For BMRB entry 18808: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 110.073 8.208 RESID 3 (T): HA 4.220 4.220 4.676 -0.456 RESID 3 (T): CA 61.481 61.481 62.227 -0.746 RESID 3 (T): CB 69.427 69.427 69.683 -0.256 RESID 3 (T): H 8.283 8.283 8.378 -0.095 RESID 4 (G): N 111.418 111.418 110.440 0.978 RESID 4 (G): CA 44.811 44.811 44.442 0.369 RESID 4 (G): H 8.445 8.445 8.059 0.386 RESID 5 (A): N 123.764 123.764 121.775 1.989 RESID 5 (A): HA 4.324 4.324 4.575 -0.251 RESID 5 (A): CA 52.237 52.237 51.686 0.551 RESID 5 (A): CB 18.688 18.688 20.811 -2.123 RESID 5 (A): H 8.229 8.229 8.194 0.035 RESID 6 (N): N 117.534 117.534 120.828 -3.294 RESID 6 (N): HA 4.672 4.672 4.724 -0.052 RESID 6 (N): CA 52.760 52.760 53.004 -0.244 RESID 6 (N): CB 38.294 38.294 38.680 -0.386 RESID 6 (N): H 8.426 8.426 8.910 -0.484 RESID 7 (A): N 124.230 124.230 121.076 3.154 RESID 7 (A): HA 4.375 4.375 4.095 0.280 RESID 7 (A): CA 52.033 52.033 53.435 -1.402 RESID 7 (A): CB 18.611 18.611 17.076 1.535 RESID 7 (A): H 8.171 8.171 8.573 -0.402 RESID 8 (T): N 116.291 116.291 113.006 3.285 RESID 8 (T): HA 4.613 4.613 4.565 0.048 RESID 8 (T): CA 59.445 59.445 59.507 -0.062 RESID 8 (T): CB 69.200 69.200 70.034 -0.834 RESID 8 (T): H 8.211 8.211 8.107 0.104 RESID 9 (P): CA 62.885 62.885 62.709 0.176 RESID 9 (P): CB 31.241 31.241 32.145 -0.905 RESID 10 (L): N 121.874 121.874 125.186 -3.312 RESID 10 (L): HA 4.257 4.257 4.177 0.080 RESID 10 (L): CA 54.751 54.751 55.403 -0.652 RESID 10 (L): H 8.245 8.245 8.288 -0.043 RESID 11 (D): N 120.266 120.266 124.055 -3.789 RESID 11 (D): CA 53.652 53.652 53.857 -0.205 RESID 11 (D): CB 40.760 40.760 42.218 -1.458 RESID 11 (D): H 8.091 8.091 8.185 -0.094 RESID 12 (F): N 121.243 121.243 123.410 -2.167 RESID 12 (F): CA 55.502 55.502 56.077 -0.575 RESID 12 (F): CB 38.370 38.370 39.539 -1.169 RESID 12 (F): H 8.058 8.058 8.276 -0.218 RESID 13 (P): CA 63.035 63.035 63.386 -0.351 RESID 13 (P): CB 31.024 31.024 32.000 -0.976 RESID 14 (S): N 115.993 115.993 118.944 -2.951 RESID 14 (S): CA 58.010 58.010 57.248 0.762 RESID 14 (S): CB 63.227 63.227 64.299 -1.071 RESID 14 (S): H 8.301 8.301 8.278 0.023 RESID 15 (K): N 123.610 123.610 120.662 2.948 RESID 15 (K): CA 55.871 55.871 57.409 -1.538 RESID 15 (K): CB 32.035 32.035 30.924 1.111 RESID 15 (K): H 8.319 8.319 8.580 -0.261 RESID 18 (K): CB 32.178 32.178 33.833 -1.655 RESID 19 (R): N 121.722 121.722 121.919 -0.197 RESID 19 (R): CA 55.272 55.272 55.472 -0.200 RESID 19 (R): CB 30.231 30.231 31.691 -1.460 RESID 19 (R): H 8.327 8.327 8.120 0.207 RESID 20 (S): N 116.915 116.915 120.234 -3.319 RESID 20 (S): CA 56.632 56.632 58.662 -2.030 RESID 20 (S): CB 63.767 63.767 63.775 -0.008 RESID 20 (S): H 8.455 8.455 8.602 -0.147 RESID 21 (R): N 128.321 128.321 123.268 5.053 RESID 21 (R): CA 56.363 56.363 56.249 0.114 RESID 21 (R): CB 27.800 27.800 30.431 -2.631 RESID 21 (R): H 10.106 10.106 8.793 1.313 RESID 22 (W): N 122.075 122.075 120.658 1.417 RESID 22 (W): CA 57.297 57.297 56.752 0.545 RESID 22 (W): CB 28.494 28.494 28.721 -0.227 RESID 22 (W): H 8.077 8.077 7.773 0.304 RESID 23 (N): N 122.985 122.985 119.448 3.537 RESID 23 (N): CA 53.861 53.861 53.461 0.400 RESID 23 (N): CB 38.205 38.205 39.502 -1.297 RESID 23 (N): H 8.817 8.817 8.307 0.510 RESID 24 (Q): N 122.244 122.244 115.992 6.252 RESID 24 (Q): CA 55.338 55.338 55.969 -0.631 RESID 24 (Q): CB 28.621 28.621 29.671 -1.050 RESID 24 (Q): H 8.795 8.795 8.463 0.332 RESID 25 (D): N 122.220 122.220 122.463 -0.243 RESID 25 (D): CA 53.994 53.994 54.024 -0.030 RESID 25 (D): CB 40.463 40.463 42.095 -1.632 RESID 25 (D): H 8.612 8.612 8.122 0.490 RESID 26 (T): N 114.228 114.228 116.708 -2.480 RESID 26 (T): CA 61.524 61.524 60.618 0.906 RESID 26 (T): CB 69.198 69.198 70.639 -1.441 RESID 26 (T): H 8.158 8.158 8.200 -0.042 RESID 27 (M): N 121.829 121.829 117.743 4.086 RESID 27 (M): CA 55.546 55.546 57.330 -1.784 RESID 27 (M): CB 31.644 31.644 32.325 -0.681 RESID 27 (M): H 8.438 8.438 8.751 -0.313 RESID 30 (K): CA 55.776 55.776 57.873 -2.097 RESID 30 (K): CB 32.174 32.174 32.233 -0.059 RESID 31 (T): N 116.696 116.696 116.739 -0.043 RESID 31 (T): CA 61.760 61.760 62.539 -0.779 RESID 31 (T): CB 69.262 69.262 70.040 -0.778 RESID 31 (T): H 8.214 8.214 8.649 -0.435 RESID 32 (V): N 124.581 124.581 125.878 -1.297 RESID 32 (V): CA 61.964 61.964 62.705 -0.741 RESID 32 (V): H 8.262 8.262 7.700 0.562 RESID 33 (I): N 128.095 128.095 126.721 1.374 RESID 33 (I): CA 57.573 57.573 57.464 0.109 RESID 33 (I): H 8.606 8.606 8.000 0.606 RESID 34 (P): CA 63.255 63.255 62.696 0.559 RESID 34 (P): CB 31.086 31.086 31.787 -0.701 RESID 35 (G): N 110.169 110.169 112.928 -2.759 RESID 35 (G): CA 44.668 44.668 45.218 -0.550 RESID 35 (G): H 8.468 8.468 8.566 -0.098 RESID 36 (M): N 121.185 121.185 122.372 -1.187 RESID 36 (M): HA 4.833 4.833 4.854 -0.021 RESID 36 (M): CA 52.739 52.739 52.747 -0.008 RESID 36 (M): CB 32.162 32.162 34.159 -1.997 RESID 36 (M): H 8.235 8.235 8.070 0.165 RESID 38 (T): N 113.487 113.487 112.296 1.191 RESID 38 (T): H 8.286 8.286 8.116 0.170 RESID 39 (V): CA 61.780 61.780 62.520 -0.740 RESID 40 (I): N 127.358 127.358 126.134 1.224 RESID 40 (I): CB 36.993 36.993 39.098 -2.105 RESID 40 (I): H 8.254 8.254 8.142 0.112 RESID 42 (P): CA 62.198 62.198 62.906 -0.708 RESID 42 (P): CB 31.440 31.440 30.945 0.495 RESID 43 (G): N 107.143 107.143 112.573 -5.430 RESID 43 (G): CA 45.443 45.443 45.108 0.336 RESID 43 (G): H 8.405 8.405 8.541 -0.136 RESID 44 (L): N 120.813 120.813 120.092 0.721 RESID 44 (L): CA 54.142 54.142 53.559 0.582 RESID 44 (L): H 8.148 8.148 7.846 0.302 RESID 45 (T): N 113.080 113.080 111.847 1.233 RESID 45 (T): CA 60.668 60.668 60.188 0.480 RESID 45 (T): CB 70.540 70.540 71.747 -1.207 RESID 45 (T): H 8.571 8.571 7.959 0.612 RESID 46 (R): N 120.920 120.920 122.233 -1.313 RESID 46 (R): CA 59.422 59.422 58.902 0.520 RESID 46 (R): CB 28.617 28.617 29.621 -1.004 RESID 46 (R): H 8.814 8.814 9.016 -0.202 RESID 47 (E): N 119.131 119.131 119.395 -0.264 RESID 47 (E): CA 59.797 59.797 59.608 0.188 RESID 47 (E): CB 28.200 28.200 28.704 -0.504 RESID 47 (E): H 8.836 8.836 8.585 0.251 RESID 48 (Q): N 119.702 119.702 119.537 0.165 RESID 48 (Q): CA 57.803 57.803 58.647 -0.843 RESID 48 (Q): CB 28.555 28.555 28.432 0.123 RESID 48 (Q): H 7.758 7.758 7.732 0.026 RESID 49 (E): N 122.252 122.252 120.199 2.053 RESID 49 (E): CA 59.663 59.663 59.732 -0.069 RESID 49 (E): CB 28.792 28.792 29.566 -0.774 RESID 49 (E): H 8.885 8.885 8.530 0.355 RESID 50 (R): N 118.823 118.823 118.700 0.123 RESID 50 (R): CA 57.785 57.785 58.142 -0.356 RESID 50 (R): CB 27.889 27.889 29.445 -1.556 RESID 50 (R): H 7.925 7.925 7.602 0.323 RESID 51 (A): N 119.205 119.205 123.092 -3.887 RESID 51 (A): CA 54.557 54.557 55.028 -0.471 RESID 51 (A): CB 17.465 17.465 18.232 -0.767 RESID 51 (A): H 7.978 7.978 8.031 -0.053 RESID 52 (Y): N 119.802 119.802 120.120 -0.318 RESID 52 (Y): CA 61.401 61.401 61.623 -0.222 RESID 52 (Y): H 7.976 7.976 8.100 -0.124 RESID 53 (I): N 118.566 118.566 119.015 -0.449 RESID 53 (I): CA 63.981 63.981 65.483 -1.502 RESID 53 (I): CB 37.334 37.334 38.169 -0.834 RESID 53 (I): H 7.934 7.934 8.074 -0.140 RESID 54 (V): N 121.327 121.327 117.946 3.381 RESID 54 (V): HA 3.531 3.531 3.881 -0.350 RESID 54 (V): CA 66.363 66.363 65.317 1.046 RESID 54 (V): H 8.563 8.563 8.539 0.024 RESID 55 (Q): N 119.475 119.475 120.412 -0.937 RESID 55 (Q): CA 59.584 59.584 58.977 0.606 RESID 55 (Q): CB 27.312 27.312 28.605 -1.293 RESID 55 (Q): H 8.207 8.207 8.038 0.169 RESID 56 (L): N 120.914 120.914 120.209 0.705 RESID 56 (L): H 7.780 7.780 7.349 0.431 RESID 57 (Q): N 122.652 122.652 118.478 4.174 RESID 57 (Q): CA 58.722 58.722 58.945 -0.223 RESID 57 (Q): H 8.363 8.363 7.708 0.655 RESID 58 (I): N 120.955 120.955 120.842 0.113 RESID 58 (I): CA 66.631 66.631 65.974 0.657 RESID 58 (I): H 8.876 8.876 8.625 0.251 RESID 59 (E): N 122.355 122.355 119.421 2.934 RESID 59 (E): CA 59.308 59.308 59.563 -0.255 RESID 59 (E): CB 29.193 29.193 29.071 0.122 RESID 59 (E): H 8.365 8.365 8.423 -0.058 RESID 61 (L): CA 57.885 57.885 58.196 -0.311 RESID 62 (T): N 115.812 115.812 115.140 0.672 RESID 62 (T): HA 3.804 3.804 3.871 -0.067 RESID 62 (T): CA 67.067 67.067 67.032 0.035 RESID 62 (T): CB 68.378 68.378 68.523 -0.145 RESID 62 (T): H 8.417 8.417 8.309 0.108 RESID 65 (L): N 118.411 118.411 115.364 3.047 RESID 65 (L): CA 56.765 56.765 57.368 -0.603 RESID 65 (L): H 8.196 8.196 7.670 0.526 RESID 66 (R): N 119.024 119.024 117.924 1.100 RESID 66 (R): CA 57.751 57.751 58.456 -0.705 RESID 66 (R): CB 29.682 29.682 30.559 -0.877 RESID 66 (R): H 8.199 8.199 8.097 0.102 RESID 67 (T): N 109.711 109.711 109.620 0.091 RESID 67 (T): HA 4.357 4.357 4.454 -0.097 RESID 67 (T): CA 62.199 62.199 62.183 0.016 RESID 67 (T): CB 70.266 70.266 70.304 -0.038 RESID 67 (T): H 7.993 7.993 8.109 -0.116 RESID 68 (G): N 110.782 110.782 110.917 -0.135 RESID 68 (G): CA 45.519 45.519 45.079 0.440 RESID 68 (G): H 8.065 8.065 7.924 0.141 RESID 69 (D): N 121.620 121.620 119.977 1.643 RESID 69 (D): CA 53.196 53.196 53.859 -0.663 RESID 69 (D): CB 39.719 39.719 40.892 -1.173 RESID 69 (D): H 8.096 8.096 7.834 0.262 RESID 70 (L): N 120.862 120.862 127.112 -6.250 RESID 70 (L): CA 54.820 54.820 54.951 -0.131 RESID 70 (L): H 8.023 8.023 7.703 0.320 RESID 71 (G): N 108.143 108.143 108.757 -0.614 RESID 71 (G): CA 45.026 45.026 45.953 -0.927 RESID 71 (G): H 8.433 8.433 7.630 0.803 RESID 72 (I): N 121.288 121.288 120.975 0.313 RESID 72 (I): CA 58.132 58.132 58.230 -0.098 RESID 72 (I): CB 37.749 37.749 38.024 -0.275 RESID 72 (I): H 7.863 7.863 7.716 0.147 RESID 73 (P): HA 4.665 4.665 4.584 0.081 RESID 73 (P): CA 61.094 61.094 61.634 -0.540 RESID 74 (P): CA 62.599 62.599 64.400 -1.801 RESID 74 (P): CB 31.140 31.140 32.255 -1.115 RESID 75 (N): N 119.457 119.457 116.657 2.800 RESID 75 (N): HA 4.972 4.972 5.063 -0.091 RESID 75 (N): CA 50.708 50.708 51.169 -0.461 RESID 75 (N): CB 38.220 38.220 39.264 -1.044 RESID 75 (N): H 8.476 8.476 8.124 0.352 RESID 76 (P): HA 4.331 4.331 4.231 0.100 RESID 76 (P): CA 63.643 63.643 64.148 -0.505 RESID 76 (P): CB 31.191 31.191 32.219 -1.028 RESID 77 (E): N 118.567 118.567 120.864 -2.297 RESID 77 (E): HA 4.223 4.223 4.434 -0.211 RESID 77 (E): CA 56.457 56.457 55.323 1.134 RESID 77 (E): CB 28.811 28.811 29.742 -0.931 RESID 77 (E): H 8.491 8.491 8.332 0.159 RESID 78 (D): N 120.557 120.557 124.514 -3.957 RESID 78 (D): CA 54.073 54.073 54.615 -0.542 RESID 78 (D): CB 40.455 40.455 41.789 -1.334 RESID 78 (D): H 8.015 8.015 8.573 -0.558 RESID 79 (R): N 121.090 121.090 122.129 -1.039 RESID 79 (R): CA 55.406 55.406 55.664 -0.258 RESID 79 (R): CB 29.636 29.636 30.867 -1.231 RESID 79 (R): H 8.120 8.120 8.366 -0.246 RESID 80 (S): N 118.342 118.342 115.760 2.582 RESID 80 (S): HA 4.704 4.704 4.563 0.141 RESID 80 (S): CA 56.232 56.232 56.954 -0.722 RESID 80 (S): CB 62.761 62.761 63.403 -0.642 RESID 80 (S): H 8.337 8.337 8.239 0.098 RESID 81 (P): CA 62.870 62.870 63.352 -0.482 RESID 81 (P): CB 31.134 31.134 32.162 -1.028 RESID 82 (S): N 117.424 117.424 118.571 -1.147 RESID 82 (S): HA 4.726 4.726 4.757 -0.031 RESID 82 (S): CA 55.808 55.808 55.898 -0.090 RESID 82 (S): CB 62.903 62.903 64.362 -1.459 RESID 82 (S): H 8.358 8.358 8.119 0.239 RESID 83 (P): CA 62.778 62.778 62.534 0.244 RESID 84 (E): N 122.184 122.184 119.924 2.260 RESID 84 (E): HA 4.539 4.539 4.482 0.057 RESID 84 (E): CA 53.934 53.934 54.749 -0.815 RESID 84 (E): CB 28.861 28.861 29.077 -0.216 RESID 84 (E): H 8.295 8.295 8.485 -0.190 RESID 85 (P): CA 62.675 62.675 63.578 -0.902 RESID 85 (P): CB 31.123 31.123 31.932 -0.809 RESID 86 (I): N 120.522 120.522 119.642 0.880 RESID 86 (I): CA 60.553 60.553 60.481 0.072 RESID 86 (I): CB 38.305 38.305 38.792 -0.487 RESID 86 (I): H 8.052 8.052 7.492 0.560 RESID 87 (Y): N 123.178 123.178 130.289 -7.111 RESID 87 (Y): HA 4.905 4.905 4.540 0.364 RESID 87 (Y): CA 56.744 56.744 58.368 -1.625 RESID 87 (Y): CB 39.324 39.324 38.843 0.481 RESID 87 (Y): H 8.272 8.272 8.534 -0.262 RESID 88 (N): N 120.123 120.123 125.317 -5.194 RESID 88 (N): HA 4.801 4.801 4.627 0.174 RESID 88 (N): CA 51.734 51.734 52.493 -0.759 RESID 88 (N): CB 38.209 38.209 40.766 -2.557 RESID 88 (N): H 8.466 8.466 8.457 0.009 RESID 89 (S): N 115.872 115.872 117.804 -1.932 RESID 89 (S): HA 4.276 4.276 4.058 0.218 RESID 89 (S): CA 59.589 59.589 59.611 -0.022 RESID 89 (S): CB 62.695 62.695 63.604 -0.909 RESID 89 (S): H 8.460 8.460 8.208 0.252 RESID 90 (E): CA 56.320 56.320 55.586 0.734 RESID 90 (E): CB 29.074 29.074 31.247 -2.173 RESID 91 (G): N 108.520 108.520 108.672 -0.152 RESID 91 (G): CA 45.175 45.175 44.575 0.600 RESID 91 (G): H 8.245 8.245 8.260 -0.015 RESID 92 (K): N 120.880 120.880 120.037 0.843 RESID 92 (K): CA 55.393 55.393 55.011 0.382 RESID 92 (K): CB 32.047 32.047 33.450 -1.403 RESID 92 (K): H 8.022 8.022 8.340 -0.318 RESID 93 (R): N 123.484 123.484 121.980 1.504 RESID 93 (R): HA 4.230 4.230 4.291 -0.061 RESID 93 (R): CA 55.894 55.894 57.513 -1.619 RESID 93 (R): CB 30.480 30.480 29.940 0.540 RESID 93 (R): H 8.476 8.476 8.636 -0.160 RESID 94 (L): N 124.336 124.336 117.755 6.581 RESID 94 (L): HA 4.323 4.323 4.304 0.019 RESID 94 (L): CA 54.606 54.606 55.304 -0.698 RESID 94 (L): H 8.391 8.391 7.822 0.569 RESID 95 (N): N 119.662 119.662 116.550 3.112 RESID 95 (N): HA 4.793 4.793 4.845 -0.052 RESID 95 (N): CA 52.490 52.490 52.986 -0.496 RESID 95 (N): CB 38.070 38.070 39.900 -1.830 RESID 95 (N): H 8.533 8.533 7.703 0.830 RESID 96 (T): N 114.180 114.180 118.676 -4.496 RESID 96 (T): CA 62.469 62.469 63.600 -1.131 RESID 96 (T): H 8.128 8.128 8.465 -0.337 RESID 97 (R): N 122.577 122.577 122.956 -0.379 RESID 97 (R): CA 58.053 58.053 59.535 -1.482 RESID 97 (R): H 8.626 8.626 8.691 -0.065 RESID 98 (E): N 121.594 121.594 121.342 0.252 RESID 98 (E): CA 58.320 58.320 59.810 -1.490 RESID 98 (E): H 8.607 8.607 8.566 0.041 RESID 100 (R): CA 58.113 58.113 59.979 -1.866 RESID 101 (T): N 115.806 115.806 116.197 -0.391 RESID 101 (T): HA 3.987 3.987 4.041 -0.054 RESID 101 (T): CA 64.627 64.627 66.436 -1.809 RESID 101 (T): H 8.091 8.091 7.944 0.147 RESID 102 (R): N 122.017 122.017 120.893 1.124 RESID 102 (R): CA 60.055 60.055 59.904 0.151 RESID 102 (R): H 8.430 8.430 8.418 0.012 RESID 103 (K): N 117.689 117.689 119.771 -2.082 RESID 103 (K): CA 58.573 58.573 58.219 0.354 RESID 103 (K): H 7.975 7.975 8.267 -0.292 RESID 104 (K): N 119.765 119.765 119.845 -0.080 RESID 104 (K): CA 58.500 58.500 58.693 -0.193 RESID 104 (K): CB 31.083 31.083 31.773 -0.689 RESID 104 (K): H 7.674 7.674 7.566 0.108 RESID 105 (L): N 120.812 120.812 118.955 1.857 RESID 105 (L): CA 57.813 57.813 58.120 -0.307 RESID 105 (L): H 8.120 8.120 7.911 0.209 RESID 106 (E): N 118.877 118.877 118.888 -0.011 RESID 106 (E): CA 59.150 59.150 59.752 -0.602 RESID 106 (E): CB 29.012 29.012 29.228 -0.216 RESID 106 (E): H 8.707 8.707 8.018 0.689 RESID 107 (E): N 122.176 122.176 118.952 3.224 RESID 107 (E): H 8.357 8.357 8.230 0.127 RESID 108 (E): N 121.565 121.565 119.696 1.869 RESID 108 (E): H 8.322 8.322 8.028 0.294 RESID 109 (R): N 118.431 118.431 119.884 -1.453 RESID 109 (R): H 8.613 8.613 8.218 0.395 RESID 110 (H): N 119.577 119.577 118.364 1.213 RESID 110 (H): CA 60.031 60.031 59.123 0.908 RESID 110 (H): H 8.541 8.541 8.582 -0.041 RESID 111 (N): N 119.551 119.551 118.433 1.118 RESID 111 (N): CB 36.981 36.981 38.311 -1.330 RESID 111 (N): H 8.401 8.401 8.161 0.240 RESID 112 (L): N 121.995 121.995 119.932 2.063 RESID 112 (L): CA 57.434 57.434 57.686 -0.252 RESID 112 (L): H 8.088 8.088 7.575 0.513 RESID 113 (I): N 121.510 121.510 120.866 0.644 RESID 113 (I): CA 65.489 65.489 64.681 0.808 RESID 113 (I): H 8.527 8.527 8.588 -0.061 RESID 114 (T): N 115.127 115.127 115.421 -0.294 RESID 114 (T): HA 3.748 3.748 4.005 -0.257 RESID 114 (T): CA 66.173 66.173 67.192 -1.019 RESID 114 (T): CB 68.210 68.210 68.068 0.142 RESID 114 (T): H 8.102 8.102 8.392 -0.290 RESID 115 (E): N 123.316 123.316 122.220 1.096 RESID 115 (E): CA 58.663 58.663 59.249 -0.586 RESID 115 (E): CB 28.390 28.390 29.434 -1.044 RESID 115 (E): H 7.473 7.473 7.511 -0.038 RESID 116 (M): N 119.934 119.934 119.902 0.032 RESID 116 (M): CA 56.561 56.561 59.236 -2.675 RESID 116 (M): H 8.442 8.442 8.526 -0.084 RESID 117 (V): N 117.688 117.688 119.892 -2.204 RESID 117 (V): HA 3.946 3.946 4.222 -0.276 RESID 117 (V): CA 61.989 61.989 66.191 -4.202 RESID 117 (V): H 8.332 8.332 8.655 -0.323 RESID 118 (A): N 120.568 120.568 121.938 -1.370 RESID 118 (A): HA 4.173 4.173 4.156 0.017 RESID 118 (A): CA 53.531 53.531 54.880 -1.349 RESID 118 (A): CB 17.606 17.606 18.667 -1.061 RESID 118 (A): H 7.143 7.143 7.516 -0.373 RESID 119 (L): N 118.032 118.032 118.201 -0.169 RESID 119 (L): CA 56.245 56.245 56.528 -0.283 RESID 119 (L): H 7.585 7.585 8.093 -0.508 RESID 120 (N): N 115.407 115.407 115.607 -0.200 RESID 120 (N): HA 5.065 5.065 5.148 -0.083 RESID 120 (N): CA 49.613 49.613 50.075 -0.462 RESID 120 (N): CB 38.651 38.651 39.919 -1.268 RESID 120 (N): H 8.512 8.512 8.150 0.362 RESID 121 (P): HA 4.711 4.711 4.586 0.125 RESID 121 (P): CA 63.796 63.796 64.618 -0.822 RESID 121 (P): CB 31.383 31.383 32.358 -0.975 RESID 122 (D): N 115.768 115.768 117.523 -1.755 RESID 122 (D): CA 53.863 53.863 53.743 0.119 RESID 122 (D): CB 40.647 40.647 41.578 -0.931 RESID 122 (D): H 7.676 7.676 8.015 -0.339 RESID 123 (F): N 122.733 122.733 121.683 1.050 RESID 123 (F): HA 4.181 4.181 4.408 -0.227 RESID 123 (F): CA 58.501 58.501 58.780 -0.279 RESID 123 (F): CB 38.660 38.660 39.664 -1.004 RESID 123 (F): H 7.989 7.989 7.464 0.525 RESID 124 (K): N 129.392 129.392 128.632 0.760 RESID 124 (K): HA 4.592 4.592 4.416 0.176 RESID 124 (K): CA 51.210 51.210 52.006 -0.796 RESID 124 (K): CB 31.495 31.495 31.923 -0.428 RESID 124 (K): H 7.686 7.686 8.327 -0.641 RESID 125 (P): HA 4.139 4.139 4.206 -0.067 RESID 125 (P): CA 60.556 60.556 61.318 -0.762 RESID 126 (P): HA 4.771 4.771 4.348 0.423 RESID 126 (P): CA 62.246 62.246 62.986 -0.740 RESID 126 (P): CB 31.352 31.352 32.250 -0.898 RESID 127 (A): N 123.830 123.830 123.680 0.150 RESID 127 (A): HA 4.105 4.105 4.109 -0.004 RESID 127 (A): CA 54.149 54.149 54.273 -0.124 RESID 127 (A): CB 18.076 18.076 18.883 -0.807 RESID 127 (A): H 8.691 8.691 8.512 0.179 RESID 128 (D): N 112.954 112.954 116.170 -3.216 RESID 128 (D): CA 53.203 53.203 54.866 -1.663 RESID 128 (D): CB 39.728 39.728 40.821 -1.093 RESID 128 (D): H 8.403 8.403 8.302 0.101 RESID 129 (Y): N 121.200 121.200 122.408 -1.208 RESID 129 (Y): CA 57.918 57.918 59.030 -1.112 RESID 129 (Y): CB 38.075 38.075 38.641 -0.566 RESID 129 (Y): H 7.650 7.650 7.433 0.217 RESID 130 (K): N 129.878 129.878 128.358 1.520 RESID 130 (K): HA 4.361 4.361 4.438 -0.077 RESID 130 (K): CA 52.063 52.063 52.478 -0.415 RESID 130 (K): CB 32.565 32.565 32.465 0.100 RESID 130 (K): H 7.784 7.784 7.828 -0.044 RESID 132 (P): CA 62.394 62.394 62.936 -0.542 RESID 132 (P): CB 29.945 29.945 31.845 -1.900 RESID 133 (A): N 124.238 124.238 122.598 1.640 RESID 133 (A): HA 4.293 4.293 4.180 0.113 RESID 133 (A): CA 52.004 52.004 53.189 -1.185 RESID 133 (A): CB 18.521 18.521 17.589 0.932 RESID 133 (A): H 8.375 8.375 8.774 -0.399 N HA C CA CB H RESID 4 (G): 0.978 ----- ----- 0.369 ----- 0.386 RESID 5 (A): 1.989 -0.251 ----- 0.551 -2.123 0.035 RESID 6 (N): -3.294 -0.052 ----- -0.244 -0.386 -0.484 RESID 7 (A): 3.154 0.280 ----- -1.402 1.535 -0.402 RESID 8 (T): 3.285 0.048 ----- -0.062 -0.834 0.104 RESID 9 (P): ----- ----- ----- 0.176 -0.905 ----- RESID 10 (L): -3.312 0.080 ----- -0.652 ----- -0.043 RESID 11 (D): -3.789 ----- ----- -0.205 -1.458 -0.094 RESID 12 (F): -2.167 ----- ----- -0.575 -1.169 -0.218 RESID 13 (P): ----- ----- ----- -0.351 -0.976 ----- RESID 14 (S): -2.951 ----- ----- 0.762 -1.071 0.023 RESID 15 (K): 2.948 ----- ----- -1.538 1.111 -0.261 RESID 18 (K): ----- ----- ----- ----- -1.655 ----- RESID 19 (R): -0.197 ----- ----- -0.200 -1.460 0.207 RESID 20 (S): -3.319 ----- ----- -2.030 -0.008 -0.147 RESID 21 (R): 5.053 ----- ----- 0.114 -2.631 1.313 RESID 22 (W): 1.417 ----- ----- 0.545 -0.227 0.304 RESID 23 (N): 3.537 ----- ----- 0.400 -1.297 0.510 RESID 24 (Q): 6.252 ----- ----- -0.631 -1.050 0.332 RESID 25 (D): -0.243 ----- ----- -0.030 -1.632 0.490 RESID 26 (T): -2.480 ----- ----- 0.906 -1.441 -0.042 RESID 27 (M): 4.086 ----- ----- -1.784 -0.681 -0.313 RESID 30 (K): ----- ----- ----- -2.097 -0.059 ----- RESID 31 (T): -0.043 ----- ----- -0.779 -0.778 -0.435 RESID 32 (V): -1.297 ----- ----- -0.741 ----- 0.562 RESID 33 (I): 1.374 ----- ----- 0.109 ----- 0.606 RESID 34 (P): ----- ----- ----- 0.559 -0.701 ----- RESID 35 (G): -2.759 ----- ----- -0.550 ----- -0.098 RESID 36 (M): -1.187 -0.021 ----- -0.008 -1.997 0.165 RESID 38 (T): 1.191 ----- ----- ----- ----- 0.170 RESID 39 (V): ----- ----- ----- -0.740 ----- ----- RESID 40 (I): 1.224 ----- ----- ----- -2.105 0.112 RESID 42 (P): ----- ----- ----- -0.708 0.495 ----- RESID 43 (G): -5.430 ----- ----- 0.336 ----- -0.136 RESID 44 (L): 0.721 ----- ----- 0.582 ----- 0.302 RESID 45 (T): 1.233 ----- ----- 0.480 -1.207 0.612 RESID 46 (R): -1.313 ----- ----- 0.520 -1.004 -0.202 RESID 47 (E): -0.264 ----- ----- 0.188 -0.504 0.251 RESID 48 (Q): 0.165 ----- ----- -0.843 0.123 0.026 RESID 49 (E): 2.053 ----- ----- -0.069 -0.774 0.355 RESID 50 (R): 0.123 ----- ----- -0.356 -1.556 0.323 RESID 51 (A): -3.887 ----- ----- -0.471 -0.767 -0.053 RESID 52 (Y): -0.318 ----- ----- -0.222 ----- -0.124 RESID 53 (I): -0.449 ----- ----- -1.502 -0.834 -0.140 RESID 54 (V): 3.381 -0.350 ----- 1.046 ----- 0.024 RESID 55 (Q): -0.937 ----- ----- 0.606 -1.293 0.169 RESID 56 (L): 0.705 ----- ----- ----- ----- 0.431 RESID 57 (Q): 4.174 ----- ----- -0.223 ----- 0.655 RESID 58 (I): 0.113 ----- ----- 0.657 ----- 0.251 RESID 59 (E): 2.934 ----- ----- -0.255 0.122 -0.058 RESID 61 (L): ----- ----- ----- -0.311 ----- ----- RESID 62 (T): 0.672 -0.067 ----- 0.035 -0.145 0.108 RESID 65 (L): 3.047 ----- ----- -0.603 ----- 0.526 RESID 66 (R): 1.100 ----- ----- -0.705 -0.877 0.102 RESID 67 (T): 0.091 -0.097 ----- 0.016 -0.038 -0.116 RESID 68 (G): -0.135 ----- ----- 0.440 ----- 0.141 RESID 69 (D): 1.643 ----- ----- -0.663 -1.173 0.262 RESID 70 (L): -6.250 ----- ----- -0.131 ----- 0.320 RESID 71 (G): -0.614 ----- ----- -0.927 ----- 0.803 RESID 72 (I): 0.313 ----- ----- -0.098 -0.275 0.147 RESID 73 (P): ----- 0.081 ----- -0.540 ----- ----- RESID 74 (P): ----- ----- ----- -1.801 -1.115 ----- RESID 75 (N): 2.800 -0.091 ----- -0.461 -1.044 0.352 RESID 76 (P): ----- 0.100 ----- -0.505 -1.028 ----- RESID 77 (E): -2.297 -0.211 ----- 1.134 -0.931 0.159 RESID 78 (D): -3.957 ----- ----- -0.542 -1.334 -0.558 RESID 79 (R): -1.039 ----- ----- -0.258 -1.231 -0.246 RESID 80 (S): 2.582 0.141 ----- -0.722 -0.642 0.098 RESID 81 (P): ----- ----- ----- -0.482 -1.028 ----- RESID 82 (S): -1.147 -0.031 ----- -0.090 -1.459 0.239 RESID 83 (P): ----- ----- ----- 0.244 ----- ----- RESID 84 (E): 2.260 0.057 ----- -0.815 -0.216 -0.190 RESID 85 (P): ----- ----- ----- -0.902 -0.809 ----- RESID 86 (I): 0.880 ----- ----- 0.072 -0.487 0.560 RESID 87 (Y): -7.111 0.364 ----- -1.625 0.481 -0.262 RESID 88 (N): -5.194 0.174 ----- -0.759 -2.557 0.009 RESID 89 (S): -1.932 0.218 ----- -0.022 -0.909 0.252 RESID 90 (E): ----- ----- ----- 0.734 -2.173 ----- RESID 91 (G): -0.152 ----- ----- 0.600 ----- -0.015 RESID 92 (K): 0.843 ----- ----- 0.382 -1.403 -0.318 RESID 93 (R): 1.504 -0.061 ----- -1.619 0.540 -0.160 RESID 94 (L): 6.581 0.019 ----- -0.698 ----- 0.569 RESID 95 (N): 3.112 -0.052 ----- -0.496 -1.830 0.830 RESID 96 (T): -4.496 ----- ----- -1.131 ----- -0.337 RESID 97 (R): -0.379 ----- ----- -1.482 ----- -0.065 RESID 98 (E): 0.252 ----- ----- -1.490 ----- 0.041 RESID 100 (R): ----- ----- ----- -1.866 ----- ----- RESID 101 (T): -0.391 -0.054 ----- -1.809 ----- 0.147 RESID 102 (R): 1.124 ----- ----- 0.151 ----- 0.012 RESID 103 (K): -2.082 ----- ----- 0.354 ----- -0.292 RESID 104 (K): -0.080 ----- ----- -0.193 -0.689 0.108 RESID 105 (L): 1.857 ----- ----- -0.307 ----- 0.209 RESID 106 (E): -0.011 ----- ----- -0.602 -0.216 0.689 RESID 107 (E): 3.224 ----- ----- ----- ----- 0.127 RESID 108 (E): 1.869 ----- ----- ----- ----- 0.294 RESID 109 (R): -1.453 ----- ----- ----- ----- 0.395 RESID 110 (H): 1.213 ----- ----- 0.908 ----- -0.041 RESID 111 (N): 1.118 ----- ----- ----- -1.330 0.240 RESID 112 (L): 2.063 ----- ----- -0.252 ----- 0.513 RESID 113 (I): 0.644 ----- ----- 0.808 ----- -0.061 RESID 114 (T): -0.294 -0.257 ----- -1.019 0.142 -0.290 RESID 115 (E): 1.096 ----- ----- -0.586 -1.044 -0.038 RESID 116 (M): 0.032 ----- ----- -2.675 ----- -0.084 RESID 117 (V): -2.204 -0.276 ----- -4.202 ----- -0.323 RESID 118 (A): -1.370 0.017 ----- -1.349 -1.061 -0.373 RESID 119 (L): -0.169 ----- ----- -0.283 ----- -0.508 RESID 120 (N): -0.200 -0.083 ----- -0.462 -1.268 0.362 RESID 121 (P): ----- 0.125 ----- -0.822 -0.975 ----- RESID 122 (D): -1.755 ----- ----- 0.119 -0.931 -0.339 RESID 123 (F): 1.050 -0.227 ----- -0.279 -1.004 0.525 RESID 124 (K): 0.760 0.176 ----- -0.796 -0.428 -0.641 RESID 125 (P): ----- -0.067 ----- -0.762 ----- ----- RESID 126 (P): ----- 0.423 ----- -0.740 -0.898 ----- RESID 127 (A): 0.150 -0.004 ----- -0.124 -0.807 0.179 RESID 128 (D): -3.216 ----- ----- -1.663 -1.093 0.101 RESID 129 (Y): -1.208 ----- ----- -1.112 -0.566 0.217 RESID 130 (K): 1.520 -0.077 ----- -0.415 0.100 -0.044 RESID 132 (P): ----- ----- ----- -0.542 -1.900 ----- RESID 133 (A): 1.640 0.113 ----- -1.185 0.932 -0.399 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 100 Average Difference: -0.186 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 36 Average Difference: 0.010 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.940 ppm Count: 112 Average Difference: 0.438 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.140 ppm Count: 79 Average Difference: 0.838 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 100 Average Difference: -0.093 +/- 0.340 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 115.747 2.534 RESID 3 (T): HA 4.220 4.220 4.347 -0.127 RESID 3 (T): CA 61.481 61.481 62.420 -0.939 RESID 3 (T): CB 69.427 69.427 69.324 0.103 RESID 3 (T): H 8.283 8.283 8.629 -0.346 RESID 4 (G): N 111.418 111.418 108.370 3.048 RESID 4 (G): CA 44.811 44.811 44.736 0.075 RESID 4 (G): H 8.445 8.445 7.733 0.712 RESID 5 (A): N 123.764 123.764 123.793 -0.029 RESID 5 (A): HA 4.324 4.324 4.504 -0.180 RESID 5 (A): CA 52.237 52.237 51.654 0.583 RESID 5 (A): CB 18.688 18.688 18.203 0.485 RESID 5 (A): H 8.229 8.229 8.346 -0.117 RESID 6 (N): N 117.534 117.534 120.844 -3.310 RESID 6 (N): HA 4.672 4.672 4.731 -0.059 RESID 6 (N): CA 52.760 52.760 54.110 -1.350 RESID 6 (N): CB 38.294 38.294 39.656 -1.362 RESID 6 (N): H 8.426 8.426 7.998 0.428 RESID 7 (A): N 124.230 124.230 123.553 0.677 RESID 7 (A): HA 4.375 4.375 4.264 0.111 RESID 7 (A): CA 52.033 52.033 53.890 -1.857 RESID 7 (A): CB 18.611 18.611 19.311 -0.700 RESID 7 (A): H 8.171 8.171 8.358 -0.187 RESID 8 (T): N 116.291 116.291 112.554 3.737 RESID 8 (T): HA 4.613 4.613 4.605 0.008 RESID 8 (T): CA 59.445 59.445 59.001 0.444 RESID 8 (T): CB 69.200 69.200 70.094 -0.894 RESID 8 (T): H 8.211 8.211 7.756 0.455 RESID 9 (P): CA 62.885 62.885 63.085 -0.200 RESID 9 (P): CB 31.241 31.241 32.122 -0.881 RESID 10 (L): N 121.874 121.874 120.628 1.246 RESID 10 (L): HA 4.257 4.257 3.923 0.334 RESID 10 (L): CA 54.751 54.751 56.949 -2.198 RESID 10 (L): H 8.245 8.245 8.535 -0.290 RESID 11 (D): N 120.266 120.266 118.410 1.856 RESID 11 (D): CA 53.652 53.652 53.197 0.456 RESID 11 (D): CB 40.760 40.760 42.623 -1.863 RESID 11 (D): H 8.091 8.091 7.978 0.113 RESID 12 (F): N 121.243 121.243 120.192 1.051 RESID 12 (F): CA 55.502 55.502 56.273 -0.771 RESID 12 (F): CB 38.370 38.370 38.887 -0.517 RESID 12 (F): H 8.058 8.058 8.047 0.011 RESID 13 (P): CA 63.035 63.035 63.491 -0.456 RESID 13 (P): CB 31.024 31.024 31.951 -0.927 RESID 14 (S): N 115.993 115.993 118.839 -2.846 RESID 14 (S): CA 58.010 58.010 57.319 0.691 RESID 14 (S): CB 63.227 63.227 64.318 -1.091 RESID 14 (S): H 8.301 8.301 8.240 0.061 RESID 15 (K): N 123.610 123.610 120.639 2.971 RESID 15 (K): CA 55.871 55.871 57.404 -1.533 RESID 15 (K): CB 32.035 32.035 30.930 1.105 RESID 15 (K): H 8.319 8.319 8.577 -0.258 RESID 18 (K): CB 32.178 32.178 33.835 -1.657 RESID 19 (R): N 121.722 121.722 121.955 -0.233 RESID 19 (R): CA 55.272 55.272 55.455 -0.183 RESID 19 (R): CB 30.231 30.231 31.706 -1.475 RESID 19 (R): H 8.327 8.327 8.114 0.213 RESID 20 (S): N 116.915 116.915 120.285 -3.370 RESID 20 (S): CA 56.632 56.632 58.592 -1.960 RESID 20 (S): CB 63.767 63.767 63.768 -0.001 RESID 20 (S): H 8.455 8.455 8.601 -0.146 RESID 21 (R): N 128.321 128.321 123.133 5.188 RESID 21 (R): CA 56.363 56.363 56.251 0.112 RESID 21 (R): CB 27.800 27.800 30.420 -2.620 RESID 21 (R): H 10.106 10.106 8.786 1.320 RESID 22 (W): N 122.075 122.075 120.801 1.274 RESID 22 (W): CA 57.297 57.297 56.857 0.440 RESID 22 (W): CB 28.494 28.494 28.654 -0.160 RESID 22 (W): H 8.077 8.077 8.091 -0.014 RESID 23 (N): N 122.985 122.985 120.604 2.381 RESID 23 (N): CA 53.861 53.861 53.590 0.271 RESID 23 (N): CB 38.205 38.205 39.529 -1.324 RESID 23 (N): H 8.817 8.817 8.240 0.577 RESID 24 (Q): N 122.244 122.244 115.256 6.988 RESID 24 (Q): CA 55.338 55.338 56.114 -0.776 RESID 24 (Q): CB 28.621 28.621 29.284 -0.663 RESID 24 (Q): H 8.795 8.795 8.376 0.419 RESID 25 (D): N 122.220 122.220 121.220 1.000 RESID 25 (D): CA 53.994 53.994 54.211 -0.217 RESID 25 (D): CB 40.463 40.463 41.803 -1.340 RESID 25 (D): H 8.612 8.612 7.960 0.652 RESID 26 (T): N 114.228 114.228 118.296 -4.068 RESID 26 (T): CA 61.524 61.524 62.941 -1.417 RESID 26 (T): CB 69.198 69.198 68.546 0.652 RESID 26 (T): H 8.158 8.158 8.178 -0.020 RESID 27 (M): N 121.829 121.829 119.785 2.044 RESID 27 (M): CA 55.546 55.546 56.544 -0.998 RESID 27 (M): CB 31.644 31.644 33.071 -1.427 RESID 27 (M): H 8.438 8.438 8.138 0.300 RESID 30 (K): CA 55.776 55.776 55.454 0.322 RESID 30 (K): CB 32.174 32.174 32.134 0.040 RESID 31 (T): N 116.696 116.696 115.066 1.630 RESID 31 (T): CA 61.760 61.760 60.915 0.845 RESID 31 (T): CB 69.262 69.262 70.150 -0.888 RESID 31 (T): H 8.214 8.214 8.037 0.177 RESID 32 (V): N 124.581 124.581 120.922 3.659 RESID 32 (V): CA 61.964 61.964 59.653 2.311 RESID 32 (V): H 8.262 8.262 8.275 -0.013 RESID 33 (I): N 128.095 128.095 127.581 0.514 RESID 33 (I): CA 57.573 57.573 56.756 0.817 RESID 33 (I): H 8.606 8.606 8.362 0.244 RESID 34 (P): CA 63.255 63.255 64.219 -0.964 RESID 34 (P): CB 31.086 31.086 31.607 -0.521 RESID 35 (G): N 110.169 110.169 111.496 -1.327 RESID 35 (G): CA 44.668 44.668 44.886 -0.218 RESID 35 (G): H 8.468 8.468 8.552 -0.084 RESID 36 (M): N 121.185 121.185 122.545 -1.360 RESID 36 (M): HA 4.833 4.833 4.932 -0.099 RESID 36 (M): CA 52.739 52.739 52.005 0.734 RESID 36 (M): CB 32.162 32.162 32.156 0.006 RESID 36 (M): H 8.235 8.235 7.734 0.501 RESID 38 (T): N 113.487 113.487 111.720 1.767 RESID 38 (T): H 8.286 8.286 8.220 0.066 RESID 39 (V): CA 61.780 61.780 61.941 -0.161 RESID 40 (I): N 127.358 127.358 127.181 0.177 RESID 40 (I): CB 36.993 36.993 38.482 -1.489 RESID 40 (I): H 8.254 8.254 8.146 0.108 RESID 42 (P): CA 62.198 62.198 62.872 -0.674 RESID 42 (P): CB 31.440 31.440 31.016 0.424 RESID 43 (G): N 107.143 107.143 112.513 -5.370 RESID 43 (G): CA 45.443 45.443 44.902 0.541 RESID 43 (G): H 8.405 8.405 8.435 -0.030 RESID 44 (L): N 120.813 120.813 122.383 -1.570 RESID 44 (L): CA 54.142 54.142 54.190 -0.048 RESID 44 (L): H 8.148 8.148 8.001 0.147 RESID 45 (T): N 113.080 113.080 115.089 -2.009 RESID 45 (T): CA 60.668 60.668 61.012 -0.344 RESID 45 (T): CB 70.540 70.540 70.712 -0.172 RESID 45 (T): H 8.571 8.571 8.290 0.281 RESID 46 (R): N 120.920 120.920 122.817 -1.897 RESID 46 (R): CA 59.422 59.422 59.263 0.159 RESID 46 (R): CB 28.617 28.617 29.326 -0.709 RESID 46 (R): H 8.814 8.814 8.980 -0.166 RESID 47 (E): N 119.131 119.131 119.262 -0.131 RESID 47 (E): CA 59.797 59.797 59.691 0.105 RESID 47 (E): CB 28.200 28.200 28.676 -0.476 RESID 47 (E): H 8.836 8.836 8.618 0.218 RESID 48 (Q): N 119.702 119.702 119.718 -0.016 RESID 48 (Q): CA 57.803 57.803 58.719 -0.916 RESID 48 (Q): CB 28.555 28.555 28.477 0.079 RESID 48 (Q): H 7.758 7.758 7.716 0.042 RESID 49 (E): N 122.252 122.252 119.936 2.316 RESID 49 (E): CA 59.663 59.663 59.368 0.295 RESID 49 (E): CB 28.792 28.792 29.170 -0.378 RESID 49 (E): H 8.885 8.885 8.673 0.212 RESID 50 (R): N 118.823 118.823 119.629 -0.806 RESID 50 (R): CA 57.785 57.785 58.001 -0.216 RESID 50 (R): CB 27.889 27.889 29.353 -1.464 RESID 50 (R): H 7.925 7.925 7.670 0.255 RESID 51 (A): N 119.205 119.205 123.158 -3.953 RESID 51 (A): CA 54.557 54.557 55.023 -0.466 RESID 51 (A): CB 17.465 17.465 18.233 -0.768 RESID 51 (A): H 7.978 7.978 8.017 -0.039 RESID 52 (Y): N 119.802 119.802 120.240 -0.438 RESID 52 (Y): CA 61.401 61.401 62.067 -0.666 RESID 52 (Y): H 7.976 7.976 8.129 -0.153 RESID 53 (I): N 118.566 118.566 118.967 -0.401 RESID 53 (I): CA 63.981 63.981 65.737 -1.756 RESID 53 (I): CB 37.334 37.334 38.228 -0.894 RESID 53 (I): H 7.934 7.934 8.180 -0.246 RESID 54 (V): N 121.327 121.327 116.771 4.556 RESID 54 (V): HA 3.531 3.531 3.481 0.050 RESID 54 (V): CA 66.363 66.363 66.316 0.048 RESID 54 (V): H 8.563 8.563 8.537 0.026 RESID 55 (Q): N 119.475 119.475 120.827 -1.352 RESID 55 (Q): CA 59.584 59.584 58.966 0.618 RESID 55 (Q): CB 27.312 27.312 28.875 -1.563 RESID 55 (Q): H 8.207 8.207 8.115 0.092 RESID 56 (L): N 120.914 120.914 117.152 3.762 RESID 56 (L): H 7.780 7.780 7.363 0.417 RESID 57 (Q): N 122.652 122.652 119.367 3.285 RESID 57 (Q): CA 58.722 58.722 58.111 0.611 RESID 57 (Q): H 8.363 8.363 7.691 0.672 RESID 58 (I): N 120.955 120.955 120.986 -0.031 RESID 58 (I): CA 66.631 66.631 66.012 0.619 RESID 58 (I): H 8.876 8.876 8.704 0.172 RESID 59 (E): N 122.355 122.355 119.214 3.141 RESID 59 (E): CA 59.308 59.308 59.590 -0.282 RESID 59 (E): CB 29.193 29.193 29.059 0.134 RESID 59 (E): H 8.365 8.365 8.470 -0.105 RESID 61 (L): CA 57.885 57.885 57.810 0.075 RESID 62 (T): N 115.812 115.812 114.732 1.080 RESID 62 (T): HA 3.804 3.804 3.960 -0.156 RESID 62 (T): CA 67.067 67.067 66.694 0.373 RESID 62 (T): CB 68.378 68.378 68.308 0.070 RESID 62 (T): H 8.417 8.417 8.299 0.118 RESID 65 (L): N 118.411 118.411 115.367 3.044 RESID 65 (L): CA 56.765 56.765 57.371 -0.606 RESID 65 (L): H 8.196 8.196 7.671 0.525 RESID 66 (R): N 119.024 119.024 118.254 0.770 RESID 66 (R): CA 57.751 57.751 58.478 -0.727 RESID 66 (R): CB 29.682 29.682 30.537 -0.855 RESID 66 (R): H 8.199 8.199 8.210 -0.011 RESID 67 (T): N 109.711 109.711 110.521 -0.810 RESID 67 (T): HA 4.357 4.357 4.461 -0.104 RESID 67 (T): CA 62.199 62.199 61.585 0.614 RESID 67 (T): CB 70.266 70.266 70.261 0.005 RESID 67 (T): H 7.993 7.993 8.153 -0.160 RESID 68 (G): N 110.782 110.782 110.021 0.761 RESID 68 (G): CA 45.519 45.519 45.031 0.488 RESID 68 (G): H 8.065 8.065 7.839 0.226 RESID 69 (D): N 121.620 121.620 120.786 0.834 RESID 69 (D): CA 53.196 53.196 53.655 -0.459 RESID 69 (D): CB 39.719 39.719 40.677 -0.958 RESID 69 (D): H 8.096 8.096 7.843 0.253 RESID 70 (L): N 120.862 120.862 121.912 -1.050 RESID 70 (L): CA 54.820 54.820 53.762 1.058 RESID 70 (L): H 8.023 8.023 7.735 0.288 RESID 71 (G): N 108.143 108.143 106.699 1.444 RESID 71 (G): CA 45.026 45.026 44.868 0.158 RESID 71 (G): H 8.433 8.433 7.901 0.532 RESID 72 (I): N 121.288 121.288 117.828 3.460 RESID 72 (I): CA 58.132 58.132 57.846 0.286 RESID 72 (I): CB 37.749 37.749 38.273 -0.524 RESID 72 (I): H 7.863 7.863 7.473 0.390 RESID 73 (P): HA 4.665 4.665 4.689 -0.024 RESID 73 (P): CA 61.094 61.094 61.697 -0.603 RESID 74 (P): CA 62.599 62.599 63.391 -0.792 RESID 74 (P): CB 31.140 31.140 32.527 -1.387 RESID 75 (N): N 119.457 119.457 119.541 -0.084 RESID 75 (N): HA 4.972 4.972 4.456 0.516 RESID 75 (N): CA 50.708 50.708 53.487 -2.779 RESID 75 (N): CB 38.220 38.220 37.836 0.384 RESID 75 (N): H 8.476 8.476 8.246 0.230 RESID 76 (P): HA 4.331 4.331 4.450 -0.119 RESID 76 (P): CA 63.643 63.643 64.408 -0.765 RESID 76 (P): CB 31.191 31.191 32.413 -1.222 RESID 77 (E): N 118.567 118.567 118.311 0.256 RESID 77 (E): HA 4.223 4.223 4.565 -0.342 RESID 77 (E): CA 56.457 56.457 55.118 1.339 RESID 77 (E): CB 28.811 28.811 31.785 -2.974 RESID 77 (E): H 8.491 8.491 7.614 0.877 RESID 78 (D): N 120.557 120.557 118.789 1.768 RESID 78 (D): CA 54.073 54.073 55.036 -0.963 RESID 78 (D): CB 40.455 40.455 42.432 -1.977 RESID 78 (D): H 8.015 8.015 8.630 -0.615 RESID 79 (R): N 121.090 121.090 122.026 -0.936 RESID 79 (R): CA 55.406 55.406 56.103 -0.697 RESID 79 (R): CB 29.636 29.636 30.089 -0.453 RESID 79 (R): H 8.120 8.120 8.219 -0.099 RESID 80 (S): N 118.342 118.342 121.552 -3.210 RESID 80 (S): HA 4.704 4.704 4.779 -0.075 RESID 80 (S): CA 56.232 56.232 57.085 -0.853 RESID 80 (S): CB 62.761 62.761 64.897 -2.136 RESID 80 (S): H 8.337 8.337 8.495 -0.158 RESID 81 (P): CA 62.870 62.870 62.885 -0.015 RESID 81 (P): CB 31.134 31.134 32.150 -1.016 RESID 82 (S): N 117.424 117.424 119.559 -2.135 RESID 82 (S): HA 4.726 4.726 4.719 0.007 RESID 82 (S): CA 55.808 55.808 56.295 -0.487 RESID 82 (S): CB 62.903 62.903 63.983 -1.080 RESID 82 (S): H 8.358 8.358 8.272 0.086 RESID 83 (P): CA 62.778 62.778 62.875 -0.097 RESID 84 (E): N 122.184 122.184 122.412 -0.228 RESID 84 (E): HA 4.539 4.539 4.623 -0.084 RESID 84 (E): CA 53.934 53.934 53.517 0.417 RESID 84 (E): CB 28.861 28.861 31.448 -2.587 RESID 84 (E): H 8.295 8.295 8.453 -0.158 RESID 85 (P): CA 62.675 62.675 62.537 0.138 RESID 85 (P): CB 31.123 31.123 31.995 -0.873 RESID 86 (I): N 120.522 120.522 123.647 -3.125 RESID 86 (I): CA 60.553 60.553 60.952 -0.399 RESID 86 (I): CB 38.305 38.305 38.108 0.198 RESID 86 (I): H 8.052 8.052 8.403 -0.351 RESID 87 (Y): N 123.178 123.178 125.567 -2.389 RESID 87 (Y): HA 4.905 4.905 4.252 0.653 RESID 87 (Y): CA 56.744 56.744 58.005 -1.261 RESID 87 (Y): CB 39.324 39.324 38.368 0.956 RESID 87 (Y): H 8.272 8.272 8.432 -0.160 RESID 88 (N): N 120.123 120.123 123.645 -3.522 RESID 88 (N): HA 4.801 4.801 4.741 0.060 RESID 88 (N): CA 51.734 51.734 52.846 -1.111 RESID 88 (N): CB 38.209 38.209 38.219 -0.010 RESID 88 (N): H 8.466 8.466 8.277 0.189 RESID 89 (S): N 115.872 115.872 118.151 -2.279 RESID 89 (S): HA 4.276 4.276 4.181 0.095 RESID 89 (S): CA 59.589 59.589 59.753 -0.164 RESID 89 (S): CB 62.695 62.695 63.836 -1.141 RESID 89 (S): H 8.460 8.460 8.520 -0.060 RESID 90 (E): CA 56.320 56.320 55.911 0.409 RESID 90 (E): CB 29.074 29.074 29.726 -0.652 RESID 91 (G): N 108.520 108.520 112.243 -3.723 RESID 91 (G): CA 45.175 45.175 45.014 0.161 RESID 91 (G): H 8.245 8.245 8.591 -0.346 RESID 92 (K): N 120.880 120.880 123.747 -2.867 RESID 92 (K): CA 55.393 55.393 54.977 0.416 RESID 92 (K): CB 32.047 32.047 34.545 -2.498 RESID 92 (K): H 8.022 8.022 7.528 0.494 RESID 93 (R): N 123.484 123.484 122.470 1.014 RESID 93 (R): HA 4.230 4.230 4.266 -0.036 RESID 93 (R): CA 55.894 55.894 56.009 -0.115 RESID 93 (R): CB 30.480 30.480 30.535 -0.055 RESID 93 (R): H 8.476 8.476 8.380 0.096 RESID 94 (L): N 124.336 124.336 117.077 7.259 RESID 94 (L): HA 4.323 4.323 4.037 0.286 RESID 94 (L): CA 54.606 54.606 54.997 -0.391 RESID 94 (L): H 8.391 8.391 8.179 0.212 RESID 95 (N): N 119.662 119.662 116.788 2.874 RESID 95 (N): HA 4.793 4.793 4.861 -0.068 RESID 95 (N): CA 52.490 52.490 53.353 -0.863 RESID 95 (N): CB 38.070 38.070 38.867 -0.797 RESID 95 (N): H 8.533 8.533 7.754 0.779 RESID 96 (T): N 114.180 114.180 117.667 -3.487 RESID 96 (T): CA 62.469 62.469 63.450 -0.981 RESID 96 (T): H 8.128 8.128 8.114 0.014 RESID 97 (R): N 122.577 122.577 121.877 0.700 RESID 97 (R): CA 58.053 58.053 59.744 -1.691 RESID 97 (R): H 8.626 8.626 8.654 -0.028 RESID 98 (E): N 121.594 121.594 121.136 0.458 RESID 98 (E): CA 58.320 58.320 59.743 -1.423 RESID 98 (E): H 8.607 8.607 8.559 0.048 RESID 100 (R): CA 58.113 58.113 60.107 -1.994 RESID 101 (T): N 115.806 115.806 116.543 -0.737 RESID 101 (T): HA 3.987 3.987 4.026 -0.039 RESID 101 (T): CA 64.627 64.627 66.926 -2.299 RESID 101 (T): H 8.091 8.091 7.981 0.110 RESID 102 (R): N 122.017 122.017 120.643 1.374 RESID 102 (R): CA 60.055 60.055 59.784 0.271 RESID 102 (R): H 8.430 8.430 8.447 -0.017 RESID 103 (K): N 117.689 117.689 119.778 -2.089 RESID 103 (K): CA 58.573 58.573 58.222 0.351 RESID 103 (K): H 7.975 7.975 8.270 -0.295 RESID 104 (K): N 119.765 119.765 119.848 -0.083 RESID 104 (K): CA 58.500 58.500 58.691 -0.191 RESID 104 (K): CB 31.083 31.083 31.775 -0.692 RESID 104 (K): H 7.674 7.674 7.568 0.106 RESID 105 (L): N 120.812 120.812 118.730 2.082 RESID 105 (L): CA 57.813 57.813 58.255 -0.442 RESID 105 (L): H 8.120 8.120 8.027 0.093 RESID 106 (E): N 118.877 118.877 118.884 -0.007 RESID 106 (E): CA 59.150 59.150 59.745 -0.595 RESID 106 (E): CB 29.012 29.012 29.228 -0.216 RESID 106 (E): H 8.707 8.707 8.018 0.689 RESID 107 (E): N 122.176 122.176 118.947 3.229 RESID 107 (E): H 8.357 8.357 8.226 0.131 RESID 108 (E): N 121.565 121.565 119.684 1.881 RESID 108 (E): H 8.322 8.322 8.019 0.303 RESID 109 (R): N 118.431 118.431 119.879 -1.448 RESID 109 (R): H 8.613 8.613 8.209 0.404 RESID 110 (H): N 119.577 119.577 118.337 1.240 RESID 110 (H): CA 60.031 60.031 59.072 0.959 RESID 110 (H): H 8.541 8.541 8.555 -0.014 RESID 111 (N): N 119.551 119.551 118.420 1.131 RESID 111 (N): CB 36.981 36.981 38.304 -1.323 RESID 111 (N): H 8.401 8.401 8.149 0.252 RESID 112 (L): N 121.995 121.995 119.932 2.063 RESID 112 (L): CA 57.434 57.434 57.685 -0.251 RESID 112 (L): H 8.088 8.088 7.570 0.518 RESID 113 (I): N 121.510 121.510 120.865 0.645 RESID 113 (I): CA 65.489 65.489 64.697 0.792 RESID 113 (I): H 8.527 8.527 8.590 -0.063 RESID 114 (T): N 115.127 115.127 115.398 -0.271 RESID 114 (T): HA 3.748 3.748 3.983 -0.235 RESID 114 (T): CA 66.173 66.173 67.369 -1.196 RESID 114 (T): CB 68.210 68.210 68.162 0.048 RESID 114 (T): H 8.102 8.102 8.387 -0.285 RESID 115 (E): N 123.316 123.316 122.223 1.093 RESID 115 (E): CA 58.663 58.663 59.247 -0.584 RESID 115 (E): CB 28.390 28.390 29.432 -1.042 RESID 115 (E): H 7.473 7.473 7.508 -0.035 RESID 116 (M): N 119.934 119.934 119.903 0.031 RESID 116 (M): CA 56.561 56.561 59.238 -2.677 RESID 116 (M): H 8.442 8.442 8.528 -0.086 RESID 117 (V): N 117.688 117.688 119.894 -2.206 RESID 117 (V): HA 3.946 3.946 4.224 -0.278 RESID 117 (V): CA 61.989 61.989 66.144 -4.155 RESID 117 (V): H 8.332 8.332 8.657 -0.325 RESID 118 (A): N 120.568 120.568 121.932 -1.364 RESID 118 (A): HA 4.173 4.173 4.154 0.019 RESID 118 (A): CA 53.531 53.531 54.879 -1.348 RESID 118 (A): CB 17.606 17.606 18.663 -1.057 RESID 118 (A): H 7.143 7.143 7.512 -0.369 RESID 119 (L): N 118.032 118.032 116.889 1.143 RESID 119 (L): CA 56.245 56.245 56.683 -0.438 RESID 119 (L): H 7.585 7.585 7.867 -0.282 RESID 120 (N): N 115.407 115.407 115.863 -0.456 RESID 120 (N): HA 5.065 5.065 5.154 -0.089 RESID 120 (N): CA 49.613 49.613 50.320 -0.707 RESID 120 (N): CB 38.651 38.651 40.706 -2.055 RESID 120 (N): H 8.512 8.512 8.071 0.441 RESID 121 (P): HA 4.711 4.711 4.585 0.126 RESID 121 (P): CA 63.796 63.796 64.617 -0.821 RESID 121 (P): CB 31.383 31.383 32.358 -0.974 RESID 122 (D): N 115.768 115.768 117.521 -1.753 RESID 122 (D): CA 53.863 53.863 53.743 0.119 RESID 122 (D): CB 40.647 40.647 41.577 -0.930 RESID 122 (D): H 7.676 7.676 8.014 -0.338 RESID 123 (F): N 122.733 122.733 121.681 1.052 RESID 123 (F): HA 4.181 4.181 4.406 -0.225 RESID 123 (F): CA 58.501 58.501 58.778 -0.277 RESID 123 (F): CB 38.660 38.660 39.663 -1.004 RESID 123 (F): H 7.989 7.989 7.463 0.526 RESID 124 (K): N 129.392 129.392 128.646 0.746 RESID 124 (K): HA 4.592 4.592 4.413 0.179 RESID 124 (K): CA 51.210 51.210 52.008 -0.798 RESID 124 (K): CB 31.495 31.495 31.913 -0.417 RESID 124 (K): H 7.686 7.686 8.326 -0.640 RESID 125 (P): HA 4.139 4.139 4.226 -0.087 RESID 125 (P): CA 60.556 60.556 61.336 -0.779 RESID 126 (P): HA 4.771 4.771 4.348 0.423 RESID 126 (P): CA 62.246 62.246 62.978 -0.732 RESID 126 (P): CB 31.352 31.352 32.217 -0.865 RESID 127 (A): N 123.830 123.830 125.017 -1.187 RESID 127 (A): HA 4.105 4.105 4.104 0.001 RESID 127 (A): CA 54.149 54.149 53.953 0.196 RESID 127 (A): CB 18.076 18.076 18.526 -0.450 RESID 127 (A): H 8.691 8.691 8.510 0.181 RESID 128 (D): N 112.954 112.954 115.899 -2.945 RESID 128 (D): CA 53.203 53.203 54.974 -1.771 RESID 128 (D): CB 39.728 39.728 41.095 -1.367 RESID 128 (D): H 8.403 8.403 8.389 0.014 RESID 129 (Y): N 121.200 121.200 121.679 -0.479 RESID 129 (Y): CA 57.918 57.918 59.053 -1.135 RESID 129 (Y): CB 38.075 38.075 38.938 -0.863 RESID 129 (Y): H 7.650 7.650 7.427 0.223 RESID 130 (K): N 129.878 129.878 127.304 2.574 RESID 130 (K): HA 4.361 4.361 4.332 0.029 RESID 130 (K): CA 52.063 52.063 52.420 -0.357 RESID 130 (K): CB 32.565 32.565 32.852 -0.287 RESID 130 (K): H 7.784 7.784 7.627 0.157 RESID 132 (P): CA 62.394 62.394 63.245 -0.851 RESID 132 (P): CB 29.945 29.945 31.040 -1.095 RESID 133 (A): N 124.238 124.238 127.662 -3.424 RESID 133 (A): HA 4.293 4.293 4.456 -0.163 RESID 133 (A): CA 52.004 52.004 53.172 -1.168 RESID 133 (A): CB 18.521 18.521 20.328 -1.807 RESID 133 (A): H 8.375 8.375 8.609 -0.234 N HA C CA CB H RESID 4 (G): 3.048 ----- ----- 0.075 ----- 0.712 RESID 5 (A): -0.029 -0.180 ----- 0.583 0.485 -0.117 RESID 6 (N): -3.310 -0.059 ----- -1.350 -1.362 0.428 RESID 7 (A): 0.677 0.111 ----- -1.857 -0.700 -0.187 RESID 8 (T): 3.737 0.008 ----- 0.444 -0.894 0.455 RESID 9 (P): ----- ----- ----- -0.200 -0.881 ----- RESID 10 (L): 1.246 0.334 ----- -2.198 ----- -0.290 RESID 11 (D): 1.856 ----- ----- 0.456 -1.863 0.113 RESID 12 (F): 1.051 ----- ----- -0.771 -0.517 0.011 RESID 13 (P): ----- ----- ----- -0.456 -0.927 ----- RESID 14 (S): -2.846 ----- ----- 0.691 -1.091 0.061 RESID 15 (K): 2.971 ----- ----- -1.533 1.105 -0.258 RESID 18 (K): ----- ----- ----- ----- -1.657 ----- RESID 19 (R): -0.233 ----- ----- -0.183 -1.475 0.213 RESID 20 (S): -3.370 ----- ----- -1.960 -0.001 -0.146 RESID 21 (R): 5.188 ----- ----- 0.112 -2.620 1.320 RESID 22 (W): 1.274 ----- ----- 0.440 -0.160 -0.014 RESID 23 (N): 2.381 ----- ----- 0.271 -1.324 0.577 RESID 24 (Q): 6.988 ----- ----- -0.776 -0.663 0.419 RESID 25 (D): 1.000 ----- ----- -0.217 -1.340 0.652 RESID 26 (T): -4.068 ----- ----- -1.417 0.652 -0.020 RESID 27 (M): 2.044 ----- ----- -0.998 -1.427 0.300 RESID 30 (K): ----- ----- ----- 0.322 0.040 ----- RESID 31 (T): 1.630 ----- ----- 0.845 -0.888 0.177 RESID 32 (V): 3.659 ----- ----- 2.311 ----- -0.013 RESID 33 (I): 0.514 ----- ----- 0.817 ----- 0.244 RESID 34 (P): ----- ----- ----- -0.964 -0.521 ----- RESID 35 (G): -1.327 ----- ----- -0.218 ----- -0.084 RESID 36 (M): -1.360 -0.099 ----- 0.734 0.006 0.501 RESID 38 (T): 1.767 ----- ----- ----- ----- 0.066 RESID 39 (V): ----- ----- ----- -0.161 ----- ----- RESID 40 (I): 0.177 ----- ----- ----- -1.489 0.108 RESID 42 (P): ----- ----- ----- -0.674 0.424 ----- RESID 43 (G): -5.370 ----- ----- 0.541 ----- -0.030 RESID 44 (L): -1.570 ----- ----- -0.048 ----- 0.147 RESID 45 (T): -2.009 ----- ----- -0.344 -0.172 0.281 RESID 46 (R): -1.897 ----- ----- 0.159 -0.709 -0.166 RESID 47 (E): -0.131 ----- ----- 0.105 -0.476 0.218 RESID 48 (Q): -0.016 ----- ----- -0.916 0.079 0.042 RESID 49 (E): 2.316 ----- ----- 0.295 -0.378 0.212 RESID 50 (R): -0.806 ----- ----- -0.216 -1.464 0.255 RESID 51 (A): -3.953 ----- ----- -0.466 -0.768 -0.039 RESID 52 (Y): -0.438 ----- ----- -0.666 ----- -0.153 RESID 53 (I): -0.401 ----- ----- -1.756 -0.894 -0.246 RESID 54 (V): 4.556 0.050 ----- 0.048 ----- 0.026 RESID 55 (Q): -1.352 ----- ----- 0.618 -1.563 0.092 RESID 56 (L): 3.762 ----- ----- ----- ----- 0.417 RESID 57 (Q): 3.285 ----- ----- 0.611 ----- 0.672 RESID 58 (I): -0.031 ----- ----- 0.619 ----- 0.172 RESID 59 (E): 3.141 ----- ----- -0.282 0.134 -0.105 RESID 61 (L): ----- ----- ----- 0.075 ----- ----- RESID 62 (T): 1.080 -0.156 ----- 0.373 0.070 0.118 RESID 65 (L): 3.044 ----- ----- -0.606 ----- 0.525 RESID 66 (R): 0.770 ----- ----- -0.727 -0.855 -0.011 RESID 67 (T): -0.810 -0.104 ----- 0.614 0.005 -0.160 RESID 68 (G): 0.761 ----- ----- 0.488 ----- 0.226 RESID 69 (D): 0.834 ----- ----- -0.459 -0.958 0.253 RESID 70 (L): -1.050 ----- ----- 1.058 ----- 0.288 RESID 71 (G): 1.444 ----- ----- 0.158 ----- 0.532 RESID 72 (I): 3.460 ----- ----- 0.286 -0.524 0.390 RESID 73 (P): ----- -0.024 ----- -0.603 ----- ----- RESID 74 (P): ----- ----- ----- -0.792 -1.387 ----- RESID 75 (N): -0.084 0.516 ----- -2.779 0.384 0.230 RESID 76 (P): ----- -0.119 ----- -0.765 -1.222 ----- RESID 77 (E): 0.256 -0.342 ----- 1.339 -2.974 0.877 RESID 78 (D): 1.768 ----- ----- -0.963 -1.977 -0.615 RESID 79 (R): -0.936 ----- ----- -0.697 -0.453 -0.099 RESID 80 (S): -3.210 -0.075 ----- -0.853 -2.136 -0.158 RESID 81 (P): ----- ----- ----- -0.015 -1.016 ----- RESID 82 (S): -2.135 0.007 ----- -0.487 -1.080 0.086 RESID 83 (P): ----- ----- ----- -0.097 ----- ----- RESID 84 (E): -0.228 -0.084 ----- 0.417 -2.587 -0.158 RESID 85 (P): ----- ----- ----- 0.138 -0.873 ----- RESID 86 (I): -3.125 ----- ----- -0.399 0.198 -0.351 RESID 87 (Y): -2.389 0.653 ----- -1.261 0.956 -0.160 RESID 88 (N): -3.522 0.060 ----- -1.111 -0.010 0.189 RESID 89 (S): -2.279 0.095 ----- -0.164 -1.141 -0.060 RESID 90 (E): ----- ----- ----- 0.409 -0.652 ----- RESID 91 (G): -3.723 ----- ----- 0.161 ----- -0.346 RESID 92 (K): -2.867 ----- ----- 0.416 -2.498 0.494 RESID 93 (R): 1.014 -0.036 ----- -0.115 -0.055 0.096 RESID 94 (L): 7.259 0.286 ----- -0.391 ----- 0.212 RESID 95 (N): 2.874 -0.068 ----- -0.863 -0.797 0.779 RESID 96 (T): -3.487 ----- ----- -0.981 ----- 0.014 RESID 97 (R): 0.700 ----- ----- -1.691 ----- -0.028 RESID 98 (E): 0.458 ----- ----- -1.423 ----- 0.048 RESID 100 (R): ----- ----- ----- -1.994 ----- ----- RESID 101 (T): -0.737 -0.039 ----- -2.299 ----- 0.110 RESID 102 (R): 1.374 ----- ----- 0.271 ----- -0.017 RESID 103 (K): -2.089 ----- ----- 0.351 ----- -0.295 RESID 104 (K): -0.083 ----- ----- -0.191 -0.692 0.106 RESID 105 (L): 2.082 ----- ----- -0.442 ----- 0.093 RESID 106 (E): -0.007 ----- ----- -0.595 -0.216 0.689 RESID 107 (E): 3.229 ----- ----- ----- ----- 0.131 RESID 108 (E): 1.881 ----- ----- ----- ----- 0.303 RESID 109 (R): -1.448 ----- ----- ----- ----- 0.404 RESID 110 (H): 1.240 ----- ----- 0.959 ----- -0.014 RESID 111 (N): 1.131 ----- ----- ----- -1.323 0.252 RESID 112 (L): 2.063 ----- ----- -0.251 ----- 0.518 RESID 113 (I): 0.645 ----- ----- 0.792 ----- -0.063 RESID 114 (T): -0.271 -0.235 ----- -1.196 0.048 -0.285 RESID 115 (E): 1.093 ----- ----- -0.584 -1.042 -0.035 RESID 116 (M): 0.031 ----- ----- -2.677 ----- -0.086 RESID 117 (V): -2.206 -0.278 ----- -4.155 ----- -0.325 RESID 118 (A): -1.364 0.019 ----- -1.348 -1.057 -0.369 RESID 119 (L): 1.143 ----- ----- -0.438 ----- -0.282 RESID 120 (N): -0.456 -0.089 ----- -0.707 -2.055 0.441 RESID 121 (P): ----- 0.126 ----- -0.821 -0.974 ----- RESID 122 (D): -1.753 ----- ----- 0.119 -0.930 -0.338 RESID 123 (F): 1.052 -0.225 ----- -0.277 -1.004 0.526 RESID 124 (K): 0.746 0.179 ----- -0.798 -0.417 -0.640 RESID 125 (P): ----- -0.087 ----- -0.779 ----- ----- RESID 126 (P): ----- 0.423 ----- -0.732 -0.865 ----- RESID 127 (A): -1.187 0.001 ----- 0.196 -0.450 0.181 RESID 128 (D): -2.945 ----- ----- -1.771 -1.367 0.014 RESID 129 (Y): -0.479 ----- ----- -1.135 -0.863 0.223 RESID 130 (K): 2.574 0.029 ----- -0.357 -0.287 0.157 RESID 132 (P): ----- ----- ----- -0.851 -1.095 ----- RESID 133 (A): -3.424 -0.163 ----- -1.168 -1.807 -0.234 DATA CS_STAT_INFO N RMS: 2.401 ppm Count: 100 Average Difference: -0.240 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 36 Average Difference: -0.009 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 112 Average Difference: 0.408 +/- 0.931 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 79 Average Difference: 0.800 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 100 Average Difference: -0.111 +/- 0.325 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 111.519 6.762 RESID 3 (T): HA 4.220 4.220 3.974 0.246 RESID 3 (T): CA 61.481 61.481 62.207 -0.726 RESID 3 (T): CB 69.427 69.427 68.889 0.538 RESID 3 (T): H 8.283 8.283 7.680 0.603 RESID 4 (G): N 111.418 111.418 109.375 2.043 RESID 4 (G): CA 44.811 44.811 44.308 0.503 RESID 4 (G): H 8.445 8.445 8.556 -0.111 RESID 5 (A): N 123.764 123.764 123.482 0.282 RESID 5 (A): HA 4.324 4.324 3.980 0.344 RESID 5 (A): CA 52.237 52.237 52.730 -0.493 RESID 5 (A): CB 18.688 18.688 18.118 0.570 RESID 5 (A): H 8.229 8.229 8.212 0.017 RESID 6 (N): N 117.534 117.534 119.198 -1.664 RESID 6 (N): HA 4.672 4.672 4.506 0.166 RESID 6 (N): CA 52.760 52.760 53.286 -0.526 RESID 6 (N): CB 38.294 38.294 38.542 -0.248 RESID 6 (N): H 8.426 8.426 8.672 -0.246 RESID 7 (A): N 124.230 124.230 126.085 -1.855 RESID 7 (A): HA 4.375 4.375 4.654 -0.279 RESID 7 (A): CA 52.033 52.033 51.452 0.581 RESID 7 (A): CB 18.611 18.611 20.996 -2.385 RESID 7 (A): H 8.171 8.171 8.116 0.055 RESID 8 (T): N 116.291 116.291 117.382 -1.091 RESID 8 (T): HA 4.613 4.613 4.566 0.047 RESID 8 (T): CA 59.445 59.445 60.272 -0.827 RESID 8 (T): CB 69.200 69.200 69.129 0.071 RESID 8 (T): H 8.211 8.211 8.174 0.037 RESID 9 (P): CA 62.885 62.885 62.720 0.165 RESID 9 (P): CB 31.241 31.241 32.805 -1.564 RESID 10 (L): N 121.874 121.874 120.845 1.029 RESID 10 (L): HA 4.257 4.257 4.473 -0.216 RESID 10 (L): CA 54.751 54.751 54.715 0.035 RESID 10 (L): H 8.245 8.245 8.294 -0.049 RESID 11 (D): N 120.266 120.266 119.284 0.982 RESID 11 (D): CA 53.652 53.652 53.287 0.365 RESID 11 (D): CB 40.760 40.760 42.128 -1.368 RESID 11 (D): H 8.091 8.091 7.962 0.129 RESID 12 (F): N 121.243 121.243 118.771 2.472 RESID 12 (F): CA 55.502 55.502 55.866 -0.364 RESID 12 (F): CB 38.370 38.370 39.083 -0.713 RESID 12 (F): H 8.058 8.058 8.141 -0.083 RESID 13 (P): CA 63.035 63.035 63.504 -0.469 RESID 13 (P): CB 31.024 31.024 31.968 -0.944 RESID 14 (S): N 115.993 115.993 118.836 -2.843 RESID 14 (S): CA 58.010 58.010 56.757 1.253 RESID 14 (S): CB 63.227 63.227 64.481 -1.254 RESID 14 (S): H 8.301 8.301 8.265 0.036 RESID 15 (K): N 123.610 123.610 120.673 2.937 RESID 15 (K): CA 55.871 55.871 57.629 -1.758 RESID 15 (K): CB 32.035 32.035 30.779 1.256 RESID 15 (K): H 8.319 8.319 8.591 -0.272 RESID 18 (K): CB 32.178 32.178 33.833 -1.655 RESID 19 (R): N 121.722 121.722 121.942 -0.220 RESID 19 (R): CA 55.272 55.272 55.462 -0.190 RESID 19 (R): CB 30.231 30.231 31.697 -1.466 RESID 19 (R): H 8.327 8.327 8.117 0.210 RESID 20 (S): N 116.915 116.915 120.267 -3.352 RESID 20 (S): CA 56.632 56.632 58.627 -1.995 RESID 20 (S): CB 63.767 63.767 63.770 -0.003 RESID 20 (S): H 8.455 8.455 8.602 -0.147 RESID 21 (R): N 128.321 128.321 123.199 5.122 RESID 21 (R): CA 56.363 56.363 56.250 0.113 RESID 21 (R): CB 27.800 27.800 30.424 -2.624 RESID 21 (R): H 10.106 10.106 8.790 1.316 RESID 22 (W): N 122.075 122.075 120.804 1.271 RESID 22 (W): CA 57.297 57.297 56.861 0.436 RESID 22 (W): CB 28.494 28.494 28.653 -0.159 RESID 22 (W): H 8.077 8.077 8.091 -0.014 RESID 23 (N): N 122.985 122.985 120.597 2.388 RESID 23 (N): CA 53.861 53.861 53.592 0.269 RESID 23 (N): CB 38.205 38.205 39.522 -1.317 RESID 23 (N): H 8.817 8.817 8.245 0.572 RESID 24 (Q): N 122.244 122.244 115.755 6.489 RESID 24 (Q): CA 55.338 55.338 56.224 -0.886 RESID 24 (Q): CB 28.621 28.621 29.002 -0.381 RESID 24 (Q): H 8.795 8.795 8.372 0.423 RESID 25 (D): N 122.220 122.220 122.441 -0.221 RESID 25 (D): CA 53.994 53.994 54.268 -0.274 RESID 25 (D): CB 40.463 40.463 42.032 -1.569 RESID 25 (D): H 8.612 8.612 8.009 0.603 RESID 26 (T): N 114.228 114.228 117.277 -3.049 RESID 26 (T): CA 61.524 61.524 60.395 1.129 RESID 26 (T): CB 69.198 69.198 71.284 -2.086 RESID 26 (T): H 8.158 8.158 8.405 -0.247 RESID 27 (M): N 121.829 121.829 116.166 5.663 RESID 27 (M): CA 55.546 55.546 56.310 -0.764 RESID 27 (M): CB 31.644 31.644 33.145 -1.501 RESID 27 (M): H 8.438 8.438 8.276 0.162 RESID 30 (K): CA 55.776 55.776 58.249 -2.473 RESID 30 (K): CB 32.174 32.174 32.757 -0.583 RESID 31 (T): N 116.696 116.696 108.150 8.546 RESID 31 (T): CA 61.760 61.760 62.012 -0.252 RESID 31 (T): CB 69.262 69.262 69.884 -0.622 RESID 31 (T): H 8.214 8.214 7.979 0.235 RESID 32 (V): N 124.581 124.581 123.600 0.981 RESID 32 (V): CA 61.964 61.964 62.382 -0.418 RESID 32 (V): H 8.262 8.262 7.713 0.549 RESID 33 (I): N 128.095 128.095 120.525 7.570 RESID 33 (I): CA 57.573 57.573 57.389 0.184 RESID 33 (I): H 8.606 8.606 7.896 0.710 RESID 34 (P): CA 63.255 63.255 62.752 0.503 RESID 34 (P): CB 31.086 31.086 32.556 -1.470 RESID 35 (G): N 110.169 110.169 106.964 3.205 RESID 35 (G): CA 44.668 44.668 45.091 -0.423 RESID 35 (G): H 8.468 8.468 8.291 0.177 RESID 36 (M): N 121.185 121.185 118.447 2.738 RESID 36 (M): HA 4.833 4.833 4.867 -0.034 RESID 36 (M): CA 52.739 52.739 55.818 -3.079 RESID 36 (M): CB 32.162 32.162 33.444 -1.282 RESID 36 (M): H 8.235 8.235 8.575 -0.340 RESID 38 (T): N 113.487 113.487 112.935 0.552 RESID 38 (T): H 8.286 8.286 8.599 -0.313 RESID 39 (V): CA 61.780 61.780 63.114 -1.334 RESID 40 (I): N 127.358 127.358 126.916 0.442 RESID 40 (I): CB 36.993 36.993 38.865 -1.872 RESID 40 (I): H 8.254 8.254 7.993 0.261 RESID 42 (P): CA 62.198 62.198 63.206 -1.008 RESID 42 (P): CB 31.440 31.440 31.147 0.293 RESID 43 (G): N 107.143 107.143 112.606 -5.463 RESID 43 (G): CA 45.443 45.443 44.726 0.717 RESID 43 (G): H 8.405 8.405 8.491 -0.086 RESID 44 (L): N 120.813 120.813 120.518 0.295 RESID 44 (L): CA 54.142 54.142 53.880 0.262 RESID 44 (L): H 8.148 8.148 7.751 0.397 RESID 45 (T): N 113.080 113.080 113.003 0.077 RESID 45 (T): CA 60.668 60.668 60.896 -0.228 RESID 45 (T): CB 70.540 70.540 71.056 -0.516 RESID 45 (T): H 8.571 8.571 8.362 0.209 RESID 46 (R): N 120.920 120.920 124.030 -3.110 RESID 46 (R): CA 59.422 59.422 58.703 0.719 RESID 46 (R): CB 28.617 28.617 29.274 -0.657 RESID 46 (R): H 8.814 8.814 8.949 -0.135 RESID 47 (E): N 119.131 119.131 118.975 0.156 RESID 47 (E): CA 59.797 59.797 59.669 0.128 RESID 47 (E): CB 28.200 28.200 28.653 -0.453 RESID 47 (E): H 8.836 8.836 8.708 0.128 RESID 48 (Q): N 119.702 119.702 119.708 -0.006 RESID 48 (Q): CA 57.803 57.803 58.648 -0.845 RESID 48 (Q): CB 28.555 28.555 28.303 0.252 RESID 48 (Q): H 7.758 7.758 7.881 -0.123 RESID 49 (E): N 122.252 122.252 120.262 1.990 RESID 49 (E): CA 59.663 59.663 59.621 0.042 RESID 49 (E): CB 28.792 28.792 29.423 -0.631 RESID 49 (E): H 8.885 8.885 8.594 0.291 RESID 50 (R): N 118.823 118.823 118.775 0.048 RESID 50 (R): CA 57.785 57.785 58.215 -0.430 RESID 50 (R): CB 27.889 27.889 29.427 -1.538 RESID 50 (R): H 7.925 7.925 7.621 0.304 RESID 51 (A): N 119.205 119.205 123.129 -3.924 RESID 51 (A): CA 54.557 54.557 55.044 -0.487 RESID 51 (A): CB 17.465 17.465 18.235 -0.770 RESID 51 (A): H 7.978 7.978 8.034 -0.056 RESID 52 (Y): N 119.802 119.802 119.837 -0.035 RESID 52 (Y): CA 61.401 61.401 61.229 0.172 RESID 52 (Y): H 7.976 7.976 8.190 -0.214 RESID 53 (I): N 118.566 118.566 118.437 0.129 RESID 53 (I): CA 63.981 63.981 62.193 1.788 RESID 53 (I): CB 37.334 37.334 37.264 0.070 RESID 53 (I): H 7.934 7.934 7.857 0.077 RESID 54 (V): N 121.327 121.327 118.678 2.649 RESID 54 (V): HA 3.531 3.531 4.068 -0.537 RESID 54 (V): CA 66.363 66.363 65.162 1.201 RESID 54 (V): H 8.563 8.563 8.544 0.019 RESID 55 (Q): N 119.475 119.475 120.333 -0.858 RESID 55 (Q): CA 59.584 59.584 59.026 0.558 RESID 55 (Q): CB 27.312 27.312 28.665 -1.353 RESID 55 (Q): H 8.207 8.207 8.072 0.135 RESID 56 (L): N 120.914 120.914 118.514 2.400 RESID 56 (L): H 7.780 7.780 7.292 0.488 RESID 57 (Q): N 122.652 122.652 118.695 3.957 RESID 57 (Q): CA 58.722 58.722 58.788 -0.066 RESID 57 (Q): H 8.363 8.363 7.577 0.786 RESID 58 (I): N 120.955 120.955 121.284 -0.329 RESID 58 (I): CA 66.631 66.631 66.022 0.609 RESID 58 (I): H 8.876 8.876 8.636 0.240 RESID 59 (E): N 122.355 122.355 119.469 2.886 RESID 59 (E): CA 59.308 59.308 59.600 -0.292 RESID 59 (E): CB 29.193 29.193 29.071 0.122 RESID 59 (E): H 8.365 8.365 8.458 -0.093 RESID 61 (L): CA 57.885 57.885 58.211 -0.326 RESID 62 (T): N 115.812 115.812 115.167 0.645 RESID 62 (T): HA 3.804 3.804 3.875 -0.071 RESID 62 (T): CA 67.067 67.067 67.076 -0.009 RESID 62 (T): CB 68.378 68.378 68.530 -0.152 RESID 62 (T): H 8.417 8.417 8.321 0.096 RESID 65 (L): N 118.411 118.411 115.370 3.041 RESID 65 (L): CA 56.765 56.765 57.365 -0.600 RESID 65 (L): H 8.196 8.196 7.667 0.529 RESID 66 (R): N 119.024 119.024 118.007 1.017 RESID 66 (R): CA 57.751 57.751 58.442 -0.691 RESID 66 (R): CB 29.682 29.682 30.607 -0.925 RESID 66 (R): H 8.199 8.199 8.147 0.052 RESID 67 (T): N 109.711 109.711 109.592 0.119 RESID 67 (T): HA 4.357 4.357 4.425 -0.068 RESID 67 (T): CA 62.199 62.199 61.730 0.469 RESID 67 (T): CB 70.266 70.266 70.018 0.248 RESID 67 (T): H 7.993 7.993 8.086 -0.093 RESID 68 (G): N 110.782 110.782 110.915 -0.133 RESID 68 (G): CA 45.519 45.519 45.005 0.514 RESID 68 (G): H 8.065 8.065 7.959 0.106 RESID 69 (D): N 121.620 121.620 119.991 1.629 RESID 69 (D): CA 53.196 53.196 53.833 -0.637 RESID 69 (D): CB 39.719 39.719 40.791 -1.072 RESID 69 (D): H 8.096 8.096 7.822 0.274 RESID 70 (L): N 120.862 120.862 126.103 -5.241 RESID 70 (L): CA 54.820 54.820 54.480 0.340 RESID 70 (L): H 8.023 8.023 7.704 0.319 RESID 71 (G): N 108.143 108.143 107.844 0.299 RESID 71 (G): CA 45.026 45.026 44.466 0.560 RESID 71 (G): H 8.433 8.433 8.113 0.320 RESID 72 (I): N 121.288 121.288 124.545 -3.257 RESID 72 (I): CA 58.132 58.132 57.357 0.775 RESID 72 (I): CB 37.749 37.749 38.120 -0.370 RESID 72 (I): H 7.863 7.863 8.254 -0.391 RESID 73 (P): HA 4.665 4.665 4.737 -0.072 RESID 73 (P): CA 61.094 61.094 61.396 -0.302 RESID 74 (P): CA 62.599 62.599 63.298 -0.699 RESID 74 (P): CB 31.140 31.140 31.940 -0.800 RESID 75 (N): N 119.457 119.457 118.949 0.508 RESID 75 (N): HA 4.972 4.972 4.583 0.389 RESID 75 (N): CA 50.708 50.708 52.941 -2.233 RESID 75 (N): CB 38.220 38.220 38.162 0.058 RESID 75 (N): H 8.476 8.476 8.491 -0.015 RESID 76 (P): HA 4.331 4.331 4.605 -0.274 RESID 76 (P): CA 63.643 63.643 62.752 0.891 RESID 76 (P): CB 31.191 31.191 32.600 -1.409 RESID 77 (E): N 118.567 118.567 120.039 -1.472 RESID 77 (E): HA 4.223 4.223 4.364 -0.141 RESID 77 (E): CA 56.457 56.457 55.759 0.698 RESID 77 (E): CB 28.811 28.811 30.554 -1.743 RESID 77 (E): H 8.491 8.491 8.321 0.170 RESID 78 (D): N 120.557 120.557 119.811 0.746 RESID 78 (D): CA 54.073 54.073 55.350 -1.277 RESID 78 (D): CB 40.455 40.455 40.759 -0.304 RESID 78 (D): H 8.015 8.015 8.453 -0.438 RESID 79 (R): N 121.090 121.090 121.111 -0.021 RESID 79 (R): CA 55.406 55.406 57.726 -2.320 RESID 79 (R): CB 29.636 29.636 30.442 -0.806 RESID 79 (R): H 8.120 8.120 8.275 -0.155 RESID 80 (S): N 118.342 118.342 116.120 2.222 RESID 80 (S): HA 4.704 4.704 4.824 -0.120 RESID 80 (S): CA 56.232 56.232 56.349 -0.117 RESID 80 (S): CB 62.761 62.761 64.136 -1.375 RESID 80 (S): H 8.337 8.337 7.897 0.440 RESID 81 (P): CA 62.870 62.870 62.566 0.304 RESID 81 (P): CB 31.134 31.134 32.362 -1.228 RESID 82 (S): N 117.424 117.424 116.943 0.481 RESID 82 (S): HA 4.726 4.726 4.523 0.203 RESID 82 (S): CA 55.808 55.808 57.444 -1.636 RESID 82 (S): CB 62.903 62.903 63.179 -0.276 RESID 82 (S): H 8.358 8.358 8.255 0.103 RESID 83 (P): CA 62.778 62.778 63.483 -0.705 RESID 84 (E): N 122.184 122.184 124.402 -2.218 RESID 84 (E): HA 4.539 4.539 4.447 0.093 RESID 84 (E): CA 53.934 53.934 56.674 -2.740 RESID 84 (E): CB 28.861 28.861 29.483 -0.622 RESID 84 (E): H 8.295 8.295 8.686 -0.391 RESID 85 (P): CA 62.675 62.675 63.659 -0.984 RESID 85 (P): CB 31.123 31.123 31.795 -0.672 RESID 86 (I): N 120.522 120.522 120.063 0.459 RESID 86 (I): CA 60.553 60.553 60.487 0.066 RESID 86 (I): CB 38.305 38.305 37.331 0.974 RESID 86 (I): H 8.052 8.052 7.668 0.384 RESID 87 (Y): N 123.178 123.178 128.808 -5.630 RESID 87 (Y): HA 4.905 4.905 4.729 0.176 RESID 87 (Y): CA 56.744 56.744 57.458 -0.714 RESID 87 (Y): CB 39.324 39.324 41.732 -2.408 RESID 87 (Y): H 8.272 8.272 8.479 -0.207 RESID 88 (N): N 120.123 120.123 124.438 -4.315 RESID 88 (N): HA 4.801 4.801 4.711 0.090 RESID 88 (N): CA 51.734 51.734 52.618 -0.884 RESID 88 (N): CB 38.209 38.209 38.689 -0.480 RESID 88 (N): H 8.466 8.466 8.212 0.254 RESID 89 (S): N 115.872 115.872 119.111 -3.239 RESID 89 (S): HA 4.276 4.276 4.277 -0.001 RESID 89 (S): CA 59.589 59.589 59.855 -0.266 RESID 89 (S): CB 62.695 62.695 63.761 -1.066 RESID 89 (S): H 8.460 8.460 8.572 -0.112 RESID 90 (E): CA 56.320 56.320 57.010 -0.690 RESID 90 (E): CB 29.074 29.074 29.741 -0.667 RESID 91 (G): N 108.520 108.520 106.670 1.850 RESID 91 (G): CA 45.175 45.175 44.547 0.628 RESID 91 (G): H 8.245 8.245 7.526 0.719 RESID 92 (K): N 120.880 120.880 121.509 -0.629 RESID 92 (K): CA 55.393 55.393 56.680 -1.287 RESID 92 (K): CB 32.047 32.047 33.221 -1.174 RESID 92 (K): H 8.022 8.022 8.584 -0.562 RESID 93 (R): N 123.484 123.484 119.572 3.912 RESID 93 (R): HA 4.230 4.230 4.580 -0.350 RESID 93 (R): CA 55.894 55.894 55.220 0.674 RESID 93 (R): CB 30.480 30.480 31.629 -1.149 RESID 93 (R): H 8.476 8.476 7.737 0.739 RESID 94 (L): N 124.336 124.336 120.618 3.718 RESID 94 (L): HA 4.323 4.323 4.581 -0.258 RESID 94 (L): CA 54.606 54.606 53.695 0.911 RESID 94 (L): H 8.391 8.391 8.164 0.227 RESID 95 (N): N 119.662 119.662 118.864 0.798 RESID 95 (N): HA 4.793 4.793 4.805 -0.012 RESID 95 (N): CA 52.490 52.490 53.943 -1.453 RESID 95 (N): CB 38.070 38.070 38.540 -0.470 RESID 95 (N): H 8.533 8.533 8.542 -0.009 RESID 96 (T): N 114.180 114.180 119.107 -4.927 RESID 96 (T): CA 62.469 62.469 62.542 -0.073 RESID 96 (T): H 8.128 8.128 8.314 -0.186 RESID 97 (R): N 122.577 122.577 122.372 0.205 RESID 97 (R): CA 58.053 58.053 59.685 -1.632 RESID 97 (R): H 8.626 8.626 8.666 -0.040 RESID 98 (E): N 121.594 121.594 121.350 0.244 RESID 98 (E): CA 58.320 58.320 59.805 -1.485 RESID 98 (E): H 8.607 8.607 8.616 -0.009 RESID 100 (R): CA 58.113 58.113 60.098 -1.985 RESID 101 (T): N 115.806 115.806 116.536 -0.730 RESID 101 (T): HA 3.987 3.987 4.026 -0.039 RESID 101 (T): CA 64.627 64.627 66.900 -2.273 RESID 101 (T): H 8.091 8.091 7.981 0.110 RESID 102 (R): N 122.017 122.017 120.638 1.379 RESID 102 (R): CA 60.055 60.055 59.773 0.282 RESID 102 (R): H 8.430 8.430 8.444 -0.014 RESID 103 (K): N 117.689 117.689 119.764 -2.075 RESID 103 (K): CA 58.573 58.573 58.201 0.372 RESID 103 (K): H 7.975 7.975 8.259 -0.284 RESID 104 (K): N 119.765 119.765 119.844 -0.079 RESID 104 (K): CA 58.500 58.500 58.691 -0.191 RESID 104 (K): CB 31.083 31.083 31.772 -0.689 RESID 104 (K): H 7.674 7.674 7.560 0.114 RESID 105 (L): N 120.812 120.812 118.953 1.859 RESID 105 (L): CA 57.813 57.813 58.122 -0.309 RESID 105 (L): H 8.120 8.120 7.908 0.212 RESID 106 (E): N 118.877 118.877 118.885 -0.008 RESID 106 (E): CA 59.150 59.150 59.746 -0.596 RESID 106 (E): CB 29.012 29.012 29.195 -0.183 RESID 106 (E): H 8.707 8.707 8.010 0.697 RESID 107 (E): N 122.176 122.176 118.942 3.234 RESID 107 (E): H 8.357 8.357 8.225 0.132 RESID 108 (E): N 121.565 121.565 119.744 1.821 RESID 108 (E): H 8.322 8.322 8.078 0.244 RESID 109 (R): N 118.431 118.431 119.924 -1.493 RESID 109 (R): H 8.613 8.613 8.250 0.363 RESID 110 (H): N 119.577 119.577 118.463 1.114 RESID 110 (H): CA 60.031 60.031 59.258 0.773 RESID 110 (H): H 8.541 8.541 8.650 -0.109 RESID 111 (N): N 119.551 119.551 118.489 1.062 RESID 111 (N): CB 36.981 36.981 38.334 -1.353 RESID 111 (N): H 8.401 8.401 8.209 0.192 RESID 112 (L): N 121.995 121.995 119.973 2.022 RESID 112 (L): CA 57.434 57.434 57.726 -0.292 RESID 112 (L): H 8.088 8.088 7.623 0.465 RESID 113 (I): N 121.510 121.510 120.887 0.623 RESID 113 (I): CA 65.489 65.489 64.797 0.691 RESID 113 (I): H 8.527 8.527 8.648 -0.121 RESID 114 (T): N 115.127 115.127 115.854 -0.727 RESID 114 (T): HA 3.748 3.748 3.981 -0.233 RESID 114 (T): CA 66.173 66.173 67.788 -1.615 RESID 114 (T): CB 68.210 68.210 68.300 -0.090 RESID 114 (T): H 8.102 8.102 8.483 -0.381 RESID 115 (E): N 123.316 123.316 122.103 1.213 RESID 115 (E): CA 58.663 58.663 59.227 -0.564 RESID 115 (E): CB 28.390 28.390 29.567 -1.177 RESID 115 (E): H 7.473 7.473 7.541 -0.068 RESID 116 (M): N 119.934 119.934 119.909 0.025 RESID 116 (M): CA 56.561 56.561 59.237 -2.676 RESID 116 (M): H 8.442 8.442 8.540 -0.098 RESID 117 (V): N 117.688 117.688 119.882 -2.194 RESID 117 (V): HA 3.946 3.946 4.195 -0.249 RESID 117 (V): CA 61.989 61.989 66.180 -4.191 RESID 117 (V): H 8.332 8.332 8.648 -0.316 RESID 118 (A): N 120.568 120.568 121.924 -1.356 RESID 118 (A): HA 4.173 4.173 4.143 0.030 RESID 118 (A): CA 53.531 53.531 54.871 -1.340 RESID 118 (A): CB 17.606 17.606 18.661 -1.055 RESID 118 (A): H 7.143 7.143 7.504 -0.361 RESID 119 (L): N 118.032 118.032 118.188 -0.156 RESID 119 (L): CA 56.245 56.245 56.518 -0.273 RESID 119 (L): H 7.585 7.585 8.087 -0.502 RESID 120 (N): N 115.407 115.407 115.609 -0.202 RESID 120 (N): HA 5.065 5.065 5.139 -0.074 RESID 120 (N): CA 49.613 49.613 50.062 -0.449 RESID 120 (N): CB 38.651 38.651 39.908 -1.257 RESID 120 (N): H 8.512 8.512 8.141 0.371 RESID 121 (P): HA 4.711 4.711 4.564 0.147 RESID 121 (P): CA 63.796 63.796 64.605 -0.809 RESID 121 (P): CB 31.383 31.383 32.345 -0.962 RESID 122 (D): N 115.768 115.768 117.505 -1.737 RESID 122 (D): CA 53.863 53.863 53.739 0.124 RESID 122 (D): CB 40.647 40.647 41.564 -0.917 RESID 122 (D): H 7.676 7.676 8.001 -0.325 RESID 123 (F): N 122.733 122.733 121.658 1.075 RESID 123 (F): HA 4.181 4.181 4.389 -0.208 RESID 123 (F): CA 58.501 58.501 58.756 -0.255 RESID 123 (F): CB 38.660 38.660 39.643 -0.983 RESID 123 (F): H 7.989 7.989 7.442 0.547 RESID 124 (K): N 129.392 129.392 128.606 0.786 RESID 124 (K): HA 4.592 4.592 4.367 0.225 RESID 124 (K): CA 51.210 51.210 51.974 -0.763 RESID 124 (K): CB 31.495 31.495 31.887 -0.392 RESID 124 (K): H 7.686 7.686 8.305 -0.619 RESID 125 (P): HA 4.139 4.139 4.172 -0.033 RESID 125 (P): CA 60.556 60.556 61.256 -0.700 RESID 126 (P): HA 4.771 4.771 4.334 0.437 RESID 126 (P): CA 62.246 62.246 62.923 -0.677 RESID 126 (P): CB 31.352 31.352 32.256 -0.904 RESID 127 (A): N 123.830 123.830 123.131 0.699 RESID 127 (A): HA 4.105 4.105 4.152 -0.047 RESID 127 (A): CA 54.149 54.149 54.024 0.125 RESID 127 (A): CB 18.076 18.076 19.004 -0.928 RESID 127 (A): H 8.691 8.691 8.427 0.264 RESID 128 (D): N 112.954 112.954 117.916 -4.962 RESID 128 (D): CA 53.203 53.203 53.858 -0.655 RESID 128 (D): CB 39.728 39.728 39.852 -0.124 RESID 128 (D): H 8.403 8.403 8.208 0.195 RESID 129 (Y): N 121.200 121.200 121.892 -0.692 RESID 129 (Y): CA 57.918 57.918 58.624 -0.707 RESID 129 (Y): CB 38.075 38.075 38.755 -0.680 RESID 129 (Y): H 7.650 7.650 7.442 0.208 RESID 130 (K): N 129.878 129.878 130.314 -0.436 RESID 130 (K): HA 4.361 4.361 4.465 -0.104 RESID 130 (K): CA 52.063 52.063 52.030 0.033 RESID 130 (K): CB 32.565 32.565 32.108 0.457 RESID 130 (K): H 7.784 7.784 8.003 -0.219 RESID 132 (P): CA 62.394 62.394 63.102 -0.708 RESID 132 (P): CB 29.945 29.945 31.826 -1.881 RESID 133 (A): N 124.238 124.238 123.497 0.741 RESID 133 (A): HA 4.293 4.293 3.990 0.303 RESID 133 (A): CA 52.004 52.004 53.029 -1.026 RESID 133 (A): CB 18.521 18.521 17.901 0.620 RESID 133 (A): H 8.375 8.375 8.331 0.044 N HA C CA CB H RESID 4 (G): 2.043 ----- ----- 0.503 ----- -0.111 RESID 5 (A): 0.282 0.344 ----- -0.493 0.570 0.017 RESID 6 (N): -1.664 0.166 ----- -0.526 -0.248 -0.246 RESID 7 (A): -1.855 -0.279 ----- 0.581 -2.385 0.055 RESID 8 (T): -1.091 0.047 ----- -0.827 0.071 0.037 RESID 9 (P): ----- ----- ----- 0.165 -1.564 ----- RESID 10 (L): 1.029 -0.216 ----- 0.035 ----- -0.049 RESID 11 (D): 0.982 ----- ----- 0.365 -1.368 0.129 RESID 12 (F): 2.472 ----- ----- -0.364 -0.713 -0.083 RESID 13 (P): ----- ----- ----- -0.469 -0.944 ----- RESID 14 (S): -2.843 ----- ----- 1.253 -1.254 0.036 RESID 15 (K): 2.937 ----- ----- -1.758 1.256 -0.272 RESID 18 (K): ----- ----- ----- ----- -1.655 ----- RESID 19 (R): -0.220 ----- ----- -0.190 -1.466 0.210 RESID 20 (S): -3.352 ----- ----- -1.995 -0.003 -0.147 RESID 21 (R): 5.122 ----- ----- 0.113 -2.624 1.316 RESID 22 (W): 1.271 ----- ----- 0.436 -0.159 -0.014 RESID 23 (N): 2.388 ----- ----- 0.269 -1.317 0.572 RESID 24 (Q): 6.489 ----- ----- -0.886 -0.381 0.423 RESID 25 (D): -0.221 ----- ----- -0.274 -1.569 0.603 RESID 26 (T): -3.049 ----- ----- 1.129 -2.086 -0.247 RESID 27 (M): 5.663 ----- ----- -0.764 -1.501 0.162 RESID 30 (K): ----- ----- ----- -2.473 -0.583 ----- RESID 31 (T): 8.546 ----- ----- -0.252 -0.622 0.235 RESID 32 (V): 0.981 ----- ----- -0.418 ----- 0.549 RESID 33 (I): 7.570 ----- ----- 0.184 ----- 0.710 RESID 34 (P): ----- ----- ----- 0.503 -1.470 ----- RESID 35 (G): 3.205 ----- ----- -0.423 ----- 0.177 RESID 36 (M): 2.738 -0.034 ----- -3.079 -1.282 -0.340 RESID 38 (T): 0.552 ----- ----- ----- ----- -0.313 RESID 39 (V): ----- ----- ----- -1.334 ----- ----- RESID 40 (I): 0.442 ----- ----- ----- -1.872 0.261 RESID 42 (P): ----- ----- ----- -1.008 0.293 ----- RESID 43 (G): -5.463 ----- ----- 0.717 ----- -0.086 RESID 44 (L): 0.295 ----- ----- 0.262 ----- 0.397 RESID 45 (T): 0.077 ----- ----- -0.228 -0.516 0.209 RESID 46 (R): -3.110 ----- ----- 0.719 -0.657 -0.135 RESID 47 (E): 0.156 ----- ----- 0.128 -0.453 0.128 RESID 48 (Q): -0.006 ----- ----- -0.845 0.252 -0.123 RESID 49 (E): 1.990 ----- ----- 0.042 -0.631 0.291 RESID 50 (R): 0.048 ----- ----- -0.430 -1.538 0.304 RESID 51 (A): -3.924 ----- ----- -0.487 -0.770 -0.056 RESID 52 (Y): -0.035 ----- ----- 0.172 ----- -0.214 RESID 53 (I): 0.129 ----- ----- 1.788 0.070 0.077 RESID 54 (V): 2.649 -0.537 ----- 1.201 ----- 0.019 RESID 55 (Q): -0.858 ----- ----- 0.558 -1.353 0.135 RESID 56 (L): 2.400 ----- ----- ----- ----- 0.488 RESID 57 (Q): 3.957 ----- ----- -0.066 ----- 0.786 RESID 58 (I): -0.329 ----- ----- 0.609 ----- 0.240 RESID 59 (E): 2.886 ----- ----- -0.292 0.122 -0.093 RESID 61 (L): ----- ----- ----- -0.326 ----- ----- RESID 62 (T): 0.645 -0.071 ----- -0.009 -0.152 0.096 RESID 65 (L): 3.041 ----- ----- -0.600 ----- 0.529 RESID 66 (R): 1.017 ----- ----- -0.691 -0.925 0.052 RESID 67 (T): 0.119 -0.068 ----- 0.469 0.248 -0.093 RESID 68 (G): -0.133 ----- ----- 0.514 ----- 0.106 RESID 69 (D): 1.629 ----- ----- -0.637 -1.072 0.274 RESID 70 (L): -5.241 ----- ----- 0.340 ----- 0.319 RESID 71 (G): 0.299 ----- ----- 0.560 ----- 0.320 RESID 72 (I): -3.257 ----- ----- 0.775 -0.370 -0.391 RESID 73 (P): ----- -0.072 ----- -0.302 ----- ----- RESID 74 (P): ----- ----- ----- -0.699 -0.800 ----- RESID 75 (N): 0.508 0.389 ----- -2.233 0.058 -0.015 RESID 76 (P): ----- -0.274 ----- 0.891 -1.409 ----- RESID 77 (E): -1.472 -0.141 ----- 0.698 -1.743 0.170 RESID 78 (D): 0.746 ----- ----- -1.277 -0.304 -0.438 RESID 79 (R): -0.021 ----- ----- -2.320 -0.806 -0.155 RESID 80 (S): 2.222 -0.120 ----- -0.117 -1.375 0.440 RESID 81 (P): ----- ----- ----- 0.304 -1.228 ----- RESID 82 (S): 0.481 0.203 ----- -1.636 -0.276 0.103 RESID 83 (P): ----- ----- ----- -0.705 ----- ----- RESID 84 (E): -2.218 0.093 ----- -2.740 -0.622 -0.391 RESID 85 (P): ----- ----- ----- -0.984 -0.672 ----- RESID 86 (I): 0.459 ----- ----- 0.066 0.974 0.384 RESID 87 (Y): -5.630 0.176 ----- -0.714 -2.408 -0.207 RESID 88 (N): -4.315 0.090 ----- -0.884 -0.480 0.254 RESID 89 (S): -3.239 -0.001 ----- -0.266 -1.066 -0.112 RESID 90 (E): ----- ----- ----- -0.690 -0.667 ----- RESID 91 (G): 1.850 ----- ----- 0.628 ----- 0.719 RESID 92 (K): -0.629 ----- ----- -1.287 -1.174 -0.562 RESID 93 (R): 3.912 -0.350 ----- 0.674 -1.149 0.739 RESID 94 (L): 3.718 -0.258 ----- 0.911 ----- 0.227 RESID 95 (N): 0.798 -0.012 ----- -1.453 -0.470 -0.009 RESID 96 (T): -4.927 ----- ----- -0.073 ----- -0.186 RESID 97 (R): 0.205 ----- ----- -1.632 ----- -0.040 RESID 98 (E): 0.244 ----- ----- -1.485 ----- -0.009 RESID 100 (R): ----- ----- ----- -1.985 ----- ----- RESID 101 (T): -0.730 -0.039 ----- -2.273 ----- 0.110 RESID 102 (R): 1.379 ----- ----- 0.282 ----- -0.014 RESID 103 (K): -2.075 ----- ----- 0.372 ----- -0.284 RESID 104 (K): -0.079 ----- ----- -0.191 -0.689 0.114 RESID 105 (L): 1.859 ----- ----- -0.309 ----- 0.212 RESID 106 (E): -0.008 ----- ----- -0.596 -0.183 0.697 RESID 107 (E): 3.234 ----- ----- ----- ----- 0.132 RESID 108 (E): 1.821 ----- ----- ----- ----- 0.244 RESID 109 (R): -1.493 ----- ----- ----- ----- 0.363 RESID 110 (H): 1.114 ----- ----- 0.773 ----- -0.109 RESID 111 (N): 1.062 ----- ----- ----- -1.353 0.192 RESID 112 (L): 2.022 ----- ----- -0.292 ----- 0.465 RESID 113 (I): 0.623 ----- ----- 0.691 ----- -0.121 RESID 114 (T): -0.727 -0.233 ----- -1.615 -0.090 -0.381 RESID 115 (E): 1.213 ----- ----- -0.564 -1.177 -0.068 RESID 116 (M): 0.025 ----- ----- -2.676 ----- -0.098 RESID 117 (V): -2.194 -0.249 ----- -4.191 ----- -0.316 RESID 118 (A): -1.356 0.030 ----- -1.340 -1.055 -0.361 RESID 119 (L): -0.156 ----- ----- -0.273 ----- -0.502 RESID 120 (N): -0.202 -0.074 ----- -0.449 -1.257 0.371 RESID 121 (P): ----- 0.147 ----- -0.809 -0.962 ----- RESID 122 (D): -1.737 ----- ----- 0.124 -0.917 -0.325 RESID 123 (F): 1.075 -0.208 ----- -0.255 -0.983 0.547 RESID 124 (K): 0.786 0.225 ----- -0.763 -0.392 -0.619 RESID 125 (P): ----- -0.033 ----- -0.700 ----- ----- RESID 126 (P): ----- 0.437 ----- -0.677 -0.904 ----- RESID 127 (A): 0.699 -0.047 ----- 0.125 -0.928 0.264 RESID 128 (D): -4.962 ----- ----- -0.655 -0.124 0.195 RESID 129 (Y): -0.692 ----- ----- -0.707 -0.680 0.208 RESID 130 (K): -0.436 -0.104 ----- 0.033 0.457 -0.219 RESID 132 (P): ----- ----- ----- -0.708 -1.881 ----- RESID 133 (A): 0.741 0.303 ----- -1.026 0.620 0.044 DATA CS_STAT_INFO N RMS: 2.671 ppm Count: 100 Average Difference: -0.397 +/- 2.654 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 36 Average Difference: 0.015 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 112 Average Difference: 0.415 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 79 Average Difference: 0.762 +/- 0.772 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 100 Average Difference: -0.095 +/- 0.333 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 114.162 4.119 RESID 3 (T): HA 4.220 4.220 4.464 -0.244 RESID 3 (T): CA 61.481 61.481 62.127 -0.645 RESID 3 (T): CB 69.427 69.427 69.698 -0.271 RESID 3 (T): H 8.283 8.283 8.589 -0.306 RESID 4 (G): N 111.418 111.418 109.705 1.713 RESID 4 (G): CA 44.811 44.811 45.606 -0.795 RESID 4 (G): H 8.445 8.445 7.752 0.693 RESID 5 (A): N 123.764 123.764 123.077 0.687 RESID 5 (A): HA 4.324 4.324 4.025 0.299 RESID 5 (A): CA 52.237 52.237 52.495 -0.258 RESID 5 (A): CB 18.688 18.688 18.227 0.461 RESID 5 (A): H 8.229 8.229 8.315 -0.086 RESID 6 (N): N 117.534 117.534 117.390 0.144 RESID 6 (N): HA 4.672 4.672 4.747 -0.075 RESID 6 (N): CA 52.760 52.760 52.790 -0.030 RESID 6 (N): CB 38.294 38.294 39.064 -0.770 RESID 6 (N): H 8.426 8.426 8.366 0.060 RESID 7 (A): N 124.230 124.230 123.399 0.831 RESID 7 (A): HA 4.375 4.375 4.515 -0.140 RESID 7 (A): CA 52.033 52.033 51.437 0.596 RESID 7 (A): CB 18.611 18.611 19.869 -1.258 RESID 7 (A): H 8.171 8.171 8.196 -0.025 RESID 8 (T): N 116.291 116.291 117.084 -0.793 RESID 8 (T): HA 4.613 4.613 4.553 0.060 RESID 8 (T): CA 59.445 59.445 60.205 -0.760 RESID 8 (T): CB 69.200 69.200 69.087 0.113 RESID 8 (T): H 8.211 8.211 8.174 0.037 RESID 9 (P): CA 62.885 62.885 62.543 0.342 RESID 9 (P): CB 31.241 31.241 32.546 -1.305 RESID 10 (L): N 121.874 121.874 122.600 -0.726 RESID 10 (L): HA 4.257 4.257 4.111 0.146 RESID 10 (L): CA 54.751 54.751 54.384 0.367 RESID 10 (L): H 8.245 8.245 8.182 0.063 RESID 11 (D): N 120.266 120.266 118.831 1.435 RESID 11 (D): CA 53.652 53.652 55.614 -1.962 RESID 11 (D): CB 40.760 40.760 40.868 -0.108 RESID 11 (D): H 8.091 8.091 7.888 0.203 RESID 12 (F): N 121.243 121.243 118.579 2.664 RESID 12 (F): CA 55.502 55.502 53.842 1.660 RESID 12 (F): CB 38.370 38.370 38.221 0.149 RESID 12 (F): H 8.058 8.058 7.225 0.833 RESID 13 (P): CA 63.035 63.035 63.635 -0.600 RESID 13 (P): CB 31.024 31.024 31.998 -0.974 RESID 14 (S): N 115.993 115.993 118.900 -2.907 RESID 14 (S): CA 58.010 58.010 57.105 0.905 RESID 14 (S): CB 63.227 63.227 64.168 -0.941 RESID 14 (S): H 8.301 8.301 8.163 0.138 RESID 15 (K): N 123.610 123.610 120.773 2.837 RESID 15 (K): CA 55.871 55.871 57.548 -1.677 RESID 15 (K): CB 32.035 32.035 30.805 1.230 RESID 15 (K): H 8.319 8.319 8.603 -0.284 RESID 18 (K): CB 32.178 32.178 33.846 -1.669 RESID 19 (R): N 121.722 121.722 121.962 -0.240 RESID 19 (R): CA 55.272 55.272 55.458 -0.186 RESID 19 (R): CB 30.231 30.231 31.709 -1.478 RESID 19 (R): H 8.327 8.327 8.117 0.210 RESID 20 (S): N 116.915 116.915 120.300 -3.385 RESID 20 (S): CA 56.632 56.632 58.590 -1.958 RESID 20 (S): CB 63.767 63.767 63.769 -0.002 RESID 20 (S): H 8.455 8.455 8.604 -0.149 RESID 21 (R): N 128.321 128.321 123.120 5.201 RESID 21 (R): CA 56.363 56.363 56.252 0.112 RESID 21 (R): CB 27.800 27.800 30.419 -2.619 RESID 21 (R): H 10.106 10.106 8.788 1.318 RESID 22 (W): N 122.075 122.075 120.800 1.275 RESID 22 (W): CA 57.297 57.297 56.864 0.433 RESID 22 (W): CB 28.494 28.494 28.656 -0.162 RESID 22 (W): H 8.077 8.077 8.094 -0.017 RESID 23 (N): N 122.985 122.985 120.477 2.508 RESID 23 (N): CA 53.861 53.861 53.414 0.447 RESID 23 (N): CB 38.205 38.205 39.769 -1.564 RESID 23 (N): H 8.817 8.817 8.401 0.416 RESID 24 (Q): N 122.244 122.244 114.927 7.317 RESID 24 (Q): CA 55.338 55.338 55.906 -0.568 RESID 24 (Q): CB 28.621 28.621 30.003 -1.382 RESID 24 (Q): H 8.795 8.795 8.383 0.412 RESID 25 (D): N 122.220 122.220 120.845 1.375 RESID 25 (D): CA 53.994 53.994 53.772 0.222 RESID 25 (D): CB 40.463 40.463 42.652 -2.189 RESID 25 (D): H 8.612 8.612 7.970 0.642 RESID 26 (T): N 114.228 114.228 117.777 -3.549 RESID 26 (T): CA 61.524 61.524 61.535 -0.011 RESID 26 (T): CB 69.198 69.198 69.918 -0.720 RESID 26 (T): H 8.158 8.158 8.715 -0.557 RESID 27 (M): N 121.829 121.829 118.091 3.738 RESID 27 (M): CA 55.546 55.546 56.189 -0.643 RESID 27 (M): CB 31.644 31.644 31.384 0.260 RESID 27 (M): H 8.438 8.438 8.481 -0.043 RESID 30 (K): CA 55.776 55.776 57.255 -1.479 RESID 30 (K): CB 32.174 32.174 31.731 0.443 RESID 31 (T): N 116.696 116.696 113.807 2.889 RESID 31 (T): CA 61.760 61.760 61.470 0.290 RESID 31 (T): CB 69.262 69.262 69.499 -0.237 RESID 31 (T): H 8.214 8.214 8.148 0.066 RESID 32 (V): N 124.581 124.581 124.850 -0.269 RESID 32 (V): CA 61.964 61.964 60.911 1.053 RESID 32 (V): H 8.262 8.262 8.568 -0.306 RESID 33 (I): N 128.095 128.095 128.148 -0.053 RESID 33 (I): CA 57.573 57.573 57.644 -0.071 RESID 33 (I): H 8.606 8.606 8.447 0.159 RESID 34 (P): CA 63.255 63.255 62.881 0.374 RESID 34 (P): CB 31.086 31.086 32.314 -1.228 RESID 35 (G): N 110.169 110.169 109.484 0.685 RESID 35 (G): CA 44.668 44.668 45.245 -0.577 RESID 35 (G): H 8.468 8.468 8.499 -0.031 RESID 36 (M): N 121.185 121.185 122.810 -1.625 RESID 36 (M): HA 4.833 4.833 4.855 -0.022 RESID 36 (M): CA 52.739 52.739 51.526 1.213 RESID 36 (M): CB 32.162 32.162 34.271 -2.109 RESID 36 (M): H 8.235 8.235 8.019 0.216 RESID 38 (T): N 113.487 113.487 115.460 -1.973 RESID 38 (T): H 8.286 8.286 8.160 0.126 RESID 39 (V): CA 61.780 61.780 62.910 -1.130 RESID 40 (I): N 127.358 127.358 126.485 0.873 RESID 40 (I): CB 36.993 36.993 37.509 -0.516 RESID 40 (I): H 8.254 8.254 8.199 0.055 RESID 42 (P): CA 62.198 62.198 63.162 -0.964 RESID 42 (P): CB 31.440 31.440 31.005 0.435 RESID 43 (G): N 107.143 107.143 112.695 -5.552 RESID 43 (G): CA 45.443 45.443 44.889 0.554 RESID 43 (G): H 8.405 8.405 8.299 0.106 RESID 44 (L): N 120.813 120.813 120.479 0.334 RESID 44 (L): CA 54.142 54.142 53.868 0.274 RESID 44 (L): H 8.148 8.148 7.878 0.270 RESID 45 (T): N 113.080 113.080 112.552 0.528 RESID 45 (T): CA 60.668 60.668 60.857 -0.189 RESID 45 (T): CB 70.540 70.540 70.441 0.099 RESID 45 (T): H 8.571 8.571 8.315 0.256 RESID 46 (R): N 120.920 120.920 124.333 -3.413 RESID 46 (R): CA 59.422 59.422 58.803 0.619 RESID 46 (R): CB 28.617 28.617 29.275 -0.658 RESID 46 (R): H 8.814 8.814 8.897 -0.083 RESID 47 (E): N 119.131 119.131 119.024 0.107 RESID 47 (E): CA 59.797 59.797 59.705 0.093 RESID 47 (E): CB 28.200 28.200 28.575 -0.375 RESID 47 (E): H 8.836 8.836 8.673 0.163 RESID 48 (Q): N 119.702 119.702 119.392 0.310 RESID 48 (Q): CA 57.803 57.803 58.790 -0.987 RESID 48 (Q): CB 28.555 28.555 28.170 0.385 RESID 48 (Q): H 7.758 7.758 8.113 -0.355 RESID 49 (E): N 122.252 122.252 120.270 1.982 RESID 49 (E): CA 59.663 59.663 59.602 0.061 RESID 49 (E): CB 28.792 28.792 29.406 -0.614 RESID 49 (E): H 8.885 8.885 8.567 0.318 RESID 50 (R): N 118.823 118.823 118.761 0.062 RESID 50 (R): CA 57.785 57.785 58.196 -0.411 RESID 50 (R): CB 27.889 27.889 29.434 -1.545 RESID 50 (R): H 7.925 7.925 7.616 0.309 RESID 51 (A): N 119.205 119.205 123.162 -3.957 RESID 51 (A): CA 54.557 54.557 55.033 -0.476 RESID 51 (A): CB 17.465 17.465 18.228 -0.763 RESID 51 (A): H 7.978 7.978 8.031 -0.053 RESID 52 (Y): N 119.802 119.802 119.727 0.075 RESID 52 (Y): CA 61.401 61.401 61.742 -0.341 RESID 52 (Y): H 7.976 7.976 8.163 -0.187 RESID 53 (I): N 118.566 118.566 118.514 0.052 RESID 53 (I): CA 63.981 63.981 62.198 1.783 RESID 53 (I): CB 37.334 37.334 37.381 -0.047 RESID 53 (I): H 7.934 7.934 7.889 0.045 RESID 54 (V): N 121.327 121.327 117.818 3.509 RESID 54 (V): HA 3.531 3.531 3.747 -0.216 RESID 54 (V): CA 66.363 66.363 65.536 0.827 RESID 54 (V): H 8.563 8.563 8.546 0.017 RESID 55 (Q): N 119.475 119.475 120.487 -1.012 RESID 55 (Q): CA 59.584 59.584 59.071 0.513 RESID 55 (Q): CB 27.312 27.312 28.672 -1.360 RESID 55 (Q): H 8.207 8.207 8.115 0.092 RESID 56 (L): N 120.914 120.914 117.445 3.469 RESID 56 (L): H 7.780 7.780 7.361 0.419 RESID 57 (Q): N 122.652 122.652 118.893 3.759 RESID 57 (Q): CA 58.722 58.722 58.279 0.443 RESID 57 (Q): H 8.363 8.363 7.473 0.890 RESID 58 (I): N 120.955 120.955 121.953 -0.998 RESID 58 (I): CA 66.631 66.631 66.218 0.413 RESID 58 (I): H 8.876 8.876 8.675 0.201 RESID 59 (E): N 122.355 122.355 118.818 3.537 RESID 59 (E): CA 59.308 59.308 59.514 -0.206 RESID 59 (E): CB 29.193 29.193 28.994 0.199 RESID 59 (E): H 8.365 8.365 8.498 -0.133 RESID 61 (L): CA 57.885 57.885 58.019 -0.134 RESID 62 (T): N 115.812 115.812 114.566 1.246 RESID 62 (T): HA 3.804 3.804 3.953 -0.149 RESID 62 (T): CA 67.067 67.067 67.326 -0.259 RESID 62 (T): CB 68.378 68.378 68.357 0.021 RESID 62 (T): H 8.417 8.417 8.343 0.074 RESID 65 (L): N 118.411 118.411 115.358 3.053 RESID 65 (L): CA 56.765 56.765 57.371 -0.606 RESID 65 (L): H 8.196 8.196 7.677 0.519 RESID 66 (R): N 119.024 119.024 117.923 1.101 RESID 66 (R): CA 57.751 57.751 58.457 -0.706 RESID 66 (R): CB 29.682 29.682 30.564 -0.882 RESID 66 (R): H 8.199 8.199 8.100 0.099 RESID 67 (T): N 109.711 109.711 109.629 0.082 RESID 67 (T): HA 4.357 4.357 4.457 -0.100 RESID 67 (T): CA 62.199 62.199 62.190 0.009 RESID 67 (T): CB 70.266 70.266 70.305 -0.039 RESID 67 (T): H 7.993 7.993 8.115 -0.122 RESID 68 (G): N 110.782 110.782 110.929 -0.147 RESID 68 (G): CA 45.519 45.519 45.081 0.438 RESID 68 (G): H 8.065 8.065 7.928 0.137 RESID 69 (D): N 121.620 121.620 120.553 1.067 RESID 69 (D): CA 53.196 53.196 53.937 -0.741 RESID 69 (D): CB 39.719 39.719 40.455 -0.736 RESID 69 (D): H 8.096 8.096 7.832 0.264 RESID 70 (L): N 120.862 120.862 122.283 -1.421 RESID 70 (L): CA 54.820 54.820 54.066 0.754 RESID 70 (L): H 8.023 8.023 7.529 0.494 RESID 71 (G): N 108.143 108.143 106.379 1.764 RESID 71 (G): CA 45.026 45.026 44.697 0.329 RESID 71 (G): H 8.433 8.433 7.499 0.934 RESID 72 (I): N 121.288 121.288 122.812 -1.524 RESID 72 (I): CA 58.132 58.132 57.484 0.648 RESID 72 (I): CB 37.749 37.749 37.135 0.614 RESID 72 (I): H 7.863 7.863 8.168 -0.305 RESID 73 (P): HA 4.665 4.665 4.817 -0.152 RESID 73 (P): CA 61.094 61.094 61.010 0.084 RESID 74 (P): CA 62.599 62.599 64.251 -1.652 RESID 74 (P): CB 31.140 31.140 32.004 -0.864 RESID 75 (N): N 119.457 119.457 118.607 0.850 RESID 75 (N): HA 4.972 4.972 4.946 0.026 RESID 75 (N): CA 50.708 50.708 51.062 -0.354 RESID 75 (N): CB 38.220 38.220 38.445 -0.225 RESID 75 (N): H 8.476 8.476 8.092 0.384 RESID 76 (P): HA 4.331 4.331 4.537 -0.206 RESID 76 (P): CA 63.643 63.643 62.688 0.955 RESID 76 (P): CB 31.191 31.191 33.675 -2.484 RESID 77 (E): N 118.567 118.567 121.197 -2.630 RESID 77 (E): HA 4.223 4.223 4.319 -0.096 RESID 77 (E): CA 56.457 56.457 57.651 -1.194 RESID 77 (E): CB 28.811 28.811 30.110 -1.299 RESID 77 (E): H 8.491 8.491 8.690 -0.199 RESID 78 (D): N 120.557 120.557 115.988 4.569 RESID 78 (D): CA 54.073 54.073 53.648 0.425 RESID 78 (D): CB 40.455 40.455 41.434 -0.978 RESID 78 (D): H 8.015 8.015 7.997 0.018 RESID 79 (R): N 121.090 121.090 119.929 1.161 RESID 79 (R): CA 55.406 55.406 56.351 -0.945 RESID 79 (R): CB 29.636 29.636 31.030 -1.395 RESID 79 (R): H 8.120 8.120 8.270 -0.150 RESID 80 (S): N 118.342 118.342 117.819 0.523 RESID 80 (S): HA 4.704 4.704 4.818 -0.114 RESID 80 (S): CA 56.232 56.232 56.610 -0.378 RESID 80 (S): CB 62.761 62.761 63.255 -0.494 RESID 80 (S): H 8.337 8.337 7.709 0.628 RESID 81 (P): CA 62.870 62.870 63.427 -0.557 RESID 81 (P): CB 31.134 31.134 32.123 -0.990 RESID 82 (S): N 117.424 117.424 117.921 -0.497 RESID 82 (S): HA 4.726 4.726 4.667 0.059 RESID 82 (S): CA 55.808 55.808 56.508 -0.700 RESID 82 (S): CB 62.903 62.903 64.138 -1.235 RESID 82 (S): H 8.358 8.358 8.261 0.097 RESID 83 (P): CA 62.778 62.778 62.880 -0.102 RESID 84 (E): N 122.184 122.184 123.577 -1.393 RESID 84 (E): HA 4.539 4.539 4.601 -0.062 RESID 84 (E): CA 53.934 53.934 54.876 -0.942 RESID 84 (E): CB 28.861 28.861 30.739 -1.878 RESID 84 (E): H 8.295 8.295 8.620 -0.325 RESID 85 (P): CA 62.675 62.675 62.587 0.088 RESID 85 (P): CB 31.123 31.123 32.257 -1.134 RESID 86 (I): N 120.522 120.522 118.587 1.935 RESID 86 (I): CA 60.553 60.553 61.718 -1.165 RESID 86 (I): CB 38.305 38.305 37.445 0.860 RESID 86 (I): H 8.052 8.052 8.299 -0.247 RESID 87 (Y): N 123.178 123.178 128.948 -5.770 RESID 87 (Y): HA 4.905 4.905 4.547 0.358 RESID 87 (Y): CA 56.744 56.744 58.237 -1.493 RESID 87 (Y): CB 39.324 39.324 40.048 -0.724 RESID 87 (Y): H 8.272 8.272 8.722 -0.450 RESID 88 (N): N 120.123 120.123 119.065 1.058 RESID 88 (N): HA 4.801 4.801 4.854 -0.053 RESID 88 (N): CA 51.734 51.734 52.766 -1.032 RESID 88 (N): CB 38.209 38.209 39.480 -1.270 RESID 88 (N): H 8.466 8.466 8.322 0.144 RESID 89 (S): N 115.872 115.872 118.671 -2.799 RESID 89 (S): HA 4.276 4.276 4.319 -0.043 RESID 89 (S): CA 59.589 59.589 60.181 -0.592 RESID 89 (S): CB 62.695 62.695 63.658 -0.963 RESID 89 (S): H 8.460 8.460 8.704 -0.244 RESID 90 (E): CA 56.320 56.320 55.152 1.168 RESID 90 (E): CB 29.074 29.074 29.889 -0.815 RESID 91 (G): N 108.520 108.520 109.569 -1.049 RESID 91 (G): CA 45.175 45.175 44.812 0.363 RESID 91 (G): H 8.245 8.245 8.052 0.193 RESID 92 (K): N 120.880 120.880 119.203 1.677 RESID 92 (K): CA 55.393 55.393 56.634 -1.241 RESID 92 (K): CB 32.047 32.047 32.100 -0.053 RESID 92 (K): H 8.022 8.022 8.367 -0.345 RESID 93 (R): N 123.484 123.484 120.826 2.658 RESID 93 (R): HA 4.230 4.230 4.427 -0.197 RESID 93 (R): CA 55.894 55.894 56.319 -0.425 RESID 93 (R): CB 30.480 30.480 30.781 -0.301 RESID 93 (R): H 8.476 8.476 8.361 0.115 RESID 94 (L): N 124.336 124.336 120.991 3.345 RESID 94 (L): HA 4.323 4.323 4.396 -0.073 RESID 94 (L): CA 54.606 54.606 55.354 -0.748 RESID 94 (L): H 8.391 8.391 7.713 0.678 RESID 95 (N): N 119.662 119.662 117.502 2.160 RESID 95 (N): HA 4.793 4.793 4.686 0.107 RESID 95 (N): CA 52.490 52.490 53.951 -1.461 RESID 95 (N): CB 38.070 38.070 38.334 -0.264 RESID 95 (N): H 8.533 8.533 8.375 0.158 RESID 96 (T): N 114.180 114.180 115.986 -1.806 RESID 96 (T): CA 62.469 62.469 64.387 -1.918 RESID 96 (T): H 8.128 8.128 8.576 -0.448 RESID 97 (R): N 122.577 122.577 120.714 1.863 RESID 97 (R): CA 58.053 58.053 59.542 -1.489 RESID 97 (R): H 8.626 8.626 8.367 0.259 RESID 98 (E): N 121.594 121.594 120.638 0.956 RESID 98 (E): CA 58.320 58.320 59.648 -1.328 RESID 98 (E): H 8.607 8.607 8.804 -0.197 RESID 100 (R): CA 58.113 58.113 60.074 -1.961 RESID 101 (T): N 115.806 115.806 116.572 -0.766 RESID 101 (T): HA 3.987 3.987 3.976 0.011 RESID 101 (T): CA 64.627 64.627 66.665 -2.038 RESID 101 (T): H 8.091 8.091 7.989 0.102 RESID 102 (R): N 122.017 122.017 120.566 1.451 RESID 102 (R): CA 60.055 60.055 59.847 0.208 RESID 102 (R): H 8.430 8.430 8.412 0.018 RESID 103 (K): N 117.689 117.689 119.779 -2.090 RESID 103 (K): CA 58.573 58.573 58.220 0.353 RESID 103 (K): H 7.975 7.975 8.268 -0.293 RESID 104 (K): N 119.765 119.765 119.846 -0.081 RESID 104 (K): CA 58.500 58.500 58.694 -0.194 RESID 104 (K): CB 31.083 31.083 31.776 -0.693 RESID 104 (K): H 7.674 7.674 7.568 0.106 RESID 105 (L): N 120.812 120.812 118.961 1.851 RESID 105 (L): CA 57.813 57.813 58.128 -0.315 RESID 105 (L): H 8.120 8.120 7.913 0.207 RESID 106 (E): N 118.877 118.877 118.895 -0.018 RESID 106 (E): CA 59.150 59.150 59.761 -0.612 RESID 106 (E): CB 29.012 29.012 29.224 -0.212 RESID 106 (E): H 8.707 8.707 8.021 0.686 RESID 107 (E): N 122.176 122.176 118.958 3.218 RESID 107 (E): H 8.357 8.357 8.238 0.119 RESID 108 (E): N 121.565 121.565 119.716 1.849 RESID 108 (E): H 8.322 8.322 8.041 0.281 RESID 109 (R): N 118.431 118.431 119.916 -1.485 RESID 109 (R): H 8.613 8.613 8.243 0.370 RESID 110 (H): N 119.577 119.577 118.440 1.137 RESID 110 (H): CA 60.031 60.031 59.218 0.813 RESID 110 (H): H 8.541 8.541 8.638 -0.097 RESID 111 (N): N 119.551 119.551 118.469 1.082 RESID 111 (N): CB 36.981 36.981 38.328 -1.347 RESID 111 (N): H 8.401 8.401 8.198 0.203 RESID 112 (L): N 121.995 121.995 119.953 2.042 RESID 112 (L): CA 57.434 57.434 57.704 -0.270 RESID 112 (L): H 8.088 8.088 7.607 0.481 RESID 113 (I): N 121.510 121.510 120.744 0.766 RESID 113 (I): CA 65.489 65.489 64.594 0.895 RESID 113 (I): H 8.527 8.527 8.597 -0.070 RESID 114 (T): N 115.127 115.127 116.043 -0.916 RESID 114 (T): HA 3.748 3.748 3.908 -0.160 RESID 114 (T): CA 66.173 66.173 67.615 -1.442 RESID 114 (T): CB 68.210 68.210 68.437 -0.227 RESID 114 (T): H 8.102 8.102 8.419 -0.317 RESID 115 (E): N 123.316 123.316 122.123 1.193 RESID 115 (E): CA 58.663 58.663 59.225 -0.562 RESID 115 (E): CB 28.390 28.390 29.573 -1.183 RESID 115 (E): H 7.473 7.473 7.516 -0.043 RESID 116 (M): N 119.934 119.934 120.156 -0.222 RESID 116 (M): CA 56.561 56.561 59.245 -2.684 RESID 116 (M): H 8.442 8.442 8.457 -0.015 RESID 117 (V): N 117.688 117.688 119.841 -2.153 RESID 117 (V): HA 3.946 3.946 4.096 -0.150 RESID 117 (V): CA 61.989 61.989 66.159 -4.170 RESID 117 (V): H 8.332 8.332 8.618 -0.286 RESID 118 (A): N 120.568 120.568 121.886 -1.318 RESID 118 (A): HA 4.173 4.173 4.135 0.038 RESID 118 (A): CA 53.531 53.531 54.895 -1.365 RESID 118 (A): CB 17.606 17.606 18.686 -1.080 RESID 118 (A): H 7.143 7.143 7.519 -0.376 RESID 119 (L): N 118.032 118.032 118.194 -0.162 RESID 119 (L): CA 56.245 56.245 56.522 -0.277 RESID 119 (L): H 7.585 7.585 8.084 -0.499 RESID 120 (N): N 115.407 115.407 115.600 -0.193 RESID 120 (N): HA 5.065 5.065 5.141 -0.076 RESID 120 (N): CA 49.613 49.613 50.065 -0.452 RESID 120 (N): CB 38.651 38.651 39.910 -1.259 RESID 120 (N): H 8.512 8.512 8.139 0.373 RESID 121 (P): HA 4.711 4.711 4.571 0.140 RESID 121 (P): CA 63.796 63.796 64.603 -0.807 RESID 121 (P): CB 31.383 31.383 32.349 -0.966 RESID 122 (D): N 115.768 115.768 117.503 -1.735 RESID 122 (D): CA 53.863 53.863 53.734 0.129 RESID 122 (D): CB 40.647 40.647 41.568 -0.921 RESID 122 (D): H 7.676 7.676 8.004 -0.328 RESID 123 (F): N 122.733 122.733 121.666 1.067 RESID 123 (F): HA 4.181 4.181 4.383 -0.202 RESID 123 (F): CA 58.501 58.501 58.757 -0.256 RESID 123 (F): CB 38.660 38.660 39.636 -0.976 RESID 123 (F): H 7.989 7.989 7.445 0.544 RESID 124 (K): N 129.392 129.392 128.613 0.779 RESID 124 (K): HA 4.592 4.592 4.378 0.214 RESID 124 (K): CA 51.210 51.210 51.977 -0.768 RESID 124 (K): CB 31.495 31.495 31.892 -0.397 RESID 124 (K): H 7.686 7.686 8.300 -0.614 RESID 125 (P): HA 4.139 4.139 4.156 -0.017 RESID 125 (P): CA 60.556 60.556 61.249 -0.693 RESID 126 (P): HA 4.771 4.771 4.335 0.436 RESID 126 (P): CA 62.246 62.246 62.953 -0.708 RESID 126 (P): CB 31.352 31.352 32.187 -0.835 RESID 127 (A): N 123.830 123.830 123.490 0.340 RESID 127 (A): HA 4.105 4.105 4.149 -0.044 RESID 127 (A): CA 54.149 54.149 54.181 -0.032 RESID 127 (A): CB 18.076 18.076 18.949 -0.873 RESID 127 (A): H 8.691 8.691 8.485 0.206 RESID 128 (D): N 112.954 112.954 117.075 -4.121 RESID 128 (D): CA 53.203 53.203 53.987 -0.784 RESID 128 (D): CB 39.728 39.728 40.197 -0.469 RESID 128 (D): H 8.403 8.403 8.206 0.197 RESID 129 (Y): N 121.200 121.200 122.429 -1.229 RESID 129 (Y): CA 57.918 57.918 58.886 -0.968 RESID 129 (Y): CB 38.075 38.075 38.429 -0.354 RESID 129 (Y): H 7.650 7.650 7.353 0.297 RESID 130 (K): N 129.878 129.878 129.631 0.247 RESID 130 (K): HA 4.361 4.361 4.382 -0.021 RESID 130 (K): CA 52.063 52.063 52.391 -0.328 RESID 130 (K): CB 32.565 32.565 33.171 -0.606 RESID 130 (K): H 7.784 7.784 8.232 -0.448 RESID 132 (P): CA 62.394 62.394 63.960 -1.566 RESID 132 (P): CB 29.945 29.945 32.069 -2.124 RESID 133 (A): N 124.238 124.238 121.883 2.355 RESID 133 (A): HA 4.293 4.293 4.666 -0.373 RESID 133 (A): CA 52.004 52.004 51.550 0.454 RESID 133 (A): CB 18.521 18.521 20.655 -2.134 RESID 133 (A): H 8.375 8.375 7.795 0.580 N HA C CA CB H RESID 4 (G): 1.713 ----- ----- -0.795 ----- 0.693 RESID 5 (A): 0.687 0.299 ----- -0.258 0.461 -0.086 RESID 6 (N): 0.144 -0.075 ----- -0.030 -0.770 0.060 RESID 7 (A): 0.831 -0.140 ----- 0.596 -1.258 -0.025 RESID 8 (T): -0.793 0.060 ----- -0.760 0.113 0.037 RESID 9 (P): ----- ----- ----- 0.342 -1.305 ----- RESID 10 (L): -0.726 0.146 ----- 0.367 ----- 0.063 RESID 11 (D): 1.435 ----- ----- -1.962 -0.108 0.203 RESID 12 (F): 2.664 ----- ----- 1.660 0.149 0.833 RESID 13 (P): ----- ----- ----- -0.600 -0.974 ----- RESID 14 (S): -2.907 ----- ----- 0.905 -0.941 0.138 RESID 15 (K): 2.837 ----- ----- -1.677 1.230 -0.284 RESID 18 (K): ----- ----- ----- ----- -1.669 ----- RESID 19 (R): -0.240 ----- ----- -0.186 -1.478 0.210 RESID 20 (S): -3.385 ----- ----- -1.958 -0.002 -0.149 RESID 21 (R): 5.201 ----- ----- 0.112 -2.619 1.318 RESID 22 (W): 1.275 ----- ----- 0.433 -0.162 -0.017 RESID 23 (N): 2.508 ----- ----- 0.447 -1.564 0.416 RESID 24 (Q): 7.317 ----- ----- -0.568 -1.382 0.412 RESID 25 (D): 1.375 ----- ----- 0.222 -2.189 0.642 RESID 26 (T): -3.549 ----- ----- -0.011 -0.720 -0.557 RESID 27 (M): 3.738 ----- ----- -0.643 0.260 -0.043 RESID 30 (K): ----- ----- ----- -1.479 0.443 ----- RESID 31 (T): 2.889 ----- ----- 0.290 -0.237 0.066 RESID 32 (V): -0.269 ----- ----- 1.053 ----- -0.306 RESID 33 (I): -0.053 ----- ----- -0.071 ----- 0.159 RESID 34 (P): ----- ----- ----- 0.374 -1.228 ----- RESID 35 (G): 0.685 ----- ----- -0.577 ----- -0.031 RESID 36 (M): -1.625 -0.022 ----- 1.213 -2.109 0.216 RESID 38 (T): -1.973 ----- ----- ----- ----- 0.126 RESID 39 (V): ----- ----- ----- -1.130 ----- ----- RESID 40 (I): 0.873 ----- ----- ----- -0.516 0.055 RESID 42 (P): ----- ----- ----- -0.964 0.435 ----- RESID 43 (G): -5.552 ----- ----- 0.554 ----- 0.106 RESID 44 (L): 0.334 ----- ----- 0.274 ----- 0.270 RESID 45 (T): 0.528 ----- ----- -0.189 0.099 0.256 RESID 46 (R): -3.413 ----- ----- 0.619 -0.658 -0.083 RESID 47 (E): 0.107 ----- ----- 0.093 -0.375 0.163 RESID 48 (Q): 0.310 ----- ----- -0.987 0.385 -0.355 RESID 49 (E): 1.982 ----- ----- 0.061 -0.614 0.318 RESID 50 (R): 0.062 ----- ----- -0.411 -1.545 0.309 RESID 51 (A): -3.957 ----- ----- -0.476 -0.763 -0.053 RESID 52 (Y): 0.075 ----- ----- -0.341 ----- -0.187 RESID 53 (I): 0.052 ----- ----- 1.783 -0.047 0.045 RESID 54 (V): 3.509 -0.216 ----- 0.827 ----- 0.017 RESID 55 (Q): -1.012 ----- ----- 0.513 -1.360 0.092 RESID 56 (L): 3.469 ----- ----- ----- ----- 0.419 RESID 57 (Q): 3.759 ----- ----- 0.443 ----- 0.890 RESID 58 (I): -0.998 ----- ----- 0.413 ----- 0.201 RESID 59 (E): 3.537 ----- ----- -0.206 0.199 -0.133 RESID 61 (L): ----- ----- ----- -0.134 ----- ----- RESID 62 (T): 1.246 -0.149 ----- -0.259 0.021 0.074 RESID 65 (L): 3.053 ----- ----- -0.606 ----- 0.519 RESID 66 (R): 1.101 ----- ----- -0.706 -0.882 0.099 RESID 67 (T): 0.082 -0.100 ----- 0.009 -0.039 -0.122 RESID 68 (G): -0.147 ----- ----- 0.438 ----- 0.137 RESID 69 (D): 1.067 ----- ----- -0.741 -0.736 0.264 RESID 70 (L): -1.421 ----- ----- 0.754 ----- 0.494 RESID 71 (G): 1.764 ----- ----- 0.329 ----- 0.934 RESID 72 (I): -1.524 ----- ----- 0.648 0.614 -0.305 RESID 73 (P): ----- -0.152 ----- 0.084 ----- ----- RESID 74 (P): ----- ----- ----- -1.652 -0.864 ----- RESID 75 (N): 0.850 0.026 ----- -0.354 -0.225 0.384 RESID 76 (P): ----- -0.206 ----- 0.955 -2.484 ----- RESID 77 (E): -2.630 -0.096 ----- -1.194 -1.299 -0.199 RESID 78 (D): 4.569 ----- ----- 0.425 -0.978 0.018 RESID 79 (R): 1.161 ----- ----- -0.945 -1.395 -0.150 RESID 80 (S): 0.523 -0.114 ----- -0.378 -0.494 0.628 RESID 81 (P): ----- ----- ----- -0.557 -0.990 ----- RESID 82 (S): -0.497 0.059 ----- -0.700 -1.235 0.097 RESID 83 (P): ----- ----- ----- -0.102 ----- ----- RESID 84 (E): -1.393 -0.062 ----- -0.942 -1.878 -0.325 RESID 85 (P): ----- ----- ----- 0.088 -1.134 ----- RESID 86 (I): 1.935 ----- ----- -1.165 0.860 -0.247 RESID 87 (Y): -5.770 0.358 ----- -1.493 -0.724 -0.450 RESID 88 (N): 1.058 -0.053 ----- -1.032 -1.270 0.144 RESID 89 (S): -2.799 -0.043 ----- -0.592 -0.963 -0.244 RESID 90 (E): ----- ----- ----- 1.168 -0.815 ----- RESID 91 (G): -1.049 ----- ----- 0.363 ----- 0.193 RESID 92 (K): 1.677 ----- ----- -1.241 -0.053 -0.345 RESID 93 (R): 2.658 -0.197 ----- -0.425 -0.301 0.115 RESID 94 (L): 3.345 -0.073 ----- -0.748 ----- 0.678 RESID 95 (N): 2.160 0.107 ----- -1.461 -0.264 0.158 RESID 96 (T): -1.806 ----- ----- -1.918 ----- -0.448 RESID 97 (R): 1.863 ----- ----- -1.489 ----- 0.259 RESID 98 (E): 0.956 ----- ----- -1.328 ----- -0.197 RESID 100 (R): ----- ----- ----- -1.961 ----- ----- RESID 101 (T): -0.766 0.011 ----- -2.038 ----- 0.102 RESID 102 (R): 1.451 ----- ----- 0.208 ----- 0.018 RESID 103 (K): -2.090 ----- ----- 0.353 ----- -0.293 RESID 104 (K): -0.081 ----- ----- -0.194 -0.693 0.106 RESID 105 (L): 1.851 ----- ----- -0.315 ----- 0.207 RESID 106 (E): -0.018 ----- ----- -0.612 -0.212 0.686 RESID 107 (E): 3.218 ----- ----- ----- ----- 0.119 RESID 108 (E): 1.849 ----- ----- ----- ----- 0.281 RESID 109 (R): -1.485 ----- ----- ----- ----- 0.370 RESID 110 (H): 1.137 ----- ----- 0.813 ----- -0.097 RESID 111 (N): 1.082 ----- ----- ----- -1.347 0.203 RESID 112 (L): 2.042 ----- ----- -0.270 ----- 0.481 RESID 113 (I): 0.766 ----- ----- 0.895 ----- -0.070 RESID 114 (T): -0.916 -0.160 ----- -1.442 -0.227 -0.317 RESID 115 (E): 1.193 ----- ----- -0.562 -1.183 -0.043 RESID 116 (M): -0.222 ----- ----- -2.684 ----- -0.015 RESID 117 (V): -2.153 -0.150 ----- -4.170 ----- -0.286 RESID 118 (A): -1.318 0.038 ----- -1.365 -1.080 -0.376 RESID 119 (L): -0.162 ----- ----- -0.277 ----- -0.499 RESID 120 (N): -0.193 -0.076 ----- -0.452 -1.259 0.373 RESID 121 (P): ----- 0.140 ----- -0.807 -0.966 ----- RESID 122 (D): -1.735 ----- ----- 0.129 -0.921 -0.328 RESID 123 (F): 1.067 -0.202 ----- -0.256 -0.976 0.544 RESID 124 (K): 0.779 0.214 ----- -0.768 -0.397 -0.614 RESID 125 (P): ----- -0.017 ----- -0.693 ----- ----- RESID 126 (P): ----- 0.436 ----- -0.708 -0.835 ----- RESID 127 (A): 0.340 -0.044 ----- -0.032 -0.873 0.206 RESID 128 (D): -4.121 ----- ----- -0.784 -0.469 0.197 RESID 129 (Y): -1.229 ----- ----- -0.968 -0.354 0.297 RESID 130 (K): 0.247 -0.021 ----- -0.328 -0.606 -0.448 RESID 132 (P): ----- ----- ----- -1.566 -2.124 ----- RESID 133 (A): 2.355 -0.373 ----- 0.454 -2.134 0.580 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 100 Average Difference: -0.425 +/- 2.236 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 36 Average Difference: 0.030 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 112 Average Difference: 0.363 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 79 Average Difference: 0.725 +/- 0.771 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 100 Average Difference: -0.097 +/- 0.350 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 115.968 2.313 RESID 3 (T): HA 4.220 4.220 4.439 -0.219 RESID 3 (T): CA 61.481 61.481 62.034 -0.553 RESID 3 (T): CB 69.427 69.427 69.101 0.326 RESID 3 (T): H 8.283 8.283 8.428 -0.145 RESID 4 (G): N 111.418 111.418 114.475 -3.057 RESID 4 (G): CA 44.811 44.811 46.061 -1.250 RESID 4 (G): H 8.445 8.445 8.902 -0.457 RESID 5 (A): N 123.764 123.764 123.234 0.530 RESID 5 (A): HA 4.324 4.324 4.453 -0.129 RESID 5 (A): CA 52.237 52.237 51.768 0.469 RESID 5 (A): CB 18.688 18.688 19.308 -0.620 RESID 5 (A): H 8.229 8.229 8.369 -0.140 RESID 6 (N): N 117.534 117.534 114.706 2.828 RESID 6 (N): HA 4.672 4.672 4.330 0.342 RESID 6 (N): CA 52.760 52.760 53.830 -1.070 RESID 6 (N): CB 38.294 38.294 37.410 0.884 RESID 6 (N): H 8.426 8.426 7.849 0.577 RESID 7 (A): N 124.230 124.230 122.834 1.396 RESID 7 (A): HA 4.375 4.375 4.386 -0.011 RESID 7 (A): CA 52.033 52.033 53.223 -1.190 RESID 7 (A): CB 18.611 18.611 19.551 -0.940 RESID 7 (A): H 8.171 8.171 8.535 -0.364 RESID 8 (T): N 116.291 116.291 113.386 2.905 RESID 8 (T): HA 4.613 4.613 4.754 -0.141 RESID 8 (T): CA 59.445 59.445 58.804 0.641 RESID 8 (T): CB 69.200 69.200 69.662 -0.462 RESID 8 (T): H 8.211 8.211 7.707 0.504 RESID 9 (P): CA 62.885 62.885 62.419 0.466 RESID 9 (P): CB 31.241 31.241 32.690 -1.449 RESID 10 (L): N 121.874 121.874 123.760 -1.886 RESID 10 (L): HA 4.257 4.257 4.081 0.176 RESID 10 (L): CA 54.751 54.751 55.108 -0.357 RESID 10 (L): H 8.245 8.245 8.212 0.033 RESID 11 (D): N 120.266 120.266 123.164 -2.898 RESID 11 (D): CA 53.652 53.652 53.972 -0.320 RESID 11 (D): CB 40.760 40.760 42.661 -1.901 RESID 11 (D): H 8.091 8.091 8.204 -0.113 RESID 12 (F): N 121.243 121.243 123.150 -1.907 RESID 12 (F): CA 55.502 55.502 54.956 0.546 RESID 12 (F): CB 38.370 38.370 39.223 -0.853 RESID 12 (F): H 8.058 8.058 8.166 -0.108 RESID 13 (P): CA 63.035 63.035 63.512 -0.477 RESID 13 (P): CB 31.024 31.024 32.053 -1.030 RESID 14 (S): N 115.993 115.993 119.265 -3.272 RESID 14 (S): CA 58.010 58.010 57.135 0.875 RESID 14 (S): CB 63.227 63.227 64.296 -1.069 RESID 14 (S): H 8.301 8.301 8.317 -0.016 RESID 15 (K): N 123.610 123.610 120.813 2.797 RESID 15 (K): CA 55.871 55.871 57.560 -1.689 RESID 15 (K): CB 32.035 32.035 30.810 1.225 RESID 15 (K): H 8.319 8.319 8.593 -0.274 RESID 18 (K): CB 32.178 32.178 33.832 -1.654 RESID 19 (R): N 121.722 121.722 121.909 -0.187 RESID 19 (R): CA 55.272 55.272 55.478 -0.206 RESID 19 (R): CB 30.231 30.231 31.689 -1.458 RESID 19 (R): H 8.327 8.327 8.123 0.204 RESID 20 (S): N 116.915 116.915 120.221 -3.306 RESID 20 (S): CA 56.632 56.632 58.681 -2.049 RESID 20 (S): CB 63.767 63.767 63.777 -0.010 RESID 20 (S): H 8.455 8.455 8.603 -0.148 RESID 21 (R): N 128.321 128.321 123.301 5.020 RESID 21 (R): CA 56.363 56.363 56.246 0.117 RESID 21 (R): CB 27.800 27.800 30.437 -2.637 RESID 21 (R): H 10.106 10.106 8.796 1.310 RESID 22 (W): N 122.075 122.075 120.798 1.277 RESID 22 (W): CA 57.297 57.297 56.858 0.439 RESID 22 (W): CB 28.494 28.494 28.651 -0.157 RESID 22 (W): H 8.077 8.077 8.091 -0.014 RESID 23 (N): N 122.985 122.985 120.006 2.979 RESID 23 (N): CA 53.861 53.861 53.235 0.626 RESID 23 (N): CB 38.205 38.205 39.408 -1.204 RESID 23 (N): H 8.817 8.817 8.240 0.577 RESID 24 (Q): N 122.244 122.244 116.520 5.724 RESID 24 (Q): CA 55.338 55.338 55.887 -0.549 RESID 24 (Q): CB 28.621 28.621 29.769 -1.148 RESID 24 (Q): H 8.795 8.795 8.691 0.104 RESID 25 (D): N 122.220 122.220 122.399 -0.179 RESID 25 (D): CA 53.994 53.994 54.183 -0.189 RESID 25 (D): CB 40.463 40.463 41.935 -1.472 RESID 25 (D): H 8.612 8.612 8.148 0.465 RESID 26 (T): N 114.228 114.228 118.852 -4.624 RESID 26 (T): CA 61.524 61.524 61.094 0.430 RESID 26 (T): CB 69.198 69.198 70.823 -1.625 RESID 26 (T): H 8.158 8.158 8.256 -0.098 RESID 27 (M): N 121.829 121.829 122.695 -0.866 RESID 27 (M): CA 55.546 55.546 54.525 1.021 RESID 27 (M): CB 31.644 31.644 33.766 -2.122 RESID 27 (M): H 8.438 8.438 8.533 -0.095 RESID 30 (K): CA 55.776 55.776 56.899 -1.123 RESID 30 (K): CB 32.174 32.174 31.834 0.340 RESID 31 (T): N 116.696 116.696 114.082 2.614 RESID 31 (T): CA 61.760 61.760 62.245 -0.485 RESID 31 (T): CB 69.262 69.262 68.634 0.628 RESID 31 (T): H 8.214 8.214 8.160 0.054 RESID 32 (V): N 124.581 124.581 128.547 -3.966 RESID 32 (V): CA 61.964 61.964 61.349 0.615 RESID 32 (V): H 8.262 8.262 8.612 -0.350 RESID 33 (I): N 128.095 128.095 130.238 -2.143 RESID 33 (I): CA 57.573 57.573 56.857 0.716 RESID 33 (I): H 8.606 8.606 8.370 0.236 RESID 34 (P): CA 63.255 63.255 62.524 0.731 RESID 34 (P): CB 31.086 31.086 32.575 -1.489 RESID 35 (G): N 110.169 110.169 108.734 1.435 RESID 35 (G): CA 44.668 44.668 44.451 0.217 RESID 35 (G): H 8.468 8.468 8.440 0.028 RESID 36 (M): N 121.185 121.185 118.928 2.257 RESID 36 (M): HA 4.833 4.833 4.958 -0.125 RESID 36 (M): CA 52.739 52.739 53.095 -0.356 RESID 36 (M): CB 32.162 32.162 34.260 -2.098 RESID 36 (M): H 8.235 8.235 8.264 -0.029 RESID 38 (T): N 113.487 113.487 111.993 1.494 RESID 38 (T): H 8.286 8.286 8.002 0.284 RESID 39 (V): CA 61.780 61.780 61.297 0.483 RESID 40 (I): N 127.358 127.358 129.763 -2.405 RESID 40 (I): CB 36.993 36.993 38.531 -1.538 RESID 40 (I): H 8.254 8.254 8.361 -0.107 RESID 42 (P): CA 62.198 62.198 62.866 -0.668 RESID 42 (P): CB 31.440 31.440 32.083 -0.642 RESID 43 (G): N 107.143 107.143 109.523 -2.380 RESID 43 (G): CA 45.443 45.443 44.877 0.566 RESID 43 (G): H 8.405 8.405 8.349 0.056 RESID 44 (L): N 120.813 120.813 118.812 2.001 RESID 44 (L): CA 54.142 54.142 53.535 0.607 RESID 44 (L): H 8.148 8.148 7.696 0.452 RESID 45 (T): N 113.080 113.080 110.068 3.012 RESID 45 (T): CA 60.668 60.668 60.644 0.024 RESID 45 (T): CB 70.540 70.540 70.798 -0.258 RESID 45 (T): H 8.571 8.571 8.199 0.372 RESID 46 (R): N 120.920 120.920 122.418 -1.498 RESID 46 (R): CA 59.422 59.422 59.180 0.242 RESID 46 (R): CB 28.617 28.617 29.562 -0.945 RESID 46 (R): H 8.814 8.814 8.946 -0.132 RESID 47 (E): N 119.131 119.131 119.095 0.036 RESID 47 (E): CA 59.797 59.797 59.642 0.155 RESID 47 (E): CB 28.200 28.200 28.672 -0.472 RESID 47 (E): H 8.836 8.836 8.651 0.185 RESID 48 (Q): N 119.702 119.702 119.541 0.161 RESID 48 (Q): CA 57.803 57.803 58.647 -0.844 RESID 48 (Q): CB 28.555 28.555 28.452 0.103 RESID 48 (Q): H 7.758 7.758 7.746 0.012 RESID 49 (E): N 122.252 122.252 120.716 1.536 RESID 49 (E): CA 59.663 59.663 59.903 -0.240 RESID 49 (E): CB 28.792 28.792 29.602 -0.810 RESID 49 (E): H 8.885 8.885 8.704 0.181 RESID 50 (R): N 118.823 118.823 118.695 0.128 RESID 50 (R): CA 57.785 57.785 58.152 -0.367 RESID 50 (R): CB 27.889 27.889 29.466 -1.577 RESID 50 (R): H 7.925 7.925 7.620 0.305 RESID 51 (A): N 119.205 119.205 123.002 -3.797 RESID 51 (A): CA 54.557 54.557 54.938 -0.381 RESID 51 (A): CB 17.465 17.465 18.145 -0.680 RESID 51 (A): H 7.978 7.978 7.993 -0.015 RESID 52 (Y): N 119.802 119.802 118.511 1.291 RESID 52 (Y): CA 61.401 61.401 61.305 0.096 RESID 52 (Y): H 7.976 7.976 8.073 -0.097 RESID 53 (I): N 118.566 118.566 118.453 0.113 RESID 53 (I): CA 63.981 63.981 62.881 1.100 RESID 53 (I): CB 37.334 37.334 37.178 0.156 RESID 53 (I): H 7.934 7.934 8.069 -0.135 RESID 54 (V): N 121.327 121.327 118.772 2.555 RESID 54 (V): HA 3.531 3.531 3.605 -0.074 RESID 54 (V): CA 66.363 66.363 66.698 -0.335 RESID 54 (V): H 8.563 8.563 8.625 -0.062 RESID 55 (Q): N 119.475 119.475 120.703 -1.228 RESID 55 (Q): CA 59.584 59.584 59.148 0.436 RESID 55 (Q): CB 27.312 27.312 28.627 -1.315 RESID 55 (Q): H 8.207 8.207 8.108 0.099 RESID 56 (L): N 120.914 120.914 119.512 1.402 RESID 56 (L): H 7.780 7.780 7.495 0.285 RESID 57 (Q): N 122.652 122.652 118.682 3.970 RESID 57 (Q): CA 58.722 58.722 58.855 -0.133 RESID 57 (Q): H 8.363 8.363 7.682 0.681 RESID 58 (I): N 120.955 120.955 121.012 -0.057 RESID 58 (I): CA 66.631 66.631 66.090 0.541 RESID 58 (I): H 8.876 8.876 8.691 0.185 RESID 59 (E): N 122.355 122.355 119.470 2.885 RESID 59 (E): CA 59.308 59.308 59.608 -0.300 RESID 59 (E): CB 29.193 29.193 29.106 0.087 RESID 59 (E): H 8.365 8.365 8.474 -0.109 RESID 61 (L): CA 57.885 57.885 58.259 -0.374 RESID 62 (T): N 115.812 115.812 115.091 0.721 RESID 62 (T): HA 3.804 3.804 3.887 -0.083 RESID 62 (T): CA 67.067 67.067 67.102 -0.035 RESID 62 (T): CB 68.378 68.378 68.541 -0.163 RESID 62 (T): H 8.417 8.417 8.336 0.081 RESID 65 (L): N 118.411 118.411 115.376 3.035 RESID 65 (L): CA 56.765 56.765 57.377 -0.612 RESID 65 (L): H 8.196 8.196 7.684 0.512 RESID 66 (R): N 119.024 119.024 118.267 0.757 RESID 66 (R): CA 57.751 57.751 58.482 -0.731 RESID 66 (R): CB 29.682 29.682 30.540 -0.858 RESID 66 (R): H 8.199 8.199 8.217 -0.018 RESID 67 (T): N 109.711 109.711 109.644 0.067 RESID 67 (T): HA 4.357 4.357 4.450 -0.093 RESID 67 (T): CA 62.199 62.199 61.340 0.859 RESID 67 (T): CB 70.266 70.266 69.966 0.300 RESID 67 (T): H 7.993 7.993 8.084 -0.091 RESID 68 (G): N 110.782 110.782 110.667 0.115 RESID 68 (G): CA 45.519 45.519 45.100 0.419 RESID 68 (G): H 8.065 8.065 7.910 0.155 RESID 69 (D): N 121.620 121.620 120.347 1.273 RESID 69 (D): CA 53.196 53.196 53.995 -0.799 RESID 69 (D): CB 39.719 39.719 40.966 -1.247 RESID 69 (D): H 8.096 8.096 7.846 0.250 RESID 70 (L): N 120.862 120.862 127.114 -6.252 RESID 70 (L): CA 54.820 54.820 55.076 -0.256 RESID 70 (L): H 8.023 8.023 7.653 0.370 RESID 71 (G): N 108.143 108.143 104.978 3.165 RESID 71 (G): CA 45.026 45.026 45.080 -0.054 RESID 71 (G): H 8.433 8.433 8.092 0.341 RESID 72 (I): N 121.288 121.288 124.109 -2.821 RESID 72 (I): CA 58.132 58.132 57.511 0.621 RESID 72 (I): CB 37.749 37.749 37.730 0.020 RESID 72 (I): H 7.863 7.863 7.768 0.095 RESID 73 (P): HA 4.665 4.665 4.683 -0.018 RESID 73 (P): CA 61.094 61.094 61.253 -0.159 RESID 74 (P): CA 62.599 62.599 63.225 -0.626 RESID 74 (P): CB 31.140 31.140 31.807 -0.667 RESID 75 (N): N 119.457 119.457 122.515 -3.058 RESID 75 (N): HA 4.972 4.972 4.882 0.090 RESID 75 (N): CA 50.708 50.708 52.249 -1.541 RESID 75 (N): CB 38.220 38.220 38.964 -0.744 RESID 75 (N): H 8.476 8.476 8.401 0.075 RESID 76 (P): HA 4.331 4.331 4.415 -0.084 RESID 76 (P): CA 63.643 63.643 63.345 0.298 RESID 76 (P): CB 31.191 31.191 31.976 -0.785 RESID 77 (E): N 118.567 118.567 120.212 -1.645 RESID 77 (E): HA 4.223 4.223 4.317 -0.094 RESID 77 (E): CA 56.457 56.457 55.915 0.542 RESID 77 (E): CB 28.811 28.811 29.798 -0.987 RESID 77 (E): H 8.491 8.491 8.000 0.491 RESID 78 (D): N 120.557 120.557 123.336 -2.779 RESID 78 (D): CA 54.073 54.073 54.467 -0.394 RESID 78 (D): CB 40.455 40.455 41.322 -0.867 RESID 78 (D): H 8.015 8.015 8.395 -0.380 RESID 79 (R): N 121.090 121.090 124.506 -3.416 RESID 79 (R): CA 55.406 55.406 54.803 0.603 RESID 79 (R): CB 29.636 29.636 31.319 -1.683 RESID 79 (R): H 8.120 8.120 8.353 -0.233 RESID 80 (S): N 118.342 118.342 116.490 1.852 RESID 80 (S): HA 4.704 4.704 4.360 0.344 RESID 80 (S): CA 56.232 56.232 57.823 -1.591 RESID 80 (S): CB 62.761 62.761 63.572 -0.811 RESID 80 (S): H 8.337 8.337 8.524 -0.187 RESID 81 (P): CA 62.870 62.870 63.127 -0.257 RESID 81 (P): CB 31.134 31.134 32.230 -1.096 RESID 82 (S): N 117.424 117.424 118.980 -1.556 RESID 82 (S): HA 4.726 4.726 4.748 -0.022 RESID 82 (S): CA 55.808 55.808 56.425 -0.618 RESID 82 (S): CB 62.903 62.903 64.182 -1.279 RESID 82 (S): H 8.358 8.358 8.203 0.155 RESID 83 (P): CA 62.778 62.778 63.912 -1.134 RESID 84 (E): N 122.184 122.184 119.066 3.118 RESID 84 (E): HA 4.539 4.539 4.757 -0.218 RESID 84 (E): CA 53.934 53.934 53.163 0.771 RESID 84 (E): CB 28.861 28.861 30.312 -1.451 RESID 84 (E): H 8.295 8.295 8.458 -0.163 RESID 85 (P): CA 62.675 62.675 63.034 -0.359 RESID 85 (P): CB 31.123 31.123 30.870 0.253 RESID 86 (I): N 120.522 120.522 119.864 0.658 RESID 86 (I): CA 60.553 60.553 60.830 -0.277 RESID 86 (I): CB 38.305 38.305 37.576 0.729 RESID 86 (I): H 8.052 8.052 7.921 0.131 RESID 87 (Y): N 123.178 123.178 126.619 -3.441 RESID 87 (Y): HA 4.905 4.905 4.392 0.513 RESID 87 (Y): CA 56.744 56.744 59.000 -2.256 RESID 87 (Y): CB 39.324 39.324 39.023 0.301 RESID 87 (Y): H 8.272 8.272 8.920 -0.648 RESID 88 (N): N 120.123 120.123 116.831 3.292 RESID 88 (N): HA 4.801 4.801 4.646 0.155 RESID 88 (N): CA 51.734 51.734 53.090 -1.356 RESID 88 (N): CB 38.209 38.209 39.321 -1.112 RESID 88 (N): H 8.466 8.466 8.042 0.424 RESID 89 (S): N 115.872 115.872 114.968 0.904 RESID 89 (S): HA 4.276 4.276 4.315 -0.039 RESID 89 (S): CA 59.589 59.589 59.267 0.322 RESID 89 (S): CB 62.695 62.695 63.602 -0.907 RESID 89 (S): H 8.460 8.460 8.568 -0.108 RESID 90 (E): CA 56.320 56.320 56.776 -0.456 RESID 90 (E): CB 29.074 29.074 29.586 -0.512 RESID 91 (G): N 108.520 108.520 108.469 0.051 RESID 91 (G): CA 45.175 45.175 45.853 -0.678 RESID 91 (G): H 8.245 8.245 8.465 -0.220 RESID 92 (K): N 120.880 120.880 122.512 -1.632 RESID 92 (K): CA 55.393 55.393 56.426 -1.033 RESID 92 (K): CB 32.047 32.047 33.063 -1.016 RESID 92 (K): H 8.022 8.022 8.633 -0.611 RESID 93 (R): N 123.484 123.484 122.227 1.257 RESID 93 (R): HA 4.230 4.230 4.408 -0.178 RESID 93 (R): CA 55.894 55.894 55.809 0.085 RESID 93 (R): CB 30.480 30.480 29.988 0.492 RESID 93 (R): H 8.476 8.476 8.064 0.412 RESID 94 (L): N 124.336 124.336 121.548 2.788 RESID 94 (L): HA 4.323 4.323 4.599 -0.276 RESID 94 (L): CA 54.606 54.606 55.016 -0.410 RESID 94 (L): H 8.391 8.391 8.138 0.253 RESID 95 (N): N 119.662 119.662 115.533 4.129 RESID 95 (N): HA 4.793 4.793 4.830 -0.037 RESID 95 (N): CA 52.490 52.490 52.626 -0.136 RESID 95 (N): CB 38.070 38.070 38.333 -0.263 RESID 95 (N): H 8.533 8.533 7.609 0.924 RESID 96 (T): N 114.180 114.180 116.864 -2.684 RESID 96 (T): CA 62.469 62.469 64.373 -1.904 RESID 96 (T): H 8.128 8.128 8.206 -0.078 RESID 97 (R): N 122.577 122.577 123.029 -0.452 RESID 97 (R): CA 58.053 58.053 59.666 -1.613 RESID 97 (R): H 8.626 8.626 8.571 0.055 RESID 98 (E): N 121.594 121.594 119.723 1.871 RESID 98 (E): CA 58.320 58.320 59.480 -1.160 RESID 98 (E): H 8.607 8.607 8.772 -0.165 RESID 100 (R): CA 58.113 58.113 59.977 -1.864 RESID 101 (T): N 115.806 115.806 116.211 -0.405 RESID 101 (T): HA 3.987 3.987 4.048 -0.061 RESID 101 (T): CA 64.627 64.627 66.460 -1.833 RESID 101 (T): H 8.091 8.091 7.955 0.136 RESID 102 (R): N 122.017 122.017 120.899 1.118 RESID 102 (R): CA 60.055 60.055 59.910 0.145 RESID 102 (R): H 8.430 8.430 8.426 0.004 RESID 103 (K): N 117.689 117.689 119.778 -2.089 RESID 103 (K): CA 58.573 58.573 58.218 0.355 RESID 103 (K): H 7.975 7.975 8.272 -0.297 RESID 104 (K): N 119.765 119.765 119.850 -0.085 RESID 104 (K): CA 58.500 58.500 58.699 -0.199 RESID 104 (K): CB 31.083 31.083 31.780 -0.697 RESID 104 (K): H 7.674 7.674 7.571 0.103 RESID 105 (L): N 120.812 120.812 118.964 1.848 RESID 105 (L): CA 57.813 57.813 58.132 -0.319 RESID 105 (L): H 8.120 8.120 7.919 0.201 RESID 106 (E): N 118.877 118.877 118.903 -0.026 RESID 106 (E): CA 59.150 59.150 59.764 -0.614 RESID 106 (E): CB 29.012 29.012 29.221 -0.209 RESID 106 (E): H 8.707 8.707 8.026 0.681 RESID 107 (E): N 122.176 122.176 118.969 3.207 RESID 107 (E): H 8.357 8.357 8.238 0.119 RESID 108 (E): N 121.565 121.565 119.713 1.852 RESID 108 (E): H 8.322 8.322 8.047 0.275 RESID 109 (R): N 118.431 118.431 119.922 -1.491 RESID 109 (R): H 8.613 8.613 8.254 0.359 RESID 110 (H): N 119.577 119.577 118.460 1.117 RESID 110 (H): CA 60.031 60.031 59.252 0.779 RESID 110 (H): H 8.541 8.541 8.655 -0.114 RESID 111 (N): N 119.551 119.551 118.482 1.069 RESID 111 (N): CB 36.981 36.981 38.332 -1.351 RESID 111 (N): H 8.401 8.401 8.203 0.198 RESID 112 (L): N 121.995 121.995 119.964 2.031 RESID 112 (L): CA 57.434 57.434 57.712 -0.278 RESID 112 (L): H 8.088 8.088 7.612 0.476 RESID 113 (I): N 121.510 121.510 120.734 0.776 RESID 113 (I): CA 65.489 65.489 64.580 0.909 RESID 113 (I): H 8.527 8.527 8.601 -0.074 RESID 114 (T): N 115.127 115.127 116.122 -0.995 RESID 114 (T): HA 3.748 3.748 3.922 -0.174 RESID 114 (T): CA 66.173 66.173 67.591 -1.418 RESID 114 (T): CB 68.210 68.210 68.388 -0.178 RESID 114 (T): H 8.102 8.102 8.425 -0.323 RESID 115 (E): N 123.316 123.316 122.133 1.183 RESID 115 (E): CA 58.663 58.663 59.220 -0.557 RESID 115 (E): CB 28.390 28.390 29.569 -1.179 RESID 115 (E): H 7.473 7.473 7.518 -0.045 RESID 116 (M): N 119.934 119.934 119.888 0.046 RESID 116 (M): CA 56.561 56.561 59.208 -2.647 RESID 116 (M): H 8.442 8.442 8.516 -0.074 RESID 117 (V): N 117.688 117.688 119.856 -2.168 RESID 117 (V): HA 3.946 3.946 4.176 -0.230 RESID 117 (V): CA 61.989 61.989 66.124 -4.135 RESID 117 (V): H 8.332 8.332 8.620 -0.288 RESID 118 (A): N 120.568 120.568 121.902 -1.334 RESID 118 (A): HA 4.173 4.173 4.137 0.036 RESID 118 (A): CA 53.531 53.531 54.858 -1.327 RESID 118 (A): CB 17.606 17.606 18.653 -1.047 RESID 118 (A): H 7.143 7.143 7.494 -0.351 RESID 119 (L): N 118.032 118.032 118.177 -0.145 RESID 119 (L): CA 56.245 56.245 56.502 -0.257 RESID 119 (L): H 7.585 7.585 8.066 -0.481 RESID 120 (N): N 115.407 115.407 115.564 -0.157 RESID 120 (N): HA 5.065 5.065 5.106 -0.041 RESID 120 (N): CA 49.613 49.613 50.027 -0.414 RESID 120 (N): CB 38.651 38.651 39.846 -1.195 RESID 120 (N): H 8.512 8.512 8.106 0.406 RESID 121 (P): HA 4.711 4.711 4.556 0.155 RESID 121 (P): CA 63.796 63.796 64.587 -0.791 RESID 121 (P): CB 31.383 31.383 32.334 -0.951 RESID 122 (D): N 115.768 115.768 117.491 -1.723 RESID 122 (D): CA 53.863 53.863 53.704 0.159 RESID 122 (D): CB 40.647 40.647 41.544 -0.897 RESID 122 (D): H 7.676 7.676 7.977 -0.301 RESID 123 (F): N 122.733 122.733 121.633 1.100 RESID 123 (F): HA 4.181 4.181 4.348 -0.167 RESID 123 (F): CA 58.501 58.501 58.721 -0.220 RESID 123 (F): CB 38.660 38.660 39.602 -0.943 RESID 123 (F): H 7.989 7.989 7.414 0.575 RESID 124 (K): N 129.392 129.392 128.590 0.802 RESID 124 (K): HA 4.592 4.592 4.367 0.225 RESID 124 (K): CA 51.210 51.210 51.959 -0.749 RESID 124 (K): CB 31.495 31.495 31.887 -0.392 RESID 124 (K): H 7.686 7.686 8.279 -0.593 RESID 125 (P): HA 4.139 4.139 4.123 0.016 RESID 125 (P): CA 60.556 60.556 61.206 -0.650 RESID 126 (P): HA 4.771 4.771 4.339 0.432 RESID 126 (P): CA 62.246 62.246 62.972 -0.726 RESID 126 (P): CB 31.352 31.352 32.180 -0.828 RESID 127 (A): N 123.830 123.830 124.549 -0.719 RESID 127 (A): HA 4.105 4.105 4.106 -0.001 RESID 127 (A): CA 54.149 54.149 54.559 -0.409 RESID 127 (A): CB 18.076 18.076 18.838 -0.762 RESID 127 (A): H 8.691 8.691 8.602 0.089 RESID 128 (D): N 112.954 112.954 115.451 -2.497 RESID 128 (D): CA 53.203 53.203 54.166 -0.963 RESID 128 (D): CB 39.728 39.728 40.204 -0.476 RESID 128 (D): H 8.403 8.403 8.403 0.000 RESID 129 (Y): N 121.200 121.200 123.096 -1.896 RESID 129 (Y): CA 57.918 57.918 59.339 -1.421 RESID 129 (Y): CB 38.075 38.075 38.704 -0.629 RESID 129 (Y): H 7.650 7.650 7.362 0.287 RESID 130 (K): N 129.878 129.878 128.981 0.897 RESID 130 (K): HA 4.361 4.361 4.411 -0.050 RESID 130 (K): CA 52.063 52.063 52.090 -0.027 RESID 130 (K): CB 32.565 32.565 32.063 0.502 RESID 130 (K): H 7.784 7.784 7.931 -0.147 RESID 132 (P): CA 62.394 62.394 63.165 -0.771 RESID 132 (P): CB 29.945 29.945 32.564 -2.619 RESID 133 (A): N 124.238 124.238 125.508 -1.270 RESID 133 (A): HA 4.293 4.293 4.414 -0.121 RESID 133 (A): CA 52.004 52.004 52.920 -0.916 RESID 133 (A): CB 18.521 18.521 19.248 -0.727 RESID 133 (A): H 8.375 8.375 8.331 0.044 N HA C CA CB H RESID 4 (G): -3.057 ----- ----- -1.250 ----- -0.457 RESID 5 (A): 0.530 -0.129 ----- 0.469 -0.620 -0.140 RESID 6 (N): 2.828 0.342 ----- -1.070 0.884 0.577 RESID 7 (A): 1.396 -0.011 ----- -1.190 -0.940 -0.364 RESID 8 (T): 2.905 -0.141 ----- 0.641 -0.462 0.504 RESID 9 (P): ----- ----- ----- 0.466 -1.449 ----- RESID 10 (L): -1.886 0.176 ----- -0.357 ----- 0.033 RESID 11 (D): -2.898 ----- ----- -0.320 -1.901 -0.113 RESID 12 (F): -1.907 ----- ----- 0.546 -0.853 -0.108 RESID 13 (P): ----- ----- ----- -0.477 -1.030 ----- RESID 14 (S): -3.272 ----- ----- 0.875 -1.069 -0.016 RESID 15 (K): 2.797 ----- ----- -1.689 1.225 -0.274 RESID 18 (K): ----- ----- ----- ----- -1.654 ----- RESID 19 (R): -0.187 ----- ----- -0.206 -1.458 0.204 RESID 20 (S): -3.306 ----- ----- -2.049 -0.010 -0.148 RESID 21 (R): 5.020 ----- ----- 0.117 -2.637 1.310 RESID 22 (W): 1.277 ----- ----- 0.439 -0.157 -0.014 RESID 23 (N): 2.979 ----- ----- 0.626 -1.204 0.577 RESID 24 (Q): 5.724 ----- ----- -0.549 -1.148 0.104 RESID 25 (D): -0.179 ----- ----- -0.189 -1.472 0.465 RESID 26 (T): -4.624 ----- ----- 0.430 -1.625 -0.098 RESID 27 (M): -0.866 ----- ----- 1.021 -2.122 -0.095 RESID 30 (K): ----- ----- ----- -1.123 0.340 ----- RESID 31 (T): 2.614 ----- ----- -0.485 0.628 0.054 RESID 32 (V): -3.966 ----- ----- 0.615 ----- -0.350 RESID 33 (I): -2.143 ----- ----- 0.716 ----- 0.236 RESID 34 (P): ----- ----- ----- 0.731 -1.489 ----- RESID 35 (G): 1.435 ----- ----- 0.217 ----- 0.028 RESID 36 (M): 2.257 -0.125 ----- -0.356 -2.098 -0.029 RESID 38 (T): 1.494 ----- ----- ----- ----- 0.284 RESID 39 (V): ----- ----- ----- 0.483 ----- ----- RESID 40 (I): -2.405 ----- ----- ----- -1.538 -0.107 RESID 42 (P): ----- ----- ----- -0.668 -0.642 ----- RESID 43 (G): -2.380 ----- ----- 0.566 ----- 0.056 RESID 44 (L): 2.001 ----- ----- 0.607 ----- 0.452 RESID 45 (T): 3.012 ----- ----- 0.024 -0.258 0.372 RESID 46 (R): -1.498 ----- ----- 0.242 -0.945 -0.132 RESID 47 (E): 0.036 ----- ----- 0.155 -0.472 0.185 RESID 48 (Q): 0.161 ----- ----- -0.844 0.103 0.012 RESID 49 (E): 1.536 ----- ----- -0.240 -0.810 0.181 RESID 50 (R): 0.128 ----- ----- -0.367 -1.577 0.305 RESID 51 (A): -3.797 ----- ----- -0.381 -0.680 -0.015 RESID 52 (Y): 1.291 ----- ----- 0.096 ----- -0.097 RESID 53 (I): 0.113 ----- ----- 1.100 0.156 -0.135 RESID 54 (V): 2.555 -0.074 ----- -0.335 ----- -0.062 RESID 55 (Q): -1.228 ----- ----- 0.436 -1.315 0.099 RESID 56 (L): 1.402 ----- ----- ----- ----- 0.285 RESID 57 (Q): 3.970 ----- ----- -0.133 ----- 0.681 RESID 58 (I): -0.057 ----- ----- 0.541 ----- 0.185 RESID 59 (E): 2.885 ----- ----- -0.300 0.087 -0.109 RESID 61 (L): ----- ----- ----- -0.374 ----- ----- RESID 62 (T): 0.721 -0.083 ----- -0.035 -0.163 0.081 RESID 65 (L): 3.035 ----- ----- -0.612 ----- 0.512 RESID 66 (R): 0.757 ----- ----- -0.731 -0.858 -0.018 RESID 67 (T): 0.067 -0.093 ----- 0.859 0.300 -0.091 RESID 68 (G): 0.115 ----- ----- 0.419 ----- 0.155 RESID 69 (D): 1.273 ----- ----- -0.799 -1.247 0.250 RESID 70 (L): -6.252 ----- ----- -0.256 ----- 0.370 RESID 71 (G): 3.165 ----- ----- -0.054 ----- 0.341 RESID 72 (I): -2.821 ----- ----- 0.621 0.020 0.095 RESID 73 (P): ----- -0.018 ----- -0.159 ----- ----- RESID 74 (P): ----- ----- ----- -0.626 -0.667 ----- RESID 75 (N): -3.058 0.090 ----- -1.541 -0.744 0.075 RESID 76 (P): ----- -0.084 ----- 0.298 -0.785 ----- RESID 77 (E): -1.645 -0.094 ----- 0.542 -0.987 0.491 RESID 78 (D): -2.779 ----- ----- -0.394 -0.867 -0.380 RESID 79 (R): -3.416 ----- ----- 0.603 -1.683 -0.233 RESID 80 (S): 1.852 0.344 ----- -1.591 -0.811 -0.187 RESID 81 (P): ----- ----- ----- -0.257 -1.096 ----- RESID 82 (S): -1.556 -0.022 ----- -0.618 -1.279 0.155 RESID 83 (P): ----- ----- ----- -1.134 ----- ----- RESID 84 (E): 3.118 -0.218 ----- 0.771 -1.451 -0.163 RESID 85 (P): ----- ----- ----- -0.359 0.253 ----- RESID 86 (I): 0.658 ----- ----- -0.277 0.729 0.131 RESID 87 (Y): -3.441 0.513 ----- -2.256 0.301 -0.648 RESID 88 (N): 3.292 0.155 ----- -1.356 -1.112 0.424 RESID 89 (S): 0.904 -0.039 ----- 0.322 -0.907 -0.108 RESID 90 (E): ----- ----- ----- -0.456 -0.512 ----- RESID 91 (G): 0.051 ----- ----- -0.678 ----- -0.220 RESID 92 (K): -1.632 ----- ----- -1.033 -1.016 -0.611 RESID 93 (R): 1.257 -0.178 ----- 0.085 0.492 0.412 RESID 94 (L): 2.788 -0.276 ----- -0.410 ----- 0.253 RESID 95 (N): 4.129 -0.037 ----- -0.136 -0.263 0.924 RESID 96 (T): -2.684 ----- ----- -1.904 ----- -0.078 RESID 97 (R): -0.452 ----- ----- -1.613 ----- 0.055 RESID 98 (E): 1.871 ----- ----- -1.160 ----- -0.165 RESID 100 (R): ----- ----- ----- -1.864 ----- ----- RESID 101 (T): -0.405 -0.061 ----- -1.833 ----- 0.136 RESID 102 (R): 1.118 ----- ----- 0.145 ----- 0.004 RESID 103 (K): -2.089 ----- ----- 0.355 ----- -0.297 RESID 104 (K): -0.085 ----- ----- -0.199 -0.697 0.103 RESID 105 (L): 1.848 ----- ----- -0.319 ----- 0.201 RESID 106 (E): -0.026 ----- ----- -0.614 -0.209 0.681 RESID 107 (E): 3.207 ----- ----- ----- ----- 0.119 RESID 108 (E): 1.852 ----- ----- ----- ----- 0.275 RESID 109 (R): -1.491 ----- ----- ----- ----- 0.359 RESID 110 (H): 1.117 ----- ----- 0.779 ----- -0.114 RESID 111 (N): 1.069 ----- ----- ----- -1.351 0.198 RESID 112 (L): 2.031 ----- ----- -0.278 ----- 0.476 RESID 113 (I): 0.776 ----- ----- 0.909 ----- -0.074 RESID 114 (T): -0.995 -0.174 ----- -1.418 -0.178 -0.323 RESID 115 (E): 1.183 ----- ----- -0.557 -1.179 -0.045 RESID 116 (M): 0.046 ----- ----- -2.647 ----- -0.074 RESID 117 (V): -2.168 -0.230 ----- -4.135 ----- -0.288 RESID 118 (A): -1.334 0.036 ----- -1.327 -1.047 -0.351 RESID 119 (L): -0.145 ----- ----- -0.257 ----- -0.481 RESID 120 (N): -0.157 -0.041 ----- -0.414 -1.195 0.406 RESID 121 (P): ----- 0.155 ----- -0.791 -0.951 ----- RESID 122 (D): -1.723 ----- ----- 0.159 -0.897 -0.301 RESID 123 (F): 1.100 -0.167 ----- -0.220 -0.943 0.575 RESID 124 (K): 0.802 0.225 ----- -0.749 -0.392 -0.593 RESID 125 (P): ----- 0.016 ----- -0.650 ----- ----- RESID 126 (P): ----- 0.432 ----- -0.726 -0.828 ----- RESID 127 (A): -0.719 -0.001 ----- -0.409 -0.762 0.089 RESID 128 (D): -2.497 ----- ----- -0.963 -0.476 0.000 RESID 129 (Y): -1.896 ----- ----- -1.421 -0.629 0.287 RESID 130 (K): 0.897 -0.050 ----- -0.027 0.502 -0.147 RESID 132 (P): ----- ----- ----- -0.771 -2.619 ----- RESID 133 (A): -1.270 -0.121 ----- -0.916 -0.727 0.044 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 100 Average Difference: -0.144 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 36 Average Difference: 0.006 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 112 Average Difference: 0.361 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 79 Average Difference: 0.745 +/- 0.770 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 100 Average Difference: -0.069 +/- 0.325 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 112.033 6.248 RESID 3 (T): HA 4.220 4.220 4.419 -0.199 RESID 3 (T): CA 61.481 61.481 61.158 0.323 RESID 3 (T): CB 69.427 69.427 70.214 -0.787 RESID 3 (T): H 8.283 8.283 7.713 0.570 RESID 4 (G): N 111.418 111.418 110.966 0.452 RESID 4 (G): CA 44.811 44.811 44.894 -0.083 RESID 4 (G): H 8.445 8.445 8.504 -0.059 RESID 5 (A): N 123.764 123.764 123.433 0.331 RESID 5 (A): HA 4.324 4.324 4.284 0.040 RESID 5 (A): CA 52.237 52.237 51.640 0.597 RESID 5 (A): CB 18.688 18.688 19.590 -0.902 RESID 5 (A): H 8.229 8.229 7.450 0.779 RESID 6 (N): N 117.534 117.534 120.440 -2.906 RESID 6 (N): HA 4.672 4.672 4.655 0.017 RESID 6 (N): CA 52.760 52.760 53.261 -0.501 RESID 6 (N): CB 38.294 38.294 38.175 0.119 RESID 6 (N): H 8.426 8.426 8.705 -0.279 RESID 7 (A): N 124.230 124.230 126.649 -2.419 RESID 7 (A): HA 4.375 4.375 4.477 -0.102 RESID 7 (A): CA 52.033 52.033 53.241 -1.208 RESID 7 (A): CB 18.611 18.611 19.703 -1.092 RESID 7 (A): H 8.171 8.171 8.145 0.026 RESID 8 (T): N 116.291 116.291 114.582 1.709 RESID 8 (T): HA 4.613 4.613 4.709 -0.096 RESID 8 (T): CA 59.445 59.445 59.692 -0.247 RESID 8 (T): CB 69.200 69.200 69.761 -0.561 RESID 8 (T): H 8.211 8.211 7.863 0.348 RESID 9 (P): CA 62.885 62.885 62.068 0.817 RESID 9 (P): CB 31.241 31.241 32.475 -1.234 RESID 10 (L): N 121.874 121.874 119.157 2.717 RESID 10 (L): HA 4.257 4.257 4.230 0.027 RESID 10 (L): CA 54.751 54.751 55.858 -1.107 RESID 10 (L): H 8.245 8.245 8.311 -0.066 RESID 11 (D): N 120.266 120.266 120.207 0.059 RESID 11 (D): CA 53.652 53.652 54.068 -0.416 RESID 11 (D): CB 40.760 40.760 40.999 -0.239 RESID 11 (D): H 8.091 8.091 8.046 0.045 RESID 12 (F): N 121.243 121.243 122.733 -1.490 RESID 12 (F): CA 55.502 55.502 54.341 1.161 RESID 12 (F): CB 38.370 38.370 38.271 0.099 RESID 12 (F): H 8.058 8.058 8.129 -0.071 RESID 13 (P): CA 63.035 63.035 63.542 -0.507 RESID 13 (P): CB 31.024 31.024 31.984 -0.960 RESID 14 (S): N 115.993 115.993 118.332 -2.339 RESID 14 (S): CA 58.010 58.010 56.538 1.472 RESID 14 (S): CB 63.227 63.227 64.340 -1.113 RESID 14 (S): H 8.301 8.301 8.113 0.188 RESID 15 (K): N 123.610 123.610 120.533 3.077 RESID 15 (K): CA 55.871 55.871 57.578 -1.707 RESID 15 (K): CB 32.035 32.035 30.766 1.269 RESID 15 (K): H 8.319 8.319 8.545 -0.226 RESID 18 (K): CB 32.178 32.178 33.844 -1.666 RESID 19 (R): N 121.722 121.722 121.948 -0.226 RESID 19 (R): CA 55.272 55.272 55.460 -0.188 RESID 19 (R): CB 30.231 30.231 31.699 -1.468 RESID 19 (R): H 8.327 8.327 8.118 0.209 RESID 20 (S): N 116.915 116.915 120.277 -3.362 RESID 20 (S): CA 56.632 56.632 58.615 -1.984 RESID 20 (S): CB 63.767 63.767 63.771 -0.004 RESID 20 (S): H 8.455 8.455 8.604 -0.149 RESID 21 (R): N 128.321 128.321 123.170 5.151 RESID 21 (R): CA 56.363 56.363 56.250 0.113 RESID 21 (R): CB 27.800 27.800 30.422 -2.622 RESID 21 (R): H 10.106 10.106 8.789 1.317 RESID 22 (W): N 122.075 122.075 120.800 1.275 RESID 22 (W): CA 57.297 57.297 56.858 0.439 RESID 22 (W): CB 28.494 28.494 28.650 -0.156 RESID 22 (W): H 8.077 8.077 8.092 -0.015 RESID 23 (N): N 122.985 122.985 120.594 2.391 RESID 23 (N): CA 53.861 53.861 53.599 0.262 RESID 23 (N): CB 38.205 38.205 39.513 -1.308 RESID 23 (N): H 8.817 8.817 8.247 0.570 RESID 24 (Q): N 122.244 122.244 116.268 5.976 RESID 24 (Q): CA 55.338 55.338 55.954 -0.616 RESID 24 (Q): CB 28.621 28.621 29.537 -0.916 RESID 24 (Q): H 8.795 8.795 8.473 0.322 RESID 25 (D): N 122.220 122.220 122.818 -0.598 RESID 25 (D): CA 53.994 53.994 54.087 -0.093 RESID 25 (D): CB 40.463 40.463 42.291 -1.828 RESID 25 (D): H 8.612 8.612 8.025 0.587 RESID 26 (T): N 114.228 114.228 117.261 -3.033 RESID 26 (T): CA 61.524 61.524 60.408 1.116 RESID 26 (T): CB 69.198 69.198 71.114 -1.916 RESID 26 (T): H 8.158 8.158 8.222 -0.064 RESID 27 (M): N 121.829 121.829 117.616 4.213 RESID 27 (M): CA 55.546 55.546 57.920 -2.374 RESID 27 (M): CB 31.644 31.644 31.999 -0.355 RESID 27 (M): H 8.438 8.438 8.479 -0.041 RESID 30 (K): CA 55.776 55.776 56.301 -0.525 RESID 30 (K): CB 32.174 32.174 33.268 -1.094 RESID 31 (T): N 116.696 116.696 113.885 2.811 RESID 31 (T): CA 61.760 61.760 61.393 0.367 RESID 31 (T): CB 69.262 69.262 69.819 -0.557 RESID 31 (T): H 8.214 8.214 8.071 0.143 RESID 32 (V): N 124.581 124.581 127.061 -2.480 RESID 32 (V): CA 61.964 61.964 61.683 0.281 RESID 32 (V): H 8.262 8.262 8.525 -0.263 RESID 33 (I): N 128.095 128.095 129.903 -1.808 RESID 33 (I): CA 57.573 57.573 58.002 -0.429 RESID 33 (I): H 8.606 8.606 8.295 0.311 RESID 34 (P): CA 63.255 63.255 62.777 0.478 RESID 34 (P): CB 31.086 31.086 31.877 -0.790 RESID 35 (G): N 110.169 110.169 112.091 -1.922 RESID 35 (G): CA 44.668 44.668 45.365 -0.697 RESID 35 (G): H 8.468 8.468 8.227 0.241 RESID 36 (M): N 121.185 121.185 118.730 2.455 RESID 36 (M): HA 4.833 4.833 5.020 -0.187 RESID 36 (M): CA 52.739 52.739 53.537 -0.798 RESID 36 (M): CB 32.162 32.162 32.577 -0.415 RESID 36 (M): H 8.235 8.235 7.954 0.281 RESID 38 (T): N 113.487 113.487 112.402 1.085 RESID 38 (T): H 8.286 8.286 8.450 -0.164 RESID 39 (V): CA 61.780 61.780 61.977 -0.197 RESID 40 (I): N 127.358 127.358 127.211 0.147 RESID 40 (I): CB 36.993 36.993 37.914 -0.921 RESID 40 (I): H 8.254 8.254 8.025 0.229 RESID 42 (P): CA 62.198 62.198 63.256 -1.058 RESID 42 (P): CB 31.440 31.440 31.913 -0.473 RESID 43 (G): N 107.143 107.143 110.771 -3.628 RESID 43 (G): CA 45.443 45.443 44.641 0.802 RESID 43 (G): H 8.405 8.405 8.407 -0.002 RESID 44 (L): N 120.813 120.813 117.423 3.390 RESID 44 (L): CA 54.142 54.142 53.482 0.660 RESID 44 (L): H 8.148 8.148 8.193 -0.045 RESID 45 (T): N 113.080 113.080 110.261 2.819 RESID 45 (T): CA 60.668 60.668 60.332 0.336 RESID 45 (T): CB 70.540 70.540 72.055 -1.515 RESID 45 (T): H 8.571 8.571 8.107 0.464 RESID 46 (R): N 120.920 120.920 121.523 -0.603 RESID 46 (R): CA 59.422 59.422 59.187 0.235 RESID 46 (R): CB 28.617 28.617 29.520 -0.903 RESID 46 (R): H 8.814 8.814 8.939 -0.125 RESID 47 (E): N 119.131 119.131 119.266 -0.135 RESID 47 (E): CA 59.797 59.797 59.648 0.149 RESID 47 (E): CB 28.200 28.200 28.690 -0.490 RESID 47 (E): H 8.836 8.836 8.609 0.227 RESID 48 (Q): N 119.702 119.702 119.453 0.249 RESID 48 (Q): CA 57.803 57.803 58.642 -0.839 RESID 48 (Q): CB 28.555 28.555 28.442 0.113 RESID 48 (Q): H 7.758 7.758 7.685 0.073 RESID 49 (E): N 122.252 122.252 120.239 2.013 RESID 49 (E): CA 59.663 59.663 59.779 -0.116 RESID 49 (E): CB 28.792 28.792 29.562 -0.770 RESID 49 (E): H 8.885 8.885 8.495 0.390 RESID 50 (R): N 118.823 118.823 118.799 0.024 RESID 50 (R): CA 57.785 57.785 58.156 -0.371 RESID 50 (R): CB 27.889 27.889 29.464 -1.575 RESID 50 (R): H 7.925 7.925 7.633 0.292 RESID 51 (A): N 119.205 119.205 122.928 -3.723 RESID 51 (A): CA 54.557 54.557 55.014 -0.457 RESID 51 (A): CB 17.465 17.465 18.241 -0.776 RESID 51 (A): H 7.978 7.978 8.032 -0.054 RESID 52 (Y): N 119.802 119.802 120.285 -0.483 RESID 52 (Y): CA 61.401 61.401 61.134 0.267 RESID 52 (Y): H 7.976 7.976 8.053 -0.077 RESID 53 (I): N 118.566 118.566 119.060 -0.494 RESID 53 (I): CA 63.981 63.981 65.379 -1.398 RESID 53 (I): CB 37.334 37.334 38.138 -0.804 RESID 53 (I): H 7.934 7.934 8.185 -0.251 RESID 54 (V): N 121.327 121.327 117.470 3.857 RESID 54 (V): HA 3.531 3.531 3.571 -0.040 RESID 54 (V): CA 66.363 66.363 66.123 0.241 RESID 54 (V): H 8.563 8.563 8.537 0.026 RESID 55 (Q): N 119.475 119.475 120.862 -1.387 RESID 55 (Q): CA 59.584 59.584 59.114 0.470 RESID 55 (Q): CB 27.312 27.312 28.529 -1.217 RESID 55 (Q): H 8.207 8.207 8.061 0.146 RESID 56 (L): N 120.914 120.914 120.073 0.841 RESID 56 (L): H 7.780 7.780 7.388 0.392 RESID 57 (Q): N 122.652 122.652 118.487 4.165 RESID 57 (Q): CA 58.722 58.722 58.534 0.188 RESID 57 (Q): H 8.363 8.363 7.628 0.735 RESID 58 (I): N 120.955 120.955 120.844 0.111 RESID 58 (I): CA 66.631 66.631 66.111 0.520 RESID 58 (I): H 8.876 8.876 8.730 0.146 RESID 59 (E): N 122.355 122.355 119.303 3.052 RESID 59 (E): CA 59.308 59.308 59.593 -0.284 RESID 59 (E): CB 29.193 29.193 29.048 0.145 RESID 59 (E): H 8.365 8.365 8.461 -0.096 RESID 61 (L): CA 57.885 57.885 58.160 -0.275 RESID 62 (T): N 115.812 115.812 114.692 1.120 RESID 62 (T): HA 3.804 3.804 3.973 -0.169 RESID 62 (T): CA 67.067 67.067 66.584 0.483 RESID 62 (T): CB 68.378 68.378 68.264 0.114 RESID 62 (T): H 8.417 8.417 8.309 0.108 RESID 65 (L): N 118.411 118.411 115.374 3.037 RESID 65 (L): CA 56.765 56.765 57.370 -0.605 RESID 65 (L): H 8.196 8.196 7.671 0.525 RESID 66 (R): N 119.024 119.024 118.254 0.770 RESID 66 (R): CA 57.751 57.751 58.476 -0.725 RESID 66 (R): CB 29.682 29.682 30.533 -0.851 RESID 66 (R): H 8.199 8.199 8.207 -0.008 RESID 67 (T): N 109.711 109.711 110.014 -0.303 RESID 67 (T): HA 4.357 4.357 4.453 -0.096 RESID 67 (T): CA 62.199 62.199 61.313 0.886 RESID 67 (T): CB 70.266 70.266 70.045 0.221 RESID 67 (T): H 7.993 7.993 8.116 -0.123 RESID 68 (G): N 110.782 110.782 109.917 0.865 RESID 68 (G): CA 45.519 45.519 45.056 0.463 RESID 68 (G): H 8.065 8.065 7.841 0.224 RESID 69 (D): N 121.620 121.620 120.051 1.569 RESID 69 (D): CA 53.196 53.196 53.929 -0.733 RESID 69 (D): CB 39.719 39.719 40.895 -1.176 RESID 69 (D): H 8.096 8.096 7.832 0.264 RESID 70 (L): N 120.862 120.862 126.316 -5.454 RESID 70 (L): CA 54.820 54.820 54.950 -0.130 RESID 70 (L): H 8.023 8.023 7.755 0.268 RESID 71 (G): N 108.143 108.143 108.264 -0.121 RESID 71 (G): CA 45.026 45.026 45.848 -0.822 RESID 71 (G): H 8.433 8.433 8.443 -0.010 RESID 72 (I): N 121.288 121.288 121.794 -0.506 RESID 72 (I): CA 58.132 58.132 58.734 -0.602 RESID 72 (I): CB 37.749 37.749 37.414 0.334 RESID 72 (I): H 7.863 7.863 7.815 0.048 RESID 73 (P): HA 4.665 4.665 4.540 0.125 RESID 73 (P): CA 61.094 61.094 61.653 -0.559 RESID 74 (P): CA 62.599 62.599 63.438 -0.839 RESID 74 (P): CB 31.140 31.140 31.974 -0.834 RESID 75 (N): N 119.457 119.457 119.204 0.253 RESID 75 (N): HA 4.972 4.972 4.802 0.170 RESID 75 (N): CA 50.708 50.708 51.468 -0.760 RESID 75 (N): CB 38.220 38.220 38.196 0.024 RESID 75 (N): H 8.476 8.476 7.883 0.593 RESID 76 (P): HA 4.331 4.331 4.252 0.079 RESID 76 (P): CA 63.643 63.643 64.546 -0.903 RESID 76 (P): CB 31.191 31.191 32.294 -1.103 RESID 77 (E): N 118.567 118.567 119.203 -0.636 RESID 77 (E): HA 4.223 4.223 4.397 -0.174 RESID 77 (E): CA 56.457 56.457 56.512 -0.055 RESID 77 (E): CB 28.811 28.811 29.699 -0.888 RESID 77 (E): H 8.491 8.491 7.917 0.574 RESID 78 (D): N 120.557 120.557 124.544 -3.987 RESID 78 (D): CA 54.073 54.073 54.191 -0.118 RESID 78 (D): CB 40.455 40.455 41.120 -0.665 RESID 78 (D): H 8.015 8.015 8.503 -0.488 RESID 79 (R): N 121.090 121.090 124.043 -2.953 RESID 79 (R): CA 55.406 55.406 57.281 -1.875 RESID 79 (R): CB 29.636 29.636 30.705 -1.069 RESID 79 (R): H 8.120 8.120 8.719 -0.599 RESID 80 (S): N 118.342 118.342 114.449 3.893 RESID 80 (S): HA 4.704 4.704 4.705 -0.001 RESID 80 (S): CA 56.232 56.232 56.259 -0.027 RESID 80 (S): CB 62.761 62.761 64.963 -2.202 RESID 80 (S): H 8.337 8.337 7.870 0.467 RESID 81 (P): CA 62.870 62.870 62.637 0.233 RESID 81 (P): CB 31.134 31.134 32.202 -1.068 RESID 82 (S): N 117.424 117.424 118.093 -0.669 RESID 82 (S): HA 4.726 4.726 4.742 -0.016 RESID 82 (S): CA 55.808 55.808 57.651 -1.843 RESID 82 (S): CB 62.903 62.903 63.220 -0.317 RESID 82 (S): H 8.358 8.358 8.289 0.069 RESID 83 (P): CA 62.778 62.778 62.766 0.012 RESID 84 (E): N 122.184 122.184 119.433 2.751 RESID 84 (E): HA 4.539 4.539 4.548 -0.009 RESID 84 (E): CA 53.934 53.934 55.083 -1.149 RESID 84 (E): CB 28.861 28.861 30.581 -1.720 RESID 84 (E): H 8.295 8.295 8.551 -0.256 RESID 85 (P): CA 62.675 62.675 63.484 -0.809 RESID 85 (P): CB 31.123 31.123 32.419 -1.296 RESID 86 (I): N 120.522 120.522 119.910 0.612 RESID 86 (I): CA 60.553 60.553 60.450 0.103 RESID 86 (I): CB 38.305 38.305 39.170 -0.865 RESID 86 (I): H 8.052 8.052 7.645 0.407 RESID 87 (Y): N 123.178 123.178 126.282 -3.104 RESID 87 (Y): HA 4.905 4.905 4.837 0.068 RESID 87 (Y): CA 56.744 56.744 56.766 -0.022 RESID 87 (Y): CB 39.324 39.324 39.761 -0.437 RESID 87 (Y): H 8.272 8.272 7.978 0.294 RESID 88 (N): N 120.123 120.123 121.595 -1.472 RESID 88 (N): HA 4.801 4.801 4.842 -0.041 RESID 88 (N): CA 51.734 51.734 52.881 -1.147 RESID 88 (N): CB 38.209 38.209 39.259 -1.050 RESID 88 (N): H 8.466 8.466 8.676 -0.210 RESID 89 (S): N 115.872 115.872 117.547 -1.675 RESID 89 (S): HA 4.276 4.276 4.295 -0.019 RESID 89 (S): CA 59.589 59.589 59.918 -0.329 RESID 89 (S): CB 62.695 62.695 63.847 -1.152 RESID 89 (S): H 8.460 8.460 8.702 -0.242 RESID 90 (E): CA 56.320 56.320 56.233 0.087 RESID 90 (E): CB 29.074 29.074 30.117 -1.043 RESID 91 (G): N 108.520 108.520 111.702 -3.182 RESID 91 (G): CA 45.175 45.175 45.029 0.146 RESID 91 (G): H 8.245 8.245 8.442 -0.197 RESID 92 (K): N 120.880 120.880 120.726 0.154 RESID 92 (K): CA 55.393 55.393 55.852 -0.459 RESID 92 (K): CB 32.047 32.047 33.108 -1.061 RESID 92 (K): H 8.022 8.022 8.004 0.018 RESID 93 (R): N 123.484 123.484 123.143 0.341 RESID 93 (R): HA 4.230 4.230 4.429 -0.199 RESID 93 (R): CA 55.894 55.894 56.096 -0.202 RESID 93 (R): CB 30.480 30.480 31.445 -0.965 RESID 93 (R): H 8.476 8.476 8.558 -0.082 RESID 94 (L): N 124.336 124.336 122.911 1.425 RESID 94 (L): HA 4.323 4.323 4.429 -0.106 RESID 94 (L): CA 54.606 54.606 54.039 0.567 RESID 94 (L): H 8.391 8.391 7.969 0.422 RESID 95 (N): N 119.662 119.662 119.001 0.661 RESID 95 (N): HA 4.793 4.793 4.712 0.081 RESID 95 (N): CA 52.490 52.490 52.977 -0.487 RESID 95 (N): CB 38.070 38.070 39.485 -1.415 RESID 95 (N): H 8.533 8.533 8.304 0.229 RESID 96 (T): N 114.180 114.180 115.155 -0.975 RESID 96 (T): CA 62.469 62.469 63.854 -1.385 RESID 96 (T): H 8.128 8.128 8.570 -0.442 RESID 97 (R): N 122.577 122.577 122.803 -0.226 RESID 97 (R): CA 58.053 58.053 59.860 -1.807 RESID 97 (R): H 8.626 8.626 8.548 0.078 RESID 98 (E): N 121.594 121.594 120.652 0.942 RESID 98 (E): CA 58.320 58.320 59.640 -1.320 RESID 98 (E): H 8.607 8.607 8.803 -0.196 RESID 100 (R): CA 58.113 58.113 60.107 -1.994 RESID 101 (T): N 115.806 115.806 116.558 -0.752 RESID 101 (T): HA 3.987 3.987 4.018 -0.031 RESID 101 (T): CA 64.627 64.627 67.008 -2.381 RESID 101 (T): H 8.091 8.091 7.981 0.110 RESID 102 (R): N 122.017 122.017 120.620 1.397 RESID 102 (R): CA 60.055 60.055 59.778 0.277 RESID 102 (R): H 8.430 8.430 8.445 -0.015 RESID 103 (K): N 117.689 117.689 119.775 -2.086 RESID 103 (K): CA 58.573 58.573 58.217 0.356 RESID 103 (K): H 7.975 7.975 8.266 -0.291 RESID 104 (K): N 119.765 119.765 119.835 -0.070 RESID 104 (K): CA 58.500 58.500 58.688 -0.188 RESID 104 (K): CB 31.083 31.083 31.773 -0.690 RESID 104 (K): H 7.674 7.674 7.563 0.111 RESID 105 (L): N 120.812 120.812 118.953 1.859 RESID 105 (L): CA 57.813 57.813 58.117 -0.305 RESID 105 (L): H 8.120 8.120 7.907 0.213 RESID 106 (E): N 118.877 118.877 118.888 -0.011 RESID 106 (E): CA 59.150 59.150 59.742 -0.592 RESID 106 (E): CB 29.012 29.012 29.203 -0.191 RESID 106 (E): H 8.707 8.707 8.012 0.695 RESID 107 (E): N 122.176 122.176 118.952 3.224 RESID 107 (E): H 8.357 8.357 8.223 0.134 RESID 108 (E): N 121.565 121.565 119.703 1.862 RESID 108 (E): H 8.322 8.322 8.030 0.292 RESID 109 (R): N 118.431 118.431 119.910 -1.479 RESID 109 (R): H 8.613 8.613 8.236 0.377 RESID 110 (H): N 119.577 119.577 118.434 1.143 RESID 110 (H): CA 60.031 60.031 59.211 0.820 RESID 110 (H): H 8.541 8.541 8.620 -0.079 RESID 111 (N): N 119.551 119.551 118.466 1.085 RESID 111 (N): CB 36.981 36.981 38.327 -1.346 RESID 111 (N): H 8.401 8.401 8.190 0.211 RESID 112 (L): N 121.995 121.995 119.974 2.021 RESID 112 (L): CA 57.434 57.434 57.722 -0.289 RESID 112 (L): H 8.088 8.088 7.615 0.473 RESID 113 (I): N 121.510 121.510 120.897 0.613 RESID 113 (I): CA 65.489 65.489 64.828 0.661 RESID 113 (I): H 8.527 8.527 8.648 -0.121 RESID 114 (T): N 115.127 115.127 115.881 -0.754 RESID 114 (T): HA 3.748 3.748 4.004 -0.256 RESID 114 (T): CA 66.173 66.173 67.826 -1.653 RESID 114 (T): CB 68.210 68.210 68.313 -0.103 RESID 114 (T): H 8.102 8.102 8.495 -0.393 RESID 115 (E): N 123.316 123.316 122.108 1.208 RESID 115 (E): CA 58.663 58.663 59.231 -0.568 RESID 115 (E): CB 28.390 28.390 29.571 -1.181 RESID 115 (E): H 7.473 7.473 7.547 -0.074 RESID 116 (M): N 119.934 119.934 119.920 0.014 RESID 116 (M): CA 56.561 56.561 59.246 -2.685 RESID 116 (M): H 8.442 8.442 8.549 -0.107 RESID 117 (V): N 117.688 117.688 119.893 -2.205 RESID 117 (V): HA 3.946 3.946 4.207 -0.261 RESID 117 (V): CA 61.989 61.989 66.195 -4.206 RESID 117 (V): H 8.332 8.332 8.666 -0.334 RESID 118 (A): N 120.568 120.568 121.937 -1.369 RESID 118 (A): HA 4.173 4.173 4.148 0.025 RESID 118 (A): CA 53.531 53.531 54.877 -1.346 RESID 118 (A): CB 17.606 17.606 18.664 -1.058 RESID 118 (A): H 7.143 7.143 7.514 -0.371 RESID 119 (L): N 118.032 118.032 118.193 -0.161 RESID 119 (L): CA 56.245 56.245 56.524 -0.279 RESID 119 (L): H 7.585 7.585 8.092 -0.507 RESID 120 (N): N 115.407 115.407 115.603 -0.196 RESID 120 (N): HA 5.065 5.065 5.140 -0.075 RESID 120 (N): CA 49.613 49.613 50.066 -0.453 RESID 120 (N): CB 38.651 38.651 39.911 -1.260 RESID 120 (N): H 8.512 8.512 8.146 0.366 RESID 121 (P): HA 4.711 4.711 4.562 0.149 RESID 121 (P): CA 63.796 63.796 64.638 -0.842 RESID 121 (P): CB 31.383 31.383 32.371 -0.988 RESID 122 (D): N 115.768 115.768 116.783 -1.015 RESID 122 (D): CA 53.863 53.863 53.657 0.205 RESID 122 (D): CB 40.647 40.647 41.607 -0.960 RESID 122 (D): H 7.676 7.676 7.964 -0.288 RESID 123 (F): N 122.733 122.733 122.462 0.271 RESID 123 (F): HA 4.181 4.181 4.378 -0.197 RESID 123 (F): CA 58.501 58.501 58.563 -0.062 RESID 123 (F): CB 38.660 38.660 39.777 -1.117 RESID 123 (F): H 7.989 7.989 7.452 0.537 RESID 124 (K): N 129.392 129.392 128.340 1.052 RESID 124 (K): HA 4.592 4.592 4.335 0.257 RESID 124 (K): CA 51.210 51.210 51.919 -0.709 RESID 124 (K): CB 31.495 31.495 31.885 -0.390 RESID 124 (K): H 7.686 7.686 8.369 -0.683 RESID 125 (P): HA 4.139 4.139 4.149 -0.010 RESID 125 (P): CA 60.556 60.556 61.166 -0.610 RESID 126 (P): HA 4.771 4.771 4.326 0.445 RESID 126 (P): CA 62.246 62.246 62.902 -0.656 RESID 126 (P): CB 31.352 31.352 32.299 -0.947 RESID 127 (A): N 123.830 123.830 122.830 1.000 RESID 127 (A): HA 4.105 4.105 4.266 -0.161 RESID 127 (A): CA 54.149 54.149 54.219 -0.070 RESID 127 (A): CB 18.076 18.076 19.034 -0.958 RESID 127 (A): H 8.691 8.691 8.473 0.218 RESID 128 (D): N 112.954 112.954 117.935 -4.981 RESID 128 (D): CA 53.203 53.203 54.206 -1.003 RESID 128 (D): CB 39.728 39.728 39.649 0.079 RESID 128 (D): H 8.403 8.403 8.415 -0.012 RESID 129 (Y): N 121.200 121.200 118.135 3.065 RESID 129 (Y): CA 57.918 57.918 56.453 1.464 RESID 129 (Y): CB 38.075 38.075 39.279 -1.204 RESID 129 (Y): H 7.650 7.650 7.574 0.076 RESID 130 (K): N 129.878 129.878 125.581 4.297 RESID 130 (K): HA 4.361 4.361 4.439 -0.078 RESID 130 (K): CA 52.063 52.063 52.242 -0.179 RESID 130 (K): CB 32.565 32.565 33.343 -0.778 RESID 130 (K): H 7.784 7.784 8.138 -0.354 RESID 132 (P): CA 62.394 62.394 64.591 -2.197 RESID 132 (P): CB 29.945 29.945 31.859 -1.914 RESID 133 (A): N 124.238 124.238 116.382 7.856 RESID 133 (A): HA 4.293 4.293 4.394 -0.101 RESID 133 (A): CA 52.004 52.004 52.580 -0.576 RESID 133 (A): CB 18.521 18.521 20.401 -1.880 RESID 133 (A): H 8.375 8.375 7.918 0.457 N HA C CA CB H RESID 4 (G): 0.452 ----- ----- -0.083 ----- -0.059 RESID 5 (A): 0.331 0.040 ----- 0.597 -0.902 0.779 RESID 6 (N): -2.906 0.017 ----- -0.501 0.119 -0.279 RESID 7 (A): -2.419 -0.102 ----- -1.208 -1.092 0.026 RESID 8 (T): 1.709 -0.096 ----- -0.247 -0.561 0.348 RESID 9 (P): ----- ----- ----- 0.817 -1.234 ----- RESID 10 (L): 2.717 0.027 ----- -1.107 ----- -0.066 RESID 11 (D): 0.059 ----- ----- -0.416 -0.239 0.045 RESID 12 (F): -1.490 ----- ----- 1.161 0.099 -0.071 RESID 13 (P): ----- ----- ----- -0.507 -0.960 ----- RESID 14 (S): -2.339 ----- ----- 1.472 -1.113 0.188 RESID 15 (K): 3.077 ----- ----- -1.707 1.269 -0.226 RESID 18 (K): ----- ----- ----- ----- -1.666 ----- RESID 19 (R): -0.226 ----- ----- -0.188 -1.468 0.209 RESID 20 (S): -3.362 ----- ----- -1.984 -0.004 -0.149 RESID 21 (R): 5.151 ----- ----- 0.113 -2.622 1.317 RESID 22 (W): 1.275 ----- ----- 0.439 -0.156 -0.015 RESID 23 (N): 2.391 ----- ----- 0.262 -1.308 0.570 RESID 24 (Q): 5.976 ----- ----- -0.616 -0.916 0.322 RESID 25 (D): -0.598 ----- ----- -0.093 -1.828 0.587 RESID 26 (T): -3.033 ----- ----- 1.116 -1.916 -0.064 RESID 27 (M): 4.213 ----- ----- -2.374 -0.355 -0.041 RESID 30 (K): ----- ----- ----- -0.525 -1.094 ----- RESID 31 (T): 2.811 ----- ----- 0.367 -0.557 0.143 RESID 32 (V): -2.480 ----- ----- 0.281 ----- -0.263 RESID 33 (I): -1.808 ----- ----- -0.429 ----- 0.311 RESID 34 (P): ----- ----- ----- 0.478 -0.790 ----- RESID 35 (G): -1.922 ----- ----- -0.697 ----- 0.241 RESID 36 (M): 2.455 -0.187 ----- -0.798 -0.415 0.281 RESID 38 (T): 1.085 ----- ----- ----- ----- -0.164 RESID 39 (V): ----- ----- ----- -0.197 ----- ----- RESID 40 (I): 0.147 ----- ----- ----- -0.921 0.229 RESID 42 (P): ----- ----- ----- -1.058 -0.473 ----- RESID 43 (G): -3.628 ----- ----- 0.802 ----- -0.002 RESID 44 (L): 3.390 ----- ----- 0.660 ----- -0.045 RESID 45 (T): 2.819 ----- ----- 0.336 -1.515 0.464 RESID 46 (R): -0.603 ----- ----- 0.235 -0.903 -0.125 RESID 47 (E): -0.135 ----- ----- 0.149 -0.490 0.227 RESID 48 (Q): 0.249 ----- ----- -0.839 0.113 0.073 RESID 49 (E): 2.013 ----- ----- -0.116 -0.770 0.390 RESID 50 (R): 0.024 ----- ----- -0.371 -1.575 0.292 RESID 51 (A): -3.723 ----- ----- -0.457 -0.776 -0.054 RESID 52 (Y): -0.483 ----- ----- 0.267 ----- -0.077 RESID 53 (I): -0.494 ----- ----- -1.398 -0.804 -0.251 RESID 54 (V): 3.857 -0.040 ----- 0.241 ----- 0.026 RESID 55 (Q): -1.387 ----- ----- 0.470 -1.217 0.146 RESID 56 (L): 0.841 ----- ----- ----- ----- 0.392 RESID 57 (Q): 4.165 ----- ----- 0.188 ----- 0.735 RESID 58 (I): 0.111 ----- ----- 0.520 ----- 0.146 RESID 59 (E): 3.052 ----- ----- -0.284 0.145 -0.096 RESID 61 (L): ----- ----- ----- -0.275 ----- ----- RESID 62 (T): 1.120 -0.169 ----- 0.483 0.114 0.108 RESID 65 (L): 3.037 ----- ----- -0.605 ----- 0.525 RESID 66 (R): 0.770 ----- ----- -0.725 -0.851 -0.008 RESID 67 (T): -0.303 -0.096 ----- 0.886 0.221 -0.123 RESID 68 (G): 0.865 ----- ----- 0.463 ----- 0.224 RESID 69 (D): 1.569 ----- ----- -0.733 -1.176 0.264 RESID 70 (L): -5.454 ----- ----- -0.130 ----- 0.268 RESID 71 (G): -0.121 ----- ----- -0.822 ----- -0.010 RESID 72 (I): -0.506 ----- ----- -0.602 0.334 0.048 RESID 73 (P): ----- 0.125 ----- -0.559 ----- ----- RESID 74 (P): ----- ----- ----- -0.839 -0.834 ----- RESID 75 (N): 0.253 0.170 ----- -0.760 0.024 0.593 RESID 76 (P): ----- 0.079 ----- -0.903 -1.103 ----- RESID 77 (E): -0.636 -0.174 ----- -0.055 -0.888 0.574 RESID 78 (D): -3.987 ----- ----- -0.118 -0.665 -0.488 RESID 79 (R): -2.953 ----- ----- -1.875 -1.069 -0.599 RESID 80 (S): 3.893 -0.001 ----- -0.027 -2.202 0.467 RESID 81 (P): ----- ----- ----- 0.233 -1.068 ----- RESID 82 (S): -0.669 -0.016 ----- -1.843 -0.317 0.069 RESID 83 (P): ----- ----- ----- 0.012 ----- ----- RESID 84 (E): 2.751 -0.009 ----- -1.149 -1.720 -0.256 RESID 85 (P): ----- ----- ----- -0.809 -1.296 ----- RESID 86 (I): 0.612 ----- ----- 0.103 -0.865 0.407 RESID 87 (Y): -3.104 0.068 ----- -0.022 -0.437 0.294 RESID 88 (N): -1.472 -0.041 ----- -1.147 -1.050 -0.210 RESID 89 (S): -1.675 -0.019 ----- -0.329 -1.152 -0.242 RESID 90 (E): ----- ----- ----- 0.087 -1.043 ----- RESID 91 (G): -3.182 ----- ----- 0.146 ----- -0.197 RESID 92 (K): 0.154 ----- ----- -0.459 -1.061 0.018 RESID 93 (R): 0.341 -0.199 ----- -0.202 -0.965 -0.082 RESID 94 (L): 1.425 -0.106 ----- 0.567 ----- 0.422 RESID 95 (N): 0.661 0.081 ----- -0.487 -1.415 0.229 RESID 96 (T): -0.975 ----- ----- -1.385 ----- -0.442 RESID 97 (R): -0.226 ----- ----- -1.807 ----- 0.078 RESID 98 (E): 0.942 ----- ----- -1.320 ----- -0.196 RESID 100 (R): ----- ----- ----- -1.994 ----- ----- RESID 101 (T): -0.752 -0.031 ----- -2.381 ----- 0.110 RESID 102 (R): 1.397 ----- ----- 0.277 ----- -0.015 RESID 103 (K): -2.086 ----- ----- 0.356 ----- -0.291 RESID 104 (K): -0.070 ----- ----- -0.188 -0.690 0.111 RESID 105 (L): 1.859 ----- ----- -0.305 ----- 0.213 RESID 106 (E): -0.011 ----- ----- -0.592 -0.191 0.695 RESID 107 (E): 3.224 ----- ----- ----- ----- 0.134 RESID 108 (E): 1.862 ----- ----- ----- ----- 0.292 RESID 109 (R): -1.479 ----- ----- ----- ----- 0.377 RESID 110 (H): 1.143 ----- ----- 0.820 ----- -0.079 RESID 111 (N): 1.085 ----- ----- ----- -1.346 0.211 RESID 112 (L): 2.021 ----- ----- -0.289 ----- 0.473 RESID 113 (I): 0.613 ----- ----- 0.661 ----- -0.121 RESID 114 (T): -0.754 -0.256 ----- -1.653 -0.103 -0.393 RESID 115 (E): 1.208 ----- ----- -0.568 -1.181 -0.074 RESID 116 (M): 0.014 ----- ----- -2.685 ----- -0.107 RESID 117 (V): -2.205 -0.261 ----- -4.206 ----- -0.334 RESID 118 (A): -1.369 0.025 ----- -1.346 -1.058 -0.371 RESID 119 (L): -0.161 ----- ----- -0.279 ----- -0.507 RESID 120 (N): -0.196 -0.075 ----- -0.453 -1.260 0.366 RESID 121 (P): ----- 0.149 ----- -0.842 -0.988 ----- RESID 122 (D): -1.015 ----- ----- 0.205 -0.960 -0.288 RESID 123 (F): 0.271 -0.197 ----- -0.062 -1.117 0.537 RESID 124 (K): 1.052 0.257 ----- -0.709 -0.390 -0.683 RESID 125 (P): ----- -0.010 ----- -0.610 ----- ----- RESID 126 (P): ----- 0.445 ----- -0.656 -0.947 ----- RESID 127 (A): 1.000 -0.161 ----- -0.070 -0.958 0.218 RESID 128 (D): -4.981 ----- ----- -1.003 0.079 -0.012 RESID 129 (Y): 3.065 ----- ----- 1.464 -1.204 0.076 RESID 130 (K): 4.297 -0.078 ----- -0.179 -0.778 -0.354 RESID 132 (P): ----- ----- ----- -2.197 -1.914 ----- RESID 133 (A): 7.856 -0.101 ----- -0.576 -1.880 0.457 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 100 Average Difference: -0.376 +/- 2.423 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 36 Average Difference: 0.032 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 112 Average Difference: 0.393 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 1.061 ppm Count: 79 Average Difference: 0.849 +/- 0.642 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 100 Average Difference: -0.094 +/- 0.331 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 109.790 8.491 RESID 3 (T): HA 4.220 4.220 4.053 0.167 RESID 3 (T): CA 61.481 61.481 62.352 -0.871 RESID 3 (T): CB 69.427 69.427 68.940 0.487 RESID 3 (T): H 8.283 8.283 7.856 0.427 RESID 4 (G): N 111.418 111.418 108.535 2.883 RESID 4 (G): CA 44.811 44.811 44.328 0.483 RESID 4 (G): H 8.445 8.445 8.311 0.134 RESID 5 (A): N 123.764 123.764 125.809 -2.045 RESID 5 (A): HA 4.324 4.324 4.539 -0.215 RESID 5 (A): CA 52.237 52.237 51.385 0.852 RESID 5 (A): CB 18.688 18.688 18.040 0.648 RESID 5 (A): H 8.229 8.229 8.464 -0.235 RESID 6 (N): N 117.534 117.534 118.913 -1.379 RESID 6 (N): HA 4.672 4.672 4.649 0.023 RESID 6 (N): CA 52.760 52.760 53.290 -0.530 RESID 6 (N): CB 38.294 38.294 39.197 -0.903 RESID 6 (N): H 8.426 8.426 8.775 -0.349 RESID 7 (A): N 124.230 124.230 122.135 2.095 RESID 7 (A): HA 4.375 4.375 4.684 -0.309 RESID 7 (A): CA 52.033 52.033 51.727 0.306 RESID 7 (A): CB 18.611 18.611 20.430 -1.819 RESID 7 (A): H 8.171 8.171 7.890 0.281 RESID 8 (T): N 116.291 116.291 116.667 -0.376 RESID 8 (T): HA 4.613 4.613 4.753 -0.140 RESID 8 (T): CA 59.445 59.445 60.510 -1.065 RESID 8 (T): CB 69.200 69.200 68.957 0.243 RESID 8 (T): H 8.211 8.211 8.173 0.038 RESID 9 (P): CA 62.885 62.885 62.736 0.149 RESID 9 (P): CB 31.241 31.241 32.515 -1.274 RESID 10 (L): N 121.874 121.874 121.682 0.192 RESID 10 (L): HA 4.257 4.257 4.707 -0.450 RESID 10 (L): CA 54.751 54.751 54.049 0.702 RESID 10 (L): H 8.245 8.245 8.385 -0.140 RESID 11 (D): N 120.266 120.266 119.206 1.060 RESID 11 (D): CA 53.652 53.652 54.076 -0.424 RESID 11 (D): CB 40.760 40.760 41.965 -1.205 RESID 11 (D): H 8.091 8.091 8.330 -0.239 RESID 12 (F): N 121.243 121.243 117.457 3.786 RESID 12 (F): CA 55.502 55.502 54.894 0.608 RESID 12 (F): CB 38.370 38.370 38.369 0.001 RESID 12 (F): H 8.058 8.058 7.282 0.776 RESID 13 (P): CA 63.035 63.035 63.515 -0.480 RESID 13 (P): CB 31.024 31.024 32.042 -1.018 RESID 14 (S): N 115.993 115.993 118.699 -2.706 RESID 14 (S): CA 58.010 58.010 56.972 1.038 RESID 14 (S): CB 63.227 63.227 64.547 -1.320 RESID 14 (S): H 8.301 8.301 8.294 0.007 RESID 15 (K): N 123.610 123.610 120.546 3.064 RESID 15 (K): CA 55.871 55.871 57.499 -1.628 RESID 15 (K): CB 32.035 32.035 30.889 1.147 RESID 15 (K): H 8.319 8.319 8.594 -0.275 RESID 18 (K): CB 32.178 32.178 33.843 -1.665 RESID 19 (R): N 121.722 121.722 121.737 -0.015 RESID 19 (R): CA 55.272 55.272 55.605 -0.333 RESID 19 (R): CB 30.231 30.231 31.681 -1.450 RESID 19 (R): H 8.327 8.327 8.156 0.171 RESID 20 (S): N 116.915 116.915 120.367 -3.452 RESID 20 (S): CA 56.632 56.632 58.712 -2.080 RESID 20 (S): CB 63.767 63.767 63.790 -0.023 RESID 20 (S): H 8.455 8.455 8.636 -0.181 RESID 21 (R): N 128.321 128.321 122.252 6.069 RESID 21 (R): CA 56.363 56.363 55.896 0.467 RESID 21 (R): CB 27.800 27.800 30.255 -2.455 RESID 21 (R): H 10.106 10.106 8.675 1.431 RESID 22 (W): N 122.075 122.075 120.797 1.278 RESID 22 (W): CA 57.297 57.297 56.858 0.440 RESID 22 (W): CB 28.494 28.494 28.650 -0.156 RESID 22 (W): H 8.077 8.077 8.091 -0.014 RESID 23 (N): N 122.985 122.985 120.103 2.882 RESID 23 (N): CA 53.861 53.861 53.208 0.653 RESID 23 (N): CB 38.205 38.205 39.360 -1.155 RESID 23 (N): H 8.817 8.817 8.288 0.529 RESID 24 (Q): N 122.244 122.244 115.826 6.418 RESID 24 (Q): CA 55.338 55.338 56.141 -0.803 RESID 24 (Q): CB 28.621 28.621 29.887 -1.266 RESID 24 (Q): H 8.795 8.795 8.516 0.279 RESID 25 (D): N 122.220 122.220 122.171 0.049 RESID 25 (D): CA 53.994 53.994 54.275 -0.281 RESID 25 (D): CB 40.463 40.463 42.195 -1.732 RESID 25 (D): H 8.612 8.612 8.107 0.505 RESID 26 (T): N 114.228 114.228 117.581 -3.353 RESID 26 (T): CA 61.524 61.524 62.639 -1.115 RESID 26 (T): CB 69.198 69.198 68.696 0.502 RESID 26 (T): H 8.158 8.158 8.948 -0.790 RESID 27 (M): N 121.829 121.829 119.528 2.301 RESID 27 (M): CA 55.546 55.546 57.797 -2.252 RESID 27 (M): CB 31.644 31.644 32.257 -0.613 RESID 27 (M): H 8.438 8.438 8.899 -0.461 RESID 30 (K): CA 55.776 55.776 54.718 1.058 RESID 30 (K): CB 32.174 32.174 33.312 -1.138 RESID 31 (T): N 116.696 116.696 118.046 -1.350 RESID 31 (T): CA 61.760 61.760 64.301 -2.541 RESID 31 (T): CB 69.262 69.262 69.177 0.086 RESID 31 (T): H 8.214 8.214 8.106 0.108 RESID 32 (V): N 124.581 124.581 121.496 3.085 RESID 32 (V): CA 61.964 61.964 61.359 0.605 RESID 32 (V): H 8.262 8.262 7.662 0.600 RESID 33 (I): N 128.095 128.095 124.383 3.712 RESID 33 (I): CA 57.573 57.573 59.011 -1.438 RESID 33 (I): H 8.606 8.606 8.049 0.557 RESID 34 (P): CA 63.255 63.255 63.147 0.108 RESID 34 (P): CB 31.086 31.086 32.076 -0.990 RESID 35 (G): N 110.169 110.169 112.279 -2.110 RESID 35 (G): CA 44.668 44.668 45.978 -1.310 RESID 35 (G): H 8.468 8.468 8.632 -0.164 RESID 36 (M): N 121.185 121.185 119.515 1.670 RESID 36 (M): HA 4.833 4.833 4.825 0.008 RESID 36 (M): CA 52.739 52.739 52.826 -0.087 RESID 36 (M): CB 32.162 32.162 34.051 -1.889 RESID 36 (M): H 8.235 8.235 7.841 0.394 RESID 38 (T): N 113.487 113.487 111.188 2.299 RESID 38 (T): H 8.286 8.286 7.926 0.360 RESID 39 (V): CA 61.780 61.780 63.219 -1.439 RESID 40 (I): N 127.358 127.358 127.801 -0.443 RESID 40 (I): CB 36.993 36.993 39.398 -2.405 RESID 40 (I): H 8.254 8.254 7.890 0.364 RESID 42 (P): CA 62.198 62.198 62.972 -0.774 RESID 42 (P): CB 31.440 31.440 31.065 0.375 RESID 43 (G): N 107.143 107.143 112.392 -5.249 RESID 43 (G): CA 45.443 45.443 45.095 0.348 RESID 43 (G): H 8.405 8.405 8.553 -0.148 RESID 44 (L): N 120.813 120.813 120.971 -0.158 RESID 44 (L): CA 54.142 54.142 53.635 0.507 RESID 44 (L): H 8.148 8.148 7.933 0.215 RESID 45 (T): N 113.080 113.080 112.951 0.129 RESID 45 (T): CA 60.668 60.668 60.537 0.131 RESID 45 (T): CB 70.540 70.540 70.600 -0.060 RESID 45 (T): H 8.571 8.571 8.148 0.423 RESID 46 (R): N 120.920 120.920 124.646 -3.726 RESID 46 (R): CA 59.422 59.422 58.733 0.689 RESID 46 (R): CB 28.617 28.617 29.232 -0.615 RESID 46 (R): H 8.814 8.814 8.990 -0.176 RESID 47 (E): N 119.131 119.131 118.929 0.202 RESID 47 (E): CA 59.797 59.797 59.695 0.102 RESID 47 (E): CB 28.200 28.200 28.562 -0.362 RESID 47 (E): H 8.836 8.836 8.674 0.162 RESID 48 (Q): N 119.702 119.702 119.387 0.315 RESID 48 (Q): CA 57.803 57.803 58.827 -1.024 RESID 48 (Q): CB 28.555 28.555 28.167 0.388 RESID 48 (Q): H 7.758 7.758 8.074 -0.316 RESID 49 (E): N 122.252 122.252 120.349 1.903 RESID 49 (E): CA 59.663 59.663 59.666 -0.003 RESID 49 (E): CB 28.792 28.792 29.393 -0.601 RESID 49 (E): H 8.885 8.885 8.600 0.285 RESID 50 (R): N 118.823 118.823 118.871 -0.048 RESID 50 (R): CA 57.785 57.785 58.223 -0.438 RESID 50 (R): CB 27.889 27.889 29.420 -1.531 RESID 50 (R): H 7.925 7.925 7.641 0.284 RESID 51 (A): N 119.205 119.205 123.173 -3.968 RESID 51 (A): CA 54.557 54.557 55.005 -0.448 RESID 51 (A): CB 17.465 17.465 18.176 -0.711 RESID 51 (A): H 7.978 7.978 8.023 -0.045 RESID 52 (Y): N 119.802 119.802 119.841 -0.039 RESID 52 (Y): CA 61.401 61.401 60.418 0.983 RESID 52 (Y): H 7.976 7.976 8.102 -0.126 RESID 53 (I): N 118.566 118.566 118.726 -0.160 RESID 53 (I): CA 63.981 63.981 65.538 -1.557 RESID 53 (I): CB 37.334 37.334 38.151 -0.817 RESID 53 (I): H 7.934 7.934 8.220 -0.286 RESID 54 (V): N 121.327 121.327 118.002 3.325 RESID 54 (V): HA 3.531 3.531 4.001 -0.470 RESID 54 (V): CA 66.363 66.363 64.997 1.366 RESID 54 (V): H 8.563 8.563 8.620 -0.057 RESID 55 (Q): N 119.475 119.475 120.787 -1.312 RESID 55 (Q): CA 59.584 59.584 59.268 0.316 RESID 55 (Q): CB 27.312 27.312 28.717 -1.405 RESID 55 (Q): H 8.207 8.207 8.162 0.045 RESID 56 (L): N 120.914 120.914 117.127 3.787 RESID 56 (L): H 7.780 7.780 7.556 0.224 RESID 57 (Q): N 122.652 122.652 119.301 3.351 RESID 57 (Q): CA 58.722 58.722 58.805 -0.083 RESID 57 (Q): H 8.363 8.363 7.565 0.798 RESID 58 (I): N 120.955 120.955 121.245 -0.290 RESID 58 (I): CA 66.631 66.631 66.141 0.490 RESID 58 (I): H 8.876 8.876 8.694 0.182 RESID 59 (E): N 122.355 122.355 119.252 3.103 RESID 59 (E): CA 59.308 59.308 59.623 -0.315 RESID 59 (E): CB 29.193 29.193 29.077 0.116 RESID 59 (E): H 8.365 8.365 8.514 -0.149 RESID 61 (L): CA 57.885 57.885 58.174 -0.289 RESID 62 (T): N 115.812 115.812 114.719 1.093 RESID 62 (T): HA 3.804 3.804 3.983 -0.179 RESID 62 (T): CA 67.067 67.067 66.642 0.424 RESID 62 (T): CB 68.378 68.378 68.300 0.078 RESID 62 (T): H 8.417 8.417 8.330 0.087 RESID 65 (L): N 118.411 118.411 115.368 3.043 RESID 65 (L): CA 56.765 56.765 57.374 -0.609 RESID 65 (L): H 8.196 8.196 7.682 0.514 RESID 66 (R): N 119.024 119.024 118.261 0.763 RESID 66 (R): CA 57.751 57.751 58.481 -0.730 RESID 66 (R): CB 29.682 29.682 30.541 -0.859 RESID 66 (R): H 8.199 8.199 8.215 -0.016 RESID 67 (T): N 109.711 109.711 109.644 0.067 RESID 67 (T): HA 4.357 4.357 4.447 -0.090 RESID 67 (T): CA 62.199 62.199 61.344 0.855 RESID 67 (T): CB 70.266 70.266 69.963 0.303 RESID 67 (T): H 7.993 7.993 8.083 -0.090 RESID 68 (G): N 110.782 110.782 110.692 0.090 RESID 68 (G): CA 45.519 45.519 45.081 0.438 RESID 68 (G): H 8.065 8.065 7.908 0.157 RESID 69 (D): N 121.620 121.620 120.447 1.173 RESID 69 (D): CA 53.196 53.196 54.232 -1.036 RESID 69 (D): CB 39.719 39.719 40.744 -1.025 RESID 69 (D): H 8.096 8.096 7.896 0.200 RESID 70 (L): N 120.862 120.862 125.813 -4.951 RESID 70 (L): CA 54.820 54.820 53.947 0.873 RESID 70 (L): H 8.023 8.023 7.679 0.344 RESID 71 (G): N 108.143 108.143 108.238 -0.095 RESID 71 (G): CA 45.026 45.026 44.701 0.325 RESID 71 (G): H 8.433 8.433 7.646 0.787 RESID 72 (I): N 121.288 121.288 123.358 -2.070 RESID 72 (I): CA 58.132 58.132 57.793 0.339 RESID 72 (I): CB 37.749 37.749 40.194 -2.445 RESID 72 (I): H 7.863 7.863 8.359 -0.496 RESID 73 (P): HA 4.665 4.665 4.821 -0.156 RESID 73 (P): CA 61.094 61.094 61.386 -0.292 RESID 74 (P): CA 62.599 62.599 64.272 -1.673 RESID 74 (P): CB 31.140 31.140 32.012 -0.872 RESID 75 (N): N 119.457 119.457 117.564 1.893 RESID 75 (N): HA 4.972 4.972 4.929 0.043 RESID 75 (N): CA 50.708 50.708 49.963 0.745 RESID 75 (N): CB 38.220 38.220 38.284 -0.064 RESID 75 (N): H 8.476 8.476 7.855 0.621 RESID 76 (P): HA 4.331 4.331 4.472 -0.141 RESID 76 (P): CA 63.643 63.643 62.931 0.712 RESID 76 (P): CB 31.191 31.191 32.262 -1.071 RESID 77 (E): N 118.567 118.567 123.087 -4.520 RESID 77 (E): HA 4.223 4.223 4.251 -0.028 RESID 77 (E): CA 56.457 56.457 56.388 0.069 RESID 77 (E): CB 28.811 28.811 30.426 -1.615 RESID 77 (E): H 8.491 8.491 8.494 -0.003 RESID 78 (D): N 120.557 120.557 121.919 -1.362 RESID 78 (D): CA 54.073 54.073 54.171 -0.098 RESID 78 (D): CB 40.455 40.455 41.697 -1.242 RESID 78 (D): H 8.015 8.015 8.397 -0.382 RESID 79 (R): N 121.090 121.090 122.611 -1.521 RESID 79 (R): CA 55.406 55.406 56.037 -0.631 RESID 79 (R): CB 29.636 29.636 31.292 -1.656 RESID 79 (R): H 8.120 8.120 8.575 -0.455 RESID 80 (S): N 118.342 118.342 116.756 1.586 RESID 80 (S): HA 4.704 4.704 4.695 0.009 RESID 80 (S): CA 56.232 56.232 55.577 0.655 RESID 80 (S): CB 62.761 62.761 64.934 -2.173 RESID 80 (S): H 8.337 8.337 8.083 0.254 RESID 81 (P): CA 62.870 62.870 63.400 -0.530 RESID 81 (P): CB 31.134 31.134 32.148 -1.014 RESID 82 (S): N 117.424 117.424 118.933 -1.509 RESID 82 (S): HA 4.726 4.726 4.796 -0.070 RESID 82 (S): CA 55.808 55.808 57.259 -1.451 RESID 82 (S): CB 62.903 62.903 64.298 -1.395 RESID 82 (S): H 8.358 8.358 8.424 -0.066 RESID 83 (P): CA 62.778 62.778 62.751 0.028 RESID 84 (E): N 122.184 122.184 120.033 2.151 RESID 84 (E): HA 4.539 4.539 4.512 0.027 RESID 84 (E): CA 53.934 53.934 54.236 -0.302 RESID 84 (E): CB 28.861 28.861 29.649 -0.788 RESID 84 (E): H 8.295 8.295 8.393 -0.098 RESID 85 (P): CA 62.675 62.675 64.060 -1.385 RESID 85 (P): CB 31.123 31.123 31.942 -0.819 RESID 86 (I): N 120.522 120.522 111.739 8.783 RESID 86 (I): CA 60.553 60.553 59.417 1.136 RESID 86 (I): CB 38.305 38.305 40.040 -1.735 RESID 86 (I): H 8.052 8.052 7.398 0.654 RESID 87 (Y): N 123.178 123.178 122.102 1.076 RESID 87 (Y): HA 4.905 4.905 4.589 0.316 RESID 87 (Y): CA 56.744 56.744 57.748 -1.004 RESID 87 (Y): CB 39.324 39.324 37.732 1.592 RESID 87 (Y): H 8.272 8.272 8.324 -0.052 RESID 88 (N): N 120.123 120.123 121.183 -1.060 RESID 88 (N): HA 4.801 4.801 4.943 -0.142 RESID 88 (N): CA 51.734 51.734 52.376 -0.642 RESID 88 (N): CB 38.209 38.209 39.392 -1.183 RESID 88 (N): H 8.466 8.466 8.272 0.194 RESID 89 (S): N 115.872 115.872 116.099 -0.227 RESID 89 (S): HA 4.276 4.276 4.382 -0.106 RESID 89 (S): CA 59.589 59.589 59.552 0.037 RESID 89 (S): CB 62.695 62.695 63.602 -0.907 RESID 89 (S): H 8.460 8.460 8.544 -0.084 RESID 90 (E): CA 56.320 56.320 55.718 0.602 RESID 90 (E): CB 29.074 29.074 30.146 -1.072 RESID 91 (G): N 108.520 108.520 109.025 -0.505 RESID 91 (G): CA 45.175 45.175 44.520 0.655 RESID 91 (G): H 8.245 8.245 8.357 -0.112 RESID 92 (K): N 120.880 120.880 119.668 1.212 RESID 92 (K): CA 55.393 55.393 56.754 -1.361 RESID 92 (K): CB 32.047 32.047 33.257 -1.210 RESID 92 (K): H 8.022 8.022 8.055 -0.033 RESID 93 (R): N 123.484 123.484 121.935 1.549 RESID 93 (R): HA 4.230 4.230 4.435 -0.205 RESID 93 (R): CA 55.894 55.894 55.437 0.457 RESID 93 (R): CB 30.480 30.480 29.540 0.940 RESID 93 (R): H 8.476 8.476 8.243 0.233 RESID 94 (L): N 124.336 124.336 125.150 -0.814 RESID 94 (L): HA 4.323 4.323 4.370 -0.047 RESID 94 (L): CA 54.606 54.606 54.511 0.095 RESID 94 (L): H 8.391 8.391 8.193 0.198 RESID 95 (N): N 119.662 119.662 121.544 -1.882 RESID 95 (N): HA 4.793 4.793 4.944 -0.151 RESID 95 (N): CA 52.490 52.490 52.569 -0.079 RESID 95 (N): CB 38.070 38.070 39.679 -1.609 RESID 95 (N): H 8.533 8.533 8.313 0.220 RESID 96 (T): N 114.180 114.180 114.194 -0.014 RESID 96 (T): CA 62.469 62.469 64.067 -1.599 RESID 96 (T): H 8.128 8.128 8.597 -0.469 RESID 97 (R): N 122.577 122.577 122.207 0.370 RESID 97 (R): CA 58.053 58.053 59.827 -1.774 RESID 97 (R): H 8.626 8.626 8.563 0.063 RESID 98 (E): N 121.594 121.594 120.650 0.944 RESID 98 (E): CA 58.320 58.320 59.636 -1.316 RESID 98 (E): H 8.607 8.607 8.803 -0.196 RESID 100 (R): CA 58.113 58.113 59.980 -1.867 RESID 101 (T): N 115.806 115.806 116.197 -0.391 RESID 101 (T): HA 3.987 3.987 4.051 -0.064 RESID 101 (T): CA 64.627 64.627 66.308 -1.681 RESID 101 (T): H 8.091 8.091 7.944 0.147 RESID 102 (R): N 122.017 122.017 120.902 1.115 RESID 102 (R): CA 60.055 60.055 59.899 0.156 RESID 102 (R): H 8.430 8.430 8.421 0.009 RESID 103 (K): N 117.689 117.689 119.770 -2.081 RESID 103 (K): CA 58.573 58.573 58.211 0.362 RESID 103 (K): H 7.975 7.975 8.265 -0.290 RESID 104 (K): N 119.765 119.765 119.845 -0.080 RESID 104 (K): CA 58.500 58.500 58.697 -0.197 RESID 104 (K): CB 31.083 31.083 31.776 -0.693 RESID 104 (K): H 7.674 7.674 7.565 0.109 RESID 105 (L): N 120.812 120.812 118.958 1.854 RESID 105 (L): CA 57.813 57.813 58.128 -0.315 RESID 105 (L): H 8.120 8.120 7.914 0.206 RESID 106 (E): N 118.877 118.877 118.894 -0.017 RESID 106 (E): CA 59.150 59.150 59.755 -0.605 RESID 106 (E): CB 29.012 29.012 29.213 -0.201 RESID 106 (E): H 8.707 8.707 8.020 0.687 RESID 107 (E): N 122.176 122.176 118.960 3.216 RESID 107 (E): H 8.357 8.357 8.234 0.123 RESID 108 (E): N 121.565 121.565 119.718 1.847 RESID 108 (E): H 8.322 8.322 8.042 0.280 RESID 109 (R): N 118.431 118.431 119.925 -1.494 RESID 109 (R): H 8.613 8.613 8.252 0.361 RESID 110 (H): N 119.577 119.577 118.465 1.112 RESID 110 (H): CA 60.031 60.031 59.253 0.778 RESID 110 (H): H 8.541 8.541 8.649 -0.108 RESID 111 (N): N 119.551 119.551 118.484 1.067 RESID 111 (N): CB 36.981 36.981 38.337 -1.356 RESID 111 (N): H 8.401 8.401 8.211 0.190 RESID 112 (L): N 121.995 121.995 119.979 2.016 RESID 112 (L): CA 57.434 57.434 57.728 -0.294 RESID 112 (L): H 8.088 8.088 7.626 0.462 RESID 113 (I): N 121.510 121.510 120.939 0.571 RESID 113 (I): CA 65.489 65.489 64.764 0.725 RESID 113 (I): H 8.527 8.527 8.683 -0.156 RESID 114 (T): N 115.127 115.127 115.440 -0.313 RESID 114 (T): HA 3.748 3.748 3.988 -0.240 RESID 114 (T): CA 66.173 66.173 67.331 -1.157 RESID 114 (T): CB 68.210 68.210 68.162 0.048 RESID 114 (T): H 8.102 8.102 8.460 -0.358 RESID 115 (E): N 123.316 123.316 122.227 1.089 RESID 115 (E): CA 58.663 58.663 59.252 -0.589 RESID 115 (E): CB 28.390 28.390 29.444 -1.054 RESID 115 (E): H 7.473 7.473 7.531 -0.058 RESID 116 (M): N 119.934 119.934 119.904 0.030 RESID 116 (M): CA 56.561 56.561 59.228 -2.667 RESID 116 (M): H 8.442 8.442 8.537 -0.095 RESID 117 (V): N 117.688 117.688 119.873 -2.185 RESID 117 (V): HA 3.946 3.946 4.183 -0.237 RESID 117 (V): CA 61.989 61.989 66.155 -4.166 RESID 117 (V): H 8.332 8.332 8.640 -0.308 RESID 118 (A): N 120.568 120.568 121.917 -1.349 RESID 118 (A): HA 4.173 4.173 4.140 0.033 RESID 118 (A): CA 53.531 53.531 54.865 -1.334 RESID 118 (A): CB 17.606 17.606 18.657 -1.051 RESID 118 (A): H 7.143 7.143 7.499 -0.356 RESID 119 (L): N 118.032 118.032 118.193 -0.161 RESID 119 (L): CA 56.245 56.245 56.519 -0.274 RESID 119 (L): H 7.585 7.585 8.081 -0.496 RESID 120 (N): N 115.407 115.407 115.580 -0.173 RESID 120 (N): HA 5.065 5.065 5.121 -0.056 RESID 120 (N): CA 49.613 49.613 50.041 -0.428 RESID 120 (N): CB 38.651 38.651 39.875 -1.224 RESID 120 (N): H 8.512 8.512 8.126 0.386 RESID 121 (P): HA 4.711 4.711 4.556 0.155 RESID 121 (P): CA 63.796 63.796 64.591 -0.795 RESID 121 (P): CB 31.383 31.383 32.336 -0.953 RESID 122 (D): N 115.768 115.768 117.489 -1.721 RESID 122 (D): CA 53.863 53.863 53.715 0.148 RESID 122 (D): CB 40.647 40.647 41.544 -0.897 RESID 122 (D): H 7.676 7.676 7.982 -0.306 RESID 123 (F): N 122.733 122.733 121.638 1.095 RESID 123 (F): HA 4.181 4.181 4.354 -0.173 RESID 123 (F): CA 58.501 58.501 58.731 -0.230 RESID 123 (F): CB 38.660 38.660 39.613 -0.953 RESID 123 (F): H 7.989 7.989 7.420 0.569 RESID 124 (K): N 129.392 129.392 128.593 0.799 RESID 124 (K): HA 4.592 4.592 4.353 0.239 RESID 124 (K): CA 51.210 51.210 51.954 -0.744 RESID 124 (K): CB 31.495 31.495 31.878 -0.383 RESID 124 (K): H 7.686 7.686 8.277 -0.591 RESID 125 (P): HA 4.139 4.139 4.147 -0.008 RESID 125 (P): CA 60.556 60.556 61.224 -0.667 RESID 126 (P): HA 4.771 4.771 4.330 0.441 RESID 126 (P): CA 62.246 62.246 62.914 -0.668 RESID 126 (P): CB 31.352 31.352 32.284 -0.932 RESID 127 (A): N 123.830 123.830 122.585 1.245 RESID 127 (A): HA 4.105 4.105 4.132 -0.027 RESID 127 (A): CA 54.149 54.149 54.069 0.080 RESID 127 (A): CB 18.076 18.076 18.920 -0.844 RESID 127 (A): H 8.691 8.691 8.390 0.301 RESID 128 (D): N 112.954 112.954 117.876 -4.922 RESID 128 (D): CA 53.203 53.203 53.857 -0.654 RESID 128 (D): CB 39.728 39.728 40.309 -0.581 RESID 128 (D): H 8.403 8.403 8.195 0.208 RESID 129 (Y): N 121.200 121.200 120.340 0.860 RESID 129 (Y): CA 57.918 57.918 58.347 -0.429 RESID 129 (Y): CB 38.075 38.075 39.354 -1.279 RESID 129 (Y): H 7.650 7.650 7.341 0.309 RESID 130 (K): N 129.878 129.878 129.648 0.230 RESID 130 (K): HA 4.361 4.361 4.425 -0.064 RESID 130 (K): CA 52.063 52.063 52.899 -0.836 RESID 130 (K): CB 32.565 32.565 32.775 -0.210 RESID 130 (K): H 7.784 7.784 8.035 -0.251 RESID 132 (P): CA 62.394 62.394 63.352 -0.958 RESID 132 (P): CB 29.945 29.945 31.905 -1.960 RESID 133 (A): N 124.238 124.238 122.435 1.803 RESID 133 (A): HA 4.293 4.293 4.488 -0.195 RESID 133 (A): CA 52.004 52.004 51.659 0.345 RESID 133 (A): CB 18.521 18.521 19.669 -1.149 RESID 133 (A): H 8.375 8.375 7.431 0.944 N HA C CA CB H RESID 4 (G): 2.883 ----- ----- 0.483 ----- 0.134 RESID 5 (A): -2.045 -0.215 ----- 0.852 0.648 -0.235 RESID 6 (N): -1.379 0.023 ----- -0.530 -0.903 -0.349 RESID 7 (A): 2.095 -0.309 ----- 0.306 -1.819 0.281 RESID 8 (T): -0.376 -0.140 ----- -1.065 0.243 0.038 RESID 9 (P): ----- ----- ----- 0.149 -1.274 ----- RESID 10 (L): 0.192 -0.450 ----- 0.702 ----- -0.140 RESID 11 (D): 1.060 ----- ----- -0.424 -1.205 -0.239 RESID 12 (F): 3.786 ----- ----- 0.608 0.001 0.776 RESID 13 (P): ----- ----- ----- -0.480 -1.018 ----- RESID 14 (S): -2.706 ----- ----- 1.038 -1.320 0.007 RESID 15 (K): 3.064 ----- ----- -1.628 1.147 -0.275 RESID 18 (K): ----- ----- ----- ----- -1.665 ----- RESID 19 (R): -0.015 ----- ----- -0.333 -1.450 0.171 RESID 20 (S): -3.452 ----- ----- -2.080 -0.023 -0.181 RESID 21 (R): 6.069 ----- ----- 0.467 -2.455 1.431 RESID 22 (W): 1.278 ----- ----- 0.440 -0.156 -0.014 RESID 23 (N): 2.882 ----- ----- 0.653 -1.155 0.529 RESID 24 (Q): 6.418 ----- ----- -0.803 -1.266 0.279 RESID 25 (D): 0.049 ----- ----- -0.281 -1.732 0.505 RESID 26 (T): -3.353 ----- ----- -1.115 0.502 -0.790 RESID 27 (M): 2.301 ----- ----- -2.252 -0.613 -0.461 RESID 30 (K): ----- ----- ----- 1.058 -1.138 ----- RESID 31 (T): -1.350 ----- ----- -2.541 0.086 0.108 RESID 32 (V): 3.085 ----- ----- 0.605 ----- 0.600 RESID 33 (I): 3.712 ----- ----- -1.438 ----- 0.557 RESID 34 (P): ----- ----- ----- 0.108 -0.990 ----- RESID 35 (G): -2.110 ----- ----- -1.310 ----- -0.164 RESID 36 (M): 1.670 0.008 ----- -0.087 -1.889 0.394 RESID 38 (T): 2.299 ----- ----- ----- ----- 0.360 RESID 39 (V): ----- ----- ----- -1.439 ----- ----- RESID 40 (I): -0.443 ----- ----- ----- -2.405 0.364 RESID 42 (P): ----- ----- ----- -0.774 0.375 ----- RESID 43 (G): -5.249 ----- ----- 0.348 ----- -0.148 RESID 44 (L): -0.158 ----- ----- 0.507 ----- 0.215 RESID 45 (T): 0.129 ----- ----- 0.131 -0.060 0.423 RESID 46 (R): -3.726 ----- ----- 0.689 -0.615 -0.176 RESID 47 (E): 0.202 ----- ----- 0.102 -0.362 0.162 RESID 48 (Q): 0.315 ----- ----- -1.024 0.388 -0.316 RESID 49 (E): 1.903 ----- ----- -0.003 -0.601 0.285 RESID 50 (R): -0.048 ----- ----- -0.438 -1.531 0.284 RESID 51 (A): -3.968 ----- ----- -0.448 -0.711 -0.045 RESID 52 (Y): -0.039 ----- ----- 0.983 ----- -0.126 RESID 53 (I): -0.160 ----- ----- -1.557 -0.817 -0.286 RESID 54 (V): 3.325 -0.470 ----- 1.366 ----- -0.057 RESID 55 (Q): -1.312 ----- ----- 0.316 -1.405 0.045 RESID 56 (L): 3.787 ----- ----- ----- ----- 0.224 RESID 57 (Q): 3.351 ----- ----- -0.083 ----- 0.798 RESID 58 (I): -0.290 ----- ----- 0.490 ----- 0.182 RESID 59 (E): 3.103 ----- ----- -0.315 0.116 -0.149 RESID 61 (L): ----- ----- ----- -0.289 ----- ----- RESID 62 (T): 1.093 -0.179 ----- 0.424 0.078 0.087 RESID 65 (L): 3.043 ----- ----- -0.609 ----- 0.514 RESID 66 (R): 0.763 ----- ----- -0.730 -0.859 -0.016 RESID 67 (T): 0.067 -0.090 ----- 0.855 0.303 -0.090 RESID 68 (G): 0.090 ----- ----- 0.438 ----- 0.157 RESID 69 (D): 1.173 ----- ----- -1.036 -1.025 0.200 RESID 70 (L): -4.951 ----- ----- 0.873 ----- 0.344 RESID 71 (G): -0.095 ----- ----- 0.325 ----- 0.787 RESID 72 (I): -2.070 ----- ----- 0.339 -2.445 -0.496 RESID 73 (P): ----- -0.156 ----- -0.292 ----- ----- RESID 74 (P): ----- ----- ----- -1.673 -0.872 ----- RESID 75 (N): 1.893 0.043 ----- 0.745 -0.064 0.621 RESID 76 (P): ----- -0.141 ----- 0.712 -1.071 ----- RESID 77 (E): -4.520 -0.028 ----- 0.069 -1.615 -0.003 RESID 78 (D): -1.362 ----- ----- -0.098 -1.242 -0.382 RESID 79 (R): -1.521 ----- ----- -0.631 -1.656 -0.455 RESID 80 (S): 1.586 0.009 ----- 0.655 -2.173 0.254 RESID 81 (P): ----- ----- ----- -0.530 -1.014 ----- RESID 82 (S): -1.509 -0.070 ----- -1.451 -1.395 -0.066 RESID 83 (P): ----- ----- ----- 0.028 ----- ----- RESID 84 (E): 2.151 0.027 ----- -0.302 -0.788 -0.098 RESID 85 (P): ----- ----- ----- -1.385 -0.819 ----- RESID 86 (I): 8.783 ----- ----- 1.136 -1.735 0.654 RESID 87 (Y): 1.076 0.316 ----- -1.004 1.592 -0.052 RESID 88 (N): -1.060 -0.142 ----- -0.642 -1.183 0.194 RESID 89 (S): -0.227 -0.106 ----- 0.037 -0.907 -0.084 RESID 90 (E): ----- ----- ----- 0.602 -1.072 ----- RESID 91 (G): -0.505 ----- ----- 0.655 ----- -0.112 RESID 92 (K): 1.212 ----- ----- -1.361 -1.210 -0.033 RESID 93 (R): 1.549 -0.205 ----- 0.457 0.940 0.233 RESID 94 (L): -0.814 -0.047 ----- 0.095 ----- 0.198 RESID 95 (N): -1.882 -0.151 ----- -0.079 -1.609 0.220 RESID 96 (T): -0.014 ----- ----- -1.599 ----- -0.469 RESID 97 (R): 0.370 ----- ----- -1.774 ----- 0.063 RESID 98 (E): 0.944 ----- ----- -1.316 ----- -0.196 RESID 100 (R): ----- ----- ----- -1.867 ----- ----- RESID 101 (T): -0.391 -0.064 ----- -1.681 ----- 0.147 RESID 102 (R): 1.115 ----- ----- 0.156 ----- 0.009 RESID 103 (K): -2.081 ----- ----- 0.362 ----- -0.290 RESID 104 (K): -0.080 ----- ----- -0.197 -0.693 0.109 RESID 105 (L): 1.854 ----- ----- -0.315 ----- 0.206 RESID 106 (E): -0.017 ----- ----- -0.605 -0.201 0.687 RESID 107 (E): 3.216 ----- ----- ----- ----- 0.123 RESID 108 (E): 1.847 ----- ----- ----- ----- 0.280 RESID 109 (R): -1.494 ----- ----- ----- ----- 0.361 RESID 110 (H): 1.112 ----- ----- 0.778 ----- -0.108 RESID 111 (N): 1.067 ----- ----- ----- -1.356 0.190 RESID 112 (L): 2.016 ----- ----- -0.294 ----- 0.462 RESID 113 (I): 0.571 ----- ----- 0.725 ----- -0.156 RESID 114 (T): -0.313 -0.240 ----- -1.157 0.048 -0.358 RESID 115 (E): 1.089 ----- ----- -0.589 -1.054 -0.058 RESID 116 (M): 0.030 ----- ----- -2.667 ----- -0.095 RESID 117 (V): -2.185 -0.237 ----- -4.166 ----- -0.308 RESID 118 (A): -1.349 0.033 ----- -1.334 -1.051 -0.356 RESID 119 (L): -0.161 ----- ----- -0.274 ----- -0.496 RESID 120 (N): -0.173 -0.056 ----- -0.428 -1.224 0.386 RESID 121 (P): ----- 0.155 ----- -0.795 -0.953 ----- RESID 122 (D): -1.721 ----- ----- 0.148 -0.897 -0.306 RESID 123 (F): 1.095 -0.173 ----- -0.230 -0.953 0.569 RESID 124 (K): 0.799 0.239 ----- -0.744 -0.383 -0.591 RESID 125 (P): ----- -0.008 ----- -0.667 ----- ----- RESID 126 (P): ----- 0.441 ----- -0.668 -0.932 ----- RESID 127 (A): 1.245 -0.027 ----- 0.080 -0.844 0.301 RESID 128 (D): -4.922 ----- ----- -0.654 -0.581 0.208 RESID 129 (Y): 0.860 ----- ----- -0.429 -1.279 0.309 RESID 130 (K): 0.230 -0.064 ----- -0.836 -0.210 -0.251 RESID 132 (P): ----- ----- ----- -0.958 -1.960 ----- RESID 133 (A): 1.803 -0.195 ----- 0.345 -1.149 0.944 DATA CS_STAT_INFO N RMS: 2.507 ppm Count: 100 Average Difference: -0.456 +/- 2.478 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 36 Average Difference: 0.069 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 112 Average Difference: 0.341 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 79 Average Difference: 0.811 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 100 Average Difference: -0.093 +/- 0.367 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 115.751 2.530 RESID 3 (T): HA 4.220 4.220 4.562 -0.342 RESID 3 (T): CA 61.481 61.481 61.630 -0.149 RESID 3 (T): CB 69.427 69.427 69.535 -0.108 RESID 3 (T): H 8.283 8.283 8.316 -0.033 RESID 4 (G): N 111.418 111.418 115.662 -4.244 RESID 4 (G): CA 44.811 44.811 45.122 -0.311 RESID 4 (G): H 8.445 8.445 8.660 -0.215 RESID 5 (A): N 123.764 123.764 122.441 1.323 RESID 5 (A): HA 4.324 4.324 4.635 -0.311 RESID 5 (A): CA 52.237 52.237 51.459 0.778 RESID 5 (A): CB 18.688 18.688 20.524 -1.836 RESID 5 (A): H 8.229 8.229 8.102 0.127 RESID 6 (N): N 117.534 117.534 117.771 -0.237 RESID 6 (N): HA 4.672 4.672 4.945 -0.273 RESID 6 (N): CA 52.760 52.760 54.667 -1.907 RESID 6 (N): CB 38.294 38.294 39.542 -1.248 RESID 6 (N): H 8.426 8.426 8.773 -0.347 RESID 7 (A): N 124.230 124.230 122.004 2.226 RESID 7 (A): HA 4.375 4.375 4.569 -0.194 RESID 7 (A): CA 52.033 52.033 51.817 0.216 RESID 7 (A): CB 18.611 18.611 18.953 -0.342 RESID 7 (A): H 8.171 8.171 8.251 -0.080 RESID 8 (T): N 116.291 116.291 116.301 -0.010 RESID 8 (T): HA 4.613 4.613 4.567 0.046 RESID 8 (T): CA 59.445 59.445 60.229 -0.784 RESID 8 (T): CB 69.200 69.200 69.338 -0.138 RESID 8 (T): H 8.211 8.211 7.793 0.418 RESID 9 (P): CA 62.885 62.885 62.841 0.044 RESID 9 (P): CB 31.241 31.241 32.335 -1.094 RESID 10 (L): N 121.874 121.874 121.698 0.176 RESID 10 (L): HA 4.257 4.257 4.464 -0.207 RESID 10 (L): CA 54.751 54.751 54.053 0.698 RESID 10 (L): H 8.245 8.245 7.736 0.509 RESID 11 (D): N 120.266 120.266 120.345 -0.079 RESID 11 (D): CA 53.652 53.652 53.314 0.338 RESID 11 (D): CB 40.760 40.760 41.755 -0.995 RESID 11 (D): H 8.091 8.091 8.237 -0.146 RESID 12 (F): N 121.243 121.243 125.160 -3.917 RESID 12 (F): CA 55.502 55.502 55.384 0.118 RESID 12 (F): CB 38.370 38.370 39.400 -1.030 RESID 12 (F): H 8.058 8.058 8.389 -0.331 RESID 13 (P): CA 63.035 63.035 63.483 -0.448 RESID 13 (P): CB 31.024 31.024 32.087 -1.063 RESID 14 (S): N 115.993 115.993 118.796 -2.803 RESID 14 (S): CA 58.010 58.010 57.116 0.894 RESID 14 (S): CB 63.227 63.227 64.157 -0.930 RESID 14 (S): H 8.301 8.301 8.215 0.086 RESID 15 (K): N 123.610 123.610 120.766 2.844 RESID 15 (K): CA 55.871 55.871 57.451 -1.580 RESID 15 (K): CB 32.035 32.035 30.892 1.143 RESID 15 (K): H 8.319 8.319 8.586 -0.267 RESID 18 (K): CB 32.178 32.178 33.833 -1.655 RESID 19 (R): N 121.722 121.722 121.764 -0.042 RESID 19 (R): CA 55.272 55.272 55.574 -0.302 RESID 19 (R): CB 30.231 30.231 31.663 -1.432 RESID 19 (R): H 8.327 8.327 8.150 0.177 RESID 20 (S): N 116.915 116.915 120.180 -3.265 RESID 20 (S): CA 56.632 56.632 58.758 -2.126 RESID 20 (S): CB 63.767 63.767 63.779 -0.012 RESID 20 (S): H 8.455 8.455 8.617 -0.162 RESID 21 (R): N 128.321 128.321 123.479 4.842 RESID 21 (R): CA 56.363 56.363 56.214 0.149 RESID 21 (R): CB 27.800 27.800 30.524 -2.724 RESID 21 (R): H 10.106 10.106 8.829 1.277 RESID 22 (W): N 122.075 122.075 120.796 1.279 RESID 22 (W): CA 57.297 57.297 56.859 0.438 RESID 22 (W): CB 28.494 28.494 28.652 -0.158 RESID 22 (W): H 8.077 8.077 8.092 -0.015 RESID 23 (N): N 122.985 122.985 120.052 2.933 RESID 23 (N): CA 53.861 53.861 53.206 0.655 RESID 23 (N): CB 38.205 38.205 39.381 -1.176 RESID 23 (N): H 8.817 8.817 8.256 0.561 RESID 24 (Q): N 122.244 122.244 116.640 5.604 RESID 24 (Q): CA 55.338 55.338 55.863 -0.525 RESID 24 (Q): CB 28.621 28.621 29.395 -0.774 RESID 24 (Q): H 8.795 8.795 8.580 0.215 RESID 25 (D): N 122.220 122.220 122.574 -0.354 RESID 25 (D): CA 53.994 53.994 53.989 0.006 RESID 25 (D): CB 40.463 40.463 42.405 -1.942 RESID 25 (D): H 8.612 8.612 8.096 0.516 RESID 26 (T): N 114.228 114.228 118.326 -4.098 RESID 26 (T): CA 61.524 61.524 60.833 0.691 RESID 26 (T): CB 69.198 69.198 70.934 -1.736 RESID 26 (T): H 8.158 8.158 8.004 0.154 RESID 27 (M): N 121.829 121.829 117.899 3.930 RESID 27 (M): CA 55.546 55.546 57.411 -1.865 RESID 27 (M): CB 31.644 31.644 33.569 -1.925 RESID 27 (M): H 8.438 8.438 8.416 0.022 RESID 30 (K): CA 55.776 55.776 55.572 0.204 RESID 30 (K): CB 32.174 32.174 33.639 -1.465 RESID 31 (T): N 116.696 116.696 115.819 0.877 RESID 31 (T): CA 61.760 61.760 62.613 -0.853 RESID 31 (T): CB 69.262 69.262 70.303 -1.042 RESID 31 (T): H 8.214 8.214 8.277 -0.063 RESID 32 (V): N 124.581 124.581 118.700 5.881 RESID 32 (V): CA 61.964 61.964 60.355 1.609 RESID 32 (V): H 8.262 8.262 7.348 0.914 RESID 33 (I): N 128.095 128.095 119.056 9.039 RESID 33 (I): CA 57.573 57.573 58.888 -1.315 RESID 33 (I): H 8.606 8.606 8.285 0.321 RESID 34 (P): CA 63.255 63.255 62.859 0.396 RESID 34 (P): CB 31.086 31.086 32.171 -1.085 RESID 35 (G): N 110.169 110.169 106.888 3.281 RESID 35 (G): CA 44.668 44.668 44.693 -0.025 RESID 35 (G): H 8.468 8.468 8.600 -0.132 RESID 36 (M): N 121.185 121.185 121.441 -0.256 RESID 36 (M): HA 4.833 4.833 4.787 0.046 RESID 36 (M): CA 52.739 52.739 53.201 -0.462 RESID 36 (M): CB 32.162 32.162 33.372 -1.210 RESID 36 (M): H 8.235 8.235 7.740 0.495 RESID 38 (T): N 113.487 113.487 114.755 -1.268 RESID 38 (T): H 8.286 8.286 8.212 0.074 RESID 39 (V): CA 61.780 61.780 61.404 0.376 RESID 40 (I): N 127.358 127.358 126.340 1.018 RESID 40 (I): CB 36.993 36.993 38.929 -1.937 RESID 40 (I): H 8.254 8.254 8.312 -0.058 RESID 42 (P): CA 62.198 62.198 63.035 -0.837 RESID 42 (P): CB 31.440 31.440 31.277 0.163 RESID 43 (G): N 107.143 107.143 112.162 -5.019 RESID 43 (G): CA 45.443 45.443 44.672 0.771 RESID 43 (G): H 8.405 8.405 8.569 -0.164 RESID 44 (L): N 120.813 120.813 122.130 -1.317 RESID 44 (L): CA 54.142 54.142 54.163 -0.021 RESID 44 (L): H 8.148 8.148 7.991 0.157 RESID 45 (T): N 113.080 113.080 115.521 -2.441 RESID 45 (T): CA 60.668 60.668 61.087 -0.419 RESID 45 (T): CB 70.540 70.540 70.785 -0.245 RESID 45 (T): H 8.571 8.571 8.410 0.161 RESID 46 (R): N 120.920 120.920 122.967 -2.047 RESID 46 (R): CA 59.422 59.422 59.101 0.321 RESID 46 (R): CB 28.617 28.617 29.417 -0.800 RESID 46 (R): H 8.814 8.814 8.913 -0.099 RESID 47 (E): N 119.131 119.131 119.239 -0.108 RESID 47 (E): CA 59.797 59.797 59.652 0.145 RESID 47 (E): CB 28.200 28.200 28.690 -0.490 RESID 47 (E): H 8.836 8.836 8.617 0.219 RESID 48 (Q): N 119.702 119.702 119.777 -0.075 RESID 48 (Q): CA 57.803 57.803 58.640 -0.837 RESID 48 (Q): CB 28.555 28.555 28.343 0.212 RESID 48 (Q): H 7.758 7.758 7.725 0.033 RESID 49 (E): N 122.252 122.252 120.350 1.902 RESID 49 (E): CA 59.663 59.663 59.667 -0.004 RESID 49 (E): CB 28.792 28.792 29.390 -0.598 RESID 49 (E): H 8.885 8.885 8.649 0.236 RESID 50 (R): N 118.823 118.823 118.505 0.318 RESID 50 (R): CA 57.785 57.785 58.214 -0.429 RESID 50 (R): CB 27.889 27.889 29.456 -1.567 RESID 50 (R): H 7.925 7.925 7.645 0.280 RESID 51 (A): N 119.205 119.205 123.113 -3.908 RESID 51 (A): CA 54.557 54.557 55.031 -0.474 RESID 51 (A): CB 17.465 17.465 18.237 -0.772 RESID 51 (A): H 7.978 7.978 8.030 -0.052 RESID 52 (Y): N 119.802 119.802 120.121 -0.319 RESID 52 (Y): CA 61.401 61.401 62.166 -0.765 RESID 52 (Y): H 7.976 7.976 8.105 -0.129 RESID 53 (I): N 118.566 118.566 118.960 -0.394 RESID 53 (I): CA 63.981 63.981 65.361 -1.380 RESID 53 (I): CB 37.334 37.334 38.314 -0.980 RESID 53 (I): H 7.934 7.934 8.081 -0.147 RESID 54 (V): N 121.327 121.327 117.535 3.792 RESID 54 (V): HA 3.531 3.531 3.681 -0.150 RESID 54 (V): CA 66.363 66.363 65.863 0.500 RESID 54 (V): H 8.563 8.563 8.551 0.012 RESID 55 (Q): N 119.475 119.475 120.614 -1.139 RESID 55 (Q): CA 59.584 59.584 59.059 0.525 RESID 55 (Q): CB 27.312 27.312 28.763 -1.451 RESID 55 (Q): H 8.207 8.207 8.117 0.090 RESID 56 (L): N 120.914 120.914 115.675 5.239 RESID 56 (L): H 7.780 7.780 7.361 0.419 RESID 57 (Q): N 122.652 122.652 118.990 3.662 RESID 57 (Q): CA 58.722 58.722 58.473 0.249 RESID 57 (Q): H 8.363 8.363 7.471 0.891 RESID 58 (I): N 120.955 120.955 121.633 -0.678 RESID 58 (I): CA 66.631 66.631 66.224 0.407 RESID 58 (I): H 8.876 8.876 8.697 0.179 RESID 59 (E): N 122.355 122.355 119.091 3.264 RESID 59 (E): CA 59.308 59.308 59.620 -0.312 RESID 59 (E): CB 29.193 29.193 29.025 0.168 RESID 59 (E): H 8.365 8.365 8.503 -0.138 RESID 61 (L): CA 57.885 57.885 58.151 -0.267 RESID 62 (T): N 115.812 115.812 114.734 1.078 RESID 62 (T): HA 3.804 3.804 3.945 -0.141 RESID 62 (T): CA 67.067 67.067 66.711 0.356 RESID 62 (T): CB 68.378 68.378 68.316 0.062 RESID 62 (T): H 8.417 8.417 8.302 0.115 RESID 65 (L): N 118.411 118.411 115.356 3.055 RESID 65 (L): CA 56.765 56.765 57.352 -0.587 RESID 65 (L): H 8.196 8.196 7.660 0.536 RESID 66 (R): N 119.024 119.024 118.248 0.776 RESID 66 (R): CA 57.751 57.751 58.467 -0.716 RESID 66 (R): CB 29.682 29.682 30.525 -0.843 RESID 66 (R): H 8.199 8.199 8.196 0.003 RESID 67 (T): N 109.711 109.711 109.633 0.078 RESID 67 (T): HA 4.357 4.357 4.440 -0.083 RESID 67 (T): CA 62.199 62.199 61.315 0.885 RESID 67 (T): CB 70.266 70.266 69.957 0.309 RESID 67 (T): H 7.993 7.993 8.070 -0.077 RESID 68 (G): N 110.782 110.782 110.659 0.123 RESID 68 (G): CA 45.519 45.519 45.082 0.437 RESID 68 (G): H 8.065 8.065 7.890 0.175 RESID 69 (D): N 121.620 121.620 119.996 1.624 RESID 69 (D): CA 53.196 53.196 53.983 -0.788 RESID 69 (D): CB 39.719 39.719 40.816 -1.097 RESID 69 (D): H 8.096 8.096 7.848 0.248 RESID 70 (L): N 120.862 120.862 126.536 -5.674 RESID 70 (L): CA 54.820 54.820 54.661 0.159 RESID 70 (L): H 8.023 8.023 7.641 0.382 RESID 71 (G): N 108.143 108.143 104.795 3.348 RESID 71 (G): CA 45.026 45.026 44.911 0.115 RESID 71 (G): H 8.433 8.433 8.097 0.336 RESID 72 (I): N 121.288 121.288 119.479 1.809 RESID 72 (I): CA 58.132 58.132 59.038 -0.906 RESID 72 (I): CB 37.749 37.749 38.110 -0.361 RESID 72 (I): H 7.863 7.863 8.138 -0.275 RESID 73 (P): HA 4.665 4.665 4.768 -0.103 RESID 73 (P): CA 61.094 61.094 61.471 -0.377 RESID 74 (P): CA 62.599 62.599 63.342 -0.743 RESID 74 (P): CB 31.140 31.140 32.107 -0.967 RESID 75 (N): N 119.457 119.457 122.990 -3.533 RESID 75 (N): HA 4.972 4.972 5.008 -0.036 RESID 75 (N): CA 50.708 50.708 51.646 -0.938 RESID 75 (N): CB 38.220 38.220 39.280 -1.060 RESID 75 (N): H 8.476 8.476 8.519 -0.043 RESID 76 (P): HA 4.331 4.331 4.597 -0.266 RESID 76 (P): CA 63.643 63.643 63.448 0.195 RESID 76 (P): CB 31.191 31.191 31.248 -0.057 RESID 77 (E): N 118.567 118.567 122.215 -3.648 RESID 77 (E): HA 4.223 4.223 4.318 -0.095 RESID 77 (E): CA 56.457 56.457 56.971 -0.514 RESID 77 (E): CB 28.811 28.811 31.057 -2.246 RESID 77 (E): H 8.491 8.491 8.285 0.206 RESID 78 (D): N 120.557 120.557 120.476 0.081 RESID 78 (D): CA 54.073 54.073 54.274 -0.201 RESID 78 (D): CB 40.455 40.455 41.874 -1.419 RESID 78 (D): H 8.015 8.015 8.407 -0.392 RESID 79 (R): N 121.090 121.090 124.634 -3.544 RESID 79 (R): CA 55.406 55.406 56.505 -1.099 RESID 79 (R): CB 29.636 29.636 31.403 -1.767 RESID 79 (R): H 8.120 8.120 8.598 -0.478 RESID 80 (S): N 118.342 118.342 114.964 3.378 RESID 80 (S): HA 4.704 4.704 4.707 -0.003 RESID 80 (S): CA 56.232 56.232 56.576 -0.344 RESID 80 (S): CB 62.761 62.761 64.519 -1.758 RESID 80 (S): H 8.337 8.337 8.147 0.190 RESID 81 (P): CA 62.870 62.870 62.865 0.005 RESID 81 (P): CB 31.134 31.134 32.434 -1.300 RESID 82 (S): N 117.424 117.424 116.318 1.106 RESID 82 (S): HA 4.726 4.726 4.724 0.002 RESID 82 (S): CA 55.808 55.808 55.850 -0.042 RESID 82 (S): CB 62.903 62.903 63.842 -0.938 RESID 82 (S): H 8.358 8.358 8.174 0.184 RESID 83 (P): CA 62.778 62.778 62.498 0.279 RESID 84 (E): N 122.184 122.184 120.777 1.407 RESID 84 (E): HA 4.539 4.539 4.234 0.305 RESID 84 (E): CA 53.934 53.934 57.450 -3.516 RESID 84 (E): CB 28.861 28.861 29.231 -0.370 RESID 84 (E): H 8.295 8.295 8.694 -0.399 RESID 85 (P): CA 62.675 62.675 62.634 0.041 RESID 85 (P): CB 31.123 31.123 32.187 -1.064 RESID 86 (I): N 120.522 120.522 120.196 0.326 RESID 86 (I): CA 60.553 60.553 61.405 -0.852 RESID 86 (I): CB 38.305 38.305 38.925 -0.619 RESID 86 (I): H 8.052 8.052 7.921 0.131 RESID 87 (Y): N 123.178 123.178 129.222 -6.044 RESID 87 (Y): HA 4.905 4.905 4.511 0.394 RESID 87 (Y): CA 56.744 56.744 58.072 -1.329 RESID 87 (Y): CB 39.324 39.324 39.109 0.215 RESID 87 (Y): H 8.272 8.272 8.432 -0.160 RESID 88 (N): N 120.123 120.123 122.915 -2.792 RESID 88 (N): HA 4.801 4.801 4.511 0.290 RESID 88 (N): CA 51.734 51.734 52.877 -1.143 RESID 88 (N): CB 38.209 38.209 39.206 -0.997 RESID 88 (N): H 8.466 8.466 8.106 0.360 RESID 89 (S): N 115.872 115.872 118.157 -2.285 RESID 89 (S): HA 4.276 4.276 4.141 0.135 RESID 89 (S): CA 59.589 59.589 59.644 -0.055 RESID 89 (S): CB 62.695 62.695 63.759 -1.064 RESID 89 (S): H 8.460 8.460 8.599 -0.139 RESID 90 (E): CA 56.320 56.320 58.252 -1.932 RESID 90 (E): CB 29.074 29.074 28.773 0.301 RESID 91 (G): N 108.520 108.520 109.236 -0.716 RESID 91 (G): CA 45.175 45.175 45.000 0.175 RESID 91 (G): H 8.245 8.245 8.354 -0.109 RESID 92 (K): N 120.880 120.880 120.956 -0.076 RESID 92 (K): CA 55.393 55.393 56.654 -1.261 RESID 92 (K): CB 32.047 32.047 32.856 -0.809 RESID 92 (K): H 8.022 8.022 7.669 0.353 RESID 93 (R): N 123.484 123.484 117.061 6.423 RESID 93 (R): HA 4.230 4.230 3.900 0.330 RESID 93 (R): CA 55.894 55.894 58.080 -2.186 RESID 93 (R): CB 30.480 30.480 28.744 1.736 RESID 93 (R): H 8.476 8.476 8.411 0.065 RESID 94 (L): N 124.336 124.336 120.371 3.965 RESID 94 (L): HA 4.323 4.323 4.457 -0.134 RESID 94 (L): CA 54.606 54.606 54.249 0.356 RESID 94 (L): H 8.391 8.391 8.016 0.375 RESID 95 (N): N 119.662 119.662 117.349 2.313 RESID 95 (N): HA 4.793 4.793 4.702 0.091 RESID 95 (N): CA 52.490 52.490 54.060 -1.570 RESID 95 (N): CB 38.070 38.070 39.023 -0.952 RESID 95 (N): H 8.533 8.533 8.315 0.218 RESID 96 (T): N 114.180 114.180 117.262 -3.082 RESID 96 (T): CA 62.469 62.469 62.877 -0.408 RESID 96 (T): H 8.128 8.128 8.567 -0.439 RESID 97 (R): N 122.577 122.577 122.561 0.016 RESID 97 (R): CA 58.053 58.053 59.767 -1.714 RESID 97 (R): H 8.626 8.626 8.531 0.095 RESID 98 (E): N 121.594 121.594 120.441 1.153 RESID 98 (E): CA 58.320 58.320 59.685 -1.365 RESID 98 (E): H 8.607 8.607 8.782 -0.175 RESID 100 (R): CA 58.113 58.113 60.058 -1.945 RESID 101 (T): N 115.806 115.806 116.556 -0.750 RESID 101 (T): HA 3.987 3.987 3.961 0.026 RESID 101 (T): CA 64.627 64.627 66.645 -2.018 RESID 101 (T): H 8.091 8.091 7.976 0.115 RESID 102 (R): N 122.017 122.017 120.553 1.464 RESID 102 (R): CA 60.055 60.055 59.822 0.233 RESID 102 (R): H 8.430 8.430 8.396 0.034 RESID 103 (K): N 117.689 117.689 119.738 -2.049 RESID 103 (K): CA 58.573 58.573 58.167 0.406 RESID 103 (K): H 7.975 7.975 8.240 -0.265 RESID 104 (K): N 119.765 119.765 119.806 -0.041 RESID 104 (K): CA 58.500 58.500 58.666 -0.166 RESID 104 (K): CB 31.083 31.083 31.754 -0.671 RESID 104 (K): H 7.674 7.674 7.538 0.136 RESID 105 (L): N 120.812 120.812 118.921 1.891 RESID 105 (L): CA 57.813 57.813 58.087 -0.274 RESID 105 (L): H 8.120 8.120 7.876 0.244 RESID 106 (E): N 118.877 118.877 118.806 0.071 RESID 106 (E): CA 59.150 59.150 59.627 -0.477 RESID 106 (E): CB 29.012 29.012 29.017 -0.005 RESID 106 (E): H 8.707 8.707 7.945 0.762 RESID 107 (E): N 122.176 122.176 118.872 3.304 RESID 107 (E): H 8.357 8.357 8.158 0.199 RESID 108 (E): N 121.565 121.565 119.671 1.894 RESID 108 (E): H 8.322 8.322 7.996 0.326 RESID 109 (R): N 118.431 118.431 119.887 -1.456 RESID 109 (R): H 8.613 8.613 8.200 0.413 RESID 110 (H): N 119.577 119.577 118.402 1.175 RESID 110 (H): CA 60.031 60.031 59.194 0.837 RESID 110 (H): H 8.541 8.541 8.574 -0.033 RESID 111 (N): N 119.551 119.551 118.466 1.085 RESID 111 (N): CB 36.981 36.981 38.324 -1.343 RESID 111 (N): H 8.401 8.401 8.177 0.224 RESID 112 (L): N 121.995 121.995 119.976 2.019 RESID 112 (L): CA 57.434 57.434 57.734 -0.300 RESID 112 (L): H 8.088 8.088 7.616 0.472 RESID 113 (I): N 121.510 121.510 120.799 0.711 RESID 113 (I): CA 65.489 65.489 64.708 0.781 RESID 113 (I): H 8.527 8.527 8.653 -0.126 RESID 114 (T): N 115.127 115.127 116.091 -0.964 RESID 114 (T): HA 3.748 3.748 3.959 -0.211 RESID 114 (T): CA 66.173 66.173 67.643 -1.470 RESID 114 (T): CB 68.210 68.210 68.456 -0.246 RESID 114 (T): H 8.102 8.102 8.479 -0.377 RESID 115 (E): N 123.316 123.316 122.171 1.145 RESID 115 (E): CA 58.663 58.663 59.249 -0.587 RESID 115 (E): CB 28.390 28.390 29.585 -1.195 RESID 115 (E): H 7.473 7.473 7.547 -0.074 RESID 116 (M): N 119.934 119.934 119.929 0.005 RESID 116 (M): CA 56.561 56.561 59.261 -2.700 RESID 116 (M): H 8.442 8.442 8.565 -0.123 RESID 117 (V): N 117.688 117.688 119.910 -2.222 RESID 117 (V): HA 3.946 3.946 4.230 -0.284 RESID 117 (V): CA 61.989 61.989 66.225 -4.236 RESID 117 (V): H 8.332 8.332 8.688 -0.356 RESID 118 (A): N 120.568 120.568 121.948 -1.380 RESID 118 (A): HA 4.173 4.173 4.158 0.015 RESID 118 (A): CA 53.531 53.531 54.886 -1.355 RESID 118 (A): CB 17.606 17.606 18.673 -1.067 RESID 118 (A): H 7.143 7.143 7.527 -0.384 RESID 119 (L): N 118.032 118.032 118.212 -0.180 RESID 119 (L): CA 56.245 56.245 56.537 -0.292 RESID 119 (L): H 7.585 7.585 8.103 -0.518 RESID 120 (N): N 115.407 115.407 115.610 -0.203 RESID 120 (N): HA 5.065 5.065 5.151 -0.086 RESID 120 (N): CA 49.613 49.613 50.076 -0.463 RESID 120 (N): CB 38.651 38.651 39.923 -1.272 RESID 120 (N): H 8.512 8.512 8.156 0.356 RESID 121 (P): HA 4.711 4.711 4.582 0.129 RESID 121 (P): CA 63.796 63.796 64.613 -0.817 RESID 121 (P): CB 31.383 31.383 32.356 -0.973 RESID 122 (D): N 115.768 115.768 117.523 -1.755 RESID 122 (D): CA 53.863 53.863 53.746 0.117 RESID 122 (D): CB 40.647 40.647 41.573 -0.926 RESID 122 (D): H 7.676 7.676 8.013 -0.337 RESID 123 (F): N 122.733 122.733 121.679 1.054 RESID 123 (F): HA 4.181 4.181 4.401 -0.220 RESID 123 (F): CA 58.501 58.501 58.777 -0.276 RESID 123 (F): CB 38.660 38.660 39.666 -1.006 RESID 123 (F): H 7.989 7.989 7.461 0.528 RESID 124 (K): N 129.392 129.392 128.628 0.764 RESID 124 (K): HA 4.592 4.592 4.396 0.196 RESID 124 (K): CA 51.210 51.210 51.996 -0.786 RESID 124 (K): CB 31.495 31.495 31.906 -0.411 RESID 124 (K): H 7.686 7.686 8.318 -0.632 RESID 125 (P): HA 4.139 4.139 4.240 -0.101 RESID 125 (P): CA 60.556 60.556 61.336 -0.780 RESID 126 (P): HA 4.771 4.771 4.344 0.427 RESID 126 (P): CA 62.246 62.246 62.945 -0.699 RESID 126 (P): CB 31.352 31.352 32.172 -0.820 RESID 127 (A): N 123.830 123.830 124.702 -0.872 RESID 127 (A): HA 4.105 4.105 4.067 0.038 RESID 127 (A): CA 54.149 54.149 54.531 -0.382 RESID 127 (A): CB 18.076 18.076 18.776 -0.700 RESID 127 (A): H 8.691 8.691 8.588 0.103 RESID 128 (D): N 112.954 112.954 114.818 -1.864 RESID 128 (D): CA 53.203 53.203 55.542 -2.339 RESID 128 (D): CB 39.728 39.728 40.832 -1.104 RESID 128 (D): H 8.403 8.403 8.447 -0.044 RESID 129 (Y): N 121.200 121.200 120.394 0.806 RESID 129 (Y): CA 57.918 57.918 57.900 0.018 RESID 129 (Y): CB 38.075 38.075 40.049 -1.974 RESID 129 (Y): H 7.650 7.650 7.378 0.272 RESID 130 (K): N 129.878 129.878 129.328 0.550 RESID 130 (K): HA 4.361 4.361 4.536 -0.175 RESID 130 (K): CA 52.063 52.063 53.481 -1.418 RESID 130 (K): CB 32.565 32.565 32.092 0.473 RESID 130 (K): H 7.784 7.784 7.957 -0.173 RESID 132 (P): CA 62.394 62.394 64.064 -1.670 RESID 132 (P): CB 29.945 29.945 31.831 -1.887 RESID 133 (A): N 124.238 124.238 118.304 5.934 RESID 133 (A): HA 4.293 4.293 4.322 -0.029 RESID 133 (A): CA 52.004 52.004 52.636 -0.631 RESID 133 (A): CB 18.521 18.521 18.905 -0.384 RESID 133 (A): H 8.375 8.375 7.907 0.468 N HA C CA CB H RESID 4 (G): -4.244 ----- ----- -0.311 ----- -0.215 RESID 5 (A): 1.323 -0.311 ----- 0.778 -1.836 0.127 RESID 6 (N): -0.237 -0.273 ----- -1.907 -1.248 -0.347 RESID 7 (A): 2.226 -0.194 ----- 0.216 -0.342 -0.080 RESID 8 (T): -0.010 0.046 ----- -0.784 -0.138 0.418 RESID 9 (P): ----- ----- ----- 0.044 -1.094 ----- RESID 10 (L): 0.176 -0.207 ----- 0.698 ----- 0.509 RESID 11 (D): -0.079 ----- ----- 0.338 -0.995 -0.146 RESID 12 (F): -3.917 ----- ----- 0.118 -1.030 -0.331 RESID 13 (P): ----- ----- ----- -0.448 -1.063 ----- RESID 14 (S): -2.803 ----- ----- 0.894 -0.930 0.086 RESID 15 (K): 2.844 ----- ----- -1.580 1.143 -0.267 RESID 18 (K): ----- ----- ----- ----- -1.655 ----- RESID 19 (R): -0.042 ----- ----- -0.302 -1.432 0.177 RESID 20 (S): -3.265 ----- ----- -2.126 -0.012 -0.162 RESID 21 (R): 4.842 ----- ----- 0.149 -2.724 1.277 RESID 22 (W): 1.279 ----- ----- 0.438 -0.158 -0.015 RESID 23 (N): 2.933 ----- ----- 0.655 -1.176 0.561 RESID 24 (Q): 5.604 ----- ----- -0.525 -0.774 0.215 RESID 25 (D): -0.354 ----- ----- 0.006 -1.942 0.516 RESID 26 (T): -4.098 ----- ----- 0.691 -1.736 0.154 RESID 27 (M): 3.930 ----- ----- -1.865 -1.925 0.022 RESID 30 (K): ----- ----- ----- 0.204 -1.465 ----- RESID 31 (T): 0.877 ----- ----- -0.853 -1.042 -0.063 RESID 32 (V): 5.881 ----- ----- 1.609 ----- 0.914 RESID 33 (I): 9.039 ----- ----- -1.315 ----- 0.321 RESID 34 (P): ----- ----- ----- 0.396 -1.085 ----- RESID 35 (G): 3.281 ----- ----- -0.025 ----- -0.132 RESID 36 (M): -0.256 0.046 ----- -0.462 -1.210 0.495 RESID 38 (T): -1.268 ----- ----- ----- ----- 0.074 RESID 39 (V): ----- ----- ----- 0.376 ----- ----- RESID 40 (I): 1.018 ----- ----- ----- -1.937 -0.058 RESID 42 (P): ----- ----- ----- -0.837 0.163 ----- RESID 43 (G): -5.019 ----- ----- 0.771 ----- -0.164 RESID 44 (L): -1.317 ----- ----- -0.021 ----- 0.157 RESID 45 (T): -2.441 ----- ----- -0.419 -0.245 0.161 RESID 46 (R): -2.047 ----- ----- 0.321 -0.800 -0.099 RESID 47 (E): -0.108 ----- ----- 0.145 -0.490 0.219 RESID 48 (Q): -0.075 ----- ----- -0.837 0.212 0.033 RESID 49 (E): 1.902 ----- ----- -0.004 -0.598 0.236 RESID 50 (R): 0.318 ----- ----- -0.429 -1.567 0.280 RESID 51 (A): -3.908 ----- ----- -0.474 -0.772 -0.052 RESID 52 (Y): -0.319 ----- ----- -0.765 ----- -0.129 RESID 53 (I): -0.394 ----- ----- -1.380 -0.980 -0.147 RESID 54 (V): 3.792 -0.150 ----- 0.500 ----- 0.012 RESID 55 (Q): -1.139 ----- ----- 0.525 -1.451 0.090 RESID 56 (L): 5.239 ----- ----- ----- ----- 0.419 RESID 57 (Q): 3.662 ----- ----- 0.249 ----- 0.891 RESID 58 (I): -0.678 ----- ----- 0.407 ----- 0.179 RESID 59 (E): 3.264 ----- ----- -0.312 0.168 -0.138 RESID 61 (L): ----- ----- ----- -0.267 ----- ----- RESID 62 (T): 1.078 -0.141 ----- 0.356 0.062 0.115 RESID 65 (L): 3.055 ----- ----- -0.587 ----- 0.536 RESID 66 (R): 0.776 ----- ----- -0.716 -0.843 0.003 RESID 67 (T): 0.078 -0.083 ----- 0.885 0.309 -0.077 RESID 68 (G): 0.123 ----- ----- 0.437 ----- 0.175 RESID 69 (D): 1.624 ----- ----- -0.788 -1.097 0.248 RESID 70 (L): -5.674 ----- ----- 0.159 ----- 0.382 RESID 71 (G): 3.348 ----- ----- 0.115 ----- 0.336 RESID 72 (I): 1.809 ----- ----- -0.906 -0.361 -0.275 RESID 73 (P): ----- -0.103 ----- -0.377 ----- ----- RESID 74 (P): ----- ----- ----- -0.743 -0.967 ----- RESID 75 (N): -3.533 -0.036 ----- -0.938 -1.060 -0.043 RESID 76 (P): ----- -0.266 ----- 0.195 -0.057 ----- RESID 77 (E): -3.648 -0.095 ----- -0.514 -2.246 0.206 RESID 78 (D): 0.081 ----- ----- -0.201 -1.419 -0.392 RESID 79 (R): -3.544 ----- ----- -1.099 -1.767 -0.478 RESID 80 (S): 3.378 -0.003 ----- -0.344 -1.758 0.190 RESID 81 (P): ----- ----- ----- 0.005 -1.300 ----- RESID 82 (S): 1.106 0.002 ----- -0.042 -0.938 0.184 RESID 83 (P): ----- ----- ----- 0.279 ----- ----- RESID 84 (E): 1.407 0.305 ----- -3.516 -0.370 -0.399 RESID 85 (P): ----- ----- ----- 0.041 -1.064 ----- RESID 86 (I): 0.326 ----- ----- -0.852 -0.619 0.131 RESID 87 (Y): -6.044 0.394 ----- -1.329 0.215 -0.160 RESID 88 (N): -2.792 0.290 ----- -1.143 -0.997 0.360 RESID 89 (S): -2.285 0.135 ----- -0.055 -1.064 -0.139 RESID 90 (E): ----- ----- ----- -1.932 0.301 ----- RESID 91 (G): -0.716 ----- ----- 0.175 ----- -0.109 RESID 92 (K): -0.076 ----- ----- -1.261 -0.809 0.353 RESID 93 (R): 6.423 0.330 ----- -2.186 1.736 0.065 RESID 94 (L): 3.965 -0.134 ----- 0.356 ----- 0.375 RESID 95 (N): 2.313 0.091 ----- -1.570 -0.952 0.218 RESID 96 (T): -3.082 ----- ----- -0.408 ----- -0.439 RESID 97 (R): 0.016 ----- ----- -1.714 ----- 0.095 RESID 98 (E): 1.153 ----- ----- -1.365 ----- -0.175 RESID 100 (R): ----- ----- ----- -1.945 ----- ----- RESID 101 (T): -0.750 0.026 ----- -2.018 ----- 0.115 RESID 102 (R): 1.464 ----- ----- 0.233 ----- 0.034 RESID 103 (K): -2.049 ----- ----- 0.406 ----- -0.265 RESID 104 (K): -0.041 ----- ----- -0.166 -0.671 0.136 RESID 105 (L): 1.891 ----- ----- -0.274 ----- 0.244 RESID 106 (E): 0.071 ----- ----- -0.477 -0.005 0.762 RESID 107 (E): 3.304 ----- ----- ----- ----- 0.199 RESID 108 (E): 1.894 ----- ----- ----- ----- 0.326 RESID 109 (R): -1.456 ----- ----- ----- ----- 0.413 RESID 110 (H): 1.175 ----- ----- 0.837 ----- -0.033 RESID 111 (N): 1.085 ----- ----- ----- -1.343 0.224 RESID 112 (L): 2.019 ----- ----- -0.300 ----- 0.472 RESID 113 (I): 0.711 ----- ----- 0.781 ----- -0.126 RESID 114 (T): -0.964 -0.211 ----- -1.470 -0.246 -0.377 RESID 115 (E): 1.145 ----- ----- -0.587 -1.195 -0.074 RESID 116 (M): 0.005 ----- ----- -2.700 ----- -0.123 RESID 117 (V): -2.222 -0.284 ----- -4.236 ----- -0.356 RESID 118 (A): -1.380 0.015 ----- -1.355 -1.067 -0.384 RESID 119 (L): -0.180 ----- ----- -0.292 ----- -0.518 RESID 120 (N): -0.203 -0.086 ----- -0.463 -1.272 0.356 RESID 121 (P): ----- 0.129 ----- -0.817 -0.973 ----- RESID 122 (D): -1.755 ----- ----- 0.117 -0.926 -0.337 RESID 123 (F): 1.054 -0.220 ----- -0.276 -1.006 0.528 RESID 124 (K): 0.764 0.196 ----- -0.786 -0.411 -0.632 RESID 125 (P): ----- -0.101 ----- -0.780 ----- ----- RESID 126 (P): ----- 0.427 ----- -0.699 -0.820 ----- RESID 127 (A): -0.872 0.038 ----- -0.382 -0.700 0.103 RESID 128 (D): -1.864 ----- ----- -2.339 -1.104 -0.044 RESID 129 (Y): 0.806 ----- ----- 0.018 -1.974 0.272 RESID 130 (K): 0.550 -0.175 ----- -1.418 0.473 -0.173 RESID 132 (P): ----- ----- ----- -1.670 -1.887 ----- RESID 133 (A): 5.934 -0.029 ----- -0.631 -0.384 0.468 DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 100 Average Difference: -0.387 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 36 Average Difference: 0.027 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.052 ppm Count: 112 Average Difference: 0.474 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 79 Average Difference: 0.846 +/- 0.761 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 100 Average Difference: -0.085 +/- 0.325 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 115.730 2.551 RESID 3 (T): HA 4.220 4.220 4.470 -0.250 RESID 3 (T): CA 61.481 61.481 61.676 -0.195 RESID 3 (T): CB 69.427 69.427 69.115 0.312 RESID 3 (T): H 8.283 8.283 7.831 0.452 RESID 4 (G): N 111.418 111.418 111.512 -0.094 RESID 4 (G): CA 44.811 44.811 45.679 -0.868 RESID 4 (G): H 8.445 8.445 8.476 -0.031 RESID 5 (A): N 123.764 123.764 124.062 -0.298 RESID 5 (A): HA 4.324 4.324 3.841 0.483 RESID 5 (A): CA 52.237 52.237 54.234 -1.997 RESID 5 (A): CB 18.688 18.688 17.245 1.443 RESID 5 (A): H 8.229 8.229 8.004 0.225 RESID 6 (N): N 117.534 117.534 121.539 -4.005 RESID 6 (N): HA 4.672 4.672 4.676 -0.004 RESID 6 (N): CA 52.760 52.760 53.548 -0.788 RESID 6 (N): CB 38.294 38.294 39.117 -0.824 RESID 6 (N): H 8.426 8.426 8.767 -0.341 RESID 7 (A): N 124.230 124.230 121.106 3.124 RESID 7 (A): HA 4.375 4.375 4.602 -0.227 RESID 7 (A): CA 52.033 52.033 51.290 0.743 RESID 7 (A): CB 18.611 18.611 20.423 -1.812 RESID 7 (A): H 8.171 8.171 8.245 -0.074 RESID 8 (T): N 116.291 116.291 114.240 2.051 RESID 8 (T): HA 4.613 4.613 4.599 0.014 RESID 8 (T): CA 59.445 59.445 58.984 0.461 RESID 8 (T): CB 69.200 69.200 69.281 -0.081 RESID 8 (T): H 8.211 8.211 8.076 0.135 RESID 9 (P): CA 62.885 62.885 62.890 -0.005 RESID 9 (P): CB 31.241 31.241 32.359 -1.118 RESID 10 (L): N 121.874 121.874 124.838 -2.964 RESID 10 (L): HA 4.257 4.257 4.298 -0.041 RESID 10 (L): CA 54.751 54.751 56.166 -1.415 RESID 10 (L): H 8.245 8.245 8.456 -0.211 RESID 11 (D): N 120.266 120.266 123.271 -3.005 RESID 11 (D): CA 53.652 53.652 54.204 -0.552 RESID 11 (D): CB 40.760 40.760 42.023 -1.262 RESID 11 (D): H 8.091 8.091 8.715 -0.624 RESID 12 (F): N 121.243 121.243 120.914 0.329 RESID 12 (F): CA 55.502 55.502 54.997 0.505 RESID 12 (F): CB 38.370 38.370 39.519 -1.149 RESID 12 (F): H 8.058 8.058 7.865 0.193 RESID 13 (P): CA 63.035 63.035 63.502 -0.467 RESID 13 (P): CB 31.024 31.024 32.022 -0.998 RESID 14 (S): N 115.993 115.993 118.885 -2.892 RESID 14 (S): CA 58.010 58.010 57.090 0.920 RESID 14 (S): CB 63.227 63.227 64.152 -0.925 RESID 14 (S): H 8.301 8.301 8.280 0.021 RESID 15 (K): N 123.610 123.610 120.798 2.812 RESID 15 (K): CA 55.871 55.871 57.471 -1.600 RESID 15 (K): CB 32.035 32.035 30.886 1.149 RESID 15 (K): H 8.319 8.319 8.589 -0.270 RESID 18 (K): CB 32.178 32.178 33.840 -1.662 RESID 19 (R): N 121.722 121.722 121.909 -0.187 RESID 19 (R): CA 55.272 55.272 55.432 -0.160 RESID 19 (R): CB 30.231 30.231 31.731 -1.500 RESID 19 (R): H 8.327 8.327 8.115 0.212 RESID 20 (S): N 116.915 116.915 120.235 -3.320 RESID 20 (S): CA 56.632 56.632 58.641 -2.009 RESID 20 (S): CB 63.767 63.767 63.773 -0.006 RESID 20 (S): H 8.455 8.455 8.604 -0.149 RESID 21 (R): N 128.321 128.321 122.494 5.827 RESID 21 (R): CA 56.363 56.363 55.934 0.429 RESID 21 (R): CB 27.800 27.800 30.229 -2.429 RESID 21 (R): H 10.106 10.106 8.649 1.456 RESID 22 (W): N 122.075 122.075 120.590 1.485 RESID 22 (W): CA 57.297 57.297 56.758 0.539 RESID 22 (W): CB 28.494 28.494 28.741 -0.247 RESID 22 (W): H 8.077 8.077 8.082 -0.005 RESID 23 (N): N 122.985 122.985 119.661 3.324 RESID 23 (N): CA 53.861 53.861 53.358 0.503 RESID 23 (N): CB 38.205 38.205 39.758 -1.552 RESID 23 (N): H 8.817 8.817 8.312 0.505 RESID 24 (Q): N 122.244 122.244 114.977 7.267 RESID 24 (Q): CA 55.338 55.338 55.872 -0.534 RESID 24 (Q): CB 28.621 28.621 30.195 -1.574 RESID 24 (Q): H 8.795 8.795 8.467 0.328 RESID 25 (D): N 122.220 122.220 121.470 0.750 RESID 25 (D): CA 53.994 53.994 53.819 0.174 RESID 25 (D): CB 40.463 40.463 41.950 -1.487 RESID 25 (D): H 8.612 8.612 8.127 0.485 RESID 26 (T): N 114.228 114.228 114.664 -0.436 RESID 26 (T): CA 61.524 61.524 62.849 -1.325 RESID 26 (T): CB 69.198 69.198 67.995 1.203 RESID 26 (T): H 8.158 8.158 8.281 -0.123 RESID 27 (M): N 121.829 121.829 119.830 1.999 RESID 27 (M): CA 55.546 55.546 56.616 -1.070 RESID 27 (M): CB 31.644 31.644 33.409 -1.765 RESID 27 (M): H 8.438 8.438 8.293 0.145 RESID 30 (K): CA 55.776 55.776 57.084 -1.308 RESID 30 (K): CB 32.174 32.174 32.905 -0.731 RESID 31 (T): N 116.696 116.696 116.251 0.445 RESID 31 (T): CA 61.760 61.760 61.494 0.266 RESID 31 (T): CB 69.262 69.262 69.238 0.024 RESID 31 (T): H 8.214 8.214 7.804 0.410 RESID 32 (V): N 124.581 124.581 121.300 3.281 RESID 32 (V): CA 61.964 61.964 60.516 1.448 RESID 32 (V): H 8.262 8.262 8.389 -0.127 RESID 33 (I): N 128.095 128.095 125.446 2.649 RESID 33 (I): CA 57.573 57.573 58.091 -0.518 RESID 33 (I): H 8.606 8.606 8.266 0.340 RESID 34 (P): CA 63.255 63.255 62.844 0.410 RESID 34 (P): CB 31.086 31.086 32.640 -1.554 RESID 35 (G): N 110.169 110.169 111.060 -0.891 RESID 35 (G): CA 44.668 44.668 45.250 -0.582 RESID 35 (G): H 8.468 8.468 8.618 -0.150 RESID 36 (M): N 121.185 121.185 122.020 -0.835 RESID 36 (M): HA 4.833 4.833 4.707 0.126 RESID 36 (M): CA 52.739 52.739 52.938 -0.199 RESID 36 (M): CB 32.162 32.162 31.570 0.592 RESID 36 (M): H 8.235 8.235 8.344 -0.109 RESID 38 (T): N 113.487 113.487 110.086 3.401 RESID 38 (T): H 8.286 8.286 8.196 0.090 RESID 39 (V): CA 61.780 61.780 63.066 -1.286 RESID 40 (I): N 127.358 127.358 128.043 -0.685 RESID 40 (I): CB 36.993 36.993 39.081 -2.088 RESID 40 (I): H 8.254 8.254 8.151 0.103 RESID 42 (P): CA 62.198 62.198 63.209 -1.011 RESID 42 (P): CB 31.440 31.440 31.076 0.364 RESID 43 (G): N 107.143 107.143 112.378 -5.235 RESID 43 (G): CA 45.443 45.443 44.754 0.689 RESID 43 (G): H 8.405 8.405 8.547 -0.142 RESID 44 (L): N 120.813 120.813 120.904 -0.091 RESID 44 (L): CA 54.142 54.142 54.014 0.128 RESID 44 (L): H 8.148 8.148 7.867 0.281 RESID 45 (T): N 113.080 113.080 112.852 0.228 RESID 45 (T): CA 60.668 60.668 60.669 -0.001 RESID 45 (T): CB 70.540 70.540 70.898 -0.358 RESID 45 (T): H 8.571 8.571 8.371 0.200 RESID 46 (R): N 120.920 120.920 123.795 -2.875 RESID 46 (R): CA 59.422 59.422 58.822 0.600 RESID 46 (R): CB 28.617 28.617 29.216 -0.599 RESID 46 (R): H 8.814 8.814 8.901 -0.087 RESID 47 (E): N 119.131 119.131 119.057 0.074 RESID 47 (E): CA 59.797 59.797 59.659 0.138 RESID 47 (E): CB 28.200 28.200 28.663 -0.463 RESID 47 (E): H 8.836 8.836 8.679 0.157 RESID 48 (Q): N 119.702 119.702 119.718 -0.016 RESID 48 (Q): CA 57.803 57.803 58.646 -0.843 RESID 48 (Q): CB 28.555 28.555 28.317 0.238 RESID 48 (Q): H 7.758 7.758 7.792 -0.034 RESID 49 (E): N 122.252 122.252 120.232 2.020 RESID 49 (E): CA 59.663 59.663 59.615 0.048 RESID 49 (E): CB 28.792 28.792 29.426 -0.634 RESID 49 (E): H 8.885 8.885 8.573 0.312 RESID 50 (R): N 118.823 118.823 118.879 -0.056 RESID 50 (R): CA 57.785 57.785 58.175 -0.390 RESID 50 (R): CB 27.889 27.889 29.432 -1.543 RESID 50 (R): H 7.925 7.925 7.634 0.291 RESID 51 (A): N 119.205 119.205 123.056 -3.851 RESID 51 (A): CA 54.557 54.557 55.031 -0.474 RESID 51 (A): CB 17.465 17.465 18.237 -0.772 RESID 51 (A): H 7.978 7.978 8.037 -0.059 RESID 52 (Y): N 119.802 119.802 120.170 -0.368 RESID 52 (Y): CA 61.401 61.401 60.814 0.587 RESID 52 (Y): H 7.976 7.976 8.209 -0.233 RESID 53 (I): N 118.566 118.566 119.474 -0.908 RESID 53 (I): CA 63.981 63.981 63.899 0.082 RESID 53 (I): CB 37.334 37.334 38.373 -1.039 RESID 53 (I): H 7.934 7.934 7.776 0.158 RESID 54 (V): N 121.327 121.327 117.971 3.356 RESID 54 (V): HA 3.531 3.531 3.633 -0.102 RESID 54 (V): CA 66.363 66.363 65.720 0.643 RESID 54 (V): H 8.563 8.563 8.563 -0.000 RESID 55 (Q): N 119.475 119.475 120.927 -1.452 RESID 55 (Q): CA 59.584 59.584 58.964 0.620 RESID 55 (Q): CB 27.312 27.312 28.914 -1.602 RESID 55 (Q): H 8.207 8.207 8.104 0.103 RESID 56 (L): N 120.914 120.914 117.778 3.136 RESID 56 (L): H 7.780 7.780 7.383 0.397 RESID 57 (Q): N 122.652 122.652 119.336 3.316 RESID 57 (Q): CA 58.722 58.722 58.404 0.318 RESID 57 (Q): H 8.363 8.363 7.420 0.943 RESID 58 (I): N 120.955 120.955 121.080 -0.125 RESID 58 (I): CA 66.631 66.631 66.116 0.515 RESID 58 (I): H 8.876 8.876 8.631 0.245 RESID 59 (E): N 122.355 122.355 119.015 3.340 RESID 59 (E): CA 59.308 59.308 59.479 -0.171 RESID 59 (E): CB 29.193 29.193 29.017 0.176 RESID 59 (E): H 8.365 8.365 8.410 -0.045 RESID 61 (L): CA 57.885 57.885 57.826 0.059 RESID 62 (T): N 115.812 115.812 114.560 1.252 RESID 62 (T): HA 3.804 3.804 3.983 -0.179 RESID 62 (T): CA 67.067 67.067 66.671 0.396 RESID 62 (T): CB 68.378 68.378 68.280 0.098 RESID 62 (T): H 8.417 8.417 8.301 0.116 RESID 65 (L): N 118.411 118.411 115.371 3.040 RESID 65 (L): CA 56.765 56.765 57.375 -0.610 RESID 65 (L): H 8.196 8.196 7.675 0.521 RESID 66 (R): N 119.024 119.024 118.252 0.772 RESID 66 (R): CA 57.751 57.751 58.475 -0.724 RESID 66 (R): CB 29.682 29.682 30.534 -0.852 RESID 66 (R): H 8.199 8.199 8.210 -0.011 RESID 67 (T): N 109.711 109.711 109.649 0.062 RESID 67 (T): HA 4.357 4.357 4.443 -0.086 RESID 67 (T): CA 62.199 62.199 61.307 0.892 RESID 67 (T): CB 70.266 70.266 69.968 0.298 RESID 67 (T): H 7.993 7.993 8.081 -0.088 RESID 68 (G): N 110.782 110.782 110.659 0.123 RESID 68 (G): CA 45.519 45.519 45.071 0.448 RESID 68 (G): H 8.065 8.065 7.902 0.163 RESID 69 (D): N 121.620 121.620 121.174 0.446 RESID 69 (D): CA 53.196 53.196 53.637 -0.441 RESID 69 (D): CB 39.719 39.719 40.700 -0.980 RESID 69 (D): H 8.096 8.096 7.853 0.243 RESID 70 (L): N 120.862 120.862 124.770 -3.908 RESID 70 (L): CA 54.820 54.820 53.786 1.034 RESID 70 (L): H 8.023 8.023 8.015 0.008 RESID 71 (G): N 108.143 108.143 109.404 -1.261 RESID 71 (G): CA 45.026 45.026 44.947 0.079 RESID 71 (G): H 8.433 8.433 8.090 0.343 RESID 72 (I): N 121.288 121.288 119.373 1.915 RESID 72 (I): CA 58.132 58.132 57.486 0.646 RESID 72 (I): CB 37.749 37.749 38.762 -1.013 RESID 72 (I): H 7.863 7.863 7.324 0.539 RESID 73 (P): HA 4.665 4.665 4.724 -0.059 RESID 73 (P): CA 61.094 61.094 61.646 -0.552 RESID 74 (P): CA 62.599 62.599 63.373 -0.774 RESID 74 (P): CB 31.140 31.140 32.040 -0.900 RESID 75 (N): N 119.457 119.457 121.483 -2.026 RESID 75 (N): HA 4.972 4.972 5.067 -0.095 RESID 75 (N): CA 50.708 50.708 51.735 -1.027 RESID 75 (N): CB 38.220 38.220 38.434 -0.214 RESID 75 (N): H 8.476 8.476 8.666 -0.190 RESID 76 (P): HA 4.331 4.331 4.665 -0.334 RESID 76 (P): CA 63.643 63.643 62.544 1.099 RESID 76 (P): CB 31.191 31.191 32.267 -1.076 RESID 77 (E): N 118.567 118.567 118.390 0.177 RESID 77 (E): HA 4.223 4.223 4.075 0.148 RESID 77 (E): CA 56.457 56.457 56.745 -0.287 RESID 77 (E): CB 28.811 28.811 29.349 -0.538 RESID 77 (E): H 8.491 8.491 8.343 0.148 RESID 78 (D): N 120.557 120.557 120.157 0.400 RESID 78 (D): CA 54.073 54.073 53.496 0.577 RESID 78 (D): CB 40.455 40.455 42.302 -1.847 RESID 78 (D): H 8.015 8.015 8.339 -0.324 RESID 79 (R): N 121.090 121.090 123.612 -2.522 RESID 79 (R): CA 55.406 55.406 57.378 -1.972 RESID 79 (R): CB 29.636 29.636 30.644 -1.008 RESID 79 (R): H 8.120 8.120 8.812 -0.692 RESID 80 (S): N 118.342 118.342 116.816 1.526 RESID 80 (S): HA 4.704 4.704 4.793 -0.089 RESID 80 (S): CA 56.232 56.232 56.067 0.165 RESID 80 (S): CB 62.761 62.761 63.677 -0.916 RESID 80 (S): H 8.337 8.337 8.267 0.070 RESID 81 (P): CA 62.870 62.870 62.624 0.245 RESID 81 (P): CB 31.134 31.134 32.557 -1.423 RESID 82 (S): N 117.424 117.424 119.192 -1.768 RESID 82 (S): HA 4.726 4.726 4.752 -0.026 RESID 82 (S): CA 55.808 55.808 56.221 -0.413 RESID 82 (S): CB 62.903 62.903 63.697 -0.794 RESID 82 (S): H 8.358 8.358 8.242 0.116 RESID 83 (P): CA 62.778 62.778 63.271 -0.493 RESID 84 (E): N 122.184 122.184 127.168 -4.984 RESID 84 (E): HA 4.539 4.539 4.614 -0.075 RESID 84 (E): CA 53.934 53.934 53.292 0.641 RESID 84 (E): CB 28.861 28.861 29.435 -0.574 RESID 84 (E): H 8.295 8.295 8.278 0.017 RESID 85 (P): CA 62.675 62.675 62.817 -0.142 RESID 85 (P): CB 31.123 31.123 31.965 -0.842 RESID 86 (I): N 120.522 120.522 118.141 2.381 RESID 86 (I): CA 60.553 60.553 61.369 -0.816 RESID 86 (I): CB 38.305 38.305 38.427 -0.122 RESID 86 (I): H 8.052 8.052 7.764 0.288 RESID 87 (Y): N 123.178 123.178 125.419 -2.241 RESID 87 (Y): HA 4.905 4.905 4.660 0.245 RESID 87 (Y): CA 56.744 56.744 57.795 -1.051 RESID 87 (Y): CB 39.324 39.324 39.026 0.298 RESID 87 (Y): H 8.272 8.272 8.213 0.059 RESID 88 (N): N 120.123 120.123 123.637 -3.514 RESID 88 (N): HA 4.801 4.801 4.906 -0.105 RESID 88 (N): CA 51.734 51.734 52.692 -0.958 RESID 88 (N): CB 38.209 38.209 39.451 -1.242 RESID 88 (N): H 8.466 8.466 8.624 -0.158 RESID 89 (S): N 115.872 115.872 115.109 0.763 RESID 89 (S): HA 4.276 4.276 4.283 -0.007 RESID 89 (S): CA 59.589 59.589 60.491 -0.902 RESID 89 (S): CB 62.695 62.695 63.121 -0.426 RESID 89 (S): H 8.460 8.460 8.655 -0.195 RESID 90 (E): CA 56.320 56.320 56.492 -0.173 RESID 90 (E): CB 29.074 29.074 29.981 -0.907 RESID 91 (G): N 108.520 108.520 108.830 -0.310 RESID 91 (G): CA 45.175 45.175 44.841 0.334 RESID 91 (G): H 8.245 8.245 7.804 0.441 RESID 92 (K): N 120.880 120.880 122.149 -1.269 RESID 92 (K): CA 55.393 55.393 55.673 -0.280 RESID 92 (K): CB 32.047 32.047 32.477 -0.430 RESID 92 (K): H 8.022 8.022 8.565 -0.543 RESID 93 (R): N 123.484 123.484 123.764 -0.280 RESID 93 (R): HA 4.230 4.230 4.414 -0.184 RESID 93 (R): CA 55.894 55.894 56.603 -0.709 RESID 93 (R): CB 30.480 30.480 30.893 -0.413 RESID 93 (R): H 8.476 8.476 8.394 0.082 RESID 94 (L): N 124.336 124.336 119.552 4.784 RESID 94 (L): HA 4.323 4.323 4.457 -0.134 RESID 94 (L): CA 54.606 54.606 54.748 -0.142 RESID 94 (L): H 8.391 8.391 7.705 0.686 RESID 95 (N): N 119.662 119.662 121.388 -1.726 RESID 95 (N): HA 4.793 4.793 4.915 -0.122 RESID 95 (N): CA 52.490 52.490 53.933 -1.443 RESID 95 (N): CB 38.070 38.070 40.215 -2.145 RESID 95 (N): H 8.533 8.533 8.737 -0.204 RESID 96 (T): N 114.180 114.180 113.383 0.797 RESID 96 (T): CA 62.469 62.469 64.271 -1.802 RESID 96 (T): H 8.128 8.128 8.222 -0.094 RESID 97 (R): N 122.577 122.577 122.283 0.294 RESID 97 (R): CA 58.053 58.053 59.880 -1.827 RESID 97 (R): H 8.626 8.626 8.571 0.055 RESID 98 (E): N 121.594 121.594 120.656 0.938 RESID 98 (E): CA 58.320 58.320 59.662 -1.342 RESID 98 (E): H 8.607 8.607 8.821 -0.214 RESID 100 (R): CA 58.113 58.113 60.121 -2.008 RESID 101 (T): N 115.806 115.806 116.586 -0.780 RESID 101 (T): HA 3.987 3.987 4.018 -0.031 RESID 101 (T): CA 64.627 64.627 67.088 -2.461 RESID 101 (T): H 8.091 8.091 7.992 0.099 RESID 102 (R): N 122.017 122.017 120.601 1.416 RESID 102 (R): CA 60.055 60.055 59.782 0.273 RESID 102 (R): H 8.430 8.430 8.452 -0.022 RESID 103 (K): N 117.689 117.689 119.786 -2.097 RESID 103 (K): CA 58.573 58.573 58.225 0.348 RESID 103 (K): H 7.975 7.975 8.271 -0.296 RESID 104 (K): N 119.765 119.765 119.840 -0.075 RESID 104 (K): CA 58.500 58.500 58.699 -0.199 RESID 104 (K): CB 31.083 31.083 31.780 -0.697 RESID 104 (K): H 7.674 7.674 7.571 0.103 RESID 105 (L): N 120.812 120.812 118.962 1.850 RESID 105 (L): CA 57.813 57.813 58.126 -0.313 RESID 105 (L): H 8.120 8.120 7.914 0.206 RESID 106 (E): N 118.877 118.877 118.901 -0.024 RESID 106 (E): CA 59.150 59.150 59.761 -0.611 RESID 106 (E): CB 29.012 29.012 29.221 -0.209 RESID 106 (E): H 8.707 8.707 8.023 0.684 RESID 107 (E): N 122.176 122.176 118.963 3.213 RESID 107 (E): H 8.357 8.357 8.237 0.120 RESID 108 (E): N 121.565 121.565 119.713 1.852 RESID 108 (E): H 8.322 8.322 8.041 0.281 RESID 109 (R): N 118.431 118.431 119.920 -1.489 RESID 109 (R): H 8.613 8.613 8.247 0.366 RESID 110 (H): N 119.577 119.577 118.450 1.127 RESID 110 (H): CA 60.031 60.031 59.241 0.790 RESID 110 (H): H 8.541 8.541 8.645 -0.103 RESID 111 (N): N 119.551 119.551 118.480 1.071 RESID 111 (N): CB 36.981 36.981 38.330 -1.349 RESID 111 (N): H 8.401 8.401 8.204 0.197 RESID 112 (L): N 121.995 121.995 119.964 2.031 RESID 112 (L): CA 57.434 57.434 57.709 -0.276 RESID 112 (L): H 8.088 8.088 7.608 0.480 RESID 113 (I): N 121.510 121.510 120.848 0.662 RESID 113 (I): CA 65.489 65.489 64.737 0.752 RESID 113 (I): H 8.527 8.527 8.608 -0.081 RESID 114 (T): N 115.127 115.127 115.902 -0.775 RESID 114 (T): HA 3.748 3.748 4.002 -0.254 RESID 114 (T): CA 66.173 66.173 67.702 -1.529 RESID 114 (T): CB 68.210 68.210 68.232 -0.022 RESID 114 (T): H 8.102 8.102 8.454 -0.352 RESID 115 (E): N 123.316 123.316 122.103 1.213 RESID 115 (E): CA 58.663 58.663 59.224 -0.562 RESID 115 (E): CB 28.390 28.390 29.559 -1.169 RESID 115 (E): H 7.473 7.473 7.532 -0.059 RESID 116 (M): N 119.934 119.934 120.161 -0.227 RESID 116 (M): CA 56.561 56.561 59.247 -2.686 RESID 116 (M): H 8.442 8.442 8.458 -0.016 RESID 117 (V): N 117.688 117.688 119.830 -2.142 RESID 117 (V): HA 3.946 3.946 4.100 -0.154 RESID 117 (V): CA 61.989 61.989 66.174 -4.185 RESID 117 (V): H 8.332 8.332 8.623 -0.291 RESID 118 (A): N 120.568 120.568 121.909 -1.341 RESID 118 (A): HA 4.173 4.173 4.139 0.034 RESID 118 (A): CA 53.531 53.531 54.903 -1.372 RESID 118 (A): CB 17.606 17.606 18.690 -1.084 RESID 118 (A): H 7.143 7.143 7.525 -0.382 RESID 119 (L): N 118.032 118.032 118.199 -0.167 RESID 119 (L): CA 56.245 56.245 56.526 -0.281 RESID 119 (L): H 7.585 7.585 8.088 -0.503 RESID 120 (N): N 115.407 115.407 115.595 -0.188 RESID 120 (N): HA 5.065 5.065 5.140 -0.075 RESID 120 (N): CA 49.613 49.613 50.063 -0.450 RESID 120 (N): CB 38.651 38.651 39.910 -1.259 RESID 120 (N): H 8.512 8.512 8.141 0.371 RESID 121 (P): HA 4.711 4.711 4.575 0.136 RESID 121 (P): CA 63.796 63.796 64.607 -0.811 RESID 121 (P): CB 31.383 31.383 32.352 -0.969 RESID 122 (D): N 115.768 115.768 117.514 -1.746 RESID 122 (D): CA 53.863 53.863 53.734 0.129 RESID 122 (D): CB 40.647 40.647 41.568 -0.921 RESID 122 (D): H 7.676 7.676 8.005 -0.329 RESID 123 (F): N 122.733 122.733 121.668 1.065 RESID 123 (F): HA 4.181 4.181 4.391 -0.210 RESID 123 (F): CA 58.501 58.501 58.764 -0.263 RESID 123 (F): CB 38.660 38.660 39.642 -0.982 RESID 123 (F): H 7.989 7.989 7.448 0.541 RESID 124 (K): N 129.392 129.392 128.617 0.775 RESID 124 (K): HA 4.592 4.592 4.384 0.208 RESID 124 (K): CA 51.210 51.210 51.976 -0.766 RESID 124 (K): CB 31.495 31.495 31.903 -0.408 RESID 124 (K): H 7.686 7.686 8.308 -0.622 RESID 125 (P): HA 4.139 4.139 4.128 0.011 RESID 125 (P): CA 60.556 60.556 61.214 -0.658 RESID 126 (P): HA 4.771 4.771 4.338 0.433 RESID 126 (P): CA 62.246 62.246 62.980 -0.734 RESID 126 (P): CB 31.352 31.352 32.183 -0.831 RESID 127 (A): N 123.830 123.830 123.404 0.426 RESID 127 (A): HA 4.105 4.105 4.114 -0.009 RESID 127 (A): CA 54.149 54.149 54.324 -0.175 RESID 127 (A): CB 18.076 18.076 18.878 -0.802 RESID 127 (A): H 8.691 8.691 8.507 0.184 RESID 128 (D): N 112.954 112.954 116.176 -3.222 RESID 128 (D): CA 53.203 53.203 54.367 -1.164 RESID 128 (D): CB 39.728 39.728 40.893 -1.165 RESID 128 (D): H 8.403 8.403 8.227 0.176 RESID 129 (Y): N 121.200 121.200 121.947 -0.747 RESID 129 (Y): CA 57.918 57.918 59.300 -1.382 RESID 129 (Y): CB 38.075 38.075 38.774 -0.699 RESID 129 (Y): H 7.650 7.650 7.372 0.278 RESID 130 (K): N 129.878 129.878 129.532 0.346 RESID 130 (K): HA 4.361 4.361 4.363 -0.002 RESID 130 (K): CA 52.063 52.063 52.836 -0.773 RESID 130 (K): CB 32.565 32.565 32.579 -0.014 RESID 130 (K): H 7.784 7.784 8.029 -0.245 RESID 132 (P): CA 62.394 62.394 62.750 -0.356 RESID 132 (P): CB 29.945 29.945 32.344 -2.400 RESID 133 (A): N 124.238 124.238 126.995 -2.757 RESID 133 (A): HA 4.293 4.293 4.582 -0.289 RESID 133 (A): CA 52.004 52.004 51.976 0.028 RESID 133 (A): CB 18.521 18.521 20.305 -1.784 RESID 133 (A): H 8.375 8.375 8.103 0.272 N HA C CA CB H RESID 4 (G): -0.094 ----- ----- -0.868 ----- -0.031 RESID 5 (A): -0.298 0.483 ----- -1.997 1.443 0.225 RESID 6 (N): -4.005 -0.004 ----- -0.788 -0.824 -0.341 RESID 7 (A): 3.124 -0.227 ----- 0.743 -1.812 -0.074 RESID 8 (T): 2.051 0.014 ----- 0.461 -0.081 0.135 RESID 9 (P): ----- ----- ----- -0.005 -1.118 ----- RESID 10 (L): -2.964 -0.041 ----- -1.415 ----- -0.211 RESID 11 (D): -3.005 ----- ----- -0.552 -1.262 -0.624 RESID 12 (F): 0.329 ----- ----- 0.505 -1.149 0.193 RESID 13 (P): ----- ----- ----- -0.467 -0.998 ----- RESID 14 (S): -2.892 ----- ----- 0.920 -0.925 0.021 RESID 15 (K): 2.812 ----- ----- -1.600 1.149 -0.270 RESID 18 (K): ----- ----- ----- ----- -1.662 ----- RESID 19 (R): -0.187 ----- ----- -0.160 -1.500 0.212 RESID 20 (S): -3.320 ----- ----- -2.009 -0.006 -0.149 RESID 21 (R): 5.827 ----- ----- 0.429 -2.429 1.456 RESID 22 (W): 1.485 ----- ----- 0.539 -0.247 -0.005 RESID 23 (N): 3.324 ----- ----- 0.503 -1.552 0.505 RESID 24 (Q): 7.267 ----- ----- -0.534 -1.574 0.328 RESID 25 (D): 0.750 ----- ----- 0.174 -1.487 0.485 RESID 26 (T): -0.436 ----- ----- -1.325 1.203 -0.123 RESID 27 (M): 1.999 ----- ----- -1.070 -1.765 0.145 RESID 30 (K): ----- ----- ----- -1.308 -0.731 ----- RESID 31 (T): 0.445 ----- ----- 0.266 0.024 0.410 RESID 32 (V): 3.281 ----- ----- 1.448 ----- -0.127 RESID 33 (I): 2.649 ----- ----- -0.518 ----- 0.340 RESID 34 (P): ----- ----- ----- 0.410 -1.554 ----- RESID 35 (G): -0.891 ----- ----- -0.582 ----- -0.150 RESID 36 (M): -0.835 0.126 ----- -0.199 0.592 -0.109 RESID 38 (T): 3.401 ----- ----- ----- ----- 0.090 RESID 39 (V): ----- ----- ----- -1.286 ----- ----- RESID 40 (I): -0.685 ----- ----- ----- -2.088 0.103 RESID 42 (P): ----- ----- ----- -1.011 0.364 ----- RESID 43 (G): -5.235 ----- ----- 0.689 ----- -0.142 RESID 44 (L): -0.091 ----- ----- 0.128 ----- 0.281 RESID 45 (T): 0.228 ----- ----- -0.001 -0.358 0.200 RESID 46 (R): -2.875 ----- ----- 0.600 -0.599 -0.087 RESID 47 (E): 0.074 ----- ----- 0.138 -0.463 0.157 RESID 48 (Q): -0.016 ----- ----- -0.843 0.238 -0.034 RESID 49 (E): 2.020 ----- ----- 0.048 -0.634 0.312 RESID 50 (R): -0.056 ----- ----- -0.390 -1.543 0.291 RESID 51 (A): -3.851 ----- ----- -0.474 -0.772 -0.059 RESID 52 (Y): -0.368 ----- ----- 0.587 ----- -0.233 RESID 53 (I): -0.908 ----- ----- 0.082 -1.039 0.158 RESID 54 (V): 3.356 -0.102 ----- 0.643 ----- -0.000 RESID 55 (Q): -1.452 ----- ----- 0.620 -1.602 0.103 RESID 56 (L): 3.136 ----- ----- ----- ----- 0.397 RESID 57 (Q): 3.316 ----- ----- 0.318 ----- 0.943 RESID 58 (I): -0.125 ----- ----- 0.515 ----- 0.245 RESID 59 (E): 3.340 ----- ----- -0.171 0.176 -0.045 RESID 61 (L): ----- ----- ----- 0.059 ----- ----- RESID 62 (T): 1.252 -0.179 ----- 0.396 0.098 0.116 RESID 65 (L): 3.040 ----- ----- -0.610 ----- 0.521 RESID 66 (R): 0.772 ----- ----- -0.724 -0.852 -0.011 RESID 67 (T): 0.062 -0.086 ----- 0.892 0.298 -0.088 RESID 68 (G): 0.123 ----- ----- 0.448 ----- 0.163 RESID 69 (D): 0.446 ----- ----- -0.441 -0.980 0.243 RESID 70 (L): -3.908 ----- ----- 1.034 ----- 0.008 RESID 71 (G): -1.261 ----- ----- 0.079 ----- 0.343 RESID 72 (I): 1.915 ----- ----- 0.646 -1.013 0.539 RESID 73 (P): ----- -0.059 ----- -0.552 ----- ----- RESID 74 (P): ----- ----- ----- -0.774 -0.900 ----- RESID 75 (N): -2.026 -0.095 ----- -1.027 -0.214 -0.190 RESID 76 (P): ----- -0.334 ----- 1.099 -1.076 ----- RESID 77 (E): 0.177 0.148 ----- -0.287 -0.538 0.148 RESID 78 (D): 0.400 ----- ----- 0.577 -1.847 -0.324 RESID 79 (R): -2.522 ----- ----- -1.972 -1.008 -0.692 RESID 80 (S): 1.526 -0.089 ----- 0.165 -0.916 0.070 RESID 81 (P): ----- ----- ----- 0.245 -1.423 ----- RESID 82 (S): -1.768 -0.026 ----- -0.413 -0.794 0.116 RESID 83 (P): ----- ----- ----- -0.493 ----- ----- RESID 84 (E): -4.984 -0.075 ----- 0.641 -0.574 0.017 RESID 85 (P): ----- ----- ----- -0.142 -0.842 ----- RESID 86 (I): 2.381 ----- ----- -0.816 -0.122 0.288 RESID 87 (Y): -2.241 0.245 ----- -1.051 0.298 0.059 RESID 88 (N): -3.514 -0.105 ----- -0.958 -1.242 -0.158 RESID 89 (S): 0.763 -0.007 ----- -0.902 -0.426 -0.195 RESID 90 (E): ----- ----- ----- -0.173 -0.907 ----- RESID 91 (G): -0.310 ----- ----- 0.334 ----- 0.441 RESID 92 (K): -1.269 ----- ----- -0.280 -0.430 -0.543 RESID 93 (R): -0.280 -0.184 ----- -0.709 -0.413 0.082 RESID 94 (L): 4.784 -0.134 ----- -0.142 ----- 0.686 RESID 95 (N): -1.726 -0.122 ----- -1.443 -2.145 -0.204 RESID 96 (T): 0.797 ----- ----- -1.802 ----- -0.094 RESID 97 (R): 0.294 ----- ----- -1.827 ----- 0.055 RESID 98 (E): 0.938 ----- ----- -1.342 ----- -0.214 RESID 100 (R): ----- ----- ----- -2.008 ----- ----- RESID 101 (T): -0.780 -0.031 ----- -2.461 ----- 0.099 RESID 102 (R): 1.416 ----- ----- 0.273 ----- -0.022 RESID 103 (K): -2.097 ----- ----- 0.348 ----- -0.296 RESID 104 (K): -0.075 ----- ----- -0.199 -0.697 0.103 RESID 105 (L): 1.850 ----- ----- -0.313 ----- 0.206 RESID 106 (E): -0.024 ----- ----- -0.611 -0.209 0.684 RESID 107 (E): 3.213 ----- ----- ----- ----- 0.120 RESID 108 (E): 1.852 ----- ----- ----- ----- 0.281 RESID 109 (R): -1.489 ----- ----- ----- ----- 0.366 RESID 110 (H): 1.127 ----- ----- 0.790 ----- -0.103 RESID 111 (N): 1.071 ----- ----- ----- -1.349 0.197 RESID 112 (L): 2.031 ----- ----- -0.276 ----- 0.480 RESID 113 (I): 0.662 ----- ----- 0.752 ----- -0.081 RESID 114 (T): -0.775 -0.254 ----- -1.529 -0.022 -0.352 RESID 115 (E): 1.213 ----- ----- -0.562 -1.169 -0.059 RESID 116 (M): -0.227 ----- ----- -2.686 ----- -0.016 RESID 117 (V): -2.142 -0.154 ----- -4.185 ----- -0.291 RESID 118 (A): -1.341 0.034 ----- -1.372 -1.084 -0.382 RESID 119 (L): -0.167 ----- ----- -0.281 ----- -0.503 RESID 120 (N): -0.188 -0.075 ----- -0.450 -1.259 0.371 RESID 121 (P): ----- 0.136 ----- -0.811 -0.969 ----- RESID 122 (D): -1.746 ----- ----- 0.129 -0.921 -0.329 RESID 123 (F): 1.065 -0.210 ----- -0.263 -0.982 0.541 RESID 124 (K): 0.775 0.208 ----- -0.766 -0.408 -0.622 RESID 125 (P): ----- 0.011 ----- -0.658 ----- ----- RESID 126 (P): ----- 0.433 ----- -0.734 -0.831 ----- RESID 127 (A): 0.426 -0.009 ----- -0.175 -0.802 0.184 RESID 128 (D): -3.222 ----- ----- -1.164 -1.165 0.176 RESID 129 (Y): -0.747 ----- ----- -1.382 -0.699 0.278 RESID 130 (K): 0.346 -0.002 ----- -0.773 -0.014 -0.245 RESID 132 (P): ----- ----- ----- -0.356 -2.400 ----- RESID 133 (A): -2.757 -0.289 ----- 0.028 -1.784 0.272 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 100 Average Difference: -0.153 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 36 Average Difference: 0.036 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.973 ppm Count: 112 Average Difference: 0.384 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 79 Average Difference: 0.772 +/- 0.783 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 100 Average Difference: -0.076 +/- 0.329 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 118.281 118.281 114.795 3.486 RESID 3 (T): HA 4.220 4.220 4.413 -0.193 RESID 3 (T): CA 61.481 61.481 61.888 -0.407 RESID 3 (T): CB 69.427 69.427 70.089 -0.662 RESID 3 (T): H 8.283 8.283 8.535 -0.252 RESID 4 (G): N 111.418 111.418 110.436 0.982 RESID 4 (G): CA 44.811 44.811 45.139 -0.328 RESID 4 (G): H 8.445 8.445 8.199 0.246 RESID 5 (A): N 123.764 123.764 124.017 -0.253 RESID 5 (A): HA 4.324 4.324 4.356 -0.032 RESID 5 (A): CA 52.237 52.237 52.290 -0.053 RESID 5 (A): CB 18.688 18.688 19.928 -1.240 RESID 5 (A): H 8.229 8.229 8.134 0.095 RESID 6 (N): N 117.534 117.534 119.551 -2.017 RESID 6 (N): HA 4.672 4.672 4.798 -0.126 RESID 6 (N): CA 52.760 52.760 52.898 -0.138 RESID 6 (N): CB 38.294 38.294 39.156 -0.862 RESID 6 (N): H 8.426 8.426 8.318 0.108 RESID 7 (A): N 124.230 124.230 129.054 -4.824 RESID 7 (A): HA 4.375 4.375 4.736 -0.361 RESID 7 (A): CA 52.033 52.033 51.369 0.664 RESID 7 (A): CB 18.611 18.611 19.808 -1.196 RESID 7 (A): H 8.171 8.171 8.311 -0.140 RESID 8 (T): N 116.291 116.291 117.320 -1.029 RESID 8 (T): HA 4.613 4.613 4.630 -0.017 RESID 8 (T): CA 59.445 59.445 59.962 -0.517 RESID 8 (T): CB 69.200 69.200 69.139 0.061 RESID 8 (T): H 8.211 8.211 8.217 -0.006 RESID 9 (P): CA 62.885 62.885 62.665 0.220 RESID 9 (P): CB 31.241 31.241 32.425 -1.184 RESID 10 (L): N 121.874 121.874 122.151 -0.277 RESID 10 (L): HA 4.257 4.257 4.584 -0.327 RESID 10 (L): CA 54.751 54.751 54.856 -0.105 RESID 10 (L): H 8.245 8.245 8.169 0.076 RESID 11 (D): N 120.266 120.266 122.122 -1.856 RESID 11 (D): CA 53.652 53.652 53.916 -0.264 RESID 11 (D): CB 40.760 40.760 40.867 -0.107 RESID 11 (D): H 8.091 8.091 8.340 -0.249 RESID 12 (F): N 121.243 121.243 121.072 0.171 RESID 12 (F): CA 55.502 55.502 55.206 0.296 RESID 12 (F): CB 38.370 38.370 39.207 -0.837 RESID 12 (F): H 8.058 8.058 7.575 0.483 RESID 13 (P): CA 63.035 63.035 63.528 -0.493 RESID 13 (P): CB 31.024 31.024 32.024 -1.000 RESID 14 (S): N 115.993 115.993 119.160 -3.167 RESID 14 (S): CA 58.010 58.010 57.080 0.930 RESID 14 (S): CB 63.227 63.227 64.202 -0.975 RESID 14 (S): H 8.301 8.301 8.301 0.000 RESID 15 (K): N 123.610 123.610 120.815 2.795 RESID 15 (K): CA 55.871 55.871 57.519 -1.648 RESID 15 (K): CB 32.035 32.035 30.846 1.189 RESID 15 (K): H 8.319 8.319 8.591 -0.272 RESID 18 (K): CB 32.178 32.178 33.833 -1.655 RESID 19 (R): N 121.722 121.722 121.878 -0.156 RESID 19 (R): CA 55.272 55.272 55.492 -0.220 RESID 19 (R): CB 30.231 30.231 31.682 -1.451 RESID 19 (R): H 8.327 8.327 8.126 0.201 RESID 20 (S): N 116.915 116.915 120.199 -3.284 RESID 20 (S): CA 56.632 56.632 58.718 -2.086 RESID 20 (S): CB 63.767 63.767 63.780 -0.013 RESID 20 (S): H 8.455 8.455 8.604 -0.149 RESID 21 (R): N 128.321 128.321 123.363 4.958 RESID 21 (R): CA 56.363 56.363 56.241 0.122 RESID 21 (R): CB 27.800 27.800 30.450 -2.650 RESID 21 (R): H 10.106 10.106 8.800 1.306 RESID 22 (W): N 122.075 122.075 120.802 1.273 RESID 22 (W): CA 57.297 57.297 56.858 0.438 RESID 22 (W): CB 28.494 28.494 28.648 -0.154 RESID 22 (W): H 8.077 8.077 8.091 -0.014 RESID 23 (N): N 122.985 122.985 120.591 2.394 RESID 23 (N): CA 53.861 53.861 53.598 0.263 RESID 23 (N): CB 38.205 38.205 39.509 -1.304 RESID 23 (N): H 8.817 8.817 8.248 0.569 RESID 24 (Q): N 122.244 122.244 116.159 6.085 RESID 24 (Q): CA 55.338 55.338 55.958 -0.620 RESID 24 (Q): CB 28.621 28.621 29.606 -0.985 RESID 24 (Q): H 8.795 8.795 8.468 0.327 RESID 25 (D): N 122.220 122.220 121.684 0.536 RESID 25 (D): CA 53.994 53.994 53.882 0.112 RESID 25 (D): CB 40.463 40.463 42.031 -1.568 RESID 25 (D): H 8.612 8.612 8.034 0.578 RESID 26 (T): N 114.228 114.228 117.664 -3.436 RESID 26 (T): CA 61.524 61.524 62.645 -1.121 RESID 26 (T): CB 69.198 69.198 70.079 -0.881 RESID 26 (T): H 8.158 8.158 8.345 -0.187 RESID 27 (M): N 121.829 121.829 120.614 1.215 RESID 27 (M): CA 55.546 55.546 54.951 0.595 RESID 27 (M): CB 31.644 31.644 33.027 -1.383 RESID 27 (M): H 8.438 8.438 7.621 0.817 RESID 30 (K): CA 55.776 55.776 56.401 -0.625 RESID 30 (K): CB 32.174 32.174 33.372 -1.198 RESID 31 (T): N 116.696 116.696 115.126 1.570 RESID 31 (T): CA 61.760 61.760 61.582 0.178 RESID 31 (T): CB 69.262 69.262 70.868 -1.607 RESID 31 (T): H 8.214 8.214 7.725 0.489 RESID 32 (V): N 124.581 124.581 124.438 0.143 RESID 32 (V): CA 61.964 61.964 62.192 -0.228 RESID 32 (V): H 8.262 8.262 8.242 0.020 RESID 33 (I): N 128.095 128.095 128.605 -0.510 RESID 33 (I): CA 57.573 57.573 57.503 0.070 RESID 33 (I): H 8.606 8.606 8.158 0.448 RESID 34 (P): CA 63.255 63.255 62.734 0.521 RESID 34 (P): CB 31.086 31.086 31.571 -0.485 RESID 35 (G): N 110.169 110.169 113.248 -3.079 RESID 35 (G): CA 44.668 44.668 44.719 -0.051 RESID 35 (G): H 8.468 8.468 8.470 -0.002 RESID 36 (M): N 121.185 121.185 122.042 -0.857 RESID 36 (M): HA 4.833 4.833 4.647 0.186 RESID 36 (M): CA 52.739 52.739 52.268 0.471 RESID 36 (M): CB 32.162 32.162 31.932 0.230 RESID 36 (M): H 8.235 8.235 8.342 -0.107 RESID 38 (T): N 113.487 113.487 113.322 0.165 RESID 38 (T): H 8.286 8.286 8.349 -0.063 RESID 39 (V): CA 61.780 61.780 61.447 0.333 RESID 40 (I): N 127.358 127.358 127.614 -0.256 RESID 40 (I): CB 36.993 36.993 38.506 -1.513 RESID 40 (I): H 8.254 8.254 8.301 -0.047 RESID 42 (P): CA 62.198 62.198 63.837 -1.639 RESID 42 (P): CB 31.440 31.440 32.018 -0.578 RESID 43 (G): N 107.143 107.143 108.015 -0.872 RESID 43 (G): CA 45.443 45.443 44.390 1.053 RESID 43 (G): H 8.405 8.405 8.236 0.169 RESID 44 (L): N 120.813 120.813 121.150 -0.337 RESID 44 (L): CA 54.142 54.142 53.877 0.265 RESID 44 (L): H 8.148 8.148 7.362 0.786 RESID 45 (T): N 113.080 113.080 112.255 0.825 RESID 45 (T): CA 60.668 60.668 60.538 0.130 RESID 45 (T): CB 70.540 70.540 71.201 -0.661 RESID 45 (T): H 8.571 8.571 8.327 0.244 RESID 46 (R): N 120.920 120.920 123.912 -2.992 RESID 46 (R): CA 59.422 59.422 58.785 0.637 RESID 46 (R): CB 28.617 28.617 29.171 -0.554 RESID 46 (R): H 8.814 8.814 8.948 -0.134 RESID 47 (E): N 119.131 119.131 119.016 0.115 RESID 47 (E): CA 59.797 59.797 59.661 0.136 RESID 47 (E): CB 28.200 28.200 28.660 -0.460 RESID 47 (E): H 8.836 8.836 8.680 0.156 RESID 48 (Q): N 119.702 119.702 119.740 -0.038 RESID 48 (Q): CA 57.803 57.803 58.630 -0.827 RESID 48 (Q): CB 28.555 28.555 28.305 0.250 RESID 48 (Q): H 7.758 7.758 7.798 -0.040 RESID 49 (E): N 122.252 122.252 120.307 1.945 RESID 49 (E): CA 59.663 59.663 59.648 0.015 RESID 49 (E): CB 28.792 28.792 29.377 -0.585 RESID 49 (E): H 8.885 8.885 8.643 0.242 RESID 50 (R): N 118.823 118.823 118.852 -0.029 RESID 50 (R): CA 57.785 57.785 58.205 -0.420 RESID 50 (R): CB 27.889 27.889 29.421 -1.532 RESID 50 (R): H 7.925 7.925 7.641 0.284 RESID 51 (A): N 119.205 119.205 122.971 -3.766 RESID 51 (A): CA 54.557 54.557 55.019 -0.462 RESID 51 (A): CB 17.465 17.465 18.240 -0.775 RESID 51 (A): H 7.978 7.978 8.023 -0.045 RESID 52 (Y): N 119.802 119.802 120.303 -0.501 RESID 52 (Y): CA 61.401 61.401 61.472 -0.071 RESID 52 (Y): H 7.976 7.976 8.029 -0.053 RESID 53 (I): N 118.566 118.566 119.571 -1.005 RESID 53 (I): CA 63.981 63.981 65.555 -1.574 RESID 53 (I): CB 37.334 37.334 38.133 -0.799 RESID 53 (I): H 7.934 7.934 8.230 -0.296 RESID 54 (V): N 121.327 121.327 117.538 3.789 RESID 54 (V): HA 3.531 3.531 3.929 -0.398 RESID 54 (V): CA 66.363 66.363 65.237 1.125 RESID 54 (V): H 8.563 8.563 8.556 0.007 RESID 55 (Q): N 119.475 119.475 120.871 -1.396 RESID 55 (Q): CA 59.584 59.584 59.150 0.434 RESID 55 (Q): CB 27.312 27.312 28.605 -1.292 RESID 55 (Q): H 8.207 8.207 8.065 0.142 RESID 56 (L): N 120.914 120.914 118.764 2.150 RESID 56 (L): H 7.780 7.780 7.353 0.427 RESID 57 (Q): N 122.652 122.652 119.620 3.032 RESID 57 (Q): CA 58.722 58.722 58.942 -0.220 RESID 57 (Q): H 8.363 8.363 7.566 0.797 RESID 58 (I): N 120.955 120.955 120.818 0.137 RESID 58 (I): CA 66.631 66.631 66.083 0.548 RESID 58 (I): H 8.876 8.876 8.624 0.252 RESID 59 (E): N 122.355 122.355 119.248 3.107 RESID 59 (E): CA 59.308 59.308 59.614 -0.306 RESID 59 (E): CB 29.193 29.193 28.997 0.196 RESID 59 (E): H 8.365 8.365 8.463 -0.098 RESID 61 (L): CA 57.885 57.885 58.263 -0.378 RESID 62 (T): N 115.812 115.812 115.159 0.653 RESID 62 (T): HA 3.804 3.804 3.881 -0.077 RESID 62 (T): CA 67.067 67.067 67.025 0.042 RESID 62 (T): CB 68.378 68.378 68.531 -0.153 RESID 62 (T): H 8.417 8.417 8.319 0.098 RESID 65 (L): N 118.411 118.411 115.365 3.046 RESID 65 (L): CA 56.765 56.765 57.370 -0.605 RESID 65 (L): H 8.196 8.196 7.673 0.523 RESID 66 (R): N 119.024 119.024 117.918 1.106 RESID 66 (R): CA 57.751 57.751 58.457 -0.706 RESID 66 (R): CB 29.682 29.682 30.564 -0.882 RESID 66 (R): H 8.199 8.199 8.101 0.099 RESID 67 (T): N 109.711 109.711 109.613 0.098 RESID 67 (T): HA 4.357 4.357 4.453 -0.096 RESID 67 (T): CA 62.199 62.199 62.222 -0.023 RESID 67 (T): CB 70.266 70.266 70.311 -0.045 RESID 67 (T): H 7.993 7.993 8.106 -0.113 RESID 68 (G): N 110.782 110.782 110.929 -0.147 RESID 68 (G): CA 45.519 45.519 45.107 0.412 RESID 68 (G): H 8.065 8.065 7.921 0.144 RESID 69 (D): N 121.620 121.620 120.254 1.366 RESID 69 (D): CA 53.196 53.196 53.828 -0.632 RESID 69 (D): CB 39.719 39.719 40.953 -1.234 RESID 69 (D): H 8.096 8.096 7.814 0.282 RESID 70 (L): N 120.862 120.862 126.067 -5.205 RESID 70 (L): CA 54.820 54.820 55.064 -0.244 RESID 70 (L): H 8.023 8.023 7.718 0.305 RESID 71 (G): N 108.143 108.143 107.526 0.617 RESID 71 (G): CA 45.026 45.026 44.894 0.132 RESID 71 (G): H 8.433 8.433 8.080 0.353 RESID 72 (I): N 121.288 121.288 122.177 -0.889 RESID 72 (I): CA 58.132 58.132 58.648 -0.516 RESID 72 (I): CB 37.749 37.749 38.131 -0.382 RESID 72 (I): H 7.863 7.863 7.998 -0.135 RESID 73 (P): HA 4.665 4.665 4.507 0.158 RESID 73 (P): CA 61.094 61.094 62.122 -1.028 RESID 74 (P): CA 62.599 62.599 63.208 -0.609 RESID 74 (P): CB 31.140 31.140 32.275 -1.135 RESID 75 (N): N 119.457 119.457 121.215 -1.758 RESID 75 (N): HA 4.972 4.972 4.958 0.014 RESID 75 (N): CA 50.708 50.708 50.993 -0.285 RESID 75 (N): CB 38.220 38.220 39.445 -1.225 RESID 75 (N): H 8.476 8.476 8.437 0.039 RESID 76 (P): HA 4.331 4.331 4.494 -0.163 RESID 76 (P): CA 63.643 63.643 62.753 0.890 RESID 76 (P): CB 31.191 31.191 31.803 -0.612 RESID 77 (E): N 118.567 118.567 121.076 -2.509 RESID 77 (E): HA 4.223 4.223 4.133 0.090 RESID 77 (E): CA 56.457 56.457 57.133 -0.676 RESID 77 (E): CB 28.811 28.811 29.783 -0.972 RESID 77 (E): H 8.491 8.491 8.605 -0.114 RESID 78 (D): N 120.557 120.557 120.408 0.149 RESID 78 (D): CA 54.073 54.073 53.249 0.824 RESID 78 (D): CB 40.455 40.455 41.783 -1.328 RESID 78 (D): H 8.015 8.015 8.548 -0.533 RESID 79 (R): N 121.090 121.090 119.733 1.357 RESID 79 (R): CA 55.406 55.406 57.164 -1.758 RESID 79 (R): CB 29.636 29.636 30.515 -0.879 RESID 79 (R): H 8.120 8.120 8.442 -0.322 RESID 80 (S): N 118.342 118.342 117.491 0.851 RESID 80 (S): HA 4.704 4.704 4.746 -0.042 RESID 80 (S): CA 56.232 56.232 56.103 0.129 RESID 80 (S): CB 62.761 62.761 63.548 -0.787 RESID 80 (S): H 8.337 8.337 7.726 0.611 RESID 81 (P): CA 62.870 62.870 63.412 -0.542 RESID 81 (P): CB 31.134 31.134 32.153 -1.019 RESID 82 (S): N 117.424 117.424 119.277 -1.853 RESID 82 (S): HA 4.726 4.726 4.738 -0.012 RESID 82 (S): CA 55.808 55.808 56.427 -0.619 RESID 82 (S): CB 62.903 62.903 64.161 -1.258 RESID 82 (S): H 8.358 8.358 8.034 0.324 RESID 83 (P): CA 62.778 62.778 63.688 -0.910 RESID 84 (E): N 122.184 122.184 120.021 2.163 RESID 84 (E): HA 4.539 4.539 4.695 -0.156 RESID 84 (E): CA 53.934 53.934 53.578 0.356 RESID 84 (E): CB 28.861 28.861 31.636 -2.775 RESID 84 (E): H 8.295 8.295 8.159 0.136 RESID 85 (P): CA 62.675 62.675 62.892 -0.217 RESID 85 (P): CB 31.123 31.123 31.541 -0.418 RESID 86 (I): N 120.522 120.522 125.197 -4.675 RESID 86 (I): CA 60.553 60.553 61.315 -0.762 RESID 86 (I): CB 38.305 38.305 38.017 0.288 RESID 86 (I): H 8.052 8.052 8.351 -0.299 RESID 87 (Y): N 123.178 123.178 128.692 -5.514 RESID 87 (Y): HA 4.905 4.905 4.730 0.175 RESID 87 (Y): CA 56.744 56.744 57.924 -1.180 RESID 87 (Y): CB 39.324 39.324 41.280 -1.956 RESID 87 (Y): H 8.272 8.272 8.429 -0.157 RESID 88 (N): N 120.123 120.123 124.224 -4.101 RESID 88 (N): HA 4.801 4.801 4.783 0.018 RESID 88 (N): CA 51.734 51.734 52.407 -0.673 RESID 88 (N): CB 38.209 38.209 38.682 -0.473 RESID 88 (N): H 8.466 8.466 8.122 0.344 RESID 89 (S): N 115.872 115.872 118.427 -2.555 RESID 89 (S): HA 4.276 4.276 4.324 -0.048 RESID 89 (S): CA 59.589 59.589 58.810 0.779 RESID 89 (S): CB 62.695 62.695 64.124 -1.429 RESID 89 (S): H 8.460 8.460 8.705 -0.245 RESID 90 (E): CA 56.320 56.320 55.988 0.332 RESID 90 (E): CB 29.074 29.074 30.113 -1.040 RESID 91 (G): N 108.520 108.520 112.671 -4.151 RESID 91 (G): CA 45.175 45.175 44.789 0.386 RESID 91 (G): H 8.245 8.245 8.463 -0.218 RESID 92 (K): N 120.880 120.880 120.052 0.828 RESID 92 (K): CA 55.393 55.393 56.711 -1.318 RESID 92 (K): CB 32.047 32.047 32.686 -0.639 RESID 92 (K): H 8.022 8.022 8.016 0.006 RESID 93 (R): N 123.484 123.484 119.948 3.536 RESID 93 (R): HA 4.230 4.230 4.447 -0.217 RESID 93 (R): CA 55.894 55.894 55.359 0.535 RESID 93 (R): CB 30.480 30.480 31.077 -0.597 RESID 93 (R): H 8.476 8.476 8.120 0.356 RESID 94 (L): N 124.336 124.336 121.756 2.580 RESID 94 (L): HA 4.323 4.323 4.274 0.049 RESID 94 (L): CA 54.606 54.606 56.379 -1.773 RESID 94 (L): H 8.391 8.391 8.445 -0.054 RESID 95 (N): N 119.662 119.662 118.036 1.626 RESID 95 (N): HA 4.793 4.793 5.032 -0.239 RESID 95 (N): CA 52.490 52.490 53.049 -0.559 RESID 95 (N): CB 38.070 38.070 38.895 -0.825 RESID 95 (N): H 8.533 8.533 7.723 0.810 RESID 96 (T): N 114.180 114.180 118.037 -3.857 RESID 96 (T): CA 62.469 62.469 64.075 -1.606 RESID 96 (T): H 8.128 8.128 8.358 -0.230 RESID 97 (R): N 122.577 122.577 123.423 -0.846 RESID 97 (R): CA 58.053 58.053 59.817 -1.764 RESID 97 (R): H 8.626 8.626 8.718 -0.092 RESID 98 (E): N 121.594 121.594 121.317 0.277 RESID 98 (E): CA 58.320 58.320 59.470 -1.150 RESID 98 (E): H 8.607 8.607 8.220 0.387 RESID 100 (R): CA 58.113 58.113 59.995 -1.881 RESID 101 (T): N 115.806 115.806 116.211 -0.405 RESID 101 (T): HA 3.987 3.987 4.049 -0.062 RESID 101 (T): CA 64.627 64.627 66.357 -1.730 RESID 101 (T): H 8.091 8.091 7.954 0.137 RESID 102 (R): N 122.017 122.017 120.897 1.120 RESID 102 (R): CA 60.055 60.055 59.901 0.154 RESID 102 (R): H 8.430 8.430 8.425 0.005 RESID 103 (K): N 117.689 117.689 119.775 -2.086 RESID 103 (K): CA 58.573 58.573 58.217 0.356 RESID 103 (K): H 7.975 7.975 8.271 -0.296 RESID 104 (K): N 119.765 119.765 119.847 -0.082 RESID 104 (K): CA 58.500 58.500 58.694 -0.194 RESID 104 (K): CB 31.083 31.083 31.777 -0.694 RESID 104 (K): H 7.674 7.674 7.569 0.105 RESID 105 (L): N 120.812 120.812 118.960 1.852 RESID 105 (L): CA 57.813 57.813 58.124 -0.311 RESID 105 (L): H 8.120 8.120 7.913 0.207 RESID 106 (E): N 118.877 118.877 118.891 -0.014 RESID 106 (E): CA 59.150 59.150 59.755 -0.605 RESID 106 (E): CB 29.012 29.012 29.216 -0.204 RESID 106 (E): H 8.707 8.707 8.018 0.689 RESID 107 (E): N 122.176 122.176 118.955 3.221 RESID 107 (E): H 8.357 8.357 8.229 0.128 RESID 108 (E): N 121.565 121.565 119.711 1.854 RESID 108 (E): H 8.322 8.322 8.036 0.286 RESID 109 (R): N 118.431 118.431 119.912 -1.481 RESID 109 (R): H 8.613 8.613 8.243 0.370 RESID 110 (H): N 119.577 119.577 118.453 1.124 RESID 110 (H): CA 60.031 60.031 59.241 0.790 RESID 110 (H): H 8.541 8.541 8.642 -0.101 RESID 111 (N): N 119.551 119.551 118.483 1.068 RESID 111 (N): CB 36.981 36.981 38.331 -1.350 RESID 111 (N): H 8.401 8.401 8.202 0.199 RESID 112 (L): N 121.995 121.995 119.968 2.027 RESID 112 (L): CA 57.434 57.434 57.714 -0.280 RESID 112 (L): H 8.088 8.088 7.612 0.476 RESID 113 (I): N 121.510 121.510 120.749 0.761 RESID 113 (I): CA 65.489 65.489 64.605 0.884 RESID 113 (I): H 8.527 8.527 8.615 -0.088 RESID 114 (T): N 115.127 115.127 116.116 -0.989 RESID 114 (T): HA 3.748 3.748 3.929 -0.181 RESID 114 (T): CA 66.173 66.173 67.566 -1.393 RESID 114 (T): CB 68.210 68.210 68.375 -0.165 RESID 114 (T): H 8.102 8.102 8.432 -0.330 RESID 115 (E): N 123.316 123.316 122.146 1.170 RESID 115 (E): CA 58.663 58.663 59.229 -0.566 RESID 115 (E): CB 28.390 28.390 29.566 -1.176 RESID 115 (E): H 7.473 7.473 7.524 -0.051 RESID 116 (M): N 119.934 119.934 119.900 0.034 RESID 116 (M): CA 56.561 56.561 59.231 -2.670 RESID 116 (M): H 8.442 8.442 8.530 -0.088 RESID 117 (V): N 117.688 117.688 119.872 -2.184 RESID 117 (V): HA 3.946 3.946 4.196 -0.250 RESID 117 (V): CA 61.989 61.989 66.124 -4.135 RESID 117 (V): H 8.332 8.332 8.637 -0.305 RESID 118 (A): N 120.568 120.568 121.925 -1.357 RESID 118 (A): HA 4.173 4.173 4.148 0.025 RESID 118 (A): CA 53.531 53.531 54.872 -1.341 RESID 118 (A): CB 17.606 17.606 18.660 -1.054 RESID 118 (A): H 7.143 7.143 7.504 -0.361 RESID 119 (L): N 118.032 118.032 118.195 -0.163 RESID 119 (L): CA 56.245 56.245 56.524 -0.279 RESID 119 (L): H 7.585 7.585 8.086 -0.501 RESID 120 (N): N 115.407 115.407 115.597 -0.190 RESID 120 (N): HA 5.065 5.065 5.139 -0.074 RESID 120 (N): CA 49.613 49.613 50.063 -0.450 RESID 120 (N): CB 38.651 38.651 39.906 -1.254 RESID 120 (N): H 8.512 8.512 8.139 0.373 RESID 121 (P): HA 4.711 4.711 4.571 0.140 RESID 121 (P): CA 63.796 63.796 64.608 -0.812 RESID 121 (P): CB 31.383 31.383 32.349 -0.966 RESID 122 (D): N 115.768 115.768 117.497 -1.729 RESID 122 (D): CA 53.863 53.863 53.738 0.125 RESID 122 (D): CB 40.647 40.647 41.567 -0.920 RESID 122 (D): H 7.676 7.676 8.003 -0.327 RESID 123 (F): N 122.733 122.733 121.657 1.076 RESID 123 (F): HA 4.181 4.181 4.385 -0.204 RESID 123 (F): CA 58.501 58.501 58.756 -0.255 RESID 123 (F): CB 38.660 38.660 39.634 -0.974 RESID 123 (F): H 7.989 7.989 7.444 0.545 RESID 124 (K): N 129.392 129.392 128.608 0.784 RESID 124 (K): HA 4.592 4.592 4.373 0.219 RESID 124 (K): CA 51.210 51.210 51.967 -0.757 RESID 124 (K): CB 31.495 31.495 31.901 -0.406 RESID 124 (K): H 7.686 7.686 8.302 -0.616 RESID 125 (P): HA 4.139 4.139 4.127 0.012 RESID 125 (P): CA 60.556 60.556 61.199 -0.643 RESID 126 (P): HA 4.771 4.771 4.335 0.436 RESID 126 (P): CA 62.246 62.246 62.962 -0.716 RESID 126 (P): CB 31.352 31.352 32.178 -0.826 RESID 127 (A): N 123.830 123.830 124.845 -1.015 RESID 127 (A): HA 4.105 4.105 4.103 0.002 RESID 127 (A): CA 54.149 54.149 54.595 -0.446 RESID 127 (A): CB 18.076 18.076 18.735 -0.659 RESID 127 (A): H 8.691 8.691 8.611 0.080 RESID 128 (D): N 112.954 112.954 116.326 -3.372 RESID 128 (D): CA 53.203 53.203 55.042 -1.839 RESID 128 (D): CB 39.728 39.728 40.376 -0.648 RESID 128 (D): H 8.403 8.403 8.517 -0.114 RESID 129 (Y): N 121.200 121.200 122.365 -1.165 RESID 129 (Y): CA 57.918 57.918 59.545 -1.627 RESID 129 (Y): CB 38.075 38.075 38.749 -0.674 RESID 129 (Y): H 7.650 7.650 7.463 0.187 RESID 130 (K): N 129.878 129.878 128.518 1.360 RESID 130 (K): HA 4.361 4.361 4.512 -0.151 RESID 130 (K): CA 52.063 52.063 52.327 -0.264 RESID 130 (K): CB 32.565 32.565 32.097 0.468 RESID 130 (K): H 7.784 7.784 7.731 0.053 RESID 132 (P): CA 62.394 62.394 62.849 -0.455 RESID 132 (P): CB 29.945 29.945 31.075 -1.130 RESID 133 (A): N 124.238 124.238 122.897 1.341 RESID 133 (A): HA 4.293 4.293 4.080 0.213 RESID 133 (A): CA 52.004 52.004 52.914 -0.910 RESID 133 (A): CB 18.521 18.521 18.361 0.160 RESID 133 (A): H 8.375 8.375 7.658 0.717 N HA C CA CB H RESID 4 (G): 0.982 ----- ----- -0.328 ----- 0.246 RESID 5 (A): -0.253 -0.032 ----- -0.053 -1.240 0.095 RESID 6 (N): -2.017 -0.126 ----- -0.138 -0.862 0.108 RESID 7 (A): -4.824 -0.361 ----- 0.664 -1.196 -0.140 RESID 8 (T): -1.029 -0.017 ----- -0.517 0.061 -0.006 RESID 9 (P): ----- ----- ----- 0.220 -1.184 ----- RESID 10 (L): -0.277 -0.327 ----- -0.105 ----- 0.076 RESID 11 (D): -1.856 ----- ----- -0.264 -0.107 -0.249 RESID 12 (F): 0.171 ----- ----- 0.296 -0.837 0.483 RESID 13 (P): ----- ----- ----- -0.493 -1.000 ----- RESID 14 (S): -3.167 ----- ----- 0.930 -0.975 0.000 RESID 15 (K): 2.795 ----- ----- -1.648 1.189 -0.272 RESID 18 (K): ----- ----- ----- ----- -1.655 ----- RESID 19 (R): -0.156 ----- ----- -0.220 -1.451 0.201 RESID 20 (S): -3.284 ----- ----- -2.086 -0.013 -0.149 RESID 21 (R): 4.958 ----- ----- 0.122 -2.650 1.306 RESID 22 (W): 1.273 ----- ----- 0.438 -0.154 -0.014 RESID 23 (N): 2.394 ----- ----- 0.263 -1.304 0.569 RESID 24 (Q): 6.085 ----- ----- -0.620 -0.985 0.327 RESID 25 (D): 0.536 ----- ----- 0.112 -1.568 0.578 RESID 26 (T): -3.436 ----- ----- -1.121 -0.881 -0.187 RESID 27 (M): 1.215 ----- ----- 0.595 -1.383 0.817 RESID 30 (K): ----- ----- ----- -0.625 -1.198 ----- RESID 31 (T): 1.570 ----- ----- 0.178 -1.607 0.489 RESID 32 (V): 0.143 ----- ----- -0.228 ----- 0.020 RESID 33 (I): -0.510 ----- ----- 0.070 ----- 0.448 RESID 34 (P): ----- ----- ----- 0.521 -0.485 ----- RESID 35 (G): -3.079 ----- ----- -0.051 ----- -0.002 RESID 36 (M): -0.857 0.186 ----- 0.471 0.230 -0.107 RESID 38 (T): 0.165 ----- ----- ----- ----- -0.063 RESID 39 (V): ----- ----- ----- 0.333 ----- ----- RESID 40 (I): -0.256 ----- ----- ----- -1.513 -0.047 RESID 42 (P): ----- ----- ----- -1.639 -0.578 ----- RESID 43 (G): -0.872 ----- ----- 1.053 ----- 0.169 RESID 44 (L): -0.337 ----- ----- 0.265 ----- 0.786 RESID 45 (T): 0.825 ----- ----- 0.130 -0.661 0.244 RESID 46 (R): -2.992 ----- ----- 0.637 -0.554 -0.134 RESID 47 (E): 0.115 ----- ----- 0.136 -0.460 0.156 RESID 48 (Q): -0.038 ----- ----- -0.827 0.250 -0.040 RESID 49 (E): 1.945 ----- ----- 0.015 -0.585 0.242 RESID 50 (R): -0.029 ----- ----- -0.420 -1.532 0.284 RESID 51 (A): -3.766 ----- ----- -0.462 -0.775 -0.045 RESID 52 (Y): -0.501 ----- ----- -0.071 ----- -0.053 RESID 53 (I): -1.005 ----- ----- -1.574 -0.799 -0.296 RESID 54 (V): 3.789 -0.398 ----- 1.125 ----- 0.007 RESID 55 (Q): -1.396 ----- ----- 0.434 -1.292 0.142 RESID 56 (L): 2.150 ----- ----- ----- ----- 0.427 RESID 57 (Q): 3.032 ----- ----- -0.220 ----- 0.797 RESID 58 (I): 0.137 ----- ----- 0.548 ----- 0.252 RESID 59 (E): 3.107 ----- ----- -0.306 0.196 -0.098 RESID 61 (L): ----- ----- ----- -0.378 ----- ----- RESID 62 (T): 0.653 -0.077 ----- 0.042 -0.153 0.098 RESID 65 (L): 3.046 ----- ----- -0.605 ----- 0.523 RESID 66 (R): 1.106 ----- ----- -0.706 -0.882 0.099 RESID 67 (T): 0.098 -0.096 ----- -0.023 -0.045 -0.113 RESID 68 (G): -0.147 ----- ----- 0.412 ----- 0.144 RESID 69 (D): 1.366 ----- ----- -0.632 -1.234 0.282 RESID 70 (L): -5.205 ----- ----- -0.244 ----- 0.305 RESID 71 (G): 0.617 ----- ----- 0.132 ----- 0.353 RESID 72 (I): -0.889 ----- ----- -0.516 -0.382 -0.135 RESID 73 (P): ----- 0.158 ----- -1.028 ----- ----- RESID 74 (P): ----- ----- ----- -0.609 -1.135 ----- RESID 75 (N): -1.758 0.014 ----- -0.285 -1.225 0.039 RESID 76 (P): ----- -0.163 ----- 0.890 -0.612 ----- RESID 77 (E): -2.509 0.090 ----- -0.676 -0.972 -0.114 RESID 78 (D): 0.149 ----- ----- 0.824 -1.328 -0.533 RESID 79 (R): 1.357 ----- ----- -1.758 -0.879 -0.322 RESID 80 (S): 0.851 -0.042 ----- 0.129 -0.787 0.611 RESID 81 (P): ----- ----- ----- -0.542 -1.019 ----- RESID 82 (S): -1.853 -0.012 ----- -0.619 -1.258 0.324 RESID 83 (P): ----- ----- ----- -0.910 ----- ----- RESID 84 (E): 2.163 -0.156 ----- 0.356 -2.775 0.136 RESID 85 (P): ----- ----- ----- -0.217 -0.418 ----- RESID 86 (I): -4.675 ----- ----- -0.762 0.288 -0.299 RESID 87 (Y): -5.514 0.175 ----- -1.180 -1.956 -0.157 RESID 88 (N): -4.101 0.018 ----- -0.673 -0.473 0.344 RESID 89 (S): -2.555 -0.048 ----- 0.779 -1.429 -0.245 RESID 90 (E): ----- ----- ----- 0.332 -1.040 ----- RESID 91 (G): -4.151 ----- ----- 0.386 ----- -0.218 RESID 92 (K): 0.828 ----- ----- -1.318 -0.639 0.006 RESID 93 (R): 3.536 -0.217 ----- 0.535 -0.597 0.356 RESID 94 (L): 2.580 0.049 ----- -1.773 ----- -0.054 RESID 95 (N): 1.626 -0.239 ----- -0.559 -0.825 0.810 RESID 96 (T): -3.857 ----- ----- -1.606 ----- -0.230 RESID 97 (R): -0.846 ----- ----- -1.764 ----- -0.092 RESID 98 (E): 0.277 ----- ----- -1.150 ----- 0.387 RESID 100 (R): ----- ----- ----- -1.881 ----- ----- RESID 101 (T): -0.405 -0.062 ----- -1.730 ----- 0.137 RESID 102 (R): 1.120 ----- ----- 0.154 ----- 0.005 RESID 103 (K): -2.086 ----- ----- 0.356 ----- -0.296 RESID 104 (K): -0.082 ----- ----- -0.194 -0.694 0.105 RESID 105 (L): 1.852 ----- ----- -0.311 ----- 0.207 RESID 106 (E): -0.014 ----- ----- -0.605 -0.204 0.689 RESID 107 (E): 3.221 ----- ----- ----- ----- 0.128 RESID 108 (E): 1.854 ----- ----- ----- ----- 0.286 RESID 109 (R): -1.481 ----- ----- ----- ----- 0.370 RESID 110 (H): 1.124 ----- ----- 0.790 ----- -0.101 RESID 111 (N): 1.068 ----- ----- ----- -1.350 0.199 RESID 112 (L): 2.027 ----- ----- -0.280 ----- 0.476 RESID 113 (I): 0.761 ----- ----- 0.884 ----- -0.088 RESID 114 (T): -0.989 -0.181 ----- -1.393 -0.165 -0.330 RESID 115 (E): 1.170 ----- ----- -0.566 -1.176 -0.051 RESID 116 (M): 0.034 ----- ----- -2.670 ----- -0.088 RESID 117 (V): -2.184 -0.250 ----- -4.135 ----- -0.305 RESID 118 (A): -1.357 0.025 ----- -1.341 -1.054 -0.361 RESID 119 (L): -0.163 ----- ----- -0.279 ----- -0.501 RESID 120 (N): -0.190 -0.074 ----- -0.450 -1.254 0.373 RESID 121 (P): ----- 0.140 ----- -0.812 -0.966 ----- RESID 122 (D): -1.729 ----- ----- 0.125 -0.920 -0.327 RESID 123 (F): 1.076 -0.204 ----- -0.255 -0.974 0.545 RESID 124 (K): 0.784 0.219 ----- -0.757 -0.406 -0.616 RESID 125 (P): ----- 0.012 ----- -0.643 ----- ----- RESID 126 (P): ----- 0.436 ----- -0.716 -0.826 ----- RESID 127 (A): -1.015 0.002 ----- -0.446 -0.659 0.080 RESID 128 (D): -3.372 ----- ----- -1.839 -0.648 -0.114 RESID 129 (Y): -1.165 ----- ----- -1.627 -0.674 0.187 RESID 130 (K): 1.360 -0.151 ----- -0.264 0.468 0.053 RESID 132 (P): ----- ----- ----- -0.455 -1.130 ----- RESID 133 (A): 1.341 0.213 ----- -0.910 0.160 0.717 DATA CS_STAT_INFO N RMS: 2.224 ppm Count: 100 Average Difference: 0.103 +/- 2.233 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 36 Average Difference: 0.047 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 112 Average Difference: 0.382 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.035 ppm Count: 79 Average Difference: 0.816 +/- 0.641 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 100 Average Difference: -0.108 +/- 0.334 ppm