For BMRB entry 18218: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 117.686 -1.452 RESID 2 (S): HA 4.828 4.828 5.121 -0.293 RESID 2 (S): C 171.696 171.696 173.118 -1.422 RESID 2 (S): CA 55.273 55.273 58.465 -3.192 RESID 2 (S): CB 60.624 60.624 64.461 -3.837 RESID 2 (S): H 7.958 7.958 8.641 -0.683 RESID 3 (A): N 125.895 125.895 124.008 1.887 RESID 3 (A): C 174.633 174.633 177.056 -2.423 RESID 3 (A): CA 49.719 49.719 51.796 -2.077 RESID 3 (A): CB 15.512 15.512 19.264 -3.752 RESID 3 (A): H 8.273 8.273 8.124 0.149 RESID 4 (N): N 118.166 118.166 118.182 -0.016 RESID 4 (N): HA 4.600 4.600 4.424 0.176 RESID 4 (N): C 172.089 172.089 174.792 -2.703 RESID 4 (N): CA 50.269 50.269 54.752 -4.483 RESID 4 (N): CB 35.571 35.571 38.287 -2.716 RESID 4 (N): H 8.307 8.307 8.781 -0.474 RESID 5 (R): N 121.553 121.553 118.944 2.609 RESID 5 (R): HA 4.169 4.169 3.878 0.291 RESID 5 (R): C 173.013 173.013 174.898 -1.885 RESID 5 (R): CA 52.814 52.814 57.155 -4.341 RESID 5 (R): CB 27.218 27.218 30.472 -3.254 RESID 5 (R): H 8.058 8.058 8.458 -0.400 RESID 6 (R): N 122.689 122.689 118.108 4.581 RESID 6 (R): HA 3.941 3.941 4.172 -0.231 RESID 6 (R): C 173.392 173.392 175.430 -2.038 RESID 6 (R): CA 52.265 52.265 57.210 -4.945 RESID 6 (R): CB 26.206 26.206 30.302 -4.096 RESID 6 (R): H 8.122 8.122 8.491 -0.369 RESID 7 (W): N 120.901 120.901 121.823 -0.922 RESID 7 (W): HA 4.418 4.418 4.844 -0.426 RESID 7 (W): C 172.557 172.557 173.874 -1.317 RESID 7 (W): CA 54.521 54.521 56.206 -1.685 RESID 7 (W): CB 26.079 26.079 30.407 -4.328 RESID 7 (W): H 7.585 7.585 8.234 -0.649 RESID 8 (W): N 118.192 118.192 122.671 -4.479 RESID 8 (W): HA 4.451 4.451 4.803 -0.352 RESID 8 (W): C 171.456 171.456 174.867 -3.411 RESID 8 (W): CA 53.942 53.942 56.435 -2.493 RESID 8 (W): CB 25.510 25.510 32.383 -6.873 RESID 8 (W): H 6.811 6.811 8.298 -1.487 RESID 9 (V): N 122.005 122.005 125.354 -3.349 RESID 9 (V): HA 4.152 4.152 4.391 -0.239 RESID 9 (V): C 170.671 170.671 173.864 -3.193 RESID 9 (V): CA 56.083 56.083 60.315 -4.232 RESID 9 (V): CB 29.180 29.180 33.008 -3.828 RESID 9 (V): H 6.949 6.949 8.553 -1.604 RESID 11 (P): CA 60.332 60.332 63.627 -3.295 RESID 11 (P): CB 29.383 29.383 32.006 -2.623 RESID 12 (D): N 119.443 119.443 120.184 -0.741 RESID 12 (D): HA 4.524 4.524 4.446 0.078 RESID 12 (D): C 174.215 174.215 176.052 -1.837 RESID 12 (D): CA 51.426 51.426 55.252 -3.826 RESID 12 (D): CB 37.279 37.279 41.391 -4.112 RESID 12 (D): H 8.241 8.241 8.216 0.025 RESID 13 (D): N 119.369 119.369 120.896 -1.527 RESID 13 (D): HA 4.580 4.580 4.434 0.146 RESID 13 (D): C 175.379 175.379 176.241 -0.862 RESID 13 (D): CA 51.107 51.107 55.300 -4.193 RESID 13 (D): CB 37.342 37.342 40.211 -2.869 RESID 13 (D): H 7.980 7.980 8.662 -0.682 RESID 14 (E): N 121.036 121.036 122.897 -1.861 RESID 14 (E): HA 4.160 4.160 3.922 0.238 RESID 14 (E): C 173.633 173.633 174.944 -1.311 RESID 14 (E): CA 54.116 54.116 57.424 -3.308 RESID 14 (E): CB 26.206 26.206 28.640 -2.434 RESID 14 (E): H 8.197 8.197 8.201 -0.004 RESID 15 (D): N 120.130 120.130 113.996 6.134 RESID 15 (D): HA 4.642 4.642 4.302 0.340 RESID 15 (D): C 173.595 173.595 175.237 -1.642 RESID 15 (D): CA 51.455 51.455 55.987 -4.532 RESID 15 (D): CB 37.469 37.469 40.488 -3.019 RESID 15 (D): H 8.308 8.308 7.914 0.394 RESID 16 (C): N 118.700 118.700 117.977 0.723 RESID 16 (C): HA 4.451 4.451 4.585 -0.134 RESID 16 (C): CA 55.736 55.736 58.990 -3.254 RESID 16 (C): CB 24.687 24.687 28.826 -4.139 RESID 16 (C): H 7.968 7.968 8.540 -0.572 RESID 17 (V): N 123.275 123.275 119.659 3.616 RESID 17 (V): HA 3.728 3.728 4.133 -0.405 RESID 17 (V): C 174.430 174.430 176.430 -2.000 RESID 17 (V): CA 62.504 62.504 64.900 -2.396 RESID 17 (V): CB 28.231 28.231 31.730 -3.499 RESID 17 (V): H 8.550 8.550 8.102 0.448 RESID 18 (S): N 116.499 116.499 112.646 3.853 RESID 18 (S): HA 3.822 3.822 4.111 -0.289 RESID 18 (S): CA 58.484 58.484 59.527 -1.043 RESID 18 (S): CB 59.109 59.109 63.290 -4.181 RESID 18 (S): H 8.447 8.447 8.035 0.412 RESID 19 (E): N 121.940 121.940 122.078 -0.138 RESID 19 (E): HA 4.010 4.010 3.976 0.034 RESID 19 (E): C 175.544 175.544 178.455 -2.911 RESID 19 (E): CA 55.620 55.620 59.941 -4.321 RESID 19 (E): CB 25.447 25.447 29.578 -4.131 RESID 19 (E): H 7.686 7.686 8.837 -1.151 RESID 20 (K): N 119.855 119.855 120.003 -0.148 RESID 20 (K): HA 3.920 3.920 3.992 -0.072 RESID 20 (K): C 173.696 173.696 179.097 -5.401 RESID 20 (K): CA 56.054 56.054 59.405 -3.351 RESID 20 (K): CB 28.927 28.927 32.006 -3.079 RESID 20 (K): H 7.898 7.898 7.825 0.073 RESID 21 (L): N 119.542 119.542 119.872 -0.330 RESID 21 (L): HA 4.041 4.041 4.133 -0.092 RESID 21 (L): CA 54.347 54.347 56.981 -2.634 RESID 21 (L): CB 38.418 38.418 40.989 -2.571 RESID 21 (L): H 8.056 8.056 8.003 0.053 RESID 22 (L): N 120.384 120.384 120.905 -0.521 RESID 22 (L): HA 4.050 4.050 3.953 0.097 RESID 22 (L): CA 54.347 54.347 57.988 -3.641 RESID 22 (L): CB 37.912 37.912 41.958 -4.046 RESID 22 (L): H 8.097 8.097 8.383 -0.286 RESID 23 (R): N 119.486 119.486 115.542 3.944 RESID 23 (R): HA 3.995 3.995 4.097 -0.102 RESID 23 (R): C 175.443 175.443 177.374 -1.931 RESID 23 (R): CA 55.822 55.822 57.845 -2.023 RESID 23 (R): CB 26.332 26.332 30.081 -3.749 RESID 23 (R): H 8.032 8.032 8.055 -0.023 RESID 24 (K): N 119.009 119.009 118.196 0.813 RESID 24 (K): HA 4.140 4.140 4.063 0.077 RESID 24 (K): C 175.633 175.633 177.139 -1.506 RESID 24 (K): CA 54.723 54.723 58.714 -3.991 RESID 24 (K): CB 28.610 28.610 32.681 -4.071 RESID 24 (K): H 7.860 7.860 8.123 -0.263 RESID 25 (T): N 112.776 112.776 111.644 1.132 RESID 25 (T): HA 4.005 4.005 4.168 -0.163 RESID 25 (T): C 172.646 172.646 175.322 -2.676 RESID 25 (T): CA 61.810 61.810 62.694 -0.884 RESID 25 (T): CB 65.753 65.753 69.305 -3.552 RESID 25 (T): H 7.867 7.867 7.891 -0.024 RESID 26 (R): N 119.996 119.996 120.086 -0.090 RESID 26 (R): HA 4.147 4.147 4.312 -0.165 RESID 26 (R): C 174.278 174.278 175.108 -0.830 RESID 26 (R): CA 54.347 54.347 57.486 -3.139 RESID 26 (R): CB 27.028 27.028 30.753 -3.725 RESID 26 (R): H 7.765 7.765 8.643 -0.878 RESID 27 (E): N 118.067 118.067 118.230 -0.163 RESID 27 (E): HA 4.287 4.287 4.303 -0.016 RESID 27 (E): C 173.582 173.582 176.050 -2.468 RESID 27 (E): CA 53.364 53.364 56.156 -2.792 RESID 27 (E): CB 26.206 26.206 29.415 -3.209 RESID 27 (E): H 7.764 7.764 8.481 -0.717 RESID 28 (S): N 115.900 115.900 118.997 -3.097 RESID 28 (S): HA 4.740 4.740 4.439 0.301 RESID 28 (S): C 170.481 170.481 173.671 -3.190 RESID 28 (S): CA 53.132 53.132 58.084 -4.952 RESID 28 (S): CB 60.624 60.624 63.516 -2.892 RESID 28 (S): H 7.630 7.630 8.137 -0.507 RESID 29 (P): HA 4.536 4.536 4.605 -0.069 RESID 29 (P): CA 60.291 60.291 62.663 -2.372 RESID 29 (P): CB 29.447 29.447 32.464 -3.017 RESID 30 (L): N 120.365 120.365 119.588 0.777 RESID 30 (L): HA 4.209 4.209 4.400 -0.191 RESID 30 (L): CA 52.756 52.756 56.256 -3.500 RESID 30 (L): CB 38.924 38.924 42.301 -3.377 RESID 30 (L): H 8.034 8.034 8.247 -0.213 RESID 31 (V): N 117.988 117.988 120.861 -2.873 RESID 31 (V): HA 4.233 4.233 3.807 0.426 RESID 31 (V): C 171.899 171.899 175.583 -3.684 RESID 31 (V): CA 57.587 57.587 68.361 -10.774 RESID 31 (V): CB 28.710 28.710 29.628 -0.918 RESID 31 (V): H 7.499 7.499 8.316 -0.817 RESID 32 (P): HA 4.537 4.537 4.329 0.208 RESID 32 (P): CA 60.096 60.096 65.742 -5.646 RESID 32 (P): CB 27.750 27.750 31.229 -3.479 RESID 33 (I): N 121.507 121.507 119.161 2.346 RESID 33 (I): HA 3.919 3.919 3.584 0.335 RESID 33 (I): C 173.025 173.025 178.293 -5.268 RESID 33 (I): CA 59.872 59.872 64.969 -5.097 RESID 33 (I): CB 34.495 34.495 37.587 -3.092 RESID 33 (I): H 7.982 7.982 7.924 0.058 RESID 34 (G): N 111.381 111.381 107.053 4.328 RESID 34 (G): C 172.987 172.987 175.753 -2.766 RESID 34 (G): CA 43.008 43.008 46.922 -3.914 RESID 34 (G): H 8.540 8.540 8.515 0.025 RESID 35 (L): N 122.626 122.626 123.889 -1.263 RESID 35 (L): HA 4.249 4.249 3.916 0.333 RESID 35 (L): C 175.637 175.637 178.797 -3.160 RESID 35 (L): CA 54.232 54.232 58.187 -3.954 RESID 35 (L): CB 38.608 38.608 41.731 -3.123 RESID 35 (L): H 7.964 7.964 7.807 0.157 RESID 36 (G): N 106.708 106.708 105.822 0.886 RESID 36 (G): C 172.647 172.647 176.156 -3.509 RESID 36 (G): CA 44.426 44.426 47.466 -3.040 RESID 36 (G): H 8.521 8.521 8.569 -0.048 RESID 37 (G): N 108.586 108.586 107.714 0.872 RESID 37 (G): C 173.291 173.291 176.054 -2.763 RESID 37 (G): CA 44.136 44.136 46.707 -2.571 RESID 37 (G): H 8.270 8.270 8.429 -0.159 RESID 38 (C): N 119.678 119.678 121.529 -1.851 RESID 38 (C): HA 4.244 4.244 4.313 -0.069 RESID 38 (C): C 174.215 174.215 176.354 -2.139 RESID 38 (C): CA 59.236 59.236 63.416 -4.180 RESID 38 (C): CB 23.359 23.359 27.581 -4.222 RESID 38 (C): H 7.836 7.836 7.954 -0.118 RESID 39 (L): N 120.798 120.798 122.432 -1.634 RESID 39 (L): HA 4.113 4.113 4.091 0.022 RESID 39 (L): C 175.506 175.506 178.779 -3.273 RESID 39 (L): CA 54.868 54.868 58.412 -3.544 RESID 39 (L): CB 37.849 37.849 41.994 -4.145 RESID 39 (L): H 7.999 7.999 8.157 -0.158 RESID 40 (V): N 118.510 118.510 119.217 -0.707 RESID 40 (V): HA 3.596 3.596 3.672 -0.076 RESID 40 (V): C 174.544 174.544 177.954 -3.410 RESID 40 (V): CA 63.719 63.719 66.733 -3.014 RESID 40 (V): CB 27.914 27.914 30.978 -3.064 RESID 40 (V): H 7.803 7.803 8.173 -0.370 RESID 41 (V): N 119.131 119.131 120.622 -1.491 RESID 41 (V): HA 3.692 3.692 3.581 0.111 RESID 41 (V): C 175.924 175.924 177.974 -2.050 RESID 41 (V): CA 63.459 63.459 67.187 -3.728 RESID 41 (V): CB 28.041 28.041 31.395 -3.354 RESID 41 (V): H 7.624 7.624 8.314 -0.690 RESID 42 (A): N 122.172 122.172 120.993 1.179 RESID 42 (A): HA 4.105 4.105 3.811 0.294 RESID 42 (A): C 176.582 176.582 179.194 -2.612 RESID 42 (A): CA 52.265 52.265 55.336 -3.071 RESID 42 (A): CB 14.880 14.880 17.767 -2.887 RESID 42 (A): H 8.008 8.008 8.141 -0.133 RESID 43 (A): N 119.990 119.990 122.048 -2.058 RESID 43 (A): HA 3.991 3.991 4.053 -0.062 RESID 43 (A): C 176.455 176.455 179.426 -2.971 RESID 43 (A): CA 52.293 52.293 55.047 -2.754 RESID 43 (A): CB 14.880 14.880 18.079 -3.199 RESID 43 (A): H 8.400 8.400 7.770 0.630 RESID 44 (Y): N 118.221 118.221 120.246 -2.025 RESID 44 (Y): HA 4.219 4.219 4.116 0.103 RESID 44 (Y): C 175.177 175.177 177.870 -2.693 RESID 44 (Y): CA 58.281 58.281 59.819 -1.538 RESID 44 (Y): CB 34.622 34.622 37.988 -3.366 RESID 44 (Y): H 8.345 8.345 8.511 -0.166 RESID 45 (R): N 119.104 119.104 119.973 -0.869 RESID 45 (R): HA 3.833 3.833 3.527 0.306 RESID 45 (R): C 176.531 176.531 178.443 -1.912 RESID 45 (R): CA 56.430 56.430 59.772 -3.342 RESID 45 (R): CB 26.206 26.206 30.346 -4.140 RESID 45 (R): H 8.275 8.275 8.110 0.165 RESID 46 (I): N 119.719 119.719 118.212 1.507 RESID 46 (I): HA 3.701 3.701 3.597 0.104 RESID 46 (I): C 174.873 174.873 177.846 -2.973 RESID 46 (I): CA 61.434 61.434 65.017 -3.583 RESID 46 (I): CB 33.862 33.862 37.249 -3.388 RESID 46 (I): H 8.119 8.119 8.440 -0.321 RESID 47 (Y): N 121.419 121.419 121.370 0.049 RESID 47 (Y): HA 3.982 3.982 4.067 -0.085 RESID 47 (Y): C 175.544 175.544 177.594 -2.050 RESID 47 (Y): CA 58.599 58.599 62.258 -3.659 RESID 47 (Y): CB 34.875 34.875 38.352 -3.477 RESID 47 (Y): H 8.383 8.383 8.155 0.228 RESID 48 (R): N 118.278 118.278 119.015 -0.737 RESID 48 (R): HA 3.692 3.692 4.069 -0.377 RESID 48 (R): C 175.671 175.671 178.459 -2.788 RESID 48 (R): CA 54.955 54.955 59.252 -4.297 RESID 48 (R): CB 25.953 25.953 30.309 -4.356 RESID 48 (R): H 8.074 8.074 7.960 0.114 RESID 49 (L): N 120.350 120.350 118.806 1.544 RESID 49 (L): HA 4.148 4.148 4.110 0.038 RESID 49 (L): C 175.772 175.772 177.547 -1.775 RESID 49 (L): CA 53.508 53.508 57.264 -3.756 RESID 49 (L): CB 38.481 38.481 42.306 -3.825 RESID 49 (L): H 7.744 7.744 8.161 -0.417 RESID 50 (R): N 117.990 117.990 118.553 -0.563 RESID 50 (R): HA 4.154 4.154 4.292 -0.138 RESID 50 (R): C 174.139 174.139 175.841 -1.702 RESID 50 (R): CA 54.058 54.058 56.109 -2.051 RESID 50 (R): CB 26.206 26.206 31.105 -4.899 RESID 50 (R): H 7.686 7.686 8.018 -0.332 RESID 51 (S): N 115.124 115.124 116.662 -1.538 RESID 51 (S): HA 4.274 4.274 4.635 -0.361 RESID 51 (S): C 172.392 172.392 173.860 -1.468 RESID 51 (S): CA 56.112 56.112 57.480 -1.368 RESID 51 (S): CB 60.075 60.075 61.975 -1.901 RESID 51 (S): H 7.873 7.873 8.554 -0.681 RESID 52 (R): N 122.132 122.132 125.214 -3.082 RESID 52 (R): HA 4.276 4.276 4.614 -0.338 RESID 52 (R): C 174.316 174.316 176.082 -1.766 RESID 52 (R): CA 53.422 53.422 55.116 -1.694 RESID 52 (R): CB 26.332 26.332 31.470 -5.138 RESID 52 (R): H 7.923 7.923 8.062 -0.139 RESID 53 (G): N 108.907 108.907 110.155 -1.248 RESID 53 (G): C 171.405 171.405 174.101 -2.696 RESID 53 (G): CA 42.459 42.459 44.854 -2.395 RESID 53 (G): H 8.142 8.142 8.642 -0.500 RESID 54 (S): N 115.609 115.609 115.398 0.211 RESID 54 (S): HA 4.470 4.470 4.244 0.226 RESID 54 (S): C 172.367 172.367 174.245 -1.878 RESID 54 (S): CA 55.504 55.504 59.372 -3.868 RESID 54 (S): CB 60.537 60.537 62.594 -2.057 RESID 54 (S): H 8.042 8.042 8.404 -0.362 RESID 55 (T): N 117.148 117.148 116.884 0.264 RESID 55 (T): HA 4.244 4.244 4.346 -0.102 RESID 55 (T): C 171.785 171.785 173.911 -2.126 RESID 55 (T): CA 59.612 59.612 62.873 -3.261 RESID 55 (T): CB 66.322 66.322 69.583 -3.261 RESID 55 (T): H 8.123 8.123 8.029 0.094 RESID 56 (K): N 123.462 123.462 119.966 3.496 RESID 56 (K): HA 4.244 4.244 4.074 0.170 RESID 56 (K): C 173.848 173.848 175.352 -1.504 RESID 56 (K): CA 53.566 53.566 57.105 -3.539 RESID 56 (K): CB 29.117 29.117 31.461 -2.344 RESID 56 (K): H 8.184 8.184 8.335 -0.151 RESID 57 (M): N 121.145 121.145 119.422 1.723 RESID 57 (M): HA 4.425 4.425 4.500 -0.075 RESID 57 (M): C 172.835 172.835 174.299 -1.464 RESID 57 (M): CA 52.930 52.930 55.767 -2.837 RESID 57 (M): CB 29.876 29.876 33.226 -3.350 RESID 57 (M): H 8.153 8.153 8.260 -0.107 RESID 58 (S): N 116.811 116.811 116.539 0.272 RESID 58 (S): HA 4.470 4.470 4.663 -0.193 RESID 58 (S): C 171.620 171.620 174.017 -2.397 RESID 58 (S): CA 55.041 55.041 57.891 -2.850 RESID 58 (S): CB 60.653 60.653 63.652 -2.999 RESID 58 (S): H 7.895 7.895 7.830 0.065 RESID 59 (I): N 122.346 122.346 118.562 3.784 RESID 59 (I): HA 3.990 3.990 4.500 -0.510 RESID 59 (I): C 173.127 173.127 175.759 -2.632 RESID 59 (I): CA 58.542 58.542 61.402 -2.860 RESID 59 (I): CB 34.938 34.938 37.994 -3.056 RESID 59 (I): H 8.110 8.110 8.228 -0.118 RESID 60 (H): N 121.006 121.006 121.790 -0.784 RESID 60 (H): HA 4.014 4.014 4.739 -0.725 RESID 60 (H): C 172.443 172.443 174.946 -2.503 RESID 60 (H): CA 53.364 53.364 56.067 -2.703 RESID 60 (H): CB 25.510 25.510 31.044 -5.534 RESID 60 (H): H 8.235 8.235 8.155 0.080 RESID 61 (L): N 120.472 120.472 120.548 -0.076 RESID 61 (L): HA 4.189 4.189 4.191 -0.002 RESID 61 (L): CA 53.190 53.190 55.489 -2.299 RESID 61 (L): CB 38.864 38.864 41.819 -2.954 RESID 61 (L): H 8.045 8.045 8.319 -0.274 RESID 62 (I): N 117.281 117.281 119.195 -1.914 RESID 62 (I): HA 3.897 3.897 4.211 -0.314 RESID 62 (I): CA 59.149 59.149 61.963 -2.814 RESID 62 (I): CB 34.432 34.432 38.799 -4.367 RESID 62 (I): H 7.555 7.555 7.685 -0.130 RESID 63 (H): N 119.488 119.488 121.773 -2.285 RESID 63 (H): HA 4.637 4.637 4.766 -0.129 RESID 63 (H): CA 52.438 52.438 56.075 -3.637 RESID 63 (H): CB 25.130 25.130 29.073 -3.943 RESID 63 (H): H 8.179 8.179 8.631 -0.452 RESID 64 (T): N 112.132 112.132 114.733 -2.601 RESID 64 (T): HA 4.296 4.296 4.715 -0.419 RESID 64 (T): C 175.063 175.063 174.222 0.841 RESID 64 (T): CA 58.802 58.802 61.418 -2.616 RESID 64 (T): CB 67.588 67.588 71.391 -3.803 RESID 64 (T): H 7.576 7.576 7.738 -0.162 RESID 65 (R): N 123.493 123.493 119.028 4.465 RESID 65 (R): HA 4.296 4.296 4.436 -0.140 RESID 65 (R): C 175.633 175.633 177.999 -2.366 RESID 65 (R): CA 55.331 55.331 56.719 -1.388 RESID 65 (R): CB 26.143 26.143 31.140 -4.997 RESID 65 (R): H 8.713 8.713 8.418 0.295 RESID 66 (V): N 117.974 117.974 120.467 -2.493 RESID 66 (V): HA 3.997 3.997 3.877 0.120 RESID 66 (V): C 174.215 174.215 176.968 -2.753 RESID 66 (V): CA 61.694 61.694 65.193 -3.499 RESID 66 (V): CB 28.041 28.041 31.326 -3.285 RESID 66 (V): H 7.987 7.987 8.195 -0.208 RESID 67 (A): N 123.016 123.016 122.943 0.073 RESID 67 (A): HA 4.000 4.000 4.025 -0.025 RESID 67 (A): C 175.367 175.367 179.197 -3.830 RESID 67 (A): CA 52.120 52.120 54.978 -2.858 RESID 67 (A): CB 14.753 14.753 18.088 -3.335 RESID 67 (A): H 7.645 7.645 8.303 -0.658 RESID 68 (A): N 120.682 120.682 121.078 -0.396 RESID 68 (A): HA 4.179 4.179 3.824 0.355 RESID 68 (A): C 178.354 178.354 179.432 -1.078 RESID 68 (A): CA 52.149 52.149 54.961 -2.812 RESID 68 (A): CB 14.753 14.753 17.987 -3.234 RESID 68 (A): H 7.931 7.931 8.040 -0.109 RESID 69 (Q): N 119.129 119.129 118.390 0.739 RESID 69 (Q): HA 4.276 4.276 3.914 0.362 RESID 69 (Q): C 175.430 175.430 178.199 -2.769 RESID 69 (Q): CA 55.273 55.273 58.977 -3.704 RESID 69 (Q): CB 25.130 25.130 28.724 -3.594 RESID 69 (Q): H 8.213 8.213 8.054 0.159 RESID 70 (A): N 122.065 122.065 121.485 0.580 RESID 70 (A): HA 4.000 4.000 3.713 0.287 RESID 70 (A): C 176.734 176.734 178.937 -2.203 RESID 70 (A): CA 52.149 52.149 54.364 -2.215 RESID 70 (A): CB 14.753 14.753 17.083 -2.330 RESID 70 (A): H 8.397 8.397 7.828 0.569 RESID 71 (C): N 115.893 115.893 117.485 -1.592 RESID 71 (C): HA 4.053 4.053 4.096 -0.043 RESID 71 (C): C 173.696 173.696 176.897 -3.201 RESID 71 (C): CA 60.451 60.451 63.953 -3.502 RESID 71 (C): CB 23.485 23.485 27.651 -4.166 RESID 71 (C): H 8.169 8.169 7.769 0.400 RESID 72 (A): N 122.868 122.868 122.661 0.207 RESID 72 (A): HA 4.260 4.260 3.899 0.361 RESID 72 (A): C 177.886 177.886 178.978 -1.092 RESID 72 (A): CA 52.033 52.033 55.476 -3.443 RESID 72 (A): CB 14.753 14.753 17.858 -3.105 RESID 72 (A): H 7.742 7.742 8.353 -0.611 RESID 73 (V): N 118.066 118.066 118.262 -0.196 RESID 73 (V): HA 3.776 3.776 3.563 0.213 RESID 73 (V): C 175.696 175.696 178.439 -2.743 RESID 73 (V): CA 62.649 62.649 65.315 -2.666 RESID 73 (V): CB 28.104 28.104 30.429 -2.325 RESID 73 (V): H 8.050 8.050 8.400 -0.350 RESID 74 (G): N 109.146 109.146 107.004 2.142 RESID 74 (G): C 171.962 171.962 175.818 -3.856 RESID 74 (G): CA 44.570 44.570 47.481 -2.911 RESID 74 (G): H 8.648 8.648 7.906 0.742 RESID 75 (A): N 123.035 123.035 125.022 -1.987 RESID 75 (A): HA 4.089 4.089 4.020 0.069 RESID 75 (A): C 178.253 178.253 179.658 -1.405 RESID 75 (A): CA 52.438 52.438 54.887 -2.449 RESID 75 (A): CB 14.690 14.690 18.359 -3.669 RESID 75 (A): H 8.213 8.213 7.897 0.316 RESID 76 (I): N 120.121 120.121 119.430 0.691 RESID 76 (I): HA 3.829 3.829 3.523 0.306 RESID 76 (I): C 176.506 176.506 177.851 -1.345 RESID 76 (I): CA 61.318 61.318 65.557 -4.239 RESID 76 (I): CB 34.368 34.368 37.764 -3.396 RESID 76 (I): H 7.523 7.523 8.148 -0.625 RESID 77 (M): N 120.468 120.468 118.633 1.835 RESID 77 (M): HA 4.116 4.116 3.938 0.178 RESID 77 (M): C 175.038 175.038 178.242 -3.204 RESID 77 (M): CA 56.314 56.314 59.503 -3.189 RESID 77 (M): CB 34.242 34.242 32.340 1.903 RESID 77 (M): H 8.239 8.239 8.132 0.107 RESID 78 (L): N 119.389 119.389 118.969 0.420 RESID 78 (L): HA 3.964 3.964 3.785 0.179 RESID 78 (L): C 176.202 176.202 178.627 -2.425 RESID 78 (L): CA 54.868 54.868 58.146 -3.278 RESID 78 (L): CB 37.785 37.785 41.691 -3.906 RESID 78 (L): H 8.571 8.571 8.249 0.322 RESID 79 (G): N 105.857 105.857 106.081 -0.224 RESID 79 (G): C 173.861 173.861 175.710 -1.849 RESID 79 (G): CA 44.252 44.252 47.571 -3.319 RESID 79 (G): H 8.006 8.006 8.352 -0.346 RESID 80 (A): N 125.631 125.631 124.911 0.720 RESID 80 (A): HA 4.295 4.295 4.042 0.253 RESID 80 (A): C 177.544 177.544 179.840 -2.296 RESID 80 (A): CA 52.004 52.004 55.127 -3.123 RESID 80 (A): CB 14.690 14.690 18.316 -3.626 RESID 80 (A): H 7.971 7.971 8.262 -0.291 RESID 81 (V): N 118.858 118.858 119.629 -0.771 RESID 81 (V): HA 3.740 3.740 3.616 0.124 RESID 81 (V): C 174.974 174.974 177.873 -2.899 RESID 81 (V): CA 63.314 63.314 65.949 -2.635 RESID 81 (V): CB 27.788 27.788 30.868 -3.080 RESID 81 (V): H 8.206 8.206 8.385 -0.179 RESID 82 (Y): N 121.151 121.151 119.955 1.196 RESID 82 (Y): HA 4.277 4.277 3.912 0.365 RESID 82 (Y): C 176.038 176.038 177.684 -1.646 RESID 82 (Y): CA 58.802 58.802 61.990 -3.188 RESID 82 (Y): CB 34.432 34.432 37.870 -3.438 RESID 82 (Y): H 8.614 8.614 8.742 -0.128 RESID 83 (T): N 118.253 118.253 114.450 3.803 RESID 83 (T): HA 4.340 4.340 3.642 0.698 RESID 83 (T): CA 63.980 63.980 66.868 -2.888 RESID 83 (T): CB 65.437 65.437 68.417 -2.980 RESID 83 (T): H 8.361 8.361 8.570 -0.209 RESID 84 (M): N 121.616 121.616 120.688 0.928 RESID 84 (M): C 175.949 175.949 177.961 -2.012 RESID 84 (M): CA 56.603 56.603 57.441 -0.838 RESID 84 (M): CB 29.180 29.180 31.224 -2.044 RESID 84 (M): H 8.053 8.053 8.195 -0.142 RESID 85 (Y): N 120.690 120.690 119.697 0.993 RESID 85 (Y): HA 4.170 4.170 4.001 0.169 RESID 85 (Y): C 173.709 173.709 178.133 -4.424 RESID 85 (Y): CA 58.484 58.484 61.550 -3.066 RESID 85 (Y): CB 34.938 34.938 38.081 -3.143 RESID 85 (Y): H 8.543 8.543 8.512 0.031 RESID 86 (S): N 115.536 115.536 112.604 2.932 RESID 86 (S): HA 3.802 3.802 4.220 -0.418 RESID 86 (S): C 174.709 174.709 176.389 -1.680 RESID 86 (S): CA 58.542 58.542 61.833 -3.291 RESID 86 (S): CB 59.243 59.243 63.330 -4.087 RESID 86 (S): H 8.422 8.422 8.221 0.201 RESID 87 (D): N 121.132 121.132 122.438 -1.306 RESID 87 (D): HA 4.349 4.349 4.321 0.028 RESID 87 (D): C 175.177 175.177 178.096 -2.919 RESID 87 (D): CA 53.769 53.769 56.878 -3.109 RESID 87 (D): CB 36.330 36.330 40.252 -3.922 RESID 87 (D): H 8.295 8.295 8.073 0.222 RESID 88 (Y): N 122.430 122.430 119.508 2.922 RESID 88 (Y): HA 4.116 4.116 4.059 0.057 RESID 88 (Y): C 174.772 174.772 176.202 -1.430 RESID 88 (Y): CA 58.542 58.542 59.960 -1.418 RESID 88 (Y): CB 35.128 35.128 38.306 -3.178 RESID 88 (Y): H 7.919 7.919 7.948 -0.029 RESID 89 (V): N 118.321 118.321 118.033 0.288 RESID 89 (V): HA 3.426 3.426 3.619 -0.193 RESID 89 (V): C 176.101 176.101 177.492 -1.391 RESID 89 (V): CA 62.794 62.794 63.653 -0.859 RESID 89 (V): CB 27.851 27.851 31.990 -4.139 RESID 89 (V): H 8.121 8.121 7.688 0.433 RESID 90 (K): N 120.272 120.272 121.671 -1.399 RESID 90 (K): HA 4.009 4.009 3.903 0.106 RESID 90 (K): C 176.126 176.126 176.740 -0.614 RESID 90 (K): CA 55.851 55.851 58.853 -3.002 RESID 90 (K): CB 28.610 28.610 32.638 -4.027 RESID 90 (K): H 7.708 7.708 8.603 -0.895 RESID 91 (R): N 119.904 119.904 114.963 4.941 RESID 91 (R): HA 4.028 4.028 4.287 -0.259 RESID 91 (R): C 175.544 175.544 175.031 0.513 RESID 91 (R): CA 55.186 55.186 55.935 -0.749 RESID 91 (R): CB 26.269 26.269 30.875 -4.606 RESID 91 (R): H 7.685 7.685 7.853 -0.168 RESID 92 (M): N 118.654 118.654 119.784 -1.130 RESID 92 (M): HA 4.248 4.248 4.568 -0.320 RESID 92 (M): C 174.810 174.810 174.812 -0.002 RESID 92 (M): CA 53.508 53.508 55.323 -1.815 RESID 92 (M): CB 26.016 26.016 34.950 -8.934 RESID 92 (M): H 7.790 7.790 7.647 0.143 RESID 93 (A): N 122.890 122.890 123.206 -0.316 RESID 93 (A): HA 4.211 4.211 4.123 0.088 RESID 93 (A): C 175.633 175.633 176.367 -0.734 RESID 93 (A): CA 49.922 49.922 52.282 -2.360 RESID 93 (A): CB 15.259 15.259 18.046 -2.787 RESID 93 (A): H 7.648 7.648 8.422 -0.774 RESID 94 (Q): N 119.315 119.315 120.424 -1.109 RESID 94 (Q): HA 4.199 4.199 4.294 -0.095 RESID 94 (Q): C 173.676 173.676 175.071 -1.395 RESID 94 (Q): CA 53.364 53.364 55.602 -2.238 RESID 94 (Q): CB 25.890 25.890 28.205 -2.315 RESID 94 (Q): H 7.887 7.887 8.359 -0.472 RESID 95 (D): N 121.546 121.546 126.128 -4.582 RESID 95 (D): HA 4.560 4.560 4.773 -0.213 RESID 95 (D): CA 51.484 51.484 53.186 -1.702 RESID 95 (D): CB 37.722 37.722 40.508 -2.787 RESID 95 (D): H 8.199 8.199 8.098 0.101 RESID 96 (A): N 125.033 125.033 123.357 1.676 RESID 96 (A): HA 4.255 4.255 4.424 -0.169 RESID 96 (A): C 175.645 175.645 177.611 -1.966 RESID 96 (A): CA 49.777 49.777 52.103 -2.326 RESID 96 (A): CB 15.576 15.576 19.763 -4.187 RESID 96 (A): H 8.062 8.062 7.769 0.293 RESID 97 (G): N 108.048 108.048 107.582 0.466 RESID 97 (G): C 171.418 171.418 173.398 -1.980 RESID 97 (G): CA 42.140 42.140 44.566 -2.426 RESID 97 (G): H 8.196 8.196 8.096 0.100 RESID 98 (E): N 121.445 121.445 121.318 0.127 RESID 98 (E): HA 4.265 4.265 4.544 -0.279 RESID 98 (E): C 172.987 172.987 176.134 -3.147 RESID 98 (E): CA 53.277 53.277 55.729 -2.452 RESID 98 (E): CB 26.396 26.396 30.822 -4.426 RESID 98 (E): H 8.086 8.086 8.604 -0.518 N HA C CA CB H RESID 3 (A): 1.887 ----- -2.423 -2.077 -3.752 0.149 RESID 4 (N): -0.016 0.176 -2.703 -4.483 -2.716 -0.474 RESID 5 (R): 2.609 0.291 -1.885 -4.341 -3.254 -0.400 RESID 6 (R): 4.581 -0.231 -2.038 -4.945 -4.096 -0.369 RESID 7 (W): -0.922 -0.426 -1.317 -1.685 -4.328 -0.649 RESID 8 (W): -4.479 -0.352 -3.411 -2.493 -6.873 -1.487 RESID 9 (V): -3.349 -0.239 -3.193 -4.232 -3.828 -1.604 RESID 11 (P): ----- ----- ----- -3.295 -2.623 ----- RESID 12 (D): -0.741 0.078 -1.837 -3.826 -4.112 0.025 RESID 13 (D): -1.527 0.146 -0.862 -4.193 -2.869 -0.682 RESID 14 (E): -1.861 0.238 -1.311 -3.308 -2.434 -0.004 RESID 15 (D): 6.134 0.340 -1.642 -4.532 -3.019 0.394 RESID 16 (C): 0.723 -0.134 ----- -3.254 -4.139 -0.572 RESID 17 (V): 3.616 -0.405 -2.000 -2.396 -3.499 0.448 RESID 18 (S): 3.853 -0.289 ----- -1.043 -4.181 0.412 RESID 19 (E): -0.138 0.034 -2.911 -4.321 -4.131 -1.151 RESID 20 (K): -0.148 -0.072 -5.401 -3.351 -3.079 0.073 RESID 21 (L): -0.330 -0.092 ----- -2.634 -2.571 0.053 RESID 22 (L): -0.521 0.097 ----- -3.641 -4.046 -0.286 RESID 23 (R): 3.944 -0.102 -1.931 -2.023 -3.749 -0.023 RESID 24 (K): 0.813 0.077 -1.506 -3.991 -4.071 -0.263 RESID 25 (T): 1.132 -0.163 -2.676 -0.884 -3.552 -0.024 RESID 26 (R): -0.090 -0.165 -0.830 -3.139 -3.725 -0.878 RESID 27 (E): -0.163 -0.016 -2.468 -2.792 -3.209 -0.717 RESID 28 (S): -3.097 0.301 -3.190 -4.952 -2.892 -0.507 RESID 29 (P): ----- -0.069 ----- -2.372 -3.017 ----- RESID 30 (L): 0.777 -0.191 ----- -3.500 -3.377 -0.213 RESID 31 (V): -2.873 0.426 -3.684 -10.774 -0.918 -0.817 RESID 32 (P): ----- 0.208 ----- -5.646 -3.479 ----- RESID 33 (I): 2.346 0.335 -5.268 -5.097 -3.092 0.058 RESID 34 (G): 4.328 ----- -2.766 -3.914 ----- 0.025 RESID 35 (L): -1.263 0.333 -3.160 -3.954 -3.123 0.157 RESID 36 (G): 0.886 ----- -3.509 -3.040 ----- -0.048 RESID 37 (G): 0.872 ----- -2.763 -2.571 ----- -0.159 RESID 38 (C): -1.851 -0.069 -2.139 -4.180 -4.222 -0.118 RESID 39 (L): -1.634 0.022 -3.273 -3.544 -4.145 -0.158 RESID 40 (V): -0.707 -0.076 -3.410 -3.014 -3.064 -0.370 RESID 41 (V): -1.491 0.111 -2.050 -3.728 -3.354 -0.690 RESID 42 (A): 1.179 0.294 -2.612 -3.071 -2.887 -0.133 RESID 43 (A): -2.058 -0.062 -2.971 -2.754 -3.199 0.630 RESID 44 (Y): -2.025 0.103 -2.693 -1.538 -3.366 -0.166 RESID 45 (R): -0.869 0.306 -1.912 -3.342 -4.140 0.165 RESID 46 (I): 1.507 0.104 -2.973 -3.583 -3.388 -0.321 RESID 47 (Y): 0.049 -0.085 -2.050 -3.659 -3.477 0.228 RESID 48 (R): -0.737 -0.377 -2.788 -4.297 -4.356 0.114 RESID 49 (L): 1.544 0.038 -1.775 -3.756 -3.825 -0.417 RESID 50 (R): -0.563 -0.138 -1.702 -2.051 -4.899 -0.332 RESID 51 (S): -1.538 -0.361 -1.468 -1.368 -1.901 -0.681 RESID 52 (R): -3.082 -0.338 -1.766 -1.694 -5.138 -0.139 RESID 53 (G): -1.248 ----- -2.696 -2.395 ----- -0.500 RESID 54 (S): 0.211 0.226 -1.878 -3.868 -2.057 -0.362 RESID 55 (T): 0.264 -0.102 -2.126 -3.261 -3.261 0.094 RESID 56 (K): 3.496 0.170 -1.504 -3.539 -2.344 -0.151 RESID 57 (M): 1.723 -0.075 -1.464 -2.837 -3.350 -0.107 RESID 58 (S): 0.272 -0.193 -2.397 -2.850 -2.999 0.065 RESID 59 (I): 3.784 -0.510 -2.632 -2.860 -3.056 -0.118 RESID 60 (H): -0.784 -0.725 -2.503 -2.703 -5.534 0.080 RESID 61 (L): -0.076 -0.002 ----- -2.299 -2.954 -0.274 RESID 62 (I): -1.914 -0.314 ----- -2.814 -4.367 -0.130 RESID 63 (H): -2.285 -0.129 ----- -3.637 -3.943 -0.452 RESID 64 (T): -2.601 -0.419 0.841 -2.616 -3.803 -0.162 RESID 65 (R): 4.465 -0.140 -2.366 -1.388 -4.997 0.295 RESID 66 (V): -2.493 0.120 -2.753 -3.499 -3.285 -0.208 RESID 67 (A): 0.073 -0.025 -3.830 -2.858 -3.335 -0.658 RESID 68 (A): -0.396 0.355 -1.078 -2.812 -3.234 -0.109 RESID 69 (Q): 0.739 0.362 -2.769 -3.704 -3.594 0.159 RESID 70 (A): 0.580 0.287 -2.203 -2.215 -2.330 0.569 RESID 71 (C): -1.592 -0.043 -3.201 -3.502 -4.166 0.400 RESID 72 (A): 0.207 0.361 -1.092 -3.443 -3.105 -0.611 RESID 73 (V): -0.196 0.213 -2.743 -2.666 -2.325 -0.350 RESID 74 (G): 2.142 ----- -3.856 -2.911 ----- 0.742 RESID 75 (A): -1.987 0.069 -1.405 -2.449 -3.669 0.316 RESID 76 (I): 0.691 0.306 -1.345 -4.239 -3.396 -0.625 RESID 77 (M): 1.835 0.178 -3.204 -3.189 1.903 0.107 RESID 78 (L): 0.420 0.179 -2.425 -3.278 -3.906 0.322 RESID 79 (G): -0.224 ----- -1.849 -3.319 ----- -0.346 RESID 80 (A): 0.720 0.253 -2.296 -3.123 -3.626 -0.291 RESID 81 (V): -0.771 0.124 -2.899 -2.635 -3.080 -0.179 RESID 82 (Y): 1.196 0.365 -1.646 -3.188 -3.438 -0.128 RESID 83 (T): 3.803 0.698 ----- -2.888 -2.980 -0.209 RESID 84 (M): 0.928 ----- -2.012 -0.838 -2.044 -0.142 RESID 85 (Y): 0.993 0.169 -4.424 -3.066 -3.143 0.031 RESID 86 (S): 2.932 -0.418 -1.680 -3.291 -4.087 0.201 RESID 87 (D): -1.306 0.028 -2.919 -3.109 -3.922 0.222 RESID 88 (Y): 2.922 0.057 -1.430 -1.418 -3.178 -0.029 RESID 89 (V): 0.288 -0.193 -1.391 -0.859 -4.139 0.433 RESID 90 (K): -1.399 0.106 -0.614 -3.002 -4.027 -0.895 RESID 91 (R): 4.941 -0.259 0.513 -0.749 -4.606 -0.168 RESID 92 (M): -1.130 -0.320 -0.002 -1.815 -8.934 0.143 RESID 93 (A): -0.316 0.088 -0.734 -2.360 -2.787 -0.774 RESID 94 (Q): -1.109 -0.095 -1.395 -2.238 -2.315 -0.472 RESID 95 (D): -4.582 -0.213 ----- -1.702 -2.787 0.101 RESID 96 (A): 1.676 -0.169 -1.966 -2.326 -4.187 0.293 RESID 97 (G): 0.466 ----- -1.980 -2.426 ----- 0.100 RESID 98 (E): 0.127 -0.279 -3.147 -2.452 -4.426 -0.518 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 93 Average Difference: -0.202 +/- 2.125 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 100 Average Difference: -0.018 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.478 ppm Count: 83 Average Difference: 2.243 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 3.331 ppm Count: 96 Average Difference: 3.084 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 3.691 ppm Count: 89 Average Difference: 3.503 +/- 1.169 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 93 Average Difference: 0.182 +/- 0.423 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 118.410 -2.176 RESID 2 (S): HA 4.828 4.828 4.839 -0.011 RESID 2 (S): C 171.696 171.696 174.511 -2.815 RESID 2 (S): CA 55.273 55.273 58.067 -2.794 RESID 2 (S): CB 60.624 60.624 64.660 -4.036 RESID 2 (S): H 7.958 7.958 8.627 -0.669 RESID 3 (A): N 125.895 125.895 128.047 -2.152 RESID 3 (A): C 174.633 174.633 177.021 -2.388 RESID 3 (A): CA 49.719 49.719 52.778 -3.059 RESID 3 (A): CB 15.512 15.512 19.124 -3.612 RESID 3 (A): H 8.273 8.273 8.677 -0.404 RESID 4 (N): N 118.166 118.166 115.816 2.350 RESID 4 (N): HA 4.600 4.600 4.597 0.003 RESID 4 (N): C 172.089 172.089 174.783 -2.694 RESID 4 (N): CA 50.269 50.269 53.423 -3.154 RESID 4 (N): CB 35.571 35.571 38.664 -3.093 RESID 4 (N): H 8.307 8.307 8.298 0.009 RESID 5 (R): N 121.553 121.553 122.324 -0.771 RESID 5 (R): HA 4.169 4.169 4.324 -0.155 RESID 5 (R): C 173.013 173.013 176.130 -3.117 RESID 5 (R): CA 52.814 52.814 56.866 -4.052 RESID 5 (R): CB 27.218 27.218 30.857 -3.639 RESID 5 (R): H 8.058 8.058 8.307 -0.249 RESID 6 (R): N 122.689 122.689 119.733 2.956 RESID 6 (R): HA 3.941 3.941 4.287 -0.346 RESID 6 (R): C 173.392 173.392 175.094 -1.702 RESID 6 (R): CA 52.265 52.265 56.222 -3.957 RESID 6 (R): CB 26.206 26.206 30.335 -4.129 RESID 6 (R): H 8.122 8.122 8.236 -0.114 RESID 7 (W): N 120.901 120.901 126.802 -5.901 RESID 7 (W): HA 4.418 4.418 4.620 -0.202 RESID 7 (W): C 172.557 172.557 176.152 -3.595 RESID 7 (W): CA 54.521 54.521 55.233 -0.712 RESID 7 (W): CB 26.079 26.079 29.412 -3.333 RESID 7 (W): H 7.585 7.585 8.626 -1.041 RESID 8 (W): N 118.192 118.192 128.103 -9.911 RESID 8 (W): HA 4.451 4.451 4.621 -0.170 RESID 8 (W): C 171.456 171.456 175.025 -3.569 RESID 8 (W): CA 53.942 53.942 56.527 -2.585 RESID 8 (W): CB 25.510 25.510 29.547 -4.037 RESID 8 (W): H 6.811 6.811 8.229 -1.418 RESID 9 (V): N 122.005 122.005 120.445 1.560 RESID 9 (V): HA 4.152 4.152 4.157 -0.005 RESID 9 (V): C 170.671 170.671 174.045 -3.374 RESID 9 (V): CA 56.083 56.083 59.607 -3.524 RESID 9 (V): CB 29.180 29.180 31.666 -2.486 RESID 9 (V): H 6.949 6.949 8.148 -1.199 RESID 11 (P): CA 60.332 60.332 62.188 -1.857 RESID 11 (P): CB 29.383 29.383 32.464 -3.081 RESID 12 (D): N 119.443 119.443 119.295 0.148 RESID 12 (D): HA 4.524 4.524 4.290 0.234 RESID 12 (D): C 174.215 174.215 176.210 -1.995 RESID 12 (D): CA 51.426 51.426 56.138 -4.712 RESID 12 (D): CB 37.279 37.279 40.851 -3.572 RESID 12 (D): H 8.241 8.241 8.597 -0.356 RESID 13 (D): N 119.369 119.369 118.583 0.786 RESID 13 (D): HA 4.580 4.580 4.640 -0.060 RESID 13 (D): C 175.379 175.379 174.653 0.726 RESID 13 (D): CA 51.107 51.107 54.646 -3.539 RESID 13 (D): CB 37.342 37.342 41.847 -4.505 RESID 13 (D): H 7.980 7.980 8.287 -0.307 RESID 14 (E): N 121.036 121.036 121.507 -0.471 RESID 14 (E): HA 4.160 4.160 4.512 -0.352 RESID 14 (E): C 173.633 173.633 174.544 -0.911 RESID 14 (E): CA 54.116 54.116 56.246 -2.131 RESID 14 (E): CB 26.206 26.206 30.449 -4.243 RESID 14 (E): H 8.197 8.197 8.365 -0.168 RESID 15 (D): N 120.130 120.130 122.917 -2.787 RESID 15 (D): HA 4.642 4.642 4.848 -0.206 RESID 15 (D): C 173.595 173.595 175.186 -1.591 RESID 15 (D): CA 51.455 51.455 52.949 -1.494 RESID 15 (D): CB 37.469 37.469 41.740 -4.271 RESID 15 (D): H 8.308 8.308 8.388 -0.080 RESID 16 (C): N 118.700 118.700 121.569 -2.869 RESID 16 (C): HA 4.451 4.451 4.379 0.072 RESID 16 (C): CA 55.736 55.736 59.832 -4.096 RESID 16 (C): CB 24.687 24.687 28.106 -3.419 RESID 16 (C): H 7.968 7.968 8.548 -0.580 RESID 17 (V): N 123.275 123.275 112.609 10.666 RESID 17 (V): HA 3.728 3.728 4.321 -0.593 RESID 17 (V): C 174.430 174.430 175.352 -0.922 RESID 17 (V): CA 62.504 62.504 63.291 -0.787 RESID 17 (V): CB 28.231 28.231 32.864 -4.633 RESID 17 (V): H 8.550 8.550 7.892 0.658 RESID 18 (S): N 116.499 116.499 114.871 1.628 RESID 18 (S): HA 3.822 3.822 4.079 -0.257 RESID 18 (S): CA 58.484 58.484 58.812 -0.328 RESID 18 (S): CB 59.109 59.109 63.551 -4.442 RESID 18 (S): H 8.447 8.447 7.904 0.543 RESID 19 (E): N 121.940 121.940 120.843 1.097 RESID 19 (E): HA 4.010 4.010 4.050 -0.039 RESID 19 (E): C 175.544 175.544 178.436 -2.892 RESID 19 (E): CA 55.620 55.620 59.465 -3.845 RESID 19 (E): CB 25.447 25.447 29.591 -4.144 RESID 19 (E): H 7.686 7.686 8.801 -1.115 RESID 20 (K): N 119.855 119.855 121.244 -1.389 RESID 20 (K): HA 3.920 3.920 4.123 -0.203 RESID 20 (K): C 173.696 173.696 178.637 -4.941 RESID 20 (K): CA 56.054 56.054 59.176 -3.122 RESID 20 (K): CB 28.927 28.927 32.065 -3.138 RESID 20 (K): H 7.898 7.898 7.759 0.139 RESID 21 (L): N 119.542 119.542 120.813 -1.271 RESID 21 (L): HA 4.041 4.041 4.013 0.028 RESID 21 (L): CA 54.347 54.347 57.969 -3.622 RESID 21 (L): CB 38.418 38.418 41.951 -3.533 RESID 21 (L): H 8.056 8.056 8.081 -0.025 RESID 22 (L): N 120.384 120.384 120.276 0.108 RESID 22 (L): HA 4.050 4.050 3.965 0.085 RESID 22 (L): CA 54.347 54.347 57.990 -3.643 RESID 22 (L): CB 37.912 37.912 41.837 -3.925 RESID 22 (L): H 8.097 8.097 8.416 -0.319 RESID 23 (R): N 119.486 119.486 117.158 2.328 RESID 23 (R): HA 3.995 3.995 3.983 0.012 RESID 23 (R): C 175.443 175.443 178.541 -3.098 RESID 23 (R): CA 55.822 55.822 58.623 -2.801 RESID 23 (R): CB 26.332 26.332 30.298 -3.966 RESID 23 (R): H 8.032 8.032 7.964 0.068 RESID 24 (K): N 119.009 119.009 118.048 0.961 RESID 24 (K): HA 4.140 4.140 4.110 0.030 RESID 24 (K): C 175.633 175.633 177.629 -1.996 RESID 24 (K): CA 54.723 54.723 58.774 -4.051 RESID 24 (K): CB 28.610 28.610 32.936 -4.326 RESID 24 (K): H 7.860 7.860 7.921 -0.061 RESID 25 (T): N 112.776 112.776 116.294 -3.518 RESID 25 (T): HA 4.005 4.005 4.417 -0.412 RESID 25 (T): C 172.646 172.646 172.749 -0.103 RESID 25 (T): CA 61.810 61.810 62.634 -0.824 RESID 25 (T): CB 65.753 65.753 69.203 -3.450 RESID 25 (T): H 7.867 7.867 8.072 -0.205 RESID 26 (R): N 119.996 119.996 125.851 -5.855 RESID 26 (R): HA 4.147 4.147 4.365 -0.218 RESID 26 (R): C 174.278 174.278 174.626 -0.348 RESID 26 (R): CA 54.347 54.347 56.678 -2.331 RESID 26 (R): CB 27.028 27.028 31.158 -4.130 RESID 26 (R): H 7.765 7.765 8.677 -0.912 RESID 27 (E): N 118.067 118.067 123.040 -4.973 RESID 27 (E): HA 4.287 4.287 4.386 -0.099 RESID 27 (E): C 173.582 173.582 175.557 -1.975 RESID 27 (E): CA 53.364 53.364 56.541 -3.177 RESID 27 (E): CB 26.206 26.206 30.093 -3.887 RESID 27 (E): H 7.764 7.764 8.616 -0.852 RESID 28 (S): N 115.900 115.900 117.620 -1.720 RESID 28 (S): HA 4.740 4.740 4.734 0.006 RESID 28 (S): C 170.481 170.481 172.854 -2.373 RESID 28 (S): CA 53.132 53.132 57.444 -4.312 RESID 28 (S): CB 60.624 60.624 63.356 -2.732 RESID 28 (S): H 7.630 7.630 8.122 -0.492 RESID 29 (P): HA 4.536 4.536 4.702 -0.166 RESID 29 (P): CA 60.291 60.291 62.333 -2.042 RESID 29 (P): CB 29.447 29.447 32.465 -3.018 RESID 30 (L): N 120.365 120.365 117.951 2.414 RESID 30 (L): HA 4.209 4.209 4.580 -0.371 RESID 30 (L): CA 52.756 52.756 57.131 -4.375 RESID 30 (L): CB 38.924 38.924 41.161 -2.237 RESID 30 (L): H 8.034 8.034 8.392 -0.358 RESID 31 (V): N 117.988 117.988 122.134 -4.146 RESID 31 (V): HA 4.233 4.233 3.898 0.335 RESID 31 (V): C 171.899 171.899 176.048 -4.149 RESID 31 (V): CA 57.587 57.587 67.726 -10.139 RESID 31 (V): CB 28.710 28.710 28.960 -0.250 RESID 31 (V): H 7.499 7.499 8.636 -1.137 RESID 32 (P): HA 4.537 4.537 4.360 0.177 RESID 32 (P): CA 60.096 60.096 65.814 -5.718 RESID 32 (P): CB 27.750 27.750 31.318 -3.568 RESID 33 (I): N 121.507 121.507 118.982 2.525 RESID 33 (I): HA 3.919 3.919 3.592 0.327 RESID 33 (I): C 173.025 173.025 178.360 -5.335 RESID 33 (I): CA 59.872 59.872 64.833 -4.961 RESID 33 (I): CB 34.495 34.495 37.566 -3.071 RESID 33 (I): H 7.982 7.982 7.713 0.269 RESID 34 (G): N 111.381 111.381 107.339 4.042 RESID 34 (G): C 172.987 172.987 175.746 -2.759 RESID 34 (G): CA 43.008 43.008 46.821 -3.813 RESID 34 (G): H 8.540 8.540 8.622 -0.082 RESID 35 (L): N 122.626 122.626 123.405 -0.779 RESID 35 (L): HA 4.249 4.249 3.879 0.370 RESID 35 (L): C 175.637 175.637 178.935 -3.298 RESID 35 (L): CA 54.232 54.232 57.993 -3.761 RESID 35 (L): CB 38.608 38.608 41.638 -3.030 RESID 35 (L): H 7.964 7.964 7.806 0.158 RESID 36 (G): N 106.708 106.708 105.687 1.021 RESID 36 (G): C 172.647 172.647 176.142 -3.495 RESID 36 (G): CA 44.426 44.426 47.492 -3.066 RESID 36 (G): H 8.521 8.521 8.584 -0.063 RESID 37 (G): N 108.586 108.586 107.936 0.650 RESID 37 (G): C 173.291 173.291 175.989 -2.698 RESID 37 (G): CA 44.136 44.136 46.678 -2.542 RESID 37 (G): H 8.270 8.270 8.331 -0.061 RESID 38 (C): N 119.678 119.678 121.191 -1.513 RESID 38 (C): HA 4.244 4.244 4.230 0.014 RESID 38 (C): C 174.215 174.215 176.219 -2.004 RESID 38 (C): CA 59.236 59.236 62.670 -3.434 RESID 38 (C): CB 23.359 23.359 27.882 -4.523 RESID 38 (C): H 7.836 7.836 7.708 0.128 RESID 39 (L): N 120.798 120.798 121.701 -0.903 RESID 39 (L): HA 4.113 4.113 3.793 0.320 RESID 39 (L): C 175.506 175.506 178.907 -3.401 RESID 39 (L): CA 54.868 54.868 58.316 -3.448 RESID 39 (L): CB 37.849 37.849 42.099 -4.250 RESID 39 (L): H 7.999 7.999 8.115 -0.116 RESID 40 (V): N 118.510 118.510 117.925 0.585 RESID 40 (V): HA 3.596 3.596 3.469 0.127 RESID 40 (V): C 174.544 174.544 177.655 -3.111 RESID 40 (V): CA 63.719 63.719 66.831 -3.112 RESID 40 (V): CB 27.914 27.914 31.715 -3.801 RESID 40 (V): H 7.803 7.803 8.088 -0.285 RESID 41 (V): N 119.131 119.131 120.204 -1.073 RESID 41 (V): HA 3.692 3.692 3.651 0.041 RESID 41 (V): C 175.924 175.924 177.489 -1.565 RESID 41 (V): CA 63.459 63.459 67.593 -4.133 RESID 41 (V): CB 28.041 28.041 31.589 -3.548 RESID 41 (V): H 7.624 7.624 7.879 -0.255 RESID 42 (A): N 122.172 122.172 120.886 1.286 RESID 42 (A): HA 4.105 4.105 3.845 0.260 RESID 42 (A): C 176.582 176.582 179.227 -2.645 RESID 42 (A): CA 52.265 52.265 55.315 -3.050 RESID 42 (A): CB 14.880 14.880 17.756 -2.876 RESID 42 (A): H 8.008 8.008 8.200 -0.192 RESID 43 (A): N 119.990 119.990 121.657 -1.667 RESID 43 (A): HA 3.991 3.991 3.933 0.059 RESID 43 (A): C 176.455 176.455 179.502 -3.047 RESID 43 (A): CA 52.293 52.293 55.018 -2.725 RESID 43 (A): CB 14.880 14.880 17.910 -3.030 RESID 43 (A): H 8.400 8.400 7.746 0.654 RESID 44 (Y): N 118.221 118.221 118.708 -0.487 RESID 44 (Y): HA 4.219 4.219 4.072 0.147 RESID 44 (Y): C 175.177 175.177 178.547 -3.370 RESID 44 (Y): CA 58.281 58.281 61.854 -3.573 RESID 44 (Y): CB 34.622 34.622 37.808 -3.186 RESID 44 (Y): H 8.345 8.345 7.987 0.358 RESID 45 (R): N 119.104 119.104 119.411 -0.307 RESID 45 (R): HA 3.833 3.833 3.921 -0.088 RESID 45 (R): C 176.531 176.531 178.883 -2.352 RESID 45 (R): CA 56.430 56.430 59.873 -3.443 RESID 45 (R): CB 26.206 26.206 30.012 -3.806 RESID 45 (R): H 8.275 8.275 8.158 0.117 RESID 46 (I): N 119.719 119.719 119.370 0.349 RESID 46 (I): HA 3.701 3.701 3.587 0.114 RESID 46 (I): C 174.873 174.873 177.830 -2.957 RESID 46 (I): CA 61.434 61.434 65.684 -4.250 RESID 46 (I): CB 33.862 33.862 37.702 -3.840 RESID 46 (I): H 8.119 8.119 8.486 -0.367 RESID 47 (Y): N 121.419 121.419 119.266 2.153 RESID 47 (Y): HA 3.982 3.982 3.958 0.024 RESID 47 (Y): C 175.544 175.544 177.493 -1.949 RESID 47 (Y): CA 58.599 58.599 61.617 -3.018 RESID 47 (Y): CB 34.875 34.875 38.273 -3.398 RESID 47 (Y): H 8.383 8.383 8.216 0.167 RESID 48 (R): N 118.278 118.278 117.843 0.435 RESID 48 (R): HA 3.692 3.692 4.127 -0.435 RESID 48 (R): C 175.671 175.671 178.032 -2.361 RESID 48 (R): CA 54.955 54.955 58.942 -3.987 RESID 48 (R): CB 25.953 25.953 30.544 -4.591 RESID 48 (R): H 8.074 8.074 8.033 0.041 RESID 49 (L): N 120.350 120.350 119.004 1.346 RESID 49 (L): HA 4.148 4.148 4.085 0.063 RESID 49 (L): C 175.772 175.772 177.389 -1.617 RESID 49 (L): CA 53.508 53.508 57.185 -3.677 RESID 49 (L): CB 38.481 38.481 41.659 -3.178 RESID 49 (L): H 7.744 7.744 7.987 -0.243 RESID 50 (R): N 117.990 117.990 118.804 -0.814 RESID 50 (R): HA 4.154 4.154 4.106 0.048 RESID 50 (R): C 174.139 174.139 175.452 -1.313 RESID 50 (R): CA 54.058 54.058 57.752 -3.694 RESID 50 (R): CB 26.206 26.206 30.466 -4.260 RESID 50 (R): H 7.686 7.686 8.031 -0.345 RESID 51 (S): N 115.124 115.124 114.862 0.262 RESID 51 (S): HA 4.274 4.274 4.140 0.134 RESID 51 (S): C 172.392 172.392 173.344 -0.952 RESID 51 (S): CA 56.112 56.112 59.025 -2.913 RESID 51 (S): CB 60.075 60.075 63.726 -3.651 RESID 51 (S): H 7.873 7.873 8.406 -0.533 RESID 52 (R): N 122.132 122.132 121.755 0.377 RESID 52 (R): HA 4.276 4.276 4.536 -0.260 RESID 52 (R): C 174.316 174.316 176.055 -1.739 RESID 52 (R): CA 53.422 53.422 55.548 -2.126 RESID 52 (R): CB 26.332 26.332 32.700 -6.368 RESID 52 (R): H 7.923 7.923 8.448 -0.525 RESID 53 (G): N 108.907 108.907 111.277 -2.370 RESID 53 (G): C 171.405 171.405 174.155 -2.750 RESID 53 (G): CA 42.459 42.459 45.517 -3.058 RESID 53 (G): H 8.142 8.142 8.558 -0.416 RESID 54 (S): N 115.609 115.609 115.286 0.323 RESID 54 (S): HA 4.470 4.470 4.681 -0.211 RESID 54 (S): C 172.367 172.367 175.086 -2.719 RESID 54 (S): CA 55.504 55.504 59.331 -3.827 RESID 54 (S): CB 60.537 60.537 64.353 -3.816 RESID 54 (S): H 8.042 8.042 8.901 -0.859 RESID 55 (T): N 117.148 117.148 114.473 2.675 RESID 55 (T): HA 4.244 4.244 4.442 -0.198 RESID 55 (T): C 171.785 171.785 173.579 -1.794 RESID 55 (T): CA 59.612 59.612 62.781 -3.169 RESID 55 (T): CB 66.322 66.322 69.497 -3.175 RESID 55 (T): H 8.123 8.123 8.396 -0.273 RESID 56 (K): N 123.462 123.462 120.424 3.038 RESID 56 (K): HA 4.244 4.244 4.518 -0.274 RESID 56 (K): C 173.848 173.848 175.423 -1.575 RESID 56 (K): CA 53.566 53.566 55.384 -1.818 RESID 56 (K): CB 29.117 29.117 33.557 -4.441 RESID 56 (K): H 8.184 8.184 7.979 0.205 RESID 57 (M): N 121.145 121.145 118.865 2.280 RESID 57 (M): HA 4.425 4.425 4.317 0.108 RESID 57 (M): C 172.835 172.835 174.565 -1.730 RESID 57 (M): CA 52.930 52.930 56.275 -3.345 RESID 57 (M): CB 29.876 29.876 31.481 -1.605 RESID 57 (M): H 8.153 8.153 8.786 -0.633 RESID 58 (S): N 116.811 116.811 116.623 0.188 RESID 58 (S): HA 4.470 4.470 4.703 -0.233 RESID 58 (S): C 171.620 171.620 173.560 -1.940 RESID 58 (S): CA 55.041 55.041 57.794 -2.753 RESID 58 (S): CB 60.653 60.653 65.975 -5.322 RESID 58 (S): H 7.895 7.895 8.367 -0.472 RESID 59 (I): N 122.346 122.346 119.001 3.345 RESID 59 (I): HA 3.990 3.990 3.966 0.024 RESID 59 (I): C 173.127 173.127 174.674 -1.547 RESID 59 (I): CA 58.542 58.542 62.396 -3.854 RESID 59 (I): CB 34.938 34.938 38.310 -3.373 RESID 59 (I): H 8.110 8.110 8.671 -0.561 RESID 60 (H): N 121.006 121.006 118.440 2.566 RESID 60 (H): HA 4.014 4.014 4.289 -0.275 RESID 60 (H): C 172.443 172.443 175.845 -3.402 RESID 60 (H): CA 53.364 53.364 57.300 -3.936 RESID 60 (H): CB 25.510 25.510 30.036 -4.526 RESID 60 (H): H 8.235 8.235 8.769 -0.534 RESID 61 (L): N 120.472 120.472 124.403 -3.931 RESID 61 (L): HA 4.189 4.189 4.291 -0.102 RESID 61 (L): CA 53.190 53.190 55.592 -2.402 RESID 61 (L): CB 38.864 38.864 40.471 -1.607 RESID 61 (L): H 8.045 8.045 8.638 -0.593 RESID 62 (I): N 117.281 117.281 118.233 -0.952 RESID 62 (I): HA 3.897 3.897 3.859 0.038 RESID 62 (I): CA 59.149 59.149 61.447 -2.298 RESID 62 (I): CB 34.432 34.432 35.765 -1.333 RESID 62 (I): H 7.555 7.555 8.484 -0.929 RESID 63 (H): N 119.488 119.488 127.074 -7.586 RESID 63 (H): HA 4.637 4.637 4.212 0.425 RESID 63 (H): CA 52.438 52.438 57.253 -4.815 RESID 63 (H): CB 25.130 25.130 30.419 -5.289 RESID 63 (H): H 8.179 8.179 8.650 -0.471 RESID 64 (T): N 112.132 112.132 121.604 -9.472 RESID 64 (T): HA 4.296 4.296 4.205 0.091 RESID 64 (T): C 175.063 175.063 173.938 1.125 RESID 64 (T): CA 58.802 58.802 62.698 -3.896 RESID 64 (T): CB 67.588 67.588 69.598 -2.010 RESID 64 (T): H 7.576 7.576 8.322 -0.746 RESID 65 (R): N 123.493 123.493 119.051 4.442 RESID 65 (R): HA 4.296 4.296 4.252 0.044 RESID 65 (R): C 175.633 175.633 176.630 -0.997 RESID 65 (R): CA 55.331 55.331 56.639 -1.308 RESID 65 (R): CB 26.143 26.143 29.980 -3.837 RESID 65 (R): H 8.713 8.713 7.954 0.759 RESID 66 (V): N 117.974 117.974 122.385 -4.411 RESID 66 (V): HA 3.997 3.997 3.578 0.419 RESID 66 (V): C 174.215 174.215 177.657 -3.442 RESID 66 (V): CA 61.694 61.694 66.205 -4.511 RESID 66 (V): CB 28.041 28.041 30.659 -2.618 RESID 66 (V): H 7.987 7.987 8.250 -0.263 RESID 67 (A): N 123.016 123.016 122.007 1.009 RESID 67 (A): HA 4.000 4.000 3.428 0.572 RESID 67 (A): C 175.367 175.367 179.109 -3.742 RESID 67 (A): CA 52.120 52.120 55.046 -2.926 RESID 67 (A): CB 14.753 14.753 17.683 -2.930 RESID 67 (A): H 7.645 7.645 8.334 -0.689 RESID 68 (A): N 120.682 120.682 120.700 -0.018 RESID 68 (A): HA 4.179 4.179 3.924 0.255 RESID 68 (A): C 178.354 178.354 180.083 -1.729 RESID 68 (A): CA 52.149 52.149 54.933 -2.784 RESID 68 (A): CB 14.753 14.753 18.011 -3.258 RESID 68 (A): H 7.931 7.931 8.007 -0.076 RESID 69 (Q): N 119.129 119.129 119.235 -0.106 RESID 69 (Q): HA 4.276 4.276 3.846 0.430 RESID 69 (Q): C 175.430 175.430 178.343 -2.913 RESID 69 (Q): CA 55.273 55.273 58.994 -3.721 RESID 69 (Q): CB 25.130 25.130 28.521 -3.391 RESID 69 (Q): H 8.213 8.213 8.295 -0.082 RESID 70 (A): N 122.065 122.065 121.671 0.394 RESID 70 (A): HA 4.000 4.000 3.653 0.347 RESID 70 (A): C 176.734 176.734 178.670 -1.936 RESID 70 (A): CA 52.149 52.149 55.023 -2.874 RESID 70 (A): CB 14.753 14.753 17.634 -2.881 RESID 70 (A): H 8.397 8.397 8.394 0.003 RESID 71 (C): N 115.893 115.893 116.661 -0.768 RESID 71 (C): HA 4.053 4.053 4.032 0.021 RESID 71 (C): C 173.696 173.696 176.915 -3.219 RESID 71 (C): CA 60.451 60.451 62.060 -1.609 RESID 71 (C): CB 23.485 23.485 26.678 -3.193 RESID 71 (C): H 8.169 8.169 7.939 0.230 RESID 72 (A): N 122.868 122.868 123.557 -0.689 RESID 72 (A): HA 4.260 4.260 4.012 0.248 RESID 72 (A): C 177.886 177.886 179.320 -1.434 RESID 72 (A): CA 52.033 52.033 55.546 -3.513 RESID 72 (A): CB 14.753 14.753 18.104 -3.351 RESID 72 (A): H 7.742 7.742 8.265 -0.523 RESID 73 (V): N 118.066 118.066 116.669 1.397 RESID 73 (V): HA 3.776 3.776 3.643 0.133 RESID 73 (V): C 175.696 175.696 178.133 -2.437 RESID 73 (V): CA 62.649 62.649 65.490 -2.841 RESID 73 (V): CB 28.104 28.104 30.125 -2.021 RESID 73 (V): H 8.050 8.050 8.295 -0.245 RESID 74 (G): N 109.146 109.146 107.765 1.381 RESID 74 (G): C 171.962 171.962 175.257 -3.295 RESID 74 (G): CA 44.570 44.570 47.083 -2.513 RESID 74 (G): H 8.648 8.648 8.021 0.627 RESID 75 (A): N 123.035 123.035 125.030 -1.995 RESID 75 (A): HA 4.089 4.089 3.952 0.137 RESID 75 (A): C 178.253 178.253 178.637 -0.384 RESID 75 (A): CA 52.438 52.438 54.914 -2.476 RESID 75 (A): CB 14.690 14.690 18.540 -3.850 RESID 75 (A): H 8.213 8.213 7.794 0.419 RESID 76 (I): N 120.121 120.121 119.994 0.127 RESID 76 (I): HA 3.829 3.829 3.571 0.258 RESID 76 (I): C 176.506 176.506 177.989 -1.483 RESID 76 (I): CA 61.318 61.318 64.662 -3.344 RESID 76 (I): CB 34.368 34.368 37.684 -3.316 RESID 76 (I): H 7.523 7.523 7.990 -0.467 RESID 77 (M): N 120.468 120.468 118.754 1.714 RESID 77 (M): HA 4.116 4.116 3.998 0.118 RESID 77 (M): C 175.038 175.038 178.337 -3.299 RESID 77 (M): CA 56.314 56.314 59.715 -3.401 RESID 77 (M): CB 34.242 34.242 32.537 1.705 RESID 77 (M): H 8.239 8.239 8.201 0.038 RESID 78 (L): N 119.389 119.389 119.649 -0.260 RESID 78 (L): HA 3.964 3.964 3.751 0.213 RESID 78 (L): C 176.202 176.202 179.079 -2.877 RESID 78 (L): CA 54.868 54.868 58.249 -3.381 RESID 78 (L): CB 37.785 37.785 41.503 -3.718 RESID 78 (L): H 8.571 8.571 8.358 0.213 RESID 79 (G): N 105.857 105.857 104.930 0.927 RESID 79 (G): C 173.861 173.861 175.182 -1.321 RESID 79 (G): CA 44.252 44.252 47.166 -2.914 RESID 79 (G): H 8.006 8.006 8.298 -0.292 RESID 80 (A): N 125.631 125.631 125.726 -0.095 RESID 80 (A): HA 4.295 4.295 4.057 0.238 RESID 80 (A): C 177.544 177.544 179.521 -1.977 RESID 80 (A): CA 52.004 52.004 55.106 -3.102 RESID 80 (A): CB 14.690 14.690 18.414 -3.724 RESID 80 (A): H 7.971 7.971 7.370 0.601 RESID 81 (V): N 118.858 118.858 116.232 2.626 RESID 81 (V): HA 3.740 3.740 3.588 0.152 RESID 81 (V): C 174.974 174.974 177.775 -2.801 RESID 81 (V): CA 63.314 63.314 66.385 -3.071 RESID 81 (V): CB 27.788 27.788 31.305 -3.517 RESID 81 (V): H 8.206 8.206 8.299 -0.093 RESID 82 (Y): N 121.151 121.151 120.056 1.095 RESID 82 (Y): HA 4.277 4.277 4.204 0.073 RESID 82 (Y): C 176.038 176.038 178.812 -2.774 RESID 82 (Y): CA 58.802 58.802 60.820 -2.018 RESID 82 (Y): CB 34.432 34.432 37.632 -3.200 RESID 82 (Y): H 8.614 8.614 8.232 0.382 RESID 83 (T): N 118.253 118.253 115.769 2.484 RESID 83 (T): HA 4.340 4.340 3.965 0.375 RESID 83 (T): CA 63.980 63.980 67.211 -3.231 RESID 83 (T): CB 65.437 65.437 68.828 -3.391 RESID 83 (T): H 8.361 8.361 8.558 -0.197 RESID 84 (M): N 121.616 121.616 122.255 -0.639 RESID 84 (M): C 175.949 175.949 177.967 -2.018 RESID 84 (M): CA 56.603 56.603 59.224 -2.621 RESID 84 (M): CB 29.180 29.180 32.518 -3.338 RESID 84 (M): H 8.053 8.053 8.480 -0.427 RESID 85 (Y): N 120.690 120.690 119.015 1.675 RESID 85 (Y): HA 4.170 4.170 4.031 0.139 RESID 85 (Y): C 173.709 173.709 176.548 -2.839 RESID 85 (Y): CA 58.484 58.484 60.962 -2.478 RESID 85 (Y): CB 34.938 34.938 38.216 -3.278 RESID 85 (Y): H 8.543 8.543 8.609 -0.066 RESID 86 (S): N 115.536 115.536 113.804 1.732 RESID 86 (S): HA 3.802 3.802 4.272 -0.470 RESID 86 (S): C 174.709 174.709 176.473 -1.764 RESID 86 (S): CA 58.542 58.542 61.464 -2.922 RESID 86 (S): CB 59.243 59.243 63.775 -4.532 RESID 86 (S): H 8.422 8.422 7.958 0.464 RESID 87 (D): N 121.132 121.132 122.880 -1.748 RESID 87 (D): HA 4.349 4.349 4.401 -0.052 RESID 87 (D): C 175.177 175.177 178.048 -2.871 RESID 87 (D): CA 53.769 53.769 56.902 -3.133 RESID 87 (D): CB 36.330 36.330 40.614 -4.284 RESID 87 (D): H 8.295 8.295 8.563 -0.268 RESID 88 (Y): N 122.430 122.430 119.782 2.648 RESID 88 (Y): HA 4.116 4.116 4.148 -0.032 RESID 88 (Y): C 174.772 174.772 176.743 -1.971 RESID 88 (Y): CA 58.542 58.542 60.012 -1.470 RESID 88 (Y): CB 35.128 35.128 38.241 -3.113 RESID 88 (Y): H 7.919 7.919 8.096 -0.177 RESID 89 (V): N 118.321 118.321 120.691 -2.370 RESID 89 (V): HA 3.426 3.426 3.702 -0.276 RESID 89 (V): C 176.101 176.101 176.183 -0.082 RESID 89 (V): CA 62.794 62.794 65.108 -2.314 RESID 89 (V): CB 27.851 27.851 32.181 -4.330 RESID 89 (V): H 8.121 8.121 7.955 0.166 RESID 90 (K): N 120.272 120.272 118.221 2.051 RESID 90 (K): HA 4.009 4.009 3.982 0.027 RESID 90 (K): C 176.126 176.126 175.530 0.596 RESID 90 (K): CA 55.851 55.851 57.387 -1.536 RESID 90 (K): CB 28.610 28.610 30.872 -2.261 RESID 90 (K): H 7.708 7.708 8.359 -0.651 RESID 91 (R): N 119.904 119.904 120.548 -0.644 RESID 91 (R): HA 4.028 4.028 4.446 -0.418 RESID 91 (R): C 175.544 175.544 175.370 0.174 RESID 91 (R): CA 55.186 55.186 55.855 -0.669 RESID 91 (R): CB 26.269 26.269 31.205 -4.936 RESID 91 (R): H 7.685 7.685 8.483 -0.798 RESID 92 (M): N 118.654 118.654 120.633 -1.979 RESID 92 (M): HA 4.248 4.248 4.122 0.126 RESID 92 (M): C 174.810 174.810 174.947 -0.137 RESID 92 (M): CA 53.508 53.508 56.028 -2.520 RESID 92 (M): CB 26.016 26.016 32.730 -6.714 RESID 92 (M): H 7.790 7.790 8.128 -0.338 RESID 93 (A): N 122.890 122.890 126.160 -3.270 RESID 93 (A): HA 4.211 4.211 4.059 0.152 RESID 93 (A): C 175.633 175.633 176.050 -0.417 RESID 93 (A): CA 49.922 49.922 52.283 -2.361 RESID 93 (A): CB 15.259 15.259 19.002 -3.743 RESID 93 (A): H 7.648 7.648 8.496 -0.848 RESID 94 (Q): N 119.315 119.315 120.392 -1.077 RESID 94 (Q): HA 4.199 4.199 4.272 -0.073 RESID 94 (Q): C 173.676 173.676 176.905 -3.229 RESID 94 (Q): CA 53.364 53.364 57.065 -3.701 RESID 94 (Q): CB 25.890 25.890 28.942 -3.052 RESID 94 (Q): H 7.887 7.887 8.763 -0.876 RESID 95 (D): N 121.546 121.546 119.994 1.552 RESID 95 (D): HA 4.560 4.560 4.480 0.080 RESID 95 (D): CA 51.484 51.484 55.481 -3.997 RESID 95 (D): CB 37.722 37.722 40.817 -3.095 RESID 95 (D): H 8.199 8.199 8.385 -0.186 RESID 96 (A): N 125.033 125.033 120.550 4.483 RESID 96 (A): HA 4.255 4.255 4.155 0.100 RESID 96 (A): C 175.645 175.645 176.706 -1.061 RESID 96 (A): CA 49.777 49.777 52.040 -2.263 RESID 96 (A): CB 15.576 15.576 18.983 -3.407 RESID 96 (A): H 8.062 8.062 7.832 0.230 RESID 97 (G): N 108.048 108.048 108.363 -0.315 RESID 97 (G): C 171.418 171.418 174.838 -3.420 RESID 97 (G): CA 42.140 42.140 46.422 -4.282 RESID 97 (G): H 8.196 8.196 9.343 -1.147 RESID 98 (E): N 121.445 121.445 119.447 1.998 RESID 98 (E): HA 4.265 4.265 4.162 0.103 RESID 98 (E): C 172.987 172.987 176.837 -3.850 RESID 98 (E): CA 53.277 53.277 56.651 -3.374 RESID 98 (E): CB 26.396 26.396 29.444 -3.048 RESID 98 (E): H 8.086 8.086 8.652 -0.566 N HA C CA CB H RESID 3 (A): -2.152 ----- -2.388 -3.059 -3.612 -0.404 RESID 4 (N): 2.350 0.003 -2.694 -3.154 -3.093 0.009 RESID 5 (R): -0.771 -0.155 -3.117 -4.052 -3.639 -0.249 RESID 6 (R): 2.956 -0.346 -1.702 -3.957 -4.129 -0.114 RESID 7 (W): -5.901 -0.202 -3.595 -0.712 -3.333 -1.041 RESID 8 (W): -9.911 -0.170 -3.569 -2.585 -4.037 -1.418 RESID 9 (V): 1.560 -0.005 -3.374 -3.524 -2.486 -1.199 RESID 11 (P): ----- ----- ----- -1.857 -3.081 ----- RESID 12 (D): 0.148 0.234 -1.995 -4.712 -3.572 -0.356 RESID 13 (D): 0.786 -0.060 0.726 -3.539 -4.505 -0.307 RESID 14 (E): -0.471 -0.352 -0.911 -2.131 -4.243 -0.168 RESID 15 (D): -2.787 -0.206 -1.591 -1.494 -4.271 -0.080 RESID 16 (C): -2.869 0.072 ----- -4.096 -3.419 -0.580 RESID 17 (V): 10.666 -0.593 -0.922 -0.787 -4.633 0.658 RESID 18 (S): 1.628 -0.257 ----- -0.328 -4.442 0.543 RESID 19 (E): 1.097 -0.039 -2.892 -3.845 -4.144 -1.115 RESID 20 (K): -1.389 -0.203 -4.941 -3.122 -3.138 0.139 RESID 21 (L): -1.271 0.028 ----- -3.622 -3.533 -0.025 RESID 22 (L): 0.108 0.085 ----- -3.643 -3.925 -0.319 RESID 23 (R): 2.328 0.012 -3.098 -2.801 -3.966 0.068 RESID 24 (K): 0.961 0.030 -1.996 -4.051 -4.326 -0.061 RESID 25 (T): -3.518 -0.412 -0.103 -0.824 -3.450 -0.205 RESID 26 (R): -5.855 -0.218 -0.348 -2.331 -4.130 -0.912 RESID 27 (E): -4.973 -0.099 -1.975 -3.177 -3.887 -0.852 RESID 28 (S): -1.720 0.006 -2.373 -4.312 -2.732 -0.492 RESID 29 (P): ----- -0.166 ----- -2.042 -3.018 ----- RESID 30 (L): 2.414 -0.371 ----- -4.375 -2.237 -0.358 RESID 31 (V): -4.146 0.335 -4.149 -10.139 -0.250 -1.137 RESID 32 (P): ----- 0.177 ----- -5.718 -3.568 ----- RESID 33 (I): 2.525 0.327 -5.335 -4.961 -3.071 0.269 RESID 34 (G): 4.042 ----- -2.759 -3.813 ----- -0.082 RESID 35 (L): -0.779 0.370 -3.298 -3.761 -3.030 0.158 RESID 36 (G): 1.021 ----- -3.495 -3.066 ----- -0.063 RESID 37 (G): 0.650 ----- -2.698 -2.542 ----- -0.061 RESID 38 (C): -1.513 0.014 -2.004 -3.434 -4.523 0.128 RESID 39 (L): -0.903 0.320 -3.401 -3.448 -4.250 -0.116 RESID 40 (V): 0.585 0.127 -3.111 -3.112 -3.801 -0.285 RESID 41 (V): -1.073 0.041 -1.565 -4.133 -3.548 -0.255 RESID 42 (A): 1.286 0.260 -2.645 -3.050 -2.876 -0.192 RESID 43 (A): -1.667 0.059 -3.047 -2.725 -3.030 0.654 RESID 44 (Y): -0.487 0.147 -3.370 -3.573 -3.186 0.358 RESID 45 (R): -0.307 -0.088 -2.352 -3.443 -3.806 0.117 RESID 46 (I): 0.349 0.114 -2.957 -4.250 -3.840 -0.367 RESID 47 (Y): 2.153 0.024 -1.949 -3.018 -3.398 0.167 RESID 48 (R): 0.435 -0.435 -2.361 -3.987 -4.591 0.041 RESID 49 (L): 1.346 0.063 -1.617 -3.677 -3.178 -0.243 RESID 50 (R): -0.814 0.048 -1.313 -3.694 -4.260 -0.345 RESID 51 (S): 0.262 0.134 -0.952 -2.913 -3.651 -0.533 RESID 52 (R): 0.377 -0.260 -1.739 -2.126 -6.368 -0.525 RESID 53 (G): -2.370 ----- -2.750 -3.058 ----- -0.416 RESID 54 (S): 0.323 -0.211 -2.719 -3.827 -3.816 -0.859 RESID 55 (T): 2.675 -0.198 -1.794 -3.169 -3.175 -0.273 RESID 56 (K): 3.038 -0.274 -1.575 -1.818 -4.441 0.205 RESID 57 (M): 2.280 0.108 -1.730 -3.345 -1.605 -0.633 RESID 58 (S): 0.188 -0.233 -1.940 -2.753 -5.322 -0.472 RESID 59 (I): 3.345 0.024 -1.547 -3.854 -3.373 -0.561 RESID 60 (H): 2.566 -0.275 -3.402 -3.936 -4.526 -0.534 RESID 61 (L): -3.931 -0.102 ----- -2.402 -1.607 -0.593 RESID 62 (I): -0.952 0.038 ----- -2.298 -1.333 -0.929 RESID 63 (H): -7.586 0.425 ----- -4.815 -5.289 -0.471 RESID 64 (T): -9.472 0.091 1.125 -3.896 -2.010 -0.746 RESID 65 (R): 4.442 0.044 -0.997 -1.308 -3.837 0.759 RESID 66 (V): -4.411 0.419 -3.442 -4.511 -2.618 -0.263 RESID 67 (A): 1.009 0.572 -3.742 -2.926 -2.930 -0.689 RESID 68 (A): -0.018 0.255 -1.729 -2.784 -3.258 -0.076 RESID 69 (Q): -0.106 0.430 -2.913 -3.721 -3.391 -0.082 RESID 70 (A): 0.394 0.347 -1.936 -2.874 -2.881 0.003 RESID 71 (C): -0.768 0.021 -3.219 -1.609 -3.193 0.230 RESID 72 (A): -0.689 0.248 -1.434 -3.513 -3.351 -0.523 RESID 73 (V): 1.397 0.133 -2.437 -2.841 -2.021 -0.245 RESID 74 (G): 1.381 ----- -3.295 -2.513 ----- 0.627 RESID 75 (A): -1.995 0.137 -0.384 -2.476 -3.850 0.419 RESID 76 (I): 0.127 0.258 -1.483 -3.344 -3.316 -0.467 RESID 77 (M): 1.714 0.118 -3.299 -3.401 1.705 0.038 RESID 78 (L): -0.260 0.213 -2.877 -3.381 -3.718 0.213 RESID 79 (G): 0.927 ----- -1.321 -2.914 ----- -0.292 RESID 80 (A): -0.095 0.238 -1.977 -3.102 -3.724 0.601 RESID 81 (V): 2.626 0.152 -2.801 -3.071 -3.517 -0.093 RESID 82 (Y): 1.095 0.073 -2.774 -2.018 -3.200 0.382 RESID 83 (T): 2.484 0.375 ----- -3.231 -3.391 -0.197 RESID 84 (M): -0.639 ----- -2.018 -2.621 -3.338 -0.427 RESID 85 (Y): 1.675 0.139 -2.839 -2.478 -3.278 -0.066 RESID 86 (S): 1.732 -0.470 -1.764 -2.922 -4.532 0.464 RESID 87 (D): -1.748 -0.052 -2.871 -3.133 -4.284 -0.268 RESID 88 (Y): 2.648 -0.032 -1.971 -1.470 -3.113 -0.177 RESID 89 (V): -2.370 -0.276 -0.082 -2.314 -4.330 0.166 RESID 90 (K): 2.051 0.027 0.596 -1.536 -2.261 -0.651 RESID 91 (R): -0.644 -0.418 0.174 -0.669 -4.936 -0.798 RESID 92 (M): -1.979 0.126 -0.137 -2.520 -6.714 -0.338 RESID 93 (A): -3.270 0.152 -0.417 -2.361 -3.743 -0.848 RESID 94 (Q): -1.077 -0.073 -3.229 -3.701 -3.052 -0.876 RESID 95 (D): 1.552 0.080 ----- -3.997 -3.095 -0.186 RESID 96 (A): 4.483 0.100 -1.061 -2.263 -3.407 0.230 RESID 97 (G): -0.315 ----- -3.420 -4.282 ----- -1.147 RESID 98 (E): 1.998 0.103 -3.850 -3.374 -3.048 -0.566 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 93 Average Difference: 0.129 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 100 Average Difference: -0.019 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 2.524 ppm Count: 83 Average Difference: 2.206 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 3.355 ppm Count: 96 Average Difference: 3.124 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 3.665 ppm Count: 89 Average Difference: 3.498 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 93 Average Difference: 0.250 +/- 0.458 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 118.626 -2.392 RESID 2 (S): HA 4.828 4.828 4.707 0.121 RESID 2 (S): C 171.696 171.696 174.176 -2.480 RESID 2 (S): CA 55.273 55.273 57.618 -2.345 RESID 2 (S): CB 60.624 60.624 62.941 -2.317 RESID 2 (S): H 7.958 7.958 8.518 -0.560 RESID 3 (A): N 125.895 125.895 127.152 -1.257 RESID 3 (A): C 174.633 174.633 177.170 -2.537 RESID 3 (A): CA 49.719 49.719 52.433 -2.714 RESID 3 (A): CB 15.512 15.512 19.231 -3.719 RESID 3 (A): H 8.273 8.273 8.369 -0.096 RESID 4 (N): N 118.166 118.166 123.574 -5.408 RESID 4 (N): HA 4.600 4.600 4.566 0.034 RESID 4 (N): C 172.089 172.089 175.203 -3.114 RESID 4 (N): CA 50.269 50.269 53.301 -3.032 RESID 4 (N): CB 35.571 35.571 37.357 -1.786 RESID 4 (N): H 8.307 8.307 8.542 -0.235 RESID 5 (R): N 121.553 121.553 121.883 -0.330 RESID 5 (R): HA 4.169 4.169 4.084 0.085 RESID 5 (R): C 173.013 173.013 175.628 -2.615 RESID 5 (R): CA 52.814 52.814 56.646 -3.832 RESID 5 (R): CB 27.218 27.218 30.300 -3.082 RESID 5 (R): H 8.058 8.058 8.082 -0.024 RESID 6 (R): N 122.689 122.689 121.530 1.159 RESID 6 (R): HA 3.941 3.941 4.136 -0.195 RESID 6 (R): C 173.392 173.392 176.614 -3.222 RESID 6 (R): CA 52.265 52.265 56.882 -4.617 RESID 6 (R): CB 26.206 26.206 30.588 -4.382 RESID 6 (R): H 8.122 8.122 8.643 -0.521 RESID 7 (W): N 120.901 120.901 117.587 3.314 RESID 7 (W): HA 4.418 4.418 4.269 0.149 RESID 7 (W): C 172.557 172.557 177.422 -4.865 RESID 7 (W): CA 54.521 54.521 57.977 -3.456 RESID 7 (W): CB 26.079 26.079 28.164 -2.085 RESID 7 (W): H 7.585 7.585 8.274 -0.689 RESID 8 (W): N 118.192 118.192 117.664 0.528 RESID 8 (W): HA 4.451 4.451 4.155 0.296 RESID 8 (W): C 171.456 171.456 176.318 -4.862 RESID 8 (W): CA 53.942 53.942 58.693 -4.751 RESID 8 (W): CB 25.510 25.510 28.827 -3.317 RESID 8 (W): H 6.811 6.811 8.346 -1.535 RESID 9 (V): N 122.005 122.005 120.131 1.874 RESID 9 (V): HA 4.152 4.152 3.943 0.209 RESID 9 (V): C 170.671 170.671 173.696 -3.025 RESID 9 (V): CA 56.083 56.083 62.910 -6.827 RESID 9 (V): CB 29.180 29.180 32.048 -2.868 RESID 9 (V): H 6.949 6.949 8.383 -1.434 RESID 11 (P): CA 60.332 60.332 62.202 -1.870 RESID 11 (P): CB 29.383 29.383 32.266 -2.883 RESID 12 (D): N 119.443 119.443 118.897 0.546 RESID 12 (D): HA 4.524 4.524 4.508 0.016 RESID 12 (D): C 174.215 174.215 176.479 -2.264 RESID 12 (D): CA 51.426 51.426 55.847 -4.421 RESID 12 (D): CB 37.279 37.279 40.978 -3.699 RESID 12 (D): H 8.241 8.241 8.390 -0.149 RESID 13 (D): N 119.369 119.369 117.982 1.387 RESID 13 (D): HA 4.580 4.580 4.624 -0.044 RESID 13 (D): C 175.379 175.379 174.220 1.159 RESID 13 (D): CA 51.107 51.107 54.230 -3.123 RESID 13 (D): CB 37.342 37.342 41.198 -3.856 RESID 13 (D): H 7.980 7.980 7.880 0.100 RESID 14 (E): N 121.036 121.036 121.381 -0.345 RESID 14 (E): HA 4.160 4.160 4.045 0.115 RESID 14 (E): C 173.633 173.633 174.950 -1.317 RESID 14 (E): CA 54.116 54.116 56.887 -2.771 RESID 14 (E): CB 26.206 26.206 30.146 -3.940 RESID 14 (E): H 8.197 8.197 8.285 -0.088 RESID 15 (D): N 120.130 120.130 123.314 -3.184 RESID 15 (D): HA 4.642 4.642 4.832 -0.190 RESID 15 (D): C 173.595 173.595 175.473 -1.878 RESID 15 (D): CA 51.455 51.455 53.565 -2.110 RESID 15 (D): CB 37.469 37.469 40.487 -3.018 RESID 15 (D): H 8.308 8.308 8.611 -0.303 RESID 16 (C): N 118.700 118.700 123.176 -4.476 RESID 16 (C): HA 4.451 4.451 4.675 -0.224 RESID 16 (C): CA 55.736 55.736 59.167 -3.431 RESID 16 (C): CB 24.687 24.687 29.864 -5.177 RESID 16 (C): H 7.968 7.968 8.626 -0.658 RESID 17 (V): N 123.275 123.275 119.663 3.612 RESID 17 (V): HA 3.728 3.728 4.173 -0.445 RESID 17 (V): C 174.430 174.430 175.385 -0.955 RESID 17 (V): CA 62.504 62.504 62.917 -0.413 RESID 17 (V): CB 28.231 28.231 32.162 -3.931 RESID 17 (V): H 8.550 8.550 8.145 0.405 RESID 18 (S): N 116.499 116.499 114.235 2.264 RESID 18 (S): HA 3.822 3.822 4.144 -0.322 RESID 18 (S): CA 58.484 58.484 59.137 -0.653 RESID 18 (S): CB 59.109 59.109 63.404 -4.295 RESID 18 (S): H 8.447 8.447 8.039 0.408 RESID 19 (E): N 121.940 121.940 122.541 -0.601 RESID 19 (E): HA 4.010 4.010 3.970 0.040 RESID 19 (E): C 175.544 175.544 178.578 -3.034 RESID 19 (E): CA 55.620 55.620 59.707 -4.087 RESID 19 (E): CB 25.447 25.447 29.347 -3.900 RESID 19 (E): H 7.686 7.686 9.014 -1.328 RESID 20 (K): N 119.855 119.855 120.823 -0.968 RESID 20 (K): HA 3.920 3.920 4.088 -0.168 RESID 20 (K): C 173.696 173.696 178.706 -5.010 RESID 20 (K): CA 56.054 56.054 59.285 -3.231 RESID 20 (K): CB 28.927 28.927 32.184 -3.257 RESID 20 (K): H 7.898 7.898 7.677 0.221 RESID 21 (L): N 119.542 119.542 121.760 -2.218 RESID 21 (L): HA 4.041 4.041 4.091 -0.050 RESID 21 (L): CA 54.347 54.347 57.761 -3.414 RESID 21 (L): CB 38.418 38.418 41.358 -2.940 RESID 21 (L): H 8.056 8.056 8.173 -0.117 RESID 22 (L): N 120.384 120.384 119.767 0.617 RESID 22 (L): HA 4.050 4.050 3.908 0.142 RESID 22 (L): CA 54.347 54.347 57.881 -3.534 RESID 22 (L): CB 37.912 37.912 41.043 -3.131 RESID 22 (L): H 8.097 8.097 8.485 -0.388 RESID 23 (R): N 119.486 119.486 117.185 2.301 RESID 23 (R): HA 3.995 3.995 4.014 -0.019 RESID 23 (R): C 175.443 175.443 178.010 -2.567 RESID 23 (R): CA 55.822 55.822 58.721 -2.899 RESID 23 (R): CB 26.332 26.332 30.445 -4.112 RESID 23 (R): H 8.032 8.032 8.044 -0.012 RESID 24 (K): N 119.009 119.009 117.481 1.528 RESID 24 (K): HA 4.140 4.140 4.118 0.022 RESID 24 (K): C 175.633 175.633 177.539 -1.906 RESID 24 (K): CA 54.723 54.723 58.306 -3.583 RESID 24 (K): CB 28.610 28.610 32.582 -3.972 RESID 24 (K): H 7.860 7.860 7.970 -0.110 RESID 25 (T): N 112.776 112.776 114.380 -1.604 RESID 25 (T): HA 4.005 4.005 4.244 -0.239 RESID 25 (T): C 172.646 172.646 173.248 -0.602 RESID 25 (T): CA 61.810 61.810 64.610 -2.800 RESID 25 (T): CB 65.753 65.753 69.491 -3.738 RESID 25 (T): H 7.867 7.867 7.757 0.110 RESID 26 (R): N 119.996 119.996 122.670 -2.674 RESID 26 (R): HA 4.147 4.147 4.417 -0.270 RESID 26 (R): C 174.278 174.278 174.953 -0.675 RESID 26 (R): CA 54.347 54.347 56.300 -1.953 RESID 26 (R): CB 27.028 27.028 30.971 -3.943 RESID 26 (R): H 7.765 7.765 8.629 -0.864 RESID 27 (E): N 118.067 118.067 121.938 -3.871 RESID 27 (E): HA 4.287 4.287 4.009 0.278 RESID 27 (E): C 173.582 173.582 175.193 -1.611 RESID 27 (E): CA 53.364 53.364 57.465 -4.101 RESID 27 (E): CB 26.206 26.206 30.182 -3.976 RESID 27 (E): H 7.764 7.764 8.435 -0.671 RESID 28 (S): N 115.900 115.900 115.274 0.626 RESID 28 (S): HA 4.740 4.740 4.328 0.412 RESID 28 (S): C 170.481 170.481 172.349 -1.868 RESID 28 (S): CA 53.132 53.132 58.417 -5.285 RESID 28 (S): CB 60.624 60.624 63.528 -2.904 RESID 28 (S): H 7.630 7.630 8.406 -0.776 RESID 29 (P): HA 4.536 4.536 4.633 -0.097 RESID 29 (P): CA 60.291 60.291 62.342 -2.050 RESID 29 (P): CB 29.447 29.447 32.562 -3.115 RESID 30 (L): N 120.365 120.365 119.282 1.083 RESID 30 (L): HA 4.209 4.209 4.483 -0.274 RESID 30 (L): CA 52.756 52.756 55.923 -3.167 RESID 30 (L): CB 38.924 38.924 42.547 -3.623 RESID 30 (L): H 8.034 8.034 8.438 -0.404 RESID 31 (V): N 117.988 117.988 121.077 -3.089 RESID 31 (V): HA 4.233 4.233 3.705 0.528 RESID 31 (V): C 171.899 171.899 175.431 -3.532 RESID 31 (V): CA 57.587 57.587 68.649 -11.062 RESID 31 (V): CB 28.710 28.710 29.798 -1.088 RESID 31 (V): H 7.499 7.499 8.636 -1.137 RESID 32 (P): HA 4.537 4.537 4.335 0.202 RESID 32 (P): CA 60.096 60.096 65.665 -5.569 RESID 32 (P): CB 27.750 27.750 31.112 -3.362 RESID 33 (I): N 121.507 121.507 119.054 2.453 RESID 33 (I): HA 3.919 3.919 3.651 0.268 RESID 33 (I): C 173.025 173.025 178.518 -5.493 RESID 33 (I): CA 59.872 59.872 63.615 -3.743 RESID 33 (I): CB 34.495 34.495 36.591 -2.096 RESID 33 (I): H 7.982 7.982 8.109 -0.127 RESID 34 (G): N 111.381 111.381 106.782 4.599 RESID 34 (G): C 172.987 172.987 176.064 -3.077 RESID 34 (G): CA 43.008 43.008 46.923 -3.915 RESID 34 (G): H 8.540 8.540 8.643 -0.103 RESID 35 (L): N 122.626 122.626 123.198 -0.572 RESID 35 (L): HA 4.249 4.249 3.920 0.329 RESID 35 (L): C 175.637 175.637 178.810 -3.173 RESID 35 (L): CA 54.232 54.232 57.689 -3.457 RESID 35 (L): CB 38.608 38.608 41.490 -2.882 RESID 35 (L): H 7.964 7.964 7.620 0.344 RESID 36 (G): N 106.708 106.708 106.405 0.303 RESID 36 (G): C 172.647 172.647 176.219 -3.572 RESID 36 (G): CA 44.426 44.426 47.397 -2.970 RESID 36 (G): H 8.521 8.521 8.507 0.014 RESID 37 (G): N 108.586 108.586 107.987 0.599 RESID 37 (G): C 173.291 173.291 175.548 -2.257 RESID 37 (G): CA 44.136 44.136 46.655 -2.519 RESID 37 (G): H 8.270 8.270 8.407 -0.137 RESID 38 (C): N 119.678 119.678 120.300 -0.622 RESID 38 (C): HA 4.244 4.244 4.174 0.070 RESID 38 (C): C 174.215 174.215 176.241 -2.026 RESID 38 (C): CA 59.236 59.236 62.957 -3.721 RESID 38 (C): CB 23.359 23.359 28.104 -4.745 RESID 38 (C): H 7.836 7.836 7.901 -0.065 RESID 39 (L): N 120.798 120.798 121.475 -0.677 RESID 39 (L): HA 4.113 4.113 4.072 0.041 RESID 39 (L): C 175.506 175.506 179.001 -3.495 RESID 39 (L): CA 54.868 54.868 57.890 -3.022 RESID 39 (L): CB 37.849 37.849 41.398 -3.549 RESID 39 (L): H 7.999 7.999 8.103 -0.104 RESID 40 (V): N 118.510 118.510 119.917 -1.407 RESID 40 (V): HA 3.596 3.596 3.657 -0.061 RESID 40 (V): C 174.544 174.544 177.613 -3.069 RESID 40 (V): CA 63.719 63.719 67.298 -3.579 RESID 40 (V): CB 27.914 27.914 31.937 -4.023 RESID 40 (V): H 7.803 7.803 8.022 -0.219 RESID 41 (V): N 119.131 119.131 119.733 -0.602 RESID 41 (V): HA 3.692 3.692 3.517 0.175 RESID 41 (V): C 175.924 175.924 177.362 -1.438 RESID 41 (V): CA 63.459 63.459 66.576 -3.117 RESID 41 (V): CB 28.041 28.041 31.744 -3.703 RESID 41 (V): H 7.624 7.624 8.076 -0.452 RESID 42 (A): N 122.172 122.172 121.276 0.896 RESID 42 (A): HA 4.105 4.105 3.978 0.127 RESID 42 (A): C 176.582 176.582 178.557 -1.975 RESID 42 (A): CA 52.265 52.265 55.347 -3.082 RESID 42 (A): CB 14.880 14.880 18.089 -3.209 RESID 42 (A): H 8.008 8.008 8.504 -0.496 RESID 43 (A): N 119.990 119.990 122.615 -2.625 RESID 43 (A): HA 3.991 3.991 4.090 -0.099 RESID 43 (A): C 176.455 176.455 179.334 -2.879 RESID 43 (A): CA 52.293 52.293 54.982 -2.689 RESID 43 (A): CB 14.880 14.880 18.060 -3.180 RESID 43 (A): H 8.400 8.400 7.705 0.695 RESID 44 (Y): N 118.221 118.221 119.910 -1.689 RESID 44 (Y): HA 4.219 4.219 4.052 0.167 RESID 44 (Y): C 175.177 175.177 177.797 -2.620 RESID 44 (Y): CA 58.281 58.281 62.050 -3.769 RESID 44 (Y): CB 34.622 34.622 38.694 -4.072 RESID 44 (Y): H 8.345 8.345 8.716 -0.371 RESID 45 (R): N 119.104 119.104 120.053 -0.949 RESID 45 (R): HA 3.833 3.833 3.965 -0.132 RESID 45 (R): C 176.531 176.531 178.724 -2.193 RESID 45 (R): CA 56.430 56.430 60.165 -3.735 RESID 45 (R): CB 26.206 26.206 30.172 -3.966 RESID 45 (R): H 8.275 8.275 8.082 0.193 RESID 46 (I): N 119.719 119.719 119.821 -0.102 RESID 46 (I): HA 3.701 3.701 3.616 0.085 RESID 46 (I): C 174.873 174.873 177.864 -2.991 RESID 46 (I): CA 61.434 61.434 65.912 -4.478 RESID 46 (I): CB 33.862 33.862 37.843 -3.981 RESID 46 (I): H 8.119 8.119 8.579 -0.460 RESID 47 (Y): N 121.419 121.419 119.050 2.369 RESID 47 (Y): HA 3.982 3.982 3.901 0.081 RESID 47 (Y): C 175.544 175.544 177.983 -2.439 RESID 47 (Y): CA 58.599 58.599 62.122 -3.523 RESID 47 (Y): CB 34.875 34.875 37.781 -2.906 RESID 47 (Y): H 8.383 8.383 8.159 0.224 RESID 48 (R): N 118.278 118.278 117.710 0.568 RESID 48 (R): HA 3.692 3.692 3.902 -0.210 RESID 48 (R): C 175.671 175.671 178.377 -2.706 RESID 48 (R): CA 54.955 54.955 58.534 -3.579 RESID 48 (R): CB 25.953 25.953 29.876 -3.923 RESID 48 (R): H 8.074 8.074 7.851 0.223 RESID 49 (L): N 120.350 120.350 120.512 -0.162 RESID 49 (L): HA 4.148 4.148 3.988 0.160 RESID 49 (L): C 175.772 175.772 178.864 -3.092 RESID 49 (L): CA 53.508 53.508 57.571 -4.062 RESID 49 (L): CB 38.481 38.481 41.497 -3.016 RESID 49 (L): H 7.744 7.744 8.160 -0.416 RESID 50 (R): N 117.990 117.990 118.260 -0.270 RESID 50 (R): HA 4.154 4.154 3.948 0.206 RESID 50 (R): C 174.139 174.139 177.584 -3.445 RESID 50 (R): CA 54.058 54.058 58.525 -4.467 RESID 50 (R): CB 26.206 26.206 30.343 -4.137 RESID 50 (R): H 7.686 7.686 8.095 -0.409 RESID 51 (S): N 115.124 115.124 113.588 1.536 RESID 51 (S): HA 4.274 4.274 4.495 -0.221 RESID 51 (S): C 172.392 172.392 172.828 -0.436 RESID 51 (S): CA 56.112 56.112 57.705 -1.593 RESID 51 (S): CB 60.075 60.075 64.913 -4.838 RESID 51 (S): H 7.873 7.873 7.704 0.169 RESID 52 (R): N 122.132 122.132 125.926 -3.794 RESID 52 (R): HA 4.276 4.276 4.505 -0.229 RESID 52 (R): C 174.316 174.316 176.959 -2.643 RESID 52 (R): CA 53.422 53.422 55.286 -1.864 RESID 52 (R): CB 26.332 26.332 31.972 -5.640 RESID 52 (R): H 7.923 7.923 8.776 -0.853 RESID 53 (G): N 108.907 108.907 114.221 -5.314 RESID 53 (G): C 171.405 171.405 174.203 -2.798 RESID 53 (G): CA 42.459 42.459 45.782 -3.323 RESID 53 (G): H 8.142 8.142 8.387 -0.245 RESID 54 (S): N 115.609 115.609 113.041 2.568 RESID 54 (S): HA 4.470 4.470 4.401 0.069 RESID 54 (S): C 172.367 172.367 174.313 -1.946 RESID 54 (S): CA 55.504 55.504 58.499 -2.995 RESID 54 (S): CB 60.537 60.537 63.742 -3.205 RESID 54 (S): H 8.042 8.042 8.330 -0.288 RESID 55 (T): N 117.148 117.148 112.213 4.935 RESID 55 (T): HA 4.244 4.244 4.642 -0.398 RESID 55 (T): C 171.785 171.785 173.689 -1.904 RESID 55 (T): CA 59.612 59.612 62.570 -2.958 RESID 55 (T): CB 66.322 66.322 70.657 -4.335 RESID 55 (T): H 8.123 8.123 8.028 0.095 RESID 56 (K): N 123.462 123.462 121.629 1.833 RESID 56 (K): HA 4.244 4.244 4.371 -0.127 RESID 56 (K): C 173.848 173.848 174.850 -1.002 RESID 56 (K): CA 53.566 53.566 56.272 -2.706 RESID 56 (K): CB 29.117 29.117 34.503 -5.386 RESID 56 (K): H 8.184 8.184 7.697 0.487 RESID 57 (M): N 121.145 121.145 123.150 -2.005 RESID 57 (M): HA 4.425 4.425 4.226 0.199 RESID 57 (M): C 172.835 172.835 174.756 -1.921 RESID 57 (M): CA 52.930 52.930 55.578 -2.648 RESID 57 (M): CB 29.876 29.876 32.225 -2.349 RESID 57 (M): H 8.153 8.153 8.461 -0.308 RESID 58 (S): N 116.811 116.811 116.594 0.217 RESID 58 (S): HA 4.470 4.470 4.396 0.074 RESID 58 (S): C 171.620 171.620 176.078 -4.458 RESID 58 (S): CA 55.041 55.041 58.710 -3.669 RESID 58 (S): CB 60.653 60.653 63.932 -3.279 RESID 58 (S): H 7.895 7.895 8.023 -0.128 RESID 59 (I): N 122.346 122.346 123.720 -1.374 RESID 59 (I): HA 3.990 3.990 4.278 -0.288 RESID 59 (I): C 173.127 173.127 174.416 -1.289 RESID 59 (I): CA 58.542 58.542 61.370 -2.828 RESID 59 (I): CB 34.938 34.938 36.156 -1.218 RESID 59 (I): H 8.110 8.110 8.751 -0.641 RESID 60 (H): N 121.006 121.006 123.286 -2.280 RESID 60 (H): HA 4.014 4.014 4.858 -0.844 RESID 60 (H): C 172.443 172.443 173.809 -1.366 RESID 60 (H): CA 53.364 53.364 55.890 -2.526 RESID 60 (H): CB 25.510 25.510 30.237 -4.727 RESID 60 (H): H 8.235 8.235 8.066 0.169 RESID 61 (L): N 120.472 120.472 122.216 -1.744 RESID 61 (L): HA 4.189 4.189 4.756 -0.567 RESID 61 (L): CA 53.190 53.190 54.060 -0.870 RESID 61 (L): CB 38.864 38.864 42.475 -3.611 RESID 61 (L): H 8.045 8.045 8.148 -0.103 RESID 62 (I): N 117.281 117.281 121.572 -4.291 RESID 62 (I): HA 3.897 3.897 3.810 0.087 RESID 62 (I): CA 59.149 59.149 63.601 -4.452 RESID 62 (I): CB 34.432 34.432 38.739 -4.308 RESID 62 (I): H 7.555 7.555 8.429 -0.874 RESID 63 (H): N 119.488 119.488 116.430 3.058 RESID 63 (H): HA 4.637 4.637 4.654 -0.017 RESID 63 (H): CA 52.438 52.438 56.364 -3.926 RESID 63 (H): CB 25.130 25.130 29.670 -4.540 RESID 63 (H): H 8.179 8.179 8.386 -0.207 RESID 64 (T): N 112.132 112.132 113.497 -1.365 RESID 64 (T): HA 4.296 4.296 3.877 0.419 RESID 64 (T): C 175.063 175.063 175.602 -0.539 RESID 64 (T): CA 58.802 58.802 65.951 -7.149 RESID 64 (T): CB 67.588 67.588 67.473 0.115 RESID 64 (T): H 7.576 7.576 7.577 -0.001 RESID 65 (R): N 123.493 123.493 123.703 -0.210 RESID 65 (R): HA 4.296 4.296 4.360 -0.064 RESID 65 (R): C 175.633 175.633 176.244 -0.611 RESID 65 (R): CA 55.331 55.331 55.497 -0.166 RESID 65 (R): CB 26.143 26.143 29.664 -3.521 RESID 65 (R): H 8.713 8.713 8.472 0.241 RESID 66 (V): N 117.974 117.974 122.014 -4.040 RESID 66 (V): HA 3.997 3.997 3.738 0.259 RESID 66 (V): C 174.215 174.215 177.746 -3.531 RESID 66 (V): CA 61.694 61.694 65.916 -4.222 RESID 66 (V): CB 28.041 28.041 31.960 -3.919 RESID 66 (V): H 7.987 7.987 7.574 0.413 RESID 67 (A): N 123.016 123.016 122.362 0.654 RESID 67 (A): HA 4.000 4.000 4.032 -0.032 RESID 67 (A): C 175.367 175.367 179.447 -4.080 RESID 67 (A): CA 52.120 52.120 55.305 -3.185 RESID 67 (A): CB 14.753 14.753 18.089 -3.336 RESID 67 (A): H 7.645 7.645 8.660 -1.015 RESID 68 (A): N 120.682 120.682 119.988 0.694 RESID 68 (A): HA 4.179 4.179 3.948 0.231 RESID 68 (A): C 178.354 178.354 180.021 -1.667 RESID 68 (A): CA 52.149 52.149 54.974 -2.825 RESID 68 (A): CB 14.753 14.753 18.225 -3.472 RESID 68 (A): H 7.931 7.931 8.079 -0.148 RESID 69 (Q): N 119.129 119.129 119.267 -0.138 RESID 69 (Q): HA 4.276 4.276 3.910 0.366 RESID 69 (Q): C 175.430 175.430 178.453 -3.023 RESID 69 (Q): CA 55.273 55.273 58.837 -3.563 RESID 69 (Q): CB 25.130 25.130 28.596 -3.466 RESID 69 (Q): H 8.213 8.213 8.111 0.102 RESID 70 (A): N 122.065 122.065 122.014 0.051 RESID 70 (A): HA 4.000 4.000 3.737 0.263 RESID 70 (A): C 176.734 176.734 179.310 -2.576 RESID 70 (A): CA 52.149 52.149 54.838 -2.689 RESID 70 (A): CB 14.753 14.753 17.529 -2.776 RESID 70 (A): H 8.397 8.397 8.476 -0.079 RESID 71 (C): N 115.893 115.893 116.500 -0.607 RESID 71 (C): HA 4.053 4.053 4.008 0.045 RESID 71 (C): C 173.696 173.696 176.929 -3.233 RESID 71 (C): CA 60.451 60.451 64.046 -3.595 RESID 71 (C): CB 23.485 23.485 27.303 -3.818 RESID 71 (C): H 8.169 8.169 7.889 0.280 RESID 72 (A): N 122.868 122.868 123.356 -0.488 RESID 72 (A): HA 4.260 4.260 4.096 0.164 RESID 72 (A): C 177.886 177.886 179.180 -1.294 RESID 72 (A): CA 52.033 52.033 55.513 -3.480 RESID 72 (A): CB 14.753 14.753 18.097 -3.344 RESID 72 (A): H 7.742 7.742 8.258 -0.516 RESID 73 (V): N 118.066 118.066 115.884 2.182 RESID 73 (V): HA 3.776 3.776 3.592 0.184 RESID 73 (V): C 175.696 175.696 178.068 -2.372 RESID 73 (V): CA 62.649 62.649 65.787 -3.138 RESID 73 (V): CB 28.104 28.104 30.424 -2.320 RESID 73 (V): H 8.050 8.050 8.250 -0.200 RESID 74 (G): N 109.146 109.146 108.670 0.476 RESID 74 (G): C 171.962 171.962 175.315 -3.353 RESID 74 (G): CA 44.570 44.570 46.755 -2.185 RESID 74 (G): H 8.648 8.648 7.894 0.754 RESID 75 (A): N 123.035 123.035 125.349 -2.314 RESID 75 (A): HA 4.089 4.089 3.971 0.118 RESID 75 (A): C 178.253 178.253 179.291 -1.038 RESID 75 (A): CA 52.438 52.438 54.993 -2.555 RESID 75 (A): CB 14.690 14.690 18.285 -3.595 RESID 75 (A): H 8.213 8.213 8.167 0.046 RESID 76 (I): N 120.121 120.121 119.881 0.240 RESID 76 (I): HA 3.829 3.829 3.571 0.258 RESID 76 (I): C 176.506 176.506 177.570 -1.064 RESID 76 (I): CA 61.318 61.318 64.604 -3.286 RESID 76 (I): CB 34.368 34.368 38.020 -3.652 RESID 76 (I): H 7.523 7.523 8.112 -0.589 RESID 77 (M): N 120.468 120.468 118.651 1.817 RESID 77 (M): HA 4.116 4.116 3.923 0.193 RESID 77 (M): C 175.038 175.038 178.669 -3.631 RESID 77 (M): CA 56.314 56.314 59.749 -3.435 RESID 77 (M): CB 34.242 34.242 32.249 1.993 RESID 77 (M): H 8.239 8.239 7.903 0.336 RESID 78 (L): N 119.389 119.389 119.469 -0.080 RESID 78 (L): HA 3.964 3.964 3.899 0.065 RESID 78 (L): C 176.202 176.202 178.843 -2.641 RESID 78 (L): CA 54.868 54.868 58.993 -4.125 RESID 78 (L): CB 37.785 37.785 41.635 -3.850 RESID 78 (L): H 8.571 8.571 8.611 -0.040 RESID 79 (G): N 105.857 105.857 106.401 -0.544 RESID 79 (G): C 173.861 173.861 175.702 -1.841 RESID 79 (G): CA 44.252 44.252 47.378 -3.126 RESID 79 (G): H 8.006 8.006 8.215 -0.209 RESID 80 (A): N 125.631 125.631 125.083 0.548 RESID 80 (A): HA 4.295 4.295 3.899 0.396 RESID 80 (A): C 177.544 177.544 179.589 -2.045 RESID 80 (A): CA 52.004 52.004 55.161 -3.157 RESID 80 (A): CB 14.690 14.690 18.336 -3.646 RESID 80 (A): H 7.971 7.971 8.414 -0.443 RESID 81 (V): N 118.858 118.858 119.708 -0.850 RESID 81 (V): HA 3.740 3.740 3.525 0.215 RESID 81 (V): C 174.974 174.974 178.107 -3.133 RESID 81 (V): CA 63.314 63.314 67.162 -3.848 RESID 81 (V): CB 27.788 27.788 31.189 -3.401 RESID 81 (V): H 8.206 8.206 8.190 0.016 RESID 82 (Y): N 121.151 121.151 119.483 1.668 RESID 82 (Y): HA 4.277 4.277 4.061 0.216 RESID 82 (Y): C 176.038 176.038 178.874 -2.836 RESID 82 (Y): CA 58.802 58.802 61.461 -2.659 RESID 82 (Y): CB 34.432 34.432 38.013 -3.581 RESID 82 (Y): H 8.614 8.614 8.775 -0.161 RESID 83 (T): N 118.253 118.253 115.413 2.840 RESID 83 (T): HA 4.340 4.340 4.051 0.289 RESID 83 (T): CA 63.980 63.980 67.093 -3.113 RESID 83 (T): CB 65.437 65.437 68.700 -3.263 RESID 83 (T): H 8.361 8.361 8.600 -0.239 RESID 84 (M): N 121.616 121.616 122.234 -0.618 RESID 84 (M): C 175.949 175.949 177.814 -1.865 RESID 84 (M): CA 56.603 56.603 58.991 -2.388 RESID 84 (M): CB 29.180 29.180 32.254 -3.074 RESID 84 (M): H 8.053 8.053 8.564 -0.511 RESID 85 (Y): N 120.690 120.690 119.708 0.982 RESID 85 (Y): HA 4.170 4.170 3.803 0.367 RESID 85 (Y): C 173.709 173.709 177.488 -3.779 RESID 85 (Y): CA 58.484 58.484 61.660 -3.176 RESID 85 (Y): CB 34.938 34.938 38.291 -3.353 RESID 85 (Y): H 8.543 8.543 8.468 0.075 RESID 86 (S): N 115.536 115.536 113.116 2.420 RESID 86 (S): HA 3.802 3.802 4.293 -0.491 RESID 86 (S): C 174.709 174.709 177.044 -2.335 RESID 86 (S): CA 58.542 58.542 61.255 -2.712 RESID 86 (S): CB 59.243 59.243 62.908 -3.665 RESID 86 (S): H 8.422 8.422 8.299 0.123 RESID 87 (D): N 121.132 121.132 124.027 -2.895 RESID 87 (D): HA 4.349 4.349 4.422 -0.073 RESID 87 (D): C 175.177 175.177 178.118 -2.941 RESID 87 (D): CA 53.769 53.769 57.164 -3.395 RESID 87 (D): CB 36.330 36.330 40.707 -4.377 RESID 87 (D): H 8.295 8.295 8.264 0.031 RESID 88 (Y): N 122.430 122.430 117.994 4.436 RESID 88 (Y): HA 4.116 4.116 4.110 0.006 RESID 88 (Y): C 174.772 174.772 177.318 -2.546 RESID 88 (Y): CA 58.542 58.542 60.761 -2.219 RESID 88 (Y): CB 35.128 35.128 38.043 -2.915 RESID 88 (Y): H 7.919 7.919 8.228 -0.309 RESID 89 (V): N 118.321 118.321 118.529 -0.208 RESID 89 (V): HA 3.426 3.426 3.685 -0.259 RESID 89 (V): C 176.101 176.101 176.809 -0.708 RESID 89 (V): CA 62.794 62.794 64.787 -1.993 RESID 89 (V): CB 27.851 27.851 31.826 -3.975 RESID 89 (V): H 8.121 8.121 7.779 0.342 RESID 90 (K): N 120.272 120.272 116.002 4.270 RESID 90 (K): HA 4.009 4.009 3.964 0.045 RESID 90 (K): C 176.126 176.126 175.742 0.384 RESID 90 (K): CA 55.851 55.851 56.823 -0.972 RESID 90 (K): CB 28.610 28.610 31.136 -2.526 RESID 90 (K): H 7.708 7.708 8.495 -0.787 RESID 91 (R): N 119.904 119.904 118.639 1.265 RESID 91 (R): HA 4.028 4.028 4.381 -0.353 RESID 91 (R): C 175.544 175.544 174.909 0.635 RESID 91 (R): CA 55.186 55.186 56.554 -1.368 RESID 91 (R): CB 26.269 26.269 31.010 -4.741 RESID 91 (R): H 7.685 7.685 8.394 -0.709 RESID 92 (M): N 118.654 118.654 118.706 -0.052 RESID 92 (M): HA 4.248 4.248 4.742 -0.494 RESID 92 (M): C 174.810 174.810 174.572 0.238 RESID 92 (M): CA 53.508 53.508 55.233 -1.725 RESID 92 (M): CB 26.016 26.016 35.485 -9.469 RESID 92 (M): H 7.790 7.790 7.843 -0.053 RESID 93 (A): N 122.890 122.890 122.163 0.727 RESID 93 (A): HA 4.211 4.211 4.499 -0.288 RESID 93 (A): C 175.633 175.633 177.206 -1.573 RESID 93 (A): CA 49.922 49.922 52.371 -2.450 RESID 93 (A): CB 15.259 15.259 18.849 -3.590 RESID 93 (A): H 7.648 7.648 8.446 -0.798 RESID 94 (Q): N 119.315 119.315 120.588 -1.273 RESID 94 (Q): HA 4.199 4.199 4.038 0.161 RESID 94 (Q): C 173.676 173.676 175.524 -1.848 RESID 94 (Q): CA 53.364 53.364 57.644 -4.280 RESID 94 (Q): CB 25.890 25.890 28.966 -3.076 RESID 94 (Q): H 7.887 7.887 8.724 -0.837 RESID 95 (D): N 121.546 121.546 118.823 2.723 RESID 95 (D): HA 4.560 4.560 4.411 0.149 RESID 95 (D): CA 51.484 51.484 54.319 -2.836 RESID 95 (D): CB 37.722 37.722 39.865 -2.143 RESID 95 (D): H 8.199 8.199 8.346 -0.147 RESID 96 (A): N 125.033 125.033 119.980 5.053 RESID 96 (A): HA 4.255 4.255 4.029 0.226 RESID 96 (A): C 175.645 175.645 176.994 -1.349 RESID 96 (A): CA 49.777 49.777 52.681 -2.904 RESID 96 (A): CB 15.576 15.576 18.593 -3.017 RESID 96 (A): H 8.062 8.062 8.270 -0.208 RESID 97 (G): N 108.048 108.048 108.401 -0.353 RESID 97 (G): C 171.418 171.418 173.810 -2.392 RESID 97 (G): CA 42.140 42.140 45.500 -3.360 RESID 97 (G): H 8.196 8.196 8.641 -0.445 RESID 98 (E): N 121.445 121.445 122.312 -0.867 RESID 98 (E): HA 4.265 4.265 4.351 -0.086 RESID 98 (E): C 172.987 172.987 175.393 -2.406 RESID 98 (E): CA 53.277 53.277 56.612 -3.335 RESID 98 (E): CB 26.396 26.396 31.129 -4.733 RESID 98 (E): H 8.086 8.086 8.332 -0.246 N HA C CA CB H RESID 3 (A): -1.257 ----- -2.537 -2.714 -3.719 -0.096 RESID 4 (N): -5.408 0.034 -3.114 -3.032 -1.786 -0.235 RESID 5 (R): -0.330 0.085 -2.615 -3.832 -3.082 -0.024 RESID 6 (R): 1.159 -0.195 -3.222 -4.617 -4.382 -0.521 RESID 7 (W): 3.314 0.149 -4.865 -3.456 -2.085 -0.689 RESID 8 (W): 0.528 0.296 -4.862 -4.751 -3.317 -1.535 RESID 9 (V): 1.874 0.209 -3.025 -6.827 -2.868 -1.434 RESID 11 (P): ----- ----- ----- -1.870 -2.883 ----- RESID 12 (D): 0.546 0.016 -2.264 -4.421 -3.699 -0.149 RESID 13 (D): 1.387 -0.044 1.159 -3.123 -3.856 0.100 RESID 14 (E): -0.345 0.115 -1.317 -2.771 -3.940 -0.088 RESID 15 (D): -3.184 -0.190 -1.878 -2.110 -3.018 -0.303 RESID 16 (C): -4.476 -0.224 ----- -3.431 -5.177 -0.658 RESID 17 (V): 3.612 -0.445 -0.955 -0.413 -3.931 0.405 RESID 18 (S): 2.264 -0.322 ----- -0.653 -4.295 0.408 RESID 19 (E): -0.601 0.040 -3.034 -4.087 -3.900 -1.328 RESID 20 (K): -0.968 -0.168 -5.010 -3.231 -3.257 0.221 RESID 21 (L): -2.218 -0.050 ----- -3.414 -2.940 -0.117 RESID 22 (L): 0.617 0.142 ----- -3.534 -3.131 -0.388 RESID 23 (R): 2.301 -0.019 -2.567 -2.899 -4.112 -0.012 RESID 24 (K): 1.528 0.022 -1.906 -3.583 -3.972 -0.110 RESID 25 (T): -1.604 -0.239 -0.602 -2.800 -3.738 0.110 RESID 26 (R): -2.674 -0.270 -0.675 -1.953 -3.943 -0.864 RESID 27 (E): -3.871 0.278 -1.611 -4.101 -3.976 -0.671 RESID 28 (S): 0.626 0.412 -1.868 -5.285 -2.904 -0.776 RESID 29 (P): ----- -0.097 ----- -2.050 -3.115 ----- RESID 30 (L): 1.083 -0.274 ----- -3.167 -3.623 -0.404 RESID 31 (V): -3.089 0.528 -3.532 -11.062 -1.088 -1.137 RESID 32 (P): ----- 0.202 ----- -5.569 -3.362 ----- RESID 33 (I): 2.453 0.268 -5.493 -3.743 -2.096 -0.127 RESID 34 (G): 4.599 ----- -3.077 -3.915 ----- -0.103 RESID 35 (L): -0.572 0.329 -3.173 -3.457 -2.882 0.344 RESID 36 (G): 0.303 ----- -3.572 -2.970 ----- 0.014 RESID 37 (G): 0.599 ----- -2.257 -2.519 ----- -0.137 RESID 38 (C): -0.622 0.070 -2.026 -3.721 -4.745 -0.065 RESID 39 (L): -0.677 0.041 -3.495 -3.022 -3.549 -0.104 RESID 40 (V): -1.407 -0.061 -3.069 -3.579 -4.023 -0.219 RESID 41 (V): -0.602 0.175 -1.438 -3.117 -3.703 -0.452 RESID 42 (A): 0.896 0.127 -1.975 -3.082 -3.209 -0.496 RESID 43 (A): -2.625 -0.099 -2.879 -2.689 -3.180 0.695 RESID 44 (Y): -1.689 0.167 -2.620 -3.769 -4.072 -0.371 RESID 45 (R): -0.949 -0.132 -2.193 -3.735 -3.966 0.193 RESID 46 (I): -0.102 0.085 -2.991 -4.478 -3.981 -0.460 RESID 47 (Y): 2.369 0.081 -2.439 -3.523 -2.906 0.224 RESID 48 (R): 0.568 -0.210 -2.706 -3.579 -3.923 0.223 RESID 49 (L): -0.162 0.160 -3.092 -4.062 -3.016 -0.416 RESID 50 (R): -0.270 0.206 -3.445 -4.467 -4.137 -0.409 RESID 51 (S): 1.536 -0.221 -0.436 -1.593 -4.838 0.169 RESID 52 (R): -3.794 -0.229 -2.643 -1.864 -5.640 -0.853 RESID 53 (G): -5.314 ----- -2.798 -3.323 ----- -0.245 RESID 54 (S): 2.568 0.069 -1.946 -2.995 -3.205 -0.288 RESID 55 (T): 4.935 -0.398 -1.904 -2.958 -4.335 0.095 RESID 56 (K): 1.833 -0.127 -1.002 -2.706 -5.386 0.487 RESID 57 (M): -2.005 0.199 -1.921 -2.648 -2.349 -0.308 RESID 58 (S): 0.217 0.074 -4.458 -3.669 -3.279 -0.128 RESID 59 (I): -1.374 -0.288 -1.289 -2.828 -1.218 -0.641 RESID 60 (H): -2.280 -0.844 -1.366 -2.526 -4.727 0.169 RESID 61 (L): -1.744 -0.567 ----- -0.870 -3.611 -0.103 RESID 62 (I): -4.291 0.087 ----- -4.452 -4.308 -0.874 RESID 63 (H): 3.058 -0.017 ----- -3.926 -4.540 -0.207 RESID 64 (T): -1.365 0.419 -0.539 -7.149 0.115 -0.001 RESID 65 (R): -0.210 -0.064 -0.611 -0.166 -3.521 0.241 RESID 66 (V): -4.040 0.259 -3.531 -4.222 -3.919 0.413 RESID 67 (A): 0.654 -0.032 -4.080 -3.185 -3.336 -1.015 RESID 68 (A): 0.694 0.231 -1.667 -2.825 -3.472 -0.148 RESID 69 (Q): -0.138 0.366 -3.023 -3.563 -3.466 0.102 RESID 70 (A): 0.051 0.263 -2.576 -2.689 -2.776 -0.079 RESID 71 (C): -0.607 0.045 -3.233 -3.595 -3.818 0.280 RESID 72 (A): -0.488 0.164 -1.294 -3.480 -3.344 -0.516 RESID 73 (V): 2.182 0.184 -2.372 -3.138 -2.320 -0.200 RESID 74 (G): 0.476 ----- -3.353 -2.185 ----- 0.754 RESID 75 (A): -2.314 0.118 -1.038 -2.555 -3.595 0.046 RESID 76 (I): 0.240 0.258 -1.064 -3.286 -3.652 -0.589 RESID 77 (M): 1.817 0.193 -3.631 -3.435 1.993 0.336 RESID 78 (L): -0.080 0.065 -2.641 -4.125 -3.850 -0.040 RESID 79 (G): -0.544 ----- -1.841 -3.126 ----- -0.209 RESID 80 (A): 0.548 0.396 -2.045 -3.157 -3.646 -0.443 RESID 81 (V): -0.850 0.215 -3.133 -3.848 -3.401 0.016 RESID 82 (Y): 1.668 0.216 -2.836 -2.659 -3.581 -0.161 RESID 83 (T): 2.840 0.289 ----- -3.113 -3.263 -0.239 RESID 84 (M): -0.618 ----- -1.865 -2.388 -3.074 -0.511 RESID 85 (Y): 0.982 0.367 -3.779 -3.176 -3.353 0.075 RESID 86 (S): 2.420 -0.491 -2.335 -2.712 -3.665 0.123 RESID 87 (D): -2.895 -0.073 -2.941 -3.395 -4.377 0.031 RESID 88 (Y): 4.436 0.006 -2.546 -2.219 -2.915 -0.309 RESID 89 (V): -0.208 -0.259 -0.708 -1.993 -3.975 0.342 RESID 90 (K): 4.270 0.045 0.384 -0.972 -2.526 -0.787 RESID 91 (R): 1.265 -0.353 0.635 -1.368 -4.741 -0.709 RESID 92 (M): -0.052 -0.494 0.238 -1.725 -9.469 -0.053 RESID 93 (A): 0.727 -0.288 -1.573 -2.450 -3.590 -0.798 RESID 94 (Q): -1.273 0.161 -1.848 -4.280 -3.076 -0.837 RESID 95 (D): 2.723 0.149 ----- -2.836 -2.143 -0.147 RESID 96 (A): 5.053 0.226 -1.349 -2.904 -3.017 -0.208 RESID 97 (G): -0.353 ----- -2.392 -3.360 ----- -0.445 RESID 98 (E): -0.867 -0.086 -2.406 -3.335 -4.733 -0.246 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 93 Average Difference: -0.000 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 100 Average Difference: -0.045 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.620 ppm Count: 83 Average Difference: 2.307 +/- 1.249 ppm DATA CS_STAT_INFO CA RMS: 3.523 ppm Count: 96 Average Difference: 3.245 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 3.694 ppm Count: 89 Average Difference: 3.480 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 93 Average Difference: 0.228 +/- 0.438 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 121.852 -5.618 RESID 2 (S): HA 4.828 4.828 4.570 0.258 RESID 2 (S): C 171.696 171.696 173.211 -1.515 RESID 2 (S): CA 55.273 55.273 58.831 -3.558 RESID 2 (S): CB 60.624 60.624 63.949 -3.325 RESID 2 (S): H 7.958 7.958 8.561 -0.603 RESID 3 (A): N 125.895 125.895 126.568 -0.673 RESID 3 (A): C 174.633 174.633 174.957 -0.324 RESID 3 (A): CA 49.719 49.719 52.292 -2.573 RESID 3 (A): CB 15.512 15.512 19.270 -3.758 RESID 3 (A): H 8.273 8.273 8.500 -0.227 RESID 4 (N): N 118.166 118.166 118.527 -0.361 RESID 4 (N): HA 4.600 4.600 4.729 -0.129 RESID 4 (N): C 172.089 172.089 173.742 -1.653 RESID 4 (N): CA 50.269 50.269 53.262 -2.993 RESID 4 (N): CB 35.571 35.571 39.650 -4.079 RESID 4 (N): H 8.307 8.307 8.453 -0.146 RESID 5 (R): N 121.553 121.553 122.680 -1.127 RESID 5 (R): HA 4.169 4.169 4.950 -0.781 RESID 5 (R): C 173.013 173.013 174.934 -1.921 RESID 5 (R): CA 52.814 52.814 55.506 -2.692 RESID 5 (R): CB 27.218 27.218 33.003 -5.785 RESID 5 (R): H 8.058 8.058 8.397 -0.339 RESID 6 (R): N 122.689 122.689 121.561 1.128 RESID 6 (R): HA 3.941 3.941 4.014 -0.073 RESID 6 (R): C 173.392 173.392 173.695 -0.303 RESID 6 (R): CA 52.265 52.265 54.902 -2.637 RESID 6 (R): CB 26.206 26.206 32.166 -5.960 RESID 6 (R): H 8.122 8.122 8.458 -0.336 RESID 7 (W): N 120.901 120.901 120.447 0.454 RESID 7 (W): HA 4.418 4.418 4.658 -0.240 RESID 7 (W): C 172.557 172.557 174.618 -2.061 RESID 7 (W): CA 54.521 54.521 56.332 -1.811 RESID 7 (W): CB 26.079 26.079 29.750 -3.671 RESID 7 (W): H 7.585 7.585 7.598 -0.013 RESID 8 (W): N 118.192 118.192 122.799 -4.607 RESID 8 (W): HA 4.451 4.451 4.760 -0.309 RESID 8 (W): C 171.456 171.456 176.104 -4.648 RESID 8 (W): CA 53.942 53.942 57.623 -3.681 RESID 8 (W): CB 25.510 25.510 29.550 -4.040 RESID 8 (W): H 6.811 6.811 8.228 -1.417 RESID 9 (V): N 122.005 122.005 116.099 5.906 RESID 9 (V): HA 4.152 4.152 3.964 0.188 RESID 9 (V): C 170.671 170.671 173.752 -3.081 RESID 9 (V): CA 56.083 56.083 62.331 -6.248 RESID 9 (V): CB 29.180 29.180 30.487 -1.307 RESID 9 (V): H 6.949 6.949 8.190 -1.241 RESID 11 (P): CA 60.332 60.332 63.212 -2.880 RESID 11 (P): CB 29.383 29.383 32.138 -2.755 RESID 12 (D): N 119.443 119.443 119.798 -0.355 RESID 12 (D): HA 4.524 4.524 4.475 0.049 RESID 12 (D): C 174.215 174.215 174.916 -0.701 RESID 12 (D): CA 51.426 51.426 55.115 -3.689 RESID 12 (D): CB 37.279 37.279 40.756 -3.477 RESID 12 (D): H 8.241 8.241 8.250 -0.009 RESID 13 (D): N 119.369 119.369 120.830 -1.461 RESID 13 (D): HA 4.580 4.580 4.753 -0.173 RESID 13 (D): C 175.379 175.379 176.291 -0.912 RESID 13 (D): CA 51.107 51.107 53.511 -2.404 RESID 13 (D): CB 37.342 37.342 42.520 -5.178 RESID 13 (D): H 7.980 7.980 7.846 0.134 RESID 14 (E): N 121.036 121.036 123.359 -2.323 RESID 14 (E): HA 4.160 4.160 4.043 0.117 RESID 14 (E): C 173.633 173.633 176.289 -2.656 RESID 14 (E): CA 54.116 54.116 57.839 -3.723 RESID 14 (E): CB 26.206 26.206 29.827 -3.621 RESID 14 (E): H 8.197 8.197 8.682 -0.485 RESID 15 (D): N 120.130 120.130 117.929 2.201 RESID 15 (D): HA 4.642 4.642 4.410 0.232 RESID 15 (D): C 173.595 173.595 176.840 -3.245 RESID 15 (D): CA 51.455 51.455 54.629 -3.174 RESID 15 (D): CB 37.469 37.469 40.113 -2.644 RESID 15 (D): H 8.308 8.308 8.599 -0.291 RESID 16 (C): N 118.700 118.700 118.797 -0.097 RESID 16 (C): HA 4.451 4.451 4.312 0.139 RESID 16 (C): CA 55.736 55.736 60.248 -4.512 RESID 16 (C): CB 24.687 24.687 27.971 -3.284 RESID 16 (C): H 7.968 7.968 8.574 -0.606 RESID 17 (V): N 123.275 123.275 117.277 5.998 RESID 17 (V): HA 3.728 3.728 4.139 -0.411 RESID 17 (V): C 174.430 174.430 174.814 -0.384 RESID 17 (V): CA 62.504 62.504 62.379 0.125 RESID 17 (V): CB 28.231 28.231 33.158 -4.928 RESID 17 (V): H 8.550 8.550 7.531 1.019 RESID 18 (S): N 116.499 116.499 113.290 3.209 RESID 18 (S): HA 3.822 3.822 4.075 -0.253 RESID 18 (S): CA 58.484 58.484 59.198 -0.714 RESID 18 (S): CB 59.109 59.109 63.679 -4.570 RESID 18 (S): H 8.447 8.447 8.389 0.058 RESID 19 (E): N 121.940 121.940 121.399 0.541 RESID 19 (E): HA 4.010 4.010 3.981 0.029 RESID 19 (E): C 175.544 175.544 178.267 -2.723 RESID 19 (E): CA 55.620 55.620 59.899 -4.279 RESID 19 (E): CB 25.447 25.447 29.605 -4.157 RESID 19 (E): H 7.686 7.686 8.837 -1.151 RESID 20 (K): N 119.855 119.855 120.624 -0.769 RESID 20 (K): HA 3.920 3.920 4.062 -0.142 RESID 20 (K): C 173.696 173.696 178.715 -5.019 RESID 20 (K): CA 56.054 56.054 59.389 -3.335 RESID 20 (K): CB 28.927 28.927 32.158 -3.231 RESID 20 (K): H 7.898 7.898 7.796 0.102 RESID 21 (L): N 119.542 119.542 120.721 -1.179 RESID 21 (L): HA 4.041 4.041 4.054 -0.013 RESID 21 (L): CA 54.347 54.347 57.847 -3.500 RESID 21 (L): CB 38.418 38.418 41.916 -3.498 RESID 21 (L): H 8.056 8.056 7.996 0.060 RESID 22 (L): N 120.384 120.384 121.137 -0.753 RESID 22 (L): HA 4.050 4.050 3.959 0.091 RESID 22 (L): CA 54.347 54.347 58.129 -3.782 RESID 22 (L): CB 37.912 37.912 41.250 -3.338 RESID 22 (L): H 8.097 8.097 8.392 -0.295 RESID 23 (R): N 119.486 119.486 116.519 2.967 RESID 23 (R): HA 3.995 3.995 3.991 0.004 RESID 23 (R): C 175.443 175.443 178.746 -3.303 RESID 23 (R): CA 55.822 55.822 58.423 -2.601 RESID 23 (R): CB 26.332 26.332 29.880 -3.548 RESID 23 (R): H 8.032 8.032 7.961 0.071 RESID 24 (K): N 119.009 119.009 119.361 -0.352 RESID 24 (K): HA 4.140 4.140 4.061 0.079 RESID 24 (K): C 175.633 175.633 177.680 -2.047 RESID 24 (K): CA 54.723 54.723 58.712 -3.989 RESID 24 (K): CB 28.610 28.610 32.580 -3.970 RESID 24 (K): H 7.860 7.860 8.047 -0.187 RESID 25 (T): N 112.776 112.776 113.144 -0.368 RESID 25 (T): HA 4.005 4.005 4.297 -0.292 RESID 25 (T): C 172.646 172.646 174.988 -2.342 RESID 25 (T): CA 61.810 61.810 62.391 -0.581 RESID 25 (T): CB 65.753 65.753 69.037 -3.284 RESID 25 (T): H 7.867 7.867 7.988 -0.121 RESID 26 (R): N 119.996 119.996 129.049 -9.053 RESID 26 (R): HA 4.147 4.147 4.151 -0.004 RESID 26 (R): C 174.278 174.278 176.645 -2.367 RESID 26 (R): CA 54.347 54.347 58.828 -4.481 RESID 26 (R): CB 27.028 27.028 30.707 -3.679 RESID 26 (R): H 7.765 7.765 8.595 -0.830 RESID 27 (E): N 118.067 118.067 116.417 1.650 RESID 27 (E): HA 4.287 4.287 4.368 -0.081 RESID 27 (E): C 173.582 173.582 174.827 -1.245 RESID 27 (E): CA 53.364 53.364 56.257 -2.893 RESID 27 (E): CB 26.206 26.206 30.568 -4.362 RESID 27 (E): H 7.764 7.764 8.468 -0.704 RESID 28 (S): N 115.900 115.900 115.704 0.196 RESID 28 (S): HA 4.740 4.740 4.314 0.426 RESID 28 (S): C 170.481 170.481 172.029 -1.548 RESID 28 (S): CA 53.132 53.132 58.555 -5.423 RESID 28 (S): CB 60.624 60.624 63.545 -2.921 RESID 28 (S): H 7.630 7.630 8.090 -0.460 RESID 29 (P): HA 4.536 4.536 4.609 -0.073 RESID 29 (P): CA 60.291 60.291 62.590 -2.300 RESID 29 (P): CB 29.447 29.447 32.393 -2.946 RESID 30 (L): N 120.365 120.365 123.262 -2.897 RESID 30 (L): HA 4.209 4.209 4.514 -0.305 RESID 30 (L): CA 52.756 52.756 57.048 -4.292 RESID 30 (L): CB 38.924 38.924 41.257 -2.333 RESID 30 (L): H 8.034 8.034 8.177 -0.143 RESID 31 (V): N 117.988 117.988 121.733 -3.745 RESID 31 (V): HA 4.233 4.233 3.915 0.318 RESID 31 (V): C 171.899 171.899 176.038 -4.139 RESID 31 (V): CA 57.587 57.587 67.823 -10.236 RESID 31 (V): CB 28.710 28.710 29.071 -0.361 RESID 31 (V): H 7.499 7.499 8.481 -0.982 RESID 32 (P): HA 4.537 4.537 4.351 0.186 RESID 32 (P): CA 60.096 60.096 65.779 -5.683 RESID 32 (P): CB 27.750 27.750 31.322 -3.572 RESID 33 (I): N 121.507 121.507 118.818 2.689 RESID 33 (I): HA 3.919 3.919 3.626 0.293 RESID 33 (I): C 173.025 173.025 178.289 -5.264 RESID 33 (I): CA 59.872 59.872 64.690 -4.818 RESID 33 (I): CB 34.495 34.495 37.584 -3.089 RESID 33 (I): H 7.982 7.982 7.817 0.165 RESID 34 (G): N 111.381 111.381 107.408 3.973 RESID 34 (G): C 172.987 172.987 175.804 -2.817 RESID 34 (G): CA 43.008 43.008 46.794 -3.786 RESID 34 (G): H 8.540 8.540 8.486 0.054 RESID 35 (L): N 122.626 122.626 123.307 -0.681 RESID 35 (L): HA 4.249 4.249 3.959 0.290 RESID 35 (L): C 175.637 175.637 178.908 -3.271 RESID 35 (L): CA 54.232 54.232 57.751 -3.519 RESID 35 (L): CB 38.608 38.608 41.851 -3.243 RESID 35 (L): H 7.964 7.964 7.747 0.217 RESID 36 (G): N 106.708 106.708 106.404 0.304 RESID 36 (G): C 172.647 172.647 176.058 -3.411 RESID 36 (G): CA 44.426 44.426 47.233 -2.807 RESID 36 (G): H 8.521 8.521 8.842 -0.321 RESID 37 (G): N 108.586 108.586 108.853 -0.267 RESID 37 (G): C 173.291 173.291 175.514 -2.223 RESID 37 (G): CA 44.136 44.136 46.830 -2.694 RESID 37 (G): H 8.270 8.270 8.391 -0.121 RESID 38 (C): N 119.678 119.678 121.164 -1.486 RESID 38 (C): HA 4.244 4.244 4.331 -0.087 RESID 38 (C): C 174.215 174.215 176.308 -2.093 RESID 38 (C): CA 59.236 59.236 61.408 -2.172 RESID 38 (C): CB 23.359 23.359 27.576 -4.217 RESID 38 (C): H 7.836 7.836 7.919 -0.083 RESID 39 (L): N 120.798 120.798 121.357 -0.559 RESID 39 (L): HA 4.113 4.113 4.004 0.109 RESID 39 (L): C 175.506 175.506 178.938 -3.432 RESID 39 (L): CA 54.868 54.868 58.263 -3.395 RESID 39 (L): CB 37.849 37.849 42.048 -4.199 RESID 39 (L): H 7.999 7.999 8.053 -0.054 RESID 40 (V): N 118.510 118.510 119.510 -1.000 RESID 40 (V): HA 3.596 3.596 3.768 -0.172 RESID 40 (V): C 174.544 174.544 178.180 -3.636 RESID 40 (V): CA 63.719 63.719 66.165 -2.446 RESID 40 (V): CB 27.914 27.914 30.701 -2.787 RESID 40 (V): H 7.803 7.803 8.066 -0.263 RESID 41 (V): N 119.131 119.131 120.473 -1.342 RESID 41 (V): HA 3.692 3.692 3.501 0.191 RESID 41 (V): C 175.924 175.924 177.598 -1.674 RESID 41 (V): CA 63.459 63.459 66.505 -3.046 RESID 41 (V): CB 28.041 28.041 31.481 -3.440 RESID 41 (V): H 7.624 7.624 7.959 -0.335 RESID 42 (A): N 122.172 122.172 120.927 1.245 RESID 42 (A): HA 4.105 4.105 3.858 0.247 RESID 42 (A): C 176.582 176.582 179.266 -2.684 RESID 42 (A): CA 52.265 52.265 55.538 -3.272 RESID 42 (A): CB 14.880 14.880 17.818 -2.938 RESID 42 (A): H 8.008 8.008 8.421 -0.413 RESID 43 (A): N 119.990 119.990 121.398 -1.408 RESID 43 (A): HA 3.991 3.991 4.017 -0.026 RESID 43 (A): C 176.455 176.455 179.645 -3.190 RESID 43 (A): CA 52.293 52.293 55.080 -2.787 RESID 43 (A): CB 14.880 14.880 18.201 -3.321 RESID 43 (A): H 8.400 8.400 7.746 0.654 RESID 44 (Y): N 118.221 118.221 119.099 -0.878 RESID 44 (Y): HA 4.219 4.219 4.231 -0.012 RESID 44 (Y): C 175.177 175.177 178.460 -3.283 RESID 44 (Y): CA 58.281 58.281 62.657 -4.376 RESID 44 (Y): CB 34.622 34.622 38.201 -3.579 RESID 44 (Y): H 8.345 8.345 8.391 -0.046 RESID 45 (R): N 119.104 119.104 119.216 -0.112 RESID 45 (R): HA 3.833 3.833 4.002 -0.169 RESID 45 (R): C 176.531 176.531 178.490 -1.959 RESID 45 (R): CA 56.430 56.430 58.535 -2.105 RESID 45 (R): CB 26.206 26.206 29.851 -3.645 RESID 45 (R): H 8.275 8.275 8.474 -0.199 RESID 46 (I): N 119.719 119.719 120.346 -0.627 RESID 46 (I): HA 3.701 3.701 3.584 0.117 RESID 46 (I): C 174.873 174.873 178.036 -3.163 RESID 46 (I): CA 61.434 61.434 66.062 -4.628 RESID 46 (I): CB 33.862 33.862 37.637 -3.775 RESID 46 (I): H 8.119 8.119 8.119 0.000 RESID 47 (Y): N 121.419 121.419 118.996 2.423 RESID 47 (Y): HA 3.982 3.982 4.038 -0.056 RESID 47 (Y): C 175.544 175.544 178.071 -2.527 RESID 47 (Y): CA 58.599 58.599 61.339 -2.740 RESID 47 (Y): CB 34.875 34.875 37.954 -3.079 RESID 47 (Y): H 8.383 8.383 8.210 0.173 RESID 48 (R): N 118.278 118.278 116.955 1.323 RESID 48 (R): HA 3.692 3.692 3.949 -0.257 RESID 48 (R): C 175.671 175.671 178.232 -2.561 RESID 48 (R): CA 54.955 54.955 58.707 -3.752 RESID 48 (R): CB 25.953 25.953 30.214 -4.261 RESID 48 (R): H 8.074 8.074 8.097 -0.023 RESID 49 (L): N 120.350 120.350 119.180 1.170 RESID 49 (L): HA 4.148 4.148 4.050 0.098 RESID 49 (L): C 175.772 175.772 177.667 -1.895 RESID 49 (L): CA 53.508 53.508 57.181 -3.673 RESID 49 (L): CB 38.481 38.481 41.603 -3.122 RESID 49 (L): H 7.744 7.744 8.302 -0.558 RESID 50 (R): N 117.990 117.990 119.389 -1.399 RESID 50 (R): HA 4.154 4.154 4.055 0.099 RESID 50 (R): C 174.139 174.139 175.280 -1.141 RESID 50 (R): CA 54.058 54.058 57.366 -3.308 RESID 50 (R): CB 26.206 26.206 30.343 -4.136 RESID 50 (R): H 7.686 7.686 7.912 -0.226 RESID 51 (S): N 115.124 115.124 116.556 -1.432 RESID 51 (S): HA 4.274 4.274 4.196 0.078 RESID 51 (S): C 172.392 172.392 173.374 -0.982 RESID 51 (S): CA 56.112 56.112 58.460 -2.348 RESID 51 (S): CB 60.075 60.075 63.743 -3.668 RESID 51 (S): H 7.873 7.873 8.500 -0.627 RESID 52 (R): N 122.132 122.132 123.197 -1.065 RESID 52 (R): HA 4.276 4.276 4.461 -0.185 RESID 52 (R): C 174.316 174.316 176.462 -2.146 RESID 52 (R): CA 53.422 53.422 55.809 -2.387 RESID 52 (R): CB 26.332 26.332 31.469 -5.137 RESID 52 (R): H 7.923 7.923 8.443 -0.520 RESID 53 (G): N 108.907 108.907 111.033 -2.126 RESID 53 (G): C 171.405 171.405 173.299 -1.894 RESID 53 (G): CA 42.459 42.459 45.408 -2.949 RESID 53 (G): H 8.142 8.142 8.412 -0.270 RESID 54 (S): N 115.609 115.609 117.198 -1.589 RESID 54 (S): HA 4.470 4.470 4.559 -0.089 RESID 54 (S): C 172.367 172.367 175.120 -2.753 RESID 54 (S): CA 55.504 55.504 57.212 -1.708 RESID 54 (S): CB 60.537 60.537 62.759 -2.222 RESID 54 (S): H 8.042 8.042 8.481 -0.439 RESID 55 (T): N 117.148 117.148 117.541 -0.393 RESID 55 (T): HA 4.244 4.244 3.972 0.272 RESID 55 (T): C 171.785 171.785 173.164 -1.379 RESID 55 (T): CA 59.612 59.612 63.375 -3.763 RESID 55 (T): CB 66.322 66.322 68.775 -2.453 RESID 55 (T): H 8.123 8.123 8.662 -0.538 RESID 56 (K): N 123.462 123.462 121.056 2.406 RESID 56 (K): HA 4.244 4.244 4.444 -0.200 RESID 56 (K): C 173.848 173.848 174.470 -0.622 RESID 56 (K): CA 53.566 53.566 56.225 -2.659 RESID 56 (K): CB 29.117 29.117 32.789 -3.672 RESID 56 (K): H 8.184 8.184 8.088 0.096 RESID 57 (M): N 121.145 121.145 120.039 1.106 RESID 57 (M): HA 4.425 4.425 4.478 -0.053 RESID 57 (M): C 172.835 172.835 174.142 -1.307 RESID 57 (M): CA 52.930 52.930 56.326 -3.396 RESID 57 (M): CB 29.876 29.876 35.407 -5.530 RESID 57 (M): H 8.153 8.153 8.077 0.076 RESID 58 (S): N 116.811 116.811 118.378 -1.567 RESID 58 (S): HA 4.470 4.470 4.041 0.429 RESID 58 (S): C 171.620 171.620 174.462 -2.842 RESID 58 (S): CA 55.041 55.041 58.822 -3.781 RESID 58 (S): CB 60.653 60.653 62.098 -1.445 RESID 58 (S): H 7.895 7.895 8.539 -0.644 RESID 59 (I): N 122.346 122.346 116.510 5.836 RESID 59 (I): HA 3.990 3.990 3.464 0.526 RESID 59 (I): C 173.127 173.127 175.709 -2.582 RESID 59 (I): CA 58.542 58.542 64.147 -5.605 RESID 59 (I): CB 34.938 34.938 36.835 -1.897 RESID 59 (I): H 8.110 8.110 8.155 -0.045 RESID 60 (H): N 121.006 121.006 117.759 3.247 RESID 60 (H): HA 4.014 4.014 4.661 -0.647 RESID 60 (H): C 172.443 172.443 175.998 -3.555 RESID 60 (H): CA 53.364 53.364 57.355 -3.991 RESID 60 (H): CB 25.510 25.510 32.985 -7.475 RESID 60 (H): H 8.235 8.235 8.207 0.028 RESID 61 (L): N 120.472 120.472 115.122 5.350 RESID 61 (L): HA 4.189 4.189 4.840 -0.651 RESID 61 (L): CA 53.190 53.190 55.358 -2.168 RESID 61 (L): CB 38.864 38.864 43.052 -4.188 RESID 61 (L): H 8.045 8.045 7.583 0.462 RESID 62 (I): N 117.281 117.281 115.501 1.780 RESID 62 (I): HA 3.897 3.897 4.411 -0.514 RESID 62 (I): CA 59.149 59.149 60.114 -0.965 RESID 62 (I): CB 34.432 34.432 39.718 -5.286 RESID 62 (I): H 7.555 7.555 7.628 -0.073 RESID 63 (H): N 119.488 119.488 120.865 -1.377 RESID 63 (H): HA 4.637 4.637 4.419 0.218 RESID 63 (H): CA 52.438 52.438 59.374 -6.936 RESID 63 (H): CB 25.130 25.130 30.155 -5.026 RESID 63 (H): H 8.179 8.179 8.596 -0.417 RESID 64 (T): N 112.132 112.132 112.431 -0.299 RESID 64 (T): HA 4.296 4.296 4.563 -0.267 RESID 64 (T): C 175.063 175.063 173.147 1.916 RESID 64 (T): CA 58.802 58.802 61.950 -3.148 RESID 64 (T): CB 67.588 67.588 68.519 -0.931 RESID 64 (T): H 7.576 7.576 7.963 -0.387 RESID 65 (R): N 123.493 123.493 120.341 3.152 RESID 65 (R): HA 4.296 4.296 3.806 0.490 RESID 65 (R): C 175.633 175.633 176.527 -0.894 RESID 65 (R): CA 55.331 55.331 57.651 -2.320 RESID 65 (R): CB 26.143 26.143 29.312 -3.169 RESID 65 (R): H 8.713 8.713 8.031 0.682 RESID 66 (V): N 117.974 117.974 118.807 -0.833 RESID 66 (V): HA 3.997 3.997 3.667 0.330 RESID 66 (V): C 174.215 174.215 177.726 -3.511 RESID 66 (V): CA 61.694 61.694 66.606 -4.912 RESID 66 (V): CB 28.041 28.041 31.765 -3.724 RESID 66 (V): H 7.987 7.987 8.261 -0.274 RESID 67 (A): N 123.016 123.016 122.363 0.653 RESID 67 (A): HA 4.000 4.000 4.182 -0.182 RESID 67 (A): C 175.367 175.367 179.371 -4.004 RESID 67 (A): CA 52.120 52.120 55.360 -3.240 RESID 67 (A): CB 14.753 14.753 17.743 -2.990 RESID 67 (A): H 7.645 7.645 8.282 -0.637 RESID 68 (A): N 120.682 120.682 121.176 -0.494 RESID 68 (A): HA 4.179 4.179 4.008 0.171 RESID 68 (A): C 178.354 178.354 179.932 -1.578 RESID 68 (A): CA 52.149 52.149 54.956 -2.807 RESID 68 (A): CB 14.753 14.753 18.063 -3.310 RESID 68 (A): H 7.931 7.931 8.030 -0.099 RESID 69 (Q): N 119.129 119.129 119.349 -0.220 RESID 69 (Q): HA 4.276 4.276 3.855 0.421 RESID 69 (Q): C 175.430 175.430 178.327 -2.897 RESID 69 (Q): CA 55.273 55.273 58.882 -3.609 RESID 69 (Q): CB 25.130 25.130 28.642 -3.512 RESID 69 (Q): H 8.213 8.213 8.418 -0.205 RESID 70 (A): N 122.065 122.065 121.351 0.714 RESID 70 (A): HA 4.000 4.000 3.863 0.137 RESID 70 (A): C 176.734 176.734 179.302 -2.568 RESID 70 (A): CA 52.149 52.149 54.891 -2.741 RESID 70 (A): CB 14.753 14.753 17.901 -3.148 RESID 70 (A): H 8.397 8.397 8.569 -0.172 RESID 71 (C): N 115.893 115.893 116.655 -0.762 RESID 71 (C): HA 4.053 4.053 4.019 0.034 RESID 71 (C): C 173.696 173.696 176.659 -2.963 RESID 71 (C): CA 60.451 60.451 63.483 -3.032 RESID 71 (C): CB 23.485 23.485 27.532 -4.047 RESID 71 (C): H 8.169 8.169 7.949 0.220 RESID 72 (A): N 122.868 122.868 123.214 -0.346 RESID 72 (A): HA 4.260 4.260 4.025 0.235 RESID 72 (A): C 177.886 177.886 178.917 -1.031 RESID 72 (A): CA 52.033 52.033 55.553 -3.520 RESID 72 (A): CB 14.753 14.753 18.071 -3.318 RESID 72 (A): H 7.742 7.742 8.105 -0.363 RESID 73 (V): N 118.066 118.066 116.492 1.574 RESID 73 (V): HA 3.776 3.776 3.585 0.191 RESID 73 (V): C 175.696 175.696 177.791 -2.095 RESID 73 (V): CA 62.649 62.649 66.062 -3.413 RESID 73 (V): CB 28.104 28.104 30.855 -2.751 RESID 73 (V): H 8.050 8.050 8.178 -0.128 RESID 74 (G): N 109.146 109.146 108.219 0.927 RESID 74 (G): C 171.962 171.962 175.270 -3.308 RESID 74 (G): CA 44.570 44.570 46.712 -2.142 RESID 74 (G): H 8.648 8.648 7.812 0.836 RESID 75 (A): N 123.035 123.035 125.037 -2.002 RESID 75 (A): HA 4.089 4.089 3.858 0.231 RESID 75 (A): C 178.253 178.253 179.867 -1.614 RESID 75 (A): CA 52.438 52.438 55.039 -2.601 RESID 75 (A): CB 14.690 14.690 18.238 -3.548 RESID 75 (A): H 8.213 8.213 8.215 -0.002 RESID 76 (I): N 120.121 120.121 118.993 1.128 RESID 76 (I): HA 3.829 3.829 3.632 0.197 RESID 76 (I): C 176.506 176.506 178.236 -1.730 RESID 76 (I): CA 61.318 61.318 64.155 -2.837 RESID 76 (I): CB 34.368 34.368 36.705 -2.337 RESID 76 (I): H 7.523 7.523 8.166 -0.643 RESID 77 (M): N 120.468 120.468 118.719 1.749 RESID 77 (M): HA 4.116 4.116 3.992 0.124 RESID 77 (M): C 175.038 175.038 178.952 -3.914 RESID 77 (M): CA 56.314 56.314 58.662 -2.348 RESID 77 (M): CB 34.242 34.242 31.744 2.498 RESID 77 (M): H 8.239 8.239 8.087 0.152 RESID 78 (L): N 119.389 119.389 119.178 0.211 RESID 78 (L): HA 3.964 3.964 3.861 0.103 RESID 78 (L): C 176.202 176.202 178.924 -2.722 RESID 78 (L): CA 54.868 54.868 58.836 -3.967 RESID 78 (L): CB 37.785 37.785 41.456 -3.671 RESID 78 (L): H 8.571 8.571 8.641 -0.070 RESID 79 (G): N 105.857 105.857 105.442 0.415 RESID 79 (G): C 173.861 173.861 175.490 -1.629 RESID 79 (G): CA 44.252 44.252 47.097 -2.845 RESID 79 (G): H 8.006 8.006 8.058 -0.052 RESID 80 (A): N 125.631 125.631 125.178 0.453 RESID 80 (A): HA 4.295 4.295 4.150 0.145 RESID 80 (A): C 177.544 177.544 179.417 -1.873 RESID 80 (A): CA 52.004 52.004 54.911 -2.907 RESID 80 (A): CB 14.690 14.690 18.173 -3.483 RESID 80 (A): H 7.971 7.971 7.930 0.041 RESID 81 (V): N 118.858 118.858 119.495 -0.637 RESID 81 (V): HA 3.740 3.740 3.671 0.069 RESID 81 (V): C 174.974 174.974 177.706 -2.732 RESID 81 (V): CA 63.314 63.314 65.996 -2.683 RESID 81 (V): CB 27.788 27.788 31.711 -3.923 RESID 81 (V): H 8.206 8.206 8.254 -0.048 RESID 82 (Y): N 121.151 121.151 118.570 2.581 RESID 82 (Y): HA 4.277 4.277 4.175 0.102 RESID 82 (Y): C 176.038 176.038 178.445 -2.407 RESID 82 (Y): CA 58.802 58.802 62.092 -3.290 RESID 82 (Y): CB 34.432 34.432 37.739 -3.307 RESID 82 (Y): H 8.614 8.614 8.810 -0.196 RESID 83 (T): N 118.253 118.253 116.516 1.737 RESID 83 (T): HA 4.340 4.340 4.021 0.319 RESID 83 (T): CA 63.980 63.980 66.488 -2.508 RESID 83 (T): CB 65.437 65.437 68.553 -3.116 RESID 83 (T): H 8.361 8.361 8.253 0.108 RESID 84 (M): N 121.616 121.616 122.019 -0.403 RESID 84 (M): C 175.949 175.949 178.030 -2.081 RESID 84 (M): CA 56.603 56.603 59.992 -3.389 RESID 84 (M): CB 29.180 29.180 32.722 -3.542 RESID 84 (M): H 8.053 8.053 8.317 -0.264 RESID 85 (Y): N 120.690 120.690 118.795 1.895 RESID 85 (Y): HA 4.170 4.170 4.049 0.121 RESID 85 (Y): C 173.709 173.709 178.059 -4.350 RESID 85 (Y): CA 58.484 58.484 61.499 -3.015 RESID 85 (Y): CB 34.938 34.938 38.303 -3.365 RESID 85 (Y): H 8.543 8.543 8.470 0.073 RESID 86 (S): N 115.536 115.536 113.698 1.838 RESID 86 (S): HA 3.802 3.802 4.238 -0.436 RESID 86 (S): C 174.709 174.709 176.756 -2.047 RESID 86 (S): CA 58.542 58.542 61.389 -2.847 RESID 86 (S): CB 59.243 59.243 63.295 -4.052 RESID 86 (S): H 8.422 8.422 8.012 0.410 RESID 87 (D): N 121.132 121.132 123.349 -2.217 RESID 87 (D): HA 4.349 4.349 4.363 -0.014 RESID 87 (D): C 175.177 175.177 177.708 -2.531 RESID 87 (D): CA 53.769 53.769 56.364 -2.595 RESID 87 (D): CB 36.330 36.330 40.268 -3.938 RESID 87 (D): H 8.295 8.295 8.341 -0.046 RESID 88 (Y): N 122.430 122.430 119.311 3.119 RESID 88 (Y): HA 4.116 4.116 4.046 0.070 RESID 88 (Y): C 174.772 174.772 176.427 -1.655 RESID 88 (Y): CA 58.542 58.542 60.064 -1.522 RESID 88 (Y): CB 35.128 35.128 38.251 -3.123 RESID 88 (Y): H 7.919 7.919 7.713 0.206 RESID 89 (V): N 118.321 118.321 117.871 0.450 RESID 89 (V): HA 3.426 3.426 3.726 -0.300 RESID 89 (V): C 176.101 176.101 177.024 -0.923 RESID 89 (V): CA 62.794 62.794 63.893 -1.099 RESID 89 (V): CB 27.851 27.851 32.885 -5.034 RESID 89 (V): H 8.121 8.121 7.526 0.595 RESID 90 (K): N 120.272 120.272 122.309 -2.037 RESID 90 (K): HA 4.009 4.009 3.948 0.061 RESID 90 (K): C 176.126 176.126 176.783 -0.657 RESID 90 (K): CA 55.851 55.851 59.028 -3.177 RESID 90 (K): CB 28.610 28.610 32.682 -4.072 RESID 90 (K): H 7.708 7.708 8.481 -0.773 RESID 91 (R): N 119.904 119.904 115.515 4.389 RESID 91 (R): HA 4.028 4.028 4.250 -0.222 RESID 91 (R): C 175.544 175.544 175.572 -0.028 RESID 91 (R): CA 55.186 55.186 56.133 -0.947 RESID 91 (R): CB 26.269 26.269 30.752 -4.483 RESID 91 (R): H 7.685 7.685 7.880 -0.195 RESID 92 (M): N 118.654 118.654 120.148 -1.494 RESID 92 (M): HA 4.248 4.248 4.397 -0.149 RESID 92 (M): C 174.810 174.810 176.374 -1.564 RESID 92 (M): CA 53.508 53.508 56.105 -2.597 RESID 92 (M): CB 26.016 26.016 32.723 -6.707 RESID 92 (M): H 7.790 7.790 8.110 -0.320 RESID 93 (A): N 122.890 122.890 123.665 -0.775 RESID 93 (A): HA 4.211 4.211 4.656 -0.445 RESID 93 (A): C 175.633 175.633 177.888 -2.255 RESID 93 (A): CA 49.922 49.922 51.535 -1.613 RESID 93 (A): CB 15.259 15.259 18.856 -3.597 RESID 93 (A): H 7.648 7.648 8.271 -0.623 RESID 94 (Q): N 119.315 119.315 121.289 -1.974 RESID 94 (Q): HA 4.199 4.199 3.936 0.263 RESID 94 (Q): C 173.676 173.676 177.257 -3.581 RESID 94 (Q): CA 53.364 53.364 58.370 -5.006 RESID 94 (Q): CB 25.890 25.890 28.849 -2.959 RESID 94 (Q): H 7.887 7.887 8.550 -0.663 RESID 95 (D): N 121.546 121.546 117.808 3.738 RESID 95 (D): HA 4.560 4.560 4.314 0.246 RESID 95 (D): CA 51.484 51.484 55.672 -4.188 RESID 95 (D): CB 37.722 37.722 39.923 -2.201 RESID 95 (D): H 8.199 8.199 8.581 -0.382 RESID 96 (A): N 125.033 125.033 124.711 0.322 RESID 96 (A): HA 4.255 4.255 4.230 0.025 RESID 96 (A): C 175.645 175.645 178.499 -2.854 RESID 96 (A): CA 49.777 49.777 52.286 -2.509 RESID 96 (A): CB 15.576 15.576 18.497 -2.921 RESID 96 (A): H 8.062 8.062 8.113 -0.051 RESID 97 (G): N 108.048 108.048 111.300 -3.252 RESID 97 (G): C 171.418 171.418 174.388 -2.970 RESID 97 (G): CA 42.140 42.140 45.748 -3.608 RESID 97 (G): H 8.196 8.196 8.284 -0.088 RESID 98 (E): N 121.445 121.445 119.137 2.308 RESID 98 (E): HA 4.265 4.265 4.011 0.254 RESID 98 (E): C 172.987 172.987 175.798 -2.811 RESID 98 (E): CA 53.277 53.277 56.248 -2.971 RESID 98 (E): CB 26.396 26.396 29.625 -3.229 RESID 98 (E): H 8.086 8.086 8.047 0.039 N HA C CA CB H RESID 3 (A): -0.673 ----- -0.324 -2.573 -3.758 -0.227 RESID 4 (N): -0.361 -0.129 -1.653 -2.993 -4.079 -0.146 RESID 5 (R): -1.127 -0.781 -1.921 -2.692 -5.785 -0.339 RESID 6 (R): 1.128 -0.073 -0.303 -2.637 -5.960 -0.336 RESID 7 (W): 0.454 -0.240 -2.061 -1.811 -3.671 -0.013 RESID 8 (W): -4.607 -0.309 -4.648 -3.681 -4.040 -1.417 RESID 9 (V): 5.906 0.188 -3.081 -6.248 -1.307 -1.241 RESID 11 (P): ----- ----- ----- -2.880 -2.755 ----- RESID 12 (D): -0.355 0.049 -0.701 -3.689 -3.477 -0.009 RESID 13 (D): -1.461 -0.173 -0.912 -2.404 -5.178 0.134 RESID 14 (E): -2.323 0.117 -2.656 -3.723 -3.621 -0.485 RESID 15 (D): 2.201 0.232 -3.245 -3.174 -2.644 -0.291 RESID 16 (C): -0.097 0.139 ----- -4.512 -3.284 -0.606 RESID 17 (V): 5.998 -0.411 -0.384 0.125 -4.928 1.019 RESID 18 (S): 3.209 -0.253 ----- -0.714 -4.570 0.058 RESID 19 (E): 0.541 0.029 -2.723 -4.279 -4.157 -1.151 RESID 20 (K): -0.769 -0.142 -5.019 -3.335 -3.231 0.102 RESID 21 (L): -1.179 -0.013 ----- -3.500 -3.498 0.060 RESID 22 (L): -0.753 0.091 ----- -3.782 -3.338 -0.295 RESID 23 (R): 2.967 0.004 -3.303 -2.601 -3.548 0.071 RESID 24 (K): -0.352 0.079 -2.047 -3.989 -3.970 -0.187 RESID 25 (T): -0.368 -0.292 -2.342 -0.581 -3.284 -0.121 RESID 26 (R): -9.053 -0.004 -2.367 -4.481 -3.679 -0.830 RESID 27 (E): 1.650 -0.081 -1.245 -2.893 -4.362 -0.704 RESID 28 (S): 0.196 0.426 -1.548 -5.423 -2.921 -0.460 RESID 29 (P): ----- -0.073 ----- -2.300 -2.946 ----- RESID 30 (L): -2.897 -0.305 ----- -4.292 -2.333 -0.143 RESID 31 (V): -3.745 0.318 -4.139 -10.236 -0.361 -0.982 RESID 32 (P): ----- 0.186 ----- -5.683 -3.572 ----- RESID 33 (I): 2.689 0.293 -5.264 -4.818 -3.089 0.165 RESID 34 (G): 3.973 ----- -2.817 -3.786 ----- 0.054 RESID 35 (L): -0.681 0.290 -3.271 -3.519 -3.243 0.217 RESID 36 (G): 0.304 ----- -3.411 -2.807 ----- -0.321 RESID 37 (G): -0.267 ----- -2.223 -2.694 ----- -0.121 RESID 38 (C): -1.486 -0.087 -2.093 -2.172 -4.217 -0.083 RESID 39 (L): -0.559 0.109 -3.432 -3.395 -4.199 -0.054 RESID 40 (V): -1.000 -0.172 -3.636 -2.446 -2.787 -0.263 RESID 41 (V): -1.342 0.191 -1.674 -3.046 -3.440 -0.335 RESID 42 (A): 1.245 0.247 -2.684 -3.272 -2.938 -0.413 RESID 43 (A): -1.408 -0.026 -3.190 -2.787 -3.321 0.654 RESID 44 (Y): -0.878 -0.012 -3.283 -4.376 -3.579 -0.046 RESID 45 (R): -0.112 -0.169 -1.959 -2.105 -3.645 -0.199 RESID 46 (I): -0.627 0.117 -3.163 -4.628 -3.775 0.000 RESID 47 (Y): 2.423 -0.056 -2.527 -2.740 -3.079 0.173 RESID 48 (R): 1.323 -0.257 -2.561 -3.752 -4.261 -0.023 RESID 49 (L): 1.170 0.098 -1.895 -3.673 -3.122 -0.558 RESID 50 (R): -1.399 0.099 -1.141 -3.308 -4.136 -0.226 RESID 51 (S): -1.432 0.078 -0.982 -2.348 -3.668 -0.627 RESID 52 (R): -1.065 -0.185 -2.146 -2.387 -5.137 -0.520 RESID 53 (G): -2.126 ----- -1.894 -2.949 ----- -0.270 RESID 54 (S): -1.589 -0.089 -2.753 -1.708 -2.222 -0.439 RESID 55 (T): -0.393 0.272 -1.379 -3.763 -2.453 -0.538 RESID 56 (K): 2.406 -0.200 -0.622 -2.659 -3.672 0.096 RESID 57 (M): 1.106 -0.053 -1.307 -3.396 -5.530 0.076 RESID 58 (S): -1.567 0.429 -2.842 -3.781 -1.445 -0.644 RESID 59 (I): 5.836 0.526 -2.582 -5.605 -1.897 -0.045 RESID 60 (H): 3.247 -0.647 -3.555 -3.991 -7.475 0.028 RESID 61 (L): 5.350 -0.651 ----- -2.168 -4.188 0.462 RESID 62 (I): 1.780 -0.514 ----- -0.965 -5.286 -0.073 RESID 63 (H): -1.377 0.218 ----- -6.936 -5.026 -0.417 RESID 64 (T): -0.299 -0.267 1.916 -3.148 -0.931 -0.387 RESID 65 (R): 3.152 0.490 -0.894 -2.320 -3.169 0.682 RESID 66 (V): -0.833 0.330 -3.511 -4.912 -3.724 -0.274 RESID 67 (A): 0.653 -0.182 -4.004 -3.240 -2.990 -0.637 RESID 68 (A): -0.494 0.171 -1.578 -2.807 -3.310 -0.099 RESID 69 (Q): -0.220 0.421 -2.897 -3.609 -3.512 -0.205 RESID 70 (A): 0.714 0.137 -2.568 -2.741 -3.148 -0.172 RESID 71 (C): -0.762 0.034 -2.963 -3.032 -4.047 0.220 RESID 72 (A): -0.346 0.235 -1.031 -3.520 -3.318 -0.363 RESID 73 (V): 1.574 0.191 -2.095 -3.413 -2.751 -0.128 RESID 74 (G): 0.927 ----- -3.308 -2.142 ----- 0.836 RESID 75 (A): -2.002 0.231 -1.614 -2.601 -3.548 -0.002 RESID 76 (I): 1.128 0.197 -1.730 -2.837 -2.337 -0.643 RESID 77 (M): 1.749 0.124 -3.914 -2.348 2.498 0.152 RESID 78 (L): 0.211 0.103 -2.722 -3.967 -3.671 -0.070 RESID 79 (G): 0.415 ----- -1.629 -2.845 ----- -0.052 RESID 80 (A): 0.453 0.145 -1.873 -2.907 -3.483 0.041 RESID 81 (V): -0.637 0.069 -2.732 -2.683 -3.923 -0.048 RESID 82 (Y): 2.581 0.102 -2.407 -3.290 -3.307 -0.196 RESID 83 (T): 1.737 0.319 ----- -2.508 -3.116 0.108 RESID 84 (M): -0.403 ----- -2.081 -3.389 -3.542 -0.264 RESID 85 (Y): 1.895 0.121 -4.350 -3.015 -3.365 0.073 RESID 86 (S): 1.838 -0.436 -2.047 -2.847 -4.052 0.410 RESID 87 (D): -2.217 -0.014 -2.531 -2.595 -3.938 -0.046 RESID 88 (Y): 3.119 0.070 -1.655 -1.522 -3.123 0.206 RESID 89 (V): 0.450 -0.300 -0.923 -1.099 -5.034 0.595 RESID 90 (K): -2.037 0.061 -0.657 -3.177 -4.072 -0.773 RESID 91 (R): 4.389 -0.222 -0.028 -0.947 -4.483 -0.195 RESID 92 (M): -1.494 -0.149 -1.564 -2.597 -6.707 -0.320 RESID 93 (A): -0.775 -0.445 -2.255 -1.613 -3.597 -0.623 RESID 94 (Q): -1.974 0.263 -3.581 -5.006 -2.959 -0.663 RESID 95 (D): 3.738 0.246 ----- -4.188 -2.201 -0.382 RESID 96 (A): 0.322 0.025 -2.854 -2.509 -2.921 -0.051 RESID 97 (G): -3.252 ----- -2.970 -3.608 ----- -0.088 RESID 98 (E): 2.308 0.254 -2.811 -2.971 -3.229 0.039 DATA CS_STAT_INFO N RMS: 2.384 ppm Count: 93 Average Difference: -0.190 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 100 Average Difference: -0.037 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 2.580 ppm Count: 83 Average Difference: 2.293 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 3.489 ppm Count: 96 Average Difference: 3.213 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 3.741 ppm Count: 89 Average Difference: 3.522 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 93 Average Difference: 0.180 +/- 0.407 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 118.243 -2.009 RESID 2 (S): HA 4.828 4.828 4.774 0.054 RESID 2 (S): C 171.696 171.696 173.910 -2.214 RESID 2 (S): CA 55.273 55.273 58.178 -2.905 RESID 2 (S): CB 60.624 60.624 64.100 -3.476 RESID 2 (S): H 7.958 7.958 8.385 -0.427 RESID 3 (A): N 125.895 125.895 127.280 -1.385 RESID 3 (A): C 174.633 174.633 177.135 -2.502 RESID 3 (A): CA 49.719 49.719 52.504 -2.785 RESID 3 (A): CB 15.512 15.512 19.166 -3.654 RESID 3 (A): H 8.273 8.273 8.588 -0.315 RESID 4 (N): N 118.166 118.166 120.031 -1.865 RESID 4 (N): HA 4.600 4.600 4.750 -0.150 RESID 4 (N): C 172.089 172.089 174.783 -2.694 RESID 4 (N): CA 50.269 50.269 53.268 -2.999 RESID 4 (N): CB 35.571 35.571 36.871 -1.300 RESID 4 (N): H 8.307 8.307 8.495 -0.188 RESID 5 (R): N 121.553 121.553 122.524 -0.971 RESID 5 (R): HA 4.169 4.169 4.379 -0.210 RESID 5 (R): C 173.013 173.013 174.209 -1.196 RESID 5 (R): CA 52.814 52.814 56.358 -3.544 RESID 5 (R): CB 27.218 27.218 30.766 -3.548 RESID 5 (R): H 8.058 8.058 8.220 -0.162 RESID 6 (R): N 122.689 122.689 122.716 -0.027 RESID 6 (R): HA 3.941 3.941 3.970 -0.029 RESID 6 (R): C 173.392 173.392 174.121 -0.729 RESID 6 (R): CA 52.265 52.265 55.346 -3.081 RESID 6 (R): CB 26.206 26.206 31.562 -5.356 RESID 6 (R): H 8.122 8.122 8.085 0.037 RESID 7 (W): N 120.901 120.901 121.691 -0.790 RESID 7 (W): HA 4.418 4.418 3.983 0.435 RESID 7 (W): C 172.557 172.557 174.150 -1.593 RESID 7 (W): CA 54.521 54.521 57.224 -2.703 RESID 7 (W): CB 26.079 26.079 29.412 -3.333 RESID 7 (W): H 7.585 7.585 7.782 -0.197 RESID 8 (W): N 118.192 118.192 123.407 -5.215 RESID 8 (W): HA 4.451 4.451 4.771 -0.320 RESID 8 (W): C 171.456 171.456 173.759 -2.303 RESID 8 (W): CA 53.942 53.942 56.075 -2.133 RESID 8 (W): CB 25.510 25.510 29.061 -3.551 RESID 8 (W): H 6.811 6.811 7.607 -0.796 RESID 9 (V): N 122.005 122.005 124.157 -2.152 RESID 9 (V): HA 4.152 4.152 4.413 -0.261 RESID 9 (V): C 170.671 170.671 173.887 -3.216 RESID 9 (V): CA 56.083 56.083 59.949 -3.866 RESID 9 (V): CB 29.180 29.180 32.698 -3.518 RESID 9 (V): H 6.949 6.949 8.018 -1.069 RESID 11 (P): CA 60.332 60.332 62.613 -2.281 RESID 11 (P): CB 29.383 29.383 32.422 -3.039 RESID 12 (D): N 119.443 119.443 119.135 0.308 RESID 12 (D): HA 4.524 4.524 4.654 -0.130 RESID 12 (D): C 174.215 174.215 175.010 -0.795 RESID 12 (D): CA 51.426 51.426 54.633 -3.207 RESID 12 (D): CB 37.279 37.279 41.802 -4.523 RESID 12 (D): H 8.241 8.241 8.761 -0.520 RESID 13 (D): N 119.369 119.369 117.944 1.425 RESID 13 (D): HA 4.580 4.580 4.682 -0.102 RESID 13 (D): C 175.379 175.379 174.188 1.191 RESID 13 (D): CA 51.107 51.107 54.126 -3.019 RESID 13 (D): CB 37.342 37.342 42.529 -5.187 RESID 13 (D): H 7.980 7.980 8.177 -0.197 RESID 14 (E): N 121.036 121.036 118.614 2.422 RESID 14 (E): HA 4.160 4.160 4.584 -0.424 RESID 14 (E): C 173.633 173.633 174.520 -0.887 RESID 14 (E): CA 54.116 54.116 55.639 -1.523 RESID 14 (E): CB 26.206 26.206 31.576 -5.370 RESID 14 (E): H 8.197 8.197 8.381 -0.184 RESID 15 (D): N 120.130 120.130 121.020 -0.890 RESID 15 (D): HA 4.642 4.642 4.897 -0.255 RESID 15 (D): C 173.595 173.595 175.730 -2.135 RESID 15 (D): CA 51.455 51.455 53.475 -2.020 RESID 15 (D): CB 37.469 37.469 39.948 -2.479 RESID 15 (D): H 8.308 8.308 8.700 -0.392 RESID 16 (C): N 118.700 118.700 119.053 -0.353 RESID 16 (C): HA 4.451 4.451 3.989 0.462 RESID 16 (C): CA 55.736 55.736 61.759 -6.023 RESID 16 (C): CB 24.687 24.687 27.067 -2.380 RESID 16 (C): H 7.968 7.968 8.971 -1.003 RESID 17 (V): N 123.275 123.275 120.769 2.506 RESID 17 (V): HA 3.728 3.728 4.152 -0.424 RESID 17 (V): C 174.430 174.430 175.916 -1.486 RESID 17 (V): CA 62.504 62.504 62.674 -0.170 RESID 17 (V): CB 28.231 28.231 33.097 -4.866 RESID 17 (V): H 8.550 8.550 8.358 0.192 RESID 18 (S): N 116.499 116.499 113.640 2.859 RESID 18 (S): HA 3.822 3.822 4.027 -0.205 RESID 18 (S): CA 58.484 58.484 59.356 -0.872 RESID 18 (S): CB 59.109 59.109 63.322 -4.213 RESID 18 (S): H 8.447 8.447 8.073 0.374 RESID 19 (E): N 121.940 121.940 122.056 -0.116 RESID 19 (E): HA 4.010 4.010 4.068 -0.058 RESID 19 (E): C 175.544 175.544 178.101 -2.557 RESID 19 (E): CA 55.620 55.620 59.043 -3.423 RESID 19 (E): CB 25.447 25.447 29.333 -3.886 RESID 19 (E): H 7.686 7.686 8.957 -1.271 RESID 20 (K): N 119.855 119.855 121.512 -1.657 RESID 20 (K): HA 3.920 3.920 4.087 -0.167 RESID 20 (K): C 173.696 173.696 178.908 -5.212 RESID 20 (K): CA 56.054 56.054 59.138 -3.084 RESID 20 (K): CB 28.927 28.927 32.333 -3.406 RESID 20 (K): H 7.898 7.898 7.322 0.576 RESID 21 (L): N 119.542 119.542 121.148 -1.606 RESID 21 (L): HA 4.041 4.041 4.086 -0.045 RESID 21 (L): CA 54.347 54.347 57.546 -3.199 RESID 21 (L): CB 38.418 38.418 41.231 -2.813 RESID 21 (L): H 8.056 8.056 8.099 -0.043 RESID 22 (L): N 120.384 120.384 120.396 -0.012 RESID 22 (L): HA 4.050 4.050 3.891 0.159 RESID 22 (L): CA 54.347 54.347 57.915 -3.568 RESID 22 (L): CB 37.912 37.912 41.881 -3.969 RESID 22 (L): H 8.097 8.097 8.440 -0.343 RESID 23 (R): N 119.486 119.486 116.884 2.602 RESID 23 (R): HA 3.995 3.995 3.975 0.020 RESID 23 (R): C 175.443 175.443 178.702 -3.259 RESID 23 (R): CA 55.822 55.822 58.187 -2.365 RESID 23 (R): CB 26.332 26.332 30.203 -3.872 RESID 23 (R): H 8.032 8.032 7.926 0.106 RESID 24 (K): N 119.009 119.009 118.704 0.305 RESID 24 (K): HA 4.140 4.140 4.104 0.036 RESID 24 (K): C 175.633 175.633 176.986 -1.353 RESID 24 (K): CA 54.723 54.723 58.757 -4.034 RESID 24 (K): CB 28.610 28.610 32.911 -4.301 RESID 24 (K): H 7.860 7.860 8.012 -0.152 RESID 25 (T): N 112.776 112.776 112.787 -0.011 RESID 25 (T): HA 4.005 4.005 4.467 -0.462 RESID 25 (T): C 172.646 172.646 172.363 0.283 RESID 25 (T): CA 61.810 61.810 62.472 -0.662 RESID 25 (T): CB 65.753 65.753 70.613 -4.860 RESID 25 (T): H 7.867 7.867 8.106 -0.239 RESID 26 (R): N 119.996 119.996 124.773 -4.777 RESID 26 (R): HA 4.147 4.147 4.486 -0.339 RESID 26 (R): C 174.278 174.278 174.026 0.252 RESID 26 (R): CA 54.347 54.347 56.530 -2.183 RESID 26 (R): CB 27.028 27.028 30.706 -3.678 RESID 26 (R): H 7.765 7.765 8.510 -0.745 RESID 27 (E): N 118.067 118.067 122.529 -4.462 RESID 27 (E): HA 4.287 4.287 4.514 -0.227 RESID 27 (E): C 173.582 173.582 174.934 -1.352 RESID 27 (E): CA 53.364 53.364 55.841 -2.477 RESID 27 (E): CB 26.206 26.206 31.394 -5.188 RESID 27 (E): H 7.764 7.764 8.423 -0.659 RESID 28 (S): N 115.900 115.900 116.251 -0.351 RESID 28 (S): HA 4.740 4.740 4.371 0.369 RESID 28 (S): C 170.481 170.481 172.396 -1.915 RESID 28 (S): CA 53.132 53.132 58.017 -4.886 RESID 28 (S): CB 60.624 60.624 63.165 -2.541 RESID 28 (S): H 7.630 7.630 8.590 -0.960 RESID 29 (P): HA 4.536 4.536 4.654 -0.118 RESID 29 (P): CA 60.291 60.291 62.448 -2.157 RESID 29 (P): CB 29.447 29.447 32.462 -3.015 RESID 30 (L): N 120.365 120.365 120.193 0.172 RESID 30 (L): HA 4.209 4.209 4.403 -0.194 RESID 30 (L): CA 52.756 52.756 55.793 -3.037 RESID 30 (L): CB 38.924 38.924 42.308 -3.384 RESID 30 (L): H 8.034 8.034 8.279 -0.245 RESID 31 (V): N 117.988 117.988 120.652 -2.664 RESID 31 (V): HA 4.233 4.233 3.756 0.477 RESID 31 (V): C 171.899 171.899 175.502 -3.603 RESID 31 (V): CA 57.587 57.587 68.271 -10.684 RESID 31 (V): CB 28.710 28.710 29.659 -0.949 RESID 31 (V): H 7.499 7.499 8.284 -0.785 RESID 32 (P): HA 4.537 4.537 4.329 0.208 RESID 32 (P): CA 60.096 60.096 65.706 -5.610 RESID 32 (P): CB 27.750 27.750 31.086 -3.336 RESID 33 (I): N 121.507 121.507 118.761 2.746 RESID 33 (I): HA 3.919 3.919 3.672 0.247 RESID 33 (I): C 173.025 173.025 178.457 -5.432 RESID 33 (I): CA 59.872 59.872 63.792 -3.920 RESID 33 (I): CB 34.495 34.495 36.772 -2.277 RESID 33 (I): H 7.982 7.982 8.047 -0.065 RESID 34 (G): N 111.381 111.381 107.779 3.602 RESID 34 (G): C 172.987 172.987 176.313 -3.326 RESID 34 (G): CA 43.008 43.008 46.935 -3.927 RESID 34 (G): H 8.540 8.540 8.630 -0.090 RESID 35 (L): N 122.626 122.626 123.963 -1.337 RESID 35 (L): HA 4.249 4.249 4.002 0.247 RESID 35 (L): C 175.637 175.637 178.889 -3.252 RESID 35 (L): CA 54.232 54.232 57.373 -3.141 RESID 35 (L): CB 38.608 38.608 41.174 -2.566 RESID 35 (L): H 7.964 7.964 7.834 0.130 RESID 36 (G): N 106.708 106.708 106.153 0.555 RESID 36 (G): C 172.647 172.647 176.012 -3.365 RESID 36 (G): CA 44.426 44.426 47.229 -2.803 RESID 36 (G): H 8.521 8.521 8.630 -0.109 RESID 37 (G): N 108.586 108.586 108.887 -0.301 RESID 37 (G): C 173.291 173.291 175.957 -2.666 RESID 37 (G): CA 44.136 44.136 46.805 -2.669 RESID 37 (G): H 8.270 8.270 8.349 -0.079 RESID 38 (C): N 119.678 119.678 122.029 -2.351 RESID 38 (C): HA 4.244 4.244 4.353 -0.109 RESID 38 (C): C 174.215 174.215 176.273 -2.058 RESID 38 (C): CA 59.236 59.236 61.635 -2.399 RESID 38 (C): CB 23.359 23.359 27.620 -4.261 RESID 38 (C): H 7.836 7.836 8.205 -0.369 RESID 39 (L): N 120.798 120.798 121.509 -0.711 RESID 39 (L): HA 4.113 4.113 3.878 0.235 RESID 39 (L): C 175.506 175.506 179.101 -3.595 RESID 39 (L): CA 54.868 54.868 58.378 -3.510 RESID 39 (L): CB 37.849 37.849 42.016 -4.167 RESID 39 (L): H 7.999 7.999 8.170 -0.171 RESID 40 (V): N 118.510 118.510 117.951 0.559 RESID 40 (V): HA 3.596 3.596 3.630 -0.034 RESID 40 (V): C 174.544 174.544 178.181 -3.637 RESID 40 (V): CA 63.719 63.719 66.668 -2.949 RESID 40 (V): CB 27.914 27.914 30.873 -2.959 RESID 40 (V): H 7.803 7.803 8.141 -0.338 RESID 41 (V): N 119.131 119.131 120.496 -1.365 RESID 41 (V): HA 3.692 3.692 3.682 0.010 RESID 41 (V): C 175.924 175.924 178.070 -2.146 RESID 41 (V): CA 63.459 63.459 66.908 -3.449 RESID 41 (V): CB 28.041 28.041 30.884 -2.843 RESID 41 (V): H 7.624 7.624 7.974 -0.350 RESID 42 (A): N 122.172 122.172 121.566 0.606 RESID 42 (A): HA 4.105 4.105 3.917 0.188 RESID 42 (A): C 176.582 176.582 179.606 -3.024 RESID 42 (A): CA 52.265 52.265 55.302 -3.037 RESID 42 (A): CB 14.880 14.880 18.031 -3.151 RESID 42 (A): H 8.008 8.008 8.436 -0.428 RESID 43 (A): N 119.990 119.990 121.567 -1.577 RESID 43 (A): HA 3.991 3.991 4.138 -0.147 RESID 43 (A): C 176.455 176.455 178.907 -2.452 RESID 43 (A): CA 52.293 52.293 54.813 -2.520 RESID 43 (A): CB 14.880 14.880 18.165 -3.284 RESID 43 (A): H 8.400 8.400 7.907 0.493 RESID 44 (Y): N 118.221 118.221 120.516 -2.295 RESID 44 (Y): HA 4.219 4.219 4.016 0.203 RESID 44 (Y): C 175.177 175.177 177.614 -2.437 RESID 44 (Y): CA 58.281 58.281 61.403 -3.122 RESID 44 (Y): CB 34.622 34.622 38.321 -3.699 RESID 44 (Y): H 8.345 8.345 8.428 -0.083 RESID 45 (R): N 119.104 119.104 118.402 0.702 RESID 45 (R): HA 3.833 3.833 3.580 0.253 RESID 45 (R): C 176.531 176.531 178.734 -2.203 RESID 45 (R): CA 56.430 56.430 59.150 -2.720 RESID 45 (R): CB 26.206 26.206 29.480 -3.274 RESID 45 (R): H 8.275 8.275 8.403 -0.128 RESID 46 (I): N 119.719 119.719 121.846 -2.127 RESID 46 (I): HA 3.701 3.701 3.719 -0.018 RESID 46 (I): C 174.873 174.873 178.158 -3.285 RESID 46 (I): CA 61.434 61.434 64.371 -2.937 RESID 46 (I): CB 33.862 33.862 36.865 -3.003 RESID 46 (I): H 8.119 8.119 7.863 0.256 RESID 47 (Y): N 121.419 121.419 119.153 2.266 RESID 47 (Y): HA 3.982 3.982 3.946 0.036 RESID 47 (Y): C 175.544 175.544 177.732 -2.188 RESID 47 (Y): CA 58.599 58.599 62.239 -3.640 RESID 47 (Y): CB 34.875 34.875 38.098 -3.223 RESID 47 (Y): H 8.383 8.383 8.785 -0.402 RESID 48 (R): N 118.278 118.278 117.939 0.339 RESID 48 (R): HA 3.692 3.692 3.816 -0.124 RESID 48 (R): C 175.671 175.671 178.788 -3.117 RESID 48 (R): CA 54.955 54.955 59.083 -4.128 RESID 48 (R): CB 25.953 25.953 30.248 -4.295 RESID 48 (R): H 8.074 8.074 7.837 0.237 RESID 49 (L): N 120.350 120.350 119.938 0.412 RESID 49 (L): HA 4.148 4.148 4.019 0.129 RESID 49 (L): C 175.772 175.772 177.989 -2.217 RESID 49 (L): CA 53.508 53.508 57.704 -4.196 RESID 49 (L): CB 38.481 38.481 42.276 -3.795 RESID 49 (L): H 7.744 7.744 8.071 -0.327 RESID 50 (R): N 117.990 117.990 118.089 -0.099 RESID 50 (R): HA 4.154 4.154 4.234 -0.080 RESID 50 (R): C 174.139 174.139 174.616 -0.477 RESID 50 (R): CA 54.058 54.058 57.329 -3.271 RESID 50 (R): CB 26.206 26.206 31.073 -4.867 RESID 50 (R): H 7.686 7.686 8.174 -0.488 RESID 51 (S): N 115.124 115.124 112.324 2.800 RESID 51 (S): HA 4.274 4.274 4.692 -0.418 RESID 51 (S): C 172.392 172.392 173.989 -1.597 RESID 51 (S): CA 56.112 56.112 56.673 -0.561 RESID 51 (S): CB 60.075 60.075 65.232 -5.157 RESID 51 (S): H 7.873 7.873 8.080 -0.207 RESID 52 (R): N 122.132 122.132 125.578 -3.446 RESID 52 (R): HA 4.276 4.276 4.527 -0.251 RESID 52 (R): C 174.316 174.316 176.809 -2.493 RESID 52 (R): CA 53.422 53.422 56.389 -2.967 RESID 52 (R): CB 26.332 26.332 31.038 -4.706 RESID 52 (R): H 7.923 7.923 8.892 -0.969 RESID 53 (G): N 108.907 108.907 106.112 2.795 RESID 53 (G): C 171.405 171.405 175.052 -3.647 RESID 53 (G): CA 42.459 42.459 45.053 -2.594 RESID 53 (G): H 8.142 8.142 7.961 0.181 RESID 54 (S): N 115.609 115.609 116.772 -1.163 RESID 54 (S): HA 4.470 4.470 4.380 0.090 RESID 54 (S): C 172.367 172.367 175.696 -3.329 RESID 54 (S): CA 55.504 55.504 60.242 -4.738 RESID 54 (S): CB 60.537 60.537 63.216 -2.679 RESID 54 (S): H 8.042 8.042 8.331 -0.289 RESID 55 (T): N 117.148 117.148 111.863 5.285 RESID 55 (T): HA 4.244 4.244 4.369 -0.125 RESID 55 (T): C 171.785 171.785 173.717 -1.932 RESID 55 (T): CA 59.612 59.612 62.074 -2.462 RESID 55 (T): CB 66.322 66.322 68.040 -1.718 RESID 55 (T): H 8.123 8.123 8.132 -0.009 RESID 56 (K): N 123.462 123.462 123.407 0.055 RESID 56 (K): HA 4.244 4.244 4.585 -0.341 RESID 56 (K): C 173.848 173.848 174.679 -0.831 RESID 56 (K): CA 53.566 53.566 57.100 -3.534 RESID 56 (K): CB 29.117 29.117 33.505 -4.388 RESID 56 (K): H 8.184 8.184 8.080 0.104 RESID 57 (M): N 121.145 121.145 120.791 0.354 RESID 57 (M): HA 4.425 4.425 4.769 -0.344 RESID 57 (M): C 172.835 172.835 174.642 -1.807 RESID 57 (M): CA 52.930 52.930 55.784 -2.854 RESID 57 (M): CB 29.876 29.876 32.844 -2.968 RESID 57 (M): H 8.153 8.153 8.137 0.016 RESID 58 (S): N 116.811 116.811 116.849 -0.038 RESID 58 (S): HA 4.470 4.470 4.693 -0.223 RESID 58 (S): C 171.620 171.620 173.071 -1.451 RESID 58 (S): CA 55.041 55.041 57.931 -2.890 RESID 58 (S): CB 60.653 60.653 64.794 -4.141 RESID 58 (S): H 7.895 7.895 8.065 -0.170 RESID 59 (I): N 122.346 122.346 120.444 1.902 RESID 59 (I): HA 3.990 3.990 4.249 -0.259 RESID 59 (I): C 173.127 173.127 176.144 -3.017 RESID 59 (I): CA 58.542 58.542 61.623 -3.081 RESID 59 (I): CB 34.938 34.938 37.109 -2.171 RESID 59 (I): H 8.110 8.110 8.487 -0.377 RESID 60 (H): N 121.006 121.006 122.473 -1.467 RESID 60 (H): HA 4.014 4.014 4.182 -0.168 RESID 60 (H): C 172.443 172.443 173.826 -1.383 RESID 60 (H): CA 53.364 53.364 56.861 -3.497 RESID 60 (H): CB 25.510 25.510 29.199 -3.689 RESID 60 (H): H 8.235 8.235 8.779 -0.544 RESID 61 (L): N 120.472 120.472 117.145 3.327 RESID 61 (L): HA 4.189 4.189 4.100 0.089 RESID 61 (L): CA 53.190 53.190 55.739 -2.550 RESID 61 (L): CB 38.864 38.864 40.480 -1.616 RESID 61 (L): H 8.045 8.045 8.025 0.020 RESID 62 (I): N 117.281 117.281 119.453 -2.172 RESID 62 (I): HA 3.897 3.897 4.419 -0.522 RESID 62 (I): CA 59.149 59.149 60.895 -1.746 RESID 62 (I): CB 34.432 34.432 38.079 -3.647 RESID 62 (I): H 7.555 7.555 8.012 -0.457 RESID 63 (H): N 119.488 119.488 121.814 -2.326 RESID 63 (H): HA 4.637 4.637 4.867 -0.230 RESID 63 (H): CA 52.438 52.438 56.361 -3.924 RESID 63 (H): CB 25.130 25.130 29.704 -4.574 RESID 63 (H): H 8.179 8.179 8.189 -0.010 RESID 64 (T): N 112.132 112.132 116.111 -3.979 RESID 64 (T): HA 4.296 4.296 4.575 -0.279 RESID 64 (T): C 175.063 175.063 175.093 -0.030 RESID 64 (T): CA 58.802 58.802 61.578 -2.776 RESID 64 (T): CB 67.588 67.588 70.716 -3.128 RESID 64 (T): H 7.576 7.576 7.809 -0.233 RESID 65 (R): N 123.493 123.493 125.225 -1.732 RESID 65 (R): HA 4.296 4.296 4.161 0.135 RESID 65 (R): C 175.633 175.633 178.015 -2.382 RESID 65 (R): CA 55.331 55.331 59.457 -4.126 RESID 65 (R): CB 26.143 26.143 30.222 -4.079 RESID 65 (R): H 8.713 8.713 8.781 -0.068 RESID 66 (V): N 117.974 117.974 119.364 -1.390 RESID 66 (V): HA 3.997 3.997 3.682 0.315 RESID 66 (V): C 174.215 174.215 177.815 -3.600 RESID 66 (V): CA 61.694 61.694 66.509 -4.815 RESID 66 (V): CB 28.041 28.041 30.920 -2.879 RESID 66 (V): H 7.987 7.987 8.147 -0.160 RESID 67 (A): N 123.016 123.016 122.499 0.517 RESID 67 (A): HA 4.000 4.000 4.160 -0.160 RESID 67 (A): C 175.367 175.367 179.617 -4.250 RESID 67 (A): CA 52.120 52.120 55.302 -3.182 RESID 67 (A): CB 14.753 14.753 18.064 -3.311 RESID 67 (A): H 7.645 7.645 8.288 -0.643 RESID 68 (A): N 120.682 120.682 120.993 -0.311 RESID 68 (A): HA 4.179 4.179 3.809 0.370 RESID 68 (A): C 178.354 178.354 179.792 -1.438 RESID 68 (A): CA 52.149 52.149 55.274 -3.125 RESID 68 (A): CB 14.753 14.753 18.092 -3.339 RESID 68 (A): H 7.931 7.931 8.415 -0.484 RESID 69 (Q): N 119.129 119.129 119.312 -0.183 RESID 69 (Q): HA 4.276 4.276 3.866 0.410 RESID 69 (Q): C 175.430 175.430 178.519 -3.089 RESID 69 (Q): CA 55.273 55.273 59.159 -3.886 RESID 69 (Q): CB 25.130 25.130 28.417 -3.287 RESID 69 (Q): H 8.213 8.213 8.145 0.068 RESID 70 (A): N 122.065 122.065 121.450 0.615 RESID 70 (A): HA 4.000 4.000 3.701 0.299 RESID 70 (A): C 176.734 176.734 179.173 -2.439 RESID 70 (A): CA 52.149 52.149 54.648 -2.499 RESID 70 (A): CB 14.753 14.753 17.747 -2.994 RESID 70 (A): H 8.397 8.397 8.416 -0.019 RESID 71 (C): N 115.893 115.893 116.742 -0.849 RESID 71 (C): HA 4.053 4.053 4.101 -0.048 RESID 71 (C): C 173.696 173.696 176.619 -2.923 RESID 71 (C): CA 60.451 60.451 63.881 -3.430 RESID 71 (C): CB 23.485 23.485 27.526 -4.041 RESID 71 (C): H 8.169 8.169 7.978 0.191 RESID 72 (A): N 122.868 122.868 122.626 0.242 RESID 72 (A): HA 4.260 4.260 4.031 0.229 RESID 72 (A): C 177.886 177.886 179.316 -1.430 RESID 72 (A): CA 52.033 52.033 55.658 -3.625 RESID 72 (A): CB 14.753 14.753 17.991 -3.238 RESID 72 (A): H 7.742 7.742 8.220 -0.478 RESID 73 (V): N 118.066 118.066 115.801 2.265 RESID 73 (V): HA 3.776 3.776 3.639 0.137 RESID 73 (V): C 175.696 175.696 178.063 -2.367 RESID 73 (V): CA 62.649 62.649 65.671 -3.022 RESID 73 (V): CB 28.104 28.104 30.278 -2.174 RESID 73 (V): H 8.050 8.050 8.261 -0.211 RESID 74 (G): N 109.146 109.146 108.595 0.551 RESID 74 (G): C 171.962 171.962 175.573 -3.611 RESID 74 (G): CA 44.570 44.570 46.983 -2.413 RESID 74 (G): H 8.648 8.648 7.923 0.725 RESID 75 (A): N 123.035 123.035 125.273 -2.238 RESID 75 (A): HA 4.089 4.089 4.051 0.038 RESID 75 (A): C 178.253 178.253 179.564 -1.311 RESID 75 (A): CA 52.438 52.438 54.838 -2.400 RESID 75 (A): CB 14.690 14.690 18.374 -3.684 RESID 75 (A): H 8.213 8.213 7.979 0.234 RESID 76 (I): N 120.121 120.121 119.966 0.155 RESID 76 (I): HA 3.829 3.829 3.535 0.294 RESID 76 (I): C 176.506 176.506 178.037 -1.531 RESID 76 (I): CA 61.318 61.318 66.163 -4.845 RESID 76 (I): CB 34.368 34.368 37.961 -3.593 RESID 76 (I): H 7.523 7.523 8.115 -0.592 RESID 77 (M): N 120.468 120.468 118.642 1.826 RESID 77 (M): HA 4.116 4.116 3.960 0.156 RESID 77 (M): C 175.038 175.038 178.291 -3.253 RESID 77 (M): CA 56.314 56.314 59.339 -3.025 RESID 77 (M): CB 34.242 34.242 32.537 1.705 RESID 77 (M): H 8.239 8.239 8.042 0.197 RESID 78 (L): N 119.389 119.389 119.328 0.061 RESID 78 (L): HA 3.964 3.964 3.904 0.060 RESID 78 (L): C 176.202 176.202 178.786 -2.584 RESID 78 (L): CA 54.868 54.868 58.551 -3.683 RESID 78 (L): CB 37.785 37.785 41.480 -3.695 RESID 78 (L): H 8.571 8.571 8.281 0.290 RESID 79 (G): N 105.857 105.857 105.840 0.017 RESID 79 (G): C 173.861 173.861 175.804 -1.943 RESID 79 (G): CA 44.252 44.252 47.523 -3.271 RESID 79 (G): H 8.006 8.006 8.389 -0.383 RESID 80 (A): N 125.631 125.631 125.003 0.628 RESID 80 (A): HA 4.295 4.295 3.964 0.331 RESID 80 (A): C 177.544 177.544 179.489 -1.945 RESID 80 (A): CA 52.004 52.004 55.012 -3.008 RESID 80 (A): CB 14.690 14.690 18.579 -3.889 RESID 80 (A): H 7.971 7.971 7.936 0.035 RESID 81 (V): N 118.858 118.858 119.812 -0.954 RESID 81 (V): HA 3.740 3.740 3.631 0.109 RESID 81 (V): C 174.974 174.974 177.990 -3.016 RESID 81 (V): CA 63.314 63.314 65.936 -2.622 RESID 81 (V): CB 27.788 27.788 30.955 -3.167 RESID 81 (V): H 8.206 8.206 8.292 -0.086 RESID 82 (Y): N 121.151 121.151 119.577 1.574 RESID 82 (Y): HA 4.277 4.277 3.986 0.291 RESID 82 (Y): C 176.038 176.038 178.134 -2.096 RESID 82 (Y): CA 58.802 58.802 62.180 -3.378 RESID 82 (Y): CB 34.432 34.432 38.252 -3.821 RESID 82 (Y): H 8.614 8.614 8.759 -0.145 RESID 83 (T): N 118.253 118.253 114.464 3.789 RESID 83 (T): HA 4.340 4.340 3.952 0.388 RESID 83 (T): CA 63.980 63.980 66.773 -2.793 RESID 83 (T): CB 65.437 65.437 68.483 -3.046 RESID 83 (T): H 8.361 8.361 8.513 -0.152 RESID 84 (M): N 121.616 121.616 121.532 0.084 RESID 84 (M): C 175.949 175.949 177.788 -1.839 RESID 84 (M): CA 56.603 56.603 58.263 -1.660 RESID 84 (M): CB 29.180 29.180 32.072 -2.892 RESID 84 (M): H 8.053 8.053 8.221 -0.168 RESID 85 (Y): N 120.690 120.690 119.600 1.090 RESID 85 (Y): HA 4.170 4.170 4.078 0.092 RESID 85 (Y): C 173.709 173.709 177.546 -3.837 RESID 85 (Y): CA 58.484 58.484 61.295 -2.811 RESID 85 (Y): CB 34.938 34.938 38.088 -3.150 RESID 85 (Y): H 8.543 8.543 8.494 0.049 RESID 86 (S): N 115.536 115.536 112.222 3.314 RESID 86 (S): HA 3.802 3.802 4.371 -0.569 RESID 86 (S): C 174.709 174.709 176.018 -1.309 RESID 86 (S): CA 58.542 58.542 60.920 -2.378 RESID 86 (S): CB 59.243 59.243 63.810 -4.567 RESID 86 (S): H 8.422 8.422 8.278 0.144 RESID 87 (D): N 121.132 121.132 123.002 -1.870 RESID 87 (D): HA 4.349 4.349 4.334 0.015 RESID 87 (D): C 175.177 175.177 178.082 -2.905 RESID 87 (D): CA 53.769 53.769 56.767 -2.998 RESID 87 (D): CB 36.330 36.330 40.757 -4.427 RESID 87 (D): H 8.295 8.295 8.032 0.263 RESID 88 (Y): N 122.430 122.430 119.914 2.516 RESID 88 (Y): HA 4.116 4.116 4.087 0.029 RESID 88 (Y): C 174.772 174.772 177.139 -2.367 RESID 88 (Y): CA 58.542 58.542 60.440 -1.898 RESID 88 (Y): CB 35.128 35.128 38.615 -3.487 RESID 88 (Y): H 7.919 7.919 8.278 -0.359 RESID 89 (V): N 118.321 118.321 117.124 1.197 RESID 89 (V): HA 3.426 3.426 3.731 -0.305 RESID 89 (V): C 176.101 176.101 177.181 -1.080 RESID 89 (V): CA 62.794 62.794 65.091 -2.297 RESID 89 (V): CB 27.851 27.851 31.483 -3.632 RESID 89 (V): H 8.121 8.121 8.313 -0.192 RESID 90 (K): N 120.272 120.272 116.793 3.479 RESID 90 (K): HA 4.009 4.009 3.814 0.195 RESID 90 (K): C 176.126 176.126 175.477 0.649 RESID 90 (K): CA 55.851 55.851 57.667 -1.816 RESID 90 (K): CB 28.610 28.610 31.548 -2.938 RESID 90 (K): H 7.708 7.708 8.588 -0.880 RESID 91 (R): N 119.904 119.904 119.175 0.729 RESID 91 (R): HA 4.028 4.028 4.458 -0.430 RESID 91 (R): C 175.544 175.544 174.984 0.560 RESID 91 (R): CA 55.186 55.186 55.139 0.047 RESID 91 (R): CB 26.269 26.269 30.499 -4.230 RESID 91 (R): H 7.685 7.685 7.994 -0.309 RESID 92 (M): N 118.654 118.654 121.201 -2.547 RESID 92 (M): HA 4.248 4.248 4.677 -0.429 RESID 92 (M): C 174.810 174.810 175.259 -0.449 RESID 92 (M): CA 53.508 53.508 56.234 -2.726 RESID 92 (M): CB 26.016 26.016 32.733 -6.718 RESID 92 (M): H 7.790 7.790 8.380 -0.590 RESID 93 (A): N 122.890 122.890 128.907 -6.017 RESID 93 (A): HA 4.211 4.211 4.437 -0.226 RESID 93 (A): C 175.633 175.633 177.113 -1.480 RESID 93 (A): CA 49.922 49.922 52.511 -2.589 RESID 93 (A): CB 15.259 15.259 19.768 -4.509 RESID 93 (A): H 7.648 7.648 8.798 -1.150 RESID 94 (Q): N 119.315 119.315 120.145 -0.830 RESID 94 (Q): HA 4.199 4.199 4.600 -0.401 RESID 94 (Q): C 173.676 173.676 174.913 -1.237 RESID 94 (Q): CA 53.364 53.364 55.709 -2.345 RESID 94 (Q): CB 25.890 25.890 28.641 -2.751 RESID 94 (Q): H 7.887 7.887 8.503 -0.616 RESID 95 (D): N 121.546 121.546 122.824 -1.278 RESID 95 (D): HA 4.560 4.560 4.634 -0.074 RESID 95 (D): CA 51.484 51.484 54.281 -2.797 RESID 95 (D): CB 37.722 37.722 41.805 -4.083 RESID 95 (D): H 8.199 8.199 8.494 -0.295 RESID 96 (A): N 125.033 125.033 123.262 1.771 RESID 96 (A): HA 4.255 4.255 4.340 -0.085 RESID 96 (A): C 175.645 175.645 179.114 -3.469 RESID 96 (A): CA 49.777 49.777 52.508 -2.731 RESID 96 (A): CB 15.576 15.576 19.109 -3.533 RESID 96 (A): H 8.062 8.062 7.863 0.199 RESID 97 (G): N 108.048 108.048 109.779 -1.731 RESID 97 (G): C 171.418 171.418 175.098 -3.680 RESID 97 (G): CA 42.140 42.140 46.359 -4.219 RESID 97 (G): H 8.196 8.196 8.481 -0.285 RESID 98 (E): N 121.445 121.445 122.185 -0.740 RESID 98 (E): HA 4.265 4.265 4.266 -0.001 RESID 98 (E): C 172.987 172.987 176.597 -3.610 RESID 98 (E): CA 53.277 53.277 56.786 -3.509 RESID 98 (E): CB 26.396 26.396 29.687 -3.291 RESID 98 (E): H 8.086 8.086 8.113 -0.027 N HA C CA CB H RESID 3 (A): -1.385 ----- -2.502 -2.785 -3.654 -0.315 RESID 4 (N): -1.865 -0.150 -2.694 -2.999 -1.300 -0.188 RESID 5 (R): -0.971 -0.210 -1.196 -3.544 -3.548 -0.162 RESID 6 (R): -0.027 -0.029 -0.729 -3.081 -5.356 0.037 RESID 7 (W): -0.790 0.435 -1.593 -2.703 -3.333 -0.197 RESID 8 (W): -5.215 -0.320 -2.303 -2.133 -3.551 -0.796 RESID 9 (V): -2.152 -0.261 -3.216 -3.866 -3.518 -1.069 RESID 11 (P): ----- ----- ----- -2.281 -3.039 ----- RESID 12 (D): 0.308 -0.130 -0.795 -3.207 -4.523 -0.520 RESID 13 (D): 1.425 -0.102 1.191 -3.019 -5.187 -0.197 RESID 14 (E): 2.422 -0.424 -0.887 -1.523 -5.370 -0.184 RESID 15 (D): -0.890 -0.255 -2.135 -2.020 -2.479 -0.392 RESID 16 (C): -0.353 0.462 ----- -6.023 -2.380 -1.003 RESID 17 (V): 2.506 -0.424 -1.486 -0.170 -4.866 0.192 RESID 18 (S): 2.859 -0.205 ----- -0.872 -4.213 0.374 RESID 19 (E): -0.116 -0.058 -2.557 -3.423 -3.886 -1.271 RESID 20 (K): -1.657 -0.167 -5.212 -3.084 -3.406 0.576 RESID 21 (L): -1.606 -0.045 ----- -3.199 -2.813 -0.043 RESID 22 (L): -0.012 0.159 ----- -3.568 -3.969 -0.343 RESID 23 (R): 2.602 0.020 -3.259 -2.365 -3.872 0.106 RESID 24 (K): 0.305 0.036 -1.353 -4.034 -4.301 -0.152 RESID 25 (T): -0.011 -0.462 0.283 -0.662 -4.860 -0.239 RESID 26 (R): -4.777 -0.339 0.252 -2.183 -3.678 -0.745 RESID 27 (E): -4.462 -0.227 -1.352 -2.477 -5.188 -0.659 RESID 28 (S): -0.351 0.369 -1.915 -4.886 -2.541 -0.960 RESID 29 (P): ----- -0.118 ----- -2.157 -3.015 ----- RESID 30 (L): 0.172 -0.194 ----- -3.037 -3.384 -0.245 RESID 31 (V): -2.664 0.477 -3.603 -10.684 -0.949 -0.785 RESID 32 (P): ----- 0.208 ----- -5.610 -3.336 ----- RESID 33 (I): 2.746 0.247 -5.432 -3.920 -2.277 -0.065 RESID 34 (G): 3.602 ----- -3.326 -3.927 ----- -0.090 RESID 35 (L): -1.337 0.247 -3.252 -3.141 -2.566 0.130 RESID 36 (G): 0.555 ----- -3.365 -2.803 ----- -0.109 RESID 37 (G): -0.301 ----- -2.666 -2.669 ----- -0.079 RESID 38 (C): -2.351 -0.109 -2.058 -2.399 -4.261 -0.369 RESID 39 (L): -0.711 0.235 -3.595 -3.510 -4.167 -0.171 RESID 40 (V): 0.559 -0.034 -3.637 -2.949 -2.959 -0.338 RESID 41 (V): -1.365 0.010 -2.146 -3.449 -2.843 -0.350 RESID 42 (A): 0.606 0.188 -3.024 -3.037 -3.151 -0.428 RESID 43 (A): -1.577 -0.147 -2.452 -2.520 -3.284 0.493 RESID 44 (Y): -2.295 0.203 -2.437 -3.122 -3.699 -0.083 RESID 45 (R): 0.702 0.253 -2.203 -2.720 -3.274 -0.128 RESID 46 (I): -2.127 -0.018 -3.285 -2.937 -3.003 0.256 RESID 47 (Y): 2.266 0.036 -2.188 -3.640 -3.223 -0.402 RESID 48 (R): 0.339 -0.124 -3.117 -4.128 -4.295 0.237 RESID 49 (L): 0.412 0.129 -2.217 -4.196 -3.795 -0.327 RESID 50 (R): -0.099 -0.080 -0.477 -3.271 -4.867 -0.488 RESID 51 (S): 2.800 -0.418 -1.597 -0.561 -5.157 -0.207 RESID 52 (R): -3.446 -0.251 -2.493 -2.967 -4.706 -0.969 RESID 53 (G): 2.795 ----- -3.647 -2.594 ----- 0.181 RESID 54 (S): -1.163 0.090 -3.329 -4.738 -2.679 -0.289 RESID 55 (T): 5.285 -0.125 -1.932 -2.462 -1.718 -0.009 RESID 56 (K): 0.055 -0.341 -0.831 -3.534 -4.388 0.104 RESID 57 (M): 0.354 -0.344 -1.807 -2.854 -2.968 0.016 RESID 58 (S): -0.038 -0.223 -1.451 -2.890 -4.141 -0.170 RESID 59 (I): 1.902 -0.259 -3.017 -3.081 -2.171 -0.377 RESID 60 (H): -1.467 -0.168 -1.383 -3.497 -3.689 -0.544 RESID 61 (L): 3.327 0.089 ----- -2.550 -1.616 0.020 RESID 62 (I): -2.172 -0.522 ----- -1.746 -3.647 -0.457 RESID 63 (H): -2.326 -0.230 ----- -3.924 -4.574 -0.010 RESID 64 (T): -3.979 -0.279 -0.030 -2.776 -3.128 -0.233 RESID 65 (R): -1.732 0.135 -2.382 -4.126 -4.079 -0.068 RESID 66 (V): -1.390 0.315 -3.600 -4.815 -2.879 -0.160 RESID 67 (A): 0.517 -0.160 -4.250 -3.182 -3.311 -0.643 RESID 68 (A): -0.311 0.370 -1.438 -3.125 -3.339 -0.484 RESID 69 (Q): -0.183 0.410 -3.089 -3.886 -3.287 0.068 RESID 70 (A): 0.615 0.299 -2.439 -2.499 -2.994 -0.019 RESID 71 (C): -0.849 -0.048 -2.923 -3.430 -4.041 0.191 RESID 72 (A): 0.242 0.229 -1.430 -3.625 -3.238 -0.478 RESID 73 (V): 2.265 0.137 -2.367 -3.022 -2.174 -0.211 RESID 74 (G): 0.551 ----- -3.611 -2.413 ----- 0.725 RESID 75 (A): -2.238 0.038 -1.311 -2.400 -3.684 0.234 RESID 76 (I): 0.155 0.294 -1.531 -4.845 -3.593 -0.592 RESID 77 (M): 1.826 0.156 -3.253 -3.025 1.705 0.197 RESID 78 (L): 0.061 0.060 -2.584 -3.683 -3.695 0.290 RESID 79 (G): 0.017 ----- -1.943 -3.271 ----- -0.383 RESID 80 (A): 0.628 0.331 -1.945 -3.008 -3.889 0.035 RESID 81 (V): -0.954 0.109 -3.016 -2.622 -3.167 -0.086 RESID 82 (Y): 1.574 0.291 -2.096 -3.378 -3.821 -0.145 RESID 83 (T): 3.789 0.388 ----- -2.793 -3.046 -0.152 RESID 84 (M): 0.084 ----- -1.839 -1.660 -2.892 -0.168 RESID 85 (Y): 1.090 0.092 -3.837 -2.811 -3.150 0.049 RESID 86 (S): 3.314 -0.569 -1.309 -2.378 -4.567 0.144 RESID 87 (D): -1.870 0.015 -2.905 -2.998 -4.427 0.263 RESID 88 (Y): 2.516 0.029 -2.367 -1.898 -3.487 -0.359 RESID 89 (V): 1.197 -0.305 -1.080 -2.297 -3.632 -0.192 RESID 90 (K): 3.479 0.195 0.649 -1.816 -2.938 -0.880 RESID 91 (R): 0.729 -0.430 0.560 0.047 -4.230 -0.309 RESID 92 (M): -2.547 -0.429 -0.449 -2.726 -6.718 -0.590 RESID 93 (A): -6.017 -0.226 -1.480 -2.589 -4.509 -1.150 RESID 94 (Q): -0.830 -0.401 -1.237 -2.345 -2.751 -0.616 RESID 95 (D): -1.278 -0.074 ----- -2.797 -4.083 -0.295 RESID 96 (A): 1.771 -0.085 -3.469 -2.731 -3.533 0.199 RESID 97 (G): -1.731 ----- -3.680 -4.219 ----- -0.285 RESID 98 (E): -0.740 -0.001 -3.610 -3.509 -3.291 -0.027 DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 93 Average Difference: 0.144 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 100 Average Difference: -0.006 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 2.532 ppm Count: 83 Average Difference: 2.204 +/- 1.253 ppm DATA CS_STAT_INFO CA RMS: 3.302 ppm Count: 96 Average Difference: 3.051 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 3.669 ppm Count: 89 Average Difference: 3.505 +/- 1.091 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 93 Average Difference: 0.223 +/- 0.376 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 115.775 0.459 RESID 2 (S): HA 4.828 4.828 4.833 -0.005 RESID 2 (S): C 171.696 171.696 173.406 -1.710 RESID 2 (S): CA 55.273 55.273 57.958 -2.685 RESID 2 (S): CB 60.624 60.624 64.948 -4.324 RESID 2 (S): H 7.958 7.958 8.565 -0.607 RESID 3 (A): N 125.895 125.895 125.716 0.179 RESID 3 (A): C 174.633 174.633 177.581 -2.948 RESID 3 (A): CA 49.719 49.719 53.109 -3.390 RESID 3 (A): CB 15.512 15.512 19.298 -3.786 RESID 3 (A): H 8.273 8.273 8.523 -0.250 RESID 4 (N): N 118.166 118.166 115.756 2.410 RESID 4 (N): HA 4.600 4.600 4.675 -0.075 RESID 4 (N): C 172.089 172.089 174.104 -2.015 RESID 4 (N): CA 50.269 50.269 53.661 -3.392 RESID 4 (N): CB 35.571 35.571 39.126 -3.555 RESID 4 (N): H 8.307 8.307 8.352 -0.045 RESID 5 (R): N 121.553 121.553 122.439 -0.886 RESID 5 (R): HA 4.169 4.169 3.990 0.179 RESID 5 (R): C 173.013 173.013 175.330 -2.317 RESID 5 (R): CA 52.814 52.814 57.264 -4.450 RESID 5 (R): CB 27.218 27.218 29.760 -2.542 RESID 5 (R): H 8.058 8.058 8.642 -0.584 RESID 6 (R): N 122.689 122.689 123.352 -0.663 RESID 6 (R): HA 3.941 3.941 4.281 -0.340 RESID 6 (R): C 173.392 173.392 176.502 -3.110 RESID 6 (R): CA 52.265 52.265 55.495 -3.231 RESID 6 (R): CB 26.206 26.206 29.438 -3.232 RESID 6 (R): H 8.122 8.122 8.582 -0.460 RESID 7 (W): N 120.901 120.901 127.836 -6.935 RESID 7 (W): HA 4.418 4.418 4.699 -0.281 RESID 7 (W): C 172.557 172.557 175.407 -2.850 RESID 7 (W): CA 54.521 54.521 55.969 -1.448 RESID 7 (W): CB 26.079 26.079 29.601 -3.522 RESID 7 (W): H 7.585 7.585 8.620 -1.035 RESID 8 (W): N 118.192 118.192 127.164 -8.972 RESID 8 (W): HA 4.451 4.451 4.370 0.081 RESID 8 (W): C 171.456 171.456 176.564 -5.108 RESID 8 (W): CA 53.942 53.942 56.980 -3.038 RESID 8 (W): CB 25.510 25.510 29.584 -4.074 RESID 8 (W): H 6.811 6.811 7.976 -1.165 RESID 9 (V): N 122.005 122.005 128.479 -6.474 RESID 9 (V): HA 4.152 4.152 4.077 0.075 RESID 9 (V): C 170.671 170.671 174.991 -4.320 RESID 9 (V): CA 56.083 56.083 60.785 -4.702 RESID 9 (V): CB 29.180 29.180 31.410 -2.231 RESID 9 (V): H 6.949 6.949 8.467 -1.518 RESID 11 (P): CA 60.332 60.332 62.438 -2.106 RESID 11 (P): CB 29.383 29.383 30.158 -0.775 RESID 12 (D): N 119.443 119.443 122.990 -3.547 RESID 12 (D): HA 4.524 4.524 4.490 0.034 RESID 12 (D): C 174.215 174.215 175.704 -1.489 RESID 12 (D): CA 51.426 51.426 55.670 -4.244 RESID 12 (D): CB 37.279 37.279 41.566 -4.287 RESID 12 (D): H 8.241 8.241 8.169 0.072 RESID 13 (D): N 119.369 119.369 124.528 -5.159 RESID 13 (D): HA 4.580 4.580 4.748 -0.168 RESID 13 (D): C 175.379 175.379 175.259 0.120 RESID 13 (D): CA 51.107 51.107 53.935 -2.828 RESID 13 (D): CB 37.342 37.342 42.682 -5.340 RESID 13 (D): H 7.980 7.980 8.235 -0.255 RESID 14 (E): N 121.036 121.036 125.322 -4.286 RESID 14 (E): HA 4.160 4.160 4.290 -0.130 RESID 14 (E): C 173.633 173.633 175.394 -1.761 RESID 14 (E): CA 54.116 54.116 57.115 -2.999 RESID 14 (E): CB 26.206 26.206 29.273 -3.067 RESID 14 (E): H 8.197 8.197 8.663 -0.466 RESID 15 (D): N 120.130 120.130 122.012 -1.882 RESID 15 (D): HA 4.642 4.642 4.804 -0.162 RESID 15 (D): C 173.595 173.595 175.480 -1.885 RESID 15 (D): CA 51.455 51.455 53.538 -2.083 RESID 15 (D): CB 37.469 37.469 42.946 -5.477 RESID 15 (D): H 8.308 8.308 8.014 0.294 RESID 16 (C): N 118.700 118.700 119.584 -0.884 RESID 16 (C): HA 4.451 4.451 4.539 -0.088 RESID 16 (C): CA 55.736 55.736 59.138 -3.401 RESID 16 (C): CB 24.687 24.687 29.322 -4.635 RESID 16 (C): H 7.968 7.968 8.494 -0.526 RESID 17 (V): N 123.275 123.275 116.407 6.868 RESID 17 (V): HA 3.728 3.728 4.281 -0.553 RESID 17 (V): C 174.430 174.430 174.102 0.328 RESID 17 (V): CA 62.504 62.504 62.467 0.037 RESID 17 (V): CB 28.231 28.231 33.864 -5.633 RESID 17 (V): H 8.550 8.550 8.086 0.464 RESID 18 (S): N 116.499 116.499 115.715 0.784 RESID 18 (S): HA 3.822 3.822 4.026 -0.204 RESID 18 (S): CA 58.484 58.484 59.133 -0.649 RESID 18 (S): CB 59.109 59.109 62.391 -3.282 RESID 18 (S): H 8.447 8.447 8.167 0.280 RESID 19 (E): N 121.940 121.940 122.663 -0.723 RESID 19 (E): HA 4.010 4.010 4.040 -0.030 RESID 19 (E): C 175.544 175.544 178.432 -2.888 RESID 19 (E): CA 55.620 55.620 58.831 -3.211 RESID 19 (E): CB 25.447 25.447 29.351 -3.904 RESID 19 (E): H 7.686 7.686 8.847 -1.161 RESID 20 (K): N 119.855 119.855 120.848 -0.993 RESID 20 (K): HA 3.920 3.920 4.046 -0.126 RESID 20 (K): C 173.696 173.696 178.932 -5.236 RESID 20 (K): CA 56.054 56.054 59.027 -2.973 RESID 20 (K): CB 28.927 28.927 32.226 -3.299 RESID 20 (K): H 7.898 7.898 7.565 0.333 RESID 21 (L): N 119.542 119.542 120.613 -1.071 RESID 21 (L): HA 4.041 4.041 4.009 0.032 RESID 21 (L): CA 54.347 54.347 57.834 -3.487 RESID 21 (L): CB 38.418 38.418 42.118 -3.700 RESID 21 (L): H 8.056 8.056 8.235 -0.179 RESID 22 (L): N 120.384 120.384 120.277 0.107 RESID 22 (L): HA 4.050 4.050 3.882 0.168 RESID 22 (L): CA 54.347 54.347 58.252 -3.905 RESID 22 (L): CB 37.912 37.912 41.754 -3.842 RESID 22 (L): H 8.097 8.097 8.341 -0.243 RESID 23 (R): N 119.486 119.486 118.061 1.425 RESID 23 (R): HA 3.995 3.995 3.871 0.124 RESID 23 (R): C 175.443 175.443 178.691 -3.248 RESID 23 (R): CA 55.822 55.822 58.862 -3.040 RESID 23 (R): CB 26.332 26.332 30.044 -3.712 RESID 23 (R): H 8.032 8.032 8.066 -0.034 RESID 24 (K): N 119.009 119.009 117.920 1.089 RESID 24 (K): HA 4.140 4.140 4.079 0.061 RESID 24 (K): C 175.633 175.633 177.019 -1.386 RESID 24 (K): CA 54.723 54.723 58.661 -3.938 RESID 24 (K): CB 28.610 28.610 32.784 -4.174 RESID 24 (K): H 7.860 7.860 7.956 -0.096 RESID 25 (T): N 112.776 112.776 112.171 0.605 RESID 25 (T): HA 4.005 4.005 4.535 -0.530 RESID 25 (T): C 172.646 172.646 172.478 0.168 RESID 25 (T): CA 61.810 61.810 62.363 -0.553 RESID 25 (T): CB 65.753 65.753 70.607 -4.854 RESID 25 (T): H 7.867 7.867 7.939 -0.072 RESID 26 (R): N 119.996 119.996 124.419 -4.423 RESID 26 (R): HA 4.147 4.147 4.554 -0.407 RESID 26 (R): C 174.278 174.278 174.773 -0.495 RESID 26 (R): CA 54.347 54.347 56.270 -1.923 RESID 26 (R): CB 27.028 27.028 30.371 -3.343 RESID 26 (R): H 7.765 7.765 8.396 -0.631 RESID 27 (E): N 118.067 118.067 121.606 -3.539 RESID 27 (E): HA 4.287 4.287 4.466 -0.179 RESID 27 (E): C 173.582 173.582 175.081 -1.499 RESID 27 (E): CA 53.364 53.364 56.228 -2.864 RESID 27 (E): CB 26.206 26.206 31.377 -5.171 RESID 27 (E): H 7.764 7.764 8.239 -0.475 RESID 28 (S): N 115.900 115.900 116.102 -0.202 RESID 28 (S): HA 4.740 4.740 4.404 0.336 RESID 28 (S): C 170.481 170.481 172.107 -1.626 RESID 28 (S): CA 53.132 53.132 58.236 -5.104 RESID 28 (S): CB 60.624 60.624 63.465 -2.841 RESID 28 (S): H 7.630 7.630 8.308 -0.678 RESID 29 (P): HA 4.536 4.536 4.633 -0.097 RESID 29 (P): CA 60.291 60.291 62.264 -1.973 RESID 29 (P): CB 29.447 29.447 32.741 -3.294 RESID 30 (L): N 120.365 120.365 122.694 -2.329 RESID 30 (L): HA 4.209 4.209 4.408 -0.199 RESID 30 (L): CA 52.756 52.756 55.815 -3.059 RESID 30 (L): CB 38.924 38.924 41.718 -2.794 RESID 30 (L): H 8.034 8.034 8.482 -0.448 RESID 31 (V): N 117.988 117.988 121.132 -3.144 RESID 31 (V): HA 4.233 4.233 3.897 0.336 RESID 31 (V): C 171.899 171.899 175.727 -3.828 RESID 31 (V): CA 57.587 57.587 67.690 -10.103 RESID 31 (V): CB 28.710 28.710 29.200 -0.490 RESID 31 (V): H 7.499 7.499 8.309 -0.810 RESID 32 (P): HA 4.537 4.537 4.335 0.202 RESID 32 (P): CA 60.096 60.096 65.855 -5.759 RESID 32 (P): CB 27.750 27.750 31.230 -3.480 RESID 33 (I): N 121.507 121.507 118.601 2.906 RESID 33 (I): HA 3.919 3.919 3.632 0.287 RESID 33 (I): C 173.025 173.025 178.287 -5.262 RESID 33 (I): CA 59.872 59.872 64.634 -4.762 RESID 33 (I): CB 34.495 34.495 37.478 -2.983 RESID 33 (I): H 7.982 7.982 7.880 0.102 RESID 34 (G): N 111.381 111.381 107.829 3.552 RESID 34 (G): C 172.987 172.987 175.816 -2.829 RESID 34 (G): CA 43.008 43.008 46.883 -3.876 RESID 34 (G): H 8.540 8.540 8.471 0.069 RESID 35 (L): N 122.626 122.626 123.639 -1.013 RESID 35 (L): HA 4.249 4.249 3.936 0.313 RESID 35 (L): C 175.637 175.637 178.927 -3.290 RESID 35 (L): CA 54.232 54.232 57.763 -3.531 RESID 35 (L): CB 38.608 38.608 41.699 -3.091 RESID 35 (L): H 7.964 7.964 7.834 0.130 RESID 36 (G): N 106.708 106.708 106.053 0.655 RESID 36 (G): C 172.647 172.647 176.007 -3.360 RESID 36 (G): CA 44.426 44.426 47.196 -2.770 RESID 36 (G): H 8.521 8.521 8.686 -0.165 RESID 37 (G): N 108.586 108.586 109.270 -0.684 RESID 37 (G): C 173.291 173.291 175.760 -2.469 RESID 37 (G): CA 44.136 44.136 46.942 -2.806 RESID 37 (G): H 8.270 8.270 8.316 -0.046 RESID 38 (C): N 119.678 119.678 121.527 -1.849 RESID 38 (C): HA 4.244 4.244 4.208 0.036 RESID 38 (C): C 174.215 174.215 176.232 -2.017 RESID 38 (C): CA 59.236 59.236 62.822 -3.586 RESID 38 (C): CB 23.359 23.359 27.785 -4.426 RESID 38 (C): H 7.836 7.836 8.031 -0.195 RESID 39 (L): N 120.798 120.798 120.979 -0.181 RESID 39 (L): HA 4.113 4.113 3.790 0.323 RESID 39 (L): C 175.506 175.506 179.104 -3.598 RESID 39 (L): CA 54.868 54.868 58.121 -3.253 RESID 39 (L): CB 37.849 37.849 41.905 -4.056 RESID 39 (L): H 7.999 7.999 8.109 -0.110 RESID 40 (V): N 118.510 118.510 118.483 0.027 RESID 40 (V): HA 3.596 3.596 3.527 0.069 RESID 40 (V): C 174.544 174.544 178.001 -3.457 RESID 40 (V): CA 63.719 63.719 65.604 -1.885 RESID 40 (V): CB 27.914 27.914 30.595 -2.681 RESID 40 (V): H 7.803 7.803 8.064 -0.261 RESID 41 (V): N 119.131 119.131 120.497 -1.366 RESID 41 (V): HA 3.692 3.692 3.712 -0.020 RESID 41 (V): C 175.924 175.924 178.071 -2.147 RESID 41 (V): CA 63.459 63.459 66.794 -3.335 RESID 41 (V): CB 28.041 28.041 30.488 -2.447 RESID 41 (V): H 7.624 7.624 8.307 -0.683 RESID 42 (A): N 122.172 122.172 121.510 0.662 RESID 42 (A): HA 4.105 4.105 3.840 0.265 RESID 42 (A): C 176.582 176.582 179.249 -2.667 RESID 42 (A): CA 52.265 52.265 55.405 -3.140 RESID 42 (A): CB 14.880 14.880 17.882 -3.002 RESID 42 (A): H 8.008 8.008 8.300 -0.292 RESID 43 (A): N 119.990 119.990 121.711 -1.721 RESID 43 (A): HA 3.991 3.991 3.952 0.039 RESID 43 (A): C 176.455 176.455 179.582 -3.127 RESID 43 (A): CA 52.293 52.293 55.001 -2.708 RESID 43 (A): CB 14.880 14.880 17.858 -2.978 RESID 43 (A): H 8.400 8.400 7.703 0.697 RESID 44 (Y): N 118.221 118.221 118.185 0.036 RESID 44 (Y): HA 4.219 4.219 4.050 0.169 RESID 44 (Y): C 175.177 175.177 178.187 -3.010 RESID 44 (Y): CA 58.281 58.281 61.291 -3.010 RESID 44 (Y): CB 34.622 34.622 37.690 -3.068 RESID 44 (Y): H 8.345 8.345 7.995 0.350 RESID 45 (R): N 119.104 119.104 120.152 -1.048 RESID 45 (R): HA 3.833 3.833 3.917 -0.084 RESID 45 (R): C 176.531 176.531 178.671 -2.140 RESID 45 (R): CA 56.430 56.430 59.989 -3.558 RESID 45 (R): CB 26.206 26.206 30.088 -3.882 RESID 45 (R): H 8.275 8.275 8.325 -0.050 RESID 46 (I): N 119.719 119.719 119.745 -0.026 RESID 46 (I): HA 3.701 3.701 3.569 0.132 RESID 46 (I): C 174.873 174.873 178.152 -3.279 RESID 46 (I): CA 61.434 61.434 65.781 -4.347 RESID 46 (I): CB 33.862 33.862 37.693 -3.831 RESID 46 (I): H 8.119 8.119 8.472 -0.353 RESID 47 (Y): N 121.419 121.419 118.499 2.920 RESID 47 (Y): HA 3.982 3.982 4.038 -0.056 RESID 47 (Y): C 175.544 175.544 177.758 -2.214 RESID 47 (Y): CA 58.599 58.599 61.408 -2.809 RESID 47 (Y): CB 34.875 34.875 38.059 -3.183 RESID 47 (Y): H 8.383 8.383 8.296 0.087 RESID 48 (R): N 118.278 118.278 117.544 0.734 RESID 48 (R): HA 3.692 3.692 4.059 -0.367 RESID 48 (R): C 175.671 175.671 177.968 -2.297 RESID 48 (R): CA 54.955 54.955 58.428 -3.473 RESID 48 (R): CB 25.953 25.953 30.564 -4.611 RESID 48 (R): H 8.074 8.074 8.183 -0.109 RESID 49 (L): N 120.350 120.350 118.711 1.639 RESID 49 (L): HA 4.148 4.148 4.094 0.054 RESID 49 (L): C 175.772 175.772 177.771 -1.999 RESID 49 (L): CA 53.508 53.508 57.486 -3.978 RESID 49 (L): CB 38.481 38.481 42.435 -3.954 RESID 49 (L): H 7.744 7.744 7.999 -0.255 RESID 50 (R): N 117.990 117.990 118.408 -0.418 RESID 50 (R): HA 4.154 4.154 4.074 0.080 RESID 50 (R): C 174.139 174.139 175.503 -1.364 RESID 50 (R): CA 54.058 54.058 57.344 -3.286 RESID 50 (R): CB 26.206 26.206 30.729 -4.523 RESID 50 (R): H 7.686 7.686 8.017 -0.331 RESID 51 (S): N 115.124 115.124 115.410 -0.286 RESID 51 (S): HA 4.274 4.274 4.240 0.034 RESID 51 (S): C 172.392 172.392 174.999 -2.607 RESID 51 (S): CA 56.112 56.112 58.762 -2.650 RESID 51 (S): CB 60.075 60.075 63.439 -3.364 RESID 51 (S): H 7.873 7.873 8.512 -0.639 RESID 52 (R): N 122.132 122.132 122.516 -0.384 RESID 52 (R): HA 4.276 4.276 4.061 0.215 RESID 52 (R): C 174.316 174.316 178.041 -3.725 RESID 52 (R): CA 53.422 53.422 57.890 -4.468 RESID 52 (R): CB 26.332 26.332 30.742 -4.410 RESID 52 (R): H 7.923 7.923 8.462 -0.539 RESID 53 (G): N 108.907 108.907 107.607 1.300 RESID 53 (G): C 171.405 171.405 175.231 -3.826 RESID 53 (G): CA 42.459 42.459 45.261 -2.803 RESID 53 (G): H 8.142 8.142 7.942 0.200 RESID 54 (S): N 115.609 115.609 115.542 0.067 RESID 54 (S): HA 4.470 4.470 4.149 0.321 RESID 54 (S): C 172.367 172.367 173.974 -1.607 RESID 54 (S): CA 55.504 55.504 60.539 -5.035 RESID 54 (S): CB 60.537 60.537 62.662 -2.125 RESID 54 (S): H 8.042 8.042 8.534 -0.492 RESID 55 (T): N 117.148 117.148 113.329 3.819 RESID 55 (T): HA 4.244 4.244 4.535 -0.291 RESID 55 (T): C 171.785 171.785 173.170 -1.385 RESID 55 (T): CA 59.612 59.612 62.215 -2.603 RESID 55 (T): CB 66.322 66.322 69.554 -3.232 RESID 55 (T): H 8.123 8.123 8.389 -0.266 RESID 56 (K): N 123.462 123.462 122.723 0.739 RESID 56 (K): HA 4.244 4.244 4.403 -0.159 RESID 56 (K): C 173.848 173.848 176.205 -2.357 RESID 56 (K): CA 53.566 53.566 56.878 -3.312 RESID 56 (K): CB 29.117 29.117 34.349 -5.232 RESID 56 (K): H 8.184 8.184 7.450 0.734 RESID 57 (M): N 121.145 121.145 120.002 1.143 RESID 57 (M): HA 4.425 4.425 3.954 0.471 RESID 57 (M): C 172.835 172.835 177.491 -4.656 RESID 57 (M): CA 52.930 52.930 58.646 -5.716 RESID 57 (M): CB 29.876 29.876 31.934 -2.058 RESID 57 (M): H 8.153 8.153 9.227 -1.074 RESID 58 (S): N 116.811 116.811 116.433 0.378 RESID 58 (S): HA 4.470 4.470 4.328 0.142 RESID 58 (S): C 171.620 171.620 175.392 -3.772 RESID 58 (S): CA 55.041 55.041 61.318 -6.277 RESID 58 (S): CB 60.653 60.653 63.497 -2.844 RESID 58 (S): H 7.895 7.895 8.249 -0.354 RESID 59 (I): N 122.346 122.346 119.020 3.326 RESID 59 (I): HA 3.990 3.990 4.180 -0.190 RESID 59 (I): C 173.127 173.127 174.724 -1.597 RESID 59 (I): CA 58.542 58.542 61.357 -2.815 RESID 59 (I): CB 34.938 34.938 36.295 -1.357 RESID 59 (I): H 8.110 8.110 8.070 0.040 RESID 60 (H): N 121.006 121.006 120.828 0.178 RESID 60 (H): HA 4.014 4.014 4.539 -0.525 RESID 60 (H): C 172.443 172.443 175.321 -2.878 RESID 60 (H): CA 53.364 53.364 56.975 -3.611 RESID 60 (H): CB 25.510 25.510 31.298 -5.788 RESID 60 (H): H 8.235 8.235 7.946 0.289 RESID 61 (L): N 120.472 120.472 121.554 -1.082 RESID 61 (L): HA 4.189 4.189 4.099 0.090 RESID 61 (L): CA 53.190 53.190 57.691 -4.501 RESID 61 (L): CB 38.864 38.864 42.602 -3.738 RESID 61 (L): H 8.045 8.045 8.200 -0.155 RESID 62 (I): N 117.281 117.281 112.229 5.052 RESID 62 (I): HA 3.897 3.897 3.764 0.133 RESID 62 (I): CA 59.149 59.149 62.110 -2.961 RESID 62 (I): CB 34.432 34.432 37.205 -2.773 RESID 62 (I): H 7.555 7.555 8.022 -0.467 RESID 63 (H): N 119.488 119.488 121.884 -2.396 RESID 63 (H): HA 4.637 4.637 4.322 0.315 RESID 63 (H): CA 52.438 52.438 56.794 -4.356 RESID 63 (H): CB 25.130 25.130 29.387 -4.256 RESID 63 (H): H 8.179 8.179 8.619 -0.440 RESID 64 (T): N 112.132 112.132 115.418 -3.286 RESID 64 (T): HA 4.296 4.296 3.946 0.350 RESID 64 (T): C 175.063 175.063 174.037 1.026 RESID 64 (T): CA 58.802 58.802 62.772 -3.970 RESID 64 (T): CB 67.588 67.588 68.463 -0.875 RESID 64 (T): H 7.576 7.576 8.329 -0.753 RESID 65 (R): N 123.493 123.493 121.024 2.469 RESID 65 (R): HA 4.296 4.296 4.060 0.236 RESID 65 (R): C 175.633 175.633 177.558 -1.925 RESID 65 (R): CA 55.331 55.331 56.642 -1.312 RESID 65 (R): CB 26.143 26.143 30.186 -4.043 RESID 65 (R): H 8.713 8.713 8.231 0.482 RESID 66 (V): N 117.974 117.974 125.443 -7.469 RESID 66 (V): HA 3.997 3.997 3.545 0.452 RESID 66 (V): C 174.215 174.215 177.942 -3.727 RESID 66 (V): CA 61.694 61.694 66.292 -4.598 RESID 66 (V): CB 28.041 28.041 31.543 -3.502 RESID 66 (V): H 7.987 7.987 8.768 -0.781 RESID 67 (A): N 123.016 123.016 122.230 0.786 RESID 67 (A): HA 4.000 4.000 4.057 -0.057 RESID 67 (A): C 175.367 175.367 179.449 -4.082 RESID 67 (A): CA 52.120 52.120 55.152 -3.032 RESID 67 (A): CB 14.753 14.753 17.995 -3.242 RESID 67 (A): H 7.645 7.645 8.187 -0.542 RESID 68 (A): N 120.682 120.682 122.214 -1.532 RESID 68 (A): HA 4.179 4.179 4.014 0.165 RESID 68 (A): C 178.354 178.354 179.759 -1.405 RESID 68 (A): CA 52.149 52.149 54.946 -2.797 RESID 68 (A): CB 14.753 14.753 17.997 -3.244 RESID 68 (A): H 7.931 7.931 8.068 -0.137 RESID 69 (Q): N 119.129 119.129 118.181 0.948 RESID 69 (Q): HA 4.276 4.276 3.861 0.415 RESID 69 (Q): C 175.430 175.430 178.072 -2.642 RESID 69 (Q): CA 55.273 55.273 58.484 -3.212 RESID 69 (Q): CB 25.130 25.130 28.127 -2.997 RESID 69 (Q): H 8.213 8.213 8.454 -0.241 RESID 70 (A): N 122.065 122.065 121.685 0.380 RESID 70 (A): HA 4.000 4.000 3.825 0.175 RESID 70 (A): C 176.734 176.734 179.035 -2.301 RESID 70 (A): CA 52.149 52.149 54.441 -2.292 RESID 70 (A): CB 14.753 14.753 17.905 -3.152 RESID 70 (A): H 8.397 8.397 8.023 0.374 RESID 71 (C): N 115.893 115.893 117.924 -2.031 RESID 71 (C): HA 4.053 4.053 4.018 0.035 RESID 71 (C): C 173.696 173.696 176.691 -2.995 RESID 71 (C): CA 60.451 60.451 64.268 -3.817 RESID 71 (C): CB 23.485 23.485 27.520 -4.035 RESID 71 (C): H 8.169 8.169 7.998 0.171 RESID 72 (A): N 122.868 122.868 122.902 -0.034 RESID 72 (A): HA 4.260 4.260 3.975 0.285 RESID 72 (A): C 177.886 177.886 179.247 -1.361 RESID 72 (A): CA 52.033 52.033 55.395 -3.362 RESID 72 (A): CB 14.753 14.753 17.810 -3.057 RESID 72 (A): H 7.742 7.742 8.077 -0.335 RESID 73 (V): N 118.066 118.066 118.581 -0.515 RESID 73 (V): HA 3.776 3.776 3.462 0.314 RESID 73 (V): C 175.696 175.696 178.184 -2.488 RESID 73 (V): CA 62.649 62.649 66.584 -3.935 RESID 73 (V): CB 28.104 28.104 31.284 -3.180 RESID 73 (V): H 8.050 8.050 8.166 -0.116 RESID 74 (G): N 109.146 109.146 106.942 2.204 RESID 74 (G): C 171.962 171.962 175.602 -3.640 RESID 74 (G): CA 44.570 44.570 47.413 -2.843 RESID 74 (G): H 8.648 8.648 7.838 0.810 RESID 75 (A): N 123.035 123.035 124.887 -1.852 RESID 75 (A): HA 4.089 4.089 3.922 0.167 RESID 75 (A): C 178.253 178.253 179.830 -1.577 RESID 75 (A): CA 52.438 52.438 54.965 -2.527 RESID 75 (A): CB 14.690 14.690 18.310 -3.620 RESID 75 (A): H 8.213 8.213 8.106 0.107 RESID 76 (I): N 120.121 120.121 118.836 1.285 RESID 76 (I): HA 3.829 3.829 3.473 0.356 RESID 76 (I): C 176.506 176.506 178.208 -1.702 RESID 76 (I): CA 61.318 61.318 65.698 -4.380 RESID 76 (I): CB 34.368 34.368 37.823 -3.455 RESID 76 (I): H 7.523 7.523 7.970 -0.447 RESID 77 (M): N 120.468 120.468 118.809 1.659 RESID 77 (M): HA 4.116 4.116 3.936 0.180 RESID 77 (M): C 175.038 175.038 178.323 -3.285 RESID 77 (M): CA 56.314 56.314 59.283 -2.969 RESID 77 (M): CB 34.242 34.242 32.303 1.939 RESID 77 (M): H 8.239 8.239 8.118 0.121 RESID 78 (L): N 119.389 119.389 118.651 0.738 RESID 78 (L): HA 3.964 3.964 3.712 0.252 RESID 78 (L): C 176.202 176.202 179.051 -2.849 RESID 78 (L): CA 54.868 54.868 59.111 -4.243 RESID 78 (L): CB 37.785 37.785 41.421 -3.636 RESID 78 (L): H 8.571 8.571 8.517 0.054 RESID 79 (G): N 105.857 105.857 106.296 -0.439 RESID 79 (G): C 173.861 173.861 175.423 -1.562 RESID 79 (G): CA 44.252 44.252 47.193 -2.941 RESID 79 (G): H 8.006 8.006 8.329 -0.323 RESID 80 (A): N 125.631 125.631 125.078 0.553 RESID 80 (A): HA 4.295 4.295 4.006 0.289 RESID 80 (A): C 177.544 177.544 179.863 -2.319 RESID 80 (A): CA 52.004 52.004 55.161 -3.157 RESID 80 (A): CB 14.690 14.690 18.081 -3.392 RESID 80 (A): H 7.971 7.971 8.046 -0.075 RESID 81 (V): N 118.858 118.858 119.192 -0.334 RESID 81 (V): HA 3.740 3.740 3.483 0.257 RESID 81 (V): C 174.974 174.974 178.237 -3.263 RESID 81 (V): CA 63.314 63.314 67.339 -4.025 RESID 81 (V): CB 27.788 27.788 31.067 -3.279 RESID 81 (V): H 8.206 8.206 8.327 -0.121 RESID 82 (Y): N 121.151 121.151 118.841 2.310 RESID 82 (Y): HA 4.277 4.277 4.009 0.268 RESID 82 (Y): C 176.038 176.038 178.671 -2.633 RESID 82 (Y): CA 58.802 58.802 61.719 -2.917 RESID 82 (Y): CB 34.432 34.432 37.540 -3.108 RESID 82 (Y): H 8.614 8.614 8.614 0.000 RESID 83 (T): N 118.253 118.253 115.029 3.224 RESID 83 (T): HA 4.340 4.340 3.923 0.417 RESID 83 (T): CA 63.980 63.980 66.317 -2.337 RESID 83 (T): CB 65.437 65.437 68.521 -3.084 RESID 83 (T): H 8.361 8.361 8.325 0.036 RESID 84 (M): N 121.616 121.616 120.639 0.977 RESID 84 (M): C 175.949 175.949 178.326 -2.377 RESID 84 (M): CA 56.603 56.603 59.125 -2.522 RESID 84 (M): CB 29.180 29.180 31.789 -2.609 RESID 84 (M): H 8.053 8.053 8.178 -0.125 RESID 85 (Y): N 120.690 120.690 119.701 0.989 RESID 85 (Y): HA 4.170 4.170 3.994 0.175 RESID 85 (Y): C 173.709 173.709 178.960 -5.251 RESID 85 (Y): CA 58.484 58.484 61.919 -3.435 RESID 85 (Y): CB 34.938 34.938 38.158 -3.220 RESID 85 (Y): H 8.543 8.543 8.595 -0.052 RESID 86 (S): N 115.536 115.536 113.601 1.935 RESID 86 (S): HA 3.802 3.802 4.159 -0.357 RESID 86 (S): C 174.709 174.709 177.247 -2.538 RESID 86 (S): CA 58.542 58.542 62.078 -3.536 RESID 86 (S): CB 59.243 59.243 63.088 -3.845 RESID 86 (S): H 8.422 8.422 8.654 -0.232 RESID 87 (D): N 121.132 121.132 122.886 -1.754 RESID 87 (D): HA 4.349 4.349 4.371 -0.022 RESID 87 (D): C 175.177 175.177 177.812 -2.635 RESID 87 (D): CA 53.769 53.769 57.177 -3.408 RESID 87 (D): CB 36.330 36.330 40.735 -4.405 RESID 87 (D): H 8.295 8.295 8.253 0.042 RESID 88 (Y): N 122.430 122.430 119.108 3.322 RESID 88 (Y): HA 4.116 4.116 4.067 0.049 RESID 88 (Y): C 174.772 174.772 176.426 -1.654 RESID 88 (Y): CA 58.542 58.542 60.031 -1.489 RESID 88 (Y): CB 35.128 35.128 38.515 -3.387 RESID 88 (Y): H 7.919 7.919 7.821 0.098 RESID 89 (V): N 118.321 118.321 118.523 -0.202 RESID 89 (V): HA 3.426 3.426 3.826 -0.400 RESID 89 (V): C 176.101 176.101 176.729 -0.628 RESID 89 (V): CA 62.794 62.794 63.179 -0.385 RESID 89 (V): CB 27.851 27.851 33.211 -5.360 RESID 89 (V): H 8.121 8.121 7.568 0.553 RESID 90 (K): N 120.272 120.272 124.996 -4.724 RESID 90 (K): HA 4.009 4.009 3.981 0.028 RESID 90 (K): C 176.126 176.126 176.285 -0.159 RESID 90 (K): CA 55.851 55.851 58.314 -2.463 RESID 90 (K): CB 28.610 28.610 32.448 -3.838 RESID 90 (K): H 7.708 7.708 8.565 -0.857 RESID 91 (R): N 119.904 119.904 117.675 2.229 RESID 91 (R): HA 4.028 4.028 4.274 -0.246 RESID 91 (R): C 175.544 175.544 174.142 1.402 RESID 91 (R): CA 55.186 55.186 55.942 -0.756 RESID 91 (R): CB 26.269 26.269 31.327 -5.058 RESID 91 (R): H 7.685 7.685 7.875 -0.190 RESID 92 (M): N 118.654 118.654 123.984 -5.330 RESID 92 (M): HA 4.248 4.248 4.679 -0.431 RESID 92 (M): C 174.810 174.810 174.835 -0.025 RESID 92 (M): CA 53.508 53.508 54.821 -1.313 RESID 92 (M): CB 26.016 26.016 34.037 -8.021 RESID 92 (M): H 7.790 7.790 8.494 -0.704 RESID 93 (A): N 122.890 122.890 127.367 -4.477 RESID 93 (A): HA 4.211 4.211 4.665 -0.454 RESID 93 (A): C 175.633 175.633 176.342 -0.709 RESID 93 (A): CA 49.922 49.922 52.436 -2.514 RESID 93 (A): CB 15.259 15.259 20.601 -5.342 RESID 93 (A): H 7.648 7.648 8.296 -0.648 RESID 94 (Q): N 119.315 119.315 121.174 -1.859 RESID 94 (Q): HA 4.199 4.199 4.321 -0.122 RESID 94 (Q): C 173.676 173.676 174.084 -0.408 RESID 94 (Q): CA 53.364 53.364 56.507 -3.143 RESID 94 (Q): CB 25.890 25.890 29.953 -4.063 RESID 94 (Q): H 7.887 7.887 8.414 -0.527 RESID 95 (D): N 121.546 121.546 119.976 1.570 RESID 95 (D): HA 4.560 4.560 4.684 -0.124 RESID 95 (D): CA 51.484 51.484 55.765 -4.281 RESID 95 (D): CB 37.722 37.722 40.602 -2.880 RESID 95 (D): H 8.199 8.199 8.456 -0.257 RESID 96 (A): N 125.033 125.033 123.734 1.299 RESID 96 (A): HA 4.255 4.255 4.451 -0.196 RESID 96 (A): C 175.645 175.645 178.213 -2.568 RESID 96 (A): CA 49.777 49.777 52.977 -3.200 RESID 96 (A): CB 15.576 15.576 19.444 -3.868 RESID 96 (A): H 8.062 8.062 8.369 -0.307 RESID 97 (G): N 108.048 108.048 106.994 1.054 RESID 97 (G): C 171.418 171.418 173.431 -2.013 RESID 97 (G): CA 42.140 42.140 44.574 -2.433 RESID 97 (G): H 8.196 8.196 7.991 0.205 RESID 98 (E): N 121.445 121.445 122.080 -0.635 RESID 98 (E): HA 4.265 4.265 4.529 -0.264 RESID 98 (E): C 172.987 172.987 176.163 -3.176 RESID 98 (E): CA 53.277 53.277 55.939 -2.662 RESID 98 (E): CB 26.396 26.396 30.659 -4.263 RESID 98 (E): H 8.086 8.086 8.569 -0.483 N HA C CA CB H RESID 3 (A): 0.179 ----- -2.948 -3.390 -3.786 -0.250 RESID 4 (N): 2.410 -0.075 -2.015 -3.392 -3.555 -0.045 RESID 5 (R): -0.886 0.179 -2.317 -4.450 -2.542 -0.584 RESID 6 (R): -0.663 -0.340 -3.110 -3.231 -3.232 -0.460 RESID 7 (W): -6.935 -0.281 -2.850 -1.448 -3.522 -1.035 RESID 8 (W): -8.972 0.081 -5.108 -3.038 -4.074 -1.165 RESID 9 (V): -6.474 0.075 -4.320 -4.702 -2.231 -1.518 RESID 11 (P): ----- ----- ----- -2.106 -0.775 ----- RESID 12 (D): -3.547 0.034 -1.489 -4.244 -4.287 0.072 RESID 13 (D): -5.159 -0.168 0.120 -2.828 -5.340 -0.255 RESID 14 (E): -4.286 -0.130 -1.761 -2.999 -3.067 -0.466 RESID 15 (D): -1.882 -0.162 -1.885 -2.083 -5.477 0.294 RESID 16 (C): -0.884 -0.088 ----- -3.401 -4.635 -0.526 RESID 17 (V): 6.868 -0.553 0.328 0.037 -5.633 0.464 RESID 18 (S): 0.784 -0.204 ----- -0.649 -3.282 0.280 RESID 19 (E): -0.723 -0.030 -2.888 -3.211 -3.904 -1.161 RESID 20 (K): -0.993 -0.126 -5.236 -2.973 -3.299 0.333 RESID 21 (L): -1.071 0.032 ----- -3.487 -3.700 -0.179 RESID 22 (L): 0.107 0.168 ----- -3.905 -3.842 -0.243 RESID 23 (R): 1.425 0.124 -3.248 -3.040 -3.712 -0.034 RESID 24 (K): 1.089 0.061 -1.386 -3.938 -4.174 -0.096 RESID 25 (T): 0.605 -0.530 0.168 -0.553 -4.854 -0.072 RESID 26 (R): -4.423 -0.407 -0.495 -1.923 -3.343 -0.631 RESID 27 (E): -3.539 -0.179 -1.499 -2.864 -5.171 -0.475 RESID 28 (S): -0.202 0.336 -1.626 -5.104 -2.841 -0.678 RESID 29 (P): ----- -0.097 ----- -1.973 -3.294 ----- RESID 30 (L): -2.329 -0.199 ----- -3.059 -2.794 -0.448 RESID 31 (V): -3.144 0.336 -3.828 -10.103 -0.490 -0.810 RESID 32 (P): ----- 0.202 ----- -5.759 -3.480 ----- RESID 33 (I): 2.906 0.287 -5.262 -4.762 -2.983 0.102 RESID 34 (G): 3.552 ----- -2.829 -3.876 ----- 0.069 RESID 35 (L): -1.013 0.313 -3.290 -3.531 -3.091 0.130 RESID 36 (G): 0.655 ----- -3.360 -2.770 ----- -0.165 RESID 37 (G): -0.684 ----- -2.469 -2.806 ----- -0.046 RESID 38 (C): -1.849 0.036 -2.017 -3.586 -4.426 -0.195 RESID 39 (L): -0.181 0.323 -3.598 -3.253 -4.056 -0.110 RESID 40 (V): 0.027 0.069 -3.457 -1.885 -2.681 -0.261 RESID 41 (V): -1.366 -0.020 -2.147 -3.335 -2.447 -0.683 RESID 42 (A): 0.662 0.265 -2.667 -3.140 -3.002 -0.292 RESID 43 (A): -1.721 0.039 -3.127 -2.708 -2.978 0.697 RESID 44 (Y): 0.036 0.169 -3.010 -3.010 -3.068 0.350 RESID 45 (R): -1.048 -0.084 -2.140 -3.558 -3.882 -0.050 RESID 46 (I): -0.026 0.132 -3.279 -4.347 -3.831 -0.353 RESID 47 (Y): 2.920 -0.056 -2.214 -2.809 -3.183 0.087 RESID 48 (R): 0.734 -0.367 -2.297 -3.473 -4.611 -0.109 RESID 49 (L): 1.639 0.054 -1.999 -3.978 -3.954 -0.255 RESID 50 (R): -0.418 0.080 -1.364 -3.286 -4.523 -0.331 RESID 51 (S): -0.286 0.034 -2.607 -2.650 -3.364 -0.639 RESID 52 (R): -0.384 0.215 -3.725 -4.468 -4.410 -0.539 RESID 53 (G): 1.300 ----- -3.826 -2.803 ----- 0.200 RESID 54 (S): 0.067 0.321 -1.607 -5.035 -2.125 -0.492 RESID 55 (T): 3.819 -0.291 -1.385 -2.603 -3.232 -0.266 RESID 56 (K): 0.739 -0.159 -2.357 -3.312 -5.232 0.734 RESID 57 (M): 1.143 0.471 -4.656 -5.716 -2.058 -1.074 RESID 58 (S): 0.378 0.142 -3.772 -6.277 -2.844 -0.354 RESID 59 (I): 3.326 -0.190 -1.597 -2.815 -1.357 0.040 RESID 60 (H): 0.178 -0.525 -2.878 -3.611 -5.788 0.289 RESID 61 (L): -1.082 0.090 ----- -4.501 -3.738 -0.155 RESID 62 (I): 5.052 0.133 ----- -2.961 -2.773 -0.467 RESID 63 (H): -2.396 0.315 ----- -4.356 -4.256 -0.440 RESID 64 (T): -3.286 0.350 1.026 -3.970 -0.875 -0.753 RESID 65 (R): 2.469 0.236 -1.925 -1.312 -4.043 0.482 RESID 66 (V): -7.469 0.452 -3.727 -4.598 -3.502 -0.781 RESID 67 (A): 0.786 -0.057 -4.082 -3.032 -3.242 -0.542 RESID 68 (A): -1.532 0.165 -1.405 -2.797 -3.244 -0.137 RESID 69 (Q): 0.948 0.415 -2.642 -3.212 -2.997 -0.241 RESID 70 (A): 0.380 0.175 -2.301 -2.292 -3.152 0.374 RESID 71 (C): -2.031 0.035 -2.995 -3.817 -4.035 0.171 RESID 72 (A): -0.034 0.285 -1.361 -3.362 -3.057 -0.335 RESID 73 (V): -0.515 0.314 -2.488 -3.935 -3.180 -0.116 RESID 74 (G): 2.204 ----- -3.640 -2.843 ----- 0.810 RESID 75 (A): -1.852 0.167 -1.577 -2.527 -3.620 0.107 RESID 76 (I): 1.285 0.356 -1.702 -4.380 -3.455 -0.447 RESID 77 (M): 1.659 0.180 -3.285 -2.969 1.939 0.121 RESID 78 (L): 0.738 0.252 -2.849 -4.243 -3.636 0.054 RESID 79 (G): -0.439 ----- -1.562 -2.941 ----- -0.323 RESID 80 (A): 0.553 0.289 -2.319 -3.157 -3.392 -0.075 RESID 81 (V): -0.334 0.257 -3.263 -4.025 -3.279 -0.121 RESID 82 (Y): 2.310 0.268 -2.633 -2.917 -3.108 0.000 RESID 83 (T): 3.224 0.417 ----- -2.337 -3.084 0.036 RESID 84 (M): 0.977 ----- -2.377 -2.522 -2.609 -0.125 RESID 85 (Y): 0.989 0.175 -5.251 -3.435 -3.220 -0.052 RESID 86 (S): 1.935 -0.357 -2.538 -3.536 -3.845 -0.232 RESID 87 (D): -1.754 -0.022 -2.635 -3.408 -4.405 0.042 RESID 88 (Y): 3.322 0.049 -1.654 -1.489 -3.387 0.098 RESID 89 (V): -0.202 -0.400 -0.628 -0.385 -5.360 0.553 RESID 90 (K): -4.724 0.028 -0.159 -2.463 -3.838 -0.857 RESID 91 (R): 2.229 -0.246 1.402 -0.756 -5.058 -0.190 RESID 92 (M): -5.330 -0.431 -0.025 -1.313 -8.021 -0.704 RESID 93 (A): -4.477 -0.454 -0.709 -2.514 -5.342 -0.648 RESID 94 (Q): -1.859 -0.122 -0.408 -3.143 -4.063 -0.527 RESID 95 (D): 1.570 -0.124 ----- -4.281 -2.880 -0.257 RESID 96 (A): 1.299 -0.196 -2.568 -3.200 -3.868 -0.307 RESID 97 (G): 1.054 ----- -2.013 -2.433 ----- 0.205 RESID 98 (E): -0.635 -0.264 -3.176 -2.662 -4.263 -0.483 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 93 Average Difference: 0.345 +/- 2.663 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 100 Average Difference: -0.048 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.711 ppm Count: 83 Average Difference: 2.356 +/- 1.351 ppm DATA CS_STAT_INFO CA RMS: 3.487 ppm Count: 96 Average Difference: 3.228 +/- 1.326 ppm DATA CS_STAT_INFO CB RMS: 3.759 ppm Count: 89 Average Difference: 3.547 +/- 1.253 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 93 Average Difference: 0.216 +/- 0.427 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 118.418 -2.184 RESID 2 (S): HA 4.828 4.828 4.552 0.276 RESID 2 (S): C 171.696 171.696 174.235 -2.539 RESID 2 (S): CA 55.273 55.273 58.305 -3.032 RESID 2 (S): CB 60.624 60.624 63.928 -3.304 RESID 2 (S): H 7.958 7.958 8.639 -0.681 RESID 3 (A): N 125.895 125.895 130.179 -4.284 RESID 3 (A): C 174.633 174.633 176.281 -1.648 RESID 3 (A): CA 49.719 49.719 51.841 -2.122 RESID 3 (A): CB 15.512 15.512 17.975 -2.463 RESID 3 (A): H 8.273 8.273 8.505 -0.232 RESID 4 (N): N 118.166 118.166 119.132 -0.966 RESID 4 (N): HA 4.600 4.600 4.639 -0.039 RESID 4 (N): C 172.089 172.089 173.317 -1.228 RESID 4 (N): CA 50.269 50.269 53.741 -3.472 RESID 4 (N): CB 35.571 35.571 40.583 -5.012 RESID 4 (N): H 8.307 8.307 7.796 0.511 RESID 5 (R): N 121.553 121.553 122.636 -1.083 RESID 5 (R): HA 4.169 4.169 4.401 -0.232 RESID 5 (R): C 173.013 173.013 175.162 -2.149 RESID 5 (R): CA 52.814 52.814 55.551 -2.737 RESID 5 (R): CB 27.218 27.218 31.622 -4.404 RESID 5 (R): H 8.058 8.058 8.414 -0.356 RESID 6 (R): N 122.689 122.689 123.061 -0.372 RESID 6 (R): HA 3.941 3.941 4.005 -0.064 RESID 6 (R): C 173.392 173.392 175.489 -2.097 RESID 6 (R): CA 52.265 52.265 56.351 -4.086 RESID 6 (R): CB 26.206 26.206 31.173 -4.967 RESID 6 (R): H 8.122 8.122 8.199 -0.077 RESID 7 (W): N 120.901 120.901 121.888 -0.987 RESID 7 (W): HA 4.418 4.418 5.060 -0.642 RESID 7 (W): C 172.557 172.557 175.923 -3.366 RESID 7 (W): CA 54.521 54.521 56.818 -2.297 RESID 7 (W): CB 26.079 26.079 30.320 -4.241 RESID 7 (W): H 7.585 7.585 8.420 -0.835 RESID 8 (W): N 118.192 118.192 125.724 -7.532 RESID 8 (W): HA 4.451 4.451 4.979 -0.528 RESID 8 (W): C 171.456 171.456 175.815 -4.359 RESID 8 (W): CA 53.942 53.942 56.726 -2.784 RESID 8 (W): CB 25.510 25.510 31.401 -5.891 RESID 8 (W): H 6.811 6.811 8.323 -1.512 RESID 9 (V): N 122.005 122.005 122.124 -0.119 RESID 9 (V): HA 4.152 4.152 4.645 -0.493 RESID 9 (V): C 170.671 170.671 173.962 -3.291 RESID 9 (V): CA 56.083 56.083 59.498 -3.415 RESID 9 (V): CB 29.180 29.180 32.231 -3.051 RESID 9 (V): H 6.949 6.949 8.179 -1.230 RESID 11 (P): CA 60.332 60.332 62.971 -2.639 RESID 11 (P): CB 29.383 29.383 32.880 -3.497 RESID 12 (D): N 119.443 119.443 118.807 0.636 RESID 12 (D): HA 4.524 4.524 4.637 -0.113 RESID 12 (D): C 174.215 174.215 174.725 -0.510 RESID 12 (D): CA 51.426 51.426 54.529 -3.103 RESID 12 (D): CB 37.279 37.279 41.123 -3.844 RESID 12 (D): H 8.241 8.241 8.324 -0.083 RESID 13 (D): N 119.369 119.369 119.445 -0.076 RESID 13 (D): HA 4.580 4.580 4.659 -0.079 RESID 13 (D): C 175.379 175.379 174.948 0.431 RESID 13 (D): CA 51.107 51.107 53.816 -2.709 RESID 13 (D): CB 37.342 37.342 42.504 -5.162 RESID 13 (D): H 7.980 7.980 8.119 -0.139 RESID 14 (E): N 121.036 121.036 120.344 0.692 RESID 14 (E): HA 4.160 4.160 4.052 0.108 RESID 14 (E): C 173.633 173.633 175.781 -2.148 RESID 14 (E): CA 54.116 54.116 57.182 -3.066 RESID 14 (E): CB 26.206 26.206 29.081 -2.875 RESID 14 (E): H 8.197 8.197 8.427 -0.230 RESID 15 (D): N 120.130 120.130 124.023 -3.893 RESID 15 (D): HA 4.642 4.642 4.818 -0.176 RESID 15 (D): C 173.595 173.595 175.683 -2.088 RESID 15 (D): CA 51.455 51.455 54.124 -2.669 RESID 15 (D): CB 37.469 37.469 40.706 -3.237 RESID 15 (D): H 8.308 8.308 8.267 0.041 RESID 16 (C): N 118.700 118.700 123.352 -4.652 RESID 16 (C): HA 4.451 4.451 4.730 -0.279 RESID 16 (C): CA 55.736 55.736 58.844 -3.108 RESID 16 (C): CB 24.687 24.687 30.176 -5.489 RESID 16 (C): H 7.968 7.968 8.501 -0.533 RESID 17 (V): N 123.275 123.275 114.611 8.664 RESID 17 (V): HA 3.728 3.728 4.227 -0.499 RESID 17 (V): C 174.430 174.430 175.115 -0.685 RESID 17 (V): CA 62.504 62.504 62.569 -0.065 RESID 17 (V): CB 28.231 28.231 32.889 -4.657 RESID 17 (V): H 8.550 8.550 8.140 0.410 RESID 18 (S): N 116.499 116.499 115.599 0.900 RESID 18 (S): HA 3.822 3.822 4.127 -0.305 RESID 18 (S): CA 58.484 58.484 59.483 -0.999 RESID 18 (S): CB 59.109 59.109 63.884 -4.775 RESID 18 (S): H 8.447 8.447 8.201 0.246 RESID 19 (E): N 121.940 121.940 122.072 -0.132 RESID 19 (E): HA 4.010 4.010 3.989 0.021 RESID 19 (E): C 175.544 175.544 178.488 -2.944 RESID 19 (E): CA 55.620 55.620 59.848 -4.228 RESID 19 (E): CB 25.447 25.447 29.572 -4.125 RESID 19 (E): H 7.686 7.686 8.784 -1.098 RESID 20 (K): N 119.855 119.855 119.893 -0.038 RESID 20 (K): HA 3.920 3.920 4.071 -0.151 RESID 20 (K): C 173.696 173.696 179.105 -5.409 RESID 20 (K): CA 56.054 56.054 59.395 -3.341 RESID 20 (K): CB 28.927 28.927 32.126 -3.199 RESID 20 (K): H 7.898 7.898 8.019 -0.121 RESID 21 (L): N 119.542 119.542 120.525 -0.983 RESID 21 (L): HA 4.041 4.041 4.119 -0.078 RESID 21 (L): CA 54.347 54.347 57.617 -3.270 RESID 21 (L): CB 38.418 38.418 41.171 -2.753 RESID 21 (L): H 8.056 8.056 8.235 -0.179 RESID 22 (L): N 120.384 120.384 120.624 -0.240 RESID 22 (L): HA 4.050 4.050 3.933 0.117 RESID 22 (L): CA 54.347 54.347 58.098 -3.751 RESID 22 (L): CB 37.912 37.912 41.037 -3.125 RESID 22 (L): H 8.097 8.097 8.597 -0.500 RESID 23 (R): N 119.486 119.486 117.867 1.619 RESID 23 (R): HA 3.995 3.995 4.012 -0.017 RESID 23 (R): C 175.443 175.443 178.315 -2.872 RESID 23 (R): CA 55.822 55.822 58.596 -2.774 RESID 23 (R): CB 26.332 26.332 30.434 -4.102 RESID 23 (R): H 8.032 8.032 8.154 -0.122 RESID 24 (K): N 119.009 119.009 117.954 1.055 RESID 24 (K): HA 4.140 4.140 4.009 0.131 RESID 24 (K): C 175.633 175.633 177.408 -1.775 RESID 24 (K): CA 54.723 54.723 58.770 -4.048 RESID 24 (K): CB 28.610 28.610 32.588 -3.978 RESID 24 (K): H 7.860 7.860 8.177 -0.317 RESID 25 (T): N 112.776 112.776 114.729 -1.953 RESID 25 (T): HA 4.005 4.005 4.049 -0.044 RESID 25 (T): C 172.646 172.646 174.786 -2.140 RESID 25 (T): CA 61.810 61.810 63.216 -1.406 RESID 25 (T): CB 65.753 65.753 68.492 -2.739 RESID 25 (T): H 7.867 7.867 7.985 -0.118 RESID 26 (R): N 119.996 119.996 125.365 -5.369 RESID 26 (R): HA 4.147 4.147 4.173 -0.026 RESID 26 (R): C 174.278 174.278 176.740 -2.462 RESID 26 (R): CA 54.347 54.347 57.068 -2.720 RESID 26 (R): CB 27.028 27.028 30.764 -3.736 RESID 26 (R): H 7.765 7.765 8.216 -0.451 RESID 27 (E): N 118.067 118.067 118.918 -0.851 RESID 27 (E): HA 4.287 4.287 4.523 -0.236 RESID 27 (E): C 173.582 173.582 175.394 -1.812 RESID 27 (E): CA 53.364 53.364 56.384 -3.020 RESID 27 (E): CB 26.206 26.206 29.654 -3.448 RESID 27 (E): H 7.764 7.764 8.546 -0.782 RESID 28 (S): N 115.900 115.900 115.242 0.658 RESID 28 (S): HA 4.740 4.740 5.088 -0.348 RESID 28 (S): C 170.481 170.481 172.548 -2.067 RESID 28 (S): CA 53.132 53.132 56.129 -2.997 RESID 28 (S): CB 60.624 60.624 64.540 -3.916 RESID 28 (S): H 7.630 7.630 7.951 -0.321 RESID 29 (P): HA 4.536 4.536 4.610 -0.074 RESID 29 (P): CA 60.291 60.291 62.211 -1.920 RESID 29 (P): CB 29.447 29.447 32.447 -3.000 RESID 30 (L): N 120.365 120.365 119.123 1.242 RESID 30 (L): HA 4.209 4.209 4.546 -0.337 RESID 30 (L): CA 52.756 52.756 56.787 -4.031 RESID 30 (L): CB 38.924 38.924 41.195 -2.271 RESID 30 (L): H 8.034 8.034 8.405 -0.371 RESID 31 (V): N 117.988 117.988 122.655 -4.667 RESID 31 (V): HA 4.233 4.233 3.823 0.410 RESID 31 (V): C 171.899 171.899 175.759 -3.860 RESID 31 (V): CA 57.587 57.587 68.297 -10.710 RESID 31 (V): CB 28.710 28.710 29.264 -0.554 RESID 31 (V): H 7.499 7.499 8.456 -0.957 RESID 32 (P): HA 4.537 4.537 4.327 0.210 RESID 32 (P): CA 60.096 60.096 65.725 -5.630 RESID 32 (P): CB 27.750 27.750 31.145 -3.395 RESID 33 (I): N 121.507 121.507 118.854 2.653 RESID 33 (I): HA 3.919 3.919 3.684 0.235 RESID 33 (I): C 173.025 173.025 178.503 -5.478 RESID 33 (I): CA 59.872 59.872 64.126 -4.254 RESID 33 (I): CB 34.495 34.495 36.924 -2.429 RESID 33 (I): H 7.982 7.982 7.802 0.180 RESID 34 (G): N 111.381 111.381 107.073 4.308 RESID 34 (G): C 172.987 172.987 176.009 -3.022 RESID 34 (G): CA 43.008 43.008 46.747 -3.739 RESID 34 (G): H 8.540 8.540 8.633 -0.093 RESID 35 (L): N 122.626 122.626 123.705 -1.079 RESID 35 (L): HA 4.249 4.249 3.971 0.278 RESID 35 (L): C 175.637 175.637 178.928 -3.291 RESID 35 (L): CA 54.232 54.232 57.899 -3.667 RESID 35 (L): CB 38.608 38.608 41.774 -3.166 RESID 35 (L): H 7.964 7.964 7.741 0.223 RESID 36 (G): N 106.708 106.708 106.280 0.428 RESID 36 (G): C 172.647 172.647 176.129 -3.482 RESID 36 (G): CA 44.426 44.426 47.303 -2.877 RESID 36 (G): H 8.521 8.521 8.693 -0.172 RESID 37 (G): N 108.586 108.586 108.694 -0.108 RESID 37 (G): C 173.291 173.291 176.080 -2.789 RESID 37 (G): CA 44.136 44.136 46.798 -2.662 RESID 37 (G): H 8.270 8.270 8.356 -0.086 RESID 38 (C): N 119.678 119.678 120.606 -0.928 RESID 38 (C): HA 4.244 4.244 4.290 -0.046 RESID 38 (C): C 174.215 174.215 176.555 -2.340 RESID 38 (C): CA 59.236 59.236 63.091 -3.855 RESID 38 (C): CB 23.359 23.359 27.768 -4.409 RESID 38 (C): H 7.836 7.836 7.976 -0.140 RESID 39 (L): N 120.798 120.798 121.699 -0.901 RESID 39 (L): HA 4.113 4.113 4.067 0.046 RESID 39 (L): C 175.506 175.506 179.089 -3.583 RESID 39 (L): CA 54.868 54.868 58.075 -3.208 RESID 39 (L): CB 37.849 37.849 41.256 -3.407 RESID 39 (L): H 7.999 7.999 8.147 -0.148 RESID 40 (V): N 118.510 118.510 119.602 -1.092 RESID 40 (V): HA 3.596 3.596 3.716 -0.120 RESID 40 (V): C 174.544 174.544 177.825 -3.281 RESID 40 (V): CA 63.719 63.719 67.329 -3.610 RESID 40 (V): CB 27.914 27.914 31.578 -3.664 RESID 40 (V): H 7.803 7.803 8.128 -0.325 RESID 41 (V): N 119.131 119.131 120.090 -0.959 RESID 41 (V): HA 3.692 3.692 3.544 0.148 RESID 41 (V): C 175.924 175.924 177.602 -1.678 RESID 41 (V): CA 63.459 63.459 66.428 -2.969 RESID 41 (V): CB 28.041 28.041 31.610 -3.569 RESID 41 (V): H 7.624 7.624 8.037 -0.413 RESID 42 (A): N 122.172 122.172 120.898 1.274 RESID 42 (A): HA 4.105 4.105 3.936 0.169 RESID 42 (A): C 176.582 176.582 179.085 -2.503 RESID 42 (A): CA 52.265 52.265 55.485 -3.220 RESID 42 (A): CB 14.880 14.880 17.842 -2.962 RESID 42 (A): H 8.008 8.008 8.477 -0.469 RESID 43 (A): N 119.990 119.990 122.066 -2.076 RESID 43 (A): HA 3.991 3.991 4.041 -0.050 RESID 43 (A): C 176.455 176.455 179.672 -3.217 RESID 43 (A): CA 52.293 52.293 55.082 -2.789 RESID 43 (A): CB 14.880 14.880 18.110 -3.229 RESID 43 (A): H 8.400 8.400 7.748 0.652 RESID 44 (Y): N 118.221 118.221 119.546 -1.325 RESID 44 (Y): HA 4.219 4.219 4.232 -0.013 RESID 44 (Y): C 175.177 175.177 178.181 -3.004 RESID 44 (Y): CA 58.281 58.281 60.674 -2.393 RESID 44 (Y): CB 34.622 34.622 38.271 -3.649 RESID 44 (Y): H 8.345 8.345 8.723 -0.378 RESID 45 (R): N 119.104 119.104 119.937 -0.833 RESID 45 (R): HA 3.833 3.833 3.974 -0.141 RESID 45 (R): C 176.531 176.531 178.812 -2.281 RESID 45 (R): CA 56.430 56.430 60.371 -3.941 RESID 45 (R): CB 26.206 26.206 30.161 -3.955 RESID 45 (R): H 8.275 8.275 8.392 -0.117 RESID 46 (I): N 119.719 119.719 120.272 -0.553 RESID 46 (I): HA 3.701 3.701 3.599 0.102 RESID 46 (I): C 174.873 174.873 177.888 -3.015 RESID 46 (I): CA 61.434 61.434 65.901 -4.467 RESID 46 (I): CB 33.862 33.862 37.723 -3.861 RESID 46 (I): H 8.119 8.119 8.472 -0.353 RESID 47 (Y): N 121.419 121.419 119.340 2.079 RESID 47 (Y): HA 3.982 3.982 4.057 -0.075 RESID 47 (Y): C 175.544 175.544 178.108 -2.564 RESID 47 (Y): CA 58.599 58.599 61.963 -3.364 RESID 47 (Y): CB 34.875 34.875 38.124 -3.249 RESID 47 (Y): H 8.383 8.383 8.100 0.283 RESID 48 (R): N 118.278 118.278 117.976 0.302 RESID 48 (R): HA 3.692 3.692 4.166 -0.474 RESID 48 (R): C 175.671 175.671 178.048 -2.377 RESID 48 (R): CA 54.955 54.955 58.910 -3.955 RESID 48 (R): CB 25.953 25.953 30.358 -4.405 RESID 48 (R): H 8.074 8.074 7.964 0.110 RESID 49 (L): N 120.350 120.350 118.941 1.409 RESID 49 (L): HA 4.148 4.148 4.034 0.114 RESID 49 (L): C 175.772 175.772 177.874 -2.102 RESID 49 (L): CA 53.508 53.508 57.665 -4.157 RESID 49 (L): CB 38.481 38.481 41.976 -3.495 RESID 49 (L): H 7.744 7.744 8.213 -0.469 RESID 50 (R): N 117.990 117.990 117.464 0.526 RESID 50 (R): HA 4.154 4.154 4.094 0.060 RESID 50 (R): C 174.139 174.139 175.252 -1.113 RESID 50 (R): CA 54.058 54.058 57.630 -3.572 RESID 50 (R): CB 26.206 26.206 30.768 -4.562 RESID 50 (R): H 7.686 7.686 7.947 -0.261 RESID 51 (S): N 115.124 115.124 114.668 0.456 RESID 51 (S): HA 4.274 4.274 4.179 0.095 RESID 51 (S): C 172.392 172.392 173.770 -1.378 RESID 51 (S): CA 56.112 56.112 58.069 -1.957 RESID 51 (S): CB 60.075 60.075 63.630 -3.555 RESID 51 (S): H 7.873 7.873 8.459 -0.586 RESID 52 (R): N 122.132 122.132 123.745 -1.613 RESID 52 (R): HA 4.276 4.276 4.156 0.120 RESID 52 (R): C 174.316 174.316 177.780 -3.464 RESID 52 (R): CA 53.422 53.422 56.934 -3.513 RESID 52 (R): CB 26.332 26.332 30.847 -4.515 RESID 52 (R): H 7.923 7.923 8.443 -0.520 RESID 53 (G): N 108.907 108.907 109.402 -0.495 RESID 53 (G): C 171.405 171.405 174.010 -2.605 RESID 53 (G): CA 42.459 42.459 45.588 -3.129 RESID 53 (G): H 8.142 8.142 8.494 -0.352 RESID 54 (S): N 115.609 115.609 118.064 -2.455 RESID 54 (S): HA 4.470 4.470 4.619 -0.149 RESID 54 (S): C 172.367 172.367 173.904 -1.537 RESID 54 (S): CA 55.504 55.504 57.911 -2.407 RESID 54 (S): CB 60.537 60.537 63.538 -3.001 RESID 54 (S): H 8.042 8.042 8.120 -0.078 RESID 55 (T): N 117.148 117.148 117.958 -0.810 RESID 55 (T): HA 4.244 4.244 4.047 0.197 RESID 55 (T): C 171.785 171.785 173.601 -1.816 RESID 55 (T): CA 59.612 59.612 63.212 -3.600 RESID 55 (T): CB 66.322 66.322 68.559 -2.237 RESID 55 (T): H 8.123 8.123 8.374 -0.251 RESID 56 (K): N 123.462 123.462 118.478 4.984 RESID 56 (K): HA 4.244 4.244 4.151 0.093 RESID 56 (K): C 173.848 173.848 175.655 -1.807 RESID 56 (K): CA 53.566 53.566 57.423 -3.857 RESID 56 (K): CB 29.117 29.117 30.756 -1.639 RESID 56 (K): H 8.184 8.184 8.314 -0.130 RESID 57 (M): N 121.145 121.145 116.549 4.596 RESID 57 (M): HA 4.425 4.425 4.480 -0.055 RESID 57 (M): C 172.835 172.835 175.138 -2.303 RESID 57 (M): CA 52.930 52.930 55.923 -2.993 RESID 57 (M): CB 29.876 29.876 33.792 -3.916 RESID 57 (M): H 8.153 8.153 8.184 -0.031 RESID 58 (S): N 116.811 116.811 117.817 -1.006 RESID 58 (S): HA 4.470 4.470 4.871 -0.401 RESID 58 (S): C 171.620 171.620 174.444 -2.824 RESID 58 (S): CA 55.041 55.041 57.456 -2.415 RESID 58 (S): CB 60.653 60.653 65.196 -4.543 RESID 58 (S): H 7.895 7.895 7.741 0.154 RESID 59 (I): N 122.346 122.346 118.048 4.298 RESID 59 (I): HA 3.990 3.990 4.302 -0.312 RESID 59 (I): C 173.127 173.127 175.719 -2.592 RESID 59 (I): CA 58.542 58.542 62.194 -3.652 RESID 59 (I): CB 34.938 34.938 38.845 -3.907 RESID 59 (I): H 8.110 8.110 8.560 -0.450 RESID 60 (H): N 121.006 121.006 118.782 2.224 RESID 60 (H): HA 4.014 4.014 4.790 -0.776 RESID 60 (H): C 172.443 172.443 174.867 -2.424 RESID 60 (H): CA 53.364 53.364 56.895 -3.530 RESID 60 (H): CB 25.510 25.510 31.965 -6.455 RESID 60 (H): H 8.235 8.235 8.018 0.217 RESID 61 (L): N 120.472 120.472 121.916 -1.444 RESID 61 (L): HA 4.189 4.189 4.644 -0.455 RESID 61 (L): CA 53.190 53.190 55.524 -2.334 RESID 61 (L): CB 38.864 38.864 40.768 -1.904 RESID 61 (L): H 8.045 8.045 8.123 -0.078 RESID 62 (I): N 117.281 117.281 115.741 1.540 RESID 62 (I): HA 3.897 3.897 4.492 -0.595 RESID 62 (I): CA 59.149 59.149 60.805 -1.656 RESID 62 (I): CB 34.432 34.432 37.852 -3.420 RESID 62 (I): H 7.555 7.555 8.052 -0.497 RESID 63 (H): N 119.488 119.488 121.034 -1.546 RESID 63 (H): HA 4.637 4.637 4.772 -0.135 RESID 63 (H): CA 52.438 52.438 57.755 -5.317 RESID 63 (H): CB 25.130 25.130 30.818 -5.688 RESID 63 (H): H 8.179 8.179 8.738 -0.559 RESID 64 (T): N 112.132 112.132 113.716 -1.584 RESID 64 (T): HA 4.296 4.296 4.710 -0.414 RESID 64 (T): C 175.063 175.063 174.923 0.140 RESID 64 (T): CA 58.802 58.802 61.010 -2.208 RESID 64 (T): CB 67.588 67.588 70.410 -2.822 RESID 64 (T): H 7.576 7.576 7.634 -0.058 RESID 65 (R): N 123.493 123.493 123.594 -0.101 RESID 65 (R): HA 4.296 4.296 4.495 -0.199 RESID 65 (R): C 175.633 175.633 175.910 -0.277 RESID 65 (R): CA 55.331 55.331 56.221 -0.890 RESID 65 (R): CB 26.143 26.143 28.258 -2.115 RESID 65 (R): H 8.713 8.713 8.958 -0.245 RESID 66 (V): N 117.974 117.974 122.209 -4.235 RESID 66 (V): HA 3.997 3.997 3.865 0.132 RESID 66 (V): C 174.215 174.215 176.541 -2.326 RESID 66 (V): CA 61.694 61.694 65.118 -3.424 RESID 66 (V): CB 28.041 28.041 32.038 -3.997 RESID 66 (V): H 7.987 7.987 7.827 0.160 RESID 67 (A): N 123.016 123.016 122.388 0.628 RESID 67 (A): HA 4.000 4.000 4.087 -0.087 RESID 67 (A): C 175.367 175.367 178.939 -3.572 RESID 67 (A): CA 52.120 52.120 55.246 -3.126 RESID 67 (A): CB 14.753 14.753 18.145 -3.392 RESID 67 (A): H 7.645 7.645 8.404 -0.759 RESID 68 (A): N 120.682 120.682 120.702 -0.020 RESID 68 (A): HA 4.179 4.179 3.915 0.264 RESID 68 (A): C 178.354 178.354 179.613 -1.259 RESID 68 (A): CA 52.149 52.149 54.904 -2.755 RESID 68 (A): CB 14.753 14.753 17.950 -3.196 RESID 68 (A): H 7.931 7.931 7.792 0.139 RESID 69 (Q): N 119.129 119.129 119.134 -0.005 RESID 69 (Q): HA 4.276 4.276 3.897 0.379 RESID 69 (Q): C 175.430 175.430 178.099 -2.669 RESID 69 (Q): CA 55.273 55.273 58.977 -3.704 RESID 69 (Q): CB 25.130 25.130 28.731 -3.601 RESID 69 (Q): H 8.213 8.213 8.316 -0.103 RESID 70 (A): N 122.065 122.065 120.153 1.912 RESID 70 (A): HA 4.000 4.000 4.011 -0.011 RESID 70 (A): C 176.734 176.734 178.942 -2.208 RESID 70 (A): CA 52.149 52.149 54.580 -2.431 RESID 70 (A): CB 14.753 14.753 17.722 -2.969 RESID 70 (A): H 8.397 8.397 8.169 0.228 RESID 71 (C): N 115.893 115.893 117.547 -1.654 RESID 71 (C): HA 4.053 4.053 3.996 0.057 RESID 71 (C): C 173.696 173.696 176.936 -3.240 RESID 71 (C): CA 60.451 60.451 63.241 -2.790 RESID 71 (C): CB 23.485 23.485 27.332 -3.847 RESID 71 (C): H 8.169 8.169 7.607 0.562 RESID 72 (A): N 122.868 122.868 123.376 -0.508 RESID 72 (A): HA 4.260 4.260 4.089 0.171 RESID 72 (A): C 177.886 177.886 179.109 -1.223 RESID 72 (A): CA 52.033 52.033 55.149 -3.116 RESID 72 (A): CB 14.753 14.753 18.075 -3.322 RESID 72 (A): H 7.742 7.742 8.307 -0.565 RESID 73 (V): N 118.066 118.066 118.576 -0.510 RESID 73 (V): HA 3.776 3.776 3.510 0.266 RESID 73 (V): C 175.696 175.696 178.312 -2.616 RESID 73 (V): CA 62.649 62.649 66.588 -3.939 RESID 73 (V): CB 28.104 28.104 31.243 -3.139 RESID 73 (V): H 8.050 8.050 8.364 -0.314 RESID 74 (G): N 109.146 109.146 105.910 3.236 RESID 74 (G): C 171.962 171.962 175.385 -3.423 RESID 74 (G): CA 44.570 44.570 46.837 -2.267 RESID 74 (G): H 8.648 8.648 8.021 0.627 RESID 75 (A): N 123.035 123.035 125.419 -2.384 RESID 75 (A): HA 4.089 4.089 3.941 0.148 RESID 75 (A): C 178.253 178.253 179.618 -1.365 RESID 75 (A): CA 52.438 52.438 54.885 -2.447 RESID 75 (A): CB 14.690 14.690 18.254 -3.564 RESID 75 (A): H 8.213 8.213 7.683 0.530 RESID 76 (I): N 120.121 120.121 119.479 0.642 RESID 76 (I): HA 3.829 3.829 3.474 0.355 RESID 76 (I): C 176.506 176.506 178.186 -1.680 RESID 76 (I): CA 61.318 61.318 65.767 -4.449 RESID 76 (I): CB 34.368 34.368 37.865 -3.497 RESID 76 (I): H 7.523 7.523 8.198 -0.675 RESID 77 (M): N 120.468 120.468 118.520 1.948 RESID 77 (M): HA 4.116 4.116 3.949 0.167 RESID 77 (M): C 175.038 175.038 178.616 -3.578 RESID 77 (M): CA 56.314 56.314 59.277 -2.963 RESID 77 (M): CB 34.242 34.242 32.106 2.136 RESID 77 (M): H 8.239 8.239 8.058 0.181 RESID 78 (L): N 119.389 119.389 119.632 -0.243 RESID 78 (L): HA 3.964 3.964 3.904 0.060 RESID 78 (L): C 176.202 176.202 178.989 -2.787 RESID 78 (L): CA 54.868 54.868 58.358 -3.490 RESID 78 (L): CB 37.785 37.785 41.582 -3.797 RESID 78 (L): H 8.571 8.571 8.557 0.014 RESID 79 (G): N 105.857 105.857 106.646 -0.789 RESID 79 (G): C 173.861 173.861 175.580 -1.719 RESID 79 (G): CA 44.252 44.252 47.411 -3.159 RESID 79 (G): H 8.006 8.006 8.259 -0.253 RESID 80 (A): N 125.631 125.631 124.830 0.801 RESID 80 (A): HA 4.295 4.295 4.026 0.269 RESID 80 (A): C 177.544 177.544 179.803 -2.259 RESID 80 (A): CA 52.004 52.004 55.013 -3.009 RESID 80 (A): CB 14.690 14.690 18.234 -3.544 RESID 80 (A): H 7.971 7.971 8.244 -0.273 RESID 81 (V): N 118.858 118.858 119.620 -0.762 RESID 81 (V): HA 3.740 3.740 3.420 0.320 RESID 81 (V): C 174.974 174.974 178.080 -3.106 RESID 81 (V): CA 63.314 63.314 67.011 -3.697 RESID 81 (V): CB 27.788 27.788 31.655 -3.867 RESID 81 (V): H 8.206 8.206 7.726 0.480 RESID 82 (Y): N 121.151 121.151 118.630 2.521 RESID 82 (Y): HA 4.277 4.277 3.958 0.319 RESID 82 (Y): C 176.038 176.038 178.563 -2.525 RESID 82 (Y): CA 58.802 58.802 62.111 -3.309 RESID 82 (Y): CB 34.432 34.432 38.249 -3.817 RESID 82 (Y): H 8.614 8.614 8.737 -0.123 RESID 83 (T): N 118.253 118.253 113.915 4.338 RESID 83 (T): HA 4.340 4.340 4.081 0.259 RESID 83 (T): CA 63.980 63.980 66.284 -2.304 RESID 83 (T): CB 65.437 65.437 68.688 -3.251 RESID 83 (T): H 8.361 8.361 8.302 0.059 RESID 84 (M): N 121.616 121.616 121.883 -0.267 RESID 84 (M): C 175.949 175.949 178.147 -2.198 RESID 84 (M): CA 56.603 56.603 59.625 -3.022 RESID 84 (M): CB 29.180 29.180 32.621 -3.441 RESID 84 (M): H 8.053 8.053 8.109 -0.056 RESID 85 (Y): N 120.690 120.690 117.956 2.734 RESID 85 (Y): HA 4.170 4.170 4.180 -0.010 RESID 85 (Y): C 173.709 173.709 177.608 -3.899 RESID 85 (Y): CA 58.484 58.484 60.629 -2.145 RESID 85 (Y): CB 34.938 34.938 37.813 -2.875 RESID 85 (Y): H 8.543 8.543 8.666 -0.123 RESID 86 (S): N 115.536 115.536 113.862 1.674 RESID 86 (S): HA 3.802 3.802 4.361 -0.559 RESID 86 (S): C 174.709 174.709 176.750 -2.041 RESID 86 (S): CA 58.542 58.542 61.099 -2.557 RESID 86 (S): CB 59.243 59.243 63.850 -4.607 RESID 86 (S): H 8.422 8.422 8.206 0.216 RESID 87 (D): N 121.132 121.132 123.841 -2.709 RESID 87 (D): HA 4.349 4.349 4.383 -0.034 RESID 87 (D): C 175.177 175.177 177.772 -2.595 RESID 87 (D): CA 53.769 53.769 56.483 -2.714 RESID 87 (D): CB 36.330 36.330 40.477 -4.147 RESID 87 (D): H 8.295 8.295 8.262 0.033 RESID 88 (Y): N 122.430 122.430 120.053 2.377 RESID 88 (Y): HA 4.116 4.116 4.165 -0.049 RESID 88 (Y): C 174.772 174.772 176.010 -1.238 RESID 88 (Y): CA 58.542 58.542 59.387 -0.845 RESID 88 (Y): CB 35.128 35.128 38.415 -3.287 RESID 88 (Y): H 7.919 7.919 8.090 -0.171 RESID 89 (V): N 118.321 118.321 115.261 3.060 RESID 89 (V): HA 3.426 3.426 3.438 -0.012 RESID 89 (V): C 176.101 176.101 176.945 -0.844 RESID 89 (V): CA 62.794 62.794 62.754 0.040 RESID 89 (V): CB 27.851 27.851 32.412 -4.561 RESID 89 (V): H 8.121 8.121 7.549 0.572 RESID 90 (K): N 120.272 120.272 120.297 -0.025 RESID 90 (K): HA 4.009 4.009 3.930 0.079 RESID 90 (K): C 176.126 176.126 176.832 -0.706 RESID 90 (K): CA 55.851 55.851 58.416 -2.564 RESID 90 (K): CB 28.610 28.610 32.658 -4.048 RESID 90 (K): H 7.708 7.708 8.354 -0.646 RESID 91 (R): N 119.904 119.904 118.180 1.724 RESID 91 (R): HA 4.028 4.028 4.379 -0.351 RESID 91 (R): C 175.544 175.544 174.528 1.016 RESID 91 (R): CA 55.186 55.186 56.041 -0.855 RESID 91 (R): CB 26.269 26.269 30.486 -4.217 RESID 91 (R): H 7.685 7.685 7.837 -0.152 RESID 92 (M): N 118.654 118.654 125.509 -6.855 RESID 92 (M): HA 4.248 4.248 4.631 -0.383 RESID 92 (M): C 174.810 174.810 175.075 -0.265 RESID 92 (M): CA 53.508 53.508 55.350 -1.842 RESID 92 (M): CB 26.016 26.016 34.403 -8.387 RESID 92 (M): H 7.790 7.790 8.650 -0.860 RESID 93 (A): N 122.890 122.890 127.322 -4.432 RESID 93 (A): HA 4.211 4.211 4.137 0.074 RESID 93 (A): C 175.633 175.633 177.750 -2.117 RESID 93 (A): CA 49.922 49.922 51.982 -2.060 RESID 93 (A): CB 15.259 15.259 18.343 -3.084 RESID 93 (A): H 7.648 7.648 8.586 -0.938 RESID 94 (Q): N 119.315 119.315 120.278 -0.963 RESID 94 (Q): HA 4.199 4.199 4.044 0.155 RESID 94 (Q): C 173.676 173.676 176.180 -2.504 RESID 94 (Q): CA 53.364 53.364 58.274 -4.910 RESID 94 (Q): CB 25.890 25.890 28.907 -3.017 RESID 94 (Q): H 7.887 7.887 8.820 -0.933 RESID 95 (D): N 121.546 121.546 111.880 9.666 RESID 95 (D): HA 4.560 4.560 4.578 -0.018 RESID 95 (D): CA 51.484 51.484 54.405 -2.921 RESID 95 (D): CB 37.722 37.722 40.817 -3.095 RESID 95 (D): H 8.199 8.199 8.012 0.187 RESID 96 (A): N 125.033 125.033 125.170 -0.137 RESID 96 (A): HA 4.255 4.255 4.012 0.243 RESID 96 (A): C 175.645 175.645 178.015 -2.370 RESID 96 (A): CA 49.777 49.777 53.411 -3.634 RESID 96 (A): CB 15.576 15.576 17.436 -1.860 RESID 96 (A): H 8.062 8.062 8.430 -0.368 RESID 97 (G): N 108.048 108.048 110.613 -2.565 RESID 97 (G): C 171.418 171.418 173.418 -2.000 RESID 97 (G): CA 42.140 42.140 45.292 -3.152 RESID 97 (G): H 8.196 8.196 8.361 -0.165 RESID 98 (E): N 121.445 121.445 121.646 -0.201 RESID 98 (E): HA 4.265 4.265 4.423 -0.158 RESID 98 (E): C 172.987 172.987 175.701 -2.714 RESID 98 (E): CA 53.277 53.277 56.000 -2.723 RESID 98 (E): CB 26.396 26.396 31.482 -5.086 RESID 98 (E): H 8.086 8.086 8.090 -0.004 N HA C CA CB H RESID 3 (A): -4.284 ----- -1.648 -2.122 -2.463 -0.232 RESID 4 (N): -0.966 -0.039 -1.228 -3.472 -5.012 0.511 RESID 5 (R): -1.083 -0.232 -2.149 -2.737 -4.404 -0.356 RESID 6 (R): -0.372 -0.064 -2.097 -4.086 -4.967 -0.077 RESID 7 (W): -0.987 -0.642 -3.366 -2.297 -4.241 -0.835 RESID 8 (W): -7.532 -0.528 -4.359 -2.784 -5.891 -1.512 RESID 9 (V): -0.119 -0.493 -3.291 -3.415 -3.051 -1.230 RESID 11 (P): ----- ----- ----- -2.639 -3.497 ----- RESID 12 (D): 0.636 -0.113 -0.510 -3.103 -3.844 -0.083 RESID 13 (D): -0.076 -0.079 0.431 -2.709 -5.162 -0.139 RESID 14 (E): 0.692 0.108 -2.148 -3.066 -2.875 -0.230 RESID 15 (D): -3.893 -0.176 -2.088 -2.669 -3.237 0.041 RESID 16 (C): -4.652 -0.279 ----- -3.108 -5.489 -0.533 RESID 17 (V): 8.664 -0.499 -0.685 -0.065 -4.657 0.410 RESID 18 (S): 0.900 -0.305 ----- -0.999 -4.775 0.246 RESID 19 (E): -0.132 0.021 -2.944 -4.228 -4.125 -1.098 RESID 20 (K): -0.038 -0.151 -5.409 -3.341 -3.199 -0.121 RESID 21 (L): -0.983 -0.078 ----- -3.270 -2.753 -0.179 RESID 22 (L): -0.240 0.117 ----- -3.751 -3.125 -0.500 RESID 23 (R): 1.619 -0.017 -2.872 -2.774 -4.102 -0.122 RESID 24 (K): 1.055 0.131 -1.775 -4.048 -3.978 -0.317 RESID 25 (T): -1.953 -0.044 -2.140 -1.406 -2.739 -0.118 RESID 26 (R): -5.369 -0.026 -2.462 -2.720 -3.736 -0.451 RESID 27 (E): -0.851 -0.236 -1.812 -3.020 -3.448 -0.782 RESID 28 (S): 0.658 -0.348 -2.067 -2.997 -3.916 -0.321 RESID 29 (P): ----- -0.074 ----- -1.920 -3.000 ----- RESID 30 (L): 1.242 -0.337 ----- -4.031 -2.271 -0.371 RESID 31 (V): -4.667 0.410 -3.860 -10.710 -0.554 -0.957 RESID 32 (P): ----- 0.210 ----- -5.630 -3.395 ----- RESID 33 (I): 2.653 0.235 -5.478 -4.254 -2.429 0.180 RESID 34 (G): 4.308 ----- -3.022 -3.739 ----- -0.093 RESID 35 (L): -1.079 0.278 -3.291 -3.667 -3.166 0.223 RESID 36 (G): 0.428 ----- -3.482 -2.877 ----- -0.172 RESID 37 (G): -0.108 ----- -2.789 -2.662 ----- -0.086 RESID 38 (C): -0.928 -0.046 -2.340 -3.855 -4.409 -0.140 RESID 39 (L): -0.901 0.046 -3.583 -3.208 -3.407 -0.148 RESID 40 (V): -1.092 -0.120 -3.281 -3.610 -3.664 -0.325 RESID 41 (V): -0.959 0.148 -1.678 -2.969 -3.569 -0.413 RESID 42 (A): 1.274 0.169 -2.503 -3.220 -2.962 -0.469 RESID 43 (A): -2.076 -0.050 -3.217 -2.789 -3.229 0.652 RESID 44 (Y): -1.325 -0.013 -3.004 -2.393 -3.649 -0.378 RESID 45 (R): -0.833 -0.141 -2.281 -3.941 -3.955 -0.117 RESID 46 (I): -0.553 0.102 -3.015 -4.467 -3.861 -0.353 RESID 47 (Y): 2.079 -0.075 -2.564 -3.364 -3.249 0.283 RESID 48 (R): 0.302 -0.474 -2.377 -3.955 -4.405 0.110 RESID 49 (L): 1.409 0.114 -2.102 -4.157 -3.495 -0.469 RESID 50 (R): 0.526 0.060 -1.113 -3.572 -4.562 -0.261 RESID 51 (S): 0.456 0.095 -1.378 -1.957 -3.555 -0.586 RESID 52 (R): -1.613 0.120 -3.464 -3.513 -4.515 -0.520 RESID 53 (G): -0.495 ----- -2.605 -3.129 ----- -0.352 RESID 54 (S): -2.455 -0.149 -1.537 -2.407 -3.001 -0.078 RESID 55 (T): -0.810 0.197 -1.816 -3.600 -2.237 -0.251 RESID 56 (K): 4.984 0.093 -1.807 -3.857 -1.639 -0.130 RESID 57 (M): 4.596 -0.055 -2.303 -2.993 -3.916 -0.031 RESID 58 (S): -1.006 -0.401 -2.824 -2.415 -4.543 0.154 RESID 59 (I): 4.298 -0.312 -2.592 -3.652 -3.907 -0.450 RESID 60 (H): 2.224 -0.776 -2.424 -3.530 -6.455 0.217 RESID 61 (L): -1.444 -0.455 ----- -2.334 -1.904 -0.078 RESID 62 (I): 1.540 -0.595 ----- -1.656 -3.420 -0.497 RESID 63 (H): -1.546 -0.135 ----- -5.317 -5.688 -0.559 RESID 64 (T): -1.584 -0.414 0.140 -2.208 -2.822 -0.058 RESID 65 (R): -0.101 -0.199 -0.277 -0.890 -2.115 -0.245 RESID 66 (V): -4.235 0.132 -2.326 -3.424 -3.997 0.160 RESID 67 (A): 0.628 -0.087 -3.572 -3.126 -3.392 -0.759 RESID 68 (A): -0.020 0.264 -1.259 -2.755 -3.196 0.139 RESID 69 (Q): -0.005 0.379 -2.669 -3.704 -3.601 -0.103 RESID 70 (A): 1.912 -0.011 -2.208 -2.431 -2.969 0.228 RESID 71 (C): -1.654 0.057 -3.240 -2.790 -3.847 0.562 RESID 72 (A): -0.508 0.171 -1.223 -3.116 -3.322 -0.565 RESID 73 (V): -0.510 0.266 -2.616 -3.939 -3.139 -0.314 RESID 74 (G): 3.236 ----- -3.423 -2.267 ----- 0.627 RESID 75 (A): -2.384 0.148 -1.365 -2.447 -3.564 0.530 RESID 76 (I): 0.642 0.355 -1.680 -4.449 -3.497 -0.675 RESID 77 (M): 1.948 0.167 -3.578 -2.963 2.136 0.181 RESID 78 (L): -0.243 0.060 -2.787 -3.490 -3.797 0.014 RESID 79 (G): -0.789 ----- -1.719 -3.159 ----- -0.253 RESID 80 (A): 0.801 0.269 -2.259 -3.009 -3.544 -0.273 RESID 81 (V): -0.762 0.320 -3.106 -3.697 -3.867 0.480 RESID 82 (Y): 2.521 0.319 -2.525 -3.309 -3.817 -0.123 RESID 83 (T): 4.338 0.259 ----- -2.304 -3.251 0.059 RESID 84 (M): -0.267 ----- -2.198 -3.022 -3.441 -0.056 RESID 85 (Y): 2.734 -0.010 -3.899 -2.145 -2.875 -0.123 RESID 86 (S): 1.674 -0.559 -2.041 -2.557 -4.607 0.216 RESID 87 (D): -2.709 -0.034 -2.595 -2.714 -4.147 0.033 RESID 88 (Y): 2.377 -0.049 -1.238 -0.845 -3.287 -0.171 RESID 89 (V): 3.060 -0.012 -0.844 0.040 -4.561 0.572 RESID 90 (K): -0.025 0.079 -0.706 -2.564 -4.048 -0.646 RESID 91 (R): 1.724 -0.351 1.016 -0.855 -4.217 -0.152 RESID 92 (M): -6.855 -0.383 -0.265 -1.842 -8.387 -0.860 RESID 93 (A): -4.432 0.074 -2.117 -2.060 -3.084 -0.938 RESID 94 (Q): -0.963 0.155 -2.504 -4.910 -3.017 -0.933 RESID 95 (D): 9.666 -0.018 ----- -2.921 -3.095 0.187 RESID 96 (A): -0.137 0.243 -2.370 -3.634 -1.860 -0.368 RESID 97 (G): -2.565 ----- -2.000 -3.152 ----- -0.165 RESID 98 (E): -0.201 -0.158 -2.714 -2.723 -5.086 -0.004 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 93 Average Difference: 0.073 +/- 2.698 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 100 Average Difference: 0.023 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 2.557 ppm Count: 83 Average Difference: 2.302 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 3.312 ppm Count: 96 Average Difference: 3.069 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 3.811 ppm Count: 89 Average Difference: 3.610 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 93 Average Difference: 0.204 +/- 0.414 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.280 -0.046 RESID 2 (S): HA 4.828 4.828 4.906 -0.078 RESID 2 (S): C 171.696 171.696 173.340 -1.644 RESID 2 (S): CA 55.273 55.273 58.305 -3.032 RESID 2 (S): CB 60.624 60.624 64.492 -3.868 RESID 2 (S): H 7.958 7.958 8.588 -0.630 RESID 3 (A): N 125.895 125.895 126.941 -1.046 RESID 3 (A): C 174.633 174.633 176.718 -2.085 RESID 3 (A): CA 49.719 49.719 52.846 -3.127 RESID 3 (A): CB 15.512 15.512 19.440 -3.928 RESID 3 (A): H 8.273 8.273 8.644 -0.371 RESID 4 (N): N 118.166 118.166 117.591 0.575 RESID 4 (N): HA 4.600 4.600 5.146 -0.546 RESID 4 (N): C 172.089 172.089 173.539 -1.450 RESID 4 (N): CA 50.269 50.269 52.636 -2.368 RESID 4 (N): CB 35.571 35.571 41.239 -5.668 RESID 4 (N): H 8.307 8.307 8.856 -0.549 RESID 5 (R): N 121.553 121.553 122.048 -0.495 RESID 5 (R): HA 4.169 4.169 4.408 -0.239 RESID 5 (R): C 173.013 173.013 174.146 -1.133 RESID 5 (R): CA 52.814 52.814 56.261 -3.447 RESID 5 (R): CB 27.218 27.218 31.288 -4.070 RESID 5 (R): H 8.058 8.058 8.820 -0.762 RESID 6 (R): N 122.689 122.689 122.696 -0.007 RESID 6 (R): HA 3.941 3.941 4.734 -0.793 RESID 6 (R): C 173.392 173.392 175.133 -1.741 RESID 6 (R): CA 52.265 52.265 55.536 -3.271 RESID 6 (R): CB 26.206 26.206 31.474 -5.268 RESID 6 (R): H 8.122 8.122 8.364 -0.242 RESID 7 (W): N 120.901 120.901 122.674 -1.773 RESID 7 (W): HA 4.418 4.418 4.538 -0.120 RESID 7 (W): C 172.557 172.557 174.631 -2.074 RESID 7 (W): CA 54.521 54.521 57.751 -3.230 RESID 7 (W): CB 26.079 26.079 29.019 -2.940 RESID 7 (W): H 7.585 7.585 8.811 -1.226 RESID 8 (W): N 118.192 118.192 123.986 -5.794 RESID 8 (W): HA 4.451 4.451 5.036 -0.585 RESID 8 (W): C 171.456 171.456 174.884 -3.428 RESID 8 (W): CA 53.942 53.942 55.891 -1.949 RESID 8 (W): CB 25.510 25.510 29.093 -3.583 RESID 8 (W): H 6.811 6.811 8.283 -1.472 RESID 9 (V): N 122.005 122.005 121.519 0.486 RESID 9 (V): HA 4.152 4.152 4.300 -0.148 RESID 9 (V): C 170.671 170.671 173.936 -3.265 RESID 9 (V): CA 56.083 56.083 58.136 -2.053 RESID 9 (V): CB 29.180 29.180 32.761 -3.581 RESID 9 (V): H 6.949 6.949 7.676 -0.727 RESID 11 (P): CA 60.332 60.332 62.660 -2.328 RESID 11 (P): CB 29.383 29.383 32.193 -2.810 RESID 12 (D): N 119.443 119.443 118.728 0.715 RESID 12 (D): HA 4.524 4.524 4.313 0.211 RESID 12 (D): C 174.215 174.215 174.985 -0.770 RESID 12 (D): CA 51.426 51.426 55.103 -3.678 RESID 12 (D): CB 37.279 37.279 40.713 -3.434 RESID 12 (D): H 8.241 8.241 8.455 -0.214 RESID 13 (D): N 119.369 119.369 119.888 -0.519 RESID 13 (D): HA 4.580 4.580 4.720 -0.140 RESID 13 (D): C 175.379 175.379 176.295 -0.916 RESID 13 (D): CA 51.107 51.107 55.050 -3.942 RESID 13 (D): CB 37.342 37.342 42.964 -5.622 RESID 13 (D): H 7.980 7.980 8.575 -0.595 RESID 14 (E): N 121.036 121.036 119.342 1.694 RESID 14 (E): HA 4.160 4.160 4.348 -0.188 RESID 14 (E): C 173.633 173.633 175.023 -1.390 RESID 14 (E): CA 54.116 54.116 56.227 -2.111 RESID 14 (E): CB 26.206 26.206 31.268 -5.062 RESID 14 (E): H 8.197 8.197 8.318 -0.121 RESID 15 (D): N 120.130 120.130 120.102 0.028 RESID 15 (D): HA 4.642 4.642 4.552 0.090 RESID 15 (D): C 173.595 173.595 175.151 -1.556 RESID 15 (D): CA 51.455 51.455 54.623 -3.168 RESID 15 (D): CB 37.469 37.469 41.275 -3.806 RESID 15 (D): H 8.308 8.308 8.400 -0.092 RESID 16 (C): N 118.700 118.700 119.423 -0.723 RESID 16 (C): HA 4.451 4.451 4.543 -0.092 RESID 16 (C): CA 55.736 55.736 60.175 -4.439 RESID 16 (C): CB 24.687 24.687 28.330 -3.643 RESID 16 (C): H 7.968 7.968 8.812 -0.844 RESID 17 (V): N 123.275 123.275 111.738 11.537 RESID 17 (V): HA 3.728 3.728 4.179 -0.451 RESID 17 (V): C 174.430 174.430 175.185 -0.755 RESID 17 (V): CA 62.504 62.504 62.620 -0.115 RESID 17 (V): CB 28.231 28.231 32.137 -3.906 RESID 17 (V): H 8.550 8.550 7.738 0.812 RESID 18 (S): N 116.499 116.499 115.176 1.323 RESID 18 (S): HA 3.822 3.822 4.132 -0.310 RESID 18 (S): CA 58.484 58.484 59.373 -0.888 RESID 18 (S): CB 59.109 59.109 63.288 -4.179 RESID 18 (S): H 8.447 8.447 7.904 0.543 RESID 19 (E): N 121.940 121.940 121.699 0.241 RESID 19 (E): HA 4.010 4.010 4.031 -0.021 RESID 19 (E): C 175.544 175.544 178.212 -2.668 RESID 19 (E): CA 55.620 55.620 59.794 -4.174 RESID 19 (E): CB 25.447 25.447 29.524 -4.077 RESID 19 (E): H 7.686 7.686 8.792 -1.106 RESID 20 (K): N 119.855 119.855 120.538 -0.683 RESID 20 (K): HA 3.920 3.920 4.068 -0.148 RESID 20 (K): C 173.696 173.696 179.018 -5.322 RESID 20 (K): CA 56.054 56.054 59.340 -3.286 RESID 20 (K): CB 28.927 28.927 32.012 -3.085 RESID 20 (K): H 7.898 7.898 7.797 0.101 RESID 21 (L): N 119.542 119.542 121.310 -1.768 RESID 21 (L): HA 4.041 4.041 4.070 -0.029 RESID 21 (L): CA 54.347 54.347 57.461 -3.114 RESID 21 (L): CB 38.418 38.418 40.908 -2.490 RESID 21 (L): H 8.056 8.056 8.231 -0.175 RESID 22 (L): N 120.384 120.384 121.221 -0.837 RESID 22 (L): HA 4.050 4.050 3.949 0.101 RESID 22 (L): CA 54.347 54.347 58.265 -3.918 RESID 22 (L): CB 37.912 37.912 41.282 -3.370 RESID 22 (L): H 8.097 8.097 8.169 -0.072 RESID 23 (R): N 119.486 119.486 116.254 3.232 RESID 23 (R): HA 3.995 3.995 4.045 -0.050 RESID 23 (R): C 175.443 175.443 178.371 -2.928 RESID 23 (R): CA 55.822 55.822 58.066 -2.244 RESID 23 (R): CB 26.332 26.332 29.977 -3.645 RESID 23 (R): H 8.032 8.032 8.259 -0.227 RESID 24 (K): N 119.009 119.009 119.743 -0.734 RESID 24 (K): HA 4.140 4.140 4.124 0.016 RESID 24 (K): C 175.633 175.633 177.458 -1.825 RESID 24 (K): CA 54.723 54.723 58.239 -3.516 RESID 24 (K): CB 28.610 28.610 32.517 -3.908 RESID 24 (K): H 7.860 7.860 7.910 -0.050 RESID 25 (T): N 112.776 112.776 116.571 -3.795 RESID 25 (T): HA 4.005 4.005 4.147 -0.142 RESID 25 (T): C 172.646 172.646 175.017 -2.371 RESID 25 (T): CA 61.810 61.810 63.547 -1.737 RESID 25 (T): CB 65.753 65.753 68.645 -2.892 RESID 25 (T): H 7.867 7.867 8.183 -0.316 RESID 26 (R): N 119.996 119.996 127.033 -7.037 RESID 26 (R): HA 4.147 4.147 4.206 -0.059 RESID 26 (R): C 174.278 174.278 176.767 -2.489 RESID 26 (R): CA 54.347 54.347 56.790 -2.443 RESID 26 (R): CB 27.028 27.028 30.743 -3.715 RESID 26 (R): H 7.765 7.765 8.284 -0.519 RESID 27 (E): N 118.067 118.067 120.272 -2.205 RESID 27 (E): HA 4.287 4.287 4.497 -0.210 RESID 27 (E): C 173.582 173.582 175.578 -1.996 RESID 27 (E): CA 53.364 53.364 56.304 -2.940 RESID 27 (E): CB 26.206 26.206 29.208 -3.002 RESID 27 (E): H 7.764 7.764 8.739 -0.975 RESID 28 (S): N 115.900 115.900 116.441 -0.541 RESID 28 (S): HA 4.740 4.740 4.903 -0.163 RESID 28 (S): C 170.481 170.481 172.403 -1.922 RESID 28 (S): CA 53.132 53.132 55.730 -2.598 RESID 28 (S): CB 60.624 60.624 64.194 -3.570 RESID 28 (S): H 7.630 7.630 7.867 -0.237 RESID 29 (P): HA 4.536 4.536 4.725 -0.189 RESID 29 (P): CA 60.291 60.291 62.486 -2.195 RESID 29 (P): CB 29.447 29.447 32.664 -3.217 RESID 30 (L): N 120.365 120.365 120.281 0.084 RESID 30 (L): HA 4.209 4.209 4.545 -0.336 RESID 30 (L): CA 52.756 52.756 56.642 -3.886 RESID 30 (L): CB 38.924 38.924 41.444 -2.520 RESID 30 (L): H 8.034 8.034 8.012 0.022 RESID 31 (V): N 117.988 117.988 121.525 -3.537 RESID 31 (V): HA 4.233 4.233 3.830 0.403 RESID 31 (V): C 171.899 171.899 175.791 -3.892 RESID 31 (V): CA 57.587 57.587 68.238 -10.651 RESID 31 (V): CB 28.710 28.710 29.594 -0.884 RESID 31 (V): H 7.499 7.499 8.325 -0.826 RESID 32 (P): HA 4.537 4.537 4.300 0.237 RESID 32 (P): CA 60.096 60.096 65.765 -5.669 RESID 32 (P): CB 27.750 27.750 31.185 -3.435 RESID 33 (I): N 121.507 121.507 118.648 2.859 RESID 33 (I): HA 3.919 3.919 3.607 0.312 RESID 33 (I): C 173.025 173.025 178.300 -5.275 RESID 33 (I): CA 59.872 59.872 64.583 -4.711 RESID 33 (I): CB 34.495 34.495 37.454 -2.959 RESID 33 (I): H 7.982 7.982 7.983 -0.001 RESID 34 (G): N 111.381 111.381 107.333 4.048 RESID 34 (G): C 172.987 172.987 175.783 -2.796 RESID 34 (G): CA 43.008 43.008 46.793 -3.785 RESID 34 (G): H 8.540 8.540 8.465 0.075 RESID 35 (L): N 122.626 122.626 123.302 -0.676 RESID 35 (L): HA 4.249 4.249 3.860 0.389 RESID 35 (L): C 175.637 175.637 178.882 -3.245 RESID 35 (L): CA 54.232 54.232 57.721 -3.490 RESID 35 (L): CB 38.608 38.608 41.829 -3.221 RESID 35 (L): H 7.964 7.964 7.787 0.177 RESID 36 (G): N 106.708 106.708 106.060 0.648 RESID 36 (G): C 172.647 172.647 175.956 -3.309 RESID 36 (G): CA 44.426 44.426 47.181 -2.755 RESID 36 (G): H 8.521 8.521 8.600 -0.079 RESID 37 (G): N 108.586 108.586 108.917 -0.331 RESID 37 (G): C 173.291 173.291 175.739 -2.448 RESID 37 (G): CA 44.136 44.136 46.855 -2.720 RESID 37 (G): H 8.270 8.270 8.284 -0.014 RESID 38 (C): N 119.678 119.678 121.205 -1.527 RESID 38 (C): HA 4.244 4.244 4.203 0.041 RESID 38 (C): C 174.215 174.215 176.459 -2.244 RESID 38 (C): CA 59.236 59.236 62.232 -2.996 RESID 38 (C): CB 23.359 23.359 27.617 -4.258 RESID 38 (C): H 7.836 7.836 7.918 -0.082 RESID 39 (L): N 120.798 120.798 121.709 -0.911 RESID 39 (L): HA 4.113 4.113 3.876 0.237 RESID 39 (L): C 175.506 175.506 179.344 -3.838 RESID 39 (L): CA 54.868 54.868 58.528 -3.660 RESID 39 (L): CB 37.849 37.849 41.696 -3.847 RESID 39 (L): H 7.999 7.999 8.206 -0.207 RESID 40 (V): N 118.510 118.510 118.618 -0.108 RESID 40 (V): HA 3.596 3.596 3.701 -0.105 RESID 40 (V): C 174.544 174.544 177.995 -3.451 RESID 40 (V): CA 63.719 63.719 65.876 -2.158 RESID 40 (V): CB 27.914 27.914 30.722 -2.808 RESID 40 (V): H 7.803 7.803 8.161 -0.358 RESID 41 (V): N 119.131 119.131 120.086 -0.955 RESID 41 (V): HA 3.692 3.692 3.475 0.217 RESID 41 (V): C 175.924 175.924 177.959 -2.035 RESID 41 (V): CA 63.459 63.459 66.940 -3.481 RESID 41 (V): CB 28.041 28.041 30.596 -2.555 RESID 41 (V): H 7.624 7.624 8.001 -0.377 RESID 42 (A): N 122.172 122.172 121.402 0.770 RESID 42 (A): HA 4.105 4.105 3.835 0.270 RESID 42 (A): C 176.582 176.582 179.248 -2.666 RESID 42 (A): CA 52.265 52.265 55.398 -3.133 RESID 42 (A): CB 14.880 14.880 17.908 -3.028 RESID 42 (A): H 8.008 8.008 8.296 -0.288 RESID 43 (A): N 119.990 119.990 121.566 -1.576 RESID 43 (A): HA 3.991 3.991 4.018 -0.027 RESID 43 (A): C 176.455 176.455 179.406 -2.951 RESID 43 (A): CA 52.293 52.293 54.964 -2.671 RESID 43 (A): CB 14.880 14.880 17.926 -3.046 RESID 43 (A): H 8.400 8.400 7.691 0.709 RESID 44 (Y): N 118.221 118.221 119.112 -0.891 RESID 44 (Y): HA 4.219 4.219 3.906 0.313 RESID 44 (Y): C 175.177 175.177 178.446 -3.269 RESID 44 (Y): CA 58.281 58.281 62.695 -4.414 RESID 44 (Y): CB 34.622 34.622 38.280 -3.658 RESID 44 (Y): H 8.345 8.345 8.509 -0.164 RESID 45 (R): N 119.104 119.104 118.160 0.944 RESID 45 (R): HA 3.833 3.833 3.962 -0.129 RESID 45 (R): C 176.531 176.531 178.719 -2.188 RESID 45 (R): CA 56.430 56.430 59.835 -3.405 RESID 45 (R): CB 26.206 26.206 30.105 -3.899 RESID 45 (R): H 8.275 8.275 8.144 0.131 RESID 46 (I): N 119.719 119.719 120.253 -0.534 RESID 46 (I): HA 3.701 3.701 3.591 0.110 RESID 46 (I): C 174.873 174.873 178.153 -3.280 RESID 46 (I): CA 61.434 61.434 65.740 -4.306 RESID 46 (I): CB 33.862 33.862 37.634 -3.772 RESID 46 (I): H 8.119 8.119 8.454 -0.335 RESID 47 (Y): N 121.419 121.419 118.472 2.947 RESID 47 (Y): HA 3.982 3.982 3.941 0.041 RESID 47 (Y): C 175.544 175.544 177.982 -2.438 RESID 47 (Y): CA 58.599 58.599 62.042 -3.443 RESID 47 (Y): CB 34.875 34.875 37.681 -2.806 RESID 47 (Y): H 8.383 8.383 8.755 -0.372 RESID 48 (R): N 118.278 118.278 117.690 0.588 RESID 48 (R): HA 3.692 3.692 3.983 -0.291 RESID 48 (R): C 175.671 175.671 178.304 -2.633 RESID 48 (R): CA 54.955 54.955 59.195 -4.240 RESID 48 (R): CB 25.953 25.953 30.065 -4.112 RESID 48 (R): H 8.074 8.074 7.860 0.214 RESID 49 (L): N 120.350 120.350 118.220 2.130 RESID 49 (L): HA 4.148 4.148 4.057 0.091 RESID 49 (L): C 175.772 175.772 178.678 -2.906 RESID 49 (L): CA 53.508 53.508 57.386 -3.878 RESID 49 (L): CB 38.481 38.481 41.983 -3.502 RESID 49 (L): H 7.744 7.744 8.135 -0.391 RESID 50 (R): N 117.990 117.990 116.666 1.324 RESID 50 (R): HA 4.154 4.154 3.927 0.227 RESID 50 (R): C 174.139 174.139 178.165 -4.026 RESID 50 (R): CA 54.058 54.058 58.670 -4.612 RESID 50 (R): CB 26.206 26.206 30.333 -4.127 RESID 50 (R): H 7.686 7.686 8.323 -0.637 RESID 51 (S): N 115.124 115.124 111.832 3.292 RESID 51 (S): HA 4.274 4.274 4.012 0.262 RESID 51 (S): C 172.392 172.392 173.848 -1.456 RESID 51 (S): CA 56.112 56.112 60.523 -4.412 RESID 51 (S): CB 60.075 60.075 62.101 -2.026 RESID 51 (S): H 7.873 7.873 8.118 -0.245 RESID 52 (R): N 122.132 122.132 124.014 -1.882 RESID 52 (R): HA 4.276 4.276 4.046 0.230 RESID 52 (R): C 174.316 174.316 175.846 -1.530 RESID 52 (R): CA 53.422 53.422 57.112 -3.690 RESID 52 (R): CB 26.332 26.332 30.007 -3.675 RESID 52 (R): H 7.923 7.923 7.982 -0.059 RESID 53 (G): N 108.907 108.907 112.441 -3.534 RESID 53 (G): C 171.405 171.405 173.308 -1.903 RESID 53 (G): CA 42.459 42.459 44.390 -1.931 RESID 53 (G): H 8.142 8.142 8.451 -0.309 RESID 54 (S): N 115.609 115.609 116.441 -0.832 RESID 54 (S): HA 4.470 4.470 4.650 -0.180 RESID 54 (S): C 172.367 172.367 174.856 -2.489 RESID 54 (S): CA 55.504 55.504 57.203 -1.699 RESID 54 (S): CB 60.537 60.537 65.347 -4.810 RESID 54 (S): H 8.042 8.042 7.886 0.156 RESID 55 (T): N 117.148 117.148 115.734 1.414 RESID 55 (T): HA 4.244 4.244 4.226 0.018 RESID 55 (T): C 171.785 171.785 175.390 -3.605 RESID 55 (T): CA 59.612 59.612 64.304 -4.692 RESID 55 (T): CB 66.322 66.322 69.255 -2.933 RESID 55 (T): H 8.123 8.123 8.276 -0.153 RESID 56 (K): N 123.462 123.462 118.715 4.747 RESID 56 (K): HA 4.244 4.244 4.382 -0.138 RESID 56 (K): C 173.848 173.848 175.707 -1.859 RESID 56 (K): CA 53.566 53.566 56.823 -3.257 RESID 56 (K): CB 29.117 29.117 34.115 -4.998 RESID 56 (K): H 8.184 8.184 7.985 0.199 RESID 57 (M): N 121.145 121.145 115.121 6.024 RESID 57 (M): HA 4.425 4.425 4.682 -0.257 RESID 57 (M): C 172.835 172.835 174.374 -1.539 RESID 57 (M): CA 52.930 52.930 55.535 -2.605 RESID 57 (M): CB 29.876 29.876 34.617 -4.741 RESID 57 (M): H 8.153 8.153 7.640 0.513 RESID 58 (S): N 116.811 116.811 116.315 0.496 RESID 58 (S): HA 4.470 4.470 4.627 -0.157 RESID 58 (S): C 171.620 171.620 173.011 -1.391 RESID 58 (S): CA 55.041 55.041 58.438 -3.397 RESID 58 (S): CB 60.653 60.653 63.696 -3.043 RESID 58 (S): H 7.895 7.895 8.436 -0.541 RESID 59 (I): N 122.346 122.346 120.486 1.860 RESID 59 (I): HA 3.990 3.990 4.349 -0.359 RESID 59 (I): C 173.127 173.127 175.118 -1.991 RESID 59 (I): CA 58.542 58.542 60.746 -2.204 RESID 59 (I): CB 34.938 34.938 39.042 -4.104 RESID 59 (I): H 8.110 8.110 7.977 0.133 RESID 60 (H): N 121.006 121.006 121.810 -0.804 RESID 60 (H): HA 4.014 4.014 4.289 -0.275 RESID 60 (H): C 172.443 172.443 173.745 -1.302 RESID 60 (H): CA 53.364 53.364 57.038 -3.675 RESID 60 (H): CB 25.510 25.510 28.259 -2.749 RESID 60 (H): H 8.235 8.235 8.456 -0.221 RESID 61 (L): N 120.472 120.472 121.501 -1.029 RESID 61 (L): HA 4.189 4.189 4.521 -0.332 RESID 61 (L): CA 53.190 53.190 55.652 -2.462 RESID 61 (L): CB 38.864 38.864 44.129 -5.264 RESID 61 (L): H 8.045 8.045 8.007 0.038 RESID 62 (I): N 117.281 117.281 120.406 -3.125 RESID 62 (I): HA 3.897 3.897 3.857 0.040 RESID 62 (I): CA 59.149 59.149 62.622 -3.473 RESID 62 (I): CB 34.432 34.432 36.059 -1.627 RESID 62 (I): H 7.555 7.555 8.334 -0.779 RESID 63 (H): N 119.488 119.488 123.777 -4.289 RESID 63 (H): HA 4.637 4.637 4.796 -0.159 RESID 63 (H): CA 52.438 52.438 56.191 -3.753 RESID 63 (H): CB 25.130 25.130 30.195 -5.065 RESID 63 (H): H 8.179 8.179 8.494 -0.315 RESID 64 (T): N 112.132 112.132 111.004 1.128 RESID 64 (T): HA 4.296 4.296 4.560 -0.264 RESID 64 (T): C 175.063 175.063 174.833 0.230 RESID 64 (T): CA 58.802 58.802 60.151 -1.349 RESID 64 (T): CB 67.588 67.588 71.561 -3.973 RESID 64 (T): H 7.576 7.576 7.744 -0.168 RESID 65 (R): N 123.493 123.493 119.453 4.040 RESID 65 (R): HA 4.296 4.296 4.482 -0.186 RESID 65 (R): C 175.633 175.633 178.180 -2.547 RESID 65 (R): CA 55.331 55.331 57.975 -2.644 RESID 65 (R): CB 26.143 26.143 30.948 -4.806 RESID 65 (R): H 8.713 8.713 8.419 0.294 RESID 66 (V): N 117.974 117.974 117.536 0.438 RESID 66 (V): HA 3.997 3.997 3.719 0.278 RESID 66 (V): C 174.215 174.215 177.174 -2.959 RESID 66 (V): CA 61.694 61.694 65.485 -3.791 RESID 66 (V): CB 28.041 28.041 31.103 -3.062 RESID 66 (V): H 7.987 7.987 8.169 -0.182 RESID 67 (A): N 123.016 123.016 122.466 0.550 RESID 67 (A): HA 4.000 4.000 4.071 -0.071 RESID 67 (A): C 175.367 175.367 179.186 -3.819 RESID 67 (A): CA 52.120 52.120 55.158 -3.038 RESID 67 (A): CB 14.753 14.753 17.899 -3.146 RESID 67 (A): H 7.645 7.645 8.132 -0.487 RESID 68 (A): N 120.682 120.682 121.113 -0.431 RESID 68 (A): HA 4.179 4.179 3.863 0.316 RESID 68 (A): C 178.354 178.354 179.911 -1.557 RESID 68 (A): CA 52.149 52.149 55.167 -3.018 RESID 68 (A): CB 14.753 14.753 17.920 -3.167 RESID 68 (A): H 7.931 7.931 8.189 -0.258 RESID 69 (Q): N 119.129 119.129 119.252 -0.123 RESID 69 (Q): HA 4.276 4.276 3.911 0.365 RESID 69 (Q): C 175.430 175.430 178.421 -2.991 RESID 69 (Q): CA 55.273 55.273 58.910 -3.637 RESID 69 (Q): CB 25.130 25.130 28.391 -3.261 RESID 69 (Q): H 8.213 8.213 8.544 -0.331 RESID 70 (A): N 122.065 122.065 121.947 0.118 RESID 70 (A): HA 4.000 4.000 3.742 0.258 RESID 70 (A): C 176.734 176.734 179.365 -2.631 RESID 70 (A): CA 52.149 52.149 54.873 -2.724 RESID 70 (A): CB 14.753 14.753 17.829 -3.076 RESID 70 (A): H 8.397 8.397 8.268 0.129 RESID 71 (C): N 115.893 115.893 116.329 -0.436 RESID 71 (C): HA 4.053 4.053 4.013 0.040 RESID 71 (C): C 173.696 173.696 176.907 -3.211 RESID 71 (C): CA 60.451 60.451 63.614 -3.163 RESID 71 (C): CB 23.485 23.485 27.554 -4.069 RESID 71 (C): H 8.169 8.169 8.228 -0.059 RESID 72 (A): N 122.868 122.868 123.472 -0.604 RESID 72 (A): HA 4.260 4.260 3.963 0.297 RESID 72 (A): C 177.886 177.886 179.161 -1.275 RESID 72 (A): CA 52.033 52.033 55.485 -3.452 RESID 72 (A): CB 14.753 14.753 17.904 -3.151 RESID 72 (A): H 7.742 7.742 8.344 -0.602 RESID 73 (V): N 118.066 118.066 118.337 -0.271 RESID 73 (V): HA 3.776 3.776 3.486 0.290 RESID 73 (V): C 175.696 175.696 178.099 -2.403 RESID 73 (V): CA 62.649 62.649 66.235 -3.586 RESID 73 (V): CB 28.104 28.104 31.328 -3.224 RESID 73 (V): H 8.050 8.050 8.119 -0.069 RESID 74 (G): N 109.146 109.146 106.603 2.543 RESID 74 (G): C 171.962 171.962 175.550 -3.588 RESID 74 (G): CA 44.570 44.570 47.231 -2.661 RESID 74 (G): H 8.648 8.648 7.906 0.742 RESID 75 (A): N 123.035 123.035 125.284 -2.249 RESID 75 (A): HA 4.089 4.089 4.084 0.005 RESID 75 (A): C 178.253 178.253 179.389 -1.136 RESID 75 (A): CA 52.438 52.438 54.819 -2.381 RESID 75 (A): CB 14.690 14.690 18.419 -3.728 RESID 75 (A): H 8.213 8.213 8.002 0.211 RESID 76 (I): N 120.121 120.121 119.735 0.386 RESID 76 (I): HA 3.829 3.829 3.588 0.241 RESID 76 (I): C 176.506 176.506 178.398 -1.892 RESID 76 (I): CA 61.318 61.318 64.320 -3.002 RESID 76 (I): CB 34.368 34.368 36.437 -2.069 RESID 76 (I): H 7.523 7.523 8.074 -0.551 RESID 77 (M): N 120.468 120.468 118.605 1.863 RESID 77 (M): HA 4.116 4.116 3.975 0.141 RESID 77 (M): C 175.038 175.038 178.243 -3.205 RESID 77 (M): CA 56.314 56.314 58.925 -2.611 RESID 77 (M): CB 34.242 34.242 32.220 2.022 RESID 77 (M): H 8.239 8.239 8.099 0.140 RESID 78 (L): N 119.389 119.389 119.348 0.041 RESID 78 (L): HA 3.964 3.964 3.789 0.175 RESID 78 (L): C 176.202 176.202 178.754 -2.552 RESID 78 (L): CA 54.868 54.868 58.660 -3.792 RESID 78 (L): CB 37.785 37.785 41.490 -3.705 RESID 78 (L): H 8.571 8.571 7.881 0.690 RESID 79 (G): N 105.857 105.857 105.812 0.045 RESID 79 (G): C 173.861 173.861 175.820 -1.959 RESID 79 (G): CA 44.252 44.252 47.547 -3.295 RESID 79 (G): H 8.006 8.006 8.590 -0.584 RESID 80 (A): N 125.631 125.631 124.779 0.852 RESID 80 (A): HA 4.295 4.295 4.078 0.217 RESID 80 (A): C 177.544 177.544 179.729 -2.185 RESID 80 (A): CA 52.004 52.004 54.903 -2.899 RESID 80 (A): CB 14.690 14.690 18.351 -3.661 RESID 80 (A): H 7.971 7.971 7.904 0.067 RESID 81 (V): N 118.858 118.858 120.196 -1.338 RESID 81 (V): HA 3.740 3.740 3.529 0.211 RESID 81 (V): C 174.974 174.974 178.078 -3.104 RESID 81 (V): CA 63.314 63.314 67.597 -4.283 RESID 81 (V): CB 27.788 27.788 31.606 -3.818 RESID 81 (V): H 8.206 8.206 8.299 -0.093 RESID 82 (Y): N 121.151 121.151 119.385 1.766 RESID 82 (Y): HA 4.277 4.277 4.027 0.250 RESID 82 (Y): C 176.038 176.038 178.265 -2.227 RESID 82 (Y): CA 58.802 58.802 61.525 -2.723 RESID 82 (Y): CB 34.432 34.432 37.892 -3.461 RESID 82 (Y): H 8.614 8.614 8.516 0.098 RESID 83 (T): N 118.253 118.253 115.650 2.603 RESID 83 (T): HA 4.340 4.340 3.808 0.532 RESID 83 (T): CA 63.980 63.980 67.004 -3.024 RESID 83 (T): CB 65.437 65.437 68.675 -3.238 RESID 83 (T): H 8.361 8.361 8.367 -0.006 RESID 84 (M): N 121.616 121.616 120.861 0.755 RESID 84 (M): C 175.949 175.949 177.860 -1.911 RESID 84 (M): CA 56.603 56.603 59.449 -2.846 RESID 84 (M): CB 29.180 29.180 32.499 -3.319 RESID 84 (M): H 8.053 8.053 8.019 0.034 RESID 85 (Y): N 120.690 120.690 119.264 1.426 RESID 85 (Y): HA 4.170 4.170 4.000 0.170 RESID 85 (Y): C 173.709 173.709 177.549 -3.840 RESID 85 (Y): CA 58.484 58.484 61.169 -2.686 RESID 85 (Y): CB 34.938 34.938 38.163 -3.225 RESID 85 (Y): H 8.543 8.543 8.349 0.194 RESID 86 (S): N 115.536 115.536 112.466 3.070 RESID 86 (S): HA 3.802 3.802 4.228 -0.426 RESID 86 (S): C 174.709 174.709 176.703 -1.994 RESID 86 (S): CA 58.542 58.542 60.958 -2.416 RESID 86 (S): CB 59.243 59.243 63.497 -4.254 RESID 86 (S): H 8.422 8.422 8.109 0.313 RESID 87 (D): N 121.132 121.132 122.587 -1.455 RESID 87 (D): HA 4.349 4.349 4.309 0.040 RESID 87 (D): C 175.177 175.177 177.384 -2.207 RESID 87 (D): CA 53.769 53.769 57.049 -3.280 RESID 87 (D): CB 36.330 36.330 40.596 -4.266 RESID 87 (D): H 8.295 8.295 8.197 0.098 RESID 88 (Y): N 122.430 122.430 118.617 3.813 RESID 88 (Y): HA 4.116 4.116 4.082 0.034 RESID 88 (Y): C 174.772 174.772 176.104 -1.332 RESID 88 (Y): CA 58.542 58.542 60.083 -1.541 RESID 88 (Y): CB 35.128 35.128 38.447 -3.319 RESID 88 (Y): H 7.919 7.919 7.861 0.058 RESID 89 (V): N 118.321 118.321 118.684 -0.363 RESID 89 (V): HA 3.426 3.426 3.568 -0.142 RESID 89 (V): C 176.101 176.101 176.760 -0.659 RESID 89 (V): CA 62.794 62.794 63.552 -0.758 RESID 89 (V): CB 27.851 27.851 31.952 -4.101 RESID 89 (V): H 8.121 8.121 7.700 0.421 RESID 90 (K): N 120.272 120.272 128.037 -7.765 RESID 90 (K): HA 4.009 4.009 4.012 -0.003 RESID 90 (K): C 176.126 176.126 176.815 -0.689 RESID 90 (K): CA 55.851 55.851 58.542 -2.691 RESID 90 (K): CB 28.610 28.610 32.636 -4.026 RESID 90 (K): H 7.708 7.708 8.410 -0.702 RESID 91 (R): N 119.904 119.904 116.276 3.628 RESID 91 (R): HA 4.028 4.028 4.330 -0.302 RESID 91 (R): C 175.544 175.544 174.822 0.722 RESID 91 (R): CA 55.186 55.186 55.770 -0.584 RESID 91 (R): CB 26.269 26.269 29.134 -2.865 RESID 91 (R): H 7.685 7.685 7.955 -0.270 RESID 92 (M): N 118.654 118.654 118.377 0.277 RESID 92 (M): HA 4.248 4.248 4.234 0.014 RESID 92 (M): C 174.810 174.810 175.116 -0.306 RESID 92 (M): CA 53.508 53.508 55.989 -2.481 RESID 92 (M): CB 26.016 26.016 33.174 -7.158 RESID 92 (M): H 7.790 7.790 7.799 -0.009 RESID 93 (A): N 122.890 122.890 126.838 -3.948 RESID 93 (A): HA 4.211 4.211 4.436 -0.225 RESID 93 (A): C 175.633 175.633 176.524 -0.891 RESID 93 (A): CA 49.922 49.922 52.366 -2.444 RESID 93 (A): CB 15.259 15.259 19.849 -4.590 RESID 93 (A): H 7.648 7.648 8.347 -0.699 RESID 94 (Q): N 119.315 119.315 119.258 0.057 RESID 94 (Q): HA 4.199 4.199 4.541 -0.342 RESID 94 (Q): C 173.676 173.676 174.238 -0.562 RESID 94 (Q): CA 53.364 53.364 55.674 -2.310 RESID 94 (Q): CB 25.890 25.890 30.337 -4.447 RESID 94 (Q): H 7.887 7.887 8.325 -0.438 RESID 95 (D): N 121.546 121.546 120.942 0.604 RESID 95 (D): HA 4.560 4.560 4.687 -0.127 RESID 95 (D): CA 51.484 51.484 53.934 -2.450 RESID 95 (D): CB 37.722 37.722 41.457 -3.735 RESID 95 (D): H 8.199 8.199 8.354 -0.155 RESID 96 (A): N 125.033 125.033 122.436 2.597 RESID 96 (A): HA 4.255 4.255 4.136 0.119 RESID 96 (A): C 175.645 175.645 178.180 -2.535 RESID 96 (A): CA 49.777 49.777 52.011 -2.233 RESID 96 (A): CB 15.576 15.576 18.819 -3.243 RESID 96 (A): H 8.062 8.062 7.692 0.370 RESID 97 (G): N 108.048 108.048 107.259 0.789 RESID 97 (G): C 171.418 171.418 174.571 -3.153 RESID 97 (G): CA 42.140 42.140 45.748 -3.608 RESID 97 (G): H 8.196 8.196 8.401 -0.205 RESID 98 (E): N 121.445 121.445 120.594 0.851 RESID 98 (E): HA 4.265 4.265 4.497 -0.232 RESID 98 (E): C 172.987 172.987 175.728 -2.741 RESID 98 (E): CA 53.277 53.277 56.098 -2.821 RESID 98 (E): CB 26.396 26.396 30.069 -3.673 RESID 98 (E): H 8.086 8.086 8.423 -0.337 N HA C CA CB H RESID 3 (A): -1.046 ----- -2.085 -3.127 -3.928 -0.371 RESID 4 (N): 0.575 -0.546 -1.450 -2.368 -5.668 -0.549 RESID 5 (R): -0.495 -0.239 -1.133 -3.447 -4.070 -0.762 RESID 6 (R): -0.007 -0.793 -1.741 -3.271 -5.268 -0.242 RESID 7 (W): -1.773 -0.120 -2.074 -3.230 -2.940 -1.226 RESID 8 (W): -5.794 -0.585 -3.428 -1.949 -3.583 -1.472 RESID 9 (V): 0.486 -0.148 -3.265 -2.053 -3.581 -0.727 RESID 11 (P): ----- ----- ----- -2.328 -2.810 ----- RESID 12 (D): 0.715 0.211 -0.770 -3.678 -3.434 -0.214 RESID 13 (D): -0.519 -0.140 -0.916 -3.942 -5.622 -0.595 RESID 14 (E): 1.694 -0.188 -1.390 -2.111 -5.062 -0.121 RESID 15 (D): 0.028 0.090 -1.556 -3.168 -3.806 -0.092 RESID 16 (C): -0.723 -0.092 ----- -4.439 -3.643 -0.844 RESID 17 (V): 11.537 -0.451 -0.755 -0.115 -3.906 0.812 RESID 18 (S): 1.323 -0.310 ----- -0.888 -4.179 0.543 RESID 19 (E): 0.241 -0.021 -2.668 -4.174 -4.077 -1.106 RESID 20 (K): -0.683 -0.148 -5.322 -3.286 -3.085 0.101 RESID 21 (L): -1.768 -0.029 ----- -3.114 -2.490 -0.175 RESID 22 (L): -0.837 0.101 ----- -3.918 -3.370 -0.072 RESID 23 (R): 3.232 -0.050 -2.928 -2.244 -3.645 -0.227 RESID 24 (K): -0.734 0.016 -1.825 -3.516 -3.908 -0.050 RESID 25 (T): -3.795 -0.142 -2.371 -1.737 -2.892 -0.316 RESID 26 (R): -7.037 -0.059 -2.489 -2.443 -3.715 -0.519 RESID 27 (E): -2.205 -0.210 -1.996 -2.940 -3.002 -0.975 RESID 28 (S): -0.541 -0.163 -1.922 -2.598 -3.570 -0.237 RESID 29 (P): ----- -0.189 ----- -2.195 -3.217 ----- RESID 30 (L): 0.084 -0.336 ----- -3.886 -2.520 0.022 RESID 31 (V): -3.537 0.403 -3.892 -10.651 -0.884 -0.826 RESID 32 (P): ----- 0.237 ----- -5.669 -3.435 ----- RESID 33 (I): 2.859 0.312 -5.275 -4.711 -2.959 -0.001 RESID 34 (G): 4.048 ----- -2.796 -3.785 ----- 0.075 RESID 35 (L): -0.676 0.389 -3.245 -3.490 -3.221 0.177 RESID 36 (G): 0.648 ----- -3.309 -2.755 ----- -0.079 RESID 37 (G): -0.331 ----- -2.448 -2.720 ----- -0.014 RESID 38 (C): -1.527 0.041 -2.244 -2.996 -4.258 -0.082 RESID 39 (L): -0.911 0.237 -3.838 -3.660 -3.847 -0.207 RESID 40 (V): -0.108 -0.105 -3.451 -2.158 -2.808 -0.358 RESID 41 (V): -0.955 0.217 -2.035 -3.481 -2.555 -0.377 RESID 42 (A): 0.770 0.270 -2.666 -3.133 -3.028 -0.288 RESID 43 (A): -1.576 -0.027 -2.951 -2.671 -3.046 0.709 RESID 44 (Y): -0.891 0.313 -3.269 -4.414 -3.658 -0.164 RESID 45 (R): 0.944 -0.129 -2.188 -3.405 -3.899 0.131 RESID 46 (I): -0.534 0.110 -3.280 -4.306 -3.772 -0.335 RESID 47 (Y): 2.947 0.041 -2.438 -3.443 -2.806 -0.372 RESID 48 (R): 0.588 -0.291 -2.633 -4.240 -4.112 0.214 RESID 49 (L): 2.130 0.091 -2.906 -3.878 -3.502 -0.391 RESID 50 (R): 1.324 0.227 -4.026 -4.612 -4.127 -0.637 RESID 51 (S): 3.292 0.262 -1.456 -4.412 -2.026 -0.245 RESID 52 (R): -1.882 0.230 -1.530 -3.690 -3.675 -0.059 RESID 53 (G): -3.534 ----- -1.903 -1.931 ----- -0.309 RESID 54 (S): -0.832 -0.180 -2.489 -1.699 -4.810 0.156 RESID 55 (T): 1.414 0.018 -3.605 -4.692 -2.933 -0.153 RESID 56 (K): 4.747 -0.138 -1.859 -3.257 -4.998 0.199 RESID 57 (M): 6.024 -0.257 -1.539 -2.605 -4.741 0.513 RESID 58 (S): 0.496 -0.157 -1.391 -3.397 -3.043 -0.541 RESID 59 (I): 1.860 -0.359 -1.991 -2.204 -4.104 0.133 RESID 60 (H): -0.804 -0.275 -1.302 -3.675 -2.749 -0.221 RESID 61 (L): -1.029 -0.332 ----- -2.462 -5.264 0.038 RESID 62 (I): -3.125 0.040 ----- -3.473 -1.627 -0.779 RESID 63 (H): -4.289 -0.159 ----- -3.753 -5.065 -0.315 RESID 64 (T): 1.128 -0.264 0.230 -1.349 -3.973 -0.168 RESID 65 (R): 4.040 -0.186 -2.547 -2.644 -4.806 0.294 RESID 66 (V): 0.438 0.278 -2.959 -3.791 -3.062 -0.182 RESID 67 (A): 0.550 -0.071 -3.819 -3.038 -3.146 -0.487 RESID 68 (A): -0.431 0.316 -1.557 -3.018 -3.167 -0.258 RESID 69 (Q): -0.123 0.365 -2.991 -3.637 -3.261 -0.331 RESID 70 (A): 0.118 0.258 -2.631 -2.724 -3.076 0.129 RESID 71 (C): -0.436 0.040 -3.211 -3.163 -4.069 -0.059 RESID 72 (A): -0.604 0.297 -1.275 -3.452 -3.151 -0.602 RESID 73 (V): -0.271 0.290 -2.403 -3.586 -3.224 -0.069 RESID 74 (G): 2.543 ----- -3.588 -2.661 ----- 0.742 RESID 75 (A): -2.249 0.005 -1.136 -2.381 -3.728 0.211 RESID 76 (I): 0.386 0.241 -1.892 -3.002 -2.069 -0.551 RESID 77 (M): 1.863 0.141 -3.205 -2.611 2.022 0.140 RESID 78 (L): 0.041 0.175 -2.552 -3.792 -3.705 0.690 RESID 79 (G): 0.045 ----- -1.959 -3.295 ----- -0.584 RESID 80 (A): 0.852 0.217 -2.185 -2.899 -3.661 0.067 RESID 81 (V): -1.338 0.211 -3.104 -4.283 -3.818 -0.093 RESID 82 (Y): 1.766 0.250 -2.227 -2.723 -3.461 0.098 RESID 83 (T): 2.603 0.532 ----- -3.024 -3.238 -0.006 RESID 84 (M): 0.755 ----- -1.911 -2.846 -3.319 0.034 RESID 85 (Y): 1.426 0.170 -3.840 -2.686 -3.225 0.194 RESID 86 (S): 3.070 -0.426 -1.994 -2.416 -4.254 0.313 RESID 87 (D): -1.455 0.040 -2.207 -3.280 -4.266 0.098 RESID 88 (Y): 3.813 0.034 -1.332 -1.541 -3.319 0.058 RESID 89 (V): -0.363 -0.142 -0.659 -0.758 -4.101 0.421 RESID 90 (K): -7.765 -0.003 -0.689 -2.691 -4.026 -0.702 RESID 91 (R): 3.628 -0.302 0.722 -0.584 -2.865 -0.270 RESID 92 (M): 0.277 0.014 -0.306 -2.481 -7.158 -0.009 RESID 93 (A): -3.948 -0.225 -0.891 -2.444 -4.590 -0.699 RESID 94 (Q): 0.057 -0.342 -0.562 -2.310 -4.447 -0.438 RESID 95 (D): 0.604 -0.127 ----- -2.450 -3.735 -0.155 RESID 96 (A): 2.597 0.119 -2.535 -2.233 -3.243 0.370 RESID 97 (G): 0.789 ----- -3.153 -3.608 ----- -0.205 RESID 98 (E): 0.851 -0.232 -2.741 -2.821 -3.673 -0.337 DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 93 Average Difference: -0.158 +/- 2.590 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 100 Average Difference: -0.010 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 2.520 ppm Count: 83 Average Difference: 2.275 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 3.320 ppm Count: 96 Average Difference: 3.092 +/- 1.216 ppm DATA CS_STAT_INFO CB RMS: 3.738 ppm Count: 89 Average Difference: 3.580 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 93 Average Difference: 0.181 +/- 0.419 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 120.988 -4.754 RESID 2 (S): HA 4.828 4.828 4.889 -0.061 RESID 2 (S): C 171.696 171.696 172.930 -1.234 RESID 2 (S): CA 55.273 55.273 58.825 -3.552 RESID 2 (S): CB 60.624 60.624 63.750 -3.126 RESID 2 (S): H 7.958 7.958 8.651 -0.693 RESID 3 (A): N 125.895 125.895 126.516 -0.621 RESID 3 (A): C 174.633 174.633 175.160 -0.527 RESID 3 (A): CA 49.719 49.719 51.323 -1.604 RESID 3 (A): CB 15.512 15.512 20.524 -5.012 RESID 3 (A): H 8.273 8.273 8.196 0.077 RESID 4 (N): N 118.166 118.166 117.631 0.535 RESID 4 (N): HA 4.600 4.600 4.837 -0.237 RESID 4 (N): C 172.089 172.089 174.236 -2.147 RESID 4 (N): CA 50.269 50.269 52.983 -2.714 RESID 4 (N): CB 35.571 35.571 39.032 -3.461 RESID 4 (N): H 8.307 8.307 8.522 -0.215 RESID 5 (R): N 121.553 121.553 123.902 -2.349 RESID 5 (R): HA 4.169 4.169 4.531 -0.362 RESID 5 (R): C 173.013 173.013 175.236 -2.223 RESID 5 (R): CA 52.814 52.814 55.289 -2.475 RESID 5 (R): CB 27.218 27.218 32.467 -5.249 RESID 5 (R): H 8.058 8.058 8.162 -0.104 RESID 6 (R): N 122.689 122.689 118.300 4.389 RESID 6 (R): HA 3.941 3.941 3.188 0.753 RESID 6 (R): C 173.392 173.392 174.472 -1.080 RESID 6 (R): CA 52.265 52.265 56.339 -4.074 RESID 6 (R): CB 26.206 26.206 28.259 -2.053 RESID 6 (R): H 8.122 8.122 8.090 0.032 RESID 7 (W): N 120.901 120.901 120.788 0.113 RESID 7 (W): HA 4.418 4.418 4.359 0.059 RESID 7 (W): C 172.557 172.557 174.553 -1.996 RESID 7 (W): CA 54.521 54.521 55.810 -1.289 RESID 7 (W): CB 26.079 26.079 28.864 -2.785 RESID 7 (W): H 7.585 7.585 7.102 0.483 RESID 8 (W): N 118.192 118.192 126.845 -8.653 RESID 8 (W): HA 4.451 4.451 4.398 0.053 RESID 8 (W): C 171.456 171.456 174.026 -2.570 RESID 8 (W): CA 53.942 53.942 56.336 -2.394 RESID 8 (W): CB 25.510 25.510 29.220 -3.710 RESID 8 (W): H 6.811 6.811 7.724 -0.913 RESID 9 (V): N 122.005 122.005 122.981 -0.976 RESID 9 (V): HA 4.152 4.152 4.449 -0.297 RESID 9 (V): C 170.671 170.671 173.685 -3.014 RESID 9 (V): CA 56.083 56.083 59.683 -3.600 RESID 9 (V): CB 29.180 29.180 33.363 -4.183 RESID 9 (V): H 6.949 6.949 8.166 -1.217 RESID 11 (P): CA 60.332 60.332 63.348 -3.016 RESID 11 (P): CB 29.383 29.383 32.093 -2.710 RESID 12 (D): N 119.443 119.443 118.957 0.486 RESID 12 (D): HA 4.524 4.524 4.464 0.060 RESID 12 (D): C 174.215 174.215 175.101 -0.886 RESID 12 (D): CA 51.426 51.426 54.998 -3.572 RESID 12 (D): CB 37.279 37.279 41.242 -3.963 RESID 12 (D): H 8.241 8.241 8.240 0.001 RESID 13 (D): N 119.369 119.369 119.355 0.014 RESID 13 (D): HA 4.580 4.580 4.649 -0.069 RESID 13 (D): C 175.379 175.379 174.627 0.752 RESID 13 (D): CA 51.107 51.107 53.604 -2.497 RESID 13 (D): CB 37.342 37.342 42.258 -4.917 RESID 13 (D): H 7.980 7.980 8.269 -0.289 RESID 14 (E): N 121.036 121.036 120.584 0.452 RESID 14 (E): HA 4.160 4.160 4.205 -0.045 RESID 14 (E): C 173.633 173.633 175.958 -2.325 RESID 14 (E): CA 54.116 54.116 57.725 -3.609 RESID 14 (E): CB 26.206 26.206 30.099 -3.893 RESID 14 (E): H 8.197 8.197 8.356 -0.159 RESID 15 (D): N 120.130 120.130 123.086 -2.956 RESID 15 (D): HA 4.642 4.642 4.856 -0.214 RESID 15 (D): C 173.595 173.595 175.751 -2.156 RESID 15 (D): CA 51.455 51.455 53.716 -2.261 RESID 15 (D): CB 37.469 37.469 42.932 -5.463 RESID 15 (D): H 8.308 8.308 8.300 0.008 RESID 16 (C): N 118.700 118.700 118.538 0.162 RESID 16 (C): HA 4.451 4.451 4.631 -0.180 RESID 16 (C): CA 55.736 55.736 58.690 -2.954 RESID 16 (C): CB 24.687 24.687 29.359 -4.672 RESID 16 (C): H 7.968 7.968 8.607 -0.639 RESID 17 (V): N 123.275 123.275 116.314 6.961 RESID 17 (V): HA 3.728 3.728 4.177 -0.449 RESID 17 (V): C 174.430 174.430 174.435 -0.005 RESID 17 (V): CA 62.504 62.504 62.531 -0.027 RESID 17 (V): CB 28.231 28.231 33.073 -4.842 RESID 17 (V): H 8.550 8.550 7.966 0.584 RESID 18 (S): N 116.499 116.499 114.297 2.202 RESID 18 (S): HA 3.822 3.822 4.183 -0.361 RESID 18 (S): CA 58.484 58.484 58.841 -0.357 RESID 18 (S): CB 59.109 59.109 63.268 -4.159 RESID 18 (S): H 8.447 8.447 8.006 0.441 RESID 19 (E): N 121.940 121.940 120.081 1.859 RESID 19 (E): HA 4.010 4.010 4.042 -0.032 RESID 19 (E): C 175.544 175.544 178.138 -2.594 RESID 19 (E): CA 55.620 55.620 59.312 -3.692 RESID 19 (E): CB 25.447 25.447 29.461 -4.014 RESID 19 (E): H 7.686 7.686 8.885 -1.199 RESID 20 (K): N 119.855 119.855 121.782 -1.927 RESID 20 (K): HA 3.920 3.920 4.075 -0.155 RESID 20 (K): C 173.696 173.696 178.622 -4.926 RESID 20 (K): CA 56.054 56.054 58.839 -2.785 RESID 20 (K): CB 28.927 28.927 31.937 -3.010 RESID 20 (K): H 7.898 7.898 7.690 0.208 RESID 21 (L): N 119.542 119.542 120.481 -0.939 RESID 21 (L): HA 4.041 4.041 4.032 0.009 RESID 21 (L): CA 54.347 54.347 57.747 -3.400 RESID 21 (L): CB 38.418 38.418 41.122 -2.704 RESID 21 (L): H 8.056 8.056 7.902 0.154 RESID 22 (L): N 120.384 120.384 119.994 0.390 RESID 22 (L): HA 4.050 4.050 3.948 0.102 RESID 22 (L): CA 54.347 54.347 58.154 -3.807 RESID 22 (L): CB 37.912 37.912 41.636 -3.724 RESID 22 (L): H 8.097 8.097 8.395 -0.298 RESID 23 (R): N 119.486 119.486 117.551 1.935 RESID 23 (R): HA 3.995 3.995 3.820 0.175 RESID 23 (R): C 175.443 175.443 178.760 -3.317 RESID 23 (R): CA 55.822 55.822 59.081 -3.259 RESID 23 (R): CB 26.332 26.332 30.065 -3.733 RESID 23 (R): H 8.032 8.032 8.124 -0.092 RESID 24 (K): N 119.009 119.009 118.540 0.469 RESID 24 (K): HA 4.140 4.140 4.077 0.063 RESID 24 (K): C 175.633 175.633 177.596 -1.963 RESID 24 (K): CA 54.723 54.723 58.336 -3.612 RESID 24 (K): CB 28.610 28.610 32.692 -4.082 RESID 24 (K): H 7.860 7.860 8.078 -0.218 RESID 25 (T): N 112.776 112.776 115.468 -2.692 RESID 25 (T): HA 4.005 4.005 4.481 -0.476 RESID 25 (T): C 172.646 172.646 172.886 -0.240 RESID 25 (T): CA 61.810 61.810 62.458 -0.648 RESID 25 (T): CB 65.753 65.753 69.891 -4.138 RESID 25 (T): H 7.867 7.867 8.267 -0.400 RESID 26 (R): N 119.996 119.996 124.474 -4.478 RESID 26 (R): HA 4.147 4.147 4.520 -0.373 RESID 26 (R): C 174.278 174.278 174.321 -0.043 RESID 26 (R): CA 54.347 54.347 56.517 -2.170 RESID 26 (R): CB 27.028 27.028 30.936 -3.908 RESID 26 (R): H 7.765 7.765 8.681 -0.916 RESID 27 (E): N 118.067 118.067 121.392 -3.325 RESID 27 (E): HA 4.287 4.287 4.482 -0.195 RESID 27 (E): C 173.582 173.582 174.758 -1.176 RESID 27 (E): CA 53.364 53.364 56.077 -2.713 RESID 27 (E): CB 26.206 26.206 31.611 -5.405 RESID 27 (E): H 7.764 7.764 8.252 -0.488 RESID 28 (S): N 115.900 115.900 116.564 -0.664 RESID 28 (S): HA 4.740 4.740 4.377 0.363 RESID 28 (S): C 170.481 170.481 172.170 -1.689 RESID 28 (S): CA 53.132 53.132 58.039 -4.907 RESID 28 (S): CB 60.624 60.624 63.247 -2.623 RESID 28 (S): H 7.630 7.630 8.450 -0.820 RESID 29 (P): HA 4.536 4.536 4.671 -0.135 RESID 29 (P): CA 60.291 60.291 62.465 -2.174 RESID 29 (P): CB 29.447 29.447 32.511 -3.064 RESID 30 (L): N 120.365 120.365 120.060 0.305 RESID 30 (L): HA 4.209 4.209 4.582 -0.373 RESID 30 (L): CA 52.756 52.756 56.820 -4.064 RESID 30 (L): CB 38.924 38.924 41.853 -2.929 RESID 30 (L): H 8.034 8.034 8.267 -0.233 RESID 31 (V): N 117.988 117.988 121.298 -3.310 RESID 31 (V): HA 4.233 4.233 3.818 0.415 RESID 31 (V): C 171.899 171.899 175.751 -3.852 RESID 31 (V): CA 57.587 57.587 68.224 -10.637 RESID 31 (V): CB 28.710 28.710 29.522 -0.812 RESID 31 (V): H 7.499 7.499 8.321 -0.822 RESID 32 (P): HA 4.537 4.537 4.298 0.239 RESID 32 (P): CA 60.096 60.096 65.737 -5.641 RESID 32 (P): CB 27.750 27.750 31.249 -3.499 RESID 33 (I): N 121.507 121.507 118.944 2.563 RESID 33 (I): HA 3.919 3.919 3.688 0.231 RESID 33 (I): C 173.025 173.025 177.886 -4.861 RESID 33 (I): CA 59.872 59.872 64.616 -4.744 RESID 33 (I): CB 34.495 34.495 37.914 -3.419 RESID 33 (I): H 7.982 7.982 7.988 -0.006 RESID 34 (G): N 111.381 111.381 107.243 4.138 RESID 34 (G): C 172.987 172.987 175.887 -2.900 RESID 34 (G): CA 43.008 43.008 47.006 -3.998 RESID 34 (G): H 8.540 8.540 8.552 -0.012 RESID 35 (L): N 122.626 122.626 123.874 -1.248 RESID 35 (L): HA 4.249 4.249 3.988 0.261 RESID 35 (L): C 175.637 175.637 178.976 -3.339 RESID 35 (L): CA 54.232 54.232 58.524 -4.292 RESID 35 (L): CB 38.608 38.608 41.629 -3.021 RESID 35 (L): H 7.964 7.964 7.810 0.154 RESID 36 (G): N 106.708 106.708 106.157 0.551 RESID 36 (G): C 172.647 172.647 176.228 -3.581 RESID 36 (G): CA 44.426 44.426 47.276 -2.850 RESID 36 (G): H 8.521 8.521 8.584 -0.063 RESID 37 (G): N 108.586 108.586 108.647 -0.061 RESID 37 (G): C 173.291 173.291 176.210 -2.919 RESID 37 (G): CA 44.136 44.136 46.831 -2.695 RESID 37 (G): H 8.270 8.270 8.271 -0.001 RESID 38 (C): N 119.678 119.678 121.110 -1.432 RESID 38 (C): HA 4.244 4.244 4.270 -0.026 RESID 38 (C): C 174.215 174.215 176.700 -2.485 RESID 38 (C): CA 59.236 59.236 64.263 -5.027 RESID 38 (C): CB 23.359 23.359 27.445 -4.087 RESID 38 (C): H 7.836 7.836 7.988 -0.152 RESID 39 (L): N 120.798 120.798 121.435 -0.637 RESID 39 (L): HA 4.113 4.113 4.064 0.049 RESID 39 (L): C 175.506 175.506 178.830 -3.324 RESID 39 (L): CA 54.868 54.868 58.359 -3.491 RESID 39 (L): CB 37.849 37.849 41.927 -4.078 RESID 39 (L): H 7.999 7.999 8.086 -0.087 RESID 40 (V): N 118.510 118.510 120.032 -1.522 RESID 40 (V): HA 3.596 3.596 3.738 -0.142 RESID 40 (V): C 174.544 174.544 177.539 -2.995 RESID 40 (V): CA 63.719 63.719 67.665 -3.946 RESID 40 (V): CB 27.914 27.914 31.757 -3.843 RESID 40 (V): H 7.803 7.803 8.106 -0.303 RESID 41 (V): N 119.131 119.131 119.599 -0.468 RESID 41 (V): HA 3.692 3.692 3.637 0.055 RESID 41 (V): C 175.924 175.924 177.600 -1.676 RESID 41 (V): CA 63.459 63.459 66.274 -2.815 RESID 41 (V): CB 28.041 28.041 31.538 -3.497 RESID 41 (V): H 7.624 7.624 8.006 -0.382 RESID 42 (A): N 122.172 122.172 121.213 0.959 RESID 42 (A): HA 4.105 4.105 4.046 0.059 RESID 42 (A): C 176.582 176.582 178.953 -2.371 RESID 42 (A): CA 52.265 52.265 55.415 -3.150 RESID 42 (A): CB 14.880 14.880 17.979 -3.099 RESID 42 (A): H 8.008 8.008 8.664 -0.656 RESID 43 (A): N 119.990 119.990 122.345 -2.355 RESID 43 (A): HA 3.991 3.991 4.047 -0.056 RESID 43 (A): C 176.455 176.455 179.702 -3.247 RESID 43 (A): CA 52.293 52.293 55.038 -2.745 RESID 43 (A): CB 14.880 14.880 18.116 -3.236 RESID 43 (A): H 8.400 8.400 7.892 0.508 RESID 44 (Y): N 118.221 118.221 118.487 -0.266 RESID 44 (Y): HA 4.219 4.219 4.213 0.006 RESID 44 (Y): C 175.177 175.177 178.243 -3.066 RESID 44 (Y): CA 58.281 58.281 62.567 -4.286 RESID 44 (Y): CB 34.622 34.622 38.188 -3.566 RESID 44 (Y): H 8.345 8.345 8.391 -0.046 RESID 45 (R): N 119.104 119.104 120.358 -1.254 RESID 45 (R): HA 3.833 3.833 3.947 -0.114 RESID 45 (R): C 176.531 176.531 178.723 -2.192 RESID 45 (R): CA 56.430 56.430 60.183 -3.753 RESID 45 (R): CB 26.206 26.206 30.144 -3.938 RESID 45 (R): H 8.275 8.275 8.203 0.072 RESID 46 (I): N 119.719 119.719 119.841 -0.122 RESID 46 (I): HA 3.701 3.701 3.567 0.134 RESID 46 (I): C 174.873 174.873 177.935 -3.062 RESID 46 (I): CA 61.434 61.434 65.718 -4.284 RESID 46 (I): CB 33.862 33.862 37.696 -3.833 RESID 46 (I): H 8.119 8.119 8.544 -0.425 RESID 47 (Y): N 121.419 121.419 118.654 2.765 RESID 47 (Y): HA 3.982 3.982 3.999 -0.017 RESID 47 (Y): C 175.544 175.544 178.043 -2.499 RESID 47 (Y): CA 58.599 58.599 61.796 -3.197 RESID 47 (Y): CB 34.875 34.875 38.023 -3.148 RESID 47 (Y): H 8.383 8.383 8.073 0.310 RESID 48 (R): N 118.278 118.278 118.203 0.075 RESID 48 (R): HA 3.692 3.692 3.976 -0.284 RESID 48 (R): C 175.671 175.671 178.595 -2.924 RESID 48 (R): CA 54.955 54.955 58.961 -4.006 RESID 48 (R): CB 25.953 25.953 30.295 -4.342 RESID 48 (R): H 8.074 8.074 8.169 -0.095 RESID 49 (L): N 120.350 120.350 119.936 0.414 RESID 49 (L): HA 4.148 4.148 4.028 0.120 RESID 49 (L): C 175.772 175.772 178.216 -2.444 RESID 49 (L): CA 53.508 53.508 57.697 -4.189 RESID 49 (L): CB 38.481 38.481 42.282 -3.801 RESID 49 (L): H 7.744 7.744 8.194 -0.450 RESID 50 (R): N 117.990 117.990 119.868 -1.878 RESID 50 (R): HA 4.154 4.154 4.038 0.116 RESID 50 (R): C 174.139 174.139 174.856 -0.717 RESID 50 (R): CA 54.058 54.058 57.863 -3.805 RESID 50 (R): CB 26.206 26.206 28.924 -2.718 RESID 50 (R): H 7.686 7.686 8.085 -0.399 RESID 51 (S): N 115.124 115.124 117.737 -2.613 RESID 51 (S): HA 4.274 4.274 4.480 -0.206 RESID 51 (S): C 172.392 172.392 173.209 -0.817 RESID 51 (S): CA 56.112 56.112 57.608 -1.496 RESID 51 (S): CB 60.075 60.075 64.531 -4.456 RESID 51 (S): H 7.873 7.873 7.900 -0.027 RESID 52 (R): N 122.132 122.132 122.218 -0.086 RESID 52 (R): HA 4.276 4.276 4.594 -0.318 RESID 52 (R): C 174.316 174.316 176.681 -2.365 RESID 52 (R): CA 53.422 53.422 55.513 -2.091 RESID 52 (R): CB 26.332 26.332 29.293 -2.961 RESID 52 (R): H 7.923 7.923 8.561 -0.638 RESID 53 (G): N 108.907 108.907 113.840 -4.933 RESID 53 (G): C 171.405 171.405 174.047 -2.642 RESID 53 (G): CA 42.459 42.459 44.970 -2.511 RESID 53 (G): H 8.142 8.142 8.597 -0.455 RESID 54 (S): N 115.609 115.609 114.013 1.596 RESID 54 (S): HA 4.470 4.470 4.535 -0.065 RESID 54 (S): C 172.367 172.367 173.692 -1.325 RESID 54 (S): CA 55.504 55.504 59.006 -3.502 RESID 54 (S): CB 60.537 60.537 64.131 -3.594 RESID 54 (S): H 8.042 8.042 8.446 -0.404 RESID 55 (T): N 117.148 117.148 112.954 4.194 RESID 55 (T): HA 4.244 4.244 4.310 -0.066 RESID 55 (T): C 171.785 171.785 173.255 -1.470 RESID 55 (T): CA 59.612 59.612 63.519 -3.907 RESID 55 (T): CB 66.322 66.322 69.775 -3.453 RESID 55 (T): H 8.123 8.123 7.727 0.396 RESID 56 (K): N 123.462 123.462 121.418 2.044 RESID 56 (K): HA 4.244 4.244 4.514 -0.270 RESID 56 (K): C 173.848 173.848 176.430 -2.582 RESID 56 (K): CA 53.566 53.566 56.923 -3.357 RESID 56 (K): CB 29.117 29.117 32.267 -3.150 RESID 56 (K): H 8.184 8.184 7.904 0.280 RESID 57 (M): N 121.145 121.145 120.276 0.869 RESID 57 (M): HA 4.425 4.425 4.076 0.349 RESID 57 (M): C 172.835 172.835 176.034 -3.199 RESID 57 (M): CA 52.930 52.930 57.104 -4.174 RESID 57 (M): CB 29.876 29.876 32.485 -2.609 RESID 57 (M): H 8.153 8.153 8.689 -0.536 RESID 58 (S): N 116.811 116.811 115.923 0.888 RESID 58 (S): HA 4.470 4.470 4.231 0.239 RESID 58 (S): C 171.620 171.620 174.201 -2.581 RESID 58 (S): CA 55.041 55.041 59.090 -4.049 RESID 58 (S): CB 60.653 60.653 63.132 -2.479 RESID 58 (S): H 7.895 7.895 8.557 -0.662 RESID 59 (I): N 122.346 122.346 127.834 -5.488 RESID 59 (I): HA 3.990 3.990 4.254 -0.264 RESID 59 (I): C 173.127 173.127 175.863 -2.736 RESID 59 (I): CA 58.542 58.542 59.969 -1.427 RESID 59 (I): CB 34.938 34.938 35.545 -0.607 RESID 59 (I): H 8.110 8.110 8.720 -0.610 RESID 60 (H): N 121.006 121.006 122.892 -1.886 RESID 60 (H): HA 4.014 4.014 4.229 -0.215 RESID 60 (H): C 172.443 172.443 174.154 -1.711 RESID 60 (H): CA 53.364 53.364 56.679 -3.315 RESID 60 (H): CB 25.510 25.510 27.999 -2.489 RESID 60 (H): H 8.235 8.235 8.353 -0.118 RESID 61 (L): N 120.472 120.472 119.077 1.395 RESID 61 (L): HA 4.189 4.189 3.997 0.192 RESID 61 (L): CA 53.190 53.190 56.007 -2.817 RESID 61 (L): CB 38.864 38.864 41.753 -2.889 RESID 61 (L): H 8.045 8.045 8.327 -0.282 RESID 62 (I): N 117.281 117.281 120.302 -3.021 RESID 62 (I): HA 3.897 3.897 4.435 -0.538 RESID 62 (I): CA 59.149 59.149 59.484 -0.335 RESID 62 (I): CB 34.432 34.432 40.684 -6.252 RESID 62 (I): H 7.555 7.555 8.063 -0.508 RESID 63 (H): N 119.488 119.488 119.819 -0.331 RESID 63 (H): HA 4.637 4.637 4.336 0.301 RESID 63 (H): CA 52.438 52.438 56.189 -3.751 RESID 63 (H): CB 25.130 25.130 29.912 -4.782 RESID 63 (H): H 8.179 8.179 8.682 -0.503 RESID 64 (T): N 112.132 112.132 118.280 -6.148 RESID 64 (T): HA 4.296 4.296 4.126 0.170 RESID 64 (T): C 175.063 175.063 174.936 0.127 RESID 64 (T): CA 58.802 58.802 62.444 -3.642 RESID 64 (T): CB 67.588 67.588 69.583 -1.995 RESID 64 (T): H 7.576 7.576 8.288 -0.712 RESID 65 (R): N 123.493 123.493 124.626 -1.133 RESID 65 (R): HA 4.296 4.296 4.125 0.171 RESID 65 (R): C 175.633 175.633 177.392 -1.759 RESID 65 (R): CA 55.331 55.331 58.764 -3.433 RESID 65 (R): CB 26.143 26.143 30.326 -4.183 RESID 65 (R): H 8.713 8.713 8.635 0.078 RESID 66 (V): N 117.974 117.974 119.521 -1.547 RESID 66 (V): HA 3.997 3.997 3.595 0.403 RESID 66 (V): C 174.215 174.215 177.682 -3.467 RESID 66 (V): CA 61.694 61.694 66.474 -4.780 RESID 66 (V): CB 28.041 28.041 31.310 -3.269 RESID 66 (V): H 7.987 7.987 8.123 -0.136 RESID 67 (A): N 123.016 123.016 121.226 1.790 RESID 67 (A): HA 4.000 4.000 3.748 0.252 RESID 67 (A): C 175.367 175.367 179.273 -3.906 RESID 67 (A): CA 52.120 52.120 55.219 -3.099 RESID 67 (A): CB 14.753 14.753 17.918 -3.165 RESID 67 (A): H 7.645 7.645 8.162 -0.517 RESID 68 (A): N 120.682 120.682 120.357 0.325 RESID 68 (A): HA 4.179 4.179 3.811 0.368 RESID 68 (A): C 178.354 178.354 179.757 -1.403 RESID 68 (A): CA 52.149 52.149 55.031 -2.882 RESID 68 (A): CB 14.753 14.753 17.935 -3.182 RESID 68 (A): H 7.931 7.931 7.741 0.190 RESID 69 (Q): N 119.129 119.129 119.360 -0.231 RESID 69 (Q): HA 4.276 4.276 3.883 0.393 RESID 69 (Q): C 175.430 175.430 178.285 -2.855 RESID 69 (Q): CA 55.273 55.273 58.654 -3.381 RESID 69 (Q): CB 25.130 25.130 28.248 -3.119 RESID 69 (Q): H 8.213 8.213 8.316 -0.103 RESID 70 (A): N 122.065 122.065 120.884 1.181 RESID 70 (A): HA 4.000 4.000 3.860 0.140 RESID 70 (A): C 176.734 176.734 179.027 -2.293 RESID 70 (A): CA 52.149 52.149 54.724 -2.575 RESID 70 (A): CB 14.753 14.753 17.662 -2.909 RESID 70 (A): H 8.397 8.397 8.388 0.009 RESID 71 (C): N 115.893 115.893 116.941 -1.048 RESID 71 (C): HA 4.053 4.053 3.997 0.056 RESID 71 (C): C 173.696 173.696 176.737 -3.041 RESID 71 (C): CA 60.451 60.451 63.198 -2.747 RESID 71 (C): CB 23.485 23.485 27.443 -3.958 RESID 71 (C): H 8.169 8.169 7.605 0.564 RESID 72 (A): N 122.868 122.868 123.593 -0.725 RESID 72 (A): HA 4.260 4.260 3.949 0.311 RESID 72 (A): C 177.886 177.886 179.365 -1.479 RESID 72 (A): CA 52.033 52.033 55.645 -3.612 RESID 72 (A): CB 14.753 14.753 17.925 -3.172 RESID 72 (A): H 7.742 7.742 8.284 -0.542 RESID 73 (V): N 118.066 118.066 118.238 -0.172 RESID 73 (V): HA 3.776 3.776 3.580 0.196 RESID 73 (V): C 175.696 175.696 178.489 -2.793 RESID 73 (V): CA 62.649 62.649 65.404 -2.755 RESID 73 (V): CB 28.104 28.104 30.497 -2.393 RESID 73 (V): H 8.050 8.050 8.173 -0.123 RESID 74 (G): N 109.146 109.146 107.298 1.848 RESID 74 (G): C 171.962 171.962 175.839 -3.877 RESID 74 (G): CA 44.570 44.570 47.471 -2.901 RESID 74 (G): H 8.648 8.648 8.010 0.638 RESID 75 (A): N 123.035 123.035 125.097 -2.062 RESID 75 (A): HA 4.089 4.089 3.993 0.096 RESID 75 (A): C 178.253 178.253 179.433 -1.180 RESID 75 (A): CA 52.438 52.438 54.858 -2.420 RESID 75 (A): CB 14.690 14.690 18.355 -3.665 RESID 75 (A): H 8.213 8.213 8.035 0.178 RESID 76 (I): N 120.121 120.121 119.785 0.336 RESID 76 (I): HA 3.829 3.829 3.462 0.367 RESID 76 (I): C 176.506 176.506 178.120 -1.614 RESID 76 (I): CA 61.318 61.318 66.074 -4.756 RESID 76 (I): CB 34.368 34.368 37.919 -3.551 RESID 76 (I): H 7.523 7.523 8.020 -0.497 RESID 77 (M): N 120.468 120.468 118.791 1.677 RESID 77 (M): HA 4.116 4.116 3.912 0.204 RESID 77 (M): C 175.038 175.038 178.347 -3.309 RESID 77 (M): CA 56.314 56.314 59.166 -2.852 RESID 77 (M): CB 34.242 34.242 32.497 1.745 RESID 77 (M): H 8.239 8.239 8.068 0.171 RESID 78 (L): N 119.389 119.389 120.140 -0.751 RESID 78 (L): HA 3.964 3.964 3.804 0.160 RESID 78 (L): C 176.202 176.202 178.482 -2.280 RESID 78 (L): CA 54.868 54.868 58.596 -3.728 RESID 78 (L): CB 37.785 37.785 41.694 -3.909 RESID 78 (L): H 8.571 8.571 8.367 0.204 RESID 79 (G): N 105.857 105.857 106.121 -0.264 RESID 79 (G): C 173.861 173.861 175.783 -1.922 RESID 79 (G): CA 44.252 44.252 47.577 -3.325 RESID 79 (G): H 8.006 8.006 8.609 -0.603 RESID 80 (A): N 125.631 125.631 124.768 0.863 RESID 80 (A): HA 4.295 4.295 3.954 0.341 RESID 80 (A): C 177.544 177.544 179.632 -2.088 RESID 80 (A): CA 52.004 52.004 55.006 -3.002 RESID 80 (A): CB 14.690 14.690 18.585 -3.895 RESID 80 (A): H 7.971 7.971 7.980 -0.009 RESID 81 (V): N 118.858 118.858 119.880 -1.022 RESID 81 (V): HA 3.740 3.740 3.547 0.193 RESID 81 (V): C 174.974 174.974 177.633 -2.659 RESID 81 (V): CA 63.314 63.314 67.710 -4.396 RESID 81 (V): CB 27.788 27.788 31.660 -3.872 RESID 81 (V): H 8.206 8.206 8.239 -0.033 RESID 82 (Y): N 121.151 121.151 119.361 1.790 RESID 82 (Y): HA 4.277 4.277 3.989 0.288 RESID 82 (Y): C 176.038 176.038 178.252 -2.214 RESID 82 (Y): CA 58.802 58.802 62.045 -3.243 RESID 82 (Y): CB 34.432 34.432 38.205 -3.773 RESID 82 (Y): H 8.614 8.614 8.722 -0.108 RESID 83 (T): N 118.253 118.253 115.723 2.530 RESID 83 (T): HA 4.340 4.340 3.998 0.342 RESID 83 (T): CA 63.980 63.980 66.691 -2.711 RESID 83 (T): CB 65.437 65.437 68.601 -3.164 RESID 83 (T): H 8.361 8.361 8.419 -0.058 RESID 84 (M): N 121.616 121.616 121.671 -0.055 RESID 84 (M): C 175.949 175.949 178.019 -2.070 RESID 84 (M): CA 56.603 56.603 58.369 -1.766 RESID 84 (M): CB 29.180 29.180 32.038 -2.858 RESID 84 (M): H 8.053 8.053 8.197 -0.144 RESID 85 (Y): N 120.690 120.690 119.062 1.628 RESID 85 (Y): HA 4.170 4.170 3.853 0.317 RESID 85 (Y): C 173.709 173.709 178.198 -4.489 RESID 85 (Y): CA 58.484 58.484 62.044 -3.560 RESID 85 (Y): CB 34.938 34.938 38.018 -3.080 RESID 85 (Y): H 8.543 8.543 8.471 0.072 RESID 86 (S): N 115.536 115.536 112.987 2.549 RESID 86 (S): HA 3.802 3.802 3.976 -0.174 RESID 86 (S): C 174.709 174.709 177.154 -2.445 RESID 86 (S): CA 58.542 58.542 61.206 -2.663 RESID 86 (S): CB 59.243 59.243 62.806 -3.562 RESID 86 (S): H 8.422 8.422 8.083 0.339 RESID 87 (D): N 121.132 121.132 122.411 -1.279 RESID 87 (D): HA 4.349 4.349 4.288 0.061 RESID 87 (D): C 175.177 175.177 177.866 -2.689 RESID 87 (D): CA 53.769 53.769 57.876 -4.107 RESID 87 (D): CB 36.330 36.330 40.809 -4.479 RESID 87 (D): H 8.295 8.295 7.912 0.383 RESID 88 (Y): N 122.430 122.430 118.033 4.397 RESID 88 (Y): HA 4.116 4.116 4.111 0.005 RESID 88 (Y): C 174.772 174.772 176.135 -1.363 RESID 88 (Y): CA 58.542 58.542 60.728 -2.186 RESID 88 (Y): CB 35.128 35.128 38.602 -3.474 RESID 88 (Y): H 7.919 7.919 8.117 -0.198 RESID 89 (V): N 118.321 118.321 119.004 -0.683 RESID 89 (V): HA 3.426 3.426 3.837 -0.411 RESID 89 (V): C 176.101 176.101 176.321 -0.220 RESID 89 (V): CA 62.794 62.794 63.964 -1.170 RESID 89 (V): CB 27.851 27.851 32.067 -4.216 RESID 89 (V): H 8.121 8.121 7.503 0.618 RESID 90 (K): N 120.272 120.272 129.708 -9.436 RESID 90 (K): HA 4.009 4.009 4.228 -0.219 RESID 90 (K): C 176.126 176.126 175.756 0.370 RESID 90 (K): CA 55.851 55.851 56.386 -0.535 RESID 90 (K): CB 28.610 28.610 31.247 -2.637 RESID 90 (K): H 7.708 7.708 8.679 -0.971 RESID 91 (R): N 119.904 119.904 122.225 -2.321 RESID 91 (R): HA 4.028 4.028 4.468 -0.440 RESID 91 (R): C 175.544 175.544 174.807 0.737 RESID 91 (R): CA 55.186 55.186 56.134 -0.948 RESID 91 (R): CB 26.269 26.269 30.955 -4.686 RESID 91 (R): H 7.685 7.685 8.125 -0.440 RESID 92 (M): N 118.654 118.654 120.767 -2.113 RESID 92 (M): HA 4.248 4.248 4.564 -0.316 RESID 92 (M): C 174.810 174.810 174.345 0.465 RESID 92 (M): CA 53.508 53.508 55.872 -2.364 RESID 92 (M): CB 26.016 26.016 34.375 -8.359 RESID 92 (M): H 7.790 7.790 7.955 -0.165 RESID 93 (A): N 122.890 122.890 125.646 -2.756 RESID 93 (A): HA 4.211 4.211 4.521 -0.310 RESID 93 (A): C 175.633 175.633 175.377 0.256 RESID 93 (A): CA 49.922 49.922 52.631 -2.709 RESID 93 (A): CB 15.259 15.259 19.605 -4.346 RESID 93 (A): H 7.648 7.648 8.547 -0.899 RESID 94 (Q): N 119.315 119.315 118.866 0.449 RESID 94 (Q): HA 4.199 4.199 4.337 -0.138 RESID 94 (Q): C 173.676 173.676 174.531 -0.855 RESID 94 (Q): CA 53.364 53.364 55.757 -2.393 RESID 94 (Q): CB 25.890 25.890 30.261 -4.371 RESID 94 (Q): H 7.887 7.887 7.946 -0.059 RESID 95 (D): N 121.546 121.546 119.493 2.053 RESID 95 (D): HA 4.560 4.560 4.354 0.206 RESID 95 (D): CA 51.484 51.484 54.539 -3.055 RESID 95 (D): CB 37.722 37.722 40.641 -2.919 RESID 95 (D): H 8.199 8.199 8.389 -0.190 RESID 96 (A): N 125.033 125.033 120.687 4.346 RESID 96 (A): HA 4.255 4.255 3.947 0.308 RESID 96 (A): C 175.645 175.645 176.926 -1.281 RESID 96 (A): CA 49.777 49.777 53.747 -3.970 RESID 96 (A): CB 15.576 15.576 18.461 -2.885 RESID 96 (A): H 8.062 8.062 8.522 -0.460 RESID 97 (G): N 108.048 108.048 108.268 -0.220 RESID 97 (G): C 171.418 171.418 171.879 -0.461 RESID 97 (G): CA 42.140 42.140 45.282 -3.142 RESID 97 (G): H 8.196 8.196 8.090 0.106 RESID 98 (E): N 121.445 121.445 122.299 -0.854 RESID 98 (E): HA 4.265 4.265 4.453 -0.188 RESID 98 (E): C 172.987 172.987 175.612 -2.625 RESID 98 (E): CA 53.277 53.277 55.709 -2.433 RESID 98 (E): CB 26.396 26.396 31.604 -5.208 RESID 98 (E): H 8.086 8.086 8.282 -0.196 N HA C CA CB H RESID 3 (A): -0.621 ----- -0.527 -1.604 -5.012 0.077 RESID 4 (N): 0.535 -0.237 -2.147 -2.714 -3.461 -0.215 RESID 5 (R): -2.349 -0.362 -2.223 -2.475 -5.249 -0.104 RESID 6 (R): 4.389 0.753 -1.080 -4.074 -2.053 0.032 RESID 7 (W): 0.113 0.059 -1.996 -1.289 -2.785 0.483 RESID 8 (W): -8.653 0.053 -2.570 -2.394 -3.710 -0.913 RESID 9 (V): -0.976 -0.297 -3.014 -3.600 -4.183 -1.217 RESID 11 (P): ----- ----- ----- -3.016 -2.710 ----- RESID 12 (D): 0.486 0.060 -0.886 -3.572 -3.963 0.001 RESID 13 (D): 0.014 -0.069 0.752 -2.497 -4.917 -0.289 RESID 14 (E): 0.452 -0.045 -2.325 -3.609 -3.893 -0.159 RESID 15 (D): -2.956 -0.214 -2.156 -2.261 -5.463 0.008 RESID 16 (C): 0.162 -0.180 ----- -2.954 -4.672 -0.639 RESID 17 (V): 6.961 -0.449 -0.005 -0.027 -4.842 0.584 RESID 18 (S): 2.202 -0.361 ----- -0.357 -4.159 0.441 RESID 19 (E): 1.859 -0.032 -2.594 -3.692 -4.014 -1.199 RESID 20 (K): -1.927 -0.155 -4.926 -2.785 -3.010 0.208 RESID 21 (L): -0.939 0.009 ----- -3.400 -2.704 0.154 RESID 22 (L): 0.390 0.102 ----- -3.807 -3.724 -0.298 RESID 23 (R): 1.935 0.175 -3.317 -3.259 -3.733 -0.092 RESID 24 (K): 0.469 0.063 -1.963 -3.612 -4.082 -0.218 RESID 25 (T): -2.692 -0.476 -0.240 -0.648 -4.138 -0.400 RESID 26 (R): -4.478 -0.373 -0.043 -2.170 -3.908 -0.916 RESID 27 (E): -3.325 -0.195 -1.176 -2.713 -5.405 -0.488 RESID 28 (S): -0.664 0.363 -1.689 -4.907 -2.623 -0.820 RESID 29 (P): ----- -0.135 ----- -2.174 -3.064 ----- RESID 30 (L): 0.305 -0.373 ----- -4.064 -2.929 -0.233 RESID 31 (V): -3.310 0.415 -3.852 -10.637 -0.812 -0.822 RESID 32 (P): ----- 0.239 ----- -5.641 -3.499 ----- RESID 33 (I): 2.563 0.231 -4.861 -4.744 -3.419 -0.006 RESID 34 (G): 4.138 ----- -2.900 -3.998 ----- -0.012 RESID 35 (L): -1.248 0.261 -3.339 -4.292 -3.021 0.154 RESID 36 (G): 0.551 ----- -3.581 -2.850 ----- -0.063 RESID 37 (G): -0.061 ----- -2.919 -2.695 ----- -0.001 RESID 38 (C): -1.432 -0.026 -2.485 -5.027 -4.087 -0.152 RESID 39 (L): -0.637 0.049 -3.324 -3.491 -4.078 -0.087 RESID 40 (V): -1.522 -0.142 -2.995 -3.946 -3.843 -0.303 RESID 41 (V): -0.468 0.055 -1.676 -2.815 -3.497 -0.382 RESID 42 (A): 0.959 0.059 -2.371 -3.150 -3.099 -0.656 RESID 43 (A): -2.355 -0.056 -3.247 -2.745 -3.236 0.508 RESID 44 (Y): -0.266 0.006 -3.066 -4.286 -3.566 -0.046 RESID 45 (R): -1.254 -0.114 -2.192 -3.753 -3.938 0.072 RESID 46 (I): -0.122 0.134 -3.062 -4.284 -3.833 -0.425 RESID 47 (Y): 2.765 -0.017 -2.499 -3.197 -3.148 0.310 RESID 48 (R): 0.075 -0.284 -2.924 -4.006 -4.342 -0.095 RESID 49 (L): 0.414 0.120 -2.444 -4.189 -3.801 -0.450 RESID 50 (R): -1.878 0.116 -0.717 -3.805 -2.718 -0.399 RESID 51 (S): -2.613 -0.206 -0.817 -1.496 -4.456 -0.027 RESID 52 (R): -0.086 -0.318 -2.365 -2.091 -2.961 -0.638 RESID 53 (G): -4.933 ----- -2.642 -2.511 ----- -0.455 RESID 54 (S): 1.596 -0.065 -1.325 -3.502 -3.594 -0.404 RESID 55 (T): 4.194 -0.066 -1.470 -3.907 -3.453 0.396 RESID 56 (K): 2.044 -0.270 -2.582 -3.357 -3.150 0.280 RESID 57 (M): 0.869 0.349 -3.199 -4.174 -2.609 -0.536 RESID 58 (S): 0.888 0.239 -2.581 -4.049 -2.479 -0.662 RESID 59 (I): -5.488 -0.264 -2.736 -1.427 -0.607 -0.610 RESID 60 (H): -1.886 -0.215 -1.711 -3.315 -2.489 -0.118 RESID 61 (L): 1.395 0.192 ----- -2.817 -2.889 -0.282 RESID 62 (I): -3.021 -0.538 ----- -0.335 -6.252 -0.508 RESID 63 (H): -0.331 0.301 ----- -3.751 -4.782 -0.503 RESID 64 (T): -6.148 0.170 0.127 -3.642 -1.995 -0.712 RESID 65 (R): -1.133 0.171 -1.759 -3.433 -4.183 0.078 RESID 66 (V): -1.547 0.403 -3.467 -4.780 -3.269 -0.136 RESID 67 (A): 1.790 0.252 -3.906 -3.099 -3.165 -0.517 RESID 68 (A): 0.325 0.368 -1.403 -2.882 -3.182 0.190 RESID 69 (Q): -0.231 0.393 -2.855 -3.381 -3.119 -0.103 RESID 70 (A): 1.181 0.140 -2.293 -2.575 -2.909 0.009 RESID 71 (C): -1.048 0.056 -3.041 -2.747 -3.958 0.564 RESID 72 (A): -0.725 0.311 -1.479 -3.612 -3.172 -0.542 RESID 73 (V): -0.172 0.196 -2.793 -2.755 -2.393 -0.123 RESID 74 (G): 1.848 ----- -3.877 -2.901 ----- 0.638 RESID 75 (A): -2.062 0.096 -1.180 -2.420 -3.665 0.178 RESID 76 (I): 0.336 0.367 -1.614 -4.756 -3.551 -0.497 RESID 77 (M): 1.677 0.204 -3.309 -2.852 1.745 0.171 RESID 78 (L): -0.751 0.160 -2.280 -3.728 -3.909 0.204 RESID 79 (G): -0.264 ----- -1.922 -3.325 ----- -0.603 RESID 80 (A): 0.863 0.341 -2.088 -3.002 -3.895 -0.009 RESID 81 (V): -1.022 0.193 -2.659 -4.396 -3.872 -0.033 RESID 82 (Y): 1.790 0.288 -2.214 -3.243 -3.773 -0.108 RESID 83 (T): 2.530 0.342 ----- -2.711 -3.164 -0.058 RESID 84 (M): -0.055 ----- -2.070 -1.766 -2.858 -0.144 RESID 85 (Y): 1.628 0.317 -4.489 -3.560 -3.080 0.072 RESID 86 (S): 2.549 -0.174 -2.445 -2.663 -3.562 0.339 RESID 87 (D): -1.279 0.061 -2.689 -4.107 -4.479 0.383 RESID 88 (Y): 4.397 0.005 -1.363 -2.186 -3.474 -0.198 RESID 89 (V): -0.683 -0.411 -0.220 -1.170 -4.216 0.618 RESID 90 (K): -9.436 -0.219 0.370 -0.535 -2.637 -0.971 RESID 91 (R): -2.321 -0.440 0.737 -0.948 -4.686 -0.440 RESID 92 (M): -2.113 -0.316 0.465 -2.364 -8.359 -0.165 RESID 93 (A): -2.756 -0.310 0.256 -2.709 -4.346 -0.899 RESID 94 (Q): 0.449 -0.138 -0.855 -2.393 -4.371 -0.059 RESID 95 (D): 2.053 0.206 ----- -3.055 -2.919 -0.190 RESID 96 (A): 4.346 0.308 -1.281 -3.970 -2.885 -0.460 RESID 97 (G): -0.220 ----- -0.461 -3.142 ----- 0.106 RESID 98 (E): -0.854 -0.188 -2.625 -2.433 -5.208 -0.196 DATA CS_STAT_INFO N RMS: 2.607 ppm Count: 93 Average Difference: 0.340 +/- 2.599 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 100 Average Difference: -0.028 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.416 ppm Count: 83 Average Difference: 2.071 +/- 1.251 ppm DATA CS_STAT_INFO CA RMS: 3.400 ppm Count: 96 Average Difference: 3.133 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 3.760 ppm Count: 89 Average Difference: 3.570 +/- 1.189 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 93 Average Difference: 0.188 +/- 0.405 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.734 -0.500 RESID 2 (S): HA 4.828 4.828 4.622 0.206 RESID 2 (S): C 171.696 171.696 173.477 -1.781 RESID 2 (S): CA 55.273 55.273 57.596 -2.323 RESID 2 (S): CB 60.624 60.624 64.674 -4.050 RESID 2 (S): H 7.958 7.958 8.080 -0.122 RESID 3 (A): N 125.895 125.895 125.762 0.133 RESID 3 (A): C 174.633 174.633 177.342 -2.709 RESID 3 (A): CA 49.719 49.719 51.795 -2.076 RESID 3 (A): CB 15.512 15.512 19.470 -3.958 RESID 3 (A): H 8.273 8.273 8.374 -0.101 RESID 4 (N): N 118.166 118.166 119.045 -0.879 RESID 4 (N): HA 4.600 4.600 4.600 0.000 RESID 4 (N): C 172.089 172.089 175.331 -3.242 RESID 4 (N): CA 50.269 50.269 53.297 -3.028 RESID 4 (N): CB 35.571 35.571 38.476 -2.905 RESID 4 (N): H 8.307 8.307 8.566 -0.259 RESID 5 (R): N 121.553 121.553 125.203 -3.650 RESID 5 (R): HA 4.169 4.169 4.323 -0.154 RESID 5 (R): C 173.013 173.013 177.009 -3.996 RESID 5 (R): CA 52.814 52.814 56.424 -3.610 RESID 5 (R): CB 27.218 27.218 31.413 -4.196 RESID 5 (R): H 8.058 8.058 8.408 -0.350 RESID 6 (R): N 122.689 122.689 125.634 -2.945 RESID 6 (R): HA 3.941 3.941 4.378 -0.437 RESID 6 (R): C 173.392 173.392 175.814 -2.422 RESID 6 (R): CA 52.265 52.265 56.593 -4.328 RESID 6 (R): CB 26.206 26.206 28.326 -2.120 RESID 6 (R): H 8.122 8.122 8.952 -0.830 RESID 7 (W): N 120.901 120.901 120.825 0.076 RESID 7 (W): HA 4.418 4.418 4.391 0.027 RESID 7 (W): C 172.557 172.557 175.487 -2.930 RESID 7 (W): CA 54.521 54.521 57.419 -2.898 RESID 7 (W): CB 26.079 26.079 29.551 -3.472 RESID 7 (W): H 7.585 7.585 8.161 -0.576 RESID 8 (W): N 118.192 118.192 123.038 -4.846 RESID 8 (W): HA 4.451 4.451 4.770 -0.319 RESID 8 (W): C 171.456 171.456 175.917 -4.461 RESID 8 (W): CA 53.942 53.942 57.185 -3.243 RESID 8 (W): CB 25.510 25.510 30.534 -5.024 RESID 8 (W): H 6.811 6.811 8.061 -1.250 RESID 9 (V): N 122.005 122.005 122.586 -0.581 RESID 9 (V): HA 4.152 4.152 3.560 0.592 RESID 9 (V): C 170.671 170.671 174.016 -3.345 RESID 9 (V): CA 56.083 56.083 61.979 -5.896 RESID 9 (V): CB 29.180 29.180 31.347 -2.167 RESID 9 (V): H 6.949 6.949 7.587 -0.638 RESID 11 (P): CA 60.332 60.332 62.814 -2.482 RESID 11 (P): CB 29.383 29.383 32.624 -3.241 RESID 12 (D): N 119.443 119.443 118.563 0.880 RESID 12 (D): HA 4.524 4.524 4.735 -0.211 RESID 12 (D): C 174.215 174.215 175.363 -1.148 RESID 12 (D): CA 51.426 51.426 54.195 -2.769 RESID 12 (D): CB 37.279 37.279 41.699 -4.420 RESID 12 (D): H 8.241 8.241 8.269 -0.028 RESID 13 (D): N 119.369 119.369 122.471 -3.102 RESID 13 (D): HA 4.580 4.580 4.577 0.003 RESID 13 (D): C 175.379 175.379 176.889 -1.510 RESID 13 (D): CA 51.107 51.107 55.090 -3.983 RESID 13 (D): CB 37.342 37.342 41.366 -4.024 RESID 13 (D): H 7.980 7.980 8.378 -0.398 RESID 14 (E): N 121.036 121.036 120.484 0.552 RESID 14 (E): HA 4.160 4.160 4.534 -0.374 RESID 14 (E): C 173.633 173.633 174.754 -1.121 RESID 14 (E): CA 54.116 54.116 55.340 -1.224 RESID 14 (E): CB 26.206 26.206 29.661 -3.455 RESID 14 (E): H 8.197 8.197 8.395 -0.198 RESID 15 (D): N 120.130 120.130 123.389 -3.259 RESID 15 (D): HA 4.642 4.642 4.459 0.183 RESID 15 (D): C 173.595 173.595 175.372 -1.777 RESID 15 (D): CA 51.455 51.455 55.755 -4.300 RESID 15 (D): CB 37.469 37.469 40.194 -2.725 RESID 15 (D): H 8.308 8.308 8.640 -0.332 RESID 16 (C): N 118.700 118.700 121.954 -3.254 RESID 16 (C): HA 4.451 4.451 4.487 -0.036 RESID 16 (C): CA 55.736 55.736 59.724 -3.989 RESID 16 (C): CB 24.687 24.687 28.669 -3.982 RESID 16 (C): H 7.968 7.968 8.243 -0.275 RESID 17 (V): N 123.275 123.275 119.288 3.987 RESID 17 (V): HA 3.728 3.728 4.240 -0.512 RESID 17 (V): C 174.430 174.430 175.163 -0.733 RESID 17 (V): CA 62.504 62.504 62.377 0.127 RESID 17 (V): CB 28.231 28.231 32.662 -4.431 RESID 17 (V): H 8.550 8.550 8.428 0.122 RESID 18 (S): N 116.499 116.499 113.965 2.534 RESID 18 (S): HA 3.822 3.822 4.145 -0.323 RESID 18 (S): CA 58.484 58.484 59.541 -1.056 RESID 18 (S): CB 59.109 59.109 63.028 -3.919 RESID 18 (S): H 8.447 8.447 8.109 0.338 RESID 19 (E): N 121.940 121.940 122.084 -0.144 RESID 19 (E): HA 4.010 4.010 3.957 0.053 RESID 19 (E): C 175.544 175.544 178.701 -3.157 RESID 19 (E): CA 55.620 55.620 59.690 -4.070 RESID 19 (E): CB 25.447 25.447 29.539 -4.092 RESID 19 (E): H 7.686 7.686 8.890 -1.204 RESID 20 (K): N 119.855 119.855 120.347 -0.492 RESID 20 (K): HA 3.920 3.920 4.039 -0.119 RESID 20 (K): C 173.696 173.696 179.056 -5.360 RESID 20 (K): CA 56.054 56.054 59.603 -3.549 RESID 20 (K): CB 28.927 28.927 32.020 -3.093 RESID 20 (K): H 7.898 7.898 7.940 -0.042 RESID 21 (L): N 119.542 119.542 120.469 -0.927 RESID 21 (L): HA 4.041 4.041 4.043 -0.002 RESID 21 (L): CA 54.347 54.347 57.802 -3.455 RESID 21 (L): CB 38.418 38.418 41.319 -2.901 RESID 21 (L): H 8.056 8.056 8.022 0.034 RESID 22 (L): N 120.384 120.384 119.333 1.051 RESID 22 (L): HA 4.050 4.050 3.796 0.254 RESID 22 (L): CA 54.347 54.347 58.052 -3.705 RESID 22 (L): CB 37.912 37.912 41.820 -3.908 RESID 22 (L): H 8.097 8.097 8.594 -0.497 RESID 23 (R): N 119.486 119.486 116.641 2.845 RESID 23 (R): HA 3.995 3.995 4.025 -0.030 RESID 23 (R): C 175.443 175.443 178.014 -2.571 RESID 23 (R): CA 55.822 55.822 58.456 -2.634 RESID 23 (R): CB 26.332 26.332 30.533 -4.201 RESID 23 (R): H 8.032 8.032 7.951 0.081 RESID 24 (K): N 119.009 119.009 118.903 0.106 RESID 24 (K): HA 4.140 4.140 3.995 0.145 RESID 24 (K): C 175.633 175.633 177.599 -1.966 RESID 24 (K): CA 54.723 54.723 58.813 -4.090 RESID 24 (K): CB 28.610 28.610 32.570 -3.960 RESID 24 (K): H 7.860 7.860 7.993 -0.133 RESID 25 (T): N 112.776 112.776 116.876 -4.100 RESID 25 (T): HA 4.005 4.005 4.061 -0.056 RESID 25 (T): C 172.646 172.646 174.799 -2.153 RESID 25 (T): CA 61.810 61.810 63.542 -1.732 RESID 25 (T): CB 65.753 65.753 68.887 -3.134 RESID 25 (T): H 7.867 7.867 8.034 -0.167 RESID 26 (R): N 119.996 119.996 124.664 -4.668 RESID 26 (R): HA 4.147 4.147 4.201 -0.054 RESID 26 (R): C 174.278 174.278 176.640 -2.362 RESID 26 (R): CA 54.347 54.347 56.806 -2.459 RESID 26 (R): CB 27.028 27.028 30.848 -3.820 RESID 26 (R): H 7.765 7.765 8.289 -0.524 RESID 27 (E): N 118.067 118.067 120.153 -2.086 RESID 27 (E): HA 4.287 4.287 4.309 -0.022 RESID 27 (E): C 173.582 173.582 176.378 -2.796 RESID 27 (E): CA 53.364 53.364 56.848 -3.484 RESID 27 (E): CB 26.206 26.206 30.551 -4.345 RESID 27 (E): H 7.764 7.764 8.589 -0.825 RESID 28 (S): N 115.900 115.900 115.482 0.418 RESID 28 (S): HA 4.740 4.740 4.370 0.370 RESID 28 (S): C 170.481 170.481 172.149 -1.668 RESID 28 (S): CA 53.132 53.132 57.801 -4.669 RESID 28 (S): CB 60.624 60.624 62.394 -1.770 RESID 28 (S): H 7.630 7.630 8.400 -0.770 RESID 29 (P): HA 4.536 4.536 4.664 -0.128 RESID 29 (P): CA 60.291 60.291 62.360 -2.069 RESID 29 (P): CB 29.447 29.447 32.068 -2.621 RESID 30 (L): N 120.365 120.365 117.323 3.042 RESID 30 (L): HA 4.209 4.209 4.548 -0.339 RESID 30 (L): CA 52.756 52.756 57.048 -4.292 RESID 30 (L): CB 38.924 38.924 40.949 -2.025 RESID 30 (L): H 8.034 8.034 8.355 -0.321 RESID 31 (V): N 117.988 117.988 122.337 -4.349 RESID 31 (V): HA 4.233 4.233 3.930 0.303 RESID 31 (V): C 171.899 171.899 175.799 -3.900 RESID 31 (V): CA 57.587 57.587 67.966 -10.379 RESID 31 (V): CB 28.710 28.710 29.110 -0.400 RESID 31 (V): H 7.499 7.499 8.526 -1.027 RESID 32 (P): HA 4.537 4.537 4.340 0.197 RESID 32 (P): CA 60.096 60.096 65.825 -5.729 RESID 32 (P): CB 27.750 27.750 31.249 -3.499 RESID 33 (I): N 121.507 121.507 118.940 2.567 RESID 33 (I): HA 3.919 3.919 3.597 0.322 RESID 33 (I): C 173.025 173.025 178.285 -5.260 RESID 33 (I): CA 59.872 59.872 64.852 -4.980 RESID 33 (I): CB 34.495 34.495 37.533 -3.038 RESID 33 (I): H 7.982 7.982 7.938 0.044 RESID 34 (G): N 111.381 111.381 107.380 4.001 RESID 34 (G): C 172.987 172.987 175.779 -2.792 RESID 34 (G): CA 43.008 43.008 46.925 -3.917 RESID 34 (G): H 8.540 8.540 8.675 -0.135 RESID 35 (L): N 122.626 122.626 123.446 -0.820 RESID 35 (L): HA 4.249 4.249 3.889 0.360 RESID 35 (L): C 175.637 175.637 178.994 -3.357 RESID 35 (L): CA 54.232 54.232 58.203 -3.971 RESID 35 (L): CB 38.608 38.608 41.750 -3.142 RESID 35 (L): H 7.964 7.964 7.784 0.180 RESID 36 (G): N 106.708 106.708 106.014 0.694 RESID 36 (G): C 172.647 172.647 176.148 -3.501 RESID 36 (G): CA 44.426 44.426 47.255 -2.829 RESID 36 (G): H 8.521 8.521 8.570 -0.049 RESID 37 (G): N 108.586 108.586 108.874 -0.288 RESID 37 (G): C 173.291 173.291 175.717 -2.426 RESID 37 (G): CA 44.136 44.136 46.743 -2.607 RESID 37 (G): H 8.270 8.270 8.248 0.022 RESID 38 (C): N 119.678 119.678 121.424 -1.746 RESID 38 (C): HA 4.244 4.244 4.218 0.026 RESID 38 (C): C 174.215 174.215 176.119 -1.904 RESID 38 (C): CA 59.236 59.236 62.923 -3.687 RESID 38 (C): CB 23.359 23.359 27.685 -4.326 RESID 38 (C): H 7.836 7.836 8.173 -0.337 RESID 39 (L): N 120.798 120.798 121.034 -0.236 RESID 39 (L): HA 4.113 4.113 3.925 0.188 RESID 39 (L): C 175.506 175.506 178.970 -3.464 RESID 39 (L): CA 54.868 54.868 58.068 -3.200 RESID 39 (L): CB 37.849 37.849 42.070 -4.221 RESID 39 (L): H 7.999 7.999 8.077 -0.078 RESID 40 (V): N 118.510 118.510 119.723 -1.213 RESID 40 (V): HA 3.596 3.596 3.674 -0.078 RESID 40 (V): C 174.544 174.544 177.379 -2.835 RESID 40 (V): CA 63.719 63.719 66.817 -3.098 RESID 40 (V): CB 27.914 27.914 31.551 -3.637 RESID 40 (V): H 7.803 7.803 8.071 -0.268 RESID 41 (V): N 119.131 119.131 119.789 -0.658 RESID 41 (V): HA 3.692 3.692 3.467 0.225 RESID 41 (V): C 175.924 175.924 177.512 -1.588 RESID 41 (V): CA 63.459 63.459 66.506 -3.047 RESID 41 (V): CB 28.041 28.041 31.546 -3.505 RESID 41 (V): H 7.624 7.624 7.899 -0.275 RESID 42 (A): N 122.172 122.172 120.858 1.314 RESID 42 (A): HA 4.105 4.105 3.897 0.208 RESID 42 (A): C 176.582 176.582 179.018 -2.436 RESID 42 (A): CA 52.265 52.265 55.554 -3.289 RESID 42 (A): CB 14.880 14.880 17.770 -2.890 RESID 42 (A): H 8.008 8.008 8.654 -0.646 RESID 43 (A): N 119.990 119.990 121.674 -1.684 RESID 43 (A): HA 3.991 3.991 3.999 -0.008 RESID 43 (A): C 176.455 176.455 179.717 -3.262 RESID 43 (A): CA 52.293 52.293 54.919 -2.626 RESID 43 (A): CB 14.880 14.880 18.061 -3.181 RESID 43 (A): H 8.400 8.400 7.649 0.751 RESID 44 (Y): N 118.221 118.221 119.551 -1.330 RESID 44 (Y): HA 4.219 4.219 4.155 0.064 RESID 44 (Y): C 175.177 175.177 177.920 -2.743 RESID 44 (Y): CA 58.281 58.281 62.016 -3.735 RESID 44 (Y): CB 34.622 34.622 38.483 -3.861 RESID 44 (Y): H 8.345 8.345 8.140 0.205 RESID 45 (R): N 119.104 119.104 119.867 -0.763 RESID 45 (R): HA 3.833 3.833 3.956 -0.123 RESID 45 (R): C 176.531 176.531 178.850 -2.319 RESID 45 (R): CA 56.430 56.430 60.087 -3.656 RESID 45 (R): CB 26.206 26.206 30.029 -3.823 RESID 45 (R): H 8.275 8.275 8.536 -0.261 RESID 46 (I): N 119.719 119.719 119.858 -0.139 RESID 46 (I): HA 3.701 3.701 3.839 -0.138 RESID 46 (I): C 174.873 174.873 177.481 -2.608 RESID 46 (I): CA 61.434 61.434 63.731 -2.297 RESID 46 (I): CB 33.862 33.862 37.337 -3.474 RESID 46 (I): H 8.119 8.119 8.213 -0.094 RESID 47 (Y): N 121.419 121.419 121.013 0.406 RESID 47 (Y): HA 3.982 3.982 3.997 -0.015 RESID 47 (Y): C 175.544 175.544 176.888 -1.344 RESID 47 (Y): CA 58.599 58.599 61.463 -2.864 RESID 47 (Y): CB 34.875 34.875 38.221 -3.345 RESID 47 (Y): H 8.383 8.383 8.137 0.246 RESID 48 (R): N 118.278 118.278 117.415 0.863 RESID 48 (R): HA 3.692 3.692 3.970 -0.278 RESID 48 (R): C 175.671 175.671 177.809 -2.138 RESID 48 (R): CA 54.955 54.955 58.336 -3.381 RESID 48 (R): CB 25.953 25.953 30.825 -4.872 RESID 48 (R): H 8.074 8.074 8.119 -0.045 RESID 49 (L): N 120.350 120.350 119.282 1.068 RESID 49 (L): HA 4.148 4.148 4.014 0.134 RESID 49 (L): C 175.772 175.772 177.912 -2.140 RESID 49 (L): CA 53.508 53.508 57.544 -4.036 RESID 49 (L): CB 38.481 38.481 42.330 -3.849 RESID 49 (L): H 7.744 7.744 8.124 -0.380 RESID 50 (R): N 117.990 117.990 117.948 0.042 RESID 50 (R): HA 4.154 4.154 4.221 -0.067 RESID 50 (R): C 174.139 174.139 174.910 -0.771 RESID 50 (R): CA 54.058 54.058 56.938 -2.880 RESID 50 (R): CB 26.206 26.206 31.017 -4.811 RESID 50 (R): H 7.686 7.686 7.776 -0.090 RESID 51 (S): N 115.124 115.124 114.388 0.736 RESID 51 (S): HA 4.274 4.274 4.117 0.157 RESID 51 (S): C 172.392 172.392 172.428 -0.036 RESID 51 (S): CA 56.112 56.112 58.986 -2.874 RESID 51 (S): CB 60.075 60.075 63.595 -3.520 RESID 51 (S): H 7.873 7.873 8.382 -0.509 RESID 52 (R): N 122.132 122.132 123.498 -1.366 RESID 52 (R): HA 4.276 4.276 4.415 -0.139 RESID 52 (R): C 174.316 174.316 175.358 -1.042 RESID 52 (R): CA 53.422 53.422 55.636 -2.215 RESID 52 (R): CB 26.332 26.332 31.880 -5.548 RESID 52 (R): H 7.923 7.923 8.523 -0.600 RESID 53 (G): N 108.907 108.907 112.316 -3.409 RESID 53 (G): C 171.405 171.405 173.562 -2.157 RESID 53 (G): CA 42.459 42.459 45.355 -2.896 RESID 53 (G): H 8.142 8.142 8.501 -0.359 RESID 54 (S): N 115.609 115.609 116.623 -1.014 RESID 54 (S): HA 4.470 4.470 4.033 0.437 RESID 54 (S): C 172.367 172.367 174.941 -2.574 RESID 54 (S): CA 55.504 55.504 59.019 -3.515 RESID 54 (S): CB 60.537 60.537 62.943 -2.406 RESID 54 (S): H 8.042 8.042 8.416 -0.374 RESID 55 (T): N 117.148 117.148 116.628 0.520 RESID 55 (T): HA 4.244 4.244 3.705 0.539 RESID 55 (T): C 171.785 171.785 175.046 -3.261 RESID 55 (T): CA 59.612 59.612 65.867 -6.255 RESID 55 (T): CB 66.322 66.322 67.858 -1.536 RESID 55 (T): H 8.123 8.123 8.831 -0.708 RESID 56 (K): N 123.462 123.462 120.942 2.520 RESID 56 (K): HA 4.244 4.244 4.128 0.116 RESID 56 (K): C 173.848 173.848 176.412 -2.564 RESID 56 (K): CA 53.566 53.566 57.910 -4.343 RESID 56 (K): CB 29.117 29.117 33.288 -4.171 RESID 56 (K): H 8.184 8.184 8.374 -0.190 RESID 57 (M): N 121.145 121.145 117.031 4.114 RESID 57 (M): HA 4.425 4.425 4.366 0.059 RESID 57 (M): C 172.835 172.835 173.835 -1.000 RESID 57 (M): CA 52.930 52.930 55.545 -2.615 RESID 57 (M): CB 29.876 29.876 33.813 -3.937 RESID 57 (M): H 8.153 8.153 7.241 0.912 RESID 58 (S): N 116.811 116.811 121.621 -4.810 RESID 58 (S): HA 4.470 4.470 4.504 -0.034 RESID 58 (S): C 171.620 171.620 174.047 -2.427 RESID 58 (S): CA 55.041 55.041 59.153 -4.112 RESID 58 (S): CB 60.653 60.653 64.298 -3.645 RESID 58 (S): H 7.895 7.895 8.630 -0.735 RESID 59 (I): N 122.346 122.346 115.996 6.350 RESID 59 (I): HA 3.990 3.990 4.389 -0.400 RESID 59 (I): C 173.127 173.127 175.666 -2.539 RESID 59 (I): CA 58.542 58.542 61.038 -2.496 RESID 59 (I): CB 34.938 34.938 39.001 -4.063 RESID 59 (I): H 8.110 8.110 7.645 0.465 RESID 60 (H): N 121.006 121.006 118.744 2.262 RESID 60 (H): HA 4.014 4.014 4.318 -0.304 RESID 60 (H): C 172.443 172.443 174.668 -2.225 RESID 60 (H): CA 53.364 53.364 56.444 -3.080 RESID 60 (H): CB 25.510 25.510 29.757 -4.247 RESID 60 (H): H 8.235 8.235 8.140 0.095 RESID 61 (L): N 120.472 120.472 117.667 2.805 RESID 61 (L): HA 4.189 4.189 4.127 0.062 RESID 61 (L): CA 53.190 53.190 55.661 -2.471 RESID 61 (L): CB 38.864 38.864 41.543 -2.679 RESID 61 (L): H 8.045 8.045 8.567 -0.522 RESID 62 (I): N 117.281 117.281 119.538 -2.257 RESID 62 (I): HA 3.897 3.897 4.397 -0.500 RESID 62 (I): CA 59.149 59.149 60.722 -1.573 RESID 62 (I): CB 34.432 34.432 39.136 -4.705 RESID 62 (I): H 7.555 7.555 7.987 -0.432 RESID 63 (H): N 119.488 119.488 126.773 -7.285 RESID 63 (H): HA 4.637 4.637 4.736 -0.098 RESID 63 (H): CA 52.438 52.438 55.337 -2.899 RESID 63 (H): CB 25.130 25.130 30.094 -4.964 RESID 63 (H): H 8.179 8.179 8.966 -0.787 RESID 64 (T): N 112.132 112.132 114.867 -2.735 RESID 64 (T): HA 4.296 4.296 4.114 0.182 RESID 64 (T): C 175.063 175.063 173.815 1.248 RESID 64 (T): CA 58.802 58.802 63.260 -4.458 RESID 64 (T): CB 67.588 67.588 68.160 -0.572 RESID 64 (T): H 7.576 7.576 8.339 -0.763 RESID 65 (R): N 123.493 123.493 117.142 6.351 RESID 65 (R): HA 4.296 4.296 4.419 -0.123 RESID 65 (R): C 175.633 175.633 176.690 -1.057 RESID 65 (R): CA 55.331 55.331 56.365 -1.034 RESID 65 (R): CB 26.143 26.143 30.076 -3.933 RESID 65 (R): H 8.713 8.713 8.100 0.613 RESID 66 (V): N 117.974 117.974 121.080 -3.106 RESID 66 (V): HA 3.997 3.997 4.037 -0.040 RESID 66 (V): C 174.215 174.215 177.664 -3.449 RESID 66 (V): CA 61.694 61.694 65.154 -3.460 RESID 66 (V): CB 28.041 28.041 30.755 -2.714 RESID 66 (V): H 7.987 7.987 8.313 -0.326 RESID 67 (A): N 123.016 123.016 123.528 -0.512 RESID 67 (A): HA 4.000 4.000 4.388 -0.388 RESID 67 (A): C 175.367 175.367 180.075 -4.708 RESID 67 (A): CA 52.120 52.120 55.316 -3.196 RESID 67 (A): CB 14.753 14.753 17.899 -3.146 RESID 67 (A): H 7.645 7.645 8.486 -0.841 RESID 68 (A): N 120.682 120.682 121.232 -0.550 RESID 68 (A): HA 4.179 4.179 4.017 0.162 RESID 68 (A): C 178.354 178.354 180.128 -1.774 RESID 68 (A): CA 52.149 52.149 55.084 -2.934 RESID 68 (A): CB 14.753 14.753 18.113 -3.360 RESID 68 (A): H 7.931 7.931 8.313 -0.382 RESID 69 (Q): N 119.129 119.129 118.882 0.247 RESID 69 (Q): HA 4.276 4.276 3.934 0.342 RESID 69 (Q): C 175.430 175.430 178.495 -3.065 RESID 69 (Q): CA 55.273 55.273 58.635 -3.362 RESID 69 (Q): CB 25.130 25.130 28.771 -3.641 RESID 69 (Q): H 8.213 8.213 8.345 -0.132 RESID 70 (A): N 122.065 122.065 121.917 0.148 RESID 70 (A): HA 4.000 4.000 3.779 0.221 RESID 70 (A): C 176.734 176.734 179.236 -2.502 RESID 70 (A): CA 52.149 52.149 54.792 -2.643 RESID 70 (A): CB 14.753 14.753 17.742 -2.989 RESID 70 (A): H 8.397 8.397 8.243 0.154 RESID 71 (C): N 115.893 115.893 116.719 -0.826 RESID 71 (C): HA 4.053 4.053 3.972 0.081 RESID 71 (C): C 173.696 173.696 176.694 -2.998 RESID 71 (C): CA 60.451 60.451 64.224 -3.773 RESID 71 (C): CB 23.485 23.485 27.745 -4.260 RESID 71 (C): H 8.169 8.169 8.025 0.144 RESID 72 (A): N 122.868 122.868 122.447 0.421 RESID 72 (A): HA 4.260 4.260 3.960 0.300 RESID 72 (A): C 177.886 177.886 179.176 -1.290 RESID 72 (A): CA 52.033 52.033 55.552 -3.519 RESID 72 (A): CB 14.753 14.753 18.053 -3.300 RESID 72 (A): H 7.742 7.742 8.073 -0.331 RESID 73 (V): N 118.066 118.066 116.164 1.902 RESID 73 (V): HA 3.776 3.776 3.664 0.112 RESID 73 (V): C 175.696 175.696 178.041 -2.345 RESID 73 (V): CA 62.649 62.649 66.045 -3.396 RESID 73 (V): CB 28.104 28.104 30.963 -2.859 RESID 73 (V): H 8.050 8.050 8.152 -0.102 RESID 74 (G): N 109.146 109.146 106.964 2.182 RESID 74 (G): C 171.962 171.962 175.108 -3.146 RESID 74 (G): CA 44.570 44.570 46.862 -2.292 RESID 74 (G): H 8.648 8.648 8.019 0.629 RESID 75 (A): N 123.035 123.035 125.585 -2.550 RESID 75 (A): HA 4.089 4.089 4.208 -0.119 RESID 75 (A): C 178.253 178.253 179.235 -0.982 RESID 75 (A): CA 52.438 52.438 54.620 -2.182 RESID 75 (A): CB 14.690 14.690 18.445 -3.755 RESID 75 (A): H 8.213 8.213 7.860 0.353 RESID 76 (I): N 120.121 120.121 119.440 0.681 RESID 76 (I): HA 3.829 3.829 3.695 0.134 RESID 76 (I): C 176.506 176.506 177.811 -1.305 RESID 76 (I): CA 61.318 61.318 64.693 -3.375 RESID 76 (I): CB 34.368 34.368 38.326 -3.958 RESID 76 (I): H 7.523 7.523 8.083 -0.560 RESID 77 (M): N 120.468 120.468 118.798 1.670 RESID 77 (M): HA 4.116 4.116 4.071 0.045 RESID 77 (M): C 175.038 175.038 178.093 -3.055 RESID 77 (M): CA 56.314 56.314 57.823 -1.509 RESID 77 (M): CB 34.242 34.242 31.597 2.645 RESID 77 (M): H 8.239 8.239 8.399 -0.160 RESID 78 (L): N 119.389 119.389 120.359 -0.970 RESID 78 (L): HA 3.964 3.964 3.985 -0.021 RESID 78 (L): C 176.202 176.202 179.474 -3.272 RESID 78 (L): CA 54.868 54.868 58.344 -3.476 RESID 78 (L): CB 37.785 37.785 41.138 -3.353 RESID 78 (L): H 8.571 8.571 8.511 0.060 RESID 79 (G): N 105.857 105.857 105.909 -0.052 RESID 79 (G): C 173.861 173.861 175.495 -1.634 RESID 79 (G): CA 44.252 44.252 46.724 -2.472 RESID 79 (G): H 8.006 8.006 8.380 -0.374 RESID 80 (A): N 125.631 125.631 125.269 0.362 RESID 80 (A): HA 4.295 4.295 3.964 0.331 RESID 80 (A): C 177.544 177.544 179.601 -2.057 RESID 80 (A): CA 52.004 52.004 55.273 -3.269 RESID 80 (A): CB 14.690 14.690 18.323 -3.633 RESID 80 (A): H 7.971 7.971 7.964 0.007 RESID 81 (V): N 118.858 118.858 118.317 0.541 RESID 81 (V): HA 3.740 3.740 3.668 0.072 RESID 81 (V): C 174.974 174.974 176.848 -1.874 RESID 81 (V): CA 63.314 63.314 66.137 -2.823 RESID 81 (V): CB 27.788 27.788 31.855 -4.067 RESID 81 (V): H 8.206 8.206 8.473 -0.267 RESID 82 (Y): N 121.151 121.151 120.440 0.711 RESID 82 (Y): HA 4.277 4.277 4.115 0.162 RESID 82 (Y): C 176.038 176.038 178.037 -1.999 RESID 82 (Y): CA 58.802 58.802 62.559 -3.757 RESID 82 (Y): CB 34.432 34.432 38.394 -3.962 RESID 82 (Y): H 8.614 8.614 8.125 0.489 RESID 83 (T): N 118.253 118.253 114.971 3.282 RESID 83 (T): HA 4.340 4.340 3.982 0.358 RESID 83 (T): CA 63.980 63.980 66.374 -2.393 RESID 83 (T): CB 65.437 65.437 68.748 -3.311 RESID 83 (T): H 8.361 8.361 8.298 0.063 RESID 84 (M): N 121.616 121.616 121.826 -0.210 RESID 84 (M): C 175.949 175.949 178.091 -2.142 RESID 84 (M): CA 56.603 56.603 59.697 -3.094 RESID 84 (M): CB 29.180 29.180 32.518 -3.338 RESID 84 (M): H 8.053 8.053 8.127 -0.074 RESID 85 (Y): N 120.690 120.690 119.386 1.304 RESID 85 (Y): HA 4.170 4.170 4.228 -0.058 RESID 85 (Y): C 173.709 173.709 177.314 -3.605 RESID 85 (Y): CA 58.484 58.484 61.299 -2.815 RESID 85 (Y): CB 34.938 34.938 38.322 -3.384 RESID 85 (Y): H 8.543 8.543 8.612 -0.069 RESID 86 (S): N 115.536 115.536 114.558 0.978 RESID 86 (S): HA 3.802 3.802 4.052 -0.250 RESID 86 (S): C 174.709 174.709 176.761 -2.052 RESID 86 (S): CA 58.542 58.542 62.216 -3.674 RESID 86 (S): CB 59.243 59.243 63.237 -3.994 RESID 86 (S): H 8.422 8.422 7.977 0.445 RESID 87 (D): N 121.132 121.132 121.995 -0.863 RESID 87 (D): HA 4.349 4.349 4.415 -0.066 RESID 87 (D): C 175.177 175.177 177.816 -2.639 RESID 87 (D): CA 53.769 53.769 56.353 -2.584 RESID 87 (D): CB 36.330 36.330 40.435 -4.105 RESID 87 (D): H 8.295 8.295 8.445 -0.150 RESID 88 (Y): N 122.430 122.430 118.390 4.040 RESID 88 (Y): HA 4.116 4.116 4.137 -0.021 RESID 88 (Y): C 174.772 174.772 176.302 -1.530 RESID 88 (Y): CA 58.542 58.542 59.948 -1.406 RESID 88 (Y): CB 35.128 35.128 38.590 -3.462 RESID 88 (Y): H 7.919 7.919 8.014 -0.095 RESID 89 (V): N 118.321 118.321 115.504 2.817 RESID 89 (V): HA 3.426 3.426 3.751 -0.325 RESID 89 (V): C 176.101 176.101 177.437 -1.336 RESID 89 (V): CA 62.794 62.794 62.870 -0.076 RESID 89 (V): CB 27.851 27.851 32.156 -4.305 RESID 89 (V): H 8.121 8.121 7.489 0.631 RESID 90 (K): N 120.272 120.272 121.817 -1.545 RESID 90 (K): HA 4.009 4.009 3.981 0.028 RESID 90 (K): C 176.126 176.126 177.446 -1.320 RESID 90 (K): CA 55.851 55.851 59.153 -3.302 RESID 90 (K): CB 28.610 28.610 32.507 -3.897 RESID 90 (K): H 7.708 7.708 8.741 -1.033 RESID 91 (R): N 119.904 119.904 115.472 4.432 RESID 91 (R): HA 4.028 4.028 4.224 -0.196 RESID 91 (R): C 175.544 175.544 174.630 0.914 RESID 91 (R): CA 55.186 55.186 56.348 -1.162 RESID 91 (R): CB 26.269 26.269 30.860 -4.591 RESID 91 (R): H 7.685 7.685 7.763 -0.078 RESID 92 (M): N 118.654 118.654 120.024 -1.370 RESID 92 (M): HA 4.248 4.248 4.168 0.080 RESID 92 (M): C 174.810 174.810 176.558 -1.748 RESID 92 (M): CA 53.508 53.508 56.951 -3.443 RESID 92 (M): CB 26.016 26.016 32.780 -6.764 RESID 92 (M): H 7.790 7.790 8.132 -0.342 RESID 93 (A): N 122.890 122.890 126.478 -3.588 RESID 93 (A): HA 4.211 4.211 4.403 -0.192 RESID 93 (A): C 175.633 175.633 176.722 -1.089 RESID 93 (A): CA 49.922 49.922 52.182 -2.260 RESID 93 (A): CB 15.259 15.259 19.573 -4.314 RESID 93 (A): H 7.648 7.648 8.412 -0.764 RESID 94 (Q): N 119.315 119.315 118.397 0.918 RESID 94 (Q): HA 4.199 4.199 4.044 0.155 RESID 94 (Q): C 173.676 173.676 174.193 -0.517 RESID 94 (Q): CA 53.364 53.364 56.086 -2.721 RESID 94 (Q): CB 25.890 25.890 27.866 -1.976 RESID 94 (Q): H 7.887 7.887 8.352 -0.465 RESID 95 (D): N 121.546 121.546 120.978 0.568 RESID 95 (D): HA 4.560 4.560 4.692 -0.132 RESID 95 (D): CA 51.484 51.484 54.280 -2.796 RESID 95 (D): CB 37.722 37.722 40.788 -3.067 RESID 95 (D): H 8.199 8.199 8.440 -0.241 RESID 96 (A): N 125.033 125.033 122.663 2.370 RESID 96 (A): HA 4.255 4.255 4.844 -0.589 RESID 96 (A): C 175.645 175.645 178.500 -2.855 RESID 96 (A): CA 49.777 49.777 54.717 -4.940 RESID 96 (A): CB 15.576 15.576 18.887 -3.311 RESID 96 (A): H 8.062 8.062 8.438 -0.376 RESID 97 (G): N 108.048 108.048 106.544 1.504 RESID 97 (G): C 171.418 171.418 173.599 -2.181 RESID 97 (G): CA 42.140 42.140 44.539 -2.399 RESID 97 (G): H 8.196 8.196 7.751 0.445 RESID 98 (E): N 121.445 121.445 119.763 1.682 RESID 98 (E): HA 4.265 4.265 4.614 -0.349 RESID 98 (E): C 172.987 172.987 176.689 -3.702 RESID 98 (E): CA 53.277 53.277 55.833 -2.556 RESID 98 (E): CB 26.396 26.396 30.990 -4.594 RESID 98 (E): H 8.086 8.086 8.173 -0.087 N HA C CA CB H RESID 3 (A): 0.133 ----- -2.709 -2.076 -3.958 -0.101 RESID 4 (N): -0.879 0.000 -3.242 -3.028 -2.905 -0.259 RESID 5 (R): -3.650 -0.154 -3.996 -3.610 -4.196 -0.350 RESID 6 (R): -2.945 -0.437 -2.422 -4.328 -2.120 -0.830 RESID 7 (W): 0.076 0.027 -2.930 -2.898 -3.472 -0.576 RESID 8 (W): -4.846 -0.319 -4.461 -3.243 -5.024 -1.250 RESID 9 (V): -0.581 0.592 -3.345 -5.896 -2.167 -0.638 RESID 11 (P): ----- ----- ----- -2.482 -3.241 ----- RESID 12 (D): 0.880 -0.211 -1.148 -2.769 -4.420 -0.028 RESID 13 (D): -3.102 0.003 -1.510 -3.983 -4.024 -0.398 RESID 14 (E): 0.552 -0.374 -1.121 -1.224 -3.455 -0.198 RESID 15 (D): -3.259 0.183 -1.777 -4.300 -2.725 -0.332 RESID 16 (C): -3.254 -0.036 ----- -3.989 -3.982 -0.275 RESID 17 (V): 3.987 -0.512 -0.733 0.127 -4.431 0.122 RESID 18 (S): 2.534 -0.323 ----- -1.056 -3.919 0.338 RESID 19 (E): -0.144 0.053 -3.157 -4.070 -4.092 -1.204 RESID 20 (K): -0.492 -0.119 -5.360 -3.549 -3.093 -0.042 RESID 21 (L): -0.927 -0.002 ----- -3.455 -2.901 0.034 RESID 22 (L): 1.051 0.254 ----- -3.705 -3.908 -0.497 RESID 23 (R): 2.845 -0.030 -2.571 -2.634 -4.201 0.081 RESID 24 (K): 0.106 0.145 -1.966 -4.090 -3.960 -0.133 RESID 25 (T): -4.100 -0.056 -2.153 -1.732 -3.134 -0.167 RESID 26 (R): -4.668 -0.054 -2.362 -2.459 -3.820 -0.524 RESID 27 (E): -2.086 -0.022 -2.796 -3.484 -4.345 -0.825 RESID 28 (S): 0.418 0.370 -1.668 -4.669 -1.770 -0.770 RESID 29 (P): ----- -0.128 ----- -2.069 -2.621 ----- RESID 30 (L): 3.042 -0.339 ----- -4.292 -2.025 -0.321 RESID 31 (V): -4.349 0.303 -3.900 -10.379 -0.400 -1.027 RESID 32 (P): ----- 0.197 ----- -5.729 -3.499 ----- RESID 33 (I): 2.567 0.322 -5.260 -4.980 -3.038 0.044 RESID 34 (G): 4.001 ----- -2.792 -3.917 ----- -0.135 RESID 35 (L): -0.820 0.360 -3.357 -3.971 -3.142 0.180 RESID 36 (G): 0.694 ----- -3.501 -2.829 ----- -0.049 RESID 37 (G): -0.288 ----- -2.426 -2.607 ----- 0.022 RESID 38 (C): -1.746 0.026 -1.904 -3.687 -4.326 -0.337 RESID 39 (L): -0.236 0.188 -3.464 -3.200 -4.221 -0.078 RESID 40 (V): -1.213 -0.078 -2.835 -3.098 -3.637 -0.268 RESID 41 (V): -0.658 0.225 -1.588 -3.047 -3.505 -0.275 RESID 42 (A): 1.314 0.208 -2.436 -3.289 -2.890 -0.646 RESID 43 (A): -1.684 -0.008 -3.262 -2.626 -3.181 0.751 RESID 44 (Y): -1.330 0.064 -2.743 -3.735 -3.861 0.205 RESID 45 (R): -0.763 -0.123 -2.319 -3.656 -3.823 -0.261 RESID 46 (I): -0.139 -0.138 -2.608 -2.297 -3.474 -0.094 RESID 47 (Y): 0.406 -0.015 -1.344 -2.864 -3.345 0.246 RESID 48 (R): 0.863 -0.278 -2.138 -3.381 -4.872 -0.045 RESID 49 (L): 1.068 0.134 -2.140 -4.036 -3.849 -0.380 RESID 50 (R): 0.042 -0.067 -0.771 -2.880 -4.811 -0.090 RESID 51 (S): 0.736 0.157 -0.036 -2.874 -3.520 -0.509 RESID 52 (R): -1.366 -0.139 -1.042 -2.215 -5.548 -0.600 RESID 53 (G): -3.409 ----- -2.157 -2.896 ----- -0.359 RESID 54 (S): -1.014 0.437 -2.574 -3.515 -2.406 -0.374 RESID 55 (T): 0.520 0.539 -3.261 -6.255 -1.536 -0.708 RESID 56 (K): 2.520 0.116 -2.564 -4.343 -4.171 -0.190 RESID 57 (M): 4.114 0.059 -1.000 -2.615 -3.937 0.912 RESID 58 (S): -4.810 -0.034 -2.427 -4.112 -3.645 -0.735 RESID 59 (I): 6.350 -0.400 -2.539 -2.496 -4.063 0.465 RESID 60 (H): 2.262 -0.304 -2.225 -3.080 -4.247 0.095 RESID 61 (L): 2.805 0.062 ----- -2.471 -2.679 -0.522 RESID 62 (I): -2.257 -0.500 ----- -1.573 -4.705 -0.432 RESID 63 (H): -7.285 -0.098 ----- -2.899 -4.964 -0.787 RESID 64 (T): -2.735 0.182 1.248 -4.458 -0.572 -0.763 RESID 65 (R): 6.351 -0.123 -1.057 -1.034 -3.933 0.613 RESID 66 (V): -3.106 -0.040 -3.449 -3.460 -2.714 -0.326 RESID 67 (A): -0.512 -0.388 -4.708 -3.196 -3.146 -0.841 RESID 68 (A): -0.550 0.162 -1.774 -2.934 -3.360 -0.382 RESID 69 (Q): 0.247 0.342 -3.065 -3.362 -3.641 -0.132 RESID 70 (A): 0.148 0.221 -2.502 -2.643 -2.989 0.154 RESID 71 (C): -0.826 0.081 -2.998 -3.773 -4.260 0.144 RESID 72 (A): 0.421 0.300 -1.290 -3.519 -3.300 -0.331 RESID 73 (V): 1.902 0.112 -2.345 -3.396 -2.859 -0.102 RESID 74 (G): 2.182 ----- -3.146 -2.292 ----- 0.629 RESID 75 (A): -2.550 -0.119 -0.982 -2.182 -3.755 0.353 RESID 76 (I): 0.681 0.134 -1.305 -3.375 -3.958 -0.560 RESID 77 (M): 1.670 0.045 -3.055 -1.509 2.645 -0.160 RESID 78 (L): -0.970 -0.021 -3.272 -3.476 -3.353 0.060 RESID 79 (G): -0.052 ----- -1.634 -2.472 ----- -0.374 RESID 80 (A): 0.362 0.331 -2.057 -3.269 -3.633 0.007 RESID 81 (V): 0.541 0.072 -1.874 -2.823 -4.067 -0.267 RESID 82 (Y): 0.711 0.162 -1.999 -3.757 -3.962 0.489 RESID 83 (T): 3.282 0.358 ----- -2.393 -3.311 0.063 RESID 84 (M): -0.210 ----- -2.142 -3.094 -3.338 -0.074 RESID 85 (Y): 1.304 -0.058 -3.605 -2.815 -3.384 -0.069 RESID 86 (S): 0.978 -0.250 -2.052 -3.674 -3.994 0.445 RESID 87 (D): -0.863 -0.066 -2.639 -2.584 -4.105 -0.150 RESID 88 (Y): 4.040 -0.021 -1.530 -1.406 -3.462 -0.095 RESID 89 (V): 2.817 -0.325 -1.336 -0.076 -4.305 0.631 RESID 90 (K): -1.545 0.028 -1.320 -3.302 -3.897 -1.033 RESID 91 (R): 4.432 -0.196 0.914 -1.162 -4.591 -0.078 RESID 92 (M): -1.370 0.080 -1.748 -3.443 -6.764 -0.342 RESID 93 (A): -3.588 -0.192 -1.089 -2.260 -4.314 -0.764 RESID 94 (Q): 0.918 0.155 -0.517 -2.721 -1.976 -0.465 RESID 95 (D): 0.568 -0.132 ----- -2.796 -3.067 -0.241 RESID 96 (A): 2.370 -0.589 -2.855 -4.940 -3.311 -0.376 RESID 97 (G): 1.504 ----- -2.181 -2.399 ----- 0.445 RESID 98 (E): 1.682 -0.349 -3.702 -2.556 -4.594 -0.087 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 93 Average Difference: 0.029 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 100 Average Difference: -0.019 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 2.570 ppm Count: 83 Average Difference: 2.300 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 3.418 ppm Count: 96 Average Difference: 3.160 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 3.694 ppm Count: 89 Average Difference: 3.511 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 93 Average Difference: 0.207 +/- 0.422 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 120.384 -4.150 RESID 2 (S): HA 4.828 4.828 4.782 0.046 RESID 2 (S): C 171.696 171.696 173.385 -1.689 RESID 2 (S): CA 55.273 55.273 58.792 -3.519 RESID 2 (S): CB 60.624 60.624 62.751 -2.127 RESID 2 (S): H 7.958 7.958 8.546 -0.588 RESID 3 (A): N 125.895 125.895 128.103 -2.208 RESID 3 (A): C 174.633 174.633 175.738 -1.105 RESID 3 (A): CA 49.719 49.719 52.527 -2.808 RESID 3 (A): CB 15.512 15.512 19.690 -4.178 RESID 3 (A): H 8.273 8.273 8.496 -0.223 RESID 4 (N): N 118.166 118.166 118.405 -0.239 RESID 4 (N): HA 4.600 4.600 4.713 -0.113 RESID 4 (N): C 172.089 172.089 175.222 -3.133 RESID 4 (N): CA 50.269 50.269 53.176 -2.907 RESID 4 (N): CB 35.571 35.571 39.055 -3.484 RESID 4 (N): H 8.307 8.307 8.183 0.124 RESID 5 (R): N 121.553 121.553 123.817 -2.264 RESID 5 (R): HA 4.169 4.169 4.037 0.132 RESID 5 (R): C 173.013 173.013 175.810 -2.797 RESID 5 (R): CA 52.814 52.814 56.241 -3.427 RESID 5 (R): CB 27.218 27.218 30.063 -2.845 RESID 5 (R): H 8.058 8.058 8.094 -0.036 RESID 6 (R): N 122.689 122.689 125.773 -3.084 RESID 6 (R): HA 3.941 3.941 4.123 -0.182 RESID 6 (R): C 173.392 173.392 176.602 -3.210 RESID 6 (R): CA 52.265 52.265 56.567 -4.302 RESID 6 (R): CB 26.206 26.206 30.868 -4.662 RESID 6 (R): H 8.122 8.122 8.122 0.000 RESID 7 (W): N 120.901 120.901 125.112 -4.211 RESID 7 (W): HA 4.418 4.418 4.610 -0.192 RESID 7 (W): C 172.557 172.557 176.935 -4.378 RESID 7 (W): CA 54.521 54.521 56.244 -1.723 RESID 7 (W): CB 26.079 26.079 29.815 -3.736 RESID 7 (W): H 7.585 7.585 8.318 -0.733 RESID 8 (W): N 118.192 118.192 124.407 -6.215 RESID 8 (W): HA 4.451 4.451 4.608 -0.157 RESID 8 (W): C 171.456 171.456 175.611 -4.155 RESID 8 (W): CA 53.942 53.942 56.465 -2.523 RESID 8 (W): CB 25.510 25.510 29.054 -3.544 RESID 8 (W): H 6.811 6.811 8.630 -1.819 RESID 9 (V): N 122.005 122.005 123.490 -1.485 RESID 9 (V): HA 4.152 4.152 4.106 0.046 RESID 9 (V): C 170.671 170.671 174.069 -3.398 RESID 9 (V): CA 56.083 56.083 58.087 -2.004 RESID 9 (V): CB 29.180 29.180 31.647 -2.467 RESID 9 (V): H 6.949 6.949 7.908 -0.959 RESID 11 (P): CA 60.332 60.332 62.020 -1.688 RESID 11 (P): CB 29.383 29.383 32.637 -3.254 RESID 12 (D): N 119.443 119.443 120.548 -1.105 RESID 12 (D): HA 4.524 4.524 4.477 0.047 RESID 12 (D): C 174.215 174.215 176.471 -2.256 RESID 12 (D): CA 51.426 51.426 56.160 -4.734 RESID 12 (D): CB 37.279 37.279 41.730 -4.451 RESID 12 (D): H 8.241 8.241 8.713 -0.472 RESID 13 (D): N 119.369 119.369 114.858 4.511 RESID 13 (D): HA 4.580 4.580 4.615 -0.035 RESID 13 (D): C 175.379 175.379 175.744 -0.365 RESID 13 (D): CA 51.107 51.107 55.075 -3.968 RESID 13 (D): CB 37.342 37.342 41.271 -3.929 RESID 13 (D): H 7.980 7.980 8.135 -0.155 RESID 14 (E): N 121.036 121.036 119.229 1.807 RESID 14 (E): HA 4.160 4.160 4.429 -0.269 RESID 14 (E): C 173.633 173.633 175.752 -2.119 RESID 14 (E): CA 54.116 54.116 56.479 -2.363 RESID 14 (E): CB 26.206 26.206 30.928 -4.722 RESID 14 (E): H 8.197 8.197 8.123 0.074 RESID 15 (D): N 120.130 120.130 119.541 0.589 RESID 15 (D): HA 4.642 4.642 4.430 0.212 RESID 15 (D): C 173.595 173.595 175.406 -1.811 RESID 15 (D): CA 51.455 51.455 55.065 -3.610 RESID 15 (D): CB 37.469 37.469 41.413 -3.944 RESID 15 (D): H 8.308 8.308 8.339 -0.031 RESID 16 (C): N 118.700 118.700 120.322 -1.622 RESID 16 (C): HA 4.451 4.451 4.528 -0.077 RESID 16 (C): CA 55.736 55.736 58.822 -3.086 RESID 16 (C): CB 24.687 24.687 28.413 -3.726 RESID 16 (C): H 7.968 7.968 8.255 -0.287 RESID 17 (V): N 123.275 123.275 120.672 2.603 RESID 17 (V): HA 3.728 3.728 4.329 -0.601 RESID 17 (V): C 174.430 174.430 176.433 -2.003 RESID 17 (V): CA 62.504 62.504 63.466 -0.962 RESID 17 (V): CB 28.231 28.231 31.708 -3.477 RESID 17 (V): H 8.550 8.550 8.280 0.270 RESID 18 (S): N 116.499 116.499 113.561 2.938 RESID 18 (S): HA 3.822 3.822 4.115 -0.293 RESID 18 (S): CA 58.484 58.484 59.022 -0.538 RESID 18 (S): CB 59.109 59.109 63.283 -4.174 RESID 18 (S): H 8.447 8.447 8.067 0.380 RESID 19 (E): N 121.940 121.940 121.056 0.884 RESID 19 (E): HA 4.010 4.010 3.972 0.038 RESID 19 (E): C 175.544 175.544 178.489 -2.945 RESID 19 (E): CA 55.620 55.620 59.628 -4.008 RESID 19 (E): CB 25.447 25.447 29.541 -4.094 RESID 19 (E): H 7.686 7.686 8.856 -1.170 RESID 20 (K): N 119.855 119.855 120.126 -0.271 RESID 20 (K): HA 3.920 3.920 4.062 -0.142 RESID 20 (K): C 173.696 173.696 178.821 -5.125 RESID 20 (K): CA 56.054 56.054 59.243 -3.189 RESID 20 (K): CB 28.927 28.927 32.011 -3.084 RESID 20 (K): H 7.898 7.898 7.877 0.021 RESID 21 (L): N 119.542 119.542 120.303 -0.761 RESID 21 (L): HA 4.041 4.041 4.021 0.020 RESID 21 (L): CA 54.347 54.347 58.364 -4.017 RESID 21 (L): CB 38.418 38.418 42.152 -3.734 RESID 21 (L): H 8.056 8.056 7.921 0.135 RESID 22 (L): N 120.384 120.384 118.300 2.084 RESID 22 (L): HA 4.050 4.050 3.821 0.229 RESID 22 (L): CA 54.347 54.347 57.858 -3.511 RESID 22 (L): CB 37.912 37.912 41.225 -3.313 RESID 22 (L): H 8.097 8.097 8.083 0.014 RESID 23 (R): N 119.486 119.486 116.862 2.624 RESID 23 (R): HA 3.995 3.995 4.159 -0.164 RESID 23 (R): C 175.443 175.443 178.136 -2.693 RESID 23 (R): CA 55.822 55.822 57.624 -1.802 RESID 23 (R): CB 26.332 26.332 30.309 -3.977 RESID 23 (R): H 8.032 8.032 7.911 0.121 RESID 24 (K): N 119.009 119.009 118.060 0.949 RESID 24 (K): HA 4.140 4.140 4.108 0.032 RESID 24 (K): C 175.633 175.633 177.955 -2.322 RESID 24 (K): CA 54.723 54.723 58.502 -3.779 RESID 24 (K): CB 28.610 28.610 32.506 -3.896 RESID 24 (K): H 7.860 7.860 8.178 -0.318 RESID 25 (T): N 112.776 112.776 113.198 -0.422 RESID 25 (T): HA 4.005 4.005 4.090 -0.085 RESID 25 (T): C 172.646 172.646 174.037 -1.391 RESID 25 (T): CA 61.810 61.810 63.834 -2.024 RESID 25 (T): CB 65.753 65.753 69.423 -3.670 RESID 25 (T): H 7.867 7.867 8.326 -0.459 RESID 26 (R): N 119.996 119.996 117.693 2.303 RESID 26 (R): HA 4.147 4.147 4.639 -0.492 RESID 26 (R): C 174.278 174.278 174.865 -0.587 RESID 26 (R): CA 54.347 54.347 55.354 -1.007 RESID 26 (R): CB 27.028 27.028 30.792 -3.764 RESID 26 (R): H 7.765 7.765 8.339 -0.574 RESID 27 (E): N 118.067 118.067 120.105 -2.038 RESID 27 (E): HA 4.287 4.287 4.147 0.140 RESID 27 (E): C 173.582 173.582 176.932 -3.350 RESID 27 (E): CA 53.364 53.364 57.627 -4.263 RESID 27 (E): CB 26.206 26.206 29.521 -3.315 RESID 27 (E): H 7.764 7.764 8.643 -0.879 RESID 28 (S): N 115.900 115.900 117.861 -1.961 RESID 28 (S): HA 4.740 4.740 4.415 0.325 RESID 28 (S): C 170.481 170.481 173.213 -2.732 RESID 28 (S): CA 53.132 53.132 57.794 -4.662 RESID 28 (S): CB 60.624 60.624 63.118 -2.494 RESID 28 (S): H 7.630 7.630 8.038 -0.408 RESID 29 (P): HA 4.536 4.536 4.597 -0.061 RESID 29 (P): CA 60.291 60.291 62.427 -2.136 RESID 29 (P): CB 29.447 29.447 32.512 -3.065 RESID 30 (L): N 120.365 120.365 117.125 3.240 RESID 30 (L): HA 4.209 4.209 4.583 -0.374 RESID 30 (L): CA 52.756 52.756 57.285 -4.529 RESID 30 (L): CB 38.924 38.924 41.129 -2.204 RESID 30 (L): H 8.034 8.034 8.231 -0.197 RESID 31 (V): N 117.988 117.988 122.478 -4.490 RESID 31 (V): HA 4.233 4.233 3.765 0.468 RESID 31 (V): C 171.899 171.899 175.766 -3.867 RESID 31 (V): CA 57.587 57.587 68.035 -10.448 RESID 31 (V): CB 28.710 28.710 29.214 -0.504 RESID 31 (V): H 7.499 7.499 8.387 -0.888 RESID 32 (P): HA 4.537 4.537 4.322 0.215 RESID 32 (P): CA 60.096 60.096 65.957 -5.861 RESID 32 (P): CB 27.750 27.750 31.206 -3.456 RESID 33 (I): N 121.507 121.507 119.066 2.441 RESID 33 (I): HA 3.919 3.919 3.605 0.314 RESID 33 (I): C 173.025 173.025 178.369 -5.344 RESID 33 (I): CA 59.872 59.872 64.925 -5.053 RESID 33 (I): CB 34.495 34.495 37.564 -3.069 RESID 33 (I): H 7.982 7.982 7.517 0.465 RESID 34 (G): N 111.381 111.381 107.021 4.360 RESID 34 (G): C 172.987 172.987 175.770 -2.783 RESID 34 (G): CA 43.008 43.008 46.683 -3.675 RESID 34 (G): H 8.540 8.540 8.818 -0.278 RESID 35 (L): N 122.626 122.626 123.497 -0.871 RESID 35 (L): HA 4.249 4.249 3.903 0.346 RESID 35 (L): C 175.637 175.637 178.788 -3.151 RESID 35 (L): CA 54.232 54.232 57.543 -3.311 RESID 35 (L): CB 38.608 38.608 41.839 -3.231 RESID 35 (L): H 7.964 7.964 7.832 0.132 RESID 36 (G): N 106.708 106.708 105.833 0.875 RESID 36 (G): C 172.647 172.647 175.920 -3.273 RESID 36 (G): CA 44.426 44.426 47.195 -2.769 RESID 36 (G): H 8.521 8.521 8.885 -0.364 RESID 37 (G): N 108.586 108.586 109.161 -0.575 RESID 37 (G): C 173.291 173.291 175.891 -2.600 RESID 37 (G): CA 44.136 44.136 46.937 -2.801 RESID 37 (G): H 8.270 8.270 8.311 -0.041 RESID 38 (C): N 119.678 119.678 120.610 -0.932 RESID 38 (C): HA 4.244 4.244 4.326 -0.082 RESID 38 (C): C 174.215 174.215 176.247 -2.032 RESID 38 (C): CA 59.236 59.236 62.318 -3.082 RESID 38 (C): CB 23.359 23.359 28.052 -4.693 RESID 38 (C): H 7.836 7.836 7.937 -0.101 RESID 39 (L): N 120.798 120.798 122.001 -1.203 RESID 39 (L): HA 4.113 4.113 3.901 0.212 RESID 39 (L): C 175.506 175.506 179.250 -3.744 RESID 39 (L): CA 54.868 54.868 58.182 -3.314 RESID 39 (L): CB 37.849 37.849 41.117 -3.268 RESID 39 (L): H 7.999 7.999 8.224 -0.225 RESID 40 (V): N 118.510 118.510 118.083 0.427 RESID 40 (V): HA 3.596 3.596 3.633 -0.037 RESID 40 (V): C 174.544 174.544 177.810 -3.266 RESID 40 (V): CA 63.719 63.719 66.356 -2.637 RESID 40 (V): CB 27.914 27.914 31.834 -3.920 RESID 40 (V): H 7.803 7.803 8.011 -0.208 RESID 41 (V): N 119.131 119.131 119.993 -0.862 RESID 41 (V): HA 3.692 3.692 3.599 0.093 RESID 41 (V): C 175.924 175.924 177.950 -2.026 RESID 41 (V): CA 63.459 63.459 66.640 -3.181 RESID 41 (V): CB 28.041 28.041 31.006 -2.965 RESID 41 (V): H 7.624 7.624 7.790 -0.166 RESID 42 (A): N 122.172 122.172 121.249 0.923 RESID 42 (A): HA 4.105 4.105 3.889 0.216 RESID 42 (A): C 176.582 176.582 179.297 -2.715 RESID 42 (A): CA 52.265 52.265 55.321 -3.056 RESID 42 (A): CB 14.880 14.880 17.989 -3.109 RESID 42 (A): H 8.008 8.008 8.491 -0.483 RESID 43 (A): N 119.990 119.990 122.003 -2.013 RESID 43 (A): HA 3.991 3.991 4.081 -0.090 RESID 43 (A): C 176.455 176.455 179.428 -2.973 RESID 43 (A): CA 52.293 52.293 55.089 -2.796 RESID 43 (A): CB 14.880 14.880 18.146 -3.267 RESID 43 (A): H 8.400 8.400 7.934 0.466 RESID 44 (Y): N 118.221 118.221 120.556 -2.335 RESID 44 (Y): HA 4.219 4.219 4.256 -0.037 RESID 44 (Y): C 175.177 175.177 177.733 -2.556 RESID 44 (Y): CA 58.281 58.281 60.829 -2.548 RESID 44 (Y): CB 34.622 34.622 38.552 -3.930 RESID 44 (Y): H 8.345 8.345 8.162 0.183 RESID 45 (R): N 119.104 119.104 119.610 -0.506 RESID 45 (R): HA 3.833 3.833 3.703 0.130 RESID 45 (R): C 176.531 176.531 178.607 -2.076 RESID 45 (R): CA 56.430 56.430 59.550 -3.120 RESID 45 (R): CB 26.206 26.206 29.922 -3.716 RESID 45 (R): H 8.275 8.275 8.387 -0.112 RESID 46 (I): N 119.719 119.719 117.548 2.171 RESID 46 (I): HA 3.701 3.701 3.589 0.112 RESID 46 (I): C 174.873 174.873 177.771 -2.898 RESID 46 (I): CA 61.434 61.434 64.954 -3.520 RESID 46 (I): CB 33.862 33.862 37.037 -3.175 RESID 46 (I): H 8.119 8.119 8.037 0.082 RESID 47 (Y): N 121.419 121.419 120.540 0.879 RESID 47 (Y): HA 3.982 3.982 3.953 0.029 RESID 47 (Y): C 175.544 175.544 178.102 -2.558 RESID 47 (Y): CA 58.599 58.599 61.676 -3.077 RESID 47 (Y): CB 34.875 34.875 38.021 -3.146 RESID 47 (Y): H 8.383 8.383 7.928 0.455 RESID 48 (R): N 118.278 118.278 116.834 1.444 RESID 48 (R): HA 3.692 3.692 3.843 -0.151 RESID 48 (R): C 175.671 175.671 177.784 -2.113 RESID 48 (R): CA 54.955 54.955 58.846 -3.891 RESID 48 (R): CB 25.953 25.953 30.489 -4.536 RESID 48 (R): H 8.074 8.074 7.743 0.331 RESID 49 (L): N 120.350 120.350 118.977 1.373 RESID 49 (L): HA 4.148 4.148 3.945 0.203 RESID 49 (L): C 175.772 175.772 177.465 -1.693 RESID 49 (L): CA 53.508 53.508 57.753 -4.245 RESID 49 (L): CB 38.481 38.481 42.148 -3.667 RESID 49 (L): H 7.744 7.744 7.957 -0.213 RESID 50 (R): N 117.990 117.990 117.901 0.089 RESID 50 (R): HA 4.154 4.154 3.988 0.166 RESID 50 (R): C 174.139 174.139 175.358 -1.219 RESID 50 (R): CA 54.058 54.058 57.815 -3.757 RESID 50 (R): CB 26.206 26.206 30.656 -4.450 RESID 50 (R): H 7.686 7.686 8.079 -0.393 RESID 51 (S): N 115.124 115.124 113.917 1.207 RESID 51 (S): HA 4.274 4.274 4.236 0.038 RESID 51 (S): C 172.392 172.392 173.444 -1.052 RESID 51 (S): CA 56.112 56.112 58.728 -2.616 RESID 51 (S): CB 60.075 60.075 63.560 -3.485 RESID 51 (S): H 7.873 7.873 8.442 -0.569 RESID 52 (R): N 122.132 122.132 121.537 0.595 RESID 52 (R): HA 4.276 4.276 4.069 0.207 RESID 52 (R): C 174.316 174.316 176.607 -2.291 RESID 52 (R): CA 53.422 53.422 57.001 -3.579 RESID 52 (R): CB 26.332 26.332 30.570 -4.238 RESID 52 (R): H 7.923 7.923 8.427 -0.504 RESID 53 (G): N 108.907 108.907 113.417 -4.510 RESID 53 (G): C 171.405 171.405 173.451 -2.046 RESID 53 (G): CA 42.459 42.459 45.017 -2.558 RESID 53 (G): H 8.142 8.142 8.608 -0.466 RESID 54 (S): N 115.609 115.609 117.160 -1.551 RESID 54 (S): HA 4.470 4.470 4.561 -0.091 RESID 54 (S): C 172.367 172.367 173.129 -0.762 RESID 54 (S): CA 55.504 55.504 57.329 -1.825 RESID 54 (S): CB 60.537 60.537 65.021 -4.484 RESID 54 (S): H 8.042 8.042 8.175 -0.134 RESID 55 (T): N 117.148 117.148 117.213 -0.065 RESID 55 (T): HA 4.244 4.244 4.309 -0.065 RESID 55 (T): C 171.785 171.785 174.585 -2.800 RESID 55 (T): CA 59.612 59.612 64.249 -4.637 RESID 55 (T): CB 66.322 66.322 68.915 -2.593 RESID 55 (T): H 8.123 8.123 8.416 -0.293 RESID 56 (K): N 123.462 123.462 124.069 -0.607 RESID 56 (K): HA 4.244 4.244 4.002 0.242 RESID 56 (K): C 173.848 173.848 175.395 -1.547 RESID 56 (K): CA 53.566 53.566 57.410 -3.845 RESID 56 (K): CB 29.117 29.117 31.875 -2.758 RESID 56 (K): H 8.184 8.184 8.774 -0.590 RESID 57 (M): N 121.145 121.145 120.067 1.078 RESID 57 (M): HA 4.425 4.425 4.427 -0.002 RESID 57 (M): C 172.835 172.835 175.502 -2.667 RESID 57 (M): CA 52.930 52.930 56.085 -3.155 RESID 57 (M): CB 29.876 29.876 33.823 -3.947 RESID 57 (M): H 8.153 8.153 8.179 -0.026 RESID 58 (S): N 116.811 116.811 114.857 1.954 RESID 58 (S): HA 4.470 4.470 4.827 -0.357 RESID 58 (S): C 171.620 171.620 174.243 -2.623 RESID 58 (S): CA 55.041 55.041 57.883 -2.842 RESID 58 (S): CB 60.653 60.653 65.301 -4.648 RESID 58 (S): H 7.895 7.895 8.027 -0.132 RESID 59 (I): N 122.346 122.346 125.184 -2.838 RESID 59 (I): HA 3.990 3.990 4.224 -0.234 RESID 59 (I): C 173.127 173.127 173.951 -0.824 RESID 59 (I): CA 58.542 58.542 61.053 -2.511 RESID 59 (I): CB 34.938 34.938 37.257 -2.319 RESID 59 (I): H 8.110 8.110 8.639 -0.529 RESID 60 (H): N 121.006 121.006 119.666 1.340 RESID 60 (H): HA 4.014 4.014 4.892 -0.878 RESID 60 (H): C 172.443 172.443 173.623 -1.180 RESID 60 (H): CA 53.364 53.364 55.411 -2.047 RESID 60 (H): CB 25.510 25.510 29.883 -4.373 RESID 60 (H): H 8.235 8.235 7.722 0.513 RESID 61 (L): N 120.472 120.472 122.424 -1.952 RESID 61 (L): HA 4.189 4.189 4.466 -0.277 RESID 61 (L): CA 53.190 53.190 55.023 -1.833 RESID 61 (L): CB 38.864 38.864 42.724 -3.860 RESID 61 (L): H 8.045 8.045 8.194 -0.149 RESID 62 (I): N 117.281 117.281 121.899 -4.618 RESID 62 (I): HA 3.897 3.897 3.839 0.058 RESID 62 (I): CA 59.149 59.149 62.311 -3.162 RESID 62 (I): CB 34.432 34.432 36.559 -2.127 RESID 62 (I): H 7.555 7.555 8.371 -0.816 RESID 63 (H): N 119.488 119.488 120.871 -1.383 RESID 63 (H): HA 4.637 4.637 4.563 0.074 RESID 63 (H): CA 52.438 52.438 55.688 -3.250 RESID 63 (H): CB 25.130 25.130 30.438 -5.308 RESID 63 (H): H 8.179 8.179 8.411 -0.232 RESID 64 (T): N 112.132 112.132 115.505 -3.373 RESID 64 (T): HA 4.296 4.296 4.499 -0.203 RESID 64 (T): C 175.063 175.063 175.818 -0.755 RESID 64 (T): CA 58.802 58.802 61.437 -2.635 RESID 64 (T): CB 67.588 67.588 69.886 -2.298 RESID 64 (T): H 7.576 7.576 8.372 -0.796 RESID 65 (R): N 123.493 123.493 121.701 1.792 RESID 65 (R): HA 4.296 4.296 4.357 -0.061 RESID 65 (R): C 175.633 175.633 178.020 -2.387 RESID 65 (R): CA 55.331 55.331 58.472 -3.142 RESID 65 (R): CB 26.143 26.143 30.486 -4.343 RESID 65 (R): H 8.713 8.713 8.683 0.030 RESID 66 (V): N 117.974 117.974 118.635 -0.661 RESID 66 (V): HA 3.997 3.997 3.570 0.427 RESID 66 (V): C 174.215 174.215 177.361 -3.146 RESID 66 (V): CA 61.694 61.694 65.731 -4.037 RESID 66 (V): CB 28.041 28.041 30.741 -2.700 RESID 66 (V): H 7.987 7.987 8.040 -0.053 RESID 67 (A): N 123.016 123.016 121.493 1.523 RESID 67 (A): HA 4.000 4.000 4.016 -0.016 RESID 67 (A): C 175.367 175.367 179.044 -3.677 RESID 67 (A): CA 52.120 52.120 55.008 -2.888 RESID 67 (A): CB 14.753 14.753 18.152 -3.399 RESID 67 (A): H 7.645 7.645 8.060 -0.415 RESID 68 (A): N 120.682 120.682 121.527 -0.845 RESID 68 (A): HA 4.179 4.179 3.788 0.391 RESID 68 (A): C 178.354 178.354 179.391 -1.037 RESID 68 (A): CA 52.149 52.149 55.248 -3.099 RESID 68 (A): CB 14.753 14.753 17.859 -3.106 RESID 68 (A): H 7.931 7.931 7.654 0.277 RESID 69 (Q): N 119.129 119.129 119.297 -0.168 RESID 69 (Q): HA 4.276 4.276 3.836 0.440 RESID 69 (Q): C 175.430 175.430 178.211 -2.781 RESID 69 (Q): CA 55.273 55.273 58.783 -3.510 RESID 69 (Q): CB 25.130 25.130 28.521 -3.391 RESID 69 (Q): H 8.213 8.213 8.306 -0.093 RESID 70 (A): N 122.065 122.065 120.120 1.945 RESID 70 (A): HA 4.000 4.000 3.671 0.329 RESID 70 (A): C 176.734 176.734 178.567 -1.833 RESID 70 (A): CA 52.149 52.149 54.861 -2.712 RESID 70 (A): CB 14.753 14.753 17.530 -2.777 RESID 70 (A): H 8.397 8.397 8.082 0.315 RESID 71 (C): N 115.893 115.893 117.571 -1.678 RESID 71 (C): HA 4.053 4.053 4.096 -0.043 RESID 71 (C): C 173.696 173.696 176.592 -2.896 RESID 71 (C): CA 60.451 60.451 63.072 -2.621 RESID 71 (C): CB 23.485 23.485 27.390 -3.905 RESID 71 (C): H 8.169 8.169 7.644 0.525 RESID 72 (A): N 122.868 122.868 122.609 0.259 RESID 72 (A): HA 4.260 4.260 3.962 0.298 RESID 72 (A): C 177.886 177.886 179.698 -1.812 RESID 72 (A): CA 52.033 52.033 55.471 -3.438 RESID 72 (A): CB 14.753 14.753 17.900 -3.147 RESID 72 (A): H 7.742 7.742 8.144 -0.402 RESID 73 (V): N 118.066 118.066 117.760 0.306 RESID 73 (V): HA 3.776 3.776 3.570 0.206 RESID 73 (V): C 175.696 175.696 178.301 -2.605 RESID 73 (V): CA 62.649 62.649 67.000 -4.351 RESID 73 (V): CB 28.104 28.104 30.827 -2.723 RESID 73 (V): H 8.050 8.050 8.386 -0.336 RESID 74 (G): N 109.146 109.146 106.881 2.265 RESID 74 (G): C 171.962 171.962 175.781 -3.819 RESID 74 (G): CA 44.570 44.570 47.428 -2.858 RESID 74 (G): H 8.648 8.648 7.998 0.650 RESID 75 (A): N 123.035 123.035 125.427 -2.392 RESID 75 (A): HA 4.089 4.089 4.184 -0.095 RESID 75 (A): C 178.253 178.253 178.856 -0.603 RESID 75 (A): CA 52.438 52.438 54.427 -1.989 RESID 75 (A): CB 14.690 14.690 18.405 -3.715 RESID 75 (A): H 8.213 8.213 7.868 0.345 RESID 76 (I): N 120.121 120.121 120.316 -0.195 RESID 76 (I): HA 3.829 3.829 3.558 0.271 RESID 76 (I): C 176.506 176.506 177.614 -1.108 RESID 76 (I): CA 61.318 61.318 65.072 -3.754 RESID 76 (I): CB 34.368 34.368 38.225 -3.857 RESID 76 (I): H 7.523 7.523 7.968 -0.445 RESID 77 (M): N 120.468 120.468 118.376 2.092 RESID 77 (M): HA 4.116 4.116 3.993 0.123 RESID 77 (M): C 175.038 175.038 178.005 -2.967 RESID 77 (M): CA 56.314 56.314 59.700 -3.386 RESID 77 (M): CB 34.242 34.242 32.517 1.725 RESID 77 (M): H 8.239 8.239 8.355 -0.116 RESID 78 (L): N 119.389 119.389 119.226 0.163 RESID 78 (L): HA 3.964 3.964 3.855 0.109 RESID 78 (L): C 176.202 176.202 178.601 -2.399 RESID 78 (L): CA 54.868 54.868 58.695 -3.827 RESID 78 (L): CB 37.785 37.785 41.552 -3.767 RESID 78 (L): H 8.571 8.571 7.815 0.756 RESID 79 (G): N 105.857 105.857 106.057 -0.200 RESID 79 (G): C 173.861 173.861 175.544 -1.683 RESID 79 (G): CA 44.252 44.252 47.221 -2.969 RESID 79 (G): H 8.006 8.006 8.280 -0.274 RESID 80 (A): N 125.631 125.631 125.659 -0.028 RESID 80 (A): HA 4.295 4.295 3.893 0.402 RESID 80 (A): C 177.544 177.544 179.898 -2.354 RESID 80 (A): CA 52.004 52.004 55.159 -3.155 RESID 80 (A): CB 14.690 14.690 18.288 -3.598 RESID 80 (A): H 7.971 7.971 8.284 -0.313 RESID 81 (V): N 118.858 118.858 119.699 -0.841 RESID 81 (V): HA 3.740 3.740 3.513 0.227 RESID 81 (V): C 174.974 174.974 177.920 -2.946 RESID 81 (V): CA 63.314 63.314 67.307 -3.993 RESID 81 (V): CB 27.788 27.788 31.657 -3.869 RESID 81 (V): H 8.206 8.206 8.207 -0.001 RESID 82 (Y): N 121.151 121.151 119.581 1.570 RESID 82 (Y): HA 4.277 4.277 3.936 0.341 RESID 82 (Y): C 176.038 176.038 177.968 -1.930 RESID 82 (Y): CA 58.802 58.802 62.085 -3.283 RESID 82 (Y): CB 34.432 34.432 38.037 -3.605 RESID 82 (Y): H 8.614 8.614 8.877 -0.263 RESID 83 (T): N 118.253 118.253 114.891 3.362 RESID 83 (T): HA 4.340 4.340 3.899 0.441 RESID 83 (T): CA 63.980 63.980 66.520 -2.541 RESID 83 (T): CB 65.437 65.437 68.411 -2.974 RESID 83 (T): H 8.361 8.361 8.579 -0.218 RESID 84 (M): N 121.616 121.616 122.040 -0.424 RESID 84 (M): C 175.949 175.949 178.047 -2.098 RESID 84 (M): CA 56.603 56.603 58.960 -2.357 RESID 84 (M): CB 29.180 29.180 32.167 -2.987 RESID 84 (M): H 8.053 8.053 8.317 -0.264 RESID 85 (Y): N 120.690 120.690 119.836 0.854 RESID 85 (Y): HA 4.170 4.170 3.872 0.298 RESID 85 (Y): C 173.709 173.709 178.264 -4.555 RESID 85 (Y): CA 58.484 58.484 61.890 -3.406 RESID 85 (Y): CB 34.938 34.938 38.190 -3.252 RESID 85 (Y): H 8.543 8.543 8.423 0.120 RESID 86 (S): N 115.536 115.536 113.146 2.390 RESID 86 (S): HA 3.802 3.802 4.062 -0.260 RESID 86 (S): C 174.709 174.709 177.445 -2.736 RESID 86 (S): CA 58.542 58.542 61.959 -3.417 RESID 86 (S): CB 59.243 59.243 62.748 -3.505 RESID 86 (S): H 8.422 8.422 8.371 0.051 RESID 87 (D): N 121.132 121.132 122.351 -1.219 RESID 87 (D): HA 4.349 4.349 4.365 -0.016 RESID 87 (D): C 175.177 175.177 178.148 -2.971 RESID 87 (D): CA 53.769 53.769 57.151 -3.382 RESID 87 (D): CB 36.330 36.330 40.498 -4.168 RESID 87 (D): H 8.295 8.295 7.965 0.330 RESID 88 (Y): N 122.430 122.430 118.394 4.036 RESID 88 (Y): HA 4.116 4.116 4.098 0.018 RESID 88 (Y): C 174.772 174.772 175.989 -1.217 RESID 88 (Y): CA 58.542 58.542 60.714 -2.172 RESID 88 (Y): CB 35.128 35.128 38.594 -3.466 RESID 88 (Y): H 7.919 7.919 8.068 -0.149 RESID 89 (V): N 118.321 118.321 119.603 -1.282 RESID 89 (V): HA 3.426 3.426 3.885 -0.459 RESID 89 (V): C 176.101 176.101 176.224 -0.123 RESID 89 (V): CA 62.794 62.794 63.255 -0.461 RESID 89 (V): CB 27.851 27.851 32.119 -4.268 RESID 89 (V): H 8.121 8.121 7.512 0.609 RESID 90 (K): N 120.272 120.272 127.214 -6.942 RESID 90 (K): HA 4.009 4.009 4.259 -0.250 RESID 90 (K): C 176.126 176.126 175.849 0.277 RESID 90 (K): CA 55.851 55.851 56.360 -0.509 RESID 90 (K): CB 28.610 28.610 30.729 -2.119 RESID 90 (K): H 7.708 7.708 8.772 -1.064 RESID 91 (R): N 119.904 119.904 121.122 -1.218 RESID 91 (R): HA 4.028 4.028 4.427 -0.399 RESID 91 (R): C 175.544 175.544 174.541 1.003 RESID 91 (R): CA 55.186 55.186 56.261 -1.075 RESID 91 (R): CB 26.269 26.269 31.387 -5.118 RESID 91 (R): H 7.685 7.685 8.418 -0.733 RESID 92 (M): N 118.654 118.654 121.865 -3.211 RESID 92 (M): HA 4.248 4.248 4.562 -0.314 RESID 92 (M): C 174.810 174.810 173.873 0.937 RESID 92 (M): CA 53.508 53.508 55.630 -2.122 RESID 92 (M): CB 26.016 26.016 34.393 -8.377 RESID 92 (M): H 7.790 7.790 8.177 -0.387 RESID 93 (A): N 122.890 122.890 127.027 -4.137 RESID 93 (A): HA 4.211 4.211 4.560 -0.349 RESID 93 (A): C 175.633 175.633 175.904 -0.271 RESID 93 (A): CA 49.922 49.922 52.907 -2.985 RESID 93 (A): CB 15.259 15.259 19.380 -4.121 RESID 93 (A): H 7.648 7.648 8.433 -0.785 RESID 94 (Q): N 119.315 119.315 119.934 -0.619 RESID 94 (Q): HA 4.199 4.199 4.363 -0.164 RESID 94 (Q): C 173.676 173.676 173.801 -0.125 RESID 94 (Q): CA 53.364 53.364 56.574 -3.210 RESID 94 (Q): CB 25.890 25.890 30.055 -4.165 RESID 94 (Q): H 7.887 7.887 7.919 -0.032 RESID 95 (D): N 121.546 121.546 120.514 1.032 RESID 95 (D): HA 4.560 4.560 4.575 -0.015 RESID 95 (D): CA 51.484 51.484 54.452 -2.968 RESID 95 (D): CB 37.722 37.722 41.548 -3.826 RESID 95 (D): H 8.199 8.199 8.237 -0.038 RESID 96 (A): N 125.033 125.033 125.664 -0.631 RESID 96 (A): HA 4.255 4.255 4.197 0.058 RESID 96 (A): C 175.645 175.645 177.549 -1.904 RESID 96 (A): CA 49.777 49.777 53.471 -3.694 RESID 96 (A): CB 15.576 15.576 18.924 -3.348 RESID 96 (A): H 8.062 8.062 8.286 -0.224 RESID 97 (G): N 108.048 108.048 111.140 -3.092 RESID 97 (G): C 171.418 171.418 173.291 -1.873 RESID 97 (G): CA 42.140 42.140 44.255 -2.115 RESID 97 (G): H 8.196 8.196 7.818 0.378 RESID 98 (E): N 121.445 121.445 120.494 0.951 RESID 98 (E): HA 4.265 4.265 4.322 -0.057 RESID 98 (E): C 172.987 172.987 176.819 -3.832 RESID 98 (E): CA 53.277 53.277 56.789 -3.512 RESID 98 (E): CB 26.396 26.396 30.361 -3.965 RESID 98 (E): H 8.086 8.086 8.129 -0.043 N HA C CA CB H RESID 3 (A): -2.208 ----- -1.105 -2.808 -4.178 -0.223 RESID 4 (N): -0.239 -0.113 -3.133 -2.907 -3.484 0.124 RESID 5 (R): -2.264 0.132 -2.797 -3.427 -2.845 -0.036 RESID 6 (R): -3.084 -0.182 -3.210 -4.302 -4.662 0.000 RESID 7 (W): -4.211 -0.192 -4.378 -1.723 -3.736 -0.733 RESID 8 (W): -6.215 -0.157 -4.155 -2.523 -3.544 -1.819 RESID 9 (V): -1.485 0.046 -3.398 -2.004 -2.467 -0.959 RESID 11 (P): ----- ----- ----- -1.688 -3.254 ----- RESID 12 (D): -1.105 0.047 -2.256 -4.734 -4.451 -0.472 RESID 13 (D): 4.511 -0.035 -0.365 -3.968 -3.929 -0.155 RESID 14 (E): 1.807 -0.269 -2.119 -2.363 -4.722 0.074 RESID 15 (D): 0.589 0.212 -1.811 -3.610 -3.944 -0.031 RESID 16 (C): -1.622 -0.077 ----- -3.086 -3.726 -0.287 RESID 17 (V): 2.603 -0.601 -2.003 -0.962 -3.477 0.270 RESID 18 (S): 2.938 -0.293 ----- -0.538 -4.174 0.380 RESID 19 (E): 0.884 0.038 -2.945 -4.008 -4.094 -1.170 RESID 20 (K): -0.271 -0.142 -5.125 -3.189 -3.084 0.021 RESID 21 (L): -0.761 0.020 ----- -4.017 -3.734 0.135 RESID 22 (L): 2.084 0.229 ----- -3.511 -3.313 0.014 RESID 23 (R): 2.624 -0.164 -2.693 -1.802 -3.977 0.121 RESID 24 (K): 0.949 0.032 -2.322 -3.779 -3.896 -0.318 RESID 25 (T): -0.422 -0.085 -1.391 -2.024 -3.670 -0.459 RESID 26 (R): 2.303 -0.492 -0.587 -1.007 -3.764 -0.574 RESID 27 (E): -2.038 0.140 -3.350 -4.263 -3.315 -0.879 RESID 28 (S): -1.961 0.325 -2.732 -4.662 -2.494 -0.408 RESID 29 (P): ----- -0.061 ----- -2.136 -3.065 ----- RESID 30 (L): 3.240 -0.374 ----- -4.529 -2.204 -0.197 RESID 31 (V): -4.490 0.468 -3.867 -10.448 -0.504 -0.888 RESID 32 (P): ----- 0.215 ----- -5.861 -3.456 ----- RESID 33 (I): 2.441 0.314 -5.344 -5.053 -3.069 0.465 RESID 34 (G): 4.360 ----- -2.783 -3.675 ----- -0.278 RESID 35 (L): -0.871 0.346 -3.151 -3.311 -3.231 0.132 RESID 36 (G): 0.875 ----- -3.273 -2.769 ----- -0.364 RESID 37 (G): -0.575 ----- -2.600 -2.801 ----- -0.041 RESID 38 (C): -0.932 -0.082 -2.032 -3.082 -4.693 -0.101 RESID 39 (L): -1.203 0.212 -3.744 -3.314 -3.268 -0.225 RESID 40 (V): 0.427 -0.037 -3.266 -2.637 -3.920 -0.208 RESID 41 (V): -0.862 0.093 -2.026 -3.181 -2.965 -0.166 RESID 42 (A): 0.923 0.216 -2.715 -3.056 -3.109 -0.483 RESID 43 (A): -2.013 -0.090 -2.973 -2.796 -3.267 0.466 RESID 44 (Y): -2.335 -0.037 -2.556 -2.548 -3.930 0.183 RESID 45 (R): -0.506 0.130 -2.076 -3.120 -3.716 -0.112 RESID 46 (I): 2.171 0.112 -2.898 -3.520 -3.175 0.082 RESID 47 (Y): 0.879 0.029 -2.558 -3.077 -3.146 0.455 RESID 48 (R): 1.444 -0.151 -2.113 -3.891 -4.536 0.331 RESID 49 (L): 1.373 0.203 -1.693 -4.245 -3.667 -0.213 RESID 50 (R): 0.089 0.166 -1.219 -3.757 -4.450 -0.393 RESID 51 (S): 1.207 0.038 -1.052 -2.616 -3.485 -0.569 RESID 52 (R): 0.595 0.207 -2.291 -3.579 -4.238 -0.504 RESID 53 (G): -4.510 ----- -2.046 -2.558 ----- -0.466 RESID 54 (S): -1.551 -0.091 -0.762 -1.825 -4.484 -0.134 RESID 55 (T): -0.065 -0.065 -2.800 -4.637 -2.593 -0.293 RESID 56 (K): -0.607 0.242 -1.547 -3.845 -2.758 -0.590 RESID 57 (M): 1.078 -0.002 -2.667 -3.155 -3.947 -0.026 RESID 58 (S): 1.954 -0.357 -2.623 -2.842 -4.648 -0.132 RESID 59 (I): -2.838 -0.234 -0.824 -2.511 -2.319 -0.529 RESID 60 (H): 1.340 -0.878 -1.180 -2.047 -4.373 0.513 RESID 61 (L): -1.952 -0.277 ----- -1.833 -3.860 -0.149 RESID 62 (I): -4.618 0.058 ----- -3.162 -2.127 -0.816 RESID 63 (H): -1.383 0.074 ----- -3.250 -5.308 -0.232 RESID 64 (T): -3.373 -0.203 -0.755 -2.635 -2.298 -0.796 RESID 65 (R): 1.792 -0.061 -2.387 -3.142 -4.343 0.030 RESID 66 (V): -0.661 0.427 -3.146 -4.037 -2.700 -0.053 RESID 67 (A): 1.523 -0.016 -3.677 -2.888 -3.399 -0.415 RESID 68 (A): -0.845 0.391 -1.037 -3.099 -3.106 0.277 RESID 69 (Q): -0.168 0.440 -2.781 -3.510 -3.391 -0.093 RESID 70 (A): 1.945 0.329 -1.833 -2.712 -2.777 0.315 RESID 71 (C): -1.678 -0.043 -2.896 -2.621 -3.905 0.525 RESID 72 (A): 0.259 0.298 -1.812 -3.438 -3.147 -0.402 RESID 73 (V): 0.306 0.206 -2.605 -4.351 -2.723 -0.336 RESID 74 (G): 2.265 ----- -3.819 -2.858 ----- 0.650 RESID 75 (A): -2.392 -0.095 -0.603 -1.989 -3.715 0.345 RESID 76 (I): -0.195 0.271 -1.108 -3.754 -3.857 -0.445 RESID 77 (M): 2.092 0.123 -2.967 -3.386 1.725 -0.116 RESID 78 (L): 0.163 0.109 -2.399 -3.827 -3.767 0.756 RESID 79 (G): -0.200 ----- -1.683 -2.969 ----- -0.274 RESID 80 (A): -0.028 0.402 -2.354 -3.155 -3.598 -0.313 RESID 81 (V): -0.841 0.227 -2.946 -3.993 -3.869 -0.001 RESID 82 (Y): 1.570 0.341 -1.930 -3.283 -3.605 -0.263 RESID 83 (T): 3.362 0.441 ----- -2.541 -2.974 -0.218 RESID 84 (M): -0.424 ----- -2.098 -2.357 -2.987 -0.264 RESID 85 (Y): 0.854 0.298 -4.555 -3.406 -3.252 0.120 RESID 86 (S): 2.390 -0.260 -2.736 -3.417 -3.505 0.051 RESID 87 (D): -1.219 -0.016 -2.971 -3.382 -4.168 0.330 RESID 88 (Y): 4.036 0.018 -1.217 -2.172 -3.466 -0.149 RESID 89 (V): -1.282 -0.459 -0.123 -0.461 -4.268 0.609 RESID 90 (K): -6.942 -0.250 0.277 -0.509 -2.119 -1.064 RESID 91 (R): -1.218 -0.399 1.003 -1.075 -5.118 -0.733 RESID 92 (M): -3.211 -0.314 0.937 -2.122 -8.377 -0.387 RESID 93 (A): -4.137 -0.349 -0.271 -2.985 -4.121 -0.785 RESID 94 (Q): -0.619 -0.164 -0.125 -3.210 -4.165 -0.032 RESID 95 (D): 1.032 -0.015 ----- -2.968 -3.826 -0.038 RESID 96 (A): -0.631 0.058 -1.904 -3.694 -3.348 -0.224 RESID 97 (G): -3.092 ----- -1.873 -2.115 ----- 0.378 RESID 98 (E): 0.951 -0.057 -3.832 -3.512 -3.965 -0.043 DATA CS_STAT_INFO N RMS: 2.280 ppm Count: 93 Average Difference: 0.283 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 100 Average Difference: -0.023 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 2.560 ppm Count: 83 Average Difference: 2.247 +/- 1.235 ppm DATA CS_STAT_INFO CA RMS: 3.346 ppm Count: 96 Average Difference: 3.111 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 3.683 ppm Count: 89 Average Difference: 3.525 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 93 Average Difference: 0.178 +/- 0.432 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 115.554 0.680 RESID 2 (S): HA 4.828 4.828 5.035 -0.207 RESID 2 (S): C 171.696 171.696 173.944 -2.248 RESID 2 (S): CA 55.273 55.273 58.190 -2.917 RESID 2 (S): CB 60.624 60.624 64.460 -3.836 RESID 2 (S): H 7.958 7.958 8.663 -0.705 RESID 3 (A): N 125.895 125.895 124.367 1.528 RESID 3 (A): C 174.633 174.633 176.902 -2.269 RESID 3 (A): CA 49.719 49.719 53.496 -3.777 RESID 3 (A): CB 15.512 15.512 18.604 -3.092 RESID 3 (A): H 8.273 8.273 8.716 -0.443 RESID 4 (N): N 118.166 118.166 116.326 1.840 RESID 4 (N): HA 4.600 4.600 4.513 0.088 RESID 4 (N): C 172.089 172.089 174.332 -2.243 RESID 4 (N): CA 50.269 50.269 53.664 -3.395 RESID 4 (N): CB 35.571 35.571 38.485 -2.914 RESID 4 (N): H 8.307 8.307 8.298 0.009 RESID 5 (R): N 121.553 121.553 119.027 2.526 RESID 5 (R): HA 4.169 4.169 4.205 -0.036 RESID 5 (R): C 173.013 173.013 175.662 -2.649 RESID 5 (R): CA 52.814 52.814 56.705 -3.891 RESID 5 (R): CB 27.218 27.218 30.365 -3.147 RESID 5 (R): H 8.058 8.058 8.537 -0.479 RESID 6 (R): N 122.689 122.689 123.974 -1.285 RESID 6 (R): HA 3.941 3.941 4.522 -0.581 RESID 6 (R): C 173.392 173.392 175.952 -2.560 RESID 6 (R): CA 52.265 52.265 56.590 -4.325 RESID 6 (R): CB 26.206 26.206 31.235 -5.029 RESID 6 (R): H 8.122 8.122 8.770 -0.648 RESID 7 (W): N 120.901 120.901 120.766 0.135 RESID 7 (W): HA 4.418 4.418 4.509 -0.091 RESID 7 (W): C 172.557 172.557 175.212 -2.655 RESID 7 (W): CA 54.521 54.521 57.336 -2.815 RESID 7 (W): CB 26.079 26.079 29.227 -3.148 RESID 7 (W): H 7.585 7.585 8.193 -0.608 RESID 8 (W): N 118.192 118.192 125.739 -7.547 RESID 8 (W): HA 4.451 4.451 4.521 -0.070 RESID 8 (W): C 171.456 171.456 175.819 -4.363 RESID 8 (W): CA 53.942 53.942 58.376 -4.434 RESID 8 (W): CB 25.510 25.510 30.581 -5.071 RESID 8 (W): H 6.811 6.811 7.898 -1.087 RESID 9 (V): N 122.005 122.005 117.856 4.149 RESID 9 (V): HA 4.152 4.152 3.780 0.372 RESID 9 (V): C 170.671 170.671 173.589 -2.918 RESID 9 (V): CA 56.083 56.083 62.249 -6.166 RESID 9 (V): CB 29.180 29.180 29.904 -0.723 RESID 9 (V): H 6.949 6.949 7.749 -0.800 RESID 11 (P): CA 60.332 60.332 62.910 -2.578 RESID 11 (P): CB 29.383 29.383 32.477 -3.094 RESID 12 (D): N 119.443 119.443 122.945 -3.502 RESID 12 (D): HA 4.524 4.524 4.722 -0.198 RESID 12 (D): C 174.215 174.215 174.846 -0.631 RESID 12 (D): CA 51.426 51.426 54.547 -3.121 RESID 12 (D): CB 37.279 37.279 42.714 -5.435 RESID 12 (D): H 8.241 8.241 8.410 -0.169 RESID 13 (D): N 119.369 119.369 122.531 -3.162 RESID 13 (D): HA 4.580 4.580 4.570 0.010 RESID 13 (D): C 175.379 175.379 175.525 -0.146 RESID 13 (D): CA 51.107 51.107 54.931 -3.824 RESID 13 (D): CB 37.342 37.342 41.673 -4.331 RESID 13 (D): H 7.980 7.980 8.406 -0.426 RESID 14 (E): N 121.036 121.036 124.821 -3.785 RESID 14 (E): HA 4.160 4.160 4.330 -0.170 RESID 14 (E): C 173.633 173.633 175.387 -1.754 RESID 14 (E): CA 54.116 54.116 56.238 -2.122 RESID 14 (E): CB 26.206 26.206 29.687 -3.481 RESID 14 (E): H 8.197 8.197 8.461 -0.264 RESID 15 (D): N 120.130 120.130 122.191 -2.061 RESID 15 (D): HA 4.642 4.642 4.850 -0.208 RESID 15 (D): C 173.595 173.595 176.448 -2.853 RESID 15 (D): CA 51.455 51.455 53.167 -1.712 RESID 15 (D): CB 37.469 37.469 42.908 -5.439 RESID 15 (D): H 8.308 8.308 7.920 0.388 RESID 16 (C): N 118.700 118.700 122.043 -3.343 RESID 16 (C): HA 4.451 4.451 4.370 0.081 RESID 16 (C): CA 55.736 55.736 60.123 -4.387 RESID 16 (C): CB 24.687 24.687 27.948 -3.261 RESID 16 (C): H 7.968 7.968 8.739 -0.771 RESID 17 (V): N 123.275 123.275 117.497 5.778 RESID 17 (V): HA 3.728 3.728 4.074 -0.346 RESID 17 (V): C 174.430 174.430 175.394 -0.964 RESID 17 (V): CA 62.504 62.504 62.433 0.071 RESID 17 (V): CB 28.231 28.231 32.382 -4.151 RESID 17 (V): H 8.550 8.550 8.347 0.203 RESID 18 (S): N 116.499 116.499 112.924 3.575 RESID 18 (S): HA 3.822 3.822 4.101 -0.279 RESID 18 (S): CA 58.484 58.484 58.788 -0.304 RESID 18 (S): CB 59.109 59.109 63.785 -4.676 RESID 18 (S): H 8.447 8.447 8.051 0.396 RESID 19 (E): N 121.940 121.940 120.181 1.759 RESID 19 (E): HA 4.010 4.010 3.971 0.039 RESID 19 (E): C 175.544 175.544 178.517 -2.973 RESID 19 (E): CA 55.620 55.620 59.229 -3.609 RESID 19 (E): CB 25.447 25.447 29.534 -4.087 RESID 19 (E): H 7.686 7.686 8.879 -1.193 RESID 20 (K): N 119.855 119.855 120.964 -1.109 RESID 20 (K): HA 3.920 3.920 4.064 -0.144 RESID 20 (K): C 173.696 173.696 178.942 -5.246 RESID 20 (K): CA 56.054 56.054 59.255 -3.201 RESID 20 (K): CB 28.927 28.927 32.228 -3.301 RESID 20 (K): H 7.898 7.898 7.682 0.216 RESID 21 (L): N 119.542 119.542 121.449 -1.907 RESID 21 (L): HA 4.041 4.041 4.064 -0.023 RESID 21 (L): CA 54.347 54.347 57.654 -3.307 RESID 21 (L): CB 38.418 38.418 41.103 -2.685 RESID 21 (L): H 8.056 8.056 8.241 -0.185 RESID 22 (L): N 120.384 120.384 119.445 0.939 RESID 22 (L): HA 4.050 4.050 3.843 0.207 RESID 22 (L): CA 54.347 54.347 58.133 -3.786 RESID 22 (L): CB 37.912 37.912 41.105 -3.193 RESID 22 (L): H 8.097 8.097 8.556 -0.459 RESID 23 (R): N 119.486 119.486 117.257 2.229 RESID 23 (R): HA 3.995 3.995 4.006 -0.011 RESID 23 (R): C 175.443 175.443 178.268 -2.825 RESID 23 (R): CA 55.822 55.822 58.644 -2.822 RESID 23 (R): CB 26.332 26.332 30.518 -4.186 RESID 23 (R): H 8.032 8.032 7.903 0.129 RESID 24 (K): N 119.009 119.009 118.571 0.438 RESID 24 (K): HA 4.140 4.140 4.021 0.119 RESID 24 (K): C 175.633 175.633 177.665 -2.032 RESID 24 (K): CA 54.723 54.723 58.762 -4.039 RESID 24 (K): CB 28.610 28.610 32.592 -3.982 RESID 24 (K): H 7.860 7.860 7.892 -0.032 RESID 25 (T): N 112.776 112.776 116.890 -4.114 RESID 25 (T): HA 4.005 4.005 4.041 -0.036 RESID 25 (T): C 172.646 172.646 174.642 -1.996 RESID 25 (T): CA 61.810 61.810 63.679 -1.869 RESID 25 (T): CB 65.753 65.753 68.919 -3.166 RESID 25 (T): H 7.867 7.867 8.037 -0.170 RESID 26 (R): N 119.996 119.996 124.447 -4.451 RESID 26 (R): HA 4.147 4.147 4.150 -0.003 RESID 26 (R): C 174.278 174.278 176.778 -2.500 RESID 26 (R): CA 54.347 54.347 56.823 -2.476 RESID 26 (R): CB 27.028 27.028 30.897 -3.869 RESID 26 (R): H 7.765 7.765 8.300 -0.535 RESID 27 (E): N 118.067 118.067 119.926 -1.859 RESID 27 (E): HA 4.287 4.287 4.333 -0.046 RESID 27 (E): C 173.582 173.582 176.483 -2.901 RESID 27 (E): CA 53.364 53.364 56.412 -3.048 RESID 27 (E): CB 26.206 26.206 30.296 -4.090 RESID 27 (E): H 7.764 7.764 8.493 -0.729 RESID 28 (S): N 115.900 115.900 115.004 0.896 RESID 28 (S): HA 4.740 4.740 4.337 0.403 RESID 28 (S): C 170.481 170.481 172.606 -2.125 RESID 28 (S): CA 53.132 53.132 58.311 -5.179 RESID 28 (S): CB 60.624 60.624 63.015 -2.391 RESID 28 (S): H 7.630 7.630 8.563 -0.933 RESID 29 (P): HA 4.536 4.536 4.719 -0.183 RESID 29 (P): CA 60.291 60.291 62.711 -2.420 RESID 29 (P): CB 29.447 29.447 32.286 -2.839 RESID 30 (L): N 120.365 120.365 117.443 2.922 RESID 30 (L): HA 4.209 4.209 4.462 -0.253 RESID 30 (L): CA 52.756 52.756 56.754 -3.998 RESID 30 (L): CB 38.924 38.924 42.169 -3.245 RESID 30 (L): H 8.034 8.034 8.104 -0.070 RESID 31 (V): N 117.988 117.988 121.477 -3.489 RESID 31 (V): HA 4.233 4.233 3.814 0.419 RESID 31 (V): C 171.899 171.899 175.559 -3.660 RESID 31 (V): CA 57.587 57.587 67.518 -9.931 RESID 31 (V): CB 28.710 28.710 29.085 -0.375 RESID 31 (V): H 7.499 7.499 8.298 -0.799 RESID 32 (P): HA 4.537 4.537 4.368 0.169 RESID 32 (P): CA 60.096 60.096 65.685 -5.589 RESID 32 (P): CB 27.750 27.750 31.015 -3.265 RESID 33 (I): N 121.507 121.507 116.398 5.109 RESID 33 (I): HA 3.919 3.919 3.623 0.296 RESID 33 (I): C 173.025 173.025 177.987 -4.962 RESID 33 (I): CA 59.872 59.872 64.724 -4.852 RESID 33 (I): CB 34.495 34.495 36.879 -2.384 RESID 33 (I): H 7.982 7.982 8.152 -0.171 RESID 34 (G): N 111.381 111.381 107.824 3.557 RESID 34 (G): C 172.987 172.987 175.710 -2.723 RESID 34 (G): CA 43.008 43.008 46.867 -3.860 RESID 34 (G): H 8.540 8.540 8.554 -0.014 RESID 35 (L): N 122.626 122.626 123.216 -0.590 RESID 35 (L): HA 4.249 4.249 3.877 0.372 RESID 35 (L): C 175.637 175.637 178.805 -3.168 RESID 35 (L): CA 54.232 54.232 57.727 -3.495 RESID 35 (L): CB 38.608 38.608 41.760 -3.151 RESID 35 (L): H 7.964 7.964 7.735 0.229 RESID 36 (G): N 106.708 106.708 106.214 0.494 RESID 36 (G): C 172.647 172.647 176.069 -3.422 RESID 36 (G): CA 44.426 44.426 47.249 -2.823 RESID 36 (G): H 8.521 8.521 8.435 0.086 RESID 37 (G): N 108.586 108.586 108.852 -0.266 RESID 37 (G): C 173.291 173.291 175.782 -2.491 RESID 37 (G): CA 44.136 44.136 46.743 -2.607 RESID 37 (G): H 8.270 8.270 8.313 -0.043 RESID 38 (C): N 119.678 119.678 121.289 -1.611 RESID 38 (C): HA 4.244 4.244 4.233 0.011 RESID 38 (C): C 174.215 174.215 176.384 -2.169 RESID 38 (C): CA 59.236 59.236 62.484 -3.248 RESID 38 (C): CB 23.359 23.359 27.604 -4.245 RESID 38 (C): H 7.836 7.836 8.172 -0.336 RESID 39 (L): N 120.798 120.798 122.066 -1.268 RESID 39 (L): HA 4.113 4.113 4.018 0.095 RESID 39 (L): C 175.506 175.506 178.237 -2.731 RESID 39 (L): CA 54.868 54.868 58.163 -3.295 RESID 39 (L): CB 37.849 37.849 42.178 -4.329 RESID 39 (L): H 7.999 7.999 8.101 -0.102 RESID 40 (V): N 118.510 118.510 119.550 -1.040 RESID 40 (V): HA 3.596 3.596 3.658 -0.062 RESID 40 (V): C 174.544 174.544 177.696 -3.152 RESID 40 (V): CA 63.719 63.719 66.783 -3.064 RESID 40 (V): CB 27.914 27.914 31.748 -3.834 RESID 40 (V): H 7.803 7.803 8.005 -0.202 RESID 41 (V): N 119.131 119.131 119.936 -0.805 RESID 41 (V): HA 3.692 3.692 3.583 0.109 RESID 41 (V): C 175.924 175.924 177.628 -1.704 RESID 41 (V): CA 63.459 63.459 66.509 -3.050 RESID 41 (V): CB 28.041 28.041 31.715 -3.674 RESID 41 (V): H 7.624 7.624 8.234 -0.610 RESID 42 (A): N 122.172 122.172 121.703 0.469 RESID 42 (A): HA 4.105 4.105 3.990 0.115 RESID 42 (A): C 176.582 176.582 178.678 -2.096 RESID 42 (A): CA 52.265 52.265 55.636 -3.371 RESID 42 (A): CB 14.880 14.880 17.988 -3.108 RESID 42 (A): H 8.008 8.008 8.515 -0.507 RESID 43 (A): N 119.990 119.990 122.356 -2.366 RESID 43 (A): HA 3.991 3.991 4.114 -0.123 RESID 43 (A): C 176.455 176.455 179.406 -2.951 RESID 43 (A): CA 52.293 52.293 54.971 -2.678 RESID 43 (A): CB 14.880 14.880 18.056 -3.176 RESID 43 (A): H 8.400 8.400 7.367 1.033 RESID 44 (Y): N 118.221 118.221 120.418 -2.197 RESID 44 (Y): HA 4.219 4.219 4.318 -0.099 RESID 44 (Y): C 175.177 175.177 177.681 -2.504 RESID 44 (Y): CA 58.281 58.281 61.457 -3.176 RESID 44 (Y): CB 34.622 34.622 38.726 -4.104 RESID 44 (Y): H 8.345 8.345 8.706 -0.361 RESID 45 (R): N 119.104 119.104 120.549 -1.445 RESID 45 (R): HA 3.833 3.833 3.920 -0.087 RESID 45 (R): C 176.531 176.531 178.696 -2.165 RESID 45 (R): CA 56.430 56.430 59.761 -3.330 RESID 45 (R): CB 26.206 26.206 29.973 -3.767 RESID 45 (R): H 8.275 8.275 8.195 0.080 RESID 46 (I): N 119.719 119.719 120.290 -0.571 RESID 46 (I): HA 3.701 3.701 3.667 0.034 RESID 46 (I): C 174.873 174.873 177.971 -3.098 RESID 46 (I): CA 61.434 61.434 64.933 -3.499 RESID 46 (I): CB 33.862 33.862 36.920 -3.058 RESID 46 (I): H 8.119 8.119 8.535 -0.416 RESID 47 (Y): N 121.419 121.419 119.533 1.886 RESID 47 (Y): HA 3.982 3.982 4.071 -0.089 RESID 47 (Y): C 175.544 175.544 178.151 -2.607 RESID 47 (Y): CA 58.599 58.599 61.600 -3.001 RESID 47 (Y): CB 34.875 34.875 37.912 -3.037 RESID 47 (Y): H 8.383 8.383 7.969 0.414 RESID 48 (R): N 118.278 118.278 118.637 -0.359 RESID 48 (R): HA 3.692 3.692 3.836 -0.144 RESID 48 (R): C 175.671 175.671 178.095 -2.424 RESID 48 (R): CA 54.955 54.955 58.935 -3.980 RESID 48 (R): CB 25.953 25.953 30.140 -4.187 RESID 48 (R): H 8.074 8.074 7.922 0.152 RESID 49 (L): N 120.350 120.350 119.085 1.265 RESID 49 (L): HA 4.148 4.148 3.952 0.196 RESID 49 (L): C 175.772 175.772 177.770 -1.998 RESID 49 (L): CA 53.508 53.508 57.503 -3.995 RESID 49 (L): CB 38.481 38.481 41.648 -3.167 RESID 49 (L): H 7.744 7.744 8.125 -0.381 RESID 50 (R): N 117.990 117.990 119.569 -1.579 RESID 50 (R): HA 4.154 4.154 4.125 0.029 RESID 50 (R): C 174.139 174.139 174.872 -0.733 RESID 50 (R): CA 54.058 54.058 57.093 -3.035 RESID 50 (R): CB 26.206 26.206 30.650 -4.444 RESID 50 (R): H 7.686 7.686 7.925 -0.239 RESID 51 (S): N 115.124 115.124 115.268 -0.144 RESID 51 (S): HA 4.274 4.274 4.195 0.079 RESID 51 (S): C 172.392 172.392 173.600 -1.208 RESID 51 (S): CA 56.112 56.112 59.133 -3.021 RESID 51 (S): CB 60.075 60.075 63.281 -3.206 RESID 51 (S): H 7.873 7.873 8.559 -0.686 RESID 52 (R): N 122.132 122.132 126.789 -4.657 RESID 52 (R): HA 4.276 4.276 4.381 -0.105 RESID 52 (R): C 174.316 174.316 176.584 -2.268 RESID 52 (R): CA 53.422 53.422 55.375 -1.953 RESID 52 (R): CB 26.332 26.332 30.614 -4.282 RESID 52 (R): H 7.923 7.923 8.461 -0.538 RESID 53 (G): N 108.907 108.907 113.811 -4.904 RESID 53 (G): C 171.405 171.405 174.429 -3.024 RESID 53 (G): CA 42.459 42.459 45.813 -3.354 RESID 53 (G): H 8.142 8.142 8.658 -0.516 RESID 54 (S): N 115.609 115.609 116.630 -1.021 RESID 54 (S): HA 4.470 4.470 4.673 -0.203 RESID 54 (S): C 172.367 172.367 173.847 -1.480 RESID 54 (S): CA 55.504 55.504 58.528 -3.024 RESID 54 (S): CB 60.537 60.537 63.737 -3.200 RESID 54 (S): H 8.042 8.042 8.143 -0.101 RESID 55 (T): N 117.148 117.148 114.950 2.198 RESID 55 (T): HA 4.244 4.244 4.344 -0.100 RESID 55 (T): C 171.785 171.785 173.375 -1.590 RESID 55 (T): CA 59.612 59.612 63.089 -3.477 RESID 55 (T): CB 66.322 66.322 69.281 -2.958 RESID 55 (T): H 8.123 8.123 7.848 0.275 RESID 56 (K): N 123.462 123.462 121.613 1.849 RESID 56 (K): HA 4.244 4.244 3.957 0.287 RESID 56 (K): C 173.848 173.848 175.423 -1.575 RESID 56 (K): CA 53.566 53.566 57.180 -3.614 RESID 56 (K): CB 29.117 29.117 31.375 -2.257 RESID 56 (K): H 8.184 8.184 8.391 -0.207 RESID 57 (M): N 121.145 121.145 114.692 6.453 RESID 57 (M): HA 4.425 4.425 4.381 0.044 RESID 57 (M): C 172.835 172.835 175.021 -2.186 RESID 57 (M): CA 52.930 52.930 56.296 -3.366 RESID 57 (M): CB 29.876 29.876 33.301 -3.425 RESID 57 (M): H 8.153 8.153 8.373 -0.220 RESID 58 (S): N 116.811 116.811 115.862 0.949 RESID 58 (S): HA 4.470 4.470 4.691 -0.221 RESID 58 (S): C 171.620 171.620 173.722 -2.102 RESID 58 (S): CA 55.041 55.041 58.114 -3.073 RESID 58 (S): CB 60.653 60.653 64.410 -3.757 RESID 58 (S): H 7.895 7.895 7.599 0.296 RESID 59 (I): N 122.346 122.346 124.200 -1.854 RESID 59 (I): HA 3.990 3.990 3.726 0.264 RESID 59 (I): C 173.127 173.127 175.558 -2.431 RESID 59 (I): CA 58.542 58.542 62.278 -3.736 RESID 59 (I): CB 34.938 34.938 35.453 -0.515 RESID 59 (I): H 8.110 8.110 8.854 -0.744 RESID 60 (H): N 121.006 121.006 119.002 2.004 RESID 60 (H): HA 4.014 4.014 4.630 -0.616 RESID 60 (H): C 172.443 172.443 174.956 -2.513 RESID 60 (H): CA 53.364 53.364 57.063 -3.699 RESID 60 (H): CB 25.510 25.510 30.334 -4.824 RESID 60 (H): H 8.235 8.235 8.227 0.008 RESID 61 (L): N 120.472 120.472 120.872 -0.400 RESID 61 (L): HA 4.189 4.189 4.495 -0.306 RESID 61 (L): CA 53.190 53.190 53.756 -0.566 RESID 61 (L): CB 38.864 38.864 42.253 -3.389 RESID 61 (L): H 8.045 8.045 7.074 0.971 RESID 62 (I): N 117.281 117.281 114.485 2.796 RESID 62 (I): HA 3.897 3.897 3.847 0.050 RESID 62 (I): CA 59.149 59.149 62.067 -2.918 RESID 62 (I): CB 34.432 34.432 36.691 -2.259 RESID 62 (I): H 7.555 7.555 8.079 -0.524 RESID 63 (H): N 119.488 119.488 120.711 -1.223 RESID 63 (H): HA 4.637 4.637 4.724 -0.087 RESID 63 (H): CA 52.438 52.438 55.496 -3.058 RESID 63 (H): CB 25.130 25.130 29.730 -4.600 RESID 63 (H): H 8.179 8.179 8.018 0.161 RESID 64 (T): N 112.132 112.132 116.753 -4.621 RESID 64 (T): HA 4.296 4.296 4.416 -0.120 RESID 64 (T): C 175.063 175.063 174.593 0.470 RESID 64 (T): CA 58.802 58.802 62.064 -3.262 RESID 64 (T): CB 67.588 67.588 71.491 -3.903 RESID 64 (T): H 7.576 7.576 7.686 -0.110 RESID 65 (R): N 123.493 123.493 126.074 -2.581 RESID 65 (R): HA 4.296 4.296 4.025 0.271 RESID 65 (R): C 175.633 175.633 178.037 -2.404 RESID 65 (R): CA 55.331 55.331 59.409 -4.078 RESID 65 (R): CB 26.143 26.143 29.988 -3.845 RESID 65 (R): H 8.713 8.713 8.754 -0.041 RESID 66 (V): N 117.974 117.974 118.872 -0.898 RESID 66 (V): HA 3.997 3.997 3.658 0.339 RESID 66 (V): C 174.215 174.215 178.093 -3.878 RESID 66 (V): CA 61.694 61.694 66.763 -5.069 RESID 66 (V): CB 28.041 28.041 31.037 -2.996 RESID 66 (V): H 7.987 7.987 8.235 -0.248 RESID 67 (A): N 123.016 123.016 122.389 0.627 RESID 67 (A): HA 4.000 4.000 4.008 -0.008 RESID 67 (A): C 175.367 175.367 179.529 -4.162 RESID 67 (A): CA 52.120 52.120 55.219 -3.099 RESID 67 (A): CB 14.753 14.753 18.029 -3.276 RESID 67 (A): H 7.645 7.645 8.168 -0.523 RESID 68 (A): N 120.682 120.682 120.956 -0.274 RESID 68 (A): HA 4.179 4.179 3.725 0.454 RESID 68 (A): C 178.354 178.354 179.709 -1.355 RESID 68 (A): CA 52.149 52.149 55.232 -3.083 RESID 68 (A): CB 14.753 14.753 18.070 -3.317 RESID 68 (A): H 7.931 7.931 8.326 -0.395 RESID 69 (Q): N 119.129 119.129 119.206 -0.077 RESID 69 (Q): HA 4.276 4.276 3.812 0.464 RESID 69 (Q): C 175.430 175.430 178.531 -3.101 RESID 69 (Q): CA 55.273 55.273 58.926 -3.653 RESID 69 (Q): CB 25.130 25.130 28.552 -3.422 RESID 69 (Q): H 8.213 8.213 8.377 -0.164 RESID 70 (A): N 122.065 122.065 121.481 0.584 RESID 70 (A): HA 4.000 4.000 3.811 0.189 RESID 70 (A): C 176.734 176.734 179.195 -2.461 RESID 70 (A): CA 52.149 52.149 54.814 -2.665 RESID 70 (A): CB 14.753 14.753 17.836 -3.083 RESID 70 (A): H 8.397 8.397 8.413 -0.016 RESID 71 (C): N 115.893 115.893 116.342 -0.449 RESID 71 (C): HA 4.053 4.053 3.930 0.123 RESID 71 (C): C 173.696 173.696 176.873 -3.177 RESID 71 (C): CA 60.451 60.451 63.509 -3.058 RESID 71 (C): CB 23.485 23.485 27.677 -4.192 RESID 71 (C): H 8.169 8.169 8.020 0.149 RESID 72 (A): N 122.868 122.868 122.810 0.058 RESID 72 (A): HA 4.260 4.260 4.022 0.238 RESID 72 (A): C 177.886 177.886 178.900 -1.014 RESID 72 (A): CA 52.033 52.033 55.429 -3.396 RESID 72 (A): CB 14.753 14.753 18.055 -3.302 RESID 72 (A): H 7.742 7.742 8.159 -0.417 RESID 73 (V): N 118.066 118.066 116.156 1.910 RESID 73 (V): HA 3.776 3.776 3.591 0.185 RESID 73 (V): C 175.696 175.696 178.010 -2.314 RESID 73 (V): CA 62.649 62.649 66.319 -3.670 RESID 73 (V): CB 28.104 28.104 30.979 -2.875 RESID 73 (V): H 8.050 8.050 8.157 -0.107 RESID 74 (G): N 109.146 109.146 106.783 2.363 RESID 74 (G): C 171.962 171.962 175.157 -3.195 RESID 74 (G): CA 44.570 44.570 46.715 -2.145 RESID 74 (G): H 8.648 8.648 8.030 0.618 RESID 75 (A): N 123.035 123.035 125.483 -2.448 RESID 75 (A): HA 4.089 4.089 4.110 -0.021 RESID 75 (A): C 178.253 178.253 179.319 -1.066 RESID 75 (A): CA 52.438 52.438 54.682 -2.244 RESID 75 (A): CB 14.690 14.690 18.329 -3.639 RESID 75 (A): H 8.213 8.213 7.877 0.336 RESID 76 (I): N 120.121 120.121 119.645 0.476 RESID 76 (I): HA 3.829 3.829 3.631 0.198 RESID 76 (I): C 176.506 176.506 177.653 -1.147 RESID 76 (I): CA 61.318 61.318 64.766 -3.448 RESID 76 (I): CB 34.368 34.368 38.241 -3.873 RESID 76 (I): H 7.523 7.523 8.036 -0.513 RESID 77 (M): N 120.468 120.468 118.514 1.954 RESID 77 (M): HA 4.116 4.116 3.973 0.143 RESID 77 (M): C 175.038 175.038 178.288 -3.250 RESID 77 (M): CA 56.314 56.314 59.652 -3.338 RESID 77 (M): CB 34.242 34.242 32.326 1.916 RESID 77 (M): H 8.239 8.239 8.063 0.176 RESID 78 (L): N 119.389 119.389 119.606 -0.217 RESID 78 (L): HA 3.964 3.964 3.828 0.136 RESID 78 (L): C 176.202 176.202 178.648 -2.446 RESID 78 (L): CA 54.868 54.868 58.295 -3.427 RESID 78 (L): CB 37.785 37.785 41.691 -3.906 RESID 78 (L): H 8.571 8.571 8.329 0.242 RESID 79 (G): N 105.857 105.857 105.900 -0.043 RESID 79 (G): C 173.861 173.861 175.622 -1.761 RESID 79 (G): CA 44.252 44.252 47.507 -3.255 RESID 79 (G): H 8.006 8.006 8.191 -0.185 RESID 80 (A): N 125.631 125.631 124.955 0.676 RESID 80 (A): HA 4.295 4.295 3.924 0.371 RESID 80 (A): C 177.544 177.544 179.780 -2.236 RESID 80 (A): CA 52.004 52.004 55.170 -3.166 RESID 80 (A): CB 14.690 14.690 18.367 -3.677 RESID 80 (A): H 7.971 7.971 7.934 0.037 RESID 81 (V): N 118.858 118.858 119.630 -0.772 RESID 81 (V): HA 3.740 3.740 3.458 0.282 RESID 81 (V): C 174.974 174.974 177.903 -2.929 RESID 81 (V): CA 63.314 63.314 66.991 -3.677 RESID 81 (V): CB 27.788 27.788 31.541 -3.753 RESID 81 (V): H 8.206 8.206 8.279 -0.073 RESID 82 (Y): N 121.151 121.151 119.592 1.559 RESID 82 (Y): HA 4.277 4.277 4.040 0.237 RESID 82 (Y): C 176.038 176.038 178.392 -2.354 RESID 82 (Y): CA 58.802 58.802 62.018 -3.216 RESID 82 (Y): CB 34.432 34.432 38.189 -3.757 RESID 82 (Y): H 8.614 8.614 8.719 -0.105 RESID 83 (T): N 118.253 118.253 116.020 2.233 RESID 83 (T): HA 4.340 4.340 3.869 0.471 RESID 83 (T): CA 63.980 63.980 67.052 -3.072 RESID 83 (T): CB 65.437 65.437 68.835 -3.398 RESID 83 (T): H 8.361 8.361 8.443 -0.082 RESID 84 (M): N 121.616 121.616 122.084 -0.468 RESID 84 (M): C 175.949 175.949 177.938 -1.989 RESID 84 (M): CA 56.603 56.603 59.367 -2.764 RESID 84 (M): CB 29.180 29.180 32.439 -3.259 RESID 84 (M): H 8.053 8.053 8.592 -0.539 RESID 85 (Y): N 120.690 120.690 119.379 1.311 RESID 85 (Y): HA 4.170 4.170 4.094 0.076 RESID 85 (Y): C 173.709 173.709 177.501 -3.792 RESID 85 (Y): CA 58.484 58.484 61.428 -2.944 RESID 85 (Y): CB 34.938 34.938 38.342 -3.404 RESID 85 (Y): H 8.543 8.543 8.643 -0.100 RESID 86 (S): N 115.536 115.536 114.677 0.859 RESID 86 (S): HA 3.802 3.802 4.224 -0.422 RESID 86 (S): C 174.709 174.709 176.483 -1.774 RESID 86 (S): CA 58.542 58.542 61.742 -3.200 RESID 86 (S): CB 59.243 59.243 63.219 -3.977 RESID 86 (S): H 8.422 8.422 8.103 0.319 RESID 87 (D): N 121.132 121.132 122.843 -1.711 RESID 87 (D): HA 4.349 4.349 4.329 0.020 RESID 87 (D): C 175.177 175.177 177.847 -2.670 RESID 87 (D): CA 53.769 53.769 56.745 -2.976 RESID 87 (D): CB 36.330 36.330 40.824 -4.494 RESID 87 (D): H 8.295 8.295 8.319 -0.024 RESID 88 (Y): N 122.430 122.430 118.850 3.580 RESID 88 (Y): HA 4.116 4.116 4.130 -0.014 RESID 88 (Y): C 174.772 174.772 176.695 -1.923 RESID 88 (Y): CA 58.542 58.542 60.154 -1.612 RESID 88 (Y): CB 35.128 35.128 38.336 -3.208 RESID 88 (Y): H 7.919 7.919 8.033 -0.114 RESID 89 (V): N 118.321 118.321 120.326 -2.005 RESID 89 (V): HA 3.426 3.426 3.185 0.241 RESID 89 (V): C 176.101 176.101 176.022 0.079 RESID 89 (V): CA 62.794 62.794 65.885 -3.091 RESID 89 (V): CB 27.851 27.851 31.391 -3.540 RESID 89 (V): H 8.121 8.121 7.712 0.409 RESID 90 (K): N 120.272 120.272 116.965 3.307 RESID 90 (K): HA 4.009 4.009 3.913 0.096 RESID 90 (K): C 176.126 176.126 176.209 -0.083 RESID 90 (K): CA 55.851 55.851 57.410 -1.559 RESID 90 (K): CB 28.610 28.610 31.055 -2.445 RESID 90 (K): H 7.708 7.708 8.337 -0.629 RESID 91 (R): N 119.904 119.904 118.910 0.994 RESID 91 (R): HA 4.028 4.028 4.372 -0.344 RESID 91 (R): C 175.544 175.544 175.599 -0.055 RESID 91 (R): CA 55.186 55.186 56.385 -1.199 RESID 91 (R): CB 26.269 26.269 31.718 -5.449 RESID 91 (R): H 7.685 7.685 8.208 -0.523 RESID 92 (M): N 118.654 118.654 118.284 0.370 RESID 92 (M): HA 4.248 4.248 4.608 -0.360 RESID 92 (M): C 174.810 174.810 174.231 0.579 RESID 92 (M): CA 53.508 53.508 55.228 -1.720 RESID 92 (M): CB 26.016 26.016 35.457 -9.441 RESID 92 (M): H 7.790 7.790 7.738 0.052 RESID 93 (A): N 122.890 122.890 125.660 -2.770 RESID 93 (A): HA 4.211 4.211 4.512 -0.301 RESID 93 (A): C 175.633 175.633 177.210 -1.577 RESID 93 (A): CA 49.922 49.922 52.806 -2.884 RESID 93 (A): CB 15.259 15.259 20.319 -5.060 RESID 93 (A): H 7.648 7.648 8.690 -1.042 RESID 94 (Q): N 119.315 119.315 117.457 1.858 RESID 94 (Q): HA 4.199 4.199 4.358 -0.159 RESID 94 (Q): C 173.676 173.676 174.348 -0.672 RESID 94 (Q): CA 53.364 53.364 55.733 -2.369 RESID 94 (Q): CB 25.890 25.890 30.128 -4.237 RESID 94 (Q): H 7.887 7.887 8.199 -0.312 RESID 95 (D): N 121.546 121.546 120.936 0.610 RESID 95 (D): HA 4.560 4.560 4.453 0.107 RESID 95 (D): CA 51.484 51.484 54.468 -2.984 RESID 95 (D): CB 37.722 37.722 40.619 -2.897 RESID 95 (D): H 8.199 8.199 8.288 -0.089 RESID 96 (A): N 125.033 125.033 123.623 1.410 RESID 96 (A): HA 4.255 4.255 4.621 -0.366 RESID 96 (A): C 175.645 175.645 177.792 -2.147 RESID 96 (A): CA 49.777 49.777 51.692 -1.915 RESID 96 (A): CB 15.576 15.576 18.878 -3.303 RESID 96 (A): H 8.062 8.062 8.261 -0.199 RESID 97 (G): N 108.048 108.048 109.501 -1.453 RESID 97 (G): C 171.418 171.418 174.365 -2.947 RESID 97 (G): CA 42.140 42.140 45.189 -3.049 RESID 97 (G): H 8.196 8.196 8.663 -0.467 RESID 98 (E): N 121.445 121.445 118.762 2.683 RESID 98 (E): HA 4.265 4.265 4.092 0.173 RESID 98 (E): C 172.987 172.987 175.889 -2.902 RESID 98 (E): CA 53.277 53.277 56.130 -2.853 RESID 98 (E): CB 26.396 26.396 30.168 -3.772 RESID 98 (E): H 8.086 8.086 8.056 0.030 N HA C CA CB H RESID 3 (A): 1.528 ----- -2.269 -3.777 -3.092 -0.443 RESID 4 (N): 1.840 0.088 -2.243 -3.395 -2.914 0.009 RESID 5 (R): 2.526 -0.036 -2.649 -3.891 -3.147 -0.479 RESID 6 (R): -1.285 -0.581 -2.560 -4.325 -5.029 -0.648 RESID 7 (W): 0.135 -0.091 -2.655 -2.815 -3.148 -0.608 RESID 8 (W): -7.547 -0.070 -4.363 -4.434 -5.071 -1.087 RESID 9 (V): 4.149 0.372 -2.918 -6.166 -0.723 -0.800 RESID 11 (P): ----- ----- ----- -2.578 -3.094 ----- RESID 12 (D): -3.502 -0.198 -0.631 -3.121 -5.435 -0.169 RESID 13 (D): -3.162 0.010 -0.146 -3.824 -4.331 -0.426 RESID 14 (E): -3.785 -0.170 -1.754 -2.122 -3.481 -0.264 RESID 15 (D): -2.061 -0.208 -2.853 -1.712 -5.439 0.388 RESID 16 (C): -3.343 0.081 ----- -4.387 -3.261 -0.771 RESID 17 (V): 5.778 -0.346 -0.964 0.071 -4.151 0.203 RESID 18 (S): 3.575 -0.279 ----- -0.304 -4.676 0.396 RESID 19 (E): 1.759 0.039 -2.973 -3.609 -4.087 -1.193 RESID 20 (K): -1.109 -0.144 -5.246 -3.201 -3.301 0.216 RESID 21 (L): -1.907 -0.023 ----- -3.307 -2.685 -0.185 RESID 22 (L): 0.939 0.207 ----- -3.786 -3.193 -0.459 RESID 23 (R): 2.229 -0.011 -2.825 -2.822 -4.186 0.129 RESID 24 (K): 0.438 0.119 -2.032 -4.039 -3.982 -0.032 RESID 25 (T): -4.114 -0.036 -1.996 -1.869 -3.166 -0.170 RESID 26 (R): -4.451 -0.003 -2.500 -2.476 -3.869 -0.535 RESID 27 (E): -1.859 -0.046 -2.901 -3.048 -4.090 -0.729 RESID 28 (S): 0.896 0.403 -2.125 -5.179 -2.391 -0.933 RESID 29 (P): ----- -0.183 ----- -2.420 -2.839 ----- RESID 30 (L): 2.922 -0.253 ----- -3.998 -3.245 -0.070 RESID 31 (V): -3.489 0.419 -3.660 -9.931 -0.375 -0.799 RESID 32 (P): ----- 0.169 ----- -5.589 -3.265 ----- RESID 33 (I): 5.109 0.296 -4.962 -4.852 -2.384 -0.171 RESID 34 (G): 3.557 ----- -2.723 -3.860 ----- -0.014 RESID 35 (L): -0.590 0.372 -3.168 -3.495 -3.151 0.229 RESID 36 (G): 0.494 ----- -3.422 -2.823 ----- 0.086 RESID 37 (G): -0.266 ----- -2.491 -2.607 ----- -0.043 RESID 38 (C): -1.611 0.011 -2.169 -3.248 -4.245 -0.336 RESID 39 (L): -1.268 0.095 -2.731 -3.295 -4.329 -0.102 RESID 40 (V): -1.040 -0.062 -3.152 -3.064 -3.834 -0.202 RESID 41 (V): -0.805 0.109 -1.704 -3.050 -3.674 -0.610 RESID 42 (A): 0.469 0.115 -2.096 -3.371 -3.108 -0.507 RESID 43 (A): -2.366 -0.123 -2.951 -2.678 -3.176 1.033 RESID 44 (Y): -2.197 -0.099 -2.504 -3.176 -4.104 -0.361 RESID 45 (R): -1.445 -0.087 -2.165 -3.330 -3.767 0.080 RESID 46 (I): -0.571 0.034 -3.098 -3.499 -3.058 -0.416 RESID 47 (Y): 1.886 -0.089 -2.607 -3.001 -3.037 0.414 RESID 48 (R): -0.359 -0.144 -2.424 -3.980 -4.187 0.152 RESID 49 (L): 1.265 0.196 -1.998 -3.995 -3.167 -0.381 RESID 50 (R): -1.579 0.029 -0.733 -3.035 -4.444 -0.239 RESID 51 (S): -0.144 0.079 -1.208 -3.021 -3.206 -0.686 RESID 52 (R): -4.657 -0.105 -2.268 -1.953 -4.282 -0.538 RESID 53 (G): -4.904 ----- -3.024 -3.354 ----- -0.516 RESID 54 (S): -1.021 -0.203 -1.480 -3.024 -3.200 -0.101 RESID 55 (T): 2.198 -0.100 -1.590 -3.477 -2.958 0.275 RESID 56 (K): 1.849 0.287 -1.575 -3.614 -2.257 -0.207 RESID 57 (M): 6.453 0.044 -2.186 -3.366 -3.425 -0.220 RESID 58 (S): 0.949 -0.221 -2.102 -3.073 -3.757 0.296 RESID 59 (I): -1.854 0.264 -2.431 -3.736 -0.515 -0.744 RESID 60 (H): 2.004 -0.616 -2.513 -3.699 -4.824 0.008 RESID 61 (L): -0.400 -0.306 ----- -0.566 -3.389 0.971 RESID 62 (I): 2.796 0.050 ----- -2.918 -2.259 -0.524 RESID 63 (H): -1.223 -0.087 ----- -3.058 -4.600 0.161 RESID 64 (T): -4.621 -0.120 0.470 -3.262 -3.903 -0.110 RESID 65 (R): -2.581 0.271 -2.404 -4.078 -3.845 -0.041 RESID 66 (V): -0.898 0.339 -3.878 -5.069 -2.996 -0.248 RESID 67 (A): 0.627 -0.008 -4.162 -3.099 -3.276 -0.523 RESID 68 (A): -0.274 0.454 -1.355 -3.083 -3.317 -0.395 RESID 69 (Q): -0.077 0.464 -3.101 -3.653 -3.422 -0.164 RESID 70 (A): 0.584 0.189 -2.461 -2.665 -3.083 -0.016 RESID 71 (C): -0.449 0.123 -3.177 -3.058 -4.192 0.149 RESID 72 (A): 0.058 0.238 -1.014 -3.396 -3.302 -0.417 RESID 73 (V): 1.910 0.185 -2.314 -3.670 -2.875 -0.107 RESID 74 (G): 2.363 ----- -3.195 -2.145 ----- 0.618 RESID 75 (A): -2.448 -0.021 -1.066 -2.244 -3.639 0.336 RESID 76 (I): 0.476 0.198 -1.147 -3.448 -3.873 -0.513 RESID 77 (M): 1.954 0.143 -3.250 -3.338 1.916 0.176 RESID 78 (L): -0.217 0.136 -2.446 -3.427 -3.906 0.242 RESID 79 (G): -0.043 ----- -1.761 -3.255 ----- -0.185 RESID 80 (A): 0.676 0.371 -2.236 -3.166 -3.677 0.037 RESID 81 (V): -0.772 0.282 -2.929 -3.677 -3.753 -0.073 RESID 82 (Y): 1.559 0.237 -2.354 -3.216 -3.757 -0.105 RESID 83 (T): 2.233 0.471 ----- -3.072 -3.398 -0.082 RESID 84 (M): -0.468 ----- -1.989 -2.764 -3.259 -0.539 RESID 85 (Y): 1.311 0.076 -3.792 -2.944 -3.404 -0.100 RESID 86 (S): 0.859 -0.422 -1.774 -3.200 -3.977 0.319 RESID 87 (D): -1.711 0.020 -2.670 -2.976 -4.494 -0.024 RESID 88 (Y): 3.580 -0.014 -1.923 -1.612 -3.208 -0.114 RESID 89 (V): -2.005 0.241 0.079 -3.091 -3.540 0.409 RESID 90 (K): 3.307 0.096 -0.083 -1.559 -2.445 -0.629 RESID 91 (R): 0.994 -0.344 -0.055 -1.199 -5.449 -0.523 RESID 92 (M): 0.370 -0.360 0.579 -1.720 -9.441 0.052 RESID 93 (A): -2.770 -0.301 -1.577 -2.884 -5.060 -1.042 RESID 94 (Q): 1.858 -0.159 -0.672 -2.369 -4.237 -0.312 RESID 95 (D): 0.610 0.107 ----- -2.984 -2.897 -0.089 RESID 96 (A): 1.410 -0.366 -2.147 -1.915 -3.303 -0.199 RESID 97 (G): -1.453 ----- -2.947 -3.049 ----- -0.467 RESID 98 (E): 2.683 0.173 -2.902 -2.853 -3.772 0.030 DATA CS_STAT_INFO N RMS: 2.449 ppm Count: 93 Average Difference: 0.031 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 100 Average Difference: -0.050 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 2.509 ppm Count: 83 Average Difference: 2.261 +/- 1.094 ppm DATA CS_STAT_INFO CA RMS: 3.412 ppm Count: 96 Average Difference: 3.201 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 3.744 ppm Count: 89 Average Difference: 3.535 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 93 Average Difference: 0.194 +/- 0.410 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.311 -0.077 RESID 2 (S): HA 4.828 4.828 4.289 0.539 RESID 2 (S): C 171.696 171.696 173.843 -2.147 RESID 2 (S): CA 55.273 55.273 58.270 -2.997 RESID 2 (S): CB 60.624 60.624 63.968 -3.344 RESID 2 (S): H 7.958 7.958 8.383 -0.425 RESID 3 (A): N 125.895 125.895 124.939 0.956 RESID 3 (A): C 174.633 174.633 176.184 -1.551 RESID 3 (A): CA 49.719 49.719 52.228 -2.509 RESID 3 (A): CB 15.512 15.512 18.332 -2.820 RESID 3 (A): H 8.273 8.273 8.402 -0.129 RESID 4 (N): N 118.166 118.166 121.096 -2.930 RESID 4 (N): HA 4.600 4.600 4.785 -0.185 RESID 4 (N): C 172.089 172.089 173.746 -1.657 RESID 4 (N): CA 50.269 50.269 53.697 -3.428 RESID 4 (N): CB 35.571 35.571 40.365 -4.794 RESID 4 (N): H 8.307 8.307 8.071 0.236 RESID 5 (R): N 121.553 121.553 122.404 -0.851 RESID 5 (R): HA 4.169 4.169 4.678 -0.509 RESID 5 (R): C 173.013 173.013 175.135 -2.122 RESID 5 (R): CA 52.814 52.814 56.191 -3.377 RESID 5 (R): CB 27.218 27.218 31.305 -4.087 RESID 5 (R): H 8.058 8.058 8.491 -0.433 RESID 6 (R): N 122.689 122.689 124.182 -1.493 RESID 6 (R): HA 3.941 3.941 4.543 -0.602 RESID 6 (R): C 173.392 173.392 174.548 -1.156 RESID 6 (R): CA 52.265 52.265 56.499 -4.234 RESID 6 (R): CB 26.206 26.206 31.395 -5.189 RESID 6 (R): H 8.122 8.122 8.710 -0.588 RESID 7 (W): N 120.901 120.901 125.310 -4.409 RESID 7 (W): HA 4.418 4.418 5.128 -0.710 RESID 7 (W): C 172.557 172.557 174.449 -1.892 RESID 7 (W): CA 54.521 54.521 56.662 -2.141 RESID 7 (W): CB 26.079 26.079 28.818 -2.739 RESID 7 (W): H 7.585 7.585 8.620 -1.035 RESID 8 (W): N 118.192 118.192 123.725 -5.533 RESID 8 (W): HA 4.451 4.451 4.688 -0.237 RESID 8 (W): C 171.456 171.456 176.749 -5.293 RESID 8 (W): CA 53.942 53.942 59.280 -5.338 RESID 8 (W): CB 25.510 25.510 29.759 -4.249 RESID 8 (W): H 6.811 6.811 8.065 -1.254 RESID 9 (V): N 122.005 122.005 119.617 2.388 RESID 9 (V): HA 4.152 4.152 4.198 -0.046 RESID 9 (V): C 170.671 170.671 173.994 -3.323 RESID 9 (V): CA 56.083 56.083 60.743 -4.660 RESID 9 (V): CB 29.180 29.180 31.209 -2.029 RESID 9 (V): H 6.949 6.949 7.866 -0.917 RESID 11 (P): CA 60.332 60.332 62.469 -2.137 RESID 11 (P): CB 29.383 29.383 32.524 -3.141 RESID 12 (D): N 119.443 119.443 119.101 0.342 RESID 12 (D): HA 4.524 4.524 4.788 -0.264 RESID 12 (D): C 174.215 174.215 175.184 -0.969 RESID 12 (D): CA 51.426 51.426 53.486 -2.060 RESID 12 (D): CB 37.279 37.279 42.016 -4.737 RESID 12 (D): H 8.241 8.241 8.315 -0.074 RESID 13 (D): N 119.369 119.369 121.622 -2.253 RESID 13 (D): HA 4.580 4.580 4.690 -0.110 RESID 13 (D): C 175.379 175.379 175.571 -0.192 RESID 13 (D): CA 51.107 51.107 54.147 -3.040 RESID 13 (D): CB 37.342 37.342 41.642 -4.300 RESID 13 (D): H 7.980 7.980 8.650 -0.670 RESID 14 (E): N 121.036 121.036 120.008 1.028 RESID 14 (E): HA 4.160 4.160 4.190 -0.030 RESID 14 (E): C 173.633 173.633 174.629 -0.996 RESID 14 (E): CA 54.116 54.116 57.246 -3.130 RESID 14 (E): CB 26.206 26.206 29.232 -3.026 RESID 14 (E): H 8.197 8.197 8.504 -0.307 RESID 15 (D): N 120.130 120.130 117.892 2.238 RESID 15 (D): HA 4.642 4.642 4.760 -0.118 RESID 15 (D): C 173.595 173.595 175.638 -2.043 RESID 15 (D): CA 51.455 51.455 53.517 -2.062 RESID 15 (D): CB 37.469 37.469 42.287 -4.818 RESID 15 (D): H 8.308 8.308 8.057 0.251 RESID 16 (C): N 118.700 118.700 118.064 0.636 RESID 16 (C): HA 4.451 4.451 4.832 -0.381 RESID 16 (C): CA 55.736 55.736 58.879 -3.143 RESID 16 (C): CB 24.687 24.687 29.920 -5.233 RESID 16 (C): H 7.968 7.968 8.512 -0.544 RESID 17 (V): N 123.275 123.275 115.215 8.060 RESID 17 (V): HA 3.728 3.728 4.455 -0.727 RESID 17 (V): C 174.430 174.430 174.897 -0.467 RESID 17 (V): CA 62.504 62.504 61.544 0.960 RESID 17 (V): CB 28.231 28.231 33.296 -5.065 RESID 17 (V): H 8.550 8.550 7.864 0.686 RESID 18 (S): N 116.499 116.499 114.759 1.740 RESID 18 (S): HA 3.822 3.822 4.029 -0.207 RESID 18 (S): CA 58.484 58.484 59.062 -0.578 RESID 18 (S): CB 59.109 59.109 63.102 -3.993 RESID 18 (S): H 8.447 8.447 7.984 0.463 RESID 19 (E): N 121.940 121.940 119.872 2.068 RESID 19 (E): HA 4.010 4.010 3.981 0.029 RESID 19 (E): C 175.544 175.544 178.402 -2.858 RESID 19 (E): CA 55.620 55.620 59.175 -3.555 RESID 19 (E): CB 25.447 25.447 29.175 -3.728 RESID 19 (E): H 7.686 7.686 8.849 -1.163 RESID 20 (K): N 119.855 119.855 121.203 -1.348 RESID 20 (K): HA 3.920 3.920 4.039 -0.119 RESID 20 (K): C 173.696 173.696 178.526 -4.830 RESID 20 (K): CA 56.054 56.054 59.211 -3.157 RESID 20 (K): CB 28.927 28.927 32.605 -3.678 RESID 20 (K): H 7.898 7.898 7.536 0.362 RESID 21 (L): N 119.542 119.542 121.044 -1.502 RESID 21 (L): HA 4.041 4.041 4.133 -0.092 RESID 21 (L): CA 54.347 54.347 57.081 -2.734 RESID 21 (L): CB 38.418 38.418 40.946 -2.527 RESID 21 (L): H 8.056 8.056 8.344 -0.288 RESID 22 (L): N 120.384 120.384 121.151 -0.767 RESID 22 (L): HA 4.050 4.050 3.854 0.196 RESID 22 (L): CA 54.347 54.347 58.593 -4.246 RESID 22 (L): CB 37.912 37.912 41.918 -4.006 RESID 22 (L): H 8.097 8.097 8.405 -0.308 RESID 23 (R): N 119.486 119.486 118.016 1.470 RESID 23 (R): HA 3.995 3.995 4.027 -0.032 RESID 23 (R): C 175.443 175.443 178.195 -2.752 RESID 23 (R): CA 55.822 55.822 58.044 -2.221 RESID 23 (R): CB 26.332 26.332 30.241 -3.909 RESID 23 (R): H 8.032 8.032 7.907 0.125 RESID 24 (K): N 119.009 119.009 118.266 0.743 RESID 24 (K): HA 4.140 4.140 4.040 0.100 RESID 24 (K): C 175.633 175.633 177.628 -1.995 RESID 24 (K): CA 54.723 54.723 58.572 -3.849 RESID 24 (K): CB 28.610 28.610 32.609 -3.999 RESID 24 (K): H 7.860 7.860 7.946 -0.086 RESID 25 (T): N 112.776 112.776 117.179 -4.403 RESID 25 (T): HA 4.005 4.005 4.074 -0.069 RESID 25 (T): C 172.646 172.646 174.223 -1.577 RESID 25 (T): CA 61.810 61.810 64.289 -2.479 RESID 25 (T): CB 65.753 65.753 68.769 -3.016 RESID 25 (T): H 7.867 7.867 7.868 -0.001 RESID 26 (R): N 119.996 119.996 124.780 -4.784 RESID 26 (R): HA 4.147 4.147 4.141 0.006 RESID 26 (R): C 174.278 174.278 176.832 -2.554 RESID 26 (R): CA 54.347 54.347 56.769 -2.421 RESID 26 (R): CB 27.028 27.028 30.819 -3.791 RESID 26 (R): H 7.765 7.765 8.066 -0.301 RESID 27 (E): N 118.067 118.067 119.611 -1.544 RESID 27 (E): HA 4.287 4.287 4.579 -0.292 RESID 27 (E): C 173.582 173.582 175.144 -1.562 RESID 27 (E): CA 53.364 53.364 56.318 -2.954 RESID 27 (E): CB 26.206 26.206 29.430 -3.224 RESID 27 (E): H 7.764 7.764 8.497 -0.733 RESID 28 (S): N 115.900 115.900 116.502 -0.602 RESID 28 (S): HA 4.740 4.740 5.027 -0.287 RESID 28 (S): C 170.481 170.481 172.565 -2.084 RESID 28 (S): CA 53.132 53.132 56.291 -3.159 RESID 28 (S): CB 60.624 60.624 64.047 -3.423 RESID 28 (S): H 7.630 7.630 8.045 -0.415 RESID 29 (P): HA 4.536 4.536 4.576 -0.040 RESID 29 (P): CA 60.291 60.291 62.454 -2.163 RESID 29 (P): CB 29.447 29.447 32.567 -3.120 RESID 30 (L): N 120.365 120.365 121.404 -1.039 RESID 30 (L): HA 4.209 4.209 4.363 -0.154 RESID 30 (L): CA 52.756 52.756 56.168 -3.412 RESID 30 (L): CB 38.924 38.924 42.283 -3.359 RESID 30 (L): H 8.034 8.034 8.221 -0.187 RESID 31 (V): N 117.988 117.988 121.550 -3.562 RESID 31 (V): HA 4.233 4.233 3.855 0.378 RESID 31 (V): C 171.899 171.899 175.771 -3.872 RESID 31 (V): CA 57.587 57.587 68.028 -10.441 RESID 31 (V): CB 28.710 28.710 29.014 -0.304 RESID 31 (V): H 7.499 7.499 8.413 -0.914 RESID 32 (P): HA 4.537 4.537 4.375 0.162 RESID 32 (P): CA 60.096 60.096 65.627 -5.532 RESID 32 (P): CB 27.750 27.750 31.227 -3.477 RESID 33 (I): N 121.507 121.507 118.674 2.833 RESID 33 (I): HA 3.919 3.919 3.690 0.229 RESID 33 (I): C 173.025 173.025 178.525 -5.500 RESID 33 (I): CA 59.872 59.872 64.218 -4.346 RESID 33 (I): CB 34.495 34.495 36.984 -2.489 RESID 33 (I): H 7.982 7.982 8.043 -0.061 RESID 34 (G): N 111.381 111.381 107.832 3.549 RESID 34 (G): C 172.987 172.987 176.252 -3.265 RESID 34 (G): CA 43.008 43.008 46.916 -3.908 RESID 34 (G): H 8.540 8.540 8.595 -0.055 RESID 35 (L): N 122.626 122.626 123.732 -1.106 RESID 35 (L): HA 4.249 4.249 4.035 0.214 RESID 35 (L): C 175.637 175.637 179.382 -3.745 RESID 35 (L): CA 54.232 54.232 58.473 -4.241 RESID 35 (L): CB 38.608 38.608 41.727 -3.119 RESID 35 (L): H 7.964 7.964 7.829 0.135 RESID 36 (G): N 106.708 106.708 106.078 0.630 RESID 36 (G): C 172.647 172.647 176.230 -3.583 RESID 36 (G): CA 44.426 44.426 47.313 -2.887 RESID 36 (G): H 8.521 8.521 8.593 -0.072 RESID 37 (G): N 108.586 108.586 108.525 0.061 RESID 37 (G): C 173.291 173.291 176.259 -2.968 RESID 37 (G): CA 44.136 44.136 46.882 -2.746 RESID 37 (G): H 8.270 8.270 8.363 -0.093 RESID 38 (C): N 119.678 119.678 121.407 -1.729 RESID 38 (C): HA 4.244 4.244 4.433 -0.189 RESID 38 (C): C 174.215 174.215 176.645 -2.430 RESID 38 (C): CA 59.236 59.236 62.151 -2.915 RESID 38 (C): CB 23.359 23.359 27.070 -3.711 RESID 38 (C): H 7.836 7.836 8.096 -0.260 RESID 39 (L): N 120.798 120.798 122.311 -1.513 RESID 39 (L): HA 4.113 4.113 4.101 0.012 RESID 39 (L): C 175.506 175.506 178.718 -3.212 RESID 39 (L): CA 54.868 54.868 58.255 -3.387 RESID 39 (L): CB 37.849 37.849 42.139 -4.290 RESID 39 (L): H 7.999 7.999 8.098 -0.099 RESID 40 (V): N 118.510 118.510 119.198 -0.688 RESID 40 (V): HA 3.596 3.596 3.637 -0.041 RESID 40 (V): C 174.544 174.544 177.546 -3.002 RESID 40 (V): CA 63.719 63.719 67.198 -3.479 RESID 40 (V): CB 27.914 27.914 31.637 -3.723 RESID 40 (V): H 7.803 7.803 8.052 -0.249 RESID 41 (V): N 119.131 119.131 117.693 1.438 RESID 41 (V): HA 3.692 3.692 3.509 0.183 RESID 41 (V): C 175.924 175.924 177.699 -1.775 RESID 41 (V): CA 63.459 63.459 66.578 -3.119 RESID 41 (V): CB 28.041 28.041 31.073 -3.032 RESID 41 (V): H 7.624 7.624 8.031 -0.407 RESID 42 (A): N 122.172 122.172 121.247 0.925 RESID 42 (A): HA 4.105 4.105 4.040 0.065 RESID 42 (A): C 176.582 176.582 179.098 -2.516 RESID 42 (A): CA 52.265 52.265 55.126 -2.861 RESID 42 (A): CB 14.880 14.880 17.882 -3.002 RESID 42 (A): H 8.008 8.008 8.543 -0.535 RESID 43 (A): N 119.990 119.990 122.678 -2.688 RESID 43 (A): HA 3.991 3.991 4.102 -0.111 RESID 43 (A): C 176.455 176.455 179.827 -3.372 RESID 43 (A): CA 52.293 52.293 55.052 -2.759 RESID 43 (A): CB 14.880 14.880 18.185 -3.305 RESID 43 (A): H 8.400 8.400 7.725 0.675 RESID 44 (Y): N 118.221 118.221 118.622 -0.401 RESID 44 (Y): HA 4.219 4.219 4.107 0.112 RESID 44 (Y): C 175.177 175.177 178.017 -2.840 RESID 44 (Y): CA 58.281 58.281 61.702 -3.421 RESID 44 (Y): CB 34.622 34.622 37.951 -3.329 RESID 44 (Y): H 8.345 8.345 8.574 -0.229 RESID 45 (R): N 119.104 119.104 120.325 -1.221 RESID 45 (R): HA 3.833 3.833 4.034 -0.201 RESID 45 (R): C 176.531 176.531 178.825 -2.294 RESID 45 (R): CA 56.430 56.430 59.774 -3.344 RESID 45 (R): CB 26.206 26.206 30.161 -3.955 RESID 45 (R): H 8.275 8.275 8.139 0.136 RESID 46 (I): N 119.719 119.719 119.965 -0.246 RESID 46 (I): HA 3.701 3.701 3.817 -0.116 RESID 46 (I): C 174.873 174.873 177.796 -2.923 RESID 46 (I): CA 61.434 61.434 63.655 -2.221 RESID 46 (I): CB 33.862 33.862 36.991 -3.129 RESID 46 (I): H 8.119 8.119 8.384 -0.265 RESID 47 (Y): N 121.419 121.419 121.175 0.244 RESID 47 (Y): HA 3.982 3.982 3.989 -0.007 RESID 47 (Y): C 175.544 175.544 177.255 -1.711 RESID 47 (Y): CA 58.599 58.599 61.913 -3.314 RESID 47 (Y): CB 34.875 34.875 38.214 -3.339 RESID 47 (Y): H 8.383 8.383 8.256 0.127 RESID 48 (R): N 118.278 118.278 117.113 1.165 RESID 48 (R): HA 3.692 3.692 4.022 -0.330 RESID 48 (R): C 175.671 175.671 178.003 -2.332 RESID 48 (R): CA 54.955 54.955 58.523 -3.568 RESID 48 (R): CB 25.953 25.953 30.460 -4.507 RESID 48 (R): H 8.074 8.074 7.979 0.095 RESID 49 (L): N 120.350 120.350 119.144 1.206 RESID 49 (L): HA 4.148 4.148 3.981 0.167 RESID 49 (L): C 175.772 175.772 177.939 -2.167 RESID 49 (L): CA 53.508 53.508 57.822 -4.314 RESID 49 (L): CB 38.481 38.481 42.323 -3.842 RESID 49 (L): H 7.744 7.744 8.211 -0.467 RESID 50 (R): N 117.990 117.990 119.266 -1.276 RESID 50 (R): HA 4.154 4.154 4.178 -0.024 RESID 50 (R): C 174.139 174.139 174.808 -0.669 RESID 50 (R): CA 54.058 54.058 57.461 -3.403 RESID 50 (R): CB 26.206 26.206 30.362 -4.156 RESID 50 (R): H 7.686 7.686 7.968 -0.281 RESID 51 (S): N 115.124 115.124 115.997 -0.873 RESID 51 (S): HA 4.274 4.274 4.522 -0.248 RESID 51 (S): C 172.392 172.392 173.802 -1.410 RESID 51 (S): CA 56.112 56.112 57.337 -1.225 RESID 51 (S): CB 60.075 60.075 64.793 -4.718 RESID 51 (S): H 7.873 7.873 8.384 -0.511 RESID 52 (R): N 122.132 122.132 122.994 -0.862 RESID 52 (R): HA 4.276 4.276 4.611 -0.335 RESID 52 (R): C 174.316 174.316 175.500 -1.184 RESID 52 (R): CA 53.422 53.422 56.473 -3.051 RESID 52 (R): CB 26.332 26.332 29.799 -3.467 RESID 52 (R): H 7.923 7.923 8.735 -0.812 RESID 53 (G): N 108.907 108.907 108.524 0.383 RESID 53 (G): C 171.405 171.405 174.091 -2.686 RESID 53 (G): CA 42.459 42.459 45.731 -3.272 RESID 53 (G): H 8.142 8.142 8.160 -0.018 RESID 54 (S): N 115.609 115.609 112.041 3.568 RESID 54 (S): HA 4.470 4.470 4.566 -0.096 RESID 54 (S): C 172.367 172.367 174.348 -1.981 RESID 54 (S): CA 55.504 55.504 58.548 -3.044 RESID 54 (S): CB 60.537 60.537 63.716 -3.179 RESID 54 (S): H 8.042 8.042 8.417 -0.375 RESID 55 (T): N 117.148 117.148 115.393 1.755 RESID 55 (T): HA 4.244 4.244 4.450 -0.206 RESID 55 (T): C 171.785 171.785 173.812 -2.027 RESID 55 (T): CA 59.612 59.612 62.621 -3.009 RESID 55 (T): CB 66.322 66.322 69.833 -3.511 RESID 55 (T): H 8.123 8.123 7.730 0.393 RESID 56 (K): N 123.462 123.462 124.854 -1.392 RESID 56 (K): HA 4.244 4.244 4.353 -0.109 RESID 56 (K): C 173.848 173.848 175.815 -1.967 RESID 56 (K): CA 53.566 53.566 56.422 -2.856 RESID 56 (K): CB 29.117 29.117 31.908 -2.791 RESID 56 (K): H 8.184 8.184 8.322 -0.138 RESID 57 (M): N 121.145 121.145 121.415 -0.270 RESID 57 (M): HA 4.425 4.425 4.619 -0.194 RESID 57 (M): C 172.835 172.835 174.999 -2.164 RESID 57 (M): CA 52.930 52.930 54.641 -1.711 RESID 57 (M): CB 29.876 29.876 34.156 -4.280 RESID 57 (M): H 8.153 8.153 8.256 -0.103 RESID 58 (S): N 116.811 116.811 114.081 2.730 RESID 58 (S): HA 4.470 4.470 4.213 0.257 RESID 58 (S): C 171.620 171.620 173.694 -2.074 RESID 58 (S): CA 55.041 55.041 58.918 -3.877 RESID 58 (S): CB 60.653 60.653 63.565 -2.912 RESID 58 (S): H 7.895 7.895 8.282 -0.387 RESID 59 (I): N 122.346 122.346 123.502 -1.156 RESID 59 (I): HA 3.990 3.990 4.243 -0.253 RESID 59 (I): C 173.127 173.127 175.616 -2.489 RESID 59 (I): CA 58.542 58.542 60.805 -2.263 RESID 59 (I): CB 34.938 34.938 38.745 -3.807 RESID 59 (I): H 8.110 8.110 8.113 -0.003 RESID 60 (H): N 121.006 121.006 124.144 -3.138 RESID 60 (H): HA 4.014 4.014 4.231 -0.217 RESID 60 (H): C 172.443 172.443 173.507 -1.064 RESID 60 (H): CA 53.364 53.364 56.488 -3.124 RESID 60 (H): CB 25.510 25.510 28.925 -3.415 RESID 60 (H): H 8.235 8.235 8.564 -0.329 RESID 61 (L): N 120.472 120.472 120.057 0.415 RESID 61 (L): HA 4.189 4.189 4.379 -0.190 RESID 61 (L): CA 53.190 53.190 53.878 -0.688 RESID 61 (L): CB 38.864 38.864 45.783 -6.919 RESID 61 (L): H 8.045 8.045 7.909 0.136 RESID 62 (I): N 117.281 117.281 119.120 -1.839 RESID 62 (I): HA 3.897 3.897 3.892 0.005 RESID 62 (I): CA 59.149 59.149 62.052 -2.903 RESID 62 (I): CB 34.432 34.432 38.395 -3.963 RESID 62 (I): H 7.555 7.555 8.257 -0.702 RESID 63 (H): N 119.488 119.488 116.809 2.679 RESID 63 (H): HA 4.637 4.637 4.360 0.277 RESID 63 (H): CA 52.438 52.438 57.296 -4.858 RESID 63 (H): CB 25.130 25.130 28.083 -2.953 RESID 63 (H): H 8.179 8.179 8.554 -0.375 RESID 64 (T): N 112.132 112.132 110.765 1.367 RESID 64 (T): HA 4.296 4.296 4.180 0.116 RESID 64 (T): C 175.063 175.063 175.454 -0.391 RESID 64 (T): CA 58.802 58.802 62.734 -3.932 RESID 64 (T): CB 67.588 67.588 70.022 -2.433 RESID 64 (T): H 7.576 7.576 7.935 -0.359 RESID 65 (R): N 123.493 123.493 118.550 4.943 RESID 65 (R): HA 4.296 4.296 4.406 -0.110 RESID 65 (R): C 175.633 175.633 177.393 -1.760 RESID 65 (R): CA 55.331 55.331 57.492 -2.161 RESID 65 (R): CB 26.143 26.143 30.694 -4.551 RESID 65 (R): H 8.713 8.713 7.767 0.946 RESID 66 (V): N 117.974 117.974 120.969 -2.995 RESID 66 (V): HA 3.997 3.997 3.723 0.274 RESID 66 (V): C 174.215 174.215 177.064 -2.849 RESID 66 (V): CA 61.694 61.694 66.349 -4.655 RESID 66 (V): CB 28.041 28.041 31.785 -3.744 RESID 66 (V): H 7.987 7.987 8.145 -0.158 RESID 67 (A): N 123.016 123.016 121.539 1.477 RESID 67 (A): HA 4.000 4.000 3.982 0.018 RESID 67 (A): C 175.367 175.367 179.216 -3.849 RESID 67 (A): CA 52.120 52.120 55.444 -3.324 RESID 67 (A): CB 14.753 14.753 17.909 -3.156 RESID 67 (A): H 7.645 7.645 8.385 -0.740 RESID 68 (A): N 120.682 120.682 120.481 0.201 RESID 68 (A): HA 4.179 4.179 3.919 0.260 RESID 68 (A): C 178.354 178.354 179.939 -1.585 RESID 68 (A): CA 52.149 52.149 55.106 -2.957 RESID 68 (A): CB 14.753 14.753 18.041 -3.288 RESID 68 (A): H 7.931 7.931 8.046 -0.115 RESID 69 (Q): N 119.129 119.129 119.364 -0.235 RESID 69 (Q): HA 4.276 4.276 3.945 0.331 RESID 69 (Q): C 175.430 175.430 178.439 -3.009 RESID 69 (Q): CA 55.273 55.273 58.990 -3.717 RESID 69 (Q): CB 25.130 25.130 28.423 -3.293 RESID 69 (Q): H 8.213 8.213 8.077 0.136 RESID 70 (A): N 122.065 122.065 121.967 0.098 RESID 70 (A): HA 4.000 4.000 3.923 0.077 RESID 70 (A): C 176.734 176.734 179.480 -2.746 RESID 70 (A): CA 52.149 52.149 54.973 -2.824 RESID 70 (A): CB 14.753 14.753 18.085 -3.332 RESID 70 (A): H 8.397 8.397 8.684 -0.287 RESID 71 (C): N 115.893 115.893 116.768 -0.875 RESID 71 (C): HA 4.053 4.053 4.178 -0.125 RESID 71 (C): C 173.696 173.696 177.183 -3.487 RESID 71 (C): CA 60.451 60.451 62.590 -2.139 RESID 71 (C): CB 23.485 23.485 26.835 -3.350 RESID 71 (C): H 8.169 8.169 7.976 0.193 RESID 72 (A): N 122.868 122.868 123.743 -0.875 RESID 72 (A): HA 4.260 4.260 4.070 0.190 RESID 72 (A): C 177.886 177.886 179.387 -1.501 RESID 72 (A): CA 52.033 52.033 55.479 -3.446 RESID 72 (A): CB 14.753 14.753 18.125 -3.372 RESID 72 (A): H 7.742 7.742 8.121 -0.379 RESID 73 (V): N 118.066 118.066 117.758 0.308 RESID 73 (V): HA 3.776 3.776 3.536 0.240 RESID 73 (V): C 175.696 175.696 177.994 -2.298 RESID 73 (V): CA 62.649 62.649 66.796 -4.146 RESID 73 (V): CB 28.104 28.104 31.237 -3.133 RESID 73 (V): H 8.050 8.050 8.646 -0.596 RESID 74 (G): N 109.146 109.146 106.742 2.404 RESID 74 (G): C 171.962 171.962 175.359 -3.397 RESID 74 (G): CA 44.570 44.570 47.445 -2.875 RESID 74 (G): H 8.648 8.648 8.053 0.595 RESID 75 (A): N 123.035 123.035 125.565 -2.530 RESID 75 (A): HA 4.089 4.089 4.141 -0.052 RESID 75 (A): C 178.253 178.253 179.082 -0.829 RESID 75 (A): CA 52.438 52.438 54.647 -2.209 RESID 75 (A): CB 14.690 14.690 18.359 -3.669 RESID 75 (A): H 8.213 8.213 7.698 0.515 RESID 76 (I): N 120.121 120.121 120.035 0.086 RESID 76 (I): HA 3.829 3.829 3.556 0.273 RESID 76 (I): C 176.506 176.506 177.914 -1.408 RESID 76 (I): CA 61.318 61.318 64.571 -3.253 RESID 76 (I): CB 34.368 34.368 38.077 -3.709 RESID 76 (I): H 7.523 7.523 8.021 -0.498 RESID 77 (M): N 120.468 120.468 118.888 1.580 RESID 77 (M): HA 4.116 4.116 3.908 0.208 RESID 77 (M): C 175.038 175.038 178.216 -3.178 RESID 77 (M): CA 56.314 56.314 59.850 -3.536 RESID 77 (M): CB 34.242 34.242 32.648 1.594 RESID 77 (M): H 8.239 8.239 8.498 -0.259 RESID 78 (L): N 119.389 119.389 120.796 -1.407 RESID 78 (L): HA 3.964 3.964 3.897 0.067 RESID 78 (L): C 176.202 176.202 178.973 -2.771 RESID 78 (L): CA 54.868 54.868 59.017 -4.149 RESID 78 (L): CB 37.785 37.785 41.765 -3.980 RESID 78 (L): H 8.571 8.571 8.539 0.032 RESID 79 (G): N 105.857 105.857 105.264 0.593 RESID 79 (G): C 173.861 173.861 175.520 -1.659 RESID 79 (G): CA 44.252 44.252 47.281 -3.029 RESID 79 (G): H 8.006 8.006 8.353 -0.347 RESID 80 (A): N 125.631 125.631 126.072 -0.441 RESID 80 (A): HA 4.295 4.295 4.136 0.159 RESID 80 (A): C 177.544 177.544 180.347 -2.803 RESID 80 (A): CA 52.004 52.004 54.873 -2.869 RESID 80 (A): CB 14.690 14.690 18.547 -3.857 RESID 80 (A): H 7.971 7.971 7.923 0.048 RESID 81 (V): N 118.858 118.858 116.241 2.617 RESID 81 (V): HA 3.740 3.740 3.650 0.090 RESID 81 (V): C 174.974 174.974 177.741 -2.767 RESID 81 (V): CA 63.314 63.314 66.021 -2.707 RESID 81 (V): CB 27.788 27.788 31.245 -3.457 RESID 81 (V): H 8.206 8.206 8.399 -0.193 RESID 82 (Y): N 121.151 121.151 121.164 -0.013 RESID 82 (Y): HA 4.277 4.277 4.268 0.009 RESID 82 (Y): C 176.038 176.038 178.298 -2.260 RESID 82 (Y): CA 58.802 58.802 62.254 -3.452 RESID 82 (Y): CB 34.432 34.432 38.759 -4.327 RESID 82 (Y): H 8.614 8.614 8.329 0.285 RESID 83 (T): N 118.253 118.253 113.572 4.681 RESID 83 (T): HA 4.340 4.340 3.934 0.406 RESID 83 (T): CA 63.980 63.980 66.179 -2.199 RESID 83 (T): CB 65.437 65.437 68.668 -3.231 RESID 83 (T): H 8.361 8.361 8.547 -0.186 RESID 84 (M): N 121.616 121.616 122.923 -1.307 RESID 84 (M): C 175.949 175.949 178.212 -2.263 RESID 84 (M): CA 56.603 56.603 59.972 -3.369 RESID 84 (M): CB 29.180 29.180 32.752 -3.572 RESID 84 (M): H 8.053 8.053 8.159 -0.106 RESID 85 (Y): N 120.690 120.690 117.929 2.761 RESID 85 (Y): HA 4.170 4.170 4.300 -0.130 RESID 85 (Y): C 173.709 173.709 177.808 -4.099 RESID 85 (Y): CA 58.484 58.484 61.442 -2.958 RESID 85 (Y): CB 34.938 34.938 37.976 -3.038 RESID 85 (Y): H 8.543 8.543 8.492 0.051 RESID 86 (S): N 115.536 115.536 113.757 1.779 RESID 86 (S): HA 3.802 3.802 4.389 -0.587 RESID 86 (S): C 174.709 174.709 176.166 -1.457 RESID 86 (S): CA 58.542 58.542 60.910 -2.368 RESID 86 (S): CB 59.243 59.243 63.460 -4.217 RESID 86 (S): H 8.422 8.422 8.377 0.045 RESID 87 (D): N 121.132 121.132 122.997 -1.865 RESID 87 (D): HA 4.349 4.349 4.336 0.013 RESID 87 (D): C 175.177 175.177 178.078 -2.901 RESID 87 (D): CA 53.769 53.769 56.720 -2.951 RESID 87 (D): CB 36.330 36.330 40.802 -4.472 RESID 87 (D): H 8.295 8.295 8.058 0.237 RESID 88 (Y): N 122.430 122.430 119.473 2.957 RESID 88 (Y): HA 4.116 4.116 4.086 0.030 RESID 88 (Y): C 174.772 174.772 177.227 -2.455 RESID 88 (Y): CA 58.542 58.542 60.798 -2.256 RESID 88 (Y): CB 35.128 35.128 38.382 -3.254 RESID 88 (Y): H 7.919 7.919 7.934 -0.015 RESID 89 (V): N 118.321 118.321 116.832 1.489 RESID 89 (V): HA 3.426 3.426 3.754 -0.328 RESID 89 (V): C 176.101 176.101 176.434 -0.333 RESID 89 (V): CA 62.794 62.794 64.657 -1.863 RESID 89 (V): CB 27.851 27.851 31.819 -3.967 RESID 89 (V): H 8.121 8.121 8.100 0.021 RESID 90 (K): N 120.272 120.272 117.403 2.869 RESID 90 (K): HA 4.009 4.009 4.054 -0.045 RESID 90 (K): C 176.126 176.126 175.563 0.563 RESID 90 (K): CA 55.851 55.851 56.886 -1.035 RESID 90 (K): CB 28.610 28.610 31.561 -2.951 RESID 90 (K): H 7.708 7.708 8.455 -0.747 RESID 91 (R): N 119.904 119.904 118.734 1.170 RESID 91 (R): HA 4.028 4.028 4.467 -0.439 RESID 91 (R): C 175.544 175.544 176.402 -0.858 RESID 91 (R): CA 55.186 55.186 55.798 -0.612 RESID 91 (R): CB 26.269 26.269 30.757 -4.488 RESID 91 (R): H 7.685 7.685 8.217 -0.532 RESID 92 (M): N 118.654 118.654 120.581 -1.927 RESID 92 (M): HA 4.248 4.248 4.601 -0.353 RESID 92 (M): C 174.810 174.810 174.434 0.376 RESID 92 (M): CA 53.508 53.508 54.966 -1.458 RESID 92 (M): CB 26.016 26.016 33.719 -7.703 RESID 92 (M): H 7.790 7.790 7.809 -0.019 RESID 93 (A): N 122.890 122.890 121.269 1.621 RESID 93 (A): HA 4.211 4.211 4.384 -0.173 RESID 93 (A): C 175.633 175.633 175.863 -0.230 RESID 93 (A): CA 49.922 49.922 51.966 -2.044 RESID 93 (A): CB 15.259 15.259 20.405 -5.146 RESID 93 (A): H 7.648 7.648 8.037 -0.389 RESID 94 (Q): N 119.315 119.315 119.972 -0.657 RESID 94 (Q): HA 4.199 4.199 4.132 0.067 RESID 94 (Q): C 173.676 173.676 174.528 -0.852 RESID 94 (Q): CA 53.364 53.364 56.379 -3.015 RESID 94 (Q): CB 25.890 25.890 28.343 -2.453 RESID 94 (Q): H 7.887 7.887 8.361 -0.474 RESID 95 (D): N 121.546 121.546 122.533 -0.987 RESID 95 (D): HA 4.560 4.560 4.804 -0.244 RESID 95 (D): CA 51.484 51.484 53.925 -2.441 RESID 95 (D): CB 37.722 37.722 40.298 -2.576 RESID 95 (D): H 8.199 8.199 8.427 -0.228 RESID 96 (A): N 125.033 125.033 122.370 2.663 RESID 96 (A): HA 4.255 4.255 4.167 0.088 RESID 96 (A): C 175.645 175.645 177.493 -1.848 RESID 96 (A): CA 49.777 49.777 52.137 -2.360 RESID 96 (A): CB 15.576 15.576 18.755 -3.179 RESID 96 (A): H 8.062 8.062 8.061 0.001 RESID 97 (G): N 108.048 108.048 109.935 -1.887 RESID 97 (G): C 171.418 171.418 174.738 -3.320 RESID 97 (G): CA 42.140 42.140 46.054 -3.914 RESID 97 (G): H 8.196 8.196 8.905 -0.709 RESID 98 (E): N 121.445 121.445 118.222 3.223 RESID 98 (E): HA 4.265 4.265 4.667 -0.402 RESID 98 (E): C 172.987 172.987 175.419 -2.432 RESID 98 (E): CA 53.277 53.277 55.374 -2.097 RESID 98 (E): CB 26.396 26.396 32.148 -5.752 RESID 98 (E): H 8.086 8.086 8.453 -0.367 N HA C CA CB H RESID 3 (A): 0.956 ----- -1.551 -2.509 -2.820 -0.129 RESID 4 (N): -2.930 -0.185 -1.657 -3.428 -4.794 0.236 RESID 5 (R): -0.851 -0.509 -2.122 -3.377 -4.087 -0.433 RESID 6 (R): -1.493 -0.602 -1.156 -4.234 -5.189 -0.588 RESID 7 (W): -4.409 -0.710 -1.892 -2.141 -2.739 -1.035 RESID 8 (W): -5.533 -0.237 -5.293 -5.338 -4.249 -1.254 RESID 9 (V): 2.388 -0.046 -3.323 -4.660 -2.029 -0.917 RESID 11 (P): ----- ----- ----- -2.137 -3.141 ----- RESID 12 (D): 0.342 -0.264 -0.969 -2.060 -4.737 -0.074 RESID 13 (D): -2.253 -0.110 -0.192 -3.040 -4.300 -0.670 RESID 14 (E): 1.028 -0.030 -0.996 -3.130 -3.026 -0.307 RESID 15 (D): 2.238 -0.118 -2.043 -2.062 -4.818 0.251 RESID 16 (C): 0.636 -0.381 ----- -3.143 -5.233 -0.544 RESID 17 (V): 8.060 -0.727 -0.467 0.960 -5.065 0.686 RESID 18 (S): 1.740 -0.207 ----- -0.578 -3.993 0.463 RESID 19 (E): 2.068 0.029 -2.858 -3.555 -3.728 -1.163 RESID 20 (K): -1.348 -0.119 -4.830 -3.157 -3.678 0.362 RESID 21 (L): -1.502 -0.092 ----- -2.734 -2.527 -0.288 RESID 22 (L): -0.767 0.196 ----- -4.246 -4.006 -0.308 RESID 23 (R): 1.470 -0.032 -2.752 -2.221 -3.909 0.125 RESID 24 (K): 0.743 0.100 -1.995 -3.849 -3.999 -0.086 RESID 25 (T): -4.403 -0.069 -1.577 -2.479 -3.016 -0.001 RESID 26 (R): -4.784 0.006 -2.554 -2.421 -3.791 -0.301 RESID 27 (E): -1.544 -0.292 -1.562 -2.954 -3.224 -0.733 RESID 28 (S): -0.602 -0.287 -2.084 -3.159 -3.423 -0.415 RESID 29 (P): ----- -0.040 ----- -2.163 -3.120 ----- RESID 30 (L): -1.039 -0.154 ----- -3.412 -3.359 -0.187 RESID 31 (V): -3.562 0.378 -3.872 -10.441 -0.304 -0.914 RESID 32 (P): ----- 0.162 ----- -5.532 -3.477 ----- RESID 33 (I): 2.833 0.229 -5.500 -4.346 -2.489 -0.061 RESID 34 (G): 3.549 ----- -3.265 -3.908 ----- -0.055 RESID 35 (L): -1.106 0.214 -3.745 -4.241 -3.119 0.135 RESID 36 (G): 0.630 ----- -3.583 -2.887 ----- -0.072 RESID 37 (G): 0.061 ----- -2.968 -2.746 ----- -0.093 RESID 38 (C): -1.729 -0.189 -2.430 -2.915 -3.711 -0.260 RESID 39 (L): -1.513 0.012 -3.212 -3.387 -4.290 -0.099 RESID 40 (V): -0.688 -0.041 -3.002 -3.479 -3.723 -0.249 RESID 41 (V): 1.438 0.183 -1.775 -3.119 -3.032 -0.407 RESID 42 (A): 0.925 0.065 -2.516 -2.861 -3.002 -0.535 RESID 43 (A): -2.688 -0.111 -3.372 -2.759 -3.305 0.675 RESID 44 (Y): -0.401 0.112 -2.840 -3.421 -3.329 -0.229 RESID 45 (R): -1.221 -0.201 -2.294 -3.344 -3.955 0.136 RESID 46 (I): -0.246 -0.116 -2.923 -2.221 -3.129 -0.265 RESID 47 (Y): 0.244 -0.007 -1.711 -3.314 -3.339 0.127 RESID 48 (R): 1.165 -0.330 -2.332 -3.568 -4.507 0.095 RESID 49 (L): 1.206 0.167 -2.167 -4.314 -3.842 -0.467 RESID 50 (R): -1.276 -0.024 -0.669 -3.403 -4.156 -0.281 RESID 51 (S): -0.873 -0.248 -1.410 -1.225 -4.718 -0.511 RESID 52 (R): -0.862 -0.335 -1.184 -3.051 -3.467 -0.812 RESID 53 (G): 0.383 ----- -2.686 -3.272 ----- -0.018 RESID 54 (S): 3.568 -0.096 -1.981 -3.044 -3.179 -0.375 RESID 55 (T): 1.755 -0.206 -2.027 -3.009 -3.511 0.393 RESID 56 (K): -1.392 -0.109 -1.967 -2.856 -2.791 -0.138 RESID 57 (M): -0.270 -0.194 -2.164 -1.711 -4.280 -0.103 RESID 58 (S): 2.730 0.257 -2.074 -3.877 -2.912 -0.387 RESID 59 (I): -1.156 -0.253 -2.489 -2.263 -3.807 -0.003 RESID 60 (H): -3.138 -0.217 -1.064 -3.124 -3.415 -0.329 RESID 61 (L): 0.415 -0.190 ----- -0.688 -6.919 0.136 RESID 62 (I): -1.839 0.005 ----- -2.903 -3.963 -0.702 RESID 63 (H): 2.679 0.277 ----- -4.858 -2.953 -0.375 RESID 64 (T): 1.367 0.116 -0.391 -3.932 -2.433 -0.359 RESID 65 (R): 4.943 -0.110 -1.760 -2.161 -4.551 0.946 RESID 66 (V): -2.995 0.274 -2.849 -4.655 -3.744 -0.158 RESID 67 (A): 1.477 0.018 -3.849 -3.324 -3.156 -0.740 RESID 68 (A): 0.201 0.260 -1.585 -2.957 -3.288 -0.115 RESID 69 (Q): -0.235 0.331 -3.009 -3.717 -3.293 0.136 RESID 70 (A): 0.098 0.077 -2.746 -2.824 -3.332 -0.287 RESID 71 (C): -0.875 -0.125 -3.487 -2.139 -3.350 0.193 RESID 72 (A): -0.875 0.190 -1.501 -3.446 -3.372 -0.379 RESID 73 (V): 0.308 0.240 -2.298 -4.146 -3.133 -0.596 RESID 74 (G): 2.404 ----- -3.397 -2.875 ----- 0.595 RESID 75 (A): -2.530 -0.052 -0.829 -2.209 -3.669 0.515 RESID 76 (I): 0.086 0.273 -1.408 -3.253 -3.709 -0.498 RESID 77 (M): 1.580 0.208 -3.178 -3.536 1.594 -0.259 RESID 78 (L): -1.407 0.067 -2.771 -4.149 -3.980 0.032 RESID 79 (G): 0.593 ----- -1.659 -3.029 ----- -0.347 RESID 80 (A): -0.441 0.159 -2.803 -2.869 -3.857 0.048 RESID 81 (V): 2.617 0.090 -2.767 -2.707 -3.457 -0.193 RESID 82 (Y): -0.013 0.009 -2.260 -3.452 -4.327 0.285 RESID 83 (T): 4.681 0.406 ----- -2.199 -3.231 -0.186 RESID 84 (M): -1.307 ----- -2.263 -3.369 -3.572 -0.106 RESID 85 (Y): 2.761 -0.130 -4.099 -2.958 -3.038 0.051 RESID 86 (S): 1.779 -0.587 -1.457 -2.368 -4.217 0.045 RESID 87 (D): -1.865 0.013 -2.901 -2.951 -4.472 0.237 RESID 88 (Y): 2.957 0.030 -2.455 -2.256 -3.254 -0.015 RESID 89 (V): 1.489 -0.328 -0.333 -1.863 -3.967 0.021 RESID 90 (K): 2.869 -0.045 0.563 -1.035 -2.951 -0.747 RESID 91 (R): 1.170 -0.439 -0.858 -0.612 -4.488 -0.532 RESID 92 (M): -1.927 -0.353 0.376 -1.458 -7.703 -0.019 RESID 93 (A): 1.621 -0.173 -0.230 -2.044 -5.146 -0.389 RESID 94 (Q): -0.657 0.067 -0.852 -3.015 -2.453 -0.474 RESID 95 (D): -0.987 -0.244 ----- -2.441 -2.576 -0.228 RESID 96 (A): 2.663 0.088 -1.848 -2.360 -3.179 0.001 RESID 97 (G): -1.887 ----- -3.320 -3.914 ----- -0.709 RESID 98 (E): 3.223 -0.402 -2.432 -2.097 -5.752 -0.367 DATA CS_STAT_INFO N RMS: 2.229 ppm Count: 93 Average Difference: -0.114 +/- 2.238 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 100 Average Difference: 0.049 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 2.495 ppm Count: 83 Average Difference: 2.216 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 3.280 ppm Count: 96 Average Difference: 3.027 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 3.796 ppm Count: 89 Average Difference: 3.629 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 93 Average Difference: 0.198 +/- 0.400 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.620 -0.386 RESID 2 (S): HA 4.828 4.828 4.806 0.022 RESID 2 (S): C 171.696 171.696 173.300 -1.604 RESID 2 (S): CA 55.273 55.273 58.598 -3.325 RESID 2 (S): CB 60.624 60.624 63.980 -3.356 RESID 2 (S): H 7.958 7.958 8.558 -0.600 RESID 3 (A): N 125.895 125.895 125.688 0.207 RESID 3 (A): C 174.633 174.633 177.457 -2.824 RESID 3 (A): CA 49.719 49.719 52.326 -2.607 RESID 3 (A): CB 15.512 15.512 19.379 -3.867 RESID 3 (A): H 8.273 8.273 8.213 0.060 RESID 4 (N): N 118.166 118.166 116.871 1.295 RESID 4 (N): HA 4.600 4.600 4.627 -0.027 RESID 4 (N): C 172.089 172.089 174.696 -2.607 RESID 4 (N): CA 50.269 50.269 53.226 -2.957 RESID 4 (N): CB 35.571 35.571 38.796 -3.225 RESID 4 (N): H 8.307 8.307 8.239 0.068 RESID 5 (R): N 121.553 121.553 123.306 -1.753 RESID 5 (R): HA 4.169 4.169 4.472 -0.303 RESID 5 (R): C 173.013 173.013 175.517 -2.504 RESID 5 (R): CA 52.814 52.814 56.371 -3.557 RESID 5 (R): CB 27.218 27.218 31.324 -4.106 RESID 5 (R): H 8.058 8.058 8.191 -0.133 RESID 6 (R): N 122.689 122.689 120.590 2.099 RESID 6 (R): HA 3.941 3.941 4.210 -0.269 RESID 6 (R): C 173.392 173.392 174.618 -1.226 RESID 6 (R): CA 52.265 52.265 57.693 -5.428 RESID 6 (R): CB 26.206 26.206 29.131 -2.925 RESID 6 (R): H 8.122 8.122 8.444 -0.322 RESID 7 (W): N 120.901 120.901 123.076 -2.175 RESID 7 (W): HA 4.418 4.418 4.397 0.021 RESID 7 (W): C 172.557 172.557 176.197 -3.640 RESID 7 (W): CA 54.521 54.521 59.398 -4.877 RESID 7 (W): CB 26.079 26.079 29.088 -3.009 RESID 7 (W): H 7.585 7.585 8.859 -1.274 RESID 8 (W): N 118.192 118.192 121.363 -3.171 RESID 8 (W): HA 4.451 4.451 4.254 0.197 RESID 8 (W): C 171.456 171.456 174.421 -2.965 RESID 8 (W): CA 53.942 53.942 58.169 -4.228 RESID 8 (W): CB 25.510 25.510 28.755 -3.245 RESID 8 (W): H 6.811 6.811 8.220 -1.409 RESID 9 (V): N 122.005 122.005 125.805 -3.800 RESID 9 (V): HA 4.152 4.152 4.297 -0.145 RESID 9 (V): C 170.671 170.671 173.725 -3.054 RESID 9 (V): CA 56.083 56.083 61.319 -5.236 RESID 9 (V): CB 29.180 29.180 33.137 -3.957 RESID 9 (V): H 6.949 6.949 7.511 -0.562 RESID 11 (P): CA 60.332 60.332 63.561 -3.229 RESID 11 (P): CB 29.383 29.383 32.281 -2.898 RESID 12 (D): N 119.443 119.443 115.025 4.418 RESID 12 (D): HA 4.524 4.524 4.745 -0.221 RESID 12 (D): C 174.215 174.215 174.628 -0.413 RESID 12 (D): CA 51.426 51.426 53.368 -1.942 RESID 12 (D): CB 37.279 37.279 43.021 -5.742 RESID 12 (D): H 8.241 8.241 7.648 0.593 RESID 13 (D): N 119.369 119.369 120.006 -0.637 RESID 13 (D): HA 4.580 4.580 4.759 -0.179 RESID 13 (D): C 175.379 175.379 175.956 -0.577 RESID 13 (D): CA 51.107 51.107 54.860 -3.753 RESID 13 (D): CB 37.342 37.342 42.600 -5.258 RESID 13 (D): H 7.980 7.980 8.544 -0.564 RESID 14 (E): N 121.036 121.036 120.663 0.373 RESID 14 (E): HA 4.160 4.160 4.471 -0.311 RESID 14 (E): C 173.633 173.633 174.303 -0.670 RESID 14 (E): CA 54.116 54.116 56.943 -2.827 RESID 14 (E): CB 26.206 26.206 30.742 -4.536 RESID 14 (E): H 8.197 8.197 8.334 -0.137 RESID 15 (D): N 120.130 120.130 124.846 -4.716 RESID 15 (D): HA 4.642 4.642 4.931 -0.289 RESID 15 (D): C 173.595 173.595 176.780 -3.185 RESID 15 (D): CA 51.455 51.455 53.538 -2.083 RESID 15 (D): CB 37.469 37.469 42.639 -5.170 RESID 15 (D): H 8.308 8.308 8.297 0.011 RESID 16 (C): N 118.700 118.700 123.338 -4.638 RESID 16 (C): HA 4.451 4.451 4.255 0.196 RESID 16 (C): CA 55.736 55.736 61.036 -5.300 RESID 16 (C): CB 24.687 24.687 28.156 -3.469 RESID 16 (C): H 7.968 7.968 8.634 -0.666 RESID 17 (V): N 123.275 123.275 115.534 7.741 RESID 17 (V): HA 3.728 3.728 4.172 -0.444 RESID 17 (V): C 174.430 174.430 175.087 -0.657 RESID 17 (V): CA 62.504 62.504 62.735 -0.231 RESID 17 (V): CB 28.231 28.231 32.350 -4.119 RESID 17 (V): H 8.550 8.550 7.932 0.618 RESID 18 (S): N 116.499 116.499 115.138 1.361 RESID 18 (S): HA 3.822 3.822 4.118 -0.296 RESID 18 (S): CA 58.484 58.484 59.941 -1.457 RESID 18 (S): CB 59.109 59.109 63.173 -4.064 RESID 18 (S): H 8.447 8.447 8.096 0.351 RESID 19 (E): N 121.940 121.940 122.519 -0.579 RESID 19 (E): HA 4.010 4.010 4.062 -0.052 RESID 19 (E): C 175.544 175.544 178.699 -3.155 RESID 19 (E): CA 55.620 55.620 59.901 -4.282 RESID 19 (E): CB 25.447 25.447 29.465 -4.018 RESID 19 (E): H 7.686 7.686 8.856 -1.170 RESID 20 (K): N 119.855 119.855 120.991 -1.136 RESID 20 (K): HA 3.920 3.920 4.058 -0.138 RESID 20 (K): C 173.696 173.696 179.298 -5.602 RESID 20 (K): CA 56.054 56.054 59.513 -3.459 RESID 20 (K): CB 28.927 28.927 31.998 -3.071 RESID 20 (K): H 7.898 7.898 7.848 0.050 RESID 21 (L): N 119.542 119.542 120.531 -0.989 RESID 21 (L): HA 4.041 4.041 4.074 -0.033 RESID 21 (L): CA 54.347 54.347 57.569 -3.222 RESID 21 (L): CB 38.418 38.418 40.974 -2.556 RESID 21 (L): H 8.056 8.056 8.286 -0.230 RESID 22 (L): N 120.384 120.384 121.284 -0.900 RESID 22 (L): HA 4.050 4.050 3.932 0.118 RESID 22 (L): CA 54.347 54.347 58.281 -3.934 RESID 22 (L): CB 37.912 37.912 41.202 -3.290 RESID 22 (L): H 8.097 8.097 8.332 -0.235 RESID 23 (R): N 119.486 119.486 117.294 2.192 RESID 23 (R): HA 3.995 3.995 4.019 -0.024 RESID 23 (R): C 175.443 175.443 178.854 -3.411 RESID 23 (R): CA 55.822 55.822 58.549 -2.727 RESID 23 (R): CB 26.332 26.332 30.349 -4.017 RESID 23 (R): H 8.032 8.032 8.142 -0.110 RESID 24 (K): N 119.009 119.009 118.900 0.109 RESID 24 (K): HA 4.140 4.140 4.082 0.058 RESID 24 (K): C 175.633 175.633 177.841 -2.208 RESID 24 (K): CA 54.723 54.723 58.765 -4.042 RESID 24 (K): CB 28.610 28.610 32.980 -4.370 RESID 24 (K): H 7.860 7.860 7.922 -0.062 RESID 25 (T): N 112.776 112.776 114.220 -1.444 RESID 25 (T): HA 4.005 4.005 4.433 -0.428 RESID 25 (T): C 172.646 172.646 172.899 -0.253 RESID 25 (T): CA 61.810 61.810 62.538 -0.728 RESID 25 (T): CB 65.753 65.753 70.524 -4.771 RESID 25 (T): H 7.867 7.867 8.331 -0.464 RESID 26 (R): N 119.996 119.996 122.758 -2.762 RESID 26 (R): HA 4.147 4.147 4.384 -0.237 RESID 26 (R): C 174.278 174.278 174.844 -0.566 RESID 26 (R): CA 54.347 54.347 55.843 -1.496 RESID 26 (R): CB 27.028 27.028 31.655 -4.628 RESID 26 (R): H 7.765 7.765 8.420 -0.655 RESID 27 (E): N 118.067 118.067 120.737 -2.670 RESID 27 (E): HA 4.287 4.287 4.069 0.218 RESID 27 (E): C 173.582 173.582 174.910 -1.328 RESID 27 (E): CA 53.364 53.364 57.123 -3.759 RESID 27 (E): CB 26.206 26.206 29.739 -3.533 RESID 27 (E): H 7.764 7.764 8.773 -1.009 RESID 28 (S): N 115.900 115.900 115.380 0.520 RESID 28 (S): HA 4.740 4.740 4.356 0.384 RESID 28 (S): C 170.481 170.481 172.056 -1.575 RESID 28 (S): CA 53.132 53.132 57.901 -4.769 RESID 28 (S): CB 60.624 60.624 63.414 -2.790 RESID 28 (S): H 7.630 7.630 8.365 -0.735 RESID 29 (P): HA 4.536 4.536 4.636 -0.100 RESID 29 (P): CA 60.291 60.291 62.648 -2.357 RESID 29 (P): CB 29.447 29.447 32.194 -2.747 RESID 30 (L): N 120.365 120.365 123.003 -2.638 RESID 30 (L): HA 4.209 4.209 4.534 -0.325 RESID 30 (L): CA 52.756 52.756 57.118 -4.362 RESID 30 (L): CB 38.924 38.924 41.510 -2.586 RESID 30 (L): H 8.034 8.034 8.103 -0.069 RESID 31 (V): N 117.988 117.988 122.223 -4.235 RESID 31 (V): HA 4.233 4.233 3.898 0.335 RESID 31 (V): C 171.899 171.899 175.938 -4.039 RESID 31 (V): CA 57.587 57.587 67.630 -10.043 RESID 31 (V): CB 28.710 28.710 28.960 -0.250 RESID 31 (V): H 7.499 7.499 8.464 -0.965 RESID 32 (P): HA 4.537 4.537 4.341 0.196 RESID 32 (P): CA 60.096 60.096 65.856 -5.760 RESID 32 (P): CB 27.750 27.750 31.319 -3.568 RESID 33 (I): N 121.507 121.507 119.202 2.305 RESID 33 (I): HA 3.919 3.919 3.581 0.338 RESID 33 (I): C 173.025 173.025 178.152 -5.127 RESID 33 (I): CA 59.872 59.872 65.109 -5.237 RESID 33 (I): CB 34.495 34.495 37.622 -3.127 RESID 33 (I): H 7.982 7.982 7.470 0.512 RESID 34 (G): N 111.381 111.381 106.516 4.865 RESID 34 (G): C 172.987 172.987 175.939 -2.952 RESID 34 (G): CA 43.008 43.008 46.858 -3.850 RESID 34 (G): H 8.540 8.540 8.606 -0.066 RESID 35 (L): N 122.626 122.626 123.317 -0.691 RESID 35 (L): HA 4.249 4.249 3.917 0.332 RESID 35 (L): C 175.637 175.637 178.666 -3.029 RESID 35 (L): CA 54.232 54.232 57.709 -3.477 RESID 35 (L): CB 38.608 38.608 41.725 -3.117 RESID 35 (L): H 7.964 7.964 7.757 0.207 RESID 36 (G): N 106.708 106.708 106.397 0.311 RESID 36 (G): C 172.647 172.647 175.969 -3.322 RESID 36 (G): CA 44.426 44.426 46.892 -2.466 RESID 36 (G): H 8.521 8.521 8.856 -0.335 RESID 37 (G): N 108.586 108.586 109.591 -1.005 RESID 37 (G): C 173.291 173.291 175.911 -2.620 RESID 37 (G): CA 44.136 44.136 47.152 -3.016 RESID 37 (G): H 8.270 8.270 8.807 -0.537 RESID 38 (C): N 119.678 119.678 121.071 -1.393 RESID 38 (C): HA 4.244 4.244 4.346 -0.102 RESID 38 (C): C 174.215 174.215 176.224 -2.009 RESID 38 (C): CA 59.236 59.236 61.754 -2.518 RESID 38 (C): CB 23.359 23.359 27.747 -4.388 RESID 38 (C): H 7.836 7.836 8.012 -0.176 RESID 39 (L): N 120.798 120.798 122.226 -1.428 RESID 39 (L): HA 4.113 4.113 3.894 0.219 RESID 39 (L): C 175.506 175.506 178.729 -3.223 RESID 39 (L): CA 54.868 54.868 58.536 -3.668 RESID 39 (L): CB 37.849 37.849 42.005 -4.156 RESID 39 (L): H 7.999 7.999 8.035 -0.036 RESID 40 (V): N 118.510 118.510 115.358 3.152 RESID 40 (V): HA 3.596 3.596 3.675 -0.079 RESID 40 (V): C 174.544 174.544 177.673 -3.129 RESID 40 (V): CA 63.719 63.719 66.189 -2.470 RESID 40 (V): CB 27.914 27.914 31.271 -3.357 RESID 40 (V): H 7.803 7.803 8.315 -0.512 RESID 41 (V): N 119.131 119.131 121.860 -2.729 RESID 41 (V): HA 3.692 3.692 3.554 0.138 RESID 41 (V): C 175.924 175.924 178.071 -2.147 RESID 41 (V): CA 63.459 63.459 66.552 -3.093 RESID 41 (V): CB 28.041 28.041 30.701 -2.660 RESID 41 (V): H 7.624 7.624 7.845 -0.221 RESID 42 (A): N 122.172 122.172 121.019 1.153 RESID 42 (A): HA 4.105 4.105 3.895 0.210 RESID 42 (A): C 176.582 176.582 179.488 -2.906 RESID 42 (A): CA 52.265 52.265 55.394 -3.128 RESID 42 (A): CB 14.880 14.880 17.910 -3.030 RESID 42 (A): H 8.008 8.008 8.381 -0.373 RESID 43 (A): N 119.990 119.990 121.607 -1.617 RESID 43 (A): HA 3.991 3.991 4.016 -0.025 RESID 43 (A): C 176.455 176.455 179.641 -3.186 RESID 43 (A): CA 52.293 52.293 54.991 -2.698 RESID 43 (A): CB 14.880 14.880 18.104 -3.224 RESID 43 (A): H 8.400 8.400 7.977 0.423 RESID 44 (Y): N 118.221 118.221 119.503 -1.282 RESID 44 (Y): HA 4.219 4.219 4.212 0.007 RESID 44 (Y): C 175.177 175.177 178.239 -3.062 RESID 44 (Y): CA 58.281 58.281 61.239 -2.958 RESID 44 (Y): CB 34.622 34.622 38.486 -3.864 RESID 44 (Y): H 8.345 8.345 8.478 -0.133 RESID 45 (R): N 119.104 119.104 119.631 -0.527 RESID 45 (R): HA 3.833 3.833 3.991 -0.158 RESID 45 (R): C 176.531 176.531 178.832 -2.301 RESID 45 (R): CA 56.430 56.430 59.764 -3.334 RESID 45 (R): CB 26.206 26.206 30.125 -3.919 RESID 45 (R): H 8.275 8.275 8.208 0.067 RESID 46 (I): N 119.719 119.719 119.965 -0.246 RESID 46 (I): HA 3.701 3.701 3.644 0.057 RESID 46 (I): C 174.873 174.873 177.787 -2.914 RESID 46 (I): CA 61.434 61.434 65.799 -4.365 RESID 46 (I): CB 33.862 33.862 37.777 -3.915 RESID 46 (I): H 8.119 8.119 8.501 -0.382 RESID 47 (Y): N 121.419 121.419 120.097 1.322 RESID 47 (Y): HA 3.982 3.982 4.107 -0.125 RESID 47 (Y): C 175.544 175.544 177.613 -2.069 RESID 47 (Y): CA 58.599 58.599 61.273 -2.674 RESID 47 (Y): CB 34.875 34.875 38.355 -3.480 RESID 47 (Y): H 8.383 8.383 8.036 0.347 RESID 48 (R): N 118.278 118.278 119.299 -1.021 RESID 48 (R): HA 3.692 3.692 4.123 -0.431 RESID 48 (R): C 175.671 175.671 177.720 -2.049 RESID 48 (R): CA 54.955 54.955 59.698 -4.743 RESID 48 (R): CB 25.953 25.953 30.721 -4.768 RESID 48 (R): H 8.074 8.074 8.249 -0.175 RESID 49 (L): N 120.350 120.350 118.651 1.699 RESID 49 (L): HA 4.148 4.148 4.176 -0.028 RESID 49 (L): C 175.772 175.772 177.757 -1.985 RESID 49 (L): CA 53.508 53.508 57.435 -3.927 RESID 49 (L): CB 38.481 38.481 42.266 -3.785 RESID 49 (L): H 7.744 7.744 7.992 -0.248 RESID 50 (R): N 117.990 117.990 118.298 -0.308 RESID 50 (R): HA 4.154 4.154 4.112 0.042 RESID 50 (R): C 174.139 174.139 175.031 -0.892 RESID 50 (R): CA 54.058 54.058 56.897 -2.839 RESID 50 (R): CB 26.206 26.206 30.201 -3.995 RESID 50 (R): H 7.686 7.686 8.239 -0.553 RESID 51 (S): N 115.124 115.124 112.025 3.099 RESID 51 (S): HA 4.274 4.274 4.124 0.150 RESID 51 (S): C 172.392 172.392 173.357 -0.965 RESID 51 (S): CA 56.112 56.112 59.149 -3.037 RESID 51 (S): CB 60.075 60.075 63.064 -2.989 RESID 51 (S): H 7.873 7.873 8.463 -0.590 RESID 52 (R): N 122.132 122.132 124.160 -2.028 RESID 52 (R): HA 4.276 4.276 4.469 -0.193 RESID 52 (R): C 174.316 174.316 175.824 -1.508 RESID 52 (R): CA 53.422 53.422 55.976 -2.554 RESID 52 (R): CB 26.332 26.332 30.354 -4.022 RESID 52 (R): H 7.923 7.923 8.488 -0.565 RESID 53 (G): N 108.907 108.907 110.753 -1.846 RESID 53 (G): C 171.405 171.405 173.654 -2.249 RESID 53 (G): CA 42.459 42.459 45.228 -2.769 RESID 53 (G): H 8.142 8.142 8.271 -0.129 RESID 54 (S): N 115.609 115.609 115.867 -0.258 RESID 54 (S): HA 4.470 4.470 4.213 0.257 RESID 54 (S): C 172.367 172.367 173.667 -1.300 RESID 54 (S): CA 55.504 55.504 59.291 -3.787 RESID 54 (S): CB 60.537 60.537 63.418 -2.881 RESID 54 (S): H 8.042 8.042 8.424 -0.382 RESID 55 (T): N 117.148 117.148 116.146 1.002 RESID 55 (T): HA 4.244 4.244 4.403 -0.159 RESID 55 (T): C 171.785 171.785 173.744 -1.959 RESID 55 (T): CA 59.612 59.612 62.205 -2.593 RESID 55 (T): CB 66.322 66.322 68.917 -2.595 RESID 55 (T): H 8.123 8.123 8.099 0.024 RESID 56 (K): N 123.462 123.462 120.101 3.361 RESID 56 (K): HA 4.244 4.244 4.178 0.066 RESID 56 (K): C 173.848 173.848 175.022 -1.174 RESID 56 (K): CA 53.566 53.566 57.704 -4.138 RESID 56 (K): CB 29.117 29.117 31.928 -2.811 RESID 56 (K): H 8.184 8.184 8.411 -0.227 RESID 57 (M): N 121.145 121.145 119.615 1.530 RESID 57 (M): HA 4.425 4.425 4.672 -0.247 RESID 57 (M): C 172.835 172.835 174.675 -1.840 RESID 57 (M): CA 52.930 52.930 55.244 -2.314 RESID 57 (M): CB 29.876 29.876 33.466 -3.590 RESID 57 (M): H 8.153 8.153 7.856 0.297 RESID 58 (S): N 116.811 116.811 118.629 -1.818 RESID 58 (S): HA 4.470 4.470 4.452 0.018 RESID 58 (S): C 171.620 171.620 174.502 -2.882 RESID 58 (S): CA 55.041 55.041 59.599 -4.558 RESID 58 (S): CB 60.653 60.653 62.212 -1.559 RESID 58 (S): H 7.895 7.895 8.625 -0.730 RESID 59 (I): N 122.346 122.346 127.205 -4.859 RESID 59 (I): HA 3.990 3.990 4.510 -0.520 RESID 59 (I): C 173.127 173.127 175.354 -2.227 RESID 59 (I): CA 58.542 58.542 58.474 0.068 RESID 59 (I): CB 34.938 34.938 37.494 -2.556 RESID 59 (I): H 8.110 8.110 8.746 -0.636 RESID 60 (H): N 121.006 121.006 126.917 -5.911 RESID 60 (H): HA 4.014 4.014 4.268 -0.254 RESID 60 (H): C 172.443 172.443 175.571 -3.128 RESID 60 (H): CA 53.364 53.364 59.389 -6.026 RESID 60 (H): CB 25.510 25.510 30.335 -4.825 RESID 60 (H): H 8.235 8.235 8.821 -0.586 RESID 61 (L): N 120.472 120.472 112.542 7.930 RESID 61 (L): HA 4.189 4.189 4.321 -0.132 RESID 61 (L): CA 53.190 53.190 55.644 -2.454 RESID 61 (L): CB 38.864 38.864 42.511 -3.647 RESID 61 (L): H 8.045 8.045 8.087 -0.042 RESID 62 (I): N 117.281 117.281 118.715 -1.434 RESID 62 (I): HA 3.897 3.897 4.204 -0.307 RESID 62 (I): CA 59.149 59.149 61.443 -2.294 RESID 62 (I): CB 34.432 34.432 39.564 -5.132 RESID 62 (I): H 7.555 7.555 8.117 -0.562 RESID 63 (H): N 119.488 119.488 122.278 -2.790 RESID 63 (H): HA 4.637 4.637 4.473 0.164 RESID 63 (H): CA 52.438 52.438 57.775 -5.337 RESID 63 (H): CB 25.130 25.130 29.705 -4.575 RESID 63 (H): H 8.179 8.179 7.989 0.190 RESID 64 (T): N 112.132 112.132 116.156 -4.024 RESID 64 (T): HA 4.296 4.296 4.496 -0.200 RESID 64 (T): C 175.063 175.063 173.381 1.682 RESID 64 (T): CA 58.802 58.802 61.356 -2.554 RESID 64 (T): CB 67.588 67.588 69.988 -2.400 RESID 64 (T): H 7.576 7.576 8.067 -0.491 RESID 65 (R): N 123.493 123.493 122.549 0.944 RESID 65 (R): HA 4.296 4.296 4.515 -0.219 RESID 65 (R): C 175.633 175.633 177.395 -1.762 RESID 65 (R): CA 55.331 55.331 56.456 -1.125 RESID 65 (R): CB 26.143 26.143 30.841 -4.698 RESID 65 (R): H 8.713 8.713 8.371 0.342 RESID 66 (V): N 117.974 117.974 121.366 -3.392 RESID 66 (V): HA 3.997 3.997 3.789 0.208 RESID 66 (V): C 174.215 174.215 177.541 -3.326 RESID 66 (V): CA 61.694 61.694 65.663 -3.969 RESID 66 (V): CB 28.041 28.041 31.856 -3.815 RESID 66 (V): H 7.987 7.987 8.329 -0.342 RESID 67 (A): N 123.016 123.016 120.597 2.419 RESID 67 (A): HA 4.000 4.000 3.902 0.098 RESID 67 (A): C 175.367 175.367 178.788 -3.421 RESID 67 (A): CA 52.120 52.120 55.045 -2.925 RESID 67 (A): CB 14.753 14.753 17.910 -3.157 RESID 67 (A): H 7.645 7.645 8.072 -0.427 RESID 68 (A): N 120.682 120.682 121.236 -0.554 RESID 68 (A): HA 4.179 4.179 3.954 0.225 RESID 68 (A): C 178.354 178.354 179.859 -1.505 RESID 68 (A): CA 52.149 52.149 54.831 -2.682 RESID 68 (A): CB 14.753 14.753 18.039 -3.286 RESID 68 (A): H 7.931 7.931 7.991 -0.060 RESID 69 (Q): N 119.129 119.129 119.124 0.005 RESID 69 (Q): HA 4.276 4.276 3.944 0.332 RESID 69 (Q): C 175.430 175.430 178.372 -2.942 RESID 69 (Q): CA 55.273 55.273 59.008 -3.735 RESID 69 (Q): CB 25.130 25.130 28.695 -3.566 RESID 69 (Q): H 8.213 8.213 8.373 -0.160 RESID 70 (A): N 122.065 122.065 121.396 0.669 RESID 70 (A): HA 4.000 4.000 3.937 0.063 RESID 70 (A): C 176.734 176.734 179.207 -2.473 RESID 70 (A): CA 52.149 52.149 54.923 -2.774 RESID 70 (A): CB 14.753 14.753 17.873 -3.120 RESID 70 (A): H 8.397 8.397 8.232 0.165 RESID 71 (C): N 115.893 115.893 118.271 -2.378 RESID 71 (C): HA 4.053 4.053 3.998 0.055 RESID 71 (C): C 173.696 173.696 176.839 -3.143 RESID 71 (C): CA 60.451 60.451 63.924 -3.473 RESID 71 (C): CB 23.485 23.485 27.604 -4.119 RESID 71 (C): H 8.169 8.169 7.906 0.263 RESID 72 (A): N 122.868 122.868 123.153 -0.285 RESID 72 (A): HA 4.260 4.260 3.963 0.297 RESID 72 (A): C 177.886 177.886 179.370 -1.484 RESID 72 (A): CA 52.033 52.033 55.511 -3.478 RESID 72 (A): CB 14.753 14.753 18.087 -3.334 RESID 72 (A): H 7.742 7.742 8.529 -0.787 RESID 73 (V): N 118.066 118.066 117.584 0.482 RESID 73 (V): HA 3.776 3.776 3.535 0.241 RESID 73 (V): C 175.696 175.696 178.159 -2.463 RESID 73 (V): CA 62.649 62.649 67.261 -4.612 RESID 73 (V): CB 28.104 28.104 31.123 -3.019 RESID 73 (V): H 8.050 8.050 8.511 -0.461 RESID 74 (G): N 109.146 109.146 106.376 2.770 RESID 74 (G): C 171.962 171.962 175.469 -3.507 RESID 74 (G): CA 44.570 44.570 47.005 -2.435 RESID 74 (G): H 8.648 8.648 8.308 0.340 RESID 75 (A): N 123.035 123.035 125.615 -2.580 RESID 75 (A): HA 4.089 4.089 4.087 0.002 RESID 75 (A): C 178.253 178.253 179.283 -1.030 RESID 75 (A): CA 52.438 52.438 54.723 -2.285 RESID 75 (A): CB 14.690 14.690 18.372 -3.682 RESID 75 (A): H 8.213 8.213 7.728 0.485 RESID 76 (I): N 120.121 120.121 116.400 3.721 RESID 76 (I): HA 3.829 3.829 3.534 0.295 RESID 76 (I): C 176.506 176.506 178.204 -1.698 RESID 76 (I): CA 61.318 61.318 64.998 -3.680 RESID 76 (I): CB 34.368 34.368 37.582 -3.214 RESID 76 (I): H 7.523 7.523 8.120 -0.597 RESID 77 (M): N 120.468 120.468 118.950 1.518 RESID 77 (M): HA 4.116 4.116 4.141 -0.025 RESID 77 (M): C 175.038 175.038 178.536 -3.498 RESID 77 (M): CA 56.314 56.314 58.773 -2.459 RESID 77 (M): CB 34.242 34.242 32.551 1.691 RESID 77 (M): H 8.239 8.239 8.402 -0.163 RESID 78 (L): N 119.389 119.389 121.145 -1.756 RESID 78 (L): HA 3.964 3.964 4.077 -0.113 RESID 78 (L): C 176.202 176.202 178.688 -2.486 RESID 78 (L): CA 54.868 54.868 58.556 -3.688 RESID 78 (L): CB 37.785 37.785 41.735 -3.950 RESID 78 (L): H 8.571 8.571 7.916 0.655 RESID 79 (G): N 105.857 105.857 106.178 -0.321 RESID 79 (G): C 173.861 173.861 175.559 -1.698 RESID 79 (G): CA 44.252 44.252 47.397 -3.145 RESID 79 (G): H 8.006 8.006 8.499 -0.493 RESID 80 (A): N 125.631 125.631 125.869 -0.238 RESID 80 (A): HA 4.295 4.295 4.109 0.186 RESID 80 (A): C 177.544 177.544 179.439 -1.895 RESID 80 (A): CA 52.004 52.004 54.870 -2.866 RESID 80 (A): CB 14.690 14.690 18.405 -3.716 RESID 80 (A): H 7.971 7.971 8.083 -0.112 RESID 81 (V): N 118.858 118.858 118.581 0.277 RESID 81 (V): HA 3.740 3.740 3.759 -0.019 RESID 81 (V): C 174.974 174.974 177.592 -2.618 RESID 81 (V): CA 63.314 63.314 65.128 -1.814 RESID 81 (V): CB 27.788 27.788 31.477 -3.689 RESID 81 (V): H 8.206 8.206 7.908 0.298 RESID 82 (Y): N 121.151 121.151 121.188 -0.037 RESID 82 (Y): HA 4.277 4.277 4.233 0.044 RESID 82 (Y): C 176.038 176.038 177.709 -1.671 RESID 82 (Y): CA 58.802 58.802 62.706 -3.904 RESID 82 (Y): CB 34.432 34.432 38.436 -4.004 RESID 82 (Y): H 8.614 8.614 8.516 0.098 RESID 83 (T): N 118.253 118.253 114.197 4.056 RESID 83 (T): HA 4.340 4.340 4.043 0.297 RESID 83 (T): CA 63.980 63.980 65.457 -1.477 RESID 83 (T): CB 65.437 65.437 68.438 -3.001 RESID 83 (T): H 8.361 8.361 8.703 -0.342 RESID 84 (M): N 121.616 121.616 122.658 -1.042 RESID 84 (M): C 175.949 175.949 177.826 -1.877 RESID 84 (M): CA 56.603 56.603 58.894 -2.291 RESID 84 (M): CB 29.180 29.180 31.894 -2.714 RESID 84 (M): H 8.053 8.053 8.497 -0.444 RESID 85 (Y): N 120.690 120.690 119.140 1.550 RESID 85 (Y): HA 4.170 4.170 4.097 0.073 RESID 85 (Y): C 173.709 173.709 177.346 -3.637 RESID 85 (Y): CA 58.484 58.484 60.973 -2.489 RESID 85 (Y): CB 34.938 34.938 38.404 -3.466 RESID 85 (Y): H 8.543 8.543 8.108 0.435 RESID 86 (S): N 115.536 115.536 114.437 1.099 RESID 86 (S): HA 3.802 3.802 4.233 -0.431 RESID 86 (S): C 174.709 174.709 177.023 -2.314 RESID 86 (S): CA 58.542 58.542 61.132 -2.590 RESID 86 (S): CB 59.243 59.243 63.479 -4.236 RESID 86 (S): H 8.422 8.422 8.151 0.271 RESID 87 (D): N 121.132 121.132 122.669 -1.537 RESID 87 (D): HA 4.349 4.349 4.354 -0.005 RESID 87 (D): C 175.177 175.177 177.713 -2.536 RESID 87 (D): CA 53.769 53.769 57.075 -3.306 RESID 87 (D): CB 36.330 36.330 40.517 -4.187 RESID 87 (D): H 8.295 8.295 8.128 0.167 RESID 88 (Y): N 122.430 122.430 119.270 3.160 RESID 88 (Y): HA 4.116 4.116 4.180 -0.064 RESID 88 (Y): C 174.772 174.772 176.177 -1.405 RESID 88 (Y): CA 58.542 58.542 59.399 -0.857 RESID 88 (Y): CB 35.128 35.128 38.750 -3.622 RESID 88 (Y): H 7.919 7.919 7.827 0.092 RESID 89 (V): N 118.321 118.321 115.935 2.386 RESID 89 (V): HA 3.426 3.426 3.690 -0.264 RESID 89 (V): C 176.101 176.101 175.285 0.816 RESID 89 (V): CA 62.794 62.794 62.796 -0.002 RESID 89 (V): CB 27.851 27.851 32.396 -4.545 RESID 89 (V): H 8.121 8.121 7.748 0.373 RESID 90 (K): N 120.272 120.272 123.624 -3.352 RESID 90 (K): HA 4.009 4.009 4.399 -0.390 RESID 90 (K): C 176.126 176.126 175.291 0.835 RESID 90 (K): CA 55.851 55.851 55.785 0.066 RESID 90 (K): CB 28.610 28.610 31.804 -3.194 RESID 90 (K): H 7.708 7.708 8.317 -0.609 RESID 91 (R): N 119.904 119.904 119.629 0.275 RESID 91 (R): HA 4.028 4.028 4.395 -0.367 RESID 91 (R): C 175.544 175.544 174.630 0.914 RESID 91 (R): CA 55.186 55.186 56.951 -1.765 RESID 91 (R): CB 26.269 26.269 31.723 -5.454 RESID 91 (R): H 7.685 7.685 7.616 0.069 RESID 92 (M): N 118.654 118.654 118.700 -0.046 RESID 92 (M): HA 4.248 4.248 4.532 -0.284 RESID 92 (M): C 174.810 174.810 174.867 -0.057 RESID 92 (M): CA 53.508 53.508 54.812 -1.304 RESID 92 (M): CB 26.016 26.016 33.611 -7.595 RESID 92 (M): H 7.790 7.790 7.996 -0.206 RESID 93 (A): N 122.890 122.890 126.676 -3.786 RESID 93 (A): HA 4.211 4.211 4.475 -0.264 RESID 93 (A): C 175.633 175.633 177.606 -1.973 RESID 93 (A): CA 49.922 49.922 52.899 -2.977 RESID 93 (A): CB 15.259 15.259 19.645 -4.386 RESID 93 (A): H 7.648 7.648 8.471 -0.823 RESID 94 (Q): N 119.315 119.315 121.353 -2.038 RESID 94 (Q): HA 4.199 4.199 4.325 -0.126 RESID 94 (Q): C 173.676 173.676 175.094 -1.418 RESID 94 (Q): CA 53.364 53.364 54.900 -1.536 RESID 94 (Q): CB 25.890 25.890 27.674 -1.784 RESID 94 (Q): H 7.887 7.887 8.391 -0.504 RESID 95 (D): N 121.546 121.546 120.142 1.404 RESID 95 (D): HA 4.560 4.560 4.259 0.301 RESID 95 (D): CA 51.484 51.484 54.934 -3.450 RESID 95 (D): CB 37.722 37.722 40.153 -2.431 RESID 95 (D): H 8.199 8.199 8.130 0.069 RESID 96 (A): N 125.033 125.033 119.305 5.728 RESID 96 (A): HA 4.255 4.255 4.022 0.233 RESID 96 (A): C 175.645 175.645 176.248 -0.603 RESID 96 (A): CA 49.777 49.777 52.761 -2.984 RESID 96 (A): CB 15.576 15.576 19.273 -3.697 RESID 96 (A): H 8.062 8.062 8.206 -0.144 RESID 97 (G): N 108.048 108.048 109.130 -1.082 RESID 97 (G): C 171.418 171.418 173.917 -2.499 RESID 97 (G): CA 42.140 42.140 45.236 -3.096 RESID 97 (G): H 8.196 8.196 8.510 -0.314 RESID 98 (E): N 121.445 121.445 119.654 1.791 RESID 98 (E): HA 4.265 4.265 4.042 0.223 RESID 98 (E): C 172.987 172.987 175.984 -2.997 RESID 98 (E): CA 53.277 53.277 56.735 -3.458 RESID 98 (E): CB 26.396 26.396 29.570 -3.174 RESID 98 (E): H 8.086 8.086 8.240 -0.154 N HA C CA CB H RESID 3 (A): 0.207 ----- -2.824 -2.607 -3.867 0.060 RESID 4 (N): 1.295 -0.027 -2.607 -2.957 -3.225 0.068 RESID 5 (R): -1.753 -0.303 -2.504 -3.557 -4.106 -0.133 RESID 6 (R): 2.099 -0.269 -1.226 -5.428 -2.925 -0.322 RESID 7 (W): -2.175 0.021 -3.640 -4.877 -3.009 -1.274 RESID 8 (W): -3.171 0.197 -2.965 -4.228 -3.245 -1.409 RESID 9 (V): -3.800 -0.145 -3.054 -5.236 -3.957 -0.562 RESID 11 (P): ----- ----- ----- -3.229 -2.898 ----- RESID 12 (D): 4.418 -0.221 -0.413 -1.942 -5.742 0.593 RESID 13 (D): -0.637 -0.179 -0.577 -3.753 -5.258 -0.564 RESID 14 (E): 0.373 -0.311 -0.670 -2.827 -4.536 -0.137 RESID 15 (D): -4.716 -0.289 -3.185 -2.083 -5.170 0.011 RESID 16 (C): -4.638 0.196 ----- -5.300 -3.469 -0.666 RESID 17 (V): 7.741 -0.444 -0.657 -0.231 -4.119 0.618 RESID 18 (S): 1.361 -0.296 ----- -1.457 -4.064 0.351 RESID 19 (E): -0.579 -0.052 -3.155 -4.282 -4.018 -1.170 RESID 20 (K): -1.136 -0.138 -5.602 -3.459 -3.071 0.050 RESID 21 (L): -0.989 -0.033 ----- -3.222 -2.556 -0.230 RESID 22 (L): -0.900 0.118 ----- -3.934 -3.290 -0.235 RESID 23 (R): 2.192 -0.024 -3.411 -2.727 -4.017 -0.110 RESID 24 (K): 0.109 0.058 -2.208 -4.042 -4.370 -0.062 RESID 25 (T): -1.444 -0.428 -0.253 -0.728 -4.771 -0.464 RESID 26 (R): -2.762 -0.237 -0.566 -1.496 -4.628 -0.655 RESID 27 (E): -2.670 0.218 -1.328 -3.759 -3.533 -1.009 RESID 28 (S): 0.520 0.384 -1.575 -4.769 -2.790 -0.735 RESID 29 (P): ----- -0.100 ----- -2.357 -2.747 ----- RESID 30 (L): -2.638 -0.325 ----- -4.362 -2.586 -0.069 RESID 31 (V): -4.235 0.335 -4.039 -10.043 -0.250 -0.965 RESID 32 (P): ----- 0.196 ----- -5.760 -3.568 ----- RESID 33 (I): 2.305 0.338 -5.127 -5.237 -3.127 0.512 RESID 34 (G): 4.865 ----- -2.952 -3.850 ----- -0.066 RESID 35 (L): -0.691 0.332 -3.029 -3.477 -3.117 0.207 RESID 36 (G): 0.311 ----- -3.322 -2.466 ----- -0.335 RESID 37 (G): -1.005 ----- -2.620 -3.016 ----- -0.537 RESID 38 (C): -1.393 -0.102 -2.009 -2.518 -4.388 -0.176 RESID 39 (L): -1.428 0.219 -3.223 -3.668 -4.156 -0.036 RESID 40 (V): 3.152 -0.079 -3.129 -2.470 -3.357 -0.512 RESID 41 (V): -2.729 0.138 -2.147 -3.093 -2.660 -0.221 RESID 42 (A): 1.153 0.210 -2.906 -3.128 -3.030 -0.373 RESID 43 (A): -1.617 -0.025 -3.186 -2.698 -3.224 0.423 RESID 44 (Y): -1.282 0.007 -3.062 -2.958 -3.864 -0.133 RESID 45 (R): -0.527 -0.158 -2.301 -3.334 -3.919 0.067 RESID 46 (I): -0.246 0.057 -2.914 -4.365 -3.915 -0.382 RESID 47 (Y): 1.322 -0.125 -2.069 -2.674 -3.480 0.347 RESID 48 (R): -1.021 -0.431 -2.049 -4.743 -4.768 -0.175 RESID 49 (L): 1.699 -0.028 -1.985 -3.927 -3.785 -0.248 RESID 50 (R): -0.308 0.042 -0.892 -2.839 -3.995 -0.553 RESID 51 (S): 3.099 0.150 -0.965 -3.037 -2.989 -0.590 RESID 52 (R): -2.028 -0.193 -1.508 -2.554 -4.022 -0.565 RESID 53 (G): -1.846 ----- -2.249 -2.769 ----- -0.129 RESID 54 (S): -0.258 0.257 -1.300 -3.787 -2.881 -0.382 RESID 55 (T): 1.002 -0.159 -1.959 -2.593 -2.595 0.024 RESID 56 (K): 3.361 0.066 -1.174 -4.138 -2.811 -0.227 RESID 57 (M): 1.530 -0.247 -1.840 -2.314 -3.590 0.297 RESID 58 (S): -1.818 0.018 -2.882 -4.558 -1.559 -0.730 RESID 59 (I): -4.859 -0.520 -2.227 0.068 -2.556 -0.636 RESID 60 (H): -5.911 -0.254 -3.128 -6.026 -4.825 -0.586 RESID 61 (L): 7.930 -0.132 ----- -2.454 -3.647 -0.042 RESID 62 (I): -1.434 -0.307 ----- -2.294 -5.132 -0.562 RESID 63 (H): -2.790 0.164 ----- -5.337 -4.575 0.190 RESID 64 (T): -4.024 -0.200 1.682 -2.554 -2.400 -0.491 RESID 65 (R): 0.944 -0.219 -1.762 -1.125 -4.698 0.342 RESID 66 (V): -3.392 0.208 -3.326 -3.969 -3.815 -0.342 RESID 67 (A): 2.419 0.098 -3.421 -2.925 -3.157 -0.427 RESID 68 (A): -0.554 0.225 -1.505 -2.682 -3.286 -0.060 RESID 69 (Q): 0.005 0.332 -2.942 -3.735 -3.566 -0.160 RESID 70 (A): 0.669 0.063 -2.473 -2.774 -3.120 0.165 RESID 71 (C): -2.378 0.055 -3.143 -3.473 -4.119 0.263 RESID 72 (A): -0.285 0.297 -1.484 -3.478 -3.334 -0.787 RESID 73 (V): 0.482 0.241 -2.463 -4.612 -3.019 -0.461 RESID 74 (G): 2.770 ----- -3.507 -2.435 ----- 0.340 RESID 75 (A): -2.580 0.002 -1.030 -2.285 -3.682 0.485 RESID 76 (I): 3.721 0.295 -1.698 -3.680 -3.214 -0.597 RESID 77 (M): 1.518 -0.025 -3.498 -2.459 1.691 -0.163 RESID 78 (L): -1.756 -0.113 -2.486 -3.688 -3.950 0.655 RESID 79 (G): -0.321 ----- -1.698 -3.145 ----- -0.493 RESID 80 (A): -0.238 0.186 -1.895 -2.866 -3.716 -0.112 RESID 81 (V): 0.277 -0.019 -2.618 -1.814 -3.689 0.298 RESID 82 (Y): -0.037 0.044 -1.671 -3.904 -4.004 0.098 RESID 83 (T): 4.056 0.297 ----- -1.477 -3.001 -0.342 RESID 84 (M): -1.042 ----- -1.877 -2.291 -2.714 -0.444 RESID 85 (Y): 1.550 0.073 -3.637 -2.489 -3.466 0.435 RESID 86 (S): 1.099 -0.431 -2.314 -2.590 -4.236 0.271 RESID 87 (D): -1.537 -0.005 -2.536 -3.306 -4.187 0.167 RESID 88 (Y): 3.160 -0.064 -1.405 -0.857 -3.622 0.092 RESID 89 (V): 2.386 -0.264 0.816 -0.002 -4.545 0.373 RESID 90 (K): -3.352 -0.390 0.835 0.066 -3.194 -0.609 RESID 91 (R): 0.275 -0.367 0.914 -1.765 -5.454 0.069 RESID 92 (M): -0.046 -0.284 -0.057 -1.304 -7.595 -0.206 RESID 93 (A): -3.786 -0.264 -1.973 -2.977 -4.386 -0.823 RESID 94 (Q): -2.038 -0.126 -1.418 -1.536 -1.784 -0.504 RESID 95 (D): 1.404 0.301 ----- -3.450 -2.431 0.069 RESID 96 (A): 5.728 0.233 -0.603 -2.984 -3.697 -0.144 RESID 97 (G): -1.082 ----- -2.499 -3.096 ----- -0.314 RESID 98 (E): 1.791 0.223 -2.997 -3.458 -3.174 -0.154 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 93 Average Difference: 0.150 +/- 2.607 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 100 Average Difference: 0.002 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 2.462 ppm Count: 83 Average Difference: 2.119 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 3.450 ppm Count: 96 Average Difference: 3.139 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 3.737 ppm Count: 89 Average Difference: 3.569 +/- 1.114 ppm DATA CS_STAT_INFO HN RMS: 0.472 ppm Count: 93 Average Difference: 0.207 +/- 0.427 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 121.275 -5.041 RESID 2 (S): HA 4.828 4.828 4.533 0.295 RESID 2 (S): C 171.696 171.696 173.398 -1.702 RESID 2 (S): CA 55.273 55.273 59.317 -4.044 RESID 2 (S): CB 60.624 60.624 63.637 -3.013 RESID 2 (S): H 7.958 7.958 8.857 -0.899 RESID 3 (A): N 125.895 125.895 126.396 -0.501 RESID 3 (A): C 174.633 174.633 175.549 -0.916 RESID 3 (A): CA 49.719 49.719 52.892 -3.173 RESID 3 (A): CB 15.512 15.512 18.476 -2.964 RESID 3 (A): H 8.273 8.273 8.270 0.003 RESID 4 (N): N 118.166 118.166 119.280 -1.114 RESID 4 (N): HA 4.600 4.600 4.803 -0.203 RESID 4 (N): C 172.089 172.089 173.974 -1.885 RESID 4 (N): CA 50.269 50.269 52.620 -2.351 RESID 4 (N): CB 35.571 35.571 39.051 -3.480 RESID 4 (N): H 8.307 8.307 8.350 -0.043 RESID 5 (R): N 121.553 121.553 122.354 -0.801 RESID 5 (R): HA 4.169 4.169 4.469 -0.300 RESID 5 (R): C 173.013 173.013 174.987 -1.974 RESID 5 (R): CA 52.814 52.814 55.549 -2.735 RESID 5 (R): CB 27.218 27.218 30.985 -3.767 RESID 5 (R): H 8.058 8.058 8.355 -0.297 RESID 6 (R): N 122.689 122.689 121.349 1.340 RESID 6 (R): HA 3.941 3.941 4.623 -0.682 RESID 6 (R): C 173.392 173.392 175.504 -2.112 RESID 6 (R): CA 52.265 52.265 55.934 -3.669 RESID 6 (R): CB 26.206 26.206 30.614 -4.408 RESID 6 (R): H 8.122 8.122 8.554 -0.432 RESID 7 (W): N 120.901 120.901 125.124 -4.223 RESID 7 (W): HA 4.418 4.418 4.615 -0.197 RESID 7 (W): C 172.557 172.557 175.653 -3.096 RESID 7 (W): CA 54.521 54.521 56.752 -2.231 RESID 7 (W): CB 26.079 26.079 30.868 -4.789 RESID 7 (W): H 7.585 7.585 8.496 -0.911 RESID 8 (W): N 118.192 118.192 125.004 -6.812 RESID 8 (W): HA 4.451 4.451 4.172 0.279 RESID 8 (W): C 171.456 171.456 175.186 -3.730 RESID 8 (W): CA 53.942 53.942 56.975 -3.033 RESID 8 (W): CB 25.510 25.510 28.764 -3.254 RESID 8 (W): H 6.811 6.811 7.650 -0.839 RESID 9 (V): N 122.005 122.005 120.051 1.954 RESID 9 (V): HA 4.152 4.152 4.624 -0.472 RESID 9 (V): C 170.671 170.671 174.897 -4.226 RESID 9 (V): CA 56.083 56.083 59.858 -3.775 RESID 9 (V): CB 29.180 29.180 31.837 -2.657 RESID 9 (V): H 6.949 6.949 7.933 -0.984 RESID 11 (P): CA 60.332 60.332 62.329 -1.997 RESID 11 (P): CB 29.383 29.383 30.870 -1.487 RESID 12 (D): N 119.443 119.443 122.045 -2.602 RESID 12 (D): HA 4.524 4.524 4.286 0.238 RESID 12 (D): C 174.215 174.215 175.774 -1.559 RESID 12 (D): CA 51.426 51.426 55.275 -3.849 RESID 12 (D): CB 37.279 37.279 40.817 -3.538 RESID 12 (D): H 8.241 8.241 8.309 -0.068 RESID 13 (D): N 119.369 119.369 124.426 -5.057 RESID 13 (D): HA 4.580 4.580 4.528 0.052 RESID 13 (D): C 175.379 175.379 177.365 -1.986 RESID 13 (D): CA 51.107 51.107 55.949 -4.842 RESID 13 (D): CB 37.342 37.342 41.381 -4.039 RESID 13 (D): H 7.980 7.980 8.571 -0.591 RESID 14 (E): N 121.036 121.036 118.537 2.499 RESID 14 (E): HA 4.160 4.160 4.319 -0.160 RESID 14 (E): C 173.633 173.633 175.185 -1.552 RESID 14 (E): CA 54.116 54.116 57.105 -2.989 RESID 14 (E): CB 26.206 26.206 28.645 -2.439 RESID 14 (E): H 8.197 8.197 8.391 -0.194 RESID 15 (D): N 120.130 120.130 123.015 -2.885 RESID 15 (D): HA 4.642 4.642 4.674 -0.032 RESID 15 (D): C 173.595 173.595 176.313 -2.718 RESID 15 (D): CA 51.455 51.455 53.477 -2.022 RESID 15 (D): CB 37.469 37.469 42.046 -4.577 RESID 15 (D): H 8.308 8.308 7.948 0.360 RESID 16 (C): N 118.700 118.700 123.558 -4.858 RESID 16 (C): HA 4.451 4.451 4.354 0.097 RESID 16 (C): CA 55.736 55.736 60.350 -4.614 RESID 16 (C): CB 24.687 24.687 27.500 -2.813 RESID 16 (C): H 7.968 7.968 8.486 -0.518 RESID 17 (V): N 123.275 123.275 112.939 10.336 RESID 17 (V): HA 3.728 3.728 4.400 -0.672 RESID 17 (V): C 174.430 174.430 176.064 -1.634 RESID 17 (V): CA 62.504 62.504 63.363 -0.859 RESID 17 (V): CB 28.231 28.231 32.825 -4.594 RESID 17 (V): H 8.550 8.550 7.940 0.610 RESID 18 (S): N 116.499 116.499 115.806 0.693 RESID 18 (S): HA 3.822 3.822 4.110 -0.288 RESID 18 (S): CA 58.484 58.484 59.701 -1.217 RESID 18 (S): CB 59.109 59.109 63.396 -4.287 RESID 18 (S): H 8.447 8.447 8.035 0.412 RESID 19 (E): N 121.940 121.940 120.024 1.916 RESID 19 (E): HA 4.010 4.010 4.009 0.001 RESID 19 (E): C 175.544 175.544 178.569 -3.025 RESID 19 (E): CA 55.620 55.620 59.400 -3.780 RESID 19 (E): CB 25.447 25.447 29.480 -4.033 RESID 19 (E): H 7.686 7.686 8.833 -1.147 RESID 20 (K): N 119.855 119.855 121.423 -1.568 RESID 20 (K): HA 3.920 3.920 4.068 -0.148 RESID 20 (K): C 173.696 173.696 178.890 -5.194 RESID 20 (K): CA 56.054 56.054 59.070 -3.016 RESID 20 (K): CB 28.927 28.927 31.946 -3.019 RESID 20 (K): H 7.898 7.898 7.677 0.221 RESID 21 (L): N 119.542 119.542 120.906 -1.364 RESID 21 (L): HA 4.041 4.041 4.083 -0.042 RESID 21 (L): CA 54.347 54.347 57.606 -3.259 RESID 21 (L): CB 38.418 38.418 41.186 -2.768 RESID 21 (L): H 8.056 8.056 8.281 -0.225 RESID 22 (L): N 120.384 120.384 119.606 0.778 RESID 22 (L): HA 4.050 4.050 3.806 0.244 RESID 22 (L): CA 54.347 54.347 58.364 -4.017 RESID 22 (L): CB 37.912 37.912 41.864 -3.952 RESID 22 (L): H 8.097 8.097 8.309 -0.212 RESID 23 (R): N 119.486 119.486 117.819 1.667 RESID 23 (R): HA 3.995 3.995 4.118 -0.123 RESID 23 (R): C 175.443 175.443 177.951 -2.508 RESID 23 (R): CA 55.822 55.822 58.573 -2.751 RESID 23 (R): CB 26.332 26.332 30.199 -3.867 RESID 23 (R): H 8.032 8.032 8.047 -0.015 RESID 24 (K): N 119.009 119.009 119.087 -0.078 RESID 24 (K): HA 4.140 4.140 4.072 0.068 RESID 24 (K): C 175.633 175.633 178.376 -2.743 RESID 24 (K): CA 54.723 54.723 59.011 -4.288 RESID 24 (K): CB 28.610 28.610 32.569 -3.959 RESID 24 (K): H 7.860 7.860 7.802 0.058 RESID 25 (T): N 112.776 112.776 114.617 -1.841 RESID 25 (T): HA 4.005 4.005 4.050 -0.045 RESID 25 (T): C 172.646 172.646 175.340 -2.694 RESID 25 (T): CA 61.810 61.810 64.821 -3.011 RESID 25 (T): CB 65.753 65.753 69.126 -3.373 RESID 25 (T): H 7.867 7.867 8.192 -0.325 RESID 26 (R): N 119.996 119.996 122.190 -2.194 RESID 26 (R): HA 4.147 4.147 4.072 0.075 RESID 26 (R): C 174.278 174.278 175.353 -1.075 RESID 26 (R): CA 54.347 54.347 57.538 -3.191 RESID 26 (R): CB 27.028 27.028 29.119 -2.091 RESID 26 (R): H 7.765 7.765 8.339 -0.574 RESID 27 (E): N 118.067 118.067 119.896 -1.829 RESID 27 (E): HA 4.287 4.287 4.412 -0.125 RESID 27 (E): C 173.582 173.582 175.350 -1.768 RESID 27 (E): CA 53.364 53.364 55.260 -1.896 RESID 27 (E): CB 26.206 26.206 31.547 -5.341 RESID 27 (E): H 7.764 7.764 8.544 -0.780 RESID 28 (S): N 115.900 115.900 118.155 -2.255 RESID 28 (S): HA 4.740 4.740 4.537 0.203 RESID 28 (S): C 170.481 170.481 173.429 -2.948 RESID 28 (S): CA 53.132 53.132 57.558 -4.426 RESID 28 (S): CB 60.624 60.624 63.572 -2.948 RESID 28 (S): H 7.630 7.630 8.494 -0.864 RESID 29 (P): HA 4.536 4.536 4.609 -0.073 RESID 29 (P): CA 60.291 60.291 62.751 -2.460 RESID 29 (P): CB 29.447 29.447 32.395 -2.948 RESID 30 (L): N 120.365 120.365 115.809 4.556 RESID 30 (L): HA 4.209 4.209 4.436 -0.227 RESID 30 (L): CA 52.756 52.756 57.161 -4.405 RESID 30 (L): CB 38.924 38.924 42.124 -3.200 RESID 30 (L): H 8.034 8.034 8.210 -0.176 RESID 31 (V): N 117.988 117.988 122.033 -4.045 RESID 31 (V): HA 4.233 4.233 3.769 0.464 RESID 31 (V): C 171.899 171.899 175.805 -3.906 RESID 31 (V): CA 57.587 57.587 68.081 -10.494 RESID 31 (V): CB 28.710 28.710 29.674 -0.964 RESID 31 (V): H 7.499 7.499 8.243 -0.744 RESID 32 (P): HA 4.537 4.537 4.343 0.194 RESID 32 (P): CA 60.096 60.096 65.800 -5.704 RESID 32 (P): CB 27.750 27.750 31.332 -3.582 RESID 33 (I): N 121.507 121.507 119.325 2.182 RESID 33 (I): HA 3.919 3.919 3.545 0.374 RESID 33 (I): C 173.025 173.025 178.260 -5.235 RESID 33 (I): CA 59.872 59.872 65.088 -5.216 RESID 33 (I): CB 34.495 34.495 37.569 -3.075 RESID 33 (I): H 7.982 7.982 7.566 0.416 RESID 34 (G): N 111.381 111.381 106.724 4.657 RESID 34 (G): C 172.987 172.987 175.752 -2.765 RESID 34 (G): CA 43.008 43.008 46.865 -3.857 RESID 34 (G): H 8.540 8.540 8.675 -0.135 RESID 35 (L): N 122.626 122.626 123.256 -0.630 RESID 35 (L): HA 4.249 4.249 3.872 0.377 RESID 35 (L): C 175.637 175.637 178.792 -3.155 RESID 35 (L): CA 54.232 54.232 57.661 -3.429 RESID 35 (L): CB 38.608 38.608 41.473 -2.865 RESID 35 (L): H 7.964 7.964 7.727 0.237 RESID 36 (G): N 106.708 106.708 106.286 0.422 RESID 36 (G): C 172.647 172.647 176.144 -3.497 RESID 36 (G): CA 44.426 44.426 47.449 -3.023 RESID 36 (G): H 8.521 8.521 8.715 -0.194 RESID 37 (G): N 108.586 108.586 107.944 0.642 RESID 37 (G): C 173.291 173.291 175.691 -2.400 RESID 37 (G): CA 44.136 44.136 46.671 -2.535 RESID 37 (G): H 8.270 8.270 8.399 -0.129 RESID 38 (C): N 119.678 119.678 121.416 -1.738 RESID 38 (C): HA 4.244 4.244 4.225 0.019 RESID 38 (C): C 174.215 174.215 176.084 -1.869 RESID 38 (C): CA 59.236 59.236 63.635 -4.399 RESID 38 (C): CB 23.359 23.359 27.966 -4.607 RESID 38 (C): H 7.836 7.836 7.712 0.124 RESID 39 (L): N 120.798 120.798 121.180 -0.382 RESID 39 (L): HA 4.113 4.113 3.894 0.219 RESID 39 (L): C 175.506 175.506 178.944 -3.438 RESID 39 (L): CA 54.868 54.868 58.310 -3.442 RESID 39 (L): CB 37.849 37.849 41.997 -4.148 RESID 39 (L): H 7.999 7.999 8.093 -0.094 RESID 40 (V): N 118.510 118.510 119.011 -0.501 RESID 40 (V): HA 3.596 3.596 3.687 -0.091 RESID 40 (V): C 174.544 174.544 177.811 -3.267 RESID 40 (V): CA 63.719 63.719 65.618 -1.899 RESID 40 (V): CB 27.914 27.914 30.754 -2.840 RESID 40 (V): H 7.803 7.803 8.131 -0.328 RESID 41 (V): N 119.131 119.131 120.497 -1.366 RESID 41 (V): HA 3.692 3.692 3.512 0.180 RESID 41 (V): C 175.924 175.924 178.134 -2.210 RESID 41 (V): CA 63.459 63.459 67.457 -3.998 RESID 41 (V): CB 28.041 28.041 31.486 -3.445 RESID 41 (V): H 7.624 7.624 8.177 -0.553 RESID 42 (A): N 122.172 122.172 120.540 1.632 RESID 42 (A): HA 4.105 4.105 3.839 0.266 RESID 42 (A): C 176.582 176.582 179.215 -2.633 RESID 42 (A): CA 52.265 52.265 55.312 -3.047 RESID 42 (A): CB 14.880 14.880 17.816 -2.936 RESID 42 (A): H 8.008 8.008 8.222 -0.214 RESID 43 (A): N 119.990 119.990 122.041 -2.051 RESID 43 (A): HA 3.991 3.991 4.016 -0.025 RESID 43 (A): C 176.455 176.455 179.264 -2.809 RESID 43 (A): CA 52.293 52.293 54.958 -2.665 RESID 43 (A): CB 14.880 14.880 17.967 -3.087 RESID 43 (A): H 8.400 8.400 7.700 0.700 RESID 44 (Y): N 118.221 118.221 120.413 -2.192 RESID 44 (Y): HA 4.219 4.219 4.057 0.162 RESID 44 (Y): C 175.177 175.177 177.913 -2.736 RESID 44 (Y): CA 58.281 58.281 61.054 -2.773 RESID 44 (Y): CB 34.622 34.622 38.249 -3.627 RESID 44 (Y): H 8.345 8.345 8.729 -0.384 RESID 45 (R): N 119.104 119.104 119.335 -0.231 RESID 45 (R): HA 3.833 3.833 3.643 0.190 RESID 45 (R): C 176.531 176.531 178.394 -1.863 RESID 45 (R): CA 56.430 56.430 58.675 -2.245 RESID 45 (R): CB 26.206 26.206 29.813 -3.607 RESID 45 (R): H 8.275 8.275 7.746 0.529 RESID 46 (I): N 119.719 119.719 120.031 -0.312 RESID 46 (I): HA 3.701 3.701 3.551 0.150 RESID 46 (I): C 174.873 174.873 177.892 -3.019 RESID 46 (I): CA 61.434 61.434 65.639 -4.205 RESID 46 (I): CB 33.862 33.862 37.733 -3.871 RESID 46 (I): H 8.119 8.119 8.026 0.093 RESID 47 (Y): N 121.419 121.419 119.497 1.922 RESID 47 (Y): HA 3.982 3.982 3.938 0.044 RESID 47 (Y): C 175.544 175.544 177.054 -1.510 RESID 47 (Y): CA 58.599 58.599 61.662 -3.063 RESID 47 (Y): CB 34.875 34.875 38.297 -3.422 RESID 47 (Y): H 8.383 8.383 8.459 -0.076 RESID 48 (R): N 118.278 118.278 118.354 -0.076 RESID 48 (R): HA 3.692 3.692 3.990 -0.298 RESID 48 (R): C 175.671 175.671 178.540 -2.869 RESID 48 (R): CA 54.955 54.955 58.718 -3.763 RESID 48 (R): CB 25.953 25.953 29.712 -3.759 RESID 48 (R): H 8.074 8.074 7.901 0.173 RESID 49 (L): N 120.350 120.350 118.568 1.782 RESID 49 (L): HA 4.148 4.148 3.949 0.199 RESID 49 (L): C 175.772 175.772 178.010 -2.238 RESID 49 (L): CA 53.508 53.508 57.802 -4.294 RESID 49 (L): CB 38.481 38.481 42.177 -3.696 RESID 49 (L): H 7.744 7.744 7.978 -0.234 RESID 50 (R): N 117.990 117.990 117.560 0.430 RESID 50 (R): HA 4.154 4.154 3.782 0.372 RESID 50 (R): C 174.139 174.139 176.021 -1.882 RESID 50 (R): CA 54.058 54.058 58.119 -4.061 RESID 50 (R): CB 26.206 26.206 28.819 -2.613 RESID 50 (R): H 7.686 7.686 8.322 -0.636 RESID 51 (S): N 115.124 115.124 116.948 -1.824 RESID 51 (S): HA 4.274 4.274 4.522 -0.248 RESID 51 (S): C 172.392 172.392 173.609 -1.217 RESID 51 (S): CA 56.112 56.112 57.440 -1.328 RESID 51 (S): CB 60.075 60.075 64.511 -4.436 RESID 51 (S): H 7.873 7.873 8.203 -0.330 RESID 52 (R): N 122.132 122.132 124.850 -2.718 RESID 52 (R): HA 4.276 4.276 4.288 -0.012 RESID 52 (R): C 174.316 174.316 176.379 -2.063 RESID 52 (R): CA 53.422 53.422 56.734 -3.312 RESID 52 (R): CB 26.332 26.332 30.283 -3.951 RESID 52 (R): H 7.923 7.923 8.548 -0.625 RESID 53 (G): N 108.907 108.907 110.887 -1.980 RESID 53 (G): C 171.405 171.405 172.375 -0.970 RESID 53 (G): CA 42.459 42.459 45.028 -2.569 RESID 53 (G): H 8.142 8.142 8.237 -0.095 RESID 54 (S): N 115.609 115.609 114.742 0.867 RESID 54 (S): HA 4.470 4.470 4.628 -0.158 RESID 54 (S): C 172.367 172.367 173.765 -1.398 RESID 54 (S): CA 55.504 55.504 58.064 -2.560 RESID 54 (S): CB 60.537 60.537 64.633 -4.096 RESID 54 (S): H 8.042 8.042 8.317 -0.275 RESID 55 (T): N 117.148 117.148 113.645 3.503 RESID 55 (T): HA 4.244 4.244 4.062 0.182 RESID 55 (T): C 171.785 171.785 173.316 -1.531 RESID 55 (T): CA 59.612 59.612 63.260 -3.648 RESID 55 (T): CB 66.322 66.322 68.436 -2.114 RESID 55 (T): H 8.123 8.123 8.618 -0.495 RESID 56 (K): N 123.462 123.462 120.745 2.717 RESID 56 (K): HA 4.244 4.244 4.301 -0.057 RESID 56 (K): C 173.848 173.848 175.562 -1.714 RESID 56 (K): CA 53.566 53.566 57.100 -3.534 RESID 56 (K): CB 29.117 29.117 33.050 -3.933 RESID 56 (K): H 8.184 8.184 8.208 -0.024 RESID 57 (M): N 121.145 121.145 117.361 3.784 RESID 57 (M): HA 4.425 4.425 4.826 -0.401 RESID 57 (M): C 172.835 172.835 174.998 -2.163 RESID 57 (M): CA 52.930 52.930 55.194 -2.264 RESID 57 (M): CB 29.876 29.876 33.844 -3.968 RESID 57 (M): H 8.153 8.153 7.805 0.348 RESID 58 (S): N 116.811 116.811 116.961 -0.150 RESID 58 (S): HA 4.470 4.470 4.238 0.232 RESID 58 (S): C 171.620 171.620 173.816 -2.196 RESID 58 (S): CA 55.041 55.041 58.711 -3.670 RESID 58 (S): CB 60.653 60.653 61.834 -1.181 RESID 58 (S): H 7.895 7.895 8.791 -0.896 RESID 59 (I): N 122.346 122.346 114.436 7.910 RESID 59 (I): HA 3.990 3.990 3.756 0.234 RESID 59 (I): C 173.127 173.127 174.638 -1.511 RESID 59 (I): CA 58.542 58.542 61.273 -2.732 RESID 59 (I): CB 34.938 34.938 35.398 -0.460 RESID 59 (I): H 8.110 8.110 8.027 0.083 RESID 60 (H): N 121.006 121.006 120.211 0.795 RESID 60 (H): HA 4.014 4.014 4.277 -0.263 RESID 60 (H): C 172.443 172.443 173.621 -1.178 RESID 60 (H): CA 53.364 53.364 56.942 -3.578 RESID 60 (H): CB 25.510 25.510 29.416 -3.906 RESID 60 (H): H 8.235 8.235 8.513 -0.278 RESID 61 (L): N 120.472 120.472 127.852 -7.380 RESID 61 (L): HA 4.189 4.189 4.388 -0.199 RESID 61 (L): CA 53.190 53.190 55.373 -2.183 RESID 61 (L): CB 38.864 38.864 43.165 -4.301 RESID 61 (L): H 8.045 8.045 8.410 -0.365 RESID 62 (I): N 117.281 117.281 116.301 0.980 RESID 62 (I): HA 3.897 3.897 3.718 0.179 RESID 62 (I): CA 59.149 59.149 62.615 -3.466 RESID 62 (I): CB 34.432 34.432 37.364 -2.932 RESID 62 (I): H 7.555 7.555 8.044 -0.489 RESID 63 (H): N 119.488 119.488 119.383 0.105 RESID 63 (H): HA 4.637 4.637 4.228 0.409 RESID 63 (H): CA 52.438 52.438 57.224 -4.786 RESID 63 (H): CB 25.130 25.130 29.338 -4.208 RESID 63 (H): H 8.179 8.179 8.501 -0.322 RESID 64 (T): N 112.132 112.132 110.209 1.923 RESID 64 (T): HA 4.296 4.296 4.350 -0.054 RESID 64 (T): C 175.063 175.063 173.972 1.091 RESID 64 (T): CA 58.802 58.802 61.672 -2.870 RESID 64 (T): CB 67.588 67.588 69.845 -2.257 RESID 64 (T): H 7.576 7.576 7.795 -0.219 RESID 65 (R): N 123.493 123.493 121.202 2.291 RESID 65 (R): HA 4.296 4.296 3.962 0.334 RESID 65 (R): C 175.633 175.633 176.804 -1.171 RESID 65 (R): CA 55.331 55.331 57.726 -2.395 RESID 65 (R): CB 26.143 26.143 29.554 -3.411 RESID 65 (R): H 8.713 8.713 8.486 0.227 RESID 66 (V): N 117.974 117.974 120.452 -2.478 RESID 66 (V): HA 3.997 3.997 3.537 0.460 RESID 66 (V): C 174.215 174.215 177.217 -3.002 RESID 66 (V): CA 61.694 61.694 66.646 -4.952 RESID 66 (V): CB 28.041 28.041 31.484 -3.443 RESID 66 (V): H 7.987 7.987 8.540 -0.553 RESID 67 (A): N 123.016 123.016 120.607 2.409 RESID 67 (A): HA 4.000 4.000 3.908 0.092 RESID 67 (A): C 175.367 175.367 179.257 -3.890 RESID 67 (A): CA 52.120 52.120 55.179 -3.059 RESID 67 (A): CB 14.753 14.753 17.812 -3.059 RESID 67 (A): H 7.645 7.645 8.305 -0.660 RESID 68 (A): N 120.682 120.682 120.638 0.044 RESID 68 (A): HA 4.179 4.179 3.704 0.475 RESID 68 (A): C 178.354 178.354 179.342 -0.988 RESID 68 (A): CA 52.149 52.149 55.029 -2.880 RESID 68 (A): CB 14.753 14.753 18.008 -3.255 RESID 68 (A): H 7.931 7.931 7.471 0.460 RESID 69 (Q): N 119.129 119.129 119.277 -0.148 RESID 69 (Q): HA 4.276 4.276 3.802 0.474 RESID 69 (Q): C 175.430 175.430 178.035 -2.605 RESID 69 (Q): CA 55.273 55.273 58.788 -3.515 RESID 69 (Q): CB 25.130 25.130 28.554 -3.424 RESID 69 (Q): H 8.213 8.213 7.963 0.250 RESID 70 (A): N 122.065 122.065 120.321 1.744 RESID 70 (A): HA 4.000 4.000 3.727 0.273 RESID 70 (A): C 176.734 176.734 178.721 -1.987 RESID 70 (A): CA 52.149 52.149 54.406 -2.257 RESID 70 (A): CB 14.753 14.753 17.394 -2.641 RESID 70 (A): H 8.397 8.397 8.384 0.013 RESID 71 (C): N 115.893 115.893 117.037 -1.144 RESID 71 (C): HA 4.053 4.053 3.966 0.087 RESID 71 (C): C 173.696 173.696 176.580 -2.884 RESID 71 (C): CA 60.451 60.451 62.222 -1.771 RESID 71 (C): CB 23.485 23.485 26.462 -2.977 RESID 71 (C): H 8.169 8.169 7.678 0.491 RESID 72 (A): N 122.868 122.868 123.196 -0.328 RESID 72 (A): HA 4.260 4.260 4.000 0.260 RESID 72 (A): C 177.886 177.886 179.210 -1.324 RESID 72 (A): CA 52.033 52.033 55.421 -3.388 RESID 72 (A): CB 14.753 14.753 18.045 -3.292 RESID 72 (A): H 7.742 7.742 8.362 -0.620 RESID 73 (V): N 118.066 118.066 115.249 2.817 RESID 73 (V): HA 3.776 3.776 3.583 0.193 RESID 73 (V): C 175.696 175.696 177.584 -1.888 RESID 73 (V): CA 62.649 62.649 65.648 -2.999 RESID 73 (V): CB 28.104 28.104 30.884 -2.780 RESID 73 (V): H 8.050 8.050 8.071 -0.021 RESID 74 (G): N 109.146 109.146 108.442 0.704 RESID 74 (G): C 171.962 171.962 175.457 -3.495 RESID 74 (G): CA 44.570 44.570 46.863 -2.293 RESID 74 (G): H 8.648 8.648 7.704 0.944 RESID 75 (A): N 123.035 123.035 124.886 -1.851 RESID 75 (A): HA 4.089 4.089 3.913 0.176 RESID 75 (A): C 178.253 178.253 179.571 -1.318 RESID 75 (A): CA 52.438 52.438 54.867 -2.429 RESID 75 (A): CB 14.690 14.690 18.226 -3.536 RESID 75 (A): H 8.213 8.213 8.016 0.197 RESID 76 (I): N 120.121 120.121 119.161 0.960 RESID 76 (I): HA 3.829 3.829 3.455 0.374 RESID 76 (I): C 176.506 176.506 178.197 -1.691 RESID 76 (I): CA 61.318 61.318 65.786 -4.468 RESID 76 (I): CB 34.368 34.368 37.702 -3.334 RESID 76 (I): H 7.523 7.523 8.085 -0.562 RESID 77 (M): N 120.468 120.468 116.555 3.913 RESID 77 (M): HA 4.116 4.116 4.140 -0.024 RESID 77 (M): C 175.038 175.038 178.859 -3.821 RESID 77 (M): CA 56.314 56.314 58.153 -1.839 RESID 77 (M): CB 34.242 34.242 31.663 2.579 RESID 77 (M): H 8.239 8.239 8.098 0.141 RESID 78 (L): N 119.389 119.389 120.917 -1.528 RESID 78 (L): HA 3.964 3.964 4.038 -0.074 RESID 78 (L): C 176.202 176.202 178.464 -2.262 RESID 78 (L): CA 54.868 54.868 58.200 -3.332 RESID 78 (L): CB 37.785 37.785 41.714 -3.929 RESID 78 (L): H 8.571 8.571 8.265 0.306 RESID 79 (G): N 105.857 105.857 106.053 -0.196 RESID 79 (G): C 173.861 173.861 175.691 -1.830 RESID 79 (G): CA 44.252 44.252 47.271 -3.019 RESID 79 (G): H 8.006 8.006 8.278 -0.272 RESID 80 (A): N 125.631 125.631 125.835 -0.204 RESID 80 (A): HA 4.295 4.295 4.146 0.148 RESID 80 (A): C 177.544 177.544 179.616 -2.072 RESID 80 (A): CA 52.004 52.004 54.859 -2.856 RESID 80 (A): CB 14.690 14.690 18.411 -3.721 RESID 80 (A): H 7.971 7.971 8.236 -0.265 RESID 81 (V): N 118.858 118.858 119.710 -0.852 RESID 81 (V): HA 3.740 3.740 3.626 0.114 RESID 81 (V): C 174.974 174.974 178.137 -3.163 RESID 81 (V): CA 63.314 63.314 66.992 -3.678 RESID 81 (V): CB 27.788 27.788 31.030 -3.242 RESID 81 (V): H 8.206 8.206 7.943 0.263 RESID 82 (Y): N 121.151 121.151 119.816 1.335 RESID 82 (Y): HA 4.277 4.277 4.046 0.231 RESID 82 (Y): C 176.038 176.038 177.859 -1.821 RESID 82 (Y): CA 58.802 58.802 62.114 -3.312 RESID 82 (Y): CB 34.432 34.432 38.142 -3.710 RESID 82 (Y): H 8.614 8.614 8.841 -0.227 RESID 83 (T): N 118.253 118.253 112.450 5.803 RESID 83 (T): HA 4.340 4.340 3.911 0.429 RESID 83 (T): CA 63.980 63.980 66.197 -2.217 RESID 83 (T): CB 65.437 65.437 68.854 -3.417 RESID 83 (T): H 8.361 8.361 8.390 -0.029 RESID 84 (M): N 121.616 121.616 123.038 -1.422 RESID 84 (M): C 175.949 175.949 178.272 -2.323 RESID 84 (M): CA 56.603 56.603 60.112 -3.509 RESID 84 (M): CB 29.180 29.180 32.371 -3.191 RESID 84 (M): H 8.053 8.053 8.472 -0.419 RESID 85 (Y): N 120.690 120.690 119.081 1.609 RESID 85 (Y): HA 4.170 4.170 3.925 0.245 RESID 85 (Y): C 173.709 173.709 177.812 -4.103 RESID 85 (Y): CA 58.484 58.484 61.945 -3.461 RESID 85 (Y): CB 34.938 34.938 38.214 -3.276 RESID 85 (Y): H 8.543 8.543 8.570 -0.027 RESID 86 (S): N 115.536 115.536 114.653 0.883 RESID 86 (S): HA 3.802 3.802 3.828 -0.026 RESID 86 (S): C 174.709 174.709 176.955 -2.246 RESID 86 (S): CA 58.542 58.542 61.760 -3.218 RESID 86 (S): CB 59.243 59.243 62.815 -3.572 RESID 86 (S): H 8.422 8.422 8.429 -0.007 RESID 87 (D): N 121.132 121.132 122.710 -1.578 RESID 87 (D): HA 4.349 4.349 4.326 0.023 RESID 87 (D): C 175.177 175.177 177.845 -2.668 RESID 87 (D): CA 53.769 53.769 56.700 -2.931 RESID 87 (D): CB 36.330 36.330 40.549 -4.219 RESID 87 (D): H 8.295 8.295 8.256 0.039 RESID 88 (Y): N 122.430 122.430 118.557 3.873 RESID 88 (Y): HA 4.116 4.116 4.114 0.002 RESID 88 (Y): C 174.772 174.772 176.386 -1.614 RESID 88 (Y): CA 58.542 58.542 60.567 -2.025 RESID 88 (Y): CB 35.128 35.128 38.589 -3.461 RESID 88 (Y): H 7.919 7.919 8.018 -0.099 RESID 89 (V): N 118.321 118.321 118.989 -0.668 RESID 89 (V): HA 3.426 3.426 3.847 -0.421 RESID 89 (V): C 176.101 176.101 176.513 -0.412 RESID 89 (V): CA 62.794 62.794 63.941 -1.147 RESID 89 (V): CB 27.851 27.851 32.148 -4.296 RESID 89 (V): H 8.121 8.121 7.630 0.491 RESID 90 (K): N 120.272 120.272 127.440 -7.168 RESID 90 (K): HA 4.009 4.009 4.319 -0.310 RESID 90 (K): C 176.126 176.126 175.616 0.510 RESID 90 (K): CA 55.851 55.851 56.121 -0.270 RESID 90 (K): CB 28.610 28.610 30.768 -2.158 RESID 90 (K): H 7.708 7.708 8.695 -0.987 RESID 91 (R): N 119.904 119.904 121.321 -1.417 RESID 91 (R): HA 4.028 4.028 4.436 -0.408 RESID 91 (R): C 175.544 175.544 174.252 1.292 RESID 91 (R): CA 55.186 55.186 56.438 -1.252 RESID 91 (R): CB 26.269 26.269 31.158 -4.889 RESID 91 (R): H 7.685 7.685 7.904 -0.219 RESID 92 (M): N 118.654 118.654 121.351 -2.697 RESID 92 (M): HA 4.248 4.248 4.721 -0.473 RESID 92 (M): C 174.810 174.810 174.628 0.182 RESID 92 (M): CA 53.508 53.508 55.121 -1.613 RESID 92 (M): CB 26.016 26.016 34.903 -8.886 RESID 92 (M): H 7.790 7.790 7.899 -0.109 RESID 93 (A): N 122.890 122.890 123.357 -0.467 RESID 93 (A): HA 4.211 4.211 4.766 -0.555 RESID 93 (A): C 175.633 175.633 176.159 -0.526 RESID 93 (A): CA 49.922 49.922 51.584 -1.662 RESID 93 (A): CB 15.259 15.259 20.760 -5.501 RESID 93 (A): H 7.648 7.648 8.720 -1.072 RESID 94 (Q): N 119.315 119.315 120.882 -1.567 RESID 94 (Q): HA 4.199 4.199 4.286 -0.087 RESID 94 (Q): C 173.676 173.676 175.042 -1.366 RESID 94 (Q): CA 53.364 53.364 55.915 -2.551 RESID 94 (Q): CB 25.890 25.890 27.879 -1.989 RESID 94 (Q): H 7.887 7.887 8.538 -0.651 RESID 95 (D): N 121.546 121.546 122.384 -0.838 RESID 95 (D): HA 4.560 4.560 4.521 0.039 RESID 95 (D): CA 51.484 51.484 54.589 -3.105 RESID 95 (D): CB 37.722 37.722 41.214 -3.492 RESID 95 (D): H 8.199 8.199 8.111 0.088 RESID 96 (A): N 125.033 125.033 121.872 3.161 RESID 96 (A): HA 4.255 4.255 4.100 0.155 RESID 96 (A): C 175.645 175.645 176.649 -1.004 RESID 96 (A): CA 49.777 49.777 52.701 -2.924 RESID 96 (A): CB 15.576 15.576 17.618 -2.042 RESID 96 (A): H 8.062 8.062 8.476 -0.414 RESID 97 (G): N 108.048 108.048 109.867 -1.819 RESID 97 (G): C 171.418 171.418 173.628 -2.210 RESID 97 (G): CA 42.140 42.140 45.171 -3.031 RESID 97 (G): H 8.196 8.196 8.209 -0.013 RESID 98 (E): N 121.445 121.445 120.118 1.327 RESID 98 (E): HA 4.265 4.265 4.157 0.108 RESID 98 (E): C 172.987 172.987 176.365 -3.378 RESID 98 (E): CA 53.277 53.277 56.502 -3.225 RESID 98 (E): CB 26.396 26.396 29.977 -3.581 RESID 98 (E): H 8.086 8.086 8.542 -0.456 N HA C CA CB H RESID 3 (A): -0.501 ----- -0.916 -3.173 -2.964 0.003 RESID 4 (N): -1.114 -0.203 -1.885 -2.351 -3.480 -0.043 RESID 5 (R): -0.801 -0.300 -1.974 -2.735 -3.767 -0.297 RESID 6 (R): 1.340 -0.682 -2.112 -3.669 -4.408 -0.432 RESID 7 (W): -4.223 -0.197 -3.096 -2.231 -4.789 -0.911 RESID 8 (W): -6.812 0.279 -3.730 -3.033 -3.254 -0.839 RESID 9 (V): 1.954 -0.472 -4.226 -3.775 -2.657 -0.984 RESID 11 (P): ----- ----- ----- -1.997 -1.487 ----- RESID 12 (D): -2.602 0.238 -1.559 -3.849 -3.538 -0.068 RESID 13 (D): -5.057 0.052 -1.986 -4.842 -4.039 -0.591 RESID 14 (E): 2.499 -0.160 -1.552 -2.989 -2.439 -0.194 RESID 15 (D): -2.885 -0.032 -2.718 -2.022 -4.577 0.360 RESID 16 (C): -4.858 0.097 ----- -4.614 -2.813 -0.518 RESID 17 (V): 10.336 -0.672 -1.634 -0.859 -4.594 0.610 RESID 18 (S): 0.693 -0.288 ----- -1.217 -4.287 0.412 RESID 19 (E): 1.916 0.001 -3.025 -3.780 -4.033 -1.147 RESID 20 (K): -1.568 -0.148 -5.194 -3.016 -3.019 0.221 RESID 21 (L): -1.364 -0.042 ----- -3.259 -2.768 -0.225 RESID 22 (L): 0.778 0.244 ----- -4.017 -3.952 -0.212 RESID 23 (R): 1.667 -0.123 -2.508 -2.751 -3.867 -0.015 RESID 24 (K): -0.078 0.068 -2.743 -4.288 -3.959 0.058 RESID 25 (T): -1.841 -0.045 -2.694 -3.011 -3.373 -0.325 RESID 26 (R): -2.194 0.075 -1.075 -3.191 -2.091 -0.574 RESID 27 (E): -1.829 -0.125 -1.768 -1.896 -5.341 -0.780 RESID 28 (S): -2.255 0.203 -2.948 -4.426 -2.948 -0.864 RESID 29 (P): ----- -0.073 ----- -2.460 -2.948 ----- RESID 30 (L): 4.556 -0.227 ----- -4.405 -3.200 -0.176 RESID 31 (V): -4.045 0.464 -3.906 -10.494 -0.964 -0.744 RESID 32 (P): ----- 0.194 ----- -5.704 -3.582 ----- RESID 33 (I): 2.182 0.374 -5.235 -5.216 -3.075 0.416 RESID 34 (G): 4.657 ----- -2.765 -3.857 ----- -0.135 RESID 35 (L): -0.630 0.377 -3.155 -3.429 -2.865 0.237 RESID 36 (G): 0.422 ----- -3.497 -3.023 ----- -0.194 RESID 37 (G): 0.642 ----- -2.400 -2.535 ----- -0.129 RESID 38 (C): -1.738 0.019 -1.869 -4.399 -4.607 0.124 RESID 39 (L): -0.382 0.219 -3.438 -3.442 -4.148 -0.094 RESID 40 (V): -0.501 -0.091 -3.267 -1.899 -2.840 -0.328 RESID 41 (V): -1.366 0.180 -2.210 -3.998 -3.445 -0.553 RESID 42 (A): 1.632 0.266 -2.633 -3.047 -2.936 -0.214 RESID 43 (A): -2.051 -0.025 -2.809 -2.665 -3.087 0.700 RESID 44 (Y): -2.192 0.162 -2.736 -2.773 -3.627 -0.384 RESID 45 (R): -0.231 0.190 -1.863 -2.245 -3.607 0.529 RESID 46 (I): -0.312 0.150 -3.019 -4.205 -3.871 0.093 RESID 47 (Y): 1.922 0.044 -1.510 -3.063 -3.422 -0.076 RESID 48 (R): -0.076 -0.298 -2.869 -3.763 -3.759 0.173 RESID 49 (L): 1.782 0.199 -2.238 -4.294 -3.696 -0.234 RESID 50 (R): 0.430 0.372 -1.882 -4.061 -2.613 -0.636 RESID 51 (S): -1.824 -0.248 -1.217 -1.328 -4.436 -0.330 RESID 52 (R): -2.718 -0.012 -2.063 -3.312 -3.951 -0.625 RESID 53 (G): -1.980 ----- -0.970 -2.569 ----- -0.095 RESID 54 (S): 0.867 -0.158 -1.398 -2.560 -4.096 -0.275 RESID 55 (T): 3.503 0.182 -1.531 -3.648 -2.114 -0.495 RESID 56 (K): 2.717 -0.057 -1.714 -3.534 -3.933 -0.024 RESID 57 (M): 3.784 -0.401 -2.163 -2.264 -3.968 0.348 RESID 58 (S): -0.150 0.232 -2.196 -3.670 -1.181 -0.896 RESID 59 (I): 7.910 0.234 -1.511 -2.732 -0.460 0.083 RESID 60 (H): 0.795 -0.263 -1.178 -3.578 -3.906 -0.278 RESID 61 (L): -7.380 -0.199 ----- -2.183 -4.301 -0.365 RESID 62 (I): 0.980 0.179 ----- -3.466 -2.932 -0.489 RESID 63 (H): 0.105 0.409 ----- -4.786 -4.208 -0.322 RESID 64 (T): 1.923 -0.054 1.091 -2.870 -2.257 -0.219 RESID 65 (R): 2.291 0.334 -1.171 -2.395 -3.411 0.227 RESID 66 (V): -2.478 0.460 -3.002 -4.952 -3.443 -0.553 RESID 67 (A): 2.409 0.092 -3.890 -3.059 -3.059 -0.660 RESID 68 (A): 0.044 0.475 -0.988 -2.880 -3.255 0.460 RESID 69 (Q): -0.148 0.474 -2.605 -3.515 -3.424 0.250 RESID 70 (A): 1.744 0.273 -1.987 -2.257 -2.641 0.013 RESID 71 (C): -1.144 0.087 -2.884 -1.771 -2.977 0.491 RESID 72 (A): -0.328 0.260 -1.324 -3.388 -3.292 -0.620 RESID 73 (V): 2.817 0.193 -1.888 -2.999 -2.780 -0.021 RESID 74 (G): 0.704 ----- -3.495 -2.293 ----- 0.944 RESID 75 (A): -1.851 0.176 -1.318 -2.429 -3.536 0.197 RESID 76 (I): 0.960 0.374 -1.691 -4.468 -3.334 -0.562 RESID 77 (M): 3.913 -0.024 -3.821 -1.839 2.579 0.141 RESID 78 (L): -1.528 -0.074 -2.262 -3.332 -3.929 0.306 RESID 79 (G): -0.196 ----- -1.830 -3.019 ----- -0.272 RESID 80 (A): -0.204 0.148 -2.072 -2.856 -3.721 -0.265 RESID 81 (V): -0.852 0.114 -3.163 -3.678 -3.242 0.263 RESID 82 (Y): 1.335 0.231 -1.821 -3.312 -3.710 -0.227 RESID 83 (T): 5.803 0.429 ----- -2.217 -3.417 -0.029 RESID 84 (M): -1.422 ----- -2.323 -3.509 -3.191 -0.419 RESID 85 (Y): 1.609 0.245 -4.103 -3.461 -3.276 -0.027 RESID 86 (S): 0.883 -0.026 -2.246 -3.218 -3.572 -0.007 RESID 87 (D): -1.578 0.023 -2.668 -2.931 -4.219 0.039 RESID 88 (Y): 3.873 0.002 -1.614 -2.025 -3.461 -0.099 RESID 89 (V): -0.668 -0.421 -0.412 -1.147 -4.296 0.491 RESID 90 (K): -7.168 -0.310 0.510 -0.270 -2.158 -0.987 RESID 91 (R): -1.417 -0.408 1.292 -1.252 -4.889 -0.219 RESID 92 (M): -2.697 -0.473 0.182 -1.613 -8.886 -0.109 RESID 93 (A): -0.467 -0.555 -0.526 -1.662 -5.501 -1.072 RESID 94 (Q): -1.567 -0.087 -1.366 -2.551 -1.989 -0.651 RESID 95 (D): -0.838 0.039 ----- -3.105 -3.492 0.088 RESID 96 (A): 3.161 0.155 -1.004 -2.924 -2.042 -0.414 RESID 97 (G): -1.819 ----- -2.210 -3.031 ----- -0.013 RESID 98 (E): 1.327 0.108 -3.378 -3.225 -3.581 -0.456 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 93 Average Difference: 0.066 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 100 Average Difference: -0.058 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 2.465 ppm Count: 83 Average Difference: 2.172 +/- 1.173 ppm DATA CS_STAT_INFO CA RMS: 3.372 ppm Count: 96 Average Difference: 3.136 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 3.592 ppm Count: 89 Average Difference: 3.378 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 93 Average Difference: 0.190 +/- 0.426 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.328 -0.094 RESID 2 (S): HA 4.828 4.828 4.571 0.257 RESID 2 (S): C 171.696 171.696 173.006 -1.310 RESID 2 (S): CA 55.273 55.273 58.743 -3.470 RESID 2 (S): CB 60.624 60.624 64.069 -3.445 RESID 2 (S): H 7.958 7.958 8.210 -0.252 RESID 3 (A): N 125.895 125.895 127.264 -1.369 RESID 3 (A): C 174.633 174.633 175.630 -0.997 RESID 3 (A): CA 49.719 49.719 52.420 -2.701 RESID 3 (A): CB 15.512 15.512 19.828 -4.316 RESID 3 (A): H 8.273 8.273 8.327 -0.054 RESID 4 (N): N 118.166 118.166 118.146 0.020 RESID 4 (N): HA 4.600 4.600 4.539 0.061 RESID 4 (N): C 172.089 172.089 174.431 -2.342 RESID 4 (N): CA 50.269 50.269 53.033 -2.764 RESID 4 (N): CB 35.571 35.571 38.284 -2.713 RESID 4 (N): H 8.307 8.307 8.547 -0.240 RESID 5 (R): N 121.553 121.553 118.605 2.948 RESID 5 (R): HA 4.169 4.169 4.079 0.090 RESID 5 (R): C 173.013 173.013 175.040 -2.027 RESID 5 (R): CA 52.814 52.814 57.249 -4.435 RESID 5 (R): CB 27.218 27.218 30.319 -3.101 RESID 5 (R): H 8.058 8.058 8.277 -0.219 RESID 6 (R): N 122.689 122.689 119.569 3.120 RESID 6 (R): HA 3.941 3.941 4.466 -0.525 RESID 6 (R): C 173.392 173.392 174.204 -0.812 RESID 6 (R): CA 52.265 52.265 56.043 -3.778 RESID 6 (R): CB 26.206 26.206 31.588 -5.382 RESID 6 (R): H 8.122 8.122 8.630 -0.508 RESID 7 (W): N 120.901 120.901 126.526 -5.625 RESID 7 (W): HA 4.418 4.418 4.930 -0.512 RESID 7 (W): C 172.557 172.557 174.539 -1.982 RESID 7 (W): CA 54.521 54.521 57.203 -2.682 RESID 7 (W): CB 26.079 26.079 31.407 -5.328 RESID 7 (W): H 7.585 7.585 8.560 -0.975 RESID 8 (W): N 118.192 118.192 128.808 -10.616 RESID 8 (W): HA 4.451 4.451 5.114 -0.663 RESID 8 (W): C 171.456 171.456 174.282 -2.826 RESID 8 (W): CA 53.942 53.942 56.688 -2.746 RESID 8 (W): CB 25.510 25.510 31.798 -6.288 RESID 8 (W): H 6.811 6.811 8.453 -1.642 RESID 9 (V): N 122.005 122.005 125.720 -3.715 RESID 9 (V): HA 4.152 4.152 4.152 -0.000 RESID 9 (V): C 170.671 170.671 173.846 -3.175 RESID 9 (V): CA 56.083 56.083 60.454 -4.371 RESID 9 (V): CB 29.180 29.180 33.118 -3.938 RESID 9 (V): H 6.949 6.949 7.516 -0.567 RESID 11 (P): CA 60.332 60.332 63.022 -2.690 RESID 11 (P): CB 29.383 29.383 32.383 -3.000 RESID 12 (D): N 119.443 119.443 118.288 1.155 RESID 12 (D): HA 4.524 4.524 4.749 -0.225 RESID 12 (D): C 174.215 174.215 174.525 -0.310 RESID 12 (D): CA 51.426 51.426 53.962 -2.536 RESID 12 (D): CB 37.279 37.279 41.450 -4.171 RESID 12 (D): H 8.241 8.241 8.441 -0.200 RESID 13 (D): N 119.369 119.369 121.472 -2.103 RESID 13 (D): HA 4.580 4.580 4.850 -0.270 RESID 13 (D): C 175.379 175.379 175.910 -0.531 RESID 13 (D): CA 51.107 51.107 53.334 -2.227 RESID 13 (D): CB 37.342 37.342 42.363 -5.021 RESID 13 (D): H 7.980 7.980 8.169 -0.189 RESID 14 (E): N 121.036 121.036 120.812 0.224 RESID 14 (E): HA 4.160 4.160 4.451 -0.291 RESID 14 (E): C 173.633 173.633 175.770 -2.137 RESID 14 (E): CA 54.116 54.116 56.444 -2.328 RESID 14 (E): CB 26.206 26.206 29.722 -3.516 RESID 14 (E): H 8.197 8.197 8.508 -0.311 RESID 15 (D): N 120.130 120.130 123.056 -2.926 RESID 15 (D): HA 4.642 4.642 4.864 -0.222 RESID 15 (D): C 173.595 173.595 175.287 -1.692 RESID 15 (D): CA 51.455 51.455 54.017 -2.562 RESID 15 (D): CB 37.469 37.469 43.306 -5.837 RESID 15 (D): H 8.308 8.308 8.042 0.266 RESID 16 (C): N 118.700 118.700 117.282 1.418 RESID 16 (C): HA 4.451 4.451 4.601 -0.150 RESID 16 (C): CA 55.736 55.736 59.168 -3.432 RESID 16 (C): CB 24.687 24.687 30.160 -5.473 RESID 16 (C): H 7.968 7.968 8.569 -0.601 RESID 17 (V): N 123.275 123.275 116.608 6.667 RESID 17 (V): HA 3.728 3.728 4.350 -0.622 RESID 17 (V): C 174.430 174.430 175.835 -1.405 RESID 17 (V): CA 62.504 62.504 61.645 0.859 RESID 17 (V): CB 28.231 28.231 33.420 -5.189 RESID 17 (V): H 8.550 8.550 7.751 0.799 RESID 18 (S): N 116.499 116.499 115.286 1.213 RESID 18 (S): HA 3.822 3.822 3.987 -0.165 RESID 18 (S): CA 58.484 58.484 59.032 -0.548 RESID 18 (S): CB 59.109 59.109 63.386 -4.277 RESID 18 (S): H 8.447 8.447 7.935 0.512 RESID 19 (E): N 121.940 121.940 121.484 0.456 RESID 19 (E): HA 4.010 4.010 4.037 -0.027 RESID 19 (E): C 175.544 175.544 178.377 -2.833 RESID 19 (E): CA 55.620 55.620 59.482 -3.862 RESID 19 (E): CB 25.447 25.447 29.779 -4.332 RESID 19 (E): H 7.686 7.686 8.990 -1.304 RESID 20 (K): N 119.855 119.855 120.493 -0.638 RESID 20 (K): HA 3.920 3.920 4.091 -0.171 RESID 20 (K): C 173.696 173.696 178.691 -4.995 RESID 20 (K): CA 56.054 56.054 59.293 -3.239 RESID 20 (K): CB 28.927 28.927 32.072 -3.145 RESID 20 (K): H 7.898 7.898 8.011 -0.113 RESID 21 (L): N 119.542 119.542 120.705 -1.163 RESID 21 (L): HA 4.041 4.041 3.998 0.043 RESID 21 (L): CA 54.347 54.347 57.989 -3.642 RESID 21 (L): CB 38.418 38.418 42.034 -3.616 RESID 21 (L): H 8.056 8.056 8.104 -0.048 RESID 22 (L): N 120.384 120.384 119.970 0.414 RESID 22 (L): HA 4.050 4.050 3.896 0.154 RESID 22 (L): CA 54.347 54.347 58.638 -4.291 RESID 22 (L): CB 37.912 37.912 41.721 -3.809 RESID 22 (L): H 8.097 8.097 8.187 -0.090 RESID 23 (R): N 119.486 119.486 117.456 2.030 RESID 23 (R): HA 3.995 3.995 3.836 0.159 RESID 23 (R): C 175.443 175.443 178.723 -3.280 RESID 23 (R): CA 55.822 55.822 58.946 -3.123 RESID 23 (R): CB 26.332 26.332 30.157 -3.825 RESID 23 (R): H 8.032 8.032 8.112 -0.080 RESID 24 (K): N 119.009 119.009 118.130 0.879 RESID 24 (K): HA 4.140 4.140 4.109 0.031 RESID 24 (K): C 175.633 175.633 177.219 -1.586 RESID 24 (K): CA 54.723 54.723 58.760 -4.037 RESID 24 (K): CB 28.610 28.610 32.965 -4.355 RESID 24 (K): H 7.860 7.860 7.897 -0.037 RESID 25 (T): N 112.776 112.776 112.360 0.416 RESID 25 (T): HA 4.005 4.005 4.527 -0.522 RESID 25 (T): C 172.646 172.646 172.668 -0.022 RESID 25 (T): CA 61.810 61.810 62.126 -0.316 RESID 25 (T): CB 65.753 65.753 70.341 -4.588 RESID 25 (T): H 7.867 7.867 8.287 -0.420 RESID 26 (R): N 119.996 119.996 123.355 -3.359 RESID 26 (R): HA 4.147 4.147 4.426 -0.279 RESID 26 (R): C 174.278 174.278 174.668 -0.390 RESID 26 (R): CA 54.347 54.347 55.715 -1.368 RESID 26 (R): CB 27.028 27.028 31.988 -4.960 RESID 26 (R): H 7.765 7.765 8.447 -0.682 RESID 27 (E): N 118.067 118.067 120.143 -2.076 RESID 27 (E): HA 4.287 4.287 4.051 0.236 RESID 27 (E): C 173.582 173.582 174.520 -0.938 RESID 27 (E): CA 53.364 53.364 57.018 -3.654 RESID 27 (E): CB 26.206 26.206 29.873 -3.667 RESID 27 (E): H 7.764 7.764 8.771 -1.007 RESID 28 (S): N 115.900 115.900 115.183 0.717 RESID 28 (S): HA 4.740 4.740 4.381 0.359 RESID 28 (S): C 170.481 170.481 172.255 -1.774 RESID 28 (S): CA 53.132 53.132 58.358 -5.226 RESID 28 (S): CB 60.624 60.624 63.264 -2.640 RESID 28 (S): H 7.630 7.630 8.498 -0.868 RESID 29 (P): HA 4.536 4.536 4.704 -0.168 RESID 29 (P): CA 60.291 60.291 62.555 -2.264 RESID 29 (P): CB 29.447 29.447 32.474 -3.027 RESID 30 (L): N 120.365 120.365 120.905 -0.540 RESID 30 (L): HA 4.209 4.209 4.433 -0.224 RESID 30 (L): CA 52.756 52.756 55.908 -3.152 RESID 30 (L): CB 38.924 38.924 42.684 -3.760 RESID 30 (L): H 8.034 8.034 8.283 -0.249 RESID 31 (V): N 117.988 117.988 121.020 -3.032 RESID 31 (V): HA 4.233 4.233 3.860 0.373 RESID 31 (V): C 171.899 171.899 175.717 -3.818 RESID 31 (V): CA 57.587 57.587 67.568 -9.981 RESID 31 (V): CB 28.710 28.710 28.948 -0.239 RESID 31 (V): H 7.499 7.499 8.387 -0.888 RESID 32 (P): HA 4.537 4.537 4.363 0.174 RESID 32 (P): CA 60.096 60.096 65.609 -5.513 RESID 32 (P): CB 27.750 27.750 31.098 -3.348 RESID 33 (I): N 121.507 121.507 116.365 5.142 RESID 33 (I): HA 3.919 3.919 3.638 0.281 RESID 33 (I): C 173.025 173.025 178.016 -4.991 RESID 33 (I): CA 59.872 59.872 64.767 -4.895 RESID 33 (I): CB 34.495 34.495 36.838 -2.343 RESID 33 (I): H 7.982 7.982 8.045 -0.063 RESID 34 (G): N 111.381 111.381 107.533 3.848 RESID 34 (G): C 172.987 172.987 175.831 -2.844 RESID 34 (G): CA 43.008 43.008 46.947 -3.939 RESID 34 (G): H 8.540 8.540 8.589 -0.049 RESID 35 (L): N 122.626 122.626 123.379 -0.753 RESID 35 (L): HA 4.249 4.249 3.931 0.318 RESID 35 (L): C 175.637 175.637 178.652 -3.015 RESID 35 (L): CA 54.232 54.232 57.636 -3.404 RESID 35 (L): CB 38.608 38.608 41.470 -2.862 RESID 35 (L): H 7.964 7.964 7.653 0.311 RESID 36 (G): N 106.708 106.708 106.459 0.249 RESID 36 (G): C 172.647 172.647 176.055 -3.408 RESID 36 (G): CA 44.426 44.426 47.352 -2.926 RESID 36 (G): H 8.521 8.521 8.466 0.055 RESID 37 (G): N 108.586 108.586 108.800 -0.214 RESID 37 (G): C 173.291 173.291 176.051 -2.760 RESID 37 (G): CA 44.136 44.136 46.880 -2.744 RESID 37 (G): H 8.270 8.270 8.421 -0.151 RESID 38 (C): N 119.678 119.678 120.590 -0.912 RESID 38 (C): HA 4.244 4.244 4.105 0.139 RESID 38 (C): C 174.215 174.215 176.167 -1.952 RESID 38 (C): CA 59.236 59.236 62.292 -3.056 RESID 38 (C): CB 23.359 23.359 27.904 -4.545 RESID 38 (C): H 7.836 7.836 8.126 -0.290 RESID 39 (L): N 120.798 120.798 122.449 -1.651 RESID 39 (L): HA 4.113 4.113 3.912 0.201 RESID 39 (L): C 175.506 175.506 179.216 -3.710 RESID 39 (L): CA 54.868 54.868 58.173 -3.305 RESID 39 (L): CB 37.849 37.849 41.093 -3.244 RESID 39 (L): H 7.999 7.999 8.462 -0.463 RESID 40 (V): N 118.510 118.510 118.026 0.484 RESID 40 (V): HA 3.596 3.596 3.626 -0.030 RESID 40 (V): C 174.544 174.544 177.709 -3.165 RESID 40 (V): CA 63.719 63.719 66.314 -2.595 RESID 40 (V): CB 27.914 27.914 31.844 -3.930 RESID 40 (V): H 7.803 7.803 8.019 -0.216 RESID 41 (V): N 119.131 119.131 120.342 -1.211 RESID 41 (V): HA 3.692 3.692 3.601 0.091 RESID 41 (V): C 175.924 175.924 178.019 -2.095 RESID 41 (V): CA 63.459 63.459 66.834 -3.375 RESID 41 (V): CB 28.041 28.041 30.971 -2.930 RESID 41 (V): H 7.624 7.624 7.721 -0.097 RESID 42 (A): N 122.172 122.172 121.125 1.047 RESID 42 (A): HA 4.105 4.105 3.855 0.250 RESID 42 (A): C 176.582 176.582 179.229 -2.647 RESID 42 (A): CA 52.265 52.265 55.285 -3.020 RESID 42 (A): CB 14.880 14.880 17.985 -3.105 RESID 42 (A): H 8.008 8.008 8.425 -0.417 RESID 43 (A): N 119.990 119.990 122.231 -2.241 RESID 43 (A): HA 3.991 3.991 4.025 -0.034 RESID 43 (A): C 176.455 176.455 179.130 -2.675 RESID 43 (A): CA 52.293 52.293 55.112 -2.820 RESID 43 (A): CB 14.880 14.880 18.013 -3.133 RESID 43 (A): H 8.400 8.400 7.902 0.498 RESID 44 (Y): N 118.221 118.221 120.273 -2.052 RESID 44 (Y): HA 4.219 4.219 4.146 0.073 RESID 44 (Y): C 175.177 175.177 177.926 -2.749 RESID 44 (Y): CA 58.281 58.281 60.482 -2.201 RESID 44 (Y): CB 34.622 34.622 38.147 -3.525 RESID 44 (Y): H 8.345 8.345 8.275 0.070 RESID 45 (R): N 119.104 119.104 119.268 -0.164 RESID 45 (R): HA 3.833 3.833 3.409 0.424 RESID 45 (R): C 176.531 176.531 178.429 -1.898 RESID 45 (R): CA 56.430 56.430 59.939 -3.509 RESID 45 (R): CB 26.206 26.206 29.959 -3.753 RESID 45 (R): H 8.275 8.275 7.955 0.320 RESID 46 (I): N 119.719 119.719 120.013 -0.294 RESID 46 (I): HA 3.701 3.701 3.464 0.237 RESID 46 (I): C 174.873 174.873 177.881 -3.008 RESID 46 (I): CA 61.434 61.434 65.656 -4.222 RESID 46 (I): CB 33.862 33.862 37.562 -3.700 RESID 46 (I): H 8.119 8.119 8.391 -0.272 RESID 47 (Y): N 121.419 121.419 118.693 2.726 RESID 47 (Y): HA 3.982 3.982 3.959 0.023 RESID 47 (Y): C 175.544 175.544 177.265 -1.721 RESID 47 (Y): CA 58.599 58.599 61.444 -2.845 RESID 47 (Y): CB 34.875 34.875 37.999 -3.124 RESID 47 (Y): H 8.383 8.383 8.035 0.348 RESID 48 (R): N 118.278 118.278 117.495 0.783 RESID 48 (R): HA 3.692 3.692 4.023 -0.331 RESID 48 (R): C 175.671 175.671 178.100 -2.429 RESID 48 (R): CA 54.955 54.955 58.395 -3.440 RESID 48 (R): CB 25.953 25.953 30.069 -4.116 RESID 48 (R): H 8.074 8.074 8.121 -0.047 RESID 49 (L): N 120.350 120.350 119.086 1.264 RESID 49 (L): HA 4.148 4.148 4.051 0.097 RESID 49 (L): C 175.772 175.772 177.679 -1.907 RESID 49 (L): CA 53.508 53.508 57.407 -3.899 RESID 49 (L): CB 38.481 38.481 42.263 -3.782 RESID 49 (L): H 7.744 7.744 8.136 -0.392 RESID 50 (R): N 117.990 117.990 118.713 -0.723 RESID 50 (R): HA 4.154 4.154 4.258 -0.104 RESID 50 (R): C 174.139 174.139 174.564 -0.425 RESID 50 (R): CA 54.058 54.058 57.234 -3.176 RESID 50 (R): CB 26.206 26.206 30.977 -4.771 RESID 50 (R): H 7.686 7.686 8.127 -0.441 RESID 51 (S): N 115.124 115.124 114.341 0.783 RESID 51 (S): HA 4.274 4.274 4.615 -0.341 RESID 51 (S): C 172.392 172.392 173.924 -1.532 RESID 51 (S): CA 56.112 56.112 57.944 -1.832 RESID 51 (S): CB 60.075 60.075 63.379 -3.304 RESID 51 (S): H 7.873 7.873 8.234 -0.361 RESID 52 (R): N 122.132 122.132 123.432 -1.300 RESID 52 (R): HA 4.276 4.276 4.325 -0.049 RESID 52 (R): C 174.316 174.316 177.300 -2.984 RESID 52 (R): CA 53.422 53.422 56.307 -2.885 RESID 52 (R): CB 26.332 26.332 30.622 -4.290 RESID 52 (R): H 7.923 7.923 8.630 -0.707 RESID 53 (G): N 108.907 108.907 111.597 -2.690 RESID 53 (G): C 171.405 171.405 174.384 -2.979 RESID 53 (G): CA 42.459 42.459 45.166 -2.707 RESID 53 (G): H 8.142 8.142 8.650 -0.508 RESID 54 (S): N 115.609 115.609 115.046 0.563 RESID 54 (S): HA 4.470 4.470 4.260 0.210 RESID 54 (S): C 172.367 172.367 174.082 -1.715 RESID 54 (S): CA 55.504 55.504 59.378 -3.874 RESID 54 (S): CB 60.537 60.537 63.256 -2.719 RESID 54 (S): H 8.042 8.042 8.329 -0.287 RESID 55 (T): N 117.148 117.148 119.203 -2.055 RESID 55 (T): HA 4.244 4.244 4.466 -0.222 RESID 55 (T): C 171.785 171.785 174.788 -3.003 RESID 55 (T): CA 59.612 59.612 63.785 -4.173 RESID 55 (T): CB 66.322 66.322 69.370 -3.048 RESID 55 (T): H 8.123 8.123 8.409 -0.286 RESID 56 (K): N 123.462 123.462 119.690 3.772 RESID 56 (K): HA 4.244 4.244 4.557 -0.313 RESID 56 (K): C 173.848 173.848 177.207 -3.359 RESID 56 (K): CA 53.566 53.566 56.895 -3.329 RESID 56 (K): CB 29.117 29.117 33.555 -4.438 RESID 56 (K): H 8.184 8.184 8.127 0.057 RESID 57 (M): N 121.145 121.145 118.188 2.957 RESID 57 (M): HA 4.425 4.425 4.694 -0.269 RESID 57 (M): C 172.835 172.835 175.287 -2.452 RESID 57 (M): CA 52.930 52.930 56.226 -3.296 RESID 57 (M): CB 29.876 29.876 34.724 -4.848 RESID 57 (M): H 8.153 8.153 8.010 0.143 RESID 58 (S): N 116.811 116.811 113.555 3.256 RESID 58 (S): HA 4.470 4.470 4.777 -0.307 RESID 58 (S): C 171.620 171.620 173.481 -1.861 RESID 58 (S): CA 55.041 55.041 57.302 -2.261 RESID 58 (S): CB 60.653 60.653 65.259 -4.606 RESID 58 (S): H 7.895 7.895 7.475 0.420 RESID 59 (I): N 122.346 122.346 121.185 1.161 RESID 59 (I): HA 3.990 3.990 4.219 -0.229 RESID 59 (I): C 173.127 173.127 176.310 -3.183 RESID 59 (I): CA 58.542 58.542 62.502 -3.961 RESID 59 (I): CB 34.938 34.938 39.576 -4.638 RESID 59 (I): H 8.110 8.110 8.875 -0.765 RESID 60 (H): N 121.006 121.006 119.719 1.287 RESID 60 (H): HA 4.014 4.014 4.371 -0.357 RESID 60 (H): C 172.443 172.443 175.091 -2.648 RESID 60 (H): CA 53.364 53.364 58.126 -4.762 RESID 60 (H): CB 25.510 25.510 30.146 -4.636 RESID 60 (H): H 8.235 8.235 8.384 -0.149 RESID 61 (L): N 120.472 120.472 120.106 0.366 RESID 61 (L): HA 4.189 4.189 4.383 -0.194 RESID 61 (L): CA 53.190 53.190 54.871 -1.681 RESID 61 (L): CB 38.864 38.864 42.480 -3.616 RESID 61 (L): H 8.045 8.045 7.992 0.053 RESID 62 (I): N 117.281 117.281 122.676 -5.395 RESID 62 (I): HA 3.897 3.897 4.339 -0.442 RESID 62 (I): CA 59.149 59.149 59.905 -0.756 RESID 62 (I): CB 34.432 34.432 37.389 -2.957 RESID 62 (I): H 7.555 7.555 8.334 -0.779 RESID 63 (H): N 119.488 119.488 122.869 -3.381 RESID 63 (H): HA 4.637 4.637 4.194 0.443 RESID 63 (H): CA 52.438 52.438 56.785 -4.347 RESID 63 (H): CB 25.130 25.130 29.133 -4.003 RESID 63 (H): H 8.179 8.179 8.694 -0.515 RESID 64 (T): N 112.132 112.132 112.546 -0.414 RESID 64 (T): HA 4.296 4.296 4.450 -0.154 RESID 64 (T): C 175.063 175.063 175.665 -0.602 RESID 64 (T): CA 58.802 58.802 61.741 -2.939 RESID 64 (T): CB 67.588 67.588 69.727 -2.139 RESID 64 (T): H 7.576 7.576 7.951 -0.375 RESID 65 (R): N 123.493 123.493 127.029 -3.536 RESID 65 (R): HA 4.296 4.296 4.286 0.010 RESID 65 (R): C 175.633 175.633 177.428 -1.795 RESID 65 (R): CA 55.331 55.331 58.315 -2.984 RESID 65 (R): CB 26.143 26.143 29.538 -3.395 RESID 65 (R): H 8.713 8.713 8.693 0.020 RESID 66 (V): N 117.974 117.974 120.852 -2.878 RESID 66 (V): HA 3.997 3.997 3.704 0.293 RESID 66 (V): C 174.215 174.215 176.875 -2.660 RESID 66 (V): CA 61.694 61.694 64.243 -2.549 RESID 66 (V): CB 28.041 28.041 31.078 -3.037 RESID 66 (V): H 7.987 7.987 8.084 -0.097 RESID 67 (A): N 123.016 123.016 122.340 0.676 RESID 67 (A): HA 4.000 4.000 3.919 0.081 RESID 67 (A): C 175.367 175.367 178.807 -3.440 RESID 67 (A): CA 52.120 52.120 54.967 -2.847 RESID 67 (A): CB 14.753 14.753 18.063 -3.310 RESID 67 (A): H 7.645 7.645 7.625 0.020 RESID 68 (A): N 120.682 120.682 120.926 -0.244 RESID 68 (A): HA 4.179 4.179 3.804 0.375 RESID 68 (A): C 178.354 178.354 179.478 -1.124 RESID 68 (A): CA 52.149 52.149 54.938 -2.789 RESID 68 (A): CB 14.753 14.753 18.029 -3.276 RESID 68 (A): H 7.931 7.931 8.120 -0.189 RESID 69 (Q): N 119.129 119.129 118.953 0.176 RESID 69 (Q): HA 4.276 4.276 3.954 0.322 RESID 69 (Q): C 175.430 175.430 178.024 -2.594 RESID 69 (Q): CA 55.273 55.273 58.705 -3.432 RESID 69 (Q): CB 25.130 25.130 28.344 -3.214 RESID 69 (Q): H 8.213 8.213 8.510 -0.297 RESID 70 (A): N 122.065 122.065 121.577 0.488 RESID 70 (A): HA 4.000 4.000 3.834 0.166 RESID 70 (A): C 176.734 176.734 178.998 -2.264 RESID 70 (A): CA 52.149 52.149 54.407 -2.259 RESID 70 (A): CB 14.753 14.753 17.547 -2.794 RESID 70 (A): H 8.397 8.397 7.835 0.562 RESID 71 (C): N 115.893 115.893 116.976 -1.083 RESID 71 (C): HA 4.053 4.053 3.959 0.094 RESID 71 (C): C 173.696 173.696 176.664 -2.968 RESID 71 (C): CA 60.451 60.451 63.488 -3.037 RESID 71 (C): CB 23.485 23.485 27.914 -4.429 RESID 71 (C): H 8.169 8.169 7.937 0.232 RESID 72 (A): N 122.868 122.868 122.808 0.060 RESID 72 (A): HA 4.260 4.260 3.947 0.313 RESID 72 (A): C 177.886 177.886 179.293 -1.407 RESID 72 (A): CA 52.033 52.033 55.419 -3.386 RESID 72 (A): CB 14.753 14.753 18.085 -3.333 RESID 72 (A): H 7.742 7.742 8.049 -0.307 RESID 73 (V): N 118.066 118.066 117.860 0.206 RESID 73 (V): HA 3.776 3.776 3.516 0.260 RESID 73 (V): C 175.696 175.696 178.024 -2.328 RESID 73 (V): CA 62.649 62.649 67.157 -4.508 RESID 73 (V): CB 28.104 28.104 31.490 -3.386 RESID 73 (V): H 8.050 8.050 8.652 -0.602 RESID 74 (G): N 109.146 109.146 106.205 2.941 RESID 74 (G): C 171.962 171.962 175.421 -3.459 RESID 74 (G): CA 44.570 44.570 47.295 -2.725 RESID 74 (G): H 8.648 8.648 7.916 0.732 RESID 75 (A): N 123.035 123.035 125.810 -2.775 RESID 75 (A): HA 4.089 4.089 4.200 -0.111 RESID 75 (A): C 178.253 178.253 179.434 -1.181 RESID 75 (A): CA 52.438 52.438 54.858 -2.420 RESID 75 (A): CB 14.690 14.690 18.483 -3.793 RESID 75 (A): H 8.213 8.213 7.923 0.290 RESID 76 (I): N 120.121 120.121 116.332 3.789 RESID 76 (I): HA 3.829 3.829 3.641 0.188 RESID 76 (I): C 176.506 176.506 178.145 -1.639 RESID 76 (I): CA 61.318 61.318 64.800 -3.482 RESID 76 (I): CB 34.368 34.368 37.579 -3.211 RESID 76 (I): H 7.523 7.523 8.182 -0.659 RESID 77 (M): N 120.468 120.468 120.583 -0.115 RESID 77 (M): HA 4.116 4.116 4.077 0.039 RESID 77 (M): C 175.038 175.038 178.304 -3.266 RESID 77 (M): CA 56.314 56.314 59.218 -2.904 RESID 77 (M): CB 34.242 34.242 32.982 1.260 RESID 77 (M): H 8.239 8.239 8.434 -0.195 RESID 78 (L): N 119.389 119.389 120.056 -0.667 RESID 78 (L): HA 3.964 3.964 4.003 -0.039 RESID 78 (L): C 176.202 176.202 178.703 -2.501 RESID 78 (L): CA 54.868 54.868 58.358 -3.490 RESID 78 (L): CB 37.785 37.785 41.977 -4.192 RESID 78 (L): H 8.571 8.571 8.430 0.141 RESID 79 (G): N 105.857 105.857 106.822 -0.965 RESID 79 (G): C 173.861 173.861 175.545 -1.684 RESID 79 (G): CA 44.252 44.252 47.331 -3.079 RESID 79 (G): H 8.006 8.006 8.708 -0.702 RESID 80 (A): N 125.631 125.631 124.521 1.110 RESID 80 (A): HA 4.295 4.295 4.135 0.160 RESID 80 (A): C 177.544 177.544 179.832 -2.288 RESID 80 (A): CA 52.004 52.004 55.022 -3.018 RESID 80 (A): CB 14.690 14.690 18.269 -3.579 RESID 80 (A): H 7.971 7.971 8.055 -0.084 RESID 81 (V): N 118.858 118.858 120.180 -1.322 RESID 81 (V): HA 3.740 3.740 3.620 0.120 RESID 81 (V): C 174.974 174.974 177.875 -2.901 RESID 81 (V): CA 63.314 63.314 67.544 -4.230 RESID 81 (V): CB 27.788 27.788 31.392 -3.604 RESID 81 (V): H 8.206 8.206 8.260 -0.054 RESID 82 (Y): N 121.151 121.151 119.954 1.197 RESID 82 (Y): HA 4.277 4.277 4.154 0.123 RESID 82 (Y): C 176.038 176.038 178.653 -2.615 RESID 82 (Y): CA 58.802 58.802 61.865 -3.063 RESID 82 (Y): CB 34.432 34.432 38.047 -3.615 RESID 82 (Y): H 8.614 8.614 8.855 -0.241 RESID 83 (T): N 118.253 118.253 116.886 1.367 RESID 83 (T): HA 4.340 4.340 4.026 0.314 RESID 83 (T): CA 63.980 63.980 67.643 -3.663 RESID 83 (T): CB 65.437 65.437 68.800 -3.363 RESID 83 (T): H 8.361 8.361 8.625 -0.264 RESID 84 (M): N 121.616 121.616 121.232 0.384 RESID 84 (M): C 175.949 175.949 178.006 -2.057 RESID 84 (M): CA 56.603 56.603 59.951 -3.348 RESID 84 (M): CB 29.180 29.180 32.523 -3.343 RESID 84 (M): H 8.053 8.053 8.269 -0.216 RESID 85 (Y): N 120.690 120.690 119.072 1.618 RESID 85 (Y): HA 4.170 4.170 3.935 0.235 RESID 85 (Y): C 173.709 173.709 178.083 -4.374 RESID 85 (Y): CA 58.484 58.484 61.583 -3.099 RESID 85 (Y): CB 34.938 34.938 38.097 -3.159 RESID 85 (Y): H 8.543 8.543 8.347 0.196 RESID 86 (S): N 115.536 115.536 112.910 2.626 RESID 86 (S): HA 3.802 3.802 4.076 -0.274 RESID 86 (S): C 174.709 174.709 177.008 -2.299 RESID 86 (S): CA 58.542 58.542 60.766 -2.224 RESID 86 (S): CB 59.243 59.243 63.192 -3.949 RESID 86 (S): H 8.422 8.422 8.200 0.222 RESID 87 (D): N 121.132 121.132 122.046 -0.914 RESID 87 (D): HA 4.349 4.349 4.390 -0.041 RESID 87 (D): C 175.177 175.177 178.102 -2.925 RESID 87 (D): CA 53.769 53.769 57.327 -3.558 RESID 87 (D): CB 36.330 36.330 40.681 -4.351 RESID 87 (D): H 8.295 8.295 8.152 0.143 RESID 88 (Y): N 122.430 122.430 118.924 3.506 RESID 88 (Y): HA 4.116 4.116 4.144 -0.028 RESID 88 (Y): C 174.772 174.772 176.441 -1.669 RESID 88 (Y): CA 58.542 58.542 60.263 -1.721 RESID 88 (Y): CB 35.128 35.128 38.892 -3.764 RESID 88 (Y): H 7.919 7.919 8.082 -0.163 RESID 89 (V): N 118.321 118.321 117.879 0.442 RESID 89 (V): HA 3.426 3.426 3.926 -0.500 RESID 89 (V): C 176.101 176.101 174.446 1.655 RESID 89 (V): CA 62.794 62.794 62.640 0.154 RESID 89 (V): CB 27.851 27.851 32.623 -4.772 RESID 89 (V): H 8.121 8.121 7.854 0.267 RESID 90 (K): N 120.272 120.272 126.721 -6.449 RESID 90 (K): HA 4.009 4.009 4.443 -0.434 RESID 90 (K): C 176.126 176.126 175.709 0.417 RESID 90 (K): CA 55.851 55.851 56.582 -0.731 RESID 90 (K): CB 28.610 28.610 33.913 -5.303 RESID 90 (K): H 7.708 7.708 8.817 -1.109 RESID 91 (R): N 119.904 119.904 118.672 1.232 RESID 91 (R): HA 4.028 4.028 4.502 -0.474 RESID 91 (R): C 175.544 175.544 174.652 0.892 RESID 91 (R): CA 55.186 55.186 55.639 -0.453 RESID 91 (R): CB 26.269 26.269 30.545 -4.276 RESID 91 (R): H 7.685 7.685 8.295 -0.610 RESID 92 (M): N 118.654 118.654 119.711 -1.057 RESID 92 (M): HA 4.248 4.248 4.528 -0.280 RESID 92 (M): C 174.810 174.810 174.783 0.027 RESID 92 (M): CA 53.508 53.508 55.577 -2.069 RESID 92 (M): CB 26.016 26.016 35.498 -9.482 RESID 92 (M): H 7.790 7.790 7.825 -0.035 RESID 93 (A): N 122.890 122.890 124.710 -1.820 RESID 93 (A): HA 4.211 4.211 4.150 0.061 RESID 93 (A): C 175.633 175.633 176.612 -0.979 RESID 93 (A): CA 49.922 49.922 52.672 -2.751 RESID 93 (A): CB 15.259 15.259 17.543 -2.284 RESID 93 (A): H 7.648 7.648 8.641 -0.993 RESID 94 (Q): N 119.315 119.315 117.190 2.125 RESID 94 (Q): HA 4.199 4.199 3.949 0.250 RESID 94 (Q): C 173.676 173.676 174.453 -0.777 RESID 94 (Q): CA 53.364 53.364 56.621 -3.257 RESID 94 (Q): CB 25.890 25.890 28.216 -2.326 RESID 94 (Q): H 7.887 7.887 8.464 -0.577 RESID 95 (D): N 121.546 121.546 118.573 2.973 RESID 95 (D): HA 4.560 4.560 4.657 -0.097 RESID 95 (D): CA 51.484 51.484 54.312 -2.828 RESID 95 (D): CB 37.722 37.722 41.369 -3.647 RESID 95 (D): H 8.199 8.199 8.464 -0.265 RESID 96 (A): N 125.033 125.033 124.047 0.986 RESID 96 (A): HA 4.255 4.255 4.221 0.034 RESID 96 (A): C 175.645 175.645 178.033 -2.388 RESID 96 (A): CA 49.777 49.777 52.781 -3.004 RESID 96 (A): CB 15.576 15.576 18.801 -3.225 RESID 96 (A): H 8.062 8.062 8.138 -0.076 RESID 97 (G): N 108.048 108.048 111.582 -3.534 RESID 97 (G): C 171.418 171.418 173.841 -2.423 RESID 97 (G): CA 42.140 42.140 44.219 -2.079 RESID 97 (G): H 8.196 8.196 8.054 0.142 RESID 98 (E): N 121.445 121.445 121.077 0.368 RESID 98 (E): HA 4.265 4.265 4.179 0.086 RESID 98 (E): C 172.987 172.987 176.077 -3.090 RESID 98 (E): CA 53.277 53.277 57.242 -3.965 RESID 98 (E): CB 26.396 26.396 30.135 -3.739 RESID 98 (E): H 8.086 8.086 8.439 -0.353 N HA C CA CB H RESID 3 (A): -1.369 ----- -0.997 -2.701 -4.316 -0.054 RESID 4 (N): 0.020 0.061 -2.342 -2.764 -2.713 -0.240 RESID 5 (R): 2.948 0.090 -2.027 -4.435 -3.101 -0.219 RESID 6 (R): 3.120 -0.525 -0.812 -3.778 -5.382 -0.508 RESID 7 (W): -5.625 -0.512 -1.982 -2.682 -5.328 -0.975 RESID 8 (W): -10.616 -0.663 -2.826 -2.746 -6.288 -1.642 RESID 9 (V): -3.715 -0.000 -3.175 -4.371 -3.938 -0.567 RESID 11 (P): ----- ----- ----- -2.690 -3.000 ----- RESID 12 (D): 1.155 -0.225 -0.310 -2.536 -4.171 -0.200 RESID 13 (D): -2.103 -0.270 -0.531 -2.227 -5.021 -0.189 RESID 14 (E): 0.224 -0.291 -2.137 -2.328 -3.516 -0.311 RESID 15 (D): -2.926 -0.222 -1.692 -2.562 -5.837 0.266 RESID 16 (C): 1.418 -0.150 ----- -3.432 -5.473 -0.601 RESID 17 (V): 6.667 -0.622 -1.405 0.859 -5.189 0.799 RESID 18 (S): 1.213 -0.165 ----- -0.548 -4.277 0.512 RESID 19 (E): 0.456 -0.027 -2.833 -3.862 -4.332 -1.304 RESID 20 (K): -0.638 -0.171 -4.995 -3.239 -3.145 -0.113 RESID 21 (L): -1.163 0.043 ----- -3.642 -3.616 -0.048 RESID 22 (L): 0.414 0.154 ----- -4.291 -3.809 -0.090 RESID 23 (R): 2.030 0.159 -3.280 -3.123 -3.825 -0.080 RESID 24 (K): 0.879 0.031 -1.586 -4.037 -4.355 -0.037 RESID 25 (T): 0.416 -0.522 -0.022 -0.316 -4.588 -0.420 RESID 26 (R): -3.359 -0.279 -0.390 -1.368 -4.960 -0.682 RESID 27 (E): -2.076 0.236 -0.938 -3.654 -3.667 -1.007 RESID 28 (S): 0.717 0.359 -1.774 -5.226 -2.640 -0.868 RESID 29 (P): ----- -0.168 ----- -2.264 -3.027 ----- RESID 30 (L): -0.540 -0.224 ----- -3.152 -3.760 -0.249 RESID 31 (V): -3.032 0.373 -3.818 -9.981 -0.239 -0.888 RESID 32 (P): ----- 0.174 ----- -5.513 -3.348 ----- RESID 33 (I): 5.142 0.281 -4.991 -4.895 -2.343 -0.063 RESID 34 (G): 3.848 ----- -2.844 -3.939 ----- -0.049 RESID 35 (L): -0.753 0.318 -3.015 -3.404 -2.862 0.311 RESID 36 (G): 0.249 ----- -3.408 -2.926 ----- 0.055 RESID 37 (G): -0.214 ----- -2.760 -2.744 ----- -0.151 RESID 38 (C): -0.912 0.139 -1.952 -3.056 -4.545 -0.290 RESID 39 (L): -1.651 0.201 -3.710 -3.305 -3.244 -0.463 RESID 40 (V): 0.484 -0.030 -3.165 -2.595 -3.930 -0.216 RESID 41 (V): -1.211 0.091 -2.095 -3.375 -2.930 -0.097 RESID 42 (A): 1.047 0.250 -2.647 -3.020 -3.105 -0.417 RESID 43 (A): -2.241 -0.034 -2.675 -2.820 -3.133 0.498 RESID 44 (Y): -2.052 0.073 -2.749 -2.201 -3.525 0.070 RESID 45 (R): -0.164 0.424 -1.898 -3.509 -3.753 0.320 RESID 46 (I): -0.294 0.237 -3.008 -4.222 -3.700 -0.272 RESID 47 (Y): 2.726 0.023 -1.721 -2.845 -3.124 0.348 RESID 48 (R): 0.783 -0.331 -2.429 -3.440 -4.116 -0.047 RESID 49 (L): 1.264 0.097 -1.907 -3.899 -3.782 -0.392 RESID 50 (R): -0.723 -0.104 -0.425 -3.176 -4.771 -0.441 RESID 51 (S): 0.783 -0.341 -1.532 -1.832 -3.304 -0.361 RESID 52 (R): -1.300 -0.049 -2.984 -2.885 -4.290 -0.707 RESID 53 (G): -2.690 ----- -2.979 -2.707 ----- -0.508 RESID 54 (S): 0.563 0.210 -1.715 -3.874 -2.719 -0.287 RESID 55 (T): -2.055 -0.222 -3.003 -4.173 -3.048 -0.286 RESID 56 (K): 3.772 -0.313 -3.359 -3.329 -4.438 0.057 RESID 57 (M): 2.957 -0.269 -2.452 -3.296 -4.848 0.143 RESID 58 (S): 3.256 -0.307 -1.861 -2.261 -4.606 0.420 RESID 59 (I): 1.161 -0.229 -3.183 -3.961 -4.638 -0.765 RESID 60 (H): 1.287 -0.357 -2.648 -4.762 -4.636 -0.149 RESID 61 (L): 0.366 -0.194 ----- -1.681 -3.616 0.053 RESID 62 (I): -5.395 -0.442 ----- -0.756 -2.957 -0.779 RESID 63 (H): -3.381 0.443 ----- -4.347 -4.003 -0.515 RESID 64 (T): -0.414 -0.154 -0.602 -2.939 -2.139 -0.375 RESID 65 (R): -3.536 0.010 -1.795 -2.984 -3.395 0.020 RESID 66 (V): -2.878 0.293 -2.660 -2.549 -3.037 -0.097 RESID 67 (A): 0.676 0.081 -3.440 -2.847 -3.310 0.020 RESID 68 (A): -0.244 0.375 -1.124 -2.789 -3.276 -0.189 RESID 69 (Q): 0.176 0.322 -2.594 -3.432 -3.214 -0.297 RESID 70 (A): 0.488 0.166 -2.264 -2.259 -2.794 0.562 RESID 71 (C): -1.083 0.094 -2.968 -3.037 -4.429 0.232 RESID 72 (A): 0.060 0.313 -1.407 -3.386 -3.333 -0.307 RESID 73 (V): 0.206 0.260 -2.328 -4.508 -3.386 -0.602 RESID 74 (G): 2.941 ----- -3.459 -2.725 ----- 0.732 RESID 75 (A): -2.775 -0.111 -1.181 -2.420 -3.793 0.290 RESID 76 (I): 3.789 0.188 -1.639 -3.482 -3.211 -0.659 RESID 77 (M): -0.115 0.039 -3.266 -2.904 1.260 -0.195 RESID 78 (L): -0.667 -0.039 -2.501 -3.490 -4.192 0.141 RESID 79 (G): -0.965 ----- -1.684 -3.079 ----- -0.702 RESID 80 (A): 1.110 0.160 -2.288 -3.018 -3.579 -0.084 RESID 81 (V): -1.322 0.120 -2.901 -4.230 -3.604 -0.054 RESID 82 (Y): 1.197 0.123 -2.615 -3.063 -3.615 -0.241 RESID 83 (T): 1.367 0.314 ----- -3.663 -3.363 -0.264 RESID 84 (M): 0.384 ----- -2.057 -3.348 -3.343 -0.216 RESID 85 (Y): 1.618 0.235 -4.374 -3.099 -3.159 0.196 RESID 86 (S): 2.626 -0.274 -2.299 -2.224 -3.949 0.222 RESID 87 (D): -0.914 -0.041 -2.925 -3.558 -4.351 0.143 RESID 88 (Y): 3.506 -0.028 -1.669 -1.721 -3.764 -0.163 RESID 89 (V): 0.442 -0.500 1.655 0.154 -4.772 0.267 RESID 90 (K): -6.449 -0.434 0.417 -0.731 -5.303 -1.109 RESID 91 (R): 1.232 -0.474 0.892 -0.453 -4.276 -0.610 RESID 92 (M): -1.057 -0.280 0.027 -2.069 -9.482 -0.035 RESID 93 (A): -1.820 0.061 -0.979 -2.751 -2.284 -0.993 RESID 94 (Q): 2.125 0.250 -0.777 -3.257 -2.326 -0.577 RESID 95 (D): 2.973 -0.097 ----- -2.828 -3.647 -0.265 RESID 96 (A): 0.986 0.034 -2.388 -3.004 -3.225 -0.076 RESID 97 (G): -3.534 ----- -2.423 -2.079 ----- 0.142 RESID 98 (E): 0.368 0.086 -3.090 -3.965 -3.739 -0.353 DATA CS_STAT_INFO N RMS: 2.522 ppm Count: 93 Average Difference: 0.112 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 100 Average Difference: -0.003 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 2.441 ppm Count: 83 Average Difference: 2.133 +/- 1.195 ppm DATA CS_STAT_INFO CA RMS: 3.316 ppm Count: 96 Average Difference: 3.053 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 3.946 ppm Count: 89 Average Difference: 3.756 +/- 1.216 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 93 Average Difference: 0.220 +/- 0.429 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 117.693 -1.459 RESID 2 (S): HA 4.828 4.828 4.273 0.555 RESID 2 (S): C 171.696 171.696 174.253 -2.557 RESID 2 (S): CA 55.273 55.273 58.733 -3.460 RESID 2 (S): CB 60.624 60.624 63.564 -2.940 RESID 2 (S): H 7.958 7.958 8.403 -0.445 RESID 3 (A): N 125.895 125.895 126.019 -0.124 RESID 3 (A): C 174.633 174.633 176.447 -1.814 RESID 3 (A): CA 49.719 49.719 53.733 -4.014 RESID 3 (A): CB 15.512 15.512 18.517 -3.005 RESID 3 (A): H 8.273 8.273 8.781 -0.508 RESID 4 (N): N 118.166 118.166 119.787 -1.621 RESID 4 (N): HA 4.600 4.600 4.659 -0.059 RESID 4 (N): C 172.089 172.089 173.429 -1.340 RESID 4 (N): CA 50.269 50.269 52.948 -2.679 RESID 4 (N): CB 35.571 35.571 40.064 -4.493 RESID 4 (N): H 8.307 8.307 8.237 0.070 RESID 5 (R): N 121.553 121.553 122.236 -0.683 RESID 5 (R): HA 4.169 4.169 4.470 -0.301 RESID 5 (R): C 173.013 173.013 175.409 -2.396 RESID 5 (R): CA 52.814 52.814 56.139 -3.325 RESID 5 (R): CB 27.218 27.218 30.989 -3.771 RESID 5 (R): H 8.058 8.058 8.512 -0.454 RESID 6 (R): N 122.689 122.689 124.261 -1.572 RESID 6 (R): HA 3.941 3.941 4.205 -0.264 RESID 6 (R): C 173.392 173.392 175.061 -1.669 RESID 6 (R): CA 52.265 52.265 56.755 -4.490 RESID 6 (R): CB 26.206 26.206 29.745 -3.539 RESID 6 (R): H 8.122 8.122 8.479 -0.357 RESID 7 (W): N 120.901 120.901 126.093 -5.192 RESID 7 (W): HA 4.418 4.418 4.516 -0.098 RESID 7 (W): C 172.557 172.557 176.802 -4.245 RESID 7 (W): CA 54.521 54.521 58.267 -3.746 RESID 7 (W): CB 26.079 26.079 30.143 -4.064 RESID 7 (W): H 7.585 7.585 8.467 -0.882 RESID 8 (W): N 118.192 118.192 122.334 -4.142 RESID 8 (W): HA 4.451 4.451 5.052 -0.601 RESID 8 (W): C 171.456 171.456 175.014 -3.558 RESID 8 (W): CA 53.942 53.942 56.407 -2.465 RESID 8 (W): CB 25.510 25.510 30.901 -5.391 RESID 8 (W): H 6.811 6.811 8.172 -1.361 RESID 9 (V): N 122.005 122.005 125.302 -3.297 RESID 9 (V): HA 4.152 4.152 4.718 -0.566 RESID 9 (V): C 170.671 170.671 174.263 -3.592 RESID 9 (V): CA 56.083 56.083 58.639 -2.557 RESID 9 (V): CB 29.180 29.180 34.465 -5.285 RESID 9 (V): H 6.949 6.949 8.401 -1.452 RESID 11 (P): CA 60.332 60.332 62.498 -2.166 RESID 11 (P): CB 29.383 29.383 32.668 -3.285 RESID 12 (D): N 119.443 119.443 121.633 -2.190 RESID 12 (D): HA 4.524 4.524 4.798 -0.274 RESID 12 (D): C 174.215 174.215 175.068 -0.853 RESID 12 (D): CA 51.426 51.426 54.214 -2.788 RESID 12 (D): CB 37.279 37.279 41.752 -4.473 RESID 12 (D): H 8.241 8.241 8.390 -0.149 RESID 13 (D): N 119.369 119.369 122.442 -3.073 RESID 13 (D): HA 4.580 4.580 4.609 -0.029 RESID 13 (D): C 175.379 175.379 175.158 0.221 RESID 13 (D): CA 51.107 51.107 54.394 -3.287 RESID 13 (D): CB 37.342 37.342 42.059 -4.717 RESID 13 (D): H 7.980 7.980 8.488 -0.508 RESID 14 (E): N 121.036 121.036 122.253 -1.217 RESID 14 (E): HA 4.160 4.160 4.482 -0.322 RESID 14 (E): C 173.633 173.633 175.245 -1.612 RESID 14 (E): CA 54.116 54.116 56.011 -1.895 RESID 14 (E): CB 26.206 26.206 30.061 -3.855 RESID 14 (E): H 8.197 8.197 8.404 -0.207 RESID 15 (D): N 120.130 120.130 123.757 -3.627 RESID 15 (D): HA 4.642 4.642 4.884 -0.242 RESID 15 (D): C 173.595 173.595 176.437 -2.842 RESID 15 (D): CA 51.455 51.455 53.303 -1.848 RESID 15 (D): CB 37.469 37.469 42.711 -5.242 RESID 15 (D): H 8.308 8.308 8.429 -0.121 RESID 16 (C): N 118.700 118.700 123.426 -4.726 RESID 16 (C): HA 4.451 4.451 4.239 0.212 RESID 16 (C): CA 55.736 55.736 60.765 -5.029 RESID 16 (C): CB 24.687 24.687 28.250 -3.563 RESID 16 (C): H 7.968 7.968 8.879 -0.911 RESID 17 (V): N 123.275 123.275 114.455 8.820 RESID 17 (V): HA 3.728 3.728 4.127 -0.399 RESID 17 (V): C 174.430 174.430 175.198 -0.768 RESID 17 (V): CA 62.504 62.504 62.288 0.216 RESID 17 (V): CB 28.231 28.231 32.745 -4.514 RESID 17 (V): H 8.550 8.550 7.907 0.643 RESID 18 (S): N 116.499 116.499 114.500 1.999 RESID 18 (S): HA 3.822 3.822 4.127 -0.305 RESID 18 (S): CA 58.484 58.484 58.750 -0.266 RESID 18 (S): CB 59.109 59.109 63.598 -4.489 RESID 18 (S): H 8.447 8.447 8.039 0.408 RESID 19 (E): N 121.940 121.940 121.646 0.294 RESID 19 (E): HA 4.010 4.010 3.959 0.051 RESID 19 (E): C 175.544 175.544 178.388 -2.844 RESID 19 (E): CA 55.620 55.620 59.993 -4.373 RESID 19 (E): CB 25.447 25.447 29.587 -4.139 RESID 19 (E): H 7.686 7.686 8.807 -1.121 RESID 20 (K): N 119.855 119.855 119.989 -0.134 RESID 20 (K): HA 3.920 3.920 4.066 -0.146 RESID 20 (K): C 173.696 173.696 178.955 -5.259 RESID 20 (K): CA 56.054 56.054 59.075 -3.021 RESID 20 (K): CB 28.927 28.927 31.950 -3.023 RESID 20 (K): H 7.898 7.898 7.769 0.129 RESID 21 (L): N 119.542 119.542 121.062 -1.520 RESID 21 (L): HA 4.041 4.041 4.064 -0.023 RESID 21 (L): CA 54.347 54.347 57.652 -3.305 RESID 21 (L): CB 38.418 38.418 41.310 -2.892 RESID 21 (L): H 8.056 8.056 8.088 -0.032 RESID 22 (L): N 120.384 120.384 119.257 1.127 RESID 22 (L): HA 4.050 4.050 3.875 0.175 RESID 22 (L): CA 54.347 54.347 58.217 -3.870 RESID 22 (L): CB 37.912 37.912 41.796 -3.884 RESID 22 (L): H 8.097 8.097 8.522 -0.425 RESID 23 (R): N 119.486 119.486 117.464 2.022 RESID 23 (R): HA 3.995 3.995 4.038 -0.043 RESID 23 (R): C 175.443 175.443 178.367 -2.924 RESID 23 (R): CA 55.822 55.822 58.395 -2.572 RESID 23 (R): CB 26.332 26.332 30.358 -4.026 RESID 23 (R): H 8.032 8.032 8.022 0.010 RESID 24 (K): N 119.009 119.009 118.776 0.233 RESID 24 (K): HA 4.140 4.140 4.062 0.078 RESID 24 (K): C 175.633 175.633 178.488 -2.855 RESID 24 (K): CA 54.723 54.723 58.650 -3.926 RESID 24 (K): CB 28.610 28.610 32.166 -3.556 RESID 24 (K): H 7.860 7.860 8.022 -0.162 RESID 25 (T): N 112.776 112.776 113.405 -0.629 RESID 25 (T): HA 4.005 4.005 4.012 -0.007 RESID 25 (T): C 172.646 172.646 175.781 -3.135 RESID 25 (T): CA 61.810 61.810 64.984 -3.174 RESID 25 (T): CB 65.753 65.753 69.162 -3.409 RESID 25 (T): H 7.867 7.867 8.369 -0.502 RESID 26 (R): N 119.996 119.996 116.255 3.741 RESID 26 (R): HA 4.147 4.147 4.451 -0.304 RESID 26 (R): C 174.278 174.278 175.153 -0.875 RESID 26 (R): CA 54.347 54.347 56.972 -2.625 RESID 26 (R): CB 27.028 27.028 31.082 -4.054 RESID 26 (R): H 7.765 7.765 8.539 -0.774 RESID 27 (E): N 118.067 118.067 117.876 0.191 RESID 27 (E): HA 4.287 4.287 4.376 -0.089 RESID 27 (E): C 173.582 173.582 175.738 -2.156 RESID 27 (E): CA 53.364 53.364 56.490 -3.126 RESID 27 (E): CB 26.206 26.206 30.271 -4.065 RESID 27 (E): H 7.764 7.764 8.545 -0.781 RESID 28 (S): N 115.900 115.900 117.321 -1.421 RESID 28 (S): HA 4.740 4.740 4.447 0.293 RESID 28 (S): C 170.481 170.481 173.773 -3.292 RESID 28 (S): CA 53.132 53.132 58.270 -5.138 RESID 28 (S): CB 60.624 60.624 63.111 -2.487 RESID 28 (S): H 7.630 7.630 8.239 -0.609 RESID 29 (P): HA 4.536 4.536 4.519 0.017 RESID 29 (P): CA 60.291 60.291 62.240 -1.949 RESID 29 (P): CB 29.447 29.447 32.644 -3.197 RESID 30 (L): N 120.365 120.365 120.016 0.349 RESID 30 (L): HA 4.209 4.209 4.290 -0.081 RESID 30 (L): CA 52.756 52.756 56.607 -3.851 RESID 30 (L): CB 38.924 38.924 42.205 -3.281 RESID 30 (L): H 8.034 8.034 8.544 -0.510 RESID 31 (V): N 117.988 117.988 120.840 -2.852 RESID 31 (V): HA 4.233 4.233 3.732 0.501 RESID 31 (V): C 171.899 171.899 175.889 -3.990 RESID 31 (V): CA 57.587 57.587 67.982 -10.395 RESID 31 (V): CB 28.710 28.710 29.624 -0.914 RESID 31 (V): H 7.499 7.499 8.186 -0.687 RESID 32 (P): HA 4.537 4.537 4.352 0.185 RESID 32 (P): CA 60.096 60.096 65.762 -5.666 RESID 32 (P): CB 27.750 27.750 31.313 -3.563 RESID 33 (I): N 121.507 121.507 118.901 2.606 RESID 33 (I): HA 3.919 3.919 3.588 0.331 RESID 33 (I): C 173.025 173.025 178.338 -5.313 RESID 33 (I): CA 59.872 59.872 64.948 -5.076 RESID 33 (I): CB 34.495 34.495 37.533 -3.038 RESID 33 (I): H 7.982 7.982 7.749 0.233 RESID 34 (G): N 111.381 111.381 107.224 4.157 RESID 34 (G): C 172.987 172.987 175.570 -2.583 RESID 34 (G): CA 43.008 43.008 46.801 -3.793 RESID 34 (G): H 8.540 8.540 8.680 -0.140 RESID 35 (L): N 122.626 122.626 123.334 -0.708 RESID 35 (L): HA 4.249 4.249 3.876 0.373 RESID 35 (L): C 175.637 175.637 178.923 -3.286 RESID 35 (L): CA 54.232 54.232 57.812 -3.580 RESID 35 (L): CB 38.608 38.608 41.850 -3.242 RESID 35 (L): H 7.964 7.964 7.830 0.134 RESID 36 (G): N 106.708 106.708 105.919 0.789 RESID 36 (G): C 172.647 172.647 175.877 -3.230 RESID 36 (G): CA 44.426 44.426 47.093 -2.667 RESID 36 (G): H 8.521 8.521 8.529 -0.008 RESID 37 (G): N 108.586 108.586 109.008 -0.422 RESID 37 (G): C 173.291 173.291 176.091 -2.800 RESID 37 (G): CA 44.136 44.136 46.830 -2.694 RESID 37 (G): H 8.270 8.270 8.300 -0.030 RESID 38 (C): N 119.678 119.678 120.982 -1.304 RESID 38 (C): HA 4.244 4.244 4.234 0.010 RESID 38 (C): C 174.215 174.215 176.271 -2.056 RESID 38 (C): CA 59.236 59.236 63.486 -4.250 RESID 38 (C): CB 23.359 23.359 28.002 -4.643 RESID 38 (C): H 7.836 7.836 8.151 -0.315 RESID 39 (L): N 120.798 120.798 121.519 -0.721 RESID 39 (L): HA 4.113 4.113 3.875 0.238 RESID 39 (L): C 175.506 175.506 178.929 -3.423 RESID 39 (L): CA 54.868 54.868 59.002 -4.134 RESID 39 (L): CB 37.849 37.849 42.072 -4.223 RESID 39 (L): H 7.999 7.999 8.130 -0.131 RESID 40 (V): N 118.510 118.510 118.104 0.406 RESID 40 (V): HA 3.596 3.596 3.754 -0.158 RESID 40 (V): C 174.544 174.544 177.376 -2.832 RESID 40 (V): CA 63.719 63.719 66.539 -2.820 RESID 40 (V): CB 27.914 27.914 31.831 -3.917 RESID 40 (V): H 7.803 7.803 8.173 -0.370 RESID 41 (V): N 119.131 119.131 121.127 -1.996 RESID 41 (V): HA 3.692 3.692 3.523 0.169 RESID 41 (V): C 175.924 175.924 177.518 -1.594 RESID 41 (V): CA 63.459 63.459 66.689 -3.230 RESID 41 (V): CB 28.041 28.041 31.012 -2.971 RESID 41 (V): H 7.624 7.624 7.736 -0.112 RESID 42 (A): N 122.172 122.172 121.923 0.249 RESID 42 (A): HA 4.105 4.105 3.838 0.267 RESID 42 (A): C 176.582 176.582 178.950 -2.368 RESID 42 (A): CA 52.265 52.265 55.544 -3.280 RESID 42 (A): CB 14.880 14.880 17.921 -3.041 RESID 42 (A): H 8.008 8.008 8.447 -0.439 RESID 43 (A): N 119.990 119.990 121.858 -1.868 RESID 43 (A): HA 3.991 3.991 4.042 -0.051 RESID 43 (A): C 176.455 176.455 179.780 -3.325 RESID 43 (A): CA 52.293 52.293 55.138 -2.845 RESID 43 (A): CB 14.880 14.880 18.148 -3.268 RESID 43 (A): H 8.400 8.400 7.906 0.494 RESID 44 (Y): N 118.221 118.221 118.563 -0.342 RESID 44 (Y): HA 4.219 4.219 4.153 0.066 RESID 44 (Y): C 175.177 175.177 178.337 -3.160 RESID 44 (Y): CA 58.281 58.281 62.600 -4.319 RESID 44 (Y): CB 34.622 34.622 38.185 -3.563 RESID 44 (Y): H 8.345 8.345 8.522 -0.177 RESID 45 (R): N 119.104 119.104 119.733 -0.629 RESID 45 (R): HA 3.833 3.833 3.951 -0.118 RESID 45 (R): C 176.531 176.531 179.021 -2.490 RESID 45 (R): CA 56.430 56.430 59.772 -3.342 RESID 45 (R): CB 26.206 26.206 29.898 -3.692 RESID 45 (R): H 8.275 8.275 8.540 -0.265 RESID 46 (I): N 119.719 119.719 119.187 0.532 RESID 46 (I): HA 3.701 3.701 3.718 -0.017 RESID 46 (I): C 174.873 174.873 178.054 -3.181 RESID 46 (I): CA 61.434 61.434 64.428 -2.994 RESID 46 (I): CB 33.862 33.862 36.722 -2.860 RESID 46 (I): H 8.119 8.119 8.554 -0.435 RESID 47 (Y): N 121.419 121.419 120.067 1.352 RESID 47 (Y): HA 3.982 3.982 3.955 0.027 RESID 47 (Y): C 175.544 175.544 177.587 -2.043 RESID 47 (Y): CA 58.599 58.599 62.194 -3.595 RESID 47 (Y): CB 34.875 34.875 38.120 -3.244 RESID 47 (Y): H 8.383 8.383 8.314 0.069 RESID 48 (R): N 118.278 118.278 116.860 1.418 RESID 48 (R): HA 3.692 3.692 4.047 -0.355 RESID 48 (R): C 175.671 175.671 178.148 -2.477 RESID 48 (R): CA 54.955 54.955 58.344 -3.389 RESID 48 (R): CB 25.953 25.953 30.172 -4.219 RESID 48 (R): H 8.074 8.074 8.188 -0.114 RESID 49 (L): N 120.350 120.350 119.126 1.224 RESID 49 (L): HA 4.148 4.148 4.121 0.027 RESID 49 (L): C 175.772 175.772 178.255 -2.483 RESID 49 (L): CA 53.508 53.508 57.670 -4.162 RESID 49 (L): CB 38.481 38.481 42.419 -3.938 RESID 49 (L): H 7.744 7.744 7.898 -0.154 RESID 50 (R): N 117.990 117.990 118.793 -0.803 RESID 50 (R): HA 4.154 4.154 4.363 -0.209 RESID 50 (R): C 174.139 174.139 174.911 -0.772 RESID 50 (R): CA 54.058 54.058 56.362 -2.304 RESID 50 (R): CB 26.206 26.206 30.410 -4.204 RESID 50 (R): H 7.686 7.686 8.015 -0.329 RESID 51 (S): N 115.124 115.124 118.564 -3.440 RESID 51 (S): HA 4.274 4.274 4.591 -0.317 RESID 51 (S): C 172.392 172.392 173.696 -1.304 RESID 51 (S): CA 56.112 56.112 56.895 -0.783 RESID 51 (S): CB 60.075 60.075 63.821 -3.745 RESID 51 (S): H 7.873 7.873 8.690 -0.817 RESID 52 (R): N 122.132 122.132 122.089 0.043 RESID 52 (R): HA 4.276 4.276 4.210 0.066 RESID 52 (R): C 174.316 174.316 177.399 -3.083 RESID 52 (R): CA 53.422 53.422 57.322 -3.901 RESID 52 (R): CB 26.332 26.332 30.206 -3.874 RESID 52 (R): H 7.923 7.923 8.234 -0.311 RESID 53 (G): N 108.907 108.907 113.507 -4.600 RESID 53 (G): C 171.405 171.405 174.511 -3.106 RESID 53 (G): CA 42.459 42.459 45.465 -3.006 RESID 53 (G): H 8.142 8.142 8.721 -0.579 RESID 54 (S): N 115.609 115.609 117.131 -1.522 RESID 54 (S): HA 4.470 4.470 4.735 -0.265 RESID 54 (S): C 172.367 172.367 174.930 -2.563 RESID 54 (S): CA 55.504 55.504 58.521 -3.017 RESID 54 (S): CB 60.537 60.537 64.803 -4.266 RESID 54 (S): H 8.042 8.042 8.338 -0.296 RESID 55 (T): N 117.148 117.148 115.651 1.497 RESID 55 (T): HA 4.244 4.244 4.006 0.238 RESID 55 (T): C 171.785 171.785 173.074 -1.289 RESID 55 (T): CA 59.612 59.612 63.678 -4.066 RESID 55 (T): CB 66.322 66.322 67.352 -1.030 RESID 55 (T): H 8.123 8.123 8.323 -0.200 RESID 56 (K): N 123.462 123.462 120.331 3.131 RESID 56 (K): HA 4.244 4.244 4.360 -0.116 RESID 56 (K): C 173.848 173.848 176.511 -2.663 RESID 56 (K): CA 53.566 53.566 56.197 -2.631 RESID 56 (K): CB 29.117 29.117 33.752 -4.635 RESID 56 (K): H 8.184 8.184 7.698 0.486 RESID 57 (M): N 121.145 121.145 121.186 -0.041 RESID 57 (M): HA 4.425 4.425 3.906 0.519 RESID 57 (M): C 172.835 172.835 176.709 -3.874 RESID 57 (M): CA 52.930 52.930 57.589 -4.659 RESID 57 (M): CB 29.876 29.876 31.841 -1.965 RESID 57 (M): H 8.153 8.153 8.974 -0.821 RESID 58 (S): N 116.811 116.811 113.326 3.485 RESID 58 (S): HA 4.470 4.470 4.155 0.315 RESID 58 (S): C 171.620 171.620 173.695 -2.075 RESID 58 (S): CA 55.041 55.041 60.119 -5.078 RESID 58 (S): CB 60.653 60.653 63.028 -2.375 RESID 58 (S): H 7.895 7.895 8.681 -0.786 RESID 59 (I): N 122.346 122.346 116.997 5.349 RESID 59 (I): HA 3.990 3.990 4.507 -0.517 RESID 59 (I): C 173.127 173.127 175.381 -2.254 RESID 59 (I): CA 58.542 58.542 60.538 -1.996 RESID 59 (I): CB 34.938 34.938 40.166 -5.228 RESID 59 (I): H 8.110 8.110 7.702 0.408 RESID 60 (H): N 121.006 121.006 123.569 -2.563 RESID 60 (H): HA 4.014 4.014 4.523 -0.509 RESID 60 (H): C 172.443 172.443 175.957 -3.514 RESID 60 (H): CA 53.364 53.364 58.322 -4.958 RESID 60 (H): CB 25.510 25.510 30.075 -4.565 RESID 60 (H): H 8.235 8.235 8.707 -0.472 RESID 61 (L): N 120.472 120.472 118.174 2.298 RESID 61 (L): HA 4.189 4.189 4.056 0.133 RESID 61 (L): CA 53.190 53.190 56.640 -3.450 RESID 61 (L): CB 38.864 38.864 42.410 -3.546 RESID 61 (L): H 8.045 8.045 7.801 0.244 RESID 62 (I): N 117.281 117.281 115.720 1.561 RESID 62 (I): HA 3.897 3.897 3.861 0.036 RESID 62 (I): CA 59.149 59.149 61.234 -2.085 RESID 62 (I): CB 34.432 34.432 36.855 -2.423 RESID 62 (I): H 7.555 7.555 7.792 -0.237 RESID 63 (H): N 119.488 119.488 118.331 1.157 RESID 63 (H): HA 4.637 4.637 4.454 0.183 RESID 63 (H): CA 52.438 52.438 56.487 -4.049 RESID 63 (H): CB 25.130 25.130 29.257 -4.127 RESID 63 (H): H 8.179 8.179 8.131 0.048 RESID 64 (T): N 112.132 112.132 117.195 -5.063 RESID 64 (T): HA 4.296 4.296 4.366 -0.070 RESID 64 (T): C 175.063 175.063 174.684 0.379 RESID 64 (T): CA 58.802 58.802 62.803 -4.001 RESID 64 (T): CB 67.588 67.588 70.348 -2.760 RESID 64 (T): H 7.576 7.576 8.143 -0.567 RESID 65 (R): N 123.493 123.493 119.080 4.413 RESID 65 (R): HA 4.296 4.296 4.537 -0.241 RESID 65 (R): C 175.633 175.633 177.457 -1.824 RESID 65 (R): CA 55.331 55.331 56.845 -1.514 RESID 65 (R): CB 26.143 26.143 31.076 -4.933 RESID 65 (R): H 8.713 8.713 7.923 0.790 RESID 66 (V): N 117.974 117.974 119.879 -1.905 RESID 66 (V): HA 3.997 3.997 3.879 0.118 RESID 66 (V): C 174.215 174.215 177.352 -3.137 RESID 66 (V): CA 61.694 61.694 65.469 -3.775 RESID 66 (V): CB 28.041 28.041 30.741 -2.700 RESID 66 (V): H 7.987 7.987 8.088 -0.101 RESID 67 (A): N 123.016 123.016 123.946 -0.930 RESID 67 (A): HA 4.000 4.000 4.163 -0.163 RESID 67 (A): C 175.367 175.367 179.372 -4.005 RESID 67 (A): CA 52.120 52.120 54.938 -2.818 RESID 67 (A): CB 14.753 14.753 17.934 -3.181 RESID 67 (A): H 7.645 7.645 8.188 -0.543 RESID 68 (A): N 120.682 120.682 120.599 0.083 RESID 68 (A): HA 4.179 4.179 3.913 0.266 RESID 68 (A): C 178.354 178.354 179.751 -1.397 RESID 68 (A): CA 52.149 52.149 55.417 -3.268 RESID 68 (A): CB 14.753 14.753 17.987 -3.234 RESID 68 (A): H 7.931 7.931 8.572 -0.641 RESID 69 (Q): N 119.129 119.129 118.687 0.442 RESID 69 (Q): HA 4.276 4.276 4.047 0.229 RESID 69 (Q): C 175.430 175.430 178.118 -2.688 RESID 69 (Q): CA 55.273 55.273 58.400 -3.127 RESID 69 (Q): CB 25.130 25.130 28.742 -3.612 RESID 69 (Q): H 8.213 8.213 7.963 0.250 RESID 70 (A): N 122.065 122.065 122.731 -0.666 RESID 70 (A): HA 4.000 4.000 3.780 0.220 RESID 70 (A): C 176.734 176.734 179.375 -2.641 RESID 70 (A): CA 52.149 52.149 55.027 -2.878 RESID 70 (A): CB 14.753 14.753 17.809 -3.056 RESID 70 (A): H 8.397 8.397 8.138 0.259 RESID 71 (C): N 115.893 115.893 116.051 -0.158 RESID 71 (C): HA 4.053 4.053 4.094 -0.041 RESID 71 (C): C 173.696 173.696 176.652 -2.956 RESID 71 (C): CA 60.451 60.451 61.462 -1.011 RESID 71 (C): CB 23.485 23.485 26.706 -3.221 RESID 71 (C): H 8.169 8.169 8.396 -0.227 RESID 72 (A): N 122.868 122.868 123.572 -0.704 RESID 72 (A): HA 4.260 4.260 3.913 0.347 RESID 72 (A): C 177.886 177.886 179.275 -1.389 RESID 72 (A): CA 52.033 52.033 55.435 -3.402 RESID 72 (A): CB 14.753 14.753 17.964 -3.211 RESID 72 (A): H 7.742 7.742 7.916 -0.174 RESID 73 (V): N 118.066 118.066 115.698 2.368 RESID 73 (V): HA 3.776 3.776 3.634 0.142 RESID 73 (V): C 175.696 175.696 177.747 -2.051 RESID 73 (V): CA 62.649 62.649 66.169 -3.520 RESID 73 (V): CB 28.104 28.104 31.125 -3.021 RESID 73 (V): H 8.050 8.050 8.219 -0.169 RESID 74 (G): N 109.146 109.146 108.196 0.950 RESID 74 (G): C 171.962 171.962 175.623 -3.661 RESID 74 (G): CA 44.570 44.570 47.476 -2.906 RESID 74 (G): H 8.648 8.648 7.905 0.743 RESID 75 (A): N 123.035 123.035 124.656 -1.621 RESID 75 (A): HA 4.089 4.089 4.017 0.072 RESID 75 (A): C 178.253 178.253 179.432 -1.179 RESID 75 (A): CA 52.438 52.438 54.733 -2.295 RESID 75 (A): CB 14.690 14.690 18.375 -3.685 RESID 75 (A): H 8.213 8.213 8.143 0.070 RESID 76 (I): N 120.121 120.121 119.478 0.643 RESID 76 (I): HA 3.829 3.829 3.405 0.424 RESID 76 (I): C 176.506 176.506 178.112 -1.606 RESID 76 (I): CA 61.318 61.318 65.682 -4.364 RESID 76 (I): CB 34.368 34.368 37.732 -3.364 RESID 76 (I): H 7.523 7.523 8.077 -0.554 RESID 77 (M): N 120.468 120.468 118.231 2.237 RESID 77 (M): HA 4.116 4.116 4.017 0.099 RESID 77 (M): C 175.038 175.038 178.411 -3.373 RESID 77 (M): CA 56.314 56.314 59.421 -3.107 RESID 77 (M): CB 34.242 34.242 32.603 1.639 RESID 77 (M): H 8.239 8.239 8.132 0.107 RESID 78 (L): N 119.389 119.389 119.697 -0.308 RESID 78 (L): HA 3.964 3.964 3.912 0.052 RESID 78 (L): C 176.202 176.202 178.961 -2.759 RESID 78 (L): CA 54.868 54.868 58.447 -3.579 RESID 78 (L): CB 37.785 37.785 41.675 -3.889 RESID 78 (L): H 8.571 8.571 8.350 0.221 RESID 79 (G): N 105.857 105.857 105.870 -0.013 RESID 79 (G): C 173.861 173.861 175.225 -1.364 RESID 79 (G): CA 44.252 44.252 46.620 -2.369 RESID 79 (G): H 8.006 8.006 8.476 -0.470 RESID 80 (A): N 125.631 125.631 125.505 0.126 RESID 80 (A): HA 4.295 4.295 3.936 0.359 RESID 80 (A): C 177.544 177.544 179.694 -2.150 RESID 80 (A): CA 52.004 52.004 55.396 -3.392 RESID 80 (A): CB 14.690 14.690 18.540 -3.850 RESID 80 (A): H 7.971 7.971 8.106 -0.135 RESID 81 (V): N 118.858 118.858 116.555 2.303 RESID 81 (V): HA 3.740 3.740 3.717 0.023 RESID 81 (V): C 174.974 174.974 177.687 -2.713 RESID 81 (V): CA 63.314 63.314 65.196 -1.882 RESID 81 (V): CB 27.788 27.788 30.044 -2.256 RESID 81 (V): H 8.206 8.206 8.449 -0.243 RESID 82 (Y): N 121.151 121.151 121.295 -0.144 RESID 82 (Y): HA 4.277 4.277 3.975 0.302 RESID 82 (Y): C 176.038 176.038 178.381 -2.343 RESID 82 (Y): CA 58.802 58.802 62.816 -4.014 RESID 82 (Y): CB 34.432 34.432 37.972 -3.541 RESID 82 (Y): H 8.614 8.614 8.218 0.396 RESID 83 (T): N 118.253 118.253 114.917 3.336 RESID 83 (T): HA 4.340 4.340 4.020 0.320 RESID 83 (T): CA 63.980 63.980 67.380 -3.401 RESID 83 (T): CB 65.437 65.437 68.875 -3.438 RESID 83 (T): H 8.361 8.361 8.494 -0.133 RESID 84 (M): N 121.616 121.616 122.426 -0.810 RESID 84 (M): C 175.949 175.949 178.026 -2.077 RESID 84 (M): CA 56.603 56.603 59.089 -2.486 RESID 84 (M): CB 29.180 29.180 31.979 -2.799 RESID 84 (M): H 8.053 8.053 8.190 -0.137 RESID 85 (Y): N 120.690 120.690 119.303 1.387 RESID 85 (Y): HA 4.170 4.170 4.029 0.141 RESID 85 (Y): C 173.709 173.709 178.365 -4.656 RESID 85 (Y): CA 58.484 58.484 61.921 -3.437 RESID 85 (Y): CB 34.938 34.938 38.349 -3.411 RESID 85 (Y): H 8.543 8.543 8.569 -0.026 RESID 86 (S): N 115.536 115.536 114.175 1.361 RESID 86 (S): HA 3.802 3.802 4.098 -0.296 RESID 86 (S): C 174.709 174.709 177.455 -2.746 RESID 86 (S): CA 58.542 58.542 61.990 -3.448 RESID 86 (S): CB 59.243 59.243 62.918 -3.675 RESID 86 (S): H 8.422 8.422 8.093 0.329 RESID 87 (D): N 121.132 121.132 122.556 -1.424 RESID 87 (D): HA 4.349 4.349 4.407 -0.058 RESID 87 (D): C 175.177 175.177 178.053 -2.876 RESID 87 (D): CA 53.769 53.769 57.520 -3.751 RESID 87 (D): CB 36.330 36.330 40.625 -4.295 RESID 87 (D): H 8.295 8.295 8.574 -0.279 RESID 88 (Y): N 122.430 122.430 117.885 4.545 RESID 88 (Y): HA 4.116 4.116 4.212 -0.096 RESID 88 (Y): C 174.772 174.772 176.318 -1.546 RESID 88 (Y): CA 58.542 58.542 59.530 -0.988 RESID 88 (Y): CB 35.128 35.128 38.406 -3.278 RESID 88 (Y): H 7.919 7.919 7.932 -0.013 RESID 89 (V): N 118.321 118.321 119.815 -1.494 RESID 89 (V): HA 3.426 3.426 3.902 -0.476 RESID 89 (V): C 176.101 176.101 176.548 -0.447 RESID 89 (V): CA 62.794 62.794 63.051 -0.257 RESID 89 (V): CB 27.851 27.851 32.594 -4.743 RESID 89 (V): H 8.121 8.121 7.470 0.651 RESID 90 (K): N 120.272 120.272 130.740 -10.468 RESID 90 (K): HA 4.009 4.009 4.280 -0.271 RESID 90 (K): C 176.126 176.126 175.759 0.367 RESID 90 (K): CA 55.851 55.851 56.773 -0.922 RESID 90 (K): CB 28.610 28.610 31.160 -2.550 RESID 90 (K): H 7.708 7.708 8.695 -0.987 RESID 91 (R): N 119.904 119.904 121.552 -1.648 RESID 91 (R): HA 4.028 4.028 4.398 -0.370 RESID 91 (R): C 175.544 175.544 174.593 0.951 RESID 91 (R): CA 55.186 55.186 56.396 -1.210 RESID 91 (R): CB 26.269 26.269 31.109 -4.840 RESID 91 (R): H 7.685 7.685 8.000 -0.315 RESID 92 (M): N 118.654 118.654 122.919 -4.265 RESID 92 (M): HA 4.248 4.248 4.668 -0.420 RESID 92 (M): C 174.810 174.810 173.589 1.221 RESID 92 (M): CA 53.508 53.508 55.713 -2.205 RESID 92 (M): CB 26.016 26.016 34.580 -8.563 RESID 92 (M): H 7.790 7.790 7.960 -0.170 RESID 93 (A): N 122.890 122.890 124.823 -1.933 RESID 93 (A): HA 4.211 4.211 4.515 -0.304 RESID 93 (A): C 175.633 175.633 177.021 -1.388 RESID 93 (A): CA 49.922 49.922 52.105 -2.183 RESID 93 (A): CB 15.259 15.259 19.562 -4.303 RESID 93 (A): H 7.648 7.648 8.539 -0.891 RESID 94 (Q): N 119.315 119.315 119.714 -0.399 RESID 94 (Q): HA 4.199 4.199 4.011 0.188 RESID 94 (Q): C 173.676 173.676 174.793 -1.117 RESID 94 (Q): CA 53.364 53.364 56.697 -3.333 RESID 94 (Q): CB 25.890 25.890 27.206 -1.316 RESID 94 (Q): H 7.887 7.887 8.172 -0.285 RESID 95 (D): N 121.546 121.546 121.796 -0.250 RESID 95 (D): HA 4.560 4.560 4.288 0.272 RESID 95 (D): CA 51.484 51.484 56.885 -5.401 RESID 95 (D): CB 37.722 37.722 41.211 -3.489 RESID 95 (D): H 8.199 8.199 8.735 -0.536 RESID 96 (A): N 125.033 125.033 121.902 3.131 RESID 96 (A): HA 4.255 4.255 4.110 0.145 RESID 96 (A): C 175.645 175.645 178.383 -2.738 RESID 96 (A): CA 49.777 49.777 53.664 -3.887 RESID 96 (A): CB 15.576 15.576 18.698 -3.122 RESID 96 (A): H 8.062 8.062 8.055 0.007 RESID 97 (G): N 108.048 108.048 108.329 -0.281 RESID 97 (G): C 171.418 171.418 174.007 -2.589 RESID 97 (G): CA 42.140 42.140 44.607 -2.467 RESID 97 (G): H 8.196 8.196 8.146 0.050 RESID 98 (E): N 121.445 121.445 121.265 0.180 RESID 98 (E): HA 4.265 4.265 4.279 -0.014 RESID 98 (E): C 172.987 172.987 176.251 -3.264 RESID 98 (E): CA 53.277 53.277 55.614 -2.337 RESID 98 (E): CB 26.396 26.396 30.646 -4.250 RESID 98 (E): H 8.086 8.086 7.987 0.099 N HA C CA CB H RESID 3 (A): -0.124 ----- -1.814 -4.014 -3.005 -0.508 RESID 4 (N): -1.621 -0.059 -1.340 -2.679 -4.493 0.070 RESID 5 (R): -0.683 -0.301 -2.396 -3.325 -3.771 -0.454 RESID 6 (R): -1.572 -0.264 -1.669 -4.490 -3.539 -0.357 RESID 7 (W): -5.192 -0.098 -4.245 -3.746 -4.064 -0.882 RESID 8 (W): -4.142 -0.601 -3.558 -2.465 -5.391 -1.361 RESID 9 (V): -3.297 -0.566 -3.592 -2.557 -5.285 -1.452 RESID 11 (P): ----- ----- ----- -2.166 -3.285 ----- RESID 12 (D): -2.190 -0.274 -0.853 -2.788 -4.473 -0.149 RESID 13 (D): -3.073 -0.029 0.221 -3.287 -4.717 -0.508 RESID 14 (E): -1.217 -0.322 -1.612 -1.895 -3.855 -0.207 RESID 15 (D): -3.627 -0.242 -2.842 -1.848 -5.242 -0.121 RESID 16 (C): -4.726 0.212 ----- -5.029 -3.563 -0.911 RESID 17 (V): 8.820 -0.399 -0.768 0.216 -4.514 0.643 RESID 18 (S): 1.999 -0.305 ----- -0.266 -4.489 0.408 RESID 19 (E): 0.294 0.051 -2.844 -4.373 -4.139 -1.121 RESID 20 (K): -0.134 -0.146 -5.259 -3.021 -3.023 0.129 RESID 21 (L): -1.520 -0.023 ----- -3.305 -2.892 -0.032 RESID 22 (L): 1.127 0.175 ----- -3.870 -3.884 -0.425 RESID 23 (R): 2.022 -0.043 -2.924 -2.572 -4.026 0.010 RESID 24 (K): 0.233 0.078 -2.855 -3.926 -3.556 -0.162 RESID 25 (T): -0.629 -0.007 -3.135 -3.174 -3.409 -0.502 RESID 26 (R): 3.741 -0.304 -0.875 -2.625 -4.054 -0.774 RESID 27 (E): 0.191 -0.089 -2.156 -3.126 -4.065 -0.781 RESID 28 (S): -1.421 0.293 -3.292 -5.138 -2.487 -0.609 RESID 29 (P): ----- 0.017 ----- -1.949 -3.197 ----- RESID 30 (L): 0.349 -0.081 ----- -3.851 -3.281 -0.510 RESID 31 (V): -2.852 0.501 -3.990 -10.395 -0.914 -0.687 RESID 32 (P): ----- 0.185 ----- -5.666 -3.563 ----- RESID 33 (I): 2.606 0.331 -5.313 -5.076 -3.038 0.233 RESID 34 (G): 4.157 ----- -2.583 -3.793 ----- -0.140 RESID 35 (L): -0.708 0.373 -3.286 -3.580 -3.242 0.134 RESID 36 (G): 0.789 ----- -3.230 -2.667 ----- -0.008 RESID 37 (G): -0.422 ----- -2.800 -2.694 ----- -0.030 RESID 38 (C): -1.304 0.010 -2.056 -4.250 -4.643 -0.315 RESID 39 (L): -0.721 0.238 -3.423 -4.134 -4.223 -0.131 RESID 40 (V): 0.406 -0.158 -2.832 -2.820 -3.917 -0.370 RESID 41 (V): -1.996 0.169 -1.594 -3.230 -2.971 -0.112 RESID 42 (A): 0.249 0.267 -2.368 -3.280 -3.041 -0.439 RESID 43 (A): -1.868 -0.051 -3.325 -2.845 -3.268 0.494 RESID 44 (Y): -0.342 0.066 -3.160 -4.319 -3.563 -0.177 RESID 45 (R): -0.629 -0.118 -2.490 -3.342 -3.692 -0.265 RESID 46 (I): 0.532 -0.017 -3.181 -2.994 -2.860 -0.435 RESID 47 (Y): 1.352 0.027 -2.043 -3.595 -3.244 0.069 RESID 48 (R): 1.418 -0.355 -2.477 -3.389 -4.219 -0.114 RESID 49 (L): 1.224 0.027 -2.483 -4.162 -3.938 -0.154 RESID 50 (R): -0.803 -0.209 -0.772 -2.304 -4.204 -0.329 RESID 51 (S): -3.440 -0.317 -1.304 -0.783 -3.745 -0.817 RESID 52 (R): 0.043 0.066 -3.083 -3.901 -3.874 -0.311 RESID 53 (G): -4.600 ----- -3.106 -3.006 ----- -0.579 RESID 54 (S): -1.522 -0.265 -2.563 -3.017 -4.266 -0.296 RESID 55 (T): 1.497 0.238 -1.289 -4.066 -1.030 -0.200 RESID 56 (K): 3.131 -0.116 -2.663 -2.631 -4.635 0.486 RESID 57 (M): -0.041 0.519 -3.874 -4.659 -1.965 -0.821 RESID 58 (S): 3.485 0.315 -2.075 -5.078 -2.375 -0.786 RESID 59 (I): 5.349 -0.517 -2.254 -1.996 -5.228 0.408 RESID 60 (H): -2.563 -0.509 -3.514 -4.958 -4.565 -0.472 RESID 61 (L): 2.298 0.133 ----- -3.450 -3.546 0.244 RESID 62 (I): 1.561 0.036 ----- -2.085 -2.423 -0.237 RESID 63 (H): 1.157 0.183 ----- -4.049 -4.127 0.048 RESID 64 (T): -5.063 -0.070 0.379 -4.001 -2.760 -0.567 RESID 65 (R): 4.413 -0.241 -1.824 -1.514 -4.933 0.790 RESID 66 (V): -1.905 0.118 -3.137 -3.775 -2.700 -0.101 RESID 67 (A): -0.930 -0.163 -4.005 -2.818 -3.181 -0.543 RESID 68 (A): 0.083 0.266 -1.397 -3.268 -3.234 -0.641 RESID 69 (Q): 0.442 0.229 -2.688 -3.127 -3.612 0.250 RESID 70 (A): -0.666 0.220 -2.641 -2.878 -3.056 0.259 RESID 71 (C): -0.158 -0.041 -2.956 -1.011 -3.221 -0.227 RESID 72 (A): -0.704 0.347 -1.389 -3.402 -3.211 -0.174 RESID 73 (V): 2.368 0.142 -2.051 -3.520 -3.021 -0.169 RESID 74 (G): 0.950 ----- -3.661 -2.906 ----- 0.743 RESID 75 (A): -1.621 0.072 -1.179 -2.295 -3.685 0.070 RESID 76 (I): 0.643 0.424 -1.606 -4.364 -3.364 -0.554 RESID 77 (M): 2.237 0.099 -3.373 -3.107 1.639 0.107 RESID 78 (L): -0.308 0.052 -2.759 -3.579 -3.889 0.221 RESID 79 (G): -0.013 ----- -1.364 -2.369 ----- -0.470 RESID 80 (A): 0.126 0.359 -2.150 -3.392 -3.850 -0.135 RESID 81 (V): 2.303 0.023 -2.713 -1.882 -2.256 -0.243 RESID 82 (Y): -0.144 0.302 -2.343 -4.014 -3.541 0.396 RESID 83 (T): 3.336 0.320 ----- -3.401 -3.438 -0.133 RESID 84 (M): -0.810 ----- -2.077 -2.486 -2.799 -0.137 RESID 85 (Y): 1.387 0.141 -4.656 -3.437 -3.411 -0.026 RESID 86 (S): 1.361 -0.296 -2.746 -3.448 -3.675 0.329 RESID 87 (D): -1.424 -0.058 -2.876 -3.751 -4.295 -0.279 RESID 88 (Y): 4.545 -0.096 -1.546 -0.988 -3.278 -0.013 RESID 89 (V): -1.494 -0.476 -0.447 -0.257 -4.743 0.651 RESID 90 (K): -10.468 -0.271 0.367 -0.922 -2.550 -0.987 RESID 91 (R): -1.648 -0.370 0.951 -1.210 -4.840 -0.315 RESID 92 (M): -4.265 -0.420 1.221 -2.205 -8.563 -0.170 RESID 93 (A): -1.933 -0.304 -1.388 -2.183 -4.303 -0.891 RESID 94 (Q): -0.399 0.188 -1.117 -3.333 -1.316 -0.285 RESID 95 (D): -0.250 0.272 ----- -5.401 -3.489 -0.536 RESID 96 (A): 3.131 0.145 -2.738 -3.887 -3.122 0.007 RESID 97 (G): -0.281 ----- -2.589 -2.467 ----- 0.050 RESID 98 (E): 0.180 -0.014 -3.264 -2.337 -4.250 0.099 DATA CS_STAT_INFO N RMS: 2.602 ppm Count: 93 Average Difference: 0.187 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 100 Average Difference: -0.023 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 2.654 ppm Count: 83 Average Difference: 2.353 +/- 1.236 ppm DATA CS_STAT_INFO CA RMS: 3.461 ppm Count: 96 Average Difference: 3.186 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.762 ppm Count: 89 Average Difference: 3.583 +/- 1.154 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 93 Average Difference: 0.223 +/- 0.435 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.651 -0.417 RESID 2 (S): HA 4.828 4.828 4.563 0.265 RESID 2 (S): C 171.696 171.696 174.115 -2.419 RESID 2 (S): CA 55.273 55.273 58.859 -3.586 RESID 2 (S): CB 60.624 60.624 64.052 -3.428 RESID 2 (S): H 7.958 7.958 8.175 -0.217 RESID 3 (A): N 125.895 125.895 124.138 1.757 RESID 3 (A): C 174.633 174.633 176.062 -1.429 RESID 3 (A): CA 49.719 49.719 52.444 -2.725 RESID 3 (A): CB 15.512 15.512 18.943 -3.431 RESID 3 (A): H 8.273 8.273 8.071 0.202 RESID 4 (N): N 118.166 118.166 118.493 -0.327 RESID 4 (N): HA 4.600 4.600 4.745 -0.145 RESID 4 (N): C 172.089 172.089 173.547 -1.458 RESID 4 (N): CA 50.269 50.269 54.046 -3.777 RESID 4 (N): CB 35.571 35.571 38.772 -3.201 RESID 4 (N): H 8.307 8.307 8.680 -0.373 RESID 5 (R): N 121.553 121.553 124.048 -2.495 RESID 5 (R): HA 4.169 4.169 4.478 -0.309 RESID 5 (R): C 173.013 173.013 174.478 -1.465 RESID 5 (R): CA 52.814 52.814 56.959 -4.145 RESID 5 (R): CB 27.218 27.218 31.835 -4.617 RESID 5 (R): H 8.058 8.058 8.398 -0.340 RESID 6 (R): N 122.689 122.689 125.815 -3.126 RESID 6 (R): HA 3.941 3.941 4.683 -0.742 RESID 6 (R): C 173.392 173.392 174.219 -0.827 RESID 6 (R): CA 52.265 52.265 56.268 -4.003 RESID 6 (R): CB 26.206 26.206 31.511 -5.305 RESID 6 (R): H 8.122 8.122 8.580 -0.458 RESID 7 (W): N 120.901 120.901 129.055 -8.154 RESID 7 (W): HA 4.418 4.418 4.984 -0.566 RESID 7 (W): C 172.557 172.557 174.440 -1.883 RESID 7 (W): CA 54.521 54.521 57.523 -3.002 RESID 7 (W): CB 26.079 26.079 30.298 -4.219 RESID 7 (W): H 7.585 7.585 8.829 -1.244 RESID 8 (W): N 118.192 118.192 121.001 -2.809 RESID 8 (W): HA 4.451 4.451 4.495 -0.044 RESID 8 (W): C 171.456 171.456 173.674 -2.218 RESID 8 (W): CA 53.942 53.942 55.914 -1.972 RESID 8 (W): CB 25.510 25.510 29.782 -4.272 RESID 8 (W): H 6.811 6.811 7.750 -0.939 RESID 9 (V): N 122.005 122.005 118.195 3.810 RESID 9 (V): HA 4.152 4.152 3.524 0.628 RESID 9 (V): C 170.671 170.671 174.011 -3.340 RESID 9 (V): CA 56.083 56.083 62.350 -6.268 RESID 9 (V): CB 29.180 29.180 31.994 -2.814 RESID 9 (V): H 6.949 6.949 8.034 -1.085 RESID 11 (P): CA 60.332 60.332 64.182 -3.850 RESID 11 (P): CB 29.383 29.383 32.019 -2.636 RESID 12 (D): N 119.443 119.443 118.998 0.445 RESID 12 (D): HA 4.524 4.524 4.632 -0.108 RESID 12 (D): C 174.215 174.215 175.468 -1.253 RESID 12 (D): CA 51.426 51.426 54.166 -2.740 RESID 12 (D): CB 37.279 37.279 41.220 -3.941 RESID 12 (D): H 8.241 8.241 7.815 0.426 RESID 13 (D): N 119.369 119.369 118.761 0.608 RESID 13 (D): HA 4.580 4.580 4.787 -0.207 RESID 13 (D): C 175.379 175.379 176.566 -1.187 RESID 13 (D): CA 51.107 51.107 55.157 -4.050 RESID 13 (D): CB 37.342 37.342 42.247 -4.905 RESID 13 (D): H 7.980 7.980 8.457 -0.477 RESID 14 (E): N 121.036 121.036 117.297 3.739 RESID 14 (E): HA 4.160 4.160 4.336 -0.176 RESID 14 (E): C 173.633 173.633 174.929 -1.296 RESID 14 (E): CA 54.116 54.116 56.698 -2.582 RESID 14 (E): CB 26.206 26.206 31.466 -5.260 RESID 14 (E): H 8.197 8.197 7.834 0.363 RESID 15 (D): N 120.130 120.130 119.831 0.299 RESID 15 (D): HA 4.642 4.642 4.450 0.192 RESID 15 (D): C 173.595 173.595 175.420 -1.825 RESID 15 (D): CA 51.455 51.455 54.784 -3.329 RESID 15 (D): CB 37.469 37.469 39.608 -2.139 RESID 15 (D): H 8.308 8.308 8.658 -0.350 RESID 16 (C): N 118.700 118.700 114.911 3.789 RESID 16 (C): HA 4.451 4.451 3.973 0.478 RESID 16 (C): CA 55.736 55.736 61.871 -6.135 RESID 16 (C): CB 24.687 24.687 27.348 -2.660 RESID 16 (C): H 7.968 7.968 8.418 -0.450 RESID 17 (V): N 123.275 123.275 114.624 8.651 RESID 17 (V): HA 3.728 3.728 4.200 -0.472 RESID 17 (V): C 174.430 174.430 175.834 -1.404 RESID 17 (V): CA 62.504 62.504 62.504 0.000 RESID 17 (V): CB 28.231 28.231 33.200 -4.969 RESID 17 (V): H 8.550 8.550 8.120 0.430 RESID 18 (S): N 116.499 116.499 115.357 1.142 RESID 18 (S): HA 3.822 3.822 4.064 -0.242 RESID 18 (S): CA 58.484 58.484 58.769 -0.285 RESID 18 (S): CB 59.109 59.109 63.710 -4.601 RESID 18 (S): H 8.447 8.447 7.989 0.458 RESID 19 (E): N 121.940 121.940 120.585 1.355 RESID 19 (E): HA 4.010 4.010 3.994 0.016 RESID 19 (E): C 175.544 175.544 178.342 -2.798 RESID 19 (E): CA 55.620 55.620 59.612 -3.992 RESID 19 (E): CB 25.447 25.447 29.380 -3.933 RESID 19 (E): H 7.686 7.686 8.865 -1.179 RESID 20 (K): N 119.855 119.855 120.764 -0.909 RESID 20 (K): HA 3.920 3.920 4.054 -0.134 RESID 20 (K): C 173.696 173.696 178.731 -5.035 RESID 20 (K): CA 56.054 56.054 58.989 -2.935 RESID 20 (K): CB 28.927 28.927 32.080 -3.153 RESID 20 (K): H 7.898 7.898 7.818 0.080 RESID 21 (L): N 119.542 119.542 120.603 -1.061 RESID 21 (L): HA 4.041 4.041 4.094 -0.053 RESID 21 (L): CA 54.347 54.347 57.395 -3.048 RESID 21 (L): CB 38.418 38.418 41.276 -2.858 RESID 21 (L): H 8.056 8.056 8.020 0.036 RESID 22 (L): N 120.384 120.384 119.910 0.474 RESID 22 (L): HA 4.050 4.050 3.909 0.141 RESID 22 (L): CA 54.347 54.347 58.549 -4.202 RESID 22 (L): CB 37.912 37.912 41.912 -4.000 RESID 22 (L): H 8.097 8.097 8.564 -0.467 RESID 23 (R): N 119.486 119.486 116.875 2.611 RESID 23 (R): HA 3.995 3.995 4.065 -0.070 RESID 23 (R): C 175.443 175.443 177.945 -2.502 RESID 23 (R): CA 55.822 55.822 58.261 -2.439 RESID 23 (R): CB 26.332 26.332 30.499 -4.167 RESID 23 (R): H 8.032 8.032 8.109 -0.077 RESID 24 (K): N 119.009 119.009 117.514 1.495 RESID 24 (K): HA 4.140 4.140 4.043 0.097 RESID 24 (K): C 175.633 175.633 177.434 -1.801 RESID 24 (K): CA 54.723 54.723 58.410 -3.687 RESID 24 (K): CB 28.610 28.610 32.625 -4.015 RESID 24 (K): H 7.860 7.860 7.984 -0.124 RESID 25 (T): N 112.776 112.776 113.098 -0.322 RESID 25 (T): HA 4.005 4.005 4.464 -0.459 RESID 25 (T): C 172.646 172.646 173.884 -1.238 RESID 25 (T): CA 61.810 61.810 61.558 0.252 RESID 25 (T): CB 65.753 65.753 69.397 -3.643 RESID 25 (T): H 7.867 7.867 7.995 -0.128 RESID 26 (R): N 119.996 119.996 127.669 -7.673 RESID 26 (R): HA 4.147 4.147 4.429 -0.282 RESID 26 (R): C 174.278 174.278 174.619 -0.341 RESID 26 (R): CA 54.347 54.347 57.002 -2.655 RESID 26 (R): CB 27.028 27.028 30.245 -3.217 RESID 26 (R): H 7.765 7.765 8.640 -0.875 RESID 27 (E): N 118.067 118.067 119.619 -1.552 RESID 27 (E): HA 4.287 4.287 4.343 -0.056 RESID 27 (E): C 173.582 173.582 175.773 -2.191 RESID 27 (E): CA 53.364 53.364 56.367 -3.003 RESID 27 (E): CB 26.206 26.206 29.651 -3.445 RESID 27 (E): H 7.764 7.764 8.971 -1.207 RESID 28 (S): N 115.900 115.900 118.202 -2.302 RESID 28 (S): HA 4.740 4.740 4.945 -0.205 RESID 28 (S): C 170.481 170.481 172.949 -2.468 RESID 28 (S): CA 53.132 53.132 56.197 -3.065 RESID 28 (S): CB 60.624 60.624 63.700 -3.076 RESID 28 (S): H 7.630 7.630 8.022 -0.392 RESID 29 (P): HA 4.536 4.536 4.655 -0.119 RESID 29 (P): CA 60.291 60.291 62.351 -2.060 RESID 29 (P): CB 29.447 29.447 32.584 -3.137 RESID 30 (L): N 120.365 120.365 117.576 2.789 RESID 30 (L): HA 4.209 4.209 4.558 -0.349 RESID 30 (L): CA 52.756 52.756 56.794 -4.037 RESID 30 (L): CB 38.924 38.924 41.692 -2.768 RESID 30 (L): H 8.034 8.034 8.115 -0.081 RESID 31 (V): N 117.988 117.988 122.204 -4.216 RESID 31 (V): HA 4.233 4.233 3.762 0.471 RESID 31 (V): C 171.899 171.899 175.944 -4.045 RESID 31 (V): CA 57.587 57.587 68.276 -10.689 RESID 31 (V): CB 28.710 28.710 29.040 -0.330 RESID 31 (V): H 7.499 7.499 8.589 -1.090 RESID 32 (P): HA 4.537 4.537 4.375 0.162 RESID 32 (P): CA 60.096 60.096 65.695 -5.599 RESID 32 (P): CB 27.750 27.750 31.213 -3.463 RESID 33 (I): N 121.507 121.507 118.946 2.561 RESID 33 (I): HA 3.919 3.919 3.659 0.260 RESID 33 (I): C 173.025 173.025 178.574 -5.549 RESID 33 (I): CA 59.872 59.872 63.766 -3.894 RESID 33 (I): CB 34.495 34.495 36.836 -2.341 RESID 33 (I): H 7.982 7.982 7.727 0.255 RESID 34 (G): N 111.381 111.381 107.382 3.999 RESID 34 (G): C 172.987 172.987 175.942 -2.955 RESID 34 (G): CA 43.008 43.008 46.739 -3.731 RESID 34 (G): H 8.540 8.540 8.803 -0.263 RESID 35 (L): N 122.626 122.626 123.980 -1.354 RESID 35 (L): HA 4.249 4.249 3.946 0.303 RESID 35 (L): C 175.637 175.637 178.966 -3.329 RESID 35 (L): CA 54.232 54.232 58.356 -4.124 RESID 35 (L): CB 38.608 38.608 41.818 -3.210 RESID 35 (L): H 7.964 7.964 7.900 0.064 RESID 36 (G): N 106.708 106.708 105.639 1.069 RESID 36 (G): C 172.647 172.647 176.016 -3.369 RESID 36 (G): CA 44.426 44.426 47.176 -2.751 RESID 36 (G): H 8.521 8.521 8.607 -0.086 RESID 37 (G): N 108.586 108.586 109.404 -0.818 RESID 37 (G): C 173.291 173.291 176.005 -2.714 RESID 37 (G): CA 44.136 44.136 47.046 -2.910 RESID 37 (G): H 8.270 8.270 8.251 0.019 RESID 38 (C): N 119.678 119.678 120.653 -0.975 RESID 38 (C): HA 4.244 4.244 4.235 0.009 RESID 38 (C): C 174.215 174.215 176.492 -2.277 RESID 38 (C): CA 59.236 59.236 62.357 -3.121 RESID 38 (C): CB 23.359 23.359 27.840 -4.481 RESID 38 (C): H 7.836 7.836 8.096 -0.260 RESID 39 (L): N 120.798 120.798 121.619 -0.821 RESID 39 (L): HA 4.113 4.113 3.925 0.188 RESID 39 (L): C 175.506 175.506 179.505 -3.999 RESID 39 (L): CA 54.868 54.868 58.262 -3.394 RESID 39 (L): CB 37.849 37.849 41.196 -3.347 RESID 39 (L): H 7.999 7.999 8.168 -0.169 RESID 40 (V): N 118.510 118.510 118.376 0.134 RESID 40 (V): HA 3.596 3.596 3.714 -0.118 RESID 40 (V): C 174.544 174.544 178.127 -3.583 RESID 40 (V): CA 63.719 63.719 65.819 -2.100 RESID 40 (V): CB 27.914 27.914 30.894 -2.980 RESID 40 (V): H 7.803 7.803 8.128 -0.325 RESID 41 (V): N 119.131 119.131 120.902 -1.771 RESID 41 (V): HA 3.692 3.692 3.521 0.171 RESID 41 (V): C 175.924 175.924 177.899 -1.975 RESID 41 (V): CA 63.459 63.459 67.946 -4.487 RESID 41 (V): CB 28.041 28.041 31.451 -3.410 RESID 41 (V): H 7.624 7.624 7.901 -0.277 RESID 42 (A): N 122.172 122.172 120.919 1.253 RESID 42 (A): HA 4.105 4.105 3.880 0.225 RESID 42 (A): C 176.582 176.582 179.290 -2.708 RESID 42 (A): CA 52.265 52.265 55.346 -3.081 RESID 42 (A): CB 14.880 14.880 17.762 -2.882 RESID 42 (A): H 8.008 8.008 8.220 -0.212 RESID 43 (A): N 119.990 119.990 121.832 -1.842 RESID 43 (A): HA 3.991 3.991 4.030 -0.039 RESID 43 (A): C 176.455 176.455 179.357 -2.902 RESID 43 (A): CA 52.293 52.293 55.038 -2.745 RESID 43 (A): CB 14.880 14.880 18.090 -3.210 RESID 43 (A): H 8.400 8.400 7.827 0.573 RESID 44 (Y): N 118.221 118.221 120.177 -1.956 RESID 44 (Y): HA 4.219 4.219 4.185 0.034 RESID 44 (Y): C 175.177 175.177 177.780 -2.603 RESID 44 (Y): CA 58.281 58.281 60.561 -2.280 RESID 44 (Y): CB 34.622 34.622 38.503 -3.881 RESID 44 (Y): H 8.345 8.345 8.495 -0.150 RESID 45 (R): N 119.104 119.104 120.650 -1.546 RESID 45 (R): HA 3.833 3.833 3.815 0.018 RESID 45 (R): C 176.531 176.531 178.442 -1.911 RESID 45 (R): CA 56.430 56.430 59.561 -3.131 RESID 45 (R): CB 26.206 26.206 29.725 -3.519 RESID 45 (R): H 8.275 8.275 8.283 -0.008 RESID 46 (I): N 119.719 119.719 119.809 -0.090 RESID 46 (I): HA 3.701 3.701 3.579 0.122 RESID 46 (I): C 174.873 174.873 177.558 -2.685 RESID 46 (I): CA 61.434 61.434 66.061 -4.627 RESID 46 (I): CB 33.862 33.862 37.832 -3.970 RESID 46 (I): H 8.119 8.119 8.377 -0.258 RESID 47 (Y): N 121.419 121.419 120.120 1.299 RESID 47 (Y): HA 3.982 3.982 3.918 0.064 RESID 47 (Y): C 175.544 175.544 176.823 -1.279 RESID 47 (Y): CA 58.599 58.599 61.673 -3.074 RESID 47 (Y): CB 34.875 34.875 38.323 -3.448 RESID 47 (Y): H 8.383 8.383 8.067 0.316 RESID 48 (R): N 118.278 118.278 117.855 0.423 RESID 48 (R): HA 3.692 3.692 3.692 -0.000 RESID 48 (R): C 175.671 175.671 178.095 -2.424 RESID 48 (R): CA 54.955 54.955 58.232 -3.277 RESID 48 (R): CB 25.953 25.953 30.017 -4.064 RESID 48 (R): H 8.074 8.074 7.764 0.310 RESID 49 (L): N 120.350 120.350 118.751 1.599 RESID 49 (L): HA 4.148 4.148 3.966 0.182 RESID 49 (L): C 175.772 175.772 177.941 -2.169 RESID 49 (L): CA 53.508 53.508 57.095 -3.587 RESID 49 (L): CB 38.481 38.481 42.288 -3.807 RESID 49 (L): H 7.744 7.744 8.018 -0.274 RESID 50 (R): N 117.990 117.990 118.636 -0.646 RESID 50 (R): HA 4.154 4.154 4.244 -0.090 RESID 50 (R): C 174.139 174.139 174.829 -0.690 RESID 50 (R): CA 54.058 54.058 55.870 -1.812 RESID 50 (R): CB 26.206 26.206 30.113 -3.907 RESID 50 (R): H 7.686 7.686 7.961 -0.275 RESID 51 (S): N 115.124 115.124 117.124 -2.000 RESID 51 (S): HA 4.274 4.274 4.419 -0.145 RESID 51 (S): C 172.392 172.392 173.938 -1.546 RESID 51 (S): CA 56.112 56.112 57.728 -1.616 RESID 51 (S): CB 60.075 60.075 64.778 -4.703 RESID 51 (S): H 7.873 7.873 8.385 -0.512 RESID 52 (R): N 122.132 122.132 123.490 -1.358 RESID 52 (R): HA 4.276 4.276 4.547 -0.271 RESID 52 (R): C 174.316 174.316 175.924 -1.608 RESID 52 (R): CA 53.422 53.422 56.127 -2.705 RESID 52 (R): CB 26.332 26.332 31.360 -5.028 RESID 52 (R): H 7.923 7.923 8.606 -0.683 RESID 53 (G): N 108.907 108.907 107.692 1.215 RESID 53 (G): C 171.405 171.405 173.161 -1.756 RESID 53 (G): CA 42.459 42.459 44.712 -2.253 RESID 53 (G): H 8.142 8.142 7.957 0.185 RESID 54 (S): N 115.609 115.609 114.777 0.832 RESID 54 (S): HA 4.470 4.470 4.733 -0.263 RESID 54 (S): C 172.367 172.367 174.493 -2.126 RESID 54 (S): CA 55.504 55.504 58.184 -2.680 RESID 54 (S): CB 60.537 60.537 65.486 -4.949 RESID 54 (S): H 8.042 8.042 8.236 -0.194 RESID 55 (T): N 117.148 117.148 114.985 2.163 RESID 55 (T): HA 4.244 4.244 4.372 -0.128 RESID 55 (T): C 171.785 171.785 174.595 -2.810 RESID 55 (T): CA 59.612 59.612 62.834 -3.222 RESID 55 (T): CB 66.322 66.322 69.734 -3.412 RESID 55 (T): H 8.123 8.123 8.797 -0.674 RESID 56 (K): N 123.462 123.462 120.298 3.164 RESID 56 (K): HA 4.244 4.244 4.356 -0.112 RESID 56 (K): C 173.848 173.848 175.245 -1.397 RESID 56 (K): CA 53.566 53.566 56.693 -3.127 RESID 56 (K): CB 29.117 29.117 33.507 -4.390 RESID 56 (K): H 8.184 8.184 7.997 0.187 RESID 57 (M): N 121.145 121.145 123.585 -2.440 RESID 57 (M): HA 4.425 4.425 4.201 0.224 RESID 57 (M): C 172.835 172.835 174.603 -1.768 RESID 57 (M): CA 52.930 52.930 57.270 -4.340 RESID 57 (M): CB 29.876 29.876 31.159 -1.283 RESID 57 (M): H 8.153 8.153 9.081 -0.928 RESID 58 (S): N 116.811 116.811 112.604 4.207 RESID 58 (S): HA 4.470 4.470 4.135 0.335 RESID 58 (S): C 171.620 171.620 174.181 -2.561 RESID 58 (S): CA 55.041 55.041 59.828 -4.787 RESID 58 (S): CB 60.653 60.653 62.856 -2.203 RESID 58 (S): H 7.895 7.895 8.179 -0.284 RESID 59 (I): N 122.346 122.346 120.353 1.993 RESID 59 (I): HA 3.990 3.990 3.999 -0.009 RESID 59 (I): C 173.127 173.127 175.200 -2.073 RESID 59 (I): CA 58.542 58.542 62.983 -4.441 RESID 59 (I): CB 34.938 34.938 38.074 -3.136 RESID 59 (I): H 8.110 8.110 8.712 -0.602 RESID 60 (H): N 121.006 121.006 117.698 3.308 RESID 60 (H): HA 4.014 4.014 4.483 -0.469 RESID 60 (H): C 172.443 172.443 175.098 -2.655 RESID 60 (H): CA 53.364 53.364 56.010 -2.646 RESID 60 (H): CB 25.510 25.510 29.584 -4.074 RESID 60 (H): H 8.235 8.235 8.518 -0.283 RESID 61 (L): N 120.472 120.472 122.887 -2.415 RESID 61 (L): HA 4.189 4.189 3.791 0.398 RESID 61 (L): CA 53.190 53.190 56.722 -3.532 RESID 61 (L): CB 38.864 38.864 42.161 -3.297 RESID 61 (L): H 8.045 8.045 7.113 0.932 RESID 62 (I): N 117.281 117.281 114.950 2.331 RESID 62 (I): HA 3.897 3.897 4.251 -0.354 RESID 62 (I): CA 59.149 59.149 59.408 -0.259 RESID 62 (I): CB 34.432 34.432 38.503 -4.071 RESID 62 (I): H 7.555 7.555 7.527 0.028 RESID 63 (H): N 119.488 119.488 123.081 -3.593 RESID 63 (H): HA 4.637 4.637 4.754 -0.117 RESID 63 (H): CA 52.438 52.438 55.635 -3.197 RESID 63 (H): CB 25.130 25.130 28.929 -3.799 RESID 63 (H): H 8.179 8.179 8.748 -0.569 RESID 64 (T): N 112.132 112.132 112.196 -0.064 RESID 64 (T): HA 4.296 4.296 4.634 -0.338 RESID 64 (T): C 175.063 175.063 174.509 0.554 RESID 64 (T): CA 58.802 58.802 60.562 -1.760 RESID 64 (T): CB 67.588 67.588 70.305 -2.717 RESID 64 (T): H 7.576 7.576 7.745 -0.169 RESID 65 (R): N 123.493 123.493 122.560 0.933 RESID 65 (R): HA 4.296 4.296 4.544 -0.248 RESID 65 (R): C 175.633 175.633 176.722 -1.089 RESID 65 (R): CA 55.331 55.331 55.367 -0.036 RESID 65 (R): CB 26.143 26.143 29.242 -3.099 RESID 65 (R): H 8.713 8.713 8.761 -0.048 RESID 66 (V): N 117.974 117.974 122.310 -4.336 RESID 66 (V): HA 3.997 3.997 3.593 0.404 RESID 66 (V): C 174.215 174.215 177.125 -2.910 RESID 66 (V): CA 61.694 61.694 66.873 -5.179 RESID 66 (V): CB 28.041 28.041 31.718 -3.677 RESID 66 (V): H 7.987 7.987 7.761 0.226 RESID 67 (A): N 123.016 123.016 121.598 1.418 RESID 67 (A): HA 4.000 4.000 3.992 0.008 RESID 67 (A): C 175.367 175.367 179.174 -3.807 RESID 67 (A): CA 52.120 52.120 55.208 -3.088 RESID 67 (A): CB 14.753 14.753 18.118 -3.365 RESID 67 (A): H 7.645 7.645 8.608 -0.963 RESID 68 (A): N 120.682 120.682 120.799 -0.117 RESID 68 (A): HA 4.179 4.179 3.897 0.282 RESID 68 (A): C 178.354 178.354 179.873 -1.519 RESID 68 (A): CA 52.149 52.149 55.088 -2.939 RESID 68 (A): CB 14.753 14.753 17.998 -3.245 RESID 68 (A): H 7.931 7.931 7.989 -0.058 RESID 69 (Q): N 119.129 119.129 119.056 0.073 RESID 69 (Q): HA 4.276 4.276 3.845 0.431 RESID 69 (Q): C 175.430 175.430 178.561 -3.131 RESID 69 (Q): CA 55.273 55.273 58.708 -3.435 RESID 69 (Q): CB 25.130 25.130 28.639 -3.509 RESID 69 (Q): H 8.213 8.213 8.207 0.006 RESID 70 (A): N 122.065 122.065 121.368 0.697 RESID 70 (A): HA 4.000 4.000 3.703 0.297 RESID 70 (A): C 176.734 176.734 178.915 -2.181 RESID 70 (A): CA 52.149 52.149 55.123 -2.974 RESID 70 (A): CB 14.753 14.753 17.565 -2.812 RESID 70 (A): H 8.397 8.397 8.050 0.347 RESID 71 (C): N 115.893 115.893 116.970 -1.077 RESID 71 (C): HA 4.053 4.053 4.154 -0.101 RESID 71 (C): C 173.696 173.696 176.907 -3.211 RESID 71 (C): CA 60.451 60.451 62.414 -1.963 RESID 71 (C): CB 23.485 23.485 26.607 -3.122 RESID 71 (C): H 8.169 8.169 7.915 0.254 RESID 72 (A): N 122.868 122.868 123.424 -0.556 RESID 72 (A): HA 4.260 4.260 4.025 0.235 RESID 72 (A): C 177.886 177.886 179.642 -1.756 RESID 72 (A): CA 52.033 52.033 55.610 -3.577 RESID 72 (A): CB 14.753 14.753 17.954 -3.201 RESID 72 (A): H 7.742 7.742 8.389 -0.647 RESID 73 (V): N 118.066 118.066 118.787 -0.721 RESID 73 (V): HA 3.776 3.776 3.545 0.231 RESID 73 (V): C 175.696 175.696 178.519 -2.823 RESID 73 (V): CA 62.649 62.649 66.252 -3.603 RESID 73 (V): CB 28.104 28.104 30.593 -2.489 RESID 73 (V): H 8.050 8.050 8.131 -0.081 RESID 74 (G): N 109.146 109.146 107.585 1.561 RESID 74 (G): C 171.962 171.962 175.915 -3.953 RESID 74 (G): CA 44.570 44.570 47.488 -2.918 RESID 74 (G): H 8.648 8.648 7.948 0.700 RESID 75 (A): N 123.035 123.035 124.645 -1.610 RESID 75 (A): HA 4.089 4.089 4.046 0.043 RESID 75 (A): C 178.253 178.253 179.548 -1.295 RESID 75 (A): CA 52.438 52.438 54.841 -2.403 RESID 75 (A): CB 14.690 14.690 18.301 -3.611 RESID 75 (A): H 8.213 8.213 8.168 0.045 RESID 76 (I): N 120.121 120.121 120.381 -0.260 RESID 76 (I): HA 3.829 3.829 3.505 0.324 RESID 76 (I): C 176.506 176.506 178.033 -1.527 RESID 76 (I): CA 61.318 61.318 65.933 -4.615 RESID 76 (I): CB 34.368 34.368 38.040 -3.672 RESID 76 (I): H 7.523 7.523 8.240 -0.717 RESID 77 (M): N 120.468 120.468 118.012 2.456 RESID 77 (M): HA 4.116 4.116 4.069 0.047 RESID 77 (M): C 175.038 175.038 178.535 -3.497 RESID 77 (M): CA 56.314 56.314 58.853 -2.539 RESID 77 (M): CB 34.242 34.242 32.127 2.115 RESID 77 (M): H 8.239 8.239 8.407 -0.168 RESID 78 (L): N 119.389 119.389 121.733 -2.344 RESID 78 (L): HA 3.964 3.964 4.066 -0.102 RESID 78 (L): C 176.202 176.202 179.087 -2.885 RESID 78 (L): CA 54.868 54.868 57.952 -3.084 RESID 78 (L): CB 37.785 37.785 40.843 -3.058 RESID 78 (L): H 8.571 8.571 8.365 0.206 RESID 79 (G): N 105.857 105.857 106.837 -0.980 RESID 79 (G): C 173.861 173.861 175.753 -1.892 RESID 79 (G): CA 44.252 44.252 47.117 -2.865 RESID 79 (G): H 8.006 8.006 8.714 -0.708 RESID 80 (A): N 125.631 125.631 125.008 0.623 RESID 80 (A): HA 4.295 4.295 4.069 0.226 RESID 80 (A): C 177.544 177.544 179.831 -2.287 RESID 80 (A): CA 52.004 52.004 55.261 -3.257 RESID 80 (A): CB 14.690 14.690 18.216 -3.526 RESID 80 (A): H 7.971 7.971 8.373 -0.402 RESID 81 (V): N 118.858 118.858 119.304 -0.446 RESID 81 (V): HA 3.740 3.740 3.603 0.137 RESID 81 (V): C 174.974 174.974 177.998 -3.024 RESID 81 (V): CA 63.314 63.314 66.319 -3.005 RESID 81 (V): CB 27.788 27.788 30.797 -3.009 RESID 81 (V): H 8.206 8.206 8.027 0.179 RESID 82 (Y): N 121.151 121.151 120.419 0.732 RESID 82 (Y): HA 4.277 4.277 3.986 0.291 RESID 82 (Y): C 176.038 176.038 177.766 -1.728 RESID 82 (Y): CA 58.802 58.802 61.998 -3.196 RESID 82 (Y): CB 34.432 34.432 37.974 -3.542 RESID 82 (Y): H 8.614 8.614 8.754 -0.140 RESID 83 (T): N 118.253 118.253 114.554 3.699 RESID 83 (T): HA 4.340 4.340 3.878 0.462 RESID 83 (T): CA 63.980 63.980 66.794 -2.814 RESID 83 (T): CB 65.437 65.437 68.329 -2.892 RESID 83 (T): H 8.361 8.361 8.852 -0.491 RESID 84 (M): N 121.616 121.616 120.946 0.670 RESID 84 (M): C 175.949 175.949 178.057 -2.108 RESID 84 (M): CA 56.603 56.603 59.694 -3.091 RESID 84 (M): CB 29.180 29.180 32.166 -2.986 RESID 84 (M): H 8.053 8.053 8.065 -0.012 RESID 85 (Y): N 120.690 120.690 119.545 1.145 RESID 85 (Y): HA 4.170 4.170 3.848 0.322 RESID 85 (Y): C 173.709 173.709 178.593 -4.884 RESID 85 (Y): CA 58.484 58.484 61.747 -3.263 RESID 85 (Y): CB 34.938 34.938 37.864 -2.926 RESID 85 (Y): H 8.543 8.543 8.598 -0.055 RESID 86 (S): N 115.536 115.536 112.935 2.601 RESID 86 (S): HA 3.802 3.802 4.090 -0.288 RESID 86 (S): C 174.709 174.709 176.729 -2.020 RESID 86 (S): CA 58.542 58.542 61.423 -2.881 RESID 86 (S): CB 59.243 59.243 62.609 -3.366 RESID 86 (S): H 8.422 8.422 8.212 0.210 RESID 87 (D): N 121.132 121.132 122.863 -1.731 RESID 87 (D): HA 4.349 4.349 4.266 0.083 RESID 87 (D): C 175.177 175.177 177.793 -2.616 RESID 87 (D): CA 53.769 53.769 56.994 -3.225 RESID 87 (D): CB 36.330 36.330 40.654 -4.324 RESID 87 (D): H 8.295 8.295 8.041 0.254 RESID 88 (Y): N 122.430 122.430 119.228 3.202 RESID 88 (Y): HA 4.116 4.116 4.062 0.054 RESID 88 (Y): C 174.772 174.772 177.058 -2.286 RESID 88 (Y): CA 58.542 58.542 60.621 -2.079 RESID 88 (Y): CB 35.128 35.128 38.578 -3.450 RESID 88 (Y): H 7.919 7.919 8.161 -0.242 RESID 89 (V): N 118.321 118.321 118.865 -0.544 RESID 89 (V): HA 3.426 3.426 3.569 -0.143 RESID 89 (V): C 176.101 176.101 176.416 -0.315 RESID 89 (V): CA 62.794 62.794 64.260 -1.466 RESID 89 (V): CB 27.851 27.851 32.120 -4.269 RESID 89 (V): H 8.121 8.121 7.962 0.159 RESID 90 (K): N 120.272 120.272 124.738 -4.466 RESID 90 (K): HA 4.009 4.009 3.842 0.167 RESID 90 (K): C 176.126 176.126 176.339 -0.213 RESID 90 (K): CA 55.851 55.851 58.924 -3.073 RESID 90 (K): CB 28.610 28.610 31.997 -3.387 RESID 90 (K): H 7.708 7.708 8.736 -1.028 RESID 91 (R): N 119.904 119.904 117.189 2.715 RESID 91 (R): HA 4.028 4.028 4.172 -0.144 RESID 91 (R): C 175.544 175.544 174.157 1.387 RESID 91 (R): CA 55.186 55.186 55.958 -0.772 RESID 91 (R): CB 26.269 26.269 31.637 -5.369 RESID 91 (R): H 7.685 7.685 8.628 -0.943 RESID 92 (M): N 118.654 118.654 117.724 0.930 RESID 92 (M): HA 4.248 4.248 4.320 -0.072 RESID 92 (M): C 174.810 174.810 174.559 0.251 RESID 92 (M): CA 53.508 53.508 56.484 -2.976 RESID 92 (M): CB 26.016 26.016 32.089 -6.073 RESID 92 (M): H 7.790 7.790 8.110 -0.320 RESID 93 (A): N 122.890 122.890 127.947 -5.057 RESID 93 (A): HA 4.211 4.211 4.408 -0.197 RESID 93 (A): C 175.633 175.633 175.982 -0.349 RESID 93 (A): CA 49.922 49.922 53.230 -3.308 RESID 93 (A): CB 15.259 15.259 19.910 -4.651 RESID 93 (A): H 7.648 7.648 8.694 -1.046 RESID 94 (Q): N 119.315 119.315 118.067 1.248 RESID 94 (Q): HA 4.199 4.199 4.445 -0.246 RESID 94 (Q): C 173.676 173.676 174.327 -0.651 RESID 94 (Q): CA 53.364 53.364 55.515 -2.151 RESID 94 (Q): CB 25.890 25.890 29.491 -3.601 RESID 94 (Q): H 7.887 7.887 8.004 -0.117 RESID 95 (D): N 121.546 121.546 119.507 2.039 RESID 95 (D): HA 4.560 4.560 4.598 -0.038 RESID 95 (D): CA 51.484 51.484 54.076 -2.592 RESID 95 (D): CB 37.722 37.722 40.657 -2.934 RESID 95 (D): H 8.199 8.199 8.417 -0.218 RESID 96 (A): N 125.033 125.033 124.580 0.453 RESID 96 (A): HA 4.255 4.255 4.301 -0.046 RESID 96 (A): C 175.645 175.645 178.442 -2.797 RESID 96 (A): CA 49.777 49.777 52.758 -2.981 RESID 96 (A): CB 15.576 15.576 19.175 -3.599 RESID 96 (A): H 8.062 8.062 7.732 0.330 RESID 97 (G): N 108.048 108.048 109.408 -1.360 RESID 97 (G): C 171.418 171.418 174.182 -2.764 RESID 97 (G): CA 42.140 42.140 44.539 -2.399 RESID 97 (G): H 8.196 8.196 8.348 -0.152 RESID 98 (E): N 121.445 121.445 119.681 1.764 RESID 98 (E): HA 4.265 4.265 4.145 0.120 RESID 98 (E): C 172.987 172.987 175.423 -2.436 RESID 98 (E): CA 53.277 53.277 56.841 -3.564 RESID 98 (E): CB 26.396 26.396 29.159 -2.763 RESID 98 (E): H 8.086 8.086 8.417 -0.331 N HA C CA CB H RESID 3 (A): 1.757 ----- -1.429 -2.725 -3.431 0.202 RESID 4 (N): -0.327 -0.145 -1.458 -3.777 -3.201 -0.373 RESID 5 (R): -2.495 -0.309 -1.465 -4.145 -4.617 -0.340 RESID 6 (R): -3.126 -0.742 -0.827 -4.003 -5.305 -0.458 RESID 7 (W): -8.154 -0.566 -1.883 -3.002 -4.219 -1.244 RESID 8 (W): -2.809 -0.044 -2.218 -1.972 -4.272 -0.939 RESID 9 (V): 3.810 0.628 -3.340 -6.268 -2.814 -1.085 RESID 11 (P): ----- ----- ----- -3.850 -2.636 ----- RESID 12 (D): 0.445 -0.108 -1.253 -2.740 -3.941 0.426 RESID 13 (D): 0.608 -0.207 -1.187 -4.050 -4.905 -0.477 RESID 14 (E): 3.739 -0.176 -1.296 -2.582 -5.260 0.363 RESID 15 (D): 0.299 0.192 -1.825 -3.329 -2.139 -0.350 RESID 16 (C): 3.789 0.478 ----- -6.135 -2.660 -0.450 RESID 17 (V): 8.651 -0.472 -1.404 0.000 -4.969 0.430 RESID 18 (S): 1.142 -0.242 ----- -0.285 -4.601 0.458 RESID 19 (E): 1.355 0.016 -2.798 -3.992 -3.933 -1.179 RESID 20 (K): -0.909 -0.134 -5.035 -2.935 -3.153 0.080 RESID 21 (L): -1.061 -0.053 ----- -3.048 -2.858 0.036 RESID 22 (L): 0.474 0.141 ----- -4.202 -4.000 -0.467 RESID 23 (R): 2.611 -0.070 -2.502 -2.439 -4.167 -0.077 RESID 24 (K): 1.495 0.097 -1.801 -3.687 -4.015 -0.124 RESID 25 (T): -0.322 -0.459 -1.238 0.252 -3.643 -0.128 RESID 26 (R): -7.673 -0.282 -0.341 -2.655 -3.217 -0.875 RESID 27 (E): -1.552 -0.056 -2.191 -3.003 -3.445 -1.207 RESID 28 (S): -2.302 -0.205 -2.468 -3.065 -3.076 -0.392 RESID 29 (P): ----- -0.119 ----- -2.060 -3.137 ----- RESID 30 (L): 2.789 -0.349 ----- -4.037 -2.768 -0.081 RESID 31 (V): -4.216 0.471 -4.045 -10.689 -0.330 -1.090 RESID 32 (P): ----- 0.162 ----- -5.599 -3.463 ----- RESID 33 (I): 2.561 0.260 -5.549 -3.894 -2.341 0.255 RESID 34 (G): 3.999 ----- -2.955 -3.731 ----- -0.263 RESID 35 (L): -1.354 0.303 -3.329 -4.124 -3.210 0.064 RESID 36 (G): 1.069 ----- -3.369 -2.751 ----- -0.086 RESID 37 (G): -0.818 ----- -2.714 -2.910 ----- 0.019 RESID 38 (C): -0.975 0.009 -2.277 -3.121 -4.481 -0.260 RESID 39 (L): -0.821 0.188 -3.999 -3.394 -3.347 -0.169 RESID 40 (V): 0.134 -0.118 -3.583 -2.100 -2.980 -0.325 RESID 41 (V): -1.771 0.171 -1.975 -4.487 -3.410 -0.277 RESID 42 (A): 1.253 0.225 -2.708 -3.081 -2.882 -0.212 RESID 43 (A): -1.842 -0.039 -2.902 -2.745 -3.210 0.573 RESID 44 (Y): -1.956 0.034 -2.603 -2.280 -3.881 -0.150 RESID 45 (R): -1.546 0.018 -1.911 -3.131 -3.519 -0.008 RESID 46 (I): -0.090 0.122 -2.685 -4.627 -3.970 -0.258 RESID 47 (Y): 1.299 0.064 -1.279 -3.074 -3.448 0.316 RESID 48 (R): 0.423 -0.000 -2.424 -3.277 -4.064 0.310 RESID 49 (L): 1.599 0.182 -2.169 -3.587 -3.807 -0.274 RESID 50 (R): -0.646 -0.090 -0.690 -1.812 -3.907 -0.275 RESID 51 (S): -2.000 -0.145 -1.546 -1.616 -4.703 -0.512 RESID 52 (R): -1.358 -0.271 -1.608 -2.705 -5.028 -0.683 RESID 53 (G): 1.215 ----- -1.756 -2.253 ----- 0.185 RESID 54 (S): 0.832 -0.263 -2.126 -2.680 -4.949 -0.194 RESID 55 (T): 2.163 -0.128 -2.810 -3.222 -3.412 -0.674 RESID 56 (K): 3.164 -0.112 -1.397 -3.127 -4.390 0.187 RESID 57 (M): -2.440 0.224 -1.768 -4.340 -1.283 -0.928 RESID 58 (S): 4.207 0.335 -2.561 -4.787 -2.203 -0.284 RESID 59 (I): 1.993 -0.009 -2.073 -4.441 -3.136 -0.602 RESID 60 (H): 3.308 -0.469 -2.655 -2.646 -4.074 -0.283 RESID 61 (L): -2.415 0.398 ----- -3.532 -3.297 0.932 RESID 62 (I): 2.331 -0.354 ----- -0.259 -4.071 0.028 RESID 63 (H): -3.593 -0.117 ----- -3.197 -3.799 -0.569 RESID 64 (T): -0.064 -0.338 0.554 -1.760 -2.717 -0.169 RESID 65 (R): 0.933 -0.248 -1.089 -0.036 -3.099 -0.048 RESID 66 (V): -4.336 0.404 -2.910 -5.179 -3.677 0.226 RESID 67 (A): 1.418 0.008 -3.807 -3.088 -3.365 -0.963 RESID 68 (A): -0.117 0.282 -1.519 -2.939 -3.245 -0.058 RESID 69 (Q): 0.073 0.431 -3.131 -3.435 -3.509 0.006 RESID 70 (A): 0.697 0.297 -2.181 -2.974 -2.812 0.347 RESID 71 (C): -1.077 -0.101 -3.211 -1.963 -3.122 0.254 RESID 72 (A): -0.556 0.235 -1.756 -3.577 -3.201 -0.647 RESID 73 (V): -0.721 0.231 -2.823 -3.603 -2.489 -0.081 RESID 74 (G): 1.561 ----- -3.953 -2.918 ----- 0.700 RESID 75 (A): -1.610 0.043 -1.295 -2.403 -3.611 0.045 RESID 76 (I): -0.260 0.324 -1.527 -4.615 -3.672 -0.717 RESID 77 (M): 2.456 0.047 -3.497 -2.539 2.115 -0.168 RESID 78 (L): -2.344 -0.102 -2.885 -3.084 -3.058 0.206 RESID 79 (G): -0.980 ----- -1.892 -2.865 ----- -0.708 RESID 80 (A): 0.623 0.226 -2.287 -3.257 -3.526 -0.402 RESID 81 (V): -0.446 0.137 -3.024 -3.005 -3.009 0.179 RESID 82 (Y): 0.732 0.291 -1.728 -3.196 -3.542 -0.140 RESID 83 (T): 3.699 0.462 ----- -2.814 -2.892 -0.491 RESID 84 (M): 0.670 ----- -2.108 -3.091 -2.986 -0.012 RESID 85 (Y): 1.145 0.322 -4.884 -3.263 -2.926 -0.055 RESID 86 (S): 2.601 -0.288 -2.020 -2.881 -3.366 0.210 RESID 87 (D): -1.731 0.083 -2.616 -3.225 -4.324 0.254 RESID 88 (Y): 3.202 0.054 -2.286 -2.079 -3.450 -0.242 RESID 89 (V): -0.544 -0.143 -0.315 -1.466 -4.269 0.159 RESID 90 (K): -4.466 0.167 -0.213 -3.073 -3.387 -1.028 RESID 91 (R): 2.715 -0.144 1.387 -0.772 -5.369 -0.943 RESID 92 (M): 0.930 -0.072 0.251 -2.976 -6.073 -0.320 RESID 93 (A): -5.057 -0.197 -0.349 -3.308 -4.651 -1.046 RESID 94 (Q): 1.248 -0.246 -0.651 -2.151 -3.601 -0.117 RESID 95 (D): 2.039 -0.038 ----- -2.592 -2.934 -0.218 RESID 96 (A): 0.453 -0.046 -2.797 -2.981 -3.599 0.330 RESID 97 (G): -1.360 ----- -2.764 -2.399 ----- -0.152 RESID 98 (E): 1.764 0.120 -2.436 -3.564 -2.763 -0.331 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 93 Average Difference: -0.095 +/- 2.540 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 100 Average Difference: -0.024 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 2.462 ppm Count: 83 Average Difference: 2.164 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 3.413 ppm Count: 96 Average Difference: 3.121 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 3.644 ppm Count: 89 Average Difference: 3.489 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 93 Average Difference: 0.216 +/- 0.451 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 116.574 -0.340 RESID 2 (S): HA 4.828 4.828 4.865 -0.037 RESID 2 (S): C 171.696 171.696 173.691 -1.995 RESID 2 (S): CA 55.273 55.273 58.207 -2.934 RESID 2 (S): CB 60.624 60.624 64.557 -3.933 RESID 2 (S): H 7.958 7.958 8.117 -0.159 RESID 3 (A): N 125.895 125.895 123.239 2.656 RESID 3 (A): C 174.633 174.633 175.942 -1.309 RESID 3 (A): CA 49.719 49.719 52.284 -2.565 RESID 3 (A): CB 15.512 15.512 18.974 -3.462 RESID 3 (A): H 8.273 8.273 8.287 -0.014 RESID 4 (N): N 118.166 118.166 119.780 -1.614 RESID 4 (N): HA 4.600 4.600 4.924 -0.324 RESID 4 (N): C 172.089 172.089 174.675 -2.586 RESID 4 (N): CA 50.269 50.269 52.834 -2.565 RESID 4 (N): CB 35.571 35.571 38.751 -3.180 RESID 4 (N): H 8.307 8.307 8.438 -0.131 RESID 5 (R): N 121.553 121.553 125.240 -3.687 RESID 5 (R): HA 4.169 4.169 4.714 -0.545 RESID 5 (R): C 173.013 173.013 175.724 -2.711 RESID 5 (R): CA 52.814 52.814 55.474 -2.660 RESID 5 (R): CB 27.218 27.218 31.335 -4.117 RESID 5 (R): H 8.058 8.058 8.564 -0.506 RESID 6 (R): N 122.689 122.689 119.115 3.574 RESID 6 (R): HA 3.941 3.941 4.157 -0.216 RESID 6 (R): C 173.392 173.392 174.993 -1.601 RESID 6 (R): CA 52.265 52.265 56.844 -4.579 RESID 6 (R): CB 26.206 26.206 30.371 -4.165 RESID 6 (R): H 8.122 8.122 8.650 -0.528 RESID 7 (W): N 120.901 120.901 122.596 -1.695 RESID 7 (W): HA 4.418 4.418 4.911 -0.493 RESID 7 (W): C 172.557 172.557 174.748 -2.191 RESID 7 (W): CA 54.521 54.521 56.470 -1.949 RESID 7 (W): CB 26.079 26.079 30.860 -4.781 RESID 7 (W): H 7.585 7.585 8.243 -0.658 RESID 8 (W): N 118.192 118.192 127.549 -9.357 RESID 8 (W): HA 4.451 4.451 4.176 0.275 RESID 8 (W): C 171.456 171.456 175.873 -4.417 RESID 8 (W): CA 53.942 53.942 56.883 -2.941 RESID 8 (W): CB 25.510 25.510 29.324 -3.814 RESID 8 (W): H 6.811 6.811 7.860 -1.049 RESID 9 (V): N 122.005 122.005 120.026 1.979 RESID 9 (V): HA 4.152 4.152 4.106 0.046 RESID 9 (V): C 170.671 170.671 175.220 -4.549 RESID 9 (V): CA 56.083 56.083 60.721 -4.638 RESID 9 (V): CB 29.180 29.180 31.964 -2.784 RESID 9 (V): H 6.949 6.949 8.028 -1.079 RESID 11 (P): CA 60.332 60.332 62.863 -2.531 RESID 11 (P): CB 29.383 29.383 32.610 -3.227 RESID 12 (D): N 119.443 119.443 121.287 -1.844 RESID 12 (D): HA 4.524 4.524 4.626 -0.102 RESID 12 (D): C 174.215 174.215 175.848 -1.633 RESID 12 (D): CA 51.426 51.426 55.285 -3.859 RESID 12 (D): CB 37.279 37.279 41.519 -4.240 RESID 12 (D): H 8.241 8.241 8.413 -0.172 RESID 13 (D): N 119.369 119.369 117.830 1.539 RESID 13 (D): HA 4.580 4.580 4.644 -0.064 RESID 13 (D): C 175.379 175.379 175.012 0.367 RESID 13 (D): CA 51.107 51.107 54.618 -3.511 RESID 13 (D): CB 37.342 37.342 41.818 -4.476 RESID 13 (D): H 7.980 7.980 8.242 -0.262 RESID 14 (E): N 121.036 121.036 121.421 -0.385 RESID 14 (E): HA 4.160 4.160 4.457 -0.297 RESID 14 (E): C 173.633 173.633 174.421 -0.788 RESID 14 (E): CA 54.116 54.116 56.312 -2.196 RESID 14 (E): CB 26.206 26.206 30.554 -4.348 RESID 14 (E): H 8.197 8.197 8.095 0.102 RESID 15 (D): N 120.130 120.130 122.954 -2.824 RESID 15 (D): HA 4.642 4.642 4.719 -0.077 RESID 15 (D): C 173.595 173.595 176.444 -2.849 RESID 15 (D): CA 51.455 51.455 54.313 -2.858 RESID 15 (D): CB 37.469 37.469 42.285 -4.816 RESID 15 (D): H 8.308 8.308 8.558 -0.250 RESID 16 (C): N 118.700 118.700 121.079 -2.379 RESID 16 (C): HA 4.451 4.451 4.323 0.128 RESID 16 (C): CA 55.736 55.736 60.093 -4.357 RESID 16 (C): CB 24.687 24.687 28.662 -3.975 RESID 16 (C): H 7.968 7.968 8.669 -0.701 RESID 17 (V): N 123.275 123.275 117.026 6.249 RESID 17 (V): HA 3.728 3.728 4.164 -0.436 RESID 17 (V): C 174.430 174.430 175.193 -0.763 RESID 17 (V): CA 62.504 62.504 63.025 -0.521 RESID 17 (V): CB 28.231 28.231 32.451 -4.220 RESID 17 (V): H 8.550 8.550 8.121 0.429 RESID 18 (S): N 116.499 116.499 113.732 2.767 RESID 18 (S): HA 3.822 3.822 4.136 -0.314 RESID 18 (S): CA 58.484 58.484 59.504 -1.020 RESID 18 (S): CB 59.109 59.109 63.390 -4.281 RESID 18 (S): H 8.447 8.447 7.862 0.585 RESID 19 (E): N 121.940 121.940 121.596 0.344 RESID 19 (E): HA 4.010 4.010 4.033 -0.023 RESID 19 (E): C 175.544 175.544 178.653 -3.109 RESID 19 (E): CA 55.620 55.620 59.705 -4.085 RESID 19 (E): CB 25.447 25.447 29.572 -4.125 RESID 19 (E): H 7.686 7.686 8.767 -1.081 RESID 20 (K): N 119.855 119.855 120.818 -0.963 RESID 20 (K): HA 3.920 3.920 4.096 -0.176 RESID 20 (K): C 173.696 173.696 179.026 -5.330 RESID 20 (K): CA 56.054 56.054 59.248 -3.194 RESID 20 (K): CB 28.927 28.927 32.076 -3.149 RESID 20 (K): H 7.898 7.898 7.814 0.084 RESID 21 (L): N 119.542 119.542 121.395 -1.853 RESID 21 (L): HA 4.041 4.041 3.956 0.085 RESID 21 (L): CA 54.347 54.347 57.954 -3.607 RESID 21 (L): CB 38.418 38.418 41.963 -3.545 RESID 21 (L): H 8.056 8.056 8.117 -0.061 RESID 22 (L): N 120.384 120.384 119.458 0.926 RESID 22 (L): HA 4.050 4.050 3.871 0.179 RESID 22 (L): CA 54.347 54.347 58.145 -3.798 RESID 22 (L): CB 37.912 37.912 40.680 -2.768 RESID 22 (L): H 8.097 8.097 8.251 -0.154 RESID 23 (R): N 119.486 119.486 118.686 0.800 RESID 23 (R): HA 3.995 3.995 3.973 0.022 RESID 23 (R): C 175.443 175.443 178.433 -2.990 RESID 23 (R): CA 55.822 55.822 58.791 -2.969 RESID 23 (R): CB 26.332 26.332 29.962 -3.630 RESID 23 (R): H 8.032 8.032 8.105 -0.073 RESID 24 (K): N 119.009 119.009 118.344 0.665 RESID 24 (K): HA 4.140 4.140 4.141 -0.001 RESID 24 (K): C 175.633 175.633 177.315 -1.682 RESID 24 (K): CA 54.723 54.723 58.160 -3.437 RESID 24 (K): CB 28.610 28.610 32.646 -4.036 RESID 24 (K): H 7.860 7.860 7.765 0.095 RESID 25 (T): N 112.776 112.776 115.238 -2.462 RESID 25 (T): HA 4.005 4.005 4.193 -0.188 RESID 25 (T): C 172.646 172.646 172.967 -0.321 RESID 25 (T): CA 61.810 61.810 64.446 -2.636 RESID 25 (T): CB 65.753 65.753 69.319 -3.566 RESID 25 (T): H 7.867 7.867 7.917 -0.050 RESID 26 (R): N 119.996 119.996 123.256 -3.260 RESID 26 (R): HA 4.147 4.147 4.415 -0.268 RESID 26 (R): C 174.278 174.278 175.314 -1.036 RESID 26 (R): CA 54.347 54.347 56.200 -1.853 RESID 26 (R): CB 27.028 27.028 30.641 -3.613 RESID 26 (R): H 7.765 7.765 8.538 -0.773 RESID 27 (E): N 118.067 118.067 122.151 -4.084 RESID 27 (E): HA 4.287 4.287 3.981 0.306 RESID 27 (E): C 173.582 173.582 174.748 -1.166 RESID 27 (E): CA 53.364 53.364 57.923 -4.559 RESID 27 (E): CB 26.206 26.206 29.782 -3.576 RESID 27 (E): H 7.764 7.764 8.671 -0.907 RESID 28 (S): N 115.900 115.900 115.254 0.646 RESID 28 (S): HA 4.740 4.740 4.348 0.392 RESID 28 (S): C 170.481 170.481 172.504 -2.023 RESID 28 (S): CA 53.132 53.132 58.416 -5.284 RESID 28 (S): CB 60.624 60.624 63.509 -2.885 RESID 28 (S): H 7.630 7.630 8.441 -0.811 RESID 29 (P): HA 4.536 4.536 4.609 -0.073 RESID 29 (P): CA 60.291 60.291 62.354 -2.063 RESID 29 (P): CB 29.447 29.447 32.438 -2.991 RESID 30 (L): N 120.365 120.365 119.322 1.043 RESID 30 (L): HA 4.209 4.209 4.345 -0.136 RESID 30 (L): CA 52.756 52.756 55.208 -2.452 RESID 30 (L): CB 38.924 38.924 41.887 -2.963 RESID 30 (L): H 8.034 8.034 8.305 -0.271 RESID 31 (V): N 117.988 117.988 120.916 -2.928 RESID 31 (V): HA 4.233 4.233 3.830 0.403 RESID 31 (V): C 171.899 171.899 176.036 -4.137 RESID 31 (V): CA 57.587 57.587 68.362 -10.775 RESID 31 (V): CB 28.710 28.710 29.655 -0.945 RESID 31 (V): H 7.499 7.499 8.358 -0.859 RESID 32 (P): HA 4.537 4.537 4.384 0.153 RESID 32 (P): CA 60.096 60.096 65.622 -5.526 RESID 32 (P): CB 27.750 27.750 31.314 -3.564 RESID 33 (I): N 121.507 121.507 118.954 2.553 RESID 33 (I): HA 3.919 3.919 3.616 0.303 RESID 33 (I): C 173.025 173.025 178.235 -5.210 RESID 33 (I): CA 59.872 59.872 65.001 -5.129 RESID 33 (I): CB 34.495 34.495 37.481 -2.986 RESID 33 (I): H 7.982 7.982 8.286 -0.304 RESID 34 (G): N 111.381 111.381 107.425 3.956 RESID 34 (G): C 172.987 172.987 175.720 -2.733 RESID 34 (G): CA 43.008 43.008 46.918 -3.910 RESID 34 (G): H 8.540 8.540 8.583 -0.043 RESID 35 (L): N 122.626 122.626 123.369 -0.743 RESID 35 (L): HA 4.249 4.249 3.919 0.330 RESID 35 (L): C 175.637 175.637 178.884 -3.247 RESID 35 (L): CA 54.232 54.232 57.900 -3.668 RESID 35 (L): CB 38.608 38.608 41.826 -3.218 RESID 35 (L): H 7.964 7.964 7.763 0.201 RESID 36 (G): N 106.708 106.708 106.403 0.305 RESID 36 (G): C 172.647 172.647 175.936 -3.289 RESID 36 (G): CA 44.426 44.426 47.160 -2.734 RESID 36 (G): H 8.521 8.521 8.509 0.012 RESID 37 (G): N 108.586 108.586 109.043 -0.457 RESID 37 (G): C 173.291 173.291 176.249 -2.958 RESID 37 (G): CA 44.136 44.136 46.767 -2.631 RESID 37 (G): H 8.270 8.270 8.245 0.025 RESID 38 (C): N 119.678 119.678 121.621 -1.943 RESID 38 (C): HA 4.244 4.244 4.179 0.065 RESID 38 (C): C 174.215 174.215 176.329 -2.114 RESID 38 (C): CA 59.236 59.236 64.059 -4.823 RESID 38 (C): CB 23.359 23.359 27.891 -4.532 RESID 38 (C): H 7.836 7.836 8.093 -0.257 RESID 39 (L): N 120.798 120.798 121.227 -0.429 RESID 39 (L): HA 4.113 4.113 3.833 0.280 RESID 39 (L): C 175.506 175.506 178.857 -3.351 RESID 39 (L): CA 54.868 54.868 58.172 -3.304 RESID 39 (L): CB 37.849 37.849 41.986 -4.137 RESID 39 (L): H 7.999 7.999 8.134 -0.135 RESID 40 (V): N 118.510 118.510 118.765 -0.255 RESID 40 (V): HA 3.596 3.596 3.715 -0.119 RESID 40 (V): C 174.544 174.544 177.808 -3.264 RESID 40 (V): CA 63.719 63.719 66.762 -3.043 RESID 40 (V): CB 27.914 27.914 31.274 -3.360 RESID 40 (V): H 7.803 7.803 8.059 -0.256 RESID 41 (V): N 119.131 119.131 119.894 -0.763 RESID 41 (V): HA 3.692 3.692 3.478 0.214 RESID 41 (V): C 175.924 175.924 177.991 -2.067 RESID 41 (V): CA 63.459 63.459 66.690 -3.231 RESID 41 (V): CB 28.041 28.041 30.602 -2.561 RESID 41 (V): H 7.624 7.624 8.051 -0.427 RESID 42 (A): N 122.172 122.172 121.564 0.608 RESID 42 (A): HA 4.105 4.105 3.853 0.252 RESID 42 (A): C 176.582 176.582 179.276 -2.694 RESID 42 (A): CA 52.265 52.265 55.470 -3.205 RESID 42 (A): CB 14.880 14.880 17.868 -2.988 RESID 42 (A): H 8.008 8.008 8.418 -0.409 RESID 43 (A): N 119.990 119.990 121.722 -1.732 RESID 43 (A): HA 3.991 3.991 3.983 0.008 RESID 43 (A): C 176.455 176.455 179.746 -3.291 RESID 43 (A): CA 52.293 52.293 55.028 -2.735 RESID 43 (A): CB 14.880 14.880 18.078 -3.197 RESID 43 (A): H 8.400 8.400 7.756 0.644 RESID 44 (Y): N 118.221 118.221 118.573 -0.352 RESID 44 (Y): HA 4.219 4.219 4.027 0.192 RESID 44 (Y): C 175.177 175.177 178.460 -3.283 RESID 44 (Y): CA 58.281 58.281 62.627 -4.346 RESID 44 (Y): CB 34.622 34.622 38.151 -3.529 RESID 44 (Y): H 8.345 8.345 8.364 -0.019 RESID 45 (R): N 119.104 119.104 118.866 0.238 RESID 45 (R): HA 3.833 3.833 3.946 -0.113 RESID 45 (R): C 176.531 176.531 178.769 -2.238 RESID 45 (R): CA 56.430 56.430 59.728 -3.299 RESID 45 (R): CB 26.206 26.206 29.827 -3.621 RESID 45 (R): H 8.275 8.275 8.524 -0.249 RESID 46 (I): N 119.719 119.719 120.257 -0.538 RESID 46 (I): HA 3.701 3.701 3.778 -0.077 RESID 46 (I): C 174.873 174.873 177.549 -2.676 RESID 46 (I): CA 61.434 61.434 64.618 -3.184 RESID 46 (I): CB 33.862 33.862 37.912 -4.050 RESID 46 (I): H 8.119 8.119 8.608 -0.489 RESID 47 (Y): N 121.419 121.419 120.625 0.794 RESID 47 (Y): HA 3.982 3.982 3.976 0.006 RESID 47 (Y): C 175.544 175.544 177.169 -1.625 RESID 47 (Y): CA 58.599 58.599 62.354 -3.755 RESID 47 (Y): CB 34.875 34.875 38.228 -3.353 RESID 47 (Y): H 8.383 8.383 8.190 0.193 RESID 48 (R): N 118.278 118.278 117.530 0.748 RESID 48 (R): HA 3.692 3.692 4.112 -0.420 RESID 48 (R): C 175.671 175.671 178.372 -2.701 RESID 48 (R): CA 54.955 54.955 57.992 -3.037 RESID 48 (R): CB 25.953 25.953 30.049 -4.096 RESID 48 (R): H 8.074 8.074 8.033 0.041 RESID 49 (L): N 120.350 120.350 119.618 0.732 RESID 49 (L): HA 4.148 4.148 4.119 0.029 RESID 49 (L): C 175.772 175.772 178.209 -2.437 RESID 49 (L): CA 53.508 53.508 57.152 -3.644 RESID 49 (L): CB 38.481 38.481 41.752 -3.271 RESID 49 (L): H 7.744 7.744 8.318 -0.574 RESID 50 (R): N 117.990 117.990 117.939 0.051 RESID 50 (R): HA 4.154 4.154 4.282 -0.128 RESID 50 (R): C 174.139 174.139 175.154 -1.015 RESID 50 (R): CA 54.058 54.058 57.396 -3.338 RESID 50 (R): CB 26.206 26.206 31.178 -4.972 RESID 50 (R): H 7.686 7.686 8.056 -0.370 RESID 51 (S): N 115.124 115.124 113.981 1.143 RESID 51 (S): HA 4.274 4.274 4.620 -0.346 RESID 51 (S): C 172.392 172.392 174.321 -1.929 RESID 51 (S): CA 56.112 56.112 57.272 -1.160 RESID 51 (S): CB 60.075 60.075 64.806 -4.731 RESID 51 (S): H 7.873 7.873 8.195 -0.322 RESID 52 (R): N 122.132 122.132 121.430 0.702 RESID 52 (R): HA 4.276 4.276 4.524 -0.248 RESID 52 (R): C 174.316 174.316 175.427 -1.111 RESID 52 (R): CA 53.422 53.422 56.781 -3.359 RESID 52 (R): CB 26.332 26.332 30.914 -4.582 RESID 52 (R): H 7.923 7.923 8.933 -1.010 RESID 53 (G): N 108.907 108.907 108.532 0.375 RESID 53 (G): C 171.405 171.405 173.623 -2.218 RESID 53 (G): CA 42.459 42.459 44.911 -2.452 RESID 53 (G): H 8.142 8.142 8.262 -0.120 RESID 54 (S): N 115.609 115.609 116.704 -1.095 RESID 54 (S): HA 4.470 4.470 4.466 0.004 RESID 54 (S): C 172.367 172.367 175.422 -3.055 RESID 54 (S): CA 55.504 55.504 58.504 -2.999 RESID 54 (S): CB 60.537 60.537 63.111 -2.574 RESID 54 (S): H 8.042 8.042 8.090 -0.048 RESID 55 (T): N 117.148 117.148 117.929 -0.781 RESID 55 (T): HA 4.244 4.244 4.207 0.037 RESID 55 (T): C 171.785 171.785 174.193 -2.408 RESID 55 (T): CA 59.612 59.612 63.834 -4.222 RESID 55 (T): CB 66.322 66.322 69.183 -2.861 RESID 55 (T): H 8.123 8.123 8.083 0.040 RESID 56 (K): N 123.462 123.462 117.407 6.055 RESID 56 (K): HA 4.244 4.244 4.027 0.217 RESID 56 (K): C 173.848 173.848 176.053 -2.205 RESID 56 (K): CA 53.566 53.566 56.611 -3.045 RESID 56 (K): CB 29.117 29.117 30.815 -1.698 RESID 56 (K): H 8.184 8.184 8.059 0.125 RESID 57 (M): N 121.145 121.145 115.578 5.567 RESID 57 (M): HA 4.425 4.425 4.045 0.380 RESID 57 (M): C 172.835 172.835 174.993 -2.158 RESID 57 (M): CA 52.930 52.930 55.576 -2.646 RESID 57 (M): CB 29.876 29.876 31.007 -1.131 RESID 57 (M): H 8.153 8.153 8.592 -0.439 RESID 58 (S): N 116.811 116.811 112.479 4.332 RESID 58 (S): HA 4.470 4.470 4.105 0.365 RESID 58 (S): C 171.620 171.620 174.617 -2.997 RESID 58 (S): CA 55.041 55.041 59.069 -4.028 RESID 58 (S): CB 60.653 60.653 63.138 -2.485 RESID 58 (S): H 7.895 7.895 7.907 -0.012 RESID 59 (I): N 122.346 122.346 120.950 1.396 RESID 59 (I): HA 3.990 3.990 4.089 -0.099 RESID 59 (I): C 173.127 173.127 176.436 -3.309 RESID 59 (I): CA 58.542 58.542 62.986 -4.444 RESID 59 (I): CB 34.938 34.938 38.417 -3.479 RESID 59 (I): H 8.110 8.110 8.515 -0.405 RESID 60 (H): N 121.006 121.006 116.535 4.471 RESID 60 (H): HA 4.014 4.014 4.727 -0.713 RESID 60 (H): C 172.443 172.443 174.828 -2.385 RESID 60 (H): CA 53.364 53.364 57.385 -4.021 RESID 60 (H): CB 25.510 25.510 31.938 -6.428 RESID 60 (H): H 8.235 8.235 8.164 0.071 RESID 61 (L): N 120.472 120.472 116.402 4.070 RESID 61 (L): HA 4.189 4.189 4.509 -0.320 RESID 61 (L): CA 53.190 53.190 55.413 -2.223 RESID 61 (L): CB 38.864 38.864 44.292 -5.428 RESID 61 (L): H 8.045 8.045 8.057 -0.012 RESID 62 (I): N 117.281 117.281 116.190 1.091 RESID 62 (I): HA 3.897 3.897 4.229 -0.332 RESID 62 (I): CA 59.149 59.149 60.991 -1.842 RESID 62 (I): CB 34.432 34.432 38.781 -4.349 RESID 62 (I): H 7.555 7.555 8.016 -0.461 RESID 63 (H): N 119.488 119.488 124.075 -4.587 RESID 63 (H): HA 4.637 4.637 4.586 0.051 RESID 63 (H): CA 52.438 52.438 55.767 -3.329 RESID 63 (H): CB 25.130 25.130 30.108 -4.979 RESID 63 (H): H 8.179 8.179 8.506 -0.327 RESID 64 (T): N 112.132 112.132 113.539 -1.407 RESID 64 (T): HA 4.296 4.296 3.948 0.348 RESID 64 (T): C 175.063 175.063 174.443 0.620 RESID 64 (T): CA 58.802 58.802 63.664 -4.862 RESID 64 (T): CB 67.588 67.588 69.119 -1.531 RESID 64 (T): H 7.576 7.576 7.409 0.167 RESID 65 (R): N 123.493 123.493 119.091 4.402 RESID 65 (R): HA 4.296 4.296 4.439 -0.143 RESID 65 (R): C 175.633 175.633 177.952 -2.319 RESID 65 (R): CA 55.331 55.331 57.184 -1.853 RESID 65 (R): CB 26.143 26.143 30.681 -4.538 RESID 65 (R): H 8.713 8.713 8.257 0.456 RESID 66 (V): N 117.974 117.974 121.918 -3.944 RESID 66 (V): HA 3.997 3.997 3.786 0.211 RESID 66 (V): C 174.215 174.215 177.942 -3.727 RESID 66 (V): CA 61.694 61.694 66.031 -4.337 RESID 66 (V): CB 28.041 28.041 31.196 -3.155 RESID 66 (V): H 7.987 7.987 8.031 -0.044 RESID 67 (A): N 123.016 123.016 121.797 1.219 RESID 67 (A): HA 4.000 4.000 4.068 -0.068 RESID 67 (A): C 175.367 175.367 179.533 -4.166 RESID 67 (A): CA 52.120 52.120 55.071 -2.951 RESID 67 (A): CB 14.753 14.753 17.974 -3.221 RESID 67 (A): H 7.645 7.645 7.722 -0.077 RESID 68 (A): N 120.682 120.682 121.808 -1.126 RESID 68 (A): HA 4.179 4.179 4.001 0.178 RESID 68 (A): C 178.354 178.354 179.906 -1.552 RESID 68 (A): CA 52.149 52.149 54.953 -2.804 RESID 68 (A): CB 14.753 14.753 17.798 -3.045 RESID 68 (A): H 7.931 7.931 7.826 0.105 RESID 69 (Q): N 119.129 119.129 118.465 0.664 RESID 69 (Q): HA 4.276 4.276 3.946 0.330 RESID 69 (Q): C 175.430 175.430 178.368 -2.938 RESID 69 (Q): CA 55.273 55.273 58.876 -3.603 RESID 69 (Q): CB 25.130 25.130 28.648 -3.518 RESID 69 (Q): H 8.213 8.213 8.217 -0.004 RESID 70 (A): N 122.065 122.065 121.381 0.684 RESID 70 (A): HA 4.000 4.000 3.961 0.039 RESID 70 (A): C 176.734 176.734 179.445 -2.711 RESID 70 (A): CA 52.149 52.149 54.784 -2.635 RESID 70 (A): CB 14.753 14.753 18.100 -3.347 RESID 70 (A): H 8.397 8.397 8.333 0.064 RESID 71 (C): N 115.893 115.893 117.492 -1.599 RESID 71 (C): HA 4.053 4.053 4.070 -0.017 RESID 71 (C): C 173.696 173.696 176.628 -2.932 RESID 71 (C): CA 60.451 60.451 63.461 -3.010 RESID 71 (C): CB 23.485 23.485 27.340 -3.856 RESID 71 (C): H 8.169 8.169 7.837 0.332 RESID 72 (A): N 122.868 122.868 123.548 -0.680 RESID 72 (A): HA 4.260 4.260 4.075 0.185 RESID 72 (A): C 177.886 177.886 179.139 -1.253 RESID 72 (A): CA 52.033 52.033 55.206 -3.173 RESID 72 (A): CB 14.753 14.753 17.865 -3.112 RESID 72 (A): H 7.742 7.742 8.176 -0.434 RESID 73 (V): N 118.066 118.066 118.194 -0.128 RESID 73 (V): HA 3.776 3.776 3.597 0.179 RESID 73 (V): C 175.696 175.696 177.414 -1.718 RESID 73 (V): CA 62.649 62.649 65.571 -2.922 RESID 73 (V): CB 28.104 28.104 31.477 -3.373 RESID 73 (V): H 8.050 8.050 8.206 -0.156 RESID 74 (G): N 109.146 109.146 107.009 2.137 RESID 74 (G): C 171.962 171.962 175.380 -3.418 RESID 74 (G): CA 44.570 44.570 46.918 -2.348 RESID 74 (G): H 8.648 8.648 7.962 0.686 RESID 75 (A): N 123.035 123.035 124.941 -1.906 RESID 75 (A): HA 4.089 4.089 3.992 0.097 RESID 75 (A): C 178.253 178.253 179.895 -1.642 RESID 75 (A): CA 52.438 52.438 54.745 -2.307 RESID 75 (A): CB 14.690 14.690 18.351 -3.661 RESID 75 (A): H 8.213 8.213 7.955 0.258 RESID 76 (I): N 120.121 120.121 119.488 0.633 RESID 76 (I): HA 3.829 3.829 3.591 0.238 RESID 76 (I): C 176.506 176.506 177.576 -1.070 RESID 76 (I): CA 61.318 61.318 65.248 -3.929 RESID 76 (I): CB 34.368 34.368 37.961 -3.593 RESID 76 (I): H 7.523 7.523 8.168 -0.645 RESID 77 (M): N 120.468 120.468 119.518 0.950 RESID 77 (M): HA 4.116 4.116 3.897 0.219 RESID 77 (M): C 175.038 175.038 178.055 -3.017 RESID 77 (M): CA 56.314 56.314 59.289 -2.975 RESID 77 (M): CB 34.242 34.242 32.303 1.939 RESID 77 (M): H 8.239 8.239 8.339 -0.100 RESID 78 (L): N 119.389 119.389 119.143 0.246 RESID 78 (L): HA 3.964 3.964 3.907 0.057 RESID 78 (L): C 176.202 176.202 178.654 -2.452 RESID 78 (L): CA 54.868 54.868 58.314 -3.446 RESID 78 (L): CB 37.785 37.785 40.670 -2.885 RESID 78 (L): H 8.571 8.571 8.451 0.120 RESID 79 (G): N 105.857 105.857 106.845 -0.988 RESID 79 (G): C 173.861 173.861 175.831 -1.970 RESID 79 (G): CA 44.252 44.252 47.480 -3.228 RESID 79 (G): H 8.006 8.006 8.022 -0.016 RESID 80 (A): N 125.631 125.631 125.161 0.470 RESID 80 (A): HA 4.295 4.295 3.866 0.429 RESID 80 (A): C 177.544 177.544 179.598 -2.054 RESID 80 (A): CA 52.004 52.004 55.138 -3.134 RESID 80 (A): CB 14.690 14.690 18.539 -3.849 RESID 80 (A): H 7.971 7.971 8.262 -0.291 RESID 81 (V): N 118.858 118.858 120.183 -1.325 RESID 81 (V): HA 3.740 3.740 3.675 0.065 RESID 81 (V): C 174.974 174.974 178.443 -3.469 RESID 81 (V): CA 63.314 63.314 65.850 -2.535 RESID 81 (V): CB 27.788 27.788 30.803 -3.015 RESID 81 (V): H 8.206 8.206 8.369 -0.163 RESID 82 (Y): N 121.151 121.151 119.215 1.936 RESID 82 (Y): HA 4.277 4.277 4.129 0.148 RESID 82 (Y): C 176.038 176.038 178.615 -2.577 RESID 82 (Y): CA 58.802 58.802 61.896 -3.094 RESID 82 (Y): CB 34.432 34.432 37.576 -3.144 RESID 82 (Y): H 8.614 8.614 8.802 -0.188 RESID 83 (T): N 118.253 118.253 116.178 2.075 RESID 83 (T): HA 4.340 4.340 3.857 0.483 RESID 83 (T): CA 63.980 63.980 67.431 -3.451 RESID 83 (T): CB 65.437 65.437 68.757 -3.320 RESID 83 (T): H 8.361 8.361 8.302 0.059 RESID 84 (M): N 121.616 121.616 121.040 0.576 RESID 84 (M): C 175.949 175.949 177.832 -1.883 RESID 84 (M): CA 56.603 56.603 59.909 -3.306 RESID 84 (M): CB 29.180 29.180 32.508 -3.328 RESID 84 (M): H 8.053 8.053 8.366 -0.313 RESID 85 (Y): N 120.690 120.690 120.038 0.652 RESID 85 (Y): HA 4.170 4.170 4.201 -0.031 RESID 85 (Y): C 173.709 173.709 177.222 -3.513 RESID 85 (Y): CA 58.484 58.484 61.329 -2.845 RESID 85 (Y): CB 34.938 34.938 38.256 -3.318 RESID 85 (Y): H 8.543 8.543 8.454 0.089 RESID 86 (S): N 115.536 115.536 112.735 2.801 RESID 86 (S): HA 3.802 3.802 4.214 -0.412 RESID 86 (S): C 174.709 174.709 176.641 -1.932 RESID 86 (S): CA 58.542 58.542 61.329 -2.787 RESID 86 (S): CB 59.243 59.243 63.545 -4.302 RESID 86 (S): H 8.422 8.422 8.195 0.227 RESID 87 (D): N 121.132 121.132 123.140 -2.008 RESID 87 (D): HA 4.349 4.349 4.332 0.017 RESID 87 (D): C 175.177 175.177 177.273 -2.096 RESID 87 (D): CA 53.769 53.769 57.157 -3.388 RESID 87 (D): CB 36.330 36.330 40.691 -4.361 RESID 87 (D): H 8.295 8.295 8.265 0.030 RESID 88 (Y): N 122.430 122.430 118.148 4.282 RESID 88 (Y): HA 4.116 4.116 4.128 -0.012 RESID 88 (Y): C 174.772 174.772 176.315 -1.543 RESID 88 (Y): CA 58.542 58.542 60.417 -1.875 RESID 88 (Y): CB 35.128 35.128 38.442 -3.314 RESID 88 (Y): H 7.919 7.919 8.063 -0.144 RESID 89 (V): N 118.321 118.321 118.703 -0.382 RESID 89 (V): HA 3.426 3.426 3.880 -0.454 RESID 89 (V): C 176.101 176.101 176.955 -0.854 RESID 89 (V): CA 62.794 62.794 62.936 -0.142 RESID 89 (V): CB 27.851 27.851 32.400 -4.549 RESID 89 (V): H 8.121 8.121 7.561 0.560 RESID 90 (K): N 120.272 120.272 128.198 -7.926 RESID 90 (K): HA 4.009 4.009 4.048 -0.039 RESID 90 (K): C 176.126 176.126 177.281 -1.155 RESID 90 (K): CA 55.851 55.851 58.507 -2.656 RESID 90 (K): CB 28.610 28.610 32.690 -4.080 RESID 90 (K): H 7.708 7.708 8.538 -0.830 RESID 91 (R): N 119.904 119.904 118.889 1.015 RESID 91 (R): HA 4.028 4.028 4.345 -0.317 RESID 91 (R): C 175.544 175.544 174.564 0.980 RESID 91 (R): CA 55.186 55.186 56.268 -1.082 RESID 91 (R): CB 26.269 26.269 29.816 -3.546 RESID 91 (R): H 7.685 7.685 8.073 -0.388 RESID 92 (M): N 118.654 118.654 118.101 0.553 RESID 92 (M): HA 4.248 4.248 4.254 -0.006 RESID 92 (M): C 174.810 174.810 175.240 -0.430 RESID 92 (M): CA 53.508 53.508 56.139 -2.631 RESID 92 (M): CB 26.016 26.016 32.642 -6.625 RESID 92 (M): H 7.790 7.790 7.850 -0.060 RESID 93 (A): N 122.890 122.890 125.173 -2.283 RESID 93 (A): HA 4.211 4.211 4.370 -0.159 RESID 93 (A): C 175.633 175.633 175.723 -0.090 RESID 93 (A): CA 49.922 49.922 52.803 -2.881 RESID 93 (A): CB 15.259 15.259 20.390 -5.131 RESID 93 (A): H 7.648 7.648 8.258 -0.610 RESID 94 (Q): N 119.315 119.315 119.001 0.314 RESID 94 (Q): HA 4.199 4.199 4.561 -0.362 RESID 94 (Q): C 173.676 173.676 174.356 -0.680 RESID 94 (Q): CA 53.364 53.364 55.806 -2.442 RESID 94 (Q): CB 25.890 25.890 29.569 -3.679 RESID 94 (Q): H 7.887 7.887 8.141 -0.254 RESID 95 (D): N 121.546 121.546 121.295 0.251 RESID 95 (D): HA 4.560 4.560 4.788 -0.228 RESID 95 (D): CA 51.484 51.484 54.727 -3.243 RESID 95 (D): CB 37.722 37.722 41.649 -3.927 RESID 95 (D): H 8.199 8.199 8.599 -0.400 RESID 96 (A): N 125.033 125.033 123.381 1.652 RESID 96 (A): HA 4.255 4.255 4.478 -0.223 RESID 96 (A): C 175.645 175.645 178.293 -2.648 RESID 96 (A): CA 49.777 49.777 52.598 -2.821 RESID 96 (A): CB 15.576 15.576 19.149 -3.574 RESID 96 (A): H 8.062 8.062 8.081 -0.019 RESID 97 (G): N 108.048 108.048 108.091 -0.043 RESID 97 (G): C 171.418 171.418 173.392 -1.974 RESID 97 (G): CA 42.140 42.140 44.671 -2.531 RESID 97 (G): H 8.196 8.196 8.026 0.170 RESID 98 (E): N 121.445 121.445 122.370 -0.925 RESID 98 (E): HA 4.265 4.265 4.423 -0.158 RESID 98 (E): C 172.987 172.987 176.687 -3.700 RESID 98 (E): CA 53.277 53.277 55.980 -2.704 RESID 98 (E): CB 26.396 26.396 30.353 -3.957 RESID 98 (E): H 8.086 8.086 8.588 -0.502 N HA C CA CB H RESID 3 (A): 2.656 ----- -1.309 -2.565 -3.462 -0.014 RESID 4 (N): -1.614 -0.324 -2.586 -2.565 -3.180 -0.131 RESID 5 (R): -3.687 -0.545 -2.711 -2.660 -4.117 -0.506 RESID 6 (R): 3.574 -0.216 -1.601 -4.579 -4.165 -0.528 RESID 7 (W): -1.695 -0.493 -2.191 -1.949 -4.781 -0.658 RESID 8 (W): -9.357 0.275 -4.417 -2.941 -3.814 -1.049 RESID 9 (V): 1.979 0.046 -4.549 -4.638 -2.784 -1.079 RESID 11 (P): ----- ----- ----- -2.531 -3.227 ----- RESID 12 (D): -1.844 -0.102 -1.633 -3.859 -4.240 -0.172 RESID 13 (D): 1.539 -0.064 0.367 -3.511 -4.476 -0.262 RESID 14 (E): -0.385 -0.297 -0.788 -2.196 -4.348 0.102 RESID 15 (D): -2.824 -0.077 -2.849 -2.858 -4.816 -0.250 RESID 16 (C): -2.379 0.128 ----- -4.357 -3.975 -0.701 RESID 17 (V): 6.249 -0.436 -0.763 -0.521 -4.220 0.429 RESID 18 (S): 2.767 -0.314 ----- -1.020 -4.281 0.585 RESID 19 (E): 0.344 -0.023 -3.109 -4.085 -4.125 -1.081 RESID 20 (K): -0.963 -0.176 -5.330 -3.194 -3.149 0.084 RESID 21 (L): -1.853 0.085 ----- -3.607 -3.545 -0.061 RESID 22 (L): 0.926 0.179 ----- -3.798 -2.768 -0.154 RESID 23 (R): 0.800 0.022 -2.990 -2.969 -3.630 -0.073 RESID 24 (K): 0.665 -0.001 -1.682 -3.437 -4.036 0.095 RESID 25 (T): -2.462 -0.188 -0.321 -2.636 -3.566 -0.050 RESID 26 (R): -3.260 -0.268 -1.036 -1.853 -3.613 -0.773 RESID 27 (E): -4.084 0.306 -1.166 -4.559 -3.576 -0.907 RESID 28 (S): 0.646 0.392 -2.023 -5.284 -2.885 -0.811 RESID 29 (P): ----- -0.073 ----- -2.063 -2.991 ----- RESID 30 (L): 1.043 -0.136 ----- -2.452 -2.963 -0.271 RESID 31 (V): -2.928 0.403 -4.137 -10.775 -0.945 -0.859 RESID 32 (P): ----- 0.153 ----- -5.526 -3.564 ----- RESID 33 (I): 2.553 0.303 -5.210 -5.129 -2.986 -0.304 RESID 34 (G): 3.956 ----- -2.733 -3.910 ----- -0.043 RESID 35 (L): -0.743 0.330 -3.247 -3.668 -3.218 0.201 RESID 36 (G): 0.305 ----- -3.289 -2.734 ----- 0.012 RESID 37 (G): -0.457 ----- -2.958 -2.631 ----- 0.025 RESID 38 (C): -1.943 0.065 -2.114 -4.823 -4.532 -0.257 RESID 39 (L): -0.429 0.280 -3.351 -3.304 -4.137 -0.135 RESID 40 (V): -0.255 -0.119 -3.264 -3.043 -3.360 -0.256 RESID 41 (V): -0.763 0.214 -2.067 -3.231 -2.561 -0.427 RESID 42 (A): 0.608 0.252 -2.694 -3.205 -2.988 -0.409 RESID 43 (A): -1.732 0.008 -3.291 -2.735 -3.197 0.644 RESID 44 (Y): -0.352 0.192 -3.283 -4.346 -3.529 -0.019 RESID 45 (R): 0.238 -0.113 -2.238 -3.299 -3.621 -0.249 RESID 46 (I): -0.538 -0.077 -2.676 -3.184 -4.050 -0.489 RESID 47 (Y): 0.794 0.006 -1.625 -3.755 -3.353 0.193 RESID 48 (R): 0.748 -0.420 -2.701 -3.037 -4.096 0.041 RESID 49 (L): 0.732 0.029 -2.437 -3.644 -3.271 -0.574 RESID 50 (R): 0.051 -0.128 -1.015 -3.338 -4.972 -0.370 RESID 51 (S): 1.143 -0.346 -1.929 -1.160 -4.731 -0.322 RESID 52 (R): 0.702 -0.248 -1.111 -3.359 -4.582 -1.010 RESID 53 (G): 0.375 ----- -2.218 -2.452 ----- -0.120 RESID 54 (S): -1.095 0.004 -3.055 -2.999 -2.574 -0.048 RESID 55 (T): -0.781 0.037 -2.408 -4.222 -2.861 0.040 RESID 56 (K): 6.055 0.217 -2.205 -3.045 -1.698 0.125 RESID 57 (M): 5.567 0.380 -2.158 -2.646 -1.131 -0.439 RESID 58 (S): 4.332 0.365 -2.997 -4.028 -2.485 -0.012 RESID 59 (I): 1.396 -0.099 -3.309 -4.444 -3.479 -0.405 RESID 60 (H): 4.471 -0.713 -2.385 -4.021 -6.428 0.071 RESID 61 (L): 4.070 -0.320 ----- -2.223 -5.428 -0.012 RESID 62 (I): 1.091 -0.332 ----- -1.842 -4.349 -0.461 RESID 63 (H): -4.587 0.051 ----- -3.329 -4.979 -0.327 RESID 64 (T): -1.407 0.348 0.620 -4.862 -1.531 0.167 RESID 65 (R): 4.402 -0.143 -2.319 -1.853 -4.538 0.456 RESID 66 (V): -3.944 0.211 -3.727 -4.337 -3.155 -0.044 RESID 67 (A): 1.219 -0.068 -4.166 -2.951 -3.221 -0.077 RESID 68 (A): -1.126 0.178 -1.552 -2.804 -3.045 0.105 RESID 69 (Q): 0.664 0.330 -2.938 -3.603 -3.518 -0.004 RESID 70 (A): 0.684 0.039 -2.711 -2.635 -3.347 0.064 RESID 71 (C): -1.599 -0.017 -2.932 -3.010 -3.856 0.332 RESID 72 (A): -0.680 0.185 -1.253 -3.173 -3.112 -0.434 RESID 73 (V): -0.128 0.179 -1.718 -2.922 -3.373 -0.156 RESID 74 (G): 2.137 ----- -3.418 -2.348 ----- 0.686 RESID 75 (A): -1.906 0.097 -1.642 -2.307 -3.661 0.258 RESID 76 (I): 0.633 0.238 -1.070 -3.929 -3.593 -0.645 RESID 77 (M): 0.950 0.219 -3.017 -2.975 1.939 -0.100 RESID 78 (L): 0.246 0.057 -2.452 -3.446 -2.885 0.120 RESID 79 (G): -0.988 ----- -1.970 -3.228 ----- -0.016 RESID 80 (A): 0.470 0.429 -2.054 -3.134 -3.849 -0.291 RESID 81 (V): -1.325 0.065 -3.469 -2.535 -3.015 -0.163 RESID 82 (Y): 1.936 0.148 -2.577 -3.094 -3.144 -0.188 RESID 83 (T): 2.075 0.483 ----- -3.451 -3.320 0.059 RESID 84 (M): 0.576 ----- -1.883 -3.306 -3.328 -0.313 RESID 85 (Y): 0.652 -0.031 -3.513 -2.845 -3.318 0.089 RESID 86 (S): 2.801 -0.412 -1.932 -2.787 -4.302 0.227 RESID 87 (D): -2.008 0.017 -2.096 -3.388 -4.361 0.030 RESID 88 (Y): 4.282 -0.012 -1.543 -1.875 -3.314 -0.144 RESID 89 (V): -0.382 -0.454 -0.854 -0.142 -4.549 0.560 RESID 90 (K): -7.926 -0.039 -1.155 -2.656 -4.080 -0.830 RESID 91 (R): 1.015 -0.317 0.980 -1.082 -3.546 -0.388 RESID 92 (M): 0.553 -0.006 -0.430 -2.631 -6.625 -0.060 RESID 93 (A): -2.283 -0.159 -0.090 -2.881 -5.131 -0.610 RESID 94 (Q): 0.314 -0.362 -0.680 -2.442 -3.679 -0.254 RESID 95 (D): 0.251 -0.228 ----- -3.243 -3.927 -0.400 RESID 96 (A): 1.652 -0.223 -2.648 -2.821 -3.574 -0.019 RESID 97 (G): -0.043 ----- -1.974 -2.531 ----- 0.170 RESID 98 (E): -0.925 -0.158 -3.700 -2.704 -3.957 -0.502 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 93 Average Difference: -0.106 +/- 2.550 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 100 Average Difference: -0.004 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 2.567 ppm Count: 83 Average Difference: 2.273 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 3.404 ppm Count: 96 Average Difference: 3.173 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 3.751 ppm Count: 89 Average Difference: 3.592 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 93 Average Difference: 0.182 +/- 0.378 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): N 116.234 116.234 117.432 -1.198 RESID 2 (S): HA 4.828 4.828 4.775 0.053 RESID 2 (S): C 171.696 171.696 172.710 -1.014 RESID 2 (S): CA 55.273 55.273 58.740 -3.467 RESID 2 (S): CB 60.624 60.624 64.742 -4.118 RESID 2 (S): H 7.958 7.958 8.041 -0.083 RESID 3 (A): N 125.895 125.895 125.763 0.132 RESID 3 (A): C 174.633 174.633 175.567 -0.934 RESID 3 (A): CA 49.719 49.719 52.113 -2.394 RESID 3 (A): CB 15.512 15.512 19.985 -4.473 RESID 3 (A): H 8.273 8.273 8.333 -0.060 RESID 4 (N): N 118.166 118.166 118.821 -0.655 RESID 4 (N): HA 4.600 4.600 4.308 0.292 RESID 4 (N): C 172.089 172.089 173.850 -1.761 RESID 4 (N): CA 50.269 50.269 53.636 -3.367 RESID 4 (N): CB 35.571 35.571 38.504 -2.933 RESID 4 (N): H 8.307 8.307 8.287 0.020 RESID 5 (R): N 121.553 121.553 120.733 0.820 RESID 5 (R): HA 4.169 4.169 3.937 0.232 RESID 5 (R): C 173.013 173.013 174.929 -1.916 RESID 5 (R): CA 52.814 52.814 56.775 -3.961 RESID 5 (R): CB 27.218 27.218 29.957 -2.740 RESID 5 (R): H 8.058 8.058 8.546 -0.488 RESID 6 (R): N 122.689 122.689 122.042 0.647 RESID 6 (R): HA 3.941 3.941 4.108 -0.167 RESID 6 (R): C 173.392 173.392 174.168 -0.776 RESID 6 (R): CA 52.265 52.265 57.137 -4.872 RESID 6 (R): CB 26.206 26.206 29.791 -3.584 RESID 6 (R): H 8.122 8.122 8.671 -0.549 RESID 7 (W): N 120.901 120.901 126.401 -5.500 RESID 7 (W): HA 4.418 4.418 4.829 -0.411 RESID 7 (W): C 172.557 172.557 174.692 -2.135 RESID 7 (W): CA 54.521 54.521 56.922 -2.401 RESID 7 (W): CB 26.079 26.079 30.272 -4.193 RESID 7 (W): H 7.585 7.585 8.074 -0.489 RESID 8 (W): N 118.192 118.192 124.713 -6.521 RESID 8 (W): HA 4.451 4.451 4.572 -0.121 RESID 8 (W): C 171.456 171.456 174.168 -2.712 RESID 8 (W): CA 53.942 53.942 56.621 -2.679 RESID 8 (W): CB 25.510 25.510 30.336 -4.826 RESID 8 (W): H 6.811 6.811 7.926 -1.115 RESID 9 (V): N 122.005 122.005 122.780 -0.775 RESID 9 (V): HA 4.152 4.152 4.411 -0.259 RESID 9 (V): C 170.671 170.671 173.939 -3.268 RESID 9 (V): CA 56.083 56.083 60.181 -4.098 RESID 9 (V): CB 29.180 29.180 32.250 -3.070 RESID 9 (V): H 6.949 6.949 7.809 -0.860 RESID 11 (P): CA 60.332 60.332 62.045 -1.713 RESID 11 (P): CB 29.383 29.383 32.751 -3.368 RESID 12 (D): N 119.443 119.443 118.731 0.712 RESID 12 (D): HA 4.524 4.524 4.515 0.009 RESID 12 (D): C 174.215 174.215 176.224 -2.009 RESID 12 (D): CA 51.426 51.426 55.359 -3.933 RESID 12 (D): CB 37.279 37.279 42.290 -5.011 RESID 12 (D): H 8.241 8.241 8.653 -0.412 RESID 13 (D): N 119.369 119.369 116.942 2.427 RESID 13 (D): HA 4.580 4.580 4.619 -0.039 RESID 13 (D): C 175.379 175.379 176.776 -1.397 RESID 13 (D): CA 51.107 51.107 54.520 -3.413 RESID 13 (D): CB 37.342 37.342 41.560 -4.218 RESID 13 (D): H 7.980 7.980 8.050 -0.070 RESID 14 (E): N 121.036 121.036 119.321 1.715 RESID 14 (E): HA 4.160 4.160 4.466 -0.306 RESID 14 (E): C 173.633 173.633 175.221 -1.588 RESID 14 (E): CA 54.116 54.116 56.722 -2.606 RESID 14 (E): CB 26.206 26.206 30.689 -4.483 RESID 14 (E): H 8.197 8.197 8.028 0.169 RESID 15 (D): N 120.130 120.130 119.785 0.345 RESID 15 (D): HA 4.642 4.642 4.463 0.179 RESID 15 (D): C 173.595 173.595 175.255 -1.660 RESID 15 (D): CA 51.455 51.455 54.337 -2.881 RESID 15 (D): CB 37.469 37.469 40.650 -3.181 RESID 15 (D): H 8.308 8.308 8.276 0.032 RESID 16 (C): N 118.700 118.700 120.956 -2.256 RESID 16 (C): HA 4.451 4.451 4.425 0.026 RESID 16 (C): CA 55.736 55.736 59.459 -3.723 RESID 16 (C): CB 24.687 24.687 28.358 -3.671 RESID 16 (C): H 7.968 7.968 8.338 -0.370 RESID 17 (V): N 123.275 123.275 118.821 4.454 RESID 17 (V): HA 3.728 3.728 4.181 -0.453 RESID 17 (V): C 174.430 174.430 176.026 -1.596 RESID 17 (V): CA 62.504 62.504 63.684 -1.180 RESID 17 (V): CB 28.231 28.231 32.252 -4.021 RESID 17 (V): H 8.550 8.550 7.921 0.629 RESID 18 (S): N 116.499 116.499 113.163 3.336 RESID 18 (S): HA 3.822 3.822 4.099 -0.277 RESID 18 (S): CA 58.484 58.484 58.744 -0.260 RESID 18 (S): CB 59.109 59.109 63.531 -4.422 RESID 18 (S): H 8.447 8.447 7.824 0.623 RESID 19 (E): N 121.940 121.940 121.236 0.704 RESID 19 (E): HA 4.010 4.010 4.028 -0.018 RESID 19 (E): C 175.544 175.544 178.427 -2.883 RESID 19 (E): CA 55.620 55.620 59.487 -3.867 RESID 19 (E): CB 25.447 25.447 29.616 -4.168 RESID 19 (E): H 7.686 7.686 8.834 -1.148 RESID 20 (K): N 119.855 119.855 120.211 -0.356 RESID 20 (K): HA 3.920 3.920 4.010 -0.090 RESID 20 (K): C 173.696 173.696 179.112 -5.416 RESID 20 (K): CA 56.054 56.054 59.651 -3.598 RESID 20 (K): CB 28.927 28.927 31.991 -3.064 RESID 20 (K): H 7.898 7.898 7.940 -0.042 RESID 21 (L): N 119.542 119.542 121.086 -1.544 RESID 21 (L): HA 4.041 4.041 4.063 -0.022 RESID 21 (L): CA 54.347 54.347 57.781 -3.434 RESID 21 (L): CB 38.418 38.418 41.179 -2.761 RESID 21 (L): H 8.056 8.056 7.954 0.102 RESID 22 (L): N 120.384 120.384 119.747 0.637 RESID 22 (L): HA 4.050 4.050 3.915 0.135 RESID 22 (L): CA 54.347 54.347 58.338 -3.991 RESID 22 (L): CB 37.912 37.912 40.986 -3.074 RESID 22 (L): H 8.097 8.097 8.095 0.002 RESID 23 (R): N 119.486 119.486 118.136 1.350 RESID 23 (R): HA 3.995 3.995 4.078 -0.083 RESID 23 (R): C 175.443 175.443 178.014 -2.571 RESID 23 (R): CA 55.822 55.822 57.657 -1.835 RESID 23 (R): CB 26.332 26.332 30.282 -3.950 RESID 23 (R): H 8.032 8.032 8.061 -0.029 RESID 24 (K): N 119.009 119.009 117.183 1.826 RESID 24 (K): HA 4.140 4.140 4.081 0.059 RESID 24 (K): C 175.633 175.633 177.614 -1.981 RESID 24 (K): CA 54.723 54.723 58.075 -3.352 RESID 24 (K): CB 28.610 28.610 32.119 -3.509 RESID 24 (K): H 7.860 7.860 7.964 -0.104 RESID 25 (T): N 112.776 112.776 114.548 -1.772 RESID 25 (T): HA 4.005 4.005 4.161 -0.156 RESID 25 (T): C 172.646 172.646 174.716 -2.070 RESID 25 (T): CA 61.810 61.810 64.121 -2.311 RESID 25 (T): CB 65.753 65.753 69.580 -3.827 RESID 25 (T): H 7.867 7.867 7.777 0.090 RESID 26 (R): N 119.996 119.996 123.089 -3.093 RESID 26 (R): HA 4.147 4.147 4.439 -0.292 RESID 26 (R): C 174.278 174.278 174.421 -0.143 RESID 26 (R): CA 54.347 54.347 55.708 -1.361 RESID 26 (R): CB 27.028 27.028 31.626 -4.598 RESID 26 (R): H 7.765 7.765 8.124 -0.359 RESID 27 (E): N 118.067 118.067 119.652 -1.585 RESID 27 (E): HA 4.287 4.287 4.733 -0.446 RESID 27 (E): C 173.582 173.582 175.063 -1.481 RESID 27 (E): CA 53.364 53.364 56.330 -2.966 RESID 27 (E): CB 26.206 26.206 30.284 -4.077 RESID 27 (E): H 7.764 7.764 8.505 -0.741 RESID 28 (S): N 115.900 115.900 116.410 -0.510 RESID 28 (S): HA 4.740 4.740 4.950 -0.210 RESID 28 (S): C 170.481 170.481 172.228 -1.747 RESID 28 (S): CA 53.132 53.132 55.963 -2.831 RESID 28 (S): CB 60.624 60.624 64.089 -3.465 RESID 28 (S): H 7.630 7.630 7.923 -0.293 RESID 29 (P): HA 4.536 4.536 4.666 -0.130 RESID 29 (P): CA 60.291 60.291 62.544 -2.253 RESID 29 (P): CB 29.447 29.447 32.474 -3.027 RESID 30 (L): N 120.365 120.365 122.492 -2.127 RESID 30 (L): HA 4.209 4.209 4.593 -0.384 RESID 30 (L): CA 52.756 52.756 56.759 -4.003 RESID 30 (L): CB 38.924 38.924 41.607 -2.683 RESID 30 (L): H 8.034 8.034 8.123 -0.089 RESID 31 (V): N 117.988 117.988 121.986 -3.998 RESID 31 (V): HA 4.233 4.233 3.837 0.396 RESID 31 (V): C 171.899 171.899 175.640 -3.741 RESID 31 (V): CA 57.587 57.587 68.416 -10.829 RESID 31 (V): CB 28.710 28.710 29.546 -0.836 RESID 31 (V): H 7.499 7.499 8.386 -0.887 RESID 32 (P): HA 4.537 4.537 4.314 0.223 RESID 32 (P): CA 60.096 60.096 65.989 -5.893 RESID 32 (P): CB 27.750 27.750 31.226 -3.476 RESID 33 (I): N 121.507 121.507 119.259 2.248 RESID 33 (I): HA 3.919 3.919 3.668 0.251 RESID 33 (I): C 173.025 173.025 177.934 -4.909 RESID 33 (I): CA 59.872 59.872 65.051 -5.179 RESID 33 (I): CB 34.495 34.495 37.910 -3.416 RESID 33 (I): H 7.982 7.982 7.492 0.490 RESID 34 (G): N 111.381 111.381 107.561 3.820 RESID 34 (G): C 172.987 172.987 176.071 -3.084 RESID 34 (G): CA 43.008 43.008 46.967 -3.959 RESID 34 (G): H 8.540 8.540 8.767 -0.227 RESID 35 (L): N 122.626 122.626 123.625 -0.999 RESID 35 (L): HA 4.249 4.249 3.896 0.353 RESID 35 (L): C 175.637 175.637 179.203 -3.566 RESID 35 (L): CA 54.232 54.232 57.628 -3.396 RESID 35 (L): CB 38.608 38.608 41.076 -2.468 RESID 35 (L): H 7.964 7.964 8.118 -0.154 RESID 36 (G): N 106.708 106.708 105.839 0.869 RESID 36 (G): C 172.647 172.647 176.101 -3.454 RESID 36 (G): CA 44.426 44.426 47.425 -2.999 RESID 36 (G): H 8.521 8.521 8.863 -0.342 RESID 37 (G): N 108.586 108.586 108.056 0.530 RESID 37 (G): C 173.291 173.291 175.796 -2.505 RESID 37 (G): CA 44.136 44.136 46.767 -2.631 RESID 37 (G): H 8.270 8.270 8.331 -0.061 RESID 38 (C): N 119.678 119.678 120.944 -1.266 RESID 38 (C): HA 4.244 4.244 4.199 0.045 RESID 38 (C): C 174.215 174.215 176.424 -2.209 RESID 38 (C): CA 59.236 59.236 62.859 -3.623 RESID 38 (C): CB 23.359 23.359 27.900 -4.541 RESID 38 (C): H 7.836 7.836 7.661 0.175 RESID 39 (L): N 120.798 120.798 120.865 -0.067 RESID 39 (L): HA 4.113 4.113 3.863 0.250 RESID 39 (L): C 175.506 175.506 179.167 -3.661 RESID 39 (L): CA 54.868 54.868 58.687 -3.819 RESID 39 (L): CB 37.849 37.849 41.580 -3.731 RESID 39 (L): H 7.999 7.999 8.237 -0.238 RESID 40 (V): N 118.510 118.510 118.617 -0.107 RESID 40 (V): HA 3.596 3.596 3.572 0.024 RESID 40 (V): C 174.544 174.544 177.816 -3.272 RESID 40 (V): CA 63.719 63.719 65.644 -1.925 RESID 40 (V): CB 27.914 27.914 30.756 -2.842 RESID 40 (V): H 7.803 7.803 8.173 -0.370 RESID 41 (V): N 119.131 119.131 120.051 -0.920 RESID 41 (V): HA 3.692 3.692 3.597 0.095 RESID 41 (V): C 175.924 175.924 177.830 -1.906 RESID 41 (V): CA 63.459 63.459 67.253 -3.794 RESID 41 (V): CB 28.041 28.041 31.037 -2.996 RESID 41 (V): H 7.624 7.624 8.003 -0.379 RESID 42 (A): N 122.172 122.172 121.946 0.226 RESID 42 (A): HA 4.105 4.105 3.810 0.295 RESID 42 (A): C 176.582 176.582 178.785 -2.203 RESID 42 (A): CA 52.265 52.265 55.403 -3.138 RESID 42 (A): CB 14.880 14.880 17.788 -2.908 RESID 42 (A): H 8.008 8.008 8.303 -0.295 RESID 43 (A): N 119.990 119.990 121.797 -1.807 RESID 43 (A): HA 3.991 3.991 3.953 0.038 RESID 43 (A): C 176.455 176.455 179.510 -3.055 RESID 43 (A): CA 52.293 52.293 54.994 -2.701 RESID 43 (A): CB 14.880 14.880 17.860 -2.980 RESID 43 (A): H 8.400 8.400 7.700 0.700 RESID 44 (Y): N 118.221 118.221 118.596 -0.375 RESID 44 (Y): HA 4.219 4.219 4.052 0.167 RESID 44 (Y): C 175.177 175.177 178.561 -3.384 RESID 44 (Y): CA 58.281 58.281 61.088 -2.807 RESID 44 (Y): CB 34.622 34.622 37.845 -3.223 RESID 44 (Y): H 8.345 8.345 8.350 -0.005 RESID 45 (R): N 119.104 119.104 118.758 0.346 RESID 45 (R): HA 3.833 3.833 3.926 -0.093 RESID 45 (R): C 176.531 176.531 178.957 -2.426 RESID 45 (R): CA 56.430 56.430 59.818 -3.388 RESID 45 (R): CB 26.206 26.206 30.038 -3.832 RESID 45 (R): H 8.275 8.275 8.437 -0.162 RESID 46 (I): N 119.719 119.719 120.082 -0.363 RESID 46 (I): HA 3.701 3.701 3.735 -0.034 RESID 46 (I): C 174.873 174.873 178.414 -3.541 RESID 46 (I): CA 61.434 61.434 64.273 -2.840 RESID 46 (I): CB 33.862 33.862 36.705 -2.843 RESID 46 (I): H 8.119 8.119 8.561 -0.442 RESID 47 (Y): N 121.419 121.419 119.391 2.028 RESID 47 (Y): HA 3.982 3.982 4.106 -0.124 RESID 47 (Y): C 175.544 175.544 178.206 -2.662 RESID 47 (Y): CA 58.599 58.599 61.682 -3.083 RESID 47 (Y): CB 34.875 34.875 38.140 -3.265 RESID 47 (Y): H 8.383 8.383 8.467 -0.084 RESID 48 (R): N 118.278 118.278 118.626 -0.348 RESID 48 (R): HA 3.692 3.692 4.083 -0.391 RESID 48 (R): C 175.671 175.671 177.539 -1.868 RESID 48 (R): CA 54.955 54.955 59.431 -4.476 RESID 48 (R): CB 25.953 25.953 30.607 -4.654 RESID 48 (R): H 8.074 8.074 8.204 -0.130 RESID 49 (L): N 120.350 120.350 118.660 1.690 RESID 49 (L): HA 4.148 4.148 4.155 -0.007 RESID 49 (L): C 175.772 175.772 177.295 -1.523 RESID 49 (L): CA 53.508 53.508 57.190 -3.682 RESID 49 (L): CB 38.481 38.481 42.273 -3.792 RESID 49 (L): H 7.744 7.744 8.083 -0.339 RESID 50 (R): N 117.990 117.990 118.589 -0.599 RESID 50 (R): HA 4.154 4.154 4.153 0.001 RESID 50 (R): C 174.139 174.139 175.670 -1.531 RESID 50 (R): CA 54.058 54.058 57.512 -3.454 RESID 50 (R): CB 26.206 26.206 30.484 -4.278 RESID 50 (R): H 7.686 7.686 7.955 -0.269 RESID 51 (S): N 115.124 115.124 114.943 0.181 RESID 51 (S): HA 4.274 4.274 4.246 0.028 RESID 51 (S): C 172.392 172.392 173.755 -1.363 RESID 51 (S): CA 56.112 56.112 59.050 -2.938 RESID 51 (S): CB 60.075 60.075 63.645 -3.570 RESID 51 (S): H 7.873 7.873 8.416 -0.543 RESID 52 (R): N 122.132 122.132 122.056 0.076 RESID 52 (R): HA 4.276 4.276 4.492 -0.216 RESID 52 (R): C 174.316 174.316 176.194 -1.878 RESID 52 (R): CA 53.422 53.422 56.733 -3.311 RESID 52 (R): CB 26.332 26.332 31.412 -5.080 RESID 52 (R): H 7.923 7.923 8.511 -0.588 RESID 53 (G): N 108.907 108.907 106.044 2.863 RESID 53 (G): C 171.405 171.405 173.471 -2.066 RESID 53 (G): CA 42.459 42.459 44.249 -1.790 RESID 53 (G): H 8.142 8.142 8.163 -0.021 RESID 54 (S): N 115.609 115.609 112.685 2.924 RESID 54 (S): HA 4.470 4.470 4.205 0.265 RESID 54 (S): C 172.367 172.367 173.881 -1.514 RESID 54 (S): CA 55.504 55.504 59.022 -3.518 RESID 54 (S): CB 60.537 60.537 63.958 -3.421 RESID 54 (S): H 8.042 8.042 8.230 -0.188 RESID 55 (T): N 117.148 117.148 116.798 0.350 RESID 55 (T): HA 4.244 4.244 3.903 0.341 RESID 55 (T): C 171.785 171.785 173.606 -1.821 RESID 55 (T): CA 59.612 59.612 62.769 -3.157 RESID 55 (T): CB 66.322 66.322 68.475 -2.153 RESID 55 (T): H 8.123 8.123 8.287 -0.164 RESID 56 (K): N 123.462 123.462 121.362 2.100 RESID 56 (K): HA 4.244 4.244 4.126 0.118 RESID 56 (K): C 173.848 173.848 174.890 -1.042 RESID 56 (K): CA 53.566 53.566 57.023 -3.457 RESID 56 (K): CB 29.117 29.117 32.505 -3.388 RESID 56 (K): H 8.184 8.184 8.273 -0.089 RESID 57 (M): N 121.145 121.145 119.777 1.368 RESID 57 (M): HA 4.425 4.425 4.702 -0.277 RESID 57 (M): C 172.835 172.835 176.136 -3.301 RESID 57 (M): CA 52.930 52.930 56.652 -3.722 RESID 57 (M): CB 29.876 29.876 34.154 -4.278 RESID 57 (M): H 8.153 8.153 8.608 -0.455 RESID 58 (S): N 116.811 116.811 114.499 2.312 RESID 58 (S): HA 4.470 4.470 4.349 0.121 RESID 58 (S): C 171.620 171.620 174.217 -2.597 RESID 58 (S): CA 55.041 55.041 59.181 -4.139 RESID 58 (S): CB 60.653 60.653 63.115 -2.462 RESID 58 (S): H 7.895 7.895 8.325 -0.430 RESID 59 (I): N 122.346 122.346 123.253 -0.907 RESID 59 (I): HA 3.990 3.990 4.060 -0.070 RESID 59 (I): C 173.127 173.127 175.317 -2.190 RESID 59 (I): CA 58.542 58.542 62.428 -3.886 RESID 59 (I): CB 34.938 34.938 38.097 -3.159 RESID 59 (I): H 8.110 8.110 8.537 -0.427 RESID 60 (H): N 121.006 121.006 115.599 5.407 RESID 60 (H): HA 4.014 4.014 4.635 -0.621 RESID 60 (H): C 172.443 172.443 174.030 -1.587 RESID 60 (H): CA 53.364 53.364 55.185 -1.821 RESID 60 (H): CB 25.510 25.510 28.167 -2.657 RESID 60 (H): H 8.235 8.235 7.661 0.574 RESID 61 (L): N 120.472 120.472 118.994 1.478 RESID 61 (L): HA 4.189 4.189 4.069 0.120 RESID 61 (L): CA 53.190 53.190 55.888 -2.698 RESID 61 (L): CB 38.864 38.864 41.776 -2.912 RESID 61 (L): H 8.045 8.045 8.008 0.037 RESID 62 (I): N 117.281 117.281 122.737 -5.456 RESID 62 (I): HA 3.897 3.897 4.252 -0.355 RESID 62 (I): CA 59.149 59.149 62.026 -2.877 RESID 62 (I): CB 34.432 34.432 39.661 -5.229 RESID 62 (I): H 7.555 7.555 8.857 -1.302 RESID 63 (H): N 119.488 119.488 117.052 2.436 RESID 63 (H): HA 4.637 4.637 4.594 0.043 RESID 63 (H): CA 52.438 52.438 55.925 -3.487 RESID 63 (H): CB 25.130 25.130 30.619 -5.489 RESID 63 (H): H 8.179 8.179 8.357 -0.178 RESID 64 (T): N 112.132 112.132 114.363 -2.231 RESID 64 (T): HA 4.296 4.296 3.693 0.603 RESID 64 (T): C 175.063 175.063 174.450 0.613 RESID 64 (T): CA 58.802 58.802 63.186 -4.384 RESID 64 (T): CB 67.588 67.588 69.458 -1.870 RESID 64 (T): H 7.576 7.576 7.056 0.520 RESID 65 (R): N 123.493 123.493 119.480 4.013 RESID 65 (R): HA 4.296 4.296 4.261 0.035 RESID 65 (R): C 175.633 175.633 177.314 -1.681 RESID 65 (R): CA 55.331 55.331 57.361 -2.030 RESID 65 (R): CB 26.143 26.143 30.053 -3.910 RESID 65 (R): H 8.713 8.713 8.293 0.420 RESID 66 (V): N 117.974 117.974 121.672 -3.698 RESID 66 (V): HA 3.997 3.997 3.841 0.156 RESID 66 (V): C 174.215 174.215 177.261 -3.046 RESID 66 (V): CA 61.694 61.694 65.198 -3.504 RESID 66 (V): CB 28.041 28.041 31.770 -3.729 RESID 66 (V): H 7.987 7.987 7.936 0.051 RESID 67 (A): N 123.016 123.016 122.043 0.973 RESID 67 (A): HA 4.000 4.000 3.944 0.056 RESID 67 (A): C 175.367 175.367 179.314 -3.947 RESID 67 (A): CA 52.120 52.120 55.041 -2.921 RESID 67 (A): CB 14.753 14.753 17.790 -3.037 RESID 67 (A): H 7.645 7.645 8.311 -0.666 RESID 68 (A): N 120.682 120.682 121.113 -0.431 RESID 68 (A): HA 4.179 4.179 3.907 0.272 RESID 68 (A): C 178.354 178.354 179.665 -1.311 RESID 68 (A): CA 52.149 52.149 54.985 -2.836 RESID 68 (A): CB 14.753 14.753 17.902 -3.149 RESID 68 (A): H 7.931 7.931 8.153 -0.222 RESID 69 (Q): N 119.129 119.129 119.099 0.030 RESID 69 (Q): HA 4.276 4.276 3.923 0.353 RESID 69 (Q): C 175.430 175.430 178.126 -2.696 RESID 69 (Q): CA 55.273 55.273 58.962 -3.689 RESID 69 (Q): CB 25.130 25.130 28.540 -3.410 RESID 69 (Q): H 8.213 8.213 8.132 0.081 RESID 70 (A): N 122.065 122.065 121.614 0.451 RESID 70 (A): HA 4.000 4.000 3.829 0.171 RESID 70 (A): C 176.734 176.734 179.117 -2.383 RESID 70 (A): CA 52.149 52.149 54.670 -2.521 RESID 70 (A): CB 14.753 14.753 17.622 -2.869 RESID 70 (A): H 8.397 8.397 8.261 0.136 RESID 71 (C): N 115.893 115.893 117.651 -1.758 RESID 71 (C): HA 4.053 4.053 4.045 0.008 RESID 71 (C): C 173.696 173.696 176.868 -3.172 RESID 71 (C): CA 60.451 60.451 61.495 -1.044 RESID 71 (C): CB 23.485 23.485 26.396 -2.911 RESID 71 (C): H 8.169 8.169 7.752 0.417 RESID 72 (A): N 122.868 122.868 123.706 -0.838 RESID 72 (A): HA 4.260 4.260 4.014 0.246 RESID 72 (A): C 177.886 177.886 179.331 -1.445 RESID 72 (A): CA 52.033 52.033 55.560 -3.527 RESID 72 (A): CB 14.753 14.753 18.099 -3.346 RESID 72 (A): H 7.742 7.742 8.226 -0.484 RESID 73 (V): N 118.066 118.066 118.320 -0.254 RESID 73 (V): HA 3.776 3.776 3.563 0.213 RESID 73 (V): C 175.696 175.696 178.277 -2.581 RESID 73 (V): CA 62.649 62.649 65.765 -3.116 RESID 73 (V): CB 28.104 28.104 30.674 -2.570 RESID 73 (V): H 8.050 8.050 8.472 -0.422 RESID 74 (G): N 109.146 109.146 106.838 2.308 RESID 74 (G): C 171.962 171.962 175.619 -3.657 RESID 74 (G): CA 44.570 44.570 47.374 -2.804 RESID 74 (G): H 8.648 8.648 7.822 0.826 RESID 75 (A): N 123.035 123.035 125.060 -2.025 RESID 75 (A): HA 4.089 4.089 3.883 0.206 RESID 75 (A): C 178.253 178.253 179.548 -1.295 RESID 75 (A): CA 52.438 52.438 54.848 -2.410 RESID 75 (A): CB 14.690 14.690 18.270 -3.580 RESID 75 (A): H 8.213 8.213 7.921 0.292 RESID 76 (I): N 120.121 120.121 119.773 0.348 RESID 76 (I): HA 3.829 3.829 3.414 0.415 RESID 76 (I): C 176.506 176.506 178.206 -1.700 RESID 76 (I): CA 61.318 61.318 65.775 -4.457 RESID 76 (I): CB 34.368 34.368 37.772 -3.404 RESID 76 (I): H 7.523 7.523 8.007 -0.484 RESID 77 (M): N 120.468 120.468 118.537 1.931 RESID 77 (M): HA 4.116 4.116 3.966 0.150 RESID 77 (M): C 175.038 175.038 178.304 -3.266 RESID 77 (M): CA 56.314 56.314 59.104 -2.790 RESID 77 (M): CB 34.242 34.242 32.401 1.841 RESID 77 (M): H 8.239 8.239 8.029 0.210 RESID 78 (L): N 119.389 119.389 119.199 0.190 RESID 78 (L): HA 3.964 3.964 3.944 0.020 RESID 78 (L): C 176.202 176.202 178.646 -2.444 RESID 78 (L): CA 54.868 54.868 58.843 -3.975 RESID 78 (L): CB 37.785 37.785 41.686 -3.901 RESID 78 (L): H 8.571 8.571 8.389 0.182 RESID 79 (G): N 105.857 105.857 106.398 -0.541 RESID 79 (G): C 173.861 173.861 175.863 -2.002 RESID 79 (G): CA 44.252 44.252 47.599 -3.347 RESID 79 (G): H 8.006 8.006 8.166 -0.160 RESID 80 (A): N 125.631 125.631 125.148 0.483 RESID 80 (A): HA 4.295 4.295 3.983 0.312 RESID 80 (A): C 177.544 177.544 179.590 -2.046 RESID 80 (A): CA 52.004 52.004 55.001 -2.997 RESID 80 (A): CB 14.690 14.690 18.503 -3.813 RESID 80 (A): H 7.971 7.971 8.036 -0.065 RESID 81 (V): N 118.858 118.858 119.913 -1.055 RESID 81 (V): HA 3.740 3.740 3.627 0.113 RESID 81 (V): C 174.974 174.974 178.182 -3.208 RESID 81 (V): CA 63.314 63.314 66.150 -2.836 RESID 81 (V): CB 27.788 27.788 31.095 -3.307 RESID 81 (V): H 8.206 8.206 8.214 -0.008 RESID 82 (Y): N 121.151 121.151 118.752 2.399 RESID 82 (Y): HA 4.277 4.277 4.143 0.134 RESID 82 (Y): C 176.038 176.038 178.514 -2.476 RESID 82 (Y): CA 58.802 58.802 62.194 -3.392 RESID 82 (Y): CB 34.432 34.432 37.912 -3.480 RESID 82 (Y): H 8.614 8.614 8.718 -0.104 RESID 83 (T): N 118.253 118.253 115.688 2.565 RESID 83 (T): HA 4.340 4.340 3.863 0.477 RESID 83 (T): CA 63.980 63.980 66.600 -2.620 RESID 83 (T): CB 65.437 65.437 68.665 -3.228 RESID 83 (T): H 8.361 8.361 8.357 0.004 RESID 84 (M): N 121.616 121.616 121.334 0.282 RESID 84 (M): C 175.949 175.949 177.732 -1.783 RESID 84 (M): CA 56.603 56.603 58.750 -2.147 RESID 84 (M): CB 29.180 29.180 32.187 -3.007 RESID 84 (M): H 8.053 8.053 8.248 -0.195 RESID 85 (Y): N 120.690 120.690 119.858 0.832 RESID 85 (Y): HA 4.170 4.170 3.988 0.182 RESID 85 (Y): C 173.709 173.709 177.138 -3.429 RESID 85 (Y): CA 58.484 58.484 61.026 -2.542 RESID 85 (Y): CB 34.938 34.938 37.887 -2.949 RESID 85 (Y): H 8.543 8.543 8.284 0.259 RESID 86 (S): N 115.536 115.536 113.471 2.065 RESID 86 (S): HA 3.802 3.802 3.726 0.076 RESID 86 (S): C 174.709 174.709 176.267 -1.558 RESID 86 (S): CA 58.542 58.542 60.406 -1.864 RESID 86 (S): CB 59.243 59.243 63.367 -4.124 RESID 86 (S): H 8.422 8.422 8.233 0.189 RESID 87 (D): N 121.132 121.132 122.950 -1.818 RESID 87 (D): HA 4.349 4.349 4.250 0.099 RESID 87 (D): C 175.177 175.177 177.782 -2.605 RESID 87 (D): CA 53.769 53.769 56.660 -2.892 RESID 87 (D): CB 36.330 36.330 40.568 -4.237 RESID 87 (D): H 8.295 8.295 8.015 0.280 RESID 88 (Y): N 122.430 122.430 118.405 4.025 RESID 88 (Y): HA 4.116 4.116 4.080 0.036 RESID 88 (Y): C 174.772 174.772 177.067 -2.295 RESID 88 (Y): CA 58.542 58.542 60.450 -1.907 RESID 88 (Y): CB 35.128 35.128 38.410 -3.282 RESID 88 (Y): H 7.919 7.919 7.748 0.171 RESID 89 (V): N 118.321 118.321 119.257 -0.936 RESID 89 (V): HA 3.426 3.426 3.613 -0.187 RESID 89 (V): C 176.101 176.101 175.454 0.647 RESID 89 (V): CA 62.794 62.794 65.179 -2.385 RESID 89 (V): CB 27.851 27.851 32.067 -4.216 RESID 89 (V): H 8.121 8.121 7.939 0.182 RESID 90 (K): N 120.272 120.272 116.883 3.389 RESID 90 (K): HA 4.009 4.009 4.070 -0.061 RESID 90 (K): C 176.126 176.126 175.248 0.878 RESID 90 (K): CA 55.851 55.851 57.068 -1.217 RESID 90 (K): CB 28.610 28.610 30.909 -2.299 RESID 90 (K): H 7.708 7.708 8.130 -0.422 RESID 91 (R): N 119.904 119.904 119.625 0.279 RESID 91 (R): HA 4.028 4.028 4.362 -0.334 RESID 91 (R): C 175.544 175.544 174.936 0.608 RESID 91 (R): CA 55.186 55.186 56.348 -1.162 RESID 91 (R): CB 26.269 26.269 30.923 -4.654 RESID 91 (R): H 7.685 7.685 8.283 -0.598 RESID 92 (M): N 118.654 118.654 118.654 0.000 RESID 92 (M): HA 4.248 4.248 4.678 -0.430 RESID 92 (M): C 174.810 174.810 174.432 0.378 RESID 92 (M): CA 53.508 53.508 55.383 -1.875 RESID 92 (M): CB 26.016 26.016 35.665 -9.649 RESID 92 (M): H 7.790 7.790 7.785 0.005 RESID 93 (A): N 122.890 122.890 122.724 0.166 RESID 93 (A): HA 4.211 4.211 4.630 -0.419 RESID 93 (A): C 175.633 175.633 176.830 -1.197 RESID 93 (A): CA 49.922 49.922 52.298 -2.376 RESID 93 (A): CB 15.259 15.259 18.886 -3.627 RESID 93 (A): H 7.648 7.648 8.222 -0.574 RESID 94 (Q): N 119.315 119.315 120.197 -0.882 RESID 94 (Q): HA 4.199 4.199 4.103 0.096 RESID 94 (Q): C 173.676 173.676 175.360 -1.684 RESID 94 (Q): CA 53.364 53.364 56.933 -3.569 RESID 94 (Q): CB 25.890 25.890 28.473 -2.583 RESID 94 (Q): H 7.887 7.887 8.509 -0.622 RESID 95 (D): N 121.546 121.546 121.634 -0.088 RESID 95 (D): HA 4.560 4.560 4.394 0.166 RESID 95 (D): CA 51.484 51.484 54.260 -2.776 RESID 95 (D): CB 37.722 37.722 39.715 -1.993 RESID 95 (D): H 8.199 8.199 8.397 -0.198 RESID 96 (A): N 125.033 125.033 120.353 4.680 RESID 96 (A): HA 4.255 4.255 4.089 0.166 RESID 96 (A): C 175.645 175.645 178.259 -2.614 RESID 96 (A): CA 49.777 49.777 52.101 -2.324 RESID 96 (A): CB 15.576 15.576 18.198 -2.622 RESID 96 (A): H 8.062 8.062 8.321 -0.259 RESID 97 (G): N 108.048 108.048 109.510 -1.462 RESID 97 (G): C 171.418 171.418 175.780 -4.362 RESID 97 (G): CA 42.140 42.140 46.266 -4.126 RESID 97 (G): H 8.196 8.196 8.706 -0.510 RESID 98 (E): N 121.445 121.445 120.162 1.283 RESID 98 (E): HA 4.265 4.265 4.097 0.168 RESID 98 (E): C 172.987 172.987 177.663 -4.676 RESID 98 (E): CA 53.277 53.277 58.053 -4.776 RESID 98 (E): CB 26.396 26.396 29.897 -3.501 RESID 98 (E): H 8.086 8.086 8.406 -0.320 N HA C CA CB H RESID 3 (A): 0.132 ----- -0.934 -2.394 -4.473 -0.060 RESID 4 (N): -0.655 0.292 -1.761 -3.367 -2.933 0.020 RESID 5 (R): 0.820 0.232 -1.916 -3.961 -2.740 -0.488 RESID 6 (R): 0.647 -0.167 -0.776 -4.872 -3.584 -0.549 RESID 7 (W): -5.500 -0.411 -2.135 -2.401 -4.193 -0.489 RESID 8 (W): -6.521 -0.121 -2.712 -2.679 -4.826 -1.115 RESID 9 (V): -0.775 -0.259 -3.268 -4.098 -3.070 -0.860 RESID 11 (P): ----- ----- ----- -1.713 -3.368 ----- RESID 12 (D): 0.712 0.009 -2.009 -3.933 -5.011 -0.412 RESID 13 (D): 2.427 -0.039 -1.397 -3.413 -4.218 -0.070 RESID 14 (E): 1.715 -0.306 -1.588 -2.606 -4.483 0.169 RESID 15 (D): 0.345 0.179 -1.660 -2.881 -3.181 0.032 RESID 16 (C): -2.256 0.026 ----- -3.723 -3.671 -0.370 RESID 17 (V): 4.454 -0.453 -1.596 -1.180 -4.021 0.629 RESID 18 (S): 3.336 -0.277 ----- -0.260 -4.422 0.623 RESID 19 (E): 0.704 -0.018 -2.883 -3.867 -4.168 -1.148 RESID 20 (K): -0.356 -0.090 -5.416 -3.598 -3.064 -0.042 RESID 21 (L): -1.544 -0.022 ----- -3.434 -2.761 0.102 RESID 22 (L): 0.637 0.135 ----- -3.991 -3.074 0.002 RESID 23 (R): 1.350 -0.083 -2.571 -1.835 -3.950 -0.029 RESID 24 (K): 1.826 0.059 -1.981 -3.352 -3.509 -0.104 RESID 25 (T): -1.772 -0.156 -2.070 -2.311 -3.827 0.090 RESID 26 (R): -3.093 -0.292 -0.143 -1.361 -4.598 -0.359 RESID 27 (E): -1.585 -0.446 -1.481 -2.966 -4.077 -0.741 RESID 28 (S): -0.510 -0.210 -1.747 -2.831 -3.465 -0.293 RESID 29 (P): ----- -0.130 ----- -2.253 -3.027 ----- RESID 30 (L): -2.127 -0.384 ----- -4.003 -2.683 -0.089 RESID 31 (V): -3.998 0.396 -3.741 -10.829 -0.836 -0.887 RESID 32 (P): ----- 0.223 ----- -5.893 -3.476 ----- RESID 33 (I): 2.248 0.251 -4.909 -5.179 -3.416 0.490 RESID 34 (G): 3.820 ----- -3.084 -3.959 ----- -0.227 RESID 35 (L): -0.999 0.353 -3.566 -3.396 -2.468 -0.154 RESID 36 (G): 0.869 ----- -3.454 -2.999 ----- -0.342 RESID 37 (G): 0.530 ----- -2.505 -2.631 ----- -0.061 RESID 38 (C): -1.266 0.045 -2.209 -3.623 -4.541 0.175 RESID 39 (L): -0.067 0.250 -3.661 -3.819 -3.731 -0.238 RESID 40 (V): -0.107 0.024 -3.272 -1.925 -2.842 -0.370 RESID 41 (V): -0.920 0.095 -1.906 -3.794 -2.996 -0.379 RESID 42 (A): 0.226 0.295 -2.203 -3.138 -2.908 -0.295 RESID 43 (A): -1.807 0.038 -3.055 -2.701 -2.980 0.700 RESID 44 (Y): -0.375 0.167 -3.384 -2.807 -3.223 -0.005 RESID 45 (R): 0.346 -0.093 -2.426 -3.388 -3.832 -0.162 RESID 46 (I): -0.363 -0.034 -3.541 -2.840 -2.843 -0.442 RESID 47 (Y): 2.028 -0.124 -2.662 -3.083 -3.265 -0.084 RESID 48 (R): -0.348 -0.391 -1.868 -4.476 -4.654 -0.130 RESID 49 (L): 1.690 -0.007 -1.523 -3.682 -3.792 -0.339 RESID 50 (R): -0.599 0.001 -1.531 -3.454 -4.278 -0.269 RESID 51 (S): 0.181 0.028 -1.363 -2.938 -3.570 -0.543 RESID 52 (R): 0.076 -0.216 -1.878 -3.311 -5.080 -0.588 RESID 53 (G): 2.863 ----- -2.066 -1.790 ----- -0.021 RESID 54 (S): 2.924 0.265 -1.514 -3.518 -3.421 -0.188 RESID 55 (T): 0.350 0.341 -1.821 -3.157 -2.153 -0.164 RESID 56 (K): 2.100 0.118 -1.042 -3.457 -3.388 -0.089 RESID 57 (M): 1.368 -0.277 -3.301 -3.722 -4.278 -0.455 RESID 58 (S): 2.312 0.121 -2.597 -4.139 -2.462 -0.430 RESID 59 (I): -0.907 -0.070 -2.190 -3.886 -3.159 -0.427 RESID 60 (H): 5.407 -0.621 -1.587 -1.821 -2.657 0.574 RESID 61 (L): 1.478 0.120 ----- -2.698 -2.912 0.037 RESID 62 (I): -5.456 -0.355 ----- -2.877 -5.229 -1.302 RESID 63 (H): 2.436 0.043 ----- -3.487 -5.489 -0.178 RESID 64 (T): -2.231 0.603 0.613 -4.384 -1.870 0.520 RESID 65 (R): 4.013 0.035 -1.681 -2.030 -3.910 0.420 RESID 66 (V): -3.698 0.156 -3.046 -3.504 -3.729 0.051 RESID 67 (A): 0.973 0.056 -3.947 -2.921 -3.037 -0.666 RESID 68 (A): -0.431 0.272 -1.311 -2.836 -3.149 -0.222 RESID 69 (Q): 0.030 0.353 -2.696 -3.689 -3.410 0.081 RESID 70 (A): 0.451 0.171 -2.383 -2.521 -2.869 0.136 RESID 71 (C): -1.758 0.008 -3.172 -1.044 -2.911 0.417 RESID 72 (A): -0.838 0.246 -1.445 -3.527 -3.346 -0.484 RESID 73 (V): -0.254 0.213 -2.581 -3.116 -2.570 -0.422 RESID 74 (G): 2.308 ----- -3.657 -2.804 ----- 0.826 RESID 75 (A): -2.025 0.206 -1.295 -2.410 -3.580 0.292 RESID 76 (I): 0.348 0.415 -1.700 -4.457 -3.404 -0.484 RESID 77 (M): 1.931 0.150 -3.266 -2.790 1.841 0.210 RESID 78 (L): 0.190 0.020 -2.444 -3.975 -3.901 0.182 RESID 79 (G): -0.541 ----- -2.002 -3.347 ----- -0.160 RESID 80 (A): 0.483 0.312 -2.046 -2.997 -3.813 -0.065 RESID 81 (V): -1.055 0.113 -3.208 -2.836 -3.307 -0.008 RESID 82 (Y): 2.399 0.134 -2.476 -3.392 -3.480 -0.104 RESID 83 (T): 2.565 0.477 ----- -2.620 -3.228 0.004 RESID 84 (M): 0.282 ----- -1.783 -2.147 -3.007 -0.195 RESID 85 (Y): 0.832 0.182 -3.429 -2.542 -2.949 0.259 RESID 86 (S): 2.065 0.076 -1.558 -1.864 -4.124 0.189 RESID 87 (D): -1.818 0.099 -2.605 -2.892 -4.237 0.280 RESID 88 (Y): 4.025 0.036 -2.295 -1.907 -3.282 0.171 RESID 89 (V): -0.936 -0.187 0.647 -2.385 -4.216 0.182 RESID 90 (K): 3.389 -0.061 0.878 -1.217 -2.299 -0.422 RESID 91 (R): 0.279 -0.334 0.608 -1.162 -4.654 -0.598 RESID 92 (M): 0.000 -0.430 0.378 -1.875 -9.649 0.005 RESID 93 (A): 0.166 -0.419 -1.197 -2.376 -3.627 -0.574 RESID 94 (Q): -0.882 0.096 -1.684 -3.569 -2.583 -0.622 RESID 95 (D): -0.088 0.166 ----- -2.776 -1.993 -0.198 RESID 96 (A): 4.680 0.166 -2.614 -2.324 -2.622 -0.259 RESID 97 (G): -1.462 ----- -4.362 -4.126 ----- -0.510 RESID 98 (E): 1.283 0.168 -4.676 -4.776 -3.501 -0.320 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 93 Average Difference: -0.236 +/- 2.146 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 100 Average Difference: -0.047 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 2.501 ppm Count: 83 Average Difference: 2.197 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 3.361 ppm Count: 96 Average Difference: 3.128 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 3.683 ppm Count: 89 Average Difference: 3.492 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 93 Average Difference: 0.156 +/- 0.395 ppm