.821 38.821 37.508 1.313 RESID 34 (Y): H 6.254 6.254 7.316 -1.062 RESID 35 (G): N 103.601 103.601 107.854 -4.253 RESID 35 (G): CA 44.594 44.594 44.579 0.015 RESID 35 (G): H 7.247 7.247 7.517 -0.270 RESID 36 (V): N 120.482 120.482 123.131 -2.649 RESID 36 (V): HA 4.537 4.537 4.224 0.313 RESID 36 (V): CA 59.942 59.942 61.161 -1.219 RESID 36 (V): CB 33.989 33.989 33.548 0.441 RESID 36 (V): H 8.549 8.549 7.742 0.807 RESID 37 (P): HA 4.543 4.543 4.673 -0.130 RESID 37 (P): CA 62.043 62.043 62.482 -0.439 RESID 37 (P): CB 31.531 31.531 32.473 -0.942 RESID 38 (V): N 118.566 118.566 114.791 3.775 RESID 38 (V): HA 4.439 4.439 4.346 0.093 RESID 38 (V): CA 61.064 61.064 62.204 -1.140 RESID 38 (V): CB 32.842 32.842 32.538 0.303 RESID 38 (V): H 9.099 9.099 8.132 0.967 RESID 39 (D): N 118.912 118.912 120.650 -1.738 RESID 39 (D): HA 4.920 4.920 4.798 0.122 RESID 39 (D): CA 54.860 54.860 54.260 0.600 RESID 39 (D): CB 44.441 44.441 44.788 -0.347 RESID 39 (D): H 7.300 7.300 7.608 -0.308 RESID 40 (V): N 123.365 123.365 123.429 -0.064 RESID 40 (V): HA 4.759 4.759 4.654 0.105 RESID 40 (V): CA 61.259 61.259 60.801 0.458 RESID 40 (V): CB 34.464 34.464 34.105 0.359 RESID 40 (V): H 8.052 8.052 8.378 -0.326 RESID 41 (I): N 127.951 127.951 128.066 -0.115 RESID 41 (I): HA 4.361 4.361 4.250 0.111 RESID 41 (I): CA 60.204 60.204 60.871 -0.667 RESID 41 (I): CB 41.220 41.220 38.720 2.500 RESID 41 (I): H 9.031 9.031 8.422 0.609 RESID 42 (L): N 130.034 130.034 130.627 -0.593 RESID 42 (L): HA 4.415 4.415 4.551 -0.136 RESID 42 (L): CA 53.832 53.832 53.552 0.280 RESID 42 (L): CB 44.353 44.353 40.779 3.574 RESID 42 (L): H 8.935 8.935 8.690 0.245 RESID 43 (S): N 121.977 121.977 119.092 2.885 RESID 43 (S): HA 4.092 4.092 4.459 -0.367 RESID 43 (S): CA 59.298 59.298 58.426 0.872 RESID 43 (S): CB 62.879 62.879 63.863 -0.984 RESID 43 (S): H 8.088 8.088 8.001 0.087 RESID 44 (R): N 125.852 125.852 118.724 7.128 RESID 44 (R): HA 4.906 4.906 4.556 0.350 RESID 44 (R): CA 54.363 54.363 55.050 -0.687 RESID 44 (R): CB 34.095 34.095 32.751 1.344 RESID 44 (R): H 8.081 8.081 8.358 -0.277 RESID 45 (D): N 123.150 123.150 121.359 1.791 RESID 45 (D): HA 4.425 4.425 4.837 -0.412 RESID 45 (D): CA 54.728 54.728 53.219 1.509 RESID 45 (D): CB 43.318 43.318 41.751 1.567 RESID 45 (D): H 8.594 8.594 8.409 0.185 RESID 46 (E): N 127.786 127.786 126.431 1.355 RESID 46 (E): HA 4.048 4.048 4.129 -0.081 RESID 46 (E): CA 59.018 59.018 58.444 0.574 RESID 46 (E): CB 29.870 29.870 29.521 0.349 RESID 46 (E): H 9.250 9.250 8.799 0.451 RESID 47 (N): N 116.105 116.105 117.120 -1.015 RESID 47 (N): HA 4.825 4.825 4.580 0.245 RESID 47 (N): CA 55.321 55.321 55.811 -0.490 RESID 47 (N): CB 39.927 39.927 38.787 1.140 RESID 47 (N): H 8.857 8.857 8.673 0.184 RESID 48 (T): N 108.395 108.395 111.056 -2.661 RESID 48 (T): HA 4.461 4.461 4.542 -0.081 RESID 48 (T): CA 61.883 61.883 61.548 0.334 RESID 48 (T): CB 71.194 71.194 70.036 1.158 RESID 48 (T): H 8.539 8.539 7.570 0.969 RESID 49 (G): N 110.910 110.910 112.063 -1.153 RESID 49 (G): CA 45.706 45.706 45.634 0.072 RESID 49 (G): H 8.293 8.293 8.189 0.104 RESID 50 (E): N 120.328 120.328 119.780 0.548 RESID 50 (E): HA 4.162 4.162 4.639 -0.477 RESID 50 (E): CA 56.540 56.540 54.795 1.745 RESID 50 (E): CB 30.948 30.948 32.800 -1.852 RESID 50 (E): H 7.854 7.854 7.769 0.085 RESID 51 (S): N 117.235 117.235 119.844 -2.609 RESID 51 (S): HA 4.391 4.391 4.535 -0.144 RESID 51 (S): CA 58.361 58.361 58.000 0.361 RESID 51 (S): CB 64.438 64.438 64.362 0.076 RESID 51 (S): H 8.950 8.950 8.812 0.138 RESID 52 (Q): N 122.996 122.996 122.604 0.392 RESID 52 (Q): HA 4.516 4.516 4.506 0.010 RESID 52 (Q): CA 55.406 55.406 56.205 -0.799 RESID 52 (Q): CB 29.624 29.624 29.426 0.198 RESID 52 (Q): H 8.929 8.929 9.051 -0.122 RESID 53 (G): N 106.139 106.139 106.819 -0.680 RESID 53 (G): CA 46.434 46.434 44.856 1.578 RESID 53 (G): H 8.876 8.876 8.719 0.157 RESID 54 (F): N 112.294 112.294 115.118 -2.824 RESID 54 (F): HA 5.436 5.436 5.702 -0.266 RESID 54 (F): CA 55.464 55.464 53.897 1.567 RESID 54 (F): CB 41.207 41.207 41.268 -0.061 RESID 54 (F): H 6.938 6.938 7.665 -0.727 RESID 55 (A): N 121.935 121.935 121.841 0.094 RESID 55 (A): HA 5.051 5.051 4.212 0.839 RESID 55 (A): CA 49.517 49.517 51.422 -1.905 RESID 55 (A): CB 24.966 24.966 22.063 2.903 RESID 55 (A): H 9.098 9.098 8.334 0.764 RESID 56 (Y): N 114.799 114.799 117.447 -2.648 RESID 56 (Y): HA 5.652 5.652 5.357 0.295 RESID 56 (Y): CA 56.128 56.128 57.152 -1.024 RESID 56 (Y): CB 42.405 42.405 41.464 0.941 RESID 56 (Y): H 8.572 8.572 8.086 0.486 RESID 57 (L): N 123.129 123.129 123.134 -0.005 RESID 57 (L): HA 5.100 5.100 4.683 0.417 RESID 57 (L): CA 54.552 54.552 54.176 0.376 RESID 57 (L): H 8.600 8.600 9.392 -0.792 RESID 58 (K): N 126.556 126.556 126.836 -0.280 RESID 58 (K): HA 4.553 4.553 4.312 0.241 RESID 58 (K): CA 54.518 54.518 53.976 0.542 RESID 58 (K): CB 36.254 36.254 33.697 2.557 RESID 58 (K): H 8.389 8.389 8.111 0.278 RESID 59 (Y): N 126.761 126.761 125.951 0.810 RESID 59 (Y): HA 5.061 5.061 4.461 0.600 RESID 59 (Y): CA 58.271 58.271 57.378 0.893 RESID 59 (Y): H 9.035 9.035 8.537 0.498 RESID 60 (E): N 120.097 120.097 118.735 1.362 RESID 60 (E): HA 3.890 3.890 3.926 -0.036 RESID 60 (E): CA 59.244 59.244 57.946 1.298 RESID 60 (E): CB 31.145 31.145 30.282 0.863 RESID 60 (E): H 8.796 8.796 7.035 1.761 RESID 61 (D): N 117.697 117.697 119.771 -2.074 RESID 61 (D): HA 4.842 4.842 4.917 -0.075 RESID 61 (D): CA 51.550 51.550 53.230 -1.679 RESID 61 (D): CB 43.258 43.258 41.742 1.516 RESID 61 (D): H 8.006 8.006 8.447 -0.441 RESID 62 (Q): N 126.321 126.321 124.256 2.065 RESID 62 (Q): HA 4.223 4.223 4.068 0.155 RESID 62 (Q): CA 58.637 58.637 58.920 -0.283 RESID 62 (Q): CB 27.994 27.994 28.275 -0.281 RESID 62 (Q): H 9.053 9.053 9.034 0.019 RESID 63 (R): N 121.086 121.086 119.749 1.337 RESID 63 (R): HA 3.654 3.654 4.202 -0.548 RESID 63 (R): CA 58.971 58.971 58.819 0.152 RESID 63 (R): H 8.960 8.960 8.601 0.359 RESID 64 (S): N 114.891 114.891 113.883 1.008 RESID 64 (S): HA 3.704 3.704 4.207 -0.503 RESID 64 (S): CA 63.589 63.589 61.319 2.270 RESID 64 (S): H 8.143 8.143 8.455 -0.312 RESID 65 (T): N 111.019 111.019 116.227 -5.208 RESID 65 (T): HA 3.765 3.765 4.047 -0.282 RESID 65 (T): CA 66.198 66.198 64.907 1.291 RESID 65 (T): CB 68.461 68.461 68.295 0.166 RESID 65 (T): H 7.633 7.633 7.511 0.122 RESID 66 (I): N 123.242 123.242 122.165 1.077 RESID 66 (I): HA 3.673 3.673 3.812 -0.139 RESID 66 (I): CA 64.506 64.506 64.990 -0.484 RESID 66 (I): CB 38.668 38.668 37.467 1.201 RESID 66 (I): H 6.648 6.648 7.507 -0.859 RESID 67 (L): N 113.375 113.375 120.423 -7.048 RESID 67 (L): HA 3.627 3.627 3.847 -0.220 RESID 67 (L): CA 57.678 57.678 58.144 -0.466 RESID 67 (L): CB 41.866 41.866 41.627 0.239 RESID 67 (L): H 6.899 6.899 7.508 -0.609 RESID 68 (A): N 120.327 120.327 120.149 0.178 RESID 68 (A): HA 3.406 3.406 3.629 -0.223 RESID 68 (A): CA 55.643 55.643 54.882 0.761 RESID 68 (A): CB 19.395 19.395 18.241 1.153 RESID 68 (A): H 8.201 8.201 7.583 0.618 RESID 69 (V): N 118.977 118.977 118.947 0.030 RESID 69 (V): HA 3.221 3.221 3.649 -0.428 RESID 69 (V): CA 67.039 67.039 67.309 -0.270 RESID 69 (V): CB 31.896 31.896 31.833 0.063 RESID 69 (V): H 8.235 8.235 8.336 -0.101 RESID 70 (D): N 116.894 116.894 116.842 0.052 RESID 70 (D): HA 3.941 3.941 4.466 -0.525 RESID 70 (D): CA 57.576 57.576 55.470 2.106 RESID 70 (D): CB 39.037 39.037 40.310 -1.273 RESID 70 (D): H 8.152 8.152 8.098 0.054 RESID 71 (N): N 110.936 110.936 116.689 -5.753 RESID 71 (N): HA 5.009 5.009 4.511 0.498 RESID 71 (N): CA 55.710 55.710 54.370 1.340 RESID 71 (N): CB 42.091 42.091 39.348 2.743 RESID 71 (N): H 7.562 7.562 7.611 -0.049 RESID 72 (L): N 116.460 116.460 117.908 -1.448 RESID 72 (L): HA 4.686 4.686 4.314 0.372 RESID 72 (L): CA 54.411 54.411 54.942 -0.531 RESID 72 (L): CB 42.477 42.477 42.300 0.177 RESID 72 (L): H 8.406 8.406 8.118 0.288 RESID 73 (N): N 118.618 118.618 118.345 0.273 RESID 73 (N): HA 4.419 4.419 4.524 -0.105 RESID 73 (N): CA 56.716 56.716 55.158 1.558 RESID 73 (N): CB 39.452 39.452 38.678 0.774 RESID 73 (N): H 6.956 6.956 7.546 -0.590 RESID 74 (G): N 116.095 116.095 113.083 3.012 RESID 74 (G): CA 45.912 45.912 45.209 0.703 RESID 74 (G): H 9.379 9.379 8.828 0.551 RESID 75 (F): N 123.354 123.354 122.699 0.655 RESID 75 (F): HA 4.311 4.311 4.716 -0.405 RESID 75 (F): CA 58.979 58.979 55.990 2.989 RESID 75 (F): CB 41.709 41.709 41.038 0.671 RESID 75 (F): H 8.211 8.211 7.750 0.461 RESID 76 (K): N 127.267 127.267 127.717 -0.450 RESID 76 (K): HA 4.598 4.598 4.160 0.438 RESID 76 (K): CA 56.529 56.529 55.804 0.725 RESID 76 (K): CB 33.073 33.073 33.275 -0.202 RESID 76 (K): H 7.648 7.648 8.182 -0.534 RESID 77 (I): N 121.576 121.576 125.561 -3.985 RESID 77 (I): HA 4.406 4.406 4.044 0.362 RESID 77 (I): CA 60.214 60.214 60.668 -0.454 RESID 77 (I): CB 40.048 40.048 40.417 -0.369 RESID 77 (I): H 8.100 8.100 8.840 -0.740 RESID 78 (G): CA 47.118 47.118 45.357 1.761 RESID 79 (G): CA 45.171 45.171 44.806 0.365 RESID 80 (R): N 119.377 119.377 121.282 -1.905 RESID 80 (R): HA 4.650 4.650 4.621 0.029 RESID 80 (R): CA 54.849 54.849 53.964 0.885 RESID 80 (R): CB 33.411 33.411 33.432 -0.021 RESID 80 (R): H 7.379 7.379 7.663 -0.284 RESID 81 (A): N 126.782 126.782 126.692 0.090 RESID 81 (A): HA 4.137 4.137 4.777 -0.640 RESID 81 (A): CA 51.454 51.454 50.510 0.944 RESID 81 (A): CB 19.131 19.131 19.943 -0.812 RESID 81 (A): H 8.734 8.734 8.355 0.379 RESID 82 (L): N 125.769 125.769 121.122 4.647 RESID 82 (L): HA 4.390 4.390 5.023 -0.633 RESID 82 (L): CA 56.196 56.196 54.617 1.579 RESID 82 (L): CB 43.362 43.362 42.578 0.784 RESID 82 (L): H 8.736 8.736 8.336 0.400 RESID 83 (K): N 123.851 123.851 121.986 1.865 RESID 83 (K): HA 5.005 5.005 4.626 0.379 RESID 83 (K): CA 54.790 54.790 55.123 -0.333 RESID 83 (K): CB 34.212 34.212 34.145 0.067 RESID 83 (K): H 7.838 7.838 8.584 -0.746 RESID 84 (I): N 125.629 125.629 127.994 -2.365 RESID 84 (I): HA 5.576 5.576 4.999 0.577 RESID 84 (I): CA 58.513 58.513 58.834 -0.321 RESID 84 (I): CB 40.310 40.310 37.314 2.996 RESID 84 (I): H 8.727 8.727 8.717 0.010 RESID 85 (D): N 124.427 124.427 127.764 -3.337 RESID 85 (D): HA 5.094 5.094 5.213 -0.119 RESID 85 (D): CA 52.697 52.697 52.628 0.069 RESID 85 (D): CB 45.574 45.574 44.596 0.978 RESID 85 (D): H 8.960 8.960 8.643 0.317 RESID 86 (H): N 121.356 121.356 120.858 0.498 RESID 86 (H): HA 4.635 4.635 4.771 -0.136 RESID 86 (H): CA 58.158 58.158 57.108 1.050 RESID 86 (H): CB 31.368 31.368 30.846 0.522 RESID 86 (H): H 8.783 8.783 9.004 -0.221 RESID 87 (T): N 114.331 114.331 114.629 -0.298 RESID 87 (T): HA 4.691 4.691 4.868 -0.177 RESID 87 (T): CA 60.890 60.890 60.564 0.326 RESID 87 (T): CB 70.215 70.215 70.965 -0.750 RESID 87 (T): H 8.032 8.032 8.684 -0.652 RESID 88 (F): N 118.673 118.673 120.520 -1.847 RESID 88 (F): HA 4.305 4.305 4.913 -0.608 RESID 88 (F): CA 58.926 58.926 57.743 1.183 RESID 88 (F): CB 39.673 39.673 40.167 -0.494 RESID 88 (F): H 8.233 8.233 8.590 -0.357 RESID 89 (Y): N 124.182 124.182 119.905 4.277 RESID 89 (Y): HA 4.193 4.193 4.666 -0.473 RESID 89 (Y): CA 58.510 58.510 56.101 2.409 RESID 89 (Y): CB 39.993 39.993 39.421 0.572 RESID 89 (Y): H 8.246 8.246 7.536 0.710 RESID 90 (R): N 125.111 125.111 126.354 -1.243 RESID 90 (R): HA 4.219 4.219 4.187 0.032 RESID 90 (R): CA 52.511 52.511 53.591 -1.080 RESID 90 (R): CB 31.298 31.298 29.687 1.611 RESID 90 (R): H 7.223 7.223 8.373 -1.150 RESID 91 (P): HA 4.028 4.028 4.287 -0.259 RESID 91 (P): CA 62.759 62.759 63.420 -0.661 RESID 91 (P): CB 32.074 32.074 32.109 -0.035 RESID 94 (S): HA 4.466 4.466 4.362 0.104 RESID 94 (S): CA 58.273 58.273 58.726 -0.453 RESID 94 (S): CB 63.656 63.656 63.698 -0.042 RESID 95 (L): HA 4.369 4.369 4.197 0.172 RESID 95 (L): CA 55.482 55.482 56.795 -1.313 RESID 95 (L): CB 42.350 42.350 41.068 1.282 RESID 97 (K): HA 4.197 4.197 4.597 -0.400 RESID 97 (K): CA 56.923 56.923 55.292 1.631 RESID 97 (K): CB 32.936 32.936 31.482 1.454 RESID 98 (Y): N 120.486 120.486 121.916 -1.430 RESID 98 (Y): HA 4.477 4.477 4.150 0.327 RESID 98 (Y): CA 58.249 58.249 60.961 -2.712 RESID 98 (Y): CB 38.659 38.659 38.401 0.258 RESID 98 (Y): H 7.979 7.979 8.310 -0.331 RESID 99 (Y): N 120.784 120.784 118.640 2.144 RESID 99 (Y): HA 4.455 4.455 4.329 0.126 RESID 99 (Y): CA 58.281 58.281 60.663 -2.382 RESID 99 (Y): CB 38.902 38.902 38.979 -0.077 RESID 99 (Y): H 7.918 7.918 8.423 -0.505 RESID 100 (E): N 122.033 122.033 119.480 2.553 RESID 100 (E): HA 4.171 4.171 4.030 0.141 RESID 100 (E): CA 56.766 56.766 57.469 -0.703 RESID 100 (E): H 8.055 8.055 8.261 -0.206 RESID 101 (A): N 124.629 124.629 121.475 3.154 RESID 101 (A): HA 4.283 4.283 4.121 0.162 RESID 101 (A): CA 52.795 52.795 51.893 0.902 RESID 101 (A): CB 19.150 19.150 17.945 1.205 RESID 101 (A): H 8.040 8.040 7.452 0.588 RESID 102 (V): N 119.031 119.031 116.435 2.596 RESID 102 (V): HA 4.039 4.039 4.287 -0.248 RESID 102 (V): CA 62.675 62.675 62.526 0.149 RESID 102 (V): CB 32.610 32.610 33.291 -0.680 RESID 102 (V): H 7.960 7.960 7.649 0.311 RESID 103 (K): N 124.562 124.562 120.367 4.195 RESID 103 (K): HA 4.258 4.258 4.313 -0.055 RESID 103 (K): CA 56.797 56.797 55.625 1.172 RESID 103 (K): CB 33.012 33.012 32.465 0.547 RESID 103 (K): H 8.207 8.207 7.582 0.625 RESID 104 (E): N 121.722 121.722 116.166 5.556 RESID 104 (E): HA 4.263 4.263 4.214 0.049 RESID 104 (E): CA 57.034 57.034 57.114 -0.079 RESID 104 (E): CB 30.351 30.351 27.860 2.491 RESID 104 (E): H 8.325 8.325 8.051 0.274 RESID 105 (E): N 121.479 121.479 118.993 2.486 RESID 105 (E): HA 4.264 4.264 4.194 0.070 RESID 105 (E): CA 56.802 56.802 57.537 -0.735 RESID 105 (E): CB 30.351 30.351 29.878 0.473 RESID 105 (E): H 8.288 8.288 8.179 0.109 RESID 106 (L): N 122.549 122.549 119.765 2.784 RESID 106 (L): HA 4.316 4.316 4.288 0.028 RESID 106 (L): CA 55.545 55.545 54.933 0.612 RESID 106 (L): CB 42.538 42.538 41.634 0.904 RESID 106 (L): H 8.154 8.154 7.827 0.328 RESID 107 (D): N 120.656 120.656 118.354 2.302 RESID 107 (D): HA 4.587 4.587 4.520 0.067 RESID 107 (D): CA 54.715 54.715 54.982 -0.267 RESID 107 (D): CB 41.125 41.125 41.302 -0.177 RESID 107 (D): H 8.273 8.273 8.029 0.244 RESID 108 (R): N 120.710 120.710 122.049 -1.339 RESID 108 (R): HA 4.272 4.272 4.369 -0.097 RESID 108 (R): CA 56.778 56.778 56.168 0.610 RESID 108 (R): CB 30.835 30.835 30.466 0.369 RESID 108 (R): H 8.041 8.041 8.647 -0.606 RESID 109 (D): N 120.647 120.647 120.539 0.108 RESID 109 (D): CA 54.862 54.862 56.549 -1.687 RESID 109 (D): H 8.331 8.331 8.436 -0.105 RESID 110 (I): N 120.220 120.220 111.567 8.653 RESID 110 (I): HA 4.140 4.140 4.072 0.068 RESID 110 (I): CA 61.760 61.760 61.506 0.254 RESID 110 (I): CB 38.643 38.643 37.519 1.124 RESID 110 (I): H 7.910 7.910 7.706 0.204 RESID 111 (V): N 122.698 122.698 122.761 -0.063 RESID 111 (V): HA 4.095 4.095 3.849 0.246 RESID 111 (V): CA 62.982 62.982 64.084 -1.102 RESID 111 (V): CB 32.438 32.438 31.790 0.648 RESID 111 (V): H 8.018 8.018 7.549 0.469 RESID 112 (S): HA 4.439 4.439 4.591 -0.152 RESID 112 (S): CA 58.581 58.581 57.868 0.713 RESID 112 (S): CB 63.717 63.717 64.111 -0.394 RESID 114 (N): HA 4.690 4.690 4.730 -0.040 RESID 114 (N): CA 53.462 53.462 52.758 0.704 RESID 114 (N): CB 39.073 39.073 39.002 0.071 RESID 115 (N): HA 4.690 4.690 4.385 0.305 RESID 115 (N): CA 53.476 53.476 55.689 -2.213 RESID 115 (N): CB 39.073 39.073 38.541 0.532 RESID 116 (A): N 123.691 123.691 121.396 2.295 RESID 116 (A): HA 4.355 4.355 4.150 0.205 RESID 116 (A): CA 52.748 52.748 53.479 -0.731 RESID 116 (A): CB 19.559 19.559 19.125 0.434 RESID 116 (A): H 8.144 8.144 8.664 -0.520 RESID 117 (E): N 120.174 120.174 118.926 1.248 RESID 117 (E): HA 4.284 4.284 4.197 0.087 RESID 117 (E): CA 56.731 56.731 56.240 0.491 RESID 117 (E): CB 29.944 29.944 30.321 -0.377 RESID 117 (E): H 8.234 8.234 7.554 0.680 N HA C CA CB H RESID 3 (M): -0.077 -0.003 ----- 0.261 -0.235 0.187 RESID 4 (G): -4.449 ----- ----- 0.510 ----- -0.279 RESID 5 (N): 4.509 0.361 ----- -0.295 0.213 -0.265 RESID 7 (Y): 2.085 -0.173 ----- 0.956 -3.142 -0.306 RESID 8 (K): -0.524 0.101 ----- -0.450 0.417 -0.713 RESID 9 (D): -2.586 -0.219 ----- 1.202 -1.981 -0.245 RESID 10 (N): -3.630 0.102 ----- 0.443 0.051 -0.452 RESID 11 (A): -0.402 0.201 ----- -0.136 ----- -0.093 RESID 12 (Y): -4.320 -0.192 ----- 0.080 -0.955 -0.043 RESID 13 (I): -8.797 0.399 ----- 0.055 0.025 -0.111 RESID 14 (Y): -5.580 -0.127 ----- -0.675 0.308 -0.178 RESID 15 (I): -1.051 -0.467 ----- -0.057 1.033 0.351 RESID 16 (G): 0.367 ----- ----- 0.271 ----- 1.372 RESID 17 (N): -1.461 0.034 ----- -0.765 0.581 -0.033 RESID 18 (L): -0.398 -0.720 ----- 0.031 -0.803 0.464 RESID 19 (N): 3.530 -0.320 ----- 0.917 -0.728 0.050 RESID 20 (R): 0.288 -0.066 ----- 0.033 -0.135 0.146 RESID 21 (E): -0.578 0.178 ----- -0.799 ----- 0.702 RESID 22 (L): -0.274 0.204 ----- 0.544 0.180 -0.184 RESID 23 (T): -0.277 -0.043 ----- 0.252 2.226 1.583 RESID 24 (E): 0.119 -0.436 ----- 1.555 ----- 1.517 RESID 25 (G): -2.167 ----- ----- 0.412 ----- 0.214 RESID 26 (D): 0.227 0.034 ----- 1.281 0.459 -0.012 RESID 27 (I): -1.974 -0.193 ----- 0.195 -0.294 -0.169 RESID 28 (L): -0.926 -0.099 ----- 0.346 0.929 0.175 RESID 29 (T): 3.919 0.122 ----- 0.246 0.418 0.511 RESID 30 (V): -3.178 0.097 ----- 0.106 1.168 -0.038 RESID 31 (F): -1.496 -0.811 ----- 2.397 -2.341 0.615 RESID 32 (S): 1.525 1.346 ----- -0.713 1.156 -0.533 RESID 33 (E): 2.871 -1.736 ----- 1.811 ----- -0.836 RESID 34 (Y): -11.110 0.292 ----- 1.657 1.313 -1.062 RESID 35 (G): -4.253 ----- ----- 0.015 ----- -0.270 RESID 36 (V): -2.649 0.313 ----- -1.219 0.441 0.807 RESID 37 (P): ----- -0.130 ----- -0.439 -0.942 ----- RESID 38 (V): 3.775 0.093 ----- -1.140 0.303 0.967 RESID 39 (D): -1.738 0.122 ----- 0.600 -0.347 -0.308 RESID 40 (V): -0.064 0.105 ----- 0.458 0.359 -0.326 RESID 41 (I): -0.115 0.111 ----- -0.667 2.500 0.609 RESID 42 (L): -0.593 -0.136 ----- 0.280 3.574 0.245 RESID 43 (S): 2.885 -0.367 ----- 0.872 -0.984 0.087 RESID 44 (R): 7.128 0.350 ----- -0.687 1.344 -0.277 RESID 45 (D): 1.791 -0.412 ----- 1.509 1.567 0.185 RESID 46 (E): 1.355 -0.081 ----- 0.574 0.349 0.451 RESID 47 (N): -1.015 0.245 ----- -0.490 1.140 0.184 RESID 48 (T): -2.661 -0.081 ----- 0.334 1.158 0.969 RESID 49 (G): -1.153 ----- ----- 0.072 ----- 0.104 RESID 50 (E): 0.548 -0.477 ----- 1.745 -1.852 0.085 RESID 51 (S): -2.609 -0.144 ----- 0.361 0.076 0.138 RESID 52 (Q): 0.392 0.010 ----- -0.799 0.198 -0.122 RESID 53 (G): -0.680 ----- ----- 1.578 ----- 0.157 RESID 54 (F): -2.824 -0.266 ----- 1.567 -0.061 -0.727 RESID 55 (A): 0.094 0.839 ----- -1.905 2.903 0.764 RESID 56 (Y): -2.648 0.295 ----- -1.024 0.941 0.486 RESID 57 (L): -0.005 0.417 ----- 0.376 ----- -0.792 RESID 58 (K): -0.280 0.241 ----- 0.542 2.557 0.278 RESID 59 (Y): 0.810 0.600 ----- 0.893 ----- 0.498 RESID 60 (E): 1.362 -0.036 ----- 1.298 0.863 1.761 RESID 61 (D): -2.074 -0.075 ----- -1.679 1.516 -0.441 RESID 62 (Q): 2.065 0.155 ----- -0.283 -0.281 0.019 RESID 63 (R): 1.337 -0.548 ----- 0.152 ----- 0.359 RESID 64 (S): 1.008 -0.503 ----- 2.270 ----- -0.312 RESID 65 (T): -5.208 -0.282 ----- 1.291 0.166 0.122 RESID 66 (I): 1.077 -0.139 ----- -0.484 1.201 -0.859 RESID 67 (L): -7.048 -0.220 ----- -0.466 0.239 -0.609 RESID 68 (A): 0.178 -0.223 ----- 0.761 1.153 0.618 RESID 69 (V): 0.030 -0.428 ----- -0.270 0.063 -0.101 RESID 70 (D): 0.052 -0.525 ----- 2.106 -1.273 0.054 RESID 71 (N): -5.753 0.498 ----- 1.340 2.743 -0.049 RESID 72 (L): -1.448 0.372 ----- -0.531 0.177 0.288 RESID 73 (N): 0.273 -0.105 ----- 1.558 0.774 -0.590 RESID 74 (G): 3.012 ----- ----- 0.703 ----- 0.551 RESID 75 (F): 0.655 -0.405 ----- 2.989 0.671 0.461 RESID 76 (K): -0.450 0.438 ----- 0.725 -0.202 -0.534 RESID 77 (I): -3.985 0.362 ----- -0.454 -0.369 -0.740 RESID 78 (G): ----- ----- ----- 1.761 ----- ----- RESID 79 (G): ----- ----- ----- 0.365 ----- ----- RESID 80 (R): -1.905 0.029 ----- 0.885 -0.021 -0.284 RESID 81 (A): 0.090 -0.640 ----- 0.944 -0.812 0.379 RESID 82 (L): 4.647 -0.633 ----- 1.579 0.784 0.400 RESID 83 (K): 1.865 0.379 ----- -0.333 0.067 -0.746 RESID 84 (I): -2.365 0.577 ----- -0.321 2.996 0.010 RESID 85 (D): -3.337 -0.119 ----- 0.069 0.978 0.317 RESID 86 (H): 0.498 -0.136 ----- 1.050 0.522 -0.221 RESID 87 (T): -0.298 -0.177 ----- 0.326 -0.750 -0.652 RESID 88 (F): -1.847 -0.608 ----- 1.183 -0.494 -0.357 RESID 89 (Y): 4.277 -0.473 ----- 2.409 0.572 0.710 RESID 90 (R): -1.243 0.032 ----- -1.080 1.611 -1.150 RESID 91 (P): ----- -0.259 ----- -0.661 -0.035 ----- RESID 94 (S): ----- 0.104 ----- -0.453 -0.042 ----- RESID 95 (L): ----- 0.172 ----- -1.313 1.282 ----- RESID 97 (K): ----- -0.400 ----- 1.631 1.454 ----- RESID 98 (Y): -1.430 0.327 ----- -2.712 0.258 -0.331 RESID 99 (Y): 2.144 0.126 ----- -2.382 -0.077 -0.505 RESID 100 (E): 2.553 0.141 ----- -0.703 ----- -0.206 RESID 101 (A): 3.154 0.162 ----- 0.902 1.205 0.588 RESID 102 (V): 2.596 -0.248 ----- 0.149 -0.680 0.311 RESID 103 (K): 4.195 -0.055 ----- 1.172 0.547 0.625 RESID 104 (E): 5.556 0.049 ----- -0.079 2.491 0.274 RESID 105 (E): 2.486 0.070 ----- -0.735 0.473 0.109 RESID 106 (L): 2.784 0.028 ----- 0.612 0.904 0.328 RESID 107 (D): 2.302 0.067 ----- -0.267 -0.177 0.244 RESID 108 (R): -1.339 -0.097 ----- 0.610 0.369 -0.606 RESID 109 (D): 0.108 ----- ----- -1.687 ----- -0.105 RESID 110 (I): 8.653 0.068 ----- 0.254 1.124 0.204 RESID 111 (V): -0.063 0.246 ----- -1.102 0.648 0.469 RESID 112 (S): ----- -0.152 ----- 0.713 -0.394 ----- RESID 114 (N): ----- -0.040 ----- 0.704 0.071 ----- RESID 115 (N): ----- 0.305 ----- -2.213 0.532 ----- RESID 116 (A): 2.295 0.205 ----- -0.731 0.434 -0.520 RESID 117 (E): 1.248 0.087 ----- 0.491 -0.377 0.680 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 100 Average Difference: 0.176 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 117 Average Difference: 0.001 +/- 0.400 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: 1.087 ppm Count: 111 Average Difference: -0.262 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.194 ppm Count: 92 Average Difference: -0.398 +/- 1.132 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 100 Average Difference: -0.065 +/- 0.553 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.452 -0.117 RESID 2 (A): CA 53.634 53.634 51.809 1.825 RESID 2 (A): CB 19.441 19.441 19.706 -0.265 RESID 3 (M): N 120.791 120.791 120.900 -0.109 RESID 3 (M): HA 4.499 4.499 4.220 0.279 RESID 3 (M): CA 55.772 55.772 56.227 -0.455 RESID 3 (M): CB 32.968 32.968 32.388 0.580 RESID 3 (M): H 8.636 8.636 8.411 0.225 RESID 4 (G): N 109.879 109.879 106.388 3.491 RESID 4 (G): CA 45.531 45.531 45.515 0.016 RESID 4 (G): H 8.391 8.391 8.353 0.038 RESID 5 (N): N 124.309 124.309 119.196 5.113 RESID 5 (N): HA 4.661 4.661 4.731 -0.070 RESID 5 (N): CA 53.419 53.419 52.935 0.484 RESID 5 (N): CB 39.059 39.059 38.062 0.997 RESID 5 (N): H 7.954 7.954 8.223 -0.269 RESID 7 (Y): N 120.088 120.088 117.584 2.504 RESID 7 (Y): HA 4.463 4.463 4.695 -0.232 RESID 7 (Y): CA 58.098 58.098 56.130 1.968 RESID 7 (Y): CB 38.252 38.252 41.053 -2.801 RESID 7 (Y): H 8.013 8.013 7.622 0.391 RESID 8 (K): N 121.766 121.766 120.888 0.878 RESID 8 (K): HA 4.174 4.174 4.197 -0.023 RESID 8 (K): CA 56.835 56.835 57.023 -0.188 RESID 8 (K): CB 32.997 32.997 32.998 -0.001 RESID 8 (K): H 7.845 7.845 8.298 -0.453 RESID 9 (D): N 119.739 119.739 117.733 2.006 RESID 9 (D): HA 4.477 4.477 4.701 -0.224 RESID 9 (D): CA 54.660 54.660 53.568 1.092 RESID 9 (D): CB 41.100 41.100 41.520 -0.420 RESID 9 (D): H 8.043 8.043 8.524 -0.481 RESID 10 (N): N 119.260 119.260 118.499 0.761 RESID 10 (N): HA 4.875 4.875 4.352 0.523 RESID 10 (N): CA 53.255 53.255 53.593 -0.338 RESID 10 (N): CB 39.105 39.105 38.600 0.505 RESID 10 (N): H 8.174 8.174 8.122 0.052 RESID 11 (A): N 122.869 122.869 124.646 -1.777 RESID 11 (A): HA 4.544 4.544 4.496 0.048 RESID 11 (A): CA 52.866 52.866 52.178 0.688 RESID 11 (A): H 8.299 8.299 8.254 0.045 RESID 12 (Y): N 117.351 117.351 117.981 -0.630 RESID 12 (Y): HA 5.220 5.220 5.362 -0.142 RESID 12 (Y): CA 57.621 57.621 56.412 1.209 RESID 12 (Y): CB 41.631 41.631 42.778 -1.147 RESID 12 (Y): H 8.340 8.340 8.318 0.022 RESID 13 (I): N 112.184 112.184 121.402 -9.218 RESID 13 (I): HA 5.052 5.052 4.370 0.682 RESID 13 (I): CA 59.995 59.995 60.828 -0.833 RESID 13 (I): CB 40.418 40.418 38.414 2.004 RESID 13 (I): H 9.216 9.216 8.549 0.667 RESID 14 (Y): N 123.504 123.504 130.465 -6.961 RESID 14 (Y): HA 4.690 4.690 4.494 0.196 RESID 14 (Y): CA 56.688 56.688 58.060 -1.372 RESID 14 (Y): CB 40.564 40.564 39.223 1.341 RESID 14 (Y): H 9.086 9.086 9.329 -0.243 RESID 15 (I): N 127.611 127.611 128.606 -0.995 RESID 15 (I): HA 4.288 4.288 4.864 -0.576 RESID 15 (I): CA 59.654 59.654 59.773 -0.119 RESID 15 (I): CB 40.260 40.260 39.641 0.619 RESID 15 (I): H 8.448 8.448 7.586 0.862 RESID 16 (G): N 112.660 112.660 111.723 0.937 RESID 16 (G): CA 43.240 43.240 43.592 -0.352 RESID 16 (G): H 9.438 9.438 8.135 1.303 RESID 17 (N): N 114.980 114.980 115.977 -0.997 RESID 17 (N): HA 4.439 4.439 4.314 0.125 RESID 17 (N): CA 53.251 53.251 54.326 -1.075 RESID 17 (N): CB 38.259 38.259 37.831 0.428 RESID 17 (N): H 8.497 8.497 8.634 -0.137 RESID 18 (L): N 115.182 115.182 115.337 -0.155 RESID 18 (L): HA 4.068 4.068 4.711 -0.643 RESID 18 (L): CA 54.073 54.073 53.534 0.539 RESID 18 (L): CB 42.912 42.912 43.604 -0.692 RESID 18 (L): H 7.859 7.859 7.365 0.494 RESID 19 (N): N 122.392 122.392 118.485 3.907 RESID 19 (N): HA 4.464 4.464 4.673 -0.209 RESID 19 (N): CA 54.087 54.087 52.473 1.614 RESID 19 (N): CB 38.703 38.703 39.493 -0.790 RESID 19 (N): H 8.727 8.727 8.577 0.150 RESID 20 (R): N 126.283 126.283 125.502 0.781 RESID 20 (R): HA 3.937 3.937 3.947 -0.010 RESID 20 (R): CA 58.719 58.719 58.643 0.076 RESID 20 (R): CB 29.719 29.719 29.930 -0.211 RESID 20 (R): H 8.940 8.940 8.580 0.360 RESID 21 (E): N 117.166 117.166 118.846 -1.680 RESID 21 (E): HA 4.321 4.321 4.160 0.161 RESID 21 (E): CA 56.778 56.778 57.477 -0.699 RESID 21 (E): H 8.867 8.867 8.052 0.815 RESID 22 (L): N 119.643 119.643 120.645 -1.002 RESID 22 (L): HA 4.540 4.540 4.187 0.353 RESID 22 (L): CA 55.505 55.505 55.791 -0.286 RESID 22 (L): CB 42.251 42.251 41.891 0.360 RESID 22 (L): H 7.324 7.324 7.489 -0.165 RESID 23 (T): N 114.564 114.564 115.245 -0.681 RESID 23 (T): HA 4.483 4.483 4.437 0.046 RESID 23 (T): CA 60.155 60.155 60.183 -0.028 RESID 23 (T): CB 73.000 73.000 70.606 2.394 RESID 23 (T): H 9.483 9.483 7.746 1.737 RESID 24 (E): N 120.458 120.458 120.958 -0.500 RESID 24 (E): HA 3.604 3.604 3.964 -0.360 RESID 24 (E): CA 62.158 62.158 59.935 2.223 RESID 24 (E): H 10.410 10.410 8.813 1.597 RESID 25 (G): N 105.261 105.261 107.789 -2.528 RESID 25 (G): CA 47.219 47.219 46.812 0.407 RESID 25 (G): H 8.402 8.402 8.453 -0.051 RESID 26 (D): N 122.820 122.820 122.971 -0.151 RESID 26 (D): HA 4.515 4.515 4.456 0.059 RESID 26 (D): CA 58.005 58.005 56.907 1.098 RESID 26 (D): CB 41.261 41.261 40.629 0.632 RESID 26 (D): H 7.539 7.539 7.608 -0.069 RESID 27 (I): N 118.686 118.686 120.435 -1.749 RESID 27 (I): HA 3.609 3.609 3.792 -0.183 RESID 27 (I): CA 65.348 65.348 65.100 0.248 RESID 27 (I): CB 37.789 37.789 38.062 -0.273 RESID 27 (I): H 7.832 7.832 7.738 0.094 RESID 28 (L): N 119.737 119.737 120.797 -1.060 RESID 28 (L): HA 3.790 3.790 3.873 -0.083 RESID 28 (L): CA 59.040 59.040 58.659 0.381 RESID 28 (L): CB 42.520 42.520 41.550 0.970 RESID 28 (L): H 8.731 8.731 8.339 0.392 RESID 29 (T): N 119.509 119.509 114.935 4.574 RESID 29 (T): HA 4.045 4.045 3.988 0.057 RESID 29 (T): CA 67.196 67.196 66.598 0.598 RESID 29 (T): CB 69.194 69.194 68.468 0.726 RESID 29 (T): H 8.251 8.251 8.049 0.202 RESID 30 (V): N 117.974 117.974 120.744 -2.770 RESID 30 (V): HA 3.869 3.869 3.732 0.137 RESID 30 (V): CA 65.727 65.727 66.088 -0.361 RESID 30 (V): CB 32.912 32.912 31.452 1.460 RESID 30 (V): H 7.627 7.627 7.713 -0.086 RESID 31 (F): N 113.937 113.937 116.575 -2.638 RESID 31 (F): HA 3.908 3.908 4.436 -0.527 RESID 31 (F): CA 62.044 62.044 59.742 2.302 RESID 31 (F): CB 37.217 37.217 38.796 -1.579 RESID 31 (F): H 8.903 8.903 8.741 0.162 RESID 32 (S): N 118.854 118.854 114.860 3.994 RESID 32 (S): HA 5.405 5.405 4.046 1.359 RESID 32 (S): CA 61.282 61.282 61.180 0.102 RESID 32 (S): CB 64.055 64.055 63.406 0.650 RESID 32 (S): H 8.024 8.024 8.018 0.006 RESID 33 (E): N 121.203 121.203 120.280 0.923 RESID 33 (E): HA 2.246 2.246 3.980 -1.734 RESID 33 (E): CA 59.596 59.596 58.067 1.529 RESID 33 (E): H 6.935 6.935 8.177 -1.242 RESID 34 (Y): N 108.039 108.039 119.728 -11.689 RESID 34 (Y): HA 4.953 4.953 4.512 0.441 RESID 34 (Y): CA 57.226 57.226 57.745 -0.519 RESID 34 (Y): CB 38.821 38.821 37.153 1.668 RESID 34 (Y): H 6.254 6.254 7.394 -1.140 RESID 35 (G): N 103.601 103.601 107.404 -3.803 RESID 35 (G): CA 44.594 44.594 44.198 0.396 RESID 35 (G): H 7.247 7.247 7.266 -0.019 RESID 36 (V): N 120.482 120.482 122.614 -2.132 RESID 36 (V): HA 4.537 4.537 4.147 0.390 RESID 36 (V): CA 59.942 59.942 60.735 -0.793 RESID 36 (V): CB 33.989 33.989 33.517 0.472 RESID 36 (V): H 8.549 8.549 7.409 1.140 RESID 37 (P): HA 4.543 4.543 4.717 -0.174 RESID 37 (P): CA 62.043 62.043 62.218 -0.175 RESID 37 (P): CB 31.531 31.531 32.559 -1.028 RESID 38 (V): N 118.566 118.566 114.660 3.906 RESID 38 (V): HA 4.439 4.439 4.327 0.112 RESID 38 (V): CA 61.064 61.064 62.580 -1.516 RESID 38 (V): CB 32.842 32.842 32.655 0.187 RESID 38 (V): H 9.099 9.099 8.338 0.761 RESID 39 (D): N 118.912 118.912 119.447 -0.535 RESID 39 (D): HA 4.920 4.920 4.785 0.135 RESID 39 (D): CA 54.860 54.860 54.248 0.612 RESID 39 (D): CB 44.441 44.441 44.886 -0.445 RESID 39 (D): H 7.300 7.300 7.634 -0.334 RESID 40 (V): N 123.365 123.365 123.077 0.288 RESID 40 (V): HA 4.759 4.759 4.687 0.072 RESID 40 (V): CA 61.259 61.259 60.923 0.335 RESID 40 (V): CB 34.464 34.464 34.270 0.194 RESID 40 (V): H 8.052 8.052 8.425 -0.373 RESID 41 (I): N 127.951 127.951 128.280 -0.329 RESID 41 (I): HA 4.361 4.361 4.409 -0.048 RESID 41 (I): CA 60.204 60.204 60.508 -0.304 RESID 41 (I): CB 41.220 41.220 39.717 1.503 RESID 41 (I): H 9.031 9.031 8.536 0.495 RESID 42 (L): N 130.034 130.034 128.334 1.700 RESID 42 (L): HA 4.415 4.415 4.655 -0.240 RESID 42 (L): CA 53.832 53.832 53.897 -0.065 RESID 42 (L): CB 44.353 44.353 44.210 0.143 RESID 42 (L): H 8.935 8.935 8.644 0.291 RESID 43 (S): N 121.977 121.977 119.039 2.938 RESID 43 (S): HA 4.092 4.092 4.487 -0.395 RESID 43 (S): CA 59.298 59.298 59.437 -0.139 RESID 43 (S): CB 62.879 62.879 63.858 -0.979 RESID 43 (S): H 8.088 8.088 8.310 -0.222 RESID 44 (R): N 125.852 125.852 122.275 3.577 RESID 44 (R): HA 4.906 4.906 4.586 0.320 RESID 44 (R): CA 54.363 54.363 54.978 -0.615 RESID 44 (R): CB 34.095 34.095 32.148 1.947 RESID 44 (R): H 8.081 8.081 8.478 -0.397 RESID 45 (D): N 123.150 123.150 120.018 3.132 RESID 45 (D): HA 4.425 4.425 4.786 -0.361 RESID 45 (D): CA 54.728 54.728 54.662 0.066 RESID 45 (D): CB 43.318 43.318 41.093 2.225 RESID 45 (D): H 8.594 8.594 8.504 0.090 RESID 46 (E): N 127.786 127.786 120.727 7.059 RESID 46 (E): HA 4.048 4.048 4.046 0.002 RESID 46 (E): CA 59.018 59.018 58.797 0.221 RESID 46 (E): CB 29.870 29.870 29.403 0.467 RESID 46 (E): H 9.250 9.250 8.598 0.652 RESID 47 (N): N 116.105 116.105 117.671 -1.566 RESID 47 (N): HA 4.825 4.825 4.515 0.310 RESID 47 (N): CA 55.321 55.321 55.213 0.108 RESID 47 (N): CB 39.927 39.927 38.006 1.921 RESID 47 (N): H 8.857 8.857 8.048 0.809 RESID 48 (T): N 108.395 108.395 108.377 0.018 RESID 48 (T): HA 4.461 4.461 4.436 0.025 RESID 48 (T): CA 61.883 61.883 62.532 -0.649 RESID 48 (T): CB 71.194 71.194 70.141 1.053 RESID 48 (T): H 8.539 8.539 7.928 0.611 RESID 49 (G): N 110.910 110.910 109.587 1.323 RESID 49 (G): CA 45.706 45.706 44.721 0.985 RESID 49 (G): H 8.293 8.293 7.429 0.864 RESID 50 (E): N 120.328 120.328 121.068 -0.740 RESID 50 (E): HA 4.162 4.162 4.749 -0.587 RESID 50 (E): CA 56.540 56.540 54.215 2.325 RESID 50 (E): CB 30.948 30.948 31.602 -0.654 RESID 50 (E): H 7.854 7.854 7.624 0.230 RESID 51 (S): N 117.235 117.235 119.337 -2.102 RESID 51 (S): HA 4.391 4.391 4.377 0.014 RESID 51 (S): CA 58.361 58.361 58.633 -0.272 RESID 51 (S): CB 64.438 64.438 64.096 0.342 RESID 51 (S): H 8.950 8.950 8.496 0.454 RESID 52 (Q): N 122.996 122.996 120.426 2.570 RESID 52 (Q): HA 4.516 4.516 4.482 0.034 RESID 52 (Q): CA 55.406 55.406 55.559 -0.153 RESID 52 (Q): CB 29.624 29.624 29.913 -0.289 RESID 52 (Q): H 8.929 8.929 8.399 0.530 RESID 53 (G): N 106.139 106.139 107.663 -1.524 RESID 53 (G): CA 46.434 46.434 44.256 2.178 RESID 53 (G): H 8.876 8.876 8.645 0.231 RESID 54 (F): N 112.294 112.294 116.827 -4.533 RESID 54 (F): HA 5.436 5.436 5.268 0.168 RESID 54 (F): CA 55.464 55.464 55.312 0.152 RESID 54 (F): CB 41.207 41.207 42.565 -1.358 RESID 54 (F): H 6.938 6.938 7.270 -0.332 RESID 55 (A): N 121.935 121.935 120.500 1.435 RESID 55 (A): HA 5.051 5.051 4.995 0.056 RESID 55 (A): CA 49.517 49.517 51.165 -1.648 RESID 55 (A): CB 24.966 24.966 22.566 2.400 RESID 55 (A): H 9.098 9.098 8.086 1.012 RESID 56 (Y): N 114.799 114.799 116.656 -1.857 RESID 56 (Y): HA 5.652 5.652 5.296 0.356 RESID 56 (Y): CA 56.128 56.128 56.752 -0.624 RESID 56 (Y): CB 42.405 42.405 42.494 -0.089 RESID 56 (Y): H 8.572 8.572 8.897 -0.325 RESID 57 (L): N 123.129 123.129 122.134 0.995 RESID 57 (L): HA 5.100 5.100 4.724 0.376 RESID 57 (L): CA 54.552 54.552 54.171 0.381 RESID 57 (L): H 8.600 8.600 8.542 0.058 RESID 58 (K): N 126.556 126.556 125.418 1.138 RESID 58 (K): HA 4.553 4.553 4.534 0.019 RESID 58 (K): CA 54.518 54.518 54.981 -0.463 RESID 58 (K): CB 36.254 36.254 34.916 1.338 RESID 58 (K): H 8.389 8.389 8.131 0.258 RESID 59 (Y): N 126.761 126.761 126.630 0.131 RESID 59 (Y): HA 5.061 5.061 4.663 0.398 RESID 59 (Y): CA 58.271 58.271 56.244 2.027 RESID 59 (Y): H 9.035 9.035 8.797 0.238 RESID 60 (E): N 120.097 120.097 122.242 -2.145 RESID 60 (E): HA 3.890 3.890 3.870 0.020 RESID 60 (E): CA 59.244 59.244 58.397 0.847 RESID 60 (E): CB 31.145 31.145 29.614 1.531 RESID 60 (E): H 8.796 8.796 8.170 0.626 RESID 61 (D): N 117.697 117.697 115.887 1.810 RESID 61 (D): HA 4.842 4.842 4.721 0.121 RESID 61 (D): CA 51.550 51.550 53.605 -2.054 RESID 61 (D): CB 43.258 43.258 41.990 1.268 RESID 61 (D): H 8.006 8.006 6.917 1.089 RESID 62 (Q): N 126.321 126.321 120.160 6.161 RESID 62 (Q): HA 4.223 4.223 4.351 -0.128 RESID 62 (Q): CA 58.637 58.637 58.148 0.489 RESID 62 (Q): CB 27.994 27.994 29.147 -1.153 RESID 62 (Q): H 9.053 9.053 8.605 0.448 RESID 63 (R): N 121.086 121.086 119.045 2.041 RESID 63 (R): HA 3.654 3.654 4.157 -0.503 RESID 63 (R): CA 58.971 58.971 58.864 0.107 RESID 63 (R): H 8.960 8.960 8.505 0.455 RESID 64 (S): N 114.891 114.891 112.652 2.239 RESID 64 (S): HA 3.704 3.704 4.301 -0.597 RESID 64 (S): CA 63.589 63.589 61.110 2.479 RESID 64 (S): H 8.143 8.143 8.416 -0.273 RESID 65 (T): N 111.019 111.019 115.547 -4.528 RESID 65 (T): HA 3.765 3.765 4.194 -0.429 RESID 65 (T): CA 66.198 66.198 65.552 0.646 RESID 65 (T): CB 68.461 68.461 69.078 -0.617 RESID 65 (T): H 7.633 7.633 7.699 -0.066 RESID 66 (I): N 123.242 123.242 122.767 0.475 RESID 66 (I): HA 3.673 3.673 3.882 -0.209 RESID 66 (I): CA 64.506 64.506 65.103 -0.597 RESID 66 (I): CB 38.668 38.668 37.812 0.856 RESID 66 (I): H 6.648 6.648 7.523 -0.875 RESID 67 (L): N 113.375 113.375 120.196 -6.821 RESID 67 (L): HA 3.627 3.627 3.887 -0.260 RESID 67 (L): CA 57.678 57.678 58.305 -0.627 RESID 67 (L): CB 41.866 41.866 41.648 0.218 RESID 67 (L): H 6.899 6.899 7.435 -0.536 RESID 68 (A): N 120.327 120.327 120.699 -0.372 RESID 68 (A): HA 3.406 3.406 3.580 -0.174 RESID 68 (A): CA 55.643 55.643 54.981 0.662 RESID 68 (A): CB 19.395 19.395 18.205 1.190 RESID 68 (A): H 8.201 8.201 8.427 -0.226 RESID 69 (V): N 118.977 118.977 119.734 -0.757 RESID 69 (V): HA 3.221 3.221 3.525 -0.304 RESID 69 (V): CA 67.039 67.039 66.784 0.255 RESID 69 (V): CB 31.896 31.896 31.310 0.586 RESID 69 (V): H 8.235 8.235 7.712 0.523 RESID 70 (D): N 116.894 116.894 119.093 -2.199 RESID 70 (D): HA 3.941 3.941 4.366 -0.425 RESID 70 (D): CA 57.576 57.576 56.712 0.864 RESID 70 (D): CB 39.037 39.037 40.615 -1.578 RESID 70 (D): H 8.152 8.152 7.757 0.395 RESID 71 (N): N 110.936 110.936 117.104 -6.168 RESID 71 (N): HA 5.009 5.009 4.325 0.684 RESID 71 (N): CA 55.710 55.710 55.649 0.061 RESID 71 (N): CB 42.091 42.091 38.541 3.550 RESID 71 (N): H 7.562 7.562 8.262 -0.700 RESID 72 (L): N 116.460 116.460 116.416 0.044 RESID 72 (L): HA 4.686 4.686 4.305 0.381 RESID 72 (L): CA 54.411 54.411 54.315 0.096 RESID 72 (L): CB 42.477 42.477 42.650 -0.173 RESID 72 (L): H 8.406 8.406 7.711 0.695 RESID 73 (N): N 118.618 118.618 119.001 -0.383 RESID 73 (N): HA 4.419 4.419 4.581 -0.162 RESID 73 (N): CA 56.716 56.716 54.476 2.240 RESID 73 (N): CB 39.452 39.452 38.871 0.581 RESID 73 (N): H 6.956 6.956 8.186 -1.230 RESID 74 (G): N 116.095 116.095 113.811 2.284 RESID 74 (G): CA 45.912 45.912 45.210 0.702 RESID 74 (G): H 9.379 9.379 8.807 0.572 RESID 75 (F): N 123.354 123.354 122.705 0.649 RESID 75 (F): HA 4.311 4.311 4.560 -0.249 RESID 75 (F): CA 58.979 58.979 56.593 2.386 RESID 75 (F): CB 41.709 41.709 40.134 1.575 RESID 75 (F): H 8.211 8.211 7.669 0.542 RESID 76 (K): N 127.267 127.267 128.193 -0.926 RESID 76 (K): HA 4.598 4.598 4.054 0.544 RESID 76 (K): CA 56.529 56.529 56.079 0.450 RESID 76 (K): CB 33.073 33.073 32.011 1.062 RESID 76 (K): H 7.648 7.648 8.212 -0.564 RESID 77 (I): N 121.576 121.576 124.661 -3.085 RESID 77 (I): HA 4.406 4.406 4.181 0.225 RESID 77 (I): CA 60.214 60.214 60.754 -0.540 RESID 77 (I): CB 40.048 40.048 40.540 -0.492 RESID 77 (I): H 8.100 8.100 8.555 -0.454 RESID 78 (G): CA 47.118 47.118 45.393 1.725 RESID 79 (G): CA 45.171 45.171 44.779 0.392 RESID 80 (R): N 119.377 119.377 119.698 -0.321 RESID 80 (R): HA 4.650 4.650 4.611 0.039 RESID 80 (R): CA 54.849 54.849 54.225 0.624 RESID 80 (R): CB 33.411 33.411 33.746 -0.335 RESID 80 (R): H 7.379 7.379 7.486 -0.107 RESID 81 (A): N 126.782 126.782 123.970 2.812 RESID 81 (A): HA 4.137 4.137 4.604 -0.467 RESID 81 (A): CA 51.454 51.454 51.065 0.389 RESID 81 (A): CB 19.131 19.131 19.884 -0.753 RESID 81 (A): H 8.734 8.734 8.369 0.365 RESID 82 (L): N 125.769 125.769 120.220 5.549 RESID 82 (L): HA 4.390 4.390 4.792 -0.402 RESID 82 (L): CA 56.196 56.196 54.087 2.109 RESID 82 (L): CB 43.362 43.362 42.648 0.714 RESID 82 (L): H 8.736 8.736 8.272 0.464 RESID 83 (K): N 123.851 123.851 120.978 2.873 RESID 83 (K): HA 5.005 5.005 4.706 0.299 RESID 83 (K): CA 54.790 54.790 54.422 0.368 RESID 83 (K): CB 34.212 34.212 34.460 -0.248 RESID 83 (K): H 7.838 7.838 8.481 -0.643 RESID 84 (I): N 125.629 125.629 127.834 -2.205 RESID 84 (I): HA 5.576 5.576 4.952 0.624 RESID 84 (I): CA 58.513 58.513 59.231 -0.718 RESID 84 (I): CB 40.310 40.310 37.764 2.546 RESID 84 (I): H 8.727 8.727 8.637 0.090 RESID 85 (D): N 124.427 124.427 127.310 -2.883 RESID 85 (D): HA 5.094 5.094 4.900 0.194 RESID 85 (D): CA 52.697 52.697 52.677 0.020 RESID 85 (D): CB 45.574 45.574 44.876 0.699 RESID 85 (D): H 8.960 8.960 8.728 0.232 RESID 86 (H): N 121.356 121.356 120.561 0.795 RESID 86 (H): HA 4.635 4.635 5.089 -0.454 RESID 86 (H): CA 58.158 58.158 56.838 1.320 RESID 86 (H): CB 31.368 31.368 30.844 0.524 RESID 86 (H): H 8.783 8.783 8.620 0.163 RESID 87 (T): N 114.331 114.331 116.657 -2.326 RESID 87 (T): HA 4.691 4.691 4.697 -0.006 RESID 87 (T): CA 60.890 60.890 60.233 0.657 RESID 87 (T): CB 70.215 70.215 70.021 0.194 RESID 87 (T): H 8.032 8.032 8.889 -0.857 RESID 88 (F): N 118.673 118.673 121.911 -3.238 RESID 88 (F): HA 4.305 4.305 4.930 -0.625 RESID 88 (F): CA 58.926 58.926 55.282 3.644 RESID 88 (F): CB 39.673 39.673 38.092 1.581 RESID 88 (F): H 8.233 8.233 8.521 -0.288 RESID 89 (Y): N 124.182 124.182 123.030 1.152 RESID 89 (Y): HA 4.193 4.193 3.879 0.314 RESID 89 (Y): CA 58.510 58.510 58.452 0.058 RESID 89 (Y): CB 39.993 39.993 38.408 1.585 RESID 89 (Y): H 8.246 8.246 7.164 1.082 RESID 90 (R): N 125.111 125.111 127.919 -2.808 RESID 90 (R): HA 4.219 4.219 4.182 0.037 RESID 90 (R): CA 52.511 52.511 52.347 0.164 RESID 90 (R): CB 31.298 31.298 30.595 0.703 RESID 90 (R): H 7.223 7.223 7.920 -0.697 RESID 91 (P): HA 4.028 4.028 4.069 -0.041 RESID 91 (P): CA 62.759 62.759 62.472 0.287 RESID 91 (P): CB 32.074 32.074 31.799 0.275 RESID 94 (S): HA 4.466 4.466 4.478 -0.012 RESID 94 (S): CA 58.273 58.273 58.246 0.027 RESID 94 (S): CB 63.656 63.656 64.484 -0.828 RESID 95 (L): HA 4.369 4.369 4.275 0.094 RESID 95 (L): CA 55.482 55.482 55.731 -0.249 RESID 95 (L): CB 42.350 42.350 40.568 1.782 RESID 97 (K): HA 4.197 4.197 4.675 -0.478 RESID 97 (K): CA 56.923 56.923 55.934 0.989 RESID 97 (K): CB 32.936 32.936 33.015 -0.079 RESID 98 (Y): N 120.486 120.486 122.227 -1.741 RESID 98 (Y): HA 4.477 4.477 4.159 0.318 RESID 98 (Y): CA 58.249 58.249 61.025 -2.776 RESID 98 (Y): CB 38.659 38.659 38.351 0.308 RESID 98 (Y): H 7.979 7.979 8.477 -0.498 RESID 99 (Y): N 120.784 120.784 119.322 1.462 RESID 99 (Y): HA 4.455 4.455 3.995 0.460 RESID 99 (Y): CA 58.281 58.281 60.301 -2.020 RESID 99 (Y): CB 38.902 38.902 38.110 0.792 RESID 99 (Y): H 7.918 7.918 8.587 -0.669 RESID 100 (E): N 122.033 122.033 118.664 3.369 RESID 100 (E): HA 4.171 4.171 3.812 0.359 RESID 100 (E): CA 56.766 56.766 58.673 -1.907 RESID 100 (E): H 8.055 8.055 7.815 0.240 RESID 101 (A): N 124.629 124.629 120.693 3.936 RESID 101 (A): HA 4.283 4.283 3.921 0.362 RESID 101 (A): CA 52.795 52.795 54.222 -1.427 RESID 101 (A): CB 19.150 19.150 18.679 0.471 RESID 101 (A): H 8.040 8.040 7.539 0.501 RESID 102 (V): N 119.031 119.031 117.482 1.549 RESID 102 (V): HA 4.039 4.039 3.574 0.465 RESID 102 (V): CA 62.675 62.675 65.418 -2.743 RESID 102 (V): CB 32.610 32.610 31.675 0.935 RESID 102 (V): H 7.960 7.960 7.019 0.941 RESID 103 (K): N 124.562 124.562 119.164 5.398 RESID 103 (K): HA 4.258 4.258 4.319 -0.061 RESID 103 (K): CA 56.797 56.797 55.563 1.234 RESID 103 (K): CB 33.012 33.012 31.715 1.298 RESID 103 (K): H 8.207 8.207 7.144 1.063 RESID 104 (E): N 121.722 121.722 121.472 0.250 RESID 104 (E): HA 4.263 4.263 4.308 -0.045 RESID 104 (E): CA 57.034 57.034 56.339 0.695 RESID 104 (E): CB 30.351 30.351 30.394 -0.043 RESID 104 (E): H 8.325 8.325 8.064 0.261 RESID 105 (E): N 121.479 121.479 118.685 2.794 RESID 105 (E): HA 4.264 4.264 3.965 0.299 RESID 105 (E): CA 56.802 56.802 57.196 -0.394 RESID 105 (E): CB 30.351 30.351 29.404 0.947 RESID 105 (E): H 8.288 8.288 8.499 -0.211 RESID 106 (L): N 122.549 122.549 123.647 -1.098 RESID 106 (L): HA 4.316 4.316 4.107 0.209 RESID 106 (L): CA 55.545 55.545 56.574 -1.029 RESID 106 (L): CB 42.538 42.538 40.846 1.692 RESID 106 (L): H 8.154 8.154 8.186 -0.032 RESID 107 (D): N 120.656 120.656 123.332 -2.676 RESID 107 (D): HA 4.587 4.587 4.679 -0.092 RESID 107 (D): CA 54.715 54.715 53.959 0.756 RESID 107 (D): CB 41.125 41.125 41.450 -0.325 RESID 107 (D): H 8.273 8.273 8.313 -0.040 RESID 108 (R): N 120.710 120.710 119.774 0.936 RESID 108 (R): HA 4.272 4.272 4.531 -0.259 RESID 108 (R): CA 56.778 56.778 55.442 1.336 RESID 108 (R): CB 30.835 30.835 32.148 -1.313 RESID 108 (R): H 8.041 8.041 7.742 0.299 RESID 109 (D): N 120.647 120.647 118.161 2.486 RESID 109 (D): CA 54.862 54.862 55.468 -0.606 RESID 109 (D): H 8.331 8.331 8.672 -0.341 RESID 110 (I): N 120.220 120.220 112.319 7.901 RESID 110 (I): HA 4.140 4.140 4.243 -0.103 RESID 110 (I): CA 61.760 61.760 61.102 0.658 RESID 110 (I): CB 38.643 38.643 37.784 0.859 RESID 110 (I): H 7.910 7.910 7.938 -0.028 RESID 111 (V): N 122.698 122.698 120.551 2.147 RESID 111 (V): HA 4.095 4.095 4.253 -0.158 RESID 111 (V): CA 62.982 62.982 61.646 1.336 RESID 111 (V): CB 32.438 32.438 33.205 -0.767 RESID 111 (V): H 8.018 8.018 7.451 0.567 RESID 112 (S): HA 4.439 4.439 4.146 0.293 RESID 112 (S): CA 58.581 58.581 59.447 -0.866 RESID 112 (S): CB 63.717 63.717 62.318 1.399 RESID 114 (N): HA 4.690 4.690 4.809 -0.119 RESID 114 (N): CA 53.462 53.462 53.765 -0.303 RESID 114 (N): CB 39.073 39.073 39.585 -0.512 RESID 115 (N): HA 4.690 4.690 4.789 -0.099 RESID 115 (N): CA 53.476 53.476 54.134 -0.658 RESID 115 (N): CB 39.073 39.073 39.400 -0.327 RESID 116 (A): N 123.691 123.691 125.632 -1.941 RESID 116 (A): HA 4.355 4.355 4.370 -0.015 RESID 116 (A): CA 52.748 52.748 52.120 0.628 RESID 116 (A): CB 19.559 19.559 19.631 -0.072 RESID 116 (A): H 8.144 8.144 8.267 -0.123 RESID 117 (E): N 120.174 120.174 120.054 0.120 RESID 117 (E): HA 4.284 4.284 3.998 0.286 RESID 117 (E): CA 56.731 56.731 57.230 -0.499 RESID 117 (E): CB 29.944 29.944 30.022 -0.078 RESID 117 (E): H 8.234 8.234 8.516 -0.282 N HA C CA CB H RESID 3 (M): -0.109 0.279 ----- -0.455 0.580 0.225 RESID 4 (G): 3.491 ----- ----- 0.016 ----- 0.038 RESID 5 (N): 5.113 -0.070 ----- 0.484 0.997 -0.269 RESID 7 (Y): 2.504 -0.232 ----- 1.968 -2.801 0.391 RESID 8 (K): 0.878 -0.023 ----- -0.188 -0.001 -0.453 RESID 9 (D): 2.006 -0.224 ----- 1.092 -0.420 -0.481 RESID 10 (N): 0.761 0.523 ----- -0.338 0.505 0.052 RESID 11 (A): -1.777 0.048 ----- 0.688 ----- 0.045 RESID 12 (Y): -0.630 -0.142 ----- 1.209 -1.147 0.022 RESID 13 (I): -9.218 0.682 ----- -0.833 2.004 0.667 RESID 14 (Y): -6.961 0.196 ----- -1.372 1.341 -0.243 RESID 15 (I): -0.995 -0.576 ----- -0.119 0.619 0.862 RESID 16 (G): 0.937 ----- ----- -0.352 ----- 1.303 RESID 17 (N): -0.997 0.125 ----- -1.075 0.428 -0.137 RESID 18 (L): -0.155 -0.643 ----- 0.539 -0.692 0.494 RESID 19 (N): 3.907 -0.209 ----- 1.614 -0.790 0.150 RESID 20 (R): 0.781 -0.010 ----- 0.076 -0.211 0.360 RESID 21 (E): -1.680 0.161 ----- -0.699 ----- 0.815 RESID 22 (L): -1.002 0.353 ----- -0.286 0.360 -0.165 RESID 23 (T): -0.681 0.046 ----- -0.028 2.394 1.737 RESID 24 (E): -0.500 -0.360 ----- 2.223 ----- 1.597 RESID 25 (G): -2.528 ----- ----- 0.407 ----- -0.051 RESID 26 (D): -0.151 0.059 ----- 1.098 0.632 -0.069 RESID 27 (I): -1.749 -0.183 ----- 0.248 -0.273 0.094 RESID 28 (L): -1.060 -0.083 ----- 0.381 0.970 0.392 RESID 29 (T): 4.574 0.057 ----- 0.598 0.726 0.202 RESID 30 (V): -2.770 0.137 ----- -0.361 1.460 -0.086 RESID 31 (F): -2.638 -0.527 ----- 2.302 -1.579 0.162 RESID 32 (S): 3.994 1.359 ----- 0.102 0.650 0.006 RESID 33 (E): 0.923 -1.734 ----- 1.529 ----- -1.242 RESID 34 (Y): -11.689 0.441 ----- -0.519 1.668 -1.140 RESID 35 (G): -3.803 ----- ----- 0.396 ----- -0.019 RESID 36 (V): -2.132 0.390 ----- -0.793 0.472 1.140 RESID 37 (P): ----- -0.174 ----- -0.175 -1.028 ----- RESID 38 (V): 3.906 0.112 ----- -1.516 0.187 0.761 RESID 39 (D): -0.535 0.135 ----- 0.612 -0.445 -0.334 RESID 40 (V): 0.288 0.072 ----- 0.335 0.194 -0.373 RESID 41 (I): -0.329 -0.048 ----- -0.304 1.503 0.495 RESID 42 (L): 1.700 -0.240 ----- -0.065 0.143 0.291 RESID 43 (S): 2.938 -0.395 ----- -0.139 -0.979 -0.222 RESID 44 (R): 3.577 0.320 ----- -0.615 1.947 -0.397 RESID 45 (D): 3.132 -0.361 ----- 0.066 2.225 0.090 RESID 46 (E): 7.059 0.002 ----- 0.221 0.467 0.652 RESID 47 (N): -1.566 0.310 ----- 0.108 1.921 0.809 RESID 48 (T): 0.018 0.025 ----- -0.649 1.053 0.611 RESID 49 (G): 1.323 ----- ----- 0.985 ----- 0.864 RESID 50 (E): -0.740 -0.587 ----- 2.325 -0.654 0.230 RESID 51 (S): -2.102 0.014 ----- -0.272 0.342 0.454 RESID 52 (Q): 2.570 0.034 ----- -0.153 -0.289 0.530 RESID 53 (G): -1.524 ----- ----- 2.178 ----- 0.231 RESID 54 (F): -4.533 0.168 ----- 0.152 -1.358 -0.332 RESID 55 (A): 1.435 0.056 ----- -1.648 2.400 1.012 RESID 56 (Y): -1.857 0.356 ----- -0.624 -0.089 -0.325 RESID 57 (L): 0.995 0.376 ----- 0.381 ----- 0.058 RESID 58 (K): 1.138 0.019 ----- -0.463 1.338 0.258 RESID 59 (Y): 0.131 0.398 ----- 2.027 ----- 0.238 RESID 60 (E): -2.145 0.020 ----- 0.847 1.531 0.626 RESID 61 (D): 1.810 0.121 ----- -2.054 1.268 1.089 RESID 62 (Q): 6.161 -0.128 ----- 0.489 -1.153 0.448 RESID 63 (R): 2.041 -0.503 ----- 0.107 ----- 0.455 RESID 64 (S): 2.239 -0.597 ----- 2.479 ----- -0.273 RESID 65 (T): -4.528 -0.429 ----- 0.646 -0.617 -0.066 RESID 66 (I): 0.475 -0.209 ----- -0.597 0.856 -0.875 RESID 67 (L): -6.821 -0.260 ----- -0.627 0.218 -0.536 RESID 68 (A): -0.372 -0.174 ----- 0.662 1.190 -0.226 RESID 69 (V): -0.757 -0.304 ----- 0.255 0.586 0.523 RESID 70 (D): -2.199 -0.425 ----- 0.864 -1.578 0.395 RESID 71 (N): -6.168 0.684 ----- 0.061 3.550 -0.700 RESID 72 (L): 0.044 0.381 ----- 0.096 -0.173 0.695 RESID 73 (N): -0.383 -0.162 ----- 2.240 0.581 -1.230 RESID 74 (G): 2.284 ----- ----- 0.702 ----- 0.572 RESID 75 (F): 0.649 -0.249 ----- 2.386 1.575 0.542 RESID 76 (K): -0.926 0.544 ----- 0.450 1.062 -0.564 RESID 77 (I): -3.085 0.225 ----- -0.540 -0.492 -0.454 RESID 78 (G): ----- ----- ----- 1.725 ----- ----- RESID 79 (G): ----- ----- ----- 0.392 ----- ----- RESID 80 (R): -0.321 0.039 ----- 0.624 -0.335 -0.107 RESID 81 (A): 2.812 -0.467 ----- 0.389 -0.753 0.365 RESID 82 (L): 5.549 -0.402 ----- 2.109 0.714 0.464 RESID 83 (K): 2.873 0.299 ----- 0.368 -0.248 -0.643 RESID 84 (I): -2.205 0.624 ----- -0.718 2.546 0.090 RESID 85 (D): -2.883 0.194 ----- 0.020 0.699 0.232 RESID 86 (H): 0.795 -0.454 ----- 1.320 0.524 0.163 RESID 87 (T): -2.326 -0.006 ----- 0.657 0.194 -0.857 RESID 88 (F): -3.238 -0.625 ----- 3.644 1.581 -0.288 RESID 89 (Y): 1.152 0.314 ----- 0.058 1.585 1.082 RESID 90 (R): -2.808 0.037 ----- 0.164 0.703 -0.697 RESID 91 (P): ----- -0.041 ----- 0.287 0.275 ----- RESID 94 (S): ----- -0.012 ----- 0.027 -0.828 ----- RESID 95 (L): ----- 0.094 ----- -0.249 1.782 ----- RESID 97 (K): ----- -0.478 ----- 0.989 -0.079 ----- RESID 98 (Y): -1.741 0.318 ----- -2.776 0.308 -0.498 RESID 99 (Y): 1.462 0.460 ----- -2.020 0.792 -0.669 RESID 100 (E): 3.369 0.359 ----- -1.907 ----- 0.240 RESID 101 (A): 3.936 0.362 ----- -1.427 0.471 0.501 RESID 102 (V): 1.549 0.465 ----- -2.743 0.935 0.941 RESID 103 (K): 5.398 -0.061 ----- 1.234 1.298 1.063 RESID 104 (E): 0.250 -0.045 ----- 0.695 -0.043 0.261 RESID 105 (E): 2.794 0.299 ----- -0.394 0.947 -0.211 RESID 106 (L): -1.098 0.209 ----- -1.029 1.692 -0.032 RESID 107 (D): -2.676 -0.092 ----- 0.756 -0.325 -0.040 RESID 108 (R): 0.936 -0.259 ----- 1.336 -1.313 0.299 RESID 109 (D): 2.486 ----- ----- -0.606 ----- -0.341 RESID 110 (I): 7.901 -0.103 ----- 0.658 0.859 -0.028 RESID 111 (V): 2.147 -0.158 ----- 1.336 -0.767 0.567 RESID 112 (S): ----- 0.293 ----- -0.866 1.399 ----- RESID 114 (N): ----- -0.119 ----- -0.303 -0.512 ----- RESID 115 (N): ----- -0.099 ----- -0.658 -0.327 ----- RESID 116 (A): -1.941 -0.015 ----- 0.628 -0.072 -0.123 RESID 117 (E): 0.120 0.286 ----- -0.499 -0.078 -0.282 DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 100 Average Difference: -0.063 +/- 3.179 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 117 Average Difference: -0.036 +/- 0.404 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: 1.133 ppm Count: 111 Average Difference: -0.233 +/- 1.114 ppm DATA CS_STAT_INFO CB RMS: 1.147 ppm Count: 92 Average Difference: -0.419 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 100 Average Difference: -0.139 +/- 0.574 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.699 -0.364 RESID 2 (A): CA 53.634 53.634 52.430 1.204 RESID 2 (A): CB 19.441 19.441 20.206 -0.765 RESID 3 (M): N 120.791 120.791 121.456 -0.665 RESID 3 (M): HA 4.499 4.499 4.859 -0.360 RESID 3 (M): CA 55.772 55.772 54.062 1.710 RESID 3 (M): CB 32.968 32.968 31.370 1.598 RESID 3 (M): H 8.636 8.636 8.232 0.404 RESID 4 (G): N 109.879 109.879 110.852 -0.973 RESID 4 (G): CA 45.531 45.531 46.679 -1.148 RESID 4 (G): H 8.391 8.391 8.828 -0.437 RESID 5 (N): N 124.309 124.309 118.856 5.453 RESID 5 (N): HA 4.661 4.661 4.452 0.209 RESID 5 (N): CA 53.419 53.419 55.544 -2.125 RESID 5 (N): CB 39.059 39.059 37.548 1.511 RESID 5 (N): H 7.954 7.954 8.336 -0.382 RESID 7 (Y): N 120.088 120.088 118.739 1.349 RESID 7 (Y): HA 4.463 4.463 4.198 0.265 RESID 7 (Y): CA 58.098 58.098 61.379 -3.281 RESID 7 (Y): CB 38.252 38.252 38.907 -0.655 RESID 7 (Y): H 8.013 8.013 7.729 0.284 RESID 8 (K): N 121.766 121.766 117.897 3.869 RESID 8 (K): HA 4.174 4.174 4.003 0.171 RESID 8 (K): CA 56.835 56.835 58.149 -1.314 RESID 8 (K): CB 32.997 32.997 32.817 0.180 RESID 8 (K): H 7.845 7.845 7.780 0.065 RESID 9 (D): N 119.739 119.739 119.789 -0.050 RESID 9 (D): HA 4.477 4.477 4.369 0.108 RESID 9 (D): CA 54.660 54.660 55.796 -1.136 RESID 9 (D): CB 41.100 41.100 41.312 -0.212 RESID 9 (D): H 8.043 8.043 7.740 0.303 RESID 10 (N): N 119.260 119.260 120.568 -1.308 RESID 10 (N): HA 4.875 4.875 4.634 0.241 RESID 10 (N): CA 53.255 53.255 51.527 1.728 RESID 10 (N): CB 39.105 39.105 40.705 -1.600 RESID 10 (N): H 8.174 8.174 8.072 0.102 RESID 11 (A): N 122.869 122.869 121.674 1.195 RESID 11 (A): HA 4.544 4.544 4.114 0.430 RESID 11 (A): CA 52.866 52.866 50.909 1.957 RESID 11 (A): H 8.299 8.299 8.247 0.052 RESID 12 (Y): N 117.351 117.351 117.201 0.150 RESID 12 (Y): HA 5.220 5.220 5.336 -0.116 RESID 12 (Y): CA 57.621 57.621 56.422 1.200 RESID 12 (Y): CB 41.631 41.631 42.402 -0.771 RESID 12 (Y): H 8.340 8.340 8.053 0.287 RESID 13 (I): N 112.184 112.184 115.505 -3.321 RESID 13 (I): HA 5.052 5.052 5.173 -0.121 RESID 13 (I): CA 59.995 59.995 59.306 0.689 RESID 13 (I): CB 40.418 40.418 41.949 -1.531 RESID 13 (I): H 9.216 9.216 8.373 0.843 RESID 14 (Y): N 123.504 123.504 125.869 -2.365 RESID 14 (Y): HA 4.690 4.690 4.978 -0.288 RESID 14 (Y): CA 56.688 56.688 56.967 -0.279 RESID 14 (Y): CB 40.564 40.564 40.681 -0.117 RESID 14 (Y): H 9.086 9.086 9.151 -0.065 RESID 15 (I): N 127.611 127.611 127.385 0.226 RESID 15 (I): HA 4.288 4.288 4.698 -0.410 RESID 15 (I): CA 59.654 59.654 59.669 -0.015 RESID 15 (I): CB 40.260 40.260 39.739 0.521 RESID 15 (I): H 8.448 8.448 8.033 0.415 RESID 16 (G): N 112.660 112.660 111.773 0.887 RESID 16 (G): CA 43.240 43.240 43.895 -0.655 RESID 16 (G): H 9.438 9.438 7.879 1.559 RESID 17 (N): N 114.980 114.980 115.964 -0.984 RESID 17 (N): HA 4.439 4.439 4.367 0.072 RESID 17 (N): CA 53.251 53.251 54.355 -1.104 RESID 17 (N): CB 38.259 38.259 37.844 0.415 RESID 17 (N): H 8.497 8.497 8.442 0.055 RESID 18 (L): N 115.182 115.182 113.145 2.037 RESID 18 (L): HA 4.068 4.068 4.699 -0.631 RESID 18 (L): CA 54.073 54.073 53.233 0.840 RESID 18 (L): CB 42.912 42.912 43.514 -0.602 RESID 18 (L): H 7.859 7.859 7.339 0.520 RESID 19 (N): N 122.392 122.392 118.415 3.977 RESID 19 (N): HA 4.464 4.464 4.724 -0.260 RESID 19 (N): CA 54.087 54.087 53.700 0.387 RESID 19 (N): CB 38.703 38.703 39.039 -0.336 RESID 19 (N): H 8.727 8.727 8.766 -0.039 RESID 20 (R): N 126.283 126.283 125.536 0.747 RESID 20 (R): HA 3.937 3.937 3.962 -0.025 RESID 20 (R): CA 58.719 58.719 58.562 0.157 RESID 20 (R): CB 29.719 29.719 29.829 -0.110 RESID 20 (R): H 8.940 8.940 8.761 0.179 RESID 21 (E): N 117.166 117.166 117.810 -0.644 RESID 21 (E): HA 4.321 4.321 4.129 0.192 RESID 21 (E): CA 56.778 56.778 57.493 -0.716 RESID 21 (E): H 8.867 8.867 8.121 0.746 RESID 22 (L): N 119.643 119.643 120.181 -0.538 RESID 22 (L): HA 4.540 4.540 4.420 0.120 RESID 22 (L): CA 55.505 55.505 54.978 0.527 RESID 22 (L): CB 42.251 42.251 41.511 0.740 RESID 22 (L): H 7.324 7.324 7.435 -0.111 RESID 23 (T): N 114.564 114.564 116.395 -1.831 RESID 23 (T): HA 4.483 4.483 4.522 -0.039 RESID 23 (T): CA 60.155 60.155 60.196 -0.041 RESID 23 (T): CB 73.000 73.000 70.912 2.088 RESID 23 (T): H 9.483 9.483 7.847 1.636 RESID 24 (E): N 120.458 120.458 119.621 0.837 RESID 24 (E): HA 3.604 3.604 3.962 -0.358 RESID 24 (E): CA 62.158 62.158 59.642 2.517 RESID 24 (E): H 10.410 10.410 8.859 1.551 RESID 25 (G): N 105.261 105.261 107.519 -2.258 RESID 25 (G): CA 47.219 47.219 47.004 0.215 RESID 25 (G): H 8.402 8.402 7.888 0.514 RESID 26 (D): N 122.820 122.820 122.826 -0.006 RESID 26 (D): HA 4.515 4.515 4.449 0.066 RESID 26 (D): CA 58.005 58.005 57.144 0.861 RESID 26 (D): CB 41.261 41.261 40.519 0.742 RESID 26 (D): H 7.539 7.539 7.546 -0.007 RESID 27 (I): N 118.686 118.686 120.575 -1.889 RESID 27 (I): HA 3.609 3.609 3.798 -0.189 RESID 27 (I): CA 65.348 65.348 65.239 0.109 RESID 27 (I): CB 37.789 37.789 37.927 -0.138 RESID 27 (I): H 7.832 7.832 7.824 0.008 RESID 28 (L): N 119.737 119.737 120.472 -0.735 RESID 28 (L): HA 3.790 3.790 3.852 -0.062 RESID 28 (L): CA 59.040 59.040 58.529 0.511 RESID 28 (L): CB 42.520 42.520 41.585 0.935 RESID 28 (L): H 8.731 8.731 8.190 0.541 RESID 29 (T): N 119.509 119.509 115.127 4.382 RESID 29 (T): HA 4.045 4.045 3.920 0.125 RESID 29 (T): CA 67.196 67.196 66.790 0.406 RESID 29 (T): CB 69.194 69.194 68.744 0.450 RESID 29 (T): H 8.251 8.251 7.758 0.493 RESID 30 (V): N 117.974 117.974 120.996 -3.022 RESID 30 (V): HA 3.869 3.869 3.789 0.080 RESID 30 (V): CA 65.727 65.727 65.858 -0.131 RESID 30 (V): CB 32.912 32.912 31.815 1.097 RESID 30 (V): H 7.627 7.627 7.782 -0.155 RESID 31 (F): N 113.937 113.937 116.316 -2.379 RESID 31 (F): HA 3.908 3.908 4.718 -0.810 RESID 31 (F): CA 62.044 62.044 59.462 2.583 RESID 31 (F): CB 37.217 37.217 39.399 -2.182 RESID 31 (F): H 8.903 8.903 8.560 0.343 RESID 32 (S): N 118.854 118.854 117.347 1.507 RESID 32 (S): HA 5.405 5.405 3.929 1.476 RESID 32 (S): CA 61.282 61.282 62.436 -1.154 RESID 32 (S): CB 64.055 64.055 62.909 1.146 RESID 32 (S): H 8.024 8.024 8.625 -0.601 RESID 33 (E): N 121.203 121.203 118.178 3.025 RESID 33 (E): HA 2.246 2.246 3.941 -1.695 RESID 33 (E): CA 59.596 59.596 58.006 1.590 RESID 33 (E): H 6.935 6.935 7.906 -0.971 RESID 34 (Y): N 108.039 108.039 119.934 -11.895 RESID 34 (Y): HA 4.953 4.953 4.671 0.282 RESID 34 (Y): CA 57.226 57.226 56.826 0.400 RESID 34 (Y): CB 38.821 38.821 37.862 0.959 RESID 34 (Y): H 6.254 6.254 7.387 -1.133 RESID 35 (G): N 103.601 103.601 107.747 -4.146 RESID 35 (G): CA 44.594 44.594 44.704 -0.110 RESID 35 (G): H 7.247 7.247 7.491 -0.244 RESID 36 (V): N 120.482 120.482 122.654 -2.172 RESID 36 (V): HA 4.537 4.537 3.938 0.599 RESID 36 (V): CA 59.942 59.942 60.876 -0.934 RESID 36 (V): CB 33.989 33.989 33.291 0.698 RESID 36 (V): H 8.549 8.549 7.427 1.122 RESID 37 (P): HA 4.543 4.543 4.533 0.010 RESID 37 (P): CA 62.043 62.043 62.200 -0.157 RESID 37 (P): CB 31.531 31.531 32.405 -0.874 RESID 38 (V): N 118.566 118.566 114.590 3.976 RESID 38 (V): HA 4.439 4.439 4.342 0.097 RESID 38 (V): CA 61.064 61.064 62.243 -1.179 RESID 38 (V): CB 32.842 32.842 32.819 0.022 RESID 38 (V): H 9.099 9.099 8.266 0.833 RESID 39 (D): N 118.912 118.912 119.510 -0.598 RESID 39 (D): HA 4.920 4.920 4.854 0.066 RESID 39 (D): CA 54.860 54.860 53.779 1.081 RESID 39 (D): CB 44.441 44.441 44.943 -0.502 RESID 39 (D): H 7.300 7.300 7.660 -0.360 RESID 40 (V): N 123.365 123.365 121.605 1.760 RESID 40 (V): HA 4.759 4.759 4.488 0.271 RESID 40 (V): CA 61.259 61.259 60.927 0.332 RESID 40 (V): CB 34.464 34.464 34.589 -0.124 RESID 40 (V): H 8.052 8.052 8.489 -0.437 RESID 41 (I): N 127.951 127.951 127.954 -0.003 RESID 41 (I): HA 4.361 4.361 4.309 0.052 RESID 41 (I): CA 60.204 60.204 60.951 -0.747 RESID 41 (I): CB 41.220 41.220 38.574 2.646 RESID 41 (I): H 9.031 9.031 8.481 0.550 RESID 42 (L): N 130.034 130.034 130.264 -0.230 RESID 42 (L): HA 4.415 4.415 4.564 -0.149 RESID 42 (L): CA 53.832 53.832 53.610 0.222 RESID 42 (L): CB 44.353 44.353 41.078 3.275 RESID 42 (L): H 8.935 8.935 8.563 0.372 RESID 43 (S): N 121.977 121.977 120.657 1.320 RESID 43 (S): HA 4.092 4.092 4.629 -0.537 RESID 43 (S): CA 59.298 59.298 58.801 0.497 RESID 43 (S): CB 62.879 62.879 64.575 -1.696 RESID 43 (S): H 8.088 8.088 8.356 -0.268 RESID 44 (R): N 125.852 125.852 121.160 4.692 RESID 44 (R): HA 4.906 4.906 4.754 0.152 RESID 44 (R): CA 54.363 54.363 54.744 -0.381 RESID 44 (R): CB 34.095 34.095 33.697 0.398 RESID 44 (R): H 8.081 8.081 8.360 -0.279 RESID 45 (D): N 123.150 123.150 121.798 1.352 RESID 45 (D): HA 4.425 4.425 4.692 -0.267 RESID 45 (D): CA 54.728 54.728 54.028 0.700 RESID 45 (D): CB 43.318 43.318 42.122 1.196 RESID 45 (D): H 8.594 8.594 8.342 0.252 RESID 46 (E): N 127.786 127.786 125.088 2.698 RESID 46 (E): HA 4.048 4.048 4.047 0.001 RESID 46 (E): CA 59.018 59.018 58.193 0.825 RESID 46 (E): CB 29.870 29.870 29.669 0.201 RESID 46 (E): H 9.250 9.250 8.865 0.385 RESID 47 (N): N 116.105 116.105 116.242 -0.137 RESID 47 (N): HA 4.825 4.825 4.519 0.306 RESID 47 (N): CA 55.321 55.321 55.715 -0.394 RESID 47 (N): CB 39.927 39.927 39.222 0.705 RESID 47 (N): H 8.857 8.857 8.999 -0.142 RESID 48 (T): N 108.395 108.395 111.019 -2.624 RESID 48 (T): HA 4.461 4.461 4.449 0.012 RESID 48 (T): CA 61.883 61.883 62.769 -0.886 RESID 48 (T): CB 71.194 71.194 70.817 0.378 RESID 48 (T): H 8.539 8.539 7.586 0.953 RESID 49 (G): N 110.910 110.910 111.915 -1.005 RESID 49 (G): CA 45.706 45.706 45.654 0.053 RESID 49 (G): H 8.293 8.293 8.390 -0.097 RESID 50 (E): N 120.328 120.328 119.271 1.057 RESID 50 (E): HA 4.162 4.162 4.600 -0.438 RESID 50 (E): CA 56.540 56.540 55.569 0.971 RESID 50 (E): CB 30.948 30.948 30.128 0.820 RESID 50 (E): H 7.854 7.854 7.872 -0.018 RESID 51 (S): N 117.235 117.235 112.205 5.030 RESID 51 (S): HA 4.391 4.391 4.739 -0.348 RESID 51 (S): CA 58.361 58.361 56.914 1.447 RESID 51 (S): CB 64.438 64.438 66.176 -1.738 RESID 51 (S): H 8.950 8.950 7.557 1.393 RESID 52 (Q): N 122.996 122.996 120.561 2.435 RESID 52 (Q): HA 4.516 4.516 3.921 0.595 RESID 52 (Q): CA 55.406 55.406 55.783 -0.377 RESID 52 (Q): CB 29.624 29.624 28.270 1.354 RESID 52 (Q): H 8.929 8.929 8.442 0.487 RESID 53 (G): N 106.139 106.139 107.542 -1.403 RESID 53 (G): CA 46.434 46.434 44.868 1.566 RESID 53 (G): H 8.876 8.876 8.404 0.472 RESID 54 (F): N 112.294 112.294 114.803 -2.509 RESID 54 (F): HA 5.436 5.436 5.380 0.056 RESID 54 (F): CA 55.464 55.464 54.411 1.053 RESID 54 (F): CB 41.207 41.207 41.029 0.178 RESID 54 (F): H 6.938 6.938 6.451 0.487 RESID 55 (A): N 121.935 121.935 122.776 -0.841 RESID 55 (A): HA 5.051 5.051 4.549 0.502 RESID 55 (A): CA 49.517 49.517 51.337 -1.820 RESID 55 (A): CB 24.966 24.966 22.373 2.593 RESID 55 (A): H 9.098 9.098 8.048 1.050 RESID 56 (Y): N 114.799 114.799 117.182 -2.383 RESID 56 (Y): HA 5.652 5.652 5.667 -0.015 RESID 56 (Y): CA 56.128 56.128 56.584 -0.456 RESID 56 (Y): CB 42.405 42.405 41.909 0.496 RESID 56 (Y): H 8.572 8.572 8.117 0.455 RESID 57 (L): N 123.129 123.129 121.923 1.206 RESID 57 (L): HA 5.100 5.100 4.671 0.429 RESID 57 (L): CA 54.552 54.552 54.251 0.301 RESID 57 (L): H 8.600 8.600 8.482 0.118 RESID 58 (K): N 126.556 126.556 124.637 1.919 RESID 58 (K): HA 4.553 4.553 4.406 0.147 RESID 58 (K): CA 54.518 54.518 54.702 -0.184 RESID 58 (K): CB 36.254 36.254 34.540 1.714 RESID 58 (K): H 8.389 8.389 8.145 0.244 RESID 59 (Y): N 126.761 126.761 126.629 0.132 RESID 59 (Y): HA 5.061 5.061 4.600 0.461 RESID 59 (Y): CA 58.271 58.271 56.067 2.204 RESID 59 (Y): H 9.035 9.035 8.511 0.524 RESID 60 (E): N 120.097 120.097 123.897 -3.800 RESID 60 (E): HA 3.890 3.890 3.867 0.023 RESID 60 (E): CA 59.244 59.244 57.953 1.292 RESID 60 (E): CB 31.145 31.145 29.879 1.266 RESID 60 (E): H 8.796 8.796 8.591 0.205 RESID 61 (D): N 117.697 117.697 117.099 0.598 RESID 61 (D): HA 4.842 4.842 4.478 0.364 RESID 61 (D): CA 51.550 51.550 54.193 -2.643 RESID 61 (D): CB 43.258 43.258 40.693 2.565 RESID 61 (D): H 8.006 8.006 6.822 1.184 RESID 62 (Q): N 126.321 126.321 122.520 3.801 RESID 62 (Q): HA 4.223 4.223 4.087 0.136 RESID 62 (Q): CA 58.637 58.637 58.477 0.160 RESID 62 (Q): CB 27.994 27.994 29.075 -1.081 RESID 62 (Q): H 9.053 9.053 8.632 0.421 RESID 63 (R): N 121.086 121.086 119.421 1.665 RESID 63 (R): HA 3.654 3.654 4.131 -0.477 RESID 63 (R): CA 58.971 58.971 59.003 -0.032 RESID 63 (R): H 8.960 8.960 8.512 0.448 RESID 64 (S): N 114.891 114.891 114.768 0.123 RESID 64 (S): HA 3.704 3.704 4.437 -0.733 RESID 64 (S): CA 63.589 63.589 61.782 1.808 RESID 64 (S): H 8.143 8.143 8.497 -0.354 RESID 65 (T): N 111.019 111.019 116.414 -5.395 RESID 65 (T): HA 3.765 3.765 4.207 -0.442 RESID 65 (T): CA 66.198 66.198 65.611 0.587 RESID 65 (T): CB 68.461 68.461 68.314 0.147 RESID 65 (T): H 7.633 7.633 7.812 -0.179 RESID 66 (I): N 123.242 123.242 122.008 1.234 RESID 66 (I): HA 3.673 3.673 3.775 -0.102 RESID 66 (I): CA 64.506 64.506 64.676 -0.170 RESID 66 (I): CB 38.668 38.668 37.679 0.989 RESID 66 (I): H 6.648 6.648 7.485 -0.837 RESID 67 (L): N 113.375 113.375 119.921 -6.546 RESID 67 (L): HA 3.627 3.627 3.914 -0.287 RESID 67 (L): CA 57.678 57.678 58.475 -0.797 RESID 67 (L): CB 41.866 41.866 41.339 0.527 RESID 67 (L): H 6.899 6.899 7.771 -0.872 RESID 68 (A): N 120.327 120.327 120.934 -0.607 RESID 68 (A): HA 3.406 3.406 3.556 -0.150 RESID 68 (A): CA 55.643 55.643 54.945 0.698 RESID 68 (A): CB 19.395 19.395 17.971 1.424 RESID 68 (A): H 8.201 8.201 7.544 0.657 RESID 69 (V): N 118.977 118.977 119.013 -0.036 RESID 69 (V): HA 3.221 3.221 3.457 -0.236 RESID 69 (V): CA 67.039 67.039 67.145 -0.106 RESID 69 (V): CB 31.896 31.896 31.815 0.081 RESID 69 (V): H 8.235 8.235 7.638 0.597 RESID 70 (D): N 116.894 116.894 117.954 -1.060 RESID 70 (D): HA 3.941 3.941 4.377 -0.436 RESID 70 (D): CA 57.576 57.576 56.434 1.142 RESID 70 (D): CB 39.037 39.037 40.523 -1.486 RESID 70 (D): H 8.152 8.152 7.701 0.451 RESID 71 (N): N 110.936 110.936 116.634 -5.698 RESID 71 (N): HA 5.009 5.009 4.416 0.593 RESID 71 (N): CA 55.710 55.710 54.421 1.289 RESID 71 (N): CB 42.091 42.091 39.115 2.976 RESID 71 (N): H 7.562 7.562 7.752 -0.190 RESID 72 (L): N 116.460 116.460 117.182 -0.722 RESID 72 (L): HA 4.686 4.686 4.400 0.286 RESID 72 (L): CA 54.411 54.411 53.998 0.413 RESID 72 (L): CB 42.477 42.477 41.262 1.215 RESID 72 (L): H 8.406 8.406 7.800 0.606 RESID 73 (N): N 118.618 118.618 119.830 -1.212 RESID 73 (N): HA 4.419 4.419 4.678 -0.259 RESID 73 (N): CA 56.716 56.716 54.258 2.458 RESID 73 (N): CB 39.452 39.452 38.552 0.900 RESID 73 (N): H 6.956 6.956 7.839 -0.883 RESID 74 (G): N 116.095 116.095 114.804 1.291 RESID 74 (G): CA 45.912 45.912 45.463 0.449 RESID 74 (G): H 9.379 9.379 8.284 1.095 RESID 75 (F): N 123.354 123.354 121.823 1.531 RESID 75 (F): HA 4.311 4.311 4.376 -0.065 RESID 75 (F): CA 58.979 58.979 57.720 1.259 RESID 75 (F): CB 41.709 41.709 39.677 2.032 RESID 75 (F): H 8.211 8.211 7.227 0.984 RESID 76 (K): N 127.267 127.267 127.263 0.004 RESID 76 (K): HA 4.598 4.598 4.444 0.154 RESID 76 (K): CA 56.529 56.529 55.752 0.777 RESID 76 (K): CB 33.073 33.073 32.331 0.742 RESID 76 (K): H 7.648 7.648 7.858 -0.210 RESID 77 (I): N 121.576 121.576 124.459 -2.883 RESID 77 (I): HA 4.406 4.406 4.064 0.342 RESID 77 (I): CA 60.214 60.214 61.228 -1.014 RESID 77 (I): CB 40.048 40.048 39.644 0.404 RESID 77 (I): H 8.100 8.100 8.953 -0.853 RESID 78 (G): CA 47.118 47.118 45.192 1.926 RESID 79 (G): CA 45.171 45.171 44.805 0.366 RESID 80 (R): N 119.377 119.377 121.033 -1.656 RESID 80 (R): HA 4.650 4.650 4.701 -0.051 RESID 80 (R): CA 54.849 54.849 54.318 0.531 RESID 80 (R): CB 33.411 33.411 33.476 -0.065 RESID 80 (R): H 7.379 7.379 7.337 0.042 RESID 81 (A): N 126.782 126.782 125.005 1.777 RESID 81 (A): HA 4.137 4.137 4.982 -0.845 RESID 81 (A): CA 51.454 51.454 51.006 0.448 RESID 81 (A): CB 19.131 19.131 19.986 -0.855 RESID 81 (A): H 8.734 8.734 8.393 0.341 RESID 82 (L): N 125.769 125.769 123.514 2.255 RESID 82 (L): HA 4.390 4.390 4.367 0.023 RESID 82 (L): CA 56.196 56.196 55.591 0.605 RESID 82 (L): CB 43.362 43.362 43.575 -0.213 RESID 82 (L): H 8.736 8.736 8.146 0.590 RESID 83 (K): N 123.851 123.851 124.082 -0.231 RESID 83 (K): HA 5.005 5.005 4.735 0.270 RESID 83 (K): CA 54.790 54.790 54.967 -0.177 RESID 83 (K): CB 34.212 34.212 33.362 0.850 RESID 83 (K): H 7.838 7.838 8.366 -0.528 RESID 84 (I): N 125.629 125.629 126.538 -0.909 RESID 84 (I): HA 5.576 5.576 5.116 0.460 RESID 84 (I): CA 58.513 58.513 58.747 -0.234 RESID 84 (I): CB 40.310 40.310 38.005 2.305 RESID 84 (I): H 8.727 8.727 8.510 0.217 RESID 85 (D): N 124.427 124.427 126.340 -1.913 RESID 85 (D): HA 5.094 5.094 4.812 0.282 RESID 85 (D): CA 52.697 52.697 52.744 -0.047 RESID 85 (D): CB 45.574 45.574 44.114 1.460 RESID 85 (D): H 8.960 8.960 8.407 0.553 RESID 86 (H): N 121.356 121.356 120.858 0.498 RESID 86 (H): HA 4.635 4.635 5.073 -0.438 RESID 86 (H): CA 58.158 58.158 57.514 0.644 RESID 86 (H): CB 31.368 31.368 31.521 -0.153 RESID 86 (H): H 8.783 8.783 8.736 0.047 RESID 87 (T): N 114.331 114.331 112.924 1.407 RESID 87 (T): HA 4.691 4.691 4.718 -0.027 RESID 87 (T): CA 60.890 60.890 61.712 -0.822 RESID 87 (T): CB 70.215 70.215 71.164 -0.949 RESID 87 (T): H 8.032 8.032 9.132 -1.100 RESID 88 (F): N 118.673 118.673 118.901 -0.228 RESID 88 (F): HA 4.305 4.305 4.295 0.010 RESID 88 (F): CA 58.926 58.926 59.592 -0.666 RESID 88 (F): CB 39.673 39.673 37.241 2.432 RESID 88 (F): H 8.233 8.233 7.932 0.301 RESID 89 (Y): N 124.182 124.182 117.360 6.822 RESID 89 (Y): HA 4.193 4.193 4.476 -0.283 RESID 89 (Y): CA 58.510 58.510 56.993 1.517 RESID 89 (Y): CB 39.993 39.993 39.332 0.661 RESID 89 (Y): H 8.246 8.246 7.538 0.708 RESID 90 (R): N 125.111 125.111 125.532 -0.421 RESID 90 (R): HA 4.219 4.219 4.203 0.016 RESID 90 (R): CA 52.511 52.511 53.221 -0.709 RESID 90 (R): CB 31.298 31.298 29.403 1.895 RESID 90 (R): H 7.223 7.223 8.378 -1.155 RESID 91 (P): HA 4.028 4.028 4.060 -0.032 RESID 91 (P): CA 62.759 62.759 63.628 -0.869 RESID 91 (P): CB 32.074 32.074 31.838 0.236 RESID 94 (S): HA 4.466 4.466 4.500 -0.034 RESID 94 (S): CA 58.273 58.273 57.866 0.407 RESID 94 (S): CB 63.656 63.656 64.731 -1.075 RESID 95 (L): HA 4.369 4.369 4.566 -0.197 RESID 95 (L): CA 55.482 55.482 53.880 1.602 RESID 95 (L): CB 42.350 42.350 41.021 1.329 RESID 97 (K): HA 4.197 4.197 3.841 0.356 RESID 97 (K): CA 56.923 56.923 58.200 -1.277 RESID 97 (K): CB 32.936 32.936 32.298 0.638 RESID 98 (Y): N 120.486 120.486 116.650 3.836 RESID 98 (Y): HA 4.477 4.477 3.751 0.726 RESID 98 (Y): CA 58.249 58.249 58.378 -0.129 RESID 98 (Y): CB 38.659 38.659 39.566 -0.907 RESID 98 (Y): H 7.979 7.979 7.264 0.715 RESID 99 (Y): N 120.784 120.784 117.247 3.537 RESID 99 (Y): HA 4.455 4.455 4.681 -0.226 RESID 99 (Y): CA 58.281 58.281 58.313 -0.032 RESID 99 (Y): CB 38.902 38.902 38.958 -0.056 RESID 99 (Y): H 7.918 7.918 8.245 -0.327 RESID 100 (E): N 122.033 122.033 122.217 -0.184 RESID 100 (E): HA 4.171 4.171 4.513 -0.342 RESID 100 (E): CA 56.766 56.766 56.049 0.717 RESID 100 (E): H 8.055 8.055 8.856 -0.801 RESID 101 (A): N 124.629 124.629 121.115 3.514 RESID 101 (A): HA 4.283 4.283 4.827 -0.544 RESID 101 (A): CA 52.795 52.795 52.199 0.596 RESID 101 (A): CB 19.150 19.150 18.593 0.557 RESID 101 (A): H 8.040 8.040 8.143 -0.103 RESID 102 (V): N 119.031 119.031 111.609 7.422 RESID 102 (V): HA 4.039 4.039 4.227 -0.188 RESID 102 (V): CA 62.675 62.675 62.215 0.460 RESID 102 (V): CB 32.610 32.610 32.904 -0.294 RESID 102 (V): H 7.960 7.960 7.700 0.260 RESID 103 (K): N 124.562 124.562 119.717 4.845 RESID 103 (K): HA 4.258 4.258 4.630 -0.372 RESID 103 (K): CA 56.797 56.797 55.236 1.561 RESID 103 (K): CB 33.012 33.012 30.704 2.308 RESID 103 (K): H 8.207 8.207 8.128 0.079 RESID 104 (E): N 121.722 121.722 116.419 5.303 RESID 104 (E): HA 4.263 4.263 3.881 0.382 RESID 104 (E): CA 57.034 57.034 57.260 -0.225 RESID 104 (E): CB 30.351 30.351 28.462 1.889 RESID 104 (E): H 8.325 8.325 7.939 0.386 RESID 105 (E): N 121.479 121.479 116.410 5.069 RESID 105 (E): HA 4.264 4.264 4.109 0.155 RESID 105 (E): CA 56.802 56.802 58.352 -1.550 RESID 105 (E): CB 30.351 30.351 29.112 1.239 RESID 105 (E): H 8.288 8.288 8.294 -0.006 RESID 106 (L): N 122.549 122.549 123.034 -0.485 RESID 106 (L): HA 4.316 4.316 4.377 -0.061 RESID 106 (L): CA 55.545 55.545 54.432 1.113 RESID 106 (L): CB 42.538 42.538 41.493 1.045 RESID 106 (L): H 8.154 8.154 8.249 -0.095 RESID 107 (D): N 120.656 120.656 122.089 -1.433 RESID 107 (D): HA 4.587 4.587 4.700 -0.113 RESID 107 (D): CA 54.715 54.715 53.718 0.997 RESID 107 (D): CB 41.125 41.125 39.649 1.476 RESID 107 (D): H 8.273 8.273 8.141 0.132 RESID 108 (R): N 120.710 120.710 120.081 0.629 RESID 108 (R): HA 4.272 4.272 4.523 -0.251 RESID 108 (R): CA 56.778 56.778 55.593 1.185 RESID 108 (R): CB 30.835 30.835 31.181 -0.346 RESID 108 (R): H 8.041 8.041 7.751 0.290 RESID 109 (D): N 120.647 120.647 121.265 -0.618 RESID 109 (D): CA 54.862 54.862 54.155 0.707 RESID 109 (D): H 8.331 8.331 8.328 0.003 RESID 110 (I): N 120.220 120.220 115.083 5.137 RESID 110 (I): HA 4.140 4.140 3.863 0.277 RESID 110 (I): CA 61.760 61.760 63.765 -2.005 RESID 110 (I): CB 38.643 38.643 37.393 1.250 RESID 110 (I): H 7.910 7.910 7.885 0.025 RESID 111 (V): N 122.698 122.698 117.488 5.210 RESID 111 (V): HA 4.095 4.095 3.798 0.297 RESID 111 (V): CA 62.982 62.982 64.823 -1.841 RESID 111 (V): CB 32.438 32.438 30.787 1.651 RESID 111 (V): H 8.018 8.018 7.948 0.070 RESID 112 (S): HA 4.439 4.439 4.241 0.198 RESID 112 (S): CA 58.581 58.581 60.746 -2.165 RESID 112 (S): CB 63.717 63.717 63.445 0.272 RESID 114 (N): HA 4.690 4.690 4.568 0.122 RESID 114 (N): CA 53.462 53.462 54.313 -0.851 RESID 114 (N): CB 39.073 39.073 38.265 0.808 RESID 115 (N): HA 4.690 4.690 4.346 0.344 RESID 115 (N): CA 53.476 53.476 54.294 -0.817 RESID 115 (N): CB 39.073 39.073 37.078 1.995 RESID 116 (A): N 123.691 123.691 119.987 3.704 RESID 116 (A): HA 4.355 4.355 4.109 0.246 RESID 116 (A): CA 52.748 52.748 53.870 -1.123 RESID 116 (A): CB 19.559 19.559 19.480 0.080 RESID 116 (A): H 8.144 8.144 7.649 0.495 RESID 117 (E): N 120.174 120.174 119.036 1.138 RESID 117 (E): HA 4.284 4.284 4.379 -0.095 RESID 117 (E): CA 56.731 56.731 56.218 0.513 RESID 117 (E): CB 29.944 29.944 30.051 -0.107 RESID 117 (E): H 8.234 8.234 8.340 -0.106 N HA C CA CB H RESID 3 (M): -0.665 -0.360 ----- 1.710 1.598 0.404 RESID 4 (G): -0.973 ----- ----- -1.148 ----- -0.437 RESID 5 (N): 5.453 0.209 ----- -2.125 1.511 -0.382 RESID 7 (Y): 1.349 0.265 ----- -3.281 -0.655 0.284 RESID 8 (K): 3.869 0.171 ----- -1.314 0.180 0.065 RESID 9 (D): -0.050 0.108 ----- -1.136 -0.212 0.303 RESID 10 (N): -1.308 0.241 ----- 1.728 -1.600 0.102 RESID 11 (A): 1.195 0.430 ----- 1.957 ----- 0.052 RESID 12 (Y): 0.150 -0.116 ----- 1.200 -0.771 0.287 RESID 13 (I): -3.321 -0.121 ----- 0.689 -1.531 0.843 RESID 14 (Y): -2.365 -0.288 ----- -0.279 -0.117 -0.065 RESID 15 (I): 0.226 -0.410 ----- -0.015 0.521 0.415 RESID 16 (G): 0.887 ----- ----- -0.655 ----- 1.559 RESID 17 (N): -0.984 0.072 ----- -1.104 0.415 0.055 RESID 18 (L): 2.037 -0.631 ----- 0.840 -0.602 0.520 RESID 19 (N): 3.977 -0.260 ----- 0.387 -0.336 -0.039 RESID 20 (R): 0.747 -0.025 ----- 0.157 -0.110 0.179 RESID 21 (E): -0.644 0.192 ----- -0.716 ----- 0.746 RESID 22 (L): -0.538 0.120 ----- 0.527 0.740 -0.111 RESID 23 (T): -1.831 -0.039 ----- -0.041 2.088 1.636 RESID 24 (E): 0.837 -0.358 ----- 2.517 ----- 1.551 RESID 25 (G): -2.258 ----- ----- 0.215 ----- 0.514 RESID 26 (D): -0.006 0.066 ----- 0.861 0.742 -0.007 RESID 27 (I): -1.889 -0.189 ----- 0.109 -0.138 0.008 RESID 28 (L): -0.735 -0.062 ----- 0.511 0.935 0.541 RESID 29 (T): 4.382 0.125 ----- 0.406 0.450 0.493 RESID 30 (V): -3.022 0.080 ----- -0.131 1.097 -0.155 RESID 31 (F): -2.379 -0.810 ----- 2.583 -2.182 0.343 RESID 32 (S): 1.507 1.476 ----- -1.154 1.146 -0.601 RESID 33 (E): 3.025 -1.695 ----- 1.590 ----- -0.971 RESID 34 (Y): -11.895 0.282 ----- 0.400 0.959 -1.133 RESID 35 (G): -4.146 ----- ----- -0.110 ----- -0.244 RESID 36 (V): -2.172 0.599 ----- -0.934 0.698 1.122 RESID 37 (P): ----- 0.010 ----- -0.157 -0.874 ----- RESID 38 (V): 3.976 0.097 ----- -1.179 0.022 0.833 RESID 39 (D): -0.598 0.066 ----- 1.081 -0.502 -0.360 RESID 40 (V): 1.760 0.271 ----- 0.332 -0.124 -0.437 RESID 41 (I): -0.003 0.052 ----- -0.747 2.646 0.550 RESID 42 (L): -0.230 -0.149 ----- 0.222 3.275 0.372 RESID 43 (S): 1.320 -0.537 ----- 0.497 -1.696 -0.268 RESID 44 (R): 4.692 0.152 ----- -0.381 0.398 -0.279 RESID 45 (D): 1.352 -0.267 ----- 0.700 1.196 0.252 RESID 46 (E): 2.698 0.001 ----- 0.825 0.201 0.385 RESID 47 (N): -0.137 0.306 ----- -0.394 0.705 -0.142 RESID 48 (T): -2.624 0.012 ----- -0.886 0.378 0.953 RESID 49 (G): -1.005 ----- ----- 0.053 ----- -0.097 RESID 50 (E): 1.057 -0.438 ----- 0.971 0.820 -0.018 RESID 51 (S): 5.030 -0.348 ----- 1.447 -1.738 1.393 RESID 52 (Q): 2.435 0.595 ----- -0.377 1.354 0.487 RESID 53 (G): -1.403 ----- ----- 1.566 ----- 0.472 RESID 54 (F): -2.509 0.056 ----- 1.053 0.178 0.487 RESID 55 (A): -0.841 0.502 ----- -1.820 2.593 1.050 RESID 56 (Y): -2.383 -0.015 ----- -0.456 0.496 0.455 RESID 57 (L): 1.206 0.429 ----- 0.301 ----- 0.118 RESID 58 (K): 1.919 0.147 ----- -0.184 1.714 0.244 RESID 59 (Y): 0.132 0.461 ----- 2.204 ----- 0.524 RESID 60 (E): -3.800 0.023 ----- 1.292 1.266 0.205 RESID 61 (D): 0.598 0.364 ----- -2.643 2.565 1.184 RESID 62 (Q): 3.801 0.136 ----- 0.160 -1.081 0.421 RESID 63 (R): 1.665 -0.477 ----- -0.032 ----- 0.448 RESID 64 (S): 0.123 -0.733 ----- 1.808 ----- -0.354 RESID 65 (T): -5.395 -0.442 ----- 0.587 0.147 -0.179 RESID 66 (I): 1.234 -0.102 ----- -0.170 0.989 -0.837 RESID 67 (L): -6.546 -0.287 ----- -0.797 0.527 -0.872 RESID 68 (A): -0.607 -0.150 ----- 0.698 1.424 0.657 RESID 69 (V): -0.036 -0.236 ----- -0.106 0.081 0.597 RESID 70 (D): -1.060 -0.436 ----- 1.142 -1.486 0.451 RESID 71 (N): -5.698 0.593 ----- 1.289 2.976 -0.190 RESID 72 (L): -0.722 0.286 ----- 0.413 1.215 0.606 RESID 73 (N): -1.212 -0.259 ----- 2.458 0.900 -0.883 RESID 74 (G): 1.291 ----- ----- 0.449 ----- 1.095 RESID 75 (F): 1.531 -0.065 ----- 1.259 2.032 0.984 RESID 76 (K): 0.004 0.154 ----- 0.777 0.742 -0.210 RESID 77 (I): -2.883 0.342 ----- -1.014 0.404 -0.853 RESID 78 (G): ----- ----- ----- 1.926 ----- ----- RESID 79 (G): ----- ----- ----- 0.366 ----- ----- RESID 80 (R): -1.656 -0.051 ----- 0.531 -0.065 0.042 RESID 81 (A): 1.777 -0.845 ----- 0.448 -0.855 0.341 RESID 82 (L): 2.255 0.023 ----- 0.605 -0.213 0.590 RESID 83 (K): -0.231 0.270 ----- -0.177 0.850 -0.528 RESID 84 (I): -0.909 0.460 ----- -0.234 2.305 0.217 RESID 85 (D): -1.913 0.282 ----- -0.047 1.460 0.553 RESID 86 (H): 0.498 -0.438 ----- 0.644 -0.153 0.047 RESID 87 (T): 1.407 -0.027 ----- -0.822 -0.949 -1.100 RESID 88 (F): -0.228 0.010 ----- -0.666 2.432 0.301 RESID 89 (Y): 6.822 -0.283 ----- 1.517 0.661 0.708 RESID 90 (R): -0.421 0.016 ----- -0.709 1.895 -1.155 RESID 91 (P): ----- -0.032 ----- -0.869 0.236 ----- RESID 94 (S): ----- -0.034 ----- 0.407 -1.075 ----- RESID 95 (L): ----- -0.197 ----- 1.602 1.329 ----- RESID 97 (K): ----- 0.356 ----- -1.277 0.638 ----- RESID 98 (Y): 3.836 0.726 ----- -0.129 -0.907 0.715 RESID 99 (Y): 3.537 -0.226 ----- -0.032 -0.056 -0.327 RESID 100 (E): -0.184 -0.342 ----- 0.717 ----- -0.801 RESID 101 (A): 3.514 -0.544 ----- 0.596 0.557 -0.103 RESID 102 (V): 7.422 -0.188 ----- 0.460 -0.294 0.260 RESID 103 (K): 4.845 -0.372 ----- 1.561 2.308 0.079 RESID 104 (E): 5.303 0.382 ----- -0.225 1.889 0.386 RESID 105 (E): 5.069 0.155 ----- -1.550 1.239 -0.006 RESID 106 (L): -0.485 -0.061 ----- 1.113 1.045 -0.095 RESID 107 (D): -1.433 -0.113 ----- 0.997 1.476 0.132 RESID 108 (R): 0.629 -0.251 ----- 1.185 -0.346 0.290 RESID 109 (D): -0.618 ----- ----- 0.707 ----- 0.003 RESID 110 (I): 5.137 0.277 ----- -2.005 1.250 0.025 RESID 111 (V): 5.210 0.297 ----- -1.841 1.651 0.070 RESID 112 (S): ----- 0.198 ----- -2.165 0.272 ----- RESID 114 (N): ----- 0.122 ----- -0.851 0.808 ----- RESID 115 (N): ----- 0.344 ----- -0.817 1.995 ----- RESID 116 (A): 3.704 0.246 ----- -1.123 0.080 0.495 RESID 117 (E): 1.138 -0.095 ----- 0.513 -0.107 -0.106 DATA CS_STAT_INFO N RMS: 2.978 ppm Count: 100 Average Difference: -0.406 +/- 2.965 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 117 Average Difference: -0.015 +/- 0.403 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: 1.130 ppm Count: 111 Average Difference: -0.163 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 92 Average Difference: -0.534 +/- 1.143 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 100 Average Difference: -0.182 +/- 0.580 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.427 -0.092 RESID 2 (A): CA 53.634 53.634 54.367 -0.734 RESID 2 (A): CB 19.441 19.441 16.758 2.683 RESID 3 (M): N 120.791 120.791 118.204 2.587 RESID 3 (M): HA 4.499 4.499 4.774 -0.275 RESID 3 (M): CA 55.772 55.772 55.125 0.647 RESID 3 (M): CB 32.968 32.968 34.372 -1.404 RESID 3 (M): H 8.636 8.636 7.834 0.802 RESID 4 (G): N 109.879 109.879 108.914 0.965 RESID 4 (G): CA 45.531 45.531 44.943 0.588 RESID 4 (G): H 8.391 8.391 8.350 0.041 RESID 5 (N): N 124.309 124.309 118.214 6.095 RESID 5 (N): HA 4.661 4.661 4.910 -0.249 RESID 5 (N): CA 53.419 53.419 53.596 -0.178 RESID 5 (N): CB 39.059 39.059 41.103 -2.045 RESID 5 (N): H 7.954 7.954 8.880 -0.926 RESID 7 (Y): N 120.088 120.088 120.722 -0.634 RESID 7 (Y): HA 4.463 4.463 4.518 -0.055 RESID 7 (Y): CA 58.098 58.098 57.939 0.159 RESID 7 (Y): CB 38.252 38.252 39.142 -0.890 RESID 7 (Y): H 8.013 8.013 7.861 0.152 RESID 8 (K): N 121.766 121.766 123.254 -1.488 RESID 8 (K): HA 4.174 4.174 4.494 -0.320 RESID 8 (K): CA 56.835 56.835 56.029 0.806 RESID 8 (K): CB 32.997 32.997 33.437 -0.440 RESID 8 (K): H 7.845 7.845 8.443 -0.598 RESID 9 (D): N 119.739 119.739 120.883 -1.144 RESID 9 (D): HA 4.477 4.477 4.706 -0.229 RESID 9 (D): CA 54.660 54.660 54.734 -0.074 RESID 9 (D): CB 41.100 41.100 41.817 -0.717 RESID 9 (D): H 8.043 8.043 8.757 -0.714 RESID 10 (N): N 119.260 119.260 118.973 0.287 RESID 10 (N): HA 4.875 4.875 4.792 0.083 RESID 10 (N): CA 53.255 53.255 53.451 -0.196 RESID 10 (N): CB 39.105 39.105 39.649 -0.544 RESID 10 (N): H 8.174 8.174 8.033 0.141 RESID 11 (A): N 122.869 122.869 125.915 -3.046 RESID 11 (A): HA 4.544 4.544 4.594 -0.050 RESID 11 (A): CA 52.866 52.866 51.612 1.254 RESID 11 (A): H 8.299 8.299 8.548 -0.249 RESID 12 (Y): N 117.351 117.351 120.136 -2.785 RESID 12 (Y): HA 5.220 5.220 5.667 -0.447 RESID 12 (Y): CA 57.621 57.621 56.410 1.211 RESID 12 (Y): CB 41.631 41.631 43.542 -1.911 RESID 12 (Y): H 8.340 8.340 8.140 0.200 RESID 13 (I): N 112.184 112.184 115.108 -2.924 RESID 13 (I): HA 5.052 5.052 5.073 -0.021 RESID 13 (I): CA 59.995 59.995 59.503 0.492 RESID 13 (I): CB 40.418 40.418 41.948 -1.530 RESID 13 (I): H 9.216 9.216 8.519 0.697 RESID 14 (Y): N 123.504 123.504 126.403 -2.899 RESID 14 (Y): HA 4.690 4.690 5.006 -0.316 RESID 14 (Y): CA 56.688 56.688 56.874 -0.186 RESID 14 (Y): CB 40.564 40.564 40.198 0.366 RESID 14 (Y): H 9.086 9.086 9.183 -0.097 RESID 15 (I): N 127.611 127.611 129.036 -1.425 RESID 15 (I): HA 4.288 4.288 4.965 -0.677 RESID 15 (I): CA 59.654 59.654 59.938 -0.284 RESID 15 (I): CB 40.260 40.260 39.105 1.155 RESID 15 (I): H 8.448 8.448 7.246 1.202 RESID 16 (G): N 112.660 112.660 111.755 0.905 RESID 16 (G): CA 43.240 43.240 43.190 0.050 RESID 16 (G): H 9.438 9.438 8.833 0.605 RESID 17 (N): N 114.980 114.980 115.150 -0.170 RESID 17 (N): HA 4.439 4.439 4.384 0.055 RESID 17 (N): CA 53.251 53.251 53.977 -0.726 RESID 17 (N): CB 38.259 38.259 37.023 1.236 RESID 17 (N): H 8.497 8.497 8.874 -0.377 RESID 18 (L): N 115.182 115.182 115.645 -0.463 RESID 18 (L): HA 4.068 4.068 4.591 -0.523 RESID 18 (L): CA 54.073 54.073 53.729 0.344 RESID 18 (L): CB 42.912 42.912 42.657 0.254 RESID 18 (L): H 7.859 7.859 7.817 0.042 RESID 19 (N): N 122.392 122.392 118.795 3.597 RESID 19 (N): HA 4.464 4.464 4.703 -0.239 RESID 19 (N): CA 54.087 54.087 52.566 1.521 RESID 19 (N): CB 38.703 38.703 39.382 -0.679 RESID 19 (N): H 8.727 8.727 8.530 0.197 RESID 20 (R): N 126.283 126.283 122.806 3.477 RESID 20 (R): HA 3.937 3.937 4.094 -0.157 RESID 20 (R): CA 58.719 58.719 58.705 0.014 RESID 20 (R): CB 29.719 29.719 30.128 -0.409 RESID 20 (R): H 8.940 8.940 8.583 0.357 RESID 21 (E): N 117.166 117.166 118.938 -1.772 RESID 21 (E): HA 4.321 4.321 4.105 0.216 RESID 21 (E): CA 56.778 56.778 57.226 -0.448 RESID 21 (E): H 8.867 8.867 7.861 1.006 RESID 22 (L): N 119.643 119.643 120.529 -0.886 RESID 22 (L): HA 4.540 4.540 4.243 0.297 RESID 22 (L): CA 55.505 55.505 55.562 -0.057 RESID 22 (L): CB 42.251 42.251 41.649 0.602 RESID 22 (L): H 7.324 7.324 7.632 -0.308 RESID 23 (T): N 114.564 114.564 117.190 -2.626 RESID 23 (T): HA 4.483 4.483 4.533 -0.050 RESID 23 (T): CA 60.155 60.155 60.011 0.144 RESID 23 (T): CB 73.000 73.000 71.188 1.812 RESID 23 (T): H 9.483 9.483 8.061 1.422 RESID 24 (E): N 120.458 120.458 120.522 -0.064 RESID 24 (E): HA 3.604 3.604 3.982 -0.378 RESID 24 (E): CA 62.158 62.158 60.330 1.828 RESID 24 (E): H 10.410 10.410 8.896 1.514 RESID 25 (G): N 105.261 105.261 106.562 -1.301 RESID 25 (G): CA 47.219 47.219 46.987 0.232 RESID 25 (G): H 8.402 8.402 8.334 0.068 RESID 26 (D): N 122.820 122.820 123.157 -0.337 RESID 26 (D): HA 4.515 4.515 4.425 0.090 RESID 26 (D): CA 58.005 58.005 57.311 0.694 RESID 26 (D): CB 41.261 41.261 40.478 0.783 RESID 26 (D): H 7.539 7.539 7.588 -0.049 RESID 27 (I): N 118.686 118.686 120.446 -1.760 RESID 27 (I): HA 3.609 3.609 3.705 -0.096 RESID 27 (I): CA 65.348 65.348 65.215 0.133 RESID 27 (I): CB 37.789 37.789 38.055 -0.266 RESID 27 (I): H 7.832 7.832 7.924 -0.092 RESID 28 (L): N 119.737 119.737 120.605 -0.868 RESID 28 (L): HA 3.790 3.790 3.938 -0.148 RESID 28 (L): CA 59.040 59.040 58.532 0.508 RESID 28 (L): CB 42.520 42.520 41.709 0.811 RESID 28 (L): H 8.731 8.731 8.076 0.655 RESID 29 (T): N 119.509 119.509 115.148 4.361 RESID 29 (T): HA 4.045 4.045 3.964 0.081 RESID 29 (T): CA 67.196 67.196 66.621 0.575 RESID 29 (T): CB 69.194 69.194 68.310 0.884 RESID 29 (T): H 8.251 8.251 7.881 0.370 RESID 30 (V): N 117.974 117.974 121.093 -3.119 RESID 30 (V): HA 3.869 3.869 3.676 0.193 RESID 30 (V): CA 65.727 65.727 65.985 -0.258 RESID 30 (V): CB 32.912 32.912 31.425 1.487 RESID 30 (V): H 7.627 7.627 7.590 0.037 RESID 31 (F): N 113.937 113.937 115.470 -1.533 RESID 31 (F): HA 3.908 3.908 4.807 -0.899 RESID 31 (F): CA 62.044 62.044 59.013 3.031 RESID 31 (F): CB 37.217 37.217 39.048 -1.831 RESID 31 (F): H 8.903 8.903 7.837 1.066 RESID 32 (S): N 118.854 118.854 117.235 1.619 RESID 32 (S): HA 5.405 5.405 4.018 1.387 RESID 32 (S): CA 61.282 61.282 62.508 -1.226 RESID 32 (S): CB 64.055 64.055 63.024 1.031 RESID 32 (S): H 8.024 8.024 8.597 -0.573 RESID 33 (E): N 121.203 121.203 120.006 1.197 RESID 33 (E): HA 2.246 2.246 3.992 -1.746 RESID 33 (E): CA 59.596 59.596 58.056 1.540 RESID 33 (E): H 6.935 6.935 8.026 -1.091 RESID 34 (Y): N 108.039 108.039 118.874 -10.835 RESID 34 (Y): HA 4.953 4.953 4.655 0.298 RESID 34 (Y): CA 57.226 57.226 56.951 0.275 RESID 34 (Y): CB 38.821 38.821 38.034 0.787 RESID 34 (Y): H 6.254 6.254 7.457 -1.203 RESID 35 (G): N 103.601 103.601 107.820 -4.219 RESID 35 (G): CA 44.594 44.594 44.877 -0.283 RESID 35 (G): H 7.247 7.247 7.493 -0.246 RESID 36 (V): N 120.482 120.482 122.690 -2.208 RESID 36 (V): HA 4.537 4.537 4.038 0.499 RESID 36 (V): CA 59.942 59.942 60.961 -1.019 RESID 36 (V): CB 33.989 33.989 33.340 0.649 RESID 36 (V): H 8.549 8.549 7.602 0.947 RESID 37 (P): HA 4.543 4.543 4.197 0.346 RESID 37 (P): CA 62.043 62.043 62.166 -0.123 RESID 37 (P): CB 31.531 31.531 32.250 -0.719 RESID 38 (V): N 118.566 118.566 114.214 4.352 RESID 38 (V): HA 4.439 4.439 4.213 0.226 RESID 38 (V): CA 61.064 61.064 62.198 -1.134 RESID 38 (V): CB 32.842 32.842 32.577 0.265 RESID 38 (V): H 9.099 9.099 8.188 0.911 RESID 39 (D): N 118.912 118.912 119.013 -0.101 RESID 39 (D): HA 4.920 4.920 4.792 0.128 RESID 39 (D): CA 54.860 54.860 53.896 0.964 RESID 39 (D): CB 44.441 44.441 44.265 0.176 RESID 39 (D): H 7.300 7.300 7.488 -0.188 RESID 40 (V): N 123.365 123.365 121.582 1.783 RESID 40 (V): HA 4.759 4.759 4.441 0.318 RESID 40 (V): CA 61.259 61.259 61.102 0.157 RESID 40 (V): CB 34.464 34.464 34.045 0.418 RESID 40 (V): H 8.052 8.052 8.670 -0.618 RESID 41 (I): N 127.951 127.951 128.179 -0.228 RESID 41 (I): HA 4.361 4.361 4.303 0.058 RESID 41 (I): CA 60.204 60.204 60.900 -0.696 RESID 41 (I): CB 41.220 41.220 38.532 2.688 RESID 41 (I): H 9.031 9.031 8.572 0.459 RESID 42 (L): N 130.034 130.034 130.044 -0.010 RESID 42 (L): HA 4.415 4.415 4.521 -0.106 RESID 42 (L): CA 53.832 53.832 53.695 0.137 RESID 42 (L): CB 44.353 44.353 42.069 2.284 RESID 42 (L): H 8.935 8.935 8.489 0.446 RESID 43 (S): N 121.977 121.977 119.961 2.016 RESID 43 (S): HA 4.092 4.092 4.605 -0.513 RESID 43 (S): CA 59.298 59.298 58.042 1.256 RESID 43 (S): CB 62.879 62.879 64.209 -1.330 RESID 43 (S): H 8.088 8.088 8.301 -0.213 RESID 44 (R): N 125.852 125.852 120.435 5.417 RESID 44 (R): HA 4.906 4.906 4.511 0.395 RESID 44 (R): CA 54.363 54.363 55.246 -0.883 RESID 44 (R): CB 34.095 34.095 32.759 1.336 RESID 44 (R): H 8.081 8.081 8.350 -0.269 RESID 45 (D): N 123.150 123.150 122.549 0.601 RESID 45 (D): HA 4.425 4.425 4.817 -0.392 RESID 45 (D): CA 54.728 54.728 53.745 0.983 RESID 45 (D): CB 43.318 43.318 42.085 1.233 RESID 45 (D): H 8.594 8.594 8.662 -0.068 RESID 46 (E): N 127.786 127.786 124.064 3.722 RESID 46 (E): HA 4.048 4.048 4.162 -0.114 RESID 46 (E): CA 59.018 59.018 58.455 0.563 RESID 46 (E): CB 29.870 29.870 29.419 0.452 RESID 46 (E): H 9.250 9.250 8.929 0.321 RESID 47 (N): N 116.105 116.105 116.893 -0.788 RESID 47 (N): HA 4.825 4.825 4.564 0.261 RESID 47 (N): CA 55.321 55.321 55.194 0.127 RESID 47 (N): CB 39.927 39.927 38.485 1.442 RESID 47 (N): H 8.857 8.857 8.598 0.259 RESID 48 (T): N 108.395 108.395 109.860 -1.465 RESID 48 (T): HA 4.461 4.461 4.553 -0.092 RESID 48 (T): CA 61.883 61.883 61.973 -0.090 RESID 48 (T): CB 71.194 71.194 70.298 0.896 RESID 48 (T): H 8.539 8.539 7.626 0.913 RESID 49 (G): N 110.910 110.910 110.855 0.055 RESID 49 (G): CA 45.706 45.706 45.428 0.279 RESID 49 (G): H 8.293 8.293 8.444 -0.151 RESID 50 (E): N 120.328 120.328 118.874 1.454 RESID 50 (E): HA 4.162 4.162 4.540 -0.378 RESID 50 (E): CA 56.540 56.540 56.008 0.532 RESID 50 (E): CB 30.948 30.948 32.201 -1.253 RESID 50 (E): H 7.854 7.854 7.686 0.168 RESID 51 (S): N 117.235 117.235 121.531 -4.296 RESID 51 (S): HA 4.391 4.391 4.743 -0.352 RESID 51 (S): CA 58.361 58.361 57.965 0.396 RESID 51 (S): CB 64.438 64.438 63.429 1.009 RESID 51 (S): H 8.950 8.950 8.731 0.219 RESID 52 (Q): N 122.996 122.996 126.698 -3.702 RESID 52 (Q): HA 4.516 4.516 4.044 0.472 RESID 52 (Q): CA 55.406 55.406 57.174 -1.768 RESID 52 (Q): CB 29.624 29.624 28.531 1.093 RESID 52 (Q): H 8.929 8.929 9.219 -0.290 RESID 53 (G): N 106.139 106.139 108.368 -2.229 RESID 53 (G): CA 46.434 46.434 45.291 1.143 RESID 53 (G): H 8.876 8.876 8.340 0.536 RESID 54 (F): N 112.294 112.294 117.406 -5.112 RESID 54 (F): HA 5.436 5.436 4.801 0.635 RESID 54 (F): CA 55.464 55.464 55.194 0.270 RESID 54 (F): CB 41.207 41.207 39.528 1.679 RESID 54 (F): H 6.938 6.938 7.330 -0.392 RESID 55 (A): N 121.935 121.935 121.846 0.089 RESID 55 (A): HA 5.051 5.051 4.132 0.919 RESID 55 (A): CA 49.517 49.517 51.376 -1.859 RESID 55 (A): CB 24.966 24.966 21.946 3.020 RESID 55 (A): H 9.098 9.098 7.634 1.464 RESID 56 (Y): N 114.799 114.799 118.418 -3.619 RESID 56 (Y): HA 5.652 5.652 5.149 0.503 RESID 56 (Y): CA 56.128 56.128 56.611 -0.483 RESID 56 (Y): CB 42.405 42.405 40.675 1.730 RESID 56 (Y): H 8.572 8.572 8.151 0.421 RESID 57 (L): N 123.129 123.129 123.736 -0.607 RESID 57 (L): HA 5.100 5.100 4.715 0.385 RESID 57 (L): CA 54.552 54.552 54.169 0.383 RESID 57 (L): H 8.600 8.600 8.435 0.165 RESID 58 (K): N 126.556 126.556 126.110 0.446 RESID 58 (K): HA 4.553 4.553 3.619 0.934 RESID 58 (K): CA 54.518 54.518 54.968 -0.450 RESID 58 (K): CB 36.254 36.254 32.940 3.314 RESID 58 (K): H 8.389 8.389 7.945 0.444 RESID 59 (Y): N 126.761 126.761 127.060 -0.299 RESID 59 (Y): HA 5.061 5.061 4.422 0.639 RESID 59 (Y): CA 58.271 58.271 58.516 -0.245 RESID 59 (Y): H 9.035 9.035 7.818 1.217 RESID 60 (E): N 120.097 120.097 125.145 -5.048 RESID 60 (E): HA 3.890 3.890 4.015 -0.125 RESID 60 (E): CA 59.244 59.244 58.221 1.023 RESID 60 (E): CB 31.145 31.145 30.117 1.028 RESID 60 (E): H 8.796 8.796 8.536 0.260 RESID 61 (D): N 117.697 117.697 118.400 -0.703 RESID 61 (D): HA 4.842 4.842 4.866 -0.024 RESID 61 (D): CA 51.550 51.550 53.428 -1.877 RESID 61 (D): CB 43.258 43.258 42.387 0.871 RESID 61 (D): H 8.006 8.006 8.086 -0.080 RESID 62 (Q): N 126.321 126.321 123.353 2.968 RESID 62 (Q): HA 4.223 4.223 3.997 0.226 RESID 62 (Q): CA 58.637 58.637 58.524 0.113 RESID 62 (Q): CB 27.994 27.994 28.713 -0.719 RESID 62 (Q): H 9.053 9.053 8.784 0.269 RESID 63 (R): N 121.086 121.086 117.663 3.423 RESID 63 (R): HA 3.654 3.654 4.152 -0.498 RESID 63 (R): CA 58.971 58.971 58.462 0.509 RESID 63 (R): H 8.960 8.960 8.172 0.788 RESID 64 (S): N 114.891 114.891 115.966 -1.075 RESID 64 (S): HA 3.704 3.704 4.376 -0.672 RESID 64 (S): CA 63.589 63.589 61.279 2.310 RESID 64 (S): H 8.143 8.143 8.347 -0.204 RESID 65 (T): N 111.019 111.019 116.579 -5.560 RESID 65 (T): HA 3.765 3.765 3.231 0.534 RESID 65 (T): CA 66.198 66.198 65.183 1.015 RESID 65 (T): CB 68.461 68.461 67.686 0.775 RESID 65 (T): H 7.633 7.633 7.455 0.178 RESID 66 (I): N 123.242 123.242 121.737 1.505 RESID 66 (I): HA 3.673 3.673 3.729 -0.056 RESID 66 (I): CA 64.506 64.506 64.957 -0.451 RESID 66 (I): CB 38.668 38.668 37.638 1.030 RESID 66 (I): H 6.648 6.648 7.305 -0.657 RESID 67 (L): N 113.375 113.375 119.761 -6.386 RESID 67 (L): HA 3.627 3.627 3.895 -0.268 RESID 67 (L): CA 57.678 57.678 58.115 -0.437 RESID 67 (L): CB 41.866 41.866 41.412 0.454 RESID 67 (L): H 6.899 6.899 7.989 -1.090 RESID 68 (A): N 120.327 120.327 120.967 -0.640 RESID 68 (A): HA 3.406 3.406 3.684 -0.278 RESID 68 (A): CA 55.643 55.643 54.881 0.762 RESID 68 (A): CB 19.395 19.395 18.185 1.210 RESID 68 (A): H 8.201 8.201 7.404 0.797 RESID 69 (V): N 118.977 118.977 119.864 -0.887 RESID 69 (V): HA 3.221 3.221 3.405 -0.184 RESID 69 (V): CA 67.039 67.039 67.284 -0.245 RESID 69 (V): CB 31.896 31.896 31.544 0.352 RESID 69 (V): H 8.235 8.235 8.165 0.070 RESID 70 (D): N 116.894 116.894 117.282 -0.388 RESID 70 (D): HA 3.941 3.941 4.365 -0.424 RESID 70 (D): CA 57.576 57.576 56.737 0.839 RESID 70 (D): CB 39.037 39.037 40.278 -1.241 RESID 70 (D): H 8.152 8.152 7.905 0.247 RESID 71 (N): N 110.936 110.936 116.513 -5.577 RESID 71 (N): HA 5.009 5.009 4.479 0.530 RESID 71 (N): CA 55.710 55.710 54.756 0.954 RESID 71 (N): CB 42.091 42.091 38.370 3.721 RESID 71 (N): H 7.562 7.562 7.968 -0.406 RESID 72 (L): N 116.460 116.460 116.681 -0.221 RESID 72 (L): HA 4.686 4.686 4.345 0.341 RESID 72 (L): CA 54.411 54.411 54.937 -0.526 RESID 72 (L): CB 42.477 42.477 42.109 0.368 RESID 72 (L): H 8.406 8.406 8.292 0.114 RESID 73 (N): N 118.618 118.618 119.014 -0.396 RESID 73 (N): HA 4.419 4.419 4.471 -0.052 RESID 73 (N): CA 56.716 56.716 55.438 1.278 RESID 73 (N): CB 39.452 39.452 38.594 0.857 RESID 73 (N): H 6.956 6.956 8.367 -1.411 RESID 74 (G): N 116.095 116.095 114.274 1.821 RESID 74 (G): CA 45.912 45.912 45.234 0.678 RESID 74 (G): H 9.379 9.379 8.316 1.063 RESID 75 (F): N 123.354 123.354 123.970 -0.616 RESID 75 (F): HA 4.311 4.311 4.463 -0.152 RESID 75 (F): CA 58.979 58.979 57.315 1.664 RESID 75 (F): CB 41.709 41.709 39.906 1.803 RESID 75 (F): H 8.211 8.211 7.845 0.366 RESID 76 (K): N 127.267 127.267 127.259 0.008 RESID 76 (K): HA 4.598 4.598 4.124 0.474 RESID 76 (K): CA 56.529 56.529 55.524 1.005 RESID 76 (K): CB 33.073 33.073 32.280 0.793 RESID 76 (K): H 7.648 7.648 8.112 -0.464 RESID 77 (I): N 121.576 121.576 123.730 -2.154 RESID 77 (I): HA 4.406 4.406 4.051 0.355 RESID 77 (I): CA 60.214 60.214 60.575 -0.360 RESID 77 (I): CB 40.048 40.048 40.447 -0.399 RESID 77 (I): H 8.100 8.100 8.060 0.040 RESID 78 (G): CA 47.118 47.118 45.521 1.597 RESID 79 (G): CA 45.171 45.171 44.788 0.383 RESID 80 (R): N 119.377 119.377 121.640 -2.263 RESID 80 (R): HA 4.650 4.650 4.725 -0.075 RESID 80 (R): CA 54.849 54.849 53.740 1.109 RESID 80 (R): CB 33.411 33.411 32.673 0.737 RESID 80 (R): H 7.379 7.379 7.552 -0.173 RESID 81 (A): N 126.782 126.782 126.454 0.328 RESID 81 (A): HA 4.137 4.137 4.575 -0.438 RESID 81 (A): CA 51.454 51.454 51.596 -0.142 RESID 81 (A): CB 19.131 19.131 19.666 -0.534 RESID 81 (A): H 8.734 8.734 8.354 0.380 RESID 82 (L): N 125.769 125.769 119.902 5.867 RESID 82 (L): HA 4.390 4.390 5.098 -0.708 RESID 82 (L): CA 56.196 56.196 53.762 2.434 RESID 82 (L): CB 43.362 43.362 43.308 0.054 RESID 82 (L): H 8.736 8.736 7.848 0.888 RESID 83 (K): N 123.851 123.851 120.139 3.712 RESID 83 (K): HA 5.005 5.005 4.752 0.253 RESID 83 (K): CA 54.790 54.790 55.627 -0.837 RESID 83 (K): CB 34.212 34.212 34.780 -0.568 RESID 83 (K): H 7.838 7.838 8.469 -0.631 RESID 84 (I): N 125.629 125.629 127.206 -1.577 RESID 84 (I): HA 5.576 5.576 5.148 0.428 RESID 84 (I): CA 58.513 58.513 60.096 -1.583 RESID 84 (I): CB 40.310 40.310 40.178 0.132 RESID 84 (I): H 8.727 8.727 8.665 0.062 RESID 85 (D): N 124.427 124.427 126.681 -2.254 RESID 85 (D): HA 5.094 5.094 5.014 0.080 RESID 85 (D): CA 52.697 52.697 52.810 -0.113 RESID 85 (D): CB 45.574 45.574 44.615 0.959 RESID 85 (D): H 8.960 8.960 8.951 0.009 RESID 86 (H): N 121.356 121.356 119.229 2.127 RESID 86 (H): HA 4.635 4.635 4.338 0.297 RESID 86 (H): CA 58.158 58.158 57.071 1.087 RESID 86 (H): CB 31.368 31.368 30.529 0.839 RESID 86 (H): H 8.783 8.783 8.666 0.117 RESID 87 (T): N 114.331 114.331 119.265 -4.934 RESID 87 (T): HA 4.691 4.691 4.662 0.029 RESID 87 (T): CA 60.890 60.890 61.113 -0.223 RESID 87 (T): CB 70.215 70.215 71.268 -1.053 RESID 87 (T): H 8.032 8.032 8.849 -0.817 RESID 88 (F): N 118.673 118.673 123.650 -4.977 RESID 88 (F): HA 4.305 4.305 4.724 -0.419 RESID 88 (F): CA 58.926 58.926 57.223 1.703 RESID 88 (F): CB 39.673 39.673 39.130 0.543 RESID 88 (F): H 8.233 8.233 8.969 -0.736 RESID 89 (Y): N 124.182 124.182 121.602 2.580 RESID 89 (Y): HA 4.193 4.193 4.169 0.024 RESID 89 (Y): CA 58.510 58.510 58.808 -0.298 RESID 89 (Y): CB 39.993 39.993 38.547 1.446 RESID 89 (Y): H 8.246 8.246 7.872 0.374 RESID 90 (R): N 125.111 125.111 128.713 -3.602 RESID 90 (R): HA 4.219 4.219 4.455 -0.236 RESID 90 (R): CA 52.511 52.511 52.009 0.502 RESID 90 (R): CB 31.298 31.298 31.192 0.106 RESID 90 (R): H 7.223 7.223 7.915 -0.692 RESID 91 (P): HA 4.028 4.028 4.603 -0.575 RESID 91 (P): CA 62.759 62.759 62.532 0.227 RESID 91 (P): CB 32.074 32.074 32.295 -0.221 RESID 94 (S): HA 4.466 4.466 4.411 0.055 RESID 94 (S): CA 58.273 58.273 58.582 -0.309 RESID 94 (S): CB 63.656 63.656 63.718 -0.062 RESID 95 (L): HA 4.369 4.369 4.543 -0.174 RESID 95 (L): CA 55.482 55.482 55.023 0.459 RESID 95 (L): CB 42.350 42.350 42.406 -0.056 RESID 97 (K): HA 4.197 4.197 3.991 0.206 RESID 97 (K): CA 56.923 56.923 56.843 0.080 RESID 97 (K): CB 32.936 32.936 30.195 2.741 RESID 98 (Y): N 120.486 120.486 115.448 5.038 RESID 98 (Y): HA 4.477 4.477 4.447 0.030 RESID 98 (Y): CA 58.249 58.249 55.550 2.700 RESID 98 (Y): CB 38.659 38.659 36.573 2.086 RESID 98 (Y): H 7.979 7.979 8.413 -0.434 RESID 99 (Y): N 120.784 120.784 122.193 -1.409 RESID 99 (Y): HA 4.455 4.455 3.756 0.699 RESID 99 (Y): CA 58.281 58.281 60.729 -2.448 RESID 99 (Y): CB 38.902 38.902 38.285 0.617 RESID 99 (Y): H 7.918 7.918 7.766 0.152 RESID 100 (E): N 122.033 122.033 116.366 5.667 RESID 100 (E): HA 4.171 4.171 4.007 0.164 RESID 100 (E): CA 56.766 56.766 58.020 -1.254 RESID 100 (E): H 8.055 8.055 8.372 -0.317 RESID 101 (A): N 124.629 124.629 122.338 2.291 RESID 101 (A): HA 4.283 4.283 4.386 -0.103 RESID 101 (A): CA 52.795 52.795 52.278 0.517 RESID 101 (A): CB 19.150 19.150 18.672 0.478 RESID 101 (A): H 8.040 8.040 7.618 0.422 RESID 102 (V): N 119.031 119.031 117.944 1.087 RESID 102 (V): HA 4.039 4.039 4.377 -0.338 RESID 102 (V): CA 62.675 62.675 63.173 -0.498 RESID 102 (V): CB 32.610 32.610 32.769 -0.159 RESID 102 (V): H 7.960 7.960 7.875 0.085 RESID 103 (K): N 124.562 124.562 120.632 3.930 RESID 103 (K): HA 4.258 4.258 4.240 0.018 RESID 103 (K): CA 56.797 56.797 57.748 -0.951 RESID 103 (K): CB 33.012 33.012 32.735 0.277 RESID 103 (K): H 8.207 8.207 7.929 0.278 RESID 104 (E): N 121.722 121.722 120.659 1.063 RESID 104 (E): HA 4.263 4.263 3.917 0.346 RESID 104 (E): CA 57.034 57.034 59.111 -2.077 RESID 104 (E): CB 30.351 30.351 28.915 1.436 RESID 104 (E): H 8.325 8.325 8.656 -0.331 RESID 105 (E): N 121.479 121.479 119.538 1.941 RESID 105 (E): HA 4.264 4.264 4.030 0.234 RESID 105 (E): CA 56.802 56.802 58.618 -1.816 RESID 105 (E): CB 30.351 30.351 29.703 0.648 RESID 105 (E): H 8.288 8.288 8.285 0.003 RESID 106 (L): N 122.549 122.549 118.609 3.940 RESID 106 (L): HA 4.316 4.316 4.210 0.106 RESID 106 (L): CA 55.545 55.545 56.289 -0.744 RESID 106 (L): CB 42.538 42.538 42.361 0.177 RESID 106 (L): H 8.154 8.154 7.657 0.497 RESID 107 (D): N 120.656 120.656 119.605 1.051 RESID 107 (D): HA 4.587 4.587 4.687 -0.100 RESID 107 (D): CA 54.715 54.715 54.746 -0.031 RESID 107 (D): CB 41.125 41.125 41.102 0.022 RESID 107 (D): H 8.273 8.273 8.150 0.123 RESID 108 (R): N 120.710 120.710 122.099 -1.389 RESID 108 (R): HA 4.272 4.272 4.452 -0.180 RESID 108 (R): CA 56.778 56.778 54.752 2.026 RESID 108 (R): CB 30.835 30.835 31.414 -0.579 RESID 108 (R): H 8.041 8.041 8.224 -0.183 RESID 109 (D): N 120.647 120.647 119.568 1.079 RESID 109 (D): CA 54.862 54.862 54.309 0.553 RESID 109 (D): H 8.331 8.331 8.451 -0.120 RESID 110 (I): N 120.220 120.220 118.185 2.035 RESID 110 (I): HA 4.140 4.140 4.532 -0.392 RESID 110 (I): CA 61.760 61.760 59.763 1.997 RESID 110 (I): CB 38.643 38.643 39.915 -1.272 RESID 110 (I): H 7.910 7.910 8.011 -0.101 RESID 111 (V): N 122.698 122.698 118.903 3.795 RESID 111 (V): HA 4.095 4.095 4.556 -0.461 RESID 111 (V): CA 62.982 62.982 61.726 1.256 RESID 111 (V): CB 32.438 32.438 34.105 -1.667 RESID 111 (V): H 8.018 8.018 8.124 -0.106 RESID 112 (S): HA 4.439 4.439 4.546 -0.107 RESID 112 (S): CA 58.581 58.581 57.773 0.808 RESID 112 (S): CB 63.717 63.717 63.096 0.621 RESID 114 (N): HA 4.690 4.690 4.459 0.231 RESID 114 (N): CA 53.462 53.462 53.780 -0.318 RESID 114 (N): CB 39.073 39.073 38.852 0.221 RESID 115 (N): HA 4.690 4.690 4.664 0.026 RESID 115 (N): CA 53.476 53.476 52.947 0.529 RESID 115 (N): CB 39.073 39.073 38.865 0.208 RESID 116 (A): N 123.691 123.691 128.377 -4.686 RESID 116 (A): HA 4.355 4.355 4.163 0.192 RESID 116 (A): CA 52.748 52.748 53.477 -0.729 RESID 116 (A): CB 19.559 19.559 19.130 0.429 RESID 116 (A): H 8.144 8.144 8.617 -0.473 RESID 117 (E): N 120.174 120.174 119.546 0.628 RESID 117 (E): HA 4.284 4.284 4.344 -0.060 RESID 117 (E): CA 56.731 56.731 56.127 0.604 RESID 117 (E): CB 29.944 29.944 30.213 -0.269 RESID 117 (E): H 8.234 8.234 8.262 -0.028 N HA C CA CB H RESID 3 (M): 2.587 -0.275 ----- 0.647 -1.404 0.802 RESID 4 (G): 0.965 ----- ----- 0.588 ----- 0.041 RESID 5 (N): 6.095 -0.249 ----- -0.178 -2.045 -0.926 RESID 7 (Y): -0.634 -0.055 ----- 0.159 -0.890 0.152 RESID 8 (K): -1.488 -0.320 ----- 0.806 -0.440 -0.598 RESID 9 (D): -1.144 -0.229 ----- -0.074 -0.717 -0.714 RESID 10 (N): 0.287 0.083 ----- -0.196 -0.544 0.141 RESID 11 (A): -3.046 -0.050 ----- 1.254 ----- -0.249 RESID 12 (Y): -2.785 -0.447 ----- 1.211 -1.911 0.200 RESID 13 (I): -2.924 -0.021 ----- 0.492 -1.530 0.697 RESID 14 (Y): -2.899 -0.316 ----- -0.186 0.366 -0.097 RESID 15 (I): -1.425 -0.677 ----- -0.284 1.155 1.202 RESID 16 (G): 0.905 ----- ----- 0.050 ----- 0.605 RESID 17 (N): -0.170 0.055 ----- -0.726 1.236 -0.377 RESID 18 (L): -0.463 -0.523 ----- 0.344 0.254 0.042 RESID 19 (N): 3.597 -0.239 ----- 1.521 -0.679 0.197 RESID 20 (R): 3.477 -0.157 ----- 0.014 -0.409 0.357 RESID 21 (E): -1.772 0.216 ----- -0.448 ----- 1.006 RESID 22 (L): -0.886 0.297 ----- -0.057 0.602 -0.308 RESID 23 (T): -2.626 -0.050 ----- 0.144 1.812 1.422 RESID 24 (E): -0.064 -0.378 ----- 1.828 ----- 1.514 RESID 25 (G): -1.301 ----- ----- 0.232 ----- 0.068 RESID 26 (D): -0.337 0.090 ----- 0.694 0.783 -0.049 RESID 27 (I): -1.760 -0.096 ----- 0.133 -0.266 -0.092 RESID 28 (L): -0.868 -0.148 ----- 0.508 0.811 0.655 RESID 29 (T): 4.361 0.081 ----- 0.575 0.884 0.370 RESID 30 (V): -3.119 0.193 ----- -0.258 1.487 0.037 RESID 31 (F): -1.533 -0.899 ----- 3.031 -1.831 1.066 RESID 32 (S): 1.619 1.387 ----- -1.226 1.031 -0.573 RESID 33 (E): 1.197 -1.746 ----- 1.540 ----- -1.091 RESID 34 (Y): -10.835 0.298 ----- 0.275 0.787 -1.203 RESID 35 (G): -4.219 ----- ----- -0.283 ----- -0.246 RESID 36 (V): -2.208 0.499 ----- -1.019 0.649 0.947 RESID 37 (P): ----- 0.346 ----- -0.123 -0.719 ----- RESID 38 (V): 4.352 0.226 ----- -1.134 0.265 0.911 RESID 39 (D): -0.101 0.128 ----- 0.964 0.176 -0.188 RESID 40 (V): 1.783 0.318 ----- 0.157 0.418 -0.618 RESID 41 (I): -0.228 0.058 ----- -0.696 2.688 0.459 RESID 42 (L): -0.010 -0.106 ----- 0.137 2.284 0.446 RESID 43 (S): 2.016 -0.513 ----- 1.256 -1.330 -0.213 RESID 44 (R): 5.417 0.395 ----- -0.883 1.336 -0.269 RESID 45 (D): 0.601 -0.392 ----- 0.983 1.233 -0.068 RESID 46 (E): 3.722 -0.114 ----- 0.563 0.452 0.321 RESID 47 (N): -0.788 0.261 ----- 0.127 1.442 0.259 RESID 48 (T): -1.465 -0.092 ----- -0.090 0.896 0.913 RESID 49 (G): 0.055 ----- ----- 0.279 ----- -0.151 RESID 50 (E): 1.454 -0.378 ----- 0.532 -1.253 0.168 RESID 51 (S): -4.296 -0.352 ----- 0.396 1.009 0.219 RESID 52 (Q): -3.702 0.472 ----- -1.768 1.093 -0.290 RESID 53 (G): -2.229 ----- ----- 1.143 ----- 0.536 RESID 54 (F): -5.112 0.635 ----- 0.270 1.679 -0.392 RESID 55 (A): 0.089 0.919 ----- -1.859 3.020 1.464 RESID 56 (Y): -3.619 0.503 ----- -0.483 1.730 0.421 RESID 57 (L): -0.607 0.385 ----- 0.383 ----- 0.165 RESID 58 (K): 0.446 0.934 ----- -0.450 3.314 0.444 RESID 59 (Y): -0.299 0.639 ----- -0.245 ----- 1.217 RESID 60 (E): -5.048 -0.125 ----- 1.023 1.028 0.260 RESID 61 (D): -0.703 -0.024 ----- -1.877 0.871 -0.080 RESID 62 (Q): 2.968 0.226 ----- 0.113 -0.719 0.269 RESID 63 (R): 3.423 -0.498 ----- 0.509 ----- 0.788 RESID 64 (S): -1.075 -0.672 ----- 2.310 ----- -0.204 RESID 65 (T): -5.560 0.534 ----- 1.015 0.775 0.178 RESID 66 (I): 1.505 -0.056 ----- -0.451 1.030 -0.657 RESID 67 (L): -6.386 -0.268 ----- -0.437 0.454 -1.090 RESID 68 (A): -0.640 -0.278 ----- 0.762 1.210 0.797 RESID 69 (V): -0.887 -0.184 ----- -0.245 0.352 0.070 RESID 70 (D): -0.388 -0.424 ----- 0.839 -1.241 0.247 RESID 71 (N): -5.577 0.530 ----- 0.954 3.721 -0.406 RESID 72 (L): -0.221 0.341 ----- -0.526 0.368 0.114 RESID 73 (N): -0.396 -0.052 ----- 1.278 0.857 -1.411 RESID 74 (G): 1.821 ----- ----- 0.678 ----- 1.063 RESID 75 (F): -0.616 -0.152 ----- 1.664 1.803 0.366 RESID 76 (K): 0.008 0.474 ----- 1.005 0.793 -0.464 RESID 77 (I): -2.154 0.355 ----- -0.360 -0.399 0.040 RESID 78 (G): ----- ----- ----- 1.597 ----- ----- RESID 79 (G): ----- ----- ----- 0.383 ----- ----- RESID 80 (R): -2.263 -0.075 ----- 1.109 0.737 -0.173 RESID 81 (A): 0.328 -0.438 ----- -0.142 -0.534 0.380 RESID 82 (L): 5.867 -0.708 ----- 2.434 0.054 0.888 RESID 83 (K): 3.712 0.253 ----- -0.837 -0.568 -0.631 RESID 84 (I): -1.577 0.428 ----- -1.583 0.132 0.062 RESID 85 (D): -2.254 0.080 ----- -0.113 0.959 0.009 RESID 86 (H): 2.127 0.297 ----- 1.087 0.839 0.117 RESID 87 (T): -4.934 0.029 ----- -0.223 -1.053 -0.817 RESID 88 (F): -4.977 -0.419 ----- 1.703 0.543 -0.736 RESID 89 (Y): 2.580 0.024 ----- -0.298 1.446 0.374 RESID 90 (R): -3.602 -0.236 ----- 0.502 0.106 -0.692 RESID 91 (P): ----- -0.575 ----- 0.227 -0.221 ----- RESID 94 (S): ----- 0.055 ----- -0.309 -0.062 ----- RESID 95 (L): ----- -0.174 ----- 0.459 -0.056 ----- RESID 97 (K): ----- 0.206 ----- 0.080 2.741 ----- RESID 98 (Y): 5.038 0.030 ----- 2.700 2.086 -0.434 RESID 99 (Y): -1.409 0.699 ----- -2.448 0.617 0.152 RESID 100 (E): 5.667 0.164 ----- -1.254 ----- -0.317 RESID 101 (A): 2.291 -0.103 ----- 0.517 0.478 0.422 RESID 102 (V): 1.087 -0.338 ----- -0.498 -0.159 0.085 RESID 103 (K): 3.930 0.018 ----- -0.951 0.277 0.278 RESID 104 (E): 1.063 0.346 ----- -2.077 1.436 -0.331 RESID 105 (E): 1.941 0.234 ----- -1.816 0.648 0.003 RESID 106 (L): 3.940 0.106 ----- -0.744 0.177 0.497 RESID 107 (D): 1.051 -0.100 ----- -0.031 0.022 0.123 RESID 108 (R): -1.389 -0.180 ----- 2.026 -0.579 -0.183 RESID 109 (D): 1.079 ----- ----- 0.553 ----- -0.120 RESID 110 (I): 2.035 -0.392 ----- 1.997 -1.272 -0.101 RESID 111 (V): 3.795 -0.461 ----- 1.256 -1.667 -0.106 RESID 112 (S): ----- -0.107 ----- 0.808 0.621 ----- RESID 114 (N): ----- 0.231 ----- -0.318 0.221 ----- RESID 115 (N): ----- 0.026 ----- 0.529 0.208 ----- RESID 116 (A): -4.686 0.192 ----- -0.729 0.429 -0.473 RESID 117 (E): 0.628 -0.060 ----- 0.604 -0.269 -0.028 DATA CS_STAT_INFO N RMS: 2.997 ppm Count: 100 Average Difference: 0.248 +/- 3.002 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 117 Average Difference: -0.011 +/- 0.422 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: 1.028 ppm Count: 111 Average Difference: -0.219 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 92 Average Difference: -0.444 +/- 1.168 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 100 Average Difference: -0.089 +/- 0.587 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.492 -0.157 RESID 2 (A): CA 53.634 53.634 51.929 1.705 RESID 2 (A): CB 19.441 19.441 18.935 0.506 RESID 3 (M): N 120.791 120.791 116.716 4.075 RESID 3 (M): HA 4.499 4.499 3.994 0.505 RESID 3 (M): CA 55.772 55.772 57.132 -1.360 RESID 3 (M): CB 32.968 32.968 31.753 1.215 RESID 3 (M): H 8.636 8.636 8.140 0.496 RESID 4 (G): N 109.879 109.879 109.848 0.031 RESID 4 (G): CA 45.531 45.531 44.727 0.804 RESID 4 (G): H 8.391 8.391 8.241 0.150 RESID 5 (N): N 124.309 124.309 119.759 4.550 RESID 5 (N): HA 4.661 4.661 4.487 0.174 RESID 5 (N): CA 53.419 53.419 53.727 -0.308 RESID 5 (N): CB 39.059 39.059 39.052 0.007 RESID 5 (N): H 7.954 7.954 8.347 -0.393 RESID 7 (Y): N 120.088 120.088 120.467 -0.379 RESID 7 (Y): HA 4.463 4.463 4.680 -0.217 RESID 7 (Y): CA 58.098 58.098 57.953 0.145 RESID 7 (Y): CB 38.252 38.252 39.636 -1.384 RESID 7 (Y): H 8.013 8.013 8.434 -0.421 RESID 8 (K): N 121.766 121.766 121.355 0.411 RESID 8 (K): HA 4.174 4.174 4.585 -0.411 RESID 8 (K): CA 56.835 56.835 55.446 1.389 RESID 8 (K): CB 32.997 32.997 35.090 -2.093 RESID 8 (K): H 7.845 7.845 8.223 -0.378 RESID 9 (D): N 119.739 119.739 121.046 -1.307 RESID 9 (D): HA 4.477 4.477 4.443 0.034 RESID 9 (D): CA 54.660 54.660 54.920 -0.260 RESID 9 (D): CB 41.100 41.100 40.472 0.628 RESID 9 (D): H 8.043 8.043 8.580 -0.537 RESID 10 (N): N 119.260 119.260 118.154 1.106 RESID 10 (N): HA 4.875 4.875 4.553 0.322 RESID 10 (N): CA 53.255 53.255 53.683 -0.428 RESID 10 (N): CB 39.105 39.105 37.194 1.911 RESID 10 (N): H 8.174 8.174 8.425 -0.251 RESID 11 (A): N 122.869 122.869 120.309 2.560 RESID 11 (A): HA 4.544 4.544 4.382 0.162 RESID 11 (A): CA 52.866 52.866 51.813 1.053 RESID 11 (A): H 8.299 8.299 8.027 0.272 RESID 12 (Y): N 117.351 117.351 121.078 -3.727 RESID 12 (Y): HA 5.220 5.220 5.547 -0.327 RESID 12 (Y): CA 57.621 57.621 56.122 1.499 RESID 12 (Y): CB 41.631 41.631 42.735 -1.104 RESID 12 (Y): H 8.340 8.340 7.782 0.558 RESID 13 (I): N 112.184 112.184 121.589 -9.405 RESID 13 (I): HA 5.052 5.052 4.759 0.293 RESID 13 (I): CA 59.995 59.995 60.546 -0.551 RESID 13 (I): CB 40.418 40.418 38.953 1.465 RESID 13 (I): H 9.216 9.216 8.836 0.380 RESID 14 (Y): N 123.504 123.504 130.173 -6.669 RESID 14 (Y): HA 4.690 4.690 4.795 -0.105 RESID 14 (Y): CA 56.688 56.688 57.775 -1.087 RESID 14 (Y): CB 40.564 40.564 39.817 0.747 RESID 14 (Y): H 9.086 9.086 9.638 -0.552 RESID 15 (I): N 127.611 127.611 128.473 -0.862 RESID 15 (I): HA 4.288 4.288 4.959 -0.671 RESID 15 (I): CA 59.654 59.654 59.748 -0.094 RESID 15 (I): CB 40.260 40.260 39.673 0.587 RESID 15 (I): H 8.448 8.448 7.896 0.552 RESID 16 (G): N 112.660 112.660 111.554 1.106 RESID 16 (G): CA 43.240 43.240 43.718 -0.478 RESID 16 (G): H 9.438 9.438 8.485 0.953 RESID 17 (N): N 114.980 114.980 115.642 -0.662 RESID 17 (N): HA 4.439 4.439 4.386 0.053 RESID 17 (N): CA 53.251 53.251 54.015 -0.764 RESID 17 (N): CB 38.259 38.259 37.064 1.195 RESID 17 (N): H 8.497 8.497 8.823 -0.326 RESID 18 (L): N 115.182 115.182 115.667 -0.485 RESID 18 (L): HA 4.068 4.068 4.607 -0.539 RESID 18 (L): CA 54.073 54.073 54.625 -0.552 RESID 18 (L): CB 42.912 42.912 42.964 -0.052 RESID 18 (L): H 7.859 7.859 7.530 0.329 RESID 19 (N): N 122.392 122.392 119.386 3.006 RESID 19 (N): HA 4.464 4.464 4.829 -0.365 RESID 19 (N): CA 54.087 54.087 52.389 1.698 RESID 19 (N): CB 38.703 38.703 39.427 -0.724 RESID 19 (N): H 8.727 8.727 8.670 0.057 RESID 20 (R): N 126.283 126.283 123.876 2.407 RESID 20 (R): HA 3.937 3.937 3.980 -0.043 RESID 20 (R): CA 58.719 58.719 58.689 0.030 RESID 20 (R): CB 29.719 29.719 29.737 -0.018 RESID 20 (R): H 8.940 8.940 8.691 0.249 RESID 21 (E): N 117.166 117.166 117.590 -0.424 RESID 21 (E): HA 4.321 4.321 4.183 0.138 RESID 21 (E): CA 56.778 56.778 57.200 -0.422 RESID 21 (E): H 8.867 8.867 8.249 0.618 RESID 22 (L): N 119.643 119.643 121.245 -1.602 RESID 22 (L): HA 4.540 4.540 4.487 0.053 RESID 22 (L): CA 55.505 55.505 54.664 0.841 RESID 22 (L): CB 42.251 42.251 41.909 0.342 RESID 22 (L): H 7.324 7.324 7.760 -0.436 RESID 23 (T): N 114.564 114.564 116.366 -1.802 RESID 23 (T): HA 4.483 4.483 4.624 -0.141 RESID 23 (T): CA 60.155 60.155 59.559 0.596 RESID 23 (T): CB 73.000 73.000 71.057 1.943 RESID 23 (T): H 9.483 9.483 8.494 0.989 RESID 24 (E): N 120.458 120.458 120.261 0.197 RESID 24 (E): HA 3.604 3.604 4.028 -0.424 RESID 24 (E): CA 62.158 62.158 60.071 2.087 RESID 24 (E): H 10.410 10.410 8.849 1.561 RESID 25 (G): N 105.261 105.261 107.432 -2.171 RESID 25 (G): CA 47.219 47.219 46.801 0.418 RESID 25 (G): H 8.402 8.402 8.236 0.166 RESID 26 (D): N 122.820 122.820 123.085 -0.265 RESID 26 (D): HA 4.515 4.515 4.446 0.069 RESID 26 (D): CA 58.005 58.005 57.324 0.681 RESID 26 (D): CB 41.261 41.261 40.545 0.716 RESID 26 (D): H 7.539 7.539 7.555 -0.016 RESID 27 (I): N 118.686 118.686 120.442 -1.756 RESID 27 (I): HA 3.609 3.609 3.792 -0.183 RESID 27 (I): CA 65.348 65.348 65.102 0.246 RESID 27 (I): CB 37.789 37.789 37.963 -0.174 RESID 27 (I): H 7.832 7.832 7.831 0.001 RESID 28 (L): N 119.737 119.737 120.646 -0.909 RESID 28 (L): HA 3.790 3.790 3.819 -0.029 RESID 28 (L): CA 59.040 59.040 58.410 0.630 RESID 28 (L): CB 42.520 42.520 41.579 0.941 RESID 28 (L): H 8.731 8.731 8.090 0.641 RESID 29 (T): N 119.509 119.509 115.148 4.361 RESID 29 (T): HA 4.045 4.045 3.913 0.132 RESID 29 (T): CA 67.196 67.196 66.934 0.262 RESID 29 (T): CB 69.194 69.194 68.473 0.721 RESID 29 (T): H 8.251 8.251 7.833 0.418 RESID 30 (V): N 117.974 117.974 121.281 -3.307 RESID 30 (V): HA 3.869 3.869 3.621 0.248 RESID 30 (V): CA 65.727 65.727 66.447 -0.720 RESID 30 (V): CB 32.912 32.912 31.874 1.038 RESID 30 (V): H 7.627 7.627 7.547 0.080 RESID 31 (F): N 113.937 113.937 117.565 -3.628 RESID 31 (F): HA 3.908 3.908 3.617 0.291 RESID 31 (F): CA 62.044 62.044 59.673 2.371 RESID 31 (F): CB 37.217 37.217 38.135 -0.918 RESID 31 (F): H 8.903 8.903 8.511 0.392 RESID 32 (S): N 118.854 118.854 114.880 3.974 RESID 32 (S): HA 5.405 5.405 4.091 1.314 RESID 32 (S): CA 61.282 61.282 60.962 0.320 RESID 32 (S): CB 64.055 64.055 62.824 1.231 RESID 32 (S): H 8.024 8.024 8.160 -0.136 RESID 33 (E): N 121.203 121.203 122.416 -1.213 RESID 33 (E): HA 2.246 2.246 4.085 -1.839 RESID 33 (E): CA 59.596 59.596 58.193 1.403 RESID 33 (E): H 6.935 6.935 7.544 -0.609 RESID 34 (Y): N 108.039 108.039 115.345 -7.306 RESID 34 (Y): HA 4.953 4.953 4.865 0.088 RESID 34 (Y): CA 57.226 57.226 55.376 1.850 RESID 34 (Y): CB 38.821 38.821 37.576 1.245 RESID 34 (Y): H 6.254 6.254 6.897 -0.643 RESID 35 (G): N 103.601 103.601 108.202 -4.601 RESID 35 (G): CA 44.594 44.594 44.521 0.073 RESID 35 (G): H 7.247 7.247 7.344 -0.097 RESID 36 (V): N 120.482 120.482 123.045 -2.563 RESID 36 (V): HA 4.537 4.537 3.779 0.758 RESID 36 (V): CA 59.942 59.942 60.954 -1.012 RESID 36 (V): CB 33.989 33.989 33.141 0.848 RESID 36 (V): H 8.549 8.549 8.040 0.509 RESID 37 (P): HA 4.543 4.543 4.240 0.303 RESID 37 (P): CA 62.043 62.043 62.848 -0.805 RESID 37 (P): CB 31.531 31.531 31.960 -0.429 RESID 38 (V): N 118.566 118.566 121.984 -3.418 RESID 38 (V): HA 4.439 4.439 4.214 0.225 RESID 38 (V): CA 61.064 61.064 62.258 -1.194 RESID 38 (V): CB 32.842 32.842 33.195 -0.353 RESID 38 (V): H 9.099 9.099 8.617 0.482 RESID 39 (D): N 118.912 118.912 119.397 -0.485 RESID 39 (D): HA 4.920 4.920 4.880 0.040 RESID 39 (D): CA 54.860 54.860 54.173 0.687 RESID 39 (D): CB 44.441 44.441 44.555 -0.114 RESID 39 (D): H 7.300 7.300 7.854 -0.554 RESID 40 (V): N 123.365 123.365 123.682 -0.317 RESID 40 (V): HA 4.759 4.759 4.421 0.338 RESID 40 (V): CA 61.259 61.259 60.982 0.277 RESID 40 (V): CB 34.464 34.464 34.013 0.451 RESID 40 (V): H 8.052 8.052 8.320 -0.268 RESID 41 (I): N 127.951 127.951 128.163 -0.212 RESID 41 (I): HA 4.361 4.361 4.421 -0.060 RESID 41 (I): CA 60.204 60.204 60.544 -0.340 RESID 41 (I): CB 41.220 41.220 39.646 1.574 RESID 41 (I): H 9.031 9.031 8.377 0.654 RESID 42 (L): N 130.034 130.034 129.429 0.605 RESID 42 (L): HA 4.415 4.415 4.571 -0.156 RESID 42 (L): CA 53.832 53.832 53.576 0.256 RESID 42 (L): CB 44.353 44.353 41.752 2.601 RESID 42 (L): H 8.935 8.935 8.638 0.297 RESID 43 (S): N 121.977 121.977 120.798 1.179 RESID 43 (S): HA 4.092 4.092 4.396 -0.304 RESID 43 (S): CA 59.298 59.298 58.355 0.943 RESID 43 (S): CB 62.879 62.879 63.245 -0.366 RESID 43 (S): H 8.088 8.088 8.485 -0.397 RESID 44 (R): N 125.852 125.852 125.875 -0.023 RESID 44 (R): HA 4.906 4.906 4.495 0.411 RESID 44 (R): CA 54.363 54.363 54.499 -0.136 RESID 44 (R): CB 34.095 34.095 33.681 0.414 RESID 44 (R): H 8.081 8.081 8.034 0.047 RESID 45 (D): N 123.150 123.150 123.245 -0.095 RESID 45 (D): HA 4.425 4.425 4.735 -0.310 RESID 45 (D): CA 54.728 54.728 53.721 1.007 RESID 45 (D): CB 43.318 43.318 41.962 1.356 RESID 45 (D): H 8.594 8.594 8.413 0.181 RESID 46 (E): N 127.786 127.786 124.367 3.419 RESID 46 (E): HA 4.048 4.048 4.033 0.015 RESID 46 (E): CA 59.018 59.018 58.422 0.596 RESID 46 (E): CB 29.870 29.870 29.442 0.428 RESID 46 (E): H 9.250 9.250 8.775 0.475 RESID 47 (N): N 116.105 116.105 117.275 -1.170 RESID 47 (N): HA 4.825 4.825 4.545 0.280 RESID 47 (N): CA 55.321 55.321 55.192 0.129 RESID 47 (N): CB 39.927 39.927 38.537 1.390 RESID 47 (N): H 8.857 8.857 8.569 0.288 RESID 48 (T): N 108.395 108.395 111.717 -3.322 RESID 48 (T): HA 4.461 4.461 4.403 0.058 RESID 48 (T): CA 61.883 61.883 62.574 -0.691 RESID 48 (T): CB 71.194 71.194 70.495 0.699 RESID 48 (T): H 8.539 8.539 7.540 0.999 RESID 49 (G): N 110.910 110.910 112.316 -1.406 RESID 49 (G): CA 45.706 45.706 45.556 0.150 RESID 49 (G): H 8.293 8.293 8.142 0.151 RESID 50 (E): N 120.328 120.328 118.719 1.609 RESID 50 (E): HA 4.162 4.162 4.515 -0.353 RESID 50 (E): CA 56.540 56.540 54.836 1.704 RESID 50 (E): CB 30.948 30.948 31.978 -1.030 RESID 50 (E): H 7.854 7.854 7.859 -0.005 RESID 51 (S): N 117.235 117.235 121.151 -3.916 RESID 51 (S): HA 4.391 4.391 4.253 0.138 RESID 51 (S): CA 58.361 58.361 57.920 0.441 RESID 51 (S): CB 64.438 64.438 63.273 1.165 RESID 51 (S): H 8.950 8.950 8.710 0.240 RESID 52 (Q): N 122.996 122.996 124.043 -1.047 RESID 52 (Q): HA 4.516 4.516 4.167 0.349 RESID 52 (Q): CA 55.406 55.406 56.093 -0.688 RESID 52 (Q): CB 29.624 29.624 29.124 0.500 RESID 52 (Q): H 8.929 8.929 8.324 0.605 RESID 53 (G): N 106.139 106.139 107.267 -1.128 RESID 53 (G): CA 46.434 46.434 45.306 1.128 RESID 53 (G): H 8.876 8.876 8.364 0.512 RESID 54 (F): N 112.294 112.294 114.073 -1.779 RESID 54 (F): HA 5.436 5.436 5.367 0.069 RESID 54 (F): CA 55.464 55.464 55.116 0.348 RESID 54 (F): CB 41.207 41.207 40.931 0.276 RESID 54 (F): H 6.938 6.938 6.596 0.342 RESID 55 (A): N 121.935 121.935 119.678 2.257 RESID 55 (A): HA 5.051 5.051 4.414 0.637 RESID 55 (A): CA 49.517 49.517 51.575 -2.058 RESID 55 (A): CB 24.966 24.966 22.134 2.832 RESID 55 (A): H 9.098 9.098 7.852 1.246 RESID 56 (Y): N 114.799 114.799 117.241 -2.442 RESID 56 (Y): HA 5.652 5.652 5.355 0.297 RESID 56 (Y): CA 56.128 56.128 56.595 -0.467 RESID 56 (Y): CB 42.405 42.405 41.901 0.504 RESID 56 (Y): H 8.572 8.572 8.157 0.415 RESID 57 (L): N 123.129 123.129 122.006 1.123 RESID 57 (L): HA 5.100 5.100 4.685 0.415 RESID 57 (L): CA 54.552 54.552 54.056 0.496 RESID 57 (L): H 8.600 8.600 8.605 -0.005 RESID 58 (K): N 126.556 126.556 126.028 0.528 RESID 58 (K): HA 4.553 4.553 4.528 0.025 RESID 58 (K): CA 54.518 54.518 54.175 0.343 RESID 58 (K): CB 36.254 36.254 35.180 1.074 RESID 58 (K): H 8.389 8.389 8.171 0.218 RESID 59 (Y): N 126.761 126.761 126.716 0.045 RESID 59 (Y): HA 5.061 5.061 4.571 0.490 RESID 59 (Y): CA 58.271 58.271 55.996 2.275 RESID 59 (Y): H 9.035 9.035 8.671 0.364 RESID 60 (E): N 120.097 120.097 123.037 -2.940 RESID 60 (E): HA 3.890 3.890 3.805 0.085 RESID 60 (E): CA 59.244 59.244 57.906 1.338 RESID 60 (E): CB 31.145 31.145 29.334 1.811 RESID 60 (E): H 8.796 8.796 8.045 0.751 RESID 61 (D): N 117.697 117.697 117.859 -0.162 RESID 61 (D): HA 4.842 4.842 4.651 0.191 RESID 61 (D): CA 51.550 51.550 52.391 -0.841 RESID 61 (D): CB 43.258 43.258 42.224 1.034 RESID 61 (D): H 8.006 8.006 6.607 1.399 RESID 62 (Q): N 126.321 126.321 124.743 1.578 RESID 62 (Q): HA 4.223 4.223 4.166 0.057 RESID 62 (Q): CA 58.637 58.637 58.045 0.592 RESID 62 (Q): CB 27.994 27.994 28.679 -0.685 RESID 62 (Q): H 9.053 9.053 8.819 0.234 RESID 63 (R): N 121.086 121.086 120.178 0.908 RESID 63 (R): HA 3.654 3.654 4.101 -0.447 RESID 63 (R): CA 58.971 58.971 59.260 -0.288 RESID 63 (R): H 8.960 8.960 7.912 1.048 RESID 64 (S): N 114.891 114.891 113.790 1.101 RESID 64 (S): HA 3.704 3.704 4.449 -0.745 RESID 64 (S): CA 63.589 63.589 61.556 2.033 RESID 64 (S): H 8.143 8.143 7.945 0.198 RESID 65 (T): N 111.019 111.019 116.377 -5.358 RESID 65 (T): HA 3.765 3.765 4.242 -0.477 RESID 65 (T): CA 66.198 66.198 65.825 0.373 RESID 65 (T): CB 68.461 68.461 68.447 0.014 RESID 65 (T): H 7.633 7.633 7.827 -0.194 RESID 66 (I): N 123.242 123.242 121.937 1.305 RESID 66 (I): HA 3.673 3.673 3.735 -0.062 RESID 66 (I): CA 64.506 64.506 64.895 -0.389 RESID 66 (I): CB 38.668 38.668 37.794 0.874 RESID 66 (I): H 6.648 6.648 7.522 -0.874 RESID 67 (L): N 113.375 113.375 119.219 -5.844 RESID 67 (L): HA 3.627 3.627 3.780 -0.153 RESID 67 (L): CA 57.678 57.678 57.708 -0.030 RESID 67 (L): CB 41.866 41.866 41.197 0.669 RESID 67 (L): H 6.899 6.899 7.379 -0.480 RESID 68 (A): N 120.327 120.327 121.814 -1.487 RESID 68 (A): HA 3.406 3.406 3.164 0.242 RESID 68 (A): CA 55.643 55.643 54.960 0.683 RESID 68 (A): CB 19.395 19.395 18.347 1.048 RESID 68 (A): H 8.201 8.201 7.691 0.510 RESID 69 (V): N 118.977 118.977 113.914 5.063 RESID 69 (V): HA 3.221 3.221 3.783 -0.562 RESID 69 (V): CA 67.039 67.039 65.669 1.370 RESID 69 (V): CB 31.896 31.896 31.513 0.383 RESID 69 (V): H 8.235 8.235 7.755 0.480 RESID 70 (D): N 116.894 116.894 120.932 -4.038 RESID 70 (D): HA 3.941 3.941 4.500 -0.559 RESID 70 (D): CA 57.576 57.576 56.409 1.167 RESID 70 (D): CB 39.037 39.037 41.267 -2.230 RESID 70 (D): H 8.152 8.152 7.878 0.274 RESID 71 (N): N 110.936 110.936 116.443 -5.507 RESID 71 (N): HA 5.009 5.009 4.654 0.355 RESID 71 (N): CA 55.710 55.710 54.498 1.212 RESID 71 (N): CB 42.091 42.091 40.130 1.961 RESID 71 (N): H 7.562 7.562 7.675 -0.113 RESID 72 (L): N 116.460 116.460 119.616 -3.156 RESID 72 (L): HA 4.686 4.686 4.148 0.538 RESID 72 (L): CA 54.411 54.411 56.163 -1.752 RESID 72 (L): CB 42.477 42.477 41.933 0.544 RESID 72 (L): H 8.406 8.406 8.147 0.259 RESID 73 (N): N 118.618 118.618 118.044 0.574 RESID 73 (N): HA 4.419 4.419 4.523 -0.104 RESID 73 (N): CA 56.716 56.716 54.580 2.136 RESID 73 (N): CB 39.452 39.452 38.159 1.293 RESID 73 (N): H 6.956 6.956 7.497 -0.541 RESID 74 (G): N 116.095 116.095 113.385 2.710 RESID 74 (G): CA 45.912 45.912 45.473 0.439 RESID 74 (G): H 9.379 9.379 8.788 0.591 RESID 75 (F): N 123.354 123.354 121.854 1.500 RESID 75 (F): HA 4.311 4.311 4.716 -0.405 RESID 75 (F): CA 58.979 58.979 56.275 2.704 RESID 75 (F): CB 41.709 41.709 41.215 0.494 RESID 75 (F): H 8.211 8.211 7.759 0.452 RESID 76 (K): N 127.267 127.267 127.000 0.267 RESID 76 (K): HA 4.598 4.598 4.159 0.439 RESID 76 (K): CA 56.529 56.529 55.408 1.121 RESID 76 (K): CB 33.073 33.073 31.949 1.124 RESID 76 (K): H 7.648 7.648 7.878 -0.230 RESID 77 (I): N 121.576 121.576 125.142 -3.566 RESID 77 (I): HA 4.406 4.406 4.217 0.189 RESID 77 (I): CA 60.214 60.214 60.497 -0.283 RESID 77 (I): CB 40.048 40.048 39.250 0.798 RESID 77 (I): H 8.100 8.100 7.852 0.248 RESID 78 (G): CA 47.118 47.118 45.844 1.274 RESID 79 (G): CA 45.171 45.171 44.663 0.507 RESID 80 (R): N 119.377 119.377 122.680 -3.303 RESID 80 (R): HA 4.650 4.650 4.547 0.103 RESID 80 (R): CA 54.849 54.849 55.009 -0.160 RESID 80 (R): CB 33.411 33.411 31.739 1.672 RESID 80 (R): H 7.379 7.379 8.566 -1.187 RESID 81 (A): N 126.782 126.782 122.302 4.480 RESID 81 (A): HA 4.137 4.137 4.678 -0.541 RESID 81 (A): CA 51.454 51.454 51.636 -0.182 RESID 81 (A): CB 19.131 19.131 19.743 -0.612 RESID 81 (A): H 8.734 8.734 8.228 0.506 RESID 82 (L): N 125.769 125.769 119.492 6.277 RESID 82 (L): HA 4.390 4.390 4.878 -0.488 RESID 82 (L): CA 56.196 56.196 53.626 2.570 RESID 82 (L): CB 43.362 43.362 42.936 0.426 RESID 82 (L): H 8.736 8.736 8.097 0.639 RESID 83 (K): N 123.851 123.851 121.791 2.060 RESID 83 (K): HA 5.005 5.005 4.567 0.438 RESID 83 (K): CA 54.790 54.790 55.349 -0.559 RESID 83 (K): CB 34.212 34.212 33.577 0.635 RESID 83 (K): H 7.838 7.838 8.576 -0.738 RESID 84 (I): N 125.629 125.629 126.649 -1.020 RESID 84 (I): HA 5.576 5.576 5.084 0.492 RESID 84 (I): CA 58.513 58.513 59.062 -0.549 RESID 84 (I): CB 40.310 40.310 38.265 2.045 RESID 84 (I): H 8.727 8.727 8.585 0.142 RESID 85 (D): N 124.427 124.427 127.626 -3.199 RESID 85 (D): HA 5.094 5.094 4.842 0.252 RESID 85 (D): CA 52.697 52.697 53.016 -0.319 RESID 85 (D): CB 45.574 45.574 44.629 0.945 RESID 85 (D): H 8.960 8.960 8.680 0.280 RESID 86 (H): N 121.356 121.356 120.726 0.630 RESID 86 (H): HA 4.635 4.635 5.420 -0.785 RESID 86 (H): CA 58.158 58.158 56.003 2.155 RESID 86 (H): CB 31.368 31.368 31.255 0.113 RESID 86 (H): H 8.783 8.783 8.451 0.332 RESID 87 (T): N 114.331 114.331 114.666 -0.335 RESID 87 (T): HA 4.691 4.691 4.458 0.233 RESID 87 (T): CA 60.890 60.890 60.398 0.492 RESID 87 (T): CB 70.215 70.215 71.408 -1.193 RESID 87 (T): H 8.032 8.032 8.854 -0.822 RESID 88 (F): N 118.673 118.673 121.908 -3.235 RESID 88 (F): HA 4.305 4.305 4.871 -0.566 RESID 88 (F): CA 58.926 58.926 56.185 2.741 RESID 88 (F): CB 39.673 39.673 39.457 0.216 RESID 88 (F): H 8.233 8.233 8.510 -0.277 RESID 89 (Y): N 124.182 124.182 122.665 1.517 RESID 89 (Y): HA 4.193 4.193 4.126 0.067 RESID 89 (Y): CA 58.510 58.510 58.597 -0.087 RESID 89 (Y): CB 39.993 39.993 38.722 1.271 RESID 89 (Y): H 8.246 8.246 7.386 0.860 RESID 90 (R): N 125.111 125.111 128.113 -3.002 RESID 90 (R): HA 4.219 4.219 4.194 0.025 RESID 90 (R): CA 52.511 52.511 52.996 -0.485 RESID 90 (R): CB 31.298 31.298 29.468 1.830 RESID 90 (R): H 7.223 7.223 8.055 -0.832 RESID 91 (P): HA 4.028 4.028 4.143 -0.115 RESID 91 (P): CA 62.759 62.759 62.182 0.577 RESID 91 (P): CB 32.074 32.074 32.293 -0.219 RESID 94 (S): HA 4.466 4.466 4.914 -0.448 RESID 94 (S): CA 58.273 58.273 57.714 0.559 RESID 94 (S): CB 63.656 63.656 64.234 -0.578 RESID 95 (L): HA 4.369 4.369 4.575 -0.206 RESID 95 (L): CA 55.482 55.482 55.678 -0.196 RESID 95 (L): CB 42.350 42.350 40.278 2.072 RESID 97 (K): HA 4.197 4.197 4.381 -0.184 RESID 97 (K): CA 56.923 56.923 55.770 1.153 RESID 97 (K): CB 32.936 32.936 32.392 0.544 RESID 98 (Y): N 120.486 120.486 123.458 -2.972 RESID 98 (Y): HA 4.477 4.477 4.697 -0.220 RESID 98 (Y): CA 58.249 58.249 54.908 3.341 RESID 98 (Y): CB 38.659 38.659 36.053 2.606 RESID 98 (Y): H 7.979 7.979 8.415 -0.436 RESID 99 (Y): N 120.784 120.784 123.945 -3.161 RESID 99 (Y): HA 4.455 4.455 3.885 0.570 RESID 99 (Y): CA 58.281 58.281 62.013 -3.732 RESID 99 (Y): CB 38.902 38.902 38.531 0.371 RESID 99 (Y): H 7.918 7.918 7.981 -0.063 RESID 100 (E): N 122.033 122.033 117.865 4.168 RESID 100 (E): HA 4.171 4.171 3.883 0.288 RESID 100 (E): CA 56.766 56.766 58.882 -2.116 RESID 100 (E): H 8.055 8.055 8.743 -0.688 RESID 101 (A): N 124.629 124.629 120.029 4.600 RESID 101 (A): HA 4.283 4.283 4.295 -0.012 RESID 101 (A): CA 52.795 52.795 53.934 -1.139 RESID 101 (A): CB 19.150 19.150 19.193 -0.043 RESID 101 (A): H 8.040 8.040 7.908 0.132 RESID 102 (V): N 119.031 119.031 118.230 0.801 RESID 102 (V): HA 4.039 4.039 3.598 0.441 RESID 102 (V): CA 62.675 62.675 65.865 -3.190 RESID 102 (V): CB 32.610 32.610 31.556 1.054 RESID 102 (V): H 7.960 7.960 7.501 0.459 RESID 103 (K): N 124.562 124.562 120.143 4.419 RESID 103 (K): HA 4.258 4.258 4.020 0.238 RESID 103 (K): CA 56.797 56.797 57.693 -0.896 RESID 103 (K): CB 33.012 33.012 32.328 0.684 RESID 103 (K): H 8.207 8.207 7.247 0.960 RESID 104 (E): N 121.722 121.722 118.399 3.323 RESID 104 (E): HA 4.263 4.263 3.933 0.330 RESID 104 (E): CA 57.034 57.034 59.596 -2.562 RESID 104 (E): CB 30.351 30.351 29.129 1.222 RESID 104 (E): H 8.325 8.325 8.761 -0.436 RESID 105 (E): N 121.479 121.479 118.380 3.099 RESID 105 (E): HA 4.264 4.264 4.054 0.210 RESID 105 (E): CA 56.802 56.802 58.949 -2.147 RESID 105 (E): CB 30.351 30.351 29.593 0.758 RESID 105 (E): H 8.288 8.288 8.375 -0.087 RESID 106 (L): N 122.549 122.549 115.653 6.896 RESID 106 (L): HA 4.316 4.316 4.477 -0.161 RESID 106 (L): CA 55.545 55.545 55.030 0.515 RESID 106 (L): CB 42.538 42.538 43.235 -0.697 RESID 106 (L): H 8.154 8.154 8.199 -0.045 RESID 107 (D): N 120.656 120.656 121.152 -0.496 RESID 107 (D): HA 4.587 4.587 4.524 0.063 RESID 107 (D): CA 54.715 54.715 57.156 -2.441 RESID 107 (D): CB 41.125 41.125 40.305 0.820 RESID 107 (D): H 8.273 8.273 8.553 -0.280 RESID 108 (R): N 120.710 120.710 120.142 0.568 RESID 108 (R): HA 4.272 4.272 3.991 0.281 RESID 108 (R): CA 56.778 56.778 58.907 -2.130 RESID 108 (R): CB 30.835 30.835 30.076 0.759 RESID 108 (R): H 8.041 8.041 7.568 0.473 RESID 109 (D): N 120.647 120.647 118.526 2.121 RESID 109 (D): CA 54.862 54.862 56.713 -1.851 RESID 109 (D): H 8.331 8.331 8.026 0.305 RESID 110 (I): N 120.220 120.220 113.499 6.721 RESID 110 (I): HA 4.140 4.140 4.315 -0.175 RESID 110 (I): CA 61.760 61.760 61.745 0.015 RESID 110 (I): CB 38.643 38.643 37.430 1.213 RESID 110 (I): H 7.910 7.910 7.655 0.255 RESID 111 (V): N 122.698 122.698 120.441 2.257 RESID 111 (V): HA 4.095 4.095 4.678 -0.583 RESID 111 (V): CA 62.982 62.982 62.656 0.327 RESID 111 (V): CB 32.438 32.438 34.603 -2.166 RESID 111 (V): H 8.018 8.018 7.702 0.316 RESID 112 (S): HA 4.439 4.439 4.111 0.328 RESID 112 (S): CA 58.581 58.581 61.686 -3.105 RESID 112 (S): CB 63.717 63.717 63.459 0.258 RESID 114 (N): HA 4.690 4.690 4.270 0.420 RESID 114 (N): CA 53.462 53.462 55.173 -1.711 RESID 114 (N): CB 39.073 39.073 37.546 1.527 RESID 115 (N): HA 4.690 4.690 4.596 0.094 RESID 115 (N): CA 53.476 53.476 54.328 -0.852 RESID 115 (N): CB 39.073 39.073 38.790 0.283 RESID 116 (A): N 123.691 123.691 122.171 1.520 RESID 116 (A): HA 4.355 4.355 4.395 -0.040 RESID 116 (A): CA 52.748 52.748 51.196 1.552 RESID 116 (A): CB 19.559 19.559 19.598 -0.039 RESID 116 (A): H 8.144 8.144 7.784 0.360 RESID 117 (E): N 120.174 120.174 121.930 -1.756 RESID 117 (E): HA 4.284 4.284 3.916 0.368 RESID 117 (E): CA 56.731 56.731 57.428 -0.697 RESID 117 (E): CB 29.944 29.944 28.765 1.179 RESID 117 (E): H 8.234 8.234 8.239 -0.005 N HA C CA CB H RESID 3 (M): 4.075 0.505 ----- -1.360 1.215 0.496 RESID 4 (G): 0.031 ----- ----- 0.804 ----- 0.150 RESID 5 (N): 4.550 0.174 ----- -0.308 0.007 -0.393 RESID 7 (Y): -0.379 -0.217 ----- 0.145 -1.384 -0.421 RESID 8 (K): 0.411 -0.411 ----- 1.389 -2.093 -0.378 RESID 9 (D): -1.307 0.034 ----- -0.260 0.628 -0.537 RESID 10 (N): 1.106 0.322 ----- -0.428 1.911 -0.251 RESID 11 (A): 2.560 0.162 ----- 1.053 ----- 0.272 RESID 12 (Y): -3.727 -0.327 ----- 1.499 -1.104 0.558 RESID 13 (I): -9.405 0.293 ----- -0.551 1.465 0.380 RESID 14 (Y): -6.669 -0.105 ----- -1.087 0.747 -0.552 RESID 15 (I): -0.862 -0.671 ----- -0.094 0.587 0.552 RESID 16 (G): 1.106 ----- ----- -0.478 ----- 0.953 RESID 17 (N): -0.662 0.053 ----- -0.764 1.195 -0.326 RESID 18 (L): -0.485 -0.539 ----- -0.552 -0.052 0.329 RESID 19 (N): 3.006 -0.365 ----- 1.698 -0.724 0.057 RESID 20 (R): 2.407 -0.043 ----- 0.030 -0.018 0.249 RESID 21 (E): -0.424 0.138 ----- -0.422 ----- 0.618 RESID 22 (L): -1.602 0.053 ----- 0.841 0.342 -0.436 RESID 23 (T): -1.802 -0.141 ----- 0.596 1.943 0.989 RESID 24 (E): 0.197 -0.424 ----- 2.087 ----- 1.561 RESID 25 (G): -2.171 ----- ----- 0.418 ----- 0.166 RESID 26 (D): -0.265 0.069 ----- 0.681 0.716 -0.016 RESID 27 (I): -1.756 -0.183 ----- 0.246 -0.174 0.001 RESID 28 (L): -0.909 -0.029 ----- 0.630 0.941 0.641 RESID 29 (T): 4.361 0.132 ----- 0.262 0.721 0.418 RESID 30 (V): -3.307 0.248 ----- -0.720 1.038 0.080 RESID 31 (F): -3.628 0.291 ----- 2.371 -0.918 0.392 RESID 32 (S): 3.974 1.314 ----- 0.320 1.231 -0.136 RESID 33 (E): -1.213 -1.839 ----- 1.403 ----- -0.609 RESID 34 (Y): -7.306 0.088 ----- 1.850 1.245 -0.643 RESID 35 (G): -4.601 ----- ----- 0.073 ----- -0.097 RESID 36 (V): -2.563 0.758 ----- -1.012 0.848 0.509 RESID 37 (P): ----- 0.303 ----- -0.805 -0.429 ----- RESID 38 (V): -3.418 0.225 ----- -1.194 -0.353 0.482 RESID 39 (D): -0.485 0.040 ----- 0.687 -0.114 -0.554 RESID 40 (V): -0.317 0.338 ----- 0.277 0.451 -0.268 RESID 41 (I): -0.212 -0.060 ----- -0.340 1.574 0.654 RESID 42 (L): 0.605 -0.156 ----- 0.256 2.601 0.297 RESID 43 (S): 1.179 -0.304 ----- 0.943 -0.366 -0.397 RESID 44 (R): -0.023 0.411 ----- -0.136 0.414 0.047 RESID 45 (D): -0.095 -0.310 ----- 1.007 1.356 0.181 RESID 46 (E): 3.419 0.015 ----- 0.596 0.428 0.475 RESID 47 (N): -1.170 0.280 ----- 0.129 1.390 0.288 RESID 48 (T): -3.322 0.058 ----- -0.691 0.699 0.999 RESID 49 (G): -1.406 ----- ----- 0.150 ----- 0.151 RESID 50 (E): 1.609 -0.353 ----- 1.704 -1.030 -0.005 RESID 51 (S): -3.916 0.138 ----- 0.441 1.165 0.240 RESID 52 (Q): -1.047 0.349 ----- -0.688 0.500 0.605 RESID 53 (G): -1.128 ----- ----- 1.128 ----- 0.512 RESID 54 (F): -1.779 0.069 ----- 0.348 0.276 0.342 RESID 55 (A): 2.257 0.637 ----- -2.058 2.832 1.246 RESID 56 (Y): -2.442 0.297 ----- -0.467 0.504 0.415 RESID 57 (L): 1.123 0.415 ----- 0.496 ----- -0.005 RESID 58 (K): 0.528 0.025 ----- 0.343 1.074 0.218 RESID 59 (Y): 0.045 0.490 ----- 2.275 ----- 0.364 RESID 60 (E): -2.940 0.085 ----- 1.338 1.811 0.751 RESID 61 (D): -0.162 0.191 ----- -0.841 1.034 1.399 RESID 62 (Q): 1.578 0.057 ----- 0.592 -0.685 0.234 RESID 63 (R): 0.908 -0.447 ----- -0.288 ----- 1.048 RESID 64 (S): 1.101 -0.745 ----- 2.033 ----- 0.198 RESID 65 (T): -5.358 -0.477 ----- 0.373 0.014 -0.194 RESID 66 (I): 1.305 -0.062 ----- -0.389 0.874 -0.874 RESID 67 (L): -5.844 -0.153 ----- -0.030 0.669 -0.480 RESID 68 (A): -1.487 0.242 ----- 0.683 1.048 0.510 RESID 69 (V): 5.063 -0.562 ----- 1.370 0.383 0.480 RESID 70 (D): -4.038 -0.559 ----- 1.167 -2.230 0.274 RESID 71 (N): -5.507 0.355 ----- 1.212 1.961 -0.113 RESID 72 (L): -3.156 0.538 ----- -1.752 0.544 0.259 RESID 73 (N): 0.574 -0.104 ----- 2.136 1.293 -0.541 RESID 74 (G): 2.710 ----- ----- 0.439 ----- 0.591 RESID 75 (F): 1.500 -0.405 ----- 2.704 0.494 0.452 RESID 76 (K): 0.267 0.439 ----- 1.121 1.124 -0.230 RESID 77 (I): -3.566 0.189 ----- -0.283 0.798 0.248 RESID 78 (G): ----- ----- ----- 1.274 ----- ----- RESID 79 (G): ----- ----- ----- 0.507 ----- ----- RESID 80 (R): -3.303 0.103 ----- -0.160 1.672 -1.187 RESID 81 (A): 4.480 -0.541 ----- -0.182 -0.612 0.506 RESID 82 (L): 6.277 -0.488 ----- 2.570 0.426 0.639 RESID 83 (K): 2.060 0.438 ----- -0.559 0.635 -0.738 RESID 84 (I): -1.020 0.492 ----- -0.549 2.045 0.142 RESID 85 (D): -3.199 0.252 ----- -0.319 0.945 0.280 RESID 86 (H): 0.630 -0.785 ----- 2.155 0.113 0.332 RESID 87 (T): -0.335 0.233 ----- 0.492 -1.193 -0.822 RESID 88 (F): -3.235 -0.566 ----- 2.741 0.216 -0.277 RESID 89 (Y): 1.517 0.067 ----- -0.087 1.271 0.860 RESID 90 (R): -3.002 0.025 ----- -0.485 1.830 -0.832 RESID 91 (P): ----- -0.115 ----- 0.577 -0.219 ----- RESID 94 (S): ----- -0.448 ----- 0.559 -0.578 ----- RESID 95 (L): ----- -0.206 ----- -0.196 2.072 ----- RESID 97 (K): ----- -0.184 ----- 1.153 0.544 ----- RESID 98 (Y): -2.972 -0.220 ----- 3.341 2.606 -0.436 RESID 99 (Y): -3.161 0.570 ----- -3.732 0.371 -0.063 RESID 100 (E): 4.168 0.288 ----- -2.116 ----- -0.688 RESID 101 (A): 4.600 -0.012 ----- -1.139 -0.043 0.132 RESID 102 (V): 0.801 0.441 ----- -3.190 1.054 0.459 RESID 103 (K): 4.419 0.238 ----- -0.896 0.684 0.960 RESID 104 (E): 3.323 0.330 ----- -2.562 1.222 -0.436 RESID 105 (E): 3.099 0.210 ----- -2.147 0.758 -0.087 RESID 106 (L): 6.896 -0.161 ----- 0.515 -0.697 -0.045 RESID 107 (D): -0.496 0.063 ----- -2.441 0.820 -0.280 RESID 108 (R): 0.568 0.281 ----- -2.130 0.759 0.473 RESID 109 (D): 2.121 ----- ----- -1.851 ----- 0.305 RESID 110 (I): 6.721 -0.175 ----- 0.015 1.213 0.255 RESID 111 (V): 2.257 -0.583 ----- 0.327 -2.166 0.316 RESID 112 (S): ----- 0.328 ----- -3.105 0.258 ----- RESID 114 (N): ----- 0.420 ----- -1.711 1.527 ----- RESID 115 (N): ----- 0.094 ----- -0.852 0.283 ----- RESID 116 (A): 1.520 -0.040 ----- 1.552 -0.039 0.360 RESID 117 (E): -1.756 0.368 ----- -0.697 1.179 -0.005 DATA CS_STAT_INFO N RMS: 3.071 ppm Count: 100 Average Difference: 0.213 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 117 Average Difference: -0.031 +/- 0.415 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: 1.318 ppm Count: 111 Average Difference: -0.133 +/- 1.318 ppm DATA CS_STAT_INFO CB RMS: 1.139 ppm Count: 92 Average Difference: -0.564 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 100 Average Difference: -0.150 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.223 0.112 RESID 2 (A): CA 53.634 53.634 52.231 1.403 RESID 2 (A): CB 19.441 19.441 18.678 0.763 RESID 3 (M): N 120.791 120.791 123.630 -2.839 RESID 3 (M): HA 4.499 4.499 4.253 0.246 RESID 3 (M): CA 55.772 55.772 56.436 -0.664 RESID 3 (M): CB 32.968 32.968 33.012 -0.044 RESID 3 (M): H 8.636 8.636 8.349 0.287 RESID 4 (G): N 109.879 109.879 114.711 -4.832 RESID 4 (G): CA 45.531 45.531 45.085 0.446 RESID 4 (G): H 8.391 8.391 8.733 -0.342 RESID 5 (N): N 124.309 124.309 120.597 3.712 RESID 5 (N): HA 4.661 4.661 4.606 0.055 RESID 5 (N): CA 53.419 53.419 53.527 -0.108 RESID 5 (N): CB 39.059 39.059 37.886 1.173 RESID 5 (N): H 7.954 7.954 8.748 -0.794 RESID 7 (Y): N 120.088 120.088 115.878 4.210 RESID 7 (Y): HA 4.463 4.463 4.282 0.181 RESID 7 (Y): CA 58.098 58.098 58.880 -0.782 RESID 7 (Y): CB 38.252 38.252 35.764 2.488 RESID 7 (Y): H 8.013 8.013 8.149 -0.136 RESID 8 (K): N 121.766 121.766 120.176 1.590 RESID 8 (K): HA 4.174 4.174 4.288 -0.114 RESID 8 (K): CA 56.835 56.835 56.864 -0.028 RESID 8 (K): CB 32.997 32.997 33.029 -0.032 RESID 8 (K): H 7.845 7.845 7.920 -0.075 RESID 9 (D): N 119.739 119.739 117.316 2.423 RESID 9 (D): HA 4.477 4.477 4.332 0.145 RESID 9 (D): CA 54.660 54.660 55.480 -0.820 RESID 9 (D): CB 41.100 41.100 39.589 1.511 RESID 9 (D): H 8.043 8.043 8.698 -0.655 RESID 10 (N): N 119.260 119.260 115.882 3.378 RESID 10 (N): HA 4.875 4.875 4.996 -0.121 RESID 10 (N): CA 53.255 53.255 52.964 0.291 RESID 10 (N): CB 39.105 39.105 39.063 0.042 RESID 10 (N): H 8.174 8.174 8.268 -0.094 RESID 11 (A): N 122.869 122.869 123.860 -0.991 RESID 11 (A): HA 4.544 4.544 4.587 -0.043 RESID 11 (A): CA 52.866 52.866 51.559 1.306 RESID 11 (A): H 8.299 8.299 8.005 0.294 RESID 12 (Y): N 117.351 117.351 120.954 -3.603 RESID 12 (Y): HA 5.220 5.220 5.503 -0.283 RESID 12 (Y): CA 57.621 57.621 56.076 1.545 RESID 12 (Y): CB 41.631 41.631 43.269 -1.638 RESID 12 (Y): H 8.340 8.340 8.047 0.293 RESID 13 (I): N 112.184 112.184 117.096 -4.912 RESID 13 (I): HA 5.052 5.052 4.908 0.144 RESID 13 (I): CA 59.995 59.995 60.036 -0.041 RESID 13 (I): CB 40.418 40.418 40.840 -0.422 RESID 13 (I): H 9.216 9.216 8.645 0.571 RESID 14 (Y): N 123.504 123.504 128.120 -4.616 RESID 14 (Y): HA 4.690 4.690 5.210 -0.520 RESID 14 (Y): CA 56.688 56.688 56.564 0.124 RESID 14 (Y): CB 40.564 40.564 40.624 -0.060 RESID 14 (Y): H 9.086 9.086 9.377 -0.291 RESID 15 (I): N 127.611 127.611 127.969 -0.358 RESID 15 (I): HA 4.288 4.288 4.738 -0.450 RESID 15 (I): CA 59.654 59.654 59.606 0.048 RESID 15 (I): CB 40.260 40.260 39.193 1.067 RESID 15 (I): H 8.448 8.448 7.437 1.011 RESID 16 (G): N 112.660 112.660 110.935 1.725 RESID 16 (G): CA 43.240 43.240 42.954 0.286 RESID 16 (G): H 9.438 9.438 8.483 0.955 RESID 17 (N): N 114.980 114.980 115.401 -0.421 RESID 17 (N): HA 4.439 4.439 4.303 0.136 RESID 17 (N): CA 53.251 53.251 54.303 -1.052 RESID 17 (N): CB 38.259 38.259 37.056 1.203 RESID 17 (N): H 8.497 8.497 8.830 -0.333 RESID 18 (L): N 115.182 115.182 114.730 0.452 RESID 18 (L): HA 4.068 4.068 4.603 -0.535 RESID 18 (L): CA 54.073 54.073 53.831 0.242 RESID 18 (L): CB 42.912 42.912 43.377 -0.465 RESID 18 (L): H 7.859 7.859 7.688 0.171 RESID 19 (N): N 122.392 122.392 119.644 2.748 RESID 19 (N): HA 4.464 4.464 4.688 -0.224 RESID 19 (N): CA 54.087 54.087 52.608 1.479 RESID 19 (N): CB 38.703 38.703 40.105 -1.402 RESID 19 (N): H 8.727 8.727 8.584 0.143 RESID 20 (R): N 126.283 126.283 125.679 0.604 RESID 20 (R): HA 3.937 3.937 4.022 -0.085 RESID 20 (R): CA 58.719 58.719 58.215 0.504 RESID 20 (R): CB 29.719 29.719 29.901 -0.182 RESID 20 (R): H 8.940 8.940 8.789 0.151 RESID 21 (E): N 117.166 117.166 116.971 0.195 RESID 21 (E): HA 4.321 4.321 4.081 0.240 RESID 21 (E): CA 56.778 56.778 57.463 -0.685 RESID 21 (E): H 8.867 8.867 8.233 0.634 RESID 22 (L): N 119.643 119.643 120.657 -1.014 RESID 22 (L): HA 4.540 4.540 4.169 0.371 RESID 22 (L): CA 55.505 55.505 55.309 0.196 RESID 22 (L): CB 42.251 42.251 42.122 0.129 RESID 22 (L): H 7.324 7.324 7.404 -0.080 RESID 23 (T): N 114.564 114.564 113.678 0.886 RESID 23 (T): HA 4.483 4.483 4.574 -0.091 RESID 23 (T): CA 60.155 60.155 59.705 0.450 RESID 23 (T): CB 73.000 73.000 71.056 1.944 RESID 23 (T): H 9.483 9.483 7.779 1.704 RESID 24 (E): N 120.458 120.458 121.514 -1.056 RESID 24 (E): HA 3.604 3.604 4.061 -0.457 RESID 24 (E): CA 62.158 62.158 59.920 2.238 RESID 24 (E): H 10.410 10.410 8.970 1.440 RESID 25 (G): N 105.261 105.261 107.704 -2.443 RESID 25 (G): CA 47.219 47.219 46.853 0.366 RESID 25 (G): H 8.402 8.402 8.428 -0.026 RESID 26 (D): N 122.820 122.820 122.920 -0.100 RESID 26 (D): HA 4.515 4.515 4.484 0.031 RESID 26 (D): CA 58.005 58.005 56.765 1.240 RESID 26 (D): CB 41.261 41.261 40.643 0.618 RESID 26 (D): H 7.539 7.539 7.685 -0.146 RESID 27 (I): N 118.686 118.686 120.588 -1.902 RESID 27 (I): HA 3.609 3.609 3.809 -0.200 RESID 27 (I): CA 65.348 65.348 65.249 0.099 RESID 27 (I): CB 37.789 37.789 38.050 -0.261 RESID 27 (I): H 7.832 7.832 8.090 -0.258 RESID 28 (L): N 119.737 119.737 120.341 -0.604 RESID 28 (L): HA 3.790 3.790 3.937 -0.147 RESID 28 (L): CA 59.040 59.040 58.598 0.442 RESID 28 (L): CB 42.520 42.520 41.690 0.830 RESID 28 (L): H 8.731 8.731 8.268 0.463 RESID 29 (T): N 119.509 119.509 115.384 4.125 RESID 29 (T): HA 4.045 4.045 3.960 0.085 RESID 29 (T): CA 67.196 67.196 66.895 0.301 RESID 29 (T): CB 69.194 69.194 68.758 0.436 RESID 29 (T): H 8.251 8.251 7.809 0.442 RESID 30 (V): N 117.974 117.974 121.248 -3.274 RESID 30 (V): HA 3.869 3.869 3.765 0.104 RESID 30 (V): CA 65.727 65.727 66.504 -0.777 RESID 30 (V): CB 32.912 32.912 31.742 1.170 RESID 30 (V): H 7.627 7.627 7.849 -0.222 RESID 31 (F): N 113.937 113.937 117.633 -3.696 RESID 31 (F): HA 3.908 3.908 4.767 -0.859 RESID 31 (F): CA 62.044 62.044 60.118 1.926 RESID 31 (F): CB 37.217 37.217 39.124 -1.907 RESID 31 (F): H 8.903 8.903 8.750 0.153 RESID 32 (S): N 118.854 118.854 116.843 2.011 RESID 32 (S): HA 5.405 5.405 4.105 1.300 RESID 32 (S): CA 61.282 61.282 62.177 -0.895 RESID 32 (S): CB 64.055 64.055 62.998 1.057 RESID 32 (S): H 8.024 8.024 8.568 -0.544 RESID 33 (E): N 121.203 121.203 120.925 0.278 RESID 33 (E): HA 2.246 2.246 3.990 -1.744 RESID 33 (E): CA 59.596 59.596 58.471 1.125 RESID 33 (E): H 6.935 6.935 7.957 -1.022 RESID 34 (Y): N 108.039 108.039 118.922 -10.883 RESID 34 (Y): HA 4.953 4.953 4.529 0.424 RESID 34 (Y): CA 57.226 57.226 57.344 -0.118 RESID 34 (Y): CB 38.821 38.821 37.163 1.658 RESID 34 (Y): H 6.254 6.254 7.567 -1.313 RESID 35 (G): N 103.601 103.601 107.090 -3.489 RESID 35 (G): CA 44.594 44.594 44.603 -0.009 RESID 35 (G): H 7.247 7.247 7.325 -0.078 RESID 36 (V): N 120.482 120.482 122.870 -2.388 RESID 36 (V): HA 4.537 4.537 4.121 0.416 RESID 36 (V): CA 59.942 59.942 60.886 -0.944 RESID 36 (V): CB 33.989 33.989 33.282 0.707 RESID 36 (V): H 8.549 8.549 7.715 0.834 RESID 37 (P): HA 4.543 4.543 4.232 0.311 RESID 37 (P): CA 62.043 62.043 62.224 -0.181 RESID 37 (P): CB 31.531 31.531 32.353 -0.822 RESID 38 (V): N 118.566 118.566 114.767 3.799 RESID 38 (V): HA 4.439 4.439 4.230 0.209 RESID 38 (V): CA 61.064 61.064 62.504 -1.440 RESID 38 (V): CB 32.842 32.842 32.642 0.200 RESID 38 (V): H 9.099 9.099 8.175 0.924 RESID 39 (D): N 118.912 118.912 118.480 0.432 RESID 39 (D): HA 4.920 4.920 4.792 0.128 RESID 39 (D): CA 54.860 54.860 54.026 0.834 RESID 39 (D): CB 44.441 44.441 44.816 -0.375 RESID 39 (D): H 7.300 7.300 7.581 -0.281 RESID 40 (V): N 123.365 123.365 120.597 2.768 RESID 40 (V): HA 4.759 4.759 4.396 0.363 RESID 40 (V): CA 61.259 61.259 61.397 -0.138 RESID 40 (V): CB 34.464 34.464 34.694 -0.230 RESID 40 (V): H 8.052 8.052 8.390 -0.338 RESID 41 (I): N 127.951 127.951 127.446 0.505 RESID 41 (I): HA 4.361 4.361 4.428 -0.067 RESID 41 (I): CA 60.204 60.204 60.495 -0.291 RESID 41 (I): CB 41.220 41.220 40.107 1.113 RESID 41 (I): H 9.031 9.031 8.920 0.111 RESID 42 (L): N 130.034 130.034 129.288 0.746 RESID 42 (L): HA 4.415 4.415 4.614 -0.199 RESID 42 (L): CA 53.832 53.832 53.807 0.025 RESID 42 (L): CB 44.353 44.353 44.239 0.115 RESID 42 (L): H 8.935 8.935 8.685 0.250 RESID 43 (S): N 121.977 121.977 119.571 2.406 RESID 43 (S): HA 4.092 4.092 4.610 -0.518 RESID 43 (S): CA 59.298 59.298 59.345 -0.047 RESID 43 (S): CB 62.879 62.879 63.619 -0.740 RESID 43 (S): H 8.088 8.088 8.600 -0.512 RESID 44 (R): N 125.852 125.852 121.735 4.117 RESID 44 (R): HA 4.906 4.906 4.966 -0.060 RESID 44 (R): CA 54.363 54.363 54.626 -0.263 RESID 44 (R): CB 34.095 34.095 34.019 0.076 RESID 44 (R): H 8.081 8.081 8.276 -0.195 RESID 45 (D): N 123.150 123.150 122.945 0.205 RESID 45 (D): HA 4.425 4.425 4.801 -0.376 RESID 45 (D): CA 54.728 54.728 53.837 0.892 RESID 45 (D): CB 43.318 43.318 41.917 1.401 RESID 45 (D): H 8.594 8.594 8.470 0.124 RESID 46 (E): N 127.786 127.786 124.244 3.542 RESID 46 (E): HA 4.048 4.048 4.098 -0.050 RESID 46 (E): CA 59.018 59.018 58.457 0.561 RESID 46 (E): CB 29.870 29.870 29.293 0.577 RESID 46 (E): H 9.250 9.250 8.869 0.381 RESID 47 (N): N 116.105 116.105 117.973 -1.868 RESID 47 (N): HA 4.825 4.825 4.557 0.268 RESID 47 (N): CA 55.321 55.321 55.351 -0.030 RESID 47 (N): CB 39.927 39.927 38.835 1.092 RESID 47 (N): H 8.857 8.857 8.515 0.342 RESID 48 (T): N 108.395 108.395 108.439 -0.044 RESID 48 (T): HA 4.461 4.461 4.526 -0.065 RESID 48 (T): CA 61.883 61.883 62.193 -0.310 RESID 48 (T): CB 71.194 71.194 71.438 -0.244 RESID 48 (T): H 8.539 8.539 7.609 0.930 RESID 49 (G): N 110.910 110.910 111.141 -0.231 RESID 49 (G): CA 45.706 45.706 45.032 0.674 RESID 49 (G): H 8.293 8.293 8.288 0.005 RESID 50 (E): N 120.328 120.328 120.797 -0.469 RESID 50 (E): HA 4.162 4.162 4.383 -0.221 RESID 50 (E): CA 56.540 56.540 56.060 0.480 RESID 50 (E): CB 30.948 30.948 30.659 0.289 RESID 50 (E): H 7.854 7.854 7.919 -0.065 RESID 51 (S): N 117.235 117.235 118.407 -1.172 RESID 51 (S): HA 4.391 4.391 4.557 -0.166 RESID 51 (S): CA 58.361 58.361 59.577 -1.216 RESID 51 (S): CB 64.438 64.438 63.696 0.742 RESID 51 (S): H 8.950 8.950 8.577 0.373 RESID 52 (Q): N 122.996 122.996 123.466 -0.470 RESID 52 (Q): HA 4.516 4.516 4.292 0.224 RESID 52 (Q): CA 55.406 55.406 56.028 -0.622 RESID 52 (Q): CB 29.624 29.624 29.226 0.398 RESID 52 (Q): H 8.929 8.929 8.417 0.512 RESID 53 (G): N 106.139 106.139 107.206 -1.067 RESID 53 (G): CA 46.434 46.434 44.763 1.671 RESID 53 (G): H 8.876 8.876 8.417 0.459 RESID 54 (F): N 112.294 112.294 118.551 -6.257 RESID 54 (F): HA 5.436 5.436 5.095 0.341 RESID 54 (F): CA 55.464 55.464 54.860 0.604 RESID 54 (F): CB 41.207 41.207 41.393 -0.186 RESID 54 (F): H 6.938 6.938 7.130 -0.192 RESID 55 (A): N 121.935 121.935 121.834 0.101 RESID 55 (A): HA 5.051 5.051 4.729 0.322 RESID 55 (A): CA 49.517 49.517 51.782 -2.265 RESID 55 (A): CB 24.966 24.966 22.183 2.783 RESID 55 (A): H 9.098 9.098 8.494 0.604 RESID 56 (Y): N 114.799 114.799 120.593 -5.794 RESID 56 (Y): HA 5.652 5.652 5.247 0.405 RESID 56 (Y): CA 56.128 56.128 56.595 -0.467 RESID 56 (Y): CB 42.405 42.405 41.006 1.399 RESID 56 (Y): H 8.572 8.572 9.091 -0.519 RESID 57 (L): N 123.129 123.129 123.327 -0.198 RESID 57 (L): HA 5.100 5.100 4.594 0.506 RESID 57 (L): CA 54.552 54.552 54.279 0.273 RESID 57 (L): H 8.600 8.600 9.146 -0.546 RESID 58 (K): N 126.556 126.556 124.033 2.523 RESID 58 (K): HA 4.553 4.553 4.135 0.418 RESID 58 (K): CA 54.518 54.518 55.144 -0.625 RESID 58 (K): CB 36.254 36.254 33.588 2.666 RESID 58 (K): H 8.389 8.389 8.105 0.284 RESID 59 (Y): N 126.761 126.761 126.786 -0.025 RESID 59 (Y): HA 5.061 5.061 4.530 0.531 RESID 59 (Y): CA 58.271 58.271 57.298 0.973 RESID 59 (Y): H 9.035 9.035 7.928 1.107 RESID 60 (E): N 120.097 120.097 122.445 -2.348 RESID 60 (E): HA 3.890 3.890 4.005 -0.115 RESID 60 (E): CA 59.244 59.244 58.068 1.176 RESID 60 (E): CB 31.145 31.145 30.215 0.930 RESID 60 (E): H 8.796 8.796 8.542 0.254 RESID 61 (D): N 117.697 117.697 118.812 -1.115 RESID 61 (D): HA 4.842 4.842 4.837 0.005 RESID 61 (D): CA 51.550 51.550 53.156 -1.606 RESID 61 (D): CB 43.258 43.258 41.782 1.476 RESID 61 (D): H 8.006 8.006 8.077 -0.071 RESID 62 (Q): N 126.321 126.321 122.063 4.258 RESID 62 (Q): HA 4.223 4.223 4.106 0.117 RESID 62 (Q): CA 58.637 58.637 58.442 0.195 RESID 62 (Q): CB 27.994 27.994 28.879 -0.885 RESID 62 (Q): H 9.053 9.053 8.711 0.342 RESID 63 (R): N 121.086 121.086 119.569 1.517 RESID 63 (R): HA 3.654 3.654 4.115 -0.461 RESID 63 (R): CA 58.971 58.971 59.431 -0.460 RESID 63 (R): H 8.960 8.960 8.439 0.521 RESID 64 (S): N 114.891 114.891 114.126 0.765 RESID 64 (S): HA 3.704 3.704 4.405 -0.701 RESID 64 (S): CA 63.589 63.589 61.875 1.714 RESID 64 (S): H 8.143 8.143 8.394 -0.251 RESID 65 (T): N 111.019 111.019 115.634 -4.615 RESID 65 (T): HA 3.765 3.765 3.812 -0.047 RESID 65 (T): CA 66.198 66.198 65.483 0.715 RESID 65 (T): CB 68.461 68.461 68.053 0.408 RESID 65 (T): H 7.633 7.633 7.698 -0.065 RESID 66 (I): N 123.242 123.242 121.614 1.628 RESID 66 (I): HA 3.673 3.673 3.850 -0.177 RESID 66 (I): CA 64.506 64.506 64.919 -0.414 RESID 66 (I): CB 38.668 38.668 37.752 0.916 RESID 66 (I): H 6.648 6.648 7.380 -0.732 RESID 67 (L): N 113.375 113.375 120.201 -6.826 RESID 67 (L): HA 3.627 3.627 3.930 -0.303 RESID 67 (L): CA 57.678 57.678 58.065 -0.387 RESID 67 (L): CB 41.866 41.866 41.539 0.327 RESID 67 (L): H 6.899 6.899 7.674 -0.775 RESID 68 (A): N 120.327 120.327 121.039 -0.712 RESID 68 (A): HA 3.406 3.406 3.548 -0.142 RESID 68 (A): CA 55.643 55.643 54.936 0.707 RESID 68 (A): CB 19.395 19.395 18.116 1.279 RESID 68 (A): H 8.201 8.201 7.798 0.403 RESID 69 (V): N 118.977 118.977 119.896 -0.919 RESID 69 (V): HA 3.221 3.221 3.532 -0.311 RESID 69 (V): CA 67.039 67.039 66.867 0.172 RESID 69 (V): CB 31.896 31.896 31.315 0.581 RESID 69 (V): H 8.235 8.235 7.869 0.366 RESID 70 (D): N 116.894 116.894 117.929 -1.035 RESID 70 (D): HA 3.941 3.941 4.351 -0.410 RESID 70 (D): CA 57.576 57.576 56.865 0.711 RESID 70 (D): CB 39.037 39.037 40.311 -1.274 RESID 70 (D): H 8.152 8.152 7.855 0.297 RESID 71 (N): N 110.936 110.936 116.699 -5.763 RESID 71 (N): HA 5.009 5.009 4.424 0.585 RESID 71 (N): CA 55.710 55.710 54.998 0.712 RESID 71 (N): CB 42.091 42.091 38.240 3.851 RESID 71 (N): H 7.562 7.562 8.178 -0.616 RESID 72 (L): N 116.460 116.460 117.488 -1.028 RESID 72 (L): HA 4.686 4.686 4.251 0.435 RESID 72 (L): CA 54.411 54.411 55.732 -1.321 RESID 72 (L): CB 42.477 42.477 41.476 1.001 RESID 72 (L): H 8.406 8.406 8.087 0.319 RESID 73 (N): N 118.618 118.618 118.236 0.382 RESID 73 (N): HA 4.419 4.419 4.462 -0.043 RESID 73 (N): CA 56.716 56.716 54.939 1.777 RESID 73 (N): CB 39.452 39.452 38.421 1.031 RESID 73 (N): H 6.956 6.956 8.010 -1.054 RESID 74 (G): N 116.095 116.095 113.951 2.144 RESID 74 (G): CA 45.912 45.912 44.925 0.987 RESID 74 (G): H 9.379 9.379 8.699 0.680 RESID 75 (F): N 123.354 123.354 123.999 -0.645 RESID 75 (F): HA 4.311 4.311 4.595 -0.284 RESID 75 (F): CA 58.979 58.979 56.417 2.562 RESID 75 (F): CB 41.709 41.709 40.091 1.618 RESID 75 (F): H 8.211 8.211 7.847 0.364 RESID 76 (K): N 127.267 127.267 126.657 0.610 RESID 76 (K): HA 4.598 4.598 4.277 0.321 RESID 76 (K): CA 56.529 56.529 55.332 1.197 RESID 76 (K): CB 33.073 33.073 32.600 0.473 RESID 76 (K): H 7.648 7.648 8.179 -0.531 RESID 77 (I): N 121.576 121.576 122.968 -1.392 RESID 77 (I): HA 4.406 4.406 3.955 0.451 RESID 77 (I): CA 60.214 60.214 60.772 -0.558 RESID 77 (I): CB 40.048 40.048 40.432 -0.384 RESID 77 (I): H 8.100 8.100 8.706 -0.606 RESID 78 (G): CA 47.118 47.118 45.238 1.880 RESID 79 (G): CA 45.171 45.171 44.897 0.274 RESID 80 (R): N 119.377 119.377 119.427 -0.050 RESID 80 (R): HA 4.650 4.650 4.566 0.084 RESID 80 (R): CA 54.849 54.849 54.081 0.768 RESID 80 (R): CB 33.411 33.411 33.970 -0.559 RESID 80 (R): H 7.379 7.379 7.413 -0.034 RESID 81 (A): N 126.782 126.782 125.523 1.259 RESID 81 (A): HA 4.137 4.137 4.678 -0.540 RESID 81 (A): CA 51.454 51.454 50.850 0.604 RESID 81 (A): CB 19.131 19.131 19.199 -0.068 RESID 81 (A): H 8.734 8.734 8.490 0.244 RESID 82 (L): N 125.769 125.769 122.776 2.993 RESID 82 (L): HA 4.390 4.390 4.791 -0.401 RESID 82 (L): CA 56.196 56.196 54.616 1.580 RESID 82 (L): CB 43.362 43.362 42.621 0.741 RESID 82 (L): H 8.736 8.736 8.254 0.482 RESID 83 (K): N 123.851 123.851 120.954 2.897 RESID 83 (K): HA 5.005 5.005 4.633 0.372 RESID 83 (K): CA 54.790 54.790 54.821 -0.031 RESID 83 (K): CB 34.212 34.212 35.017 -0.805 RESID 83 (K): H 7.838 7.838 8.459 -0.621 RESID 84 (I): N 125.629 125.629 127.397 -1.768 RESID 84 (I): HA 5.576 5.576 4.812 0.764 RESID 84 (I): CA 58.513 58.513 59.049 -0.536 RESID 84 (I): CB 40.310 40.310 37.492 2.818 RESID 84 (I): H 8.727 8.727 8.617 0.110 RESID 85 (D): N 124.427 124.427 127.308 -2.881 RESID 85 (D): HA 5.094 5.094 4.983 0.111 RESID 85 (D): CA 52.697 52.697 51.794 0.903 RESID 85 (D): CB 45.574 45.574 44.595 0.979 RESID 85 (D): H 8.960 8.960 8.738 0.222 RESID 86 (H): N 121.356 121.356 123.432 -2.076 RESID 86 (H): HA 4.635 4.635 4.422 0.213 RESID 86 (H): CA 58.158 58.158 56.732 1.426 RESID 86 (H): CB 31.368 31.368 30.487 0.881 RESID 86 (H): H 8.783 8.783 8.586 0.197 RESID 87 (T): N 114.331 114.331 118.902 -4.571 RESID 87 (T): HA 4.691 4.691 4.589 0.102 RESID 87 (T): CA 60.890 60.890 61.392 -0.502 RESID 87 (T): CB 70.215 70.215 70.955 -0.740 RESID 87 (T): H 8.032 8.032 8.839 -0.807 RESID 88 (F): N 118.673 118.673 123.568 -4.895 RESID 88 (F): HA 4.305 4.305 4.733 -0.428 RESID 88 (F): CA 58.926 58.926 57.324 1.602 RESID 88 (F): CB 39.673 39.673 39.707 -0.034 RESID 88 (F): H 8.233 8.233 8.896 -0.663 RESID 89 (Y): N 124.182 124.182 123.073 1.109 RESID 89 (Y): HA 4.193 4.193 4.149 0.044 RESID 89 (Y): CA 58.510 58.510 58.320 0.190 RESID 89 (Y): CB 39.993 39.993 38.778 1.215 RESID 89 (Y): H 8.246 8.246 7.796 0.450 RESID 90 (R): N 125.111 125.111 127.735 -2.624 RESID 90 (R): HA 4.219 4.219 4.170 0.049 RESID 90 (R): CA 52.511 52.511 53.290 -0.779 RESID 90 (R): CB 31.298 31.298 29.819 1.479 RESID 90 (R): H 7.223 7.223 7.788 -0.565 RESID 91 (P): HA 4.028 4.028 4.417 -0.389 RESID 91 (P): CA 62.759 62.759 62.485 0.274 RESID 91 (P): CB 32.074 32.074 32.289 -0.215 RESID 94 (S): HA 4.466 4.466 4.547 -0.081 RESID 94 (S): CA 58.273 58.273 57.657 0.616 RESID 94 (S): CB 63.656 63.656 64.240 -0.585 RESID 95 (L): HA 4.369 4.369 4.510 -0.141 RESID 95 (L): CA 55.482 55.482 55.972 -0.490 RESID 95 (L): CB 42.350 42.350 42.461 -0.111 RESID 97 (K): HA 4.197 4.197 4.017 0.180 RESID 97 (K): CA 56.923 56.923 57.377 -0.454 RESID 97 (K): CB 32.936 32.936 31.718 1.218 RESID 98 (Y): N 120.486 120.486 119.978 0.508 RESID 98 (Y): HA 4.477 4.477 4.671 -0.194 RESID 98 (Y): CA 58.249 58.249 57.239 1.010 RESID 98 (Y): CB 38.659 38.659 38.875 -0.216 RESID 98 (Y): H 7.979 7.979 7.789 0.190 RESID 99 (Y): N 120.784 120.784 125.851 -5.067 RESID 99 (Y): HA 4.455 4.455 4.020 0.435 RESID 99 (Y): CA 58.281 58.281 59.447 -1.166 RESID 99 (Y): CB 38.902 38.902 39.023 -0.121 RESID 99 (Y): H 7.918 7.918 8.183 -0.265 RESID 100 (E): N 122.033 122.033 120.387 1.646 RESID 100 (E): HA 4.171 4.171 3.970 0.201 RESID 100 (E): CA 56.766 56.766 59.396 -2.630 RESID 100 (E): H 8.055 8.055 8.733 -0.678 RESID 101 (A): N 124.629 124.629 123.140 1.489 RESID 101 (A): HA 4.283 4.283 4.037 0.246 RESID 101 (A): CA 52.795 52.795 55.285 -2.490 RESID 101 (A): CB 19.150 19.150 18.199 0.951 RESID 101 (A): H 8.040 8.040 8.309 -0.269 RESID 102 (V): N 119.031 119.031 119.207 -0.176 RESID 102 (V): HA 4.039 4.039 3.835 0.204 RESID 102 (V): CA 62.675 62.675 65.150 -2.475 RESID 102 (V): CB 32.610 32.610 31.212 1.398 RESID 102 (V): H 7.960 7.960 7.748 0.212 RESID 103 (K): N 124.562 124.562 120.101 4.461 RESID 103 (K): HA 4.258 4.258 3.735 0.523 RESID 103 (K): CA 56.797 56.797 59.881 -3.084 RESID 103 (K): CB 33.012 33.012 31.984 1.028 RESID 103 (K): H 8.207 8.207 7.377 0.830 RESID 104 (E): N 121.722 121.722 118.770 2.952 RESID 104 (E): HA 4.263 4.263 4.060 0.203 RESID 104 (E): CA 57.034 57.034 58.942 -1.908 RESID 104 (E): CB 30.351 30.351 29.599 0.752 RESID 104 (E): H 8.325 8.325 8.193 0.132 RESID 105 (E): N 121.479 121.479 119.553 1.926 RESID 105 (E): HA 4.264 4.264 4.069 0.195 RESID 105 (E): CA 56.802 56.802 58.865 -2.063 RESID 105 (E): CB 30.351 30.351 30.044 0.307 RESID 105 (E): H 8.288 8.288 7.854 0.434 RESID 106 (L): N 122.549 122.549 114.128 8.421 RESID 106 (L): HA 4.316 4.316 4.461 -0.145 RESID 106 (L): CA 55.545 55.545 55.378 0.167 RESID 106 (L): CB 42.538 42.538 42.793 -0.255 RESID 106 (L): H 8.154 8.154 7.594 0.560 RESID 107 (D): N 120.656 120.656 120.673 -0.017 RESID 107 (D): HA 4.587 4.587 4.286 0.301 RESID 107 (D): CA 54.715 54.715 56.160 -1.445 RESID 107 (D): CB 41.125 41.125 41.050 0.075 RESID 107 (D): H 8.273 8.273 8.110 0.163 RESID 108 (R): N 120.710 120.710 117.921 2.789 RESID 108 (R): HA 4.272 4.272 4.342 -0.070 RESID 108 (R): CA 56.778 56.778 57.016 -0.238 RESID 108 (R): CB 30.835 30.835 30.828 0.007 RESID 108 (R): H 8.041 8.041 8.497 -0.456 RESID 109 (D): N 120.647 120.647 119.495 1.152 RESID 109 (D): CA 54.862 54.862 53.749 1.113 RESID 109 (D): H 8.331 8.331 8.467 -0.136 RESID 110 (I): N 120.220 120.220 122.146 -1.926 RESID 110 (I): HA 4.140 4.140 4.187 -0.047 RESID 110 (I): CA 61.760 61.760 61.219 0.541 RESID 110 (I): CB 38.643 38.643 37.075 1.568 RESID 110 (I): H 7.910 7.910 7.985 -0.075 RESID 111 (V): N 122.698 122.698 121.376 1.322 RESID 111 (V): HA 4.095 4.095 4.257 -0.162 RESID 111 (V): CA 62.982 62.982 61.698 1.284 RESID 111 (V): CB 32.438 32.438 32.616 -0.178 RESID 111 (V): H 8.018 8.018 8.252 -0.234 RESID 112 (S): HA 4.439 4.439 4.121 0.318 RESID 112 (S): CA 58.581 58.581 59.977 -1.396 RESID 112 (S): CB 63.717 63.717 62.099 1.618 RESID 114 (N): HA 4.690 4.690 4.479 0.211 RESID 114 (N): CA 53.462 53.462 54.329 -0.867 RESID 114 (N): CB 39.073 39.073 37.106 1.967 RESID 115 (N): HA 4.690 4.690 4.447 0.243 RESID 115 (N): CA 53.476 53.476 53.806 -0.330 RESID 115 (N): CB 39.073 39.073 36.996 2.077 RESID 116 (A): N 123.691 123.691 120.989 2.702 RESID 116 (A): HA 4.355 4.355 4.528 -0.173 RESID 116 (A): CA 52.748 52.748 51.952 0.796 RESID 116 (A): CB 19.559 19.559 21.890 -2.331 RESID 116 (A): H 8.144 8.144 7.713 0.431 RESID 117 (E): N 120.174 120.174 120.732 -0.558 RESID 117 (E): HA 4.284 4.284 4.598 -0.314 RESID 117 (E): CA 56.731 56.731 55.306 1.425 RESID 117 (E): CB 29.944 29.944 31.902 -1.958 RESID 117 (E): H 8.234 8.234 8.460 -0.226 N HA C CA CB H RESID 3 (M): -2.839 0.246 ----- -0.664 -0.044 0.287 RESID 4 (G): -4.832 ----- ----- 0.446 ----- -0.342 RESID 5 (N): 3.712 0.055 ----- -0.108 1.173 -0.794 RESID 7 (Y): 4.210 0.181 ----- -0.782 2.488 -0.136 RESID 8 (K): 1.590 -0.114 ----- -0.028 -0.032 -0.075 RESID 9 (D): 2.423 0.145 ----- -0.820 1.511 -0.655 RESID 10 (N): 3.378 -0.121 ----- 0.291 0.042 -0.094 RESID 11 (A): -0.991 -0.043 ----- 1.306 ----- 0.294 RESID 12 (Y): -3.603 -0.283 ----- 1.545 -1.638 0.293 RESID 13 (I): -4.912 0.144 ----- -0.041 -0.422 0.571 RESID 14 (Y): -4.616 -0.520 ----- 0.124 -0.060 -0.291 RESID 15 (I): -0.358 -0.450 ----- 0.048 1.067 1.011 RESID 16 (G): 1.725 ----- ----- 0.286 ----- 0.955 RESID 17 (N): -0.421 0.136 ----- -1.052 1.203 -0.333 RESID 18 (L): 0.452 -0.535 ----- 0.242 -0.465 0.171 RESID 19 (N): 2.748 -0.224 ----- 1.479 -1.402 0.143 RESID 20 (R): 0.604 -0.085 ----- 0.504 -0.182 0.151 RESID 21 (E): 0.195 0.240 ----- -0.685 ----- 0.634 RESID 22 (L): -1.014 0.371 ----- 0.196 0.129 -0.080 RESID 23 (T): 0.886 -0.091 ----- 0.450 1.944 1.704 RESID 24 (E): -1.056 -0.457 ----- 2.238 ----- 1.440 RESID 25 (G): -2.443 ----- ----- 0.366 ----- -0.026 RESID 26 (D): -0.100 0.031 ----- 1.240 0.618 -0.146 RESID 27 (I): -1.902 -0.200 ----- 0.099 -0.261 -0.258 RESID 28 (L): -0.604 -0.147 ----- 0.442 0.830 0.463 RESID 29 (T): 4.125 0.085 ----- 0.301 0.436 0.442 RESID 30 (V): -3.274 0.104 ----- -0.777 1.170 -0.222 RESID 31 (F): -3.696 -0.859 ----- 1.926 -1.907 0.153 RESID 32 (S): 2.011 1.300 ----- -0.895 1.057 -0.544 RESID 33 (E): 0.278 -1.744 ----- 1.125 ----- -1.022 RESID 34 (Y): -10.883 0.424 ----- -0.118 1.658 -1.313 RESID 35 (G): -3.489 ----- ----- -0.009 ----- -0.078 RESID 36 (V): -2.388 0.416 ----- -0.944 0.707 0.834 RESID 37 (P): ----- 0.311 ----- -0.181 -0.822 ----- RESID 38 (V): 3.799 0.209 ----- -1.440 0.200 0.924 RESID 39 (D): 0.432 0.128 ----- 0.834 -0.375 -0.281 RESID 40 (V): 2.768 0.363 ----- -0.138 -0.230 -0.338 RESID 41 (I): 0.505 -0.067 ----- -0.291 1.113 0.111 RESID 42 (L): 0.746 -0.199 ----- 0.025 0.115 0.250 RESID 43 (S): 2.406 -0.518 ----- -0.047 -0.740 -0.512 RESID 44 (R): 4.117 -0.060 ----- -0.263 0.076 -0.195 RESID 45 (D): 0.205 -0.376 ----- 0.892 1.401 0.124 RESID 46 (E): 3.542 -0.050 ----- 0.561 0.577 0.381 RESID 47 (N): -1.868 0.268 ----- -0.030 1.092 0.342 RESID 48 (T): -0.044 -0.065 ----- -0.310 -0.244 0.930 RESID 49 (G): -0.231 ----- ----- 0.674 ----- 0.005 RESID 50 (E): -0.469 -0.221 ----- 0.480 0.289 -0.065 RESID 51 (S): -1.172 -0.166 ----- -1.216 0.742 0.373 RESID 52 (Q): -0.470 0.224 ----- -0.622 0.398 0.512 RESID 53 (G): -1.067 ----- ----- 1.671 ----- 0.459 RESID 54 (F): -6.257 0.341 ----- 0.604 -0.186 -0.192 RESID 55 (A): 0.101 0.322 ----- -2.265 2.783 0.604 RESID 56 (Y): -5.794 0.405 ----- -0.467 1.399 -0.519 RESID 57 (L): -0.198 0.506 ----- 0.273 ----- -0.546 RESID 58 (K): 2.523 0.418 ----- -0.625 2.666 0.284 RESID 59 (Y): -0.025 0.531 ----- 0.973 ----- 1.107 RESID 60 (E): -2.348 -0.115 ----- 1.176 0.930 0.254 RESID 61 (D): -1.115 0.005 ----- -1.606 1.476 -0.071 RESID 62 (Q): 4.258 0.117 ----- 0.195 -0.885 0.342 RESID 63 (R): 1.517 -0.461 ----- -0.460 ----- 0.521 RESID 64 (S): 0.765 -0.701 ----- 1.714 ----- -0.251 RESID 65 (T): -4.615 -0.047 ----- 0.715 0.408 -0.065 RESID 66 (I): 1.628 -0.177 ----- -0.414 0.916 -0.732 RESID 67 (L): -6.826 -0.303 ----- -0.387 0.327 -0.775 RESID 68 (A): -0.712 -0.142 ----- 0.707 1.279 0.403 RESID 69 (V): -0.919 -0.311 ----- 0.172 0.581 0.366 RESID 70 (D): -1.035 -0.410 ----- 0.711 -1.274 0.297 RESID 71 (N): -5.763 0.585 ----- 0.712 3.851 -0.616 RESID 72 (L): -1.028 0.435 ----- -1.321 1.001 0.319 RESID 73 (N): 0.382 -0.043 ----- 1.777 1.031 -1.054 RESID 74 (G): 2.144 ----- ----- 0.987 ----- 0.680 RESID 75 (F): -0.645 -0.284 ----- 2.562 1.618 0.364 RESID 76 (K): 0.610 0.321 ----- 1.197 0.473 -0.531 RESID 77 (I): -1.392 0.451 ----- -0.558 -0.384 -0.606 RESID 78 (G): ----- ----- ----- 1.880 ----- ----- RESID 79 (G): ----- ----- ----- 0.274 ----- ----- RESID 80 (R): -0.050 0.084 ----- 0.768 -0.559 -0.034 RESID 81 (A): 1.259 -0.540 ----- 0.604 -0.068 0.244 RESID 82 (L): 2.993 -0.401 ----- 1.580 0.741 0.482 RESID 83 (K): 2.897 0.372 ----- -0.031 -0.805 -0.621 RESID 84 (I): -1.768 0.764 ----- -0.536 2.818 0.110 RESID 85 (D): -2.881 0.111 ----- 0.903 0.979 0.222 RESID 86 (H): -2.076 0.213 ----- 1.426 0.881 0.197 RESID 87 (T): -4.571 0.102 ----- -0.502 -0.740 -0.807 RESID 88 (F): -4.895 -0.428 ----- 1.602 -0.034 -0.663 RESID 89 (Y): 1.109 0.044 ----- 0.190 1.215 0.450 RESID 90 (R): -2.624 0.049 ----- -0.779 1.479 -0.565 RESID 91 (P): ----- -0.389 ----- 0.274 -0.215 ----- RESID 94 (S): ----- -0.081 ----- 0.616 -0.585 ----- RESID 95 (L): ----- -0.141 ----- -0.490 -0.111 ----- RESID 97 (K): ----- 0.180 ----- -0.454 1.218 ----- RESID 98 (Y): 0.508 -0.194 ----- 1.010 -0.216 0.190 RESID 99 (Y): -5.067 0.435 ----- -1.166 -0.121 -0.265 RESID 100 (E): 1.646 0.201 ----- -2.630 ----- -0.678 RESID 101 (A): 1.489 0.246 ----- -2.490 0.951 -0.269 RESID 102 (V): -0.176 0.204 ----- -2.475 1.398 0.212 RESID 103 (K): 4.461 0.523 ----- -3.084 1.028 0.830 RESID 104 (E): 2.952 0.203 ----- -1.908 0.752 0.132 RESID 105 (E): 1.926 0.195 ----- -2.063 0.307 0.434 RESID 106 (L): 8.421 -0.145 ----- 0.167 -0.255 0.560 RESID 107 (D): -0.017 0.301 ----- -1.445 0.075 0.163 RESID 108 (R): 2.789 -0.070 ----- -0.238 0.007 -0.456 RESID 109 (D): 1.152 ----- ----- 1.113 ----- -0.136 RESID 110 (I): -1.926 -0.047 ----- 0.541 1.568 -0.075 RESID 111 (V): 1.322 -0.162 ----- 1.284 -0.178 -0.234 RESID 112 (S): ----- 0.318 ----- -1.396 1.618 ----- RESID 114 (N): ----- 0.211 ----- -0.867 1.967 ----- RESID 115 (N): ----- 0.243 ----- -0.330 2.077 ----- RESID 116 (A): 2.702 -0.173 ----- 0.796 -2.331 0.431 RESID 117 (E): -0.558 -0.314 ----- 1.425 -1.958 -0.226 DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 100 Average Difference: 0.256 +/- 2.968 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 117 Average Difference: -0.041 +/- 0.393 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: 1.089 ppm Count: 111 Average Difference: -0.087 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 92 Average Difference: -0.488 +/- 1.087 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 100 Average Difference: -0.054 +/- 0.537 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.616 -0.281 RESID 2 (A): CA 53.634 53.634 51.836 1.798 RESID 2 (A): CB 19.441 19.441 20.211 -0.770 RESID 3 (M): N 120.791 120.791 119.364 1.427 RESID 3 (M): HA 4.499 4.499 4.225 0.274 RESID 3 (M): CA 55.772 55.772 55.702 0.070 RESID 3 (M): CB 32.968 32.968 31.624 1.344 RESID 3 (M): H 8.636 8.636 8.443 0.193 RESID 4 (G): N 109.879 109.879 107.116 2.763 RESID 4 (G): CA 45.531 45.531 44.644 0.887 RESID 4 (G): H 8.391 8.391 7.996 0.395 RESID 5 (N): N 124.309 124.309 116.759 7.550 RESID 5 (N): HA 4.661 4.661 4.947 -0.286 RESID 5 (N): CA 53.419 53.419 52.087 1.332 RESID 5 (N): CB 39.059 39.059 40.644 -1.585 RESID 5 (N): H 7.954 7.954 8.276 -0.322 RESID 7 (Y): N 120.088 120.088 117.553 2.535 RESID 7 (Y): HA 4.463 4.463 4.554 -0.091 RESID 7 (Y): CA 58.098 58.098 58.064 0.034 RESID 7 (Y): CB 38.252 38.252 39.877 -1.625 RESID 7 (Y): H 8.013 8.013 7.690 0.323 RESID 8 (K): N 121.766 121.766 123.685 -1.919 RESID 8 (K): HA 4.174 4.174 4.334 -0.160 RESID 8 (K): CA 56.835 56.835 55.577 1.258 RESID 8 (K): CB 32.997 32.997 33.908 -0.911 RESID 8 (K): H 7.845 7.845 7.352 0.493 RESID 9 (D): N 119.739 119.739 119.223 0.516 RESID 9 (D): HA 4.477 4.477 4.521 -0.044 RESID 9 (D): CA 54.660 54.660 53.537 1.123 RESID 9 (D): CB 41.100 41.100 40.493 0.607 RESID 9 (D): H 8.043 8.043 8.367 -0.324 RESID 10 (N): N 119.260 119.260 117.510 1.750 RESID 10 (N): HA 4.875 4.875 4.437 0.438 RESID 10 (N): CA 53.255 53.255 52.578 0.677 RESID 10 (N): CB 39.105 39.105 38.409 0.696 RESID 10 (N): H 8.174 8.174 7.915 0.259 RESID 11 (A): N 122.869 122.869 122.243 0.626 RESID 11 (A): HA 4.544 4.544 4.314 0.230 RESID 11 (A): CA 52.866 52.866 52.213 0.653 RESID 11 (A): H 8.299 8.299 7.366 0.933 RESID 12 (Y): N 117.351 117.351 118.942 -1.591 RESID 12 (Y): HA 5.220 5.220 5.187 0.033 RESID 12 (Y): CA 57.621 57.621 56.503 1.118 RESID 12 (Y): CB 41.631 41.631 42.867 -1.236 RESID 12 (Y): H 8.340 8.340 8.094 0.246 RESID 13 (I): N 112.184 112.184 120.681 -8.497 RESID 13 (I): HA 5.052 5.052 4.547 0.505 RESID 13 (I): CA 59.995 59.995 60.887 -0.892 RESID 13 (I): CB 40.418 40.418 38.793 1.625 RESID 13 (I): H 9.216 9.216 8.649 0.567 RESID 14 (Y): N 123.504 123.504 130.264 -6.760 RESID 14 (Y): HA 4.690 4.690 4.592 0.098 RESID 14 (Y): CA 56.688 56.688 58.021 -1.333 RESID 14 (Y): CB 40.564 40.564 39.463 1.101 RESID 14 (Y): H 9.086 9.086 9.308 -0.222 RESID 15 (I): N 127.611 127.611 128.556 -0.945 RESID 15 (I): HA 4.288 4.288 4.744 -0.456 RESID 15 (I): CA 59.654 59.654 59.963 -0.309 RESID 15 (I): CB 40.260 40.260 39.256 1.004 RESID 15 (I): H 8.448 8.448 7.867 0.581 RESID 16 (G): N 112.660 112.660 112.666 -0.006 RESID 16 (G): CA 43.240 43.240 42.859 0.381 RESID 16 (G): H 9.438 9.438 8.536 0.902 RESID 17 (N): N 114.980 114.980 115.679 -0.699 RESID 17 (N): HA 4.439 4.439 4.326 0.113 RESID 17 (N): CA 53.251 53.251 53.765 -0.514 RESID 17 (N): CB 38.259 38.259 38.189 0.070 RESID 17 (N): H 8.497 8.497 8.721 -0.224 RESID 18 (L): N 115.182 115.182 120.173 -4.991 RESID 18 (L): HA 4.068 4.068 4.576 -0.508 RESID 18 (L): CA 54.073 54.073 54.326 -0.253 RESID 18 (L): CB 42.912 42.912 43.473 -0.561 RESID 18 (L): H 7.859 7.859 7.913 -0.054 RESID 19 (N): N 122.392 122.392 123.872 -1.480 RESID 19 (N): HA 4.464 4.464 4.745 -0.281 RESID 19 (N): CA 54.087 54.087 52.505 1.581 RESID 19 (N): CB 38.703 38.703 39.902 -1.199 RESID 19 (N): H 8.727 8.727 8.780 -0.053 RESID 20 (R): N 126.283 126.283 124.496 1.787 RESID 20 (R): HA 3.937 3.937 4.027 -0.090 RESID 20 (R): CA 58.719 58.719 58.671 0.048 RESID 20 (R): CB 29.719 29.719 29.723 -0.004 RESID 20 (R): H 8.940 8.940 8.620 0.320 RESID 21 (E): N 117.166 117.166 117.690 -0.524 RESID 21 (E): HA 4.321 4.321 4.179 0.142 RESID 21 (E): CA 56.778 56.778 57.487 -0.709 RESID 21 (E): H 8.867 8.867 8.178 0.689 RESID 22 (L): N 119.643 119.643 121.139 -1.496 RESID 22 (L): HA 4.540 4.540 4.407 0.133 RESID 22 (L): CA 55.505 55.505 54.739 0.766 RESID 22 (L): CB 42.251 42.251 42.208 0.043 RESID 22 (L): H 7.324 7.324 7.637 -0.313 RESID 23 (T): N 114.564 114.564 116.215 -1.651 RESID 23 (T): HA 4.483 4.483 4.513 -0.030 RESID 23 (T): CA 60.155 60.155 59.733 0.422 RESID 23 (T): CB 73.000 73.000 71.082 1.918 RESID 23 (T): H 9.483 9.483 8.193 1.290 RESID 24 (E): N 120.458 120.458 120.948 -0.490 RESID 24 (E): HA 3.604 3.604 4.053 -0.449 RESID 24 (E): CA 62.158 62.158 59.901 2.257 RESID 24 (E): H 10.410 10.410 8.894 1.516 RESID 25 (G): N 105.261 105.261 107.681 -2.420 RESID 25 (G): CA 47.219 47.219 47.163 0.056 RESID 25 (G): H 8.402 8.402 8.038 0.364 RESID 26 (D): N 122.820 122.820 122.061 0.759 RESID 26 (D): HA 4.515 4.515 4.446 0.069 RESID 26 (D): CA 58.005 58.005 57.025 0.980 RESID 26 (D): CB 41.261 41.261 40.840 0.421 RESID 26 (D): H 7.539 7.539 8.427 -0.888 RESID 27 (I): N 118.686 118.686 120.541 -1.855 RESID 27 (I): HA 3.609 3.609 3.791 -0.182 RESID 27 (I): CA 65.348 65.348 65.353 -0.005 RESID 27 (I): CB 37.789 37.789 38.053 -0.264 RESID 27 (I): H 7.832 7.832 7.788 0.044 RESID 28 (L): N 119.737 119.737 120.448 -0.711 RESID 28 (L): HA 3.790 3.790 3.923 -0.133 RESID 28 (L): CA 59.040 59.040 58.626 0.415 RESID 28 (L): CB 42.520 42.520 41.685 0.835 RESID 28 (L): H 8.731 8.731 8.204 0.527 RESID 29 (T): N 119.509 119.509 115.380 4.129 RESID 29 (T): HA 4.045 4.045 3.954 0.091 RESID 29 (T): CA 67.196 67.196 67.086 0.110 RESID 29 (T): CB 69.194 69.194 68.574 0.620 RESID 29 (T): H 8.251 8.251 7.802 0.449 RESID 30 (V): N 117.974 117.974 121.211 -3.237 RESID 30 (V): HA 3.869 3.869 3.725 0.144 RESID 30 (V): CA 65.727 65.727 66.388 -0.661 RESID 30 (V): CB 32.912 32.912 31.975 0.937 RESID 30 (V): H 7.627 7.627 7.745 -0.118 RESID 31 (F): N 113.937 113.937 116.093 -2.156 RESID 31 (F): HA 3.908 3.908 4.593 -0.685 RESID 31 (F): CA 62.044 62.044 59.946 2.099 RESID 31 (F): CB 37.217 37.217 39.013 -1.796 RESID 31 (F): H 8.903 8.903 8.354 0.549 RESID 32 (S): N 118.854 118.854 116.539 2.315 RESID 32 (S): HA 5.405 5.405 4.134 1.271 RESID 32 (S): CA 61.282 61.282 62.345 -1.063 RESID 32 (S): CB 64.055 64.055 63.108 0.947 RESID 32 (S): H 8.024 8.024 8.488 -0.464 RESID 33 (E): N 121.203 121.203 119.091 2.112 RESID 33 (E): HA 2.246 2.246 3.997 -1.751 RESID 33 (E): CA 59.596 59.596 58.088 1.508 RESID 33 (E): H 6.935 6.935 7.916 -0.981 RESID 34 (Y): N 108.039 108.039 119.263 -11.224 RESID 34 (Y): HA 4.953 4.953 4.641 0.312 RESID 34 (Y): CA 57.226 57.226 56.391 0.836 RESID 34 (Y): CB 38.821 38.821 37.703 1.118 RESID 34 (Y): H 6.254 6.254 7.178 -0.924 RESID 35 (G): N 103.601 103.601 108.219 -4.618 RESID 35 (G): CA 44.594 44.594 44.832 -0.238 RESID 35 (G): H 7.247 7.247 7.531 -0.284 RESID 36 (V): N 120.482 120.482 123.122 -2.640 RESID 36 (V): HA 4.537 4.537 4.215 0.322 RESID 36 (V): CA 59.942 59.942 60.340 -0.398 RESID 36 (V): CB 33.989 33.989 32.826 1.163 RESID 36 (V): H 8.549 8.549 7.690 0.859 RESID 37 (P): HA 4.543 4.543 4.669 -0.126 RESID 37 (P): CA 62.043 62.043 62.335 -0.292 RESID 37 (P): CB 31.531 31.531 32.615 -1.084 RESID 38 (V): N 118.566 118.566 115.460 3.106 RESID 38 (V): HA 4.439 4.439 4.327 0.112 RESID 38 (V): CA 61.064 61.064 62.390 -1.326 RESID 38 (V): CB 32.842 32.842 32.765 0.077 RESID 38 (V): H 9.099 9.099 8.132 0.967 RESID 39 (D): N 118.912 118.912 119.072 -0.160 RESID 39 (D): HA 4.920 4.920 4.791 0.129 RESID 39 (D): CA 54.860 54.860 54.377 0.484 RESID 39 (D): CB 44.441 44.441 44.600 -0.159 RESID 39 (D): H 7.300 7.300 7.588 -0.288 RESID 40 (V): N 123.365 123.365 123.726 -0.361 RESID 40 (V): HA 4.759 4.759 4.604 0.155 RESID 40 (V): CA 61.259 61.259 61.139 0.120 RESID 40 (V): CB 34.464 34.464 34.030 0.434 RESID 40 (V): H 8.052 8.052 8.462 -0.410 RESID 41 (I): N 127.951 127.951 128.311 -0.360 RESID 41 (I): HA 4.361 4.361 4.278 0.083 RESID 41 (I): CA 60.204 60.204 60.821 -0.617 RESID 41 (I): CB 41.220 41.220 39.365 1.855 RESID 41 (I): H 9.031 9.031 8.572 0.459 RESID 42 (L): N 130.034 130.034 129.737 0.297 RESID 42 (L): HA 4.415 4.415 4.579 -0.164 RESID 42 (L): CA 53.832 53.832 54.025 -0.193 RESID 42 (L): CB 44.353 44.353 43.995 0.358 RESID 42 (L): H 8.935 8.935 8.603 0.332 RESID 43 (S): N 121.977 121.977 120.884 1.093 RESID 43 (S): HA 4.092 4.092 4.435 -0.343 RESID 43 (S): CA 59.298 59.298 58.513 0.785 RESID 43 (S): CB 62.879 62.879 63.981 -1.102 RESID 43 (S): H 8.088 8.088 8.464 -0.376 RESID 44 (R): N 125.852 125.852 123.967 1.885 RESID 44 (R): HA 4.906 4.906 4.405 0.501 RESID 44 (R): CA 54.363 54.363 54.920 -0.557 RESID 44 (R): CB 34.095 34.095 34.144 -0.049 RESID 44 (R): H 8.081 8.081 8.212 -0.131 RESID 45 (D): N 123.150 123.150 122.168 0.982 RESID 45 (D): HA 4.425 4.425 4.678 -0.253 RESID 45 (D): CA 54.728 54.728 53.942 0.786 RESID 45 (D): CB 43.318 43.318 41.786 1.532 RESID 45 (D): H 8.594 8.594 8.536 0.058 RESID 46 (E): N 127.786 127.786 125.076 2.710 RESID 46 (E): HA 4.048 4.048 4.011 0.037 RESID 46 (E): CA 59.018 59.018 58.866 0.152 RESID 46 (E): CB 29.870 29.870 29.343 0.527 RESID 46 (E): H 9.250 9.250 8.677 0.573 RESID 47 (N): N 116.105 116.105 117.929 -1.824 RESID 47 (N): HA 4.825 4.825 4.581 0.244 RESID 47 (N): CA 55.321 55.321 55.167 0.154 RESID 47 (N): CB 39.927 39.927 38.549 1.378 RESID 47 (N): H 8.857 8.857 8.560 0.297 RESID 48 (T): N 108.395 108.395 106.599 1.796 RESID 48 (T): HA 4.461 4.461 4.548 -0.087 RESID 48 (T): CA 61.883 61.883 62.366 -0.483 RESID 48 (T): CB 71.194 71.194 71.267 -0.073 RESID 48 (T): H 8.539 8.539 7.551 0.988 RESID 49 (G): N 110.910 110.910 111.400 -0.490 RESID 49 (G): CA 45.706 45.706 45.487 0.219 RESID 49 (G): H 8.293 8.293 8.444 -0.151 RESID 50 (E): N 120.328 120.328 120.987 -0.659 RESID 50 (E): HA 4.162 4.162 4.238 -0.076 RESID 50 (E): CA 56.540 56.540 57.835 -1.295 RESID 50 (E): CB 30.948 30.948 30.485 0.463 RESID 50 (E): H 7.854 7.854 7.978 -0.124 RESID 51 (S): N 117.235 117.235 111.126 6.109 RESID 51 (S): HA 4.391 4.391 4.515 -0.124 RESID 51 (S): CA 58.361 58.361 57.508 0.853 RESID 51 (S): CB 64.438 64.438 64.525 -0.087 RESID 51 (S): H 8.950 8.950 8.136 0.814 RESID 52 (Q): N 122.996 122.996 124.154 -1.158 RESID 52 (Q): HA 4.516 4.516 4.299 0.217 RESID 52 (Q): CA 55.406 55.406 55.912 -0.506 RESID 52 (Q): CB 29.624 29.624 29.106 0.518 RESID 52 (Q): H 8.929 8.929 8.105 0.824 RESID 53 (G): N 106.139 106.139 106.814 -0.675 RESID 53 (G): CA 46.434 46.434 45.481 0.953 RESID 53 (G): H 8.876 8.876 7.804 1.072 RESID 54 (F): N 112.294 112.294 115.143 -2.849 RESID 54 (F): HA 5.436 5.436 5.492 -0.056 RESID 54 (F): CA 55.464 55.464 54.244 1.220 RESID 54 (F): CB 41.207 41.207 41.283 -0.076 RESID 54 (F): H 6.938 6.938 6.698 0.240 RESID 55 (A): N 121.935 121.935 119.994 1.941 RESID 55 (A): HA 5.051 5.051 4.434 0.617 RESID 55 (A): CA 49.517 49.517 51.435 -1.918 RESID 55 (A): CB 24.966 24.966 22.161 2.805 RESID 55 (A): H 9.098 9.098 8.127 0.971 RESID 56 (Y): N 114.799 114.799 117.971 -3.172 RESID 56 (Y): HA 5.652 5.652 5.186 0.466 RESID 56 (Y): CA 56.128 56.128 57.084 -0.956 RESID 56 (Y): CB 42.405 42.405 40.987 1.418 RESID 56 (Y): H 8.572 8.572 8.642 -0.070 RESID 57 (L): N 123.129 123.129 122.969 0.160 RESID 57 (L): HA 5.100 5.100 4.718 0.382 RESID 57 (L): CA 54.552 54.552 54.018 0.534 RESID 57 (L): H 8.600 8.600 8.595 0.005 RESID 58 (K): N 126.556 126.556 128.220 -1.664 RESID 58 (K): HA 4.553 4.553 4.489 0.064 RESID 58 (K): CA 54.518 54.518 53.943 0.575 RESID 58 (K): CB 36.254 36.254 33.109 3.145 RESID 58 (K): H 8.389 8.389 8.162 0.227 RESID 59 (Y): N 126.761 126.761 121.650 5.111 RESID 59 (Y): HA 5.061 5.061 4.791 0.270 RESID 59 (Y): CA 58.271 58.271 55.457 2.814 RESID 59 (Y): H 9.035 9.035 7.853 1.182 RESID 60 (E): N 120.097 120.097 120.899 -0.802 RESID 60 (E): HA 3.890 3.890 4.243 -0.353 RESID 60 (E): CA 59.244 59.244 56.666 2.579 RESID 60 (E): CB 31.145 31.145 30.304 0.841 RESID 60 (E): H 8.796 8.796 8.919 -0.123 RESID 61 (D): N 117.697 117.697 119.224 -1.527 RESID 61 (D): HA 4.842 4.842 4.978 -0.136 RESID 61 (D): CA 51.550 51.550 53.206 -1.657 RESID 61 (D): CB 43.258 43.258 42.003 1.255 RESID 61 (D): H 8.006 8.006 8.321 -0.315 RESID 62 (Q): N 126.321 126.321 122.434 3.887 RESID 62 (Q): HA 4.223 4.223 3.551 0.672 RESID 62 (Q): CA 58.637 58.637 59.058 -0.421 RESID 62 (Q): CB 27.994 27.994 29.041 -1.047 RESID 62 (Q): H 9.053 9.053 8.920 0.133 RESID 63 (R): N 121.086 121.086 117.363 3.723 RESID 63 (R): HA 3.654 3.654 4.057 -0.403 RESID 63 (R): CA 58.971 58.971 58.150 0.821 RESID 63 (R): H 8.960 8.960 8.617 0.343 RESID 64 (S): N 114.891 114.891 113.943 0.948 RESID 64 (S): HA 3.704 3.704 4.278 -0.574 RESID 64 (S): CA 63.589 63.589 61.629 1.960 RESID 64 (S): H 8.143 8.143 7.747 0.396 RESID 65 (T): N 111.019 111.019 115.478 -4.459 RESID 65 (T): HA 3.765 3.765 4.038 -0.273 RESID 65 (T): CA 66.198 66.198 65.553 0.645 RESID 65 (T): CB 68.461 68.461 68.433 0.028 RESID 65 (T): H 7.633 7.633 7.339 0.294 RESID 66 (I): N 123.242 123.242 122.423 0.819 RESID 66 (I): HA 3.673 3.673 3.702 -0.029 RESID 66 (I): CA 64.506 64.506 64.745 -0.239 RESID 66 (I): CB 38.668 38.668 37.678 0.990 RESID 66 (I): H 6.648 6.648 7.311 -0.663 RESID 67 (L): N 113.375 113.375 119.794 -6.419 RESID 67 (L): HA 3.627 3.627 3.821 -0.194 RESID 67 (L): CA 57.678 57.678 58.249 -0.571 RESID 67 (L): CB 41.866 41.866 41.596 0.270 RESID 67 (L): H 6.899 6.899 7.614 -0.715 RESID 68 (A): N 120.327 120.327 121.327 -1.000 RESID 68 (A): HA 3.406 3.406 3.580 -0.174 RESID 68 (A): CA 55.643 55.643 54.773 0.870 RESID 68 (A): CB 19.395 19.395 18.254 1.141 RESID 68 (A): H 8.201 8.201 7.708 0.493 RESID 69 (V): N 118.977 118.977 117.734 1.243 RESID 69 (V): HA 3.221 3.221 3.709 -0.488 RESID 69 (V): CA 67.039 67.039 65.744 1.295 RESID 69 (V): CB 31.896 31.896 31.965 -0.069 RESID 69 (V): H 8.235 8.235 8.199 0.036 RESID 70 (D): N 116.894 116.894 118.090 -1.196 RESID 70 (D): HA 3.941 3.941 4.576 -0.635 RESID 70 (D): CA 57.576 57.576 56.204 1.372 RESID 70 (D): CB 39.037 39.037 41.360 -2.323 RESID 70 (D): H 8.152 8.152 7.747 0.405 RESID 71 (N): N 110.936 110.936 116.675 -5.739 RESID 71 (N): HA 5.009 5.009 4.628 0.381 RESID 71 (N): CA 55.710 55.710 53.937 1.773 RESID 71 (N): CB 42.091 42.091 39.468 2.623 RESID 71 (N): H 7.562 7.562 7.783 -0.221 RESID 72 (L): N 116.460 116.460 119.334 -2.874 RESID 72 (L): HA 4.686 4.686 4.206 0.480 RESID 72 (L): CA 54.411 54.411 55.698 -1.287 RESID 72 (L): CB 42.477 42.477 41.338 1.139 RESID 72 (L): H 8.406 8.406 8.031 0.375 RESID 73 (N): N 118.618 118.618 117.380 1.238 RESID 73 (N): HA 4.419 4.419 4.589 -0.170 RESID 73 (N): CA 56.716 56.716 54.227 2.489 RESID 73 (N): CB 39.452 39.452 38.475 0.977 RESID 73 (N): H 6.956 6.956 7.459 -0.503 RESID 74 (G): N 116.095 116.095 114.157 1.938 RESID 74 (G): CA 45.912 45.912 45.253 0.659 RESID 74 (G): H 9.379 9.379 8.276 1.103 RESID 75 (F): N 123.354 123.354 122.360 0.994 RESID 75 (F): HA 4.311 4.311 4.547 -0.236 RESID 75 (F): CA 58.979 58.979 56.654 2.325 RESID 75 (F): CB 41.709 41.709 40.421 1.288 RESID 75 (F): H 8.211 8.211 7.493 0.718 RESID 76 (K): N 127.267 127.267 127.760 -0.493 RESID 76 (K): HA 4.598 4.598 4.273 0.325 RESID 76 (K): CA 56.529 56.529 56.468 0.061 RESID 76 (K): CB 33.073 33.073 32.159 0.914 RESID 76 (K): H 7.648 7.648 8.089 -0.441 RESID 77 (I): N 121.576 121.576 124.471 -2.895 RESID 77 (I): HA 4.406 4.406 4.169 0.237 RESID 77 (I): CA 60.214 60.214 60.651 -0.437 RESID 77 (I): CB 40.048 40.048 40.555 -0.507 RESID 77 (I): H 8.100 8.100 8.851 -0.751 RESID 78 (G): CA 47.118 47.118 45.361 1.757 RESID 79 (G): CA 45.171 45.171 44.758 0.413 RESID 80 (R): N 119.377 119.377 121.135 -1.758 RESID 80 (R): HA 4.650 4.650 4.638 0.012 RESID 80 (R): CA 54.849 54.849 53.920 0.929 RESID 80 (R): CB 33.411 33.411 33.007 0.404 RESID 80 (R): H 7.379 7.379 7.560 -0.181 RESID 81 (A): N 126.782 126.782 124.897 1.885 RESID 81 (A): HA 4.137 4.137 4.276 -0.139 RESID 81 (A): CA 51.454 51.454 51.605 -0.151 RESID 81 (A): CB 19.131 19.131 19.545 -0.414 RESID 81 (A): H 8.734 8.734 8.373 0.361 RESID 82 (L): N 125.769 125.769 123.392 2.377 RESID 82 (L): HA 4.390 4.390 4.387 0.003 RESID 82 (L): CA 56.196 56.196 54.813 1.383 RESID 82 (L): CB 43.362 43.362 43.824 -0.462 RESID 82 (L): H 8.736 8.736 8.028 0.708 RESID 83 (K): N 123.851 123.851 125.291 -1.440 RESID 83 (K): HA 5.005 5.005 4.687 0.318 RESID 83 (K): CA 54.790 54.790 55.483 -0.693 RESID 83 (K): CB 34.212 34.212 34.153 0.059 RESID 83 (K): H 7.838 7.838 8.356 -0.518 RESID 84 (I): N 125.629 125.629 127.022 -1.393 RESID 84 (I): HA 5.576 5.576 5.252 0.324 RESID 84 (I): CA 58.513 58.513 58.471 0.042 RESID 84 (I): CB 40.310 40.310 38.633 1.677 RESID 84 (I): H 8.727 8.727 8.204 0.523 RESID 85 (D): N 124.427 124.427 127.002 -2.575 RESID 85 (D): HA 5.094 5.094 4.921 0.173 RESID 85 (D): CA 52.697 52.697 52.938 -0.241 RESID 85 (D): CB 45.574 45.574 44.181 1.393 RESID 85 (D): H 8.960 8.960 8.751 0.209 RESID 86 (H): N 121.356 121.356 122.624 -1.268 RESID 86 (H): HA 4.635 4.635 4.802 -0.167 RESID 86 (H): CA 58.158 58.158 56.954 1.204 RESID 86 (H): CB 31.368 31.368 31.371 -0.003 RESID 86 (H): H 8.783 8.783 8.669 0.114 RESID 87 (T): N 114.331 114.331 116.947 -2.616 RESID 87 (T): HA 4.691 4.691 4.740 -0.049 RESID 87 (T): CA 60.890 60.890 59.883 1.007 RESID 87 (T): CB 70.215 70.215 70.251 -0.036 RESID 87 (T): H 8.032 8.032 8.780 -0.748 RESID 88 (F): N 118.673 118.673 120.991 -2.318 RESID 88 (F): HA 4.305 4.305 5.171 -0.866 RESID 88 (F): CA 58.926 58.926 55.119 3.807 RESID 88 (F): CB 39.673 39.673 38.558 1.115 RESID 88 (F): H 8.233 8.233 8.096 0.137 RESID 89 (Y): N 124.182 124.182 120.764 3.418 RESID 89 (Y): HA 4.193 4.193 4.174 0.019 RESID 89 (Y): CA 58.510 58.510 56.693 1.817 RESID 89 (Y): CB 39.993 39.993 38.674 1.319 RESID 89 (Y): H 8.246 8.246 7.364 0.882 RESID 90 (R): N 125.111 125.111 126.839 -1.728 RESID 90 (R): HA 4.219 4.219 4.191 0.028 RESID 90 (R): CA 52.511 52.511 54.207 -1.696 RESID 90 (R): CB 31.298 31.298 29.994 1.304 RESID 90 (R): H 7.223 7.223 8.582 -1.359 RESID 91 (P): HA 4.028 4.028 3.996 0.032 RESID 91 (P): CA 62.759 62.759 62.684 0.075 RESID 91 (P): CB 32.074 32.074 31.843 0.231 RESID 94 (S): HA 4.466 4.466 4.320 0.146 RESID 94 (S): CA 58.273 58.273 59.189 -0.916 RESID 94 (S): CB 63.656 63.656 62.763 0.893 RESID 95 (L): HA 4.369 4.369 4.661 -0.292 RESID 95 (L): CA 55.482 55.482 54.906 0.576 RESID 95 (L): CB 42.350 42.350 43.533 -1.183 RESID 97 (K): HA 4.197 4.197 4.086 0.111 RESID 97 (K): CA 56.923 56.923 57.047 -0.124 RESID 97 (K): CB 32.936 32.936 32.320 0.616 RESID 98 (Y): N 120.486 120.486 124.242 -3.756 RESID 98 (Y): HA 4.477 4.477 4.506 -0.029 RESID 98 (Y): CA 58.249 58.249 58.552 -0.303 RESID 98 (Y): CB 38.659 38.659 38.300 0.359 RESID 98 (Y): H 7.979 7.979 8.605 -0.626 RESID 99 (Y): N 120.784 120.784 124.363 -3.579 RESID 99 (Y): HA 4.455 4.455 4.448 0.007 RESID 99 (Y): CA 58.281 58.281 59.010 -0.729 RESID 99 (Y): CB 38.902 38.902 39.792 -0.890 RESID 99 (Y): H 7.918 7.918 8.398 -0.480 RESID 100 (E): N 122.033 122.033 122.485 -0.452 RESID 100 (E): HA 4.171 4.171 4.065 0.106 RESID 100 (E): CA 56.766 56.766 58.623 -1.857 RESID 100 (E): H 8.055 8.055 8.737 -0.682 RESID 101 (A): N 124.629 124.629 118.659 5.970 RESID 101 (A): HA 4.283 4.283 4.019 0.264 RESID 101 (A): CA 52.795 52.795 52.744 0.051 RESID 101 (A): CB 19.150 19.150 18.572 0.578 RESID 101 (A): H 8.040 8.040 8.114 -0.074 RESID 102 (V): N 119.031 119.031 118.712 0.319 RESID 102 (V): HA 4.039 4.039 3.769 0.270 RESID 102 (V): CA 62.675 62.675 63.619 -0.944 RESID 102 (V): CB 32.610 32.610 31.937 0.673 RESID 102 (V): H 7.960 7.960 7.150 0.810 RESID 103 (K): N 124.562 124.562 125.380 -0.818 RESID 103 (K): HA 4.258 4.258 4.095 0.163 RESID 103 (K): CA 56.797 56.797 57.105 -0.308 RESID 103 (K): CB 33.012 33.012 33.015 -0.003 RESID 103 (K): H 8.207 8.207 8.297 -0.090 RESID 104 (E): N 121.722 121.722 115.436 6.286 RESID 104 (E): HA 4.263 4.263 3.957 0.306 RESID 104 (E): CA 57.034 57.034 57.307 -0.273 RESID 104 (E): CB 30.351 30.351 28.095 2.256 RESID 104 (E): H 8.325 8.325 8.878 -0.553 RESID 105 (E): N 121.479 121.479 117.653 3.826 RESID 105 (E): HA 4.264 4.264 4.184 0.080 RESID 105 (E): CA 56.802 56.802 57.555 -0.753 RESID 105 (E): CB 30.351 30.351 29.549 0.802 RESID 105 (E): H 8.288 8.288 7.941 0.347 RESID 106 (L): N 122.549 122.549 122.438 0.111 RESID 106 (L): HA 4.316 4.316 4.068 0.248 RESID 106 (L): CA 55.545 55.545 58.028 -2.483 RESID 106 (L): CB 42.538 42.538 41.759 0.779 RESID 106 (L): H 8.154 8.154 8.519 -0.365 RESID 107 (D): N 120.656 120.656 116.849 3.807 RESID 107 (D): HA 4.587 4.587 4.392 0.195 RESID 107 (D): CA 54.715 54.715 56.059 -1.343 RESID 107 (D): CB 41.125 41.125 39.842 1.283 RESID 107 (D): H 8.273 8.273 8.328 -0.055 RESID 108 (R): N 120.710 120.710 119.908 0.802 RESID 108 (R): HA 4.272 4.272 4.108 0.164 RESID 108 (R): CA 56.778 56.778 58.290 -1.512 RESID 108 (R): CB 30.835 30.835 30.870 -0.035 RESID 108 (R): H 8.041 8.041 7.461 0.580 RESID 109 (D): N 120.647 120.647 119.727 0.920 RESID 109 (D): CA 54.862 54.862 54.289 0.573 RESID 109 (D): H 8.331 8.331 7.895 0.436 RESID 110 (I): N 120.220 120.220 123.484 -3.264 RESID 110 (I): HA 4.140 4.140 4.330 -0.190 RESID 110 (I): CA 61.760 61.760 61.111 0.649 RESID 110 (I): CB 38.643 38.643 40.497 -1.854 RESID 110 (I): H 7.910 7.910 8.258 -0.348 RESID 111 (V): N 122.698 122.698 123.991 -1.293 RESID 111 (V): HA 4.095 4.095 4.109 -0.014 RESID 111 (V): CA 62.982 62.982 63.045 -0.064 RESID 111 (V): CB 32.438 32.438 32.147 0.291 RESID 111 (V): H 8.018 8.018 8.581 -0.563 RESID 112 (S): HA 4.439 4.439 4.113 0.326 RESID 112 (S): CA 58.581 58.581 59.718 -1.137 RESID 112 (S): CB 63.717 63.717 63.318 0.399 RESID 114 (N): HA 4.690 4.690 4.826 -0.136 RESID 114 (N): CA 53.462 53.462 52.220 1.242 RESID 114 (N): CB 39.073 39.073 39.011 0.062 RESID 115 (N): HA 4.690 4.690 4.797 -0.107 RESID 115 (N): CA 53.476 53.476 52.729 0.747 RESID 115 (N): CB 39.073 39.073 37.767 1.306 RESID 116 (A): N 123.691 123.691 128.073 -4.382 RESID 116 (A): HA 4.355 4.355 4.095 0.260 RESID 116 (A): CA 52.748 52.748 53.790 -1.042 RESID 116 (A): CB 19.559 19.559 19.224 0.335 RESID 116 (A): H 8.144 8.144 8.742 -0.598 RESID 117 (E): N 120.174 120.174 115.799 4.375 RESID 117 (E): HA 4.284 4.284 4.075 0.209 RESID 117 (E): CA 56.731 56.731 58.144 -1.413 RESID 117 (E): CB 29.944 29.944 29.022 0.922 RESID 117 (E): H 8.234 8.234 8.895 -0.661 N HA C CA CB H RESID 3 (M): 1.427 0.274 ----- 0.070 1.344 0.193 RESID 4 (G): 2.763 ----- ----- 0.887 ----- 0.395 RESID 5 (N): 7.550 -0.286 ----- 1.332 -1.585 -0.322 RESID 7 (Y): 2.535 -0.091 ----- 0.034 -1.625 0.323 RESID 8 (K): -1.919 -0.160 ----- 1.258 -0.911 0.493 RESID 9 (D): 0.516 -0.044 ----- 1.123 0.607 -0.324 RESID 10 (N): 1.750 0.438 ----- 0.677 0.696 0.259 RESID 11 (A): 0.626 0.230 ----- 0.653 ----- 0.933 RESID 12 (Y): -1.591 0.033 ----- 1.118 -1.236 0.246 RESID 13 (I): -8.497 0.505 ----- -0.892 1.625 0.567 RESID 14 (Y): -6.760 0.098 ----- -1.333 1.101 -0.222 RESID 15 (I): -0.945 -0.456 ----- -0.309 1.004 0.581 RESID 16 (G): -0.006 ----- ----- 0.381 ----- 0.902 RESID 17 (N): -0.699 0.113 ----- -0.514 0.070 -0.224 RESID 18 (L): -4.991 -0.508 ----- -0.253 -0.561 -0.054 RESID 19 (N): -1.480 -0.281 ----- 1.581 -1.199 -0.053 RESID 20 (R): 1.787 -0.090 ----- 0.048 -0.004 0.320 RESID 21 (E): -0.524 0.142 ----- -0.709 ----- 0.689 RESID 22 (L): -1.496 0.133 ----- 0.766 0.043 -0.313 RESID 23 (T): -1.651 -0.030 ----- 0.422 1.918 1.290 RESID 24 (E): -0.490 -0.449 ----- 2.257 ----- 1.516 RESID 25 (G): -2.420 ----- ----- 0.056 ----- 0.364 RESID 26 (D): 0.759 0.069 ----- 0.980 0.421 -0.888 RESID 27 (I): -1.855 -0.182 ----- -0.005 -0.264 0.044 RESID 28 (L): -0.711 -0.133 ----- 0.415 0.835 0.527 RESID 29 (T): 4.129 0.091 ----- 0.110 0.620 0.449 RESID 30 (V): -3.237 0.144 ----- -0.661 0.937 -0.118 RESID 31 (F): -2.156 -0.685 ----- 2.099 -1.796 0.549 RESID 32 (S): 2.315 1.271 ----- -1.063 0.947 -0.464 RESID 33 (E): 2.112 -1.751 ----- 1.508 ----- -0.981 RESID 34 (Y): -11.224 0.312 ----- 0.836 1.118 -0.924 RESID 35 (G): -4.618 ----- ----- -0.238 ----- -0.284 RESID 36 (V): -2.640 0.322 ----- -0.398 1.163 0.859 RESID 37 (P): ----- -0.126 ----- -0.292 -1.084 ----- RESID 38 (V): 3.106 0.112 ----- -1.326 0.077 0.967 RESID 39 (D): -0.160 0.129 ----- 0.484 -0.159 -0.288 RESID 40 (V): -0.361 0.155 ----- 0.120 0.434 -0.410 RESID 41 (I): -0.360 0.083 ----- -0.617 1.855 0.459 RESID 42 (L): 0.297 -0.164 ----- -0.193 0.358 0.332 RESID 43 (S): 1.093 -0.343 ----- 0.785 -1.102 -0.376 RESID 44 (R): 1.885 0.501 ----- -0.557 -0.049 -0.131 RESID 45 (D): 0.982 -0.253 ----- 0.786 1.532 0.058 RESID 46 (E): 2.710 0.037 ----- 0.152 0.527 0.573 RESID 47 (N): -1.824 0.244 ----- 0.154 1.378 0.297 RESID 48 (T): 1.796 -0.087 ----- -0.483 -0.073 0.988 RESID 49 (G): -0.490 ----- ----- 0.219 ----- -0.151 RESID 50 (E): -0.659 -0.076 ----- -1.295 0.463 -0.124 RESID 51 (S): 6.109 -0.124 ----- 0.853 -0.087 0.814 RESID 52 (Q): -1.158 0.217 ----- -0.506 0.518 0.824 RESID 53 (G): -0.675 ----- ----- 0.953 ----- 1.072 RESID 54 (F): -2.849 -0.056 ----- 1.220 -0.076 0.240 RESID 55 (A): 1.941 0.617 ----- -1.918 2.805 0.971 RESID 56 (Y): -3.172 0.466 ----- -0.956 1.418 -0.070 RESID 57 (L): 0.160 0.382 ----- 0.534 ----- 0.005 RESID 58 (K): -1.664 0.064 ----- 0.575 3.145 0.227 RESID 59 (Y): 5.111 0.270 ----- 2.814 ----- 1.182 RESID 60 (E): -0.802 -0.353 ----- 2.579 0.841 -0.123 RESID 61 (D): -1.527 -0.136 ----- -1.657 1.255 -0.315 RESID 62 (Q): 3.887 0.672 ----- -0.421 -1.047 0.133 RESID 63 (R): 3.723 -0.403 ----- 0.821 ----- 0.343 RESID 64 (S): 0.948 -0.574 ----- 1.960 ----- 0.396 RESID 65 (T): -4.459 -0.273 ----- 0.645 0.028 0.294 RESID 66 (I): 0.819 -0.029 ----- -0.239 0.990 -0.663 RESID 67 (L): -6.419 -0.194 ----- -0.571 0.270 -0.715 RESID 68 (A): -1.000 -0.174 ----- 0.870 1.141 0.493 RESID 69 (V): 1.243 -0.488 ----- 1.295 -0.069 0.036 RESID 70 (D): -1.196 -0.635 ----- 1.372 -2.323 0.405 RESID 71 (N): -5.739 0.381 ----- 1.773 2.623 -0.221 RESID 72 (L): -2.874 0.480 ----- -1.287 1.139 0.375 RESID 73 (N): 1.238 -0.170 ----- 2.489 0.977 -0.503 RESID 74 (G): 1.938 ----- ----- 0.659 ----- 1.103 RESID 75 (F): 0.994 -0.236 ----- 2.325 1.288 0.718 RESID 76 (K): -0.493 0.325 ----- 0.061 0.914 -0.441 RESID 77 (I): -2.895 0.237 ----- -0.437 -0.507 -0.751 RESID 78 (G): ----- ----- ----- 1.757 ----- ----- RESID 79 (G): ----- ----- ----- 0.413 ----- ----- RESID 80 (R): -1.758 0.012 ----- 0.929 0.404 -0.181 RESID 81 (A): 1.885 -0.139 ----- -0.151 -0.414 0.361 RESID 82 (L): 2.377 0.003 ----- 1.383 -0.462 0.708 RESID 83 (K): -1.440 0.318 ----- -0.693 0.059 -0.518 RESID 84 (I): -1.393 0.324 ----- 0.042 1.677 0.523 RESID 85 (D): -2.575 0.173 ----- -0.241 1.393 0.209 RESID 86 (H): -1.268 -0.167 ----- 1.204 -0.003 0.114 RESID 87 (T): -2.616 -0.049 ----- 1.007 -0.036 -0.748 RESID 88 (F): -2.318 -0.866 ----- 3.807 1.115 0.137 RESID 89 (Y): 3.418 0.019 ----- 1.817 1.319 0.882 RESID 90 (R): -1.728 0.028 ----- -1.696 1.304 -1.359 RESID 91 (P): ----- 0.032 ----- 0.075 0.231 ----- RESID 94 (S): ----- 0.146 ----- -0.916 0.893 ----- RESID 95 (L): ----- -0.292 ----- 0.576 -1.183 ----- RESID 97 (K): ----- 0.111 ----- -0.124 0.616 ----- RESID 98 (Y): -3.756 -0.029 ----- -0.303 0.359 -0.626 RESID 99 (Y): -3.579 0.007 ----- -0.729 -0.890 -0.480 RESID 100 (E): -0.452 0.106 ----- -1.857 ----- -0.682 RESID 101 (A): 5.970 0.264 ----- 0.051 0.578 -0.074 RESID 102 (V): 0.319 0.270 ----- -0.944 0.673 0.810 RESID 103 (K): -0.818 0.163 ----- -0.308 -0.003 -0.090 RESID 104 (E): 6.286 0.306 ----- -0.273 2.256 -0.553 RESID 105 (E): 3.826 0.080 ----- -0.753 0.802 0.347 RESID 106 (L): 0.111 0.248 ----- -2.483 0.779 -0.365 RESID 107 (D): 3.807 0.195 ----- -1.343 1.283 -0.055 RESID 108 (R): 0.802 0.164 ----- -1.512 -0.035 0.580 RESID 109 (D): 0.920 ----- ----- 0.573 ----- 0.436 RESID 110 (I): -3.264 -0.190 ----- 0.649 -1.854 -0.348 RESID 111 (V): -1.293 -0.014 ----- -0.064 0.291 -0.563 RESID 112 (S): ----- 0.326 ----- -1.137 0.399 ----- RESID 114 (N): ----- -0.136 ----- 1.242 0.062 ----- RESID 115 (N): ----- -0.107 ----- 0.747 1.306 ----- RESID 116 (A): -4.382 0.260 ----- -1.042 0.335 -0.598 RESID 117 (E): 4.375 0.209 ----- -1.413 0.922 -0.661 DATA CS_STAT_INFO N RMS: 3.091 ppm Count: 100 Average Difference: 0.310 +/- 3.091 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 117 Average Difference: -0.023 +/- 0.368 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: 1.147 ppm Count: 111 Average Difference: -0.235 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 92 Average Difference: -0.414 +/- 1.032 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 100 Average Difference: -0.116 +/- 0.574 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.150 0.185 RESID 2 (A): CA 53.634 53.634 52.194 1.440 RESID 2 (A): CB 19.441 19.441 18.403 1.038 RESID 3 (M): N 120.791 120.791 119.856 0.935 RESID 3 (M): HA 4.499 4.499 4.457 0.042 RESID 3 (M): CA 55.772 55.772 54.830 0.942 RESID 3 (M): CB 32.968 32.968 33.644 -0.676 RESID 3 (M): H 8.636 8.636 7.879 0.757 RESID 4 (G): N 109.879 109.879 111.684 -1.805 RESID 4 (G): CA 45.531 45.531 45.858 -0.327 RESID 4 (G): H 8.391 8.391 8.865 -0.474 RESID 5 (N): N 124.309 124.309 117.101 7.208 RESID 5 (N): HA 4.661 4.661 4.456 0.205 RESID 5 (N): CA 53.419 53.419 53.917 -0.498 RESID 5 (N): CB 39.059 39.059 36.812 2.247 RESID 5 (N): H 7.954 7.954 8.604 -0.650 RESID 7 (Y): N 120.088 120.088 117.994 2.094 RESID 7 (Y): HA 4.463 4.463 4.507 -0.044 RESID 7 (Y): CA 58.098 58.098 60.040 -1.942 RESID 7 (Y): CB 38.252 38.252 40.136 -1.884 RESID 7 (Y): H 8.013 8.013 8.115 -0.102 RESID 8 (K): N 121.766 121.766 120.829 0.937 RESID 8 (K): HA 4.174 4.174 4.433 -0.259 RESID 8 (K): CA 56.835 56.835 55.867 0.968 RESID 8 (K): CB 32.997 32.997 32.031 0.967 RESID 8 (K): H 7.845 7.845 7.841 0.004 RESID 9 (D): N 119.739 119.739 123.669 -3.930 RESID 9 (D): HA 4.477 4.477 4.674 -0.197 RESID 9 (D): CA 54.660 54.660 54.438 0.222 RESID 9 (D): CB 41.100 41.100 42.876 -1.776 RESID 9 (D): H 8.043 8.043 8.019 0.024 RESID 10 (N): N 119.260 119.260 120.282 -1.022 RESID 10 (N): HA 4.875 4.875 4.808 0.067 RESID 10 (N): CA 53.255 53.255 53.104 0.151 RESID 10 (N): CB 39.105 39.105 37.333 1.772 RESID 10 (N): H 8.174 8.174 8.707 -0.533 RESID 11 (A): N 122.869 122.869 123.473 -0.604 RESID 11 (A): HA 4.544 4.544 4.459 0.085 RESID 11 (A): CA 52.866 52.866 52.153 0.713 RESID 11 (A): H 8.299 8.299 7.642 0.657 RESID 12 (Y): N 117.351 117.351 121.424 -4.073 RESID 12 (Y): HA 5.220 5.220 5.410 -0.190 RESID 12 (Y): CA 57.621 57.621 57.119 0.502 RESID 12 (Y): CB 41.631 41.631 43.434 -1.803 RESID 12 (Y): H 8.340 8.340 7.740 0.600 RESID 13 (I): N 112.184 112.184 119.826 -7.642 RESID 13 (I): HA 5.052 5.052 4.564 0.488 RESID 13 (I): CA 59.995 59.995 60.389 -0.394 RESID 13 (I): CB 40.418 40.418 39.856 0.562 RESID 13 (I): H 9.216 9.216 8.733 0.483 RESID 14 (Y): N 123.504 123.504 129.203 -5.699 RESID 14 (Y): HA 4.690 4.690 4.991 -0.301 RESID 14 (Y): CA 56.688 56.688 57.877 -1.189 RESID 14 (Y): CB 40.564 40.564 40.221 0.343 RESID 14 (Y): H 9.086 9.086 9.398 -0.312 RESID 15 (I): N 127.611 127.611 127.912 -0.301 RESID 15 (I): HA 4.288 4.288 4.959 -0.671 RESID 15 (I): CA 59.654 59.654 59.689 -0.035 RESID 15 (I): CB 40.260 40.260 40.532 -0.272 RESID 15 (I): H 8.448 8.448 7.754 0.694 RESID 16 (G): N 112.660 112.660 110.978 1.682 RESID 16 (G): CA 43.240 43.240 43.467 -0.227 RESID 16 (G): H 9.438 9.438 8.224 1.214 RESID 17 (N): N 114.980 114.980 115.586 -0.606 RESID 17 (N): HA 4.439 4.439 4.351 0.088 RESID 17 (N): CA 53.251 53.251 54.242 -0.991 RESID 17 (N): CB 38.259 38.259 36.981 1.278 RESID 17 (N): H 8.497 8.497 8.561 -0.064 RESID 18 (L): N 115.182 115.182 114.489 0.693 RESID 18 (L): HA 4.068 4.068 4.710 -0.642 RESID 18 (L): CA 54.073 54.073 53.669 0.404 RESID 18 (L): CB 42.912 42.912 43.445 -0.533 RESID 18 (L): H 7.859 7.859 7.343 0.516 RESID 19 (N): N 122.392 122.392 118.918 3.474 RESID 19 (N): HA 4.464 4.464 4.684 -0.220 RESID 19 (N): CA 54.087 54.087 53.515 0.572 RESID 19 (N): CB 38.703 38.703 39.537 -0.834 RESID 19 (N): H 8.727 8.727 8.632 0.095 RESID 20 (R): N 126.283 126.283 126.020 0.263 RESID 20 (R): HA 3.937 3.937 3.952 -0.015 RESID 20 (R): CA 58.719 58.719 58.843 -0.124 RESID 20 (R): CB 29.719 29.719 30.264 -0.545 RESID 20 (R): H 8.940 8.940 8.768 0.172 RESID 21 (E): N 117.166 117.166 116.417 0.749 RESID 21 (E): HA 4.321 4.321 4.132 0.189 RESID 21 (E): CA 56.778 56.778 56.556 0.222 RESID 21 (E): H 8.867 8.867 8.392 0.475 RESID 22 (L): N 119.643 119.643 122.452 -2.809 RESID 22 (L): HA 4.540 4.540 4.126 0.414 RESID 22 (L): CA 55.505 55.505 55.653 -0.148 RESID 22 (L): CB 42.251 42.251 42.205 0.046 RESID 22 (L): H 7.324 7.324 7.425 -0.101 RESID 23 (T): N 114.564 114.564 120.822 -6.258 RESID 23 (T): HA 4.483 4.483 4.513 -0.030 RESID 23 (T): CA 60.155 60.155 60.076 0.079 RESID 23 (T): CB 73.000 73.000 71.390 1.610 RESID 23 (T): H 9.483 9.483 7.996 1.487 RESID 24 (E): N 120.458 120.458 122.966 -2.508 RESID 24 (E): HA 3.604 3.604 4.093 -0.489 RESID 24 (E): CA 62.158 62.158 60.475 1.683 RESID 24 (E): H 10.410 10.410 8.911 1.499 RESID 25 (G): N 105.261 105.261 107.427 -2.166 RESID 25 (G): CA 47.219 47.219 47.537 -0.318 RESID 25 (G): H 8.402 8.402 7.674 0.728 RESID 26 (D): N 122.820 122.820 122.102 0.718 RESID 26 (D): HA 4.515 4.515 4.396 0.119 RESID 26 (D): CA 58.005 58.005 57.221 0.784 RESID 26 (D): CB 41.261 41.261 40.342 0.919 RESID 26 (D): H 7.539 7.539 8.071 -0.532 RESID 27 (I): N 118.686 118.686 120.728 -2.042 RESID 27 (I): HA 3.609 3.609 3.751 -0.142 RESID 27 (I): CA 65.348 65.348 65.278 0.069 RESID 27 (I): CB 37.789 37.789 37.985 -0.196 RESID 27 (I): H 7.832 7.832 7.773 0.059 RESID 28 (L): N 119.737 119.737 120.753 -1.016 RESID 28 (L): HA 3.790 3.790 3.897 -0.107 RESID 28 (L): CA 59.040 59.040 58.607 0.433 RESID 28 (L): CB 42.520 42.520 41.605 0.916 RESID 28 (L): H 8.731 8.731 8.886 -0.155 RESID 29 (T): N 119.509 119.509 114.861 4.648 RESID 29 (T): HA 4.045 4.045 4.057 -0.012 RESID 29 (T): CA 67.196 67.196 66.136 1.060 RESID 29 (T): CB 69.194 69.194 68.266 0.928 RESID 29 (T): H 8.251 8.251 7.954 0.297 RESID 30 (V): N 117.974 117.974 121.414 -3.440 RESID 30 (V): HA 3.869 3.869 3.676 0.193 RESID 30 (V): CA 65.727 65.727 66.199 -0.472 RESID 30 (V): CB 32.912 32.912 31.659 1.253 RESID 30 (V): H 7.627 7.627 7.717 -0.090 RESID 31 (F): N 113.937 113.937 117.587 -3.650 RESID 31 (F): HA 3.908 3.908 4.434 -0.526 RESID 31 (F): CA 62.044 62.044 59.963 2.081 RESID 31 (F): CB 37.217 37.217 38.989 -1.772 RESID 31 (F): H 8.903 8.903 8.950 -0.047 RESID 32 (S): N 118.854 118.854 116.300 2.554 RESID 32 (S): HA 5.405 5.405 4.189 1.216 RESID 32 (S): CA 61.282 61.282 62.191 -0.909 RESID 32 (S): CB 64.055 64.055 62.904 1.151 RESID 32 (S): H 8.024 8.024 8.517 -0.493 RESID 33 (E): N 121.203 121.203 121.013 0.190 RESID 33 (E): HA 2.246 2.246 4.167 -1.921 RESID 33 (E): CA 59.596 59.596 58.035 1.561 RESID 33 (E): H 6.935 6.935 8.179 -1.244 RESID 34 (Y): N 108.039 108.039 118.698 -10.659 RESID 34 (Y): HA 4.953 4.953 4.444 0.509 RESID 34 (Y): CA 57.226 57.226 57.694 -0.468 RESID 34 (Y): CB 38.821 38.821 37.804 1.017 RESID 34 (Y): H 6.254 6.254 7.611 -1.357 RESID 35 (G): N 103.601 103.601 107.370 -3.769 RESID 35 (G): CA 44.594 44.594 44.673 -0.079 RESID 35 (G): H 7.247 7.247 7.442 -0.195 RESID 36 (V): N 120.482 120.482 122.570 -2.088 RESID 36 (V): HA 4.537 4.537 4.190 0.347 RESID 36 (V): CA 59.942 59.942 60.635 -0.693 RESID 36 (V): CB 33.989 33.989 33.147 0.842 RESID 36 (V): H 8.549 8.549 7.745 0.804 RESID 37 (P): HA 4.543 4.543 4.616 -0.073 RESID 37 (P): CA 62.043 62.043 62.411 -0.368 RESID 37 (P): CB 31.531 31.531 32.522 -0.991 RESID 38 (V): N 118.566 118.566 114.246 4.320 RESID 38 (V): HA 4.439 4.439 4.280 0.159 RESID 38 (V): CA 61.064 61.064 62.173 -1.109 RESID 38 (V): CB 32.842 32.842 32.099 0.743 RESID 38 (V): H 9.099 9.099 8.038 1.061 RESID 39 (D): N 118.912 118.912 120.291 -1.379 RESID 39 (D): HA 4.920 4.920 4.917 0.003 RESID 39 (D): CA 54.860 54.860 54.012 0.848 RESID 39 (D): CB 44.441 44.441 45.375 -0.934 RESID 39 (D): H 7.300 7.300 7.690 -0.390 RESID 40 (V): N 123.365 123.365 121.050 2.315 RESID 40 (V): HA 4.759 4.759 4.692 0.067 RESID 40 (V): CA 61.259 61.259 61.119 0.140 RESID 40 (V): CB 34.464 34.464 34.691 -0.227 RESID 40 (V): H 8.052 8.052 8.483 -0.431 RESID 41 (I): N 127.951 127.951 128.487 -0.536 RESID 41 (I): HA 4.361 4.361 4.388 -0.027 RESID 41 (I): CA 60.204 60.204 60.233 -0.029 RESID 41 (I): CB 41.220 41.220 40.199 1.021 RESID 41 (I): H 9.031 9.031 8.564 0.467 RESID 42 (L): N 130.034 130.034 127.389 2.645 RESID 42 (L): HA 4.415 4.415 4.354 0.061 RESID 42 (L): CA 53.832 53.832 53.521 0.311 RESID 42 (L): CB 44.353 44.353 43.969 0.384 RESID 42 (L): H 8.935 8.935 8.374 0.561 RESID 43 (S): N 121.977 121.977 117.889 4.088 RESID 43 (S): HA 4.092 4.092 4.071 0.021 RESID 43 (S): CA 59.298 59.298 59.001 0.297 RESID 43 (S): CB 62.879 62.879 63.356 -0.477 RESID 43 (S): H 8.088 8.088 7.720 0.368 RESID 44 (R): N 125.852 125.852 122.221 3.631 RESID 44 (R): HA 4.906 4.906 4.494 0.412 RESID 44 (R): CA 54.363 54.363 54.784 -0.421 RESID 44 (R): CB 34.095 34.095 32.159 1.936 RESID 44 (R): H 8.081 8.081 7.927 0.154 RESID 45 (D): N 123.150 123.150 121.161 1.989 RESID 45 (D): HA 4.425 4.425 4.397 0.028 RESID 45 (D): CA 54.728 54.728 54.249 0.479 RESID 45 (D): CB 43.318 43.318 42.111 1.206 RESID 45 (D): H 8.594 8.594 8.522 0.072 RESID 46 (E): N 127.786 127.786 123.919 3.867 RESID 46 (E): HA 4.048 4.048 4.124 -0.076 RESID 46 (E): CA 59.018 59.018 58.479 0.539 RESID 46 (E): CB 29.870 29.870 29.302 0.568 RESID 46 (E): H 9.250 9.250 8.739 0.511 RESID 47 (N): N 116.105 116.105 116.262 -0.157 RESID 47 (N): HA 4.825 4.825 4.520 0.305 RESID 47 (N): CA 55.321 55.321 55.255 0.066 RESID 47 (N): CB 39.927 39.927 38.173 1.754 RESID 47 (N): H 8.857 8.857 8.558 0.299 RESID 48 (T): N 108.395 108.395 111.700 -3.305 RESID 48 (T): HA 4.461 4.461 4.352 0.109 RESID 48 (T): CA 61.883 61.883 63.118 -1.235 RESID 48 (T): CB 71.194 71.194 70.039 1.155 RESID 48 (T): H 8.539 8.539 7.833 0.706 RESID 49 (G): N 110.910 110.910 108.989 1.921 RESID 49 (G): CA 45.706 45.706 45.426 0.280 RESID 49 (G): H 8.293 8.293 8.149 0.144 RESID 50 (E): N 120.328 120.328 120.279 0.049 RESID 50 (E): HA 4.162 4.162 4.775 -0.613 RESID 50 (E): CA 56.540 56.540 55.401 1.139 RESID 50 (E): CB 30.948 30.948 32.683 -1.735 RESID 50 (E): H 7.854 7.854 8.372 -0.518 RESID 51 (S): N 117.235 117.235 119.543 -2.308 RESID 51 (S): HA 4.391 4.391 4.519 -0.128 RESID 51 (S): CA 58.361 58.361 60.506 -2.145 RESID 51 (S): CB 64.438 64.438 64.491 -0.053 RESID 51 (S): H 8.950 8.950 8.934 0.016 RESID 52 (Q): N 122.996 122.996 119.718 3.278 RESID 52 (Q): HA 4.516 4.516 4.070 0.446 RESID 52 (Q): CA 55.406 55.406 57.711 -2.305 RESID 52 (Q): CB 29.624 29.624 28.076 1.548 RESID 52 (Q): H 8.929 8.929 8.784 0.145 RESID 53 (G): N 106.139 106.139 106.438 -0.299 RESID 53 (G): CA 46.434 46.434 45.201 1.233 RESID 53 (G): H 8.876 8.876 8.574 0.302 RESID 54 (F): N 112.294 112.294 116.023 -3.729 RESID 54 (F): HA 5.436 5.436 5.585 -0.149 RESID 54 (F): CA 55.464 55.464 53.683 1.781 RESID 54 (F): CB 41.207 41.207 41.360 -0.153 RESID 54 (F): H 6.938 6.938 7.412 -0.474 RESID 55 (A): N 121.935 121.935 120.021 1.914 RESID 55 (A): HA 5.051 5.051 4.190 0.861 RESID 55 (A): CA 49.517 49.517 51.014 -1.497 RESID 55 (A): CB 24.966 24.966 22.071 2.895 RESID 55 (A): H 9.098 9.098 7.696 1.402 RESID 56 (Y): N 114.799 114.799 118.263 -3.464 RESID 56 (Y): HA 5.652 5.652 5.345 0.307 RESID 56 (Y): CA 56.128 56.128 56.750 -0.622 RESID 56 (Y): CB 42.405 42.405 41.303 1.102 RESID 56 (Y): H 8.572 8.572 8.619 -0.047 RESID 57 (L): N 123.129 123.129 122.183 0.946 RESID 57 (L): HA 5.100 5.100 4.741 0.359 RESID 57 (L): CA 54.552 54.552 54.203 0.348 RESID 57 (L): H 8.600 8.600 8.692 -0.092 RESID 58 (K): N 126.556 126.556 126.938 -0.382 RESID 58 (K): HA 4.553 4.553 4.191 0.362 RESID 58 (K): CA 54.518 54.518 54.099 0.419 RESID 58 (K): CB 36.254 36.254 33.808 2.446 RESID 58 (K): H 8.389 8.389 8.181 0.208 RESID 59 (Y): N 126.761 126.761 123.875 2.886 RESID 59 (Y): HA 5.061 5.061 4.618 0.443 RESID 59 (Y): CA 58.271 58.271 56.536 1.735 RESID 59 (Y): H 9.035 9.035 7.744 1.291 RESID 60 (E): N 120.097 120.097 119.215 0.882 RESID 60 (E): HA 3.890 3.890 4.281 -0.391 RESID 60 (E): CA 59.244 59.244 57.600 1.644 RESID 60 (E): CB 31.145 31.145 30.482 0.663 RESID 60 (E): H 8.796 8.796 9.054 -0.258 RESID 61 (D): N 117.697 117.697 118.318 -0.621 RESID 61 (D): HA 4.842 4.842 4.833 0.009 RESID 61 (D): CA 51.550 51.550 52.747 -1.197 RESID 61 (D): CB 43.258 43.258 42.526 0.732 RESID 61 (D): H 8.006 8.006 8.069 -0.063 RESID 62 (Q): N 126.321 126.321 121.712 4.609 RESID 62 (Q): HA 4.223 4.223 3.384 0.839 RESID 62 (Q): CA 58.637 58.637 58.592 0.045 RESID 62 (Q): CB 27.994 27.994 28.727 -0.733 RESID 62 (Q): H 9.053 9.053 8.841 0.212 RESID 63 (R): N 121.086 121.086 117.533 3.553 RESID 63 (R): HA 3.654 3.654 3.945 -0.291 RESID 63 (R): CA 58.971 58.971 59.367 -0.396 RESID 63 (R): H 8.960 8.960 8.452 0.508 RESID 64 (S): N 114.891 114.891 114.268 0.623 RESID 64 (S): HA 3.704 3.704 4.167 -0.463 RESID 64 (S): CA 63.589 63.589 61.895 1.694 RESID 64 (S): H 8.143 8.143 7.754 0.389 RESID 65 (T): N 111.019 111.019 115.740 -4.721 RESID 65 (T): HA 3.765 3.765 3.992 -0.227 RESID 65 (T): CA 66.198 66.198 65.895 0.303 RESID 65 (T): CB 68.461 68.461 68.172 0.289 RESID 65 (T): H 7.633 7.633 7.336 0.297 RESID 66 (I): N 123.242 123.242 122.568 0.674 RESID 66 (I): HA 3.673 3.673 3.769 -0.096 RESID 66 (I): CA 64.506 64.506 64.796 -0.290 RESID 66 (I): CB 38.668 38.668 37.752 0.916 RESID 66 (I): H 6.648 6.648 7.212 -0.564 RESID 67 (L): N 113.375 113.375 119.643 -6.268 RESID 67 (L): HA 3.627 3.627 3.994 -0.367 RESID 67 (L): CA 57.678 57.678 57.984 -0.306 RESID 67 (L): CB 41.866 41.866 41.467 0.400 RESID 67 (L): H 6.899 6.899 7.806 -0.907 RESID 68 (A): N 120.327 120.327 122.141 -1.814 RESID 68 (A): HA 3.406 3.406 3.895 -0.489 RESID 68 (A): CA 55.643 55.643 55.223 0.420 RESID 68 (A): CB 19.395 19.395 18.656 0.739 RESID 68 (A): H 8.201 8.201 8.103 0.098 RESID 69 (V): N 118.977 118.977 113.986 4.991 RESID 69 (V): HA 3.221 3.221 3.793 -0.572 RESID 69 (V): CA 67.039 67.039 65.444 1.595 RESID 69 (V): CB 31.896 31.896 31.621 0.275 RESID 69 (V): H 8.235 8.235 7.846 0.389 RESID 70 (D): N 116.894 116.894 120.364 -3.470 RESID 70 (D): HA 3.941 3.941 4.533 -0.592 RESID 70 (D): CA 57.576 57.576 56.693 0.883 RESID 70 (D): CB 39.037 39.037 41.457 -2.420 RESID 70 (D): H 8.152 8.152 7.842 0.310 RESID 71 (N): N 110.936 110.936 115.310 -4.374 RESID 71 (N): HA 5.009 5.009 4.812 0.197 RESID 71 (N): CA 55.710 55.710 54.130 1.580 RESID 71 (N): CB 42.091 42.091 40.482 1.609 RESID 71 (N): H 7.562 7.562 7.797 -0.235 RESID 72 (L): N 116.460 116.460 119.019 -2.559 RESID 72 (L): HA 4.686 4.686 4.259 0.427 RESID 72 (L): CA 54.411 54.411 55.140 -0.729 RESID 72 (L): CB 42.477 42.477 41.009 1.468 RESID 72 (L): H 8.406 8.406 7.666 0.740 RESID 73 (N): N 118.618 118.618 117.924 0.694 RESID 73 (N): HA 4.419 4.419 4.716 -0.297 RESID 73 (N): CA 56.716 56.716 53.586 3.130 RESID 73 (N): CB 39.452 39.452 38.179 1.273 RESID 73 (N): H 6.956 6.956 7.590 -0.634 RESID 74 (G): N 116.095 116.095 115.411 0.684 RESID 74 (G): CA 45.912 45.912 45.355 0.557 RESID 74 (G): H 9.379 9.379 8.426 0.953 RESID 75 (F): N 123.354 123.354 121.019 2.335 RESID 75 (F): HA 4.311 4.311 4.289 0.022 RESID 75 (F): CA 58.979 58.979 58.679 0.300 RESID 75 (F): CB 41.709 41.709 40.218 1.491 RESID 75 (F): H 8.211 8.211 7.270 0.941 RESID 76 (K): N 127.267 127.267 128.323 -1.056 RESID 76 (K): HA 4.598 4.598 4.704 -0.106 RESID 76 (K): CA 56.529 56.529 56.613 -0.084 RESID 76 (K): CB 33.073 33.073 32.054 1.019 RESID 76 (K): H 7.648 7.648 8.264 -0.616 RESID 77 (I): N 121.576 121.576 125.281 -3.705 RESID 77 (I): HA 4.406 4.406 4.314 0.092 RESID 77 (I): CA 60.214 60.214 61.275 -1.061 RESID 77 (I): CB 40.048 40.048 40.755 -0.707 RESID 77 (I): H 8.100 8.100 9.098 -0.998 RESID 78 (G): CA 47.118 47.118 45.258 1.860 RESID 79 (G): CA 45.171 45.171 44.919 0.253 RESID 80 (R): N 119.377 119.377 120.556 -1.179 RESID 80 (R): HA 4.650 4.650 4.661 -0.011 RESID 80 (R): CA 54.849 54.849 54.422 0.427 RESID 80 (R): CB 33.411 33.411 33.393 0.018 RESID 80 (R): H 7.379 7.379 7.540 -0.161 RESID 81 (A): N 126.782 126.782 125.585 1.197 RESID 81 (A): HA 4.137 4.137 5.152 -1.015 RESID 81 (A): CA 51.454 51.454 50.710 0.744 RESID 81 (A): CB 19.131 19.131 19.723 -0.592 RESID 81 (A): H 8.734 8.734 8.475 0.259 RESID 82 (L): N 125.769 125.769 126.054 -0.285 RESID 82 (L): HA 4.390 4.390 4.422 -0.032 RESID 82 (L): CA 56.196 56.196 56.244 -0.048 RESID 82 (L): CB 43.362 43.362 43.397 -0.035 RESID 82 (L): H 8.736 8.736 8.531 0.205 RESID 83 (K): N 123.851 123.851 124.507 -0.656 RESID 83 (K): HA 5.005 5.005 4.679 0.326 RESID 83 (K): CA 54.790 54.790 54.917 -0.127 RESID 83 (K): CB 34.212 34.212 33.950 0.262 RESID 83 (K): H 7.838 7.838 8.107 -0.269 RESID 84 (I): N 125.629 125.629 126.110 -0.481 RESID 84 (I): HA 5.576 5.576 5.198 0.378 RESID 84 (I): CA 58.513 58.513 58.551 -0.038 RESID 84 (I): CB 40.310 40.310 38.086 2.224 RESID 84 (I): H 8.727 8.727 8.529 0.198 RESID 85 (D): N 124.427 124.427 126.933 -2.506 RESID 85 (D): HA 5.094 5.094 4.952 0.142 RESID 85 (D): CA 52.697 52.697 53.393 -0.696 RESID 85 (D): CB 45.574 45.574 44.096 1.478 RESID 85 (D): H 8.960 8.960 8.701 0.259 RESID 86 (H): N 121.356 121.356 122.253 -0.897 RESID 86 (H): HA 4.635 4.635 4.757 -0.122 RESID 86 (H): CA 58.158 58.158 56.651 1.507 RESID 86 (H): CB 31.368 31.368 30.866 0.502 RESID 86 (H): H 8.783 8.783 8.648 0.135 RESID 87 (T): N 114.331 114.331 116.186 -1.855 RESID 87 (T): HA 4.691 4.691 4.595 0.096 RESID 87 (T): CA 60.890 60.890 60.306 0.584 RESID 87 (T): CB 70.215 70.215 71.254 -1.039 RESID 87 (T): H 8.032 8.032 8.172 -0.140 RESID 88 (F): N 118.673 118.673 122.515 -3.842 RESID 88 (F): HA 4.305 4.305 5.024 -0.719 RESID 88 (F): CA 58.926 58.926 56.663 2.263 RESID 88 (F): CB 39.673 39.673 39.329 0.344 RESID 88 (F): H 8.233 8.233 8.738 -0.505 RESID 89 (Y): N 124.182 124.182 123.395 0.787 RESID 89 (Y): HA 4.193 4.193 4.166 0.027 RESID 89 (Y): CA 58.510 58.510 58.543 -0.033 RESID 89 (Y): CB 39.993 39.993 39.268 0.725 RESID 89 (Y): H 8.246 8.246 7.492 0.754 RESID 90 (R): N 125.111 125.111 126.173 -1.062 RESID 90 (R): HA 4.219 4.219 4.212 0.007 RESID 90 (R): CA 52.511 52.511 52.979 -0.468 RESID 90 (R): CB 31.298 31.298 29.253 2.045 RESID 90 (R): H 7.223 7.223 8.012 -0.789 RESID 91 (P): HA 4.028 4.028 3.954 0.074 RESID 91 (P): CA 62.759 62.759 62.710 0.049 RESID 91 (P): CB 32.074 32.074 32.409 -0.335 RESID 94 (S): HA 4.466 4.466 4.502 -0.036 RESID 94 (S): CA 58.273 58.273 57.856 0.417 RESID 94 (S): CB 63.656 63.656 63.772 -0.116 RESID 95 (L): HA 4.369 4.369 3.885 0.484 RESID 95 (L): CA 55.482 55.482 55.724 -0.242 RESID 95 (L): CB 42.350 42.350 41.119 1.231 RESID 97 (K): HA 4.197 4.197 3.968 0.229 RESID 97 (K): CA 56.923 56.923 57.675 -0.752 RESID 97 (K): CB 32.936 32.936 30.820 2.116 RESID 98 (Y): N 120.486 120.486 120.027 0.459 RESID 98 (Y): HA 4.477 4.477 4.107 0.370 RESID 98 (Y): CA 58.249 58.249 61.613 -3.364 RESID 98 (Y): CB 38.659 38.659 38.608 0.051 RESID 98 (Y): H 7.979 7.979 7.632 0.347 RESID 99 (Y): N 120.784 120.784 119.490 1.294 RESID 99 (Y): HA 4.455 4.455 4.016 0.439 RESID 99 (Y): CA 58.281 58.281 61.857 -3.576 RESID 99 (Y): CB 38.902 38.902 37.995 0.907 RESID 99 (Y): H 7.918 7.918 8.802 -0.884 RESID 100 (E): N 122.033 122.033 117.086 4.947 RESID 100 (E): HA 4.171 4.171 3.864 0.307 RESID 100 (E): CA 56.766 56.766 58.954 -2.188 RESID 100 (E): H 8.055 8.055 8.692 -0.637 RESID 101 (A): N 124.629 124.629 122.312 2.317 RESID 101 (A): HA 4.283 4.283 4.003 0.280 RESID 101 (A): CA 52.795 52.795 55.097 -2.303 RESID 101 (A): CB 19.150 19.150 18.112 1.038 RESID 101 (A): H 8.040 8.040 7.535 0.505 RESID 102 (V): N 119.031 119.031 113.869 5.162 RESID 102 (V): HA 4.039 4.039 3.567 0.472 RESID 102 (V): CA 62.675 62.675 64.745 -2.070 RESID 102 (V): CB 32.610 32.610 31.029 1.581 RESID 102 (V): H 7.960 7.960 7.619 0.341 RESID 103 (K): N 124.562 124.562 121.195 3.367 RESID 103 (K): HA 4.258 4.258 3.754 0.504 RESID 103 (K): CA 56.797 56.797 59.748 -2.951 RESID 103 (K): CB 33.012 33.012 32.053 0.959 RESID 103 (K): H 8.207 8.207 7.344 0.863 RESID 104 (E): N 121.722 121.722 117.460 4.262 RESID 104 (E): HA 4.263 4.263 4.022 0.241 RESID 104 (E): CA 57.034 57.034 58.724 -1.690 RESID 104 (E): CB 30.351 30.351 29.432 0.919 RESID 104 (E): H 8.325 8.325 7.922 0.403 RESID 105 (E): N 121.479 121.479 118.581 2.898 RESID 105 (E): HA 4.264 4.264 3.998 0.266 RESID 105 (E): CA 56.802 56.802 58.700 -1.898 RESID 105 (E): CB 30.351 30.351 29.844 0.507 RESID 105 (E): H 8.288 8.288 7.680 0.608 RESID 106 (L): N 122.549 122.549 118.385 4.164 RESID 106 (L): HA 4.316 4.316 4.072 0.244 RESID 106 (L): CA 55.545 55.545 56.776 -1.232 RESID 106 (L): CB 42.538 42.538 42.452 0.086 RESID 106 (L): H 8.154 8.154 7.949 0.205 RESID 107 (D): N 120.656 120.656 116.885 3.771 RESID 107 (D): HA 4.587 4.587 4.613 -0.026 RESID 107 (D): CA 54.715 54.715 53.556 1.159 RESID 107 (D): CB 41.125 41.125 40.048 1.077 RESID 107 (D): H 8.273 8.273 7.623 0.650 RESID 108 (R): N 120.710 120.710 122.509 -1.799 RESID 108 (R): HA 4.272 4.272 4.073 0.199 RESID 108 (R): CA 56.778 56.778 58.062 -1.284 RESID 108 (R): CB 30.835 30.835 30.754 0.081 RESID 108 (R): H 8.041 8.041 8.017 0.024 RESID 109 (D): N 120.647 120.647 114.812 5.835 RESID 109 (D): CA 54.862 54.862 53.432 1.430 RESID 109 (D): H 8.331 8.331 7.871 0.460 RESID 110 (I): N 120.220 120.220 118.822 1.398 RESID 110 (I): HA 4.140 4.140 4.523 -0.383 RESID 110 (I): CA 61.760 61.760 60.705 1.055 RESID 110 (I): CB 38.643 38.643 39.125 -0.482 RESID 110 (I): H 7.910 7.910 8.109 -0.199 RESID 111 (V): N 122.698 122.698 124.809 -2.111 RESID 111 (V): HA 4.095 4.095 4.374 -0.279 RESID 111 (V): CA 62.982 62.982 62.377 0.605 RESID 111 (V): CB 32.438 32.438 33.457 -1.019 RESID 111 (V): H 8.018 8.018 8.322 -0.304 RESID 112 (S): HA 4.439 4.439 4.590 -0.151 RESID 112 (S): CA 58.581 58.581 58.610 -0.029 RESID 112 (S): CB 63.717 63.717 63.200 0.517 RESID 114 (N): HA 4.690 4.690 4.521 0.169 RESID 114 (N): CA 53.462 53.462 55.658 -2.196 RESID 114 (N): CB 39.073 39.073 37.941 1.132 RESID 115 (N): HA 4.690 4.690 4.750 -0.060 RESID 115 (N): CA 53.476 53.476 52.542 0.934 RESID 115 (N): CB 39.073 39.073 38.242 0.831 RESID 116 (A): N 123.691 123.691 121.962 1.729 RESID 116 (A): HA 4.355 4.355 4.458 -0.103 RESID 116 (A): CA 52.748 52.748 52.829 -0.081 RESID 116 (A): CB 19.559 19.559 19.861 -0.302 RESID 116 (A): H 8.144 8.144 7.787 0.357 RESID 117 (E): N 120.174 120.174 119.969 0.205 RESID 117 (E): HA 4.284 4.284 4.119 0.165 RESID 117 (E): CA 56.731 56.731 58.036 -1.305 RESID 117 (E): CB 29.944 29.944 30.256 -0.312 RESID 117 (E): H 8.234 8.234 8.244 -0.010 N HA C CA CB H RESID 3 (M): 0.935 0.042 ----- 0.942 -0.676 0.757 RESID 4 (G): -1.805 ----- ----- -0.327 ----- -0.474 RESID 5 (N): 7.208 0.205 ----- -0.498 2.247 -0.650 RESID 7 (Y): 2.094 -0.044 ----- -1.942 -1.884 -0.102 RESID 8 (K): 0.937 -0.259 ----- 0.968 0.967 0.004 RESID 9 (D): -3.930 -0.197 ----- 0.222 -1.776 0.024 RESID 10 (N): -1.022 0.067 ----- 0.151 1.772 -0.533 RESID 11 (A): -0.604 0.085 ----- 0.713 ----- 0.657 RESID 12 (Y): -4.073 -0.190 ----- 0.502 -1.803 0.600 RESID 13 (I): -7.642 0.488 ----- -0.394 0.562 0.483 RESID 14 (Y): -5.699 -0.301 ----- -1.189 0.343 -0.312 RESID 15 (I): -0.301 -0.671 ----- -0.035 -0.272 0.694 RESID 16 (G): 1.682 ----- ----- -0.227 ----- 1.214 RESID 17 (N): -0.606 0.088 ----- -0.991 1.278 -0.064 RESID 18 (L): 0.693 -0.642 ----- 0.404 -0.533 0.516 RESID 19 (N): 3.474 -0.220 ----- 0.572 -0.834 0.095 RESID 20 (R): 0.263 -0.015 ----- -0.124 -0.545 0.172 RESID 21 (E): 0.749 0.189 ----- 0.222 ----- 0.475 RESID 22 (L): -2.809 0.414 ----- -0.148 0.046 -0.101 RESID 23 (T): -6.258 -0.030 ----- 0.079 1.610 1.487 RESID 24 (E): -2.508 -0.489 ----- 1.683 ----- 1.499 RESID 25 (G): -2.166 ----- ----- -0.318 ----- 0.728 RESID 26 (D): 0.718 0.119 ----- 0.784 0.919 -0.532 RESID 27 (I): -2.042 -0.142 ----- 0.069 -0.196 0.059 RESID 28 (L): -1.016 -0.107 ----- 0.433 0.916 -0.155 RESID 29 (T): 4.648 -0.012 ----- 1.060 0.928 0.297 RESID 30 (V): -3.440 0.193 ----- -0.472 1.253 -0.090 RESID 31 (F): -3.650 -0.526 ----- 2.081 -1.772 -0.047 RESID 32 (S): 2.554 1.216 ----- -0.909 1.151 -0.493 RESID 33 (E): 0.190 -1.921 ----- 1.561 ----- -1.244 RESID 34 (Y): -10.659 0.509 ----- -0.468 1.017 -1.357 RESID 35 (G): -3.769 ----- ----- -0.079 ----- -0.195 RESID 36 (V): -2.088 0.347 ----- -0.693 0.842 0.804 RESID 37 (P): ----- -0.073 ----- -0.368 -0.991 ----- RESID 38 (V): 4.320 0.159 ----- -1.109 0.743 1.061 RESID 39 (D): -1.379 0.003 ----- 0.848 -0.934 -0.390 RESID 40 (V): 2.315 0.067 ----- 0.140 -0.227 -0.431 RESID 41 (I): -0.536 -0.027 ----- -0.029 1.021 0.467 RESID 42 (L): 2.645 0.061 ----- 0.311 0.384 0.561 RESID 43 (S): 4.088 0.021 ----- 0.297 -0.477 0.368 RESID 44 (R): 3.631 0.412 ----- -0.421 1.936 0.154 RESID 45 (D): 1.989 0.028 ----- 0.479 1.206 0.072 RESID 46 (E): 3.867 -0.076 ----- 0.539 0.568 0.511 RESID 47 (N): -0.157 0.305 ----- 0.066 1.754 0.299 RESID 48 (T): -3.305 0.109 ----- -1.235 1.155 0.706 RESID 49 (G): 1.921 ----- ----- 0.280 ----- 0.144 RESID 50 (E): 0.049 -0.613 ----- 1.139 -1.735 -0.518 RESID 51 (S): -2.308 -0.128 ----- -2.145 -0.053 0.016 RESID 52 (Q): 3.278 0.446 ----- -2.305 1.548 0.145 RESID 53 (G): -0.299 ----- ----- 1.233 ----- 0.302 RESID 54 (F): -3.729 -0.149 ----- 1.781 -0.153 -0.474 RESID 55 (A): 1.914 0.861 ----- -1.497 2.895 1.402 RESID 56 (Y): -3.464 0.307 ----- -0.622 1.102 -0.047 RESID 57 (L): 0.946 0.359 ----- 0.348 ----- -0.092 RESID 58 (K): -0.382 0.362 ----- 0.419 2.446 0.208 RESID 59 (Y): 2.886 0.443 ----- 1.735 ----- 1.291 RESID 60 (E): 0.882 -0.391 ----- 1.644 0.663 -0.258 RESID 61 (D): -0.621 0.009 ----- -1.197 0.732 -0.063 RESID 62 (Q): 4.609 0.839 ----- 0.045 -0.733 0.212 RESID 63 (R): 3.553 -0.291 ----- -0.396 ----- 0.508 RESID 64 (S): 0.623 -0.463 ----- 1.694 ----- 0.389 RESID 65 (T): -4.721 -0.227 ----- 0.303 0.289 0.297 RESID 66 (I): 0.674 -0.096 ----- -0.290 0.916 -0.564 RESID 67 (L): -6.268 -0.367 ----- -0.306 0.400 -0.907 RESID 68 (A): -1.814 -0.489 ----- 0.420 0.739 0.098 RESID 69 (V): 4.991 -0.572 ----- 1.595 0.275 0.389 RESID 70 (D): -3.470 -0.592 ----- 0.883 -2.420 0.310 RESID 71 (N): -4.374 0.197 ----- 1.580 1.609 -0.235 RESID 72 (L): -2.559 0.427 ----- -0.729 1.468 0.740 RESID 73 (N): 0.694 -0.297 ----- 3.130 1.273 -0.634 RESID 74 (G): 0.684 ----- ----- 0.557 ----- 0.953 RESID 75 (F): 2.335 0.022 ----- 0.300 1.491 0.941 RESID 76 (K): -1.056 -0.106 ----- -0.084 1.019 -0.616 RESID 77 (I): -3.705 0.092 ----- -1.061 -0.707 -0.998 RESID 78 (G): ----- ----- ----- 1.860 ----- ----- RESID 79 (G): ----- ----- ----- 0.253 ----- ----- RESID 80 (R): -1.179 -0.011 ----- 0.427 0.018 -0.161 RESID 81 (A): 1.197 -1.015 ----- 0.744 -0.592 0.259 RESID 82 (L): -0.285 -0.032 ----- -0.048 -0.035 0.205 RESID 83 (K): -0.656 0.326 ----- -0.127 0.262 -0.269 RESID 84 (I): -0.481 0.378 ----- -0.038 2.224 0.198 RESID 85 (D): -2.506 0.142 ----- -0.696 1.478 0.259 RESID 86 (H): -0.897 -0.122 ----- 1.507 0.502 0.135 RESID 87 (T): -1.855 0.096 ----- 0.584 -1.039 -0.140 RESID 88 (F): -3.842 -0.719 ----- 2.263 0.344 -0.505 RESID 89 (Y): 0.787 0.027 ----- -0.033 0.725 0.754 RESID 90 (R): -1.062 0.007 ----- -0.468 2.045 -0.789 RESID 91 (P): ----- 0.074 ----- 0.049 -0.335 ----- RESID 94 (S): ----- -0.036 ----- 0.417 -0.116 ----- RESID 95 (L): ----- 0.484 ----- -0.242 1.231 ----- RESID 97 (K): ----- 0.229 ----- -0.752 2.116 ----- RESID 98 (Y): 0.459 0.370 ----- -3.364 0.051 0.347 RESID 99 (Y): 1.294 0.439 ----- -3.576 0.907 -0.884 RESID 100 (E): 4.947 0.307 ----- -2.188 ----- -0.637 RESID 101 (A): 2.317 0.280 ----- -2.303 1.038 0.505 RESID 102 (V): 5.162 0.472 ----- -2.070 1.581 0.341 RESID 103 (K): 3.367 0.504 ----- -2.951 0.959 0.863 RESID 104 (E): 4.262 0.241 ----- -1.690 0.919 0.403 RESID 105 (E): 2.898 0.266 ----- -1.898 0.507 0.608 RESID 106 (L): 4.164 0.244 ----- -1.232 0.086 0.205 RESID 107 (D): 3.771 -0.026 ----- 1.159 1.077 0.650 RESID 108 (R): -1.799 0.199 ----- -1.284 0.081 0.024 RESID 109 (D): 5.835 ----- ----- 1.430 ----- 0.460 RESID 110 (I): 1.398 -0.383 ----- 1.055 -0.482 -0.199 RESID 111 (V): -2.111 -0.279 ----- 0.605 -1.019 -0.304 RESID 112 (S): ----- -0.151 ----- -0.029 0.517 ----- RESID 114 (N): ----- 0.169 ----- -2.196 1.132 ----- RESID 115 (N): ----- -0.060 ----- 0.934 0.831 ----- RESID 116 (A): 1.729 -0.103 ----- -0.081 -0.302 0.357 RESID 117 (E): 0.205 0.165 ----- -1.305 -0.312 -0.010 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 100 Average Difference: 0.041 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 117 Average Difference: -0.015 +/- 0.415 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: 1.200 ppm Count: 111 Average Difference: 0.020 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 92 Average Difference: -0.459 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 100 Average Difference: -0.132 +/- 0.571 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.335 4.335 4.399 -0.064 RESID 2 (A): CA 53.634 53.634 52.178 1.456 RESID 2 (A): CB 19.441 19.441 19.423 0.018 RESID 3 (M): N 120.791 120.791 123.136 -2.345 RESID 3 (M): HA 4.499 4.499 4.542 -0.043 RESID 3 (M): CA 55.772 55.772 54.640 1.132 RESID 3 (M): CB 32.968 32.968 30.158 2.810 RESID 3 (M): H 8.636 8.636 8.497 0.139 RESID 4 (G): N 109.879 109.879 110.853 -0.974 RESID 4 (G): CA 45.531 45.531 44.891 0.640 RESID 4 (G): H 8.391 8.391 7.832 0.559 RESID 5 (N): N 124.309 124.309 118.542 5.767 RESID 5 (N): HA 4.661 4.661 4.760 -0.099 RESID 5 (N): CA 53.419 53.419 53.364 0.055 RESID 5 (N): CB 39.059 39.059 39.392 -0.333 RESID 5 (N): H 7.954 7.954 8.581 -0.627 RESID 7 (Y): N 120.088 120.088 118.341 1.747 RESID 7 (Y): HA 4.463 4.463 4.831 -0.368 RESID 7 (Y): CA 58.098 58.098 57.273 0.825 RESID 7 (Y): CB 38.252 38.252 38.922 -0.670 RESID 7 (Y): H 8.013 8.013 7.712 0.301 RESID 8 (K): N 121.766 121.766 123.330 -1.564 RESID 8 (K): HA 4.174 4.174 4.250 -0.076 RESID 8 (K): CA 56.835 56.835 56.850 -0.015 RESID 8 (K): CB 32.997 32.997 32.577 0.420 RESID 8 (K): H 7.845 7.845 7.445 0.400 RESID 9 (D): N 119.739 119.739 120.848 -1.109 RESID 9 (D): HA 4.477 4.477 4.354 0.123 RESID 9 (D): CA 54.660 54.660 55.800 -1.139 RESID 9 (D): CB 41.100 41.100 38.772 2.328 RESID 9 (D): H 8.043 8.043 9.043 -1.000 RESID 10 (N): N 119.260 119.260 116.052 3.208 RESID 10 (N): HA 4.875 4.875 5.053 -0.178 RESID 10 (N): CA 53.255 53.255 53.053 0.202 RESID 10 (N): CB 39.105 39.105 40.438 -1.333 RESID 10 (N): H 8.174 8.174 7.966 0.208 RESID 11 (A): N 122.869 122.869 123.858 -0.989 RESID 11 (A): HA 4.544 4.544 4.623 -0.079 RESID 11 (A): CA 52.866 52.866 51.618 1.248 RESID 11 (A): H 8.299 8.299 7.315 0.984 RESID 12 (Y): N 117.351 117.351 123.176 -5.825 RESID 12 (Y): HA 5.220 5.220 5.572 -0.352 RESID 12 (Y): CA 57.621 57.621 56.247 1.374 RESID 12 (Y): CB 41.631 41.631 42.266 -0.634 RESID 12 (Y): H 8.340 8.340 8.185 0.155 RESID 13 (I): N 112.184 112.184 117.918 -5.734 RESID 13 (I): HA 5.052 5.052 4.885 0.167 RESID 13 (I): CA 59.995 59.995 59.306 0.689 RESID 13 (I): CB 40.418 40.418 41.664 -1.246 RESID 13 (I): H 9.216 9.216 8.305 0.911 RESID 14 (Y): N 123.504 123.504 126.768 -3.264 RESID 14 (Y): HA 4.690 4.690 4.847 -0.157 RESID 14 (Y): CA 56.688 56.688 56.880 -0.192 RESID 14 (Y): CB 40.564 40.564 39.799 0.765 RESID 14 (Y): H 9.086 9.086 9.272 -0.186 RESID 15 (I): N 127.611 127.611 128.890 -1.279 RESID 15 (I): HA 4.288 4.288 4.867 -0.579 RESID 15 (I): CA 59.654 59.654 59.772 -0.118 RESID 15 (I): CB 40.260 40.260 38.930 1.330 RESID 15 (I): H 8.448 8.448 7.727 0.721 RESID 16 (G): N 112.660 112.660 112.216 0.444 RESID 16 (G): CA 43.240 43.240 43.422 -0.182 RESID 16 (G): H 9.438 9.438 8.228 1.210 RESID 17 (N): N 114.980 114.980 116.120 -1.140 RESID 17 (N): HA 4.439 4.439 4.388 0.051 RESID 17 (N): CA 53.251 53.251 54.032 -0.781 RESID 17 (N): CB 38.259 38.259 38.024 0.235 RESID 17 (N): H 8.497 8.497 8.263 0.234 RESID 18 (L): N 115.182 115.182 115.755 -0.573 RESID 18 (L): HA 4.068 4.068 4.761 -0.693 RESID 18 (L): CA 54.073 54.073 53.794 0.279 RESID 18 (L): CB 42.912 42.912 43.178 -0.266 RESID 18 (L): H 7.859 7.859 7.165 0.694 RESID 19 (N): N 122.392 122.392 120.675 1.717 RESID 19 (N): HA 4.464 4.464 4.617 -0.153 RESID 19 (N): CA 54.087 54.087 53.728 0.359 RESID 19 (N): CB 38.703 38.703 39.939 -1.236 RESID 19 (N): H 8.727 8.727 8.888 -0.161 RESID 20 (R): N 126.283 126.283 123.342 2.941 RESID 20 (R): HA 3.937 3.937 4.014 -0.077 RESID 20 (R): CA 58.719 58.719 58.442 0.277 RESID 20 (R): CB 29.719 29.719 29.859 -0.140 RESID 20 (R): H 8.940 8.940 8.725 0.215 RESID 21 (E): N 117.166 117.166 118.283 -1.117 RESID 21 (E): HA 4.321 4.321 4.138 0.183 RESID 21 (E): CA 56.778 56.778 57.476 -0.698 RESID 21 (E): H 8.867 8.867 8.215 0.652 RESID 22 (L): N 119.643 119.643 121.484 -1.841 RESID 22 (L): HA 4.540 4.540 4.232 0.308 RESID 22 (L): CA 55.505 55.505 55.632 -0.127 RESID 22 (L): CB 42.251 42.251 41.844 0.407 RESID 22 (L): H 7.324 7.324 7.584 -0.260 RESID 23 (T): N 114.564 114.564 115.852 -1.288 RESID 23 (T): HA 4.483 4.483 4.531 -0.048 RESID 23 (T): CA 60.155 60.155 59.759 0.396 RESID 23 (T): CB 73.000 73.000 70.730 2.270 RESID 23 (T): H 9.483 9.483 7.836 1.647 RESID 24 (E): N 120.458 120.458 119.953 0.505 RESID 24 (E): HA 3.604 3.604 4.002 -0.398 RESID 24 (E): CA 62.158 62.158 59.983 2.175 RESID 24 (E): H 10.410 10.410 8.842 1.568 RESID 25 (G): N 105.261 105.261 107.349 -2.088 RESID 25 (G): CA 47.219 47.219 46.842 0.377 RESID 25 (G): H 8.402 8.402 8.233 0.169 RESID 26 (D): N 122.820 122.820 122.252 0.568 RESID 26 (D): HA 4.515 4.515 4.437 0.078 RESID 26 (D): CA 58.005 58.005 57.097 0.908 RESID 26 (D): CB 41.261 41.261 40.994 0.267 RESID 26 (D): H 7.539 7.539 7.544 -0.005 RESID 27 (I): N 118.686 118.686 120.663 -1.977 RESID 27 (I): HA 3.609 3.609 3.787 -0.178 RESID 27 (I): CA 65.348 65.348 65.489 -0.141 RESID 27 (I): CB 37.789 37.789 38.000 -0.211 RESID 27 (I): H 7.832 7.832 7.966 -0.134 RESID 28 (L): N 119.737 119.737 120.661 -0.924 RESID 28 (L): HA 3.790 3.790 3.887 -0.097 RESID 28 (L): CA 59.040 59.040 58.718 0.322 RESID 28 (L): CB 42.520 42.520 41.604 0.916 RESID 28 (L): H 8.731 8.731 8.550 0.181 RESID 29 (T): N 119.509 119.509 115.337 4.172 RESID 29 (T): HA 4.045 4.045 4.036 0.009 RESID 29 (T): CA 67.196 67.196 66.802 0.394 RESID 29 (T): CB 69.194 69.194 68.693 0.501 RESID 29 (T): H 8.251 8.251 8.156 0.095 RESID 30 (V): N 117.974 117.974 121.639 -3.665 RESID 30 (V): HA 3.869 3.869 3.802 0.067 RESID 30 (V): CA 65.727 65.727 66.480 -0.753 RESID 30 (V): CB 32.912 32.912 31.816 1.096 RESID 30 (V): H 7.627 7.627 8.541 -0.914 RESID 31 (F): N 113.937 113.937 117.224 -3.287 RESID 31 (F): HA 3.908 3.908 4.637 -0.729 RESID 31 (F): CA 62.044 62.044 60.084 1.960 RESID 31 (F): CB 37.217 37.217 39.101 -1.884 RESID 31 (F): H 8.903 8.903 8.745 0.158 RESID 32 (S): N 118.854 118.854 116.597 2.257 RESID 32 (S): HA 5.405 5.405 4.171 1.234 RESID 32 (S): CA 61.282 61.282 62.431 -1.149 RESID 32 (S): CB 64.055 64.055 63.019 1.036 RESID 32 (S): H 8.024 8.024 8.571 -0.547 RESID 33 (E): N 121.203 121.203 120.138 1.065 RESID 33 (E): HA 2.246 2.246 4.005 -1.759 RESID 33 (E): CA 59.596 59.596 58.246 1.350 RESID 33 (E): H 6.935 6.935 7.917 -0.982 RESID 34 (Y): N 108.039 108.039 117.880 -9.841 RESID 34 (Y): HA 4.953 4.953 4.622 0.331 RESID 34 (Y): CA 57.226 57.226 56.747 0.479 RESID 34 (Y): CB 38.821 38.821 37.428 1.393 RESID 34 (Y): H 6.254 6.254 7.404 -1.150 RESID 35 (G): N 103.601 103.601 107.633 -4.032 RESID 35 (G): CA 44.594 44.594 44.725 -0.131 RESID 35 (G): H 7.247 7.247 7.489 -0.242 RESID 36 (V): N 120.482 120.482 123.499 -3.017 RESID 36 (V): HA 4.537 4.537 4.241 0.296 RESID 36 (V): CA 59.942 59.942 61.259 -1.317 RESID 36 (V): CB 33.989 33.989 33.529 0.460 RESID 36 (V): H 8.549 8.549 7.782 0.767 RESID 37 (P): HA 4.543 4.543 4.604 -0.061 RESID 37 (P): CA 62.043 62.043 62.103 -0.060 RESID 37 (P): CB 31.531 31.531 32.695 -1.164 RESID 38 (V): N 118.566 118.566 114.138 4.428 RESID 38 (V): HA 4.439 4.439 4.239 0.200 RESID 38 (V): CA 61.064 61.064 62.292 -1.228 RESID 38 (V): CB 32.842 32.842 32.404 0.438 RESID 38 (V): H 9.099 9.099 8.084 1.015 RESID 39 (D): N 118.912 118.912 118.449 0.463 RESID 39 (D): HA 4.920 4.920 4.845 0.075 RESID 39 (D): CA 54.860 54.860 54.096 0.764 RESID 39 (D): CB 44.441 44.441 44.674 -0.233 RESID 39 (D): H 7.300 7.300 7.574 -0.274 RESID 40 (V): N 123.365 123.365 116.307 7.058 RESID 40 (V): HA 4.759 4.759 4.997 -0.238 RESID 40 (V): CA 61.259 61.259 59.886 1.373 RESID 40 (V): CB 34.464 34.464 35.676 -1.212 RESID 40 (V): H 8.052 8.052 8.236 -0.184 RESID 41 (I): N 127.951 127.951 123.663 4.288 RESID 41 (I): HA 4.361 4.361 4.441 -0.080 RESID 41 (I): CA 60.204 60.204 60.464 -0.260 RESID 41 (I): CB 41.220 41.220 40.010 1.210 RESID 41 (I): H 9.031 9.031 8.726 0.305 RESID 42 (L): N 130.034 130.034 129.572 0.462 RESID 42 (L): HA 4.415 4.415 4.541 -0.126 RESID 42 (L): CA 53.832 53.832 53.566 0.267 RESID 42 (L): CB 44.353 44.353 41.489 2.864 RESID 42 (L): H 8.935 8.935 8.589 0.346 RESID 43 (S): N 121.977 121.977 120.072 1.905 RESID 43 (S): HA 4.092 4.092 4.440 -0.348 RESID 43 (S): CA 59.298 59.298 58.411 0.887 RESID 43 (S): CB 62.879 62.879 63.833 -0.954 RESID 43 (S): H 8.088 8.088 8.427 -0.339 RESID 44 (R): N 125.852 125.852 125.555 0.297 RESID 44 (R): HA 4.906 4.906 4.407 0.499 RESID 44 (R): CA 54.363 54.363 55.733 -1.370 RESID 44 (R): CB 34.095 34.095 33.398 0.697 RESID 44 (R): H 8.081 8.081 8.227 -0.146 RESID 45 (D): N 123.150 123.150 126.358 -3.208 RESID 45 (D): HA 4.425 4.425 4.717 -0.292 RESID 45 (D): CA 54.728 54.728 53.618 1.110 RESID 45 (D): CB 43.318 43.318 41.602 1.716 RESID 45 (D): H 8.594 8.594 8.571 0.023 RESID 46 (E): N 127.786 127.786 123.218 4.568 RESID 46 (E): HA 4.048 4.048 4.185 -0.137 RESID 46 (E): CA 59.018 59.018 57.356 1.662 RESID 46 (E): CB 29.870 29.870 29.175 0.695 RESID 46 (E): H 9.250 9.250 8.991 0.259 RESID 47 (N): N 116.105 116.105 117.381 -1.276 RESID 47 (N): HA 4.825 4.825 4.593 0.232 RESID 47 (N): CA 55.321 55.321 54.934 0.387 RESID 47 (N): CB 39.927 39.927 38.485 1.442 RESID 47 (N): H 8.857 8.857 8.397 0.460 RESID 48 (T): N 108.395 108.395 110.169 -1.774 RESID 48 (T): HA 4.461 4.461 4.562 -0.101 RESID 48 (T): CA 61.883 61.883 61.883 -0.000 RESID 48 (T): CB 71.194 71.194 70.203 0.991 RESID 48 (T): H 8.539 8.539 7.613 0.926 RESID 49 (G): N 110.910 110.910 110.856 0.054 RESID 49 (G): CA 45.706 45.706 45.471 0.235 RESID 49 (G): H 8.293 8.293 8.055 0.238 RESID 50 (E): N 120.328 120.328 118.475 1.853 RESID 50 (E): HA 4.162 4.162 4.505 -0.343 RESID 50 (E): CA 56.540 56.540 55.014 1.526 RESID 50 (E): CB 30.948 30.948 31.522 -0.574 RESID 50 (E): H 7.854 7.854 7.900 -0.046 RESID 51 (S): N 117.235 117.235 119.851 -2.616 RESID 51 (S): HA 4.391 4.391 4.360 0.031 RESID 51 (S): CA 58.361 58.361 58.753 -0.392 RESID 51 (S): CB 64.438 64.438 63.736 0.702 RESID 51 (S): H 8.950 8.950 8.409 0.541 RESID 52 (Q): N 122.996 122.996 118.690 4.306 RESID 52 (Q): HA 4.516 4.516 3.840 0.676 RESID 52 (Q): CA 55.406 55.406 57.084 -1.678 RESID 52 (Q): CB 29.624 29.624 27.872 1.752 RESID 52 (Q): H 8.929 8.929 8.129 0.800 RESID 53 (G): N 106.139 106.139 103.919 2.220 RESID 53 (G): CA 46.434 46.434 45.062 1.372 RESID 53 (G): H 8.876 8.876 8.636 0.240 RESID 54 (F): N 112.294 112.294 114.176 -1.882 RESID 54 (F): HA 5.436 5.436 5.456 -0.020 RESID 54 (F): CA 55.464 55.464 55.010 0.454 RESID 54 (F): CB 41.207 41.207 40.938 0.269 RESID 54 (F): H 6.938 6.938 6.774 0.164 RESID 55 (A): N 121.935 121.935 119.830 2.105 RESID 55 (A): HA 5.051 5.051 4.522 0.529 RESID 55 (A): CA 49.517 49.517 51.300 -1.783 RESID 55 (A): CB 24.966 24.966 22.369 2.597 RESID 55 (A): H 9.098 9.098 8.322 0.776 RESID 56 (Y): N 114.799 114.799 118.199 -3.400 RESID 56 (Y): HA 5.652 5.652 5.227 0.425 RESID 56 (Y): CA 56.128 56.128 57.065 -0.937 RESID 56 (Y): CB 42.405 42.405 40.049 2.356 RESID 56 (Y): H 8.572 8.572 8.209 0.363 RESID 57 (L): N 123.129 123.129 124.704 -1.575 RESID 57 (L): HA 5.100 5.100 4.551 0.549 RESID 57 (L): CA 54.552 54.552 54.624 -0.072 RESID 57 (L): H 8.600 8.600 8.357 0.243 RESID 58 (K): N 126.556 126.556 124.380 2.176 RESID 58 (K): HA 4.553 4.553 4.495 0.058 RESID 58 (K): CA 54.518 54.518 54.827 -0.309 RESID 58 (K): CB 36.254 36.254 34.298 1.956 RESID 58 (K): H 8.389 8.389 8.170 0.219 RESID 59 (Y): N 126.761 126.761 126.532 0.229 RESID 59 (Y): HA 5.061 5.061 4.641 0.420 RESID 59 (Y): CA 58.271 58.271 56.678 1.593 RESID 59 (Y): H 9.035 9.035 8.019 1.016 RESID 60 (E): N 120.097 120.097 120.058 0.039 RESID 60 (E): HA 3.890 3.890 4.077 -0.187 RESID 60 (E): CA 59.244 59.244 58.553 0.691 RESID 60 (E): CB 31.145 31.145 30.199 0.946 RESID 60 (E): H 8.796 8.796 7.498 1.298 RESID 61 (D): N 117.697 117.697 117.869 -0.172 RESID 61 (D): HA 4.842 4.842 5.163 -0.321 RESID 61 (D): CA 51.550 51.550 53.217 -1.667 RESID 61 (D): CB 43.258 43.258 43.177 0.081 RESID 61 (D): H 8.006 8.006 8.507 -0.501 RESID 62 (Q): N 126.321 126.321 124.358 1.963 RESID 62 (Q): HA 4.223 4.223 4.009 0.214 RESID 62 (Q): CA 58.637 58.637 59.223 -0.586 RESID 62 (Q): CB 27.994 27.994 28.618 -0.624 RESID 62 (Q): H 9.053 9.053 9.056 -0.003 RESID 63 (R): N 121.086 121.086 118.213 2.873 RESID 63 (R): HA 3.654 3.654 4.094 -0.440 RESID 63 (R): CA 58.971 58.971 58.472 0.499 RESID 63 (R): H 8.960 8.960 8.623 0.337 RESID 64 (S): N 114.891 114.891 112.388 2.503 RESID 64 (S): HA 3.704 3.704 4.286 -0.582 RESID 64 (S): CA 63.589 63.589 61.018 2.571 RESID 64 (S): H 8.143 8.143 8.032 0.111 RESID 65 (T): N 111.019 111.019 117.771 -6.752 RESID 65 (T): HA 3.765 3.765 4.001 -0.236 RESID 65 (T): CA 66.198 66.198 65.122 1.076 RESID 65 (T): CB 68.461 68.461 68.411 0.050 RESID 65 (T): H 7.633 7.633 7.440 0.193 RESID 66 (I): N 123.242 123.242 122.751 0.491 RESID 66 (I): HA 3.673 3.673 3.805 -0.132 RESID 66 (I): CA 64.506 64.506 64.743 -0.237 RESID 66 (I): CB 38.668 38.668 37.727 0.941 RESID 66 (I): H 6.648 6.648 7.549 -0.901 RESID 67 (L): N 113.375 113.375 119.312 -5.937 RESID 67 (L): HA 3.627 3.627 3.929 -0.302 RESID 67 (L): CA 57.678 57.678 57.990 -0.312 RESID 67 (L): CB 41.866 41.866 41.869 -0.003 RESID 67 (L): H 6.899 6.899 7.435 -0.536 RESID 68 (A): N 120.327 120.327 120.730 -0.403 RESID 68 (A): HA 3.406 3.406 3.455 -0.049 RESID 68 (A): CA 55.643 55.643 54.682 0.961 RESID 68 (A): CB 19.395 19.395 18.186 1.209 RESID 68 (A): H 8.201 8.201 7.569 0.632 RESID 69 (V): N 118.977 118.977 118.360 0.617 RESID 69 (V): HA 3.221 3.221 3.566 -0.345 RESID 69 (V): CA 67.039 67.039 67.105 -0.066 RESID 69 (V): CB 31.896 31.896 31.511 0.385 RESID 69 (V): H 8.235 8.235 8.533 -0.298 RESID 70 (D): N 116.894 116.894 118.705 -1.811 RESID 70 (D): HA 3.941 3.941 4.563 -0.622 RESID 70 (D): CA 57.576 57.576 56.181 1.395 RESID 70 (D): CB 39.037 39.037 40.408 -1.371 RESID 70 (D): H 8.152 8.152 7.799 0.353 RESID 71 (N): N 110.936 110.936 116.516 -5.580 RESID 71 (N): HA 5.009 5.009 4.557 0.452 RESID 71 (N): CA 55.710 55.710 53.725 1.985 RESID 71 (N): CB 42.091 42.091 38.830 3.261 RESID 71 (N): H 7.562 7.562 7.703 -0.141 RESID 72 (L): N 116.460 116.460 117.351 -0.891 RESID 72 (L): HA 4.686 4.686 4.446 0.240 RESID 72 (L): CA 54.411 54.411 54.868 -0.457 RESID 72 (L): CB 42.477 42.477 43.135 -0.658 RESID 72 (L): H 8.406 8.406 7.965 0.441 RESID 73 (N): N 118.618 118.618 119.247 -0.629 RESID 73 (N): HA 4.419 4.419 4.507 -0.088 RESID 73 (N): CA 56.716 56.716 55.049 1.667 RESID 73 (N): CB 39.452 39.452 38.584 0.868 RESID 73 (N): H 6.956 6.956 7.643 -0.687 RESID 74 (G): N 116.095 116.095 114.295 1.800 RESID 74 (G): CA 45.912 45.912 45.317 0.595 RESID 74 (G): H 9.379 9.379 8.382 0.997 RESID 75 (F): N 123.354 123.354 122.971 0.383 RESID 75 (F): HA 4.311 4.311 4.627 -0.316 RESID 75 (F): CA 58.979 58.979 55.729 3.250 RESID 75 (F): CB 41.709 41.709 40.591 1.118 RESID 75 (F): H 8.211 8.211 7.652 0.559 RESID 76 (K): N 127.267 127.267 128.411 -1.144 RESID 76 (K): HA 4.598 4.598 4.118 0.480 RESID 76 (K): CA 56.529 56.529 56.400 0.129 RESID 76 (K): CB 33.073 33.073 32.904 0.169 RESID 76 (K): H 7.648 7.648 8.391 -0.743 RESID 77 (I): N 121.576 121.576 126.355 -4.779 RESID 77 (I): HA 4.406 4.406 4.005 0.401 RESID 77 (I): CA 60.214 60.214 60.821 -0.607 RESID 77 (I): CB 40.048 40.048 40.581 -0.533 RESID 77 (I): H 8.100 8.100 8.835 -0.735 RESID 78 (G): CA 47.118 47.118 45.468 1.651 RESID 79 (G): CA 45.171 45.171 44.886 0.285 RESID 80 (R): N 119.377 119.377 119.614 -0.237 RESID 80 (R): HA 4.650 4.650 4.572 0.078 RESID 80 (R): CA 54.849 54.849 54.160 0.689 RESID 80 (R): CB 33.411 33.411 34.075 -0.664 RESID 80 (R): H 7.379 7.379 7.635 -0.256 RESID 81 (A): N 126.782 126.782 124.257 2.525 RESID 81 (A): HA 4.137 4.137 5.031 -0.894 RESID 81 (A): CA 51.454 51.454 50.915 0.539 RESID 81 (A): CB 19.131 19.131 20.333 -1.202 RESID 81 (A): H 8.734 8.734 8.363 0.371 RESID 82 (L): N 125.769 125.769 118.163 7.606 RESID 82 (L): HA 4.390 4.390 4.991 -0.601 RESID 82 (L): CA 56.196 56.196 54.211 1.985 RESID 82 (L): CB 43.362 43.362 43.437 -0.075 RESID 82 (L): H 8.736 8.736 7.825 0.911 RESID 83 (K): N 123.851 123.851 119.898 3.953 RESID 83 (K): HA 5.005 5.005 4.773 0.232 RESID 83 (K): CA 54.790 54.790 54.796 -0.006 RESID 83 (K): CB 34.212 34.212 35.250 -1.038 RESID 83 (K): H 7.838 7.838 8.109 -0.271 RESID 84 (I): N 125.629 125.629 126.736 -1.107 RESID 84 (I): HA 5.576 5.576 4.886 0.690 RESID 84 (I): CA 58.513 58.513 60.136 -1.623 RESID 84 (I): CB 40.310 40.310 40.148 0.162 RESID 84 (I): H 8.727 8.727 8.519 0.208 RESID 85 (D): N 124.427 124.427 126.350 -1.923 RESID 85 (D): HA 5.094 5.094 4.925 0.169 RESID 85 (D): CA 52.697 52.697 52.094 0.603 RESID 85 (D): CB 45.574 45.574 44.261 1.313 RESID 85 (D): H 8.960 8.960 8.479 0.481 RESID 86 (H): N 121.356 121.356 123.664 -2.308 RESID 86 (H): HA 4.635 4.635 4.616 0.019 RESID 86 (H): CA 58.158 58.158 57.276 0.882 RESID 86 (H): CB 31.368 31.368 30.741 0.627 RESID 86 (H): H 8.783 8.783 8.894 -0.111 RESID 87 (T): N 114.331 114.331 118.651 -4.320 RESID 87 (T): HA 4.691 4.691 4.543 0.148 RESID 87 (T): CA 60.890 60.890 62.218 -1.328 RESID 87 (T): CB 70.215 70.215 70.860 -0.645 RESID 87 (T): H 8.032 8.032 8.221 -0.189 RESID 88 (F): N 118.673 118.673 118.808 -0.135 RESID 88 (F): HA 4.305 4.305 4.311 -0.006 RESID 88 (F): CA 58.926 58.926 59.488 -0.562 RESID 88 (F): CB 39.673 39.673 36.462 3.211 RESID 88 (F): H 8.233 8.233 7.542 0.691 RESID 89 (Y): N 124.182 124.182 118.437 5.745 RESID 89 (Y): HA 4.193 4.193 4.310 -0.117 RESID 89 (Y): CA 58.510 58.510 57.742 0.767 RESID 89 (Y): CB 39.993 39.993 38.700 1.293 RESID 89 (Y): H 8.246 8.246 7.882 0.364 RESID 90 (R): N 125.111 125.111 127.661 -2.550 RESID 90 (R): HA 4.219 4.219 3.879 0.340 RESID 90 (R): CA 52.511 52.511 52.672 -0.161 RESID 90 (R): CB 31.298 31.298 29.387 1.911 RESID 90 (R): H 7.223 7.223 8.082 -0.859 RESID 91 (P): HA 4.028 4.028 3.896 0.132 RESID 91 (P): CA 62.759 62.759 62.859 -0.100 RESID 91 (P): CB 32.074 32.074 32.045 0.029 RESID 94 (S): HA 4.466 4.466 4.758 -0.292 RESID 94 (S): CA 58.273 58.273 57.492 0.781 RESID 94 (S): CB 63.656 63.656 65.437 -1.781 RESID 95 (L): HA 4.369 4.369 4.642 -0.273 RESID 95 (L): CA 55.482 55.482 54.707 0.775 RESID 95 (L): CB 42.350 42.350 42.543 -0.193 RESID 97 (K): HA 4.197 4.197 4.013 0.184 RESID 97 (K): CA 56.923 56.923 56.831 0.092 RESID 97 (K): CB 32.936 32.936 30.495 2.441 RESID 98 (Y): N 120.486 120.486 118.999 1.487 RESID 98 (Y): HA 4.477 4.477 4.159 0.318 RESID 98 (Y): CA 58.249 58.249 60.322 -2.073 RESID 98 (Y): CB 38.659 38.659 38.829 -0.170 RESID 98 (Y): H 7.979 7.979 7.888 0.091 RESID 99 (Y): N 120.784 120.784 119.768 1.016 RESID 99 (Y): HA 4.455 4.455 4.385 0.070 RESID 99 (Y): CA 58.281 58.281 59.580 -1.299 RESID 99 (Y): CB 38.902 38.902 36.604 2.298 RESID 99 (Y): H 7.918 7.918 8.274 -0.356 RESID 100 (E): N 122.033 122.033 122.046 -0.013 RESID 100 (E): HA 4.171 4.171 4.307 -0.136 RESID 100 (E): CA 56.766 56.766 57.255 -0.490 RESID 100 (E): H 8.055 8.055 8.754 -0.699 RESID 101 (A): N 124.629 124.629 123.831 0.798 RESID 101 (A): HA 4.283 4.283 3.924 0.359 RESID 101 (A): CA 52.795 52.795 54.886 -2.091 RESID 101 (A): CB 19.150 19.150 18.207 0.943 RESID 101 (A): H 8.040 8.040 7.448 0.592 RESID 102 (V): N 119.031 119.031 117.453 1.578 RESID 102 (V): HA 4.039 4.039 3.999 0.040 RESID 102 (V): CA 62.675 62.675 64.948 -2.272 RESID 102 (V): CB 32.610 32.610 31.506 1.104 RESID 102 (V): H 7.960 7.960 7.714 0.246 RESID 103 (K): N 124.562 124.562 116.553 8.009 RESID 103 (K): HA 4.258 4.258 4.368 -0.110 RESID 103 (K): CA 56.797 56.797 57.521 -0.724 RESID 103 (K): CB 33.012 33.012 33.245 -0.233 RESID 103 (K): H 8.207 8.207 7.520 0.687 RESID 104 (E): N 121.722 121.722 119.721 2.001 RESID 104 (E): HA 4.263 4.263 4.476 -0.213 RESID 104 (E): CA 57.034 57.034 55.843 1.191 RESID 104 (E): CB 30.351 30.351 30.498 -0.147 RESID 104 (E): H 8.325 8.325 7.787 0.538 RESID 105 (E): N 121.479 121.479 120.192 1.287 RESID 105 (E): HA 4.264 4.264 4.055 0.209 RESID 105 (E): CA 56.802 56.802 57.174 -0.372 RESID 105 (E): CB 30.351 30.351 29.586 0.765 RESID 105 (E): H 8.288 8.288 7.972 0.316 RESID 106 (L): N 122.549 122.549 122.169 0.380 RESID 106 (L): HA 4.316 4.316 4.023 0.293 RESID 106 (L): CA 55.545 55.545 55.628 -0.083 RESID 106 (L): CB 42.538 42.538 41.534 1.004 RESID 106 (L): H 8.154 8.154 8.531 -0.377 RESID 107 (D): N 120.656 120.656 117.939 2.717 RESID 107 (D): HA 4.587 4.587 4.823 -0.236 RESID 107 (D): CA 54.715 54.715 54.349 0.367 RESID 107 (D): CB 41.125 41.125 42.235 -1.110 RESID 107 (D): H 8.273 8.273 7.836 0.437 RESID 108 (R): N 120.710 120.710 124.450 -3.740 RESID 108 (R): HA 4.272 4.272 4.400 -0.128 RESID 108 (R): CA 56.778 56.778 57.014 -0.236 RESID 108 (R): CB 30.835 30.835 31.411 -0.576 RESID 108 (R): H 8.041 8.041 8.174 -0.133 RESID 109 (D): N 120.647 120.647 118.839 1.808 RESID 109 (D): CA 54.862 54.862 54.394 0.468 RESID 109 (D): H 8.331 8.331 7.992 0.339 RESID 110 (I): N 120.220 120.220 121.867 -1.647 RESID 110 (I): HA 4.140 4.140 4.108 0.032 RESID 110 (I): CA 61.760 61.760 62.082 -0.322 RESID 110 (I): CB 38.643 38.643 38.460 0.183 RESID 110 (I): H 7.910 7.910 7.749 0.161 RESID 111 (V): N 122.698 122.698 122.523 0.175 RESID 111 (V): HA 4.095 4.095 4.109 -0.014 RESID 111 (V): CA 62.982 62.982 64.074 -1.092 RESID 111 (V): CB 32.438 32.438 31.735 0.703 RESID 111 (V): H 8.018 8.018 8.018 0.000 RESID 112 (S): HA 4.439 4.439 4.433 0.006 RESID 112 (S): CA 58.581 58.581 58.418 0.163 RESID 112 (S): CB 63.717 63.717 64.134 -0.417 RESID 114 (N): HA 4.690 4.690 4.702 -0.012 RESID 114 (N): CA 53.462 53.462 53.544 -0.082 RESID 114 (N): CB 39.073 39.073 37.415 1.658 RESID 115 (N): HA 4.690 4.690 4.544 0.146 RESID 115 (N): CA 53.476 53.476 55.115 -1.639 RESID 115 (N): CB 39.073 39.073 38.746 0.327 RESID 116 (A): N 123.691 123.691 122.620 1.071 RESID 116 (A): HA 4.355 4.355 4.438 -0.083 RESID 116 (A): CA 52.748 52.748 51.699 1.049 RESID 116 (A): CB 19.559 19.559 17.986 1.573 RESID 116 (A): H 8.144 8.144 7.908 0.236 RESID 117 (E): N 120.174 120.174 123.842 -3.668 RESID 117 (E): HA 4.284 4.284 4.348 -0.064 RESID 117 (E): CA 56.731 56.731 56.077 0.654 RESID 117 (E): CB 29.944 29.944 30.389 -0.445 RESID 117 (E): H 8.234 8.234 8.245 -0.011 N HA C CA CB H RESID 3 (M): -2.345 -0.043 ----- 1.132 2.810 0.139 RESID 4 (G): -0.974 ----- ----- 0.640 ----- 0.559 RESID 5 (N): 5.767 -0.099 ----- 0.055 -0.333 -0.627 RESID 7 (Y): 1.747 -0.368 ----- 0.825 -0.670 0.301 RESID 8 (K): -1.564 -0.076 ----- -0.015 0.420 0.400 RESID 9 (D): -1.109 0.123 ----- -1.139 2.328 -1.000 RESID 10 (N): 3.208 -0.178 ----- 0.202 -1.333 0.208 RESID 11 (A): -0.989 -0.079 ----- 1.248 ----- 0.984 RESID 12 (Y): -5.825 -0.352 ----- 1.374 -0.634 0.155 RESID 13 (I): -5.734 0.167 ----- 0.689 -1.246 0.911 RESID 14 (Y): -3.264 -0.157 ----- -0.192 0.765 -0.186 RESID 15 (I): -1.279 -0.579 ----- -0.118 1.330 0.721 RESID 16 (G): 0.444 ----- ----- -0.182 ----- 1.210 RESID 17 (N): -1.140 0.051 ----- -0.781 0.235 0.234 RESID 18 (L): -0.573 -0.693 ----- 0.279 -0.266 0.694 RESID 19 (N): 1.717 -0.153 ----- 0.359 -1.236 -0.161 RESID 20 (R): 2.941 -0.077 ----- 0.277 -0.140 0.215 RESID 21 (E): -1.117 0.183 ----- -0.698 ----- 0.652 RESID 22 (L): -1.841 0.308 ----- -0.127 0.407 -0.260 RESID 23 (T): -1.288 -0.048 ----- 0.396 2.270 1.647 RESID 24 (E): 0.505 -0.398 ----- 2.175 ----- 1.568 RESID 25 (G): -2.088 ----- ----- 0.377 ----- 0.169 RESID 26 (D): 0.568 0.078 ----- 0.908 0.267 -0.005 RESID 27 (I): -1.977 -0.178 ----- -0.141 -0.211 -0.134 RESID 28 (L): -0.924 -0.097 ----- 0.322 0.916 0.181 RESID 29 (T): 4.172 0.009 ----- 0.394 0.501 0.095 RESID 30 (V): -3.665 0.067 ----- -0.753 1.096 -0.914 RESID 31 (F): -3.287 -0.729 ----- 1.960 -1.884 0.158 RESID 32 (S): 2.257 1.234 ----- -1.149 1.036 -0.547 RESID 33 (E): 1.065 -1.759 ----- 1.350 ----- -0.982 RESID 34 (Y): -9.841 0.331 ----- 0.479 1.393 -1.150 RESID 35 (G): -4.032 ----- ----- -0.131 ----- -0.242 RESID 36 (V): -3.017 0.296 ----- -1.317 0.460 0.767 RESID 37 (P): ----- -0.061 ----- -0.060 -1.164 ----- RESID 38 (V): 4.428 0.200 ----- -1.228 0.438 1.015 RESID 39 (D): 0.463 0.075 ----- 0.764 -0.233 -0.274 RESID 40 (V): 7.058 -0.238 ----- 1.373 -1.212 -0.184 RESID 41 (I): 4.288 -0.080 ----- -0.260 1.210 0.305 RESID 42 (L): 0.462 -0.126 ----- 0.267 2.864 0.346 RESID 43 (S): 1.905 -0.348 ----- 0.887 -0.954 -0.339 RESID 44 (R): 0.297 0.499 ----- -1.370 0.697 -0.146 RESID 45 (D): -3.208 -0.292 ----- 1.110 1.716 0.023 RESID 46 (E): 4.568 -0.137 ----- 1.662 0.695 0.259 RESID 47 (N): -1.276 0.232 ----- 0.387 1.442 0.460 RESID 48 (T): -1.774 -0.101 ----- -0.000 0.991 0.926 RESID 49 (G): 0.054 ----- ----- 0.235 ----- 0.238 RESID 50 (E): 1.853 -0.343 ----- 1.526 -0.574 -0.046 RESID 51 (S): -2.616 0.031 ----- -0.392 0.702 0.541 RESID 52 (Q): 4.306 0.676 ----- -1.678 1.752 0.800 RESID 53 (G): 2.220 ----- ----- 1.372 ----- 0.240 RESID 54 (F): -1.882 -0.020 ----- 0.454 0.269 0.164 RESID 55 (A): 2.105 0.529 ----- -1.783 2.597 0.776 RESID 56 (Y): -3.400 0.425 ----- -0.937 2.356 0.363 RESID 57 (L): -1.575 0.549 ----- -0.072 ----- 0.243 RESID 58 (K): 2.176 0.058 ----- -0.309 1.956 0.219 RESID 59 (Y): 0.229 0.420 ----- 1.593 ----- 1.016 RESID 60 (E): 0.039 -0.187 ----- 0.691 0.946 1.298 RESID 61 (D): -0.172 -0.321 ----- -1.667 0.081 -0.501 RESID 62 (Q): 1.963 0.214 ----- -0.586 -0.624 -0.003 RESID 63 (R): 2.873 -0.440 ----- 0.499 ----- 0.337 RESID 64 (S): 2.503 -0.582 ----- 2.571 ----- 0.111 RESID 65 (T): -6.752 -0.236 ----- 1.076 0.050 0.193 RESID 66 (I): 0.491 -0.132 ----- -0.237 0.941 -0.901 RESID 67 (L): -5.937 -0.302 ----- -0.312 -0.003 -0.536 RESID 68 (A): -0.403 -0.049 ----- 0.961 1.209 0.632 RESID 69 (V): 0.617 -0.345 ----- -0.066 0.385 -0.298 RESID 70 (D): -1.811 -0.622 ----- 1.395 -1.371 0.353 RESID 71 (N): -5.580 0.452 ----- 1.985 3.261 -0.141 RESID 72 (L): -0.891 0.240 ----- -0.457 -0.658 0.441 RESID 73 (N): -0.629 -0.088 ----- 1.667 0.868 -0.687 RESID 74 (G): 1.800 ----- ----- 0.595 ----- 0.997 RESID 75 (F): 0.383 -0.316 ----- 3.250 1.118 0.559 RESID 76 (K): -1.144 0.480 ----- 0.129 0.169 -0.743 RESID 77 (I): -4.779 0.401 ----- -0.607 -0.533 -0.735 RESID 78 (G): ----- ----- ----- 1.651 ----- ----- RESID 79 (G): ----- ----- ----- 0.285 ----- ----- RESID 80 (R): -0.237 0.078 ----- 0.689 -0.664 -0.256 RESID 81 (A): 2.525 -0.894 ----- 0.539 -1.202 0.371 RESID 82 (L): 7.606 -0.601 ----- 1.985 -0.075 0.911 RESID 83 (K): 3.953 0.232 ----- -0.006 -1.038 -0.271 RESID 84 (I): -1.107 0.690 ----- -1.623 0.162 0.208 RESID 85 (D): -1.923 0.169 ----- 0.603 1.313 0.481 RESID 86 (H): -2.308 0.019 ----- 0.882 0.627 -0.111 RESID 87 (T): -4.320 0.148 ----- -1.328 -0.645 -0.189 RESID 88 (F): -0.135 -0.006 ----- -0.562 3.211 0.691 RESID 89 (Y): 5.745 -0.117 ----- 0.767 1.293 0.364 RESID 90 (R): -2.550 0.340 ----- -0.161 1.911 -0.859 RESID 91 (P): ----- 0.132 ----- -0.100 0.029 ----- RESID 94 (S): ----- -0.292 ----- 0.781 -1.781 ----- RESID 95 (L): ----- -0.273 ----- 0.775 -0.193 ----- RESID 97 (K): ----- 0.184 ----- 0.092 2.441 ----- RESID 98 (Y): 1.487 0.318 ----- -2.073 -0.170 0.091 RESID 99 (Y): 1.016 0.070 ----- -1.299 2.298 -0.356 RESID 100 (E): -0.013 -0.136 ----- -0.490 ----- -0.699 RESID 101 (A): 0.798 0.359 ----- -2.091 0.943 0.592 RESID 102 (V): 1.578 0.040 ----- -2.272 1.104 0.246 RESID 103 (K): 8.009 -0.110 ----- -0.724 -0.233 0.687 RESID 104 (E): 2.001 -0.213 ----- 1.191 -0.147 0.538 RESID 105 (E): 1.287 0.209 ----- -0.372 0.765 0.316 RESID 106 (L): 0.380 0.293 ----- -0.083 1.004 -0.377 RESID 107 (D): 2.717 -0.236 ----- 0.367 -1.110 0.437 RESID 108 (R): -3.740 -0.128 ----- -0.236 -0.576 -0.133 RESID 109 (D): 1.808 ----- ----- 0.468 ----- 0.339 RESID 110 (I): -1.647 0.032 ----- -0.322 0.183 0.161 RESID 111 (V): 0.175 -0.014 ----- -1.092 0.703 0.000 RESID 112 (S): ----- 0.006 ----- 0.163 -0.417 ----- RESID 114 (N): ----- -0.012 ----- -0.082 1.658 ----- RESID 115 (N): ----- 0.146 ----- -1.639 0.327 ----- RESID 116 (A): 1.071 -0.083 ----- 1.049 1.573 0.236 RESID 117 (E): -3.668 -0.064 ----- 0.654 -0.445 -0.011 DATA CS_STAT_INFO N RMS: 3.090 ppm Count: 100 Average Difference: 0.097 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 117 Average Difference: 0.007 +/- 0.392 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: 1.056 ppm Count: 111 Average Difference: -0.189 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 1.248 ppm Count: 92 Average Difference: -0.462 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 100 Average Difference: -0.165 +/- 0.562 ppm