For BMRB entry 19489: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 122.480 5.488 RESID 2 (A): HA 4.491 4.491 4.497 -0.006 RESID 2 (A): CA 52.320 52.320 51.733 0.586 RESID 2 (A): CB 18.810 18.810 20.306 -1.496 RESID 2 (A): H 8.793 8.793 7.971 0.822 RESID 3 (K): N 120.234 120.234 121.184 -0.950 RESID 3 (K): HA 4.395 4.395 4.156 0.239 RESID 3 (K): CA 56.913 56.913 56.682 0.231 RESID 3 (K): CB 32.120 32.120 31.098 1.022 RESID 3 (K): H 8.623 8.623 8.440 0.183 RESID 4 (V): N 119.633 119.633 124.001 -4.368 RESID 4 (V): HA 3.893 3.893 3.510 0.383 RESID 4 (V): CA 64.480 64.480 66.573 -2.093 RESID 4 (V): CB 31.270 31.270 31.754 -0.484 RESID 4 (V): H 8.468 8.468 8.073 0.395 RESID 5 (E): N 119.289 119.289 118.035 1.254 RESID 5 (E): HA 4.425 4.425 4.220 0.205 RESID 5 (E): CA 57.770 57.770 59.012 -1.242 RESID 5 (E): CB 27.920 27.920 29.229 -1.309 RESID 5 (E): H 8.314 8.314 8.366 -0.052 RESID 6 (Q): N 119.030 119.030 117.098 1.932 RESID 6 (Q): HA 4.292 4.292 4.178 0.114 RESID 6 (Q): CA 57.435 57.435 58.551 -1.116 RESID 6 (Q): CB 28.374 28.374 28.989 -0.615 RESID 6 (Q): H 8.097 8.097 8.211 -0.114 RESID 7 (V): N 118.687 118.687 118.208 0.479 RESID 7 (V): HA 3.986 3.986 4.063 -0.077 RESID 7 (V): CA 63.619 63.619 64.101 -0.482 RESID 7 (V): CB 31.678 31.678 32.477 -0.799 RESID 7 (V): H 7.974 7.974 7.956 0.018 RESID 8 (L): N 120.406 120.406 118.274 2.132 RESID 8 (L): HA 4.352 4.352 4.310 0.042 RESID 8 (L): CA 55.480 55.480 56.652 -1.172 RESID 8 (L): CB 41.400 41.400 42.107 -0.707 RESID 8 (L): H 8.039 8.039 7.520 0.519 RESID 9 (S): N 114.418 114.418 114.529 -0.111 RESID 9 (S): HA 4.501 4.501 4.342 0.159 RESID 9 (S): CA 58.510 58.510 59.173 -0.663 RESID 9 (S): CB 63.210 63.210 61.482 1.728 RESID 9 (S): H 7.974 7.974 7.805 0.169 RESID 10 (L): N 122.211 122.211 120.858 1.353 RESID 10 (L): HA 4.444 4.444 4.464 -0.020 RESID 10 (L): CA 54.650 54.650 56.199 -1.549 RESID 10 (L): CB 42.170 42.170 42.354 -0.184 RESID 10 (L): H 7.946 7.946 8.339 -0.393 RESID 11 (E): N 119.398 119.398 119.408 -0.010 RESID 11 (E): HA 4.055 4.055 4.152 -0.097 RESID 11 (E): CA 54.010 54.010 58.359 -4.349 RESID 11 (E): CB 27.950 27.950 27.392 0.558 RESID 11 (E): H 8.077 8.077 8.690 -0.613 RESID 12 (P): HA 4.485 4.485 4.283 0.202 RESID 12 (P): CA 63.535 63.535 63.370 0.165 RESID 12 (P): CB 31.332 31.332 30.716 0.616 RESID 13 (Q): N 118.344 118.344 121.686 -3.342 RESID 13 (Q): HA 4.280 4.280 3.998 0.282 RESID 13 (Q): CA 56.209 56.209 56.812 -0.603 RESID 13 (Q): CB 28.230 28.230 28.811 -0.581 RESID 13 (Q): H 8.675 8.675 7.903 0.772 RESID 14 (H): N 117.141 117.141 119.905 -2.764 RESID 14 (H): HA 4.785 4.785 4.192 0.593 RESID 14 (H): CA 54.993 54.993 56.358 -1.365 RESID 14 (H): CB 28.608 28.608 29.115 -0.507 RESID 14 (H): H 8.284 8.284 7.720 0.564 RESID 15 (E): N 119.547 119.547 120.764 -1.217 RESID 15 (E): HA 4.421 4.421 3.888 0.533 RESID 15 (E): CA 55.900 55.900 56.999 -1.099 RESID 15 (E): CB 28.797 28.797 27.912 0.885 RESID 15 (E): H 8.344 8.344 8.651 -0.307 RESID 16 (L): N 122.211 122.211 115.109 7.102 RESID 16 (L): HA 4.421 4.421 4.672 -0.251 RESID 16 (L): CA 54.720 54.720 54.815 -0.095 RESID 16 (L): CB 41.845 41.845 42.807 -0.962 RESID 16 (L): H 8.258 8.258 7.704 0.554 RESID 17 (K): N 121.008 121.008 122.048 -1.040 RESID 17 (K): HA 4.409 4.409 3.870 0.539 RESID 17 (K): CA 55.570 55.570 60.049 -4.479 RESID 17 (K): CB 32.525 32.525 31.879 0.646 RESID 17 (K): H 8.092 8.092 8.752 -0.660 RESID 18 (F): N 119.805 119.805 115.569 4.236 RESID 18 (F): HA 4.737 4.737 4.517 0.220 RESID 18 (F): CA 57.265 57.265 59.332 -2.067 RESID 18 (F): CB 39.388 39.388 40.807 -1.419 RESID 18 (F): H 8.183 8.183 8.419 -0.236 RESID 19 (R): N 121.010 121.010 119.505 1.505 RESID 19 (R): HA 4.456 4.456 4.664 -0.208 RESID 19 (R): CA 55.810 55.810 54.840 0.970 RESID 19 (R): CB 30.613 30.613 32.839 -2.226 RESID 19 (R): H 8.283 8.283 8.025 0.258 RESID 20 (G): N 109.321 109.321 109.959 -0.638 RESID 20 (G): CA 44.890 44.890 43.866 1.024 RESID 20 (G): H 8.204 8.204 8.436 -0.232 RESID 21 (P): HA 4.544 4.544 4.389 0.155 RESID 21 (P): CA 63.530 63.530 62.870 0.660 RESID 21 (P): CB 31.254 31.254 32.477 -1.223 RESID 22 (F): N 118.773 118.773 121.257 -2.484 RESID 22 (F): HA 4.538 4.538 4.226 0.312 RESID 22 (F): CA 58.960 58.960 62.745 -3.785 RESID 22 (F): CB 38.618 38.618 38.794 -0.176 RESID 22 (F): H 8.505 8.505 8.956 -0.451 RESID 23 (T): N 112.672 112.672 114.540 -1.868 RESID 23 (T): HA 4.338 4.338 4.174 0.164 RESID 23 (T): CA 63.953 63.953 66.474 -2.521 RESID 23 (T): CB 68.510 68.510 68.032 0.478 RESID 23 (T): H 8.150 8.150 8.253 -0.103 RESID 24 (D): N 121.093 121.093 122.739 -1.646 RESID 24 (D): HA 4.668 4.668 4.464 0.204 RESID 24 (D): CA 54.893 54.893 57.657 -2.764 RESID 24 (D): CB 38.880 38.880 40.066 -1.186 RESID 24 (D): H 8.238 8.238 8.670 -0.432 RESID 25 (V): N 119.289 119.289 120.001 -0.712 RESID 25 (V): HA 4.044 4.044 3.790 0.254 RESID 25 (V): CA 63.830 63.830 65.787 -1.957 RESID 25 (V): CB 31.640 31.640 31.648 -0.008 RESID 25 (V): H 7.900 7.900 7.582 0.318 RESID 26 (V): N 119.547 119.547 117.050 2.497 RESID 26 (V): HA 4.016 4.016 3.842 0.174 RESID 26 (V): CA 63.230 63.230 66.638 -3.408 RESID 26 (V): CB 31.030 31.030 30.301 0.729 RESID 26 (V): H 7.903 7.903 7.460 0.443 RESID 27 (T): N 115.078 115.078 117.200 -2.122 RESID 27 (T): HA 4.409 4.409 4.134 0.275 RESID 27 (T): CA 63.564 63.564 67.025 -3.461 RESID 27 (T): CB 68.770 68.770 68.274 0.496 RESID 27 (T): H 8.012 8.012 8.786 -0.774 RESID 28 (T): N 113.016 113.016 117.574 -4.558 RESID 28 (T): HA 4.409 4.409 4.031 0.378 RESID 28 (T): CA 63.564 63.564 66.847 -3.283 RESID 28 (T): CB 68.770 68.770 68.537 0.233 RESID 28 (T): H 8.191 8.191 8.555 -0.364 RESID 29 (N): N 117.740 117.740 119.034 -1.294 RESID 29 (N): HA 4.421 4.421 4.549 -0.128 RESID 29 (N): CA 57.770 57.770 55.132 2.639 RESID 29 (N): CB 27.858 27.858 38.467 -10.609 RESID 29 (N): H 8.335 8.335 7.877 0.458 RESID 30 (L): N 118.687 118.687 119.714 -1.027 RESID 30 (L): HA 4.669 4.669 4.242 0.427 RESID 30 (L): CA 54.469 54.469 56.991 -2.522 RESID 30 (L): CB 38.620 38.620 42.075 -3.454 RESID 30 (L): H 8.140 8.140 8.313 -0.173 RESID 31 (K): N 119.719 119.719 120.255 -0.536 RESID 31 (K): HA 4.411 4.411 4.417 -0.006 RESID 31 (K): CA 55.655 55.655 54.888 0.767 RESID 31 (K): CB 31.670 31.670 30.927 0.743 RESID 31 (K): H 8.011 8.011 8.065 -0.054 RESID 32 (L): N 121.093 121.093 123.699 -2.606 RESID 32 (L): HA 4.414 4.414 4.399 0.015 RESID 32 (L): CA 54.505 54.505 53.635 0.870 RESID 32 (L): CB 42.180 42.180 39.427 2.753 RESID 32 (L): H 8.147 8.147 7.734 0.413 RESID 33 (G): N 107.946 107.946 108.170 -0.224 RESID 33 (G): CA 44.550 44.550 45.255 -0.705 RESID 33 (G): H 8.313 8.313 7.804 0.509 RESID 34 (N): N 119.031 119.031 122.771 -3.740 RESID 34 (N): HA 5.051 5.051 4.960 0.091 RESID 34 (N): CA 50.780 50.780 51.468 -0.688 RESID 34 (N): CB 38.530 38.530 39.081 -0.551 RESID 34 (N): H 8.354 8.354 8.490 -0.136 RESID 35 (P): HA 4.546 4.546 4.601 -0.055 RESID 35 (P): CA 63.530 63.530 62.374 1.155 RESID 35 (P): CB 31.417 31.417 32.041 -0.624 RESID 36 (T): N 111.899 111.899 111.365 0.534 RESID 36 (T): HA 4.362 4.362 4.810 -0.448 RESID 36 (T): CA 62.010 62.010 58.586 3.424 RESID 36 (T): CB 69.040 69.040 71.483 -2.443 RESID 36 (T): H 8.135 8.135 7.318 0.817 RESID 37 (D): N 121.265 121.265 121.239 0.026 RESID 37 (D): HA 4.738 4.738 4.792 -0.054 RESID 37 (D): CA 53.530 53.530 55.198 -1.668 RESID 37 (D): CB 39.380 39.380 41.961 -2.581 RESID 37 (D): H 8.170 8.170 8.706 -0.536 RESID 38 (R): N 120.320 120.320 118.037 2.283 RESID 38 (R): HA 4.350 4.350 4.656 -0.306 RESID 38 (R): CA 55.994 55.994 54.849 1.145 RESID 38 (R): CB 30.060 30.060 32.550 -2.490 RESID 38 (R): H 8.190 8.190 7.769 0.420 RESID 39 (N): N 118.859 118.859 114.758 4.101 RESID 39 (N): HA 4.785 4.785 4.405 0.380 RESID 39 (N): CA 53.114 53.114 53.798 -0.684 RESID 39 (N): CB 38.370 38.370 39.038 -0.668 RESID 39 (N): H 8.417 8.417 8.546 -0.129 RESID 40 (V): N 119.416 119.416 122.192 -2.776 RESID 40 (V): HA 4.177 4.177 4.378 -0.201 RESID 40 (V): CA 62.433 62.433 61.433 1.000 RESID 40 (V): CB 32.100 32.100 31.561 0.539 RESID 40 (V): H 8.037 8.037 8.338 -0.301 RESID 41 (C): N 121.046 121.046 125.348 -4.302 RESID 41 (C): HA 4.500 4.500 4.614 -0.114 RESID 41 (C): CA 58.621 58.621 58.757 -0.136 RESID 41 (C): CB 27.181 27.181 29.663 -2.482 RESID 41 (C): H 8.275 8.275 8.435 -0.161 RESID 42 (F): N 121.523 121.523 120.308 1.215 RESID 42 (F): HA 4.716 4.716 4.602 0.114 RESID 42 (F): CA 57.689 57.689 59.023 -1.334 RESID 42 (F): CB 39.134 39.134 41.617 -2.483 RESID 42 (F): H 8.255 8.255 8.488 -0.233 RESID 43 (K): N 121.953 121.953 117.341 4.612 RESID 43 (K): HA 4.424 4.424 4.688 -0.264 RESID 43 (K): CA 55.994 55.994 55.256 0.738 RESID 43 (K): CB 32.779 32.779 33.668 -0.889 RESID 43 (K): H 8.177 8.177 7.485 0.692 RESID 44 (V): N 120.578 120.578 119.401 1.177 RESID 44 (V): HA 4.177 4.177 4.274 -0.097 RESID 44 (V): CA 62.264 62.264 62.272 -0.008 RESID 44 (V): CB 32.186 32.186 34.052 -1.866 RESID 44 (V): H 8.118 8.118 8.563 -0.445 RESID 45 (K): N 124.187 124.187 115.550 8.637 RESID 45 (K): HA 4.476 4.476 4.350 0.126 RESID 45 (K): CA 56.164 56.164 57.054 -0.890 RESID 45 (K): CB 32.520 32.520 32.433 0.087 RESID 45 (K): H 8.404 8.404 7.526 0.878 RESID 46 (T): N 114.649 114.649 114.433 0.216 RESID 46 (T): HA 4.491 4.491 4.285 0.206 RESID 46 (T): CA 61.247 61.247 63.281 -2.034 RESID 46 (T): CB 69.381 69.381 69.197 0.184 RESID 46 (T): H 8.135 8.135 7.958 0.177 RESID 47 (T): N 116.109 116.109 113.426 2.683 RESID 47 (T): HA 4.436 4.436 4.588 -0.152 RESID 47 (T): CA 61.240 61.240 59.796 1.444 RESID 47 (T): CB 69.384 69.384 70.430 -1.046 RESID 47 (T): H 8.110 8.110 8.278 -0.168 RESID 48 (A): N 127.109 127.109 123.412 3.697 RESID 48 (A): HA 4.668 4.668 4.747 -0.079 RESID 48 (A): CA 50.400 50.400 49.484 0.916 RESID 48 (A): CB 17.610 17.610 18.978 -1.368 RESID 48 (A): H 8.303 8.303 8.322 -0.019 RESID 52 (Y): HA 4.678 4.678 4.571 0.107 RESID 52 (Y): CA 58.343 58.343 57.968 0.376 RESID 52 (Y): CB 38.710 38.710 39.749 -1.039 RESID 53 (C): N 119.633 119.633 119.170 0.463 RESID 53 (C): HA 4.641 4.641 4.338 0.303 RESID 53 (C): CA 57.858 57.858 58.175 -0.317 RESID 53 (C): CB 27.696 27.696 28.164 -0.468 RESID 53 (C): H 8.229 8.229 7.858 0.371 RESID 54 (V): N 121.265 121.265 124.526 -3.261 RESID 54 (V): HA 4.231 4.231 4.001 0.230 RESID 54 (V): CA 62.179 62.179 63.582 -1.403 RESID 54 (V): CB 32.186 32.186 31.625 0.561 RESID 54 (V): H 8.225 8.225 8.473 -0.248 RESID 55 (R): N 123.330 123.330 127.089 -3.759 RESID 55 (R): HA 4.491 4.491 4.286 0.205 RESID 55 (R): CA 55.486 55.486 57.100 -1.614 RESID 55 (R): CB 30.492 30.492 30.877 -0.385 RESID 55 (R): H 8.430 8.430 8.460 -0.030 RESID 56 (S): N 116.367 116.367 111.437 4.930 RESID 56 (S): HA 4.518 4.518 4.243 0.275 RESID 56 (S): CA 57.943 57.943 58.671 -0.728 RESID 56 (S): CB 63.619 63.619 61.936 1.683 RESID 56 (S): H 8.357 8.357 8.441 -0.084 RESID 57 (N): N 120.578 120.578 116.730 3.848 RESID 57 (N): HA 4.846 4.846 4.550 0.296 RESID 57 (N): CA 52.760 52.760 55.164 -2.404 RESID 57 (N): CB 38.534 38.534 38.626 -0.092 RESID 57 (N): H 8.547 8.547 8.289 0.258 RESID 58 (S): N 115.508 115.508 113.519 1.989 RESID 58 (S): HA 4.505 4.505 4.362 0.143 RESID 58 (S): CA 58.620 58.620 59.275 -0.655 RESID 58 (S): CB 63.365 63.365 62.982 0.383 RESID 58 (S): H 8.326 8.326 8.037 0.289 RESID 59 (G): N 110.610 110.610 107.882 2.728 RESID 59 (G): CA 45.230 45.230 45.134 0.096 RESID 59 (G): H 8.469 8.469 8.268 0.201 RESID 60 (I): N 120.062 120.062 121.594 -1.532 RESID 60 (I): HA 4.186 4.186 4.323 -0.137 RESID 60 (I): CA 62.010 62.010 58.015 3.995 RESID 60 (I): CB 38.200 38.200 34.887 3.313 RESID 60 (I): H 8.198 8.198 7.769 0.429 RESID 61 (I): N 120.836 120.836 125.372 -4.536 RESID 61 (I): HA 4.177 4.177 3.845 0.332 RESID 61 (I): CA 61.162 61.162 63.983 -2.821 RESID 61 (I): CB 38.117 38.117 37.674 0.443 RESID 61 (I): H 8.046 8.046 8.147 -0.101 RESID 62 (D): N 121.867 121.867 118.640 3.227 RESID 62 (D): HA 4.709 4.709 4.404 0.305 RESID 62 (D): CA 61.247 61.247 56.664 4.583 RESID 62 (D): CB 39.049 39.049 40.414 -1.365 RESID 62 (D): H 8.351 8.351 8.516 -0.165 RESID 63 (A): N 123.757 123.757 123.183 0.574 RESID 63 (A): HA 4.341 4.341 4.865 -0.524 RESID 63 (A): CA 52.944 52.944 53.089 -0.145 RESID 63 (A): CB 18.460 18.460 19.698 -1.238 RESID 63 (A): H 8.255 8.255 8.314 -0.059 RESID 64 (G): N 128.656 128.656 106.259 22.397 RESID 64 (G): CA 45.400 45.400 44.498 0.902 RESID 64 (G): H 8.445 8.445 7.838 0.607 RESID 65 (A): N 122.297 122.297 124.226 -1.929 RESID 65 (A): HA 4.436 4.436 4.335 0.101 RESID 65 (A): CA 52.350 52.350 52.605 -0.255 RESID 65 (A): CB 18.880 18.880 20.353 -1.473 RESID 65 (A): H 8.028 8.028 7.450 0.578 RESID 66 (S): N 113.618 113.618 114.443 -0.825 RESID 66 (S): HA 4.573 4.573 4.271 0.302 RESID 66 (S): CA 58.234 58.234 59.745 -1.511 RESID 66 (S): CB 63.590 63.590 62.583 1.007 RESID 66 (S): H 8.182 8.182 8.123 0.059 RESID 67 (I): N 120.836 120.836 119.277 1.559 RESID 67 (I): HA 4.272 4.272 3.870 0.402 RESID 67 (I): CA 60.560 60.560 63.055 -2.495 RESID 67 (I): CB 38.370 38.370 38.323 0.047 RESID 67 (I): H 7.965 7.965 7.746 0.219 RESID 68 (N): N 122.812 122.812 115.039 7.773 RESID 68 (N): HA 4.942 4.942 4.578 0.364 RESID 68 (N): CA 52.260 52.260 53.831 -1.571 RESID 68 (N): CB 38.200 38.200 38.456 -0.256 RESID 68 (N): H 8.361 8.361 7.534 0.827 RESID 69 (V): N 120.922 120.922 117.477 3.445 RESID 69 (V): HA 4.013 4.013 4.045 -0.032 RESID 69 (V): CA 63.780 63.780 64.465 -0.685 RESID 69 (V): CB 31.586 31.586 31.718 -0.132 RESID 69 (V): H 8.522 8.522 8.188 0.334 RESID 70 (S): N 116.281 116.281 115.191 1.090 RESID 70 (S): HA 4.300 4.300 4.165 0.135 RESID 70 (S): H 8.426 8.426 7.905 0.521 RESID 71 (V): N 119.763 119.763 115.695 4.068 RESID 71 (V): HA 4.091 4.091 3.757 0.334 RESID 71 (V): H 7.721 7.721 7.231 0.490 RESID 74 (Q): N 121.437 121.437 115.746 5.691 RESID 74 (Q): HA 4.723 4.723 4.300 0.423 RESID 74 (Q): H 8.172 8.172 7.557 0.615 RESID 75 (P): HA 4.395 4.395 4.212 0.183 RESID 75 (P): CA 63.530 63.530 63.937 -0.407 RESID 75 (P): CB 31.593 31.593 31.577 0.016 RESID 76 (F): N 115.508 115.508 113.472 2.036 RESID 76 (F): HA 4.655 4.655 4.787 -0.132 RESID 76 (F): CA 57.000 57.000 58.649 -1.649 RESID 76 (F): CB 38.788 38.788 38.925 -0.137 RESID 76 (F): H 7.845 7.845 6.693 1.152 RESID 77 (D): N 118.687 118.687 115.551 3.136 RESID 77 (D): HA 4.746 4.746 4.261 0.485 RESID 77 (D): CA 52.690 52.690 54.866 -2.176 RESID 77 (D): CB 38.449 38.449 39.081 -0.632 RESID 77 (D): H 8.127 8.127 8.307 -0.180 RESID 78 (Y): N 120.320 120.320 112.285 8.035 RESID 78 (Y): HA 4.600 4.600 4.558 0.042 RESID 78 (Y): CA 57.260 57.260 57.499 -0.239 RESID 78 (Y): CB 38.710 38.710 38.004 0.706 RESID 78 (Y): H 7.882 7.882 8.424 -0.542 RESID 79 (D): N 122.898 122.898 121.269 1.629 RESID 79 (D): HA 4.956 4.956 4.189 0.767 RESID 79 (D): CA 50.390 50.390 57.779 -7.389 RESID 79 (D): CB 40.250 40.250 38.923 1.327 RESID 79 (D): H 8.211 8.211 8.226 -0.015 RESID 80 (P): HA 4.397 4.397 4.553 -0.155 RESID 80 (P): CA 63.443 63.443 62.688 0.755 RESID 80 (P): CB 31.500 31.500 30.229 1.271 RESID 81 (N): N 116.711 116.711 119.003 -2.292 RESID 81 (N): HA 4.751 4.751 4.750 0.001 RESID 81 (N): CA 53.198 53.198 53.779 -0.580 RESID 81 (N): CB 38.280 38.280 39.190 -0.910 RESID 81 (N): H 8.413 8.413 8.317 0.096 RESID 82 (E): N 120.234 120.234 120.298 -0.064 RESID 82 (E): HA 4.313 4.313 4.229 0.084 RESID 82 (E): CA 56.326 56.326 58.371 -2.045 RESID 82 (E): CB 28.450 28.450 29.549 -1.099 RESID 82 (E): H 7.957 7.957 8.863 -0.906 RESID 83 (K): N 120.836 120.836 120.554 0.282 RESID 83 (K): HA 4.371 4.371 4.267 0.104 RESID 83 (K): CA 56.450 56.450 58.386 -1.936 RESID 83 (K): CB 32.010 32.010 32.072 -0.062 RESID 83 (K): H 8.251 8.251 8.299 -0.048 RESID 84 (S): N 115.078 115.078 112.673 2.405 RESID 84 (S): HA 4.477 4.477 4.385 0.092 RESID 84 (S): CA 58.256 58.256 59.070 -0.814 RESID 84 (S): CB 63.230 63.230 63.367 -0.137 RESID 84 (S): H 8.143 8.143 7.879 0.264 RESID 85 (K): N 122.125 122.125 121.317 0.808 RESID 85 (K): HA 4.341 4.341 3.843 0.498 RESID 85 (K): CA 56.164 56.164 57.120 -0.955 RESID 85 (K): CB 32.270 32.270 31.485 0.785 RESID 85 (K): H 8.155 8.155 7.447 0.708 RESID 86 (H): N 118.172 118.172 122.935 -4.763 RESID 86 (H): HA 4.737 4.737 4.523 0.214 RESID 86 (H): CA 54.970 54.970 55.761 -0.791 RESID 86 (H): CB 28.530 28.530 32.471 -3.941 RESID 86 (H): H 8.341 8.341 8.348 -0.007 RESID 87 (K): N 122.125 122.125 119.501 2.624 RESID 87 (K): HA 4.338 4.338 4.300 0.038 RESID 87 (K): CA 56.503 56.503 55.971 0.532 RESID 87 (K): CB 32.690 32.690 34.126 -1.436 RESID 87 (K): H 8.334 8.334 8.279 0.055 RESID 88 (F): N 120.578 120.578 122.015 -1.437 RESID 88 (F): HA 4.696 4.696 4.592 0.104 RESID 88 (F): CA 57.682 57.682 61.268 -3.586 RESID 88 (F): CB 39.040 39.040 39.936 -0.896 RESID 88 (F): H 8.411 8.411 9.108 -0.697 RESID 89 (M): N 121.867 121.867 117.225 4.642 RESID 89 (M): HA 4.527 4.527 4.326 0.201 RESID 89 (M): CA 55.394 55.394 58.383 -2.989 RESID 89 (M): CB 32.600 32.600 32.688 -0.088 RESID 89 (M): H 8.343 8.343 8.204 0.139 RESID 90 (V): N 120.148 120.148 118.351 1.797 RESID 90 (V): HA 4.026 4.026 3.797 0.229 RESID 90 (V): CA 63.535 63.535 64.675 -1.140 RESID 90 (V): CB 31.840 31.840 31.013 0.827 RESID 90 (V): H 8.245 8.245 7.917 0.328 RESID 91 (Q): N 120.234 120.234 119.457 0.777 RESID 91 (Q): HA 4.272 4.272 3.836 0.436 RESID 91 (Q): CA 57.000 57.000 58.596 -1.597 RESID 91 (Q): CB 28.450 28.450 27.960 0.490 RESID 91 (Q): H 8.598 8.598 7.927 0.671 RESID 92 (S): N 114.305 114.305 114.193 0.112 RESID 92 (S): HA 4.465 4.465 4.367 0.098 RESID 92 (S): CA 58.960 58.960 60.986 -2.026 RESID 92 (S): CB 63.196 63.196 62.936 0.260 RESID 92 (S): H 8.051 8.051 7.789 0.262 RESID 93 (M): N 120.148 120.148 119.562 0.586 RESID 93 (M): HA 4.341 4.341 4.178 0.163 RESID 93 (M): CA 56.157 56.157 58.046 -1.889 RESID 93 (M): CB 32.680 32.680 32.769 -0.089 RESID 93 (M): H 8.031 8.031 7.501 0.530 RESID 94 (F): N 116.281 116.281 118.500 -2.219 RESID 94 (F): HA 4.778 4.778 3.990 0.788 RESID 94 (F): CA 56.418 56.418 59.987 -3.569 RESID 94 (F): CB 39.550 39.550 39.070 0.480 RESID 94 (F): H 7.758 7.758 8.186 -0.428 RESID 95 (A): N 124.703 124.703 119.407 5.296 RESID 95 (A): HA 4.715 4.715 3.906 0.809 RESID 95 (A): CA 50.063 50.063 51.659 -1.596 RESID 95 (A): CB 18.030 18.030 17.092 0.938 RESID 95 (A): H 8.110 8.110 7.095 1.015 RESID 96 (P): HA 4.600 4.600 4.181 0.419 RESID 96 (P): CA 63.443 63.443 63.755 -0.312 RESID 96 (P): CB 31.330 31.330 31.070 0.260 RESID 97 (T): N 111.126 111.126 115.592 -4.466 RESID 97 (T): HA 4.385 4.385 3.933 0.452 RESID 97 (T): CA 62.010 62.010 65.832 -3.822 RESID 97 (T): CB 68.957 68.957 68.817 0.140 RESID 97 (T): H 8.033 8.033 8.508 -0.475 RESID 98 (D): N 120.836 120.836 119.417 1.419 RESID 98 (D): HA 4.821 4.821 4.566 0.255 RESID 98 (D): CA 53.790 53.790 57.111 -3.321 RESID 98 (D): CB 38.710 38.710 39.734 -1.024 RESID 98 (D): H 8.306 8.306 8.398 -0.092 RESID 99 (T): N 113.703 113.703 115.482 -1.779 RESID 99 (T): HA 4.259 4.259 3.995 0.264 RESID 99 (T): CA 63.450 63.450 66.521 -3.071 RESID 99 (T): CB 68.450 68.450 68.616 -0.166 RESID 99 (T): H 8.224 8.224 7.618 0.606 RESID 100 (S): N 117.828 117.828 116.451 1.377 RESID 100 (S): HA 4.444 4.444 4.292 0.152 RESID 100 (S): CA 59.960 59.960 61.332 -1.372 RESID 100 (S): CB 62.680 62.680 62.527 0.153 RESID 100 (S): H 8.345 8.345 7.779 0.566 RESID 101 (D): N 121.609 121.609 122.997 -1.388 RESID 101 (D): HA 4.715 4.715 4.502 0.213 RESID 101 (D): CA 54.880 54.880 56.044 -1.164 RESID 101 (D): CB 38.195 38.195 40.695 -2.500 RESID 101 (D): H 8.395 8.395 7.440 0.955 RESID 102 (M): N 118.859 118.859 118.912 -0.053 RESID 102 (M): HA 4.313 4.313 4.059 0.254 RESID 102 (M): CA 57.680 57.680 59.902 -2.222 RESID 102 (M): CB 32.020 32.020 32.639 -0.619 RESID 102 (M): H 8.248 8.248 7.836 0.412 RESID 103 (E): N 118.086 118.086 118.270 -0.184 RESID 103 (E): HA 4.150 4.150 4.122 0.028 RESID 103 (E): CA 58.359 58.359 58.889 -0.530 RESID 103 (E): CB 27.519 27.519 29.736 -2.217 RESID 103 (E): H 8.282 8.282 8.179 0.103 RESID 104 (A): N 121.093 121.093 122.145 -1.052 RESID 104 (A): HA 4.231 4.231 4.209 0.022 RESID 104 (A): CA 54.215 54.215 54.583 -0.368 RESID 104 (A): CB 17.868 17.868 18.251 -0.383 RESID 104 (A): H 7.903 7.903 7.462 0.441 RESID 105 (V): N 116.969 116.969 119.173 -2.204 RESID 105 (V): HA 3.880 3.880 3.818 0.062 RESID 105 (V): CA 64.970 64.970 67.297 -2.327 RESID 105 (V): CB 31.085 31.085 31.966 -0.881 RESID 105 (V): H 7.760 7.760 8.371 -0.611 RESID 106 (W): N 119.633 119.633 116.815 2.818 RESID 106 (W): HA 4.546 4.546 4.580 -0.034 RESID 106 (W): CA 58.960 58.960 59.116 -0.156 RESID 106 (W): CB 29.306 29.306 29.698 -0.392 RESID 106 (W): H 7.970 7.970 7.930 0.040 RESID 107 (K): N 115.938 115.938 117.656 -1.718 RESID 107 (K): HA 4.044 4.044 4.247 -0.203 RESID 107 (K): CA 58.020 58.020 58.310 -0.290 RESID 107 (K): CB 32.179 32.179 32.529 -0.350 RESID 107 (K): H 7.954 7.954 7.579 0.375 RESID 108 (E): N 116.195 116.195 115.640 0.555 RESID 108 (E): HA 4.397 4.397 4.356 0.041 RESID 108 (E): CA 55.570 55.570 55.792 -0.222 RESID 108 (E): CB 28.459 28.459 30.945 -2.486 RESID 108 (E): H 7.739 7.739 8.235 -0.496 RESID 109 (A): N 122.554 122.554 121.290 1.264 RESID 109 (A): HA 4.300 4.300 4.122 0.178 RESID 109 (A): CA 52.259 52.259 52.722 -0.463 RESID 109 (A): CB 18.751 18.751 17.338 1.413 RESID 109 (A): H 7.820 7.820 7.569 0.251 RESID 110 (K): N 118.430 118.430 121.315 -2.885 RESID 110 (K): HA 4.559 4.559 3.905 0.654 RESID 110 (K): CA 53.876 53.876 60.327 -6.451 RESID 110 (K): CB 31.678 31.678 30.310 1.368 RESID 110 (K): H 7.953 7.953 8.390 -0.437 RESID 111 (P): HA 4.292 4.292 4.180 0.112 RESID 111 (P): CA 64.121 64.121 66.373 -2.252 RESID 111 (P): CB 31.332 31.332 31.181 0.151 RESID 112 (E): N 117.313 117.313 116.286 1.027 RESID 112 (E): HA 4.177 4.177 4.053 0.124 RESID 112 (E): CA 57.597 57.597 58.979 -1.382 RESID 112 (E): CB 27.950 27.950 29.094 -1.144 RESID 112 (E): H 8.883 8.883 7.765 1.118 RESID 113 (D): N 118.516 118.516 121.098 -2.582 RESID 113 (D): HA 4.668 4.668 4.415 0.253 RESID 113 (D): CA 53.950 53.950 57.983 -4.033 RESID 113 (D): CB 38.957 38.957 40.566 -1.609 RESID 113 (D): H 8.136 8.136 7.439 0.697 RESID 114 (L): N 119.719 119.719 121.181 -1.462 RESID 114 (L): HA 4.288 4.288 4.126 0.162 RESID 114 (L): CA 56.079 56.079 58.455 -2.376 RESID 114 (L): CB 41.591 41.591 42.184 -0.593 RESID 114 (L): H 8.006 8.006 8.529 -0.523 RESID 115 (M): N 116.625 116.625 117.703 -1.078 RESID 115 (M): HA 4.385 4.385 4.131 0.254 RESID 115 (M): CA 56.410 56.410 59.620 -3.209 RESID 115 (M): CB 31.848 31.848 32.329 -0.481 RESID 115 (M): H 8.063 8.063 7.571 0.492 RESID 116 (D): N 118.258 118.258 119.943 -1.685 RESID 116 (D): HA 4.762 4.762 4.500 0.262 RESID 116 (D): CA 58.450 58.450 57.743 0.707 RESID 116 (D): CB 38.880 38.880 41.028 -2.148 RESID 116 (D): H 8.063 8.063 8.306 -0.243 RESID 117 (S): N 112.500 112.500 116.826 -4.326 RESID 117 (S): HA 4.218 4.218 4.234 -0.016 RESID 117 (S): CA 63.110 63.110 62.709 0.401 RESID 117 (S): CB 68.788 68.788 63.223 5.565 RESID 117 (S): H 8.225 8.225 8.817 -0.592 RESID 118 (K): N 122.382 122.382 122.183 0.199 RESID 118 (K): HA 4.350 4.350 4.107 0.243 RESID 118 (K): CA 58.197 58.197 59.108 -0.912 RESID 118 (K): CB 31.840 31.840 32.342 -0.502 RESID 118 (K): H 8.738 8.738 7.705 1.033 RESID 119 (L): N 117.828 117.828 120.404 -2.576 RESID 119 (L): HA 4.186 4.186 4.082 0.104 RESID 119 (L): CA 56.834 56.834 58.103 -1.269 RESID 119 (L): CB 41.070 41.070 42.104 -1.034 RESID 119 (L): H 8.223 8.223 7.751 0.472 RESID 120 (R): N 119.031 119.031 119.685 -0.654 RESID 120 (R): HA 4.091 4.091 4.229 -0.138 RESID 120 (R): CA 59.546 59.546 59.132 0.414 RESID 120 (R): CB 29.120 29.120 29.720 -0.600 RESID 120 (R): H 8.099 8.099 8.535 -0.436 RESID 121 (C): N 116.539 116.539 117.947 -1.408 RESID 121 (C): HA 4.395 4.395 4.227 0.168 RESID 121 (C): CA 61.417 61.417 64.133 -2.716 RESID 121 (C): CB 26.250 26.250 26.728 -0.478 RESID 121 (C): H 7.970 7.970 8.639 -0.669 RESID 122 (V): N 119.891 119.891 120.527 -0.636 RESID 122 (V): HA 3.762 3.762 3.799 -0.037 RESID 122 (V): CA 65.900 65.900 65.619 0.281 RESID 122 (V): CB 30.910 30.910 31.646 -0.736 RESID 122 (V): H 7.809 7.809 7.466 0.343 RESID 123 (F): N 119.203 119.203 118.805 0.398 RESID 123 (F): HA 4.293 4.293 4.295 -0.002 RESID 123 (F): CA 60.993 60.993 60.148 0.845 RESID 123 (F): CB 38.202 38.202 39.425 -1.223 RESID 123 (F): H 8.104 8.104 7.959 0.145 RESID 124 (E): N 117.570 117.570 117.900 -0.330 RESID 124 (E): HA 4.054 4.054 4.256 -0.202 RESID 124 (E): CA 58.620 58.620 57.958 0.662 RESID 124 (E): CB 27.950 27.950 30.604 -2.654 RESID 124 (E): H 8.394 8.394 8.308 0.086 N HA C CA CB H RESID 3 (K): -0.950 0.239 ----- 0.231 1.022 0.183 RESID 4 (V): -4.368 0.383 ----- -2.093 -0.484 0.395 RESID 5 (E): 1.254 0.205 ----- -1.242 -1.309 -0.052 RESID 6 (Q): 1.932 0.114 ----- -1.116 -0.615 -0.114 RESID 7 (V): 0.479 -0.077 ----- -0.482 -0.799 0.018 RESID 8 (L): 2.132 0.042 ----- -1.172 -0.707 0.519 RESID 9 (S): -0.111 0.159 ----- -0.663 1.728 0.169 RESID 10 (L): 1.353 -0.020 ----- -1.549 -0.184 -0.393 RESID 11 (E): -0.010 -0.097 ----- -4.349 0.558 -0.613 RESID 12 (P): ----- 0.202 ----- 0.165 0.616 ----- RESID 13 (Q): -3.342 0.282 ----- -0.603 -0.581 0.772 RESID 14 (H): -2.764 0.593 ----- -1.365 -0.507 0.564 RESID 15 (E): -1.217 0.533 ----- -1.099 0.885 -0.307 RESID 16 (L): 7.102 -0.251 ----- -0.095 -0.962 0.554 RESID 17 (K): -1.040 0.539 ----- -4.479 0.646 -0.660 RESID 18 (F): 4.236 0.220 ----- -2.067 -1.419 -0.236 RESID 19 (R): 1.505 -0.208 ----- 0.970 -2.226 0.258 RESID 20 (G): -0.638 ----- ----- 1.024 ----- -0.232 RESID 21 (P): ----- 0.155 ----- 0.660 -1.223 ----- RESID 22 (F): -2.484 0.312 ----- -3.785 -0.176 -0.451 RESID 23 (T): -1.868 0.164 ----- -2.521 0.478 -0.103 RESID 24 (D): -1.646 0.204 ----- -2.764 -1.186 -0.432 RESID 25 (V): -0.712 0.254 ----- -1.957 -0.008 0.318 RESID 26 (V): 2.497 0.174 ----- -3.408 0.729 0.443 RESID 27 (T): -2.122 0.275 ----- -3.461 0.496 -0.774 RESID 28 (T): -4.558 0.378 ----- -3.283 0.233 -0.364 RESID 29 (N): -1.294 -0.128 ----- 2.639 -10.609 0.458 RESID 30 (L): -1.027 0.427 ----- -2.522 -3.454 -0.173 RESID 31 (K): -0.536 -0.006 ----- 0.767 0.743 -0.054 RESID 32 (L): -2.606 0.015 ----- 0.870 2.753 0.413 RESID 33 (G): -0.224 ----- ----- -0.705 ----- 0.509 RESID 34 (N): -3.740 0.091 ----- -0.688 -0.551 -0.136 RESID 35 (P): ----- -0.055 ----- 1.155 -0.624 ----- RESID 36 (T): 0.534 -0.448 ----- 3.424 -2.443 0.817 RESID 37 (D): 0.026 -0.054 ----- -1.668 -2.581 -0.536 RESID 38 (R): 2.283 -0.306 ----- 1.145 -2.490 0.420 RESID 39 (N): 4.101 0.380 ----- -0.684 -0.668 -0.129 RESID 40 (V): -2.776 -0.201 ----- 1.000 0.539 -0.301 RESID 41 (C): -4.302 -0.114 ----- -0.136 -2.482 -0.161 RESID 42 (F): 1.215 0.114 ----- -1.334 -2.483 -0.233 RESID 43 (K): 4.612 -0.264 ----- 0.738 -0.889 0.692 RESID 44 (V): 1.177 -0.097 ----- -0.008 -1.866 -0.445 RESID 45 (K): 8.637 0.126 ----- -0.890 0.087 0.878 RESID 46 (T): 0.216 0.206 ----- -2.034 0.184 0.177 RESID 47 (T): 2.683 -0.152 ----- 1.444 -1.046 -0.168 RESID 48 (A): 3.697 -0.079 ----- 0.916 -1.368 -0.019 RESID 52 (Y): ----- 0.107 ----- 0.376 -1.039 ----- RESID 53 (C): 0.463 0.303 ----- -0.317 -0.468 0.371 RESID 54 (V): -3.261 0.230 ----- -1.403 0.561 -0.248 RESID 55 (R): -3.759 0.205 ----- -1.614 -0.385 -0.030 RESID 56 (S): 4.930 0.275 ----- -0.728 1.683 -0.084 RESID 57 (N): 3.848 0.296 ----- -2.404 -0.092 0.258 RESID 58 (S): 1.989 0.143 ----- -0.655 0.383 0.289 RESID 59 (G): 2.728 ----- ----- 0.096 ----- 0.201 RESID 60 (I): -1.532 -0.137 ----- 3.995 3.313 0.429 RESID 61 (I): -4.536 0.332 ----- -2.821 0.443 -0.101 RESID 62 (D): 3.227 0.305 ----- 4.583 -1.365 -0.165 RESID 63 (A): 0.574 -0.524 ----- -0.145 -1.238 -0.059 RESID 64 (G): 22.397 ----- ----- 0.902 ----- 0.607 RESID 65 (A): -1.929 0.101 ----- -0.255 -1.473 0.578 RESID 66 (S): -0.825 0.302 ----- -1.511 1.007 0.059 RESID 67 (I): 1.559 0.402 ----- -2.495 0.047 0.219 RESID 68 (N): 7.773 0.364 ----- -1.571 -0.256 0.827 RESID 69 (V): 3.445 -0.032 ----- -0.685 -0.132 0.334 RESID 70 (S): 1.090 0.135 ----- ----- ----- 0.521 RESID 71 (V): 4.068 0.334 ----- ----- ----- 0.490 RESID 74 (Q): 5.691 0.423 ----- ----- ----- 0.615 RESID 75 (P): ----- 0.183 ----- -0.407 0.016 ----- RESID 76 (F): 2.036 -0.132 ----- -1.649 -0.137 1.152 RESID 77 (D): 3.136 0.485 ----- -2.176 -0.632 -0.180 RESID 78 (Y): 8.035 0.042 ----- -0.239 0.706 -0.542 RESID 79 (D): 1.629 0.767 ----- -7.389 1.327 -0.015 RESID 80 (P): ----- -0.155 ----- 0.755 1.271 ----- RESID 81 (N): -2.292 0.001 ----- -0.580 -0.910 0.096 RESID 82 (E): -0.064 0.084 ----- -2.045 -1.099 -0.906 RESID 83 (K): 0.282 0.104 ----- -1.936 -0.062 -0.048 RESID 84 (S): 2.405 0.092 ----- -0.814 -0.137 0.264 RESID 85 (K): 0.808 0.498 ----- -0.955 0.785 0.708 RESID 86 (H): -4.763 0.214 ----- -0.791 -3.941 -0.007 RESID 87 (K): 2.624 0.038 ----- 0.532 -1.436 0.055 RESID 88 (F): -1.437 0.104 ----- -3.586 -0.896 -0.697 RESID 89 (M): 4.642 0.201 ----- -2.989 -0.088 0.139 RESID 90 (V): 1.797 0.229 ----- -1.140 0.827 0.328 RESID 91 (Q): 0.777 0.436 ----- -1.597 0.490 0.671 RESID 92 (S): 0.112 0.098 ----- -2.026 0.260 0.262 RESID 93 (M): 0.586 0.163 ----- -1.889 -0.089 0.530 RESID 94 (F): -2.219 0.788 ----- -3.569 0.480 -0.428 RESID 95 (A): 5.296 0.809 ----- -1.596 0.938 1.015 RESID 96 (P): ----- 0.419 ----- -0.312 0.260 ----- RESID 97 (T): -4.466 0.452 ----- -3.822 0.140 -0.475 RESID 98 (D): 1.419 0.255 ----- -3.321 -1.024 -0.092 RESID 99 (T): -1.779 0.264 ----- -3.071 -0.166 0.606 RESID 100 (S): 1.377 0.152 ----- -1.372 0.153 0.566 RESID 101 (D): -1.388 0.213 ----- -1.164 -2.500 0.955 RESID 102 (M): -0.053 0.254 ----- -2.222 -0.619 0.412 RESID 103 (E): -0.184 0.028 ----- -0.530 -2.217 0.103 RESID 104 (A): -1.052 0.022 ----- -0.368 -0.383 0.441 RESID 105 (V): -2.204 0.062 ----- -2.327 -0.881 -0.611 RESID 106 (W): 2.818 -0.034 ----- -0.156 -0.392 0.040 RESID 107 (K): -1.718 -0.203 ----- -0.290 -0.350 0.375 RESID 108 (E): 0.555 0.041 ----- -0.222 -2.486 -0.496 RESID 109 (A): 1.264 0.178 ----- -0.463 1.413 0.251 RESID 110 (K): -2.885 0.654 ----- -6.451 1.368 -0.437 RESID 111 (P): ----- 0.112 ----- -2.252 0.151 ----- RESID 112 (E): 1.027 0.124 ----- -1.382 -1.144 1.118 RESID 113 (D): -2.582 0.253 ----- -4.033 -1.609 0.697 RESID 114 (L): -1.462 0.162 ----- -2.376 -0.593 -0.523 RESID 115 (M): -1.078 0.254 ----- -3.209 -0.481 0.492 RESID 116 (D): -1.685 0.262 ----- 0.707 -2.148 -0.243 RESID 117 (S): -4.326 -0.016 ----- 0.401 5.565 -0.592 RESID 118 (K): 0.199 0.243 ----- -0.912 -0.502 1.033 RESID 119 (L): -2.576 0.104 ----- -1.269 -1.034 0.472 RESID 120 (R): -0.654 -0.138 ----- 0.414 -0.600 -0.436 RESID 121 (C): -1.408 0.168 ----- -2.716 -0.478 -0.669 RESID 122 (V): -0.636 -0.037 ----- 0.281 -0.736 0.343 RESID 123 (F): 0.398 -0.002 ----- 0.845 -1.223 0.145 RESID 124 (E): -0.330 -0.202 ----- 0.662 -2.654 0.086 DATA CS_STAT_INFO N RMS: 3.584 ppm Count: 110 Average Difference: -0.552 +/- 3.557 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 119 Average Difference: -0.140 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.096 ppm Count: 115 Average Difference: 1.045 +/- 1.825 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 111 Average Difference: 0.471 +/- 1.644 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 110 Average Difference: -0.121 +/- 0.466 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 125.462 2.506 RESID 2 (A): HA 4.491 4.491 4.513 -0.022 RESID 2 (A): CA 52.320 52.320 51.666 0.654 RESID 2 (A): CB 18.810 18.810 17.685 1.125 RESID 2 (A): H 8.793 8.793 8.245 0.548 RESID 3 (K): N 120.234 120.234 121.319 -1.085 RESID 3 (K): HA 4.395 4.395 3.887 0.508 RESID 3 (K): CA 56.913 56.913 56.706 0.207 RESID 3 (K): CB 32.120 32.120 30.691 1.429 RESID 3 (K): H 8.623 8.623 8.284 0.339 RESID 4 (V): N 119.633 119.633 120.472 -0.839 RESID 4 (V): HA 3.893 3.893 3.654 0.239 RESID 4 (V): CA 64.480 64.480 66.124 -1.643 RESID 4 (V): CB 31.270 31.270 31.443 -0.173 RESID 4 (V): H 8.468 8.468 8.527 -0.059 RESID 5 (E): N 119.289 119.289 119.346 -0.057 RESID 5 (E): HA 4.425 4.425 4.130 0.295 RESID 5 (E): CA 57.770 57.770 59.733 -1.963 RESID 5 (E): CB 27.920 27.920 29.208 -1.288 RESID 5 (E): H 8.314 8.314 8.576 -0.262 RESID 6 (Q): N 119.030 119.030 116.945 2.085 RESID 6 (Q): HA 4.292 4.292 4.155 0.137 RESID 6 (Q): CA 57.435 57.435 58.497 -1.062 RESID 6 (Q): CB 28.374 28.374 28.722 -0.348 RESID 6 (Q): H 8.097 8.097 8.328 -0.231 RESID 7 (V): N 118.687 118.687 114.491 4.196 RESID 7 (V): HA 3.986 3.986 4.077 -0.091 RESID 7 (V): CA 63.619 63.619 63.796 -0.177 RESID 7 (V): CB 31.678 31.678 31.669 0.009 RESID 7 (V): H 7.974 7.974 8.341 -0.367 RESID 8 (L): N 120.406 120.406 120.218 0.188 RESID 8 (L): HA 4.352 4.352 3.997 0.355 RESID 8 (L): CA 55.480 55.480 57.044 -1.564 RESID 8 (L): CB 41.400 41.400 42.320 -0.920 RESID 8 (L): H 8.039 8.039 7.999 0.040 RESID 9 (S): N 114.418 114.418 109.400 5.018 RESID 9 (S): HA 4.501 4.501 3.935 0.566 RESID 9 (S): CA 58.510 58.510 59.485 -0.975 RESID 9 (S): CB 63.210 63.210 61.864 1.346 RESID 9 (S): H 7.974 7.974 7.809 0.165 RESID 10 (L): N 122.211 122.211 117.736 4.475 RESID 10 (L): HA 4.444 4.444 4.141 0.303 RESID 10 (L): CA 54.650 54.650 56.272 -1.622 RESID 10 (L): CB 42.170 42.170 41.900 0.270 RESID 10 (L): H 7.946 7.946 8.012 -0.066 RESID 11 (E): N 119.398 119.398 118.390 1.008 RESID 11 (E): HA 4.055 4.055 4.231 -0.176 RESID 11 (E): CA 54.010 54.010 58.069 -4.059 RESID 11 (E): CB 27.950 27.950 28.507 -0.557 RESID 11 (E): H 8.077 8.077 8.379 -0.302 RESID 12 (P): HA 4.485 4.485 4.681 -0.196 RESID 12 (P): CA 63.535 63.535 62.236 1.299 RESID 12 (P): CB 31.332 31.332 31.872 -0.540 RESID 13 (Q): N 118.344 118.344 121.810 -3.466 RESID 13 (Q): HA 4.280 4.280 3.788 0.492 RESID 13 (Q): CA 56.209 56.209 56.809 -0.600 RESID 13 (Q): CB 28.230 28.230 28.721 -0.492 RESID 13 (Q): H 8.675 8.675 8.567 0.108 RESID 14 (H): N 117.141 117.141 115.633 1.508 RESID 14 (H): HA 4.785 4.785 4.330 0.455 RESID 14 (H): CA 54.993 54.993 56.038 -1.044 RESID 14 (H): CB 28.608 28.608 30.107 -1.499 RESID 14 (H): H 8.284 8.284 7.951 0.333 RESID 15 (E): N 119.547 119.547 119.560 -0.013 RESID 15 (E): HA 4.421 4.421 4.793 -0.372 RESID 15 (E): CA 55.900 55.900 55.668 0.232 RESID 15 (E): CB 28.797 28.797 30.264 -1.467 RESID 15 (E): H 8.344 8.344 8.614 -0.270 RESID 16 (L): N 122.211 122.211 121.388 0.823 RESID 16 (L): HA 4.421 4.421 3.867 0.554 RESID 16 (L): CA 54.720 54.720 56.954 -2.234 RESID 16 (L): CB 41.845 41.845 41.215 0.630 RESID 16 (L): H 8.258 8.258 8.364 -0.106 RESID 17 (K): N 121.008 121.008 116.260 4.748 RESID 17 (K): HA 4.409 4.409 4.539 -0.130 RESID 17 (K): CA 55.570 55.570 57.492 -1.922 RESID 17 (K): CB 32.525 32.525 32.200 0.325 RESID 17 (K): H 8.092 8.092 8.361 -0.269 RESID 18 (F): N 119.805 119.805 116.623 3.182 RESID 18 (F): HA 4.737 4.737 4.061 0.676 RESID 18 (F): CA 57.265 57.265 60.584 -3.319 RESID 18 (F): CB 39.388 39.388 38.473 0.915 RESID 18 (F): H 8.183 8.183 7.921 0.262 RESID 19 (R): N 121.010 121.010 124.061 -3.051 RESID 19 (R): HA 4.456 4.456 4.137 0.319 RESID 19 (R): CA 55.810 55.810 56.924 -1.114 RESID 19 (R): CB 30.613 30.613 28.109 2.504 RESID 19 (R): H 8.283 8.283 8.420 -0.137 RESID 20 (G): N 109.321 109.321 113.954 -4.633 RESID 20 (G): CA 44.890 44.890 45.387 -0.497 RESID 20 (G): H 8.204 8.204 8.154 0.050 RESID 21 (P): HA 4.544 4.544 4.119 0.425 RESID 21 (P): CA 63.530 63.530 65.625 -2.095 RESID 21 (P): CB 31.254 31.254 31.643 -0.389 RESID 22 (F): N 118.773 118.773 115.818 2.955 RESID 22 (F): HA 4.538 4.538 4.300 0.238 RESID 22 (F): CA 58.960 58.960 61.513 -2.553 RESID 22 (F): CB 38.618 38.618 39.251 -0.633 RESID 22 (F): H 8.505 8.505 7.507 0.998 RESID 23 (T): N 112.672 112.672 114.135 -1.463 RESID 23 (T): HA 4.338 4.338 4.038 0.300 RESID 23 (T): CA 63.953 63.953 66.419 -2.466 RESID 23 (T): CB 68.510 68.510 68.603 -0.093 RESID 23 (T): H 8.150 8.150 8.296 -0.146 RESID 24 (D): N 121.093 121.093 121.548 -0.455 RESID 24 (D): HA 4.668 4.668 4.465 0.203 RESID 24 (D): CA 54.893 54.893 57.492 -2.599 RESID 24 (D): CB 38.880 38.880 41.368 -2.489 RESID 24 (D): H 8.238 8.238 8.451 -0.213 RESID 25 (V): N 119.289 119.289 117.575 1.714 RESID 25 (V): HA 4.044 4.044 3.820 0.224 RESID 25 (V): CA 63.830 63.830 65.841 -2.011 RESID 25 (V): CB 31.640 31.640 31.568 0.072 RESID 25 (V): H 7.900 7.900 7.495 0.405 RESID 26 (V): N 119.547 119.547 115.047 4.500 RESID 26 (V): HA 4.016 4.016 3.566 0.450 RESID 26 (V): CA 63.230 63.230 66.594 -3.364 RESID 26 (V): CB 31.030 31.030 30.701 0.329 RESID 26 (V): H 7.903 7.903 7.471 0.432 RESID 27 (T): N 115.078 115.078 117.036 -1.958 RESID 27 (T): HA 4.409 4.409 3.962 0.447 RESID 27 (T): CA 63.564 63.564 67.484 -3.920 RESID 27 (T): CB 68.770 68.770 68.326 0.444 RESID 27 (T): H 8.012 8.012 7.598 0.414 RESID 28 (T): N 113.016 113.016 117.976 -4.960 RESID 28 (T): HA 4.409 4.409 3.965 0.444 RESID 28 (T): CA 63.564 63.564 66.324 -2.760 RESID 28 (T): CB 68.770 68.770 68.727 0.043 RESID 28 (T): H 8.191 8.191 7.474 0.717 RESID 29 (N): N 117.740 117.740 119.539 -1.799 RESID 29 (N): HA 4.421 4.421 4.457 -0.036 RESID 29 (N): CA 57.770 57.770 55.944 1.826 RESID 29 (N): CB 27.858 27.858 38.241 -10.383 RESID 29 (N): H 8.335 8.335 8.322 0.013 RESID 30 (L): N 118.687 118.687 119.838 -1.151 RESID 30 (L): HA 4.669 4.669 4.205 0.464 RESID 30 (L): CA 54.469 54.469 56.944 -2.475 RESID 30 (L): CB 38.620 38.620 42.178 -3.558 RESID 30 (L): H 8.140 8.140 8.280 -0.140 RESID 31 (K): N 119.719 119.719 119.356 0.363 RESID 31 (K): HA 4.411 4.411 4.388 0.023 RESID 31 (K): CA 55.655 55.655 54.560 1.095 RESID 31 (K): CB 31.670 31.670 30.508 1.162 RESID 31 (K): H 8.011 8.011 7.806 0.205 RESID 32 (L): N 121.093 121.093 126.107 -5.014 RESID 32 (L): HA 4.414 4.414 4.285 0.129 RESID 32 (L): CA 54.505 54.505 55.044 -0.539 RESID 32 (L): CB 42.180 42.180 40.172 2.008 RESID 32 (L): H 8.147 8.147 8.046 0.101 RESID 33 (G): N 107.946 107.946 107.660 0.286 RESID 33 (G): CA 44.550 44.550 45.454 -0.904 RESID 33 (G): H 8.313 8.313 8.287 0.026 RESID 34 (N): N 119.031 119.031 116.929 2.102 RESID 34 (N): HA 5.051 5.051 5.118 -0.067 RESID 34 (N): CA 50.780 50.780 52.472 -1.692 RESID 34 (N): CB 38.530 38.530 42.386 -3.856 RESID 34 (N): H 8.354 8.354 8.340 0.014 RESID 35 (P): HA 4.546 4.546 4.921 -0.375 RESID 35 (P): CA 63.530 63.530 62.864 0.666 RESID 35 (P): CB 31.417 31.417 32.067 -0.650 RESID 36 (T): N 111.899 111.899 117.089 -5.190 RESID 36 (T): HA 4.362 4.362 4.251 0.111 RESID 36 (T): CA 62.010 62.010 61.893 0.117 RESID 36 (T): CB 69.040 69.040 67.715 1.325 RESID 36 (T): H 8.135 8.135 8.763 -0.628 RESID 37 (D): N 121.265 121.265 123.397 -2.132 RESID 37 (D): HA 4.738 4.738 4.224 0.514 RESID 37 (D): CA 53.530 53.530 55.700 -2.170 RESID 37 (D): CB 39.380 39.380 41.068 -1.688 RESID 37 (D): H 8.170 8.170 8.185 -0.015 RESID 38 (R): N 120.320 120.320 113.187 7.133 RESID 38 (R): HA 4.350 4.350 3.986 0.364 RESID 38 (R): CA 55.994 55.994 57.115 -1.121 RESID 38 (R): CB 30.060 30.060 28.285 1.775 RESID 38 (R): H 8.190 8.190 8.140 0.050 RESID 39 (N): N 118.859 118.859 121.199 -2.340 RESID 39 (N): HA 4.785 4.785 4.666 0.119 RESID 39 (N): CA 53.114 53.114 53.756 -0.642 RESID 39 (N): CB 38.370 38.370 39.986 -1.616 RESID 39 (N): H 8.417 8.417 8.393 0.024 RESID 40 (V): N 119.416 119.416 119.728 -0.312 RESID 40 (V): HA 4.177 4.177 4.254 -0.077 RESID 40 (V): CA 62.433 62.433 62.759 -0.326 RESID 40 (V): CB 32.100 32.100 32.648 -0.548 RESID 40 (V): H 8.037 8.037 7.734 0.302 RESID 41 (C): N 121.046 121.046 117.589 3.457 RESID 41 (C): HA 4.500 4.500 4.359 0.141 RESID 41 (C): CA 58.621 58.621 59.148 -0.527 RESID 41 (C): CB 27.181 27.181 30.111 -2.930 RESID 41 (C): H 8.275 8.275 7.381 0.894 RESID 42 (F): N 121.523 121.523 114.541 6.982 RESID 42 (F): HA 4.716 4.716 4.646 0.070 RESID 42 (F): CA 57.689 57.689 58.474 -0.785 RESID 42 (F): CB 39.134 39.134 39.767 -0.633 RESID 42 (F): H 8.255 8.255 8.395 -0.140 RESID 43 (K): N 121.953 121.953 122.586 -0.633 RESID 43 (K): HA 4.424 4.424 4.334 0.090 RESID 43 (K): CA 55.994 55.994 56.972 -0.978 RESID 43 (K): CB 32.779 32.779 30.165 2.614 RESID 43 (K): H 8.177 8.177 8.266 -0.089 RESID 44 (V): N 120.578 120.578 114.516 6.062 RESID 44 (V): HA 4.177 4.177 3.528 0.649 RESID 44 (V): CA 62.264 62.264 63.340 -1.076 RESID 44 (V): CB 32.186 32.186 30.522 1.664 RESID 44 (V): H 8.118 8.118 8.576 -0.458 RESID 45 (K): N 124.187 124.187 118.242 5.945 RESID 45 (K): HA 4.476 4.476 4.288 0.188 RESID 45 (K): CA 56.164 56.164 57.929 -1.765 RESID 45 (K): CB 32.520 32.520 33.081 -0.561 RESID 45 (K): H 8.404 8.404 8.128 0.276 RESID 46 (T): N 114.649 114.649 115.099 -0.450 RESID 46 (T): HA 4.491 4.491 4.029 0.462 RESID 46 (T): CA 61.247 61.247 64.459 -3.212 RESID 46 (T): CB 69.381 69.381 68.730 0.651 RESID 46 (T): H 8.135 8.135 8.209 -0.074 RESID 47 (T): N 116.109 116.109 114.848 1.261 RESID 47 (T): HA 4.436 4.436 3.822 0.614 RESID 47 (T): CA 61.240 61.240 63.268 -2.028 RESID 47 (T): CB 69.384 69.384 69.166 0.218 RESID 47 (T): H 8.110 8.110 7.614 0.496 RESID 48 (A): N 127.109 127.109 122.862 4.247 RESID 48 (A): HA 4.668 4.668 4.792 -0.124 RESID 48 (A): CA 50.400 50.400 50.313 0.087 RESID 48 (A): CB 17.610 17.610 21.192 -3.582 RESID 48 (A): H 8.303 8.303 7.882 0.421 RESID 52 (Y): HA 4.678 4.678 4.968 -0.290 RESID 52 (Y): CA 58.343 58.343 57.749 0.594 RESID 52 (Y): CB 38.710 38.710 39.102 -0.392 RESID 53 (C): N 119.633 119.633 120.354 -0.721 RESID 53 (C): HA 4.641 4.641 4.553 0.088 RESID 53 (C): CA 57.858 57.858 58.838 -0.980 RESID 53 (C): CB 27.696 27.696 28.665 -0.969 RESID 53 (C): H 8.229 8.229 8.347 -0.118 RESID 54 (V): N 121.265 121.265 117.169 4.096 RESID 54 (V): HA 4.231 4.231 4.412 -0.181 RESID 54 (V): CA 62.179 62.179 61.089 1.090 RESID 54 (V): CB 32.186 32.186 33.440 -1.254 RESID 54 (V): H 8.225 8.225 7.594 0.631 RESID 55 (R): N 123.330 123.330 125.353 -2.023 RESID 55 (R): HA 4.491 4.491 4.307 0.184 RESID 55 (R): CA 55.486 55.486 55.148 0.338 RESID 55 (R): CB 30.492 30.492 27.458 3.034 RESID 55 (R): H 8.430 8.430 8.855 -0.425 RESID 56 (S): N 116.367 116.367 114.419 1.948 RESID 56 (S): HA 4.518 4.518 4.543 -0.025 RESID 56 (S): CA 57.943 57.943 58.394 -0.451 RESID 56 (S): CB 63.619 63.619 62.803 0.816 RESID 56 (S): H 8.357 8.357 8.217 0.140 RESID 57 (N): N 120.578 120.578 117.901 2.677 RESID 57 (N): HA 4.846 4.846 4.595 0.251 RESID 57 (N): CA 52.760 52.760 54.267 -1.507 RESID 57 (N): CB 38.534 38.534 38.735 -0.201 RESID 57 (N): H 8.547 8.547 8.279 0.268 RESID 58 (S): N 115.508 115.508 114.535 0.973 RESID 58 (S): HA 4.505 4.505 4.247 0.258 RESID 58 (S): CA 58.620 58.620 59.471 -0.851 RESID 58 (S): CB 63.365 63.365 63.604 -0.239 RESID 58 (S): H 8.326 8.326 7.476 0.850 RESID 59 (G): N 110.610 110.610 109.772 0.838 RESID 59 (G): CA 45.230 45.230 45.121 0.109 RESID 59 (G): H 8.469 8.469 8.225 0.244 RESID 60 (I): N 120.062 120.062 120.589 -0.527 RESID 60 (I): HA 4.186 4.186 3.459 0.727 RESID 60 (I): CA 62.010 62.010 64.045 -2.035 RESID 60 (I): CB 38.200 38.200 35.756 2.444 RESID 60 (I): H 8.198 8.198 8.336 -0.138 RESID 61 (I): N 120.836 120.836 120.452 0.384 RESID 61 (I): HA 4.177 4.177 3.737 0.440 RESID 61 (I): CA 61.162 61.162 63.903 -2.741 RESID 61 (I): CB 38.117 38.117 36.678 1.439 RESID 61 (I): H 8.046 8.046 8.257 -0.211 RESID 62 (D): N 121.867 121.867 118.884 2.983 RESID 62 (D): HA 4.709 4.709 4.393 0.316 RESID 62 (D): CA 61.247 61.247 55.660 5.587 RESID 62 (D): CB 39.049 39.049 39.435 -0.386 RESID 62 (D): H 8.351 8.351 8.093 0.258 RESID 63 (A): N 123.757 123.757 121.617 2.140 RESID 63 (A): HA 4.341 4.341 4.047 0.294 RESID 63 (A): CA 52.944 52.944 54.310 -1.366 RESID 63 (A): CB 18.460 18.460 18.566 -0.106 RESID 63 (A): H 8.255 8.255 7.992 0.263 RESID 64 (G): N 128.656 128.656 103.552 25.104 RESID 64 (G): CA 45.400 45.400 45.191 0.209 RESID 64 (G): H 8.445 8.445 7.480 0.965 RESID 65 (A): N 122.297 122.297 124.033 -1.736 RESID 65 (A): HA 4.436 4.436 3.613 0.823 RESID 65 (A): CA 52.350 52.350 54.044 -1.694 RESID 65 (A): CB 18.880 18.880 18.500 0.380 RESID 65 (A): H 8.028 8.028 7.351 0.677 RESID 66 (S): N 113.618 113.618 114.734 -1.116 RESID 66 (S): HA 4.573 4.573 4.712 -0.139 RESID 66 (S): CA 58.234 58.234 57.332 0.902 RESID 66 (S): CB 63.590 63.590 62.894 0.696 RESID 66 (S): H 8.182 8.182 7.520 0.662 RESID 67 (I): N 120.836 120.836 119.790 1.046 RESID 67 (I): HA 4.272 4.272 3.769 0.503 RESID 67 (I): CA 60.560 60.560 63.990 -3.430 RESID 67 (I): CB 38.370 38.370 37.231 1.139 RESID 67 (I): H 7.965 7.965 7.629 0.336 RESID 68 (N): N 122.812 122.812 117.906 4.906 RESID 68 (N): HA 4.942 4.942 4.400 0.542 RESID 68 (N): CA 52.260 52.260 55.288 -3.028 RESID 68 (N): CB 38.200 38.200 38.173 0.027 RESID 68 (N): H 8.361 8.361 8.098 0.263 RESID 69 (V): N 120.922 120.922 118.126 2.796 RESID 69 (V): HA 4.013 4.013 3.945 0.068 RESID 69 (V): CA 63.780 63.780 64.213 -0.433 RESID 69 (V): CB 31.586 31.586 32.260 -0.674 RESID 69 (V): H 8.522 8.522 7.856 0.666 RESID 70 (S): N 116.281 116.281 113.555 2.726 RESID 70 (S): HA 4.300 4.300 4.491 -0.191 RESID 70 (S): H 8.426 8.426 8.349 0.077 RESID 71 (V): N 119.763 119.763 117.063 2.700 RESID 71 (V): HA 4.091 4.091 3.761 0.330 RESID 71 (V): H 7.721 7.721 7.730 -0.009 RESID 74 (Q): N 121.437 121.437 121.236 0.201 RESID 74 (Q): HA 4.723 4.723 4.283 0.440 RESID 74 (Q): H 8.172 8.172 8.212 -0.040 RESID 75 (P): HA 4.395 4.395 4.704 -0.309 RESID 75 (P): CA 63.530 63.530 62.396 1.134 RESID 75 (P): CB 31.593 31.593 30.632 0.961 RESID 76 (F): N 115.508 115.508 123.436 -7.928 RESID 76 (F): HA 4.655 4.655 3.938 0.717 RESID 76 (F): CA 57.000 57.000 61.707 -4.707 RESID 76 (F): CB 38.788 38.788 38.604 0.184 RESID 76 (F): H 7.845 7.845 8.360 -0.515 RESID 77 (D): N 118.687 118.687 117.296 1.391 RESID 77 (D): HA 4.746 4.746 4.179 0.567 RESID 77 (D): CA 52.690 52.690 54.558 -1.868 RESID 77 (D): CB 38.449 38.449 38.392 0.057 RESID 77 (D): H 8.127 8.127 8.765 -0.638 RESID 78 (Y): N 120.320 120.320 112.709 7.611 RESID 78 (Y): HA 4.600 4.600 4.206 0.394 RESID 78 (Y): CA 57.260 57.260 57.355 -0.095 RESID 78 (Y): CB 38.710 38.710 36.283 2.427 RESID 78 (Y): H 7.882 7.882 8.446 -0.564 RESID 79 (D): N 122.898 122.898 122.365 0.533 RESID 79 (D): HA 4.956 4.956 4.580 0.376 RESID 79 (D): CA 50.390 50.390 53.182 -2.792 RESID 79 (D): CB 40.250 40.250 41.888 -1.638 RESID 79 (D): H 8.211 8.211 8.436 -0.225 RESID 80 (P): HA 4.397 4.397 4.531 -0.134 RESID 80 (P): CA 63.443 63.443 63.621 -0.178 RESID 80 (P): CB 31.500 31.500 30.278 1.222 RESID 81 (N): N 116.711 116.711 119.533 -2.822 RESID 81 (N): HA 4.751 4.751 4.730 0.021 RESID 81 (N): CA 53.198 53.198 53.109 0.089 RESID 81 (N): CB 38.280 38.280 40.265 -1.985 RESID 81 (N): H 8.413 8.413 8.384 0.029 RESID 82 (E): N 120.234 120.234 124.448 -4.214 RESID 82 (E): HA 4.313 4.313 4.052 0.261 RESID 82 (E): CA 56.326 56.326 58.907 -2.581 RESID 82 (E): CB 28.450 28.450 29.962 -1.512 RESID 82 (E): H 7.957 7.957 8.854 -0.897 RESID 83 (K): N 120.836 120.836 119.518 1.318 RESID 83 (K): HA 4.371 4.371 4.138 0.233 RESID 83 (K): CA 56.450 56.450 58.806 -2.356 RESID 83 (K): CB 32.010 32.010 32.328 -0.318 RESID 83 (K): H 8.251 8.251 7.865 0.386 RESID 84 (S): N 115.078 115.078 112.992 2.086 RESID 84 (S): HA 4.477 4.477 4.081 0.396 RESID 84 (S): CA 58.256 58.256 60.158 -1.902 RESID 84 (S): CB 63.230 63.230 63.396 -0.166 RESID 84 (S): H 8.143 8.143 9.014 -0.871 RESID 85 (K): N 122.125 122.125 121.654 0.471 RESID 85 (K): HA 4.341 4.341 4.326 0.015 RESID 85 (K): CA 56.164 56.164 58.105 -1.941 RESID 85 (K): CB 32.270 32.270 33.158 -0.888 RESID 85 (K): H 8.155 8.155 7.639 0.516 RESID 86 (H): N 118.172 118.172 113.600 4.572 RESID 86 (H): HA 4.737 4.737 4.314 0.423 RESID 86 (H): CA 54.970 54.970 56.157 -1.187 RESID 86 (H): CB 28.530 28.530 29.405 -0.875 RESID 86 (H): H 8.341 8.341 8.672 -0.331 RESID 87 (K): N 122.125 122.125 118.920 3.205 RESID 87 (K): HA 4.338 4.338 4.267 0.071 RESID 87 (K): CA 56.503 56.503 54.607 1.896 RESID 87 (K): CB 32.690 32.690 34.998 -2.308 RESID 87 (K): H 8.334 8.334 8.114 0.220 RESID 88 (F): N 120.578 120.578 121.551 -0.973 RESID 88 (F): HA 4.696 4.696 4.339 0.357 RESID 88 (F): CA 57.682 57.682 61.354 -3.672 RESID 88 (F): CB 39.040 39.040 39.396 -0.356 RESID 88 (F): H 8.411 8.411 8.558 -0.147 RESID 89 (M): N 121.867 121.867 117.756 4.111 RESID 89 (M): HA 4.527 4.527 3.983 0.544 RESID 89 (M): CA 55.394 55.394 57.448 -2.054 RESID 89 (M): CB 32.600 32.600 31.878 0.722 RESID 89 (M): H 8.343 8.343 8.239 0.104 RESID 90 (V): N 120.148 120.148 118.381 1.767 RESID 90 (V): HA 4.026 4.026 3.762 0.264 RESID 90 (V): CA 63.535 63.535 64.370 -0.835 RESID 90 (V): CB 31.840 31.840 31.195 0.645 RESID 90 (V): H 8.245 8.245 8.113 0.132 RESID 91 (Q): N 120.234 120.234 119.085 1.149 RESID 91 (Q): HA 4.272 4.272 4.109 0.163 RESID 91 (Q): CA 57.000 57.000 58.415 -1.415 RESID 91 (Q): CB 28.450 28.450 28.349 0.102 RESID 91 (Q): H 8.598 8.598 7.427 1.171 RESID 92 (S): N 114.305 114.305 113.220 1.085 RESID 92 (S): HA 4.465 4.465 4.107 0.358 RESID 92 (S): CA 58.960 58.960 60.054 -1.095 RESID 92 (S): CB 63.196 63.196 62.861 0.335 RESID 92 (S): H 8.051 8.051 7.581 0.470 RESID 93 (M): N 120.148 120.148 121.839 -1.691 RESID 93 (M): HA 4.341 4.341 4.124 0.217 RESID 93 (M): CA 56.157 56.157 58.446 -2.289 RESID 93 (M): CB 32.680 32.680 33.054 -0.374 RESID 93 (M): H 8.031 8.031 7.751 0.280 RESID 94 (F): N 116.281 116.281 115.555 0.726 RESID 94 (F): HA 4.778 4.778 4.171 0.607 RESID 94 (F): CA 56.418 56.418 56.988 -0.570 RESID 94 (F): CB 39.550 39.550 38.117 1.433 RESID 94 (F): H 7.758 7.758 7.357 0.401 RESID 95 (A): N 124.703 124.703 120.744 3.959 RESID 95 (A): HA 4.715 4.715 4.323 0.392 RESID 95 (A): CA 50.063 50.063 50.828 -0.765 RESID 95 (A): CB 18.030 18.030 17.635 0.395 RESID 95 (A): H 8.110 8.110 6.778 1.332 RESID 96 (P): HA 4.600 4.600 4.158 0.442 RESID 96 (P): CA 63.443 63.443 64.819 -1.376 RESID 96 (P): CB 31.330 31.330 31.578 -0.248 RESID 97 (T): N 111.126 111.126 110.218 0.908 RESID 97 (T): HA 4.385 4.385 3.978 0.407 RESID 97 (T): CA 62.010 62.010 64.957 -2.947 RESID 97 (T): CB 68.957 68.957 68.362 0.595 RESID 97 (T): H 8.033 8.033 7.865 0.168 RESID 98 (D): N 120.836 120.836 120.654 0.182 RESID 98 (D): HA 4.821 4.821 4.562 0.259 RESID 98 (D): CA 53.790 53.790 57.431 -3.642 RESID 98 (D): CB 38.710 38.710 40.664 -1.954 RESID 98 (D): H 8.306 8.306 8.179 0.127 RESID 99 (T): N 113.703 113.703 113.036 0.667 RESID 99 (T): HA 4.259 4.259 3.829 0.430 RESID 99 (T): CA 63.450 63.450 65.561 -2.111 RESID 99 (T): CB 68.450 68.450 68.484 -0.034 RESID 99 (T): H 8.224 8.224 7.459 0.765 RESID 100 (S): N 117.828 117.828 116.622 1.206 RESID 100 (S): HA 4.444 4.444 4.188 0.256 RESID 100 (S): CA 59.960 59.960 60.210 -0.250 RESID 100 (S): CB 62.680 62.680 62.884 -0.204 RESID 100 (S): H 8.345 8.345 7.655 0.690 RESID 101 (D): N 121.609 121.609 122.727 -1.118 RESID 101 (D): HA 4.715 4.715 4.292 0.423 RESID 101 (D): CA 54.880 54.880 56.950 -2.070 RESID 101 (D): CB 38.195 38.195 40.556 -2.361 RESID 101 (D): H 8.395 8.395 8.198 0.197 RESID 102 (M): N 118.859 118.859 117.269 1.590 RESID 102 (M): HA 4.313 4.313 3.981 0.332 RESID 102 (M): CA 57.680 57.680 59.148 -1.468 RESID 102 (M): CB 32.020 32.020 32.648 -0.627 RESID 102 (M): H 8.248 8.248 7.461 0.787 RESID 103 (E): N 118.086 118.086 117.732 0.354 RESID 103 (E): HA 4.150 4.150 4.173 -0.023 RESID 103 (E): CA 58.359 58.359 58.712 -0.353 RESID 103 (E): CB 27.519 27.519 29.349 -1.830 RESID 103 (E): H 8.282 8.282 8.097 0.185 RESID 104 (A): N 121.093 121.093 122.348 -1.255 RESID 104 (A): HA 4.231 4.231 4.108 0.123 RESID 104 (A): CA 54.215 54.215 54.631 -0.416 RESID 104 (A): CB 17.868 17.868 18.358 -0.489 RESID 104 (A): H 7.903 7.903 8.580 -0.677 RESID 105 (V): N 116.969 116.969 118.261 -1.292 RESID 105 (V): HA 3.880 3.880 3.714 0.166 RESID 105 (V): CA 64.970 64.970 66.672 -1.702 RESID 105 (V): CB 31.085 31.085 31.194 -0.109 RESID 105 (V): H 7.760 7.760 7.688 0.072 RESID 106 (W): N 119.633 119.633 117.124 2.509 RESID 106 (W): HA 4.546 4.546 4.507 0.039 RESID 106 (W): CA 58.960 58.960 59.254 -0.294 RESID 106 (W): CB 29.306 29.306 29.087 0.219 RESID 106 (W): H 7.970 7.970 7.342 0.628 RESID 107 (K): N 115.938 115.938 117.679 -1.741 RESID 107 (K): HA 4.044 4.044 4.200 -0.156 RESID 107 (K): CA 58.020 58.020 58.718 -0.698 RESID 107 (K): CB 32.179 32.179 32.763 -0.584 RESID 107 (K): H 7.954 7.954 7.774 0.180 RESID 108 (E): N 116.195 116.195 116.316 -0.121 RESID 108 (E): HA 4.397 4.397 4.338 0.059 RESID 108 (E): CA 55.570 55.570 55.727 -0.157 RESID 108 (E): CB 28.459 28.459 30.637 -2.178 RESID 108 (E): H 7.739 7.739 7.902 -0.163 RESID 109 (A): N 122.554 122.554 119.824 2.730 RESID 109 (A): HA 4.300 4.300 4.056 0.244 RESID 109 (A): CA 52.259 52.259 52.882 -0.623 RESID 109 (A): CB 18.751 18.751 18.089 0.662 RESID 109 (A): H 7.820 7.820 7.112 0.708 RESID 110 (K): N 118.430 118.430 119.535 -1.105 RESID 110 (K): HA 4.559 4.559 4.597 -0.038 RESID 110 (K): CA 53.876 53.876 59.262 -5.386 RESID 110 (K): CB 31.678 31.678 29.895 1.783 RESID 110 (K): H 7.953 7.953 8.846 -0.893 RESID 111 (P): HA 4.292 4.292 4.246 0.046 RESID 111 (P): CA 64.121 64.121 65.876 -1.755 RESID 111 (P): CB 31.332 31.332 31.243 0.089 RESID 112 (E): N 117.313 117.313 117.892 -0.579 RESID 112 (E): HA 4.177 4.177 4.088 0.089 RESID 112 (E): CA 57.597 57.597 59.047 -1.450 RESID 112 (E): CB 27.950 27.950 29.748 -1.798 RESID 112 (E): H 8.883 8.883 7.669 1.214 RESID 113 (D): N 118.516 118.516 118.211 0.305 RESID 113 (D): HA 4.668 4.668 4.472 0.196 RESID 113 (D): CA 53.950 53.950 55.988 -2.038 RESID 113 (D): CB 38.957 38.957 40.699 -1.742 RESID 113 (D): H 8.136 8.136 8.204 -0.068 RESID 114 (L): N 119.719 119.719 117.592 2.127 RESID 114 (L): HA 4.288 4.288 4.285 0.003 RESID 114 (L): CA 56.079 56.079 57.264 -1.185 RESID 114 (L): CB 41.591 41.591 40.812 0.779 RESID 114 (L): H 8.006 8.006 7.940 0.066 RESID 115 (M): N 116.625 116.625 117.756 -1.131 RESID 115 (M): HA 4.385 4.385 4.075 0.310 RESID 115 (M): CA 56.410 56.410 59.111 -2.701 RESID 115 (M): CB 31.848 31.848 32.362 -0.514 RESID 115 (M): H 8.063 8.063 7.924 0.139 RESID 116 (D): N 118.258 118.258 118.178 0.080 RESID 116 (D): HA 4.762 4.762 4.396 0.366 RESID 116 (D): CA 58.450 58.450 57.763 0.687 RESID 116 (D): CB 38.880 38.880 40.700 -1.820 RESID 116 (D): H 8.063 8.063 8.043 0.020 RESID 117 (S): N 112.500 112.500 116.567 -4.067 RESID 117 (S): HA 4.218 4.218 4.178 0.040 RESID 117 (S): CA 63.110 63.110 61.949 1.161 RESID 117 (S): CB 68.788 68.788 63.042 5.746 RESID 117 (S): H 8.225 8.225 7.395 0.830 RESID 118 (K): N 122.382 122.382 122.129 0.253 RESID 118 (K): HA 4.350 4.350 4.024 0.326 RESID 118 (K): CA 58.197 58.197 59.349 -1.152 RESID 118 (K): CB 31.840 31.840 32.261 -0.421 RESID 118 (K): H 8.738 8.738 7.613 1.125 RESID 119 (L): N 117.828 117.828 120.389 -2.561 RESID 119 (L): HA 4.186 4.186 4.129 0.057 RESID 119 (L): CA 56.834 56.834 58.105 -1.271 RESID 119 (L): CB 41.070 41.070 42.076 -1.006 RESID 119 (L): H 8.223 8.223 7.563 0.660 RESID 120 (R): N 119.031 119.031 119.259 -0.228 RESID 120 (R): HA 4.091 4.091 4.318 -0.227 RESID 120 (R): CA 59.546 59.546 59.871 -0.325 RESID 120 (R): CB 29.120 29.120 30.254 -1.134 RESID 120 (R): H 8.099 8.099 7.848 0.251 RESID 121 (C): N 116.539 116.539 117.531 -0.992 RESID 121 (C): HA 4.395 4.395 4.359 0.036 RESID 121 (C): CA 61.417 61.417 64.040 -2.623 RESID 121 (C): CB 26.250 26.250 27.669 -1.419 RESID 121 (C): H 7.970 7.970 8.927 -0.957 RESID 122 (V): N 119.891 119.891 120.419 -0.528 RESID 122 (V): HA 3.762 3.762 3.857 -0.095 RESID 122 (V): CA 65.900 65.900 65.515 0.385 RESID 122 (V): CB 30.910 30.910 31.815 -0.905 RESID 122 (V): H 7.809 7.809 7.841 -0.032 RESID 123 (F): N 119.203 119.203 120.671 -1.468 RESID 123 (F): HA 4.293 4.293 4.254 0.039 RESID 123 (F): CA 60.993 60.993 61.477 -0.484 RESID 123 (F): CB 38.202 38.202 39.788 -1.586 RESID 123 (F): H 8.104 8.104 8.075 0.029 RESID 124 (E): N 117.570 117.570 118.935 -1.365 RESID 124 (E): HA 4.054 4.054 4.177 -0.123 RESID 124 (E): CA 58.620 58.620 57.982 0.638 RESID 124 (E): CB 27.950 27.950 30.289 -2.339 RESID 124 (E): H 8.394 8.394 7.820 0.574 N HA C CA CB H RESID 3 (K): -1.085 0.508 ----- 0.207 1.429 0.339 RESID 4 (V): -0.839 0.239 ----- -1.643 -0.173 -0.059 RESID 5 (E): -0.057 0.295 ----- -1.963 -1.288 -0.262 RESID 6 (Q): 2.085 0.137 ----- -1.062 -0.348 -0.231 RESID 7 (V): 4.196 -0.091 ----- -0.177 0.009 -0.367 RESID 8 (L): 0.188 0.355 ----- -1.564 -0.920 0.040 RESID 9 (S): 5.018 0.566 ----- -0.975 1.346 0.165 RESID 10 (L): 4.475 0.303 ----- -1.622 0.270 -0.066 RESID 11 (E): 1.008 -0.176 ----- -4.059 -0.557 -0.302 RESID 12 (P): ----- -0.196 ----- 1.299 -0.540 ----- RESID 13 (Q): -3.466 0.492 ----- -0.600 -0.492 0.108 RESID 14 (H): 1.508 0.455 ----- -1.044 -1.499 0.333 RESID 15 (E): -0.013 -0.372 ----- 0.232 -1.467 -0.270 RESID 16 (L): 0.823 0.554 ----- -2.234 0.630 -0.106 RESID 17 (K): 4.748 -0.130 ----- -1.922 0.325 -0.269 RESID 18 (F): 3.182 0.676 ----- -3.319 0.915 0.262 RESID 19 (R): -3.051 0.319 ----- -1.114 2.504 -0.137 RESID 20 (G): -4.633 ----- ----- -0.497 ----- 0.050 RESID 21 (P): ----- 0.425 ----- -2.095 -0.389 ----- RESID 22 (F): 2.955 0.238 ----- -2.553 -0.633 0.998 RESID 23 (T): -1.463 0.300 ----- -2.466 -0.093 -0.146 RESID 24 (D): -0.455 0.203 ----- -2.599 -2.489 -0.213 RESID 25 (V): 1.714 0.224 ----- -2.011 0.072 0.405 RESID 26 (V): 4.500 0.450 ----- -3.364 0.329 0.432 RESID 27 (T): -1.958 0.447 ----- -3.920 0.444 0.414 RESID 28 (T): -4.960 0.444 ----- -2.760 0.043 0.717 RESID 29 (N): -1.799 -0.036 ----- 1.826 -10.383 0.013 RESID 30 (L): -1.151 0.464 ----- -2.475 -3.558 -0.140 RESID 31 (K): 0.363 0.023 ----- 1.095 1.162 0.205 RESID 32 (L): -5.014 0.129 ----- -0.539 2.008 0.101 RESID 33 (G): 0.286 ----- ----- -0.904 ----- 0.026 RESID 34 (N): 2.102 -0.067 ----- -1.692 -3.856 0.014 RESID 35 (P): ----- -0.375 ----- 0.666 -0.650 ----- RESID 36 (T): -5.190 0.111 ----- 0.117 1.325 -0.628 RESID 37 (D): -2.132 0.514 ----- -2.170 -1.688 -0.015 RESID 38 (R): 7.133 0.364 ----- -1.121 1.775 0.050 RESID 39 (N): -2.340 0.119 ----- -0.642 -1.616 0.024 RESID 40 (V): -0.312 -0.077 ----- -0.326 -0.548 0.302 RESID 41 (C): 3.457 0.141 ----- -0.527 -2.930 0.894 RESID 42 (F): 6.982 0.070 ----- -0.785 -0.633 -0.140 RESID 43 (K): -0.633 0.090 ----- -0.978 2.614 -0.089 RESID 44 (V): 6.062 0.649 ----- -1.076 1.664 -0.458 RESID 45 (K): 5.945 0.188 ----- -1.765 -0.561 0.276 RESID 46 (T): -0.450 0.462 ----- -3.212 0.651 -0.074 RESID 47 (T): 1.261 0.614 ----- -2.028 0.218 0.496 RESID 48 (A): 4.247 -0.124 ----- 0.087 -3.582 0.421 RESID 52 (Y): ----- -0.290 ----- 0.594 -0.392 ----- RESID 53 (C): -0.721 0.088 ----- -0.980 -0.969 -0.118 RESID 54 (V): 4.096 -0.181 ----- 1.090 -1.254 0.631 RESID 55 (R): -2.023 0.184 ----- 0.338 3.034 -0.425 RESID 56 (S): 1.948 -0.025 ----- -0.451 0.816 0.140 RESID 57 (N): 2.677 0.251 ----- -1.507 -0.201 0.268 RESID 58 (S): 0.973 0.258 ----- -0.851 -0.239 0.850 RESID 59 (G): 0.838 ----- ----- 0.109 ----- 0.244 RESID 60 (I): -0.527 0.727 ----- -2.035 2.444 -0.138 RESID 61 (I): 0.384 0.440 ----- -2.741 1.439 -0.211 RESID 62 (D): 2.983 0.316 ----- 5.587 -0.386 0.258 RESID 63 (A): 2.140 0.294 ----- -1.366 -0.106 0.263 RESID 64 (G): 25.104 ----- ----- 0.209 ----- 0.965 RESID 65 (A): -1.736 0.823 ----- -1.694 0.380 0.677 RESID 66 (S): -1.116 -0.139 ----- 0.902 0.696 0.662 RESID 67 (I): 1.046 0.503 ----- -3.430 1.139 0.336 RESID 68 (N): 4.906 0.542 ----- -3.028 0.027 0.263 RESID 69 (V): 2.796 0.068 ----- -0.433 -0.674 0.666 RESID 70 (S): 2.726 -0.191 ----- ----- ----- 0.077 RESID 71 (V): 2.700 0.330 ----- ----- ----- -0.009 RESID 74 (Q): 0.201 0.440 ----- ----- ----- -0.040 RESID 75 (P): ----- -0.309 ----- 1.134 0.961 ----- RESID 76 (F): -7.928 0.717 ----- -4.707 0.184 -0.515 RESID 77 (D): 1.391 0.567 ----- -1.868 0.057 -0.638 RESID 78 (Y): 7.611 0.394 ----- -0.095 2.427 -0.564 RESID 79 (D): 0.533 0.376 ----- -2.792 -1.638 -0.225 RESID 80 (P): ----- -0.134 ----- -0.178 1.222 ----- RESID 81 (N): -2.822 0.021 ----- 0.089 -1.985 0.029 RESID 82 (E): -4.214 0.261 ----- -2.581 -1.512 -0.897 RESID 83 (K): 1.318 0.233 ----- -2.356 -0.318 0.386 RESID 84 (S): 2.086 0.396 ----- -1.902 -0.166 -0.871 RESID 85 (K): 0.471 0.015 ----- -1.941 -0.888 0.516 RESID 86 (H): 4.572 0.423 ----- -1.187 -0.875 -0.331 RESID 87 (K): 3.205 0.071 ----- 1.896 -2.308 0.220 RESID 88 (F): -0.973 0.357 ----- -3.672 -0.356 -0.147 RESID 89 (M): 4.111 0.544 ----- -2.054 0.722 0.104 RESID 90 (V): 1.767 0.264 ----- -0.835 0.645 0.132 RESID 91 (Q): 1.149 0.163 ----- -1.415 0.102 1.171 RESID 92 (S): 1.085 0.358 ----- -1.095 0.335 0.470 RESID 93 (M): -1.691 0.217 ----- -2.289 -0.374 0.280 RESID 94 (F): 0.726 0.607 ----- -0.570 1.433 0.401 RESID 95 (A): 3.959 0.392 ----- -0.765 0.395 1.332 RESID 96 (P): ----- 0.442 ----- -1.376 -0.248 ----- RESID 97 (T): 0.908 0.407 ----- -2.947 0.595 0.168 RESID 98 (D): 0.182 0.259 ----- -3.642 -1.954 0.127 RESID 99 (T): 0.667 0.430 ----- -2.111 -0.034 0.765 RESID 100 (S): 1.206 0.256 ----- -0.250 -0.204 0.690 RESID 101 (D): -1.118 0.423 ----- -2.070 -2.361 0.197 RESID 102 (M): 1.590 0.332 ----- -1.468 -0.627 0.787 RESID 103 (E): 0.354 -0.023 ----- -0.353 -1.830 0.185 RESID 104 (A): -1.255 0.123 ----- -0.416 -0.489 -0.677 RESID 105 (V): -1.292 0.166 ----- -1.702 -0.109 0.072 RESID 106 (W): 2.509 0.039 ----- -0.294 0.219 0.628 RESID 107 (K): -1.741 -0.156 ----- -0.698 -0.584 0.180 RESID 108 (E): -0.121 0.059 ----- -0.157 -2.178 -0.163 RESID 109 (A): 2.730 0.244 ----- -0.623 0.662 0.708 RESID 110 (K): -1.105 -0.038 ----- -5.386 1.783 -0.893 RESID 111 (P): ----- 0.046 ----- -1.755 0.089 ----- RESID 112 (E): -0.579 0.089 ----- -1.450 -1.798 1.214 RESID 113 (D): 0.305 0.196 ----- -2.038 -1.742 -0.068 RESID 114 (L): 2.127 0.003 ----- -1.185 0.779 0.066 RESID 115 (M): -1.131 0.310 ----- -2.701 -0.514 0.139 RESID 116 (D): 0.080 0.366 ----- 0.687 -1.820 0.020 RESID 117 (S): -4.067 0.040 ----- 1.161 5.746 0.830 RESID 118 (K): 0.253 0.326 ----- -1.152 -0.421 1.125 RESID 119 (L): -2.561 0.057 ----- -1.271 -1.006 0.660 RESID 120 (R): -0.228 -0.227 ----- -0.325 -1.134 0.251 RESID 121 (C): -0.992 0.036 ----- -2.623 -1.419 -0.957 RESID 122 (V): -0.528 -0.095 ----- 0.385 -0.905 -0.032 RESID 123 (F): -1.468 0.039 ----- -0.484 -1.586 0.029 RESID 124 (E): -1.365 -0.123 ----- 0.638 -2.339 0.574 DATA CS_STAT_INFO N RMS: 3.710 ppm Count: 110 Average Difference: -0.862 +/- 3.625 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 119 Average Difference: -0.213 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.912 ppm Count: 115 Average Difference: 1.166 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 1.756 ppm Count: 111 Average Difference: 0.285 +/- 1.740 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 110 Average Difference: -0.150 +/- 0.460 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 124.186 3.782 RESID 2 (A): HA 4.491 4.491 4.748 -0.257 RESID 2 (A): CA 52.320 52.320 51.493 0.827 RESID 2 (A): CB 18.810 18.810 21.194 -2.384 RESID 2 (A): H 8.793 8.793 8.392 0.401 RESID 3 (K): N 120.234 120.234 121.711 -1.477 RESID 3 (K): HA 4.395 4.395 4.227 0.168 RESID 3 (K): CA 56.913 56.913 56.330 0.583 RESID 3 (K): CB 32.120 32.120 31.847 0.273 RESID 3 (K): H 8.623 8.623 8.441 0.182 RESID 4 (V): N 119.633 119.633 127.660 -8.027 RESID 4 (V): HA 3.893 3.893 3.535 0.358 RESID 4 (V): CA 64.480 64.480 66.507 -2.026 RESID 4 (V): CB 31.270 31.270 31.633 -0.363 RESID 4 (V): H 8.468 8.468 8.767 -0.299 RESID 5 (E): N 119.289 119.289 119.344 -0.055 RESID 5 (E): HA 4.425 4.425 4.146 0.279 RESID 5 (E): CA 57.770 57.770 59.745 -1.975 RESID 5 (E): CB 27.920 27.920 28.856 -0.936 RESID 5 (E): H 8.314 8.314 8.672 -0.358 RESID 6 (Q): N 119.030 119.030 117.458 1.572 RESID 6 (Q): HA 4.292 4.292 4.163 0.129 RESID 6 (Q): CA 57.435 57.435 58.248 -0.813 RESID 6 (Q): CB 28.374 28.374 28.985 -0.611 RESID 6 (Q): H 8.097 8.097 8.296 -0.199 RESID 7 (V): N 118.687 118.687 118.004 0.683 RESID 7 (V): HA 3.986 3.986 3.843 0.143 RESID 7 (V): CA 63.619 63.619 64.283 -0.664 RESID 7 (V): CB 31.678 31.678 31.999 -0.321 RESID 7 (V): H 7.974 7.974 8.282 -0.308 RESID 8 (L): N 120.406 120.406 119.740 0.666 RESID 8 (L): HA 4.352 4.352 3.957 0.395 RESID 8 (L): CA 55.480 55.480 57.771 -2.291 RESID 8 (L): CB 41.400 41.400 42.235 -0.835 RESID 8 (L): H 8.039 8.039 8.201 -0.162 RESID 9 (S): N 114.418 114.418 109.503 4.915 RESID 9 (S): HA 4.501 4.501 4.133 0.368 RESID 9 (S): CA 58.510 58.510 59.965 -1.455 RESID 9 (S): CB 63.210 63.210 62.346 0.864 RESID 9 (S): H 7.974 7.974 7.986 -0.012 RESID 10 (L): N 122.211 122.211 118.366 3.845 RESID 10 (L): HA 4.444 4.444 4.471 -0.027 RESID 10 (L): CA 54.650 54.650 56.289 -1.639 RESID 10 (L): CB 42.170 42.170 42.044 0.126 RESID 10 (L): H 7.946 7.946 8.135 -0.189 RESID 11 (E): N 119.398 119.398 118.123 1.275 RESID 11 (E): HA 4.055 4.055 4.262 -0.207 RESID 11 (E): CA 54.010 54.010 58.842 -4.832 RESID 11 (E): CB 27.950 27.950 28.704 -0.754 RESID 11 (E): H 8.077 8.077 8.414 -0.337 RESID 12 (P): HA 4.485 4.485 4.545 -0.060 RESID 12 (P): CA 63.535 63.535 62.555 0.980 RESID 12 (P): CB 31.332 31.332 30.433 0.899 RESID 13 (Q): N 118.344 118.344 120.952 -2.608 RESID 13 (Q): HA 4.280 4.280 3.615 0.665 RESID 13 (Q): CA 56.209 56.209 57.770 -1.561 RESID 13 (Q): CB 28.230 28.230 28.516 -0.286 RESID 13 (Q): H 8.675 8.675 8.118 0.557 RESID 14 (H): N 117.141 117.141 114.957 2.184 RESID 14 (H): HA 4.785 4.785 4.955 -0.170 RESID 14 (H): CA 54.993 54.993 53.373 1.621 RESID 14 (H): CB 28.608 28.608 31.369 -2.760 RESID 14 (H): H 8.284 8.284 7.375 0.909 RESID 15 (E): N 119.547 119.547 119.890 -0.343 RESID 15 (E): HA 4.421 4.421 3.700 0.721 RESID 15 (E): CA 55.900 55.900 56.711 -0.811 RESID 15 (E): CB 28.797 28.797 28.937 -0.140 RESID 15 (E): H 8.344 8.344 8.576 -0.232 RESID 16 (L): N 122.211 122.211 125.751 -3.540 RESID 16 (L): HA 4.421 4.421 3.912 0.509 RESID 16 (L): CA 54.720 54.720 55.913 -1.193 RESID 16 (L): CB 41.845 41.845 41.847 -0.002 RESID 16 (L): H 8.258 8.258 9.048 -0.790 RESID 17 (K): N 121.008 121.008 121.361 -0.353 RESID 17 (K): HA 4.409 4.409 3.850 0.559 RESID 17 (K): CA 55.570 55.570 57.859 -2.289 RESID 17 (K): CB 32.525 32.525 32.259 0.266 RESID 17 (K): H 8.092 8.092 8.300 -0.208 RESID 18 (F): N 119.805 119.805 116.027 3.778 RESID 18 (F): HA 4.737 4.737 3.926 0.811 RESID 18 (F): CA 57.265 57.265 62.081 -4.816 RESID 18 (F): CB 39.388 39.388 37.812 1.577 RESID 18 (F): H 8.183 8.183 8.521 -0.338 RESID 19 (R): N 121.010 121.010 119.037 1.973 RESID 19 (R): HA 4.456 4.456 4.840 -0.384 RESID 19 (R): CA 55.810 55.810 56.980 -1.170 RESID 19 (R): CB 30.613 30.613 31.941 -1.328 RESID 19 (R): H 8.283 8.283 8.594 -0.311 RESID 20 (G): N 109.321 109.321 109.805 -0.484 RESID 20 (G): CA 44.890 44.890 48.404 -3.514 RESID 20 (G): H 8.204 8.204 8.250 -0.046 RESID 21 (P): HA 4.544 4.544 4.124 0.420 RESID 21 (P): CA 63.530 63.530 65.413 -1.883 RESID 21 (P): CB 31.254 31.254 31.345 -0.091 RESID 22 (F): N 118.773 118.773 116.478 2.295 RESID 22 (F): HA 4.538 4.538 4.260 0.278 RESID 22 (F): CA 58.960 58.960 61.445 -2.485 RESID 22 (F): CB 38.618 38.618 38.861 -0.243 RESID 22 (F): H 8.505 8.505 9.026 -0.521 RESID 23 (T): N 112.672 112.672 114.269 -1.597 RESID 23 (T): HA 4.338 4.338 3.928 0.410 RESID 23 (T): CA 63.953 63.953 65.675 -1.722 RESID 23 (T): CB 68.510 68.510 68.406 0.104 RESID 23 (T): H 8.150 8.150 7.824 0.326 RESID 24 (D): N 121.093 121.093 120.340 0.753 RESID 24 (D): HA 4.668 4.668 4.466 0.202 RESID 24 (D): CA 54.893 54.893 57.354 -2.461 RESID 24 (D): CB 38.880 38.880 41.217 -2.337 RESID 24 (D): H 8.238 8.238 8.316 -0.078 RESID 25 (V): N 119.289 119.289 119.231 0.058 RESID 25 (V): HA 4.044 4.044 3.767 0.277 RESID 25 (V): CA 63.830 63.830 65.936 -2.106 RESID 25 (V): CB 31.640 31.640 31.888 -0.248 RESID 25 (V): H 7.900 7.900 7.287 0.613 RESID 26 (V): N 119.547 119.547 119.837 -0.290 RESID 26 (V): HA 4.016 4.016 3.549 0.467 RESID 26 (V): CA 63.230 63.230 67.071 -3.841 RESID 26 (V): CB 31.030 31.030 31.065 -0.035 RESID 26 (V): H 7.903 7.903 7.653 0.250 RESID 27 (T): N 115.078 115.078 114.409 0.669 RESID 27 (T): HA 4.409 4.409 3.934 0.475 RESID 27 (T): CA 63.564 63.564 67.595 -4.031 RESID 27 (T): CB 68.770 68.770 68.142 0.628 RESID 27 (T): H 8.012 8.012 7.930 0.082 RESID 28 (T): N 113.016 113.016 117.863 -4.847 RESID 28 (T): HA 4.409 4.409 4.267 0.142 RESID 28 (T): CA 63.564 63.564 65.853 -2.289 RESID 28 (T): CB 68.770 68.770 68.621 0.149 RESID 28 (T): H 8.191 8.191 7.570 0.621 RESID 29 (N): N 117.740 117.740 120.186 -2.446 RESID 29 (N): HA 4.421 4.421 4.496 -0.075 RESID 29 (N): CA 57.770 57.770 56.093 1.677 RESID 29 (N): CB 27.858 27.858 38.561 -10.703 RESID 29 (N): H 8.335 8.335 8.244 0.091 RESID 30 (L): N 118.687 118.687 121.698 -3.011 RESID 30 (L): HA 4.669 4.669 4.097 0.572 RESID 30 (L): CA 54.469 54.469 57.958 -3.489 RESID 30 (L): CB 38.620 38.620 41.554 -2.934 RESID 30 (L): H 8.140 8.140 8.529 -0.389 RESID 31 (K): N 119.719 119.719 116.556 3.163 RESID 31 (K): HA 4.411 4.411 4.364 0.047 RESID 31 (K): CA 55.655 55.655 55.017 0.638 RESID 31 (K): CB 31.670 31.670 32.507 -0.837 RESID 31 (K): H 8.011 8.011 7.778 0.233 RESID 32 (L): N 121.093 121.093 120.968 0.125 RESID 32 (L): HA 4.414 4.414 3.968 0.446 RESID 32 (L): CA 54.505 54.505 55.976 -1.471 RESID 32 (L): CB 42.180 42.180 40.326 1.854 RESID 32 (L): H 8.147 8.147 8.327 -0.180 RESID 33 (G): N 107.946 107.946 103.083 4.863 RESID 33 (G): CA 44.550 44.550 44.529 0.021 RESID 33 (G): H 8.313 8.313 7.815 0.498 RESID 34 (N): N 119.031 119.031 117.684 1.347 RESID 34 (N): HA 5.051 5.051 4.447 0.604 RESID 34 (N): CA 50.780 50.780 53.710 -2.930 RESID 34 (N): CB 38.530 38.530 38.305 0.225 RESID 34 (N): H 8.354 8.354 7.952 0.402 RESID 35 (P): HA 4.546 4.546 4.456 0.090 RESID 35 (P): CA 63.530 63.530 63.688 -0.158 RESID 35 (P): CB 31.417 31.417 30.129 1.288 RESID 36 (T): N 111.899 111.899 114.406 -2.507 RESID 36 (T): HA 4.362 4.362 4.524 -0.162 RESID 36 (T): CA 62.010 62.010 60.683 1.327 RESID 36 (T): CB 69.040 69.040 70.557 -1.517 RESID 36 (T): H 8.135 8.135 7.901 0.234 RESID 37 (D): N 121.265 121.265 118.049 3.216 RESID 37 (D): HA 4.738 4.738 4.129 0.609 RESID 37 (D): CA 53.530 53.530 55.880 -2.349 RESID 37 (D): CB 39.380 39.380 40.142 -0.762 RESID 37 (D): H 8.170 8.170 8.482 -0.312 RESID 38 (R): N 120.320 120.320 119.557 0.763 RESID 38 (R): HA 4.350 4.350 4.443 -0.093 RESID 38 (R): CA 55.994 55.994 54.758 1.236 RESID 38 (R): CB 30.060 30.060 32.862 -2.802 RESID 38 (R): H 8.190 8.190 7.849 0.341 RESID 39 (N): N 118.859 118.859 115.958 2.901 RESID 39 (N): HA 4.785 4.785 4.483 0.302 RESID 39 (N): CA 53.114 53.114 53.855 -0.741 RESID 39 (N): CB 38.370 38.370 39.141 -0.771 RESID 39 (N): H 8.417 8.417 8.088 0.329 RESID 40 (V): N 119.416 119.416 118.332 1.084 RESID 40 (V): HA 4.177 4.177 3.852 0.325 RESID 40 (V): CA 62.433 62.433 63.317 -0.884 RESID 40 (V): CB 32.100 32.100 32.202 -0.102 RESID 40 (V): H 8.037 8.037 8.540 -0.503 RESID 41 (C): N 121.046 121.046 116.324 4.722 RESID 41 (C): HA 4.500 4.500 4.063 0.437 RESID 41 (C): CA 58.621 58.621 60.407 -1.786 RESID 41 (C): CB 27.181 27.181 27.617 -0.436 RESID 41 (C): H 8.275 8.275 8.260 0.015 RESID 42 (F): N 121.523 121.523 115.216 6.307 RESID 42 (F): HA 4.716 4.716 4.732 -0.016 RESID 42 (F): CA 57.689 57.689 59.221 -1.532 RESID 42 (F): CB 39.134 39.134 40.912 -1.778 RESID 42 (F): H 8.255 8.255 8.324 -0.069 RESID 43 (K): N 121.953 121.953 122.960 -1.007 RESID 43 (K): HA 4.424 4.424 4.223 0.201 RESID 43 (K): CA 55.994 55.994 57.325 -1.331 RESID 43 (K): CB 32.779 32.779 31.978 0.801 RESID 43 (K): H 8.177 8.177 8.280 -0.103 RESID 44 (V): N 120.578 120.578 122.266 -1.688 RESID 44 (V): HA 4.177 4.177 3.836 0.341 RESID 44 (V): CA 62.264 62.264 65.358 -3.094 RESID 44 (V): CB 32.186 32.186 31.635 0.551 RESID 44 (V): H 8.118 8.118 8.796 -0.678 RESID 45 (K): N 124.187 124.187 118.375 5.812 RESID 45 (K): HA 4.476 4.476 4.095 0.381 RESID 45 (K): CA 56.164 56.164 58.941 -2.777 RESID 45 (K): CB 32.520 32.520 31.046 1.474 RESID 45 (K): H 8.404 8.404 9.022 -0.618 RESID 46 (T): N 114.649 114.649 115.808 -1.159 RESID 46 (T): HA 4.491 4.491 4.642 -0.151 RESID 46 (T): CA 61.247 61.247 61.047 0.200 RESID 46 (T): CB 69.381 69.381 68.211 1.170 RESID 46 (T): H 8.135 8.135 8.064 0.071 RESID 47 (T): N 116.109 116.109 118.362 -2.253 RESID 47 (T): HA 4.436 4.436 4.147 0.289 RESID 47 (T): CA 61.240 61.240 62.851 -1.611 RESID 47 (T): CB 69.384 69.384 69.130 0.254 RESID 47 (T): H 8.110 8.110 7.454 0.656 RESID 48 (A): N 127.109 127.109 129.517 -2.408 RESID 48 (A): HA 4.668 4.668 4.601 0.067 RESID 48 (A): CA 50.400 50.400 48.730 1.671 RESID 48 (A): CB 17.610 17.610 18.980 -1.370 RESID 48 (A): H 8.303 8.303 8.300 0.003 RESID 52 (Y): HA 4.678 4.678 4.227 0.451 RESID 52 (Y): CA 58.343 58.343 59.347 -1.004 RESID 52 (Y): CB 38.710 38.710 37.918 0.792 RESID 53 (C): N 119.633 119.633 121.238 -1.605 RESID 53 (C): HA 4.641 4.641 4.285 0.356 RESID 53 (C): CA 57.858 57.858 58.891 -1.033 RESID 53 (C): CB 27.696 27.696 27.556 0.140 RESID 53 (C): H 8.229 8.229 8.597 -0.368 RESID 54 (V): N 121.265 121.265 121.916 -0.651 RESID 54 (V): HA 4.231 4.231 4.628 -0.397 RESID 54 (V): CA 62.179 62.179 61.558 0.621 RESID 54 (V): CB 32.186 32.186 33.989 -1.804 RESID 54 (V): H 8.225 8.225 7.774 0.451 RESID 55 (R): N 123.330 123.330 120.040 3.290 RESID 55 (R): HA 4.491 4.491 4.792 -0.301 RESID 55 (R): CA 55.486 55.486 55.820 -0.334 RESID 55 (R): CB 30.492 30.492 31.678 -1.186 RESID 55 (R): H 8.430 8.430 8.725 -0.295 RESID 56 (S): N 116.367 116.367 111.145 5.222 RESID 56 (S): HA 4.518 4.518 4.697 -0.179 RESID 56 (S): CA 57.943 57.943 58.137 -0.194 RESID 56 (S): CB 63.619 63.619 63.148 0.471 RESID 56 (S): H 8.357 8.357 7.763 0.594 RESID 57 (N): N 120.578 120.578 119.394 1.184 RESID 57 (N): HA 4.846 4.846 4.709 0.137 RESID 57 (N): CA 52.760 52.760 54.920 -2.160 RESID 57 (N): CB 38.534 38.534 38.824 -0.290 RESID 57 (N): H 8.547 8.547 8.352 0.195 RESID 58 (S): N 115.508 115.508 113.051 2.457 RESID 58 (S): HA 4.505 4.505 4.440 0.065 RESID 58 (S): CA 58.620 58.620 59.910 -1.290 RESID 58 (S): CB 63.365 63.365 65.286 -1.921 RESID 58 (S): H 8.326 8.326 7.907 0.419 RESID 59 (G): N 110.610 110.610 109.426 1.184 RESID 59 (G): CA 45.230 45.230 44.776 0.454 RESID 59 (G): H 8.469 8.469 8.059 0.410 RESID 60 (I): N 120.062 120.062 115.091 4.971 RESID 60 (I): HA 4.186 4.186 3.437 0.749 RESID 60 (I): CA 62.010 62.010 63.735 -1.725 RESID 60 (I): CB 38.200 38.200 36.671 1.529 RESID 60 (I): H 8.198 8.198 8.095 0.103 RESID 61 (I): N 120.836 120.836 119.818 1.018 RESID 61 (I): HA 4.177 4.177 3.791 0.386 RESID 61 (I): CA 61.162 61.162 64.714 -3.552 RESID 61 (I): CB 38.117 38.117 37.982 0.135 RESID 61 (I): H 8.046 8.046 8.217 -0.171 RESID 62 (D): N 121.867 121.867 119.834 2.033 RESID 62 (D): HA 4.709 4.709 4.687 0.022 RESID 62 (D): CA 61.247 61.247 57.331 3.917 RESID 62 (D): CB 39.049 39.049 40.168 -1.119 RESID 62 (D): H 8.351 8.351 8.508 -0.157 RESID 63 (A): N 123.757 123.757 121.524 2.233 RESID 63 (A): HA 4.341 4.341 4.459 -0.118 RESID 63 (A): CA 52.944 52.944 53.660 -0.716 RESID 63 (A): CB 18.460 18.460 18.247 0.213 RESID 63 (A): H 8.255 8.255 8.140 0.115 RESID 64 (G): N 128.656 128.656 106.128 22.528 RESID 64 (G): CA 45.400 45.400 45.805 -0.405 RESID 64 (G): H 8.445 8.445 7.823 0.622 RESID 65 (A): N 122.297 122.297 123.703 -1.406 RESID 65 (A): HA 4.436 4.436 4.481 -0.045 RESID 65 (A): CA 52.350 52.350 53.032 -0.682 RESID 65 (A): CB 18.880 18.880 18.648 0.232 RESID 65 (A): H 8.028 8.028 7.831 0.197 RESID 66 (S): N 113.618 113.618 113.922 -0.304 RESID 66 (S): HA 4.573 4.573 4.725 -0.152 RESID 66 (S): CA 58.234 58.234 59.247 -1.013 RESID 66 (S): CB 63.590 63.590 63.069 0.521 RESID 66 (S): H 8.182 8.182 7.775 0.407 RESID 67 (I): N 120.836 120.836 119.977 0.859 RESID 67 (I): HA 4.272 4.272 4.061 0.211 RESID 67 (I): CA 60.560 60.560 62.233 -1.673 RESID 67 (I): CB 38.370 38.370 38.142 0.227 RESID 67 (I): H 7.965 7.965 7.285 0.680 RESID 68 (N): N 122.812 122.812 114.440 8.372 RESID 68 (N): HA 4.942 4.942 4.234 0.708 RESID 68 (N): CA 52.260 52.260 55.276 -3.016 RESID 68 (N): CB 38.200 38.200 36.759 1.441 RESID 68 (N): H 8.361 8.361 7.790 0.572 RESID 69 (V): N 120.922 120.922 115.961 4.961 RESID 69 (V): HA 4.013 4.013 3.852 0.161 RESID 69 (V): CA 63.780 63.780 64.356 -0.576 RESID 69 (V): CB 31.586 31.586 31.540 0.046 RESID 69 (V): H 8.522 8.522 8.231 0.291 RESID 70 (S): N 116.281 116.281 114.221 2.060 RESID 70 (S): HA 4.300 4.300 3.994 0.306 RESID 70 (S): H 8.426 8.426 8.225 0.201 RESID 71 (V): N 119.763 119.763 115.470 4.293 RESID 71 (V): HA 4.091 4.091 3.987 0.104 RESID 71 (V): H 7.721 7.721 7.591 0.130 RESID 74 (Q): N 121.437 121.437 114.407 7.030 RESID 74 (Q): HA 4.723 4.723 4.658 0.065 RESID 74 (Q): H 8.172 8.172 7.747 0.425 RESID 75 (P): HA 4.395 4.395 3.988 0.407 RESID 75 (P): CA 63.530 63.530 63.237 0.293 RESID 75 (P): CB 31.593 31.593 32.044 -0.451 RESID 76 (F): N 115.508 115.508 113.126 2.382 RESID 76 (F): HA 4.655 4.655 4.759 -0.104 RESID 76 (F): CA 57.000 57.000 57.037 -0.037 RESID 76 (F): CB 38.788 38.788 39.290 -0.502 RESID 76 (F): H 7.845 7.845 7.971 -0.126 RESID 77 (D): N 118.687 118.687 118.922 -0.235 RESID 77 (D): HA 4.746 4.746 4.598 0.148 RESID 77 (D): CA 52.690 52.690 54.462 -1.772 RESID 77 (D): CB 38.449 38.449 41.506 -3.057 RESID 77 (D): H 8.127 8.127 8.309 -0.182 RESID 78 (Y): N 120.320 120.320 119.589 0.731 RESID 78 (Y): HA 4.600 4.600 4.560 0.040 RESID 78 (Y): CA 57.260 57.260 58.413 -1.153 RESID 78 (Y): CB 38.710 38.710 38.506 0.204 RESID 78 (Y): H 7.882 7.882 8.091 -0.209 RESID 79 (D): N 122.898 122.898 121.099 1.799 RESID 79 (D): HA 4.956 4.956 4.867 0.089 RESID 79 (D): CA 50.390 50.390 51.676 -1.286 RESID 79 (D): CB 40.250 40.250 42.854 -2.604 RESID 79 (D): H 8.211 8.211 7.919 0.292 RESID 80 (P): HA 4.397 4.397 4.281 0.116 RESID 80 (P): CA 63.443 63.443 64.347 -0.905 RESID 80 (P): CB 31.500 31.500 32.329 -0.829 RESID 81 (N): N 116.711 116.711 118.444 -1.733 RESID 81 (N): HA 4.751 4.751 4.570 0.181 RESID 81 (N): CA 53.198 53.198 53.097 0.101 RESID 81 (N): CB 38.280 38.280 36.586 1.694 RESID 81 (N): H 8.413 8.413 8.472 -0.059 RESID 82 (E): N 120.234 120.234 122.200 -1.966 RESID 82 (E): HA 4.313 4.313 3.924 0.389 RESID 82 (E): CA 56.326 56.326 60.096 -3.770 RESID 82 (E): CB 28.450 28.450 29.719 -1.269 RESID 82 (E): H 7.957 7.957 8.684 -0.727 RESID 83 (K): N 120.836 120.836 119.007 1.829 RESID 83 (K): HA 4.371 4.371 4.088 0.283 RESID 83 (K): CA 56.450 56.450 59.460 -3.010 RESID 83 (K): CB 32.010 32.010 32.354 -0.344 RESID 83 (K): H 8.251 8.251 8.407 -0.156 RESID 84 (S): N 115.078 115.078 112.959 2.119 RESID 84 (S): HA 4.477 4.477 4.423 0.054 RESID 84 (S): CA 58.256 58.256 59.909 -1.653 RESID 84 (S): CB 63.230 63.230 62.780 0.450 RESID 84 (S): H 8.143 8.143 7.929 0.214 RESID 85 (K): N 122.125 122.125 121.916 0.209 RESID 85 (K): HA 4.341 4.341 4.113 0.228 RESID 85 (K): CA 56.164 56.164 58.614 -2.450 RESID 85 (K): CB 32.270 32.270 32.819 -0.549 RESID 85 (K): H 8.155 8.155 7.795 0.360 RESID 86 (H): N 118.172 118.172 114.812 3.360 RESID 86 (H): HA 4.737 4.737 4.374 0.363 RESID 86 (H): CA 54.970 54.970 57.053 -2.083 RESID 86 (H): CB 28.530 28.530 30.315 -1.785 RESID 86 (H): H 8.341 8.341 8.427 -0.086 RESID 87 (K): N 122.125 122.125 118.436 3.689 RESID 87 (K): HA 4.338 4.338 4.752 -0.414 RESID 87 (K): CA 56.503 56.503 54.492 2.011 RESID 87 (K): CB 32.690 32.690 35.015 -2.325 RESID 87 (K): H 8.334 8.334 8.229 0.105 RESID 88 (F): N 120.578 120.578 121.037 -0.459 RESID 88 (F): HA 4.696 4.696 4.371 0.325 RESID 88 (F): CA 57.682 57.682 61.545 -3.863 RESID 88 (F): CB 39.040 39.040 39.542 -0.502 RESID 88 (F): H 8.411 8.411 8.916 -0.505 RESID 89 (M): N 121.867 121.867 116.494 5.373 RESID 89 (M): HA 4.527 4.527 4.330 0.197 RESID 89 (M): CA 55.394 55.394 58.445 -3.051 RESID 89 (M): CB 32.600 32.600 32.844 -0.244 RESID 89 (M): H 8.343 8.343 8.367 -0.024 RESID 90 (V): N 120.148 120.148 117.568 2.580 RESID 90 (V): HA 4.026 4.026 3.842 0.184 RESID 90 (V): CA 63.535 63.535 64.635 -1.100 RESID 90 (V): CB 31.840 31.840 31.324 0.516 RESID 90 (V): H 8.245 8.245 7.945 0.300 RESID 91 (Q): N 120.234 120.234 119.590 0.644 RESID 91 (Q): HA 4.272 4.272 4.081 0.191 RESID 91 (Q): CA 57.000 57.000 58.490 -1.490 RESID 91 (Q): CB 28.450 28.450 28.140 0.310 RESID 91 (Q): H 8.598 8.598 7.977 0.621 RESID 92 (S): N 114.305 114.305 114.105 0.200 RESID 92 (S): HA 4.465 4.465 4.332 0.133 RESID 92 (S): CA 58.960 58.960 60.743 -1.783 RESID 92 (S): CB 63.196 63.196 62.990 0.205 RESID 92 (S): H 8.051 8.051 7.605 0.446 RESID 93 (M): N 120.148 120.148 119.765 0.383 RESID 93 (M): HA 4.341 4.341 4.218 0.123 RESID 93 (M): CA 56.157 56.157 57.897 -1.740 RESID 93 (M): CB 32.680 32.680 32.502 0.178 RESID 93 (M): H 8.031 8.031 7.912 0.119 RESID 94 (F): N 116.281 116.281 119.827 -3.546 RESID 94 (F): HA 4.778 4.778 4.198 0.580 RESID 94 (F): CA 56.418 56.418 59.628 -3.210 RESID 94 (F): CB 39.550 39.550 39.434 0.116 RESID 94 (F): H 7.758 7.758 7.726 0.032 RESID 95 (A): N 124.703 124.703 118.498 6.205 RESID 95 (A): HA 4.715 4.715 4.352 0.363 RESID 95 (A): CA 50.063 50.063 50.749 -0.686 RESID 95 (A): CB 18.030 18.030 18.812 -0.782 RESID 95 (A): H 8.110 8.110 7.071 1.039 RESID 96 (P): HA 4.600 4.600 4.425 0.175 RESID 96 (P): CA 63.443 63.443 64.676 -1.233 RESID 96 (P): CB 31.330 31.330 31.685 -0.355 RESID 97 (T): N 111.126 111.126 108.456 2.670 RESID 97 (T): HA 4.385 4.385 4.217 0.168 RESID 97 (T): CA 62.010 62.010 65.175 -3.165 RESID 97 (T): CB 68.957 68.957 68.159 0.798 RESID 97 (T): H 8.033 8.033 8.041 -0.008 RESID 98 (D): N 120.836 120.836 122.010 -1.174 RESID 98 (D): HA 4.821 4.821 4.381 0.440 RESID 98 (D): CA 53.790 53.790 57.675 -3.885 RESID 98 (D): CB 38.710 38.710 40.538 -1.828 RESID 98 (D): H 8.306 8.306 7.997 0.309 RESID 99 (T): N 113.703 113.703 111.064 2.639 RESID 99 (T): HA 4.259 4.259 3.988 0.271 RESID 99 (T): CA 63.450 63.450 65.676 -2.226 RESID 99 (T): CB 68.450 68.450 68.568 -0.118 RESID 99 (T): H 8.224 8.224 7.643 0.581 RESID 100 (S): N 117.828 117.828 116.863 0.965 RESID 100 (S): HA 4.444 4.444 4.204 0.240 RESID 100 (S): CA 59.960 59.960 60.463 -0.503 RESID 100 (S): CB 62.680 62.680 62.762 -0.082 RESID 100 (S): H 8.345 8.345 7.629 0.716 RESID 101 (D): N 121.609 121.609 123.087 -1.478 RESID 101 (D): HA 4.715 4.715 4.435 0.280 RESID 101 (D): CA 54.880 54.880 57.269 -2.389 RESID 101 (D): CB 38.195 38.195 40.879 -2.684 RESID 101 (D): H 8.395 8.395 8.215 0.180 RESID 102 (M): N 118.859 118.859 117.693 1.166 RESID 102 (M): HA 4.313 4.313 4.210 0.103 RESID 102 (M): CA 57.680 57.680 58.625 -0.945 RESID 102 (M): CB 32.020 32.020 32.452 -0.432 RESID 102 (M): H 8.248 8.248 7.500 0.748 RESID 103 (E): N 118.086 118.086 119.182 -1.096 RESID 103 (E): HA 4.150 4.150 4.161 -0.011 RESID 103 (E): CA 58.359 58.359 58.982 -0.623 RESID 103 (E): CB 27.519 27.519 29.960 -2.441 RESID 103 (E): H 8.282 8.282 8.011 0.271 RESID 104 (A): N 121.093 121.093 121.212 -0.119 RESID 104 (A): HA 4.231 4.231 4.227 0.004 RESID 104 (A): CA 54.215 54.215 54.844 -0.629 RESID 104 (A): CB 17.868 17.868 18.430 -0.562 RESID 104 (A): H 7.903 7.903 8.556 -0.653 RESID 105 (V): N 116.969 116.969 114.837 2.132 RESID 105 (V): HA 3.880 3.880 3.917 -0.037 RESID 105 (V): CA 64.970 64.970 65.670 -0.700 RESID 105 (V): CB 31.085 31.085 31.488 -0.403 RESID 105 (V): H 7.760 7.760 7.665 0.096 RESID 106 (W): N 119.633 119.633 118.295 1.338 RESID 106 (W): HA 4.546 4.546 4.549 -0.003 RESID 106 (W): CA 58.960 58.960 60.147 -1.187 RESID 106 (W): CB 29.306 29.306 29.552 -0.246 RESID 106 (W): H 7.970 7.970 7.524 0.446 RESID 107 (K): N 115.938 115.938 118.599 -2.661 RESID 107 (K): HA 4.044 4.044 4.160 -0.116 RESID 107 (K): CA 58.020 58.020 58.818 -0.798 RESID 107 (K): CB 32.179 32.179 32.626 -0.447 RESID 107 (K): H 7.954 7.954 7.520 0.434 RESID 108 (E): N 116.195 116.195 117.913 -1.718 RESID 108 (E): HA 4.397 4.397 4.142 0.255 RESID 108 (E): CA 55.570 55.570 57.264 -1.694 RESID 108 (E): CB 28.459 28.459 30.096 -1.637 RESID 108 (E): H 7.739 7.739 8.263 -0.524 RESID 109 (A): N 122.554 122.554 120.537 2.017 RESID 109 (A): HA 4.300 4.300 3.860 0.440 RESID 109 (A): CA 52.259 52.259 52.874 -0.615 RESID 109 (A): CB 18.751 18.751 18.164 0.587 RESID 109 (A): H 7.820 7.820 7.135 0.685 RESID 110 (K): N 118.430 118.430 119.507 -1.077 RESID 110 (K): HA 4.559 4.559 3.878 0.681 RESID 110 (K): CA 53.876 53.876 59.436 -5.560 RESID 110 (K): CB 31.678 31.678 29.607 2.071 RESID 110 (K): H 7.953 7.953 8.638 -0.685 RESID 111 (P): HA 4.292 4.292 4.340 -0.048 RESID 111 (P): CA 64.121 64.121 65.722 -1.600 RESID 111 (P): CB 31.332 31.332 31.224 0.107 RESID 112 (E): N 117.313 117.313 118.337 -1.024 RESID 112 (E): HA 4.177 4.177 4.093 0.084 RESID 112 (E): CA 57.597 57.597 59.036 -1.439 RESID 112 (E): CB 27.950 27.950 29.407 -1.457 RESID 112 (E): H 8.883 8.883 7.625 1.258 RESID 113 (D): N 118.516 118.516 120.340 -1.824 RESID 113 (D): HA 4.668 4.668 4.888 -0.220 RESID 113 (D): CA 53.950 53.950 56.448 -2.498 RESID 113 (D): CB 38.957 38.957 40.904 -1.947 RESID 113 (D): H 8.136 8.136 8.450 -0.314 RESID 114 (L): N 119.719 119.719 120.648 -0.929 RESID 114 (L): HA 4.288 4.288 4.139 0.149 RESID 114 (L): CA 56.079 56.079 57.665 -1.586 RESID 114 (L): CB 41.591 41.591 42.049 -0.458 RESID 114 (L): H 8.006 8.006 7.854 0.152 RESID 115 (M): N 116.625 116.625 117.149 -0.524 RESID 115 (M): HA 4.385 4.385 4.047 0.338 RESID 115 (M): CA 56.410 56.410 59.440 -3.030 RESID 115 (M): CB 31.848 31.848 32.023 -0.175 RESID 115 (M): H 8.063 8.063 7.670 0.393 RESID 116 (D): N 118.258 118.258 119.951 -1.693 RESID 116 (D): HA 4.762 4.762 4.473 0.289 RESID 116 (D): CA 58.450 58.450 57.722 0.728 RESID 116 (D): CB 38.880 38.880 40.299 -1.419 RESID 116 (D): H 8.063 8.063 7.896 0.167 RESID 117 (S): N 112.500 112.500 116.862 -4.362 RESID 117 (S): HA 4.218 4.218 4.234 -0.016 RESID 117 (S): CA 63.110 63.110 62.075 1.035 RESID 117 (S): CB 68.788 68.788 63.048 5.740 RESID 117 (S): H 8.225 8.225 7.808 0.417 RESID 118 (K): N 122.382 122.382 122.048 0.334 RESID 118 (K): HA 4.350 4.350 4.094 0.256 RESID 118 (K): CA 58.197 58.197 59.079 -0.882 RESID 118 (K): CB 31.840 31.840 32.046 -0.206 RESID 118 (K): H 8.738 8.738 8.403 0.335 RESID 119 (L): N 117.828 117.828 121.846 -4.018 RESID 119 (L): HA 4.186 4.186 4.177 0.009 RESID 119 (L): CA 56.834 56.834 58.049 -1.215 RESID 119 (L): CB 41.070 41.070 42.074 -1.004 RESID 119 (L): H 8.223 8.223 7.866 0.357 RESID 120 (R): N 119.031 119.031 119.164 -0.133 RESID 120 (R): HA 4.091 4.091 4.259 -0.168 RESID 120 (R): CA 59.546 59.546 59.209 0.337 RESID 120 (R): CB 29.120 29.120 29.733 -0.613 RESID 120 (R): H 8.099 8.099 8.699 -0.600 RESID 121 (C): N 116.539 116.539 118.095 -1.556 RESID 121 (C): HA 4.395 4.395 4.290 0.105 RESID 121 (C): CA 61.417 61.417 63.812 -2.395 RESID 121 (C): CB 26.250 26.250 27.404 -1.154 RESID 121 (C): H 7.970 7.970 8.806 -0.836 RESID 122 (V): N 119.891 119.891 119.766 0.125 RESID 122 (V): HA 3.762 3.762 3.762 0.000 RESID 122 (V): CA 65.900 65.900 66.679 -0.779 RESID 122 (V): CB 30.910 30.910 31.579 -0.669 RESID 122 (V): H 7.809 7.809 7.851 -0.042 RESID 123 (F): N 119.203 119.203 118.798 0.405 RESID 123 (F): HA 4.293 4.293 4.160 0.133 RESID 123 (F): CA 60.993 60.993 61.393 -0.400 RESID 123 (F): CB 38.202 38.202 39.203 -1.001 RESID 123 (F): H 8.104 8.104 8.251 -0.147 RESID 124 (E): N 117.570 117.570 119.203 -1.633 RESID 124 (E): HA 4.054 4.054 4.335 -0.281 RESID 124 (E): CA 58.620 58.620 58.534 0.086 RESID 124 (E): CB 27.950 27.950 30.830 -2.880 RESID 124 (E): H 8.394 8.394 7.965 0.429 N HA C CA CB H RESID 3 (K): -1.477 0.168 ----- 0.583 0.273 0.182 RESID 4 (V): -8.027 0.358 ----- -2.026 -0.363 -0.299 RESID 5 (E): -0.055 0.279 ----- -1.975 -0.936 -0.358 RESID 6 (Q): 1.572 0.129 ----- -0.813 -0.611 -0.199 RESID 7 (V): 0.683 0.143 ----- -0.664 -0.321 -0.308 RESID 8 (L): 0.666 0.395 ----- -2.291 -0.835 -0.162 RESID 9 (S): 4.915 0.368 ----- -1.455 0.864 -0.012 RESID 10 (L): 3.845 -0.027 ----- -1.639 0.126 -0.189 RESID 11 (E): 1.275 -0.207 ----- -4.832 -0.754 -0.337 RESID 12 (P): ----- -0.060 ----- 0.980 0.899 ----- RESID 13 (Q): -2.608 0.665 ----- -1.561 -0.286 0.557 RESID 14 (H): 2.184 -0.170 ----- 1.621 -2.760 0.909 RESID 15 (E): -0.343 0.721 ----- -0.811 -0.140 -0.232 RESID 16 (L): -3.540 0.509 ----- -1.193 -0.002 -0.790 RESID 17 (K): -0.353 0.559 ----- -2.289 0.266 -0.208 RESID 18 (F): 3.778 0.811 ----- -4.816 1.577 -0.338 RESID 19 (R): 1.973 -0.384 ----- -1.170 -1.328 -0.311 RESID 20 (G): -0.484 ----- ----- -3.514 ----- -0.046 RESID 21 (P): ----- 0.420 ----- -1.883 -0.091 ----- RESID 22 (F): 2.295 0.278 ----- -2.485 -0.243 -0.521 RESID 23 (T): -1.597 0.410 ----- -1.722 0.104 0.326 RESID 24 (D): 0.753 0.202 ----- -2.461 -2.337 -0.078 RESID 25 (V): 0.058 0.277 ----- -2.106 -0.248 0.613 RESID 26 (V): -0.290 0.467 ----- -3.841 -0.035 0.250 RESID 27 (T): 0.669 0.475 ----- -4.031 0.628 0.082 RESID 28 (T): -4.847 0.142 ----- -2.289 0.149 0.621 RESID 29 (N): -2.446 -0.075 ----- 1.677 -10.703 0.091 RESID 30 (L): -3.011 0.572 ----- -3.489 -2.934 -0.389 RESID 31 (K): 3.163 0.047 ----- 0.638 -0.837 0.233 RESID 32 (L): 0.125 0.446 ----- -1.471 1.854 -0.180 RESID 33 (G): 4.863 ----- ----- 0.021 ----- 0.498 RESID 34 (N): 1.347 0.604 ----- -2.930 0.225 0.402 RESID 35 (P): ----- 0.090 ----- -0.158 1.288 ----- RESID 36 (T): -2.507 -0.162 ----- 1.327 -1.517 0.234 RESID 37 (D): 3.216 0.609 ----- -2.349 -0.762 -0.312 RESID 38 (R): 0.763 -0.093 ----- 1.236 -2.802 0.341 RESID 39 (N): 2.901 0.302 ----- -0.741 -0.771 0.329 RESID 40 (V): 1.084 0.325 ----- -0.884 -0.102 -0.503 RESID 41 (C): 4.722 0.437 ----- -1.786 -0.436 0.015 RESID 42 (F): 6.307 -0.016 ----- -1.532 -1.778 -0.069 RESID 43 (K): -1.007 0.201 ----- -1.331 0.801 -0.103 RESID 44 (V): -1.688 0.341 ----- -3.094 0.551 -0.678 RESID 45 (K): 5.812 0.381 ----- -2.777 1.474 -0.618 RESID 46 (T): -1.159 -0.151 ----- 0.200 1.170 0.071 RESID 47 (T): -2.253 0.289 ----- -1.611 0.254 0.656 RESID 48 (A): -2.408 0.067 ----- 1.671 -1.370 0.003 RESID 52 (Y): ----- 0.451 ----- -1.004 0.792 ----- RESID 53 (C): -1.605 0.356 ----- -1.033 0.140 -0.368 RESID 54 (V): -0.651 -0.397 ----- 0.621 -1.804 0.451 RESID 55 (R): 3.290 -0.301 ----- -0.334 -1.186 -0.295 RESID 56 (S): 5.222 -0.179 ----- -0.194 0.471 0.594 RESID 57 (N): 1.184 0.137 ----- -2.160 -0.290 0.195 RESID 58 (S): 2.457 0.065 ----- -1.290 -1.921 0.419 RESID 59 (G): 1.184 ----- ----- 0.454 ----- 0.410 RESID 60 (I): 4.971 0.749 ----- -1.725 1.529 0.103 RESID 61 (I): 1.018 0.386 ----- -3.552 0.135 -0.171 RESID 62 (D): 2.033 0.022 ----- 3.917 -1.119 -0.157 RESID 63 (A): 2.233 -0.118 ----- -0.716 0.213 0.115 RESID 64 (G): 22.528 ----- ----- -0.405 ----- 0.622 RESID 65 (A): -1.406 -0.045 ----- -0.682 0.232 0.197 RESID 66 (S): -0.304 -0.152 ----- -1.013 0.521 0.407 RESID 67 (I): 0.859 0.211 ----- -1.673 0.227 0.680 RESID 68 (N): 8.372 0.708 ----- -3.016 1.441 0.572 RESID 69 (V): 4.961 0.161 ----- -0.576 0.046 0.291 RESID 70 (S): 2.060 0.306 ----- ----- ----- 0.201 RESID 71 (V): 4.293 0.104 ----- ----- ----- 0.130 RESID 74 (Q): 7.030 0.065 ----- ----- ----- 0.425 RESID 75 (P): ----- 0.407 ----- 0.293 -0.451 ----- RESID 76 (F): 2.382 -0.104 ----- -0.037 -0.502 -0.126 RESID 77 (D): -0.235 0.148 ----- -1.772 -3.057 -0.182 RESID 78 (Y): 0.731 0.040 ----- -1.153 0.204 -0.209 RESID 79 (D): 1.799 0.089 ----- -1.286 -2.604 0.292 RESID 80 (P): ----- 0.116 ----- -0.905 -0.829 ----- RESID 81 (N): -1.733 0.181 ----- 0.101 1.694 -0.059 RESID 82 (E): -1.966 0.389 ----- -3.770 -1.269 -0.727 RESID 83 (K): 1.829 0.283 ----- -3.010 -0.344 -0.156 RESID 84 (S): 2.119 0.054 ----- -1.653 0.450 0.214 RESID 85 (K): 0.209 0.228 ----- -2.450 -0.549 0.360 RESID 86 (H): 3.360 0.363 ----- -2.083 -1.785 -0.086 RESID 87 (K): 3.689 -0.414 ----- 2.011 -2.325 0.105 RESID 88 (F): -0.459 0.325 ----- -3.863 -0.502 -0.505 RESID 89 (M): 5.373 0.197 ----- -3.051 -0.244 -0.024 RESID 90 (V): 2.580 0.184 ----- -1.100 0.516 0.300 RESID 91 (Q): 0.644 0.191 ----- -1.490 0.310 0.621 RESID 92 (S): 0.200 0.133 ----- -1.783 0.205 0.446 RESID 93 (M): 0.383 0.123 ----- -1.740 0.178 0.119 RESID 94 (F): -3.546 0.580 ----- -3.210 0.116 0.032 RESID 95 (A): 6.205 0.363 ----- -0.686 -0.782 1.039 RESID 96 (P): ----- 0.175 ----- -1.233 -0.355 ----- RESID 97 (T): 2.670 0.168 ----- -3.165 0.798 -0.008 RESID 98 (D): -1.174 0.440 ----- -3.885 -1.828 0.309 RESID 99 (T): 2.639 0.271 ----- -2.226 -0.118 0.581 RESID 100 (S): 0.965 0.240 ----- -0.503 -0.082 0.716 RESID 101 (D): -1.478 0.280 ----- -2.389 -2.684 0.180 RESID 102 (M): 1.166 0.103 ----- -0.945 -0.432 0.748 RESID 103 (E): -1.096 -0.011 ----- -0.623 -2.441 0.271 RESID 104 (A): -0.119 0.004 ----- -0.629 -0.562 -0.653 RESID 105 (V): 2.132 -0.037 ----- -0.700 -0.403 0.096 RESID 106 (W): 1.338 -0.003 ----- -1.187 -0.246 0.446 RESID 107 (K): -2.661 -0.116 ----- -0.798 -0.447 0.434 RESID 108 (E): -1.718 0.255 ----- -1.694 -1.637 -0.524 RESID 109 (A): 2.017 0.440 ----- -0.615 0.587 0.685 RESID 110 (K): -1.077 0.681 ----- -5.560 2.071 -0.685 RESID 111 (P): ----- -0.048 ----- -1.600 0.107 ----- RESID 112 (E): -1.024 0.084 ----- -1.439 -1.457 1.258 RESID 113 (D): -1.824 -0.220 ----- -2.498 -1.947 -0.314 RESID 114 (L): -0.929 0.149 ----- -1.586 -0.458 0.152 RESID 115 (M): -0.524 0.338 ----- -3.030 -0.175 0.393 RESID 116 (D): -1.693 0.289 ----- 0.728 -1.419 0.167 RESID 117 (S): -4.362 -0.016 ----- 1.035 5.740 0.417 RESID 118 (K): 0.334 0.256 ----- -0.882 -0.206 0.335 RESID 119 (L): -4.018 0.009 ----- -1.215 -1.004 0.357 RESID 120 (R): -0.133 -0.168 ----- 0.337 -0.613 -0.600 RESID 121 (C): -1.556 0.105 ----- -2.395 -1.154 -0.836 RESID 122 (V): 0.125 0.000 ----- -0.779 -0.669 -0.042 RESID 123 (F): 0.405 0.133 ----- -0.400 -1.001 -0.147 RESID 124 (E): -1.633 -0.281 ----- 0.086 -2.880 0.429 DATA CS_STAT_INFO N RMS: 3.541 ppm Count: 110 Average Difference: -0.934 +/- 3.432 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 119 Average Difference: -0.188 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.032 ppm Count: 115 Average Difference: 1.322 +/- 1.550 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 111 Average Difference: 0.471 +/- 1.597 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 110 Average Difference: -0.091 +/- 0.415 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 123.620 4.348 RESID 2 (A): HA 4.491 4.491 4.841 -0.350 RESID 2 (A): CA 52.320 52.320 51.525 0.795 RESID 2 (A): CB 18.810 18.810 21.265 -2.455 RESID 2 (A): H 8.793 8.793 8.634 0.159 RESID 3 (K): N 120.234 120.234 121.169 -0.935 RESID 3 (K): HA 4.395 4.395 4.180 0.215 RESID 3 (K): CA 56.913 56.913 56.618 0.295 RESID 3 (K): CB 32.120 32.120 30.523 1.597 RESID 3 (K): H 8.623 8.623 8.521 0.102 RESID 4 (V): N 119.633 119.633 119.762 -0.129 RESID 4 (V): HA 3.893 3.893 3.742 0.151 RESID 4 (V): CA 64.480 64.480 65.378 -0.898 RESID 4 (V): CB 31.270 31.270 31.907 -0.637 RESID 4 (V): H 8.468 8.468 7.959 0.509 RESID 5 (E): N 119.289 119.289 120.425 -1.136 RESID 5 (E): HA 4.425 4.425 3.952 0.473 RESID 5 (E): CA 57.770 57.770 59.757 -1.987 RESID 5 (E): CB 27.920 27.920 28.797 -0.877 RESID 5 (E): H 8.314 8.314 8.549 -0.235 RESID 6 (Q): N 119.030 119.030 117.065 1.965 RESID 6 (Q): HA 4.292 4.292 4.168 0.124 RESID 6 (Q): CA 57.435 57.435 58.263 -0.828 RESID 6 (Q): CB 28.374 28.374 28.775 -0.401 RESID 6 (Q): H 8.097 8.097 8.055 0.042 RESID 7 (V): N 118.687 118.687 114.666 4.021 RESID 7 (V): HA 3.986 3.986 4.127 -0.141 RESID 7 (V): CA 63.619 63.619 62.592 1.027 RESID 7 (V): CB 31.678 31.678 31.241 0.438 RESID 7 (V): H 7.974 7.974 7.500 0.474 RESID 8 (L): N 120.406 120.406 121.818 -1.412 RESID 8 (L): HA 4.352 4.352 3.958 0.394 RESID 8 (L): CA 55.480 55.480 57.166 -1.686 RESID 8 (L): CB 41.400 41.400 42.000 -0.600 RESID 8 (L): H 8.039 8.039 8.118 -0.079 RESID 9 (S): N 114.418 114.418 110.229 4.189 RESID 9 (S): HA 4.501 4.501 4.099 0.402 RESID 9 (S): CA 58.510 58.510 59.060 -0.550 RESID 9 (S): CB 63.210 63.210 61.450 1.760 RESID 9 (S): H 7.974 7.974 8.283 -0.309 RESID 10 (L): N 122.211 122.211 117.727 4.484 RESID 10 (L): HA 4.444 4.444 4.343 0.101 RESID 10 (L): CA 54.650 54.650 56.911 -2.261 RESID 10 (L): CB 42.170 42.170 42.186 -0.016 RESID 10 (L): H 7.946 7.946 7.871 0.075 RESID 11 (E): N 119.398 119.398 118.945 0.453 RESID 11 (E): HA 4.055 4.055 4.477 -0.422 RESID 11 (E): CA 54.010 54.010 57.991 -3.981 RESID 11 (E): CB 27.950 27.950 28.785 -0.835 RESID 11 (E): H 8.077 8.077 8.345 -0.268 RESID 12 (P): HA 4.485 4.485 4.976 -0.491 RESID 12 (P): CA 63.535 63.535 62.413 1.122 RESID 12 (P): CB 31.332 31.332 30.745 0.587 RESID 13 (Q): N 118.344 118.344 121.020 -2.676 RESID 13 (Q): HA 4.280 4.280 4.282 -0.002 RESID 13 (Q): CA 56.209 56.209 56.845 -0.636 RESID 13 (Q): CB 28.230 28.230 28.578 -0.348 RESID 13 (Q): H 8.675 8.675 7.907 0.768 RESID 14 (H): N 117.141 117.141 117.913 -0.772 RESID 14 (H): HA 4.785 4.785 4.139 0.646 RESID 14 (H): CA 54.993 54.993 56.951 -1.958 RESID 14 (H): CB 28.608 28.608 28.357 0.251 RESID 14 (H): H 8.284 8.284 8.293 -0.009 RESID 15 (E): N 119.547 119.547 119.451 0.096 RESID 15 (E): HA 4.421 4.421 4.347 0.074 RESID 15 (E): CA 55.900 55.900 55.953 -0.053 RESID 15 (E): CB 28.797 28.797 30.553 -1.756 RESID 15 (E): H 8.344 8.344 7.697 0.647 RESID 16 (L): N 122.211 122.211 126.270 -4.059 RESID 16 (L): HA 4.421 4.421 4.165 0.256 RESID 16 (L): CA 54.720 54.720 57.605 -2.885 RESID 16 (L): CB 41.845 41.845 42.989 -1.144 RESID 16 (L): H 8.258 8.258 8.619 -0.361 RESID 17 (K): N 121.008 121.008 115.662 5.346 RESID 17 (K): HA 4.409 4.409 4.010 0.399 RESID 17 (K): CA 55.570 55.570 58.852 -3.282 RESID 17 (K): CB 32.525 32.525 32.194 0.331 RESID 17 (K): H 8.092 8.092 8.582 -0.490 RESID 18 (F): N 119.805 119.805 112.390 7.415 RESID 18 (F): HA 4.737 4.737 4.682 0.055 RESID 18 (F): CA 57.265 57.265 56.430 0.835 RESID 18 (F): CB 39.388 39.388 39.640 -0.252 RESID 18 (F): H 8.183 8.183 7.582 0.601 RESID 19 (R): N 121.010 121.010 122.633 -1.623 RESID 19 (R): HA 4.456 4.456 4.111 0.345 RESID 19 (R): CA 55.810 55.810 58.050 -2.240 RESID 19 (R): CB 30.613 30.613 30.364 0.249 RESID 19 (R): H 8.283 8.283 8.877 -0.594 RESID 20 (G): N 109.321 109.321 113.867 -4.546 RESID 20 (G): CA 44.890 44.890 44.889 0.001 RESID 20 (G): H 8.204 8.204 8.694 -0.490 RESID 21 (P): HA 4.544 4.544 3.937 0.607 RESID 21 (P): CA 63.530 63.530 64.921 -1.391 RESID 21 (P): CB 31.254 31.254 31.887 -0.633 RESID 22 (F): N 118.773 118.773 115.529 3.244 RESID 22 (F): HA 4.538 4.538 4.187 0.351 RESID 22 (F): CA 58.960 58.960 62.231 -3.271 RESID 22 (F): CB 38.618 38.618 38.480 0.138 RESID 22 (F): H 8.505 8.505 8.414 0.091 RESID 23 (T): N 112.672 112.672 111.393 1.279 RESID 23 (T): HA 4.338 4.338 4.103 0.235 RESID 23 (T): CA 63.953 63.953 65.936 -1.983 RESID 23 (T): CB 68.510 68.510 68.303 0.207 RESID 23 (T): H 8.150 8.150 7.941 0.209 RESID 24 (D): N 121.093 121.093 121.940 -0.847 RESID 24 (D): HA 4.668 4.668 4.520 0.148 RESID 24 (D): CA 54.893 54.893 57.812 -2.919 RESID 24 (D): CB 38.880 38.880 41.258 -2.378 RESID 24 (D): H 8.238 8.238 8.328 -0.090 RESID 25 (V): N 119.289 119.289 120.597 -1.308 RESID 25 (V): HA 4.044 4.044 3.752 0.292 RESID 25 (V): CA 63.830 63.830 65.532 -1.702 RESID 25 (V): CB 31.640 31.640 31.839 -0.199 RESID 25 (V): H 7.900 7.900 7.484 0.416 RESID 26 (V): N 119.547 119.547 119.505 0.042 RESID 26 (V): HA 4.016 4.016 3.545 0.471 RESID 26 (V): CA 63.230 63.230 66.682 -3.452 RESID 26 (V): CB 31.030 31.030 30.901 0.129 RESID 26 (V): H 7.903 7.903 7.812 0.091 RESID 27 (T): N 115.078 115.078 115.887 -0.809 RESID 27 (T): HA 4.409 4.409 3.995 0.414 RESID 27 (T): CA 63.564 63.564 66.961 -3.397 RESID 27 (T): CB 68.770 68.770 68.264 0.506 RESID 27 (T): H 8.012 8.012 7.698 0.314 RESID 28 (T): N 113.016 113.016 115.960 -2.944 RESID 28 (T): HA 4.409 4.409 3.968 0.441 RESID 28 (T): CA 63.564 63.564 66.152 -2.588 RESID 28 (T): CB 68.770 68.770 68.668 0.102 RESID 28 (T): H 8.191 8.191 7.574 0.617 RESID 29 (N): N 117.740 117.740 119.735 -1.995 RESID 29 (N): HA 4.421 4.421 4.405 0.016 RESID 29 (N): CA 57.770 57.770 56.550 1.220 RESID 29 (N): CB 27.858 27.858 38.609 -10.752 RESID 29 (N): H 8.335 8.335 8.240 0.095 RESID 30 (L): N 118.687 118.687 120.256 -1.569 RESID 30 (L): HA 4.669 4.669 4.087 0.582 RESID 30 (L): CA 54.469 54.469 57.997 -3.528 RESID 30 (L): CB 38.620 38.620 41.925 -3.305 RESID 30 (L): H 8.140 8.140 8.394 -0.254 RESID 31 (K): N 119.719 119.719 118.414 1.305 RESID 31 (K): HA 4.411 4.411 4.359 0.052 RESID 31 (K): CA 55.655 55.655 55.412 0.243 RESID 31 (K): CB 31.670 31.670 30.931 0.739 RESID 31 (K): H 8.011 8.011 7.766 0.245 RESID 32 (L): N 121.093 121.093 123.878 -2.785 RESID 32 (L): HA 4.414 4.414 4.212 0.202 RESID 32 (L): CA 54.505 54.505 54.866 -0.361 RESID 32 (L): CB 42.180 42.180 39.204 2.976 RESID 32 (L): H 8.147 8.147 7.698 0.449 RESID 33 (G): N 107.946 107.946 109.315 -1.369 RESID 33 (G): CA 44.550 44.550 45.686 -1.136 RESID 33 (G): H 8.313 8.313 8.082 0.231 RESID 34 (N): N 119.031 119.031 119.824 -0.793 RESID 34 (N): HA 5.051 5.051 5.235 -0.184 RESID 34 (N): CA 50.780 50.780 50.444 0.336 RESID 34 (N): CB 38.530 38.530 38.638 -0.108 RESID 34 (N): H 8.354 8.354 8.211 0.143 RESID 35 (P): HA 4.546 4.546 4.516 0.030 RESID 35 (P): CA 63.530 63.530 62.902 0.628 RESID 35 (P): CB 31.417 31.417 31.234 0.183 RESID 36 (T): N 111.899 111.899 116.586 -4.687 RESID 36 (T): HA 4.362 4.362 3.791 0.571 RESID 36 (T): CA 62.010 62.010 63.216 -1.206 RESID 36 (T): CB 69.040 69.040 67.301 1.739 RESID 36 (T): H 8.135 8.135 8.375 -0.240 RESID 37 (D): N 121.265 121.265 121.669 -0.404 RESID 37 (D): HA 4.738 4.738 4.443 0.295 RESID 37 (D): CA 53.530 53.530 56.194 -2.664 RESID 37 (D): CB 39.380 39.380 40.845 -1.465 RESID 37 (D): H 8.170 8.170 8.122 0.048 RESID 38 (R): N 120.320 120.320 117.815 2.505 RESID 38 (R): HA 4.350 4.350 4.044 0.306 RESID 38 (R): CA 55.994 55.994 56.654 -0.660 RESID 38 (R): CB 30.060 30.060 28.159 1.901 RESID 38 (R): H 8.190 8.190 8.520 -0.330 RESID 39 (N): N 118.859 118.859 115.304 3.555 RESID 39 (N): HA 4.785 4.785 4.804 -0.019 RESID 39 (N): CA 53.114 53.114 52.391 0.723 RESID 39 (N): CB 38.370 38.370 40.551 -2.181 RESID 39 (N): H 8.417 8.417 7.921 0.496 RESID 40 (V): N 119.416 119.416 123.074 -3.658 RESID 40 (V): HA 4.177 4.177 4.162 0.015 RESID 40 (V): CA 62.433 62.433 63.046 -0.613 RESID 40 (V): CB 32.100 32.100 31.127 0.973 RESID 40 (V): H 8.037 8.037 8.371 -0.334 RESID 41 (C): N 121.046 121.046 124.617 -3.571 RESID 41 (C): HA 4.500 4.500 4.714 -0.214 RESID 41 (C): CA 58.621 58.621 57.687 0.934 RESID 41 (C): CB 27.181 27.181 30.248 -3.067 RESID 41 (C): H 8.275 8.275 8.049 0.226 RESID 42 (F): N 121.523 121.523 125.558 -4.035 RESID 42 (F): HA 4.716 4.716 4.590 0.126 RESID 42 (F): CA 57.689 57.689 57.775 -0.086 RESID 42 (F): CB 39.134 39.134 38.206 0.928 RESID 42 (F): H 8.255 8.255 8.858 -0.603 RESID 43 (K): N 121.953 121.953 118.243 3.710 RESID 43 (K): HA 4.424 4.424 4.071 0.353 RESID 43 (K): CA 55.994 55.994 57.261 -1.266 RESID 43 (K): CB 32.779 32.779 31.825 0.955 RESID 43 (K): H 8.177 8.177 7.870 0.307 RESID 44 (V): N 120.578 120.578 116.129 4.449 RESID 44 (V): HA 4.177 4.177 3.758 0.419 RESID 44 (V): CA 62.264 62.264 63.719 -1.455 RESID 44 (V): CB 32.186 32.186 30.564 1.622 RESID 44 (V): H 8.118 8.118 8.820 -0.702 RESID 45 (K): N 124.187 124.187 115.493 8.694 RESID 45 (K): HA 4.476 4.476 4.387 0.089 RESID 45 (K): CA 56.164 56.164 57.190 -1.026 RESID 45 (K): CB 32.520 32.520 32.653 -0.133 RESID 45 (K): H 8.404 8.404 8.080 0.324 RESID 46 (T): N 114.649 114.649 114.505 0.144 RESID 46 (T): HA 4.491 4.491 4.092 0.399 RESID 46 (T): CA 61.247 61.247 65.428 -4.181 RESID 46 (T): CB 69.381 69.381 68.661 0.720 RESID 46 (T): H 8.135 8.135 8.510 -0.375 RESID 47 (T): N 116.109 116.109 115.398 0.711 RESID 47 (T): HA 4.436 4.436 3.949 0.487 RESID 47 (T): CA 61.240 61.240 63.191 -1.951 RESID 47 (T): CB 69.384 69.384 68.050 1.334 RESID 47 (T): H 8.110 8.110 7.862 0.248 RESID 48 (A): N 127.109 127.109 121.477 5.632 RESID 48 (A): HA 4.668 4.668 4.743 -0.075 RESID 48 (A): CA 50.400 50.400 49.681 0.719 RESID 48 (A): CB 17.610 17.610 19.743 -2.133 RESID 48 (A): H 8.303 8.303 8.322 -0.019 RESID 52 (Y): HA 4.678 4.678 4.696 -0.018 RESID 52 (Y): CA 58.343 58.343 57.707 0.636 RESID 52 (Y): CB 38.710 38.710 38.144 0.566 RESID 53 (C): N 119.633 119.633 122.656 -3.023 RESID 53 (C): HA 4.641 4.641 4.590 0.051 RESID 53 (C): CA 57.858 57.858 58.900 -1.042 RESID 53 (C): CB 27.696 27.696 29.195 -1.499 RESID 53 (C): H 8.229 8.229 8.665 -0.436 RESID 54 (V): N 121.265 121.265 121.045 0.220 RESID 54 (V): HA 4.231 4.231 3.744 0.487 RESID 54 (V): CA 62.179 62.179 63.671 -1.492 RESID 54 (V): CB 32.186 32.186 30.353 1.833 RESID 54 (V): H 8.225 8.225 8.204 0.021 RESID 55 (R): N 123.330 123.330 125.417 -2.087 RESID 55 (R): HA 4.491 4.491 4.399 0.092 RESID 55 (R): CA 55.486 55.486 55.759 -0.273 RESID 55 (R): CB 30.492 30.492 32.988 -2.496 RESID 55 (R): H 8.430 8.430 7.606 0.824 RESID 56 (S): N 116.367 116.367 113.211 3.156 RESID 56 (S): HA 4.518 4.518 4.158 0.360 RESID 56 (S): CA 57.943 57.943 59.449 -1.506 RESID 56 (S): CB 63.619 63.619 62.642 0.977 RESID 56 (S): H 8.357 8.357 8.721 -0.364 RESID 57 (N): N 120.578 120.578 117.153 3.425 RESID 57 (N): HA 4.846 4.846 4.558 0.288 RESID 57 (N): CA 52.760 52.760 54.636 -1.876 RESID 57 (N): CB 38.534 38.534 38.222 0.312 RESID 57 (N): H 8.547 8.547 8.375 0.172 RESID 58 (S): N 115.508 115.508 114.071 1.437 RESID 58 (S): HA 4.505 4.505 4.360 0.145 RESID 58 (S): CA 58.620 58.620 59.792 -1.172 RESID 58 (S): CB 63.365 63.365 63.799 -0.434 RESID 58 (S): H 8.326 8.326 7.986 0.340 RESID 59 (G): N 110.610 110.610 107.383 3.227 RESID 59 (G): CA 45.230 45.230 44.757 0.473 RESID 59 (G): H 8.469 8.469 7.862 0.607 RESID 60 (I): N 120.062 120.062 119.219 0.843 RESID 60 (I): HA 4.186 4.186 3.478 0.708 RESID 60 (I): CA 62.010 62.010 64.552 -2.542 RESID 60 (I): CB 38.200 38.200 37.818 0.382 RESID 60 (I): H 8.198 8.198 8.076 0.122 RESID 61 (I): N 120.836 120.836 119.698 1.138 RESID 61 (I): HA 4.177 4.177 4.359 -0.182 RESID 61 (I): CA 61.162 61.162 63.626 -2.464 RESID 61 (I): CB 38.117 38.117 37.163 0.954 RESID 61 (I): H 8.046 8.046 8.223 -0.177 RESID 62 (D): N 121.867 121.867 120.163 1.704 RESID 62 (D): HA 4.709 4.709 4.567 0.142 RESID 62 (D): CA 61.247 61.247 56.463 4.784 RESID 62 (D): CB 39.049 39.049 40.809 -1.760 RESID 62 (D): H 8.351 8.351 8.306 0.045 RESID 63 (A): N 123.757 123.757 119.499 4.258 RESID 63 (A): HA 4.341 4.341 4.300 0.041 RESID 63 (A): CA 52.944 52.944 53.125 -0.181 RESID 63 (A): CB 18.460 18.460 19.132 -0.672 RESID 63 (A): H 8.255 8.255 7.875 0.380 RESID 64 (G): N 128.656 128.656 107.185 21.471 RESID 64 (G): CA 45.400 45.400 44.314 1.086 RESID 64 (G): H 8.445 8.445 7.819 0.626 RESID 65 (A): N 122.297 122.297 123.750 -1.453 RESID 65 (A): HA 4.436 4.436 4.267 0.169 RESID 65 (A): CA 52.350 52.350 53.364 -1.014 RESID 65 (A): CB 18.880 18.880 20.246 -1.366 RESID 65 (A): H 8.028 8.028 7.631 0.397 RESID 66 (S): N 113.618 113.618 110.392 3.226 RESID 66 (S): HA 4.573 4.573 4.514 0.059 RESID 66 (S): CA 58.234 58.234 57.916 0.319 RESID 66 (S): CB 63.590 63.590 63.550 0.040 RESID 66 (S): H 8.182 8.182 7.914 0.268 RESID 67 (I): N 120.836 120.836 123.152 -2.316 RESID 67 (I): HA 4.272 4.272 4.059 0.213 RESID 67 (I): CA 60.560 60.560 61.977 -1.417 RESID 67 (I): CB 38.370 38.370 37.937 0.433 RESID 67 (I): H 7.965 7.965 8.679 -0.714 RESID 68 (N): N 122.812 122.812 114.058 8.754 RESID 68 (N): HA 4.942 4.942 4.668 0.274 RESID 68 (N): CA 52.260 52.260 54.243 -1.983 RESID 68 (N): CB 38.200 38.200 39.528 -1.328 RESID 68 (N): H 8.361 8.361 8.111 0.250 RESID 69 (V): N 120.922 120.922 120.711 0.211 RESID 69 (V): HA 4.013 4.013 4.172 -0.159 RESID 69 (V): CA 63.780 63.780 64.208 -0.428 RESID 69 (V): CB 31.586 31.586 31.965 -0.379 RESID 69 (V): H 8.522 8.522 8.019 0.503 RESID 70 (S): N 116.281 116.281 115.169 1.112 RESID 70 (S): HA 4.300 4.300 4.300 0.000 RESID 70 (S): H 8.426 8.426 8.104 0.322 RESID 71 (V): N 119.763 119.763 114.943 4.820 RESID 71 (V): HA 4.091 4.091 3.723 0.368 RESID 71 (V): H 7.721 7.721 7.743 -0.022 RESID 74 (Q): N 121.437 121.437 117.825 3.612 RESID 74 (Q): HA 4.723 4.723 4.260 0.463 RESID 74 (Q): H 8.172 8.172 7.713 0.459 RESID 75 (P): HA 4.395 4.395 4.481 -0.086 RESID 75 (P): CA 63.530 63.530 63.153 0.377 RESID 75 (P): CB 31.593 31.593 29.943 1.650 RESID 76 (F): N 115.508 115.508 114.598 0.910 RESID 76 (F): HA 4.655 4.655 4.660 -0.005 RESID 76 (F): CA 57.000 57.000 58.142 -1.143 RESID 76 (F): CB 38.788 38.788 39.195 -0.407 RESID 76 (F): H 7.845 7.845 7.535 0.310 RESID 77 (D): N 118.687 118.687 118.671 0.016 RESID 77 (D): HA 4.746 4.746 3.971 0.775 RESID 77 (D): CA 52.690 52.690 54.481 -1.791 RESID 77 (D): CB 38.449 38.449 39.603 -1.154 RESID 77 (D): H 8.127 8.127 7.131 0.996 RESID 78 (Y): N 120.320 120.320 111.728 8.592 RESID 78 (Y): HA 4.600 4.600 4.748 -0.148 RESID 78 (Y): CA 57.260 57.260 55.165 2.095 RESID 78 (Y): CB 38.710 38.710 37.807 0.903 RESID 78 (Y): H 7.882 7.882 7.294 0.588 RESID 79 (D): N 122.898 122.898 122.602 0.296 RESID 79 (D): HA 4.956 4.956 4.618 0.338 RESID 79 (D): CA 50.390 50.390 57.064 -6.674 RESID 79 (D): CB 40.250 40.250 39.841 0.409 RESID 79 (D): H 8.211 8.211 8.490 -0.279 RESID 80 (P): HA 4.397 4.397 4.542 -0.145 RESID 80 (P): CA 63.443 63.443 62.980 0.463 RESID 80 (P): CB 31.500 31.500 30.552 0.948 RESID 81 (N): N 116.711 116.711 119.405 -2.694 RESID 81 (N): HA 4.751 4.751 4.785 -0.034 RESID 81 (N): CA 53.198 53.198 53.628 -0.430 RESID 81 (N): CB 38.280 38.280 38.615 -0.335 RESID 81 (N): H 8.413 8.413 8.525 -0.112 RESID 82 (E): N 120.234 120.234 120.025 0.209 RESID 82 (E): HA 4.313 4.313 4.140 0.173 RESID 82 (E): CA 56.326 56.326 58.566 -2.240 RESID 82 (E): CB 28.450 28.450 29.799 -1.349 RESID 82 (E): H 7.957 7.957 8.802 -0.845 RESID 83 (K): N 120.836 120.836 119.531 1.305 RESID 83 (K): HA 4.371 4.371 4.121 0.250 RESID 83 (K): CA 56.450 56.450 58.497 -2.047 RESID 83 (K): CB 32.010 32.010 32.262 -0.252 RESID 83 (K): H 8.251 8.251 8.463 -0.212 RESID 84 (S): N 115.078 115.078 113.249 1.829 RESID 84 (S): HA 4.477 4.477 4.363 0.114 RESID 84 (S): CA 58.256 58.256 59.232 -0.976 RESID 84 (S): CB 63.230 63.230 63.509 -0.279 RESID 84 (S): H 8.143 8.143 8.198 -0.055 RESID 85 (K): N 122.125 122.125 119.602 2.523 RESID 85 (K): HA 4.341 4.341 3.934 0.407 RESID 85 (K): CA 56.164 56.164 57.283 -1.119 RESID 85 (K): CB 32.270 32.270 31.434 0.836 RESID 85 (K): H 8.155 8.155 7.393 0.762 RESID 86 (H): N 118.172 118.172 123.474 -5.302 RESID 86 (H): HA 4.737 4.737 4.526 0.211 RESID 86 (H): CA 54.970 54.970 55.269 -0.299 RESID 86 (H): CB 28.530 28.530 33.581 -5.051 RESID 86 (H): H 8.341 8.341 8.645 -0.304 RESID 87 (K): N 122.125 122.125 120.674 1.451 RESID 87 (K): HA 4.338 4.338 4.640 -0.302 RESID 87 (K): CA 56.503 56.503 56.173 0.330 RESID 87 (K): CB 32.690 32.690 34.512 -1.822 RESID 87 (K): H 8.334 8.334 8.373 -0.039 RESID 88 (F): N 120.578 120.578 122.482 -1.904 RESID 88 (F): HA 4.696 4.696 4.360 0.336 RESID 88 (F): CA 57.682 57.682 62.175 -4.493 RESID 88 (F): CB 39.040 39.040 39.666 -0.626 RESID 88 (F): H 8.411 8.411 9.102 -0.691 RESID 89 (M): N 121.867 121.867 118.688 3.179 RESID 89 (M): HA 4.527 4.527 4.283 0.244 RESID 89 (M): CA 55.394 55.394 58.419 -3.025 RESID 89 (M): CB 32.600 32.600 32.166 0.433 RESID 89 (M): H 8.343 8.343 8.416 -0.073 RESID 90 (V): N 120.148 120.148 117.567 2.581 RESID 90 (V): HA 4.026 4.026 3.883 0.143 RESID 90 (V): CA 63.535 63.535 64.715 -1.180 RESID 90 (V): CB 31.840 31.840 30.723 1.117 RESID 90 (V): H 8.245 8.245 8.246 -0.001 RESID 91 (Q): N 120.234 120.234 119.429 0.805 RESID 91 (Q): HA 4.272 4.272 4.434 -0.162 RESID 91 (Q): CA 57.000 57.000 58.636 -1.636 RESID 91 (Q): CB 28.450 28.450 28.358 0.092 RESID 91 (Q): H 8.598 8.598 7.566 1.032 RESID 92 (S): N 114.305 114.305 113.862 0.443 RESID 92 (S): HA 4.465 4.465 4.360 0.105 RESID 92 (S): CA 58.960 58.960 60.658 -1.698 RESID 92 (S): CB 63.196 63.196 62.865 0.331 RESID 92 (S): H 8.051 8.051 7.758 0.293 RESID 93 (M): N 120.148 120.148 121.205 -1.057 RESID 93 (M): HA 4.341 4.341 4.054 0.287 RESID 93 (M): CA 56.157 56.157 57.742 -1.585 RESID 93 (M): CB 32.680 32.680 32.522 0.158 RESID 93 (M): H 8.031 8.031 7.601 0.430 RESID 94 (F): N 116.281 116.281 114.159 2.122 RESID 94 (F): HA 4.778 4.778 4.455 0.323 RESID 94 (F): CA 56.418 56.418 57.403 -0.985 RESID 94 (F): CB 39.550 39.550 38.449 1.101 RESID 94 (F): H 7.758 7.758 7.097 0.661 RESID 95 (A): N 124.703 124.703 119.538 5.165 RESID 95 (A): HA 4.715 4.715 4.182 0.533 RESID 95 (A): CA 50.063 50.063 51.246 -1.183 RESID 95 (A): CB 18.030 18.030 18.062 -0.032 RESID 95 (A): H 8.110 8.110 7.120 0.990 RESID 96 (P): HA 4.600 4.600 4.283 0.317 RESID 96 (P): CA 63.443 63.443 64.880 -1.437 RESID 96 (P): CB 31.330 31.330 31.604 -0.274 RESID 97 (T): N 111.126 111.126 110.590 0.536 RESID 97 (T): HA 4.385 4.385 4.138 0.247 RESID 97 (T): CA 62.010 62.010 65.699 -3.689 RESID 97 (T): CB 68.957 68.957 68.121 0.836 RESID 97 (T): H 8.033 8.033 8.045 -0.012 RESID 98 (D): N 120.836 120.836 120.553 0.283 RESID 98 (D): HA 4.821 4.821 4.353 0.468 RESID 98 (D): CA 53.790 53.790 57.571 -3.780 RESID 98 (D): CB 38.710 38.710 40.760 -2.050 RESID 98 (D): H 8.306 8.306 7.949 0.357 RESID 99 (T): N 113.703 113.703 112.569 1.134 RESID 99 (T): HA 4.259 4.259 4.065 0.194 RESID 99 (T): CA 63.450 63.450 65.626 -2.176 RESID 99 (T): CB 68.450 68.450 68.327 0.123 RESID 99 (T): H 8.224 8.224 7.585 0.639 RESID 100 (S): N 117.828 117.828 117.663 0.165 RESID 100 (S): HA 4.444 4.444 4.258 0.186 RESID 100 (S): CA 59.960 59.960 60.782 -0.822 RESID 100 (S): CB 62.680 62.680 62.827 -0.147 RESID 100 (S): H 8.345 8.345 7.692 0.653 RESID 101 (D): N 121.609 121.609 123.283 -1.674 RESID 101 (D): HA 4.715 4.715 4.482 0.233 RESID 101 (D): CA 54.880 54.880 57.024 -2.144 RESID 101 (D): CB 38.195 38.195 40.889 -2.694 RESID 101 (D): H 8.395 8.395 8.050 0.345 RESID 102 (M): N 118.859 118.859 118.414 0.445 RESID 102 (M): HA 4.313 4.313 4.199 0.114 RESID 102 (M): CA 57.680 57.680 59.424 -1.744 RESID 102 (M): CB 32.020 32.020 32.826 -0.806 RESID 102 (M): H 8.248 8.248 7.567 0.681 RESID 103 (E): N 118.086 118.086 118.174 -0.088 RESID 103 (E): HA 4.150 4.150 4.225 -0.075 RESID 103 (E): CA 58.359 58.359 58.697 -0.338 RESID 103 (E): CB 27.519 27.519 29.795 -2.276 RESID 103 (E): H 8.282 8.282 8.200 0.082 RESID 104 (A): N 121.093 121.093 121.983 -0.890 RESID 104 (A): HA 4.231 4.231 4.308 -0.077 RESID 104 (A): CA 54.215 54.215 54.722 -0.507 RESID 104 (A): CB 17.868 17.868 18.534 -0.666 RESID 104 (A): H 7.903 7.903 8.354 -0.451 RESID 105 (V): N 116.969 116.969 117.465 -0.496 RESID 105 (V): HA 3.880 3.880 4.029 -0.149 RESID 105 (V): CA 64.970 64.970 65.729 -0.759 RESID 105 (V): CB 31.085 31.085 31.888 -0.803 RESID 105 (V): H 7.760 7.760 7.549 0.211 RESID 106 (W): N 119.633 119.633 117.935 1.698 RESID 106 (W): HA 4.546 4.546 4.472 0.074 RESID 106 (W): CA 58.960 58.960 60.049 -1.089 RESID 106 (W): CB 29.306 29.306 30.125 -0.819 RESID 106 (W): H 7.970 7.970 7.476 0.494 RESID 107 (K): N 115.938 115.938 118.569 -2.631 RESID 107 (K): HA 4.044 4.044 4.302 -0.258 RESID 107 (K): CA 58.020 58.020 58.665 -0.645 RESID 107 (K): CB 32.179 32.179 32.707 -0.528 RESID 107 (K): H 7.954 7.954 7.550 0.404 RESID 108 (E): N 116.195 116.195 119.211 -3.016 RESID 108 (E): HA 4.397 4.397 4.190 0.207 RESID 108 (E): CA 55.570 55.570 57.454 -1.884 RESID 108 (E): CB 28.459 28.459 30.133 -1.674 RESID 108 (E): H 7.739 7.739 8.156 -0.417 RESID 109 (A): N 122.554 122.554 119.582 2.972 RESID 109 (A): HA 4.300 4.300 3.991 0.309 RESID 109 (A): CA 52.259 52.259 52.467 -0.208 RESID 109 (A): CB 18.751 18.751 18.081 0.670 RESID 109 (A): H 7.820 7.820 7.344 0.476 RESID 110 (K): N 118.430 118.430 121.930 -3.500 RESID 110 (K): HA 4.559 4.559 4.400 0.159 RESID 110 (K): CA 53.876 53.876 59.890 -6.014 RESID 110 (K): CB 31.678 31.678 30.466 1.212 RESID 110 (K): H 7.953 7.953 8.627 -0.674 RESID 111 (P): HA 4.292 4.292 4.192 0.100 RESID 111 (P): CA 64.121 64.121 65.994 -1.873 RESID 111 (P): CB 31.332 31.332 31.285 0.047 RESID 112 (E): N 117.313 117.313 117.008 0.305 RESID 112 (E): HA 4.177 4.177 4.029 0.148 RESID 112 (E): CA 57.597 57.597 59.517 -1.920 RESID 112 (E): CB 27.950 27.950 29.818 -1.868 RESID 112 (E): H 8.883 8.883 7.703 1.180 RESID 113 (D): N 118.516 118.516 119.934 -1.418 RESID 113 (D): HA 4.668 4.668 4.652 0.016 RESID 113 (D): CA 53.950 53.950 56.413 -2.463 RESID 113 (D): CB 38.957 38.957 40.484 -1.527 RESID 113 (D): H 8.136 8.136 7.718 0.418 RESID 114 (L): N 119.719 119.719 121.302 -1.583 RESID 114 (L): HA 4.288 4.288 4.097 0.191 RESID 114 (L): CA 56.079 56.079 57.945 -1.866 RESID 114 (L): CB 41.591 41.591 42.200 -0.610 RESID 114 (L): H 8.006 8.006 8.307 -0.301 RESID 115 (M): N 116.625 116.625 116.692 -0.067 RESID 115 (M): HA 4.385 4.385 4.221 0.164 RESID 115 (M): CA 56.410 56.410 58.669 -2.260 RESID 115 (M): CB 31.848 31.848 31.890 -0.042 RESID 115 (M): H 8.063 8.063 7.593 0.470 RESID 116 (D): N 118.258 118.258 119.881 -1.623 RESID 116 (D): HA 4.762 4.762 4.487 0.275 RESID 116 (D): CA 58.450 58.450 57.096 1.354 RESID 116 (D): CB 38.880 38.880 40.266 -1.386 RESID 116 (D): H 8.063 8.063 7.727 0.336 RESID 117 (S): N 112.500 112.500 117.047 -4.547 RESID 117 (S): HA 4.218 4.218 4.196 0.022 RESID 117 (S): CA 63.110 63.110 62.430 0.680 RESID 117 (S): CB 68.788 68.788 63.035 5.753 RESID 117 (S): H 8.225 8.225 8.435 -0.210 RESID 118 (K): N 122.382 122.382 122.255 0.127 RESID 118 (K): HA 4.350 4.350 4.091 0.259 RESID 118 (K): CA 58.197 58.197 59.295 -1.098 RESID 118 (K): CB 31.840 31.840 32.301 -0.461 RESID 118 (K): H 8.738 8.738 7.664 1.074 RESID 119 (L): N 117.828 117.828 119.563 -1.735 RESID 119 (L): HA 4.186 4.186 4.185 0.001 RESID 119 (L): CA 56.834 56.834 58.181 -1.347 RESID 119 (L): CB 41.070 41.070 42.085 -1.015 RESID 119 (L): H 8.223 8.223 7.435 0.788 RESID 120 (R): N 119.031 119.031 118.017 1.014 RESID 120 (R): HA 4.091 4.091 4.134 -0.043 RESID 120 (R): CA 59.546 59.546 58.913 0.633 RESID 120 (R): CB 29.120 29.120 29.260 -0.140 RESID 120 (R): H 8.099 8.099 7.821 0.278 RESID 121 (C): N 116.539 116.539 117.913 -1.374 RESID 121 (C): HA 4.395 4.395 4.223 0.172 RESID 121 (C): CA 61.417 61.417 64.239 -2.821 RESID 121 (C): CB 26.250 26.250 26.891 -0.641 RESID 121 (C): H 7.970 7.970 8.783 -0.813 RESID 122 (V): N 119.891 119.891 120.573 -0.682 RESID 122 (V): HA 3.762 3.762 3.812 -0.050 RESID 122 (V): CA 65.900 65.900 65.356 0.544 RESID 122 (V): CB 30.910 30.910 31.949 -1.039 RESID 122 (V): H 7.809 7.809 7.637 0.172 RESID 123 (F): N 119.203 119.203 118.173 1.030 RESID 123 (F): HA 4.293 4.293 4.283 0.010 RESID 123 (F): CA 60.993 60.993 60.900 0.093 RESID 123 (F): CB 38.202 38.202 39.156 -0.954 RESID 123 (F): H 8.104 8.104 7.960 0.144 RESID 124 (E): N 117.570 117.570 119.177 -1.607 RESID 124 (E): HA 4.054 4.054 4.201 -0.147 RESID 124 (E): CA 58.620 58.620 58.096 0.524 RESID 124 (E): CB 27.950 27.950 30.335 -2.385 RESID 124 (E): H 8.394 8.394 7.648 0.746 N HA C CA CB H RESID 3 (K): -0.935 0.215 ----- 0.295 1.597 0.102 RESID 4 (V): -0.129 0.151 ----- -0.898 -0.637 0.509 RESID 5 (E): -1.136 0.473 ----- -1.987 -0.877 -0.235 RESID 6 (Q): 1.965 0.124 ----- -0.828 -0.401 0.042 RESID 7 (V): 4.021 -0.141 ----- 1.027 0.438 0.474 RESID 8 (L): -1.412 0.394 ----- -1.686 -0.600 -0.079 RESID 9 (S): 4.189 0.402 ----- -0.550 1.760 -0.309 RESID 10 (L): 4.484 0.101 ----- -2.261 -0.016 0.075 RESID 11 (E): 0.453 -0.422 ----- -3.981 -0.835 -0.268 RESID 12 (P): ----- -0.491 ----- 1.122 0.587 ----- RESID 13 (Q): -2.676 -0.002 ----- -0.636 -0.348 0.768 RESID 14 (H): -0.772 0.646 ----- -1.958 0.251 -0.009 RESID 15 (E): 0.096 0.074 ----- -0.053 -1.756 0.647 RESID 16 (L): -4.059 0.256 ----- -2.885 -1.144 -0.361 RESID 17 (K): 5.346 0.399 ----- -3.282 0.331 -0.490 RESID 18 (F): 7.415 0.055 ----- 0.835 -0.252 0.601 RESID 19 (R): -1.623 0.345 ----- -2.240 0.249 -0.594 RESID 20 (G): -4.546 ----- ----- 0.001 ----- -0.490 RESID 21 (P): ----- 0.607 ----- -1.391 -0.633 ----- RESID 22 (F): 3.244 0.351 ----- -3.271 0.138 0.091 RESID 23 (T): 1.279 0.235 ----- -1.983 0.207 0.209 RESID 24 (D): -0.847 0.148 ----- -2.919 -2.378 -0.090 RESID 25 (V): -1.308 0.292 ----- -1.702 -0.199 0.416 RESID 26 (V): 0.042 0.471 ----- -3.452 0.129 0.091 RESID 27 (T): -0.809 0.414 ----- -3.397 0.506 0.314 RESID 28 (T): -2.944 0.441 ----- -2.588 0.102 0.617 RESID 29 (N): -1.995 0.016 ----- 1.220 -10.752 0.095 RESID 30 (L): -1.569 0.582 ----- -3.528 -3.305 -0.254 RESID 31 (K): 1.305 0.052 ----- 0.243 0.739 0.245 RESID 32 (L): -2.785 0.202 ----- -0.361 2.976 0.449 RESID 33 (G): -1.369 ----- ----- -1.136 ----- 0.231 RESID 34 (N): -0.793 -0.184 ----- 0.336 -0.108 0.143 RESID 35 (P): ----- 0.030 ----- 0.628 0.183 ----- RESID 36 (T): -4.687 0.571 ----- -1.206 1.739 -0.240 RESID 37 (D): -0.404 0.295 ----- -2.664 -1.465 0.048 RESID 38 (R): 2.505 0.306 ----- -0.660 1.901 -0.330 RESID 39 (N): 3.555 -0.019 ----- 0.723 -2.181 0.496 RESID 40 (V): -3.658 0.015 ----- -0.613 0.973 -0.334 RESID 41 (C): -3.571 -0.214 ----- 0.934 -3.067 0.226 RESID 42 (F): -4.035 0.126 ----- -0.086 0.928 -0.603 RESID 43 (K): 3.710 0.353 ----- -1.266 0.955 0.307 RESID 44 (V): 4.449 0.419 ----- -1.455 1.622 -0.702 RESID 45 (K): 8.694 0.089 ----- -1.026 -0.133 0.324 RESID 46 (T): 0.144 0.399 ----- -4.181 0.720 -0.375 RESID 47 (T): 0.711 0.487 ----- -1.951 1.334 0.248 RESID 48 (A): 5.632 -0.075 ----- 0.719 -2.133 -0.019 RESID 52 (Y): ----- -0.018 ----- 0.636 0.566 ----- RESID 53 (C): -3.023 0.051 ----- -1.042 -1.499 -0.436 RESID 54 (V): 0.220 0.487 ----- -1.492 1.833 0.021 RESID 55 (R): -2.087 0.092 ----- -0.273 -2.496 0.824 RESID 56 (S): 3.156 0.360 ----- -1.506 0.977 -0.364 RESID 57 (N): 3.425 0.288 ----- -1.876 0.312 0.172 RESID 58 (S): 1.437 0.145 ----- -1.172 -0.434 0.340 RESID 59 (G): 3.227 ----- ----- 0.473 ----- 0.607 RESID 60 (I): 0.843 0.708 ----- -2.542 0.382 0.122 RESID 61 (I): 1.138 -0.182 ----- -2.464 0.954 -0.177 RESID 62 (D): 1.704 0.142 ----- 4.784 -1.760 0.045 RESID 63 (A): 4.258 0.041 ----- -0.181 -0.672 0.380 RESID 64 (G): 21.471 ----- ----- 1.086 ----- 0.626 RESID 65 (A): -1.453 0.169 ----- -1.014 -1.366 0.397 RESID 66 (S): 3.226 0.059 ----- 0.319 0.040 0.268 RESID 67 (I): -2.316 0.213 ----- -1.417 0.433 -0.714 RESID 68 (N): 8.754 0.274 ----- -1.983 -1.328 0.250 RESID 69 (V): 0.211 -0.159 ----- -0.428 -0.379 0.503 RESID 70 (S): 1.112 0.000 ----- ----- ----- 0.322 RESID 71 (V): 4.820 0.368 ----- ----- ----- -0.022 RESID 74 (Q): 3.612 0.463 ----- ----- ----- 0.459 RESID 75 (P): ----- -0.086 ----- 0.377 1.650 ----- RESID 76 (F): 0.910 -0.005 ----- -1.143 -0.407 0.310 RESID 77 (D): 0.016 0.775 ----- -1.791 -1.154 0.996 RESID 78 (Y): 8.592 -0.148 ----- 2.095 0.903 0.588 RESID 79 (D): 0.296 0.338 ----- -6.674 0.409 -0.279 RESID 80 (P): ----- -0.145 ----- 0.463 0.948 ----- RESID 81 (N): -2.694 -0.034 ----- -0.430 -0.335 -0.112 RESID 82 (E): 0.209 0.173 ----- -2.240 -1.349 -0.845 RESID 83 (K): 1.305 0.250 ----- -2.047 -0.252 -0.212 RESID 84 (S): 1.829 0.114 ----- -0.976 -0.279 -0.055 RESID 85 (K): 2.523 0.407 ----- -1.119 0.836 0.762 RESID 86 (H): -5.302 0.211 ----- -0.299 -5.051 -0.304 RESID 87 (K): 1.451 -0.302 ----- 0.330 -1.822 -0.039 RESID 88 (F): -1.904 0.336 ----- -4.493 -0.626 -0.691 RESID 89 (M): 3.179 0.244 ----- -3.025 0.433 -0.073 RESID 90 (V): 2.581 0.143 ----- -1.180 1.117 -0.001 RESID 91 (Q): 0.805 -0.162 ----- -1.636 0.092 1.032 RESID 92 (S): 0.443 0.105 ----- -1.698 0.331 0.293 RESID 93 (M): -1.057 0.287 ----- -1.585 0.158 0.430 RESID 94 (F): 2.122 0.323 ----- -0.985 1.101 0.661 RESID 95 (A): 5.165 0.533 ----- -1.183 -0.032 0.990 RESID 96 (P): ----- 0.317 ----- -1.437 -0.274 ----- RESID 97 (T): 0.536 0.247 ----- -3.689 0.836 -0.012 RESID 98 (D): 0.283 0.468 ----- -3.780 -2.050 0.357 RESID 99 (T): 1.134 0.194 ----- -2.176 0.123 0.639 RESID 100 (S): 0.165 0.186 ----- -0.822 -0.147 0.653 RESID 101 (D): -1.674 0.233 ----- -2.144 -2.694 0.345 RESID 102 (M): 0.445 0.114 ----- -1.744 -0.806 0.681 RESID 103 (E): -0.088 -0.075 ----- -0.338 -2.276 0.082 RESID 104 (A): -0.890 -0.077 ----- -0.507 -0.666 -0.451 RESID 105 (V): -0.496 -0.149 ----- -0.759 -0.803 0.211 RESID 106 (W): 1.698 0.074 ----- -1.089 -0.819 0.494 RESID 107 (K): -2.631 -0.258 ----- -0.645 -0.528 0.404 RESID 108 (E): -3.016 0.207 ----- -1.884 -1.674 -0.417 RESID 109 (A): 2.972 0.309 ----- -0.208 0.670 0.476 RESID 110 (K): -3.500 0.159 ----- -6.014 1.212 -0.674 RESID 111 (P): ----- 0.100 ----- -1.873 0.047 ----- RESID 112 (E): 0.305 0.148 ----- -1.920 -1.868 1.180 RESID 113 (D): -1.418 0.016 ----- -2.463 -1.527 0.418 RESID 114 (L): -1.583 0.191 ----- -1.866 -0.610 -0.301 RESID 115 (M): -0.067 0.164 ----- -2.260 -0.042 0.470 RESID 116 (D): -1.623 0.275 ----- 1.354 -1.386 0.336 RESID 117 (S): -4.547 0.022 ----- 0.680 5.753 -0.210 RESID 118 (K): 0.127 0.259 ----- -1.098 -0.461 1.074 RESID 119 (L): -1.735 0.001 ----- -1.347 -1.015 0.788 RESID 120 (R): 1.014 -0.043 ----- 0.633 -0.140 0.278 RESID 121 (C): -1.374 0.172 ----- -2.821 -0.641 -0.813 RESID 122 (V): -0.682 -0.050 ----- 0.544 -1.039 0.172 RESID 123 (F): 1.030 0.010 ----- 0.093 -0.954 0.144 RESID 124 (E): -1.607 -0.147 ----- 0.524 -2.385 0.746 DATA CS_STAT_INFO N RMS: 3.573 ppm Count: 110 Average Difference: -0.696 +/- 3.520 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 119 Average Difference: -0.165 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.992 ppm Count: 115 Average Difference: 1.162 +/- 1.625 ppm DATA CS_STAT_INFO CB RMS: 1.738 ppm Count: 111 Average Difference: 0.354 +/- 1.709 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 110 Average Difference: -0.148 +/- 0.444 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 126.442 1.526 RESID 2 (A): HA 4.491 4.491 4.597 -0.106 RESID 2 (A): CA 52.320 52.320 51.520 0.800 RESID 2 (A): CB 18.810 18.810 21.774 -2.964 RESID 2 (A): H 8.793 8.793 8.060 0.733 RESID 3 (K): N 120.234 120.234 121.753 -1.519 RESID 3 (K): HA 4.395 4.395 4.310 0.085 RESID 3 (K): CA 56.913 56.913 56.206 0.707 RESID 3 (K): CB 32.120 32.120 32.543 -0.423 RESID 3 (K): H 8.623 8.623 8.339 0.284 RESID 4 (V): N 119.633 119.633 129.297 -9.664 RESID 4 (V): HA 3.893 3.893 3.613 0.280 RESID 4 (V): CA 64.480 64.480 65.840 -1.359 RESID 4 (V): CB 31.270 31.270 31.465 -0.195 RESID 4 (V): H 8.468 8.468 8.818 -0.350 RESID 5 (E): N 119.289 119.289 119.138 0.151 RESID 5 (E): HA 4.425 4.425 4.064 0.361 RESID 5 (E): CA 57.770 57.770 59.691 -1.921 RESID 5 (E): CB 27.920 27.920 29.208 -1.288 RESID 5 (E): H 8.314 8.314 8.620 -0.306 RESID 6 (Q): N 119.030 119.030 118.029 1.001 RESID 6 (Q): HA 4.292 4.292 4.109 0.183 RESID 6 (Q): CA 57.435 57.435 58.285 -0.850 RESID 6 (Q): CB 28.374 28.374 28.600 -0.226 RESID 6 (Q): H 8.097 8.097 8.225 -0.128 RESID 7 (V): N 118.687 118.687 119.420 -0.733 RESID 7 (V): HA 3.986 3.986 3.869 0.117 RESID 7 (V): CA 63.619 63.619 63.625 -0.006 RESID 7 (V): CB 31.678 31.678 32.048 -0.371 RESID 7 (V): H 7.974 7.974 8.085 -0.111 RESID 8 (L): N 120.406 120.406 121.124 -0.718 RESID 8 (L): HA 4.352 4.352 4.049 0.303 RESID 8 (L): CA 55.480 55.480 57.368 -1.888 RESID 8 (L): CB 41.400 41.400 42.288 -0.888 RESID 8 (L): H 8.039 8.039 8.159 -0.120 RESID 9 (S): N 114.418 114.418 110.017 4.401 RESID 9 (S): HA 4.501 4.501 4.019 0.482 RESID 9 (S): CA 58.510 58.510 59.586 -1.076 RESID 9 (S): CB 63.210 63.210 61.785 1.425 RESID 9 (S): H 7.974 7.974 7.790 0.184 RESID 10 (L): N 122.211 122.211 118.056 4.155 RESID 10 (L): HA 4.444 4.444 4.232 0.212 RESID 10 (L): CA 54.650 54.650 56.067 -1.417 RESID 10 (L): CB 42.170 42.170 41.821 0.349 RESID 10 (L): H 7.946 7.946 8.131 -0.185 RESID 11 (E): N 119.398 119.398 118.942 0.456 RESID 11 (E): HA 4.055 4.055 4.245 -0.190 RESID 11 (E): CA 54.010 54.010 58.439 -4.429 RESID 11 (E): CB 27.950 27.950 29.090 -1.140 RESID 11 (E): H 8.077 8.077 8.439 -0.362 RESID 12 (P): HA 4.485 4.485 4.649 -0.164 RESID 12 (P): CA 63.535 63.535 62.444 1.091 RESID 12 (P): CB 31.332 31.332 32.033 -0.701 RESID 13 (Q): N 118.344 118.344 123.597 -5.253 RESID 13 (Q): HA 4.280 4.280 4.100 0.180 RESID 13 (Q): CA 56.209 56.209 57.624 -1.415 RESID 13 (Q): CB 28.230 28.230 29.129 -0.899 RESID 13 (Q): H 8.675 8.675 8.766 -0.091 RESID 14 (H): N 117.141 117.141 116.006 1.135 RESID 14 (H): HA 4.785 4.785 4.380 0.405 RESID 14 (H): CA 54.993 54.993 56.172 -1.179 RESID 14 (H): CB 28.608 28.608 29.888 -1.280 RESID 14 (H): H 8.284 8.284 8.086 0.198 RESID 15 (E): N 119.547 119.547 124.008 -4.461 RESID 15 (E): HA 4.421 4.421 4.107 0.314 RESID 15 (E): CA 55.900 55.900 57.262 -1.362 RESID 15 (E): CB 28.797 28.797 29.858 -1.061 RESID 15 (E): H 8.344 8.344 8.733 -0.389 RESID 16 (L): N 122.211 122.211 120.047 2.164 RESID 16 (L): HA 4.421 4.421 3.726 0.695 RESID 16 (L): CA 54.720 54.720 54.728 -0.008 RESID 16 (L): CB 41.845 41.845 40.531 1.314 RESID 16 (L): H 8.258 8.258 7.648 0.610 RESID 17 (K): N 121.008 121.008 116.700 4.308 RESID 17 (K): HA 4.409 4.409 3.990 0.419 RESID 17 (K): CA 55.570 55.570 59.986 -4.417 RESID 17 (K): CB 32.525 32.525 31.904 0.621 RESID 17 (K): H 8.092 8.092 8.937 -0.845 RESID 18 (F): N 119.805 119.805 113.853 5.952 RESID 18 (F): HA 4.737 4.737 4.737 0.000 RESID 18 (F): CA 57.265 57.265 57.144 0.121 RESID 18 (F): CB 39.388 39.388 39.619 -0.231 RESID 18 (F): H 8.183 8.183 7.660 0.523 RESID 19 (R): N 121.010 121.010 120.907 0.103 RESID 19 (R): HA 4.456 4.456 4.291 0.165 RESID 19 (R): CA 55.810 55.810 57.152 -1.342 RESID 19 (R): CB 30.613 30.613 30.485 0.128 RESID 19 (R): H 8.283 8.283 8.710 -0.427 RESID 20 (G): N 109.321 109.321 110.165 -0.844 RESID 20 (G): CA 44.890 44.890 45.219 -0.329 RESID 20 (G): H 8.204 8.204 8.645 -0.441 RESID 21 (P): HA 4.544 4.544 3.991 0.553 RESID 21 (P): CA 63.530 63.530 66.006 -2.476 RESID 21 (P): CB 31.254 31.254 31.355 -0.101 RESID 22 (F): N 118.773 118.773 114.582 4.191 RESID 22 (F): HA 4.538 4.538 4.244 0.294 RESID 22 (F): CA 58.960 58.960 62.249 -3.289 RESID 22 (F): CB 38.618 38.618 38.572 0.046 RESID 22 (F): H 8.505 8.505 8.281 0.224 RESID 23 (T): N 112.672 112.672 111.507 1.165 RESID 23 (T): HA 4.338 4.338 4.047 0.291 RESID 23 (T): CA 63.953 63.953 65.587 -1.634 RESID 23 (T): CB 68.510 68.510 68.981 -0.471 RESID 23 (T): H 8.150 8.150 7.924 0.226 RESID 24 (D): N 121.093 121.093 121.516 -0.423 RESID 24 (D): HA 4.668 4.668 4.469 0.199 RESID 24 (D): CA 54.893 54.893 56.679 -1.786 RESID 24 (D): CB 38.880 38.880 40.619 -1.739 RESID 24 (D): H 8.238 8.238 8.371 -0.133 RESID 25 (V): N 119.289 119.289 120.117 -0.828 RESID 25 (V): HA 4.044 4.044 3.758 0.286 RESID 25 (V): CA 63.830 63.830 65.609 -1.779 RESID 25 (V): CB 31.640 31.640 31.866 -0.226 RESID 25 (V): H 7.900 7.900 7.196 0.704 RESID 26 (V): N 119.547 119.547 116.856 2.691 RESID 26 (V): HA 4.016 4.016 3.667 0.349 RESID 26 (V): CA 63.230 63.230 65.996 -2.766 RESID 26 (V): CB 31.030 31.030 30.249 0.781 RESID 26 (V): H 7.903 7.903 7.666 0.237 RESID 27 (T): N 115.078 115.078 112.510 2.568 RESID 27 (T): HA 4.409 4.409 3.972 0.437 RESID 27 (T): CA 63.564 63.564 66.664 -3.100 RESID 27 (T): CB 68.770 68.770 68.314 0.456 RESID 27 (T): H 8.012 8.012 7.795 0.217 RESID 28 (T): N 113.016 113.016 113.181 -0.165 RESID 28 (T): HA 4.409 4.409 4.005 0.404 RESID 28 (T): CA 63.564 63.564 65.530 -1.966 RESID 28 (T): CB 68.770 68.770 68.703 0.067 RESID 28 (T): H 8.191 8.191 7.452 0.739 RESID 29 (N): N 117.740 117.740 119.737 -1.997 RESID 29 (N): HA 4.421 4.421 4.424 -0.003 RESID 29 (N): CA 57.770 57.770 56.775 0.995 RESID 29 (N): CB 27.858 27.858 38.614 -10.756 RESID 29 (N): H 8.335 8.335 8.121 0.214 RESID 30 (L): N 118.687 118.687 119.857 -1.170 RESID 30 (L): HA 4.669 4.669 4.107 0.562 RESID 30 (L): CA 54.469 54.469 57.823 -3.354 RESID 30 (L): CB 38.620 38.620 41.994 -3.374 RESID 30 (L): H 8.140 8.140 8.555 -0.415 RESID 31 (K): N 119.719 119.719 118.666 1.053 RESID 31 (K): HA 4.411 4.411 4.382 0.029 RESID 31 (K): CA 55.655 55.655 55.470 0.185 RESID 31 (K): CB 31.670 31.670 31.065 0.605 RESID 31 (K): H 8.011 8.011 7.770 0.241 RESID 32 (L): N 121.093 121.093 125.287 -4.194 RESID 32 (L): HA 4.414 4.414 4.281 0.133 RESID 32 (L): CA 54.505 54.505 55.037 -0.532 RESID 32 (L): CB 42.180 42.180 39.348 2.832 RESID 32 (L): H 8.147 8.147 7.921 0.226 RESID 33 (G): N 107.946 107.946 109.880 -1.934 RESID 33 (G): CA 44.550 44.550 45.644 -1.094 RESID 33 (G): H 8.313 8.313 8.162 0.151 RESID 34 (N): N 119.031 119.031 120.378 -1.347 RESID 34 (N): HA 5.051 5.051 5.162 -0.111 RESID 34 (N): CA 50.780 50.780 51.272 -0.492 RESID 34 (N): CB 38.530 38.530 39.112 -0.582 RESID 34 (N): H 8.354 8.354 8.514 -0.160 RESID 35 (P): HA 4.546 4.546 4.340 0.206 RESID 35 (P): CA 63.530 63.530 64.454 -0.924 RESID 35 (P): CB 31.417 31.417 32.623 -1.206 RESID 36 (T): N 111.899 111.899 109.181 2.718 RESID 36 (T): HA 4.362 4.362 4.302 0.060 RESID 36 (T): CA 62.010 62.010 61.597 0.412 RESID 36 (T): CB 69.040 69.040 70.251 -1.211 RESID 36 (T): H 8.135 8.135 7.833 0.302 RESID 37 (D): N 121.265 121.265 123.099 -1.834 RESID 37 (D): HA 4.738 4.738 4.516 0.222 RESID 37 (D): CA 53.530 53.530 54.907 -1.377 RESID 37 (D): CB 39.380 39.380 40.867 -1.487 RESID 37 (D): H 8.170 8.170 8.400 -0.230 RESID 38 (R): N 120.320 120.320 124.546 -4.226 RESID 38 (R): HA 4.350 4.350 4.438 -0.088 RESID 38 (R): CA 55.994 55.994 55.891 0.103 RESID 38 (R): CB 30.060 30.060 30.101 -0.041 RESID 38 (R): H 8.190 8.190 8.653 -0.463 RESID 39 (N): N 118.859 118.859 115.809 3.050 RESID 39 (N): HA 4.785 4.785 4.896 -0.111 RESID 39 (N): CA 53.114 53.114 52.321 0.793 RESID 39 (N): CB 38.370 38.370 41.921 -3.551 RESID 39 (N): H 8.417 8.417 7.651 0.766 RESID 40 (V): N 119.416 119.416 116.886 2.530 RESID 40 (V): HA 4.177 4.177 3.976 0.201 RESID 40 (V): CA 62.433 62.433 63.308 -0.875 RESID 40 (V): CB 32.100 32.100 32.440 -0.340 RESID 40 (V): H 8.037 8.037 8.362 -0.325 RESID 41 (C): N 121.046 121.046 115.631 5.415 RESID 41 (C): HA 4.500 4.500 4.029 0.471 RESID 41 (C): CA 58.621 58.621 59.755 -1.134 RESID 41 (C): CB 27.181 27.181 28.138 -0.957 RESID 41 (C): H 8.275 8.275 8.042 0.233 RESID 42 (F): N 121.523 121.523 120.388 1.135 RESID 42 (F): HA 4.716 4.716 4.698 0.018 RESID 42 (F): CA 57.689 57.689 55.903 1.786 RESID 42 (F): CB 39.134 39.134 38.234 0.899 RESID 42 (F): H 8.255 8.255 7.473 0.782 RESID 43 (K): N 121.953 121.953 124.136 -2.183 RESID 43 (K): HA 4.424 4.424 4.002 0.422 RESID 43 (K): CA 55.994 55.994 56.860 -0.866 RESID 43 (K): CB 32.779 32.779 32.302 0.477 RESID 43 (K): H 8.177 8.177 8.295 -0.118 RESID 44 (V): N 120.578 120.578 116.049 4.529 RESID 44 (V): HA 4.177 4.177 3.808 0.369 RESID 44 (V): CA 62.264 62.264 63.821 -1.556 RESID 44 (V): CB 32.186 32.186 30.184 2.002 RESID 44 (V): H 8.118 8.118 8.726 -0.608 RESID 45 (K): N 124.187 124.187 116.660 7.527 RESID 45 (K): HA 4.476 4.476 4.355 0.121 RESID 45 (K): CA 56.164 56.164 57.147 -0.983 RESID 45 (K): CB 32.520 32.520 33.490 -0.971 RESID 45 (K): H 8.404 8.404 7.799 0.605 RESID 46 (T): N 114.649 114.649 114.814 -0.165 RESID 46 (T): HA 4.491 4.491 4.415 0.076 RESID 46 (T): CA 61.247 61.247 61.558 -0.311 RESID 46 (T): CB 69.381 69.381 68.869 0.512 RESID 46 (T): H 8.135 8.135 8.116 0.019 RESID 47 (T): N 116.109 116.109 120.870 -4.761 RESID 47 (T): HA 4.436 4.436 4.550 -0.114 RESID 47 (T): CA 61.240 61.240 59.380 1.860 RESID 47 (T): CB 69.384 69.384 70.983 -1.599 RESID 47 (T): H 8.110 8.110 7.754 0.356 RESID 48 (A): N 127.109 127.109 122.317 4.792 RESID 48 (A): HA 4.668 4.668 4.859 -0.191 RESID 48 (A): CA 50.400 50.400 48.872 1.528 RESID 48 (A): CB 17.610 17.610 18.753 -1.143 RESID 48 (A): H 8.303 8.303 8.234 0.069 RESID 52 (Y): HA 4.678 4.678 4.186 0.492 RESID 52 (Y): CA 58.343 58.343 58.910 -0.567 RESID 52 (Y): CB 38.710 38.710 37.446 1.264 RESID 53 (C): N 119.633 119.633 120.838 -1.205 RESID 53 (C): HA 4.641 4.641 4.496 0.145 RESID 53 (C): CA 57.858 57.858 57.925 -0.067 RESID 53 (C): CB 27.696 27.696 29.339 -1.643 RESID 53 (C): H 8.229 8.229 8.500 -0.271 RESID 54 (V): N 121.265 121.265 124.421 -3.156 RESID 54 (V): HA 4.231 4.231 3.820 0.411 RESID 54 (V): CA 62.179 62.179 63.835 -1.656 RESID 54 (V): CB 32.186 32.186 31.740 0.446 RESID 54 (V): H 8.225 8.225 8.447 -0.222 RESID 55 (R): N 123.330 123.330 125.716 -2.386 RESID 55 (R): HA 4.491 4.491 4.383 0.108 RESID 55 (R): CA 55.486 55.486 57.199 -1.713 RESID 55 (R): CB 30.492 30.492 32.968 -2.476 RESID 55 (R): H 8.430 8.430 8.491 -0.061 RESID 56 (S): N 116.367 116.367 111.136 5.231 RESID 56 (S): HA 4.518 4.518 4.539 -0.021 RESID 56 (S): CA 57.943 57.943 58.212 -0.269 RESID 56 (S): CB 63.619 63.619 63.621 -0.002 RESID 56 (S): H 8.357 8.357 8.347 0.010 RESID 57 (N): N 120.578 120.578 119.458 1.120 RESID 57 (N): HA 4.846 4.846 4.710 0.136 RESID 57 (N): CA 52.760 52.760 54.501 -1.741 RESID 57 (N): CB 38.534 38.534 38.461 0.073 RESID 57 (N): H 8.547 8.547 8.417 0.130 RESID 58 (S): N 115.508 115.508 114.715 0.793 RESID 58 (S): HA 4.505 4.505 4.474 0.031 RESID 58 (S): CA 58.620 58.620 59.796 -1.176 RESID 58 (S): CB 63.365 63.365 64.349 -0.984 RESID 58 (S): H 8.326 8.326 7.879 0.447 RESID 59 (G): N 110.610 110.610 108.719 1.891 RESID 59 (G): CA 45.230 45.230 44.819 0.411 RESID 59 (G): H 8.469 8.469 8.054 0.415 RESID 60 (I): N 120.062 120.062 118.274 1.788 RESID 60 (I): HA 4.186 4.186 3.400 0.786 RESID 60 (I): CA 62.010 62.010 64.551 -2.541 RESID 60 (I): CB 38.200 38.200 37.820 0.380 RESID 60 (I): H 8.198 8.198 8.220 -0.022 RESID 61 (I): N 120.836 120.836 119.268 1.568 RESID 61 (I): HA 4.177 4.177 3.972 0.205 RESID 61 (I): CA 61.162 61.162 64.974 -3.812 RESID 61 (I): CB 38.117 38.117 38.094 0.023 RESID 61 (I): H 8.046 8.046 8.323 -0.277 RESID 62 (D): N 121.867 121.867 119.658 2.209 RESID 62 (D): HA 4.709 4.709 4.708 0.001 RESID 62 (D): CA 61.247 61.247 56.480 4.768 RESID 62 (D): CB 39.049 39.049 40.854 -1.805 RESID 62 (D): H 8.351 8.351 8.433 -0.082 RESID 63 (A): N 123.757 123.757 121.578 2.179 RESID 63 (A): HA 4.341 4.341 4.175 0.166 RESID 63 (A): CA 52.944 52.944 53.252 -0.308 RESID 63 (A): CB 18.460 18.460 18.812 -0.352 RESID 63 (A): H 8.255 8.255 8.089 0.166 RESID 64 (G): N 128.656 128.656 104.981 23.675 RESID 64 (G): CA 45.400 45.400 44.829 0.571 RESID 64 (G): H 8.445 8.445 7.640 0.805 RESID 65 (A): N 122.297 122.297 120.960 1.337 RESID 65 (A): HA 4.436 4.436 4.596 -0.160 RESID 65 (A): CA 52.350 52.350 51.510 0.840 RESID 65 (A): CB 18.880 18.880 19.702 -0.822 RESID 65 (A): H 8.028 8.028 7.530 0.498 RESID 66 (S): N 113.618 113.618 113.251 0.367 RESID 66 (S): HA 4.573 4.573 4.897 -0.324 RESID 66 (S): CA 58.234 58.234 57.884 0.350 RESID 66 (S): CB 63.590 63.590 63.419 0.171 RESID 66 (S): H 8.182 8.182 7.563 0.619 RESID 67 (I): N 120.836 120.836 120.535 0.301 RESID 67 (I): HA 4.272 4.272 4.027 0.245 RESID 67 (I): CA 60.560 60.560 61.783 -1.223 RESID 67 (I): CB 38.370 38.370 38.911 -0.541 RESID 67 (I): H 7.965 7.965 8.288 -0.323 RESID 68 (N): N 122.812 122.812 116.114 6.698 RESID 68 (N): HA 4.942 4.942 4.365 0.577 RESID 68 (N): CA 52.260 52.260 54.947 -2.687 RESID 68 (N): CB 38.200 38.200 37.110 1.090 RESID 68 (N): H 8.361 8.361 8.463 -0.102 RESID 69 (V): N 120.922 120.922 120.490 0.432 RESID 69 (V): HA 4.013 4.013 4.009 0.004 RESID 69 (V): CA 63.780 63.780 64.678 -0.898 RESID 69 (V): CB 31.586 31.586 31.346 0.240 RESID 69 (V): H 8.522 8.522 7.979 0.543 RESID 70 (S): N 116.281 116.281 116.677 -0.396 RESID 70 (S): HA 4.300 4.300 4.362 -0.062 RESID 70 (S): H 8.426 8.426 8.068 0.358 RESID 71 (V): N 119.763 119.763 117.087 2.676 RESID 71 (V): HA 4.091 4.091 3.674 0.417 RESID 71 (V): H 7.721 7.721 7.528 0.193 RESID 74 (Q): N 121.437 121.437 116.196 5.241 RESID 74 (Q): HA 4.723 4.723 4.202 0.521 RESID 74 (Q): H 8.172 8.172 8.226 -0.054 RESID 75 (P): HA 4.395 4.395 4.377 0.018 RESID 75 (P): CA 63.530 63.530 64.935 -1.405 RESID 75 (P): CB 31.593 31.593 31.999 -0.406 RESID 76 (F): N 115.508 115.508 118.757 -3.249 RESID 76 (F): HA 4.655 4.655 4.506 0.149 RESID 76 (F): CA 57.000 57.000 58.499 -1.500 RESID 76 (F): CB 38.788 38.788 37.812 0.976 RESID 76 (F): H 7.845 7.845 7.636 0.209 RESID 77 (D): N 118.687 118.687 118.471 0.216 RESID 77 (D): HA 4.746 4.746 4.595 0.151 RESID 77 (D): CA 52.690 52.690 53.332 -0.642 RESID 77 (D): CB 38.449 38.449 42.093 -3.643 RESID 77 (D): H 8.127 8.127 8.008 0.119 RESID 78 (Y): N 120.320 120.320 116.810 3.510 RESID 78 (Y): HA 4.600 4.600 4.600 0.000 RESID 78 (Y): CA 57.260 57.260 56.319 0.941 RESID 78 (Y): CB 38.710 38.710 38.580 0.130 RESID 78 (Y): H 7.882 7.882 7.597 0.285 RESID 79 (D): N 122.898 122.898 123.939 -1.041 RESID 79 (D): HA 4.956 4.956 4.387 0.569 RESID 79 (D): CA 50.390 50.390 54.462 -4.072 RESID 79 (D): CB 40.250 40.250 41.518 -1.268 RESID 79 (D): H 8.211 8.211 8.048 0.163 RESID 80 (P): HA 4.397 4.397 4.430 -0.033 RESID 80 (P): CA 63.443 63.443 63.157 0.286 RESID 80 (P): CB 31.500 31.500 30.131 1.369 RESID 81 (N): N 116.711 116.711 119.584 -2.873 RESID 81 (N): HA 4.751 4.751 4.660 0.091 RESID 81 (N): CA 53.198 53.198 53.265 -0.067 RESID 81 (N): CB 38.280 38.280 40.028 -1.748 RESID 81 (N): H 8.413 8.413 8.214 0.199 RESID 82 (E): N 120.234 120.234 125.299 -5.065 RESID 82 (E): HA 4.313 4.313 3.879 0.434 RESID 82 (E): CA 56.326 56.326 60.165 -3.839 RESID 82 (E): CB 28.450 28.450 30.033 -1.583 RESID 82 (E): H 7.957 7.957 8.842 -0.885 RESID 83 (K): N 120.836 120.836 117.710 3.126 RESID 83 (K): HA 4.371 4.371 4.088 0.283 RESID 83 (K): CA 56.450 56.450 58.818 -2.368 RESID 83 (K): CB 32.010 32.010 32.141 -0.131 RESID 83 (K): H 8.251 8.251 7.758 0.493 RESID 84 (S): N 115.078 115.078 114.882 0.196 RESID 84 (S): HA 4.477 4.477 4.354 0.123 RESID 84 (S): CA 58.256 58.256 59.695 -1.439 RESID 84 (S): CB 63.230 63.230 63.139 0.091 RESID 84 (S): H 8.143 8.143 7.883 0.260 RESID 85 (K): N 122.125 122.125 121.435 0.690 RESID 85 (K): HA 4.341 4.341 3.894 0.447 RESID 85 (K): CA 56.164 56.164 58.418 -2.254 RESID 85 (K): CB 32.270 32.270 32.768 -0.498 RESID 85 (K): H 8.155 8.155 7.846 0.309 RESID 86 (H): N 118.172 118.172 115.422 2.750 RESID 86 (H): HA 4.737 4.737 4.437 0.300 RESID 86 (H): CA 54.970 54.970 56.870 -1.900 RESID 86 (H): CB 28.530 28.530 29.091 -0.561 RESID 86 (H): H 8.341 8.341 8.386 -0.045 RESID 87 (K): N 122.125 122.125 118.092 4.033 RESID 87 (K): HA 4.338 4.338 4.378 -0.040 RESID 87 (K): CA 56.503 56.503 54.526 1.977 RESID 87 (K): CB 32.690 32.690 35.188 -2.498 RESID 87 (K): H 8.334 8.334 8.354 -0.020 RESID 88 (F): N 120.578 120.578 117.941 2.637 RESID 88 (F): HA 4.696 4.696 4.899 -0.203 RESID 88 (F): CA 57.682 57.682 59.687 -2.005 RESID 88 (F): CB 39.040 39.040 38.900 0.140 RESID 88 (F): H 8.411 8.411 8.387 0.024 RESID 89 (M): N 121.867 121.867 118.245 3.622 RESID 89 (M): HA 4.527 4.527 4.332 0.195 RESID 89 (M): CA 55.394 55.394 57.751 -2.357 RESID 89 (M): CB 32.600 32.600 32.922 -0.322 RESID 89 (M): H 8.343 8.343 7.639 0.704 RESID 90 (V): N 120.148 120.148 117.001 3.147 RESID 90 (V): HA 4.026 4.026 3.794 0.232 RESID 90 (V): CA 63.535 63.535 63.926 -0.391 RESID 90 (V): CB 31.840 31.840 30.681 1.159 RESID 90 (V): H 8.245 8.245 7.813 0.432 RESID 91 (Q): N 120.234 120.234 119.577 0.657 RESID 91 (Q): HA 4.272 4.272 3.876 0.396 RESID 91 (Q): CA 57.000 57.000 58.846 -1.846 RESID 91 (Q): CB 28.450 28.450 28.109 0.341 RESID 91 (Q): H 8.598 8.598 7.807 0.791 RESID 92 (S): N 114.305 114.305 112.569 1.736 RESID 92 (S): HA 4.465 4.465 4.163 0.302 RESID 92 (S): CA 58.960 58.960 59.862 -0.902 RESID 92 (S): CB 63.196 63.196 63.024 0.172 RESID 92 (S): H 8.051 8.051 7.720 0.331 RESID 93 (M): N 120.148 120.148 120.166 -0.018 RESID 93 (M): HA 4.341 4.341 4.194 0.147 RESID 93 (M): CA 56.157 56.157 57.392 -1.235 RESID 93 (M): CB 32.680 32.680 32.960 -0.280 RESID 93 (M): H 8.031 8.031 7.827 0.203 RESID 94 (F): N 116.281 116.281 113.283 2.998 RESID 94 (F): HA 4.778 4.778 4.349 0.429 RESID 94 (F): CA 56.418 56.418 57.875 -1.457 RESID 94 (F): CB 39.550 39.550 39.116 0.434 RESID 94 (F): H 7.758 7.758 7.592 0.166 RESID 95 (A): N 124.703 124.703 120.262 4.441 RESID 95 (A): HA 4.715 4.715 3.865 0.850 RESID 95 (A): CA 50.063 50.063 52.195 -2.132 RESID 95 (A): CB 18.030 18.030 17.085 0.945 RESID 95 (A): H 8.110 8.110 6.898 1.212 RESID 96 (P): HA 4.600 4.600 4.141 0.459 RESID 96 (P): CA 63.443 63.443 63.565 -0.122 RESID 96 (P): CB 31.330 31.330 30.482 0.848 RESID 97 (T): N 111.126 111.126 115.643 -4.517 RESID 97 (T): HA 4.385 4.385 3.911 0.474 RESID 97 (T): CA 62.010 62.010 66.407 -4.397 RESID 97 (T): CB 68.957 68.957 68.711 0.246 RESID 97 (T): H 8.033 8.033 8.565 -0.532 RESID 98 (D): N 120.836 120.836 118.749 2.087 RESID 98 (D): HA 4.821 4.821 4.449 0.372 RESID 98 (D): CA 53.790 53.790 56.337 -2.547 RESID 98 (D): CB 38.710 38.710 39.714 -1.004 RESID 98 (D): H 8.306 8.306 8.567 -0.261 RESID 99 (T): N 113.703 113.703 112.752 0.951 RESID 99 (T): HA 4.259 4.259 4.021 0.238 RESID 99 (T): CA 63.450 63.450 65.080 -1.630 RESID 99 (T): CB 68.450 68.450 68.686 -0.236 RESID 99 (T): H 8.224 8.224 7.527 0.697 RESID 100 (S): N 117.828 117.828 117.416 0.412 RESID 100 (S): HA 4.444 4.444 4.262 0.182 RESID 100 (S): CA 59.960 59.960 61.248 -1.288 RESID 100 (S): CB 62.680 62.680 62.508 0.172 RESID 100 (S): H 8.345 8.345 7.802 0.543 RESID 101 (D): N 121.609 121.609 122.612 -1.003 RESID 101 (D): HA 4.715 4.715 4.544 0.171 RESID 101 (D): CA 54.880 54.880 56.295 -1.415 RESID 101 (D): CB 38.195 38.195 40.753 -2.558 RESID 101 (D): H 8.395 8.395 7.527 0.868 RESID 102 (M): N 118.859 118.859 117.557 1.302 RESID 102 (M): HA 4.313 4.313 4.033 0.280 RESID 102 (M): CA 57.680 57.680 59.687 -2.007 RESID 102 (M): CB 32.020 32.020 32.728 -0.708 RESID 102 (M): H 8.248 8.248 7.604 0.644 RESID 103 (E): N 118.086 118.086 117.914 0.172 RESID 103 (E): HA 4.150 4.150 4.152 -0.002 RESID 103 (E): CA 58.359 58.359 58.826 -0.467 RESID 103 (E): CB 27.519 27.519 29.006 -1.487 RESID 103 (E): H 8.282 8.282 8.137 0.145 RESID 104 (A): N 121.093 121.093 122.065 -0.972 RESID 104 (A): HA 4.231 4.231 4.215 0.016 RESID 104 (A): CA 54.215 54.215 54.476 -0.261 RESID 104 (A): CB 17.868 17.868 18.330 -0.462 RESID 104 (A): H 7.903 7.903 7.437 0.466 RESID 105 (V): N 116.969 116.969 118.951 -1.982 RESID 105 (V): HA 3.880 3.880 3.787 0.093 RESID 105 (V): CA 64.970 64.970 67.155 -2.185 RESID 105 (V): CB 31.085 31.085 31.517 -0.432 RESID 105 (V): H 7.760 7.760 8.567 -0.807 RESID 106 (W): N 119.633 119.633 118.216 1.417 RESID 106 (W): HA 4.546 4.546 4.564 -0.018 RESID 106 (W): CA 58.960 58.960 59.542 -0.583 RESID 106 (W): CB 29.306 29.306 29.717 -0.411 RESID 106 (W): H 7.970 7.970 8.115 -0.145 RESID 107 (K): N 115.938 115.938 118.041 -2.103 RESID 107 (K): HA 4.044 4.044 4.299 -0.255 RESID 107 (K): CA 58.020 58.020 58.361 -0.341 RESID 107 (K): CB 32.179 32.179 33.067 -0.888 RESID 107 (K): H 7.954 7.954 7.583 0.371 RESID 108 (E): N 116.195 116.195 117.919 -1.724 RESID 108 (E): HA 4.397 4.397 4.231 0.166 RESID 108 (E): CA 55.570 55.570 57.243 -1.673 RESID 108 (E): CB 28.459 28.459 30.345 -1.886 RESID 108 (E): H 7.739 7.739 8.379 -0.640 RESID 109 (A): N 122.554 122.554 120.597 1.957 RESID 109 (A): HA 4.300 4.300 3.956 0.344 RESID 109 (A): CA 52.259 52.259 52.319 -0.061 RESID 109 (A): CB 18.751 18.751 18.348 0.404 RESID 109 (A): H 7.820 7.820 7.349 0.471 RESID 110 (K): N 118.430 118.430 119.885 -1.455 RESID 110 (K): HA 4.559 4.559 4.207 0.352 RESID 110 (K): CA 53.876 53.876 60.376 -6.500 RESID 110 (K): CB 31.678 31.678 30.475 1.203 RESID 110 (K): H 7.953 7.953 8.543 -0.590 RESID 111 (P): HA 4.292 4.292 4.189 0.103 RESID 111 (P): CA 64.121 64.121 66.081 -1.960 RESID 111 (P): CB 31.332 31.332 31.307 0.025 RESID 112 (E): N 117.313 117.313 115.579 1.734 RESID 112 (E): HA 4.177 4.177 4.143 0.034 RESID 112 (E): CA 57.597 57.597 59.173 -1.576 RESID 112 (E): CB 27.950 27.950 29.356 -1.406 RESID 112 (E): H 8.883 8.883 7.784 1.099 RESID 113 (D): N 118.516 118.516 120.715 -2.199 RESID 113 (D): HA 4.668 4.668 4.610 0.058 RESID 113 (D): CA 53.950 53.950 56.515 -2.565 RESID 113 (D): CB 38.957 38.957 40.500 -1.543 RESID 113 (D): H 8.136 8.136 7.630 0.506 RESID 114 (L): N 119.719 119.719 119.788 -0.069 RESID 114 (L): HA 4.288 4.288 4.042 0.246 RESID 114 (L): CA 56.079 56.079 57.782 -1.703 RESID 114 (L): CB 41.591 41.591 41.628 -0.037 RESID 114 (L): H 8.006 8.006 8.056 -0.050 RESID 115 (M): N 116.625 116.625 117.606 -0.981 RESID 115 (M): HA 4.385 4.385 4.147 0.238 RESID 115 (M): CA 56.410 56.410 59.177 -2.767 RESID 115 (M): CB 31.848 31.848 32.034 -0.186 RESID 115 (M): H 8.063 8.063 7.565 0.498 RESID 116 (D): N 118.258 118.258 119.896 -1.638 RESID 116 (D): HA 4.762 4.762 4.444 0.318 RESID 116 (D): CA 58.450 58.450 57.961 0.489 RESID 116 (D): CB 38.880 38.880 40.592 -1.712 RESID 116 (D): H 8.063 8.063 7.628 0.435 RESID 117 (S): N 112.500 112.500 116.813 -4.313 RESID 117 (S): HA 4.218 4.218 4.258 -0.040 RESID 117 (S): CA 63.110 63.110 62.492 0.618 RESID 117 (S): CB 68.788 68.788 63.329 5.459 RESID 117 (S): H 8.225 8.225 8.663 -0.438 RESID 118 (K): N 122.382 122.382 121.673 0.709 RESID 118 (K): HA 4.350 4.350 3.947 0.403 RESID 118 (K): CA 58.197 58.197 59.185 -0.988 RESID 118 (K): CB 31.840 31.840 32.245 -0.404 RESID 118 (K): H 8.738 8.738 8.078 0.660 RESID 119 (L): N 117.828 117.828 121.172 -3.344 RESID 119 (L): HA 4.186 4.186 4.174 0.012 RESID 119 (L): CA 56.834 56.834 58.053 -1.219 RESID 119 (L): CB 41.070 41.070 42.149 -1.079 RESID 119 (L): H 8.223 8.223 7.687 0.536 RESID 120 (R): N 119.031 119.031 118.988 0.043 RESID 120 (R): HA 4.091 4.091 4.108 -0.017 RESID 120 (R): CA 59.546 59.546 59.901 -0.355 RESID 120 (R): CB 29.120 29.120 30.219 -1.099 RESID 120 (R): H 8.099 8.099 8.159 -0.060 RESID 121 (C): N 116.539 116.539 116.902 -0.363 RESID 121 (C): HA 4.395 4.395 4.325 0.070 RESID 121 (C): CA 61.417 61.417 63.935 -2.518 RESID 121 (C): CB 26.250 26.250 26.860 -0.610 RESID 121 (C): H 7.970 7.970 8.931 -0.961 RESID 122 (V): N 119.891 119.891 120.401 -0.510 RESID 122 (V): HA 3.762 3.762 3.847 -0.085 RESID 122 (V): CA 65.900 65.900 65.600 0.300 RESID 122 (V): CB 30.910 30.910 31.906 -0.996 RESID 122 (V): H 7.809 7.809 7.682 0.127 RESID 123 (F): N 119.203 119.203 119.436 -0.233 RESID 123 (F): HA 4.293 4.293 4.294 -0.001 RESID 123 (F): CA 60.993 60.993 61.148 -0.155 RESID 123 (F): CB 38.202 38.202 39.492 -1.290 RESID 123 (F): H 8.104 8.104 7.921 0.183 RESID 124 (E): N 117.570 117.570 119.222 -1.652 RESID 124 (E): HA 4.054 4.054 4.265 -0.211 RESID 124 (E): CA 58.620 58.620 57.740 0.880 RESID 124 (E): CB 27.950 27.950 30.687 -2.737 RESID 124 (E): H 8.394 8.394 7.926 0.468 N HA C CA CB H RESID 3 (K): -1.519 0.085 ----- 0.707 -0.423 0.284 RESID 4 (V): -9.664 0.280 ----- -1.359 -0.195 -0.350 RESID 5 (E): 0.151 0.361 ----- -1.921 -1.288 -0.306 RESID 6 (Q): 1.001 0.183 ----- -0.850 -0.226 -0.128 RESID 7 (V): -0.733 0.117 ----- -0.006 -0.371 -0.111 RESID 8 (L): -0.718 0.303 ----- -1.888 -0.888 -0.120 RESID 9 (S): 4.401 0.482 ----- -1.076 1.425 0.184 RESID 10 (L): 4.155 0.212 ----- -1.417 0.349 -0.185 RESID 11 (E): 0.456 -0.190 ----- -4.429 -1.140 -0.362 RESID 12 (P): ----- -0.164 ----- 1.091 -0.701 ----- RESID 13 (Q): -5.253 0.180 ----- -1.415 -0.899 -0.091 RESID 14 (H): 1.135 0.405 ----- -1.179 -1.280 0.198 RESID 15 (E): -4.461 0.314 ----- -1.362 -1.061 -0.389 RESID 16 (L): 2.164 0.695 ----- -0.008 1.314 0.610 RESID 17 (K): 4.308 0.419 ----- -4.417 0.621 -0.845 RESID 18 (F): 5.952 0.000 ----- 0.121 -0.231 0.523 RESID 19 (R): 0.103 0.165 ----- -1.342 0.128 -0.427 RESID 20 (G): -0.844 ----- ----- -0.329 ----- -0.441 RESID 21 (P): ----- 0.553 ----- -2.476 -0.101 ----- RESID 22 (F): 4.191 0.294 ----- -3.289 0.046 0.224 RESID 23 (T): 1.165 0.291 ----- -1.634 -0.471 0.226 RESID 24 (D): -0.423 0.199 ----- -1.786 -1.739 -0.133 RESID 25 (V): -0.828 0.286 ----- -1.779 -0.226 0.704 RESID 26 (V): 2.691 0.349 ----- -2.766 0.781 0.237 RESID 27 (T): 2.568 0.437 ----- -3.100 0.456 0.217 RESID 28 (T): -0.165 0.404 ----- -1.966 0.067 0.739 RESID 29 (N): -1.997 -0.003 ----- 0.995 -10.756 0.214 RESID 30 (L): -1.170 0.562 ----- -3.354 -3.374 -0.415 RESID 31 (K): 1.053 0.029 ----- 0.185 0.605 0.241 RESID 32 (L): -4.194 0.133 ----- -0.532 2.832 0.226 RESID 33 (G): -1.934 ----- ----- -1.094 ----- 0.151 RESID 34 (N): -1.347 -0.111 ----- -0.492 -0.582 -0.160 RESID 35 (P): ----- 0.206 ----- -0.924 -1.206 ----- RESID 36 (T): 2.718 0.060 ----- 0.412 -1.211 0.302 RESID 37 (D): -1.834 0.222 ----- -1.377 -1.487 -0.230 RESID 38 (R): -4.226 -0.088 ----- 0.103 -0.041 -0.463 RESID 39 (N): 3.050 -0.111 ----- 0.793 -3.551 0.766 RESID 40 (V): 2.530 0.201 ----- -0.875 -0.340 -0.325 RESID 41 (C): 5.415 0.471 ----- -1.134 -0.957 0.233 RESID 42 (F): 1.135 0.018 ----- 1.786 0.899 0.782 RESID 43 (K): -2.183 0.422 ----- -0.866 0.477 -0.118 RESID 44 (V): 4.529 0.369 ----- -1.556 2.002 -0.608 RESID 45 (K): 7.527 0.121 ----- -0.983 -0.971 0.605 RESID 46 (T): -0.165 0.076 ----- -0.311 0.512 0.019 RESID 47 (T): -4.761 -0.114 ----- 1.860 -1.599 0.356 RESID 48 (A): 4.792 -0.191 ----- 1.528 -1.143 0.069 RESID 52 (Y): ----- 0.492 ----- -0.567 1.264 ----- RESID 53 (C): -1.205 0.145 ----- -0.067 -1.643 -0.271 RESID 54 (V): -3.156 0.411 ----- -1.656 0.446 -0.222 RESID 55 (R): -2.386 0.108 ----- -1.713 -2.476 -0.061 RESID 56 (S): 5.231 -0.021 ----- -0.269 -0.002 0.010 RESID 57 (N): 1.120 0.136 ----- -1.741 0.073 0.130 RESID 58 (S): 0.793 0.031 ----- -1.176 -0.984 0.447 RESID 59 (G): 1.891 ----- ----- 0.411 ----- 0.415 RESID 60 (I): 1.788 0.786 ----- -2.541 0.380 -0.022 RESID 61 (I): 1.568 0.205 ----- -3.812 0.023 -0.277 RESID 62 (D): 2.209 0.001 ----- 4.768 -1.805 -0.082 RESID 63 (A): 2.179 0.166 ----- -0.308 -0.352 0.166 RESID 64 (G): 23.675 ----- ----- 0.571 ----- 0.805 RESID 65 (A): 1.337 -0.160 ----- 0.840 -0.822 0.498 RESID 66 (S): 0.367 -0.324 ----- 0.350 0.171 0.619 RESID 67 (I): 0.301 0.245 ----- -1.223 -0.541 -0.323 RESID 68 (N): 6.698 0.577 ----- -2.687 1.090 -0.102 RESID 69 (V): 0.432 0.004 ----- -0.898 0.240 0.543 RESID 70 (S): -0.396 -0.062 ----- ----- ----- 0.358 RESID 71 (V): 2.676 0.417 ----- ----- ----- 0.193 RESID 74 (Q): 5.241 0.521 ----- ----- ----- -0.054 RESID 75 (P): ----- 0.018 ----- -1.405 -0.406 ----- RESID 76 (F): -3.249 0.149 ----- -1.500 0.976 0.209 RESID 77 (D): 0.216 0.151 ----- -0.642 -3.643 0.119 RESID 78 (Y): 3.510 0.000 ----- 0.941 0.130 0.285 RESID 79 (D): -1.041 0.569 ----- -4.072 -1.268 0.163 RESID 80 (P): ----- -0.033 ----- 0.286 1.369 ----- RESID 81 (N): -2.873 0.091 ----- -0.067 -1.748 0.199 RESID 82 (E): -5.065 0.434 ----- -3.839 -1.583 -0.885 RESID 83 (K): 3.126 0.283 ----- -2.368 -0.131 0.493 RESID 84 (S): 0.196 0.123 ----- -1.439 0.091 0.260 RESID 85 (K): 0.690 0.447 ----- -2.254 -0.498 0.309 RESID 86 (H): 2.750 0.300 ----- -1.900 -0.561 -0.045 RESID 87 (K): 4.033 -0.040 ----- 1.977 -2.498 -0.020 RESID 88 (F): 2.637 -0.203 ----- -2.005 0.140 0.024 RESID 89 (M): 3.622 0.195 ----- -2.357 -0.322 0.704 RESID 90 (V): 3.147 0.232 ----- -0.391 1.159 0.432 RESID 91 (Q): 0.657 0.396 ----- -1.846 0.341 0.791 RESID 92 (S): 1.736 0.302 ----- -0.902 0.172 0.331 RESID 93 (M): -0.018 0.147 ----- -1.235 -0.280 0.203 RESID 94 (F): 2.998 0.429 ----- -1.457 0.434 0.166 RESID 95 (A): 4.441 0.850 ----- -2.132 0.945 1.212 RESID 96 (P): ----- 0.459 ----- -0.122 0.848 ----- RESID 97 (T): -4.517 0.474 ----- -4.397 0.246 -0.532 RESID 98 (D): 2.087 0.372 ----- -2.547 -1.004 -0.261 RESID 99 (T): 0.951 0.238 ----- -1.630 -0.236 0.697 RESID 100 (S): 0.412 0.182 ----- -1.288 0.172 0.543 RESID 101 (D): -1.003 0.171 ----- -1.415 -2.558 0.868 RESID 102 (M): 1.302 0.280 ----- -2.007 -0.708 0.644 RESID 103 (E): 0.172 -0.002 ----- -0.467 -1.487 0.145 RESID 104 (A): -0.972 0.016 ----- -0.261 -0.462 0.466 RESID 105 (V): -1.982 0.093 ----- -2.185 -0.432 -0.807 RESID 106 (W): 1.417 -0.018 ----- -0.583 -0.411 -0.145 RESID 107 (K): -2.103 -0.255 ----- -0.341 -0.888 0.371 RESID 108 (E): -1.724 0.166 ----- -1.673 -1.886 -0.640 RESID 109 (A): 1.957 0.344 ----- -0.061 0.404 0.471 RESID 110 (K): -1.455 0.352 ----- -6.500 1.203 -0.590 RESID 111 (P): ----- 0.103 ----- -1.960 0.025 ----- RESID 112 (E): 1.734 0.034 ----- -1.576 -1.406 1.099 RESID 113 (D): -2.199 0.058 ----- -2.565 -1.543 0.506 RESID 114 (L): -0.069 0.246 ----- -1.703 -0.037 -0.050 RESID 115 (M): -0.981 0.238 ----- -2.767 -0.186 0.498 RESID 116 (D): -1.638 0.318 ----- 0.489 -1.712 0.435 RESID 117 (S): -4.313 -0.040 ----- 0.618 5.459 -0.438 RESID 118 (K): 0.709 0.403 ----- -0.988 -0.404 0.660 RESID 119 (L): -3.344 0.012 ----- -1.219 -1.079 0.536 RESID 120 (R): 0.043 -0.017 ----- -0.355 -1.099 -0.060 RESID 121 (C): -0.363 0.070 ----- -2.518 -0.610 -0.961 RESID 122 (V): -0.510 -0.085 ----- 0.300 -0.996 0.127 RESID 123 (F): -0.233 -0.001 ----- -0.155 -1.290 0.183 RESID 124 (E): -1.652 -0.211 ----- 0.880 -2.737 0.468 DATA CS_STAT_INFO N RMS: 3.651 ppm Count: 110 Average Difference: -0.672 +/- 3.605 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 119 Average Difference: -0.189 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.880 ppm Count: 115 Average Difference: 1.080 +/- 1.546 ppm DATA CS_STAT_INFO CB RMS: 1.667 ppm Count: 111 Average Difference: 0.503 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.452 ppm Count: 110 Average Difference: -0.133 +/- 0.434 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 127.005 0.963 RESID 2 (A): HA 4.491 4.491 4.696 -0.205 RESID 2 (A): CA 52.320 52.320 51.508 0.812 RESID 2 (A): CB 18.810 18.810 20.402 -1.592 RESID 2 (A): H 8.793 8.793 8.300 0.493 RESID 3 (K): N 120.234 120.234 121.122 -0.888 RESID 3 (K): HA 4.395 4.395 4.575 -0.180 RESID 3 (K): CA 56.913 56.913 55.539 1.374 RESID 3 (K): CB 32.120 32.120 31.121 0.999 RESID 3 (K): H 8.623 8.623 8.510 0.113 RESID 4 (V): N 119.633 119.633 120.216 -0.583 RESID 4 (V): HA 3.893 3.893 3.687 0.206 RESID 4 (V): CA 64.480 64.480 65.245 -0.765 RESID 4 (V): CB 31.270 31.270 31.367 -0.097 RESID 4 (V): H 8.468 8.468 8.156 0.312 RESID 5 (E): N 119.289 119.289 119.267 0.022 RESID 5 (E): HA 4.425 4.425 4.005 0.420 RESID 5 (E): CA 57.770 57.770 59.364 -1.594 RESID 5 (E): CB 27.920 27.920 28.729 -0.808 RESID 5 (E): H 8.314 8.314 8.471 -0.157 RESID 6 (Q): N 119.030 119.030 117.581 1.449 RESID 6 (Q): HA 4.292 4.292 4.181 0.111 RESID 6 (Q): CA 57.435 57.435 58.462 -1.027 RESID 6 (Q): CB 28.374 28.374 29.311 -0.937 RESID 6 (Q): H 8.097 8.097 7.713 0.384 RESID 7 (V): N 118.687 118.687 112.194 6.493 RESID 7 (V): HA 3.986 3.986 4.165 -0.179 RESID 7 (V): CA 63.619 63.619 63.877 -0.258 RESID 7 (V): CB 31.678 31.678 32.192 -0.514 RESID 7 (V): H 7.974 7.974 8.146 -0.172 RESID 8 (L): N 120.406 120.406 121.864 -1.458 RESID 8 (L): HA 4.352 4.352 3.984 0.368 RESID 8 (L): CA 55.480 55.480 57.277 -1.797 RESID 8 (L): CB 41.400 41.400 42.321 -0.921 RESID 8 (L): H 8.039 8.039 7.642 0.397 RESID 9 (S): N 114.418 114.418 111.523 2.895 RESID 9 (S): HA 4.501 4.501 3.961 0.540 RESID 9 (S): CA 58.510 58.510 59.419 -0.909 RESID 9 (S): CB 63.210 63.210 62.002 1.208 RESID 9 (S): H 7.974 7.974 7.859 0.115 RESID 10 (L): N 122.211 122.211 118.597 3.614 RESID 10 (L): HA 4.444 4.444 4.192 0.252 RESID 10 (L): CA 54.650 54.650 56.356 -1.706 RESID 10 (L): CB 42.170 42.170 42.060 0.110 RESID 10 (L): H 7.946 7.946 8.131 -0.185 RESID 11 (E): N 119.398 119.398 118.529 0.869 RESID 11 (E): HA 4.055 4.055 4.197 -0.142 RESID 11 (E): CA 54.010 54.010 59.088 -5.078 RESID 11 (E): CB 27.950 27.950 28.756 -0.806 RESID 11 (E): H 8.077 8.077 8.325 -0.248 RESID 12 (P): HA 4.485 4.485 4.576 -0.091 RESID 12 (P): CA 63.535 63.535 62.077 1.458 RESID 12 (P): CB 31.332 31.332 32.295 -0.963 RESID 13 (Q): N 118.344 118.344 122.496 -4.152 RESID 13 (Q): HA 4.280 4.280 3.973 0.307 RESID 13 (Q): CA 56.209 56.209 56.801 -0.592 RESID 13 (Q): CB 28.230 28.230 28.983 -0.753 RESID 13 (Q): H 8.675 8.675 8.568 0.107 RESID 14 (H): N 117.141 117.141 115.655 1.486 RESID 14 (H): HA 4.785 4.785 4.379 0.406 RESID 14 (H): CA 54.993 54.993 56.469 -1.476 RESID 14 (H): CB 28.608 28.608 29.723 -1.115 RESID 14 (H): H 8.284 8.284 7.965 0.319 RESID 15 (E): N 119.547 119.547 117.735 1.812 RESID 15 (E): HA 4.421 4.421 4.671 -0.250 RESID 15 (E): CA 55.900 55.900 55.349 0.551 RESID 15 (E): CB 28.797 28.797 30.517 -1.720 RESID 15 (E): H 8.344 8.344 8.457 -0.113 RESID 16 (L): N 122.211 122.211 121.459 0.752 RESID 16 (L): HA 4.421 4.421 4.107 0.314 RESID 16 (L): CA 54.720 54.720 56.610 -1.890 RESID 16 (L): CB 41.845 41.845 42.186 -0.341 RESID 16 (L): H 8.258 8.258 7.950 0.308 RESID 17 (K): N 121.008 121.008 119.292 1.716 RESID 17 (K): HA 4.409 4.409 4.091 0.318 RESID 17 (K): CA 55.570 55.570 56.571 -1.001 RESID 17 (K): CB 32.525 32.525 30.218 2.307 RESID 17 (K): H 8.092 8.092 8.017 0.075 RESID 18 (F): N 119.805 119.805 122.753 -2.948 RESID 18 (F): HA 4.737 4.737 4.038 0.699 RESID 18 (F): CA 57.265 57.265 59.532 -2.267 RESID 18 (F): CB 39.388 39.388 39.510 -0.122 RESID 18 (F): H 8.183 8.183 8.652 -0.469 RESID 19 (R): N 121.010 121.010 120.835 0.175 RESID 19 (R): HA 4.456 4.456 3.918 0.538 RESID 19 (R): CA 55.810 55.810 59.275 -3.465 RESID 19 (R): CB 30.613 30.613 30.222 0.391 RESID 19 (R): H 8.283 8.283 7.711 0.572 RESID 20 (G): N 109.321 109.321 104.347 4.974 RESID 20 (G): CA 44.890 44.890 44.173 0.717 RESID 20 (G): H 8.204 8.204 7.811 0.393 RESID 21 (P): HA 4.544 4.544 4.502 0.042 RESID 21 (P): CA 63.530 63.530 62.611 0.919 RESID 21 (P): CB 31.254 31.254 32.482 -1.228 RESID 22 (F): N 118.773 118.773 122.237 -3.464 RESID 22 (F): HA 4.538 4.538 4.247 0.291 RESID 22 (F): CA 58.960 58.960 62.308 -3.348 RESID 22 (F): CB 38.618 38.618 38.760 -0.142 RESID 22 (F): H 8.505 8.505 8.981 -0.476 RESID 23 (T): N 112.672 112.672 114.612 -1.940 RESID 23 (T): HA 4.338 4.338 4.258 0.080 RESID 23 (T): CA 63.953 63.953 66.317 -2.364 RESID 23 (T): CB 68.510 68.510 67.687 0.823 RESID 23 (T): H 8.150 8.150 8.263 -0.113 RESID 24 (D): N 121.093 121.093 121.843 -0.750 RESID 24 (D): HA 4.668 4.668 4.478 0.190 RESID 24 (D): CA 54.893 54.893 57.459 -2.566 RESID 24 (D): CB 38.880 38.880 39.882 -1.002 RESID 24 (D): H 8.238 8.238 8.726 -0.488 RESID 25 (V): N 119.289 119.289 120.144 -0.855 RESID 25 (V): HA 4.044 4.044 3.724 0.320 RESID 25 (V): CA 63.830 63.830 65.807 -1.977 RESID 25 (V): CB 31.640 31.640 31.993 -0.353 RESID 25 (V): H 7.900 7.900 7.455 0.445 RESID 26 (V): N 119.547 119.547 118.078 1.469 RESID 26 (V): HA 4.016 4.016 3.748 0.268 RESID 26 (V): CA 63.230 63.230 66.513 -3.283 RESID 26 (V): CB 31.030 31.030 30.951 0.079 RESID 26 (V): H 7.903 7.903 7.360 0.543 RESID 27 (T): N 115.078 115.078 114.776 0.302 RESID 27 (T): HA 4.409 4.409 4.083 0.326 RESID 27 (T): CA 63.564 63.564 67.139 -3.575 RESID 27 (T): CB 68.770 68.770 68.741 0.029 RESID 27 (T): H 8.012 8.012 8.918 -0.906 RESID 28 (T): N 113.016 113.016 116.698 -3.682 RESID 28 (T): HA 4.409 4.409 4.088 0.321 RESID 28 (T): CA 63.564 63.564 66.294 -2.730 RESID 28 (T): CB 68.770 68.770 69.008 -0.238 RESID 28 (T): H 8.191 8.191 8.432 -0.241 RESID 29 (N): N 117.740 117.740 117.839 -0.099 RESID 29 (N): HA 4.421 4.421 4.561 -0.140 RESID 29 (N): CA 57.770 57.770 56.021 1.749 RESID 29 (N): CB 27.858 27.858 38.627 -10.769 RESID 29 (N): H 8.335 8.335 7.578 0.757 RESID 30 (L): N 118.687 118.687 120.568 -1.881 RESID 30 (L): HA 4.669 4.669 4.197 0.472 RESID 30 (L): CA 54.469 54.469 56.900 -2.431 RESID 30 (L): CB 38.620 38.620 42.114 -3.494 RESID 30 (L): H 8.140 8.140 8.250 -0.110 RESID 31 (K): N 119.719 119.719 120.485 -0.766 RESID 31 (K): HA 4.411 4.411 4.288 0.123 RESID 31 (K): CA 55.655 55.655 55.615 0.040 RESID 31 (K): CB 31.670 31.670 31.013 0.657 RESID 31 (K): H 8.011 8.011 8.450 -0.439 RESID 32 (L): N 121.093 121.093 125.099 -4.006 RESID 32 (L): HA 4.414 4.414 4.417 -0.003 RESID 32 (L): CA 54.505 54.505 54.434 0.070 RESID 32 (L): CB 42.180 42.180 41.090 1.090 RESID 32 (L): H 8.147 8.147 7.939 0.208 RESID 33 (G): N 107.946 107.946 110.292 -2.346 RESID 33 (G): CA 44.550 44.550 44.910 -0.360 RESID 33 (G): H 8.313 8.313 7.790 0.523 RESID 34 (N): N 119.031 119.031 121.371 -2.340 RESID 34 (N): HA 5.051 5.051 5.124 -0.073 RESID 34 (N): CA 50.780 50.780 51.414 -0.634 RESID 34 (N): CB 38.530 38.530 39.480 -0.950 RESID 34 (N): H 8.354 8.354 8.081 0.273 RESID 35 (P): HA 4.546 4.546 4.221 0.326 RESID 35 (P): CA 63.530 63.530 65.022 -1.492 RESID 35 (P): CB 31.417 31.417 31.999 -0.582 RESID 36 (T): N 111.899 111.899 109.130 2.769 RESID 36 (T): HA 4.362 4.362 3.937 0.425 RESID 36 (T): CA 62.010 62.010 62.602 -0.593 RESID 36 (T): CB 69.040 69.040 68.118 0.922 RESID 36 (T): H 8.135 8.135 7.663 0.472 RESID 37 (D): N 121.265 121.265 121.213 0.052 RESID 37 (D): HA 4.738 4.738 4.363 0.375 RESID 37 (D): CA 53.530 53.530 56.414 -2.884 RESID 37 (D): CB 39.380 39.380 40.945 -1.565 RESID 37 (D): H 8.170 8.170 8.695 -0.525 RESID 38 (R): N 120.320 120.320 115.743 4.577 RESID 38 (R): HA 4.350 4.350 4.323 0.027 RESID 38 (R): CA 55.994 55.994 56.579 -0.585 RESID 38 (R): CB 30.060 30.060 31.599 -1.539 RESID 38 (R): H 8.190 8.190 7.631 0.559 RESID 39 (N): N 118.859 118.859 116.032 2.827 RESID 39 (N): HA 4.785 4.785 4.872 -0.087 RESID 39 (N): CA 53.114 53.114 52.436 0.678 RESID 39 (N): CB 38.370 38.370 41.565 -3.195 RESID 39 (N): H 8.417 8.417 8.176 0.241 RESID 40 (V): N 119.416 119.416 119.077 0.339 RESID 40 (V): HA 4.177 4.177 4.426 -0.249 RESID 40 (V): CA 62.433 62.433 61.209 1.224 RESID 40 (V): CB 32.100 32.100 34.012 -1.912 RESID 40 (V): H 8.037 8.037 8.386 -0.349 RESID 41 (C): N 121.046 121.046 123.008 -1.962 RESID 41 (C): HA 4.500 4.500 4.623 -0.123 RESID 41 (C): CA 58.621 58.621 58.544 0.077 RESID 41 (C): CB 27.181 27.181 27.747 -0.566 RESID 41 (C): H 8.275 8.275 8.490 -0.215 RESID 42 (F): N 121.523 121.523 120.973 0.550 RESID 42 (F): HA 4.716 4.716 4.195 0.521 RESID 42 (F): CA 57.689 57.689 58.721 -1.032 RESID 42 (F): CB 39.134 39.134 38.206 0.928 RESID 42 (F): H 8.255 8.255 8.224 0.031 RESID 43 (K): N 121.953 121.953 123.222 -1.269 RESID 43 (K): HA 4.424 4.424 3.982 0.442 RESID 43 (K): CA 55.994 55.994 57.136 -1.142 RESID 43 (K): CB 32.779 32.779 32.276 0.503 RESID 43 (K): H 8.177 8.177 8.223 -0.046 RESID 44 (V): N 120.578 120.578 115.815 4.763 RESID 44 (V): HA 4.177 4.177 3.761 0.416 RESID 44 (V): CA 62.264 62.264 62.928 -0.664 RESID 44 (V): CB 32.186 32.186 30.180 2.006 RESID 44 (V): H 8.118 8.118 7.897 0.221 RESID 45 (K): N 124.187 124.187 127.899 -3.712 RESID 45 (K): HA 4.476 4.476 4.272 0.204 RESID 45 (K): CA 56.164 56.164 54.471 1.693 RESID 45 (K): CB 32.520 32.520 35.356 -2.836 RESID 45 (K): H 8.404 8.404 7.651 0.753 RESID 46 (T): N 114.649 114.649 116.084 -1.435 RESID 46 (T): HA 4.491 4.491 3.800 0.691 RESID 46 (T): CA 61.247 61.247 65.142 -3.895 RESID 46 (T): CB 69.381 69.381 67.664 1.717 RESID 46 (T): H 8.135 8.135 8.711 -0.576 RESID 47 (T): N 116.109 116.109 110.931 5.178 RESID 47 (T): HA 4.436 4.436 4.137 0.299 RESID 47 (T): CA 61.240 61.240 62.232 -0.992 RESID 47 (T): CB 69.384 69.384 70.455 -1.071 RESID 47 (T): H 8.110 8.110 8.365 -0.255 RESID 48 (A): N 127.109 127.109 125.086 2.023 RESID 48 (A): HA 4.668 4.668 4.298 0.370 RESID 48 (A): CA 50.400 50.400 51.850 -1.450 RESID 48 (A): CB 17.610 17.610 16.892 0.718 RESID 48 (A): H 8.303 8.303 7.906 0.397 RESID 52 (Y): HA 4.678 4.678 4.709 -0.031 RESID 52 (Y): CA 58.343 58.343 56.456 1.887 RESID 52 (Y): CB 38.710 38.710 37.847 0.863 RESID 53 (C): N 119.633 119.633 119.632 0.001 RESID 53 (C): HA 4.641 4.641 4.368 0.273 RESID 53 (C): CA 57.858 57.858 58.711 -0.853 RESID 53 (C): CB 27.696 27.696 27.215 0.481 RESID 53 (C): H 8.229 8.229 7.903 0.326 RESID 54 (V): N 121.265 121.265 122.100 -0.835 RESID 54 (V): HA 4.231 4.231 4.356 -0.125 RESID 54 (V): CA 62.179 62.179 60.383 1.796 RESID 54 (V): CB 32.186 32.186 33.563 -1.377 RESID 54 (V): H 8.225 8.225 7.828 0.397 RESID 55 (R): N 123.330 123.330 121.879 1.451 RESID 55 (R): HA 4.491 4.491 4.562 -0.071 RESID 55 (R): CA 55.486 55.486 55.900 -0.414 RESID 55 (R): CB 30.492 30.492 31.537 -1.045 RESID 55 (R): H 8.430 8.430 8.431 -0.001 RESID 56 (S): N 116.367 116.367 116.314 0.053 RESID 56 (S): HA 4.518 4.518 4.245 0.273 RESID 56 (S): CA 57.943 57.943 58.849 -0.906 RESID 56 (S): CB 63.619 63.619 61.798 1.821 RESID 56 (S): H 8.357 8.357 8.794 -0.437 RESID 57 (N): N 120.578 120.578 118.460 2.118 RESID 57 (N): HA 4.846 4.846 4.623 0.223 RESID 57 (N): CA 52.760 52.760 54.831 -2.071 RESID 57 (N): CB 38.534 38.534 38.796 -0.262 RESID 57 (N): H 8.547 8.547 8.640 -0.093 RESID 58 (S): N 115.508 115.508 114.119 1.389 RESID 58 (S): HA 4.505 4.505 4.432 0.073 RESID 58 (S): CA 58.620 58.620 60.197 -1.577 RESID 58 (S): CB 63.365 63.365 63.583 -0.217 RESID 58 (S): H 8.326 8.326 8.526 -0.200 RESID 59 (G): N 110.610 110.610 106.913 3.697 RESID 59 (G): CA 45.230 45.230 45.088 0.142 RESID 59 (G): H 8.469 8.469 8.156 0.313 RESID 60 (I): N 120.062 120.062 114.635 5.427 RESID 60 (I): HA 4.186 4.186 4.422 -0.236 RESID 60 (I): CA 62.010 62.010 61.837 0.173 RESID 60 (I): CB 38.200 38.200 39.001 -0.801 RESID 60 (I): H 8.198 8.198 7.912 0.286 RESID 61 (I): N 120.836 120.836 122.178 -1.342 RESID 61 (I): HA 4.177 4.177 3.808 0.369 RESID 61 (I): CA 61.162 61.162 64.511 -3.349 RESID 61 (I): CB 38.117 38.117 37.080 1.037 RESID 61 (I): H 8.046 8.046 8.197 -0.151 RESID 62 (D): N 121.867 121.867 117.993 3.874 RESID 62 (D): HA 4.709 4.709 4.721 -0.012 RESID 62 (D): CA 61.247 61.247 55.896 5.351 RESID 62 (D): CB 39.049 39.049 40.244 -1.195 RESID 62 (D): H 8.351 8.351 8.210 0.141 RESID 63 (A): N 123.757 123.757 122.545 1.212 RESID 63 (A): HA 4.341 4.341 4.234 0.107 RESID 63 (A): CA 52.944 52.944 54.299 -1.355 RESID 63 (A): CB 18.460 18.460 18.378 0.082 RESID 63 (A): H 8.255 8.255 7.820 0.435 RESID 64 (G): N 128.656 128.656 103.967 24.689 RESID 64 (G): CA 45.400 45.400 44.501 0.899 RESID 64 (G): H 8.445 8.445 7.684 0.761 RESID 65 (A): N 122.297 122.297 122.295 0.002 RESID 65 (A): HA 4.436 4.436 4.080 0.356 RESID 65 (A): CA 52.350 52.350 53.229 -0.879 RESID 65 (A): CB 18.880 18.880 18.759 0.121 RESID 65 (A): H 8.028 8.028 7.102 0.926 RESID 66 (S): N 113.618 113.618 110.796 2.822 RESID 66 (S): HA 4.573 4.573 4.626 -0.053 RESID 66 (S): CA 58.234 58.234 57.958 0.276 RESID 66 (S): CB 63.590 63.590 63.554 0.036 RESID 66 (S): H 8.182 8.182 7.862 0.320 RESID 67 (I): N 120.836 120.836 121.158 -0.322 RESID 67 (I): HA 4.272 4.272 4.055 0.217 RESID 67 (I): CA 60.560 60.560 60.399 0.161 RESID 67 (I): CB 38.370 38.370 37.385 0.985 RESID 67 (I): H 7.965 7.965 7.332 0.633 RESID 68 (N): N 122.812 122.812 116.008 6.804 RESID 68 (N): HA 4.942 4.942 4.463 0.479 RESID 68 (N): CA 52.260 52.260 55.844 -3.584 RESID 68 (N): CB 38.200 38.200 37.214 0.986 RESID 68 (N): H 8.361 8.361 8.555 -0.194 RESID 69 (V): N 120.922 120.922 115.598 5.324 RESID 69 (V): HA 4.013 4.013 4.182 -0.169 RESID 69 (V): CA 63.780 63.780 63.437 0.343 RESID 69 (V): CB 31.586 31.586 31.779 -0.193 RESID 69 (V): H 8.522 8.522 7.941 0.581 RESID 70 (S): N 116.281 116.281 116.291 -0.010 RESID 70 (S): HA 4.300 4.300 4.278 0.022 RESID 70 (S): H 8.426 8.426 7.815 0.611 RESID 71 (V): N 119.763 119.763 121.094 -1.331 RESID 71 (V): HA 4.091 4.091 3.837 0.254 RESID 71 (V): H 7.721 7.721 7.995 -0.274 RESID 74 (Q): N 121.437 121.437 115.361 6.076 RESID 74 (Q): HA 4.723 4.723 4.649 0.074 RESID 74 (Q): H 8.172 8.172 7.913 0.259 RESID 75 (P): HA 4.395 4.395 4.467 -0.072 RESID 75 (P): CA 63.530 63.530 63.382 0.148 RESID 75 (P): CB 31.593 31.593 32.238 -0.645 RESID 76 (F): N 115.508 115.508 119.715 -4.207 RESID 76 (F): HA 4.655 4.655 4.489 0.166 RESID 76 (F): CA 57.000 57.000 58.441 -1.441 RESID 76 (F): CB 38.788 38.788 40.443 -1.655 RESID 76 (F): H 7.845 7.845 7.771 0.074 RESID 77 (D): N 118.687 118.687 117.788 0.899 RESID 77 (D): HA 4.746 4.746 4.318 0.428 RESID 77 (D): CA 52.690 52.690 55.323 -2.633 RESID 77 (D): CB 38.449 38.449 39.977 -1.528 RESID 77 (D): H 8.127 8.127 8.515 -0.388 RESID 78 (Y): N 120.320 120.320 116.604 3.716 RESID 78 (Y): HA 4.600 4.600 4.099 0.501 RESID 78 (Y): CA 57.260 57.260 60.780 -3.520 RESID 78 (Y): CB 38.710 38.710 37.878 0.832 RESID 78 (Y): H 7.882 7.882 8.541 -0.659 RESID 79 (D): N 122.898 122.898 117.430 5.468 RESID 79 (D): HA 4.956 4.956 4.436 0.520 RESID 79 (D): CA 50.390 50.390 55.641 -5.250 RESID 79 (D): CB 40.250 40.250 38.831 1.419 RESID 79 (D): H 8.211 8.211 8.449 -0.238 RESID 80 (P): HA 4.397 4.397 4.429 -0.032 RESID 80 (P): CA 63.443 63.443 63.690 -0.247 RESID 80 (P): CB 31.500 31.500 30.194 1.306 RESID 81 (N): N 116.711 116.711 121.752 -5.041 RESID 81 (N): HA 4.751 4.751 4.717 0.034 RESID 81 (N): CA 53.198 53.198 52.971 0.227 RESID 81 (N): CB 38.280 38.280 40.253 -1.973 RESID 81 (N): H 8.413 8.413 8.248 0.165 RESID 82 (E): N 120.234 120.234 122.695 -2.461 RESID 82 (E): HA 4.313 4.313 4.080 0.233 RESID 82 (E): CA 56.326 56.326 59.093 -2.767 RESID 82 (E): CB 28.450 28.450 30.097 -1.647 RESID 82 (E): H 7.957 7.957 8.715 -0.758 RESID 83 (K): N 120.836 120.836 120.486 0.350 RESID 83 (K): HA 4.371 4.371 4.177 0.194 RESID 83 (K): CA 56.450 56.450 58.422 -1.972 RESID 83 (K): CB 32.010 32.010 32.012 -0.002 RESID 83 (K): H 8.251 8.251 8.199 0.052 RESID 84 (S): N 115.078 115.078 113.292 1.786 RESID 84 (S): HA 4.477 4.477 4.325 0.152 RESID 84 (S): CA 58.256 58.256 59.433 -1.177 RESID 84 (S): CB 63.230 63.230 63.335 -0.105 RESID 84 (S): H 8.143 8.143 7.947 0.196 RESID 85 (K): N 122.125 122.125 120.135 1.990 RESID 85 (K): HA 4.341 4.341 3.966 0.375 RESID 85 (K): CA 56.164 56.164 57.016 -0.852 RESID 85 (K): CB 32.270 32.270 31.258 1.012 RESID 85 (K): H 8.155 8.155 7.327 0.828 RESID 86 (H): N 118.172 118.172 124.476 -6.304 RESID 86 (H): HA 4.737 4.737 4.622 0.115 RESID 86 (H): CA 54.970 54.970 56.338 -1.368 RESID 86 (H): CB 28.530 28.530 31.593 -3.063 RESID 86 (H): H 8.341 8.341 8.415 -0.074 RESID 87 (K): N 122.125 122.125 121.768 0.357 RESID 87 (K): HA 4.338 4.338 4.032 0.306 RESID 87 (K): CA 56.503 56.503 55.894 0.609 RESID 87 (K): CB 32.690 32.690 32.219 0.471 RESID 87 (K): H 8.334 8.334 7.644 0.690 RESID 88 (F): N 120.578 120.578 121.585 -1.007 RESID 88 (F): HA 4.696 4.696 4.294 0.402 RESID 88 (F): CA 57.682 57.682 59.783 -2.101 RESID 88 (F): CB 39.040 39.040 39.316 -0.276 RESID 88 (F): H 8.411 8.411 8.426 -0.015 RESID 89 (M): N 121.867 121.867 117.097 4.770 RESID 89 (M): HA 4.527 4.527 4.274 0.253 RESID 89 (M): CA 55.394 55.394 57.381 -1.987 RESID 89 (M): CB 32.600 32.600 32.757 -0.157 RESID 89 (M): H 8.343 8.343 7.979 0.364 RESID 90 (V): N 120.148 120.148 119.339 0.809 RESID 90 (V): HA 4.026 4.026 3.867 0.159 RESID 90 (V): CA 63.535 63.535 64.156 -0.621 RESID 90 (V): CB 31.840 31.840 31.486 0.354 RESID 90 (V): H 8.245 8.245 8.009 0.236 RESID 91 (Q): N 120.234 120.234 119.409 0.825 RESID 91 (Q): HA 4.272 4.272 4.046 0.226 RESID 91 (Q): CA 57.000 57.000 58.582 -1.582 RESID 91 (Q): CB 28.450 28.450 28.123 0.327 RESID 91 (Q): H 8.598 8.598 7.866 0.732 RESID 92 (S): N 114.305 114.305 114.441 -0.136 RESID 92 (S): HA 4.465 4.465 4.083 0.382 RESID 92 (S): CA 58.960 58.960 60.964 -2.004 RESID 92 (S): CB 63.196 63.196 62.811 0.385 RESID 92 (S): H 8.051 8.051 7.673 0.378 RESID 93 (M): N 120.148 120.148 120.532 -0.384 RESID 93 (M): HA 4.341 4.341 4.136 0.205 RESID 93 (M): CA 56.157 56.157 58.160 -2.003 RESID 93 (M): CB 32.680 32.680 32.800 -0.119 RESID 93 (M): H 8.031 8.031 7.655 0.376 RESID 94 (F): N 116.281 116.281 117.418 -1.137 RESID 94 (F): HA 4.778 4.778 4.117 0.661 RESID 94 (F): CA 56.418 56.418 58.625 -2.207 RESID 94 (F): CB 39.550 39.550 38.784 0.766 RESID 94 (F): H 7.758 7.758 7.493 0.265 RESID 95 (A): N 124.703 124.703 120.803 3.900 RESID 95 (A): HA 4.715 4.715 4.439 0.276 RESID 95 (A): CA 50.063 50.063 50.070 -0.007 RESID 95 (A): CB 18.030 18.030 17.884 0.145 RESID 95 (A): H 8.110 8.110 6.718 1.392 RESID 96 (P): HA 4.600 4.600 4.229 0.371 RESID 96 (P): CA 63.443 63.443 64.984 -1.541 RESID 96 (P): CB 31.330 31.330 31.354 -0.024 RESID 97 (T): N 111.126 111.126 107.171 3.955 RESID 97 (T): HA 4.385 4.385 4.149 0.236 RESID 97 (T): CA 62.010 62.010 65.272 -3.262 RESID 97 (T): CB 68.957 68.957 68.255 0.702 RESID 97 (T): H 8.033 8.033 7.899 0.134 RESID 98 (D): N 120.836 120.836 122.761 -1.925 RESID 98 (D): HA 4.821 4.821 4.246 0.575 RESID 98 (D): CA 53.790 53.790 58.245 -4.455 RESID 98 (D): CB 38.710 38.710 40.276 -1.566 RESID 98 (D): H 8.306 8.306 8.554 -0.248 RESID 99 (T): N 113.703 113.703 111.116 2.587 RESID 99 (T): HA 4.259 4.259 3.901 0.358 RESID 99 (T): CA 63.450 63.450 65.658 -2.208 RESID 99 (T): CB 68.450 68.450 68.713 -0.263 RESID 99 (T): H 8.224 8.224 7.466 0.758 RESID 100 (S): N 117.828 117.828 116.087 1.741 RESID 100 (S): HA 4.444 4.444 4.148 0.296 RESID 100 (S): CA 59.960 59.960 60.973 -1.013 RESID 100 (S): CB 62.680 62.680 62.895 -0.214 RESID 100 (S): H 8.345 8.345 7.504 0.841 RESID 101 (D): N 121.609 121.609 124.500 -2.891 RESID 101 (D): HA 4.715 4.715 4.320 0.395 RESID 101 (D): CA 54.880 54.880 56.958 -2.078 RESID 101 (D): CB 38.195 38.195 40.458 -2.263 RESID 101 (D): H 8.395 8.395 8.123 0.272 RESID 102 (M): N 118.859 118.859 117.985 0.874 RESID 102 (M): HA 4.313 4.313 3.854 0.459 RESID 102 (M): CA 57.680 57.680 59.266 -1.586 RESID 102 (M): CB 32.020 32.020 32.578 -0.558 RESID 102 (M): H 8.248 8.248 7.382 0.866 RESID 103 (E): N 118.086 118.086 117.677 0.409 RESID 103 (E): HA 4.150 4.150 4.190 -0.040 RESID 103 (E): CA 58.359 58.359 58.850 -0.491 RESID 103 (E): CB 27.519 27.519 29.950 -2.431 RESID 103 (E): H 8.282 8.282 7.795 0.487 RESID 104 (A): N 121.093 121.093 121.744 -0.651 RESID 104 (A): HA 4.231 4.231 4.108 0.123 RESID 104 (A): CA 54.215 54.215 54.907 -0.692 RESID 104 (A): CB 17.868 17.868 18.160 -0.292 RESID 104 (A): H 7.903 7.903 8.510 -0.607 RESID 105 (V): N 116.969 116.969 113.923 3.046 RESID 105 (V): HA 3.880 3.880 3.995 -0.115 RESID 105 (V): CA 64.970 64.970 64.791 0.179 RESID 105 (V): CB 31.085 31.085 30.846 0.238 RESID 105 (V): H 7.760 7.760 7.569 0.191 RESID 106 (W): N 119.633 119.633 119.588 0.045 RESID 106 (W): HA 4.546 4.546 4.470 0.076 RESID 106 (W): CA 58.960 58.960 59.338 -0.378 RESID 106 (W): CB 29.306 29.306 29.389 -0.083 RESID 106 (W): H 7.970 7.970 7.170 0.800 RESID 107 (K): N 115.938 115.938 117.345 -1.407 RESID 107 (K): HA 4.044 4.044 4.217 -0.173 RESID 107 (K): CA 58.020 58.020 58.687 -0.667 RESID 107 (K): CB 32.179 32.179 32.276 -0.097 RESID 107 (K): H 7.954 7.954 7.492 0.462 RESID 108 (E): N 116.195 116.195 119.244 -3.049 RESID 108 (E): HA 4.397 4.397 4.246 0.151 RESID 108 (E): CA 55.570 55.570 55.440 0.130 RESID 108 (E): CB 28.459 28.459 29.881 -1.422 RESID 108 (E): H 7.739 7.739 8.055 -0.316 RESID 109 (A): N 122.554 122.554 120.318 2.236 RESID 109 (A): HA 4.300 4.300 3.978 0.322 RESID 109 (A): CA 52.259 52.259 52.929 -0.671 RESID 109 (A): CB 18.751 18.751 18.171 0.580 RESID 109 (A): H 7.820 7.820 7.260 0.560 RESID 110 (K): N 118.430 118.430 120.916 -2.486 RESID 110 (K): HA 4.559 4.559 4.428 0.131 RESID 110 (K): CA 53.876 53.876 60.011 -6.135 RESID 110 (K): CB 31.678 31.678 30.765 0.913 RESID 110 (K): H 7.953 7.953 8.622 -0.669 RESID 111 (P): HA 4.292 4.292 4.160 0.133 RESID 111 (P): CA 64.121 64.121 66.372 -2.251 RESID 111 (P): CB 31.332 31.332 31.121 0.211 RESID 112 (E): N 117.313 117.313 115.292 2.021 RESID 112 (E): HA 4.177 4.177 4.032 0.145 RESID 112 (E): CA 57.597 57.597 59.082 -1.485 RESID 112 (E): CB 27.950 27.950 29.514 -1.564 RESID 112 (E): H 8.883 8.883 7.748 1.135 RESID 113 (D): N 118.516 118.516 120.968 -2.452 RESID 113 (D): HA 4.668 4.668 4.395 0.273 RESID 113 (D): CA 53.950 53.950 57.315 -3.365 RESID 113 (D): CB 38.957 38.957 40.358 -1.401 RESID 113 (D): H 8.136 8.136 8.280 -0.144 RESID 114 (L): N 119.719 119.719 117.640 2.079 RESID 114 (L): HA 4.288 4.288 4.012 0.276 RESID 114 (L): CA 56.079 56.079 58.480 -2.401 RESID 114 (L): CB 41.591 41.591 40.667 0.924 RESID 114 (L): H 8.006 8.006 8.028 -0.022 RESID 115 (M): N 116.625 116.625 119.247 -2.622 RESID 115 (M): HA 4.385 4.385 4.068 0.317 RESID 115 (M): CA 56.410 56.410 59.169 -2.759 RESID 115 (M): CB 31.848 31.848 32.452 -0.604 RESID 115 (M): H 8.063 8.063 7.556 0.507 RESID 116 (D): N 118.258 118.258 120.002 -1.744 RESID 116 (D): HA 4.762 4.762 4.432 0.330 RESID 116 (D): CA 58.450 58.450 56.980 1.470 RESID 116 (D): CB 38.880 38.880 40.075 -1.195 RESID 116 (D): H 8.063 8.063 8.041 0.022 RESID 117 (S): N 112.500 112.500 117.278 -4.778 RESID 117 (S): HA 4.218 4.218 4.145 0.073 RESID 117 (S): CA 63.110 63.110 62.251 0.859 RESID 117 (S): CB 68.788 68.788 62.842 5.946 RESID 117 (S): H 8.225 8.225 8.740 -0.515 RESID 118 (K): N 122.382 122.382 122.043 0.339 RESID 118 (K): HA 4.350 4.350 4.011 0.339 RESID 118 (K): CA 58.197 58.197 59.283 -1.086 RESID 118 (K): CB 31.840 31.840 32.310 -0.470 RESID 118 (K): H 8.738 8.738 7.775 0.963 RESID 119 (L): N 117.828 117.828 119.830 -2.002 RESID 119 (L): HA 4.186 4.186 4.061 0.125 RESID 119 (L): CA 56.834 56.834 57.960 -1.126 RESID 119 (L): CB 41.070 41.070 42.094 -1.024 RESID 119 (L): H 8.223 8.223 7.436 0.787 RESID 120 (R): N 119.031 119.031 118.454 0.577 RESID 120 (R): HA 4.091 4.091 4.290 -0.199 RESID 120 (R): CA 59.546 59.546 59.348 0.198 RESID 120 (R): CB 29.120 29.120 29.526 -0.406 RESID 120 (R): H 8.099 8.099 8.154 -0.055 RESID 121 (C): N 116.539 116.539 118.699 -2.160 RESID 121 (C): HA 4.395 4.395 4.519 -0.124 RESID 121 (C): CA 61.417 61.417 63.229 -1.812 RESID 121 (C): CB 26.250 26.250 26.886 -0.636 RESID 121 (C): H 7.970 7.970 8.684 -0.714 RESID 122 (V): N 119.891 119.891 120.556 -0.665 RESID 122 (V): HA 3.762 3.762 3.872 -0.110 RESID 122 (V): CA 65.900 65.900 66.091 -0.191 RESID 122 (V): CB 30.910 30.910 31.851 -0.941 RESID 122 (V): H 7.809 7.809 7.531 0.278 RESID 123 (F): N 119.203 119.203 120.422 -1.219 RESID 123 (F): HA 4.293 4.293 4.227 0.066 RESID 123 (F): CA 60.993 60.993 60.771 0.222 RESID 123 (F): CB 38.202 38.202 39.307 -1.105 RESID 123 (F): H 8.104 8.104 7.860 0.244 RESID 124 (E): N 117.570 117.570 118.163 -0.593 RESID 124 (E): HA 4.054 4.054 4.154 -0.100 RESID 124 (E): CA 58.620 58.620 59.136 -0.516 RESID 124 (E): CB 27.950 27.950 30.102 -2.152 RESID 124 (E): H 8.394 8.394 8.046 0.348 N HA C CA CB H RESID 3 (K): -0.888 -0.180 ----- 1.374 0.999 0.113 RESID 4 (V): -0.583 0.206 ----- -0.765 -0.097 0.312 RESID 5 (E): 0.022 0.420 ----- -1.594 -0.808 -0.157 RESID 6 (Q): 1.449 0.111 ----- -1.027 -0.937 0.384 RESID 7 (V): 6.493 -0.179 ----- -0.258 -0.514 -0.172 RESID 8 (L): -1.458 0.368 ----- -1.797 -0.921 0.397 RESID 9 (S): 2.895 0.540 ----- -0.909 1.208 0.115 RESID 10 (L): 3.614 0.252 ----- -1.706 0.110 -0.185 RESID 11 (E): 0.869 -0.142 ----- -5.078 -0.806 -0.248 RESID 12 (P): ----- -0.091 ----- 1.458 -0.963 ----- RESID 13 (Q): -4.152 0.307 ----- -0.592 -0.753 0.107 RESID 14 (H): 1.486 0.406 ----- -1.476 -1.115 0.319 RESID 15 (E): 1.812 -0.250 ----- 0.551 -1.720 -0.113 RESID 16 (L): 0.752 0.314 ----- -1.890 -0.341 0.308 RESID 17 (K): 1.716 0.318 ----- -1.001 2.307 0.075 RESID 18 (F): -2.948 0.699 ----- -2.267 -0.122 -0.469 RESID 19 (R): 0.175 0.538 ----- -3.465 0.391 0.572 RESID 20 (G): 4.974 ----- ----- 0.717 ----- 0.393 RESID 21 (P): ----- 0.042 ----- 0.919 -1.228 ----- RESID 22 (F): -3.464 0.291 ----- -3.348 -0.142 -0.476 RESID 23 (T): -1.940 0.080 ----- -2.364 0.823 -0.113 RESID 24 (D): -0.750 0.190 ----- -2.566 -1.002 -0.488 RESID 25 (V): -0.855 0.320 ----- -1.977 -0.353 0.445 RESID 26 (V): 1.469 0.268 ----- -3.283 0.079 0.543 RESID 27 (T): 0.302 0.326 ----- -3.575 0.029 -0.906 RESID 28 (T): -3.682 0.321 ----- -2.730 -0.238 -0.241 RESID 29 (N): -0.099 -0.140 ----- 1.749 -10.769 0.757 RESID 30 (L): -1.881 0.472 ----- -2.431 -3.494 -0.110 RESID 31 (K): -0.766 0.123 ----- 0.040 0.657 -0.439 RESID 32 (L): -4.006 -0.003 ----- 0.070 1.090 0.208 RESID 33 (G): -2.346 ----- ----- -0.360 ----- 0.523 RESID 34 (N): -2.340 -0.073 ----- -0.634 -0.950 0.273 RESID 35 (P): ----- 0.326 ----- -1.492 -0.582 ----- RESID 36 (T): 2.769 0.425 ----- -0.593 0.922 0.472 RESID 37 (D): 0.052 0.375 ----- -2.884 -1.565 -0.525 RESID 38 (R): 4.577 0.027 ----- -0.585 -1.539 0.559 RESID 39 (N): 2.827 -0.087 ----- 0.678 -3.195 0.241 RESID 40 (V): 0.339 -0.249 ----- 1.224 -1.912 -0.349 RESID 41 (C): -1.962 -0.123 ----- 0.077 -0.566 -0.215 RESID 42 (F): 0.550 0.521 ----- -1.032 0.928 0.031 RESID 43 (K): -1.269 0.442 ----- -1.142 0.503 -0.046 RESID 44 (V): 4.763 0.416 ----- -0.664 2.006 0.221 RESID 45 (K): -3.712 0.204 ----- 1.693 -2.836 0.753 RESID 46 (T): -1.435 0.691 ----- -3.895 1.717 -0.576 RESID 47 (T): 5.178 0.299 ----- -0.992 -1.071 -0.255 RESID 48 (A): 2.023 0.370 ----- -1.450 0.718 0.397 RESID 52 (Y): ----- -0.031 ----- 1.887 0.863 ----- RESID 53 (C): 0.001 0.273 ----- -0.853 0.481 0.326 RESID 54 (V): -0.835 -0.125 ----- 1.796 -1.377 0.397 RESID 55 (R): 1.451 -0.071 ----- -0.414 -1.045 -0.001 RESID 56 (S): 0.053 0.273 ----- -0.906 1.821 -0.437 RESID 57 (N): 2.118 0.223 ----- -2.071 -0.262 -0.093 RESID 58 (S): 1.389 0.073 ----- -1.577 -0.217 -0.200 RESID 59 (G): 3.697 ----- ----- 0.142 ----- 0.313 RESID 60 (I): 5.427 -0.236 ----- 0.173 -0.801 0.286 RESID 61 (I): -1.342 0.369 ----- -3.349 1.037 -0.151 RESID 62 (D): 3.874 -0.012 ----- 5.351 -1.195 0.141 RESID 63 (A): 1.212 0.107 ----- -1.355 0.082 0.435 RESID 64 (G): 24.689 ----- ----- 0.899 ----- 0.761 RESID 65 (A): 0.002 0.356 ----- -0.879 0.121 0.926 RESID 66 (S): 2.822 -0.053 ----- 0.276 0.036 0.320 RESID 67 (I): -0.322 0.217 ----- 0.161 0.985 0.633 RESID 68 (N): 6.804 0.479 ----- -3.584 0.986 -0.194 RESID 69 (V): 5.324 -0.169 ----- 0.343 -0.193 0.581 RESID 70 (S): -0.010 0.022 ----- ----- ----- 0.611 RESID 71 (V): -1.331 0.254 ----- ----- ----- -0.274 RESID 74 (Q): 6.076 0.074 ----- ----- ----- 0.259 RESID 75 (P): ----- -0.072 ----- 0.148 -0.645 ----- RESID 76 (F): -4.207 0.166 ----- -1.441 -1.655 0.074 RESID 77 (D): 0.899 0.428 ----- -2.633 -1.528 -0.388 RESID 78 (Y): 3.716 0.501 ----- -3.520 0.832 -0.659 RESID 79 (D): 5.468 0.520 ----- -5.250 1.419 -0.238 RESID 80 (P): ----- -0.032 ----- -0.247 1.306 ----- RESID 81 (N): -5.041 0.034 ----- 0.227 -1.973 0.165 RESID 82 (E): -2.461 0.233 ----- -2.767 -1.647 -0.758 RESID 83 (K): 0.350 0.194 ----- -1.972 -0.002 0.052 RESID 84 (S): 1.786 0.152 ----- -1.177 -0.105 0.196 RESID 85 (K): 1.990 0.375 ----- -0.852 1.012 0.828 RESID 86 (H): -6.304 0.115 ----- -1.368 -3.063 -0.074 RESID 87 (K): 0.357 0.306 ----- 0.609 0.471 0.690 RESID 88 (F): -1.007 0.402 ----- -2.101 -0.276 -0.015 RESID 89 (M): 4.770 0.253 ----- -1.987 -0.157 0.364 RESID 90 (V): 0.809 0.159 ----- -0.621 0.354 0.236 RESID 91 (Q): 0.825 0.226 ----- -1.582 0.327 0.732 RESID 92 (S): -0.136 0.382 ----- -2.004 0.385 0.378 RESID 93 (M): -0.384 0.205 ----- -2.003 -0.119 0.376 RESID 94 (F): -1.137 0.661 ----- -2.207 0.766 0.265 RESID 95 (A): 3.900 0.276 ----- -0.007 0.145 1.392 RESID 96 (P): ----- 0.371 ----- -1.541 -0.024 ----- RESID 97 (T): 3.955 0.236 ----- -3.262 0.702 0.134 RESID 98 (D): -1.925 0.575 ----- -4.455 -1.566 -0.248 RESID 99 (T): 2.587 0.358 ----- -2.208 -0.263 0.758 RESID 100 (S): 1.741 0.296 ----- -1.013 -0.214 0.841 RESID 101 (D): -2.891 0.395 ----- -2.078 -2.263 0.272 RESID 102 (M): 0.874 0.459 ----- -1.586 -0.558 0.866 RESID 103 (E): 0.409 -0.040 ----- -0.491 -2.431 0.487 RESID 104 (A): -0.651 0.123 ----- -0.692 -0.292 -0.607 RESID 105 (V): 3.046 -0.115 ----- 0.179 0.238 0.191 RESID 106 (W): 0.045 0.076 ----- -0.378 -0.083 0.800 RESID 107 (K): -1.407 -0.173 ----- -0.667 -0.097 0.462 RESID 108 (E): -3.049 0.151 ----- 0.130 -1.422 -0.316 RESID 109 (A): 2.236 0.322 ----- -0.671 0.580 0.560 RESID 110 (K): -2.486 0.131 ----- -6.135 0.913 -0.669 RESID 111 (P): ----- 0.133 ----- -2.251 0.211 ----- RESID 112 (E): 2.021 0.145 ----- -1.485 -1.564 1.135 RESID 113 (D): -2.452 0.273 ----- -3.365 -1.401 -0.144 RESID 114 (L): 2.079 0.276 ----- -2.401 0.924 -0.022 RESID 115 (M): -2.622 0.317 ----- -2.759 -0.604 0.507 RESID 116 (D): -1.744 0.330 ----- 1.470 -1.195 0.022 RESID 117 (S): -4.778 0.073 ----- 0.859 5.946 -0.515 RESID 118 (K): 0.339 0.339 ----- -1.086 -0.470 0.963 RESID 119 (L): -2.002 0.125 ----- -1.126 -1.024 0.787 RESID 120 (R): 0.577 -0.199 ----- 0.198 -0.406 -0.055 RESID 121 (C): -2.160 -0.124 ----- -1.812 -0.636 -0.714 RESID 122 (V): -0.665 -0.110 ----- -0.191 -0.941 0.278 RESID 123 (F): -1.219 0.066 ----- 0.222 -1.105 0.244 RESID 124 (E): -0.593 -0.100 ----- -0.516 -2.152 0.348 DATA CS_STAT_INFO N RMS: 3.592 ppm Count: 110 Average Difference: -0.601 +/- 3.558 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 119 Average Difference: -0.187 +/- 0.223 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 115 Average Difference: 1.098 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 111 Average Difference: 0.375 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 110 Average Difference: -0.160 +/- 0.450 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 125.716 2.252 RESID 2 (A): HA 4.491 4.491 4.624 -0.133 RESID 2 (A): CA 52.320 52.320 51.361 0.959 RESID 2 (A): CB 18.810 18.810 19.961 -1.151 RESID 2 (A): H 8.793 8.793 8.161 0.632 RESID 3 (K): N 120.234 120.234 123.110 -2.876 RESID 3 (K): HA 4.395 4.395 4.187 0.208 RESID 3 (K): CA 56.913 56.913 56.755 0.158 RESID 3 (K): CB 32.120 32.120 31.175 0.944 RESID 3 (K): H 8.623 8.623 8.541 0.082 RESID 4 (V): N 119.633 119.633 125.670 -6.037 RESID 4 (V): HA 3.893 3.893 3.626 0.267 RESID 4 (V): CA 64.480 64.480 66.246 -1.766 RESID 4 (V): CB 31.270 31.270 31.643 -0.373 RESID 4 (V): H 8.468 8.468 8.279 0.189 RESID 5 (E): N 119.289 119.289 119.648 -0.359 RESID 5 (E): HA 4.425 4.425 3.979 0.446 RESID 5 (E): CA 57.770 57.770 60.330 -2.560 RESID 5 (E): CB 27.920 27.920 28.922 -1.002 RESID 5 (E): H 8.314 8.314 8.640 -0.326 RESID 6 (Q): N 119.030 119.030 116.252 2.778 RESID 6 (Q): HA 4.292 4.292 4.164 0.128 RESID 6 (Q): CA 57.435 57.435 58.263 -0.828 RESID 6 (Q): CB 28.374 28.374 28.676 -0.302 RESID 6 (Q): H 8.097 8.097 8.450 -0.353 RESID 7 (V): N 118.687 118.687 115.179 3.508 RESID 7 (V): HA 3.986 3.986 4.083 -0.097 RESID 7 (V): CA 63.619 63.619 62.808 0.811 RESID 7 (V): CB 31.678 31.678 31.500 0.178 RESID 7 (V): H 7.974 7.974 7.708 0.266 RESID 8 (L): N 120.406 120.406 120.906 -0.500 RESID 8 (L): HA 4.352 4.352 4.057 0.295 RESID 8 (L): CA 55.480 55.480 57.031 -1.551 RESID 8 (L): CB 41.400 41.400 42.258 -0.858 RESID 8 (L): H 8.039 8.039 8.068 -0.029 RESID 9 (S): N 114.418 114.418 110.391 4.027 RESID 9 (S): HA 4.501 4.501 3.834 0.667 RESID 9 (S): CA 58.510 58.510 58.688 -0.178 RESID 9 (S): CB 63.210 63.210 60.802 2.408 RESID 9 (S): H 7.974 7.974 8.240 -0.266 RESID 10 (L): N 122.211 122.211 118.356 3.855 RESID 10 (L): HA 4.444 4.444 4.334 0.110 RESID 10 (L): CA 54.650 54.650 56.800 -2.150 RESID 10 (L): CB 42.170 42.170 41.980 0.190 RESID 10 (L): H 7.946 7.946 7.974 -0.028 RESID 11 (E): N 119.398 119.398 118.873 0.525 RESID 11 (E): HA 4.055 4.055 4.515 -0.460 RESID 11 (E): CA 54.010 54.010 57.924 -3.914 RESID 11 (E): CB 27.950 27.950 28.455 -0.505 RESID 11 (E): H 8.077 8.077 8.407 -0.330 RESID 12 (P): HA 4.485 4.485 4.656 -0.171 RESID 12 (P): CA 63.535 63.535 62.099 1.436 RESID 12 (P): CB 31.332 31.332 31.045 0.287 RESID 13 (Q): N 118.344 118.344 121.047 -2.703 RESID 13 (Q): HA 4.280 4.280 4.191 0.089 RESID 13 (Q): CA 56.209 56.209 56.618 -0.409 RESID 13 (Q): CB 28.230 28.230 29.028 -0.798 RESID 13 (Q): H 8.675 8.675 7.905 0.770 RESID 14 (H): N 117.141 117.141 115.250 1.891 RESID 14 (H): HA 4.785 4.785 4.422 0.363 RESID 14 (H): CA 54.993 54.993 56.096 -1.103 RESID 14 (H): CB 28.608 28.608 29.758 -1.149 RESID 14 (H): H 8.284 8.284 8.164 0.120 RESID 15 (E): N 119.547 119.547 124.405 -4.858 RESID 15 (E): HA 4.421 4.421 4.660 -0.239 RESID 15 (E): CA 55.900 55.900 56.298 -0.398 RESID 15 (E): CB 28.797 28.797 30.535 -1.738 RESID 15 (E): H 8.344 8.344 8.797 -0.453 RESID 16 (L): N 122.211 122.211 121.509 0.702 RESID 16 (L): HA 4.421 4.421 4.639 -0.218 RESID 16 (L): CA 54.720 54.720 55.296 -0.576 RESID 16 (L): CB 41.845 41.845 42.319 -0.474 RESID 16 (L): H 8.258 8.258 8.313 -0.055 RESID 17 (K): N 121.008 121.008 121.413 -0.405 RESID 17 (K): HA 4.409 4.409 4.118 0.291 RESID 17 (K): CA 55.570 55.570 57.260 -1.690 RESID 17 (K): CB 32.525 32.525 31.143 1.382 RESID 17 (K): H 8.092 8.092 7.962 0.130 RESID 18 (F): N 119.805 119.805 122.602 -2.797 RESID 18 (F): HA 4.737 4.737 4.112 0.625 RESID 18 (F): CA 57.265 57.265 59.430 -2.165 RESID 18 (F): CB 39.388 39.388 39.619 -0.231 RESID 18 (F): H 8.183 8.183 8.610 -0.427 RESID 19 (R): N 121.010 121.010 121.987 -0.977 RESID 19 (R): HA 4.456 4.456 4.292 0.164 RESID 19 (R): CA 55.810 55.810 56.303 -0.493 RESID 19 (R): CB 30.613 30.613 30.553 0.060 RESID 19 (R): H 8.283 8.283 7.563 0.720 RESID 20 (G): N 109.321 109.321 111.564 -2.243 RESID 20 (G): CA 44.890 44.890 44.773 0.117 RESID 20 (G): H 8.204 8.204 8.699 -0.495 RESID 21 (P): HA 4.544 4.544 4.344 0.200 RESID 21 (P): CA 63.530 63.530 65.638 -2.108 RESID 21 (P): CB 31.254 31.254 31.979 -0.725 RESID 22 (F): N 118.773 118.773 117.121 1.652 RESID 22 (F): HA 4.538 4.538 4.308 0.230 RESID 22 (F): CA 58.960 58.960 61.551 -2.591 RESID 22 (F): CB 38.618 38.618 38.532 0.086 RESID 22 (F): H 8.505 8.505 8.639 -0.134 RESID 23 (T): N 112.672 112.672 115.624 -2.952 RESID 23 (T): HA 4.338 4.338 3.619 0.719 RESID 23 (T): CA 63.953 63.953 66.517 -2.564 RESID 23 (T): CB 68.510 68.510 68.542 -0.032 RESID 23 (T): H 8.150 8.150 7.899 0.251 RESID 24 (D): N 121.093 121.093 120.670 0.423 RESID 24 (D): HA 4.668 4.668 4.513 0.155 RESID 24 (D): CA 54.893 54.893 57.166 -2.273 RESID 24 (D): CB 38.880 38.880 41.147 -2.267 RESID 24 (D): H 8.238 8.238 8.332 -0.094 RESID 25 (V): N 119.289 119.289 119.340 -0.051 RESID 25 (V): HA 4.044 4.044 3.780 0.264 RESID 25 (V): CA 63.830 63.830 65.607 -1.777 RESID 25 (V): CB 31.640 31.640 31.907 -0.267 RESID 25 (V): H 7.900 7.900 7.628 0.272 RESID 26 (V): N 119.547 119.547 117.026 2.521 RESID 26 (V): HA 4.016 4.016 3.612 0.404 RESID 26 (V): CA 63.230 63.230 65.617 -2.387 RESID 26 (V): CB 31.030 31.030 29.903 1.127 RESID 26 (V): H 7.903 7.903 8.319 -0.416 RESID 27 (T): N 115.078 115.078 114.061 1.017 RESID 27 (T): HA 4.409 4.409 3.897 0.512 RESID 27 (T): CA 63.564 63.564 66.962 -3.397 RESID 27 (T): CB 68.770 68.770 68.201 0.569 RESID 27 (T): H 8.012 8.012 7.723 0.289 RESID 28 (T): N 113.016 113.016 117.192 -4.176 RESID 28 (T): HA 4.409 4.409 4.097 0.312 RESID 28 (T): CA 63.564 63.564 65.022 -1.458 RESID 28 (T): CB 68.770 68.770 68.884 -0.114 RESID 28 (T): H 8.191 8.191 7.643 0.548 RESID 29 (N): N 117.740 117.740 119.217 -1.477 RESID 29 (N): HA 4.421 4.421 4.581 -0.160 RESID 29 (N): CA 57.770 57.770 55.521 2.249 RESID 29 (N): CB 27.858 27.858 38.466 -10.608 RESID 29 (N): H 8.335 8.335 8.428 -0.093 RESID 30 (L): N 118.687 118.687 122.091 -3.404 RESID 30 (L): HA 4.669 4.669 4.106 0.563 RESID 30 (L): CA 54.469 54.469 58.040 -3.571 RESID 30 (L): CB 38.620 38.620 41.721 -3.101 RESID 30 (L): H 8.140 8.140 8.540 -0.400 RESID 31 (K): N 119.719 119.719 115.847 3.872 RESID 31 (K): HA 4.411 4.411 4.338 0.073 RESID 31 (K): CA 55.655 55.655 55.309 0.346 RESID 31 (K): CB 31.670 31.670 32.672 -1.002 RESID 31 (K): H 8.011 8.011 7.818 0.193 RESID 32 (L): N 121.093 121.093 120.631 0.462 RESID 32 (L): HA 4.414 4.414 3.861 0.553 RESID 32 (L): CA 54.505 54.505 55.829 -1.324 RESID 32 (L): CB 42.180 42.180 40.620 1.560 RESID 32 (L): H 8.147 8.147 7.751 0.396 RESID 33 (G): N 107.946 107.946 107.016 0.930 RESID 33 (G): CA 44.550 44.550 44.989 -0.439 RESID 33 (G): H 8.313 8.313 7.793 0.520 RESID 34 (N): N 119.031 119.031 120.117 -1.086 RESID 34 (N): HA 5.051 5.051 4.511 0.540 RESID 34 (N): CA 50.780 50.780 53.252 -2.471 RESID 34 (N): CB 38.530 38.530 37.828 0.702 RESID 34 (N): H 8.354 8.354 8.238 0.116 RESID 35 (P): HA 4.546 4.546 4.774 -0.228 RESID 35 (P): CA 63.530 63.530 62.343 1.187 RESID 35 (P): CB 31.417 31.417 32.301 -0.884 RESID 36 (T): N 111.899 111.899 118.615 -6.716 RESID 36 (T): HA 4.362 4.362 4.168 0.194 RESID 36 (T): CA 62.010 62.010 64.348 -2.338 RESID 36 (T): CB 69.040 69.040 69.296 -0.256 RESID 36 (T): H 8.135 8.135 8.504 -0.369 RESID 37 (D): N 121.265 121.265 117.538 3.727 RESID 37 (D): HA 4.738 4.738 4.734 0.004 RESID 37 (D): CA 53.530 53.530 53.751 -0.221 RESID 37 (D): CB 39.380 39.380 42.194 -2.814 RESID 37 (D): H 8.170 8.170 7.584 0.586 RESID 38 (R): N 120.320 120.320 118.784 1.536 RESID 38 (R): HA 4.350 4.350 3.949 0.401 RESID 38 (R): CA 55.994 55.994 58.374 -2.380 RESID 38 (R): CB 30.060 30.060 29.623 0.437 RESID 38 (R): H 8.190 8.190 8.620 -0.430 RESID 39 (N): N 118.859 118.859 114.098 4.761 RESID 39 (N): HA 4.785 4.785 5.013 -0.228 RESID 39 (N): CA 53.114 53.114 52.475 0.639 RESID 39 (N): CB 38.370 38.370 41.324 -2.954 RESID 39 (N): H 8.417 8.417 8.088 0.329 RESID 40 (V): N 119.416 119.416 116.881 2.535 RESID 40 (V): HA 4.177 4.177 4.312 -0.135 RESID 40 (V): CA 62.433 62.433 62.132 0.301 RESID 40 (V): CB 32.100 32.100 32.632 -0.532 RESID 40 (V): H 8.037 8.037 8.208 -0.171 RESID 41 (C): N 121.046 121.046 119.206 1.840 RESID 41 (C): HA 4.500 4.500 4.494 0.006 RESID 41 (C): CA 58.621 58.621 58.523 0.098 RESID 41 (C): CB 27.181 27.181 29.001 -1.820 RESID 41 (C): H 8.275 8.275 7.728 0.547 RESID 42 (F): N 121.523 121.523 118.454 3.069 RESID 42 (F): HA 4.716 4.716 4.168 0.548 RESID 42 (F): CA 57.689 57.689 58.133 -0.444 RESID 42 (F): CB 39.134 39.134 36.721 2.413 RESID 42 (F): H 8.255 8.255 8.444 -0.189 RESID 43 (K): N 121.953 121.953 119.167 2.786 RESID 43 (K): HA 4.424 4.424 3.961 0.463 RESID 43 (K): CA 55.994 55.994 58.900 -2.906 RESID 43 (K): CB 32.779 32.779 31.989 0.790 RESID 43 (K): H 8.177 8.177 8.530 -0.353 RESID 44 (V): N 120.578 120.578 113.340 7.238 RESID 44 (V): HA 4.177 4.177 4.026 0.151 RESID 44 (V): CA 62.264 62.264 63.247 -0.983 RESID 44 (V): CB 32.186 32.186 30.567 1.619 RESID 44 (V): H 8.118 8.118 7.940 0.178 RESID 45 (K): N 124.187 124.187 119.525 4.662 RESID 45 (K): HA 4.476 4.476 4.617 -0.141 RESID 45 (K): CA 56.164 56.164 56.961 -0.797 RESID 45 (K): CB 32.520 32.520 34.808 -2.288 RESID 45 (K): H 8.404 8.404 8.125 0.279 RESID 46 (T): N 114.649 114.649 119.453 -4.804 RESID 46 (T): HA 4.491 4.491 4.455 0.035 RESID 46 (T): CA 61.247 61.247 63.159 -1.912 RESID 46 (T): CB 69.381 69.381 67.492 1.889 RESID 46 (T): H 8.135 8.135 8.431 -0.296 RESID 47 (T): N 116.109 116.109 116.254 -0.145 RESID 47 (T): HA 4.436 4.436 4.873 -0.437 RESID 47 (T): CA 61.240 61.240 58.985 2.255 RESID 47 (T): CB 69.384 69.384 70.664 -1.280 RESID 47 (T): H 8.110 8.110 7.616 0.494 RESID 48 (A): N 127.109 127.109 125.267 1.842 RESID 48 (A): HA 4.668 4.668 4.753 -0.085 RESID 48 (A): CA 50.400 50.400 49.251 1.149 RESID 48 (A): CB 17.610 17.610 19.254 -1.644 RESID 48 (A): H 8.303 8.303 8.386 -0.083 RESID 52 (Y): HA 4.678 4.678 4.759 -0.081 RESID 52 (Y): CA 58.343 58.343 59.187 -0.844 RESID 52 (Y): CB 38.710 38.710 39.471 -0.761 RESID 53 (C): N 119.633 119.633 118.167 1.466 RESID 53 (C): HA 4.641 4.641 4.380 0.261 RESID 53 (C): CA 57.858 57.858 59.501 -1.643 RESID 53 (C): CB 27.696 27.696 27.616 0.080 RESID 53 (C): H 8.229 8.229 8.738 -0.509 RESID 54 (V): N 121.265 121.265 117.968 3.297 RESID 54 (V): HA 4.231 4.231 4.407 -0.176 RESID 54 (V): CA 62.179 62.179 61.583 0.596 RESID 54 (V): CB 32.186 32.186 31.657 0.529 RESID 54 (V): H 8.225 8.225 8.071 0.154 RESID 55 (R): N 123.330 123.330 118.799 4.531 RESID 55 (R): HA 4.491 4.491 4.011 0.480 RESID 55 (R): CA 55.486 55.486 58.268 -2.782 RESID 55 (R): CB 30.492 30.492 28.291 2.201 RESID 55 (R): H 8.430 8.430 8.531 -0.101 RESID 56 (S): N 116.367 116.367 114.767 1.600 RESID 56 (S): HA 4.518 4.518 4.149 0.369 RESID 56 (S): CA 57.943 57.943 59.193 -1.250 RESID 56 (S): CB 63.619 63.619 61.929 1.690 RESID 56 (S): H 8.357 8.357 8.629 -0.272 RESID 57 (N): N 120.578 120.578 117.198 3.380 RESID 57 (N): HA 4.846 4.846 4.593 0.253 RESID 57 (N): CA 52.760 52.760 54.706 -1.946 RESID 57 (N): CB 38.534 38.534 38.910 -0.376 RESID 57 (N): H 8.547 8.547 8.582 -0.035 RESID 58 (S): N 115.508 115.508 114.508 1.000 RESID 58 (S): HA 4.505 4.505 4.485 0.020 RESID 58 (S): CA 58.620 58.620 59.891 -1.271 RESID 58 (S): CB 63.365 63.365 64.064 -0.699 RESID 58 (S): H 8.326 8.326 8.142 0.184 RESID 59 (G): N 110.610 110.610 107.177 3.433 RESID 59 (G): CA 45.230 45.230 44.796 0.434 RESID 59 (G): H 8.469 8.469 7.946 0.523 RESID 60 (I): N 120.062 120.062 115.367 4.695 RESID 60 (I): HA 4.186 4.186 3.422 0.764 RESID 60 (I): CA 62.010 62.010 63.581 -1.571 RESID 60 (I): CB 38.200 38.200 36.664 1.536 RESID 60 (I): H 8.198 8.198 8.025 0.173 RESID 61 (I): N 120.836 120.836 119.394 1.442 RESID 61 (I): HA 4.177 4.177 4.086 0.091 RESID 61 (I): CA 61.162 61.162 63.246 -2.084 RESID 61 (I): CB 38.117 38.117 37.371 0.746 RESID 61 (I): H 8.046 8.046 8.126 -0.080 RESID 62 (D): N 121.867 121.867 119.751 2.116 RESID 62 (D): HA 4.709 4.709 4.568 0.141 RESID 62 (D): CA 61.247 61.247 55.922 5.325 RESID 62 (D): CB 39.049 39.049 41.016 -1.967 RESID 62 (D): H 8.351 8.351 8.100 0.251 RESID 63 (A): N 123.757 123.757 120.934 2.823 RESID 63 (A): HA 4.341 4.341 4.346 -0.005 RESID 63 (A): CA 52.944 52.944 53.513 -0.569 RESID 63 (A): CB 18.460 18.460 18.389 0.071 RESID 63 (A): H 8.255 8.255 8.025 0.230 RESID 64 (G): N 128.656 128.656 105.744 22.912 RESID 64 (G): CA 45.400 45.400 45.874 -0.474 RESID 64 (G): H 8.445 8.445 7.798 0.647 RESID 65 (A): N 122.297 122.297 121.094 1.203 RESID 65 (A): HA 4.436 4.436 4.420 0.016 RESID 65 (A): CA 52.350 52.350 52.368 -0.018 RESID 65 (A): CB 18.880 18.880 18.580 0.300 RESID 65 (A): H 8.028 8.028 7.473 0.555 RESID 66 (S): N 113.618 113.618 112.286 1.332 RESID 66 (S): HA 4.573 4.573 4.616 -0.043 RESID 66 (S): CA 58.234 58.234 57.565 0.669 RESID 66 (S): CB 63.590 63.590 63.973 -0.383 RESID 66 (S): H 8.182 8.182 7.552 0.630 RESID 67 (I): N 120.836 120.836 122.089 -1.253 RESID 67 (I): HA 4.272 4.272 3.947 0.325 RESID 67 (I): CA 60.560 60.560 61.356 -0.796 RESID 67 (I): CB 38.370 38.370 38.277 0.093 RESID 67 (I): H 7.965 7.965 7.328 0.637 RESID 68 (N): N 122.812 122.812 115.289 7.523 RESID 68 (N): HA 4.942 4.942 4.224 0.718 RESID 68 (N): CA 52.260 52.260 55.645 -3.385 RESID 68 (N): CB 38.200 38.200 36.744 1.456 RESID 68 (N): H 8.361 8.361 8.356 0.005 RESID 69 (V): N 120.922 120.922 115.510 5.412 RESID 69 (V): HA 4.013 4.013 3.960 0.053 RESID 69 (V): CA 63.780 63.780 64.153 -0.373 RESID 69 (V): CB 31.586 31.586 31.867 -0.281 RESID 69 (V): H 8.522 8.522 7.573 0.949 RESID 70 (S): N 116.281 116.281 115.452 0.829 RESID 70 (S): HA 4.300 4.300 4.337 -0.037 RESID 70 (S): H 8.426 8.426 7.889 0.537 RESID 71 (V): N 119.763 119.763 118.492 1.271 RESID 71 (V): HA 4.091 4.091 4.137 -0.046 RESID 71 (V): H 7.721 7.721 7.706 0.015 RESID 74 (Q): N 121.437 121.437 117.447 3.990 RESID 74 (Q): HA 4.723 4.723 4.165 0.558 RESID 74 (Q): H 8.172 8.172 8.313 -0.141 RESID 75 (P): HA 4.395 4.395 4.401 -0.006 RESID 75 (P): CA 63.530 63.530 64.309 -0.779 RESID 75 (P): CB 31.593 31.593 31.669 -0.076 RESID 76 (F): N 115.508 115.508 111.351 4.157 RESID 76 (F): HA 4.655 4.655 4.821 -0.166 RESID 76 (F): CA 57.000 57.000 55.218 1.782 RESID 76 (F): CB 38.788 38.788 37.629 1.159 RESID 76 (F): H 7.845 7.845 7.263 0.582 RESID 77 (D): N 118.687 118.687 121.476 -2.789 RESID 77 (D): HA 4.746 4.746 4.671 0.075 RESID 77 (D): CA 52.690 52.690 54.414 -1.724 RESID 77 (D): CB 38.449 38.449 40.705 -2.256 RESID 77 (D): H 8.127 8.127 7.758 0.369 RESID 78 (Y): N 120.320 120.320 117.214 3.106 RESID 78 (Y): HA 4.600 4.600 4.636 -0.036 RESID 78 (Y): CA 57.260 57.260 57.196 0.064 RESID 78 (Y): CB 38.710 38.710 38.412 0.298 RESID 78 (Y): H 7.882 7.882 7.720 0.162 RESID 79 (D): N 122.898 122.898 122.737 0.161 RESID 79 (D): HA 4.956 4.956 4.639 0.317 RESID 79 (D): CA 50.390 50.390 54.690 -4.300 RESID 79 (D): CB 40.250 40.250 41.597 -1.347 RESID 79 (D): H 8.211 8.211 7.832 0.379 RESID 80 (P): HA 4.397 4.397 4.490 -0.093 RESID 80 (P): CA 63.443 63.443 63.216 0.227 RESID 80 (P): CB 31.500 31.500 30.177 1.323 RESID 81 (N): N 116.711 116.711 120.562 -3.851 RESID 81 (N): HA 4.751 4.751 4.701 0.050 RESID 81 (N): CA 53.198 53.198 53.235 -0.037 RESID 81 (N): CB 38.280 38.280 40.469 -2.189 RESID 81 (N): H 8.413 8.413 8.378 0.035 RESID 82 (E): N 120.234 120.234 125.065 -4.831 RESID 82 (E): HA 4.313 4.313 3.992 0.321 RESID 82 (E): CA 56.326 56.326 58.938 -2.612 RESID 82 (E): CB 28.450 28.450 29.886 -1.436 RESID 82 (E): H 7.957 7.957 8.942 -0.985 RESID 83 (K): N 120.836 120.836 119.382 1.454 RESID 83 (K): HA 4.371 4.371 4.203 0.168 RESID 83 (K): CA 56.450 56.450 58.588 -2.138 RESID 83 (K): CB 32.010 32.010 32.632 -0.622 RESID 83 (K): H 8.251 8.251 7.930 0.321 RESID 84 (S): N 115.078 115.078 113.609 1.469 RESID 84 (S): HA 4.477 4.477 4.462 0.015 RESID 84 (S): CA 58.256 58.256 59.629 -1.373 RESID 84 (S): CB 63.230 63.230 63.599 -0.369 RESID 84 (S): H 8.143 8.143 8.842 -0.699 RESID 85 (K): N 122.125 122.125 120.578 1.547 RESID 85 (K): HA 4.341 4.341 4.026 0.315 RESID 85 (K): CA 56.164 56.164 58.855 -2.691 RESID 85 (K): CB 32.270 32.270 33.017 -0.747 RESID 85 (K): H 8.155 8.155 7.928 0.227 RESID 86 (H): N 118.172 118.172 114.720 3.452 RESID 86 (H): HA 4.737 4.737 4.369 0.368 RESID 86 (H): CA 54.970 54.970 57.014 -2.044 RESID 86 (H): CB 28.530 28.530 30.064 -1.534 RESID 86 (H): H 8.341 8.341 8.457 -0.116 RESID 87 (K): N 122.125 122.125 119.728 2.397 RESID 87 (K): HA 4.338 4.338 4.457 -0.119 RESID 87 (K): CA 56.503 56.503 55.121 1.382 RESID 87 (K): CB 32.690 32.690 34.725 -2.035 RESID 87 (K): H 8.334 8.334 7.241 1.093 RESID 88 (F): N 120.578 120.578 122.848 -2.270 RESID 88 (F): HA 4.696 4.696 4.650 0.046 RESID 88 (F): CA 57.682 57.682 61.028 -3.346 RESID 88 (F): CB 39.040 39.040 40.004 -0.964 RESID 88 (F): H 8.411 8.411 9.388 -0.977 RESID 89 (M): N 121.867 121.867 118.121 3.746 RESID 89 (M): HA 4.527 4.527 4.282 0.245 RESID 89 (M): CA 55.394 55.394 57.688 -2.294 RESID 89 (M): CB 32.600 32.600 32.682 -0.082 RESID 89 (M): H 8.343 8.343 7.874 0.469 RESID 90 (V): N 120.148 120.148 117.295 2.853 RESID 90 (V): HA 4.026 4.026 3.852 0.174 RESID 90 (V): CA 63.535 63.535 64.159 -0.624 RESID 90 (V): CB 31.840 31.840 31.680 0.160 RESID 90 (V): H 8.245 8.245 7.903 0.342 RESID 91 (Q): N 120.234 120.234 118.980 1.254 RESID 91 (Q): HA 4.272 4.272 4.084 0.188 RESID 91 (Q): CA 57.000 57.000 58.423 -1.423 RESID 91 (Q): CB 28.450 28.450 27.839 0.611 RESID 91 (Q): H 8.598 8.598 7.732 0.866 RESID 92 (S): N 114.305 114.305 115.674 -1.369 RESID 92 (S): HA 4.465 4.465 4.498 -0.033 RESID 92 (S): CA 58.960 58.960 60.947 -1.987 RESID 92 (S): CB 63.196 63.196 62.851 0.345 RESID 92 (S): H 8.051 8.051 7.961 0.090 RESID 93 (M): N 120.148 120.148 120.553 -0.405 RESID 93 (M): HA 4.341 4.341 4.164 0.177 RESID 93 (M): CA 56.157 56.157 58.190 -2.033 RESID 93 (M): CB 32.680 32.680 32.816 -0.136 RESID 93 (M): H 8.031 8.031 7.425 0.606 RESID 94 (F): N 116.281 116.281 118.341 -2.060 RESID 94 (F): HA 4.778 4.778 4.015 0.763 RESID 94 (F): CA 56.418 56.418 60.161 -3.743 RESID 94 (F): CB 39.550 39.550 39.497 0.053 RESID 94 (F): H 7.758 7.758 8.232 -0.474 RESID 95 (A): N 124.703 124.703 118.127 6.576 RESID 95 (A): HA 4.715 4.715 3.800 0.915 RESID 95 (A): CA 50.063 50.063 52.028 -1.965 RESID 95 (A): CB 18.030 18.030 17.595 0.435 RESID 95 (A): H 8.110 8.110 7.420 0.690 RESID 96 (P): HA 4.600 4.600 4.301 0.299 RESID 96 (P): CA 63.443 63.443 63.802 -0.359 RESID 96 (P): CB 31.330 31.330 29.835 1.494 RESID 97 (T): N 111.126 111.126 118.630 -7.504 RESID 97 (T): HA 4.385 4.385 3.995 0.390 RESID 97 (T): CA 62.010 62.010 66.737 -4.727 RESID 97 (T): CB 68.957 68.957 68.714 0.243 RESID 97 (T): H 8.033 8.033 8.245 -0.212 RESID 98 (D): N 120.836 120.836 119.177 1.659 RESID 98 (D): HA 4.821 4.821 4.590 0.231 RESID 98 (D): CA 53.790 53.790 56.374 -2.584 RESID 98 (D): CB 38.710 38.710 39.587 -0.878 RESID 98 (D): H 8.306 8.306 8.436 -0.130 RESID 99 (T): N 113.703 113.703 115.993 -2.290 RESID 99 (T): HA 4.259 4.259 3.927 0.332 RESID 99 (T): CA 63.450 63.450 66.292 -2.842 RESID 99 (T): CB 68.450 68.450 68.317 0.133 RESID 99 (T): H 8.224 8.224 7.944 0.280 RESID 100 (S): N 117.828 117.828 117.145 0.683 RESID 100 (S): HA 4.444 4.444 4.249 0.195 RESID 100 (S): CA 59.960 59.960 61.639 -1.679 RESID 100 (S): CB 62.680 62.680 62.838 -0.158 RESID 100 (S): H 8.345 8.345 7.763 0.582 RESID 101 (D): N 121.609 121.609 123.091 -1.482 RESID 101 (D): HA 4.715 4.715 4.522 0.193 RESID 101 (D): CA 54.880 54.880 56.531 -1.651 RESID 101 (D): CB 38.195 38.195 40.289 -2.094 RESID 101 (D): H 8.395 8.395 7.527 0.868 RESID 102 (M): N 118.859 118.859 118.228 0.631 RESID 102 (M): HA 4.313 4.313 4.105 0.208 RESID 102 (M): CA 57.680 57.680 59.133 -1.453 RESID 102 (M): CB 32.020 32.020 31.860 0.160 RESID 102 (M): H 8.248 8.248 8.030 0.218 RESID 103 (E): N 118.086 118.086 119.454 -1.368 RESID 103 (E): HA 4.150 4.150 4.131 0.019 RESID 103 (E): CA 58.359 58.359 58.675 -0.316 RESID 103 (E): CB 27.519 27.519 30.087 -2.568 RESID 103 (E): H 8.282 8.282 7.727 0.555 RESID 104 (A): N 121.093 121.093 122.187 -1.094 RESID 104 (A): HA 4.231 4.231 4.234 -0.003 RESID 104 (A): CA 54.215 54.215 54.657 -0.442 RESID 104 (A): CB 17.868 17.868 18.643 -0.775 RESID 104 (A): H 7.903 7.903 7.826 0.077 RESID 105 (V): N 116.969 116.969 116.344 0.625 RESID 105 (V): HA 3.880 3.880 4.140 -0.260 RESID 105 (V): CA 64.970 64.970 64.649 0.321 RESID 105 (V): CB 31.085 31.085 31.110 -0.025 RESID 105 (V): H 7.760 7.760 8.666 -0.906 RESID 106 (W): N 119.633 119.633 119.850 -0.217 RESID 106 (W): HA 4.546 4.546 4.444 0.102 RESID 106 (W): CA 58.960 58.960 58.798 0.162 RESID 106 (W): CB 29.306 29.306 30.327 -1.021 RESID 106 (W): H 7.970 7.970 7.366 0.604 RESID 107 (K): N 115.938 115.938 117.822 -1.884 RESID 107 (K): HA 4.044 4.044 3.947 0.097 RESID 107 (K): CA 58.020 58.020 58.110 -0.090 RESID 107 (K): CB 32.179 32.179 32.676 -0.497 RESID 107 (K): H 7.954 7.954 7.279 0.675 RESID 108 (E): N 116.195 116.195 118.210 -2.015 RESID 108 (E): HA 4.397 4.397 4.200 0.197 RESID 108 (E): CA 55.570 55.570 55.627 -0.057 RESID 108 (E): CB 28.459 28.459 29.523 -1.064 RESID 108 (E): H 7.739 7.739 8.575 -0.836 RESID 109 (A): N 122.554 122.554 118.598 3.956 RESID 109 (A): HA 4.300 4.300 3.998 0.302 RESID 109 (A): CA 52.259 52.259 52.232 0.027 RESID 109 (A): CB 18.751 18.751 18.401 0.350 RESID 109 (A): H 7.820 7.820 7.189 0.631 RESID 110 (K): N 118.430 118.430 121.943 -3.513 RESID 110 (K): HA 4.559 4.559 4.481 0.078 RESID 110 (K): CA 53.876 53.876 59.893 -6.017 RESID 110 (K): CB 31.678 31.678 30.751 0.927 RESID 110 (K): H 7.953 7.953 8.610 -0.657 RESID 111 (P): HA 4.292 4.292 4.200 0.092 RESID 111 (P): CA 64.121 64.121 65.812 -1.691 RESID 111 (P): CB 31.332 31.332 31.135 0.197 RESID 112 (E): N 117.313 117.313 117.208 0.105 RESID 112 (E): HA 4.177 4.177 4.014 0.163 RESID 112 (E): CA 57.597 57.597 59.579 -1.982 RESID 112 (E): CB 27.950 27.950 29.702 -1.752 RESID 112 (E): H 8.883 8.883 7.826 1.057 RESID 113 (D): N 118.516 118.516 119.299 -0.783 RESID 113 (D): HA 4.668 4.668 4.712 -0.044 RESID 113 (D): CA 53.950 53.950 56.502 -2.552 RESID 113 (D): CB 38.957 38.957 40.189 -1.232 RESID 113 (D): H 8.136 8.136 7.663 0.473 RESID 114 (L): N 119.719 119.719 121.007 -1.288 RESID 114 (L): HA 4.288 4.288 4.185 0.103 RESID 114 (L): CA 56.079 56.079 58.621 -2.542 RESID 114 (L): CB 41.591 41.591 42.173 -0.582 RESID 114 (L): H 8.006 8.006 8.212 -0.206 RESID 115 (M): N 116.625 116.625 117.397 -0.772 RESID 115 (M): HA 4.385 4.385 4.197 0.188 RESID 115 (M): CA 56.410 56.410 59.052 -2.642 RESID 115 (M): CB 31.848 31.848 32.453 -0.605 RESID 115 (M): H 8.063 8.063 7.579 0.484 RESID 116 (D): N 118.258 118.258 119.940 -1.682 RESID 116 (D): HA 4.762 4.762 4.487 0.275 RESID 116 (D): CA 58.450 58.450 56.913 1.537 RESID 116 (D): CB 38.880 38.880 40.009 -1.129 RESID 116 (D): H 8.063 8.063 7.758 0.305 RESID 117 (S): N 112.500 112.500 117.237 -4.737 RESID 117 (S): HA 4.218 4.218 4.177 0.041 RESID 117 (S): CA 63.110 63.110 62.196 0.914 RESID 117 (S): CB 68.788 68.788 62.983 5.805 RESID 117 (S): H 8.225 8.225 8.785 -0.560 RESID 118 (K): N 122.382 122.382 122.339 0.043 RESID 118 (K): HA 4.350 4.350 4.043 0.307 RESID 118 (K): CA 58.197 58.197 59.362 -1.165 RESID 118 (K): CB 31.840 31.840 32.413 -0.573 RESID 118 (K): H 8.738 8.738 7.781 0.957 RESID 119 (L): N 117.828 117.828 119.557 -1.729 RESID 119 (L): HA 4.186 4.186 4.152 0.034 RESID 119 (L): CA 56.834 56.834 58.237 -1.403 RESID 119 (L): CB 41.070 41.070 42.190 -1.120 RESID 119 (L): H 8.223 8.223 7.448 0.775 RESID 120 (R): N 119.031 119.031 118.643 0.388 RESID 120 (R): HA 4.091 4.091 4.103 -0.012 RESID 120 (R): CA 59.546 59.546 59.100 0.446 RESID 120 (R): CB 29.120 29.120 29.158 -0.038 RESID 120 (R): H 8.099 8.099 8.059 0.040 RESID 121 (C): N 116.539 116.539 118.328 -1.789 RESID 121 (C): HA 4.395 4.395 4.063 0.332 RESID 121 (C): CA 61.417 61.417 64.691 -3.274 RESID 121 (C): CB 26.250 26.250 26.944 -0.694 RESID 121 (C): H 7.970 7.970 8.735 -0.765 RESID 122 (V): N 119.891 119.891 120.804 -0.913 RESID 122 (V): HA 3.762 3.762 3.776 -0.014 RESID 122 (V): CA 65.900 65.900 65.512 0.388 RESID 122 (V): CB 30.910 30.910 31.704 -0.794 RESID 122 (V): H 7.809 7.809 7.459 0.350 RESID 123 (F): N 119.203 119.203 118.279 0.924 RESID 123 (F): HA 4.293 4.293 4.254 0.039 RESID 123 (F): CA 60.993 60.993 60.836 0.158 RESID 123 (F): CB 38.202 38.202 39.554 -1.352 RESID 123 (F): H 8.104 8.104 7.756 0.348 RESID 124 (E): N 117.570 117.570 118.643 -1.073 RESID 124 (E): HA 4.054 4.054 4.275 -0.221 RESID 124 (E): CA 58.620 58.620 57.839 0.781 RESID 124 (E): CB 27.950 27.950 30.743 -2.793 RESID 124 (E): H 8.394 8.394 8.060 0.334 N HA C CA CB H RESID 3 (K): -2.876 0.208 ----- 0.158 0.944 0.082 RESID 4 (V): -6.037 0.267 ----- -1.766 -0.373 0.189 RESID 5 (E): -0.359 0.446 ----- -2.560 -1.002 -0.326 RESID 6 (Q): 2.778 0.128 ----- -0.828 -0.302 -0.353 RESID 7 (V): 3.508 -0.097 ----- 0.811 0.178 0.266 RESID 8 (L): -0.500 0.295 ----- -1.551 -0.858 -0.029 RESID 9 (S): 4.027 0.667 ----- -0.178 2.408 -0.266 RESID 10 (L): 3.855 0.110 ----- -2.150 0.190 -0.028 RESID 11 (E): 0.525 -0.460 ----- -3.914 -0.505 -0.330 RESID 12 (P): ----- -0.171 ----- 1.436 0.287 ----- RESID 13 (Q): -2.703 0.089 ----- -0.409 -0.798 0.770 RESID 14 (H): 1.891 0.363 ----- -1.103 -1.149 0.120 RESID 15 (E): -4.858 -0.239 ----- -0.398 -1.738 -0.453 RESID 16 (L): 0.702 -0.218 ----- -0.576 -0.474 -0.055 RESID 17 (K): -0.405 0.291 ----- -1.690 1.382 0.130 RESID 18 (F): -2.797 0.625 ----- -2.165 -0.231 -0.427 RESID 19 (R): -0.977 0.164 ----- -0.493 0.060 0.720 RESID 20 (G): -2.243 ----- ----- 0.117 ----- -0.495 RESID 21 (P): ----- 0.200 ----- -2.108 -0.725 ----- RESID 22 (F): 1.652 0.230 ----- -2.591 0.086 -0.134 RESID 23 (T): -2.952 0.719 ----- -2.564 -0.032 0.251 RESID 24 (D): 0.423 0.155 ----- -2.273 -2.267 -0.094 RESID 25 (V): -0.051 0.264 ----- -1.777 -0.267 0.272 RESID 26 (V): 2.521 0.404 ----- -2.387 1.127 -0.416 RESID 27 (T): 1.017 0.512 ----- -3.397 0.569 0.289 RESID 28 (T): -4.176 0.312 ----- -1.458 -0.114 0.548 RESID 29 (N): -1.477 -0.160 ----- 2.249 -10.608 -0.093 RESID 30 (L): -3.404 0.563 ----- -3.571 -3.101 -0.400 RESID 31 (K): 3.872 0.073 ----- 0.346 -1.002 0.193 RESID 32 (L): 0.462 0.553 ----- -1.324 1.560 0.396 RESID 33 (G): 0.930 ----- ----- -0.439 ----- 0.520 RESID 34 (N): -1.086 0.540 ----- -2.471 0.702 0.116 RESID 35 (P): ----- -0.228 ----- 1.187 -0.884 ----- RESID 36 (T): -6.716 0.194 ----- -2.338 -0.256 -0.369 RESID 37 (D): 3.727 0.004 ----- -0.221 -2.814 0.586 RESID 38 (R): 1.536 0.401 ----- -2.380 0.437 -0.430 RESID 39 (N): 4.761 -0.228 ----- 0.639 -2.954 0.329 RESID 40 (V): 2.535 -0.135 ----- 0.301 -0.532 -0.171 RESID 41 (C): 1.840 0.006 ----- 0.098 -1.820 0.547 RESID 42 (F): 3.069 0.548 ----- -0.444 2.413 -0.189 RESID 43 (K): 2.786 0.463 ----- -2.906 0.790 -0.353 RESID 44 (V): 7.238 0.151 ----- -0.983 1.619 0.178 RESID 45 (K): 4.662 -0.141 ----- -0.797 -2.288 0.279 RESID 46 (T): -4.804 0.035 ----- -1.912 1.889 -0.296 RESID 47 (T): -0.145 -0.437 ----- 2.255 -1.280 0.494 RESID 48 (A): 1.842 -0.085 ----- 1.149 -1.644 -0.083 RESID 52 (Y): ----- -0.081 ----- -0.844 -0.761 ----- RESID 53 (C): 1.466 0.261 ----- -1.643 0.080 -0.509 RESID 54 (V): 3.297 -0.176 ----- 0.596 0.529 0.154 RESID 55 (R): 4.531 0.480 ----- -2.782 2.201 -0.101 RESID 56 (S): 1.600 0.369 ----- -1.250 1.690 -0.272 RESID 57 (N): 3.380 0.253 ----- -1.946 -0.376 -0.035 RESID 58 (S): 1.000 0.020 ----- -1.271 -0.699 0.184 RESID 59 (G): 3.433 ----- ----- 0.434 ----- 0.523 RESID 60 (I): 4.695 0.764 ----- -1.571 1.536 0.173 RESID 61 (I): 1.442 0.091 ----- -2.084 0.746 -0.080 RESID 62 (D): 2.116 0.141 ----- 5.325 -1.967 0.251 RESID 63 (A): 2.823 -0.005 ----- -0.569 0.071 0.230 RESID 64 (G): 22.912 ----- ----- -0.474 ----- 0.647 RESID 65 (A): 1.203 0.016 ----- -0.018 0.300 0.555 RESID 66 (S): 1.332 -0.043 ----- 0.669 -0.383 0.630 RESID 67 (I): -1.253 0.325 ----- -0.796 0.093 0.637 RESID 68 (N): 7.523 0.718 ----- -3.385 1.456 0.005 RESID 69 (V): 5.412 0.053 ----- -0.373 -0.281 0.949 RESID 70 (S): 0.829 -0.037 ----- ----- ----- 0.537 RESID 71 (V): 1.271 -0.046 ----- ----- ----- 0.015 RESID 74 (Q): 3.990 0.558 ----- ----- ----- -0.141 RESID 75 (P): ----- -0.006 ----- -0.779 -0.076 ----- RESID 76 (F): 4.157 -0.166 ----- 1.782 1.159 0.582 RESID 77 (D): -2.789 0.075 ----- -1.724 -2.256 0.369 RESID 78 (Y): 3.106 -0.036 ----- 0.064 0.298 0.162 RESID 79 (D): 0.161 0.317 ----- -4.300 -1.347 0.379 RESID 80 (P): ----- -0.093 ----- 0.227 1.323 ----- RESID 81 (N): -3.851 0.050 ----- -0.037 -2.189 0.035 RESID 82 (E): -4.831 0.321 ----- -2.612 -1.436 -0.985 RESID 83 (K): 1.454 0.168 ----- -2.138 -0.622 0.321 RESID 84 (S): 1.469 0.015 ----- -1.373 -0.369 -0.699 RESID 85 (K): 1.547 0.315 ----- -2.691 -0.747 0.227 RESID 86 (H): 3.452 0.368 ----- -2.044 -1.534 -0.116 RESID 87 (K): 2.397 -0.119 ----- 1.382 -2.035 1.093 RESID 88 (F): -2.270 0.046 ----- -3.346 -0.964 -0.977 RESID 89 (M): 3.746 0.245 ----- -2.294 -0.082 0.469 RESID 90 (V): 2.853 0.174 ----- -0.624 0.160 0.342 RESID 91 (Q): 1.254 0.188 ----- -1.423 0.611 0.866 RESID 92 (S): -1.369 -0.033 ----- -1.987 0.345 0.090 RESID 93 (M): -0.405 0.177 ----- -2.033 -0.136 0.606 RESID 94 (F): -2.060 0.763 ----- -3.743 0.053 -0.474 RESID 95 (A): 6.576 0.915 ----- -1.965 0.435 0.690 RESID 96 (P): ----- 0.299 ----- -0.359 1.494 ----- RESID 97 (T): -7.504 0.390 ----- -4.727 0.243 -0.212 RESID 98 (D): 1.659 0.231 ----- -2.584 -0.878 -0.130 RESID 99 (T): -2.290 0.332 ----- -2.842 0.133 0.280 RESID 100 (S): 0.683 0.195 ----- -1.679 -0.158 0.582 RESID 101 (D): -1.482 0.193 ----- -1.651 -2.094 0.868 RESID 102 (M): 0.631 0.208 ----- -1.453 0.160 0.218 RESID 103 (E): -1.368 0.019 ----- -0.316 -2.568 0.555 RESID 104 (A): -1.094 -0.003 ----- -0.442 -0.775 0.077 RESID 105 (V): 0.625 -0.260 ----- 0.321 -0.025 -0.906 RESID 106 (W): -0.217 0.102 ----- 0.162 -1.021 0.604 RESID 107 (K): -1.884 0.097 ----- -0.090 -0.497 0.675 RESID 108 (E): -2.015 0.197 ----- -0.057 -1.064 -0.836 RESID 109 (A): 3.956 0.302 ----- 0.027 0.350 0.631 RESID 110 (K): -3.513 0.078 ----- -6.017 0.927 -0.657 RESID 111 (P): ----- 0.092 ----- -1.691 0.197 ----- RESID 112 (E): 0.105 0.163 ----- -1.982 -1.752 1.057 RESID 113 (D): -0.783 -0.044 ----- -2.552 -1.232 0.473 RESID 114 (L): -1.288 0.103 ----- -2.542 -0.582 -0.206 RESID 115 (M): -0.772 0.188 ----- -2.642 -0.605 0.484 RESID 116 (D): -1.682 0.275 ----- 1.537 -1.129 0.305 RESID 117 (S): -4.737 0.041 ----- 0.914 5.805 -0.560 RESID 118 (K): 0.043 0.307 ----- -1.165 -0.573 0.957 RESID 119 (L): -1.729 0.034 ----- -1.403 -1.120 0.775 RESID 120 (R): 0.388 -0.012 ----- 0.446 -0.038 0.040 RESID 121 (C): -1.789 0.332 ----- -3.274 -0.694 -0.765 RESID 122 (V): -0.913 -0.014 ----- 0.388 -0.794 0.350 RESID 123 (F): 0.924 0.039 ----- 0.158 -1.352 0.348 RESID 124 (E): -1.073 -0.221 ----- 0.781 -2.793 0.334 DATA CS_STAT_INFO N RMS: 3.668 ppm Count: 110 Average Difference: -0.694 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 119 Average Difference: -0.166 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 115 Average Difference: 1.085 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.671 ppm Count: 111 Average Difference: 0.380 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 110 Average Difference: -0.134 +/- 0.461 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 124.245 3.723 RESID 2 (A): HA 4.491 4.491 4.592 -0.101 RESID 2 (A): CA 52.320 52.320 51.515 0.805 RESID 2 (A): CB 18.810 18.810 19.583 -0.773 RESID 2 (A): H 8.793 8.793 8.121 0.672 RESID 3 (K): N 120.234 120.234 126.497 -6.263 RESID 3 (K): HA 4.395 4.395 4.225 0.170 RESID 3 (K): CA 56.913 56.913 56.526 0.387 RESID 3 (K): CB 32.120 32.120 32.721 -0.602 RESID 3 (K): H 8.623 8.623 8.601 0.022 RESID 4 (V): N 119.633 119.633 128.527 -8.894 RESID 4 (V): HA 3.893 3.893 3.513 0.380 RESID 4 (V): CA 64.480 64.480 66.425 -1.945 RESID 4 (V): CB 31.270 31.270 31.743 -0.473 RESID 4 (V): H 8.468 8.468 8.846 -0.378 RESID 5 (E): N 119.289 119.289 119.418 -0.129 RESID 5 (E): HA 4.425 4.425 4.100 0.325 RESID 5 (E): CA 57.770 57.770 59.738 -1.968 RESID 5 (E): CB 27.920 27.920 29.302 -1.382 RESID 5 (E): H 8.314 8.314 8.516 -0.202 RESID 6 (Q): N 119.030 119.030 116.976 2.054 RESID 6 (Q): HA 4.292 4.292 4.135 0.157 RESID 6 (Q): CA 57.435 57.435 58.268 -0.833 RESID 6 (Q): CB 28.374 28.374 28.970 -0.595 RESID 6 (Q): H 8.097 8.097 8.264 -0.167 RESID 7 (V): N 118.687 118.687 117.674 1.013 RESID 7 (V): HA 3.986 3.986 3.934 0.052 RESID 7 (V): CA 63.619 63.619 64.091 -0.472 RESID 7 (V): CB 31.678 31.678 31.884 -0.207 RESID 7 (V): H 7.974 7.974 8.337 -0.363 RESID 8 (L): N 120.406 120.406 121.327 -0.921 RESID 8 (L): HA 4.352 4.352 3.983 0.369 RESID 8 (L): CA 55.480 55.480 57.688 -2.208 RESID 8 (L): CB 41.400 41.400 42.326 -0.926 RESID 8 (L): H 8.039 8.039 7.890 0.149 RESID 9 (S): N 114.418 114.418 109.510 4.908 RESID 9 (S): HA 4.501 4.501 3.947 0.554 RESID 9 (S): CA 58.510 58.510 59.853 -1.343 RESID 9 (S): CB 63.210 63.210 61.686 1.524 RESID 9 (S): H 7.974 7.974 7.969 0.005 RESID 10 (L): N 122.211 122.211 118.313 3.898 RESID 10 (L): HA 4.444 4.444 4.173 0.271 RESID 10 (L): CA 54.650 54.650 55.938 -1.288 RESID 10 (L): CB 42.170 42.170 42.011 0.159 RESID 10 (L): H 7.946 7.946 8.020 -0.074 RESID 11 (E): N 119.398 119.398 118.751 0.647 RESID 11 (E): HA 4.055 4.055 4.207 -0.152 RESID 11 (E): CA 54.010 54.010 58.728 -4.718 RESID 11 (E): CB 27.950 27.950 28.899 -0.949 RESID 11 (E): H 8.077 8.077 8.373 -0.296 RESID 12 (P): HA 4.485 4.485 4.586 -0.101 RESID 12 (P): CA 63.535 63.535 62.127 1.408 RESID 12 (P): CB 31.332 31.332 32.520 -1.188 RESID 13 (Q): N 118.344 118.344 121.856 -3.512 RESID 13 (Q): HA 4.280 4.280 3.893 0.387 RESID 13 (Q): CA 56.209 56.209 56.915 -0.706 RESID 13 (Q): CB 28.230 28.230 29.030 -0.800 RESID 13 (Q): H 8.675 8.675 8.537 0.138 RESID 14 (H): N 117.141 117.141 116.023 1.118 RESID 14 (H): HA 4.785 4.785 4.335 0.450 RESID 14 (H): CA 54.993 54.993 56.713 -1.720 RESID 14 (H): CB 28.608 28.608 29.380 -0.772 RESID 14 (H): H 8.284 8.284 7.999 0.285 RESID 15 (E): N 119.547 119.547 122.199 -2.652 RESID 15 (E): HA 4.421 4.421 4.485 -0.064 RESID 15 (E): CA 55.900 55.900 56.014 -0.114 RESID 15 (E): CB 28.797 28.797 31.063 -2.266 RESID 15 (E): H 8.344 8.344 8.473 -0.129 RESID 16 (L): N 122.211 122.211 120.757 1.454 RESID 16 (L): HA 4.421 4.421 4.491 -0.070 RESID 16 (L): CA 54.720 54.720 55.848 -1.128 RESID 16 (L): CB 41.845 41.845 43.101 -1.256 RESID 16 (L): H 8.258 8.258 7.861 0.397 RESID 17 (K): N 121.008 121.008 117.664 3.344 RESID 17 (K): HA 4.409 4.409 4.433 -0.024 RESID 17 (K): CA 55.570 55.570 56.325 -0.755 RESID 17 (K): CB 32.525 32.525 32.354 0.171 RESID 17 (K): H 8.092 8.092 8.031 0.061 RESID 18 (F): N 119.805 119.805 120.276 -0.471 RESID 18 (F): HA 4.737 4.737 4.663 0.074 RESID 18 (F): CA 57.265 57.265 57.623 -0.358 RESID 18 (F): CB 39.388 39.388 39.918 -0.530 RESID 18 (F): H 8.183 8.183 7.902 0.281 RESID 19 (R): N 121.010 121.010 122.756 -1.746 RESID 19 (R): HA 4.456 4.456 4.122 0.334 RESID 19 (R): CA 55.810 55.810 57.594 -1.784 RESID 19 (R): CB 30.613 30.613 30.955 -0.342 RESID 19 (R): H 8.283 8.283 8.167 0.116 RESID 20 (G): N 109.321 109.321 109.687 -0.366 RESID 20 (G): CA 44.890 44.890 45.429 -0.539 RESID 20 (G): H 8.204 8.204 8.794 -0.590 RESID 21 (P): HA 4.544 4.544 4.115 0.429 RESID 21 (P): CA 63.530 63.530 64.862 -1.332 RESID 21 (P): CB 31.254 31.254 31.346 -0.092 RESID 22 (F): N 118.773 118.773 116.980 1.793 RESID 22 (F): HA 4.538 4.538 4.427 0.111 RESID 22 (F): CA 58.960 58.960 61.761 -2.801 RESID 22 (F): CB 38.618 38.618 37.715 0.903 RESID 22 (F): H 8.505 8.505 8.082 0.423 RESID 23 (T): N 112.672 112.672 112.021 0.651 RESID 23 (T): HA 4.338 4.338 4.103 0.235 RESID 23 (T): CA 63.953 63.953 65.936 -1.983 RESID 23 (T): CB 68.510 68.510 68.263 0.247 RESID 23 (T): H 8.150 8.150 7.959 0.191 RESID 24 (D): N 121.093 121.093 122.395 -1.302 RESID 24 (D): HA 4.668 4.668 4.641 0.027 RESID 24 (D): CA 54.893 54.893 57.336 -2.443 RESID 24 (D): CB 38.880 38.880 40.807 -1.927 RESID 24 (D): H 8.238 8.238 8.608 -0.370 RESID 25 (V): N 119.289 119.289 118.239 1.050 RESID 25 (V): HA 4.044 4.044 3.821 0.223 RESID 25 (V): CA 63.830 63.830 65.916 -2.086 RESID 25 (V): CB 31.640 31.640 31.710 -0.070 RESID 25 (V): H 7.900 7.900 7.653 0.247 RESID 26 (V): N 119.547 119.547 117.526 2.021 RESID 26 (V): HA 4.016 4.016 3.800 0.216 RESID 26 (V): CA 63.230 63.230 66.384 -3.154 RESID 26 (V): CB 31.030 31.030 30.552 0.478 RESID 26 (V): H 7.903 7.903 7.641 0.262 RESID 27 (T): N 115.078 115.078 117.063 -1.985 RESID 27 (T): HA 4.409 4.409 4.009 0.400 RESID 27 (T): CA 63.564 63.564 67.749 -4.185 RESID 27 (T): CB 68.770 68.770 68.530 0.240 RESID 27 (T): H 8.012 8.012 8.040 -0.028 RESID 28 (T): N 113.016 113.016 117.996 -4.980 RESID 28 (T): HA 4.409 4.409 4.071 0.338 RESID 28 (T): CA 63.564 63.564 66.927 -3.363 RESID 28 (T): CB 68.770 68.770 68.827 -0.057 RESID 28 (T): H 8.191 8.191 7.642 0.549 RESID 29 (N): N 117.740 117.740 119.621 -1.881 RESID 29 (N): HA 4.421 4.421 4.584 -0.163 RESID 29 (N): CA 57.770 57.770 56.317 1.453 RESID 29 (N): CB 27.858 27.858 38.600 -10.742 RESID 29 (N): H 8.335 8.335 8.469 -0.134 RESID 30 (L): N 118.687 118.687 119.186 -0.499 RESID 30 (L): HA 4.669 4.669 4.188 0.481 RESID 30 (L): CA 54.469 54.469 58.200 -3.731 RESID 30 (L): CB 38.620 38.620 41.693 -3.073 RESID 30 (L): H 8.140 8.140 8.482 -0.342 RESID 31 (K): N 119.719 119.719 117.349 2.370 RESID 31 (K): HA 4.411 4.411 4.345 0.066 RESID 31 (K): CA 55.655 55.655 55.563 0.092 RESID 31 (K): CB 31.670 31.670 32.924 -1.254 RESID 31 (K): H 8.011 8.011 7.898 0.113 RESID 32 (L): N 121.093 121.093 120.027 1.066 RESID 32 (L): HA 4.414 4.414 4.009 0.405 RESID 32 (L): CA 54.505 54.505 55.261 -0.756 RESID 32 (L): CB 42.180 42.180 40.746 1.433 RESID 32 (L): H 8.147 8.147 7.237 0.910 RESID 33 (G): N 107.946 107.946 106.567 1.379 RESID 33 (G): CA 44.550 44.550 45.468 -0.918 RESID 33 (G): H 8.313 8.313 7.847 0.466 RESID 34 (N): N 119.031 119.031 119.957 -0.926 RESID 34 (N): HA 5.051 5.051 4.756 0.295 RESID 34 (N): CA 50.780 50.780 54.998 -4.218 RESID 34 (N): CB 38.530 38.530 38.099 0.431 RESID 34 (N): H 8.354 8.354 8.337 0.017 RESID 35 (P): HA 4.546 4.546 4.748 -0.202 RESID 35 (P): CA 63.530 63.530 62.326 1.204 RESID 35 (P): CB 31.417 31.417 30.344 1.073 RESID 36 (T): N 111.899 111.899 115.560 -3.661 RESID 36 (T): HA 4.362 4.362 4.405 -0.043 RESID 36 (T): CA 62.010 62.010 61.703 0.307 RESID 36 (T): CB 69.040 69.040 69.855 -0.815 RESID 36 (T): H 8.135 8.135 7.579 0.556 RESID 37 (D): N 121.265 121.265 121.046 0.219 RESID 37 (D): HA 4.738 4.738 4.357 0.381 RESID 37 (D): CA 53.530 53.530 55.840 -2.310 RESID 37 (D): CB 39.380 39.380 41.005 -1.625 RESID 37 (D): H 8.170 8.170 8.201 -0.031 RESID 38 (R): N 120.320 120.320 121.621 -1.301 RESID 38 (R): HA 4.350 4.350 3.890 0.460 RESID 38 (R): CA 55.994 55.994 56.773 -0.779 RESID 38 (R): CB 30.060 30.060 29.177 0.883 RESID 38 (R): H 8.190 8.190 8.709 -0.519 RESID 39 (N): N 118.859 118.859 117.160 1.699 RESID 39 (N): HA 4.785 4.785 4.972 -0.187 RESID 39 (N): CA 53.114 53.114 52.553 0.561 RESID 39 (N): CB 38.370 38.370 41.946 -3.576 RESID 39 (N): H 8.417 8.417 8.081 0.336 RESID 40 (V): N 119.416 119.416 120.726 -1.310 RESID 40 (V): HA 4.177 4.177 4.118 0.059 RESID 40 (V): CA 62.433 62.433 63.479 -1.046 RESID 40 (V): CB 32.100 32.100 29.663 2.438 RESID 40 (V): H 8.037 8.037 8.718 -0.681 RESID 41 (C): N 121.046 121.046 122.601 -1.555 RESID 41 (C): HA 4.500 4.500 4.588 -0.088 RESID 41 (C): CA 58.621 58.621 58.730 -0.109 RESID 41 (C): CB 27.181 27.181 29.281 -2.100 RESID 41 (C): H 8.275 8.275 8.693 -0.418 RESID 42 (F): N 121.523 121.523 116.166 5.357 RESID 42 (F): HA 4.716 4.716 4.486 0.230 RESID 42 (F): CA 57.689 57.689 58.208 -0.519 RESID 42 (F): CB 39.134 39.134 39.854 -0.720 RESID 42 (F): H 8.255 8.255 8.146 0.109 RESID 43 (K): N 121.953 121.953 118.336 3.617 RESID 43 (K): HA 4.424 4.424 4.101 0.323 RESID 43 (K): CA 55.994 55.994 57.800 -1.806 RESID 43 (K): CB 32.779 32.779 31.892 0.887 RESID 43 (K): H 8.177 8.177 8.338 -0.161 RESID 44 (V): N 120.578 120.578 114.738 5.840 RESID 44 (V): HA 4.177 4.177 3.703 0.474 RESID 44 (V): CA 62.264 62.264 64.320 -2.056 RESID 44 (V): CB 32.186 32.186 31.280 0.906 RESID 44 (V): H 8.118 8.118 8.412 -0.294 RESID 45 (K): N 124.187 124.187 118.984 5.203 RESID 45 (K): HA 4.476 4.476 4.029 0.447 RESID 45 (K): CA 56.164 56.164 57.042 -0.878 RESID 45 (K): CB 32.520 32.520 32.121 0.399 RESID 45 (K): H 8.404 8.404 7.262 1.142 RESID 46 (T): N 114.649 114.649 115.254 -0.605 RESID 46 (T): HA 4.491 4.491 3.925 0.566 RESID 46 (T): CA 61.247 61.247 63.398 -2.151 RESID 46 (T): CB 69.381 69.381 67.981 1.400 RESID 46 (T): H 8.135 8.135 8.979 -0.844 RESID 47 (T): N 116.109 116.109 112.600 3.509 RESID 47 (T): HA 4.436 4.436 3.903 0.533 RESID 47 (T): CA 61.240 61.240 63.526 -2.286 RESID 47 (T): CB 69.384 69.384 69.427 -0.042 RESID 47 (T): H 8.110 8.110 7.709 0.401 RESID 48 (A): N 127.109 127.109 121.958 5.151 RESID 48 (A): HA 4.668 4.668 4.602 0.066 RESID 48 (A): CA 50.400 50.400 49.006 1.394 RESID 48 (A): CB 17.610 17.610 20.553 -2.943 RESID 48 (A): H 8.303 8.303 8.114 0.189 RESID 52 (Y): HA 4.678 4.678 4.814 -0.136 RESID 52 (Y): CA 58.343 58.343 57.889 0.454 RESID 52 (Y): CB 38.710 38.710 40.636 -1.926 RESID 53 (C): N 119.633 119.633 124.296 -4.663 RESID 53 (C): HA 4.641 4.641 4.277 0.364 RESID 53 (C): CA 57.858 57.858 59.690 -1.831 RESID 53 (C): CB 27.696 27.696 28.916 -1.220 RESID 53 (C): H 8.229 8.229 8.992 -0.763 RESID 54 (V): N 121.265 121.265 121.167 0.098 RESID 54 (V): HA 4.231 4.231 3.785 0.446 RESID 54 (V): CA 62.179 62.179 64.271 -2.092 RESID 54 (V): CB 32.186 32.186 31.802 0.384 RESID 54 (V): H 8.225 8.225 8.522 -0.297 RESID 55 (R): N 123.330 123.330 119.131 4.199 RESID 55 (R): HA 4.491 4.491 4.505 -0.014 RESID 55 (R): CA 55.486 55.486 54.093 1.393 RESID 55 (R): CB 30.492 30.492 32.877 -2.385 RESID 55 (R): H 8.430 8.430 8.009 0.421 RESID 56 (S): N 116.367 116.367 116.645 -0.278 RESID 56 (S): HA 4.518 4.518 4.694 -0.176 RESID 56 (S): CA 57.943 57.943 56.871 1.072 RESID 56 (S): CB 63.619 63.619 64.965 -1.346 RESID 56 (S): H 8.357 8.357 8.590 -0.233 RESID 57 (N): N 120.578 120.578 124.687 -4.109 RESID 57 (N): HA 4.846 4.846 4.555 0.291 RESID 57 (N): CA 52.760 52.760 56.224 -3.464 RESID 57 (N): CB 38.534 38.534 38.398 0.137 RESID 57 (N): H 8.547 8.547 8.847 -0.300 RESID 58 (S): N 115.508 115.508 113.727 1.781 RESID 58 (S): HA 4.505 4.505 4.572 -0.067 RESID 58 (S): CA 58.620 58.620 60.112 -1.492 RESID 58 (S): CB 63.365 63.365 63.755 -0.390 RESID 58 (S): H 8.326 8.326 7.873 0.453 RESID 59 (G): N 110.610 110.610 108.995 1.615 RESID 59 (G): CA 45.230 45.230 44.653 0.577 RESID 59 (G): H 8.469 8.469 7.949 0.520 RESID 60 (I): N 120.062 120.062 118.338 1.724 RESID 60 (I): HA 4.186 4.186 3.405 0.781 RESID 60 (I): CA 62.010 62.010 64.076 -2.066 RESID 60 (I): CB 38.200 38.200 37.899 0.301 RESID 60 (I): H 8.198 8.198 8.233 -0.035 RESID 61 (I): N 120.836 120.836 119.414 1.422 RESID 61 (I): HA 4.177 4.177 3.975 0.202 RESID 61 (I): CA 61.162 61.162 63.879 -2.717 RESID 61 (I): CB 38.117 38.117 37.761 0.356 RESID 61 (I): H 8.046 8.046 8.282 -0.236 RESID 62 (D): N 121.867 121.867 119.069 2.798 RESID 62 (D): HA 4.709 4.709 4.567 0.142 RESID 62 (D): CA 61.247 61.247 55.431 5.816 RESID 62 (D): CB 39.049 39.049 41.031 -1.982 RESID 62 (D): H 8.351 8.351 8.305 0.046 RESID 63 (A): N 123.757 123.757 118.552 5.205 RESID 63 (A): HA 4.341 4.341 4.171 0.170 RESID 63 (A): CA 52.944 52.944 52.925 0.019 RESID 63 (A): CB 18.460 18.460 19.842 -1.382 RESID 63 (A): H 8.255 8.255 7.669 0.586 RESID 64 (G): N 128.656 128.656 106.336 22.320 RESID 64 (G): CA 45.400 45.400 45.707 -0.307 RESID 64 (G): H 8.445 8.445 7.840 0.605 RESID 65 (A): N 122.297 122.297 122.165 0.132 RESID 65 (A): HA 4.436 4.436 3.984 0.452 RESID 65 (A): CA 52.350 52.350 52.671 -0.321 RESID 65 (A): CB 18.880 18.880 17.640 1.240 RESID 65 (A): H 8.028 8.028 8.249 -0.221 RESID 66 (S): N 113.618 113.618 108.962 4.656 RESID 66 (S): HA 4.573 4.573 3.666 0.907 RESID 66 (S): CA 58.234 58.234 59.125 -0.891 RESID 66 (S): CB 63.590 63.590 60.422 3.168 RESID 66 (S): H 8.182 8.182 7.876 0.306 RESID 67 (I): N 120.836 120.836 117.069 3.767 RESID 67 (I): HA 4.272 4.272 3.755 0.517 RESID 67 (I): CA 60.560 60.560 63.201 -2.641 RESID 67 (I): CB 38.370 38.370 37.847 0.523 RESID 67 (I): H 7.965 7.965 8.170 -0.205 RESID 68 (N): N 122.812 122.812 116.742 6.070 RESID 68 (N): HA 4.942 4.942 4.082 0.860 RESID 68 (N): CA 52.260 52.260 55.953 -3.693 RESID 68 (N): CB 38.200 38.200 36.632 1.569 RESID 68 (N): H 8.361 8.361 8.263 0.098 RESID 69 (V): N 120.922 120.922 119.719 1.203 RESID 69 (V): HA 4.013 4.013 3.866 0.147 RESID 69 (V): CA 63.780 63.780 64.680 -0.900 RESID 69 (V): CB 31.586 31.586 31.800 -0.214 RESID 69 (V): H 8.522 8.522 8.222 0.300 RESID 70 (S): N 116.281 116.281 114.982 1.299 RESID 70 (S): HA 4.300 4.300 4.309 -0.009 RESID 70 (S): H 8.426 8.426 7.787 0.639 RESID 71 (V): N 119.763 119.763 117.282 2.481 RESID 71 (V): HA 4.091 4.091 4.036 0.055 RESID 71 (V): H 7.721 7.721 7.751 -0.030 RESID 74 (Q): N 121.437 121.437 119.244 2.193 RESID 74 (Q): HA 4.723 4.723 4.775 -0.052 RESID 74 (Q): H 8.172 8.172 8.022 0.150 RESID 75 (P): HA 4.395 4.395 4.592 -0.197 RESID 75 (P): CA 63.530 63.530 63.178 0.352 RESID 75 (P): CB 31.593 31.593 31.024 0.569 RESID 76 (F): N 115.508 115.508 122.967 -7.459 RESID 76 (F): HA 4.655 4.655 3.954 0.701 RESID 76 (F): CA 57.000 57.000 61.563 -4.563 RESID 76 (F): CB 38.788 38.788 38.154 0.634 RESID 76 (F): H 7.845 7.845 8.299 -0.454 RESID 77 (D): N 118.687 118.687 116.915 1.772 RESID 77 (D): HA 4.746 4.746 4.350 0.396 RESID 77 (D): CA 52.690 52.690 55.440 -2.750 RESID 77 (D): CB 38.449 38.449 40.074 -1.625 RESID 77 (D): H 8.127 8.127 8.548 -0.421 RESID 78 (Y): N 120.320 120.320 118.195 2.125 RESID 78 (Y): HA 4.600 4.600 4.447 0.153 RESID 78 (Y): CA 57.260 57.260 58.819 -1.558 RESID 78 (Y): CB 38.710 38.710 38.471 0.239 RESID 78 (Y): H 7.882 7.882 8.381 -0.499 RESID 79 (D): N 122.898 122.898 121.290 1.608 RESID 79 (D): HA 4.956 4.956 4.360 0.596 RESID 79 (D): CA 50.390 50.390 57.866 -7.476 RESID 79 (D): CB 40.250 40.250 39.476 0.774 RESID 79 (D): H 8.211 8.211 8.609 -0.398 RESID 80 (P): HA 4.397 4.397 4.332 0.065 RESID 80 (P): CA 63.443 63.443 63.955 -0.512 RESID 80 (P): CB 31.500 31.500 30.297 1.203 RESID 81 (N): N 116.711 116.711 118.810 -2.099 RESID 81 (N): HA 4.751 4.751 4.658 0.093 RESID 81 (N): CA 53.198 53.198 53.060 0.138 RESID 81 (N): CB 38.280 38.280 40.197 -1.917 RESID 81 (N): H 8.413 8.413 8.308 0.105 RESID 82 (E): N 120.234 120.234 123.766 -3.532 RESID 82 (E): HA 4.313 4.313 4.113 0.200 RESID 82 (E): CA 56.326 56.326 59.884 -3.558 RESID 82 (E): CB 28.450 28.450 30.034 -1.584 RESID 82 (E): H 7.957 7.957 8.950 -0.993 RESID 83 (K): N 120.836 120.836 118.971 1.865 RESID 83 (K): HA 4.371 4.371 4.255 0.116 RESID 83 (K): CA 56.450 56.450 58.579 -2.129 RESID 83 (K): CB 32.010 32.010 32.342 -0.332 RESID 83 (K): H 8.251 8.251 8.298 -0.047 RESID 84 (S): N 115.078 115.078 113.180 1.898 RESID 84 (S): HA 4.477 4.477 4.299 0.178 RESID 84 (S): CA 58.256 58.256 60.062 -1.806 RESID 84 (S): CB 63.230 63.230 63.510 -0.280 RESID 84 (S): H 8.143 8.143 8.030 0.113 RESID 85 (K): N 122.125 122.125 119.701 2.424 RESID 85 (K): HA 4.341 4.341 4.207 0.134 RESID 85 (K): CA 56.164 56.164 57.680 -1.516 RESID 85 (K): CB 32.270 32.270 32.809 -0.539 RESID 85 (K): H 8.155 8.155 8.160 -0.005 RESID 86 (H): N 118.172 118.172 114.989 3.183 RESID 86 (H): HA 4.737 4.737 4.271 0.466 RESID 86 (H): CA 54.970 54.970 56.847 -1.877 RESID 86 (H): CB 28.530 28.530 28.855 -0.325 RESID 86 (H): H 8.341 8.341 8.414 -0.073 RESID 87 (K): N 122.125 122.125 120.873 1.252 RESID 87 (K): HA 4.338 4.338 4.508 -0.170 RESID 87 (K): CA 56.503 56.503 54.135 2.368 RESID 87 (K): CB 32.690 32.690 34.332 -1.642 RESID 87 (K): H 8.334 8.334 8.200 0.134 RESID 88 (F): N 120.578 120.578 121.098 -0.520 RESID 88 (F): HA 4.696 4.696 4.482 0.214 RESID 88 (F): CA 57.682 57.682 60.794 -3.112 RESID 88 (F): CB 39.040 39.040 39.321 -0.280 RESID 88 (F): H 8.411 8.411 8.765 -0.354 RESID 89 (M): N 121.867 121.867 117.386 4.481 RESID 89 (M): HA 4.527 4.527 4.144 0.383 RESID 89 (M): CA 55.394 55.394 57.921 -2.527 RESID 89 (M): CB 32.600 32.600 32.784 -0.184 RESID 89 (M): H 8.343 8.343 8.079 0.264 RESID 90 (V): N 120.148 120.148 118.436 1.712 RESID 90 (V): HA 4.026 4.026 3.814 0.212 RESID 90 (V): CA 63.535 63.535 64.475 -0.940 RESID 90 (V): CB 31.840 31.840 31.234 0.606 RESID 90 (V): H 8.245 8.245 8.056 0.189 RESID 91 (Q): N 120.234 120.234 119.638 0.596 RESID 91 (Q): HA 4.272 4.272 3.948 0.324 RESID 91 (Q): CA 57.000 57.000 58.388 -1.388 RESID 91 (Q): CB 28.450 28.450 28.023 0.426 RESID 91 (Q): H 8.598 8.598 7.903 0.695 RESID 92 (S): N 114.305 114.305 113.421 0.884 RESID 92 (S): HA 4.465 4.465 4.319 0.146 RESID 92 (S): CA 58.960 58.960 60.213 -1.253 RESID 92 (S): CB 63.196 63.196 63.119 0.077 RESID 92 (S): H 8.051 8.051 7.732 0.319 RESID 93 (M): N 120.148 120.148 120.245 -0.097 RESID 93 (M): HA 4.341 4.341 4.200 0.141 RESID 93 (M): CA 56.157 56.157 57.969 -1.812 RESID 93 (M): CB 32.680 32.680 32.990 -0.310 RESID 93 (M): H 8.031 8.031 7.775 0.256 RESID 94 (F): N 116.281 116.281 118.324 -2.043 RESID 94 (F): HA 4.778 4.778 4.123 0.655 RESID 94 (F): CA 56.418 56.418 59.605 -3.187 RESID 94 (F): CB 39.550 39.550 39.452 0.098 RESID 94 (F): H 7.758 7.758 8.160 -0.402 RESID 95 (A): N 124.703 124.703 119.166 5.537 RESID 95 (A): HA 4.715 4.715 3.860 0.855 RESID 95 (A): CA 50.063 50.063 51.771 -1.708 RESID 95 (A): CB 18.030 18.030 17.530 0.500 RESID 95 (A): H 8.110 8.110 7.168 0.942 RESID 96 (P): HA 4.600 4.600 4.258 0.342 RESID 96 (P): CA 63.443 63.443 63.590 -0.147 RESID 96 (P): CB 31.330 31.330 30.553 0.777 RESID 97 (T): N 111.126 111.126 111.224 -0.098 RESID 97 (T): HA 4.385 4.385 3.935 0.450 RESID 97 (T): CA 62.010 62.010 64.339 -2.329 RESID 97 (T): CB 68.957 68.957 68.574 0.383 RESID 97 (T): H 8.033 8.033 8.440 -0.407 RESID 98 (D): N 120.836 120.836 118.636 2.200 RESID 98 (D): HA 4.821 4.821 4.400 0.421 RESID 98 (D): CA 53.790 53.790 56.288 -2.498 RESID 98 (D): CB 38.710 38.710 39.463 -0.753 RESID 98 (D): H 8.306 8.306 8.514 -0.208 RESID 99 (T): N 113.703 113.703 113.570 0.133 RESID 99 (T): HA 4.259 4.259 3.943 0.316 RESID 99 (T): CA 63.450 63.450 65.311 -1.861 RESID 99 (T): CB 68.450 68.450 67.822 0.628 RESID 99 (T): H 8.224 8.224 7.570 0.654 RESID 100 (S): N 117.828 117.828 117.550 0.278 RESID 100 (S): HA 4.444 4.444 4.247 0.197 RESID 100 (S): CA 59.960 59.960 61.299 -1.339 RESID 100 (S): CB 62.680 62.680 62.727 -0.047 RESID 100 (S): H 8.345 8.345 7.782 0.563 RESID 101 (D): N 121.609 121.609 122.716 -1.107 RESID 101 (D): HA 4.715 4.715 4.446 0.269 RESID 101 (D): CA 54.880 54.880 56.642 -1.762 RESID 101 (D): CB 38.195 38.195 40.901 -2.706 RESID 101 (D): H 8.395 8.395 7.455 0.940 RESID 102 (M): N 118.859 118.859 118.771 0.088 RESID 102 (M): HA 4.313 4.313 3.986 0.327 RESID 102 (M): CA 57.680 57.680 59.866 -2.186 RESID 102 (M): CB 32.020 32.020 32.489 -0.469 RESID 102 (M): H 8.248 8.248 7.960 0.288 RESID 103 (E): N 118.086 118.086 118.021 0.065 RESID 103 (E): HA 4.150 4.150 4.134 0.016 RESID 103 (E): CA 58.359 58.359 58.759 -0.400 RESID 103 (E): CB 27.519 27.519 29.814 -2.295 RESID 103 (E): H 8.282 8.282 8.073 0.209 RESID 104 (A): N 121.093 121.093 122.249 -1.156 RESID 104 (A): HA 4.231 4.231 4.195 0.036 RESID 104 (A): CA 54.215 54.215 54.510 -0.295 RESID 104 (A): CB 17.868 17.868 18.270 -0.402 RESID 104 (A): H 7.903 7.903 7.533 0.370 RESID 105 (V): N 116.969 116.969 119.461 -2.492 RESID 105 (V): HA 3.880 3.880 3.851 0.029 RESID 105 (V): CA 64.970 64.970 66.511 -1.541 RESID 105 (V): CB 31.085 31.085 31.770 -0.685 RESID 105 (V): H 7.760 7.760 8.540 -0.780 RESID 106 (W): N 119.633 119.633 117.994 1.639 RESID 106 (W): HA 4.546 4.546 4.504 0.042 RESID 106 (W): CA 58.960 58.960 59.242 -0.282 RESID 106 (W): CB 29.306 29.306 29.216 0.090 RESID 106 (W): H 7.970 7.970 7.934 0.036 RESID 107 (K): N 115.938 115.938 117.424 -1.486 RESID 107 (K): HA 4.044 4.044 4.287 -0.243 RESID 107 (K): CA 58.020 58.020 58.492 -0.472 RESID 107 (K): CB 32.179 32.179 33.009 -0.830 RESID 107 (K): H 7.954 7.954 7.435 0.519 RESID 108 (E): N 116.195 116.195 116.010 0.185 RESID 108 (E): HA 4.397 4.397 4.427 -0.030 RESID 108 (E): CA 55.570 55.570 55.853 -0.283 RESID 108 (E): CB 28.459 28.459 30.561 -2.103 RESID 108 (E): H 7.739 7.739 8.409 -0.670 RESID 109 (A): N 122.554 122.554 122.162 0.392 RESID 109 (A): HA 4.300 4.300 3.969 0.331 RESID 109 (A): CA 52.259 52.259 52.590 -0.331 RESID 109 (A): CB 18.751 18.751 17.745 1.006 RESID 109 (A): H 7.820 7.820 7.612 0.208 RESID 110 (K): N 118.430 118.430 120.524 -2.094 RESID 110 (K): HA 4.559 4.559 3.927 0.632 RESID 110 (K): CA 53.876 53.876 60.743 -6.867 RESID 110 (K): CB 31.678 31.678 30.806 0.872 RESID 110 (K): H 7.953 7.953 8.802 -0.849 RESID 111 (P): HA 4.292 4.292 4.171 0.121 RESID 111 (P): CA 64.121 64.121 66.149 -2.028 RESID 111 (P): CB 31.332 31.332 31.344 -0.012 RESID 112 (E): N 117.313 117.313 116.590 0.723 RESID 112 (E): HA 4.177 4.177 4.095 0.082 RESID 112 (E): CA 57.597 57.597 58.906 -1.309 RESID 112 (E): CB 27.950 27.950 29.360 -1.410 RESID 112 (E): H 8.883 8.883 7.667 1.216 RESID 113 (D): N 118.516 118.516 120.883 -2.367 RESID 113 (D): HA 4.668 4.668 4.390 0.278 RESID 113 (D): CA 53.950 53.950 57.275 -3.325 RESID 113 (D): CB 38.957 38.957 40.877 -1.920 RESID 113 (D): H 8.136 8.136 7.485 0.651 RESID 114 (L): N 119.719 119.719 120.829 -1.110 RESID 114 (L): HA 4.288 4.288 4.007 0.281 RESID 114 (L): CA 56.079 56.079 58.230 -2.151 RESID 114 (L): CB 41.591 41.591 41.983 -0.392 RESID 114 (L): H 8.006 8.006 8.673 -0.667 RESID 115 (M): N 116.625 116.625 117.679 -1.054 RESID 115 (M): HA 4.385 4.385 4.006 0.379 RESID 115 (M): CA 56.410 56.410 59.813 -3.403 RESID 115 (M): CB 31.848 31.848 32.128 -0.280 RESID 115 (M): H 8.063 8.063 7.507 0.556 RESID 116 (D): N 118.258 118.258 119.187 -0.929 RESID 116 (D): HA 4.762 4.762 4.461 0.301 RESID 116 (D): CA 58.450 58.450 57.407 1.043 RESID 116 (D): CB 38.880 38.880 40.272 -1.391 RESID 116 (D): H 8.063 8.063 7.835 0.228 RESID 117 (S): N 112.500 112.500 117.848 -5.348 RESID 117 (S): HA 4.218 4.218 4.034 0.184 RESID 117 (S): CA 63.110 63.110 62.259 0.851 RESID 117 (S): CB 68.788 68.788 63.102 5.686 RESID 117 (S): H 8.225 8.225 8.525 -0.300 RESID 118 (K): N 122.382 122.382 121.875 0.507 RESID 118 (K): HA 4.350 4.350 4.034 0.316 RESID 118 (K): CA 58.197 58.197 59.247 -1.050 RESID 118 (K): CB 31.840 31.840 32.520 -0.680 RESID 118 (K): H 8.738 8.738 7.868 0.870 RESID 119 (L): N 117.828 117.828 120.997 -3.169 RESID 119 (L): HA 4.186 4.186 4.070 0.116 RESID 119 (L): CA 56.834 56.834 58.408 -1.574 RESID 119 (L): CB 41.070 41.070 42.085 -1.015 RESID 119 (L): H 8.223 8.223 7.721 0.502 RESID 120 (R): N 119.031 119.031 118.806 0.225 RESID 120 (R): HA 4.091 4.091 4.075 0.016 RESID 120 (R): CA 59.546 59.546 58.967 0.579 RESID 120 (R): CB 29.120 29.120 29.178 -0.058 RESID 120 (R): H 8.099 8.099 8.899 -0.800 RESID 121 (C): N 116.539 116.539 118.175 -1.636 RESID 121 (C): HA 4.395 4.395 4.186 0.209 RESID 121 (C): CA 61.417 61.417 64.218 -2.801 RESID 121 (C): CB 26.250 26.250 27.207 -0.957 RESID 121 (C): H 7.970 7.970 7.955 0.015 RESID 122 (V): N 119.891 119.891 120.522 -0.631 RESID 122 (V): HA 3.762 3.762 3.827 -0.065 RESID 122 (V): CA 65.900 65.900 65.913 -0.013 RESID 122 (V): CB 30.910 30.910 32.015 -1.105 RESID 122 (V): H 7.809 7.809 7.763 0.046 RESID 123 (F): N 119.203 119.203 119.820 -0.617 RESID 123 (F): HA 4.293 4.293 4.098 0.195 RESID 123 (F): CA 60.993 60.993 62.005 -1.012 RESID 123 (F): CB 38.202 38.202 39.408 -1.206 RESID 123 (F): H 8.104 8.104 8.748 -0.644 RESID 124 (E): N 117.570 117.570 118.933 -1.363 RESID 124 (E): HA 4.054 4.054 4.303 -0.249 RESID 124 (E): CA 58.620 58.620 57.817 0.803 RESID 124 (E): CB 27.950 27.950 30.481 -2.531 RESID 124 (E): H 8.394 8.394 7.871 0.523 N HA C CA CB H RESID 3 (K): -6.263 0.170 ----- 0.387 -0.602 0.022 RESID 4 (V): -8.894 0.380 ----- -1.945 -0.473 -0.378 RESID 5 (E): -0.129 0.325 ----- -1.968 -1.382 -0.202 RESID 6 (Q): 2.054 0.157 ----- -0.833 -0.595 -0.167 RESID 7 (V): 1.013 0.052 ----- -0.472 -0.207 -0.363 RESID 8 (L): -0.921 0.369 ----- -2.208 -0.926 0.149 RESID 9 (S): 4.908 0.554 ----- -1.343 1.524 0.005 RESID 10 (L): 3.898 0.271 ----- -1.288 0.159 -0.074 RESID 11 (E): 0.647 -0.152 ----- -4.718 -0.949 -0.296 RESID 12 (P): ----- -0.101 ----- 1.408 -1.188 ----- RESID 13 (Q): -3.512 0.387 ----- -0.706 -0.800 0.138 RESID 14 (H): 1.118 0.450 ----- -1.720 -0.772 0.285 RESID 15 (E): -2.652 -0.064 ----- -0.114 -2.266 -0.129 RESID 16 (L): 1.454 -0.070 ----- -1.128 -1.256 0.397 RESID 17 (K): 3.344 -0.024 ----- -0.755 0.171 0.061 RESID 18 (F): -0.471 0.074 ----- -0.358 -0.530 0.281 RESID 19 (R): -1.746 0.334 ----- -1.784 -0.342 0.116 RESID 20 (G): -0.366 ----- ----- -0.539 ----- -0.590 RESID 21 (P): ----- 0.429 ----- -1.332 -0.092 ----- RESID 22 (F): 1.793 0.111 ----- -2.801 0.903 0.423 RESID 23 (T): 0.651 0.235 ----- -1.983 0.247 0.191 RESID 24 (D): -1.302 0.027 ----- -2.443 -1.927 -0.370 RESID 25 (V): 1.050 0.223 ----- -2.086 -0.070 0.247 RESID 26 (V): 2.021 0.216 ----- -3.154 0.478 0.262 RESID 27 (T): -1.985 0.400 ----- -4.185 0.240 -0.028 RESID 28 (T): -4.980 0.338 ----- -3.363 -0.057 0.549 RESID 29 (N): -1.881 -0.163 ----- 1.453 -10.742 -0.134 RESID 30 (L): -0.499 0.481 ----- -3.731 -3.073 -0.342 RESID 31 (K): 2.370 0.066 ----- 0.092 -1.254 0.113 RESID 32 (L): 1.066 0.405 ----- -0.756 1.433 0.910 RESID 33 (G): 1.379 ----- ----- -0.918 ----- 0.466 RESID 34 (N): -0.926 0.295 ----- -4.218 0.431 0.017 RESID 35 (P): ----- -0.202 ----- 1.204 1.073 ----- RESID 36 (T): -3.661 -0.043 ----- 0.307 -0.815 0.556 RESID 37 (D): 0.219 0.381 ----- -2.310 -1.625 -0.031 RESID 38 (R): -1.301 0.460 ----- -0.779 0.883 -0.519 RESID 39 (N): 1.699 -0.187 ----- 0.561 -3.576 0.336 RESID 40 (V): -1.310 0.059 ----- -1.046 2.438 -0.681 RESID 41 (C): -1.555 -0.088 ----- -0.109 -2.100 -0.418 RESID 42 (F): 5.357 0.230 ----- -0.519 -0.720 0.109 RESID 43 (K): 3.617 0.323 ----- -1.806 0.887 -0.161 RESID 44 (V): 5.840 0.474 ----- -2.056 0.906 -0.294 RESID 45 (K): 5.203 0.447 ----- -0.878 0.399 1.142 RESID 46 (T): -0.605 0.566 ----- -2.151 1.400 -0.844 RESID 47 (T): 3.509 0.533 ----- -2.286 -0.042 0.401 RESID 48 (A): 5.151 0.066 ----- 1.394 -2.943 0.189 RESID 52 (Y): ----- -0.136 ----- 0.454 -1.926 ----- RESID 53 (C): -4.663 0.364 ----- -1.831 -1.220 -0.763 RESID 54 (V): 0.098 0.446 ----- -2.092 0.384 -0.297 RESID 55 (R): 4.199 -0.014 ----- 1.393 -2.385 0.421 RESID 56 (S): -0.278 -0.176 ----- 1.072 -1.346 -0.233 RESID 57 (N): -4.109 0.291 ----- -3.464 0.137 -0.300 RESID 58 (S): 1.781 -0.067 ----- -1.492 -0.390 0.453 RESID 59 (G): 1.615 ----- ----- 0.577 ----- 0.520 RESID 60 (I): 1.724 0.781 ----- -2.066 0.301 -0.035 RESID 61 (I): 1.422 0.202 ----- -2.717 0.356 -0.236 RESID 62 (D): 2.798 0.142 ----- 5.816 -1.982 0.046 RESID 63 (A): 5.205 0.170 ----- 0.019 -1.382 0.586 RESID 64 (G): 22.320 ----- ----- -0.307 ----- 0.605 RESID 65 (A): 0.132 0.452 ----- -0.321 1.240 -0.221 RESID 66 (S): 4.656 0.907 ----- -0.891 3.168 0.306 RESID 67 (I): 3.767 0.517 ----- -2.641 0.523 -0.205 RESID 68 (N): 6.070 0.860 ----- -3.693 1.569 0.098 RESID 69 (V): 1.203 0.147 ----- -0.900 -0.214 0.300 RESID 70 (S): 1.299 -0.009 ----- ----- ----- 0.639 RESID 71 (V): 2.481 0.055 ----- ----- ----- -0.030 RESID 74 (Q): 2.193 -0.052 ----- ----- ----- 0.150 RESID 75 (P): ----- -0.197 ----- 0.352 0.569 ----- RESID 76 (F): -7.459 0.701 ----- -4.563 0.634 -0.454 RESID 77 (D): 1.772 0.396 ----- -2.750 -1.625 -0.421 RESID 78 (Y): 2.125 0.153 ----- -1.558 0.239 -0.499 RESID 79 (D): 1.608 0.596 ----- -7.476 0.774 -0.398 RESID 80 (P): ----- 0.065 ----- -0.512 1.203 ----- RESID 81 (N): -2.099 0.093 ----- 0.138 -1.917 0.105 RESID 82 (E): -3.532 0.200 ----- -3.558 -1.584 -0.993 RESID 83 (K): 1.865 0.116 ----- -2.129 -0.332 -0.047 RESID 84 (S): 1.898 0.178 ----- -1.806 -0.280 0.113 RESID 85 (K): 2.424 0.134 ----- -1.516 -0.539 -0.005 RESID 86 (H): 3.183 0.466 ----- -1.877 -0.325 -0.073 RESID 87 (K): 1.252 -0.170 ----- 2.368 -1.642 0.134 RESID 88 (F): -0.520 0.214 ----- -3.112 -0.280 -0.354 RESID 89 (M): 4.481 0.383 ----- -2.527 -0.184 0.264 RESID 90 (V): 1.712 0.212 ----- -0.940 0.606 0.189 RESID 91 (Q): 0.596 0.324 ----- -1.388 0.426 0.695 RESID 92 (S): 0.884 0.146 ----- -1.253 0.077 0.319 RESID 93 (M): -0.097 0.141 ----- -1.812 -0.310 0.256 RESID 94 (F): -2.043 0.655 ----- -3.187 0.098 -0.402 RESID 95 (A): 5.537 0.855 ----- -1.708 0.500 0.942 RESID 96 (P): ----- 0.342 ----- -0.147 0.777 ----- RESID 97 (T): -0.098 0.450 ----- -2.329 0.383 -0.407 RESID 98 (D): 2.200 0.421 ----- -2.498 -0.753 -0.208 RESID 99 (T): 0.133 0.316 ----- -1.861 0.628 0.654 RESID 100 (S): 0.278 0.197 ----- -1.339 -0.047 0.563 RESID 101 (D): -1.107 0.269 ----- -1.762 -2.706 0.940 RESID 102 (M): 0.088 0.327 ----- -2.186 -0.469 0.288 RESID 103 (E): 0.065 0.016 ----- -0.400 -2.295 0.209 RESID 104 (A): -1.156 0.036 ----- -0.295 -0.402 0.370 RESID 105 (V): -2.492 0.029 ----- -1.541 -0.685 -0.780 RESID 106 (W): 1.639 0.042 ----- -0.282 0.090 0.036 RESID 107 (K): -1.486 -0.243 ----- -0.472 -0.830 0.519 RESID 108 (E): 0.185 -0.030 ----- -0.283 -2.103 -0.670 RESID 109 (A): 0.392 0.331 ----- -0.331 1.006 0.208 RESID 110 (K): -2.094 0.632 ----- -6.867 0.872 -0.849 RESID 111 (P): ----- 0.121 ----- -2.028 -0.012 ----- RESID 112 (E): 0.723 0.082 ----- -1.309 -1.410 1.216 RESID 113 (D): -2.367 0.278 ----- -3.325 -1.920 0.651 RESID 114 (L): -1.110 0.281 ----- -2.151 -0.392 -0.667 RESID 115 (M): -1.054 0.379 ----- -3.403 -0.280 0.556 RESID 116 (D): -0.929 0.301 ----- 1.043 -1.391 0.228 RESID 117 (S): -5.348 0.184 ----- 0.851 5.686 -0.300 RESID 118 (K): 0.507 0.316 ----- -1.050 -0.680 0.870 RESID 119 (L): -3.169 0.116 ----- -1.574 -1.015 0.502 RESID 120 (R): 0.225 0.016 ----- 0.579 -0.058 -0.800 RESID 121 (C): -1.636 0.209 ----- -2.801 -0.957 0.015 RESID 122 (V): -0.631 -0.065 ----- -0.013 -1.105 0.046 RESID 123 (F): -0.617 0.195 ----- -1.012 -1.206 -0.644 RESID 124 (E): -1.363 -0.249 ----- 0.803 -2.531 0.523 DATA CS_STAT_INFO N RMS: 3.520 ppm Count: 110 Average Difference: -0.595 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 119 Average Difference: -0.224 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.188 ppm Count: 115 Average Difference: 1.314 +/- 1.758 ppm DATA CS_STAT_INFO CB RMS: 1.685 ppm Count: 111 Average Difference: 0.445 +/- 1.633 ppm DATA CS_STAT_INFO HN RMS: 0.460 ppm Count: 110 Average Difference: -0.057 +/- 0.459 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 124.489 3.479 RESID 2 (A): HA 4.491 4.491 4.157 0.334 RESID 2 (A): CA 52.320 52.320 53.236 -0.916 RESID 2 (A): CB 18.810 18.810 19.144 -0.334 RESID 2 (A): H 8.793 8.793 8.297 0.496 RESID 3 (K): N 120.234 120.234 120.450 -0.216 RESID 3 (K): HA 4.395 4.395 4.336 0.059 RESID 3 (K): CA 56.913 56.913 56.002 0.911 RESID 3 (K): CB 32.120 32.120 31.233 0.887 RESID 3 (K): H 8.623 8.623 8.317 0.306 RESID 4 (V): N 119.633 119.633 123.124 -3.491 RESID 4 (V): HA 3.893 3.893 3.994 -0.101 RESID 4 (V): CA 64.480 64.480 64.713 -0.233 RESID 4 (V): CB 31.270 31.270 31.937 -0.667 RESID 4 (V): H 8.468 8.468 8.321 0.147 RESID 5 (E): N 119.289 119.289 120.677 -1.388 RESID 5 (E): HA 4.425 4.425 3.930 0.495 RESID 5 (E): CA 57.770 57.770 59.977 -2.207 RESID 5 (E): CB 27.920 27.920 28.809 -0.889 RESID 5 (E): H 8.314 8.314 8.674 -0.360 RESID 6 (Q): N 119.030 119.030 116.276 2.754 RESID 6 (Q): HA 4.292 4.292 4.158 0.134 RESID 6 (Q): CA 57.435 57.435 58.493 -1.058 RESID 6 (Q): CB 28.374 28.374 28.749 -0.375 RESID 6 (Q): H 8.097 8.097 8.414 -0.317 RESID 7 (V): N 118.687 118.687 116.963 1.724 RESID 7 (V): HA 3.986 3.986 4.050 -0.064 RESID 7 (V): CA 63.619 63.619 63.069 0.549 RESID 7 (V): CB 31.678 31.678 31.807 -0.129 RESID 7 (V): H 7.974 7.974 7.744 0.230 RESID 8 (L): N 120.406 120.406 119.249 1.157 RESID 8 (L): HA 4.352 4.352 4.100 0.252 RESID 8 (L): CA 55.480 55.480 57.006 -1.526 RESID 8 (L): CB 41.400 41.400 42.260 -0.860 RESID 8 (L): H 8.039 8.039 8.262 -0.223 RESID 9 (S): N 114.418 114.418 110.309 4.109 RESID 9 (S): HA 4.501 4.501 3.939 0.562 RESID 9 (S): CA 58.510 58.510 58.887 -0.377 RESID 9 (S): CB 63.210 63.210 60.906 2.304 RESID 9 (S): H 7.974 7.974 7.969 0.005 RESID 10 (L): N 122.211 122.211 118.418 3.793 RESID 10 (L): HA 4.444 4.444 4.333 0.111 RESID 10 (L): CA 54.650 54.650 56.981 -2.331 RESID 10 (L): CB 42.170 42.170 41.932 0.238 RESID 10 (L): H 7.946 7.946 7.979 -0.033 RESID 11 (E): N 119.398 119.398 119.110 0.288 RESID 11 (E): HA 4.055 4.055 4.360 -0.305 RESID 11 (E): CA 54.010 54.010 58.021 -4.011 RESID 11 (E): CB 27.950 27.950 28.476 -0.526 RESID 11 (E): H 8.077 8.077 8.380 -0.303 RESID 12 (P): HA 4.485 4.485 4.512 -0.027 RESID 12 (P): CA 63.535 63.535 62.012 1.523 RESID 12 (P): CB 31.332 31.332 31.257 0.075 RESID 13 (Q): N 118.344 118.344 120.157 -1.813 RESID 13 (Q): HA 4.280 4.280 4.279 0.001 RESID 13 (Q): CA 56.209 56.209 56.832 -0.623 RESID 13 (Q): CB 28.230 28.230 29.204 -0.974 RESID 13 (Q): H 8.675 8.675 8.221 0.454 RESID 14 (H): N 117.141 117.141 115.753 1.388 RESID 14 (H): HA 4.785 4.785 4.400 0.385 RESID 14 (H): CA 54.993 54.993 56.502 -1.509 RESID 14 (H): CB 28.608 28.608 28.606 0.002 RESID 14 (H): H 8.284 8.284 7.988 0.296 RESID 15 (E): N 119.547 119.547 123.810 -4.263 RESID 15 (E): HA 4.421 4.421 4.640 -0.219 RESID 15 (E): CA 55.900 55.900 55.715 0.185 RESID 15 (E): CB 28.797 28.797 29.425 -0.628 RESID 15 (E): H 8.344 8.344 8.783 -0.439 RESID 16 (L): N 122.211 122.211 119.647 2.564 RESID 16 (L): HA 4.421 4.421 4.692 -0.271 RESID 16 (L): CA 54.720 54.720 55.326 -0.606 RESID 16 (L): CB 41.845 41.845 42.931 -1.086 RESID 16 (L): H 8.258 8.258 7.879 0.379 RESID 17 (K): N 121.008 121.008 119.391 1.617 RESID 17 (K): HA 4.409 4.409 4.272 0.137 RESID 17 (K): CA 55.570 55.570 56.290 -0.720 RESID 17 (K): CB 32.525 32.525 34.838 -2.313 RESID 17 (K): H 8.092 8.092 8.644 -0.552 RESID 18 (F): N 119.805 119.805 112.698 7.107 RESID 18 (F): HA 4.737 4.737 4.617 0.120 RESID 18 (F): CA 57.265 57.265 55.165 2.100 RESID 18 (F): CB 39.388 39.388 39.346 0.042 RESID 18 (F): H 8.183 8.183 7.374 0.809 RESID 19 (R): N 121.010 121.010 122.240 -1.230 RESID 19 (R): HA 4.456 4.456 4.248 0.208 RESID 19 (R): CA 55.810 55.810 57.767 -1.957 RESID 19 (R): CB 30.613 30.613 30.975 -0.362 RESID 19 (R): H 8.283 8.283 8.910 -0.627 RESID 20 (G): N 109.321 109.321 112.179 -2.858 RESID 20 (G): CA 44.890 44.890 45.461 -0.571 RESID 20 (G): H 8.204 8.204 8.861 -0.657 RESID 21 (P): HA 4.544 4.544 4.300 0.244 RESID 21 (P): CA 63.530 63.530 64.726 -1.196 RESID 21 (P): CB 31.254 31.254 31.873 -0.619 RESID 22 (F): N 118.773 118.773 118.609 0.164 RESID 22 (F): HA 4.538 4.538 4.343 0.195 RESID 22 (F): CA 58.960 58.960 61.040 -2.080 RESID 22 (F): CB 38.618 38.618 39.202 -0.584 RESID 22 (F): H 8.505 8.505 8.166 0.339 RESID 23 (T): N 112.672 112.672 112.740 -0.068 RESID 23 (T): HA 4.338 4.338 3.841 0.497 RESID 23 (T): CA 63.953 63.953 65.382 -1.429 RESID 23 (T): CB 68.510 68.510 68.558 -0.049 RESID 23 (T): H 8.150 8.150 7.787 0.363 RESID 24 (D): N 121.093 121.093 121.844 -0.751 RESID 24 (D): HA 4.668 4.668 4.489 0.179 RESID 24 (D): CA 54.893 54.893 57.412 -2.519 RESID 24 (D): CB 38.880 38.880 41.465 -2.585 RESID 24 (D): H 8.238 8.238 8.202 0.036 RESID 25 (V): N 119.289 119.289 116.526 2.763 RESID 25 (V): HA 4.044 4.044 3.828 0.216 RESID 25 (V): CA 63.830 63.830 65.802 -1.972 RESID 25 (V): CB 31.640 31.640 31.605 0.035 RESID 25 (V): H 7.900 7.900 7.515 0.385 RESID 26 (V): N 119.547 119.547 117.093 2.454 RESID 26 (V): HA 4.016 4.016 3.508 0.508 RESID 26 (V): CA 63.230 63.230 66.245 -3.015 RESID 26 (V): CB 31.030 31.030 30.839 0.191 RESID 26 (V): H 7.903 7.903 7.451 0.452 RESID 27 (T): N 115.078 115.078 116.260 -1.182 RESID 27 (T): HA 4.409 4.409 3.960 0.449 RESID 27 (T): CA 63.564 63.564 66.621 -3.057 RESID 27 (T): CB 68.770 68.770 68.385 0.385 RESID 27 (T): H 8.012 8.012 7.723 0.289 RESID 28 (T): N 113.016 113.016 117.754 -4.738 RESID 28 (T): HA 4.409 4.409 4.028 0.381 RESID 28 (T): CA 63.564 63.564 66.366 -2.802 RESID 28 (T): CB 68.770 68.770 68.558 0.212 RESID 28 (T): H 8.191 8.191 7.479 0.712 RESID 29 (N): N 117.740 117.740 120.357 -2.617 RESID 29 (N): HA 4.421 4.421 4.369 0.052 RESID 29 (N): CA 57.770 57.770 56.400 1.371 RESID 29 (N): CB 27.858 27.858 38.492 -10.634 RESID 29 (N): H 8.335 8.335 8.590 -0.255 RESID 30 (L): N 118.687 118.687 120.293 -1.606 RESID 30 (L): HA 4.669 4.669 4.111 0.558 RESID 30 (L): CA 54.469 54.469 57.792 -3.323 RESID 30 (L): CB 38.620 38.620 41.889 -3.269 RESID 30 (L): H 8.140 8.140 8.168 -0.028 RESID 31 (K): N 119.719 119.719 119.468 0.251 RESID 31 (K): HA 4.411 4.411 4.369 0.042 RESID 31 (K): CA 55.655 55.655 54.360 1.295 RESID 31 (K): CB 31.670 31.670 30.837 0.833 RESID 31 (K): H 8.011 8.011 7.626 0.385 RESID 32 (L): N 121.093 121.093 124.379 -3.286 RESID 32 (L): HA 4.414 4.414 4.146 0.268 RESID 32 (L): CA 54.505 54.505 55.202 -0.697 RESID 32 (L): CB 42.180 42.180 39.869 2.311 RESID 32 (L): H 8.147 8.147 7.674 0.473 RESID 33 (G): N 107.946 107.946 109.163 -1.217 RESID 33 (G): CA 44.550 44.550 45.438 -0.888 RESID 33 (G): H 8.313 8.313 8.149 0.164 RESID 34 (N): N 119.031 119.031 121.121 -2.090 RESID 34 (N): HA 5.051 5.051 5.024 0.027 RESID 34 (N): CA 50.780 50.780 51.288 -0.508 RESID 34 (N): CB 38.530 38.530 39.360 -0.830 RESID 34 (N): H 8.354 8.354 8.403 -0.049 RESID 35 (P): HA 4.546 4.546 4.666 -0.120 RESID 35 (P): CA 63.530 63.530 63.100 0.430 RESID 35 (P): CB 31.417 31.417 32.231 -0.814 RESID 36 (T): N 111.899 111.899 111.412 0.487 RESID 36 (T): HA 4.362 4.362 4.368 -0.006 RESID 36 (T): CA 62.010 62.010 61.687 0.323 RESID 36 (T): CB 69.040 69.040 69.873 -0.833 RESID 36 (T): H 8.135 8.135 7.927 0.208 RESID 37 (D): N 121.265 121.265 119.186 2.079 RESID 37 (D): HA 4.738 4.738 4.394 0.344 RESID 37 (D): CA 53.530 53.530 55.549 -2.019 RESID 37 (D): CB 39.380 39.380 40.181 -0.801 RESID 37 (D): H 8.170 8.170 8.628 -0.458 RESID 38 (R): N 120.320 120.320 117.422 2.898 RESID 38 (R): HA 4.350 4.350 4.366 -0.016 RESID 38 (R): CA 55.994 55.994 57.190 -1.196 RESID 38 (R): CB 30.060 30.060 31.430 -1.371 RESID 38 (R): H 8.190 8.190 8.122 0.068 RESID 39 (N): N 118.859 118.859 116.543 2.316 RESID 39 (N): HA 4.785 4.785 4.990 -0.205 RESID 39 (N): CA 53.114 53.114 51.585 1.529 RESID 39 (N): CB 38.370 38.370 41.073 -2.703 RESID 39 (N): H 8.417 8.417 7.953 0.464 RESID 40 (V): N 119.416 119.416 116.570 2.846 RESID 40 (V): HA 4.177 4.177 4.090 0.087 RESID 40 (V): CA 62.433 62.433 62.856 -0.423 RESID 40 (V): CB 32.100 32.100 32.693 -0.593 RESID 40 (V): H 8.037 8.037 8.219 -0.182 RESID 41 (C): N 121.046 121.046 117.665 3.381 RESID 41 (C): HA 4.500 4.500 4.330 0.170 RESID 41 (C): CA 58.621 58.621 58.989 -0.368 RESID 41 (C): CB 27.181 27.181 30.521 -3.340 RESID 41 (C): H 8.275 8.275 8.172 0.103 RESID 42 (F): N 121.523 121.523 120.481 1.042 RESID 42 (F): HA 4.716 4.716 4.738 -0.022 RESID 42 (F): CA 57.689 57.689 58.026 -0.337 RESID 42 (F): CB 39.134 39.134 39.744 -0.610 RESID 42 (F): H 8.255 8.255 7.617 0.638 RESID 43 (K): N 121.953 121.953 121.092 0.861 RESID 43 (K): HA 4.424 4.424 4.685 -0.261 RESID 43 (K): CA 55.994 55.994 55.396 0.598 RESID 43 (K): CB 32.779 32.779 34.059 -1.280 RESID 43 (K): H 8.177 8.177 7.249 0.928 RESID 44 (V): N 120.578 120.578 124.240 -3.662 RESID 44 (V): HA 4.177 4.177 3.459 0.718 RESID 44 (V): CA 62.264 62.264 66.008 -3.744 RESID 44 (V): CB 32.186 32.186 31.974 0.211 RESID 44 (V): H 8.118 8.118 8.597 -0.479 RESID 45 (K): N 124.187 124.187 114.274 9.913 RESID 45 (K): HA 4.476 4.476 4.002 0.474 RESID 45 (K): CA 56.164 56.164 58.743 -2.579 RESID 45 (K): CB 32.520 32.520 31.430 1.090 RESID 45 (K): H 8.404 8.404 8.443 -0.039 RESID 46 (T): N 114.649 114.649 115.759 -1.110 RESID 46 (T): HA 4.491 4.491 4.633 -0.142 RESID 46 (T): CA 61.247 61.247 62.265 -1.018 RESID 46 (T): CB 69.381 69.381 69.774 -0.393 RESID 46 (T): H 8.135 8.135 8.456 -0.321 RESID 47 (T): N 116.109 116.109 117.504 -1.395 RESID 47 (T): HA 4.436 4.436 4.303 0.133 RESID 47 (T): CA 61.240 61.240 61.788 -0.548 RESID 47 (T): CB 69.384 69.384 69.984 -0.600 RESID 47 (T): H 8.110 8.110 8.470 -0.360 RESID 48 (A): N 127.109 127.109 127.544 -0.435 RESID 48 (A): HA 4.668 4.668 4.408 0.260 RESID 48 (A): CA 50.400 50.400 52.094 -1.694 RESID 48 (A): CB 17.610 17.610 17.742 -0.132 RESID 48 (A): H 8.303 8.303 8.384 -0.081 RESID 52 (Y): HA 4.678 4.678 4.811 -0.133 RESID 52 (Y): CA 58.343 58.343 58.058 0.285 RESID 52 (Y): CB 38.710 38.710 40.197 -1.487 RESID 53 (C): N 119.633 119.633 118.101 1.532 RESID 53 (C): HA 4.641 4.641 4.688 -0.047 RESID 53 (C): CA 57.858 57.858 58.440 -0.582 RESID 53 (C): CB 27.696 27.696 30.601 -2.905 RESID 53 (C): H 8.229 8.229 8.175 0.054 RESID 54 (V): N 121.265 121.265 120.631 0.634 RESID 54 (V): HA 4.231 4.231 4.101 0.130 RESID 54 (V): CA 62.179 62.179 62.883 -0.704 RESID 54 (V): CB 32.186 32.186 32.187 -0.001 RESID 54 (V): H 8.225 8.225 8.303 -0.078 RESID 55 (R): N 123.330 123.330 128.994 -5.664 RESID 55 (R): HA 4.491 4.491 4.484 0.007 RESID 55 (R): CA 55.486 55.486 55.843 -0.357 RESID 55 (R): CB 30.492 30.492 30.832 -0.340 RESID 55 (R): H 8.430 8.430 8.463 -0.033 RESID 56 (S): N 116.367 116.367 112.043 4.324 RESID 56 (S): HA 4.518 4.518 4.117 0.401 RESID 56 (S): CA 57.943 57.943 59.242 -1.299 RESID 56 (S): CB 63.619 63.619 62.003 1.616 RESID 56 (S): H 8.357 8.357 8.534 -0.177 RESID 57 (N): N 120.578 120.578 117.839 2.739 RESID 57 (N): HA 4.846 4.846 4.643 0.203 RESID 57 (N): CA 52.760 52.760 54.979 -2.219 RESID 57 (N): CB 38.534 38.534 38.728 -0.194 RESID 57 (N): H 8.547 8.547 8.485 0.062 RESID 58 (S): N 115.508 115.508 113.754 1.754 RESID 58 (S): HA 4.505 4.505 4.460 0.045 RESID 58 (S): CA 58.620 58.620 59.918 -1.298 RESID 58 (S): CB 63.365 63.365 64.196 -0.831 RESID 58 (S): H 8.326 8.326 7.899 0.427 RESID 59 (G): N 110.610 110.610 107.863 2.747 RESID 59 (G): CA 45.230 45.230 44.810 0.420 RESID 59 (G): H 8.469 8.469 7.927 0.542 RESID 60 (I): N 120.062 120.062 117.875 2.187 RESID 60 (I): HA 4.186 4.186 3.444 0.742 RESID 60 (I): CA 62.010 62.010 63.966 -1.956 RESID 60 (I): CB 38.200 38.200 36.419 1.781 RESID 60 (I): H 8.198 8.198 8.100 0.098 RESID 61 (I): N 120.836 120.836 120.673 0.163 RESID 61 (I): HA 4.177 4.177 3.955 0.222 RESID 61 (I): CA 61.162 61.162 64.957 -3.795 RESID 61 (I): CB 38.117 38.117 37.905 0.212 RESID 61 (I): H 8.046 8.046 8.344 -0.298 RESID 62 (D): N 121.867 121.867 118.929 2.938 RESID 62 (D): HA 4.709 4.709 4.526 0.183 RESID 62 (D): CA 61.247 61.247 56.196 5.051 RESID 62 (D): CB 39.049 39.049 40.097 -1.048 RESID 62 (D): H 8.351 8.351 8.288 0.063 RESID 63 (A): N 123.757 123.757 121.412 2.345 RESID 63 (A): HA 4.341 4.341 4.397 -0.056 RESID 63 (A): CA 52.944 52.944 53.319 -0.375 RESID 63 (A): CB 18.460 18.460 19.556 -1.096 RESID 63 (A): H 8.255 8.255 7.837 0.418 RESID 64 (G): N 128.656 128.656 105.605 23.051 RESID 64 (G): CA 45.400 45.400 44.552 0.848 RESID 64 (G): H 8.445 8.445 7.669 0.776 RESID 65 (A): N 122.297 122.297 120.964 1.333 RESID 65 (A): HA 4.436 4.436 4.562 -0.126 RESID 65 (A): CA 52.350 52.350 51.785 0.565 RESID 65 (A): CB 18.880 18.880 19.860 -0.980 RESID 65 (A): H 8.028 8.028 7.863 0.165 RESID 66 (S): N 113.618 113.618 113.556 0.062 RESID 66 (S): HA 4.573 4.573 4.519 0.054 RESID 66 (S): CA 58.234 58.234 57.849 0.385 RESID 66 (S): CB 63.590 63.590 63.119 0.471 RESID 66 (S): H 8.182 8.182 8.203 -0.021 RESID 67 (I): N 120.836 120.836 121.534 -0.698 RESID 67 (I): HA 4.272 4.272 3.794 0.478 RESID 67 (I): CA 60.560 60.560 62.654 -2.094 RESID 67 (I): CB 38.370 38.370 38.247 0.123 RESID 67 (I): H 7.965 7.965 7.959 0.006 RESID 68 (N): N 122.812 122.812 114.725 8.087 RESID 68 (N): HA 4.942 4.942 4.525 0.417 RESID 68 (N): CA 52.260 52.260 54.403 -2.143 RESID 68 (N): CB 38.200 38.200 36.986 1.214 RESID 68 (N): H 8.361 8.361 7.999 0.362 RESID 69 (V): N 120.922 120.922 117.152 3.770 RESID 69 (V): HA 4.013 4.013 3.992 0.021 RESID 69 (V): CA 63.780 63.780 63.927 -0.147 RESID 69 (V): CB 31.586 31.586 31.659 -0.073 RESID 69 (V): H 8.522 8.522 8.105 0.417 RESID 70 (S): N 116.281 116.281 114.109 2.172 RESID 70 (S): HA 4.300 4.300 4.254 0.046 RESID 70 (S): H 8.426 8.426 8.073 0.353 RESID 71 (V): N 119.763 119.763 115.306 4.457 RESID 71 (V): HA 4.091 4.091 4.116 -0.025 RESID 71 (V): H 7.721 7.721 8.070 -0.349 RESID 74 (Q): N 121.437 121.437 119.957 1.480 RESID 74 (Q): HA 4.723 4.723 4.314 0.409 RESID 74 (Q): H 8.172 8.172 8.293 -0.121 RESID 75 (P): HA 4.395 4.395 4.227 0.168 RESID 75 (P): CA 63.530 63.530 63.428 0.102 RESID 75 (P): CB 31.593 31.593 32.348 -0.755 RESID 76 (F): N 115.508 115.508 116.400 -0.892 RESID 76 (F): HA 4.655 4.655 4.844 -0.189 RESID 76 (F): CA 57.000 57.000 58.307 -1.307 RESID 76 (F): CB 38.788 38.788 39.402 -0.614 RESID 76 (F): H 7.845 7.845 7.659 0.186 RESID 77 (D): N 118.687 118.687 119.943 -1.256 RESID 77 (D): HA 4.746 4.746 4.878 -0.132 RESID 77 (D): CA 52.690 52.690 53.992 -1.302 RESID 77 (D): CB 38.449 38.449 39.258 -0.809 RESID 77 (D): H 8.127 8.127 8.097 0.030 RESID 78 (Y): N 120.320 120.320 120.303 0.017 RESID 78 (Y): HA 4.600 4.600 4.405 0.195 RESID 78 (Y): CA 57.260 57.260 60.287 -3.027 RESID 78 (Y): CB 38.710 38.710 39.589 -0.879 RESID 78 (Y): H 7.882 7.882 7.256 0.626 RESID 79 (D): N 122.898 122.898 118.948 3.950 RESID 79 (D): HA 4.956 4.956 4.608 0.348 RESID 79 (D): CA 50.390 50.390 56.873 -6.483 RESID 79 (D): CB 40.250 40.250 39.483 0.767 RESID 79 (D): H 8.211 8.211 8.501 -0.290 RESID 80 (P): HA 4.397 4.397 4.557 -0.160 RESID 80 (P): CA 63.443 63.443 62.881 0.562 RESID 80 (P): CB 31.500 31.500 30.204 1.296 RESID 81 (N): N 116.711 116.711 118.390 -1.679 RESID 81 (N): HA 4.751 4.751 4.747 0.004 RESID 81 (N): CA 53.198 53.198 54.025 -0.827 RESID 81 (N): CB 38.280 38.280 38.781 -0.501 RESID 81 (N): H 8.413 8.413 8.373 0.040 RESID 82 (E): N 120.234 120.234 119.881 0.353 RESID 82 (E): HA 4.313 4.313 4.113 0.200 RESID 82 (E): CA 56.326 56.326 59.015 -2.689 RESID 82 (E): CB 28.450 28.450 29.895 -1.445 RESID 82 (E): H 7.957 7.957 8.766 -0.809 RESID 83 (K): N 120.836 120.836 119.542 1.294 RESID 83 (K): HA 4.371 4.371 4.119 0.252 RESID 83 (K): CA 56.450 56.450 58.528 -2.078 RESID 83 (K): CB 32.010 32.010 32.130 -0.120 RESID 83 (K): H 8.251 8.251 8.356 -0.105 RESID 84 (S): N 115.078 115.078 111.739 3.339 RESID 84 (S): HA 4.477 4.477 4.282 0.195 RESID 84 (S): CA 58.256 58.256 59.257 -1.000 RESID 84 (S): CB 63.230 63.230 62.974 0.256 RESID 84 (S): H 8.143 8.143 7.945 0.198 RESID 85 (K): N 122.125 122.125 121.247 0.878 RESID 85 (K): HA 4.341 4.341 3.822 0.519 RESID 85 (K): CA 56.164 56.164 57.280 -1.116 RESID 85 (K): CB 32.270 32.270 31.156 1.114 RESID 85 (K): H 8.155 8.155 7.352 0.803 RESID 86 (H): N 118.172 118.172 122.320 -4.148 RESID 86 (H): HA 4.737 4.737 4.613 0.124 RESID 86 (H): CA 54.970 54.970 55.095 -0.125 RESID 86 (H): CB 28.530 28.530 33.688 -5.158 RESID 86 (H): H 8.341 8.341 7.805 0.536 RESID 87 (K): N 122.125 122.125 119.276 2.849 RESID 87 (K): HA 4.338 4.338 4.017 0.321 RESID 87 (K): CA 56.503 56.503 56.457 0.046 RESID 87 (K): CB 32.690 32.690 34.633 -1.943 RESID 87 (K): H 8.334 8.334 7.958 0.376 RESID 88 (F): N 120.578 120.578 119.757 0.821 RESID 88 (F): HA 4.696 4.696 4.326 0.370 RESID 88 (F): CA 57.682 57.682 60.020 -2.338 RESID 88 (F): CB 39.040 39.040 38.966 0.074 RESID 88 (F): H 8.411 8.411 8.201 0.210 RESID 89 (M): N 121.867 121.867 117.849 4.018 RESID 89 (M): HA 4.527 4.527 4.222 0.305 RESID 89 (M): CA 55.394 55.394 57.689 -2.295 RESID 89 (M): CB 32.600 32.600 32.599 0.001 RESID 89 (M): H 8.343 8.343 6.579 1.764 RESID 90 (V): N 120.148 120.148 117.457 2.691 RESID 90 (V): HA 4.026 4.026 3.680 0.346 RESID 90 (V): CA 63.535 63.535 64.629 -1.094 RESID 90 (V): CB 31.840 31.840 30.671 1.169 RESID 90 (V): H 8.245 8.245 7.842 0.403 RESID 91 (Q): N 120.234 120.234 119.954 0.280 RESID 91 (Q): HA 4.272 4.272 3.945 0.327 RESID 91 (Q): CA 57.000 57.000 58.662 -1.662 RESID 91 (Q): CB 28.450 28.450 27.938 0.512 RESID 91 (Q): H 8.598 8.598 7.898 0.700 RESID 92 (S): N 114.305 114.305 114.728 -0.423 RESID 92 (S): HA 4.465 4.465 4.263 0.202 RESID 92 (S): CA 58.960 58.960 61.364 -2.404 RESID 92 (S): CB 63.196 63.196 63.000 0.196 RESID 92 (S): H 8.051 8.051 7.773 0.278 RESID 93 (M): N 120.148 120.148 120.991 -0.843 RESID 93 (M): HA 4.341 4.341 4.148 0.193 RESID 93 (M): CA 56.157 56.157 57.834 -1.677 RESID 93 (M): CB 32.680 32.680 32.813 -0.133 RESID 93 (M): H 8.031 8.031 7.593 0.438 RESID 94 (F): N 116.281 116.281 117.942 -1.661 RESID 94 (F): HA 4.778 4.778 3.899 0.879 RESID 94 (F): CA 56.418 56.418 58.493 -2.075 RESID 94 (F): CB 39.550 39.550 39.268 0.282 RESID 94 (F): H 7.758 7.758 7.340 0.418 RESID 95 (A): N 124.703 124.703 119.664 5.039 RESID 95 (A): HA 4.715 4.715 4.400 0.315 RESID 95 (A): CA 50.063 50.063 50.769 -0.706 RESID 95 (A): CB 18.030 18.030 18.258 -0.228 RESID 95 (A): H 8.110 8.110 7.088 1.022 RESID 96 (P): HA 4.600 4.600 4.365 0.235 RESID 96 (P): CA 63.443 63.443 65.046 -1.603 RESID 96 (P): CB 31.330 31.330 31.905 -0.575 RESID 97 (T): N 111.126 111.126 109.161 1.965 RESID 97 (T): HA 4.385 4.385 4.057 0.328 RESID 97 (T): CA 62.010 62.010 64.697 -2.687 RESID 97 (T): CB 68.957 68.957 67.730 1.227 RESID 97 (T): H 8.033 8.033 7.952 0.081 RESID 98 (D): N 120.836 120.836 122.148 -1.312 RESID 98 (D): HA 4.821 4.821 4.428 0.393 RESID 98 (D): CA 53.790 53.790 57.916 -4.127 RESID 98 (D): CB 38.710 38.710 40.565 -1.855 RESID 98 (D): H 8.306 8.306 8.540 -0.234 RESID 99 (T): N 113.703 113.703 113.943 -0.240 RESID 99 (T): HA 4.259 4.259 3.995 0.264 RESID 99 (T): CA 63.450 63.450 66.284 -2.834 RESID 99 (T): CB 68.450 68.450 68.418 0.031 RESID 99 (T): H 8.224 8.224 7.707 0.517 RESID 100 (S): N 117.828 117.828 115.603 2.225 RESID 100 (S): HA 4.444 4.444 4.226 0.218 RESID 100 (S): CA 59.960 59.960 61.516 -1.556 RESID 100 (S): CB 62.680 62.680 62.337 0.343 RESID 100 (S): H 8.345 8.345 7.617 0.728 RESID 101 (D): N 121.609 121.609 123.422 -1.813 RESID 101 (D): HA 4.715 4.715 4.423 0.292 RESID 101 (D): CA 54.880 54.880 57.400 -2.520 RESID 101 (D): CB 38.195 38.195 40.761 -2.566 RESID 101 (D): H 8.395 8.395 8.284 0.111 RESID 102 (M): N 118.859 118.859 119.531 -0.672 RESID 102 (M): HA 4.313 4.313 3.928 0.385 RESID 102 (M): CA 57.680 57.680 59.270 -1.590 RESID 102 (M): CB 32.020 32.020 32.717 -0.697 RESID 102 (M): H 8.248 8.248 7.859 0.389 RESID 103 (E): N 118.086 118.086 118.877 -0.791 RESID 103 (E): HA 4.150 4.150 4.071 0.079 RESID 103 (E): CA 58.359 58.359 59.046 -0.687 RESID 103 (E): CB 27.519 27.519 29.959 -2.440 RESID 103 (E): H 8.282 8.282 7.728 0.554 RESID 104 (A): N 121.093 121.093 121.897 -0.804 RESID 104 (A): HA 4.231 4.231 4.143 0.088 RESID 104 (A): CA 54.215 54.215 54.929 -0.714 RESID 104 (A): CB 17.868 17.868 18.278 -0.410 RESID 104 (A): H 7.903 7.903 7.969 -0.066 RESID 105 (V): N 116.969 116.969 118.723 -1.754 RESID 105 (V): HA 3.880 3.880 4.231 -0.351 RESID 105 (V): CA 64.970 64.970 66.155 -1.185 RESID 105 (V): CB 31.085 31.085 31.758 -0.673 RESID 105 (V): H 7.760 7.760 7.630 0.130 RESID 106 (W): N 119.633 119.633 117.330 2.303 RESID 106 (W): HA 4.546 4.546 4.486 0.060 RESID 106 (W): CA 58.960 58.960 57.677 1.283 RESID 106 (W): CB 29.306 29.306 28.636 0.670 RESID 106 (W): H 7.970 7.970 7.776 0.194 RESID 107 (K): N 115.938 115.938 118.513 -2.575 RESID 107 (K): HA 4.044 4.044 4.060 -0.016 RESID 107 (K): CA 58.020 58.020 58.919 -0.899 RESID 107 (K): CB 32.179 32.179 32.941 -0.761 RESID 107 (K): H 7.954 7.954 8.036 -0.082 RESID 108 (E): N 116.195 116.195 114.974 1.221 RESID 108 (E): HA 4.397 4.397 4.287 0.110 RESID 108 (E): CA 55.570 55.570 56.945 -1.375 RESID 108 (E): CB 28.459 28.459 29.435 -0.976 RESID 108 (E): H 7.739 7.739 7.740 -0.001 RESID 109 (A): N 122.554 122.554 122.781 -0.227 RESID 109 (A): HA 4.300 4.300 4.583 -0.283 RESID 109 (A): CA 52.259 52.259 52.220 0.039 RESID 109 (A): CB 18.751 18.751 20.343 -1.592 RESID 109 (A): H 7.820 7.820 7.697 0.123 RESID 110 (K): N 118.430 118.430 122.707 -4.277 RESID 110 (K): HA 4.559 4.559 4.468 0.091 RESID 110 (K): CA 53.876 53.876 60.157 -6.281 RESID 110 (K): CB 31.678 31.678 30.767 0.911 RESID 110 (K): H 7.953 7.953 8.649 -0.696 RESID 111 (P): HA 4.292 4.292 4.464 -0.172 RESID 111 (P): CA 64.121 64.121 65.326 -1.205 RESID 111 (P): CB 31.332 31.332 31.200 0.133 RESID 112 (E): N 117.313 117.313 118.350 -1.037 RESID 112 (E): HA 4.177 4.177 4.081 0.096 RESID 112 (E): CA 57.597 57.597 59.616 -2.019 RESID 112 (E): CB 27.950 27.950 29.077 -1.127 RESID 112 (E): H 8.883 8.883 7.508 1.375 RESID 113 (D): N 118.516 118.516 120.881 -2.365 RESID 113 (D): HA 4.668 4.668 4.429 0.239 RESID 113 (D): CA 53.950 53.950 57.333 -3.383 RESID 113 (D): CB 38.957 38.957 40.347 -1.390 RESID 113 (D): H 8.136 8.136 8.340 -0.204 RESID 114 (L): N 119.719 119.719 117.710 2.009 RESID 114 (L): HA 4.288 4.288 4.042 0.246 RESID 114 (L): CA 56.079 56.079 58.147 -2.068 RESID 114 (L): CB 41.591 41.591 41.011 0.580 RESID 114 (L): H 8.006 8.006 7.312 0.694 RESID 115 (M): N 116.625 116.625 118.480 -1.855 RESID 115 (M): HA 4.385 4.385 4.185 0.200 RESID 115 (M): CA 56.410 56.410 58.775 -2.365 RESID 115 (M): CB 31.848 31.848 32.141 -0.293 RESID 115 (M): H 8.063 8.063 7.627 0.436 RESID 116 (D): N 118.258 118.258 120.974 -2.716 RESID 116 (D): HA 4.762 4.762 4.521 0.241 RESID 116 (D): CA 58.450 58.450 57.396 1.054 RESID 116 (D): CB 38.880 38.880 40.770 -1.890 RESID 116 (D): H 8.063 8.063 8.145 -0.082 RESID 117 (S): N 112.500 112.500 117.932 -5.432 RESID 117 (S): HA 4.218 4.218 4.156 0.062 RESID 117 (S): CA 63.110 63.110 62.261 0.848 RESID 117 (S): CB 68.788 68.788 63.152 5.636 RESID 117 (S): H 8.225 8.225 8.964 -0.739 RESID 118 (K): N 122.382 122.382 121.749 0.633 RESID 118 (K): HA 4.350 4.350 4.008 0.342 RESID 118 (K): CA 58.197 58.197 59.583 -1.386 RESID 118 (K): CB 31.840 31.840 32.304 -0.464 RESID 118 (K): H 8.738 8.738 7.813 0.925 RESID 119 (L): N 117.828 117.828 119.859 -2.031 RESID 119 (L): HA 4.186 4.186 4.076 0.110 RESID 119 (L): CA 56.834 56.834 58.490 -1.656 RESID 119 (L): CB 41.070 41.070 42.052 -0.982 RESID 119 (L): H 8.223 8.223 7.864 0.359 RESID 120 (R): N 119.031 119.031 118.622 0.409 RESID 120 (R): HA 4.091 4.091 4.124 -0.033 RESID 120 (R): CA 59.546 59.546 59.116 0.430 RESID 120 (R): CB 29.120 29.120 29.899 -0.779 RESID 120 (R): H 8.099 8.099 7.541 0.558 RESID 121 (C): N 116.539 116.539 117.770 -1.231 RESID 121 (C): HA 4.395 4.395 4.586 -0.191 RESID 121 (C): CA 61.417 61.417 64.146 -2.729 RESID 121 (C): CB 26.250 26.250 27.365 -1.115 RESID 121 (C): H 7.970 7.970 8.798 -0.828 RESID 122 (V): N 119.891 119.891 120.286 -0.395 RESID 122 (V): HA 3.762 3.762 3.663 0.099 RESID 122 (V): CA 65.900 65.900 66.636 -0.736 RESID 122 (V): CB 30.910 30.910 31.718 -0.808 RESID 122 (V): H 7.809 7.809 7.683 0.126 RESID 123 (F): N 119.203 119.203 117.914 1.289 RESID 123 (F): HA 4.293 4.293 4.054 0.239 RESID 123 (F): CA 60.993 60.993 61.224 -0.231 RESID 123 (F): CB 38.202 38.202 38.261 -0.059 RESID 123 (F): H 8.104 8.104 7.613 0.491 RESID 124 (E): N 117.570 117.570 117.938 -0.368 RESID 124 (E): HA 4.054 4.054 4.293 -0.239 RESID 124 (E): CA 58.620 58.620 58.906 -0.286 RESID 124 (E): CB 27.950 27.950 30.173 -2.223 RESID 124 (E): H 8.394 8.394 7.579 0.815 N HA C CA CB H RESID 3 (K): -0.216 0.059 ----- 0.911 0.887 0.306 RESID 4 (V): -3.491 -0.101 ----- -0.233 -0.667 0.147 RESID 5 (E): -1.388 0.495 ----- -2.207 -0.889 -0.360 RESID 6 (Q): 2.754 0.134 ----- -1.058 -0.375 -0.317 RESID 7 (V): 1.724 -0.064 ----- 0.549 -0.129 0.230 RESID 8 (L): 1.157 0.252 ----- -1.526 -0.860 -0.223 RESID 9 (S): 4.109 0.562 ----- -0.377 2.304 0.005 RESID 10 (L): 3.793 0.111 ----- -2.331 0.238 -0.033 RESID 11 (E): 0.288 -0.305 ----- -4.011 -0.526 -0.303 RESID 12 (P): ----- -0.027 ----- 1.523 0.075 ----- RESID 13 (Q): -1.813 0.001 ----- -0.623 -0.974 0.454 RESID 14 (H): 1.388 0.385 ----- -1.509 0.002 0.296 RESID 15 (E): -4.263 -0.219 ----- 0.185 -0.628 -0.439 RESID 16 (L): 2.564 -0.271 ----- -0.606 -1.086 0.379 RESID 17 (K): 1.617 0.137 ----- -0.720 -2.313 -0.552 RESID 18 (F): 7.107 0.120 ----- 2.100 0.042 0.809 RESID 19 (R): -1.230 0.208 ----- -1.957 -0.362 -0.627 RESID 20 (G): -2.858 ----- ----- -0.571 ----- -0.657 RESID 21 (P): ----- 0.244 ----- -1.196 -0.619 ----- RESID 22 (F): 0.164 0.195 ----- -2.080 -0.584 0.339 RESID 23 (T): -0.068 0.497 ----- -1.429 -0.049 0.363 RESID 24 (D): -0.751 0.179 ----- -2.519 -2.585 0.036 RESID 25 (V): 2.763 0.216 ----- -1.972 0.035 0.385 RESID 26 (V): 2.454 0.508 ----- -3.015 0.191 0.452 RESID 27 (T): -1.182 0.449 ----- -3.057 0.385 0.289 RESID 28 (T): -4.738 0.381 ----- -2.802 0.212 0.712 RESID 29 (N): -2.617 0.052 ----- 1.371 -10.634 -0.255 RESID 30 (L): -1.606 0.558 ----- -3.323 -3.269 -0.028 RESID 31 (K): 0.251 0.042 ----- 1.295 0.833 0.385 RESID 32 (L): -3.286 0.268 ----- -0.697 2.311 0.473 RESID 33 (G): -1.217 ----- ----- -0.888 ----- 0.164 RESID 34 (N): -2.090 0.027 ----- -0.508 -0.830 -0.049 RESID 35 (P): ----- -0.120 ----- 0.430 -0.814 ----- RESID 36 (T): 0.487 -0.006 ----- 0.323 -0.833 0.208 RESID 37 (D): 2.079 0.344 ----- -2.019 -0.801 -0.458 RESID 38 (R): 2.898 -0.016 ----- -1.196 -1.371 0.068 RESID 39 (N): 2.316 -0.205 ----- 1.529 -2.703 0.464 RESID 40 (V): 2.846 0.087 ----- -0.423 -0.593 -0.182 RESID 41 (C): 3.381 0.170 ----- -0.368 -3.340 0.103 RESID 42 (F): 1.042 -0.022 ----- -0.337 -0.610 0.638 RESID 43 (K): 0.861 -0.261 ----- 0.598 -1.280 0.928 RESID 44 (V): -3.662 0.718 ----- -3.744 0.211 -0.479 RESID 45 (K): 9.913 0.474 ----- -2.579 1.090 -0.039 RESID 46 (T): -1.110 -0.142 ----- -1.018 -0.393 -0.321 RESID 47 (T): -1.395 0.133 ----- -0.548 -0.600 -0.360 RESID 48 (A): -0.435 0.260 ----- -1.694 -0.132 -0.081 RESID 52 (Y): ----- -0.133 ----- 0.285 -1.487 ----- RESID 53 (C): 1.532 -0.047 ----- -0.582 -2.905 0.054 RESID 54 (V): 0.634 0.130 ----- -0.704 -0.001 -0.078 RESID 55 (R): -5.664 0.007 ----- -0.357 -0.340 -0.033 RESID 56 (S): 4.324 0.401 ----- -1.299 1.616 -0.177 RESID 57 (N): 2.739 0.203 ----- -2.219 -0.194 0.062 RESID 58 (S): 1.754 0.045 ----- -1.298 -0.831 0.427 RESID 59 (G): 2.747 ----- ----- 0.420 ----- 0.542 RESID 60 (I): 2.187 0.742 ----- -1.956 1.781 0.098 RESID 61 (I): 0.163 0.222 ----- -3.795 0.212 -0.298 RESID 62 (D): 2.938 0.183 ----- 5.051 -1.048 0.063 RESID 63 (A): 2.345 -0.056 ----- -0.375 -1.096 0.418 RESID 64 (G): 23.051 ----- ----- 0.848 ----- 0.776 RESID 65 (A): 1.333 -0.126 ----- 0.565 -0.980 0.165 RESID 66 (S): 0.062 0.054 ----- 0.385 0.471 -0.021 RESID 67 (I): -0.698 0.478 ----- -2.094 0.123 0.006 RESID 68 (N): 8.087 0.417 ----- -2.143 1.214 0.362 RESID 69 (V): 3.770 0.021 ----- -0.147 -0.073 0.417 RESID 70 (S): 2.172 0.046 ----- ----- ----- 0.353 RESID 71 (V): 4.457 -0.025 ----- ----- ----- -0.349 RESID 74 (Q): 1.480 0.409 ----- ----- ----- -0.121 RESID 75 (P): ----- 0.168 ----- 0.102 -0.755 ----- RESID 76 (F): -0.892 -0.189 ----- -1.307 -0.614 0.186 RESID 77 (D): -1.256 -0.132 ----- -1.302 -0.809 0.030 RESID 78 (Y): 0.017 0.195 ----- -3.027 -0.879 0.626 RESID 79 (D): 3.950 0.348 ----- -6.483 0.767 -0.290 RESID 80 (P): ----- -0.160 ----- 0.562 1.296 ----- RESID 81 (N): -1.679 0.004 ----- -0.827 -0.501 0.040 RESID 82 (E): 0.353 0.200 ----- -2.689 -1.445 -0.809 RESID 83 (K): 1.294 0.252 ----- -2.078 -0.120 -0.105 RESID 84 (S): 3.339 0.195 ----- -1.000 0.256 0.198 RESID 85 (K): 0.878 0.519 ----- -1.116 1.114 0.803 RESID 86 (H): -4.148 0.124 ----- -0.125 -5.158 0.536 RESID 87 (K): 2.849 0.321 ----- 0.046 -1.943 0.376 RESID 88 (F): 0.821 0.370 ----- -2.338 0.074 0.210 RESID 89 (M): 4.018 0.305 ----- -2.295 0.001 1.764 RESID 90 (V): 2.691 0.346 ----- -1.094 1.169 0.403 RESID 91 (Q): 0.280 0.327 ----- -1.662 0.512 0.700 RESID 92 (S): -0.423 0.202 ----- -2.404 0.196 0.278 RESID 93 (M): -0.843 0.193 ----- -1.677 -0.133 0.438 RESID 94 (F): -1.661 0.879 ----- -2.075 0.282 0.418 RESID 95 (A): 5.039 0.315 ----- -0.706 -0.228 1.022 RESID 96 (P): ----- 0.235 ----- -1.603 -0.575 ----- RESID 97 (T): 1.965 0.328 ----- -2.687 1.227 0.081 RESID 98 (D): -1.312 0.393 ----- -4.127 -1.855 -0.234 RESID 99 (T): -0.240 0.264 ----- -2.834 0.031 0.517 RESID 100 (S): 2.225 0.218 ----- -1.556 0.343 0.728 RESID 101 (D): -1.813 0.292 ----- -2.520 -2.566 0.111 RESID 102 (M): -0.672 0.385 ----- -1.590 -0.697 0.389 RESID 103 (E): -0.791 0.079 ----- -0.687 -2.440 0.554 RESID 104 (A): -0.804 0.088 ----- -0.714 -0.410 -0.066 RESID 105 (V): -1.754 -0.351 ----- -1.185 -0.673 0.130 RESID 106 (W): 2.303 0.060 ----- 1.283 0.670 0.194 RESID 107 (K): -2.575 -0.016 ----- -0.899 -0.761 -0.082 RESID 108 (E): 1.221 0.110 ----- -1.375 -0.976 -0.001 RESID 109 (A): -0.227 -0.283 ----- 0.039 -1.592 0.123 RESID 110 (K): -4.277 0.091 ----- -6.281 0.911 -0.696 RESID 111 (P): ----- -0.172 ----- -1.205 0.133 ----- RESID 112 (E): -1.037 0.096 ----- -2.019 -1.127 1.375 RESID 113 (D): -2.365 0.239 ----- -3.383 -1.390 -0.204 RESID 114 (L): 2.009 0.246 ----- -2.068 0.580 0.694 RESID 115 (M): -1.855 0.200 ----- -2.365 -0.293 0.436 RESID 116 (D): -2.716 0.241 ----- 1.054 -1.890 -0.082 RESID 117 (S): -5.432 0.062 ----- 0.848 5.636 -0.739 RESID 118 (K): 0.633 0.342 ----- -1.386 -0.464 0.925 RESID 119 (L): -2.031 0.110 ----- -1.656 -0.982 0.359 RESID 120 (R): 0.409 -0.033 ----- 0.430 -0.779 0.558 RESID 121 (C): -1.231 -0.191 ----- -2.729 -1.115 -0.828 RESID 122 (V): -0.395 0.099 ----- -0.736 -0.808 0.126 RESID 123 (F): 1.289 0.239 ----- -0.231 -0.059 0.491 RESID 124 (E): -0.368 -0.239 ----- -0.286 -2.223 0.815 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 110 Average Difference: -0.693 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 119 Average Difference: -0.155 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.947 ppm Count: 115 Average Difference: 1.136 +/- 1.588 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 111 Average Difference: 0.513 +/- 1.615 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 110 Average Difference: -0.168 +/- 0.444 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 127.968 127.968 126.225 1.743 RESID 2 (A): HA 4.491 4.491 4.492 -0.001 RESID 2 (A): CA 52.320 52.320 52.238 0.082 RESID 2 (A): CB 18.810 18.810 19.409 -0.599 RESID 2 (A): H 8.793 8.793 8.203 0.590 RESID 3 (K): N 120.234 120.234 121.175 -0.941 RESID 3 (K): HA 4.395 4.395 4.614 -0.219 RESID 3 (K): CA 56.913 56.913 55.710 1.203 RESID 3 (K): CB 32.120 32.120 31.404 0.716 RESID 3 (K): H 8.623 8.623 8.419 0.204 RESID 4 (V): N 119.633 119.633 118.098 1.535 RESID 4 (V): HA 3.893 3.893 3.609 0.284 RESID 4 (V): CA 64.480 64.480 65.202 -0.722 RESID 4 (V): CB 31.270 31.270 31.664 -0.394 RESID 4 (V): H 8.468 8.468 8.384 0.084 RESID 5 (E): N 119.289 119.289 119.845 -0.556 RESID 5 (E): HA 4.425 4.425 4.066 0.359 RESID 5 (E): CA 57.770 57.770 59.422 -1.652 RESID 5 (E): CB 27.920 27.920 29.143 -1.223 RESID 5 (E): H 8.314 8.314 8.347 -0.033 RESID 6 (Q): N 119.030 119.030 117.195 1.835 RESID 6 (Q): HA 4.292 4.292 4.097 0.195 RESID 6 (Q): CA 57.435 57.435 58.309 -0.874 RESID 6 (Q): CB 28.374 28.374 28.967 -0.593 RESID 6 (Q): H 8.097 8.097 8.257 -0.160 RESID 7 (V): N 118.687 118.687 117.500 1.187 RESID 7 (V): HA 3.986 3.986 3.927 0.059 RESID 7 (V): CA 63.619 63.619 63.959 -0.340 RESID 7 (V): CB 31.678 31.678 31.733 -0.055 RESID 7 (V): H 7.974 7.974 8.341 -0.367 RESID 8 (L): N 120.406 120.406 120.609 -0.203 RESID 8 (L): HA 4.352 4.352 3.941 0.411 RESID 8 (L): CA 55.480 55.480 57.606 -2.126 RESID 8 (L): CB 41.400 41.400 42.172 -0.772 RESID 8 (L): H 8.039 8.039 7.599 0.440 RESID 9 (S): N 114.418 114.418 109.810 4.608 RESID 9 (S): HA 4.501 4.501 4.002 0.499 RESID 9 (S): CA 58.510 58.510 59.468 -0.958 RESID 9 (S): CB 63.210 63.210 61.695 1.515 RESID 9 (S): H 7.974 7.974 7.889 0.085 RESID 10 (L): N 122.211 122.211 117.725 4.486 RESID 10 (L): HA 4.444 4.444 4.166 0.278 RESID 10 (L): CA 54.650 54.650 55.996 -1.346 RESID 10 (L): CB 42.170 42.170 41.905 0.265 RESID 10 (L): H 7.946 7.946 8.194 -0.248 RESID 11 (E): N 119.398 119.398 118.569 0.829 RESID 11 (E): HA 4.055 4.055 4.210 -0.155 RESID 11 (E): CA 54.010 54.010 58.331 -4.321 RESID 11 (E): CB 27.950 27.950 28.922 -0.972 RESID 11 (E): H 8.077 8.077 8.258 -0.181 RESID 12 (P): HA 4.485 4.485 4.568 -0.083 RESID 12 (P): CA 63.535 63.535 62.197 1.338 RESID 12 (P): CB 31.332 31.332 31.235 0.097 RESID 13 (Q): N 118.344 118.344 122.486 -4.142 RESID 13 (Q): HA 4.280 4.280 3.985 0.295 RESID 13 (Q): CA 56.209 56.209 57.718 -1.509 RESID 13 (Q): CB 28.230 28.230 29.120 -0.890 RESID 13 (Q): H 8.675 8.675 8.681 -0.006 RESID 14 (H): N 117.141 117.141 115.946 1.195 RESID 14 (H): HA 4.785 4.785 4.700 0.085 RESID 14 (H): CA 54.993 54.993 54.663 0.330 RESID 14 (H): CB 28.608 28.608 31.838 -3.231 RESID 14 (H): H 8.284 8.284 7.790 0.494 RESID 15 (E): N 119.547 119.547 118.356 1.191 RESID 15 (E): HA 4.421 4.421 4.080 0.341 RESID 15 (E): CA 55.900 55.900 57.547 -1.647 RESID 15 (E): CB 28.797 28.797 27.377 1.420 RESID 15 (E): H 8.344 8.344 9.131 -0.787 RESID 16 (L): N 122.211 122.211 119.914 2.297 RESID 16 (L): HA 4.421 4.421 4.282 0.139 RESID 16 (L): CA 54.720 54.720 56.912 -2.192 RESID 16 (L): CB 41.845 41.845 42.454 -0.609 RESID 16 (L): H 8.258 8.258 8.107 0.151 RESID 17 (K): N 121.008 121.008 117.510 3.498 RESID 17 (K): HA 4.409 4.409 4.569 -0.160 RESID 17 (K): CA 55.570 55.570 57.387 -1.817 RESID 17 (K): CB 32.525 32.525 35.053 -2.528 RESID 17 (K): H 8.092 8.092 8.267 -0.175 RESID 18 (F): N 119.805 119.805 115.240 4.565 RESID 18 (F): HA 4.737 4.737 4.713 0.024 RESID 18 (F): CA 57.265 57.265 57.014 0.251 RESID 18 (F): CB 39.388 39.388 40.648 -1.260 RESID 18 (F): H 8.183 8.183 7.450 0.733 RESID 19 (R): N 121.010 121.010 120.547 0.463 RESID 19 (R): HA 4.456 4.456 3.593 0.863 RESID 19 (R): CA 55.810 55.810 56.186 -0.376 RESID 19 (R): CB 30.613 30.613 30.320 0.293 RESID 19 (R): H 8.283 8.283 7.837 0.446 RESID 20 (G): N 109.321 109.321 106.714 2.607 RESID 20 (G): CA 44.890 44.890 43.301 1.589 RESID 20 (G): H 8.204 8.204 8.306 -0.102 RESID 21 (P): HA 4.544 4.544 4.351 0.193 RESID 21 (P): CA 63.530 63.530 62.893 0.637 RESID 21 (P): CB 31.254 31.254 32.459 -1.205 RESID 22 (F): N 118.773 118.773 121.568 -2.795 RESID 22 (F): HA 4.538 4.538 4.213 0.325 RESID 22 (F): CA 58.960 58.960 62.686 -3.726 RESID 22 (F): CB 38.618 38.618 39.229 -0.611 RESID 22 (F): H 8.505 8.505 8.863 -0.358 RESID 23 (T): N 112.672 112.672 110.226 2.446 RESID 23 (T): HA 4.338 4.338 4.261 0.077 RESID 23 (T): CA 63.953 63.953 65.921 -1.968 RESID 23 (T): CB 68.510 68.510 68.172 0.338 RESID 23 (T): H 8.150 8.150 8.201 -0.051 RESID 24 (D): N 121.093 121.093 123.170 -2.077 RESID 24 (D): HA 4.668 4.668 4.461 0.207 RESID 24 (D): CA 54.893 54.893 57.514 -2.621 RESID 24 (D): CB 38.880 38.880 39.957 -1.077 RESID 24 (D): H 8.238 8.238 8.828 -0.590 RESID 25 (V): N 119.289 119.289 119.255 0.034 RESID 25 (V): HA 4.044 4.044 3.621 0.423 RESID 25 (V): CA 63.830 63.830 65.656 -1.826 RESID 25 (V): CB 31.640 31.640 31.851 -0.211 RESID 25 (V): H 7.900 7.900 7.386 0.514 RESID 26 (V): N 119.547 119.547 116.675 2.872 RESID 26 (V): HA 4.016 4.016 3.665 0.351 RESID 26 (V): CA 63.230 63.230 66.342 -3.112 RESID 26 (V): CB 31.030 31.030 31.675 -0.645 RESID 26 (V): H 7.903 7.903 7.361 0.542 RESID 27 (T): N 115.078 115.078 112.932 2.146 RESID 27 (T): HA 4.409 4.409 4.102 0.307 RESID 27 (T): CA 63.564 63.564 66.545 -2.981 RESID 27 (T): CB 68.770 68.770 68.917 -0.147 RESID 27 (T): H 8.012 8.012 8.629 -0.617 RESID 28 (T): N 113.016 113.016 118.143 -5.127 RESID 28 (T): HA 4.409 4.409 4.064 0.345 RESID 28 (T): CA 63.564 63.564 65.957 -2.393 RESID 28 (T): CB 68.770 68.770 68.924 -0.154 RESID 28 (T): H 8.191 8.191 8.078 0.113 RESID 29 (N): N 117.740 117.740 118.508 -0.768 RESID 29 (N): HA 4.421 4.421 4.535 -0.114 RESID 29 (N): CA 57.770 57.770 55.604 2.166 RESID 29 (N): CB 27.858 27.858 38.935 -11.077 RESID 29 (N): H 8.335 8.335 7.985 0.350 RESID 30 (L): N 118.687 118.687 117.306 1.381 RESID 30 (L): HA 4.669 4.669 4.181 0.488 RESID 30 (L): CA 54.469 54.469 57.112 -2.643 RESID 30 (L): CB 38.620 38.620 41.781 -3.161 RESID 30 (L): H 8.140 8.140 7.674 0.466 RESID 31 (K): N 119.719 119.719 118.437 1.282 RESID 31 (K): HA 4.411 4.411 4.439 -0.028 RESID 31 (K): CA 55.655 55.655 55.364 0.291 RESID 31 (K): CB 31.670 31.670 34.074 -2.404 RESID 31 (K): H 8.011 8.011 8.041 -0.030 RESID 32 (L): N 121.093 121.093 119.972 1.121 RESID 32 (L): HA 4.414 4.414 4.429 -0.015 RESID 32 (L): CA 54.505 54.505 55.075 -0.570 RESID 32 (L): CB 42.180 42.180 41.527 0.653 RESID 32 (L): H 8.147 8.147 8.104 0.043 RESID 33 (G): N 107.946 107.946 109.733 -1.787 RESID 33 (G): CA 44.550 44.550 45.547 -0.997 RESID 33 (G): H 8.313 8.313 8.484 -0.171 RESID 34 (N): N 119.031 119.031 119.269 -0.238 RESID 34 (N): HA 5.051 5.051 4.681 0.370 RESID 34 (N): CA 50.780 50.780 52.998 -2.218 RESID 34 (N): CB 38.530 38.530 38.508 0.022 RESID 34 (N): H 8.354 8.354 8.406 -0.052 RESID 35 (P): HA 4.546 4.546 4.639 -0.093 RESID 35 (P): CA 63.530 63.530 62.908 0.622 RESID 35 (P): CB 31.417 31.417 30.569 0.848 RESID 36 (T): N 111.899 111.899 116.184 -4.285 RESID 36 (T): HA 4.362 4.362 4.095 0.267 RESID 36 (T): CA 62.010 62.010 65.147 -3.137 RESID 36 (T): CB 69.040 69.040 69.017 0.023 RESID 36 (T): H 8.135 8.135 8.425 -0.290 RESID 37 (D): N 121.265 121.265 116.730 4.535 RESID 37 (D): HA 4.738 4.738 4.800 -0.062 RESID 37 (D): CA 53.530 53.530 53.612 -0.082 RESID 37 (D): CB 39.380 39.380 41.936 -2.556 RESID 37 (D): H 8.170 8.170 8.389 -0.219 RESID 38 (R): N 120.320 120.320 121.304 -0.984 RESID 38 (R): HA 4.350 4.350 4.261 0.089 RESID 38 (R): CA 55.994 55.994 57.125 -1.131 RESID 38 (R): CB 30.060 30.060 30.663 -0.603 RESID 38 (R): H 8.190 8.190 8.216 -0.027 RESID 39 (N): N 118.859 118.859 122.418 -3.559 RESID 39 (N): HA 4.785 4.785 4.922 -0.137 RESID 39 (N): CA 53.114 53.114 52.163 0.951 RESID 39 (N): CB 38.370 38.370 41.447 -3.077 RESID 39 (N): H 8.417 8.417 8.436 -0.019 RESID 40 (V): N 119.416 119.416 118.193 1.223 RESID 40 (V): HA 4.177 4.177 4.341 -0.165 RESID 40 (V): CA 62.433 62.433 62.347 0.086 RESID 40 (V): CB 32.100 32.100 32.748 -0.648 RESID 40 (V): H 8.037 8.037 8.379 -0.342 RESID 41 (C): N 121.046 121.046 119.468 1.578 RESID 41 (C): HA 4.500 4.500 4.001 0.499 RESID 41 (C): CA 58.621 58.621 60.048 -1.427 RESID 41 (C): CB 27.181 27.181 27.778 -0.597 RESID 41 (C): H 8.275 8.275 8.185 0.090 RESID 42 (F): N 121.523 121.523 117.979 3.544 RESID 42 (F): HA 4.716 4.716 4.050 0.666 RESID 42 (F): CA 57.689 57.689 59.502 -1.813 RESID 42 (F): CB 39.134 39.134 38.376 0.758 RESID 42 (F): H 8.255 8.255 8.299 -0.044 RESID 43 (K): N 121.953 121.953 118.020 3.933 RESID 43 (K): HA 4.424 4.424 4.109 0.315 RESID 43 (K): CA 55.994 55.994 57.247 -1.253 RESID 43 (K): CB 32.779 32.779 32.568 0.211 RESID 43 (K): H 8.177 8.177 8.153 0.024 RESID 44 (V): N 120.578 120.578 111.034 9.544 RESID 44 (V): HA 4.177 4.177 3.665 0.512 RESID 44 (V): CA 62.264 62.264 63.753 -1.489 RESID 44 (V): CB 32.186 32.186 30.635 1.551 RESID 44 (V): H 8.118 8.118 8.368 -0.250 RESID 45 (K): N 124.187 124.187 120.024 4.163 RESID 45 (K): HA 4.476 4.476 4.229 0.247 RESID 45 (K): CA 56.164 56.164 56.626 -0.462 RESID 45 (K): CB 32.520 32.520 33.278 -0.758 RESID 45 (K): H 8.404 8.404 8.188 0.216 RESID 46 (T): N 114.649 114.649 108.758 5.891 RESID 46 (T): HA 4.491 4.491 4.882 -0.391 RESID 46 (T): CA 61.247 61.247 61.654 -0.407 RESID 46 (T): CB 69.381 69.381 68.792 0.589 RESID 46 (T): H 8.135 8.135 8.123 0.012 RESID 47 (T): N 116.109 116.109 117.336 -1.227 RESID 47 (T): HA 4.436 4.436 4.380 0.056 RESID 47 (T): CA 61.240 61.240 61.530 -0.290 RESID 47 (T): CB 69.384 69.384 69.268 0.116 RESID 47 (T): H 8.110 8.110 7.693 0.417 RESID 48 (A): N 127.109 127.109 129.719 -2.610 RESID 48 (A): HA 4.668 4.668 4.538 0.130 RESID 48 (A): CA 50.400 50.400 50.715 -0.315 RESID 48 (A): CB 17.610 17.610 20.150 -2.540 RESID 48 (A): H 8.303 8.303 7.949 0.354 RESID 52 (Y): HA 4.678 4.678 4.565 0.113 RESID 52 (Y): CA 58.343 58.343 58.916 -0.573 RESID 52 (Y): CB 38.710 38.710 40.856 -2.146 RESID 53 (C): N 119.633 119.633 119.184 0.449 RESID 53 (C): HA 4.641 4.641 4.507 0.134 RESID 53 (C): CA 57.858 57.858 58.105 -0.247 RESID 53 (C): CB 27.696 27.696 28.421 -0.725 RESID 53 (C): H 8.229 8.229 8.124 0.105 RESID 54 (V): N 121.265 121.265 128.276 -7.011 RESID 54 (V): HA 4.231 4.231 3.970 0.261 RESID 54 (V): CA 62.179 62.179 63.991 -1.812 RESID 54 (V): CB 32.186 32.186 31.668 0.518 RESID 54 (V): H 8.225 8.225 8.502 -0.277 RESID 55 (R): N 123.330 123.330 128.393 -5.063 RESID 55 (R): HA 4.491 4.491 4.452 0.039 RESID 55 (R): CA 55.486 55.486 55.382 0.104 RESID 55 (R): CB 30.492 30.492 30.870 -0.378 RESID 55 (R): H 8.430 8.430 8.720 -0.290 RESID 56 (S): N 116.367 116.367 113.636 2.731 RESID 56 (S): HA 4.518 4.518 4.230 0.288 RESID 56 (S): CA 57.943 57.943 59.108 -1.165 RESID 56 (S): CB 63.619 63.619 61.886 1.733 RESID 56 (S): H 8.357 8.357 8.417 -0.060 RESID 57 (N): N 120.578 120.578 119.195 1.383 RESID 57 (N): HA 4.846 4.846 4.624 0.222 RESID 57 (N): CA 52.760 52.760 54.607 -1.847 RESID 57 (N): CB 38.534 38.534 39.191 -0.657 RESID 57 (N): H 8.547 8.547 8.557 -0.010 RESID 58 (S): N 115.508 115.508 113.984 1.524 RESID 58 (S): HA 4.505 4.505 4.414 0.091 RESID 58 (S): CA 58.620 58.620 59.801 -1.181 RESID 58 (S): CB 63.365 63.365 64.156 -0.791 RESID 58 (S): H 8.326 8.326 8.112 0.214 RESID 59 (G): N 110.610 110.610 107.357 3.253 RESID 59 (G): CA 45.230 45.230 44.997 0.233 RESID 59 (G): H 8.469 8.469 7.932 0.537 RESID 60 (I): N 120.062 120.062 118.044 2.018 RESID 60 (I): HA 4.186 4.186 3.821 0.365 RESID 60 (I): CA 62.010 62.010 62.298 -0.288 RESID 60 (I): CB 38.200 38.200 36.926 1.274 RESID 60 (I): H 8.198 8.198 7.906 0.292 RESID 61 (I): N 120.836 120.836 120.179 0.657 RESID 61 (I): HA 4.177 4.177 3.846 0.331 RESID 61 (I): CA 61.162 61.162 64.329 -3.167 RESID 61 (I): CB 38.117 38.117 37.922 0.195 RESID 61 (I): H 8.046 8.046 7.926 0.120 RESID 62 (D): N 121.867 121.867 119.264 2.603 RESID 62 (D): HA 4.709 4.709 4.693 0.016 RESID 62 (D): CA 61.247 61.247 57.355 3.892 RESID 62 (D): CB 39.049 39.049 40.626 -1.577 RESID 62 (D): H 8.351 8.351 8.215 0.136 RESID 63 (A): N 123.757 123.757 122.080 1.677 RESID 63 (A): HA 4.341 4.341 4.553 -0.212 RESID 63 (A): CA 52.944 52.944 53.416 -0.471 RESID 63 (A): CB 18.460 18.460 18.556 -0.096 RESID 63 (A): H 8.255 8.255 7.923 0.332 RESID 64 (G): N 128.656 128.656 106.993 21.663 RESID 64 (G): CA 45.400 45.400 46.696 -1.296 RESID 64 (G): H 8.445 8.445 7.961 0.484 RESID 65 (A): N 122.297 122.297 120.837 1.460 RESID 65 (A): HA 4.436 4.436 4.414 0.022 RESID 65 (A): CA 52.350 52.350 51.966 0.384 RESID 65 (A): CB 18.880 18.880 18.404 0.475 RESID 65 (A): H 8.028 8.028 7.836 0.192 RESID 66 (S): N 113.618 113.618 113.887 -0.269 RESID 66 (S): HA 4.573 4.573 4.523 0.050 RESID 66 (S): CA 58.234 58.234 59.188 -0.954 RESID 66 (S): CB 63.590 63.590 63.611 -0.021 RESID 66 (S): H 8.182 8.182 7.730 0.452 RESID 67 (I): N 120.836 120.836 116.756 4.080 RESID 67 (I): HA 4.272 4.272 3.929 0.343 RESID 67 (I): CA 60.560 60.560 63.190 -2.630 RESID 67 (I): CB 38.370 38.370 38.385 -0.015 RESID 67 (I): H 7.965 7.965 7.400 0.565 RESID 68 (N): N 122.812 122.812 115.963 6.849 RESID 68 (N): HA 4.942 4.942 4.738 0.204 RESID 68 (N): CA 52.260 52.260 54.316 -2.056 RESID 68 (N): CB 38.200 38.200 38.073 0.127 RESID 68 (N): H 8.361 8.361 7.888 0.473 RESID 69 (V): N 120.922 120.922 117.872 3.050 RESID 69 (V): HA 4.013 4.013 4.148 -0.135 RESID 69 (V): CA 63.780 63.780 63.520 0.260 RESID 69 (V): CB 31.586 31.586 31.812 -0.226 RESID 69 (V): H 8.522 8.522 8.091 0.431 RESID 70 (S): N 116.281 116.281 114.564 1.717 RESID 70 (S): HA 4.300 4.300 4.225 0.075 RESID 70 (S): H 8.426 8.426 7.918 0.508 RESID 71 (V): N 119.763 119.763 120.160 -0.397 RESID 71 (V): HA 4.091 4.091 3.890 0.201 RESID 71 (V): H 7.721 7.721 7.572 0.149 RESID 74 (Q): N 121.437 121.437 116.799 4.638 RESID 74 (Q): HA 4.723 4.723 4.006 0.717 RESID 74 (Q): H 8.172 8.172 8.345 -0.173 RESID 75 (P): HA 4.395 4.395 4.440 -0.045 RESID 75 (P): CA 63.530 63.530 63.154 0.376 RESID 75 (P): CB 31.593 31.593 32.073 -0.480 RESID 76 (F): N 115.508 115.508 115.821 -0.313 RESID 76 (F): HA 4.655 4.655 4.403 0.252 RESID 76 (F): CA 57.000 57.000 60.808 -3.808 RESID 76 (F): CB 38.788 38.788 39.511 -0.723 RESID 76 (F): H 7.845 7.845 9.012 -1.167 RESID 77 (D): N 118.687 118.687 117.255 1.432 RESID 77 (D): HA 4.746 4.746 4.654 0.092 RESID 77 (D): CA 52.690 52.690 55.771 -3.081 RESID 77 (D): CB 38.449 38.449 41.779 -3.329 RESID 77 (D): H 8.127 8.127 8.435 -0.308 RESID 78 (Y): N 120.320 120.320 117.226 3.094 RESID 78 (Y): HA 4.600 4.600 4.328 0.272 RESID 78 (Y): CA 57.260 57.260 59.415 -2.155 RESID 78 (Y): CB 38.710 38.710 37.603 1.107 RESID 78 (Y): H 7.882 7.882 8.151 -0.269 RESID 79 (D): N 122.898 122.898 118.067 4.831 RESID 79 (D): HA 4.956 4.956 4.926 0.030 RESID 79 (D): CA 50.390 50.390 51.964 -1.574 RESID 79 (D): CB 40.250 40.250 43.586 -3.336 RESID 79 (D): H 8.211 8.211 8.098 0.113 RESID 80 (P): HA 4.397 4.397 4.263 0.134 RESID 80 (P): CA 63.443 63.443 64.846 -1.403 RESID 80 (P): CB 31.500 31.500 32.220 -0.720 RESID 81 (N): N 116.711 116.711 115.838 0.873 RESID 81 (N): HA 4.751 4.751 4.405 0.346 RESID 81 (N): CA 53.198 53.198 53.803 -0.605 RESID 81 (N): CB 38.280 38.280 37.255 1.025 RESID 81 (N): H 8.413 8.413 8.466 -0.053 RESID 82 (E): N 120.234 120.234 121.029 -0.795 RESID 82 (E): HA 4.313 4.313 4.079 0.234 RESID 82 (E): CA 56.326 56.326 58.902 -2.576 RESID 82 (E): CB 28.450 28.450 29.520 -1.070 RESID 82 (E): H 7.957 7.957 8.703 -0.746 RESID 83 (K): N 120.836 120.836 119.650 1.186 RESID 83 (K): HA 4.371 4.371 4.195 0.176 RESID 83 (K): CA 56.450 56.450 58.153 -1.703 RESID 83 (K): CB 32.010 32.010 32.623 -0.613 RESID 83 (K): H 8.251 8.251 8.151 0.100 RESID 84 (S): N 115.078 115.078 112.322 2.756 RESID 84 (S): HA 4.477 4.477 4.309 0.168 RESID 84 (S): CA 58.256 58.256 59.376 -1.120 RESID 84 (S): CB 63.230 63.230 63.256 -0.026 RESID 84 (S): H 8.143 8.143 7.953 0.190 RESID 85 (K): N 122.125 122.125 120.595 1.530 RESID 85 (K): HA 4.341 4.341 4.035 0.306 RESID 85 (K): CA 56.164 56.164 57.687 -1.523 RESID 85 (K): CB 32.270 32.270 31.080 1.190 RESID 85 (K): H 8.155 8.155 7.526 0.629 RESID 86 (H): N 118.172 118.172 121.286 -3.114 RESID 86 (H): HA 4.737 4.737 4.927 -0.190 RESID 86 (H): CA 54.970 54.970 55.012 -0.042 RESID 86 (H): CB 28.530 28.530 32.521 -3.991 RESID 86 (H): H 8.341 8.341 8.136 0.205 RESID 87 (K): N 122.125 122.125 119.933 2.192 RESID 87 (K): HA 4.338 4.338 4.243 0.095 RESID 87 (K): CA 56.503 56.503 56.023 0.479 RESID 87 (K): CB 32.690 32.690 34.568 -1.878 RESID 87 (K): H 8.334 8.334 8.515 -0.181 RESID 88 (F): N 120.578 120.578 122.554 -1.976 RESID 88 (F): HA 4.696 4.696 4.105 0.591 RESID 88 (F): CA 57.682 57.682 60.009 -2.327 RESID 88 (F): CB 39.040 39.040 38.857 0.183 RESID 88 (F): H 8.411 8.411 8.753 -0.342 RESID 89 (M): N 121.867 121.867 116.714 5.153 RESID 89 (M): HA 4.527 4.527 4.165 0.362 RESID 89 (M): CA 55.394 55.394 58.036 -2.642 RESID 89 (M): CB 32.600 32.600 32.593 0.007 RESID 89 (M): H 8.343 8.343 8.053 0.291 RESID 90 (V): N 120.148 120.148 118.193 1.955 RESID 90 (V): HA 4.026 4.026 3.894 0.132 RESID 90 (V): CA 63.535 63.535 63.561 -0.026 RESID 90 (V): CB 31.840 31.840 30.522 1.318 RESID 90 (V): H 8.245 8.245 8.087 0.158 RESID 91 (Q): N 120.234 120.234 119.845 0.389 RESID 91 (Q): HA 4.272 4.272 3.939 0.333 RESID 91 (Q): CA 57.000 57.000 58.713 -1.713 RESID 91 (Q): CB 28.450 28.450 28.090 0.360 RESID 91 (Q): H 8.598 8.598 7.815 0.783 RESID 92 (S): N 114.305 114.305 114.970 -0.665 RESID 92 (S): HA 4.465 4.465 4.268 0.197 RESID 92 (S): CA 58.960 58.960 60.843 -1.883 RESID 92 (S): CB 63.196 63.196 62.672 0.524 RESID 92 (S): H 8.051 8.051 7.687 0.364 RESID 93 (M): N 120.148 120.148 120.914 -0.766 RESID 93 (M): HA 4.341 4.341 4.229 0.112 RESID 93 (M): CA 56.157 56.157 57.535 -1.378 RESID 93 (M): CB 32.680 32.680 32.401 0.279 RESID 93 (M): H 8.031 8.031 7.814 0.217 RESID 94 (F): N 116.281 116.281 119.312 -3.031 RESID 94 (F): HA 4.778 4.778 4.287 0.491 RESID 94 (F): CA 56.418 56.418 59.523 -3.105 RESID 94 (F): CB 39.550 39.550 39.929 -0.380 RESID 94 (F): H 7.758 7.758 7.604 0.154 RESID 95 (A): N 124.703 124.703 120.096 4.607 RESID 95 (A): HA 4.715 4.715 4.832 -0.117 RESID 95 (A): CA 50.063 50.063 49.468 0.595 RESID 95 (A): CB 18.030 18.030 19.029 -0.998 RESID 95 (A): H 8.110 8.110 7.512 0.598 RESID 96 (P): HA 4.600 4.600 4.368 0.232 RESID 96 (P): CA 63.443 63.443 65.270 -1.827 RESID 96 (P): CB 31.330 31.330 31.529 -0.199 RESID 97 (T): N 111.126 111.126 111.851 -0.725 RESID 97 (T): HA 4.385 4.385 4.255 0.130 RESID 97 (T): CA 62.010 62.010 65.404 -3.394 RESID 97 (T): CB 68.957 68.957 68.433 0.523 RESID 97 (T): H 8.033 8.033 7.997 0.036 RESID 98 (D): N 120.836 120.836 122.616 -1.780 RESID 98 (D): HA 4.821 4.821 4.361 0.460 RESID 98 (D): CA 53.790 53.790 57.901 -4.111 RESID 98 (D): CB 38.710 38.710 40.425 -1.715 RESID 98 (D): H 8.306 8.306 8.677 -0.371 RESID 99 (T): N 113.703 113.703 111.661 2.042 RESID 99 (T): HA 4.259 4.259 3.942 0.317 RESID 99 (T): CA 63.450 63.450 65.531 -2.081 RESID 99 (T): CB 68.450 68.450 68.718 -0.268 RESID 99 (T): H 8.224 8.224 7.589 0.635 RESID 100 (S): N 117.828 117.828 116.087 1.741 RESID 100 (S): HA 4.444 4.444 4.170 0.274 RESID 100 (S): CA 59.960 59.960 60.932 -0.972 RESID 100 (S): CB 62.680 62.680 62.395 0.284 RESID 100 (S): H 8.345 8.345 7.543 0.802 RESID 101 (D): N 121.609 121.609 124.230 -2.621 RESID 101 (D): HA 4.715 4.715 4.397 0.318 RESID 101 (D): CA 54.880 54.880 57.274 -2.394 RESID 101 (D): CB 38.195 38.195 40.855 -2.659 RESID 101 (D): H 8.395 8.395 8.135 0.260 RESID 102 (M): N 118.859 118.859 118.261 0.598 RESID 102 (M): HA 4.313 4.313 4.044 0.269 RESID 102 (M): CA 57.680 57.680 59.532 -1.852 RESID 102 (M): CB 32.020 32.020 32.693 -0.673 RESID 102 (M): H 8.248 8.248 7.512 0.736 RESID 103 (E): N 118.086 118.086 118.803 -0.717 RESID 103 (E): HA 4.150 4.150 4.139 0.011 RESID 103 (E): CA 58.359 58.359 59.301 -0.942 RESID 103 (E): CB 27.519 27.519 29.951 -2.432 RESID 103 (E): H 8.282 8.282 8.016 0.266 RESID 104 (A): N 121.093 121.093 122.279 -1.186 RESID 104 (A): HA 4.231 4.231 4.437 -0.206 RESID 104 (A): CA 54.215 54.215 54.688 -0.473 RESID 104 (A): CB 17.868 17.868 18.347 -0.479 RESID 104 (A): H 7.903 7.903 8.715 -0.812 RESID 105 (V): N 116.969 116.969 119.081 -2.112 RESID 105 (V): HA 3.880 3.880 4.037 -0.157 RESID 105 (V): CA 64.970 64.970 66.459 -1.489 RESID 105 (V): CB 31.085 31.085 31.913 -0.828 RESID 105 (V): H 7.760 7.760 7.863 -0.103 RESID 106 (W): N 119.633 119.633 119.121 0.512 RESID 106 (W): HA 4.546 4.546 4.519 0.027 RESID 106 (W): CA 58.960 58.960 59.902 -0.942 RESID 106 (W): CB 29.306 29.306 29.419 -0.113 RESID 106 (W): H 7.970 7.970 7.834 0.136 RESID 107 (K): N 115.938 115.938 119.159 -3.221 RESID 107 (K): HA 4.044 4.044 4.060 -0.016 RESID 107 (K): CA 58.020 58.020 58.994 -0.974 RESID 107 (K): CB 32.179 32.179 32.697 -0.518 RESID 107 (K): H 7.954 7.954 7.736 0.218 RESID 108 (E): N 116.195 116.195 117.270 -1.075 RESID 108 (E): HA 4.397 4.397 4.342 0.055 RESID 108 (E): CA 55.570 55.570 55.682 -0.112 RESID 108 (E): CB 28.459 28.459 30.211 -1.752 RESID 108 (E): H 7.739 7.739 8.154 -0.415 RESID 109 (A): N 122.554 122.554 121.054 1.500 RESID 109 (A): HA 4.300 4.300 4.096 0.204 RESID 109 (A): CA 52.259 52.259 52.838 -0.579 RESID 109 (A): CB 18.751 18.751 18.532 0.219 RESID 109 (A): H 7.820 7.820 7.109 0.711 RESID 110 (K): N 118.430 118.430 119.744 -1.314 RESID 110 (K): HA 4.559 4.559 4.443 0.116 RESID 110 (K): CA 53.876 53.876 60.174 -6.298 RESID 110 (K): CB 31.678 31.678 30.604 1.075 RESID 110 (K): H 7.953 7.953 8.535 -0.582 RESID 111 (P): HA 4.292 4.292 4.208 0.084 RESID 111 (P): CA 64.121 64.121 66.332 -2.211 RESID 111 (P): CB 31.332 31.332 31.234 0.098 RESID 112 (E): N 117.313 117.313 115.531 1.782 RESID 112 (E): HA 4.177 4.177 4.078 0.099 RESID 112 (E): CA 57.597 57.597 59.205 -1.608 RESID 112 (E): CB 27.950 27.950 29.422 -1.472 RESID 112 (E): H 8.883 8.883 7.769 1.114 RESID 113 (D): N 118.516 118.516 121.062 -2.546 RESID 113 (D): HA 4.668 4.668 4.446 0.222 RESID 113 (D): CA 53.950 53.950 56.846 -2.896 RESID 113 (D): CB 38.957 38.957 40.429 -1.472 RESID 113 (D): H 8.136 8.136 7.679 0.457 RESID 114 (L): N 119.719 119.719 121.608 -1.889 RESID 114 (L): HA 4.288 4.288 4.046 0.242 RESID 114 (L): CA 56.079 56.079 58.594 -2.515 RESID 114 (L): CB 41.591 41.591 42.173 -0.582 RESID 114 (L): H 8.006 8.006 8.313 -0.307 RESID 115 (M): N 116.625 116.625 117.194 -0.569 RESID 115 (M): HA 4.385 4.385 4.183 0.202 RESID 115 (M): CA 56.410 56.410 58.349 -1.939 RESID 115 (M): CB 31.848 31.848 32.285 -0.437 RESID 115 (M): H 8.063 8.063 7.735 0.328 RESID 116 (D): N 118.258 118.258 120.569 -2.311 RESID 116 (D): HA 4.762 4.762 4.413 0.349 RESID 116 (D): CA 58.450 58.450 57.915 0.535 RESID 116 (D): CB 38.880 38.880 40.413 -1.533 RESID 116 (D): H 8.063 8.063 8.008 0.055 RESID 117 (S): N 112.500 112.500 116.822 -4.322 RESID 117 (S): HA 4.218 4.218 4.158 0.060 RESID 117 (S): CA 63.110 63.110 62.091 1.019 RESID 117 (S): CB 68.788 68.788 62.821 5.967 RESID 117 (S): H 8.225 8.225 8.766 -0.541 RESID 118 (K): N 122.382 122.382 121.753 0.629 RESID 118 (K): HA 4.350 4.350 4.084 0.266 RESID 118 (K): CA 58.197 58.197 59.086 -0.889 RESID 118 (K): CB 31.840 31.840 32.251 -0.410 RESID 118 (K): H 8.738 8.738 7.481 1.257 RESID 119 (L): N 117.828 117.828 120.641 -2.813 RESID 119 (L): HA 4.186 4.186 4.114 0.072 RESID 119 (L): CA 56.834 56.834 57.730 -0.896 RESID 119 (L): CB 41.070 41.070 42.029 -0.959 RESID 119 (L): H 8.223 8.223 7.614 0.609 RESID 120 (R): N 119.031 119.031 118.527 0.504 RESID 120 (R): HA 4.091 4.091 4.085 0.006 RESID 120 (R): CA 59.546 59.546 58.017 1.529 RESID 120 (R): CB 29.120 29.120 29.314 -0.194 RESID 120 (R): H 8.099 8.099 8.252 -0.153 RESID 121 (C): N 116.539 116.539 117.337 -0.798 RESID 121 (C): HA 4.395 4.395 4.239 0.156 RESID 121 (C): CA 61.417 61.417 62.479 -1.062 RESID 121 (C): CB 26.250 26.250 26.136 0.114 RESID 121 (C): H 7.970 7.970 8.150 -0.180 RESID 122 (V): N 119.891 119.891 119.171 0.720 RESID 122 (V): HA 3.762 3.762 4.036 -0.274 RESID 122 (V): CA 65.900 65.900 65.483 0.417 RESID 122 (V): CB 30.910 30.910 31.543 -0.633 RESID 122 (V): H 7.809 7.809 7.458 0.351 RESID 123 (F): N 119.203 119.203 118.699 0.504 RESID 123 (F): HA 4.293 4.293 4.197 0.096 RESID 123 (F): CA 60.993 60.993 60.634 0.359 RESID 123 (F): CB 38.202 38.202 38.928 -0.726 RESID 123 (F): H 8.104 8.104 7.832 0.272 RESID 124 (E): N 117.570 117.570 118.160 -0.590 RESID 124 (E): HA 4.054 4.054 4.088 -0.034 RESID 124 (E): CA 58.620 58.620 58.705 -0.085 RESID 124 (E): CB 27.950 27.950 30.395 -2.445 RESID 124 (E): H 8.394 8.394 7.758 0.636 N HA C CA CB H RESID 3 (K): -0.941 -0.219 ----- 1.203 0.716 0.204 RESID 4 (V): 1.535 0.284 ----- -0.722 -0.394 0.084 RESID 5 (E): -0.556 0.359 ----- -1.652 -1.223 -0.033 RESID 6 (Q): 1.835 0.195 ----- -0.874 -0.593 -0.160 RESID 7 (V): 1.187 0.059 ----- -0.340 -0.055 -0.367 RESID 8 (L): -0.203 0.411 ----- -2.126 -0.772 0.440 RESID 9 (S): 4.608 0.499 ----- -0.958 1.515 0.085 RESID 10 (L): 4.486 0.278 ----- -1.346 0.265 -0.248 RESID 11 (E): 0.829 -0.155 ----- -4.321 -0.972 -0.181 RESID 12 (P): ----- -0.083 ----- 1.338 0.097 ----- RESID 13 (Q): -4.142 0.295 ----- -1.509 -0.890 -0.006 RESID 14 (H): 1.195 0.085 ----- 0.330 -3.231 0.494 RESID 15 (E): 1.191 0.341 ----- -1.647 1.420 -0.787 RESID 16 (L): 2.297 0.139 ----- -2.192 -0.609 0.151 RESID 17 (K): 3.498 -0.160 ----- -1.817 -2.528 -0.175 RESID 18 (F): 4.565 0.024 ----- 0.251 -1.260 0.733 RESID 19 (R): 0.463 0.863 ----- -0.376 0.293 0.446 RESID 20 (G): 2.607 ----- ----- 1.589 ----- -0.102 RESID 21 (P): ----- 0.193 ----- 0.637 -1.205 ----- RESID 22 (F): -2.795 0.325 ----- -3.726 -0.611 -0.358 RESID 23 (T): 2.446 0.077 ----- -1.968 0.338 -0.051 RESID 24 (D): -2.077 0.207 ----- -2.621 -1.077 -0.590 RESID 25 (V): 0.034 0.423 ----- -1.826 -0.211 0.514 RESID 26 (V): 2.872 0.351 ----- -3.112 -0.645 0.542 RESID 27 (T): 2.146 0.307 ----- -2.981 -0.147 -0.617 RESID 28 (T): -5.127 0.345 ----- -2.393 -0.154 0.113 RESID 29 (N): -0.768 -0.114 ----- 2.166 -11.077 0.350 RESID 30 (L): 1.381 0.488 ----- -2.643 -3.161 0.466 RESID 31 (K): 1.282 -0.028 ----- 0.291 -2.404 -0.030 RESID 32 (L): 1.121 -0.015 ----- -0.570 0.653 0.043 RESID 33 (G): -1.787 ----- ----- -0.997 ----- -0.171 RESID 34 (N): -0.238 0.370 ----- -2.218 0.022 -0.052 RESID 35 (P): ----- -0.093 ----- 0.622 0.848 ----- RESID 36 (T): -4.285 0.267 ----- -3.137 0.023 -0.290 RESID 37 (D): 4.535 -0.062 ----- -0.082 -2.556 -0.219 RESID 38 (R): -0.984 0.089 ----- -1.131 -0.603 -0.027 RESID 39 (N): -3.559 -0.137 ----- 0.951 -3.077 -0.019 RESID 40 (V): 1.223 -0.165 ----- 0.086 -0.648 -0.342 RESID 41 (C): 1.578 0.499 ----- -1.427 -0.597 0.090 RESID 42 (F): 3.544 0.666 ----- -1.813 0.758 -0.044 RESID 43 (K): 3.933 0.315 ----- -1.253 0.211 0.024 RESID 44 (V): 9.544 0.512 ----- -1.489 1.551 -0.250 RESID 45 (K): 4.163 0.247 ----- -0.462 -0.758 0.216 RESID 46 (T): 5.891 -0.391 ----- -0.407 0.589 0.012 RESID 47 (T): -1.227 0.056 ----- -0.290 0.116 0.417 RESID 48 (A): -2.610 0.130 ----- -0.315 -2.540 0.354 RESID 52 (Y): ----- 0.113 ----- -0.573 -2.146 ----- RESID 53 (C): 0.449 0.134 ----- -0.247 -0.725 0.105 RESID 54 (V): -7.011 0.261 ----- -1.812 0.518 -0.277 RESID 55 (R): -5.063 0.039 ----- 0.104 -0.378 -0.290 RESID 56 (S): 2.731 0.288 ----- -1.165 1.733 -0.060 RESID 57 (N): 1.383 0.222 ----- -1.847 -0.657 -0.010 RESID 58 (S): 1.524 0.091 ----- -1.181 -0.791 0.214 RESID 59 (G): 3.253 ----- ----- 0.233 ----- 0.537 RESID 60 (I): 2.018 0.365 ----- -0.288 1.274 0.292 RESID 61 (I): 0.657 0.331 ----- -3.167 0.195 0.120 RESID 62 (D): 2.603 0.016 ----- 3.892 -1.577 0.136 RESID 63 (A): 1.677 -0.212 ----- -0.471 -0.096 0.332 RESID 64 (G): 21.663 ----- ----- -1.296 ----- 0.484 RESID 65 (A): 1.460 0.022 ----- 0.384 0.475 0.192 RESID 66 (S): -0.269 0.050 ----- -0.954 -0.021 0.452 RESID 67 (I): 4.080 0.343 ----- -2.630 -0.015 0.565 RESID 68 (N): 6.849 0.204 ----- -2.056 0.127 0.473 RESID 69 (V): 3.050 -0.135 ----- 0.260 -0.226 0.431 RESID 70 (S): 1.717 0.075 ----- ----- ----- 0.508 RESID 71 (V): -0.397 0.201 ----- ----- ----- 0.149 RESID 74 (Q): 4.638 0.717 ----- ----- ----- -0.173 RESID 75 (P): ----- -0.045 ----- 0.376 -0.480 ----- RESID 76 (F): -0.313 0.252 ----- -3.808 -0.723 -1.167 RESID 77 (D): 1.432 0.092 ----- -3.081 -3.329 -0.308 RESID 78 (Y): 3.094 0.272 ----- -2.155 1.107 -0.269 RESID 79 (D): 4.831 0.030 ----- -1.574 -3.336 0.113 RESID 80 (P): ----- 0.134 ----- -1.403 -0.720 ----- RESID 81 (N): 0.873 0.346 ----- -0.605 1.025 -0.053 RESID 82 (E): -0.795 0.234 ----- -2.576 -1.070 -0.746 RESID 83 (K): 1.186 0.176 ----- -1.703 -0.613 0.100 RESID 84 (S): 2.756 0.168 ----- -1.120 -0.026 0.190 RESID 85 (K): 1.530 0.306 ----- -1.523 1.190 0.629 RESID 86 (H): -3.114 -0.190 ----- -0.042 -3.991 0.205 RESID 87 (K): 2.192 0.095 ----- 0.479 -1.878 -0.181 RESID 88 (F): -1.976 0.591 ----- -2.327 0.183 -0.342 RESID 89 (M): 5.153 0.362 ----- -2.642 0.007 0.291 RESID 90 (V): 1.955 0.132 ----- -0.026 1.318 0.158 RESID 91 (Q): 0.389 0.333 ----- -1.713 0.360 0.783 RESID 92 (S): -0.665 0.197 ----- -1.883 0.524 0.364 RESID 93 (M): -0.766 0.112 ----- -1.378 0.279 0.217 RESID 94 (F): -3.031 0.491 ----- -3.105 -0.380 0.154 RESID 95 (A): 4.607 -0.117 ----- 0.595 -0.998 0.598 RESID 96 (P): ----- 0.232 ----- -1.827 -0.199 ----- RESID 97 (T): -0.725 0.130 ----- -3.394 0.523 0.036 RESID 98 (D): -1.780 0.460 ----- -4.111 -1.715 -0.371 RESID 99 (T): 2.042 0.317 ----- -2.081 -0.268 0.635 RESID 100 (S): 1.741 0.274 ----- -0.972 0.284 0.802 RESID 101 (D): -2.621 0.318 ----- -2.394 -2.659 0.260 RESID 102 (M): 0.598 0.269 ----- -1.852 -0.673 0.736 RESID 103 (E): -0.717 0.011 ----- -0.942 -2.432 0.266 RESID 104 (A): -1.186 -0.206 ----- -0.473 -0.479 -0.812 RESID 105 (V): -2.112 -0.157 ----- -1.489 -0.828 -0.103 RESID 106 (W): 0.512 0.027 ----- -0.942 -0.113 0.136 RESID 107 (K): -3.221 -0.016 ----- -0.974 -0.518 0.218 RESID 108 (E): -1.075 0.055 ----- -0.112 -1.752 -0.415 RESID 109 (A): 1.500 0.204 ----- -0.579 0.219 0.711 RESID 110 (K): -1.314 0.116 ----- -6.298 1.075 -0.582 RESID 111 (P): ----- 0.084 ----- -2.211 0.098 ----- RESID 112 (E): 1.782 0.099 ----- -1.608 -1.472 1.114 RESID 113 (D): -2.546 0.222 ----- -2.896 -1.472 0.457 RESID 114 (L): -1.889 0.242 ----- -2.515 -0.582 -0.307 RESID 115 (M): -0.569 0.202 ----- -1.939 -0.437 0.328 RESID 116 (D): -2.311 0.349 ----- 0.535 -1.533 0.055 RESID 117 (S): -4.322 0.060 ----- 1.019 5.967 -0.541 RESID 118 (K): 0.629 0.266 ----- -0.889 -0.410 1.257 RESID 119 (L): -2.813 0.072 ----- -0.896 -0.959 0.609 RESID 120 (R): 0.504 0.006 ----- 1.529 -0.194 -0.153 RESID 121 (C): -0.798 0.156 ----- -1.062 0.114 -0.180 RESID 122 (V): 0.720 -0.274 ----- 0.417 -0.633 0.351 RESID 123 (F): 0.504 0.096 ----- 0.359 -0.726 0.272 RESID 124 (E): -0.590 -0.034 ----- -0.085 -2.445 0.636 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 110 Average Difference: -0.843 +/- 3.372 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 119 Average Difference: -0.163 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 115 Average Difference: 1.130 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.745 ppm Count: 111 Average Difference: 0.570 +/- 1.657 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 110 Average Difference: -0.105 +/- 0.409 ppm