For BMRB entry 19622: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 117.355 4.421 RESID 1 (Y): HA 4.900 4.900 4.738 0.162 RESID 1 (Y): C 174.477 174.477 175.059 -0.582 RESID 1 (Y): CA 57.340 57.340 57.038 0.302 RESID 1 (Y): CB 40.147 40.147 41.807 -1.660 RESID 1 (Y): H 8.204 8.204 8.502 -0.298 RESID 2 (K): N 122.911 122.911 124.115 -1.204 RESID 2 (K): HA 4.719 4.719 4.852 -0.133 RESID 2 (K): C 176.369 176.369 175.488 0.881 RESID 2 (K): CA 55.408 55.408 55.908 -0.500 RESID 2 (K): CB 32.636 32.636 33.196 -0.560 RESID 2 (K): H 9.291 9.291 9.476 -0.185 RESID 3 (V): N 128.453 128.453 127.998 0.455 RESID 3 (V): HA 4.974 4.974 5.194 -0.220 RESID 3 (V): C 175.283 175.283 174.317 0.966 RESID 3 (V): CA 60.401 60.401 59.405 0.996 RESID 3 (V): CB 33.332 33.332 34.971 -1.639 RESID 3 (V): H 9.268 9.268 8.972 0.296 RESID 4 (T): N 126.298 126.298 126.404 -0.106 RESID 4 (T): HA 4.316 4.316 4.657 -0.341 RESID 4 (T): C 172.907 172.907 174.147 -1.240 RESID 4 (T): CA 63.342 63.342 63.065 0.277 RESID 4 (T): CB 69.170 69.170 68.516 0.654 RESID 4 (T): H 9.623 9.623 9.057 0.566 RESID 5 (L): N 130.058 130.058 130.590 -0.532 RESID 5 (L): HA 5.173 5.173 4.837 0.336 RESID 5 (L): C 174.969 174.969 176.016 -1.047 RESID 5 (L): CA 52.721 52.721 54.416 -1.695 RESID 5 (L): CB 41.530 41.530 43.297 -1.767 RESID 5 (L): H 9.554 9.554 9.344 0.210 RESID 6 (K): N 124.882 124.882 126.555 -1.673 RESID 6 (K): HA 4.884 4.884 4.531 0.353 RESID 6 (K): C 175.730 175.730 175.826 -0.096 RESID 6 (K): CA 55.335 55.335 55.494 -0.159 RESID 6 (K): CB 31.006 31.006 32.865 -1.859 RESID 6 (K): H 9.072 9.072 9.021 0.051 RESID 7 (T): N 117.987 117.987 118.256 -0.269 RESID 7 (T): HA 5.708 5.708 5.354 0.354 RESID 7 (T): CA 59.875 59.875 58.260 1.615 RESID 7 (T): CB 69.582 69.582 69.969 -0.387 RESID 7 (T): H 7.750 7.750 8.674 -0.924 RESID 8 (P): HA 4.334 4.334 4.297 0.037 RESID 8 (P): C 177.136 177.136 177.474 -0.338 RESID 8 (P): CA 64.777 64.777 65.163 -0.386 RESID 8 (P): CB 31.734 31.734 31.578 0.157 RESID 9 (S): N 109.200 109.200 112.414 -3.214 RESID 9 (S): HA 4.629 4.629 4.414 0.215 RESID 9 (S): C 173.571 173.571 174.763 -1.192 RESID 9 (S): CA 57.371 57.371 59.268 -1.897 RESID 9 (S): CB 63.513 63.513 64.053 -0.540 RESID 9 (S): H 7.739 7.739 8.404 -0.665 RESID 10 (G): N 110.027 110.027 108.743 1.284 RESID 10 (G): C 174.096 174.096 171.336 2.760 RESID 10 (G): CA 43.987 43.987 44.905 -0.918 RESID 10 (G): H 7.526 7.526 7.422 0.104 RESID 11 (D): N 123.154 123.154 118.372 4.782 RESID 11 (D): HA 5.670 5.670 5.728 -0.057 RESID 11 (D): C 176.750 176.750 175.489 1.261 RESID 11 (D): CA 53.710 53.710 52.905 0.805 RESID 11 (D): CB 41.085 41.085 42.850 -1.765 RESID 11 (D): H 8.808 8.808 8.316 0.492 RESID 12 (K): N 123.685 123.685 123.854 -0.169 RESID 12 (K): HA 4.678 4.678 4.754 -0.076 RESID 12 (K): C 174.777 174.777 175.312 -0.535 RESID 12 (K): CA 55.024 55.024 55.011 0.013 RESID 12 (K): CB 36.206 36.206 36.205 0.001 RESID 12 (K): H 9.108 9.108 8.951 0.157 RESID 13 (T): N 122.136 122.136 122.958 -0.822 RESID 13 (T): HA 5.314 5.314 4.827 0.487 RESID 13 (T): C 174.082 174.082 174.591 -0.509 RESID 13 (T): CA 62.397 62.397 63.494 -1.097 RESID 13 (T): CB 69.809 69.809 68.901 0.908 RESID 13 (T): H 8.935 8.935 8.552 0.383 RESID 14 (I): N 122.466 122.466 121.482 0.984 RESID 14 (I): HA 4.828 4.828 4.680 0.148 RESID 14 (I): C 174.083 174.083 173.874 0.209 RESID 14 (I): CA 58.456 58.456 58.648 -0.192 RESID 14 (I): CB 41.510 41.510 41.755 -0.245 RESID 14 (I): H 9.113 9.113 8.882 0.231 RESID 15 (E): N 121.208 121.208 121.972 -0.764 RESID 15 (E): HA 4.928 4.928 5.179 -0.251 RESID 15 (E): C 175.553 175.553 175.490 0.063 RESID 15 (E): CA 55.179 55.179 55.192 -0.013 RESID 15 (E): CB 31.093 31.093 30.278 0.815 RESID 15 (E): H 8.510 8.510 8.561 -0.051 RESID 16 (C): N 125.232 125.232 124.531 0.701 RESID 16 (C): HA 5.086 5.086 4.905 0.181 RESID 16 (C): CA 55.661 55.661 55.440 0.221 RESID 16 (C): CB 31.298 31.298 29.420 1.878 RESID 16 (C): H 9.306 9.306 8.447 0.859 RESID 17 (P): HA 4.535 4.535 4.301 0.234 RESID 17 (P): C 175.733 175.733 176.477 -0.744 RESID 17 (P): CA 62.890 62.890 63.374 -0.484 RESID 17 (P): CB 33.142 33.142 32.229 0.913 RESID 18 (A): N 120.277 120.277 120.243 0.034 RESID 18 (A): HA 4.252 4.252 4.265 -0.013 RESID 18 (A): C 177.177 177.177 176.874 0.303 RESID 18 (A): CA 53.953 53.953 53.519 0.434 RESID 18 (A): CB 19.449 19.449 18.875 0.574 RESID 18 (A): H 8.622 8.622 8.459 0.163 RESID 19 (D): N 112.081 112.081 110.540 1.541 RESID 19 (D): HA 4.123 4.123 4.102 0.021 RESID 19 (D): C 175.263 175.263 175.302 -0.039 RESID 19 (D): CA 52.705 52.705 52.986 -0.281 RESID 19 (D): CB 39.747 39.747 42.150 -2.403 RESID 19 (D): H 7.950 7.950 7.708 0.242 RESID 20 (T): N 117.760 117.760 117.921 -0.161 RESID 20 (T): HA 4.555 4.555 4.245 0.310 RESID 20 (T): C 171.521 171.521 173.472 -1.951 RESID 20 (T): CA 61.849 61.849 61.404 0.445 RESID 20 (T): CB 72.498 72.498 70.405 2.093 RESID 20 (T): H 7.550 7.550 6.857 0.693 RESID 21 (Y): N 124.181 124.181 125.384 -1.203 RESID 21 (Y): HA 4.690 4.690 4.761 -0.071 RESID 21 (Y): C 171.626 171.626 177.517 -5.891 RESID 21 (Y): CA 55.120 55.120 59.437 -4.317 RESID 21 (Y): CB 38.570 38.570 38.163 0.407 RESID 21 (Y): H 8.594 8.594 8.607 -0.013 RESID 22 (I): N 120.076 120.076 123.539 -3.463 RESID 22 (I): HA 3.715 3.715 3.717 -0.002 RESID 22 (I): C 177.421 177.421 178.049 -0.628 RESID 22 (I): CA 65.441 65.441 65.718 -0.277 RESID 22 (I): CB 38.297 38.297 37.916 0.381 RESID 22 (I): H 9.140 9.140 8.953 0.187 RESID 23 (L): N 115.378 115.378 117.170 -1.792 RESID 23 (L): HA 3.869 3.869 3.798 0.071 RESID 23 (L): C 176.741 176.741 178.460 -1.719 RESID 23 (L): CA 57.892 57.892 57.815 0.077 RESID 23 (L): CB 42.629 42.629 40.163 2.466 RESID 23 (L): H 7.382 7.382 7.563 -0.181 RESID 24 (D): N 116.687 116.687 119.983 -3.296 RESID 24 (D): HA 4.314 4.314 4.211 0.103 RESID 24 (D): C 178.902 178.902 178.045 0.857 RESID 24 (D): CA 57.792 57.792 57.893 -0.101 RESID 24 (D): CB 39.971 39.971 40.942 -0.971 RESID 24 (D): H 6.747 6.747 8.332 -1.585 RESID 25 (A): N 122.742 122.742 122.402 0.340 RESID 25 (A): HA 4.231 4.231 4.051 0.180 RESID 25 (A): C 180.559 180.559 179.324 1.235 RESID 25 (A): CA 54.890 54.890 54.511 0.378 RESID 25 (A): CB 19.192 19.192 18.364 0.828 RESID 25 (A): H 8.045 8.045 7.537 0.508 RESID 26 (A): N 122.264 122.264 122.761 -0.497 RESID 26 (A): HA 3.944 3.944 3.930 0.014 RESID 26 (A): C 179.219 179.219 179.292 -0.073 RESID 26 (A): CA 55.425 55.425 55.391 0.034 RESID 26 (A): CB 18.695 18.695 18.571 0.124 RESID 26 (A): H 8.701 8.701 8.461 0.240 RESID 27 (E): N 119.508 119.508 118.095 1.413 RESID 27 (E): HA 4.303 4.303 4.071 0.233 RESID 27 (E): C 169.931 169.931 178.583 -8.652 RESID 27 (E): CA 59.543 59.543 58.499 1.044 RESID 27 (E): CB 29.458 29.458 29.148 0.310 RESID 27 (E): H 8.567 8.567 8.214 0.353 RESID 28 (E): N 122.658 122.658 120.398 2.260 RESID 28 (E): HA 4.105 4.105 4.053 0.052 RESID 28 (E): C 177.634 177.634 177.733 -0.099 RESID 28 (E): CA 59.264 59.264 58.518 0.746 RESID 28 (E): CB 29.055 29.055 29.528 -0.473 RESID 28 (E): H 8.164 8.164 7.649 0.515 RESID 29 (A): N 119.216 119.216 118.579 0.637 RESID 29 (A): HA 4.476 4.476 4.165 0.311 RESID 29 (A): C 177.282 177.282 177.898 -0.616 RESID 29 (A): CA 52.052 52.052 53.206 -1.154 RESID 29 (A): CB 19.115 19.115 19.733 -0.618 RESID 29 (A): H 7.433 7.433 7.970 -0.537 RESID 30 (G): N 106.654 106.654 104.985 1.669 RESID 30 (G): C 174.629 174.629 174.545 0.084 RESID 30 (G): CA 45.391 45.391 44.646 0.745 RESID 30 (G): H 7.932 7.932 7.660 0.272 RESID 31 (L): N 121.203 121.203 120.354 0.849 RESID 31 (L): HA 4.456 4.456 4.519 -0.063 RESID 31 (L): C 175.406 175.406 177.900 -2.494 RESID 31 (L): CA 54.656 54.656 53.998 0.658 RESID 31 (L): CB 42.629 42.629 42.236 0.393 RESID 31 (L): H 8.078 8.078 7.511 0.567 RESID 32 (D): N 121.884 121.884 121.465 0.419 RESID 32 (D): HA 4.909 4.909 4.609 0.300 RESID 32 (D): C 174.882 174.882 175.266 -0.384 RESID 32 (D): CA 53.119 53.119 53.275 -0.156 RESID 32 (D): CB 41.068 41.068 38.811 2.257 RESID 32 (D): H 8.418 8.418 8.696 -0.278 RESID 33 (L): N 124.734 124.734 121.644 3.090 RESID 33 (L): HA 4.665 4.665 4.413 0.252 RESID 33 (L): CA 51.940 51.940 52.865 -0.925 RESID 33 (L): CB 42.403 42.403 42.919 -0.516 RESID 33 (L): H 8.088 8.088 7.539 0.549 RESID 34 (P): HA 4.372 4.372 4.500 -0.128 RESID 34 (P): CA 62.760 62.760 62.988 -0.228 RESID 34 (P): CB 32.298 32.298 32.116 0.182 RESID 46 (A): HA 4.729 4.729 4.409 0.320 RESID 46 (A): C 178.058 178.058 177.564 0.494 RESID 46 (A): CA 53.204 53.204 51.623 1.581 RESID 46 (A): CB 18.088 18.088 19.270 -1.183 RESID 47 (G): N 112.650 112.650 111.526 1.124 RESID 47 (G): C 178.913 178.913 172.850 6.063 RESID 47 (G): CA 44.047 44.047 44.634 -0.587 RESID 47 (G): H 9.815 9.815 8.389 1.426 RESID 48 (K): N 120.076 120.076 119.087 0.989 RESID 48 (K): HA 4.936 4.936 4.985 -0.049 RESID 48 (K): C 175.432 175.432 175.567 -0.135 RESID 48 (K): CA 54.866 54.866 53.634 1.232 RESID 48 (K): CB 36.588 36.588 35.155 1.433 RESID 48 (K): H 9.129 9.129 8.964 0.165 RESID 49 (V): N 127.642 127.642 125.996 1.646 RESID 49 (V): HA 3.940 3.940 3.948 -0.008 RESID 49 (V): C 175.133 175.133 175.518 -0.385 RESID 49 (V): CA 63.365 63.365 63.099 0.266 RESID 49 (V): CB 31.981 31.981 31.417 0.564 RESID 49 (V): H 9.523 9.523 7.895 1.628 RESID 50 (A): N 102.132 102.132 131.789 -29.657 RESID 50 (A): HA 4.433 4.433 4.229 0.204 RESID 50 (A): C 177.108 177.108 176.597 0.511 RESID 50 (A): CA 52.234 52.234 53.553 -1.319 RESID 50 (A): CB 19.925 19.925 19.613 0.312 RESID 50 (A): H 8.792 8.792 8.699 0.093 RESID 51 (A): N 119.480 119.480 118.882 0.598 RESID 51 (A): HA 4.500 4.500 4.667 -0.167 RESID 51 (A): C 176.563 176.563 176.759 -0.196 RESID 51 (A): CA 52.396 52.396 50.912 1.484 RESID 51 (A): CB 21.708 21.708 20.845 0.863 RESID 51 (A): H 7.745 7.745 7.990 -0.245 RESID 52 (G): N 108.710 108.710 107.587 1.123 RESID 52 (G): C 172.018 172.018 173.777 -1.759 RESID 52 (G): CA 44.029 44.029 45.245 -1.216 RESID 52 (G): H 8.516 8.516 8.516 0.000 RESID 53 (T): N 106.654 106.654 110.535 -3.881 RESID 53 (T): HA 4.707 4.707 4.636 0.071 RESID 53 (T): C 173.198 173.198 172.746 0.452 RESID 53 (T): CA 59.740 59.740 59.670 0.070 RESID 53 (T): CB 72.296 72.296 72.292 0.004 RESID 53 (T): H 7.932 7.932 7.916 0.016 RESID 54 (V): N 110.217 110.217 114.702 -4.485 RESID 54 (V): HA 5.030 5.030 4.798 0.232 RESID 54 (V): C 174.681 174.681 174.011 0.670 RESID 54 (V): CA 58.343 58.343 59.381 -1.038 RESID 54 (V): CB 36.031 36.031 35.422 0.609 RESID 54 (V): H 8.211 8.211 8.148 0.063 RESID 55 (D): N 121.085 121.085 120.995 0.090 RESID 55 (D): HA 5.019 5.019 4.777 0.242 RESID 55 (D): C 175.900 175.900 175.106 0.794 RESID 55 (D): CA 53.179 53.179 53.519 -0.340 RESID 55 (D): CB 43.430 43.430 40.880 2.550 RESID 55 (D): H 9.535 9.535 8.816 0.719 RESID 56 (Q): N 124.248 124.248 125.176 -0.928 RESID 56 (Q): HA 5.532 5.532 4.890 0.642 RESID 56 (Q): C 176.233 176.233 176.050 0.183 RESID 56 (Q): CA 53.067 53.067 54.416 -1.349 RESID 56 (Q): CB 28.423 28.423 29.067 -0.644 RESID 56 (Q): H 9.270 9.270 7.883 1.387 RESID 57 (S): N 118.299 118.299 117.658 0.641 RESID 57 (S): HA 4.234 4.234 4.132 0.102 RESID 57 (S): C 175.154 175.154 174.143 1.011 RESID 57 (S): CA 62.676 62.676 60.968 1.708 RESID 57 (S): CB 63.213 63.213 63.129 0.084 RESID 57 (S): H 8.491 8.491 8.433 0.058 RESID 58 (D): N 119.055 119.055 117.393 1.662 RESID 58 (D): HA 4.719 4.719 4.790 -0.071 RESID 58 (D): C 176.196 176.196 174.878 1.318 RESID 58 (D): CA 55.408 55.408 53.626 1.782 RESID 58 (D): CB 40.293 40.293 42.056 -1.763 RESID 58 (D): H 8.885 8.885 7.972 0.913 RESID 59 (Q): N 122.287 122.287 120.782 1.505 RESID 59 (Q): HA 4.215 4.215 4.466 -0.251 RESID 59 (Q): C 174.169 174.169 175.294 -1.125 RESID 59 (Q): CA 55.943 55.943 55.465 0.478 RESID 59 (Q): CB 29.290 29.290 30.294 -1.004 RESID 59 (Q): H 8.394 8.394 8.643 -0.249 RESID 60 (S): N 113.844 113.844 114.072 -0.228 RESID 60 (S): HA 4.729 4.729 4.195 0.534 RESID 60 (S): C 173.467 173.467 175.290 -1.823 RESID 60 (S): CA 58.201 58.201 59.164 -0.963 RESID 60 (S): CB 65.221 65.221 63.449 1.772 RESID 60 (S): H 8.871 8.871 7.893 0.978 RESID 61 (F): N 123.610 123.610 120.118 3.492 RESID 61 (F): HA 4.397 4.397 4.140 0.257 RESID 61 (F): C 176.268 176.268 173.845 2.423 RESID 61 (F): CA 60.986 60.986 60.273 0.713 RESID 61 (F): CB 43.362 43.362 38.376 4.986 RESID 61 (F): H 7.691 7.691 8.699 -1.008 RESID 62 (L): N 121.203 121.203 122.419 -1.216 RESID 62 (L): HA 4.346 4.346 4.242 0.104 RESID 62 (L): C 177.920 177.920 174.924 2.996 RESID 62 (L): CA 54.152 54.152 54.503 -0.351 RESID 62 (L): CB 42.638 42.638 43.435 -0.797 RESID 62 (L): H 10.705 10.705 8.103 2.602 RESID 63 (D): N 121.418 121.418 123.562 -2.144 RESID 63 (D): HA 4.680 4.680 4.790 -0.110 RESID 63 (D): C 176.479 176.479 176.516 -0.037 RESID 63 (D): CA 51.738 51.738 53.047 -1.309 RESID 63 (D): CB 41.706 41.706 44.333 -2.627 RESID 63 (D): H 8.672 8.672 8.130 0.542 RESID 64 (D): N 117.220 117.220 120.828 -3.608 RESID 64 (D): HA 4.283 4.283 4.258 0.025 RESID 64 (D): C 179.309 179.309 178.134 1.175 RESID 64 (D): CA 57.917 57.917 58.222 -0.305 RESID 64 (D): CB 40.862 40.862 41.236 -0.374 RESID 64 (D): H 8.282 8.282 8.697 -0.415 RESID 65 (A): N 125.398 125.398 121.093 4.305 RESID 65 (A): HA 4.137 4.137 4.108 0.029 RESID 65 (A): C 180.917 180.917 179.924 0.993 RESID 65 (A): CA 54.858 54.858 54.743 0.115 RESID 65 (A): CB 17.749 17.749 18.193 -0.444 RESID 65 (A): H 8.215 8.215 8.385 -0.170 RESID 66 (Q): N 119.386 119.386 116.364 3.022 RESID 66 (Q): HA 4.315 4.315 4.150 0.165 RESID 66 (Q): C 180.587 180.587 178.125 2.462 RESID 66 (Q): CA 59.051 59.051 58.044 1.007 RESID 66 (Q): CB 28.727 28.727 28.376 0.351 RESID 66 (Q): H 8.821 8.821 7.745 1.076 RESID 67 (M): N 118.975 118.975 120.711 -1.736 RESID 67 (M): HA 4.432 4.432 4.485 -0.053 RESID 67 (M): C 181.267 181.267 178.295 2.972 RESID 67 (M): CA 59.988 59.988 57.598 2.390 RESID 67 (M): CB 33.535 33.535 32.304 1.231 RESID 67 (M): H 8.504 8.504 7.824 0.680 RESID 68 (G): N 110.904 110.904 105.552 5.352 RESID 68 (G): C 174.778 174.778 175.732 -0.954 RESID 68 (G): CA 46.687 46.687 46.453 0.234 RESID 68 (G): H 8.697 8.697 8.006 0.691 RESID 69 (N): N 118.203 118.203 118.154 0.049 RESID 69 (N): HA 4.892 4.892 4.581 0.311 RESID 69 (N): C 174.610 174.610 174.756 -0.146 RESID 69 (N): CA 53.121 53.121 52.550 0.571 RESID 69 (N): CB 39.395 39.395 38.921 0.474 RESID 69 (N): H 7.536 7.536 7.483 0.053 RESID 70 (G): N 104.994 104.994 106.029 -1.035 RESID 70 (G): C 174.423 174.423 173.498 0.925 RESID 70 (G): CA 45.178 45.178 44.600 0.578 RESID 70 (G): H 7.725 7.725 6.987 0.738 RESID 71 (F): N 117.987 117.987 119.459 -1.472 RESID 71 (F): HA 5.041 5.041 4.894 0.147 RESID 71 (F): C 175.618 175.618 174.307 1.311 RESID 71 (F): CA 60.490 60.490 55.877 4.613 RESID 71 (F): CB 39.860 39.860 41.349 -1.489 RESID 71 (F): H 7.750 7.750 7.956 -0.206 RESID 72 (V): N 117.069 117.069 116.770 0.299 RESID 72 (V): HA 5.073 5.073 4.655 0.418 RESID 72 (V): CA 57.273 57.273 60.028 -2.755 RESID 72 (V): CB 34.219 34.219 35.933 -1.714 RESID 72 (V): H 8.578 8.578 9.177 -0.599 RESID 76 (V): HA 2.939 2.939 3.918 -0.979 RESID 76 (V): C 172.825 172.825 173.586 -0.761 RESID 76 (V): CA 59.273 59.273 61.007 -1.734 RESID 76 (V): CB 31.330 31.330 31.683 -0.353 RESID 77 (A): N 120.939 120.939 120.987 -0.048 RESID 77 (A): HA 5.141 5.141 5.252 -0.111 RESID 77 (A): C 175.744 175.744 175.179 0.565 RESID 77 (A): CA 49.687 49.687 51.316 -1.629 RESID 77 (A): CB 22.339 22.339 22.174 0.165 RESID 77 (A): H 6.318 6.318 7.461 -1.143 RESID 78 (Y): N 122.466 122.466 117.463 5.003 RESID 78 (Y): HA 5.380 5.380 5.043 0.337 RESID 78 (Y): CA 54.396 54.396 54.444 -0.048 RESID 78 (Y): CB 39.660 39.660 39.420 0.240 RESID 78 (Y): H 9.113 9.113 7.574 1.539 RESID 79 (P): HA 4.744 4.744 4.703 0.041 RESID 79 (P): C 176.434 176.434 176.862 -0.428 RESID 79 (P): CA 63.345 63.345 62.925 0.420 RESID 79 (P): CB 31.141 31.141 31.699 -0.558 RESID 80 (T): N 110.712 110.712 114.188 -3.476 RESID 80 (T): HA 4.204 4.204 4.012 0.192 RESID 80 (T): C 171.733 171.733 174.157 -2.424 RESID 80 (T): CA 60.121 60.121 62.255 -2.134 RESID 80 (T): CB 68.267 68.267 69.099 -0.832 RESID 80 (T): H 8.470 8.470 8.037 0.433 RESID 81 (S): N 114.994 114.994 114.668 0.326 RESID 81 (S): HA 3.869 3.869 4.436 -0.567 RESID 81 (S): C 172.754 172.754 171.900 0.854 RESID 81 (S): CA 57.892 57.892 56.994 0.898 RESID 81 (S): CB 66.405 66.405 64.964 1.441 RESID 81 (S): H 7.604 7.604 7.094 0.510 RESID 82 (D): N 120.462 120.462 123.386 -2.924 RESID 82 (D): HA 5.164 5.164 4.931 0.233 RESID 82 (D): C 178.987 178.987 176.054 2.933 RESID 82 (D): CA 56.313 56.313 55.446 0.867 RESID 82 (D): CB 39.386 39.386 40.864 -1.478 RESID 82 (D): H 8.690 8.690 8.611 0.079 RESID 83 (C): N 120.974 120.974 120.568 0.406 RESID 83 (C): HA 5.139 5.139 4.853 0.286 RESID 83 (C): C 172.614 172.614 173.258 -0.644 RESID 83 (C): CA 56.370 56.370 56.024 0.346 RESID 83 (C): CB 31.550 31.550 31.594 -0.044 RESID 83 (C): H 8.922 8.922 8.612 0.310 RESID 84 (T): N 116.819 116.819 116.507 0.312 RESID 84 (T): HA 5.464 5.464 4.877 0.587 RESID 84 (T): C 173.477 173.477 172.881 0.596 RESID 84 (T): CA 61.171 61.171 62.156 -0.985 RESID 84 (T): CB 70.791 70.791 70.786 0.005 RESID 84 (T): H 8.637 8.637 8.132 0.505 RESID 85 (I): N 127.705 127.705 126.619 1.086 RESID 85 (I): HA 4.831 4.831 4.984 -0.153 RESID 85 (I): C 174.828 174.828 175.504 -0.676 RESID 85 (I): CA 57.901 57.901 57.968 -0.066 RESID 85 (I): CB 41.567 41.567 39.181 2.386 RESID 85 (I): H 9.433 9.433 9.119 0.314 RESID 86 (Q): N 128.424 128.424 128.004 0.420 RESID 86 (Q): HA 5.081 5.081 4.650 0.431 RESID 86 (Q): C 176.145 176.145 177.136 -0.991 RESID 86 (Q): CA 54.821 54.821 57.319 -2.498 RESID 86 (Q): CB 29.689 29.689 30.606 -0.917 RESID 86 (Q): H 9.533 9.533 9.064 0.469 RESID 87 (T): N 117.634 117.634 119.793 -2.159 RESID 87 (T): HA 4.600 4.600 4.531 0.069 RESID 87 (T): C 175.822 175.822 176.615 -0.793 RESID 87 (T): CA 62.643 62.643 63.634 -0.991 RESID 87 (T): CB 68.604 68.604 69.077 -0.473 RESID 87 (T): H 8.292 8.292 8.987 -0.695 RESID 88 (H): N 117.083 117.083 119.559 -2.476 RESID 88 (H): HA 4.580 4.580 4.599 -0.019 RESID 88 (H): C 177.884 177.884 175.091 2.793 RESID 88 (H): CA 58.580 58.580 56.982 1.598 RESID 88 (H): CB 26.340 26.340 28.085 -1.745 RESID 88 (H): H 9.658 9.658 8.885 0.773 RESID 89 (Q): N 112.869 112.869 118.435 -5.566 RESID 89 (Q): HA 4.735 4.735 4.583 0.152 RESID 89 (Q): C 175.239 175.239 176.502 -1.263 RESID 89 (Q): CA 53.949 53.949 54.967 -1.018 RESID 89 (Q): CB 29.312 29.312 27.600 1.712 RESID 89 (Q): H 7.591 7.591 7.788 -0.197 RESID 90 (E): N 122.583 122.583 121.273 1.310 RESID 90 (E): HA 3.588 3.588 4.168 -0.580 RESID 90 (E): C 177.210 177.210 178.137 -0.927 RESID 90 (E): CA 61.485 61.485 59.529 1.956 RESID 90 (E): CB 29.147 29.147 28.254 0.893 RESID 90 (E): H 8.327 8.327 7.749 0.578 RESID 91 (E): N 115.209 115.209 120.831 -5.622 RESID 91 (E): HA 4.041 4.041 4.096 -0.055 RESID 91 (E): C 179.055 179.055 177.964 1.091 RESID 91 (E): CA 59.647 59.647 58.644 1.004 RESID 91 (E): CB 28.826 28.826 29.215 -0.389 RESID 91 (E): H 8.666 8.666 8.500 0.166 RESID 92 (A): N 121.790 121.790 120.479 1.311 RESID 92 (A): HA 4.212 4.212 3.727 0.485 RESID 92 (A): C 179.762 179.762 179.258 0.504 RESID 92 (A): CA 54.200 54.200 54.428 -0.228 RESID 92 (A): CB 16.917 16.917 17.882 -0.965 RESID 92 (A): H 7.628 7.628 7.951 -0.323 RESID 93 (L): N 119.699 119.699 117.165 2.534 RESID 93 (L): HA 3.263 3.263 3.795 -0.532 RESID 93 (L): C 177.803 177.803 177.043 0.760 RESID 93 (L): CA 57.031 57.031 57.267 -0.237 RESID 93 (L): CB 41.310 41.310 41.782 -0.472 RESID 93 (L): H 7.694 7.694 7.359 0.335 RESID 94 (Y): N 116.307 116.307 119.247 -2.940 RESID 94 (Y): HA 4.374 4.374 4.267 0.107 RESID 94 (Y): C 176.548 176.548 176.674 -0.126 RESID 94 (Y): CA 58.822 58.822 59.343 -0.521 RESID 94 (Y): CB 38.500 38.500 40.020 -1.520 RESID 94 (Y): H 7.343 7.343 7.528 -0.185 RESID 95 (E): N 120.194 120.194 115.928 4.266 RESID 95 (E): HA 4.161 4.161 4.155 0.006 RESID 95 (E): C 176.704 176.704 175.006 1.698 RESID 95 (E): CA 57.795 57.795 55.917 1.878 RESID 95 (E): CB 30.121 30.121 30.784 -0.663 RESID 95 (E): H 7.707 7.707 7.717 -0.010 RESID 96 (N): N 118.074 118.074 115.744 2.330 RESID 96 (N): HA 4.580 4.580 4.126 0.454 RESID 96 (N): C 176.061 176.061 174.525 1.536 RESID 96 (N): CA 54.092 54.092 53.080 1.012 RESID 96 (N): CB 38.864 38.864 37.560 1.304 RESID 96 (N): H 8.195 8.195 7.771 0.424 RESID 97 (L): N 120.760 120.760 122.143 -1.383 RESID 97 (L): HA 4.142 4.142 4.111 0.031 RESID 97 (L): C 177.094 177.094 175.893 1.201 RESID 97 (L): CA 55.429 55.429 54.448 0.981 RESID 97 (L): CB 42.562 42.562 41.982 0.580 RESID 97 (L): H 7.912 7.912 7.984 -0.072 RESID 98 (Y): N 118.892 118.892 115.037 3.855 RESID 98 (Y): HA 4.520 4.520 4.178 0.342 RESID 98 (Y): C 175.296 175.296 175.151 0.145 RESID 98 (Y): CA 57.640 57.640 58.464 -0.824 RESID 98 (Y): CB 38.660 38.660 35.691 2.969 RESID 98 (Y): H 7.898 7.898 7.652 0.246 RESID 99 (F): N 121.225 121.225 118.956 2.269 RESID 99 (F): HA 4.478 4.478 4.756 -0.278 RESID 99 (F): C 174.558 174.558 176.950 -2.392 RESID 99 (F): CA 58.151 58.151 57.195 0.956 RESID 99 (F): CB 39.561 39.561 39.798 -0.237 RESID 99 (F): H 7.931 7.931 7.645 0.286 N HA C CA CB H RESID 2 (K): -1.204 -0.133 0.881 -0.500 -0.560 -0.185 RESID 3 (V): 0.455 -0.220 0.966 0.996 -1.639 0.296 RESID 4 (T): -0.106 -0.341 -1.240 0.277 0.654 0.566 RESID 5 (L): -0.532 0.336 -1.047 -1.695 -1.767 0.210 RESID 6 (K): -1.673 0.353 -0.096 -0.159 -1.859 0.051 RESID 7 (T): -0.269 0.354 ----- 1.615 -0.387 -0.924 RESID 8 (P): ----- 0.037 -0.338 -0.386 0.157 ----- RESID 9 (S): -3.214 0.215 -1.192 -1.897 -0.540 -0.665 RESID 10 (G): 1.284 ----- 2.760 -0.918 ----- 0.104 RESID 11 (D): 4.782 -0.057 1.261 0.805 -1.765 0.492 RESID 12 (K): -0.169 -0.076 -0.535 0.013 0.001 0.157 RESID 13 (T): -0.822 0.487 -0.509 -1.097 0.908 0.383 RESID 14 (I): 0.984 0.148 0.209 -0.192 -0.245 0.231 RESID 15 (E): -0.764 -0.251 0.063 -0.013 0.815 -0.051 RESID 16 (C): 0.701 0.181 ----- 0.221 1.878 0.859 RESID 17 (P): ----- 0.234 -0.744 -0.484 0.913 ----- RESID 18 (A): 0.034 -0.013 0.303 0.434 0.574 0.163 RESID 19 (D): 1.541 0.021 -0.039 -0.281 -2.403 0.242 RESID 20 (T): -0.161 0.310 -1.951 0.445 2.093 0.693 RESID 21 (Y): -1.203 -0.071 -5.891 -4.317 0.407 -0.013 RESID 22 (I): -3.463 -0.002 -0.628 -0.277 0.381 0.187 RESID 23 (L): -1.792 0.071 -1.719 0.077 2.466 -0.181 RESID 24 (D): -3.296 0.103 0.857 -0.101 -0.971 -1.585 RESID 25 (A): 0.340 0.180 1.235 0.378 0.828 0.508 RESID 26 (A): -0.497 0.014 -0.073 0.034 0.124 0.240 RESID 27 (E): 1.413 0.233 -8.652 1.044 0.310 0.353 RESID 28 (E): 2.260 0.052 -0.099 0.746 -0.473 0.515 RESID 29 (A): 0.637 0.311 -0.616 -1.154 -0.618 -0.537 RESID 30 (G): 1.669 ----- 0.084 0.745 ----- 0.272 RESID 31 (L): 0.849 -0.063 -2.494 0.658 0.393 0.567 RESID 32 (D): 0.419 0.300 -0.384 -0.156 2.257 -0.278 RESID 33 (L): 3.090 0.252 ----- -0.925 -0.516 0.549 RESID 34 (P): ----- -0.128 ----- -0.228 0.182 ----- RESID 46 (A): ----- 0.320 0.494 1.581 -1.183 ----- RESID 47 (G): 1.124 ----- 6.063 -0.587 ----- 1.426 RESID 48 (K): 0.989 -0.049 -0.135 1.232 1.433 0.165 RESID 49 (V): 1.646 -0.008 -0.385 0.266 0.564 1.628 RESID 50 (A): -29.657 0.204 0.511 -1.319 0.312 0.093 RESID 51 (A): 0.598 -0.167 -0.196 1.484 0.863 -0.245 RESID 52 (G): 1.123 ----- -1.759 -1.216 ----- 0.000 RESID 53 (T): -3.881 0.071 0.452 0.070 0.004 0.016 RESID 54 (V): -4.485 0.232 0.670 -1.038 0.609 0.063 RESID 55 (D): 0.090 0.242 0.794 -0.340 2.550 0.719 RESID 56 (Q): -0.928 0.642 0.183 -1.349 -0.644 1.387 RESID 57 (S): 0.641 0.102 1.011 1.708 0.084 0.058 RESID 58 (D): 1.662 -0.071 1.318 1.782 -1.763 0.913 RESID 59 (Q): 1.505 -0.251 -1.125 0.478 -1.004 -0.249 RESID 60 (S): -0.228 0.534 -1.823 -0.963 1.772 0.978 RESID 61 (F): 3.492 0.257 2.423 0.713 4.986 -1.008 RESID 62 (L): -1.216 0.104 2.996 -0.351 -0.797 2.602 RESID 63 (D): -2.144 -0.110 -0.037 -1.309 -2.627 0.542 RESID 64 (D): -3.608 0.025 1.175 -0.305 -0.374 -0.415 RESID 65 (A): 4.305 0.029 0.993 0.115 -0.444 -0.170 RESID 66 (Q): 3.022 0.165 2.462 1.007 0.351 1.076 RESID 67 (M): -1.736 -0.053 2.972 2.390 1.231 0.680 RESID 68 (G): 5.352 ----- -0.954 0.234 ----- 0.691 RESID 69 (N): 0.049 0.311 -0.146 0.571 0.474 0.053 RESID 70 (G): -1.035 ----- 0.925 0.578 ----- 0.738 RESID 71 (F): -1.472 0.147 1.311 4.613 -1.489 -0.206 RESID 72 (V): 0.299 0.418 ----- -2.755 -1.714 -0.599 RESID 76 (V): ----- -0.979 -0.761 -1.734 -0.353 ----- RESID 77 (A): -0.048 -0.111 0.565 -1.629 0.165 -1.143 RESID 78 (Y): 5.003 0.337 ----- -0.048 0.240 1.539 RESID 79 (P): ----- 0.041 -0.428 0.420 -0.558 ----- RESID 80 (T): -3.476 0.192 -2.424 -2.134 -0.832 0.433 RESID 81 (S): 0.326 -0.567 0.854 0.898 1.441 0.510 RESID 82 (D): -2.924 0.233 2.933 0.867 -1.478 0.079 RESID 83 (C): 0.406 0.286 -0.644 0.346 -0.044 0.310 RESID 84 (T): 0.312 0.587 0.596 -0.985 0.005 0.505 RESID 85 (I): 1.086 -0.153 -0.676 -0.066 2.386 0.314 RESID 86 (Q): 0.420 0.431 -0.991 -2.498 -0.917 0.469 RESID 87 (T): -2.159 0.069 -0.793 -0.991 -0.473 -0.695 RESID 88 (H): -2.476 -0.019 2.793 1.598 -1.745 0.773 RESID 89 (Q): -5.566 0.152 -1.263 -1.018 1.712 -0.197 RESID 90 (E): 1.310 -0.580 -0.927 1.956 0.893 0.578 RESID 91 (E): -5.622 -0.055 1.091 1.004 -0.389 0.166 RESID 92 (A): 1.311 0.485 0.504 -0.228 -0.965 -0.323 RESID 93 (L): 2.534 -0.532 0.760 -0.237 -0.472 0.335 RESID 94 (Y): -2.940 0.107 -0.126 -0.521 -1.520 -0.185 RESID 95 (E): 4.266 0.006 1.698 1.878 -0.663 -0.010 RESID 96 (N): 2.330 0.454 1.536 1.012 1.304 0.424 RESID 97 (L): -1.383 0.031 1.201 0.981 0.580 -0.072 RESID 98 (Y): 3.855 0.342 0.145 -0.824 2.969 0.246 RESID 99 (F): 2.269 -0.278 -2.392 0.956 -0.237 0.286 DATA CS_STAT_INFO N RMS: 4.087 ppm Count: 79 Average Difference: 0.252 +/- 4.105 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 91 Average Difference: -0.101 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.853 ppm Count: 79 Average Difference: -0.041 +/- 1.864 ppm DATA CS_STAT_INFO CA RMS: 1.251 ppm Count: 85 Average Difference: -0.004 +/- 1.258 ppm DATA CS_STAT_INFO CB RMS: 1.331 ppm Count: 79 Average Difference: -0.053 +/- 1.338 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 79 Average Difference: -0.230 +/- 0.631 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 117.589 4.187 RESID 1 (Y): HA 4.900 4.900 4.762 0.138 RESID 1 (Y): C 174.477 174.477 175.347 -0.870 RESID 1 (Y): CA 57.340 57.340 57.221 0.119 RESID 1 (Y): CB 40.147 40.147 42.148 -2.001 RESID 1 (Y): H 8.204 8.204 8.716 -0.512 RESID 2 (K): N 122.911 122.911 124.790 -1.879 RESID 2 (K): HA 4.719 4.719 5.190 -0.471 RESID 2 (K): C 176.369 176.369 175.874 0.495 RESID 2 (K): CA 55.408 55.408 56.296 -0.888 RESID 2 (K): CB 32.636 32.636 32.829 -0.193 RESID 2 (K): H 9.291 9.291 9.241 0.050 RESID 3 (V): N 128.453 128.453 126.212 2.241 RESID 3 (V): HA 4.974 4.974 5.004 -0.030 RESID 3 (V): C 175.283 175.283 174.741 0.542 RESID 3 (V): CA 60.401 60.401 59.572 0.829 RESID 3 (V): CB 33.332 33.332 34.794 -1.462 RESID 3 (V): H 9.268 9.268 8.744 0.524 RESID 4 (T): N 126.298 126.298 126.766 -0.468 RESID 4 (T): HA 4.316 4.316 4.590 -0.274 RESID 4 (T): C 172.907 172.907 174.073 -1.166 RESID 4 (T): CA 63.342 63.342 62.603 0.739 RESID 4 (T): CB 69.170 69.170 68.815 0.355 RESID 4 (T): H 9.623 9.623 9.105 0.518 RESID 5 (L): N 130.058 130.058 130.735 -0.677 RESID 5 (L): HA 5.173 5.173 4.875 0.298 RESID 5 (L): C 174.969 174.969 176.096 -1.127 RESID 5 (L): CA 52.721 52.721 54.687 -1.966 RESID 5 (L): CB 41.530 41.530 42.922 -1.392 RESID 5 (L): H 9.554 9.554 9.213 0.341 RESID 6 (K): N 124.882 124.882 125.731 -0.849 RESID 6 (K): HA 4.884 4.884 4.670 0.214 RESID 6 (K): C 175.730 175.730 175.695 0.035 RESID 6 (K): CA 55.335 55.335 55.325 0.010 RESID 6 (K): CB 31.006 31.006 32.831 -1.825 RESID 6 (K): H 9.072 9.072 8.707 0.365 RESID 7 (T): N 117.987 117.987 118.243 -0.256 RESID 7 (T): HA 5.708 5.708 5.391 0.317 RESID 7 (T): CA 59.875 59.875 58.361 1.514 RESID 7 (T): CB 69.582 69.582 69.920 -0.338 RESID 7 (T): H 7.750 7.750 8.391 -0.641 RESID 8 (P): HA 4.334 4.334 4.376 -0.042 RESID 8 (P): C 177.136 177.136 176.818 0.318 RESID 8 (P): CA 64.777 64.777 64.985 -0.208 RESID 8 (P): CB 31.734 31.734 31.519 0.215 RESID 9 (S): N 109.200 109.200 111.563 -2.363 RESID 9 (S): HA 4.629 4.629 4.469 0.160 RESID 9 (S): C 173.571 173.571 174.801 -1.230 RESID 9 (S): CA 57.371 57.371 58.944 -1.573 RESID 9 (S): CB 63.513 63.513 64.676 -1.163 RESID 9 (S): H 7.739 7.739 7.886 -0.147 RESID 10 (G): N 110.027 110.027 109.438 0.589 RESID 10 (G): C 174.096 174.096 171.533 2.563 RESID 10 (G): CA 43.987 43.987 44.573 -0.586 RESID 10 (G): H 7.526 7.526 7.538 -0.012 RESID 11 (D): N 123.154 123.154 118.438 4.716 RESID 11 (D): HA 5.670 5.670 5.734 -0.064 RESID 11 (D): C 176.750 176.750 175.718 1.032 RESID 11 (D): CA 53.710 53.710 53.246 0.464 RESID 11 (D): CB 41.085 41.085 42.304 -1.219 RESID 11 (D): H 8.808 8.808 8.361 0.447 RESID 12 (K): N 123.685 123.685 123.366 0.319 RESID 12 (K): HA 4.678 4.678 4.668 0.010 RESID 12 (K): C 174.777 174.777 175.307 -0.530 RESID 12 (K): CA 55.024 55.024 54.822 0.202 RESID 12 (K): CB 36.206 36.206 36.044 0.162 RESID 12 (K): H 9.108 9.108 8.871 0.237 RESID 13 (T): N 122.136 122.136 122.707 -0.571 RESID 13 (T): HA 5.314 5.314 4.774 0.540 RESID 13 (T): C 174.082 174.082 174.740 -0.658 RESID 13 (T): CA 62.397 62.397 62.973 -0.576 RESID 13 (T): CB 69.809 69.809 68.756 1.053 RESID 13 (T): H 8.935 8.935 8.503 0.432 RESID 14 (I): N 122.466 122.466 121.222 1.244 RESID 14 (I): HA 4.828 4.828 4.690 0.138 RESID 14 (I): C 174.083 174.083 174.078 0.005 RESID 14 (I): CA 58.456 58.456 58.703 -0.247 RESID 14 (I): CB 41.510 41.510 41.492 0.018 RESID 14 (I): H 9.113 9.113 8.879 0.234 RESID 15 (E): N 121.208 121.208 121.594 -0.386 RESID 15 (E): HA 4.928 4.928 5.007 -0.079 RESID 15 (E): C 175.553 175.553 175.398 0.155 RESID 15 (E): CA 55.179 55.179 55.150 0.029 RESID 15 (E): CB 31.093 31.093 30.409 0.684 RESID 15 (E): H 8.510 8.510 8.436 0.074 RESID 16 (C): N 125.232 125.232 124.831 0.401 RESID 16 (C): HA 5.086 5.086 4.865 0.221 RESID 16 (C): CA 55.661 55.661 55.264 0.397 RESID 16 (C): CB 31.298 31.298 28.846 2.453 RESID 16 (C): H 9.306 9.306 9.130 0.176 RESID 17 (P): HA 4.535 4.535 4.301 0.234 RESID 17 (P): C 175.733 175.733 176.482 -0.749 RESID 17 (P): CA 62.890 62.890 63.357 -0.467 RESID 17 (P): CB 33.142 33.142 32.230 0.912 RESID 18 (A): N 120.277 120.277 120.717 -0.440 RESID 18 (A): HA 4.252 4.252 4.214 0.038 RESID 18 (A): C 177.177 177.177 176.801 0.376 RESID 18 (A): CA 53.953 53.953 53.431 0.522 RESID 18 (A): CB 19.449 19.449 18.752 0.698 RESID 18 (A): H 8.622 8.622 8.464 0.158 RESID 19 (D): N 112.081 112.081 110.383 1.698 RESID 19 (D): HA 4.123 4.123 4.284 -0.161 RESID 19 (D): C 175.263 175.263 175.476 -0.213 RESID 19 (D): CA 52.705 52.705 53.163 -0.458 RESID 19 (D): CB 39.747 39.747 42.152 -2.405 RESID 19 (D): H 7.950 7.950 7.771 0.179 RESID 20 (T): N 117.760 117.760 118.356 -0.596 RESID 20 (T): HA 4.555 4.555 4.649 -0.094 RESID 20 (T): C 171.521 171.521 173.196 -1.675 RESID 20 (T): CA 61.849 61.849 61.401 0.448 RESID 20 (T): CB 72.498 72.498 70.864 1.634 RESID 20 (T): H 7.550 7.550 7.032 0.518 RESID 21 (Y): N 124.181 124.181 123.446 0.735 RESID 21 (Y): HA 4.690 4.690 4.730 -0.040 RESID 21 (Y): C 171.626 171.626 175.779 -4.153 RESID 21 (Y): CA 55.120 55.120 57.787 -2.667 RESID 21 (Y): CB 38.570 38.570 38.124 0.446 RESID 21 (Y): H 8.594 8.594 8.816 -0.222 RESID 22 (I): N 120.076 120.076 123.744 -3.668 RESID 22 (I): HA 3.715 3.715 3.702 0.013 RESID 22 (I): C 177.421 177.421 178.235 -0.814 RESID 22 (I): CA 65.441 65.441 65.653 -0.212 RESID 22 (I): CB 38.297 38.297 38.117 0.180 RESID 22 (I): H 9.140 9.140 9.165 -0.025 RESID 23 (L): N 115.378 115.378 120.801 -5.423 RESID 23 (L): HA 3.869 3.869 3.809 0.060 RESID 23 (L): C 176.741 176.741 178.254 -1.513 RESID 23 (L): CA 57.892 57.892 58.451 -0.559 RESID 23 (L): CB 42.629 42.629 40.848 1.781 RESID 23 (L): H 7.382 7.382 8.081 -0.699 RESID 24 (D): N 116.687 116.687 118.348 -1.661 RESID 24 (D): HA 4.314 4.314 4.018 0.296 RESID 24 (D): C 178.902 178.902 177.716 1.186 RESID 24 (D): CA 57.792 57.792 57.372 0.420 RESID 24 (D): CB 39.971 39.971 40.333 -0.362 RESID 24 (D): H 6.747 6.747 7.447 -0.700 RESID 25 (A): N 122.742 122.742 121.221 1.521 RESID 25 (A): HA 4.231 4.231 3.991 0.240 RESID 25 (A): C 180.559 180.559 179.313 1.246 RESID 25 (A): CA 54.890 54.890 54.566 0.324 RESID 25 (A): CB 19.192 19.192 18.347 0.845 RESID 25 (A): H 8.045 8.045 7.445 0.600 RESID 26 (A): N 122.264 122.264 123.051 -0.787 RESID 26 (A): HA 3.944 3.944 3.927 0.017 RESID 26 (A): C 179.219 179.219 179.470 -0.251 RESID 26 (A): CA 55.425 55.425 55.344 0.081 RESID 26 (A): CB 18.695 18.695 18.635 0.060 RESID 26 (A): H 8.701 8.701 8.406 0.295 RESID 27 (E): N 119.508 119.508 117.479 2.029 RESID 27 (E): HA 4.303 4.303 4.331 -0.028 RESID 27 (E): C 169.931 169.931 178.806 -8.875 RESID 27 (E): CA 59.543 59.543 58.041 1.502 RESID 27 (E): CB 29.458 29.458 29.284 0.174 RESID 27 (E): H 8.567 8.567 8.677 -0.110 RESID 28 (E): N 122.658 122.658 120.552 2.106 RESID 28 (E): HA 4.105 4.105 4.040 0.065 RESID 28 (E): C 177.634 177.634 178.026 -0.392 RESID 28 (E): CA 59.264 59.264 58.595 0.669 RESID 28 (E): CB 29.055 29.055 29.195 -0.140 RESID 28 (E): H 8.164 8.164 7.606 0.558 RESID 29 (A): N 119.216 119.216 118.562 0.654 RESID 29 (A): HA 4.476 4.476 4.129 0.347 RESID 29 (A): C 177.282 177.282 177.731 -0.449 RESID 29 (A): CA 52.052 52.052 53.109 -1.057 RESID 29 (A): CB 19.115 19.115 19.436 -0.321 RESID 29 (A): H 7.433 7.433 7.924 -0.491 RESID 30 (G): N 106.654 106.654 104.125 2.529 RESID 30 (G): C 174.629 174.629 174.427 0.202 RESID 30 (G): CA 45.391 45.391 44.522 0.869 RESID 30 (G): H 7.932 7.932 7.488 0.444 RESID 31 (L): N 121.203 121.203 120.638 0.565 RESID 31 (L): HA 4.456 4.456 4.448 0.008 RESID 31 (L): C 175.406 175.406 177.164 -1.758 RESID 31 (L): CA 54.656 54.656 54.389 0.267 RESID 31 (L): CB 42.629 42.629 42.137 0.492 RESID 31 (L): H 8.078 8.078 7.570 0.508 RESID 32 (D): N 121.884 121.884 124.892 -3.008 RESID 32 (D): HA 4.909 4.909 4.723 0.186 RESID 32 (D): C 174.882 174.882 174.872 0.010 RESID 32 (D): CA 53.119 53.119 53.451 -0.332 RESID 32 (D): CB 41.068 41.068 39.980 1.088 RESID 32 (D): H 8.418 8.418 8.719 -0.301 RESID 33 (L): N 124.734 124.734 121.590 3.144 RESID 33 (L): HA 4.665 4.665 4.672 -0.007 RESID 33 (L): CA 51.940 51.940 52.373 -0.433 RESID 33 (L): CB 42.403 42.403 43.433 -1.030 RESID 33 (L): H 8.088 8.088 7.686 0.402 RESID 34 (P): HA 4.372 4.372 4.281 0.091 RESID 34 (P): CA 62.760 62.760 63.056 -0.296 RESID 34 (P): CB 32.298 32.298 31.841 0.457 RESID 46 (A): HA 4.729 4.729 4.399 0.330 RESID 46 (A): C 178.058 178.058 176.761 1.297 RESID 46 (A): CA 53.204 53.204 51.373 1.831 RESID 46 (A): CB 18.088 18.088 19.212 -1.124 RESID 47 (G): N 112.650 112.650 110.401 2.249 RESID 47 (G): C 178.913 178.913 172.840 6.073 RESID 47 (G): CA 44.047 44.047 44.354 -0.307 RESID 47 (G): H 9.815 9.815 8.232 1.583 RESID 48 (K): N 120.076 120.076 119.450 0.626 RESID 48 (K): HA 4.936 4.936 5.008 -0.072 RESID 48 (K): C 175.432 175.432 175.667 -0.235 RESID 48 (K): CA 54.866 54.866 53.628 1.238 RESID 48 (K): CB 36.588 36.588 34.724 1.864 RESID 48 (K): H 9.129 9.129 8.816 0.313 RESID 49 (V): N 127.642 127.642 126.084 1.558 RESID 49 (V): HA 3.940 3.940 3.877 0.063 RESID 49 (V): C 175.133 175.133 175.472 -0.339 RESID 49 (V): CA 63.365 63.365 63.624 -0.259 RESID 49 (V): CB 31.981 31.981 31.275 0.706 RESID 49 (V): H 9.523 9.523 8.393 1.130 RESID 50 (A): N 102.132 102.132 131.409 -29.277 RESID 50 (A): HA 4.433 4.433 4.251 0.182 RESID 50 (A): C 177.108 177.108 177.099 0.009 RESID 50 (A): CA 52.234 52.234 53.118 -0.884 RESID 50 (A): CB 19.925 19.925 19.611 0.314 RESID 50 (A): H 8.792 8.792 8.565 0.227 RESID 51 (A): N 119.480 119.480 119.171 0.309 RESID 51 (A): HA 4.500 4.500 4.619 -0.119 RESID 51 (A): C 176.563 176.563 176.819 -0.256 RESID 51 (A): CA 52.396 52.396 50.878 1.518 RESID 51 (A): CB 21.708 21.708 20.729 0.979 RESID 51 (A): H 7.745 7.745 7.862 -0.117 RESID 52 (G): N 108.710 108.710 107.614 1.096 RESID 52 (G): C 172.018 172.018 173.621 -1.603 RESID 52 (G): CA 44.029 44.029 45.642 -1.613 RESID 52 (G): H 8.516 8.516 8.479 0.037 RESID 53 (T): N 106.654 106.654 111.303 -4.649 RESID 53 (T): HA 4.707 4.707 4.533 0.174 RESID 53 (T): C 173.198 173.198 172.739 0.459 RESID 53 (T): CA 59.740 59.740 60.220 -0.480 RESID 53 (T): CB 72.296 72.296 71.906 0.390 RESID 53 (T): H 7.932 7.932 7.941 -0.008 RESID 54 (V): N 110.217 110.217 114.186 -3.969 RESID 54 (V): HA 5.030 5.030 4.605 0.425 RESID 54 (V): C 174.681 174.681 174.040 0.641 RESID 54 (V): CA 58.343 58.343 59.633 -1.290 RESID 54 (V): CB 36.031 36.031 35.501 0.530 RESID 54 (V): H 8.211 8.211 8.217 -0.006 RESID 55 (D): N 121.085 121.085 121.133 -0.048 RESID 55 (D): HA 5.019 5.019 4.789 0.230 RESID 55 (D): C 175.900 175.900 174.924 0.976 RESID 55 (D): CA 53.179 53.179 53.539 -0.360 RESID 55 (D): CB 43.430 43.430 41.160 2.270 RESID 55 (D): H 9.535 9.535 8.844 0.691 RESID 56 (Q): N 124.248 124.248 125.252 -1.004 RESID 56 (Q): HA 5.532 5.532 4.799 0.733 RESID 56 (Q): C 176.233 176.233 175.731 0.502 RESID 56 (Q): CA 53.067 53.067 54.147 -1.080 RESID 56 (Q): CB 28.423 28.423 28.358 0.066 RESID 56 (Q): H 9.270 9.270 8.180 1.090 RESID 57 (S): N 118.299 118.299 117.666 0.633 RESID 57 (S): HA 4.234 4.234 4.168 0.066 RESID 57 (S): C 175.154 175.154 174.349 0.805 RESID 57 (S): CA 62.676 62.676 61.085 1.591 RESID 57 (S): CB 63.213 63.213 63.191 0.021 RESID 57 (S): H 8.491 8.491 8.353 0.138 RESID 58 (D): N 119.055 119.055 119.105 -0.050 RESID 58 (D): HA 4.719 4.719 4.930 -0.211 RESID 58 (D): C 176.196 176.196 175.154 1.042 RESID 58 (D): CA 55.408 55.408 53.962 1.446 RESID 58 (D): CB 40.293 40.293 41.841 -1.548 RESID 58 (D): H 8.885 8.885 8.488 0.397 RESID 59 (Q): N 122.287 122.287 120.880 1.407 RESID 59 (Q): HA 4.215 4.215 4.477 -0.262 RESID 59 (Q): C 174.169 174.169 175.832 -1.663 RESID 59 (Q): CA 55.943 55.943 55.710 0.233 RESID 59 (Q): CB 29.290 29.290 29.896 -0.606 RESID 59 (Q): H 8.394 8.394 8.556 -0.162 RESID 60 (S): N 113.844 113.844 113.919 -0.075 RESID 60 (S): HA 4.729 4.729 4.700 0.029 RESID 60 (S): C 173.467 173.467 173.920 -0.453 RESID 60 (S): CA 58.201 58.201 57.610 0.591 RESID 60 (S): CB 65.221 65.221 64.922 0.299 RESID 60 (S): H 8.871 8.871 7.960 0.911 RESID 61 (F): N 123.610 123.610 119.578 4.032 RESID 61 (F): HA 4.397 4.397 4.769 -0.372 RESID 61 (F): C 176.268 176.268 175.640 0.628 RESID 61 (F): CA 60.986 60.986 57.319 3.667 RESID 61 (F): CB 43.362 43.362 38.766 4.596 RESID 61 (F): H 7.691 7.691 8.350 -0.659 RESID 62 (L): N 121.203 121.203 121.958 -0.755 RESID 62 (L): HA 4.346 4.346 4.450 -0.104 RESID 62 (L): C 177.920 177.920 175.689 2.231 RESID 62 (L): CA 54.152 54.152 54.070 0.082 RESID 62 (L): CB 42.638 42.638 43.616 -0.978 RESID 62 (L): H 10.705 10.705 7.413 3.292 RESID 63 (D): N 121.418 121.418 125.162 -3.744 RESID 63 (D): HA 4.680 4.680 4.825 -0.145 RESID 63 (D): C 176.479 176.479 176.317 0.162 RESID 63 (D): CA 51.738 51.738 53.613 -1.875 RESID 63 (D): CB 41.706 41.706 43.937 -2.231 RESID 63 (D): H 8.672 8.672 8.372 0.300 RESID 64 (D): N 117.220 117.220 120.097 -2.877 RESID 64 (D): HA 4.283 4.283 4.291 -0.008 RESID 64 (D): C 179.309 179.309 178.169 1.140 RESID 64 (D): CA 57.917 57.917 58.500 -0.583 RESID 64 (D): CB 40.862 40.862 40.543 0.319 RESID 64 (D): H 8.282 8.282 8.706 -0.424 RESID 65 (A): N 125.398 125.398 121.847 3.551 RESID 65 (A): HA 4.137 4.137 4.089 0.048 RESID 65 (A): C 180.917 180.917 179.757 1.160 RESID 65 (A): CA 54.858 54.858 55.068 -0.209 RESID 65 (A): CB 17.749 17.749 18.033 -0.284 RESID 65 (A): H 8.215 8.215 8.403 -0.188 RESID 66 (Q): N 119.386 119.386 117.293 2.093 RESID 66 (Q): HA 4.315 4.315 4.144 0.171 RESID 66 (Q): C 180.587 180.587 178.401 2.186 RESID 66 (Q): CA 59.051 59.051 58.403 0.648 RESID 66 (Q): CB 28.727 28.727 28.471 0.256 RESID 66 (Q): H 8.821 8.821 7.590 1.231 RESID 67 (M): N 118.975 118.975 120.737 -1.762 RESID 67 (M): HA 4.432 4.432 4.493 -0.061 RESID 67 (M): C 181.267 181.267 178.344 2.923 RESID 67 (M): CA 59.988 59.988 58.380 1.608 RESID 67 (M): CB 33.535 33.535 32.791 0.744 RESID 67 (M): H 8.504 8.504 7.840 0.664 RESID 68 (G): N 110.904 110.904 106.822 4.082 RESID 68 (G): C 174.778 174.778 175.696 -0.918 RESID 68 (G): CA 46.687 46.687 46.594 0.093 RESID 68 (G): H 8.697 8.697 8.526 0.171 RESID 69 (N): N 118.203 118.203 118.668 -0.465 RESID 69 (N): HA 4.892 4.892 4.477 0.415 RESID 69 (N): C 174.610 174.610 175.184 -0.574 RESID 69 (N): CA 53.121 53.121 52.939 0.182 RESID 69 (N): CB 39.395 39.395 38.739 0.656 RESID 69 (N): H 7.536 7.536 7.841 -0.305 RESID 70 (G): N 104.994 104.994 105.075 -0.081 RESID 70 (G): C 174.423 174.423 173.419 1.004 RESID 70 (G): CA 45.178 45.178 44.623 0.555 RESID 70 (G): H 7.725 7.725 7.456 0.269 RESID 71 (F): N 117.987 117.987 118.782 -0.795 RESID 71 (F): HA 5.041 5.041 4.997 0.044 RESID 71 (F): C 175.618 175.618 174.139 1.479 RESID 71 (F): CA 60.490 60.490 55.750 4.740 RESID 71 (F): CB 39.860 39.860 42.153 -2.293 RESID 71 (F): H 7.750 7.750 8.015 -0.265 RESID 72 (V): N 117.069 117.069 119.824 -2.755 RESID 72 (V): HA 5.073 5.073 5.017 0.056 RESID 72 (V): CA 57.273 57.273 59.495 -2.222 RESID 72 (V): CB 34.219 34.219 36.842 -2.623 RESID 72 (V): H 8.578 8.578 9.081 -0.503 RESID 76 (V): HA 2.939 2.939 4.253 -1.314 RESID 76 (V): C 172.825 172.825 173.653 -0.828 RESID 76 (V): CA 59.273 59.273 60.528 -1.255 RESID 76 (V): CB 31.330 31.330 31.022 0.308 RESID 77 (A): N 120.939 120.939 122.761 -1.822 RESID 77 (A): HA 5.141 5.141 5.436 -0.295 RESID 77 (A): C 175.744 175.744 175.389 0.355 RESID 77 (A): CA 49.687 49.687 50.687 -1.000 RESID 77 (A): CB 22.339 22.339 22.268 0.071 RESID 77 (A): H 6.318 6.318 7.795 -1.477 RESID 78 (Y): N 122.466 122.466 118.675 3.791 RESID 78 (Y): HA 5.380 5.380 5.092 0.288 RESID 78 (Y): CA 54.396 54.396 54.200 0.196 RESID 78 (Y): CB 39.660 39.660 39.458 0.202 RESID 78 (Y): H 9.113 9.113 7.681 1.432 RESID 79 (P): HA 4.744 4.744 4.603 0.141 RESID 79 (P): C 176.434 176.434 176.873 -0.439 RESID 79 (P): CA 63.345 63.345 62.923 0.422 RESID 79 (P): CB 31.141 31.141 32.114 -0.973 RESID 80 (T): N 110.712 110.712 111.921 -1.209 RESID 80 (T): HA 4.204 4.204 3.971 0.233 RESID 80 (T): C 171.733 171.733 174.144 -2.411 RESID 80 (T): CA 60.121 60.121 61.540 -1.419 RESID 80 (T): CB 68.267 68.267 69.166 -0.899 RESID 80 (T): H 8.470 8.470 8.210 0.260 RESID 81 (S): N 114.994 114.994 116.558 -1.564 RESID 81 (S): HA 3.869 3.869 4.612 -0.743 RESID 81 (S): C 172.754 172.754 172.003 0.751 RESID 81 (S): CA 57.892 57.892 57.142 0.750 RESID 81 (S): CB 66.405 66.405 65.667 0.738 RESID 81 (S): H 7.604 7.604 7.171 0.433 RESID 82 (D): N 120.462 120.462 122.492 -2.030 RESID 82 (D): HA 5.164 5.164 4.843 0.321 RESID 82 (D): C 178.987 178.987 175.668 3.319 RESID 82 (D): CA 56.313 56.313 55.325 0.988 RESID 82 (D): CB 39.386 39.386 40.268 -0.882 RESID 82 (D): H 8.690 8.690 8.582 0.108 RESID 83 (C): N 120.974 120.974 120.042 0.932 RESID 83 (C): HA 5.139 5.139 4.953 0.186 RESID 83 (C): C 172.614 172.614 173.816 -1.202 RESID 83 (C): CA 56.370 56.370 55.339 1.031 RESID 83 (C): CB 31.550 31.550 31.812 -0.262 RESID 83 (C): H 8.922 8.922 8.132 0.790 RESID 84 (T): N 116.819 116.819 116.362 0.457 RESID 84 (T): HA 5.464 5.464 4.931 0.533 RESID 84 (T): C 173.477 173.477 172.974 0.503 RESID 84 (T): CA 61.171 61.171 62.508 -1.337 RESID 84 (T): CB 70.791 70.791 70.580 0.211 RESID 84 (T): H 8.637 8.637 8.105 0.532 RESID 85 (I): N 127.705 127.705 126.698 1.007 RESID 85 (I): HA 4.831 4.831 4.909 -0.078 RESID 85 (I): C 174.828 174.828 175.665 -0.837 RESID 85 (I): CA 57.901 57.901 58.303 -0.402 RESID 85 (I): CB 41.567 41.567 39.585 1.982 RESID 85 (I): H 9.433 9.433 9.086 0.347 RESID 86 (Q): N 128.424 128.424 128.540 -0.116 RESID 86 (Q): HA 5.081 5.081 4.570 0.511 RESID 86 (Q): C 176.145 176.145 177.257 -1.112 RESID 86 (Q): CA 54.821 54.821 57.514 -2.693 RESID 86 (Q): CB 29.689 29.689 30.562 -0.873 RESID 86 (Q): H 9.533 9.533 9.123 0.410 RESID 87 (T): N 117.634 117.634 119.778 -2.144 RESID 87 (T): HA 4.600 4.600 4.609 -0.009 RESID 87 (T): C 175.822 175.822 176.107 -0.285 RESID 87 (T): CA 62.643 62.643 63.954 -1.311 RESID 87 (T): CB 68.604 68.604 68.994 -0.390 RESID 87 (T): H 8.292 8.292 9.020 -0.728 RESID 88 (H): N 117.083 117.083 120.059 -2.976 RESID 88 (H): HA 4.580 4.580 4.607 -0.027 RESID 88 (H): C 177.884 177.884 175.344 2.540 RESID 88 (H): CA 58.580 58.580 57.156 1.424 RESID 88 (H): CB 26.340 26.340 28.597 -2.257 RESID 88 (H): H 9.658 9.658 8.815 0.843 RESID 89 (Q): N 112.869 112.869 117.655 -4.786 RESID 89 (Q): HA 4.735 4.735 4.363 0.372 RESID 89 (Q): C 175.239 175.239 177.070 -1.831 RESID 89 (Q): CA 53.949 53.949 54.906 -0.957 RESID 89 (Q): CB 29.312 29.312 27.286 2.026 RESID 89 (Q): H 7.591 7.591 7.469 0.122 RESID 90 (E): N 122.583 122.583 121.440 1.143 RESID 90 (E): HA 3.588 3.588 3.985 -0.397 RESID 90 (E): C 177.210 177.210 178.000 -0.790 RESID 90 (E): CA 61.485 61.485 59.208 2.277 RESID 90 (E): CB 29.147 29.147 28.187 0.960 RESID 90 (E): H 8.327 8.327 8.276 0.051 RESID 91 (E): N 115.209 115.209 120.597 -5.388 RESID 91 (E): HA 4.041 4.041 3.989 0.052 RESID 91 (E): C 179.055 179.055 178.058 0.997 RESID 91 (E): CA 59.647 59.647 58.372 1.275 RESID 91 (E): CB 28.826 28.826 29.218 -0.392 RESID 91 (E): H 8.666 8.666 8.303 0.363 RESID 92 (A): N 121.790 121.790 121.414 0.376 RESID 92 (A): HA 4.212 4.212 3.834 0.378 RESID 92 (A): C 179.762 179.762 178.810 0.952 RESID 92 (A): CA 54.200 54.200 54.447 -0.247 RESID 92 (A): CB 16.917 16.917 18.139 -1.222 RESID 92 (A): H 7.628 7.628 7.820 -0.192 RESID 93 (L): N 119.699 119.699 116.588 3.111 RESID 93 (L): HA 3.263 3.263 3.891 -0.628 RESID 93 (L): C 177.803 177.803 177.694 0.109 RESID 93 (L): CA 57.031 57.031 56.741 0.290 RESID 93 (L): CB 41.310 41.310 41.684 -0.374 RESID 93 (L): H 7.694 7.694 7.249 0.445 RESID 94 (Y): N 116.307 116.307 118.454 -2.147 RESID 94 (Y): HA 4.374 4.374 4.504 -0.130 RESID 94 (Y): C 176.548 176.548 176.378 0.170 RESID 94 (Y): CA 58.822 58.822 60.275 -1.453 RESID 94 (Y): CB 38.500 38.500 40.119 -1.619 RESID 94 (Y): H 7.343 7.343 7.739 -0.396 RESID 95 (E): N 120.194 120.194 115.174 5.020 RESID 95 (E): HA 4.161 4.161 4.255 -0.094 RESID 95 (E): C 176.704 176.704 174.971 1.733 RESID 95 (E): CA 57.795 57.795 56.665 1.130 RESID 95 (E): CB 30.121 30.121 31.537 -1.416 RESID 95 (E): H 7.707 7.707 8.308 -0.601 RESID 96 (N): N 118.074 118.074 119.145 -1.071 RESID 96 (N): HA 4.580 4.580 5.419 -0.839 RESID 96 (N): C 176.061 176.061 175.878 0.183 RESID 96 (N): CA 54.092 54.092 52.188 1.904 RESID 96 (N): CB 38.864 38.864 38.781 0.083 RESID 96 (N): H 8.195 8.195 8.023 0.172 RESID 97 (L): N 120.760 120.760 119.372 1.388 RESID 97 (L): HA 4.142 4.142 3.967 0.175 RESID 97 (L): C 177.094 177.094 176.686 0.408 RESID 97 (L): CA 55.429 55.429 55.719 -0.290 RESID 97 (L): CB 42.562 42.562 41.852 0.710 RESID 97 (L): H 7.912 7.912 7.957 -0.045 RESID 98 (Y): N 118.892 118.892 113.509 5.383 RESID 98 (Y): HA 4.520 4.520 4.191 0.329 RESID 98 (Y): C 175.296 175.296 176.121 -0.825 RESID 98 (Y): CA 57.640 57.640 58.599 -0.959 RESID 98 (Y): CB 38.660 38.660 35.438 3.221 RESID 98 (Y): H 7.898 7.898 7.892 0.006 RESID 99 (F): N 121.225 121.225 121.256 -0.031 RESID 99 (F): HA 4.478 4.478 4.754 -0.276 RESID 99 (F): C 174.558 174.558 175.946 -1.388 RESID 99 (F): CA 58.151 58.151 58.260 -0.109 RESID 99 (F): CB 39.561 39.561 39.063 0.498 RESID 99 (F): H 7.931 7.931 7.852 0.079 N HA C CA CB H RESID 2 (K): -1.879 -0.471 0.495 -0.888 -0.193 0.050 RESID 3 (V): 2.241 -0.030 0.542 0.829 -1.462 0.524 RESID 4 (T): -0.468 -0.274 -1.166 0.739 0.355 0.518 RESID 5 (L): -0.677 0.298 -1.127 -1.966 -1.392 0.341 RESID 6 (K): -0.849 0.214 0.035 0.010 -1.825 0.365 RESID 7 (T): -0.256 0.317 ----- 1.514 -0.338 -0.641 RESID 8 (P): ----- -0.042 0.318 -0.208 0.215 ----- RESID 9 (S): -2.363 0.160 -1.230 -1.573 -1.163 -0.147 RESID 10 (G): 0.589 ----- 2.563 -0.586 ----- -0.012 RESID 11 (D): 4.716 -0.064 1.032 0.464 -1.219 0.447 RESID 12 (K): 0.319 0.010 -0.530 0.202 0.162 0.237 RESID 13 (T): -0.571 0.540 -0.658 -0.576 1.053 0.432 RESID 14 (I): 1.244 0.138 0.005 -0.247 0.018 0.234 RESID 15 (E): -0.386 -0.079 0.155 0.029 0.684 0.074 RESID 16 (C): 0.401 0.221 ----- 0.397 2.453 0.176 RESID 17 (P): ----- 0.234 -0.749 -0.467 0.912 ----- RESID 18 (A): -0.440 0.038 0.376 0.522 0.698 0.158 RESID 19 (D): 1.698 -0.161 -0.213 -0.458 -2.405 0.179 RESID 20 (T): -0.596 -0.094 -1.675 0.448 1.634 0.518 RESID 21 (Y): 0.735 -0.040 -4.153 -2.667 0.446 -0.222 RESID 22 (I): -3.668 0.013 -0.814 -0.212 0.180 -0.025 RESID 23 (L): -5.423 0.060 -1.513 -0.559 1.781 -0.699 RESID 24 (D): -1.661 0.296 1.186 0.420 -0.362 -0.700 RESID 25 (A): 1.521 0.240 1.246 0.324 0.845 0.600 RESID 26 (A): -0.787 0.017 -0.251 0.081 0.060 0.295 RESID 27 (E): 2.029 -0.028 -8.875 1.502 0.174 -0.110 RESID 28 (E): 2.106 0.065 -0.392 0.669 -0.140 0.558 RESID 29 (A): 0.654 0.347 -0.449 -1.057 -0.321 -0.491 RESID 30 (G): 2.529 ----- 0.202 0.869 ----- 0.444 RESID 31 (L): 0.565 0.008 -1.758 0.267 0.492 0.508 RESID 32 (D): -3.008 0.186 0.010 -0.332 1.088 -0.301 RESID 33 (L): 3.144 -0.007 ----- -0.433 -1.030 0.402 RESID 34 (P): ----- 0.091 ----- -0.296 0.457 ----- RESID 46 (A): ----- 0.330 1.297 1.831 -1.124 ----- RESID 47 (G): 2.249 ----- 6.073 -0.307 ----- 1.583 RESID 48 (K): 0.626 -0.072 -0.235 1.238 1.864 0.313 RESID 49 (V): 1.558 0.063 -0.339 -0.259 0.706 1.130 RESID 50 (A): -29.277 0.182 0.009 -0.884 0.314 0.227 RESID 51 (A): 0.309 -0.119 -0.256 1.518 0.979 -0.117 RESID 52 (G): 1.096 ----- -1.603 -1.613 ----- 0.037 RESID 53 (T): -4.649 0.174 0.459 -0.480 0.390 -0.008 RESID 54 (V): -3.969 0.425 0.641 -1.290 0.530 -0.006 RESID 55 (D): -0.048 0.230 0.976 -0.360 2.270 0.691 RESID 56 (Q): -1.004 0.733 0.502 -1.080 0.066 1.090 RESID 57 (S): 0.633 0.066 0.805 1.591 0.021 0.138 RESID 58 (D): -0.050 -0.211 1.042 1.446 -1.548 0.397 RESID 59 (Q): 1.407 -0.262 -1.663 0.233 -0.606 -0.162 RESID 60 (S): -0.075 0.029 -0.453 0.591 0.299 0.911 RESID 61 (F): 4.032 -0.372 0.628 3.667 4.596 -0.659 RESID 62 (L): -0.755 -0.104 2.231 0.082 -0.978 3.292 RESID 63 (D): -3.744 -0.145 0.162 -1.875 -2.231 0.300 RESID 64 (D): -2.877 -0.008 1.140 -0.583 0.319 -0.424 RESID 65 (A): 3.551 0.048 1.160 -0.209 -0.284 -0.188 RESID 66 (Q): 2.093 0.171 2.186 0.648 0.256 1.231 RESID 67 (M): -1.762 -0.061 2.923 1.608 0.744 0.664 RESID 68 (G): 4.082 ----- -0.918 0.093 ----- 0.171 RESID 69 (N): -0.465 0.415 -0.574 0.182 0.656 -0.305 RESID 70 (G): -0.081 ----- 1.004 0.555 ----- 0.269 RESID 71 (F): -0.795 0.044 1.479 4.740 -2.293 -0.265 RESID 72 (V): -2.755 0.056 ----- -2.222 -2.623 -0.503 RESID 76 (V): ----- -1.314 -0.828 -1.255 0.308 ----- RESID 77 (A): -1.822 -0.295 0.355 -1.000 0.071 -1.477 RESID 78 (Y): 3.791 0.288 ----- 0.196 0.202 1.432 RESID 79 (P): ----- 0.141 -0.439 0.422 -0.973 ----- RESID 80 (T): -1.209 0.233 -2.411 -1.419 -0.899 0.260 RESID 81 (S): -1.564 -0.743 0.751 0.750 0.738 0.433 RESID 82 (D): -2.030 0.321 3.319 0.988 -0.882 0.108 RESID 83 (C): 0.932 0.186 -1.202 1.031 -0.262 0.790 RESID 84 (T): 0.457 0.533 0.503 -1.337 0.211 0.532 RESID 85 (I): 1.007 -0.078 -0.837 -0.402 1.982 0.347 RESID 86 (Q): -0.116 0.511 -1.112 -2.693 -0.873 0.410 RESID 87 (T): -2.144 -0.009 -0.285 -1.311 -0.390 -0.728 RESID 88 (H): -2.976 -0.027 2.540 1.424 -2.257 0.843 RESID 89 (Q): -4.786 0.372 -1.831 -0.957 2.026 0.122 RESID 90 (E): 1.143 -0.397 -0.790 2.277 0.960 0.051 RESID 91 (E): -5.388 0.052 0.997 1.275 -0.392 0.363 RESID 92 (A): 0.376 0.378 0.952 -0.247 -1.222 -0.192 RESID 93 (L): 3.111 -0.628 0.109 0.290 -0.374 0.445 RESID 94 (Y): -2.147 -0.130 0.170 -1.453 -1.619 -0.396 RESID 95 (E): 5.020 -0.094 1.733 1.130 -1.416 -0.601 RESID 96 (N): -1.071 -0.839 0.183 1.904 0.083 0.172 RESID 97 (L): 1.388 0.175 0.408 -0.290 0.710 -0.045 RESID 98 (Y): 5.383 0.329 -0.825 -0.959 3.221 0.006 RESID 99 (F): -0.031 -0.276 -1.388 -0.109 0.498 0.079 DATA CS_STAT_INFO N RMS: 4.061 ppm Count: 79 Average Difference: 0.351 +/- 4.072 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 91 Average Difference: -0.059 +/- 0.352 ppm DATA CS_STAT_INFO C RMS: 1.732 ppm Count: 79 Average Difference: -0.006 +/- 1.743 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 85 Average Difference: -0.047 +/- 1.238 ppm DATA CS_STAT_INFO CB RMS: 1.283 ppm Count: 79 Average Difference: -0.021 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.653 ppm Count: 79 Average Difference: -0.202 +/- 0.625 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 119.155 2.621 RESID 1 (Y): HA 4.900 4.900 4.619 0.281 RESID 1 (Y): C 174.477 174.477 175.216 -0.739 RESID 1 (Y): CA 57.340 57.340 57.057 0.283 RESID 1 (Y): CB 40.147 40.147 39.624 0.523 RESID 1 (Y): H 8.204 8.204 8.402 -0.198 RESID 2 (K): N 122.911 122.911 125.638 -2.727 RESID 2 (K): HA 4.719 4.719 4.816 -0.097 RESID 2 (K): C 176.369 176.369 175.525 0.844 RESID 2 (K): CA 55.408 55.408 56.046 -0.638 RESID 2 (K): CB 32.636 32.636 32.881 -0.245 RESID 2 (K): H 9.291 9.291 8.775 0.516 RESID 3 (V): N 128.453 128.453 127.752 0.701 RESID 3 (V): HA 4.974 4.974 5.216 -0.242 RESID 3 (V): C 175.283 175.283 174.587 0.696 RESID 3 (V): CA 60.401 60.401 59.415 0.986 RESID 3 (V): CB 33.332 33.332 35.028 -1.696 RESID 3 (V): H 9.268 9.268 8.623 0.645 RESID 4 (T): N 126.298 126.298 126.332 -0.034 RESID 4 (T): HA 4.316 4.316 4.687 -0.371 RESID 4 (T): C 172.907 172.907 173.928 -1.021 RESID 4 (T): CA 63.342 63.342 62.956 0.386 RESID 4 (T): CB 69.170 69.170 68.424 0.746 RESID 4 (T): H 9.623 9.623 9.072 0.551 RESID 5 (L): N 130.058 130.058 130.774 -0.716 RESID 5 (L): HA 5.173 5.173 4.796 0.377 RESID 5 (L): C 174.969 174.969 176.067 -1.098 RESID 5 (L): CA 52.721 52.721 54.483 -1.762 RESID 5 (L): CB 41.530 41.530 43.079 -1.549 RESID 5 (L): H 9.554 9.554 9.326 0.228 RESID 6 (K): N 124.882 124.882 125.456 -0.574 RESID 6 (K): HA 4.884 4.884 4.973 -0.089 RESID 6 (K): C 175.730 175.730 176.430 -0.700 RESID 6 (K): CA 55.335 55.335 54.226 1.109 RESID 6 (K): CB 31.006 31.006 31.760 -0.754 RESID 6 (K): H 9.072 9.072 9.102 -0.030 RESID 7 (T): N 117.987 117.987 116.437 1.550 RESID 7 (T): HA 5.708 5.708 5.251 0.457 RESID 7 (T): CA 59.875 59.875 58.453 1.422 RESID 7 (T): CB 69.582 69.582 70.026 -0.444 RESID 7 (T): H 7.750 7.750 8.757 -1.007 RESID 8 (P): HA 4.334 4.334 4.309 0.025 RESID 8 (P): C 177.136 177.136 176.565 0.571 RESID 8 (P): CA 64.777 64.777 64.061 0.716 RESID 8 (P): CB 31.734 31.734 31.772 -0.038 RESID 9 (S): N 109.200 109.200 111.484 -2.284 RESID 9 (S): HA 4.629 4.629 4.511 0.118 RESID 9 (S): C 173.571 173.571 174.649 -1.078 RESID 9 (S): CA 57.371 57.371 58.718 -1.347 RESID 9 (S): CB 63.513 63.513 64.250 -0.737 RESID 9 (S): H 7.739 7.739 8.375 -0.636 RESID 10 (G): N 110.027 110.027 108.807 1.220 RESID 10 (G): C 174.096 174.096 171.389 2.707 RESID 10 (G): CA 43.987 43.987 45.270 -1.283 RESID 10 (G): H 7.526 7.526 7.723 -0.197 RESID 11 (D): N 123.154 123.154 118.854 4.300 RESID 11 (D): HA 5.670 5.670 5.804 -0.134 RESID 11 (D): C 176.750 176.750 174.903 1.847 RESID 11 (D): CA 53.710 53.710 52.334 1.375 RESID 11 (D): CB 41.085 41.085 44.713 -3.628 RESID 11 (D): H 8.808 8.808 8.238 0.570 RESID 12 (K): N 123.685 123.685 121.811 1.874 RESID 12 (K): HA 4.678 4.678 4.683 -0.005 RESID 12 (K): C 174.777 174.777 174.606 0.171 RESID 12 (K): CA 55.024 55.024 54.892 0.132 RESID 12 (K): CB 36.206 36.206 36.212 -0.006 RESID 12 (K): H 9.108 9.108 8.541 0.567 RESID 13 (T): N 122.136 122.136 121.990 0.146 RESID 13 (T): HA 5.314 5.314 5.109 0.205 RESID 13 (T): C 174.082 174.082 174.402 -0.320 RESID 13 (T): CA 62.397 62.397 62.569 -0.172 RESID 13 (T): CB 69.809 69.809 69.078 0.731 RESID 13 (T): H 8.935 8.935 8.346 0.589 RESID 14 (I): N 122.466 122.466 121.809 0.657 RESID 14 (I): HA 4.828 4.828 4.674 0.154 RESID 14 (I): C 174.083 174.083 174.193 -0.110 RESID 14 (I): CA 58.456 58.456 58.681 -0.225 RESID 14 (I): CB 41.510 41.510 41.708 -0.198 RESID 14 (I): H 9.113 9.113 8.857 0.256 RESID 15 (E): N 121.208 121.208 121.989 -0.781 RESID 15 (E): HA 4.928 4.928 5.004 -0.076 RESID 15 (E): C 175.553 175.553 175.479 0.074 RESID 15 (E): CA 55.179 55.179 55.286 -0.107 RESID 15 (E): CB 31.093 31.093 30.192 0.901 RESID 15 (E): H 8.510 8.510 8.494 0.016 RESID 16 (C): N 125.232 125.232 124.480 0.752 RESID 16 (C): HA 5.086 5.086 4.909 0.177 RESID 16 (C): CA 55.661 55.661 55.306 0.355 RESID 16 (C): CB 31.298 31.298 29.245 2.053 RESID 16 (C): H 9.306 9.306 8.413 0.893 RESID 17 (P): HA 4.535 4.535 4.305 0.230 RESID 17 (P): C 175.733 175.733 176.894 -1.161 RESID 17 (P): CA 62.890 62.890 63.412 -0.522 RESID 17 (P): CB 33.142 33.142 32.207 0.935 RESID 18 (A): N 120.277 120.277 123.518 -3.241 RESID 18 (A): HA 4.252 4.252 4.208 0.044 RESID 18 (A): C 177.177 177.177 176.147 1.030 RESID 18 (A): CA 53.953 53.953 53.432 0.521 RESID 18 (A): CB 19.449 19.449 18.963 0.486 RESID 18 (A): H 8.622 8.622 8.766 -0.144 RESID 19 (D): N 112.081 112.081 110.370 1.711 RESID 19 (D): HA 4.123 4.123 4.113 0.010 RESID 19 (D): C 175.263 175.263 174.843 0.420 RESID 19 (D): CA 52.705 52.705 52.842 -0.137 RESID 19 (D): CB 39.747 39.747 42.016 -2.269 RESID 19 (D): H 7.950 7.950 7.672 0.278 RESID 20 (T): N 117.760 117.760 117.756 0.004 RESID 20 (T): HA 4.555 4.555 4.363 0.192 RESID 20 (T): C 171.521 171.521 173.417 -1.896 RESID 20 (T): CA 61.849 61.849 61.558 0.291 RESID 20 (T): CB 72.498 72.498 70.867 1.631 RESID 20 (T): H 7.550 7.550 7.233 0.317 RESID 21 (Y): N 124.181 124.181 123.494 0.687 RESID 21 (Y): HA 4.690 4.690 4.693 -0.003 RESID 21 (Y): C 171.626 171.626 176.880 -5.254 RESID 21 (Y): CA 55.120 55.120 56.831 -1.711 RESID 21 (Y): CB 38.570 38.570 37.788 0.782 RESID 21 (Y): H 8.594 8.594 8.037 0.557 RESID 22 (I): N 120.076 120.076 123.085 -3.009 RESID 22 (I): HA 3.715 3.715 3.713 0.002 RESID 22 (I): C 177.421 177.421 178.217 -0.796 RESID 22 (I): CA 65.441 65.441 65.455 -0.014 RESID 22 (I): CB 38.297 38.297 37.746 0.551 RESID 22 (I): H 9.140 9.140 8.974 0.166 RESID 23 (L): N 115.378 115.378 116.901 -1.523 RESID 23 (L): HA 3.869 3.869 3.965 -0.096 RESID 23 (L): C 176.741 176.741 178.171 -1.430 RESID 23 (L): CA 57.892 57.892 57.737 0.155 RESID 23 (L): CB 42.629 42.629 40.068 2.562 RESID 23 (L): H 7.382 7.382 7.578 -0.196 RESID 24 (D): N 116.687 116.687 120.358 -3.671 RESID 24 (D): HA 4.314 4.314 4.300 0.014 RESID 24 (D): C 178.902 178.902 177.780 1.122 RESID 24 (D): CA 57.792 57.792 57.912 -0.120 RESID 24 (D): CB 39.971 39.971 41.086 -1.115 RESID 24 (D): H 6.747 6.747 8.214 -1.467 RESID 25 (A): N 122.742 122.742 122.256 0.486 RESID 25 (A): HA 4.231 4.231 4.087 0.144 RESID 25 (A): C 180.559 180.559 179.427 1.132 RESID 25 (A): CA 54.890 54.890 54.511 0.379 RESID 25 (A): CB 19.192 19.192 18.399 0.793 RESID 25 (A): H 8.045 8.045 7.550 0.495 RESID 26 (A): N 122.264 122.264 122.798 -0.534 RESID 26 (A): HA 3.944 3.944 3.946 -0.002 RESID 26 (A): C 179.219 179.219 179.442 -0.223 RESID 26 (A): CA 55.425 55.425 55.416 0.009 RESID 26 (A): CB 18.695 18.695 18.581 0.114 RESID 26 (A): H 8.701 8.701 8.454 0.247 RESID 27 (E): N 119.508 119.508 117.271 2.237 RESID 27 (E): HA 4.303 4.303 4.117 0.186 RESID 27 (E): C 169.931 169.931 178.782 -8.851 RESID 27 (E): CA 59.543 59.543 58.339 1.204 RESID 27 (E): CB 29.458 29.458 29.375 0.083 RESID 27 (E): H 8.567 8.567 8.271 0.296 RESID 28 (E): N 122.658 122.658 120.568 2.090 RESID 28 (E): HA 4.105 4.105 4.092 0.013 RESID 28 (E): C 177.634 177.634 178.393 -0.759 RESID 28 (E): CA 59.264 59.264 58.582 0.682 RESID 28 (E): CB 29.055 29.055 29.290 -0.235 RESID 28 (E): H 8.164 8.164 7.709 0.455 RESID 29 (A): N 119.216 119.216 119.077 0.139 RESID 29 (A): HA 4.476 4.476 4.169 0.307 RESID 29 (A): C 177.282 177.282 177.256 0.026 RESID 29 (A): CA 52.052 52.052 53.192 -1.140 RESID 29 (A): CB 19.115 19.115 19.541 -0.426 RESID 29 (A): H 7.433 7.433 7.985 -0.552 RESID 30 (G): N 106.654 106.654 103.834 2.820 RESID 30 (G): C 174.629 174.629 174.603 0.026 RESID 30 (G): CA 45.391 45.391 44.538 0.853 RESID 30 (G): H 7.932 7.932 7.366 0.566 RESID 31 (L): N 121.203 121.203 120.542 0.661 RESID 31 (L): HA 4.456 4.456 4.538 -0.082 RESID 31 (L): C 175.406 175.406 177.181 -1.775 RESID 31 (L): CA 54.656 54.656 53.992 0.664 RESID 31 (L): CB 42.629 42.629 42.455 0.174 RESID 31 (L): H 8.078 8.078 7.468 0.610 RESID 32 (D): N 121.884 121.884 119.430 2.454 RESID 32 (D): HA 4.909 4.909 4.605 0.304 RESID 32 (D): C 174.882 174.882 175.609 -0.727 RESID 32 (D): CA 53.119 53.119 53.627 -0.507 RESID 32 (D): CB 41.068 41.068 40.483 0.585 RESID 32 (D): H 8.418 8.418 8.617 -0.199 RESID 33 (L): N 124.734 124.734 121.782 2.952 RESID 33 (L): HA 4.665 4.665 4.426 0.239 RESID 33 (L): CA 51.940 51.940 52.440 -0.500 RESID 33 (L): CB 42.403 42.403 43.395 -0.992 RESID 33 (L): H 8.088 8.088 7.692 0.396 RESID 34 (P): HA 4.372 4.372 4.529 -0.157 RESID 34 (P): CA 62.760 62.760 62.775 -0.015 RESID 34 (P): CB 32.298 32.298 32.235 0.063 RESID 46 (A): HA 4.729 4.729 4.411 0.318 RESID 46 (A): C 178.058 178.058 177.366 0.692 RESID 46 (A): CA 53.204 53.204 51.321 1.883 RESID 46 (A): CB 18.088 18.088 19.313 -1.225 RESID 47 (G): N 112.650 112.650 111.266 1.384 RESID 47 (G): C 178.913 178.913 172.843 6.070 RESID 47 (G): CA 44.047 44.047 44.645 -0.598 RESID 47 (G): H 9.815 9.815 8.416 1.399 RESID 48 (K): N 120.076 120.076 119.718 0.358 RESID 48 (K): HA 4.936 4.936 5.049 -0.113 RESID 48 (K): C 175.432 175.432 175.836 -0.404 RESID 48 (K): CA 54.866 54.866 53.522 1.344 RESID 48 (K): CB 36.588 36.588 34.863 1.725 RESID 48 (K): H 9.129 9.129 9.026 0.103 RESID 49 (V): N 127.642 127.642 126.984 0.658 RESID 49 (V): HA 3.940 3.940 3.915 0.025 RESID 49 (V): C 175.133 175.133 175.445 -0.312 RESID 49 (V): CA 63.365 63.365 63.457 -0.092 RESID 49 (V): CB 31.981 31.981 31.767 0.214 RESID 49 (V): H 9.523 9.523 8.431 1.092 RESID 50 (A): N 102.132 102.132 131.213 -29.081 RESID 50 (A): HA 4.433 4.433 4.237 0.196 RESID 50 (A): C 177.108 177.108 177.051 0.057 RESID 50 (A): CA 52.234 52.234 53.641 -1.407 RESID 50 (A): CB 19.925 19.925 19.538 0.387 RESID 50 (A): H 8.792 8.792 8.544 0.248 RESID 51 (A): N 119.480 119.480 118.105 1.375 RESID 51 (A): HA 4.500 4.500 4.632 -0.132 RESID 51 (A): C 176.563 176.563 176.824 -0.261 RESID 51 (A): CA 52.396 52.396 50.724 1.672 RESID 51 (A): CB 21.708 21.708 20.522 1.186 RESID 51 (A): H 7.745 7.745 7.950 -0.205 RESID 52 (G): N 108.710 108.710 107.529 1.181 RESID 52 (G): C 172.018 172.018 173.803 -1.785 RESID 52 (G): CA 44.029 44.029 45.288 -1.259 RESID 52 (G): H 8.516 8.516 8.525 -0.009 RESID 53 (T): N 106.654 106.654 111.234 -4.580 RESID 53 (T): HA 4.707 4.707 4.577 0.130 RESID 53 (T): C 173.198 173.198 172.631 0.567 RESID 53 (T): CA 59.740 59.740 59.710 0.030 RESID 53 (T): CB 72.296 72.296 71.948 0.348 RESID 53 (T): H 7.932 7.932 7.945 -0.013 RESID 54 (V): N 110.217 110.217 114.915 -4.698 RESID 54 (V): HA 5.030 5.030 4.644 0.386 RESID 54 (V): C 174.681 174.681 173.755 0.926 RESID 54 (V): CA 58.343 58.343 59.615 -1.272 RESID 54 (V): CB 36.031 36.031 35.513 0.518 RESID 54 (V): H 8.211 8.211 8.235 -0.024 RESID 55 (D): N 121.085 121.085 120.703 0.382 RESID 55 (D): HA 5.019 5.019 4.785 0.234 RESID 55 (D): C 175.900 175.900 175.202 0.698 RESID 55 (D): CA 53.179 53.179 53.156 0.024 RESID 55 (D): CB 43.430 43.430 41.245 2.185 RESID 55 (D): H 9.535 9.535 8.751 0.784 RESID 56 (Q): N 124.248 124.248 123.959 0.289 RESID 56 (Q): HA 5.532 5.532 4.860 0.672 RESID 56 (Q): C 176.233 176.233 175.660 0.573 RESID 56 (Q): CA 53.067 53.067 54.049 -0.982 RESID 56 (Q): CB 28.423 28.423 27.398 1.025 RESID 56 (Q): H 9.270 9.270 8.369 0.901 RESID 57 (S): N 118.299 118.299 117.133 1.166 RESID 57 (S): HA 4.234 4.234 4.100 0.134 RESID 57 (S): C 175.154 175.154 175.164 -0.010 RESID 57 (S): CA 62.676 62.676 61.931 0.745 RESID 57 (S): CB 63.213 63.213 63.384 -0.171 RESID 57 (S): H 8.491 8.491 7.946 0.545 RESID 58 (D): N 119.055 119.055 120.497 -1.442 RESID 58 (D): HA 4.719 4.719 4.770 -0.051 RESID 58 (D): C 176.196 176.196 174.417 1.779 RESID 58 (D): CA 55.408 55.408 53.536 1.872 RESID 58 (D): CB 40.293 40.293 40.989 -0.696 RESID 58 (D): H 8.885 8.885 8.017 0.868 RESID 59 (Q): N 122.287 122.287 124.691 -2.404 RESID 59 (Q): HA 4.215 4.215 4.439 -0.224 RESID 59 (Q): C 174.169 174.169 175.685 -1.516 RESID 59 (Q): CA 55.943 55.943 54.853 1.090 RESID 59 (Q): CB 29.290 29.290 31.284 -1.994 RESID 59 (Q): H 8.394 8.394 7.868 0.526 RESID 60 (S): N 113.844 113.844 117.832 -3.988 RESID 60 (S): HA 4.729 4.729 4.517 0.212 RESID 60 (S): C 173.467 173.467 175.530 -2.063 RESID 60 (S): CA 58.201 58.201 57.911 0.290 RESID 60 (S): CB 65.221 65.221 63.950 1.271 RESID 60 (S): H 8.871 8.871 8.255 0.616 RESID 61 (F): N 123.610 123.610 117.472 6.138 RESID 61 (F): HA 4.397 4.397 4.586 -0.189 RESID 61 (F): C 176.268 176.268 175.357 0.911 RESID 61 (F): CA 60.986 60.986 57.235 3.751 RESID 61 (F): CB 43.362 43.362 38.682 4.680 RESID 61 (F): H 7.691 7.691 8.304 -0.613 RESID 62 (L): N 121.203 121.203 121.815 -0.612 RESID 62 (L): HA 4.346 4.346 4.238 0.108 RESID 62 (L): C 177.920 177.920 176.357 1.563 RESID 62 (L): CA 54.152 54.152 54.682 -0.530 RESID 62 (L): CB 42.638 42.638 42.945 -0.307 RESID 62 (L): H 10.705 10.705 7.114 3.591 RESID 63 (D): N 121.418 121.418 125.695 -4.277 RESID 63 (D): HA 4.680 4.680 4.730 -0.050 RESID 63 (D): C 176.479 176.479 176.257 0.222 RESID 63 (D): CA 51.738 51.738 53.356 -1.619 RESID 63 (D): CB 41.706 41.706 43.240 -1.534 RESID 63 (D): H 8.672 8.672 8.199 0.473 RESID 64 (D): N 117.220 117.220 119.868 -2.648 RESID 64 (D): HA 4.283 4.283 4.321 -0.038 RESID 64 (D): C 179.309 179.309 178.112 1.197 RESID 64 (D): CA 57.917 57.917 57.644 0.273 RESID 64 (D): CB 40.862 40.862 40.970 -0.108 RESID 64 (D): H 8.282 8.282 8.695 -0.413 RESID 65 (A): N 125.398 125.398 121.032 4.366 RESID 65 (A): HA 4.137 4.137 4.118 0.019 RESID 65 (A): C 180.917 180.917 179.859 1.058 RESID 65 (A): CA 54.858 54.858 54.721 0.137 RESID 65 (A): CB 17.749 17.749 18.041 -0.292 RESID 65 (A): H 8.215 8.215 8.360 -0.145 RESID 66 (Q): N 119.386 119.386 116.687 2.699 RESID 66 (Q): HA 4.315 4.315 4.150 0.165 RESID 66 (Q): C 180.587 180.587 178.164 2.423 RESID 66 (Q): CA 59.051 59.051 58.448 0.603 RESID 66 (Q): CB 28.727 28.727 28.450 0.277 RESID 66 (Q): H 8.821 8.821 7.648 1.173 RESID 67 (M): N 118.975 118.975 120.450 -1.475 RESID 67 (M): HA 4.432 4.432 4.500 -0.068 RESID 67 (M): C 181.267 181.267 178.114 3.153 RESID 67 (M): CA 59.988 59.988 58.376 1.612 RESID 67 (M): CB 33.535 33.535 32.683 0.852 RESID 67 (M): H 8.504 8.504 7.930 0.574 RESID 68 (G): N 110.904 110.904 106.035 4.869 RESID 68 (G): C 174.778 174.778 175.543 -0.765 RESID 68 (G): CA 46.687 46.687 46.451 0.236 RESID 68 (G): H 8.697 8.697 7.930 0.767 RESID 69 (N): N 118.203 118.203 118.411 -0.208 RESID 69 (N): HA 4.892 4.892 4.539 0.353 RESID 69 (N): C 174.610 174.610 175.109 -0.499 RESID 69 (N): CA 53.121 53.121 52.614 0.507 RESID 69 (N): CB 39.395 39.395 38.892 0.503 RESID 69 (N): H 7.536 7.536 7.486 0.050 RESID 70 (G): N 104.994 104.994 105.462 -0.468 RESID 70 (G): C 174.423 174.423 173.425 0.998 RESID 70 (G): CA 45.178 45.178 44.674 0.504 RESID 70 (G): H 7.725 7.725 7.457 0.268 RESID 71 (F): N 117.987 117.987 119.442 -1.455 RESID 71 (F): HA 5.041 5.041 4.971 0.070 RESID 71 (F): C 175.618 175.618 174.596 1.022 RESID 71 (F): CA 60.490 60.490 55.751 4.739 RESID 71 (F): CB 39.860 39.860 41.476 -1.616 RESID 71 (F): H 7.750 7.750 7.966 -0.216 RESID 72 (V): N 117.069 117.069 115.528 1.541 RESID 72 (V): HA 5.073 5.073 4.821 0.252 RESID 72 (V): CA 57.273 57.273 59.915 -2.642 RESID 72 (V): CB 34.219 34.219 35.827 -1.608 RESID 72 (V): H 8.578 8.578 9.188 -0.610 RESID 76 (V): HA 2.939 2.939 4.235 -1.296 RESID 76 (V): C 172.825 172.825 174.141 -1.316 RESID 76 (V): CA 59.273 59.273 60.962 -1.689 RESID 76 (V): CB 31.330 31.330 30.193 1.137 RESID 77 (A): N 120.939 120.939 123.552 -2.613 RESID 77 (A): HA 5.141 5.141 5.235 -0.094 RESID 77 (A): C 175.744 175.744 175.238 0.506 RESID 77 (A): CA 49.687 49.687 51.123 -1.437 RESID 77 (A): CB 22.339 22.339 22.675 -0.336 RESID 77 (A): H 6.318 6.318 7.564 -1.246 RESID 78 (Y): N 122.466 122.466 117.714 4.752 RESID 78 (Y): HA 5.380 5.380 5.109 0.271 RESID 78 (Y): CA 54.396 54.396 54.043 0.353 RESID 78 (Y): CB 39.660 39.660 39.608 0.052 RESID 78 (Y): H 9.113 9.113 7.644 1.469 RESID 79 (P): HA 4.744 4.744 4.716 0.028 RESID 79 (P): C 176.434 176.434 176.749 -0.315 RESID 79 (P): CA 63.345 63.345 62.708 0.637 RESID 79 (P): CB 31.141 31.141 31.859 -0.718 RESID 80 (T): N 110.712 110.712 113.652 -2.940 RESID 80 (T): HA 4.204 4.204 3.943 0.261 RESID 80 (T): C 171.733 171.733 173.875 -2.142 RESID 80 (T): CA 60.121 60.121 61.867 -1.746 RESID 80 (T): CB 68.267 68.267 68.963 -0.696 RESID 80 (T): H 8.470 8.470 7.822 0.648 RESID 81 (S): N 114.994 114.994 114.851 0.143 RESID 81 (S): HA 3.869 3.869 4.626 -0.757 RESID 81 (S): C 172.754 172.754 172.185 0.569 RESID 81 (S): CA 57.892 57.892 57.039 0.853 RESID 81 (S): CB 66.405 66.405 66.164 0.241 RESID 81 (S): H 7.604 7.604 7.058 0.546 RESID 82 (D): N 120.462 120.462 120.688 -0.226 RESID 82 (D): HA 5.164 5.164 4.790 0.374 RESID 82 (D): C 178.987 178.987 175.505 3.482 RESID 82 (D): CA 56.313 56.313 54.073 2.240 RESID 82 (D): CB 39.386 39.386 40.780 -1.394 RESID 82 (D): H 8.690 8.690 8.645 0.045 RESID 83 (C): N 120.974 120.974 118.895 2.079 RESID 83 (C): HA 5.139 5.139 4.953 0.186 RESID 83 (C): C 172.614 172.614 173.504 -0.890 RESID 83 (C): CA 56.370 56.370 56.057 0.313 RESID 83 (C): CB 31.550 31.550 31.636 -0.086 RESID 83 (C): H 8.922 8.922 8.368 0.554 RESID 84 (T): N 116.819 116.819 116.424 0.395 RESID 84 (T): HA 5.464 5.464 4.953 0.511 RESID 84 (T): C 173.477 173.477 172.806 0.671 RESID 84 (T): CA 61.171 61.171 62.358 -1.187 RESID 84 (T): CB 70.791 70.791 70.855 -0.063 RESID 84 (T): H 8.637 8.637 8.161 0.476 RESID 85 (I): N 127.705 127.705 126.875 0.830 RESID 85 (I): HA 4.831 4.831 5.007 -0.176 RESID 85 (I): C 174.828 174.828 175.375 -0.547 RESID 85 (I): CA 57.901 57.901 58.070 -0.169 RESID 85 (I): CB 41.567 41.567 39.619 1.948 RESID 85 (I): H 9.433 9.433 9.273 0.160 RESID 86 (Q): N 128.424 128.424 128.417 0.007 RESID 86 (Q): HA 5.081 5.081 4.773 0.308 RESID 86 (Q): C 176.145 176.145 177.187 -1.042 RESID 86 (Q): CA 54.821 54.821 56.538 -1.717 RESID 86 (Q): CB 29.689 29.689 30.791 -1.102 RESID 86 (Q): H 9.533 9.533 9.247 0.286 RESID 87 (T): N 117.634 117.634 120.581 -2.947 RESID 87 (T): HA 4.600 4.600 4.455 0.145 RESID 87 (T): C 175.822 175.822 176.606 -0.784 RESID 87 (T): CA 62.643 62.643 63.687 -1.044 RESID 87 (T): CB 68.604 68.604 68.961 -0.357 RESID 87 (T): H 8.292 8.292 9.081 -0.789 RESID 88 (H): N 117.083 117.083 119.322 -2.239 RESID 88 (H): HA 4.580 4.580 4.572 0.008 RESID 88 (H): C 177.884 177.884 175.777 2.107 RESID 88 (H): CA 58.580 58.580 56.814 1.766 RESID 88 (H): CB 26.340 26.340 28.063 -1.723 RESID 88 (H): H 9.658 9.658 8.794 0.864 RESID 89 (Q): N 112.869 112.869 118.713 -5.844 RESID 89 (Q): HA 4.735 4.735 4.521 0.214 RESID 89 (Q): C 175.239 175.239 176.445 -1.206 RESID 89 (Q): CA 53.949 53.949 54.574 -0.625 RESID 89 (Q): CB 29.312 29.312 26.549 2.763 RESID 89 (Q): H 7.591 7.591 8.013 -0.422 RESID 90 (E): N 122.583 122.583 123.378 -0.795 RESID 90 (E): HA 3.588 3.588 3.865 -0.277 RESID 90 (E): C 177.210 177.210 178.102 -0.892 RESID 90 (E): CA 61.485 61.485 60.283 1.202 RESID 90 (E): CB 29.147 29.147 29.270 -0.123 RESID 90 (E): H 8.327 8.327 7.715 0.612 RESID 91 (E): N 115.209 115.209 119.640 -4.431 RESID 91 (E): HA 4.041 4.041 4.155 -0.114 RESID 91 (E): C 179.055 179.055 178.034 1.021 RESID 91 (E): CA 59.647 59.647 59.001 0.646 RESID 91 (E): CB 28.826 28.826 29.263 -0.437 RESID 91 (E): H 8.666 8.666 8.704 -0.038 RESID 92 (A): N 121.790 121.790 120.309 1.481 RESID 92 (A): HA 4.212 4.212 4.046 0.166 RESID 92 (A): C 179.762 179.762 179.079 0.683 RESID 92 (A): CA 54.200 54.200 54.429 -0.229 RESID 92 (A): CB 16.917 16.917 18.214 -1.297 RESID 92 (A): H 7.628 7.628 7.889 -0.261 RESID 93 (L): N 119.699 119.699 115.351 4.348 RESID 93 (L): HA 3.263 3.263 3.837 -0.574 RESID 93 (L): C 177.803 177.803 177.320 0.483 RESID 93 (L): CA 57.031 57.031 56.538 0.493 RESID 93 (L): CB 41.310 41.310 41.812 -0.502 RESID 93 (L): H 7.694 7.694 7.417 0.277 RESID 94 (Y): N 116.307 116.307 118.953 -2.646 RESID 94 (Y): HA 4.374 4.374 4.536 -0.162 RESID 94 (Y): C 176.548 176.548 176.256 0.292 RESID 94 (Y): CA 58.822 58.822 59.921 -1.099 RESID 94 (Y): CB 38.500 38.500 40.224 -1.724 RESID 94 (Y): H 7.343 7.343 7.832 -0.489 RESID 95 (E): N 120.194 120.194 115.932 4.262 RESID 95 (E): HA 4.161 4.161 4.271 -0.110 RESID 95 (E): C 176.704 176.704 175.348 1.356 RESID 95 (E): CA 57.795 57.795 56.619 1.176 RESID 95 (E): CB 30.121 30.121 30.740 -0.619 RESID 95 (E): H 7.707 7.707 7.758 -0.051 RESID 96 (N): N 118.074 118.074 119.019 -0.945 RESID 96 (N): HA 4.580 4.580 4.896 -0.316 RESID 96 (N): C 176.061 176.061 175.308 0.753 RESID 96 (N): CA 54.092 54.092 52.774 1.318 RESID 96 (N): CB 38.864 38.864 38.037 0.827 RESID 96 (N): H 8.195 8.195 8.181 0.014 RESID 97 (L): N 120.760 120.760 123.454 -2.694 RESID 97 (L): HA 4.142 4.142 3.861 0.281 RESID 97 (L): C 177.094 177.094 177.146 -0.052 RESID 97 (L): CA 55.429 55.429 56.564 -1.135 RESID 97 (L): CB 42.562 42.562 41.906 0.656 RESID 97 (L): H 7.912 7.912 8.604 -0.692 RESID 98 (Y): N 118.892 118.892 114.182 4.710 RESID 98 (Y): HA 4.520 4.520 4.032 0.488 RESID 98 (Y): C 175.296 175.296 174.890 0.406 RESID 98 (Y): CA 57.640 57.640 59.629 -1.989 RESID 98 (Y): CB 38.660 38.660 36.570 2.090 RESID 98 (Y): H 7.898 7.898 8.069 -0.171 RESID 99 (F): N 121.225 121.225 117.587 3.638 RESID 99 (F): HA 4.478 4.478 4.238 0.240 RESID 99 (F): C 174.558 174.558 176.437 -1.879 RESID 99 (F): CA 58.151 58.151 59.924 -1.773 RESID 99 (F): CB 39.561 39.561 38.965 0.597 RESID 99 (F): H 7.931 7.931 6.675 1.256 N HA C CA CB H RESID 2 (K): -2.727 -0.097 0.844 -0.638 -0.245 0.516 RESID 3 (V): 0.701 -0.242 0.696 0.986 -1.696 0.645 RESID 4 (T): -0.034 -0.371 -1.021 0.386 0.746 0.551 RESID 5 (L): -0.716 0.377 -1.098 -1.762 -1.549 0.228 RESID 6 (K): -0.574 -0.089 -0.700 1.109 -0.754 -0.030 RESID 7 (T): 1.550 0.457 ----- 1.422 -0.444 -1.007 RESID 8 (P): ----- 0.025 0.571 0.716 -0.038 ----- RESID 9 (S): -2.284 0.118 -1.078 -1.347 -0.737 -0.636 RESID 10 (G): 1.220 ----- 2.707 -1.283 ----- -0.197 RESID 11 (D): 4.300 -0.134 1.847 1.375 -3.628 0.570 RESID 12 (K): 1.874 -0.005 0.171 0.132 -0.006 0.567 RESID 13 (T): 0.146 0.205 -0.320 -0.172 0.731 0.589 RESID 14 (I): 0.657 0.154 -0.110 -0.225 -0.198 0.256 RESID 15 (E): -0.781 -0.076 0.074 -0.107 0.901 0.016 RESID 16 (C): 0.752 0.177 ----- 0.355 2.053 0.893 RESID 17 (P): ----- 0.230 -1.161 -0.522 0.935 ----- RESID 18 (A): -3.241 0.044 1.030 0.521 0.486 -0.144 RESID 19 (D): 1.711 0.010 0.420 -0.137 -2.269 0.278 RESID 20 (T): 0.004 0.192 -1.896 0.291 1.631 0.317 RESID 21 (Y): 0.687 -0.003 -5.254 -1.711 0.782 0.557 RESID 22 (I): -3.009 0.002 -0.796 -0.014 0.551 0.166 RESID 23 (L): -1.523 -0.096 -1.430 0.155 2.562 -0.196 RESID 24 (D): -3.671 0.014 1.122 -0.120 -1.115 -1.467 RESID 25 (A): 0.486 0.144 1.132 0.379 0.793 0.495 RESID 26 (A): -0.534 -0.002 -0.223 0.009 0.114 0.247 RESID 27 (E): 2.237 0.186 -8.851 1.204 0.083 0.296 RESID 28 (E): 2.090 0.013 -0.759 0.682 -0.235 0.455 RESID 29 (A): 0.139 0.307 0.026 -1.140 -0.426 -0.552 RESID 30 (G): 2.820 ----- 0.026 0.853 ----- 0.566 RESID 31 (L): 0.661 -0.082 -1.775 0.664 0.174 0.610 RESID 32 (D): 2.454 0.304 -0.727 -0.507 0.585 -0.199 RESID 33 (L): 2.952 0.239 ----- -0.500 -0.992 0.396 RESID 34 (P): ----- -0.157 ----- -0.015 0.063 ----- RESID 46 (A): ----- 0.318 0.692 1.883 -1.225 ----- RESID 47 (G): 1.384 ----- 6.070 -0.598 ----- 1.399 RESID 48 (K): 0.358 -0.113 -0.404 1.344 1.725 0.103 RESID 49 (V): 0.658 0.025 -0.312 -0.092 0.214 1.092 RESID 50 (A): -29.081 0.196 0.057 -1.407 0.387 0.248 RESID 51 (A): 1.375 -0.132 -0.261 1.672 1.186 -0.205 RESID 52 (G): 1.181 ----- -1.785 -1.259 ----- -0.009 RESID 53 (T): -4.580 0.130 0.567 0.030 0.348 -0.013 RESID 54 (V): -4.698 0.386 0.926 -1.272 0.518 -0.024 RESID 55 (D): 0.382 0.234 0.698 0.024 2.185 0.784 RESID 56 (Q): 0.289 0.672 0.573 -0.982 1.025 0.901 RESID 57 (S): 1.166 0.134 -0.010 0.745 -0.171 0.545 RESID 58 (D): -1.442 -0.051 1.779 1.872 -0.696 0.868 RESID 59 (Q): -2.404 -0.224 -1.516 1.090 -1.994 0.526 RESID 60 (S): -3.988 0.212 -2.063 0.290 1.271 0.616 RESID 61 (F): 6.138 -0.189 0.911 3.751 4.680 -0.613 RESID 62 (L): -0.612 0.108 1.563 -0.530 -0.307 3.591 RESID 63 (D): -4.277 -0.050 0.222 -1.619 -1.534 0.473 RESID 64 (D): -2.648 -0.038 1.197 0.273 -0.108 -0.413 RESID 65 (A): 4.366 0.019 1.058 0.137 -0.292 -0.145 RESID 66 (Q): 2.699 0.165 2.423 0.603 0.277 1.173 RESID 67 (M): -1.475 -0.068 3.153 1.612 0.852 0.574 RESID 68 (G): 4.869 ----- -0.765 0.236 ----- 0.767 RESID 69 (N): -0.208 0.353 -0.499 0.507 0.503 0.050 RESID 70 (G): -0.468 ----- 0.998 0.504 ----- 0.268 RESID 71 (F): -1.455 0.070 1.022 4.739 -1.616 -0.216 RESID 72 (V): 1.541 0.252 ----- -2.642 -1.608 -0.610 RESID 76 (V): ----- -1.296 -1.316 -1.689 1.137 ----- RESID 77 (A): -2.613 -0.094 0.506 -1.437 -0.336 -1.246 RESID 78 (Y): 4.752 0.271 ----- 0.353 0.052 1.469 RESID 79 (P): ----- 0.028 -0.315 0.637 -0.718 ----- RESID 80 (T): -2.940 0.261 -2.142 -1.746 -0.696 0.648 RESID 81 (S): 0.143 -0.757 0.569 0.853 0.241 0.546 RESID 82 (D): -0.226 0.374 3.482 2.240 -1.394 0.045 RESID 83 (C): 2.079 0.186 -0.890 0.313 -0.086 0.554 RESID 84 (T): 0.395 0.511 0.671 -1.187 -0.063 0.476 RESID 85 (I): 0.830 -0.176 -0.547 -0.169 1.948 0.160 RESID 86 (Q): 0.007 0.308 -1.042 -1.717 -1.102 0.286 RESID 87 (T): -2.947 0.145 -0.784 -1.044 -0.357 -0.789 RESID 88 (H): -2.239 0.008 2.107 1.766 -1.723 0.864 RESID 89 (Q): -5.844 0.214 -1.206 -0.625 2.763 -0.422 RESID 90 (E): -0.795 -0.277 -0.892 1.202 -0.123 0.612 RESID 91 (E): -4.431 -0.114 1.021 0.646 -0.437 -0.038 RESID 92 (A): 1.481 0.166 0.683 -0.229 -1.297 -0.261 RESID 93 (L): 4.348 -0.574 0.483 0.493 -0.502 0.277 RESID 94 (Y): -2.646 -0.162 0.292 -1.099 -1.724 -0.489 RESID 95 (E): 4.262 -0.110 1.356 1.176 -0.619 -0.051 RESID 96 (N): -0.945 -0.316 0.753 1.318 0.827 0.014 RESID 97 (L): -2.694 0.281 -0.052 -1.135 0.656 -0.692 RESID 98 (Y): 4.710 0.488 0.406 -1.989 2.090 -0.171 RESID 99 (F): 3.638 0.240 -1.879 -1.773 0.597 1.256 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 79 Average Difference: 0.274 +/- 4.169 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 91 Average Difference: -0.074 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.788 ppm Count: 79 Average Difference: -0.004 +/- 1.800 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 85 Average Difference: -0.087 +/- 1.245 ppm DATA CS_STAT_INFO CB RMS: 1.266 ppm Count: 79 Average Difference: -0.052 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.723 ppm Count: 79 Average Difference: -0.245 +/- 0.684 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 118.552 3.224 RESID 1 (Y): HA 4.900 4.900 4.802 0.098 RESID 1 (Y): C 174.477 174.477 175.134 -0.657 RESID 1 (Y): CA 57.340 57.340 56.702 0.638 RESID 1 (Y): CB 40.147 40.147 40.643 -0.496 RESID 1 (Y): H 8.204 8.204 8.441 -0.237 RESID 2 (K): N 122.911 122.911 122.795 0.116 RESID 2 (K): HA 4.719 4.719 5.203 -0.484 RESID 2 (K): C 176.369 176.369 175.776 0.593 RESID 2 (K): CA 55.408 55.408 55.681 -0.273 RESID 2 (K): CB 32.636 32.636 33.382 -0.746 RESID 2 (K): H 9.291 9.291 8.771 0.520 RESID 3 (V): N 128.453 128.453 125.491 2.962 RESID 3 (V): HA 4.974 4.974 5.152 -0.178 RESID 3 (V): C 175.283 175.283 174.749 0.534 RESID 3 (V): CA 60.401 60.401 59.149 1.252 RESID 3 (V): CB 33.332 33.332 34.530 -1.198 RESID 3 (V): H 9.268 9.268 8.584 0.684 RESID 4 (T): N 126.298 126.298 125.768 0.530 RESID 4 (T): HA 4.316 4.316 4.670 -0.354 RESID 4 (T): C 172.907 172.907 174.196 -1.289 RESID 4 (T): CA 63.342 63.342 62.759 0.583 RESID 4 (T): CB 69.170 69.170 68.886 0.284 RESID 4 (T): H 9.623 9.623 9.080 0.543 RESID 5 (L): N 130.058 130.058 130.692 -0.634 RESID 5 (L): HA 5.173 5.173 4.863 0.310 RESID 5 (L): C 174.969 174.969 175.977 -1.008 RESID 5 (L): CA 52.721 52.721 54.554 -1.833 RESID 5 (L): CB 41.530 41.530 43.216 -1.686 RESID 5 (L): H 9.554 9.554 9.334 0.220 RESID 6 (K): N 124.882 124.882 126.221 -1.339 RESID 6 (K): HA 4.884 4.884 4.574 0.310 RESID 6 (K): C 175.730 175.730 175.568 0.162 RESID 6 (K): CA 55.335 55.335 55.066 0.269 RESID 6 (K): CB 31.006 31.006 32.547 -1.541 RESID 6 (K): H 9.072 9.072 8.875 0.197 RESID 7 (T): N 117.987 117.987 118.294 -0.307 RESID 7 (T): HA 5.708 5.708 5.166 0.542 RESID 7 (T): CA 59.875 59.875 58.514 1.361 RESID 7 (T): CB 69.582 69.582 69.942 -0.360 RESID 7 (T): H 7.750 7.750 7.711 0.039 RESID 8 (P): HA 4.334 4.334 4.304 0.030 RESID 8 (P): C 177.136 177.136 176.841 0.295 RESID 8 (P): CA 64.777 64.777 64.438 0.340 RESID 8 (P): CB 31.734 31.734 31.652 0.082 RESID 9 (S): N 109.200 109.200 112.030 -2.830 RESID 9 (S): HA 4.629 4.629 4.459 0.170 RESID 9 (S): C 173.571 173.571 174.865 -1.294 RESID 9 (S): CA 57.371 57.371 58.832 -1.461 RESID 9 (S): CB 63.513 63.513 64.645 -1.132 RESID 9 (S): H 7.739 7.739 7.801 -0.062 RESID 10 (G): N 110.027 110.027 109.901 0.126 RESID 10 (G): C 174.096 174.096 171.860 2.236 RESID 10 (G): CA 43.987 43.987 44.632 -0.645 RESID 10 (G): H 7.526 7.526 7.739 -0.213 RESID 11 (D): N 123.154 123.154 119.618 3.536 RESID 11 (D): HA 5.670 5.670 5.555 0.115 RESID 11 (D): C 176.750 176.750 176.030 0.720 RESID 11 (D): CA 53.710 53.710 53.352 0.358 RESID 11 (D): CB 41.085 41.085 42.174 -1.089 RESID 11 (D): H 8.808 8.808 8.368 0.440 RESID 12 (K): N 123.685 123.685 122.734 0.951 RESID 12 (K): HA 4.678 4.678 4.612 0.066 RESID 12 (K): C 174.777 174.777 174.863 -0.086 RESID 12 (K): CA 55.024 55.024 54.870 0.154 RESID 12 (K): CB 36.206 36.206 36.132 0.074 RESID 12 (K): H 9.108 9.108 8.713 0.395 RESID 13 (T): N 122.136 122.136 122.186 -0.050 RESID 13 (T): HA 5.314 5.314 5.030 0.284 RESID 13 (T): C 174.082 174.082 174.708 -0.626 RESID 13 (T): CA 62.397 62.397 62.529 -0.132 RESID 13 (T): CB 69.809 69.809 69.085 0.724 RESID 13 (T): H 8.935 8.935 8.334 0.601 RESID 14 (I): N 122.466 122.466 121.472 0.994 RESID 14 (I): HA 4.828 4.828 4.634 0.194 RESID 14 (I): C 174.083 174.083 174.152 -0.069 RESID 14 (I): CA 58.456 58.456 58.916 -0.460 RESID 14 (I): CB 41.510 41.510 40.879 0.631 RESID 14 (I): H 9.113 9.113 8.927 0.186 RESID 15 (E): N 121.208 121.208 121.146 0.062 RESID 15 (E): HA 4.928 4.928 5.013 -0.085 RESID 15 (E): C 175.553 175.553 175.298 0.255 RESID 15 (E): CA 55.179 55.179 55.414 -0.235 RESID 15 (E): CB 31.093 31.093 30.445 0.648 RESID 15 (E): H 8.510 8.510 8.578 -0.068 RESID 16 (C): N 125.232 125.232 124.198 1.034 RESID 16 (C): HA 5.086 5.086 4.957 0.129 RESID 16 (C): CA 55.661 55.661 55.356 0.305 RESID 16 (C): CB 31.298 31.298 29.903 1.395 RESID 16 (C): H 9.306 9.306 8.941 0.365 RESID 17 (P): HA 4.535 4.535 4.311 0.224 RESID 17 (P): C 175.733 175.733 176.521 -0.788 RESID 17 (P): CA 62.890 62.890 63.290 -0.400 RESID 17 (P): CB 33.142 33.142 32.256 0.886 RESID 18 (A): N 120.277 120.277 120.493 -0.216 RESID 18 (A): HA 4.252 4.252 4.308 -0.056 RESID 18 (A): C 177.177 177.177 176.873 0.304 RESID 18 (A): CA 53.953 53.953 53.500 0.453 RESID 18 (A): CB 19.449 19.449 18.889 0.560 RESID 18 (A): H 8.622 8.622 8.429 0.193 RESID 19 (D): N 112.081 112.081 110.720 1.361 RESID 19 (D): HA 4.123 4.123 4.025 0.098 RESID 19 (D): C 175.263 175.263 174.924 0.339 RESID 19 (D): CA 52.705 52.705 52.923 -0.218 RESID 19 (D): CB 39.747 39.747 41.320 -1.573 RESID 19 (D): H 7.950 7.950 7.745 0.205 RESID 20 (T): N 117.760 117.760 117.560 0.200 RESID 20 (T): HA 4.555 4.555 4.218 0.337 RESID 20 (T): C 171.521 171.521 172.980 -1.459 RESID 20 (T): CA 61.849 61.849 61.434 0.415 RESID 20 (T): CB 72.498 72.498 70.883 1.615 RESID 20 (T): H 7.550 7.550 6.850 0.700 RESID 21 (Y): N 124.181 124.181 125.811 -1.630 RESID 21 (Y): HA 4.690 4.690 4.784 -0.094 RESID 21 (Y): C 171.626 171.626 177.392 -5.766 RESID 21 (Y): CA 55.120 55.120 59.797 -4.677 RESID 21 (Y): CB 38.570 38.570 38.099 0.471 RESID 21 (Y): H 8.594 8.594 8.634 -0.040 RESID 22 (I): N 120.076 120.076 123.754 -3.678 RESID 22 (I): HA 3.715 3.715 3.733 -0.018 RESID 22 (I): C 177.421 177.421 178.041 -0.620 RESID 22 (I): CA 65.441 65.441 65.709 -0.268 RESID 22 (I): CB 38.297 38.297 37.967 0.330 RESID 22 (I): H 9.140 9.140 8.980 0.160 RESID 23 (L): N 115.378 115.378 117.269 -1.891 RESID 23 (L): HA 3.869 3.869 3.900 -0.031 RESID 23 (L): C 176.741 176.741 178.590 -1.849 RESID 23 (L): CA 57.892 57.892 57.895 -0.003 RESID 23 (L): CB 42.629 42.629 40.291 2.338 RESID 23 (L): H 7.382 7.382 7.628 -0.246 RESID 24 (D): N 116.687 116.687 119.890 -3.203 RESID 24 (D): HA 4.314 4.314 4.236 0.078 RESID 24 (D): C 178.902 178.902 177.883 1.019 RESID 24 (D): CA 57.792 57.792 57.342 0.450 RESID 24 (D): CB 39.971 39.971 41.026 -1.055 RESID 24 (D): H 6.747 6.747 8.289 -1.542 RESID 25 (A): N 122.742 122.742 122.410 0.332 RESID 25 (A): HA 4.231 4.231 4.062 0.169 RESID 25 (A): C 180.559 180.559 179.361 1.198 RESID 25 (A): CA 54.890 54.890 54.547 0.343 RESID 25 (A): CB 19.192 19.192 18.389 0.803 RESID 25 (A): H 8.045 8.045 7.534 0.511 RESID 26 (A): N 122.264 122.264 122.699 -0.435 RESID 26 (A): HA 3.944 3.944 3.941 0.003 RESID 26 (A): C 179.219 179.219 179.337 -0.118 RESID 26 (A): CA 55.425 55.425 55.457 -0.032 RESID 26 (A): CB 18.695 18.695 18.579 0.116 RESID 26 (A): H 8.701 8.701 8.520 0.181 RESID 27 (E): N 119.508 119.508 117.967 1.541 RESID 27 (E): HA 4.303 4.303 4.116 0.187 RESID 27 (E): C 169.931 169.931 178.682 -8.751 RESID 27 (E): CA 59.543 59.543 58.456 1.087 RESID 27 (E): CB 29.458 29.458 29.249 0.209 RESID 27 (E): H 8.567 8.567 8.181 0.386 RESID 28 (E): N 122.658 122.658 120.457 2.201 RESID 28 (E): HA 4.105 4.105 4.064 0.041 RESID 28 (E): C 177.634 177.634 177.801 -0.167 RESID 28 (E): CA 59.264 59.264 58.499 0.765 RESID 28 (E): CB 29.055 29.055 29.549 -0.494 RESID 28 (E): H 8.164 8.164 7.631 0.533 RESID 29 (A): N 119.216 119.216 118.631 0.585 RESID 29 (A): HA 4.476 4.476 4.148 0.328 RESID 29 (A): C 177.282 177.282 177.520 -0.238 RESID 29 (A): CA 52.052 52.052 53.135 -1.083 RESID 29 (A): CB 19.115 19.115 19.666 -0.551 RESID 29 (A): H 7.433 7.433 7.972 -0.539 RESID 30 (G): N 106.654 106.654 104.560 2.094 RESID 30 (G): C 174.629 174.629 174.469 0.160 RESID 30 (G): CA 45.391 45.391 44.532 0.859 RESID 30 (G): H 7.932 7.932 7.509 0.423 RESID 31 (L): N 121.203 121.203 119.943 1.260 RESID 31 (L): HA 4.456 4.456 4.520 -0.064 RESID 31 (L): C 175.406 175.406 177.340 -1.934 RESID 31 (L): CA 54.656 54.656 54.059 0.597 RESID 31 (L): CB 42.629 42.629 42.266 0.363 RESID 31 (L): H 8.078 8.078 7.496 0.582 RESID 32 (D): N 121.884 121.884 123.412 -1.528 RESID 32 (D): HA 4.909 4.909 4.668 0.241 RESID 32 (D): C 174.882 174.882 174.956 -0.074 RESID 32 (D): CA 53.119 53.119 53.054 0.064 RESID 32 (D): CB 41.068 41.068 39.785 1.283 RESID 32 (D): H 8.418 8.418 8.682 -0.264 RESID 33 (L): N 124.734 124.734 120.947 3.787 RESID 33 (L): HA 4.665 4.665 4.629 0.036 RESID 33 (L): CA 51.940 51.940 52.854 -0.914 RESID 33 (L): CB 42.403 42.403 43.926 -1.523 RESID 33 (L): H 8.088 8.088 7.500 0.588 RESID 34 (P): HA 4.372 4.372 4.303 0.069 RESID 34 (P): CA 62.760 62.760 62.848 -0.088 RESID 34 (P): CB 32.298 32.298 31.193 1.105 RESID 46 (A): HA 4.729 4.729 4.366 0.363 RESID 46 (A): C 178.058 178.058 177.615 0.443 RESID 46 (A): CA 53.204 53.204 51.468 1.736 RESID 46 (A): CB 18.088 18.088 19.138 -1.050 RESID 47 (G): N 112.650 112.650 112.035 0.615 RESID 47 (G): C 178.913 178.913 172.653 6.260 RESID 47 (G): CA 44.047 44.047 44.703 -0.656 RESID 47 (G): H 9.815 9.815 8.202 1.613 RESID 48 (K): N 120.076 120.076 119.513 0.563 RESID 48 (K): HA 4.936 4.936 4.989 -0.053 RESID 48 (K): C 175.432 175.432 175.658 -0.226 RESID 48 (K): CA 54.866 54.866 53.622 1.244 RESID 48 (K): CB 36.588 36.588 34.830 1.758 RESID 48 (K): H 9.129 9.129 8.814 0.315 RESID 49 (V): N 127.642 127.642 126.351 1.291 RESID 49 (V): HA 3.940 3.940 3.876 0.065 RESID 49 (V): C 175.133 175.133 175.571 -0.438 RESID 49 (V): CA 63.365 63.365 63.596 -0.231 RESID 49 (V): CB 31.981 31.981 31.517 0.464 RESID 49 (V): H 9.523 9.523 8.301 1.222 RESID 50 (A): N 102.132 102.132 131.210 -29.078 RESID 50 (A): HA 4.433 4.433 4.425 0.008 RESID 50 (A): C 177.108 177.108 176.600 0.508 RESID 50 (A): CA 52.234 52.234 52.897 -0.663 RESID 50 (A): CB 19.925 19.925 20.178 -0.253 RESID 50 (A): H 8.792 8.792 8.903 -0.111 RESID 51 (A): N 119.480 119.480 118.833 0.647 RESID 51 (A): HA 4.500 4.500 4.635 -0.135 RESID 51 (A): C 176.563 176.563 176.746 -0.183 RESID 51 (A): CA 52.396 52.396 50.880 1.516 RESID 51 (A): CB 21.708 21.708 20.485 1.223 RESID 51 (A): H 7.745 7.745 8.040 -0.295 RESID 52 (G): N 108.710 108.710 108.305 0.405 RESID 52 (G): C 172.018 172.018 173.915 -1.897 RESID 52 (G): CA 44.029 44.029 45.360 -1.331 RESID 52 (G): H 8.516 8.516 8.591 -0.075 RESID 53 (T): N 106.654 106.654 112.530 -5.876 RESID 53 (T): HA 4.707 4.707 4.517 0.190 RESID 53 (T): C 173.198 173.198 172.589 0.609 RESID 53 (T): CA 59.740 59.740 60.115 -0.375 RESID 53 (T): CB 72.296 72.296 72.465 -0.169 RESID 53 (T): H 7.932 7.932 8.029 -0.097 RESID 54 (V): N 110.217 110.217 114.688 -4.471 RESID 54 (V): HA 5.030 5.030 4.812 0.218 RESID 54 (V): C 174.681 174.681 174.080 0.601 RESID 54 (V): CA 58.343 58.343 58.926 -0.583 RESID 54 (V): CB 36.031 36.031 34.623 1.409 RESID 54 (V): H 8.211 8.211 8.398 -0.187 RESID 55 (D): N 121.085 121.085 121.369 -0.284 RESID 55 (D): HA 5.019 5.019 4.770 0.249 RESID 55 (D): C 175.900 175.900 174.926 0.974 RESID 55 (D): CA 53.179 53.179 53.373 -0.194 RESID 55 (D): CB 43.430 43.430 41.191 2.239 RESID 55 (D): H 9.535 9.535 8.691 0.844 RESID 56 (Q): N 124.248 124.248 125.227 -0.979 RESID 56 (Q): HA 5.532 5.532 5.096 0.436 RESID 56 (Q): C 176.233 176.233 175.989 0.244 RESID 56 (Q): CA 53.067 53.067 54.127 -1.060 RESID 56 (Q): CB 28.423 28.423 28.276 0.147 RESID 56 (Q): H 9.270 9.270 8.463 0.807 RESID 57 (S): N 118.299 118.299 117.094 1.205 RESID 57 (S): HA 4.234 4.234 4.276 -0.042 RESID 57 (S): C 175.154 175.154 175.074 0.080 RESID 57 (S): CA 62.676 62.676 60.489 2.188 RESID 57 (S): CB 63.213 63.213 63.260 -0.047 RESID 57 (S): H 8.491 8.491 7.857 0.634 RESID 58 (D): N 119.055 119.055 121.653 -2.598 RESID 58 (D): HA 4.719 4.719 4.889 -0.170 RESID 58 (D): C 176.196 176.196 173.905 2.291 RESID 58 (D): CA 55.408 55.408 53.650 1.758 RESID 58 (D): CB 40.293 40.293 40.810 -0.517 RESID 58 (D): H 8.885 8.885 8.422 0.463 RESID 59 (Q): N 122.287 122.287 119.059 3.228 RESID 59 (Q): HA 4.215 4.215 4.424 -0.209 RESID 59 (Q): C 174.169 174.169 176.160 -1.991 RESID 59 (Q): CA 55.943 55.943 55.211 0.732 RESID 59 (Q): CB 29.290 29.290 31.121 -1.831 RESID 59 (Q): H 8.394 8.394 7.770 0.624 RESID 60 (S): N 113.844 113.844 118.964 -5.120 RESID 60 (S): HA 4.729 4.729 4.489 0.240 RESID 60 (S): C 173.467 173.467 175.482 -2.015 RESID 60 (S): CA 58.201 58.201 59.335 -1.134 RESID 60 (S): CB 65.221 65.221 63.745 1.476 RESID 60 (S): H 8.871 8.871 8.634 0.237 RESID 61 (F): N 123.610 123.610 116.606 7.004 RESID 61 (F): HA 4.397 4.397 4.826 -0.429 RESID 61 (F): C 176.268 176.268 174.629 1.639 RESID 61 (F): CA 60.986 60.986 56.011 4.975 RESID 61 (F): CB 43.362 43.362 38.733 4.630 RESID 61 (F): H 7.691 7.691 7.962 -0.271 RESID 62 (L): N 121.203 121.203 122.296 -1.093 RESID 62 (L): HA 4.346 4.346 4.308 0.038 RESID 62 (L): C 177.920 177.920 175.024 2.896 RESID 62 (L): CA 54.152 54.152 54.218 -0.066 RESID 62 (L): CB 42.638 42.638 43.532 -0.894 RESID 62 (L): H 10.705 10.705 7.427 3.278 RESID 63 (D): N 121.418 121.418 123.480 -2.062 RESID 63 (D): HA 4.680 4.680 4.847 -0.167 RESID 63 (D): C 176.479 176.479 175.969 0.510 RESID 63 (D): CA 51.738 51.738 53.302 -1.564 RESID 63 (D): CB 41.706 41.706 43.643 -1.937 RESID 63 (D): H 8.672 8.672 8.149 0.523 RESID 64 (D): N 117.220 117.220 119.713 -2.493 RESID 64 (D): HA 4.283 4.283 4.339 -0.056 RESID 64 (D): C 179.309 179.309 178.008 1.301 RESID 64 (D): CA 57.917 57.917 57.701 0.216 RESID 64 (D): CB 40.862 40.862 41.051 -0.189 RESID 64 (D): H 8.282 8.282 8.641 -0.359 RESID 65 (A): N 125.398 125.398 120.995 4.403 RESID 65 (A): HA 4.137 4.137 4.108 0.029 RESID 65 (A): C 180.917 180.917 179.934 0.983 RESID 65 (A): CA 54.858 54.858 54.764 0.094 RESID 65 (A): CB 17.749 17.749 18.038 -0.289 RESID 65 (A): H 8.215 8.215 8.420 -0.205 RESID 66 (Q): N 119.386 119.386 116.968 2.418 RESID 66 (Q): HA 4.315 4.315 4.075 0.240 RESID 66 (Q): C 180.587 180.587 178.230 2.357 RESID 66 (Q): CA 59.051 59.051 58.507 0.544 RESID 66 (Q): CB 28.727 28.727 28.411 0.316 RESID 66 (Q): H 8.821 8.821 7.663 1.158 RESID 67 (M): N 118.975 118.975 120.188 -1.213 RESID 67 (M): HA 4.432 4.432 4.457 -0.025 RESID 67 (M): C 181.267 181.267 178.308 2.959 RESID 67 (M): CA 59.988 59.988 58.567 1.421 RESID 67 (M): CB 33.535 33.535 32.544 0.991 RESID 67 (M): H 8.504 8.504 7.498 1.006 RESID 68 (G): N 110.904 110.904 106.134 4.770 RESID 68 (G): C 174.778 174.778 175.624 -0.846 RESID 68 (G): CA 46.687 46.687 46.561 0.126 RESID 68 (G): H 8.697 8.697 8.220 0.477 RESID 69 (N): N 118.203 118.203 118.770 -0.567 RESID 69 (N): HA 4.892 4.892 4.431 0.461 RESID 69 (N): C 174.610 174.610 175.287 -0.677 RESID 69 (N): CA 53.121 53.121 52.972 0.149 RESID 69 (N): CB 39.395 39.395 38.600 0.795 RESID 69 (N): H 7.536 7.536 7.694 -0.158 RESID 70 (G): N 104.994 104.994 105.116 -0.122 RESID 70 (G): C 174.423 174.423 173.544 0.879 RESID 70 (G): CA 45.178 45.178 44.761 0.417 RESID 70 (G): H 7.725 7.725 7.519 0.206 RESID 71 (F): N 117.987 117.987 120.012 -2.025 RESID 71 (F): HA 5.041 5.041 4.962 0.079 RESID 71 (F): C 175.618 175.618 174.642 0.976 RESID 71 (F): CA 60.490 60.490 55.639 4.851 RESID 71 (F): CB 39.860 39.860 41.315 -1.455 RESID 71 (F): H 7.750 7.750 8.007 -0.257 RESID 72 (V): N 117.069 117.069 114.048 3.021 RESID 72 (V): HA 5.073 5.073 4.706 0.367 RESID 72 (V): CA 57.273 57.273 59.225 -1.952 RESID 72 (V): CB 34.219 34.219 36.162 -1.943 RESID 72 (V): H 8.578 8.578 9.141 -0.563 RESID 76 (V): HA 2.939 2.939 3.942 -1.003 RESID 76 (V): C 172.825 172.825 173.497 -0.672 RESID 76 (V): CA 59.273 59.273 60.144 -0.871 RESID 76 (V): CB 31.330 31.330 31.514 -0.184 RESID 77 (A): N 120.939 120.939 122.252 -1.313 RESID 77 (A): HA 5.141 5.141 5.526 -0.385 RESID 77 (A): C 175.744 175.744 175.486 0.258 RESID 77 (A): CA 49.687 49.687 51.035 -1.347 RESID 77 (A): CB 22.339 22.339 22.073 0.266 RESID 77 (A): H 6.318 6.318 7.501 -1.183 RESID 78 (Y): N 122.466 122.466 118.980 3.486 RESID 78 (Y): HA 5.380 5.380 5.054 0.326 RESID 78 (Y): CA 54.396 54.396 54.298 0.098 RESID 78 (Y): CB 39.660 39.660 39.475 0.185 RESID 78 (Y): H 9.113 9.113 7.625 1.488 RESID 79 (P): HA 4.744 4.744 4.703 0.041 RESID 79 (P): C 176.434 176.434 176.954 -0.520 RESID 79 (P): CA 63.345 63.345 62.963 0.382 RESID 79 (P): CB 31.141 31.141 31.650 -0.509 RESID 80 (T): N 110.712 110.712 114.830 -4.118 RESID 80 (T): HA 4.204 4.204 4.058 0.146 RESID 80 (T): C 171.733 171.733 173.990 -2.257 RESID 80 (T): CA 60.121 60.121 62.472 -2.351 RESID 80 (T): CB 68.267 68.267 69.100 -0.833 RESID 80 (T): H 8.470 8.470 8.153 0.317 RESID 81 (S): N 114.994 114.994 115.240 -0.246 RESID 81 (S): HA 3.869 3.869 4.234 -0.365 RESID 81 (S): C 172.754 172.754 172.074 0.680 RESID 81 (S): CA 57.892 57.892 56.628 1.264 RESID 81 (S): CB 66.405 66.405 65.408 0.997 RESID 81 (S): H 7.604 7.604 7.205 0.399 RESID 82 (D): N 120.462 120.462 120.082 0.380 RESID 82 (D): HA 5.164 5.164 4.762 0.402 RESID 82 (D): C 178.987 178.987 176.381 2.606 RESID 82 (D): CA 56.313 56.313 54.570 1.743 RESID 82 (D): CB 39.386 39.386 40.589 -1.202 RESID 82 (D): H 8.690 8.690 8.615 0.075 RESID 83 (C): N 120.974 120.974 118.584 2.390 RESID 83 (C): HA 5.139 5.139 4.987 0.152 RESID 83 (C): C 172.614 172.614 173.422 -0.808 RESID 83 (C): CA 56.370 56.370 56.550 -0.180 RESID 83 (C): CB 31.550 31.550 31.698 -0.148 RESID 83 (C): H 8.922 8.922 8.489 0.433 RESID 84 (T): N 116.819 116.819 116.569 0.250 RESID 84 (T): HA 5.464 5.464 4.960 0.504 RESID 84 (T): C 173.477 173.477 172.770 0.707 RESID 84 (T): CA 61.171 61.171 62.292 -1.121 RESID 84 (T): CB 70.791 70.791 70.873 -0.082 RESID 84 (T): H 8.637 8.637 8.170 0.467 RESID 85 (I): N 127.705 127.705 126.421 1.284 RESID 85 (I): HA 4.831 4.831 4.897 -0.066 RESID 85 (I): C 174.828 174.828 175.792 -0.964 RESID 85 (I): CA 57.901 57.901 58.156 -0.255 RESID 85 (I): CB 41.567 41.567 39.674 1.893 RESID 85 (I): H 9.433 9.433 9.128 0.305 RESID 86 (Q): N 128.424 128.424 128.430 -0.006 RESID 86 (Q): HA 5.081 5.081 4.581 0.500 RESID 86 (Q): C 176.145 176.145 177.322 -1.177 RESID 86 (Q): CA 54.821 54.821 57.543 -2.722 RESID 86 (Q): CB 29.689 29.689 30.464 -0.775 RESID 86 (Q): H 9.533 9.533 9.211 0.322 RESID 87 (T): N 117.634 117.634 118.353 -0.719 RESID 87 (T): HA 4.600 4.600 4.554 0.045 RESID 87 (T): C 175.822 175.822 176.358 -0.536 RESID 87 (T): CA 62.643 62.643 63.803 -1.160 RESID 87 (T): CB 68.604 68.604 69.037 -0.433 RESID 87 (T): H 8.292 8.292 8.729 -0.437 RESID 88 (H): N 117.083 117.083 120.064 -2.981 RESID 88 (H): HA 4.580 4.580 4.560 0.020 RESID 88 (H): C 177.884 177.884 175.029 2.855 RESID 88 (H): CA 58.580 58.580 56.718 1.861 RESID 88 (H): CB 26.340 26.340 28.126 -1.786 RESID 88 (H): H 9.658 9.658 8.755 0.903 RESID 89 (Q): N 112.869 112.869 117.980 -5.111 RESID 89 (Q): HA 4.735 4.735 4.536 0.199 RESID 89 (Q): C 175.239 175.239 176.527 -1.288 RESID 89 (Q): CA 53.949 53.949 54.839 -0.890 RESID 89 (Q): CB 29.312 29.312 26.890 2.422 RESID 89 (Q): H 7.591 7.591 7.657 -0.066 RESID 90 (E): N 122.583 122.583 120.984 1.599 RESID 90 (E): HA 3.588 3.588 4.025 -0.437 RESID 90 (E): C 177.210 177.210 178.175 -0.965 RESID 90 (E): CA 61.485 61.485 59.473 2.012 RESID 90 (E): CB 29.147 29.147 28.507 0.640 RESID 90 (E): H 8.327 8.327 7.624 0.703 RESID 91 (E): N 115.209 115.209 120.670 -5.461 RESID 91 (E): HA 4.041 4.041 4.085 -0.044 RESID 91 (E): C 179.055 179.055 178.102 0.953 RESID 91 (E): CA 59.647 59.647 58.480 1.167 RESID 91 (E): CB 28.826 28.826 29.434 -0.608 RESID 91 (E): H 8.666 8.666 8.546 0.120 RESID 92 (A): N 121.790 121.790 120.799 0.991 RESID 92 (A): HA 4.212 4.212 3.923 0.289 RESID 92 (A): C 179.762 179.762 179.286 0.476 RESID 92 (A): CA 54.200 54.200 54.492 -0.292 RESID 92 (A): CB 16.917 16.917 17.854 -0.937 RESID 92 (A): H 7.628 7.628 7.816 -0.188 RESID 93 (L): N 119.699 119.699 116.203 3.496 RESID 93 (L): HA 3.263 3.263 3.994 -0.731 RESID 93 (L): C 177.803 177.803 177.981 -0.178 RESID 93 (L): CA 57.031 57.031 56.854 0.177 RESID 93 (L): CB 41.310 41.310 41.587 -0.277 RESID 93 (L): H 7.694 7.694 7.256 0.438 RESID 94 (Y): N 116.307 116.307 119.555 -3.248 RESID 94 (Y): HA 4.374 4.374 4.341 0.033 RESID 94 (Y): C 176.548 176.548 176.721 -0.173 RESID 94 (Y): CA 58.822 58.822 60.872 -2.050 RESID 94 (Y): CB 38.500 38.500 39.144 -0.644 RESID 94 (Y): H 7.343 7.343 7.656 -0.313 RESID 95 (E): N 120.194 120.194 114.832 5.362 RESID 95 (E): HA 4.161 4.161 4.223 -0.062 RESID 95 (E): C 176.704 176.704 175.055 1.649 RESID 95 (E): CA 57.795 57.795 56.410 1.385 RESID 95 (E): CB 30.121 30.121 30.929 -0.808 RESID 95 (E): H 7.707 7.707 7.689 0.018 RESID 96 (N): N 118.074 118.074 118.624 -0.550 RESID 96 (N): HA 4.580 4.580 4.901 -0.321 RESID 96 (N): C 176.061 176.061 175.585 0.476 RESID 96 (N): CA 54.092 54.092 52.683 1.409 RESID 96 (N): CB 38.864 38.864 38.776 0.088 RESID 96 (N): H 8.195 8.195 8.137 0.058 RESID 97 (L): N 120.760 120.760 122.656 -1.896 RESID 97 (L): HA 4.142 4.142 3.721 0.421 RESID 97 (L): C 177.094 177.094 176.685 0.409 RESID 97 (L): CA 55.429 55.429 56.049 -0.620 RESID 97 (L): CB 42.562 42.562 41.764 0.798 RESID 97 (L): H 7.912 7.912 8.451 -0.539 RESID 98 (Y): N 118.892 118.892 115.270 3.622 RESID 98 (Y): HA 4.520 4.520 4.089 0.431 RESID 98 (Y): C 175.296 175.296 175.749 -0.453 RESID 98 (Y): CA 57.640 57.640 59.031 -1.391 RESID 98 (Y): CB 38.660 38.660 36.902 1.758 RESID 98 (Y): H 7.898 7.898 7.906 -0.008 RESID 99 (F): N 121.225 121.225 118.285 2.940 RESID 99 (F): HA 4.478 4.478 4.342 0.136 RESID 99 (F): C 174.558 174.558 176.069 -1.511 RESID 99 (F): CA 58.151 58.151 59.531 -1.380 RESID 99 (F): CB 39.561 39.561 39.025 0.536 RESID 99 (F): H 7.931 7.931 7.460 0.471 N HA C CA CB H RESID 2 (K): 0.116 -0.484 0.593 -0.273 -0.746 0.520 RESID 3 (V): 2.962 -0.178 0.534 1.252 -1.198 0.684 RESID 4 (T): 0.530 -0.354 -1.289 0.583 0.284 0.543 RESID 5 (L): -0.634 0.310 -1.008 -1.833 -1.686 0.220 RESID 6 (K): -1.339 0.310 0.162 0.269 -1.541 0.197 RESID 7 (T): -0.307 0.542 ----- 1.361 -0.360 0.039 RESID 8 (P): ----- 0.030 0.295 0.340 0.082 ----- RESID 9 (S): -2.830 0.170 -1.294 -1.461 -1.132 -0.062 RESID 10 (G): 0.126 ----- 2.236 -0.645 ----- -0.213 RESID 11 (D): 3.536 0.115 0.720 0.358 -1.089 0.440 RESID 12 (K): 0.951 0.066 -0.086 0.154 0.074 0.395 RESID 13 (T): -0.050 0.284 -0.626 -0.132 0.724 0.601 RESID 14 (I): 0.994 0.194 -0.069 -0.460 0.631 0.186 RESID 15 (E): 0.062 -0.085 0.255 -0.235 0.648 -0.068 RESID 16 (C): 1.034 0.129 ----- 0.305 1.395 0.365 RESID 17 (P): ----- 0.224 -0.788 -0.400 0.886 ----- RESID 18 (A): -0.216 -0.056 0.304 0.453 0.560 0.193 RESID 19 (D): 1.361 0.098 0.339 -0.218 -1.573 0.205 RESID 20 (T): 0.200 0.337 -1.459 0.415 1.615 0.700 RESID 21 (Y): -1.630 -0.094 -5.766 -4.677 0.471 -0.040 RESID 22 (I): -3.678 -0.018 -0.620 -0.268 0.330 0.160 RESID 23 (L): -1.891 -0.031 -1.849 -0.003 2.338 -0.246 RESID 24 (D): -3.203 0.078 1.019 0.450 -1.055 -1.542 RESID 25 (A): 0.332 0.169 1.198 0.343 0.803 0.511 RESID 26 (A): -0.435 0.003 -0.118 -0.032 0.116 0.181 RESID 27 (E): 1.541 0.187 -8.751 1.087 0.209 0.386 RESID 28 (E): 2.201 0.041 -0.167 0.765 -0.494 0.533 RESID 29 (A): 0.585 0.328 -0.238 -1.083 -0.551 -0.539 RESID 30 (G): 2.094 ----- 0.160 0.859 ----- 0.423 RESID 31 (L): 1.260 -0.064 -1.934 0.597 0.363 0.582 RESID 32 (D): -1.528 0.241 -0.074 0.064 1.283 -0.264 RESID 33 (L): 3.787 0.036 ----- -0.914 -1.523 0.588 RESID 34 (P): ----- 0.069 ----- -0.088 1.105 ----- RESID 46 (A): ----- 0.363 0.443 1.736 -1.050 ----- RESID 47 (G): 0.615 ----- 6.260 -0.656 ----- 1.613 RESID 48 (K): 0.563 -0.053 -0.226 1.244 1.758 0.315 RESID 49 (V): 1.291 0.065 -0.438 -0.231 0.464 1.222 RESID 50 (A): -29.078 0.008 0.508 -0.663 -0.253 -0.111 RESID 51 (A): 0.647 -0.135 -0.183 1.516 1.223 -0.295 RESID 52 (G): 0.405 ----- -1.897 -1.331 ----- -0.075 RESID 53 (T): -5.876 0.190 0.609 -0.375 -0.169 -0.097 RESID 54 (V): -4.471 0.218 0.601 -0.583 1.409 -0.187 RESID 55 (D): -0.284 0.249 0.974 -0.194 2.239 0.844 RESID 56 (Q): -0.979 0.436 0.244 -1.060 0.147 0.807 RESID 57 (S): 1.205 -0.042 0.080 2.188 -0.047 0.634 RESID 58 (D): -2.598 -0.170 2.291 1.758 -0.517 0.463 RESID 59 (Q): 3.228 -0.209 -1.991 0.732 -1.831 0.624 RESID 60 (S): -5.120 0.240 -2.015 -1.134 1.476 0.237 RESID 61 (F): 7.004 -0.429 1.639 4.975 4.630 -0.271 RESID 62 (L): -1.093 0.038 2.896 -0.066 -0.894 3.278 RESID 63 (D): -2.062 -0.167 0.510 -1.564 -1.937 0.523 RESID 64 (D): -2.493 -0.056 1.301 0.216 -0.189 -0.359 RESID 65 (A): 4.403 0.029 0.983 0.094 -0.289 -0.205 RESID 66 (Q): 2.418 0.240 2.357 0.544 0.316 1.158 RESID 67 (M): -1.213 -0.025 2.959 1.421 0.991 1.006 RESID 68 (G): 4.770 ----- -0.846 0.126 ----- 0.477 RESID 69 (N): -0.567 0.461 -0.677 0.149 0.795 -0.158 RESID 70 (G): -0.122 ----- 0.879 0.417 ----- 0.206 RESID 71 (F): -2.025 0.079 0.976 4.851 -1.455 -0.257 RESID 72 (V): 3.021 0.367 ----- -1.952 -1.943 -0.563 RESID 76 (V): ----- -1.003 -0.672 -0.871 -0.184 ----- RESID 77 (A): -1.313 -0.385 0.258 -1.347 0.266 -1.183 RESID 78 (Y): 3.486 0.326 ----- 0.098 0.185 1.488 RESID 79 (P): ----- 0.041 -0.520 0.382 -0.509 ----- RESID 80 (T): -4.118 0.146 -2.257 -2.351 -0.833 0.317 RESID 81 (S): -0.246 -0.365 0.680 1.264 0.997 0.399 RESID 82 (D): 0.380 0.402 2.606 1.743 -1.202 0.075 RESID 83 (C): 2.390 0.152 -0.808 -0.180 -0.148 0.433 RESID 84 (T): 0.250 0.504 0.707 -1.121 -0.082 0.467 RESID 85 (I): 1.284 -0.066 -0.964 -0.255 1.893 0.305 RESID 86 (Q): -0.006 0.500 -1.177 -2.722 -0.775 0.322 RESID 87 (T): -0.719 0.045 -0.536 -1.160 -0.433 -0.437 RESID 88 (H): -2.981 0.020 2.855 1.861 -1.786 0.903 RESID 89 (Q): -5.111 0.199 -1.288 -0.890 2.422 -0.066 RESID 90 (E): 1.599 -0.437 -0.965 2.012 0.640 0.703 RESID 91 (E): -5.461 -0.044 0.953 1.167 -0.608 0.120 RESID 92 (A): 0.991 0.289 0.476 -0.292 -0.937 -0.188 RESID 93 (L): 3.496 -0.731 -0.178 0.177 -0.277 0.438 RESID 94 (Y): -3.248 0.033 -0.173 -2.050 -0.644 -0.313 RESID 95 (E): 5.362 -0.062 1.649 1.385 -0.808 0.018 RESID 96 (N): -0.550 -0.321 0.476 1.409 0.088 0.058 RESID 97 (L): -1.896 0.421 0.409 -0.620 0.798 -0.539 RESID 98 (Y): 3.622 0.431 -0.453 -1.391 1.758 -0.008 RESID 99 (F): 2.940 0.136 -1.511 -1.380 0.536 0.471 DATA CS_STAT_INFO N RMS: 4.157 ppm Count: 79 Average Difference: 0.242 +/- 4.176 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 91 Average Difference: -0.081 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 1.809 ppm Count: 79 Average Difference: 0.015 +/- 1.821 ppm DATA CS_STAT_INFO CA RMS: 1.379 ppm Count: 85 Average Difference: -0.054 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 1.177 ppm Count: 79 Average Difference: -0.072 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 79 Average Difference: -0.254 +/- 0.619 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 119.221 2.555 RESID 1 (Y): HA 4.900 4.900 4.503 0.397 RESID 1 (Y): C 174.477 174.477 175.857 -1.380 RESID 1 (Y): CA 57.340 57.340 58.437 -1.097 RESID 1 (Y): CB 40.147 40.147 39.408 0.739 RESID 1 (Y): H 8.204 8.204 8.816 -0.612 RESID 2 (K): N 122.911 122.911 124.625 -1.714 RESID 2 (K): HA 4.719 4.719 5.194 -0.475 RESID 2 (K): C 176.369 176.369 175.862 0.507 RESID 2 (K): CA 55.408 55.408 55.862 -0.454 RESID 2 (K): CB 32.636 32.636 32.962 -0.325 RESID 2 (K): H 9.291 9.291 8.738 0.553 RESID 3 (V): N 128.453 128.453 126.157 2.296 RESID 3 (V): HA 4.974 4.974 5.053 -0.079 RESID 3 (V): C 175.283 175.283 174.540 0.743 RESID 3 (V): CA 60.401 60.401 59.492 0.909 RESID 3 (V): CB 33.332 33.332 34.840 -1.508 RESID 3 (V): H 9.268 9.268 8.526 0.742 RESID 4 (T): N 126.298 126.298 126.408 -0.110 RESID 4 (T): HA 4.316 4.316 4.588 -0.272 RESID 4 (T): C 172.907 172.907 174.071 -1.164 RESID 4 (T): CA 63.342 63.342 62.519 0.823 RESID 4 (T): CB 69.170 69.170 68.778 0.393 RESID 4 (T): H 9.623 9.623 9.119 0.504 RESID 5 (L): N 130.058 130.058 130.665 -0.607 RESID 5 (L): HA 5.173 5.173 4.796 0.377 RESID 5 (L): C 174.969 174.969 176.275 -1.306 RESID 5 (L): CA 52.721 52.721 54.586 -1.865 RESID 5 (L): CB 41.530 41.530 43.045 -1.515 RESID 5 (L): H 9.554 9.554 9.372 0.182 RESID 6 (K): N 124.882 124.882 125.625 -0.743 RESID 6 (K): HA 4.884 4.884 4.639 0.245 RESID 6 (K): C 175.730 175.730 176.060 -0.330 RESID 6 (K): CA 55.335 55.335 55.270 0.065 RESID 6 (K): CB 31.006 31.006 31.779 -0.773 RESID 6 (K): H 9.072 9.072 9.010 0.062 RESID 7 (T): N 117.987 117.987 116.720 1.267 RESID 7 (T): HA 5.708 5.708 5.271 0.437 RESID 7 (T): CA 59.875 59.875 58.325 1.550 RESID 7 (T): CB 69.582 69.582 69.788 -0.206 RESID 7 (T): H 7.750 7.750 8.725 -0.975 RESID 8 (P): HA 4.334 4.334 4.334 -0.000 RESID 8 (P): C 177.136 177.136 176.465 0.671 RESID 8 (P): CA 64.777 64.777 64.892 -0.115 RESID 8 (P): CB 31.734 31.734 31.323 0.411 RESID 9 (S): N 109.200 109.200 111.375 -2.175 RESID 9 (S): HA 4.629 4.629 4.557 0.072 RESID 9 (S): C 173.571 173.571 174.204 -0.633 RESID 9 (S): CA 57.371 57.371 58.257 -0.886 RESID 9 (S): CB 63.513 63.513 64.607 -1.094 RESID 9 (S): H 7.739 7.739 7.645 0.094 RESID 10 (G): N 110.027 110.027 110.398 -0.371 RESID 10 (G): C 174.096 174.096 171.765 2.331 RESID 10 (G): CA 43.987 43.987 44.562 -0.575 RESID 10 (G): H 7.526 7.526 7.743 -0.217 RESID 11 (D): N 123.154 123.154 118.826 4.328 RESID 11 (D): HA 5.670 5.670 5.531 0.139 RESID 11 (D): C 176.750 176.750 175.689 1.061 RESID 11 (D): CA 53.710 53.710 53.024 0.686 RESID 11 (D): CB 41.085 41.085 42.485 -1.400 RESID 11 (D): H 8.808 8.808 8.383 0.425 RESID 12 (K): N 123.685 123.685 122.255 1.430 RESID 12 (K): HA 4.678 4.678 4.643 0.035 RESID 12 (K): C 174.777 174.777 175.362 -0.585 RESID 12 (K): CA 55.024 55.024 54.990 0.034 RESID 12 (K): CB 36.206 36.206 35.964 0.242 RESID 12 (K): H 9.108 9.108 8.826 0.282 RESID 13 (T): N 122.136 122.136 123.184 -1.048 RESID 13 (T): HA 5.314 5.314 4.780 0.534 RESID 13 (T): C 174.082 174.082 174.746 -0.664 RESID 13 (T): CA 62.397 62.397 63.224 -0.827 RESID 13 (T): CB 69.809 69.809 68.787 1.022 RESID 13 (T): H 8.935 8.935 8.539 0.396 RESID 14 (I): N 122.466 122.466 121.284 1.182 RESID 14 (I): HA 4.828 4.828 4.707 0.121 RESID 14 (I): C 174.083 174.083 174.164 -0.081 RESID 14 (I): CA 58.456 58.456 58.715 -0.259 RESID 14 (I): CB 41.510 41.510 41.481 0.029 RESID 14 (I): H 9.113 9.113 8.904 0.209 RESID 15 (E): N 121.208 121.208 121.696 -0.488 RESID 15 (E): HA 4.928 4.928 5.059 -0.131 RESID 15 (E): C 175.553 175.553 175.444 0.109 RESID 15 (E): CA 55.179 55.179 55.289 -0.110 RESID 15 (E): CB 31.093 31.093 30.132 0.961 RESID 15 (E): H 8.510 8.510 8.487 0.023 RESID 16 (C): N 125.232 125.232 124.714 0.518 RESID 16 (C): HA 5.086 5.086 4.858 0.228 RESID 16 (C): CA 55.661 55.661 55.113 0.548 RESID 16 (C): CB 31.298 31.298 28.607 2.691 RESID 16 (C): H 9.306 9.306 9.056 0.250 RESID 17 (P): HA 4.535 4.535 4.334 0.201 RESID 17 (P): C 175.733 175.733 176.725 -0.992 RESID 17 (P): CA 62.890 62.890 63.485 -0.595 RESID 17 (P): CB 33.142 33.142 32.211 0.931 RESID 18 (A): N 120.277 120.277 122.169 -1.892 RESID 18 (A): HA 4.252 4.252 4.272 -0.020 RESID 18 (A): C 177.177 177.177 176.858 0.319 RESID 18 (A): CA 53.953 53.953 53.417 0.535 RESID 18 (A): CB 19.449 19.449 18.512 0.937 RESID 18 (A): H 8.622 8.622 8.523 0.099 RESID 19 (D): N 112.081 112.081 110.310 1.771 RESID 19 (D): HA 4.123 4.123 4.325 -0.202 RESID 19 (D): C 175.263 175.263 175.270 -0.007 RESID 19 (D): CA 52.705 52.705 53.168 -0.463 RESID 19 (D): CB 39.747 39.747 42.157 -2.410 RESID 19 (D): H 7.950 7.950 7.638 0.312 RESID 20 (T): N 117.760 117.760 117.283 0.477 RESID 20 (T): HA 4.555 4.555 4.403 0.152 RESID 20 (T): C 171.521 171.521 173.238 -1.717 RESID 20 (T): CA 61.849 61.849 61.252 0.597 RESID 20 (T): CB 72.498 72.498 70.794 1.704 RESID 20 (T): H 7.550 7.550 7.147 0.403 RESID 21 (Y): N 124.181 124.181 122.759 1.422 RESID 21 (Y): HA 4.690 4.690 4.773 -0.083 RESID 21 (Y): C 171.626 171.626 176.776 -5.150 RESID 21 (Y): CA 55.120 55.120 57.464 -2.344 RESID 21 (Y): CB 38.570 38.570 37.976 0.594 RESID 21 (Y): H 8.594 8.594 8.013 0.581 RESID 22 (I): N 120.076 120.076 123.492 -3.416 RESID 22 (I): HA 3.715 3.715 3.687 0.028 RESID 22 (I): C 177.421 177.421 178.245 -0.824 RESID 22 (I): CA 65.441 65.441 65.729 -0.288 RESID 22 (I): CB 38.297 38.297 38.036 0.261 RESID 22 (I): H 9.140 9.140 8.793 0.347 RESID 23 (L): N 115.378 115.378 116.986 -1.608 RESID 23 (L): HA 3.869 3.869 3.914 -0.045 RESID 23 (L): C 176.741 176.741 178.239 -1.498 RESID 23 (L): CA 57.892 57.892 58.235 -0.343 RESID 23 (L): CB 42.629 42.629 40.501 2.128 RESID 23 (L): H 7.382 7.382 7.735 -0.353 RESID 24 (D): N 116.687 116.687 120.362 -3.675 RESID 24 (D): HA 4.314 4.314 4.244 0.070 RESID 24 (D): C 178.902 178.902 177.942 0.960 RESID 24 (D): CA 57.792 57.792 57.928 -0.136 RESID 24 (D): CB 39.971 39.971 40.563 -0.592 RESID 24 (D): H 6.747 6.747 8.196 -1.449 RESID 25 (A): N 122.742 122.742 122.205 0.537 RESID 25 (A): HA 4.231 4.231 4.034 0.197 RESID 25 (A): C 180.559 180.559 179.380 1.179 RESID 25 (A): CA 54.890 54.890 54.525 0.365 RESID 25 (A): CB 19.192 19.192 18.366 0.826 RESID 25 (A): H 8.045 8.045 7.586 0.459 RESID 26 (A): N 122.264 122.264 122.743 -0.479 RESID 26 (A): HA 3.944 3.944 3.949 -0.004 RESID 26 (A): C 179.219 179.219 179.335 -0.116 RESID 26 (A): CA 55.425 55.425 55.403 0.022 RESID 26 (A): CB 18.695 18.695 18.635 0.060 RESID 26 (A): H 8.701 8.701 8.437 0.264 RESID 27 (E): N 119.508 119.508 117.188 2.320 RESID 27 (E): HA 4.303 4.303 4.149 0.154 RESID 27 (E): C 169.931 169.931 178.767 -8.836 RESID 27 (E): CA 59.543 59.543 58.326 1.217 RESID 27 (E): CB 29.458 29.458 29.323 0.135 RESID 27 (E): H 8.567 8.567 8.358 0.209 RESID 28 (E): N 122.658 122.658 120.379 2.279 RESID 28 (E): HA 4.105 4.105 4.084 0.021 RESID 28 (E): C 177.634 177.634 177.998 -0.364 RESID 28 (E): CA 59.264 59.264 58.721 0.543 RESID 28 (E): CB 29.055 29.055 29.262 -0.207 RESID 28 (E): H 8.164 8.164 7.715 0.449 RESID 29 (A): N 119.216 119.216 118.832 0.384 RESID 29 (A): HA 4.476 4.476 4.142 0.334 RESID 29 (A): C 177.282 177.282 177.503 -0.221 RESID 29 (A): CA 52.052 52.052 53.152 -1.100 RESID 29 (A): CB 19.115 19.115 19.579 -0.464 RESID 29 (A): H 7.433 7.433 8.035 -0.602 RESID 30 (G): N 106.654 106.654 104.237 2.417 RESID 30 (G): C 174.629 174.629 174.702 -0.073 RESID 30 (G): CA 45.391 45.391 44.559 0.832 RESID 30 (G): H 7.932 7.932 7.537 0.395 RESID 31 (L): N 121.203 121.203 120.337 0.866 RESID 31 (L): HA 4.456 4.456 4.395 0.061 RESID 31 (L): C 175.406 175.406 177.488 -2.082 RESID 31 (L): CA 54.656 54.656 54.529 0.127 RESID 31 (L): CB 42.629 42.629 42.232 0.397 RESID 31 (L): H 8.078 8.078 7.438 0.640 RESID 32 (D): N 121.884 121.884 123.602 -1.718 RESID 32 (D): HA 4.909 4.909 4.676 0.233 RESID 32 (D): C 174.882 174.882 174.967 -0.085 RESID 32 (D): CA 53.119 53.119 53.437 -0.318 RESID 32 (D): CB 41.068 41.068 39.938 1.130 RESID 32 (D): H 8.418 8.418 8.633 -0.215 RESID 33 (L): N 124.734 124.734 121.154 3.580 RESID 33 (L): HA 4.665 4.665 4.704 -0.039 RESID 33 (L): CA 51.940 51.940 52.648 -0.708 RESID 33 (L): CB 42.403 42.403 44.075 -1.672 RESID 33 (L): H 8.088 8.088 7.628 0.460 RESID 34 (P): HA 4.372 4.372 4.337 0.035 RESID 34 (P): CA 62.760 62.760 62.915 -0.155 RESID 34 (P): CB 32.298 32.298 31.717 0.581 RESID 46 (A): HA 4.729 4.729 4.465 0.264 RESID 46 (A): C 178.058 178.058 177.358 0.700 RESID 46 (A): CA 53.204 53.204 51.275 1.929 RESID 46 (A): CB 18.088 18.088 19.486 -1.398 RESID 47 (G): N 112.650 112.650 112.017 0.633 RESID 47 (G): C 178.913 178.913 172.792 6.121 RESID 47 (G): CA 44.047 44.047 44.621 -0.574 RESID 47 (G): H 9.815 9.815 8.325 1.490 RESID 48 (K): N 120.076 120.076 118.999 1.077 RESID 48 (K): HA 4.936 4.936 5.042 -0.106 RESID 48 (K): C 175.432 175.432 175.660 -0.228 RESID 48 (K): CA 54.866 54.866 53.712 1.154 RESID 48 (K): CB 36.588 36.588 35.304 1.284 RESID 48 (K): H 9.129 9.129 8.946 0.183 RESID 49 (V): N 127.642 127.642 126.166 1.476 RESID 49 (V): HA 3.940 3.940 3.875 0.065 RESID 49 (V): C 175.133 175.133 175.220 -0.087 RESID 49 (V): CA 63.365 63.365 63.678 -0.313 RESID 49 (V): CB 31.981 31.981 32.159 -0.178 RESID 49 (V): H 9.523 9.523 8.085 1.438 RESID 50 (A): N 102.132 102.132 131.553 -29.421 RESID 50 (A): HA 4.433 4.433 4.281 0.152 RESID 50 (A): C 177.108 177.108 176.913 0.195 RESID 50 (A): CA 52.234 52.234 53.090 -0.856 RESID 50 (A): CB 19.925 19.925 19.662 0.263 RESID 50 (A): H 8.792 8.792 8.745 0.047 RESID 51 (A): N 119.480 119.480 118.686 0.794 RESID 51 (A): HA 4.500 4.500 4.665 -0.165 RESID 51 (A): C 176.563 176.563 176.640 -0.077 RESID 51 (A): CA 52.396 52.396 50.726 1.670 RESID 51 (A): CB 21.708 21.708 20.589 1.119 RESID 51 (A): H 7.745 7.745 8.092 -0.347 RESID 52 (G): N 108.710 108.710 107.816 0.894 RESID 52 (G): C 172.018 172.018 173.610 -1.592 RESID 52 (G): CA 44.029 44.029 45.347 -1.318 RESID 52 (G): H 8.516 8.516 8.526 -0.010 RESID 53 (T): N 106.654 106.654 110.775 -4.121 RESID 53 (T): HA 4.707 4.707 4.572 0.135 RESID 53 (T): C 173.198 173.198 172.786 0.412 RESID 53 (T): CA 59.740 59.740 60.072 -0.332 RESID 53 (T): CB 72.296 72.296 71.947 0.349 RESID 53 (T): H 7.932 7.932 7.987 -0.055 RESID 54 (V): N 110.217 110.217 113.991 -3.774 RESID 54 (V): HA 5.030 5.030 4.432 0.598 RESID 54 (V): C 174.681 174.681 174.060 0.621 RESID 54 (V): CA 58.343 58.343 59.559 -1.216 RESID 54 (V): CB 36.031 36.031 35.533 0.498 RESID 54 (V): H 8.211 8.211 8.157 0.054 RESID 55 (D): N 121.085 121.085 120.987 0.098 RESID 55 (D): HA 5.019 5.019 4.734 0.285 RESID 55 (D): C 175.900 175.900 174.855 1.045 RESID 55 (D): CA 53.179 53.179 53.757 -0.578 RESID 55 (D): CB 43.430 43.430 40.571 2.859 RESID 55 (D): H 9.535 9.535 8.692 0.843 RESID 56 (Q): N 124.248 124.248 124.227 0.021 RESID 56 (Q): HA 5.532 5.532 4.666 0.866 RESID 56 (Q): C 176.233 176.233 175.281 0.952 RESID 56 (Q): CA 53.067 53.067 54.597 -1.530 RESID 56 (Q): CB 28.423 28.423 28.871 -0.448 RESID 56 (Q): H 9.270 9.270 7.770 1.500 RESID 57 (S): N 118.299 118.299 118.193 0.106 RESID 57 (S): HA 4.234 4.234 4.145 0.089 RESID 57 (S): C 175.154 175.154 174.828 0.326 RESID 57 (S): CA 62.676 62.676 61.150 1.526 RESID 57 (S): CB 63.213 63.213 63.336 -0.123 RESID 57 (S): H 8.491 8.491 8.485 0.006 RESID 58 (D): N 119.055 119.055 118.051 1.004 RESID 58 (D): HA 4.719 4.719 4.849 -0.130 RESID 58 (D): C 176.196 176.196 174.701 1.495 RESID 58 (D): CA 55.408 55.408 53.735 1.673 RESID 58 (D): CB 40.293 40.293 42.512 -2.219 RESID 58 (D): H 8.885 8.885 7.998 0.887 RESID 59 (Q): N 122.287 122.287 122.401 -0.114 RESID 59 (Q): HA 4.215 4.215 4.640 -0.425 RESID 59 (Q): C 174.169 174.169 175.724 -1.555 RESID 59 (Q): CA 55.943 55.943 54.712 1.232 RESID 59 (Q): CB 29.290 29.290 30.113 -0.823 RESID 59 (Q): H 8.394 8.394 8.391 0.003 RESID 60 (S): N 113.844 113.844 115.093 -1.249 RESID 60 (S): HA 4.729 4.729 4.422 0.307 RESID 60 (S): C 173.467 173.467 175.069 -1.602 RESID 60 (S): CA 58.201 58.201 61.036 -2.835 RESID 60 (S): CB 65.221 65.221 63.548 1.673 RESID 60 (S): H 8.871 8.871 8.603 0.268 RESID 61 (F): N 123.610 123.610 118.580 5.030 RESID 61 (F): HA 4.397 4.397 4.685 -0.288 RESID 61 (F): C 176.268 176.268 174.063 2.205 RESID 61 (F): CA 60.986 60.986 57.023 3.963 RESID 61 (F): CB 43.362 43.362 41.147 2.215 RESID 61 (F): H 7.691 7.691 7.949 -0.258 RESID 62 (L): N 121.203 121.203 121.982 -0.779 RESID 62 (L): HA 4.346 4.346 4.493 -0.147 RESID 62 (L): C 177.920 177.920 174.638 3.282 RESID 62 (L): CA 54.152 54.152 54.252 -0.100 RESID 62 (L): CB 42.638 42.638 44.331 -1.693 RESID 62 (L): H 10.705 10.705 7.491 3.214 RESID 63 (D): N 121.418 121.418 123.356 -1.938 RESID 63 (D): HA 4.680 4.680 4.951 -0.271 RESID 63 (D): C 176.479 176.479 176.314 0.165 RESID 63 (D): CA 51.738 51.738 53.208 -1.470 RESID 63 (D): CB 41.706 41.706 44.548 -2.842 RESID 63 (D): H 8.672 8.672 8.730 -0.058 RESID 64 (D): N 117.220 117.220 120.514 -3.294 RESID 64 (D): HA 4.283 4.283 4.226 0.057 RESID 64 (D): C 179.309 179.309 178.033 1.276 RESID 64 (D): CA 57.917 57.917 58.166 -0.249 RESID 64 (D): CB 40.862 40.862 40.981 -0.119 RESID 64 (D): H 8.282 8.282 8.810 -0.528 RESID 65 (A): N 125.398 125.398 121.524 3.874 RESID 65 (A): HA 4.137 4.137 4.033 0.104 RESID 65 (A): C 180.917 180.917 179.906 1.011 RESID 65 (A): CA 54.858 54.858 55.037 -0.179 RESID 65 (A): CB 17.749 17.749 18.189 -0.440 RESID 65 (A): H 8.215 8.215 8.193 0.022 RESID 66 (Q): N 119.386 119.386 117.935 1.451 RESID 66 (Q): HA 4.315 4.315 4.105 0.210 RESID 66 (Q): C 180.587 180.587 178.651 1.936 RESID 66 (Q): CA 59.051 59.051 58.972 0.079 RESID 66 (Q): CB 28.727 28.727 28.518 0.209 RESID 66 (Q): H 8.821 8.821 7.996 0.825 RESID 67 (M): N 118.975 118.975 120.725 -1.750 RESID 67 (M): HA 4.432 4.432 4.504 -0.072 RESID 67 (M): C 181.267 181.267 178.332 2.935 RESID 67 (M): CA 59.988 59.988 58.213 1.775 RESID 67 (M): CB 33.535 33.535 32.954 0.581 RESID 67 (M): H 8.504 8.504 8.152 0.352 RESID 68 (G): N 110.904 110.904 106.277 4.627 RESID 68 (G): C 174.778 174.778 175.715 -0.937 RESID 68 (G): CA 46.687 46.687 46.498 0.188 RESID 68 (G): H 8.697 8.697 8.472 0.225 RESID 69 (N): N 118.203 118.203 118.238 -0.035 RESID 69 (N): HA 4.892 4.892 4.520 0.372 RESID 69 (N): C 174.610 174.610 174.926 -0.316 RESID 69 (N): CA 53.121 53.121 52.692 0.429 RESID 69 (N): CB 39.395 39.395 38.732 0.663 RESID 69 (N): H 7.536 7.536 7.589 -0.053 RESID 70 (G): N 104.994 104.994 106.125 -1.131 RESID 70 (G): C 174.423 174.423 173.665 0.758 RESID 70 (G): CA 45.178 45.178 44.779 0.399 RESID 70 (G): H 7.725 7.725 7.439 0.286 RESID 71 (F): N 117.987 117.987 119.255 -1.268 RESID 71 (F): HA 5.041 5.041 4.874 0.167 RESID 71 (F): C 175.618 175.618 174.437 1.181 RESID 71 (F): CA 60.490 60.490 55.572 4.918 RESID 71 (F): CB 39.860 39.860 41.122 -1.262 RESID 71 (F): H 7.750 7.750 7.780 -0.030 RESID 72 (V): N 117.069 117.069 115.969 1.100 RESID 72 (V): HA 5.073 5.073 4.886 0.187 RESID 72 (V): CA 57.273 57.273 59.769 -2.496 RESID 72 (V): CB 34.219 34.219 35.577 -1.358 RESID 72 (V): H 8.578 8.578 9.198 -0.620 RESID 76 (V): HA 2.939 2.939 4.291 -1.352 RESID 76 (V): C 172.825 172.825 173.823 -0.998 RESID 76 (V): CA 59.273 59.273 60.551 -1.278 RESID 76 (V): CB 31.330 31.330 31.237 0.093 RESID 77 (A): N 120.939 120.939 123.441 -2.502 RESID 77 (A): HA 5.141 5.141 5.113 0.028 RESID 77 (A): C 175.744 175.744 175.240 0.504 RESID 77 (A): CA 49.687 49.687 51.057 -1.370 RESID 77 (A): CB 22.339 22.339 22.267 0.072 RESID 77 (A): H 6.318 6.318 7.433 -1.115 RESID 78 (Y): N 122.466 122.466 117.011 5.455 RESID 78 (Y): HA 5.380 5.380 5.033 0.347 RESID 78 (Y): CA 54.396 54.396 54.353 0.043 RESID 78 (Y): CB 39.660 39.660 39.376 0.284 RESID 78 (Y): H 9.113 9.113 7.628 1.485 RESID 79 (P): HA 4.744 4.744 4.480 0.264 RESID 79 (P): C 176.434 176.434 176.643 -0.209 RESID 79 (P): CA 63.345 63.345 62.989 0.356 RESID 79 (P): CB 31.141 31.141 31.894 -0.753 RESID 80 (T): N 110.712 110.712 111.536 -0.824 RESID 80 (T): HA 4.204 4.204 4.054 0.150 RESID 80 (T): C 171.733 171.733 174.375 -2.642 RESID 80 (T): CA 60.121 60.121 61.763 -1.642 RESID 80 (T): CB 68.267 68.267 69.478 -1.211 RESID 80 (T): H 8.470 8.470 8.263 0.207 RESID 81 (S): N 114.994 114.994 115.437 -0.443 RESID 81 (S): HA 3.869 3.869 4.848 -0.979 RESID 81 (S): C 172.754 172.754 172.188 0.566 RESID 81 (S): CA 57.892 57.892 57.575 0.317 RESID 81 (S): CB 66.405 66.405 65.860 0.545 RESID 81 (S): H 7.604 7.604 7.416 0.188 RESID 82 (D): N 120.462 120.462 122.115 -1.653 RESID 82 (D): HA 5.164 5.164 4.891 0.273 RESID 82 (D): C 178.987 178.987 176.383 2.604 RESID 82 (D): CA 56.313 56.313 54.689 1.624 RESID 82 (D): CB 39.386 39.386 41.157 -1.771 RESID 82 (D): H 8.690 8.690 8.645 0.045 RESID 83 (C): N 120.974 120.974 122.266 -1.292 RESID 83 (C): HA 5.139 5.139 5.107 0.032 RESID 83 (C): C 172.614 172.614 173.444 -0.830 RESID 83 (C): CA 56.370 56.370 56.178 0.192 RESID 83 (C): CB 31.550 31.550 31.960 -0.410 RESID 83 (C): H 8.922 8.922 8.768 0.154 RESID 84 (T): N 116.819 116.819 116.733 0.086 RESID 84 (T): HA 5.464 5.464 4.935 0.529 RESID 84 (T): C 173.477 173.477 172.767 0.710 RESID 84 (T): CA 61.171 61.171 62.346 -1.175 RESID 84 (T): CB 70.791 70.791 70.848 -0.057 RESID 84 (T): H 8.637 8.637 8.289 0.348 RESID 85 (I): N 127.705 127.705 126.868 0.837 RESID 85 (I): HA 4.831 4.831 4.911 -0.080 RESID 85 (I): C 174.828 174.828 175.771 -0.943 RESID 85 (I): CA 57.901 57.901 58.075 -0.174 RESID 85 (I): CB 41.567 41.567 39.355 2.212 RESID 85 (I): H 9.433 9.433 9.165 0.268 RESID 86 (Q): N 128.424 128.424 128.287 0.137 RESID 86 (Q): HA 5.081 5.081 4.600 0.481 RESID 86 (Q): C 176.145 176.145 177.175 -1.030 RESID 86 (Q): CA 54.821 54.821 57.252 -2.431 RESID 86 (Q): CB 29.689 29.689 30.273 -0.585 RESID 86 (Q): H 9.533 9.533 9.103 0.430 RESID 87 (T): N 117.634 117.634 119.683 -2.049 RESID 87 (T): HA 4.600 4.600 4.528 0.072 RESID 87 (T): C 175.822 175.822 176.559 -0.737 RESID 87 (T): CA 62.643 62.643 63.467 -0.824 RESID 87 (T): CB 68.604 68.604 69.143 -0.539 RESID 87 (T): H 8.292 8.292 8.969 -0.677 RESID 88 (H): N 117.083 117.083 119.455 -2.372 RESID 88 (H): HA 4.580 4.580 4.594 -0.014 RESID 88 (H): C 177.884 177.884 175.200 2.684 RESID 88 (H): CA 58.580 58.580 56.792 1.788 RESID 88 (H): CB 26.340 26.340 28.273 -1.933 RESID 88 (H): H 9.658 9.658 8.872 0.786 RESID 89 (Q): N 112.869 112.869 117.918 -5.049 RESID 89 (Q): HA 4.735 4.735 4.554 0.181 RESID 89 (Q): C 175.239 175.239 176.874 -1.635 RESID 89 (Q): CA 53.949 53.949 54.775 -0.826 RESID 89 (Q): CB 29.312 29.312 27.541 1.771 RESID 89 (Q): H 7.591 7.591 7.654 -0.063 RESID 90 (E): N 122.583 122.583 121.804 0.779 RESID 90 (E): HA 3.588 3.588 4.046 -0.458 RESID 90 (E): C 177.210 177.210 178.009 -0.799 RESID 90 (E): CA 61.485 61.485 59.457 2.028 RESID 90 (E): CB 29.147 29.147 28.180 0.967 RESID 90 (E): H 8.327 8.327 8.510 -0.183 RESID 91 (E): N 115.209 115.209 120.859 -5.650 RESID 91 (E): HA 4.041 4.041 4.026 0.015 RESID 91 (E): C 179.055 179.055 178.099 0.956 RESID 91 (E): CA 59.647 59.647 58.558 1.089 RESID 91 (E): CB 28.826 28.826 29.313 -0.487 RESID 91 (E): H 8.666 8.666 8.449 0.217 RESID 92 (A): N 121.790 121.790 121.425 0.365 RESID 92 (A): HA 4.212 4.212 3.863 0.349 RESID 92 (A): C 179.762 179.762 178.908 0.854 RESID 92 (A): CA 54.200 54.200 54.555 -0.355 RESID 92 (A): CB 16.917 16.917 17.976 -1.059 RESID 92 (A): H 7.628 7.628 7.974 -0.346 RESID 93 (L): N 119.699 119.699 115.488 4.211 RESID 93 (L): HA 3.263 3.263 3.838 -0.575 RESID 93 (L): C 177.803 177.803 177.324 0.479 RESID 93 (L): CA 57.031 57.031 56.575 0.456 RESID 93 (L): CB 41.310 41.310 41.765 -0.455 RESID 93 (L): H 7.694 7.694 7.477 0.217 RESID 94 (Y): N 116.307 116.307 119.077 -2.770 RESID 94 (Y): HA 4.374 4.374 4.701 -0.327 RESID 94 (Y): C 176.548 176.548 176.616 -0.068 RESID 94 (Y): CA 58.822 58.822 60.365 -1.543 RESID 94 (Y): CB 38.500 38.500 40.300 -1.800 RESID 94 (Y): H 7.343 7.343 7.736 -0.393 RESID 95 (E): N 120.194 120.194 115.832 4.362 RESID 95 (E): HA 4.161 4.161 4.146 0.015 RESID 95 (E): C 176.704 176.704 175.923 0.781 RESID 95 (E): CA 57.795 57.795 57.321 0.474 RESID 95 (E): CB 30.121 30.121 31.191 -1.069 RESID 95 (E): H 7.707 7.707 8.333 -0.626 RESID 96 (N): N 118.074 118.074 112.918 5.156 RESID 96 (N): HA 4.580 4.580 4.548 0.032 RESID 96 (N): C 176.061 176.061 175.208 0.853 RESID 96 (N): CA 54.092 54.092 53.238 0.854 RESID 96 (N): CB 38.864 38.864 39.474 -0.611 RESID 96 (N): H 8.195 8.195 7.901 0.294 RESID 97 (L): N 120.760 120.760 117.146 3.614 RESID 97 (L): HA 4.142 4.142 3.737 0.405 RESID 97 (L): C 177.094 177.094 175.564 1.530 RESID 97 (L): CA 55.429 55.429 56.961 -1.532 RESID 97 (L): CB 42.562 42.562 41.315 1.248 RESID 97 (L): H 7.912 7.912 8.226 -0.314 RESID 98 (Y): N 118.892 118.892 113.880 5.012 RESID 98 (Y): HA 4.520 4.520 3.985 0.535 RESID 98 (Y): C 175.296 175.296 175.355 -0.059 RESID 98 (Y): CA 57.640 57.640 58.659 -1.019 RESID 98 (Y): CB 38.660 38.660 35.421 3.239 RESID 98 (Y): H 7.898 7.898 7.276 0.622 RESID 99 (F): N 121.225 121.225 116.763 4.462 RESID 99 (F): HA 4.478 4.478 4.579 -0.101 RESID 99 (F): C 174.558 174.558 176.947 -2.389 RESID 99 (F): CA 58.151 58.151 57.126 1.025 RESID 99 (F): CB 39.561 39.561 38.966 0.595 RESID 99 (F): H 7.931 7.931 7.093 0.838 N HA C CA CB H RESID 2 (K): -1.714 -0.475 0.507 -0.454 -0.325 0.553 RESID 3 (V): 2.296 -0.079 0.743 0.909 -1.508 0.742 RESID 4 (T): -0.110 -0.272 -1.164 0.823 0.393 0.504 RESID 5 (L): -0.607 0.377 -1.306 -1.865 -1.515 0.182 RESID 6 (K): -0.743 0.245 -0.330 0.065 -0.773 0.062 RESID 7 (T): 1.267 0.437 ----- 1.550 -0.206 -0.975 RESID 8 (P): ----- -0.000 0.671 -0.115 0.411 ----- RESID 9 (S): -2.175 0.072 -0.633 -0.886 -1.094 0.094 RESID 10 (G): -0.371 ----- 2.331 -0.575 ----- -0.217 RESID 11 (D): 4.328 0.139 1.061 0.686 -1.400 0.425 RESID 12 (K): 1.430 0.035 -0.585 0.034 0.242 0.282 RESID 13 (T): -1.048 0.534 -0.664 -0.827 1.022 0.396 RESID 14 (I): 1.182 0.121 -0.081 -0.259 0.029 0.209 RESID 15 (E): -0.488 -0.131 0.109 -0.110 0.961 0.023 RESID 16 (C): 0.518 0.228 ----- 0.548 2.691 0.250 RESID 17 (P): ----- 0.201 -0.992 -0.595 0.931 ----- RESID 18 (A): -1.892 -0.020 0.319 0.535 0.937 0.099 RESID 19 (D): 1.771 -0.202 -0.007 -0.463 -2.410 0.312 RESID 20 (T): 0.477 0.152 -1.717 0.597 1.704 0.403 RESID 21 (Y): 1.422 -0.083 -5.150 -2.344 0.594 0.581 RESID 22 (I): -3.416 0.028 -0.824 -0.288 0.261 0.347 RESID 23 (L): -1.608 -0.045 -1.498 -0.343 2.128 -0.353 RESID 24 (D): -3.675 0.070 0.960 -0.136 -0.592 -1.449 RESID 25 (A): 0.537 0.197 1.179 0.365 0.826 0.459 RESID 26 (A): -0.479 -0.004 -0.116 0.022 0.060 0.264 RESID 27 (E): 2.320 0.154 -8.836 1.217 0.135 0.209 RESID 28 (E): 2.279 0.021 -0.364 0.543 -0.207 0.449 RESID 29 (A): 0.384 0.334 -0.221 -1.100 -0.464 -0.602 RESID 30 (G): 2.417 ----- -0.073 0.832 ----- 0.395 RESID 31 (L): 0.866 0.061 -2.082 0.127 0.397 0.640 RESID 32 (D): -1.718 0.233 -0.085 -0.318 1.130 -0.215 RESID 33 (L): 3.580 -0.039 ----- -0.708 -1.672 0.460 RESID 34 (P): ----- 0.035 ----- -0.155 0.581 ----- RESID 46 (A): ----- 0.264 0.700 1.929 -1.398 ----- RESID 47 (G): 0.633 ----- 6.121 -0.574 ----- 1.490 RESID 48 (K): 1.077 -0.106 -0.228 1.154 1.284 0.183 RESID 49 (V): 1.476 0.065 -0.087 -0.313 -0.178 1.438 RESID 50 (A): -29.421 0.152 0.195 -0.856 0.263 0.047 RESID 51 (A): 0.794 -0.165 -0.077 1.670 1.119 -0.347 RESID 52 (G): 0.894 ----- -1.592 -1.318 ----- -0.010 RESID 53 (T): -4.121 0.135 0.412 -0.332 0.349 -0.055 RESID 54 (V): -3.774 0.598 0.621 -1.216 0.498 0.054 RESID 55 (D): 0.098 0.285 1.045 -0.578 2.859 0.843 RESID 56 (Q): 0.021 0.866 0.952 -1.530 -0.448 1.500 RESID 57 (S): 0.106 0.089 0.326 1.526 -0.123 0.006 RESID 58 (D): 1.004 -0.130 1.495 1.673 -2.219 0.887 RESID 59 (Q): -0.114 -0.425 -1.555 1.232 -0.823 0.003 RESID 60 (S): -1.249 0.307 -1.602 -2.835 1.673 0.268 RESID 61 (F): 5.030 -0.288 2.205 3.963 2.215 -0.258 RESID 62 (L): -0.779 -0.147 3.282 -0.100 -1.693 3.214 RESID 63 (D): -1.938 -0.271 0.165 -1.470 -2.842 -0.058 RESID 64 (D): -3.294 0.057 1.276 -0.249 -0.119 -0.528 RESID 65 (A): 3.874 0.104 1.011 -0.179 -0.440 0.022 RESID 66 (Q): 1.451 0.210 1.936 0.079 0.209 0.825 RESID 67 (M): -1.750 -0.072 2.935 1.775 0.581 0.352 RESID 68 (G): 4.627 ----- -0.937 0.188 ----- 0.225 RESID 69 (N): -0.035 0.372 -0.316 0.429 0.663 -0.053 RESID 70 (G): -1.131 ----- 0.758 0.399 ----- 0.286 RESID 71 (F): -1.268 0.167 1.181 4.918 -1.262 -0.030 RESID 72 (V): 1.100 0.187 ----- -2.496 -1.358 -0.620 RESID 76 (V): ----- -1.352 -0.998 -1.278 0.093 ----- RESID 77 (A): -2.502 0.028 0.504 -1.370 0.072 -1.115 RESID 78 (Y): 5.455 0.347 ----- 0.043 0.284 1.485 RESID 79 (P): ----- 0.264 -0.209 0.356 -0.753 ----- RESID 80 (T): -0.824 0.150 -2.642 -1.642 -1.211 0.207 RESID 81 (S): -0.443 -0.979 0.566 0.317 0.545 0.188 RESID 82 (D): -1.653 0.273 2.604 1.624 -1.771 0.045 RESID 83 (C): -1.292 0.032 -0.830 0.192 -0.410 0.154 RESID 84 (T): 0.086 0.529 0.710 -1.175 -0.057 0.348 RESID 85 (I): 0.837 -0.080 -0.943 -0.174 2.212 0.268 RESID 86 (Q): 0.137 0.481 -1.030 -2.431 -0.585 0.430 RESID 87 (T): -2.049 0.072 -0.737 -0.824 -0.539 -0.677 RESID 88 (H): -2.372 -0.014 2.684 1.788 -1.933 0.786 RESID 89 (Q): -5.049 0.181 -1.635 -0.826 1.771 -0.063 RESID 90 (E): 0.779 -0.458 -0.799 2.028 0.967 -0.183 RESID 91 (E): -5.650 0.015 0.956 1.089 -0.487 0.217 RESID 92 (A): 0.365 0.349 0.854 -0.355 -1.059 -0.346 RESID 93 (L): 4.211 -0.575 0.479 0.456 -0.455 0.217 RESID 94 (Y): -2.770 -0.327 -0.068 -1.543 -1.800 -0.393 RESID 95 (E): 4.362 0.015 0.781 0.474 -1.069 -0.626 RESID 96 (N): 5.156 0.032 0.853 0.854 -0.611 0.294 RESID 97 (L): 3.614 0.405 1.530 -1.532 1.248 -0.314 RESID 98 (Y): 5.012 0.535 -0.059 -1.019 3.239 0.622 RESID 99 (F): 4.462 -0.101 -2.389 1.025 0.595 0.838 DATA CS_STAT_INFO N RMS: 4.128 ppm Count: 79 Average Difference: 0.092 +/- 4.153 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 91 Average Difference: -0.082 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.805 ppm Count: 79 Average Difference: -0.002 +/- 1.817 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 85 Average Difference: 0.010 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 79 Average Difference: -0.014 +/- 1.241 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 79 Average Difference: -0.202 +/- 0.639 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 118.393 3.383 RESID 1 (Y): HA 4.900 4.900 4.860 0.040 RESID 1 (Y): C 174.477 174.477 175.578 -1.101 RESID 1 (Y): CA 57.340 57.340 56.827 0.513 RESID 1 (Y): CB 40.147 40.147 41.324 -1.177 RESID 1 (Y): H 8.204 8.204 8.976 -0.772 RESID 2 (K): N 122.911 122.911 123.122 -0.211 RESID 2 (K): HA 4.719 4.719 5.122 -0.403 RESID 2 (K): C 176.369 176.369 175.904 0.465 RESID 2 (K): CA 55.408 55.408 55.967 -0.559 RESID 2 (K): CB 32.636 32.636 33.043 -0.407 RESID 2 (K): H 9.291 9.291 9.590 -0.299 RESID 3 (V): N 128.453 128.453 126.707 1.746 RESID 3 (V): HA 4.974 4.974 4.977 -0.003 RESID 3 (V): C 175.283 175.283 174.772 0.511 RESID 3 (V): CA 60.401 60.401 59.552 0.849 RESID 3 (V): CB 33.332 33.332 34.885 -1.553 RESID 3 (V): H 9.268 9.268 8.623 0.645 RESID 4 (T): N 126.298 126.298 126.198 0.100 RESID 4 (T): HA 4.316 4.316 4.711 -0.395 RESID 4 (T): C 172.907 172.907 174.111 -1.204 RESID 4 (T): CA 63.342 63.342 62.475 0.867 RESID 4 (T): CB 69.170 69.170 68.327 0.843 RESID 4 (T): H 9.623 9.623 9.122 0.501 RESID 5 (L): N 130.058 130.058 130.643 -0.585 RESID 5 (L): HA 5.173 5.173 4.689 0.484 RESID 5 (L): C 174.969 174.969 175.811 -0.842 RESID 5 (L): CA 52.721 52.721 54.732 -2.011 RESID 5 (L): CB 41.530 41.530 42.845 -1.315 RESID 5 (L): H 9.554 9.554 9.334 0.220 RESID 6 (K): N 124.882 124.882 127.117 -2.235 RESID 6 (K): HA 4.884 4.884 4.512 0.372 RESID 6 (K): C 175.730 175.730 174.891 0.839 RESID 6 (K): CA 55.335 55.335 55.109 0.226 RESID 6 (K): CB 31.006 31.006 33.031 -2.025 RESID 6 (K): H 9.072 9.072 8.733 0.339 RESID 7 (T): N 117.987 117.987 117.066 0.921 RESID 7 (T): HA 5.708 5.708 5.294 0.414 RESID 7 (T): CA 59.875 59.875 58.133 1.742 RESID 7 (T): CB 69.582 69.582 70.466 -0.884 RESID 7 (T): H 7.750 7.750 7.631 0.119 RESID 8 (P): HA 4.334 4.334 4.352 -0.018 RESID 8 (P): C 177.136 177.136 176.604 0.532 RESID 8 (P): CA 64.777 64.777 64.387 0.390 RESID 8 (P): CB 31.734 31.734 31.676 0.058 RESID 9 (S): N 109.200 109.200 112.068 -2.868 RESID 9 (S): HA 4.629 4.629 4.519 0.110 RESID 9 (S): C 173.571 173.571 174.724 -1.153 RESID 9 (S): CA 57.371 57.371 58.957 -1.586 RESID 9 (S): CB 63.513 63.513 65.322 -1.809 RESID 9 (S): H 7.739 7.739 7.735 0.004 RESID 10 (G): N 110.027 110.027 110.148 -0.121 RESID 10 (G): C 174.096 174.096 172.216 1.880 RESID 10 (G): CA 43.987 43.987 45.026 -1.040 RESID 10 (G): H 7.526 7.526 7.930 -0.404 RESID 11 (D): N 123.154 123.154 120.305 2.849 RESID 11 (D): HA 5.670 5.670 5.067 0.603 RESID 11 (D): C 176.750 176.750 175.817 0.933 RESID 11 (D): CA 53.710 53.710 53.996 -0.286 RESID 11 (D): CB 41.085 41.085 41.755 -0.671 RESID 11 (D): H 8.808 8.808 8.235 0.573 RESID 12 (K): N 123.685 123.685 122.545 1.140 RESID 12 (K): HA 4.678 4.678 4.572 0.106 RESID 12 (K): C 174.777 174.777 174.763 0.014 RESID 12 (K): CA 55.024 55.024 55.213 -0.189 RESID 12 (K): CB 36.206 36.206 36.291 -0.085 RESID 12 (K): H 9.108 9.108 8.679 0.429 RESID 13 (T): N 122.136 122.136 122.652 -0.516 RESID 13 (T): HA 5.314 5.314 5.002 0.312 RESID 13 (T): C 174.082 174.082 174.908 -0.826 RESID 13 (T): CA 62.397 62.397 62.544 -0.147 RESID 13 (T): CB 69.809 69.809 68.836 0.973 RESID 13 (T): H 8.935 8.935 8.399 0.536 RESID 14 (I): N 122.466 122.466 121.239 1.227 RESID 14 (I): HA 4.828 4.828 4.715 0.113 RESID 14 (I): C 174.083 174.083 174.046 0.037 RESID 14 (I): CA 58.456 58.456 58.705 -0.249 RESID 14 (I): CB 41.510 41.510 41.544 -0.034 RESID 14 (I): H 9.113 9.113 8.923 0.190 RESID 15 (E): N 121.208 121.208 121.891 -0.683 RESID 15 (E): HA 4.928 4.928 4.914 0.014 RESID 15 (E): C 175.553 175.553 175.458 0.095 RESID 15 (E): CA 55.179 55.179 55.357 -0.178 RESID 15 (E): CB 31.093 31.093 29.968 1.125 RESID 15 (E): H 8.510 8.510 8.459 0.051 RESID 16 (C): N 125.232 125.232 124.896 0.336 RESID 16 (C): HA 5.086 5.086 4.897 0.189 RESID 16 (C): CA 55.661 55.661 55.110 0.551 RESID 16 (C): CB 31.298 31.298 28.791 2.507 RESID 16 (C): H 9.306 9.306 8.888 0.418 RESID 17 (P): HA 4.535 4.535 4.315 0.220 RESID 17 (P): C 175.733 175.733 176.502 -0.769 RESID 17 (P): CA 62.890 62.890 63.247 -0.357 RESID 17 (P): CB 33.142 33.142 32.291 0.851 RESID 18 (A): N 120.277 120.277 121.166 -0.889 RESID 18 (A): HA 4.252 4.252 4.152 0.100 RESID 18 (A): C 177.177 177.177 176.556 0.621 RESID 18 (A): CA 53.953 53.953 53.055 0.898 RESID 18 (A): CB 19.449 19.449 18.453 0.996 RESID 18 (A): H 8.622 8.622 8.397 0.225 RESID 19 (D): N 112.081 112.081 110.804 1.277 RESID 19 (D): HA 4.123 4.123 4.237 -0.114 RESID 19 (D): C 175.263 175.263 175.358 -0.095 RESID 19 (D): CA 52.705 52.705 53.316 -0.611 RESID 19 (D): CB 39.747 39.747 42.011 -2.264 RESID 19 (D): H 7.950 7.950 7.592 0.358 RESID 20 (T): N 117.760 117.760 118.279 -0.519 RESID 20 (T): HA 4.555 4.555 4.285 0.270 RESID 20 (T): C 171.521 171.521 173.369 -1.848 RESID 20 (T): CA 61.849 61.849 61.202 0.647 RESID 20 (T): CB 72.498 72.498 70.517 1.981 RESID 20 (T): H 7.550 7.550 6.935 0.615 RESID 21 (Y): N 124.181 124.181 123.594 0.587 RESID 21 (Y): HA 4.690 4.690 4.730 -0.040 RESID 21 (Y): C 171.626 171.626 176.550 -4.924 RESID 21 (Y): CA 55.120 55.120 57.288 -2.168 RESID 21 (Y): CB 38.570 38.570 37.830 0.740 RESID 21 (Y): H 8.594 8.594 7.907 0.687 RESID 22 (I): N 120.076 120.076 123.402 -3.326 RESID 22 (I): HA 3.715 3.715 3.749 -0.034 RESID 22 (I): C 177.421 177.421 178.195 -0.774 RESID 22 (I): CA 65.441 65.441 65.739 -0.298 RESID 22 (I): CB 38.297 38.297 37.949 0.348 RESID 22 (I): H 9.140 9.140 9.050 0.090 RESID 23 (L): N 115.378 115.378 116.726 -1.348 RESID 23 (L): HA 3.869 3.869 3.913 -0.044 RESID 23 (L): C 176.741 176.741 178.445 -1.704 RESID 23 (L): CA 57.892 57.892 57.664 0.228 RESID 23 (L): CB 42.629 42.629 40.136 2.493 RESID 23 (L): H 7.382 7.382 7.635 -0.253 RESID 24 (D): N 116.687 116.687 120.455 -3.768 RESID 24 (D): HA 4.314 4.314 4.309 0.005 RESID 24 (D): C 178.902 178.902 177.905 0.997 RESID 24 (D): CA 57.792 57.792 57.972 -0.180 RESID 24 (D): CB 39.971 39.971 41.054 -1.083 RESID 24 (D): H 6.747 6.747 8.323 -1.576 RESID 25 (A): N 122.742 122.742 122.525 0.217 RESID 25 (A): HA 4.231 4.231 4.053 0.178 RESID 25 (A): C 180.559 180.559 179.359 1.200 RESID 25 (A): CA 54.890 54.890 54.550 0.340 RESID 25 (A): CB 19.192 19.192 18.391 0.801 RESID 25 (A): H 8.045 8.045 7.639 0.406 RESID 26 (A): N 122.264 122.264 122.392 -0.128 RESID 26 (A): HA 3.944 3.944 3.942 0.002 RESID 26 (A): C 179.219 179.219 179.261 -0.042 RESID 26 (A): CA 55.425 55.425 55.437 -0.012 RESID 26 (A): CB 18.695 18.695 18.580 0.115 RESID 26 (A): H 8.701 8.701 8.497 0.204 RESID 27 (E): N 119.508 119.508 117.130 2.378 RESID 27 (E): HA 4.303 4.303 4.121 0.182 RESID 27 (E): C 169.931 169.931 178.778 -8.847 RESID 27 (E): CA 59.543 59.543 58.339 1.204 RESID 27 (E): CB 29.458 29.458 29.229 0.230 RESID 27 (E): H 8.567 8.567 7.966 0.601 RESID 28 (E): N 122.658 122.658 120.171 2.487 RESID 28 (E): HA 4.105 4.105 4.094 0.011 RESID 28 (E): C 177.634 177.634 178.096 -0.462 RESID 28 (E): CA 59.264 59.264 58.559 0.705 RESID 28 (E): CB 29.055 29.055 29.223 -0.168 RESID 28 (E): H 8.164 8.164 7.660 0.504 RESID 29 (A): N 119.216 119.216 119.230 -0.014 RESID 29 (A): HA 4.476 4.476 4.159 0.317 RESID 29 (A): C 177.282 177.282 176.971 0.311 RESID 29 (A): CA 52.052 52.052 53.421 -1.369 RESID 29 (A): CB 19.115 19.115 19.445 -0.330 RESID 29 (A): H 7.433 7.433 7.989 -0.556 RESID 30 (G): N 106.654 106.654 103.519 3.135 RESID 30 (G): C 174.629 174.629 174.406 0.223 RESID 30 (G): CA 45.391 45.391 44.514 0.877 RESID 30 (G): H 7.932 7.932 7.408 0.524 RESID 31 (L): N 121.203 121.203 120.387 0.816 RESID 31 (L): HA 4.456 4.456 4.565 -0.109 RESID 31 (L): C 175.406 175.406 177.422 -2.016 RESID 31 (L): CA 54.656 54.656 53.995 0.661 RESID 31 (L): CB 42.629 42.629 42.103 0.526 RESID 31 (L): H 8.078 8.078 7.487 0.591 RESID 32 (D): N 121.884 121.884 124.718 -2.834 RESID 32 (D): HA 4.909 4.909 4.687 0.222 RESID 32 (D): C 174.882 174.882 174.812 0.070 RESID 32 (D): CA 53.119 53.119 53.336 -0.217 RESID 32 (D): CB 41.068 41.068 39.840 1.228 RESID 32 (D): H 8.418 8.418 8.775 -0.357 RESID 33 (L): N 124.734 124.734 121.390 3.344 RESID 33 (L): HA 4.665 4.665 4.560 0.105 RESID 33 (L): CA 51.940 51.940 52.170 -0.230 RESID 33 (L): CB 42.403 42.403 43.449 -1.046 RESID 33 (L): H 8.088 8.088 7.592 0.496 RESID 34 (P): HA 4.372 4.372 4.397 -0.025 RESID 34 (P): CA 62.760 62.760 62.903 -0.143 RESID 34 (P): CB 32.298 32.298 31.944 0.354 RESID 46 (A): HA 4.729 4.729 4.634 0.095 RESID 46 (A): C 178.058 178.058 177.423 0.635 RESID 46 (A): CA 53.204 53.204 51.450 1.754 RESID 46 (A): CB 18.088 18.088 19.040 -0.952 RESID 47 (G): N 112.650 112.650 111.974 0.676 RESID 47 (G): C 178.913 178.913 172.802 6.111 RESID 47 (G): CA 44.047 44.047 44.601 -0.554 RESID 47 (G): H 9.815 9.815 8.347 1.468 RESID 48 (K): N 120.076 120.076 118.950 1.126 RESID 48 (K): HA 4.936 4.936 5.016 -0.080 RESID 48 (K): C 175.432 175.432 175.774 -0.342 RESID 48 (K): CA 54.866 54.866 53.602 1.264 RESID 48 (K): CB 36.588 36.588 35.316 1.272 RESID 48 (K): H 9.129 9.129 8.997 0.132 RESID 49 (V): N 127.642 127.642 126.035 1.607 RESID 49 (V): HA 3.940 3.940 3.889 0.051 RESID 49 (V): C 175.133 175.133 175.257 -0.124 RESID 49 (V): CA 63.365 63.365 63.665 -0.300 RESID 49 (V): CB 31.981 31.981 32.032 -0.051 RESID 49 (V): H 9.523 9.523 8.034 1.489 RESID 50 (A): N 102.132 102.132 130.623 -28.491 RESID 50 (A): HA 4.433 4.433 4.395 0.038 RESID 50 (A): C 177.108 177.108 176.902 0.206 RESID 50 (A): CA 52.234 52.234 52.770 -0.536 RESID 50 (A): CB 19.925 19.925 20.043 -0.118 RESID 50 (A): H 8.792 8.792 8.759 0.033 RESID 51 (A): N 119.480 119.480 118.547 0.933 RESID 51 (A): HA 4.500 4.500 4.606 -0.106 RESID 51 (A): C 176.563 176.563 176.592 -0.029 RESID 51 (A): CA 52.396 52.396 50.929 1.467 RESID 51 (A): CB 21.708 21.708 20.530 1.177 RESID 51 (A): H 7.745 7.745 7.923 -0.178 RESID 52 (G): N 108.710 108.710 107.596 1.114 RESID 52 (G): C 172.018 172.018 173.564 -1.546 RESID 52 (G): CA 44.029 44.029 45.301 -1.272 RESID 52 (G): H 8.516 8.516 8.504 0.012 RESID 53 (T): N 106.654 106.654 111.821 -5.167 RESID 53 (T): HA 4.707 4.707 4.588 0.119 RESID 53 (T): C 173.198 173.198 172.831 0.367 RESID 53 (T): CA 59.740 59.740 60.334 -0.594 RESID 53 (T): CB 72.296 72.296 71.594 0.702 RESID 53 (T): H 7.932 7.932 7.933 -0.001 RESID 54 (V): N 110.217 110.217 113.651 -3.434 RESID 54 (V): HA 5.030 5.030 4.652 0.378 RESID 54 (V): C 174.681 174.681 173.959 0.722 RESID 54 (V): CA 58.343 58.343 59.277 -0.934 RESID 54 (V): CB 36.031 36.031 35.261 0.770 RESID 54 (V): H 8.211 8.211 8.279 -0.068 RESID 55 (D): N 121.085 121.085 121.331 -0.246 RESID 55 (D): HA 5.019 5.019 4.774 0.245 RESID 55 (D): C 175.900 175.900 174.930 0.970 RESID 55 (D): CA 53.179 53.179 53.573 -0.394 RESID 55 (D): CB 43.430 43.430 41.428 2.002 RESID 55 (D): H 9.535 9.535 8.835 0.700 RESID 56 (Q): N 124.248 124.248 124.294 -0.046 RESID 56 (Q): HA 5.532 5.532 4.671 0.861 RESID 56 (Q): C 176.233 176.233 176.098 0.135 RESID 56 (Q): CA 53.067 53.067 53.997 -0.930 RESID 56 (Q): CB 28.423 28.423 28.234 0.189 RESID 56 (Q): H 9.270 9.270 8.064 1.206 RESID 57 (S): N 118.299 118.299 115.136 3.163 RESID 57 (S): HA 4.234 4.234 4.328 -0.094 RESID 57 (S): C 175.154 175.154 174.383 0.771 RESID 57 (S): CA 62.676 62.676 59.678 2.998 RESID 57 (S): CB 63.213 63.213 63.500 -0.287 RESID 57 (S): H 8.491 8.491 7.984 0.507 RESID 58 (D): N 119.055 119.055 122.256 -3.201 RESID 58 (D): HA 4.719 4.719 4.565 0.154 RESID 58 (D): C 176.196 176.196 175.196 1.000 RESID 58 (D): CA 55.408 55.408 55.127 0.281 RESID 58 (D): CB 40.293 40.293 41.104 -0.811 RESID 58 (D): H 8.885 8.885 8.279 0.606 RESID 59 (Q): N 122.287 122.287 119.009 3.278 RESID 59 (Q): HA 4.215 4.215 4.305 -0.090 RESID 59 (Q): C 174.169 174.169 176.215 -2.046 RESID 59 (Q): CA 55.943 55.943 56.466 -0.523 RESID 59 (Q): CB 29.290 29.290 29.635 -0.345 RESID 59 (Q): H 8.394 8.394 8.269 0.125 RESID 60 (S): N 113.844 113.844 117.679 -3.835 RESID 60 (S): HA 4.729 4.729 4.376 0.353 RESID 60 (S): C 173.467 173.467 175.342 -1.875 RESID 60 (S): CA 58.201 58.201 59.297 -1.096 RESID 60 (S): CB 65.221 65.221 63.541 1.680 RESID 60 (S): H 8.871 8.871 8.729 0.142 RESID 61 (F): N 123.610 123.610 122.269 1.341 RESID 61 (F): HA 4.397 4.397 4.374 0.023 RESID 61 (F): C 176.268 176.268 175.815 0.453 RESID 61 (F): CA 60.986 60.986 57.754 3.232 RESID 61 (F): CB 43.362 43.362 39.063 4.299 RESID 61 (F): H 7.691 7.691 8.140 -0.449 RESID 62 (L): N 121.203 121.203 120.741 0.462 RESID 62 (L): HA 4.346 4.346 4.127 0.219 RESID 62 (L): C 177.920 177.920 175.475 2.445 RESID 62 (L): CA 54.152 54.152 54.974 -0.822 RESID 62 (L): CB 42.638 42.638 41.715 0.923 RESID 62 (L): H 10.705 10.705 7.770 2.935 RESID 63 (D): N 121.418 121.418 126.508 -5.090 RESID 63 (D): HA 4.680 4.680 4.736 -0.056 RESID 63 (D): C 176.479 176.479 176.719 -0.240 RESID 63 (D): CA 51.738 51.738 53.079 -1.341 RESID 63 (D): CB 41.706 41.706 44.148 -2.442 RESID 63 (D): H 8.672 8.672 8.109 0.563 RESID 64 (D): N 117.220 117.220 120.168 -2.948 RESID 64 (D): HA 4.283 4.283 4.282 0.001 RESID 64 (D): C 179.309 179.309 178.133 1.176 RESID 64 (D): CA 57.917 57.917 58.148 -0.231 RESID 64 (D): CB 40.862 40.862 40.678 0.184 RESID 64 (D): H 8.282 8.282 8.831 -0.549 RESID 65 (A): N 125.398 125.398 122.083 3.315 RESID 65 (A): HA 4.137 4.137 3.976 0.161 RESID 65 (A): C 180.917 180.917 179.673 1.244 RESID 65 (A): CA 54.858 54.858 55.249 -0.391 RESID 65 (A): CB 17.749 17.749 18.233 -0.484 RESID 65 (A): H 8.215 8.215 8.131 0.084 RESID 66 (Q): N 119.386 119.386 117.122 2.264 RESID 66 (Q): HA 4.315 4.315 4.081 0.234 RESID 66 (Q): C 180.587 180.587 178.486 2.101 RESID 66 (Q): CA 59.051 59.051 58.523 0.528 RESID 66 (Q): CB 28.727 28.727 28.236 0.491 RESID 66 (Q): H 8.821 8.821 7.622 1.199 RESID 67 (M): N 118.975 118.975 120.584 -1.609 RESID 67 (M): HA 4.432 4.432 4.544 -0.112 RESID 67 (M): C 181.267 181.267 178.360 2.907 RESID 67 (M): CA 59.988 59.988 58.382 1.606 RESID 67 (M): CB 33.535 33.535 32.889 0.646 RESID 67 (M): H 8.504 8.504 8.029 0.475 RESID 68 (G): N 110.904 110.904 105.987 4.917 RESID 68 (G): C 174.778 174.778 175.454 -0.676 RESID 68 (G): CA 46.687 46.687 46.238 0.449 RESID 68 (G): H 8.697 8.697 8.452 0.245 RESID 69 (N): N 118.203 118.203 118.760 -0.557 RESID 69 (N): HA 4.892 4.892 4.542 0.350 RESID 69 (N): C 174.610 174.610 174.364 0.246 RESID 69 (N): CA 53.121 53.121 53.785 -0.664 RESID 69 (N): CB 39.395 39.395 38.984 0.410 RESID 69 (N): H 7.536 7.536 7.540 -0.004 RESID 70 (G): N 104.994 104.994 105.531 -0.537 RESID 70 (G): C 174.423 174.423 173.649 0.774 RESID 70 (G): CA 45.178 45.178 44.756 0.422 RESID 70 (G): H 7.725 7.725 7.017 0.708 RESID 71 (F): N 117.987 117.987 119.846 -1.859 RESID 71 (F): HA 5.041 5.041 4.849 0.192 RESID 71 (F): C 175.618 175.618 174.473 1.145 RESID 71 (F): CA 60.490 60.490 55.618 4.872 RESID 71 (F): CB 39.860 39.860 40.908 -1.048 RESID 71 (F): H 7.750 7.750 7.837 -0.087 RESID 72 (V): N 117.069 117.069 113.785 3.284 RESID 72 (V): HA 5.073 5.073 4.809 0.264 RESID 72 (V): CA 57.273 57.273 58.805 -1.532 RESID 72 (V): CB 34.219 34.219 35.502 -1.283 RESID 72 (V): H 8.578 8.578 8.881 -0.303 RESID 76 (V): HA 2.939 2.939 4.159 -1.220 RESID 76 (V): C 172.825 172.825 174.117 -1.292 RESID 76 (V): CA 59.273 59.273 61.459 -2.186 RESID 76 (V): CB 31.330 31.330 31.537 -0.207 RESID 77 (A): N 120.939 120.939 123.402 -2.463 RESID 77 (A): HA 5.141 5.141 5.109 0.032 RESID 77 (A): C 175.744 175.744 175.203 0.541 RESID 77 (A): CA 49.687 49.687 51.124 -1.437 RESID 77 (A): CB 22.339 22.339 22.418 -0.079 RESID 77 (A): H 6.318 6.318 7.533 -1.215 RESID 78 (Y): N 122.466 122.466 117.743 4.723 RESID 78 (Y): HA 5.380 5.380 5.147 0.233 RESID 78 (Y): CA 54.396 54.396 54.125 0.271 RESID 78 (Y): CB 39.660 39.660 39.476 0.184 RESID 78 (Y): H 9.113 9.113 7.658 1.455 RESID 79 (P): HA 4.744 4.744 4.680 0.064 RESID 79 (P): C 176.434 176.434 176.995 -0.561 RESID 79 (P): CA 63.345 63.345 62.875 0.470 RESID 79 (P): CB 31.141 31.141 32.077 -0.936 RESID 80 (T): N 110.712 110.712 112.855 -2.143 RESID 80 (T): HA 4.204 4.204 3.969 0.235 RESID 80 (T): C 171.733 171.733 174.141 -2.408 RESID 80 (T): CA 60.121 60.121 61.667 -1.546 RESID 80 (T): CB 68.267 68.267 69.126 -0.859 RESID 80 (T): H 8.470 8.470 8.110 0.360 RESID 81 (S): N 114.994 114.994 115.976 -0.982 RESID 81 (S): HA 3.869 3.869 4.489 -0.620 RESID 81 (S): C 172.754 172.754 172.070 0.684 RESID 81 (S): CA 57.892 57.892 57.047 0.845 RESID 81 (S): CB 66.405 66.405 66.096 0.309 RESID 81 (S): H 7.604 7.604 7.194 0.410 RESID 82 (D): N 120.462 120.462 122.334 -1.872 RESID 82 (D): HA 5.164 5.164 4.885 0.279 RESID 82 (D): C 178.987 178.987 175.880 3.107 RESID 82 (D): CA 56.313 56.313 55.131 1.182 RESID 82 (D): CB 39.386 39.386 40.744 -1.358 RESID 82 (D): H 8.690 8.690 8.654 0.036 RESID 83 (C): N 120.974 120.974 120.332 0.642 RESID 83 (C): HA 5.139 5.139 5.058 0.081 RESID 83 (C): C 172.614 172.614 173.437 -0.823 RESID 83 (C): CA 56.370 56.370 55.657 0.713 RESID 83 (C): CB 31.550 31.550 31.861 -0.311 RESID 83 (C): H 8.922 8.922 8.332 0.590 RESID 84 (T): N 116.819 116.819 116.615 0.204 RESID 84 (T): HA 5.464 5.464 4.969 0.495 RESID 84 (T): C 173.477 173.477 173.003 0.474 RESID 84 (T): CA 61.171 61.171 62.474 -1.303 RESID 84 (T): CB 70.791 70.791 70.490 0.301 RESID 84 (T): H 8.637 8.637 8.176 0.461 RESID 85 (I): N 127.705 127.705 126.916 0.789 RESID 85 (I): HA 4.831 4.831 4.967 -0.136 RESID 85 (I): C 174.828 174.828 175.549 -0.721 RESID 85 (I): CA 57.901 57.901 58.101 -0.200 RESID 85 (I): CB 41.567 41.567 39.428 2.139 RESID 85 (I): H 9.433 9.433 9.101 0.332 RESID 86 (Q): N 128.424 128.424 128.308 0.116 RESID 86 (Q): HA 5.081 5.081 4.667 0.414 RESID 86 (Q): C 176.145 176.145 177.135 -0.990 RESID 86 (Q): CA 54.821 54.821 57.057 -2.236 RESID 86 (Q): CB 29.689 29.689 30.611 -0.922 RESID 86 (Q): H 9.533 9.533 9.081 0.452 RESID 87 (T): N 117.634 117.634 120.297 -2.663 RESID 87 (T): HA 4.600 4.600 4.495 0.105 RESID 87 (T): C 175.822 175.822 176.669 -0.847 RESID 87 (T): CA 62.643 62.643 63.459 -0.816 RESID 87 (T): CB 68.604 68.604 69.102 -0.498 RESID 87 (T): H 8.292 8.292 8.868 -0.576 RESID 88 (H): N 117.083 117.083 119.810 -2.727 RESID 88 (H): HA 4.580 4.580 4.620 -0.040 RESID 88 (H): C 177.884 177.884 175.270 2.614 RESID 88 (H): CA 58.580 58.580 56.817 1.763 RESID 88 (H): CB 26.340 26.340 28.042 -1.702 RESID 88 (H): H 9.658 9.658 8.906 0.752 RESID 89 (Q): N 112.869 112.869 118.459 -5.590 RESID 89 (Q): HA 4.735 4.735 4.588 0.147 RESID 89 (Q): C 175.239 175.239 176.529 -1.290 RESID 89 (Q): CA 53.949 53.949 54.461 -0.511 RESID 89 (Q): CB 29.312 29.312 26.945 2.367 RESID 89 (Q): H 7.591 7.591 7.858 -0.267 RESID 90 (E): N 122.583 122.583 120.748 1.835 RESID 90 (E): HA 3.588 3.588 4.032 -0.444 RESID 90 (E): C 177.210 177.210 177.998 -0.788 RESID 90 (E): CA 61.485 61.485 59.343 2.142 RESID 90 (E): CB 29.147 29.147 28.604 0.543 RESID 90 (E): H 8.327 8.327 7.588 0.739 RESID 91 (E): N 115.209 115.209 120.429 -5.220 RESID 91 (E): HA 4.041 4.041 4.038 0.003 RESID 91 (E): C 179.055 179.055 177.983 1.072 RESID 91 (E): CA 59.647 59.647 58.726 0.921 RESID 91 (E): CB 28.826 28.826 29.091 -0.265 RESID 91 (E): H 8.666 8.666 8.417 0.249 RESID 92 (A): N 121.790 121.790 120.782 1.008 RESID 92 (A): HA 4.212 4.212 3.862 0.350 RESID 92 (A): C 179.762 179.762 179.028 0.734 RESID 92 (A): CA 54.200 54.200 54.526 -0.326 RESID 92 (A): CB 16.917 16.917 17.738 -0.821 RESID 92 (A): H 7.628 7.628 8.018 -0.390 RESID 93 (L): N 119.699 119.699 118.005 1.694 RESID 93 (L): HA 3.263 3.263 3.848 -0.585 RESID 93 (L): C 177.803 177.803 178.082 -0.279 RESID 93 (L): CA 57.031 57.031 56.952 0.079 RESID 93 (L): CB 41.310 41.310 41.504 -0.194 RESID 93 (L): H 7.694 7.694 7.252 0.442 RESID 94 (Y): N 116.307 116.307 118.292 -1.985 RESID 94 (Y): HA 4.374 4.374 4.385 -0.011 RESID 94 (Y): C 176.548 176.548 176.779 -0.231 RESID 94 (Y): CA 58.822 58.822 60.877 -2.054 RESID 94 (Y): CB 38.500 38.500 39.379 -0.879 RESID 94 (Y): H 7.343 7.343 7.493 -0.150 RESID 95 (E): N 120.194 120.194 114.903 5.291 RESID 95 (E): HA 4.161 4.161 4.293 -0.132 RESID 95 (E): C 176.704 176.704 175.936 0.768 RESID 95 (E): CA 57.795 57.795 56.984 0.811 RESID 95 (E): CB 30.121 30.121 31.787 -1.666 RESID 95 (E): H 7.707 7.707 8.590 -0.883 RESID 96 (N): N 118.074 118.074 114.054 4.020 RESID 96 (N): HA 4.580 4.580 4.812 -0.232 RESID 96 (N): C 176.061 176.061 174.932 1.129 RESID 96 (N): CA 54.092 54.092 53.727 0.365 RESID 96 (N): CB 38.864 38.864 40.310 -1.446 RESID 96 (N): H 8.195 8.195 7.886 0.309 RESID 97 (L): N 120.760 120.760 118.762 1.998 RESID 97 (L): HA 4.142 4.142 3.689 0.453 RESID 97 (L): C 177.094 177.094 175.050 2.044 RESID 97 (L): CA 55.429 55.429 55.317 0.112 RESID 97 (L): CB 42.562 42.562 40.711 1.851 RESID 97 (L): H 7.912 7.912 8.233 -0.321 RESID 98 (Y): N 118.892 118.892 114.091 4.801 RESID 98 (Y): HA 4.520 4.520 4.137 0.383 RESID 98 (Y): C 175.296 175.296 174.292 1.004 RESID 98 (Y): CA 57.640 57.640 58.693 -1.053 RESID 98 (Y): CB 38.660 38.660 37.441 1.219 RESID 98 (Y): H 7.898 7.898 7.893 0.005 RESID 99 (F): N 121.225 121.225 121.608 -0.383 RESID 99 (F): HA 4.478 4.478 4.706 -0.228 RESID 99 (F): C 174.558 174.558 175.133 -0.575 RESID 99 (F): CA 58.151 58.151 56.450 1.701 RESID 99 (F): CB 39.561 39.561 36.918 2.643 RESID 99 (F): H 7.931 7.931 7.565 0.366 N HA C CA CB H RESID 2 (K): -0.211 -0.403 0.465 -0.559 -0.407 -0.299 RESID 3 (V): 1.746 -0.003 0.511 0.849 -1.553 0.645 RESID 4 (T): 0.100 -0.395 -1.204 0.867 0.843 0.501 RESID 5 (L): -0.585 0.484 -0.842 -2.011 -1.315 0.220 RESID 6 (K): -2.235 0.372 0.839 0.226 -2.025 0.339 RESID 7 (T): 0.921 0.414 ----- 1.742 -0.884 0.119 RESID 8 (P): ----- -0.018 0.532 0.390 0.058 ----- RESID 9 (S): -2.868 0.110 -1.153 -1.586 -1.809 0.004 RESID 10 (G): -0.121 ----- 1.880 -1.040 ----- -0.404 RESID 11 (D): 2.849 0.603 0.933 -0.286 -0.671 0.573 RESID 12 (K): 1.140 0.106 0.014 -0.189 -0.085 0.429 RESID 13 (T): -0.516 0.312 -0.826 -0.147 0.973 0.536 RESID 14 (I): 1.227 0.113 0.037 -0.249 -0.034 0.190 RESID 15 (E): -0.683 0.014 0.095 -0.178 1.125 0.051 RESID 16 (C): 0.336 0.189 ----- 0.551 2.507 0.418 RESID 17 (P): ----- 0.220 -0.769 -0.357 0.851 ----- RESID 18 (A): -0.889 0.100 0.621 0.898 0.996 0.225 RESID 19 (D): 1.277 -0.114 -0.095 -0.611 -2.264 0.358 RESID 20 (T): -0.519 0.270 -1.848 0.647 1.981 0.615 RESID 21 (Y): 0.587 -0.040 -4.924 -2.168 0.740 0.687 RESID 22 (I): -3.326 -0.034 -0.774 -0.298 0.348 0.090 RESID 23 (L): -1.348 -0.044 -1.704 0.228 2.493 -0.253 RESID 24 (D): -3.768 0.005 0.997 -0.180 -1.083 -1.576 RESID 25 (A): 0.217 0.178 1.200 0.340 0.801 0.406 RESID 26 (A): -0.128 0.002 -0.042 -0.012 0.115 0.204 RESID 27 (E): 2.378 0.182 -8.847 1.204 0.230 0.601 RESID 28 (E): 2.487 0.011 -0.462 0.705 -0.168 0.504 RESID 29 (A): -0.014 0.317 0.311 -1.369 -0.330 -0.556 RESID 30 (G): 3.135 ----- 0.223 0.877 ----- 0.524 RESID 31 (L): 0.816 -0.109 -2.016 0.661 0.526 0.591 RESID 32 (D): -2.834 0.222 0.070 -0.217 1.228 -0.357 RESID 33 (L): 3.344 0.105 ----- -0.230 -1.046 0.496 RESID 34 (P): ----- -0.025 ----- -0.143 0.354 ----- RESID 46 (A): ----- 0.095 0.635 1.754 -0.952 ----- RESID 47 (G): 0.676 ----- 6.111 -0.554 ----- 1.468 RESID 48 (K): 1.126 -0.080 -0.342 1.264 1.272 0.132 RESID 49 (V): 1.607 0.051 -0.124 -0.300 -0.051 1.489 RESID 50 (A): -28.491 0.038 0.206 -0.536 -0.118 0.033 RESID 51 (A): 0.933 -0.106 -0.029 1.467 1.177 -0.178 RESID 52 (G): 1.114 ----- -1.546 -1.272 ----- 0.012 RESID 53 (T): -5.167 0.119 0.367 -0.594 0.702 -0.001 RESID 54 (V): -3.434 0.378 0.722 -0.934 0.770 -0.068 RESID 55 (D): -0.246 0.245 0.970 -0.394 2.002 0.700 RESID 56 (Q): -0.046 0.861 0.135 -0.930 0.189 1.206 RESID 57 (S): 3.163 -0.094 0.771 2.998 -0.287 0.507 RESID 58 (D): -3.201 0.154 1.000 0.281 -0.811 0.606 RESID 59 (Q): 3.278 -0.090 -2.046 -0.523 -0.345 0.125 RESID 60 (S): -3.835 0.353 -1.875 -1.096 1.680 0.142 RESID 61 (F): 1.341 0.023 0.453 3.232 4.299 -0.449 RESID 62 (L): 0.462 0.219 2.445 -0.822 0.923 2.935 RESID 63 (D): -5.090 -0.056 -0.240 -1.341 -2.442 0.563 RESID 64 (D): -2.948 0.001 1.176 -0.231 0.184 -0.549 RESID 65 (A): 3.315 0.161 1.244 -0.391 -0.484 0.084 RESID 66 (Q): 2.264 0.234 2.101 0.528 0.491 1.199 RESID 67 (M): -1.609 -0.112 2.907 1.606 0.646 0.475 RESID 68 (G): 4.917 ----- -0.676 0.449 ----- 0.245 RESID 69 (N): -0.557 0.350 0.246 -0.664 0.410 -0.004 RESID 70 (G): -0.537 ----- 0.774 0.422 ----- 0.708 RESID 71 (F): -1.859 0.192 1.145 4.872 -1.048 -0.087 RESID 72 (V): 3.284 0.264 ----- -1.532 -1.283 -0.303 RESID 76 (V): ----- -1.220 -1.292 -2.186 -0.207 ----- RESID 77 (A): -2.463 0.032 0.541 -1.437 -0.079 -1.215 RESID 78 (Y): 4.723 0.233 ----- 0.271 0.184 1.455 RESID 79 (P): ----- 0.064 -0.561 0.470 -0.936 ----- RESID 80 (T): -2.143 0.235 -2.408 -1.546 -0.859 0.360 RESID 81 (S): -0.982 -0.620 0.684 0.845 0.309 0.410 RESID 82 (D): -1.872 0.279 3.107 1.182 -1.358 0.036 RESID 83 (C): 0.642 0.081 -0.823 0.713 -0.311 0.590 RESID 84 (T): 0.204 0.495 0.474 -1.303 0.301 0.461 RESID 85 (I): 0.789 -0.136 -0.721 -0.200 2.139 0.332 RESID 86 (Q): 0.116 0.414 -0.990 -2.236 -0.922 0.452 RESID 87 (T): -2.663 0.105 -0.847 -0.816 -0.498 -0.576 RESID 88 (H): -2.727 -0.040 2.614 1.763 -1.702 0.752 RESID 89 (Q): -5.590 0.147 -1.290 -0.511 2.367 -0.267 RESID 90 (E): 1.835 -0.444 -0.788 2.142 0.543 0.739 RESID 91 (E): -5.220 0.003 1.072 0.921 -0.265 0.249 RESID 92 (A): 1.008 0.350 0.734 -0.326 -0.821 -0.390 RESID 93 (L): 1.694 -0.585 -0.279 0.079 -0.194 0.442 RESID 94 (Y): -1.985 -0.011 -0.231 -2.054 -0.879 -0.150 RESID 95 (E): 5.291 -0.132 0.768 0.811 -1.666 -0.883 RESID 96 (N): 4.020 -0.232 1.129 0.365 -1.446 0.309 RESID 97 (L): 1.998 0.453 2.044 0.112 1.851 -0.321 RESID 98 (Y): 4.801 0.383 1.004 -1.053 1.219 0.005 RESID 99 (F): -0.383 -0.228 -0.575 1.701 2.643 0.366 DATA CS_STAT_INFO N RMS: 4.062 ppm Count: 79 Average Difference: 0.285 +/- 4.078 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 91 Average Difference: -0.096 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.757 ppm Count: 79 Average Difference: -0.026 +/- 1.768 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 85 Average Difference: -0.039 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 79 Average Difference: -0.097 +/- 1.261 ppm DATA CS_STAT_INFO HN RMS: 0.666 ppm Count: 79 Average Difference: -0.244 +/- 0.624 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 119.502 2.274 RESID 1 (Y): HA 4.900 4.900 4.710 0.190 RESID 1 (Y): C 174.477 174.477 175.496 -1.019 RESID 1 (Y): CA 57.340 57.340 56.969 0.371 RESID 1 (Y): CB 40.147 40.147 40.072 0.075 RESID 1 (Y): H 8.204 8.204 8.751 -0.547 RESID 2 (K): N 122.911 122.911 123.882 -0.971 RESID 2 (K): HA 4.719 4.719 5.114 -0.395 RESID 2 (K): C 176.369 176.369 175.857 0.512 RESID 2 (K): CA 55.408 55.408 55.840 -0.432 RESID 2 (K): CB 32.636 32.636 32.924 -0.288 RESID 2 (K): H 9.291 9.291 8.830 0.461 RESID 3 (V): N 128.453 128.453 125.867 2.586 RESID 3 (V): HA 4.974 4.974 5.062 -0.088 RESID 3 (V): C 175.283 175.283 174.782 0.501 RESID 3 (V): CA 60.401 60.401 59.181 1.220 RESID 3 (V): CB 33.332 33.332 34.410 -1.078 RESID 3 (V): H 9.268 9.268 8.338 0.930 RESID 4 (T): N 126.298 126.298 125.976 0.322 RESID 4 (T): HA 4.316 4.316 4.635 -0.319 RESID 4 (T): C 172.907 172.907 174.243 -1.336 RESID 4 (T): CA 63.342 63.342 62.586 0.756 RESID 4 (T): CB 69.170 69.170 69.032 0.138 RESID 4 (T): H 9.623 9.623 9.043 0.580 RESID 5 (L): N 130.058 130.058 131.271 -1.213 RESID 5 (L): HA 5.173 5.173 4.783 0.390 RESID 5 (L): C 174.969 174.969 176.164 -1.195 RESID 5 (L): CA 52.721 52.721 54.855 -2.134 RESID 5 (L): CB 41.530 41.530 42.769 -1.239 RESID 5 (L): H 9.554 9.554 9.264 0.289 RESID 6 (K): N 124.882 124.882 125.502 -0.620 RESID 6 (K): HA 4.884 4.884 4.916 -0.032 RESID 6 (K): C 175.730 175.730 176.366 -0.636 RESID 6 (K): CA 55.335 55.335 53.928 1.407 RESID 6 (K): CB 31.006 31.006 31.630 -0.624 RESID 6 (K): H 9.072 9.072 8.974 0.098 RESID 7 (T): N 117.987 117.987 116.555 1.432 RESID 7 (T): HA 5.708 5.708 5.307 0.401 RESID 7 (T): CA 59.875 59.875 58.565 1.310 RESID 7 (T): CB 69.582 69.582 69.709 -0.127 RESID 7 (T): H 7.750 7.750 8.840 -1.090 RESID 8 (P): HA 4.334 4.334 4.422 -0.088 RESID 8 (P): C 177.136 177.136 176.659 0.477 RESID 8 (P): CA 64.777 64.777 64.751 0.026 RESID 8 (P): CB 31.734 31.734 31.349 0.385 RESID 9 (S): N 109.200 109.200 110.232 -1.032 RESID 9 (S): HA 4.629 4.629 4.488 0.141 RESID 9 (S): C 173.571 173.571 174.621 -1.050 RESID 9 (S): CA 57.371 57.371 57.703 -0.332 RESID 9 (S): CB 63.513 63.513 64.723 -1.210 RESID 9 (S): H 7.739 7.739 8.240 -0.501 RESID 10 (G): N 110.027 110.027 108.943 1.084 RESID 10 (G): C 174.096 174.096 171.436 2.660 RESID 10 (G): CA 43.987 43.987 45.110 -1.123 RESID 10 (G): H 7.526 7.526 7.826 -0.300 RESID 11 (D): N 123.154 123.154 119.832 3.322 RESID 11 (D): HA 5.670 5.670 5.633 0.037 RESID 11 (D): C 176.750 176.750 174.535 2.215 RESID 11 (D): CA 53.710 53.710 52.790 0.920 RESID 11 (D): CB 41.085 41.085 44.699 -3.614 RESID 11 (D): H 8.808 8.808 8.313 0.495 RESID 12 (K): N 123.685 123.685 121.799 1.886 RESID 12 (K): HA 4.678 4.678 4.687 -0.009 RESID 12 (K): C 174.777 174.777 174.771 0.006 RESID 12 (K): CA 55.024 55.024 55.472 -0.448 RESID 12 (K): CB 36.206 36.206 36.469 -0.263 RESID 12 (K): H 9.108 9.108 8.870 0.238 RESID 13 (T): N 122.136 122.136 121.717 0.419 RESID 13 (T): HA 5.314 5.314 4.927 0.387 RESID 13 (T): C 174.082 174.082 174.936 -0.854 RESID 13 (T): CA 62.397 62.397 62.615 -0.218 RESID 13 (T): CB 69.809 69.809 68.845 0.964 RESID 13 (T): H 8.935 8.935 8.367 0.568 RESID 14 (I): N 122.466 122.466 121.534 0.932 RESID 14 (I): HA 4.828 4.828 4.680 0.148 RESID 14 (I): C 174.083 174.083 174.136 -0.053 RESID 14 (I): CA 58.456 58.456 58.616 -0.160 RESID 14 (I): CB 41.510 41.510 41.753 -0.243 RESID 14 (I): H 9.113 9.113 8.820 0.293 RESID 15 (E): N 121.208 121.208 121.472 -0.264 RESID 15 (E): HA 4.928 4.928 4.844 0.084 RESID 15 (E): C 175.553 175.553 175.422 0.131 RESID 15 (E): CA 55.179 55.179 55.382 -0.203 RESID 15 (E): CB 31.093 31.093 29.945 1.148 RESID 15 (E): H 8.510 8.510 8.475 0.035 RESID 16 (C): N 125.232 125.232 124.789 0.443 RESID 16 (C): HA 5.086 5.086 4.959 0.127 RESID 16 (C): CA 55.661 55.661 55.162 0.499 RESID 16 (C): CB 31.298 31.298 29.285 2.013 RESID 16 (C): H 9.306 9.306 8.838 0.468 RESID 17 (P): HA 4.535 4.535 4.369 0.166 RESID 17 (P): C 175.733 175.733 176.222 -0.489 RESID 17 (P): CA 62.890 62.890 63.352 -0.462 RESID 17 (P): CB 33.142 33.142 32.446 0.696 RESID 18 (A): N 120.277 120.277 120.527 -0.250 RESID 18 (A): HA 4.252 4.252 4.185 0.067 RESID 18 (A): C 177.177 177.177 176.781 0.396 RESID 18 (A): CA 53.953 53.953 53.502 0.451 RESID 18 (A): CB 19.449 19.449 18.745 0.703 RESID 18 (A): H 8.622 8.622 8.468 0.154 RESID 19 (D): N 112.081 112.081 110.116 1.965 RESID 19 (D): HA 4.123 4.123 4.286 -0.163 RESID 19 (D): C 175.263 175.263 175.410 -0.147 RESID 19 (D): CA 52.705 52.705 53.063 -0.358 RESID 19 (D): CB 39.747 39.747 42.420 -2.673 RESID 19 (D): H 7.950 7.950 7.708 0.242 RESID 20 (T): N 117.760 117.760 117.732 0.028 RESID 20 (T): HA 4.555 4.555 4.360 0.195 RESID 20 (T): C 171.521 171.521 173.398 -1.877 RESID 20 (T): CA 61.849 61.849 61.643 0.206 RESID 20 (T): CB 72.498 72.498 70.688 1.810 RESID 20 (T): H 7.550 7.550 7.073 0.477 RESID 21 (Y): N 124.181 124.181 123.273 0.908 RESID 21 (Y): HA 4.690 4.690 4.901 -0.211 RESID 21 (Y): C 171.626 171.626 177.121 -5.495 RESID 21 (Y): CA 55.120 55.120 56.554 -1.434 RESID 21 (Y): CB 38.570 38.570 37.711 0.859 RESID 21 (Y): H 8.594 8.594 8.057 0.537 RESID 22 (I): N 120.076 120.076 123.981 -3.905 RESID 22 (I): HA 3.715 3.715 3.772 -0.057 RESID 22 (I): C 177.421 177.421 178.294 -0.873 RESID 22 (I): CA 65.441 65.441 65.847 -0.407 RESID 22 (I): CB 38.297 38.297 37.970 0.327 RESID 22 (I): H 9.140 9.140 9.012 0.128 RESID 23 (L): N 115.378 115.378 117.371 -1.993 RESID 23 (L): HA 3.869 3.869 3.959 -0.090 RESID 23 (L): C 176.741 176.741 178.475 -1.734 RESID 23 (L): CA 57.892 57.892 58.365 -0.473 RESID 23 (L): CB 42.629 42.629 40.629 2.000 RESID 23 (L): H 7.382 7.382 7.760 -0.378 RESID 24 (D): N 116.687 116.687 120.441 -3.754 RESID 24 (D): HA 4.314 4.314 4.437 -0.123 RESID 24 (D): C 178.902 178.902 178.101 0.801 RESID 24 (D): CA 57.792 57.792 58.135 -0.343 RESID 24 (D): CB 39.971 39.971 40.997 -1.026 RESID 24 (D): H 6.747 6.747 8.495 -1.748 RESID 25 (A): N 122.742 122.742 122.388 0.354 RESID 25 (A): HA 4.231 4.231 4.092 0.139 RESID 25 (A): C 180.559 180.559 179.451 1.108 RESID 25 (A): CA 54.890 54.890 54.575 0.315 RESID 25 (A): CB 19.192 19.192 18.452 0.740 RESID 25 (A): H 8.045 8.045 7.705 0.340 RESID 26 (A): N 122.264 122.264 122.837 -0.573 RESID 26 (A): HA 3.944 3.944 3.969 -0.025 RESID 26 (A): C 179.219 179.219 179.377 -0.158 RESID 26 (A): CA 55.425 55.425 55.408 0.017 RESID 26 (A): CB 18.695 18.695 18.645 0.050 RESID 26 (A): H 8.701 8.701 8.509 0.192 RESID 27 (E): N 119.508 119.508 117.434 2.074 RESID 27 (E): HA 4.303 4.303 4.025 0.278 RESID 27 (E): C 169.931 169.931 178.653 -8.722 RESID 27 (E): CA 59.543 59.543 58.601 0.942 RESID 27 (E): CB 29.458 29.458 29.268 0.190 RESID 27 (E): H 8.567 8.567 8.463 0.104 RESID 28 (E): N 122.658 122.658 120.512 2.146 RESID 28 (E): HA 4.105 4.105 4.068 0.037 RESID 28 (E): C 177.634 177.634 178.268 -0.634 RESID 28 (E): CA 59.264 59.264 58.534 0.730 RESID 28 (E): CB 29.055 29.055 29.658 -0.603 RESID 28 (E): H 8.164 8.164 7.631 0.533 RESID 29 (A): N 119.216 119.216 118.781 0.435 RESID 29 (A): HA 4.476 4.476 4.129 0.347 RESID 29 (A): C 177.282 177.282 177.501 -0.219 RESID 29 (A): CA 52.052 52.052 53.014 -0.962 RESID 29 (A): CB 19.115 19.115 19.731 -0.616 RESID 29 (A): H 7.433 7.433 7.927 -0.494 RESID 30 (G): N 106.654 106.654 104.627 2.027 RESID 30 (G): C 174.629 174.629 174.992 -0.363 RESID 30 (G): CA 45.391 45.391 44.419 0.972 RESID 30 (G): H 7.932 7.932 7.431 0.501 RESID 31 (L): N 121.203 121.203 119.900 1.303 RESID 31 (L): HA 4.456 4.456 4.491 -0.035 RESID 31 (L): C 175.406 175.406 177.631 -2.225 RESID 31 (L): CA 54.656 54.656 54.164 0.491 RESID 31 (L): CB 42.629 42.629 42.590 0.039 RESID 31 (L): H 8.078 8.078 7.404 0.674 RESID 32 (D): N 121.884 121.884 119.578 2.306 RESID 32 (D): HA 4.909 4.909 4.551 0.358 RESID 32 (D): C 174.882 174.882 175.358 -0.476 RESID 32 (D): CA 53.119 53.119 53.663 -0.544 RESID 32 (D): CB 41.068 41.068 39.649 1.419 RESID 32 (D): H 8.418 8.418 8.526 -0.108 RESID 33 (L): N 124.734 124.734 121.598 3.136 RESID 33 (L): HA 4.665 4.665 4.585 0.080 RESID 33 (L): CA 51.940 51.940 52.635 -0.695 RESID 33 (L): CB 42.403 42.403 43.370 -0.967 RESID 33 (L): H 8.088 8.088 7.210 0.878 RESID 34 (P): HA 4.372 4.372 4.523 -0.151 RESID 34 (P): CA 62.760 62.760 62.806 -0.046 RESID 34 (P): CB 32.298 32.298 32.393 -0.095 RESID 46 (A): HA 4.729 4.729 4.384 0.345 RESID 46 (A): C 178.058 178.058 177.374 0.684 RESID 46 (A): CA 53.204 53.204 51.163 2.041 RESID 46 (A): CB 18.088 18.088 19.300 -1.212 RESID 47 (G): N 112.650 112.650 112.125 0.525 RESID 47 (G): C 178.913 178.913 172.699 6.214 RESID 47 (G): CA 44.047 44.047 45.015 -0.968 RESID 47 (G): H 9.815 9.815 8.332 1.483 RESID 48 (K): N 120.076 120.076 120.360 -0.284 RESID 48 (K): HA 4.936 4.936 4.881 0.055 RESID 48 (K): C 175.432 175.432 175.466 -0.034 RESID 48 (K): CA 54.866 54.866 54.398 0.469 RESID 48 (K): CB 36.588 36.588 35.985 0.603 RESID 48 (K): H 9.129 9.129 9.023 0.106 RESID 49 (V): N 127.642 127.642 127.372 0.270 RESID 49 (V): HA 3.940 3.940 3.873 0.067 RESID 49 (V): C 175.133 175.133 175.674 -0.541 RESID 49 (V): CA 63.365 63.365 63.861 -0.496 RESID 49 (V): CB 31.981 31.981 31.563 0.418 RESID 49 (V): H 9.523 9.523 9.015 0.508 RESID 50 (A): N 102.132 102.132 130.665 -28.533 RESID 50 (A): HA 4.433 4.433 4.563 -0.130 RESID 50 (A): C 177.108 177.108 177.049 0.059 RESID 50 (A): CA 52.234 52.234 53.379 -1.145 RESID 50 (A): CB 19.925 19.925 19.773 0.152 RESID 50 (A): H 8.792 8.792 8.507 0.285 RESID 51 (A): N 119.480 119.480 118.331 1.149 RESID 51 (A): HA 4.500 4.500 4.634 -0.134 RESID 51 (A): C 176.563 176.563 176.901 -0.338 RESID 51 (A): CA 52.396 52.396 50.664 1.732 RESID 51 (A): CB 21.708 21.708 20.506 1.202 RESID 51 (A): H 7.745 7.745 7.965 -0.220 RESID 52 (G): N 108.710 108.710 107.396 1.314 RESID 52 (G): C 172.018 172.018 173.686 -1.668 RESID 52 (G): CA 44.029 44.029 45.543 -1.514 RESID 52 (G): H 8.516 8.516 8.526 -0.010 RESID 53 (T): N 106.654 106.654 111.715 -5.061 RESID 53 (T): HA 4.707 4.707 4.499 0.208 RESID 53 (T): C 173.198 173.198 172.772 0.426 RESID 53 (T): CA 59.740 59.740 60.499 -0.759 RESID 53 (T): CB 72.296 72.296 71.932 0.364 RESID 53 (T): H 7.932 7.932 7.921 0.011 RESID 54 (V): N 110.217 110.217 114.366 -4.149 RESID 54 (V): HA 5.030 5.030 4.680 0.350 RESID 54 (V): C 174.681 174.681 174.196 0.485 RESID 54 (V): CA 58.343 58.343 59.404 -1.061 RESID 54 (V): CB 36.031 36.031 35.265 0.766 RESID 54 (V): H 8.211 8.211 8.114 0.097 RESID 55 (D): N 121.085 121.085 120.773 0.312 RESID 55 (D): HA 5.019 5.019 4.778 0.241 RESID 55 (D): C 175.900 175.900 174.973 0.927 RESID 55 (D): CA 53.179 53.179 53.447 -0.267 RESID 55 (D): CB 43.430 43.430 40.893 2.537 RESID 55 (D): H 9.535 9.535 8.759 0.776 RESID 56 (Q): N 124.248 124.248 124.338 -0.090 RESID 56 (Q): HA 5.532 5.532 4.623 0.909 RESID 56 (Q): C 176.233 176.233 175.906 0.327 RESID 56 (Q): CA 53.067 53.067 54.281 -1.214 RESID 56 (Q): CB 28.423 28.423 27.888 0.535 RESID 56 (Q): H 9.270 9.270 8.202 1.068 RESID 57 (S): N 118.299 118.299 117.199 1.100 RESID 57 (S): HA 4.234 4.234 4.185 0.049 RESID 57 (S): C 175.154 175.154 175.061 0.093 RESID 57 (S): CA 62.676 62.676 60.626 2.050 RESID 57 (S): CB 63.213 63.213 63.086 0.127 RESID 57 (S): H 8.491 8.491 8.160 0.331 RESID 58 (D): N 119.055 119.055 118.906 0.149 RESID 58 (D): HA 4.719 4.719 4.601 0.118 RESID 58 (D): C 176.196 176.196 174.993 1.203 RESID 58 (D): CA 55.408 55.408 53.264 2.143 RESID 58 (D): CB 40.293 40.293 38.556 1.738 RESID 58 (D): H 8.885 8.885 8.599 0.286 RESID 59 (Q): N 122.287 122.287 120.270 2.017 RESID 59 (Q): HA 4.215 4.215 4.251 -0.036 RESID 59 (Q): C 174.169 174.169 176.867 -2.698 RESID 59 (Q): CA 55.943 55.943 55.483 0.460 RESID 59 (Q): CB 29.290 29.290 30.377 -1.087 RESID 59 (Q): H 8.394 8.394 7.509 0.885 RESID 60 (S): N 113.844 113.844 120.002 -6.158 RESID 60 (S): HA 4.729 4.729 4.300 0.429 RESID 60 (S): C 173.467 173.467 175.129 -1.662 RESID 60 (S): CA 58.201 58.201 60.710 -2.509 RESID 60 (S): CB 65.221 65.221 63.216 2.005 RESID 60 (S): H 8.871 8.871 8.612 0.259 RESID 61 (F): N 123.610 123.610 115.892 7.718 RESID 61 (F): HA 4.397 4.397 4.789 -0.392 RESID 61 (F): C 176.268 176.268 174.693 1.575 RESID 61 (F): CA 60.986 60.986 55.822 5.164 RESID 61 (F): CB 43.362 43.362 38.917 4.445 RESID 61 (F): H 7.691 7.691 7.691 0.000 RESID 62 (L): N 121.203 121.203 122.269 -1.066 RESID 62 (L): HA 4.346 4.346 4.255 0.091 RESID 62 (L): C 177.920 177.920 175.172 2.748 RESID 62 (L): CA 54.152 54.152 54.408 -0.256 RESID 62 (L): CB 42.638 42.638 43.500 -0.862 RESID 62 (L): H 10.705 10.705 7.430 3.275 RESID 63 (D): N 121.418 121.418 123.024 -1.606 RESID 63 (D): HA 4.680 4.680 4.807 -0.127 RESID 63 (D): C 176.479 176.479 176.662 -0.183 RESID 63 (D): CA 51.738 51.738 53.067 -1.329 RESID 63 (D): CB 41.706 41.706 43.930 -2.224 RESID 63 (D): H 8.672 8.672 8.166 0.506 RESID 64 (D): N 117.220 117.220 121.096 -3.876 RESID 64 (D): HA 4.283 4.283 4.243 0.040 RESID 64 (D): C 179.309 179.309 177.820 1.489 RESID 64 (D): CA 57.917 57.917 58.278 -0.361 RESID 64 (D): CB 40.862 40.862 40.980 -0.118 RESID 64 (D): H 8.282 8.282 8.711 -0.429 RESID 65 (A): N 125.398 125.398 121.339 4.059 RESID 65 (A): HA 4.137 4.137 4.097 0.040 RESID 65 (A): C 180.917 180.917 179.904 1.013 RESID 65 (A): CA 54.858 54.858 54.793 0.065 RESID 65 (A): CB 17.749 17.749 18.137 -0.388 RESID 65 (A): H 8.215 8.215 8.386 -0.171 RESID 66 (Q): N 119.386 119.386 116.981 2.405 RESID 66 (Q): HA 4.315 4.315 4.080 0.235 RESID 66 (Q): C 180.587 180.587 178.179 2.408 RESID 66 (Q): CA 59.051 59.051 58.476 0.575 RESID 66 (Q): CB 28.727 28.727 28.290 0.437 RESID 66 (Q): H 8.821 8.821 7.736 1.085 RESID 67 (M): N 118.975 118.975 120.598 -1.623 RESID 67 (M): HA 4.432 4.432 4.331 0.101 RESID 67 (M): C 181.267 181.267 178.228 3.039 RESID 67 (M): CA 59.988 59.988 58.762 1.226 RESID 67 (M): CB 33.535 33.535 32.562 0.973 RESID 67 (M): H 8.504 8.504 7.851 0.653 RESID 68 (G): N 110.904 110.904 105.817 5.087 RESID 68 (G): C 174.778 174.778 175.715 -0.937 RESID 68 (G): CA 46.687 46.687 46.553 0.134 RESID 68 (G): H 8.697 8.697 7.817 0.880 RESID 69 (N): N 118.203 118.203 118.908 -0.705 RESID 69 (N): HA 4.892 4.892 4.405 0.487 RESID 69 (N): C 174.610 174.610 175.253 -0.643 RESID 69 (N): CA 53.121 53.121 53.456 -0.335 RESID 69 (N): CB 39.395 39.395 38.648 0.747 RESID 69 (N): H 7.536 7.536 7.935 -0.399 RESID 70 (G): N 104.994 104.994 105.728 -0.734 RESID 70 (G): C 174.423 174.423 173.595 0.828 RESID 70 (G): CA 45.178 45.178 44.743 0.435 RESID 70 (G): H 7.725 7.725 7.473 0.252 RESID 71 (F): N 117.987 117.987 120.057 -2.070 RESID 71 (F): HA 5.041 5.041 4.832 0.209 RESID 71 (F): C 175.618 175.618 174.224 1.394 RESID 71 (F): CA 60.490 60.490 55.868 4.622 RESID 71 (F): CB 39.860 39.860 40.608 -0.748 RESID 71 (F): H 7.750 7.750 8.031 -0.281 RESID 72 (V): N 117.069 117.069 116.909 0.160 RESID 72 (V): HA 5.073 5.073 4.881 0.192 RESID 72 (V): CA 57.273 57.273 59.485 -2.212 RESID 72 (V): CB 34.219 34.219 35.470 -1.251 RESID 72 (V): H 8.578 8.578 9.055 -0.477 RESID 76 (V): HA 2.939 2.939 4.282 -1.343 RESID 76 (V): C 172.825 172.825 173.845 -1.020 RESID 76 (V): CA 59.273 59.273 61.541 -2.268 RESID 76 (V): CB 31.330 31.330 31.027 0.303 RESID 77 (A): N 120.939 120.939 123.004 -2.065 RESID 77 (A): HA 5.141 5.141 5.163 -0.022 RESID 77 (A): C 175.744 175.744 175.247 0.497 RESID 77 (A): CA 49.687 49.687 51.036 -1.349 RESID 77 (A): CB 22.339 22.339 22.512 -0.173 RESID 77 (A): H 6.318 6.318 7.685 -1.367 RESID 78 (Y): N 122.466 122.466 116.930 5.536 RESID 78 (Y): HA 5.380 5.380 5.103 0.277 RESID 78 (Y): CA 54.396 54.396 54.353 0.043 RESID 78 (Y): CB 39.660 39.660 39.335 0.325 RESID 78 (Y): H 9.113 9.113 7.610 1.503 RESID 79 (P): HA 4.744 4.744 4.676 0.068 RESID 79 (P): C 176.434 176.434 177.063 -0.629 RESID 79 (P): CA 63.345 63.345 62.916 0.429 RESID 79 (P): CB 31.141 31.141 31.989 -0.848 RESID 80 (T): N 110.712 110.712 112.805 -2.093 RESID 80 (T): HA 4.204 4.204 4.031 0.173 RESID 80 (T): C 171.733 171.733 174.208 -2.475 RESID 80 (T): CA 60.121 60.121 62.009 -1.888 RESID 80 (T): CB 68.267 68.267 69.126 -0.859 RESID 80 (T): H 8.470 8.470 8.188 0.282 RESID 81 (S): N 114.994 114.994 115.786 -0.792 RESID 81 (S): HA 3.869 3.869 4.445 -0.576 RESID 81 (S): C 172.754 172.754 172.082 0.672 RESID 81 (S): CA 57.892 57.892 56.604 1.288 RESID 81 (S): CB 66.405 66.405 65.505 0.900 RESID 81 (S): H 7.604 7.604 7.233 0.371 RESID 82 (D): N 120.462 120.462 120.232 0.230 RESID 82 (D): HA 5.164 5.164 4.777 0.387 RESID 82 (D): C 178.987 178.987 175.587 3.400 RESID 82 (D): CA 56.313 56.313 54.277 2.036 RESID 82 (D): CB 39.386 39.386 40.733 -1.347 RESID 82 (D): H 8.690 8.690 8.626 0.064 RESID 83 (C): N 120.974 120.974 118.475 2.499 RESID 83 (C): HA 5.139 5.139 5.002 0.137 RESID 83 (C): C 172.614 172.614 173.363 -0.749 RESID 83 (C): CA 56.370 56.370 56.215 0.155 RESID 83 (C): CB 31.550 31.550 31.601 -0.051 RESID 83 (C): H 8.922 8.922 8.425 0.497 RESID 84 (T): N 116.819 116.819 116.401 0.418 RESID 84 (T): HA 5.464 5.464 4.918 0.546 RESID 84 (T): C 173.477 173.477 172.966 0.511 RESID 84 (T): CA 61.171 61.171 62.486 -1.315 RESID 84 (T): CB 70.791 70.791 70.500 0.291 RESID 84 (T): H 8.637 8.637 8.165 0.472 RESID 85 (I): N 127.705 127.705 126.976 0.729 RESID 85 (I): HA 4.831 4.831 4.895 -0.064 RESID 85 (I): C 174.828 174.828 175.742 -0.914 RESID 85 (I): CA 57.901 57.901 58.178 -0.277 RESID 85 (I): CB 41.567 41.567 39.278 2.289 RESID 85 (I): H 9.433 9.433 9.145 0.288 RESID 86 (Q): N 128.424 128.424 128.974 -0.550 RESID 86 (Q): HA 5.081 5.081 4.584 0.497 RESID 86 (Q): C 176.145 176.145 177.262 -1.117 RESID 86 (Q): CA 54.821 54.821 57.349 -2.528 RESID 86 (Q): CB 29.689 29.689 30.640 -0.951 RESID 86 (Q): H 9.533 9.533 9.259 0.274 RESID 87 (T): N 117.634 117.634 119.585 -1.951 RESID 87 (T): HA 4.600 4.600 4.541 0.059 RESID 87 (T): C 175.822 175.822 176.697 -0.875 RESID 87 (T): CA 62.643 62.643 63.939 -1.296 RESID 87 (T): CB 68.604 68.604 69.003 -0.399 RESID 87 (T): H 8.292 8.292 9.081 -0.789 RESID 88 (H): N 117.083 117.083 120.308 -3.225 RESID 88 (H): HA 4.580 4.580 4.537 0.043 RESID 88 (H): C 177.884 177.884 175.222 2.662 RESID 88 (H): CA 58.580 58.580 57.275 1.305 RESID 88 (H): CB 26.340 26.340 28.021 -1.681 RESID 88 (H): H 9.658 9.658 8.872 0.786 RESID 89 (Q): N 112.869 112.869 117.887 -5.018 RESID 89 (Q): HA 4.735 4.735 4.638 0.097 RESID 89 (Q): C 175.239 175.239 176.850 -1.611 RESID 89 (Q): CA 53.949 53.949 54.571 -0.622 RESID 89 (Q): CB 29.312 29.312 27.507 1.805 RESID 89 (Q): H 7.591 7.591 8.030 -0.439 RESID 90 (E): N 122.583 122.583 121.764 0.819 RESID 90 (E): HA 3.588 3.588 3.960 -0.372 RESID 90 (E): C 177.210 177.210 177.879 -0.669 RESID 90 (E): CA 61.485 61.485 59.551 1.934 RESID 90 (E): CB 29.147 29.147 28.150 0.997 RESID 90 (E): H 8.327 8.327 8.572 -0.245 RESID 91 (E): N 115.209 115.209 120.898 -5.689 RESID 91 (E): HA 4.041 4.041 4.066 -0.025 RESID 91 (E): C 179.055 179.055 178.118 0.937 RESID 91 (E): CA 59.647 59.647 58.493 1.154 RESID 91 (E): CB 28.826 28.826 29.343 -0.517 RESID 91 (E): H 8.666 8.666 8.437 0.230 RESID 92 (A): N 121.790 121.790 121.107 0.683 RESID 92 (A): HA 4.212 4.212 3.798 0.414 RESID 92 (A): C 179.762 179.762 178.993 0.769 RESID 92 (A): CA 54.200 54.200 54.561 -0.361 RESID 92 (A): CB 16.917 16.917 17.945 -1.028 RESID 92 (A): H 7.628 7.628 8.062 -0.434 RESID 93 (L): N 119.699 119.699 117.733 1.966 RESID 93 (L): HA 3.263 3.263 3.830 -0.567 RESID 93 (L): C 177.803 177.803 177.731 0.072 RESID 93 (L): CA 57.031 57.031 57.220 -0.189 RESID 93 (L): CB 41.310 41.310 41.549 -0.239 RESID 93 (L): H 7.694 7.694 7.211 0.483 RESID 94 (Y): N 116.307 116.307 118.490 -2.183 RESID 94 (Y): HA 4.374 4.374 4.435 -0.061 RESID 94 (Y): C 176.548 176.548 176.159 0.389 RESID 94 (Y): CA 58.822 58.822 60.456 -1.635 RESID 94 (Y): CB 38.500 38.500 39.467 -0.966 RESID 94 (Y): H 7.343 7.343 7.487 -0.144 RESID 95 (E): N 120.194 120.194 116.026 4.168 RESID 95 (E): HA 4.161 4.161 4.185 -0.024 RESID 95 (E): C 176.704 176.704 175.603 1.101 RESID 95 (E): CA 57.795 57.795 56.771 1.024 RESID 95 (E): CB 30.121 30.121 32.046 -1.925 RESID 95 (E): H 7.707 7.707 8.642 -0.935 RESID 96 (N): N 118.074 118.074 113.379 4.695 RESID 96 (N): HA 4.580 4.580 4.521 0.059 RESID 96 (N): C 176.061 176.061 175.095 0.966 RESID 96 (N): CA 54.092 54.092 53.184 0.908 RESID 96 (N): CB 38.864 38.864 38.794 0.070 RESID 96 (N): H 8.195 8.195 7.969 0.226 RESID 97 (L): N 120.760 120.760 118.171 2.589 RESID 97 (L): HA 4.142 4.142 3.696 0.446 RESID 97 (L): C 177.094 177.094 174.932 2.162 RESID 97 (L): CA 55.429 55.429 55.718 -0.289 RESID 97 (L): CB 42.562 42.562 40.472 2.090 RESID 97 (L): H 7.912 7.912 8.018 -0.105 RESID 98 (Y): N 118.892 118.892 111.531 7.361 RESID 98 (Y): HA 4.520 4.520 4.141 0.379 RESID 98 (Y): C 175.296 175.296 176.277 -0.981 RESID 98 (Y): CA 57.640 57.640 59.084 -1.444 RESID 98 (Y): CB 38.660 38.660 36.040 2.620 RESID 98 (Y): H 7.898 7.898 7.571 0.327 RESID 99 (F): N 121.225 121.225 118.053 3.172 RESID 99 (F): HA 4.478 4.478 4.502 -0.024 RESID 99 (F): C 174.558 174.558 176.703 -2.145 RESID 99 (F): CA 58.151 58.151 59.635 -1.484 RESID 99 (F): CB 39.561 39.561 40.025 -0.464 RESID 99 (F): H 7.931 7.931 7.743 0.188 N HA C CA CB H RESID 2 (K): -0.971 -0.395 0.512 -0.432 -0.288 0.461 RESID 3 (V): 2.586 -0.088 0.501 1.220 -1.078 0.930 RESID 4 (T): 0.322 -0.319 -1.336 0.756 0.138 0.580 RESID 5 (L): -1.213 0.390 -1.195 -2.134 -1.239 0.289 RESID 6 (K): -0.620 -0.032 -0.636 1.407 -0.624 0.098 RESID 7 (T): 1.432 0.401 ----- 1.310 -0.127 -1.090 RESID 8 (P): ----- -0.088 0.477 0.026 0.385 ----- RESID 9 (S): -1.032 0.141 -1.050 -0.332 -1.210 -0.501 RESID 10 (G): 1.084 ----- 2.660 -1.123 ----- -0.300 RESID 11 (D): 3.322 0.037 2.215 0.920 -3.614 0.495 RESID 12 (K): 1.886 -0.009 0.006 -0.448 -0.263 0.238 RESID 13 (T): 0.419 0.387 -0.854 -0.218 0.964 0.568 RESID 14 (I): 0.932 0.148 -0.053 -0.160 -0.243 0.293 RESID 15 (E): -0.264 0.084 0.131 -0.203 1.148 0.035 RESID 16 (C): 0.443 0.127 ----- 0.499 2.013 0.468 RESID 17 (P): ----- 0.166 -0.489 -0.462 0.696 ----- RESID 18 (A): -0.250 0.067 0.396 0.451 0.703 0.154 RESID 19 (D): 1.965 -0.163 -0.147 -0.358 -2.673 0.242 RESID 20 (T): 0.028 0.195 -1.877 0.206 1.810 0.477 RESID 21 (Y): 0.908 -0.211 -5.495 -1.434 0.859 0.537 RESID 22 (I): -3.905 -0.057 -0.873 -0.407 0.327 0.128 RESID 23 (L): -1.993 -0.090 -1.734 -0.473 2.000 -0.378 RESID 24 (D): -3.754 -0.123 0.801 -0.343 -1.026 -1.748 RESID 25 (A): 0.354 0.139 1.108 0.315 0.740 0.340 RESID 26 (A): -0.573 -0.025 -0.158 0.017 0.050 0.192 RESID 27 (E): 2.074 0.278 -8.722 0.942 0.190 0.104 RESID 28 (E): 2.146 0.037 -0.634 0.730 -0.603 0.533 RESID 29 (A): 0.435 0.347 -0.219 -0.962 -0.616 -0.494 RESID 30 (G): 2.027 ----- -0.363 0.972 ----- 0.501 RESID 31 (L): 1.303 -0.035 -2.225 0.491 0.039 0.674 RESID 32 (D): 2.306 0.358 -0.476 -0.544 1.419 -0.108 RESID 33 (L): 3.136 0.080 ----- -0.695 -0.967 0.878 RESID 34 (P): ----- -0.151 ----- -0.046 -0.095 ----- RESID 46 (A): ----- 0.345 0.684 2.041 -1.212 ----- RESID 47 (G): 0.525 ----- 6.214 -0.968 ----- 1.483 RESID 48 (K): -0.284 0.055 -0.034 0.469 0.603 0.106 RESID 49 (V): 0.270 0.067 -0.541 -0.496 0.418 0.508 RESID 50 (A): -28.533 -0.130 0.059 -1.145 0.152 0.285 RESID 51 (A): 1.149 -0.134 -0.338 1.732 1.202 -0.220 RESID 52 (G): 1.314 ----- -1.668 -1.514 ----- -0.010 RESID 53 (T): -5.061 0.208 0.426 -0.759 0.364 0.011 RESID 54 (V): -4.149 0.350 0.485 -1.061 0.766 0.097 RESID 55 (D): 0.312 0.241 0.927 -0.267 2.537 0.776 RESID 56 (Q): -0.090 0.909 0.327 -1.214 0.535 1.068 RESID 57 (S): 1.100 0.049 0.093 2.050 0.127 0.331 RESID 58 (D): 0.149 0.118 1.203 2.143 1.738 0.286 RESID 59 (Q): 2.017 -0.036 -2.698 0.460 -1.087 0.885 RESID 60 (S): -6.158 0.429 -1.662 -2.509 2.005 0.259 RESID 61 (F): 7.718 -0.392 1.575 5.164 4.445 0.000 RESID 62 (L): -1.066 0.091 2.748 -0.256 -0.862 3.275 RESID 63 (D): -1.606 -0.127 -0.183 -1.329 -2.224 0.506 RESID 64 (D): -3.876 0.040 1.489 -0.361 -0.118 -0.429 RESID 65 (A): 4.059 0.040 1.013 0.065 -0.388 -0.171 RESID 66 (Q): 2.405 0.235 2.408 0.575 0.437 1.085 RESID 67 (M): -1.623 0.101 3.039 1.226 0.973 0.653 RESID 68 (G): 5.087 ----- -0.937 0.134 ----- 0.880 RESID 69 (N): -0.705 0.487 -0.643 -0.335 0.747 -0.399 RESID 70 (G): -0.734 ----- 0.828 0.435 ----- 0.252 RESID 71 (F): -2.070 0.209 1.394 4.622 -0.748 -0.281 RESID 72 (V): 0.160 0.192 ----- -2.212 -1.251 -0.477 RESID 76 (V): ----- -1.343 -1.020 -2.268 0.303 ----- RESID 77 (A): -2.065 -0.022 0.497 -1.349 -0.173 -1.367 RESID 78 (Y): 5.536 0.277 ----- 0.043 0.325 1.503 RESID 79 (P): ----- 0.068 -0.629 0.429 -0.848 ----- RESID 80 (T): -2.093 0.173 -2.475 -1.888 -0.859 0.282 RESID 81 (S): -0.792 -0.576 0.672 1.288 0.900 0.371 RESID 82 (D): 0.230 0.387 3.400 2.036 -1.347 0.064 RESID 83 (C): 2.499 0.137 -0.749 0.155 -0.051 0.497 RESID 84 (T): 0.418 0.546 0.511 -1.315 0.291 0.472 RESID 85 (I): 0.729 -0.064 -0.914 -0.277 2.289 0.288 RESID 86 (Q): -0.550 0.497 -1.117 -2.528 -0.951 0.274 RESID 87 (T): -1.951 0.059 -0.875 -1.296 -0.399 -0.789 RESID 88 (H): -3.225 0.043 2.662 1.305 -1.681 0.786 RESID 89 (Q): -5.018 0.097 -1.611 -0.622 1.805 -0.439 RESID 90 (E): 0.819 -0.372 -0.669 1.934 0.997 -0.245 RESID 91 (E): -5.689 -0.025 0.937 1.154 -0.517 0.230 RESID 92 (A): 0.683 0.414 0.769 -0.361 -1.028 -0.434 RESID 93 (L): 1.966 -0.567 0.072 -0.189 -0.239 0.483 RESID 94 (Y): -2.183 -0.061 0.389 -1.635 -0.966 -0.144 RESID 95 (E): 4.168 -0.024 1.101 1.024 -1.925 -0.935 RESID 96 (N): 4.695 0.059 0.966 0.908 0.070 0.226 RESID 97 (L): 2.589 0.446 2.162 -0.289 2.090 -0.105 RESID 98 (Y): 7.361 0.379 -0.981 -1.444 2.620 0.327 RESID 99 (F): 3.172 -0.024 -2.145 -1.484 -0.464 0.188 DATA CS_STAT_INFO N RMS: 4.181 ppm Count: 79 Average Difference: 0.020 +/- 4.207 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 91 Average Difference: -0.094 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.869 ppm Count: 79 Average Difference: 0.045 +/- 1.880 ppm DATA CS_STAT_INFO CA RMS: 1.335 ppm Count: 85 Average Difference: 0.001 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 79 Average Difference: -0.105 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 79 Average Difference: -0.207 +/- 0.664 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 117.123 4.653 RESID 1 (Y): HA 4.900 4.900 4.866 0.034 RESID 1 (Y): C 174.477 174.477 175.020 -0.543 RESID 1 (Y): CA 57.340 57.340 57.142 0.198 RESID 1 (Y): CB 40.147 40.147 42.501 -2.354 RESID 1 (Y): H 8.204 8.204 8.721 -0.517 RESID 2 (K): N 122.911 122.911 122.791 0.120 RESID 2 (K): HA 4.719 4.719 5.173 -0.454 RESID 2 (K): C 176.369 176.369 175.622 0.747 RESID 2 (K): CA 55.408 55.408 55.518 -0.110 RESID 2 (K): CB 32.636 32.636 33.268 -0.632 RESID 2 (K): H 9.291 9.291 9.700 -0.409 RESID 3 (V): N 128.453 128.453 125.912 2.541 RESID 3 (V): HA 4.974 4.974 5.121 -0.147 RESID 3 (V): C 175.283 175.283 174.790 0.493 RESID 3 (V): CA 60.401 60.401 59.395 1.006 RESID 3 (V): CB 33.332 33.332 34.416 -1.084 RESID 3 (V): H 9.268 9.268 8.341 0.927 RESID 4 (T): N 126.298 126.298 125.795 0.503 RESID 4 (T): HA 4.316 4.316 4.646 -0.330 RESID 4 (T): C 172.907 172.907 174.223 -1.316 RESID 4 (T): CA 63.342 63.342 62.503 0.839 RESID 4 (T): CB 69.170 69.170 68.415 0.755 RESID 4 (T): H 9.623 9.623 9.115 0.508 RESID 5 (L): N 130.058 130.058 130.353 -0.295 RESID 5 (L): HA 5.173 5.173 4.808 0.365 RESID 5 (L): C 174.969 174.969 176.252 -1.283 RESID 5 (L): CA 52.721 52.721 54.825 -2.104 RESID 5 (L): CB 41.530 41.530 42.981 -1.451 RESID 5 (L): H 9.554 9.554 9.363 0.191 RESID 6 (K): N 124.882 124.882 124.811 0.071 RESID 6 (K): HA 4.884 4.884 4.520 0.364 RESID 6 (K): C 175.730 175.730 176.150 -0.420 RESID 6 (K): CA 55.335 55.335 55.182 0.153 RESID 6 (K): CB 31.006 31.006 31.936 -0.930 RESID 6 (K): H 9.072 9.072 8.882 0.190 RESID 7 (T): N 117.987 117.987 117.564 0.423 RESID 7 (T): HA 5.708 5.708 5.157 0.551 RESID 7 (T): CA 59.875 59.875 58.742 1.133 RESID 7 (T): CB 69.582 69.582 69.686 -0.104 RESID 7 (T): H 7.750 7.750 8.552 -0.802 RESID 8 (P): HA 4.334 4.334 4.267 0.067 RESID 8 (P): C 177.136 177.136 176.844 0.292 RESID 8 (P): CA 64.777 64.777 64.484 0.293 RESID 8 (P): CB 31.734 31.734 31.750 -0.016 RESID 9 (S): N 109.200 109.200 111.216 -2.016 RESID 9 (S): HA 4.629 4.629 4.470 0.159 RESID 9 (S): C 173.571 173.571 174.902 -1.331 RESID 9 (S): CA 57.371 57.371 58.331 -0.960 RESID 9 (S): CB 63.513 63.513 64.271 -0.758 RESID 9 (S): H 7.739 7.739 7.833 -0.095 RESID 10 (G): N 110.027 110.027 109.165 0.862 RESID 10 (G): C 174.096 174.096 171.621 2.475 RESID 10 (G): CA 43.987 43.987 44.749 -0.762 RESID 10 (G): H 7.526 7.526 7.571 -0.045 RESID 11 (D): N 123.154 123.154 118.792 4.362 RESID 11 (D): HA 5.670 5.670 5.722 -0.052 RESID 11 (D): C 176.750 176.750 175.841 0.909 RESID 11 (D): CA 53.710 53.710 52.682 1.028 RESID 11 (D): CB 41.085 41.085 43.039 -1.954 RESID 11 (D): H 8.808 8.808 8.334 0.474 RESID 12 (K): N 123.685 123.685 123.026 0.659 RESID 12 (K): HA 4.678 4.678 4.697 -0.019 RESID 12 (K): C 174.777 174.777 174.650 0.127 RESID 12 (K): CA 55.024 55.024 55.136 -0.112 RESID 12 (K): CB 36.206 36.206 36.749 -0.543 RESID 12 (K): H 9.108 9.108 8.865 0.243 RESID 13 (T): N 122.136 122.136 122.189 -0.053 RESID 13 (T): HA 5.314 5.314 5.079 0.235 RESID 13 (T): C 174.082 174.082 174.882 -0.800 RESID 13 (T): CA 62.397 62.397 62.731 -0.334 RESID 13 (T): CB 69.809 69.809 68.921 0.888 RESID 13 (T): H 8.935 8.935 8.365 0.570 RESID 14 (I): N 122.466 122.466 121.443 1.023 RESID 14 (I): HA 4.828 4.828 4.666 0.162 RESID 14 (I): C 174.083 174.083 174.407 -0.324 RESID 14 (I): CA 58.456 58.456 58.629 -0.173 RESID 14 (I): CB 41.510 41.510 41.493 0.017 RESID 14 (I): H 9.113 9.113 8.874 0.239 RESID 15 (E): N 121.208 121.208 121.304 -0.096 RESID 15 (E): HA 4.928 4.928 4.905 0.023 RESID 15 (E): C 175.553 175.553 175.371 0.182 RESID 15 (E): CA 55.179 55.179 55.425 -0.246 RESID 15 (E): CB 31.093 31.093 30.173 0.920 RESID 15 (E): H 8.510 8.510 8.488 0.022 RESID 16 (C): N 125.232 125.232 123.976 1.256 RESID 16 (C): HA 5.086 5.086 4.944 0.142 RESID 16 (C): CA 55.661 55.661 55.720 -0.059 RESID 16 (C): CB 31.298 31.298 29.740 1.558 RESID 16 (C): H 9.306 9.306 8.704 0.602 RESID 17 (P): HA 4.535 4.535 4.315 0.220 RESID 17 (P): C 175.733 175.733 176.526 -0.793 RESID 17 (P): CA 62.890 62.890 63.404 -0.514 RESID 17 (P): CB 33.142 33.142 32.252 0.890 RESID 18 (A): N 120.277 120.277 120.914 -0.637 RESID 18 (A): HA 4.252 4.252 4.184 0.068 RESID 18 (A): C 177.177 177.177 176.557 0.620 RESID 18 (A): CA 53.953 53.953 53.140 0.813 RESID 18 (A): CB 19.449 19.449 19.230 0.220 RESID 18 (A): H 8.622 8.622 8.316 0.306 RESID 19 (D): N 112.081 112.081 113.543 -1.462 RESID 19 (D): HA 4.123 4.123 4.018 0.105 RESID 19 (D): C 175.263 175.263 175.271 -0.008 RESID 19 (D): CA 52.705 52.705 53.554 -0.849 RESID 19 (D): CB 39.747 39.747 41.782 -2.034 RESID 19 (D): H 7.950 7.950 7.633 0.317 RESID 20 (T): N 117.760 117.760 118.315 -0.555 RESID 20 (T): HA 4.555 4.555 4.340 0.215 RESID 20 (T): C 171.521 171.521 173.480 -1.959 RESID 20 (T): CA 61.849 61.849 61.169 0.680 RESID 20 (T): CB 72.498 72.498 70.683 1.815 RESID 20 (T): H 7.550 7.550 7.017 0.533 RESID 21 (Y): N 124.181 124.181 124.018 0.163 RESID 21 (Y): HA 4.690 4.690 4.621 0.069 RESID 21 (Y): C 171.626 171.626 176.847 -5.221 RESID 21 (Y): CA 55.120 55.120 57.590 -2.470 RESID 21 (Y): CB 38.570 38.570 37.846 0.724 RESID 21 (Y): H 8.594 8.594 8.037 0.557 RESID 22 (I): N 120.076 120.076 123.065 -2.989 RESID 22 (I): HA 3.715 3.715 3.736 -0.021 RESID 22 (I): C 177.421 177.421 178.253 -0.832 RESID 22 (I): CA 65.441 65.441 65.416 0.025 RESID 22 (I): CB 38.297 38.297 37.739 0.558 RESID 22 (I): H 9.140 9.140 9.221 -0.081 RESID 23 (L): N 115.378 115.378 116.582 -1.204 RESID 23 (L): HA 3.869 3.869 4.054 -0.185 RESID 23 (L): C 176.741 176.741 178.528 -1.787 RESID 23 (L): CA 57.892 57.892 57.713 0.179 RESID 23 (L): CB 42.629 42.629 40.551 2.078 RESID 23 (L): H 7.382 7.382 7.679 -0.297 RESID 24 (D): N 116.687 116.687 120.614 -3.927 RESID 24 (D): HA 4.314 4.314 4.295 0.019 RESID 24 (D): C 178.902 178.902 177.931 0.971 RESID 24 (D): CA 57.792 57.792 58.007 -0.215 RESID 24 (D): CB 39.971 39.971 40.927 -0.956 RESID 24 (D): H 6.747 6.747 8.377 -1.630 RESID 25 (A): N 122.742 122.742 122.409 0.333 RESID 25 (A): HA 4.231 4.231 4.071 0.160 RESID 25 (A): C 180.559 180.559 179.376 1.183 RESID 25 (A): CA 54.890 54.890 54.517 0.373 RESID 25 (A): CB 19.192 19.192 18.408 0.784 RESID 25 (A): H 8.045 8.045 7.629 0.416 RESID 26 (A): N 122.264 122.264 122.639 -0.375 RESID 26 (A): HA 3.944 3.944 3.965 -0.021 RESID 26 (A): C 179.219 179.219 179.431 -0.212 RESID 26 (A): CA 55.425 55.425 55.411 0.014 RESID 26 (A): CB 18.695 18.695 18.616 0.080 RESID 26 (A): H 8.701 8.701 8.482 0.219 RESID 27 (E): N 119.508 119.508 116.928 2.580 RESID 27 (E): HA 4.303 4.303 4.127 0.176 RESID 27 (E): C 169.931 169.931 178.640 -8.709 RESID 27 (E): CA 59.543 59.543 58.352 1.191 RESID 27 (E): CB 29.458 29.458 29.275 0.183 RESID 27 (E): H 8.567 8.567 8.153 0.414 RESID 28 (E): N 122.658 122.658 120.211 2.447 RESID 28 (E): HA 4.105 4.105 4.087 0.018 RESID 28 (E): C 177.634 177.634 178.006 -0.372 RESID 28 (E): CA 59.264 59.264 58.644 0.620 RESID 28 (E): CB 29.055 29.055 29.239 -0.184 RESID 28 (E): H 8.164 8.164 7.674 0.490 RESID 29 (A): N 119.216 119.216 118.859 0.357 RESID 29 (A): HA 4.476 4.476 4.150 0.326 RESID 29 (A): C 177.282 177.282 177.390 -0.108 RESID 29 (A): CA 52.052 52.052 53.168 -1.116 RESID 29 (A): CB 19.115 19.115 19.603 -0.488 RESID 29 (A): H 7.433 7.433 7.967 -0.534 RESID 30 (G): N 106.654 106.654 104.355 2.299 RESID 30 (G): C 174.629 174.629 174.966 -0.337 RESID 30 (G): CA 45.391 45.391 44.420 0.971 RESID 30 (G): H 7.932 7.932 7.462 0.470 RESID 31 (L): N 121.203 121.203 120.071 1.132 RESID 31 (L): HA 4.456 4.456 4.442 0.014 RESID 31 (L): C 175.406 175.406 176.545 -1.139 RESID 31 (L): CA 54.656 54.656 54.396 0.260 RESID 31 (L): CB 42.629 42.629 42.240 0.389 RESID 31 (L): H 8.078 8.078 7.451 0.627 RESID 32 (D): N 121.884 121.884 120.391 1.493 RESID 32 (D): HA 4.909 4.909 4.699 0.210 RESID 32 (D): C 174.882 174.882 174.933 -0.051 RESID 32 (D): CA 53.119 53.119 53.731 -0.612 RESID 32 (D): CB 41.068 41.068 40.857 0.211 RESID 32 (D): H 8.418 8.418 8.803 -0.385 RESID 33 (L): N 124.734 124.734 122.244 2.490 RESID 33 (L): HA 4.665 4.665 4.498 0.167 RESID 33 (L): CA 51.940 51.940 53.116 -1.176 RESID 33 (L): CB 42.403 42.403 43.774 -1.371 RESID 33 (L): H 8.088 8.088 7.900 0.188 RESID 34 (P): HA 4.372 4.372 4.102 0.270 RESID 34 (P): CA 62.760 62.760 62.882 -0.122 RESID 34 (P): CB 32.298 32.298 31.709 0.589 RESID 46 (A): HA 4.729 4.729 4.293 0.436 RESID 46 (A): C 178.058 178.058 177.530 0.528 RESID 46 (A): CA 53.204 53.204 51.769 1.435 RESID 46 (A): CB 18.088 18.088 18.969 -0.881 RESID 47 (G): N 112.650 112.650 111.444 1.206 RESID 47 (G): C 178.913 178.913 172.745 6.168 RESID 47 (G): CA 44.047 44.047 44.633 -0.586 RESID 47 (G): H 9.815 9.815 8.403 1.412 RESID 48 (K): N 120.076 120.076 120.176 -0.100 RESID 48 (K): HA 4.936 4.936 4.967 -0.031 RESID 48 (K): C 175.432 175.432 175.861 -0.429 RESID 48 (K): CA 54.866 54.866 53.847 1.018 RESID 48 (K): CB 36.588 36.588 35.074 1.514 RESID 48 (K): H 9.129 9.129 8.811 0.318 RESID 49 (V): N 127.642 127.642 126.651 0.991 RESID 49 (V): HA 3.940 3.940 3.852 0.088 RESID 49 (V): C 175.133 175.133 175.490 -0.357 RESID 49 (V): CA 63.365 63.365 64.059 -0.694 RESID 49 (V): CB 31.981 31.981 31.838 0.143 RESID 49 (V): H 9.523 9.523 7.976 1.547 RESID 50 (A): N 102.132 102.132 131.487 -29.355 RESID 50 (A): HA 4.433 4.433 4.300 0.133 RESID 50 (A): C 177.108 177.108 176.966 0.142 RESID 50 (A): CA 52.234 52.234 53.200 -0.966 RESID 50 (A): CB 19.925 19.925 19.670 0.255 RESID 50 (A): H 8.792 8.792 8.730 0.062 RESID 51 (A): N 119.480 119.480 118.558 0.922 RESID 51 (A): HA 4.500 4.500 4.648 -0.148 RESID 51 (A): C 176.563 176.563 176.841 -0.278 RESID 51 (A): CA 52.396 52.396 50.724 1.672 RESID 51 (A): CB 21.708 21.708 20.503 1.204 RESID 51 (A): H 7.745 7.745 8.045 -0.300 RESID 52 (G): N 108.710 108.710 107.524 1.186 RESID 52 (G): C 172.018 172.018 173.727 -1.709 RESID 52 (G): CA 44.029 44.029 45.507 -1.478 RESID 52 (G): H 8.516 8.516 8.536 -0.020 RESID 53 (T): N 106.654 106.654 111.641 -4.987 RESID 53 (T): HA 4.707 4.707 4.518 0.189 RESID 53 (T): C 173.198 173.198 172.802 0.396 RESID 53 (T): CA 59.740 59.740 60.411 -0.671 RESID 53 (T): CB 72.296 72.296 71.891 0.404 RESID 53 (T): H 7.932 7.932 7.954 -0.022 RESID 54 (V): N 110.217 110.217 114.532 -4.315 RESID 54 (V): HA 5.030 5.030 4.856 0.174 RESID 54 (V): C 174.681 174.681 174.150 0.531 RESID 54 (V): CA 58.343 58.343 59.495 -1.152 RESID 54 (V): CB 36.031 36.031 35.541 0.490 RESID 54 (V): H 8.211 8.211 8.283 -0.072 RESID 55 (D): N 121.085 121.085 121.162 -0.077 RESID 55 (D): HA 5.019 5.019 4.737 0.282 RESID 55 (D): C 175.900 175.900 174.988 0.912 RESID 55 (D): CA 53.179 53.179 53.604 -0.425 RESID 55 (D): CB 43.430 43.430 40.672 2.758 RESID 55 (D): H 9.535 9.535 8.801 0.734 RESID 56 (Q): N 124.248 124.248 125.322 -1.074 RESID 56 (Q): HA 5.532 5.532 4.757 0.775 RESID 56 (Q): C 176.233 176.233 175.628 0.605 RESID 56 (Q): CA 53.067 53.067 54.431 -1.364 RESID 56 (Q): CB 28.423 28.423 28.362 0.061 RESID 56 (Q): H 9.270 9.270 8.002 1.268 RESID 57 (S): N 118.299 118.299 117.321 0.978 RESID 57 (S): HA 4.234 4.234 4.291 -0.057 RESID 57 (S): C 175.154 175.154 174.246 0.908 RESID 57 (S): CA 62.676 62.676 60.477 2.199 RESID 57 (S): CB 63.213 63.213 62.891 0.322 RESID 57 (S): H 8.491 8.491 8.204 0.287 RESID 58 (D): N 119.055 119.055 118.263 0.792 RESID 58 (D): HA 4.719 4.719 4.761 -0.042 RESID 58 (D): C 176.196 176.196 175.052 1.144 RESID 58 (D): CA 55.408 55.408 52.756 2.652 RESID 58 (D): CB 40.293 40.293 40.086 0.207 RESID 58 (D): H 8.885 8.885 8.228 0.657 RESID 59 (Q): N 122.287 122.287 119.991 2.296 RESID 59 (Q): HA 4.215 4.215 4.392 -0.177 RESID 59 (Q): C 174.169 174.169 175.058 -0.889 RESID 59 (Q): CA 55.943 55.943 55.174 0.769 RESID 59 (Q): CB 29.290 29.290 30.489 -1.199 RESID 59 (Q): H 8.394 8.394 7.722 0.672 RESID 60 (S): N 113.844 113.844 120.323 -6.479 RESID 60 (S): HA 4.729 4.729 4.437 0.292 RESID 60 (S): C 173.467 173.467 175.151 -1.684 RESID 60 (S): CA 58.201 58.201 58.548 -0.347 RESID 60 (S): CB 65.221 65.221 63.415 1.806 RESID 60 (S): H 8.871 8.871 8.509 0.362 RESID 61 (F): N 123.610 123.610 118.296 5.314 RESID 61 (F): HA 4.397 4.397 4.155 0.242 RESID 61 (F): C 176.268 176.268 173.733 2.535 RESID 61 (F): CA 60.986 60.986 58.476 2.510 RESID 61 (F): CB 43.362 43.362 37.263 6.099 RESID 61 (F): H 7.691 7.691 8.613 -0.922 RESID 62 (L): N 121.203 121.203 123.175 -1.972 RESID 62 (L): HA 4.346 4.346 4.442 -0.096 RESID 62 (L): C 177.920 177.920 175.439 2.481 RESID 62 (L): CA 54.152 54.152 54.170 -0.018 RESID 62 (L): CB 42.638 42.638 41.636 1.002 RESID 62 (L): H 10.705 10.705 7.149 3.556 RESID 63 (D): N 121.418 121.418 126.399 -4.981 RESID 63 (D): HA 4.680 4.680 4.773 -0.093 RESID 63 (D): C 176.479 176.479 176.559 -0.080 RESID 63 (D): CA 51.738 51.738 53.816 -2.078 RESID 63 (D): CB 41.706 41.706 43.409 -1.703 RESID 63 (D): H 8.672 8.672 8.281 0.391 RESID 64 (D): N 117.220 117.220 119.761 -2.541 RESID 64 (D): HA 4.283 4.283 4.310 -0.027 RESID 64 (D): C 179.309 179.309 178.007 1.302 RESID 64 (D): CA 57.917 57.917 57.737 0.180 RESID 64 (D): CB 40.862 40.862 40.955 -0.092 RESID 64 (D): H 8.282 8.282 8.664 -0.382 RESID 65 (A): N 125.398 125.398 120.893 4.505 RESID 65 (A): HA 4.137 4.137 4.097 0.040 RESID 65 (A): C 180.917 180.917 179.967 0.950 RESID 65 (A): CA 54.858 54.858 54.808 0.050 RESID 65 (A): CB 17.749 17.749 18.068 -0.319 RESID 65 (A): H 8.215 8.215 8.435 -0.220 RESID 66 (Q): N 119.386 119.386 117.061 2.325 RESID 66 (Q): HA 4.315 4.315 4.068 0.247 RESID 66 (Q): C 180.587 180.587 178.290 2.297 RESID 66 (Q): CA 59.051 59.051 58.619 0.432 RESID 66 (Q): CB 28.727 28.727 28.453 0.274 RESID 66 (Q): H 8.821 8.821 7.867 0.954 RESID 67 (M): N 118.975 118.975 119.984 -1.009 RESID 67 (M): HA 4.432 4.432 4.482 -0.050 RESID 67 (M): C 181.267 181.267 178.256 3.011 RESID 67 (M): CA 59.988 59.988 58.408 1.580 RESID 67 (M): CB 33.535 33.535 32.580 0.955 RESID 67 (M): H 8.504 8.504 7.538 0.966 RESID 68 (G): N 110.904 110.904 106.475 4.429 RESID 68 (G): C 174.778 174.778 175.647 -0.869 RESID 68 (G): CA 46.687 46.687 46.550 0.137 RESID 68 (G): H 8.697 8.697 8.232 0.465 RESID 69 (N): N 118.203 118.203 119.445 -1.242 RESID 69 (N): HA 4.892 4.892 4.349 0.543 RESID 69 (N): C 174.610 174.610 174.602 0.008 RESID 69 (N): CA 53.121 53.121 53.491 -0.370 RESID 69 (N): CB 39.395 39.395 38.750 0.645 RESID 69 (N): H 7.536 7.536 7.919 -0.383 RESID 70 (G): N 104.994 104.994 105.048 -0.054 RESID 70 (G): C 174.423 174.423 173.595 0.828 RESID 70 (G): CA 45.178 45.178 44.756 0.422 RESID 70 (G): H 7.725 7.725 7.394 0.331 RESID 71 (F): N 117.987 117.987 119.712 -1.725 RESID 71 (F): HA 5.041 5.041 4.836 0.205 RESID 71 (F): C 175.618 175.618 174.417 1.201 RESID 71 (F): CA 60.490 60.490 55.477 5.013 RESID 71 (F): CB 39.860 39.860 40.876 -1.016 RESID 71 (F): H 7.750 7.750 7.979 -0.229 RESID 72 (V): N 117.069 117.069 116.241 0.828 RESID 72 (V): HA 5.073 5.073 4.975 0.098 RESID 72 (V): CA 57.273 57.273 59.648 -2.375 RESID 72 (V): CB 34.219 34.219 35.989 -1.770 RESID 72 (V): H 8.578 8.578 9.117 -0.539 RESID 76 (V): HA 2.939 2.939 4.108 -1.169 RESID 76 (V): C 172.825 172.825 172.674 0.151 RESID 76 (V): CA 59.273 59.273 60.693 -1.420 RESID 76 (V): CB 31.330 31.330 31.790 -0.460 RESID 77 (A): N 120.939 120.939 121.171 -0.232 RESID 77 (A): HA 5.141 5.141 5.186 -0.045 RESID 77 (A): C 175.744 175.744 175.374 0.370 RESID 77 (A): CA 49.687 49.687 50.967 -1.280 RESID 77 (A): CB 22.339 22.339 22.094 0.245 RESID 77 (A): H 6.318 6.318 7.398 -1.080 RESID 78 (Y): N 122.466 122.466 119.208 3.258 RESID 78 (Y): HA 5.380 5.380 5.089 0.291 RESID 78 (Y): CA 54.396 54.396 54.033 0.363 RESID 78 (Y): CB 39.660 39.660 39.618 0.042 RESID 78 (Y): H 9.113 9.113 7.518 1.595 RESID 79 (P): HA 4.744 4.744 4.747 -0.003 RESID 79 (P): C 176.434 176.434 176.830 -0.396 RESID 79 (P): CA 63.345 63.345 62.753 0.592 RESID 79 (P): CB 31.141 31.141 31.770 -0.629 RESID 80 (T): N 110.712 110.712 114.670 -3.958 RESID 80 (T): HA 4.204 4.204 3.980 0.224 RESID 80 (T): C 171.733 171.733 173.901 -2.168 RESID 80 (T): CA 60.121 60.121 62.082 -1.961 RESID 80 (T): CB 68.267 68.267 69.109 -0.842 RESID 80 (T): H 8.470 8.470 8.004 0.466 RESID 81 (S): N 114.994 114.994 115.573 -0.579 RESID 81 (S): HA 3.869 3.869 4.441 -0.572 RESID 81 (S): C 172.754 172.754 172.149 0.605 RESID 81 (S): CA 57.892 57.892 57.083 0.809 RESID 81 (S): CB 66.405 66.405 66.125 0.280 RESID 81 (S): H 7.604 7.604 7.194 0.410 RESID 82 (D): N 120.462 120.462 122.088 -1.626 RESID 82 (D): HA 5.164 5.164 4.849 0.315 RESID 82 (D): C 178.987 178.987 176.014 2.973 RESID 82 (D): CA 56.313 56.313 55.218 1.095 RESID 82 (D): CB 39.386 39.386 40.755 -1.369 RESID 82 (D): H 8.690 8.690 8.667 0.023 RESID 83 (C): N 120.974 120.974 119.797 1.177 RESID 83 (C): HA 5.139 5.139 5.043 0.096 RESID 83 (C): C 172.614 172.614 173.305 -0.691 RESID 83 (C): CA 56.370 56.370 56.157 0.213 RESID 83 (C): CB 31.550 31.550 31.821 -0.271 RESID 83 (C): H 8.922 8.922 8.266 0.656 RESID 84 (T): N 116.819 116.819 116.715 0.104 RESID 84 (T): HA 5.464 5.464 4.982 0.482 RESID 84 (T): C 173.477 173.477 172.937 0.540 RESID 84 (T): CA 61.171 61.171 62.079 -0.908 RESID 84 (T): CB 70.791 70.791 70.707 0.084 RESID 84 (T): H 8.637 8.637 8.135 0.502 RESID 85 (I): N 127.705 127.705 126.417 1.288 RESID 85 (I): HA 4.831 4.831 4.974 -0.143 RESID 85 (I): C 174.828 174.828 175.686 -0.858 RESID 85 (I): CA 57.901 57.901 58.063 -0.162 RESID 85 (I): CB 41.567 41.567 39.241 2.326 RESID 85 (I): H 9.433 9.433 9.133 0.300 RESID 86 (Q): N 128.424 128.424 128.332 0.092 RESID 86 (Q): HA 5.081 5.081 4.677 0.404 RESID 86 (Q): C 176.145 176.145 177.239 -1.094 RESID 86 (Q): CA 54.821 54.821 57.192 -2.371 RESID 86 (Q): CB 29.689 29.689 30.435 -0.746 RESID 86 (Q): H 9.533 9.533 9.218 0.315 RESID 87 (T): N 117.634 117.634 118.274 -0.640 RESID 87 (T): HA 4.600 4.600 4.567 0.033 RESID 87 (T): C 175.822 175.822 176.379 -0.557 RESID 87 (T): CA 62.643 62.643 63.220 -0.577 RESID 87 (T): CB 68.604 68.604 69.137 -0.533 RESID 87 (T): H 8.292 8.292 8.928 -0.636 RESID 88 (H): N 117.083 117.083 119.213 -2.130 RESID 88 (H): HA 4.580 4.580 4.583 -0.003 RESID 88 (H): C 177.884 177.884 175.188 2.696 RESID 88 (H): CA 58.580 58.580 56.905 1.675 RESID 88 (H): CB 26.340 26.340 28.396 -2.056 RESID 88 (H): H 9.658 9.658 8.763 0.895 RESID 89 (Q): N 112.869 112.869 118.015 -5.146 RESID 89 (Q): HA 4.735 4.735 4.578 0.157 RESID 89 (Q): C 175.239 175.239 176.836 -1.597 RESID 89 (Q): CA 53.949 53.949 54.889 -0.940 RESID 89 (Q): CB 29.312 29.312 27.589 1.723 RESID 89 (Q): H 7.591 7.591 7.498 0.093 RESID 90 (E): N 122.583 122.583 121.734 0.849 RESID 90 (E): HA 3.588 3.588 3.976 -0.388 RESID 90 (E): C 177.210 177.210 177.990 -0.780 RESID 90 (E): CA 61.485 61.485 59.404 2.081 RESID 90 (E): CB 29.147 29.147 28.226 0.921 RESID 90 (E): H 8.327 8.327 8.308 0.019 RESID 91 (E): N 115.209 115.209 120.793 -5.584 RESID 91 (E): HA 4.041 4.041 4.081 -0.040 RESID 91 (E): C 179.055 179.055 178.170 0.885 RESID 91 (E): CA 59.647 59.647 58.578 1.069 RESID 91 (E): CB 28.826 28.826 29.366 -0.540 RESID 91 (E): H 8.666 8.666 8.420 0.246 RESID 92 (A): N 121.790 121.790 121.294 0.496 RESID 92 (A): HA 4.212 4.212 3.875 0.337 RESID 92 (A): C 179.762 179.762 179.004 0.758 RESID 92 (A): CA 54.200 54.200 54.659 -0.459 RESID 92 (A): CB 16.917 16.917 17.753 -0.836 RESID 92 (A): H 7.628 7.628 8.033 -0.405 RESID 93 (L): N 119.699 119.699 116.681 3.018 RESID 93 (L): HA 3.263 3.263 4.111 -0.848 RESID 93 (L): C 177.803 177.803 177.777 0.026 RESID 93 (L): CA 57.031 57.031 57.320 -0.289 RESID 93 (L): CB 41.310 41.310 41.915 -0.605 RESID 93 (L): H 7.694 7.694 7.266 0.428 RESID 94 (Y): N 116.307 116.307 118.737 -2.430 RESID 94 (Y): HA 4.374 4.374 4.447 -0.073 RESID 94 (Y): C 176.548 176.548 176.438 0.110 RESID 94 (Y): CA 58.822 58.822 60.498 -1.676 RESID 94 (Y): CB 38.500 38.500 39.802 -1.302 RESID 94 (Y): H 7.343 7.343 7.484 -0.141 RESID 95 (E): N 120.194 120.194 115.949 4.245 RESID 95 (E): HA 4.161 4.161 4.284 -0.123 RESID 95 (E): C 176.704 176.704 176.208 0.496 RESID 95 (E): CA 57.795 57.795 56.762 1.033 RESID 95 (E): CB 30.121 30.121 31.573 -1.452 RESID 95 (E): H 7.707 7.707 8.554 -0.847 RESID 96 (N): N 118.074 118.074 113.386 4.688 RESID 96 (N): HA 4.580 4.580 4.835 -0.255 RESID 96 (N): C 176.061 176.061 175.253 0.808 RESID 96 (N): CA 54.092 54.092 53.614 0.478 RESID 96 (N): CB 38.864 38.864 40.337 -1.473 RESID 96 (N): H 8.195 8.195 8.012 0.183 RESID 97 (L): N 120.760 120.760 118.444 2.316 RESID 97 (L): HA 4.142 4.142 3.751 0.391 RESID 97 (L): C 177.094 177.094 176.675 0.419 RESID 97 (L): CA 55.429 55.429 57.557 -2.128 RESID 97 (L): CB 42.562 42.562 41.056 1.506 RESID 97 (L): H 7.912 7.912 8.374 -0.462 RESID 98 (Y): N 118.892 118.892 114.212 4.680 RESID 98 (Y): HA 4.520 4.520 4.334 0.186 RESID 98 (Y): C 175.296 175.296 174.497 0.799 RESID 98 (Y): CA 57.640 57.640 58.525 -0.885 RESID 98 (Y): CB 38.660 38.660 39.045 -0.385 RESID 98 (Y): H 7.898 7.898 7.890 0.008 RESID 99 (F): N 121.225 121.225 122.556 -1.331 RESID 99 (F): HA 4.478 4.478 4.524 -0.046 RESID 99 (F): C 174.558 174.558 175.391 -0.833 RESID 99 (F): CA 58.151 58.151 58.687 -0.536 RESID 99 (F): CB 39.561 39.561 36.838 2.723 RESID 99 (F): H 7.931 7.931 7.935 -0.004 N HA C CA CB H RESID 2 (K): 0.120 -0.454 0.747 -0.110 -0.632 -0.409 RESID 3 (V): 2.541 -0.147 0.493 1.006 -1.084 0.927 RESID 4 (T): 0.503 -0.330 -1.316 0.839 0.755 0.508 RESID 5 (L): -0.295 0.365 -1.283 -2.104 -1.451 0.191 RESID 6 (K): 0.071 0.364 -0.420 0.153 -0.930 0.190 RESID 7 (T): 0.423 0.551 ----- 1.133 -0.104 -0.802 RESID 8 (P): ----- 0.067 0.292 0.293 -0.016 ----- RESID 9 (S): -2.016 0.159 -1.331 -0.960 -0.758 -0.095 RESID 10 (G): 0.862 ----- 2.475 -0.762 ----- -0.045 RESID 11 (D): 4.362 -0.052 0.909 1.028 -1.954 0.474 RESID 12 (K): 0.659 -0.019 0.127 -0.112 -0.543 0.243 RESID 13 (T): -0.053 0.235 -0.800 -0.334 0.888 0.570 RESID 14 (I): 1.023 0.162 -0.324 -0.173 0.017 0.239 RESID 15 (E): -0.096 0.023 0.182 -0.246 0.920 0.022 RESID 16 (C): 1.256 0.142 ----- -0.059 1.558 0.602 RESID 17 (P): ----- 0.220 -0.793 -0.514 0.890 ----- RESID 18 (A): -0.637 0.068 0.620 0.813 0.220 0.306 RESID 19 (D): -1.462 0.105 -0.008 -0.849 -2.034 0.317 RESID 20 (T): -0.555 0.215 -1.959 0.680 1.815 0.533 RESID 21 (Y): 0.163 0.069 -5.221 -2.470 0.724 0.557 RESID 22 (I): -2.989 -0.021 -0.832 0.025 0.558 -0.081 RESID 23 (L): -1.204 -0.185 -1.787 0.179 2.078 -0.297 RESID 24 (D): -3.927 0.019 0.971 -0.215 -0.956 -1.630 RESID 25 (A): 0.333 0.160 1.183 0.373 0.784 0.416 RESID 26 (A): -0.375 -0.021 -0.212 0.014 0.080 0.219 RESID 27 (E): 2.580 0.176 -8.709 1.191 0.183 0.414 RESID 28 (E): 2.447 0.018 -0.372 0.620 -0.184 0.490 RESID 29 (A): 0.357 0.326 -0.108 -1.116 -0.488 -0.534 RESID 30 (G): 2.299 ----- -0.337 0.971 ----- 0.470 RESID 31 (L): 1.132 0.014 -1.139 0.260 0.389 0.627 RESID 32 (D): 1.493 0.210 -0.051 -0.612 0.211 -0.385 RESID 33 (L): 2.490 0.167 ----- -1.176 -1.371 0.188 RESID 34 (P): ----- 0.270 ----- -0.122 0.589 ----- RESID 46 (A): ----- 0.436 0.528 1.435 -0.881 ----- RESID 47 (G): 1.206 ----- 6.168 -0.586 ----- 1.412 RESID 48 (K): -0.100 -0.031 -0.429 1.018 1.514 0.318 RESID 49 (V): 0.991 0.088 -0.357 -0.694 0.143 1.547 RESID 50 (A): -29.355 0.133 0.142 -0.966 0.255 0.062 RESID 51 (A): 0.922 -0.148 -0.278 1.672 1.204 -0.300 RESID 52 (G): 1.186 ----- -1.709 -1.478 ----- -0.020 RESID 53 (T): -4.987 0.189 0.396 -0.671 0.404 -0.022 RESID 54 (V): -4.315 0.174 0.531 -1.152 0.490 -0.072 RESID 55 (D): -0.077 0.282 0.912 -0.425 2.758 0.734 RESID 56 (Q): -1.074 0.775 0.605 -1.364 0.061 1.268 RESID 57 (S): 0.978 -0.057 0.908 2.199 0.322 0.287 RESID 58 (D): 0.792 -0.042 1.144 2.652 0.207 0.657 RESID 59 (Q): 2.296 -0.177 -0.889 0.769 -1.199 0.672 RESID 60 (S): -6.479 0.292 -1.684 -0.347 1.806 0.362 RESID 61 (F): 5.314 0.242 2.535 2.510 6.099 -0.922 RESID 62 (L): -1.972 -0.096 2.481 -0.018 1.002 3.556 RESID 63 (D): -4.981 -0.093 -0.080 -2.078 -1.703 0.391 RESID 64 (D): -2.541 -0.027 1.302 0.180 -0.092 -0.382 RESID 65 (A): 4.505 0.040 0.950 0.050 -0.319 -0.220 RESID 66 (Q): 2.325 0.247 2.297 0.432 0.274 0.954 RESID 67 (M): -1.009 -0.050 3.011 1.580 0.955 0.966 RESID 68 (G): 4.429 ----- -0.869 0.137 ----- 0.465 RESID 69 (N): -1.242 0.543 0.008 -0.370 0.645 -0.383 RESID 70 (G): -0.054 ----- 0.828 0.422 ----- 0.331 RESID 71 (F): -1.725 0.205 1.201 5.013 -1.016 -0.229 RESID 72 (V): 0.828 0.098 ----- -2.375 -1.770 -0.539 RESID 76 (V): ----- -1.169 0.151 -1.420 -0.460 ----- RESID 77 (A): -0.232 -0.045 0.370 -1.280 0.245 -1.080 RESID 78 (Y): 3.258 0.291 ----- 0.363 0.042 1.595 RESID 79 (P): ----- -0.003 -0.396 0.592 -0.629 ----- RESID 80 (T): -3.958 0.224 -2.168 -1.961 -0.842 0.466 RESID 81 (S): -0.579 -0.572 0.605 0.809 0.280 0.410 RESID 82 (D): -1.626 0.315 2.973 1.095 -1.369 0.023 RESID 83 (C): 1.177 0.096 -0.691 0.213 -0.271 0.656 RESID 84 (T): 0.104 0.482 0.540 -0.908 0.084 0.502 RESID 85 (I): 1.288 -0.143 -0.858 -0.162 2.326 0.300 RESID 86 (Q): 0.092 0.404 -1.094 -2.371 -0.746 0.315 RESID 87 (T): -0.640 0.033 -0.557 -0.577 -0.533 -0.636 RESID 88 (H): -2.130 -0.003 2.696 1.675 -2.056 0.895 RESID 89 (Q): -5.146 0.157 -1.597 -0.940 1.723 0.093 RESID 90 (E): 0.849 -0.388 -0.780 2.081 0.921 0.019 RESID 91 (E): -5.584 -0.040 0.885 1.069 -0.540 0.246 RESID 92 (A): 0.496 0.337 0.758 -0.459 -0.836 -0.405 RESID 93 (L): 3.018 -0.848 0.026 -0.289 -0.605 0.428 RESID 94 (Y): -2.430 -0.073 0.110 -1.676 -1.302 -0.141 RESID 95 (E): 4.245 -0.123 0.496 1.033 -1.452 -0.847 RESID 96 (N): 4.688 -0.255 0.808 0.478 -1.473 0.183 RESID 97 (L): 2.316 0.391 0.419 -2.128 1.506 -0.462 RESID 98 (Y): 4.680 0.186 0.799 -0.885 -0.385 0.008 RESID 99 (F): -1.331 -0.046 -0.833 -0.536 2.723 -0.004 DATA CS_STAT_INFO N RMS: 4.160 ppm Count: 79 Average Difference: 0.195 +/- 4.182 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 91 Average Difference: -0.089 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.754 ppm Count: 79 Average Difference: -0.035 +/- 1.764 ppm DATA CS_STAT_INFO CA RMS: 1.242 ppm Count: 85 Average Difference: 0.009 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 79 Average Difference: -0.067 +/- 1.320 ppm DATA CS_STAT_INFO HN RMS: 0.716 ppm Count: 79 Average Difference: -0.217 +/- 0.686 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 119.979 1.797 RESID 1 (Y): HA 4.900 4.900 4.683 0.217 RESID 1 (Y): C 174.477 174.477 175.754 -1.277 RESID 1 (Y): CA 57.340 57.340 57.350 -0.010 RESID 1 (Y): CB 40.147 40.147 40.454 -0.307 RESID 1 (Y): H 8.204 8.204 8.597 -0.393 RESID 2 (K): N 122.911 122.911 124.273 -1.362 RESID 2 (K): HA 4.719 4.719 4.987 -0.268 RESID 2 (K): C 176.369 176.369 175.651 0.718 RESID 2 (K): CA 55.408 55.408 55.976 -0.568 RESID 2 (K): CB 32.636 32.636 32.888 -0.252 RESID 2 (K): H 9.291 9.291 8.842 0.449 RESID 3 (V): N 128.453 128.453 126.512 1.941 RESID 3 (V): HA 4.974 4.974 5.124 -0.150 RESID 3 (V): C 175.283 175.283 174.766 0.517 RESID 3 (V): CA 60.401 60.401 59.549 0.852 RESID 3 (V): CB 33.332 33.332 33.817 -0.485 RESID 3 (V): H 9.268 9.268 8.399 0.869 RESID 4 (T): N 126.298 126.298 126.055 0.243 RESID 4 (T): HA 4.316 4.316 4.752 -0.436 RESID 4 (T): C 172.907 172.907 174.472 -1.565 RESID 4 (T): CA 63.342 63.342 62.609 0.733 RESID 4 (T): CB 69.170 69.170 68.740 0.430 RESID 4 (T): H 9.623 9.623 9.223 0.400 RESID 5 (L): N 130.058 130.058 130.495 -0.437 RESID 5 (L): HA 5.173 5.173 4.880 0.293 RESID 5 (L): C 174.969 174.969 176.356 -1.387 RESID 5 (L): CA 52.721 52.721 54.726 -2.005 RESID 5 (L): CB 41.530 41.530 43.222 -1.692 RESID 5 (L): H 9.554 9.554 9.339 0.215 RESID 6 (K): N 124.882 124.882 126.367 -1.485 RESID 6 (K): HA 4.884 4.884 4.693 0.191 RESID 6 (K): C 175.730 175.730 175.542 0.188 RESID 6 (K): CA 55.335 55.335 55.393 -0.058 RESID 6 (K): CB 31.006 31.006 32.497 -1.491 RESID 6 (K): H 9.072 9.072 8.852 0.220 RESID 7 (T): N 117.987 117.987 117.693 0.294 RESID 7 (T): HA 5.708 5.708 5.303 0.405 RESID 7 (T): CA 59.875 59.875 58.695 1.180 RESID 7 (T): CB 69.582 69.582 70.104 -0.522 RESID 7 (T): H 7.750 7.750 8.292 -0.542 RESID 8 (P): HA 4.334 4.334 4.352 -0.018 RESID 8 (P): C 177.136 177.136 176.752 0.384 RESID 8 (P): CA 64.777 64.777 64.311 0.466 RESID 8 (P): CB 31.734 31.734 31.733 0.001 RESID 9 (S): N 109.200 109.200 111.856 -2.656 RESID 9 (S): HA 4.629 4.629 4.540 0.089 RESID 9 (S): C 173.571 173.571 174.773 -1.202 RESID 9 (S): CA 57.371 57.371 58.643 -1.272 RESID 9 (S): CB 63.513 63.513 64.934 -1.421 RESID 9 (S): H 7.739 7.739 7.805 -0.066 RESID 10 (G): N 110.027 110.027 109.274 0.753 RESID 10 (G): C 174.096 174.096 171.445 2.651 RESID 10 (G): CA 43.987 43.987 44.905 -0.918 RESID 10 (G): H 7.526 7.526 7.741 -0.215 RESID 11 (D): N 123.154 123.154 118.952 4.202 RESID 11 (D): HA 5.670 5.670 5.719 -0.049 RESID 11 (D): C 176.750 176.750 175.800 0.950 RESID 11 (D): CA 53.710 53.710 52.908 0.802 RESID 11 (D): CB 41.085 41.085 42.804 -1.719 RESID 11 (D): H 8.808 8.808 8.324 0.484 RESID 12 (K): N 123.685 123.685 122.837 0.848 RESID 12 (K): HA 4.678 4.678 4.611 0.067 RESID 12 (K): C 174.777 174.777 174.928 -0.151 RESID 12 (K): CA 55.024 55.024 55.015 0.009 RESID 12 (K): CB 36.206 36.206 36.327 -0.121 RESID 12 (K): H 9.108 9.108 8.865 0.243 RESID 13 (T): N 122.136 122.136 122.706 -0.570 RESID 13 (T): HA 5.314 5.314 4.871 0.443 RESID 13 (T): C 174.082 174.082 174.876 -0.794 RESID 13 (T): CA 62.397 62.397 62.806 -0.409 RESID 13 (T): CB 69.809 69.809 68.757 1.052 RESID 13 (T): H 8.935 8.935 8.443 0.492 RESID 14 (I): N 122.466 122.466 121.512 0.954 RESID 14 (I): HA 4.828 4.828 4.683 0.145 RESID 14 (I): C 174.083 174.083 174.205 -0.122 RESID 14 (I): CA 58.456 58.456 58.906 -0.450 RESID 14 (I): CB 41.510 41.510 41.136 0.373 RESID 14 (I): H 9.113 9.113 8.925 0.188 RESID 15 (E): N 121.208 121.208 121.582 -0.374 RESID 15 (E): HA 4.928 4.928 4.990 -0.062 RESID 15 (E): C 175.553 175.553 175.355 0.198 RESID 15 (E): CA 55.179 55.179 55.320 -0.141 RESID 15 (E): CB 31.093 31.093 30.546 0.547 RESID 15 (E): H 8.510 8.510 8.493 0.017 RESID 16 (C): N 125.232 125.232 124.210 1.022 RESID 16 (C): HA 5.086 5.086 4.952 0.134 RESID 16 (C): CA 55.661 55.661 55.460 0.201 RESID 16 (C): CB 31.298 31.298 29.689 1.609 RESID 16 (C): H 9.306 9.306 8.742 0.564 RESID 17 (P): HA 4.535 4.535 4.302 0.233 RESID 17 (P): C 175.733 175.733 176.520 -0.787 RESID 17 (P): CA 62.890 62.890 63.313 -0.423 RESID 17 (P): CB 33.142 33.142 32.240 0.902 RESID 18 (A): N 120.277 120.277 121.452 -1.175 RESID 18 (A): HA 4.252 4.252 4.247 0.005 RESID 18 (A): C 177.177 177.177 176.762 0.415 RESID 18 (A): CA 53.953 53.953 53.201 0.752 RESID 18 (A): CB 19.449 19.449 18.448 1.001 RESID 18 (A): H 8.622 8.622 8.414 0.208 RESID 19 (D): N 112.081 112.081 110.290 1.791 RESID 19 (D): HA 4.123 4.123 4.190 -0.067 RESID 19 (D): C 175.263 175.263 175.191 0.072 RESID 19 (D): CA 52.705 52.705 53.184 -0.479 RESID 19 (D): CB 39.747 39.747 41.914 -2.167 RESID 19 (D): H 7.950 7.950 7.638 0.312 RESID 20 (T): N 117.760 117.760 117.602 0.158 RESID 20 (T): HA 4.555 4.555 4.280 0.275 RESID 20 (T): C 171.521 171.521 173.529 -2.008 RESID 20 (T): CA 61.849 61.849 61.317 0.532 RESID 20 (T): CB 72.498 72.498 70.616 1.882 RESID 20 (T): H 7.550 7.550 6.992 0.558 RESID 21 (Y): N 124.181 124.181 124.465 -0.284 RESID 21 (Y): HA 4.690 4.690 4.906 -0.216 RESID 21 (Y): C 171.626 171.626 177.078 -5.452 RESID 21 (Y): CA 55.120 55.120 56.201 -1.081 RESID 21 (Y): CB 38.570 38.570 37.670 0.900 RESID 21 (Y): H 8.594 8.594 7.958 0.636 RESID 22 (I): N 120.076 120.076 123.990 -3.914 RESID 22 (I): HA 3.715 3.715 3.777 -0.062 RESID 22 (I): C 177.421 177.421 178.193 -0.772 RESID 22 (I): CA 65.441 65.441 65.764 -0.323 RESID 22 (I): CB 38.297 38.297 37.926 0.371 RESID 22 (I): H 9.140 9.140 8.947 0.193 RESID 23 (L): N 115.378 115.378 117.570 -2.192 RESID 23 (L): HA 3.869 3.869 3.985 -0.116 RESID 23 (L): C 176.741 176.741 178.576 -1.835 RESID 23 (L): CA 57.892 57.892 57.945 -0.053 RESID 23 (L): CB 42.629 42.629 40.486 2.143 RESID 23 (L): H 7.382 7.382 7.621 -0.239 RESID 24 (D): N 116.687 116.687 120.585 -3.898 RESID 24 (D): HA 4.314 4.314 4.428 -0.114 RESID 24 (D): C 178.902 178.902 178.174 0.728 RESID 24 (D): CA 57.792 57.792 58.134 -0.342 RESID 24 (D): CB 39.971 39.971 40.881 -0.910 RESID 24 (D): H 6.747 6.747 8.533 -1.786 RESID 25 (A): N 122.742 122.742 121.500 1.242 RESID 25 (A): HA 4.231 4.231 4.104 0.127 RESID 25 (A): C 180.559 180.559 179.349 1.210 RESID 25 (A): CA 54.890 54.890 54.574 0.316 RESID 25 (A): CB 19.192 19.192 18.348 0.844 RESID 25 (A): H 8.045 8.045 7.573 0.472 RESID 26 (A): N 122.264 122.264 122.748 -0.484 RESID 26 (A): HA 3.944 3.944 3.959 -0.015 RESID 26 (A): C 179.219 179.219 179.380 -0.161 RESID 26 (A): CA 55.425 55.425 55.431 -0.006 RESID 26 (A): CB 18.695 18.695 18.604 0.091 RESID 26 (A): H 8.701 8.701 8.550 0.151 RESID 27 (E): N 119.508 119.508 116.971 2.537 RESID 27 (E): HA 4.303 4.303 4.084 0.219 RESID 27 (E): C 169.931 169.931 178.835 -8.904 RESID 27 (E): CA 59.543 59.543 58.294 1.249 RESID 27 (E): CB 29.458 29.458 29.194 0.265 RESID 27 (E): H 8.567 8.567 8.345 0.222 RESID 28 (E): N 122.658 122.658 120.083 2.575 RESID 28 (E): HA 4.105 4.105 4.087 0.018 RESID 28 (E): C 177.634 177.634 178.235 -0.601 RESID 28 (E): CA 59.264 59.264 58.575 0.689 RESID 28 (E): CB 29.055 29.055 29.283 -0.228 RESID 28 (E): H 8.164 8.164 7.660 0.504 RESID 29 (A): N 119.216 119.216 118.740 0.476 RESID 29 (A): HA 4.476 4.476 4.174 0.302 RESID 29 (A): C 177.282 177.282 177.289 -0.007 RESID 29 (A): CA 52.052 52.052 52.815 -0.763 RESID 29 (A): CB 19.115 19.115 19.857 -0.742 RESID 29 (A): H 7.433 7.433 7.981 -0.548 RESID 30 (G): N 106.654 106.654 104.756 1.898 RESID 30 (G): C 174.629 174.629 174.457 0.172 RESID 30 (G): CA 45.391 45.391 44.538 0.853 RESID 30 (G): H 7.932 7.932 7.513 0.419 RESID 31 (L): N 121.203 121.203 120.302 0.901 RESID 31 (L): HA 4.456 4.456 4.488 -0.032 RESID 31 (L): C 175.406 175.406 177.103 -1.697 RESID 31 (L): CA 54.656 54.656 54.194 0.462 RESID 31 (L): CB 42.629 42.629 42.238 0.391 RESID 31 (L): H 8.078 8.078 7.483 0.595 RESID 32 (D): N 121.884 121.884 124.098 -2.214 RESID 32 (D): HA 4.909 4.909 4.668 0.241 RESID 32 (D): C 174.882 174.882 174.810 0.072 RESID 32 (D): CA 53.119 53.119 53.217 -0.098 RESID 32 (D): CB 41.068 41.068 39.867 1.201 RESID 32 (D): H 8.418 8.418 8.697 -0.279 RESID 33 (L): N 124.734 124.734 122.436 2.298 RESID 33 (L): HA 4.665 4.665 4.739 -0.074 RESID 33 (L): CA 51.940 51.940 52.577 -0.637 RESID 33 (L): CB 42.403 42.403 43.170 -0.767 RESID 33 (L): H 8.088 8.088 7.579 0.509 RESID 34 (P): HA 4.372 4.372 4.404 -0.032 RESID 34 (P): CA 62.760 62.760 62.961 -0.201 RESID 34 (P): CB 32.298 32.298 32.129 0.169 RESID 46 (A): HA 4.729 4.729 4.341 0.388 RESID 46 (A): C 178.058 178.058 177.333 0.725 RESID 46 (A): CA 53.204 53.204 51.732 1.472 RESID 46 (A): CB 18.088 18.088 18.992 -0.904 RESID 47 (G): N 112.650 112.650 112.112 0.538 RESID 47 (G): C 178.913 178.913 172.733 6.180 RESID 47 (G): CA 44.047 44.047 44.676 -0.629 RESID 47 (G): H 9.815 9.815 8.306 1.509 RESID 48 (K): N 120.076 120.076 119.585 0.491 RESID 48 (K): HA 4.936 4.936 4.956 -0.020 RESID 48 (K): C 175.432 175.432 175.562 -0.130 RESID 48 (K): CA 54.866 54.866 53.888 0.978 RESID 48 (K): CB 36.588 36.588 35.178 1.410 RESID 48 (K): H 9.129 9.129 8.909 0.220 RESID 49 (V): N 127.642 127.642 125.706 1.936 RESID 49 (V): HA 3.940 3.940 3.906 0.034 RESID 49 (V): C 175.133 175.133 175.450 -0.317 RESID 49 (V): CA 63.365 63.365 63.819 -0.454 RESID 49 (V): CB 31.981 31.981 32.060 -0.079 RESID 49 (V): H 9.523 9.523 7.907 1.616 RESID 50 (A): N 102.132 102.132 131.174 -29.042 RESID 50 (A): HA 4.433 4.433 4.319 0.114 RESID 50 (A): C 177.108 177.108 176.925 0.183 RESID 50 (A): CA 52.234 52.234 52.800 -0.566 RESID 50 (A): CB 19.925 19.925 19.784 0.141 RESID 50 (A): H 8.792 8.792 8.867 -0.075 RESID 51 (A): N 119.480 119.480 118.674 0.806 RESID 51 (A): HA 4.500 4.500 4.601 -0.101 RESID 51 (A): C 176.563 176.563 176.716 -0.153 RESID 51 (A): CA 52.396 52.396 50.904 1.492 RESID 51 (A): CB 21.708 21.708 20.418 1.290 RESID 51 (A): H 7.745 7.745 7.908 -0.163 RESID 52 (G): N 108.710 108.710 108.513 0.197 RESID 52 (G): C 172.018 172.018 173.756 -1.738 RESID 52 (G): CA 44.029 44.029 45.506 -1.477 RESID 52 (G): H 8.516 8.516 8.620 -0.104 RESID 53 (T): N 106.654 106.654 111.288 -4.634 RESID 53 (T): HA 4.707 4.707 4.545 0.162 RESID 53 (T): C 173.198 173.198 172.598 0.600 RESID 53 (T): CA 59.740 59.740 60.080 -0.339 RESID 53 (T): CB 72.296 72.296 72.143 0.153 RESID 53 (T): H 7.932 7.932 7.899 0.033 RESID 54 (V): N 110.217 110.217 113.755 -3.538 RESID 54 (V): HA 5.030 5.030 4.728 0.302 RESID 54 (V): C 174.681 174.681 173.968 0.713 RESID 54 (V): CA 58.343 58.343 59.148 -0.805 RESID 54 (V): CB 36.031 36.031 35.551 0.480 RESID 54 (V): H 8.211 8.211 8.161 0.050 RESID 55 (D): N 121.085 121.085 120.984 0.101 RESID 55 (D): HA 5.019 5.019 4.828 0.191 RESID 55 (D): C 175.900 175.900 175.073 0.827 RESID 55 (D): CA 53.179 53.179 53.310 -0.131 RESID 55 (D): CB 43.430 43.430 41.651 1.779 RESID 55 (D): H 9.535 9.535 8.853 0.682 RESID 56 (Q): N 124.248 124.248 125.060 -0.812 RESID 56 (Q): HA 5.532 5.532 4.767 0.765 RESID 56 (Q): C 176.233 176.233 175.840 0.393 RESID 56 (Q): CA 53.067 53.067 54.356 -1.289 RESID 56 (Q): CB 28.423 28.423 27.770 0.653 RESID 56 (Q): H 9.270 9.270 8.370 0.900 RESID 57 (S): N 118.299 118.299 117.967 0.332 RESID 57 (S): HA 4.234 4.234 4.183 0.051 RESID 57 (S): C 175.154 175.154 175.608 -0.454 RESID 57 (S): CA 62.676 62.676 61.036 1.640 RESID 57 (S): CB 63.213 63.213 63.255 -0.042 RESID 57 (S): H 8.491 8.491 7.832 0.659 RESID 58 (D): N 119.055 119.055 122.074 -3.019 RESID 58 (D): HA 4.719 4.719 4.762 -0.043 RESID 58 (D): C 176.196 176.196 174.391 1.805 RESID 58 (D): CA 55.408 55.408 53.815 1.593 RESID 58 (D): CB 40.293 40.293 39.922 0.371 RESID 58 (D): H 8.885 8.885 8.366 0.519 RESID 59 (Q): N 122.287 122.287 119.626 2.661 RESID 59 (Q): HA 4.215 4.215 4.278 -0.063 RESID 59 (Q): C 174.169 174.169 176.152 -1.983 RESID 59 (Q): CA 55.943 55.943 56.414 -0.471 RESID 59 (Q): CB 29.290 29.290 29.445 -0.155 RESID 59 (Q): H 8.394 8.394 7.471 0.923 RESID 60 (S): N 113.844 113.844 120.285 -6.441 RESID 60 (S): HA 4.729 4.729 4.504 0.225 RESID 60 (S): C 173.467 173.467 173.180 0.287 RESID 60 (S): CA 58.201 58.201 59.072 -0.871 RESID 60 (S): CB 65.221 65.221 63.717 1.504 RESID 60 (S): H 8.871 8.871 8.791 0.080 RESID 61 (F): N 123.610 123.610 117.954 5.656 RESID 61 (F): HA 4.397 4.397 4.551 -0.154 RESID 61 (F): C 176.268 176.268 174.053 2.215 RESID 61 (F): CA 60.986 60.986 57.605 3.381 RESID 61 (F): CB 43.362 43.362 39.512 3.850 RESID 61 (F): H 7.691 7.691 7.738 -0.047 RESID 62 (L): N 121.203 121.203 119.842 1.361 RESID 62 (L): HA 4.346 4.346 4.183 0.163 RESID 62 (L): C 177.920 177.920 175.328 2.592 RESID 62 (L): CA 54.152 54.152 55.006 -0.854 RESID 62 (L): CB 42.638 42.638 42.480 0.158 RESID 62 (L): H 10.705 10.705 7.684 3.021 RESID 63 (D): N 121.418 121.418 118.684 2.734 RESID 63 (D): HA 4.680 4.680 4.689 -0.009 RESID 63 (D): C 176.479 176.479 176.303 0.176 RESID 63 (D): CA 51.738 51.738 53.355 -1.617 RESID 63 (D): CB 41.706 41.706 43.237 -1.532 RESID 63 (D): H 8.672 8.672 8.248 0.424 RESID 64 (D): N 117.220 117.220 119.834 -2.614 RESID 64 (D): HA 4.283 4.283 4.366 -0.083 RESID 64 (D): C 179.309 179.309 177.966 1.343 RESID 64 (D): CA 57.917 57.917 57.468 0.449 RESID 64 (D): CB 40.862 40.862 41.027 -0.165 RESID 64 (D): H 8.282 8.282 8.667 -0.385 RESID 65 (A): N 125.398 125.398 121.812 3.586 RESID 65 (A): HA 4.137 4.137 4.077 0.060 RESID 65 (A): C 180.917 180.917 179.842 1.075 RESID 65 (A): CA 54.858 54.858 54.912 -0.054 RESID 65 (A): CB 17.749 17.749 18.049 -0.300 RESID 65 (A): H 8.215 8.215 8.328 -0.113 RESID 66 (Q): N 119.386 119.386 117.496 1.890 RESID 66 (Q): HA 4.315 4.315 4.081 0.234 RESID 66 (Q): C 180.587 180.587 178.457 2.130 RESID 66 (Q): CA 59.051 59.051 58.506 0.545 RESID 66 (Q): CB 28.727 28.727 28.311 0.416 RESID 66 (Q): H 8.821 8.821 7.534 1.287 RESID 67 (M): N 118.975 118.975 120.698 -1.723 RESID 67 (M): HA 4.432 4.432 4.503 -0.071 RESID 67 (M): C 181.267 181.267 178.240 3.027 RESID 67 (M): CA 59.988 59.988 58.613 1.375 RESID 67 (M): CB 33.535 33.535 32.657 0.878 RESID 67 (M): H 8.504 8.504 7.701 0.803 RESID 68 (G): N 110.904 110.904 106.350 4.554 RESID 68 (G): C 174.778 174.778 175.707 -0.929 RESID 68 (G): CA 46.687 46.687 46.514 0.173 RESID 68 (G): H 8.697 8.697 7.994 0.703 RESID 69 (N): N 118.203 118.203 118.770 -0.567 RESID 69 (N): HA 4.892 4.892 4.426 0.466 RESID 69 (N): C 174.610 174.610 175.300 -0.690 RESID 69 (N): CA 53.121 53.121 53.047 0.073 RESID 69 (N): CB 39.395 39.395 38.596 0.798 RESID 69 (N): H 7.536 7.536 7.788 -0.252 RESID 70 (G): N 104.994 104.994 105.510 -0.516 RESID 70 (G): C 174.423 174.423 173.510 0.913 RESID 70 (G): CA 45.178 45.178 44.646 0.532 RESID 70 (G): H 7.725 7.725 7.443 0.282 RESID 71 (F): N 117.987 117.987 119.601 -1.614 RESID 71 (F): HA 5.041 5.041 4.869 0.172 RESID 71 (F): C 175.618 175.618 174.330 1.288 RESID 71 (F): CA 60.490 60.490 55.519 4.971 RESID 71 (F): CB 39.860 39.860 40.973 -1.113 RESID 71 (F): H 7.750 7.750 7.928 -0.178 RESID 72 (V): N 117.069 117.069 116.993 0.076 RESID 72 (V): HA 5.073 5.073 4.591 0.482 RESID 72 (V): CA 57.273 57.273 59.776 -2.503 RESID 72 (V): CB 34.219 34.219 35.780 -1.561 RESID 72 (V): H 8.578 8.578 9.154 -0.576 RESID 76 (V): HA 2.939 2.939 4.307 -1.368 RESID 76 (V): C 172.825 172.825 174.083 -1.258 RESID 76 (V): CA 59.273 59.273 61.191 -1.917 RESID 76 (V): CB 31.330 31.330 30.785 0.545 RESID 77 (A): N 120.939 120.939 122.728 -1.789 RESID 77 (A): HA 5.141 5.141 5.118 0.023 RESID 77 (A): C 175.744 175.744 175.186 0.558 RESID 77 (A): CA 49.687 49.687 51.282 -1.595 RESID 77 (A): CB 22.339 22.339 22.351 -0.012 RESID 77 (A): H 6.318 6.318 7.575 -1.257 RESID 78 (Y): N 122.466 122.466 117.061 5.405 RESID 78 (Y): HA 5.380 5.380 5.096 0.284 RESID 78 (Y): CA 54.396 54.396 54.432 -0.036 RESID 78 (Y): CB 39.660 39.660 39.377 0.283 RESID 78 (Y): H 9.113 9.113 7.664 1.449 RESID 79 (P): HA 4.744 4.744 4.725 0.019 RESID 79 (P): C 176.434 176.434 177.150 -0.716 RESID 79 (P): CA 63.345 63.345 62.925 0.420 RESID 79 (P): CB 31.141 31.141 32.042 -0.901 RESID 80 (T): N 110.712 110.712 113.035 -2.323 RESID 80 (T): HA 4.204 4.204 4.043 0.161 RESID 80 (T): C 171.733 171.733 174.165 -2.432 RESID 80 (T): CA 60.121 60.121 62.126 -2.005 RESID 80 (T): CB 68.267 68.267 69.135 -0.868 RESID 80 (T): H 8.470 8.470 8.198 0.272 RESID 81 (S): N 114.994 114.994 115.664 -0.670 RESID 81 (S): HA 3.869 3.869 4.246 -0.377 RESID 81 (S): C 172.754 172.754 172.167 0.587 RESID 81 (S): CA 57.892 57.892 56.564 1.328 RESID 81 (S): CB 66.405 66.405 65.411 0.994 RESID 81 (S): H 7.604 7.604 7.255 0.349 RESID 82 (D): N 120.462 120.462 120.418 0.044 RESID 82 (D): HA 5.164 5.164 4.760 0.404 RESID 82 (D): C 178.987 178.987 175.534 3.453 RESID 82 (D): CA 56.313 56.313 54.418 1.895 RESID 82 (D): CB 39.386 39.386 40.753 -1.367 RESID 82 (D): H 8.690 8.690 8.643 0.047 RESID 83 (C): N 120.974 120.974 118.669 2.305 RESID 83 (C): HA 5.139 5.139 4.992 0.147 RESID 83 (C): C 172.614 172.614 173.364 -0.750 RESID 83 (C): CA 56.370 56.370 56.281 0.089 RESID 83 (C): CB 31.550 31.550 31.705 -0.155 RESID 83 (C): H 8.922 8.922 8.291 0.631 RESID 84 (T): N 116.819 116.819 116.867 -0.048 RESID 84 (T): HA 5.464 5.464 4.978 0.486 RESID 84 (T): C 173.477 173.477 172.999 0.478 RESID 84 (T): CA 61.171 61.171 62.449 -1.278 RESID 84 (T): CB 70.791 70.791 70.275 0.516 RESID 84 (T): H 8.637 8.637 8.170 0.467 RESID 85 (I): N 127.705 127.705 127.010 0.695 RESID 85 (I): HA 4.831 4.831 4.949 -0.118 RESID 85 (I): C 174.828 174.828 175.815 -0.987 RESID 85 (I): CA 57.901 57.901 58.204 -0.303 RESID 85 (I): CB 41.567 41.567 39.340 2.227 RESID 85 (I): H 9.433 9.433 9.003 0.430 RESID 86 (Q): N 128.424 128.424 128.800 -0.376 RESID 86 (Q): HA 5.081 5.081 4.638 0.443 RESID 86 (Q): C 176.145 176.145 177.410 -1.265 RESID 86 (Q): CA 54.821 54.821 57.513 -2.692 RESID 86 (Q): CB 29.689 29.689 30.574 -0.885 RESID 86 (Q): H 9.533 9.533 9.198 0.335 RESID 87 (T): N 117.634 117.634 118.965 -1.331 RESID 87 (T): HA 4.600 4.600 4.570 0.030 RESID 87 (T): C 175.822 175.822 176.103 -0.281 RESID 87 (T): CA 62.643 62.643 63.931 -1.288 RESID 87 (T): CB 68.604 68.604 69.113 -0.509 RESID 87 (T): H 8.292 8.292 9.075 -0.783 RESID 88 (H): N 117.083 117.083 119.729 -2.646 RESID 88 (H): HA 4.580 4.580 4.681 -0.101 RESID 88 (H): C 177.884 177.884 175.295 2.589 RESID 88 (H): CA 58.580 58.580 56.833 1.747 RESID 88 (H): CB 26.340 26.340 28.617 -2.277 RESID 88 (H): H 9.658 9.658 8.818 0.840 RESID 89 (Q): N 112.869 112.869 117.515 -4.646 RESID 89 (Q): HA 4.735 4.735 4.441 0.294 RESID 89 (Q): C 175.239 175.239 176.590 -1.351 RESID 89 (Q): CA 53.949 53.949 54.933 -0.984 RESID 89 (Q): CB 29.312 29.312 27.307 2.005 RESID 89 (Q): H 7.591 7.591 7.608 -0.017 RESID 90 (E): N 122.583 122.583 123.076 -0.493 RESID 90 (E): HA 3.588 3.588 3.902 -0.314 RESID 90 (E): C 177.210 177.210 177.842 -0.632 RESID 90 (E): CA 61.485 61.485 59.937 1.548 RESID 90 (E): CB 29.147 29.147 28.997 0.150 RESID 90 (E): H 8.327 8.327 7.773 0.554 RESID 91 (E): N 115.209 115.209 119.744 -4.535 RESID 91 (E): HA 4.041 4.041 4.098 -0.057 RESID 91 (E): C 179.055 179.055 178.230 0.825 RESID 91 (E): CA 59.647 59.647 58.874 0.773 RESID 91 (E): CB 28.826 28.826 29.323 -0.496 RESID 91 (E): H 8.666 8.666 8.477 0.189 RESID 92 (A): N 121.790 121.790 121.583 0.207 RESID 92 (A): HA 4.212 4.212 3.953 0.259 RESID 92 (A): C 179.762 179.762 179.177 0.585 RESID 92 (A): CA 54.200 54.200 54.585 -0.385 RESID 92 (A): CB 16.917 16.917 17.715 -0.798 RESID 92 (A): H 7.628 7.628 7.989 -0.361 RESID 93 (L): N 119.699 119.699 118.398 1.301 RESID 93 (L): HA 3.263 3.263 3.822 -0.559 RESID 93 (L): C 177.803 177.803 178.205 -0.402 RESID 93 (L): CA 57.031 57.031 56.963 0.068 RESID 93 (L): CB 41.310 41.310 41.523 -0.213 RESID 93 (L): H 7.694 7.694 7.340 0.354 RESID 94 (Y): N 116.307 116.307 118.653 -2.346 RESID 94 (Y): HA 4.374 4.374 4.149 0.225 RESID 94 (Y): C 176.548 176.548 176.760 -0.212 RESID 94 (Y): CA 58.822 58.822 60.738 -1.916 RESID 94 (Y): CB 38.500 38.500 39.538 -1.038 RESID 94 (Y): H 7.343 7.343 7.508 -0.165 RESID 95 (E): N 120.194 120.194 115.582 4.612 RESID 95 (E): HA 4.161 4.161 4.289 -0.128 RESID 95 (E): C 176.704 176.704 175.277 1.427 RESID 95 (E): CA 57.795 57.795 56.735 1.060 RESID 95 (E): CB 30.121 30.121 31.523 -1.402 RESID 95 (E): H 7.707 7.707 8.302 -0.595 RESID 96 (N): N 118.074 118.074 117.655 0.419 RESID 96 (N): HA 4.580 4.580 4.864 -0.284 RESID 96 (N): C 176.061 176.061 175.234 0.827 RESID 96 (N): CA 54.092 54.092 53.233 0.859 RESID 96 (N): CB 38.864 38.864 40.122 -1.258 RESID 96 (N): H 8.195 8.195 8.131 0.064 RESID 97 (L): N 120.760 120.760 122.144 -1.384 RESID 97 (L): HA 4.142 4.142 4.289 -0.147 RESID 97 (L): C 177.094 177.094 177.346 -0.252 RESID 97 (L): CA 55.429 55.429 55.618 -0.189 RESID 97 (L): CB 42.562 42.562 42.040 0.522 RESID 97 (L): H 7.912 7.912 8.424 -0.512 RESID 98 (Y): N 118.892 118.892 114.084 4.808 RESID 98 (Y): HA 4.520 4.520 4.215 0.305 RESID 98 (Y): C 175.296 175.296 174.351 0.945 RESID 98 (Y): CA 57.640 57.640 58.522 -0.882 RESID 98 (Y): CB 38.660 38.660 37.203 1.457 RESID 98 (Y): H 7.898 7.898 7.956 -0.058 RESID 99 (F): N 121.225 121.225 121.477 -0.252 RESID 99 (F): HA 4.478 4.478 4.564 -0.086 RESID 99 (F): C 174.558 174.558 175.460 -0.902 RESID 99 (F): CA 58.151 58.151 56.933 1.218 RESID 99 (F): CB 39.561 39.561 36.989 2.572 RESID 99 (F): H 7.931 7.931 7.895 0.036 N HA C CA CB H RESID 2 (K): -1.362 -0.268 0.718 -0.568 -0.252 0.449 RESID 3 (V): 1.941 -0.150 0.517 0.852 -0.485 0.869 RESID 4 (T): 0.243 -0.436 -1.565 0.733 0.430 0.400 RESID 5 (L): -0.437 0.293 -1.387 -2.005 -1.692 0.215 RESID 6 (K): -1.485 0.191 0.188 -0.058 -1.491 0.220 RESID 7 (T): 0.294 0.405 ----- 1.180 -0.522 -0.542 RESID 8 (P): ----- -0.018 0.384 0.466 0.001 ----- RESID 9 (S): -2.656 0.089 -1.202 -1.272 -1.421 -0.066 RESID 10 (G): 0.753 ----- 2.651 -0.918 ----- -0.215 RESID 11 (D): 4.202 -0.049 0.950 0.802 -1.719 0.484 RESID 12 (K): 0.848 0.067 -0.151 0.009 -0.121 0.243 RESID 13 (T): -0.570 0.443 -0.794 -0.409 1.052 0.492 RESID 14 (I): 0.954 0.145 -0.122 -0.450 0.373 0.188 RESID 15 (E): -0.374 -0.062 0.198 -0.141 0.547 0.017 RESID 16 (C): 1.022 0.134 ----- 0.201 1.609 0.564 RESID 17 (P): ----- 0.233 -0.787 -0.423 0.902 ----- RESID 18 (A): -1.175 0.005 0.415 0.752 1.001 0.208 RESID 19 (D): 1.791 -0.067 0.072 -0.479 -2.167 0.312 RESID 20 (T): 0.158 0.275 -2.008 0.532 1.882 0.558 RESID 21 (Y): -0.284 -0.216 -5.452 -1.081 0.900 0.636 RESID 22 (I): -3.914 -0.062 -0.772 -0.323 0.371 0.193 RESID 23 (L): -2.192 -0.116 -1.835 -0.053 2.143 -0.239 RESID 24 (D): -3.898 -0.114 0.728 -0.342 -0.910 -1.786 RESID 25 (A): 1.242 0.127 1.210 0.316 0.844 0.472 RESID 26 (A): -0.484 -0.015 -0.161 -0.006 0.091 0.151 RESID 27 (E): 2.537 0.219 -8.904 1.249 0.265 0.222 RESID 28 (E): 2.575 0.018 -0.601 0.689 -0.228 0.504 RESID 29 (A): 0.476 0.302 -0.007 -0.763 -0.742 -0.548 RESID 30 (G): 1.898 ----- 0.172 0.853 ----- 0.419 RESID 31 (L): 0.901 -0.032 -1.697 0.462 0.391 0.595 RESID 32 (D): -2.214 0.241 0.072 -0.098 1.201 -0.279 RESID 33 (L): 2.298 -0.074 ----- -0.637 -0.767 0.509 RESID 34 (P): ----- -0.032 ----- -0.201 0.169 ----- RESID 46 (A): ----- 0.388 0.725 1.472 -0.904 ----- RESID 47 (G): 0.538 ----- 6.180 -0.629 ----- 1.509 RESID 48 (K): 0.491 -0.020 -0.130 0.978 1.410 0.220 RESID 49 (V): 1.936 0.034 -0.317 -0.454 -0.079 1.616 RESID 50 (A): -29.042 0.114 0.183 -0.566 0.141 -0.075 RESID 51 (A): 0.806 -0.101 -0.153 1.492 1.290 -0.163 RESID 52 (G): 0.197 ----- -1.738 -1.477 ----- -0.104 RESID 53 (T): -4.634 0.162 0.600 -0.339 0.153 0.033 RESID 54 (V): -3.538 0.302 0.713 -0.805 0.480 0.050 RESID 55 (D): 0.101 0.191 0.827 -0.131 1.779 0.682 RESID 56 (Q): -0.812 0.765 0.393 -1.289 0.653 0.900 RESID 57 (S): 0.332 0.051 -0.454 1.640 -0.042 0.659 RESID 58 (D): -3.019 -0.043 1.805 1.593 0.371 0.519 RESID 59 (Q): 2.661 -0.063 -1.983 -0.471 -0.155 0.923 RESID 60 (S): -6.441 0.225 0.287 -0.871 1.504 0.080 RESID 61 (F): 5.656 -0.154 2.215 3.381 3.850 -0.047 RESID 62 (L): 1.361 0.163 2.592 -0.854 0.158 3.021 RESID 63 (D): 2.734 -0.009 0.176 -1.617 -1.532 0.424 RESID 64 (D): -2.614 -0.083 1.343 0.449 -0.165 -0.385 RESID 65 (A): 3.586 0.060 1.075 -0.054 -0.300 -0.113 RESID 66 (Q): 1.890 0.234 2.130 0.545 0.416 1.287 RESID 67 (M): -1.723 -0.071 3.027 1.375 0.878 0.803 RESID 68 (G): 4.554 ----- -0.929 0.173 ----- 0.703 RESID 69 (N): -0.567 0.466 -0.690 0.073 0.798 -0.252 RESID 70 (G): -0.516 ----- 0.913 0.532 ----- 0.282 RESID 71 (F): -1.614 0.172 1.288 4.971 -1.113 -0.178 RESID 72 (V): 0.076 0.482 ----- -2.503 -1.561 -0.576 RESID 76 (V): ----- -1.368 -1.258 -1.917 0.545 ----- RESID 77 (A): -1.789 0.023 0.558 -1.595 -0.012 -1.257 RESID 78 (Y): 5.405 0.284 ----- -0.036 0.283 1.449 RESID 79 (P): ----- 0.019 -0.716 0.420 -0.901 ----- RESID 80 (T): -2.323 0.161 -2.432 -2.005 -0.868 0.272 RESID 81 (S): -0.670 -0.377 0.587 1.328 0.994 0.349 RESID 82 (D): 0.044 0.404 3.453 1.895 -1.367 0.047 RESID 83 (C): 2.305 0.147 -0.750 0.089 -0.155 0.631 RESID 84 (T): -0.048 0.486 0.478 -1.278 0.516 0.467 RESID 85 (I): 0.695 -0.118 -0.987 -0.303 2.227 0.430 RESID 86 (Q): -0.376 0.443 -1.265 -2.692 -0.885 0.335 RESID 87 (T): -1.331 0.030 -0.281 -1.288 -0.509 -0.783 RESID 88 (H): -2.646 -0.101 2.589 1.747 -2.277 0.840 RESID 89 (Q): -4.646 0.294 -1.351 -0.984 2.005 -0.017 RESID 90 (E): -0.493 -0.314 -0.632 1.548 0.150 0.554 RESID 91 (E): -4.535 -0.057 0.825 0.773 -0.496 0.189 RESID 92 (A): 0.207 0.259 0.585 -0.385 -0.798 -0.361 RESID 93 (L): 1.301 -0.559 -0.402 0.068 -0.213 0.354 RESID 94 (Y): -2.346 0.225 -0.212 -1.916 -1.038 -0.165 RESID 95 (E): 4.612 -0.128 1.427 1.060 -1.402 -0.595 RESID 96 (N): 0.419 -0.284 0.827 0.859 -1.258 0.064 RESID 97 (L): -1.384 -0.147 -0.252 -0.189 0.522 -0.512 RESID 98 (Y): 4.808 0.305 0.945 -0.882 1.457 -0.058 RESID 99 (F): -0.252 -0.086 -0.902 1.218 2.572 0.036 DATA CS_STAT_INFO N RMS: 4.042 ppm Count: 79 Average Difference: 0.326 +/- 4.055 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 91 Average Difference: -0.077 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.821 ppm Count: 79 Average Difference: -0.006 +/- 1.833 ppm DATA CS_STAT_INFO CA RMS: 1.210 ppm Count: 85 Average Difference: -0.012 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 1.144 ppm Count: 79 Average Difference: -0.107 +/- 1.146 ppm DATA CS_STAT_INFO HN RMS: 0.679 ppm Count: 79 Average Difference: -0.240 +/- 0.639 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 1 (Y): N 121.776 121.776 119.903 1.873 RESID 1 (Y): HA 4.900 4.900 4.710 0.190 RESID 1 (Y): C 174.477 174.477 175.470 -0.993 RESID 1 (Y): CA 57.340 57.340 57.034 0.306 RESID 1 (Y): CB 40.147 40.147 41.151 -1.004 RESID 1 (Y): H 8.204 8.204 8.556 -0.352 RESID 2 (K): N 122.911 122.911 125.077 -2.166 RESID 2 (K): HA 4.719 4.719 4.884 -0.165 RESID 2 (K): C 176.369 176.369 175.373 0.996 RESID 2 (K): CA 55.408 55.408 56.026 -0.618 RESID 2 (K): CB 32.636 32.636 33.045 -0.409 RESID 2 (K): H 9.291 9.291 8.796 0.495 RESID 3 (V): N 128.453 128.453 127.348 1.105 RESID 3 (V): HA 4.974 4.974 5.174 -0.200 RESID 3 (V): C 175.283 175.283 174.335 0.948 RESID 3 (V): CA 60.401 60.401 59.381 1.020 RESID 3 (V): CB 33.332 33.332 34.760 -1.428 RESID 3 (V): H 9.268 9.268 8.821 0.447 RESID 4 (T): N 126.298 126.298 125.404 0.894 RESID 4 (T): HA 4.316 4.316 4.720 -0.404 RESID 4 (T): C 172.907 172.907 174.342 -1.435 RESID 4 (T): CA 63.342 63.342 62.926 0.416 RESID 4 (T): CB 69.170 69.170 68.624 0.547 RESID 4 (T): H 9.623 9.623 9.201 0.422 RESID 5 (L): N 130.058 130.058 130.529 -0.471 RESID 5 (L): HA 5.173 5.173 4.854 0.319 RESID 5 (L): C 174.969 174.969 176.230 -1.261 RESID 5 (L): CA 52.721 52.721 54.614 -1.893 RESID 5 (L): CB 41.530 41.530 43.220 -1.690 RESID 5 (L): H 9.554 9.554 9.351 0.203 RESID 6 (K): N 124.882 124.882 126.459 -1.577 RESID 6 (K): HA 4.884 4.884 4.648 0.236 RESID 6 (K): C 175.730 175.730 175.274 0.456 RESID 6 (K): CA 55.335 55.335 54.190 1.145 RESID 6 (K): CB 31.006 31.006 31.995 -0.989 RESID 6 (K): H 9.072 9.072 8.727 0.345 RESID 7 (T): N 117.987 117.987 116.390 1.597 RESID 7 (T): HA 5.708 5.708 5.286 0.422 RESID 7 (T): CA 59.875 59.875 58.383 1.492 RESID 7 (T): CB 69.582 69.582 70.011 -0.429 RESID 7 (T): H 7.750 7.750 7.845 -0.095 RESID 8 (P): HA 4.334 4.334 4.357 -0.023 RESID 8 (P): C 177.136 177.136 176.569 0.567 RESID 8 (P): CA 64.777 64.777 64.433 0.344 RESID 8 (P): CB 31.734 31.734 31.645 0.088 RESID 9 (S): N 109.200 109.200 111.784 -2.584 RESID 9 (S): HA 4.629 4.629 4.525 0.104 RESID 9 (S): C 173.571 173.571 174.713 -1.142 RESID 9 (S): CA 57.371 57.371 58.924 -1.553 RESID 9 (S): CB 63.513 63.513 65.338 -1.825 RESID 9 (S): H 7.739 7.739 7.790 -0.051 RESID 10 (G): N 110.027 110.027 110.097 -0.070 RESID 10 (G): C 174.096 174.096 171.916 2.180 RESID 10 (G): CA 43.987 43.987 44.713 -0.726 RESID 10 (G): H 7.526 7.526 7.769 -0.243 RESID 11 (D): N 123.154 123.154 119.476 3.678 RESID 11 (D): HA 5.670 5.670 5.113 0.557 RESID 11 (D): C 176.750 176.750 175.943 0.807 RESID 11 (D): CA 53.710 53.710 53.905 -0.195 RESID 11 (D): CB 41.085 41.085 41.946 -0.861 RESID 11 (D): H 8.808 8.808 8.453 0.355 RESID 12 (K): N 123.685 123.685 122.398 1.287 RESID 12 (K): HA 4.678 4.678 4.642 0.036 RESID 12 (K): C 174.777 174.777 174.668 0.109 RESID 12 (K): CA 55.024 55.024 55.785 -0.761 RESID 12 (K): CB 36.206 36.206 36.571 -0.365 RESID 12 (K): H 9.108 9.108 8.731 0.377 RESID 13 (T): N 122.136 122.136 121.567 0.569 RESID 13 (T): HA 5.314 5.314 5.068 0.246 RESID 13 (T): C 174.082 174.082 174.486 -0.404 RESID 13 (T): CA 62.397 62.397 62.585 -0.188 RESID 13 (T): CB 69.809 69.809 69.210 0.599 RESID 13 (T): H 8.935 8.935 8.383 0.552 RESID 14 (I): N 122.466 122.466 121.309 1.157 RESID 14 (I): HA 4.828 4.828 4.712 0.116 RESID 14 (I): C 174.083 174.083 173.904 0.179 RESID 14 (I): CA 58.456 58.456 58.453 0.003 RESID 14 (I): CB 41.510 41.510 41.825 -0.315 RESID 14 (I): H 9.113 9.113 8.865 0.248 RESID 15 (E): N 121.208 121.208 121.934 -0.726 RESID 15 (E): HA 4.928 4.928 5.076 -0.148 RESID 15 (E): C 175.553 175.553 175.398 0.155 RESID 15 (E): CA 55.179 55.179 55.294 -0.115 RESID 15 (E): CB 31.093 31.093 30.473 0.620 RESID 15 (E): H 8.510 8.510 8.520 -0.010 RESID 16 (C): N 125.232 125.232 123.916 1.316 RESID 16 (C): HA 5.086 5.086 4.965 0.121 RESID 16 (C): CA 55.661 55.661 55.592 0.069 RESID 16 (C): CB 31.298 31.298 29.833 1.465 RESID 16 (C): H 9.306 9.306 8.537 0.769 RESID 17 (P): HA 4.535 4.535 4.322 0.213 RESID 17 (P): C 175.733 175.733 176.511 -0.778 RESID 17 (P): CA 62.890 62.890 63.336 -0.446 RESID 17 (P): CB 33.142 33.142 32.253 0.889 RESID 18 (A): N 120.277 120.277 120.520 -0.243 RESID 18 (A): HA 4.252 4.252 4.185 0.067 RESID 18 (A): C 177.177 177.177 176.563 0.614 RESID 18 (A): CA 53.953 53.953 53.395 0.558 RESID 18 (A): CB 19.449 19.449 18.748 0.700 RESID 18 (A): H 8.622 8.622 8.437 0.185 RESID 19 (D): N 112.081 112.081 110.457 1.624 RESID 19 (D): HA 4.123 4.123 4.082 0.041 RESID 19 (D): C 175.263 175.263 175.168 0.095 RESID 19 (D): CA 52.705 52.705 53.294 -0.589 RESID 19 (D): CB 39.747 39.747 41.797 -2.050 RESID 19 (D): H 7.950 7.950 7.744 0.206 RESID 20 (T): N 117.760 117.760 117.645 0.115 RESID 20 (T): HA 4.555 4.555 4.425 0.130 RESID 20 (T): C 171.521 171.521 173.346 -1.825 RESID 20 (T): CA 61.849 61.849 61.475 0.374 RESID 20 (T): CB 72.498 72.498 71.079 1.419 RESID 20 (T): H 7.550 7.550 7.033 0.517 RESID 21 (Y): N 124.181 124.181 124.724 -0.543 RESID 21 (Y): HA 4.690 4.690 4.864 -0.174 RESID 21 (Y): C 171.626 171.626 177.022 -5.396 RESID 21 (Y): CA 55.120 55.120 55.739 -0.619 RESID 21 (Y): CB 38.570 38.570 37.675 0.895 RESID 21 (Y): H 8.594 8.594 8.217 0.377 RESID 22 (I): N 120.076 120.076 123.498 -3.422 RESID 22 (I): HA 3.715 3.715 3.744 -0.029 RESID 22 (I): C 177.421 177.421 178.217 -0.796 RESID 22 (I): CA 65.441 65.441 65.506 -0.065 RESID 22 (I): CB 38.297 38.297 37.686 0.611 RESID 22 (I): H 9.140 9.140 9.232 -0.091 RESID 23 (L): N 115.378 115.378 117.187 -1.809 RESID 23 (L): HA 3.869 3.869 3.966 -0.097 RESID 23 (L): C 176.741 176.741 178.433 -1.692 RESID 23 (L): CA 57.892 57.892 58.012 -0.120 RESID 23 (L): CB 42.629 42.629 40.770 1.859 RESID 23 (L): H 7.382 7.382 7.744 -0.362 RESID 24 (D): N 116.687 116.687 120.472 -3.785 RESID 24 (D): HA 4.314 4.314 4.338 -0.024 RESID 24 (D): C 178.902 178.902 178.056 0.846 RESID 24 (D): CA 57.792 57.792 58.098 -0.306 RESID 24 (D): CB 39.971 39.971 40.806 -0.835 RESID 24 (D): H 6.747 6.747 8.514 -1.767 RESID 25 (A): N 122.742 122.742 121.606 1.136 RESID 25 (A): HA 4.231 4.231 4.081 0.150 RESID 25 (A): C 180.559 180.559 179.329 1.230 RESID 25 (A): CA 54.890 54.890 54.593 0.297 RESID 25 (A): CB 19.192 19.192 18.311 0.881 RESID 25 (A): H 8.045 8.045 7.542 0.503 RESID 26 (A): N 122.264 122.264 122.818 -0.554 RESID 26 (A): HA 3.944 3.944 3.938 0.006 RESID 26 (A): C 179.219 179.219 179.445 -0.226 RESID 26 (A): CA 55.425 55.425 55.441 -0.016 RESID 26 (A): CB 18.695 18.695 18.570 0.125 RESID 26 (A): H 8.701 8.701 8.510 0.191 RESID 27 (E): N 119.508 119.508 117.698 1.810 RESID 27 (E): HA 4.303 4.303 4.252 0.051 RESID 27 (E): C 169.931 169.931 178.867 -8.936 RESID 27 (E): CA 59.543 59.543 58.147 1.396 RESID 27 (E): CB 29.458 29.458 29.243 0.215 RESID 27 (E): H 8.567 8.567 8.394 0.173 RESID 28 (E): N 122.658 122.658 120.791 1.867 RESID 28 (E): HA 4.105 4.105 4.060 0.045 RESID 28 (E): C 177.634 177.634 177.956 -0.322 RESID 28 (E): CA 59.264 59.264 58.694 0.570 RESID 28 (E): CB 29.055 29.055 29.221 -0.166 RESID 28 (E): H 8.164 8.164 7.679 0.485 RESID 29 (A): N 119.216 119.216 117.804 1.412 RESID 29 (A): HA 4.476 4.476 4.153 0.323 RESID 29 (A): C 177.282 177.282 177.183 0.099 RESID 29 (A): CA 52.052 52.052 53.309 -1.257 RESID 29 (A): CB 19.115 19.115 19.759 -0.644 RESID 29 (A): H 7.433 7.433 8.024 -0.591 RESID 30 (G): N 106.654 106.654 103.791 2.863 RESID 30 (G): C 174.629 174.629 174.521 0.108 RESID 30 (G): CA 45.391 45.391 44.511 0.880 RESID 30 (G): H 7.932 7.932 7.498 0.434 RESID 31 (L): N 121.203 121.203 120.777 0.426 RESID 31 (L): HA 4.456 4.456 4.544 -0.088 RESID 31 (L): C 175.406 175.406 177.049 -1.643 RESID 31 (L): CA 54.656 54.656 53.918 0.738 RESID 31 (L): CB 42.629 42.629 42.163 0.466 RESID 31 (L): H 8.078 8.078 7.691 0.387 RESID 32 (D): N 121.884 121.884 124.440 -2.556 RESID 32 (D): HA 4.909 4.909 4.667 0.242 RESID 32 (D): C 174.882 174.882 174.845 0.037 RESID 32 (D): CA 53.119 53.119 53.512 -0.393 RESID 32 (D): CB 41.068 41.068 39.934 1.134 RESID 32 (D): H 8.418 8.418 8.748 -0.330 RESID 33 (L): N 124.734 124.734 121.642 3.092 RESID 33 (L): HA 4.665 4.665 4.669 -0.004 RESID 33 (L): CA 51.940 51.940 52.156 -0.216 RESID 33 (L): CB 42.403 42.403 43.681 -1.278 RESID 33 (L): H 8.088 8.088 7.612 0.476 RESID 34 (P): HA 4.372 4.372 4.445 -0.073 RESID 34 (P): CA 62.760 62.760 62.907 -0.147 RESID 34 (P): CB 32.298 32.298 32.184 0.114 RESID 46 (A): HA 4.729 4.729 4.436 0.293 RESID 46 (A): C 178.058 178.058 177.661 0.397 RESID 46 (A): CA 53.204 53.204 51.142 2.062 RESID 46 (A): CB 18.088 18.088 19.181 -1.093 RESID 47 (G): N 112.650 112.650 112.548 0.102 RESID 47 (G): C 178.913 178.913 172.537 6.376 RESID 47 (G): CA 44.047 44.047 44.907 -0.860 RESID 47 (G): H 9.815 9.815 8.549 1.266 RESID 48 (K): N 120.076 120.076 119.754 0.322 RESID 48 (K): HA 4.936 4.936 4.859 0.077 RESID 48 (K): C 175.432 175.432 175.253 0.179 RESID 48 (K): CA 54.866 54.866 54.452 0.414 RESID 48 (K): CB 36.588 36.588 35.833 0.755 RESID 48 (K): H 9.129 9.129 8.969 0.160 RESID 49 (V): N 127.642 127.642 127.108 0.534 RESID 49 (V): HA 3.940 3.940 3.888 0.052 RESID 49 (V): C 175.133 175.133 175.920 -0.787 RESID 49 (V): CA 63.365 63.365 63.452 -0.087 RESID 49 (V): CB 31.981 31.981 30.409 1.572 RESID 49 (V): H 9.523 9.523 9.011 0.512 RESID 50 (A): N 102.132 102.132 130.717 -28.585 RESID 50 (A): HA 4.433 4.433 4.424 0.009 RESID 50 (A): C 177.108 177.108 177.090 0.018 RESID 50 (A): CA 52.234 52.234 53.059 -0.825 RESID 50 (A): CB 19.925 19.925 20.053 -0.128 RESID 50 (A): H 8.792 8.792 8.403 0.389 RESID 51 (A): N 119.480 119.480 119.090 0.390 RESID 51 (A): HA 4.500 4.500 4.609 -0.109 RESID 51 (A): C 176.563 176.563 176.729 -0.166 RESID 51 (A): CA 52.396 52.396 51.103 1.293 RESID 51 (A): CB 21.708 21.708 20.245 1.463 RESID 51 (A): H 7.745 7.745 8.079 -0.334 RESID 52 (G): N 108.710 108.710 107.423 1.287 RESID 52 (G): C 172.018 172.018 173.829 -1.811 RESID 52 (G): CA 44.029 44.029 45.341 -1.312 RESID 52 (G): H 8.516 8.516 8.513 0.003 RESID 53 (T): N 106.654 106.654 111.638 -4.984 RESID 53 (T): HA 4.707 4.707 4.580 0.127 RESID 53 (T): C 173.198 173.198 172.747 0.451 RESID 53 (T): CA 59.740 59.740 60.235 -0.495 RESID 53 (T): CB 72.296 72.296 72.051 0.245 RESID 53 (T): H 7.932 7.932 8.006 -0.074 RESID 54 (V): N 110.217 110.217 115.304 -5.087 RESID 54 (V): HA 5.030 5.030 4.822 0.208 RESID 54 (V): C 174.681 174.681 173.985 0.696 RESID 54 (V): CA 58.343 58.343 59.110 -0.767 RESID 54 (V): CB 36.031 36.031 35.527 0.504 RESID 54 (V): H 8.211 8.211 8.098 0.113 RESID 55 (D): N 121.085 121.085 120.648 0.437 RESID 55 (D): HA 5.019 5.019 4.783 0.236 RESID 55 (D): C 175.900 175.900 175.097 0.803 RESID 55 (D): CA 53.179 53.179 53.269 -0.090 RESID 55 (D): CB 43.430 43.430 41.062 2.368 RESID 55 (D): H 9.535 9.535 8.698 0.837 RESID 56 (Q): N 124.248 124.248 124.388 -0.140 RESID 56 (Q): HA 5.532 5.532 4.801 0.731 RESID 56 (Q): C 176.233 176.233 175.549 0.684 RESID 56 (Q): CA 53.067 53.067 54.583 -1.516 RESID 56 (Q): CB 28.423 28.423 28.061 0.362 RESID 56 (Q): H 9.270 9.270 8.059 1.211 RESID 57 (S): N 118.299 118.299 118.086 0.213 RESID 57 (S): HA 4.234 4.234 4.145 0.089 RESID 57 (S): C 175.154 175.154 175.114 0.040 RESID 57 (S): CA 62.676 62.676 61.655 1.021 RESID 57 (S): CB 63.213 63.213 63.232 -0.019 RESID 57 (S): H 8.491 8.491 8.302 0.189 RESID 58 (D): N 119.055 119.055 118.699 0.356 RESID 58 (D): HA 4.719 4.719 4.666 0.053 RESID 58 (D): C 176.196 176.196 175.439 0.757 RESID 58 (D): CA 55.408 55.408 53.045 2.362 RESID 58 (D): CB 40.293 40.293 38.930 1.363 RESID 58 (D): H 8.885 8.885 8.643 0.242 RESID 59 (Q): N 122.287 122.287 120.403 1.884 RESID 59 (Q): HA 4.215 4.215 4.041 0.174 RESID 59 (Q): C 174.169 174.169 175.459 -1.290 RESID 59 (Q): CA 55.943 55.943 58.125 -2.182 RESID 59 (Q): CB 29.290 29.290 29.604 -0.313 RESID 59 (Q): H 8.394 8.394 7.724 0.670 RESID 60 (S): N 113.844 113.844 113.945 -0.101 RESID 60 (S): HA 4.729 4.729 4.645 0.084 RESID 60 (S): C 173.467 173.467 174.586 -1.119 RESID 60 (S): CA 58.201 58.201 58.842 -0.641 RESID 60 (S): CB 65.221 65.221 64.830 0.391 RESID 60 (S): H 8.871 8.871 8.571 0.300 RESID 61 (F): N 123.610 123.610 119.269 4.341 RESID 61 (F): HA 4.397 4.397 4.872 -0.475 RESID 61 (F): C 176.268 176.268 174.837 1.431 RESID 61 (F): CA 60.986 60.986 56.942 4.044 RESID 61 (F): CB 43.362 43.362 39.499 3.863 RESID 61 (F): H 7.691 7.691 7.932 -0.241 RESID 62 (L): N 121.203 121.203 122.587 -1.384 RESID 62 (L): HA 4.346 4.346 4.433 -0.087 RESID 62 (L): C 177.920 177.920 175.873 2.047 RESID 62 (L): CA 54.152 54.152 54.477 -0.325 RESID 62 (L): CB 42.638 42.638 43.124 -0.486 RESID 62 (L): H 10.705 10.705 7.397 3.308 RESID 63 (D): N 121.418 121.418 124.858 -3.440 RESID 63 (D): HA 4.680 4.680 4.743 -0.063 RESID 63 (D): C 176.479 176.479 176.504 -0.025 RESID 63 (D): CA 51.738 51.738 53.189 -1.451 RESID 63 (D): CB 41.706 41.706 43.995 -2.289 RESID 63 (D): H 8.672 8.672 8.349 0.323 RESID 64 (D): N 117.220 117.220 120.077 -2.857 RESID 64 (D): HA 4.283 4.283 4.318 -0.035 RESID 64 (D): C 179.309 179.309 177.767 1.542 RESID 64 (D): CA 57.917 57.917 57.238 0.679 RESID 64 (D): CB 40.862 40.862 40.800 0.062 RESID 64 (D): H 8.282 8.282 8.786 -0.504 RESID 65 (A): N 125.398 125.398 122.099 3.299 RESID 65 (A): HA 4.137 4.137 3.974 0.163 RESID 65 (A): C 180.917 180.917 179.761 1.156 RESID 65 (A): CA 54.858 54.858 55.421 -0.563 RESID 65 (A): CB 17.749 17.749 18.229 -0.480 RESID 65 (A): H 8.215 8.215 7.988 0.227 RESID 66 (Q): N 119.386 119.386 117.124 2.262 RESID 66 (Q): HA 4.315 4.315 3.985 0.330 RESID 66 (Q): C 180.587 180.587 178.342 2.245 RESID 66 (Q): CA 59.051 59.051 58.728 0.323 RESID 66 (Q): CB 28.727 28.727 28.161 0.566 RESID 66 (Q): H 8.821 8.821 7.481 1.340 RESID 67 (M): N 118.975 118.975 120.477 -1.502 RESID 67 (M): HA 4.432 4.432 4.484 -0.052 RESID 67 (M): C 181.267 181.267 178.501 2.766 RESID 67 (M): CA 59.988 59.988 57.888 2.100 RESID 67 (M): CB 33.535 33.535 32.423 1.112 RESID 67 (M): H 8.504 8.504 7.764 0.740 RESID 68 (G): N 110.904 110.904 105.985 4.919 RESID 68 (G): C 174.778 174.778 175.790 -1.012 RESID 68 (G): CA 46.687 46.687 46.372 0.315 RESID 68 (G): H 8.697 8.697 8.398 0.299 RESID 69 (N): N 118.203 118.203 119.056 -0.853 RESID 69 (N): HA 4.892 4.892 4.604 0.288 RESID 69 (N): C 174.610 174.610 174.835 -0.225 RESID 69 (N): CA 53.121 53.121 52.761 0.360 RESID 69 (N): CB 39.395 39.395 38.428 0.967 RESID 69 (N): H 7.536 7.536 7.974 -0.438 RESID 70 (G): N 104.994 104.994 105.007 -0.013 RESID 70 (G): C 174.423 174.423 173.816 0.607 RESID 70 (G): CA 45.178 45.178 44.759 0.419 RESID 70 (G): H 7.725 7.725 6.973 0.752 RESID 71 (F): N 117.987 117.987 118.342 -0.355 RESID 71 (F): HA 5.041 5.041 4.848 0.193 RESID 71 (F): C 175.618 175.618 173.810 1.808 RESID 71 (F): CA 60.490 60.490 55.330 5.160 RESID 71 (F): CB 39.860 39.860 41.627 -1.767 RESID 71 (F): H 7.750 7.750 7.902 -0.152 RESID 72 (V): N 117.069 117.069 119.163 -2.094 RESID 72 (V): HA 5.073 5.073 4.787 0.286 RESID 72 (V): CA 57.273 57.273 59.639 -2.366 RESID 72 (V): CB 34.219 34.219 36.764 -2.545 RESID 72 (V): H 8.578 8.578 8.647 -0.069 RESID 76 (V): HA 2.939 2.939 4.262 -1.323 RESID 76 (V): C 172.825 172.825 173.581 -0.756 RESID 76 (V): CA 59.273 59.273 61.325 -2.052 RESID 76 (V): CB 31.330 31.330 31.713 -0.383 RESID 77 (A): N 120.939 120.939 121.746 -0.807 RESID 77 (A): HA 5.141 5.141 5.305 -0.164 RESID 77 (A): C 175.744 175.744 175.116 0.628 RESID 77 (A): CA 49.687 49.687 51.145 -1.458 RESID 77 (A): CB 22.339 22.339 22.356 -0.017 RESID 77 (A): H 6.318 6.318 7.444 -1.126 RESID 78 (Y): N 122.466 122.466 118.259 4.207 RESID 78 (Y): HA 5.380 5.380 5.077 0.303 RESID 78 (Y): CA 54.396 54.396 54.264 0.132 RESID 78 (Y): CB 39.660 39.660 39.789 -0.129 RESID 78 (Y): H 9.113 9.113 7.611 1.502 RESID 79 (P): HA 4.744 4.744 4.756 -0.012 RESID 79 (P): C 176.434 176.434 177.073 -0.639 RESID 79 (P): CA 63.345 63.345 62.615 0.730 RESID 79 (P): CB 31.141 31.141 32.208 -1.067 RESID 80 (T): N 110.712 110.712 113.928 -3.216 RESID 80 (T): HA 4.204 4.204 4.034 0.170 RESID 80 (T): C 171.733 171.733 173.905 -2.172 RESID 80 (T): CA 60.121 60.121 62.188 -2.067 RESID 80 (T): CB 68.267 68.267 69.035 -0.769 RESID 80 (T): H 8.470 8.470 8.044 0.426 RESID 81 (S): N 114.994 114.994 116.594 -1.600 RESID 81 (S): HA 3.869 3.869 4.358 -0.489 RESID 81 (S): C 172.754 172.754 171.908 0.846 RESID 81 (S): CA 57.892 57.892 57.031 0.861 RESID 81 (S): CB 66.405 66.405 65.884 0.521 RESID 81 (S): H 7.604 7.604 7.188 0.416 RESID 82 (D): N 120.462 120.462 119.561 0.901 RESID 82 (D): HA 5.164 5.164 4.792 0.372 RESID 82 (D): C 178.987 178.987 176.038 2.949 RESID 82 (D): CA 56.313 56.313 54.143 2.170 RESID 82 (D): CB 39.386 39.386 41.095 -1.709 RESID 82 (D): H 8.690 8.690 8.589 0.101 RESID 83 (C): N 120.974 120.974 120.236 0.738 RESID 83 (C): HA 5.139 5.139 4.886 0.253 RESID 83 (C): C 172.614 172.614 173.325 -0.711 RESID 83 (C): CA 56.370 56.370 56.197 0.173 RESID 83 (C): CB 31.550 31.550 31.424 0.126 RESID 83 (C): H 8.922 8.922 8.842 0.080 RESID 84 (T): N 116.819 116.819 116.605 0.214 RESID 84 (T): HA 5.464 5.464 4.942 0.522 RESID 84 (T): C 173.477 173.477 173.076 0.401 RESID 84 (T): CA 61.171 61.171 62.792 -1.621 RESID 84 (T): CB 70.791 70.791 70.474 0.317 RESID 84 (T): H 8.637 8.637 7.989 0.648 RESID 85 (I): N 127.705 127.705 126.598 1.107 RESID 85 (I): HA 4.831 4.831 4.810 0.021 RESID 85 (I): C 174.828 174.828 175.511 -0.683 RESID 85 (I): CA 57.901 57.901 58.288 -0.387 RESID 85 (I): CB 41.567 41.567 39.555 2.012 RESID 85 (I): H 9.433 9.433 9.050 0.383 RESID 86 (Q): N 128.424 128.424 128.673 -0.249 RESID 86 (Q): HA 5.081 5.081 4.505 0.576 RESID 86 (Q): C 176.145 176.145 177.188 -1.043 RESID 86 (Q): CA 54.821 54.821 57.375 -2.554 RESID 86 (Q): CB 29.689 29.689 30.593 -0.905 RESID 86 (Q): H 9.533 9.533 9.143 0.390 RESID 87 (T): N 117.634 117.634 118.938 -1.304 RESID 87 (T): HA 4.600 4.600 4.497 0.103 RESID 87 (T): C 175.822 175.822 176.295 -0.473 RESID 87 (T): CA 62.643 62.643 64.212 -1.569 RESID 87 (T): CB 68.604 68.604 69.088 -0.485 RESID 87 (T): H 8.292 8.292 8.951 -0.659 RESID 88 (H): N 117.083 117.083 120.249 -3.166 RESID 88 (H): HA 4.580 4.580 4.665 -0.085 RESID 88 (H): C 177.884 177.884 175.238 2.646 RESID 88 (H): CA 58.580 58.580 56.698 1.882 RESID 88 (H): CB 26.340 26.340 28.228 -1.888 RESID 88 (H): H 9.658 9.658 8.839 0.819 RESID 89 (Q): N 112.869 112.869 118.371 -5.502 RESID 89 (Q): HA 4.735 4.735 4.519 0.216 RESID 89 (Q): C 175.239 175.239 176.637 -1.398 RESID 89 (Q): CA 53.949 53.949 54.525 -0.576 RESID 89 (Q): CB 29.312 29.312 26.646 2.666 RESID 89 (Q): H 7.591 7.591 7.787 -0.196 RESID 90 (E): N 122.583 122.583 120.843 1.740 RESID 90 (E): HA 3.588 3.588 3.950 -0.362 RESID 90 (E): C 177.210 177.210 178.016 -0.806 RESID 90 (E): CA 61.485 61.485 59.456 2.029 RESID 90 (E): CB 29.147 29.147 28.461 0.686 RESID 90 (E): H 8.327 8.327 7.657 0.670 RESID 91 (E): N 115.209 115.209 120.760 -5.551 RESID 91 (E): HA 4.041 4.041 4.064 -0.023 RESID 91 (E): C 179.055 179.055 178.181 0.874 RESID 91 (E): CA 59.647 59.647 58.541 1.106 RESID 91 (E): CB 28.826 28.826 29.363 -0.537 RESID 91 (E): H 8.666 8.666 8.425 0.241 RESID 92 (A): N 121.790 121.790 121.276 0.514 RESID 92 (A): HA 4.212 4.212 3.849 0.363 RESID 92 (A): C 179.762 179.762 179.323 0.439 RESID 92 (A): CA 54.200 54.200 54.552 -0.352 RESID 92 (A): CB 16.917 16.917 17.680 -0.763 RESID 92 (A): H 7.628 7.628 7.977 -0.349 RESID 93 (L): N 119.699 119.699 116.488 3.211 RESID 93 (L): HA 3.263 3.263 4.005 -0.742 RESID 93 (L): C 177.803 177.803 178.354 -0.551 RESID 93 (L): CA 57.031 57.031 57.246 -0.215 RESID 93 (L): CB 41.310 41.310 41.752 -0.442 RESID 93 (L): H 7.694 7.694 7.219 0.475 RESID 94 (Y): N 116.307 116.307 117.998 -1.691 RESID 94 (Y): HA 4.374 4.374 4.504 -0.130 RESID 94 (Y): C 176.548 176.548 176.179 0.369 RESID 94 (Y): CA 58.822 58.822 60.461 -1.639 RESID 94 (Y): CB 38.500 38.500 39.781 -1.281 RESID 94 (Y): H 7.343 7.343 7.739 -0.396 RESID 95 (E): N 120.194 120.194 116.506 3.688 RESID 95 (E): HA 4.161 4.161 4.200 -0.039 RESID 95 (E): C 176.704 176.704 175.832 0.872 RESID 95 (E): CA 57.795 57.795 56.488 1.307 RESID 95 (E): CB 30.121 30.121 31.278 -1.157 RESID 95 (E): H 7.707 7.707 8.462 -0.755 RESID 96 (N): N 118.074 118.074 113.713 4.361 RESID 96 (N): HA 4.580 4.580 4.772 -0.192 RESID 96 (N): C 176.061 176.061 174.586 1.475 RESID 96 (N): CA 54.092 54.092 53.488 0.604 RESID 96 (N): CB 38.864 38.864 40.144 -1.280 RESID 96 (N): H 8.195 8.195 7.992 0.203 RESID 97 (L): N 120.760 120.760 118.431 2.329 RESID 97 (L): HA 4.142 4.142 3.735 0.407 RESID 97 (L): C 177.094 177.094 174.911 2.183 RESID 97 (L): CA 55.429 55.429 55.408 0.021 RESID 97 (L): CB 42.562 42.562 40.483 2.079 RESID 97 (L): H 7.912 7.912 8.109 -0.197 RESID 98 (Y): N 118.892 118.892 110.905 7.987 RESID 98 (Y): HA 4.520 4.520 4.200 0.320 RESID 98 (Y): C 175.296 175.296 175.140 0.156 RESID 98 (Y): CA 57.640 57.640 58.736 -1.097 RESID 98 (Y): CB 38.660 38.660 35.842 2.818 RESID 98 (Y): H 7.898 7.898 7.400 0.498 RESID 99 (F): N 121.225 121.225 119.292 1.933 RESID 99 (F): HA 4.478 4.478 4.740 -0.262 RESID 99 (F): C 174.558 174.558 175.316 -0.758 RESID 99 (F): CA 58.151 58.151 56.813 1.338 RESID 99 (F): CB 39.561 39.561 40.143 -0.582 RESID 99 (F): H 7.931 7.931 7.879 0.052 N HA C CA CB H RESID 2 (K): -2.166 -0.165 0.996 -0.618 -0.409 0.495 RESID 3 (V): 1.105 -0.200 0.948 1.020 -1.428 0.447 RESID 4 (T): 0.894 -0.404 -1.435 0.416 0.547 0.422 RESID 5 (L): -0.471 0.319 -1.261 -1.893 -1.690 0.203 RESID 6 (K): -1.577 0.236 0.456 1.145 -0.989 0.345 RESID 7 (T): 1.597 0.422 ----- 1.492 -0.429 -0.095 RESID 8 (P): ----- -0.023 0.567 0.344 0.088 ----- RESID 9 (S): -2.584 0.104 -1.142 -1.553 -1.825 -0.051 RESID 10 (G): -0.070 ----- 2.180 -0.726 ----- -0.243 RESID 11 (D): 3.678 0.557 0.807 -0.195 -0.861 0.355 RESID 12 (K): 1.287 0.036 0.109 -0.761 -0.365 0.377 RESID 13 (T): 0.569 0.246 -0.404 -0.188 0.599 0.552 RESID 14 (I): 1.157 0.116 0.179 0.003 -0.315 0.248 RESID 15 (E): -0.726 -0.148 0.155 -0.115 0.620 -0.010 RESID 16 (C): 1.316 0.121 ----- 0.069 1.465 0.769 RESID 17 (P): ----- 0.213 -0.778 -0.446 0.889 ----- RESID 18 (A): -0.243 0.067 0.614 0.558 0.700 0.185 RESID 19 (D): 1.624 0.041 0.095 -0.589 -2.050 0.206 RESID 20 (T): 0.115 0.130 -1.825 0.374 1.419 0.517 RESID 21 (Y): -0.543 -0.174 -5.396 -0.619 0.895 0.377 RESID 22 (I): -3.422 -0.029 -0.796 -0.065 0.611 -0.091 RESID 23 (L): -1.809 -0.097 -1.692 -0.120 1.859 -0.362 RESID 24 (D): -3.785 -0.024 0.846 -0.306 -0.835 -1.767 RESID 25 (A): 1.136 0.150 1.230 0.297 0.881 0.503 RESID 26 (A): -0.554 0.006 -0.226 -0.016 0.125 0.191 RESID 27 (E): 1.810 0.051 -8.936 1.396 0.215 0.173 RESID 28 (E): 1.867 0.045 -0.322 0.570 -0.166 0.485 RESID 29 (A): 1.412 0.323 0.099 -1.257 -0.644 -0.591 RESID 30 (G): 2.863 ----- 0.108 0.880 ----- 0.434 RESID 31 (L): 0.426 -0.088 -1.643 0.738 0.466 0.387 RESID 32 (D): -2.556 0.242 0.037 -0.393 1.134 -0.330 RESID 33 (L): 3.092 -0.004 ----- -0.216 -1.278 0.476 RESID 34 (P): ----- -0.073 ----- -0.147 0.114 ----- RESID 46 (A): ----- 0.293 0.397 2.062 -1.093 ----- RESID 47 (G): 0.102 ----- 6.376 -0.860 ----- 1.266 RESID 48 (K): 0.322 0.077 0.179 0.414 0.755 0.160 RESID 49 (V): 0.534 0.052 -0.787 -0.087 1.572 0.512 RESID 50 (A): -28.585 0.009 0.018 -0.825 -0.128 0.389 RESID 51 (A): 0.390 -0.109 -0.166 1.293 1.463 -0.334 RESID 52 (G): 1.287 ----- -1.811 -1.312 ----- 0.003 RESID 53 (T): -4.984 0.127 0.451 -0.495 0.245 -0.074 RESID 54 (V): -5.087 0.208 0.696 -0.767 0.504 0.113 RESID 55 (D): 0.437 0.236 0.803 -0.090 2.368 0.837 RESID 56 (Q): -0.140 0.731 0.684 -1.516 0.362 1.211 RESID 57 (S): 0.213 0.089 0.040 1.021 -0.019 0.189 RESID 58 (D): 0.356 0.053 0.757 2.362 1.363 0.242 RESID 59 (Q): 1.884 0.174 -1.290 -2.182 -0.313 0.670 RESID 60 (S): -0.101 0.084 -1.119 -0.641 0.391 0.300 RESID 61 (F): 4.341 -0.475 1.431 4.044 3.863 -0.241 RESID 62 (L): -1.384 -0.087 2.047 -0.325 -0.486 3.308 RESID 63 (D): -3.440 -0.063 -0.025 -1.451 -2.289 0.323 RESID 64 (D): -2.857 -0.035 1.542 0.679 0.062 -0.504 RESID 65 (A): 3.299 0.163 1.156 -0.563 -0.480 0.227 RESID 66 (Q): 2.262 0.330 2.245 0.323 0.566 1.340 RESID 67 (M): -1.502 -0.052 2.766 2.100 1.112 0.740 RESID 68 (G): 4.919 ----- -1.012 0.315 ----- 0.299 RESID 69 (N): -0.853 0.288 -0.225 0.360 0.967 -0.438 RESID 70 (G): -0.013 ----- 0.607 0.419 ----- 0.752 RESID 71 (F): -0.355 0.193 1.808 5.160 -1.767 -0.152 RESID 72 (V): -2.094 0.286 ----- -2.366 -2.545 -0.069 RESID 76 (V): ----- -1.323 -0.756 -2.052 -0.383 ----- RESID 77 (A): -0.807 -0.164 0.628 -1.458 -0.017 -1.126 RESID 78 (Y): 4.207 0.303 ----- 0.132 -0.129 1.502 RESID 79 (P): ----- -0.012 -0.639 0.730 -1.067 ----- RESID 80 (T): -3.216 0.170 -2.172 -2.067 -0.769 0.426 RESID 81 (S): -1.600 -0.489 0.846 0.861 0.521 0.416 RESID 82 (D): 0.901 0.372 2.949 2.170 -1.709 0.101 RESID 83 (C): 0.738 0.253 -0.711 0.173 0.126 0.080 RESID 84 (T): 0.214 0.522 0.401 -1.621 0.317 0.648 RESID 85 (I): 1.107 0.021 -0.683 -0.387 2.012 0.383 RESID 86 (Q): -0.249 0.576 -1.043 -2.554 -0.905 0.390 RESID 87 (T): -1.304 0.103 -0.473 -1.569 -0.485 -0.659 RESID 88 (H): -3.166 -0.085 2.646 1.882 -1.888 0.819 RESID 89 (Q): -5.502 0.216 -1.398 -0.576 2.666 -0.196 RESID 90 (E): 1.740 -0.362 -0.806 2.029 0.686 0.670 RESID 91 (E): -5.551 -0.023 0.874 1.106 -0.537 0.241 RESID 92 (A): 0.514 0.363 0.439 -0.352 -0.763 -0.349 RESID 93 (L): 3.211 -0.742 -0.551 -0.215 -0.442 0.475 RESID 94 (Y): -1.691 -0.130 0.369 -1.639 -1.281 -0.396 RESID 95 (E): 3.688 -0.039 0.872 1.307 -1.157 -0.755 RESID 96 (N): 4.361 -0.192 1.475 0.604 -1.280 0.203 RESID 97 (L): 2.329 0.407 2.183 0.021 2.079 -0.197 RESID 98 (Y): 7.987 0.320 0.156 -1.097 2.818 0.498 RESID 99 (F): 1.933 -0.262 -0.758 1.338 -0.582 0.052 DATA CS_STAT_INFO N RMS: 4.056 ppm Count: 79 Average Difference: 0.176 +/- 4.078 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 91 Average Difference: -0.082 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.781 ppm Count: 79 Average Difference: -0.051 +/- 1.792 ppm DATA CS_STAT_INFO CA RMS: 1.309 ppm Count: 85 Average Difference: -0.038 +/- 1.317 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 79 Average Difference: -0.033 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.664 ppm Count: 79 Average Difference: -0.235 +/- 0.625 ppm