For BMRB entry 25515: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.578 -0.287 RESID 2 (A): C 175.019 175.019 176.390 -1.371 RESID 2 (A): CA 52.571 52.571 51.150 1.421 RESID 2 (A): CB 19.119 19.119 20.814 -1.695 RESID 3 (D): N 120.192 120.192 123.941 -3.749 RESID 3 (D): HA 4.485 4.485 4.640 -0.155 RESID 3 (D): C 175.549 175.549 176.229 -0.680 RESID 3 (D): CA 54.252 54.252 54.896 -0.644 RESID 3 (D): CB 41.232 41.232 41.261 -0.029 RESID 3 (D): H 8.336 8.336 8.500 -0.164 RESID 4 (Q): N 121.286 121.286 122.535 -1.249 RESID 4 (Q): HA 4.202 4.202 4.355 -0.153 RESID 4 (Q): C 175.579 175.579 176.488 -0.909 RESID 4 (Q): CA 56.326 56.326 55.256 1.070 RESID 4 (Q): CB 29.117 29.117 29.521 -0.404 RESID 4 (Q): H 8.404 8.404 8.301 0.103 RESID 5 (R): N 121.138 121.138 117.116 4.022 RESID 5 (R): HA 4.164 4.164 4.106 0.058 RESID 5 (R): C 175.327 175.327 177.875 -2.548 RESID 5 (R): CA 56.776 56.776 57.948 -1.172 RESID 5 (R): CB 30.511 30.511 29.754 0.757 RESID 5 (R): H 8.281 8.281 8.683 -0.402 RESID 6 (Q): N 120.348 120.348 120.375 -0.027 RESID 6 (Q): HA 4.189 4.189 4.383 -0.194 RESID 6 (Q): C 175.838 175.838 175.859 -0.021 RESID 6 (Q): CA 56.208 56.208 55.360 0.848 RESID 6 (Q): CB 29.131 29.131 27.283 1.848 RESID 6 (Q): H 8.253 8.253 8.379 -0.126 RESID 7 (R): N 121.761 121.761 121.860 -0.099 RESID 7 (R): HA 4.241 4.241 4.077 0.164 RESID 7 (R): C 175.708 175.708 177.657 -1.949 RESID 7 (R): CA 56.336 56.336 59.285 -2.949 RESID 7 (R): CB 30.771 30.771 29.847 0.924 RESID 7 (R): H 8.211 8.211 8.048 0.163 RESID 8 (S): N 116.450 116.450 114.658 1.792 RESID 8 (S): HA 4.384 4.384 4.244 0.140 RESID 8 (S): C 177.569 177.569 176.429 1.140 RESID 8 (S): CA 58.298 58.298 61.091 -2.793 RESID 8 (S): CB 63.786 63.786 62.784 1.002 RESID 8 (S): H 8.220 8.220 8.523 -0.303 RESID 9 (L): N 123.709 123.709 115.392 8.317 RESID 9 (L): HA 4.354 4.354 4.559 -0.205 RESID 9 (L): C 174.915 174.915 177.993 -3.078 RESID 9 (L): CA 54.976 54.976 56.381 -1.405 RESID 9 (L): CB 42.678 42.678 41.561 1.117 RESID 9 (L): H 8.091 8.091 7.706 0.385 RESID 10 (S): N 115.478 115.478 115.000 0.478 RESID 10 (S): HA 4.561 4.561 4.351 0.210 RESID 10 (S): C 177.096 177.096 175.210 1.886 RESID 10 (S): CA 58.016 58.016 60.170 -2.154 RESID 10 (S): CB 64.062 64.062 63.729 0.333 RESID 10 (S): H 8.187 8.187 7.847 0.340 RESID 11 (T): N 114.393 114.393 115.409 -1.016 RESID 11 (T): HA 4.516 4.516 4.170 0.346 RESID 11 (T): C 177.232 177.232 174.729 2.503 RESID 11 (T): CA 61.740 61.740 62.231 -0.491 RESID 11 (T): CB 69.478 69.478 69.611 -0.133 RESID 11 (T): H 8.180 8.180 7.712 0.468 RESID 12 (S): N 117.125 117.125 120.651 -3.526 RESID 12 (S): HA 4.391 4.391 4.259 0.132 RESID 12 (S): C 176.856 176.856 175.033 1.823 RESID 12 (S): CA 58.537 58.537 59.431 -0.894 RESID 12 (S): CB 63.915 63.915 62.708 1.207 RESID 12 (S): H 8.171 8.171 8.448 -0.277 RESID 13 (G): N 111.544 111.544 107.274 4.270 RESID 13 (G): C 178.243 178.243 173.409 4.834 RESID 13 (G): CA 45.480 45.480 45.262 0.218 RESID 13 (G): H 8.381 8.381 8.277 0.104 RESID 14 (E): N 119.223 119.223 119.368 -0.145 RESID 14 (E): HA 4.440 4.440 4.643 -0.203 RESID 14 (E): C 174.876 174.876 175.650 -0.774 RESID 14 (E): CA 56.424 56.424 55.488 0.936 RESID 14 (E): CB 30.978 30.978 30.907 0.071 RESID 14 (E): H 8.149 8.149 7.974 0.175 RESID 15 (S): N 117.752 117.752 117.973 -0.221 RESID 15 (S): H 8.437 8.437 8.696 -0.259 RESID 16 (L): N 121.072 121.072 121.432 -0.360 RESID 16 (L): HA 3.861 3.861 4.036 -0.175 RESID 16 (L): C 174.423 174.423 179.042 -4.619 RESID 16 (L): CA 57.425 57.425 57.512 -0.087 RESID 16 (L): CB 41.676 41.676 40.987 0.689 RESID 16 (L): H 8.233 8.233 8.248 -0.015 RESID 17 (Y): N 111.961 111.961 114.482 -2.521 RESID 17 (Y): HA 3.662 3.662 4.107 -0.445 RESID 17 (Y): C 173.256 173.256 178.762 -5.506 RESID 17 (Y): CA 61.866 61.866 62.250 -0.384 RESID 17 (Y): CB 37.407 37.407 37.938 -0.531 RESID 17 (Y): H 6.929 6.929 8.147 -1.218 RESID 18 (H): N 119.254 119.254 116.808 2.446 RESID 18 (H): HA 4.439 4.439 4.722 -0.283 RESID 18 (H): CA 58.914 58.914 58.071 0.843 RESID 18 (H): CB 29.615 29.615 30.275 -0.660 RESID 18 (H): H 7.672 7.672 8.086 -0.414 RESID 19 (V): N 120.746 120.746 117.581 3.165 RESID 19 (V): HA 3.705 3.705 3.909 -0.204 RESID 19 (V): C 175.643 175.643 176.584 -0.941 RESID 19 (V): CA 65.533 65.533 65.357 0.176 RESID 19 (V): CB 31.465 31.465 31.923 -0.458 RESID 19 (V): H 7.883 7.883 7.465 0.418 RESID 20 (L): N 114.576 114.576 116.721 -2.145 RESID 20 (L): HA 4.361 4.361 4.480 -0.119 RESID 20 (L): C 175.746 175.746 176.555 -0.809 RESID 20 (L): CA 53.281 53.281 54.253 -0.972 RESID 20 (L): CB 42.900 42.900 42.210 0.690 RESID 20 (L): H 6.626 6.626 7.384 -0.758 RESID 21 (G): N 109.239 109.239 106.352 2.887 RESID 21 (G): C 177.637 177.637 173.853 3.784 RESID 21 (G): CA 46.283 46.283 45.698 0.585 RESID 21 (G): H 7.991 7.991 7.452 0.539 RESID 22 (L): N 119.495 119.495 114.296 5.199 RESID 22 (L): HA 4.767 4.767 4.995 -0.228 RESID 22 (L): C 177.306 177.306 174.976 2.330 RESID 22 (L): CA 52.882 52.882 52.715 0.167 RESID 22 (L): CB 45.907 45.907 43.623 2.284 RESID 22 (L): H 7.765 7.765 7.508 0.257 RESID 23 (D): N 118.518 118.518 118.538 -0.020 RESID 23 (D): HA 4.589 4.589 5.192 -0.603 RESID 23 (D): C 176.597 176.597 177.660 -1.063 RESID 23 (D): CA 52.031 52.031 53.339 -1.308 RESID 23 (D): CB 43.481 43.481 43.243 0.238 RESID 23 (D): H 7.977 7.977 8.357 -0.380 RESID 24 (K): N 115.499 115.499 118.285 -2.786 RESID 24 (K): HA 2.152 2.152 2.785 -0.633 RESID 24 (K): C 176.231 176.231 176.340 -0.109 RESID 24 (K): CA 57.067 57.067 57.774 -0.707 RESID 24 (K): CB 32.362 32.362 31.388 0.974 RESID 24 (K): H 7.811 7.811 8.139 -0.328 RESID 25 (N): N 115.622 115.622 115.528 0.094 RESID 25 (N): HA 4.525 4.525 4.828 -0.303 RESID 25 (N): C 176.698 176.698 174.650 2.048 RESID 25 (N): CA 52.873 52.873 53.226 -0.353 RESID 25 (N): CB 38.074 38.074 38.550 -0.476 RESID 25 (N): H 7.817 7.817 7.986 -0.169 RESID 26 (A): N 122.970 122.970 122.604 0.366 RESID 26 (A): HA 4.359 4.359 4.452 -0.093 RESID 26 (A): C 173.847 173.847 176.412 -2.565 RESID 26 (A): CA 52.917 52.917 52.048 0.869 RESID 26 (A): CB 20.967 20.967 20.288 0.679 RESID 26 (A): H 7.646 7.646 7.458 0.188 RESID 27 (T): N 113.252 113.252 113.961 -0.709 RESID 27 (T): HA 4.657 4.657 4.579 0.078 RESID 27 (T): C 175.986 175.986 176.115 -0.129 RESID 27 (T): CA 60.427 60.427 59.865 0.562 RESID 27 (T): CB 71.702 71.702 71.638 0.064 RESID 27 (T): H 9.089 9.089 8.894 0.195 RESID 28 (S): N 115.961 115.961 117.838 -1.877 RESID 28 (S): HA 3.930 3.930 4.034 -0.104 RESID 28 (S): C 175.440 175.440 176.069 -0.629 RESID 28 (S): CA 62.515 62.515 63.395 -0.880 RESID 28 (S): CB 62.713 62.713 63.141 -0.428 RESID 28 (S): H 9.095 9.095 8.787 0.308 RESID 29 (D): N 119.797 119.797 120.622 -0.825 RESID 29 (D): HA 4.403 4.403 4.430 -0.027 RESID 29 (D): C 173.862 173.862 177.958 -4.096 RESID 29 (D): CA 57.783 57.783 57.405 0.378 RESID 29 (D): CB 41.051 41.051 40.872 0.179 RESID 29 (D): H 8.122 8.122 8.551 -0.429 RESID 30 (D): N 120.847 120.847 119.381 1.466 RESID 30 (D): HA 4.347 4.347 4.491 -0.144 RESID 30 (D): C 172.627 172.627 178.875 -6.248 RESID 30 (D): CA 57.689 57.689 57.434 0.254 RESID 30 (D): CB 40.982 40.982 41.090 -0.108 RESID 30 (D): H 7.851 7.851 7.864 -0.013 RESID 31 (I): N 121.776 121.776 120.992 0.784 RESID 31 (I): HA 3.516 3.516 3.648 -0.132 RESID 31 (I): C 174.709 174.709 177.903 -3.194 RESID 31 (I): CA 65.486 65.486 65.662 -0.176 RESID 31 (I): CB 38.241 38.241 37.805 0.436 RESID 31 (I): H 8.122 8.122 8.243 -0.121 RESID 32 (K): N 119.510 119.510 120.254 -0.744 RESID 32 (K): HA 4.077 4.077 4.395 -0.318 RESID 32 (K): C 172.959 172.959 179.339 -6.380 RESID 32 (K): CA 60.835 60.835 58.906 1.929 RESID 32 (K): CB 32.504 32.504 32.069 0.435 RESID 32 (K): H 8.172 8.172 8.291 -0.119 RESID 33 (K): N 119.042 119.042 120.203 -1.161 RESID 33 (K): HA 3.968 3.968 4.063 -0.095 RESID 33 (K): C 172.323 172.323 179.307 -6.984 RESID 33 (K): CA 60.006 60.006 59.632 0.374 RESID 33 (K): CB 32.713 32.713 32.261 0.452 RESID 33 (K): H 8.342 8.342 7.808 0.534 RESID 34 (S): N 115.060 115.060 115.505 -0.445 RESID 34 (S): HA 4.260 4.260 4.220 0.040 RESID 34 (S): C 175.503 175.503 176.225 -0.722 RESID 34 (S): CA 61.734 61.734 62.157 -0.423 RESID 34 (S): CB 63.088 63.088 63.105 -0.017 RESID 34 (S): H 8.161 8.161 8.291 -0.130 RESID 35 (Y): N 119.241 119.241 123.222 -3.981 RESID 35 (Y): HA 3.874 3.874 4.137 -0.263 RESID 35 (Y): C 176.352 176.352 176.978 -0.626 RESID 35 (Y): CA 61.869 61.869 61.398 0.471 RESID 35 (Y): CB 38.790 38.790 38.370 0.420 RESID 35 (Y): H 8.499 8.499 7.899 0.600 RESID 36 (R): N 116.674 116.674 117.930 -1.256 RESID 36 (R): HA 3.453 3.453 3.499 -0.046 RESID 36 (R): C 173.135 173.135 178.664 -5.529 RESID 36 (R): CA 59.610 59.610 58.553 1.057 RESID 36 (R): CB 29.879 29.879 29.296 0.583 RESID 36 (R): H 7.967 7.967 7.958 0.009 RESID 37 (K): N 116.974 116.974 119.050 -2.076 RESID 37 (K): HA 3.970 3.970 3.995 -0.025 RESID 37 (K): C 172.489 172.489 179.678 -7.189 RESID 37 (K): CA 59.377 59.377 59.376 0.001 RESID 37 (K): CB 32.757 32.757 32.222 0.535 RESID 37 (K): H 7.275 7.275 8.116 -0.841 RESID 38 (L): N 120.978 120.978 118.774 2.204 RESID 38 (L): HA 4.023 4.023 4.341 -0.318 RESID 38 (L): C 173.557 173.557 178.323 -4.766 RESID 38 (L): CA 57.404 57.404 56.542 0.862 RESID 38 (L): CB 42.368 42.368 42.230 0.138 RESID 38 (L): H 8.268 8.268 7.646 0.622 RESID 39 (A): N 122.700 122.700 123.101 -0.401 RESID 39 (A): HA 3.885 3.885 3.977 -0.092 RESID 39 (A): C 172.721 172.721 178.927 -6.206 RESID 39 (A): CA 55.440 55.440 55.394 0.046 RESID 39 (A): CB 16.950 16.950 18.260 -1.310 RESID 39 (A): H 9.043 9.043 8.375 0.668 RESID 40 (L): N 114.462 114.462 113.909 0.553 RESID 40 (L): HA 4.032 4.032 3.999 0.033 RESID 40 (L): C 173.110 173.110 179.133 -6.023 RESID 40 (L): CA 57.309 57.309 56.584 0.725 RESID 40 (L): CB 42.034 42.034 40.120 1.913 RESID 40 (L): H 6.862 6.862 7.429 -0.567 RESID 41 (K): N 118.126 118.126 121.553 -3.427 RESID 41 (K): HA 3.842 3.842 3.788 0.054 RESID 41 (K): C 173.695 173.695 177.616 -3.921 RESID 41 (K): CA 58.742 58.742 58.975 -0.233 RESID 41 (K): CB 32.987 32.987 32.378 0.609 RESID 41 (K): H 7.135 7.135 7.722 -0.587 RESID 42 (Y): N 113.902 113.902 114.680 -0.778 RESID 42 (Y): HA 4.490 4.490 4.549 -0.059 RESID 42 (Y): C 178.884 178.884 174.638 4.246 RESID 42 (Y): CA 58.013 58.013 57.323 0.690 RESID 42 (Y): CB 38.510 38.510 38.625 -0.115 RESID 42 (Y): H 7.756 7.756 8.027 -0.271 RESID 43 (H): N 120.909 120.909 122.560 -1.651 RESID 43 (H): HA 3.472 3.472 4.013 -0.541 RESID 43 (H): CA 56.899 56.899 56.050 0.849 RESID 43 (H): CB 31.125 31.125 31.253 -0.128 RESID 43 (H): H 7.134 7.134 7.574 -0.440 RESID 44 (P): HA 3.998 3.998 4.095 -0.097 RESID 44 (P): C 172.774 172.774 178.220 -5.446 RESID 44 (P): CA 65.605 65.605 65.764 -0.159 RESID 44 (P): CB 31.610 31.610 31.613 -0.003 RESID 45 (D): N 121.379 121.379 116.437 4.942 RESID 45 (D): HA 4.357 4.357 4.429 -0.072 RESID 45 (D): C 173.968 173.968 176.985 -3.017 RESID 45 (D): CA 56.771 56.771 55.475 1.296 RESID 45 (D): CB 40.123 40.123 40.645 -0.522 RESID 45 (D): H 10.727 10.727 8.294 2.433 RESID 46 (K): N 115.902 115.902 117.439 -1.537 RESID 46 (K): HA 4.358 4.358 4.311 0.047 RESID 46 (K): C 176.450 176.450 176.557 -0.107 RESID 46 (K): CA 54.774 54.774 56.201 -1.427 RESID 46 (K): CB 33.189 33.189 31.985 1.204 RESID 46 (K): H 7.475 7.475 8.037 -0.562 RESID 47 (N): N 117.709 117.709 119.612 -1.903 RESID 47 (N): HA 5.150 5.150 5.036 0.114 RESID 47 (N): C 170.657 170.657 173.845 -3.188 RESID 47 (N): CA 51.540 51.540 51.374 0.166 RESID 47 (N): CB 41.556 41.556 39.415 2.141 RESID 47 (N): H 7.410 7.410 7.418 -0.008 RESID 48 (P): HA 4.366 4.366 4.655 -0.289 RESID 48 (P): C 174.739 174.739 176.221 -1.482 RESID 48 (P): CA 64.112 64.112 62.108 2.003 RESID 48 (P): CB 31.524 31.524 32.650 -1.126 RESID 49 (D): N 117.619 117.619 117.268 0.351 RESID 49 (D): HA 4.377 4.377 4.489 -0.112 RESID 49 (D): C 177.335 177.335 176.062 1.273 RESID 49 (D): CA 54.585 54.585 55.301 -0.716 RESID 49 (D): CB 40.254 40.254 40.952 -0.698 RESID 49 (D): H 8.679 8.679 8.306 0.373 RESID 50 (N): N 114.537 114.537 118.345 -3.808 RESID 50 (N): HA 5.200 5.200 4.718 0.482 RESID 50 (N): C 178.245 178.245 174.395 3.850 RESID 50 (N): CA 50.135 50.135 52.267 -2.132 RESID 50 (N): CB 39.576 39.576 38.611 0.965 RESID 50 (N): H 7.341 7.341 8.312 -0.971 RESID 51 (P): HA 4.364 4.364 4.559 -0.195 RESID 51 (P): C 173.714 173.714 177.689 -3.975 RESID 51 (P): CA 64.618 64.618 63.313 1.305 RESID 51 (P): CB 32.101 32.101 31.931 0.170 RESID 52 (E): N 118.597 118.597 121.178 -2.581 RESID 52 (E): HA 4.188 4.188 4.103 0.085 RESID 52 (E): C 173.216 173.216 177.811 -4.595 RESID 52 (E): CA 58.950 58.950 60.110 -1.160 RESID 52 (E): CB 29.199 29.199 29.357 -0.158 RESID 52 (E): H 8.048 8.048 8.792 -0.744 RESID 53 (A): N 122.149 122.149 121.086 1.063 RESID 53 (A): HA 3.974 3.974 4.326 -0.352 RESID 53 (A): C 173.485 173.485 179.275 -5.790 RESID 53 (A): CA 55.071 55.071 54.962 0.110 RESID 53 (A): CB 17.777 17.777 18.221 -0.444 RESID 53 (A): H 7.606 7.606 7.901 -0.295 RESID 54 (A): N 119.475 119.475 121.354 -1.879 RESID 54 (A): HA 4.227 4.227 4.218 0.009 RESID 54 (A): C 171.125 171.125 179.331 -8.206 RESID 54 (A): CA 55.171 55.171 54.760 0.411 RESID 54 (A): CB 17.847 17.847 18.410 -0.562 RESID 54 (A): H 7.680 7.680 8.174 -0.494 RESID 55 (D): N 120.134 120.134 119.276 0.858 RESID 55 (D): HA 4.421 4.421 4.328 0.093 RESID 55 (D): C 173.088 173.088 178.842 -5.754 RESID 55 (D): CA 57.406 57.406 57.939 -0.533 RESID 55 (D): CB 40.329 40.329 40.688 -0.359 RESID 55 (D): H 7.983 7.983 8.598 -0.615 RESID 56 (K): N 120.915 120.915 120.121 0.794 RESID 56 (K): HA 3.910 3.910 3.944 -0.034 RESID 56 (K): C 173.210 173.210 178.727 -5.517 RESID 56 (K): CA 58.481 58.481 58.690 -0.209 RESID 56 (K): CB 30.908 30.908 31.653 -0.745 RESID 56 (K): H 7.758 7.758 7.796 -0.038 RESID 57 (F): N 120.024 120.024 120.386 -0.362 RESID 57 (F): HA 4.005 4.005 4.131 -0.126 RESID 57 (F): C 174.430 174.430 177.357 -2.927 RESID 57 (F): CA 61.540 61.540 59.757 1.783 RESID 57 (F): CB 39.088 39.088 38.579 0.509 RESID 57 (F): H 8.861 8.861 8.656 0.205 RESID 58 (K): N 119.306 119.306 119.862 -0.556 RESID 58 (K): HA 3.953 3.953 3.652 0.301 RESID 58 (K): C 172.875 172.875 178.473 -5.598 RESID 58 (K): CA 59.861 59.861 60.036 -0.175 RESID 58 (K): CB 32.309 32.309 32.413 -0.104 RESID 58 (K): H 7.846 7.846 8.393 -0.547 RESID 59 (E): N 119.732 119.732 118.590 1.142 RESID 59 (E): HA 4.049 4.049 4.096 -0.047 RESID 59 (E): C 171.935 171.935 179.091 -7.156 RESID 59 (E): CA 59.473 59.473 59.052 0.421 RESID 59 (E): CB 29.827 29.827 29.230 0.597 RESID 59 (E): H 7.732 7.732 8.009 -0.277 RESID 60 (I): N 119.074 119.074 121.662 -2.588 RESID 60 (I): HA 3.688 3.688 3.698 -0.010 RESID 60 (I): C 174.424 174.424 178.308 -3.884 RESID 60 (I): CA 65.274 65.274 66.102 -0.828 RESID 60 (I): CB 38.447 38.447 37.870 0.577 RESID 60 (I): H 8.429 8.429 8.714 -0.285 RESID 61 (N): N 120.038 120.038 117.171 2.867 RESID 61 (N): HA 4.301 4.301 4.411 -0.110 RESID 61 (N): C 174.271 174.271 177.411 -3.140 RESID 61 (N): CA 56.556 56.556 55.728 0.828 RESID 61 (N): CB 38.283 38.283 38.328 -0.045 RESID 61 (N): H 8.025 8.025 8.517 -0.492 RESID 62 (N): N 119.502 119.502 118.779 0.723 RESID 62 (N): HA 4.310 4.310 4.511 -0.201 RESID 62 (N): C 176.042 176.042 177.034 -0.992 RESID 62 (N): CA 56.548 56.548 56.289 0.259 RESID 62 (N): CB 38.721 38.721 38.729 -0.008 RESID 62 (N): H 8.042 8.042 8.007 0.035 RESID 63 (A): N 119.769 119.769 122.917 -3.148 RESID 63 (A): HA 3.686 3.686 3.729 -0.043 RESID 63 (A): C 173.564 173.564 178.692 -5.128 RESID 63 (A): CA 55.540 55.540 55.129 0.411 RESID 63 (A): CB 18.506 18.506 18.199 0.307 RESID 63 (A): H 7.944 7.944 8.492 -0.548 RESID 64 (H): N 115.292 115.292 118.468 -3.176 RESID 64 (H): HA 3.527 3.527 4.066 -0.539 RESID 64 (H): CA 60.384 60.384 59.352 1.032 RESID 64 (H): CB 29.935 29.935 29.636 0.299 RESID 64 (H): H 8.055 8.055 8.419 -0.364 RESID 65 (A): N 122.093 122.093 121.025 1.068 RESID 65 (A): HA 3.506 3.506 3.848 -0.342 RESID 65 (A): C 172.454 172.454 179.120 -6.666 RESID 65 (A): CA 54.991 54.991 54.136 0.855 RESID 65 (A): CB 18.138 18.138 19.385 -1.247 RESID 65 (A): H 7.944 7.944 7.582 0.362 RESID 66 (I): N 115.954 115.954 118.391 -2.437 RESID 66 (I): HA 3.458 3.458 3.573 -0.115 RESID 66 (I): C 175.394 175.394 177.509 -2.115 RESID 66 (I): CA 63.608 63.608 63.907 -0.299 RESID 66 (I): CB 37.989 37.989 36.706 1.283 RESID 66 (I): H 7.358 7.358 7.929 -0.571 RESID 67 (L): N 111.268 111.268 114.945 -3.677 RESID 67 (L): HA 3.675 3.675 3.870 -0.195 RESID 67 (L): C 174.490 174.490 179.269 -4.779 RESID 67 (L): CA 56.567 56.567 56.478 0.089 RESID 67 (L): CB 42.054 42.054 40.496 1.558 RESID 67 (L): H 7.743 7.743 7.615 0.128 RESID 68 (T): N 103.399 103.399 111.749 -8.350 RESID 68 (T): HA 4.023 4.023 4.181 -0.158 RESID 68 (T): C 178.796 178.796 174.028 4.768 RESID 68 (T): CA 61.672 61.672 62.904 -1.232 RESID 68 (T): CB 69.052 69.052 69.129 -0.077 RESID 68 (T): H 7.104 7.104 7.371 -0.267 RESID 69 (D): N 125.057 125.057 122.038 3.019 RESID 69 (D): HA 4.701 4.701 4.637 0.064 RESID 69 (D): C 177.204 177.204 176.310 0.894 RESID 69 (D): CA 52.759 52.759 53.239 -0.480 RESID 69 (D): CB 42.751 42.751 42.892 -0.141 RESID 69 (D): H 7.076 7.076 7.632 -0.556 RESID 70 (A): N 128.178 128.178 129.916 -1.738 RESID 70 (A): HA 3.897 3.897 4.069 -0.172 RESID 70 (A): C 171.909 171.909 179.029 -7.120 RESID 70 (A): CA 55.826 55.826 54.901 0.925 RESID 70 (A): CB 18.474 18.474 18.823 -0.349 RESID 70 (A): H 8.761 8.761 8.803 -0.042 RESID 71 (T): N 113.629 113.629 115.639 -2.010 RESID 71 (T): HA 3.981 3.981 4.065 -0.084 RESID 71 (T): C 175.038 175.038 176.662 -1.624 RESID 71 (T): CA 66.164 66.164 66.312 -0.148 RESID 71 (T): CB 68.319 68.319 68.960 -0.641 RESID 71 (T): H 7.957 7.957 8.100 -0.143 RESID 72 (K): N 122.501 122.501 120.998 1.503 RESID 72 (K): HA 3.810 3.810 4.097 -0.287 RESID 72 (K): C 173.814 173.814 179.068 -5.254 RESID 72 (K): CA 60.291 60.291 59.446 0.845 RESID 72 (K): CB 32.806 32.806 32.106 0.700 RESID 72 (K): H 8.309 8.309 9.076 -0.767 RESID 73 (R): N 120.595 120.595 118.988 1.607 RESID 73 (R): HA 3.603 3.603 4.093 -0.490 RESID 73 (R): C 174.477 174.477 177.871 -3.394 RESID 73 (R): CA 60.829 60.829 59.004 1.825 RESID 73 (R): H 9.258 9.258 8.013 1.245 RESID 74 (N): N 115.425 115.425 118.849 -3.424 RESID 74 (N): HA 4.431 4.431 4.482 -0.051 RESID 74 (N): C 174.296 174.296 177.704 -3.408 RESID 74 (N): CA 56.710 56.710 56.785 -0.075 RESID 74 (N): CB 38.730 38.730 38.437 0.293 RESID 74 (N): H 7.534 7.534 7.771 -0.237 RESID 75 (I): N 119.020 119.020 118.485 0.535 RESID 75 (I): HA 3.633 3.633 3.899 -0.266 RESID 75 (I): C 174.667 174.667 177.248 -2.581 RESID 75 (I): CA 65.505 65.505 63.887 1.618 RESID 75 (I): CB 38.225 38.225 36.415 1.810 RESID 75 (I): H 7.656 7.656 8.283 -0.627 RESID 76 (Y): N 121.913 121.913 122.650 -0.737 RESID 76 (Y): HA 4.015 4.015 4.022 -0.007 RESID 76 (Y): C 173.323 173.323 177.165 -3.842 RESID 76 (Y): CA 61.547 61.547 62.074 -0.527 RESID 76 (Y): CB 38.753 38.753 38.181 0.572 RESID 76 (Y): H 8.894 8.894 7.818 1.076 RESID 77 (D): N 120.151 120.151 118.134 2.017 RESID 77 (D): HA 4.337 4.337 4.194 0.143 RESID 77 (D): C 174.321 174.321 177.977 -3.656 RESID 77 (D): CA 56.919 56.919 55.810 1.109 RESID 77 (D): CB 39.985 39.985 41.140 -1.155 RESID 77 (D): H 9.151 9.151 8.061 1.090 RESID 78 (K): N 117.659 117.659 119.069 -1.410 RESID 78 (K): HA 3.927 3.927 3.852 0.075 RESID 78 (K): C 174.237 174.237 177.470 -3.233 RESID 78 (K): CA 58.413 58.413 58.430 -0.017 RESID 78 (K): CB 33.642 33.642 32.644 0.998 RESID 78 (K): H 7.378 7.378 7.984 -0.606 RESID 79 (Y): N 115.151 115.151 114.280 0.871 RESID 79 (Y): HA 4.621 4.621 4.614 0.007 RESID 79 (Y): C 175.424 175.424 177.701 -2.277 RESID 79 (Y): CA 56.573 56.573 59.022 -2.449 RESID 79 (Y): H 8.505 8.505 8.211 0.294 RESID 80 (G): N 110.813 110.813 107.844 2.969 RESID 80 (G): C 177.481 177.481 176.014 1.467 RESID 80 (G): CA 45.545 45.545 46.974 -1.429 RESID 80 (G): H 8.222 8.222 8.620 -0.398 RESID 81 (S): N 117.578 117.578 117.477 0.101 RESID 81 (S): C 174.532 174.532 176.496 -1.964 RESID 81 (S): CA 61.579 61.579 61.123 0.456 RESID 81 (S): H 8.883 8.883 8.130 0.753 RESID 82 (L): N 123.998 123.998 121.278 2.720 RESID 82 (L): HA 4.271 4.271 4.658 -0.387 RESID 82 (L): C 173.400 173.400 178.613 -5.213 RESID 82 (L): CA 57.932 57.932 56.983 0.949 RESID 82 (L): CB 41.387 41.387 41.669 -0.282 RESID 82 (L): H 8.920 8.920 8.035 0.885 RESID 83 (G): N 105.677 105.677 107.652 -1.975 RESID 83 (G): C 177.230 177.230 176.451 0.779 RESID 83 (G): CA 47.648 47.648 47.723 -0.075 RESID 83 (G): H 7.565 7.565 8.752 -1.187 RESID 84 (L): N 119.542 119.542 122.331 -2.789 RESID 84 (L): HA 4.059 4.059 4.205 -0.146 RESID 84 (L): C 173.036 173.036 177.919 -4.883 RESID 84 (L): CA 57.433 57.433 57.359 0.074 RESID 84 (L): H 7.495 7.495 7.567 -0.072 RESID 85 (Y): N 121.424 121.424 117.875 3.549 RESID 85 (Y): HA 4.258 4.258 4.229 0.029 RESID 85 (Y): CA 60.970 60.970 61.011 -0.041 RESID 85 (Y): CB 38.308 38.308 37.800 0.508 RESID 85 (Y): H 7.894 7.894 7.637 0.257 RESID 86 (V): N 120.088 120.088 119.576 0.512 RESID 86 (V): HA 3.276 3.276 3.196 0.080 RESID 86 (V): C 174.300 174.300 177.343 -3.043 RESID 86 (V): CA 66.309 66.309 64.153 2.156 RESID 86 (V): CB 31.674 31.674 30.871 0.803 RESID 86 (V): H 8.402 8.402 8.189 0.213 RESID 87 (A): N 121.800 121.800 122.516 -0.716 RESID 87 (A): HA 3.737 3.737 4.154 -0.417 RESID 87 (A): C 172.312 172.312 179.173 -6.861 RESID 87 (A): CA 54.443 54.443 54.985 -0.542 RESID 87 (A): CB 18.401 18.401 18.353 0.048 RESID 87 (A): H 8.317 8.317 7.739 0.578 RESID 88 (E): N 118.012 118.012 117.950 0.062 RESID 88 (E): HA 3.875 3.875 4.077 -0.202 RESID 88 (E): C 174.071 174.071 178.951 -4.880 RESID 88 (E): CA 58.766 58.766 58.703 0.063 RESID 88 (E): CB 29.549 29.549 29.620 -0.071 RESID 88 (E): H 7.777 7.777 7.620 0.157 RESID 89 (Q): N 116.164 116.164 117.171 -1.007 RESID 89 (Q): HA 3.711 3.711 4.100 -0.389 RESID 89 (Q): C 174.572 174.572 177.574 -3.002 RESID 89 (Q): CA 57.045 57.045 57.766 -0.721 RESID 89 (Q): CB 28.664 28.664 29.137 -0.473 RESID 89 (Q): H 7.704 7.704 7.833 -0.129 RESID 90 (F): N 114.734 114.734 116.680 -1.946 RESID 90 (F): HA 4.710 4.710 4.473 0.237 RESID 90 (F): C 175.715 175.715 175.896 -0.181 RESID 90 (F): CA 57.405 57.405 59.246 -1.841 RESID 90 (F): CB 40.203 40.203 40.267 -0.064 RESID 90 (F): H 8.241 8.241 8.442 -0.201 RESID 91 (G): N 111.234 111.234 106.846 4.388 RESID 91 (G): C 176.788 176.788 174.275 2.513 RESID 91 (G): CA 45.170 45.170 44.750 0.420 RESID 91 (G): H 7.668 7.668 7.443 0.225 RESID 92 (E): N 123.392 123.392 124.173 -0.781 RESID 92 (E): HA 3.842 3.842 3.877 -0.035 RESID 92 (E): C 174.798 174.798 177.849 -3.051 RESID 92 (E): CA 59.258 59.258 59.988 -0.730 RESID 92 (E): CB 29.618 29.618 29.733 -0.115 RESID 92 (E): H 8.793 8.793 8.800 -0.007 RESID 93 (E): N 118.621 118.621 117.434 1.187 RESID 93 (E): HA 4.185 4.185 4.142 0.043 RESID 93 (E): C 175.143 175.143 178.062 -2.919 RESID 93 (E): CA 57.885 57.885 58.091 -0.206 RESID 93 (E): CB 29.067 29.067 29.087 -0.020 RESID 93 (E): H 9.356 9.356 8.804 0.552 RESID 94 (N): N 116.563 116.563 118.944 -2.381 RESID 94 (N): HA 4.911 4.911 4.707 0.204 RESID 94 (N): C 176.192 176.192 177.581 -1.389 RESID 94 (N): CA 53.311 53.311 55.901 -2.590 RESID 94 (N): CB 39.744 39.744 38.725 1.019 RESID 94 (N): H 7.881 7.881 7.512 0.369 RESID 95 (V): N 119.858 119.858 118.816 1.042 RESID 95 (V): HA 3.740 3.740 3.572 0.168 RESID 95 (V): C 175.715 175.715 176.835 -1.120 RESID 95 (V): CA 65.498 65.498 66.748 -1.250 RESID 95 (V): CB 31.966 31.966 31.202 0.764 RESID 95 (V): H 7.405 7.405 8.660 -1.255 RESID 96 (N): N 116.409 116.409 117.211 -0.802 RESID 96 (N): HA 4.458 4.458 4.550 -0.092 RESID 96 (N): C 175.322 175.322 176.751 -1.429 RESID 96 (N): CA 55.718 55.718 55.623 0.095 RESID 96 (N): CB 38.216 38.216 38.405 -0.189 RESID 96 (N): H 8.356 8.356 7.958 0.398 RESID 97 (T): N 111.266 111.266 114.239 -2.973 RESID 97 (T): HA 3.993 3.993 4.134 -0.141 RESID 97 (T): C 177.418 177.418 175.362 2.056 RESID 97 (T): CA 63.604 63.604 65.154 -1.550 RESID 97 (T): CB 69.162 69.162 69.043 0.119 RESID 97 (T): H 7.575 7.575 8.369 -0.794 RESID 98 (Y): N 119.963 119.963 119.494 0.469 RESID 98 (Y): HA 4.322 4.322 4.303 0.019 RESID 98 (Y): CA 59.198 59.198 60.168 -0.970 RESID 98 (Y): CB 39.244 39.244 39.250 -0.006 RESID 98 (Y): H 7.480 7.480 7.759 -0.279 RESID 99 (F): HA 4.560 4.560 4.430 0.130 RESID 99 (F): C 177.317 177.317 175.778 1.539 RESID 99 (F): CA 57.993 57.993 58.660 -0.667 RESID 99 (F): CB 40.642 40.642 40.130 0.512 N HA C CA CB H RESID 3 (D): -3.749 -0.155 -0.680 -0.644 -0.029 -0.164 RESID 4 (Q): -1.249 -0.153 -0.909 1.070 -0.404 0.103 RESID 5 (R): 4.022 0.058 -2.548 -1.172 0.757 -0.402 RESID 6 (Q): -0.027 -0.194 -0.021 0.848 1.848 -0.126 RESID 7 (R): -0.099 0.164 -1.949 -2.949 0.924 0.163 RESID 8 (S): 1.792 0.140 1.140 -2.793 1.002 -0.303 RESID 9 (L): 8.317 -0.205 -3.078 -1.405 1.117 0.385 RESID 10 (S): 0.478 0.210 1.886 -2.154 0.333 0.340 RESID 11 (T): -1.016 0.346 2.503 -0.491 -0.133 0.468 RESID 12 (S): -3.526 0.132 1.823 -0.894 1.207 -0.277 RESID 13 (G): 4.270 ----- 4.834 0.218 ----- 0.104 RESID 14 (E): -0.145 -0.203 -0.774 0.936 0.071 0.175 RESID 15 (S): -0.221 ----- ----- ----- ----- -0.259 RESID 16 (L): -0.360 -0.175 -4.619 -0.087 0.689 -0.015 RESID 17 (Y): -2.521 -0.445 -5.506 -0.384 -0.531 -1.218 RESID 18 (H): 2.446 -0.283 ----- 0.843 -0.660 -0.414 RESID 19 (V): 3.165 -0.204 -0.941 0.176 -0.458 0.418 RESID 20 (L): -2.145 -0.119 -0.809 -0.972 0.690 -0.758 RESID 21 (G): 2.887 ----- 3.784 0.585 ----- 0.539 RESID 22 (L): 5.199 -0.228 2.330 0.167 2.284 0.257 RESID 23 (D): -0.020 -0.603 -1.063 -1.308 0.238 -0.380 RESID 24 (K): -2.786 -0.633 -0.109 -0.707 0.974 -0.328 RESID 25 (N): 0.094 -0.303 2.048 -0.353 -0.476 -0.169 RESID 26 (A): 0.366 -0.093 -2.565 0.869 0.679 0.188 RESID 27 (T): -0.709 0.078 -0.129 0.562 0.064 0.195 RESID 28 (S): -1.877 -0.104 -0.629 -0.880 -0.428 0.308 RESID 29 (D): -0.825 -0.027 -4.096 0.378 0.179 -0.429 RESID 30 (D): 1.466 -0.144 -6.248 0.254 -0.108 -0.013 RESID 31 (I): 0.784 -0.132 -3.194 -0.176 0.436 -0.121 RESID 32 (K): -0.744 -0.318 -6.380 1.929 0.435 -0.119 RESID 33 (K): -1.161 -0.095 -6.984 0.374 0.452 0.534 RESID 34 (S): -0.445 0.040 -0.722 -0.423 -0.017 -0.130 RESID 35 (Y): -3.981 -0.263 -0.626 0.471 0.420 0.600 RESID 36 (R): -1.256 -0.046 -5.529 1.057 0.583 0.009 RESID 37 (K): -2.076 -0.025 -7.189 0.001 0.535 -0.841 RESID 38 (L): 2.204 -0.318 -4.766 0.862 0.138 0.622 RESID 39 (A): -0.401 -0.092 -6.206 0.046 -1.310 0.668 RESID 40 (L): 0.553 0.033 -6.023 0.725 1.913 -0.567 RESID 41 (K): -3.427 0.054 -3.921 -0.233 0.609 -0.587 RESID 42 (Y): -0.778 -0.059 4.246 0.690 -0.115 -0.271 RESID 43 (H): -1.651 -0.541 ----- 0.849 -0.128 -0.440 RESID 44 (P): ----- -0.097 -5.446 -0.159 -0.003 ----- RESID 45 (D): 4.942 -0.072 -3.017 1.296 -0.522 2.433 RESID 46 (K): -1.537 0.047 -0.107 -1.427 1.204 -0.562 RESID 47 (N): -1.903 0.114 -3.188 0.166 2.141 -0.008 RESID 48 (P): ----- -0.289 -1.482 2.003 -1.126 ----- RESID 49 (D): 0.351 -0.112 1.273 -0.716 -0.698 0.373 RESID 50 (N): -3.808 0.482 3.850 -2.132 0.965 -0.971 RESID 51 (P): ----- -0.195 -3.975 1.305 0.170 ----- RESID 52 (E): -2.581 0.085 -4.595 -1.160 -0.158 -0.744 RESID 53 (A): 1.063 -0.352 -5.790 0.110 -0.444 -0.295 RESID 54 (A): -1.879 0.009 -8.206 0.411 -0.562 -0.494 RESID 55 (D): 0.858 0.093 -5.754 -0.533 -0.359 -0.615 RESID 56 (K): 0.794 -0.034 -5.517 -0.209 -0.745 -0.038 RESID 57 (F): -0.362 -0.126 -2.927 1.783 0.509 0.205 RESID 58 (K): -0.556 0.301 -5.598 -0.175 -0.104 -0.547 RESID 59 (E): 1.142 -0.047 -7.156 0.421 0.597 -0.277 RESID 60 (I): -2.588 -0.010 -3.884 -0.828 0.577 -0.285 RESID 61 (N): 2.867 -0.110 -3.140 0.828 -0.045 -0.492 RESID 62 (N): 0.723 -0.201 -0.992 0.259 -0.008 0.035 RESID 63 (A): -3.148 -0.043 -5.128 0.411 0.307 -0.548 RESID 64 (H): -3.176 -0.539 ----- 1.032 0.299 -0.364 RESID 65 (A): 1.068 -0.342 -6.666 0.855 -1.247 0.362 RESID 66 (I): -2.437 -0.115 -2.115 -0.299 1.283 -0.571 RESID 67 (L): -3.677 -0.195 -4.779 0.089 1.558 0.128 RESID 68 (T): -8.350 -0.158 4.768 -1.232 -0.077 -0.267 RESID 69 (D): 3.019 0.064 0.894 -0.480 -0.141 -0.556 RESID 70 (A): -1.738 -0.172 -7.120 0.925 -0.349 -0.042 RESID 71 (T): -2.010 -0.084 -1.624 -0.148 -0.641 -0.143 RESID 72 (K): 1.503 -0.287 -5.254 0.845 0.700 -0.767 RESID 73 (R): 1.607 -0.490 -3.394 1.825 ----- 1.245 RESID 74 (N): -3.424 -0.051 -3.408 -0.075 0.293 -0.237 RESID 75 (I): 0.535 -0.266 -2.581 1.618 1.810 -0.627 RESID 76 (Y): -0.737 -0.007 -3.842 -0.527 0.572 1.076 RESID 77 (D): 2.017 0.143 -3.656 1.109 -1.155 1.090 RESID 78 (K): -1.410 0.075 -3.233 -0.017 0.998 -0.606 RESID 79 (Y): 0.871 0.007 -2.277 -2.449 ----- 0.294 RESID 80 (G): 2.969 ----- 1.467 -1.429 ----- -0.398 RESID 81 (S): 0.101 ----- -1.964 0.456 ----- 0.753 RESID 82 (L): 2.720 -0.387 -5.213 0.949 -0.282 0.885 RESID 83 (G): -1.975 ----- 0.779 -0.075 ----- -1.187 RESID 84 (L): -2.789 -0.146 -4.883 0.074 ----- -0.072 RESID 85 (Y): 3.549 0.029 ----- -0.041 0.508 0.257 RESID 86 (V): 0.512 0.080 -3.043 2.156 0.803 0.213 RESID 87 (A): -0.716 -0.417 -6.861 -0.542 0.048 0.578 RESID 88 (E): 0.062 -0.202 -4.880 0.063 -0.071 0.157 RESID 89 (Q): -1.007 -0.389 -3.002 -0.721 -0.473 -0.129 RESID 90 (F): -1.946 0.237 -0.181 -1.841 -0.064 -0.201 RESID 91 (G): 4.388 ----- 2.513 0.420 ----- 0.225 RESID 92 (E): -0.781 -0.035 -3.051 -0.730 -0.115 -0.007 RESID 93 (E): 1.187 0.043 -2.919 -0.206 -0.020 0.552 RESID 94 (N): -2.381 0.204 -1.389 -2.590 1.019 0.369 RESID 95 (V): 1.042 0.168 -1.120 -1.250 0.764 -1.255 RESID 96 (N): -0.802 -0.092 -1.429 0.095 -0.189 0.398 RESID 97 (T): -2.973 -0.141 2.056 -1.550 0.119 -0.794 RESID 98 (Y): 0.469 0.019 ----- -0.970 -0.006 -0.279 RESID 99 (F): ----- 0.130 1.539 -0.667 0.512 ----- DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 93 Average Difference: 0.210 +/- 2.475 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 101 Average Difference: 0.083 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 3.846 ppm Count: 92 Average Difference: 2.300 +/- 3.099 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 97 Average Difference: 0.066 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 88 Average Difference: -0.230 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 93 Average Difference: 0.054 +/- 0.568 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.298 -0.007 RESID 2 (A): C 175.019 175.019 177.208 -2.189 RESID 2 (A): CA 52.571 52.571 51.819 0.752 RESID 2 (A): CB 19.119 19.119 19.374 -0.255 RESID 3 (D): N 120.192 120.192 122.624 -2.432 RESID 3 (D): HA 4.485 4.485 4.493 -0.008 RESID 3 (D): C 175.549 175.549 175.948 -0.399 RESID 3 (D): CA 54.252 54.252 54.695 -0.443 RESID 3 (D): CB 41.232 41.232 41.526 -0.294 RESID 3 (D): H 8.336 8.336 8.369 -0.033 RESID 4 (Q): N 121.286 121.286 123.129 -1.843 RESID 4 (Q): HA 4.202 4.202 4.383 -0.181 RESID 4 (Q): C 175.579 175.579 176.004 -0.425 RESID 4 (Q): CA 56.326 56.326 55.581 0.745 RESID 4 (Q): CB 29.117 29.117 29.877 -0.760 RESID 4 (Q): H 8.404 8.404 8.415 -0.011 RESID 5 (R): N 121.138 121.138 119.038 2.100 RESID 5 (R): HA 4.164 4.164 4.085 0.079 RESID 5 (R): C 175.327 175.327 176.874 -1.547 RESID 5 (R): CA 56.776 56.776 57.996 -1.220 RESID 5 (R): CB 30.511 30.511 30.589 -0.078 RESID 5 (R): H 8.281 8.281 8.532 -0.251 RESID 6 (Q): N 120.348 120.348 116.525 3.823 RESID 6 (Q): HA 4.189 4.189 4.468 -0.279 RESID 6 (Q): C 175.838 175.838 175.955 -0.117 RESID 6 (Q): CA 56.208 56.208 55.018 1.190 RESID 6 (Q): CB 29.131 29.131 30.862 -1.731 RESID 6 (Q): H 8.253 8.253 8.067 0.186 RESID 7 (R): N 121.761 121.761 123.097 -1.336 RESID 7 (R): HA 4.241 4.241 4.089 0.152 RESID 7 (R): C 175.708 175.708 177.856 -2.148 RESID 7 (R): CA 56.336 56.336 58.843 -2.507 RESID 7 (R): CB 30.771 30.771 29.917 0.854 RESID 7 (R): H 8.211 8.211 8.842 -0.631 RESID 8 (S): N 116.450 116.450 113.600 2.850 RESID 8 (S): HA 4.384 4.384 4.594 -0.210 RESID 8 (S): C 177.569 177.569 175.519 2.050 RESID 8 (S): CA 58.298 58.298 60.584 -2.286 RESID 8 (S): CB 63.786 63.786 62.561 1.225 RESID 8 (S): H 8.220 8.220 8.382 -0.162 RESID 9 (L): N 123.709 123.709 115.428 8.281 RESID 9 (L): HA 4.354 4.354 4.337 0.017 RESID 9 (L): C 174.915 174.915 177.386 -2.471 RESID 9 (L): CA 54.976 54.976 55.988 -1.012 RESID 9 (L): CB 42.678 42.678 40.983 1.695 RESID 9 (L): H 8.091 8.091 7.838 0.253 RESID 10 (S): N 115.478 115.478 114.341 1.137 RESID 10 (S): HA 4.561 4.561 4.466 0.095 RESID 10 (S): C 177.096 177.096 174.770 2.326 RESID 10 (S): CA 58.016 58.016 60.014 -1.998 RESID 10 (S): CB 64.062 64.062 64.801 -0.739 RESID 10 (S): H 8.187 8.187 7.571 0.616 RESID 11 (T): N 114.393 114.393 114.390 0.003 RESID 11 (T): HA 4.516 4.516 4.563 -0.047 RESID 11 (T): C 177.232 177.232 174.476 2.756 RESID 11 (T): CA 61.740 61.740 60.675 1.065 RESID 11 (T): CB 69.478 69.478 70.896 -1.418 RESID 11 (T): H 8.180 8.180 8.146 0.034 RESID 12 (S): N 117.125 117.125 121.147 -4.022 RESID 12 (S): HA 4.391 4.391 4.579 -0.188 RESID 12 (S): C 176.856 176.856 175.760 1.096 RESID 12 (S): CA 58.537 58.537 59.797 -1.260 RESID 12 (S): CB 63.915 63.915 63.531 0.384 RESID 12 (S): H 8.171 8.171 8.926 -0.755 RESID 13 (G): N 111.544 111.544 107.420 4.124 RESID 13 (G): C 178.243 178.243 173.529 4.714 RESID 13 (G): CA 45.480 45.480 45.133 0.346 RESID 13 (G): H 8.381 8.381 8.432 -0.051 RESID 14 (E): N 119.223 119.223 120.929 -1.706 RESID 14 (E): HA 4.440 4.440 4.742 -0.302 RESID 14 (E): C 174.876 174.876 175.271 -0.395 RESID 14 (E): CA 56.424 56.424 55.695 0.729 RESID 14 (E): CB 30.978 30.978 30.770 0.208 RESID 14 (E): H 8.149 8.149 7.926 0.223 RESID 15 (S): N 117.752 117.752 118.346 -0.594 RESID 15 (S): H 8.437 8.437 8.739 -0.302 RESID 16 (L): N 121.072 121.072 122.867 -1.795 RESID 16 (L): HA 3.861 3.861 4.044 -0.183 RESID 16 (L): C 174.423 174.423 178.957 -4.534 RESID 16 (L): CA 57.425 57.425 58.045 -0.620 RESID 16 (L): CB 41.676 41.676 41.197 0.479 RESID 16 (L): H 8.233 8.233 8.409 -0.176 RESID 17 (Y): N 111.961 111.961 114.480 -2.519 RESID 17 (Y): HA 3.662 3.662 4.103 -0.441 RESID 17 (Y): C 173.256 173.256 178.246 -4.990 RESID 17 (Y): CA 61.866 61.866 62.237 -0.371 RESID 17 (Y): CB 37.407 37.407 37.751 -0.344 RESID 17 (Y): H 6.929 6.929 8.078 -1.149 RESID 18 (H): N 119.254 119.254 118.648 0.606 RESID 18 (H): HA 4.439 4.439 4.393 0.046 RESID 18 (H): CA 58.914 58.914 59.277 -0.363 RESID 18 (H): CB 29.615 29.615 30.569 -0.954 RESID 18 (H): H 7.672 7.672 7.669 0.003 RESID 19 (V): N 120.746 120.746 118.148 2.598 RESID 19 (V): HA 3.705 3.705 3.862 -0.157 RESID 19 (V): C 175.643 175.643 176.764 -1.121 RESID 19 (V): CA 65.533 65.533 65.197 0.336 RESID 19 (V): CB 31.465 31.465 31.524 -0.059 RESID 19 (V): H 7.883 7.883 7.826 0.057 RESID 20 (L): N 114.576 114.576 116.102 -1.526 RESID 20 (L): HA 4.361 4.361 4.420 -0.059 RESID 20 (L): C 175.746 175.746 176.656 -0.910 RESID 20 (L): CA 53.281 53.281 54.208 -0.927 RESID 20 (L): CB 42.900 42.900 41.926 0.974 RESID 20 (L): H 6.626 6.626 7.297 -0.671 RESID 21 (G): N 109.239 109.239 106.531 2.708 RESID 21 (G): C 177.637 177.637 174.752 2.885 RESID 21 (G): CA 46.283 46.283 45.816 0.467 RESID 21 (G): H 7.991 7.991 7.524 0.467 RESID 22 (L): N 119.495 119.495 116.729 2.766 RESID 22 (L): HA 4.767 4.767 4.992 -0.225 RESID 22 (L): C 177.306 177.306 175.023 2.283 RESID 22 (L): CA 52.882 52.882 53.230 -0.348 RESID 22 (L): CB 45.907 45.907 43.301 2.606 RESID 22 (L): H 7.765 7.765 7.494 0.271 RESID 23 (D): N 118.518 118.518 116.956 1.562 RESID 23 (D): HA 4.589 4.589 4.823 -0.234 RESID 23 (D): C 176.597 176.597 177.279 -0.682 RESID 23 (D): CA 52.031 52.031 52.491 -0.460 RESID 23 (D): CB 43.481 43.481 42.464 1.017 RESID 23 (D): H 7.977 7.977 8.280 -0.303 RESID 24 (K): N 115.499 115.499 116.128 -0.629 RESID 24 (K): HA 2.152 2.152 3.490 -1.338 RESID 24 (K): C 176.231 176.231 175.828 0.403 RESID 24 (K): CA 57.067 57.067 57.291 -0.224 RESID 24 (K): CB 32.362 32.362 30.850 1.512 RESID 24 (K): H 7.811 7.811 8.410 -0.599 RESID 25 (N): N 115.622 115.622 117.176 -1.554 RESID 25 (N): HA 4.525 4.525 4.826 -0.301 RESID 25 (N): C 176.698 176.698 175.031 1.667 RESID 25 (N): CA 52.873 52.873 52.786 0.087 RESID 25 (N): CB 38.074 38.074 40.068 -1.994 RESID 25 (N): H 7.817 7.817 8.123 -0.306 RESID 26 (A): N 122.970 122.970 124.037 -1.067 RESID 26 (A): HA 4.359 4.359 4.444 -0.085 RESID 26 (A): C 173.847 173.847 176.466 -2.619 RESID 26 (A): CA 52.917 52.917 52.596 0.321 RESID 26 (A): CB 20.967 20.967 19.903 1.064 RESID 26 (A): H 7.646 7.646 7.487 0.159 RESID 27 (T): N 113.252 113.252 113.637 -0.385 RESID 27 (T): HA 4.657 4.657 4.621 0.036 RESID 27 (T): C 175.986 175.986 176.210 -0.224 RESID 27 (T): CA 60.427 60.427 59.879 0.548 RESID 27 (T): CB 71.702 71.702 71.531 0.171 RESID 27 (T): H 9.089 9.089 8.284 0.805 RESID 28 (S): N 115.961 115.961 117.816 -1.855 RESID 28 (S): HA 3.930 3.930 4.011 -0.081 RESID 28 (S): C 175.440 175.440 176.098 -0.658 RESID 28 (S): CA 62.515 62.515 62.195 0.320 RESID 28 (S): CB 62.713 62.713 62.957 -0.244 RESID 28 (S): H 9.095 9.095 8.792 0.303 RESID 29 (D): N 119.797 119.797 121.322 -1.525 RESID 29 (D): HA 4.403 4.403 4.395 0.008 RESID 29 (D): C 173.862 173.862 177.945 -4.083 RESID 29 (D): CA 57.783 57.783 57.304 0.479 RESID 29 (D): CB 41.051 41.051 40.835 0.216 RESID 29 (D): H 8.122 8.122 8.428 -0.306 RESID 30 (D): N 120.847 120.847 119.571 1.276 RESID 30 (D): HA 4.347 4.347 4.502 -0.155 RESID 30 (D): C 172.627 172.627 179.010 -6.383 RESID 30 (D): CA 57.689 57.689 57.262 0.427 RESID 30 (D): CB 40.982 40.982 40.953 0.029 RESID 30 (D): H 7.851 7.851 7.741 0.110 RESID 31 (I): N 121.776 121.776 120.988 0.788 RESID 31 (I): HA 3.516 3.516 3.678 -0.162 RESID 31 (I): C 174.709 174.709 178.107 -3.398 RESID 31 (I): CA 65.486 65.486 65.293 0.193 RESID 31 (I): CB 38.241 38.241 37.824 0.417 RESID 31 (I): H 8.122 8.122 8.315 -0.193 RESID 32 (K): N 119.510 119.510 120.193 -0.683 RESID 32 (K): HA 4.077 4.077 4.346 -0.269 RESID 32 (K): C 172.959 172.959 179.282 -6.323 RESID 32 (K): CA 60.835 60.835 58.316 2.519 RESID 32 (K): CB 32.504 32.504 31.950 0.554 RESID 32 (K): H 8.172 8.172 8.118 0.054 RESID 33 (K): N 119.042 119.042 120.613 -1.571 RESID 33 (K): HA 3.968 3.968 4.035 -0.067 RESID 33 (K): C 172.323 172.323 179.309 -6.986 RESID 33 (K): CA 60.006 60.006 59.762 0.244 RESID 33 (K): CB 32.713 32.713 32.237 0.476 RESID 33 (K): H 8.342 8.342 7.949 0.393 RESID 34 (S): N 115.060 115.060 115.376 -0.316 RESID 34 (S): HA 4.260 4.260 4.201 0.059 RESID 34 (S): C 175.503 175.503 176.192 -0.689 RESID 34 (S): CA 61.734 61.734 62.239 -0.504 RESID 34 (S): CB 63.088 63.088 63.131 -0.043 RESID 34 (S): H 8.161 8.161 8.481 -0.320 RESID 35 (Y): N 119.241 119.241 123.223 -3.982 RESID 35 (Y): HA 3.874 3.874 4.155 -0.281 RESID 35 (Y): C 176.352 176.352 177.015 -0.663 RESID 35 (Y): CA 61.869 61.869 61.578 0.291 RESID 35 (Y): CB 38.790 38.790 38.522 0.268 RESID 35 (Y): H 8.499 8.499 7.702 0.797 RESID 36 (R): N 116.674 116.674 117.966 -1.292 RESID 36 (R): HA 3.453 3.453 3.595 -0.142 RESID 36 (R): C 173.135 173.135 178.701 -5.566 RESID 36 (R): CA 59.610 59.610 58.657 0.953 RESID 36 (R): CB 29.879 29.879 29.260 0.619 RESID 36 (R): H 7.967 7.967 8.162 -0.195 RESID 37 (K): N 116.974 116.974 118.875 -1.901 RESID 37 (K): HA 3.970 3.970 4.001 -0.031 RESID 37 (K): C 172.489 172.489 179.664 -7.175 RESID 37 (K): CA 59.377 59.377 59.337 0.040 RESID 37 (K): CB 32.757 32.757 32.237 0.520 RESID 37 (K): H 7.275 7.275 8.186 -0.911 RESID 38 (L): N 120.978 120.978 118.721 2.257 RESID 38 (L): HA 4.023 4.023 4.331 -0.308 RESID 38 (L): C 173.557 173.557 178.310 -4.753 RESID 38 (L): CA 57.404 57.404 56.558 0.846 RESID 38 (L): CB 42.368 42.368 42.263 0.105 RESID 38 (L): H 8.268 8.268 7.627 0.641 RESID 39 (A): N 122.700 122.700 123.012 -0.312 RESID 39 (A): HA 3.885 3.885 3.819 0.066 RESID 39 (A): C 172.721 172.721 178.884 -6.163 RESID 39 (A): CA 55.440 55.440 55.287 0.153 RESID 39 (A): CB 16.950 16.950 18.167 -1.217 RESID 39 (A): H 9.043 9.043 8.389 0.654 RESID 40 (L): N 114.462 114.462 113.813 0.649 RESID 40 (L): HA 4.032 4.032 3.975 0.057 RESID 40 (L): C 173.110 173.110 179.140 -6.030 RESID 40 (L): CA 57.309 57.309 56.574 0.735 RESID 40 (L): CB 42.034 42.034 40.128 1.906 RESID 40 (L): H 6.862 6.862 7.433 -0.571 RESID 41 (K): N 118.126 118.126 121.893 -3.767 RESID 41 (K): HA 3.842 3.842 3.840 0.002 RESID 41 (K): C 173.695 173.695 177.521 -3.826 RESID 41 (K): CA 58.742 58.742 58.965 -0.223 RESID 41 (K): CB 32.987 32.987 32.470 0.517 RESID 41 (K): H 7.135 7.135 7.680 -0.545 RESID 42 (Y): N 113.902 113.902 114.653 -0.751 RESID 42 (Y): HA 4.490 4.490 4.634 -0.144 RESID 42 (Y): C 178.884 178.884 174.152 4.732 RESID 42 (Y): CA 58.013 58.013 56.807 1.206 RESID 42 (Y): CB 38.510 38.510 38.050 0.460 RESID 42 (Y): H 7.756 7.756 8.053 -0.297 RESID 43 (H): N 120.909 120.909 122.138 -1.229 RESID 43 (H): HA 3.472 3.472 4.163 -0.691 RESID 43 (H): CA 56.899 56.899 55.879 1.020 RESID 43 (H): CB 31.125 31.125 31.304 -0.179 RESID 43 (H): H 7.134 7.134 7.568 -0.434 RESID 44 (P): HA 3.998 3.998 4.077 -0.079 RESID 44 (P): C 172.774 172.774 178.407 -5.633 RESID 44 (P): CA 65.605 65.605 66.044 -0.439 RESID 44 (P): CB 31.610 31.610 31.635 -0.025 RESID 45 (D): N 121.379 121.379 115.583 5.796 RESID 45 (D): HA 4.357 4.357 4.438 -0.081 RESID 45 (D): C 173.968 173.968 177.155 -3.187 RESID 45 (D): CA 56.771 56.771 55.461 1.310 RESID 45 (D): CB 40.123 40.123 40.603 -0.480 RESID 45 (D): H 10.727 10.727 8.520 2.207 RESID 46 (K): N 115.902 115.902 117.581 -1.679 RESID 46 (K): HA 4.358 4.358 4.192 0.166 RESID 46 (K): C 176.450 176.450 176.562 -0.112 RESID 46 (K): CA 54.774 54.774 56.275 -1.501 RESID 46 (K): CB 33.189 33.189 32.273 0.916 RESID 46 (K): H 7.475 7.475 8.115 -0.640 RESID 47 (N): N 117.709 117.709 119.553 -1.844 RESID 47 (N): HA 5.150 5.150 5.092 0.058 RESID 47 (N): C 170.657 170.657 173.357 -2.700 RESID 47 (N): CA 51.540 51.540 51.453 0.087 RESID 47 (N): CB 41.556 41.556 39.364 2.192 RESID 47 (N): H 7.410 7.410 7.459 -0.049 RESID 48 (P): HA 4.366 4.366 4.683 -0.317 RESID 48 (P): C 174.739 174.739 176.256 -1.517 RESID 48 (P): CA 64.112 64.112 62.068 2.044 RESID 48 (P): CB 31.524 31.524 32.684 -1.161 RESID 49 (D): N 117.619 117.619 117.420 0.199 RESID 49 (D): HA 4.377 4.377 4.484 -0.107 RESID 49 (D): C 177.335 177.335 176.191 1.144 RESID 49 (D): CA 54.585 54.585 55.309 -0.724 RESID 49 (D): CB 40.254 40.254 40.990 -0.737 RESID 49 (D): H 8.679 8.679 8.292 0.387 RESID 50 (N): N 114.537 114.537 118.223 -3.686 RESID 50 (N): HA 5.200 5.200 4.746 0.454 RESID 50 (N): C 178.245 178.245 174.365 3.880 RESID 50 (N): CA 50.135 50.135 52.081 -1.946 RESID 50 (N): CB 39.576 39.576 38.661 0.915 RESID 50 (N): H 7.341 7.341 8.296 -0.955 RESID 51 (P): HA 4.364 4.364 4.551 -0.187 RESID 51 (P): C 173.714 173.714 177.678 -3.964 RESID 51 (P): CA 64.618 64.618 63.324 1.294 RESID 51 (P): CB 32.101 32.101 31.936 0.165 RESID 52 (E): N 118.597 118.597 121.217 -2.620 RESID 52 (E): HA 4.188 4.188 4.113 0.075 RESID 52 (E): C 173.216 173.216 177.742 -4.526 RESID 52 (E): CA 58.950 58.950 60.012 -1.062 RESID 52 (E): CB 29.199 29.199 29.358 -0.159 RESID 52 (E): H 8.048 8.048 8.776 -0.728 RESID 53 (A): N 122.149 122.149 121.131 1.018 RESID 53 (A): HA 3.974 3.974 4.330 -0.356 RESID 53 (A): C 173.485 173.485 179.354 -5.869 RESID 53 (A): CA 55.071 55.071 55.002 0.069 RESID 53 (A): CB 17.777 17.777 18.192 -0.415 RESID 53 (A): H 7.606 7.606 7.843 -0.237 RESID 54 (A): N 119.475 119.475 120.956 -1.481 RESID 54 (A): HA 4.227 4.227 4.171 0.056 RESID 54 (A): C 171.125 171.125 179.165 -8.040 RESID 54 (A): CA 55.171 55.171 54.692 0.479 RESID 54 (A): CB 17.847 17.847 18.432 -0.585 RESID 54 (A): H 7.680 7.680 8.088 -0.408 RESID 55 (D): N 120.134 120.134 119.527 0.607 RESID 55 (D): HA 4.421 4.421 4.329 0.092 RESID 55 (D): C 173.088 173.088 178.620 -5.532 RESID 55 (D): CA 57.406 57.406 57.770 -0.364 RESID 55 (D): CB 40.329 40.329 40.873 -0.545 RESID 55 (D): H 7.983 7.983 8.205 -0.222 RESID 56 (K): N 120.915 120.915 119.596 1.319 RESID 56 (K): HA 3.910 3.910 3.899 0.011 RESID 56 (K): C 173.210 173.210 178.803 -5.593 RESID 56 (K): CA 58.481 58.481 58.852 -0.371 RESID 56 (K): CB 30.908 30.908 31.631 -0.723 RESID 56 (K): H 7.758 7.758 8.022 -0.264 RESID 57 (F): N 120.024 120.024 119.906 0.118 RESID 57 (F): HA 4.005 4.005 4.138 -0.133 RESID 57 (F): C 174.430 174.430 177.300 -2.870 RESID 57 (F): CA 61.540 61.540 59.540 2.000 RESID 57 (F): CB 39.088 39.088 38.540 0.548 RESID 57 (F): H 8.861 8.861 8.392 0.469 RESID 58 (K): N 119.306 119.306 120.093 -0.787 RESID 58 (K): HA 3.953 3.953 3.626 0.327 RESID 58 (K): C 172.875 172.875 178.416 -5.541 RESID 58 (K): CA 59.861 59.861 60.057 -0.196 RESID 58 (K): CB 32.309 32.309 32.394 -0.085 RESID 58 (K): H 7.846 7.846 8.261 -0.415 RESID 59 (E): N 119.732 119.732 118.493 1.239 RESID 59 (E): HA 4.049 4.049 4.099 -0.050 RESID 59 (E): C 171.935 171.935 179.117 -7.182 RESID 59 (E): CA 59.473 59.473 59.068 0.405 RESID 59 (E): CB 29.827 29.827 29.230 0.597 RESID 59 (E): H 7.732 7.732 8.258 -0.526 RESID 60 (I): N 119.074 119.074 121.624 -2.550 RESID 60 (I): HA 3.688 3.688 3.696 -0.008 RESID 60 (I): C 174.424 174.424 178.360 -3.936 RESID 60 (I): CA 65.274 65.274 66.075 -0.801 RESID 60 (I): CB 38.447 38.447 37.842 0.605 RESID 60 (I): H 8.429 8.429 8.645 -0.216 RESID 61 (N): N 120.038 120.038 117.301 2.737 RESID 61 (N): HA 4.301 4.301 4.428 -0.127 RESID 61 (N): C 174.271 174.271 177.439 -3.168 RESID 61 (N): CA 56.556 56.556 55.893 0.663 RESID 61 (N): CB 38.283 38.283 38.328 -0.045 RESID 61 (N): H 8.025 8.025 8.546 -0.521 RESID 62 (N): N 119.502 119.502 118.925 0.577 RESID 62 (N): HA 4.310 4.310 4.423 -0.113 RESID 62 (N): C 176.042 176.042 177.021 -0.979 RESID 62 (N): CA 56.548 56.548 56.463 0.085 RESID 62 (N): CB 38.721 38.721 38.580 0.141 RESID 62 (N): H 8.042 8.042 8.117 -0.075 RESID 63 (A): N 119.769 119.769 122.183 -2.414 RESID 63 (A): HA 3.686 3.686 3.855 -0.169 RESID 63 (A): C 173.564 173.564 179.300 -5.736 RESID 63 (A): CA 55.540 55.540 54.825 0.715 RESID 63 (A): CB 18.506 18.506 18.029 0.477 RESID 63 (A): H 7.944 7.944 8.441 -0.497 RESID 64 (H): N 115.292 115.292 119.021 -3.729 RESID 64 (H): HA 3.527 3.527 4.122 -0.595 RESID 64 (H): CA 60.384 60.384 59.492 0.892 RESID 64 (H): CB 29.935 29.935 29.533 0.402 RESID 64 (H): H 8.055 8.055 8.441 -0.386 RESID 65 (A): N 122.093 122.093 120.400 1.693 RESID 65 (A): HA 3.506 3.506 3.943 -0.437 RESID 65 (A): C 172.454 172.454 178.933 -6.479 RESID 65 (A): CA 54.991 54.991 54.241 0.750 RESID 65 (A): CB 18.138 18.138 19.367 -1.229 RESID 65 (A): H 7.944 7.944 7.693 0.251 RESID 66 (I): N 115.954 115.954 118.762 -2.808 RESID 66 (I): HA 3.458 3.458 3.609 -0.151 RESID 66 (I): C 175.394 175.394 178.266 -2.872 RESID 66 (I): CA 63.608 63.608 63.415 0.193 RESID 66 (I): CB 37.989 37.989 36.562 1.427 RESID 66 (I): H 7.358 7.358 7.892 -0.534 RESID 67 (L): N 111.268 111.268 118.124 -6.856 RESID 67 (L): HA 3.675 3.675 3.906 -0.231 RESID 67 (L): C 174.490 174.490 179.015 -4.525 RESID 67 (L): CA 56.567 56.567 57.255 -0.688 RESID 67 (L): CB 42.054 42.054 39.676 2.378 RESID 67 (L): H 7.743 7.743 7.575 0.168 RESID 68 (T): N 103.399 103.399 108.716 -5.317 RESID 68 (T): HA 4.023 4.023 4.115 -0.092 RESID 68 (T): C 178.796 178.796 173.529 5.267 RESID 68 (T): CA 61.672 61.672 62.567 -0.895 RESID 68 (T): CB 69.052 69.052 68.416 0.636 RESID 68 (T): H 7.104 7.104 7.688 -0.584 RESID 69 (D): N 125.057 125.057 122.064 2.993 RESID 69 (D): HA 4.701 4.701 4.712 -0.011 RESID 69 (D): C 177.204 177.204 175.967 1.237 RESID 69 (D): CA 52.759 52.759 52.891 -0.132 RESID 69 (D): CB 42.751 42.751 42.780 -0.029 RESID 69 (D): H 7.076 7.076 7.483 -0.407 RESID 70 (A): N 128.178 128.178 129.752 -1.574 RESID 70 (A): HA 3.897 3.897 4.051 -0.154 RESID 70 (A): C 171.909 171.909 178.905 -6.996 RESID 70 (A): CA 55.826 55.826 54.990 0.836 RESID 70 (A): CB 18.474 18.474 18.720 -0.246 RESID 70 (A): H 8.761 8.761 8.870 -0.109 RESID 71 (T): N 113.629 113.629 115.181 -1.552 RESID 71 (T): HA 3.981 3.981 4.137 -0.156 RESID 71 (T): C 175.038 175.038 176.478 -1.440 RESID 71 (T): CA 66.164 66.164 66.555 -0.391 RESID 71 (T): CB 68.319 68.319 68.818 -0.499 RESID 71 (T): H 7.957 7.957 7.932 0.025 RESID 72 (K): N 122.501 122.501 121.733 0.768 RESID 72 (K): HA 3.810 3.810 4.075 -0.265 RESID 72 (K): C 173.814 173.814 179.048 -5.234 RESID 72 (K): CA 60.291 60.291 59.651 0.640 RESID 72 (K): CB 32.806 32.806 32.339 0.467 RESID 72 (K): H 8.309 8.309 9.097 -0.788 RESID 73 (R): N 120.595 120.595 117.074 3.521 RESID 73 (R): HA 3.603 3.603 4.177 -0.574 RESID 73 (R): C 174.477 174.477 178.053 -3.576 RESID 73 (R): CA 60.829 60.829 58.562 2.267 RESID 73 (R): H 9.258 9.258 8.104 1.154 RESID 74 (N): N 115.425 115.425 120.009 -4.584 RESID 74 (N): HA 4.431 4.431 4.541 -0.110 RESID 74 (N): C 174.296 174.296 177.772 -3.476 RESID 74 (N): CA 56.710 56.710 56.528 0.182 RESID 74 (N): CB 38.730 38.730 38.521 0.209 RESID 74 (N): H 7.534 7.534 7.696 -0.162 RESID 75 (I): N 119.020 119.020 118.802 0.218 RESID 75 (I): HA 3.633 3.633 3.845 -0.212 RESID 75 (I): C 174.667 174.667 177.376 -2.709 RESID 75 (I): CA 65.505 65.505 64.201 1.304 RESID 75 (I): CB 38.225 38.225 36.392 1.833 RESID 75 (I): H 7.656 7.656 8.212 -0.556 RESID 76 (Y): N 121.913 121.913 121.681 0.232 RESID 76 (Y): HA 4.015 4.015 4.052 -0.037 RESID 76 (Y): C 173.323 173.323 176.885 -3.562 RESID 76 (Y): CA 61.547 61.547 61.961 -0.413 RESID 76 (Y): CB 38.753 38.753 38.135 0.618 RESID 76 (Y): H 8.894 8.894 7.965 0.929 RESID 77 (D): N 120.151 120.151 117.970 2.181 RESID 77 (D): HA 4.337 4.337 4.264 0.073 RESID 77 (D): C 174.321 174.321 177.791 -3.470 RESID 77 (D): CA 56.919 56.919 55.677 1.242 RESID 77 (D): CB 39.985 39.985 41.279 -1.294 RESID 77 (D): H 9.151 9.151 7.791 1.360 RESID 78 (K): N 117.659 117.659 119.177 -1.518 RESID 78 (K): HA 3.927 3.927 3.890 0.037 RESID 78 (K): C 174.237 174.237 177.487 -3.250 RESID 78 (K): CA 58.413 58.413 58.489 -0.076 RESID 78 (K): CB 33.642 33.642 32.597 1.045 RESID 78 (K): H 7.378 7.378 8.088 -0.710 RESID 79 (Y): N 115.151 115.151 114.596 0.555 RESID 79 (Y): HA 4.621 4.621 4.616 0.005 RESID 79 (Y): C 175.424 175.424 177.725 -2.301 RESID 79 (Y): CA 56.573 56.573 59.089 -2.516 RESID 79 (Y): H 8.505 8.505 8.119 0.386 RESID 80 (G): N 110.813 110.813 107.648 3.165 RESID 80 (G): C 177.481 177.481 175.946 1.535 RESID 80 (G): CA 45.545 45.545 46.612 -1.067 RESID 80 (G): H 8.222 8.222 8.666 -0.445 RESID 81 (S): N 117.578 117.578 118.165 -0.587 RESID 81 (S): C 174.532 174.532 175.962 -1.430 RESID 81 (S): CA 61.579 61.579 60.610 0.969 RESID 81 (S): H 8.883 8.883 8.020 0.863 RESID 82 (L): N 123.998 123.998 121.888 2.110 RESID 82 (L): HA 4.271 4.271 4.511 -0.240 RESID 82 (L): C 173.400 173.400 178.679 -5.279 RESID 82 (L): CA 57.932 57.932 56.620 1.312 RESID 82 (L): CB 41.387 41.387 41.800 -0.413 RESID 82 (L): H 8.920 8.920 8.064 0.856 RESID 83 (G): N 105.677 105.677 107.130 -1.453 RESID 83 (G): C 177.230 177.230 175.927 1.303 RESID 83 (G): CA 47.648 47.648 47.706 -0.058 RESID 83 (G): H 7.565 7.565 8.950 -1.385 RESID 84 (L): N 119.542 119.542 122.305 -2.763 RESID 84 (L): HA 4.059 4.059 4.258 -0.199 RESID 84 (L): C 173.036 173.036 178.260 -5.224 RESID 84 (L): CA 57.433 57.433 57.020 0.413 RESID 84 (L): H 7.495 7.495 7.662 -0.167 RESID 85 (Y): N 121.424 121.424 119.388 2.036 RESID 85 (Y): HA 4.258 4.258 4.801 -0.543 RESID 85 (Y): CA 60.970 60.970 60.111 0.859 RESID 85 (Y): CB 38.308 38.308 38.518 -0.210 RESID 85 (Y): H 7.894 7.894 7.814 0.080 RESID 86 (V): N 120.088 120.088 120.515 -0.427 RESID 86 (V): HA 3.276 3.276 3.323 -0.047 RESID 86 (V): C 174.300 174.300 177.048 -2.748 RESID 86 (V): CA 66.309 66.309 64.196 2.113 RESID 86 (V): CB 31.674 31.674 31.729 -0.055 RESID 86 (V): H 8.402 8.402 8.341 0.061 RESID 87 (A): N 121.800 121.800 121.792 0.008 RESID 87 (A): HA 3.737 3.737 4.143 -0.406 RESID 87 (A): C 172.312 172.312 179.879 -7.567 RESID 87 (A): CA 54.443 54.443 55.389 -0.946 RESID 87 (A): CB 18.401 18.401 18.089 0.312 RESID 87 (A): H 8.317 8.317 8.045 0.272 RESID 88 (E): N 118.012 118.012 117.844 0.168 RESID 88 (E): HA 3.875 3.875 4.025 -0.150 RESID 88 (E): C 174.071 174.071 178.412 -4.341 RESID 88 (E): CA 58.766 58.766 59.070 -0.304 RESID 88 (E): CB 29.549 29.549 29.349 0.199 RESID 88 (E): H 7.777 7.777 8.094 -0.317 RESID 89 (Q): N 116.164 116.164 116.969 -0.805 RESID 89 (Q): HA 3.711 3.711 4.167 -0.456 RESID 89 (Q): C 174.572 174.572 177.340 -2.768 RESID 89 (Q): CA 57.045 57.045 57.402 -0.357 RESID 89 (Q): CB 28.664 28.664 28.891 -0.227 RESID 89 (Q): H 7.704 7.704 7.728 -0.024 RESID 90 (F): N 114.734 114.734 116.866 -2.132 RESID 90 (F): HA 4.710 4.710 4.513 0.197 RESID 90 (F): C 175.715 175.715 176.436 -0.721 RESID 90 (F): CA 57.405 57.405 59.504 -2.099 RESID 90 (F): CB 40.203 40.203 39.987 0.216 RESID 90 (F): H 8.241 8.241 8.658 -0.417 RESID 91 (G): N 111.234 111.234 105.977 5.257 RESID 91 (G): C 176.788 176.788 174.541 2.247 RESID 91 (G): CA 45.170 45.170 44.903 0.267 RESID 91 (G): H 7.668 7.668 8.182 -0.514 RESID 92 (E): N 123.392 123.392 117.269 6.123 RESID 92 (E): HA 3.842 3.842 3.674 0.168 RESID 92 (E): C 174.798 174.798 176.964 -2.166 RESID 92 (E): CA 59.258 59.258 59.695 -0.437 RESID 92 (E): CB 29.618 29.618 27.829 1.789 RESID 92 (E): H 8.793 8.793 8.138 0.655 RESID 93 (E): N 118.621 118.621 118.809 -0.188 RESID 93 (E): HA 4.185 4.185 4.057 0.128 RESID 93 (E): C 175.143 175.143 178.898 -3.755 RESID 93 (E): CA 57.885 57.885 58.782 -0.897 RESID 93 (E): CB 29.067 29.067 29.436 -0.369 RESID 93 (E): H 9.356 9.356 8.623 0.733 RESID 94 (N): N 116.563 116.563 119.228 -2.665 RESID 94 (N): HA 4.911 4.911 4.633 0.278 RESID 94 (N): C 176.192 176.192 177.532 -1.340 RESID 94 (N): CA 53.311 53.311 55.503 -2.192 RESID 94 (N): CB 39.744 39.744 37.807 1.937 RESID 94 (N): H 7.881 7.881 8.679 -0.798 RESID 95 (V): N 119.858 119.858 118.383 1.475 RESID 95 (V): HA 3.740 3.740 3.759 -0.019 RESID 95 (V): C 175.715 175.715 177.453 -1.738 RESID 95 (V): CA 65.498 65.498 65.746 -0.248 RESID 95 (V): CB 31.966 31.966 30.810 1.156 RESID 95 (V): H 7.405 7.405 8.144 -0.739 RESID 96 (N): N 116.409 116.409 118.287 -1.878 RESID 96 (N): HA 4.458 4.458 4.636 -0.178 RESID 96 (N): C 175.322 175.322 176.922 -1.600 RESID 96 (N): CA 55.718 55.718 55.730 -0.012 RESID 96 (N): CB 38.216 38.216 38.443 -0.227 RESID 96 (N): H 8.356 8.356 7.804 0.552 RESID 97 (T): N 111.266 111.266 113.644 -2.378 RESID 97 (T): HA 3.993 3.993 4.100 -0.107 RESID 97 (T): C 177.418 177.418 175.953 1.465 RESID 97 (T): CA 63.604 63.604 65.205 -1.601 RESID 97 (T): CB 69.162 69.162 68.873 0.289 RESID 97 (T): H 7.575 7.575 8.253 -0.678 RESID 98 (Y): N 119.963 119.963 118.246 1.717 RESID 98 (Y): HA 4.322 4.322 4.317 0.005 RESID 98 (Y): CA 59.198 59.198 59.556 -0.358 RESID 98 (Y): CB 39.244 39.244 39.064 0.180 RESID 98 (Y): H 7.480 7.480 7.837 -0.357 RESID 99 (F): HA 4.560 4.560 4.457 0.103 RESID 99 (F): C 177.317 177.317 175.667 1.650 RESID 99 (F): CA 57.993 57.993 57.351 0.642 RESID 99 (F): CB 40.642 40.642 40.375 0.267 N HA C CA CB H RESID 3 (D): -2.432 -0.008 -0.399 -0.443 -0.294 -0.033 RESID 4 (Q): -1.843 -0.181 -0.425 0.745 -0.760 -0.011 RESID 5 (R): 2.100 0.079 -1.547 -1.220 -0.078 -0.251 RESID 6 (Q): 3.823 -0.279 -0.117 1.190 -1.731 0.186 RESID 7 (R): -1.336 0.152 -2.148 -2.507 0.854 -0.631 RESID 8 (S): 2.850 -0.210 2.050 -2.286 1.225 -0.162 RESID 9 (L): 8.281 0.017 -2.471 -1.012 1.695 0.253 RESID 10 (S): 1.137 0.095 2.326 -1.998 -0.739 0.616 RESID 11 (T): 0.003 -0.047 2.756 1.065 -1.418 0.034 RESID 12 (S): -4.022 -0.188 1.096 -1.260 0.384 -0.755 RESID 13 (G): 4.124 ----- 4.714 0.346 ----- -0.051 RESID 14 (E): -1.706 -0.302 -0.395 0.729 0.208 0.223 RESID 15 (S): -0.594 ----- ----- ----- ----- -0.302 RESID 16 (L): -1.795 -0.183 -4.534 -0.620 0.479 -0.176 RESID 17 (Y): -2.519 -0.441 -4.990 -0.371 -0.344 -1.149 RESID 18 (H): 0.606 0.046 ----- -0.363 -0.954 0.003 RESID 19 (V): 2.598 -0.157 -1.121 0.336 -0.059 0.057 RESID 20 (L): -1.526 -0.059 -0.910 -0.927 0.974 -0.671 RESID 21 (G): 2.708 ----- 2.885 0.467 ----- 0.467 RESID 22 (L): 2.766 -0.225 2.283 -0.348 2.606 0.271 RESID 23 (D): 1.562 -0.234 -0.682 -0.460 1.017 -0.303 RESID 24 (K): -0.629 -1.338 0.403 -0.224 1.512 -0.599 RESID 25 (N): -1.554 -0.301 1.667 0.087 -1.994 -0.306 RESID 26 (A): -1.067 -0.085 -2.619 0.321 1.064 0.159 RESID 27 (T): -0.385 0.036 -0.224 0.548 0.171 0.805 RESID 28 (S): -1.855 -0.081 -0.658 0.320 -0.244 0.303 RESID 29 (D): -1.525 0.008 -4.083 0.479 0.216 -0.306 RESID 30 (D): 1.276 -0.155 -6.383 0.427 0.029 0.110 RESID 31 (I): 0.788 -0.162 -3.398 0.193 0.417 -0.193 RESID 32 (K): -0.683 -0.269 -6.323 2.519 0.554 0.054 RESID 33 (K): -1.571 -0.067 -6.986 0.244 0.476 0.393 RESID 34 (S): -0.316 0.059 -0.689 -0.504 -0.043 -0.320 RESID 35 (Y): -3.982 -0.281 -0.663 0.291 0.268 0.797 RESID 36 (R): -1.292 -0.142 -5.566 0.953 0.619 -0.195 RESID 37 (K): -1.901 -0.031 -7.175 0.040 0.520 -0.911 RESID 38 (L): 2.257 -0.308 -4.753 0.846 0.105 0.641 RESID 39 (A): -0.312 0.066 -6.163 0.153 -1.217 0.654 RESID 40 (L): 0.649 0.057 -6.030 0.735 1.906 -0.571 RESID 41 (K): -3.767 0.002 -3.826 -0.223 0.517 -0.545 RESID 42 (Y): -0.751 -0.144 4.732 1.206 0.460 -0.297 RESID 43 (H): -1.229 -0.691 ----- 1.020 -0.179 -0.434 RESID 44 (P): ----- -0.079 -5.633 -0.439 -0.025 ----- RESID 45 (D): 5.796 -0.081 -3.187 1.310 -0.480 2.207 RESID 46 (K): -1.679 0.166 -0.112 -1.501 0.916 -0.640 RESID 47 (N): -1.844 0.058 -2.700 0.087 2.192 -0.049 RESID 48 (P): ----- -0.317 -1.517 2.044 -1.161 ----- RESID 49 (D): 0.199 -0.107 1.144 -0.724 -0.737 0.387 RESID 50 (N): -3.686 0.454 3.880 -1.946 0.915 -0.955 RESID 51 (P): ----- -0.187 -3.964 1.294 0.165 ----- RESID 52 (E): -2.620 0.075 -4.526 -1.062 -0.159 -0.728 RESID 53 (A): 1.018 -0.356 -5.869 0.069 -0.415 -0.237 RESID 54 (A): -1.481 0.056 -8.040 0.479 -0.585 -0.408 RESID 55 (D): 0.607 0.092 -5.532 -0.364 -0.545 -0.222 RESID 56 (K): 1.319 0.011 -5.593 -0.371 -0.723 -0.264 RESID 57 (F): 0.118 -0.133 -2.870 2.000 0.548 0.469 RESID 58 (K): -0.787 0.327 -5.541 -0.196 -0.085 -0.415 RESID 59 (E): 1.239 -0.050 -7.182 0.405 0.597 -0.526 RESID 60 (I): -2.550 -0.008 -3.936 -0.801 0.605 -0.216 RESID 61 (N): 2.737 -0.127 -3.168 0.663 -0.045 -0.521 RESID 62 (N): 0.577 -0.113 -0.979 0.085 0.141 -0.075 RESID 63 (A): -2.414 -0.169 -5.736 0.715 0.477 -0.497 RESID 64 (H): -3.729 -0.595 ----- 0.892 0.402 -0.386 RESID 65 (A): 1.693 -0.437 -6.479 0.750 -1.229 0.251 RESID 66 (I): -2.808 -0.151 -2.872 0.193 1.427 -0.534 RESID 67 (L): -6.856 -0.231 -4.525 -0.688 2.378 0.168 RESID 68 (T): -5.317 -0.092 5.267 -0.895 0.636 -0.584 RESID 69 (D): 2.993 -0.011 1.237 -0.132 -0.029 -0.407 RESID 70 (A): -1.574 -0.154 -6.996 0.836 -0.246 -0.109 RESID 71 (T): -1.552 -0.156 -1.440 -0.391 -0.499 0.025 RESID 72 (K): 0.768 -0.265 -5.234 0.640 0.467 -0.788 RESID 73 (R): 3.521 -0.574 -3.576 2.267 ----- 1.154 RESID 74 (N): -4.584 -0.110 -3.476 0.182 0.209 -0.162 RESID 75 (I): 0.218 -0.212 -2.709 1.304 1.833 -0.556 RESID 76 (Y): 0.232 -0.037 -3.562 -0.413 0.618 0.929 RESID 77 (D): 2.181 0.073 -3.470 1.242 -1.294 1.360 RESID 78 (K): -1.518 0.037 -3.250 -0.076 1.045 -0.710 RESID 79 (Y): 0.555 0.005 -2.301 -2.516 ----- 0.386 RESID 80 (G): 3.165 ----- 1.535 -1.067 ----- -0.445 RESID 81 (S): -0.587 ----- -1.430 0.969 ----- 0.863 RESID 82 (L): 2.110 -0.240 -5.279 1.312 -0.413 0.856 RESID 83 (G): -1.453 ----- 1.303 -0.058 ----- -1.385 RESID 84 (L): -2.763 -0.199 -5.224 0.413 ----- -0.167 RESID 85 (Y): 2.036 -0.543 ----- 0.859 -0.210 0.080 RESID 86 (V): -0.427 -0.047 -2.748 2.113 -0.055 0.061 RESID 87 (A): 0.008 -0.406 -7.567 -0.946 0.312 0.272 RESID 88 (E): 0.168 -0.150 -4.341 -0.304 0.199 -0.317 RESID 89 (Q): -0.805 -0.456 -2.768 -0.357 -0.227 -0.024 RESID 90 (F): -2.132 0.197 -0.721 -2.099 0.216 -0.417 RESID 91 (G): 5.257 ----- 2.247 0.267 ----- -0.514 RESID 92 (E): 6.123 0.168 -2.166 -0.437 1.789 0.655 RESID 93 (E): -0.188 0.128 -3.755 -0.897 -0.369 0.733 RESID 94 (N): -2.665 0.278 -1.340 -2.192 1.937 -0.798 RESID 95 (V): 1.475 -0.019 -1.738 -0.248 1.156 -0.739 RESID 96 (N): -1.878 -0.178 -1.600 -0.012 -0.227 0.552 RESID 97 (T): -2.378 -0.107 1.465 -1.601 0.289 -0.678 RESID 98 (Y): 1.717 0.005 ----- -0.358 0.180 -0.357 RESID 99 (F): ----- 0.103 1.650 0.642 0.267 ----- DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 93 Average Difference: 0.167 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 101 Average Difference: 0.094 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 3.847 ppm Count: 92 Average Difference: 2.277 +/- 3.117 ppm DATA CS_STAT_INFO CA RMS: 1.031 ppm Count: 97 Average Difference: -0.023 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 88 Average Difference: -0.229 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 93 Average Difference: 0.081 +/- 0.576 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.345 -0.054 RESID 2 (A): C 175.019 175.019 176.647 -1.628 RESID 2 (A): CA 52.571 52.571 51.855 0.716 RESID 2 (A): CB 19.119 19.119 18.266 0.853 RESID 3 (D): N 120.192 120.192 124.927 -4.735 RESID 3 (D): HA 4.485 4.485 4.783 -0.298 RESID 3 (D): C 175.549 175.549 175.674 -0.125 RESID 3 (D): CA 54.252 54.252 53.838 0.414 RESID 3 (D): CB 41.232 41.232 41.969 -0.737 RESID 3 (D): H 8.336 8.336 8.074 0.262 RESID 4 (Q): N 121.286 121.286 122.658 -1.372 RESID 4 (Q): HA 4.202 4.202 4.309 -0.106 RESID 4 (Q): C 175.579 175.579 177.197 -1.618 RESID 4 (Q): CA 56.326 56.326 55.529 0.797 RESID 4 (Q): CB 29.117 29.117 29.444 -0.327 RESID 4 (Q): H 8.404 8.404 8.436 -0.032 RESID 5 (R): N 121.138 121.138 119.406 1.732 RESID 5 (R): HA 4.164 4.164 4.108 0.056 RESID 5 (R): C 175.327 175.327 178.053 -2.726 RESID 5 (R): CA 56.776 56.776 58.505 -1.729 RESID 5 (R): CB 30.511 30.511 29.599 0.912 RESID 5 (R): H 8.281 8.281 8.852 -0.571 RESID 6 (Q): N 120.348 120.348 116.530 3.818 RESID 6 (Q): HA 4.189 4.189 4.300 -0.111 RESID 6 (Q): C 175.838 175.838 177.477 -1.639 RESID 6 (Q): CA 56.208 56.208 56.564 -0.356 RESID 6 (Q): CB 29.131 29.131 27.641 1.490 RESID 6 (Q): H 8.253 8.253 8.621 -0.368 RESID 7 (R): N 121.761 121.761 119.357 2.404 RESID 7 (R): HA 4.241 4.241 4.408 -0.167 RESID 7 (R): C 175.708 175.708 177.261 -1.553 RESID 7 (R): CA 56.336 56.336 57.782 -1.446 RESID 7 (R): CB 30.771 30.771 30.890 -0.118 RESID 7 (R): H 8.211 8.211 7.396 0.815 RESID 8 (S): N 116.450 116.450 114.710 1.740 RESID 8 (S): HA 4.384 4.384 4.629 -0.245 RESID 8 (S): C 177.569 177.569 176.015 1.554 RESID 8 (S): CA 58.298 58.298 60.034 -1.736 RESID 8 (S): CB 63.786 63.786 64.117 -0.331 RESID 8 (S): H 8.220 8.220 7.690 0.530 RESID 9 (L): N 123.709 123.709 119.600 4.109 RESID 9 (L): HA 4.354 4.354 4.308 0.046 RESID 9 (L): C 174.915 174.915 178.357 -3.442 RESID 9 (L): CA 54.976 54.976 57.376 -2.400 RESID 9 (L): CB 42.678 42.678 41.650 1.028 RESID 9 (L): H 8.091 8.091 7.573 0.518 RESID 10 (S): N 115.478 115.478 114.781 0.697 RESID 10 (S): HA 4.561 4.561 4.436 0.125 RESID 10 (S): C 177.096 177.096 174.982 2.114 RESID 10 (S): CA 58.016 58.016 60.667 -2.651 RESID 10 (S): CB 64.062 64.062 64.061 0.001 RESID 10 (S): H 8.187 8.187 8.075 0.112 RESID 11 (T): N 114.393 114.393 115.462 -1.069 RESID 11 (T): HA 4.516 4.516 4.515 0.001 RESID 11 (T): C 177.232 177.232 174.609 2.623 RESID 11 (T): CA 61.740 61.740 61.893 -0.153 RESID 11 (T): CB 69.478 69.478 68.793 0.685 RESID 11 (T): H 8.180 8.180 7.880 0.300 RESID 12 (S): N 117.125 117.125 121.427 -4.302 RESID 12 (S): HA 4.391 4.391 4.489 -0.098 RESID 12 (S): C 176.856 176.856 175.695 1.161 RESID 12 (S): CA 58.537 58.537 59.081 -0.544 RESID 12 (S): CB 63.915 63.915 64.161 -0.246 RESID 12 (S): H 8.171 8.171 8.132 0.039 RESID 13 (G): N 111.544 111.544 110.399 1.145 RESID 13 (G): C 178.243 178.243 173.888 4.355 RESID 13 (G): CA 45.480 45.480 45.501 -0.021 RESID 13 (G): H 8.381 8.381 8.788 -0.407 RESID 14 (E): N 119.223 119.223 119.120 0.103 RESID 14 (E): HA 4.440 4.440 5.018 -0.578 RESID 14 (E): C 174.876 174.876 175.518 -0.642 RESID 14 (E): CA 56.424 56.424 55.593 0.831 RESID 14 (E): CB 30.978 30.978 31.966 -0.988 RESID 14 (E): H 8.149 8.149 7.515 0.634 RESID 15 (S): N 117.752 117.752 115.958 1.794 RESID 15 (S): H 8.437 8.437 8.860 -0.423 RESID 16 (L): N 121.072 121.072 123.061 -1.989 RESID 16 (L): HA 3.861 3.861 4.174 -0.313 RESID 16 (L): C 174.423 174.423 178.827 -4.404 RESID 16 (L): CA 57.425 57.425 57.405 0.020 RESID 16 (L): CB 41.676 41.676 41.223 0.453 RESID 16 (L): H 8.233 8.233 8.472 -0.239 RESID 17 (Y): N 111.961 111.961 115.877 -3.916 RESID 17 (Y): HA 3.662 3.662 4.156 -0.494 RESID 17 (Y): C 173.256 173.256 178.384 -5.128 RESID 17 (Y): CA 61.866 61.866 62.001 -0.135 RESID 17 (Y): CB 37.407 37.407 37.151 0.256 RESID 17 (Y): H 6.929 6.929 8.147 -1.218 RESID 18 (H): N 119.254 119.254 118.243 1.011 RESID 18 (H): HA 4.439 4.439 4.362 0.077 RESID 18 (H): CA 58.914 58.914 59.685 -0.771 RESID 18 (H): CB 29.615 29.615 29.896 -0.281 RESID 18 (H): H 7.672 7.672 8.515 -0.843 RESID 19 (V): N 120.746 120.746 118.075 2.671 RESID 19 (V): HA 3.705 3.705 3.760 -0.055 RESID 19 (V): C 175.643 175.643 177.465 -1.822 RESID 19 (V): CA 65.533 65.533 65.195 0.338 RESID 19 (V): CB 31.465 31.465 31.872 -0.406 RESID 19 (V): H 7.883 7.883 7.298 0.585 RESID 20 (L): N 114.576 114.576 117.252 -2.676 RESID 20 (L): HA 4.361 4.361 4.270 0.091 RESID 20 (L): C 175.746 175.746 177.096 -1.350 RESID 20 (L): CA 53.281 53.281 55.420 -2.139 RESID 20 (L): CB 42.900 42.900 42.564 0.336 RESID 20 (L): H 6.626 6.626 7.555 -0.929 RESID 21 (G): N 109.239 109.239 106.267 2.972 RESID 21 (G): C 177.637 177.637 174.594 3.043 RESID 21 (G): CA 46.283 46.283 45.612 0.671 RESID 21 (G): H 7.991 7.991 7.852 0.139 RESID 22 (L): N 119.495 119.495 116.552 2.943 RESID 22 (L): HA 4.767 4.767 4.949 -0.182 RESID 22 (L): C 177.306 177.306 174.989 2.317 RESID 22 (L): CA 52.882 52.882 53.557 -0.675 RESID 22 (L): CB 45.907 45.907 42.849 3.058 RESID 22 (L): H 7.765 7.765 7.485 0.280 RESID 23 (D): N 118.518 118.518 117.990 0.528 RESID 23 (D): HA 4.589 4.589 4.774 -0.185 RESID 23 (D): C 176.597 176.597 177.261 -0.664 RESID 23 (D): CA 52.031 52.031 53.521 -1.490 RESID 23 (D): CB 43.481 43.481 42.827 0.654 RESID 23 (D): H 7.977 7.977 8.422 -0.445 RESID 24 (K): N 115.499 115.499 118.868 -3.369 RESID 24 (K): HA 2.152 2.152 3.392 -1.240 RESID 24 (K): C 176.231 176.231 175.727 0.504 RESID 24 (K): CA 57.067 57.067 57.031 0.036 RESID 24 (K): CB 32.362 32.362 31.756 0.606 RESID 24 (K): H 7.811 7.811 8.530 -0.719 RESID 25 (N): N 115.622 115.622 115.753 -0.131 RESID 25 (N): HA 4.525 4.525 4.764 -0.239 RESID 25 (N): C 176.698 176.698 175.148 1.550 RESID 25 (N): CA 52.873 52.873 52.725 0.148 RESID 25 (N): CB 38.074 38.074 39.065 -0.991 RESID 25 (N): H 7.817 7.817 7.955 -0.138 RESID 26 (A): N 122.970 122.970 124.222 -1.252 RESID 26 (A): HA 4.359 4.359 4.305 0.054 RESID 26 (A): C 173.847 173.847 176.330 -2.483 RESID 26 (A): CA 52.917 52.917 52.430 0.487 RESID 26 (A): CB 20.967 20.967 19.573 1.394 RESID 26 (A): H 7.646 7.646 7.453 0.193 RESID 27 (T): N 113.252 113.252 113.472 -0.220 RESID 27 (T): HA 4.657 4.657 4.547 0.110 RESID 27 (T): C 175.986 175.986 176.011 -0.025 RESID 27 (T): CA 60.427 60.427 59.825 0.602 RESID 27 (T): CB 71.702 71.702 71.460 0.242 RESID 27 (T): H 9.089 9.089 8.155 0.934 RESID 28 (S): N 115.961 115.961 117.342 -1.381 RESID 28 (S): HA 3.930 3.930 4.050 -0.120 RESID 28 (S): C 175.440 175.440 175.874 -0.434 RESID 28 (S): CA 62.515 62.515 63.169 -0.653 RESID 28 (S): CB 62.713 62.713 63.059 -0.346 RESID 28 (S): H 9.095 9.095 8.789 0.306 RESID 29 (D): N 119.797 119.797 120.761 -0.964 RESID 29 (D): HA 4.403 4.403 4.438 -0.035 RESID 29 (D): C 173.862 173.862 178.293 -4.431 RESID 29 (D): CA 57.783 57.783 57.540 0.243 RESID 29 (D): CB 41.051 41.051 40.288 0.763 RESID 29 (D): H 8.122 8.122 8.494 -0.372 RESID 30 (D): N 120.847 120.847 120.450 0.397 RESID 30 (D): HA 4.347 4.347 4.510 -0.163 RESID 30 (D): C 172.627 172.627 178.956 -6.329 RESID 30 (D): CA 57.689 57.689 57.249 0.440 RESID 30 (D): CB 40.982 40.982 40.961 0.021 RESID 30 (D): H 7.851 7.851 7.687 0.164 RESID 31 (I): N 121.776 121.776 120.833 0.943 RESID 31 (I): HA 3.516 3.516 3.708 -0.192 RESID 31 (I): C 174.709 174.709 178.110 -3.401 RESID 31 (I): CA 65.486 65.486 65.377 0.109 RESID 31 (I): CB 38.241 38.241 37.856 0.385 RESID 31 (I): H 8.122 8.122 8.395 -0.273 RESID 32 (K): N 119.510 119.510 120.376 -0.866 RESID 32 (K): HA 4.077 4.077 4.449 -0.372 RESID 32 (K): C 172.959 172.959 179.234 -6.275 RESID 32 (K): CA 60.835 60.835 58.521 2.314 RESID 32 (K): CB 32.504 32.504 32.086 0.418 RESID 32 (K): H 8.172 8.172 7.927 0.245 RESID 33 (K): N 119.042 119.042 120.723 -1.681 RESID 33 (K): HA 3.968 3.968 4.022 -0.054 RESID 33 (K): C 172.323 172.323 179.277 -6.954 RESID 33 (K): CA 60.006 60.006 59.819 0.187 RESID 33 (K): CB 32.713 32.713 32.230 0.484 RESID 33 (K): H 8.342 8.342 8.216 0.126 RESID 34 (S): N 115.060 115.060 115.242 -0.182 RESID 34 (S): HA 4.260 4.260 4.214 0.046 RESID 34 (S): C 175.503 175.503 176.263 -0.760 RESID 34 (S): CA 61.734 61.734 62.196 -0.462 RESID 34 (S): CB 63.088 63.088 63.046 0.042 RESID 34 (S): H 8.161 8.161 8.406 -0.245 RESID 35 (Y): N 119.241 119.241 123.092 -3.851 RESID 35 (Y): HA 3.874 3.874 4.143 -0.269 RESID 35 (Y): C 176.352 176.352 177.081 -0.729 RESID 35 (Y): CA 61.869 61.869 61.615 0.254 RESID 35 (Y): CB 38.790 38.790 38.500 0.290 RESID 35 (Y): H 8.499 8.499 7.712 0.787 RESID 36 (R): N 116.674 116.674 118.023 -1.349 RESID 36 (R): HA 3.453 3.453 3.561 -0.108 RESID 36 (R): C 173.135 173.135 178.669 -5.534 RESID 36 (R): CA 59.610 59.610 58.675 0.935 RESID 36 (R): CB 29.879 29.879 29.386 0.493 RESID 36 (R): H 7.967 7.967 8.227 -0.260 RESID 37 (K): N 116.974 116.974 119.084 -2.110 RESID 37 (K): HA 3.970 3.970 3.989 -0.019 RESID 37 (K): C 172.489 172.489 179.648 -7.159 RESID 37 (K): CA 59.377 59.377 59.386 -0.009 RESID 37 (K): CB 32.757 32.757 32.227 0.530 RESID 37 (K): H 7.275 7.275 8.295 -1.020 RESID 38 (L): N 120.978 120.978 118.799 2.179 RESID 38 (L): HA 4.023 4.023 4.280 -0.257 RESID 38 (L): C 173.557 173.557 178.290 -4.733 RESID 38 (L): CA 57.404 57.404 56.572 0.832 RESID 38 (L): CB 42.368 42.368 42.183 0.185 RESID 38 (L): H 8.268 8.268 7.673 0.595 RESID 39 (A): N 122.700 122.700 123.034 -0.334 RESID 39 (A): HA 3.885 3.885 3.834 0.051 RESID 39 (A): C 172.721 172.721 178.862 -6.141 RESID 39 (A): CA 55.440 55.440 55.287 0.153 RESID 39 (A): CB 16.950 16.950 18.143 -1.193 RESID 39 (A): H 9.043 9.043 8.337 0.706 RESID 40 (L): N 114.462 114.462 113.956 0.506 RESID 40 (L): HA 4.032 4.032 3.978 0.054 RESID 40 (L): C 173.110 173.110 179.116 -6.006 RESID 40 (L): CA 57.309 57.309 56.519 0.790 RESID 40 (L): CB 42.034 42.034 40.103 1.931 RESID 40 (L): H 6.862 6.862 7.442 -0.580 RESID 41 (K): N 118.126 118.126 121.685 -3.559 RESID 41 (K): HA 3.842 3.842 3.753 0.089 RESID 41 (K): C 173.695 173.695 177.613 -3.918 RESID 41 (K): CA 58.742 58.742 59.025 -0.283 RESID 41 (K): CB 32.987 32.987 32.325 0.662 RESID 41 (K): H 7.135 7.135 7.674 -0.539 RESID 42 (Y): N 113.902 113.902 114.957 -1.055 RESID 42 (Y): HA 4.490 4.490 4.529 -0.039 RESID 42 (Y): C 178.884 178.884 174.646 4.238 RESID 42 (Y): CA 58.013 58.013 57.381 0.632 RESID 42 (Y): CB 38.510 38.510 38.405 0.105 RESID 42 (Y): H 7.756 7.756 7.950 -0.194 RESID 43 (H): N 120.909 120.909 122.520 -1.611 RESID 43 (H): HA 3.472 3.472 4.122 -0.650 RESID 43 (H): CA 56.899 56.899 55.846 1.053 RESID 43 (H): CB 31.125 31.125 31.312 -0.187 RESID 43 (H): H 7.134 7.134 7.657 -0.523 RESID 44 (P): HA 3.998 3.998 4.082 -0.084 RESID 44 (P): C 172.774 172.774 178.298 -5.524 RESID 44 (P): CA 65.605 65.605 65.948 -0.343 RESID 44 (P): CB 31.610 31.610 31.664 -0.054 RESID 45 (D): N 121.379 121.379 115.847 5.532 RESID 45 (D): HA 4.357 4.357 4.418 -0.061 RESID 45 (D): C 173.968 173.968 177.017 -3.049 RESID 45 (D): CA 56.771 56.771 55.439 1.332 RESID 45 (D): CB 40.123 40.123 40.550 -0.427 RESID 45 (D): H 10.727 10.727 8.472 2.255 RESID 46 (K): N 115.902 115.902 117.187 -1.285 RESID 46 (K): HA 4.358 4.358 4.318 0.040 RESID 46 (K): C 176.450 176.450 176.650 -0.200 RESID 46 (K): CA 54.774 54.774 56.222 -1.448 RESID 46 (K): CB 33.189 33.189 32.239 0.950 RESID 46 (K): H 7.475 7.475 8.066 -0.591 RESID 47 (N): N 117.709 117.709 119.842 -2.133 RESID 47 (N): HA 5.150 5.150 5.089 0.061 RESID 47 (N): C 170.657 170.657 173.707 -3.050 RESID 47 (N): CA 51.540 51.540 51.329 0.211 RESID 47 (N): CB 41.556 41.556 39.242 2.314 RESID 47 (N): H 7.410 7.410 7.445 -0.035 RESID 48 (P): HA 4.366 4.366 4.520 -0.154 RESID 48 (P): C 174.739 174.739 176.329 -1.590 RESID 48 (P): CA 64.112 64.112 62.520 1.592 RESID 48 (P): CB 31.524 31.524 32.556 -1.032 RESID 49 (D): N 117.619 117.619 117.192 0.427 RESID 49 (D): HA 4.377 4.377 4.496 -0.119 RESID 49 (D): C 177.335 177.335 176.132 1.203 RESID 49 (D): CA 54.585 54.585 55.154 -0.570 RESID 49 (D): CB 40.254 40.254 40.922 -0.668 RESID 49 (D): H 8.679 8.679 8.311 0.368 RESID 50 (N): N 114.537 114.537 118.328 -3.791 RESID 50 (N): HA 5.200 5.200 4.706 0.494 RESID 50 (N): C 178.245 178.245 174.443 3.802 RESID 50 (N): CA 50.135 50.135 51.950 -1.815 RESID 50 (N): CB 39.576 39.576 38.400 1.176 RESID 50 (N): H 7.341 7.341 8.261 -0.920 RESID 51 (P): HA 4.364 4.364 4.522 -0.158 RESID 51 (P): C 173.714 173.714 177.796 -4.082 RESID 51 (P): CA 64.618 64.618 63.297 1.321 RESID 51 (P): CB 32.101 32.101 32.079 0.022 RESID 52 (E): N 118.597 118.597 121.374 -2.777 RESID 52 (E): HA 4.188 4.188 4.055 0.133 RESID 52 (E): C 173.216 173.216 178.046 -4.830 RESID 52 (E): CA 58.950 58.950 60.202 -1.252 RESID 52 (E): CB 29.199 29.199 29.387 -0.188 RESID 52 (E): H 8.048 8.048 8.743 -0.695 RESID 53 (A): N 122.149 122.149 121.062 1.087 RESID 53 (A): HA 3.974 3.974 4.121 -0.147 RESID 53 (A): C 173.485 173.485 179.323 -5.838 RESID 53 (A): CA 55.071 55.071 54.813 0.258 RESID 53 (A): CB 17.777 17.777 18.224 -0.447 RESID 53 (A): H 7.606 7.606 8.058 -0.452 RESID 54 (A): N 119.475 119.475 121.556 -2.081 RESID 54 (A): HA 4.227 4.227 4.128 0.099 RESID 54 (A): C 171.125 171.125 179.319 -8.194 RESID 54 (A): CA 55.171 55.171 54.783 0.388 RESID 54 (A): CB 17.847 17.847 18.334 -0.487 RESID 54 (A): H 7.680 7.680 8.168 -0.488 RESID 55 (D): N 120.134 120.134 119.175 0.959 RESID 55 (D): HA 4.421 4.421 4.321 0.100 RESID 55 (D): C 173.088 173.088 178.646 -5.558 RESID 55 (D): CA 57.406 57.406 57.830 -0.424 RESID 55 (D): CB 40.329 40.329 40.805 -0.476 RESID 55 (D): H 7.983 7.983 8.457 -0.474 RESID 56 (K): N 120.915 120.915 120.920 -0.005 RESID 56 (K): HA 3.910 3.910 3.984 -0.074 RESID 56 (K): C 173.210 173.210 178.356 -5.146 RESID 56 (K): CA 58.481 58.481 58.479 0.002 RESID 56 (K): CB 30.908 30.908 31.530 -0.622 RESID 56 (K): H 7.758 7.758 7.820 -0.062 RESID 57 (F): N 120.024 120.024 120.374 -0.350 RESID 57 (F): HA 4.005 4.005 4.118 -0.113 RESID 57 (F): C 174.430 174.430 177.398 -2.968 RESID 57 (F): CA 61.540 61.540 59.566 1.974 RESID 57 (F): CB 39.088 39.088 38.619 0.469 RESID 57 (F): H 8.861 8.861 8.663 0.198 RESID 58 (K): N 119.306 119.306 119.852 -0.546 RESID 58 (K): HA 3.953 3.953 3.690 0.263 RESID 58 (K): C 172.875 172.875 178.420 -5.545 RESID 58 (K): CA 59.861 59.861 60.127 -0.266 RESID 58 (K): CB 32.309 32.309 32.426 -0.117 RESID 58 (K): H 7.846 7.846 8.278 -0.432 RESID 59 (E): N 119.732 119.732 118.299 1.433 RESID 59 (E): HA 4.049 4.049 4.091 -0.042 RESID 59 (E): C 171.935 171.935 179.237 -7.302 RESID 59 (E): CA 59.473 59.473 59.146 0.327 RESID 59 (E): CB 29.827 29.827 29.260 0.567 RESID 59 (E): H 7.732 7.732 7.895 -0.163 RESID 60 (I): N 119.074 119.074 121.545 -2.471 RESID 60 (I): HA 3.688 3.688 3.712 -0.024 RESID 60 (I): C 174.424 174.424 178.259 -3.835 RESID 60 (I): CA 65.274 65.274 66.086 -0.812 RESID 60 (I): CB 38.447 38.447 37.856 0.591 RESID 60 (I): H 8.429 8.429 8.729 -0.300 RESID 61 (N): N 120.038 120.038 117.485 2.553 RESID 61 (N): HA 4.301 4.301 4.541 -0.240 RESID 61 (N): C 174.271 174.271 177.610 -3.339 RESID 61 (N): CA 56.556 56.556 55.905 0.651 RESID 61 (N): CB 38.283 38.283 38.348 -0.065 RESID 61 (N): H 8.025 8.025 8.509 -0.484 RESID 62 (N): N 119.502 119.502 119.131 0.371 RESID 62 (N): HA 4.310 4.310 4.412 -0.102 RESID 62 (N): C 176.042 176.042 177.030 -0.988 RESID 62 (N): CA 56.548 56.548 56.705 -0.157 RESID 62 (N): CB 38.721 38.721 38.609 0.112 RESID 62 (N): H 8.042 8.042 8.228 -0.186 RESID 63 (A): N 119.769 119.769 122.376 -2.607 RESID 63 (A): HA 3.686 3.686 3.897 -0.211 RESID 63 (A): C 173.564 173.564 179.219 -5.655 RESID 63 (A): CA 55.540 55.540 54.870 0.670 RESID 63 (A): CB 18.506 18.506 17.905 0.601 RESID 63 (A): H 7.944 7.944 8.429 -0.485 RESID 64 (H): N 115.292 115.292 118.790 -3.498 RESID 64 (H): HA 3.527 3.527 4.159 -0.632 RESID 64 (H): CA 60.384 60.384 59.557 0.827 RESID 64 (H): CB 29.935 29.935 29.797 0.139 RESID 64 (H): H 8.055 8.055 8.377 -0.322 RESID 65 (A): N 122.093 122.093 121.189 0.904 RESID 65 (A): HA 3.506 3.506 3.976 -0.470 RESID 65 (A): C 172.454 172.454 180.035 -7.581 RESID 65 (A): CA 54.991 54.991 53.876 1.115 RESID 65 (A): CB 18.138 18.138 19.008 -0.870 RESID 65 (A): H 7.944 7.944 7.628 0.316 RESID 66 (I): N 115.954 115.954 119.728 -3.774 RESID 66 (I): HA 3.458 3.458 3.661 -0.203 RESID 66 (I): C 175.394 175.394 178.462 -3.068 RESID 66 (I): CA 63.608 63.608 63.480 0.128 RESID 66 (I): CB 37.989 37.989 36.248 1.741 RESID 66 (I): H 7.358 7.358 8.026 -0.668 RESID 67 (L): N 111.268 111.268 115.157 -3.889 RESID 67 (L): HA 3.675 3.675 4.050 -0.375 RESID 67 (L): C 174.490 174.490 178.620 -4.130 RESID 67 (L): CA 56.567 56.567 56.379 0.188 RESID 67 (L): CB 42.054 42.054 40.180 1.874 RESID 67 (L): H 7.743 7.743 7.667 0.076 RESID 68 (T): N 103.399 103.399 110.146 -6.747 RESID 68 (T): HA 4.023 4.023 4.273 -0.250 RESID 68 (T): C 178.796 178.796 173.533 5.263 RESID 68 (T): CA 61.672 61.672 61.323 0.349 RESID 68 (T): CB 69.052 69.052 68.867 0.185 RESID 68 (T): H 7.104 7.104 7.329 -0.225 RESID 69 (D): N 125.057 125.057 121.506 3.551 RESID 69 (D): HA 4.701 4.701 4.707 -0.006 RESID 69 (D): C 177.204 177.204 176.327 0.877 RESID 69 (D): CA 52.759 52.759 52.657 0.102 RESID 69 (D): CB 42.751 42.751 43.509 -0.758 RESID 69 (D): H 7.076 7.076 7.407 -0.331 RESID 70 (A): N 128.178 128.178 127.689 0.489 RESID 70 (A): HA 3.897 3.897 4.078 -0.181 RESID 70 (A): C 171.909 171.909 178.973 -7.064 RESID 70 (A): CA 55.826 55.826 55.063 0.763 RESID 70 (A): CB 18.474 18.474 18.872 -0.398 RESID 70 (A): H 8.761 8.761 8.659 0.102 RESID 71 (T): N 113.629 113.629 115.110 -1.481 RESID 71 (T): HA 3.981 3.981 4.087 -0.106 RESID 71 (T): C 175.038 175.038 176.728 -1.690 RESID 71 (T): CA 66.164 66.164 66.164 0.000 RESID 71 (T): CB 68.319 68.319 69.033 -0.714 RESID 71 (T): H 7.957 7.957 8.296 -0.339 RESID 72 (K): N 122.501 122.501 120.638 1.863 RESID 72 (K): HA 3.810 3.810 4.160 -0.350 RESID 72 (K): C 173.814 173.814 178.675 -4.861 RESID 72 (K): CA 60.291 60.291 58.856 1.435 RESID 72 (K): CB 32.806 32.806 32.190 0.617 RESID 72 (K): H 8.309 8.309 8.679 -0.370 RESID 73 (R): N 120.595 120.595 118.220 2.375 RESID 73 (R): HA 3.603 3.603 4.253 -0.650 RESID 73 (R): C 174.477 174.477 177.593 -3.116 RESID 73 (R): CA 60.829 60.829 57.788 3.041 RESID 73 (R): H 9.258 9.258 7.723 1.535 RESID 74 (N): N 115.425 115.425 119.245 -3.820 RESID 74 (N): HA 4.431 4.431 4.576 -0.145 RESID 74 (N): C 174.296 174.296 177.917 -3.621 RESID 74 (N): CA 56.710 56.710 56.681 0.029 RESID 74 (N): CB 38.730 38.730 38.481 0.249 RESID 74 (N): H 7.534 7.534 7.753 -0.219 RESID 75 (I): N 119.020 119.020 118.690 0.330 RESID 75 (I): HA 3.633 3.633 3.876 -0.243 RESID 75 (I): C 174.667 174.667 177.247 -2.580 RESID 75 (I): CA 65.505 65.505 63.956 1.549 RESID 75 (I): CB 38.225 38.225 36.408 1.817 RESID 75 (I): H 7.656 7.656 8.316 -0.660 RESID 76 (Y): N 121.913 121.913 121.939 -0.026 RESID 76 (Y): HA 4.015 4.015 4.081 -0.066 RESID 76 (Y): C 173.323 173.323 177.200 -3.877 RESID 76 (Y): CA 61.547 61.547 62.034 -0.487 RESID 76 (Y): CB 38.753 38.753 38.258 0.495 RESID 76 (Y): H 8.894 8.894 7.991 0.903 RESID 77 (D): N 120.151 120.151 117.061 3.090 RESID 77 (D): HA 4.337 4.337 4.261 0.076 RESID 77 (D): C 174.321 174.321 177.560 -3.239 RESID 77 (D): CA 56.919 56.919 55.799 1.120 RESID 77 (D): CB 39.985 39.985 41.120 -1.135 RESID 77 (D): H 9.151 9.151 7.898 1.253 RESID 78 (K): N 117.659 117.659 119.133 -1.474 RESID 78 (K): HA 3.927 3.927 4.204 -0.277 RESID 78 (K): C 174.237 174.237 177.185 -2.948 RESID 78 (K): CA 58.413 58.413 58.597 -0.184 RESID 78 (K): CB 33.642 33.642 33.018 0.624 RESID 78 (K): H 7.378 7.378 7.704 -0.326 RESID 79 (Y): N 115.151 115.151 116.543 -1.392 RESID 79 (Y): HA 4.621 4.621 4.581 0.040 RESID 79 (Y): C 175.424 175.424 176.707 -1.283 RESID 79 (Y): CA 56.573 56.573 59.513 -2.940 RESID 79 (Y): H 8.505 8.505 8.352 0.153 RESID 80 (G): N 110.813 110.813 107.400 3.413 RESID 80 (G): C 177.481 177.481 174.194 3.287 RESID 80 (G): CA 45.545 45.545 45.787 -0.242 RESID 80 (G): H 8.222 8.222 8.307 -0.085 RESID 81 (S): N 117.578 117.578 115.416 2.162 RESID 81 (S): C 174.532 174.532 176.103 -1.571 RESID 81 (S): CA 61.579 61.579 58.959 2.620 RESID 81 (S): H 8.883 8.883 8.572 0.311 RESID 82 (L): N 123.998 123.998 120.751 3.247 RESID 82 (L): HA 4.271 4.271 4.550 -0.279 RESID 82 (L): C 173.400 173.400 178.331 -4.931 RESID 82 (L): CA 57.932 57.932 56.957 0.975 RESID 82 (L): CB 41.387 41.387 42.079 -0.692 RESID 82 (L): H 8.920 8.920 7.994 0.926 RESID 83 (G): N 105.677 105.677 106.988 -1.311 RESID 83 (G): C 177.230 177.230 176.334 0.896 RESID 83 (G): CA 47.648 47.648 47.654 -0.006 RESID 83 (G): H 7.565 7.565 8.868 -1.303 RESID 84 (L): N 119.542 119.542 121.568 -2.026 RESID 84 (L): HA 4.059 4.059 4.224 -0.165 RESID 84 (L): C 173.036 173.036 177.887 -4.851 RESID 84 (L): CA 57.433 57.433 56.847 0.586 RESID 84 (L): H 7.495 7.495 7.664 -0.169 RESID 85 (Y): N 121.424 121.424 118.052 3.372 RESID 85 (Y): HA 4.258 4.258 4.381 -0.123 RESID 85 (Y): CA 60.970 60.970 60.451 0.519 RESID 85 (Y): CB 38.308 38.308 38.606 -0.298 RESID 85 (Y): H 7.894 7.894 7.908 -0.014 RESID 86 (V): N 120.088 120.088 120.055 0.033 RESID 86 (V): HA 3.276 3.276 3.220 0.056 RESID 86 (V): C 174.300 174.300 177.383 -3.083 RESID 86 (V): CA 66.309 66.309 63.977 2.332 RESID 86 (V): CB 31.674 31.674 31.111 0.563 RESID 86 (V): H 8.402 8.402 8.170 0.232 RESID 87 (A): N 121.800 121.800 121.858 -0.058 RESID 87 (A): HA 3.737 3.737 4.091 -0.354 RESID 87 (A): C 172.312 172.312 179.666 -7.354 RESID 87 (A): CA 54.443 54.443 55.241 -0.798 RESID 87 (A): CB 18.401 18.401 18.472 -0.071 RESID 87 (A): H 8.317 8.317 7.745 0.572 RESID 88 (E): N 118.012 118.012 116.580 1.432 RESID 88 (E): HA 3.875 3.875 4.220 -0.345 RESID 88 (E): C 174.071 174.071 178.387 -4.316 RESID 88 (E): CA 58.766 58.766 58.022 0.744 RESID 88 (E): CB 29.549 29.549 29.738 -0.189 RESID 88 (E): H 7.777 7.777 7.948 -0.171 RESID 89 (Q): N 116.164 116.164 117.123 -0.959 RESID 89 (Q): HA 3.711 3.711 4.135 -0.424 RESID 89 (Q): C 174.572 174.572 176.797 -2.225 RESID 89 (Q): CA 57.045 57.045 57.661 -0.616 RESID 89 (Q): CB 28.664 28.664 29.536 -0.872 RESID 89 (Q): H 7.704 7.704 7.662 0.042 RESID 90 (F): N 114.734 114.734 116.577 -1.843 RESID 90 (F): HA 4.710 4.710 4.609 0.101 RESID 90 (F): C 175.715 175.715 175.361 0.354 RESID 90 (F): CA 57.405 57.405 58.694 -1.289 RESID 90 (F): CB 40.203 40.203 40.840 -0.637 RESID 90 (F): H 8.241 8.241 8.162 0.079 RESID 91 (G): N 111.234 111.234 108.341 2.893 RESID 91 (G): C 176.788 176.788 174.433 2.355 RESID 91 (G): CA 45.170 45.170 44.805 0.365 RESID 91 (G): H 7.668 7.668 7.612 0.056 RESID 92 (E): N 123.392 123.392 125.102 -1.710 RESID 92 (E): HA 3.842 3.842 3.873 -0.031 RESID 92 (E): C 174.798 174.798 177.899 -3.101 RESID 92 (E): CA 59.258 59.258 60.004 -0.746 RESID 92 (E): CB 29.618 29.618 29.700 -0.082 RESID 92 (E): H 8.793 8.793 8.607 0.186 RESID 93 (E): N 118.621 118.621 116.363 2.258 RESID 93 (E): HA 4.185 4.185 4.153 0.032 RESID 93 (E): C 175.143 175.143 177.746 -2.603 RESID 93 (E): CA 57.885 57.885 58.212 -0.327 RESID 93 (E): CB 29.067 29.067 29.104 -0.037 RESID 93 (E): H 9.356 9.356 8.739 0.617 RESID 94 (N): N 116.563 116.563 118.592 -2.029 RESID 94 (N): HA 4.911 4.911 4.775 0.136 RESID 94 (N): C 176.192 176.192 177.830 -1.638 RESID 94 (N): CA 53.311 53.311 54.649 -1.338 RESID 94 (N): CB 39.744 39.744 39.277 0.467 RESID 94 (N): H 7.881 7.881 7.833 0.048 RESID 95 (V): N 119.858 119.858 117.975 1.883 RESID 95 (V): HA 3.740 3.740 3.681 0.059 RESID 95 (V): C 175.715 175.715 176.966 -1.251 RESID 95 (V): CA 65.498 65.498 66.957 -1.458 RESID 95 (V): CB 31.966 31.966 31.342 0.624 RESID 95 (V): H 7.405 7.405 8.674 -1.269 RESID 96 (N): N 116.409 116.409 117.085 -0.676 RESID 96 (N): HA 4.458 4.458 4.568 -0.110 RESID 96 (N): C 175.322 175.322 176.960 -1.638 RESID 96 (N): CA 55.718 55.718 55.836 -0.118 RESID 96 (N): CB 38.216 38.216 38.332 -0.116 RESID 96 (N): H 8.356 8.356 8.139 0.217 RESID 97 (T): N 111.266 111.266 113.881 -2.615 RESID 97 (T): HA 3.993 3.993 4.195 -0.202 RESID 97 (T): C 177.418 177.418 175.796 1.622 RESID 97 (T): CA 63.604 63.604 65.607 -2.003 RESID 97 (T): CB 69.162 69.162 69.126 0.036 RESID 97 (T): H 7.575 7.575 8.475 -0.900 RESID 98 (Y): N 119.963 119.963 120.236 -0.273 RESID 98 (Y): HA 4.322 4.322 4.314 0.008 RESID 98 (Y): CA 59.198 59.198 59.082 0.116 RESID 98 (Y): CB 39.244 39.244 39.519 -0.275 RESID 98 (Y): H 7.480 7.480 7.846 -0.366 RESID 99 (F): HA 4.560 4.560 4.397 0.163 RESID 99 (F): C 177.317 177.317 175.685 1.632 RESID 99 (F): CA 57.993 57.993 57.594 0.398 RESID 99 (F): CB 40.642 40.642 40.363 0.279 N HA C CA CB H RESID 3 (D): -4.735 -0.298 -0.125 0.414 -0.737 0.262 RESID 4 (Q): -1.372 -0.106 -1.618 0.797 -0.327 -0.032 RESID 5 (R): 1.732 0.056 -2.726 -1.729 0.912 -0.571 RESID 6 (Q): 3.818 -0.111 -1.639 -0.356 1.490 -0.368 RESID 7 (R): 2.404 -0.167 -1.553 -1.446 -0.118 0.815 RESID 8 (S): 1.740 -0.245 1.554 -1.736 -0.331 0.530 RESID 9 (L): 4.109 0.046 -3.442 -2.400 1.028 0.518 RESID 10 (S): 0.697 0.125 2.114 -2.651 0.001 0.112 RESID 11 (T): -1.069 0.001 2.623 -0.153 0.685 0.300 RESID 12 (S): -4.302 -0.098 1.161 -0.544 -0.246 0.039 RESID 13 (G): 1.145 ----- 4.355 -0.021 ----- -0.407 RESID 14 (E): 0.103 -0.578 -0.642 0.831 -0.988 0.634 RESID 15 (S): 1.794 ----- ----- ----- ----- -0.423 RESID 16 (L): -1.989 -0.313 -4.404 0.020 0.453 -0.239 RESID 17 (Y): -3.916 -0.494 -5.128 -0.135 0.256 -1.218 RESID 18 (H): 1.011 0.077 ----- -0.771 -0.281 -0.843 RESID 19 (V): 2.671 -0.055 -1.822 0.338 -0.406 0.585 RESID 20 (L): -2.676 0.091 -1.350 -2.139 0.336 -0.929 RESID 21 (G): 2.972 ----- 3.043 0.671 ----- 0.139 RESID 22 (L): 2.943 -0.182 2.317 -0.675 3.058 0.280 RESID 23 (D): 0.528 -0.185 -0.664 -1.490 0.654 -0.445 RESID 24 (K): -3.369 -1.240 0.504 0.036 0.606 -0.719 RESID 25 (N): -0.131 -0.239 1.550 0.148 -0.991 -0.138 RESID 26 (A): -1.252 0.054 -2.483 0.487 1.394 0.193 RESID 27 (T): -0.220 0.110 -0.025 0.602 0.242 0.934 RESID 28 (S): -1.381 -0.120 -0.434 -0.653 -0.346 0.306 RESID 29 (D): -0.964 -0.035 -4.431 0.243 0.763 -0.372 RESID 30 (D): 0.397 -0.163 -6.329 0.440 0.021 0.164 RESID 31 (I): 0.943 -0.192 -3.401 0.109 0.385 -0.273 RESID 32 (K): -0.866 -0.372 -6.275 2.314 0.418 0.245 RESID 33 (K): -1.681 -0.054 -6.954 0.187 0.484 0.126 RESID 34 (S): -0.182 0.046 -0.760 -0.462 0.042 -0.245 RESID 35 (Y): -3.851 -0.269 -0.729 0.254 0.290 0.787 RESID 36 (R): -1.349 -0.108 -5.534 0.935 0.493 -0.260 RESID 37 (K): -2.110 -0.019 -7.159 -0.009 0.530 -1.020 RESID 38 (L): 2.179 -0.257 -4.733 0.832 0.185 0.595 RESID 39 (A): -0.334 0.051 -6.141 0.153 -1.193 0.706 RESID 40 (L): 0.506 0.054 -6.006 0.790 1.931 -0.580 RESID 41 (K): -3.559 0.089 -3.918 -0.283 0.662 -0.539 RESID 42 (Y): -1.055 -0.039 4.238 0.632 0.105 -0.194 RESID 43 (H): -1.611 -0.650 ----- 1.053 -0.187 -0.523 RESID 44 (P): ----- -0.084 -5.524 -0.343 -0.054 ----- RESID 45 (D): 5.532 -0.061 -3.049 1.332 -0.427 2.255 RESID 46 (K): -1.285 0.040 -0.200 -1.448 0.950 -0.591 RESID 47 (N): -2.133 0.061 -3.050 0.211 2.314 -0.035 RESID 48 (P): ----- -0.154 -1.590 1.592 -1.032 ----- RESID 49 (D): 0.427 -0.119 1.203 -0.570 -0.668 0.368 RESID 50 (N): -3.791 0.494 3.802 -1.815 1.176 -0.920 RESID 51 (P): ----- -0.158 -4.082 1.321 0.022 ----- RESID 52 (E): -2.777 0.133 -4.830 -1.252 -0.188 -0.695 RESID 53 (A): 1.087 -0.147 -5.838 0.258 -0.447 -0.452 RESID 54 (A): -2.081 0.099 -8.194 0.388 -0.487 -0.488 RESID 55 (D): 0.959 0.100 -5.558 -0.424 -0.476 -0.474 RESID 56 (K): -0.005 -0.074 -5.146 0.002 -0.622 -0.062 RESID 57 (F): -0.350 -0.113 -2.968 1.974 0.469 0.198 RESID 58 (K): -0.546 0.263 -5.545 -0.266 -0.117 -0.432 RESID 59 (E): 1.433 -0.042 -7.302 0.327 0.567 -0.163 RESID 60 (I): -2.471 -0.024 -3.835 -0.812 0.591 -0.300 RESID 61 (N): 2.553 -0.240 -3.339 0.651 -0.065 -0.484 RESID 62 (N): 0.371 -0.102 -0.988 -0.157 0.112 -0.186 RESID 63 (A): -2.607 -0.211 -5.655 0.670 0.601 -0.485 RESID 64 (H): -3.498 -0.632 ----- 0.827 0.139 -0.322 RESID 65 (A): 0.904 -0.470 -7.581 1.115 -0.870 0.316 RESID 66 (I): -3.774 -0.203 -3.068 0.128 1.741 -0.668 RESID 67 (L): -3.889 -0.375 -4.130 0.188 1.874 0.076 RESID 68 (T): -6.747 -0.250 5.263 0.349 0.185 -0.225 RESID 69 (D): 3.551 -0.006 0.877 0.102 -0.758 -0.331 RESID 70 (A): 0.489 -0.181 -7.064 0.763 -0.398 0.102 RESID 71 (T): -1.481 -0.106 -1.690 0.000 -0.714 -0.339 RESID 72 (K): 1.863 -0.350 -4.861 1.435 0.617 -0.370 RESID 73 (R): 2.375 -0.650 -3.116 3.041 ----- 1.535 RESID 74 (N): -3.820 -0.145 -3.621 0.029 0.249 -0.219 RESID 75 (I): 0.330 -0.243 -2.580 1.549 1.817 -0.660 RESID 76 (Y): -0.026 -0.066 -3.877 -0.487 0.495 0.903 RESID 77 (D): 3.090 0.076 -3.239 1.120 -1.135 1.253 RESID 78 (K): -1.474 -0.277 -2.948 -0.184 0.624 -0.326 RESID 79 (Y): -1.392 0.040 -1.283 -2.940 ----- 0.153 RESID 80 (G): 3.413 ----- 3.287 -0.242 ----- -0.085 RESID 81 (S): 2.162 ----- -1.571 2.620 ----- 0.311 RESID 82 (L): 3.247 -0.279 -4.931 0.975 -0.692 0.926 RESID 83 (G): -1.311 ----- 0.896 -0.006 ----- -1.303 RESID 84 (L): -2.026 -0.165 -4.851 0.586 ----- -0.169 RESID 85 (Y): 3.372 -0.123 ----- 0.519 -0.298 -0.014 RESID 86 (V): 0.033 0.056 -3.083 2.332 0.563 0.232 RESID 87 (A): -0.058 -0.354 -7.354 -0.798 -0.071 0.572 RESID 88 (E): 1.432 -0.345 -4.316 0.744 -0.189 -0.171 RESID 89 (Q): -0.959 -0.424 -2.225 -0.616 -0.872 0.042 RESID 90 (F): -1.843 0.101 0.354 -1.289 -0.637 0.079 RESID 91 (G): 2.893 ----- 2.355 0.365 ----- 0.056 RESID 92 (E): -1.710 -0.031 -3.101 -0.746 -0.082 0.186 RESID 93 (E): 2.258 0.032 -2.603 -0.327 -0.037 0.617 RESID 94 (N): -2.029 0.136 -1.638 -1.338 0.467 0.048 RESID 95 (V): 1.883 0.059 -1.251 -1.458 0.624 -1.269 RESID 96 (N): -0.676 -0.110 -1.638 -0.118 -0.116 0.217 RESID 97 (T): -2.615 -0.202 1.622 -2.003 0.036 -0.900 RESID 98 (Y): -0.273 0.008 ----- 0.116 -0.275 -0.366 RESID 99 (F): ----- 0.163 1.632 0.398 0.279 ----- DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 93 Average Difference: 0.261 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 101 Average Difference: 0.107 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 3.853 ppm Count: 92 Average Difference: 2.300 +/- 3.108 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 97 Average Difference: -0.039 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 88 Average Difference: -0.192 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 93 Average Difference: 0.055 +/- 0.594 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.652 -0.361 RESID 2 (A): C 175.019 175.019 176.413 -1.394 RESID 2 (A): CA 52.571 52.571 51.107 1.464 RESID 2 (A): CB 19.119 19.119 19.769 -0.650 RESID 3 (D): N 120.192 120.192 121.710 -1.518 RESID 3 (D): HA 4.485 4.485 4.745 -0.260 RESID 3 (D): C 175.549 175.549 175.133 0.416 RESID 3 (D): CA 54.252 54.252 53.556 0.696 RESID 3 (D): CB 41.232 41.232 42.148 -0.916 RESID 3 (D): H 8.336 8.336 8.351 -0.015 RESID 4 (Q): N 121.286 121.286 116.813 4.473 RESID 4 (Q): HA 4.202 4.202 4.417 -0.215 RESID 4 (Q): C 175.579 175.579 175.431 0.148 RESID 4 (Q): CA 56.326 56.326 54.815 1.511 RESID 4 (Q): CB 29.117 29.117 30.403 -1.286 RESID 4 (Q): H 8.404 8.404 7.957 0.447 RESID 5 (R): N 121.138 121.138 118.731 2.407 RESID 5 (R): HA 4.164 4.164 4.070 0.094 RESID 5 (R): C 175.327 175.327 176.970 -1.643 RESID 5 (R): CA 56.776 56.776 58.227 -1.451 RESID 5 (R): CB 30.511 30.511 29.942 0.569 RESID 5 (R): H 8.281 8.281 8.759 -0.478 RESID 6 (Q): N 120.348 120.348 118.918 1.430 RESID 6 (Q): HA 4.189 4.189 4.424 -0.235 RESID 6 (Q): C 175.838 175.838 176.365 -0.527 RESID 6 (Q): CA 56.208 56.208 55.169 1.039 RESID 6 (Q): CB 29.131 29.131 27.863 1.268 RESID 6 (Q): H 8.253 8.253 8.388 -0.135 RESID 7 (R): N 121.761 121.761 121.584 0.177 RESID 7 (R): HA 4.241 4.241 4.119 0.122 RESID 7 (R): C 175.708 175.708 177.460 -1.752 RESID 7 (R): CA 56.336 56.336 58.977 -2.641 RESID 7 (R): CB 30.771 30.771 30.076 0.695 RESID 7 (R): H 8.211 8.211 7.518 0.693 RESID 8 (S): N 116.450 116.450 113.647 2.803 RESID 8 (S): HA 4.384 4.384 4.573 -0.189 RESID 8 (S): C 177.569 177.569 175.692 1.877 RESID 8 (S): CA 58.298 58.298 60.323 -2.025 RESID 8 (S): CB 63.786 63.786 62.737 1.049 RESID 8 (S): H 8.220 8.220 8.242 -0.022 RESID 9 (L): N 123.709 123.709 116.924 6.785 RESID 9 (L): HA 4.354 4.354 4.249 0.105 RESID 9 (L): C 174.915 174.915 177.760 -2.845 RESID 9 (L): CA 54.976 54.976 57.190 -2.214 RESID 9 (L): CB 42.678 42.678 41.435 1.243 RESID 9 (L): H 8.091 8.091 8.215 -0.124 RESID 10 (S): N 115.478 115.478 114.306 1.172 RESID 10 (S): HA 4.561 4.561 4.550 0.011 RESID 10 (S): C 177.096 177.096 175.151 1.945 RESID 10 (S): CA 58.016 58.016 60.057 -2.041 RESID 10 (S): CB 64.062 64.062 64.594 -0.532 RESID 10 (S): H 8.187 8.187 7.993 0.194 RESID 11 (T): N 114.393 114.393 115.313 -0.920 RESID 11 (T): HA 4.516 4.516 4.586 -0.070 RESID 11 (T): C 177.232 177.232 174.094 3.138 RESID 11 (T): CA 61.740 61.740 61.041 0.699 RESID 11 (T): CB 69.478 69.478 70.486 -1.008 RESID 11 (T): H 8.180 8.180 8.124 0.056 RESID 12 (S): N 117.125 117.125 121.964 -4.839 RESID 12 (S): HA 4.391 4.391 4.421 -0.030 RESID 12 (S): C 176.856 176.856 175.127 1.729 RESID 12 (S): CA 58.537 58.537 59.264 -0.727 RESID 12 (S): CB 63.915 63.915 63.374 0.541 RESID 12 (S): H 8.171 8.171 8.913 -0.742 RESID 13 (G): N 111.544 111.544 106.822 4.722 RESID 13 (G): C 178.243 178.243 172.857 5.386 RESID 13 (G): CA 45.480 45.480 45.333 0.147 RESID 13 (G): H 8.381 8.381 8.447 -0.066 RESID 14 (E): N 119.223 119.223 120.578 -1.355 RESID 14 (E): HA 4.440 4.440 4.835 -0.395 RESID 14 (E): C 174.876 174.876 175.913 -1.037 RESID 14 (E): CA 56.424 56.424 55.099 1.325 RESID 14 (E): CB 30.978 30.978 31.069 -0.091 RESID 14 (E): H 8.149 8.149 7.928 0.221 RESID 15 (S): N 117.752 117.752 120.004 -2.252 RESID 15 (S): H 8.437 8.437 8.999 -0.562 RESID 16 (L): N 121.072 121.072 122.291 -1.219 RESID 16 (L): HA 3.861 3.861 4.248 -0.387 RESID 16 (L): C 174.423 174.423 178.777 -4.354 RESID 16 (L): CA 57.425 57.425 57.075 0.350 RESID 16 (L): CB 41.676 41.676 41.299 0.377 RESID 16 (L): H 8.233 8.233 8.472 -0.239 RESID 17 (Y): N 111.961 111.961 116.095 -4.134 RESID 17 (Y): HA 3.662 3.662 4.164 -0.502 RESID 17 (Y): C 173.256 173.256 178.300 -5.044 RESID 17 (Y): CA 61.866 61.866 61.957 -0.091 RESID 17 (Y): CB 37.407 37.407 37.321 0.086 RESID 17 (Y): H 6.929 6.929 8.159 -1.230 RESID 18 (H): N 119.254 119.254 116.777 2.477 RESID 18 (H): HA 4.439 4.439 4.507 -0.068 RESID 18 (H): CA 58.914 58.914 58.642 0.272 RESID 18 (H): CB 29.615 29.615 29.940 -0.325 RESID 18 (H): H 7.672 7.672 8.409 -0.737 RESID 19 (V): N 120.746 120.746 117.677 3.069 RESID 19 (V): HA 3.705 3.705 3.967 -0.262 RESID 19 (V): C 175.643 175.643 176.888 -1.245 RESID 19 (V): CA 65.533 65.533 64.900 0.633 RESID 19 (V): CB 31.465 31.465 32.368 -0.903 RESID 19 (V): H 7.883 7.883 7.636 0.247 RESID 20 (L): N 114.576 114.576 117.236 -2.660 RESID 20 (L): HA 4.361 4.361 4.381 -0.020 RESID 20 (L): C 175.746 175.746 176.983 -1.237 RESID 20 (L): CA 53.281 53.281 54.651 -1.370 RESID 20 (L): CB 42.900 42.900 42.251 0.649 RESID 20 (L): H 6.626 6.626 7.410 -0.784 RESID 21 (G): N 109.239 109.239 106.888 2.351 RESID 21 (G): C 177.637 177.637 174.651 2.986 RESID 21 (G): CA 46.283 46.283 45.993 0.290 RESID 21 (G): H 7.991 7.991 7.545 0.446 RESID 22 (L): N 119.495 119.495 116.396 3.099 RESID 22 (L): HA 4.767 4.767 5.005 -0.238 RESID 22 (L): C 177.306 177.306 175.881 1.425 RESID 22 (L): CA 52.882 52.882 53.119 -0.237 RESID 22 (L): CB 45.907 45.907 43.438 2.469 RESID 22 (L): H 7.765 7.765 7.599 0.166 RESID 23 (D): N 118.518 118.518 118.746 -0.228 RESID 23 (D): HA 4.589 4.589 4.698 -0.109 RESID 23 (D): C 176.597 176.597 177.273 -0.676 RESID 23 (D): CA 52.031 52.031 53.169 -1.138 RESID 23 (D): CB 43.481 43.481 42.621 0.860 RESID 23 (D): H 7.977 7.977 8.359 -0.382 RESID 24 (K): N 115.499 115.499 119.101 -3.602 RESID 24 (K): HA 2.152 2.152 2.992 -0.840 RESID 24 (K): C 176.231 176.231 175.336 0.895 RESID 24 (K): CA 57.067 57.067 56.775 0.292 RESID 24 (K): CB 32.362 32.362 31.685 0.677 RESID 24 (K): H 7.811 7.811 8.436 -0.625 RESID 25 (N): N 115.622 115.622 115.273 0.349 RESID 25 (N): HA 4.525 4.525 4.725 -0.200 RESID 25 (N): C 176.698 176.698 174.848 1.850 RESID 25 (N): CA 52.873 52.873 52.669 0.204 RESID 25 (N): CB 38.074 38.074 39.170 -1.096 RESID 25 (N): H 7.817 7.817 7.776 0.041 RESID 26 (A): N 122.970 122.970 124.773 -1.803 RESID 26 (A): HA 4.359 4.359 4.405 -0.046 RESID 26 (A): C 173.847 173.847 176.736 -2.889 RESID 26 (A): CA 52.917 52.917 52.705 0.212 RESID 26 (A): CB 20.967 20.967 19.866 1.101 RESID 26 (A): H 7.646 7.646 7.339 0.307 RESID 27 (T): N 113.252 113.252 114.273 -1.021 RESID 27 (T): HA 4.657 4.657 4.403 0.254 RESID 27 (T): C 175.986 175.986 176.201 -0.215 RESID 27 (T): CA 60.427 60.427 61.110 -0.683 RESID 27 (T): CB 71.702 71.702 71.388 0.314 RESID 27 (T): H 9.089 9.089 8.202 0.887 RESID 28 (S): N 115.961 115.961 119.076 -3.115 RESID 28 (S): HA 3.930 3.930 4.076 -0.146 RESID 28 (S): C 175.440 175.440 175.957 -0.517 RESID 28 (S): CA 62.515 62.515 62.122 0.393 RESID 28 (S): CB 62.713 62.713 63.267 -0.554 RESID 28 (S): H 9.095 9.095 8.820 0.275 RESID 29 (D): N 119.797 119.797 119.865 -0.068 RESID 29 (D): HA 4.403 4.403 4.375 0.028 RESID 29 (D): C 173.862 173.862 178.063 -4.201 RESID 29 (D): CA 57.783 57.783 57.100 0.683 RESID 29 (D): CB 41.051 41.051 41.000 0.051 RESID 29 (D): H 8.122 8.122 7.878 0.244 RESID 30 (D): N 120.847 120.847 119.332 1.515 RESID 30 (D): HA 4.347 4.347 4.604 -0.257 RESID 30 (D): C 172.627 172.627 178.794 -6.167 RESID 30 (D): CA 57.689 57.689 56.818 0.871 RESID 30 (D): CB 40.982 40.982 41.102 -0.120 RESID 30 (D): H 7.851 7.851 7.768 0.083 RESID 31 (I): N 121.776 121.776 121.155 0.621 RESID 31 (I): HA 3.516 3.516 3.651 -0.135 RESID 31 (I): C 174.709 174.709 178.097 -3.388 RESID 31 (I): CA 65.486 65.486 65.375 0.111 RESID 31 (I): CB 38.241 38.241 37.912 0.329 RESID 31 (I): H 8.122 8.122 8.044 0.078 RESID 32 (K): N 119.510 119.510 119.786 -0.276 RESID 32 (K): HA 4.077 4.077 4.331 -0.254 RESID 32 (K): C 172.959 172.959 179.316 -6.357 RESID 32 (K): CA 60.835 60.835 58.308 2.527 RESID 32 (K): CB 32.504 32.504 31.948 0.556 RESID 32 (K): H 8.172 8.172 8.164 0.008 RESID 33 (K): N 119.042 119.042 120.588 -1.546 RESID 33 (K): HA 3.968 3.968 4.044 -0.076 RESID 33 (K): C 172.323 172.323 179.218 -6.895 RESID 33 (K): CA 60.006 60.006 59.686 0.320 RESID 33 (K): CB 32.713 32.713 32.307 0.406 RESID 33 (K): H 8.342 8.342 7.907 0.435 RESID 34 (S): N 115.060 115.060 115.375 -0.315 RESID 34 (S): HA 4.260 4.260 4.152 0.108 RESID 34 (S): C 175.503 175.503 176.302 -0.799 RESID 34 (S): CA 61.734 61.734 62.032 -0.298 RESID 34 (S): CB 63.088 63.088 63.105 -0.016 RESID 34 (S): H 8.161 8.161 8.290 -0.129 RESID 35 (Y): N 119.241 119.241 122.315 -3.074 RESID 35 (Y): HA 3.874 3.874 4.162 -0.288 RESID 35 (Y): C 176.352 176.352 176.917 -0.565 RESID 35 (Y): CA 61.869 61.869 61.552 0.317 RESID 35 (Y): CB 38.790 38.790 38.499 0.291 RESID 35 (Y): H 8.499 8.499 7.885 0.614 RESID 36 (R): N 116.674 116.674 118.048 -1.374 RESID 36 (R): HA 3.453 3.453 3.637 -0.184 RESID 36 (R): C 173.135 173.135 178.450 -5.315 RESID 36 (R): CA 59.610 59.610 58.601 1.009 RESID 36 (R): CB 29.879 29.879 29.443 0.436 RESID 36 (R): H 7.967 7.967 7.946 0.021 RESID 37 (K): N 116.974 116.974 118.806 -1.832 RESID 37 (K): HA 3.970 3.970 3.992 -0.022 RESID 37 (K): C 172.489 172.489 179.611 -7.122 RESID 37 (K): CA 59.377 59.377 59.104 0.273 RESID 37 (K): CB 32.757 32.757 32.030 0.727 RESID 37 (K): H 7.275 7.275 7.769 -0.494 RESID 38 (L): N 120.978 120.978 118.863 2.115 RESID 38 (L): HA 4.023 4.023 4.319 -0.296 RESID 38 (L): C 173.557 173.557 178.354 -4.797 RESID 38 (L): CA 57.404 57.404 56.384 1.020 RESID 38 (L): CB 42.368 42.368 42.047 0.321 RESID 38 (L): H 8.268 8.268 7.641 0.627 RESID 39 (A): N 122.700 122.700 122.931 -0.231 RESID 39 (A): HA 3.885 3.885 3.390 0.495 RESID 39 (A): C 172.721 172.721 178.952 -6.231 RESID 39 (A): CA 55.440 55.440 55.126 0.314 RESID 39 (A): CB 16.950 16.950 18.144 -1.194 RESID 39 (A): H 9.043 9.043 8.080 0.963 RESID 40 (L): N 114.462 114.462 113.721 0.741 RESID 40 (L): HA 4.032 4.032 3.996 0.036 RESID 40 (L): C 173.110 173.110 179.156 -6.046 RESID 40 (L): CA 57.309 57.309 56.645 0.663 RESID 40 (L): CB 42.034 42.034 40.160 1.873 RESID 40 (L): H 6.862 6.862 7.452 -0.590 RESID 41 (K): N 118.126 118.126 121.522 -3.396 RESID 41 (K): HA 3.842 3.842 3.781 0.061 RESID 41 (K): C 173.695 173.695 177.574 -3.879 RESID 41 (K): CA 58.742 58.742 58.923 -0.181 RESID 41 (K): CB 32.987 32.987 32.319 0.668 RESID 41 (K): H 7.135 7.135 7.561 -0.426 RESID 42 (Y): N 113.902 113.902 113.852 0.050 RESID 42 (Y): HA 4.490 4.490 4.517 -0.027 RESID 42 (Y): C 178.884 178.884 174.363 4.521 RESID 42 (Y): CA 58.013 58.013 57.156 0.857 RESID 42 (Y): CB 38.510 38.510 38.450 0.060 RESID 42 (Y): H 7.756 7.756 7.762 -0.006 RESID 43 (H): N 120.909 120.909 122.433 -1.524 RESID 43 (H): HA 3.472 3.472 4.337 -0.865 RESID 43 (H): CA 56.899 56.899 56.353 0.546 RESID 43 (H): CB 31.125 31.125 31.386 -0.261 RESID 43 (H): H 7.134 7.134 7.274 -0.140 RESID 44 (P): HA 3.998 3.998 4.102 -0.104 RESID 44 (P): C 172.774 172.774 178.413 -5.639 RESID 44 (P): CA 65.605 65.605 65.887 -0.282 RESID 44 (P): CB 31.610 31.610 31.559 0.051 RESID 45 (D): N 121.379 121.379 116.472 4.907 RESID 45 (D): HA 4.357 4.357 4.417 -0.060 RESID 45 (D): C 173.968 173.968 176.874 -2.906 RESID 45 (D): CA 56.771 56.771 55.637 1.134 RESID 45 (D): CB 40.123 40.123 40.463 -0.340 RESID 45 (D): H 10.727 10.727 8.353 2.374 RESID 46 (K): N 115.902 115.902 117.442 -1.540 RESID 46 (K): HA 4.358 4.358 4.326 0.032 RESID 46 (K): C 176.450 176.450 176.430 0.020 RESID 46 (K): CA 54.774 54.774 56.323 -1.549 RESID 46 (K): CB 33.189 33.189 32.373 0.816 RESID 46 (K): H 7.475 7.475 8.071 -0.596 RESID 47 (N): N 117.709 117.709 119.517 -1.808 RESID 47 (N): HA 5.150 5.150 5.131 0.019 RESID 47 (N): C 170.657 170.657 173.144 -2.487 RESID 47 (N): CA 51.540 51.540 51.467 0.073 RESID 47 (N): CB 41.556 41.556 39.635 1.921 RESID 47 (N): H 7.410 7.410 7.477 -0.067 RESID 48 (P): HA 4.366 4.366 4.616 -0.250 RESID 48 (P): C 174.739 174.739 176.206 -1.467 RESID 48 (P): CA 64.112 64.112 62.246 1.866 RESID 48 (P): CB 31.524 31.524 32.618 -1.094 RESID 49 (D): N 117.619 117.619 117.164 0.455 RESID 49 (D): HA 4.377 4.377 4.487 -0.110 RESID 49 (D): C 177.335 177.335 176.186 1.149 RESID 49 (D): CA 54.585 54.585 55.253 -0.668 RESID 49 (D): CB 40.254 40.254 40.972 -0.718 RESID 49 (D): H 8.679 8.679 8.310 0.369 RESID 50 (N): N 114.537 114.537 118.136 -3.599 RESID 50 (N): HA 5.200 5.200 4.723 0.477 RESID 50 (N): C 178.245 178.245 174.400 3.845 RESID 50 (N): CA 50.135 50.135 52.219 -2.084 RESID 50 (N): CB 39.576 39.576 38.712 0.864 RESID 50 (N): H 7.341 7.341 8.246 -0.905 RESID 51 (P): HA 4.364 4.364 4.588 -0.224 RESID 51 (P): C 173.714 173.714 177.581 -3.867 RESID 51 (P): CA 64.618 64.618 63.217 1.401 RESID 51 (P): CB 32.101 32.101 31.994 0.107 RESID 52 (E): N 118.597 118.597 121.364 -2.767 RESID 52 (E): HA 4.188 4.188 4.106 0.082 RESID 52 (E): C 173.216 173.216 177.730 -4.514 RESID 52 (E): CA 58.950 58.950 60.221 -1.272 RESID 52 (E): CB 29.199 29.199 29.385 -0.186 RESID 52 (E): H 8.048 8.048 8.768 -0.720 RESID 53 (A): N 122.149 122.149 121.242 0.907 RESID 53 (A): HA 3.974 3.974 4.320 -0.346 RESID 53 (A): C 173.485 173.485 179.459 -5.974 RESID 53 (A): CA 55.071 55.071 55.038 0.032 RESID 53 (A): CB 17.777 17.777 18.141 -0.364 RESID 53 (A): H 7.606 7.606 8.231 -0.625 RESID 54 (A): N 119.475 119.475 121.388 -1.913 RESID 54 (A): HA 4.227 4.227 4.194 0.033 RESID 54 (A): C 171.125 171.125 179.273 -8.148 RESID 54 (A): CA 55.171 55.171 54.783 0.388 RESID 54 (A): CB 17.847 17.847 18.619 -0.772 RESID 54 (A): H 7.680 7.680 8.163 -0.483 RESID 55 (D): N 120.134 120.134 119.078 1.056 RESID 55 (D): HA 4.421 4.421 4.364 0.057 RESID 55 (D): C 173.088 173.088 178.655 -5.567 RESID 55 (D): CA 57.406 57.406 57.647 -0.241 RESID 55 (D): CB 40.329 40.329 40.964 -0.635 RESID 55 (D): H 7.983 7.983 8.187 -0.204 RESID 56 (K): N 120.915 120.915 119.873 1.042 RESID 56 (K): HA 3.910 3.910 3.881 0.029 RESID 56 (K): C 173.210 173.210 178.806 -5.596 RESID 56 (K): CA 58.481 58.481 58.839 -0.358 RESID 56 (K): CB 30.908 30.908 31.631 -0.723 RESID 56 (K): H 7.758 7.758 8.100 -0.342 RESID 57 (F): N 120.024 120.024 120.169 -0.145 RESID 57 (F): HA 4.005 4.005 4.104 -0.099 RESID 57 (F): C 174.430 174.430 177.319 -2.889 RESID 57 (F): CA 61.540 61.540 59.428 2.112 RESID 57 (F): CB 39.088 39.088 38.430 0.658 RESID 57 (F): H 8.861 8.861 8.426 0.435 RESID 58 (K): N 119.306 119.306 119.767 -0.461 RESID 58 (K): HA 3.953 3.953 3.752 0.201 RESID 58 (K): C 172.875 172.875 178.655 -5.780 RESID 58 (K): CA 59.861 59.861 60.113 -0.252 RESID 58 (K): CB 32.309 32.309 32.406 -0.097 RESID 58 (K): H 7.846 7.846 8.252 -0.406 RESID 59 (E): N 119.732 119.732 117.811 1.921 RESID 59 (E): HA 4.049 4.049 4.167 -0.118 RESID 59 (E): C 171.935 171.935 179.223 -7.288 RESID 59 (E): CA 59.473 59.473 59.013 0.460 RESID 59 (E): CB 29.827 29.827 29.281 0.546 RESID 59 (E): H 7.732 7.732 8.174 -0.442 RESID 60 (I): N 119.074 119.074 121.856 -2.782 RESID 60 (I): HA 3.688 3.688 3.701 -0.013 RESID 60 (I): C 174.424 174.424 178.181 -3.757 RESID 60 (I): CA 65.274 65.274 66.179 -0.905 RESID 60 (I): CB 38.447 38.447 37.816 0.631 RESID 60 (I): H 8.429 8.429 8.394 0.035 RESID 61 (N): N 120.038 120.038 117.848 2.190 RESID 61 (N): HA 4.301 4.301 4.440 -0.139 RESID 61 (N): C 174.271 174.271 177.662 -3.391 RESID 61 (N): CA 56.556 56.556 56.270 0.286 RESID 61 (N): CB 38.283 38.283 38.405 -0.122 RESID 61 (N): H 8.025 8.025 8.714 -0.689 RESID 62 (N): N 119.502 119.502 118.907 0.595 RESID 62 (N): HA 4.310 4.310 4.515 -0.205 RESID 62 (N): C 176.042 176.042 177.331 -1.289 RESID 62 (N): CA 56.548 56.548 55.947 0.601 RESID 62 (N): CB 38.721 38.721 38.417 0.304 RESID 62 (N): H 8.042 8.042 8.078 -0.036 RESID 63 (A): N 119.769 119.769 122.085 -2.316 RESID 63 (A): HA 3.686 3.686 3.856 -0.170 RESID 63 (A): C 173.564 173.564 179.505 -5.941 RESID 63 (A): CA 55.540 55.540 54.953 0.587 RESID 63 (A): CB 18.506 18.506 18.049 0.457 RESID 63 (A): H 7.944 7.944 8.388 -0.444 RESID 64 (H): N 115.292 115.292 118.807 -3.515 RESID 64 (H): HA 3.527 3.527 4.119 -0.592 RESID 64 (H): CA 60.384 60.384 59.443 0.941 RESID 64 (H): CB 29.935 29.935 29.532 0.403 RESID 64 (H): H 8.055 8.055 8.415 -0.360 RESID 65 (A): N 122.093 122.093 120.606 1.487 RESID 65 (A): HA 3.506 3.506 3.888 -0.382 RESID 65 (A): C 172.454 172.454 178.747 -6.293 RESID 65 (A): CA 54.991 54.991 54.221 0.770 RESID 65 (A): CB 18.138 18.138 19.330 -1.192 RESID 65 (A): H 7.944 7.944 7.971 -0.027 RESID 66 (I): N 115.954 115.954 118.988 -3.034 RESID 66 (I): HA 3.458 3.458 3.631 -0.173 RESID 66 (I): C 175.394 175.394 178.437 -3.043 RESID 66 (I): CA 63.608 63.608 63.670 -0.062 RESID 66 (I): CB 37.989 37.989 36.232 1.757 RESID 66 (I): H 7.358 7.358 8.237 -0.879 RESID 67 (L): N 111.268 111.268 117.831 -6.563 RESID 67 (L): HA 3.675 3.675 3.913 -0.238 RESID 67 (L): C 174.490 174.490 179.079 -4.589 RESID 67 (L): CA 56.567 56.567 57.215 -0.648 RESID 67 (L): CB 42.054 42.054 39.897 2.157 RESID 67 (L): H 7.743 7.743 7.635 0.108 RESID 68 (T): N 103.399 103.399 107.647 -4.248 RESID 68 (T): HA 4.023 4.023 4.168 -0.145 RESID 68 (T): C 178.796 178.796 173.993 4.803 RESID 68 (T): CA 61.672 61.672 62.048 -0.376 RESID 68 (T): CB 69.052 69.052 68.736 0.316 RESID 68 (T): H 7.104 7.104 7.633 -0.529 RESID 69 (D): N 125.057 125.057 121.934 3.123 RESID 69 (D): HA 4.701 4.701 4.664 0.037 RESID 69 (D): C 177.204 177.204 175.685 1.519 RESID 69 (D): CA 52.759 52.759 53.317 -0.558 RESID 69 (D): CB 42.751 42.751 42.991 -0.240 RESID 69 (D): H 7.076 7.076 7.365 -0.289 RESID 70 (A): N 128.178 128.178 125.978 2.200 RESID 70 (A): HA 3.897 3.897 4.199 -0.302 RESID 70 (A): C 171.909 171.909 178.816 -6.907 RESID 70 (A): CA 55.826 55.826 54.527 1.299 RESID 70 (A): CB 18.474 18.474 19.613 -1.139 RESID 70 (A): H 8.761 8.761 8.541 0.220 RESID 71 (T): N 113.629 113.629 115.980 -2.351 RESID 71 (T): HA 3.981 3.981 4.076 -0.095 RESID 71 (T): C 175.038 175.038 176.645 -1.607 RESID 71 (T): CA 66.164 66.164 66.633 -0.469 RESID 71 (T): CB 68.319 68.319 69.019 -0.700 RESID 71 (T): H 7.957 7.957 8.151 -0.194 RESID 72 (K): N 122.501 122.501 119.831 2.670 RESID 72 (K): HA 3.810 3.810 4.105 -0.295 RESID 72 (K): C 173.814 173.814 178.557 -4.743 RESID 72 (K): CA 60.291 60.291 59.779 0.512 RESID 72 (K): CB 32.806 32.806 32.391 0.415 RESID 72 (K): H 8.309 8.309 9.015 -0.706 RESID 73 (R): N 120.595 120.595 118.034 2.561 RESID 73 (R): HA 3.603 3.603 4.117 -0.514 RESID 73 (R): C 174.477 174.477 177.228 -2.751 RESID 73 (R): CA 60.829 60.829 58.990 1.839 RESID 73 (R): H 9.258 9.258 8.260 0.998 RESID 74 (N): N 115.425 115.425 119.264 -3.839 RESID 74 (N): HA 4.431 4.431 4.459 -0.028 RESID 74 (N): C 174.296 174.296 177.730 -3.434 RESID 74 (N): CA 56.710 56.710 56.794 -0.083 RESID 74 (N): CB 38.730 38.730 38.459 0.271 RESID 74 (N): H 7.534 7.534 7.920 -0.386 RESID 75 (I): N 119.020 119.020 117.985 1.035 RESID 75 (I): HA 3.633 3.633 3.794 -0.161 RESID 75 (I): C 174.667 174.667 177.313 -2.646 RESID 75 (I): CA 65.505 65.505 63.841 1.664 RESID 75 (I): CB 38.225 38.225 36.464 1.761 RESID 75 (I): H 7.656 7.656 8.335 -0.679 RESID 76 (Y): N 121.913 121.913 122.544 -0.631 RESID 76 (Y): HA 4.015 4.015 4.061 -0.046 RESID 76 (Y): C 173.323 173.323 176.694 -3.371 RESID 76 (Y): CA 61.547 61.547 61.940 -0.393 RESID 76 (Y): CB 38.753 38.753 38.293 0.460 RESID 76 (Y): H 8.894 8.894 7.721 1.173 RESID 77 (D): N 120.151 120.151 116.682 3.469 RESID 77 (D): HA 4.337 4.337 4.267 0.070 RESID 77 (D): C 174.321 174.321 176.944 -2.623 RESID 77 (D): CA 56.919 56.919 55.255 1.664 RESID 77 (D): CB 39.985 39.985 41.190 -1.205 RESID 77 (D): H 9.151 9.151 7.878 1.273 RESID 78 (K): N 117.659 117.659 118.065 -0.406 RESID 78 (K): HA 3.927 3.927 3.976 -0.049 RESID 78 (K): C 174.237 174.237 177.016 -2.779 RESID 78 (K): CA 58.413 58.413 57.913 0.500 RESID 78 (K): CB 33.642 33.642 32.907 0.735 RESID 78 (K): H 7.378 7.378 7.574 -0.196 RESID 79 (Y): N 115.151 115.151 114.168 0.983 RESID 79 (Y): HA 4.621 4.621 4.680 -0.059 RESID 79 (Y): C 175.424 175.424 178.107 -2.683 RESID 79 (Y): CA 56.573 56.573 58.577 -2.004 RESID 79 (Y): H 8.505 8.505 7.995 0.510 RESID 80 (G): N 110.813 110.813 107.914 2.899 RESID 80 (G): C 177.481 177.481 175.063 2.418 RESID 80 (G): CA 45.545 45.545 47.070 -1.525 RESID 80 (G): H 8.222 8.222 8.786 -0.564 RESID 81 (S): N 117.578 117.578 116.774 0.804 RESID 81 (S): C 174.532 174.532 176.344 -1.812 RESID 81 (S): CA 61.579 61.579 60.033 1.546 RESID 81 (S): H 8.883 8.883 8.069 0.814 RESID 82 (L): N 123.998 123.998 122.493 1.505 RESID 82 (L): HA 4.271 4.271 4.534 -0.263 RESID 82 (L): C 173.400 173.400 178.842 -5.442 RESID 82 (L): CA 57.932 57.932 56.712 1.220 RESID 82 (L): CB 41.387 41.387 42.057 -0.670 RESID 82 (L): H 8.920 8.920 8.207 0.713 RESID 83 (G): N 105.677 105.677 107.002 -1.325 RESID 83 (G): C 177.230 177.230 176.486 0.744 RESID 83 (G): CA 47.648 47.648 47.685 -0.037 RESID 83 (G): H 7.565 7.565 8.849 -1.284 RESID 84 (L): N 119.542 119.542 122.169 -2.627 RESID 84 (L): HA 4.059 4.059 4.290 -0.231 RESID 84 (L): C 173.036 173.036 177.818 -4.782 RESID 84 (L): CA 57.433 57.433 57.220 0.213 RESID 84 (L): H 7.495 7.495 7.835 -0.340 RESID 85 (Y): N 121.424 121.424 118.859 2.565 RESID 85 (Y): HA 4.258 4.258 4.828 -0.570 RESID 85 (Y): CA 60.970 60.970 59.818 1.153 RESID 85 (Y): CB 38.308 38.308 37.719 0.589 RESID 85 (Y): H 7.894 7.894 7.751 0.143 RESID 86 (V): N 120.088 120.088 119.595 0.493 RESID 86 (V): HA 3.276 3.276 3.249 0.027 RESID 86 (V): C 174.300 174.300 177.092 -2.792 RESID 86 (V): CA 66.309 66.309 64.620 1.689 RESID 86 (V): CB 31.674 31.674 31.616 0.058 RESID 86 (V): H 8.402 8.402 7.940 0.462 RESID 87 (A): N 121.800 121.800 121.862 -0.062 RESID 87 (A): HA 3.737 3.737 4.153 -0.416 RESID 87 (A): C 172.312 172.312 179.040 -6.728 RESID 87 (A): CA 54.443 54.443 54.800 -0.357 RESID 87 (A): CB 18.401 18.401 18.337 0.064 RESID 87 (A): H 8.317 8.317 7.641 0.676 RESID 88 (E): N 118.012 118.012 117.112 0.900 RESID 88 (E): HA 3.875 3.875 3.929 -0.054 RESID 88 (E): C 174.071 174.071 178.969 -4.898 RESID 88 (E): CA 58.766 58.766 58.988 -0.222 RESID 88 (E): CB 29.549 29.549 29.672 -0.123 RESID 88 (E): H 7.777 7.777 7.670 0.107 RESID 89 (Q): N 116.164 116.164 116.273 -0.109 RESID 89 (Q): HA 3.711 3.711 4.125 -0.414 RESID 89 (Q): C 174.572 174.572 177.345 -2.773 RESID 89 (Q): CA 57.045 57.045 57.496 -0.451 RESID 89 (Q): CB 28.664 28.664 29.013 -0.349 RESID 89 (Q): H 7.704 7.704 7.684 0.020 RESID 90 (F): N 114.734 114.734 118.564 -3.830 RESID 90 (F): HA 4.710 4.710 4.644 0.066 RESID 90 (F): C 175.715 175.715 175.644 0.071 RESID 90 (F): CA 57.405 57.405 59.062 -1.657 RESID 90 (F): CB 40.203 40.203 40.291 -0.089 RESID 90 (F): H 8.241 8.241 8.535 -0.294 RESID 91 (G): N 111.234 111.234 107.225 4.009 RESID 91 (G): C 176.788 176.788 174.403 2.385 RESID 91 (G): CA 45.170 45.170 44.686 0.484 RESID 91 (G): H 7.668 7.668 7.466 0.202 RESID 92 (E): N 123.392 123.392 123.630 -0.238 RESID 92 (E): HA 3.842 3.842 3.932 -0.090 RESID 92 (E): C 174.798 174.798 177.858 -3.060 RESID 92 (E): CA 59.258 59.258 59.900 -0.642 RESID 92 (E): CB 29.618 29.618 29.792 -0.174 RESID 92 (E): H 8.793 8.793 8.853 -0.060 RESID 93 (E): N 118.621 118.621 117.576 1.045 RESID 93 (E): HA 4.185 4.185 4.166 0.019 RESID 93 (E): C 175.143 175.143 177.930 -2.787 RESID 93 (E): CA 57.885 57.885 58.129 -0.244 RESID 93 (E): CB 29.067 29.067 29.025 0.042 RESID 93 (E): H 9.356 9.356 8.845 0.511 RESID 94 (N): N 116.563 116.563 119.552 -2.989 RESID 94 (N): HA 4.911 4.911 4.575 0.336 RESID 94 (N): C 176.192 176.192 177.626 -1.434 RESID 94 (N): CA 53.311 53.311 56.194 -2.883 RESID 94 (N): CB 39.744 39.744 38.370 1.374 RESID 94 (N): H 7.881 7.881 7.796 0.085 RESID 95 (V): N 119.858 119.858 119.051 0.807 RESID 95 (V): HA 3.740 3.740 3.654 0.086 RESID 95 (V): C 175.715 175.715 177.296 -1.581 RESID 95 (V): CA 65.498 65.498 66.498 -1.000 RESID 95 (V): CB 31.966 31.966 31.340 0.626 RESID 95 (V): H 7.405 7.405 8.380 -0.975 RESID 96 (N): N 116.409 116.409 118.269 -1.860 RESID 96 (N): HA 4.458 4.458 4.638 -0.180 RESID 96 (N): C 175.322 175.322 176.745 -1.423 RESID 96 (N): CA 55.718 55.718 55.693 0.025 RESID 96 (N): CB 38.216 38.216 38.431 -0.215 RESID 96 (N): H 8.356 8.356 7.989 0.367 RESID 97 (T): N 111.266 111.266 114.106 -2.840 RESID 97 (T): HA 3.993 3.993 4.000 -0.007 RESID 97 (T): C 177.418 177.418 175.668 1.750 RESID 97 (T): CA 63.604 63.604 65.382 -1.778 RESID 97 (T): CB 69.162 69.162 68.751 0.411 RESID 97 (T): H 7.575 7.575 8.203 -0.628 RESID 98 (Y): N 119.963 119.963 117.793 2.170 RESID 98 (Y): HA 4.322 4.322 4.283 0.039 RESID 98 (Y): CA 59.198 59.198 59.975 -0.777 RESID 98 (Y): CB 39.244 39.244 38.797 0.447 RESID 98 (Y): H 7.480 7.480 7.728 -0.248 RESID 99 (F): HA 4.560 4.560 4.481 0.079 RESID 99 (F): C 177.317 177.317 175.212 2.105 RESID 99 (F): CA 57.993 57.993 57.133 0.860 RESID 99 (F): CB 40.642 40.642 41.056 -0.414 N HA C CA CB H RESID 3 (D): -1.518 -0.260 0.416 0.696 -0.916 -0.015 RESID 4 (Q): 4.473 -0.215 0.148 1.511 -1.286 0.447 RESID 5 (R): 2.407 0.094 -1.643 -1.451 0.569 -0.478 RESID 6 (Q): 1.430 -0.235 -0.527 1.039 1.268 -0.135 RESID 7 (R): 0.177 0.122 -1.752 -2.641 0.695 0.693 RESID 8 (S): 2.803 -0.189 1.877 -2.025 1.049 -0.022 RESID 9 (L): 6.785 0.105 -2.845 -2.214 1.243 -0.124 RESID 10 (S): 1.172 0.011 1.945 -2.041 -0.532 0.194 RESID 11 (T): -0.920 -0.070 3.138 0.699 -1.008 0.056 RESID 12 (S): -4.839 -0.030 1.729 -0.727 0.541 -0.742 RESID 13 (G): 4.722 ----- 5.386 0.147 ----- -0.066 RESID 14 (E): -1.355 -0.395 -1.037 1.325 -0.091 0.221 RESID 15 (S): -2.252 ----- ----- ----- ----- -0.562 RESID 16 (L): -1.219 -0.387 -4.354 0.350 0.377 -0.239 RESID 17 (Y): -4.134 -0.502 -5.044 -0.091 0.086 -1.230 RESID 18 (H): 2.477 -0.068 ----- 0.272 -0.325 -0.737 RESID 19 (V): 3.069 -0.262 -1.245 0.633 -0.903 0.247 RESID 20 (L): -2.660 -0.020 -1.237 -1.370 0.649 -0.784 RESID 21 (G): 2.351 ----- 2.986 0.290 ----- 0.446 RESID 22 (L): 3.099 -0.238 1.425 -0.237 2.469 0.166 RESID 23 (D): -0.228 -0.109 -0.676 -1.138 0.860 -0.382 RESID 24 (K): -3.602 -0.840 0.895 0.292 0.677 -0.625 RESID 25 (N): 0.349 -0.200 1.850 0.204 -1.096 0.041 RESID 26 (A): -1.803 -0.046 -2.889 0.212 1.101 0.307 RESID 27 (T): -1.021 0.254 -0.215 -0.683 0.314 0.887 RESID 28 (S): -3.115 -0.146 -0.517 0.393 -0.554 0.275 RESID 29 (D): -0.068 0.028 -4.201 0.683 0.051 0.244 RESID 30 (D): 1.515 -0.257 -6.167 0.871 -0.120 0.083 RESID 31 (I): 0.621 -0.135 -3.388 0.111 0.329 0.078 RESID 32 (K): -0.276 -0.254 -6.357 2.527 0.556 0.008 RESID 33 (K): -1.546 -0.076 -6.895 0.320 0.406 0.435 RESID 34 (S): -0.315 0.108 -0.799 -0.298 -0.016 -0.129 RESID 35 (Y): -3.074 -0.288 -0.565 0.317 0.291 0.614 RESID 36 (R): -1.374 -0.184 -5.315 1.009 0.436 0.021 RESID 37 (K): -1.832 -0.022 -7.122 0.273 0.727 -0.494 RESID 38 (L): 2.115 -0.296 -4.797 1.020 0.321 0.627 RESID 39 (A): -0.231 0.495 -6.231 0.314 -1.194 0.963 RESID 40 (L): 0.741 0.036 -6.046 0.663 1.873 -0.590 RESID 41 (K): -3.396 0.061 -3.879 -0.181 0.668 -0.426 RESID 42 (Y): 0.050 -0.027 4.521 0.857 0.060 -0.006 RESID 43 (H): -1.524 -0.865 ----- 0.546 -0.261 -0.140 RESID 44 (P): ----- -0.104 -5.639 -0.282 0.051 ----- RESID 45 (D): 4.907 -0.060 -2.906 1.134 -0.340 2.374 RESID 46 (K): -1.540 0.032 0.020 -1.549 0.816 -0.596 RESID 47 (N): -1.808 0.019 -2.487 0.073 1.921 -0.067 RESID 48 (P): ----- -0.250 -1.467 1.866 -1.094 ----- RESID 49 (D): 0.455 -0.110 1.149 -0.668 -0.718 0.369 RESID 50 (N): -3.599 0.477 3.845 -2.084 0.864 -0.905 RESID 51 (P): ----- -0.224 -3.867 1.401 0.107 ----- RESID 52 (E): -2.767 0.082 -4.514 -1.272 -0.186 -0.720 RESID 53 (A): 0.907 -0.346 -5.974 0.032 -0.364 -0.625 RESID 54 (A): -1.913 0.033 -8.148 0.388 -0.772 -0.483 RESID 55 (D): 1.056 0.057 -5.567 -0.241 -0.635 -0.204 RESID 56 (K): 1.042 0.029 -5.596 -0.358 -0.723 -0.342 RESID 57 (F): -0.145 -0.099 -2.889 2.112 0.658 0.435 RESID 58 (K): -0.461 0.201 -5.780 -0.252 -0.097 -0.406 RESID 59 (E): 1.921 -0.118 -7.288 0.460 0.546 -0.442 RESID 60 (I): -2.782 -0.013 -3.757 -0.905 0.631 0.035 RESID 61 (N): 2.190 -0.139 -3.391 0.286 -0.122 -0.689 RESID 62 (N): 0.595 -0.205 -1.289 0.601 0.304 -0.036 RESID 63 (A): -2.316 -0.170 -5.941 0.587 0.457 -0.444 RESID 64 (H): -3.515 -0.592 ----- 0.941 0.403 -0.360 RESID 65 (A): 1.487 -0.382 -6.293 0.770 -1.192 -0.027 RESID 66 (I): -3.034 -0.173 -3.043 -0.062 1.757 -0.879 RESID 67 (L): -6.563 -0.238 -4.589 -0.648 2.157 0.108 RESID 68 (T): -4.248 -0.145 4.803 -0.376 0.316 -0.529 RESID 69 (D): 3.123 0.037 1.519 -0.558 -0.240 -0.289 RESID 70 (A): 2.200 -0.302 -6.907 1.299 -1.139 0.220 RESID 71 (T): -2.351 -0.095 -1.607 -0.469 -0.700 -0.194 RESID 72 (K): 2.670 -0.295 -4.743 0.512 0.415 -0.706 RESID 73 (R): 2.561 -0.514 -2.751 1.839 ----- 0.998 RESID 74 (N): -3.839 -0.028 -3.434 -0.083 0.271 -0.386 RESID 75 (I): 1.035 -0.161 -2.646 1.664 1.761 -0.679 RESID 76 (Y): -0.631 -0.046 -3.371 -0.393 0.460 1.173 RESID 77 (D): 3.469 0.070 -2.623 1.664 -1.205 1.273 RESID 78 (K): -0.406 -0.049 -2.779 0.500 0.735 -0.196 RESID 79 (Y): 0.983 -0.059 -2.683 -2.004 ----- 0.510 RESID 80 (G): 2.899 ----- 2.418 -1.525 ----- -0.564 RESID 81 (S): 0.804 ----- -1.812 1.546 ----- 0.814 RESID 82 (L): 1.505 -0.263 -5.442 1.220 -0.670 0.713 RESID 83 (G): -1.325 ----- 0.744 -0.037 ----- -1.284 RESID 84 (L): -2.627 -0.231 -4.782 0.213 ----- -0.340 RESID 85 (Y): 2.565 -0.570 ----- 1.153 0.589 0.143 RESID 86 (V): 0.493 0.027 -2.792 1.689 0.058 0.462 RESID 87 (A): -0.062 -0.416 -6.728 -0.357 0.064 0.676 RESID 88 (E): 0.900 -0.054 -4.898 -0.222 -0.123 0.107 RESID 89 (Q): -0.109 -0.414 -2.773 -0.451 -0.349 0.020 RESID 90 (F): -3.830 0.066 0.071 -1.657 -0.089 -0.294 RESID 91 (G): 4.009 ----- 2.385 0.484 ----- 0.202 RESID 92 (E): -0.238 -0.090 -3.060 -0.642 -0.174 -0.060 RESID 93 (E): 1.045 0.019 -2.787 -0.244 0.042 0.511 RESID 94 (N): -2.989 0.336 -1.434 -2.883 1.374 0.085 RESID 95 (V): 0.807 0.086 -1.581 -1.000 0.626 -0.975 RESID 96 (N): -1.860 -0.180 -1.423 0.025 -0.215 0.367 RESID 97 (T): -2.840 -0.007 1.750 -1.778 0.411 -0.628 RESID 98 (Y): 2.170 0.039 ----- -0.777 0.447 -0.248 RESID 99 (F): ----- 0.079 2.105 0.860 -0.414 ----- DATA CS_STAT_INFO N RMS: 2.485 ppm Count: 93 Average Difference: 0.128 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 101 Average Difference: 0.099 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 3.817 ppm Count: 92 Average Difference: 2.212 +/- 3.128 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 97 Average Difference: -0.057 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 88 Average Difference: -0.174 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 93 Average Difference: 0.042 +/- 0.582 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.548 -0.257 RESID 2 (A): C 175.019 175.019 175.825 -0.806 RESID 2 (A): CA 52.571 52.571 51.145 1.426 RESID 2 (A): CB 19.119 19.119 20.624 -1.505 RESID 3 (D): N 120.192 120.192 120.788 -0.596 RESID 3 (D): HA 4.485 4.485 4.657 -0.172 RESID 3 (D): C 175.549 175.549 175.297 0.252 RESID 3 (D): CA 54.252 54.252 54.472 -0.220 RESID 3 (D): CB 41.232 41.232 41.221 0.011 RESID 3 (D): H 8.336 8.336 8.281 0.055 RESID 4 (Q): N 121.286 121.286 122.116 -0.830 RESID 4 (Q): HA 4.202 4.202 4.613 -0.411 RESID 4 (Q): C 175.579 175.579 175.174 0.405 RESID 4 (Q): CA 56.326 56.326 55.102 1.224 RESID 4 (Q): CB 29.117 29.117 30.264 -1.147 RESID 4 (Q): H 8.404 8.404 8.173 0.231 RESID 5 (R): N 121.138 121.138 121.006 0.132 RESID 5 (R): HA 4.164 4.164 4.434 -0.270 RESID 5 (R): C 175.327 175.327 176.185 -0.858 RESID 5 (R): CA 56.776 56.776 55.398 1.378 RESID 5 (R): CB 30.511 30.511 30.981 -0.470 RESID 5 (R): H 8.281 8.281 8.639 -0.358 RESID 6 (Q): N 120.348 120.348 121.113 -0.765 RESID 6 (Q): HA 4.189 4.189 4.202 -0.013 RESID 6 (Q): C 175.838 175.838 176.961 -1.123 RESID 6 (Q): CA 56.208 56.208 56.087 0.122 RESID 6 (Q): CB 29.131 29.131 29.173 -0.042 RESID 6 (Q): H 8.253 8.253 8.019 0.234 RESID 7 (R): N 121.761 121.761 124.515 -2.754 RESID 7 (R): HA 4.241 4.241 4.014 0.227 RESID 7 (R): C 175.708 175.708 178.308 -2.600 RESID 7 (R): CA 56.336 56.336 59.042 -2.707 RESID 7 (R): CB 30.771 30.771 29.868 0.903 RESID 7 (R): H 8.211 8.211 8.889 -0.678 RESID 8 (S): N 116.450 116.450 112.300 4.150 RESID 8 (S): HA 4.384 4.384 4.401 -0.017 RESID 8 (S): C 177.569 177.569 175.681 1.888 RESID 8 (S): CA 58.298 58.298 60.525 -2.227 RESID 8 (S): CB 63.786 63.786 62.725 1.061 RESID 8 (S): H 8.220 8.220 8.458 -0.238 RESID 9 (L): N 123.709 123.709 118.720 4.989 RESID 9 (L): HA 4.354 4.354 4.683 -0.329 RESID 9 (L): C 174.915 174.915 178.164 -3.249 RESID 9 (L): CA 54.976 54.976 55.854 -0.878 RESID 9 (L): CB 42.678 42.678 41.186 1.492 RESID 9 (L): H 8.091 8.091 7.447 0.644 RESID 10 (S): N 115.478 115.478 114.776 0.702 RESID 10 (S): HA 4.561 4.561 4.281 0.280 RESID 10 (S): C 177.096 177.096 175.153 1.943 RESID 10 (S): CA 58.016 58.016 60.415 -2.399 RESID 10 (S): CB 64.062 64.062 63.627 0.435 RESID 10 (S): H 8.187 8.187 7.629 0.558 RESID 11 (T): N 114.393 114.393 115.598 -1.205 RESID 11 (T): HA 4.516 4.516 4.368 0.148 RESID 11 (T): C 177.232 177.232 175.297 1.935 RESID 11 (T): CA 61.740 61.740 61.569 0.171 RESID 11 (T): CB 69.478 69.478 70.320 -0.843 RESID 11 (T): H 8.180 8.180 7.482 0.698 RESID 12 (S): N 117.125 117.125 120.945 -3.820 RESID 12 (S): HA 4.391 4.391 4.175 0.216 RESID 12 (S): C 176.856 176.856 176.227 0.629 RESID 12 (S): CA 58.537 58.537 60.422 -1.885 RESID 12 (S): CB 63.915 63.915 63.251 0.664 RESID 12 (S): H 8.171 8.171 8.704 -0.533 RESID 13 (G): N 111.544 111.544 108.989 2.555 RESID 13 (G): C 178.243 178.243 173.809 4.434 RESID 13 (G): CA 45.480 45.480 45.258 0.222 RESID 13 (G): H 8.381 8.381 8.029 0.352 RESID 14 (E): N 119.223 119.223 116.781 2.442 RESID 14 (E): HA 4.440 4.440 4.582 -0.142 RESID 14 (E): C 174.876 174.876 176.012 -1.136 RESID 14 (E): CA 56.424 56.424 56.330 0.094 RESID 14 (E): CB 30.978 30.978 30.577 0.401 RESID 14 (E): H 8.149 8.149 8.016 0.133 RESID 15 (S): N 117.752 117.752 119.217 -1.465 RESID 15 (S): H 8.437 8.437 8.906 -0.469 RESID 16 (L): N 121.072 121.072 124.264 -3.192 RESID 16 (L): HA 3.861 3.861 4.100 -0.239 RESID 16 (L): C 174.423 174.423 179.372 -4.949 RESID 16 (L): CA 57.425 57.425 58.346 -0.921 RESID 16 (L): CB 41.676 41.676 40.474 1.202 RESID 16 (L): H 8.233 8.233 8.544 -0.311 RESID 17 (Y): N 111.961 111.961 115.718 -3.757 RESID 17 (Y): HA 3.662 3.662 4.112 -0.450 RESID 17 (Y): C 173.256 173.256 178.387 -5.131 RESID 17 (Y): CA 61.866 61.866 61.906 -0.040 RESID 17 (Y): CB 37.407 37.407 37.369 0.038 RESID 17 (Y): H 6.929 6.929 8.194 -1.265 RESID 18 (H): N 119.254 119.254 118.508 0.746 RESID 18 (H): HA 4.439 4.439 4.393 0.046 RESID 18 (H): CA 58.914 58.914 59.608 -0.694 RESID 18 (H): CB 29.615 29.615 30.488 -0.874 RESID 18 (H): H 7.672 7.672 7.590 0.082 RESID 19 (V): N 120.746 120.746 119.235 1.511 RESID 19 (V): HA 3.705 3.705 3.847 -0.142 RESID 19 (V): C 175.643 175.643 177.536 -1.893 RESID 19 (V): CA 65.533 65.533 65.730 -0.197 RESID 19 (V): CB 31.465 31.465 31.895 -0.430 RESID 19 (V): H 7.883 7.883 7.859 0.024 RESID 20 (L): N 114.576 114.576 117.362 -2.786 RESID 20 (L): HA 4.361 4.361 4.329 0.032 RESID 20 (L): C 175.746 175.746 176.951 -1.205 RESID 20 (L): CA 53.281 53.281 55.193 -1.912 RESID 20 (L): CB 42.900 42.900 42.373 0.527 RESID 20 (L): H 6.626 6.626 7.494 -0.868 RESID 21 (G): N 109.239 109.239 105.969 3.270 RESID 21 (G): C 177.637 177.637 174.684 2.953 RESID 21 (G): CA 46.283 46.283 45.662 0.621 RESID 21 (G): H 7.991 7.991 7.603 0.388 RESID 22 (L): N 119.495 119.495 116.358 3.137 RESID 22 (L): HA 4.767 4.767 4.809 -0.042 RESID 22 (L): C 177.306 177.306 175.295 2.011 RESID 22 (L): CA 52.882 52.882 53.376 -0.494 RESID 22 (L): CB 45.907 45.907 42.839 3.068 RESID 22 (L): H 7.765 7.765 7.399 0.366 RESID 23 (D): N 118.518 118.518 118.659 -0.141 RESID 23 (D): HA 4.589 4.589 4.726 -0.137 RESID 23 (D): C 176.597 176.597 177.492 -0.895 RESID 23 (D): CA 52.031 52.031 53.288 -1.257 RESID 23 (D): CB 43.481 43.481 42.730 0.751 RESID 23 (D): H 7.977 7.977 8.471 -0.494 RESID 24 (K): N 115.499 115.499 119.188 -3.689 RESID 24 (K): HA 2.152 2.152 3.015 -0.863 RESID 24 (K): C 176.231 176.231 175.620 0.611 RESID 24 (K): CA 57.067 57.067 57.380 -0.313 RESID 24 (K): CB 32.362 32.362 31.402 0.959 RESID 24 (K): H 7.811 7.811 8.445 -0.634 RESID 25 (N): N 115.622 115.622 116.130 -0.508 RESID 25 (N): HA 4.525 4.525 4.810 -0.285 RESID 25 (N): C 176.698 176.698 174.817 1.881 RESID 25 (N): CA 52.873 52.873 52.831 0.042 RESID 25 (N): CB 38.074 38.074 38.999 -0.925 RESID 25 (N): H 7.817 7.817 7.718 0.099 RESID 26 (A): N 122.970 122.970 124.062 -1.092 RESID 26 (A): HA 4.359 4.359 4.393 -0.034 RESID 26 (A): C 173.847 173.847 176.895 -3.048 RESID 26 (A): CA 52.917 52.917 52.422 0.495 RESID 26 (A): CB 20.967 20.967 19.994 0.973 RESID 26 (A): H 7.646 7.646 7.460 0.186 RESID 27 (T): N 113.252 113.252 113.894 -0.642 RESID 27 (T): HA 4.657 4.657 4.600 0.057 RESID 27 (T): C 175.986 175.986 175.854 0.132 RESID 27 (T): CA 60.427 60.427 60.754 -0.327 RESID 27 (T): CB 71.702 71.702 71.971 -0.269 RESID 27 (T): H 9.089 9.089 8.643 0.446 RESID 28 (S): N 115.961 115.961 117.702 -1.741 RESID 28 (S): HA 3.930 3.930 4.063 -0.133 RESID 28 (S): C 175.440 175.440 175.979 -0.539 RESID 28 (S): CA 62.515 62.515 62.349 0.166 RESID 28 (S): CB 62.713 62.713 63.318 -0.605 RESID 28 (S): H 9.095 9.095 8.900 0.195 RESID 29 (D): N 119.797 119.797 120.311 -0.514 RESID 29 (D): HA 4.403 4.403 4.369 0.034 RESID 29 (D): C 173.862 173.862 178.293 -4.431 RESID 29 (D): CA 57.783 57.783 58.244 -0.461 RESID 29 (D): CB 41.051 41.051 40.513 0.538 RESID 29 (D): H 8.122 8.122 8.217 -0.095 RESID 30 (D): N 120.847 120.847 119.763 1.084 RESID 30 (D): HA 4.347 4.347 4.502 -0.155 RESID 30 (D): C 172.627 172.627 178.638 -6.011 RESID 30 (D): CA 57.689 57.689 57.197 0.492 RESID 30 (D): CB 40.982 40.982 40.932 0.050 RESID 30 (D): H 7.851 7.851 7.765 0.086 RESID 31 (I): N 121.776 121.776 120.991 0.785 RESID 31 (I): HA 3.516 3.516 3.688 -0.172 RESID 31 (I): C 174.709 174.709 178.043 -3.334 RESID 31 (I): CA 65.486 65.486 65.376 0.110 RESID 31 (I): CB 38.241 38.241 37.873 0.368 RESID 31 (I): H 8.122 8.122 8.218 -0.096 RESID 32 (K): N 119.510 119.510 120.417 -0.907 RESID 32 (K): HA 4.077 4.077 4.361 -0.284 RESID 32 (K): C 172.959 172.959 179.242 -6.283 RESID 32 (K): CA 60.835 60.835 59.860 0.975 RESID 32 (K): CB 32.504 32.504 32.565 -0.061 RESID 32 (K): H 8.172 8.172 8.096 0.076 RESID 33 (K): N 119.042 119.042 119.912 -0.870 RESID 33 (K): HA 3.968 3.968 4.076 -0.108 RESID 33 (K): C 172.323 172.323 179.282 -6.959 RESID 33 (K): CA 60.006 60.006 59.573 0.433 RESID 33 (K): CB 32.713 32.713 32.377 0.336 RESID 33 (K): H 8.342 8.342 7.910 0.432 RESID 34 (S): N 115.060 115.060 115.867 -0.807 RESID 34 (S): HA 4.260 4.260 4.237 0.023 RESID 34 (S): C 175.503 175.503 176.371 -0.868 RESID 34 (S): CA 61.734 61.734 61.872 -0.138 RESID 34 (S): CB 63.088 63.088 63.032 0.056 RESID 34 (S): H 8.161 8.161 8.271 -0.110 RESID 35 (Y): N 119.241 119.241 123.362 -4.121 RESID 35 (Y): HA 3.874 3.874 4.148 -0.274 RESID 35 (Y): C 176.352 176.352 176.982 -0.630 RESID 35 (Y): CA 61.869 61.869 61.587 0.282 RESID 35 (Y): CB 38.790 38.790 38.464 0.326 RESID 35 (Y): H 8.499 8.499 7.969 0.530 RESID 36 (R): N 116.674 116.674 117.774 -1.100 RESID 36 (R): HA 3.453 3.453 3.573 -0.120 RESID 36 (R): C 173.135 173.135 178.651 -5.516 RESID 36 (R): CA 59.610 59.610 58.381 1.229 RESID 36 (R): CB 29.879 29.879 29.318 0.561 RESID 36 (R): H 7.967 7.967 7.846 0.121 RESID 37 (K): N 116.974 116.974 119.278 -2.304 RESID 37 (K): HA 3.970 3.970 3.992 -0.022 RESID 37 (K): C 172.489 172.489 179.471 -6.982 RESID 37 (K): CA 59.377 59.377 59.402 -0.025 RESID 37 (K): CB 32.757 32.757 32.204 0.553 RESID 37 (K): H 7.275 7.275 8.023 -0.748 RESID 38 (L): N 120.978 120.978 118.198 2.780 RESID 38 (L): HA 4.023 4.023 4.332 -0.309 RESID 38 (L): C 173.557 173.557 178.326 -4.769 RESID 38 (L): CA 57.404 57.404 56.480 0.924 RESID 38 (L): CB 42.368 42.368 42.296 0.072 RESID 38 (L): H 8.268 8.268 7.605 0.663 RESID 39 (A): N 122.700 122.700 123.139 -0.439 RESID 39 (A): HA 3.885 3.885 3.903 -0.018 RESID 39 (A): C 172.721 172.721 178.952 -6.231 RESID 39 (A): CA 55.440 55.440 55.349 0.091 RESID 39 (A): CB 16.950 16.950 18.257 -1.307 RESID 39 (A): H 9.043 9.043 8.246 0.797 RESID 40 (L): N 114.462 114.462 113.836 0.626 RESID 40 (L): HA 4.032 4.032 3.995 0.037 RESID 40 (L): C 173.110 173.110 179.251 -6.141 RESID 40 (L): CA 57.309 57.309 56.714 0.595 RESID 40 (L): CB 42.034 42.034 40.185 1.849 RESID 40 (L): H 6.862 6.862 7.432 -0.570 RESID 41 (K): N 118.126 118.126 121.384 -3.258 RESID 41 (K): HA 3.842 3.842 3.786 0.056 RESID 41 (K): C 173.695 173.695 177.312 -3.617 RESID 41 (K): CA 58.742 58.742 58.973 -0.231 RESID 41 (K): CB 32.987 32.987 32.347 0.639 RESID 41 (K): H 7.135 7.135 7.762 -0.627 RESID 42 (Y): N 113.902 113.902 113.999 -0.097 RESID 42 (Y): HA 4.490 4.490 4.581 -0.091 RESID 42 (Y): C 178.884 178.884 174.449 4.435 RESID 42 (Y): CA 58.013 58.013 57.321 0.692 RESID 42 (Y): CB 38.510 38.510 38.230 0.280 RESID 42 (Y): H 7.756 7.756 7.760 -0.004 RESID 43 (H): N 120.909 120.909 122.100 -1.191 RESID 43 (H): HA 3.472 3.472 4.102 -0.630 RESID 43 (H): CA 56.899 56.899 56.208 0.691 RESID 43 (H): CB 31.125 31.125 31.220 -0.095 RESID 43 (H): H 7.134 7.134 7.450 -0.316 RESID 44 (P): HA 3.998 3.998 4.082 -0.084 RESID 44 (P): C 172.774 172.774 178.277 -5.503 RESID 44 (P): CA 65.605 65.605 65.986 -0.381 RESID 44 (P): CB 31.610 31.610 31.584 0.026 RESID 45 (D): N 121.379 121.379 114.956 6.423 RESID 45 (D): HA 4.357 4.357 4.458 -0.101 RESID 45 (D): C 173.968 173.968 177.052 -3.084 RESID 45 (D): CA 56.771 56.771 55.339 1.432 RESID 45 (D): CB 40.123 40.123 40.800 -0.677 RESID 45 (D): H 10.727 10.727 8.442 2.285 RESID 46 (K): N 115.902 115.902 117.484 -1.582 RESID 46 (K): HA 4.358 4.358 4.198 0.160 RESID 46 (K): C 176.450 176.450 176.393 0.057 RESID 46 (K): CA 54.774 54.774 55.826 -1.052 RESID 46 (K): CB 33.189 33.189 31.745 1.444 RESID 46 (K): H 7.475 7.475 8.175 -0.700 RESID 47 (N): N 117.709 117.709 120.114 -2.405 RESID 47 (N): HA 5.150 5.150 5.079 0.071 RESID 47 (N): C 170.657 170.657 173.738 -3.081 RESID 47 (N): CA 51.540 51.540 50.902 0.638 RESID 47 (N): CB 41.556 41.556 39.470 2.086 RESID 47 (N): H 7.410 7.410 7.476 -0.066 RESID 48 (P): HA 4.366 4.366 4.525 -0.159 RESID 48 (P): C 174.739 174.739 176.621 -1.882 RESID 48 (P): CA 64.112 64.112 62.331 1.781 RESID 48 (P): CB 31.524 31.524 32.350 -0.826 RESID 49 (D): N 117.619 117.619 117.176 0.443 RESID 49 (D): HA 4.377 4.377 4.425 -0.048 RESID 49 (D): C 177.335 177.335 175.799 1.536 RESID 49 (D): CA 54.585 54.585 55.487 -0.902 RESID 49 (D): CB 40.254 40.254 40.554 -0.300 RESID 49 (D): H 8.679 8.679 8.363 0.316 RESID 50 (N): N 114.537 114.537 119.530 -4.993 RESID 50 (N): HA 5.200 5.200 4.729 0.471 RESID 50 (N): C 178.245 178.245 174.632 3.613 RESID 50 (N): CA 50.135 50.135 52.146 -2.011 RESID 50 (N): CB 39.576 39.576 38.366 1.210 RESID 50 (N): H 7.341 7.341 8.377 -1.036 RESID 51 (P): HA 4.364 4.364 4.552 -0.188 RESID 51 (P): C 173.714 173.714 177.828 -4.114 RESID 51 (P): CA 64.618 64.618 63.326 1.292 RESID 51 (P): CB 32.101 32.101 32.039 0.062 RESID 52 (E): N 118.597 118.597 121.309 -2.712 RESID 52 (E): HA 4.188 4.188 4.018 0.170 RESID 52 (E): C 173.216 173.216 178.211 -4.995 RESID 52 (E): CA 58.950 58.950 60.127 -1.177 RESID 52 (E): CB 29.199 29.199 29.443 -0.244 RESID 52 (E): H 8.048 8.048 8.725 -0.677 RESID 53 (A): N 122.149 122.149 120.992 1.157 RESID 53 (A): HA 3.974 3.974 4.051 -0.077 RESID 53 (A): C 173.485 173.485 179.306 -5.821 RESID 53 (A): CA 55.071 55.071 54.926 0.145 RESID 53 (A): CB 17.777 17.777 18.175 -0.398 RESID 53 (A): H 7.606 7.606 7.747 -0.141 RESID 54 (A): N 119.475 119.475 120.710 -1.235 RESID 54 (A): HA 4.227 4.227 4.246 -0.019 RESID 54 (A): C 171.125 171.125 179.357 -8.232 RESID 54 (A): CA 55.171 55.171 54.589 0.582 RESID 54 (A): CB 17.847 17.847 18.447 -0.600 RESID 54 (A): H 7.680 7.680 8.114 -0.434 RESID 55 (D): N 120.134 120.134 119.242 0.892 RESID 55 (D): HA 4.421 4.421 4.352 0.069 RESID 55 (D): C 173.088 173.088 178.645 -5.557 RESID 55 (D): CA 57.406 57.406 57.525 -0.119 RESID 55 (D): CB 40.329 40.329 40.663 -0.334 RESID 55 (D): H 7.983 7.983 8.422 -0.439 RESID 56 (K): N 120.915 120.915 121.237 -0.322 RESID 56 (K): HA 3.910 3.910 4.000 -0.090 RESID 56 (K): C 173.210 173.210 178.278 -5.068 RESID 56 (K): CA 58.481 58.481 58.546 -0.065 RESID 56 (K): CB 30.908 30.908 31.528 -0.620 RESID 56 (K): H 7.758 7.758 7.944 -0.186 RESID 57 (F): N 120.024 120.024 120.282 -0.258 RESID 57 (F): HA 4.005 4.005 4.139 -0.134 RESID 57 (F): C 174.430 174.430 177.433 -3.003 RESID 57 (F): CA 61.540 61.540 59.678 1.862 RESID 57 (F): CB 39.088 39.088 38.635 0.453 RESID 57 (F): H 8.861 8.861 8.334 0.527 RESID 58 (K): N 119.306 119.306 120.002 -0.696 RESID 58 (K): HA 3.953 3.953 3.665 0.288 RESID 58 (K): C 172.875 172.875 178.477 -5.602 RESID 58 (K): CA 59.861 59.861 60.060 -0.200 RESID 58 (K): CB 32.309 32.309 32.448 -0.139 RESID 58 (K): H 7.846 7.846 8.213 -0.367 RESID 59 (E): N 119.732 119.732 118.657 1.075 RESID 59 (E): HA 4.049 4.049 4.117 -0.068 RESID 59 (E): C 171.935 171.935 179.142 -7.207 RESID 59 (E): CA 59.473 59.473 59.039 0.434 RESID 59 (E): CB 29.827 29.827 29.293 0.534 RESID 59 (E): H 7.732 7.732 7.968 -0.236 RESID 60 (I): N 119.074 119.074 121.311 -2.237 RESID 60 (I): HA 3.688 3.688 3.736 -0.048 RESID 60 (I): C 174.424 174.424 178.219 -3.795 RESID 60 (I): CA 65.274 65.274 66.038 -0.764 RESID 60 (I): CB 38.447 38.447 37.874 0.573 RESID 60 (I): H 8.429 8.429 8.755 -0.326 RESID 61 (N): N 120.038 120.038 116.908 3.130 RESID 61 (N): HA 4.301 4.301 4.480 -0.179 RESID 61 (N): C 174.271 174.271 177.198 -2.927 RESID 61 (N): CA 56.556 56.556 55.689 0.867 RESID 61 (N): CB 38.283 38.283 38.376 -0.093 RESID 61 (N): H 8.025 8.025 8.465 -0.440 RESID 62 (N): N 119.502 119.502 118.749 0.753 RESID 62 (N): HA 4.310 4.310 4.535 -0.225 RESID 62 (N): C 176.042 176.042 176.815 -0.773 RESID 62 (N): CA 56.548 56.548 55.727 0.820 RESID 62 (N): CB 38.721 38.721 38.587 0.134 RESID 62 (N): H 8.042 8.042 7.889 0.153 RESID 63 (A): N 119.769 119.769 123.234 -3.465 RESID 63 (A): HA 3.686 3.686 3.843 -0.157 RESID 63 (A): C 173.564 173.564 179.318 -5.754 RESID 63 (A): CA 55.540 55.540 54.971 0.569 RESID 63 (A): CB 18.506 18.506 17.898 0.608 RESID 63 (A): H 7.944 7.944 8.425 -0.481 RESID 64 (H): N 115.292 115.292 118.235 -2.943 RESID 64 (H): HA 3.527 3.527 4.169 -0.642 RESID 64 (H): CA 60.384 60.384 59.193 1.191 RESID 64 (H): CB 29.935 29.935 29.612 0.323 RESID 64 (H): H 8.055 8.055 8.384 -0.329 RESID 65 (A): N 122.093 122.093 120.484 1.609 RESID 65 (A): HA 3.506 3.506 3.933 -0.427 RESID 65 (A): C 172.454 172.454 179.170 -6.716 RESID 65 (A): CA 54.991 54.991 53.679 1.312 RESID 65 (A): CB 18.138 18.138 19.838 -1.700 RESID 65 (A): H 7.944 7.944 7.618 0.326 RESID 66 (I): N 115.954 115.954 119.385 -3.431 RESID 66 (I): HA 3.458 3.458 3.577 -0.119 RESID 66 (I): C 175.394 175.394 178.261 -2.867 RESID 66 (I): CA 63.608 63.608 63.710 -0.102 RESID 66 (I): CB 37.989 37.989 36.322 1.667 RESID 66 (I): H 7.358 7.358 8.211 -0.853 RESID 67 (L): N 111.268 111.268 117.068 -5.800 RESID 67 (L): HA 3.675 3.675 3.902 -0.227 RESID 67 (L): C 174.490 174.490 178.610 -4.120 RESID 67 (L): CA 56.567 56.567 56.569 -0.002 RESID 67 (L): CB 42.054 42.054 39.864 2.190 RESID 67 (L): H 7.743 7.743 7.693 0.050 RESID 68 (T): N 103.399 103.399 109.702 -6.303 RESID 68 (T): HA 4.023 4.023 4.241 -0.218 RESID 68 (T): C 178.796 178.796 173.151 5.645 RESID 68 (T): CA 61.672 61.672 61.549 0.123 RESID 68 (T): CB 69.052 69.052 68.875 0.177 RESID 68 (T): H 7.104 7.104 7.470 -0.366 RESID 69 (D): N 125.057 125.057 122.239 2.818 RESID 69 (D): HA 4.701 4.701 4.712 -0.011 RESID 69 (D): C 177.204 177.204 176.009 1.195 RESID 69 (D): CA 52.759 52.759 52.745 0.014 RESID 69 (D): CB 42.751 42.751 42.963 -0.212 RESID 69 (D): H 7.076 7.076 7.397 -0.321 RESID 70 (A): N 128.178 128.178 129.968 -1.790 RESID 70 (A): HA 3.897 3.897 4.057 -0.160 RESID 70 (A): C 171.909 171.909 178.974 -7.065 RESID 70 (A): CA 55.826 55.826 54.923 0.903 RESID 70 (A): CB 18.474 18.474 18.754 -0.280 RESID 70 (A): H 8.761 8.761 8.848 -0.087 RESID 71 (T): N 113.629 113.629 115.188 -1.559 RESID 71 (T): HA 3.981 3.981 4.056 -0.075 RESID 71 (T): C 175.038 175.038 176.585 -1.547 RESID 71 (T): CA 66.164 66.164 66.301 -0.137 RESID 71 (T): CB 68.319 68.319 68.960 -0.641 RESID 71 (T): H 7.957 7.957 8.210 -0.254 RESID 72 (K): N 122.501 122.501 121.312 1.189 RESID 72 (K): HA 3.810 3.810 4.077 -0.267 RESID 72 (K): C 173.814 173.814 178.996 -5.182 RESID 72 (K): CA 60.291 60.291 59.212 1.079 RESID 72 (K): CB 32.806 32.806 32.287 0.519 RESID 72 (K): H 8.309 8.309 8.663 -0.354 RESID 73 (R): N 120.595 120.595 118.659 1.936 RESID 73 (R): HA 3.603 3.603 4.115 -0.512 RESID 73 (R): C 174.477 174.477 177.975 -3.498 RESID 73 (R): CA 60.829 60.829 58.731 2.098 RESID 73 (R): H 9.258 9.258 8.131 1.127 RESID 74 (N): N 115.425 115.425 119.010 -3.585 RESID 74 (N): HA 4.431 4.431 4.478 -0.047 RESID 74 (N): C 174.296 174.296 177.691 -3.395 RESID 74 (N): CA 56.710 56.710 56.796 -0.086 RESID 74 (N): CB 38.730 38.730 38.435 0.295 RESID 74 (N): H 7.534 7.534 7.751 -0.217 RESID 75 (I): N 119.020 119.020 118.120 0.900 RESID 75 (I): HA 3.633 3.633 3.912 -0.279 RESID 75 (I): C 174.667 174.667 177.088 -2.421 RESID 75 (I): CA 65.505 65.505 63.106 2.399 RESID 75 (I): CB 38.225 38.225 36.128 2.097 RESID 75 (I): H 7.656 7.656 8.106 -0.450 RESID 76 (Y): N 121.913 121.913 121.752 0.161 RESID 76 (Y): HA 4.015 4.015 4.057 -0.042 RESID 76 (Y): C 173.323 173.323 177.162 -3.839 RESID 76 (Y): CA 61.547 61.547 61.927 -0.380 RESID 76 (Y): CB 38.753 38.753 38.045 0.707 RESID 76 (Y): H 8.894 8.894 7.971 0.923 RESID 77 (D): N 120.151 120.151 117.140 3.011 RESID 77 (D): HA 4.337 4.337 4.245 0.092 RESID 77 (D): C 174.321 174.321 177.622 -3.301 RESID 77 (D): CA 56.919 56.919 55.806 1.113 RESID 77 (D): CB 39.985 39.985 41.311 -1.326 RESID 77 (D): H 9.151 9.151 7.787 1.364 RESID 78 (K): N 117.659 117.659 119.370 -1.711 RESID 78 (K): HA 3.927 3.927 3.901 0.026 RESID 78 (K): C 174.237 174.237 177.268 -3.031 RESID 78 (K): CA 58.413 58.413 58.227 0.186 RESID 78 (K): CB 33.642 33.642 32.564 1.078 RESID 78 (K): H 7.378 7.378 7.886 -0.508 RESID 79 (Y): N 115.151 115.151 115.209 -0.058 RESID 79 (Y): HA 4.621 4.621 4.579 0.042 RESID 79 (Y): C 175.424 175.424 177.325 -1.901 RESID 79 (Y): CA 56.573 56.573 58.956 -2.383 RESID 79 (Y): H 8.505 8.505 8.367 0.138 RESID 80 (G): N 110.813 110.813 108.062 2.751 RESID 80 (G): C 177.481 177.481 174.947 2.534 RESID 80 (G): CA 45.545 45.545 46.220 -0.675 RESID 80 (G): H 8.222 8.222 8.515 -0.293 RESID 81 (S): N 117.578 117.578 115.868 1.710 RESID 81 (S): C 174.532 174.532 176.327 -1.795 RESID 81 (S): CA 61.579 61.579 58.809 2.770 RESID 81 (S): H 8.883 8.883 8.140 0.743 RESID 82 (L): N 123.998 123.998 122.403 1.595 RESID 82 (L): HA 4.271 4.271 4.585 -0.314 RESID 82 (L): C 173.400 173.400 178.646 -5.246 RESID 82 (L): CA 57.932 57.932 56.829 1.103 RESID 82 (L): CB 41.387 41.387 41.932 -0.545 RESID 82 (L): H 8.920 8.920 8.055 0.865 RESID 83 (G): N 105.677 105.677 106.724 -1.047 RESID 83 (G): C 177.230 177.230 176.333 0.897 RESID 83 (G): CA 47.648 47.648 47.917 -0.270 RESID 83 (G): H 7.565 7.565 9.175 -1.610 RESID 84 (L): N 119.542 119.542 121.324 -1.782 RESID 84 (L): HA 4.059 4.059 4.219 -0.160 RESID 84 (L): C 173.036 173.036 177.697 -4.661 RESID 84 (L): CA 57.433 57.433 56.876 0.557 RESID 84 (L): H 7.495 7.495 7.803 -0.308 RESID 85 (Y): N 121.424 121.424 117.609 3.815 RESID 85 (Y): HA 4.258 4.258 4.462 -0.204 RESID 85 (Y): CA 60.970 60.970 59.952 1.018 RESID 85 (Y): CB 38.308 38.308 38.755 -0.447 RESID 85 (Y): H 7.894 7.894 7.763 0.131 RESID 86 (V): N 120.088 120.088 119.960 0.128 RESID 86 (V): HA 3.276 3.276 3.102 0.174 RESID 86 (V): C 174.300 174.300 177.291 -2.991 RESID 86 (V): CA 66.309 66.309 64.073 2.236 RESID 86 (V): CB 31.674 31.674 31.273 0.401 RESID 86 (V): H 8.402 8.402 8.069 0.333 RESID 87 (A): N 121.800 121.800 120.781 1.019 RESID 87 (A): HA 3.737 3.737 4.143 -0.406 RESID 87 (A): C 172.312 172.312 178.861 -6.549 RESID 87 (A): CA 54.443 54.443 54.705 -0.262 RESID 87 (A): CB 18.401 18.401 18.312 0.089 RESID 87 (A): H 8.317 8.317 7.735 0.582 RESID 88 (E): N 118.012 118.012 117.754 0.258 RESID 88 (E): HA 3.875 3.875 3.931 -0.056 RESID 88 (E): C 174.071 174.071 178.954 -4.883 RESID 88 (E): CA 58.766 58.766 58.998 -0.232 RESID 88 (E): CB 29.549 29.549 29.621 -0.072 RESID 88 (E): H 7.777 7.777 7.558 0.219 RESID 89 (Q): N 116.164 116.164 116.824 -0.660 RESID 89 (Q): HA 3.711 3.711 4.070 -0.359 RESID 89 (Q): C 174.572 174.572 177.645 -3.073 RESID 89 (Q): CA 57.045 57.045 57.706 -0.661 RESID 89 (Q): CB 28.664 28.664 28.687 -0.023 RESID 89 (Q): H 7.704 7.704 7.678 0.026 RESID 90 (F): N 114.734 114.734 119.170 -4.436 RESID 90 (F): HA 4.710 4.710 4.467 0.243 RESID 90 (F): C 175.715 175.715 176.022 -0.307 RESID 90 (F): CA 57.405 57.405 59.299 -1.894 RESID 90 (F): CB 40.203 40.203 39.909 0.294 RESID 90 (F): H 8.241 8.241 8.093 0.148 RESID 91 (G): N 111.234 111.234 106.222 5.012 RESID 91 (G): C 176.788 176.788 174.295 2.493 RESID 91 (G): CA 45.170 45.170 44.656 0.514 RESID 91 (G): H 7.668 7.668 7.304 0.364 RESID 92 (E): N 123.392 123.392 124.057 -0.665 RESID 92 (E): HA 3.842 3.842 3.873 -0.031 RESID 92 (E): C 174.798 174.798 177.807 -3.009 RESID 92 (E): CA 59.258 59.258 59.880 -0.622 RESID 92 (E): CB 29.618 29.618 29.729 -0.111 RESID 92 (E): H 8.793 8.793 8.835 -0.042 RESID 93 (E): N 118.621 118.621 116.524 2.097 RESID 93 (E): HA 4.185 4.185 4.155 0.030 RESID 93 (E): C 175.143 175.143 177.356 -2.213 RESID 93 (E): CA 57.885 57.885 58.068 -0.183 RESID 93 (E): CB 29.067 29.067 28.928 0.139 RESID 93 (E): H 9.356 9.356 8.708 0.648 RESID 94 (N): N 116.563 116.563 118.150 -1.587 RESID 94 (N): HA 4.911 4.911 4.826 0.085 RESID 94 (N): C 176.192 176.192 177.665 -1.473 RESID 94 (N): CA 53.311 53.311 54.611 -1.300 RESID 94 (N): CB 39.744 39.744 39.294 0.450 RESID 94 (N): H 7.881 7.881 7.708 0.173 RESID 95 (V): N 119.858 119.858 118.603 1.255 RESID 95 (V): HA 3.740 3.740 3.697 0.043 RESID 95 (V): C 175.715 175.715 176.899 -1.184 RESID 95 (V): CA 65.498 65.498 66.864 -1.366 RESID 95 (V): CB 31.966 31.966 30.639 1.327 RESID 95 (V): H 7.405 7.405 8.489 -1.084 RESID 96 (N): N 116.409 116.409 117.340 -0.931 RESID 96 (N): HA 4.458 4.458 4.573 -0.115 RESID 96 (N): C 175.322 175.322 176.863 -1.541 RESID 96 (N): CA 55.718 55.718 55.681 0.037 RESID 96 (N): CB 38.216 38.216 38.324 -0.108 RESID 96 (N): H 8.356 8.356 8.117 0.239 RESID 97 (T): N 111.266 111.266 113.075 -1.809 RESID 97 (T): HA 3.993 3.993 4.095 -0.102 RESID 97 (T): C 177.418 177.418 175.883 1.535 RESID 97 (T): CA 63.604 63.604 65.471 -1.867 RESID 97 (T): CB 69.162 69.162 69.117 0.045 RESID 97 (T): H 7.575 7.575 8.403 -0.828 RESID 98 (Y): N 119.963 119.963 120.387 -0.424 RESID 98 (Y): HA 4.322 4.322 4.341 -0.019 RESID 98 (Y): CA 59.198 59.198 59.752 -0.554 RESID 98 (Y): CB 39.244 39.244 39.553 -0.309 RESID 98 (Y): H 7.480 7.480 7.803 -0.323 RESID 99 (F): HA 4.560 4.560 4.401 0.159 RESID 99 (F): C 177.317 177.317 176.034 1.283 RESID 99 (F): CA 57.993 57.993 58.370 -0.377 RESID 99 (F): CB 40.642 40.642 39.978 0.663 N HA C CA CB H RESID 3 (D): -0.596 -0.172 0.252 -0.220 0.011 0.055 RESID 4 (Q): -0.830 -0.411 0.405 1.224 -1.147 0.231 RESID 5 (R): 0.132 -0.270 -0.858 1.378 -0.470 -0.358 RESID 6 (Q): -0.765 -0.013 -1.123 0.122 -0.042 0.234 RESID 7 (R): -2.754 0.227 -2.600 -2.707 0.903 -0.678 RESID 8 (S): 4.150 -0.017 1.888 -2.227 1.061 -0.238 RESID 9 (L): 4.989 -0.329 -3.249 -0.878 1.492 0.644 RESID 10 (S): 0.702 0.280 1.943 -2.399 0.435 0.558 RESID 11 (T): -1.205 0.148 1.935 0.171 -0.843 0.698 RESID 12 (S): -3.820 0.216 0.629 -1.885 0.664 -0.533 RESID 13 (G): 2.555 ----- 4.434 0.222 ----- 0.352 RESID 14 (E): 2.442 -0.142 -1.136 0.094 0.401 0.133 RESID 15 (S): -1.465 ----- ----- ----- ----- -0.469 RESID 16 (L): -3.192 -0.239 -4.949 -0.921 1.202 -0.311 RESID 17 (Y): -3.757 -0.450 -5.131 -0.040 0.038 -1.265 RESID 18 (H): 0.746 0.046 ----- -0.694 -0.874 0.082 RESID 19 (V): 1.511 -0.142 -1.893 -0.197 -0.430 0.024 RESID 20 (L): -2.786 0.032 -1.205 -1.912 0.527 -0.868 RESID 21 (G): 3.270 ----- 2.953 0.621 ----- 0.388 RESID 22 (L): 3.137 -0.042 2.011 -0.494 3.068 0.366 RESID 23 (D): -0.141 -0.137 -0.895 -1.257 0.751 -0.494 RESID 24 (K): -3.689 -0.863 0.611 -0.313 0.959 -0.634 RESID 25 (N): -0.508 -0.285 1.881 0.042 -0.925 0.099 RESID 26 (A): -1.092 -0.034 -3.048 0.495 0.973 0.186 RESID 27 (T): -0.642 0.057 0.132 -0.327 -0.269 0.446 RESID 28 (S): -1.741 -0.133 -0.539 0.166 -0.605 0.195 RESID 29 (D): -0.514 0.034 -4.431 -0.461 0.538 -0.095 RESID 30 (D): 1.084 -0.155 -6.011 0.492 0.050 0.086 RESID 31 (I): 0.785 -0.172 -3.334 0.110 0.368 -0.096 RESID 32 (K): -0.907 -0.284 -6.283 0.975 -0.061 0.076 RESID 33 (K): -0.870 -0.108 -6.959 0.433 0.336 0.432 RESID 34 (S): -0.807 0.023 -0.868 -0.138 0.056 -0.110 RESID 35 (Y): -4.121 -0.274 -0.630 0.282 0.326 0.530 RESID 36 (R): -1.100 -0.120 -5.516 1.229 0.561 0.121 RESID 37 (K): -2.304 -0.022 -6.982 -0.025 0.553 -0.748 RESID 38 (L): 2.780 -0.309 -4.769 0.924 0.072 0.663 RESID 39 (A): -0.439 -0.018 -6.231 0.091 -1.307 0.797 RESID 40 (L): 0.626 0.037 -6.141 0.595 1.849 -0.570 RESID 41 (K): -3.258 0.056 -3.617 -0.231 0.639 -0.627 RESID 42 (Y): -0.097 -0.091 4.435 0.692 0.280 -0.004 RESID 43 (H): -1.191 -0.630 ----- 0.691 -0.095 -0.316 RESID 44 (P): ----- -0.084 -5.503 -0.381 0.026 ----- RESID 45 (D): 6.423 -0.101 -3.084 1.432 -0.677 2.285 RESID 46 (K): -1.582 0.160 0.057 -1.052 1.444 -0.700 RESID 47 (N): -2.405 0.071 -3.081 0.638 2.086 -0.066 RESID 48 (P): ----- -0.159 -1.882 1.781 -0.826 ----- RESID 49 (D): 0.443 -0.048 1.536 -0.902 -0.300 0.316 RESID 50 (N): -4.993 0.471 3.613 -2.011 1.210 -1.036 RESID 51 (P): ----- -0.188 -4.114 1.292 0.062 ----- RESID 52 (E): -2.712 0.170 -4.995 -1.177 -0.244 -0.677 RESID 53 (A): 1.157 -0.077 -5.821 0.145 -0.398 -0.141 RESID 54 (A): -1.235 -0.019 -8.232 0.582 -0.600 -0.434 RESID 55 (D): 0.892 0.069 -5.557 -0.119 -0.334 -0.439 RESID 56 (K): -0.322 -0.090 -5.068 -0.065 -0.620 -0.186 RESID 57 (F): -0.258 -0.134 -3.003 1.862 0.453 0.527 RESID 58 (K): -0.696 0.288 -5.602 -0.200 -0.139 -0.367 RESID 59 (E): 1.075 -0.068 -7.207 0.434 0.534 -0.236 RESID 60 (I): -2.237 -0.048 -3.795 -0.764 0.573 -0.326 RESID 61 (N): 3.130 -0.179 -2.927 0.867 -0.093 -0.440 RESID 62 (N): 0.753 -0.225 -0.773 0.820 0.134 0.153 RESID 63 (A): -3.465 -0.157 -5.754 0.569 0.608 -0.481 RESID 64 (H): -2.943 -0.642 ----- 1.191 0.323 -0.329 RESID 65 (A): 1.609 -0.427 -6.716 1.312 -1.700 0.326 RESID 66 (I): -3.431 -0.119 -2.867 -0.102 1.667 -0.853 RESID 67 (L): -5.800 -0.227 -4.120 -0.002 2.190 0.050 RESID 68 (T): -6.303 -0.218 5.645 0.123 0.177 -0.366 RESID 69 (D): 2.818 -0.011 1.195 0.014 -0.212 -0.321 RESID 70 (A): -1.790 -0.160 -7.065 0.903 -0.280 -0.087 RESID 71 (T): -1.559 -0.075 -1.547 -0.137 -0.641 -0.254 RESID 72 (K): 1.189 -0.267 -5.182 1.079 0.519 -0.354 RESID 73 (R): 1.936 -0.512 -3.498 2.098 ----- 1.127 RESID 74 (N): -3.585 -0.047 -3.395 -0.086 0.295 -0.217 RESID 75 (I): 0.900 -0.279 -2.421 2.399 2.097 -0.450 RESID 76 (Y): 0.161 -0.042 -3.839 -0.380 0.707 0.923 RESID 77 (D): 3.011 0.092 -3.301 1.113 -1.326 1.364 RESID 78 (K): -1.711 0.026 -3.031 0.186 1.078 -0.508 RESID 79 (Y): -0.058 0.042 -1.901 -2.383 ----- 0.138 RESID 80 (G): 2.751 ----- 2.534 -0.675 ----- -0.293 RESID 81 (S): 1.710 ----- -1.795 2.770 ----- 0.743 RESID 82 (L): 1.595 -0.314 -5.246 1.103 -0.545 0.865 RESID 83 (G): -1.047 ----- 0.897 -0.270 ----- -1.610 RESID 84 (L): -1.782 -0.160 -4.661 0.557 ----- -0.308 RESID 85 (Y): 3.815 -0.204 ----- 1.018 -0.447 0.131 RESID 86 (V): 0.128 0.174 -2.991 2.236 0.401 0.333 RESID 87 (A): 1.019 -0.406 -6.549 -0.262 0.089 0.582 RESID 88 (E): 0.258 -0.056 -4.883 -0.232 -0.072 0.219 RESID 89 (Q): -0.660 -0.359 -3.073 -0.661 -0.023 0.026 RESID 90 (F): -4.436 0.243 -0.307 -1.894 0.294 0.148 RESID 91 (G): 5.012 ----- 2.493 0.514 ----- 0.364 RESID 92 (E): -0.665 -0.031 -3.009 -0.622 -0.111 -0.042 RESID 93 (E): 2.097 0.030 -2.213 -0.183 0.139 0.648 RESID 94 (N): -1.587 0.085 -1.473 -1.300 0.450 0.173 RESID 95 (V): 1.255 0.043 -1.184 -1.366 1.327 -1.084 RESID 96 (N): -0.931 -0.115 -1.541 0.037 -0.108 0.239 RESID 97 (T): -1.809 -0.102 1.535 -1.867 0.045 -0.828 RESID 98 (Y): -0.424 -0.019 ----- -0.554 -0.309 -0.323 RESID 99 (F): ----- 0.159 1.283 -0.377 0.663 ----- DATA CS_STAT_INFO N RMS: 2.436 ppm Count: 93 Average Difference: 0.333 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 101 Average Difference: 0.086 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 3.825 ppm Count: 92 Average Difference: 2.273 +/- 3.093 ppm DATA CS_STAT_INFO CA RMS: 1.078 ppm Count: 97 Average Difference: -0.043 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.868 ppm Count: 88 Average Difference: -0.217 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 93 Average Difference: 0.033 +/- 0.581 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.593 -0.302 RESID 2 (A): C 175.019 175.019 175.815 -0.796 RESID 2 (A): CA 52.571 52.571 51.092 1.479 RESID 2 (A): CB 19.119 19.119 19.125 -0.006 RESID 3 (D): N 120.192 120.192 121.490 -1.298 RESID 3 (D): HA 4.485 4.485 4.692 -0.207 RESID 3 (D): C 175.549 175.549 176.018 -0.469 RESID 3 (D): CA 54.252 54.252 53.273 0.979 RESID 3 (D): CB 41.232 41.232 42.369 -1.137 RESID 3 (D): H 8.336 8.336 8.421 -0.085 RESID 4 (Q): N 121.286 121.286 123.347 -2.061 RESID 4 (Q): HA 4.202 4.202 4.205 -0.003 RESID 4 (Q): C 175.579 175.579 176.382 -0.803 RESID 4 (Q): CA 56.326 56.326 56.869 -0.543 RESID 4 (Q): CB 29.117 29.117 29.158 -0.041 RESID 4 (Q): H 8.404 8.404 8.621 -0.217 RESID 5 (R): N 121.138 121.138 124.295 -3.157 RESID 5 (R): HA 4.164 4.164 4.133 0.031 RESID 5 (R): C 175.327 175.327 176.388 -1.061 RESID 5 (R): CA 56.776 56.776 57.087 -0.311 RESID 5 (R): CB 30.511 30.511 30.301 0.210 RESID 5 (R): H 8.281 8.281 8.760 -0.479 RESID 6 (Q): N 120.348 120.348 119.442 0.906 RESID 6 (Q): HA 4.189 4.189 4.502 -0.313 RESID 6 (Q): C 175.838 175.838 175.524 0.314 RESID 6 (Q): CA 56.208 56.208 54.700 1.508 RESID 6 (Q): CB 29.131 29.131 30.768 -1.637 RESID 6 (Q): H 8.253 8.253 7.931 0.322 RESID 7 (R): N 121.761 121.761 124.724 -2.963 RESID 7 (R): HA 4.241 4.241 4.232 0.009 RESID 7 (R): C 175.708 175.708 177.868 -2.160 RESID 7 (R): CA 56.336 56.336 57.991 -1.655 RESID 7 (R): CB 30.771 30.771 30.079 0.692 RESID 7 (R): H 8.211 8.211 8.678 -0.467 RESID 8 (S): N 116.450 116.450 114.008 2.442 RESID 8 (S): HA 4.384 4.384 4.300 0.084 RESID 8 (S): C 177.569 177.569 174.770 2.799 RESID 8 (S): CA 58.298 58.298 60.171 -1.873 RESID 8 (S): CB 63.786 63.786 62.271 1.515 RESID 8 (S): H 8.220 8.220 8.578 -0.358 RESID 9 (L): N 123.709 123.709 114.449 9.260 RESID 9 (L): HA 4.354 4.354 4.549 -0.195 RESID 9 (L): C 174.915 174.915 178.122 -3.207 RESID 9 (L): CA 54.976 54.976 55.506 -0.530 RESID 9 (L): CB 42.678 42.678 41.479 1.199 RESID 9 (L): H 8.091 8.091 7.311 0.780 RESID 10 (S): N 115.478 115.478 118.958 -3.480 RESID 10 (S): HA 4.561 4.561 4.207 0.354 RESID 10 (S): C 177.096 177.096 175.651 1.445 RESID 10 (S): CA 58.016 58.016 61.670 -3.654 RESID 10 (S): CB 64.062 64.062 63.077 0.985 RESID 10 (S): H 8.187 8.187 8.138 0.049 RESID 11 (T): N 114.393 114.393 115.015 -0.622 RESID 11 (T): HA 4.516 4.516 4.464 0.052 RESID 11 (T): C 177.232 177.232 174.334 2.898 RESID 11 (T): CA 61.740 61.740 61.375 0.365 RESID 11 (T): CB 69.478 69.478 69.047 0.431 RESID 11 (T): H 8.180 8.180 8.228 -0.048 RESID 12 (S): N 117.125 117.125 120.570 -3.445 RESID 12 (S): HA 4.391 4.391 4.370 0.021 RESID 12 (S): C 176.856 176.856 175.739 1.117 RESID 12 (S): CA 58.537 58.537 58.924 -0.387 RESID 12 (S): CB 63.915 63.915 63.612 0.303 RESID 12 (S): H 8.171 8.171 8.719 -0.548 RESID 13 (G): N 111.544 111.544 108.615 2.929 RESID 13 (G): C 178.243 178.243 173.770 4.473 RESID 13 (G): CA 45.480 45.480 44.978 0.502 RESID 13 (G): H 8.381 8.381 7.972 0.409 RESID 14 (E): N 119.223 119.223 118.425 0.798 RESID 14 (E): HA 4.440 4.440 4.566 -0.126 RESID 14 (E): C 174.876 174.876 175.752 -0.876 RESID 14 (E): CA 56.424 56.424 55.729 0.695 RESID 14 (E): CB 30.978 30.978 31.037 -0.059 RESID 14 (E): H 8.149 8.149 7.785 0.364 RESID 15 (S): N 117.752 117.752 119.004 -1.252 RESID 15 (S): H 8.437 8.437 9.169 -0.732 RESID 16 (L): N 121.072 121.072 120.920 0.152 RESID 16 (L): HA 3.861 3.861 4.077 -0.216 RESID 16 (L): C 174.423 174.423 178.900 -4.477 RESID 16 (L): CA 57.425 57.425 57.906 -0.480 RESID 16 (L): CB 41.676 41.676 41.058 0.618 RESID 16 (L): H 8.233 8.233 8.438 -0.205 RESID 17 (Y): N 111.961 111.961 116.291 -4.330 RESID 17 (Y): HA 3.662 3.662 4.055 -0.393 RESID 17 (Y): C 173.256 173.256 177.932 -4.676 RESID 17 (Y): CA 61.866 61.866 62.542 -0.676 RESID 17 (Y): CB 37.407 37.407 37.613 -0.206 RESID 17 (Y): H 6.929 6.929 7.801 -0.872 RESID 18 (H): N 119.254 119.254 118.424 0.830 RESID 18 (H): HA 4.439 4.439 4.379 0.060 RESID 18 (H): CA 58.914 58.914 59.129 -0.215 RESID 18 (H): CB 29.615 29.615 29.997 -0.383 RESID 18 (H): H 7.672 7.672 8.240 -0.568 RESID 19 (V): N 120.746 120.746 118.388 2.358 RESID 19 (V): HA 3.705 3.705 3.826 -0.121 RESID 19 (V): C 175.643 175.643 176.513 -0.870 RESID 19 (V): CA 65.533 65.533 65.660 -0.127 RESID 19 (V): CB 31.465 31.465 31.857 -0.392 RESID 19 (V): H 7.883 7.883 7.940 -0.057 RESID 20 (L): N 114.576 114.576 116.625 -2.049 RESID 20 (L): HA 4.361 4.361 4.395 -0.034 RESID 20 (L): C 175.746 175.746 176.672 -0.926 RESID 20 (L): CA 53.281 53.281 54.296 -1.015 RESID 20 (L): CB 42.900 42.900 42.230 0.670 RESID 20 (L): H 6.626 6.626 7.374 -0.748 RESID 21 (G): N 109.239 109.239 107.042 2.197 RESID 21 (G): C 177.637 177.637 174.654 2.983 RESID 21 (G): CA 46.283 46.283 45.831 0.452 RESID 21 (G): H 7.991 7.991 7.501 0.490 RESID 22 (L): N 119.495 119.495 114.389 5.106 RESID 22 (L): HA 4.767 4.767 4.943 -0.176 RESID 22 (L): C 177.306 177.306 175.576 1.730 RESID 22 (L): CA 52.882 52.882 52.560 0.322 RESID 22 (L): CB 45.907 45.907 44.203 1.704 RESID 22 (L): H 7.765 7.765 7.578 0.187 RESID 23 (D): N 118.518 118.518 118.251 0.267 RESID 23 (D): HA 4.589 4.589 5.174 -0.585 RESID 23 (D): C 176.597 176.597 177.780 -1.183 RESID 23 (D): CA 52.031 52.031 52.742 -0.711 RESID 23 (D): CB 43.481 43.481 43.454 0.027 RESID 23 (D): H 7.977 7.977 8.296 -0.319 RESID 24 (K): N 115.499 115.499 118.743 -3.244 RESID 24 (K): HA 2.152 2.152 2.527 -0.375 RESID 24 (K): C 176.231 176.231 176.152 0.079 RESID 24 (K): CA 57.067 57.067 58.155 -1.088 RESID 24 (K): CB 32.362 32.362 31.256 1.106 RESID 24 (K): H 7.811 7.811 8.375 -0.564 RESID 25 (N): N 115.622 115.622 115.049 0.573 RESID 25 (N): HA 4.525 4.525 4.733 -0.208 RESID 25 (N): C 176.698 176.698 175.313 1.385 RESID 25 (N): CA 52.873 52.873 52.889 -0.016 RESID 25 (N): CB 38.074 38.074 38.306 -0.232 RESID 25 (N): H 7.817 7.817 7.716 0.101 RESID 26 (A): N 122.970 122.970 123.855 -0.885 RESID 26 (A): HA 4.359 4.359 4.241 0.118 RESID 26 (A): C 173.847 173.847 176.524 -2.677 RESID 26 (A): CA 52.917 52.917 52.664 0.253 RESID 26 (A): CB 20.967 20.967 19.646 1.321 RESID 26 (A): H 7.646 7.646 7.623 0.023 RESID 27 (T): N 113.252 113.252 113.149 0.103 RESID 27 (T): HA 4.657 4.657 4.617 0.040 RESID 27 (T): C 175.986 175.986 176.092 -0.106 RESID 27 (T): CA 60.427 60.427 60.509 -0.082 RESID 27 (T): CB 71.702 71.702 71.362 0.340 RESID 27 (T): H 9.089 9.089 8.182 0.907 RESID 28 (S): N 115.961 115.961 118.073 -2.112 RESID 28 (S): HA 3.930 3.930 4.028 -0.098 RESID 28 (S): C 175.440 175.440 176.032 -0.592 RESID 28 (S): CA 62.515 62.515 62.297 0.218 RESID 28 (S): CB 62.713 62.713 62.929 -0.216 RESID 28 (S): H 9.095 9.095 8.844 0.251 RESID 29 (D): N 119.797 119.797 123.354 -3.557 RESID 29 (D): HA 4.403 4.403 4.376 0.027 RESID 29 (D): C 173.862 173.862 178.317 -4.455 RESID 29 (D): CA 57.783 57.783 58.363 -0.580 RESID 29 (D): CB 41.051 41.051 40.501 0.550 RESID 29 (D): H 8.122 8.122 8.528 -0.406 RESID 30 (D): N 120.847 120.847 119.858 0.989 RESID 30 (D): HA 4.347 4.347 4.508 -0.161 RESID 30 (D): C 172.627 172.627 178.767 -6.140 RESID 30 (D): CA 57.689 57.689 57.835 -0.146 RESID 30 (D): CB 40.982 40.982 40.950 0.032 RESID 30 (D): H 7.851 7.851 7.703 0.148 RESID 31 (I): N 121.776 121.776 120.911 0.865 RESID 31 (I): HA 3.516 3.516 3.626 -0.110 RESID 31 (I): C 174.709 174.709 177.964 -3.255 RESID 31 (I): CA 65.486 65.486 66.063 -0.577 RESID 31 (I): CB 38.241 38.241 37.944 0.297 RESID 31 (I): H 8.122 8.122 8.448 -0.326 RESID 32 (K): N 119.510 119.510 120.175 -0.665 RESID 32 (K): HA 4.077 4.077 4.393 -0.316 RESID 32 (K): C 172.959 172.959 179.238 -6.279 RESID 32 (K): CA 60.835 60.835 59.910 0.925 RESID 32 (K): CB 32.504 32.504 32.580 -0.076 RESID 32 (K): H 8.172 8.172 8.293 -0.121 RESID 33 (K): N 119.042 119.042 120.327 -1.285 RESID 33 (K): HA 3.968 3.968 4.059 -0.091 RESID 33 (K): C 172.323 172.323 179.167 -6.844 RESID 33 (K): CA 60.006 60.006 59.690 0.316 RESID 33 (K): CB 32.713 32.713 32.371 0.342 RESID 33 (K): H 8.342 8.342 8.129 0.213 RESID 34 (S): N 115.060 115.060 116.030 -0.970 RESID 34 (S): HA 4.260 4.260 4.193 0.067 RESID 34 (S): C 175.503 175.503 176.427 -0.924 RESID 34 (S): CA 61.734 61.734 62.038 -0.304 RESID 34 (S): CB 63.088 63.088 63.014 0.074 RESID 34 (S): H 8.161 8.161 8.234 -0.073 RESID 35 (Y): N 119.241 119.241 122.946 -3.705 RESID 35 (Y): HA 3.874 3.874 4.135 -0.261 RESID 35 (Y): C 176.352 176.352 177.043 -0.691 RESID 35 (Y): CA 61.869 61.869 61.435 0.434 RESID 35 (Y): CB 38.790 38.790 38.404 0.386 RESID 35 (Y): H 8.499 8.499 8.013 0.486 RESID 36 (R): N 116.674 116.674 117.806 -1.132 RESID 36 (R): HA 3.453 3.453 3.511 -0.058 RESID 36 (R): C 173.135 173.135 178.631 -5.496 RESID 36 (R): CA 59.610 59.610 58.349 1.262 RESID 36 (R): CB 29.879 29.879 29.268 0.611 RESID 36 (R): H 7.967 7.967 7.865 0.102 RESID 37 (K): N 116.974 116.974 119.349 -2.375 RESID 37 (K): HA 3.970 3.970 3.987 -0.017 RESID 37 (K): C 172.489 172.489 179.673 -7.184 RESID 37 (K): CA 59.377 59.377 59.398 -0.021 RESID 37 (K): CB 32.757 32.757 32.233 0.523 RESID 37 (K): H 7.275 7.275 8.046 -0.771 RESID 38 (L): N 120.978 120.978 118.623 2.355 RESID 38 (L): HA 4.023 4.023 4.321 -0.298 RESID 38 (L): C 173.557 173.557 178.315 -4.758 RESID 38 (L): CA 57.404 57.404 56.515 0.889 RESID 38 (L): CB 42.368 42.368 42.196 0.172 RESID 38 (L): H 8.268 8.268 7.775 0.493 RESID 39 (A): N 122.700 122.700 123.203 -0.503 RESID 39 (A): HA 3.885 3.885 3.769 0.116 RESID 39 (A): C 172.721 172.721 179.033 -6.312 RESID 39 (A): CA 55.440 55.440 55.358 0.082 RESID 39 (A): CB 16.950 16.950 18.244 -1.294 RESID 39 (A): H 9.043 9.043 8.350 0.693 RESID 40 (L): N 114.462 114.462 114.106 0.356 RESID 40 (L): HA 4.032 4.032 3.891 0.141 RESID 40 (L): C 173.110 173.110 179.135 -6.025 RESID 40 (L): CA 57.309 57.309 56.636 0.673 RESID 40 (L): CB 42.034 42.034 40.053 1.981 RESID 40 (L): H 6.862 6.862 7.379 -0.517 RESID 41 (K): N 118.126 118.126 121.969 -3.843 RESID 41 (K): HA 3.842 3.842 3.824 0.018 RESID 41 (K): C 173.695 173.695 177.776 -4.081 RESID 41 (K): CA 58.742 58.742 58.979 -0.237 RESID 41 (K): CB 32.987 32.987 32.399 0.588 RESID 41 (K): H 7.135 7.135 7.597 -0.462 RESID 42 (Y): N 113.902 113.902 114.071 -0.169 RESID 42 (Y): HA 4.490 4.490 4.592 -0.102 RESID 42 (Y): C 178.884 178.884 174.326 4.558 RESID 42 (Y): CA 58.013 58.013 56.904 1.109 RESID 42 (Y): CB 38.510 38.510 37.856 0.654 RESID 42 (Y): H 7.756 7.756 8.047 -0.291 RESID 43 (H): N 120.909 120.909 122.515 -1.606 RESID 43 (H): HA 3.472 3.472 4.095 -0.623 RESID 43 (H): CA 56.899 56.899 55.887 1.012 RESID 43 (H): CB 31.125 31.125 31.287 -0.162 RESID 43 (H): H 7.134 7.134 7.480 -0.346 RESID 44 (P): HA 3.998 3.998 4.186 -0.188 RESID 44 (P): C 172.774 172.774 177.955 -5.181 RESID 44 (P): CA 65.605 65.605 65.716 -0.111 RESID 44 (P): CB 31.610 31.610 31.687 -0.077 RESID 45 (D): N 121.379 121.379 116.324 5.055 RESID 45 (D): HA 4.357 4.357 4.617 -0.260 RESID 45 (D): C 173.968 173.968 177.036 -3.068 RESID 45 (D): CA 56.771 56.771 55.441 1.330 RESID 45 (D): CB 40.123 40.123 40.356 -0.233 RESID 45 (D): H 10.727 10.727 8.294 2.433 RESID 46 (K): N 115.902 115.902 118.095 -2.193 RESID 46 (K): HA 4.358 4.358 4.337 0.021 RESID 46 (K): C 176.450 176.450 176.031 0.419 RESID 46 (K): CA 54.774 54.774 56.319 -1.545 RESID 46 (K): CB 33.189 33.189 32.798 0.391 RESID 46 (K): H 7.475 7.475 8.193 -0.718 RESID 47 (N): N 117.709 117.709 119.975 -2.266 RESID 47 (N): HA 5.150 5.150 5.043 0.107 RESID 47 (N): C 170.657 170.657 173.828 -3.171 RESID 47 (N): CA 51.540 51.540 51.015 0.525 RESID 47 (N): CB 41.556 41.556 39.467 2.089 RESID 47 (N): H 7.410 7.410 7.564 -0.154 RESID 48 (P): HA 4.366 4.366 4.483 -0.117 RESID 48 (P): C 174.739 174.739 176.446 -1.707 RESID 48 (P): CA 64.112 64.112 62.363 1.749 RESID 48 (P): CB 31.524 31.524 32.386 -0.862 RESID 49 (D): N 117.619 117.619 117.134 0.485 RESID 49 (D): HA 4.377 4.377 4.514 -0.137 RESID 49 (D): C 177.335 177.335 176.096 1.239 RESID 49 (D): CA 54.585 54.585 55.100 -0.515 RESID 49 (D): CB 40.254 40.254 40.956 -0.702 RESID 49 (D): H 8.679 8.679 8.296 0.383 RESID 50 (N): N 114.537 114.537 118.401 -3.864 RESID 50 (N): HA 5.200 5.200 4.731 0.469 RESID 50 (N): C 178.245 178.245 174.421 3.824 RESID 50 (N): CA 50.135 50.135 52.204 -2.069 RESID 50 (N): CB 39.576 39.576 38.709 0.867 RESID 50 (N): H 7.341 7.341 8.274 -0.933 RESID 51 (P): HA 4.364 4.364 4.545 -0.181 RESID 51 (P): C 173.714 173.714 177.800 -4.086 RESID 51 (P): CA 64.618 64.618 63.312 1.306 RESID 51 (P): CB 32.101 32.101 32.019 0.083 RESID 52 (E): N 118.597 118.597 121.630 -3.033 RESID 52 (E): HA 4.188 4.188 3.979 0.209 RESID 52 (E): C 173.216 173.216 178.230 -5.014 RESID 52 (E): CA 58.950 58.950 60.101 -1.151 RESID 52 (E): CB 29.199 29.199 29.417 -0.218 RESID 52 (E): H 8.048 8.048 8.713 -0.665 RESID 53 (A): N 122.149 122.149 121.127 1.022 RESID 53 (A): HA 3.974 3.974 4.367 -0.393 RESID 53 (A): C 173.485 173.485 179.504 -6.019 RESID 53 (A): CA 55.071 55.071 55.074 -0.003 RESID 53 (A): CB 17.777 17.777 18.168 -0.391 RESID 53 (A): H 7.606 7.606 8.059 -0.453 RESID 54 (A): N 119.475 119.475 121.443 -1.968 RESID 54 (A): HA 4.227 4.227 4.239 -0.012 RESID 54 (A): C 171.125 171.125 179.441 -8.316 RESID 54 (A): CA 55.171 55.171 54.796 0.375 RESID 54 (A): CB 17.847 17.847 18.579 -0.732 RESID 54 (A): H 7.680 7.680 8.203 -0.523 RESID 55 (D): N 120.134 120.134 119.188 0.946 RESID 55 (D): HA 4.421 4.421 4.400 0.021 RESID 55 (D): C 173.088 173.088 178.692 -5.604 RESID 55 (D): CA 57.406 57.406 57.607 -0.201 RESID 55 (D): CB 40.329 40.329 40.866 -0.537 RESID 55 (D): H 7.983 7.983 8.310 -0.327 RESID 56 (K): N 120.915 120.915 120.191 0.724 RESID 56 (K): HA 3.910 3.910 3.884 0.026 RESID 56 (K): C 173.210 173.210 178.832 -5.622 RESID 56 (K): CA 58.481 58.481 58.867 -0.386 RESID 56 (K): CB 30.908 30.908 31.655 -0.747 RESID 56 (K): H 7.758 7.758 8.264 -0.506 RESID 57 (F): N 120.024 120.024 120.116 -0.092 RESID 57 (F): HA 4.005 4.005 4.133 -0.128 RESID 57 (F): C 174.430 174.430 177.235 -2.805 RESID 57 (F): CA 61.540 61.540 59.469 2.071 RESID 57 (F): CB 39.088 39.088 38.543 0.545 RESID 57 (F): H 8.861 8.861 8.677 0.184 RESID 58 (K): N 119.306 119.306 119.919 -0.613 RESID 58 (K): HA 3.953 3.953 3.658 0.295 RESID 58 (K): C 172.875 172.875 178.579 -5.704 RESID 58 (K): CA 59.861 59.861 59.985 -0.124 RESID 58 (K): CB 32.309 32.309 32.365 -0.056 RESID 58 (K): H 7.846 7.846 8.154 -0.308 RESID 59 (E): N 119.732 119.732 118.162 1.570 RESID 59 (E): HA 4.049 4.049 4.098 -0.049 RESID 59 (E): C 171.935 171.935 179.138 -7.203 RESID 59 (E): CA 59.473 59.473 59.019 0.454 RESID 59 (E): CB 29.827 29.827 29.219 0.608 RESID 59 (E): H 7.732 7.732 8.268 -0.536 RESID 60 (I): N 119.074 119.074 121.651 -2.577 RESID 60 (I): HA 3.688 3.688 3.722 -0.034 RESID 60 (I): C 174.424 174.424 178.230 -3.806 RESID 60 (I): CA 65.274 65.274 65.968 -0.694 RESID 60 (I): CB 38.447 38.447 37.938 0.509 RESID 60 (I): H 8.429 8.429 8.420 0.009 RESID 61 (N): N 120.038 120.038 117.034 3.004 RESID 61 (N): HA 4.301 4.301 4.453 -0.152 RESID 61 (N): C 174.271 174.271 177.221 -2.950 RESID 61 (N): CA 56.556 56.556 55.675 0.881 RESID 61 (N): CB 38.283 38.283 38.407 -0.124 RESID 61 (N): H 8.025 8.025 8.633 -0.608 RESID 62 (N): N 119.502 119.502 118.602 0.900 RESID 62 (N): HA 4.310 4.310 4.560 -0.250 RESID 62 (N): C 176.042 176.042 177.044 -1.002 RESID 62 (N): CA 56.548 56.548 55.570 0.978 RESID 62 (N): CB 38.721 38.721 38.651 0.070 RESID 62 (N): H 8.042 8.042 8.032 0.010 RESID 63 (A): N 119.769 119.769 123.043 -3.274 RESID 63 (A): HA 3.686 3.686 3.790 -0.104 RESID 63 (A): C 173.564 173.564 179.255 -5.691 RESID 63 (A): CA 55.540 55.540 54.918 0.622 RESID 63 (A): CB 18.506 18.506 17.857 0.649 RESID 63 (A): H 7.944 7.944 8.292 -0.348 RESID 64 (H): N 115.292 115.292 117.996 -2.704 RESID 64 (H): HA 3.527 3.527 4.115 -0.588 RESID 64 (H): CA 60.384 60.384 59.234 1.150 RESID 64 (H): CB 29.935 29.935 29.426 0.509 RESID 64 (H): H 8.055 8.055 8.160 -0.105 RESID 65 (A): N 122.093 122.093 120.885 1.208 RESID 65 (A): HA 3.506 3.506 3.999 -0.493 RESID 65 (A): C 172.454 172.454 178.813 -6.359 RESID 65 (A): CA 54.991 54.991 53.242 1.749 RESID 65 (A): CB 18.138 18.138 19.554 -1.416 RESID 65 (A): H 7.944 7.944 7.710 0.234 RESID 66 (I): N 115.954 115.954 117.722 -1.768 RESID 66 (I): HA 3.458 3.458 3.684 -0.226 RESID 66 (I): C 175.394 175.394 177.993 -2.599 RESID 66 (I): CA 63.608 63.608 62.407 1.201 RESID 66 (I): CB 37.989 37.989 37.073 0.916 RESID 66 (I): H 7.358 7.358 7.708 -0.350 RESID 67 (L): N 111.268 111.268 117.687 -6.419 RESID 67 (L): HA 3.675 3.675 3.975 -0.300 RESID 67 (L): C 174.490 174.490 178.712 -4.222 RESID 67 (L): CA 56.567 56.567 56.622 -0.055 RESID 67 (L): CB 42.054 42.054 39.922 2.132 RESID 67 (L): H 7.743 7.743 7.745 -0.002 RESID 68 (T): N 103.399 103.399 109.617 -6.218 RESID 68 (T): HA 4.023 4.023 4.294 -0.271 RESID 68 (T): C 178.796 178.796 173.621 5.175 RESID 68 (T): CA 61.672 61.672 61.498 0.174 RESID 68 (T): CB 69.052 69.052 68.768 0.284 RESID 68 (T): H 7.104 7.104 7.731 -0.627 RESID 69 (D): N 125.057 125.057 122.160 2.897 RESID 69 (D): HA 4.701 4.701 4.798 -0.097 RESID 69 (D): C 177.204 177.204 175.814 1.390 RESID 69 (D): CA 52.759 52.759 52.526 0.233 RESID 69 (D): CB 42.751 42.751 43.336 -0.585 RESID 69 (D): H 7.076 7.076 7.513 -0.437 RESID 70 (A): N 128.178 128.178 128.741 -0.563 RESID 70 (A): HA 3.897 3.897 4.031 -0.134 RESID 70 (A): C 171.909 171.909 178.887 -6.978 RESID 70 (A): CA 55.826 55.826 55.301 0.525 RESID 70 (A): CB 18.474 18.474 18.783 -0.309 RESID 70 (A): H 8.761 8.761 8.749 0.012 RESID 71 (T): N 113.629 113.629 114.744 -1.115 RESID 71 (T): HA 3.981 3.981 4.041 -0.060 RESID 71 (T): C 175.038 175.038 176.736 -1.698 RESID 71 (T): CA 66.164 66.164 66.412 -0.248 RESID 71 (T): CB 68.319 68.319 68.787 -0.468 RESID 71 (T): H 7.957 7.957 7.839 0.118 RESID 72 (K): N 122.501 122.501 121.113 1.388 RESID 72 (K): HA 3.810 3.810 4.044 -0.234 RESID 72 (K): C 173.814 173.814 179.157 -5.343 RESID 72 (K): CA 60.291 60.291 59.778 0.513 RESID 72 (K): CB 32.806 32.806 32.258 0.548 RESID 72 (K): H 8.309 8.309 8.249 0.060 RESID 73 (R): N 120.595 120.595 118.660 1.935 RESID 73 (R): HA 3.603 3.603 4.132 -0.529 RESID 73 (R): C 174.477 174.477 177.853 -3.376 RESID 73 (R): CA 60.829 60.829 58.754 2.075 RESID 73 (R): H 9.258 9.258 8.152 1.106 RESID 74 (N): N 115.425 115.425 119.174 -3.749 RESID 74 (N): HA 4.431 4.431 4.527 -0.096 RESID 74 (N): C 174.296 174.296 178.069 -3.773 RESID 74 (N): CA 56.710 56.710 56.662 0.048 RESID 74 (N): CB 38.730 38.730 38.417 0.313 RESID 74 (N): H 7.534 7.534 7.771 -0.237 RESID 75 (I): N 119.020 119.020 118.644 0.376 RESID 75 (I): HA 3.633 3.633 3.888 -0.255 RESID 75 (I): C 174.667 174.667 177.131 -2.464 RESID 75 (I): CA 65.505 65.505 64.103 1.402 RESID 75 (I): CB 38.225 38.225 36.537 1.688 RESID 75 (I): H 7.656 7.656 8.419 -0.763 RESID 76 (Y): N 121.913 121.913 121.700 0.213 RESID 76 (Y): HA 4.015 4.015 4.115 -0.100 RESID 76 (Y): C 173.323 173.323 177.097 -3.774 RESID 76 (Y): CA 61.547 61.547 61.814 -0.267 RESID 76 (Y): CB 38.753 38.753 38.171 0.582 RESID 76 (Y): H 8.894 8.894 7.950 0.944 RESID 77 (D): N 120.151 120.151 117.901 2.250 RESID 77 (D): HA 4.337 4.337 4.289 0.048 RESID 77 (D): C 174.321 174.321 177.488 -3.167 RESID 77 (D): CA 56.919 56.919 55.797 1.122 RESID 77 (D): CB 39.985 39.985 41.161 -1.176 RESID 77 (D): H 9.151 9.151 7.850 1.301 RESID 78 (K): N 117.659 117.659 118.480 -0.821 RESID 78 (K): HA 3.927 3.927 4.043 -0.116 RESID 78 (K): C 174.237 174.237 177.387 -3.150 RESID 78 (K): CA 58.413 58.413 58.217 0.196 RESID 78 (K): CB 33.642 33.642 33.137 0.505 RESID 78 (K): H 7.378 7.378 7.666 -0.288 RESID 79 (Y): N 115.151 115.151 115.088 0.063 RESID 79 (Y): HA 4.621 4.621 4.544 0.077 RESID 79 (Y): C 175.424 175.424 176.665 -1.241 RESID 79 (Y): CA 56.573 56.573 59.106 -2.533 RESID 79 (Y): H 8.505 8.505 8.344 0.161 RESID 80 (G): N 110.813 110.813 107.075 3.738 RESID 80 (G): C 177.481 177.481 175.944 1.537 RESID 80 (G): CA 45.545 45.545 46.433 -0.888 RESID 80 (G): H 8.222 8.222 8.380 -0.158 RESID 81 (S): N 117.578 117.578 117.370 0.208 RESID 81 (S): C 174.532 174.532 176.468 -1.936 RESID 81 (S): CA 61.579 61.579 61.202 0.377 RESID 81 (S): H 8.883 8.883 8.574 0.309 RESID 82 (L): N 123.998 123.998 121.108 2.890 RESID 82 (L): HA 4.271 4.271 4.625 -0.354 RESID 82 (L): C 173.400 173.400 178.601 -5.201 RESID 82 (L): CA 57.932 57.932 56.841 1.091 RESID 82 (L): CB 41.387 41.387 41.660 -0.273 RESID 82 (L): H 8.920 8.920 8.043 0.877 RESID 83 (G): N 105.677 105.677 107.989 -2.312 RESID 83 (G): C 177.230 177.230 176.452 0.778 RESID 83 (G): CA 47.648 47.648 47.779 -0.131 RESID 83 (G): H 7.565 7.565 8.746 -1.181 RESID 84 (L): N 119.542 119.542 122.835 -3.293 RESID 84 (L): HA 4.059 4.059 4.200 -0.141 RESID 84 (L): C 173.036 173.036 177.956 -4.920 RESID 84 (L): CA 57.433 57.433 57.651 -0.218 RESID 84 (L): H 7.495 7.495 7.667 -0.172 RESID 85 (Y): N 121.424 121.424 118.104 3.320 RESID 85 (Y): HA 4.258 4.258 4.230 0.028 RESID 85 (Y): CA 60.970 60.970 61.251 -0.281 RESID 85 (Y): CB 38.308 38.308 37.780 0.528 RESID 85 (Y): H 7.894 7.894 7.703 0.191 RESID 86 (V): N 120.088 120.088 119.202 0.886 RESID 86 (V): HA 3.276 3.276 3.301 -0.025 RESID 86 (V): C 174.300 174.300 177.354 -3.054 RESID 86 (V): CA 66.309 66.309 64.891 1.417 RESID 86 (V): CB 31.674 31.674 31.628 0.046 RESID 86 (V): H 8.402 8.402 8.215 0.187 RESID 87 (A): N 121.800 121.800 122.678 -0.878 RESID 87 (A): HA 3.737 3.737 4.100 -0.363 RESID 87 (A): C 172.312 172.312 179.316 -7.004 RESID 87 (A): CA 54.443 54.443 55.004 -0.561 RESID 87 (A): CB 18.401 18.401 18.308 0.093 RESID 87 (A): H 8.317 8.317 8.033 0.284 RESID 88 (E): N 118.012 118.012 117.450 0.562 RESID 88 (E): HA 3.875 3.875 3.914 -0.039 RESID 88 (E): C 174.071 174.071 179.140 -5.069 RESID 88 (E): CA 58.766 58.766 58.959 -0.193 RESID 88 (E): CB 29.549 29.549 29.697 -0.148 RESID 88 (E): H 7.777 7.777 8.096 -0.319 RESID 89 (Q): N 116.164 116.164 116.225 -0.061 RESID 89 (Q): HA 3.711 3.711 4.083 -0.372 RESID 89 (Q): C 174.572 174.572 177.466 -2.894 RESID 89 (Q): CA 57.045 57.045 57.663 -0.618 RESID 89 (Q): CB 28.664 28.664 29.336 -0.672 RESID 89 (Q): H 7.704 7.704 7.610 0.094 RESID 90 (F): N 114.734 114.734 117.164 -2.430 RESID 90 (F): HA 4.710 4.710 4.617 0.093 RESID 90 (F): C 175.715 175.715 176.087 -0.372 RESID 90 (F): CA 57.405 57.405 59.118 -1.713 RESID 90 (F): CB 40.203 40.203 40.730 -0.527 RESID 90 (F): H 8.241 8.241 8.232 0.009 RESID 91 (G): N 111.234 111.234 107.591 3.643 RESID 91 (G): C 176.788 176.788 174.466 2.322 RESID 91 (G): CA 45.170 45.170 44.671 0.499 RESID 91 (G): H 7.668 7.668 7.465 0.203 RESID 92 (E): N 123.392 123.392 124.106 -0.714 RESID 92 (E): HA 3.842 3.842 3.866 -0.024 RESID 92 (E): C 174.798 174.798 177.757 -2.959 RESID 92 (E): CA 59.258 59.258 59.840 -0.582 RESID 92 (E): CB 29.618 29.618 29.758 -0.140 RESID 92 (E): H 8.793 8.793 8.836 -0.043 RESID 93 (E): N 118.621 118.621 116.212 2.409 RESID 93 (E): HA 4.185 4.185 4.171 0.014 RESID 93 (E): C 175.143 175.143 177.253 -2.110 RESID 93 (E): CA 57.885 57.885 57.945 -0.060 RESID 93 (E): CB 29.067 29.067 28.818 0.249 RESID 93 (E): H 9.356 9.356 8.685 0.671 RESID 94 (N): N 116.563 116.563 118.222 -1.659 RESID 94 (N): HA 4.911 4.911 4.777 0.134 RESID 94 (N): C 176.192 176.192 177.638 -1.446 RESID 94 (N): CA 53.311 53.311 54.705 -1.394 RESID 94 (N): CB 39.744 39.744 39.186 0.558 RESID 94 (N): H 7.881 7.881 7.707 0.174 RESID 95 (V): N 119.858 119.858 120.082 -0.224 RESID 95 (V): HA 3.740 3.740 3.762 -0.022 RESID 95 (V): C 175.715 175.715 176.933 -1.218 RESID 95 (V): CA 65.498 65.498 67.016 -1.518 RESID 95 (V): CB 31.966 31.966 30.638 1.328 RESID 95 (V): H 7.405 7.405 8.482 -1.077 RESID 96 (N): N 116.409 116.409 117.709 -1.300 RESID 96 (N): HA 4.458 4.458 4.496 -0.038 RESID 96 (N): C 175.322 175.322 176.711 -1.389 RESID 96 (N): CA 55.718 55.718 55.849 -0.131 RESID 96 (N): CB 38.216 38.216 38.151 0.065 RESID 96 (N): H 8.356 8.356 8.079 0.278 RESID 97 (T): N 111.266 111.266 114.466 -3.200 RESID 97 (T): HA 3.993 3.993 4.064 -0.071 RESID 97 (T): C 177.418 177.418 175.983 1.435 RESID 97 (T): CA 63.604 63.604 65.088 -1.484 RESID 97 (T): CB 69.162 69.162 68.955 0.207 RESID 97 (T): H 7.575 7.575 8.272 -0.697 RESID 98 (Y): N 119.963 119.963 117.664 2.299 RESID 98 (Y): HA 4.322 4.322 4.434 -0.112 RESID 98 (Y): CA 59.198 59.198 59.357 -0.159 RESID 98 (Y): CB 39.244 39.244 39.115 0.129 RESID 98 (Y): H 7.480 7.480 7.673 -0.193 RESID 99 (F): HA 4.560 4.560 4.459 0.101 RESID 99 (F): C 177.317 177.317 175.966 1.351 RESID 99 (F): CA 57.993 57.993 58.647 -0.654 RESID 99 (F): CB 40.642 40.642 39.875 0.767 N HA C CA CB H RESID 3 (D): -1.298 -0.207 -0.469 0.979 -1.137 -0.085 RESID 4 (Q): -2.061 -0.003 -0.803 -0.543 -0.041 -0.217 RESID 5 (R): -3.157 0.031 -1.061 -0.311 0.210 -0.479 RESID 6 (Q): 0.906 -0.313 0.314 1.508 -1.637 0.322 RESID 7 (R): -2.963 0.009 -2.160 -1.655 0.692 -0.467 RESID 8 (S): 2.442 0.084 2.799 -1.873 1.515 -0.358 RESID 9 (L): 9.260 -0.195 -3.207 -0.530 1.199 0.780 RESID 10 (S): -3.480 0.354 1.445 -3.654 0.985 0.049 RESID 11 (T): -0.622 0.052 2.898 0.365 0.431 -0.048 RESID 12 (S): -3.445 0.021 1.117 -0.387 0.303 -0.548 RESID 13 (G): 2.929 ----- 4.473 0.502 ----- 0.409 RESID 14 (E): 0.798 -0.126 -0.876 0.695 -0.059 0.364 RESID 15 (S): -1.252 ----- ----- ----- ----- -0.732 RESID 16 (L): 0.152 -0.216 -4.477 -0.480 0.618 -0.205 RESID 17 (Y): -4.330 -0.393 -4.676 -0.676 -0.206 -0.872 RESID 18 (H): 0.830 0.060 ----- -0.215 -0.383 -0.568 RESID 19 (V): 2.358 -0.121 -0.870 -0.127 -0.392 -0.057 RESID 20 (L): -2.049 -0.034 -0.926 -1.015 0.670 -0.748 RESID 21 (G): 2.197 ----- 2.983 0.452 ----- 0.490 RESID 22 (L): 5.106 -0.176 1.730 0.322 1.704 0.187 RESID 23 (D): 0.267 -0.585 -1.183 -0.711 0.027 -0.319 RESID 24 (K): -3.244 -0.375 0.079 -1.088 1.106 -0.564 RESID 25 (N): 0.573 -0.208 1.385 -0.016 -0.232 0.101 RESID 26 (A): -0.885 0.118 -2.677 0.253 1.321 0.023 RESID 27 (T): 0.103 0.040 -0.106 -0.082 0.340 0.907 RESID 28 (S): -2.112 -0.098 -0.592 0.218 -0.216 0.251 RESID 29 (D): -3.557 0.027 -4.455 -0.580 0.550 -0.406 RESID 30 (D): 0.989 -0.161 -6.140 -0.146 0.032 0.148 RESID 31 (I): 0.865 -0.110 -3.255 -0.577 0.297 -0.326 RESID 32 (K): -0.665 -0.316 -6.279 0.925 -0.076 -0.121 RESID 33 (K): -1.285 -0.091 -6.844 0.316 0.342 0.213 RESID 34 (S): -0.970 0.067 -0.924 -0.304 0.074 -0.073 RESID 35 (Y): -3.705 -0.261 -0.691 0.434 0.386 0.486 RESID 36 (R): -1.132 -0.058 -5.496 1.262 0.611 0.102 RESID 37 (K): -2.375 -0.017 -7.184 -0.021 0.523 -0.771 RESID 38 (L): 2.355 -0.298 -4.758 0.889 0.172 0.493 RESID 39 (A): -0.503 0.116 -6.312 0.082 -1.294 0.693 RESID 40 (L): 0.356 0.141 -6.025 0.673 1.981 -0.517 RESID 41 (K): -3.843 0.018 -4.081 -0.237 0.588 -0.462 RESID 42 (Y): -0.169 -0.102 4.558 1.109 0.654 -0.291 RESID 43 (H): -1.606 -0.623 ----- 1.012 -0.162 -0.346 RESID 44 (P): ----- -0.188 -5.181 -0.111 -0.077 ----- RESID 45 (D): 5.055 -0.260 -3.068 1.330 -0.233 2.433 RESID 46 (K): -2.193 0.021 0.419 -1.545 0.391 -0.718 RESID 47 (N): -2.266 0.107 -3.171 0.525 2.089 -0.154 RESID 48 (P): ----- -0.117 -1.707 1.749 -0.862 ----- RESID 49 (D): 0.485 -0.137 1.239 -0.515 -0.702 0.383 RESID 50 (N): -3.864 0.469 3.824 -2.069 0.867 -0.933 RESID 51 (P): ----- -0.181 -4.086 1.306 0.083 ----- RESID 52 (E): -3.033 0.209 -5.014 -1.151 -0.218 -0.665 RESID 53 (A): 1.022 -0.393 -6.019 -0.003 -0.391 -0.453 RESID 54 (A): -1.968 -0.012 -8.316 0.375 -0.732 -0.523 RESID 55 (D): 0.946 0.021 -5.604 -0.201 -0.537 -0.327 RESID 56 (K): 0.724 0.026 -5.622 -0.386 -0.747 -0.506 RESID 57 (F): -0.092 -0.128 -2.805 2.071 0.545 0.184 RESID 58 (K): -0.613 0.295 -5.704 -0.124 -0.056 -0.308 RESID 59 (E): 1.570 -0.049 -7.203 0.454 0.608 -0.536 RESID 60 (I): -2.577 -0.034 -3.806 -0.694 0.509 0.009 RESID 61 (N): 3.004 -0.152 -2.950 0.881 -0.124 -0.608 RESID 62 (N): 0.900 -0.250 -1.002 0.978 0.070 0.010 RESID 63 (A): -3.274 -0.104 -5.691 0.622 0.649 -0.348 RESID 64 (H): -2.704 -0.588 ----- 1.150 0.509 -0.105 RESID 65 (A): 1.208 -0.493 -6.359 1.749 -1.416 0.234 RESID 66 (I): -1.768 -0.226 -2.599 1.201 0.916 -0.350 RESID 67 (L): -6.419 -0.300 -4.222 -0.055 2.132 -0.002 RESID 68 (T): -6.218 -0.271 5.175 0.174 0.284 -0.627 RESID 69 (D): 2.897 -0.097 1.390 0.233 -0.585 -0.437 RESID 70 (A): -0.563 -0.134 -6.978 0.525 -0.309 0.012 RESID 71 (T): -1.115 -0.060 -1.698 -0.248 -0.468 0.118 RESID 72 (K): 1.388 -0.234 -5.343 0.513 0.548 0.060 RESID 73 (R): 1.935 -0.529 -3.376 2.075 ----- 1.106 RESID 74 (N): -3.749 -0.096 -3.773 0.048 0.313 -0.237 RESID 75 (I): 0.376 -0.255 -2.464 1.402 1.688 -0.763 RESID 76 (Y): 0.213 -0.100 -3.774 -0.267 0.582 0.944 RESID 77 (D): 2.250 0.048 -3.167 1.122 -1.176 1.301 RESID 78 (K): -0.821 -0.116 -3.150 0.196 0.505 -0.288 RESID 79 (Y): 0.063 0.077 -1.241 -2.533 ----- 0.161 RESID 80 (G): 3.738 ----- 1.537 -0.888 ----- -0.158 RESID 81 (S): 0.208 ----- -1.936 0.377 ----- 0.309 RESID 82 (L): 2.890 -0.354 -5.201 1.091 -0.273 0.877 RESID 83 (G): -2.312 ----- 0.778 -0.131 ----- -1.181 RESID 84 (L): -3.293 -0.141 -4.920 -0.218 ----- -0.172 RESID 85 (Y): 3.320 0.028 ----- -0.281 0.528 0.191 RESID 86 (V): 0.886 -0.025 -3.054 1.417 0.046 0.187 RESID 87 (A): -0.878 -0.363 -7.004 -0.561 0.093 0.284 RESID 88 (E): 0.562 -0.039 -5.069 -0.193 -0.148 -0.319 RESID 89 (Q): -0.061 -0.372 -2.894 -0.618 -0.672 0.094 RESID 90 (F): -2.430 0.093 -0.372 -1.713 -0.527 0.009 RESID 91 (G): 3.643 ----- 2.322 0.499 ----- 0.203 RESID 92 (E): -0.714 -0.024 -2.959 -0.582 -0.140 -0.043 RESID 93 (E): 2.409 0.014 -2.110 -0.060 0.249 0.671 RESID 94 (N): -1.659 0.134 -1.446 -1.394 0.558 0.174 RESID 95 (V): -0.224 -0.022 -1.218 -1.518 1.328 -1.077 RESID 96 (N): -1.300 -0.038 -1.389 -0.131 0.065 0.278 RESID 97 (T): -3.200 -0.071 1.435 -1.484 0.207 -0.697 RESID 98 (Y): 2.299 -0.112 ----- -0.159 0.129 -0.193 RESID 99 (F): ----- 0.101 1.351 -0.654 0.767 ----- DATA CS_STAT_INFO N RMS: 2.562 ppm Count: 93 Average Difference: 0.361 +/- 2.551 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 101 Average Difference: 0.088 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 3.820 ppm Count: 92 Average Difference: 2.269 +/- 3.090 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 97 Average Difference: -0.019 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.765 ppm Count: 88 Average Difference: -0.209 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 93 Average Difference: 0.065 +/- 0.550 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.351 -0.060 RESID 2 (A): C 175.019 175.019 176.688 -1.669 RESID 2 (A): CA 52.571 52.571 51.858 0.713 RESID 2 (A): CB 19.119 19.119 18.908 0.211 RESID 3 (D): N 120.192 120.192 123.012 -2.820 RESID 3 (D): HA 4.485 4.485 4.636 -0.151 RESID 3 (D): C 175.549 175.549 175.679 -0.130 RESID 3 (D): CA 54.252 54.252 54.168 0.084 RESID 3 (D): CB 41.232 41.232 41.667 -0.435 RESID 3 (D): H 8.336 8.336 8.442 -0.106 RESID 4 (Q): N 121.286 121.286 123.180 -1.894 RESID 4 (Q): HA 4.202 4.202 4.587 -0.385 RESID 4 (Q): C 175.579 175.579 175.679 -0.100 RESID 4 (Q): CA 56.326 56.326 54.718 1.608 RESID 4 (Q): CB 29.117 29.117 30.607 -1.490 RESID 4 (Q): H 8.404 8.404 8.334 0.070 RESID 5 (R): N 121.138 121.138 118.774 2.364 RESID 5 (R): HA 4.164 4.164 4.119 0.045 RESID 5 (R): C 175.327 175.327 176.955 -1.628 RESID 5 (R): CA 56.776 56.776 57.892 -1.116 RESID 5 (R): CB 30.511 30.511 30.645 -0.134 RESID 5 (R): H 8.281 8.281 8.636 -0.355 RESID 6 (Q): N 120.348 120.348 117.402 2.946 RESID 6 (Q): HA 4.189 4.189 4.510 -0.321 RESID 6 (Q): C 175.838 175.838 176.092 -0.254 RESID 6 (Q): CA 56.208 56.208 54.658 1.550 RESID 6 (Q): CB 29.131 29.131 30.360 -1.229 RESID 6 (Q): H 8.253 8.253 8.053 0.200 RESID 7 (R): N 121.761 121.761 123.696 -1.935 RESID 7 (R): HA 4.241 4.241 4.073 0.168 RESID 7 (R): C 175.708 175.708 177.970 -2.262 RESID 7 (R): CA 56.336 56.336 58.833 -2.497 RESID 7 (R): CB 30.771 30.771 29.884 0.887 RESID 7 (R): H 8.211 8.211 8.873 -0.662 RESID 8 (S): N 116.450 116.450 114.022 2.428 RESID 8 (S): HA 4.384 4.384 4.395 -0.011 RESID 8 (S): C 177.569 177.569 175.822 1.747 RESID 8 (S): CA 58.298 58.298 60.821 -2.523 RESID 8 (S): CB 63.786 63.786 62.780 1.006 RESID 8 (S): H 8.220 8.220 8.435 -0.215 RESID 9 (L): N 123.709 123.709 116.899 6.810 RESID 9 (L): HA 4.354 4.354 4.465 -0.111 RESID 9 (L): C 174.915 174.915 178.432 -3.517 RESID 9 (L): CA 54.976 54.976 56.395 -1.419 RESID 9 (L): CB 42.678 42.678 40.777 1.901 RESID 9 (L): H 8.091 8.091 7.865 0.226 RESID 10 (S): N 115.478 115.478 114.754 0.724 RESID 10 (S): HA 4.561 4.561 4.357 0.204 RESID 10 (S): C 177.096 177.096 174.734 2.362 RESID 10 (S): CA 58.016 58.016 61.137 -3.121 RESID 10 (S): CB 64.062 64.062 63.268 0.794 RESID 10 (S): H 8.187 8.187 7.759 0.428 RESID 11 (T): N 114.393 114.393 112.541 1.852 RESID 11 (T): HA 4.516 4.516 4.262 0.254 RESID 11 (T): C 177.232 177.232 174.042 3.190 RESID 11 (T): CA 61.740 61.740 61.369 0.371 RESID 11 (T): CB 69.478 69.478 68.933 0.545 RESID 11 (T): H 8.180 8.180 7.353 0.828 RESID 12 (S): N 117.125 117.125 120.781 -3.656 RESID 12 (S): HA 4.391 4.391 4.529 -0.138 RESID 12 (S): C 176.856 176.856 175.652 1.204 RESID 12 (S): CA 58.537 58.537 58.192 0.345 RESID 12 (S): CB 63.915 63.915 63.382 0.534 RESID 12 (S): H 8.171 8.171 8.626 -0.455 RESID 13 (G): N 111.544 111.544 109.543 2.001 RESID 13 (G): C 178.243 178.243 173.461 4.782 RESID 13 (G): CA 45.480 45.480 45.154 0.326 RESID 13 (G): H 8.381 8.381 8.194 0.187 RESID 14 (E): N 119.223 119.223 119.660 -0.437 RESID 14 (E): HA 4.440 4.440 4.733 -0.293 RESID 14 (E): C 174.876 174.876 175.615 -0.739 RESID 14 (E): CA 56.424 56.424 55.490 0.934 RESID 14 (E): CB 30.978 30.978 31.353 -0.375 RESID 14 (E): H 8.149 8.149 7.914 0.235 RESID 15 (S): N 117.752 117.752 116.624 1.128 RESID 15 (S): H 8.437 8.437 8.793 -0.356 RESID 16 (L): N 121.072 121.072 122.309 -1.237 RESID 16 (L): HA 3.861 3.861 4.082 -0.221 RESID 16 (L): C 174.423 174.423 179.109 -4.686 RESID 16 (L): CA 57.425 57.425 57.461 -0.036 RESID 16 (L): CB 41.676 41.676 40.847 0.829 RESID 16 (L): H 8.233 8.233 8.416 -0.183 RESID 17 (Y): N 111.961 111.961 114.480 -2.519 RESID 17 (Y): HA 3.662 3.662 4.116 -0.454 RESID 17 (Y): C 173.256 173.256 178.280 -5.024 RESID 17 (Y): CA 61.866 61.866 62.123 -0.257 RESID 17 (Y): CB 37.407 37.407 37.785 -0.378 RESID 17 (Y): H 6.929 6.929 8.107 -1.178 RESID 18 (H): N 119.254 119.254 118.840 0.414 RESID 18 (H): HA 4.439 4.439 4.437 0.002 RESID 18 (H): CA 58.914 58.914 58.985 -0.071 RESID 18 (H): CB 29.615 29.615 30.707 -1.092 RESID 18 (H): H 7.672 7.672 7.834 -0.162 RESID 19 (V): N 120.746 120.746 118.592 2.154 RESID 19 (V): HA 3.705 3.705 3.861 -0.156 RESID 19 (V): C 175.643 175.643 177.046 -1.403 RESID 19 (V): CA 65.533 65.533 65.191 0.342 RESID 19 (V): CB 31.465 31.465 31.974 -0.509 RESID 19 (V): H 7.883 7.883 7.723 0.160 RESID 20 (L): N 114.576 114.576 119.143 -4.567 RESID 20 (L): HA 4.361 4.361 4.459 -0.098 RESID 20 (L): C 175.746 175.746 176.804 -1.058 RESID 20 (L): CA 53.281 53.281 54.030 -0.749 RESID 20 (L): CB 42.900 42.900 42.354 0.546 RESID 20 (L): H 6.626 6.626 7.466 -0.840 RESID 21 (G): N 109.239 109.239 106.740 2.499 RESID 21 (G): C 177.637 177.637 174.214 3.423 RESID 21 (G): CA 46.283 46.283 45.770 0.513 RESID 21 (G): H 7.991 7.991 7.598 0.393 RESID 22 (L): N 119.495 119.495 115.898 3.597 RESID 22 (L): HA 4.767 4.767 4.913 -0.146 RESID 22 (L): C 177.306 177.306 174.985 2.321 RESID 22 (L): CA 52.882 52.882 53.261 -0.379 RESID 22 (L): CB 45.907 45.907 43.594 2.312 RESID 22 (L): H 7.765 7.765 7.449 0.316 RESID 23 (D): N 118.518 118.518 118.996 -0.478 RESID 23 (D): HA 4.589 4.589 4.853 -0.264 RESID 23 (D): C 176.597 176.597 177.552 -0.955 RESID 23 (D): CA 52.031 52.031 53.181 -1.150 RESID 23 (D): CB 43.481 43.481 42.160 1.321 RESID 23 (D): H 7.977 7.977 8.432 -0.456 RESID 24 (K): N 115.499 115.499 117.887 -2.388 RESID 24 (K): HA 2.152 2.152 3.314 -1.162 RESID 24 (K): C 176.231 176.231 175.557 0.674 RESID 24 (K): CA 57.067 57.067 57.771 -0.704 RESID 24 (K): CB 32.362 32.362 31.265 1.097 RESID 24 (K): H 7.811 7.811 8.536 -0.725 RESID 25 (N): N 115.622 115.622 116.632 -1.010 RESID 25 (N): HA 4.525 4.525 4.853 -0.328 RESID 25 (N): C 176.698 176.698 174.575 2.123 RESID 25 (N): CA 52.873 52.873 52.736 0.137 RESID 25 (N): CB 38.074 38.074 38.828 -0.754 RESID 25 (N): H 7.817 7.817 7.798 0.019 RESID 26 (A): N 122.970 122.970 124.126 -1.156 RESID 26 (A): HA 4.359 4.359 4.322 0.037 RESID 26 (A): C 173.847 173.847 176.138 -2.291 RESID 26 (A): CA 52.917 52.917 52.296 0.621 RESID 26 (A): CB 20.967 20.967 19.712 1.255 RESID 26 (A): H 7.646 7.646 7.489 0.157 RESID 27 (T): N 113.252 113.252 113.200 0.052 RESID 27 (T): HA 4.657 4.657 4.580 0.077 RESID 27 (T): C 175.986 175.986 176.054 -0.068 RESID 27 (T): CA 60.427 60.427 59.848 0.579 RESID 27 (T): CB 71.702 71.702 71.504 0.198 RESID 27 (T): H 9.089 9.089 8.157 0.932 RESID 28 (S): N 115.961 115.961 117.958 -1.997 RESID 28 (S): HA 3.930 3.930 4.051 -0.121 RESID 28 (S): C 175.440 175.440 176.057 -0.617 RESID 28 (S): CA 62.515 62.515 63.276 -0.761 RESID 28 (S): CB 62.713 62.713 63.224 -0.511 RESID 28 (S): H 9.095 9.095 8.852 0.243 RESID 29 (D): N 119.797 119.797 121.479 -1.682 RESID 29 (D): HA 4.403 4.403 4.463 -0.060 RESID 29 (D): C 173.862 173.862 178.187 -4.325 RESID 29 (D): CA 57.783 57.783 58.113 -0.330 RESID 29 (D): CB 41.051 41.051 40.552 0.499 RESID 29 (D): H 8.122 8.122 8.585 -0.463 RESID 30 (D): N 120.847 120.847 120.447 0.400 RESID 30 (D): HA 4.347 4.347 4.483 -0.136 RESID 30 (D): C 172.627 172.627 178.751 -6.124 RESID 30 (D): CA 57.689 57.689 57.828 -0.139 RESID 30 (D): CB 40.982 40.982 40.872 0.110 RESID 30 (D): H 7.851 7.851 7.728 0.123 RESID 31 (I): N 121.776 121.776 120.701 1.075 RESID 31 (I): HA 3.516 3.516 3.681 -0.165 RESID 31 (I): C 174.709 174.709 178.064 -3.355 RESID 31 (I): CA 65.486 65.486 65.562 -0.076 RESID 31 (I): CB 38.241 38.241 37.955 0.286 RESID 31 (I): H 8.122 8.122 8.322 -0.200 RESID 32 (K): N 119.510 119.510 119.982 -0.472 RESID 32 (K): HA 4.077 4.077 4.390 -0.313 RESID 32 (K): C 172.959 172.959 179.158 -6.199 RESID 32 (K): CA 60.835 60.835 59.536 1.299 RESID 32 (K): CB 32.504 32.504 32.652 -0.148 RESID 32 (K): H 8.172 8.172 8.178 -0.006 RESID 33 (K): N 119.042 119.042 120.510 -1.468 RESID 33 (K): HA 3.968 3.968 4.048 -0.080 RESID 33 (K): C 172.323 172.323 179.110 -6.787 RESID 33 (K): CA 60.006 60.006 59.644 0.362 RESID 33 (K): CB 32.713 32.713 32.441 0.272 RESID 33 (K): H 8.342 8.342 8.218 0.124 RESID 34 (S): N 115.060 115.060 115.689 -0.629 RESID 34 (S): HA 4.260 4.260 4.165 0.095 RESID 34 (S): C 175.503 175.503 176.395 -0.892 RESID 34 (S): CA 61.734 61.734 61.833 -0.099 RESID 34 (S): CB 63.088 63.088 62.994 0.094 RESID 34 (S): H 8.161 8.161 8.362 -0.201 RESID 35 (Y): N 119.241 119.241 122.355 -3.114 RESID 35 (Y): HA 3.874 3.874 4.113 -0.239 RESID 35 (Y): C 176.352 176.352 176.865 -0.513 RESID 35 (Y): CA 61.869 61.869 61.401 0.468 RESID 35 (Y): CB 38.790 38.790 38.206 0.584 RESID 35 (Y): H 8.499 8.499 8.023 0.476 RESID 36 (R): N 116.674 116.674 117.895 -1.221 RESID 36 (R): HA 3.453 3.453 3.522 -0.069 RESID 36 (R): C 173.135 173.135 178.441 -5.306 RESID 36 (R): CA 59.610 59.610 58.532 1.078 RESID 36 (R): CB 29.879 29.879 29.412 0.467 RESID 36 (R): H 7.967 7.967 7.740 0.227 RESID 37 (K): N 116.974 116.974 118.772 -1.798 RESID 37 (K): HA 3.970 3.970 3.978 -0.008 RESID 37 (K): C 172.489 172.489 179.516 -7.027 RESID 37 (K): CA 59.377 59.377 59.123 0.254 RESID 37 (K): CB 32.757 32.757 32.003 0.754 RESID 37 (K): H 7.275 7.275 7.754 -0.479 RESID 38 (L): N 120.978 120.978 118.721 2.257 RESID 38 (L): HA 4.023 4.023 4.342 -0.319 RESID 38 (L): C 173.557 173.557 178.423 -4.866 RESID 38 (L): CA 57.404 57.404 56.438 0.966 RESID 38 (L): CB 42.368 42.368 42.125 0.243 RESID 38 (L): H 8.268 8.268 7.627 0.641 RESID 39 (A): N 122.700 122.700 122.901 -0.201 RESID 39 (A): HA 3.885 3.885 3.844 0.041 RESID 39 (A): C 172.721 172.721 178.949 -6.228 RESID 39 (A): CA 55.440 55.440 55.274 0.166 RESID 39 (A): CB 16.950 16.950 18.266 -1.316 RESID 39 (A): H 9.043 9.043 8.184 0.859 RESID 40 (L): N 114.462 114.462 113.983 0.479 RESID 40 (L): HA 4.032 4.032 3.984 0.048 RESID 40 (L): C 173.110 173.110 179.112 -6.002 RESID 40 (L): CA 57.309 57.309 56.709 0.600 RESID 40 (L): CB 42.034 42.034 40.116 1.918 RESID 40 (L): H 6.862 6.862 7.571 -0.709 RESID 41 (K): N 118.126 118.126 121.616 -3.490 RESID 41 (K): HA 3.842 3.842 3.742 0.100 RESID 41 (K): C 173.695 173.695 177.537 -3.842 RESID 41 (K): CA 58.742 58.742 58.955 -0.213 RESID 41 (K): CB 32.987 32.987 32.245 0.742 RESID 41 (K): H 7.135 7.135 7.745 -0.610 RESID 42 (Y): N 113.902 113.902 113.666 0.236 RESID 42 (Y): HA 4.490 4.490 4.576 -0.086 RESID 42 (Y): C 178.884 178.884 174.654 4.230 RESID 42 (Y): CA 58.013 58.013 57.364 0.649 RESID 42 (Y): CB 38.510 38.510 38.172 0.338 RESID 42 (Y): H 7.756 7.756 7.816 -0.060 RESID 43 (H): N 120.909 120.909 122.647 -1.738 RESID 43 (H): HA 3.472 3.472 4.139 -0.667 RESID 43 (H): CA 56.899 56.899 56.180 0.719 RESID 43 (H): CB 31.125 31.125 31.331 -0.205 RESID 43 (H): H 7.134 7.134 7.623 -0.489 RESID 44 (P): HA 3.998 3.998 4.117 -0.119 RESID 44 (P): C 172.774 172.774 178.355 -5.581 RESID 44 (P): CA 65.605 65.605 65.910 -0.305 RESID 44 (P): CB 31.610 31.610 31.640 -0.030 RESID 45 (D): N 121.379 121.379 115.930 5.449 RESID 45 (D): HA 4.357 4.357 4.479 -0.122 RESID 45 (D): C 173.968 173.968 177.033 -3.065 RESID 45 (D): CA 56.771 56.771 55.067 1.704 RESID 45 (D): CB 40.123 40.123 40.606 -0.483 RESID 45 (D): H 10.727 10.727 8.327 2.400 RESID 46 (K): N 115.902 115.902 117.621 -1.719 RESID 46 (K): HA 4.358 4.358 4.218 0.140 RESID 46 (K): C 176.450 176.450 176.574 -0.124 RESID 46 (K): CA 54.774 54.774 56.273 -1.499 RESID 46 (K): CB 33.189 33.189 32.380 0.809 RESID 46 (K): H 7.475 7.475 8.062 -0.587 RESID 47 (N): N 117.709 117.709 119.765 -2.056 RESID 47 (N): HA 5.150 5.150 5.050 0.100 RESID 47 (N): C 170.657 170.657 173.762 -3.105 RESID 47 (N): CA 51.540 51.540 51.070 0.470 RESID 47 (N): CB 41.556 41.556 39.214 2.342 RESID 47 (N): H 7.410 7.410 7.503 -0.093 RESID 48 (P): HA 4.366 4.366 4.528 -0.162 RESID 48 (P): C 174.739 174.739 176.403 -1.664 RESID 48 (P): CA 64.112 64.112 62.488 1.624 RESID 48 (P): CB 31.524 31.524 32.538 -1.014 RESID 49 (D): N 117.619 117.619 117.206 0.413 RESID 49 (D): HA 4.377 4.377 4.487 -0.110 RESID 49 (D): C 177.335 177.335 176.170 1.165 RESID 49 (D): CA 54.585 54.585 55.261 -0.676 RESID 49 (D): CB 40.254 40.254 40.927 -0.673 RESID 49 (D): H 8.679 8.679 8.302 0.377 RESID 50 (N): N 114.537 114.537 118.062 -3.525 RESID 50 (N): HA 5.200 5.200 4.723 0.477 RESID 50 (N): C 178.245 178.245 174.205 4.040 RESID 50 (N): CA 50.135 50.135 51.792 -1.657 RESID 50 (N): CB 39.576 39.576 38.424 1.152 RESID 50 (N): H 7.341 7.341 8.208 -0.867 RESID 51 (P): HA 4.364 4.364 4.601 -0.237 RESID 51 (P): C 173.714 173.714 177.500 -3.786 RESID 51 (P): CA 64.618 64.618 62.997 1.621 RESID 51 (P): CB 32.101 32.101 32.146 -0.045 RESID 52 (E): N 118.597 118.597 121.454 -2.857 RESID 52 (E): HA 4.188 4.188 4.071 0.117 RESID 52 (E): C 173.216 173.216 177.715 -4.499 RESID 52 (E): CA 58.950 58.950 60.383 -1.433 RESID 52 (E): CB 29.199 29.199 29.391 -0.192 RESID 52 (E): H 8.048 8.048 8.762 -0.714 RESID 53 (A): N 122.149 122.149 121.171 0.978 RESID 53 (A): HA 3.974 3.974 4.256 -0.282 RESID 53 (A): C 173.485 173.485 179.418 -5.933 RESID 53 (A): CA 55.071 55.071 54.863 0.208 RESID 53 (A): CB 17.777 17.777 18.136 -0.359 RESID 53 (A): H 7.606 7.606 8.495 -0.889 RESID 54 (A): N 119.475 119.475 121.368 -1.893 RESID 54 (A): HA 4.227 4.227 4.157 0.070 RESID 54 (A): C 171.125 171.125 179.358 -8.233 RESID 54 (A): CA 55.171 55.171 54.853 0.318 RESID 54 (A): CB 17.847 17.847 18.608 -0.761 RESID 54 (A): H 7.680 7.680 8.127 -0.447 RESID 55 (D): N 120.134 120.134 119.219 0.915 RESID 55 (D): HA 4.421 4.421 4.329 0.092 RESID 55 (D): C 173.088 173.088 178.630 -5.542 RESID 55 (D): CA 57.406 57.406 57.795 -0.389 RESID 55 (D): CB 40.329 40.329 40.978 -0.649 RESID 55 (D): H 7.983 7.983 8.173 -0.190 RESID 56 (K): N 120.915 120.915 119.668 1.247 RESID 56 (K): HA 3.910 3.910 3.857 0.053 RESID 56 (K): C 173.210 173.210 178.830 -5.620 RESID 56 (K): CA 58.481 58.481 58.849 -0.368 RESID 56 (K): CB 30.908 30.908 31.537 -0.629 RESID 56 (K): H 7.758 7.758 7.934 -0.176 RESID 57 (F): N 120.024 120.024 119.897 0.127 RESID 57 (F): HA 4.005 4.005 4.163 -0.158 RESID 57 (F): C 174.430 174.430 177.376 -2.946 RESID 57 (F): CA 61.540 61.540 59.564 1.976 RESID 57 (F): CB 39.088 39.088 38.544 0.544 RESID 57 (F): H 8.861 8.861 8.605 0.256 RESID 58 (K): N 119.306 119.306 119.641 -0.335 RESID 58 (K): HA 3.953 3.953 3.710 0.243 RESID 58 (K): C 172.875 172.875 178.714 -5.839 RESID 58 (K): CA 59.861 59.861 60.021 -0.160 RESID 58 (K): CB 32.309 32.309 32.375 -0.066 RESID 58 (K): H 7.846 7.846 8.141 -0.295 RESID 59 (E): N 119.732 119.732 118.684 1.048 RESID 59 (E): HA 4.049 4.049 4.126 -0.077 RESID 59 (E): C 171.935 171.935 179.054 -7.119 RESID 59 (E): CA 59.473 59.473 59.044 0.429 RESID 59 (E): CB 29.827 29.827 29.290 0.537 RESID 59 (E): H 7.732 7.732 8.148 -0.416 RESID 60 (I): N 119.074 119.074 121.903 -2.829 RESID 60 (I): HA 3.688 3.688 3.703 -0.015 RESID 60 (I): C 174.424 174.424 178.120 -3.696 RESID 60 (I): CA 65.274 65.274 66.188 -0.914 RESID 60 (I): CB 38.447 38.447 37.874 0.573 RESID 60 (I): H 8.429 8.429 8.535 -0.106 RESID 61 (N): N 120.038 120.038 117.799 2.239 RESID 61 (N): HA 4.301 4.301 4.435 -0.134 RESID 61 (N): C 174.271 174.271 177.612 -3.341 RESID 61 (N): CA 56.556 56.556 56.088 0.468 RESID 61 (N): CB 38.283 38.283 38.217 0.066 RESID 61 (N): H 8.025 8.025 8.599 -0.574 RESID 62 (N): N 119.502 119.502 118.731 0.771 RESID 62 (N): HA 4.310 4.310 4.454 -0.144 RESID 62 (N): C 176.042 176.042 177.652 -1.610 RESID 62 (N): CA 56.548 56.548 56.187 0.361 RESID 62 (N): CB 38.721 38.721 38.630 0.091 RESID 62 (N): H 8.042 8.042 7.880 0.162 RESID 63 (A): N 119.769 119.769 123.026 -3.257 RESID 63 (A): HA 3.686 3.686 3.791 -0.104 RESID 63 (A): C 173.564 173.564 178.953 -5.389 RESID 63 (A): CA 55.540 55.540 54.933 0.607 RESID 63 (A): CB 18.506 18.506 17.758 0.748 RESID 63 (A): H 7.944 7.944 8.504 -0.560 RESID 64 (H): N 115.292 115.292 117.829 -2.537 RESID 64 (H): HA 3.527 3.527 4.114 -0.587 RESID 64 (H): CA 60.384 60.384 58.913 1.471 RESID 64 (H): CB 29.935 29.935 29.526 0.409 RESID 64 (H): H 8.055 8.055 8.430 -0.375 RESID 65 (A): N 122.093 122.093 119.411 2.682 RESID 65 (A): HA 3.506 3.506 4.000 -0.494 RESID 65 (A): C 172.454 172.454 178.100 -5.646 RESID 65 (A): CA 54.991 54.991 53.237 1.754 RESID 65 (A): CB 18.138 18.138 19.215 -1.077 RESID 65 (A): H 7.944 7.944 7.626 0.318 RESID 66 (I): N 115.954 115.954 117.708 -1.754 RESID 66 (I): HA 3.458 3.458 3.907 -0.449 RESID 66 (I): C 175.394 175.394 178.013 -2.619 RESID 66 (I): CA 63.608 63.608 62.278 1.330 RESID 66 (I): CB 37.989 37.989 37.392 0.597 RESID 66 (I): H 7.358 7.358 7.012 0.346 RESID 67 (L): N 111.268 111.268 118.050 -6.782 RESID 67 (L): HA 3.675 3.675 3.989 -0.314 RESID 67 (L): C 174.490 174.490 177.963 -3.473 RESID 67 (L): CA 56.567 56.567 56.380 0.187 RESID 67 (L): CB 42.054 42.054 40.202 1.852 RESID 67 (L): H 7.743 7.743 7.996 -0.253 RESID 68 (T): N 103.399 103.399 109.694 -6.295 RESID 68 (T): HA 4.023 4.023 4.237 -0.214 RESID 68 (T): C 178.796 178.796 173.449 5.347 RESID 68 (T): CA 61.672 61.672 61.704 -0.032 RESID 68 (T): CB 69.052 69.052 67.950 1.102 RESID 68 (T): H 7.104 7.104 7.645 -0.541 RESID 69 (D): N 125.057 125.057 121.438 3.619 RESID 69 (D): HA 4.701 4.701 4.737 -0.036 RESID 69 (D): C 177.204 177.204 175.899 1.305 RESID 69 (D): CA 52.759 52.759 52.663 0.096 RESID 69 (D): CB 42.751 42.751 43.717 -0.966 RESID 69 (D): H 7.076 7.076 7.464 -0.388 RESID 70 (A): N 128.178 128.178 127.678 0.500 RESID 70 (A): HA 3.897 3.897 4.094 -0.197 RESID 70 (A): C 171.909 171.909 178.914 -7.005 RESID 70 (A): CA 55.826 55.826 55.038 0.788 RESID 70 (A): CB 18.474 18.474 18.884 -0.410 RESID 70 (A): H 8.761 8.761 8.655 0.106 RESID 71 (T): N 113.629 113.629 115.265 -1.636 RESID 71 (T): HA 3.981 3.981 4.018 -0.037 RESID 71 (T): C 175.038 175.038 176.506 -1.468 RESID 71 (T): CA 66.164 66.164 66.347 -0.183 RESID 71 (T): CB 68.319 68.319 68.910 -0.591 RESID 71 (T): H 7.957 7.957 8.098 -0.141 RESID 72 (K): N 122.501 122.501 120.638 1.863 RESID 72 (K): HA 3.810 3.810 4.035 -0.225 RESID 72 (K): C 173.814 173.814 178.416 -4.602 RESID 72 (K): CA 60.291 60.291 59.497 0.794 RESID 72 (K): CB 32.806 32.806 32.251 0.555 RESID 72 (K): H 8.309 8.309 9.121 -0.812 RESID 73 (R): N 120.595 120.595 118.290 2.305 RESID 73 (R): HA 3.603 3.603 4.186 -0.583 RESID 73 (R): C 174.477 174.477 177.766 -3.289 RESID 73 (R): CA 60.829 60.829 58.550 2.279 RESID 73 (R): H 9.258 9.258 7.631 1.627 RESID 74 (N): N 115.425 115.425 119.019 -3.594 RESID 74 (N): HA 4.431 4.431 4.457 -0.026 RESID 74 (N): C 174.296 174.296 177.763 -3.467 RESID 74 (N): CA 56.710 56.710 56.813 -0.103 RESID 74 (N): CB 38.730 38.730 38.456 0.274 RESID 74 (N): H 7.534 7.534 7.862 -0.328 RESID 75 (I): N 119.020 119.020 118.088 0.932 RESID 75 (I): HA 3.633 3.633 3.828 -0.195 RESID 75 (I): C 174.667 174.667 177.209 -2.542 RESID 75 (I): CA 65.505 65.505 63.994 1.511 RESID 75 (I): CB 38.225 38.225 36.421 1.804 RESID 75 (I): H 7.656 7.656 8.363 -0.707 RESID 76 (Y): N 121.913 121.913 122.683 -0.770 RESID 76 (Y): HA 4.015 4.015 4.072 -0.057 RESID 76 (Y): C 173.323 173.323 177.093 -3.770 RESID 76 (Y): CA 61.547 61.547 61.935 -0.388 RESID 76 (Y): CB 38.753 38.753 38.364 0.389 RESID 76 (Y): H 8.894 8.894 7.677 1.217 RESID 77 (D): N 120.151 120.151 117.513 2.638 RESID 77 (D): HA 4.337 4.337 4.288 0.049 RESID 77 (D): C 174.321 174.321 177.674 -3.353 RESID 77 (D): CA 56.919 56.919 55.658 1.261 RESID 77 (D): CB 39.985 39.985 41.076 -1.091 RESID 77 (D): H 9.151 9.151 8.181 0.970 RESID 78 (K): N 117.659 117.659 118.324 -0.665 RESID 78 (K): HA 3.927 3.927 4.073 -0.146 RESID 78 (K): C 174.237 174.237 177.070 -2.833 RESID 78 (K): CA 58.413 58.413 58.532 -0.119 RESID 78 (K): CB 33.642 33.642 33.479 0.163 RESID 78 (K): H 7.378 7.378 7.539 -0.161 RESID 79 (Y): N 115.151 115.151 114.335 0.816 RESID 79 (Y): HA 4.621 4.621 4.737 -0.116 RESID 79 (Y): C 175.424 175.424 177.576 -2.152 RESID 79 (Y): CA 56.573 56.573 59.136 -2.563 RESID 79 (Y): H 8.505 8.505 8.448 0.057 RESID 80 (G): N 110.813 110.813 107.761 3.052 RESID 80 (G): C 177.481 177.481 175.906 1.575 RESID 80 (G): CA 45.545 45.545 46.823 -1.278 RESID 80 (G): H 8.222 8.222 8.770 -0.548 RESID 81 (S): N 117.578 117.578 118.069 -0.491 RESID 81 (S): C 174.532 174.532 176.210 -1.678 RESID 81 (S): CA 61.579 61.579 60.655 0.924 RESID 81 (S): H 8.883 8.883 8.096 0.787 RESID 82 (L): N 123.998 123.998 122.122 1.876 RESID 82 (L): HA 4.271 4.271 4.463 -0.192 RESID 82 (L): C 173.400 173.400 178.731 -5.331 RESID 82 (L): CA 57.932 57.932 57.301 0.631 RESID 82 (L): CB 41.387 41.387 41.667 -0.280 RESID 82 (L): H 8.920 8.920 8.147 0.773 RESID 83 (G): N 105.677 105.677 106.304 -0.627 RESID 83 (G): C 177.230 177.230 176.355 0.875 RESID 83 (G): CA 47.648 47.648 47.511 0.137 RESID 83 (G): H 7.565 7.565 8.962 -1.397 RESID 84 (L): N 119.542 119.542 122.052 -2.510 RESID 84 (L): HA 4.059 4.059 4.108 -0.049 RESID 84 (L): C 173.036 173.036 178.407 -5.371 RESID 84 (L): CA 57.433 57.433 57.187 0.246 RESID 84 (L): H 7.495 7.495 7.583 -0.088 RESID 85 (Y): N 121.424 121.424 119.946 1.478 RESID 85 (Y): HA 4.258 4.258 4.522 -0.264 RESID 85 (Y): CA 60.970 60.970 60.425 0.545 RESID 85 (Y): CB 38.308 38.308 38.170 0.138 RESID 85 (Y): H 7.894 7.894 7.873 0.021 RESID 86 (V): N 120.088 120.088 119.958 0.130 RESID 86 (V): HA 3.276 3.276 3.268 0.008 RESID 86 (V): C 174.300 174.300 177.360 -3.060 RESID 86 (V): CA 66.309 66.309 64.318 1.991 RESID 86 (V): CB 31.674 31.674 31.010 0.664 RESID 86 (V): H 8.402 8.402 8.209 0.193 RESID 87 (A): N 121.800 121.800 122.349 -0.549 RESID 87 (A): HA 3.737 3.737 4.142 -0.405 RESID 87 (A): C 172.312 172.312 179.366 -7.054 RESID 87 (A): CA 54.443 54.443 55.106 -0.663 RESID 87 (A): CB 18.401 18.401 18.424 -0.023 RESID 87 (A): H 8.317 8.317 7.699 0.618 RESID 88 (E): N 118.012 118.012 117.914 0.098 RESID 88 (E): HA 3.875 3.875 4.061 -0.186 RESID 88 (E): C 174.071 174.071 178.913 -4.842 RESID 88 (E): CA 58.766 58.766 58.804 -0.038 RESID 88 (E): CB 29.549 29.549 29.607 -0.058 RESID 88 (E): H 7.777 7.777 7.602 0.175 RESID 89 (Q): N 116.164 116.164 117.136 -0.972 RESID 89 (Q): HA 3.711 3.711 4.108 -0.397 RESID 89 (Q): C 174.572 174.572 177.584 -3.012 RESID 89 (Q): CA 57.045 57.045 57.626 -0.581 RESID 89 (Q): CB 28.664 28.664 29.064 -0.400 RESID 89 (Q): H 7.704 7.704 7.695 0.009 RESID 90 (F): N 114.734 114.734 116.972 -2.238 RESID 90 (F): HA 4.710 4.710 4.441 0.269 RESID 90 (F): C 175.715 175.715 175.990 -0.275 RESID 90 (F): CA 57.405 57.405 59.296 -1.891 RESID 90 (F): CB 40.203 40.203 40.131 0.072 RESID 90 (F): H 8.241 8.241 8.255 -0.014 RESID 91 (G): N 111.234 111.234 106.602 4.632 RESID 91 (G): C 176.788 176.788 174.221 2.567 RESID 91 (G): CA 45.170 45.170 44.735 0.435 RESID 91 (G): H 7.668 7.668 7.470 0.198 RESID 92 (E): N 123.392 123.392 124.350 -0.958 RESID 92 (E): HA 3.842 3.842 3.882 -0.040 RESID 92 (E): C 174.798 174.798 178.079 -3.281 RESID 92 (E): CA 59.258 59.258 60.277 -1.019 RESID 92 (E): CB 29.618 29.618 29.742 -0.124 RESID 92 (E): H 8.793 8.793 8.736 0.057 RESID 93 (E): N 118.621 118.621 115.980 2.641 RESID 93 (E): HA 4.185 4.185 4.110 0.075 RESID 93 (E): C 175.143 175.143 176.883 -1.740 RESID 93 (E): CA 57.885 57.885 58.280 -0.395 RESID 93 (E): CB 29.067 29.067 28.936 0.131 RESID 93 (E): H 9.356 9.356 8.580 0.776 RESID 94 (N): N 116.563 116.563 118.101 -1.538 RESID 94 (N): HA 4.911 4.911 4.802 0.109 RESID 94 (N): C 176.192 176.192 177.913 -1.721 RESID 94 (N): CA 53.311 53.311 54.952 -1.641 RESID 94 (N): CB 39.744 39.744 39.844 -0.100 RESID 94 (N): H 7.881 7.881 7.728 0.153 RESID 95 (V): N 119.858 119.858 118.861 0.997 RESID 95 (V): HA 3.740 3.740 3.638 0.102 RESID 95 (V): C 175.715 175.715 176.906 -1.191 RESID 95 (V): CA 65.498 65.498 66.590 -1.092 RESID 95 (V): CB 31.966 31.966 31.088 0.878 RESID 95 (V): H 7.405 7.405 8.693 -1.288 RESID 96 (N): N 116.409 116.409 117.680 -1.271 RESID 96 (N): HA 4.458 4.458 4.605 -0.147 RESID 96 (N): C 175.322 175.322 176.815 -1.493 RESID 96 (N): CA 55.718 55.718 55.682 0.036 RESID 96 (N): CB 38.216 38.216 38.306 -0.090 RESID 96 (N): H 8.356 8.356 8.344 0.012 RESID 97 (T): N 111.266 111.266 113.914 -2.648 RESID 97 (T): HA 3.993 3.993 4.109 -0.116 RESID 97 (T): C 177.418 177.418 175.388 2.030 RESID 97 (T): CA 63.604 63.604 65.313 -1.709 RESID 97 (T): CB 69.162 69.162 69.082 0.080 RESID 97 (T): H 7.575 7.575 8.337 -0.762 RESID 98 (Y): N 119.963 119.963 119.980 -0.017 RESID 98 (Y): HA 4.322 4.322 4.344 -0.022 RESID 98 (Y): CA 59.198 59.198 60.209 -1.011 RESID 98 (Y): CB 39.244 39.244 39.573 -0.329 RESID 98 (Y): H 7.480 7.480 7.854 -0.374 RESID 99 (F): HA 4.560 4.560 4.554 0.006 RESID 99 (F): C 177.317 177.317 175.588 1.729 RESID 99 (F): CA 57.993 57.993 58.363 -0.370 RESID 99 (F): CB 40.642 40.642 40.484 0.158 N HA C CA CB H RESID 3 (D): -2.820 -0.151 -0.130 0.084 -0.435 -0.106 RESID 4 (Q): -1.894 -0.385 -0.100 1.608 -1.490 0.070 RESID 5 (R): 2.364 0.045 -1.628 -1.116 -0.134 -0.355 RESID 6 (Q): 2.946 -0.321 -0.254 1.550 -1.229 0.200 RESID 7 (R): -1.935 0.168 -2.262 -2.497 0.887 -0.662 RESID 8 (S): 2.428 -0.011 1.747 -2.523 1.006 -0.215 RESID 9 (L): 6.810 -0.111 -3.517 -1.419 1.901 0.226 RESID 10 (S): 0.724 0.204 2.362 -3.121 0.794 0.428 RESID 11 (T): 1.852 0.254 3.190 0.371 0.545 0.828 RESID 12 (S): -3.656 -0.138 1.204 0.345 0.534 -0.455 RESID 13 (G): 2.001 ----- 4.782 0.326 ----- 0.187 RESID 14 (E): -0.437 -0.293 -0.739 0.934 -0.375 0.235 RESID 15 (S): 1.128 ----- ----- ----- ----- -0.356 RESID 16 (L): -1.237 -0.221 -4.686 -0.036 0.829 -0.183 RESID 17 (Y): -2.519 -0.454 -5.024 -0.257 -0.378 -1.178 RESID 18 (H): 0.414 0.002 ----- -0.071 -1.092 -0.162 RESID 19 (V): 2.154 -0.156 -1.403 0.342 -0.509 0.160 RESID 20 (L): -4.567 -0.098 -1.058 -0.749 0.546 -0.840 RESID 21 (G): 2.499 ----- 3.423 0.513 ----- 0.393 RESID 22 (L): 3.597 -0.146 2.321 -0.379 2.312 0.316 RESID 23 (D): -0.478 -0.264 -0.955 -1.150 1.321 -0.456 RESID 24 (K): -2.388 -1.162 0.674 -0.704 1.097 -0.725 RESID 25 (N): -1.010 -0.328 2.123 0.137 -0.754 0.019 RESID 26 (A): -1.156 0.037 -2.291 0.621 1.255 0.157 RESID 27 (T): 0.052 0.077 -0.068 0.579 0.198 0.932 RESID 28 (S): -1.997 -0.121 -0.617 -0.761 -0.511 0.243 RESID 29 (D): -1.682 -0.060 -4.325 -0.330 0.499 -0.463 RESID 30 (D): 0.400 -0.136 -6.124 -0.139 0.110 0.123 RESID 31 (I): 1.075 -0.165 -3.355 -0.076 0.286 -0.200 RESID 32 (K): -0.472 -0.313 -6.199 1.299 -0.148 -0.006 RESID 33 (K): -1.468 -0.080 -6.787 0.362 0.272 0.124 RESID 34 (S): -0.629 0.095 -0.892 -0.099 0.094 -0.201 RESID 35 (Y): -3.114 -0.239 -0.513 0.468 0.584 0.476 RESID 36 (R): -1.221 -0.069 -5.306 1.078 0.467 0.227 RESID 37 (K): -1.798 -0.008 -7.027 0.254 0.754 -0.479 RESID 38 (L): 2.257 -0.319 -4.866 0.966 0.243 0.641 RESID 39 (A): -0.201 0.041 -6.228 0.166 -1.316 0.859 RESID 40 (L): 0.479 0.048 -6.002 0.600 1.918 -0.709 RESID 41 (K): -3.490 0.100 -3.842 -0.213 0.742 -0.610 RESID 42 (Y): 0.236 -0.086 4.230 0.649 0.338 -0.060 RESID 43 (H): -1.738 -0.667 ----- 0.719 -0.205 -0.489 RESID 44 (P): ----- -0.119 -5.581 -0.305 -0.030 ----- RESID 45 (D): 5.449 -0.122 -3.065 1.704 -0.483 2.400 RESID 46 (K): -1.719 0.140 -0.124 -1.499 0.809 -0.587 RESID 47 (N): -2.056 0.100 -3.105 0.470 2.342 -0.093 RESID 48 (P): ----- -0.162 -1.664 1.624 -1.014 ----- RESID 49 (D): 0.413 -0.110 1.165 -0.676 -0.673 0.377 RESID 50 (N): -3.525 0.477 4.040 -1.657 1.152 -0.867 RESID 51 (P): ----- -0.237 -3.786 1.621 -0.045 ----- RESID 52 (E): -2.857 0.117 -4.499 -1.433 -0.192 -0.714 RESID 53 (A): 0.978 -0.282 -5.933 0.208 -0.359 -0.889 RESID 54 (A): -1.893 0.070 -8.233 0.318 -0.761 -0.447 RESID 55 (D): 0.915 0.092 -5.542 -0.389 -0.649 -0.190 RESID 56 (K): 1.247 0.053 -5.620 -0.368 -0.629 -0.176 RESID 57 (F): 0.127 -0.158 -2.946 1.976 0.544 0.256 RESID 58 (K): -0.335 0.243 -5.839 -0.160 -0.066 -0.295 RESID 59 (E): 1.048 -0.077 -7.119 0.429 0.537 -0.416 RESID 60 (I): -2.829 -0.015 -3.696 -0.914 0.573 -0.106 RESID 61 (N): 2.239 -0.134 -3.341 0.468 0.066 -0.574 RESID 62 (N): 0.771 -0.144 -1.610 0.361 0.091 0.162 RESID 63 (A): -3.257 -0.104 -5.389 0.607 0.748 -0.560 RESID 64 (H): -2.537 -0.587 ----- 1.471 0.409 -0.375 RESID 65 (A): 2.682 -0.494 -5.646 1.754 -1.077 0.318 RESID 66 (I): -1.754 -0.449 -2.619 1.330 0.597 0.346 RESID 67 (L): -6.782 -0.314 -3.473 0.187 1.852 -0.253 RESID 68 (T): -6.295 -0.214 5.347 -0.032 1.102 -0.541 RESID 69 (D): 3.619 -0.036 1.305 0.096 -0.966 -0.388 RESID 70 (A): 0.500 -0.197 -7.005 0.788 -0.410 0.106 RESID 71 (T): -1.636 -0.037 -1.468 -0.183 -0.591 -0.141 RESID 72 (K): 1.863 -0.225 -4.602 0.794 0.555 -0.812 RESID 73 (R): 2.305 -0.583 -3.289 2.279 ----- 1.627 RESID 74 (N): -3.594 -0.026 -3.467 -0.103 0.274 -0.328 RESID 75 (I): 0.932 -0.195 -2.542 1.511 1.804 -0.707 RESID 76 (Y): -0.770 -0.057 -3.770 -0.388 0.389 1.217 RESID 77 (D): 2.638 0.049 -3.353 1.261 -1.091 0.970 RESID 78 (K): -0.665 -0.146 -2.833 -0.119 0.163 -0.161 RESID 79 (Y): 0.816 -0.116 -2.152 -2.563 ----- 0.057 RESID 80 (G): 3.052 ----- 1.575 -1.278 ----- -0.548 RESID 81 (S): -0.491 ----- -1.678 0.924 ----- 0.787 RESID 82 (L): 1.876 -0.192 -5.331 0.631 -0.280 0.773 RESID 83 (G): -0.627 ----- 0.875 0.137 ----- -1.397 RESID 84 (L): -2.510 -0.049 -5.371 0.246 ----- -0.088 RESID 85 (Y): 1.478 -0.264 ----- 0.545 0.138 0.021 RESID 86 (V): 0.130 0.008 -3.060 1.991 0.664 0.193 RESID 87 (A): -0.549 -0.405 -7.054 -0.663 -0.023 0.618 RESID 88 (E): 0.098 -0.186 -4.842 -0.038 -0.058 0.175 RESID 89 (Q): -0.972 -0.397 -3.012 -0.581 -0.400 0.009 RESID 90 (F): -2.238 0.269 -0.275 -1.891 0.072 -0.014 RESID 91 (G): 4.632 ----- 2.567 0.435 ----- 0.198 RESID 92 (E): -0.958 -0.040 -3.281 -1.019 -0.124 0.057 RESID 93 (E): 2.641 0.075 -1.740 -0.395 0.131 0.776 RESID 94 (N): -1.538 0.109 -1.721 -1.641 -0.100 0.153 RESID 95 (V): 0.997 0.102 -1.191 -1.092 0.878 -1.288 RESID 96 (N): -1.271 -0.147 -1.493 0.036 -0.090 0.012 RESID 97 (T): -2.648 -0.116 2.030 -1.709 0.080 -0.762 RESID 98 (Y): -0.017 -0.022 ----- -1.011 -0.329 -0.374 RESID 99 (F): ----- 0.006 1.729 -0.370 0.158 ----- DATA CS_STAT_INFO N RMS: 2.366 ppm Count: 93 Average Difference: 0.230 +/- 2.368 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 101 Average Difference: 0.100 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 3.813 ppm Count: 92 Average Difference: 2.223 +/- 3.115 ppm DATA CS_STAT_INFO CA RMS: 1.063 ppm Count: 97 Average Difference: -0.029 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.815 ppm Count: 88 Average Difference: -0.191 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 93 Average Difference: 0.049 +/- 0.597 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.567 -0.276 RESID 2 (A): C 175.019 175.019 176.597 -1.578 RESID 2 (A): CA 52.571 52.571 51.077 1.494 RESID 2 (A): CB 19.119 19.119 19.024 0.095 RESID 3 (D): N 120.192 120.192 123.135 -2.943 RESID 3 (D): HA 4.485 4.485 4.606 -0.121 RESID 3 (D): C 175.549 175.549 175.653 -0.104 RESID 3 (D): CA 54.252 54.252 53.626 0.626 RESID 3 (D): CB 41.232 41.232 42.026 -0.795 RESID 3 (D): H 8.336 8.336 8.450 -0.114 RESID 4 (Q): N 121.286 121.286 120.463 0.823 RESID 4 (Q): HA 4.202 4.202 4.407 -0.205 RESID 4 (Q): C 175.579 175.579 175.986 -0.407 RESID 4 (Q): CA 56.326 56.326 55.653 0.673 RESID 4 (Q): CB 29.117 29.117 29.645 -0.528 RESID 4 (Q): H 8.404 8.404 8.550 -0.146 RESID 5 (R): N 121.138 121.138 122.003 -0.865 RESID 5 (R): HA 4.164 4.164 4.293 -0.129 RESID 5 (R): C 175.327 175.327 176.315 -0.988 RESID 5 (R): CA 56.776 56.776 57.349 -0.572 RESID 5 (R): CB 30.511 30.511 30.798 -0.287 RESID 5 (R): H 8.281 8.281 8.686 -0.405 RESID 6 (Q): N 120.348 120.348 117.697 2.651 RESID 6 (Q): HA 4.189 4.189 4.542 -0.353 RESID 6 (Q): C 175.838 175.838 175.594 0.244 RESID 6 (Q): CA 56.208 56.208 54.472 1.736 RESID 6 (Q): CB 29.131 29.131 30.423 -1.292 RESID 6 (Q): H 8.253 8.253 7.805 0.448 RESID 7 (R): N 121.761 121.761 122.405 -0.644 RESID 7 (R): HA 4.241 4.241 4.219 0.022 RESID 7 (R): C 175.708 175.708 177.550 -1.842 RESID 7 (R): CA 56.336 56.336 58.130 -1.794 RESID 7 (R): CB 30.771 30.771 30.040 0.731 RESID 7 (R): H 8.211 8.211 8.729 -0.518 RESID 8 (S): N 116.450 116.450 115.379 1.071 RESID 8 (S): HA 4.384 4.384 4.305 0.079 RESID 8 (S): C 177.569 177.569 175.977 1.592 RESID 8 (S): CA 58.298 58.298 60.868 -2.570 RESID 8 (S): CB 63.786 63.786 62.823 0.963 RESID 8 (S): H 8.220 8.220 8.402 -0.182 RESID 9 (L): N 123.709 123.709 116.323 7.386 RESID 9 (L): HA 4.354 4.354 4.430 -0.076 RESID 9 (L): C 174.915 174.915 177.691 -2.776 RESID 9 (L): CA 54.976 54.976 56.416 -1.440 RESID 9 (L): CB 42.678 42.678 41.156 1.522 RESID 9 (L): H 8.091 8.091 7.888 0.203 RESID 10 (S): N 115.478 115.478 115.601 -0.123 RESID 10 (S): HA 4.561 4.561 4.222 0.339 RESID 10 (S): C 177.096 177.096 175.396 1.700 RESID 10 (S): CA 58.016 58.016 61.135 -3.119 RESID 10 (S): CB 64.062 64.062 63.250 0.812 RESID 10 (S): H 8.187 8.187 7.706 0.481 RESID 11 (T): N 114.393 114.393 114.755 -0.362 RESID 11 (T): HA 4.516 4.516 4.461 0.055 RESID 11 (T): C 177.232 177.232 174.525 2.707 RESID 11 (T): CA 61.740 61.740 61.406 0.334 RESID 11 (T): CB 69.478 69.478 69.186 0.292 RESID 11 (T): H 8.180 8.180 7.418 0.762 RESID 12 (S): N 117.125 117.125 122.584 -5.459 RESID 12 (S): HA 4.391 4.391 4.148 0.243 RESID 12 (S): C 176.856 176.856 175.905 0.951 RESID 12 (S): CA 58.537 58.537 59.818 -1.281 RESID 12 (S): CB 63.915 63.915 63.150 0.765 RESID 12 (S): H 8.171 8.171 8.966 -0.795 RESID 13 (G): N 111.544 111.544 108.386 3.158 RESID 13 (G): C 178.243 178.243 174.119 4.124 RESID 13 (G): CA 45.480 45.480 45.377 0.103 RESID 13 (G): H 8.381 8.381 8.374 0.007 RESID 14 (E): N 119.223 119.223 120.250 -1.027 RESID 14 (E): HA 4.440 4.440 4.568 -0.128 RESID 14 (E): C 174.876 174.876 176.750 -1.874 RESID 14 (E): CA 56.424 56.424 55.819 0.605 RESID 14 (E): CB 30.978 30.978 30.900 0.078 RESID 14 (E): H 8.149 8.149 8.418 -0.269 RESID 15 (S): N 117.752 117.752 118.799 -1.047 RESID 15 (S): H 8.437 8.437 8.801 -0.364 RESID 16 (L): N 121.072 121.072 121.690 -0.618 RESID 16 (L): HA 3.861 3.861 4.090 -0.229 RESID 16 (L): C 174.423 174.423 178.926 -4.503 RESID 16 (L): CA 57.425 57.425 57.602 -0.177 RESID 16 (L): CB 41.676 41.676 41.054 0.622 RESID 16 (L): H 8.233 8.233 8.332 -0.099 RESID 17 (Y): N 111.961 111.961 114.863 -2.902 RESID 17 (Y): HA 3.662 3.662 4.117 -0.455 RESID 17 (Y): C 173.256 173.256 178.265 -5.009 RESID 17 (Y): CA 61.866 61.866 62.312 -0.446 RESID 17 (Y): CB 37.407 37.407 37.651 -0.244 RESID 17 (Y): H 6.929 6.929 8.053 -1.124 RESID 18 (H): N 119.254 119.254 118.269 0.985 RESID 18 (H): HA 4.439 4.439 4.407 0.032 RESID 18 (H): CA 58.914 58.914 59.244 -0.330 RESID 18 (H): CB 29.615 29.615 30.306 -0.691 RESID 18 (H): H 7.672 7.672 7.695 -0.023 RESID 19 (V): N 120.746 120.746 118.196 2.550 RESID 19 (V): HA 3.705 3.705 3.807 -0.102 RESID 19 (V): C 175.643 175.643 177.052 -1.409 RESID 19 (V): CA 65.533 65.533 65.421 0.112 RESID 19 (V): CB 31.465 31.465 31.927 -0.462 RESID 19 (V): H 7.883 7.883 7.652 0.231 RESID 20 (L): N 114.576 114.576 116.694 -2.118 RESID 20 (L): HA 4.361 4.361 4.320 0.041 RESID 20 (L): C 175.746 175.746 177.145 -1.399 RESID 20 (L): CA 53.281 53.281 55.160 -1.879 RESID 20 (L): CB 42.900 42.900 42.651 0.249 RESID 20 (L): H 6.626 6.626 7.368 -0.742 RESID 21 (G): N 109.239 109.239 106.745 2.494 RESID 21 (G): C 177.637 177.637 174.756 2.881 RESID 21 (G): CA 46.283 46.283 45.723 0.560 RESID 21 (G): H 7.991 7.991 7.572 0.419 RESID 22 (L): N 119.495 119.495 116.492 3.003 RESID 22 (L): HA 4.767 4.767 4.894 -0.127 RESID 22 (L): C 177.306 177.306 175.619 1.687 RESID 22 (L): CA 52.882 52.882 52.823 0.059 RESID 22 (L): CB 45.907 45.907 43.169 2.738 RESID 22 (L): H 7.765 7.765 7.485 0.280 RESID 23 (D): N 118.518 118.518 119.303 -0.785 RESID 23 (D): HA 4.589 4.589 4.744 -0.155 RESID 23 (D): C 176.597 176.597 177.571 -0.974 RESID 23 (D): CA 52.031 52.031 53.721 -1.690 RESID 23 (D): CB 43.481 43.481 41.857 1.624 RESID 23 (D): H 7.977 7.977 8.452 -0.475 RESID 24 (K): N 115.499 115.499 117.779 -2.280 RESID 24 (K): HA 2.152 2.152 3.297 -1.145 RESID 24 (K): C 176.231 176.231 175.873 0.358 RESID 24 (K): CA 57.067 57.067 57.251 -0.184 RESID 24 (K): CB 32.362 32.362 31.619 0.743 RESID 24 (K): H 7.811 7.811 8.496 -0.685 RESID 25 (N): N 115.622 115.622 115.774 -0.152 RESID 25 (N): HA 4.525 4.525 4.870 -0.345 RESID 25 (N): C 176.698 176.698 174.747 1.951 RESID 25 (N): CA 52.873 52.873 52.833 0.040 RESID 25 (N): CB 38.074 38.074 38.821 -0.747 RESID 25 (N): H 7.817 7.817 7.929 -0.112 RESID 26 (A): N 122.970 122.970 124.605 -1.635 RESID 26 (A): HA 4.359 4.359 4.292 0.067 RESID 26 (A): C 173.847 173.847 175.830 -1.983 RESID 26 (A): CA 52.917 52.917 52.579 0.338 RESID 26 (A): CB 20.967 20.967 19.840 1.127 RESID 26 (A): H 7.646 7.646 7.563 0.083 RESID 27 (T): N 113.252 113.252 114.653 -1.401 RESID 27 (T): HA 4.657 4.657 4.601 0.056 RESID 27 (T): C 175.986 175.986 176.055 -0.069 RESID 27 (T): CA 60.427 60.427 59.448 0.979 RESID 27 (T): CB 71.702 71.702 70.509 1.193 RESID 27 (T): H 9.089 9.089 8.137 0.952 RESID 28 (S): N 115.961 115.961 118.042 -2.081 RESID 28 (S): HA 3.930 3.930 4.072 -0.142 RESID 28 (S): C 175.440 175.440 176.029 -0.589 RESID 28 (S): CA 62.515 62.515 62.890 -0.375 RESID 28 (S): CB 62.713 62.713 63.120 -0.407 RESID 28 (S): H 9.095 9.095 8.854 0.241 RESID 29 (D): N 119.797 119.797 121.442 -1.645 RESID 29 (D): HA 4.403 4.403 4.430 -0.027 RESID 29 (D): C 173.862 173.862 178.219 -4.357 RESID 29 (D): CA 57.783 57.783 58.102 -0.319 RESID 29 (D): CB 41.051 41.051 40.495 0.556 RESID 29 (D): H 8.122 8.122 8.349 -0.227 RESID 30 (D): N 120.847 120.847 119.869 0.978 RESID 30 (D): HA 4.347 4.347 4.490 -0.143 RESID 30 (D): C 172.627 172.627 178.685 -6.058 RESID 30 (D): CA 57.689 57.689 57.478 0.211 RESID 30 (D): CB 40.982 40.982 41.101 -0.119 RESID 30 (D): H 7.851 7.851 7.768 0.083 RESID 31 (I): N 121.776 121.776 121.049 0.727 RESID 31 (I): HA 3.516 3.516 3.712 -0.196 RESID 31 (I): C 174.709 174.709 178.179 -3.470 RESID 31 (I): CA 65.486 65.486 65.341 0.145 RESID 31 (I): CB 38.241 38.241 37.876 0.365 RESID 31 (I): H 8.122 8.122 8.297 -0.175 RESID 32 (K): N 119.510 119.510 120.088 -0.578 RESID 32 (K): HA 4.077 4.077 4.385 -0.308 RESID 32 (K): C 172.959 172.959 179.265 -6.306 RESID 32 (K): CA 60.835 60.835 58.518 2.317 RESID 32 (K): CB 32.504 32.504 31.980 0.524 RESID 32 (K): H 8.172 8.172 8.266 -0.094 RESID 33 (K): N 119.042 119.042 120.557 -1.515 RESID 33 (K): HA 3.968 3.968 4.073 -0.105 RESID 33 (K): C 172.323 172.323 179.265 -6.942 RESID 33 (K): CA 60.006 60.006 59.749 0.257 RESID 33 (K): CB 32.713 32.713 32.280 0.433 RESID 33 (K): H 8.342 8.342 7.876 0.466 RESID 34 (S): N 115.060 115.060 115.396 -0.336 RESID 34 (S): HA 4.260 4.260 4.202 0.058 RESID 34 (S): C 175.503 175.503 176.193 -0.690 RESID 34 (S): CA 61.734 61.734 62.197 -0.463 RESID 34 (S): CB 63.088 63.088 63.099 -0.011 RESID 34 (S): H 8.161 8.161 8.331 -0.170 RESID 35 (Y): N 119.241 119.241 122.992 -3.751 RESID 35 (Y): HA 3.874 3.874 4.155 -0.281 RESID 35 (Y): C 176.352 176.352 177.037 -0.685 RESID 35 (Y): CA 61.869 61.869 61.442 0.427 RESID 35 (Y): CB 38.790 38.790 38.475 0.315 RESID 35 (Y): H 8.499 8.499 7.717 0.782 RESID 36 (R): N 116.674 116.674 117.944 -1.270 RESID 36 (R): HA 3.453 3.453 3.519 -0.066 RESID 36 (R): C 173.135 173.135 178.654 -5.519 RESID 36 (R): CA 59.610 59.610 58.645 0.965 RESID 36 (R): CB 29.879 29.879 29.311 0.568 RESID 36 (R): H 7.967 7.967 8.037 -0.070 RESID 37 (K): N 116.974 116.974 119.061 -2.087 RESID 37 (K): HA 3.970 3.970 3.995 -0.025 RESID 37 (K): C 172.489 172.489 179.676 -7.187 RESID 37 (K): CA 59.377 59.377 59.375 0.002 RESID 37 (K): CB 32.757 32.757 32.218 0.540 RESID 37 (K): H 7.275 7.275 7.967 -0.692 RESID 38 (L): N 120.978 120.978 118.658 2.320 RESID 38 (L): HA 4.023 4.023 4.323 -0.300 RESID 38 (L): C 173.557 173.557 178.360 -4.803 RESID 38 (L): CA 57.404 57.404 56.506 0.898 RESID 38 (L): CB 42.368 42.368 42.262 0.106 RESID 38 (L): H 8.268 8.268 7.553 0.715 RESID 39 (A): N 122.700 122.700 123.022 -0.322 RESID 39 (A): HA 3.885 3.885 3.992 -0.107 RESID 39 (A): C 172.721 172.721 179.005 -6.284 RESID 39 (A): CA 55.440 55.440 55.385 0.056 RESID 39 (A): CB 16.950 16.950 18.217 -1.267 RESID 39 (A): H 9.043 9.043 8.330 0.713 RESID 40 (L): N 114.462 114.462 114.159 0.303 RESID 40 (L): HA 4.032 4.032 3.944 0.088 RESID 40 (L): C 173.110 173.110 179.117 -6.007 RESID 40 (L): CA 57.309 57.309 56.663 0.646 RESID 40 (L): CB 42.034 42.034 40.062 1.972 RESID 40 (L): H 6.862 6.862 7.481 -0.619 RESID 41 (K): N 118.126 118.126 121.465 -3.339 RESID 41 (K): HA 3.842 3.842 3.753 0.089 RESID 41 (K): C 173.695 173.695 177.550 -3.855 RESID 41 (K): CA 58.742 58.742 58.922 -0.180 RESID 41 (K): CB 32.987 32.987 32.232 0.755 RESID 41 (K): H 7.135 7.135 7.798 -0.663 RESID 42 (Y): N 113.902 113.902 114.414 -0.512 RESID 42 (Y): HA 4.490 4.490 4.523 -0.033 RESID 42 (Y): C 178.884 178.884 174.567 4.317 RESID 42 (Y): CA 58.013 58.013 57.361 0.652 RESID 42 (Y): CB 38.510 38.510 38.651 -0.141 RESID 42 (Y): H 7.756 7.756 7.791 -0.035 RESID 43 (H): N 120.909 120.909 122.645 -1.736 RESID 43 (H): HA 3.472 3.472 3.913 -0.441 RESID 43 (H): CA 56.899 56.899 56.518 0.381 RESID 43 (H): CB 31.125 31.125 31.088 0.037 RESID 43 (H): H 7.134 7.134 7.682 -0.548 RESID 44 (P): HA 3.998 3.998 4.062 -0.064 RESID 44 (P): C 172.774 172.774 178.313 -5.539 RESID 44 (P): CA 65.605 65.605 65.986 -0.381 RESID 44 (P): CB 31.610 31.610 31.591 0.019 RESID 45 (D): N 121.379 121.379 115.171 6.208 RESID 45 (D): HA 4.357 4.357 4.453 -0.096 RESID 45 (D): C 173.968 173.968 176.996 -3.028 RESID 45 (D): CA 56.771 56.771 55.212 1.558 RESID 45 (D): CB 40.123 40.123 40.643 -0.520 RESID 45 (D): H 10.727 10.727 8.471 2.256 RESID 46 (K): N 115.902 115.902 117.290 -1.388 RESID 46 (K): HA 4.358 4.358 4.287 0.071 RESID 46 (K): C 176.450 176.450 176.709 -0.259 RESID 46 (K): CA 54.774 54.774 56.384 -1.610 RESID 46 (K): CB 33.189 33.189 32.155 1.034 RESID 46 (K): H 7.475 7.475 8.011 -0.536 RESID 47 (N): N 117.709 117.709 119.823 -2.114 RESID 47 (N): HA 5.150 5.150 5.040 0.110 RESID 47 (N): C 170.657 170.657 173.847 -3.190 RESID 47 (N): CA 51.540 51.540 51.433 0.107 RESID 47 (N): CB 41.556 41.556 39.327 2.229 RESID 47 (N): H 7.410 7.410 7.460 -0.050 RESID 48 (P): HA 4.366 4.366 4.629 -0.263 RESID 48 (P): C 174.739 174.739 176.234 -1.495 RESID 48 (P): CA 64.112 64.112 62.209 1.903 RESID 48 (P): CB 31.524 31.524 32.642 -1.118 RESID 49 (D): N 117.619 117.619 117.240 0.379 RESID 49 (D): HA 4.377 4.377 4.496 -0.119 RESID 49 (D): C 177.335 177.335 176.167 1.168 RESID 49 (D): CA 54.585 54.585 55.157 -0.572 RESID 49 (D): CB 40.254 40.254 40.992 -0.738 RESID 49 (D): H 8.679 8.679 8.304 0.375 RESID 50 (N): N 114.537 114.537 118.379 -3.842 RESID 50 (N): HA 5.200 5.200 4.722 0.478 RESID 50 (N): C 178.245 178.245 174.306 3.939 RESID 50 (N): CA 50.135 50.135 52.186 -2.051 RESID 50 (N): CB 39.576 39.576 38.683 0.893 RESID 50 (N): H 7.341 7.341 8.265 -0.924 RESID 51 (P): HA 4.364 4.364 4.522 -0.158 RESID 51 (P): C 173.714 173.714 177.662 -3.948 RESID 51 (P): CA 64.618 64.618 63.283 1.335 RESID 51 (P): CB 32.101 32.101 31.939 0.162 RESID 52 (E): N 118.597 118.597 121.415 -2.818 RESID 52 (E): HA 4.188 4.188 4.087 0.101 RESID 52 (E): C 173.216 173.216 177.757 -4.541 RESID 52 (E): CA 58.950 58.950 60.205 -1.254 RESID 52 (E): CB 29.199 29.199 29.372 -0.173 RESID 52 (E): H 8.048 8.048 8.705 -0.657 RESID 53 (A): N 122.149 122.149 121.116 1.033 RESID 53 (A): HA 3.974 3.974 4.274 -0.300 RESID 53 (A): C 173.485 173.485 179.448 -5.963 RESID 53 (A): CA 55.071 55.071 54.972 0.099 RESID 53 (A): CB 17.777 17.777 18.179 -0.402 RESID 53 (A): H 7.606 7.606 8.131 -0.525 RESID 54 (A): N 119.475 119.475 121.238 -1.763 RESID 54 (A): HA 4.227 4.227 4.256 -0.029 RESID 54 (A): C 171.125 171.125 179.370 -8.245 RESID 54 (A): CA 55.171 55.171 54.716 0.455 RESID 54 (A): CB 17.847 17.847 18.608 -0.760 RESID 54 (A): H 7.680 7.680 8.289 -0.609 RESID 55 (D): N 120.134 120.134 119.229 0.905 RESID 55 (D): HA 4.421 4.421 4.348 0.073 RESID 55 (D): C 173.088 173.088 178.592 -5.504 RESID 55 (D): CA 57.406 57.406 57.788 -0.382 RESID 55 (D): CB 40.329 40.329 40.983 -0.654 RESID 55 (D): H 7.983 7.983 8.067 -0.084 RESID 56 (K): N 120.915 120.915 119.843 1.072 RESID 56 (K): HA 3.910 3.910 3.862 0.048 RESID 56 (K): C 173.210 173.210 178.793 -5.583 RESID 56 (K): CA 58.481 58.481 58.814 -0.333 RESID 56 (K): CB 30.908 30.908 31.561 -0.653 RESID 56 (K): H 7.758 7.758 7.925 -0.167 RESID 57 (F): N 120.024 120.024 119.691 0.333 RESID 57 (F): HA 4.005 4.005 4.133 -0.128 RESID 57 (F): C 174.430 174.430 177.327 -2.897 RESID 57 (F): CA 61.540 61.540 59.736 1.804 RESID 57 (F): CB 39.088 39.088 38.591 0.497 RESID 57 (F): H 8.861 8.861 8.693 0.168 RESID 58 (K): N 119.306 119.306 119.741 -0.435 RESID 58 (K): HA 3.953 3.953 3.686 0.267 RESID 58 (K): C 172.875 172.875 178.602 -5.727 RESID 58 (K): CA 59.861 59.861 59.950 -0.089 RESID 58 (K): CB 32.309 32.309 32.361 -0.052 RESID 58 (K): H 7.846 7.846 8.066 -0.220 RESID 59 (E): N 119.732 119.732 118.488 1.244 RESID 59 (E): HA 4.049 4.049 4.117 -0.068 RESID 59 (E): C 171.935 171.935 179.094 -7.159 RESID 59 (E): CA 59.473 59.473 59.040 0.433 RESID 59 (E): CB 29.827 29.827 29.283 0.544 RESID 59 (E): H 7.732 7.732 8.121 -0.389 RESID 60 (I): N 119.074 119.074 121.614 -2.540 RESID 60 (I): HA 3.688 3.688 3.705 -0.017 RESID 60 (I): C 174.424 174.424 178.255 -3.831 RESID 60 (I): CA 65.274 65.274 66.082 -0.808 RESID 60 (I): CB 38.447 38.447 37.855 0.592 RESID 60 (I): H 8.429 8.429 8.584 -0.155 RESID 61 (N): N 120.038 120.038 117.136 2.902 RESID 61 (N): HA 4.301 4.301 4.403 -0.102 RESID 61 (N): C 174.271 174.271 177.031 -2.760 RESID 61 (N): CA 56.556 56.556 55.957 0.599 RESID 61 (N): CB 38.283 38.283 38.277 0.006 RESID 61 (N): H 8.025 8.025 8.470 -0.445 RESID 62 (N): N 119.502 119.502 118.280 1.222 RESID 62 (N): HA 4.310 4.310 4.532 -0.222 RESID 62 (N): C 176.042 176.042 177.401 -1.359 RESID 62 (N): CA 56.548 56.548 55.644 0.904 RESID 62 (N): CB 38.721 38.721 38.508 0.213 RESID 62 (N): H 8.042 8.042 7.927 0.115 RESID 63 (A): N 119.769 119.769 123.180 -3.411 RESID 63 (A): HA 3.686 3.686 3.821 -0.135 RESID 63 (A): C 173.564 173.564 179.301 -5.737 RESID 63 (A): CA 55.540 55.540 55.005 0.535 RESID 63 (A): CB 18.506 18.506 17.852 0.654 RESID 63 (A): H 7.944 7.944 8.411 -0.467 RESID 64 (H): N 115.292 115.292 118.806 -3.514 RESID 64 (H): HA 3.527 3.527 4.115 -0.588 RESID 64 (H): CA 60.384 60.384 59.596 0.787 RESID 64 (H): CB 29.935 29.935 29.599 0.337 RESID 64 (H): H 8.055 8.055 8.474 -0.419 RESID 65 (A): N 122.093 122.093 121.184 0.909 RESID 65 (A): HA 3.506 3.506 3.927 -0.421 RESID 65 (A): C 172.454 172.454 179.464 -7.010 RESID 65 (A): CA 54.991 54.991 54.064 0.927 RESID 65 (A): CB 18.138 18.138 19.143 -1.005 RESID 65 (A): H 7.944 7.944 8.050 -0.106 RESID 66 (I): N 115.954 115.954 118.946 -2.992 RESID 66 (I): HA 3.458 3.458 3.658 -0.200 RESID 66 (I): C 175.394 175.394 178.240 -2.846 RESID 66 (I): CA 63.608 63.608 63.556 0.052 RESID 66 (I): CB 37.989 37.989 36.491 1.498 RESID 66 (I): H 7.358 7.358 8.089 -0.731 RESID 67 (L): N 111.268 111.268 115.920 -4.652 RESID 67 (L): HA 3.675 3.675 4.017 -0.342 RESID 67 (L): C 174.490 174.490 178.134 -3.644 RESID 67 (L): CA 56.567 56.567 55.869 0.698 RESID 67 (L): CB 42.054 42.054 39.481 2.573 RESID 67 (L): H 7.743 7.743 7.622 0.121 RESID 68 (T): N 103.399 103.399 109.881 -6.482 RESID 68 (T): HA 4.023 4.023 4.258 -0.235 RESID 68 (T): C 178.796 178.796 173.313 5.483 RESID 68 (T): CA 61.672 61.672 61.626 0.046 RESID 68 (T): CB 69.052 69.052 69.082 -0.030 RESID 68 (T): H 7.104 7.104 7.280 -0.176 RESID 69 (D): N 125.057 125.057 122.321 2.736 RESID 69 (D): HA 4.701 4.701 4.687 0.014 RESID 69 (D): C 177.204 177.204 176.261 0.943 RESID 69 (D): CA 52.759 52.759 52.973 -0.214 RESID 69 (D): CB 42.751 42.751 43.044 -0.293 RESID 69 (D): H 7.076 7.076 7.416 -0.340 RESID 70 (A): N 128.178 128.178 129.799 -1.621 RESID 70 (A): HA 3.897 3.897 4.064 -0.167 RESID 70 (A): C 171.909 171.909 179.006 -7.097 RESID 70 (A): CA 55.826 55.826 54.955 0.871 RESID 70 (A): CB 18.474 18.474 18.627 -0.153 RESID 70 (A): H 8.761 8.761 8.837 -0.076 RESID 71 (T): N 113.629 113.629 114.920 -1.291 RESID 71 (T): HA 3.981 3.981 4.177 -0.196 RESID 71 (T): C 175.038 175.038 176.695 -1.657 RESID 71 (T): CA 66.164 66.164 66.050 0.114 RESID 71 (T): CB 68.319 68.319 68.806 -0.487 RESID 71 (T): H 7.957 7.957 8.008 -0.051 RESID 72 (K): N 122.501 122.501 121.259 1.242 RESID 72 (K): HA 3.810 3.810 4.081 -0.271 RESID 72 (K): C 173.814 173.814 179.012 -5.198 RESID 72 (K): CA 60.291 60.291 59.767 0.524 RESID 72 (K): CB 32.806 32.806 32.250 0.556 RESID 72 (K): H 8.309 8.309 9.241 -0.932 RESID 73 (R): N 120.595 120.595 118.248 2.347 RESID 73 (R): HA 3.603 3.603 4.192 -0.589 RESID 73 (R): C 174.477 174.477 177.779 -3.302 RESID 73 (R): CA 60.829 60.829 58.484 2.345 RESID 73 (R): H 9.258 9.258 7.885 1.373 RESID 74 (N): N 115.425 115.425 119.596 -4.171 RESID 74 (N): HA 4.431 4.431 4.510 -0.079 RESID 74 (N): C 174.296 174.296 177.939 -3.643 RESID 74 (N): CA 56.710 56.710 56.761 -0.051 RESID 74 (N): CB 38.730 38.730 38.376 0.354 RESID 74 (N): H 7.534 7.534 7.826 -0.292 RESID 75 (I): N 119.020 119.020 118.465 0.555 RESID 75 (I): HA 3.633 3.633 4.021 -0.388 RESID 75 (I): C 174.667 174.667 177.240 -2.573 RESID 75 (I): CA 65.505 65.505 64.049 1.456 RESID 75 (I): CB 38.225 38.225 36.514 1.710 RESID 75 (I): H 7.656 7.656 8.385 -0.729 RESID 76 (Y): N 121.913 121.913 121.938 -0.025 RESID 76 (Y): HA 4.015 4.015 4.122 -0.107 RESID 76 (Y): C 173.323 173.323 176.662 -3.339 RESID 76 (Y): CA 61.547 61.547 62.164 -0.617 RESID 76 (Y): CB 38.753 38.753 38.202 0.551 RESID 76 (Y): H 8.894 8.894 7.714 1.180 RESID 77 (D): N 120.151 120.151 117.504 2.647 RESID 77 (D): HA 4.337 4.337 4.421 -0.084 RESID 77 (D): C 174.321 174.321 177.972 -3.651 RESID 77 (D): CA 56.919 56.919 55.516 1.403 RESID 77 (D): CB 39.985 39.985 41.392 -1.407 RESID 77 (D): H 9.151 9.151 7.856 1.295 RESID 78 (K): N 117.659 117.659 119.628 -1.969 RESID 78 (K): HA 3.927 3.927 4.069 -0.142 RESID 78 (K): C 174.237 174.237 177.521 -3.284 RESID 78 (K): CA 58.413 58.413 58.540 -0.127 RESID 78 (K): CB 33.642 33.642 32.698 0.944 RESID 78 (K): H 7.378 7.378 8.220 -0.842 RESID 79 (Y): N 115.151 115.151 115.864 -0.713 RESID 79 (Y): HA 4.621 4.621 4.669 -0.048 RESID 79 (Y): C 175.424 175.424 178.033 -2.609 RESID 79 (Y): CA 56.573 56.573 59.375 -2.802 RESID 79 (Y): H 8.505 8.505 7.988 0.517 RESID 80 (G): N 110.813 110.813 107.173 3.640 RESID 80 (G): C 177.481 177.481 175.809 1.672 RESID 80 (G): CA 45.545 45.545 47.069 -1.524 RESID 80 (G): H 8.222 8.222 8.932 -0.710 RESID 81 (S): N 117.578 117.578 117.855 -0.277 RESID 81 (S): C 174.532 174.532 176.246 -1.714 RESID 81 (S): CA 61.579 61.579 60.785 0.794 RESID 81 (S): H 8.883 8.883 8.419 0.464 RESID 82 (L): N 123.998 123.998 122.226 1.772 RESID 82 (L): HA 4.271 4.271 4.541 -0.270 RESID 82 (L): C 173.400 173.400 178.806 -5.406 RESID 82 (L): CA 57.932 57.932 57.379 0.553 RESID 82 (L): CB 41.387 41.387 41.722 -0.335 RESID 82 (L): H 8.920 8.920 8.101 0.819 RESID 83 (G): N 105.677 105.677 107.394 -1.717 RESID 83 (G): C 177.230 177.230 176.475 0.755 RESID 83 (G): CA 47.648 47.648 47.883 -0.235 RESID 83 (G): H 7.565 7.565 8.982 -1.417 RESID 84 (L): N 119.542 119.542 121.382 -1.840 RESID 84 (L): HA 4.059 4.059 4.256 -0.197 RESID 84 (L): C 173.036 173.036 177.951 -4.915 RESID 84 (L): CA 57.433 57.433 56.985 0.448 RESID 84 (L): H 7.495 7.495 7.874 -0.379 RESID 85 (Y): N 121.424 121.424 118.761 2.663 RESID 85 (Y): HA 4.258 4.258 4.275 -0.017 RESID 85 (Y): CA 60.970 60.970 60.897 0.073 RESID 85 (Y): CB 38.308 38.308 37.851 0.457 RESID 85 (Y): H 7.894 7.894 7.632 0.262 RESID 86 (V): N 120.088 120.088 119.422 0.666 RESID 86 (V): HA 3.276 3.276 3.409 -0.133 RESID 86 (V): C 174.300 174.300 177.295 -2.995 RESID 86 (V): CA 66.309 66.309 64.140 2.169 RESID 86 (V): CB 31.674 31.674 31.116 0.558 RESID 86 (V): H 8.402 8.402 8.493 -0.091 RESID 87 (A): N 121.800 121.800 123.119 -1.319 RESID 87 (A): HA 3.737 3.737 3.943 -0.206 RESID 87 (A): C 172.312 172.312 179.352 -7.040 RESID 87 (A): CA 54.443 54.443 55.175 -0.732 RESID 87 (A): CB 18.401 18.401 18.332 0.069 RESID 87 (A): H 8.317 8.317 7.656 0.661 RESID 88 (E): N 118.012 118.012 117.180 0.832 RESID 88 (E): HA 3.875 3.875 4.020 -0.145 RESID 88 (E): C 174.071 174.071 178.735 -4.664 RESID 88 (E): CA 58.766 58.766 58.721 0.045 RESID 88 (E): CB 29.549 29.549 29.748 -0.199 RESID 88 (E): H 7.777 7.777 7.971 -0.194 RESID 89 (Q): N 116.164 116.164 116.820 -0.656 RESID 89 (Q): HA 3.711 3.711 4.097 -0.386 RESID 89 (Q): C 174.572 174.572 177.524 -2.952 RESID 89 (Q): CA 57.045 57.045 57.783 -0.738 RESID 89 (Q): CB 28.664 28.664 29.360 -0.696 RESID 89 (Q): H 7.704 7.704 7.572 0.132 RESID 90 (F): N 114.734 114.734 117.094 -2.360 RESID 90 (F): HA 4.710 4.710 4.491 0.219 RESID 90 (F): C 175.715 175.715 175.651 0.064 RESID 90 (F): CA 57.405 57.405 58.891 -1.486 RESID 90 (F): CB 40.203 40.203 40.020 0.183 RESID 90 (F): H 8.241 8.241 8.449 -0.208 RESID 91 (G): N 111.234 111.234 107.196 4.038 RESID 91 (G): C 176.788 176.788 174.865 1.923 RESID 91 (G): CA 45.170 45.170 44.609 0.561 RESID 91 (G): H 7.668 7.668 7.215 0.453 RESID 92 (E): N 123.392 123.392 124.824 -1.432 RESID 92 (E): HA 3.842 3.842 3.852 -0.010 RESID 92 (E): C 174.798 174.798 178.073 -3.275 RESID 92 (E): CA 59.258 59.258 59.946 -0.688 RESID 92 (E): CB 29.618 29.618 29.532 0.086 RESID 92 (E): H 8.793 8.793 8.787 0.006 RESID 93 (E): N 118.621 118.621 118.445 0.176 RESID 93 (E): HA 4.185 4.185 4.068 0.117 RESID 93 (E): C 175.143 175.143 177.910 -2.767 RESID 93 (E): CA 57.885 57.885 58.562 -0.677 RESID 93 (E): CB 29.067 29.067 28.841 0.226 RESID 93 (E): H 9.356 9.356 8.749 0.607 RESID 94 (N): N 116.563 116.563 117.824 -1.261 RESID 94 (N): HA 4.911 4.911 4.775 0.136 RESID 94 (N): C 176.192 176.192 177.571 -1.379 RESID 94 (N): CA 53.311 53.311 54.990 -1.679 RESID 94 (N): CB 39.744 39.744 39.051 0.693 RESID 94 (N): H 7.881 7.881 7.772 0.109 RESID 95 (V): N 119.858 119.858 118.911 0.947 RESID 95 (V): HA 3.740 3.740 3.671 0.069 RESID 95 (V): C 175.715 175.715 177.322 -1.607 RESID 95 (V): CA 65.498 65.498 66.726 -1.228 RESID 95 (V): CB 31.966 31.966 31.362 0.604 RESID 95 (V): H 7.405 7.405 8.478 -1.073 RESID 96 (N): N 116.409 116.409 116.560 -0.151 RESID 96 (N): HA 4.458 4.458 4.556 -0.098 RESID 96 (N): C 175.322 175.322 176.766 -1.444 RESID 96 (N): CA 55.718 55.718 55.812 -0.095 RESID 96 (N): CB 38.216 38.216 38.301 -0.085 RESID 96 (N): H 8.356 8.356 8.045 0.311 RESID 97 (T): N 111.266 111.266 113.960 -2.694 RESID 97 (T): HA 3.993 3.993 4.156 -0.163 RESID 97 (T): C 177.418 177.418 175.774 1.644 RESID 97 (T): CA 63.604 63.604 65.655 -2.051 RESID 97 (T): CB 69.162 69.162 69.076 0.086 RESID 97 (T): H 7.575 7.575 8.365 -0.790 RESID 98 (Y): N 119.963 119.963 120.291 -0.328 RESID 98 (Y): HA 4.322 4.322 4.347 -0.025 RESID 98 (Y): CA 59.198 59.198 59.460 -0.262 RESID 98 (Y): CB 39.244 39.244 39.422 -0.178 RESID 98 (Y): H 7.480 7.480 7.883 -0.403 RESID 99 (F): HA 4.560 4.560 4.383 0.177 RESID 99 (F): C 177.317 177.317 175.780 1.537 RESID 99 (F): CA 57.993 57.993 57.682 0.311 RESID 99 (F): CB 40.642 40.642 40.322 0.320 N HA C CA CB H RESID 3 (D): -2.943 -0.121 -0.104 0.626 -0.795 -0.114 RESID 4 (Q): 0.823 -0.205 -0.407 0.673 -0.528 -0.146 RESID 5 (R): -0.865 -0.129 -0.988 -0.572 -0.287 -0.405 RESID 6 (Q): 2.651 -0.353 0.244 1.736 -1.292 0.448 RESID 7 (R): -0.644 0.022 -1.842 -1.794 0.731 -0.518 RESID 8 (S): 1.071 0.079 1.592 -2.570 0.963 -0.182 RESID 9 (L): 7.386 -0.076 -2.776 -1.440 1.522 0.203 RESID 10 (S): -0.123 0.339 1.700 -3.119 0.812 0.481 RESID 11 (T): -0.362 0.055 2.707 0.334 0.292 0.762 RESID 12 (S): -5.459 0.243 0.951 -1.281 0.765 -0.795 RESID 13 (G): 3.158 ----- 4.124 0.103 ----- 0.007 RESID 14 (E): -1.027 -0.128 -1.874 0.605 0.078 -0.269 RESID 15 (S): -1.047 ----- ----- ----- ----- -0.364 RESID 16 (L): -0.618 -0.229 -4.503 -0.177 0.622 -0.099 RESID 17 (Y): -2.902 -0.455 -5.009 -0.446 -0.244 -1.124 RESID 18 (H): 0.985 0.032 ----- -0.330 -0.691 -0.023 RESID 19 (V): 2.550 -0.102 -1.409 0.112 -0.462 0.231 RESID 20 (L): -2.118 0.041 -1.399 -1.879 0.249 -0.742 RESID 21 (G): 2.494 ----- 2.881 0.560 ----- 0.419 RESID 22 (L): 3.003 -0.127 1.687 0.059 2.738 0.280 RESID 23 (D): -0.785 -0.155 -0.974 -1.690 1.624 -0.475 RESID 24 (K): -2.280 -1.145 0.358 -0.184 0.743 -0.685 RESID 25 (N): -0.152 -0.345 1.951 0.040 -0.747 -0.112 RESID 26 (A): -1.635 0.067 -1.983 0.338 1.127 0.083 RESID 27 (T): -1.401 0.056 -0.069 0.979 1.193 0.952 RESID 28 (S): -2.081 -0.142 -0.589 -0.375 -0.407 0.241 RESID 29 (D): -1.645 -0.027 -4.357 -0.319 0.556 -0.227 RESID 30 (D): 0.978 -0.143 -6.058 0.211 -0.119 0.083 RESID 31 (I): 0.727 -0.196 -3.470 0.145 0.365 -0.175 RESID 32 (K): -0.578 -0.308 -6.306 2.317 0.524 -0.094 RESID 33 (K): -1.515 -0.105 -6.942 0.257 0.433 0.466 RESID 34 (S): -0.336 0.058 -0.690 -0.463 -0.011 -0.170 RESID 35 (Y): -3.751 -0.281 -0.685 0.427 0.315 0.782 RESID 36 (R): -1.270 -0.066 -5.519 0.965 0.568 -0.070 RESID 37 (K): -2.087 -0.025 -7.187 0.002 0.540 -0.692 RESID 38 (L): 2.320 -0.300 -4.803 0.898 0.106 0.715 RESID 39 (A): -0.322 -0.107 -6.284 0.056 -1.267 0.713 RESID 40 (L): 0.303 0.088 -6.007 0.646 1.972 -0.619 RESID 41 (K): -3.339 0.089 -3.855 -0.180 0.755 -0.663 RESID 42 (Y): -0.512 -0.033 4.317 0.652 -0.141 -0.035 RESID 43 (H): -1.736 -0.441 ----- 0.381 0.037 -0.548 RESID 44 (P): ----- -0.064 -5.539 -0.381 0.019 ----- RESID 45 (D): 6.208 -0.096 -3.028 1.558 -0.520 2.256 RESID 46 (K): -1.388 0.071 -0.259 -1.610 1.034 -0.536 RESID 47 (N): -2.114 0.110 -3.190 0.107 2.229 -0.050 RESID 48 (P): ----- -0.263 -1.495 1.903 -1.118 ----- RESID 49 (D): 0.379 -0.119 1.168 -0.572 -0.738 0.375 RESID 50 (N): -3.842 0.478 3.939 -2.051 0.893 -0.924 RESID 51 (P): ----- -0.158 -3.948 1.335 0.162 ----- RESID 52 (E): -2.818 0.101 -4.541 -1.254 -0.173 -0.657 RESID 53 (A): 1.033 -0.300 -5.963 0.099 -0.402 -0.525 RESID 54 (A): -1.763 -0.029 -8.245 0.455 -0.760 -0.609 RESID 55 (D): 0.905 0.073 -5.504 -0.382 -0.654 -0.084 RESID 56 (K): 1.072 0.048 -5.583 -0.333 -0.653 -0.167 RESID 57 (F): 0.333 -0.128 -2.897 1.804 0.497 0.168 RESID 58 (K): -0.435 0.267 -5.727 -0.089 -0.052 -0.220 RESID 59 (E): 1.244 -0.068 -7.159 0.433 0.544 -0.389 RESID 60 (I): -2.540 -0.017 -3.831 -0.808 0.592 -0.155 RESID 61 (N): 2.902 -0.102 -2.760 0.599 0.006 -0.445 RESID 62 (N): 1.222 -0.222 -1.359 0.904 0.213 0.115 RESID 63 (A): -3.411 -0.135 -5.737 0.535 0.654 -0.467 RESID 64 (H): -3.514 -0.588 ----- 0.787 0.337 -0.419 RESID 65 (A): 0.909 -0.421 -7.010 0.927 -1.005 -0.106 RESID 66 (I): -2.992 -0.200 -2.846 0.052 1.498 -0.731 RESID 67 (L): -4.652 -0.342 -3.644 0.698 2.573 0.121 RESID 68 (T): -6.482 -0.235 5.483 0.046 -0.030 -0.176 RESID 69 (D): 2.736 0.014 0.943 -0.214 -0.293 -0.340 RESID 70 (A): -1.621 -0.167 -7.097 0.871 -0.153 -0.076 RESID 71 (T): -1.291 -0.196 -1.657 0.114 -0.487 -0.051 RESID 72 (K): 1.242 -0.271 -5.198 0.524 0.556 -0.932 RESID 73 (R): 2.347 -0.589 -3.302 2.345 ----- 1.373 RESID 74 (N): -4.171 -0.079 -3.643 -0.051 0.354 -0.292 RESID 75 (I): 0.555 -0.388 -2.573 1.456 1.710 -0.729 RESID 76 (Y): -0.025 -0.107 -3.339 -0.617 0.551 1.180 RESID 77 (D): 2.647 -0.084 -3.651 1.403 -1.407 1.295 RESID 78 (K): -1.969 -0.142 -3.284 -0.127 0.944 -0.842 RESID 79 (Y): -0.713 -0.048 -2.609 -2.802 ----- 0.517 RESID 80 (G): 3.640 ----- 1.672 -1.524 ----- -0.710 RESID 81 (S): -0.277 ----- -1.714 0.794 ----- 0.464 RESID 82 (L): 1.772 -0.270 -5.406 0.553 -0.335 0.819 RESID 83 (G): -1.717 ----- 0.755 -0.235 ----- -1.417 RESID 84 (L): -1.840 -0.197 -4.915 0.448 ----- -0.379 RESID 85 (Y): 2.663 -0.017 ----- 0.073 0.457 0.262 RESID 86 (V): 0.666 -0.133 -2.995 2.169 0.558 -0.091 RESID 87 (A): -1.319 -0.206 -7.040 -0.732 0.069 0.661 RESID 88 (E): 0.832 -0.145 -4.664 0.045 -0.199 -0.194 RESID 89 (Q): -0.656 -0.386 -2.952 -0.738 -0.696 0.132 RESID 90 (F): -2.360 0.219 0.064 -1.486 0.183 -0.208 RESID 91 (G): 4.038 ----- 1.923 0.561 ----- 0.453 RESID 92 (E): -1.432 -0.010 -3.275 -0.688 0.086 0.006 RESID 93 (E): 0.176 0.117 -2.767 -0.677 0.226 0.607 RESID 94 (N): -1.261 0.136 -1.379 -1.679 0.693 0.109 RESID 95 (V): 0.947 0.069 -1.607 -1.228 0.604 -1.073 RESID 96 (N): -0.151 -0.098 -1.444 -0.095 -0.085 0.311 RESID 97 (T): -2.694 -0.163 1.644 -2.051 0.086 -0.790 RESID 98 (Y): -0.328 -0.025 ----- -0.262 -0.178 -0.403 RESID 99 (F): ----- 0.177 1.537 0.311 0.320 ----- DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 93 Average Difference: 0.370 +/- 2.343 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 101 Average Difference: 0.088 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 3.825 ppm Count: 92 Average Difference: 2.313 +/- 3.063 ppm DATA CS_STAT_INFO CA RMS: 1.076 ppm Count: 97 Average Difference: 0.010 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 0.838 ppm Count: 88 Average Difference: -0.244 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 93 Average Difference: 0.069 +/- 0.595 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.245 0.046 RESID 2 (A): C 175.019 175.019 177.130 -2.111 RESID 2 (A): CA 52.571 52.571 52.282 0.289 RESID 2 (A): CB 19.119 19.119 18.949 0.170 RESID 3 (D): N 120.192 120.192 122.866 -2.674 RESID 3 (D): HA 4.485 4.485 4.458 0.027 RESID 3 (D): C 175.549 175.549 176.006 -0.457 RESID 3 (D): CA 54.252 54.252 55.299 -1.047 RESID 3 (D): CB 41.232 41.232 41.910 -0.678 RESID 3 (D): H 8.336 8.336 8.479 -0.143 RESID 4 (Q): N 121.286 121.286 121.344 -0.058 RESID 4 (Q): HA 4.202 4.202 4.283 -0.081 RESID 4 (Q): C 175.579 175.579 175.223 0.356 RESID 4 (Q): CA 56.326 56.326 56.388 -0.062 RESID 4 (Q): CB 29.117 29.117 28.423 0.694 RESID 4 (Q): H 8.404 8.404 8.395 0.009 RESID 5 (R): N 121.138 121.138 124.368 -3.230 RESID 5 (R): HA 4.164 4.164 4.429 -0.265 RESID 5 (R): C 175.327 175.327 175.712 -0.385 RESID 5 (R): CA 56.776 56.776 55.965 0.811 RESID 5 (R): CB 30.511 30.511 31.387 -0.876 RESID 5 (R): H 8.281 8.281 8.830 -0.549 RESID 6 (Q): N 120.348 120.348 117.047 3.301 RESID 6 (Q): HA 4.189 4.189 4.654 -0.465 RESID 6 (Q): C 175.838 175.838 175.148 0.690 RESID 6 (Q): CA 56.208 56.208 54.528 1.680 RESID 6 (Q): CB 29.131 29.131 32.494 -3.363 RESID 6 (Q): H 8.253 8.253 7.439 0.814 RESID 7 (R): N 121.761 121.761 123.156 -1.395 RESID 7 (R): HA 4.241 4.241 3.968 0.273 RESID 7 (R): C 175.708 175.708 177.821 -2.113 RESID 7 (R): CA 56.336 56.336 59.480 -3.144 RESID 7 (R): CB 30.771 30.771 29.843 0.928 RESID 7 (R): H 8.211 8.211 8.899 -0.688 RESID 8 (S): N 116.450 116.450 114.543 1.907 RESID 8 (S): HA 4.384 4.384 4.220 0.164 RESID 8 (S): C 177.569 177.569 175.895 1.674 RESID 8 (S): CA 58.298 58.298 60.853 -2.555 RESID 8 (S): CB 63.786 63.786 62.789 0.997 RESID 8 (S): H 8.220 8.220 8.334 -0.114 RESID 9 (L): N 123.709 123.709 116.797 6.912 RESID 9 (L): HA 4.354 4.354 4.461 -0.107 RESID 9 (L): C 174.915 174.915 177.844 -2.929 RESID 9 (L): CA 54.976 54.976 56.809 -1.833 RESID 9 (L): CB 42.678 42.678 41.392 1.286 RESID 9 (L): H 8.091 8.091 7.705 0.386 RESID 10 (S): N 115.478 115.478 115.179 0.299 RESID 10 (S): HA 4.561 4.561 4.347 0.214 RESID 10 (S): C 177.096 177.096 175.225 1.871 RESID 10 (S): CA 58.016 58.016 60.580 -2.564 RESID 10 (S): CB 64.062 64.062 64.532 -0.470 RESID 10 (S): H 8.187 8.187 8.139 0.048 RESID 11 (T): N 114.393 114.393 114.611 -0.218 RESID 11 (T): HA 4.516 4.516 4.592 -0.076 RESID 11 (T): C 177.232 177.232 174.275 2.957 RESID 11 (T): CA 61.740 61.740 61.242 0.498 RESID 11 (T): CB 69.478 69.478 70.066 -0.588 RESID 11 (T): H 8.180 8.180 7.962 0.218 RESID 12 (S): N 117.125 117.125 121.559 -4.434 RESID 12 (S): HA 4.391 4.391 4.433 -0.042 RESID 12 (S): C 176.856 176.856 176.307 0.549 RESID 12 (S): CA 58.537 58.537 59.528 -0.991 RESID 12 (S): CB 63.915 63.915 63.411 0.504 RESID 12 (S): H 8.171 8.171 8.737 -0.566 RESID 13 (G): N 111.544 111.544 108.585 2.959 RESID 13 (G): C 178.243 178.243 174.196 4.047 RESID 13 (G): CA 45.480 45.480 45.185 0.295 RESID 13 (G): H 8.381 8.381 8.063 0.318 RESID 14 (E): N 119.223 119.223 119.541 -0.318 RESID 14 (E): HA 4.440 4.440 4.447 -0.007 RESID 14 (E): C 174.876 174.876 176.165 -1.289 RESID 14 (E): CA 56.424 56.424 55.918 0.506 RESID 14 (E): CB 30.978 30.978 31.188 -0.210 RESID 14 (E): H 8.149 8.149 8.130 0.019 RESID 15 (S): N 117.752 117.752 118.171 -0.419 RESID 15 (S): H 8.437 8.437 8.734 -0.297 RESID 16 (L): N 121.072 121.072 121.281 -0.209 RESID 16 (L): HA 3.861 3.861 4.085 -0.224 RESID 16 (L): C 174.423 174.423 178.969 -4.546 RESID 16 (L): CA 57.425 57.425 57.744 -0.319 RESID 16 (L): CB 41.676 41.676 41.058 0.618 RESID 16 (L): H 8.233 8.233 8.501 -0.268 RESID 17 (Y): N 111.961 111.961 115.187 -3.226 RESID 17 (Y): HA 3.662 3.662 4.136 -0.474 RESID 17 (Y): C 173.256 173.256 178.112 -4.856 RESID 17 (Y): CA 61.866 61.866 61.885 -0.019 RESID 17 (Y): CB 37.407 37.407 37.674 -0.267 RESID 17 (Y): H 6.929 6.929 8.040 -1.111 RESID 18 (H): N 119.254 119.254 117.765 1.489 RESID 18 (H): HA 4.439 4.439 4.407 0.032 RESID 18 (H): CA 58.914 58.914 59.388 -0.474 RESID 18 (H): CB 29.615 29.615 30.628 -1.013 RESID 18 (H): H 7.672 7.672 7.543 0.129 RESID 19 (V): N 120.746 120.746 118.817 1.929 RESID 19 (V): HA 3.705 3.705 3.857 -0.152 RESID 19 (V): C 175.643 175.643 177.110 -1.467 RESID 19 (V): CA 65.533 65.533 65.737 -0.204 RESID 19 (V): CB 31.465 31.465 31.418 0.047 RESID 19 (V): H 7.883 7.883 7.637 0.246 RESID 20 (L): N 114.576 114.576 118.690 -4.114 RESID 20 (L): HA 4.361 4.361 4.495 -0.134 RESID 20 (L): C 175.746 175.746 177.499 -1.753 RESID 20 (L): CA 53.281 53.281 55.000 -1.719 RESID 20 (L): CB 42.900 42.900 42.290 0.610 RESID 20 (L): H 6.626 6.626 7.663 -1.037 RESID 21 (G): N 109.239 109.239 107.583 1.656 RESID 21 (G): C 177.637 177.637 174.650 2.987 RESID 21 (G): CA 46.283 46.283 46.345 -0.062 RESID 21 (G): H 7.991 7.991 7.693 0.298 RESID 22 (L): N 119.495 119.495 115.382 4.113 RESID 22 (L): HA 4.767 4.767 4.802 -0.035 RESID 22 (L): C 177.306 177.306 175.788 1.518 RESID 22 (L): CA 52.882 52.882 52.889 -0.007 RESID 22 (L): CB 45.907 45.907 43.530 2.377 RESID 22 (L): H 7.765 7.765 7.343 0.422 RESID 23 (D): N 118.518 118.518 117.961 0.557 RESID 23 (D): HA 4.589 4.589 4.775 -0.186 RESID 23 (D): C 176.597 176.597 177.272 -0.675 RESID 23 (D): CA 52.031 52.031 52.819 -0.789 RESID 23 (D): CB 43.481 43.481 43.324 0.157 RESID 23 (D): H 7.977 7.977 8.280 -0.303 RESID 24 (K): N 115.499 115.499 118.415 -2.916 RESID 24 (K): HA 2.152 2.152 3.008 -0.856 RESID 24 (K): C 176.231 176.231 175.588 0.643 RESID 24 (K): CA 57.067 57.067 57.462 -0.396 RESID 24 (K): CB 32.362 32.362 31.900 0.462 RESID 24 (K): H 7.811 7.811 8.213 -0.402 RESID 25 (N): N 115.622 115.622 116.597 -0.975 RESID 25 (N): HA 4.525 4.525 4.719 -0.194 RESID 25 (N): C 176.698 176.698 174.897 1.801 RESID 25 (N): CA 52.873 52.873 52.891 -0.018 RESID 25 (N): CB 38.074 38.074 38.705 -0.631 RESID 25 (N): H 7.817 7.817 7.852 -0.035 RESID 26 (A): N 122.970 122.970 124.090 -1.120 RESID 26 (A): HA 4.359 4.359 4.438 -0.079 RESID 26 (A): C 173.847 173.847 176.610 -2.763 RESID 26 (A): CA 52.917 52.917 52.507 0.410 RESID 26 (A): CB 20.967 20.967 19.788 1.179 RESID 26 (A): H 7.646 7.646 7.337 0.309 RESID 27 (T): N 113.252 113.252 114.756 -1.504 RESID 27 (T): HA 4.657 4.657 4.459 0.198 RESID 27 (T): C 175.986 175.986 176.066 -0.080 RESID 27 (T): CA 60.427 60.427 59.576 0.851 RESID 27 (T): CB 71.702 71.702 70.435 1.267 RESID 27 (T): H 9.089 9.089 8.264 0.825 RESID 28 (S): N 115.961 115.961 119.198 -3.237 RESID 28 (S): HA 3.930 3.930 4.117 -0.187 RESID 28 (S): C 175.440 175.440 175.725 -0.285 RESID 28 (S): CA 62.515 62.515 61.611 0.904 RESID 28 (S): CB 62.713 62.713 62.881 -0.168 RESID 28 (S): H 9.095 9.095 8.854 0.241 RESID 29 (D): N 119.797 119.797 123.106 -3.309 RESID 29 (D): HA 4.403 4.403 4.364 0.039 RESID 29 (D): C 173.862 173.862 178.097 -4.235 RESID 29 (D): CA 57.783 57.783 57.962 -0.180 RESID 29 (D): CB 41.051 41.051 40.452 0.599 RESID 29 (D): H 8.122 8.122 7.738 0.384 RESID 30 (D): N 120.847 120.847 119.578 1.269 RESID 30 (D): HA 4.347 4.347 4.591 -0.244 RESID 30 (D): C 172.627 172.627 178.574 -5.947 RESID 30 (D): CA 57.689 57.689 56.904 0.785 RESID 30 (D): CB 40.982 40.982 41.004 -0.022 RESID 30 (D): H 7.851 7.851 7.723 0.128 RESID 31 (I): N 121.776 121.776 120.661 1.115 RESID 31 (I): HA 3.516 3.516 3.624 -0.108 RESID 31 (I): C 174.709 174.709 178.109 -3.400 RESID 31 (I): CA 65.486 65.486 65.490 -0.004 RESID 31 (I): CB 38.241 38.241 37.934 0.307 RESID 31 (I): H 8.122 8.122 7.957 0.165 RESID 32 (K): N 119.510 119.510 119.923 -0.413 RESID 32 (K): HA 4.077 4.077 4.275 -0.198 RESID 32 (K): C 172.959 172.959 179.189 -6.230 RESID 32 (K): CA 60.835 60.835 59.406 1.429 RESID 32 (K): CB 32.504 32.504 32.523 -0.019 RESID 32 (K): H 8.172 8.172 7.917 0.255 RESID 33 (K): N 119.042 119.042 120.277 -1.235 RESID 33 (K): HA 3.968 3.968 4.038 -0.070 RESID 33 (K): C 172.323 172.323 178.829 -6.506 RESID 33 (K): CA 60.006 60.006 59.700 0.306 RESID 33 (K): CB 32.713 32.713 32.307 0.406 RESID 33 (K): H 8.342 8.342 8.298 0.044 RESID 34 (S): N 115.060 115.060 114.733 0.327 RESID 34 (S): HA 4.260 4.260 4.112 0.148 RESID 34 (S): C 175.503 175.503 176.252 -0.749 RESID 34 (S): CA 61.734 61.734 61.373 0.361 RESID 34 (S): CB 63.088 63.088 63.218 -0.130 RESID 34 (S): H 8.161 8.161 8.375 -0.214 RESID 35 (Y): N 119.241 119.241 122.176 -2.935 RESID 35 (Y): HA 3.874 3.874 4.195 -0.321 RESID 35 (Y): C 176.352 176.352 177.141 -0.789 RESID 35 (Y): CA 61.869 61.869 61.772 0.097 RESID 35 (Y): CB 38.790 38.790 38.409 0.381 RESID 35 (Y): H 8.499 8.499 7.993 0.506 RESID 36 (R): N 116.674 116.674 117.786 -1.112 RESID 36 (R): HA 3.453 3.453 3.663 -0.210 RESID 36 (R): C 173.135 173.135 178.498 -5.363 RESID 36 (R): CA 59.610 59.610 58.545 1.065 RESID 36 (R): CB 29.879 29.879 29.419 0.460 RESID 36 (R): H 7.967 7.967 7.852 0.115 RESID 37 (K): N 116.974 116.974 119.157 -2.183 RESID 37 (K): HA 3.970 3.970 3.989 -0.019 RESID 37 (K): C 172.489 172.489 179.638 -7.149 RESID 37 (K): CA 59.377 59.377 59.182 0.195 RESID 37 (K): CB 32.757 32.757 32.095 0.662 RESID 37 (K): H 7.275 7.275 7.659 -0.384 RESID 38 (L): N 120.978 120.978 118.645 2.333 RESID 38 (L): HA 4.023 4.023 4.317 -0.294 RESID 38 (L): C 173.557 173.557 178.516 -4.959 RESID 38 (L): CA 57.404 57.404 56.440 0.964 RESID 38 (L): CB 42.368 42.368 42.051 0.317 RESID 38 (L): H 8.268 8.268 7.667 0.601 RESID 39 (A): N 122.700 122.700 123.244 -0.544 RESID 39 (A): HA 3.885 3.885 3.851 0.034 RESID 39 (A): C 172.721 172.721 178.947 -6.226 RESID 39 (A): CA 55.440 55.440 55.311 0.129 RESID 39 (A): CB 16.950 16.950 18.161 -1.211 RESID 39 (A): H 9.043 9.043 8.207 0.836 RESID 40 (L): N 114.462 114.462 114.064 0.398 RESID 40 (L): HA 4.032 4.032 3.956 0.076 RESID 40 (L): C 173.110 173.110 179.130 -6.020 RESID 40 (L): CA 57.309 57.309 56.701 0.608 RESID 40 (L): CB 42.034 42.034 40.116 1.918 RESID 40 (L): H 6.862 6.862 7.460 -0.598 RESID 41 (K): N 118.126 118.126 121.832 -3.706 RESID 41 (K): HA 3.842 3.842 3.777 0.065 RESID 41 (K): C 173.695 173.695 177.568 -3.873 RESID 41 (K): CA 58.742 58.742 59.090 -0.348 RESID 41 (K): CB 32.987 32.987 32.413 0.574 RESID 41 (K): H 7.135 7.135 7.587 -0.452 RESID 42 (Y): N 113.902 113.902 114.227 -0.325 RESID 42 (Y): HA 4.490 4.490 4.732 -0.242 RESID 42 (Y): C 178.884 178.884 174.734 4.150 RESID 42 (Y): CA 58.013 58.013 57.265 0.748 RESID 42 (Y): CB 38.510 38.510 37.740 0.769 RESID 42 (Y): H 7.756 7.756 7.845 -0.089 RESID 43 (H): N 120.909 120.909 122.342 -1.433 RESID 43 (H): HA 3.472 3.472 4.155 -0.683 RESID 43 (H): CA 56.899 56.899 55.632 1.267 RESID 43 (H): CB 31.125 31.125 31.270 -0.145 RESID 43 (H): H 7.134 7.134 7.549 -0.415 RESID 44 (P): HA 3.998 3.998 4.089 -0.091 RESID 44 (P): C 172.774 172.774 178.413 -5.639 RESID 44 (P): CA 65.605 65.605 66.164 -0.559 RESID 44 (P): CB 31.610 31.610 31.727 -0.117 RESID 45 (D): N 121.379 121.379 113.935 7.444 RESID 45 (D): HA 4.357 4.357 4.503 -0.146 RESID 45 (D): C 173.968 173.968 177.198 -3.230 RESID 45 (D): CA 56.771 56.771 54.700 2.071 RESID 45 (D): CB 40.123 40.123 40.795 -0.672 RESID 45 (D): H 10.727 10.727 8.487 2.240 RESID 46 (K): N 115.902 115.902 117.832 -1.930 RESID 46 (K): HA 4.358 4.358 4.158 0.200 RESID 46 (K): C 176.450 176.450 176.725 -0.275 RESID 46 (K): CA 54.774 54.774 56.919 -2.146 RESID 46 (K): CB 33.189 33.189 32.494 0.695 RESID 46 (K): H 7.475 7.475 8.158 -0.683 RESID 47 (N): N 117.709 117.709 118.731 -1.022 RESID 47 (N): HA 5.150 5.150 5.165 -0.015 RESID 47 (N): C 170.657 170.657 173.247 -2.590 RESID 47 (N): CA 51.540 51.540 51.129 0.411 RESID 47 (N): CB 41.556 41.556 38.862 2.694 RESID 47 (N): H 7.410 7.410 7.520 -0.110 RESID 48 (P): HA 4.366 4.366 4.489 -0.123 RESID 48 (P): C 174.739 174.739 176.413 -1.674 RESID 48 (P): CA 64.112 64.112 62.686 1.426 RESID 48 (P): CB 31.524 31.524 32.505 -0.981 RESID 49 (D): N 117.619 117.619 117.498 0.121 RESID 49 (D): HA 4.377 4.377 4.455 -0.078 RESID 49 (D): C 177.335 177.335 175.990 1.345 RESID 49 (D): CA 54.585 54.585 55.250 -0.665 RESID 49 (D): CB 40.254 40.254 41.080 -0.826 RESID 49 (D): H 8.679 8.679 8.432 0.247 RESID 50 (N): N 114.537 114.537 118.114 -3.577 RESID 50 (N): HA 5.200 5.200 4.654 0.546 RESID 50 (N): C 178.245 178.245 175.171 3.074 RESID 50 (N): CA 50.135 50.135 52.402 -2.267 RESID 50 (N): CB 39.576 39.576 38.058 1.518 RESID 50 (N): H 7.341 7.341 8.110 -0.769 RESID 51 (P): HA 4.364 4.364 4.444 -0.080 RESID 51 (P): C 173.714 173.714 178.050 -4.336 RESID 51 (P): CA 64.618 64.618 63.693 0.925 RESID 51 (P): CB 32.101 32.101 32.027 0.074 RESID 52 (E): N 118.597 118.597 120.994 -2.397 RESID 52 (E): HA 4.188 4.188 3.970 0.218 RESID 52 (E): C 173.216 173.216 178.254 -5.038 RESID 52 (E): CA 58.950 58.950 59.868 -0.918 RESID 52 (E): CB 29.199 29.199 29.345 -0.146 RESID 52 (E): H 8.048 8.048 8.772 -0.724 RESID 53 (A): N 122.149 122.149 120.875 1.274 RESID 53 (A): HA 3.974 3.974 4.186 -0.212 RESID 53 (A): C 173.485 173.485 179.095 -5.610 RESID 53 (A): CA 55.071 55.071 54.635 0.436 RESID 53 (A): CB 17.777 17.777 18.468 -0.691 RESID 53 (A): H 7.606 7.606 7.603 0.003 RESID 54 (A): N 119.475 119.475 122.441 -2.966 RESID 54 (A): HA 4.227 4.227 4.089 0.138 RESID 54 (A): C 171.125 171.125 179.135 -8.010 RESID 54 (A): CA 55.171 55.171 54.891 0.280 RESID 54 (A): CB 17.847 17.847 18.496 -0.649 RESID 54 (A): H 7.680 7.680 8.120 -0.440 RESID 55 (D): N 120.134 120.134 118.911 1.223 RESID 55 (D): HA 4.421 4.421 4.313 0.108 RESID 55 (D): C 173.088 173.088 178.732 -5.644 RESID 55 (D): CA 57.406 57.406 58.097 -0.691 RESID 55 (D): CB 40.329 40.329 40.863 -0.534 RESID 55 (D): H 7.983 7.983 8.340 -0.357 RESID 56 (K): N 120.915 120.915 119.869 1.046 RESID 56 (K): HA 3.910 3.910 3.879 0.031 RESID 56 (K): C 173.210 173.210 178.735 -5.525 RESID 56 (K): CA 58.481 58.481 58.784 -0.303 RESID 56 (K): CB 30.908 30.908 31.535 -0.627 RESID 56 (K): H 7.758 7.758 7.730 0.028 RESID 57 (F): N 120.024 120.024 120.273 -0.249 RESID 57 (F): HA 4.005 4.005 4.095 -0.090 RESID 57 (F): C 174.430 174.430 177.279 -2.849 RESID 57 (F): CA 61.540 61.540 59.645 1.895 RESID 57 (F): CB 39.088 39.088 38.492 0.597 RESID 57 (F): H 8.861 8.861 8.518 0.343 RESID 58 (K): N 119.306 119.306 119.708 -0.402 RESID 58 (K): HA 3.953 3.953 3.642 0.311 RESID 58 (K): C 172.875 172.875 178.626 -5.751 RESID 58 (K): CA 59.861 59.861 59.972 -0.111 RESID 58 (K): CB 32.309 32.309 32.362 -0.053 RESID 58 (K): H 7.846 7.846 8.267 -0.421 RESID 59 (E): N 119.732 119.732 118.003 1.729 RESID 59 (E): HA 4.049 4.049 4.091 -0.042 RESID 59 (E): C 171.935 171.935 179.188 -7.253 RESID 59 (E): CA 59.473 59.473 59.117 0.356 RESID 59 (E): CB 29.827 29.827 29.273 0.553 RESID 59 (E): H 7.732 7.732 8.178 -0.446 RESID 60 (I): N 119.074 119.074 121.813 -2.739 RESID 60 (I): HA 3.688 3.688 3.700 -0.012 RESID 60 (I): C 174.424 174.424 178.365 -3.941 RESID 60 (I): CA 65.274 65.274 66.142 -0.868 RESID 60 (I): CB 38.447 38.447 37.855 0.592 RESID 60 (I): H 8.429 8.429 8.607 -0.178 RESID 61 (N): N 120.038 120.038 117.388 2.650 RESID 61 (N): HA 4.301 4.301 4.450 -0.149 RESID 61 (N): C 174.271 174.271 177.627 -3.356 RESID 61 (N): CA 56.556 56.556 55.843 0.713 RESID 61 (N): CB 38.283 38.283 38.370 -0.087 RESID 61 (N): H 8.025 8.025 8.597 -0.572 RESID 62 (N): N 119.502 119.502 119.483 0.019 RESID 62 (N): HA 4.310 4.310 4.373 -0.063 RESID 62 (N): C 176.042 176.042 177.035 -0.993 RESID 62 (N): CA 56.548 56.548 56.946 -0.398 RESID 62 (N): CB 38.721 38.721 38.532 0.189 RESID 62 (N): H 8.042 8.042 8.186 -0.144 RESID 63 (A): N 119.769 119.769 121.838 -2.069 RESID 63 (A): HA 3.686 3.686 3.868 -0.182 RESID 63 (A): C 173.564 173.564 179.417 -5.853 RESID 63 (A): CA 55.540 55.540 54.851 0.689 RESID 63 (A): CB 18.506 18.506 18.058 0.448 RESID 63 (A): H 7.944 7.944 8.415 -0.471 RESID 64 (H): N 115.292 115.292 118.562 -3.270 RESID 64 (H): HA 3.527 3.527 4.177 -0.650 RESID 64 (H): CA 60.384 60.384 59.213 1.171 RESID 64 (H): CB 29.935 29.935 29.561 0.374 RESID 64 (H): H 8.055 8.055 8.429 -0.374 RESID 65 (A): N 122.093 122.093 120.415 1.678 RESID 65 (A): HA 3.506 3.506 3.970 -0.464 RESID 65 (A): C 172.454 172.454 178.782 -6.328 RESID 65 (A): CA 54.991 54.991 53.827 1.164 RESID 65 (A): CB 18.138 18.138 20.001 -1.863 RESID 65 (A): H 7.944 7.944 7.510 0.434 RESID 66 (I): N 115.954 115.954 119.015 -3.061 RESID 66 (I): HA 3.458 3.458 3.629 -0.171 RESID 66 (I): C 175.394 175.394 178.653 -3.259 RESID 66 (I): CA 63.608 63.608 63.598 0.010 RESID 66 (I): CB 37.989 37.989 36.208 1.781 RESID 66 (I): H 7.358 7.358 8.243 -0.885 RESID 67 (L): N 111.268 111.268 117.290 -6.022 RESID 67 (L): HA 3.675 3.675 3.955 -0.280 RESID 67 (L): C 174.490 174.490 179.048 -4.558 RESID 67 (L): CA 56.567 56.567 57.152 -0.585 RESID 67 (L): CB 42.054 42.054 39.880 2.174 RESID 67 (L): H 7.743 7.743 7.786 -0.043 RESID 68 (T): N 103.399 103.399 109.924 -6.525 RESID 68 (T): HA 4.023 4.023 4.165 -0.142 RESID 68 (T): C 178.796 178.796 173.461 5.335 RESID 68 (T): CA 61.672 61.672 62.608 -0.936 RESID 68 (T): CB 69.052 69.052 68.528 0.524 RESID 68 (T): H 7.104 7.104 7.531 -0.427 RESID 69 (D): N 125.057 125.057 122.520 2.537 RESID 69 (D): HA 4.701 4.701 4.659 0.042 RESID 69 (D): C 177.204 177.204 176.070 1.134 RESID 69 (D): CA 52.759 52.759 53.273 -0.514 RESID 69 (D): CB 42.751 42.751 42.626 0.125 RESID 69 (D): H 7.076 7.076 7.335 -0.259 RESID 70 (A): N 128.178 128.178 130.116 -1.938 RESID 70 (A): HA 3.897 3.897 4.051 -0.154 RESID 70 (A): C 171.909 171.909 179.008 -7.099 RESID 70 (A): CA 55.826 55.826 55.015 0.811 RESID 70 (A): CB 18.474 18.474 18.778 -0.304 RESID 70 (A): H 8.761 8.761 8.859 -0.098 RESID 71 (T): N 113.629 113.629 115.340 -1.711 RESID 71 (T): HA 3.981 3.981 4.083 -0.102 RESID 71 (T): C 175.038 175.038 176.661 -1.623 RESID 71 (T): CA 66.164 66.164 66.200 -0.035 RESID 71 (T): CB 68.319 68.319 68.950 -0.631 RESID 71 (T): H 7.957 7.957 7.858 0.099 RESID 72 (K): N 122.501 122.501 121.202 1.299 RESID 72 (K): HA 3.810 3.810 4.107 -0.297 RESID 72 (K): C 173.814 173.814 179.089 -5.275 RESID 72 (K): CA 60.291 60.291 59.408 0.883 RESID 72 (K): CB 32.806 32.806 32.162 0.644 RESID 72 (K): H 8.309 8.309 9.052 -0.743 RESID 73 (R): N 120.595 120.595 118.904 1.691 RESID 73 (R): HA 3.603 3.603 4.098 -0.495 RESID 73 (R): C 174.477 174.477 177.880 -3.403 RESID 73 (R): CA 60.829 60.829 58.938 1.891 RESID 73 (R): H 9.258 9.258 8.159 1.099 RESID 74 (N): N 115.425 115.425 119.034 -3.609 RESID 74 (N): HA 4.431 4.431 4.507 -0.076 RESID 74 (N): C 174.296 174.296 178.090 -3.794 RESID 74 (N): CA 56.710 56.710 56.646 0.064 RESID 74 (N): CB 38.730 38.730 38.383 0.347 RESID 74 (N): H 7.534 7.534 7.766 -0.232 RESID 75 (I): N 119.020 119.020 118.256 0.764 RESID 75 (I): HA 3.633 3.633 3.950 -0.317 RESID 75 (I): C 174.667 174.667 177.228 -2.561 RESID 75 (I): CA 65.505 65.505 63.638 1.867 RESID 75 (I): CB 38.225 38.225 36.383 1.842 RESID 75 (I): H 7.656 7.656 8.159 -0.503 RESID 76 (Y): N 121.913 121.913 122.866 -0.953 RESID 76 (Y): HA 4.015 4.015 4.050 -0.035 RESID 76 (Y): C 173.323 173.323 177.028 -3.705 RESID 76 (Y): CA 61.547 61.547 62.179 -0.632 RESID 76 (Y): CB 38.753 38.753 38.261 0.492 RESID 76 (Y): H 8.894 8.894 7.846 1.048 RESID 77 (D): N 120.151 120.151 116.558 3.593 RESID 77 (D): HA 4.337 4.337 4.354 -0.017 RESID 77 (D): C 174.321 174.321 177.606 -3.285 RESID 77 (D): CA 56.919 56.919 55.557 1.362 RESID 77 (D): CB 39.985 39.985 40.986 -1.001 RESID 77 (D): H 9.151 9.151 7.860 1.291 RESID 78 (K): N 117.659 117.659 118.525 -0.866 RESID 78 (K): HA 3.927 3.927 4.077 -0.150 RESID 78 (K): C 174.237 174.237 177.351 -3.114 RESID 78 (K): CA 58.413 58.413 58.117 0.296 RESID 78 (K): CB 33.642 33.642 33.082 0.560 RESID 78 (K): H 7.378 7.378 7.601 -0.223 RESID 79 (Y): N 115.151 115.151 115.168 -0.017 RESID 79 (Y): HA 4.621 4.621 4.661 -0.040 RESID 79 (Y): C 175.424 175.424 177.736 -2.312 RESID 79 (Y): CA 56.573 56.573 59.080 -2.507 RESID 79 (Y): H 8.505 8.505 8.520 -0.015 RESID 80 (G): N 110.813 110.813 107.770 3.043 RESID 80 (G): C 177.481 177.481 175.307 2.174 RESID 80 (G): CA 45.545 45.545 46.808 -1.263 RESID 80 (G): H 8.222 8.222 8.736 -0.514 RESID 81 (S): N 117.578 117.578 115.930 1.648 RESID 81 (S): C 174.532 174.532 176.471 -1.939 RESID 81 (S): CA 61.579 61.579 60.500 1.079 RESID 81 (S): H 8.883 8.883 7.979 0.904 RESID 82 (L): N 123.998 123.998 120.873 3.125 RESID 82 (L): HA 4.271 4.271 4.525 -0.254 RESID 82 (L): C 173.400 173.400 178.387 -4.987 RESID 82 (L): CA 57.932 57.932 57.528 0.404 RESID 82 (L): CB 41.387 41.387 41.809 -0.422 RESID 82 (L): H 8.920 8.920 8.081 0.839 RESID 83 (G): N 105.677 105.677 106.940 -1.263 RESID 83 (G): C 177.230 177.230 176.409 0.821 RESID 83 (G): CA 47.648 47.648 47.786 -0.138 RESID 83 (G): H 7.565 7.565 8.917 -1.352 RESID 84 (L): N 119.542 119.542 121.102 -1.560 RESID 84 (L): HA 4.059 4.059 4.181 -0.122 RESID 84 (L): C 173.036 173.036 177.923 -4.887 RESID 84 (L): CA 57.433 57.433 57.070 0.363 RESID 84 (L): H 7.495 7.495 7.663 -0.168 RESID 85 (Y): N 121.424 121.424 118.220 3.204 RESID 85 (Y): HA 4.258 4.258 4.626 -0.368 RESID 85 (Y): CA 60.970 60.970 60.329 0.641 RESID 85 (Y): CB 38.308 38.308 37.678 0.630 RESID 85 (Y): H 7.894 7.894 7.608 0.286 RESID 86 (V): N 120.088 120.088 119.337 0.751 RESID 86 (V): HA 3.276 3.276 3.318 -0.042 RESID 86 (V): C 174.300 174.300 177.119 -2.819 RESID 86 (V): CA 66.309 66.309 64.409 1.900 RESID 86 (V): CB 31.674 31.674 31.409 0.265 RESID 86 (V): H 8.402 8.402 8.272 0.130 RESID 87 (A): N 121.800 121.800 121.215 0.585 RESID 87 (A): HA 3.737 3.737 4.214 -0.477 RESID 87 (A): C 172.312 172.312 179.028 -6.716 RESID 87 (A): CA 54.443 54.443 54.637 -0.194 RESID 87 (A): CB 18.401 18.401 18.250 0.151 RESID 87 (A): H 8.317 8.317 7.429 0.888 RESID 88 (E): N 118.012 118.012 118.688 -0.676 RESID 88 (E): HA 3.875 3.875 4.140 -0.265 RESID 88 (E): C 174.071 174.071 178.871 -4.800 RESID 88 (E): CA 58.766 58.766 58.458 0.308 RESID 88 (E): CB 29.549 29.549 29.856 -0.307 RESID 88 (E): H 7.777 7.777 7.663 0.114 RESID 89 (Q): N 116.164 116.164 116.818 -0.654 RESID 89 (Q): HA 3.711 3.711 4.087 -0.376 RESID 89 (Q): C 174.572 174.572 177.019 -2.447 RESID 89 (Q): CA 57.045 57.045 57.773 -0.728 RESID 89 (Q): CB 28.664 28.664 29.359 -0.695 RESID 89 (Q): H 7.704 7.704 7.971 -0.267 RESID 90 (F): N 114.734 114.734 116.348 -1.614 RESID 90 (F): HA 4.710 4.710 4.592 0.118 RESID 90 (F): C 175.715 175.715 175.771 -0.056 RESID 90 (F): CA 57.405 57.405 58.327 -0.922 RESID 90 (F): CB 40.203 40.203 41.044 -0.841 RESID 90 (F): H 8.241 8.241 7.785 0.456 RESID 91 (G): N 111.234 111.234 107.673 3.561 RESID 91 (G): C 176.788 176.788 174.582 2.206 RESID 91 (G): CA 45.170 45.170 44.689 0.481 RESID 91 (G): H 7.668 7.668 7.619 0.049 RESID 92 (E): N 123.392 123.392 124.317 -0.925 RESID 92 (E): HA 3.842 3.842 3.928 -0.086 RESID 92 (E): C 174.798 174.798 178.009 -3.211 RESID 92 (E): CA 59.258 59.258 59.790 -0.532 RESID 92 (E): CB 29.618 29.618 29.690 -0.072 RESID 92 (E): H 8.793 8.793 8.620 0.173 RESID 93 (E): N 118.621 118.621 119.750 -1.129 RESID 93 (E): HA 4.185 4.185 4.071 0.114 RESID 93 (E): C 175.143 175.143 178.656 -3.513 RESID 93 (E): CA 57.885 57.885 58.869 -0.984 RESID 93 (E): CB 29.067 29.067 29.577 -0.510 RESID 93 (E): H 9.356 9.356 8.720 0.635 RESID 94 (N): N 116.563 116.563 118.568 -2.005 RESID 94 (N): HA 4.911 4.911 4.555 0.356 RESID 94 (N): C 176.192 176.192 177.938 -1.746 RESID 94 (N): CA 53.311 53.311 56.199 -2.888 RESID 94 (N): CB 39.744 39.744 38.323 1.421 RESID 94 (N): H 7.881 7.881 7.557 0.324 RESID 95 (V): N 119.858 119.858 118.627 1.231 RESID 95 (V): HA 3.740 3.740 3.617 0.123 RESID 95 (V): C 175.715 175.715 176.922 -1.207 RESID 95 (V): CA 65.498 65.498 66.772 -1.274 RESID 95 (V): CB 31.966 31.966 31.134 0.832 RESID 95 (V): H 7.405 7.405 8.471 -1.066 RESID 96 (N): N 116.409 116.409 117.402 -0.993 RESID 96 (N): HA 4.458 4.458 4.598 -0.140 RESID 96 (N): C 175.322 175.322 176.826 -1.504 RESID 96 (N): CA 55.718 55.718 55.714 0.004 RESID 96 (N): CB 38.216 38.216 38.413 -0.197 RESID 96 (N): H 8.356 8.356 7.800 0.556 RESID 97 (T): N 111.266 111.266 114.068 -2.802 RESID 97 (T): HA 3.993 3.993 4.095 -0.102 RESID 97 (T): C 177.418 177.418 175.414 2.004 RESID 97 (T): CA 63.604 63.604 65.406 -1.802 RESID 97 (T): CB 69.162 69.162 69.061 0.101 RESID 97 (T): H 7.575 7.575 8.406 -0.831 RESID 98 (Y): N 119.963 119.963 119.899 0.064 RESID 98 (Y): HA 4.322 4.322 4.340 -0.017 RESID 98 (Y): CA 59.198 59.198 60.242 -1.044 RESID 98 (Y): CB 39.244 39.244 39.523 -0.279 RESID 98 (Y): H 7.480 7.480 7.766 -0.286 RESID 99 (F): HA 4.560 4.560 4.438 0.122 RESID 99 (F): C 177.317 177.317 175.835 1.482 RESID 99 (F): CA 57.993 57.993 58.694 -0.701 RESID 99 (F): CB 40.642 40.642 39.918 0.724 N HA C CA CB H RESID 3 (D): -2.674 0.027 -0.457 -1.047 -0.678 -0.143 RESID 4 (Q): -0.058 -0.081 0.356 -0.062 0.694 0.009 RESID 5 (R): -3.230 -0.265 -0.385 0.811 -0.876 -0.549 RESID 6 (Q): 3.301 -0.465 0.690 1.680 -3.363 0.814 RESID 7 (R): -1.395 0.273 -2.113 -3.144 0.928 -0.688 RESID 8 (S): 1.907 0.164 1.674 -2.555 0.997 -0.114 RESID 9 (L): 6.912 -0.107 -2.929 -1.833 1.286 0.386 RESID 10 (S): 0.299 0.214 1.871 -2.564 -0.470 0.048 RESID 11 (T): -0.218 -0.076 2.957 0.498 -0.588 0.218 RESID 12 (S): -4.434 -0.042 0.549 -0.991 0.504 -0.566 RESID 13 (G): 2.959 ----- 4.047 0.295 ----- 0.318 RESID 14 (E): -0.318 -0.007 -1.289 0.506 -0.210 0.019 RESID 15 (S): -0.419 ----- ----- ----- ----- -0.297 RESID 16 (L): -0.209 -0.224 -4.546 -0.319 0.618 -0.268 RESID 17 (Y): -3.226 -0.474 -4.856 -0.019 -0.267 -1.111 RESID 18 (H): 1.489 0.032 ----- -0.474 -1.013 0.129 RESID 19 (V): 1.929 -0.152 -1.467 -0.204 0.047 0.246 RESID 20 (L): -4.114 -0.134 -1.753 -1.719 0.610 -1.037 RESID 21 (G): 1.656 ----- 2.987 -0.062 ----- 0.298 RESID 22 (L): 4.113 -0.035 1.518 -0.007 2.377 0.422 RESID 23 (D): 0.557 -0.186 -0.675 -0.789 0.157 -0.303 RESID 24 (K): -2.916 -0.856 0.643 -0.396 0.462 -0.402 RESID 25 (N): -0.975 -0.194 1.801 -0.018 -0.631 -0.035 RESID 26 (A): -1.120 -0.079 -2.763 0.410 1.179 0.309 RESID 27 (T): -1.504 0.198 -0.080 0.851 1.267 0.825 RESID 28 (S): -3.237 -0.187 -0.285 0.904 -0.168 0.241 RESID 29 (D): -3.309 0.039 -4.235 -0.180 0.599 0.384 RESID 30 (D): 1.269 -0.244 -5.947 0.785 -0.022 0.128 RESID 31 (I): 1.115 -0.108 -3.400 -0.004 0.307 0.165 RESID 32 (K): -0.413 -0.198 -6.230 1.429 -0.019 0.255 RESID 33 (K): -1.235 -0.070 -6.506 0.306 0.406 0.044 RESID 34 (S): 0.327 0.148 -0.749 0.361 -0.130 -0.214 RESID 35 (Y): -2.935 -0.321 -0.789 0.097 0.381 0.506 RESID 36 (R): -1.112 -0.210 -5.363 1.065 0.460 0.115 RESID 37 (K): -2.183 -0.019 -7.149 0.195 0.662 -0.384 RESID 38 (L): 2.333 -0.294 -4.959 0.964 0.317 0.601 RESID 39 (A): -0.544 0.034 -6.226 0.129 -1.211 0.836 RESID 40 (L): 0.398 0.076 -6.020 0.608 1.918 -0.598 RESID 41 (K): -3.706 0.065 -3.873 -0.348 0.574 -0.452 RESID 42 (Y): -0.325 -0.242 4.150 0.748 0.769 -0.089 RESID 43 (H): -1.433 -0.683 ----- 1.267 -0.145 -0.415 RESID 44 (P): ----- -0.091 -5.639 -0.559 -0.117 ----- RESID 45 (D): 7.444 -0.146 -3.230 2.071 -0.672 2.240 RESID 46 (K): -1.930 0.200 -0.275 -2.146 0.695 -0.683 RESID 47 (N): -1.022 -0.015 -2.590 0.411 2.694 -0.110 RESID 48 (P): ----- -0.123 -1.674 1.426 -0.981 ----- RESID 49 (D): 0.121 -0.078 1.345 -0.665 -0.826 0.247 RESID 50 (N): -3.577 0.546 3.074 -2.267 1.518 -0.769 RESID 51 (P): ----- -0.080 -4.336 0.925 0.074 ----- RESID 52 (E): -2.397 0.218 -5.038 -0.918 -0.146 -0.724 RESID 53 (A): 1.274 -0.212 -5.610 0.436 -0.691 0.003 RESID 54 (A): -2.966 0.138 -8.010 0.280 -0.649 -0.440 RESID 55 (D): 1.223 0.108 -5.644 -0.691 -0.534 -0.357 RESID 56 (K): 1.046 0.031 -5.525 -0.303 -0.627 0.028 RESID 57 (F): -0.249 -0.090 -2.849 1.895 0.597 0.343 RESID 58 (K): -0.402 0.311 -5.751 -0.111 -0.053 -0.421 RESID 59 (E): 1.729 -0.042 -7.253 0.356 0.553 -0.446 RESID 60 (I): -2.739 -0.012 -3.941 -0.868 0.592 -0.178 RESID 61 (N): 2.650 -0.149 -3.356 0.713 -0.087 -0.572 RESID 62 (N): 0.019 -0.063 -0.993 -0.398 0.189 -0.144 RESID 63 (A): -2.069 -0.182 -5.853 0.689 0.448 -0.471 RESID 64 (H): -3.270 -0.650 ----- 1.171 0.374 -0.374 RESID 65 (A): 1.678 -0.464 -6.328 1.164 -1.863 0.434 RESID 66 (I): -3.061 -0.171 -3.259 0.010 1.781 -0.885 RESID 67 (L): -6.022 -0.280 -4.558 -0.585 2.174 -0.043 RESID 68 (T): -6.525 -0.142 5.335 -0.936 0.524 -0.427 RESID 69 (D): 2.537 0.042 1.134 -0.514 0.125 -0.259 RESID 70 (A): -1.938 -0.154 -7.099 0.811 -0.304 -0.098 RESID 71 (T): -1.711 -0.102 -1.623 -0.035 -0.631 0.099 RESID 72 (K): 1.299 -0.297 -5.275 0.883 0.644 -0.743 RESID 73 (R): 1.691 -0.495 -3.403 1.891 ----- 1.099 RESID 74 (N): -3.609 -0.076 -3.794 0.064 0.347 -0.232 RESID 75 (I): 0.764 -0.317 -2.561 1.867 1.842 -0.503 RESID 76 (Y): -0.953 -0.035 -3.705 -0.632 0.492 1.048 RESID 77 (D): 3.593 -0.017 -3.285 1.362 -1.001 1.291 RESID 78 (K): -0.866 -0.150 -3.114 0.296 0.560 -0.223 RESID 79 (Y): -0.017 -0.040 -2.312 -2.507 ----- -0.015 RESID 80 (G): 3.043 ----- 2.174 -1.263 ----- -0.514 RESID 81 (S): 1.648 ----- -1.939 1.079 ----- 0.904 RESID 82 (L): 3.125 -0.254 -4.987 0.404 -0.422 0.839 RESID 83 (G): -1.263 ----- 0.821 -0.138 ----- -1.352 RESID 84 (L): -1.560 -0.122 -4.887 0.363 ----- -0.168 RESID 85 (Y): 3.204 -0.368 ----- 0.641 0.630 0.286 RESID 86 (V): 0.751 -0.042 -2.819 1.900 0.265 0.130 RESID 87 (A): 0.585 -0.477 -6.716 -0.194 0.151 0.888 RESID 88 (E): -0.676 -0.265 -4.800 0.308 -0.307 0.114 RESID 89 (Q): -0.654 -0.376 -2.447 -0.728 -0.695 -0.267 RESID 90 (F): -1.614 0.118 -0.056 -0.922 -0.841 0.456 RESID 91 (G): 3.561 ----- 2.206 0.481 ----- 0.049 RESID 92 (E): -0.925 -0.086 -3.211 -0.532 -0.072 0.173 RESID 93 (E): -1.129 0.114 -3.513 -0.984 -0.510 0.635 RESID 94 (N): -2.005 0.356 -1.746 -2.888 1.421 0.324 RESID 95 (V): 1.231 0.123 -1.207 -1.274 0.832 -1.066 RESID 96 (N): -0.993 -0.140 -1.504 0.004 -0.197 0.556 RESID 97 (T): -2.802 -0.102 2.004 -1.802 0.101 -0.831 RESID 98 (Y): 0.064 -0.017 ----- -1.044 -0.279 -0.286 RESID 99 (F): ----- 0.122 1.482 -0.701 0.724 ----- DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 93 Average Difference: 0.337 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 101 Average Difference: 0.083 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 3.815 ppm Count: 92 Average Difference: 2.305 +/- 3.057 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 97 Average Difference: 0.054 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 88 Average Difference: -0.179 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 93 Average Difference: 0.019 +/- 0.575 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.497 -0.206 RESID 2 (A): C 175.019 175.019 175.921 -0.902 RESID 2 (A): CA 52.571 52.571 51.650 0.921 RESID 2 (A): CB 19.119 19.119 20.640 -1.521 RESID 3 (D): N 120.192 120.192 122.399 -2.207 RESID 3 (D): HA 4.485 4.485 4.449 0.036 RESID 3 (D): C 175.549 175.549 175.627 -0.078 RESID 3 (D): CA 54.252 54.252 54.528 -0.276 RESID 3 (D): CB 41.232 41.232 41.041 0.191 RESID 3 (D): H 8.336 8.336 8.451 -0.115 RESID 4 (Q): N 121.286 121.286 121.528 -0.242 RESID 4 (Q): HA 4.202 4.202 4.508 -0.306 RESID 4 (Q): C 175.579 175.579 176.089 -0.510 RESID 4 (Q): CA 56.326 56.326 54.809 1.517 RESID 4 (Q): CB 29.117 29.117 31.421 -2.304 RESID 4 (Q): H 8.404 8.404 8.421 -0.017 RESID 5 (R): N 121.138 121.138 119.966 1.172 RESID 5 (R): HA 4.164 4.164 4.153 0.011 RESID 5 (R): C 175.327 175.327 176.535 -1.208 RESID 5 (R): CA 56.776 56.776 56.116 0.660 RESID 5 (R): CB 30.511 30.511 30.018 0.493 RESID 5 (R): H 8.281 8.281 8.497 -0.216 RESID 6 (Q): N 120.348 120.348 115.059 5.289 RESID 6 (Q): HA 4.189 4.189 4.104 0.085 RESID 6 (Q): C 175.838 175.838 176.365 -0.527 RESID 6 (Q): CA 56.208 56.208 56.571 -0.363 RESID 6 (Q): CB 29.131 29.131 28.204 0.927 RESID 6 (Q): H 8.253 8.253 8.181 0.072 RESID 7 (R): N 121.761 121.761 120.310 1.451 RESID 7 (R): HA 4.241 4.241 4.357 -0.116 RESID 7 (R): C 175.708 175.708 176.414 -0.706 RESID 7 (R): CA 56.336 56.336 57.891 -1.555 RESID 7 (R): CB 30.771 30.771 30.227 0.544 RESID 7 (R): H 8.211 8.211 8.303 -0.092 RESID 8 (S): N 116.450 116.450 114.999 1.451 RESID 8 (S): HA 4.384 4.384 4.467 -0.083 RESID 8 (S): C 177.569 177.569 175.289 2.280 RESID 8 (S): CA 58.298 58.298 59.543 -1.245 RESID 8 (S): CB 63.786 63.786 64.046 -0.260 RESID 8 (S): H 8.220 8.220 8.116 0.104 RESID 9 (L): N 123.709 123.709 119.808 3.901 RESID 9 (L): HA 4.354 4.354 4.445 -0.091 RESID 9 (L): C 174.915 174.915 176.984 -2.069 RESID 9 (L): CA 54.976 54.976 56.627 -1.651 RESID 9 (L): CB 42.678 42.678 40.526 2.152 RESID 9 (L): H 8.091 8.091 8.342 -0.251 RESID 10 (S): N 115.478 115.478 113.694 1.784 RESID 10 (S): HA 4.561 4.561 4.443 0.118 RESID 10 (S): C 177.096 177.096 174.703 2.393 RESID 10 (S): CA 58.016 58.016 58.289 -0.273 RESID 10 (S): CB 64.062 64.062 63.639 0.423 RESID 10 (S): H 8.187 8.187 8.019 0.168 RESID 11 (T): N 114.393 114.393 114.675 -0.282 RESID 11 (T): HA 4.516 4.516 4.511 0.005 RESID 11 (T): C 177.232 177.232 174.497 2.735 RESID 11 (T): CA 61.740 61.740 60.895 0.845 RESID 11 (T): CB 69.478 69.478 70.948 -1.470 RESID 11 (T): H 8.180 8.180 7.511 0.669 RESID 12 (S): N 117.125 117.125 120.877 -3.752 RESID 12 (S): HA 4.391 4.391 4.306 0.085 RESID 12 (S): C 176.856 176.856 175.525 1.331 RESID 12 (S): CA 58.537 58.537 59.234 -0.697 RESID 12 (S): CB 63.915 63.915 62.967 0.948 RESID 12 (S): H 8.171 8.171 8.925 -0.754 RESID 13 (G): N 111.544 111.544 108.112 3.432 RESID 13 (G): C 178.243 178.243 173.403 4.840 RESID 13 (G): CA 45.480 45.480 44.707 0.773 RESID 13 (G): H 8.381 8.381 7.870 0.511 RESID 14 (E): N 119.223 119.223 121.360 -2.137 RESID 14 (E): HA 4.440 4.440 5.039 -0.599 RESID 14 (E): C 174.876 174.876 175.760 -0.884 RESID 14 (E): CA 56.424 56.424 55.256 1.168 RESID 14 (E): CB 30.978 30.978 31.791 -0.812 RESID 14 (E): H 8.149 8.149 7.989 0.160 RESID 15 (S): N 117.752 117.752 117.933 -0.181 RESID 15 (S): H 8.437 8.437 9.123 -0.686 RESID 16 (L): N 121.072 121.072 122.538 -1.466 RESID 16 (L): HA 3.861 3.861 4.123 -0.262 RESID 16 (L): C 174.423 174.423 178.955 -4.532 RESID 16 (L): CA 57.425 57.425 57.499 -0.074 RESID 16 (L): CB 41.676 41.676 41.118 0.558 RESID 16 (L): H 8.233 8.233 8.279 -0.046 RESID 17 (Y): N 111.961 111.961 116.355 -4.394 RESID 17 (Y): HA 3.662 3.662 4.052 -0.390 RESID 17 (Y): C 173.256 173.256 178.044 -4.788 RESID 17 (Y): CA 61.866 61.866 62.435 -0.569 RESID 17 (Y): CB 37.407 37.407 37.639 -0.232 RESID 17 (Y): H 6.929 6.929 7.966 -1.037 RESID 18 (H): N 119.254 119.254 115.886 3.368 RESID 18 (H): HA 4.439 4.439 4.337 0.102 RESID 18 (H): CA 58.914 58.914 59.172 -0.258 RESID 18 (H): CB 29.615 29.615 30.123 -0.508 RESID 18 (H): H 7.672 7.672 8.273 -0.601 RESID 19 (V): N 120.746 120.746 118.125 2.621 RESID 19 (V): HA 3.705 3.705 3.881 -0.176 RESID 19 (V): C 175.643 175.643 177.096 -1.453 RESID 19 (V): CA 65.533 65.533 65.531 0.002 RESID 19 (V): CB 31.465 31.465 31.375 0.090 RESID 19 (V): H 7.883 7.883 7.568 0.315 RESID 20 (L): N 114.576 114.576 117.227 -2.651 RESID 20 (L): HA 4.361 4.361 4.308 0.053 RESID 20 (L): C 175.746 175.746 177.208 -1.462 RESID 20 (L): CA 53.281 53.281 55.158 -1.877 RESID 20 (L): CB 42.900 42.900 42.483 0.417 RESID 20 (L): H 6.626 6.626 7.467 -0.841 RESID 21 (G): N 109.239 109.239 106.844 2.395 RESID 21 (G): C 177.637 177.637 174.771 2.866 RESID 21 (G): CA 46.283 46.283 45.767 0.516 RESID 21 (G): H 7.991 7.991 7.557 0.434 RESID 22 (L): N 119.495 119.495 117.251 2.244 RESID 22 (L): HA 4.767 4.767 4.915 -0.148 RESID 22 (L): C 177.306 177.306 176.013 1.293 RESID 22 (L): CA 52.882 52.882 53.211 -0.329 RESID 22 (L): CB 45.907 45.907 43.331 2.576 RESID 22 (L): H 7.765 7.765 7.513 0.252 RESID 23 (D): N 118.518 118.518 118.436 0.082 RESID 23 (D): HA 4.589 4.589 4.822 -0.233 RESID 23 (D): C 176.597 176.597 177.638 -1.041 RESID 23 (D): CA 52.031 52.031 53.645 -1.614 RESID 23 (D): CB 43.481 43.481 41.732 1.749 RESID 23 (D): H 7.977 7.977 8.439 -0.462 RESID 24 (K): N 115.499 115.499 117.604 -2.105 RESID 24 (K): HA 2.152 2.152 3.248 -1.096 RESID 24 (K): C 176.231 176.231 175.723 0.508 RESID 24 (K): CA 57.067 57.067 57.207 -0.140 RESID 24 (K): CB 32.362 32.362 31.136 1.226 RESID 24 (K): H 7.811 7.811 8.515 -0.704 RESID 25 (N): N 115.622 115.622 115.526 0.096 RESID 25 (N): HA 4.525 4.525 4.851 -0.326 RESID 25 (N): C 176.698 176.698 174.811 1.887 RESID 25 (N): CA 52.873 52.873 53.019 -0.146 RESID 25 (N): CB 38.074 38.074 38.857 -0.783 RESID 25 (N): H 7.817 7.817 7.864 -0.047 RESID 26 (A): N 122.970 122.970 124.274 -1.304 RESID 26 (A): HA 4.359 4.359 4.317 0.042 RESID 26 (A): C 173.847 173.847 176.465 -2.618 RESID 26 (A): CA 52.917 52.917 52.238 0.679 RESID 26 (A): CB 20.967 20.967 19.629 1.338 RESID 26 (A): H 7.646 7.646 7.459 0.187 RESID 27 (T): N 113.252 113.252 115.510 -2.258 RESID 27 (T): HA 4.657 4.657 4.545 0.112 RESID 27 (T): C 175.986 175.986 176.024 -0.038 RESID 27 (T): CA 60.427 60.427 59.583 0.844 RESID 27 (T): CB 71.702 71.702 70.853 0.849 RESID 27 (T): H 9.089 9.089 8.194 0.895 RESID 28 (S): N 115.961 115.961 117.514 -1.553 RESID 28 (S): HA 3.930 3.930 4.062 -0.132 RESID 28 (S): C 175.440 175.440 175.964 -0.524 RESID 28 (S): CA 62.515 62.515 62.948 -0.433 RESID 28 (S): CB 62.713 62.713 62.985 -0.272 RESID 28 (S): H 9.095 9.095 8.825 0.270 RESID 29 (D): N 119.797 119.797 120.792 -0.995 RESID 29 (D): HA 4.403 4.403 4.475 -0.072 RESID 29 (D): C 173.862 173.862 178.197 -4.335 RESID 29 (D): CA 57.783 57.783 57.641 0.142 RESID 29 (D): CB 41.051 41.051 40.474 0.577 RESID 29 (D): H 8.122 8.122 8.354 -0.232 RESID 30 (D): N 120.847 120.847 120.757 0.090 RESID 30 (D): HA 4.347 4.347 4.512 -0.165 RESID 30 (D): C 172.627 172.627 178.962 -6.335 RESID 30 (D): CA 57.689 57.689 57.382 0.307 RESID 30 (D): CB 40.982 40.982 40.983 -0.001 RESID 30 (D): H 7.851 7.851 7.757 0.094 RESID 31 (I): N 121.776 121.776 120.900 0.876 RESID 31 (I): HA 3.516 3.516 3.702 -0.186 RESID 31 (I): C 174.709 174.709 178.192 -3.483 RESID 31 (I): CA 65.486 65.486 65.412 0.074 RESID 31 (I): CB 38.241 38.241 37.876 0.365 RESID 31 (I): H 8.122 8.122 8.218 -0.096 RESID 32 (K): N 119.510 119.510 120.399 -0.889 RESID 32 (K): HA 4.077 4.077 4.428 -0.351 RESID 32 (K): C 172.959 172.959 179.378 -6.419 RESID 32 (K): CA 60.835 60.835 58.584 2.251 RESID 32 (K): CB 32.504 32.504 32.027 0.477 RESID 32 (K): H 8.172 8.172 8.152 0.020 RESID 33 (K): N 119.042 119.042 120.159 -1.117 RESID 33 (K): HA 3.968 3.968 4.099 -0.131 RESID 33 (K): C 172.323 172.323 179.179 -6.856 RESID 33 (K): CA 60.006 60.006 59.740 0.266 RESID 33 (K): CB 32.713 32.713 32.223 0.490 RESID 33 (K): H 8.342 8.342 8.164 0.178 RESID 34 (S): N 115.060 115.060 115.225 -0.165 RESID 34 (S): HA 4.260 4.260 4.215 0.045 RESID 34 (S): C 175.503 175.503 176.218 -0.715 RESID 34 (S): CA 61.734 61.734 61.483 0.251 RESID 34 (S): CB 63.088 63.088 62.988 0.100 RESID 34 (S): H 8.161 8.161 8.374 -0.213 RESID 35 (Y): N 119.241 119.241 123.465 -4.224 RESID 35 (Y): HA 3.874 3.874 4.178 -0.304 RESID 35 (Y): C 176.352 176.352 177.421 -1.069 RESID 35 (Y): CA 61.869 61.869 61.705 0.164 RESID 35 (Y): CB 38.790 38.790 38.285 0.505 RESID 35 (Y): H 8.499 8.499 7.997 0.502 RESID 36 (R): N 116.674 116.674 117.807 -1.133 RESID 36 (R): HA 3.453 3.453 3.519 -0.066 RESID 36 (R): C 173.135 173.135 178.675 -5.540 RESID 36 (R): CA 59.610 59.610 58.374 1.236 RESID 36 (R): CB 29.879 29.879 29.221 0.658 RESID 36 (R): H 7.967 7.967 7.962 0.005 RESID 37 (K): N 116.974 116.974 119.256 -2.282 RESID 37 (K): HA 3.970 3.970 3.994 -0.024 RESID 37 (K): C 172.489 172.489 179.675 -7.186 RESID 37 (K): CA 59.377 59.377 59.384 -0.007 RESID 37 (K): CB 32.757 32.757 32.233 0.523 RESID 37 (K): H 7.275 7.275 8.104 -0.829 RESID 38 (L): N 120.978 120.978 118.667 2.311 RESID 38 (L): HA 4.023 4.023 4.340 -0.317 RESID 38 (L): C 173.557 173.557 178.379 -4.822 RESID 38 (L): CA 57.404 57.404 56.586 0.818 RESID 38 (L): CB 42.368 42.368 42.194 0.174 RESID 38 (L): H 8.268 8.268 7.648 0.620 RESID 39 (A): N 122.700 122.700 123.191 -0.491 RESID 39 (A): HA 3.885 3.885 3.893 -0.008 RESID 39 (A): C 172.721 172.721 178.931 -6.210 RESID 39 (A): CA 55.440 55.440 55.358 0.081 RESID 39 (A): CB 16.950 16.950 18.212 -1.262 RESID 39 (A): H 9.043 9.043 8.347 0.696 RESID 40 (L): N 114.462 114.462 114.100 0.362 RESID 40 (L): HA 4.032 4.032 3.946 0.086 RESID 40 (L): C 173.110 173.110 179.168 -6.058 RESID 40 (L): CA 57.309 57.309 56.641 0.668 RESID 40 (L): CB 42.034 42.034 40.067 1.967 RESID 40 (L): H 6.862 6.862 7.473 -0.611 RESID 41 (K): N 118.126 118.126 121.900 -3.774 RESID 41 (K): HA 3.842 3.842 3.835 0.007 RESID 41 (K): C 173.695 173.695 177.698 -4.003 RESID 41 (K): CA 58.742 58.742 58.984 -0.242 RESID 41 (K): CB 32.987 32.987 32.452 0.535 RESID 41 (K): H 7.135 7.135 7.635 -0.499 RESID 42 (Y): N 113.902 113.902 114.438 -0.536 RESID 42 (Y): HA 4.490 4.490 4.604 -0.114 RESID 42 (Y): C 178.884 178.884 174.481 4.403 RESID 42 (Y): CA 58.013 58.013 56.719 1.294 RESID 42 (Y): CB 38.510 38.510 38.144 0.366 RESID 42 (Y): H 7.756 7.756 7.966 -0.210 RESID 43 (H): N 120.909 120.909 122.522 -1.613 RESID 43 (H): HA 3.472 3.472 4.098 -0.626 RESID 43 (H): CA 56.899 56.899 56.001 0.898 RESID 43 (H): CB 31.125 31.125 31.258 -0.133 RESID 43 (H): H 7.134 7.134 7.499 -0.365 RESID 44 (P): HA 3.998 3.998 4.121 -0.123 RESID 44 (P): C 172.774 172.774 178.096 -5.322 RESID 44 (P): CA 65.605 65.605 65.776 -0.171 RESID 44 (P): CB 31.610 31.610 31.641 -0.031 RESID 45 (D): N 121.379 121.379 115.685 5.694 RESID 45 (D): HA 4.357 4.357 4.510 -0.153 RESID 45 (D): C 173.968 173.968 176.921 -2.953 RESID 45 (D): CA 56.771 56.771 54.747 2.024 RESID 45 (D): CB 40.123 40.123 40.668 -0.545 RESID 45 (D): H 10.727 10.727 8.348 2.379 RESID 46 (K): N 115.902 115.902 117.914 -2.012 RESID 46 (K): HA 4.358 4.358 4.317 0.041 RESID 46 (K): C 176.450 176.450 176.596 -0.146 RESID 46 (K): CA 54.774 54.774 56.299 -1.525 RESID 46 (K): CB 33.189 33.189 32.112 1.077 RESID 46 (K): H 7.475 7.475 8.040 -0.565 RESID 47 (N): N 117.709 117.709 119.375 -1.666 RESID 47 (N): HA 5.150 5.150 5.006 0.144 RESID 47 (N): C 170.657 170.657 173.929 -3.272 RESID 47 (N): CA 51.540 51.540 51.330 0.210 RESID 47 (N): CB 41.556 41.556 39.454 2.102 RESID 47 (N): H 7.410 7.410 7.423 -0.013 RESID 48 (P): HA 4.366 4.366 4.614 -0.248 RESID 48 (P): C 174.739 174.739 176.236 -1.497 RESID 48 (P): CA 64.112 64.112 62.281 1.831 RESID 48 (P): CB 31.524 31.524 32.614 -1.090 RESID 49 (D): N 117.619 117.619 117.053 0.566 RESID 49 (D): HA 4.377 4.377 4.506 -0.129 RESID 49 (D): C 177.335 177.335 176.115 1.220 RESID 49 (D): CA 54.585 54.585 55.114 -0.529 RESID 49 (D): CB 40.254 40.254 40.985 -0.731 RESID 49 (D): H 8.679 8.679 8.308 0.371 RESID 50 (N): N 114.537 114.537 118.270 -3.733 RESID 50 (N): HA 5.200 5.200 4.759 0.441 RESID 50 (N): C 178.245 178.245 174.274 3.971 RESID 50 (N): CA 50.135 50.135 51.938 -1.803 RESID 50 (N): CB 39.576 39.576 38.701 0.875 RESID 50 (N): H 7.341 7.341 8.212 -0.871 RESID 51 (P): HA 4.364 4.364 4.523 -0.159 RESID 51 (P): C 173.714 173.714 177.722 -4.008 RESID 51 (P): CA 64.618 64.618 63.221 1.397 RESID 51 (P): CB 32.101 32.101 31.908 0.193 RESID 52 (E): N 118.597 118.597 121.446 -2.849 RESID 52 (E): HA 4.188 4.188 4.057 0.131 RESID 52 (E): C 173.216 173.216 177.843 -4.627 RESID 52 (E): CA 58.950 58.950 60.379 -1.429 RESID 52 (E): CB 29.199 29.199 29.361 -0.162 RESID 52 (E): H 8.048 8.048 8.729 -0.681 RESID 53 (A): N 122.149 122.149 121.005 1.144 RESID 53 (A): HA 3.974 3.974 4.346 -0.371 RESID 53 (A): C 173.485 173.485 179.414 -5.929 RESID 53 (A): CA 55.071 55.071 54.959 0.112 RESID 53 (A): CB 17.777 17.777 18.174 -0.397 RESID 53 (A): H 7.606 7.606 8.287 -0.681 RESID 54 (A): N 119.475 119.475 121.335 -1.860 RESID 54 (A): HA 4.227 4.227 4.166 0.061 RESID 54 (A): C 171.125 171.125 179.388 -8.263 RESID 54 (A): CA 55.171 55.171 54.862 0.309 RESID 54 (A): CB 17.847 17.847 18.585 -0.738 RESID 54 (A): H 7.680 7.680 8.124 -0.444 RESID 55 (D): N 120.134 120.134 119.055 1.079 RESID 55 (D): HA 4.421 4.421 4.378 0.043 RESID 55 (D): C 173.088 173.088 178.619 -5.531 RESID 55 (D): CA 57.406 57.406 57.564 -0.158 RESID 55 (D): CB 40.329 40.329 40.954 -0.625 RESID 55 (D): H 7.983 7.983 8.424 -0.441 RESID 56 (K): N 120.915 120.915 120.015 0.900 RESID 56 (K): HA 3.910 3.910 3.904 0.006 RESID 56 (K): C 173.210 173.210 178.805 -5.595 RESID 56 (K): CA 58.481 58.481 58.893 -0.412 RESID 56 (K): CB 30.908 30.908 31.715 -0.807 RESID 56 (K): H 7.758 7.758 7.893 -0.135 RESID 57 (F): N 120.024 120.024 120.015 0.009 RESID 57 (F): HA 4.005 4.005 4.133 -0.128 RESID 57 (F): C 174.430 174.430 177.271 -2.841 RESID 57 (F): CA 61.540 61.540 59.657 1.883 RESID 57 (F): CB 39.088 39.088 38.567 0.521 RESID 57 (F): H 8.861 8.861 8.679 0.182 RESID 58 (K): N 119.306 119.306 119.851 -0.545 RESID 58 (K): HA 3.953 3.953 3.657 0.296 RESID 58 (K): C 172.875 172.875 178.580 -5.705 RESID 58 (K): CA 59.861 59.861 59.990 -0.130 RESID 58 (K): CB 32.309 32.309 32.333 -0.024 RESID 58 (K): H 7.846 7.846 8.172 -0.326 RESID 59 (E): N 119.732 119.732 118.369 1.363 RESID 59 (E): HA 4.049 4.049 4.112 -0.064 RESID 59 (E): C 171.935 171.935 179.076 -7.141 RESID 59 (E): CA 59.473 59.473 59.003 0.470 RESID 59 (E): CB 29.827 29.827 29.258 0.569 RESID 59 (E): H 7.732 7.732 8.103 -0.371 RESID 60 (I): N 119.074 119.074 121.699 -2.625 RESID 60 (I): HA 3.688 3.688 3.684 0.004 RESID 60 (I): C 174.424 174.424 178.297 -3.873 RESID 60 (I): CA 65.274 65.274 66.107 -0.833 RESID 60 (I): CB 38.447 38.447 37.850 0.597 RESID 60 (I): H 8.429 8.429 8.680 -0.251 RESID 61 (N): N 120.038 120.038 117.260 2.778 RESID 61 (N): HA 4.301 4.301 4.381 -0.080 RESID 61 (N): C 174.271 174.271 177.521 -3.250 RESID 61 (N): CA 56.556 56.556 55.877 0.679 RESID 61 (N): CB 38.283 38.283 38.255 0.028 RESID 61 (N): H 8.025 8.025 8.566 -0.541 RESID 62 (N): N 119.502 119.502 119.150 0.352 RESID 62 (N): HA 4.310 4.310 4.390 -0.080 RESID 62 (N): C 176.042 176.042 177.002 -0.960 RESID 62 (N): CA 56.548 56.548 56.600 -0.052 RESID 62 (N): CB 38.721 38.721 38.601 0.120 RESID 62 (N): H 8.042 8.042 7.965 0.077 RESID 63 (A): N 119.769 119.769 122.532 -2.763 RESID 63 (A): HA 3.686 3.686 3.805 -0.119 RESID 63 (A): C 173.564 173.564 179.117 -5.553 RESID 63 (A): CA 55.540 55.540 54.861 0.679 RESID 63 (A): CB 18.506 18.506 17.814 0.692 RESID 63 (A): H 7.944 7.944 8.488 -0.544 RESID 64 (H): N 115.292 115.292 118.554 -3.262 RESID 64 (H): HA 3.527 3.527 4.153 -0.626 RESID 64 (H): CA 60.384 60.384 59.262 1.122 RESID 64 (H): CB 29.935 29.935 29.528 0.407 RESID 64 (H): H 8.055 8.055 8.325 -0.270 RESID 65 (A): N 122.093 122.093 120.866 1.227 RESID 65 (A): HA 3.506 3.506 3.981 -0.475 RESID 65 (A): C 172.454 172.454 179.215 -6.761 RESID 65 (A): CA 54.991 54.991 53.587 1.403 RESID 65 (A): CB 18.138 18.138 19.818 -1.680 RESID 65 (A): H 7.944 7.944 7.514 0.430 RESID 66 (I): N 115.954 115.954 119.235 -3.281 RESID 66 (I): HA 3.458 3.458 3.565 -0.107 RESID 66 (I): C 175.394 175.394 177.752 -2.358 RESID 66 (I): CA 63.608 63.608 63.561 0.047 RESID 66 (I): CB 37.989 37.989 36.651 1.338 RESID 66 (I): H 7.358 7.358 7.669 -0.311 RESID 67 (L): N 111.268 111.268 114.922 -3.654 RESID 67 (L): HA 3.675 3.675 3.947 -0.272 RESID 67 (L): C 174.490 174.490 179.211 -4.721 RESID 67 (L): CA 56.567 56.567 56.755 -0.188 RESID 67 (L): CB 42.054 42.054 40.261 1.793 RESID 67 (L): H 7.743 7.743 7.668 0.075 RESID 68 (T): N 103.399 103.399 111.751 -8.352 RESID 68 (T): HA 4.023 4.023 4.219 -0.196 RESID 68 (T): C 178.796 178.796 173.912 4.884 RESID 68 (T): CA 61.672 61.672 62.944 -1.272 RESID 68 (T): CB 69.052 69.052 68.799 0.254 RESID 68 (T): H 7.104 7.104 7.395 -0.291 RESID 69 (D): N 125.057 125.057 121.908 3.149 RESID 69 (D): HA 4.701 4.701 4.645 0.056 RESID 69 (D): C 177.204 177.204 175.953 1.251 RESID 69 (D): CA 52.759 52.759 53.221 -0.462 RESID 69 (D): CB 42.751 42.751 42.918 -0.167 RESID 69 (D): H 7.076 7.076 7.539 -0.463 RESID 70 (A): N 128.178 128.178 129.983 -1.805 RESID 70 (A): HA 3.897 3.897 4.051 -0.154 RESID 70 (A): C 171.909 171.909 178.923 -7.014 RESID 70 (A): CA 55.826 55.826 55.080 0.746 RESID 70 (A): CB 18.474 18.474 18.815 -0.341 RESID 70 (A): H 8.761 8.761 8.805 -0.044 RESID 71 (T): N 113.629 113.629 115.284 -1.655 RESID 71 (T): HA 3.981 3.981 4.072 -0.091 RESID 71 (T): C 175.038 175.038 176.638 -1.600 RESID 71 (T): CA 66.164 66.164 66.069 0.095 RESID 71 (T): CB 68.319 68.319 68.955 -0.636 RESID 71 (T): H 7.957 7.957 7.894 0.063 RESID 72 (K): N 122.501 122.501 121.102 1.399 RESID 72 (K): HA 3.810 3.810 4.102 -0.292 RESID 72 (K): C 173.814 173.814 179.159 -5.345 RESID 72 (K): CA 60.291 60.291 59.528 0.763 RESID 72 (K): CB 32.806 32.806 32.231 0.575 RESID 72 (K): H 8.309 8.309 9.008 -0.699 RESID 73 (R): N 120.595 120.595 117.273 3.322 RESID 73 (R): HA 3.603 3.603 4.211 -0.608 RESID 73 (R): C 174.477 174.477 177.948 -3.471 RESID 73 (R): CA 60.829 60.829 58.557 2.272 RESID 73 (R): H 9.258 9.258 7.959 1.299 RESID 74 (N): N 115.425 115.425 120.123 -4.698 RESID 74 (N): HA 4.431 4.431 4.544 -0.113 RESID 74 (N): C 174.296 174.296 177.812 -3.516 RESID 74 (N): CA 56.710 56.710 56.608 0.101 RESID 74 (N): CB 38.730 38.730 38.522 0.208 RESID 74 (N): H 7.534 7.534 7.664 -0.130 RESID 75 (I): N 119.020 119.020 118.778 0.242 RESID 75 (I): HA 3.633 3.633 3.859 -0.226 RESID 75 (I): C 174.667 174.667 177.327 -2.660 RESID 75 (I): CA 65.505 65.505 64.320 1.185 RESID 75 (I): CB 38.225 38.225 36.401 1.824 RESID 75 (I): H 7.656 7.656 8.179 -0.523 RESID 76 (Y): N 121.913 121.913 122.193 -0.280 RESID 76 (Y): HA 4.015 4.015 4.027 -0.012 RESID 76 (Y): C 173.323 173.323 177.356 -4.033 RESID 76 (Y): CA 61.547 61.547 61.938 -0.391 RESID 76 (Y): CB 38.753 38.753 38.236 0.517 RESID 76 (Y): H 8.894 8.894 7.835 1.059 RESID 77 (D): N 120.151 120.151 117.358 2.793 RESID 77 (D): HA 4.337 4.337 4.247 0.090 RESID 77 (D): C 174.321 174.321 177.731 -3.410 RESID 77 (D): CA 56.919 56.919 55.781 1.138 RESID 77 (D): CB 39.985 39.985 41.165 -1.180 RESID 77 (D): H 9.151 9.151 7.992 1.159 RESID 78 (K): N 117.659 117.659 119.223 -1.564 RESID 78 (K): HA 3.927 3.927 4.040 -0.113 RESID 78 (K): C 174.237 174.237 177.428 -3.191 RESID 78 (K): CA 58.413 58.413 58.595 -0.182 RESID 78 (K): CB 33.642 33.642 33.003 0.639 RESID 78 (K): H 7.378 7.378 8.143 -0.765 RESID 79 (Y): N 115.151 115.151 115.022 0.129 RESID 79 (Y): HA 4.621 4.621 4.558 0.063 RESID 79 (Y): C 175.424 175.424 177.279 -1.855 RESID 79 (Y): CA 56.573 56.573 59.389 -2.817 RESID 79 (Y): H 8.505 8.505 8.422 0.083 RESID 80 (G): N 110.813 110.813 106.787 4.026 RESID 80 (G): C 177.481 177.481 175.011 2.470 RESID 80 (G): CA 45.545 45.545 45.864 -0.319 RESID 80 (G): H 8.222 8.222 8.425 -0.203 RESID 81 (S): N 117.578 117.578 115.982 1.596 RESID 81 (S): C 174.532 174.532 176.513 -1.981 RESID 81 (S): CA 61.579 61.579 59.749 1.830 RESID 81 (S): H 8.883 8.883 8.371 0.512 RESID 82 (L): N 123.998 123.998 120.367 3.631 RESID 82 (L): HA 4.271 4.271 4.480 -0.209 RESID 82 (L): C 173.400 173.400 178.590 -5.190 RESID 82 (L): CA 57.932 57.932 56.934 0.998 RESID 82 (L): CB 41.387 41.387 41.655 -0.268 RESID 82 (L): H 8.920 8.920 8.241 0.679 RESID 83 (G): N 105.677 105.677 107.564 -1.887 RESID 83 (G): C 177.230 177.230 176.446 0.784 RESID 83 (G): CA 47.648 47.648 47.574 0.074 RESID 83 (G): H 7.565 7.565 8.657 -1.092 RESID 84 (L): N 119.542 119.542 121.629 -2.087 RESID 84 (L): HA 4.059 4.059 4.243 -0.184 RESID 84 (L): C 173.036 173.036 177.846 -4.810 RESID 84 (L): CA 57.433 57.433 56.819 0.614 RESID 84 (L): H 7.495 7.495 7.762 -0.267 RESID 85 (Y): N 121.424 121.424 118.083 3.341 RESID 85 (Y): HA 4.258 4.258 4.316 -0.058 RESID 85 (Y): CA 60.970 60.970 60.490 0.480 RESID 85 (Y): CB 38.308 38.308 38.691 -0.383 RESID 85 (Y): H 7.894 7.894 7.807 0.087 RESID 86 (V): N 120.088 120.088 120.601 -0.513 RESID 86 (V): HA 3.276 3.276 3.427 -0.151 RESID 86 (V): C 174.300 174.300 177.041 -2.741 RESID 86 (V): CA 66.309 66.309 63.286 3.023 RESID 86 (V): CB 31.674 31.674 31.329 0.345 RESID 86 (V): H 8.402 8.402 8.156 0.246 RESID 87 (A): N 121.800 121.800 122.771 -0.971 RESID 87 (A): HA 3.737 3.737 4.076 -0.339 RESID 87 (A): C 172.312 172.312 178.807 -6.495 RESID 87 (A): CA 54.443 54.443 55.846 -1.403 RESID 87 (A): CB 18.401 18.401 18.469 -0.068 RESID 87 (A): H 8.317 8.317 7.847 0.470 RESID 88 (E): N 118.012 118.012 116.058 1.954 RESID 88 (E): HA 3.875 3.875 4.186 -0.311 RESID 88 (E): C 174.071 174.071 178.416 -4.345 RESID 88 (E): CA 58.766 58.766 57.890 0.876 RESID 88 (E): CB 29.549 29.549 29.275 0.274 RESID 88 (E): H 7.777 7.777 8.060 -0.283 RESID 89 (Q): N 116.164 116.164 117.251 -1.087 RESID 89 (Q): HA 3.711 3.711 4.102 -0.391 RESID 89 (Q): C 174.572 174.572 177.202 -2.630 RESID 89 (Q): CA 57.045 57.045 57.926 -0.881 RESID 89 (Q): CB 28.664 28.664 29.648 -0.984 RESID 89 (Q): H 7.704 7.704 7.586 0.118 RESID 90 (F): N 114.734 114.734 115.842 -1.108 RESID 90 (F): HA 4.710 4.710 4.655 0.055 RESID 90 (F): C 175.715 175.715 175.371 0.344 RESID 90 (F): CA 57.405 57.405 59.029 -1.623 RESID 90 (F): CB 40.203 40.203 41.108 -0.904 RESID 90 (F): H 8.241 8.241 8.421 -0.180 RESID 91 (G): N 111.234 111.234 107.901 3.333 RESID 91 (G): C 176.788 176.788 174.533 2.255 RESID 91 (G): CA 45.170 45.170 44.794 0.376 RESID 91 (G): H 7.668 7.668 7.526 0.142 RESID 92 (E): N 123.392 123.392 124.337 -0.945 RESID 92 (E): HA 3.842 3.842 3.950 -0.108 RESID 92 (E): C 174.798 174.798 177.956 -3.158 RESID 92 (E): CA 59.258 59.258 59.202 0.056 RESID 92 (E): CB 29.618 29.618 29.354 0.264 RESID 92 (E): H 8.793 8.793 8.853 -0.060 RESID 93 (E): N 118.621 118.621 116.848 1.773 RESID 93 (E): HA 4.185 4.185 4.138 0.047 RESID 93 (E): C 175.143 175.143 176.983 -1.840 RESID 93 (E): CA 57.885 57.885 58.238 -0.353 RESID 93 (E): CB 29.067 29.067 28.985 0.082 RESID 93 (E): H 9.356 9.356 8.735 0.621 RESID 94 (N): N 116.563 116.563 117.857 -1.294 RESID 94 (N): HA 4.911 4.911 4.866 0.045 RESID 94 (N): C 176.192 176.192 177.725 -1.533 RESID 94 (N): CA 53.311 53.311 54.487 -1.176 RESID 94 (N): CB 39.744 39.744 39.827 -0.083 RESID 94 (N): H 7.881 7.881 7.881 -0.000 RESID 95 (V): N 119.858 119.858 119.601 0.257 RESID 95 (V): HA 3.740 3.740 3.825 -0.085 RESID 95 (V): C 175.715 175.715 177.278 -1.563 RESID 95 (V): CA 65.498 65.498 67.206 -1.708 RESID 95 (V): CB 31.966 31.966 30.867 1.099 RESID 95 (V): H 7.405 7.405 8.727 -1.322 RESID 96 (N): N 116.409 116.409 117.248 -0.839 RESID 96 (N): HA 4.458 4.458 4.605 -0.147 RESID 96 (N): C 175.322 175.322 176.728 -1.406 RESID 96 (N): CA 55.718 55.718 55.656 0.062 RESID 96 (N): CB 38.216 38.216 38.325 -0.109 RESID 96 (N): H 8.356 8.356 8.191 0.165 RESID 97 (T): N 111.266 111.266 113.323 -2.057 RESID 97 (T): HA 3.993 3.993 4.049 -0.056 RESID 97 (T): C 177.418 177.418 175.649 1.769 RESID 97 (T): CA 63.604 63.604 65.265 -1.661 RESID 97 (T): CB 69.162 69.162 68.864 0.298 RESID 97 (T): H 7.575 7.575 8.160 -0.585 RESID 98 (Y): N 119.963 119.963 118.072 1.891 RESID 98 (Y): HA 4.322 4.322 4.292 0.030 RESID 98 (Y): CA 59.198 59.198 60.105 -0.907 RESID 98 (Y): CB 39.244 39.244 38.970 0.274 RESID 98 (Y): H 7.480 7.480 7.937 -0.457 RESID 99 (F): HA 4.560 4.560 4.536 0.024 RESID 99 (F): C 177.317 177.317 175.585 1.732 RESID 99 (F): CA 57.993 57.993 56.889 1.104 RESID 99 (F): CB 40.642 40.642 40.388 0.254 N HA C CA CB H RESID 3 (D): -2.207 0.036 -0.078 -0.276 0.191 -0.115 RESID 4 (Q): -0.242 -0.306 -0.510 1.517 -2.304 -0.017 RESID 5 (R): 1.172 0.011 -1.208 0.660 0.493 -0.216 RESID 6 (Q): 5.289 0.085 -0.527 -0.363 0.927 0.072 RESID 7 (R): 1.451 -0.116 -0.706 -1.555 0.544 -0.092 RESID 8 (S): 1.451 -0.083 2.280 -1.245 -0.260 0.104 RESID 9 (L): 3.901 -0.091 -2.069 -1.651 2.152 -0.251 RESID 10 (S): 1.784 0.118 2.393 -0.273 0.423 0.168 RESID 11 (T): -0.282 0.005 2.735 0.845 -1.470 0.669 RESID 12 (S): -3.752 0.085 1.331 -0.697 0.948 -0.754 RESID 13 (G): 3.432 ----- 4.840 0.773 ----- 0.511 RESID 14 (E): -2.137 -0.599 -0.884 1.168 -0.812 0.160 RESID 15 (S): -0.181 ----- ----- ----- ----- -0.686 RESID 16 (L): -1.466 -0.262 -4.532 -0.074 0.558 -0.046 RESID 17 (Y): -4.394 -0.390 -4.788 -0.569 -0.232 -1.037 RESID 18 (H): 3.368 0.102 ----- -0.258 -0.508 -0.601 RESID 19 (V): 2.621 -0.176 -1.453 0.002 0.090 0.315 RESID 20 (L): -2.651 0.053 -1.462 -1.877 0.417 -0.841 RESID 21 (G): 2.395 ----- 2.866 0.516 ----- 0.434 RESID 22 (L): 2.244 -0.148 1.293 -0.329 2.576 0.252 RESID 23 (D): 0.082 -0.233 -1.041 -1.614 1.749 -0.462 RESID 24 (K): -2.105 -1.096 0.508 -0.140 1.226 -0.704 RESID 25 (N): 0.096 -0.326 1.887 -0.146 -0.783 -0.047 RESID 26 (A): -1.304 0.042 -2.618 0.679 1.338 0.187 RESID 27 (T): -2.258 0.112 -0.038 0.844 0.849 0.895 RESID 28 (S): -1.553 -0.132 -0.524 -0.433 -0.272 0.270 RESID 29 (D): -0.995 -0.072 -4.335 0.142 0.577 -0.232 RESID 30 (D): 0.090 -0.165 -6.335 0.307 -0.001 0.094 RESID 31 (I): 0.876 -0.186 -3.483 0.074 0.365 -0.096 RESID 32 (K): -0.889 -0.351 -6.419 2.251 0.477 0.020 RESID 33 (K): -1.117 -0.131 -6.856 0.266 0.490 0.178 RESID 34 (S): -0.165 0.045 -0.715 0.251 0.100 -0.213 RESID 35 (Y): -4.224 -0.304 -1.069 0.164 0.505 0.502 RESID 36 (R): -1.133 -0.066 -5.540 1.236 0.658 0.005 RESID 37 (K): -2.282 -0.024 -7.186 -0.007 0.523 -0.829 RESID 38 (L): 2.311 -0.317 -4.822 0.818 0.174 0.620 RESID 39 (A): -0.491 -0.008 -6.210 0.081 -1.262 0.696 RESID 40 (L): 0.362 0.086 -6.058 0.668 1.967 -0.611 RESID 41 (K): -3.774 0.007 -4.003 -0.242 0.535 -0.499 RESID 42 (Y): -0.536 -0.114 4.403 1.294 0.366 -0.210 RESID 43 (H): -1.613 -0.626 ----- 0.898 -0.133 -0.365 RESID 44 (P): ----- -0.123 -5.322 -0.171 -0.031 ----- RESID 45 (D): 5.694 -0.153 -2.953 2.024 -0.545 2.379 RESID 46 (K): -2.012 0.041 -0.146 -1.525 1.077 -0.565 RESID 47 (N): -1.666 0.144 -3.272 0.210 2.102 -0.013 RESID 48 (P): ----- -0.248 -1.497 1.831 -1.090 ----- RESID 49 (D): 0.566 -0.129 1.220 -0.529 -0.731 0.371 RESID 50 (N): -3.733 0.441 3.971 -1.803 0.875 -0.871 RESID 51 (P): ----- -0.159 -4.008 1.397 0.193 ----- RESID 52 (E): -2.849 0.131 -4.627 -1.429 -0.162 -0.681 RESID 53 (A): 1.144 -0.371 -5.929 0.112 -0.397 -0.681 RESID 54 (A): -1.860 0.061 -8.263 0.309 -0.738 -0.444 RESID 55 (D): 1.079 0.043 -5.531 -0.158 -0.625 -0.441 RESID 56 (K): 0.900 0.006 -5.595 -0.412 -0.807 -0.135 RESID 57 (F): 0.009 -0.128 -2.841 1.883 0.521 0.182 RESID 58 (K): -0.545 0.296 -5.705 -0.130 -0.024 -0.326 RESID 59 (E): 1.363 -0.064 -7.141 0.470 0.569 -0.371 RESID 60 (I): -2.625 0.004 -3.873 -0.833 0.597 -0.251 RESID 61 (N): 2.778 -0.080 -3.250 0.679 0.028 -0.541 RESID 62 (N): 0.352 -0.080 -0.960 -0.052 0.120 0.077 RESID 63 (A): -2.763 -0.119 -5.553 0.679 0.692 -0.544 RESID 64 (H): -3.262 -0.626 ----- 1.122 0.407 -0.270 RESID 65 (A): 1.227 -0.475 -6.761 1.403 -1.680 0.430 RESID 66 (I): -3.281 -0.107 -2.358 0.047 1.338 -0.311 RESID 67 (L): -3.654 -0.272 -4.721 -0.188 1.793 0.075 RESID 68 (T): -8.352 -0.196 4.884 -1.272 0.254 -0.291 RESID 69 (D): 3.149 0.056 1.251 -0.462 -0.167 -0.463 RESID 70 (A): -1.805 -0.154 -7.014 0.746 -0.341 -0.044 RESID 71 (T): -1.655 -0.091 -1.600 0.095 -0.636 0.063 RESID 72 (K): 1.399 -0.292 -5.345 0.763 0.575 -0.699 RESID 73 (R): 3.322 -0.608 -3.471 2.272 ----- 1.299 RESID 74 (N): -4.698 -0.113 -3.516 0.101 0.208 -0.130 RESID 75 (I): 0.242 -0.226 -2.660 1.185 1.824 -0.523 RESID 76 (Y): -0.280 -0.012 -4.033 -0.391 0.517 1.059 RESID 77 (D): 2.793 0.090 -3.410 1.138 -1.180 1.159 RESID 78 (K): -1.564 -0.113 -3.191 -0.182 0.639 -0.765 RESID 79 (Y): 0.129 0.063 -1.855 -2.817 ----- 0.083 RESID 80 (G): 4.026 ----- 2.470 -0.319 ----- -0.203 RESID 81 (S): 1.596 ----- -1.981 1.830 ----- 0.512 RESID 82 (L): 3.631 -0.209 -5.190 0.998 -0.268 0.679 RESID 83 (G): -1.887 ----- 0.784 0.074 ----- -1.092 RESID 84 (L): -2.087 -0.184 -4.810 0.614 ----- -0.267 RESID 85 (Y): 3.341 -0.058 ----- 0.480 -0.383 0.087 RESID 86 (V): -0.513 -0.151 -2.741 3.023 0.345 0.246 RESID 87 (A): -0.971 -0.339 -6.495 -1.403 -0.068 0.470 RESID 88 (E): 1.954 -0.311 -4.345 0.876 0.274 -0.283 RESID 89 (Q): -1.087 -0.391 -2.630 -0.881 -0.984 0.118 RESID 90 (F): -1.108 0.055 0.344 -1.623 -0.904 -0.180 RESID 91 (G): 3.333 ----- 2.255 0.376 ----- 0.142 RESID 92 (E): -0.945 -0.108 -3.158 0.056 0.264 -0.060 RESID 93 (E): 1.773 0.047 -1.840 -0.353 0.082 0.621 RESID 94 (N): -1.294 0.045 -1.533 -1.176 -0.083 -0.000 RESID 95 (V): 0.257 -0.085 -1.563 -1.708 1.099 -1.322 RESID 96 (N): -0.839 -0.147 -1.406 0.062 -0.109 0.165 RESID 97 (T): -2.057 -0.056 1.769 -1.661 0.298 -0.585 RESID 98 (Y): 1.891 0.030 ----- -0.907 0.274 -0.457 RESID 99 (F): ----- 0.024 1.732 1.104 0.254 ----- DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 93 Average Difference: 0.218 +/- 2.443 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 101 Average Difference: 0.106 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 3.813 ppm Count: 92 Average Difference: 2.231 +/- 3.109 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 97 Average Difference: -0.105 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 88 Average Difference: -0.192 +/- 0.879 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 93 Average Difference: 0.068 +/- 0.560 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.404 -0.113 RESID 2 (A): C 175.019 175.019 176.639 -1.620 RESID 2 (A): CA 52.571 52.571 51.714 0.857 RESID 2 (A): CB 19.119 19.119 18.621 0.498 RESID 3 (D): N 120.192 120.192 122.775 -2.583 RESID 3 (D): HA 4.485 4.485 4.698 -0.213 RESID 3 (D): C 175.549 175.549 175.765 -0.216 RESID 3 (D): CA 54.252 54.252 53.105 1.147 RESID 3 (D): CB 41.232 41.232 43.254 -2.022 RESID 3 (D): H 8.336 8.336 8.282 0.054 RESID 4 (Q): N 121.286 121.286 121.171 0.115 RESID 4 (Q): HA 4.202 4.202 4.254 -0.052 RESID 4 (Q): C 175.579 175.579 175.771 -0.192 RESID 4 (Q): CA 56.326 56.326 56.540 -0.214 RESID 4 (Q): CB 29.117 29.117 28.796 0.321 RESID 4 (Q): H 8.404 8.404 8.554 -0.150 RESID 5 (R): N 121.138 121.138 123.171 -2.033 RESID 5 (R): HA 4.164 4.164 4.329 -0.165 RESID 5 (R): C 175.327 175.327 176.688 -1.361 RESID 5 (R): CA 56.776 56.776 56.430 0.346 RESID 5 (R): CB 30.511 30.511 30.832 -0.321 RESID 5 (R): H 8.281 8.281 8.656 -0.375 RESID 6 (Q): N 120.348 120.348 118.532 1.816 RESID 6 (Q): HA 4.189 4.189 4.486 -0.297 RESID 6 (Q): C 175.838 175.838 175.576 0.262 RESID 6 (Q): CA 56.208 56.208 55.099 1.109 RESID 6 (Q): CB 29.131 29.131 30.256 -1.125 RESID 6 (Q): H 8.253 8.253 7.960 0.293 RESID 7 (R): N 121.761 121.761 122.361 -0.600 RESID 7 (R): HA 4.241 4.241 4.122 0.119 RESID 7 (R): C 175.708 175.708 178.515 -2.807 RESID 7 (R): CA 56.336 56.336 58.584 -2.248 RESID 7 (R): CB 30.771 30.771 29.839 0.932 RESID 7 (R): H 8.211 8.211 8.754 -0.543 RESID 8 (S): N 116.450 116.450 114.687 1.763 RESID 8 (S): HA 4.384 4.384 4.346 0.038 RESID 8 (S): C 177.569 177.569 174.832 2.737 RESID 8 (S): CA 58.298 58.298 60.606 -2.308 RESID 8 (S): CB 63.786 63.786 62.435 1.351 RESID 8 (S): H 8.220 8.220 8.525 -0.305 RESID 9 (L): N 123.709 123.709 113.975 9.734 RESID 9 (L): HA 4.354 4.354 4.593 -0.239 RESID 9 (L): C 174.915 174.915 177.086 -2.171 RESID 9 (L): CA 54.976 54.976 54.825 0.151 RESID 9 (L): CB 42.678 42.678 41.607 1.071 RESID 9 (L): H 8.091 8.091 7.157 0.934 RESID 10 (S): N 115.478 115.478 114.071 1.407 RESID 10 (S): HA 4.561 4.561 4.469 0.092 RESID 10 (S): C 177.096 177.096 174.943 2.153 RESID 10 (S): CA 58.016 58.016 58.990 -0.974 RESID 10 (S): CB 64.062 64.062 63.364 0.698 RESID 10 (S): H 8.187 8.187 7.816 0.371 RESID 11 (T): N 114.393 114.393 114.214 0.179 RESID 11 (T): HA 4.516 4.516 4.279 0.237 RESID 11 (T): C 177.232 177.232 175.283 1.949 RESID 11 (T): CA 61.740 61.740 61.096 0.644 RESID 11 (T): CB 69.478 69.478 69.487 -0.009 RESID 11 (T): H 8.180 8.180 7.214 0.966 RESID 12 (S): N 117.125 117.125 116.598 0.527 RESID 12 (S): HA 4.391 4.391 4.444 -0.053 RESID 12 (S): C 176.856 176.856 175.101 1.755 RESID 12 (S): CA 58.537 58.537 58.629 -0.092 RESID 12 (S): CB 63.915 63.915 62.701 1.214 RESID 12 (S): H 8.171 8.171 8.553 -0.382 RESID 13 (G): N 111.544 111.544 107.510 4.034 RESID 13 (G): C 178.243 178.243 173.159 5.084 RESID 13 (G): CA 45.480 45.480 44.973 0.507 RESID 13 (G): H 8.381 8.381 8.134 0.247 RESID 14 (E): N 119.223 119.223 120.351 -1.128 RESID 14 (E): HA 4.440 4.440 4.941 -0.501 RESID 14 (E): C 174.876 174.876 175.653 -0.777 RESID 14 (E): CA 56.424 56.424 55.379 1.045 RESID 14 (E): CB 30.978 30.978 31.747 -0.769 RESID 14 (E): H 8.149 8.149 7.828 0.321 RESID 15 (S): N 117.752 117.752 117.464 0.288 RESID 15 (S): H 8.437 8.437 8.648 -0.211 RESID 16 (L): N 121.072 121.072 123.712 -2.640 RESID 16 (L): HA 3.861 3.861 4.115 -0.254 RESID 16 (L): C 174.423 174.423 179.014 -4.591 RESID 16 (L): CA 57.425 57.425 57.588 -0.163 RESID 16 (L): CB 41.676 41.676 41.098 0.578 RESID 16 (L): H 8.233 8.233 8.418 -0.185 RESID 17 (Y): N 111.961 111.961 115.218 -3.257 RESID 17 (Y): HA 3.662 3.662 4.116 -0.454 RESID 17 (Y): C 173.256 173.256 178.397 -5.141 RESID 17 (Y): CA 61.866 61.866 62.267 -0.401 RESID 17 (Y): CB 37.407 37.407 37.579 -0.172 RESID 17 (Y): H 6.929 6.929 8.092 -1.163 RESID 18 (H): N 119.254 119.254 118.098 1.156 RESID 18 (H): HA 4.439 4.439 4.362 0.076 RESID 18 (H): CA 58.914 58.914 59.354 -0.440 RESID 18 (H): CB 29.615 29.615 30.488 -0.873 RESID 18 (H): H 7.672 7.672 7.636 0.036 RESID 19 (V): N 120.746 120.746 118.563 2.183 RESID 19 (V): HA 3.705 3.705 3.833 -0.128 RESID 19 (V): C 175.643 175.643 177.346 -1.703 RESID 19 (V): CA 65.533 65.533 65.458 0.075 RESID 19 (V): CB 31.465 31.465 31.359 0.106 RESID 19 (V): H 7.883 7.883 7.784 0.099 RESID 20 (L): N 114.576 114.576 120.439 -5.863 RESID 20 (L): HA 4.361 4.361 4.469 -0.108 RESID 20 (L): C 175.746 175.746 177.336 -1.590 RESID 20 (L): CA 53.281 53.281 54.694 -1.413 RESID 20 (L): CB 42.900 42.900 42.506 0.394 RESID 20 (L): H 6.626 6.626 7.763 -1.137 RESID 21 (G): N 109.239 109.239 106.703 2.536 RESID 21 (G): C 177.637 177.637 174.224 3.413 RESID 21 (G): CA 46.283 46.283 45.618 0.665 RESID 21 (G): H 7.991 7.991 7.881 0.110 RESID 22 (L): N 119.495 119.495 116.277 3.218 RESID 22 (L): HA 4.767 4.767 4.784 -0.017 RESID 22 (L): C 177.306 177.306 175.761 1.545 RESID 22 (L): CA 52.882 52.882 52.640 0.242 RESID 22 (L): CB 45.907 45.907 43.577 2.330 RESID 22 (L): H 7.765 7.765 7.240 0.525 RESID 23 (D): N 118.518 118.518 118.871 -0.353 RESID 23 (D): HA 4.589 4.589 4.794 -0.205 RESID 23 (D): C 176.597 176.597 177.715 -1.118 RESID 23 (D): CA 52.031 52.031 53.801 -1.770 RESID 23 (D): CB 43.481 43.481 42.150 1.331 RESID 23 (D): H 7.977 7.977 8.494 -0.517 RESID 24 (K): N 115.499 115.499 118.747 -3.248 RESID 24 (K): HA 2.152 2.152 3.307 -1.155 RESID 24 (K): C 176.231 176.231 175.666 0.565 RESID 24 (K): CA 57.067 57.067 57.897 -0.830 RESID 24 (K): CB 32.362 32.362 31.367 0.995 RESID 24 (K): H 7.811 7.811 8.562 -0.751 RESID 25 (N): N 115.622 115.622 116.486 -0.864 RESID 25 (N): HA 4.525 4.525 4.846 -0.321 RESID 25 (N): C 176.698 176.698 174.619 2.079 RESID 25 (N): CA 52.873 52.873 52.719 0.154 RESID 25 (N): CB 38.074 38.074 38.918 -0.844 RESID 25 (N): H 7.817 7.817 7.813 0.004 RESID 26 (A): N 122.970 122.970 124.163 -1.193 RESID 26 (A): HA 4.359 4.359 4.358 0.001 RESID 26 (A): C 173.847 173.847 177.042 -3.195 RESID 26 (A): CA 52.917 52.917 52.556 0.361 RESID 26 (A): CB 20.967 20.967 19.567 1.400 RESID 26 (A): H 7.646 7.646 7.504 0.142 RESID 27 (T): N 113.252 113.252 113.911 -0.659 RESID 27 (T): HA 4.657 4.657 4.423 0.234 RESID 27 (T): C 175.986 175.986 176.156 -0.170 RESID 27 (T): CA 60.427 60.427 61.436 -1.009 RESID 27 (T): CB 71.702 71.702 71.301 0.401 RESID 27 (T): H 9.089 9.089 8.080 1.009 RESID 28 (S): N 115.961 115.961 117.644 -1.683 RESID 28 (S): HA 3.930 3.930 4.064 -0.134 RESID 28 (S): C 175.440 175.440 175.946 -0.506 RESID 28 (S): CA 62.515 62.515 62.105 0.410 RESID 28 (S): CB 62.713 62.713 63.363 -0.650 RESID 28 (S): H 9.095 9.095 8.882 0.213 RESID 29 (D): N 119.797 119.797 120.266 -0.469 RESID 29 (D): HA 4.403 4.403 4.333 0.070 RESID 29 (D): C 173.862 173.862 178.158 -4.296 RESID 29 (D): CA 57.783 57.783 57.623 0.160 RESID 29 (D): CB 41.051 41.051 40.595 0.456 RESID 29 (D): H 8.122 8.122 8.223 -0.101 RESID 30 (D): N 120.847 120.847 120.177 0.670 RESID 30 (D): HA 4.347 4.347 4.604 -0.257 RESID 30 (D): C 172.627 172.627 178.580 -5.953 RESID 30 (D): CA 57.689 57.689 56.605 1.084 RESID 30 (D): CB 40.982 40.982 41.028 -0.046 RESID 30 (D): H 7.851 7.851 7.727 0.124 RESID 31 (I): N 121.776 121.776 120.644 1.132 RESID 31 (I): HA 3.516 3.516 3.667 -0.151 RESID 31 (I): C 174.709 174.709 178.242 -3.533 RESID 31 (I): CA 65.486 65.486 65.208 0.278 RESID 31 (I): CB 38.241 38.241 37.861 0.380 RESID 31 (I): H 8.122 8.122 8.091 0.031 RESID 32 (K): N 119.510 119.510 120.321 -0.811 RESID 32 (K): HA 4.077 4.077 4.461 -0.384 RESID 32 (K): C 172.959 172.959 179.263 -6.304 RESID 32 (K): CA 60.835 60.835 58.435 2.400 RESID 32 (K): CB 32.504 32.504 32.044 0.460 RESID 32 (K): H 8.172 8.172 8.000 0.172 RESID 33 (K): N 119.042 119.042 120.689 -1.647 RESID 33 (K): HA 3.968 3.968 4.040 -0.072 RESID 33 (K): C 172.323 172.323 179.290 -6.967 RESID 33 (K): CA 60.006 60.006 59.772 0.234 RESID 33 (K): CB 32.713 32.713 32.290 0.423 RESID 33 (K): H 8.342 8.342 8.232 0.110 RESID 34 (S): N 115.060 115.060 115.488 -0.428 RESID 34 (S): HA 4.260 4.260 4.186 0.074 RESID 34 (S): C 175.503 175.503 176.429 -0.926 RESID 34 (S): CA 61.734 61.734 61.832 -0.098 RESID 34 (S): CB 63.088 63.088 63.070 0.018 RESID 34 (S): H 8.161 8.161 8.571 -0.410 RESID 35 (Y): N 119.241 119.241 123.179 -3.938 RESID 35 (Y): HA 3.874 3.874 4.171 -0.297 RESID 35 (Y): C 176.352 176.352 176.981 -0.629 RESID 35 (Y): CA 61.869 61.869 61.355 0.514 RESID 35 (Y): CB 38.790 38.790 38.413 0.377 RESID 35 (Y): H 8.499 8.499 7.621 0.878 RESID 36 (R): N 116.674 116.674 117.861 -1.187 RESID 36 (R): HA 3.453 3.453 3.496 -0.043 RESID 36 (R): C 173.135 173.135 178.649 -5.514 RESID 36 (R): CA 59.610 59.610 58.611 0.999 RESID 36 (R): CB 29.879 29.879 29.284 0.595 RESID 36 (R): H 7.967 7.967 8.054 -0.087 RESID 37 (K): N 116.974 116.974 119.249 -2.275 RESID 37 (K): HA 3.970 3.970 3.985 -0.015 RESID 37 (K): C 172.489 172.489 179.642 -7.153 RESID 37 (K): CA 59.377 59.377 59.389 -0.012 RESID 37 (K): CB 32.757 32.757 32.221 0.536 RESID 37 (K): H 7.275 7.275 8.029 -0.754 RESID 38 (L): N 120.978 120.978 118.682 2.296 RESID 38 (L): HA 4.023 4.023 4.263 -0.240 RESID 38 (L): C 173.557 173.557 178.527 -4.970 RESID 38 (L): CA 57.404 57.404 56.658 0.746 RESID 38 (L): CB 42.368 42.368 42.111 0.257 RESID 38 (L): H 8.268 8.268 7.632 0.636 RESID 39 (A): N 122.700 122.700 122.914 -0.214 RESID 39 (A): HA 3.885 3.885 3.991 -0.106 RESID 39 (A): C 172.721 172.721 179.044 -6.323 RESID 39 (A): CA 55.440 55.440 55.358 0.082 RESID 39 (A): CB 16.950 16.950 18.285 -1.335 RESID 39 (A): H 9.043 9.043 8.298 0.745 RESID 40 (L): N 114.462 114.462 113.933 0.529 RESID 40 (L): HA 4.032 4.032 3.986 0.046 RESID 40 (L): C 173.110 173.110 179.163 -6.053 RESID 40 (L): CA 57.309 57.309 56.691 0.617 RESID 40 (L): CB 42.034 42.034 40.149 1.885 RESID 40 (L): H 6.862 6.862 7.528 -0.666 RESID 41 (K): N 118.126 118.126 121.138 -3.012 RESID 41 (K): HA 3.842 3.842 3.765 0.077 RESID 41 (K): C 173.695 173.695 177.270 -3.575 RESID 41 (K): CA 58.742 58.742 58.894 -0.152 RESID 41 (K): CB 32.987 32.987 32.302 0.685 RESID 41 (K): H 7.135 7.135 7.678 -0.543 RESID 42 (Y): N 113.902 113.902 113.489 0.413 RESID 42 (Y): HA 4.490 4.490 4.587 -0.097 RESID 42 (Y): C 178.884 178.884 174.528 4.356 RESID 42 (Y): CA 58.013 58.013 57.264 0.749 RESID 42 (Y): CB 38.510 38.510 38.411 0.098 RESID 42 (Y): H 7.756 7.756 7.646 0.110 RESID 43 (H): N 120.909 120.909 122.557 -1.648 RESID 43 (H): HA 3.472 3.472 3.997 -0.525 RESID 43 (H): CA 56.899 56.899 56.193 0.706 RESID 43 (H): CB 31.125 31.125 31.283 -0.158 RESID 43 (H): H 7.134 7.134 7.592 -0.458 RESID 44 (P): HA 3.998 3.998 4.080 -0.082 RESID 44 (P): C 172.774 172.774 178.208 -5.434 RESID 44 (P): CA 65.605 65.605 65.867 -0.262 RESID 44 (P): CB 31.610 31.610 31.517 0.093 RESID 45 (D): N 121.379 121.379 115.336 6.043 RESID 45 (D): HA 4.357 4.357 4.504 -0.147 RESID 45 (D): C 173.968 173.968 177.107 -3.139 RESID 45 (D): CA 56.771 56.771 54.881 1.890 RESID 45 (D): CB 40.123 40.123 40.729 -0.606 RESID 45 (D): H 10.727 10.727 8.275 2.452 RESID 46 (K): N 115.902 115.902 117.711 -1.809 RESID 46 (K): HA 4.358 4.358 4.217 0.141 RESID 46 (K): C 176.450 176.450 176.525 -0.075 RESID 46 (K): CA 54.774 54.774 55.927 -1.153 RESID 46 (K): CB 33.189 33.189 31.998 1.191 RESID 46 (K): H 7.475 7.475 8.165 -0.690 RESID 47 (N): N 117.709 117.709 120.036 -2.327 RESID 47 (N): HA 5.150 5.150 5.037 0.113 RESID 47 (N): C 170.657 170.657 173.813 -3.156 RESID 47 (N): CA 51.540 51.540 51.179 0.361 RESID 47 (N): CB 41.556 41.556 39.326 2.230 RESID 47 (N): H 7.410 7.410 7.467 -0.057 RESID 48 (P): HA 4.366 4.366 4.651 -0.285 RESID 48 (P): C 174.739 174.739 176.229 -1.490 RESID 48 (P): CA 64.112 64.112 61.908 2.204 RESID 48 (P): CB 31.524 31.524 32.827 -1.303 RESID 49 (D): N 117.619 117.619 117.542 0.077 RESID 49 (D): HA 4.377 4.377 4.489 -0.112 RESID 49 (D): C 177.335 177.335 175.778 1.557 RESID 49 (D): CA 54.585 54.585 55.260 -0.675 RESID 49 (D): CB 40.254 40.254 41.017 -0.763 RESID 49 (D): H 8.679 8.679 8.352 0.327 RESID 50 (N): N 114.537 114.537 118.880 -4.343 RESID 50 (N): HA 5.200 5.200 4.755 0.445 RESID 50 (N): C 178.245 178.245 174.387 3.858 RESID 50 (N): CA 50.135 50.135 52.158 -2.023 RESID 50 (N): CB 39.576 39.576 38.348 1.228 RESID 50 (N): H 7.341 7.341 8.301 -0.960 RESID 51 (P): HA 4.364 4.364 4.524 -0.160 RESID 51 (P): C 173.714 173.714 177.749 -4.035 RESID 51 (P): CA 64.618 64.618 63.313 1.305 RESID 51 (P): CB 32.101 32.101 31.901 0.200 RESID 52 (E): N 118.597 118.597 121.229 -2.632 RESID 52 (E): HA 4.188 4.188 4.073 0.115 RESID 52 (E): C 173.216 173.216 177.721 -4.505 RESID 52 (E): CA 58.950 58.950 60.089 -1.139 RESID 52 (E): CB 29.199 29.199 29.360 -0.161 RESID 52 (E): H 8.048 8.048 8.753 -0.705 RESID 53 (A): N 122.149 122.149 120.929 1.220 RESID 53 (A): HA 3.974 3.974 4.193 -0.219 RESID 53 (A): C 173.485 173.485 179.281 -5.796 RESID 53 (A): CA 55.071 55.071 54.899 0.172 RESID 53 (A): CB 17.777 17.777 18.236 -0.459 RESID 53 (A): H 7.606 7.606 7.751 -0.145 RESID 54 (A): N 119.475 119.475 121.793 -2.318 RESID 54 (A): HA 4.227 4.227 4.208 0.019 RESID 54 (A): C 171.125 171.125 179.324 -8.199 RESID 54 (A): CA 55.171 55.171 54.803 0.368 RESID 54 (A): CB 17.847 17.847 18.578 -0.731 RESID 54 (A): H 7.680 7.680 8.163 -0.483 RESID 55 (D): N 120.134 120.134 119.041 1.093 RESID 55 (D): HA 4.421 4.421 4.311 0.110 RESID 55 (D): C 173.088 173.088 178.635 -5.547 RESID 55 (D): CA 57.406 57.406 57.918 -0.512 RESID 55 (D): CB 40.329 40.329 40.946 -0.617 RESID 55 (D): H 7.983 7.983 8.317 -0.334 RESID 56 (K): N 120.915 120.915 119.601 1.314 RESID 56 (K): HA 3.910 3.910 3.998 -0.088 RESID 56 (K): C 173.210 173.210 178.808 -5.598 RESID 56 (K): CA 58.481 58.481 58.797 -0.316 RESID 56 (K): CB 30.908 30.908 31.464 -0.556 RESID 56 (K): H 7.758 7.758 7.802 -0.044 RESID 57 (F): N 120.024 120.024 119.984 0.040 RESID 57 (F): HA 4.005 4.005 4.149 -0.144 RESID 57 (F): C 174.430 174.430 177.314 -2.884 RESID 57 (F): CA 61.540 61.540 59.803 1.737 RESID 57 (F): CB 39.088 39.088 38.597 0.491 RESID 57 (F): H 8.861 8.861 8.491 0.370 RESID 58 (K): N 119.306 119.306 119.689 -0.383 RESID 58 (K): HA 3.953 3.953 3.645 0.308 RESID 58 (K): C 172.875 172.875 178.672 -5.797 RESID 58 (K): CA 59.861 59.861 60.005 -0.145 RESID 58 (K): CB 32.309 32.309 32.357 -0.048 RESID 58 (K): H 7.846 7.846 8.197 -0.351 RESID 59 (E): N 119.732 119.732 118.351 1.381 RESID 59 (E): HA 4.049 4.049 4.124 -0.075 RESID 59 (E): C 171.935 171.935 179.057 -7.122 RESID 59 (E): CA 59.473 59.473 59.024 0.449 RESID 59 (E): CB 29.827 29.827 29.320 0.506 RESID 59 (E): H 7.732 7.732 8.135 -0.403 RESID 60 (I): N 119.074 119.074 121.720 -2.646 RESID 60 (I): HA 3.688 3.688 3.725 -0.037 RESID 60 (I): C 174.424 174.424 178.178 -3.754 RESID 60 (I): CA 65.274 65.274 66.057 -0.783 RESID 60 (I): CB 38.447 38.447 37.884 0.563 RESID 60 (I): H 8.429 8.429 8.496 -0.067 RESID 61 (N): N 120.038 120.038 117.344 2.694 RESID 61 (N): HA 4.301 4.301 4.434 -0.133 RESID 61 (N): C 174.271 174.271 177.435 -3.164 RESID 61 (N): CA 56.556 56.556 56.095 0.461 RESID 61 (N): CB 38.283 38.283 38.187 0.096 RESID 61 (N): H 8.025 8.025 8.562 -0.537 RESID 62 (N): N 119.502 119.502 118.508 0.994 RESID 62 (N): HA 4.310 4.310 4.529 -0.219 RESID 62 (N): C 176.042 176.042 177.497 -1.455 RESID 62 (N): CA 56.548 56.548 55.618 0.930 RESID 62 (N): CB 38.721 38.721 38.492 0.229 RESID 62 (N): H 8.042 8.042 7.808 0.234 RESID 63 (A): N 119.769 119.769 122.949 -3.180 RESID 63 (A): HA 3.686 3.686 3.720 -0.034 RESID 63 (A): C 173.564 173.564 178.665 -5.101 RESID 63 (A): CA 55.540 55.540 55.171 0.369 RESID 63 (A): CB 18.506 18.506 18.251 0.255 RESID 63 (A): H 7.944 7.944 8.449 -0.505 RESID 64 (H): N 115.292 115.292 118.781 -3.489 RESID 64 (H): HA 3.527 3.527 4.151 -0.624 RESID 64 (H): CA 60.384 60.384 59.179 1.205 RESID 64 (H): CB 29.935 29.935 29.383 0.552 RESID 64 (H): H 8.055 8.055 8.402 -0.347 RESID 65 (A): N 122.093 122.093 118.745 3.348 RESID 65 (A): HA 3.506 3.506 4.006 -0.500 RESID 65 (A): C 172.454 172.454 178.322 -5.868 RESID 65 (A): CA 54.991 54.991 53.172 1.819 RESID 65 (A): CB 18.138 18.138 19.628 -1.490 RESID 65 (A): H 7.944 7.944 7.703 0.241 RESID 66 (I): N 115.954 115.954 118.208 -2.254 RESID 66 (I): HA 3.458 3.458 3.747 -0.289 RESID 66 (I): C 175.394 175.394 177.724 -2.330 RESID 66 (I): CA 63.608 63.608 62.275 1.333 RESID 66 (I): CB 37.989 37.989 37.220 0.769 RESID 66 (I): H 7.358 7.358 7.390 -0.032 RESID 67 (L): N 111.268 111.268 118.482 -7.214 RESID 67 (L): HA 3.675 3.675 3.904 -0.229 RESID 67 (L): C 174.490 174.490 178.568 -4.078 RESID 67 (L): CA 56.567 56.567 57.110 -0.543 RESID 67 (L): CB 42.054 42.054 40.094 1.960 RESID 67 (L): H 7.743 7.743 7.793 -0.050 RESID 68 (T): N 103.399 103.399 108.545 -5.146 RESID 68 (T): HA 4.023 4.023 4.305 -0.282 RESID 68 (T): C 178.796 178.796 173.759 5.037 RESID 68 (T): CA 61.672 61.672 61.410 0.262 RESID 68 (T): CB 69.052 69.052 68.251 0.801 RESID 68 (T): H 7.104 7.104 7.948 -0.844 RESID 69 (D): N 125.057 125.057 122.019 3.038 RESID 69 (D): HA 4.701 4.701 4.756 -0.055 RESID 69 (D): C 177.204 177.204 175.861 1.343 RESID 69 (D): CA 52.759 52.759 52.719 0.040 RESID 69 (D): CB 42.751 42.751 43.746 -0.995 RESID 69 (D): H 7.076 7.076 7.558 -0.482 RESID 70 (A): N 128.178 128.178 126.146 2.032 RESID 70 (A): HA 3.897 3.897 4.094 -0.197 RESID 70 (A): C 171.909 171.909 179.020 -7.111 RESID 70 (A): CA 55.826 55.826 54.922 0.904 RESID 70 (A): CB 18.474 18.474 18.754 -0.280 RESID 70 (A): H 8.761 8.761 8.575 0.186 RESID 71 (T): N 113.629 113.629 115.386 -1.757 RESID 71 (T): HA 3.981 3.981 4.040 -0.059 RESID 71 (T): C 175.038 175.038 176.860 -1.822 RESID 71 (T): CA 66.164 66.164 66.515 -0.351 RESID 71 (T): CB 68.319 68.319 68.643 -0.324 RESID 71 (T): H 7.957 7.957 7.833 0.124 RESID 72 (K): N 122.501 122.501 119.457 3.044 RESID 72 (K): HA 3.810 3.810 4.106 -0.296 RESID 72 (K): C 173.814 173.814 178.923 -5.109 RESID 72 (K): CA 60.291 60.291 59.466 0.825 RESID 72 (K): CB 32.806 32.806 32.234 0.572 RESID 72 (K): H 8.309 8.309 8.912 -0.603 RESID 73 (R): N 120.595 120.595 118.526 2.069 RESID 73 (R): HA 3.603 3.603 4.102 -0.499 RESID 73 (R): C 174.477 174.477 177.296 -2.819 RESID 73 (R): CA 60.829 60.829 59.001 1.828 RESID 73 (R): H 9.258 9.258 7.801 1.457 RESID 74 (N): N 115.425 115.425 119.797 -4.372 RESID 74 (N): HA 4.431 4.431 4.485 -0.054 RESID 74 (N): C 174.296 174.296 177.909 -3.613 RESID 74 (N): CA 56.710 56.710 56.834 -0.124 RESID 74 (N): CB 38.730 38.730 38.402 0.328 RESID 74 (N): H 7.534 7.534 8.127 -0.593 RESID 75 (I): N 119.020 119.020 118.479 0.541 RESID 75 (I): HA 3.633 3.633 3.855 -0.222 RESID 75 (I): C 174.667 174.667 177.337 -2.670 RESID 75 (I): CA 65.505 65.505 64.231 1.274 RESID 75 (I): CB 38.225 38.225 36.398 1.827 RESID 75 (I): H 7.656 7.656 8.290 -0.634 RESID 76 (Y): N 121.913 121.913 122.139 -0.226 RESID 76 (Y): HA 4.015 4.015 4.058 -0.043 RESID 76 (Y): C 173.323 173.323 177.143 -3.820 RESID 76 (Y): CA 61.547 61.547 61.962 -0.415 RESID 76 (Y): CB 38.753 38.753 38.282 0.471 RESID 76 (Y): H 8.894 8.894 7.837 1.057 RESID 77 (D): N 120.151 120.151 117.688 2.463 RESID 77 (D): HA 4.337 4.337 4.264 0.073 RESID 77 (D): C 174.321 174.321 177.632 -3.311 RESID 77 (D): CA 56.919 56.919 55.845 1.074 RESID 77 (D): CB 39.985 39.985 41.101 -1.116 RESID 77 (D): H 9.151 9.151 7.998 1.153 RESID 78 (K): N 117.659 117.659 119.451 -1.792 RESID 78 (K): HA 3.927 3.927 3.920 0.007 RESID 78 (K): C 174.237 174.237 177.396 -3.159 RESID 78 (K): CA 58.413 58.413 58.286 0.126 RESID 78 (K): CB 33.642 33.642 32.882 0.760 RESID 78 (K): H 7.378 7.378 8.042 -0.664 RESID 79 (Y): N 115.151 115.151 114.621 0.530 RESID 79 (Y): HA 4.621 4.621 4.574 0.047 RESID 79 (Y): C 175.424 175.424 177.624 -2.200 RESID 79 (Y): CA 56.573 56.573 59.198 -2.625 RESID 79 (Y): H 8.505 8.505 8.235 0.270 RESID 80 (G): N 110.813 110.813 107.614 3.199 RESID 80 (G): C 177.481 177.481 175.910 1.571 RESID 80 (G): CA 45.545 45.545 46.626 -1.081 RESID 80 (G): H 8.222 8.222 8.698 -0.476 RESID 81 (S): N 117.578 117.578 117.969 -0.391 RESID 81 (S): C 174.532 174.532 176.073 -1.541 RESID 81 (S): CA 61.579 61.579 60.732 0.847 RESID 81 (S): H 8.883 8.883 8.067 0.816 RESID 82 (L): N 123.998 123.998 121.699 2.299 RESID 82 (L): HA 4.271 4.271 4.610 -0.339 RESID 82 (L): C 173.400 173.400 178.636 -5.236 RESID 82 (L): CA 57.932 57.932 56.550 1.381 RESID 82 (L): CB 41.387 41.387 42.005 -0.618 RESID 82 (L): H 8.920 8.920 8.043 0.877 RESID 83 (G): N 105.677 105.677 106.873 -1.196 RESID 83 (G): C 177.230 177.230 176.034 1.196 RESID 83 (G): CA 47.648 47.648 47.638 0.010 RESID 83 (G): H 7.565 7.565 8.966 -1.401 RESID 84 (L): N 119.542 119.542 122.212 -2.670 RESID 84 (L): HA 4.059 4.059 4.234 -0.175 RESID 84 (L): C 173.036 173.036 177.918 -4.882 RESID 84 (L): CA 57.433 57.433 57.388 0.045 RESID 84 (L): H 7.495 7.495 7.557 -0.062 RESID 85 (Y): N 121.424 121.424 119.054 2.370 RESID 85 (Y): HA 4.258 4.258 4.611 -0.353 RESID 85 (Y): CA 60.970 60.970 59.995 0.975 RESID 85 (Y): CB 38.308 38.308 37.962 0.346 RESID 85 (Y): H 7.894 7.894 7.816 0.078 RESID 86 (V): N 120.088 120.088 119.637 0.451 RESID 86 (V): HA 3.276 3.276 3.281 -0.005 RESID 86 (V): C 174.300 174.300 176.907 -2.607 RESID 86 (V): CA 66.309 66.309 64.487 1.822 RESID 86 (V): CB 31.674 31.674 31.571 0.103 RESID 86 (V): H 8.402 8.402 8.226 0.176 RESID 87 (A): N 121.800 121.800 121.770 0.030 RESID 87 (A): HA 3.737 3.737 4.159 -0.422 RESID 87 (A): C 172.312 172.312 178.779 -6.467 RESID 87 (A): CA 54.443 54.443 54.958 -0.515 RESID 87 (A): CB 18.401 18.401 18.262 0.140 RESID 87 (A): H 8.317 8.317 7.685 0.632 RESID 88 (E): N 118.012 118.012 117.220 0.792 RESID 88 (E): HA 3.875 3.875 3.960 -0.085 RESID 88 (E): C 174.071 174.071 178.869 -4.798 RESID 88 (E): CA 58.766 58.766 58.825 -0.059 RESID 88 (E): CB 29.549 29.549 29.455 0.094 RESID 88 (E): H 7.777 7.777 7.726 0.051 RESID 89 (Q): N 116.164 116.164 117.215 -1.051 RESID 89 (Q): HA 3.711 3.711 4.069 -0.358 RESID 89 (Q): C 174.572 174.572 177.933 -3.361 RESID 89 (Q): CA 57.045 57.045 57.734 -0.689 RESID 89 (Q): CB 28.664 28.664 28.946 -0.282 RESID 89 (Q): H 7.704 7.704 7.584 0.120 RESID 90 (F): N 114.734 114.734 117.082 -2.348 RESID 90 (F): HA 4.710 4.710 4.442 0.268 RESID 90 (F): C 175.715 175.715 176.000 -0.285 RESID 90 (F): CA 57.405 57.405 59.463 -2.058 RESID 90 (F): CB 40.203 40.203 40.095 0.108 RESID 90 (F): H 8.241 8.241 8.530 -0.289 RESID 91 (G): N 111.234 111.234 106.390 4.844 RESID 91 (G): C 176.788 176.788 174.222 2.566 RESID 91 (G): CA 45.170 45.170 44.756 0.414 RESID 91 (G): H 7.668 7.668 7.409 0.259 RESID 92 (E): N 123.392 123.392 123.794 -0.402 RESID 92 (E): HA 3.842 3.842 3.937 -0.095 RESID 92 (E): C 174.798 174.798 177.541 -2.743 RESID 92 (E): CA 59.258 59.258 59.869 -0.611 RESID 92 (E): CB 29.618 29.618 29.759 -0.141 RESID 92 (E): H 8.793 8.793 8.778 0.015 RESID 93 (E): N 118.621 118.621 117.430 1.191 RESID 93 (E): HA 4.185 4.185 4.105 0.080 RESID 93 (E): C 175.143 175.143 177.612 -2.469 RESID 93 (E): CA 57.885 57.885 58.409 -0.524 RESID 93 (E): CB 29.067 29.067 28.915 0.152 RESID 93 (E): H 9.356 9.356 8.755 0.601 RESID 94 (N): N 116.563 116.563 119.788 -3.225 RESID 94 (N): HA 4.911 4.911 4.664 0.247 RESID 94 (N): C 176.192 176.192 177.770 -1.578 RESID 94 (N): CA 53.311 53.311 56.004 -2.693 RESID 94 (N): CB 39.744 39.744 38.567 1.177 RESID 94 (N): H 7.881 7.881 7.792 0.089 RESID 95 (V): N 119.858 119.858 118.404 1.454 RESID 95 (V): HA 3.740 3.740 3.683 0.057 RESID 95 (V): C 175.715 175.715 176.925 -1.210 RESID 95 (V): CA 65.498 65.498 66.505 -1.007 RESID 95 (V): CB 31.966 31.966 30.397 1.569 RESID 95 (V): H 7.405 7.405 8.736 -1.331 RESID 96 (N): N 116.409 116.409 118.224 -1.815 RESID 96 (N): HA 4.458 4.458 4.552 -0.094 RESID 96 (N): C 175.322 175.322 176.930 -1.608 RESID 96 (N): CA 55.718 55.718 55.989 -0.271 RESID 96 (N): CB 38.216 38.216 38.364 -0.148 RESID 96 (N): H 8.356 8.356 7.780 0.576 RESID 97 (T): N 111.266 111.266 114.322 -3.056 RESID 97 (T): HA 3.993 3.993 4.175 -0.182 RESID 97 (T): C 177.418 177.418 175.678 1.740 RESID 97 (T): CA 63.604 63.604 65.540 -1.936 RESID 97 (T): CB 69.162 69.162 69.121 0.041 RESID 97 (T): H 7.575 7.575 8.470 -0.895 RESID 98 (Y): N 119.963 119.963 120.151 -0.188 RESID 98 (Y): HA 4.322 4.322 4.314 0.008 RESID 98 (Y): CA 59.198 59.198 59.429 -0.231 RESID 98 (Y): CB 39.244 39.244 39.369 -0.125 RESID 98 (Y): H 7.480 7.480 7.803 -0.323 RESID 99 (F): HA 4.560 4.560 4.482 0.078 RESID 99 (F): C 177.317 177.317 175.727 1.590 RESID 99 (F): CA 57.993 57.993 58.389 -0.396 RESID 99 (F): CB 40.642 40.642 40.376 0.266 N HA C CA CB H RESID 3 (D): -2.583 -0.213 -0.216 1.147 -2.022 0.054 RESID 4 (Q): 0.115 -0.052 -0.192 -0.214 0.321 -0.150 RESID 5 (R): -2.033 -0.165 -1.361 0.346 -0.321 -0.375 RESID 6 (Q): 1.816 -0.297 0.262 1.109 -1.125 0.293 RESID 7 (R): -0.600 0.119 -2.807 -2.248 0.932 -0.543 RESID 8 (S): 1.763 0.038 2.737 -2.308 1.351 -0.305 RESID 9 (L): 9.734 -0.239 -2.171 0.151 1.071 0.934 RESID 10 (S): 1.407 0.092 2.153 -0.974 0.698 0.371 RESID 11 (T): 0.179 0.237 1.949 0.644 -0.009 0.966 RESID 12 (S): 0.527 -0.053 1.755 -0.092 1.214 -0.382 RESID 13 (G): 4.034 ----- 5.084 0.507 ----- 0.247 RESID 14 (E): -1.128 -0.501 -0.777 1.045 -0.769 0.321 RESID 15 (S): 0.288 ----- ----- ----- ----- -0.211 RESID 16 (L): -2.640 -0.254 -4.591 -0.163 0.578 -0.185 RESID 17 (Y): -3.257 -0.454 -5.141 -0.401 -0.172 -1.163 RESID 18 (H): 1.156 0.076 ----- -0.440 -0.873 0.036 RESID 19 (V): 2.183 -0.128 -1.703 0.075 0.106 0.099 RESID 20 (L): -5.863 -0.108 -1.590 -1.413 0.394 -1.137 RESID 21 (G): 2.536 ----- 3.413 0.665 ----- 0.110 RESID 22 (L): 3.218 -0.017 1.545 0.242 2.330 0.525 RESID 23 (D): -0.353 -0.205 -1.118 -1.770 1.331 -0.517 RESID 24 (K): -3.248 -1.155 0.565 -0.830 0.995 -0.751 RESID 25 (N): -0.864 -0.321 2.079 0.154 -0.844 0.004 RESID 26 (A): -1.193 0.001 -3.195 0.361 1.400 0.142 RESID 27 (T): -0.659 0.234 -0.170 -1.009 0.401 1.009 RESID 28 (S): -1.683 -0.134 -0.506 0.410 -0.650 0.213 RESID 29 (D): -0.469 0.070 -4.296 0.160 0.456 -0.101 RESID 30 (D): 0.670 -0.257 -5.953 1.084 -0.046 0.124 RESID 31 (I): 1.132 -0.151 -3.533 0.278 0.380 0.031 RESID 32 (K): -0.811 -0.384 -6.304 2.400 0.460 0.172 RESID 33 (K): -1.647 -0.072 -6.967 0.234 0.423 0.110 RESID 34 (S): -0.428 0.074 -0.926 -0.098 0.018 -0.410 RESID 35 (Y): -3.938 -0.297 -0.629 0.514 0.377 0.878 RESID 36 (R): -1.187 -0.043 -5.514 0.999 0.595 -0.087 RESID 37 (K): -2.275 -0.015 -7.153 -0.012 0.536 -0.754 RESID 38 (L): 2.296 -0.240 -4.970 0.746 0.257 0.636 RESID 39 (A): -0.214 -0.106 -6.323 0.082 -1.335 0.745 RESID 40 (L): 0.529 0.046 -6.053 0.617 1.885 -0.666 RESID 41 (K): -3.012 0.077 -3.575 -0.152 0.685 -0.543 RESID 42 (Y): 0.413 -0.097 4.356 0.749 0.098 0.110 RESID 43 (H): -1.648 -0.525 ----- 0.706 -0.158 -0.458 RESID 44 (P): ----- -0.082 -5.434 -0.262 0.093 ----- RESID 45 (D): 6.043 -0.147 -3.139 1.890 -0.606 2.452 RESID 46 (K): -1.809 0.141 -0.075 -1.153 1.191 -0.690 RESID 47 (N): -2.327 0.113 -3.156 0.361 2.230 -0.057 RESID 48 (P): ----- -0.285 -1.490 2.204 -1.303 ----- RESID 49 (D): 0.077 -0.112 1.557 -0.675 -0.763 0.327 RESID 50 (N): -4.343 0.445 3.858 -2.023 1.228 -0.960 RESID 51 (P): ----- -0.160 -4.035 1.305 0.200 ----- RESID 52 (E): -2.632 0.115 -4.505 -1.139 -0.161 -0.705 RESID 53 (A): 1.220 -0.219 -5.796 0.172 -0.459 -0.145 RESID 54 (A): -2.318 0.019 -8.199 0.368 -0.731 -0.483 RESID 55 (D): 1.093 0.110 -5.547 -0.512 -0.617 -0.334 RESID 56 (K): 1.314 -0.088 -5.598 -0.316 -0.556 -0.044 RESID 57 (F): 0.040 -0.144 -2.884 1.737 0.491 0.370 RESID 58 (K): -0.383 0.308 -5.797 -0.145 -0.048 -0.351 RESID 59 (E): 1.381 -0.075 -7.122 0.449 0.506 -0.403 RESID 60 (I): -2.646 -0.037 -3.754 -0.783 0.563 -0.067 RESID 61 (N): 2.694 -0.133 -3.164 0.461 0.096 -0.537 RESID 62 (N): 0.994 -0.219 -1.455 0.930 0.229 0.234 RESID 63 (A): -3.180 -0.034 -5.101 0.369 0.255 -0.505 RESID 64 (H): -3.489 -0.624 ----- 1.205 0.552 -0.347 RESID 65 (A): 3.348 -0.500 -5.868 1.819 -1.490 0.241 RESID 66 (I): -2.254 -0.289 -2.330 1.333 0.769 -0.032 RESID 67 (L): -7.214 -0.229 -4.078 -0.543 1.960 -0.050 RESID 68 (T): -5.146 -0.282 5.037 0.262 0.801 -0.844 RESID 69 (D): 3.038 -0.055 1.343 0.040 -0.995 -0.482 RESID 70 (A): 2.032 -0.197 -7.111 0.904 -0.280 0.186 RESID 71 (T): -1.757 -0.059 -1.822 -0.351 -0.324 0.124 RESID 72 (K): 3.044 -0.296 -5.109 0.825 0.572 -0.603 RESID 73 (R): 2.069 -0.499 -2.819 1.828 ----- 1.457 RESID 74 (N): -4.372 -0.054 -3.613 -0.124 0.328 -0.593 RESID 75 (I): 0.541 -0.222 -2.670 1.274 1.827 -0.634 RESID 76 (Y): -0.226 -0.043 -3.820 -0.415 0.471 1.057 RESID 77 (D): 2.463 0.073 -3.311 1.074 -1.116 1.153 RESID 78 (K): -1.792 0.007 -3.159 0.126 0.760 -0.664 RESID 79 (Y): 0.530 0.047 -2.200 -2.625 ----- 0.270 RESID 80 (G): 3.199 ----- 1.571 -1.081 ----- -0.476 RESID 81 (S): -0.391 ----- -1.541 0.847 ----- 0.816 RESID 82 (L): 2.299 -0.339 -5.236 1.381 -0.618 0.877 RESID 83 (G): -1.196 ----- 1.196 0.010 ----- -1.401 RESID 84 (L): -2.670 -0.175 -4.882 0.045 ----- -0.062 RESID 85 (Y): 2.370 -0.353 ----- 0.975 0.346 0.078 RESID 86 (V): 0.451 -0.005 -2.607 1.822 0.103 0.176 RESID 87 (A): 0.030 -0.422 -6.467 -0.515 0.140 0.632 RESID 88 (E): 0.792 -0.085 -4.798 -0.059 0.094 0.051 RESID 89 (Q): -1.051 -0.358 -3.361 -0.689 -0.282 0.120 RESID 90 (F): -2.348 0.268 -0.285 -2.058 0.108 -0.289 RESID 91 (G): 4.844 ----- 2.566 0.414 ----- 0.259 RESID 92 (E): -0.402 -0.095 -2.743 -0.611 -0.141 0.015 RESID 93 (E): 1.191 0.080 -2.469 -0.524 0.152 0.601 RESID 94 (N): -3.225 0.247 -1.578 -2.693 1.177 0.089 RESID 95 (V): 1.454 0.057 -1.210 -1.007 1.569 -1.331 RESID 96 (N): -1.815 -0.094 -1.608 -0.271 -0.148 0.576 RESID 97 (T): -3.056 -0.182 1.740 -1.936 0.041 -0.895 RESID 98 (Y): -0.188 0.008 ----- -0.231 -0.125 -0.323 RESID 99 (F): ----- 0.078 1.590 -0.396 0.266 ----- DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 93 Average Difference: 0.230 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 101 Average Difference: 0.099 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 3.809 ppm Count: 92 Average Difference: 2.239 +/- 3.099 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 97 Average Difference: -0.077 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 0.857 ppm Count: 88 Average Difference: -0.225 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 93 Average Difference: 0.030 +/- 0.623 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.358 -0.067 RESID 2 (A): C 175.019 175.019 176.323 -1.304 RESID 2 (A): CA 52.571 52.571 51.490 1.081 RESID 2 (A): CB 19.119 19.119 18.376 0.743 RESID 3 (D): N 120.192 120.192 122.790 -2.598 RESID 3 (D): HA 4.485 4.485 4.541 -0.056 RESID 3 (D): C 175.549 175.549 175.684 -0.135 RESID 3 (D): CA 54.252 54.252 54.471 -0.219 RESID 3 (D): CB 41.232 41.232 41.396 -0.164 RESID 3 (D): H 8.336 8.336 8.127 0.209 RESID 4 (Q): N 121.286 121.286 122.088 -0.802 RESID 4 (Q): HA 4.202 4.202 4.630 -0.428 RESID 4 (Q): C 175.579 175.579 175.301 0.278 RESID 4 (Q): CA 56.326 56.326 55.172 1.154 RESID 4 (Q): CB 29.117 29.117 29.457 -0.340 RESID 4 (Q): H 8.404 8.404 8.502 -0.098 RESID 5 (R): N 121.138 121.138 122.328 -1.190 RESID 5 (R): HA 4.164 4.164 4.391 -0.227 RESID 5 (R): C 175.327 175.327 175.693 -0.366 RESID 5 (R): CA 56.776 56.776 56.209 0.567 RESID 5 (R): CB 30.511 30.511 31.010 -0.499 RESID 5 (R): H 8.281 8.281 8.553 -0.272 RESID 6 (Q): N 120.348 120.348 117.239 3.109 RESID 6 (Q): HA 4.189 4.189 4.646 -0.457 RESID 6 (Q): C 175.838 175.838 175.139 0.699 RESID 6 (Q): CA 56.208 56.208 54.464 1.744 RESID 6 (Q): CB 29.131 29.131 32.331 -3.200 RESID 6 (Q): H 8.253 8.253 7.355 0.898 RESID 7 (R): N 121.761 121.761 122.260 -0.499 RESID 7 (R): HA 4.241 4.241 4.120 0.121 RESID 7 (R): C 175.708 175.708 178.157 -2.449 RESID 7 (R): CA 56.336 56.336 58.680 -2.344 RESID 7 (R): CB 30.771 30.771 29.972 0.799 RESID 7 (R): H 8.211 8.211 8.774 -0.563 RESID 8 (S): N 116.450 116.450 111.730 4.720 RESID 8 (S): HA 4.384 4.384 4.331 0.053 RESID 8 (S): C 177.569 177.569 174.873 2.696 RESID 8 (S): CA 58.298 58.298 60.394 -2.096 RESID 8 (S): CB 63.786 63.786 62.710 1.076 RESID 8 (S): H 8.220 8.220 8.375 -0.155 RESID 9 (L): N 123.709 123.709 114.597 9.112 RESID 9 (L): HA 4.354 4.354 4.673 -0.319 RESID 9 (L): C 174.915 174.915 177.835 -2.920 RESID 9 (L): CA 54.976 54.976 55.908 -0.932 RESID 9 (L): CB 42.678 42.678 41.819 0.859 RESID 9 (L): H 8.091 8.091 7.222 0.869 RESID 10 (S): N 115.478 115.478 115.284 0.194 RESID 10 (S): HA 4.561 4.561 4.439 0.122 RESID 10 (S): C 177.096 177.096 175.430 1.666 RESID 10 (S): CA 58.016 58.016 58.573 -0.557 RESID 10 (S): CB 64.062 64.062 63.858 0.204 RESID 10 (S): H 8.187 8.187 7.823 0.364 RESID 11 (T): N 114.393 114.393 115.191 -0.798 RESID 11 (T): HA 4.516 4.516 4.423 0.093 RESID 11 (T): C 177.232 177.232 175.293 1.939 RESID 11 (T): CA 61.740 61.740 60.996 0.744 RESID 11 (T): CB 69.478 69.478 69.838 -0.360 RESID 11 (T): H 8.180 8.180 7.442 0.738 RESID 12 (S): N 117.125 117.125 115.901 1.224 RESID 12 (S): HA 4.391 4.391 4.249 0.142 RESID 12 (S): C 176.856 176.856 175.684 1.172 RESID 12 (S): CA 58.537 58.537 60.126 -1.589 RESID 12 (S): CB 63.915 63.915 62.839 1.076 RESID 12 (S): H 8.171 8.171 8.461 -0.290 RESID 13 (G): N 111.544 111.544 107.989 3.555 RESID 13 (G): C 178.243 178.243 173.502 4.741 RESID 13 (G): CA 45.480 45.480 44.758 0.722 RESID 13 (G): H 8.381 8.381 7.991 0.390 RESID 14 (E): N 119.223 119.223 120.657 -1.434 RESID 14 (E): HA 4.440 4.440 4.986 -0.546 RESID 14 (E): C 174.876 174.876 176.046 -1.170 RESID 14 (E): CA 56.424 56.424 55.786 0.638 RESID 14 (E): CB 30.978 30.978 31.101 -0.123 RESID 14 (E): H 8.149 8.149 8.020 0.129 RESID 15 (S): N 117.752 117.752 117.742 0.010 RESID 15 (S): H 8.437 8.437 8.708 -0.271 RESID 16 (L): N 121.072 121.072 123.580 -2.508 RESID 16 (L): HA 3.861 3.861 4.098 -0.237 RESID 16 (L): C 174.423 174.423 179.065 -4.642 RESID 16 (L): CA 57.425 57.425 57.486 -0.061 RESID 16 (L): CB 41.676 41.676 41.064 0.612 RESID 16 (L): H 8.233 8.233 8.369 -0.136 RESID 17 (Y): N 111.961 111.961 116.104 -4.143 RESID 17 (Y): HA 3.662 3.662 4.051 -0.389 RESID 17 (Y): C 173.256 173.256 177.873 -4.617 RESID 17 (Y): CA 61.866 61.866 62.538 -0.672 RESID 17 (Y): CB 37.407 37.407 37.636 -0.229 RESID 17 (Y): H 6.929 6.929 8.009 -1.080 RESID 18 (H): N 119.254 119.254 116.001 3.253 RESID 18 (H): HA 4.439 4.439 4.353 0.086 RESID 18 (H): CA 58.914 58.914 58.570 0.344 RESID 18 (H): CB 29.615 29.615 30.215 -0.600 RESID 18 (H): H 7.672 7.672 8.346 -0.674 RESID 19 (V): N 120.746 120.746 118.272 2.474 RESID 19 (V): HA 3.705 3.705 3.805 -0.100 RESID 19 (V): C 175.643 175.643 176.842 -1.199 RESID 19 (V): CA 65.533 65.533 65.085 0.448 RESID 19 (V): CB 31.465 31.465 31.549 -0.084 RESID 19 (V): H 7.883 7.883 7.468 0.415 RESID 20 (L): N 114.576 114.576 116.479 -1.903 RESID 20 (L): HA 4.361 4.361 4.342 0.019 RESID 20 (L): C 175.746 175.746 177.030 -1.284 RESID 20 (L): CA 53.281 53.281 54.737 -1.456 RESID 20 (L): CB 42.900 42.900 42.030 0.870 RESID 20 (L): H 6.626 6.626 7.194 -0.568 RESID 21 (G): N 109.239 109.239 106.767 2.472 RESID 21 (G): C 177.637 177.637 174.611 3.026 RESID 21 (G): CA 46.283 46.283 45.877 0.406 RESID 21 (G): H 7.991 7.991 7.538 0.453 RESID 22 (L): N 119.495 119.495 117.381 2.114 RESID 22 (L): HA 4.767 4.767 5.056 -0.289 RESID 22 (L): C 177.306 177.306 175.568 1.738 RESID 22 (L): CA 52.882 52.882 53.070 -0.188 RESID 22 (L): CB 45.907 45.907 43.665 2.242 RESID 22 (L): H 7.765 7.765 7.624 0.141 RESID 23 (D): N 118.518 118.518 116.037 2.481 RESID 23 (D): HA 4.589 4.589 4.865 -0.276 RESID 23 (D): C 176.597 176.597 177.584 -0.987 RESID 23 (D): CA 52.031 52.031 52.319 -0.288 RESID 23 (D): CB 43.481 43.481 42.497 0.984 RESID 23 (D): H 7.977 7.977 8.227 -0.250 RESID 24 (K): N 115.499 115.499 117.432 -1.933 RESID 24 (K): HA 2.152 2.152 3.375 -1.223 RESID 24 (K): C 176.231 176.231 177.039 -0.808 RESID 24 (K): CA 57.067 57.067 56.951 0.116 RESID 24 (K): CB 32.362 32.362 31.517 0.845 RESID 24 (K): H 7.811 7.811 8.462 -0.651 RESID 25 (N): N 115.622 115.622 115.899 -0.277 RESID 25 (N): HA 4.525 4.525 4.701 -0.176 RESID 25 (N): C 176.698 176.698 174.974 1.724 RESID 25 (N): CA 52.873 52.873 53.046 -0.173 RESID 25 (N): CB 38.074 38.074 39.798 -1.724 RESID 25 (N): H 7.817 7.817 8.239 -0.422 RESID 26 (A): N 122.970 122.970 123.831 -0.861 RESID 26 (A): HA 4.359 4.359 4.364 -0.005 RESID 26 (A): C 173.847 173.847 176.257 -2.410 RESID 26 (A): CA 52.917 52.917 52.592 0.325 RESID 26 (A): CB 20.967 20.967 20.116 0.851 RESID 26 (A): H 7.646 7.646 7.427 0.219 RESID 27 (T): N 113.252 113.252 113.821 -0.569 RESID 27 (T): HA 4.657 4.657 4.482 0.175 RESID 27 (T): C 175.986 175.986 176.078 -0.092 RESID 27 (T): CA 60.427 60.427 59.362 1.065 RESID 27 (T): CB 71.702 71.702 70.627 1.075 RESID 27 (T): H 9.089 9.089 8.163 0.926 RESID 28 (S): N 115.961 115.961 117.415 -1.454 RESID 28 (S): HA 3.930 3.930 4.035 -0.105 RESID 28 (S): C 175.440 175.440 175.881 -0.441 RESID 28 (S): CA 62.515 62.515 62.767 -0.252 RESID 28 (S): CB 62.713 62.713 62.939 -0.226 RESID 28 (S): H 9.095 9.095 8.821 0.274 RESID 29 (D): N 119.797 119.797 120.758 -0.961 RESID 29 (D): HA 4.403 4.403 4.446 -0.043 RESID 29 (D): C 173.862 173.862 178.618 -4.756 RESID 29 (D): CA 57.783 57.783 57.575 0.208 RESID 29 (D): CB 41.051 41.051 40.459 0.592 RESID 29 (D): H 8.122 8.122 8.334 -0.212 RESID 30 (D): N 120.847 120.847 120.688 0.159 RESID 30 (D): HA 4.347 4.347 4.685 -0.338 RESID 30 (D): C 172.627 172.627 178.910 -6.283 RESID 30 (D): CA 57.689 57.689 56.630 1.059 RESID 30 (D): CB 40.982 40.982 41.570 -0.588 RESID 30 (D): H 7.851 7.851 8.029 -0.178 RESID 31 (I): N 121.776 121.776 121.645 0.131 RESID 31 (I): HA 3.516 3.516 3.788 -0.272 RESID 31 (I): C 174.709 174.709 178.415 -3.706 RESID 31 (I): CA 65.486 65.486 65.046 0.440 RESID 31 (I): CB 38.241 38.241 37.957 0.284 RESID 31 (I): H 8.122 8.122 8.297 -0.175 RESID 32 (K): N 119.510 119.510 119.663 -0.153 RESID 32 (K): HA 4.077 4.077 4.520 -0.443 RESID 32 (K): C 172.959 172.959 179.036 -6.077 RESID 32 (K): CA 60.835 60.835 59.416 1.419 RESID 32 (K): CB 32.504 32.504 32.598 -0.094 RESID 32 (K): H 8.172 8.172 8.075 0.097 RESID 33 (K): N 119.042 119.042 120.361 -1.319 RESID 33 (K): HA 3.968 3.968 4.075 -0.107 RESID 33 (K): C 172.323 172.323 179.119 -6.796 RESID 33 (K): CA 60.006 60.006 59.817 0.189 RESID 33 (K): CB 32.713 32.713 32.453 0.260 RESID 33 (K): H 8.342 8.342 7.619 0.723 RESID 34 (S): N 115.060 115.060 115.585 -0.525 RESID 34 (S): HA 4.260 4.260 4.158 0.102 RESID 34 (S): C 175.503 175.503 176.214 -0.711 RESID 34 (S): CA 61.734 61.734 62.143 -0.409 RESID 34 (S): CB 63.088 63.088 62.946 0.142 RESID 34 (S): H 8.161 8.161 8.601 -0.440 RESID 35 (Y): N 119.241 119.241 125.074 -5.833 RESID 35 (Y): HA 3.874 3.874 4.158 -0.284 RESID 35 (Y): C 176.352 176.352 177.243 -0.891 RESID 35 (Y): CA 61.869 61.869 61.577 0.292 RESID 35 (Y): CB 38.790 38.790 38.326 0.464 RESID 35 (Y): H 8.499 8.499 7.632 0.867 RESID 36 (R): N 116.674 116.674 117.696 -1.022 RESID 36 (R): HA 3.453 3.453 3.539 -0.086 RESID 36 (R): C 173.135 173.135 178.659 -5.524 RESID 36 (R): CA 59.610 59.610 58.516 1.094 RESID 36 (R): CB 29.879 29.879 29.301 0.578 RESID 36 (R): H 7.967 7.967 7.873 0.094 RESID 37 (K): N 116.974 116.974 119.379 -2.405 RESID 37 (K): HA 3.970 3.970 3.994 -0.024 RESID 37 (K): C 172.489 172.489 179.683 -7.194 RESID 37 (K): CA 59.377 59.377 59.418 -0.041 RESID 37 (K): CB 32.757 32.757 32.258 0.499 RESID 37 (K): H 7.275 7.275 8.066 -0.791 RESID 38 (L): N 120.978 120.978 118.672 2.306 RESID 38 (L): HA 4.023 4.023 4.328 -0.305 RESID 38 (L): C 173.557 173.557 178.386 -4.829 RESID 38 (L): CA 57.404 57.404 56.569 0.834 RESID 38 (L): CB 42.368 42.368 42.203 0.165 RESID 38 (L): H 8.268 8.268 7.896 0.372 RESID 39 (A): N 122.700 122.700 123.098 -0.398 RESID 39 (A): HA 3.885 3.885 3.848 0.037 RESID 39 (A): C 172.721 172.721 179.058 -6.337 RESID 39 (A): CA 55.440 55.440 55.377 0.063 RESID 39 (A): CB 16.950 16.950 18.218 -1.268 RESID 39 (A): H 9.043 9.043 8.422 0.621 RESID 40 (L): N 114.462 114.462 114.092 0.370 RESID 40 (L): HA 4.032 4.032 3.948 0.084 RESID 40 (L): C 173.110 173.110 179.150 -6.040 RESID 40 (L): CA 57.309 57.309 56.653 0.656 RESID 40 (L): CB 42.034 42.034 40.110 1.924 RESID 40 (L): H 6.862 6.862 7.446 -0.584 RESID 41 (K): N 118.126 118.126 121.629 -3.503 RESID 41 (K): HA 3.842 3.842 3.770 0.072 RESID 41 (K): C 173.695 173.695 177.694 -3.999 RESID 41 (K): CA 58.742 58.742 58.996 -0.254 RESID 41 (K): CB 32.987 32.987 32.276 0.710 RESID 41 (K): H 7.135 7.135 7.697 -0.562 RESID 42 (Y): N 113.902 113.902 113.625 0.277 RESID 42 (Y): HA 4.490 4.490 4.561 -0.071 RESID 42 (Y): C 178.884 178.884 174.738 4.146 RESID 42 (Y): CA 58.013 58.013 57.652 0.361 RESID 42 (Y): CB 38.510 38.510 38.248 0.262 RESID 42 (Y): H 7.756 7.756 8.004 -0.248 RESID 43 (H): N 120.909 120.909 122.770 -1.861 RESID 43 (H): HA 3.472 3.472 4.120 -0.648 RESID 43 (H): CA 56.899 56.899 56.147 0.752 RESID 43 (H): CB 31.125 31.125 31.313 -0.188 RESID 43 (H): H 7.134 7.134 7.728 -0.594 RESID 44 (P): HA 3.998 3.998 4.111 -0.113 RESID 44 (P): C 172.774 172.774 178.225 -5.451 RESID 44 (P): CA 65.605 65.605 65.717 -0.112 RESID 44 (P): CB 31.610 31.610 31.608 0.002 RESID 45 (D): N 121.379 121.379 116.426 4.953 RESID 45 (D): HA 4.357 4.357 4.454 -0.097 RESID 45 (D): C 173.968 173.968 176.942 -2.974 RESID 45 (D): CA 56.771 56.771 55.279 1.492 RESID 45 (D): CB 40.123 40.123 40.662 -0.539 RESID 45 (D): H 10.727 10.727 8.237 2.490 RESID 46 (K): N 115.902 115.902 117.737 -1.835 RESID 46 (K): HA 4.358 4.358 4.250 0.108 RESID 46 (K): C 176.450 176.450 176.322 0.128 RESID 46 (K): CA 54.774 54.774 56.000 -1.226 RESID 46 (K): CB 33.189 33.189 32.157 1.032 RESID 46 (K): H 7.475 7.475 8.092 -0.617 RESID 47 (N): N 117.709 117.709 119.562 -1.853 RESID 47 (N): HA 5.150 5.150 5.033 0.117 RESID 47 (N): C 170.657 170.657 173.727 -3.070 RESID 47 (N): CA 51.540 51.540 50.889 0.651 RESID 47 (N): CB 41.556 41.556 39.396 2.160 RESID 47 (N): H 7.410 7.410 7.470 -0.060 RESID 48 (P): HA 4.366 4.366 4.522 -0.156 RESID 48 (P): C 174.739 174.739 176.400 -1.661 RESID 48 (P): CA 64.112 64.112 62.513 1.599 RESID 48 (P): CB 31.524 31.524 32.519 -0.995 RESID 49 (D): N 117.619 117.619 116.842 0.777 RESID 49 (D): HA 4.377 4.377 4.505 -0.128 RESID 49 (D): C 177.335 177.335 176.029 1.306 RESID 49 (D): CA 54.585 54.585 55.151 -0.566 RESID 49 (D): CB 40.254 40.254 40.905 -0.651 RESID 49 (D): H 8.679 8.679 8.301 0.378 RESID 50 (N): N 114.537 114.537 117.993 -3.456 RESID 50 (N): HA 5.200 5.200 4.778 0.422 RESID 50 (N): C 178.245 178.245 174.281 3.964 RESID 50 (N): CA 50.135 50.135 51.395 -1.260 RESID 50 (N): CB 39.576 39.576 38.533 1.043 RESID 50 (N): H 7.341 7.341 8.205 -0.864 RESID 51 (P): HA 4.364 4.364 4.599 -0.235 RESID 51 (P): C 173.714 173.714 177.566 -3.852 RESID 51 (P): CA 64.618 64.618 63.055 1.563 RESID 51 (P): CB 32.101 32.101 32.053 0.048 RESID 52 (E): N 118.597 118.597 121.212 -2.615 RESID 52 (E): HA 4.188 4.188 4.114 0.074 RESID 52 (E): C 173.216 173.216 177.725 -4.509 RESID 52 (E): CA 58.950 58.950 60.107 -1.157 RESID 52 (E): CB 29.199 29.199 29.400 -0.201 RESID 52 (E): H 8.048 8.048 8.799 -0.751 RESID 53 (A): N 122.149 122.149 121.342 0.807 RESID 53 (A): HA 3.974 3.974 4.349 -0.375 RESID 53 (A): C 173.485 173.485 179.408 -5.923 RESID 53 (A): CA 55.071 55.071 55.078 -0.007 RESID 53 (A): CB 17.777 17.777 18.137 -0.360 RESID 53 (A): H 7.606 7.606 8.254 -0.648 RESID 54 (A): N 119.475 119.475 121.309 -1.834 RESID 54 (A): HA 4.227 4.227 4.186 0.041 RESID 54 (A): C 171.125 171.125 179.178 -8.053 RESID 54 (A): CA 55.171 55.171 54.639 0.532 RESID 54 (A): CB 17.847 17.847 18.551 -0.704 RESID 54 (A): H 7.680 7.680 8.143 -0.463 RESID 55 (D): N 120.134 120.134 119.110 1.024 RESID 55 (D): HA 4.421 4.421 4.366 0.055 RESID 55 (D): C 173.088 173.088 178.659 -5.571 RESID 55 (D): CA 57.406 57.406 57.630 -0.224 RESID 55 (D): CB 40.329 40.329 40.919 -0.590 RESID 55 (D): H 7.983 7.983 8.164 -0.181 RESID 56 (K): N 120.915 120.915 119.932 0.983 RESID 56 (K): HA 3.910 3.910 3.893 0.017 RESID 56 (K): C 173.210 173.210 178.781 -5.571 RESID 56 (K): CA 58.481 58.481 58.877 -0.396 RESID 56 (K): CB 30.908 30.908 31.697 -0.789 RESID 56 (K): H 7.758 7.758 8.184 -0.426 RESID 57 (F): N 120.024 120.024 120.227 -0.203 RESID 57 (F): HA 4.005 4.005 4.123 -0.118 RESID 57 (F): C 174.430 174.430 177.275 -2.845 RESID 57 (F): CA 61.540 61.540 59.750 1.790 RESID 57 (F): CB 39.088 39.088 38.557 0.531 RESID 57 (F): H 8.861 8.861 8.592 0.269 RESID 58 (K): N 119.306 119.306 119.775 -0.469 RESID 58 (K): HA 3.953 3.953 3.636 0.317 RESID 58 (K): C 172.875 172.875 178.501 -5.626 RESID 58 (K): CA 59.861 59.861 60.034 -0.173 RESID 58 (K): CB 32.309 32.309 32.353 -0.044 RESID 58 (K): H 7.846 7.846 8.243 -0.397 RESID 59 (E): N 119.732 119.732 118.459 1.273 RESID 59 (E): HA 4.049 4.049 4.088 -0.039 RESID 59 (E): C 171.935 171.935 179.127 -7.192 RESID 59 (E): CA 59.473 59.473 59.064 0.409 RESID 59 (E): CB 29.827 29.827 29.218 0.609 RESID 59 (E): H 7.732 7.732 8.143 -0.411 RESID 60 (I): N 119.074 119.074 121.524 -2.450 RESID 60 (I): HA 3.688 3.688 3.701 -0.013 RESID 60 (I): C 174.424 174.424 178.273 -3.849 RESID 60 (I): CA 65.274 65.274 66.001 -0.727 RESID 60 (I): CB 38.447 38.447 37.865 0.582 RESID 60 (I): H 8.429 8.429 8.589 -0.160 RESID 61 (N): N 120.038 120.038 117.335 2.703 RESID 61 (N): HA 4.301 4.301 4.406 -0.105 RESID 61 (N): C 174.271 174.271 177.460 -3.189 RESID 61 (N): CA 56.556 56.556 55.966 0.590 RESID 61 (N): CB 38.283 38.283 38.275 0.008 RESID 61 (N): H 8.025 8.025 8.591 -0.566 RESID 62 (N): N 119.502 119.502 118.678 0.824 RESID 62 (N): HA 4.310 4.310 4.519 -0.209 RESID 62 (N): C 176.042 176.042 177.180 -1.138 RESID 62 (N): CA 56.548 56.548 55.701 0.847 RESID 62 (N): CB 38.721 38.721 38.543 0.178 RESID 62 (N): H 8.042 8.042 8.105 -0.063 RESID 63 (A): N 119.769 119.769 122.526 -2.757 RESID 63 (A): HA 3.686 3.686 3.812 -0.126 RESID 63 (A): C 173.564 173.564 179.463 -5.899 RESID 63 (A): CA 55.540 55.540 54.893 0.647 RESID 63 (A): CB 18.506 18.506 18.046 0.460 RESID 63 (A): H 7.944 7.944 8.304 -0.360 RESID 64 (H): N 115.292 115.292 118.784 -3.492 RESID 64 (H): HA 3.527 3.527 4.195 -0.668 RESID 64 (H): CA 60.384 60.384 59.281 1.103 RESID 64 (H): CB 29.935 29.935 29.471 0.463 RESID 64 (H): H 8.055 8.055 8.354 -0.299 RESID 65 (A): N 122.093 122.093 120.499 1.594 RESID 65 (A): HA 3.506 3.506 4.122 -0.616 RESID 65 (A): C 172.454 172.454 179.389 -6.935 RESID 65 (A): CA 54.991 54.991 53.438 1.553 RESID 65 (A): CB 18.138 18.138 19.375 -1.237 RESID 65 (A): H 7.944 7.944 7.702 0.242 RESID 66 (I): N 115.954 115.954 119.057 -3.103 RESID 66 (I): HA 3.458 3.458 3.660 -0.202 RESID 66 (I): C 175.394 175.394 178.002 -2.608 RESID 66 (I): CA 63.608 63.608 63.222 0.386 RESID 66 (I): CB 37.989 37.989 36.490 1.499 RESID 66 (I): H 7.358 7.358 7.968 -0.610 RESID 67 (L): N 111.268 111.268 116.889 -5.621 RESID 67 (L): HA 3.675 3.675 4.022 -0.347 RESID 67 (L): C 174.490 174.490 178.409 -3.919 RESID 67 (L): CA 56.567 56.567 56.192 0.375 RESID 67 (L): CB 42.054 42.054 39.743 2.311 RESID 67 (L): H 7.743 7.743 7.739 0.004 RESID 68 (T): N 103.399 103.399 109.660 -6.261 RESID 68 (T): HA 4.023 4.023 4.276 -0.253 RESID 68 (T): C 178.796 178.796 173.261 5.535 RESID 68 (T): CA 61.672 61.672 61.486 0.186 RESID 68 (T): CB 69.052 69.052 68.670 0.382 RESID 68 (T): H 7.104 7.104 7.267 -0.163 RESID 69 (D): N 125.057 125.057 121.384 3.673 RESID 69 (D): HA 4.701 4.701 4.736 -0.035 RESID 69 (D): C 177.204 177.204 176.229 0.975 RESID 69 (D): CA 52.759 52.759 52.292 0.467 RESID 69 (D): CB 42.751 42.751 43.505 -0.754 RESID 69 (D): H 7.076 7.076 7.494 -0.418 RESID 70 (A): N 128.178 128.178 128.719 -0.541 RESID 70 (A): HA 3.897 3.897 4.053 -0.156 RESID 70 (A): C 171.909 171.909 179.006 -7.097 RESID 70 (A): CA 55.826 55.826 55.148 0.678 RESID 70 (A): CB 18.474 18.474 18.564 -0.090 RESID 70 (A): H 8.761 8.761 8.719 0.042 RESID 71 (T): N 113.629 113.629 115.189 -1.560 RESID 71 (T): HA 3.981 3.981 4.119 -0.138 RESID 71 (T): C 175.038 175.038 176.817 -1.779 RESID 71 (T): CA 66.164 66.164 66.024 0.140 RESID 71 (T): CB 68.319 68.319 68.671 -0.352 RESID 71 (T): H 7.957 7.957 7.801 0.156 RESID 72 (K): N 122.501 122.501 121.166 1.335 RESID 72 (K): HA 3.810 3.810 4.051 -0.241 RESID 72 (K): C 173.814 173.814 179.067 -5.253 RESID 72 (K): CA 60.291 60.291 59.661 0.630 RESID 72 (K): CB 32.806 32.806 32.201 0.605 RESID 72 (K): H 8.309 8.309 9.212 -0.903 RESID 73 (R): N 120.595 120.595 118.742 1.853 RESID 73 (R): HA 3.603 3.603 4.165 -0.562 RESID 73 (R): C 174.477 174.477 177.992 -3.515 RESID 73 (R): CA 60.829 60.829 58.760 2.069 RESID 73 (R): H 9.258 9.258 7.656 1.602 RESID 74 (N): N 115.425 115.425 119.183 -3.758 RESID 74 (N): HA 4.431 4.431 4.449 -0.018 RESID 74 (N): C 174.296 174.296 177.757 -3.461 RESID 74 (N): CA 56.710 56.710 56.960 -0.250 RESID 74 (N): CB 38.730 38.730 38.484 0.246 RESID 74 (N): H 7.534 7.534 8.138 -0.604 RESID 75 (I): N 119.020 119.020 118.250 0.770 RESID 75 (I): HA 3.633 3.633 3.843 -0.210 RESID 75 (I): C 174.667 174.667 177.217 -2.550 RESID 75 (I): CA 65.505 65.505 64.123 1.382 RESID 75 (I): CB 38.225 38.225 36.481 1.744 RESID 75 (I): H 7.656 7.656 8.343 -0.687 RESID 76 (Y): N 121.913 121.913 122.732 -0.819 RESID 76 (Y): HA 4.015 4.015 4.030 -0.015 RESID 76 (Y): C 173.323 173.323 177.206 -3.883 RESID 76 (Y): CA 61.547 61.547 62.046 -0.499 RESID 76 (Y): CB 38.753 38.753 38.326 0.427 RESID 76 (Y): H 8.894 8.894 7.795 1.099 RESID 77 (D): N 120.151 120.151 117.501 2.650 RESID 77 (D): HA 4.337 4.337 4.312 0.025 RESID 77 (D): C 174.321 174.321 177.830 -3.509 RESID 77 (D): CA 56.919 56.919 55.879 1.040 RESID 77 (D): CB 39.985 39.985 41.151 -1.166 RESID 77 (D): H 9.151 9.151 8.325 0.826 RESID 78 (K): N 117.659 117.659 118.258 -0.599 RESID 78 (K): HA 3.927 3.927 3.954 -0.027 RESID 78 (K): C 174.237 174.237 177.139 -2.902 RESID 78 (K): CA 58.413 58.413 58.519 -0.106 RESID 78 (K): CB 33.642 33.642 33.006 0.636 RESID 78 (K): H 7.378 7.378 7.720 -0.342 RESID 79 (Y): N 115.151 115.151 113.879 1.272 RESID 79 (Y): HA 4.621 4.621 4.751 -0.130 RESID 79 (Y): C 175.424 175.424 177.630 -2.206 RESID 79 (Y): CA 56.573 56.573 58.826 -2.253 RESID 79 (Y): H 8.505 8.505 8.289 0.216 RESID 80 (G): N 110.813 110.813 107.489 3.324 RESID 80 (G): C 177.481 177.481 175.667 1.814 RESID 80 (G): CA 45.545 45.545 46.512 -0.967 RESID 80 (G): H 8.222 8.222 8.617 -0.395 RESID 81 (S): N 117.578 117.578 116.442 1.136 RESID 81 (S): C 174.532 174.532 176.606 -2.074 RESID 81 (S): CA 61.579 61.579 61.132 0.447 RESID 81 (S): H 8.883 8.883 7.986 0.897 RESID 82 (L): N 123.998 123.998 120.802 3.196 RESID 82 (L): HA 4.271 4.271 4.584 -0.313 RESID 82 (L): C 173.400 173.400 178.510 -5.110 RESID 82 (L): CA 57.932 57.932 57.443 0.489 RESID 82 (L): CB 41.387 41.387 41.739 -0.352 RESID 82 (L): H 8.920 8.920 8.145 0.775 RESID 83 (G): N 105.677 105.677 107.157 -1.480 RESID 83 (G): C 177.230 177.230 176.357 0.873 RESID 83 (G): CA 47.648 47.648 47.697 -0.049 RESID 83 (G): H 7.565 7.565 8.777 -1.212 RESID 84 (L): N 119.542 119.542 123.167 -3.625 RESID 84 (L): HA 4.059 4.059 4.232 -0.173 RESID 84 (L): C 173.036 173.036 177.944 -4.908 RESID 84 (L): CA 57.433 57.433 57.683 -0.250 RESID 84 (L): H 7.495 7.495 7.674 -0.179 RESID 85 (Y): N 121.424 121.424 118.206 3.218 RESID 85 (Y): HA 4.258 4.258 4.303 -0.045 RESID 85 (Y): CA 60.970 60.970 61.114 -0.144 RESID 85 (Y): CB 38.308 38.308 37.758 0.550 RESID 85 (Y): H 7.894 7.894 7.748 0.146 RESID 86 (V): N 120.088 120.088 119.957 0.131 RESID 86 (V): HA 3.276 3.276 3.335 -0.059 RESID 86 (V): C 174.300 174.300 177.401 -3.101 RESID 86 (V): CA 66.309 66.309 64.329 1.980 RESID 86 (V): CB 31.674 31.674 31.107 0.567 RESID 86 (V): H 8.402 8.402 8.172 0.230 RESID 87 (A): N 121.800 121.800 122.540 -0.740 RESID 87 (A): HA 3.737 3.737 4.126 -0.389 RESID 87 (A): C 172.312 172.312 179.313 -7.001 RESID 87 (A): CA 54.443 54.443 55.017 -0.574 RESID 87 (A): CB 18.401 18.401 18.378 0.022 RESID 87 (A): H 8.317 8.317 7.794 0.523 RESID 88 (E): N 118.012 118.012 117.621 0.391 RESID 88 (E): HA 3.875 3.875 3.943 -0.068 RESID 88 (E): C 174.071 174.071 179.218 -5.147 RESID 88 (E): CA 58.766 58.766 59.020 -0.254 RESID 88 (E): CB 29.549 29.549 29.720 -0.171 RESID 88 (E): H 7.777 7.777 7.921 -0.144 RESID 89 (Q): N 116.164 116.164 116.794 -0.630 RESID 89 (Q): HA 3.711 3.711 4.115 -0.404 RESID 89 (Q): C 174.572 174.572 177.751 -3.179 RESID 89 (Q): CA 57.045 57.045 57.770 -0.726 RESID 89 (Q): CB 28.664 28.664 29.332 -0.668 RESID 89 (Q): H 7.704 7.704 7.587 0.117 RESID 90 (F): N 114.734 114.734 117.444 -2.710 RESID 90 (F): HA 4.710 4.710 4.468 0.242 RESID 90 (F): C 175.715 175.715 175.961 -0.246 RESID 90 (F): CA 57.405 57.405 59.232 -1.827 RESID 90 (F): CB 40.203 40.203 40.155 0.048 RESID 90 (F): H 8.241 8.241 8.279 -0.038 RESID 91 (G): N 111.234 111.234 106.808 4.426 RESID 91 (G): C 176.788 176.788 174.250 2.538 RESID 91 (G): CA 45.170 45.170 44.751 0.419 RESID 91 (G): H 7.668 7.668 7.422 0.246 RESID 92 (E): N 123.392 123.392 124.729 -1.337 RESID 92 (E): HA 3.842 3.842 3.855 -0.013 RESID 92 (E): C 174.798 174.798 177.996 -3.198 RESID 92 (E): CA 59.258 59.258 60.239 -0.981 RESID 92 (E): CB 29.618 29.618 29.774 -0.156 RESID 92 (E): H 8.793 8.793 8.736 0.057 RESID 93 (E): N 118.621 118.621 116.452 2.169 RESID 93 (E): HA 4.185 4.185 4.135 0.050 RESID 93 (E): C 175.143 175.143 177.300 -2.157 RESID 93 (E): CA 57.885 57.885 58.383 -0.498 RESID 93 (E): CB 29.067 29.067 28.807 0.260 RESID 93 (E): H 9.356 9.356 8.754 0.602 RESID 94 (N): N 116.563 116.563 118.003 -1.440 RESID 94 (N): HA 4.911 4.911 4.812 0.099 RESID 94 (N): C 176.192 176.192 177.699 -1.507 RESID 94 (N): CA 53.311 53.311 54.572 -1.261 RESID 94 (N): CB 39.744 39.744 39.697 0.047 RESID 94 (N): H 7.881 7.881 7.727 0.154 RESID 95 (V): N 119.858 119.858 118.717 1.141 RESID 95 (V): HA 3.740 3.740 3.676 0.064 RESID 95 (V): C 175.715 175.715 176.891 -1.176 RESID 95 (V): CA 65.498 65.498 67.043 -1.544 RESID 95 (V): CB 31.966 31.966 31.440 0.526 RESID 95 (V): H 7.405 7.405 8.346 -0.941 RESID 96 (N): N 116.409 116.409 117.030 -0.621 RESID 96 (N): HA 4.458 4.458 4.582 -0.124 RESID 96 (N): C 175.322 175.322 176.726 -1.404 RESID 96 (N): CA 55.718 55.718 55.559 0.159 RESID 96 (N): CB 38.216 38.216 38.269 -0.053 RESID 96 (N): H 8.356 8.356 8.214 0.142 RESID 97 (T): N 111.266 111.266 113.616 -2.350 RESID 97 (T): HA 3.993 3.993 4.116 -0.123 RESID 97 (T): C 177.418 177.418 175.522 1.896 RESID 97 (T): CA 63.604 63.604 65.357 -1.753 RESID 97 (T): CB 69.162 69.162 69.093 0.069 RESID 97 (T): H 7.575 7.575 8.271 -0.696 RESID 98 (Y): N 119.963 119.963 121.232 -1.269 RESID 98 (Y): HA 4.322 4.322 4.365 -0.043 RESID 98 (Y): CA 59.198 59.198 59.416 -0.218 RESID 98 (Y): CB 39.244 39.244 39.561 -0.317 RESID 98 (Y): H 7.480 7.480 7.848 -0.368 RESID 99 (F): HA 4.560 4.560 4.351 0.209 RESID 99 (F): C 177.317 177.317 175.397 1.920 RESID 99 (F): CA 57.993 57.993 57.723 0.270 RESID 99 (F): CB 40.642 40.642 40.071 0.571 N HA C CA CB H RESID 3 (D): -2.598 -0.056 -0.135 -0.219 -0.164 0.209 RESID 4 (Q): -0.802 -0.428 0.278 1.154 -0.340 -0.098 RESID 5 (R): -1.190 -0.227 -0.366 0.567 -0.499 -0.272 RESID 6 (Q): 3.109 -0.457 0.699 1.744 -3.200 0.898 RESID 7 (R): -0.499 0.121 -2.449 -2.344 0.799 -0.563 RESID 8 (S): 4.720 0.053 2.696 -2.096 1.076 -0.155 RESID 9 (L): 9.112 -0.319 -2.920 -0.932 0.859 0.869 RESID 10 (S): 0.194 0.122 1.666 -0.557 0.204 0.364 RESID 11 (T): -0.798 0.093 1.939 0.744 -0.360 0.738 RESID 12 (S): 1.224 0.142 1.172 -1.589 1.076 -0.290 RESID 13 (G): 3.555 ----- 4.741 0.722 ----- 0.390 RESID 14 (E): -1.434 -0.546 -1.170 0.638 -0.123 0.129 RESID 15 (S): 0.010 ----- ----- ----- ----- -0.271 RESID 16 (L): -2.508 -0.237 -4.642 -0.061 0.612 -0.136 RESID 17 (Y): -4.143 -0.389 -4.617 -0.672 -0.229 -1.080 RESID 18 (H): 3.253 0.086 ----- 0.344 -0.600 -0.674 RESID 19 (V): 2.474 -0.100 -1.199 0.448 -0.084 0.415 RESID 20 (L): -1.903 0.019 -1.284 -1.456 0.870 -0.568 RESID 21 (G): 2.472 ----- 3.026 0.406 ----- 0.453 RESID 22 (L): 2.114 -0.289 1.738 -0.188 2.242 0.141 RESID 23 (D): 2.481 -0.276 -0.987 -0.288 0.984 -0.250 RESID 24 (K): -1.933 -1.223 -0.808 0.116 0.845 -0.651 RESID 25 (N): -0.277 -0.176 1.724 -0.173 -1.724 -0.422 RESID 26 (A): -0.861 -0.005 -2.410 0.325 0.851 0.219 RESID 27 (T): -0.569 0.175 -0.092 1.065 1.075 0.926 RESID 28 (S): -1.454 -0.105 -0.441 -0.252 -0.226 0.274 RESID 29 (D): -0.961 -0.043 -4.756 0.208 0.592 -0.212 RESID 30 (D): 0.159 -0.338 -6.283 1.059 -0.588 -0.178 RESID 31 (I): 0.131 -0.272 -3.706 0.440 0.284 -0.175 RESID 32 (K): -0.153 -0.443 -6.077 1.419 -0.094 0.097 RESID 33 (K): -1.319 -0.107 -6.796 0.189 0.260 0.723 RESID 34 (S): -0.525 0.102 -0.711 -0.409 0.142 -0.440 RESID 35 (Y): -5.833 -0.284 -0.891 0.292 0.464 0.867 RESID 36 (R): -1.022 -0.086 -5.524 1.094 0.578 0.094 RESID 37 (K): -2.405 -0.024 -7.194 -0.041 0.499 -0.791 RESID 38 (L): 2.306 -0.305 -4.829 0.834 0.165 0.372 RESID 39 (A): -0.398 0.037 -6.337 0.063 -1.268 0.621 RESID 40 (L): 0.370 0.084 -6.040 0.656 1.924 -0.584 RESID 41 (K): -3.503 0.072 -3.999 -0.254 0.710 -0.562 RESID 42 (Y): 0.277 -0.071 4.146 0.361 0.262 -0.248 RESID 43 (H): -1.861 -0.648 ----- 0.752 -0.188 -0.594 RESID 44 (P): ----- -0.113 -5.451 -0.112 0.002 ----- RESID 45 (D): 4.953 -0.097 -2.974 1.492 -0.539 2.490 RESID 46 (K): -1.835 0.108 0.128 -1.226 1.032 -0.617 RESID 47 (N): -1.853 0.117 -3.070 0.651 2.160 -0.060 RESID 48 (P): ----- -0.156 -1.661 1.599 -0.995 ----- RESID 49 (D): 0.777 -0.128 1.306 -0.566 -0.651 0.378 RESID 50 (N): -3.456 0.422 3.964 -1.260 1.043 -0.864 RESID 51 (P): ----- -0.235 -3.852 1.563 0.048 ----- RESID 52 (E): -2.615 0.074 -4.509 -1.157 -0.201 -0.751 RESID 53 (A): 0.807 -0.375 -5.923 -0.007 -0.360 -0.648 RESID 54 (A): -1.834 0.041 -8.053 0.532 -0.704 -0.463 RESID 55 (D): 1.024 0.055 -5.571 -0.224 -0.590 -0.181 RESID 56 (K): 0.983 0.017 -5.571 -0.396 -0.789 -0.426 RESID 57 (F): -0.203 -0.118 -2.845 1.790 0.531 0.269 RESID 58 (K): -0.469 0.317 -5.626 -0.173 -0.044 -0.397 RESID 59 (E): 1.273 -0.039 -7.192 0.409 0.609 -0.411 RESID 60 (I): -2.450 -0.013 -3.849 -0.727 0.582 -0.160 RESID 61 (N): 2.703 -0.105 -3.189 0.590 0.008 -0.566 RESID 62 (N): 0.824 -0.209 -1.138 0.847 0.178 -0.063 RESID 63 (A): -2.757 -0.126 -5.899 0.647 0.460 -0.360 RESID 64 (H): -3.492 -0.668 ----- 1.103 0.463 -0.299 RESID 65 (A): 1.594 -0.616 -6.935 1.553 -1.237 0.242 RESID 66 (I): -3.103 -0.202 -2.608 0.386 1.499 -0.610 RESID 67 (L): -5.621 -0.347 -3.919 0.375 2.311 0.004 RESID 68 (T): -6.261 -0.253 5.535 0.186 0.382 -0.163 RESID 69 (D): 3.673 -0.035 0.975 0.467 -0.754 -0.418 RESID 70 (A): -0.541 -0.156 -7.097 0.678 -0.090 0.042 RESID 71 (T): -1.560 -0.138 -1.779 0.140 -0.352 0.156 RESID 72 (K): 1.335 -0.241 -5.253 0.630 0.605 -0.903 RESID 73 (R): 1.853 -0.562 -3.515 2.069 ----- 1.602 RESID 74 (N): -3.758 -0.018 -3.461 -0.250 0.246 -0.604 RESID 75 (I): 0.770 -0.210 -2.550 1.382 1.744 -0.687 RESID 76 (Y): -0.819 -0.015 -3.883 -0.499 0.427 1.099 RESID 77 (D): 2.650 0.025 -3.509 1.040 -1.166 0.826 RESID 78 (K): -0.599 -0.027 -2.902 -0.106 0.636 -0.342 RESID 79 (Y): 1.272 -0.130 -2.206 -2.253 ----- 0.216 RESID 80 (G): 3.324 ----- 1.814 -0.967 ----- -0.395 RESID 81 (S): 1.136 ----- -2.074 0.447 ----- 0.897 RESID 82 (L): 3.196 -0.313 -5.110 0.489 -0.352 0.775 RESID 83 (G): -1.480 ----- 0.873 -0.049 ----- -1.212 RESID 84 (L): -3.625 -0.173 -4.908 -0.250 ----- -0.179 RESID 85 (Y): 3.218 -0.045 ----- -0.144 0.550 0.146 RESID 86 (V): 0.131 -0.059 -3.101 1.980 0.567 0.230 RESID 87 (A): -0.740 -0.389 -7.001 -0.574 0.022 0.523 RESID 88 (E): 0.391 -0.068 -5.147 -0.254 -0.171 -0.144 RESID 89 (Q): -0.630 -0.404 -3.179 -0.726 -0.668 0.117 RESID 90 (F): -2.710 0.242 -0.246 -1.827 0.048 -0.038 RESID 91 (G): 4.426 ----- 2.538 0.419 ----- 0.246 RESID 92 (E): -1.337 -0.013 -3.198 -0.981 -0.156 0.057 RESID 93 (E): 2.169 0.050 -2.157 -0.498 0.260 0.602 RESID 94 (N): -1.440 0.099 -1.507 -1.261 0.047 0.154 RESID 95 (V): 1.141 0.064 -1.176 -1.544 0.526 -0.941 RESID 96 (N): -0.621 -0.124 -1.404 0.159 -0.053 0.142 RESID 97 (T): -2.350 -0.123 1.896 -1.753 0.069 -0.696 RESID 98 (Y): -1.269 -0.043 ----- -0.218 -0.317 -0.368 RESID 99 (F): ----- 0.209 1.920 0.270 0.571 ----- DATA CS_STAT_INFO N RMS: 2.516 ppm Count: 93 Average Difference: 0.159 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 101 Average Difference: 0.110 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 3.846 ppm Count: 92 Average Difference: 2.276 +/- 3.117 ppm DATA CS_STAT_INFO CA RMS: 0.944 ppm Count: 97 Average Difference: -0.094 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 88 Average Difference: -0.180 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 93 Average Difference: 0.034 +/- 0.598 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.284 0.007 RESID 2 (A): C 175.019 175.019 176.519 -1.500 RESID 2 (A): CA 52.571 52.571 52.313 0.258 RESID 2 (A): CB 19.119 19.119 19.353 -0.234 RESID 3 (D): N 120.192 120.192 122.643 -2.451 RESID 3 (D): HA 4.485 4.485 4.579 -0.094 RESID 3 (D): C 175.549 175.549 175.608 -0.059 RESID 3 (D): CA 54.252 54.252 54.566 -0.314 RESID 3 (D): CB 41.232 41.232 41.346 -0.114 RESID 3 (D): H 8.336 8.336 8.391 -0.055 RESID 4 (Q): N 121.286 121.286 122.426 -1.140 RESID 4 (Q): HA 4.202 4.202 4.612 -0.410 RESID 4 (Q): C 175.579 175.579 175.921 -0.342 RESID 4 (Q): CA 56.326 56.326 54.166 2.160 RESID 4 (Q): CB 29.117 29.117 30.265 -1.148 RESID 4 (Q): H 8.404 8.404 8.415 -0.011 RESID 5 (R): N 121.138 121.138 118.498 2.640 RESID 5 (R): HA 4.164 4.164 4.110 0.054 RESID 5 (R): C 175.327 175.327 176.412 -1.085 RESID 5 (R): CA 56.776 56.776 56.994 -0.218 RESID 5 (R): CB 30.511 30.511 29.466 1.045 RESID 5 (R): H 8.281 8.281 8.602 -0.321 RESID 6 (Q): N 120.348 120.348 119.735 0.613 RESID 6 (Q): HA 4.189 4.189 4.286 -0.097 RESID 6 (Q): C 175.838 175.838 176.015 -0.177 RESID 6 (Q): CA 56.208 56.208 55.645 0.563 RESID 6 (Q): CB 29.131 29.131 29.419 -0.287 RESID 6 (Q): H 8.253 8.253 7.949 0.304 RESID 7 (R): N 121.761 121.761 123.216 -1.455 RESID 7 (R): HA 4.241 4.241 4.184 0.057 RESID 7 (R): C 175.708 175.708 178.003 -2.295 RESID 7 (R): CA 56.336 56.336 58.911 -2.575 RESID 7 (R): CB 30.771 30.771 30.019 0.752 RESID 7 (R): H 8.211 8.211 8.710 -0.499 RESID 8 (S): N 116.450 116.450 115.240 1.210 RESID 8 (S): HA 4.384 4.384 4.346 0.038 RESID 8 (S): C 177.569 177.569 175.308 2.261 RESID 8 (S): CA 58.298 58.298 60.431 -2.133 RESID 8 (S): CB 63.786 63.786 62.330 1.456 RESID 8 (S): H 8.220 8.220 8.675 -0.455 RESID 9 (L): N 123.709 123.709 115.673 8.036 RESID 9 (L): HA 4.354 4.354 4.621 -0.267 RESID 9 (L): C 174.915 174.915 177.833 -2.918 RESID 9 (L): CA 54.976 54.976 55.422 -0.446 RESID 9 (L): CB 42.678 42.678 41.325 1.353 RESID 9 (L): H 8.091 8.091 7.764 0.327 RESID 10 (S): N 115.478 115.478 115.797 -0.319 RESID 10 (S): HA 4.561 4.561 4.282 0.279 RESID 10 (S): C 177.096 177.096 175.539 1.557 RESID 10 (S): CA 58.016 58.016 60.467 -2.451 RESID 10 (S): CB 64.062 64.062 63.687 0.375 RESID 10 (S): H 8.187 8.187 7.950 0.237 RESID 11 (T): N 114.393 114.393 114.900 -0.507 RESID 11 (T): HA 4.516 4.516 4.439 0.077 RESID 11 (T): C 177.232 177.232 175.037 2.195 RESID 11 (T): CA 61.740 61.740 61.569 0.171 RESID 11 (T): CB 69.478 69.478 70.023 -0.545 RESID 11 (T): H 8.180 8.180 7.603 0.577 RESID 12 (S): N 117.125 117.125 120.119 -2.994 RESID 12 (S): HA 4.391 4.391 4.269 0.122 RESID 12 (S): C 176.856 176.856 175.649 1.207 RESID 12 (S): CA 58.537 58.537 58.799 -0.262 RESID 12 (S): CB 63.915 63.915 63.012 0.903 RESID 12 (S): H 8.171 8.171 8.651 -0.480 RESID 13 (G): N 111.544 111.544 109.407 2.137 RESID 13 (G): C 178.243 178.243 173.610 4.633 RESID 13 (G): CA 45.480 45.480 44.983 0.497 RESID 13 (G): H 8.381 8.381 8.348 0.033 RESID 14 (E): N 119.223 119.223 119.944 -0.721 RESID 14 (E): HA 4.440 4.440 5.690 -1.250 RESID 14 (E): C 174.876 174.876 176.044 -1.168 RESID 14 (E): CA 56.424 56.424 54.757 1.667 RESID 14 (E): CB 30.978 30.978 31.541 -0.563 RESID 14 (E): H 8.149 8.149 7.871 0.278 RESID 15 (S): N 117.752 117.752 119.779 -2.027 RESID 15 (S): H 8.437 8.437 8.857 -0.420 RESID 16 (L): N 121.072 121.072 122.652 -1.580 RESID 16 (L): HA 3.861 3.861 4.091 -0.230 RESID 16 (L): C 174.423 174.423 178.891 -4.468 RESID 16 (L): CA 57.425 57.425 57.816 -0.391 RESID 16 (L): CB 41.676 41.676 41.280 0.396 RESID 16 (L): H 8.233 8.233 8.456 -0.223 RESID 17 (Y): N 111.961 111.961 115.968 -4.007 RESID 17 (Y): HA 3.662 3.662 4.076 -0.414 RESID 17 (Y): C 173.256 173.256 178.052 -4.796 RESID 17 (Y): CA 61.866 61.866 62.447 -0.581 RESID 17 (Y): CB 37.407 37.407 37.553 -0.146 RESID 17 (Y): H 6.929 6.929 7.958 -1.029 RESID 18 (H): N 119.254 119.254 116.116 3.138 RESID 18 (H): HA 4.439 4.439 4.379 0.060 RESID 18 (H): CA 58.914 58.914 58.326 0.588 RESID 18 (H): CB 29.615 29.615 30.064 -0.449 RESID 18 (H): H 7.672 7.672 8.286 -0.614 RESID 19 (V): N 120.746 120.746 117.982 2.764 RESID 19 (V): HA 3.705 3.705 3.837 -0.132 RESID 19 (V): C 175.643 175.643 176.754 -1.111 RESID 19 (V): CA 65.533 65.533 65.629 -0.096 RESID 19 (V): CB 31.465 31.465 31.324 0.141 RESID 19 (V): H 7.883 7.883 7.513 0.370 RESID 20 (L): N 114.576 114.576 118.214 -3.638 RESID 20 (L): HA 4.361 4.361 4.299 0.062 RESID 20 (L): C 175.746 175.746 177.424 -1.678 RESID 20 (L): CA 53.281 53.281 55.455 -2.174 RESID 20 (L): CB 42.900 42.900 42.533 0.367 RESID 20 (L): H 6.626 6.626 7.225 -0.599 RESID 21 (G): N 109.239 109.239 106.908 2.331 RESID 21 (G): C 177.637 177.637 174.687 2.950 RESID 21 (G): CA 46.283 46.283 45.636 0.647 RESID 21 (G): H 7.991 7.991 8.017 -0.026 RESID 22 (L): N 119.495 119.495 115.745 3.750 RESID 22 (L): HA 4.767 4.767 4.872 -0.105 RESID 22 (L): C 177.306 177.306 175.694 1.612 RESID 22 (L): CA 52.882 52.882 52.901 -0.019 RESID 22 (L): CB 45.907 45.907 43.493 2.414 RESID 22 (L): H 7.765 7.765 7.438 0.327 RESID 23 (D): N 118.518 118.518 118.600 -0.082 RESID 23 (D): HA 4.589 4.589 4.765 -0.176 RESID 23 (D): C 176.597 176.597 177.871 -1.274 RESID 23 (D): CA 52.031 52.031 53.233 -1.202 RESID 23 (D): CB 43.481 43.481 42.885 0.596 RESID 23 (D): H 7.977 7.977 8.493 -0.516 RESID 24 (K): N 115.499 115.499 118.377 -2.878 RESID 24 (K): HA 2.152 2.152 3.219 -1.067 RESID 24 (K): C 176.231 176.231 176.458 -0.227 RESID 24 (K): CA 57.067 57.067 57.925 -0.858 RESID 24 (K): CB 32.362 32.362 31.865 0.497 RESID 24 (K): H 7.811 7.811 8.626 -0.815 RESID 25 (N): N 115.622 115.622 115.193 0.429 RESID 25 (N): HA 4.525 4.525 4.665 -0.140 RESID 25 (N): C 176.698 176.698 175.666 1.032 RESID 25 (N): CA 52.873 52.873 52.226 0.647 RESID 25 (N): CB 38.074 38.074 38.501 -0.427 RESID 25 (N): H 7.817 7.817 7.626 0.191 RESID 26 (A): N 122.970 122.970 124.027 -1.057 RESID 26 (A): HA 4.359 4.359 4.325 0.034 RESID 26 (A): C 173.847 173.847 176.811 -2.964 RESID 26 (A): CA 52.917 52.917 53.208 -0.291 RESID 26 (A): CB 20.967 20.967 19.673 1.294 RESID 26 (A): H 7.646 7.646 7.434 0.212 RESID 27 (T): N 113.252 113.252 113.817 -0.565 RESID 27 (T): HA 4.657 4.657 4.459 0.198 RESID 27 (T): C 175.986 175.986 176.099 -0.113 RESID 27 (T): CA 60.427 60.427 60.543 -0.116 RESID 27 (T): CB 71.702 71.702 70.967 0.735 RESID 27 (T): H 9.089 9.089 8.115 0.974 RESID 28 (S): N 115.961 115.961 117.829 -1.868 RESID 28 (S): HA 3.930 3.930 4.000 -0.070 RESID 28 (S): C 175.440 175.440 176.093 -0.653 RESID 28 (S): CA 62.515 62.515 63.110 -0.595 RESID 28 (S): CB 62.713 62.713 63.046 -0.333 RESID 28 (S): H 9.095 9.095 8.770 0.325 RESID 29 (D): N 119.797 119.797 120.629 -0.832 RESID 29 (D): HA 4.403 4.403 4.407 -0.004 RESID 29 (D): C 173.862 173.862 177.986 -4.124 RESID 29 (D): CA 57.783 57.783 57.321 0.463 RESID 29 (D): CB 41.051 41.051 41.029 0.022 RESID 29 (D): H 8.122 8.122 8.318 -0.196 RESID 30 (D): N 120.847 120.847 119.138 1.709 RESID 30 (D): HA 4.347 4.347 4.616 -0.269 RESID 30 (D): C 172.627 172.627 178.872 -6.245 RESID 30 (D): CA 57.689 57.689 56.790 0.899 RESID 30 (D): CB 40.982 40.982 41.101 -0.119 RESID 30 (D): H 7.851 7.851 7.709 0.142 RESID 31 (I): N 121.776 121.776 120.762 1.014 RESID 31 (I): HA 3.516 3.516 3.662 -0.146 RESID 31 (I): C 174.709 174.709 178.133 -3.424 RESID 31 (I): CA 65.486 65.486 65.416 0.070 RESID 31 (I): CB 38.241 38.241 37.990 0.251 RESID 31 (I): H 8.122 8.122 8.261 -0.139 RESID 32 (K): N 119.510 119.510 119.971 -0.461 RESID 32 (K): HA 4.077 4.077 4.494 -0.417 RESID 32 (K): C 172.959 172.959 179.283 -6.324 RESID 32 (K): CA 60.835 60.835 59.466 1.369 RESID 32 (K): CB 32.504 32.504 32.616 -0.112 RESID 32 (K): H 8.172 8.172 7.958 0.214 RESID 33 (K): N 119.042 119.042 120.279 -1.237 RESID 33 (K): HA 3.968 3.968 4.060 -0.092 RESID 33 (K): C 172.323 172.323 179.018 -6.695 RESID 33 (K): CA 60.006 60.006 59.716 0.290 RESID 33 (K): CB 32.713 32.713 32.279 0.434 RESID 33 (K): H 8.342 8.342 7.809 0.533 RESID 34 (S): N 115.060 115.060 115.088 -0.028 RESID 34 (S): HA 4.260 4.260 4.210 0.050 RESID 34 (S): C 175.503 175.503 176.232 -0.729 RESID 34 (S): CA 61.734 61.734 61.410 0.324 RESID 34 (S): CB 63.088 63.088 62.860 0.228 RESID 34 (S): H 8.161 8.161 8.335 -0.174 RESID 35 (Y): N 119.241 119.241 123.203 -3.962 RESID 35 (Y): HA 3.874 3.874 4.176 -0.302 RESID 35 (Y): C 176.352 176.352 177.379 -1.027 RESID 35 (Y): CA 61.869 61.869 61.752 0.117 RESID 35 (Y): CB 38.790 38.790 38.326 0.464 RESID 35 (Y): H 8.499 8.499 7.813 0.686 RESID 36 (R): N 116.674 116.674 117.930 -1.256 RESID 36 (R): HA 3.453 3.453 3.543 -0.090 RESID 36 (R): C 173.135 173.135 178.610 -5.475 RESID 36 (R): CA 59.610 59.610 58.606 1.004 RESID 36 (R): CB 29.879 29.879 29.376 0.503 RESID 36 (R): H 7.967 7.967 7.847 0.120 RESID 37 (K): N 116.974 116.974 119.210 -2.236 RESID 37 (K): HA 3.970 3.970 3.979 -0.009 RESID 37 (K): C 172.489 172.489 179.615 -7.126 RESID 37 (K): CA 59.377 59.377 59.410 -0.033 RESID 37 (K): CB 32.757 32.757 32.203 0.554 RESID 37 (K): H 7.275 7.275 8.108 -0.833 RESID 38 (L): N 120.978 120.978 118.665 2.313 RESID 38 (L): HA 4.023 4.023 4.254 -0.231 RESID 38 (L): C 173.557 173.557 178.253 -4.696 RESID 38 (L): CA 57.404 57.404 56.578 0.826 RESID 38 (L): CB 42.368 42.368 42.094 0.274 RESID 38 (L): H 8.268 8.268 7.539 0.729 RESID 39 (A): N 122.700 122.700 122.961 -0.261 RESID 39 (A): HA 3.885 3.885 3.387 0.498 RESID 39 (A): C 172.721 172.721 178.712 -5.991 RESID 39 (A): CA 55.440 55.440 55.075 0.365 RESID 39 (A): CB 16.950 16.950 18.106 -1.156 RESID 39 (A): H 9.043 9.043 8.217 0.826 RESID 40 (L): N 114.462 114.462 113.888 0.574 RESID 40 (L): HA 4.032 4.032 4.023 0.009 RESID 40 (L): C 173.110 173.110 179.142 -6.032 RESID 40 (L): CA 57.309 57.309 56.622 0.687 RESID 40 (L): CB 42.034 42.034 40.139 1.895 RESID 40 (L): H 6.862 6.862 7.481 -0.619 RESID 41 (K): N 118.126 118.126 121.185 -3.059 RESID 41 (K): HA 3.842 3.842 3.870 -0.028 RESID 41 (K): C 173.695 173.695 177.628 -3.933 RESID 41 (K): CA 58.742 58.742 58.966 -0.224 RESID 41 (K): CB 32.987 32.987 32.413 0.574 RESID 41 (K): H 7.135 7.135 7.607 -0.472 RESID 42 (Y): N 113.902 113.902 114.640 -0.738 RESID 42 (Y): HA 4.490 4.490 4.628 -0.138 RESID 42 (Y): C 178.884 178.884 174.504 4.380 RESID 42 (Y): CA 58.013 58.013 57.342 0.671 RESID 42 (Y): CB 38.510 38.510 37.491 1.019 RESID 42 (Y): H 7.756 7.756 7.965 -0.209 RESID 43 (H): N 120.909 120.909 122.704 -1.795 RESID 43 (H): HA 3.472 3.472 4.432 -0.960 RESID 43 (H): CA 56.899 56.899 56.209 0.690 RESID 43 (H): CB 31.125 31.125 31.160 -0.035 RESID 43 (H): H 7.134 7.134 7.607 -0.473 RESID 44 (P): HA 3.998 3.998 4.140 -0.142 RESID 44 (P): C 172.774 172.774 178.516 -5.742 RESID 44 (P): CA 65.605 65.605 66.210 -0.605 RESID 44 (P): CB 31.610 31.610 31.783 -0.173 RESID 45 (D): N 121.379 121.379 114.662 6.717 RESID 45 (D): HA 4.357 4.357 4.506 -0.149 RESID 45 (D): C 173.968 173.968 177.202 -3.234 RESID 45 (D): CA 56.771 56.771 54.810 1.961 RESID 45 (D): CB 40.123 40.123 40.706 -0.583 RESID 45 (D): H 10.727 10.727 8.568 2.159 RESID 46 (K): N 115.902 115.902 117.768 -1.866 RESID 46 (K): HA 4.358 4.358 4.187 0.171 RESID 46 (K): C 176.450 176.450 176.741 -0.291 RESID 46 (K): CA 54.774 54.774 56.890 -2.116 RESID 46 (K): CB 33.189 33.189 32.625 0.564 RESID 46 (K): H 7.475 7.475 8.147 -0.672 RESID 47 (N): N 117.709 117.709 118.451 -0.742 RESID 47 (N): HA 5.150 5.150 5.161 -0.011 RESID 47 (N): C 170.657 170.657 173.119 -2.462 RESID 47 (N): CA 51.540 51.540 51.117 0.423 RESID 47 (N): CB 41.556 41.556 38.954 2.602 RESID 47 (N): H 7.410 7.410 7.509 -0.099 RESID 48 (P): HA 4.366 4.366 4.493 -0.127 RESID 48 (P): C 174.739 174.739 176.224 -1.485 RESID 48 (P): CA 64.112 64.112 62.775 1.337 RESID 48 (P): CB 31.524 31.524 32.539 -1.015 RESID 49 (D): N 117.619 117.619 117.203 0.416 RESID 49 (D): HA 4.377 4.377 4.496 -0.119 RESID 49 (D): C 177.335 177.335 175.962 1.373 RESID 49 (D): CA 54.585 54.585 54.906 -0.321 RESID 49 (D): CB 40.254 40.254 41.112 -0.858 RESID 49 (D): H 8.679 8.679 8.454 0.225 RESID 50 (N): N 114.537 114.537 118.393 -3.856 RESID 50 (N): HA 5.200 5.200 4.649 0.551 RESID 50 (N): C 178.245 178.245 175.164 3.081 RESID 50 (N): CA 50.135 50.135 52.426 -2.291 RESID 50 (N): CB 39.576 39.576 38.111 1.465 RESID 50 (N): H 7.341 7.341 8.003 -0.662 RESID 51 (P): HA 4.364 4.364 4.466 -0.102 RESID 51 (P): C 173.714 173.714 177.926 -4.212 RESID 51 (P): CA 64.618 64.618 63.638 0.980 RESID 51 (P): CB 32.101 32.101 32.031 0.070 RESID 52 (E): N 118.597 118.597 120.896 -2.299 RESID 52 (E): HA 4.188 4.188 4.100 0.088 RESID 52 (E): C 173.216 173.216 177.821 -4.605 RESID 52 (E): CA 58.950 58.950 60.047 -1.097 RESID 52 (E): CB 29.199 29.199 29.345 -0.146 RESID 52 (E): H 8.048 8.048 8.822 -0.774 RESID 53 (A): N 122.149 122.149 121.272 0.877 RESID 53 (A): HA 3.974 3.974 4.203 -0.229 RESID 53 (A): C 173.485 173.485 179.254 -5.769 RESID 53 (A): CA 55.071 55.071 54.950 0.121 RESID 53 (A): CB 17.777 17.777 18.354 -0.577 RESID 53 (A): H 7.606 7.606 7.787 -0.181 RESID 54 (A): N 119.475 119.475 121.657 -2.182 RESID 54 (A): HA 4.227 4.227 4.071 0.156 RESID 54 (A): C 171.125 171.125 179.159 -8.034 RESID 54 (A): CA 55.171 55.171 54.892 0.279 RESID 54 (A): CB 17.847 17.847 18.451 -0.604 RESID 54 (A): H 7.680 7.680 8.194 -0.514 RESID 55 (D): N 120.134 120.134 119.001 1.133 RESID 55 (D): HA 4.421 4.421 4.331 0.090 RESID 55 (D): C 173.088 173.088 178.657 -5.569 RESID 55 (D): CA 57.406 57.406 57.744 -0.338 RESID 55 (D): CB 40.329 40.329 40.950 -0.621 RESID 55 (D): H 7.983 7.983 8.184 -0.201 RESID 56 (K): N 120.915 120.915 119.771 1.144 RESID 56 (K): HA 3.910 3.910 3.881 0.029 RESID 56 (K): C 173.210 173.210 178.834 -5.624 RESID 56 (K): CA 58.481 58.481 58.742 -0.262 RESID 56 (K): CB 30.908 30.908 31.589 -0.681 RESID 56 (K): H 7.758 7.758 7.997 -0.239 RESID 57 (F): N 120.024 120.024 119.947 0.077 RESID 57 (F): HA 4.005 4.005 4.119 -0.114 RESID 57 (F): C 174.430 174.430 177.402 -2.972 RESID 57 (F): CA 61.540 61.540 59.355 2.185 RESID 57 (F): CB 39.088 39.088 38.457 0.631 RESID 57 (F): H 8.861 8.861 8.628 0.233 RESID 58 (K): N 119.306 119.306 119.901 -0.595 RESID 58 (K): HA 3.953 3.953 3.822 0.131 RESID 58 (K): C 172.875 172.875 178.552 -5.677 RESID 58 (K): CA 59.861 59.861 60.158 -0.298 RESID 58 (K): CB 32.309 32.309 32.419 -0.110 RESID 58 (K): H 7.846 7.846 8.361 -0.515 RESID 59 (E): N 119.732 119.732 118.868 0.864 RESID 59 (E): HA 4.049 4.049 4.137 -0.088 RESID 59 (E): C 171.935 171.935 179.113 -7.178 RESID 59 (E): CA 59.473 59.473 59.101 0.372 RESID 59 (E): CB 29.827 29.827 29.230 0.597 RESID 59 (E): H 7.732 7.732 8.211 -0.479 RESID 60 (I): N 119.074 119.074 121.490 -2.416 RESID 60 (I): HA 3.688 3.688 3.692 -0.004 RESID 60 (I): C 174.424 174.424 178.281 -3.857 RESID 60 (I): CA 65.274 65.274 66.100 -0.826 RESID 60 (I): CB 38.447 38.447 37.804 0.643 RESID 60 (I): H 8.429 8.429 8.504 -0.075 RESID 61 (N): N 120.038 120.038 117.926 2.112 RESID 61 (N): HA 4.301 4.301 4.448 -0.147 RESID 61 (N): C 174.271 174.271 177.655 -3.384 RESID 61 (N): CA 56.556 56.556 56.302 0.254 RESID 61 (N): CB 38.283 38.283 38.369 -0.086 RESID 61 (N): H 8.025 8.025 8.703 -0.678 RESID 62 (N): N 119.502 119.502 118.863 0.639 RESID 62 (N): HA 4.310 4.310 4.496 -0.186 RESID 62 (N): C 176.042 176.042 177.347 -1.305 RESID 62 (N): CA 56.548 56.548 55.916 0.631 RESID 62 (N): CB 38.721 38.721 38.431 0.290 RESID 62 (N): H 8.042 8.042 8.176 -0.134 RESID 63 (A): N 119.769 119.769 122.164 -2.395 RESID 63 (A): HA 3.686 3.686 3.846 -0.160 RESID 63 (A): C 173.564 173.564 179.542 -5.978 RESID 63 (A): CA 55.540 55.540 54.938 0.602 RESID 63 (A): CB 18.506 18.506 18.052 0.454 RESID 63 (A): H 7.944 7.944 8.311 -0.367 RESID 64 (H): N 115.292 115.292 118.660 -3.368 RESID 64 (H): HA 3.527 3.527 4.233 -0.706 RESID 64 (H): CA 60.384 60.384 59.276 1.107 RESID 64 (H): CB 29.935 29.935 29.573 0.362 RESID 64 (H): H 8.055 8.055 8.220 -0.165 RESID 65 (A): N 122.093 122.093 120.780 1.313 RESID 65 (A): HA 3.506 3.506 4.100 -0.594 RESID 65 (A): C 172.454 172.454 179.197 -6.743 RESID 65 (A): CA 54.991 54.991 53.783 1.208 RESID 65 (A): CB 18.138 18.138 19.540 -1.402 RESID 65 (A): H 7.944 7.944 7.727 0.217 RESID 66 (I): N 115.954 115.954 118.774 -2.820 RESID 66 (I): HA 3.458 3.458 3.666 -0.208 RESID 66 (I): C 175.394 175.394 178.367 -2.973 RESID 66 (I): CA 63.608 63.608 63.467 0.141 RESID 66 (I): CB 37.989 37.989 36.408 1.581 RESID 66 (I): H 7.358 7.358 8.302 -0.944 RESID 67 (L): N 111.268 111.268 117.255 -5.987 RESID 67 (L): HA 3.675 3.675 3.970 -0.295 RESID 67 (L): C 174.490 174.490 178.452 -3.962 RESID 67 (L): CA 56.567 56.567 56.819 -0.252 RESID 67 (L): CB 42.054 42.054 40.204 1.850 RESID 67 (L): H 7.743 7.743 7.644 0.099 RESID 68 (T): N 103.399 103.399 108.347 -4.948 RESID 68 (T): HA 4.023 4.023 4.128 -0.105 RESID 68 (T): C 178.796 178.796 173.665 5.131 RESID 68 (T): CA 61.672 61.672 62.220 -0.548 RESID 68 (T): CB 69.052 69.052 68.274 0.778 RESID 68 (T): H 7.104 7.104 7.657 -0.553 RESID 69 (D): N 125.057 125.057 122.299 2.758 RESID 69 (D): HA 4.701 4.701 4.584 0.117 RESID 69 (D): C 177.204 177.204 176.344 0.860 RESID 69 (D): CA 52.759 52.759 53.367 -0.608 RESID 69 (D): CB 42.751 42.751 42.956 -0.205 RESID 69 (D): H 7.076 7.076 7.387 -0.311 RESID 70 (A): N 128.178 128.178 129.207 -1.029 RESID 70 (A): HA 3.897 3.897 4.070 -0.173 RESID 70 (A): C 171.909 171.909 178.974 -7.065 RESID 70 (A): CA 55.826 55.826 54.989 0.837 RESID 70 (A): CB 18.474 18.474 18.804 -0.330 RESID 70 (A): H 8.761 8.761 8.769 -0.008 RESID 71 (T): N 113.629 113.629 114.993 -1.364 RESID 71 (T): HA 3.981 3.981 4.124 -0.143 RESID 71 (T): C 175.038 175.038 176.509 -1.471 RESID 71 (T): CA 66.164 66.164 66.858 -0.694 RESID 71 (T): CB 68.319 68.319 68.786 -0.467 RESID 71 (T): H 7.957 7.957 8.301 -0.344 RESID 72 (K): N 122.501 122.501 120.608 1.893 RESID 72 (K): HA 3.810 3.810 4.104 -0.294 RESID 72 (K): C 173.814 173.814 178.694 -4.880 RESID 72 (K): CA 60.291 60.291 59.558 0.733 RESID 72 (K): CB 32.806 32.806 32.283 0.523 RESID 72 (K): H 8.309 8.309 8.802 -0.493 RESID 73 (R): N 120.595 120.595 118.265 2.330 RESID 73 (R): HA 3.603 3.603 4.166 -0.563 RESID 73 (R): C 174.477 174.477 177.767 -3.290 RESID 73 (R): CA 60.829 60.829 58.294 2.535 RESID 73 (R): H 9.258 9.258 7.677 1.581 RESID 74 (N): N 115.425 115.425 119.425 -4.000 RESID 74 (N): HA 4.431 4.431 4.509 -0.078 RESID 74 (N): C 174.296 174.296 177.985 -3.689 RESID 74 (N): CA 56.710 56.710 56.646 0.064 RESID 74 (N): CB 38.730 38.730 38.423 0.306 RESID 74 (N): H 7.534 7.534 7.800 -0.266 RESID 75 (I): N 119.020 119.020 118.560 0.460 RESID 75 (I): HA 3.633 3.633 3.876 -0.243 RESID 75 (I): C 174.667 174.667 177.319 -2.652 RESID 75 (I): CA 65.505 65.505 64.248 1.257 RESID 75 (I): CB 38.225 38.225 36.528 1.697 RESID 75 (I): H 7.656 7.656 8.412 -0.756 RESID 76 (Y): N 121.913 121.913 121.864 0.049 RESID 76 (Y): HA 4.015 4.015 4.063 -0.048 RESID 76 (Y): C 173.323 173.323 176.933 -3.610 RESID 76 (Y): CA 61.547 61.547 61.960 -0.413 RESID 76 (Y): CB 38.753 38.753 38.250 0.503 RESID 76 (Y): H 8.894 8.894 8.014 0.880 RESID 77 (D): N 120.151 120.151 116.931 3.220 RESID 77 (D): HA 4.337 4.337 4.398 -0.061 RESID 77 (D): C 174.321 174.321 177.608 -3.287 RESID 77 (D): CA 56.919 56.919 55.509 1.410 RESID 77 (D): CB 39.985 39.985 41.274 -1.289 RESID 77 (D): H 9.151 9.151 7.851 1.300 RESID 78 (K): N 117.659 117.659 119.299 -1.640 RESID 78 (K): HA 3.927 3.927 3.923 0.004 RESID 78 (K): C 174.237 174.237 177.369 -3.132 RESID 78 (K): CA 58.413 58.413 58.431 -0.018 RESID 78 (K): CB 33.642 33.642 32.772 0.870 RESID 78 (K): H 7.378 7.378 7.760 -0.382 RESID 79 (Y): N 115.151 115.151 114.317 0.834 RESID 79 (Y): HA 4.621 4.621 4.614 0.007 RESID 79 (Y): C 175.424 175.424 177.577 -2.153 RESID 79 (Y): CA 56.573 56.573 59.060 -2.487 RESID 79 (Y): H 8.505 8.505 8.191 0.314 RESID 80 (G): N 110.813 110.813 107.729 3.084 RESID 80 (G): C 177.481 177.481 176.327 1.154 RESID 80 (G): CA 45.545 45.545 46.697 -1.152 RESID 80 (G): H 8.222 8.222 8.537 -0.315 RESID 81 (S): N 117.578 117.578 118.129 -0.551 RESID 81 (S): C 174.532 174.532 176.477 -1.945 RESID 81 (S): CA 61.579 61.579 61.143 0.436 RESID 81 (S): H 8.883 8.883 8.100 0.783 RESID 82 (L): N 123.998 123.998 120.908 3.090 RESID 82 (L): HA 4.271 4.271 4.645 -0.374 RESID 82 (L): C 173.400 173.400 178.670 -5.270 RESID 82 (L): CA 57.932 57.932 57.045 0.887 RESID 82 (L): CB 41.387 41.387 41.714 -0.327 RESID 82 (L): H 8.920 8.920 8.097 0.823 RESID 83 (G): N 105.677 105.677 107.463 -1.786 RESID 83 (G): C 177.230 177.230 176.200 1.030 RESID 83 (G): CA 47.648 47.648 47.652 -0.004 RESID 83 (G): H 7.565 7.565 8.670 -1.105 RESID 84 (L): N 119.542 119.542 122.708 -3.166 RESID 84 (L): HA 4.059 4.059 4.189 -0.130 RESID 84 (L): C 173.036 173.036 178.038 -5.002 RESID 84 (L): CA 57.433 57.433 57.562 -0.129 RESID 84 (L): H 7.495 7.495 7.603 -0.108 RESID 85 (Y): N 121.424 121.424 119.113 2.311 RESID 85 (Y): HA 4.258 4.258 4.673 -0.415 RESID 85 (Y): CA 60.970 60.970 60.376 0.594 RESID 85 (Y): CB 38.308 38.308 38.061 0.247 RESID 85 (Y): H 7.894 7.894 7.903 -0.009 RESID 86 (V): N 120.088 120.088 119.687 0.401 RESID 86 (V): HA 3.276 3.276 3.370 -0.094 RESID 86 (V): C 174.300 174.300 177.302 -3.002 RESID 86 (V): CA 66.309 66.309 64.060 2.249 RESID 86 (V): CB 31.674 31.674 31.181 0.493 RESID 86 (V): H 8.402 8.402 8.158 0.244 RESID 87 (A): N 121.800 121.800 122.549 -0.749 RESID 87 (A): HA 3.737 3.737 3.984 -0.247 RESID 87 (A): C 172.312 172.312 179.424 -7.112 RESID 87 (A): CA 54.443 54.443 55.088 -0.645 RESID 87 (A): CB 18.401 18.401 18.355 0.046 RESID 87 (A): H 8.317 8.317 7.931 0.386 RESID 88 (E): N 118.012 118.012 117.557 0.455 RESID 88 (E): HA 3.875 3.875 3.986 -0.111 RESID 88 (E): C 174.071 174.071 178.767 -4.696 RESID 88 (E): CA 58.766 58.766 58.843 -0.077 RESID 88 (E): CB 29.549 29.549 29.642 -0.093 RESID 88 (E): H 7.777 7.777 7.611 0.166 RESID 89 (Q): N 116.164 116.164 116.347 -0.183 RESID 89 (Q): HA 3.711 3.711 4.139 -0.428 RESID 89 (Q): C 174.572 174.572 177.524 -2.952 RESID 89 (Q): CA 57.045 57.045 57.434 -0.389 RESID 89 (Q): CB 28.664 28.664 29.223 -0.559 RESID 89 (Q): H 7.704 7.704 7.606 0.098 RESID 90 (F): N 114.734 114.734 117.571 -2.837 RESID 90 (F): HA 4.710 4.710 4.473 0.237 RESID 90 (F): C 175.715 175.715 175.700 0.015 RESID 90 (F): CA 57.405 57.405 59.188 -1.783 RESID 90 (F): CB 40.203 40.203 40.053 0.150 RESID 90 (F): H 8.241 8.241 8.472 -0.231 RESID 91 (G): N 111.234 111.234 106.984 4.250 RESID 91 (G): C 176.788 176.788 174.927 1.861 RESID 91 (G): CA 45.170 45.170 44.612 0.558 RESID 91 (G): H 7.668 7.668 7.219 0.449 RESID 92 (E): N 123.392 123.392 125.255 -1.863 RESID 92 (E): HA 3.842 3.842 3.873 -0.031 RESID 92 (E): C 174.798 174.798 178.098 -3.300 RESID 92 (E): CA 59.258 59.258 59.820 -0.562 RESID 92 (E): CB 29.618 29.618 29.434 0.184 RESID 92 (E): H 8.793 8.793 8.821 -0.028 RESID 93 (E): N 118.621 118.621 116.809 1.812 RESID 93 (E): HA 4.185 4.185 4.056 0.129 RESID 93 (E): C 175.143 175.143 176.945 -1.802 RESID 93 (E): CA 57.885 57.885 58.514 -0.630 RESID 93 (E): CB 29.067 29.067 28.910 0.157 RESID 93 (E): H 9.356 9.356 8.587 0.769 RESID 94 (N): N 116.563 116.563 118.074 -1.511 RESID 94 (N): HA 4.911 4.911 4.778 0.133 RESID 94 (N): C 176.192 176.192 177.915 -1.723 RESID 94 (N): CA 53.311 53.311 54.358 -1.047 RESID 94 (N): CB 39.744 39.744 39.175 0.569 RESID 94 (N): H 7.881 7.881 7.809 0.072 RESID 95 (V): N 119.858 119.858 118.897 0.961 RESID 95 (V): HA 3.740 3.740 3.613 0.127 RESID 95 (V): C 175.715 175.715 177.115 -1.400 RESID 95 (V): CA 65.498 65.498 66.659 -1.161 RESID 95 (V): CB 31.966 31.966 31.008 0.958 RESID 95 (V): H 7.405 7.405 8.621 -1.216 RESID 96 (N): N 116.409 116.409 117.754 -1.345 RESID 96 (N): HA 4.458 4.458 4.534 -0.076 RESID 96 (N): C 175.322 175.322 177.002 -1.680 RESID 96 (N): CA 55.718 55.718 55.581 0.136 RESID 96 (N): CB 38.216 38.216 38.360 -0.144 RESID 96 (N): H 8.356 8.356 8.127 0.229 RESID 97 (T): N 111.266 111.266 113.784 -2.518 RESID 97 (T): HA 3.993 3.993 4.121 -0.128 RESID 97 (T): C 177.418 177.418 175.447 1.971 RESID 97 (T): CA 63.604 63.604 65.225 -1.621 RESID 97 (T): CB 69.162 69.162 69.140 0.022 RESID 97 (T): H 7.575 7.575 8.291 -0.716 RESID 98 (Y): N 119.963 119.963 121.302 -1.339 RESID 98 (Y): HA 4.322 4.322 4.366 -0.044 RESID 98 (Y): CA 59.198 59.198 59.524 -0.326 RESID 98 (Y): CB 39.244 39.244 39.493 -0.249 RESID 98 (Y): H 7.480 7.480 7.856 -0.376 RESID 99 (F): HA 4.560 4.560 4.322 0.238 RESID 99 (F): C 177.317 177.317 175.704 1.613 RESID 99 (F): CA 57.993 57.993 58.843 -0.850 RESID 99 (F): CB 40.642 40.642 39.685 0.957 N HA C CA CB H RESID 3 (D): -2.451 -0.094 -0.059 -0.314 -0.114 -0.055 RESID 4 (Q): -1.140 -0.410 -0.342 2.160 -1.148 -0.011 RESID 5 (R): 2.640 0.054 -1.085 -0.218 1.045 -0.321 RESID 6 (Q): 0.613 -0.097 -0.177 0.563 -0.287 0.304 RESID 7 (R): -1.455 0.057 -2.295 -2.575 0.752 -0.499 RESID 8 (S): 1.210 0.038 2.261 -2.133 1.456 -0.455 RESID 9 (L): 8.036 -0.267 -2.918 -0.446 1.353 0.327 RESID 10 (S): -0.319 0.279 1.557 -2.451 0.375 0.237 RESID 11 (T): -0.507 0.077 2.195 0.171 -0.545 0.577 RESID 12 (S): -2.994 0.122 1.207 -0.262 0.903 -0.480 RESID 13 (G): 2.137 ----- 4.633 0.497 ----- 0.033 RESID 14 (E): -0.721 -1.250 -1.168 1.667 -0.563 0.278 RESID 15 (S): -2.027 ----- ----- ----- ----- -0.420 RESID 16 (L): -1.580 -0.230 -4.468 -0.391 0.396 -0.223 RESID 17 (Y): -4.007 -0.414 -4.796 -0.581 -0.146 -1.029 RESID 18 (H): 3.138 0.060 ----- 0.588 -0.449 -0.614 RESID 19 (V): 2.764 -0.132 -1.111 -0.096 0.141 0.370 RESID 20 (L): -3.638 0.062 -1.678 -2.174 0.367 -0.599 RESID 21 (G): 2.331 ----- 2.950 0.647 ----- -0.026 RESID 22 (L): 3.750 -0.105 1.612 -0.019 2.414 0.327 RESID 23 (D): -0.082 -0.176 -1.274 -1.202 0.596 -0.516 RESID 24 (K): -2.878 -1.067 -0.227 -0.858 0.497 -0.815 RESID 25 (N): 0.429 -0.140 1.032 0.647 -0.427 0.191 RESID 26 (A): -1.057 0.034 -2.964 -0.291 1.294 0.212 RESID 27 (T): -0.565 0.198 -0.113 -0.116 0.735 0.974 RESID 28 (S): -1.868 -0.070 -0.653 -0.595 -0.333 0.325 RESID 29 (D): -0.832 -0.004 -4.124 0.463 0.022 -0.196 RESID 30 (D): 1.709 -0.269 -6.245 0.899 -0.119 0.142 RESID 31 (I): 1.014 -0.146 -3.424 0.070 0.251 -0.139 RESID 32 (K): -0.461 -0.417 -6.324 1.369 -0.112 0.214 RESID 33 (K): -1.237 -0.092 -6.695 0.290 0.434 0.533 RESID 34 (S): -0.028 0.050 -0.729 0.324 0.228 -0.174 RESID 35 (Y): -3.962 -0.302 -1.027 0.117 0.464 0.686 RESID 36 (R): -1.256 -0.090 -5.475 1.004 0.503 0.120 RESID 37 (K): -2.236 -0.009 -7.126 -0.033 0.554 -0.833 RESID 38 (L): 2.313 -0.231 -4.696 0.826 0.274 0.729 RESID 39 (A): -0.261 0.498 -5.991 0.365 -1.156 0.826 RESID 40 (L): 0.574 0.009 -6.032 0.687 1.895 -0.619 RESID 41 (K): -3.059 -0.028 -3.933 -0.224 0.574 -0.472 RESID 42 (Y): -0.738 -0.138 4.380 0.671 1.019 -0.209 RESID 43 (H): -1.795 -0.960 ----- 0.690 -0.035 -0.473 RESID 44 (P): ----- -0.142 -5.742 -0.605 -0.173 ----- RESID 45 (D): 6.717 -0.149 -3.234 1.961 -0.583 2.159 RESID 46 (K): -1.866 0.171 -0.291 -2.116 0.564 -0.672 RESID 47 (N): -0.742 -0.011 -2.462 0.423 2.602 -0.099 RESID 48 (P): ----- -0.127 -1.485 1.337 -1.015 ----- RESID 49 (D): 0.416 -0.119 1.373 -0.321 -0.858 0.225 RESID 50 (N): -3.856 0.551 3.081 -2.291 1.465 -0.662 RESID 51 (P): ----- -0.102 -4.212 0.980 0.070 ----- RESID 52 (E): -2.299 0.088 -4.605 -1.097 -0.146 -0.774 RESID 53 (A): 0.877 -0.229 -5.769 0.121 -0.577 -0.181 RESID 54 (A): -2.182 0.156 -8.034 0.279 -0.604 -0.514 RESID 55 (D): 1.133 0.090 -5.569 -0.338 -0.621 -0.201 RESID 56 (K): 1.144 0.029 -5.624 -0.262 -0.681 -0.239 RESID 57 (F): 0.077 -0.114 -2.972 2.185 0.631 0.233 RESID 58 (K): -0.595 0.131 -5.677 -0.298 -0.110 -0.515 RESID 59 (E): 0.864 -0.088 -7.178 0.372 0.597 -0.479 RESID 60 (I): -2.416 -0.004 -3.857 -0.826 0.643 -0.075 RESID 61 (N): 2.112 -0.147 -3.384 0.254 -0.086 -0.678 RESID 62 (N): 0.639 -0.186 -1.305 0.631 0.290 -0.134 RESID 63 (A): -2.395 -0.160 -5.978 0.602 0.454 -0.367 RESID 64 (H): -3.368 -0.706 ----- 1.107 0.362 -0.165 RESID 65 (A): 1.313 -0.594 -6.743 1.208 -1.402 0.217 RESID 66 (I): -2.820 -0.208 -2.973 0.141 1.581 -0.944 RESID 67 (L): -5.987 -0.295 -3.962 -0.252 1.850 0.099 RESID 68 (T): -4.948 -0.105 5.131 -0.548 0.778 -0.553 RESID 69 (D): 2.758 0.117 0.860 -0.608 -0.205 -0.311 RESID 70 (A): -1.029 -0.173 -7.065 0.837 -0.330 -0.008 RESID 71 (T): -1.364 -0.143 -1.471 -0.694 -0.467 -0.344 RESID 72 (K): 1.893 -0.294 -4.880 0.733 0.523 -0.493 RESID 73 (R): 2.330 -0.563 -3.290 2.535 ----- 1.581 RESID 74 (N): -4.000 -0.078 -3.689 0.064 0.306 -0.266 RESID 75 (I): 0.460 -0.243 -2.652 1.257 1.697 -0.756 RESID 76 (Y): 0.049 -0.048 -3.610 -0.413 0.503 0.880 RESID 77 (D): 3.220 -0.061 -3.287 1.410 -1.289 1.300 RESID 78 (K): -1.640 0.004 -3.132 -0.018 0.870 -0.382 RESID 79 (Y): 0.834 0.007 -2.153 -2.487 ----- 0.314 RESID 80 (G): 3.084 ----- 1.154 -1.152 ----- -0.315 RESID 81 (S): -0.551 ----- -1.945 0.436 ----- 0.783 RESID 82 (L): 3.090 -0.374 -5.270 0.887 -0.327 0.823 RESID 83 (G): -1.786 ----- 1.030 -0.004 ----- -1.105 RESID 84 (L): -3.166 -0.130 -5.002 -0.129 ----- -0.108 RESID 85 (Y): 2.311 -0.415 ----- 0.594 0.247 -0.009 RESID 86 (V): 0.401 -0.094 -3.002 2.249 0.493 0.244 RESID 87 (A): -0.749 -0.247 -7.112 -0.645 0.046 0.386 RESID 88 (E): 0.455 -0.111 -4.696 -0.077 -0.093 0.166 RESID 89 (Q): -0.183 -0.428 -2.952 -0.389 -0.559 0.098 RESID 90 (F): -2.837 0.237 0.015 -1.783 0.150 -0.231 RESID 91 (G): 4.250 ----- 1.861 0.558 ----- 0.449 RESID 92 (E): -1.863 -0.031 -3.300 -0.562 0.184 -0.028 RESID 93 (E): 1.812 0.129 -1.802 -0.630 0.157 0.769 RESID 94 (N): -1.511 0.133 -1.723 -1.047 0.569 0.072 RESID 95 (V): 0.961 0.127 -1.400 -1.161 0.958 -1.216 RESID 96 (N): -1.345 -0.076 -1.680 0.136 -0.144 0.229 RESID 97 (T): -2.518 -0.128 1.971 -1.621 0.022 -0.716 RESID 98 (Y): -1.339 -0.044 ----- -0.326 -0.249 -0.376 RESID 99 (F): ----- 0.238 1.613 -0.850 0.957 ----- DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 93 Average Difference: 0.287 +/- 2.410 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 101 Average Difference: 0.099 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.804 ppm Count: 92 Average Difference: 2.336 +/- 3.018 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 97 Average Difference: 0.003 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 0.812 ppm Count: 88 Average Difference: -0.249 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 93 Average Difference: 0.050 +/- 0.576 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.381 -0.090 RESID 2 (A): C 175.019 175.019 176.916 -1.897 RESID 2 (A): CA 52.571 52.571 51.939 0.632 RESID 2 (A): CB 19.119 19.119 19.307 -0.188 RESID 3 (D): N 120.192 120.192 125.448 -5.256 RESID 3 (D): HA 4.485 4.485 4.535 -0.050 RESID 3 (D): C 175.549 175.549 175.996 -0.447 RESID 3 (D): CA 54.252 54.252 53.617 0.635 RESID 3 (D): CB 41.232 41.232 42.603 -1.371 RESID 3 (D): H 8.336 8.336 8.430 -0.094 RESID 4 (Q): N 121.286 121.286 120.730 0.556 RESID 4 (Q): HA 4.202 4.202 4.416 -0.214 RESID 4 (Q): C 175.579 175.579 175.409 0.170 RESID 4 (Q): CA 56.326 56.326 55.779 0.547 RESID 4 (Q): CB 29.117 29.117 28.839 0.278 RESID 4 (Q): H 8.404 8.404 8.466 -0.062 RESID 5 (R): N 121.138 121.138 121.990 -0.852 RESID 5 (R): HA 4.164 4.164 4.621 -0.457 RESID 5 (R): C 175.327 175.327 176.565 -1.238 RESID 5 (R): CA 56.776 56.776 54.755 2.022 RESID 5 (R): CB 30.511 30.511 31.101 -0.590 RESID 5 (R): H 8.281 8.281 8.510 -0.229 RESID 6 (Q): N 120.348 120.348 121.295 -0.947 RESID 6 (Q): HA 4.189 4.189 4.233 -0.044 RESID 6 (Q): C 175.838 175.838 177.480 -1.642 RESID 6 (Q): CA 56.208 56.208 56.400 -0.192 RESID 6 (Q): CB 29.131 29.131 29.744 -0.613 RESID 6 (Q): H 8.253 8.253 8.020 0.233 RESID 7 (R): N 121.761 121.761 124.058 -2.297 RESID 7 (R): HA 4.241 4.241 3.959 0.282 RESID 7 (R): C 175.708 175.708 178.269 -2.561 RESID 7 (R): CA 56.336 56.336 59.774 -3.438 RESID 7 (R): CB 30.771 30.771 29.631 1.140 RESID 7 (R): H 8.211 8.211 8.866 -0.655 RESID 8 (S): N 116.450 116.450 113.115 3.335 RESID 8 (S): HA 4.384 4.384 4.147 0.237 RESID 8 (S): C 177.569 177.569 175.474 2.095 RESID 8 (S): CA 58.298 58.298 60.542 -2.244 RESID 8 (S): CB 63.786 63.786 63.008 0.777 RESID 8 (S): H 8.220 8.220 8.383 -0.163 RESID 9 (L): N 123.709 123.709 116.030 7.679 RESID 9 (L): HA 4.354 4.354 4.512 -0.158 RESID 9 (L): C 174.915 174.915 177.862 -2.947 RESID 9 (L): CA 54.976 54.976 56.064 -1.088 RESID 9 (L): CB 42.678 42.678 42.292 0.386 RESID 9 (L): H 8.091 8.091 7.404 0.687 RESID 10 (S): N 115.478 115.478 114.229 1.249 RESID 10 (S): HA 4.561 4.561 4.426 0.135 RESID 10 (S): C 177.096 177.096 175.142 1.954 RESID 10 (S): CA 58.016 58.016 60.339 -2.323 RESID 10 (S): CB 64.062 64.062 64.130 -0.068 RESID 10 (S): H 8.187 8.187 7.809 0.378 RESID 11 (T): N 114.393 114.393 112.698 1.695 RESID 11 (T): HA 4.516 4.516 4.639 -0.123 RESID 11 (T): C 177.232 177.232 174.470 2.762 RESID 11 (T): CA 61.740 61.740 59.821 1.919 RESID 11 (T): CB 69.478 69.478 71.262 -1.784 RESID 11 (T): H 8.180 8.180 7.617 0.563 RESID 12 (S): N 117.125 117.125 117.363 -0.238 RESID 12 (S): HA 4.391 4.391 4.520 -0.129 RESID 12 (S): C 176.856 176.856 175.232 1.624 RESID 12 (S): CA 58.537 58.537 58.916 -0.379 RESID 12 (S): CB 63.915 63.915 63.214 0.701 RESID 12 (S): H 8.171 8.171 8.632 -0.461 RESID 13 (G): N 111.544 111.544 106.788 4.756 RESID 13 (G): C 178.243 178.243 173.075 5.168 RESID 13 (G): CA 45.480 45.480 45.181 0.299 RESID 13 (G): H 8.381 8.381 8.444 -0.063 RESID 14 (E): N 119.223 119.223 121.047 -1.824 RESID 14 (E): HA 4.440 4.440 4.795 -0.355 RESID 14 (E): C 174.876 174.876 174.986 -0.110 RESID 14 (E): CA 56.424 56.424 55.238 1.186 RESID 14 (E): CB 30.978 30.978 31.982 -1.004 RESID 14 (E): H 8.149 8.149 7.726 0.423 RESID 15 (S): N 117.752 117.752 117.043 0.709 RESID 15 (S): H 8.437 8.437 9.238 -0.801 RESID 16 (L): N 121.072 121.072 122.712 -1.640 RESID 16 (L): HA 3.861 3.861 4.080 -0.219 RESID 16 (L): C 174.423 174.423 179.065 -4.642 RESID 16 (L): CA 57.425 57.425 57.793 -0.368 RESID 16 (L): CB 41.676 41.676 41.131 0.545 RESID 16 (L): H 8.233 8.233 8.349 -0.116 RESID 17 (Y): N 111.961 111.961 116.072 -4.111 RESID 17 (Y): HA 3.662 3.662 4.076 -0.414 RESID 17 (Y): C 173.256 173.256 177.931 -4.675 RESID 17 (Y): CA 61.866 61.866 62.474 -0.608 RESID 17 (Y): CB 37.407 37.407 37.660 -0.253 RESID 17 (Y): H 6.929 6.929 7.949 -1.020 RESID 18 (H): N 119.254 119.254 116.129 3.125 RESID 18 (H): HA 4.439 4.439 4.355 0.084 RESID 18 (H): CA 58.914 58.914 59.037 -0.123 RESID 18 (H): CB 29.615 29.615 30.054 -0.439 RESID 18 (H): H 7.672 7.672 8.347 -0.675 RESID 19 (V): N 120.746 120.746 117.653 3.093 RESID 19 (V): HA 3.705 3.705 3.875 -0.170 RESID 19 (V): C 175.643 175.643 177.201 -1.558 RESID 19 (V): CA 65.533 65.533 65.102 0.431 RESID 19 (V): CB 31.465 31.465 32.086 -0.621 RESID 19 (V): H 7.883 7.883 7.384 0.499 RESID 20 (L): N 114.576 114.576 117.340 -2.764 RESID 20 (L): HA 4.361 4.361 4.321 0.040 RESID 20 (L): C 175.746 175.746 176.984 -1.238 RESID 20 (L): CA 53.281 53.281 55.047 -1.766 RESID 20 (L): CB 42.900 42.900 42.466 0.434 RESID 20 (L): H 6.626 6.626 7.408 -0.782 RESID 21 (G): N 109.239 109.239 106.739 2.500 RESID 21 (G): C 177.637 177.637 174.578 3.059 RESID 21 (G): CA 46.283 46.283 45.775 0.508 RESID 21 (G): H 7.991 7.991 7.566 0.425 RESID 22 (L): N 119.495 119.495 117.192 2.303 RESID 22 (L): HA 4.767 4.767 5.058 -0.291 RESID 22 (L): C 177.306 177.306 175.439 1.867 RESID 22 (L): CA 52.882 52.882 53.030 -0.148 RESID 22 (L): CB 45.907 45.907 43.742 2.165 RESID 22 (L): H 7.765 7.765 7.604 0.161 RESID 23 (D): N 118.518 118.518 117.029 1.489 RESID 23 (D): HA 4.589 4.589 4.934 -0.345 RESID 23 (D): C 176.597 176.597 177.384 -0.787 RESID 23 (D): CA 52.031 52.031 52.323 -0.292 RESID 23 (D): CB 43.481 43.481 42.125 1.356 RESID 23 (D): H 7.977 7.977 8.175 -0.198 RESID 24 (K): N 115.499 115.499 116.126 -0.627 RESID 24 (K): HA 2.152 2.152 2.933 -0.781 RESID 24 (K): C 176.231 176.231 175.994 0.237 RESID 24 (K): CA 57.067 57.067 57.031 0.036 RESID 24 (K): CB 32.362 32.362 31.239 1.123 RESID 24 (K): H 7.811 7.811 8.484 -0.673 RESID 25 (N): N 115.622 115.622 115.683 -0.061 RESID 25 (N): HA 4.525 4.525 4.764 -0.239 RESID 25 (N): C 176.698 176.698 175.007 1.691 RESID 25 (N): CA 52.873 52.873 52.749 0.124 RESID 25 (N): CB 38.074 38.074 39.669 -1.595 RESID 25 (N): H 7.817 7.817 7.502 0.315 RESID 26 (A): N 122.970 122.970 124.570 -1.600 RESID 26 (A): HA 4.359 4.359 4.324 0.035 RESID 26 (A): C 173.847 173.847 176.967 -3.120 RESID 26 (A): CA 52.917 52.917 52.809 0.108 RESID 26 (A): CB 20.967 20.967 19.733 1.234 RESID 26 (A): H 7.646 7.646 7.568 0.078 RESID 27 (T): N 113.252 113.252 114.519 -1.267 RESID 27 (T): HA 4.657 4.657 4.600 0.057 RESID 27 (T): C 175.986 175.986 175.951 0.035 RESID 27 (T): CA 60.427 60.427 60.813 -0.386 RESID 27 (T): CB 71.702 71.702 72.007 -0.305 RESID 27 (T): H 9.089 9.089 8.489 0.600 RESID 28 (S): N 115.961 115.961 118.095 -2.134 RESID 28 (S): HA 3.930 3.930 4.017 -0.087 RESID 28 (S): C 175.440 175.440 175.898 -0.458 RESID 28 (S): CA 62.515 62.515 62.839 -0.324 RESID 28 (S): CB 62.713 62.713 63.277 -0.564 RESID 28 (S): H 9.095 9.095 8.842 0.253 RESID 29 (D): N 119.797 119.797 119.492 0.305 RESID 29 (D): HA 4.403 4.403 4.364 0.039 RESID 29 (D): C 173.862 173.862 178.047 -4.185 RESID 29 (D): CA 57.783 57.783 57.423 0.360 RESID 29 (D): CB 41.051 41.051 40.759 0.292 RESID 29 (D): H 8.122 8.122 8.422 -0.300 RESID 30 (D): N 120.847 120.847 119.513 1.334 RESID 30 (D): HA 4.347 4.347 4.482 -0.135 RESID 30 (D): C 172.627 172.627 178.916 -6.289 RESID 30 (D): CA 57.689 57.689 57.456 0.233 RESID 30 (D): CB 40.982 40.982 41.029 -0.047 RESID 30 (D): H 7.851 7.851 7.767 0.084 RESID 31 (I): N 121.776 121.776 121.096 0.680 RESID 31 (I): HA 3.516 3.516 3.697 -0.181 RESID 31 (I): C 174.709 174.709 178.198 -3.489 RESID 31 (I): CA 65.486 65.486 65.437 0.049 RESID 31 (I): CB 38.241 38.241 37.873 0.368 RESID 31 (I): H 8.122 8.122 8.274 -0.152 RESID 32 (K): N 119.510 119.510 120.290 -0.780 RESID 32 (K): HA 4.077 4.077 4.417 -0.340 RESID 32 (K): C 172.959 172.959 179.386 -6.427 RESID 32 (K): CA 60.835 60.835 58.786 2.049 RESID 32 (K): CB 32.504 32.504 32.111 0.393 RESID 32 (K): H 8.172 8.172 8.321 -0.149 RESID 33 (K): N 119.042 119.042 120.311 -1.269 RESID 33 (K): HA 3.968 3.968 4.078 -0.110 RESID 33 (K): C 172.323 172.323 179.296 -6.973 RESID 33 (K): CA 60.006 60.006 59.668 0.338 RESID 33 (K): CB 32.713 32.713 32.255 0.458 RESID 33 (K): H 8.342 8.342 7.916 0.426 RESID 34 (S): N 115.060 115.060 115.639 -0.579 RESID 34 (S): HA 4.260 4.260 4.212 0.048 RESID 34 (S): C 175.503 175.503 176.166 -0.663 RESID 34 (S): CA 61.734 61.734 62.250 -0.516 RESID 34 (S): CB 63.088 63.088 63.084 0.005 RESID 34 (S): H 8.161 8.161 8.360 -0.199 RESID 35 (Y): N 119.241 119.241 123.066 -3.825 RESID 35 (Y): HA 3.874 3.874 4.141 -0.267 RESID 35 (Y): C 176.352 176.352 177.026 -0.674 RESID 35 (Y): CA 61.869 61.869 61.651 0.218 RESID 35 (Y): CB 38.790 38.790 38.501 0.289 RESID 35 (Y): H 8.499 8.499 7.902 0.597 RESID 36 (R): N 116.674 116.674 117.961 -1.287 RESID 36 (R): HA 3.453 3.453 3.575 -0.122 RESID 36 (R): C 173.135 173.135 178.660 -5.525 RESID 36 (R): CA 59.610 59.610 58.612 0.998 RESID 36 (R): CB 29.879 29.879 29.348 0.531 RESID 36 (R): H 7.967 7.967 8.022 -0.055 RESID 37 (K): N 116.974 116.974 119.158 -2.184 RESID 37 (K): HA 3.970 3.970 3.990 -0.020 RESID 37 (K): C 172.489 172.489 179.650 -7.161 RESID 37 (K): CA 59.377 59.377 59.382 -0.005 RESID 37 (K): CB 32.757 32.757 32.233 0.524 RESID 37 (K): H 7.275 7.275 8.078 -0.803 RESID 38 (L): N 120.978 120.978 118.663 2.315 RESID 38 (L): HA 4.023 4.023 4.306 -0.283 RESID 38 (L): C 173.557 173.557 178.371 -4.814 RESID 38 (L): CA 57.404 57.404 56.442 0.962 RESID 38 (L): CB 42.368 42.368 42.143 0.225 RESID 38 (L): H 8.268 8.268 7.612 0.656 RESID 39 (A): N 122.700 122.700 122.999 -0.299 RESID 39 (A): HA 3.885 3.885 3.831 0.054 RESID 39 (A): C 172.721 172.721 178.889 -6.168 RESID 39 (A): CA 55.440 55.440 55.295 0.145 RESID 39 (A): CB 16.950 16.950 18.179 -1.229 RESID 39 (A): H 9.043 9.043 8.339 0.704 RESID 40 (L): N 114.462 114.462 113.438 1.024 RESID 40 (L): HA 4.032 4.032 3.989 0.043 RESID 40 (L): C 173.110 173.110 179.171 -6.061 RESID 40 (L): CA 57.309 57.309 56.434 0.875 RESID 40 (L): CB 42.034 42.034 40.169 1.865 RESID 40 (L): H 6.862 6.862 7.351 -0.489 RESID 41 (K): N 118.126 118.126 121.656 -3.530 RESID 41 (K): HA 3.842 3.842 3.812 0.030 RESID 41 (K): C 173.695 173.695 177.747 -4.052 RESID 41 (K): CA 58.742 58.742 59.173 -0.431 RESID 41 (K): CB 32.987 32.987 32.625 0.362 RESID 41 (K): H 7.135 7.135 7.728 -0.593 RESID 42 (Y): N 113.902 113.902 113.574 0.328 RESID 42 (Y): HA 4.490 4.490 4.632 -0.142 RESID 42 (Y): C 178.884 178.884 174.436 4.448 RESID 42 (Y): CA 58.013 58.013 56.592 1.421 RESID 42 (Y): CB 38.510 38.510 38.096 0.413 RESID 42 (Y): H 7.756 7.756 7.921 -0.165 RESID 43 (H): N 120.909 120.909 122.069 -1.160 RESID 43 (H): HA 3.472 3.472 4.105 -0.633 RESID 43 (H): CA 56.899 56.899 56.193 0.706 RESID 43 (H): CB 31.125 31.125 31.150 -0.025 RESID 43 (H): H 7.134 7.134 7.380 -0.246 RESID 44 (P): HA 3.998 3.998 4.099 -0.101 RESID 44 (P): C 172.774 172.774 178.197 -5.423 RESID 44 (P): CA 65.605 65.605 65.965 -0.360 RESID 44 (P): CB 31.610 31.610 31.581 0.029 RESID 45 (D): N 121.379 121.379 114.620 6.759 RESID 45 (D): HA 4.357 4.357 4.493 -0.136 RESID 45 (D): C 173.968 173.968 177.024 -3.056 RESID 45 (D): CA 56.771 56.771 54.596 2.175 RESID 45 (D): CB 40.123 40.123 40.526 -0.403 RESID 45 (D): H 10.727 10.727 8.460 2.267 RESID 46 (K): N 115.902 115.902 117.782 -1.880 RESID 46 (K): HA 4.358 4.358 4.219 0.139 RESID 46 (K): C 176.450 176.450 176.505 -0.055 RESID 46 (K): CA 54.774 54.774 55.745 -0.971 RESID 46 (K): CB 33.189 33.189 31.977 1.212 RESID 46 (K): H 7.475 7.475 8.132 -0.657 RESID 47 (N): N 117.709 117.709 120.204 -2.495 RESID 47 (N): HA 5.150 5.150 5.073 0.077 RESID 47 (N): C 170.657 170.657 173.713 -3.056 RESID 47 (N): CA 51.540 51.540 50.959 0.581 RESID 47 (N): CB 41.556 41.556 39.270 2.286 RESID 47 (N): H 7.410 7.410 7.496 -0.086 RESID 48 (P): HA 4.366 4.366 4.496 -0.130 RESID 48 (P): C 174.739 174.739 176.324 -1.585 RESID 48 (P): CA 64.112 64.112 62.624 1.488 RESID 48 (P): CB 31.524 31.524 32.543 -1.019 RESID 49 (D): N 117.619 117.619 116.982 0.637 RESID 49 (D): HA 4.377 4.377 4.521 -0.144 RESID 49 (D): C 177.335 177.335 176.148 1.187 RESID 49 (D): CA 54.585 54.585 55.008 -0.423 RESID 49 (D): CB 40.254 40.254 40.906 -0.652 RESID 49 (D): H 8.679 8.679 8.313 0.366 RESID 50 (N): N 114.537 114.537 118.250 -3.713 RESID 50 (N): HA 5.200 5.200 4.706 0.494 RESID 50 (N): C 178.245 178.245 174.209 4.036 RESID 50 (N): CA 50.135 50.135 52.004 -1.869 RESID 50 (N): CB 39.576 39.576 38.380 1.196 RESID 50 (N): H 7.341 7.341 8.175 -0.834 RESID 51 (P): HA 4.364 4.364 4.652 -0.288 RESID 51 (P): C 173.714 173.714 177.406 -3.692 RESID 51 (P): CA 64.618 64.618 63.043 1.575 RESID 51 (P): CB 32.101 32.101 32.274 -0.173 RESID 52 (E): N 118.597 118.597 121.487 -2.890 RESID 52 (E): HA 4.188 4.188 4.067 0.120 RESID 52 (E): C 173.216 173.216 178.171 -4.955 RESID 52 (E): CA 58.950 58.950 60.250 -1.300 RESID 52 (E): CB 29.199 29.199 29.521 -0.322 RESID 52 (E): H 8.048 8.048 8.668 -0.620 RESID 53 (A): N 122.149 122.149 121.248 0.901 RESID 53 (A): HA 3.974 3.974 4.286 -0.312 RESID 53 (A): C 173.485 173.485 179.376 -5.891 RESID 53 (A): CA 55.071 55.071 54.801 0.270 RESID 53 (A): CB 17.777 17.777 18.093 -0.316 RESID 53 (A): H 7.606 7.606 8.478 -0.872 RESID 54 (A): N 119.475 119.475 120.891 -1.416 RESID 54 (A): HA 4.227 4.227 4.141 0.086 RESID 54 (A): C 171.125 171.125 179.381 -8.256 RESID 54 (A): CA 55.171 55.171 55.018 0.153 RESID 54 (A): CB 17.847 17.847 18.377 -0.530 RESID 54 (A): H 7.680 7.680 8.123 -0.443 RESID 55 (D): N 120.134 120.134 119.411 0.723 RESID 55 (D): HA 4.421 4.421 4.359 0.062 RESID 55 (D): C 173.088 173.088 178.884 -5.796 RESID 55 (D): CA 57.406 57.406 57.494 -0.088 RESID 55 (D): CB 40.329 40.329 40.503 -0.174 RESID 55 (D): H 7.983 7.983 8.321 -0.338 RESID 56 (K): N 120.915 120.915 120.089 0.826 RESID 56 (K): HA 3.910 3.910 3.938 -0.028 RESID 56 (K): C 173.210 173.210 178.727 -5.517 RESID 56 (K): CA 58.481 58.481 58.746 -0.265 RESID 56 (K): CB 30.908 30.908 31.697 -0.789 RESID 56 (K): H 7.758 7.758 7.977 -0.219 RESID 57 (F): N 120.024 120.024 120.412 -0.388 RESID 57 (F): HA 4.005 4.005 4.119 -0.114 RESID 57 (F): C 174.430 174.430 177.274 -2.844 RESID 57 (F): CA 61.540 61.540 59.602 1.938 RESID 57 (F): CB 39.088 39.088 38.541 0.547 RESID 57 (F): H 8.861 8.861 8.464 0.397 RESID 58 (K): N 119.306 119.306 119.894 -0.588 RESID 58 (K): HA 3.953 3.953 3.614 0.339 RESID 58 (K): C 172.875 172.875 178.528 -5.653 RESID 58 (K): CA 59.861 59.861 60.174 -0.313 RESID 58 (K): CB 32.309 32.309 32.371 -0.062 RESID 58 (K): H 7.846 7.846 8.385 -0.539 RESID 59 (E): N 119.732 119.732 117.877 1.855 RESID 59 (E): HA 4.049 4.049 4.072 -0.023 RESID 59 (E): C 171.935 171.935 179.198 -7.263 RESID 59 (E): CA 59.473 59.473 59.087 0.386 RESID 59 (E): CB 29.827 29.827 29.233 0.594 RESID 59 (E): H 7.732 7.732 7.926 -0.194 RESID 60 (I): N 119.074 119.074 121.667 -2.593 RESID 60 (I): HA 3.688 3.688 3.703 -0.015 RESID 60 (I): C 174.424 174.424 178.262 -3.838 RESID 60 (I): CA 65.274 65.274 66.014 -0.740 RESID 60 (I): CB 38.447 38.447 37.852 0.595 RESID 60 (I): H 8.429 8.429 8.559 -0.130 RESID 61 (N): N 120.038 120.038 117.371 2.667 RESID 61 (N): HA 4.301 4.301 4.502 -0.201 RESID 61 (N): C 174.271 174.271 177.581 -3.310 RESID 61 (N): CA 56.556 56.556 55.872 0.684 RESID 61 (N): CB 38.283 38.283 38.262 0.021 RESID 61 (N): H 8.025 8.025 8.607 -0.582 RESID 62 (N): N 119.502 119.502 119.285 0.217 RESID 62 (N): HA 4.310 4.310 4.385 -0.075 RESID 62 (N): C 176.042 176.042 177.083 -1.041 RESID 62 (N): CA 56.548 56.548 56.755 -0.207 RESID 62 (N): CB 38.721 38.721 38.555 0.166 RESID 62 (N): H 8.042 8.042 8.099 -0.057 RESID 63 (A): N 119.769 119.769 122.586 -2.817 RESID 63 (A): HA 3.686 3.686 3.822 -0.136 RESID 63 (A): C 173.564 173.564 179.159 -5.595 RESID 63 (A): CA 55.540 55.540 54.843 0.697 RESID 63 (A): CB 18.506 18.506 17.858 0.648 RESID 63 (A): H 7.944 7.944 8.444 -0.500 RESID 64 (H): N 115.292 115.292 118.872 -3.580 RESID 64 (H): HA 3.527 3.527 4.131 -0.604 RESID 64 (H): CA 60.384 60.384 59.558 0.826 RESID 64 (H): CB 29.935 29.935 29.742 0.193 RESID 64 (H): H 8.055 8.055 8.315 -0.260 RESID 65 (A): N 122.093 122.093 120.404 1.689 RESID 65 (A): HA 3.506 3.506 3.894 -0.388 RESID 65 (A): C 172.454 172.454 178.851 -6.397 RESID 65 (A): CA 54.991 54.991 54.121 0.870 RESID 65 (A): CB 18.138 18.138 19.251 -1.113 RESID 65 (A): H 7.944 7.944 7.633 0.311 RESID 66 (I): N 115.954 115.954 119.090 -3.136 RESID 66 (I): HA 3.458 3.458 3.609 -0.151 RESID 66 (I): C 175.394 175.394 177.846 -2.452 RESID 66 (I): CA 63.608 63.608 63.598 0.010 RESID 66 (I): CB 37.989 37.989 36.639 1.350 RESID 66 (I): H 7.358 7.358 7.721 -0.363 RESID 67 (L): N 111.268 111.268 115.003 -3.735 RESID 67 (L): HA 3.675 3.675 3.946 -0.271 RESID 67 (L): C 174.490 174.490 179.164 -4.674 RESID 67 (L): CA 56.567 56.567 56.634 -0.067 RESID 67 (L): CB 42.054 42.054 40.658 1.396 RESID 67 (L): H 7.743 7.743 7.585 0.158 RESID 68 (T): N 103.399 103.399 109.639 -6.240 RESID 68 (T): HA 4.023 4.023 4.093 -0.070 RESID 68 (T): C 178.796 178.796 174.347 4.449 RESID 68 (T): CA 61.672 61.672 63.371 -1.699 RESID 68 (T): CB 69.052 69.052 68.793 0.259 RESID 68 (T): H 7.104 7.104 7.845 -0.741 RESID 69 (D): N 125.057 125.057 121.107 3.950 RESID 69 (D): HA 4.701 4.701 4.621 0.080 RESID 69 (D): C 177.204 177.204 176.364 0.840 RESID 69 (D): CA 52.759 52.759 53.336 -0.577 RESID 69 (D): CB 42.751 42.751 43.157 -0.406 RESID 69 (D): H 7.076 7.076 7.308 -0.232 RESID 70 (A): N 128.178 128.178 128.790 -0.612 RESID 70 (A): HA 3.897 3.897 4.077 -0.180 RESID 70 (A): C 171.909 171.909 178.962 -7.053 RESID 70 (A): CA 55.826 55.826 55.129 0.697 RESID 70 (A): CB 18.474 18.474 18.882 -0.408 RESID 70 (A): H 8.761 8.761 8.725 0.036 RESID 71 (T): N 113.629 113.629 115.523 -1.894 RESID 71 (T): HA 3.981 3.981 4.139 -0.158 RESID 71 (T): C 175.038 175.038 176.638 -1.600 RESID 71 (T): CA 66.164 66.164 66.590 -0.426 RESID 71 (T): CB 68.319 68.319 68.784 -0.465 RESID 71 (T): H 7.957 7.957 8.000 -0.043 RESID 72 (K): N 122.501 122.501 120.994 1.507 RESID 72 (K): HA 3.810 3.810 4.089 -0.279 RESID 72 (K): C 173.814 173.814 178.785 -4.971 RESID 72 (K): CA 60.291 60.291 59.704 0.587 RESID 72 (K): CB 32.806 32.806 32.172 0.634 RESID 72 (K): H 8.309 8.309 9.125 -0.816 RESID 73 (R): N 120.595 120.595 118.321 2.274 RESID 73 (R): HA 3.603 3.603 4.181 -0.578 RESID 73 (R): C 174.477 174.477 177.897 -3.420 RESID 73 (R): CA 60.829 60.829 58.648 2.181 RESID 73 (R): H 9.258 9.258 7.658 1.600 RESID 74 (N): N 115.425 115.425 119.353 -3.928 RESID 74 (N): HA 4.431 4.431 4.514 -0.083 RESID 74 (N): C 174.296 174.296 177.979 -3.683 RESID 74 (N): CA 56.710 56.710 56.677 0.033 RESID 74 (N): CB 38.730 38.730 38.428 0.302 RESID 74 (N): H 7.534 7.534 7.925 -0.391 RESID 75 (I): N 119.020 119.020 118.594 0.426 RESID 75 (I): HA 3.633 3.633 3.885 -0.252 RESID 75 (I): C 174.667 174.667 177.260 -2.593 RESID 75 (I): CA 65.505 65.505 63.988 1.517 RESID 75 (I): CB 38.225 38.225 36.492 1.733 RESID 75 (I): H 7.656 7.656 8.388 -0.732 RESID 76 (Y): N 121.913 121.913 122.578 -0.665 RESID 76 (Y): HA 4.015 4.015 4.047 -0.032 RESID 76 (Y): C 173.323 173.323 177.112 -3.789 RESID 76 (Y): CA 61.547 61.547 61.959 -0.412 RESID 76 (Y): CB 38.753 38.753 38.295 0.458 RESID 76 (Y): H 8.894 8.894 7.815 1.079 RESID 77 (D): N 120.151 120.151 117.027 3.124 RESID 77 (D): HA 4.337 4.337 4.253 0.084 RESID 77 (D): C 174.321 174.321 177.590 -3.269 RESID 77 (D): CA 56.919 56.919 55.615 1.304 RESID 77 (D): CB 39.985 39.985 41.139 -1.154 RESID 77 (D): H 9.151 9.151 7.859 1.292 RESID 78 (K): N 117.659 117.659 119.170 -1.511 RESID 78 (K): HA 3.927 3.927 3.913 0.014 RESID 78 (K): C 174.237 174.237 177.156 -2.919 RESID 78 (K): CA 58.413 58.413 58.383 0.030 RESID 78 (K): CB 33.642 33.642 32.789 0.853 RESID 78 (K): H 7.378 7.378 7.797 -0.419 RESID 79 (Y): N 115.151 115.151 114.504 0.647 RESID 79 (Y): HA 4.621 4.621 4.574 0.046 RESID 79 (Y): C 175.424 175.424 176.919 -1.495 RESID 79 (Y): CA 56.573 56.573 58.830 -2.257 RESID 79 (Y): H 8.505 8.505 8.138 0.367 RESID 80 (G): N 110.813 110.813 107.271 3.542 RESID 80 (G): C 177.481 177.481 175.619 1.862 RESID 80 (G): CA 45.545 45.545 46.236 -0.691 RESID 80 (G): H 8.222 8.222 8.419 -0.197 RESID 81 (S): N 117.578 117.578 117.307 0.271 RESID 81 (S): C 174.532 174.532 176.238 -1.706 RESID 81 (S): CA 61.579 61.579 60.575 1.004 RESID 81 (S): H 8.883 8.883 8.433 0.450 RESID 82 (L): N 123.998 123.998 122.082 1.916 RESID 82 (L): HA 4.271 4.271 4.652 -0.381 RESID 82 (L): C 173.400 173.400 178.625 -5.225 RESID 82 (L): CA 57.932 57.932 56.710 1.222 RESID 82 (L): CB 41.387 41.387 41.948 -0.561 RESID 82 (L): H 8.920 8.920 8.039 0.881 RESID 83 (G): N 105.677 105.677 107.579 -1.902 RESID 83 (G): C 177.230 177.230 176.514 0.716 RESID 83 (G): CA 47.648 47.648 47.879 -0.231 RESID 83 (G): H 7.565 7.565 9.015 -1.450 RESID 84 (L): N 119.542 119.542 121.598 -2.056 RESID 84 (L): HA 4.059 4.059 4.244 -0.185 RESID 84 (L): C 173.036 173.036 177.835 -4.799 RESID 84 (L): CA 57.433 57.433 57.120 0.313 RESID 84 (L): H 7.495 7.495 7.609 -0.114 RESID 85 (Y): N 121.424 121.424 118.724 2.700 RESID 85 (Y): HA 4.258 4.258 4.530 -0.272 RESID 85 (Y): CA 60.970 60.970 60.459 0.511 RESID 85 (Y): CB 38.308 38.308 37.786 0.521 RESID 85 (Y): H 7.894 7.894 7.637 0.257 RESID 86 (V): N 120.088 120.088 119.362 0.726 RESID 86 (V): HA 3.276 3.276 3.377 -0.101 RESID 86 (V): C 174.300 174.300 177.316 -3.016 RESID 86 (V): CA 66.309 66.309 64.421 1.888 RESID 86 (V): CB 31.674 31.674 31.064 0.610 RESID 86 (V): H 8.402 8.402 8.438 -0.036 RESID 87 (A): N 121.800 121.800 122.478 -0.678 RESID 87 (A): HA 3.737 3.737 3.989 -0.252 RESID 87 (A): C 172.312 172.312 179.271 -6.959 RESID 87 (A): CA 54.443 54.443 54.912 -0.469 RESID 87 (A): CB 18.401 18.401 18.395 0.006 RESID 87 (A): H 8.317 8.317 7.556 0.761 RESID 88 (E): N 118.012 118.012 118.315 -0.303 RESID 88 (E): HA 3.875 3.875 4.018 -0.143 RESID 88 (E): C 174.071 174.071 179.023 -4.952 RESID 88 (E): CA 58.766 58.766 58.835 -0.069 RESID 88 (E): CB 29.549 29.549 29.612 -0.063 RESID 88 (E): H 7.777 7.777 7.949 -0.172 RESID 89 (Q): N 116.164 116.164 117.671 -1.507 RESID 89 (Q): HA 3.711 3.711 4.029 -0.318 RESID 89 (Q): C 174.572 174.572 177.760 -3.188 RESID 89 (Q): CA 57.045 57.045 57.984 -0.939 RESID 89 (Q): CB 28.664 28.664 29.085 -0.421 RESID 89 (Q): H 7.704 7.704 7.636 0.068 RESID 90 (F): N 114.734 114.734 116.635 -1.901 RESID 90 (F): HA 4.710 4.710 4.436 0.274 RESID 90 (F): C 175.715 175.715 175.995 -0.280 RESID 90 (F): CA 57.405 57.405 59.189 -1.784 RESID 90 (F): CB 40.203 40.203 40.107 0.096 RESID 90 (F): H 8.241 8.241 8.151 0.090 RESID 91 (G): N 111.234 111.234 106.690 4.544 RESID 91 (G): C 176.788 176.788 174.271 2.517 RESID 91 (G): CA 45.170 45.170 44.761 0.409 RESID 91 (G): H 7.668 7.668 7.503 0.165 RESID 92 (E): N 123.392 123.392 124.457 -1.065 RESID 92 (E): HA 3.842 3.842 3.944 -0.102 RESID 92 (E): C 174.798 174.798 178.036 -3.238 RESID 92 (E): CA 59.258 59.258 59.584 -0.326 RESID 92 (E): CB 29.618 29.618 29.574 0.044 RESID 92 (E): H 8.793 8.793 8.765 0.028 RESID 93 (E): N 118.621 118.621 116.821 1.800 RESID 93 (E): HA 4.185 4.185 4.113 0.072 RESID 93 (E): C 175.143 175.143 177.012 -1.869 RESID 93 (E): CA 57.885 57.885 58.401 -0.516 RESID 93 (E): CB 29.067 29.067 28.907 0.160 RESID 93 (E): H 9.356 9.356 8.793 0.563 RESID 94 (N): N 116.563 116.563 117.689 -1.126 RESID 94 (N): HA 4.911 4.911 4.854 0.057 RESID 94 (N): C 176.192 176.192 177.615 -1.423 RESID 94 (N): CA 53.311 53.311 54.638 -1.327 RESID 94 (N): CB 39.744 39.744 39.729 0.015 RESID 94 (N): H 7.881 7.881 7.819 0.062 RESID 95 (V): N 119.858 119.858 119.340 0.518 RESID 95 (V): HA 3.740 3.740 3.701 0.039 RESID 95 (V): C 175.715 175.715 176.787 -1.072 RESID 95 (V): CA 65.498 65.498 66.814 -1.316 RESID 95 (V): CB 31.966 31.966 31.100 0.866 RESID 95 (V): H 7.405 7.405 8.642 -1.237 RESID 96 (N): N 116.409 116.409 117.018 -0.609 RESID 96 (N): HA 4.458 4.458 4.580 -0.122 RESID 96 (N): C 175.322 175.322 176.545 -1.223 RESID 96 (N): CA 55.718 55.718 55.726 -0.008 RESID 96 (N): CB 38.216 38.216 38.120 0.096 RESID 96 (N): H 8.356 8.356 8.238 0.118 RESID 97 (T): N 111.266 111.266 114.473 -3.207 RESID 97 (T): HA 3.993 3.993 4.174 -0.181 RESID 97 (T): C 177.418 177.418 175.366 2.052 RESID 97 (T): CA 63.604 63.604 64.863 -1.259 RESID 97 (T): CB 69.162 69.162 69.070 0.092 RESID 97 (T): H 7.575 7.575 8.295 -0.720 RESID 98 (Y): N 119.963 119.963 119.870 0.093 RESID 98 (Y): HA 4.322 4.322 4.342 -0.020 RESID 98 (Y): CA 59.198 59.198 60.383 -1.185 RESID 98 (Y): CB 39.244 39.244 39.432 -0.188 RESID 98 (Y): H 7.480 7.480 7.773 -0.293 RESID 99 (F): HA 4.560 4.560 4.461 0.099 RESID 99 (F): C 177.317 177.317 175.884 1.433 RESID 99 (F): CA 57.993 57.993 58.795 -0.802 RESID 99 (F): CB 40.642 40.642 39.830 0.812 N HA C CA CB H RESID 3 (D): -5.256 -0.050 -0.447 0.635 -1.371 -0.094 RESID 4 (Q): 0.556 -0.214 0.170 0.547 0.278 -0.062 RESID 5 (R): -0.852 -0.457 -1.238 2.022 -0.590 -0.229 RESID 6 (Q): -0.947 -0.044 -1.642 -0.192 -0.613 0.233 RESID 7 (R): -2.297 0.282 -2.561 -3.438 1.140 -0.655 RESID 8 (S): 3.335 0.237 2.095 -2.244 0.777 -0.163 RESID 9 (L): 7.679 -0.158 -2.947 -1.088 0.386 0.687 RESID 10 (S): 1.249 0.135 1.954 -2.323 -0.068 0.378 RESID 11 (T): 1.695 -0.123 2.762 1.919 -1.784 0.563 RESID 12 (S): -0.238 -0.129 1.624 -0.379 0.701 -0.461 RESID 13 (G): 4.756 ----- 5.168 0.299 ----- -0.063 RESID 14 (E): -1.824 -0.355 -0.110 1.186 -1.004 0.423 RESID 15 (S): 0.709 ----- ----- ----- ----- -0.801 RESID 16 (L): -1.640 -0.219 -4.642 -0.368 0.545 -0.116 RESID 17 (Y): -4.111 -0.414 -4.675 -0.608 -0.253 -1.020 RESID 18 (H): 3.125 0.084 ----- -0.123 -0.439 -0.675 RESID 19 (V): 3.093 -0.170 -1.558 0.431 -0.621 0.499 RESID 20 (L): -2.764 0.040 -1.238 -1.766 0.434 -0.782 RESID 21 (G): 2.500 ----- 3.059 0.508 ----- 0.425 RESID 22 (L): 2.303 -0.291 1.867 -0.148 2.165 0.161 RESID 23 (D): 1.489 -0.345 -0.787 -0.292 1.356 -0.198 RESID 24 (K): -0.627 -0.781 0.237 0.036 1.123 -0.673 RESID 25 (N): -0.061 -0.239 1.691 0.124 -1.595 0.315 RESID 26 (A): -1.600 0.035 -3.120 0.108 1.234 0.078 RESID 27 (T): -1.267 0.057 0.035 -0.386 -0.305 0.600 RESID 28 (S): -2.134 -0.087 -0.458 -0.324 -0.564 0.253 RESID 29 (D): 0.305 0.039 -4.185 0.360 0.292 -0.300 RESID 30 (D): 1.334 -0.135 -6.289 0.233 -0.047 0.084 RESID 31 (I): 0.680 -0.181 -3.489 0.049 0.368 -0.152 RESID 32 (K): -0.780 -0.340 -6.427 2.049 0.393 -0.149 RESID 33 (K): -1.269 -0.110 -6.973 0.338 0.458 0.426 RESID 34 (S): -0.579 0.048 -0.663 -0.516 0.005 -0.199 RESID 35 (Y): -3.825 -0.267 -0.674 0.218 0.289 0.597 RESID 36 (R): -1.287 -0.122 -5.525 0.998 0.531 -0.055 RESID 37 (K): -2.184 -0.020 -7.161 -0.005 0.524 -0.803 RESID 38 (L): 2.315 -0.283 -4.814 0.962 0.225 0.656 RESID 39 (A): -0.299 0.054 -6.168 0.145 -1.229 0.704 RESID 40 (L): 1.024 0.043 -6.061 0.875 1.865 -0.489 RESID 41 (K): -3.530 0.030 -4.052 -0.431 0.362 -0.593 RESID 42 (Y): 0.328 -0.142 4.448 1.421 0.413 -0.165 RESID 43 (H): -1.160 -0.633 ----- 0.706 -0.025 -0.246 RESID 44 (P): ----- -0.101 -5.423 -0.360 0.029 ----- RESID 45 (D): 6.759 -0.136 -3.056 2.175 -0.403 2.267 RESID 46 (K): -1.880 0.139 -0.055 -0.971 1.212 -0.657 RESID 47 (N): -2.495 0.077 -3.056 0.581 2.286 -0.086 RESID 48 (P): ----- -0.130 -1.585 1.488 -1.019 ----- RESID 49 (D): 0.637 -0.144 1.187 -0.423 -0.652 0.366 RESID 50 (N): -3.713 0.494 4.036 -1.869 1.196 -0.834 RESID 51 (P): ----- -0.288 -3.692 1.575 -0.173 ----- RESID 52 (E): -2.890 0.120 -4.955 -1.300 -0.322 -0.620 RESID 53 (A): 0.901 -0.312 -5.891 0.270 -0.316 -0.872 RESID 54 (A): -1.416 0.086 -8.256 0.153 -0.530 -0.443 RESID 55 (D): 0.723 0.062 -5.796 -0.088 -0.174 -0.338 RESID 56 (K): 0.826 -0.028 -5.517 -0.265 -0.789 -0.219 RESID 57 (F): -0.388 -0.114 -2.844 1.938 0.547 0.397 RESID 58 (K): -0.588 0.339 -5.653 -0.313 -0.062 -0.539 RESID 59 (E): 1.855 -0.023 -7.263 0.386 0.594 -0.194 RESID 60 (I): -2.593 -0.015 -3.838 -0.740 0.595 -0.130 RESID 61 (N): 2.667 -0.201 -3.310 0.684 0.021 -0.582 RESID 62 (N): 0.217 -0.075 -1.041 -0.207 0.166 -0.057 RESID 63 (A): -2.817 -0.136 -5.595 0.697 0.648 -0.500 RESID 64 (H): -3.580 -0.604 ----- 0.826 0.193 -0.260 RESID 65 (A): 1.689 -0.388 -6.397 0.870 -1.113 0.311 RESID 66 (I): -3.136 -0.151 -2.452 0.010 1.350 -0.363 RESID 67 (L): -3.735 -0.271 -4.674 -0.067 1.396 0.158 RESID 68 (T): -6.240 -0.070 4.449 -1.699 0.259 -0.741 RESID 69 (D): 3.950 0.080 0.840 -0.577 -0.406 -0.232 RESID 70 (A): -0.612 -0.180 -7.053 0.697 -0.408 0.036 RESID 71 (T): -1.894 -0.158 -1.600 -0.426 -0.465 -0.043 RESID 72 (K): 1.507 -0.279 -4.971 0.587 0.634 -0.816 RESID 73 (R): 2.274 -0.578 -3.420 2.181 ----- 1.600 RESID 74 (N): -3.928 -0.083 -3.683 0.033 0.302 -0.391 RESID 75 (I): 0.426 -0.252 -2.593 1.517 1.733 -0.732 RESID 76 (Y): -0.665 -0.032 -3.789 -0.412 0.458 1.079 RESID 77 (D): 3.124 0.084 -3.269 1.304 -1.154 1.292 RESID 78 (K): -1.511 0.014 -2.919 0.030 0.853 -0.419 RESID 79 (Y): 0.647 0.046 -1.495 -2.257 ----- 0.367 RESID 80 (G): 3.542 ----- 1.862 -0.691 ----- -0.197 RESID 81 (S): 0.271 ----- -1.706 1.004 ----- 0.450 RESID 82 (L): 1.916 -0.381 -5.225 1.222 -0.561 0.881 RESID 83 (G): -1.902 ----- 0.716 -0.231 ----- -1.450 RESID 84 (L): -2.056 -0.185 -4.799 0.313 ----- -0.114 RESID 85 (Y): 2.700 -0.272 ----- 0.511 0.521 0.257 RESID 86 (V): 0.726 -0.101 -3.016 1.888 0.610 -0.036 RESID 87 (A): -0.678 -0.252 -6.959 -0.469 0.006 0.761 RESID 88 (E): -0.303 -0.143 -4.952 -0.069 -0.063 -0.172 RESID 89 (Q): -1.507 -0.318 -3.188 -0.939 -0.421 0.068 RESID 90 (F): -1.901 0.274 -0.280 -1.784 0.096 0.090 RESID 91 (G): 4.544 ----- 2.517 0.409 ----- 0.165 RESID 92 (E): -1.065 -0.102 -3.238 -0.326 0.044 0.028 RESID 93 (E): 1.800 0.072 -1.869 -0.516 0.160 0.563 RESID 94 (N): -1.126 0.057 -1.423 -1.327 0.015 0.062 RESID 95 (V): 0.518 0.039 -1.072 -1.316 0.866 -1.237 RESID 96 (N): -0.609 -0.122 -1.223 -0.008 0.096 0.118 RESID 97 (T): -3.207 -0.181 2.052 -1.259 0.092 -0.720 RESID 98 (Y): 0.093 -0.020 ----- -1.185 -0.188 -0.293 RESID 99 (F): ----- 0.099 1.433 -0.802 0.812 ----- DATA CS_STAT_INFO N RMS: 2.473 ppm Count: 93 Average Difference: 0.174 +/- 2.481 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 101 Average Difference: 0.096 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 3.841 ppm Count: 92 Average Difference: 2.279 +/- 3.109 ppm DATA CS_STAT_INFO CA RMS: 1.061 ppm Count: 97 Average Difference: -0.027 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 88 Average Difference: -0.156 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 93 Average Difference: 0.054 +/- 0.591 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.671 -0.380 RESID 2 (A): C 175.019 175.019 175.672 -0.653 RESID 2 (A): CA 52.571 52.571 51.660 0.911 RESID 2 (A): CB 19.119 19.119 21.164 -2.045 RESID 3 (D): N 120.192 120.192 122.656 -2.464 RESID 3 (D): HA 4.485 4.485 4.633 -0.148 RESID 3 (D): C 175.549 175.549 175.675 -0.126 RESID 3 (D): CA 54.252 54.252 53.742 0.509 RESID 3 (D): CB 41.232 41.232 41.333 -0.101 RESID 3 (D): H 8.336 8.336 8.529 -0.193 RESID 4 (Q): N 121.286 121.286 122.595 -1.309 RESID 4 (Q): HA 4.202 4.202 4.691 -0.489 RESID 4 (Q): C 175.579 175.579 175.468 0.111 RESID 4 (Q): CA 56.326 56.326 55.122 1.204 RESID 4 (Q): CB 29.117 29.117 29.291 -0.174 RESID 4 (Q): H 8.404 8.404 8.539 -0.135 RESID 5 (R): N 121.138 121.138 122.373 -1.235 RESID 5 (R): HA 4.164 4.164 4.527 -0.363 RESID 5 (R): C 175.327 175.327 176.085 -0.758 RESID 5 (R): CA 56.776 56.776 56.002 0.775 RESID 5 (R): CB 30.511 30.511 31.844 -1.333 RESID 5 (R): H 8.281 8.281 8.844 -0.563 RESID 6 (Q): N 120.348 120.348 117.931 2.417 RESID 6 (Q): HA 4.189 4.189 4.679 -0.490 RESID 6 (Q): C 175.838 175.838 175.409 0.429 RESID 6 (Q): CA 56.208 56.208 54.519 1.689 RESID 6 (Q): CB 29.131 29.131 32.235 -3.104 RESID 6 (Q): H 8.253 8.253 7.725 0.528 RESID 7 (R): N 121.761 121.761 123.595 -1.834 RESID 7 (R): HA 4.241 4.241 3.997 0.244 RESID 7 (R): C 175.708 175.708 178.071 -2.363 RESID 7 (R): CA 56.336 56.336 59.620 -3.284 RESID 7 (R): CB 30.771 30.771 30.073 0.698 RESID 7 (R): H 8.211 8.211 8.996 -0.785 RESID 8 (S): N 116.450 116.450 112.155 4.295 RESID 8 (S): HA 4.384 4.384 4.327 0.057 RESID 8 (S): C 177.569 177.569 175.218 2.351 RESID 8 (S): CA 58.298 58.298 61.034 -2.736 RESID 8 (S): CB 63.786 63.786 62.761 1.025 RESID 8 (S): H 8.220 8.220 8.522 -0.302 RESID 9 (L): N 123.709 123.709 116.945 6.764 RESID 9 (L): HA 4.354 4.354 4.571 -0.217 RESID 9 (L): C 174.915 174.915 177.875 -2.960 RESID 9 (L): CA 54.976 54.976 56.596 -1.621 RESID 9 (L): CB 42.678 42.678 41.871 0.807 RESID 9 (L): H 8.091 8.091 7.322 0.769 RESID 10 (S): N 115.478 115.478 115.343 0.135 RESID 10 (S): HA 4.561 4.561 4.446 0.115 RESID 10 (S): C 177.096 177.096 175.076 2.020 RESID 10 (S): CA 58.016 58.016 61.084 -3.068 RESID 10 (S): CB 64.062 64.062 64.429 -0.367 RESID 10 (S): H 8.187 8.187 7.889 0.298 RESID 11 (T): N 114.393 114.393 115.088 -0.695 RESID 11 (T): HA 4.516 4.516 4.686 -0.170 RESID 11 (T): C 177.232 177.232 174.253 2.979 RESID 11 (T): CA 61.740 61.740 60.545 1.195 RESID 11 (T): CB 69.478 69.478 69.620 -0.142 RESID 11 (T): H 8.180 8.180 8.012 0.168 RESID 12 (S): N 117.125 117.125 120.737 -3.612 RESID 12 (S): HA 4.391 4.391 4.594 -0.203 RESID 12 (S): C 176.856 176.856 175.470 1.386 RESID 12 (S): CA 58.537 58.537 58.578 -0.041 RESID 12 (S): CB 63.915 63.915 64.238 -0.323 RESID 12 (S): H 8.171 8.171 8.532 -0.361 RESID 13 (G): N 111.544 111.544 108.897 2.647 RESID 13 (G): C 178.243 178.243 174.062 4.181 RESID 13 (G): CA 45.480 45.480 45.380 0.100 RESID 13 (G): H 8.381 8.381 8.541 -0.160 RESID 14 (E): N 119.223 119.223 121.034 -1.811 RESID 14 (E): HA 4.440 4.440 4.828 -0.388 RESID 14 (E): C 174.876 174.876 176.344 -1.468 RESID 14 (E): CA 56.424 56.424 55.611 0.813 RESID 14 (E): CB 30.978 30.978 31.122 -0.144 RESID 14 (E): H 8.149 8.149 7.960 0.189 RESID 15 (S): N 117.752 117.752 116.855 0.897 RESID 15 (S): H 8.437 8.437 8.811 -0.374 RESID 16 (L): N 121.072 121.072 122.920 -1.848 RESID 16 (L): HA 3.861 3.861 4.108 -0.247 RESID 16 (L): C 174.423 174.423 178.835 -4.412 RESID 16 (L): CA 57.425 57.425 57.489 -0.064 RESID 16 (L): CB 41.676 41.676 41.108 0.568 RESID 16 (L): H 8.233 8.233 8.437 -0.204 RESID 17 (Y): N 111.961 111.961 115.116 -3.155 RESID 17 (Y): HA 3.662 3.662 4.109 -0.447 RESID 17 (Y): C 173.256 173.256 178.132 -4.876 RESID 17 (Y): CA 61.866 61.866 61.937 -0.071 RESID 17 (Y): CB 37.407 37.407 37.574 -0.167 RESID 17 (Y): H 6.929 6.929 8.127 -1.198 RESID 18 (H): N 119.254 119.254 117.519 1.735 RESID 18 (H): HA 4.439 4.439 4.376 0.063 RESID 18 (H): CA 58.914 58.914 59.495 -0.581 RESID 18 (H): CB 29.615 29.615 30.385 -0.770 RESID 18 (H): H 7.672 7.672 7.788 -0.116 RESID 19 (V): N 120.746 120.746 117.700 3.046 RESID 19 (V): HA 3.705 3.705 3.861 -0.156 RESID 19 (V): C 175.643 175.643 177.183 -1.540 RESID 19 (V): CA 65.533 65.533 65.062 0.470 RESID 19 (V): CB 31.465 31.465 31.956 -0.491 RESID 19 (V): H 7.883 7.883 7.438 0.445 RESID 20 (L): N 114.576 114.576 117.059 -2.483 RESID 20 (L): HA 4.361 4.361 4.349 0.012 RESID 20 (L): C 175.746 175.746 176.873 -1.127 RESID 20 (L): CA 53.281 53.281 54.631 -1.350 RESID 20 (L): CB 42.900 42.900 42.521 0.379 RESID 20 (L): H 6.626 6.626 7.282 -0.656 RESID 21 (G): N 109.239 109.239 106.371 2.868 RESID 21 (G): C 177.637 177.637 174.364 3.273 RESID 21 (G): CA 46.283 46.283 45.587 0.696 RESID 21 (G): H 7.991 7.991 7.585 0.406 RESID 22 (L): N 119.495 119.495 115.880 3.615 RESID 22 (L): HA 4.767 4.767 4.966 -0.199 RESID 22 (L): C 177.306 177.306 174.971 2.335 RESID 22 (L): CA 52.882 52.882 53.411 -0.529 RESID 22 (L): CB 45.907 45.907 43.284 2.623 RESID 22 (L): H 7.765 7.765 7.569 0.196 RESID 23 (D): N 118.518 118.518 118.956 -0.438 RESID 23 (D): HA 4.589 4.589 5.037 -0.448 RESID 23 (D): C 176.597 176.597 177.830 -1.233 RESID 23 (D): CA 52.031 52.031 52.986 -0.955 RESID 23 (D): CB 43.481 43.481 41.754 1.727 RESID 23 (D): H 7.977 7.977 8.425 -0.448 RESID 24 (K): N 115.499 115.499 118.003 -2.504 RESID 24 (K): HA 2.152 2.152 3.177 -1.025 RESID 24 (K): C 176.231 176.231 175.909 0.322 RESID 24 (K): CA 57.067 57.067 57.589 -0.522 RESID 24 (K): CB 32.362 32.362 30.974 1.388 RESID 24 (K): H 7.811 7.811 8.545 -0.734 RESID 25 (N): N 115.622 115.622 116.641 -1.019 RESID 25 (N): HA 4.525 4.525 4.783 -0.258 RESID 25 (N): C 176.698 176.698 174.669 2.029 RESID 25 (N): CA 52.873 52.873 52.770 0.103 RESID 25 (N): CB 38.074 38.074 38.987 -0.913 RESID 25 (N): H 7.817 7.817 7.948 -0.131 RESID 26 (A): N 122.970 122.970 124.043 -1.073 RESID 26 (A): HA 4.359 4.359 4.500 -0.141 RESID 26 (A): C 173.847 173.847 175.941 -2.094 RESID 26 (A): CA 52.917 52.917 52.435 0.482 RESID 26 (A): CB 20.967 20.967 20.205 0.762 RESID 26 (A): H 7.646 7.646 7.432 0.214 RESID 27 (T): N 113.252 113.252 112.692 0.560 RESID 27 (T): HA 4.657 4.657 4.532 0.125 RESID 27 (T): C 175.986 175.986 176.020 -0.034 RESID 27 (T): CA 60.427 60.427 59.160 1.267 RESID 27 (T): CB 71.702 71.702 70.635 1.067 RESID 27 (T): H 9.089 9.089 8.090 0.999 RESID 28 (S): N 115.961 115.961 118.119 -2.158 RESID 28 (S): HA 3.930 3.930 3.963 -0.033 RESID 28 (S): C 175.440 175.440 176.215 -0.775 RESID 28 (S): CA 62.515 62.515 62.880 -0.365 RESID 28 (S): CB 62.713 62.713 62.921 -0.208 RESID 28 (S): H 9.095 9.095 8.790 0.305 RESID 29 (D): N 119.797 119.797 120.327 -0.530 RESID 29 (D): HA 4.403 4.403 4.421 -0.018 RESID 29 (D): C 173.862 173.862 178.356 -4.494 RESID 29 (D): CA 57.783 57.783 57.413 0.370 RESID 29 (D): CB 41.051 41.051 40.853 0.198 RESID 29 (D): H 8.122 8.122 8.448 -0.326 RESID 30 (D): N 120.847 120.847 119.164 1.683 RESID 30 (D): HA 4.347 4.347 4.594 -0.247 RESID 30 (D): C 172.627 172.627 178.746 -6.119 RESID 30 (D): CA 57.689 57.689 56.931 0.758 RESID 30 (D): CB 40.982 40.982 41.141 -0.159 RESID 30 (D): H 7.851 7.851 7.748 0.103 RESID 31 (I): N 121.776 121.776 120.851 0.925 RESID 31 (I): HA 3.516 3.516 3.590 -0.074 RESID 31 (I): C 174.709 174.709 178.066 -3.357 RESID 31 (I): CA 65.486 65.486 65.490 -0.004 RESID 31 (I): CB 38.241 38.241 37.929 0.312 RESID 31 (I): H 8.122 8.122 8.189 -0.067 RESID 32 (K): N 119.510 119.510 119.621 -0.111 RESID 32 (K): HA 4.077 4.077 4.393 -0.316 RESID 32 (K): C 172.959 172.959 179.033 -6.074 RESID 32 (K): CA 60.835 60.835 59.592 1.243 RESID 32 (K): CB 32.504 32.504 32.586 -0.082 RESID 32 (K): H 8.172 8.172 7.888 0.284 RESID 33 (K): N 119.042 119.042 120.521 -1.479 RESID 33 (K): HA 3.968 3.968 4.049 -0.081 RESID 33 (K): C 172.323 172.323 179.163 -6.840 RESID 33 (K): CA 60.006 60.006 59.705 0.301 RESID 33 (K): CB 32.713 32.713 32.335 0.378 RESID 33 (K): H 8.342 8.342 7.758 0.584 RESID 34 (S): N 115.060 115.060 115.653 -0.593 RESID 34 (S): HA 4.260 4.260 4.183 0.077 RESID 34 (S): C 175.503 175.503 176.128 -0.625 RESID 34 (S): CA 61.734 61.734 62.229 -0.495 RESID 34 (S): CB 63.088 63.088 63.158 -0.070 RESID 34 (S): H 8.161 8.161 8.555 -0.394 RESID 35 (Y): N 119.241 119.241 123.105 -3.864 RESID 35 (Y): HA 3.874 3.874 4.031 -0.157 RESID 35 (Y): C 176.352 176.352 176.896 -0.544 RESID 35 (Y): CA 61.869 61.869 61.533 0.336 RESID 35 (Y): CB 38.790 38.790 38.377 0.413 RESID 35 (Y): H 8.499 8.499 7.806 0.693 RESID 36 (R): N 116.674 116.674 117.816 -1.142 RESID 36 (R): HA 3.453 3.453 3.557 -0.104 RESID 36 (R): C 173.135 173.135 178.677 -5.542 RESID 36 (R): CA 59.610 59.610 58.738 0.872 RESID 36 (R): CB 29.879 29.879 29.311 0.568 RESID 36 (R): H 7.967 7.967 7.935 0.032 RESID 37 (K): N 116.974 116.974 118.995 -2.021 RESID 37 (K): HA 3.970 3.970 4.006 -0.036 RESID 37 (K): C 172.489 172.489 179.675 -7.186 RESID 37 (K): CA 59.377 59.377 59.358 0.018 RESID 37 (K): CB 32.757 32.757 32.250 0.507 RESID 37 (K): H 7.275 7.275 8.151 -0.876 RESID 38 (L): N 120.978 120.978 118.669 2.309 RESID 38 (L): HA 4.023 4.023 4.293 -0.270 RESID 38 (L): C 173.557 173.557 178.384 -4.827 RESID 38 (L): CA 57.404 57.404 56.452 0.952 RESID 38 (L): CB 42.368 42.368 42.200 0.168 RESID 38 (L): H 8.268 8.268 7.679 0.589 RESID 39 (A): N 122.700 122.700 122.939 -0.239 RESID 39 (A): HA 3.885 3.885 3.845 0.040 RESID 39 (A): C 172.721 172.721 179.509 -6.788 RESID 39 (A): CA 55.440 55.440 55.465 -0.025 RESID 39 (A): CB 16.950 16.950 18.187 -1.237 RESID 39 (A): H 9.043 9.043 8.374 0.669 RESID 40 (L): N 114.462 114.462 114.574 -0.112 RESID 40 (L): HA 4.032 4.032 4.222 -0.190 RESID 40 (L): C 173.110 173.110 179.304 -6.194 RESID 40 (L): CA 57.309 57.309 56.996 0.313 RESID 40 (L): CB 42.034 42.034 40.160 1.874 RESID 40 (L): H 6.862 6.862 7.593 -0.731 RESID 41 (K): N 118.126 118.126 121.448 -3.322 RESID 41 (K): HA 3.842 3.842 3.825 0.017 RESID 41 (K): C 173.695 173.695 177.662 -3.967 RESID 41 (K): CA 58.742 58.742 59.055 -0.313 RESID 41 (K): CB 32.987 32.987 32.322 0.665 RESID 41 (K): H 7.135 7.135 7.906 -0.771 RESID 42 (Y): N 113.902 113.902 113.776 0.126 RESID 42 (Y): HA 4.490 4.490 4.684 -0.194 RESID 42 (Y): C 178.884 178.884 174.960 3.924 RESID 42 (Y): CA 58.013 58.013 57.648 0.365 RESID 42 (Y): CB 38.510 38.510 38.505 0.004 RESID 42 (Y): H 7.756 7.756 7.927 -0.171 RESID 43 (H): N 120.909 120.909 123.032 -2.123 RESID 43 (H): HA 3.472 3.472 4.446 -0.974 RESID 43 (H): CA 56.899 56.899 56.761 0.138 RESID 43 (H): CB 31.125 31.125 31.357 -0.232 RESID 43 (H): H 7.134 7.134 7.848 -0.714 RESID 44 (P): HA 3.998 3.998 3.892 0.106 RESID 44 (P): C 172.774 172.774 178.313 -5.539 RESID 44 (P): CA 65.605 65.605 65.803 -0.198 RESID 44 (P): CB 31.610 31.610 31.397 0.213 RESID 45 (D): N 121.379 121.379 115.712 5.667 RESID 45 (D): HA 4.357 4.357 4.456 -0.099 RESID 45 (D): C 173.968 173.968 177.055 -3.087 RESID 45 (D): CA 56.771 56.771 55.066 1.705 RESID 45 (D): CB 40.123 40.123 40.688 -0.564 RESID 45 (D): H 10.727 10.727 8.261 2.466 RESID 46 (K): N 115.902 115.902 117.662 -1.760 RESID 46 (K): HA 4.358 4.358 4.227 0.131 RESID 46 (K): C 176.450 176.450 176.519 -0.069 RESID 46 (K): CA 54.774 54.774 56.250 -1.476 RESID 46 (K): CB 33.189 33.189 32.323 0.866 RESID 46 (K): H 7.475 7.475 8.156 -0.681 RESID 47 (N): N 117.709 117.709 119.841 -2.132 RESID 47 (N): HA 5.150 5.150 5.038 0.112 RESID 47 (N): C 170.657 170.657 173.798 -3.141 RESID 47 (N): CA 51.540 51.540 51.065 0.475 RESID 47 (N): CB 41.556 41.556 39.399 2.157 RESID 47 (N): H 7.410 7.410 7.445 -0.035 RESID 48 (P): HA 4.366 4.366 4.629 -0.263 RESID 48 (P): C 174.739 174.739 176.298 -1.559 RESID 48 (P): CA 64.112 64.112 62.138 1.974 RESID 48 (P): CB 31.524 31.524 32.634 -1.110 RESID 49 (D): N 117.619 117.619 117.443 0.176 RESID 49 (D): HA 4.377 4.377 4.455 -0.078 RESID 49 (D): C 177.335 177.335 176.156 1.179 RESID 49 (D): CA 54.585 54.585 55.484 -0.899 RESID 49 (D): CB 40.254 40.254 40.962 -0.707 RESID 49 (D): H 8.679 8.679 8.303 0.376 RESID 50 (N): N 114.537 114.537 118.160 -3.623 RESID 50 (N): HA 5.200 5.200 4.701 0.499 RESID 50 (N): C 178.245 178.245 174.403 3.842 RESID 50 (N): CA 50.135 50.135 52.339 -2.204 RESID 50 (N): CB 39.576 39.576 38.611 0.965 RESID 50 (N): H 7.341 7.341 8.338 -0.997 RESID 51 (P): HA 4.364 4.364 4.542 -0.178 RESID 51 (P): C 173.714 173.714 177.749 -4.035 RESID 51 (P): CA 64.618 64.618 63.321 1.297 RESID 51 (P): CB 32.101 32.101 31.956 0.145 RESID 52 (E): N 118.597 118.597 121.176 -2.579 RESID 52 (E): HA 4.188 4.188 4.073 0.115 RESID 52 (E): C 173.216 173.216 177.783 -4.567 RESID 52 (E): CA 58.950 58.950 60.129 -1.179 RESID 52 (E): CB 29.199 29.199 29.314 -0.116 RESID 52 (E): H 8.048 8.048 8.805 -0.757 RESID 53 (A): N 122.149 122.149 121.100 1.049 RESID 53 (A): HA 3.974 3.974 4.194 -0.220 RESID 53 (A): C 173.485 173.485 179.310 -5.825 RESID 53 (A): CA 55.071 55.071 55.029 0.042 RESID 53 (A): CB 17.777 17.777 18.187 -0.410 RESID 53 (A): H 7.606 7.606 7.835 -0.229 RESID 54 (A): N 119.475 119.475 121.096 -1.621 RESID 54 (A): HA 4.227 4.227 4.102 0.125 RESID 54 (A): C 171.125 171.125 179.358 -8.233 RESID 54 (A): CA 55.171 55.171 54.731 0.440 RESID 54 (A): CB 17.847 17.847 18.358 -0.511 RESID 54 (A): H 7.680 7.680 8.158 -0.478 RESID 55 (D): N 120.134 120.134 119.536 0.598 RESID 55 (D): HA 4.421 4.421 4.343 0.078 RESID 55 (D): C 173.088 173.088 178.854 -5.766 RESID 55 (D): CA 57.406 57.406 57.954 -0.548 RESID 55 (D): CB 40.329 40.329 40.670 -0.341 RESID 55 (D): H 7.983 7.983 8.573 -0.590 RESID 56 (K): N 120.915 120.915 119.911 1.004 RESID 56 (K): HA 3.910 3.910 3.903 0.007 RESID 56 (K): C 173.210 173.210 178.692 -5.482 RESID 56 (K): CA 58.481 58.481 58.492 -0.011 RESID 56 (K): CB 30.908 30.908 31.556 -0.648 RESID 56 (K): H 7.758 7.758 7.940 -0.182 RESID 57 (F): N 120.024 120.024 120.627 -0.603 RESID 57 (F): HA 4.005 4.005 4.030 -0.025 RESID 57 (F): C 174.430 174.430 177.141 -2.711 RESID 57 (F): CA 61.540 61.540 61.950 -0.409 RESID 57 (F): CB 39.088 39.088 39.039 0.049 RESID 57 (F): H 8.861 8.861 8.778 0.083 RESID 58 (K): N 119.306 119.306 119.844 -0.538 RESID 58 (K): HA 3.953 3.953 3.888 0.065 RESID 58 (K): C 172.875 172.875 178.555 -5.680 RESID 58 (K): CA 59.861 59.861 60.182 -0.321 RESID 58 (K): CB 32.309 32.309 32.379 -0.070 RESID 58 (K): H 7.846 7.846 8.699 -0.853 RESID 59 (E): N 119.732 119.732 118.129 1.603 RESID 59 (E): HA 4.049 4.049 4.098 -0.049 RESID 59 (E): C 171.935 171.935 179.120 -7.185 RESID 59 (E): CA 59.473 59.473 58.965 0.508 RESID 59 (E): CB 29.827 29.827 29.175 0.652 RESID 59 (E): H 7.732 7.732 7.985 -0.253 RESID 60 (I): N 119.074 119.074 121.644 -2.570 RESID 60 (I): HA 3.688 3.688 3.602 0.086 RESID 60 (I): C 174.424 174.424 178.077 -3.653 RESID 60 (I): CA 65.274 65.274 65.823 -0.549 RESID 60 (I): CB 38.447 38.447 37.573 0.874 RESID 60 (I): H 8.429 8.429 8.240 0.189 RESID 61 (N): N 120.038 120.038 117.431 2.607 RESID 61 (N): HA 4.301 4.301 4.278 0.023 RESID 61 (N): C 174.271 174.271 177.554 -3.283 RESID 61 (N): CA 56.556 56.556 55.925 0.631 RESID 61 (N): CB 38.283 38.283 38.334 -0.050 RESID 61 (N): H 8.025 8.025 8.438 -0.413 RESID 62 (N): N 119.502 119.502 118.773 0.729 RESID 62 (N): HA 4.310 4.310 4.430 -0.120 RESID 62 (N): C 176.042 176.042 176.921 -0.879 RESID 62 (N): CA 56.548 56.548 56.592 -0.044 RESID 62 (N): CB 38.721 38.721 38.623 0.098 RESID 62 (N): H 8.042 8.042 8.202 -0.160 RESID 63 (A): N 119.769 119.769 122.469 -2.700 RESID 63 (A): HA 3.686 3.686 3.852 -0.166 RESID 63 (A): C 173.564 173.564 179.161 -5.597 RESID 63 (A): CA 55.540 55.540 54.806 0.734 RESID 63 (A): CB 18.506 18.506 17.852 0.654 RESID 63 (A): H 7.944 7.944 8.395 -0.451 RESID 64 (H): N 115.292 115.292 118.253 -2.961 RESID 64 (H): HA 3.527 3.527 4.151 -0.624 RESID 64 (H): CA 60.384 60.384 59.190 1.194 RESID 64 (H): CB 29.935 29.935 29.642 0.293 RESID 64 (H): H 8.055 8.055 8.354 -0.299 RESID 65 (A): N 122.093 122.093 120.970 1.123 RESID 65 (A): HA 3.506 3.506 4.006 -0.500 RESID 65 (A): C 172.454 172.454 179.181 -6.727 RESID 65 (A): CA 54.991 54.991 53.533 1.458 RESID 65 (A): CB 18.138 18.138 19.961 -1.823 RESID 65 (A): H 7.944 7.944 7.532 0.412 RESID 66 (I): N 115.954 115.954 118.614 -2.660 RESID 66 (I): HA 3.458 3.458 3.629 -0.171 RESID 66 (I): C 175.394 175.394 178.485 -3.091 RESID 66 (I): CA 63.608 63.608 63.781 -0.173 RESID 66 (I): CB 37.989 37.989 36.315 1.674 RESID 66 (I): H 7.358 7.358 7.963 -0.605 RESID 67 (L): N 111.268 111.268 115.720 -4.452 RESID 67 (L): HA 3.675 3.675 4.013 -0.338 RESID 67 (L): C 174.490 174.490 177.845 -3.355 RESID 67 (L): CA 56.567 56.567 55.664 0.903 RESID 67 (L): CB 42.054 42.054 39.823 2.231 RESID 67 (L): H 7.743 7.743 7.591 0.152 RESID 68 (T): N 103.399 103.399 110.601 -7.202 RESID 68 (T): HA 4.023 4.023 4.228 -0.205 RESID 68 (T): C 178.796 178.796 173.949 4.847 RESID 68 (T): CA 61.672 61.672 61.995 -0.323 RESID 68 (T): CB 69.052 69.052 69.054 -0.002 RESID 68 (T): H 7.104 7.104 7.359 -0.255 RESID 69 (D): N 125.057 125.057 121.507 3.550 RESID 69 (D): HA 4.701 4.701 4.666 0.035 RESID 69 (D): C 177.204 177.204 176.315 0.889 RESID 69 (D): CA 52.759 52.759 52.832 -0.073 RESID 69 (D): CB 42.751 42.751 43.477 -0.726 RESID 69 (D): H 7.076 7.076 7.502 -0.426 RESID 70 (A): N 128.178 128.178 129.101 -0.923 RESID 70 (A): HA 3.897 3.897 4.059 -0.162 RESID 70 (A): C 171.909 171.909 179.036 -7.127 RESID 70 (A): CA 55.826 55.826 55.090 0.736 RESID 70 (A): CB 18.474 18.474 18.790 -0.316 RESID 70 (A): H 8.761 8.761 8.720 0.041 RESID 71 (T): N 113.629 113.629 115.552 -1.923 RESID 71 (T): HA 3.981 3.981 4.067 -0.086 RESID 71 (T): C 175.038 175.038 176.733 -1.695 RESID 71 (T): CA 66.164 66.164 66.242 -0.078 RESID 71 (T): CB 68.319 68.319 68.973 -0.654 RESID 71 (T): H 7.957 7.957 8.009 -0.052 RESID 72 (K): N 122.501 122.501 120.641 1.860 RESID 72 (K): HA 3.810 3.810 4.133 -0.323 RESID 72 (K): C 173.814 173.814 178.992 -5.178 RESID 72 (K): CA 60.291 60.291 59.328 0.963 RESID 72 (K): CB 32.806 32.806 32.099 0.707 RESID 72 (K): H 8.309 8.309 9.163 -0.854 RESID 73 (R): N 120.595 120.595 118.986 1.609 RESID 73 (R): HA 3.603 3.603 4.131 -0.528 RESID 73 (R): C 174.477 174.477 177.858 -3.381 RESID 73 (R): CA 60.829 60.829 58.803 2.026 RESID 73 (R): H 9.258 9.258 7.756 1.502 RESID 74 (N): N 115.425 115.425 119.236 -3.811 RESID 74 (N): HA 4.431 4.431 4.471 -0.040 RESID 74 (N): C 174.296 174.296 177.948 -3.652 RESID 74 (N): CA 56.710 56.710 56.640 0.070 RESID 74 (N): CB 38.730 38.730 38.368 0.362 RESID 74 (N): H 7.534 7.534 7.828 -0.294 RESID 75 (I): N 119.020 119.020 118.361 0.659 RESID 75 (I): HA 3.633 3.633 3.813 -0.180 RESID 75 (I): C 174.667 174.667 177.316 -2.649 RESID 75 (I): CA 65.505 65.505 63.810 1.695 RESID 75 (I): CB 38.225 38.225 36.435 1.790 RESID 75 (I): H 7.656 7.656 8.331 -0.675 RESID 76 (Y): N 121.913 121.913 122.643 -0.730 RESID 76 (Y): HA 4.015 4.015 4.045 -0.030 RESID 76 (Y): C 173.323 173.323 176.896 -3.573 RESID 76 (Y): CA 61.547 61.547 61.955 -0.408 RESID 76 (Y): CB 38.753 38.753 38.297 0.455 RESID 76 (Y): H 8.894 8.894 7.788 1.106 RESID 77 (D): N 120.151 120.151 117.348 2.803 RESID 77 (D): HA 4.337 4.337 4.322 0.015 RESID 77 (D): C 174.321 174.321 177.711 -3.390 RESID 77 (D): CA 56.919 56.919 55.625 1.294 RESID 77 (D): CB 39.985 39.985 41.200 -1.216 RESID 77 (D): H 9.151 9.151 7.792 1.359 RESID 78 (K): N 117.659 117.659 118.367 -0.708 RESID 78 (K): HA 3.927 3.927 4.000 -0.074 RESID 78 (K): C 174.237 174.237 177.232 -2.995 RESID 78 (K): CA 58.413 58.413 58.564 -0.151 RESID 78 (K): CB 33.642 33.642 32.953 0.689 RESID 78 (K): H 7.378 7.378 7.670 -0.292 RESID 79 (Y): N 115.151 115.151 114.666 0.485 RESID 79 (Y): HA 4.621 4.621 4.757 -0.136 RESID 79 (Y): C 175.424 175.424 177.742 -2.318 RESID 79 (Y): CA 56.573 56.573 58.789 -2.216 RESID 79 (Y): H 8.505 8.505 8.122 0.383 RESID 80 (G): N 110.813 110.813 107.513 3.300 RESID 80 (G): C 177.481 177.481 175.978 1.503 RESID 80 (G): CA 45.545 45.545 46.474 -0.929 RESID 80 (G): H 8.222 8.222 8.551 -0.329 RESID 81 (S): N 117.578 117.578 116.837 0.741 RESID 81 (S): C 174.532 174.532 176.302 -1.770 RESID 81 (S): CA 61.579 61.579 60.696 0.883 RESID 81 (S): H 8.883 8.883 8.038 0.845 RESID 82 (L): N 123.998 123.998 120.990 3.008 RESID 82 (L): HA 4.271 4.271 4.508 -0.237 RESID 82 (L): C 173.400 173.400 178.528 -5.128 RESID 82 (L): CA 57.932 57.932 57.094 0.838 RESID 82 (L): CB 41.387 41.387 41.826 -0.439 RESID 82 (L): H 8.920 8.920 8.119 0.801 RESID 83 (G): N 105.677 105.677 107.337 -1.660 RESID 83 (G): C 177.230 177.230 176.171 1.059 RESID 83 (G): CA 47.648 47.648 47.623 0.025 RESID 83 (G): H 7.565 7.565 8.772 -1.207 RESID 84 (L): N 119.542 119.542 122.351 -2.809 RESID 84 (L): HA 4.059 4.059 4.245 -0.186 RESID 84 (L): C 173.036 173.036 178.194 -5.158 RESID 84 (L): CA 57.433 57.433 56.970 0.463 RESID 84 (L): H 7.495 7.495 7.725 -0.230 RESID 85 (Y): N 121.424 121.424 118.851 2.573 RESID 85 (Y): HA 4.258 4.258 4.281 -0.023 RESID 85 (Y): CA 60.970 60.970 60.657 0.313 RESID 85 (Y): CB 38.308 38.308 38.507 -0.199 RESID 85 (Y): H 7.894 7.894 7.790 0.104 RESID 86 (V): N 120.088 120.088 120.002 0.086 RESID 86 (V): HA 3.276 3.276 3.239 0.037 RESID 86 (V): C 174.300 174.300 176.932 -2.632 RESID 86 (V): CA 66.309 66.309 64.373 1.936 RESID 86 (V): CB 31.674 31.674 31.835 -0.161 RESID 86 (V): H 8.402 8.402 8.057 0.345 RESID 87 (A): N 121.800 121.800 122.027 -0.227 RESID 87 (A): HA 3.737 3.737 4.122 -0.385 RESID 87 (A): C 172.312 172.312 179.670 -7.358 RESID 87 (A): CA 54.443 54.443 55.928 -1.485 RESID 87 (A): CB 18.401 18.401 17.920 0.481 RESID 87 (A): H 8.317 8.317 7.868 0.449 RESID 88 (E): N 118.012 118.012 117.483 0.529 RESID 88 (E): HA 3.875 3.875 3.972 -0.097 RESID 88 (E): C 174.071 174.071 178.707 -4.636 RESID 88 (E): CA 58.766 58.766 59.258 -0.492 RESID 88 (E): CB 29.549 29.549 29.074 0.475 RESID 88 (E): H 7.777 7.777 8.587 -0.810 RESID 89 (Q): N 116.164 116.164 116.040 0.124 RESID 89 (Q): HA 3.711 3.711 4.185 -0.474 RESID 89 (Q): C 174.572 174.572 177.095 -2.523 RESID 89 (Q): CA 57.045 57.045 57.546 -0.501 RESID 89 (Q): CB 28.664 28.664 28.592 0.072 RESID 89 (Q): H 7.704 7.704 7.918 -0.214 RESID 90 (F): N 114.734 114.734 119.110 -4.376 RESID 90 (F): HA 4.710 4.710 4.628 0.082 RESID 90 (F): C 175.715 175.715 176.477 -0.762 RESID 90 (F): CA 57.405 57.405 59.209 -1.804 RESID 90 (F): CB 40.203 40.203 40.109 0.094 RESID 90 (F): H 8.241 8.241 8.496 -0.255 RESID 91 (G): N 111.234 111.234 105.992 5.242 RESID 91 (G): C 176.788 176.788 174.519 2.269 RESID 91 (G): CA 45.170 45.170 45.040 0.130 RESID 91 (G): H 7.668 7.668 8.242 -0.574 RESID 92 (E): N 123.392 123.392 117.588 5.804 RESID 92 (E): HA 3.842 3.842 3.756 0.086 RESID 92 (E): C 174.798 174.798 176.660 -1.862 RESID 92 (E): CA 59.258 59.258 59.637 -0.379 RESID 92 (E): CB 29.618 29.618 27.940 1.678 RESID 92 (E): H 8.793 8.793 8.287 0.506 RESID 93 (E): N 118.621 118.621 118.002 0.619 RESID 93 (E): HA 4.185 4.185 4.142 0.043 RESID 93 (E): C 175.143 175.143 178.348 -3.205 RESID 93 (E): CA 57.885 57.885 58.369 -0.484 RESID 93 (E): CB 29.067 29.067 29.714 -0.647 RESID 93 (E): H 9.356 9.356 8.467 0.889 RESID 94 (N): N 116.563 116.563 120.072 -3.509 RESID 94 (N): HA 4.911 4.911 4.576 0.335 RESID 94 (N): C 176.192 176.192 177.552 -1.360 RESID 94 (N): CA 53.311 53.311 56.113 -2.802 RESID 94 (N): CB 39.744 39.744 38.450 1.294 RESID 94 (N): H 7.881 7.881 7.862 0.019 RESID 95 (V): N 119.858 119.858 118.154 1.704 RESID 95 (V): HA 3.740 3.740 3.784 -0.044 RESID 95 (V): C 175.715 175.715 177.352 -1.637 RESID 95 (V): CA 65.498 65.498 65.573 -0.075 RESID 95 (V): CB 31.966 31.966 31.280 0.686 RESID 95 (V): H 7.405 7.405 8.093 -0.688 RESID 96 (N): N 116.409 116.409 118.073 -1.664 RESID 96 (N): HA 4.458 4.458 4.571 -0.113 RESID 96 (N): C 175.322 175.322 176.790 -1.468 RESID 96 (N): CA 55.718 55.718 55.811 -0.093 RESID 96 (N): CB 38.216 38.216 38.404 -0.188 RESID 96 (N): H 8.356 8.356 7.879 0.477 RESID 97 (T): N 111.266 111.266 113.863 -2.597 RESID 97 (T): HA 3.993 3.993 4.020 -0.027 RESID 97 (T): C 177.418 177.418 175.637 1.781 RESID 97 (T): CA 63.604 63.604 65.285 -1.681 RESID 97 (T): CB 69.162 69.162 68.815 0.347 RESID 97 (T): H 7.575 7.575 8.175 -0.600 RESID 98 (Y): N 119.963 119.963 117.680 2.283 RESID 98 (Y): HA 4.322 4.322 4.367 -0.045 RESID 98 (Y): CA 59.198 59.198 59.972 -0.774 RESID 98 (Y): CB 39.244 39.244 38.963 0.281 RESID 98 (Y): H 7.480 7.480 7.805 -0.325 RESID 99 (F): HA 4.560 4.560 4.537 0.023 RESID 99 (F): C 177.317 177.317 175.874 1.443 RESID 99 (F): CA 57.993 57.993 58.096 -0.103 RESID 99 (F): CB 40.642 40.642 40.438 0.203 N HA C CA CB H RESID 3 (D): -2.464 -0.148 -0.126 0.509 -0.101 -0.193 RESID 4 (Q): -1.309 -0.489 0.111 1.204 -0.174 -0.135 RESID 5 (R): -1.235 -0.363 -0.758 0.775 -1.333 -0.563 RESID 6 (Q): 2.417 -0.490 0.429 1.689 -3.104 0.528 RESID 7 (R): -1.834 0.244 -2.363 -3.284 0.698 -0.785 RESID 8 (S): 4.295 0.057 2.351 -2.736 1.025 -0.302 RESID 9 (L): 6.764 -0.217 -2.960 -1.621 0.807 0.769 RESID 10 (S): 0.135 0.115 2.020 -3.068 -0.367 0.298 RESID 11 (T): -0.695 -0.170 2.979 1.195 -0.142 0.168 RESID 12 (S): -3.612 -0.203 1.386 -0.041 -0.323 -0.361 RESID 13 (G): 2.647 ----- 4.181 0.100 ----- -0.160 RESID 14 (E): -1.811 -0.388 -1.468 0.813 -0.144 0.189 RESID 15 (S): 0.897 ----- ----- ----- ----- -0.374 RESID 16 (L): -1.848 -0.247 -4.412 -0.064 0.568 -0.204 RESID 17 (Y): -3.155 -0.447 -4.876 -0.071 -0.167 -1.198 RESID 18 (H): 1.735 0.063 ----- -0.581 -0.770 -0.116 RESID 19 (V): 3.046 -0.156 -1.540 0.470 -0.491 0.445 RESID 20 (L): -2.483 0.012 -1.127 -1.350 0.379 -0.656 RESID 21 (G): 2.868 ----- 3.273 0.696 ----- 0.406 RESID 22 (L): 3.615 -0.199 2.335 -0.529 2.623 0.196 RESID 23 (D): -0.438 -0.448 -1.233 -0.955 1.727 -0.448 RESID 24 (K): -2.504 -1.025 0.322 -0.522 1.388 -0.734 RESID 25 (N): -1.019 -0.258 2.029 0.103 -0.913 -0.131 RESID 26 (A): -1.073 -0.141 -2.094 0.482 0.762 0.214 RESID 27 (T): 0.560 0.125 -0.034 1.267 1.067 0.999 RESID 28 (S): -2.158 -0.033 -0.775 -0.365 -0.208 0.305 RESID 29 (D): -0.530 -0.018 -4.494 0.370 0.198 -0.326 RESID 30 (D): 1.683 -0.247 -6.119 0.758 -0.159 0.103 RESID 31 (I): 0.925 -0.074 -3.357 -0.004 0.312 -0.067 RESID 32 (K): -0.111 -0.316 -6.074 1.243 -0.082 0.284 RESID 33 (K): -1.479 -0.081 -6.840 0.301 0.378 0.584 RESID 34 (S): -0.593 0.077 -0.625 -0.495 -0.070 -0.394 RESID 35 (Y): -3.864 -0.157 -0.544 0.336 0.413 0.693 RESID 36 (R): -1.142 -0.104 -5.542 0.872 0.568 0.032 RESID 37 (K): -2.021 -0.036 -7.186 0.018 0.507 -0.876 RESID 38 (L): 2.309 -0.270 -4.827 0.952 0.168 0.589 RESID 39 (A): -0.239 0.040 -6.788 -0.025 -1.237 0.669 RESID 40 (L): -0.112 -0.190 -6.194 0.313 1.874 -0.731 RESID 41 (K): -3.322 0.017 -3.967 -0.313 0.665 -0.771 RESID 42 (Y): 0.126 -0.194 3.924 0.365 0.004 -0.171 RESID 43 (H): -2.123 -0.974 ----- 0.138 -0.232 -0.714 RESID 44 (P): ----- 0.106 -5.539 -0.198 0.213 ----- RESID 45 (D): 5.667 -0.099 -3.087 1.705 -0.564 2.466 RESID 46 (K): -1.760 0.131 -0.069 -1.476 0.866 -0.681 RESID 47 (N): -2.132 0.112 -3.141 0.475 2.157 -0.035 RESID 48 (P): ----- -0.263 -1.559 1.974 -1.110 ----- RESID 49 (D): 0.176 -0.078 1.179 -0.899 -0.707 0.376 RESID 50 (N): -3.623 0.499 3.842 -2.204 0.965 -0.997 RESID 51 (P): ----- -0.178 -4.035 1.297 0.145 ----- RESID 52 (E): -2.579 0.115 -4.567 -1.179 -0.116 -0.757 RESID 53 (A): 1.049 -0.220 -5.825 0.042 -0.410 -0.229 RESID 54 (A): -1.621 0.125 -8.233 0.440 -0.511 -0.478 RESID 55 (D): 0.598 0.078 -5.766 -0.548 -0.341 -0.590 RESID 56 (K): 1.004 0.007 -5.482 -0.011 -0.648 -0.182 RESID 57 (F): -0.603 -0.025 -2.711 -0.409 0.049 0.083 RESID 58 (K): -0.538 0.065 -5.680 -0.321 -0.070 -0.853 RESID 59 (E): 1.603 -0.049 -7.185 0.508 0.652 -0.253 RESID 60 (I): -2.570 0.086 -3.653 -0.549 0.874 0.189 RESID 61 (N): 2.607 0.023 -3.283 0.631 -0.050 -0.413 RESID 62 (N): 0.729 -0.120 -0.879 -0.044 0.098 -0.160 RESID 63 (A): -2.700 -0.166 -5.597 0.734 0.654 -0.451 RESID 64 (H): -2.961 -0.624 ----- 1.194 0.293 -0.299 RESID 65 (A): 1.123 -0.500 -6.727 1.458 -1.823 0.412 RESID 66 (I): -2.660 -0.171 -3.091 -0.173 1.674 -0.605 RESID 67 (L): -4.452 -0.338 -3.355 0.903 2.231 0.152 RESID 68 (T): -7.202 -0.205 4.847 -0.323 -0.002 -0.255 RESID 69 (D): 3.550 0.035 0.889 -0.073 -0.726 -0.426 RESID 70 (A): -0.923 -0.162 -7.127 0.736 -0.316 0.041 RESID 71 (T): -1.923 -0.086 -1.695 -0.078 -0.654 -0.052 RESID 72 (K): 1.860 -0.323 -5.178 0.963 0.707 -0.854 RESID 73 (R): 1.609 -0.528 -3.381 2.026 ----- 1.502 RESID 74 (N): -3.811 -0.040 -3.652 0.070 0.362 -0.294 RESID 75 (I): 0.659 -0.180 -2.649 1.695 1.790 -0.675 RESID 76 (Y): -0.730 -0.030 -3.573 -0.408 0.455 1.106 RESID 77 (D): 2.803 0.015 -3.390 1.294 -1.216 1.359 RESID 78 (K): -0.708 -0.074 -2.995 -0.151 0.689 -0.292 RESID 79 (Y): 0.485 -0.136 -2.318 -2.216 ----- 0.383 RESID 80 (G): 3.300 ----- 1.503 -0.929 ----- -0.329 RESID 81 (S): 0.741 ----- -1.770 0.883 ----- 0.845 RESID 82 (L): 3.008 -0.237 -5.128 0.838 -0.439 0.801 RESID 83 (G): -1.660 ----- 1.059 0.025 ----- -1.207 RESID 84 (L): -2.809 -0.186 -5.158 0.463 ----- -0.230 RESID 85 (Y): 2.573 -0.023 ----- 0.313 -0.199 0.104 RESID 86 (V): 0.086 0.037 -2.632 1.936 -0.161 0.345 RESID 87 (A): -0.227 -0.385 -7.358 -1.485 0.481 0.449 RESID 88 (E): 0.529 -0.097 -4.636 -0.492 0.475 -0.810 RESID 89 (Q): 0.124 -0.474 -2.523 -0.501 0.072 -0.214 RESID 90 (F): -4.376 0.082 -0.762 -1.804 0.094 -0.255 RESID 91 (G): 5.242 ----- 2.269 0.130 ----- -0.574 RESID 92 (E): 5.804 0.086 -1.862 -0.379 1.678 0.506 RESID 93 (E): 0.619 0.043 -3.205 -0.484 -0.647 0.889 RESID 94 (N): -3.509 0.335 -1.360 -2.802 1.294 0.019 RESID 95 (V): 1.704 -0.044 -1.637 -0.075 0.686 -0.688 RESID 96 (N): -1.664 -0.113 -1.468 -0.093 -0.188 0.477 RESID 97 (T): -2.597 -0.027 1.781 -1.681 0.347 -0.600 RESID 98 (Y): 2.283 -0.045 ----- -0.774 0.281 -0.325 RESID 99 (F): ----- 0.023 1.443 -0.103 0.203 ----- DATA CS_STAT_INFO N RMS: 2.531 ppm Count: 93 Average Difference: 0.193 +/- 2.537 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 101 Average Difference: 0.107 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 3.821 ppm Count: 92 Average Difference: 2.258 +/- 3.099 ppm DATA CS_STAT_INFO CA RMS: 1.082 ppm Count: 97 Average Difference: 0.003 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 88 Average Difference: -0.155 +/- 0.922 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 93 Average Difference: 0.059 +/- 0.618 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.610 -0.319 RESID 2 (A): C 175.019 175.019 176.316 -1.297 RESID 2 (A): CA 52.571 52.571 51.381 1.190 RESID 2 (A): CB 19.119 19.119 20.009 -0.890 RESID 3 (D): N 120.192 120.192 121.853 -1.661 RESID 3 (D): HA 4.485 4.485 4.655 -0.170 RESID 3 (D): C 175.549 175.549 175.298 0.251 RESID 3 (D): CA 54.252 54.252 54.261 -0.009 RESID 3 (D): CB 41.232 41.232 41.742 -0.510 RESID 3 (D): H 8.336 8.336 8.523 -0.187 RESID 4 (Q): N 121.286 121.286 120.370 0.916 RESID 4 (Q): HA 4.202 4.202 4.541 -0.339 RESID 4 (Q): C 175.579 175.579 175.776 -0.197 RESID 4 (Q): CA 56.326 56.326 54.799 1.527 RESID 4 (Q): CB 29.117 29.117 30.833 -1.716 RESID 4 (Q): H 8.404 8.404 7.980 0.424 RESID 5 (R): N 121.138 121.138 119.266 1.872 RESID 5 (R): HA 4.164 4.164 4.055 0.109 RESID 5 (R): C 175.327 175.327 176.425 -1.098 RESID 5 (R): CA 56.776 56.776 58.304 -1.528 RESID 5 (R): CB 30.511 30.511 30.164 0.347 RESID 5 (R): H 8.281 8.281 8.748 -0.467 RESID 6 (Q): N 120.348 120.348 120.364 -0.016 RESID 6 (Q): HA 4.189 4.189 4.578 -0.389 RESID 6 (Q): C 175.838 175.838 175.472 0.366 RESID 6 (Q): CA 56.208 56.208 54.688 1.520 RESID 6 (Q): CB 29.131 29.131 29.187 -0.056 RESID 6 (Q): H 8.253 8.253 8.428 -0.175 RESID 7 (R): N 121.761 121.761 123.600 -1.839 RESID 7 (R): HA 4.241 4.241 4.357 -0.116 RESID 7 (R): C 175.708 175.708 178.028 -2.320 RESID 7 (R): CA 56.336 56.336 58.054 -1.718 RESID 7 (R): CB 30.771 30.771 29.894 0.877 RESID 7 (R): H 8.211 8.211 8.557 -0.346 RESID 8 (S): N 116.450 116.450 115.892 0.558 RESID 8 (S): HA 4.384 4.384 4.345 0.039 RESID 8 (S): C 177.569 177.569 175.844 1.725 RESID 8 (S): CA 58.298 58.298 61.040 -2.742 RESID 8 (S): CB 63.786 63.786 62.856 0.930 RESID 8 (S): H 8.220 8.220 8.693 -0.473 RESID 9 (L): N 123.709 123.709 116.003 7.706 RESID 9 (L): HA 4.354 4.354 4.503 -0.149 RESID 9 (L): C 174.915 174.915 177.452 -2.537 RESID 9 (L): CA 54.976 54.976 55.982 -1.006 RESID 9 (L): CB 42.678 42.678 41.078 1.600 RESID 9 (L): H 8.091 8.091 7.856 0.235 RESID 10 (S): N 115.478 115.478 115.318 0.160 RESID 10 (S): HA 4.561 4.561 4.579 -0.018 RESID 10 (S): C 177.096 177.096 174.179 2.917 RESID 10 (S): CA 58.016 58.016 59.613 -1.597 RESID 10 (S): CB 64.062 64.062 63.853 0.209 RESID 10 (S): H 8.187 8.187 8.161 0.026 RESID 11 (T): N 114.393 114.393 114.047 0.346 RESID 11 (T): HA 4.516 4.516 4.560 -0.044 RESID 11 (T): C 177.232 177.232 174.851 2.381 RESID 11 (T): CA 61.740 61.740 60.549 1.191 RESID 11 (T): CB 69.478 69.478 69.840 -0.362 RESID 11 (T): H 8.180 8.180 7.249 0.931 RESID 12 (S): N 117.125 117.125 120.633 -3.508 RESID 12 (S): HA 4.391 4.391 4.449 -0.058 RESID 12 (S): C 176.856 176.856 175.603 1.253 RESID 12 (S): CA 58.537 58.537 58.197 0.340 RESID 12 (S): CB 63.915 63.915 63.623 0.292 RESID 12 (S): H 8.171 8.171 8.770 -0.599 RESID 13 (G): N 111.544 111.544 108.857 2.687 RESID 13 (G): C 178.243 178.243 174.171 4.072 RESID 13 (G): CA 45.480 45.480 44.627 0.854 RESID 13 (G): H 8.381 8.381 8.118 0.263 RESID 14 (E): N 119.223 119.223 121.005 -1.782 RESID 14 (E): HA 4.440 4.440 4.692 -0.252 RESID 14 (E): C 174.876 174.876 175.496 -0.620 RESID 14 (E): CA 56.424 56.424 56.002 0.422 RESID 14 (E): CB 30.978 30.978 31.234 -0.256 RESID 14 (E): H 8.149 8.149 7.810 0.339 RESID 15 (S): N 117.752 117.752 117.249 0.503 RESID 15 (S): H 8.437 8.437 8.539 -0.102 RESID 16 (L): N 121.072 121.072 122.617 -1.545 RESID 16 (L): HA 3.861 3.861 4.097 -0.236 RESID 16 (L): C 174.423 174.423 179.019 -4.596 RESID 16 (L): CA 57.425 57.425 57.881 -0.456 RESID 16 (L): CB 41.676 41.676 41.262 0.414 RESID 16 (L): H 8.233 8.233 8.459 -0.226 RESID 17 (Y): N 111.961 111.961 115.843 -3.882 RESID 17 (Y): HA 3.662 3.662 4.070 -0.408 RESID 17 (Y): C 173.256 173.256 177.845 -4.589 RESID 17 (Y): CA 61.866 61.866 62.377 -0.511 RESID 17 (Y): CB 37.407 37.407 37.596 -0.189 RESID 17 (Y): H 6.929 6.929 7.966 -1.037 RESID 18 (H): N 119.254 119.254 116.436 2.818 RESID 18 (H): HA 4.439 4.439 4.290 0.149 RESID 18 (H): CA 58.914 58.914 59.312 -0.398 RESID 18 (H): CB 29.615 29.615 30.145 -0.530 RESID 18 (H): H 7.672 7.672 8.326 -0.654 RESID 19 (V): N 120.746 120.746 117.686 3.060 RESID 19 (V): HA 3.705 3.705 3.840 -0.135 RESID 19 (V): C 175.643 175.643 177.189 -1.546 RESID 19 (V): CA 65.533 65.533 65.154 0.379 RESID 19 (V): CB 31.465 31.465 31.512 -0.047 RESID 19 (V): H 7.883 7.883 7.406 0.477 RESID 20 (L): N 114.576 114.576 118.358 -3.782 RESID 20 (L): HA 4.361 4.361 4.448 -0.087 RESID 20 (L): C 175.746 175.746 177.315 -1.569 RESID 20 (L): CA 53.281 53.281 54.915 -1.634 RESID 20 (L): CB 42.900 42.900 41.845 1.055 RESID 20 (L): H 6.626 6.626 7.230 -0.604 RESID 21 (G): N 109.239 109.239 107.637 1.602 RESID 21 (G): C 177.637 177.637 174.579 3.058 RESID 21 (G): CA 46.283 46.283 46.288 -0.005 RESID 21 (G): H 7.991 7.991 7.762 0.229 RESID 22 (L): N 119.495 119.495 116.734 2.761 RESID 22 (L): HA 4.767 4.767 4.948 -0.181 RESID 22 (L): C 177.306 177.306 175.818 1.488 RESID 22 (L): CA 52.882 52.882 53.185 -0.303 RESID 22 (L): CB 45.907 45.907 43.779 2.128 RESID 22 (L): H 7.765 7.765 7.563 0.202 RESID 23 (D): N 118.518 118.518 118.759 -0.241 RESID 23 (D): HA 4.589 4.589 4.785 -0.196 RESID 23 (D): C 176.597 176.597 177.497 -0.900 RESID 23 (D): CA 52.031 52.031 53.242 -1.211 RESID 23 (D): CB 43.481 43.481 41.884 1.597 RESID 23 (D): H 7.977 7.977 8.360 -0.383 RESID 24 (K): N 115.499 115.499 118.867 -3.368 RESID 24 (K): HA 2.152 2.152 3.103 -0.951 RESID 24 (K): C 176.231 176.231 176.013 0.218 RESID 24 (K): CA 57.067 57.067 57.059 0.009 RESID 24 (K): CB 32.362 32.362 31.566 0.796 RESID 24 (K): H 7.811 7.811 8.412 -0.601 RESID 25 (N): N 115.622 115.622 114.747 0.875 RESID 25 (N): HA 4.525 4.525 4.819 -0.294 RESID 25 (N): C 176.698 176.698 174.607 2.091 RESID 25 (N): CA 52.873 52.873 53.023 -0.150 RESID 25 (N): CB 38.074 38.074 39.150 -1.075 RESID 25 (N): H 7.817 7.817 7.991 -0.174 RESID 26 (A): N 122.970 122.970 124.235 -1.265 RESID 26 (A): HA 4.359 4.359 4.390 -0.031 RESID 26 (A): C 173.847 173.847 176.980 -3.133 RESID 26 (A): CA 52.917 52.917 52.844 0.073 RESID 26 (A): CB 20.967 20.967 19.592 1.375 RESID 26 (A): H 7.646 7.646 7.436 0.210 RESID 27 (T): N 113.252 113.252 114.402 -1.150 RESID 27 (T): HA 4.657 4.657 4.332 0.325 RESID 27 (T): C 175.986 175.986 176.186 -0.200 RESID 27 (T): CA 60.427 60.427 60.520 -0.093 RESID 27 (T): CB 71.702 71.702 71.006 0.696 RESID 27 (T): H 9.089 9.089 8.181 0.908 RESID 28 (S): N 115.961 115.961 118.945 -2.984 RESID 28 (S): HA 3.930 3.930 4.006 -0.076 RESID 28 (S): C 175.440 175.440 175.966 -0.526 RESID 28 (S): CA 62.515 62.515 62.869 -0.354 RESID 28 (S): CB 62.713 62.713 63.246 -0.533 RESID 28 (S): H 9.095 9.095 8.779 0.316 RESID 29 (D): N 119.797 119.797 120.902 -1.105 RESID 29 (D): HA 4.403 4.403 4.408 -0.005 RESID 29 (D): C 173.862 173.862 177.916 -4.054 RESID 29 (D): CA 57.783 57.783 57.211 0.572 RESID 29 (D): CB 41.051 41.051 41.022 0.029 RESID 29 (D): H 8.122 8.122 8.218 -0.096 RESID 30 (D): N 120.847 120.847 119.415 1.432 RESID 30 (D): HA 4.347 4.347 4.589 -0.242 RESID 30 (D): C 172.627 172.627 178.820 -6.193 RESID 30 (D): CA 57.689 57.689 57.089 0.600 RESID 30 (D): CB 40.982 40.982 41.073 -0.091 RESID 30 (D): H 7.851 7.851 7.784 0.067 RESID 31 (I): N 121.776 121.776 120.823 0.953 RESID 31 (I): HA 3.516 3.516 3.637 -0.121 RESID 31 (I): C 174.709 174.709 178.178 -3.469 RESID 31 (I): CA 65.486 65.486 65.386 0.100 RESID 31 (I): CB 38.241 38.241 37.934 0.308 RESID 31 (I): H 8.122 8.122 8.011 0.111 RESID 32 (K): N 119.510 119.510 120.355 -0.845 RESID 32 (K): HA 4.077 4.077 4.483 -0.406 RESID 32 (K): C 172.959 172.959 179.342 -6.383 RESID 32 (K): CA 60.835 60.835 59.625 1.210 RESID 32 (K): CB 32.504 32.504 32.591 -0.087 RESID 32 (K): H 8.172 8.172 8.112 0.060 RESID 33 (K): N 119.042 119.042 120.012 -0.970 RESID 33 (K): HA 3.968 3.968 4.087 -0.119 RESID 33 (K): C 172.323 172.323 178.927 -6.604 RESID 33 (K): CA 60.006 60.006 59.742 0.265 RESID 33 (K): CB 32.713 32.713 32.322 0.391 RESID 33 (K): H 8.342 8.342 8.250 0.092 RESID 34 (S): N 115.060 115.060 114.827 0.233 RESID 34 (S): HA 4.260 4.260 4.220 0.040 RESID 34 (S): C 175.503 175.503 176.540 -1.037 RESID 34 (S): CA 61.734 61.734 61.416 0.318 RESID 34 (S): CB 63.088 63.088 63.242 -0.154 RESID 34 (S): H 8.161 8.161 8.436 -0.275 RESID 35 (Y): N 119.241 119.241 123.183 -3.942 RESID 35 (Y): HA 3.874 3.874 4.198 -0.324 RESID 35 (Y): C 176.352 176.352 177.390 -1.038 RESID 35 (Y): CA 61.869 61.869 61.608 0.261 RESID 35 (Y): CB 38.790 38.790 38.257 0.533 RESID 35 (Y): H 8.499 8.499 7.839 0.660 RESID 36 (R): N 116.674 116.674 117.915 -1.241 RESID 36 (R): HA 3.453 3.453 3.473 -0.020 RESID 36 (R): C 173.135 173.135 178.626 -5.491 RESID 36 (R): CA 59.610 59.610 58.569 1.041 RESID 36 (R): CB 29.879 29.879 29.352 0.527 RESID 36 (R): H 7.967 7.967 7.860 0.107 RESID 37 (K): N 116.974 116.974 119.245 -2.271 RESID 37 (K): HA 3.970 3.970 3.994 -0.024 RESID 37 (K): C 172.489 172.489 179.639 -7.150 RESID 37 (K): CA 59.377 59.377 59.425 -0.048 RESID 37 (K): CB 32.757 32.757 32.219 0.538 RESID 37 (K): H 7.275 7.275 7.997 -0.722 RESID 38 (L): N 120.978 120.978 118.716 2.262 RESID 38 (L): HA 4.023 4.023 4.318 -0.295 RESID 38 (L): C 173.557 173.557 178.376 -4.819 RESID 38 (L): CA 57.404 57.404 56.515 0.889 RESID 38 (L): CB 42.368 42.368 42.157 0.211 RESID 38 (L): H 8.268 8.268 7.653 0.615 RESID 39 (A): N 122.700 122.700 123.226 -0.526 RESID 39 (A): HA 3.885 3.885 3.939 -0.054 RESID 39 (A): C 172.721 172.721 178.869 -6.148 RESID 39 (A): CA 55.440 55.440 55.356 0.084 RESID 39 (A): CB 16.950 16.950 18.234 -1.284 RESID 39 (A): H 9.043 9.043 8.344 0.699 RESID 40 (L): N 114.462 114.462 114.049 0.413 RESID 40 (L): HA 4.032 4.032 4.046 -0.014 RESID 40 (L): C 173.110 173.110 179.162 -6.052 RESID 40 (L): CA 57.309 57.309 56.618 0.691 RESID 40 (L): CB 42.034 42.034 40.165 1.869 RESID 40 (L): H 6.862 6.862 7.483 -0.621 RESID 41 (K): N 118.126 118.126 121.669 -3.543 RESID 41 (K): HA 3.842 3.842 3.775 0.067 RESID 41 (K): C 173.695 173.695 177.649 -3.954 RESID 41 (K): CA 58.742 58.742 59.019 -0.277 RESID 41 (K): CB 32.987 32.987 32.316 0.672 RESID 41 (K): H 7.135 7.135 7.674 -0.539 RESID 42 (Y): N 113.902 113.902 114.036 -0.134 RESID 42 (Y): HA 4.490 4.490 4.578 -0.088 RESID 42 (Y): C 178.884 178.884 174.566 4.318 RESID 42 (Y): CA 58.013 58.013 57.563 0.450 RESID 42 (Y): CB 38.510 38.510 38.160 0.350 RESID 42 (Y): H 7.756 7.756 7.920 -0.164 RESID 43 (H): N 120.909 120.909 122.652 -1.743 RESID 43 (H): HA 3.472 3.472 4.109 -0.637 RESID 43 (H): CA 56.899 56.899 56.604 0.295 RESID 43 (H): CB 31.125 31.125 31.402 -0.277 RESID 43 (H): H 7.134 7.134 7.738 -0.604 RESID 44 (P): HA 3.998 3.998 4.212 -0.214 RESID 44 (P): C 172.774 172.774 177.723 -4.949 RESID 44 (P): CA 65.605 65.605 65.448 0.157 RESID 44 (P): CB 31.610 31.610 31.792 -0.182 RESID 45 (D): N 121.379 121.379 116.834 4.545 RESID 45 (D): HA 4.357 4.357 4.549 -0.192 RESID 45 (D): C 173.968 173.968 176.869 -2.901 RESID 45 (D): CA 56.771 56.771 55.606 1.165 RESID 45 (D): CB 40.123 40.123 40.438 -0.314 RESID 45 (D): H 10.727 10.727 8.087 2.640 RESID 46 (K): N 115.902 115.902 118.076 -2.174 RESID 46 (K): HA 4.358 4.358 4.331 0.027 RESID 46 (K): C 176.450 176.450 175.914 0.536 RESID 46 (K): CA 54.774 54.774 56.026 -1.252 RESID 46 (K): CB 33.189 33.189 32.354 0.835 RESID 46 (K): H 7.475 7.475 8.124 -0.649 RESID 47 (N): N 117.709 117.709 119.152 -1.443 RESID 47 (N): HA 5.150 5.150 5.065 0.085 RESID 47 (N): C 170.657 170.657 173.329 -2.672 RESID 47 (N): CA 51.540 51.540 51.134 0.406 RESID 47 (N): CB 41.556 41.556 39.625 1.931 RESID 47 (N): H 7.410 7.410 7.489 -0.079 RESID 48 (P): HA 4.366 4.366 4.548 -0.182 RESID 48 (P): C 174.739 174.739 176.300 -1.561 RESID 48 (P): CA 64.112 64.112 62.504 1.608 RESID 48 (P): CB 31.524 31.524 32.496 -0.972 RESID 49 (D): N 117.619 117.619 117.461 0.158 RESID 49 (D): HA 4.377 4.377 4.455 -0.078 RESID 49 (D): C 177.335 177.335 175.914 1.421 RESID 49 (D): CA 54.585 54.585 55.307 -0.722 RESID 49 (D): CB 40.254 40.254 41.197 -0.943 RESID 49 (D): H 8.679 8.679 8.507 0.172 RESID 50 (N): N 114.537 114.537 117.567 -3.030 RESID 50 (N): HA 5.200 5.200 4.739 0.461 RESID 50 (N): C 178.245 178.245 174.824 3.421 RESID 50 (N): CA 50.135 50.135 51.324 -1.189 RESID 50 (N): CB 39.576 39.576 38.226 1.350 RESID 50 (N): H 7.341 7.341 8.029 -0.688 RESID 51 (P): HA 4.364 4.364 4.584 -0.220 RESID 51 (P): C 173.714 173.714 177.547 -3.833 RESID 51 (P): CA 64.618 64.618 63.104 1.514 RESID 51 (P): CB 32.101 32.101 32.048 0.053 RESID 52 (E): N 118.597 118.597 121.541 -2.944 RESID 52 (E): HA 4.188 4.188 4.072 0.116 RESID 52 (E): C 173.216 173.216 178.046 -4.830 RESID 52 (E): CA 58.950 58.950 60.323 -1.373 RESID 52 (E): CB 29.199 29.199 29.412 -0.213 RESID 52 (E): H 8.048 8.048 8.743 -0.695 RESID 53 (A): N 122.149 122.149 121.295 0.854 RESID 53 (A): HA 3.974 3.974 4.306 -0.332 RESID 53 (A): C 173.485 173.485 179.369 -5.884 RESID 53 (A): CA 55.071 55.071 55.029 0.042 RESID 53 (A): CB 17.777 17.777 18.100 -0.323 RESID 53 (A): H 7.606 7.606 8.389 -0.783 RESID 54 (A): N 119.475 119.475 121.033 -1.558 RESID 54 (A): HA 4.227 4.227 4.134 0.093 RESID 54 (A): C 171.125 171.125 179.157 -8.032 RESID 54 (A): CA 55.171 55.171 54.671 0.500 RESID 54 (A): CB 17.847 17.847 18.391 -0.544 RESID 54 (A): H 7.680 7.680 8.170 -0.490 RESID 55 (D): N 120.134 120.134 119.389 0.745 RESID 55 (D): HA 4.421 4.421 4.345 0.076 RESID 55 (D): C 173.088 173.088 178.893 -5.805 RESID 55 (D): CA 57.406 57.406 57.785 -0.379 RESID 55 (D): CB 40.329 40.329 40.660 -0.331 RESID 55 (D): H 7.983 7.983 8.395 -0.412 RESID 56 (K): N 120.915 120.915 120.169 0.746 RESID 56 (K): HA 3.910 3.910 3.951 -0.041 RESID 56 (K): C 173.210 173.210 178.693 -5.483 RESID 56 (K): CA 58.481 58.481 58.762 -0.281 RESID 56 (K): CB 30.908 30.908 31.723 -0.815 RESID 56 (K): H 7.758 7.758 8.172 -0.414 RESID 57 (F): N 120.024 120.024 120.299 -0.275 RESID 57 (F): HA 4.005 4.005 4.147 -0.142 RESID 57 (F): C 174.430 174.430 177.327 -2.897 RESID 57 (F): CA 61.540 61.540 59.841 1.699 RESID 57 (F): CB 39.088 39.088 38.572 0.516 RESID 57 (F): H 8.861 8.861 8.638 0.223 RESID 58 (K): N 119.306 119.306 119.661 -0.355 RESID 58 (K): HA 3.953 3.953 3.714 0.239 RESID 58 (K): C 172.875 172.875 178.683 -5.808 RESID 58 (K): CA 59.861 59.861 59.891 -0.030 RESID 58 (K): CB 32.309 32.309 32.370 -0.061 RESID 58 (K): H 7.846 7.846 8.268 -0.422 RESID 59 (E): N 119.732 119.732 118.706 1.026 RESID 59 (E): HA 4.049 4.049 4.134 -0.085 RESID 59 (E): C 171.935 171.935 178.993 -7.058 RESID 59 (E): CA 59.473 59.473 58.925 0.548 RESID 59 (E): CB 29.827 29.827 29.332 0.495 RESID 59 (E): H 7.732 7.732 7.940 -0.208 RESID 60 (I): N 119.074 119.074 121.836 -2.762 RESID 60 (I): HA 3.688 3.688 3.704 -0.016 RESID 60 (I): C 174.424 174.424 178.235 -3.811 RESID 60 (I): CA 65.274 65.274 66.160 -0.886 RESID 60 (I): CB 38.447 38.447 37.899 0.548 RESID 60 (I): H 8.429 8.429 8.689 -0.260 RESID 61 (N): N 120.038 120.038 117.039 2.999 RESID 61 (N): HA 4.301 4.301 4.338 -0.037 RESID 61 (N): C 174.271 174.271 177.454 -3.183 RESID 61 (N): CA 56.556 56.556 55.847 0.709 RESID 61 (N): CB 38.283 38.283 38.232 0.051 RESID 61 (N): H 8.025 8.025 8.567 -0.542 RESID 62 (N): N 119.502 119.502 119.170 0.332 RESID 62 (N): HA 4.310 4.310 4.409 -0.099 RESID 62 (N): C 176.042 176.042 177.086 -1.044 RESID 62 (N): CA 56.548 56.548 56.672 -0.124 RESID 62 (N): CB 38.721 38.721 38.623 0.098 RESID 62 (N): H 8.042 8.042 7.765 0.277 RESID 63 (A): N 119.769 119.769 122.110 -2.341 RESID 63 (A): HA 3.686 3.686 3.819 -0.133 RESID 63 (A): C 173.564 173.564 179.325 -5.761 RESID 63 (A): CA 55.540 55.540 54.819 0.721 RESID 63 (A): CB 18.506 18.506 18.056 0.450 RESID 63 (A): H 7.944 7.944 8.450 -0.506 RESID 64 (H): N 115.292 115.292 119.089 -3.797 RESID 64 (H): HA 3.527 3.527 4.144 -0.617 RESID 64 (H): CA 60.384 60.384 59.385 0.999 RESID 64 (H): CB 29.935 29.935 29.408 0.527 RESID 64 (H): H 8.055 8.055 8.298 -0.243 RESID 65 (A): N 122.093 122.093 120.437 1.656 RESID 65 (A): HA 3.506 3.506 4.040 -0.534 RESID 65 (A): C 172.454 172.454 178.551 -6.097 RESID 65 (A): CA 54.991 54.991 53.489 1.502 RESID 65 (A): CB 18.138 18.138 19.160 -1.022 RESID 65 (A): H 7.944 7.944 7.587 0.357 RESID 66 (I): N 115.954 115.954 117.638 -1.684 RESID 66 (I): HA 3.458 3.458 3.786 -0.328 RESID 66 (I): C 175.394 175.394 178.364 -2.970 RESID 66 (I): CA 63.608 63.608 62.834 0.774 RESID 66 (I): CB 37.989 37.989 36.929 1.060 RESID 66 (I): H 7.358 7.358 7.540 -0.182 RESID 67 (L): N 111.268 111.268 116.646 -5.378 RESID 67 (L): HA 3.675 3.675 3.986 -0.311 RESID 67 (L): C 174.490 174.490 178.383 -3.893 RESID 67 (L): CA 56.567 56.567 56.274 0.293 RESID 67 (L): CB 42.054 42.054 40.439 1.615 RESID 67 (L): H 7.743 7.743 7.867 -0.124 RESID 68 (T): N 103.399 103.399 109.854 -6.455 RESID 68 (T): HA 4.023 4.023 4.203 -0.180 RESID 68 (T): C 178.796 178.796 174.176 4.620 RESID 68 (T): CA 61.672 61.672 61.953 -0.281 RESID 68 (T): CB 69.052 69.052 68.866 0.186 RESID 68 (T): H 7.104 7.104 7.765 -0.661 RESID 69 (D): N 125.057 125.057 120.874 4.183 RESID 69 (D): HA 4.701 4.701 4.767 -0.066 RESID 69 (D): C 177.204 177.204 176.173 1.031 RESID 69 (D): CA 52.759 52.759 52.151 0.608 RESID 69 (D): CB 42.751 42.751 43.642 -0.891 RESID 69 (D): H 7.076 7.076 7.471 -0.395 RESID 70 (A): N 128.178 128.178 127.558 0.620 RESID 70 (A): HA 3.897 3.897 4.118 -0.221 RESID 70 (A): C 171.909 171.909 178.910 -7.001 RESID 70 (A): CA 55.826 55.826 55.078 0.748 RESID 70 (A): CB 18.474 18.474 18.964 -0.490 RESID 70 (A): H 8.761 8.761 8.643 0.118 RESID 71 (T): N 113.629 113.629 115.762 -2.133 RESID 71 (T): HA 3.981 3.981 4.072 -0.091 RESID 71 (T): C 175.038 175.038 176.742 -1.704 RESID 71 (T): CA 66.164 66.164 66.244 -0.080 RESID 71 (T): CB 68.319 68.319 68.944 -0.625 RESID 71 (T): H 7.957 7.957 7.882 0.075 RESID 72 (K): N 122.501 122.501 120.277 2.224 RESID 72 (K): HA 3.810 3.810 4.090 -0.280 RESID 72 (K): C 173.814 173.814 178.835 -5.021 RESID 72 (K): CA 60.291 60.291 59.638 0.653 RESID 72 (K): CB 32.806 32.806 32.185 0.620 RESID 72 (K): H 8.309 8.309 9.280 -0.971 RESID 73 (R): N 120.595 120.595 118.636 1.959 RESID 73 (R): HA 3.603 3.603 4.170 -0.567 RESID 73 (R): C 174.477 174.477 177.877 -3.400 RESID 73 (R): CA 60.829 60.829 58.569 2.260 RESID 73 (R): H 9.258 9.258 7.669 1.589 RESID 74 (N): N 115.425 115.425 119.439 -4.014 RESID 74 (N): HA 4.431 4.431 4.490 -0.059 RESID 74 (N): C 174.296 174.296 178.078 -3.782 RESID 74 (N): CA 56.710 56.710 56.744 -0.034 RESID 74 (N): CB 38.730 38.730 38.371 0.359 RESID 74 (N): H 7.534 7.534 7.883 -0.349 RESID 75 (I): N 119.020 119.020 118.175 0.845 RESID 75 (I): HA 3.633 3.633 3.886 -0.253 RESID 75 (I): C 174.667 174.667 177.144 -2.477 RESID 75 (I): CA 65.505 65.505 63.913 1.592 RESID 75 (I): CB 38.225 38.225 36.467 1.758 RESID 75 (I): H 7.656 7.656 8.170 -0.514 RESID 76 (Y): N 121.913 121.913 122.422 -0.509 RESID 76 (Y): HA 4.015 4.015 4.063 -0.048 RESID 76 (Y): C 173.323 173.323 177.303 -3.980 RESID 76 (Y): CA 61.547 61.547 61.798 -0.251 RESID 76 (Y): CB 38.753 38.753 38.205 0.548 RESID 76 (Y): H 8.894 8.894 7.755 1.139 RESID 77 (D): N 120.151 120.151 117.586 2.565 RESID 77 (D): HA 4.337 4.337 4.328 0.009 RESID 77 (D): C 174.321 174.321 177.475 -3.154 RESID 77 (D): CA 56.919 56.919 55.757 1.162 RESID 77 (D): CB 39.985 39.985 41.171 -1.186 RESID 77 (D): H 9.151 9.151 7.959 1.192 RESID 78 (K): N 117.659 117.659 118.365 -0.706 RESID 78 (K): HA 3.927 3.927 4.082 -0.155 RESID 78 (K): C 174.237 174.237 177.220 -2.983 RESID 78 (K): CA 58.413 58.413 58.047 0.366 RESID 78 (K): CB 33.642 33.642 33.185 0.457 RESID 78 (K): H 7.378 7.378 7.567 -0.189 RESID 79 (Y): N 115.151 115.151 115.945 -0.794 RESID 79 (Y): HA 4.621 4.621 4.551 0.070 RESID 79 (Y): C 175.424 175.424 177.306 -1.882 RESID 79 (Y): CA 56.573 56.573 59.242 -2.669 RESID 79 (Y): H 8.505 8.505 8.498 0.007 RESID 80 (G): N 110.813 110.813 106.725 4.088 RESID 80 (G): C 177.481 177.481 174.913 2.568 RESID 80 (G): CA 45.545 45.545 45.727 -0.182 RESID 80 (G): H 8.222 8.222 8.425 -0.203 RESID 81 (S): N 117.578 117.578 115.818 1.760 RESID 81 (S): C 174.532 174.532 176.451 -1.919 RESID 81 (S): CA 61.579 61.579 59.157 2.422 RESID 81 (S): H 8.883 8.883 8.252 0.631 RESID 82 (L): N 123.998 123.998 121.512 2.486 RESID 82 (L): HA 4.271 4.271 4.484 -0.213 RESID 82 (L): C 173.400 173.400 178.468 -5.068 RESID 82 (L): CA 57.932 57.932 57.452 0.480 RESID 82 (L): CB 41.387 41.387 41.492 -0.105 RESID 82 (L): H 8.920 8.920 8.182 0.738 RESID 83 (G): N 105.677 105.677 106.143 -0.466 RESID 83 (G): C 177.230 177.230 176.375 0.855 RESID 83 (G): CA 47.648 47.648 47.719 -0.071 RESID 83 (G): H 7.565 7.565 8.911 -1.346 RESID 84 (L): N 119.542 119.542 121.340 -1.798 RESID 84 (L): HA 4.059 4.059 4.170 -0.111 RESID 84 (L): C 173.036 173.036 177.842 -4.806 RESID 84 (L): CA 57.433 57.433 56.986 0.447 RESID 84 (L): H 7.495 7.495 7.624 -0.129 RESID 85 (Y): N 121.424 121.424 117.768 3.656 RESID 85 (Y): HA 4.258 4.258 4.320 -0.062 RESID 85 (Y): CA 60.970 60.970 60.486 0.484 RESID 85 (Y): CB 38.308 38.308 37.829 0.479 RESID 85 (Y): H 7.894 7.894 7.582 0.312 RESID 86 (V): N 120.088 120.088 119.717 0.371 RESID 86 (V): HA 3.276 3.276 3.466 -0.190 RESID 86 (V): C 174.300 174.300 177.300 -3.000 RESID 86 (V): CA 66.309 66.309 64.069 2.240 RESID 86 (V): CB 31.674 31.674 31.155 0.518 RESID 86 (V): H 8.402 8.402 8.425 -0.023 RESID 87 (A): N 121.800 121.800 122.003 -0.203 RESID 87 (A): HA 3.737 3.737 4.191 -0.454 RESID 87 (A): C 172.312 172.312 179.164 -6.852 RESID 87 (A): CA 54.443 54.443 54.789 -0.346 RESID 87 (A): CB 18.401 18.401 18.414 -0.013 RESID 87 (A): H 8.317 8.317 7.724 0.593 RESID 88 (E): N 118.012 118.012 117.672 0.340 RESID 88 (E): HA 3.875 3.875 4.052 -0.177 RESID 88 (E): C 174.071 174.071 179.048 -4.977 RESID 88 (E): CA 58.766 58.766 58.526 0.240 RESID 88 (E): CB 29.549 29.549 29.699 -0.150 RESID 88 (E): H 7.777 7.777 7.644 0.133 RESID 89 (Q): N 116.164 116.164 117.937 -1.773 RESID 89 (Q): HA 3.711 3.711 4.022 -0.311 RESID 89 (Q): C 174.572 174.572 177.808 -3.236 RESID 89 (Q): CA 57.045 57.045 58.078 -1.032 RESID 89 (Q): CB 28.664 28.664 29.105 -0.441 RESID 89 (Q): H 7.704 7.704 7.529 0.175 RESID 90 (F): N 114.734 114.734 116.726 -1.992 RESID 90 (F): HA 4.710 4.710 4.439 0.271 RESID 90 (F): C 175.715 175.715 175.995 -0.280 RESID 90 (F): CA 57.405 57.405 59.184 -1.779 RESID 90 (F): CB 40.203 40.203 40.102 0.101 RESID 90 (F): H 8.241 8.241 8.153 0.088 RESID 91 (G): N 111.234 111.234 106.577 4.657 RESID 91 (G): C 176.788 176.788 174.278 2.510 RESID 91 (G): CA 45.170 45.170 44.749 0.421 RESID 91 (G): H 7.668 7.668 7.510 0.158 RESID 92 (E): N 123.392 123.392 124.373 -0.981 RESID 92 (E): HA 3.842 3.842 3.866 -0.024 RESID 92 (E): C 174.798 174.798 178.013 -3.215 RESID 92 (E): CA 59.258 59.258 60.014 -0.756 RESID 92 (E): CB 29.618 29.618 29.750 -0.132 RESID 92 (E): H 8.793 8.793 8.662 0.131 RESID 93 (E): N 118.621 118.621 116.313 2.308 RESID 93 (E): HA 4.185 4.185 4.162 0.023 RESID 93 (E): C 175.143 175.143 177.437 -2.294 RESID 93 (E): CA 57.885 57.885 58.240 -0.355 RESID 93 (E): CB 29.067 29.067 28.994 0.073 RESID 93 (E): H 9.356 9.356 8.735 0.621 RESID 94 (N): N 116.563 116.563 118.083 -1.520 RESID 94 (N): HA 4.911 4.911 4.818 0.093 RESID 94 (N): C 176.192 176.192 177.728 -1.536 RESID 94 (N): CA 53.311 53.311 54.590 -1.278 RESID 94 (N): CB 39.744 39.744 39.701 0.043 RESID 94 (N): H 7.881 7.881 7.777 0.104 RESID 95 (V): N 119.858 119.858 119.420 0.438 RESID 95 (V): HA 3.740 3.740 3.627 0.113 RESID 95 (V): C 175.715 175.715 176.989 -1.274 RESID 95 (V): CA 65.498 65.498 66.949 -1.451 RESID 95 (V): CB 31.966 31.966 31.240 0.726 RESID 95 (V): H 7.405 7.405 8.512 -1.107 RESID 96 (N): N 116.409 116.409 117.472 -1.063 RESID 96 (N): HA 4.458 4.458 4.565 -0.107 RESID 96 (N): C 175.322 175.322 176.765 -1.443 RESID 96 (N): CA 55.718 55.718 55.711 0.007 RESID 96 (N): CB 38.216 38.216 38.148 0.068 RESID 96 (N): H 8.356 8.356 8.231 0.125 RESID 97 (T): N 111.266 111.266 113.911 -2.645 RESID 97 (T): HA 3.993 3.993 4.085 -0.092 RESID 97 (T): C 177.418 177.418 175.518 1.900 RESID 97 (T): CA 63.604 63.604 65.485 -1.881 RESID 97 (T): CB 69.162 69.162 69.046 0.116 RESID 97 (T): H 7.575 7.575 8.347 -0.772 RESID 98 (Y): N 119.963 119.963 119.885 0.078 RESID 98 (Y): HA 4.322 4.322 4.354 -0.032 RESID 98 (Y): CA 59.198 59.198 60.261 -1.062 RESID 98 (Y): CB 39.244 39.244 39.487 -0.243 RESID 98 (Y): H 7.480 7.480 7.840 -0.360 RESID 99 (F): HA 4.560 4.560 4.497 0.063 RESID 99 (F): C 177.317 177.317 175.546 1.771 RESID 99 (F): CA 57.993 57.993 58.594 -0.601 RESID 99 (F): CB 40.642 40.642 39.970 0.672 N HA C CA CB H RESID 3 (D): -1.661 -0.170 0.251 -0.009 -0.510 -0.187 RESID 4 (Q): 0.916 -0.339 -0.197 1.527 -1.716 0.424 RESID 5 (R): 1.872 0.109 -1.098 -1.528 0.347 -0.467 RESID 6 (Q): -0.016 -0.389 0.366 1.520 -0.056 -0.175 RESID 7 (R): -1.839 -0.116 -2.320 -1.718 0.877 -0.346 RESID 8 (S): 0.558 0.039 1.725 -2.742 0.930 -0.473 RESID 9 (L): 7.706 -0.149 -2.537 -1.006 1.600 0.235 RESID 10 (S): 0.160 -0.018 2.917 -1.597 0.209 0.026 RESID 11 (T): 0.346 -0.044 2.381 1.191 -0.362 0.931 RESID 12 (S): -3.508 -0.058 1.253 0.340 0.292 -0.599 RESID 13 (G): 2.687 ----- 4.072 0.854 ----- 0.263 RESID 14 (E): -1.782 -0.252 -0.620 0.422 -0.256 0.339 RESID 15 (S): 0.503 ----- ----- ----- ----- -0.102 RESID 16 (L): -1.545 -0.236 -4.596 -0.456 0.414 -0.226 RESID 17 (Y): -3.882 -0.408 -4.589 -0.511 -0.189 -1.037 RESID 18 (H): 2.818 0.149 ----- -0.398 -0.530 -0.654 RESID 19 (V): 3.060 -0.135 -1.546 0.379 -0.047 0.477 RESID 20 (L): -3.782 -0.087 -1.569 -1.634 1.055 -0.604 RESID 21 (G): 1.602 ----- 3.058 -0.005 ----- 0.229 RESID 22 (L): 2.761 -0.181 1.488 -0.303 2.128 0.202 RESID 23 (D): -0.241 -0.196 -0.900 -1.211 1.597 -0.383 RESID 24 (K): -3.368 -0.951 0.218 0.009 0.796 -0.601 RESID 25 (N): 0.875 -0.294 2.091 -0.150 -1.075 -0.174 RESID 26 (A): -1.265 -0.031 -3.133 0.073 1.375 0.210 RESID 27 (T): -1.150 0.325 -0.200 -0.093 0.696 0.908 RESID 28 (S): -2.984 -0.076 -0.526 -0.354 -0.533 0.316 RESID 29 (D): -1.105 -0.005 -4.054 0.572 0.029 -0.096 RESID 30 (D): 1.432 -0.242 -6.193 0.600 -0.091 0.067 RESID 31 (I): 0.953 -0.121 -3.469 0.100 0.308 0.111 RESID 32 (K): -0.845 -0.406 -6.383 1.210 -0.087 0.060 RESID 33 (K): -0.970 -0.119 -6.604 0.265 0.391 0.092 RESID 34 (S): 0.233 0.040 -1.037 0.318 -0.154 -0.275 RESID 35 (Y): -3.942 -0.324 -1.038 0.261 0.533 0.660 RESID 36 (R): -1.241 -0.020 -5.491 1.041 0.527 0.107 RESID 37 (K): -2.271 -0.024 -7.150 -0.048 0.538 -0.722 RESID 38 (L): 2.262 -0.295 -4.819 0.889 0.211 0.615 RESID 39 (A): -0.526 -0.054 -6.148 0.084 -1.284 0.699 RESID 40 (L): 0.413 -0.014 -6.052 0.691 1.869 -0.621 RESID 41 (K): -3.543 0.067 -3.954 -0.277 0.672 -0.539 RESID 42 (Y): -0.134 -0.088 4.318 0.450 0.350 -0.164 RESID 43 (H): -1.743 -0.637 ----- 0.295 -0.277 -0.604 RESID 44 (P): ----- -0.214 -4.949 0.157 -0.182 ----- RESID 45 (D): 4.545 -0.192 -2.901 1.165 -0.314 2.640 RESID 46 (K): -2.174 0.027 0.536 -1.252 0.835 -0.649 RESID 47 (N): -1.443 0.085 -2.672 0.406 1.931 -0.079 RESID 48 (P): ----- -0.182 -1.561 1.608 -0.972 ----- RESID 49 (D): 0.158 -0.078 1.421 -0.722 -0.943 0.172 RESID 50 (N): -3.030 0.461 3.421 -1.189 1.350 -0.688 RESID 51 (P): ----- -0.220 -3.833 1.514 0.053 ----- RESID 52 (E): -2.944 0.116 -4.830 -1.373 -0.213 -0.695 RESID 53 (A): 0.854 -0.332 -5.884 0.042 -0.323 -0.783 RESID 54 (A): -1.558 0.093 -8.032 0.500 -0.544 -0.490 RESID 55 (D): 0.745 0.076 -5.805 -0.379 -0.331 -0.412 RESID 56 (K): 0.746 -0.041 -5.483 -0.281 -0.815 -0.414 RESID 57 (F): -0.275 -0.142 -2.897 1.699 0.516 0.223 RESID 58 (K): -0.355 0.239 -5.808 -0.030 -0.061 -0.422 RESID 59 (E): 1.026 -0.085 -7.058 0.548 0.495 -0.208 RESID 60 (I): -2.762 -0.016 -3.811 -0.886 0.548 -0.260 RESID 61 (N): 2.999 -0.037 -3.183 0.709 0.051 -0.542 RESID 62 (N): 0.332 -0.099 -1.044 -0.124 0.098 0.277 RESID 63 (A): -2.341 -0.133 -5.761 0.721 0.450 -0.506 RESID 64 (H): -3.797 -0.617 ----- 0.999 0.527 -0.243 RESID 65 (A): 1.656 -0.534 -6.097 1.502 -1.022 0.357 RESID 66 (I): -1.684 -0.328 -2.970 0.774 1.060 -0.182 RESID 67 (L): -5.378 -0.311 -3.893 0.293 1.615 -0.124 RESID 68 (T): -6.455 -0.180 4.620 -0.281 0.186 -0.661 RESID 69 (D): 4.183 -0.066 1.031 0.608 -0.891 -0.395 RESID 70 (A): 0.620 -0.221 -7.001 0.748 -0.490 0.118 RESID 71 (T): -2.133 -0.091 -1.704 -0.080 -0.625 0.075 RESID 72 (K): 2.224 -0.280 -5.021 0.653 0.620 -0.971 RESID 73 (R): 1.959 -0.567 -3.400 2.260 ----- 1.589 RESID 74 (N): -4.014 -0.059 -3.782 -0.034 0.359 -0.349 RESID 75 (I): 0.845 -0.253 -2.477 1.592 1.758 -0.514 RESID 76 (Y): -0.509 -0.048 -3.980 -0.251 0.548 1.139 RESID 77 (D): 2.565 0.009 -3.154 1.162 -1.186 1.192 RESID 78 (K): -0.706 -0.155 -2.983 0.366 0.457 -0.189 RESID 79 (Y): -0.794 0.070 -1.882 -2.669 ----- 0.007 RESID 80 (G): 4.088 ----- 2.568 -0.182 ----- -0.203 RESID 81 (S): 1.760 ----- -1.919 2.422 ----- 0.631 RESID 82 (L): 2.486 -0.213 -5.068 0.480 -0.105 0.738 RESID 83 (G): -0.466 ----- 0.855 -0.071 ----- -1.346 RESID 84 (L): -1.798 -0.111 -4.806 0.447 ----- -0.129 RESID 85 (Y): 3.656 -0.062 ----- 0.484 0.479 0.312 RESID 86 (V): 0.371 -0.190 -3.000 2.240 0.518 -0.023 RESID 87 (A): -0.203 -0.454 -6.852 -0.346 -0.013 0.593 RESID 88 (E): 0.340 -0.177 -4.977 0.240 -0.150 0.133 RESID 89 (Q): -1.773 -0.311 -3.236 -1.032 -0.441 0.175 RESID 90 (F): -1.992 0.271 -0.280 -1.779 0.101 0.088 RESID 91 (G): 4.657 ----- 2.510 0.421 ----- 0.158 RESID 92 (E): -0.981 -0.024 -3.215 -0.756 -0.132 0.131 RESID 93 (E): 2.308 0.023 -2.294 -0.355 0.073 0.621 RESID 94 (N): -1.520 0.093 -1.536 -1.278 0.043 0.104 RESID 95 (V): 0.438 0.113 -1.274 -1.451 0.726 -1.107 RESID 96 (N): -1.063 -0.107 -1.443 0.007 0.068 0.125 RESID 97 (T): -2.645 -0.092 1.900 -1.881 0.116 -0.772 RESID 98 (Y): 0.078 -0.032 ----- -1.062 -0.243 -0.360 RESID 99 (F): ----- 0.063 1.771 -0.601 0.672 ----- DATA CS_STAT_INFO N RMS: 2.397 ppm Count: 93 Average Difference: 0.229 +/- 2.399 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 101 Average Difference: 0.110 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 3.782 ppm Count: 92 Average Difference: 2.245 +/- 3.061 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 97 Average Difference: -0.069 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 88 Average Difference: -0.181 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.594 ppm Count: 93 Average Difference: 0.045 +/- 0.595 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.548 -0.257 RESID 2 (A): C 175.019 175.019 176.344 -1.325 RESID 2 (A): CA 52.571 52.571 51.462 1.109 RESID 2 (A): CB 19.119 19.119 18.697 0.422 RESID 3 (D): N 120.192 120.192 122.335 -2.143 RESID 3 (D): HA 4.485 4.485 4.664 -0.179 RESID 3 (D): C 175.549 175.549 176.608 -1.059 RESID 3 (D): CA 54.252 54.252 53.776 0.476 RESID 3 (D): CB 41.232 41.232 42.856 -1.624 RESID 3 (D): H 8.336 8.336 8.246 0.090 RESID 4 (Q): N 121.286 121.286 121.231 0.055 RESID 4 (Q): HA 4.202 4.202 4.297 -0.095 RESID 4 (Q): C 175.579 175.579 175.713 -0.134 RESID 4 (Q): CA 56.326 56.326 56.781 -0.455 RESID 4 (Q): CB 29.117 29.117 28.433 0.684 RESID 4 (Q): H 8.404 8.404 8.579 -0.175 RESID 5 (R): N 121.138 121.138 122.733 -1.595 RESID 5 (R): HA 4.164 4.164 4.504 -0.340 RESID 5 (R): C 175.327 175.327 176.415 -1.088 RESID 5 (R): CA 56.776 56.776 54.869 1.907 RESID 5 (R): CB 30.511 30.511 32.342 -1.831 RESID 5 (R): H 8.281 8.281 8.338 -0.057 RESID 6 (Q): N 120.348 120.348 117.671 2.677 RESID 6 (Q): HA 4.189 4.189 3.920 0.269 RESID 6 (Q): C 175.838 175.838 175.611 0.227 RESID 6 (Q): CA 56.208 56.208 57.268 -1.060 RESID 6 (Q): CB 29.131 29.131 28.486 0.645 RESID 6 (Q): H 8.253 8.253 8.433 -0.180 RESID 7 (R): N 121.761 121.761 119.208 2.553 RESID 7 (R): HA 4.241 4.241 4.319 -0.078 RESID 7 (R): C 175.708 175.708 177.886 -2.178 RESID 7 (R): CA 56.336 56.336 57.971 -1.635 RESID 7 (R): CB 30.771 30.771 30.355 0.416 RESID 7 (R): H 8.211 8.211 8.572 -0.361 RESID 8 (S): N 116.450 116.450 114.663 1.787 RESID 8 (S): HA 4.384 4.384 4.411 -0.027 RESID 8 (S): C 177.569 177.569 176.331 1.238 RESID 8 (S): CA 58.298 58.298 61.609 -3.311 RESID 8 (S): CB 63.786 63.786 62.468 1.318 RESID 8 (S): H 8.220 8.220 8.320 -0.100 RESID 9 (L): N 123.709 123.709 116.266 7.443 RESID 9 (L): HA 4.354 4.354 4.197 0.157 RESID 9 (L): C 174.915 174.915 177.380 -2.465 RESID 9 (L): CA 54.976 54.976 57.277 -2.301 RESID 9 (L): CB 42.678 42.678 41.693 0.985 RESID 9 (L): H 8.091 8.091 8.395 -0.304 RESID 10 (S): N 115.478 115.478 114.042 1.436 RESID 10 (S): HA 4.561 4.561 4.524 0.037 RESID 10 (S): C 177.096 177.096 174.557 2.539 RESID 10 (S): CA 58.016 58.016 60.498 -2.482 RESID 10 (S): CB 64.062 64.062 64.481 -0.419 RESID 10 (S): H 8.187 8.187 7.690 0.497 RESID 11 (T): N 114.393 114.393 115.199 -0.806 RESID 11 (T): HA 4.516 4.516 4.611 -0.095 RESID 11 (T): C 177.232 177.232 174.672 2.560 RESID 11 (T): CA 61.740 61.740 60.832 0.908 RESID 11 (T): CB 69.478 69.478 69.207 0.271 RESID 11 (T): H 8.180 8.180 8.149 0.031 RESID 12 (S): N 117.125 117.125 120.932 -3.807 RESID 12 (S): HA 4.391 4.391 4.335 0.056 RESID 12 (S): C 176.856 176.856 175.416 1.440 RESID 12 (S): CA 58.537 58.537 59.922 -1.385 RESID 12 (S): CB 63.915 63.915 63.307 0.608 RESID 12 (S): H 8.171 8.171 8.780 -0.609 RESID 13 (G): N 111.544 111.544 108.040 3.504 RESID 13 (G): C 178.243 178.243 173.918 4.325 RESID 13 (G): CA 45.480 45.480 45.839 -0.359 RESID 13 (G): H 8.381 8.381 8.406 -0.025 RESID 14 (E): N 119.223 119.223 118.840 0.383 RESID 14 (E): HA 4.440 4.440 4.511 -0.071 RESID 14 (E): C 174.876 174.876 175.779 -0.903 RESID 14 (E): CA 56.424 56.424 56.278 0.146 RESID 14 (E): CB 30.978 30.978 30.590 0.388 RESID 14 (E): H 8.149 8.149 7.959 0.190 RESID 15 (S): N 117.752 117.752 117.161 0.591 RESID 15 (S): H 8.437 8.437 8.601 -0.164 RESID 16 (L): N 121.072 121.072 121.438 -0.366 RESID 16 (L): HA 3.861 3.861 4.066 -0.205 RESID 16 (L): C 174.423 174.423 179.023 -4.600 RESID 16 (L): CA 57.425 57.425 57.716 -0.291 RESID 16 (L): CB 41.676 41.676 40.785 0.891 RESID 16 (L): H 8.233 8.233 8.426 -0.193 RESID 17 (Y): N 111.961 111.961 114.594 -2.633 RESID 17 (Y): HA 3.662 3.662 4.126 -0.464 RESID 17 (Y): C 173.256 173.256 178.059 -4.803 RESID 17 (Y): CA 61.866 61.866 61.758 0.108 RESID 17 (Y): CB 37.407 37.407 37.590 -0.183 RESID 17 (Y): H 6.929 6.929 8.071 -1.142 RESID 18 (H): N 119.254 119.254 118.457 0.797 RESID 18 (H): HA 4.439 4.439 4.398 0.041 RESID 18 (H): CA 58.914 58.914 59.239 -0.325 RESID 18 (H): CB 29.615 29.615 30.652 -1.037 RESID 18 (H): H 7.672 7.672 7.645 0.027 RESID 19 (V): N 120.746 120.746 119.196 1.550 RESID 19 (V): HA 3.705 3.705 3.821 -0.116 RESID 19 (V): C 175.643 175.643 176.937 -1.294 RESID 19 (V): CA 65.533 65.533 64.942 0.591 RESID 19 (V): CB 31.465 31.465 31.411 0.054 RESID 19 (V): H 7.883 7.883 7.625 0.258 RESID 20 (L): N 114.576 114.576 116.771 -2.195 RESID 20 (L): HA 4.361 4.361 4.318 0.043 RESID 20 (L): C 175.746 175.746 177.036 -1.290 RESID 20 (L): CA 53.281 53.281 54.928 -1.647 RESID 20 (L): CB 42.900 42.900 42.246 0.654 RESID 20 (L): H 6.626 6.626 7.330 -0.704 RESID 21 (G): N 109.239 109.239 106.628 2.611 RESID 21 (G): C 177.637 177.637 174.552 3.085 RESID 21 (G): CA 46.283 46.283 45.676 0.607 RESID 21 (G): H 7.991 7.991 7.500 0.491 RESID 22 (L): N 119.495 119.495 116.370 3.125 RESID 22 (L): HA 4.767 4.767 5.049 -0.282 RESID 22 (L): C 177.306 177.306 175.434 1.872 RESID 22 (L): CA 52.882 52.882 53.219 -0.337 RESID 22 (L): CB 45.907 45.907 43.739 2.168 RESID 22 (L): H 7.765 7.765 7.675 0.090 RESID 23 (D): N 118.518 118.518 119.175 -0.657 RESID 23 (D): HA 4.589 4.589 4.865 -0.276 RESID 23 (D): C 176.597 176.597 177.134 -0.537 RESID 23 (D): CA 52.031 52.031 53.416 -1.385 RESID 23 (D): CB 43.481 43.481 42.661 0.820 RESID 23 (D): H 7.977 7.977 8.409 -0.432 RESID 24 (K): N 115.499 115.499 117.848 -2.349 RESID 24 (K): HA 2.152 2.152 3.362 -1.210 RESID 24 (K): C 176.231 176.231 176.262 -0.031 RESID 24 (K): CA 57.067 57.067 57.791 -0.724 RESID 24 (K): CB 32.362 32.362 31.477 0.885 RESID 24 (K): H 7.811 7.811 8.493 -0.682 RESID 25 (N): N 115.622 115.622 115.933 -0.311 RESID 25 (N): HA 4.525 4.525 4.729 -0.204 RESID 25 (N): C 176.698 176.698 175.076 1.622 RESID 25 (N): CA 52.873 52.873 52.733 0.140 RESID 25 (N): CB 38.074 38.074 38.566 -0.492 RESID 25 (N): H 7.817 7.817 7.905 -0.088 RESID 26 (A): N 122.970 122.970 123.540 -0.570 RESID 26 (A): HA 4.359 4.359 4.345 0.014 RESID 26 (A): C 173.847 173.847 176.181 -2.334 RESID 26 (A): CA 52.917 52.917 52.306 0.611 RESID 26 (A): CB 20.967 20.967 20.304 0.663 RESID 26 (A): H 7.646 7.646 7.545 0.101 RESID 27 (T): N 113.252 113.252 113.080 0.172 RESID 27 (T): HA 4.657 4.657 4.614 0.043 RESID 27 (T): C 175.986 175.986 176.008 -0.022 RESID 27 (T): CA 60.427 60.427 59.744 0.683 RESID 27 (T): CB 71.702 71.702 71.322 0.380 RESID 27 (T): H 9.089 9.089 8.213 0.876 RESID 28 (S): N 115.961 115.961 117.772 -1.811 RESID 28 (S): HA 3.930 3.930 4.006 -0.076 RESID 28 (S): C 175.440 175.440 176.036 -0.596 RESID 28 (S): CA 62.515 62.515 63.133 -0.618 RESID 28 (S): CB 62.713 62.713 63.141 -0.428 RESID 28 (S): H 9.095 9.095 8.782 0.313 RESID 29 (D): N 119.797 119.797 120.476 -0.679 RESID 29 (D): HA 4.403 4.403 4.456 -0.053 RESID 29 (D): C 173.862 173.862 177.931 -4.069 RESID 29 (D): CA 57.783 57.783 57.387 0.396 RESID 29 (D): CB 41.051 41.051 40.858 0.193 RESID 29 (D): H 8.122 8.122 8.475 -0.353 RESID 30 (D): N 120.847 120.847 119.838 1.009 RESID 30 (D): HA 4.347 4.347 4.449 -0.102 RESID 30 (D): C 172.627 172.627 178.864 -6.237 RESID 30 (D): CA 57.689 57.689 57.610 0.079 RESID 30 (D): CB 40.982 40.982 41.002 -0.020 RESID 30 (D): H 7.851 7.851 7.726 0.125 RESID 31 (I): N 121.776 121.776 120.785 0.991 RESID 31 (I): HA 3.516 3.516 3.683 -0.167 RESID 31 (I): C 174.709 174.709 178.126 -3.417 RESID 31 (I): CA 65.486 65.486 65.428 0.058 RESID 31 (I): CB 38.241 38.241 37.889 0.352 RESID 31 (I): H 8.122 8.122 8.234 -0.112 RESID 32 (K): N 119.510 119.510 120.259 -0.749 RESID 32 (K): HA 4.077 4.077 4.381 -0.304 RESID 32 (K): C 172.959 172.959 179.126 -6.167 RESID 32 (K): CA 60.835 60.835 59.833 1.002 RESID 32 (K): CB 32.504 32.504 32.596 -0.092 RESID 32 (K): H 8.172 8.172 8.149 0.023 RESID 33 (K): N 119.042 119.042 120.506 -1.464 RESID 33 (K): HA 3.968 3.968 4.023 -0.055 RESID 33 (K): C 172.323 172.323 179.173 -6.850 RESID 33 (K): CA 60.006 60.006 59.791 0.215 RESID 33 (K): CB 32.713 32.713 32.355 0.358 RESID 33 (K): H 8.342 8.342 8.300 0.042 RESID 34 (S): N 115.060 115.060 115.508 -0.448 RESID 34 (S): HA 4.260 4.260 4.194 0.066 RESID 34 (S): C 175.503 175.503 176.166 -0.663 RESID 34 (S): CA 61.734 61.734 62.157 -0.423 RESID 34 (S): CB 63.088 63.088 63.045 0.043 RESID 34 (S): H 8.161 8.161 8.416 -0.255 RESID 35 (Y): N 119.241 119.241 123.131 -3.890 RESID 35 (Y): HA 3.874 3.874 4.016 -0.142 RESID 35 (Y): C 176.352 176.352 176.895 -0.543 RESID 35 (Y): CA 61.869 61.869 61.400 0.469 RESID 35 (Y): CB 38.790 38.790 38.292 0.498 RESID 35 (Y): H 8.499 8.499 8.049 0.450 RESID 36 (R): N 116.674 116.674 117.811 -1.137 RESID 36 (R): HA 3.453 3.453 3.437 0.016 RESID 36 (R): C 173.135 173.135 178.655 -5.520 RESID 36 (R): CA 59.610 59.610 58.470 1.140 RESID 36 (R): CB 29.879 29.879 29.180 0.699 RESID 36 (R): H 7.967 7.967 8.078 -0.111 RESID 37 (K): N 116.974 116.974 119.103 -2.129 RESID 37 (K): HA 3.970 3.970 3.993 -0.023 RESID 37 (K): C 172.489 172.489 179.681 -7.192 RESID 37 (K): CA 59.377 59.377 59.373 0.004 RESID 37 (K): CB 32.757 32.757 32.225 0.532 RESID 37 (K): H 7.275 7.275 8.121 -0.846 RESID 38 (L): N 120.978 120.978 118.676 2.302 RESID 38 (L): HA 4.023 4.023 4.327 -0.304 RESID 38 (L): C 173.557 173.557 178.442 -4.885 RESID 38 (L): CA 57.404 57.404 56.547 0.857 RESID 38 (L): CB 42.368 42.368 42.170 0.198 RESID 38 (L): H 8.268 8.268 7.610 0.658 RESID 39 (A): N 122.700 122.700 123.147 -0.447 RESID 39 (A): HA 3.885 3.885 3.924 -0.039 RESID 39 (A): C 172.721 172.721 179.353 -6.632 RESID 39 (A): CA 55.440 55.440 55.478 -0.038 RESID 39 (A): CB 16.950 16.950 18.188 -1.238 RESID 39 (A): H 9.043 9.043 8.322 0.721 RESID 40 (L): N 114.462 114.462 114.524 -0.062 RESID 40 (L): HA 4.032 4.032 4.152 -0.120 RESID 40 (L): C 173.110 173.110 179.361 -6.251 RESID 40 (L): CA 57.309 57.309 56.902 0.407 RESID 40 (L): CB 42.034 42.034 40.142 1.892 RESID 40 (L): H 6.862 6.862 7.620 -0.758 RESID 41 (K): N 118.126 118.126 121.405 -3.279 RESID 41 (K): HA 3.842 3.842 3.835 0.007 RESID 41 (K): C 173.695 173.695 177.694 -3.999 RESID 41 (K): CA 58.742 58.742 59.019 -0.277 RESID 41 (K): CB 32.987 32.987 32.327 0.660 RESID 41 (K): H 7.135 7.135 7.807 -0.672 RESID 42 (Y): N 113.902 113.902 114.506 -0.604 RESID 42 (Y): HA 4.490 4.490 4.648 -0.158 RESID 42 (Y): C 178.884 178.884 175.042 3.842 RESID 42 (Y): CA 58.013 58.013 57.545 0.468 RESID 42 (Y): CB 38.510 38.510 38.817 -0.307 RESID 42 (Y): H 7.756 7.756 7.971 -0.215 RESID 43 (H): N 120.909 120.909 122.908 -1.999 RESID 43 (H): HA 3.472 3.472 4.473 -1.001 RESID 43 (H): CA 56.899 56.899 56.382 0.517 RESID 43 (H): CB 31.125 31.125 31.419 -0.294 RESID 43 (H): H 7.134 7.134 7.868 -0.734 RESID 44 (P): HA 3.998 3.998 3.936 0.062 RESID 44 (P): C 172.774 172.774 178.348 -5.574 RESID 44 (P): CA 65.605 65.605 65.783 -0.178 RESID 44 (P): CB 31.610 31.610 31.400 0.210 RESID 45 (D): N 121.379 121.379 116.163 5.216 RESID 45 (D): HA 4.357 4.357 4.404 -0.047 RESID 45 (D): C 173.968 173.968 177.022 -3.054 RESID 45 (D): CA 56.771 56.771 55.640 1.131 RESID 45 (D): CB 40.123 40.123 40.711 -0.588 RESID 45 (D): H 10.727 10.727 8.286 2.441 RESID 46 (K): N 115.902 115.902 117.018 -1.116 RESID 46 (K): HA 4.358 4.358 4.325 0.033 RESID 46 (K): C 176.450 176.450 176.630 -0.180 RESID 46 (K): CA 54.774 54.774 56.252 -1.478 RESID 46 (K): CB 33.189 33.189 32.236 0.953 RESID 46 (K): H 7.475 7.475 8.086 -0.611 RESID 47 (N): N 117.709 117.709 119.819 -2.110 RESID 47 (N): HA 5.150 5.150 5.067 0.083 RESID 47 (N): C 170.657 170.657 173.726 -3.069 RESID 47 (N): CA 51.540 51.540 51.443 0.097 RESID 47 (N): CB 41.556 41.556 39.098 2.458 RESID 47 (N): H 7.410 7.410 7.467 -0.057 RESID 48 (P): HA 4.366 4.366 4.504 -0.138 RESID 48 (P): C 174.739 174.739 176.606 -1.867 RESID 48 (P): CA 64.112 64.112 62.286 1.826 RESID 48 (P): CB 31.524 31.524 32.330 -0.806 RESID 49 (D): N 117.619 117.619 116.838 0.781 RESID 49 (D): HA 4.377 4.377 4.382 -0.005 RESID 49 (D): C 177.335 177.335 175.749 1.586 RESID 49 (D): CA 54.585 54.585 55.488 -0.903 RESID 49 (D): CB 40.254 40.254 40.594 -0.340 RESID 49 (D): H 8.679 8.679 8.357 0.322 RESID 50 (N): N 114.537 114.537 119.323 -4.786 RESID 50 (N): HA 5.200 5.200 4.727 0.473 RESID 50 (N): C 178.245 178.245 174.451 3.794 RESID 50 (N): CA 50.135 50.135 51.671 -1.536 RESID 50 (N): CB 39.576 39.576 38.116 1.460 RESID 50 (N): H 7.341 7.341 8.305 -0.964 RESID 51 (P): HA 4.364 4.364 4.587 -0.223 RESID 51 (P): C 173.714 173.714 177.574 -3.860 RESID 51 (P): CA 64.618 64.618 63.107 1.511 RESID 51 (P): CB 32.101 32.101 32.065 0.036 RESID 52 (E): N 118.597 118.597 121.280 -2.683 RESID 52 (E): HA 4.188 4.188 4.095 0.093 RESID 52 (E): C 173.216 173.216 178.110 -4.894 RESID 52 (E): CA 58.950 58.950 60.135 -1.185 RESID 52 (E): CB 29.199 29.199 29.546 -0.347 RESID 52 (E): H 8.048 8.048 8.731 -0.683 RESID 53 (A): N 122.149 122.149 121.358 0.791 RESID 53 (A): HA 3.974 3.974 4.278 -0.304 RESID 53 (A): C 173.485 173.485 179.376 -5.891 RESID 53 (A): CA 55.071 55.071 55.023 0.048 RESID 53 (A): CB 17.777 17.777 18.133 -0.355 RESID 53 (A): H 7.606 7.606 8.215 -0.609 RESID 54 (A): N 119.475 119.475 120.760 -1.285 RESID 54 (A): HA 4.227 4.227 4.096 0.131 RESID 54 (A): C 171.125 171.125 179.437 -8.312 RESID 54 (A): CA 55.171 55.171 54.907 0.264 RESID 54 (A): CB 17.847 17.847 18.342 -0.495 RESID 54 (A): H 7.680 7.680 8.129 -0.449 RESID 55 (D): N 120.134 120.134 119.777 0.357 RESID 55 (D): HA 4.421 4.421 4.363 0.058 RESID 55 (D): C 173.088 173.088 178.936 -5.848 RESID 55 (D): CA 57.406 57.406 57.526 -0.120 RESID 55 (D): CB 40.329 40.329 40.472 -0.143 RESID 55 (D): H 7.983 7.983 8.244 -0.261 RESID 56 (K): N 120.915 120.915 119.875 1.040 RESID 56 (K): HA 3.910 3.910 3.890 0.020 RESID 56 (K): C 173.210 173.210 178.665 -5.455 RESID 56 (K): CA 58.481 58.481 58.721 -0.240 RESID 56 (K): CB 30.908 30.908 31.672 -0.764 RESID 56 (K): H 7.758 7.758 8.223 -0.465 RESID 57 (F): N 120.024 120.024 120.513 -0.489 RESID 57 (F): HA 4.005 4.005 4.043 -0.038 RESID 57 (F): C 174.430 174.430 177.221 -2.791 RESID 57 (F): CA 61.540 61.540 61.971 -0.431 RESID 57 (F): CB 39.088 39.088 39.052 0.036 RESID 57 (F): H 8.861 8.861 8.713 0.148 RESID 58 (K): N 119.306 119.306 119.800 -0.494 RESID 58 (K): HA 3.953 3.953 3.896 0.057 RESID 58 (K): C 172.875 172.875 178.570 -5.695 RESID 58 (K): CA 59.861 59.861 60.161 -0.300 RESID 58 (K): CB 32.309 32.309 32.379 -0.070 RESID 58 (K): H 7.846 7.846 8.637 -0.791 RESID 59 (E): N 119.732 119.732 118.411 1.321 RESID 59 (E): HA 4.049 4.049 4.100 -0.051 RESID 59 (E): C 171.935 171.935 179.078 -7.143 RESID 59 (E): CA 59.473 59.473 59.001 0.472 RESID 59 (E): CB 29.827 29.827 29.218 0.609 RESID 59 (E): H 7.732 7.732 7.995 -0.263 RESID 60 (I): N 119.074 119.074 121.680 -2.606 RESID 60 (I): HA 3.688 3.688 3.580 0.108 RESID 60 (I): C 174.424 174.424 178.094 -3.670 RESID 60 (I): CA 65.274 65.274 65.972 -0.698 RESID 60 (I): CB 38.447 38.447 37.617 0.830 RESID 60 (I): H 8.429 8.429 8.452 -0.023 RESID 61 (N): N 120.038 120.038 117.323 2.715 RESID 61 (N): HA 4.301 4.301 4.223 0.078 RESID 61 (N): C 174.271 174.271 177.516 -3.245 RESID 61 (N): CA 56.556 56.556 56.298 0.258 RESID 61 (N): CB 38.283 38.283 38.490 -0.207 RESID 61 (N): H 8.025 8.025 8.453 -0.428 RESID 62 (N): N 119.502 119.502 118.679 0.823 RESID 62 (N): HA 4.310 4.310 4.423 -0.113 RESID 62 (N): C 176.042 176.042 177.050 -1.008 RESID 62 (N): CA 56.548 56.548 55.928 0.620 RESID 62 (N): CB 38.721 38.721 38.312 0.409 RESID 62 (N): H 8.042 8.042 8.139 -0.097 RESID 63 (A): N 119.769 119.769 122.748 -2.979 RESID 63 (A): HA 3.686 3.686 3.809 -0.123 RESID 63 (A): C 173.564 173.564 179.292 -5.728 RESID 63 (A): CA 55.540 55.540 54.944 0.597 RESID 63 (A): CB 18.506 18.506 17.825 0.681 RESID 63 (A): H 7.944 7.944 8.280 -0.336 RESID 64 (H): N 115.292 115.292 117.923 -2.631 RESID 64 (H): HA 3.527 3.527 4.097 -0.570 RESID 64 (H): CA 60.384 60.384 59.168 1.216 RESID 64 (H): CB 29.935 29.935 29.531 0.404 RESID 64 (H): H 8.055 8.055 8.394 -0.339 RESID 65 (A): N 122.093 122.093 120.811 1.282 RESID 65 (A): HA 3.506 3.506 3.969 -0.463 RESID 65 (A): C 172.454 172.454 179.310 -6.856 RESID 65 (A): CA 54.991 54.991 53.303 1.688 RESID 65 (A): CB 18.138 18.138 19.325 -1.187 RESID 65 (A): H 7.944 7.944 7.705 0.239 RESID 66 (I): N 115.954 115.954 119.059 -3.105 RESID 66 (I): HA 3.458 3.458 3.677 -0.219 RESID 66 (I): C 175.394 175.394 177.925 -2.531 RESID 66 (I): CA 63.608 63.608 62.788 0.820 RESID 66 (I): CB 37.989 37.989 36.780 1.209 RESID 66 (I): H 7.358 7.358 7.977 -0.619 RESID 67 (L): N 111.268 111.268 116.618 -5.350 RESID 67 (L): HA 3.675 3.675 3.986 -0.311 RESID 67 (L): C 174.490 174.490 178.455 -3.965 RESID 67 (L): CA 56.567 56.567 56.585 -0.018 RESID 67 (L): CB 42.054 42.054 40.212 1.842 RESID 67 (L): H 7.743 7.743 7.769 -0.026 RESID 68 (T): N 103.399 103.399 110.328 -6.929 RESID 68 (T): HA 4.023 4.023 4.237 -0.214 RESID 68 (T): C 178.796 178.796 173.855 4.941 RESID 68 (T): CA 61.672 61.672 61.390 0.282 RESID 68 (T): CB 69.052 69.052 67.695 1.357 RESID 68 (T): H 7.104 7.104 7.716 -0.612 RESID 69 (D): N 125.057 125.057 120.975 4.082 RESID 69 (D): HA 4.701 4.701 4.723 -0.022 RESID 69 (D): C 177.204 177.204 175.418 1.786 RESID 69 (D): CA 52.759 52.759 52.644 0.115 RESID 69 (D): CB 42.751 42.751 43.527 -0.776 RESID 69 (D): H 7.076 7.076 7.446 -0.370 RESID 70 (A): N 128.178 128.178 124.257 3.921 RESID 70 (A): HA 3.897 3.897 4.204 -0.307 RESID 70 (A): C 171.909 171.909 178.860 -6.951 RESID 70 (A): CA 55.826 55.826 54.442 1.384 RESID 70 (A): CB 18.474 18.474 19.862 -1.388 RESID 70 (A): H 8.761 8.761 8.404 0.357 RESID 71 (T): N 113.629 113.629 115.533 -1.904 RESID 71 (T): HA 3.981 3.981 4.017 -0.036 RESID 71 (T): C 175.038 175.038 176.374 -1.336 RESID 71 (T): CA 66.164 66.164 66.541 -0.377 RESID 71 (T): CB 68.319 68.319 69.071 -0.752 RESID 71 (T): H 7.957 7.957 8.295 -0.338 RESID 72 (K): N 122.501 122.501 120.271 2.230 RESID 72 (K): HA 3.810 3.810 4.092 -0.282 RESID 72 (K): C 173.814 173.814 178.308 -4.494 RESID 72 (K): CA 60.291 60.291 59.298 0.993 RESID 72 (K): CB 32.806 32.806 32.432 0.374 RESID 72 (K): H 8.309 8.309 9.026 -0.717 RESID 73 (R): N 120.595 120.595 117.977 2.618 RESID 73 (R): HA 3.603 3.603 4.231 -0.628 RESID 73 (R): C 174.477 174.477 177.809 -3.332 RESID 73 (R): CA 60.829 60.829 57.603 3.226 RESID 73 (R): H 9.258 9.258 8.136 1.122 RESID 74 (N): N 115.425 115.425 119.064 -3.639 RESID 74 (N): HA 4.431 4.431 4.564 -0.133 RESID 74 (N): C 174.296 174.296 177.895 -3.599 RESID 74 (N): CA 56.710 56.710 56.519 0.191 RESID 74 (N): CB 38.730 38.730 38.497 0.233 RESID 74 (N): H 7.534 7.534 7.707 -0.173 RESID 75 (I): N 119.020 119.020 118.316 0.704 RESID 75 (I): HA 3.633 3.633 3.798 -0.165 RESID 75 (I): C 174.667 174.667 177.067 -2.400 RESID 75 (I): CA 65.505 65.505 62.900 2.605 RESID 75 (I): CB 38.225 38.225 35.876 2.349 RESID 75 (I): H 7.656 7.656 8.280 -0.624 RESID 76 (Y): N 121.913 121.913 121.099 0.814 RESID 76 (Y): HA 4.015 4.015 4.082 -0.067 RESID 76 (Y): C 173.323 173.323 177.034 -3.711 RESID 76 (Y): CA 61.547 61.547 61.947 -0.400 RESID 76 (Y): CB 38.753 38.753 38.295 0.458 RESID 76 (Y): H 8.894 8.894 7.873 1.021 RESID 77 (D): N 120.151 120.151 117.439 2.712 RESID 77 (D): HA 4.337 4.337 4.241 0.096 RESID 77 (D): C 174.321 174.321 177.457 -3.136 RESID 77 (D): CA 56.919 56.919 55.876 1.043 RESID 77 (D): CB 39.985 39.985 40.904 -0.919 RESID 77 (D): H 9.151 9.151 7.918 1.233 RESID 78 (K): N 117.659 117.659 118.769 -1.110 RESID 78 (K): HA 3.927 3.927 4.056 -0.129 RESID 78 (K): C 174.237 174.237 177.290 -3.053 RESID 78 (K): CA 58.413 58.413 58.698 -0.285 RESID 78 (K): CB 33.642 33.642 33.295 0.347 RESID 78 (K): H 7.378 7.378 7.567 -0.189 RESID 79 (Y): N 115.151 115.151 114.240 0.911 RESID 79 (Y): HA 4.621 4.621 4.709 -0.088 RESID 79 (Y): C 175.424 175.424 177.472 -2.048 RESID 79 (Y): CA 56.573 56.573 59.207 -2.634 RESID 79 (Y): H 8.505 8.505 8.465 0.040 RESID 80 (G): N 110.813 110.813 107.221 3.592 RESID 80 (G): C 177.481 177.481 176.092 1.389 RESID 80 (G): CA 45.545 45.545 46.592 -1.046 RESID 80 (G): H 8.222 8.222 8.493 -0.271 RESID 81 (S): N 117.578 117.578 118.320 -0.742 RESID 81 (S): C 174.532 174.532 176.268 -1.736 RESID 81 (S): CA 61.579 61.579 60.622 0.957 RESID 81 (S): H 8.883 8.883 7.908 0.975 RESID 82 (L): N 123.998 123.998 122.671 1.327 RESID 82 (L): HA 4.271 4.271 4.344 -0.073 RESID 82 (L): C 173.400 173.400 178.953 -5.553 RESID 82 (L): CA 57.932 57.932 57.759 0.173 RESID 82 (L): CB 41.387 41.387 41.606 -0.219 RESID 82 (L): H 8.920 8.920 8.344 0.576 RESID 83 (G): N 105.677 105.677 105.894 -0.217 RESID 83 (G): C 177.230 177.230 176.371 0.859 RESID 83 (G): CA 47.648 47.648 47.237 0.411 RESID 83 (G): H 7.565 7.565 8.799 -1.234 RESID 84 (L): N 119.542 119.542 121.472 -1.930 RESID 84 (L): HA 4.059 4.059 4.189 -0.130 RESID 84 (L): C 173.036 173.036 178.636 -5.600 RESID 84 (L): CA 57.433 57.433 56.737 0.696 RESID 84 (L): H 7.495 7.495 7.620 -0.125 RESID 85 (Y): N 121.424 121.424 120.157 1.267 RESID 85 (Y): HA 4.258 4.258 4.417 -0.159 RESID 85 (Y): CA 60.970 60.970 60.305 0.665 RESID 85 (Y): CB 38.308 38.308 38.477 -0.169 RESID 85 (Y): H 7.894 7.894 7.693 0.201 RESID 86 (V): N 120.088 120.088 120.709 -0.621 RESID 86 (V): HA 3.276 3.276 3.376 -0.100 RESID 86 (V): C 174.300 174.300 176.884 -2.584 RESID 86 (V): CA 66.309 66.309 64.185 2.124 RESID 86 (V): CB 31.674 31.674 31.951 -0.277 RESID 86 (V): H 8.402 8.402 8.195 0.207 RESID 87 (A): N 121.800 121.800 121.232 0.568 RESID 87 (A): HA 3.737 3.737 4.223 -0.486 RESID 87 (A): C 172.312 172.312 178.784 -6.472 RESID 87 (A): CA 54.443 54.443 55.073 -0.630 RESID 87 (A): CB 18.401 18.401 18.299 0.102 RESID 87 (A): H 8.317 8.317 7.865 0.452 RESID 88 (E): N 118.012 118.012 116.876 1.136 RESID 88 (E): HA 3.875 3.875 4.089 -0.214 RESID 88 (E): C 174.071 174.071 178.747 -4.676 RESID 88 (E): CA 58.766 58.766 58.683 0.083 RESID 88 (E): CB 29.549 29.549 29.639 -0.090 RESID 88 (E): H 7.777 7.777 8.005 -0.228 RESID 89 (Q): N 116.164 116.164 116.936 -0.772 RESID 89 (Q): HA 3.711 3.711 4.151 -0.440 RESID 89 (Q): C 174.572 174.572 177.211 -2.639 RESID 89 (Q): CA 57.045 57.045 57.614 -0.569 RESID 89 (Q): CB 28.664 28.664 29.124 -0.460 RESID 89 (Q): H 7.704 7.704 7.632 0.072 RESID 90 (F): N 114.734 114.734 119.154 -4.420 RESID 90 (F): HA 4.710 4.710 4.612 0.098 RESID 90 (F): C 175.715 175.715 175.886 -0.171 RESID 90 (F): CA 57.405 57.405 59.398 -1.993 RESID 90 (F): CB 40.203 40.203 40.467 -0.264 RESID 90 (F): H 8.241 8.241 8.533 -0.292 RESID 91 (G): N 111.234 111.234 106.774 4.460 RESID 91 (G): C 176.788 176.788 174.191 2.597 RESID 91 (G): CA 45.170 45.170 44.777 0.393 RESID 91 (G): H 7.668 7.668 7.378 0.290 RESID 92 (E): N 123.392 123.392 123.817 -0.425 RESID 92 (E): HA 3.842 3.842 3.939 -0.097 RESID 92 (E): C 174.798 174.798 177.937 -3.139 RESID 92 (E): CA 59.258 59.258 59.891 -0.632 RESID 92 (E): CB 29.618 29.618 29.779 -0.161 RESID 92 (E): H 8.793 8.793 8.843 -0.050 RESID 93 (E): N 118.621 118.621 115.521 3.100 RESID 93 (E): HA 4.185 4.185 4.142 0.043 RESID 93 (E): C 175.143 175.143 176.991 -1.848 RESID 93 (E): CA 57.885 57.885 58.098 -0.213 RESID 93 (E): CB 29.067 29.067 28.968 0.098 RESID 93 (E): H 9.356 9.356 8.777 0.579 RESID 94 (N): N 116.563 116.563 117.902 -1.339 RESID 94 (N): HA 4.911 4.911 4.797 0.114 RESID 94 (N): C 176.192 176.192 177.585 -1.393 RESID 94 (N): CA 53.311 53.311 54.452 -1.141 RESID 94 (N): CB 39.744 39.744 39.833 -0.089 RESID 94 (N): H 7.881 7.881 7.671 0.210 RESID 95 (V): N 119.858 119.858 118.755 1.103 RESID 95 (V): HA 3.740 3.740 3.712 0.028 RESID 95 (V): C 175.715 175.715 177.218 -1.503 RESID 95 (V): CA 65.498 65.498 67.036 -1.538 RESID 95 (V): CB 31.966 31.966 31.396 0.570 RESID 95 (V): H 7.405 7.405 8.334 -0.929 RESID 96 (N): N 116.409 116.409 117.239 -0.830 RESID 96 (N): HA 4.458 4.458 4.571 -0.113 RESID 96 (N): C 175.322 175.322 176.720 -1.398 RESID 96 (N): CA 55.718 55.718 55.647 0.071 RESID 96 (N): CB 38.216 38.216 38.297 -0.081 RESID 96 (N): H 8.356 8.356 8.195 0.161 RESID 97 (T): N 111.266 111.266 114.210 -2.944 RESID 97 (T): HA 3.993 3.993 4.022 -0.029 RESID 97 (T): C 177.418 177.418 175.449 1.969 RESID 97 (T): CA 63.604 63.604 64.876 -1.272 RESID 97 (T): CB 69.162 69.162 68.696 0.466 RESID 97 (T): H 7.575 7.575 8.069 -0.494 RESID 98 (Y): N 119.963 119.963 117.651 2.312 RESID 98 (Y): HA 4.322 4.322 4.351 -0.029 RESID 98 (Y): CA 59.198 59.198 59.528 -0.330 RESID 98 (Y): CB 39.244 39.244 38.679 0.565 RESID 98 (Y): H 7.480 7.480 7.710 -0.230 RESID 99 (F): HA 4.560 4.560 4.598 -0.038 RESID 99 (F): C 177.317 177.317 175.116 2.201 RESID 99 (F): CA 57.993 57.993 57.552 0.441 RESID 99 (F): CB 40.642 40.642 41.591 -0.949 N HA C CA CB H RESID 3 (D): -2.143 -0.179 -1.059 0.476 -1.624 0.090 RESID 4 (Q): 0.055 -0.095 -0.134 -0.455 0.684 -0.175 RESID 5 (R): -1.595 -0.340 -1.088 1.907 -1.831 -0.057 RESID 6 (Q): 2.677 0.269 0.227 -1.060 0.645 -0.180 RESID 7 (R): 2.553 -0.078 -2.178 -1.635 0.416 -0.361 RESID 8 (S): 1.787 -0.027 1.238 -3.311 1.318 -0.100 RESID 9 (L): 7.443 0.157 -2.465 -2.301 0.985 -0.304 RESID 10 (S): 1.436 0.037 2.539 -2.482 -0.419 0.497 RESID 11 (T): -0.806 -0.095 2.560 0.908 0.271 0.031 RESID 12 (S): -3.807 0.056 1.440 -1.385 0.608 -0.609 RESID 13 (G): 3.504 ----- 4.325 -0.359 ----- -0.025 RESID 14 (E): 0.383 -0.071 -0.903 0.146 0.388 0.190 RESID 15 (S): 0.591 ----- ----- ----- ----- -0.164 RESID 16 (L): -0.366 -0.205 -4.600 -0.291 0.891 -0.193 RESID 17 (Y): -2.633 -0.464 -4.803 0.108 -0.183 -1.142 RESID 18 (H): 0.797 0.041 ----- -0.325 -1.037 0.027 RESID 19 (V): 1.550 -0.116 -1.294 0.591 0.054 0.258 RESID 20 (L): -2.195 0.043 -1.290 -1.647 0.654 -0.704 RESID 21 (G): 2.611 ----- 3.085 0.607 ----- 0.491 RESID 22 (L): 3.125 -0.282 1.872 -0.337 2.168 0.090 RESID 23 (D): -0.657 -0.276 -0.537 -1.385 0.820 -0.432 RESID 24 (K): -2.349 -1.210 -0.031 -0.724 0.885 -0.682 RESID 25 (N): -0.311 -0.204 1.622 0.140 -0.492 -0.088 RESID 26 (A): -0.570 0.014 -2.334 0.611 0.663 0.101 RESID 27 (T): 0.172 0.043 -0.022 0.683 0.380 0.876 RESID 28 (S): -1.811 -0.076 -0.596 -0.618 -0.428 0.313 RESID 29 (D): -0.679 -0.053 -4.069 0.396 0.193 -0.353 RESID 30 (D): 1.009 -0.102 -6.237 0.079 -0.020 0.125 RESID 31 (I): 0.991 -0.167 -3.417 0.058 0.352 -0.112 RESID 32 (K): -0.749 -0.304 -6.167 1.002 -0.092 0.023 RESID 33 (K): -1.464 -0.055 -6.850 0.215 0.358 0.042 RESID 34 (S): -0.448 0.066 -0.663 -0.423 0.043 -0.255 RESID 35 (Y): -3.890 -0.142 -0.543 0.469 0.498 0.450 RESID 36 (R): -1.137 0.016 -5.520 1.140 0.699 -0.111 RESID 37 (K): -2.129 -0.023 -7.192 0.004 0.532 -0.846 RESID 38 (L): 2.302 -0.304 -4.885 0.857 0.198 0.658 RESID 39 (A): -0.447 -0.039 -6.632 -0.038 -1.238 0.721 RESID 40 (L): -0.062 -0.120 -6.251 0.407 1.892 -0.758 RESID 41 (K): -3.279 0.007 -3.999 -0.277 0.660 -0.672 RESID 42 (Y): -0.604 -0.158 3.842 0.468 -0.307 -0.215 RESID 43 (H): -1.999 -1.001 ----- 0.517 -0.294 -0.734 RESID 44 (P): ----- 0.062 -5.574 -0.178 0.210 ----- RESID 45 (D): 5.216 -0.047 -3.054 1.131 -0.588 2.441 RESID 46 (K): -1.116 0.033 -0.180 -1.478 0.953 -0.611 RESID 47 (N): -2.110 0.083 -3.069 0.097 2.458 -0.057 RESID 48 (P): ----- -0.138 -1.867 1.826 -0.806 ----- RESID 49 (D): 0.781 -0.005 1.586 -0.903 -0.340 0.322 RESID 50 (N): -4.786 0.473 3.794 -1.536 1.460 -0.964 RESID 51 (P): ----- -0.223 -3.860 1.511 0.036 ----- RESID 52 (E): -2.683 0.093 -4.894 -1.185 -0.347 -0.683 RESID 53 (A): 0.791 -0.304 -5.891 0.048 -0.355 -0.609 RESID 54 (A): -1.285 0.131 -8.312 0.264 -0.495 -0.449 RESID 55 (D): 0.357 0.058 -5.848 -0.120 -0.143 -0.261 RESID 56 (K): 1.040 0.020 -5.455 -0.240 -0.764 -0.465 RESID 57 (F): -0.489 -0.038 -2.791 -0.431 0.036 0.148 RESID 58 (K): -0.494 0.057 -5.695 -0.300 -0.070 -0.791 RESID 59 (E): 1.321 -0.051 -7.143 0.472 0.609 -0.263 RESID 60 (I): -2.606 0.108 -3.670 -0.698 0.830 -0.023 RESID 61 (N): 2.715 0.078 -3.245 0.258 -0.207 -0.428 RESID 62 (N): 0.823 -0.113 -1.008 0.620 0.409 -0.097 RESID 63 (A): -2.979 -0.123 -5.728 0.597 0.681 -0.336 RESID 64 (H): -2.631 -0.570 ----- 1.216 0.404 -0.339 RESID 65 (A): 1.282 -0.463 -6.856 1.688 -1.187 0.239 RESID 66 (I): -3.105 -0.219 -2.531 0.820 1.209 -0.619 RESID 67 (L): -5.350 -0.311 -3.965 -0.018 1.842 -0.026 RESID 68 (T): -6.929 -0.214 4.941 0.282 1.357 -0.612 RESID 69 (D): 4.082 -0.022 1.786 0.115 -0.776 -0.370 RESID 70 (A): 3.921 -0.307 -6.951 1.384 -1.388 0.357 RESID 71 (T): -1.904 -0.036 -1.336 -0.377 -0.752 -0.338 RESID 72 (K): 2.230 -0.282 -4.494 0.993 0.374 -0.717 RESID 73 (R): 2.618 -0.628 -3.332 3.226 ----- 1.122 RESID 74 (N): -3.639 -0.133 -3.599 0.191 0.233 -0.173 RESID 75 (I): 0.704 -0.165 -2.400 2.605 2.349 -0.624 RESID 76 (Y): 0.814 -0.067 -3.711 -0.400 0.458 1.021 RESID 77 (D): 2.712 0.096 -3.136 1.043 -0.919 1.233 RESID 78 (K): -1.110 -0.129 -3.053 -0.285 0.347 -0.189 RESID 79 (Y): 0.911 -0.088 -2.048 -2.634 ----- 0.040 RESID 80 (G): 3.592 ----- 1.389 -1.046 ----- -0.271 RESID 81 (S): -0.742 ----- -1.736 0.957 ----- 0.975 RESID 82 (L): 1.327 -0.073 -5.553 0.173 -0.219 0.576 RESID 83 (G): -0.217 ----- 0.859 0.411 ----- -1.234 RESID 84 (L): -1.930 -0.130 -5.600 0.696 ----- -0.125 RESID 85 (Y): 1.267 -0.159 ----- 0.665 -0.169 0.201 RESID 86 (V): -0.621 -0.100 -2.584 2.124 -0.277 0.207 RESID 87 (A): 0.568 -0.486 -6.472 -0.630 0.102 0.452 RESID 88 (E): 1.136 -0.214 -4.676 0.083 -0.090 -0.228 RESID 89 (Q): -0.772 -0.440 -2.639 -0.569 -0.460 0.072 RESID 90 (F): -4.420 0.098 -0.171 -1.993 -0.264 -0.292 RESID 91 (G): 4.460 ----- 2.597 0.393 ----- 0.290 RESID 92 (E): -0.425 -0.097 -3.139 -0.632 -0.161 -0.050 RESID 93 (E): 3.100 0.043 -1.848 -0.213 0.098 0.579 RESID 94 (N): -1.339 0.114 -1.393 -1.141 -0.089 0.210 RESID 95 (V): 1.103 0.028 -1.503 -1.538 0.570 -0.929 RESID 96 (N): -0.830 -0.113 -1.398 0.071 -0.081 0.161 RESID 97 (T): -2.944 -0.029 1.969 -1.272 0.466 -0.494 RESID 98 (Y): 2.312 -0.029 ----- -0.330 0.565 -0.230 RESID 99 (F): ----- -0.038 2.201 0.441 -0.949 ----- DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 93 Average Difference: 0.101 +/- 2.436 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 101 Average Difference: 0.098 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 3.807 ppm Count: 92 Average Difference: 2.246 +/- 3.090 ppm DATA CS_STAT_INFO CA RMS: 1.084 ppm Count: 97 Average Difference: -0.001 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.832 ppm Count: 88 Average Difference: -0.180 +/- 0.817 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 93 Average Difference: 0.081 +/- 0.557 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.616 -0.325 RESID 2 (A): C 175.019 175.019 176.783 -1.764 RESID 2 (A): CA 52.571 52.571 51.199 1.372 RESID 2 (A): CB 19.119 19.119 19.905 -0.786 RESID 3 (D): N 120.192 120.192 117.500 2.692 RESID 3 (D): HA 4.485 4.485 4.475 0.010 RESID 3 (D): C 175.549 175.549 176.002 -0.453 RESID 3 (D): CA 54.252 54.252 54.617 -0.365 RESID 3 (D): CB 41.232 41.232 42.140 -0.908 RESID 3 (D): H 8.336 8.336 8.251 0.085 RESID 4 (Q): N 121.286 121.286 121.601 -0.315 RESID 4 (Q): HA 4.202 4.202 4.250 -0.048 RESID 4 (Q): C 175.579 175.579 175.968 -0.389 RESID 4 (Q): CA 56.326 56.326 56.555 -0.229 RESID 4 (Q): CB 29.117 29.117 28.842 0.275 RESID 4 (Q): H 8.404 8.404 8.577 -0.173 RESID 5 (R): N 121.138 121.138 123.275 -2.137 RESID 5 (R): HA 4.164 4.164 4.361 -0.197 RESID 5 (R): C 175.327 175.327 176.272 -0.945 RESID 5 (R): CA 56.776 56.776 56.161 0.615 RESID 5 (R): CB 30.511 30.511 30.881 -0.370 RESID 5 (R): H 8.281 8.281 8.457 -0.176 RESID 6 (Q): N 120.348 120.348 116.602 3.746 RESID 6 (Q): HA 4.189 4.189 4.607 -0.418 RESID 6 (Q): C 175.838 175.838 175.251 0.587 RESID 6 (Q): CA 56.208 56.208 54.566 1.642 RESID 6 (Q): CB 29.131 29.131 32.153 -3.022 RESID 6 (Q): H 8.253 8.253 7.541 0.712 RESID 7 (R): N 121.761 121.761 123.479 -1.718 RESID 7 (R): HA 4.241 4.241 4.048 0.193 RESID 7 (R): C 175.708 175.708 178.099 -2.391 RESID 7 (R): CA 56.336 56.336 59.341 -3.005 RESID 7 (R): CB 30.771 30.771 30.009 0.762 RESID 7 (R): H 8.211 8.211 8.656 -0.445 RESID 8 (S): N 116.450 116.450 113.260 3.190 RESID 8 (S): HA 4.384 4.384 4.374 0.010 RESID 8 (S): C 177.569 177.569 176.392 1.177 RESID 8 (S): CA 58.298 58.298 60.322 -2.023 RESID 8 (S): CB 63.786 63.786 62.413 1.373 RESID 8 (S): H 8.220 8.220 8.611 -0.391 RESID 9 (L): N 123.709 123.709 118.219 5.490 RESID 9 (L): HA 4.354 4.354 4.448 -0.094 RESID 9 (L): C 174.915 174.915 177.592 -2.677 RESID 9 (L): CA 54.976 54.976 56.643 -1.667 RESID 9 (L): CB 42.678 42.678 41.356 1.322 RESID 9 (L): H 8.091 8.091 7.360 0.731 RESID 10 (S): N 115.478 115.478 114.382 1.096 RESID 10 (S): HA 4.561 4.561 4.484 0.077 RESID 10 (S): C 177.096 177.096 174.888 2.208 RESID 10 (S): CA 58.016 58.016 60.274 -2.258 RESID 10 (S): CB 64.062 64.062 64.299 -0.237 RESID 10 (S): H 8.187 8.187 7.594 0.593 RESID 11 (T): N 114.393 114.393 116.448 -2.055 RESID 11 (T): HA 4.516 4.516 4.178 0.338 RESID 11 (T): C 177.232 177.232 175.148 2.084 RESID 11 (T): CA 61.740 61.740 62.554 -0.814 RESID 11 (T): CB 69.478 69.478 68.629 0.849 RESID 11 (T): H 8.180 8.180 7.675 0.505 RESID 12 (S): N 117.125 117.125 122.520 -5.395 RESID 12 (S): HA 4.391 4.391 4.210 0.181 RESID 12 (S): C 176.856 176.856 175.585 1.271 RESID 12 (S): CA 58.537 58.537 59.199 -0.662 RESID 12 (S): CB 63.915 63.915 63.013 0.902 RESID 12 (S): H 8.171 8.171 8.631 -0.460 RESID 13 (G): N 111.544 111.544 108.881 2.663 RESID 13 (G): C 178.243 178.243 173.619 4.624 RESID 13 (G): CA 45.480 45.480 44.687 0.793 RESID 13 (G): H 8.381 8.381 8.172 0.209 RESID 14 (E): N 119.223 119.223 120.284 -1.061 RESID 14 (E): HA 4.440 4.440 4.717 -0.277 RESID 14 (E): C 174.876 174.876 175.861 -0.985 RESID 14 (E): CA 56.424 56.424 56.083 0.341 RESID 14 (E): CB 30.978 30.978 31.295 -0.317 RESID 14 (E): H 8.149 8.149 7.631 0.518 RESID 15 (S): N 117.752 117.752 117.635 0.117 RESID 15 (S): H 8.437 8.437 9.362 -0.925 RESID 16 (L): N 121.072 121.072 122.449 -1.377 RESID 16 (L): HA 3.861 3.861 4.103 -0.242 RESID 16 (L): C 174.423 174.423 178.911 -4.488 RESID 16 (L): CA 57.425 57.425 57.462 -0.037 RESID 16 (L): CB 41.676 41.676 41.187 0.489 RESID 16 (L): H 8.233 8.233 8.305 -0.072 RESID 17 (Y): N 111.961 111.961 115.998 -4.037 RESID 17 (Y): HA 3.662 3.662 4.063 -0.401 RESID 17 (Y): C 173.256 173.256 178.003 -4.747 RESID 17 (Y): CA 61.866 61.866 62.222 -0.356 RESID 17 (Y): CB 37.407 37.407 37.608 -0.201 RESID 17 (Y): H 6.929 6.929 7.878 -0.949 RESID 18 (H): N 119.254 119.254 115.531 3.723 RESID 18 (H): HA 4.439 4.439 4.371 0.068 RESID 18 (H): CA 58.914 58.914 58.869 0.045 RESID 18 (H): CB 29.615 29.615 30.112 -0.497 RESID 18 (H): H 7.672 7.672 8.273 -0.601 RESID 19 (V): N 120.746 120.746 117.167 3.579 RESID 19 (V): HA 3.705 3.705 3.902 -0.197 RESID 19 (V): C 175.643 175.643 176.465 -0.822 RESID 19 (V): CA 65.533 65.533 65.366 0.167 RESID 19 (V): CB 31.465 31.465 31.565 -0.100 RESID 19 (V): H 7.883 7.883 7.643 0.240 RESID 20 (L): N 114.576 114.576 117.374 -2.798 RESID 20 (L): HA 4.361 4.361 4.326 0.035 RESID 20 (L): C 175.746 175.746 176.986 -1.240 RESID 20 (L): CA 53.281 53.281 54.731 -1.450 RESID 20 (L): CB 42.900 42.900 42.226 0.674 RESID 20 (L): H 6.626 6.626 7.175 -0.549 RESID 21 (G): N 109.239 109.239 106.908 2.331 RESID 21 (G): C 177.637 177.637 174.599 3.038 RESID 21 (G): CA 46.283 46.283 45.853 0.430 RESID 21 (G): H 7.991 7.991 7.651 0.340 RESID 22 (L): N 119.495 119.495 116.583 2.912 RESID 22 (L): HA 4.767 4.767 4.961 -0.194 RESID 22 (L): C 177.306 177.306 175.770 1.536 RESID 22 (L): CA 52.882 52.882 53.094 -0.212 RESID 22 (L): CB 45.907 45.907 43.509 2.398 RESID 22 (L): H 7.765 7.765 7.520 0.245 RESID 23 (D): N 118.518 118.518 118.095 0.423 RESID 23 (D): HA 4.589 4.589 4.776 -0.187 RESID 23 (D): C 176.597 176.597 177.173 -0.576 RESID 23 (D): CA 52.031 52.031 52.652 -0.621 RESID 23 (D): CB 43.481 43.481 42.698 0.783 RESID 23 (D): H 7.977 7.977 8.379 -0.402 RESID 24 (K): N 115.499 115.499 119.067 -3.568 RESID 24 (K): HA 2.152 2.152 3.638 -1.486 RESID 24 (K): C 176.231 176.231 175.926 0.305 RESID 24 (K): CA 57.067 57.067 57.245 -0.178 RESID 24 (K): CB 32.362 32.362 31.804 0.558 RESID 24 (K): H 7.811 7.811 8.427 -0.616 RESID 25 (N): N 115.622 115.622 115.905 -0.283 RESID 25 (N): HA 4.525 4.525 4.695 -0.170 RESID 25 (N): C 176.698 176.698 175.068 1.630 RESID 25 (N): CA 52.873 52.873 52.646 0.227 RESID 25 (N): CB 38.074 38.074 39.204 -1.130 RESID 25 (N): H 7.817 7.817 7.969 -0.152 RESID 26 (A): N 122.970 122.970 124.764 -1.794 RESID 26 (A): HA 4.359 4.359 4.407 -0.048 RESID 26 (A): C 173.847 173.847 176.748 -2.901 RESID 26 (A): CA 52.917 52.917 52.632 0.285 RESID 26 (A): CB 20.967 20.967 20.036 0.931 RESID 26 (A): H 7.646 7.646 7.372 0.274 RESID 27 (T): N 113.252 113.252 113.547 -0.295 RESID 27 (T): HA 4.657 4.657 4.450 0.207 RESID 27 (T): C 175.986 175.986 176.084 -0.098 RESID 27 (T): CA 60.427 60.427 60.589 -0.162 RESID 27 (T): CB 71.702 71.702 71.189 0.513 RESID 27 (T): H 9.089 9.089 8.222 0.867 RESID 28 (S): N 115.961 115.961 118.502 -2.541 RESID 28 (S): HA 3.930 3.930 4.045 -0.115 RESID 28 (S): C 175.440 175.440 176.003 -0.563 RESID 28 (S): CA 62.515 62.515 62.911 -0.396 RESID 28 (S): CB 62.713 62.713 63.114 -0.401 RESID 28 (S): H 9.095 9.095 8.777 0.318 RESID 29 (D): N 119.797 119.797 120.877 -1.080 RESID 29 (D): HA 4.403 4.403 4.436 -0.033 RESID 29 (D): C 173.862 173.862 177.927 -4.065 RESID 29 (D): CA 57.783 57.783 57.259 0.524 RESID 29 (D): CB 41.051 41.051 41.038 0.013 RESID 29 (D): H 8.122 8.122 8.174 -0.052 RESID 30 (D): N 120.847 120.847 119.438 1.409 RESID 30 (D): HA 4.347 4.347 4.576 -0.229 RESID 30 (D): C 172.627 172.627 179.032 -6.405 RESID 30 (D): CA 57.689 57.689 57.004 0.685 RESID 30 (D): CB 40.982 40.982 41.047 -0.065 RESID 30 (D): H 7.851 7.851 7.724 0.127 RESID 31 (I): N 121.776 121.776 120.895 0.881 RESID 31 (I): HA 3.516 3.516 3.806 -0.290 RESID 31 (I): C 174.709 174.709 178.298 -3.589 RESID 31 (I): CA 65.486 65.486 65.058 0.428 RESID 31 (I): CB 38.241 38.241 37.983 0.258 RESID 31 (I): H 8.122 8.122 8.183 -0.061 RESID 32 (K): N 119.510 119.510 120.391 -0.881 RESID 32 (K): HA 4.077 4.077 4.490 -0.413 RESID 32 (K): C 172.959 172.959 178.836 -5.877 RESID 32 (K): CA 60.835 60.835 59.494 1.341 RESID 32 (K): CB 32.504 32.504 32.754 -0.250 RESID 32 (K): H 8.172 8.172 7.988 0.184 RESID 33 (K): N 119.042 119.042 120.550 -1.508 RESID 33 (K): HA 3.968 3.968 4.012 -0.044 RESID 33 (K): C 172.323 172.323 179.121 -6.798 RESID 33 (K): CA 60.006 60.006 59.906 0.101 RESID 33 (K): CB 32.713 32.713 32.433 0.280 RESID 33 (K): H 8.342 8.342 8.499 -0.157 RESID 34 (S): N 115.060 115.060 115.674 -0.614 RESID 34 (S): HA 4.260 4.260 4.140 0.120 RESID 34 (S): C 175.503 175.503 176.096 -0.593 RESID 34 (S): CA 61.734 61.734 62.101 -0.367 RESID 34 (S): CB 63.088 63.088 62.932 0.156 RESID 34 (S): H 8.161 8.161 8.553 -0.392 RESID 35 (Y): N 119.241 119.241 125.086 -5.845 RESID 35 (Y): HA 3.874 3.874 3.985 -0.111 RESID 35 (Y): C 176.352 176.352 177.185 -0.833 RESID 35 (Y): CA 61.869 61.869 61.484 0.385 RESID 35 (Y): CB 38.790 38.790 38.080 0.710 RESID 35 (Y): H 8.499 8.499 7.682 0.817 RESID 36 (R): N 116.674 116.674 117.561 -0.887 RESID 36 (R): HA 3.453 3.453 3.530 -0.077 RESID 36 (R): C 173.135 173.135 178.644 -5.509 RESID 36 (R): CA 59.610 59.610 58.666 0.944 RESID 36 (R): CB 29.879 29.879 29.244 0.635 RESID 36 (R): H 7.967 7.967 7.941 0.026 RESID 37 (K): N 116.974 116.974 119.032 -2.058 RESID 37 (K): HA 3.970 3.970 4.001 -0.031 RESID 37 (K): C 172.489 172.489 179.699 -7.210 RESID 37 (K): CA 59.377 59.377 59.352 0.025 RESID 37 (K): CB 32.757 32.757 32.270 0.487 RESID 37 (K): H 7.275 7.275 8.077 -0.802 RESID 38 (L): N 120.978 120.978 118.651 2.327 RESID 38 (L): HA 4.023 4.023 4.334 -0.311 RESID 38 (L): C 173.557 173.557 178.415 -4.858 RESID 38 (L): CA 57.404 57.404 56.599 0.805 RESID 38 (L): CB 42.368 42.368 42.192 0.176 RESID 38 (L): H 8.268 8.268 8.015 0.253 RESID 39 (A): N 122.700 122.700 123.156 -0.456 RESID 39 (A): HA 3.885 3.885 4.016 -0.131 RESID 39 (A): C 172.721 172.721 179.280 -6.559 RESID 39 (A): CA 55.440 55.440 55.508 -0.068 RESID 39 (A): CB 16.950 16.950 18.241 -1.291 RESID 39 (A): H 9.043 9.043 8.294 0.749 RESID 40 (L): N 114.462 114.462 114.813 -0.351 RESID 40 (L): HA 4.032 4.032 4.099 -0.067 RESID 40 (L): C 173.110 173.110 179.265 -6.155 RESID 40 (L): CA 57.309 57.309 56.862 0.447 RESID 40 (L): CB 42.034 42.034 40.081 1.953 RESID 40 (L): H 6.862 6.862 7.576 -0.714 RESID 41 (K): N 118.126 118.126 121.918 -3.792 RESID 41 (K): HA 3.842 3.842 3.856 -0.014 RESID 41 (K): C 173.695 173.695 177.870 -4.175 RESID 41 (K): CA 58.742 58.742 59.099 -0.357 RESID 41 (K): CB 32.987 32.987 32.413 0.574 RESID 41 (K): H 7.135 7.135 7.762 -0.627 RESID 42 (Y): N 113.902 113.902 114.330 -0.428 RESID 42 (Y): HA 4.490 4.490 4.723 -0.233 RESID 42 (Y): C 178.884 178.884 174.250 4.634 RESID 42 (Y): CA 58.013 58.013 56.744 1.269 RESID 42 (Y): CB 38.510 38.510 37.943 0.567 RESID 42 (Y): H 7.756 7.756 8.141 -0.385 RESID 43 (H): N 120.909 120.909 122.585 -1.676 RESID 43 (H): HA 3.472 3.472 4.437 -0.965 RESID 43 (H): CA 56.899 56.899 56.181 0.718 RESID 43 (H): CB 31.125 31.125 31.671 -0.546 RESID 43 (H): H 7.134 7.134 8.079 -0.945 RESID 44 (P): HA 3.998 3.998 4.025 -0.027 RESID 44 (P): C 172.774 172.774 177.563 -4.789 RESID 44 (P): CA 65.605 65.605 65.318 0.287 RESID 44 (P): CB 31.610 31.610 31.501 0.109 RESID 45 (D): N 121.379 121.379 114.717 6.662 RESID 45 (D): HA 4.357 4.357 4.538 -0.181 RESID 45 (D): C 173.968 173.968 177.132 -3.164 RESID 45 (D): CA 56.771 56.771 54.459 2.312 RESID 45 (D): CB 40.123 40.123 41.247 -1.124 RESID 45 (D): H 10.727 10.727 8.269 2.458 RESID 46 (K): N 115.902 115.902 118.290 -2.388 RESID 46 (K): HA 4.358 4.358 4.118 0.240 RESID 46 (K): C 176.450 176.450 176.204 0.246 RESID 46 (K): CA 54.774 54.774 57.581 -2.807 RESID 46 (K): CB 33.189 33.189 32.561 0.628 RESID 46 (K): H 7.475 7.475 8.255 -0.780 RESID 47 (N): N 117.709 117.709 117.088 0.621 RESID 47 (N): HA 5.150 5.150 5.148 0.002 RESID 47 (N): C 170.657 170.657 173.029 -2.372 RESID 47 (N): CA 51.540 51.540 50.202 1.338 RESID 47 (N): CB 41.556 41.556 38.190 3.366 RESID 47 (N): H 7.410 7.410 7.471 -0.061 RESID 48 (P): HA 4.366 4.366 4.420 -0.054 RESID 48 (P): C 174.739 174.739 176.562 -1.823 RESID 48 (P): CA 64.112 64.112 62.749 1.363 RESID 48 (P): CB 31.524 31.524 32.577 -1.053 RESID 49 (D): N 117.619 117.619 116.937 0.682 RESID 49 (D): HA 4.377 4.377 4.482 -0.105 RESID 49 (D): C 177.335 177.335 175.981 1.354 RESID 49 (D): CA 54.585 54.585 54.901 -0.316 RESID 49 (D): CB 40.254 40.254 41.107 -0.853 RESID 49 (D): H 8.679 8.679 8.426 0.253 RESID 50 (N): N 114.537 114.537 118.344 -3.807 RESID 50 (N): HA 5.200 5.200 4.647 0.553 RESID 50 (N): C 178.245 178.245 174.884 3.361 RESID 50 (N): CA 50.135 50.135 52.240 -2.105 RESID 50 (N): CB 39.576 39.576 38.099 1.477 RESID 50 (N): H 7.341 7.341 7.979 -0.638 RESID 51 (P): HA 4.364 4.364 4.526 -0.162 RESID 51 (P): C 173.714 173.714 177.570 -3.856 RESID 51 (P): CA 64.618 64.618 63.114 1.504 RESID 51 (P): CB 32.101 32.101 31.881 0.220 RESID 52 (E): N 118.597 118.597 121.291 -2.694 RESID 52 (E): HA 4.188 4.188 4.103 0.085 RESID 52 (E): C 173.216 173.216 177.662 -4.446 RESID 52 (E): CA 58.950 58.950 60.316 -1.366 RESID 52 (E): CB 29.199 29.199 29.422 -0.223 RESID 52 (E): H 8.048 8.048 8.749 -0.701 RESID 53 (A): N 122.149 122.149 120.922 1.227 RESID 53 (A): HA 3.974 3.974 4.469 -0.495 RESID 53 (A): C 173.485 173.485 179.356 -5.871 RESID 53 (A): CA 55.071 55.071 54.713 0.358 RESID 53 (A): CB 17.777 17.777 18.303 -0.526 RESID 53 (A): H 7.606 7.606 8.356 -0.750 RESID 54 (A): N 119.475 119.475 121.789 -2.314 RESID 54 (A): HA 4.227 4.227 4.114 0.113 RESID 54 (A): C 171.125 171.125 179.084 -7.959 RESID 54 (A): CA 55.171 55.171 54.556 0.615 RESID 54 (A): CB 17.847 17.847 18.549 -0.702 RESID 54 (A): H 7.680 7.680 8.275 -0.595 RESID 55 (D): N 120.134 120.134 119.241 0.893 RESID 55 (D): HA 4.421 4.421 4.360 0.061 RESID 55 (D): C 173.088 173.088 178.571 -5.483 RESID 55 (D): CA 57.406 57.406 57.836 -0.430 RESID 55 (D): CB 40.329 40.329 40.988 -0.659 RESID 55 (D): H 7.983 7.983 8.354 -0.371 RESID 56 (K): N 120.915 120.915 119.466 1.449 RESID 56 (K): HA 3.910 3.910 3.859 0.051 RESID 56 (K): C 173.210 173.210 178.788 -5.578 RESID 56 (K): CA 58.481 58.481 58.721 -0.240 RESID 56 (K): CB 30.908 30.908 31.681 -0.773 RESID 56 (K): H 7.758 7.758 7.455 0.303 RESID 57 (F): N 120.024 120.024 120.157 -0.133 RESID 57 (F): HA 4.005 4.005 4.055 -0.050 RESID 57 (F): C 174.430 174.430 177.154 -2.724 RESID 57 (F): CA 61.540 61.540 61.921 -0.381 RESID 57 (F): CB 39.088 39.088 39.030 0.058 RESID 57 (F): H 8.861 8.861 8.846 0.015 RESID 58 (K): N 119.306 119.306 119.894 -0.588 RESID 58 (K): HA 3.953 3.953 3.882 0.071 RESID 58 (K): C 172.875 172.875 178.574 -5.699 RESID 58 (K): CA 59.861 59.861 60.164 -0.303 RESID 58 (K): CB 32.309 32.309 32.376 -0.067 RESID 58 (K): H 7.846 7.846 8.416 -0.570 RESID 59 (E): N 119.732 119.732 117.742 1.990 RESID 59 (E): HA 4.049 4.049 4.080 -0.031 RESID 59 (E): C 171.935 171.935 179.083 -7.148 RESID 59 (E): CA 59.473 59.473 59.019 0.454 RESID 59 (E): CB 29.827 29.827 29.247 0.580 RESID 59 (E): H 7.732 7.732 7.897 -0.165 RESID 60 (I): N 119.074 119.074 121.719 -2.645 RESID 60 (I): HA 3.688 3.688 3.581 0.107 RESID 60 (I): C 174.424 174.424 178.031 -3.607 RESID 60 (I): CA 65.274 65.274 65.882 -0.608 RESID 60 (I): CB 38.447 38.447 37.568 0.879 RESID 60 (I): H 8.429 8.429 8.253 0.176 RESID 61 (N): N 120.038 120.038 117.371 2.667 RESID 61 (N): HA 4.301 4.301 4.281 0.020 RESID 61 (N): C 174.271 174.271 177.528 -3.257 RESID 61 (N): CA 56.556 56.556 55.916 0.639 RESID 61 (N): CB 38.283 38.283 38.323 -0.040 RESID 61 (N): H 8.025 8.025 8.428 -0.403 RESID 62 (N): N 119.502 119.502 119.114 0.388 RESID 62 (N): HA 4.310 4.310 4.371 -0.061 RESID 62 (N): C 176.042 176.042 177.050 -1.008 RESID 62 (N): CA 56.548 56.548 56.776 -0.228 RESID 62 (N): CB 38.721 38.721 38.500 0.221 RESID 62 (N): H 8.042 8.042 7.938 0.104 RESID 63 (A): N 119.769 119.769 122.602 -2.833 RESID 63 (A): HA 3.686 3.686 3.792 -0.106 RESID 63 (A): C 173.564 173.564 179.145 -5.581 RESID 63 (A): CA 55.540 55.540 54.856 0.684 RESID 63 (A): CB 18.506 18.506 17.843 0.663 RESID 63 (A): H 7.944 7.944 8.471 -0.527 RESID 64 (H): N 115.292 115.292 118.529 -3.237 RESID 64 (H): HA 3.527 3.527 4.117 -0.590 RESID 64 (H): CA 60.384 60.384 58.908 1.476 RESID 64 (H): CB 29.935 29.935 29.634 0.301 RESID 64 (H): H 8.055 8.055 8.404 -0.349 RESID 65 (A): N 122.093 122.093 121.122 0.971 RESID 65 (A): HA 3.506 3.506 3.926 -0.420 RESID 65 (A): C 172.454 172.454 179.207 -6.753 RESID 65 (A): CA 54.991 54.991 53.706 1.285 RESID 65 (A): CB 18.138 18.138 19.564 -1.426 RESID 65 (A): H 7.944 7.944 7.553 0.391 RESID 66 (I): N 115.954 115.954 118.923 -2.969 RESID 66 (I): HA 3.458 3.458 3.618 -0.160 RESID 66 (I): C 175.394 175.394 178.593 -3.199 RESID 66 (I): CA 63.608 63.608 63.482 0.126 RESID 66 (I): CB 37.989 37.989 36.291 1.698 RESID 66 (I): H 7.358 7.358 7.973 -0.615 RESID 67 (L): N 111.268 111.268 117.045 -5.777 RESID 67 (L): HA 3.675 3.675 4.029 -0.354 RESID 67 (L): C 174.490 174.490 178.836 -4.346 RESID 67 (L): CA 56.567 56.567 56.950 -0.383 RESID 67 (L): CB 42.054 42.054 40.062 1.992 RESID 67 (L): H 7.743 7.743 7.831 -0.088 RESID 68 (T): N 103.399 103.399 109.388 -5.989 RESID 68 (T): HA 4.023 4.023 4.175 -0.152 RESID 68 (T): C 178.796 178.796 173.658 5.138 RESID 68 (T): CA 61.672 61.672 61.989 -0.317 RESID 68 (T): CB 69.052 69.052 68.096 0.956 RESID 68 (T): H 7.104 7.104 7.335 -0.231 RESID 69 (D): N 125.057 125.057 121.796 3.261 RESID 69 (D): HA 4.701 4.701 4.665 0.036 RESID 69 (D): C 177.204 177.204 176.212 0.992 RESID 69 (D): CA 52.759 52.759 53.079 -0.320 RESID 69 (D): CB 42.751 42.751 43.285 -0.534 RESID 69 (D): H 7.076 7.076 7.265 -0.189 RESID 70 (A): N 128.178 128.178 127.617 0.561 RESID 70 (A): HA 3.897 3.897 4.110 -0.213 RESID 70 (A): C 171.909 171.909 178.939 -7.030 RESID 70 (A): CA 55.826 55.826 55.022 0.805 RESID 70 (A): CB 18.474 18.474 18.835 -0.361 RESID 70 (A): H 8.761 8.761 8.652 0.109 RESID 71 (T): N 113.629 113.629 115.699 -2.070 RESID 71 (T): HA 3.981 3.981 4.128 -0.147 RESID 71 (T): C 175.038 175.038 176.638 -1.600 RESID 71 (T): CA 66.164 66.164 66.580 -0.416 RESID 71 (T): CB 68.319 68.319 68.793 -0.474 RESID 71 (T): H 7.957 7.957 8.023 -0.066 RESID 72 (K): N 122.501 122.501 120.970 1.531 RESID 72 (K): HA 3.810 3.810 4.055 -0.245 RESID 72 (K): C 173.814 173.814 178.803 -4.989 RESID 72 (K): CA 60.291 60.291 59.420 0.871 RESID 72 (K): CB 32.806 32.806 32.264 0.542 RESID 72 (K): H 8.309 8.309 9.087 -0.778 RESID 73 (R): N 120.595 120.595 118.383 2.212 RESID 73 (R): HA 3.603 3.603 4.136 -0.533 RESID 73 (R): C 174.477 174.477 177.950 -3.473 RESID 73 (R): CA 60.829 60.829 58.642 2.187 RESID 73 (R): H 9.258 9.258 7.648 1.610 RESID 74 (N): N 115.425 115.425 119.213 -3.788 RESID 74 (N): HA 4.431 4.431 4.484 -0.053 RESID 74 (N): C 174.296 174.296 178.027 -3.731 RESID 74 (N): CA 56.710 56.710 56.697 0.013 RESID 74 (N): CB 38.730 38.730 38.420 0.310 RESID 74 (N): H 7.534 7.534 7.930 -0.396 RESID 75 (I): N 119.020 119.020 118.483 0.537 RESID 75 (I): HA 3.633 3.633 3.828 -0.195 RESID 75 (I): C 174.667 174.667 177.186 -2.519 RESID 75 (I): CA 65.505 65.505 63.942 1.563 RESID 75 (I): CB 38.225 38.225 36.426 1.799 RESID 75 (I): H 7.656 7.656 8.383 -0.727 RESID 76 (Y): N 121.913 121.913 121.960 -0.047 RESID 76 (Y): HA 4.015 4.015 4.071 -0.056 RESID 76 (Y): C 173.323 173.323 176.840 -3.517 RESID 76 (Y): CA 61.547 61.547 62.060 -0.513 RESID 76 (Y): CB 38.753 38.753 38.217 0.536 RESID 76 (Y): H 8.894 8.894 7.923 0.971 RESID 77 (D): N 120.151 120.151 116.880 3.271 RESID 77 (D): HA 4.337 4.337 4.339 -0.002 RESID 77 (D): C 174.321 174.321 177.518 -3.197 RESID 77 (D): CA 56.919 56.919 55.499 1.420 RESID 77 (D): CB 39.985 39.985 40.901 -0.916 RESID 77 (D): H 9.151 9.151 7.759 1.392 RESID 78 (K): N 117.659 117.659 118.629 -0.970 RESID 78 (K): HA 3.927 3.927 3.955 -0.028 RESID 78 (K): C 174.237 174.237 177.362 -3.125 RESID 78 (K): CA 58.413 58.413 58.115 0.298 RESID 78 (K): CB 33.642 33.642 32.779 0.863 RESID 78 (K): H 7.378 7.378 7.692 -0.314 RESID 79 (Y): N 115.151 115.151 114.777 0.374 RESID 79 (Y): HA 4.621 4.621 4.673 -0.052 RESID 79 (Y): C 175.424 175.424 177.721 -2.297 RESID 79 (Y): CA 56.573 56.573 58.913 -2.340 RESID 79 (Y): H 8.505 8.505 8.343 0.162 RESID 80 (G): N 110.813 110.813 107.939 2.874 RESID 80 (G): C 177.481 177.481 176.266 1.215 RESID 80 (G): CA 45.545 45.545 46.801 -1.256 RESID 80 (G): H 8.222 8.222 8.699 -0.477 RESID 81 (S): N 117.578 117.578 116.816 0.762 RESID 81 (S): C 174.532 174.532 176.452 -1.920 RESID 81 (S): CA 61.579 61.579 60.877 0.702 RESID 81 (S): H 8.883 8.883 8.000 0.883 RESID 82 (L): N 123.998 123.998 120.956 3.042 RESID 82 (L): HA 4.271 4.271 4.508 -0.237 RESID 82 (L): C 173.400 173.400 178.529 -5.129 RESID 82 (L): CA 57.932 57.932 57.440 0.492 RESID 82 (L): CB 41.387 41.387 41.514 -0.127 RESID 82 (L): H 8.920 8.920 8.152 0.768 RESID 83 (G): N 105.677 105.677 107.162 -1.485 RESID 83 (G): C 177.230 177.230 176.260 0.970 RESID 83 (G): CA 47.648 47.648 47.707 -0.059 RESID 83 (G): H 7.565 7.565 8.770 -1.205 RESID 84 (L): N 119.542 119.542 122.224 -2.682 RESID 84 (L): HA 4.059 4.059 4.215 -0.156 RESID 84 (L): C 173.036 173.036 178.024 -4.988 RESID 84 (L): CA 57.433 57.433 57.411 0.022 RESID 84 (L): H 7.495 7.495 7.565 -0.070 RESID 85 (Y): N 121.424 121.424 119.036 2.388 RESID 85 (Y): HA 4.258 4.258 4.301 -0.043 RESID 85 (Y): CA 60.970 60.970 60.433 0.537 RESID 85 (Y): CB 38.308 38.308 37.793 0.515 RESID 85 (Y): H 7.894 7.894 7.609 0.285 RESID 86 (V): N 120.088 120.088 119.157 0.931 RESID 86 (V): HA 3.276 3.276 3.257 0.019 RESID 86 (V): C 174.300 174.300 176.758 -2.458 RESID 86 (V): CA 66.309 66.309 64.339 1.970 RESID 86 (V): CB 31.674 31.674 31.593 0.081 RESID 86 (V): H 8.402 8.402 8.539 -0.137 RESID 87 (A): N 121.800 121.800 122.430 -0.630 RESID 87 (A): HA 3.737 3.737 3.935 -0.198 RESID 87 (A): C 172.312 172.312 179.237 -6.925 RESID 87 (A): CA 54.443 54.443 55.069 -0.626 RESID 87 (A): CB 18.401 18.401 18.273 0.128 RESID 87 (A): H 8.317 8.317 7.636 0.681 RESID 88 (E): N 118.012 118.012 117.606 0.406 RESID 88 (E): HA 3.875 3.875 4.004 -0.129 RESID 88 (E): C 174.071 174.071 178.844 -4.773 RESID 88 (E): CA 58.766 58.766 58.823 -0.057 RESID 88 (E): CB 29.549 29.549 29.501 0.048 RESID 88 (E): H 7.777 7.777 7.813 -0.036 RESID 89 (Q): N 116.164 116.164 117.373 -1.209 RESID 89 (Q): HA 3.711 3.711 4.138 -0.427 RESID 89 (Q): C 174.572 174.572 177.739 -3.167 RESID 89 (Q): CA 57.045 57.045 57.772 -0.727 RESID 89 (Q): CB 28.664 28.664 29.339 -0.675 RESID 89 (Q): H 7.704 7.704 7.552 0.152 RESID 90 (F): N 114.734 114.734 117.843 -3.109 RESID 90 (F): HA 4.710 4.710 4.403 0.307 RESID 90 (F): C 175.715 175.715 175.818 -0.103 RESID 90 (F): CA 57.405 57.405 59.482 -2.077 RESID 90 (F): CB 40.203 40.203 39.755 0.448 RESID 90 (F): H 8.241 8.241 8.471 -0.230 RESID 91 (G): N 111.234 111.234 105.957 5.277 RESID 91 (G): C 176.788 176.788 174.827 1.961 RESID 91 (G): CA 45.170 45.170 44.639 0.531 RESID 91 (G): H 7.668 7.668 7.205 0.463 RESID 92 (E): N 123.392 123.392 124.322 -0.930 RESID 92 (E): HA 3.842 3.842 3.951 -0.109 RESID 92 (E): C 174.798 174.798 177.957 -3.159 RESID 92 (E): CA 59.258 59.258 59.488 -0.230 RESID 92 (E): CB 29.618 29.618 29.565 0.053 RESID 92 (E): H 8.793 8.793 8.841 -0.048 RESID 93 (E): N 118.621 118.621 116.717 1.904 RESID 93 (E): HA 4.185 4.185 4.134 0.051 RESID 93 (E): C 175.143 175.143 176.912 -1.769 RESID 93 (E): CA 57.885 57.885 58.266 -0.381 RESID 93 (E): CB 29.067 29.067 28.916 0.150 RESID 93 (E): H 9.356 9.356 8.765 0.591 RESID 94 (N): N 116.563 116.563 117.732 -1.169 RESID 94 (N): HA 4.911 4.911 4.869 0.042 RESID 94 (N): C 176.192 176.192 177.592 -1.400 RESID 94 (N): CA 53.311 53.311 54.604 -1.293 RESID 94 (N): CB 39.744 39.744 39.784 -0.040 RESID 94 (N): H 7.881 7.881 7.836 0.045 RESID 95 (V): N 119.858 119.858 118.758 1.100 RESID 95 (V): HA 3.740 3.740 3.684 0.056 RESID 95 (V): C 175.715 175.715 176.937 -1.222 RESID 95 (V): CA 65.498 65.498 66.798 -1.300 RESID 95 (V): CB 31.966 31.966 31.204 0.762 RESID 95 (V): H 7.405 7.405 8.606 -1.201 RESID 96 (N): N 116.409 116.409 115.923 0.486 RESID 96 (N): HA 4.458 4.458 4.574 -0.116 RESID 96 (N): C 175.322 175.322 176.722 -1.400 RESID 96 (N): CA 55.718 55.718 55.905 -0.187 RESID 96 (N): CB 38.216 38.216 38.233 -0.017 RESID 96 (N): H 8.356 8.356 8.148 0.208 RESID 97 (T): N 111.266 111.266 113.588 -2.322 RESID 97 (T): HA 3.993 3.993 4.213 -0.220 RESID 97 (T): C 177.418 177.418 175.660 1.758 RESID 97 (T): CA 63.604 63.604 65.265 -1.661 RESID 97 (T): CB 69.162 69.162 69.146 0.016 RESID 97 (T): H 7.575 7.575 8.429 -0.854 RESID 98 (Y): N 119.963 119.963 120.429 -0.466 RESID 98 (Y): HA 4.322 4.322 4.324 -0.002 RESID 98 (Y): CA 59.198 59.198 59.700 -0.502 RESID 98 (Y): CB 39.244 39.244 39.512 -0.268 RESID 98 (Y): H 7.480 7.480 7.912 -0.432 RESID 99 (F): HA 4.560 4.560 4.479 0.081 RESID 99 (F): C 177.317 177.317 175.672 1.645 RESID 99 (F): CA 57.993 57.993 57.951 0.042 RESID 99 (F): CB 40.642 40.642 40.132 0.510 N HA C CA CB H RESID 3 (D): 2.692 0.010 -0.453 -0.365 -0.908 0.085 RESID 4 (Q): -0.315 -0.048 -0.389 -0.229 0.275 -0.173 RESID 5 (R): -2.137 -0.197 -0.945 0.615 -0.370 -0.176 RESID 6 (Q): 3.746 -0.418 0.587 1.642 -3.022 0.712 RESID 7 (R): -1.718 0.193 -2.391 -3.005 0.762 -0.445 RESID 8 (S): 3.190 0.010 1.177 -2.023 1.373 -0.391 RESID 9 (L): 5.490 -0.094 -2.677 -1.667 1.322 0.731 RESID 10 (S): 1.096 0.077 2.208 -2.258 -0.237 0.593 RESID 11 (T): -2.055 0.338 2.084 -0.814 0.849 0.505 RESID 12 (S): -5.395 0.181 1.271 -0.662 0.902 -0.460 RESID 13 (G): 2.663 ----- 4.624 0.793 ----- 0.209 RESID 14 (E): -1.061 -0.277 -0.985 0.341 -0.317 0.518 RESID 15 (S): 0.117 ----- ----- ----- ----- -0.925 RESID 16 (L): -1.377 -0.242 -4.488 -0.037 0.489 -0.072 RESID 17 (Y): -4.037 -0.401 -4.747 -0.356 -0.201 -0.949 RESID 18 (H): 3.723 0.068 ----- 0.045 -0.497 -0.601 RESID 19 (V): 3.579 -0.197 -0.822 0.167 -0.100 0.240 RESID 20 (L): -2.798 0.035 -1.240 -1.450 0.674 -0.549 RESID 21 (G): 2.331 ----- 3.038 0.430 ----- 0.340 RESID 22 (L): 2.912 -0.194 1.536 -0.212 2.398 0.245 RESID 23 (D): 0.423 -0.187 -0.576 -0.621 0.783 -0.402 RESID 24 (K): -3.568 -1.486 0.305 -0.178 0.558 -0.616 RESID 25 (N): -0.283 -0.170 1.630 0.227 -1.130 -0.152 RESID 26 (A): -1.794 -0.048 -2.901 0.285 0.931 0.274 RESID 27 (T): -0.295 0.207 -0.098 -0.162 0.513 0.867 RESID 28 (S): -2.541 -0.115 -0.563 -0.396 -0.401 0.318 RESID 29 (D): -1.080 -0.033 -4.065 0.524 0.013 -0.052 RESID 30 (D): 1.409 -0.229 -6.405 0.685 -0.065 0.127 RESID 31 (I): 0.881 -0.290 -3.589 0.428 0.258 -0.061 RESID 32 (K): -0.881 -0.413 -5.877 1.341 -0.250 0.184 RESID 33 (K): -1.508 -0.044 -6.798 0.101 0.280 -0.157 RESID 34 (S): -0.614 0.120 -0.593 -0.367 0.156 -0.392 RESID 35 (Y): -5.845 -0.111 -0.833 0.385 0.710 0.817 RESID 36 (R): -0.887 -0.077 -5.509 0.944 0.635 0.026 RESID 37 (K): -2.058 -0.031 -7.210 0.025 0.487 -0.802 RESID 38 (L): 2.327 -0.311 -4.858 0.805 0.176 0.253 RESID 39 (A): -0.456 -0.131 -6.559 -0.068 -1.291 0.749 RESID 40 (L): -0.351 -0.067 -6.155 0.447 1.953 -0.714 RESID 41 (K): -3.792 -0.014 -4.175 -0.357 0.574 -0.627 RESID 42 (Y): -0.428 -0.233 4.634 1.269 0.567 -0.385 RESID 43 (H): -1.676 -0.965 ----- 0.718 -0.546 -0.945 RESID 44 (P): ----- -0.027 -4.789 0.287 0.109 ----- RESID 45 (D): 6.662 -0.181 -3.164 2.312 -1.124 2.458 RESID 46 (K): -2.388 0.240 0.246 -2.807 0.628 -0.780 RESID 47 (N): 0.621 0.002 -2.372 1.338 3.366 -0.061 RESID 48 (P): ----- -0.054 -1.823 1.363 -1.053 ----- RESID 49 (D): 0.682 -0.105 1.354 -0.316 -0.853 0.253 RESID 50 (N): -3.807 0.553 3.361 -2.105 1.477 -0.638 RESID 51 (P): ----- -0.162 -3.856 1.504 0.220 ----- RESID 52 (E): -2.694 0.085 -4.446 -1.366 -0.223 -0.701 RESID 53 (A): 1.227 -0.495 -5.871 0.358 -0.526 -0.750 RESID 54 (A): -2.314 0.113 -7.959 0.615 -0.702 -0.595 RESID 55 (D): 0.893 0.061 -5.483 -0.430 -0.659 -0.371 RESID 56 (K): 1.449 0.051 -5.578 -0.240 -0.773 0.303 RESID 57 (F): -0.133 -0.050 -2.724 -0.381 0.058 0.015 RESID 58 (K): -0.588 0.071 -5.699 -0.303 -0.067 -0.570 RESID 59 (E): 1.990 -0.031 -7.148 0.454 0.580 -0.165 RESID 60 (I): -2.645 0.107 -3.607 -0.608 0.879 0.176 RESID 61 (N): 2.667 0.020 -3.257 0.639 -0.040 -0.403 RESID 62 (N): 0.388 -0.061 -1.008 -0.228 0.221 0.104 RESID 63 (A): -2.833 -0.106 -5.581 0.684 0.663 -0.527 RESID 64 (H): -3.237 -0.590 ----- 1.476 0.301 -0.349 RESID 65 (A): 0.971 -0.420 -6.753 1.285 -1.426 0.391 RESID 66 (I): -2.969 -0.160 -3.199 0.126 1.698 -0.615 RESID 67 (L): -5.777 -0.354 -4.346 -0.383 1.992 -0.088 RESID 68 (T): -5.989 -0.152 5.138 -0.317 0.956 -0.231 RESID 69 (D): 3.261 0.036 0.992 -0.320 -0.534 -0.189 RESID 70 (A): 0.561 -0.213 -7.030 0.805 -0.361 0.109 RESID 71 (T): -2.070 -0.147 -1.600 -0.416 -0.474 -0.066 RESID 72 (K): 1.531 -0.245 -4.989 0.871 0.542 -0.778 RESID 73 (R): 2.212 -0.533 -3.473 2.187 ----- 1.610 RESID 74 (N): -3.788 -0.053 -3.731 0.013 0.310 -0.396 RESID 75 (I): 0.537 -0.195 -2.519 1.563 1.799 -0.727 RESID 76 (Y): -0.047 -0.056 -3.517 -0.513 0.536 0.971 RESID 77 (D): 3.271 -0.002 -3.197 1.420 -0.916 1.392 RESID 78 (K): -0.970 -0.028 -3.125 0.298 0.863 -0.314 RESID 79 (Y): 0.374 -0.052 -2.297 -2.340 ----- 0.162 RESID 80 (G): 2.874 ----- 1.215 -1.256 ----- -0.477 RESID 81 (S): 0.762 ----- -1.920 0.702 ----- 0.883 RESID 82 (L): 3.042 -0.237 -5.129 0.492 -0.127 0.768 RESID 83 (G): -1.485 ----- 0.970 -0.059 ----- -1.205 RESID 84 (L): -2.682 -0.156 -4.988 0.022 ----- -0.070 RESID 85 (Y): 2.388 -0.043 ----- 0.537 0.515 0.285 RESID 86 (V): 0.931 0.019 -2.458 1.970 0.081 -0.137 RESID 87 (A): -0.630 -0.198 -6.925 -0.626 0.128 0.681 RESID 88 (E): 0.406 -0.129 -4.773 -0.057 0.048 -0.036 RESID 89 (Q): -1.209 -0.427 -3.167 -0.727 -0.675 0.152 RESID 90 (F): -3.109 0.307 -0.103 -2.077 0.448 -0.230 RESID 91 (G): 5.277 ----- 1.961 0.531 ----- 0.463 RESID 92 (E): -0.930 -0.109 -3.159 -0.230 0.053 -0.048 RESID 93 (E): 1.904 0.051 -1.769 -0.381 0.150 0.591 RESID 94 (N): -1.169 0.042 -1.400 -1.293 -0.040 0.045 RESID 95 (V): 1.100 0.056 -1.222 -1.300 0.762 -1.201 RESID 96 (N): 0.486 -0.116 -1.400 -0.187 -0.017 0.208 RESID 97 (T): -2.322 -0.220 1.758 -1.661 0.016 -0.854 RESID 98 (Y): -0.466 -0.002 ----- -0.502 -0.268 -0.432 RESID 99 (F): ----- 0.081 1.645 0.042 0.510 ----- DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 93 Average Difference: 0.217 +/- 2.555 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 101 Average Difference: 0.093 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 3.781 ppm Count: 92 Average Difference: 2.266 +/- 3.043 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 97 Average Difference: 0.012 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 0.912 ppm Count: 88 Average Difference: -0.188 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 93 Average Difference: 0.046 +/- 0.613 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.453 -0.162 RESID 2 (A): C 175.019 175.019 176.848 -1.829 RESID 2 (A): CA 52.571 52.571 51.363 1.208 RESID 2 (A): CB 19.119 19.119 19.685 -0.566 RESID 3 (D): N 120.192 120.192 123.517 -3.325 RESID 3 (D): HA 4.485 4.485 4.590 -0.105 RESID 3 (D): C 175.549 175.549 175.403 0.146 RESID 3 (D): CA 54.252 54.252 54.752 -0.500 RESID 3 (D): CB 41.232 41.232 41.012 0.220 RESID 3 (D): H 8.336 8.336 8.564 -0.228 RESID 4 (Q): N 121.286 121.286 121.306 -0.020 RESID 4 (Q): HA 4.202 4.202 4.672 -0.470 RESID 4 (Q): C 175.579 175.579 175.131 0.448 RESID 4 (Q): CA 56.326 56.326 55.254 1.073 RESID 4 (Q): CB 29.117 29.117 30.487 -1.370 RESID 4 (Q): H 8.404 8.404 8.340 0.064 RESID 5 (R): N 121.138 121.138 122.056 -0.918 RESID 5 (R): HA 4.164 4.164 4.501 -0.337 RESID 5 (R): C 175.327 175.327 176.096 -0.769 RESID 5 (R): CA 56.776 56.776 55.642 1.134 RESID 5 (R): CB 30.511 30.511 30.656 -0.145 RESID 5 (R): H 8.281 8.281 8.673 -0.392 RESID 6 (Q): N 120.348 120.348 116.932 3.416 RESID 6 (Q): HA 4.189 4.189 3.960 0.229 RESID 6 (Q): C 175.838 175.838 177.093 -1.255 RESID 6 (Q): CA 56.208 56.208 57.328 -1.119 RESID 6 (Q): CB 29.131 29.131 28.052 1.079 RESID 6 (Q): H 8.253 8.253 8.132 0.121 RESID 7 (R): N 121.761 121.761 120.565 1.196 RESID 7 (R): HA 4.241 4.241 4.028 0.213 RESID 7 (R): C 175.708 175.708 178.177 -2.469 RESID 7 (R): CA 56.336 56.336 58.820 -2.484 RESID 7 (R): CB 30.771 30.771 29.466 1.305 RESID 7 (R): H 8.211 8.211 8.710 -0.499 RESID 8 (S): N 116.450 116.450 114.265 2.185 RESID 8 (S): HA 4.384 4.384 4.327 0.057 RESID 8 (S): C 177.569 177.569 175.586 1.983 RESID 8 (S): CA 58.298 58.298 60.378 -2.080 RESID 8 (S): CB 63.786 63.786 62.555 1.231 RESID 8 (S): H 8.220 8.220 7.857 0.363 RESID 9 (L): N 123.709 123.709 116.046 7.663 RESID 9 (L): HA 4.354 4.354 4.379 -0.025 RESID 9 (L): C 174.915 174.915 178.362 -3.447 RESID 9 (L): CA 54.976 54.976 56.690 -1.714 RESID 9 (L): CB 42.678 42.678 41.380 1.298 RESID 9 (L): H 8.091 8.091 7.761 0.330 RESID 10 (S): N 115.478 115.478 115.993 -0.515 RESID 10 (S): HA 4.561 4.561 4.485 0.076 RESID 10 (S): C 177.096 177.096 174.675 2.421 RESID 10 (S): CA 58.016 58.016 60.135 -2.119 RESID 10 (S): CB 64.062 64.062 64.203 -0.141 RESID 10 (S): H 8.187 8.187 8.082 0.105 RESID 11 (T): N 114.393 114.393 114.957 -0.564 RESID 11 (T): HA 4.516 4.516 4.841 -0.325 RESID 11 (T): C 177.232 177.232 174.662 2.570 RESID 11 (T): CA 61.740 61.740 61.432 0.308 RESID 11 (T): CB 69.478 69.478 69.419 0.059 RESID 11 (T): H 8.180 8.180 7.781 0.399 RESID 12 (S): N 117.125 117.125 121.392 -4.267 RESID 12 (S): HA 4.391 4.391 4.430 -0.039 RESID 12 (S): C 176.856 176.856 175.057 1.799 RESID 12 (S): CA 58.537 58.537 59.552 -1.015 RESID 12 (S): CB 63.915 63.915 63.174 0.741 RESID 12 (S): H 8.171 8.171 9.419 -1.248 RESID 13 (G): N 111.544 111.544 107.887 3.657 RESID 13 (G): C 178.243 178.243 173.955 4.288 RESID 13 (G): CA 45.480 45.480 45.412 0.068 RESID 13 (G): H 8.381 8.381 8.272 0.109 RESID 14 (E): N 119.223 119.223 117.570 1.653 RESID 14 (E): HA 4.440 4.440 4.566 -0.126 RESID 14 (E): C 174.876 174.876 175.459 -0.583 RESID 14 (E): CA 56.424 56.424 55.343 1.081 RESID 14 (E): CB 30.978 30.978 30.994 -0.016 RESID 14 (E): H 8.149 8.149 7.872 0.277 RESID 15 (S): N 117.752 117.752 116.898 0.854 RESID 15 (S): H 8.437 8.437 8.657 -0.220 RESID 16 (L): N 121.072 121.072 122.786 -1.714 RESID 16 (L): HA 3.861 3.861 4.090 -0.229 RESID 16 (L): C 174.423 174.423 179.352 -4.929 RESID 16 (L): CA 57.425 57.425 58.142 -0.717 RESID 16 (L): CB 41.676 41.676 39.951 1.725 RESID 16 (L): H 8.233 8.233 8.512 -0.279 RESID 17 (Y): N 111.961 111.961 114.899 -2.938 RESID 17 (Y): HA 3.662 3.662 4.119 -0.457 RESID 17 (Y): C 173.256 173.256 178.638 -5.382 RESID 17 (Y): CA 61.866 61.866 61.680 0.186 RESID 17 (Y): CB 37.407 37.407 37.370 0.037 RESID 17 (Y): H 6.929 6.929 8.265 -1.336 RESID 18 (H): N 119.254 119.254 117.300 1.954 RESID 18 (H): HA 4.439 4.439 4.367 0.072 RESID 18 (H): CA 58.914 58.914 58.207 0.707 RESID 18 (H): CB 29.615 29.615 30.608 -0.993 RESID 18 (H): H 7.672 7.672 7.830 -0.158 RESID 19 (V): N 120.746 120.746 119.232 1.514 RESID 19 (V): HA 3.705 3.705 3.867 -0.162 RESID 19 (V): C 175.643 175.643 177.001 -1.358 RESID 19 (V): CA 65.533 65.533 66.022 -0.489 RESID 19 (V): CB 31.465 31.465 31.407 0.059 RESID 19 (V): H 7.883 7.883 7.906 -0.023 RESID 20 (L): N 114.576 114.576 117.180 -2.604 RESID 20 (L): HA 4.361 4.361 4.395 -0.034 RESID 20 (L): C 175.746 175.746 177.042 -1.296 RESID 20 (L): CA 53.281 53.281 55.034 -1.753 RESID 20 (L): CB 42.900 42.900 42.447 0.453 RESID 20 (L): H 6.626 6.626 7.572 -0.946 RESID 21 (G): N 109.239 109.239 106.688 2.551 RESID 21 (G): C 177.637 177.637 174.719 2.918 RESID 21 (G): CA 46.283 46.283 45.818 0.465 RESID 21 (G): H 7.991 7.991 7.622 0.369 RESID 22 (L): N 119.495 119.495 115.292 4.203 RESID 22 (L): HA 4.767 4.767 4.822 -0.055 RESID 22 (L): C 177.306 177.306 176.226 1.080 RESID 22 (L): CA 52.882 52.882 52.483 0.400 RESID 22 (L): CB 45.907 45.907 43.379 2.528 RESID 22 (L): H 7.765 7.765 7.267 0.498 RESID 23 (D): N 118.518 118.518 119.441 -0.923 RESID 23 (D): HA 4.589 4.589 4.625 -0.036 RESID 23 (D): C 176.597 176.597 177.678 -1.081 RESID 23 (D): CA 52.031 52.031 53.850 -1.819 RESID 23 (D): CB 43.481 43.481 42.570 0.911 RESID 23 (D): H 7.977 7.977 8.511 -0.534 RESID 24 (K): N 115.499 115.499 118.065 -2.566 RESID 24 (K): HA 2.152 2.152 3.335 -1.183 RESID 24 (K): C 176.231 176.231 175.831 0.400 RESID 24 (K): CA 57.067 57.067 57.334 -0.267 RESID 24 (K): CB 32.362 32.362 31.370 0.992 RESID 24 (K): H 7.811 7.811 8.540 -0.729 RESID 25 (N): N 115.622 115.622 116.716 -1.094 RESID 25 (N): HA 4.525 4.525 4.814 -0.289 RESID 25 (N): C 176.698 176.698 174.782 1.916 RESID 25 (N): CA 52.873 52.873 52.807 0.066 RESID 25 (N): CB 38.074 38.074 39.698 -1.624 RESID 25 (N): H 7.817 7.817 7.810 0.007 RESID 26 (A): N 122.970 122.970 124.375 -1.405 RESID 26 (A): HA 4.359 4.359 4.381 -0.022 RESID 26 (A): C 173.847 173.847 176.483 -2.636 RESID 26 (A): CA 52.917 52.917 52.472 0.445 RESID 26 (A): CB 20.967 20.967 20.129 0.838 RESID 26 (A): H 7.646 7.646 7.346 0.300 RESID 27 (T): N 113.252 113.252 114.120 -0.868 RESID 27 (T): HA 4.657 4.657 4.472 0.185 RESID 27 (T): C 175.986 175.986 176.204 -0.218 RESID 27 (T): CA 60.427 60.427 59.333 1.094 RESID 27 (T): CB 71.702 71.702 70.459 1.243 RESID 27 (T): H 9.089 9.089 8.250 0.839 RESID 28 (S): N 115.961 115.961 118.063 -2.102 RESID 28 (S): HA 3.930 3.930 4.037 -0.107 RESID 28 (S): C 175.440 175.440 176.060 -0.620 RESID 28 (S): CA 62.515 62.515 62.844 -0.329 RESID 28 (S): CB 62.713 62.713 63.133 -0.420 RESID 28 (S): H 9.095 9.095 8.832 0.263 RESID 29 (D): N 119.797 119.797 120.845 -1.048 RESID 29 (D): HA 4.403 4.403 4.386 0.017 RESID 29 (D): C 173.862 173.862 177.992 -4.130 RESID 29 (D): CA 57.783 57.783 57.559 0.224 RESID 29 (D): CB 41.051 41.051 40.953 0.098 RESID 29 (D): H 8.122 8.122 8.201 -0.079 RESID 30 (D): N 120.847 120.847 119.511 1.336 RESID 30 (D): HA 4.347 4.347 4.583 -0.236 RESID 30 (D): C 172.627 172.627 178.774 -6.147 RESID 30 (D): CA 57.689 57.689 56.728 0.961 RESID 30 (D): CB 40.982 40.982 41.072 -0.090 RESID 30 (D): H 7.851 7.851 7.754 0.097 RESID 31 (I): N 121.776 121.776 121.103 0.673 RESID 31 (I): HA 3.516 3.516 3.669 -0.153 RESID 31 (I): C 174.709 174.709 178.407 -3.698 RESID 31 (I): CA 65.486 65.486 65.252 0.234 RESID 31 (I): CB 38.241 38.241 37.911 0.330 RESID 31 (I): H 8.122 8.122 8.170 -0.048 RESID 32 (K): N 119.510 119.510 120.210 -0.700 RESID 32 (K): HA 4.077 4.077 4.444 -0.367 RESID 32 (K): C 172.959 172.959 179.235 -6.276 RESID 32 (K): CA 60.835 60.835 58.685 2.150 RESID 32 (K): CB 32.504 32.504 32.105 0.399 RESID 32 (K): H 8.172 8.172 8.352 -0.180 RESID 33 (K): N 119.042 119.042 120.589 -1.547 RESID 33 (K): HA 3.968 3.968 4.040 -0.072 RESID 33 (K): C 172.323 172.323 179.331 -7.008 RESID 33 (K): CA 60.006 60.006 59.761 0.245 RESID 33 (K): CB 32.713 32.713 32.261 0.452 RESID 33 (K): H 8.342 8.342 7.838 0.504 RESID 34 (S): N 115.060 115.060 115.313 -0.253 RESID 34 (S): HA 4.260 4.260 4.213 0.047 RESID 34 (S): C 175.503 175.503 176.187 -0.684 RESID 34 (S): CA 61.734 61.734 62.322 -0.588 RESID 34 (S): CB 63.088 63.088 63.180 -0.092 RESID 34 (S): H 8.161 8.161 8.695 -0.534 RESID 35 (Y): N 119.241 119.241 123.195 -3.954 RESID 35 (Y): HA 3.874 3.874 4.134 -0.260 RESID 35 (Y): C 176.352 176.352 176.972 -0.620 RESID 35 (Y): CA 61.869 61.869 61.521 0.348 RESID 35 (Y): CB 38.790 38.790 38.384 0.406 RESID 35 (Y): H 8.499 8.499 7.759 0.740 RESID 36 (R): N 116.674 116.674 117.876 -1.202 RESID 36 (R): HA 3.453 3.453 3.531 -0.078 RESID 36 (R): C 173.135 173.135 178.679 -5.544 RESID 36 (R): CA 59.610 59.610 58.548 1.062 RESID 36 (R): CB 29.879 29.879 29.220 0.659 RESID 36 (R): H 7.967 7.967 8.111 -0.144 RESID 37 (K): N 116.974 116.974 119.048 -2.074 RESID 37 (K): HA 3.970 3.970 3.989 -0.019 RESID 37 (K): C 172.489 172.489 179.667 -7.178 RESID 37 (K): CA 59.377 59.377 59.368 0.009 RESID 37 (K): CB 32.757 32.757 32.238 0.519 RESID 37 (K): H 7.275 7.275 8.243 -0.968 RESID 38 (L): N 120.978 120.978 118.701 2.277 RESID 38 (L): HA 4.023 4.023 4.285 -0.262 RESID 38 (L): C 173.557 173.557 178.372 -4.815 RESID 38 (L): CA 57.404 57.404 56.598 0.806 RESID 38 (L): CB 42.368 42.368 42.175 0.193 RESID 38 (L): H 8.268 8.268 7.649 0.619 RESID 39 (A): N 122.700 122.700 123.055 -0.355 RESID 39 (A): HA 3.885 3.885 3.823 0.062 RESID 39 (A): C 172.721 172.721 178.871 -6.150 RESID 39 (A): CA 55.440 55.440 55.278 0.162 RESID 39 (A): CB 16.950 16.950 18.210 -1.260 RESID 39 (A): H 9.043 9.043 8.317 0.726 RESID 40 (L): N 114.462 114.462 113.914 0.548 RESID 40 (L): HA 4.032 4.032 4.009 0.023 RESID 40 (L): C 173.110 173.110 179.116 -6.006 RESID 40 (L): CA 57.309 57.309 56.635 0.674 RESID 40 (L): CB 42.034 42.034 40.175 1.859 RESID 40 (L): H 6.862 6.862 7.451 -0.589 RESID 41 (K): N 118.126 118.126 121.628 -3.502 RESID 41 (K): HA 3.842 3.842 3.798 0.044 RESID 41 (K): C 173.695 173.695 177.832 -4.137 RESID 41 (K): CA 58.742 58.742 59.157 -0.415 RESID 41 (K): CB 32.987 32.987 32.526 0.461 RESID 41 (K): H 7.135 7.135 7.684 -0.549 RESID 42 (Y): N 113.902 113.902 114.299 -0.397 RESID 42 (Y): HA 4.490 4.490 4.571 -0.081 RESID 42 (Y): C 178.884 178.884 174.474 4.410 RESID 42 (Y): CA 58.013 58.013 57.070 0.943 RESID 42 (Y): CB 38.510 38.510 37.689 0.821 RESID 42 (Y): H 7.756 7.756 7.865 -0.109 RESID 43 (H): N 120.909 120.909 122.653 -1.744 RESID 43 (H): HA 3.472 3.472 4.233 -0.761 RESID 43 (H): CA 56.899 56.899 55.446 1.454 RESID 43 (H): CB 31.125 31.125 31.465 -0.340 RESID 43 (H): H 7.134 7.134 7.548 -0.414 RESID 44 (P): HA 3.998 3.998 4.119 -0.121 RESID 44 (P): C 172.774 172.774 178.495 -5.721 RESID 44 (P): CA 65.605 65.605 65.995 -0.390 RESID 44 (P): CB 31.610 31.610 31.715 -0.105 RESID 45 (D): N 121.379 121.379 115.486 5.893 RESID 45 (D): HA 4.357 4.357 4.466 -0.109 RESID 45 (D): C 173.968 173.968 177.146 -3.178 RESID 45 (D): CA 56.771 56.771 55.900 0.871 RESID 45 (D): CB 40.123 40.123 40.342 -0.219 RESID 45 (D): H 10.727 10.727 8.485 2.242 RESID 46 (K): N 115.902 115.902 116.808 -0.906 RESID 46 (K): HA 4.358 4.358 4.261 0.097 RESID 46 (K): C 176.450 176.450 176.502 -0.052 RESID 46 (K): CA 54.774 54.774 56.519 -1.745 RESID 46 (K): CB 33.189 33.189 32.789 0.400 RESID 46 (K): H 7.475 7.475 8.119 -0.644 RESID 47 (N): N 117.709 117.709 119.047 -1.338 RESID 47 (N): HA 5.150 5.150 5.173 -0.023 RESID 47 (N): C 170.657 170.657 173.099 -2.442 RESID 47 (N): CA 51.540 51.540 51.308 0.232 RESID 47 (N): CB 41.556 41.556 39.033 2.523 RESID 47 (N): H 7.410 7.410 7.576 -0.166 RESID 48 (P): HA 4.366 4.366 4.633 -0.267 RESID 48 (P): C 174.739 174.739 176.260 -1.521 RESID 48 (P): CA 64.112 64.112 62.271 1.841 RESID 48 (P): CB 31.524 31.524 32.642 -1.118 RESID 49 (D): N 117.619 117.619 117.422 0.197 RESID 49 (D): HA 4.377 4.377 4.466 -0.089 RESID 49 (D): C 177.335 177.335 175.964 1.371 RESID 49 (D): CA 54.585 54.585 55.067 -0.482 RESID 49 (D): CB 40.254 40.254 41.150 -0.896 RESID 49 (D): H 8.679 8.679 8.407 0.272 RESID 50 (N): N 114.537 114.537 118.145 -3.608 RESID 50 (N): HA 5.200 5.200 4.670 0.530 RESID 50 (N): C 178.245 178.245 174.908 3.337 RESID 50 (N): CA 50.135 50.135 52.138 -2.003 RESID 50 (N): CB 39.576 39.576 38.100 1.476 RESID 50 (N): H 7.341 7.341 8.076 -0.735 RESID 51 (P): HA 4.364 4.364 4.473 -0.109 RESID 51 (P): C 173.714 173.714 177.851 -4.137 RESID 51 (P): CA 64.618 64.618 63.299 1.319 RESID 51 (P): CB 32.101 32.101 31.902 0.199 RESID 52 (E): N 118.597 118.597 121.109 -2.512 RESID 52 (E): HA 4.188 4.188 4.093 0.095 RESID 52 (E): C 173.216 173.216 177.753 -4.537 RESID 52 (E): CA 58.950 58.950 59.983 -1.032 RESID 52 (E): CB 29.199 29.199 29.366 -0.168 RESID 52 (E): H 8.048 8.048 8.760 -0.712 RESID 53 (A): N 122.149 122.149 121.092 1.057 RESID 53 (A): HA 3.974 3.974 4.144 -0.170 RESID 53 (A): C 173.485 173.485 179.096 -5.611 RESID 53 (A): CA 55.071 55.071 54.890 0.181 RESID 53 (A): CB 17.777 17.777 18.456 -0.679 RESID 53 (A): H 7.606 7.606 7.578 0.028 RESID 54 (A): N 119.475 119.475 121.292 -1.817 RESID 54 (A): HA 4.227 4.227 4.046 0.181 RESID 54 (A): C 171.125 171.125 178.939 -7.814 RESID 54 (A): CA 55.171 55.171 54.904 0.267 RESID 54 (A): CB 17.847 17.847 18.265 -0.418 RESID 54 (A): H 7.680 7.680 8.211 -0.531 RESID 55 (D): N 120.134 120.134 119.108 1.026 RESID 55 (D): HA 4.421 4.421 4.331 0.090 RESID 55 (D): C 173.088 173.088 178.611 -5.523 RESID 55 (D): CA 57.406 57.406 57.719 -0.313 RESID 55 (D): CB 40.329 40.329 40.832 -0.503 RESID 55 (D): H 7.983 7.983 8.123 -0.140 RESID 56 (K): N 120.915 120.915 119.753 1.162 RESID 56 (K): HA 3.910 3.910 3.896 0.014 RESID 56 (K): C 173.210 173.210 178.857 -5.647 RESID 56 (K): CA 58.481 58.481 58.735 -0.254 RESID 56 (K): CB 30.908 30.908 31.504 -0.596 RESID 56 (K): H 7.758 7.758 7.632 0.126 RESID 57 (F): N 120.024 120.024 120.010 0.014 RESID 57 (F): HA 4.005 4.005 4.136 -0.131 RESID 57 (F): C 174.430 174.430 177.330 -2.900 RESID 57 (F): CA 61.540 61.540 59.514 2.026 RESID 57 (F): CB 39.088 39.088 38.526 0.562 RESID 57 (F): H 8.861 8.861 8.634 0.227 RESID 58 (K): N 119.306 119.306 119.896 -0.590 RESID 58 (K): HA 3.953 3.953 3.696 0.257 RESID 58 (K): C 172.875 172.875 178.517 -5.642 RESID 58 (K): CA 59.861 59.861 60.071 -0.210 RESID 58 (K): CB 32.309 32.309 32.371 -0.062 RESID 58 (K): H 7.846 7.846 8.306 -0.460 RESID 59 (E): N 119.732 119.732 118.116 1.616 RESID 59 (E): HA 4.049 4.049 4.101 -0.052 RESID 59 (E): C 171.935 171.935 179.237 -7.302 RESID 59 (E): CA 59.473 59.473 59.142 0.331 RESID 59 (E): CB 29.827 29.827 29.275 0.552 RESID 59 (E): H 7.732 7.732 8.148 -0.416 RESID 60 (I): N 119.074 119.074 121.494 -2.420 RESID 60 (I): HA 3.688 3.688 3.709 -0.021 RESID 60 (I): C 174.424 174.424 178.205 -3.781 RESID 60 (I): CA 65.274 65.274 66.138 -0.864 RESID 60 (I): CB 38.447 38.447 37.835 0.612 RESID 60 (I): H 8.429 8.429 8.563 -0.134 RESID 61 (N): N 120.038 120.038 117.822 2.216 RESID 61 (N): HA 4.301 4.301 4.475 -0.174 RESID 61 (N): C 174.271 174.271 177.738 -3.467 RESID 61 (N): CA 56.556 56.556 56.186 0.370 RESID 61 (N): CB 38.283 38.283 38.220 0.063 RESID 61 (N): H 8.025 8.025 8.592 -0.567 RESID 62 (N): N 119.502 119.502 118.805 0.697 RESID 62 (N): HA 4.310 4.310 4.506 -0.196 RESID 62 (N): C 176.042 176.042 177.356 -1.314 RESID 62 (N): CA 56.548 56.548 55.856 0.692 RESID 62 (N): CB 38.721 38.721 38.466 0.255 RESID 62 (N): H 8.042 8.042 8.183 -0.141 RESID 63 (A): N 119.769 119.769 122.919 -3.150 RESID 63 (A): HA 3.686 3.686 3.824 -0.138 RESID 63 (A): C 173.564 173.564 179.310 -5.746 RESID 63 (A): CA 55.540 55.540 54.956 0.584 RESID 63 (A): CB 18.506 18.506 17.867 0.639 RESID 63 (A): H 7.944 7.944 8.293 -0.349 RESID 64 (H): N 115.292 115.292 118.818 -3.526 RESID 64 (H): HA 3.527 3.527 4.136 -0.609 RESID 64 (H): CA 60.384 60.384 59.330 1.054 RESID 64 (H): CB 29.935 29.935 29.710 0.225 RESID 64 (H): H 8.055 8.055 8.489 -0.434 RESID 65 (A): N 122.093 122.093 121.001 1.092 RESID 65 (A): HA 3.506 3.506 3.907 -0.401 RESID 65 (A): C 172.454 172.454 179.362 -6.908 RESID 65 (A): CA 54.991 54.991 53.877 1.115 RESID 65 (A): CB 18.138 18.138 19.136 -0.998 RESID 65 (A): H 7.944 7.944 7.910 0.034 RESID 66 (I): N 115.954 115.954 118.917 -2.963 RESID 66 (I): HA 3.458 3.458 3.661 -0.203 RESID 66 (I): C 175.394 175.394 178.481 -3.087 RESID 66 (I): CA 63.608 63.608 63.542 0.066 RESID 66 (I): CB 37.989 37.989 36.465 1.524 RESID 66 (I): H 7.358 7.358 8.085 -0.727 RESID 67 (L): N 111.268 111.268 115.990 -4.722 RESID 67 (L): HA 3.675 3.675 4.033 -0.358 RESID 67 (L): C 174.490 174.490 178.435 -3.945 RESID 67 (L): CA 56.567 56.567 56.253 0.314 RESID 67 (L): CB 42.054 42.054 39.763 2.291 RESID 67 (L): H 7.743 7.743 7.717 0.026 RESID 68 (T): N 103.399 103.399 110.245 -6.846 RESID 68 (T): HA 4.023 4.023 4.275 -0.252 RESID 68 (T): C 178.796 178.796 173.462 5.334 RESID 68 (T): CA 61.672 61.672 61.544 0.128 RESID 68 (T): CB 69.052 69.052 68.354 0.698 RESID 68 (T): H 7.104 7.104 7.288 -0.184 RESID 69 (D): N 125.057 125.057 121.755 3.302 RESID 69 (D): HA 4.701 4.701 4.710 -0.009 RESID 69 (D): C 177.204 177.204 176.106 1.098 RESID 69 (D): CA 52.759 52.759 52.792 -0.033 RESID 69 (D): CB 42.751 42.751 43.466 -0.715 RESID 69 (D): H 7.076 7.076 7.390 -0.314 RESID 70 (A): N 128.178 128.178 127.993 0.185 RESID 70 (A): HA 3.897 3.897 4.110 -0.213 RESID 70 (A): C 171.909 171.909 178.813 -6.904 RESID 70 (A): CA 55.826 55.826 54.854 0.972 RESID 70 (A): CB 18.474 18.474 18.786 -0.312 RESID 70 (A): H 8.761 8.761 8.660 0.101 RESID 71 (T): N 113.629 113.629 115.523 -1.894 RESID 71 (T): HA 3.981 3.981 4.150 -0.169 RESID 71 (T): C 175.038 175.038 176.747 -1.709 RESID 71 (T): CA 66.164 66.164 65.954 0.210 RESID 71 (T): CB 68.319 68.319 68.769 -0.450 RESID 71 (T): H 7.957 7.957 7.953 0.004 RESID 72 (K): N 122.501 122.501 120.802 1.699 RESID 72 (K): HA 3.810 3.810 4.076 -0.266 RESID 72 (K): C 173.814 173.814 178.936 -5.122 RESID 72 (K): CA 60.291 60.291 59.627 0.665 RESID 72 (K): CB 32.806 32.806 32.101 0.705 RESID 72 (K): H 8.309 8.309 9.208 -0.899 RESID 73 (R): N 120.595 120.595 118.099 2.496 RESID 73 (R): HA 3.603 3.603 4.180 -0.577 RESID 73 (R): C 174.477 174.477 177.937 -3.460 RESID 73 (R): CA 60.829 60.829 58.421 2.408 RESID 73 (R): H 9.258 9.258 7.655 1.603 RESID 74 (N): N 115.425 115.425 119.180 -3.755 RESID 74 (N): HA 4.431 4.431 4.522 -0.091 RESID 74 (N): C 174.296 174.296 178.366 -4.070 RESID 74 (N): CA 56.710 56.710 56.642 0.068 RESID 74 (N): CB 38.730 38.730 38.410 0.320 RESID 74 (N): H 7.534 7.534 7.926 -0.392 RESID 75 (I): N 119.020 119.020 119.082 -0.062 RESID 75 (I): HA 3.633 3.633 3.887 -0.254 RESID 75 (I): C 174.667 174.667 176.865 -2.198 RESID 75 (I): CA 65.505 65.505 63.773 1.732 RESID 75 (I): CB 38.225 38.225 36.470 1.755 RESID 75 (I): H 7.656 7.656 8.400 -0.744 RESID 76 (Y): N 121.913 121.913 121.426 0.487 RESID 76 (Y): HA 4.015 4.015 4.136 -0.121 RESID 76 (Y): C 173.323 173.323 176.714 -3.391 RESID 76 (Y): CA 61.547 61.547 61.320 0.227 RESID 76 (Y): CB 38.753 38.753 38.205 0.548 RESID 76 (Y): H 8.894 8.894 7.908 0.986 RESID 77 (D): N 120.151 120.151 117.174 2.977 RESID 77 (D): HA 4.337 4.337 4.359 -0.022 RESID 77 (D): C 174.321 174.321 176.864 -2.543 RESID 77 (D): CA 56.919 56.919 55.259 1.660 RESID 77 (D): CB 39.985 39.985 41.141 -1.156 RESID 77 (D): H 9.151 9.151 7.908 1.243 RESID 78 (K): N 117.659 117.659 118.452 -0.793 RESID 78 (K): HA 3.927 3.927 4.090 -0.163 RESID 78 (K): C 174.237 174.237 176.998 -2.761 RESID 78 (K): CA 58.413 58.413 57.580 0.833 RESID 78 (K): CB 33.642 33.642 33.605 0.037 RESID 78 (K): H 7.378 7.378 7.560 -0.182 RESID 79 (Y): N 115.151 115.151 115.888 -0.737 RESID 79 (Y): HA 4.621 4.621 4.585 0.036 RESID 79 (Y): C 175.424 175.424 177.669 -2.245 RESID 79 (Y): CA 56.573 56.573 59.233 -2.660 RESID 79 (Y): H 8.505 8.505 8.299 0.206 RESID 80 (G): N 110.813 110.813 107.960 2.853 RESID 80 (G): C 177.481 177.481 175.883 1.598 RESID 80 (G): CA 45.545 45.545 46.594 -1.049 RESID 80 (G): H 8.222 8.222 8.380 -0.158 RESID 81 (S): N 117.578 117.578 116.628 0.950 RESID 81 (S): C 174.532 174.532 176.572 -2.040 RESID 81 (S): CA 61.579 61.579 61.225 0.354 RESID 81 (S): H 8.883 8.883 7.920 0.963 RESID 82 (L): N 123.998 123.998 120.510 3.488 RESID 82 (L): HA 4.271 4.271 4.620 -0.349 RESID 82 (L): C 173.400 173.400 178.493 -5.093 RESID 82 (L): CA 57.932 57.932 57.349 0.583 RESID 82 (L): CB 41.387 41.387 41.519 -0.132 RESID 82 (L): H 8.920 8.920 8.129 0.791 RESID 83 (G): N 105.677 105.677 107.389 -1.712 RESID 83 (G): C 177.230 177.230 176.242 0.988 RESID 83 (G): CA 47.648 47.648 47.709 -0.061 RESID 83 (G): H 7.565 7.565 8.633 -1.068 RESID 84 (L): N 119.542 119.542 122.527 -2.985 RESID 84 (L): HA 4.059 4.059 4.191 -0.132 RESID 84 (L): C 173.036 173.036 177.964 -4.928 RESID 84 (L): CA 57.433 57.433 57.638 -0.205 RESID 84 (L): H 7.495 7.495 7.619 -0.124 RESID 85 (Y): N 121.424 121.424 117.861 3.563 RESID 85 (Y): HA 4.258 4.258 4.232 0.026 RESID 85 (Y): CA 60.970 60.970 60.841 0.129 RESID 85 (Y): CB 38.308 38.308 37.777 0.531 RESID 85 (Y): H 7.894 7.894 7.618 0.276 RESID 86 (V): N 120.088 120.088 118.965 1.123 RESID 86 (V): HA 3.276 3.276 3.345 -0.069 RESID 86 (V): C 174.300 174.300 177.230 -2.930 RESID 86 (V): CA 66.309 66.309 64.336 1.973 RESID 86 (V): CB 31.674 31.674 31.521 0.153 RESID 86 (V): H 8.402 8.402 8.462 -0.060 RESID 87 (A): N 121.800 121.800 122.394 -0.594 RESID 87 (A): HA 3.737 3.737 3.987 -0.250 RESID 87 (A): C 172.312 172.312 178.795 -6.483 RESID 87 (A): CA 54.443 54.443 55.130 -0.687 RESID 87 (A): CB 18.401 18.401 18.581 -0.180 RESID 87 (A): H 8.317 8.317 7.820 0.497 RESID 88 (E): N 118.012 118.012 116.727 1.285 RESID 88 (E): HA 3.875 3.875 4.083 -0.208 RESID 88 (E): C 174.071 174.071 178.689 -4.618 RESID 88 (E): CA 58.766 58.766 58.393 0.373 RESID 88 (E): CB 29.549 29.549 29.459 0.090 RESID 88 (E): H 7.777 7.777 7.918 -0.141 RESID 89 (Q): N 116.164 116.164 117.214 -1.050 RESID 89 (Q): HA 3.711 3.711 4.143 -0.432 RESID 89 (Q): C 174.572 174.572 177.367 -2.795 RESID 89 (Q): CA 57.045 57.045 57.424 -0.379 RESID 89 (Q): CB 28.664 28.664 29.374 -0.710 RESID 89 (Q): H 7.704 7.704 7.708 -0.004 RESID 90 (F): N 114.734 114.734 116.915 -2.181 RESID 90 (F): HA 4.710 4.710 4.529 0.181 RESID 90 (F): C 175.715 175.715 175.835 -0.120 RESID 90 (F): CA 57.405 57.405 59.049 -1.644 RESID 90 (F): CB 40.203 40.203 40.346 -0.143 RESID 90 (F): H 8.241 8.241 8.309 -0.068 RESID 91 (G): N 111.234 111.234 107.323 3.911 RESID 91 (G): C 176.788 176.788 174.256 2.532 RESID 91 (G): CA 45.170 45.170 44.834 0.336 RESID 91 (G): H 7.668 7.668 7.477 0.191 RESID 92 (E): N 123.392 123.392 124.575 -1.183 RESID 92 (E): HA 3.842 3.842 3.939 -0.097 RESID 92 (E): C 174.798 174.798 178.030 -3.232 RESID 92 (E): CA 59.258 59.258 59.626 -0.368 RESID 92 (E): CB 29.618 29.618 29.598 0.020 RESID 92 (E): H 8.793 8.793 8.727 0.066 RESID 93 (E): N 118.621 118.621 117.447 1.174 RESID 93 (E): HA 4.185 4.185 4.132 0.053 RESID 93 (E): C 175.143 175.143 176.952 -1.809 RESID 93 (E): CA 57.885 57.885 58.316 -0.431 RESID 93 (E): CB 29.067 29.067 28.912 0.155 RESID 93 (E): H 9.356 9.356 8.539 0.817 RESID 94 (N): N 116.563 116.563 118.300 -1.737 RESID 94 (N): HA 4.911 4.911 4.811 0.100 RESID 94 (N): C 176.192 176.192 177.832 -1.640 RESID 94 (N): CA 53.311 53.311 54.163 -0.852 RESID 94 (N): CB 39.744 39.744 39.292 0.452 RESID 94 (N): H 7.881 7.881 7.792 0.089 RESID 95 (V): N 119.858 119.858 119.107 0.751 RESID 95 (V): HA 3.740 3.740 3.622 0.118 RESID 95 (V): C 175.715 175.715 176.930 -1.215 RESID 95 (V): CA 65.498 65.498 66.818 -1.320 RESID 95 (V): CB 31.966 31.966 31.035 0.931 RESID 95 (V): H 7.405 7.405 8.667 -1.262 RESID 96 (N): N 116.409 116.409 117.956 -1.547 RESID 96 (N): HA 4.458 4.458 4.555 -0.097 RESID 96 (N): C 175.322 175.322 176.752 -1.430 RESID 96 (N): CA 55.718 55.718 55.892 -0.173 RESID 96 (N): CB 38.216 38.216 38.283 -0.067 RESID 96 (N): H 8.356 8.356 8.328 0.028 RESID 97 (T): N 111.266 111.266 114.584 -3.318 RESID 97 (T): HA 3.993 3.993 4.146 -0.153 RESID 97 (T): C 177.418 177.418 175.350 2.068 RESID 97 (T): CA 63.604 63.604 65.459 -1.855 RESID 97 (T): CB 69.162 69.162 68.967 0.195 RESID 97 (T): H 7.575 7.575 8.442 -0.867 RESID 98 (Y): N 119.963 119.963 120.057 -0.094 RESID 98 (Y): HA 4.322 4.322 4.378 -0.056 RESID 98 (Y): CA 59.198 59.198 60.253 -1.055 RESID 98 (Y): CB 39.244 39.244 39.513 -0.269 RESID 98 (Y): H 7.480 7.480 7.823 -0.343 RESID 99 (F): HA 4.560 4.560 4.322 0.238 RESID 99 (F): C 177.317 177.317 175.814 1.503 RESID 99 (F): CA 57.993 57.993 59.066 -1.073 RESID 99 (F): CB 40.642 40.642 39.641 1.001 N HA C CA CB H RESID 3 (D): -3.325 -0.105 0.146 -0.500 0.220 -0.228 RESID 4 (Q): -0.020 -0.470 0.448 1.073 -1.370 0.064 RESID 5 (R): -0.918 -0.337 -0.769 1.134 -0.145 -0.392 RESID 6 (Q): 3.416 0.229 -1.255 -1.119 1.079 0.121 RESID 7 (R): 1.196 0.213 -2.469 -2.484 1.305 -0.499 RESID 8 (S): 2.185 0.057 1.983 -2.080 1.231 0.363 RESID 9 (L): 7.663 -0.025 -3.447 -1.714 1.298 0.330 RESID 10 (S): -0.515 0.076 2.421 -2.119 -0.141 0.105 RESID 11 (T): -0.564 -0.325 2.570 0.308 0.059 0.399 RESID 12 (S): -4.267 -0.039 1.799 -1.015 0.741 -1.248 RESID 13 (G): 3.657 ----- 4.288 0.068 ----- 0.109 RESID 14 (E): 1.653 -0.126 -0.583 1.081 -0.016 0.277 RESID 15 (S): 0.854 ----- ----- ----- ----- -0.220 RESID 16 (L): -1.714 -0.229 -4.929 -0.717 1.725 -0.279 RESID 17 (Y): -2.938 -0.457 -5.382 0.186 0.037 -1.336 RESID 18 (H): 1.954 0.072 ----- 0.707 -0.993 -0.158 RESID 19 (V): 1.514 -0.162 -1.358 -0.489 0.059 -0.023 RESID 20 (L): -2.604 -0.034 -1.296 -1.753 0.453 -0.946 RESID 21 (G): 2.551 ----- 2.918 0.465 ----- 0.369 RESID 22 (L): 4.203 -0.055 1.080 0.400 2.528 0.498 RESID 23 (D): -0.923 -0.036 -1.081 -1.819 0.911 -0.534 RESID 24 (K): -2.566 -1.183 0.400 -0.267 0.992 -0.729 RESID 25 (N): -1.094 -0.289 1.916 0.066 -1.624 0.007 RESID 26 (A): -1.405 -0.022 -2.636 0.445 0.838 0.300 RESID 27 (T): -0.868 0.185 -0.218 1.094 1.243 0.839 RESID 28 (S): -2.102 -0.107 -0.620 -0.329 -0.420 0.263 RESID 29 (D): -1.048 0.017 -4.130 0.224 0.098 -0.079 RESID 30 (D): 1.336 -0.236 -6.147 0.961 -0.090 0.097 RESID 31 (I): 0.673 -0.153 -3.698 0.234 0.330 -0.048 RESID 32 (K): -0.700 -0.367 -6.276 2.150 0.399 -0.180 RESID 33 (K): -1.547 -0.072 -7.008 0.245 0.452 0.504 RESID 34 (S): -0.253 0.047 -0.684 -0.588 -0.092 -0.534 RESID 35 (Y): -3.954 -0.260 -0.620 0.348 0.406 0.740 RESID 36 (R): -1.202 -0.078 -5.544 1.062 0.659 -0.144 RESID 37 (K): -2.074 -0.019 -7.178 0.009 0.519 -0.968 RESID 38 (L): 2.277 -0.262 -4.815 0.806 0.193 0.619 RESID 39 (A): -0.355 0.062 -6.150 0.162 -1.260 0.726 RESID 40 (L): 0.548 0.023 -6.006 0.674 1.859 -0.589 RESID 41 (K): -3.502 0.044 -4.137 -0.415 0.461 -0.549 RESID 42 (Y): -0.397 -0.081 4.410 0.943 0.821 -0.109 RESID 43 (H): -1.744 -0.761 ----- 1.454 -0.340 -0.414 RESID 44 (P): ----- -0.121 -5.721 -0.390 -0.105 ----- RESID 45 (D): 5.893 -0.109 -3.178 0.871 -0.219 2.242 RESID 46 (K): -0.906 0.097 -0.052 -1.745 0.400 -0.644 RESID 47 (N): -1.338 -0.023 -2.442 0.232 2.523 -0.166 RESID 48 (P): ----- -0.267 -1.521 1.841 -1.118 ----- RESID 49 (D): 0.197 -0.089 1.371 -0.482 -0.896 0.272 RESID 50 (N): -3.608 0.530 3.337 -2.003 1.476 -0.735 RESID 51 (P): ----- -0.109 -4.137 1.319 0.199 ----- RESID 52 (E): -2.512 0.095 -4.537 -1.032 -0.168 -0.712 RESID 53 (A): 1.057 -0.170 -5.611 0.181 -0.679 0.028 RESID 54 (A): -1.817 0.181 -7.814 0.267 -0.418 -0.531 RESID 55 (D): 1.026 0.090 -5.523 -0.313 -0.503 -0.140 RESID 56 (K): 1.162 0.014 -5.647 -0.254 -0.596 0.126 RESID 57 (F): 0.014 -0.131 -2.900 2.026 0.562 0.227 RESID 58 (K): -0.590 0.257 -5.642 -0.210 -0.062 -0.460 RESID 59 (E): 1.616 -0.052 -7.302 0.331 0.552 -0.416 RESID 60 (I): -2.420 -0.021 -3.781 -0.864 0.612 -0.134 RESID 61 (N): 2.216 -0.174 -3.467 0.370 0.063 -0.567 RESID 62 (N): 0.697 -0.196 -1.314 0.692 0.255 -0.141 RESID 63 (A): -3.150 -0.138 -5.746 0.584 0.639 -0.349 RESID 64 (H): -3.526 -0.609 ----- 1.054 0.225 -0.434 RESID 65 (A): 1.092 -0.401 -6.908 1.115 -0.998 0.034 RESID 66 (I): -2.963 -0.203 -3.087 0.066 1.524 -0.727 RESID 67 (L): -4.722 -0.358 -3.945 0.314 2.291 0.026 RESID 68 (T): -6.846 -0.252 5.334 0.128 0.698 -0.184 RESID 69 (D): 3.302 -0.009 1.098 -0.033 -0.715 -0.314 RESID 70 (A): 0.185 -0.213 -6.904 0.972 -0.312 0.101 RESID 71 (T): -1.894 -0.169 -1.709 0.210 -0.450 0.004 RESID 72 (K): 1.699 -0.266 -5.122 0.665 0.705 -0.899 RESID 73 (R): 2.496 -0.577 -3.460 2.408 ----- 1.603 RESID 74 (N): -3.755 -0.091 -4.070 0.068 0.320 -0.392 RESID 75 (I): -0.062 -0.254 -2.198 1.732 1.755 -0.744 RESID 76 (Y): 0.487 -0.121 -3.391 0.227 0.548 0.986 RESID 77 (D): 2.977 -0.022 -2.543 1.660 -1.156 1.243 RESID 78 (K): -0.793 -0.163 -2.761 0.833 0.037 -0.182 RESID 79 (Y): -0.737 0.036 -2.245 -2.660 ----- 0.206 RESID 80 (G): 2.853 ----- 1.598 -1.049 ----- -0.158 RESID 81 (S): 0.950 ----- -2.040 0.354 ----- 0.963 RESID 82 (L): 3.488 -0.349 -5.093 0.583 -0.132 0.791 RESID 83 (G): -1.712 ----- 0.988 -0.061 ----- -1.068 RESID 84 (L): -2.985 -0.132 -4.928 -0.205 ----- -0.124 RESID 85 (Y): 3.563 0.026 ----- 0.129 0.531 0.276 RESID 86 (V): 1.123 -0.069 -2.930 1.973 0.153 -0.060 RESID 87 (A): -0.594 -0.250 -6.483 -0.687 -0.180 0.497 RESID 88 (E): 1.285 -0.208 -4.618 0.373 0.090 -0.141 RESID 89 (Q): -1.050 -0.432 -2.795 -0.379 -0.710 -0.004 RESID 90 (F): -2.181 0.181 -0.120 -1.644 -0.143 -0.068 RESID 91 (G): 3.911 ----- 2.532 0.336 ----- 0.191 RESID 92 (E): -1.183 -0.097 -3.232 -0.368 0.020 0.066 RESID 93 (E): 1.174 0.053 -1.809 -0.431 0.155 0.817 RESID 94 (N): -1.737 0.100 -1.640 -0.852 0.452 0.089 RESID 95 (V): 0.751 0.118 -1.215 -1.320 0.931 -1.262 RESID 96 (N): -1.547 -0.097 -1.430 -0.173 -0.067 0.028 RESID 97 (T): -3.318 -0.153 2.068 -1.855 0.195 -0.867 RESID 98 (Y): -0.094 -0.056 ----- -1.055 -0.269 -0.343 RESID 99 (F): ----- 0.238 1.503 -1.073 1.001 ----- DATA CS_STAT_INFO N RMS: 2.442 ppm Count: 93 Average Difference: 0.212 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 101 Average Difference: 0.095 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 3.816 ppm Count: 92 Average Difference: 2.272 +/- 3.083 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 97 Average Difference: -0.030 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 0.864 ppm Count: 88 Average Difference: -0.260 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 93 Average Difference: 0.061 +/- 0.595 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.291 4.291 4.351 -0.060 RESID 2 (A): C 175.019 175.019 177.178 -2.159 RESID 2 (A): CA 52.571 52.571 51.839 0.732 RESID 2 (A): CB 19.119 19.119 19.346 -0.227 RESID 3 (D): N 120.192 120.192 121.356 -1.164 RESID 3 (D): HA 4.485 4.485 4.616 -0.131 RESID 3 (D): C 175.549 175.549 175.642 -0.093 RESID 3 (D): CA 54.252 54.252 53.773 0.479 RESID 3 (D): CB 41.232 41.232 41.735 -0.503 RESID 3 (D): H 8.336 8.336 8.474 -0.138 RESID 4 (Q): N 121.286 121.286 121.436 -0.150 RESID 4 (Q): HA 4.202 4.202 4.679 -0.477 RESID 4 (Q): C 175.579 175.579 175.680 -0.101 RESID 4 (Q): CA 56.326 56.326 55.291 1.035 RESID 4 (Q): CB 29.117 29.117 29.829 -0.713 RESID 4 (Q): H 8.404 8.404 8.589 -0.185 RESID 5 (R): N 121.138 121.138 123.633 -2.495 RESID 5 (R): HA 4.164 4.164 4.490 -0.326 RESID 5 (R): C 175.327 175.327 176.795 -1.468 RESID 5 (R): CA 56.776 56.776 56.479 0.297 RESID 5 (R): CB 30.511 30.511 31.122 -0.611 RESID 5 (R): H 8.281 8.281 8.789 -0.508 RESID 6 (Q): N 120.348 120.348 118.978 1.370 RESID 6 (Q): HA 4.189 4.189 4.362 -0.173 RESID 6 (Q): C 175.838 175.838 175.331 0.507 RESID 6 (Q): CA 56.208 56.208 56.232 -0.024 RESID 6 (Q): CB 29.131 29.131 27.142 1.988 RESID 6 (Q): H 8.253 8.253 8.277 -0.024 RESID 7 (R): N 121.761 121.761 120.332 1.429 RESID 7 (R): HA 4.241 4.241 4.308 -0.067 RESID 7 (R): C 175.708 175.708 177.795 -2.087 RESID 7 (R): CA 56.336 56.336 58.361 -2.025 RESID 7 (R): CB 30.771 30.771 30.475 0.296 RESID 7 (R): H 8.211 8.211 7.699 0.512 RESID 8 (S): N 116.450 116.450 114.794 1.656 RESID 8 (S): HA 4.384 4.384 4.482 -0.098 RESID 8 (S): C 177.569 177.569 175.831 1.738 RESID 8 (S): CA 58.298 58.298 59.971 -1.673 RESID 8 (S): CB 63.786 63.786 62.984 0.802 RESID 8 (S): H 8.220 8.220 8.444 -0.224 RESID 9 (L): N 123.709 123.709 117.863 5.846 RESID 9 (L): HA 4.354 4.354 4.319 0.035 RESID 9 (L): C 174.915 174.915 177.897 -2.982 RESID 9 (L): CA 54.976 54.976 56.053 -1.077 RESID 9 (L): CB 42.678 42.678 41.718 0.960 RESID 9 (L): H 8.091 8.091 7.878 0.213 RESID 10 (S): N 115.478 115.478 114.267 1.211 RESID 10 (S): HA 4.561 4.561 4.475 0.086 RESID 10 (S): C 177.096 177.096 174.939 2.157 RESID 10 (S): CA 58.016 58.016 60.051 -2.035 RESID 10 (S): CB 64.062 64.062 64.031 0.031 RESID 10 (S): H 8.187 8.187 7.993 0.194 RESID 11 (T): N 114.393 114.393 115.845 -1.452 RESID 11 (T): HA 4.516 4.516 4.471 0.045 RESID 11 (T): C 177.232 177.232 174.395 2.837 RESID 11 (T): CA 61.740 61.740 61.590 0.150 RESID 11 (T): CB 69.478 69.478 68.418 1.060 RESID 11 (T): H 8.180 8.180 7.589 0.591 RESID 12 (S): N 117.125 117.125 121.015 -3.890 RESID 12 (S): HA 4.391 4.391 4.566 -0.175 RESID 12 (S): C 176.856 176.856 175.478 1.378 RESID 12 (S): CA 58.537 58.537 58.466 0.071 RESID 12 (S): CB 63.915 63.915 63.831 0.084 RESID 12 (S): H 8.171 8.171 8.364 -0.193 RESID 13 (G): N 111.544 111.544 109.360 2.184 RESID 13 (G): C 178.243 178.243 173.941 4.302 RESID 13 (G): CA 45.480 45.480 44.688 0.792 RESID 13 (G): H 8.381 8.381 8.589 -0.208 RESID 14 (E): N 119.223 119.223 120.479 -1.256 RESID 14 (E): HA 4.440 4.440 4.816 -0.376 RESID 14 (E): C 174.876 174.876 175.887 -1.011 RESID 14 (E): CA 56.424 56.424 55.821 0.603 RESID 14 (E): CB 30.978 30.978 31.483 -0.505 RESID 14 (E): H 8.149 8.149 7.605 0.544 RESID 15 (S): N 117.752 117.752 117.040 0.712 RESID 15 (S): H 8.437 8.437 9.179 -0.742 RESID 16 (L): N 121.072 121.072 120.954 0.118 RESID 16 (L): HA 3.861 3.861 4.069 -0.208 RESID 16 (L): C 174.423 174.423 178.786 -4.363 RESID 16 (L): CA 57.425 57.425 57.657 -0.233 RESID 16 (L): CB 41.676 41.676 41.140 0.536 RESID 16 (L): H 8.233 8.233 8.185 0.048 RESID 17 (Y): N 111.961 111.961 115.867 -3.906 RESID 17 (Y): HA 3.662 3.662 4.042 -0.380 RESID 17 (Y): C 173.256 173.256 177.857 -4.601 RESID 17 (Y): CA 61.866 61.866 62.535 -0.669 RESID 17 (Y): CB 37.407 37.407 37.684 -0.277 RESID 17 (Y): H 6.929 6.929 8.000 -1.071 RESID 18 (H): N 119.254 119.254 115.606 3.648 RESID 18 (H): HA 4.439 4.439 4.372 0.067 RESID 18 (H): CA 58.914 58.914 58.867 0.047 RESID 18 (H): CB 29.615 29.615 30.095 -0.480 RESID 18 (H): H 7.672 7.672 8.260 -0.588 RESID 19 (V): N 120.746 120.746 117.387 3.359 RESID 19 (V): HA 3.705 3.705 3.876 -0.171 RESID 19 (V): C 175.643 175.643 176.653 -1.010 RESID 19 (V): CA 65.533 65.533 65.622 -0.089 RESID 19 (V): CB 31.465 31.465 31.407 0.058 RESID 19 (V): H 7.883 7.883 7.543 0.340 RESID 20 (L): N 114.576 114.576 117.664 -3.088 RESID 20 (L): HA 4.361 4.361 4.403 -0.042 RESID 20 (L): C 175.746 175.746 176.862 -1.116 RESID 20 (L): CA 53.281 53.281 54.686 -1.405 RESID 20 (L): CB 42.900 42.900 42.207 0.693 RESID 20 (L): H 6.626 6.626 7.190 -0.564 RESID 21 (G): N 109.239 109.239 106.986 2.253 RESID 21 (G): C 177.637 177.637 174.556 3.081 RESID 21 (G): CA 46.283 46.283 45.857 0.426 RESID 21 (G): H 7.991 7.991 7.502 0.489 RESID 22 (L): N 119.495 119.495 116.147 3.348 RESID 22 (L): HA 4.767 4.767 5.020 -0.253 RESID 22 (L): C 177.306 177.306 175.383 1.923 RESID 22 (L): CA 52.882 52.882 52.983 -0.101 RESID 22 (L): CB 45.907 45.907 43.837 2.070 RESID 22 (L): H 7.765 7.765 7.670 0.095 RESID 23 (D): N 118.518 118.518 117.928 0.590 RESID 23 (D): HA 4.589 4.589 4.771 -0.182 RESID 23 (D): C 176.597 176.597 177.134 -0.537 RESID 23 (D): CA 52.031 52.031 52.633 -0.602 RESID 23 (D): CB 43.481 43.481 43.061 0.420 RESID 23 (D): H 7.977 7.977 8.399 -0.422 RESID 24 (K): N 115.499 115.499 119.849 -4.350 RESID 24 (K): HA 2.152 2.152 3.838 -1.686 RESID 24 (K): C 176.231 176.231 175.766 0.465 RESID 24 (K): CA 57.067 57.067 57.234 -0.167 RESID 24 (K): CB 32.362 32.362 31.933 0.429 RESID 24 (K): H 7.811 7.811 8.347 -0.536 RESID 25 (N): N 115.622 115.622 116.225 -0.603 RESID 25 (N): HA 4.525 4.525 4.762 -0.237 RESID 25 (N): C 176.698 176.698 174.756 1.942 RESID 25 (N): CA 52.873 52.873 52.688 0.185 RESID 25 (N): CB 38.074 38.074 39.165 -1.091 RESID 25 (N): H 7.817 7.817 7.868 -0.051 RESID 26 (A): N 122.970 122.970 123.244 -0.274 RESID 26 (A): HA 4.359 4.359 4.379 -0.020 RESID 26 (A): C 173.847 173.847 176.664 -2.817 RESID 26 (A): CA 52.917 52.917 52.128 0.789 RESID 26 (A): CB 20.967 20.967 20.020 0.947 RESID 26 (A): H 7.646 7.646 7.390 0.256 RESID 27 (T): N 113.252 113.252 114.254 -1.002 RESID 27 (T): HA 4.657 4.657 4.518 0.139 RESID 27 (T): C 175.986 175.986 176.047 -0.061 RESID 27 (T): CA 60.427 60.427 59.792 0.635 RESID 27 (T): CB 71.702 71.702 71.372 0.330 RESID 27 (T): H 9.089 9.089 8.201 0.888 RESID 28 (S): N 115.961 115.961 117.648 -1.687 RESID 28 (S): HA 3.930 3.930 4.094 -0.164 RESID 28 (S): C 175.440 175.440 176.143 -0.703 RESID 28 (S): CA 62.515 62.515 62.881 -0.366 RESID 28 (S): CB 62.713 62.713 63.165 -0.452 RESID 28 (S): H 9.095 9.095 8.869 0.226 RESID 29 (D): N 119.797 119.797 121.639 -1.842 RESID 29 (D): HA 4.403 4.403 4.405 -0.002 RESID 29 (D): C 173.862 173.862 178.305 -4.443 RESID 29 (D): CA 57.783 57.783 58.222 -0.439 RESID 29 (D): CB 41.051 41.051 40.462 0.589 RESID 29 (D): H 8.122 8.122 8.303 -0.181 RESID 30 (D): N 120.847 120.847 119.771 1.076 RESID 30 (D): HA 4.347 4.347 4.450 -0.103 RESID 30 (D): C 172.627 172.627 178.650 -6.023 RESID 30 (D): CA 57.689 57.689 57.423 0.266 RESID 30 (D): CB 40.982 40.982 40.994 -0.012 RESID 30 (D): H 7.851 7.851 7.587 0.264 RESID 31 (I): N 121.776 121.776 120.746 1.030 RESID 31 (I): HA 3.516 3.516 3.685 -0.169 RESID 31 (I): C 174.709 174.709 178.039 -3.330 RESID 31 (I): CA 65.486 65.486 65.430 0.056 RESID 31 (I): CB 38.241 38.241 37.992 0.249 RESID 31 (I): H 8.122 8.122 8.244 -0.122 RESID 32 (K): N 119.510 119.510 119.766 -0.256 RESID 32 (K): HA 4.077 4.077 4.177 -0.100 RESID 32 (K): C 172.959 172.959 179.210 -6.251 RESID 32 (K): CA 60.835 60.835 59.658 1.177 RESID 32 (K): CB 32.504 32.504 32.477 0.027 RESID 32 (K): H 8.172 8.172 8.206 -0.034 RESID 33 (K): N 119.042 119.042 120.347 -1.305 RESID 33 (K): HA 3.968 3.968 4.066 -0.098 RESID 33 (K): C 172.323 172.323 179.055 -6.732 RESID 33 (K): CA 60.006 60.006 59.561 0.445 RESID 33 (K): CB 32.713 32.713 32.424 0.289 RESID 33 (K): H 8.342 8.342 8.335 0.007 RESID 34 (S): N 115.060 115.060 115.939 -0.879 RESID 34 (S): HA 4.260 4.260 4.166 0.094 RESID 34 (S): C 175.503 175.503 176.406 -0.903 RESID 34 (S): CA 61.734 61.734 61.902 -0.168 RESID 34 (S): CB 63.088 63.088 63.032 0.056 RESID 34 (S): H 8.161 8.161 8.176 -0.015 RESID 35 (Y): N 119.241 119.241 122.291 -3.050 RESID 35 (Y): HA 3.874 3.874 4.056 -0.182 RESID 35 (Y): C 176.352 176.352 176.899 -0.547 RESID 35 (Y): CA 61.869 61.869 61.303 0.566 RESID 35 (Y): CB 38.790 38.790 38.294 0.496 RESID 35 (Y): H 8.499 8.499 8.066 0.433 RESID 36 (R): N 116.674 116.674 117.802 -1.128 RESID 36 (R): HA 3.453 3.453 3.606 -0.153 RESID 36 (R): C 173.135 173.135 178.481 -5.346 RESID 36 (R): CA 59.610 59.610 58.456 1.154 RESID 36 (R): CB 29.879 29.879 29.457 0.422 RESID 36 (R): H 7.967 7.967 7.811 0.156 RESID 37 (K): N 116.974 116.974 118.982 -2.008 RESID 37 (K): HA 3.970 3.970 4.008 -0.038 RESID 37 (K): C 172.489 172.489 179.562 -7.073 RESID 37 (K): CA 59.377 59.377 59.170 0.207 RESID 37 (K): CB 32.757 32.757 32.056 0.701 RESID 37 (K): H 7.275 7.275 7.811 -0.536 RESID 38 (L): N 120.978 120.978 118.453 2.525 RESID 38 (L): HA 4.023 4.023 4.348 -0.325 RESID 38 (L): C 173.557 173.557 178.568 -5.011 RESID 38 (L): CA 57.404 57.404 56.285 1.119 RESID 38 (L): CB 42.368 42.368 42.136 0.232 RESID 38 (L): H 8.268 8.268 7.677 0.591 RESID 39 (A): N 122.700 122.700 123.104 -0.404 RESID 39 (A): HA 3.885 3.885 4.099 -0.214 RESID 39 (A): C 172.721 172.721 179.398 -6.677 RESID 39 (A): CA 55.440 55.440 55.508 -0.068 RESID 39 (A): CB 16.950 16.950 18.406 -1.456 RESID 39 (A): H 9.043 9.043 8.012 1.031 RESID 40 (L): N 114.462 114.462 114.283 0.179 RESID 40 (L): HA 4.032 4.032 4.195 -0.163 RESID 40 (L): C 173.110 173.110 179.340 -6.230 RESID 40 (L): CA 57.309 57.309 56.951 0.358 RESID 40 (L): CB 42.034 42.034 40.245 1.789 RESID 40 (L): H 6.862 6.862 7.639 -0.777 RESID 41 (K): N 118.126 118.126 121.210 -3.084 RESID 41 (K): HA 3.842 3.842 3.840 0.002 RESID 41 (K): C 173.695 173.695 177.563 -3.868 RESID 41 (K): CA 58.742 58.742 59.082 -0.340 RESID 41 (K): CB 32.987 32.987 32.433 0.554 RESID 41 (K): H 7.135 7.135 7.943 -0.808 RESID 42 (Y): N 113.902 113.902 113.261 0.641 RESID 42 (Y): HA 4.490 4.490 4.702 -0.212 RESID 42 (Y): C 178.884 178.884 174.787 4.097 RESID 42 (Y): CA 58.013 58.013 56.900 1.113 RESID 42 (Y): CB 38.510 38.510 38.341 0.169 RESID 42 (Y): H 7.756 7.756 7.701 0.055 RESID 43 (H): N 120.909 120.909 122.806 -1.897 RESID 43 (H): HA 3.472 3.472 4.303 -0.831 RESID 43 (H): CA 56.899 56.899 56.472 0.427 RESID 43 (H): CB 31.125 31.125 31.408 -0.283 RESID 43 (H): H 7.134 7.134 7.580 -0.446 RESID 44 (P): HA 3.998 3.998 3.876 0.122 RESID 44 (P): C 172.774 172.774 178.232 -5.458 RESID 44 (P): CA 65.605 65.605 65.853 -0.248 RESID 44 (P): CB 31.610 31.610 31.369 0.241 RESID 45 (D): N 121.379 121.379 114.396 6.983 RESID 45 (D): HA 4.357 4.357 4.503 -0.146 RESID 45 (D): C 173.968 173.968 177.021 -3.053 RESID 45 (D): CA 56.771 56.771 54.436 2.335 RESID 45 (D): CB 40.123 40.123 40.735 -0.612 RESID 45 (D): H 10.727 10.727 8.257 2.470 RESID 46 (K): N 115.902 115.902 117.667 -1.765 RESID 46 (K): HA 4.358 4.358 4.211 0.147 RESID 46 (K): C 176.450 176.450 176.590 -0.140 RESID 46 (K): CA 54.774 54.774 56.118 -1.344 RESID 46 (K): CB 33.189 33.189 32.235 0.954 RESID 46 (K): H 7.475 7.475 8.113 -0.638 RESID 47 (N): N 117.709 117.709 120.318 -2.609 RESID 47 (N): HA 5.150 5.150 5.038 0.112 RESID 47 (N): C 170.657 170.657 173.795 -3.138 RESID 47 (N): CA 51.540 51.540 51.322 0.218 RESID 47 (N): CB 41.556 41.556 39.084 2.472 RESID 47 (N): H 7.410 7.410 7.485 -0.075 RESID 48 (P): HA 4.366 4.366 4.536 -0.170 RESID 48 (P): C 174.739 174.739 176.493 -1.754 RESID 48 (P): CA 64.112 64.112 62.416 1.696 RESID 48 (P): CB 31.524 31.524 32.541 -1.017 RESID 49 (D): N 117.619 117.619 117.222 0.397 RESID 49 (D): HA 4.377 4.377 4.494 -0.117 RESID 49 (D): C 177.335 177.335 176.167 1.168 RESID 49 (D): CA 54.585 54.585 55.221 -0.636 RESID 49 (D): CB 40.254 40.254 40.966 -0.712 RESID 49 (D): H 8.679 8.679 8.288 0.391 RESID 50 (N): N 114.537 114.537 118.031 -3.494 RESID 50 (N): HA 5.200 5.200 4.787 0.413 RESID 50 (N): C 178.245 178.245 174.283 3.962 RESID 50 (N): CA 50.135 50.135 51.771 -1.636 RESID 50 (N): CB 39.576 39.576 38.827 0.749 RESID 50 (N): H 7.341 7.341 8.232 -0.891 RESID 51 (P): HA 4.364 4.364 4.566 -0.202 RESID 51 (P): C 173.714 173.714 177.689 -3.975 RESID 51 (P): CA 64.618 64.618 63.150 1.468 RESID 51 (P): CB 32.101 32.101 31.936 0.165 RESID 52 (E): N 118.597 118.597 121.241 -2.644 RESID 52 (E): HA 4.188 4.188 4.063 0.125 RESID 52 (E): C 173.216 173.216 177.725 -4.509 RESID 52 (E): CA 58.950 58.950 60.165 -1.215 RESID 52 (E): CB 29.199 29.199 29.358 -0.159 RESID 52 (E): H 8.048 8.048 8.781 -0.733 RESID 53 (A): N 122.149 122.149 121.028 1.121 RESID 53 (A): HA 3.974 3.974 4.208 -0.234 RESID 53 (A): C 173.485 173.485 179.345 -5.860 RESID 53 (A): CA 55.071 55.071 54.981 0.090 RESID 53 (A): CB 17.777 17.777 18.196 -0.419 RESID 53 (A): H 7.606 7.606 7.890 -0.284 RESID 54 (A): N 119.475 119.475 120.939 -1.464 RESID 54 (A): HA 4.227 4.227 4.135 0.092 RESID 54 (A): C 171.125 171.125 179.279 -8.154 RESID 54 (A): CA 55.171 55.171 54.749 0.422 RESID 54 (A): CB 17.847 17.847 18.404 -0.557 RESID 54 (A): H 7.680 7.680 8.035 -0.355 RESID 55 (D): N 120.134 120.134 119.396 0.738 RESID 55 (D): HA 4.421 4.421 4.368 0.053 RESID 55 (D): C 173.088 173.088 178.598 -5.510 RESID 55 (D): CA 57.406 57.406 57.796 -0.390 RESID 55 (D): CB 40.329 40.329 40.929 -0.600 RESID 55 (D): H 7.983 7.983 8.298 -0.315 RESID 56 (K): N 120.915 120.915 119.567 1.348 RESID 56 (K): HA 3.910 3.910 3.848 0.062 RESID 56 (K): C 173.210 173.210 178.764 -5.554 RESID 56 (K): CA 58.481 58.481 58.721 -0.240 RESID 56 (K): CB 30.908 30.908 31.508 -0.600 RESID 56 (K): H 7.758 7.758 7.884 -0.126 RESID 57 (F): N 120.024 120.024 120.128 -0.104 RESID 57 (F): HA 4.005 4.005 4.078 -0.073 RESID 57 (F): C 174.430 174.430 177.176 -2.746 RESID 57 (F): CA 61.540 61.540 61.796 -0.256 RESID 57 (F): CB 39.088 39.088 39.046 0.042 RESID 57 (F): H 8.861 8.861 8.726 0.135 RESID 58 (K): N 119.306 119.306 120.172 -0.866 RESID 58 (K): HA 3.953 3.953 3.842 0.111 RESID 58 (K): C 172.875 172.875 178.589 -5.714 RESID 58 (K): CA 59.861 59.861 59.977 -0.116 RESID 58 (K): CB 32.309 32.309 32.428 -0.119 RESID 58 (K): H 7.846 7.846 8.425 -0.579 RESID 59 (E): N 119.732 119.732 117.829 1.903 RESID 59 (E): HA 4.049 4.049 4.116 -0.067 RESID 59 (E): C 171.935 171.935 178.995 -7.060 RESID 59 (E): CA 59.473 59.473 58.881 0.592 RESID 59 (E): CB 29.827 29.827 29.218 0.609 RESID 59 (E): H 7.732 7.732 8.062 -0.330 RESID 60 (I): N 119.074 119.074 121.643 -2.569 RESID 60 (I): HA 3.688 3.688 3.643 0.045 RESID 60 (I): C 174.424 174.424 177.850 -3.426 RESID 60 (I): CA 65.274 65.274 65.752 -0.478 RESID 60 (I): CB 38.447 38.447 37.703 0.744 RESID 60 (I): H 8.429 8.429 8.065 0.364 RESID 61 (N): N 120.038 120.038 116.513 3.525 RESID 61 (N): HA 4.301 4.301 4.125 0.176 RESID 61 (N): C 174.271 174.271 176.641 -2.370 RESID 61 (N): CA 56.556 56.556 55.324 1.232 RESID 61 (N): CB 38.283 38.283 38.274 0.009 RESID 61 (N): H 8.025 8.025 8.414 -0.389 RESID 62 (N): N 119.502 119.502 118.551 0.951 RESID 62 (N): HA 4.310 4.310 4.544 -0.234 RESID 62 (N): C 176.042 176.042 177.027 -0.985 RESID 62 (N): CA 56.548 56.548 56.156 0.392 RESID 62 (N): CB 38.721 38.721 38.704 0.017 RESID 62 (N): H 8.042 8.042 7.647 0.395 RESID 63 (A): N 119.769 119.769 122.469 -2.700 RESID 63 (A): HA 3.686 3.686 3.758 -0.072 RESID 63 (A): C 173.564 173.564 179.135 -5.571 RESID 63 (A): CA 55.540 55.540 54.871 0.669 RESID 63 (A): CB 18.506 18.506 18.138 0.368 RESID 63 (A): H 7.944 7.944 8.434 -0.490 RESID 64 (H): N 115.292 115.292 116.708 -1.416 RESID 64 (H): HA 3.527 3.527 4.111 -0.584 RESID 64 (H): CA 60.384 60.384 58.242 2.142 RESID 64 (H): CB 29.935 29.935 28.730 1.206 RESID 64 (H): H 8.055 8.055 7.930 0.125 RESID 65 (A): N 122.093 122.093 120.287 1.806 RESID 65 (A): HA 3.506 3.506 3.881 -0.375 RESID 65 (A): C 172.454 172.454 178.746 -6.292 RESID 65 (A): CA 54.991 54.991 53.330 1.661 RESID 65 (A): CB 18.138 18.138 18.703 -0.564 RESID 65 (A): H 7.944 7.944 6.621 1.323 RESID 66 (I): N 115.954 115.954 118.745 -2.791 RESID 66 (I): HA 3.458 3.458 3.606 -0.148 RESID 66 (I): C 175.394 175.394 178.228 -2.834 RESID 66 (I): CA 63.608 63.608 63.346 0.262 RESID 66 (I): CB 37.989 37.989 36.513 1.476 RESID 66 (I): H 7.358 7.358 7.131 0.227 RESID 67 (L): N 111.268 111.268 116.867 -5.599 RESID 67 (L): HA 3.675 3.675 4.068 -0.393 RESID 67 (L): C 174.490 174.490 178.805 -4.315 RESID 67 (L): CA 56.567 56.567 56.016 0.551 RESID 67 (L): CB 42.054 42.054 39.468 2.586 RESID 67 (L): H 7.743 7.743 7.721 0.022 RESID 68 (T): N 103.399 103.399 110.041 -6.642 RESID 68 (T): HA 4.023 4.023 4.244 -0.221 RESID 68 (T): C 178.796 178.796 173.166 5.630 RESID 68 (T): CA 61.672 61.672 62.070 -0.398 RESID 68 (T): CB 69.052 69.052 68.929 0.123 RESID 68 (T): H 7.104 7.104 7.330 -0.226 RESID 69 (D): N 125.057 125.057 122.094 2.963 RESID 69 (D): HA 4.701 4.701 4.723 -0.022 RESID 69 (D): C 177.204 177.204 175.982 1.222 RESID 69 (D): CA 52.759 52.759 52.550 0.208 RESID 69 (D): CB 42.751 42.751 42.898 -0.147 RESID 69 (D): H 7.076 7.076 7.366 -0.290 RESID 70 (A): N 128.178 128.178 129.584 -1.406 RESID 70 (A): HA 3.897 3.897 4.073 -0.176 RESID 70 (A): C 171.909 171.909 178.866 -6.957 RESID 70 (A): CA 55.826 55.826 54.937 0.889 RESID 70 (A): CB 18.474 18.474 18.680 -0.205 RESID 70 (A): H 8.761 8.761 8.869 -0.108 RESID 71 (T): N 113.629 113.629 115.016 -1.387 RESID 71 (T): HA 3.981 3.981 4.145 -0.164 RESID 71 (T): C 175.038 175.038 176.445 -1.407 RESID 71 (T): CA 66.164 66.164 66.545 -0.381 RESID 71 (T): CB 68.319 68.319 68.840 -0.521 RESID 71 (T): H 7.957 7.957 8.125 -0.168 RESID 72 (K): N 122.501 122.501 121.470 1.031 RESID 72 (K): HA 3.810 3.810 4.073 -0.263 RESID 72 (K): C 173.814 173.814 179.043 -5.229 RESID 72 (K): CA 60.291 60.291 59.668 0.623 RESID 72 (K): CB 32.806 32.806 32.268 0.538 RESID 72 (K): H 8.309 8.309 8.698 -0.389 RESID 73 (R): N 120.595 120.595 117.089 3.506 RESID 73 (R): HA 3.603 3.603 4.208 -0.605 RESID 73 (R): C 174.477 174.477 177.927 -3.450 RESID 73 (R): CA 60.829 60.829 58.578 2.252 RESID 73 (R): H 9.258 9.258 8.086 1.172 RESID 74 (N): N 115.425 115.425 120.154 -4.729 RESID 74 (N): HA 4.431 4.431 4.536 -0.105 RESID 74 (N): C 174.296 174.296 177.762 -3.466 RESID 74 (N): CA 56.710 56.710 56.553 0.157 RESID 74 (N): CB 38.730 38.730 38.513 0.217 RESID 74 (N): H 7.534 7.534 7.640 -0.106 RESID 75 (I): N 119.020 119.020 118.771 0.249 RESID 75 (I): HA 3.633 3.633 3.839 -0.206 RESID 75 (I): C 174.667 174.667 177.280 -2.613 RESID 75 (I): CA 65.505 65.505 64.145 1.359 RESID 75 (I): CB 38.225 38.225 36.320 1.905 RESID 75 (I): H 7.656 7.656 8.215 -0.559 RESID 76 (Y): N 121.913 121.913 122.441 -0.528 RESID 76 (Y): HA 4.015 4.015 4.017 -0.002 RESID 76 (Y): C 173.323 173.323 177.325 -4.002 RESID 76 (Y): CA 61.547 61.547 62.092 -0.545 RESID 76 (Y): CB 38.753 38.753 38.208 0.545 RESID 76 (Y): H 8.894 8.894 7.824 1.070 RESID 77 (D): N 120.151 120.151 117.344 2.807 RESID 77 (D): HA 4.337 4.337 4.176 0.161 RESID 77 (D): C 174.321 174.321 177.722 -3.401 RESID 77 (D): CA 56.919 56.919 55.965 0.954 RESID 77 (D): CB 39.985 39.985 41.038 -1.052 RESID 77 (D): H 9.151 9.151 7.926 1.225 RESID 78 (K): N 117.659 117.659 119.140 -1.481 RESID 78 (K): HA 3.927 3.927 3.886 0.041 RESID 78 (K): C 174.237 174.237 177.330 -3.093 RESID 78 (K): CA 58.413 58.413 58.464 -0.051 RESID 78 (K): CB 33.642 33.642 32.744 0.898 RESID 78 (K): H 7.378 7.378 8.010 -0.632 RESID 79 (Y): N 115.151 115.151 114.343 0.808 RESID 79 (Y): HA 4.621 4.621 4.596 0.025 RESID 79 (Y): C 175.424 175.424 177.651 -2.227 RESID 79 (Y): CA 56.573 56.573 59.133 -2.560 RESID 79 (Y): H 8.505 8.505 8.280 0.225 RESID 80 (G): N 110.813 110.813 107.641 3.172 RESID 80 (G): C 177.481 177.481 176.334 1.147 RESID 80 (G): CA 45.545 45.545 46.785 -1.240 RESID 80 (G): H 8.222 8.222 8.585 -0.363 RESID 81 (S): N 117.578 117.578 118.057 -0.479 RESID 81 (S): C 174.532 174.532 176.469 -1.937 RESID 81 (S): CA 61.579 61.579 61.188 0.391 RESID 81 (S): H 8.883 8.883 8.065 0.818 RESID 82 (L): N 123.998 123.998 121.347 2.651 RESID 82 (L): HA 4.271 4.271 4.448 -0.177 RESID 82 (L): C 173.400 173.400 178.550 -5.150 RESID 82 (L): CA 57.932 57.932 57.487 0.445 RESID 82 (L): CB 41.387 41.387 41.658 -0.271 RESID 82 (L): H 8.920 8.920 8.081 0.839 RESID 83 (G): N 105.677 105.677 107.201 -1.524 RESID 83 (G): C 177.230 177.230 176.146 1.084 RESID 83 (G): CA 47.648 47.648 47.636 0.012 RESID 83 (G): H 7.565 7.565 8.706 -1.141 RESID 84 (L): N 119.542 119.542 122.024 -2.482 RESID 84 (L): HA 4.059 4.059 4.295 -0.236 RESID 84 (L): C 173.036 173.036 177.999 -4.963 RESID 84 (L): CA 57.433 57.433 56.746 0.687 RESID 84 (L): H 7.495 7.495 7.688 -0.193 RESID 85 (Y): N 121.424 121.424 119.769 1.655 RESID 85 (Y): HA 4.258 4.258 4.451 -0.193 RESID 85 (Y): CA 60.970 60.970 60.370 0.600 RESID 85 (Y): CB 38.308 38.308 38.475 -0.168 RESID 85 (Y): H 7.894 7.894 7.800 0.094 RESID 86 (V): N 120.088 120.088 120.283 -0.195 RESID 86 (V): HA 3.276 3.276 3.179 0.097 RESID 86 (V): C 174.300 174.300 177.067 -2.767 RESID 86 (V): CA 66.309 66.309 64.431 1.877 RESID 86 (V): CB 31.674 31.674 31.522 0.152 RESID 86 (V): H 8.402 8.402 8.367 0.035 RESID 87 (A): N 121.800 121.800 121.881 -0.081 RESID 87 (A): HA 3.737 3.737 4.105 -0.368 RESID 87 (A): C 172.312 172.312 178.985 -6.673 RESID 87 (A): CA 54.443 54.443 55.291 -0.848 RESID 87 (A): CB 18.401 18.401 18.100 0.301 RESID 87 (A): H 8.317 8.317 7.762 0.555 RESID 88 (E): N 118.012 118.012 117.130 0.882 RESID 88 (E): HA 3.875 3.875 4.024 -0.149 RESID 88 (E): C 174.071 174.071 178.765 -4.694 RESID 88 (E): CA 58.766 58.766 58.782 -0.016 RESID 88 (E): CB 29.549 29.549 29.470 0.079 RESID 88 (E): H 7.777 7.777 7.713 0.064 RESID 89 (Q): N 116.164 116.164 116.569 -0.405 RESID 89 (Q): HA 3.711 3.711 4.093 -0.382 RESID 89 (Q): C 174.572 174.572 177.526 -2.954 RESID 89 (Q): CA 57.045 57.045 57.831 -0.786 RESID 89 (Q): CB 28.664 28.664 29.355 -0.691 RESID 89 (Q): H 7.704 7.704 7.555 0.149 RESID 90 (F): N 114.734 114.734 116.512 -1.778 RESID 90 (F): HA 4.710 4.710 4.534 0.176 RESID 90 (F): C 175.715 175.715 175.625 0.090 RESID 90 (F): CA 57.405 57.405 59.196 -1.791 RESID 90 (F): CB 40.203 40.203 40.406 -0.203 RESID 90 (F): H 8.241 8.241 8.466 -0.225 RESID 91 (G): N 111.234 111.234 107.089 4.145 RESID 91 (G): C 176.788 176.788 174.380 2.408 RESID 91 (G): CA 45.170 45.170 44.723 0.447 RESID 91 (G): H 7.668 7.668 7.461 0.207 RESID 92 (E): N 123.392 123.392 123.562 -0.170 RESID 92 (E): HA 3.842 3.842 3.941 -0.099 RESID 92 (E): C 174.798 174.798 177.773 -2.975 RESID 92 (E): CA 59.258 59.258 59.711 -0.453 RESID 92 (E): CB 29.618 29.618 29.686 -0.068 RESID 92 (E): H 8.793 8.793 8.832 -0.039 RESID 93 (E): N 118.621 118.621 116.671 1.950 RESID 93 (E): HA 4.185 4.185 4.177 0.008 RESID 93 (E): C 175.143 175.143 177.042 -1.899 RESID 93 (E): CA 57.885 57.885 57.722 0.163 RESID 93 (E): CB 29.067 29.067 28.810 0.257 RESID 93 (E): H 9.356 9.356 8.668 0.688 RESID 94 (N): N 116.563 116.563 117.872 -1.309 RESID 94 (N): HA 4.911 4.911 4.856 0.055 RESID 94 (N): C 176.192 176.192 177.502 -1.310 RESID 94 (N): CA 53.311 53.311 54.674 -1.363 RESID 94 (N): CB 39.744 39.744 39.710 0.034 RESID 94 (N): H 7.881 7.881 7.747 0.134 RESID 95 (V): N 119.858 119.858 119.424 0.434 RESID 95 (V): HA 3.740 3.740 3.640 0.100 RESID 95 (V): C 175.715 175.715 176.817 -1.102 RESID 95 (V): CA 65.498 65.498 66.746 -1.248 RESID 95 (V): CB 31.966 31.966 31.097 0.869 RESID 95 (V): H 7.405 7.405 8.555 -1.150 RESID 96 (N): N 116.409 116.409 116.672 -0.263 RESID 96 (N): HA 4.458 4.458 4.547 -0.089 RESID 96 (N): C 175.322 175.322 176.615 -1.293 RESID 96 (N): CA 55.718 55.718 55.836 -0.118 RESID 96 (N): CB 38.216 38.216 38.120 0.096 RESID 96 (N): H 8.356 8.356 8.105 0.251 RESID 97 (T): N 111.266 111.266 114.421 -3.155 RESID 97 (T): HA 3.993 3.993 4.145 -0.152 RESID 97 (T): C 177.418 177.418 175.245 2.173 RESID 97 (T): CA 63.604 63.604 65.314 -1.710 RESID 97 (T): CB 69.162 69.162 68.960 0.202 RESID 97 (T): H 7.575 7.575 8.421 -0.846 RESID 98 (Y): N 119.963 119.963 120.071 -0.108 RESID 98 (Y): HA 4.322 4.322 4.296 0.026 RESID 98 (Y): CA 59.198 59.198 60.329 -1.131 RESID 98 (Y): CB 39.244 39.244 39.409 -0.165 RESID 98 (Y): H 7.480 7.480 7.856 -0.376 RESID 99 (F): HA 4.560 4.560 4.349 0.211 RESID 99 (F): C 177.317 177.317 175.212 2.105 RESID 99 (F): CA 57.993 57.993 58.552 -0.559 RESID 99 (F): CB 40.642 40.642 39.980 0.662 N HA C CA CB H RESID 3 (D): -1.164 -0.131 -0.093 0.479 -0.503 -0.138 RESID 4 (Q): -0.150 -0.477 -0.101 1.035 -0.713 -0.185 RESID 5 (R): -2.495 -0.326 -1.468 0.297 -0.611 -0.508 RESID 6 (Q): 1.370 -0.173 0.507 -0.024 1.988 -0.024 RESID 7 (R): 1.429 -0.067 -2.087 -2.025 0.296 0.512 RESID 8 (S): 1.656 -0.098 1.738 -1.673 0.802 -0.224 RESID 9 (L): 5.846 0.035 -2.982 -1.077 0.960 0.213 RESID 10 (S): 1.211 0.086 2.157 -2.035 0.031 0.194 RESID 11 (T): -1.452 0.045 2.837 0.150 1.060 0.591 RESID 12 (S): -3.890 -0.175 1.378 0.071 0.084 -0.193 RESID 13 (G): 2.184 ----- 4.302 0.792 ----- -0.208 RESID 14 (E): -1.256 -0.376 -1.011 0.603 -0.505 0.544 RESID 15 (S): 0.712 ----- ----- ----- ----- -0.742 RESID 16 (L): 0.118 -0.208 -4.363 -0.233 0.536 0.048 RESID 17 (Y): -3.906 -0.380 -4.601 -0.669 -0.277 -1.071 RESID 18 (H): 3.648 0.067 ----- 0.047 -0.480 -0.588 RESID 19 (V): 3.359 -0.171 -1.010 -0.089 0.058 0.340 RESID 20 (L): -3.088 -0.042 -1.116 -1.405 0.693 -0.564 RESID 21 (G): 2.253 ----- 3.081 0.426 ----- 0.489 RESID 22 (L): 3.348 -0.253 1.923 -0.101 2.070 0.095 RESID 23 (D): 0.590 -0.182 -0.537 -0.602 0.420 -0.422 RESID 24 (K): -4.350 -1.686 0.465 -0.167 0.429 -0.536 RESID 25 (N): -0.603 -0.237 1.942 0.185 -1.091 -0.051 RESID 26 (A): -0.274 -0.020 -2.817 0.789 0.947 0.256 RESID 27 (T): -1.002 0.139 -0.061 0.635 0.330 0.888 RESID 28 (S): -1.687 -0.164 -0.703 -0.366 -0.452 0.226 RESID 29 (D): -1.842 -0.002 -4.443 -0.439 0.589 -0.181 RESID 30 (D): 1.076 -0.103 -6.023 0.266 -0.012 0.264 RESID 31 (I): 1.030 -0.169 -3.330 0.056 0.249 -0.122 RESID 32 (K): -0.256 -0.100 -6.251 1.177 0.027 -0.034 RESID 33 (K): -1.305 -0.098 -6.732 0.445 0.289 0.007 RESID 34 (S): -0.879 0.094 -0.903 -0.168 0.056 -0.015 RESID 35 (Y): -3.050 -0.182 -0.547 0.566 0.496 0.433 RESID 36 (R): -1.128 -0.153 -5.346 1.154 0.422 0.156 RESID 37 (K): -2.008 -0.038 -7.073 0.207 0.701 -0.536 RESID 38 (L): 2.525 -0.325 -5.011 1.119 0.232 0.591 RESID 39 (A): -0.404 -0.214 -6.677 -0.068 -1.456 1.031 RESID 40 (L): 0.179 -0.163 -6.230 0.358 1.789 -0.777 RESID 41 (K): -3.084 0.002 -3.868 -0.340 0.554 -0.808 RESID 42 (Y): 0.641 -0.212 4.097 1.113 0.169 0.055 RESID 43 (H): -1.897 -0.831 ----- 0.427 -0.283 -0.446 RESID 44 (P): ----- 0.122 -5.458 -0.248 0.241 ----- RESID 45 (D): 6.983 -0.146 -3.053 2.335 -0.612 2.470 RESID 46 (K): -1.765 0.147 -0.140 -1.344 0.954 -0.638 RESID 47 (N): -2.609 0.112 -3.138 0.218 2.472 -0.075 RESID 48 (P): ----- -0.170 -1.754 1.696 -1.017 ----- RESID 49 (D): 0.397 -0.117 1.168 -0.636 -0.712 0.391 RESID 50 (N): -3.494 0.413 3.962 -1.636 0.749 -0.891 RESID 51 (P): ----- -0.202 -3.975 1.468 0.165 ----- RESID 52 (E): -2.644 0.125 -4.509 -1.215 -0.159 -0.733 RESID 53 (A): 1.121 -0.234 -5.860 0.090 -0.419 -0.284 RESID 54 (A): -1.464 0.092 -8.154 0.422 -0.557 -0.355 RESID 55 (D): 0.738 0.053 -5.510 -0.390 -0.600 -0.315 RESID 56 (K): 1.348 0.062 -5.554 -0.240 -0.600 -0.126 RESID 57 (F): -0.104 -0.073 -2.746 -0.256 0.042 0.135 RESID 58 (K): -0.866 0.111 -5.714 -0.116 -0.119 -0.579 RESID 59 (E): 1.903 -0.067 -7.060 0.592 0.609 -0.330 RESID 60 (I): -2.569 0.045 -3.426 -0.478 0.744 0.364 RESID 61 (N): 3.525 0.176 -2.370 1.232 0.009 -0.389 RESID 62 (N): 0.951 -0.234 -0.985 0.392 0.017 0.395 RESID 63 (A): -2.700 -0.072 -5.571 0.669 0.368 -0.490 RESID 64 (H): -1.416 -0.584 ----- 2.142 1.206 0.125 RESID 65 (A): 1.806 -0.375 -6.292 1.661 -0.564 1.323 RESID 66 (I): -2.791 -0.148 -2.834 0.262 1.476 0.227 RESID 67 (L): -5.599 -0.393 -4.315 0.551 2.586 0.022 RESID 68 (T): -6.642 -0.221 5.630 -0.398 0.123 -0.226 RESID 69 (D): 2.963 -0.022 1.222 0.208 -0.147 -0.290 RESID 70 (A): -1.406 -0.176 -6.957 0.889 -0.205 -0.108 RESID 71 (T): -1.387 -0.164 -1.407 -0.381 -0.521 -0.168 RESID 72 (K): 1.031 -0.263 -5.229 0.623 0.538 -0.389 RESID 73 (R): 3.506 -0.605 -3.450 2.252 ----- 1.172 RESID 74 (N): -4.729 -0.105 -3.466 0.157 0.217 -0.106 RESID 75 (I): 0.249 -0.206 -2.613 1.359 1.905 -0.559 RESID 76 (Y): -0.528 -0.002 -4.002 -0.545 0.545 1.070 RESID 77 (D): 2.807 0.161 -3.401 0.954 -1.052 1.225 RESID 78 (K): -1.481 0.041 -3.093 -0.051 0.898 -0.632 RESID 79 (Y): 0.808 0.025 -2.227 -2.560 ----- 0.225 RESID 80 (G): 3.172 ----- 1.147 -1.240 ----- -0.363 RESID 81 (S): -0.479 ----- -1.937 0.391 ----- 0.818 RESID 82 (L): 2.651 -0.177 -5.150 0.445 -0.271 0.839 RESID 83 (G): -1.524 ----- 1.084 0.012 ----- -1.141 RESID 84 (L): -2.482 -0.236 -4.963 0.687 ----- -0.193 RESID 85 (Y): 1.655 -0.193 ----- 0.600 -0.168 0.094 RESID 86 (V): -0.195 0.097 -2.767 1.877 0.152 0.035 RESID 87 (A): -0.081 -0.368 -6.673 -0.848 0.301 0.555 RESID 88 (E): 0.882 -0.149 -4.694 -0.016 0.079 0.064 RESID 89 (Q): -0.405 -0.382 -2.954 -0.786 -0.691 0.149 RESID 90 (F): -1.778 0.176 0.090 -1.791 -0.203 -0.225 RESID 91 (G): 4.145 ----- 2.408 0.447 ----- 0.207 RESID 92 (E): -0.170 -0.099 -2.975 -0.453 -0.068 -0.039 RESID 93 (E): 1.950 0.008 -1.899 0.163 0.257 0.688 RESID 94 (N): -1.309 0.055 -1.310 -1.363 0.034 0.134 RESID 95 (V): 0.434 0.100 -1.102 -1.248 0.869 -1.150 RESID 96 (N): -0.263 -0.089 -1.293 -0.118 0.096 0.251 RESID 97 (T): -3.155 -0.152 2.173 -1.710 0.202 -0.846 RESID 98 (Y): -0.108 0.026 ----- -1.131 -0.165 -0.376 RESID 99 (F): ----- 0.211 2.105 -0.559 0.662 ----- DATA CS_STAT_INFO N RMS: 2.399 ppm Count: 93 Average Difference: 0.206 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 101 Average Difference: 0.104 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 3.797 ppm Count: 92 Average Difference: 2.219 +/- 3.098 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 97 Average Difference: -0.048 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.788 ppm Count: 88 Average Difference: -0.220 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 93 Average Difference: 0.005 +/- 0.585 ppm