For BMRB entry 19168: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 122.545 0.744 RESID 5 (V): HA 4.019 4.019 4.172 -0.153 RESID 5 (V): C 175.799 175.799 175.849 -0.050 RESID 5 (V): CA 62.120 62.120 62.824 -0.704 RESID 5 (V): CB 32.757 32.757 32.330 0.427 RESID 6 (I): N 126.794 126.794 123.019 3.775 RESID 6 (I): HA 3.967 3.967 4.074 -0.107 RESID 6 (I): C 175.103 175.103 174.613 0.490 RESID 6 (I): CA 60.227 60.227 61.024 -0.797 RESID 6 (I): CB 38.565 38.565 37.569 0.996 RESID 7 (D): N 127.797 127.797 128.610 -0.813 RESID 7 (D): HA 4.544 4.544 4.750 -0.206 RESID 7 (D): C 174.000 174.000 174.831 -0.831 RESID 7 (D): CA 53.591 53.591 53.590 0.001 RESID 7 (D): CB 42.152 42.152 42.536 -0.384 RESID 8 (I): N 122.764 122.764 123.861 -1.097 RESID 8 (I): HA 4.320 4.320 4.445 -0.125 RESID 8 (I): C 176.337 176.337 175.225 1.112 RESID 8 (I): CA 60.176 60.176 59.840 0.336 RESID 8 (I): CB 39.542 39.542 40.608 -1.067 RESID 9 (K): N 127.990 127.990 126.349 1.641 RESID 9 (K): HA 4.322 4.322 4.463 -0.141 RESID 9 (K): C 174.759 174.759 175.349 -0.590 RESID 9 (K): CA 52.315 52.315 53.734 -1.419 RESID 9 (K): CB 32.902 32.902 33.000 -0.098 RESID 10 (E): N 123.021 123.021 124.573 -1.552 RESID 10 (E): HA 5.135 5.135 4.725 0.410 RESID 10 (E): C 176.215 176.215 175.443 0.772 RESID 10 (E): CA 54.902 54.902 55.236 -0.334 RESID 10 (E): CB 32.037 32.037 30.015 2.022 RESID 11 (I): N 126.526 126.526 125.872 0.654 RESID 11 (I): HA 4.335 4.335 4.100 0.235 RESID 11 (I): C 174.334 174.334 174.928 -0.594 RESID 11 (I): CA 60.310 60.310 60.808 -0.498 RESID 11 (I): CB 39.826 39.826 39.178 0.648 RESID 12 (K): N 128.164 128.164 127.894 0.270 RESID 12 (K): HA 5.345 5.345 5.512 -0.167 RESID 12 (K): C 176.378 176.378 175.669 0.709 RESID 12 (K): CA 55.940 55.940 55.503 0.437 RESID 12 (K): CB 34.056 34.056 34.768 -0.712 RESID 13 (L): N 121.881 121.881 124.707 -2.826 RESID 13 (L): HA 4.954 4.954 4.844 0.110 RESID 13 (L): C 175.137 175.137 175.072 0.065 RESID 13 (L): CA 53.974 53.974 54.090 -0.117 RESID 13 (L): CB 46.284 46.284 46.484 -0.200 RESID 14 (S): N 115.759 115.759 112.779 2.980 RESID 14 (S): HA 4.889 4.889 4.899 -0.010 RESID 14 (S): C 173.993 173.993 174.339 -0.346 RESID 14 (S): CA 56.052 56.052 56.658 -0.606 RESID 14 (S): CB 64.775 64.775 66.409 -1.633 RESID 15 (V): N 120.993 120.993 120.490 0.503 RESID 15 (V): HA 3.734 3.734 3.798 -0.064 RESID 15 (V): C 176.964 176.964 177.167 -0.203 RESID 15 (V): CA 65.427 65.427 65.650 -0.223 RESID 15 (V): CB 31.785 31.785 31.984 -0.199 RESID 16 (K): N 118.897 118.897 119.151 -0.254 RESID 16 (K): HA 4.401 4.401 4.393 0.008 RESID 16 (K): C 175.489 175.489 175.300 0.189 RESID 16 (K): CA 55.155 55.155 55.586 -0.431 RESID 16 (K): CB 30.929 30.929 31.159 -0.230 RESID 17 (I): N 122.247 122.247 121.390 0.857 RESID 17 (I): HA 4.185 4.185 4.291 -0.106 RESID 17 (I): C 173.426 173.426 174.704 -1.278 RESID 17 (I): CA 61.276 61.276 59.958 1.318 RESID 17 (I): CB 39.080 39.080 40.670 -1.590 RESID 18 (A): N 129.434 129.434 128.498 0.936 RESID 18 (A): HA 4.479 4.479 4.508 -0.029 RESID 18 (A): C 179.130 179.130 177.969 1.161 RESID 18 (A): CA 51.437 51.437 51.728 -0.291 RESID 18 (A): CB 19.909 19.909 19.946 -0.037 RESID 19 (Q): HA 3.797 3.797 3.984 -0.187 RESID 19 (Q): CA 59.231 59.231 58.751 0.480 RESID 19 (Q): CB 28.175 28.175 28.517 -0.342 RESID 20 (N): HA 4.430 4.430 4.429 0.001 RESID 20 (N): C 177.272 177.272 177.376 -0.104 RESID 20 (N): CA 56.184 56.184 56.357 -0.173 RESID 20 (N): CB 37.453 37.453 37.883 -0.430 RESID 21 (D): N 119.132 119.132 120.161 -1.029 RESID 21 (D): HA 4.798 4.798 4.524 0.274 RESID 21 (D): C 178.707 178.707 178.615 0.092 RESID 21 (D): CA 56.886 56.886 57.058 -0.172 RESID 21 (D): CB 40.665 40.665 40.860 -0.195 RESID 22 (I): N 122.030 122.030 119.858 2.172 RESID 22 (I): HA 3.418 3.418 3.625 -0.207 RESID 22 (I): C 177.454 177.454 177.878 -0.424 RESID 22 (I): CA 66.726 66.726 65.867 0.859 RESID 22 (I): CB 37.566 37.566 37.854 -0.288 RESID 23 (N): N 116.728 116.728 118.581 -1.853 RESID 23 (N): HA 4.213 4.213 4.461 -0.248 RESID 23 (N): C 178.260 178.260 177.921 0.339 RESID 23 (N): CA 56.274 56.274 56.196 0.078 RESID 23 (N): CB 37.208 37.208 38.134 -0.926 RESID 24 (Y): N 119.864 119.864 121.643 -1.779 RESID 24 (Y): HA 4.293 4.293 4.205 0.088 RESID 24 (Y): C 177.719 177.719 177.399 0.320 RESID 24 (Y): CA 61.048 61.048 61.996 -0.948 RESID 24 (Y): CB 38.283 38.283 38.759 -0.476 RESID 25 (K): N 119.730 119.730 119.133 0.597 RESID 25 (K): HA 4.111 4.111 3.994 0.117 RESID 25 (K): C 179.152 179.152 179.032 0.120 RESID 25 (K): CA 59.162 59.162 59.761 -0.599 RESID 25 (K): CB 32.294 32.294 32.872 -0.578 RESID 26 (V): N 119.387 119.387 116.486 2.901 RESID 26 (V): HA 3.620 3.620 3.836 -0.216 RESID 26 (V): C 177.017 177.017 177.335 -0.318 RESID 26 (V): CA 67.661 67.661 66.182 1.479 RESID 26 (V): CB 31.550 31.550 31.188 0.362 RESID 27 (K): N 120.420 120.420 121.381 -0.961 RESID 27 (K): HA 3.946 3.946 3.844 0.102 RESID 27 (K): C 179.458 179.458 178.641 0.817 RESID 27 (K): CA 59.878 59.878 59.749 0.129 RESID 27 (K): CB 31.848 31.848 32.124 -0.276 RESID 28 (H): N 118.160 118.160 118.247 -0.087 RESID 28 (H): HA 4.187 4.187 4.539 -0.352 RESID 28 (H): C 177.085 177.085 177.666 -0.581 RESID 28 (H): CA 57.885 57.885 59.764 -1.879 RESID 28 (H): CB 29.756 29.756 29.727 0.029 RESID 29 (A): N 120.579 120.579 122.815 -2.236 RESID 29 (A): HA 3.998 3.998 4.185 -0.187 RESID 29 (A): C 179.299 179.299 179.749 -0.450 RESID 29 (A): CA 55.567 55.567 55.442 0.125 RESID 29 (A): CB 19.449 19.449 18.374 1.075 RESID 30 (L): N 117.262 117.262 118.466 -1.204 RESID 30 (L): HA 4.075 4.075 3.902 0.173 RESID 30 (L): C 180.017 180.017 179.287 0.730 RESID 30 (L): CA 58.232 58.232 58.110 0.122 RESID 30 (L): CB 41.326 41.326 41.691 -0.365 RESID 31 (E): N 120.625 120.625 119.793 0.832 RESID 31 (E): HA 4.068 4.068 4.250 -0.182 RESID 31 (E): C 179.572 179.572 179.571 0.001 RESID 31 (E): CA 59.275 59.275 59.009 0.266 RESID 31 (E): CB 28.975 28.975 29.365 -0.390 RESID 32 (F): N 118.245 118.245 118.712 -0.467 RESID 32 (F): HA 4.526 4.526 4.271 0.255 RESID 32 (F): C 179.123 179.123 177.703 1.420 RESID 32 (F): CA 58.697 58.697 61.927 -3.230 RESID 32 (F): CB 37.252 37.252 38.893 -1.641 RESID 33 (L): N 121.684 121.684 120.905 0.779 RESID 33 (L): HA 4.591 4.591 4.270 0.321 RESID 33 (L): C 181.655 181.655 179.992 1.663 RESID 33 (L): CA 58.172 58.172 57.494 0.678 RESID 33 (L): CB 41.692 41.692 41.624 0.068 RESID 34 (E): N 122.046 122.046 118.655 3.391 RESID 34 (E): HA 4.152 4.152 4.081 0.071 RESID 34 (E): C 178.237 178.237 177.872 0.365 RESID 34 (E): CA 59.146 59.146 58.702 0.444 RESID 34 (E): CB 29.234 29.234 29.309 -0.075 RESID 35 (Q): N 115.697 115.697 115.854 -0.157 RESID 35 (Q): HA 4.387 4.387 4.347 0.040 RESID 35 (Q): C 176.456 176.456 176.413 0.043 RESID 35 (Q): CA 55.686 55.686 55.674 0.012 RESID 35 (Q): CB 29.196 29.196 29.196 -0.000 RESID 36 (G): N 108.291 108.291 107.408 0.883 RESID 36 (G): C 174.673 174.673 174.353 0.320 RESID 36 (G): CA 45.527 45.527 45.296 0.231 RESID 37 (K): N 120.464 120.464 119.057 1.407 RESID 37 (K): HA 4.497 4.497 4.623 -0.126 RESID 37 (K): C 174.580 174.580 175.227 -0.647 RESID 37 (K): CA 55.089 55.089 54.568 0.521 RESID 37 (K): CB 32.745 32.745 34.920 -2.175 RESID 38 (H): N 116.878 116.878 118.064 -1.186 RESID 38 (H): HA 5.019 5.019 5.057 -0.038 RESID 38 (H): C 175.268 175.268 174.400 0.868 RESID 38 (H): CA 54.150 54.150 56.056 -1.906 RESID 38 (H): CB 32.877 32.877 32.344 0.533 RESID 39 (V): N 119.782 119.782 121.547 -1.765 RESID 39 (V): HA 4.796 4.796 4.920 -0.124 RESID 39 (V): C 173.320 173.320 174.266 -0.946 RESID 39 (V): CA 60.766 60.766 60.539 0.227 RESID 39 (V): CB 35.433 35.433 33.484 1.949 RESID 40 (R): N 128.358 128.358 127.389 0.969 RESID 40 (R): HA 5.115 5.115 4.589 0.526 RESID 40 (R): C 175.659 175.659 174.822 0.837 RESID 40 (R): CA 53.822 53.822 54.434 -0.612 RESID 40 (R): CB 33.007 33.007 31.869 1.138 RESID 41 (F): N 126.396 126.396 127.464 -1.068 RESID 41 (F): HA 5.178 5.178 5.298 -0.120 RESID 41 (F): C 176.107 176.107 175.384 0.723 RESID 41 (F): CA 57.696 57.696 57.521 0.175 RESID 41 (F): CB 42.046 42.046 39.749 2.297 RESID 42 (R): N 120.641 120.641 123.914 -3.273 RESID 42 (R): HA 5.539 5.539 5.307 0.232 RESID 42 (R): C 175.010 175.010 174.551 0.459 RESID 42 (R): CA 54.695 54.695 54.815 -0.120 RESID 42 (R): CB 34.374 34.374 33.530 0.844 RESID 43 (V): N 125.565 125.565 123.586 1.979 RESID 43 (V): HA 4.665 4.665 5.225 -0.560 RESID 43 (V): C 175.325 175.325 173.608 1.717 RESID 43 (V): CA 60.816 60.816 60.155 0.661 RESID 43 (V): CB 32.983 32.983 36.144 -3.160 RESID 44 (F): N 128.291 128.291 130.048 -1.757 RESID 44 (F): HA 4.618 4.618 4.994 -0.376 RESID 44 (F): C 174.477 174.477 174.569 -0.092 RESID 44 (F): CA 56.148 56.148 55.446 0.702 RESID 44 (F): CB 39.941 39.941 41.444 -1.503 RESID 45 (L): N 128.360 128.360 127.895 0.465 RESID 45 (L): HA 4.391 4.391 4.234 0.157 RESID 45 (L): C 174.342 174.342 177.010 -2.668 RESID 45 (L): CA 53.586 53.586 54.238 -0.652 RESID 45 (L): CB 41.113 41.113 41.981 -0.869 RESID 46 (K): HA 4.092 4.092 4.081 0.011 RESID 46 (K): CA 55.079 55.079 58.323 -3.244 RESID 46 (K): CB 34.295 34.295 32.805 1.490 RESID 47 (G): CA 46.813 46.813 45.465 1.348 RESID 48 (R): HA 4.200 4.200 4.192 0.008 RESID 48 (R): C 178.069 178.069 178.053 0.016 RESID 48 (R): CA 57.862 57.862 58.113 -0.251 RESID 48 (R): CB 29.444 29.444 29.459 -0.015 RESID 49 (E): N 119.779 119.779 117.878 1.901 RESID 49 (E): HA 4.053 4.053 4.161 -0.108 RESID 49 (E): C 178.227 178.227 177.343 0.884 RESID 49 (E): CA 57.436 57.436 57.612 -0.176 RESID 49 (E): CB 29.745 29.745 28.111 1.634 RESID 50 (M): N 116.370 116.370 120.404 -4.034 RESID 50 (M): HA 4.024 4.024 4.043 -0.019 RESID 50 (M): C 175.912 175.912 176.342 -0.430 RESID 50 (M): CA 56.664 56.664 57.314 -0.650 RESID 50 (M): CB 32.033 32.033 32.428 -0.395 RESID 51 (A): N 118.880 118.880 119.916 -1.036 RESID 51 (A): HA 4.344 4.344 4.264 0.080 RESID 51 (A): C 177.746 177.746 177.399 0.347 RESID 51 (A): CA 52.391 52.391 52.754 -0.363 RESID 51 (A): CB 19.443 19.443 19.461 -0.018 RESID 52 (T): N 108.299 108.299 115.231 -6.932 RESID 52 (T): HA 4.869 4.869 4.540 0.329 RESID 52 (T): C 173.933 173.933 172.386 1.547 RESID 52 (T): CA 57.554 57.554 58.840 -1.286 RESID 52 (T): CB 69.479 69.479 69.580 -0.101 RESID 53 (P): HA 3.931 3.931 3.915 0.016 RESID 53 (P): C 178.185 178.185 178.033 0.152 RESID 53 (P): CA 65.019 65.019 64.558 0.461 RESID 53 (P): CB 30.516 30.516 31.596 -1.080 RESID 54 (E): N 120.653 120.653 117.410 3.243 RESID 54 (E): HA 4.016 4.016 3.940 0.076 RESID 54 (E): C 178.608 178.608 178.225 0.383 RESID 54 (E): CA 59.472 59.472 59.023 0.449 RESID 54 (E): CB 27.419 27.419 29.156 -1.737 RESID 55 (A): N 124.380 124.380 121.179 3.201 RESID 55 (A): HA 4.323 4.323 4.099 0.224 RESID 55 (A): C 181.502 181.502 179.745 1.757 RESID 55 (A): CA 54.780 54.780 55.163 -0.383 RESID 55 (A): CB 18.401 18.401 18.007 0.394 RESID 56 (G): N 105.673 105.673 106.827 -1.154 RESID 56 (G): C 174.278 174.278 176.259 -1.981 RESID 56 (G): CA 46.879 46.879 47.000 -0.121 RESID 57 (V): N 122.685 122.685 123.352 -0.667 RESID 57 (V): HA 3.322 3.322 3.670 -0.348 RESID 57 (V): C 177.134 177.134 177.739 -0.605 RESID 57 (V): CA 67.396 67.396 66.492 0.904 RESID 57 (V): CB 31.769 31.769 31.477 0.292 RESID 58 (A): N 119.580 119.580 122.464 -2.884 RESID 58 (A): HA 4.094 4.094 4.419 -0.325 RESID 58 (A): C 180.788 180.788 179.915 0.873 RESID 58 (A): CA 55.053 55.053 54.854 0.199 RESID 58 (A): CB 17.854 17.854 18.570 -0.716 RESID 59 (L): N 119.723 119.723 120.417 -0.694 RESID 59 (L): HA 4.258 4.258 4.001 0.257 RESID 59 (L): C 178.024 178.024 178.652 -0.628 RESID 59 (L): CA 57.710 57.710 58.128 -0.418 RESID 59 (L): CB 41.701 41.701 42.078 -0.377 RESID 60 (L): N 117.978 117.978 118.539 -0.561 RESID 60 (L): HA 3.857 3.857 3.814 0.043 RESID 60 (L): C 178.851 178.851 179.120 -0.269 RESID 60 (L): CA 57.644 57.644 58.102 -0.458 RESID 60 (L): CB 40.288 40.288 41.414 -1.126 RESID 61 (E): N 119.906 119.906 119.197 0.709 RESID 61 (E): HA 4.491 4.491 4.045 0.446 RESID 61 (E): C 179.519 179.519 179.043 0.476 RESID 61 (E): CA 58.742 58.742 59.948 -1.206 RESID 61 (E): CB 28.813 28.813 29.197 -0.384 RESID 62 (K): N 122.015 122.015 120.807 1.208 RESID 62 (K): HA 4.128 4.128 4.089 0.039 RESID 62 (K): C 179.843 179.843 178.799 1.044 RESID 62 (K): CA 59.337 59.337 59.330 0.007 RESID 62 (K): CB 31.647 31.647 32.367 -0.720 RESID 63 (I): N 120.882 120.882 119.965 0.917 RESID 63 (I): HA 3.496 3.496 3.567 -0.071 RESID 63 (I): C 177.761 177.761 177.208 0.553 RESID 63 (I): CA 65.182 65.182 65.522 -0.340 RESID 63 (I): CB 37.386 37.386 37.668 -0.282 RESID 64 (W): N 120.279 120.279 121.502 -1.223 RESID 64 (W): HA 4.484 4.484 4.132 0.352 RESID 64 (W): C 177.056 177.056 177.845 -0.789 RESID 64 (W): CA 59.094 59.094 60.100 -1.006 RESID 64 (W): CB 29.635 29.635 29.930 -0.295 RESID 65 (T): N 109.483 109.483 114.757 -5.274 RESID 65 (T): HA 3.744 3.744 3.637 0.107 RESID 65 (T): C 176.224 176.224 176.414 -0.190 RESID 65 (T): CA 65.568 65.568 65.975 -0.407 RESID 65 (T): CB 69.308 69.308 68.257 1.051 RESID 66 (M): N 117.791 117.791 117.689 0.102 RESID 66 (M): HA 4.110 4.110 4.252 -0.142 RESID 66 (M): C 177.782 177.782 178.102 -0.320 RESID 66 (M): CA 58.304 58.304 57.169 1.135 RESID 66 (M): CB 34.040 34.040 32.736 1.304 RESID 67 (I): N 109.871 109.871 111.291 -1.420 RESID 67 (I): HA 4.642 4.642 4.531 0.111 RESID 67 (I): C 176.713 176.713 176.444 0.269 RESID 67 (I): CA 61.174 61.174 60.822 0.353 RESID 67 (I): CB 39.813 39.813 38.480 1.333 RESID 68 (E): N 121.972 121.972 121.624 0.348 RESID 68 (E): HA 2.748 2.748 3.276 -0.528 RESID 68 (E): C 175.855 175.855 177.248 -1.393 RESID 68 (E): CA 58.291 58.291 58.318 -0.027 RESID 68 (E): CB 28.492 28.492 27.221 1.271 RESID 69 (N): N 114.338 114.338 116.401 -2.063 RESID 69 (N): HA 4.580 4.580 4.372 0.208 RESID 69 (N): C 175.904 175.904 177.362 -1.458 RESID 69 (N): CA 54.597 54.597 55.485 -0.888 RESID 69 (N): CB 38.323 38.323 37.934 0.389 RESID 70 (E): N 116.936 116.936 118.348 -1.412 RESID 70 (E): HA 4.548 4.548 4.565 -0.017 RESID 70 (E): C 174.941 174.941 174.868 0.073 RESID 70 (E): CA 55.983 55.983 55.569 0.414 RESID 70 (E): CB 31.348 31.348 31.152 0.195 RESID 71 (A): N 122.966 122.966 121.611 1.355 RESID 71 (A): HA 5.246 5.246 4.859 0.387 RESID 71 (A): C 173.907 173.907 175.661 -1.754 RESID 71 (A): CA 50.818 50.818 50.544 0.274 RESID 71 (A): CB 24.060 24.060 22.101 1.959 RESID 72 (N): N 115.820 115.820 118.713 -2.893 RESID 72 (N): HA 5.441 5.441 5.300 0.141 RESID 72 (N): C 174.137 174.137 174.154 -0.017 RESID 72 (N): CA 51.659 51.659 52.127 -0.468 RESID 72 (N): CB 42.186 42.186 42.039 0.147 RESID 73 (R): N 118.340 118.340 122.273 -3.933 RESID 73 (R): HA 4.778 4.778 3.914 0.864 RESID 73 (R): C 174.674 174.674 175.846 -1.172 RESID 73 (R): CA 54.869 54.869 56.026 -1.157 RESID 73 (R): CB 32.125 32.125 29.999 2.126 RESID 74 (D): N 124.007 124.007 128.236 -4.229 RESID 74 (D): HA 4.542 4.542 4.519 0.023 RESID 74 (D): C 175.935 175.935 176.239 -0.304 RESID 74 (D): CA 55.397 55.397 56.108 -0.711 RESID 74 (D): CB 42.220 42.220 41.893 0.327 RESID 75 (K): N 116.482 116.482 115.451 1.031 RESID 75 (K): HA 4.445 4.445 4.518 -0.073 RESID 75 (K): C 175.135 175.135 174.274 0.861 RESID 75 (K): CA 54.785 54.785 55.473 -0.688 RESID 75 (K): CB 35.475 35.475 33.562 1.913 RESID 76 (E): N 120.126 120.126 119.744 0.382 RESID 76 (E): HA 3.908 3.908 4.556 -0.648 RESID 76 (E): C 173.204 173.204 175.052 -1.848 RESID 76 (E): CA 55.524 55.524 53.718 1.806 RESID 76 (E): CB 27.511 27.511 29.305 -1.794 RESID 77 (P): HA 4.777 4.777 4.713 0.064 RESID 77 (P): C 174.933 174.933 175.918 -0.985 RESID 77 (P): CA 63.422 63.422 62.562 0.860 RESID 77 (P): CB 32.391 32.391 32.014 0.377 RESID 78 (N): N 119.292 119.292 120.910 -1.618 RESID 78 (N): HA 5.093 5.093 4.865 0.228 RESID 78 (N): C 172.876 172.876 173.592 -0.716 RESID 78 (N): CA 51.928 51.928 52.045 -0.117 RESID 78 (N): CB 42.017 42.017 41.874 0.142 RESID 79 (F): N 125.023 125.023 123.370 1.653 RESID 79 (F): HA 5.423 5.423 4.875 0.548 RESID 79 (F): C 174.552 174.552 174.827 -0.275 RESID 79 (F): CA 55.210 55.210 58.292 -3.082 RESID 79 (F): CB 40.109 40.109 39.920 0.189 RESID 80 (E): N 128.920 128.920 128.586 0.334 RESID 80 (E): HA 4.208 4.208 4.324 -0.116 RESID 80 (E): C 175.538 175.538 176.030 -0.492 RESID 80 (E): CA 55.724 55.724 55.949 -0.225 RESID 80 (E): CB 32.135 32.135 31.437 0.698 RESID 81 (G): N 116.695 116.695 113.583 3.112 RESID 81 (G): C 173.950 173.950 174.847 -0.897 RESID 81 (G): CA 46.967 46.967 45.394 1.573 RESID 82 (R): N 124.481 124.481 112.274 12.207 RESID 82 (R): HA 4.539 4.539 3.514 1.025 RESID 82 (R): C 173.437 173.437 173.636 -0.199 RESID 82 (R): CA 55.156 55.156 57.794 -2.638 RESID 82 (R): CB 30.255 30.255 29.058 1.197 RESID 83 (Y): N 114.539 114.539 115.641 -1.102 RESID 83 (Y): HA 5.948 5.948 5.505 0.443 RESID 83 (Y): C 175.909 175.909 175.497 0.412 RESID 83 (Y): CA 56.057 56.057 56.512 -0.455 RESID 83 (Y): CB 42.999 42.999 41.545 1.454 RESID 84 (V): N 118.812 118.812 124.046 -5.234 RESID 84 (V): HA 4.867 4.867 4.921 -0.054 RESID 84 (V): C 174.982 174.982 175.018 -0.036 RESID 84 (V): CA 61.235 61.235 61.394 -0.159 RESID 84 (V): CB 32.491 32.491 32.667 -0.176 RESID 85 (N): N 124.630 124.630 124.516 0.114 RESID 85 (N): HA 6.004 6.004 6.090 -0.086 RESID 85 (N): C 175.392 175.392 173.982 1.410 RESID 85 (N): CA 52.596 52.596 51.514 1.083 RESID 85 (N): CB 44.206 44.206 42.465 1.741 RESID 86 (M): N 118.969 118.969 121.062 -2.093 RESID 86 (M): HA 4.640 4.640 4.912 -0.272 RESID 86 (M): C 172.378 172.378 173.431 -1.053 RESID 86 (M): CA 56.158 56.158 54.122 2.036 RESID 86 (M): CB 39.138 39.138 37.349 1.788 RESID 87 (L): N 131.886 131.886 126.348 5.538 RESID 87 (L): HA 5.381 5.381 5.220 0.161 RESID 87 (L): C 176.003 176.003 174.803 1.200 RESID 87 (L): CA 54.130 54.130 53.007 1.123 RESID 87 (L): CB 44.473 44.473 45.760 -1.287 RESID 88 (V): N 121.165 121.165 120.817 0.348 RESID 88 (V): HA 5.510 5.510 5.196 0.314 RESID 88 (V): C 173.666 173.666 175.084 -1.418 RESID 88 (V): CA 58.600 58.600 59.751 -1.151 RESID 88 (V): CB 34.793 34.793 34.041 0.752 RESID 89 (T): N 111.786 111.786 122.196 -10.410 RESID 89 (T): HA 4.720 4.720 4.578 0.142 RESID 89 (T): C 171.898 171.898 172.747 -0.849 RESID 89 (T): CA 57.985 57.985 59.920 -1.935 RESID 89 (T): CB 69.113 69.113 69.714 -0.601 RESID 90 (P): HA 4.583 4.583 4.432 0.151 RESID 90 (P): C 177.403 177.403 177.151 0.252 RESID 90 (P): CA 63.531 63.531 62.873 0.658 RESID 90 (P): CB 32.043 32.043 32.474 -0.431 RESID 91 (K): N 123.696 123.696 123.251 0.445 RESID 91 (K): HA 4.111 4.111 4.191 -0.080 RESID 91 (K): C 176.568 176.568 177.239 -0.671 RESID 91 (K): CA 57.208 57.208 57.646 -0.438 RESID 91 (K): CB 33.183 33.183 32.400 0.783 RESID 92 (K): N 122.054 122.054 118.389 3.665 RESID 92 (K): HA 4.316 4.316 4.304 0.012 RESID 92 (K): C 175.956 175.956 175.828 0.128 RESID 92 (K): CA 55.942 55.942 55.768 0.174 RESID 92 (K): CB 33.000 33.000 32.080 0.920 RESID 93 (A): N 126.278 126.278 122.812 3.466 RESID 93 (A): HA 4.341 4.341 4.265 0.076 RESID 93 (A): C 177.592 177.592 177.204 0.388 RESID 93 (A): CA 52.279 52.279 52.150 0.129 RESID 93 (A): CB 19.332 19.332 19.119 0.213 RESID 94 (E): N 120.522 120.522 115.872 4.650 RESID 94 (E): HA 4.284 4.284 3.583 0.701 RESID 94 (E): C 177.041 177.041 176.607 0.434 RESID 94 (E): CA 56.606 56.606 57.090 -0.484 RESID 94 (E): CB 30.353 30.353 27.954 2.399 RESID 95 (G): N 109.755 109.755 107.042 2.713 RESID 95 (G): C 173.939 173.939 174.989 -1.050 RESID 95 (G): CA 45.168 45.168 45.833 -0.665 N HA C CA CB H RESID 6 (I): 3.775 -0.107 0.490 -0.797 0.996 ----- RESID 7 (D): -0.813 -0.206 -0.831 0.001 -0.384 ----- RESID 8 (I): -1.097 -0.125 1.112 0.336 -1.067 ----- RESID 9 (K): 1.641 -0.141 -0.590 -1.419 -0.098 ----- RESID 10 (E): -1.552 0.410 0.772 -0.334 2.022 ----- RESID 11 (I): 0.654 0.235 -0.594 -0.498 0.648 ----- RESID 12 (K): 0.270 -0.167 0.709 0.437 -0.712 ----- RESID 13 (L): -2.826 0.110 0.065 -0.117 -0.200 ----- RESID 14 (S): 2.980 -0.010 -0.346 -0.606 -1.633 ----- RESID 15 (V): 0.503 -0.064 -0.203 -0.223 -0.199 ----- RESID 16 (K): -0.254 0.008 0.189 -0.431 -0.230 ----- RESID 17 (I): 0.857 -0.106 -1.278 1.318 -1.590 ----- RESID 18 (A): 0.936 -0.029 1.161 -0.291 -0.037 ----- RESID 19 (Q): ----- -0.187 ----- 0.480 -0.342 ----- RESID 20 (N): ----- 0.001 -0.104 -0.173 -0.430 ----- RESID 21 (D): -1.029 0.274 0.092 -0.172 -0.195 ----- RESID 22 (I): 2.172 -0.207 -0.424 0.859 -0.288 ----- RESID 23 (N): -1.853 -0.248 0.339 0.078 -0.926 ----- RESID 24 (Y): -1.779 0.088 0.320 -0.948 -0.476 ----- RESID 25 (K): 0.597 0.117 0.120 -0.599 -0.578 ----- RESID 26 (V): 2.901 -0.216 -0.318 1.479 0.362 ----- RESID 27 (K): -0.961 0.102 0.817 0.129 -0.276 ----- RESID 28 (H): -0.087 -0.352 -0.581 -1.879 0.029 ----- RESID 29 (A): -2.236 -0.187 -0.450 0.125 1.075 ----- RESID 30 (L): -1.204 0.173 0.730 0.122 -0.365 ----- RESID 31 (E): 0.832 -0.182 0.001 0.266 -0.390 ----- RESID 32 (F): -0.467 0.255 1.420 -3.230 -1.641 ----- RESID 33 (L): 0.779 0.321 1.663 0.678 0.068 ----- RESID 34 (E): 3.391 0.071 0.365 0.444 -0.075 ----- RESID 35 (Q): -0.157 0.040 0.043 0.012 -0.000 ----- RESID 36 (G): 0.883 ----- 0.320 0.231 ----- ----- RESID 37 (K): 1.407 -0.126 -0.647 0.521 -2.175 ----- RESID 38 (H): -1.186 -0.038 0.868 -1.906 0.533 ----- RESID 39 (V): -1.765 -0.124 -0.946 0.227 1.949 ----- RESID 40 (R): 0.969 0.526 0.837 -0.612 1.138 ----- RESID 41 (F): -1.068 -0.120 0.723 0.175 2.297 ----- RESID 42 (R): -3.273 0.232 0.459 -0.120 0.844 ----- RESID 43 (V): 1.979 -0.560 1.717 0.661 -3.160 ----- RESID 44 (F): -1.757 -0.376 -0.092 0.702 -1.503 ----- RESID 45 (L): 0.465 0.157 -2.668 -0.652 -0.869 ----- RESID 46 (K): ----- 0.011 ----- -3.244 1.490 ----- RESID 47 (G): ----- ----- ----- 1.348 ----- ----- RESID 48 (R): ----- 0.008 0.016 -0.251 -0.015 ----- RESID 49 (E): 1.901 -0.108 0.884 -0.176 1.634 ----- RESID 50 (M): -4.034 -0.019 -0.430 -0.650 -0.395 ----- RESID 51 (A): -1.036 0.080 0.347 -0.363 -0.018 ----- RESID 52 (T): -6.932 0.329 1.547 -1.286 -0.101 ----- RESID 53 (P): ----- 0.016 0.152 0.461 -1.080 ----- RESID 54 (E): 3.243 0.076 0.383 0.449 -1.737 ----- RESID 55 (A): 3.201 0.224 1.757 -0.383 0.394 ----- RESID 56 (G): -1.154 ----- -1.981 -0.121 ----- ----- RESID 57 (V): -0.667 -0.348 -0.605 0.904 0.292 ----- RESID 58 (A): -2.884 -0.325 0.873 0.199 -0.716 ----- RESID 59 (L): -0.694 0.257 -0.628 -0.418 -0.377 ----- RESID 60 (L): -0.561 0.043 -0.269 -0.458 -1.126 ----- RESID 61 (E): 0.709 0.446 0.476 -1.206 -0.384 ----- RESID 62 (K): 1.208 0.039 1.044 0.007 -0.720 ----- RESID 63 (I): 0.917 -0.071 0.553 -0.340 -0.282 ----- RESID 64 (W): -1.223 0.352 -0.789 -1.006 -0.295 ----- RESID 65 (T): -5.274 0.107 -0.190 -0.407 1.051 ----- RESID 66 (M): 0.102 -0.142 -0.320 1.135 1.304 ----- RESID 67 (I): -1.420 0.111 0.269 0.353 1.333 ----- RESID 68 (E): 0.348 -0.528 -1.393 -0.027 1.271 ----- RESID 69 (N): -2.063 0.208 -1.458 -0.888 0.389 ----- RESID 70 (E): -1.412 -0.017 0.073 0.414 0.195 ----- RESID 71 (A): 1.355 0.387 -1.754 0.274 1.959 ----- RESID 72 (N): -2.893 0.141 -0.017 -0.468 0.147 ----- RESID 73 (R): -3.933 0.864 -1.172 -1.157 2.126 ----- RESID 74 (D): -4.229 0.023 -0.304 -0.711 0.327 ----- RESID 75 (K): 1.031 -0.073 0.861 -0.688 1.913 ----- RESID 76 (E): 0.382 -0.648 -1.848 1.806 -1.794 ----- RESID 77 (P): ----- 0.064 -0.985 0.860 0.377 ----- RESID 78 (N): -1.618 0.228 -0.716 -0.117 0.142 ----- RESID 79 (F): 1.653 0.548 -0.275 -3.082 0.189 ----- RESID 80 (E): 0.334 -0.116 -0.492 -0.225 0.698 ----- RESID 81 (G): 3.112 ----- -0.897 1.573 ----- ----- RESID 82 (R): 12.207 1.025 -0.199 -2.638 1.197 ----- RESID 83 (Y): -1.102 0.443 0.412 -0.455 1.454 ----- RESID 84 (V): -5.234 -0.054 -0.036 -0.159 -0.176 ----- RESID 85 (N): 0.114 -0.086 1.410 1.083 1.741 ----- RESID 86 (M): -2.093 -0.272 -1.053 2.036 1.788 ----- RESID 87 (L): 5.538 0.161 1.200 1.123 -1.287 ----- RESID 88 (V): 0.348 0.314 -1.418 -1.151 0.752 ----- RESID 89 (T): -10.410 0.142 -0.849 -1.935 -0.601 ----- RESID 90 (P): ----- 0.151 0.252 0.658 -0.431 ----- RESID 91 (K): 0.445 -0.080 -0.671 -0.438 0.783 ----- RESID 92 (K): 3.665 0.012 0.128 0.174 0.920 ----- RESID 93 (A): 3.466 0.076 0.388 0.129 0.213 ----- RESID 94 (E): 4.650 0.701 0.434 -0.484 2.399 ----- RESID 95 (G): 2.713 ----- -1.050 -0.665 ----- ----- DATA CS_STAT_INFO N RMS: 2.877 ppm Count: 83 Average Difference: 0.058 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 91 Average Difference: -0.061 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 88 Average Difference: 0.036 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 91 Average Difference: 0.187 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.092 ppm Count: 86 Average Difference: -0.110 +/- 1.093 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 120.704 2.585 RESID 5 (V): HA 4.019 4.019 3.930 0.089 RESID 5 (V): C 175.799 175.799 176.308 -0.509 RESID 5 (V): CA 62.120 62.120 63.627 -1.507 RESID 5 (V): CB 32.757 32.757 32.037 0.720 RESID 6 (I): N 126.794 126.794 121.991 4.803 RESID 6 (I): HA 3.967 3.967 4.153 -0.186 RESID 6 (I): C 175.103 175.103 174.920 0.183 RESID 6 (I): CA 60.227 60.227 59.867 0.360 RESID 6 (I): CB 38.565 38.565 37.814 0.751 RESID 7 (D): N 127.797 127.797 129.214 -1.417 RESID 7 (D): HA 4.544 4.544 4.624 -0.080 RESID 7 (D): C 174.000 174.000 174.954 -0.954 RESID 7 (D): CA 53.591 53.591 54.693 -1.102 RESID 7 (D): CB 42.152 42.152 40.736 1.417 RESID 8 (I): N 122.764 122.764 124.500 -1.736 RESID 8 (I): HA 4.320 4.320 4.420 -0.100 RESID 8 (I): C 176.337 176.337 175.405 0.932 RESID 8 (I): CA 60.176 60.176 60.155 0.021 RESID 8 (I): CB 39.542 39.542 39.088 0.454 RESID 9 (K): N 127.990 127.990 128.571 -0.581 RESID 9 (K): HA 4.322 4.322 4.266 0.056 RESID 9 (K): C 174.759 174.759 175.143 -0.384 RESID 9 (K): CA 52.315 52.315 54.393 -2.078 RESID 9 (K): CB 32.902 32.902 32.861 0.041 RESID 10 (E): N 123.021 123.021 123.750 -0.729 RESID 10 (E): HA 5.135 5.135 4.816 0.319 RESID 10 (E): C 176.215 176.215 175.908 0.307 RESID 10 (E): CA 54.902 54.902 55.525 -0.623 RESID 10 (E): CB 32.037 32.037 30.666 1.371 RESID 11 (I): N 126.526 126.526 127.415 -0.889 RESID 11 (I): HA 4.335 4.335 4.212 0.123 RESID 11 (I): C 174.334 174.334 174.560 -0.226 RESID 11 (I): CA 60.310 60.310 60.285 0.025 RESID 11 (I): CB 39.826 39.826 39.331 0.495 RESID 12 (K): N 128.164 128.164 128.622 -0.458 RESID 12 (K): HA 5.345 5.345 5.550 -0.205 RESID 12 (K): C 176.378 176.378 175.522 0.856 RESID 12 (K): CA 55.940 55.940 55.397 0.543 RESID 12 (K): CB 34.056 34.056 34.688 -0.631 RESID 13 (L): N 121.881 121.881 125.832 -3.951 RESID 13 (L): HA 4.954 4.954 4.795 0.159 RESID 13 (L): C 175.137 175.137 174.834 0.303 RESID 13 (L): CA 53.974 53.974 54.403 -0.429 RESID 13 (L): CB 46.284 46.284 46.685 -0.401 RESID 14 (S): N 115.759 115.759 113.629 2.130 RESID 14 (S): HA 4.889 4.889 5.209 -0.320 RESID 14 (S): C 173.993 173.993 174.442 -0.449 RESID 14 (S): CA 56.052 56.052 56.435 -0.383 RESID 14 (S): CB 64.775 64.775 65.960 -1.185 RESID 15 (V): N 120.993 120.993 120.553 0.440 RESID 15 (V): HA 3.734 3.734 3.867 -0.133 RESID 15 (V): C 176.964 176.964 176.949 0.015 RESID 15 (V): CA 65.427 65.427 65.253 0.174 RESID 15 (V): CB 31.785 31.785 31.683 0.102 RESID 16 (K): N 118.897 118.897 120.296 -1.399 RESID 16 (K): HA 4.401 4.401 4.411 -0.010 RESID 16 (K): C 175.489 175.489 174.637 0.852 RESID 16 (K): CA 55.155 55.155 55.711 -0.556 RESID 16 (K): CB 30.929 30.929 30.738 0.192 RESID 17 (I): N 122.247 122.247 120.229 2.018 RESID 17 (I): HA 4.185 4.185 4.306 -0.121 RESID 17 (I): C 173.426 173.426 174.370 -0.944 RESID 17 (I): CA 61.276 61.276 59.710 1.566 RESID 17 (I): CB 39.080 39.080 41.337 -2.257 RESID 18 (A): N 129.434 129.434 128.834 0.600 RESID 18 (A): HA 4.479 4.479 4.431 0.048 RESID 18 (A): C 179.130 179.130 178.284 0.846 RESID 18 (A): CA 51.437 51.437 51.893 -0.456 RESID 18 (A): CB 19.909 19.909 20.110 -0.201 RESID 19 (Q): HA 3.797 3.797 4.021 -0.224 RESID 19 (Q): CA 59.231 59.231 59.052 0.179 RESID 19 (Q): CB 28.175 28.175 28.601 -0.426 RESID 20 (N): HA 4.430 4.430 4.533 -0.103 RESID 20 (N): C 177.272 177.272 177.663 -0.391 RESID 20 (N): CA 56.184 56.184 56.096 0.088 RESID 20 (N): CB 37.453 37.453 37.526 -0.073 RESID 21 (D): N 119.132 119.132 120.743 -1.611 RESID 21 (D): HA 4.798 4.798 4.517 0.281 RESID 21 (D): C 178.707 178.707 178.436 0.271 RESID 21 (D): CA 56.886 56.886 57.231 -0.345 RESID 21 (D): CB 40.665 40.665 40.943 -0.278 RESID 22 (I): N 122.030 122.030 119.616 2.414 RESID 22 (I): HA 3.418 3.418 3.628 -0.210 RESID 22 (I): C 177.454 177.454 178.041 -0.587 RESID 22 (I): CA 66.726 66.726 65.447 1.279 RESID 22 (I): CB 37.566 37.566 37.688 -0.122 RESID 23 (N): N 116.728 116.728 118.533 -1.805 RESID 23 (N): HA 4.213 4.213 4.433 -0.220 RESID 23 (N): C 178.260 178.260 177.943 0.317 RESID 23 (N): CA 56.274 56.274 56.901 -0.627 RESID 23 (N): CB 37.208 37.208 38.608 -1.400 RESID 24 (Y): N 119.864 119.864 121.655 -1.791 RESID 24 (Y): HA 4.293 4.293 4.225 0.068 RESID 24 (Y): C 177.719 177.719 177.480 0.239 RESID 24 (Y): CA 61.048 61.048 61.982 -0.934 RESID 24 (Y): CB 38.283 38.283 38.705 -0.422 RESID 25 (K): N 119.730 119.730 118.970 0.760 RESID 25 (K): HA 4.111 4.111 3.898 0.212 RESID 25 (K): C 179.152 179.152 178.959 0.193 RESID 25 (K): CA 59.162 59.162 60.121 -0.959 RESID 25 (K): CB 32.294 32.294 32.800 -0.506 RESID 26 (V): N 119.387 119.387 116.594 2.793 RESID 26 (V): HA 3.620 3.620 3.823 -0.203 RESID 26 (V): C 177.017 177.017 177.653 -0.636 RESID 26 (V): CA 67.661 67.661 66.392 1.268 RESID 26 (V): CB 31.550 31.550 31.253 0.297 RESID 27 (K): N 120.420 120.420 119.471 0.949 RESID 27 (K): HA 3.946 3.946 3.928 0.018 RESID 27 (K): C 179.458 179.458 178.878 0.580 RESID 27 (K): CA 59.878 59.878 60.052 -0.174 RESID 27 (K): CB 31.848 31.848 32.116 -0.268 RESID 28 (H): N 118.160 118.160 118.242 -0.082 RESID 28 (H): HA 4.187 4.187 4.310 -0.123 RESID 28 (H): C 177.085 177.085 177.488 -0.403 RESID 28 (H): CA 57.885 57.885 59.597 -1.712 RESID 28 (H): CB 29.756 29.756 30.265 -0.509 RESID 29 (A): N 120.579 120.579 122.422 -1.843 RESID 29 (A): HA 3.998 3.998 4.248 -0.250 RESID 29 (A): C 179.299 179.299 179.862 -0.563 RESID 29 (A): CA 55.567 55.567 55.423 0.144 RESID 29 (A): CB 19.449 19.449 18.380 1.069 RESID 30 (L): N 117.262 117.262 117.946 -0.684 RESID 30 (L): HA 4.075 4.075 3.952 0.123 RESID 30 (L): C 180.017 180.017 178.890 1.127 RESID 30 (L): CA 58.232 58.232 58.346 -0.114 RESID 30 (L): CB 41.326 41.326 41.402 -0.076 RESID 31 (E): N 120.625 120.625 119.116 1.509 RESID 31 (E): HA 4.068 4.068 3.968 0.100 RESID 31 (E): C 179.572 179.572 179.345 0.227 RESID 31 (E): CA 59.275 59.275 59.110 0.165 RESID 31 (E): CB 28.975 28.975 28.804 0.171 RESID 32 (F): N 118.245 118.245 119.178 -0.933 RESID 32 (F): HA 4.526 4.526 4.242 0.284 RESID 32 (F): C 179.123 179.123 177.973 1.150 RESID 32 (F): CA 58.697 58.697 61.947 -3.250 RESID 32 (F): CB 37.252 37.252 38.755 -1.503 RESID 33 (L): N 121.684 121.684 120.697 0.987 RESID 33 (L): HA 4.591 4.591 4.417 0.174 RESID 33 (L): C 181.655 181.655 180.083 1.572 RESID 33 (L): CA 58.172 58.172 57.638 0.534 RESID 33 (L): CB 41.692 41.692 41.697 -0.005 RESID 34 (E): N 122.046 122.046 118.947 3.099 RESID 34 (E): HA 4.152 4.152 4.110 0.042 RESID 34 (E): C 178.237 178.237 178.093 0.144 RESID 34 (E): CA 59.146 59.146 58.894 0.252 RESID 34 (E): CB 29.234 29.234 28.883 0.351 RESID 35 (Q): N 115.697 115.697 116.053 -0.356 RESID 35 (Q): HA 4.387 4.387 4.335 0.052 RESID 35 (Q): C 176.456 176.456 176.636 -0.180 RESID 35 (Q): CA 55.686 55.686 55.452 0.234 RESID 35 (Q): CB 29.196 29.196 28.721 0.475 RESID 36 (G): N 108.291 108.291 107.212 1.079 RESID 36 (G): C 174.673 174.673 174.324 0.349 RESID 36 (G): CA 45.527 45.527 45.160 0.367 RESID 37 (K): N 120.464 120.464 120.182 0.282 RESID 37 (K): HA 4.497 4.497 4.699 -0.202 RESID 37 (K): C 174.580 174.580 176.040 -1.460 RESID 37 (K): CA 55.089 55.089 54.486 0.603 RESID 37 (K): CB 32.745 32.745 34.400 -1.655 RESID 38 (H): N 116.878 116.878 118.244 -1.366 RESID 38 (H): HA 5.019 5.019 4.792 0.227 RESID 38 (H): C 175.268 175.268 173.792 1.476 RESID 38 (H): CA 54.150 54.150 54.910 -0.759 RESID 38 (H): CB 32.877 32.877 32.823 0.054 RESID 39 (V): N 119.782 119.782 120.917 -1.135 RESID 39 (V): HA 4.796 4.796 4.660 0.136 RESID 39 (V): C 173.320 173.320 174.454 -1.134 RESID 39 (V): CA 60.766 60.766 60.569 0.197 RESID 39 (V): CB 35.433 35.433 33.266 2.167 RESID 40 (R): N 128.358 128.358 127.476 0.882 RESID 40 (R): HA 5.115 5.115 4.586 0.529 RESID 40 (R): C 175.659 175.659 174.690 0.969 RESID 40 (R): CA 53.822 53.822 54.410 -0.589 RESID 40 (R): CB 33.007 33.007 31.948 1.059 RESID 41 (F): N 126.396 126.396 127.454 -1.058 RESID 41 (F): HA 5.178 5.178 5.388 -0.210 RESID 41 (F): C 176.107 176.107 175.282 0.825 RESID 41 (F): CA 57.696 57.696 57.331 0.365 RESID 41 (F): CB 42.046 42.046 39.969 2.076 RESID 42 (R): N 120.641 120.641 123.578 -2.937 RESID 42 (R): HA 5.539 5.539 5.485 0.054 RESID 42 (R): C 175.010 175.010 174.466 0.544 RESID 42 (R): CA 54.695 54.695 54.792 -0.097 RESID 42 (R): CB 34.374 34.374 34.178 0.196 RESID 43 (V): N 125.565 125.565 123.590 1.975 RESID 43 (V): HA 4.665 4.665 5.443 -0.778 RESID 43 (V): C 175.325 175.325 173.722 1.603 RESID 43 (V): CA 60.816 60.816 59.487 1.329 RESID 43 (V): CB 32.983 32.983 35.664 -2.682 RESID 44 (F): N 128.291 128.291 130.270 -1.979 RESID 44 (F): HA 4.618 4.618 4.770 -0.152 RESID 44 (F): C 174.477 174.477 174.268 0.209 RESID 44 (F): CA 56.148 56.148 55.592 0.556 RESID 44 (F): CB 39.941 39.941 41.426 -1.485 RESID 45 (L): N 128.360 128.360 128.493 -0.133 RESID 45 (L): HA 4.391 4.391 4.216 0.175 RESID 45 (L): C 174.342 174.342 175.941 -1.599 RESID 45 (L): CA 53.586 53.586 54.656 -1.070 RESID 45 (L): CB 41.113 41.113 41.968 -0.855 RESID 46 (K): HA 4.092 4.092 4.434 -0.342 RESID 46 (K): CA 55.079 55.079 55.456 -0.378 RESID 46 (K): CB 34.295 34.295 34.251 0.044 RESID 47 (G): CA 46.813 46.813 45.576 1.237 RESID 48 (R): HA 4.200 4.200 4.188 0.012 RESID 48 (R): C 178.069 178.069 178.160 -0.091 RESID 48 (R): CA 57.862 57.862 57.416 0.446 RESID 48 (R): CB 29.444 29.444 30.044 -0.600 RESID 49 (E): N 119.779 119.779 121.167 -1.388 RESID 49 (E): HA 4.053 4.053 4.001 0.052 RESID 49 (E): C 178.227 178.227 178.570 -0.343 RESID 49 (E): CA 57.436 57.436 58.675 -1.239 RESID 49 (E): CB 29.745 29.745 29.137 0.609 RESID 50 (M): N 116.370 116.370 117.355 -0.985 RESID 50 (M): HA 4.024 4.024 4.116 -0.092 RESID 50 (M): C 175.912 175.912 177.413 -1.501 RESID 50 (M): CA 56.664 56.664 57.907 -1.244 RESID 50 (M): CB 32.033 32.033 32.533 -0.500 RESID 51 (A): N 118.880 118.880 119.441 -0.561 RESID 51 (A): HA 4.344 4.344 4.267 0.077 RESID 51 (A): C 177.746 177.746 177.530 0.216 RESID 51 (A): CA 52.391 52.391 52.906 -0.514 RESID 51 (A): CB 19.443 19.443 19.428 0.015 RESID 52 (T): N 108.299 108.299 114.246 -5.947 RESID 52 (T): HA 4.869 4.869 4.635 0.234 RESID 52 (T): C 173.933 173.933 173.149 0.784 RESID 52 (T): CA 57.554 57.554 59.664 -2.111 RESID 52 (T): CB 69.479 69.479 69.918 -0.439 RESID 53 (P): HA 3.931 3.931 3.970 -0.039 RESID 53 (P): C 178.185 178.185 178.148 0.037 RESID 53 (P): CA 65.019 65.019 64.293 0.726 RESID 53 (P): CB 30.516 30.516 31.736 -1.220 RESID 54 (E): N 120.653 120.653 118.836 1.817 RESID 54 (E): HA 4.016 4.016 4.051 -0.035 RESID 54 (E): C 178.608 178.608 177.849 0.759 RESID 54 (E): CA 59.472 59.472 59.047 0.425 RESID 54 (E): CB 27.419 27.419 29.214 -1.795 RESID 55 (A): N 124.380 124.380 120.916 3.464 RESID 55 (A): HA 4.323 4.323 4.111 0.212 RESID 55 (A): C 181.502 181.502 179.679 1.823 RESID 55 (A): CA 54.780 54.780 55.090 -0.310 RESID 55 (A): CB 18.401 18.401 18.035 0.365 RESID 56 (G): N 105.673 105.673 106.751 -1.078 RESID 56 (G): C 174.278 174.278 176.213 -1.935 RESID 56 (G): CA 46.879 46.879 46.934 -0.055 RESID 57 (V): N 122.685 122.685 122.948 -0.263 RESID 57 (V): HA 3.322 3.322 3.602 -0.280 RESID 57 (V): C 177.134 177.134 177.526 -0.392 RESID 57 (V): CA 67.396 67.396 66.518 0.878 RESID 57 (V): CB 31.769 31.769 31.590 0.179 RESID 58 (A): N 119.580 119.580 122.423 -2.843 RESID 58 (A): HA 4.094 4.094 4.047 0.047 RESID 58 (A): C 180.788 180.788 179.681 1.107 RESID 58 (A): CA 55.053 55.053 55.290 -0.237 RESID 58 (A): CB 17.854 17.854 18.260 -0.406 RESID 59 (L): N 119.723 119.723 120.275 -0.552 RESID 59 (L): HA 4.258 4.258 4.015 0.243 RESID 59 (L): C 178.024 178.024 178.609 -0.585 RESID 59 (L): CA 57.710 57.710 58.118 -0.408 RESID 59 (L): CB 41.701 41.701 42.091 -0.390 RESID 60 (L): N 117.978 117.978 119.074 -1.096 RESID 60 (L): HA 3.857 3.857 3.839 0.018 RESID 60 (L): C 178.851 178.851 179.265 -0.414 RESID 60 (L): CA 57.644 57.644 58.190 -0.546 RESID 60 (L): CB 40.288 40.288 41.316 -1.028 RESID 61 (E): N 119.906 119.906 118.703 1.203 RESID 61 (E): HA 4.491 4.491 4.121 0.370 RESID 61 (E): C 179.519 179.519 179.101 0.418 RESID 61 (E): CA 58.742 58.742 59.385 -0.643 RESID 61 (E): CB 28.813 28.813 28.914 -0.101 RESID 62 (K): N 122.015 122.015 121.167 0.848 RESID 62 (K): HA 4.128 4.128 4.106 0.022 RESID 62 (K): C 179.843 179.843 179.148 0.695 RESID 62 (K): CA 59.337 59.337 59.296 0.041 RESID 62 (K): CB 31.647 31.647 32.336 -0.689 RESID 63 (I): N 120.882 120.882 119.621 1.261 RESID 63 (I): HA 3.496 3.496 3.612 -0.116 RESID 63 (I): C 177.761 177.761 177.392 0.369 RESID 63 (I): CA 65.182 65.182 64.888 0.294 RESID 63 (I): CB 37.386 37.386 37.575 -0.189 RESID 64 (W): N 120.279 120.279 121.820 -1.541 RESID 64 (W): HA 4.484 4.484 4.097 0.387 RESID 64 (W): C 177.056 177.056 177.790 -0.734 RESID 64 (W): CA 59.094 59.094 60.121 -1.027 RESID 64 (W): CB 29.635 29.635 29.942 -0.307 RESID 65 (T): N 109.483 109.483 114.093 -4.610 RESID 65 (T): HA 3.744 3.744 3.702 0.042 RESID 65 (T): C 176.224 176.224 176.254 -0.030 RESID 65 (T): CA 65.568 65.568 66.087 -0.519 RESID 65 (T): CB 69.308 69.308 68.115 1.193 RESID 66 (M): N 117.791 117.791 117.488 0.303 RESID 66 (M): HA 4.110 4.110 4.243 -0.133 RESID 66 (M): C 177.782 177.782 177.973 -0.191 RESID 66 (M): CA 58.304 58.304 56.936 1.368 RESID 66 (M): CB 34.040 34.040 32.477 1.563 RESID 67 (I): N 109.871 109.871 111.436 -1.565 RESID 67 (I): HA 4.642 4.642 4.430 0.212 RESID 67 (I): C 176.713 176.713 176.916 -0.203 RESID 67 (I): CA 61.174 61.174 61.264 -0.090 RESID 67 (I): CB 39.813 39.813 38.670 1.143 RESID 68 (E): N 121.972 121.972 120.846 1.126 RESID 68 (E): HA 2.748 2.748 2.960 -0.212 RESID 68 (E): C 175.855 175.855 176.570 -0.715 RESID 68 (E): CA 58.291 58.291 58.196 0.095 RESID 68 (E): CB 28.492 28.492 28.220 0.273 RESID 69 (N): N 114.338 114.338 114.986 -0.648 RESID 69 (N): HA 4.580 4.580 4.418 0.162 RESID 69 (N): C 175.904 175.904 176.282 -0.378 RESID 69 (N): CA 54.597 54.597 54.994 -0.397 RESID 69 (N): CB 38.323 38.323 37.971 0.352 RESID 70 (E): N 116.936 116.936 116.889 0.047 RESID 70 (E): HA 4.548 4.548 4.671 -0.123 RESID 70 (E): C 174.941 174.941 174.514 0.427 RESID 70 (E): CA 55.983 55.983 55.148 0.835 RESID 70 (E): CB 31.348 31.348 31.307 0.041 RESID 71 (A): N 122.966 122.966 121.487 1.479 RESID 71 (A): HA 5.246 5.246 4.824 0.422 RESID 71 (A): C 173.907 173.907 175.690 -1.783 RESID 71 (A): CA 50.818 50.818 50.447 0.372 RESID 71 (A): CB 24.060 24.060 22.026 2.034 RESID 72 (N): N 115.820 115.820 118.193 -2.373 RESID 72 (N): HA 5.441 5.441 5.291 0.150 RESID 72 (N): C 174.137 174.137 173.992 0.145 RESID 72 (N): CA 51.659 51.659 52.446 -0.787 RESID 72 (N): CB 42.186 42.186 41.727 0.459 RESID 73 (R): N 118.340 118.340 123.360 -5.020 RESID 73 (R): HA 4.778 4.778 4.132 0.646 RESID 73 (R): C 174.674 174.674 175.257 -0.583 RESID 73 (R): CA 54.869 54.869 56.103 -1.234 RESID 73 (R): CB 32.125 32.125 29.913 2.212 RESID 74 (D): N 124.007 124.007 128.014 -4.007 RESID 74 (D): HA 4.542 4.542 4.491 0.051 RESID 74 (D): C 175.935 175.935 175.747 0.188 RESID 74 (D): CA 55.397 55.397 56.158 -0.761 RESID 74 (D): CB 42.220 42.220 41.748 0.472 RESID 75 (K): N 116.482 116.482 117.783 -1.301 RESID 75 (K): HA 4.445 4.445 4.507 -0.062 RESID 75 (K): C 175.135 175.135 174.549 0.586 RESID 75 (K): CA 54.785 54.785 54.995 -0.210 RESID 75 (K): CB 35.475 35.475 35.630 -0.155 RESID 76 (E): N 120.126 120.126 122.531 -2.405 RESID 76 (E): HA 3.908 3.908 4.377 -0.469 RESID 76 (E): C 173.204 173.204 175.238 -2.034 RESID 76 (E): CA 55.524 55.524 54.247 1.277 RESID 76 (E): CB 27.511 27.511 29.198 -1.687 RESID 77 (P): HA 4.777 4.777 4.751 0.026 RESID 77 (P): C 174.933 174.933 176.216 -1.283 RESID 77 (P): CA 63.422 63.422 62.981 0.441 RESID 77 (P): CB 32.391 32.391 32.062 0.329 RESID 78 (N): N 119.292 119.292 119.588 -0.296 RESID 78 (N): HA 5.093 5.093 4.875 0.218 RESID 78 (N): C 172.876 172.876 172.715 0.161 RESID 78 (N): CA 51.928 51.928 51.709 0.219 RESID 78 (N): CB 42.017 42.017 40.861 1.156 RESID 79 (F): N 125.023 125.023 121.742 3.281 RESID 79 (F): HA 5.423 5.423 5.227 0.196 RESID 79 (F): C 174.552 174.552 174.796 -0.244 RESID 79 (F): CA 55.210 55.210 57.167 -1.957 RESID 79 (F): CB 40.109 40.109 40.254 -0.145 RESID 80 (E): N 128.920 128.920 127.622 1.298 RESID 80 (E): HA 4.208 4.208 4.525 -0.317 RESID 80 (E): C 175.538 175.538 176.227 -0.689 RESID 80 (E): CA 55.724 55.724 55.021 0.703 RESID 80 (E): CB 32.135 32.135 32.078 0.057 RESID 81 (G): N 116.695 116.695 114.218 2.477 RESID 81 (G): C 173.950 173.950 174.452 -0.502 RESID 81 (G): CA 46.967 46.967 46.813 0.154 RESID 82 (R): N 124.481 124.481 122.489 1.992 RESID 82 (R): HA 4.539 4.539 4.417 0.122 RESID 82 (R): C 173.437 173.437 174.376 -0.939 RESID 82 (R): CA 55.156 55.156 55.218 -0.062 RESID 82 (R): CB 30.255 30.255 32.183 -1.928 RESID 83 (Y): N 114.539 114.539 118.197 -3.658 RESID 83 (Y): HA 5.948 5.948 5.456 0.492 RESID 83 (Y): C 175.909 175.909 174.512 1.397 RESID 83 (Y): CA 56.057 56.057 56.645 -0.588 RESID 83 (Y): CB 42.999 42.999 42.031 0.968 RESID 84 (V): N 118.812 118.812 123.125 -4.313 RESID 84 (V): HA 4.867 4.867 5.155 -0.288 RESID 84 (V): C 174.982 174.982 175.435 -0.453 RESID 84 (V): CA 61.235 61.235 61.616 -0.381 RESID 84 (V): CB 32.491 32.491 32.507 -0.016 RESID 85 (N): N 124.630 124.630 126.110 -1.480 RESID 85 (N): HA 6.004 6.004 5.927 0.077 RESID 85 (N): C 175.392 175.392 173.822 1.570 RESID 85 (N): CA 52.596 52.596 51.976 0.620 RESID 85 (N): CB 44.206 44.206 42.660 1.546 RESID 86 (M): N 118.969 118.969 121.946 -2.977 RESID 86 (M): HA 4.640 4.640 4.821 -0.181 RESID 86 (M): C 172.378 172.378 173.057 -0.679 RESID 86 (M): CA 56.158 56.158 54.497 1.661 RESID 86 (M): CB 39.138 39.138 36.722 2.416 RESID 87 (L): N 131.886 131.886 127.279 4.607 RESID 87 (L): HA 5.381 5.381 5.264 0.117 RESID 87 (L): C 176.003 176.003 174.652 1.351 RESID 87 (L): CA 54.130 54.130 52.969 1.161 RESID 87 (L): CB 44.473 44.473 45.672 -1.199 RESID 88 (V): N 121.165 121.165 120.200 0.965 RESID 88 (V): HA 5.510 5.510 5.154 0.356 RESID 88 (V): C 173.666 173.666 174.763 -1.097 RESID 88 (V): CA 58.600 58.600 59.590 -0.990 RESID 88 (V): CB 34.793 34.793 35.728 -0.935 RESID 89 (T): N 111.786 111.786 117.159 -5.373 RESID 89 (T): HA 4.720 4.720 4.290 0.430 RESID 89 (T): C 171.898 171.898 172.142 -0.244 RESID 89 (T): CA 57.985 57.985 59.057 -1.072 RESID 89 (T): CB 69.113 69.113 70.296 -1.183 RESID 90 (P): HA 4.583 4.583 4.509 0.074 RESID 90 (P): C 177.403 177.403 177.070 0.333 RESID 90 (P): CA 63.531 63.531 62.499 1.032 RESID 90 (P): CB 32.043 32.043 32.438 -0.395 RESID 91 (K): N 123.696 123.696 121.912 1.784 RESID 91 (K): HA 4.111 4.111 4.417 -0.306 RESID 91 (K): C 176.568 176.568 176.857 -0.289 RESID 91 (K): CA 57.208 57.208 57.033 0.175 RESID 91 (K): CB 33.183 33.183 30.668 2.515 RESID 92 (K): N 122.054 122.054 123.133 -1.079 RESID 92 (K): HA 4.316 4.316 4.334 -0.018 RESID 92 (K): C 175.956 175.956 176.717 -0.761 RESID 92 (K): CA 55.942 55.942 56.841 -0.899 RESID 92 (K): CB 33.000 33.000 33.465 -0.465 RESID 93 (A): N 126.278 126.278 122.989 3.289 RESID 93 (A): HA 4.341 4.341 4.670 -0.329 RESID 93 (A): C 177.592 177.592 176.883 0.709 RESID 93 (A): CA 52.279 52.279 51.883 0.396 RESID 93 (A): CB 19.332 19.332 18.289 1.043 RESID 94 (E): N 120.522 120.522 123.326 -2.804 RESID 94 (E): HA 4.284 4.284 4.332 -0.048 RESID 94 (E): C 177.041 177.041 177.844 -0.803 RESID 94 (E): CA 56.606 56.606 57.253 -0.647 RESID 94 (E): CB 30.353 30.353 30.028 0.325 RESID 95 (G): N 109.755 109.755 108.199 1.556 RESID 95 (G): C 173.939 173.939 174.652 -0.713 RESID 95 (G): CA 45.168 45.168 44.895 0.273 N HA C CA CB H RESID 6 (I): 4.803 -0.186 0.183 0.360 0.751 ----- RESID 7 (D): -1.417 -0.080 -0.954 -1.102 1.417 ----- RESID 8 (I): -1.736 -0.100 0.932 0.021 0.454 ----- RESID 9 (K): -0.581 0.056 -0.384 -2.078 0.041 ----- RESID 10 (E): -0.729 0.319 0.307 -0.623 1.371 ----- RESID 11 (I): -0.889 0.123 -0.226 0.025 0.495 ----- RESID 12 (K): -0.458 -0.205 0.856 0.543 -0.631 ----- RESID 13 (L): -3.951 0.159 0.303 -0.429 -0.401 ----- RESID 14 (S): 2.130 -0.320 -0.449 -0.383 -1.185 ----- RESID 15 (V): 0.440 -0.133 0.015 0.174 0.102 ----- RESID 16 (K): -1.399 -0.010 0.852 -0.556 0.192 ----- RESID 17 (I): 2.018 -0.121 -0.944 1.566 -2.257 ----- RESID 18 (A): 0.600 0.048 0.846 -0.456 -0.201 ----- RESID 19 (Q): ----- -0.224 ----- 0.179 -0.426 ----- RESID 20 (N): ----- -0.103 -0.391 0.088 -0.073 ----- RESID 21 (D): -1.611 0.281 0.271 -0.345 -0.278 ----- RESID 22 (I): 2.414 -0.210 -0.587 1.279 -0.122 ----- RESID 23 (N): -1.805 -0.220 0.317 -0.627 -1.400 ----- RESID 24 (Y): -1.791 0.068 0.239 -0.934 -0.422 ----- RESID 25 (K): 0.760 0.212 0.193 -0.959 -0.506 ----- RESID 26 (V): 2.793 -0.203 -0.636 1.268 0.297 ----- RESID 27 (K): 0.949 0.018 0.580 -0.174 -0.268 ----- RESID 28 (H): -0.082 -0.123 -0.403 -1.712 -0.509 ----- RESID 29 (A): -1.843 -0.250 -0.563 0.144 1.069 ----- RESID 30 (L): -0.684 0.123 1.127 -0.114 -0.076 ----- RESID 31 (E): 1.509 0.100 0.227 0.165 0.171 ----- RESID 32 (F): -0.933 0.284 1.150 -3.250 -1.503 ----- RESID 33 (L): 0.987 0.174 1.572 0.534 -0.005 ----- RESID 34 (E): 3.099 0.042 0.144 0.252 0.351 ----- RESID 35 (Q): -0.356 0.052 -0.180 0.234 0.475 ----- RESID 36 (G): 1.079 ----- 0.349 0.367 ----- ----- RESID 37 (K): 0.282 -0.202 -1.460 0.603 -1.655 ----- RESID 38 (H): -1.366 0.227 1.476 -0.759 0.054 ----- RESID 39 (V): -1.135 0.136 -1.134 0.197 2.167 ----- RESID 40 (R): 0.882 0.529 0.969 -0.589 1.059 ----- RESID 41 (F): -1.058 -0.210 0.825 0.365 2.076 ----- RESID 42 (R): -2.937 0.054 0.544 -0.097 0.196 ----- RESID 43 (V): 1.975 -0.778 1.603 1.329 -2.682 ----- RESID 44 (F): -1.979 -0.152 0.209 0.556 -1.485 ----- RESID 45 (L): -0.133 0.175 -1.599 -1.070 -0.855 ----- RESID 46 (K): ----- -0.342 ----- -0.378 0.044 ----- RESID 47 (G): ----- ----- ----- 1.237 ----- ----- RESID 48 (R): ----- 0.012 -0.091 0.446 -0.600 ----- RESID 49 (E): -1.388 0.052 -0.343 -1.239 0.609 ----- RESID 50 (M): -0.985 -0.092 -1.501 -1.244 -0.500 ----- RESID 51 (A): -0.561 0.077 0.216 -0.514 0.015 ----- RESID 52 (T): -5.947 0.234 0.784 -2.111 -0.439 ----- RESID 53 (P): ----- -0.039 0.037 0.726 -1.220 ----- RESID 54 (E): 1.817 -0.035 0.759 0.425 -1.795 ----- RESID 55 (A): 3.464 0.212 1.823 -0.310 0.365 ----- RESID 56 (G): -1.078 ----- -1.935 -0.055 ----- ----- RESID 57 (V): -0.263 -0.280 -0.392 0.878 0.179 ----- RESID 58 (A): -2.843 0.047 1.107 -0.237 -0.406 ----- RESID 59 (L): -0.552 0.243 -0.585 -0.408 -0.390 ----- RESID 60 (L): -1.096 0.018 -0.414 -0.546 -1.028 ----- RESID 61 (E): 1.203 0.370 0.418 -0.643 -0.101 ----- RESID 62 (K): 0.848 0.022 0.695 0.041 -0.689 ----- RESID 63 (I): 1.261 -0.116 0.369 0.294 -0.189 ----- RESID 64 (W): -1.541 0.387 -0.734 -1.027 -0.307 ----- RESID 65 (T): -4.610 0.042 -0.030 -0.519 1.193 ----- RESID 66 (M): 0.303 -0.133 -0.191 1.368 1.563 ----- RESID 67 (I): -1.565 0.212 -0.203 -0.090 1.143 ----- RESID 68 (E): 1.126 -0.212 -0.715 0.095 0.273 ----- RESID 69 (N): -0.648 0.162 -0.378 -0.397 0.352 ----- RESID 70 (E): 0.047 -0.123 0.427 0.835 0.041 ----- RESID 71 (A): 1.479 0.422 -1.783 0.372 2.034 ----- RESID 72 (N): -2.373 0.150 0.145 -0.787 0.459 ----- RESID 73 (R): -5.020 0.646 -0.583 -1.234 2.212 ----- RESID 74 (D): -4.007 0.051 0.188 -0.761 0.472 ----- RESID 75 (K): -1.301 -0.062 0.586 -0.210 -0.155 ----- RESID 76 (E): -2.405 -0.469 -2.034 1.277 -1.687 ----- RESID 77 (P): ----- 0.026 -1.283 0.441 0.329 ----- RESID 78 (N): -0.296 0.218 0.161 0.219 1.156 ----- RESID 79 (F): 3.281 0.196 -0.244 -1.957 -0.145 ----- RESID 80 (E): 1.298 -0.317 -0.689 0.703 0.057 ----- RESID 81 (G): 2.477 ----- -0.502 0.154 ----- ----- RESID 82 (R): 1.992 0.122 -0.939 -0.062 -1.928 ----- RESID 83 (Y): -3.658 0.492 1.397 -0.588 0.968 ----- RESID 84 (V): -4.313 -0.288 -0.453 -0.381 -0.016 ----- RESID 85 (N): -1.480 0.077 1.570 0.620 1.546 ----- RESID 86 (M): -2.977 -0.181 -0.679 1.661 2.416 ----- RESID 87 (L): 4.607 0.117 1.351 1.161 -1.199 ----- RESID 88 (V): 0.965 0.356 -1.097 -0.990 -0.935 ----- RESID 89 (T): -5.373 0.430 -0.244 -1.072 -1.183 ----- RESID 90 (P): ----- 0.074 0.333 1.032 -0.395 ----- RESID 91 (K): 1.784 -0.306 -0.289 0.175 2.515 ----- RESID 92 (K): -1.079 -0.018 -0.761 -0.899 -0.465 ----- RESID 93 (A): 3.289 -0.329 0.709 0.396 1.043 ----- RESID 94 (E): -2.804 -0.048 -0.803 -0.647 0.325 ----- RESID 95 (G): 1.556 ----- -0.713 0.273 ----- ----- DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 83 Average Difference: 0.325 +/- 2.248 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 91 Average Difference: -0.038 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 88 Average Difference: 0.021 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 91 Average Difference: 0.132 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.047 ppm Count: 86 Average Difference: -0.024 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 123.021 0.268 RESID 5 (V): HA 4.019 4.019 4.547 -0.528 RESID 5 (V): C 175.799 175.799 175.369 0.430 RESID 5 (V): CA 62.120 62.120 61.060 1.060 RESID 5 (V): CB 32.757 32.757 33.539 -0.782 RESID 6 (I): N 126.794 126.794 122.402 4.392 RESID 6 (I): HA 3.967 3.967 4.078 -0.111 RESID 6 (I): C 175.103 175.103 175.659 -0.556 RESID 6 (I): CA 60.227 60.227 61.366 -1.139 RESID 6 (I): CB 38.565 38.565 38.334 0.231 RESID 7 (D): N 127.797 127.797 127.949 -0.152 RESID 7 (D): HA 4.544 4.544 4.562 -0.018 RESID 7 (D): C 174.000 174.000 174.950 -0.950 RESID 7 (D): CA 53.591 53.591 54.351 -0.760 RESID 7 (D): CB 42.152 42.152 41.268 0.884 RESID 8 (I): N 122.764 122.764 124.481 -1.717 RESID 8 (I): HA 4.320 4.320 4.185 0.135 RESID 8 (I): C 176.337 176.337 175.254 1.083 RESID 8 (I): CA 60.176 60.176 60.144 0.032 RESID 8 (I): CB 39.542 39.542 40.866 -1.324 RESID 9 (K): N 127.990 127.990 125.992 1.998 RESID 9 (K): HA 4.322 4.322 4.480 -0.158 RESID 9 (K): C 174.759 174.759 175.214 -0.455 RESID 9 (K): CA 52.315 52.315 54.102 -1.786 RESID 9 (K): CB 32.902 32.902 34.145 -1.243 RESID 10 (E): N 123.021 123.021 120.133 2.888 RESID 10 (E): HA 5.135 5.135 4.882 0.253 RESID 10 (E): C 176.215 176.215 175.559 0.656 RESID 10 (E): CA 54.902 54.902 55.311 -0.409 RESID 10 (E): CB 32.037 32.037 32.004 0.033 RESID 11 (I): N 126.526 126.526 126.641 -0.115 RESID 11 (I): HA 4.335 4.335 4.233 0.102 RESID 11 (I): C 174.334 174.334 174.433 -0.099 RESID 11 (I): CA 60.310 60.310 60.196 0.114 RESID 11 (I): CB 39.826 39.826 39.620 0.207 RESID 12 (K): N 128.164 128.164 128.715 -0.551 RESID 12 (K): HA 5.345 5.345 5.523 -0.178 RESID 12 (K): C 176.378 176.378 175.541 0.837 RESID 12 (K): CA 55.940 55.940 55.578 0.362 RESID 12 (K): CB 34.056 34.056 34.447 -0.390 RESID 13 (L): N 121.881 121.881 125.495 -3.614 RESID 13 (L): HA 4.954 4.954 4.865 0.089 RESID 13 (L): C 175.137 175.137 175.068 0.069 RESID 13 (L): CA 53.974 53.974 53.775 0.199 RESID 13 (L): CB 46.284 46.284 46.459 -0.175 RESID 14 (S): N 115.759 115.759 112.586 3.173 RESID 14 (S): HA 4.889 4.889 5.100 -0.211 RESID 14 (S): C 173.993 173.993 174.284 -0.291 RESID 14 (S): CA 56.052 56.052 56.585 -0.533 RESID 14 (S): CB 64.775 64.775 66.419 -1.644 RESID 15 (V): N 120.993 120.993 118.977 2.016 RESID 15 (V): HA 3.734 3.734 3.847 -0.113 RESID 15 (V): C 176.964 176.964 177.076 -0.112 RESID 15 (V): CA 65.427 65.427 65.121 0.306 RESID 15 (V): CB 31.785 31.785 31.531 0.254 RESID 16 (K): N 118.897 118.897 119.950 -1.053 RESID 16 (K): HA 4.401 4.401 4.351 0.050 RESID 16 (K): C 175.489 175.489 174.833 0.656 RESID 16 (K): CA 55.155 55.155 55.598 -0.443 RESID 16 (K): CB 30.929 30.929 29.824 1.105 RESID 17 (I): N 122.247 122.247 120.104 2.143 RESID 17 (I): HA 4.185 4.185 4.328 -0.143 RESID 17 (I): C 173.426 173.426 174.267 -0.841 RESID 17 (I): CA 61.276 61.276 59.733 1.543 RESID 17 (I): CB 39.080 39.080 40.651 -1.571 RESID 18 (A): N 129.434 129.434 126.223 3.211 RESID 18 (A): HA 4.479 4.479 4.618 -0.139 RESID 18 (A): C 179.130 179.130 177.707 1.423 RESID 18 (A): CA 51.437 51.437 51.193 0.244 RESID 18 (A): CB 19.909 19.909 20.261 -0.352 RESID 19 (Q): HA 3.797 3.797 4.001 -0.204 RESID 19 (Q): CA 59.231 59.231 58.748 0.483 RESID 19 (Q): CB 28.175 28.175 28.546 -0.371 RESID 20 (N): HA 4.430 4.430 4.455 -0.025 RESID 20 (N): C 177.272 177.272 177.596 -0.324 RESID 20 (N): CA 56.184 56.184 56.428 -0.244 RESID 20 (N): CB 37.453 37.453 37.879 -0.426 RESID 21 (D): N 119.132 119.132 120.322 -1.190 RESID 21 (D): HA 4.798 4.798 4.518 0.280 RESID 21 (D): C 178.707 178.707 178.668 0.039 RESID 21 (D): CA 56.886 56.886 56.945 -0.059 RESID 21 (D): CB 40.665 40.665 40.890 -0.225 RESID 22 (I): N 122.030 122.030 120.071 1.959 RESID 22 (I): HA 3.418 3.418 3.645 -0.227 RESID 22 (I): C 177.454 177.454 177.933 -0.479 RESID 22 (I): CA 66.726 66.726 65.422 1.304 RESID 22 (I): CB 37.566 37.566 37.690 -0.124 RESID 23 (N): N 116.728 116.728 118.836 -2.108 RESID 23 (N): HA 4.213 4.213 4.484 -0.271 RESID 23 (N): C 178.260 178.260 177.799 0.461 RESID 23 (N): CA 56.274 56.274 56.235 0.039 RESID 23 (N): CB 37.208 37.208 38.183 -0.975 RESID 24 (Y): N 119.864 119.864 122.079 -2.215 RESID 24 (Y): HA 4.293 4.293 4.220 0.073 RESID 24 (Y): C 177.719 177.719 177.519 0.200 RESID 24 (Y): CA 61.048 61.048 62.197 -1.149 RESID 24 (Y): CB 38.283 38.283 38.752 -0.469 RESID 25 (K): N 119.730 119.730 118.746 0.984 RESID 25 (K): HA 4.111 4.111 4.088 0.023 RESID 25 (K): C 179.152 179.152 179.399 -0.247 RESID 25 (K): CA 59.162 59.162 59.124 0.038 RESID 25 (K): CB 32.294 32.294 32.403 -0.109 RESID 26 (V): N 119.387 119.387 116.106 3.281 RESID 26 (V): HA 3.620 3.620 3.971 -0.351 RESID 26 (V): C 177.017 177.017 177.561 -0.544 RESID 26 (V): CA 67.661 67.661 66.203 1.458 RESID 26 (V): CB 31.550 31.550 31.339 0.211 RESID 27 (K): N 120.420 120.420 120.901 -0.481 RESID 27 (K): HA 3.946 3.946 3.880 0.066 RESID 27 (K): C 179.458 179.458 178.948 0.510 RESID 27 (K): CA 59.878 59.878 59.699 0.179 RESID 27 (K): CB 31.848 31.848 32.276 -0.428 RESID 28 (H): N 118.160 118.160 117.855 0.305 RESID 28 (H): HA 4.187 4.187 4.613 -0.426 RESID 28 (H): C 177.085 177.085 177.401 -0.316 RESID 28 (H): CA 57.885 57.885 59.569 -1.684 RESID 28 (H): CB 29.756 29.756 29.957 -0.201 RESID 29 (A): N 120.579 120.579 122.728 -2.149 RESID 29 (A): HA 3.998 3.998 4.313 -0.315 RESID 29 (A): C 179.299 179.299 179.664 -0.365 RESID 29 (A): CA 55.567 55.567 55.310 0.257 RESID 29 (A): CB 19.449 19.449 18.371 1.078 RESID 30 (L): N 117.262 117.262 117.436 -0.174 RESID 30 (L): HA 4.075 4.075 3.936 0.139 RESID 30 (L): C 180.017 180.017 179.122 0.895 RESID 30 (L): CA 58.232 58.232 58.076 0.156 RESID 30 (L): CB 41.326 41.326 41.571 -0.245 RESID 31 (E): N 120.625 120.625 119.450 1.175 RESID 31 (E): HA 4.068 4.068 3.933 0.135 RESID 31 (E): C 179.572 179.572 179.249 0.323 RESID 31 (E): CA 59.275 59.275 59.114 0.161 RESID 31 (E): CB 28.975 28.975 29.124 -0.149 RESID 32 (F): N 118.245 118.245 118.614 -0.369 RESID 32 (F): HA 4.526 4.526 4.255 0.271 RESID 32 (F): C 179.123 179.123 177.674 1.449 RESID 32 (F): CA 58.697 58.697 61.858 -3.161 RESID 32 (F): CB 37.252 37.252 38.847 -1.595 RESID 33 (L): N 121.684 121.684 120.399 1.285 RESID 33 (L): HA 4.591 4.591 4.322 0.269 RESID 33 (L): C 181.655 181.655 180.033 1.622 RESID 33 (L): CA 58.172 58.172 57.585 0.587 RESID 33 (L): CB 41.692 41.692 41.697 -0.005 RESID 34 (E): N 122.046 122.046 117.913 4.133 RESID 34 (E): HA 4.152 4.152 4.102 0.050 RESID 34 (E): C 178.237 178.237 178.192 0.045 RESID 34 (E): CA 59.146 59.146 58.860 0.286 RESID 34 (E): CB 29.234 29.234 29.050 0.184 RESID 35 (Q): N 115.697 115.697 115.323 0.374 RESID 35 (Q): HA 4.387 4.387 4.397 -0.010 RESID 35 (Q): C 176.456 176.456 177.089 -0.633 RESID 35 (Q): CA 55.686 55.686 55.199 0.487 RESID 35 (Q): CB 29.196 29.196 29.146 0.050 RESID 36 (G): N 108.291 108.291 107.966 0.325 RESID 36 (G): C 174.673 174.673 174.207 0.466 RESID 36 (G): CA 45.527 45.527 45.513 0.014 RESID 37 (K): N 120.464 120.464 119.271 1.193 RESID 37 (K): HA 4.497 4.497 4.833 -0.336 RESID 37 (K): C 174.580 174.580 176.049 -1.469 RESID 37 (K): CA 55.089 55.089 54.897 0.192 RESID 37 (K): CB 32.745 32.745 34.830 -2.085 RESID 38 (H): N 116.878 116.878 117.182 -0.304 RESID 38 (H): HA 5.019 5.019 5.081 -0.062 RESID 38 (H): C 175.268 175.268 174.530 0.738 RESID 38 (H): CA 54.150 54.150 54.771 -0.621 RESID 38 (H): CB 32.877 32.877 32.668 0.209 RESID 39 (V): N 119.782 119.782 120.670 -0.888 RESID 39 (V): HA 4.796 4.796 4.370 0.426 RESID 39 (V): C 173.320 173.320 174.135 -0.815 RESID 39 (V): CA 60.766 60.766 60.737 0.029 RESID 39 (V): CB 35.433 35.433 33.883 1.550 RESID 40 (R): N 128.358 128.358 127.584 0.774 RESID 40 (R): HA 5.115 5.115 4.829 0.286 RESID 40 (R): C 175.659 175.659 174.922 0.737 RESID 40 (R): CA 53.822 53.822 54.451 -0.629 RESID 40 (R): CB 33.007 33.007 31.871 1.136 RESID 41 (F): N 126.396 126.396 127.623 -1.227 RESID 41 (F): HA 5.178 5.178 5.376 -0.198 RESID 41 (F): C 176.107 176.107 175.360 0.747 RESID 41 (F): CA 57.696 57.696 57.908 -0.213 RESID 41 (F): CB 42.046 42.046 40.153 1.893 RESID 42 (R): N 120.641 120.641 122.940 -2.299 RESID 42 (R): HA 5.539 5.539 5.462 0.077 RESID 42 (R): C 175.010 175.010 174.464 0.546 RESID 42 (R): CA 54.695 54.695 54.852 -0.157 RESID 42 (R): CB 34.374 34.374 34.738 -0.364 RESID 43 (V): N 125.565 125.565 122.688 2.877 RESID 43 (V): HA 4.665 4.665 5.147 -0.482 RESID 43 (V): C 175.325 175.325 173.501 1.824 RESID 43 (V): CA 60.816 60.816 59.997 0.819 RESID 43 (V): CB 32.983 32.983 35.877 -2.894 RESID 44 (F): N 128.291 128.291 129.607 -1.316 RESID 44 (F): HA 4.618 4.618 4.400 0.218 RESID 44 (F): C 174.477 174.477 173.866 0.611 RESID 44 (F): CA 56.148 56.148 55.337 0.811 RESID 44 (F): CB 39.941 39.941 41.680 -1.739 RESID 45 (L): N 128.360 128.360 128.647 -0.287 RESID 45 (L): HA 4.391 4.391 4.447 -0.056 RESID 45 (L): C 174.342 174.342 176.863 -2.521 RESID 45 (L): CA 53.586 53.586 54.092 -0.506 RESID 45 (L): CB 41.113 41.113 40.925 0.188 RESID 46 (K): HA 4.092 4.092 4.057 0.035 RESID 46 (K): CA 55.079 55.079 58.401 -3.322 RESID 46 (K): CB 34.295 34.295 33.151 1.145 RESID 47 (G): CA 46.813 46.813 44.841 1.972 RESID 48 (R): HA 4.200 4.200 4.000 0.200 RESID 48 (R): C 178.069 178.069 176.190 1.879 RESID 48 (R): CA 57.862 57.862 58.010 -0.148 RESID 48 (R): CB 29.444 29.444 29.502 -0.058 RESID 49 (E): N 119.779 119.779 118.221 1.558 RESID 49 (E): HA 4.053 4.053 4.274 -0.221 RESID 49 (E): C 178.227 178.227 177.702 0.525 RESID 49 (E): CA 57.436 57.436 57.993 -0.557 RESID 49 (E): CB 29.745 29.745 29.803 -0.058 RESID 50 (M): N 116.370 116.370 118.734 -2.364 RESID 50 (M): HA 4.024 4.024 4.207 -0.183 RESID 50 (M): C 175.912 175.912 176.956 -1.044 RESID 50 (M): CA 56.664 56.664 57.234 -0.570 RESID 50 (M): CB 32.033 32.033 31.950 0.083 RESID 51 (A): N 118.880 118.880 122.059 -3.179 RESID 51 (A): HA 4.344 4.344 4.169 0.175 RESID 51 (A): C 177.746 177.746 177.719 0.027 RESID 51 (A): CA 52.391 52.391 53.608 -1.218 RESID 51 (A): CB 19.443 19.443 19.175 0.268 RESID 52 (T): N 108.299 108.299 110.125 -1.826 RESID 52 (T): HA 4.869 4.869 4.642 0.227 RESID 52 (T): C 173.933 173.933 172.370 1.563 RESID 52 (T): CA 57.554 57.554 58.172 -0.618 RESID 52 (T): CB 69.479 69.479 69.790 -0.311 RESID 53 (P): HA 3.931 3.931 4.097 -0.166 RESID 53 (P): C 178.185 178.185 177.996 0.189 RESID 53 (P): CA 65.019 65.019 63.963 1.056 RESID 53 (P): CB 30.516 30.516 31.369 -0.853 RESID 54 (E): N 120.653 120.653 118.649 2.004 RESID 54 (E): HA 4.016 4.016 4.013 0.003 RESID 54 (E): C 178.608 178.608 177.958 0.650 RESID 54 (E): CA 59.472 59.472 59.177 0.295 RESID 54 (E): CB 27.419 27.419 29.177 -1.758 RESID 55 (A): N 124.380 124.380 120.601 3.779 RESID 55 (A): HA 4.323 4.323 4.090 0.233 RESID 55 (A): C 181.502 181.502 179.820 1.682 RESID 55 (A): CA 54.780 54.780 54.913 -0.133 RESID 55 (A): CB 18.401 18.401 18.188 0.213 RESID 56 (G): N 105.673 105.673 107.033 -1.360 RESID 56 (G): C 174.278 174.278 176.326 -2.048 RESID 56 (G): CA 46.879 46.879 47.162 -0.283 RESID 57 (V): N 122.685 122.685 122.660 0.025 RESID 57 (V): HA 3.322 3.322 3.726 -0.404 RESID 57 (V): C 177.134 177.134 177.741 -0.607 RESID 57 (V): CA 67.396 67.396 65.221 2.175 RESID 57 (V): CB 31.769 31.769 30.830 0.939 RESID 58 (A): N 119.580 119.580 123.329 -3.749 RESID 58 (A): HA 4.094 4.094 4.028 0.066 RESID 58 (A): C 180.788 180.788 179.648 1.140 RESID 58 (A): CA 55.053 55.053 55.393 -0.340 RESID 58 (A): CB 17.854 17.854 18.448 -0.594 RESID 59 (L): N 119.723 119.723 120.314 -0.591 RESID 59 (L): HA 4.258 4.258 4.000 0.258 RESID 59 (L): C 178.024 178.024 178.591 -0.567 RESID 59 (L): CA 57.710 57.710 58.200 -0.490 RESID 59 (L): CB 41.701 41.701 42.069 -0.368 RESID 60 (L): N 117.978 117.978 118.840 -0.862 RESID 60 (L): HA 3.857 3.857 3.817 0.040 RESID 60 (L): C 178.851 178.851 179.228 -0.377 RESID 60 (L): CA 57.644 57.644 58.062 -0.418 RESID 60 (L): CB 40.288 40.288 41.234 -0.946 RESID 61 (E): N 119.906 119.906 119.681 0.225 RESID 61 (E): HA 4.491 4.491 4.060 0.431 RESID 61 (E): C 179.519 179.519 179.086 0.433 RESID 61 (E): CA 58.742 58.742 59.622 -0.880 RESID 61 (E): CB 28.813 28.813 29.040 -0.227 RESID 62 (K): N 122.015 122.015 120.590 1.425 RESID 62 (K): HA 4.128 4.128 4.107 0.021 RESID 62 (K): C 179.843 179.843 179.501 0.342 RESID 62 (K): CA 59.337 59.337 59.303 0.034 RESID 62 (K): CB 31.647 31.647 32.388 -0.741 RESID 63 (I): N 120.882 120.882 120.382 0.500 RESID 63 (I): HA 3.496 3.496 3.689 -0.194 RESID 63 (I): C 177.761 177.761 177.350 0.411 RESID 63 (I): CA 65.182 65.182 65.181 0.001 RESID 63 (I): CB 37.386 37.386 37.838 -0.452 RESID 64 (W): N 120.279 120.279 121.812 -1.533 RESID 64 (W): HA 4.484 4.484 4.096 0.388 RESID 64 (W): C 177.056 177.056 177.942 -0.886 RESID 64 (W): CA 59.094 59.094 60.212 -1.118 RESID 64 (W): CB 29.635 29.635 30.115 -0.480 RESID 65 (T): N 109.483 109.483 109.529 -0.046 RESID 65 (T): HA 3.744 3.744 4.180 -0.436 RESID 65 (T): C 176.224 176.224 175.850 0.374 RESID 65 (T): CA 65.568 65.568 63.862 1.706 RESID 65 (T): CB 69.308 69.308 68.625 0.683 RESID 66 (M): N 117.791 117.791 119.715 -1.924 RESID 66 (M): HA 4.110 4.110 4.322 -0.212 RESID 66 (M): C 177.782 177.782 178.067 -0.285 RESID 66 (M): CA 58.304 58.304 58.475 -0.171 RESID 66 (M): CB 34.040 34.040 33.957 0.083 RESID 67 (I): N 109.871 109.871 115.810 -5.939 RESID 67 (I): HA 4.642 4.642 4.038 0.604 RESID 67 (I): C 176.713 176.713 176.693 0.020 RESID 67 (I): CA 61.174 61.174 63.133 -1.959 RESID 67 (I): CB 39.813 39.813 37.460 2.353 RESID 68 (E): N 121.972 121.972 119.358 2.614 RESID 68 (E): HA 2.748 2.748 3.433 -0.685 RESID 68 (E): C 175.855 175.855 176.769 -0.914 RESID 68 (E): CA 58.291 58.291 58.103 0.188 RESID 68 (E): CB 28.492 28.492 27.757 0.735 RESID 69 (N): N 114.338 114.338 116.735 -2.397 RESID 69 (N): HA 4.580 4.580 4.469 0.111 RESID 69 (N): C 175.904 175.904 176.865 -0.961 RESID 69 (N): CA 54.597 54.597 55.280 -0.683 RESID 69 (N): CB 38.323 38.323 38.453 -0.130 RESID 70 (E): N 116.936 116.936 115.854 1.082 RESID 70 (E): HA 4.548 4.548 4.576 -0.028 RESID 70 (E): C 174.941 174.941 174.592 0.349 RESID 70 (E): CA 55.983 55.983 55.629 0.354 RESID 70 (E): CB 31.348 31.348 31.232 0.116 RESID 71 (A): N 122.966 122.966 121.986 0.980 RESID 71 (A): HA 5.246 5.246 5.118 0.128 RESID 71 (A): C 173.907 173.907 175.557 -1.650 RESID 71 (A): CA 50.818 50.818 50.318 0.500 RESID 71 (A): CB 24.060 24.060 21.894 2.166 RESID 72 (N): N 115.820 115.820 119.992 -4.172 RESID 72 (N): HA 5.441 5.441 5.346 0.095 RESID 72 (N): C 174.137 174.137 174.876 -0.739 RESID 72 (N): CA 51.659 51.659 51.872 -0.213 RESID 72 (N): CB 42.186 42.186 41.351 0.835 RESID 73 (R): N 118.340 118.340 124.680 -6.340 RESID 73 (R): HA 4.778 4.778 3.819 0.959 RESID 73 (R): C 174.674 174.674 175.180 -0.506 RESID 73 (R): CA 54.869 54.869 56.998 -2.129 RESID 73 (R): CB 32.125 32.125 29.303 2.822 RESID 74 (D): N 124.007 124.007 126.793 -2.786 RESID 74 (D): HA 4.542 4.542 4.494 0.048 RESID 74 (D): C 175.935 175.935 175.677 0.258 RESID 74 (D): CA 55.397 55.397 56.606 -1.209 RESID 74 (D): CB 42.220 42.220 41.564 0.656 RESID 75 (K): N 116.482 116.482 118.514 -2.032 RESID 75 (K): HA 4.445 4.445 4.522 -0.077 RESID 75 (K): C 175.135 175.135 175.053 0.082 RESID 75 (K): CA 54.785 54.785 55.103 -0.318 RESID 75 (K): CB 35.475 35.475 34.665 0.810 RESID 76 (E): N 120.126 120.126 125.627 -5.501 RESID 76 (E): HA 3.908 3.908 4.233 -0.325 RESID 76 (E): C 173.204 173.204 174.995 -1.791 RESID 76 (E): CA 55.524 55.524 55.209 0.315 RESID 76 (E): CB 27.511 27.511 28.825 -1.314 RESID 77 (P): HA 4.777 4.777 4.776 0.001 RESID 77 (P): C 174.933 174.933 176.148 -1.215 RESID 77 (P): CA 63.422 63.422 62.920 0.502 RESID 77 (P): CB 32.391 32.391 32.283 0.108 RESID 78 (N): N 119.292 119.292 121.211 -1.919 RESID 78 (N): HA 5.093 5.093 4.991 0.102 RESID 78 (N): C 172.876 172.876 173.657 -0.781 RESID 78 (N): CA 51.928 51.928 52.196 -0.268 RESID 78 (N): CB 42.017 42.017 42.319 -0.302 RESID 79 (F): N 125.023 125.023 125.544 -0.521 RESID 79 (F): HA 5.423 5.423 5.316 0.107 RESID 79 (F): C 174.552 174.552 174.635 -0.083 RESID 79 (F): CA 55.210 55.210 56.550 -1.340 RESID 79 (F): CB 40.109 40.109 40.457 -0.348 RESID 80 (E): N 128.920 128.920 126.978 1.942 RESID 80 (E): HA 4.208 4.208 4.531 -0.323 RESID 80 (E): C 175.538 175.538 175.336 0.202 RESID 80 (E): CA 55.724 55.724 55.064 0.660 RESID 80 (E): CB 32.135 32.135 32.178 -0.044 RESID 81 (G): N 116.695 116.695 114.316 2.379 RESID 81 (G): C 173.950 173.950 174.307 -0.357 RESID 81 (G): CA 46.967 46.967 46.791 0.176 RESID 82 (R): N 124.481 124.481 123.422 1.059 RESID 82 (R): HA 4.539 4.539 4.657 -0.118 RESID 82 (R): C 173.437 173.437 174.311 -0.874 RESID 82 (R): CA 55.156 55.156 55.584 -0.428 RESID 82 (R): CB 30.255 30.255 32.370 -2.115 RESID 83 (Y): N 114.539 114.539 118.356 -3.817 RESID 83 (Y): HA 5.948 5.948 5.647 0.301 RESID 83 (Y): C 175.909 175.909 174.933 0.976 RESID 83 (Y): CA 56.057 56.057 56.292 -0.235 RESID 83 (Y): CB 42.999 42.999 42.360 0.639 RESID 84 (V): N 118.812 118.812 123.001 -4.189 RESID 84 (V): HA 4.867 4.867 5.012 -0.145 RESID 84 (V): C 174.982 174.982 174.977 0.005 RESID 84 (V): CA 61.235 61.235 61.272 -0.037 RESID 84 (V): CB 32.491 32.491 32.961 -0.470 RESID 85 (N): N 124.630 124.630 124.349 0.281 RESID 85 (N): HA 6.004 6.004 6.174 -0.170 RESID 85 (N): C 175.392 175.392 173.528 1.864 RESID 85 (N): CA 52.596 52.596 51.231 1.365 RESID 85 (N): CB 44.206 44.206 42.610 1.596 RESID 86 (M): N 118.969 118.969 119.986 -1.017 RESID 86 (M): HA 4.640 4.640 4.857 -0.217 RESID 86 (M): C 172.378 172.378 173.605 -1.227 RESID 86 (M): CA 56.158 56.158 54.959 1.199 RESID 86 (M): CB 39.138 39.138 37.037 2.101 RESID 87 (L): N 131.886 131.886 125.892 5.994 RESID 87 (L): HA 5.381 5.381 5.180 0.201 RESID 87 (L): C 176.003 176.003 175.715 0.288 RESID 87 (L): CA 54.130 54.130 53.524 0.606 RESID 87 (L): CB 44.473 44.473 44.474 -0.001 RESID 88 (V): N 121.165 121.165 119.178 1.987 RESID 88 (V): HA 5.510 5.510 4.995 0.515 RESID 88 (V): C 173.666 173.666 174.682 -1.016 RESID 88 (V): CA 58.600 58.600 59.374 -0.774 RESID 88 (V): CB 34.793 34.793 34.032 0.761 RESID 89 (T): N 111.786 111.786 121.070 -9.284 RESID 89 (T): HA 4.720 4.720 4.533 0.187 RESID 89 (T): C 171.898 171.898 172.154 -0.256 RESID 89 (T): CA 57.985 57.985 59.691 -1.706 RESID 89 (T): CB 69.113 69.113 69.751 -0.638 RESID 90 (P): HA 4.583 4.583 4.717 -0.134 RESID 90 (P): C 177.403 177.403 177.539 -0.136 RESID 90 (P): CA 63.531 63.531 62.537 0.994 RESID 90 (P): CB 32.043 32.043 32.334 -0.291 RESID 91 (K): N 123.696 123.696 122.993 0.703 RESID 91 (K): HA 4.111 4.111 4.251 -0.140 RESID 91 (K): C 176.568 176.568 176.661 -0.093 RESID 91 (K): CA 57.208 57.208 56.573 0.635 RESID 91 (K): CB 33.183 33.183 30.372 2.811 RESID 92 (K): N 122.054 122.054 122.090 -0.036 RESID 92 (K): HA 4.316 4.316 4.096 0.220 RESID 92 (K): C 175.956 175.956 176.597 -0.641 RESID 92 (K): CA 55.942 55.942 58.112 -2.170 RESID 92 (K): CB 33.000 33.000 32.768 0.232 RESID 93 (A): N 126.278 126.278 121.856 4.422 RESID 93 (A): HA 4.341 4.341 4.361 -0.020 RESID 93 (A): C 177.592 177.592 176.657 0.935 RESID 93 (A): CA 52.279 52.279 52.253 0.026 RESID 93 (A): CB 19.332 19.332 18.544 0.788 RESID 94 (E): N 120.522 120.522 125.771 -5.249 RESID 94 (E): HA 4.284 4.284 4.389 -0.105 RESID 94 (E): C 177.041 177.041 175.609 1.432 RESID 94 (E): CA 56.606 56.606 56.111 0.495 RESID 94 (E): CB 30.353 30.353 31.553 -1.200 RESID 95 (G): N 109.755 109.755 111.686 -1.931 RESID 95 (G): C 173.939 173.939 174.610 -0.671 RESID 95 (G): CA 45.168 45.168 44.520 0.647 N HA C CA CB H RESID 6 (I): 4.392 -0.111 -0.556 -1.139 0.231 ----- RESID 7 (D): -0.152 -0.018 -0.950 -0.760 0.884 ----- RESID 8 (I): -1.717 0.135 1.083 0.032 -1.324 ----- RESID 9 (K): 1.998 -0.158 -0.455 -1.786 -1.243 ----- RESID 10 (E): 2.888 0.253 0.656 -0.409 0.033 ----- RESID 11 (I): -0.115 0.102 -0.099 0.114 0.207 ----- RESID 12 (K): -0.551 -0.178 0.837 0.362 -0.390 ----- RESID 13 (L): -3.614 0.089 0.069 0.199 -0.175 ----- RESID 14 (S): 3.173 -0.211 -0.291 -0.533 -1.644 ----- RESID 15 (V): 2.016 -0.113 -0.112 0.306 0.254 ----- RESID 16 (K): -1.053 0.050 0.656 -0.443 1.105 ----- RESID 17 (I): 2.143 -0.143 -0.841 1.543 -1.571 ----- RESID 18 (A): 3.211 -0.139 1.423 0.244 -0.352 ----- RESID 19 (Q): ----- -0.204 ----- 0.483 -0.371 ----- RESID 20 (N): ----- -0.025 -0.324 -0.244 -0.426 ----- RESID 21 (D): -1.190 0.280 0.039 -0.059 -0.225 ----- RESID 22 (I): 1.959 -0.227 -0.479 1.304 -0.124 ----- RESID 23 (N): -2.108 -0.271 0.461 0.039 -0.975 ----- RESID 24 (Y): -2.215 0.073 0.200 -1.149 -0.469 ----- RESID 25 (K): 0.984 0.023 -0.247 0.038 -0.109 ----- RESID 26 (V): 3.281 -0.351 -0.544 1.458 0.211 ----- RESID 27 (K): -0.481 0.066 0.510 0.179 -0.428 ----- RESID 28 (H): 0.305 -0.426 -0.316 -1.684 -0.201 ----- RESID 29 (A): -2.149 -0.315 -0.365 0.257 1.078 ----- RESID 30 (L): -0.174 0.139 0.895 0.156 -0.245 ----- RESID 31 (E): 1.175 0.135 0.323 0.161 -0.149 ----- RESID 32 (F): -0.369 0.271 1.449 -3.161 -1.595 ----- RESID 33 (L): 1.285 0.269 1.622 0.587 -0.005 ----- RESID 34 (E): 4.133 0.050 0.045 0.286 0.184 ----- RESID 35 (Q): 0.374 -0.010 -0.633 0.487 0.050 ----- RESID 36 (G): 0.325 ----- 0.466 0.014 ----- ----- RESID 37 (K): 1.193 -0.336 -1.469 0.192 -2.085 ----- RESID 38 (H): -0.304 -0.062 0.738 -0.621 0.209 ----- RESID 39 (V): -0.888 0.426 -0.815 0.029 1.550 ----- RESID 40 (R): 0.774 0.286 0.737 -0.629 1.136 ----- RESID 41 (F): -1.227 -0.198 0.747 -0.213 1.893 ----- RESID 42 (R): -2.299 0.077 0.546 -0.157 -0.364 ----- RESID 43 (V): 2.877 -0.482 1.824 0.819 -2.894 ----- RESID 44 (F): -1.316 0.218 0.611 0.811 -1.739 ----- RESID 45 (L): -0.287 -0.056 -2.521 -0.506 0.188 ----- RESID 46 (K): ----- 0.035 ----- -3.322 1.145 ----- RESID 47 (G): ----- ----- ----- 1.972 ----- ----- RESID 48 (R): ----- 0.200 1.879 -0.148 -0.058 ----- RESID 49 (E): 1.558 -0.221 0.525 -0.557 -0.058 ----- RESID 50 (M): -2.364 -0.183 -1.044 -0.570 0.083 ----- RESID 51 (A): -3.179 0.175 0.027 -1.218 0.268 ----- RESID 52 (T): -1.826 0.227 1.563 -0.618 -0.311 ----- RESID 53 (P): ----- -0.166 0.189 1.056 -0.853 ----- RESID 54 (E): 2.004 0.003 0.650 0.295 -1.758 ----- RESID 55 (A): 3.779 0.233 1.682 -0.133 0.213 ----- RESID 56 (G): -1.360 ----- -2.048 -0.283 ----- ----- RESID 57 (V): 0.025 -0.404 -0.607 2.175 0.939 ----- RESID 58 (A): -3.749 0.066 1.140 -0.340 -0.594 ----- RESID 59 (L): -0.591 0.258 -0.567 -0.490 -0.368 ----- RESID 60 (L): -0.862 0.040 -0.377 -0.418 -0.946 ----- RESID 61 (E): 0.225 0.431 0.433 -0.880 -0.227 ----- RESID 62 (K): 1.425 0.021 0.342 0.034 -0.741 ----- RESID 63 (I): 0.500 -0.194 0.411 0.001 -0.452 ----- RESID 64 (W): -1.533 0.388 -0.886 -1.118 -0.480 ----- RESID 65 (T): -0.046 -0.436 0.374 1.706 0.683 ----- RESID 66 (M): -1.924 -0.212 -0.285 -0.171 0.083 ----- RESID 67 (I): -5.939 0.604 0.020 -1.959 2.353 ----- RESID 68 (E): 2.614 -0.685 -0.914 0.188 0.735 ----- RESID 69 (N): -2.397 0.111 -0.961 -0.683 -0.130 ----- RESID 70 (E): 1.082 -0.028 0.349 0.354 0.116 ----- RESID 71 (A): 0.980 0.128 -1.650 0.500 2.166 ----- RESID 72 (N): -4.172 0.095 -0.739 -0.213 0.835 ----- RESID 73 (R): -6.340 0.959 -0.506 -2.129 2.822 ----- RESID 74 (D): -2.786 0.048 0.258 -1.209 0.656 ----- RESID 75 (K): -2.032 -0.077 0.082 -0.318 0.810 ----- RESID 76 (E): -5.501 -0.325 -1.791 0.315 -1.314 ----- RESID 77 (P): ----- 0.001 -1.215 0.502 0.108 ----- RESID 78 (N): -1.919 0.102 -0.781 -0.268 -0.302 ----- RESID 79 (F): -0.521 0.107 -0.083 -1.340 -0.348 ----- RESID 80 (E): 1.942 -0.323 0.202 0.660 -0.044 ----- RESID 81 (G): 2.379 ----- -0.357 0.176 ----- ----- RESID 82 (R): 1.059 -0.118 -0.874 -0.428 -2.115 ----- RESID 83 (Y): -3.817 0.301 0.976 -0.235 0.639 ----- RESID 84 (V): -4.189 -0.145 0.005 -0.037 -0.470 ----- RESID 85 (N): 0.281 -0.170 1.864 1.365 1.596 ----- RESID 86 (M): -1.017 -0.217 -1.227 1.199 2.101 ----- RESID 87 (L): 5.994 0.201 0.288 0.606 -0.001 ----- RESID 88 (V): 1.987 0.515 -1.016 -0.774 0.761 ----- RESID 89 (T): -9.284 0.187 -0.256 -1.706 -0.638 ----- RESID 90 (P): ----- -0.134 -0.136 0.994 -0.291 ----- RESID 91 (K): 0.703 -0.140 -0.093 0.635 2.811 ----- RESID 92 (K): -0.036 0.220 -0.641 -2.170 0.232 ----- RESID 93 (A): 4.422 -0.020 0.935 0.026 0.788 ----- RESID 94 (E): -5.249 -0.105 1.432 0.495 -1.200 ----- RESID 95 (G): -1.931 ----- -0.671 0.647 ----- ----- DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 83 Average Difference: 0.302 +/- 2.665 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 91 Average Difference: -0.012 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 88 Average Difference: -0.014 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 91 Average Difference: 0.112 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.052 ppm Count: 86 Average Difference: 0.017 +/- 1.058 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 121.179 2.110 RESID 5 (V): HA 4.019 4.019 4.147 -0.128 RESID 5 (V): C 175.799 175.799 175.775 0.024 RESID 5 (V): CA 62.120 62.120 62.980 -0.860 RESID 5 (V): CB 32.757 32.757 32.265 0.492 RESID 6 (I): N 126.794 126.794 121.410 5.384 RESID 6 (I): HA 3.967 3.967 4.221 -0.254 RESID 6 (I): C 175.103 175.103 174.729 0.374 RESID 6 (I): CA 60.227 60.227 60.415 -0.188 RESID 6 (I): CB 38.565 38.565 39.517 -0.952 RESID 7 (D): N 127.797 127.797 127.206 0.591 RESID 7 (D): HA 4.544 4.544 4.515 0.029 RESID 7 (D): C 174.000 174.000 175.380 -1.380 RESID 7 (D): CA 53.591 53.591 54.342 -0.751 RESID 7 (D): CB 42.152 42.152 41.124 1.028 RESID 8 (I): N 122.764 122.764 125.339 -2.575 RESID 8 (I): HA 4.320 4.320 4.027 0.293 RESID 8 (I): C 176.337 176.337 175.666 0.671 RESID 8 (I): CA 60.176 60.176 60.612 -0.436 RESID 8 (I): CB 39.542 39.542 39.149 0.393 RESID 9 (K): N 127.990 127.990 126.930 1.060 RESID 9 (K): HA 4.322 4.322 4.319 0.003 RESID 9 (K): C 174.759 174.759 175.528 -0.769 RESID 9 (K): CA 52.315 52.315 53.903 -1.588 RESID 9 (K): CB 32.902 32.902 32.208 0.694 RESID 10 (E): N 123.021 123.021 124.329 -1.308 RESID 10 (E): HA 5.135 5.135 4.798 0.337 RESID 10 (E): C 176.215 176.215 175.714 0.501 RESID 10 (E): CA 54.902 54.902 55.411 -0.509 RESID 10 (E): CB 32.037 32.037 30.654 1.383 RESID 11 (I): N 126.526 126.526 127.288 -0.762 RESID 11 (I): HA 4.335 4.335 4.220 0.115 RESID 11 (I): C 174.334 174.334 174.444 -0.110 RESID 11 (I): CA 60.310 60.310 60.180 0.130 RESID 11 (I): CB 39.826 39.826 39.603 0.223 RESID 12 (K): N 128.164 128.164 128.655 -0.491 RESID 12 (K): HA 5.345 5.345 5.303 0.042 RESID 12 (K): C 176.378 176.378 175.338 1.040 RESID 12 (K): CA 55.940 55.940 55.691 0.249 RESID 12 (K): CB 34.056 34.056 34.320 -0.264 RESID 13 (L): N 121.881 121.881 124.028 -2.147 RESID 13 (L): HA 4.954 4.954 4.962 -0.008 RESID 13 (L): C 175.137 175.137 175.177 -0.040 RESID 13 (L): CA 53.974 53.974 53.275 0.699 RESID 13 (L): CB 46.284 46.284 46.221 0.063 RESID 14 (S): N 115.759 115.759 112.213 3.546 RESID 14 (S): HA 4.889 4.889 4.924 -0.035 RESID 14 (S): C 173.993 173.993 174.350 -0.357 RESID 14 (S): CA 56.052 56.052 56.739 -0.688 RESID 14 (S): CB 64.775 64.775 65.881 -1.106 RESID 15 (V): N 120.993 120.993 119.611 1.382 RESID 15 (V): HA 3.734 3.734 3.874 -0.140 RESID 15 (V): C 176.964 176.964 176.990 -0.026 RESID 15 (V): CA 65.427 65.427 64.855 0.573 RESID 15 (V): CB 31.785 31.785 31.840 -0.055 RESID 16 (K): N 118.897 118.897 120.247 -1.350 RESID 16 (K): HA 4.401 4.401 4.470 -0.069 RESID 16 (K): C 175.489 175.489 175.333 0.156 RESID 16 (K): CA 55.155 55.155 55.378 -0.223 RESID 16 (K): CB 30.929 30.929 31.361 -0.432 RESID 17 (I): N 122.247 122.247 120.157 2.090 RESID 17 (I): HA 4.185 4.185 4.376 -0.191 RESID 17 (I): C 173.426 173.426 174.617 -1.191 RESID 17 (I): CA 61.276 61.276 59.537 1.739 RESID 17 (I): CB 39.080 39.080 40.949 -1.869 RESID 18 (A): N 129.434 129.434 128.793 0.641 RESID 18 (A): HA 4.479 4.479 4.648 -0.169 RESID 18 (A): C 179.130 179.130 177.139 1.991 RESID 18 (A): CA 51.437 51.437 51.022 0.415 RESID 18 (A): CB 19.909 19.909 20.300 -0.391 RESID 19 (Q): HA 3.797 3.797 4.054 -0.257 RESID 19 (Q): CA 59.231 59.231 58.884 0.347 RESID 19 (Q): CB 28.175 28.175 28.438 -0.263 RESID 20 (N): HA 4.430 4.430 4.498 -0.068 RESID 20 (N): C 177.272 177.272 177.482 -0.210 RESID 20 (N): CA 56.184 56.184 56.681 -0.497 RESID 20 (N): CB 37.453 37.453 37.834 -0.381 RESID 21 (D): N 119.132 119.132 119.930 -0.798 RESID 21 (D): HA 4.798 4.798 4.553 0.245 RESID 21 (D): C 178.707 178.707 178.874 -0.167 RESID 21 (D): CA 56.886 56.886 57.665 -0.779 RESID 21 (D): CB 40.665 40.665 40.822 -0.157 RESID 22 (I): N 122.030 122.030 120.753 1.277 RESID 22 (I): HA 3.418 3.418 3.655 -0.236 RESID 22 (I): C 177.454 177.454 177.791 -0.337 RESID 22 (I): CA 66.726 66.726 65.628 1.098 RESID 22 (I): CB 37.566 37.566 37.874 -0.308 RESID 23 (N): N 116.728 116.728 118.087 -1.359 RESID 23 (N): HA 4.213 4.213 4.399 -0.186 RESID 23 (N): C 178.260 178.260 177.550 0.710 RESID 23 (N): CA 56.274 56.274 56.437 -0.163 RESID 23 (N): CB 37.208 37.208 38.504 -1.296 RESID 24 (Y): N 119.864 119.864 120.839 -0.975 RESID 24 (Y): HA 4.293 4.293 4.169 0.124 RESID 24 (Y): C 177.719 177.719 177.714 0.005 RESID 24 (Y): CA 61.048 61.048 61.877 -0.829 RESID 24 (Y): CB 38.283 38.283 38.790 -0.507 RESID 25 (K): N 119.730 119.730 119.598 0.132 RESID 25 (K): HA 4.111 4.111 4.137 -0.026 RESID 25 (K): C 179.152 179.152 179.181 -0.029 RESID 25 (K): CA 59.162 59.162 59.560 -0.398 RESID 25 (K): CB 32.294 32.294 32.774 -0.480 RESID 26 (V): N 119.387 119.387 119.394 -0.007 RESID 26 (V): HA 3.620 3.620 3.851 -0.231 RESID 26 (V): C 177.017 177.017 177.350 -0.333 RESID 26 (V): CA 67.661 67.661 66.734 0.927 RESID 26 (V): CB 31.550 31.550 31.334 0.216 RESID 27 (K): N 120.420 120.420 120.145 0.275 RESID 27 (K): HA 3.946 3.946 3.859 0.087 RESID 27 (K): C 179.458 179.458 178.177 1.281 RESID 27 (K): CA 59.878 59.878 59.631 0.247 RESID 27 (K): CB 31.848 31.848 32.271 -0.423 RESID 28 (H): N 118.160 118.160 117.523 0.637 RESID 28 (H): HA 4.187 4.187 4.642 -0.455 RESID 28 (H): C 177.085 177.085 177.436 -0.351 RESID 28 (H): CA 57.885 57.885 59.325 -1.440 RESID 28 (H): CB 29.756 29.756 29.685 0.071 RESID 29 (A): N 120.579 120.579 122.707 -2.128 RESID 29 (A): HA 3.998 3.998 4.172 -0.174 RESID 29 (A): C 179.299 179.299 179.593 -0.294 RESID 29 (A): CA 55.567 55.567 55.384 0.183 RESID 29 (A): CB 19.449 19.449 18.353 1.096 RESID 30 (L): N 117.262 117.262 118.207 -0.945 RESID 30 (L): HA 4.075 4.075 3.923 0.152 RESID 30 (L): C 180.017 180.017 179.177 0.840 RESID 30 (L): CA 58.232 58.232 57.947 0.284 RESID 30 (L): CB 41.326 41.326 41.600 -0.274 RESID 31 (E): N 120.625 120.625 119.898 0.727 RESID 31 (E): HA 4.068 4.068 3.881 0.187 RESID 31 (E): C 179.572 179.572 179.340 0.232 RESID 31 (E): CA 59.275 59.275 59.389 -0.114 RESID 31 (E): CB 28.975 28.975 29.245 -0.271 RESID 32 (F): N 118.245 118.245 118.443 -0.198 RESID 32 (F): HA 4.526 4.526 4.273 0.253 RESID 32 (F): C 179.123 179.123 177.813 1.310 RESID 32 (F): CA 58.697 58.697 61.839 -3.142 RESID 32 (F): CB 37.252 37.252 38.845 -1.593 RESID 33 (L): N 121.684 121.684 120.882 0.802 RESID 33 (L): HA 4.591 4.591 4.288 0.303 RESID 33 (L): C 181.655 181.655 180.096 1.559 RESID 33 (L): CA 58.172 58.172 57.564 0.608 RESID 33 (L): CB 41.692 41.692 41.621 0.071 RESID 34 (E): N 122.046 122.046 118.434 3.612 RESID 34 (E): HA 4.152 4.152 4.067 0.085 RESID 34 (E): C 178.237 178.237 178.573 -0.336 RESID 34 (E): CA 59.146 59.146 58.920 0.226 RESID 34 (E): CB 29.234 29.234 29.086 0.148 RESID 35 (Q): N 115.697 115.697 116.008 -0.311 RESID 35 (Q): HA 4.387 4.387 4.228 0.159 RESID 35 (Q): C 176.456 176.456 177.006 -0.550 RESID 35 (Q): CA 55.686 55.686 56.883 -1.196 RESID 35 (Q): CB 29.196 29.196 29.425 -0.229 RESID 36 (G): N 108.291 108.291 105.358 2.933 RESID 36 (G): C 174.673 174.673 174.009 0.664 RESID 36 (G): CA 45.527 45.527 44.957 0.570 RESID 37 (K): N 120.464 120.464 119.162 1.302 RESID 37 (K): HA 4.497 4.497 4.745 -0.248 RESID 37 (K): C 174.580 174.580 175.324 -0.744 RESID 37 (K): CA 55.089 55.089 53.375 1.714 RESID 37 (K): CB 32.745 32.745 35.647 -2.902 RESID 38 (H): N 116.878 116.878 118.762 -1.884 RESID 38 (H): HA 5.019 5.019 4.862 0.157 RESID 38 (H): C 175.268 175.268 174.802 0.466 RESID 38 (H): CA 54.150 54.150 56.593 -2.443 RESID 38 (H): CB 32.877 32.877 32.114 0.763 RESID 39 (V): N 119.782 119.782 121.703 -1.921 RESID 39 (V): HA 4.796 4.796 4.812 -0.016 RESID 39 (V): C 173.320 173.320 174.140 -0.820 RESID 39 (V): CA 60.766 60.766 60.589 0.177 RESID 39 (V): CB 35.433 35.433 33.953 1.480 RESID 40 (R): N 128.358 128.358 127.029 1.329 RESID 40 (R): HA 5.115 5.115 4.993 0.122 RESID 40 (R): C 175.659 175.659 174.993 0.666 RESID 40 (R): CA 53.822 53.822 53.970 -0.148 RESID 40 (R): CB 33.007 33.007 32.378 0.629 RESID 41 (F): N 126.396 126.396 127.278 -0.882 RESID 41 (F): HA 5.178 5.178 5.437 -0.259 RESID 41 (F): C 176.107 176.107 175.606 0.501 RESID 41 (F): CA 57.696 57.696 57.869 -0.173 RESID 41 (F): CB 42.046 42.046 40.004 2.042 RESID 42 (R): N 120.641 120.641 123.680 -3.039 RESID 42 (R): HA 5.539 5.539 5.378 0.161 RESID 42 (R): C 175.010 175.010 174.420 0.590 RESID 42 (R): CA 54.695 54.695 54.975 -0.280 RESID 42 (R): CB 34.374 34.374 34.100 0.274 RESID 43 (V): N 125.565 125.565 123.098 2.467 RESID 43 (V): HA 4.665 4.665 5.387 -0.722 RESID 43 (V): C 175.325 175.325 173.571 1.754 RESID 43 (V): CA 60.816 60.816 59.312 1.504 RESID 43 (V): CB 32.983 32.983 35.820 -2.837 RESID 44 (F): N 128.291 128.291 128.660 -0.369 RESID 44 (F): HA 4.618 4.618 4.887 -0.269 RESID 44 (F): C 174.477 174.477 174.666 -0.189 RESID 44 (F): CA 56.148 56.148 55.210 0.938 RESID 44 (F): CB 39.941 39.941 41.723 -1.782 RESID 45 (L): N 128.360 128.360 129.315 -0.955 RESID 45 (L): HA 4.391 4.391 4.183 0.208 RESID 45 (L): C 174.342 174.342 175.209 -0.867 RESID 45 (L): CA 53.586 53.586 53.920 -0.334 RESID 45 (L): CB 41.113 41.113 40.330 0.783 RESID 46 (K): HA 4.092 4.092 4.268 -0.176 RESID 46 (K): CA 55.079 55.079 56.216 -1.137 RESID 46 (K): CB 34.295 34.295 33.586 0.709 RESID 47 (G): CA 46.813 46.813 44.712 2.101 RESID 48 (R): HA 4.200 4.200 4.206 -0.006 RESID 48 (R): C 178.069 178.069 177.665 0.404 RESID 48 (R): CA 57.862 57.862 57.557 0.305 RESID 48 (R): CB 29.444 29.444 30.077 -0.633 RESID 49 (E): N 119.779 119.779 121.198 -1.419 RESID 49 (E): HA 4.053 4.053 4.044 0.009 RESID 49 (E): C 178.227 178.227 178.511 -0.284 RESID 49 (E): CA 57.436 57.436 58.960 -1.524 RESID 49 (E): CB 29.745 29.745 28.597 1.148 RESID 50 (M): N 116.370 116.370 118.404 -2.034 RESID 50 (M): HA 4.024 4.024 4.146 -0.122 RESID 50 (M): C 175.912 175.912 177.353 -1.441 RESID 50 (M): CA 56.664 56.664 56.862 -0.198 RESID 50 (M): CB 32.033 32.033 31.512 0.520 RESID 51 (A): N 118.880 118.880 119.789 -0.909 RESID 51 (A): HA 4.344 4.344 4.315 0.029 RESID 51 (A): C 177.746 177.746 177.158 0.588 RESID 51 (A): CA 52.391 52.391 52.943 -0.552 RESID 51 (A): CB 19.443 19.443 19.638 -0.195 RESID 52 (T): N 108.299 108.299 114.995 -6.696 RESID 52 (T): HA 4.869 4.869 4.578 0.291 RESID 52 (T): C 173.933 173.933 172.711 1.222 RESID 52 (T): CA 57.554 57.554 59.669 -2.115 RESID 52 (T): CB 69.479 69.479 69.701 -0.222 RESID 53 (P): HA 3.931 3.931 3.963 -0.032 RESID 53 (P): C 178.185 178.185 178.105 0.080 RESID 53 (P): CA 65.019 65.019 64.322 0.697 RESID 53 (P): CB 30.516 30.516 31.654 -1.138 RESID 54 (E): N 120.653 120.653 118.567 2.086 RESID 54 (E): HA 4.016 4.016 4.063 -0.047 RESID 54 (E): C 178.608 178.608 177.788 0.820 RESID 54 (E): CA 59.472 59.472 58.554 0.918 RESID 54 (E): CB 27.419 27.419 29.144 -1.725 RESID 55 (A): N 124.380 124.380 121.296 3.084 RESID 55 (A): HA 4.323 4.323 4.080 0.243 RESID 55 (A): C 181.502 181.502 179.694 1.808 RESID 55 (A): CA 54.780 54.780 55.215 -0.435 RESID 55 (A): CB 18.401 18.401 18.015 0.386 RESID 56 (G): N 105.673 105.673 106.534 -0.861 RESID 56 (G): C 174.278 174.278 176.167 -1.889 RESID 56 (G): CA 46.879 46.879 46.953 -0.074 RESID 57 (V): N 122.685 122.685 123.042 -0.357 RESID 57 (V): HA 3.322 3.322 3.607 -0.285 RESID 57 (V): C 177.134 177.134 177.716 -0.582 RESID 57 (V): CA 67.396 67.396 66.279 1.117 RESID 57 (V): CB 31.769 31.769 31.579 0.190 RESID 58 (A): N 119.580 119.580 122.454 -2.874 RESID 58 (A): HA 4.094 4.094 4.076 0.018 RESID 58 (A): C 180.788 180.788 179.696 1.092 RESID 58 (A): CA 55.053 55.053 55.280 -0.227 RESID 58 (A): CB 17.854 17.854 18.303 -0.449 RESID 59 (L): N 119.723 119.723 120.420 -0.697 RESID 59 (L): HA 4.258 4.258 4.035 0.223 RESID 59 (L): C 178.024 178.024 178.711 -0.687 RESID 59 (L): CA 57.710 57.710 57.993 -0.283 RESID 59 (L): CB 41.701 41.701 42.050 -0.349 RESID 60 (L): N 117.978 117.978 118.186 -0.208 RESID 60 (L): HA 3.857 3.857 3.812 0.045 RESID 60 (L): C 178.851 178.851 178.962 -0.111 RESID 60 (L): CA 57.644 57.644 57.979 -0.335 RESID 60 (L): CB 40.288 40.288 41.509 -1.221 RESID 61 (E): N 119.906 119.906 119.283 0.623 RESID 61 (E): HA 4.491 4.491 4.153 0.338 RESID 61 (E): C 179.519 179.519 178.517 1.002 RESID 61 (E): CA 58.742 58.742 59.077 -0.335 RESID 61 (E): CB 28.813 28.813 28.777 0.036 RESID 62 (K): N 122.015 122.015 120.614 1.401 RESID 62 (K): HA 4.128 4.128 4.086 0.042 RESID 62 (K): C 179.843 179.843 178.545 1.298 RESID 62 (K): CA 59.337 59.337 59.060 0.277 RESID 62 (K): CB 31.647 31.647 32.425 -0.778 RESID 63 (I): N 120.882 120.882 119.165 1.717 RESID 63 (I): HA 3.496 3.496 3.637 -0.141 RESID 63 (I): C 177.761 177.761 177.323 0.438 RESID 63 (I): CA 65.182 65.182 64.629 0.552 RESID 63 (I): CB 37.386 37.386 37.626 -0.240 RESID 64 (W): N 120.279 120.279 122.251 -1.972 RESID 64 (W): HA 4.484 4.484 4.102 0.382 RESID 64 (W): C 177.056 177.056 177.614 -0.558 RESID 64 (W): CA 59.094 59.094 60.082 -0.988 RESID 64 (W): CB 29.635 29.635 30.067 -0.432 RESID 65 (T): N 109.483 109.483 110.468 -0.985 RESID 65 (T): HA 3.744 3.744 3.639 0.105 RESID 65 (T): C 176.224 176.224 175.808 0.416 RESID 65 (T): CA 65.568 65.568 64.621 0.947 RESID 65 (T): CB 69.308 69.308 68.367 0.941 RESID 66 (M): N 117.791 117.791 118.685 -0.894 RESID 66 (M): HA 4.110 4.110 4.447 -0.337 RESID 66 (M): C 177.782 177.782 177.458 0.324 RESID 66 (M): CA 58.304 58.304 56.097 2.207 RESID 66 (M): CB 34.040 34.040 33.243 0.797 RESID 67 (I): N 109.871 109.871 111.966 -2.095 RESID 67 (I): HA 4.642 4.642 4.510 0.132 RESID 67 (I): C 176.713 176.713 176.100 0.613 RESID 67 (I): CA 61.174 61.174 60.893 0.281 RESID 67 (I): CB 39.813 39.813 38.381 1.432 RESID 68 (E): N 121.972 121.972 121.514 0.458 RESID 68 (E): HA 2.748 2.748 3.750 -1.002 RESID 68 (E): C 175.855 175.855 177.427 -1.572 RESID 68 (E): CA 58.291 58.291 58.223 0.068 RESID 68 (E): CB 28.492 28.492 27.311 1.181 RESID 69 (N): N 114.338 114.338 117.242 -2.904 RESID 69 (N): HA 4.580 4.580 4.405 0.175 RESID 69 (N): C 175.904 175.904 177.562 -1.658 RESID 69 (N): CA 54.597 54.597 56.279 -1.683 RESID 69 (N): CB 38.323 38.323 38.403 -0.080 RESID 70 (E): N 116.936 116.936 118.168 -1.232 RESID 70 (E): HA 4.548 4.548 4.590 -0.042 RESID 70 (E): C 174.941 174.941 174.763 0.178 RESID 70 (E): CA 55.983 55.983 55.710 0.273 RESID 70 (E): CB 31.348 31.348 31.634 -0.286 RESID 71 (A): N 122.966 122.966 122.080 0.886 RESID 71 (A): HA 5.246 5.246 5.290 -0.044 RESID 71 (A): C 173.907 173.907 175.479 -1.572 RESID 71 (A): CA 50.818 50.818 50.280 0.538 RESID 71 (A): CB 24.060 24.060 22.399 1.661 RESID 72 (N): N 115.820 115.820 119.440 -3.620 RESID 72 (N): HA 5.441 5.441 5.368 0.073 RESID 72 (N): C 174.137 174.137 174.737 -0.600 RESID 72 (N): CA 51.659 51.659 51.881 -0.222 RESID 72 (N): CB 42.186 42.186 41.181 1.005 RESID 73 (R): N 118.340 118.340 124.039 -5.699 RESID 73 (R): HA 4.778 4.778 3.794 0.984 RESID 73 (R): C 174.674 174.674 175.583 -0.909 RESID 73 (R): CA 54.869 54.869 56.447 -1.578 RESID 73 (R): CB 32.125 32.125 29.263 2.862 RESID 74 (D): N 124.007 124.007 126.595 -2.588 RESID 74 (D): HA 4.542 4.542 4.483 0.059 RESID 74 (D): C 175.935 175.935 176.614 -0.679 RESID 74 (D): CA 55.397 55.397 56.453 -1.056 RESID 74 (D): CB 42.220 42.220 41.748 0.472 RESID 75 (K): N 116.482 116.482 116.862 -0.380 RESID 75 (K): HA 4.445 4.445 4.523 -0.078 RESID 75 (K): C 175.135 175.135 174.385 0.750 RESID 75 (K): CA 54.785 54.785 55.363 -0.578 RESID 75 (K): CB 35.475 35.475 34.884 0.591 RESID 76 (E): N 120.126 120.126 123.469 -3.343 RESID 76 (E): HA 3.908 3.908 4.190 -0.282 RESID 76 (E): C 173.204 173.204 175.298 -2.094 RESID 76 (E): CA 55.524 55.524 55.346 0.178 RESID 76 (E): CB 27.511 27.511 28.892 -1.381 RESID 77 (P): HA 4.777 4.777 4.611 0.166 RESID 77 (P): C 174.933 174.933 176.096 -1.163 RESID 77 (P): CA 63.422 63.422 63.051 0.371 RESID 77 (P): CB 32.391 32.391 32.243 0.148 RESID 78 (N): N 119.292 119.292 121.062 -1.770 RESID 78 (N): HA 5.093 5.093 5.021 0.072 RESID 78 (N): C 172.876 172.876 173.838 -0.962 RESID 78 (N): CA 51.928 51.928 51.959 -0.031 RESID 78 (N): CB 42.017 42.017 42.039 -0.022 RESID 79 (F): N 125.023 125.023 126.965 -1.942 RESID 79 (F): HA 5.423 5.423 5.068 0.355 RESID 79 (F): C 174.552 174.552 174.602 -0.050 RESID 79 (F): CA 55.210 55.210 56.966 -1.756 RESID 79 (F): CB 40.109 40.109 39.880 0.229 RESID 80 (E): N 128.920 128.920 126.335 2.585 RESID 80 (E): HA 4.208 4.208 4.527 -0.319 RESID 80 (E): C 175.538 175.538 176.024 -0.486 RESID 80 (E): CA 55.724 55.724 54.850 0.874 RESID 80 (E): CB 32.135 32.135 32.249 -0.114 RESID 81 (G): N 116.695 116.695 113.509 3.186 RESID 81 (G): C 173.950 173.950 174.574 -0.624 RESID 81 (G): CA 46.967 46.967 46.930 0.037 RESID 82 (R): N 124.481 124.481 122.911 1.570 RESID 82 (R): HA 4.539 4.539 4.423 0.116 RESID 82 (R): C 173.437 173.437 174.590 -1.153 RESID 82 (R): CA 55.156 55.156 55.363 -0.207 RESID 82 (R): CB 30.255 30.255 32.318 -2.063 RESID 83 (Y): N 114.539 114.539 118.432 -3.893 RESID 83 (Y): HA 5.948 5.948 5.539 0.409 RESID 83 (Y): C 175.909 175.909 174.397 1.512 RESID 83 (Y): CA 56.057 56.057 56.465 -0.408 RESID 83 (Y): CB 42.999 42.999 42.190 0.809 RESID 84 (V): N 118.812 118.812 122.470 -3.658 RESID 84 (V): HA 4.867 4.867 4.853 0.014 RESID 84 (V): C 174.982 174.982 175.397 -0.415 RESID 84 (V): CA 61.235 61.235 61.064 0.171 RESID 84 (V): CB 32.491 32.491 31.866 0.625 RESID 85 (N): N 124.630 124.630 126.426 -1.796 RESID 85 (N): HA 6.004 6.004 6.101 -0.097 RESID 85 (N): C 175.392 175.392 173.764 1.628 RESID 85 (N): CA 52.596 52.596 52.144 0.452 RESID 85 (N): CB 44.206 44.206 42.963 1.243 RESID 86 (M): N 118.969 118.969 121.915 -2.946 RESID 86 (M): HA 4.640 4.640 4.883 -0.243 RESID 86 (M): C 172.378 172.378 173.478 -1.100 RESID 86 (M): CA 56.158 56.158 55.166 0.992 RESID 86 (M): CB 39.138 39.138 36.644 2.494 RESID 87 (L): N 131.886 131.886 127.335 4.551 RESID 87 (L): HA 5.381 5.381 5.325 0.056 RESID 87 (L): C 176.003 176.003 175.604 0.399 RESID 87 (L): CA 54.130 54.130 53.608 0.522 RESID 87 (L): CB 44.473 44.473 44.312 0.161 RESID 88 (V): N 121.165 121.165 119.323 1.842 RESID 88 (V): HA 5.510 5.510 4.948 0.562 RESID 88 (V): C 173.666 173.666 174.793 -1.127 RESID 88 (V): CA 58.600 58.600 60.155 -1.555 RESID 88 (V): CB 34.793 34.793 34.463 0.330 RESID 89 (T): N 111.786 111.786 121.833 -10.047 RESID 89 (T): HA 4.720 4.720 4.694 0.026 RESID 89 (T): C 171.898 171.898 172.562 -0.664 RESID 89 (T): CA 57.985 57.985 59.690 -1.705 RESID 89 (T): CB 69.113 69.113 69.876 -0.763 RESID 90 (P): HA 4.583 4.583 4.629 -0.046 RESID 90 (P): C 177.403 177.403 176.726 0.677 RESID 90 (P): CA 63.531 63.531 62.976 0.555 RESID 90 (P): CB 32.043 32.043 31.968 0.075 RESID 91 (K): N 123.696 123.696 124.633 -0.937 RESID 91 (K): HA 4.111 4.111 4.066 0.045 RESID 91 (K): C 176.568 176.568 177.784 -1.216 RESID 91 (K): CA 57.208 57.208 59.007 -1.798 RESID 91 (K): CB 33.183 33.183 32.590 0.593 RESID 92 (K): N 122.054 122.054 116.911 5.143 RESID 92 (K): HA 4.316 4.316 4.401 -0.085 RESID 92 (K): C 175.956 175.956 176.749 -0.793 RESID 92 (K): CA 55.942 55.942 56.795 -0.853 RESID 92 (K): CB 33.000 33.000 33.629 -0.629 RESID 93 (A): N 126.278 126.278 120.772 5.506 RESID 93 (A): HA 4.341 4.341 3.976 0.365 RESID 93 (A): C 177.592 177.592 176.872 0.720 RESID 93 (A): CA 52.279 52.279 53.716 -1.437 RESID 93 (A): CB 19.332 19.332 17.721 1.611 RESID 94 (E): N 120.522 120.522 122.765 -2.243 RESID 94 (E): HA 4.284 4.284 4.624 -0.340 RESID 94 (E): C 177.041 177.041 176.231 0.810 RESID 94 (E): CA 56.606 56.606 55.351 1.255 RESID 94 (E): CB 30.353 30.353 32.532 -2.179 RESID 95 (G): N 109.755 109.755 112.122 -2.367 RESID 95 (G): C 173.939 173.939 174.872 -0.933 RESID 95 (G): CA 45.168 45.168 45.606 -0.438 N HA C CA CB H RESID 6 (I): 5.384 -0.254 0.374 -0.188 -0.952 ----- RESID 7 (D): 0.591 0.029 -1.380 -0.751 1.028 ----- RESID 8 (I): -2.575 0.293 0.671 -0.436 0.393 ----- RESID 9 (K): 1.060 0.003 -0.769 -1.588 0.694 ----- RESID 10 (E): -1.308 0.337 0.501 -0.509 1.383 ----- RESID 11 (I): -0.762 0.115 -0.110 0.130 0.223 ----- RESID 12 (K): -0.491 0.042 1.040 0.249 -0.264 ----- RESID 13 (L): -2.147 -0.008 -0.040 0.699 0.063 ----- RESID 14 (S): 3.546 -0.035 -0.357 -0.688 -1.106 ----- RESID 15 (V): 1.382 -0.140 -0.026 0.573 -0.055 ----- RESID 16 (K): -1.350 -0.069 0.156 -0.223 -0.432 ----- RESID 17 (I): 2.090 -0.191 -1.191 1.739 -1.869 ----- RESID 18 (A): 0.641 -0.169 1.991 0.415 -0.391 ----- RESID 19 (Q): ----- -0.257 ----- 0.347 -0.263 ----- RESID 20 (N): ----- -0.068 -0.210 -0.497 -0.381 ----- RESID 21 (D): -0.798 0.245 -0.167 -0.779 -0.157 ----- RESID 22 (I): 1.277 -0.236 -0.337 1.098 -0.308 ----- RESID 23 (N): -1.359 -0.186 0.710 -0.163 -1.296 ----- RESID 24 (Y): -0.975 0.124 0.005 -0.829 -0.507 ----- RESID 25 (K): 0.132 -0.026 -0.029 -0.398 -0.480 ----- RESID 26 (V): -0.007 -0.231 -0.333 0.927 0.216 ----- RESID 27 (K): 0.275 0.087 1.281 0.247 -0.423 ----- RESID 28 (H): 0.637 -0.455 -0.351 -1.440 0.071 ----- RESID 29 (A): -2.128 -0.174 -0.294 0.183 1.096 ----- RESID 30 (L): -0.945 0.152 0.840 0.284 -0.274 ----- RESID 31 (E): 0.727 0.187 0.232 -0.114 -0.271 ----- RESID 32 (F): -0.198 0.253 1.310 -3.142 -1.593 ----- RESID 33 (L): 0.802 0.303 1.559 0.608 0.071 ----- RESID 34 (E): 3.612 0.085 -0.336 0.226 0.148 ----- RESID 35 (Q): -0.311 0.159 -0.550 -1.196 -0.229 ----- RESID 36 (G): 2.933 ----- 0.664 0.570 ----- ----- RESID 37 (K): 1.302 -0.248 -0.744 1.714 -2.902 ----- RESID 38 (H): -1.884 0.157 0.466 -2.443 0.763 ----- RESID 39 (V): -1.921 -0.016 -0.820 0.177 1.480 ----- RESID 40 (R): 1.329 0.122 0.666 -0.148 0.629 ----- RESID 41 (F): -0.882 -0.259 0.501 -0.173 2.042 ----- RESID 42 (R): -3.039 0.161 0.590 -0.280 0.274 ----- RESID 43 (V): 2.467 -0.722 1.754 1.504 -2.837 ----- RESID 44 (F): -0.369 -0.269 -0.189 0.938 -1.782 ----- RESID 45 (L): -0.955 0.208 -0.867 -0.334 0.783 ----- RESID 46 (K): ----- -0.176 ----- -1.137 0.709 ----- RESID 47 (G): ----- ----- ----- 2.101 ----- ----- RESID 48 (R): ----- -0.006 0.404 0.305 -0.633 ----- RESID 49 (E): -1.419 0.009 -0.284 -1.524 1.148 ----- RESID 50 (M): -2.034 -0.122 -1.441 -0.198 0.520 ----- RESID 51 (A): -0.909 0.029 0.588 -0.552 -0.195 ----- RESID 52 (T): -6.696 0.291 1.222 -2.115 -0.222 ----- RESID 53 (P): ----- -0.032 0.080 0.697 -1.138 ----- RESID 54 (E): 2.086 -0.047 0.820 0.918 -1.725 ----- RESID 55 (A): 3.084 0.243 1.808 -0.435 0.386 ----- RESID 56 (G): -0.861 ----- -1.889 -0.074 ----- ----- RESID 57 (V): -0.357 -0.285 -0.582 1.117 0.190 ----- RESID 58 (A): -2.874 0.018 1.092 -0.227 -0.449 ----- RESID 59 (L): -0.697 0.223 -0.687 -0.283 -0.349 ----- RESID 60 (L): -0.208 0.045 -0.111 -0.335 -1.221 ----- RESID 61 (E): 0.623 0.338 1.002 -0.335 0.036 ----- RESID 62 (K): 1.401 0.042 1.298 0.277 -0.778 ----- RESID 63 (I): 1.717 -0.141 0.438 0.552 -0.240 ----- RESID 64 (W): -1.972 0.382 -0.558 -0.988 -0.432 ----- RESID 65 (T): -0.985 0.105 0.416 0.947 0.941 ----- RESID 66 (M): -0.894 -0.337 0.324 2.207 0.797 ----- RESID 67 (I): -2.095 0.132 0.613 0.281 1.432 ----- RESID 68 (E): 0.458 -1.002 -1.572 0.068 1.181 ----- RESID 69 (N): -2.904 0.175 -1.658 -1.683 -0.080 ----- RESID 70 (E): -1.232 -0.042 0.178 0.273 -0.286 ----- RESID 71 (A): 0.886 -0.044 -1.572 0.538 1.661 ----- RESID 72 (N): -3.620 0.073 -0.600 -0.222 1.005 ----- RESID 73 (R): -5.699 0.984 -0.909 -1.578 2.862 ----- RESID 74 (D): -2.588 0.059 -0.679 -1.056 0.472 ----- RESID 75 (K): -0.380 -0.078 0.750 -0.578 0.591 ----- RESID 76 (E): -3.343 -0.282 -2.094 0.178 -1.381 ----- RESID 77 (P): ----- 0.166 -1.163 0.371 0.148 ----- RESID 78 (N): -1.770 0.072 -0.962 -0.031 -0.022 ----- RESID 79 (F): -1.942 0.355 -0.050 -1.756 0.229 ----- RESID 80 (E): 2.585 -0.319 -0.486 0.874 -0.114 ----- RESID 81 (G): 3.186 ----- -0.624 0.037 ----- ----- RESID 82 (R): 1.570 0.116 -1.153 -0.207 -2.063 ----- RESID 83 (Y): -3.893 0.409 1.512 -0.408 0.809 ----- RESID 84 (V): -3.658 0.014 -0.415 0.171 0.625 ----- RESID 85 (N): -1.796 -0.097 1.628 0.452 1.243 ----- RESID 86 (M): -2.946 -0.243 -1.100 0.992 2.494 ----- RESID 87 (L): 4.551 0.056 0.399 0.522 0.161 ----- RESID 88 (V): 1.842 0.562 -1.127 -1.555 0.330 ----- RESID 89 (T): -10.047 0.026 -0.664 -1.705 -0.763 ----- RESID 90 (P): ----- -0.046 0.677 0.555 0.075 ----- RESID 91 (K): -0.937 0.045 -1.216 -1.798 0.593 ----- RESID 92 (K): 5.143 -0.085 -0.793 -0.853 -0.629 ----- RESID 93 (A): 5.506 0.365 0.720 -1.437 1.611 ----- RESID 94 (E): -2.243 -0.340 0.810 1.255 -2.179 ----- RESID 95 (G): -2.367 ----- -0.933 -0.438 ----- ----- DATA CS_STAT_INFO N RMS: 2.590 ppm Count: 83 Average Difference: 0.372 +/- 2.579 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 91 Average Difference: -0.025 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.915 ppm Count: 88 Average Difference: 0.026 +/- 0.920 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 91 Average Difference: 0.136 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 86 Average Difference: -0.005 +/- 1.060 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 121.002 2.287 RESID 5 (V): HA 4.019 4.019 4.297 -0.278 RESID 5 (V): C 175.799 175.799 174.868 0.931 RESID 5 (V): CA 62.120 62.120 62.341 -0.221 RESID 5 (V): CB 32.757 32.757 32.589 0.168 RESID 6 (I): N 126.794 126.794 123.491 3.303 RESID 6 (I): HA 3.967 3.967 3.996 -0.029 RESID 6 (I): C 175.103 175.103 174.418 0.685 RESID 6 (I): CA 60.227 60.227 61.222 -0.995 RESID 6 (I): CB 38.565 38.565 37.299 1.266 RESID 7 (D): N 127.797 127.797 129.684 -1.887 RESID 7 (D): HA 4.544 4.544 4.666 -0.122 RESID 7 (D): C 174.000 174.000 175.275 -1.275 RESID 7 (D): CA 53.591 53.591 54.635 -1.044 RESID 7 (D): CB 42.152 42.152 41.184 0.968 RESID 8 (I): N 122.764 122.764 124.750 -1.986 RESID 8 (I): HA 4.320 4.320 4.202 0.118 RESID 8 (I): C 176.337 176.337 175.670 0.667 RESID 8 (I): CA 60.176 60.176 60.873 -0.697 RESID 8 (I): CB 39.542 39.542 38.363 1.179 RESID 9 (K): N 127.990 127.990 128.464 -0.474 RESID 9 (K): HA 4.322 4.322 4.307 0.015 RESID 9 (K): C 174.759 174.759 175.367 -0.608 RESID 9 (K): CA 52.315 52.315 53.992 -1.677 RESID 9 (K): CB 32.902 32.902 32.313 0.589 RESID 10 (E): N 123.021 123.021 124.779 -1.758 RESID 10 (E): HA 5.135 5.135 4.870 0.265 RESID 10 (E): C 176.215 176.215 175.880 0.335 RESID 10 (E): CA 54.902 54.902 55.239 -0.337 RESID 10 (E): CB 32.037 32.037 30.558 1.479 RESID 11 (I): N 126.526 126.526 127.552 -1.026 RESID 11 (I): HA 4.335 4.335 4.153 0.182 RESID 11 (I): C 174.334 174.334 174.647 -0.313 RESID 11 (I): CA 60.310 60.310 60.589 -0.279 RESID 11 (I): CB 39.826 39.826 38.751 1.075 RESID 12 (K): N 128.164 128.164 129.925 -1.761 RESID 12 (K): HA 5.345 5.345 5.509 -0.164 RESID 12 (K): C 176.378 176.378 175.579 0.799 RESID 12 (K): CA 55.940 55.940 55.658 0.282 RESID 12 (K): CB 34.056 34.056 33.711 0.345 RESID 13 (L): N 121.881 121.881 126.309 -4.428 RESID 13 (L): HA 4.954 4.954 4.882 0.072 RESID 13 (L): C 175.137 175.137 174.921 0.216 RESID 13 (L): CA 53.974 53.974 53.540 0.434 RESID 13 (L): CB 46.284 46.284 45.968 0.317 RESID 14 (S): N 115.759 115.759 112.396 3.363 RESID 14 (S): HA 4.889 4.889 5.137 -0.248 RESID 14 (S): C 173.993 173.993 174.882 -0.889 RESID 14 (S): CA 56.052 56.052 56.924 -0.872 RESID 14 (S): CB 64.775 64.775 65.840 -1.065 RESID 15 (V): N 120.993 120.993 122.282 -1.289 RESID 15 (V): HA 3.734 3.734 3.807 -0.073 RESID 15 (V): C 176.964 176.964 177.327 -0.363 RESID 15 (V): CA 65.427 65.427 66.250 -0.823 RESID 15 (V): CB 31.785 31.785 31.868 -0.083 RESID 16 (K): N 118.897 118.897 119.131 -0.234 RESID 16 (K): HA 4.401 4.401 4.240 0.161 RESID 16 (K): C 175.489 175.489 175.396 0.093 RESID 16 (K): CA 55.155 55.155 56.164 -1.009 RESID 16 (K): CB 30.929 30.929 30.174 0.755 RESID 17 (I): N 122.247 122.247 119.338 2.909 RESID 17 (I): HA 4.185 4.185 4.290 -0.104 RESID 17 (I): C 173.426 173.426 174.991 -1.565 RESID 17 (I): CA 61.276 61.276 59.879 1.397 RESID 17 (I): CB 39.080 39.080 39.868 -0.788 RESID 18 (A): N 129.434 129.434 126.617 2.817 RESID 18 (A): HA 4.479 4.479 4.547 -0.068 RESID 18 (A): C 179.130 179.130 177.773 1.357 RESID 18 (A): CA 51.437 51.437 51.384 0.053 RESID 18 (A): CB 19.909 19.909 20.119 -0.210 RESID 19 (Q): HA 3.797 3.797 4.003 -0.206 RESID 19 (Q): CA 59.231 59.231 58.869 0.362 RESID 19 (Q): CB 28.175 28.175 28.589 -0.414 RESID 20 (N): HA 4.430 4.430 4.485 -0.055 RESID 20 (N): C 177.272 177.272 177.506 -0.234 RESID 20 (N): CA 56.184 56.184 56.030 0.154 RESID 20 (N): CB 37.453 37.453 37.291 0.161 RESID 21 (D): N 119.132 119.132 120.285 -1.153 RESID 21 (D): HA 4.798 4.798 4.515 0.283 RESID 21 (D): C 178.707 178.707 178.286 0.421 RESID 21 (D): CA 56.886 56.886 56.847 0.039 RESID 21 (D): CB 40.665 40.665 40.908 -0.243 RESID 22 (I): N 122.030 122.030 119.738 2.292 RESID 22 (I): HA 3.418 3.418 3.623 -0.205 RESID 22 (I): C 177.454 177.454 177.811 -0.357 RESID 22 (I): CA 66.726 66.726 65.421 1.305 RESID 22 (I): CB 37.566 37.566 37.609 -0.043 RESID 23 (N): N 116.728 116.728 118.749 -2.021 RESID 23 (N): HA 4.213 4.213 4.432 -0.219 RESID 23 (N): C 178.260 178.260 177.872 0.388 RESID 23 (N): CA 56.274 56.274 56.984 -0.710 RESID 23 (N): CB 37.208 37.208 38.666 -1.458 RESID 24 (Y): N 119.864 119.864 121.943 -2.079 RESID 24 (Y): HA 4.293 4.293 4.215 0.078 RESID 24 (Y): C 177.719 177.719 177.309 0.410 RESID 24 (Y): CA 61.048 61.048 62.066 -1.018 RESID 24 (Y): CB 38.283 38.283 38.579 -0.296 RESID 25 (K): N 119.730 119.730 118.609 1.121 RESID 25 (K): HA 4.111 4.111 3.955 0.156 RESID 25 (K): C 179.152 179.152 179.350 -0.198 RESID 25 (K): CA 59.162 59.162 59.070 0.092 RESID 25 (K): CB 32.294 32.294 32.097 0.197 RESID 26 (V): N 119.387 119.387 116.731 2.656 RESID 26 (V): HA 3.620 3.620 3.955 -0.335 RESID 26 (V): C 177.017 177.017 177.801 -0.784 RESID 26 (V): CA 67.661 67.661 66.192 1.469 RESID 26 (V): CB 31.550 31.550 30.697 0.853 RESID 27 (K): N 120.420 120.420 120.591 -0.171 RESID 27 (K): HA 3.946 3.946 3.916 0.030 RESID 27 (K): C 179.458 179.458 178.916 0.542 RESID 27 (K): CA 59.878 59.878 59.586 0.292 RESID 27 (K): CB 31.848 31.848 32.432 -0.584 RESID 28 (H): N 118.160 118.160 117.461 0.699 RESID 28 (H): HA 4.187 4.187 4.236 -0.049 RESID 28 (H): C 177.085 177.085 176.816 0.269 RESID 28 (H): CA 57.885 57.885 58.824 -0.939 RESID 28 (H): CB 29.756 29.756 29.936 -0.180 RESID 29 (A): N 120.579 120.579 122.496 -1.917 RESID 29 (A): HA 3.998 3.998 4.437 -0.439 RESID 29 (A): C 179.299 179.299 179.590 -0.291 RESID 29 (A): CA 55.567 55.567 55.106 0.461 RESID 29 (A): CB 19.449 19.449 18.408 1.041 RESID 30 (L): N 117.262 117.262 117.812 -0.550 RESID 30 (L): HA 4.075 4.075 3.996 0.079 RESID 30 (L): C 180.017 180.017 178.892 1.125 RESID 30 (L): CA 58.232 58.232 57.656 0.576 RESID 30 (L): CB 41.326 41.326 41.370 -0.044 RESID 31 (E): N 120.625 120.625 119.029 1.596 RESID 31 (E): HA 4.068 4.068 4.181 -0.113 RESID 31 (E): C 179.572 179.572 179.242 0.330 RESID 31 (E): CA 59.275 59.275 59.017 0.258 RESID 31 (E): CB 28.975 28.975 28.614 0.361 RESID 32 (F): N 118.245 118.245 118.201 0.044 RESID 32 (F): HA 4.526 4.526 4.265 0.261 RESID 32 (F): C 179.123 179.123 177.900 1.223 RESID 32 (F): CA 58.697 58.697 61.110 -2.413 RESID 32 (F): CB 37.252 37.252 38.523 -1.271 RESID 33 (L): N 121.684 121.684 121.157 0.527 RESID 33 (L): HA 4.591 4.591 4.338 0.253 RESID 33 (L): C 181.655 181.655 179.858 1.797 RESID 33 (L): CA 58.172 58.172 58.054 0.117 RESID 33 (L): CB 41.692 41.692 41.530 0.162 RESID 34 (E): N 122.046 122.046 118.704 3.342 RESID 34 (E): HA 4.152 4.152 4.100 0.052 RESID 34 (E): C 178.237 178.237 178.483 -0.246 RESID 34 (E): CA 59.146 59.146 58.861 0.285 RESID 34 (E): CB 29.234 29.234 29.304 -0.070 RESID 35 (Q): N 115.697 115.697 115.773 -0.076 RESID 35 (Q): HA 4.387 4.387 4.340 0.047 RESID 35 (Q): C 176.456 176.456 176.640 -0.184 RESID 35 (Q): CA 55.686 55.686 55.764 -0.078 RESID 35 (Q): CB 29.196 29.196 29.305 -0.109 RESID 36 (G): N 108.291 108.291 106.837 1.454 RESID 36 (G): C 174.673 174.673 174.575 0.098 RESID 36 (G): CA 45.527 45.527 45.280 0.247 RESID 37 (K): N 120.464 120.464 119.609 0.855 RESID 37 (K): HA 4.497 4.497 4.748 -0.251 RESID 37 (K): C 174.580 174.580 176.212 -1.632 RESID 37 (K): CA 55.089 55.089 54.527 0.562 RESID 37 (K): CB 32.745 32.745 34.274 -1.529 RESID 38 (H): N 116.878 116.878 117.512 -0.634 RESID 38 (H): HA 5.019 5.019 4.890 0.129 RESID 38 (H): C 175.268 175.268 174.047 1.221 RESID 38 (H): CA 54.150 54.150 54.861 -0.711 RESID 38 (H): CB 32.877 32.877 33.061 -0.184 RESID 39 (V): N 119.782 119.782 120.552 -0.770 RESID 39 (V): HA 4.796 4.796 4.862 -0.066 RESID 39 (V): C 173.320 173.320 174.170 -0.850 RESID 39 (V): CA 60.766 60.766 60.396 0.370 RESID 39 (V): CB 35.433 35.433 33.967 1.466 RESID 40 (R): N 128.358 128.358 127.419 0.939 RESID 40 (R): HA 5.115 5.115 5.004 0.111 RESID 40 (R): C 175.659 175.659 174.979 0.680 RESID 40 (R): CA 53.822 53.822 53.891 -0.069 RESID 40 (R): CB 33.007 33.007 32.306 0.702 RESID 41 (F): N 126.396 126.396 127.542 -1.146 RESID 41 (F): HA 5.178 5.178 5.158 0.020 RESID 41 (F): C 176.107 176.107 175.282 0.825 RESID 41 (F): CA 57.696 57.696 57.970 -0.274 RESID 41 (F): CB 42.046 42.046 39.744 2.302 RESID 42 (R): N 120.641 120.641 123.409 -2.768 RESID 42 (R): HA 5.539 5.539 5.525 0.014 RESID 42 (R): C 175.010 175.010 174.616 0.394 RESID 42 (R): CA 54.695 54.695 54.883 -0.188 RESID 42 (R): CB 34.374 34.374 33.964 0.410 RESID 43 (V): N 125.565 125.565 123.472 2.093 RESID 43 (V): HA 4.665 4.665 5.315 -0.650 RESID 43 (V): C 175.325 175.325 173.651 1.674 RESID 43 (V): CA 60.816 60.816 59.945 0.871 RESID 43 (V): CB 32.983 32.983 36.148 -3.165 RESID 44 (F): N 128.291 128.291 129.809 -1.518 RESID 44 (F): HA 4.618 4.618 4.661 -0.043 RESID 44 (F): C 174.477 174.477 174.018 0.459 RESID 44 (F): CA 56.148 56.148 55.444 0.704 RESID 44 (F): CB 39.941 39.941 41.776 -1.835 RESID 45 (L): N 128.360 128.360 128.733 -0.373 RESID 45 (L): HA 4.391 4.391 4.207 0.184 RESID 45 (L): C 174.342 174.342 175.708 -1.366 RESID 45 (L): CA 53.586 53.586 54.304 -0.718 RESID 45 (L): CB 41.113 41.113 41.455 -0.342 RESID 46 (K): HA 4.092 4.092 4.319 -0.227 RESID 46 (K): CA 55.079 55.079 55.769 -0.690 RESID 46 (K): CB 34.295 34.295 33.627 0.668 RESID 47 (G): CA 46.813 46.813 45.361 1.452 RESID 48 (R): HA 4.200 4.200 4.141 0.059 RESID 48 (R): C 178.069 178.069 177.702 0.367 RESID 48 (R): CA 57.862 57.862 57.999 -0.137 RESID 48 (R): CB 29.444 29.444 29.732 -0.288 RESID 49 (E): N 119.779 119.779 120.387 -0.608 RESID 49 (E): HA 4.053 4.053 4.027 0.026 RESID 49 (E): C 178.227 178.227 178.044 0.183 RESID 49 (E): CA 57.436 57.436 58.410 -0.974 RESID 49 (E): CB 29.745 29.745 29.045 0.700 RESID 50 (M): N 116.370 116.370 117.256 -0.886 RESID 50 (M): HA 4.024 4.024 4.076 -0.052 RESID 50 (M): C 175.912 175.912 177.517 -1.605 RESID 50 (M): CA 56.664 56.664 57.952 -1.288 RESID 50 (M): CB 32.033 32.033 32.519 -0.486 RESID 51 (A): N 118.880 118.880 119.457 -0.577 RESID 51 (A): HA 4.344 4.344 4.225 0.119 RESID 51 (A): C 177.746 177.746 177.420 0.326 RESID 51 (A): CA 52.391 52.391 52.989 -0.598 RESID 51 (A): CB 19.443 19.443 19.402 0.041 RESID 52 (T): N 108.299 108.299 109.679 -1.380 RESID 52 (T): HA 4.869 4.869 4.695 0.174 RESID 52 (T): C 173.933 173.933 172.676 1.257 RESID 52 (T): CA 57.554 57.554 58.295 -0.741 RESID 52 (T): CB 69.479 69.479 70.005 -0.527 RESID 53 (P): HA 3.931 3.931 3.843 0.088 RESID 53 (P): C 178.185 178.185 178.253 -0.068 RESID 53 (P): CA 65.019 65.019 64.168 0.851 RESID 53 (P): CB 30.516 30.516 31.427 -0.911 RESID 54 (E): N 120.653 120.653 118.070 2.583 RESID 54 (E): HA 4.016 4.016 4.010 0.006 RESID 54 (E): C 178.608 178.608 178.276 0.332 RESID 54 (E): CA 59.472 59.472 59.194 0.279 RESID 54 (E): CB 27.419 27.419 28.980 -1.561 RESID 55 (A): N 124.380 124.380 121.686 2.694 RESID 55 (A): HA 4.323 4.323 4.095 0.228 RESID 55 (A): C 181.502 181.502 179.703 1.799 RESID 55 (A): CA 54.780 54.780 55.153 -0.373 RESID 55 (A): CB 18.401 18.401 18.093 0.308 RESID 56 (G): N 105.673 105.673 106.698 -1.025 RESID 56 (G): C 174.278 174.278 176.281 -2.003 RESID 56 (G): CA 46.879 46.879 47.013 -0.134 RESID 57 (V): N 122.685 122.685 123.124 -0.439 RESID 57 (V): HA 3.322 3.322 3.673 -0.351 RESID 57 (V): C 177.134 177.134 177.466 -0.332 RESID 57 (V): CA 67.396 67.396 66.423 0.973 RESID 57 (V): CB 31.769 31.769 31.403 0.366 RESID 58 (A): N 119.580 119.580 122.308 -2.728 RESID 58 (A): HA 4.094 4.094 4.060 0.034 RESID 58 (A): C 180.788 180.788 179.714 1.074 RESID 58 (A): CA 55.053 55.053 55.295 -0.242 RESID 58 (A): CB 17.854 17.854 18.175 -0.321 RESID 59 (L): N 119.723 119.723 120.280 -0.557 RESID 59 (L): HA 4.258 4.258 4.006 0.252 RESID 59 (L): C 178.024 178.024 178.594 -0.570 RESID 59 (L): CA 57.710 57.710 58.113 -0.403 RESID 59 (L): CB 41.701 41.701 42.089 -0.388 RESID 60 (L): N 117.978 117.978 118.846 -0.868 RESID 60 (L): HA 3.857 3.857 3.827 0.030 RESID 60 (L): C 178.851 178.851 179.200 -0.349 RESID 60 (L): CA 57.644 57.644 58.079 -0.435 RESID 60 (L): CB 40.288 40.288 41.250 -0.962 RESID 61 (E): N 119.906 119.906 119.392 0.514 RESID 61 (E): HA 4.491 4.491 4.069 0.422 RESID 61 (E): C 179.519 179.519 179.077 0.442 RESID 61 (E): CA 58.742 58.742 59.644 -0.902 RESID 61 (E): CB 28.813 28.813 28.980 -0.168 RESID 62 (K): N 122.015 122.015 120.405 1.610 RESID 62 (K): HA 4.128 4.128 4.078 0.050 RESID 62 (K): C 179.843 179.843 179.111 0.732 RESID 62 (K): CA 59.337 59.337 59.528 -0.191 RESID 62 (K): CB 31.647 31.647 32.306 -0.659 RESID 63 (I): N 120.882 120.882 119.671 1.211 RESID 63 (I): HA 3.496 3.496 3.659 -0.163 RESID 63 (I): C 177.761 177.761 177.481 0.280 RESID 63 (I): CA 65.182 65.182 65.049 0.133 RESID 63 (I): CB 37.386 37.386 37.812 -0.426 RESID 64 (W): N 120.279 120.279 121.418 -1.139 RESID 64 (W): HA 4.484 4.484 4.122 0.362 RESID 64 (W): C 177.056 177.056 177.840 -0.784 RESID 64 (W): CA 59.094 59.094 60.328 -1.234 RESID 64 (W): CB 29.635 29.635 30.104 -0.469 RESID 65 (T): N 109.483 109.483 113.703 -4.220 RESID 65 (T): HA 3.744 3.744 3.601 0.143 RESID 65 (T): C 176.224 176.224 175.993 0.231 RESID 65 (T): CA 65.568 65.568 65.522 0.047 RESID 65 (T): CB 69.308 69.308 68.446 0.862 RESID 66 (M): N 117.791 117.791 117.634 0.157 RESID 66 (M): HA 4.110 4.110 4.249 -0.139 RESID 66 (M): C 177.782 177.782 177.811 -0.029 RESID 66 (M): CA 58.304 58.304 58.406 -0.101 RESID 66 (M): CB 34.040 34.040 33.172 0.868 RESID 67 (I): N 109.871 109.871 111.806 -1.935 RESID 67 (I): HA 4.642 4.642 4.444 0.198 RESID 67 (I): C 176.713 176.713 176.135 0.578 RESID 67 (I): CA 61.174 61.174 60.968 0.206 RESID 67 (I): CB 39.813 39.813 38.402 1.411 RESID 68 (E): N 121.972 121.972 121.652 0.320 RESID 68 (E): HA 2.748 2.748 3.261 -0.513 RESID 68 (E): C 175.855 175.855 177.443 -1.588 RESID 68 (E): CA 58.291 58.291 58.495 -0.203 RESID 68 (E): CB 28.492 28.492 27.286 1.206 RESID 69 (N): N 114.338 114.338 115.388 -1.050 RESID 69 (N): HA 4.580 4.580 4.417 0.163 RESID 69 (N): C 175.904 175.904 176.875 -0.971 RESID 69 (N): CA 54.597 54.597 55.451 -0.854 RESID 69 (N): CB 38.323 38.323 38.030 0.293 RESID 70 (E): N 116.936 116.936 117.091 -0.155 RESID 70 (E): HA 4.548 4.548 4.497 0.051 RESID 70 (E): C 174.941 174.941 174.823 0.118 RESID 70 (E): CA 55.983 55.983 55.946 0.037 RESID 70 (E): CB 31.348 31.348 30.648 0.701 RESID 71 (A): N 122.966 122.966 121.381 1.585 RESID 71 (A): HA 5.246 5.246 5.080 0.166 RESID 71 (A): C 173.907 173.907 175.753 -1.846 RESID 71 (A): CA 50.818 50.818 50.240 0.578 RESID 71 (A): CB 24.060 24.060 22.226 1.834 RESID 72 (N): N 115.820 115.820 119.168 -3.348 RESID 72 (N): HA 5.441 5.441 5.327 0.114 RESID 72 (N): C 174.137 174.137 174.628 -0.491 RESID 72 (N): CA 51.659 51.659 52.052 -0.393 RESID 72 (N): CB 42.186 42.186 41.219 0.967 RESID 73 (R): N 118.340 118.340 124.503 -6.163 RESID 73 (R): HA 4.778 4.778 3.979 0.799 RESID 73 (R): C 174.674 174.674 175.583 -0.909 RESID 73 (R): CA 54.869 54.869 56.244 -1.375 RESID 73 (R): CB 32.125 32.125 29.420 2.705 RESID 74 (D): N 124.007 124.007 127.072 -3.065 RESID 74 (D): HA 4.542 4.542 4.415 0.127 RESID 74 (D): C 175.935 175.935 176.334 -0.399 RESID 74 (D): CA 55.397 55.397 56.575 -1.178 RESID 74 (D): CB 42.220 42.220 41.558 0.662 RESID 75 (K): N 116.482 116.482 117.995 -1.513 RESID 75 (K): HA 4.445 4.445 4.507 -0.062 RESID 75 (K): C 175.135 175.135 174.880 0.255 RESID 75 (K): CA 54.785 54.785 54.659 0.126 RESID 75 (K): CB 35.475 35.475 34.571 0.904 RESID 76 (E): N 120.126 120.126 124.317 -4.191 RESID 76 (E): HA 3.908 3.908 4.189 -0.281 RESID 76 (E): C 173.204 173.204 174.908 -1.704 RESID 76 (E): CA 55.524 55.524 54.945 0.579 RESID 76 (E): CB 27.511 27.511 28.684 -1.173 RESID 77 (P): HA 4.777 4.777 4.547 0.230 RESID 77 (P): C 174.933 174.933 175.968 -1.035 RESID 77 (P): CA 63.422 63.422 62.913 0.509 RESID 77 (P): CB 32.391 32.391 31.799 0.592 RESID 78 (N): N 119.292 119.292 123.247 -3.955 RESID 78 (N): HA 5.093 5.093 5.013 0.080 RESID 78 (N): C 172.876 172.876 173.804 -0.928 RESID 78 (N): CA 51.928 51.928 52.395 -0.467 RESID 78 (N): CB 42.017 42.017 42.541 -0.524 RESID 79 (F): N 125.023 125.023 125.982 -0.959 RESID 79 (F): HA 5.423 5.423 5.162 0.261 RESID 79 (F): C 174.552 174.552 174.759 -0.207 RESID 79 (F): CA 55.210 55.210 57.006 -1.796 RESID 79 (F): CB 40.109 40.109 40.218 -0.109 RESID 80 (E): N 128.920 128.920 126.128 2.792 RESID 80 (E): HA 4.208 4.208 4.488 -0.280 RESID 80 (E): C 175.538 175.538 175.818 -0.280 RESID 80 (E): CA 55.724 55.724 54.986 0.738 RESID 80 (E): CB 32.135 32.135 32.696 -0.561 RESID 81 (G): N 116.695 116.695 112.665 4.030 RESID 81 (G): C 173.950 173.950 174.439 -0.489 RESID 81 (G): CA 46.967 46.967 47.113 -0.146 RESID 82 (R): N 124.481 124.481 119.635 4.846 RESID 82 (R): HA 4.539 4.539 4.326 0.213 RESID 82 (R): C 173.437 173.437 174.290 -0.853 RESID 82 (R): CA 55.156 55.156 55.511 -0.356 RESID 82 (R): CB 30.255 30.255 31.606 -1.351 RESID 83 (Y): N 114.539 114.539 119.062 -4.523 RESID 83 (Y): HA 5.948 5.948 5.436 0.512 RESID 83 (Y): C 175.909 175.909 174.209 1.700 RESID 83 (Y): CA 56.057 56.057 56.898 -0.841 RESID 83 (Y): CB 42.999 42.999 42.623 0.376 RESID 84 (V): N 118.812 118.812 123.101 -4.289 RESID 84 (V): HA 4.867 4.867 4.821 0.046 RESID 84 (V): C 174.982 174.982 175.040 -0.058 RESID 84 (V): CA 61.235 61.235 61.707 -0.472 RESID 84 (V): CB 32.491 32.491 32.569 -0.078 RESID 85 (N): N 124.630 124.630 123.857 0.773 RESID 85 (N): HA 6.004 6.004 6.235 -0.231 RESID 85 (N): C 175.392 175.392 173.539 1.853 RESID 85 (N): CA 52.596 52.596 51.322 1.274 RESID 85 (N): CB 44.206 44.206 42.898 1.308 RESID 86 (M): N 118.969 118.969 120.034 -1.065 RESID 86 (M): HA 4.640 4.640 4.848 -0.208 RESID 86 (M): C 172.378 172.378 173.602 -1.224 RESID 86 (M): CA 56.158 56.158 55.184 0.974 RESID 86 (M): CB 39.138 39.138 36.892 2.246 RESID 87 (L): N 131.886 131.886 126.994 4.892 RESID 87 (L): HA 5.381 5.381 5.190 0.191 RESID 87 (L): C 176.003 176.003 175.839 0.164 RESID 87 (L): CA 54.130 54.130 53.608 0.522 RESID 87 (L): CB 44.473 44.473 43.779 0.694 RESID 88 (V): N 121.165 121.165 119.449 1.716 RESID 88 (V): HA 5.510 5.510 4.952 0.558 RESID 88 (V): C 173.666 173.666 174.697 -1.031 RESID 88 (V): CA 58.600 58.600 59.241 -0.641 RESID 88 (V): CB 34.793 34.793 33.862 0.930 RESID 89 (T): N 111.786 111.786 121.121 -9.335 RESID 89 (T): HA 4.720 4.720 4.503 0.217 RESID 89 (T): C 171.898 171.898 172.161 -0.263 RESID 89 (T): CA 57.985 57.985 59.593 -1.608 RESID 89 (T): CB 69.113 69.113 69.503 -0.390 RESID 90 (P): HA 4.583 4.583 4.430 0.153 RESID 90 (P): C 177.403 177.403 176.650 0.753 RESID 90 (P): CA 63.531 63.531 62.610 0.921 RESID 90 (P): CB 32.043 32.043 32.509 -0.466 RESID 91 (K): N 123.696 123.696 122.724 0.972 RESID 91 (K): HA 4.111 4.111 4.131 -0.020 RESID 91 (K): C 176.568 176.568 177.896 -1.328 RESID 91 (K): CA 57.208 57.208 57.128 0.080 RESID 91 (K): CB 33.183 33.183 32.609 0.574 RESID 92 (K): N 122.054 122.054 126.013 -3.959 RESID 92 (K): HA 4.316 4.316 4.153 0.163 RESID 92 (K): C 175.956 175.956 177.979 -2.023 RESID 92 (K): CA 55.942 55.942 57.679 -1.737 RESID 92 (K): CB 33.000 33.000 32.365 0.635 RESID 93 (A): N 126.278 126.278 122.045 4.233 RESID 93 (A): HA 4.341 4.341 3.980 0.361 RESID 93 (A): C 177.592 177.592 178.381 -0.789 RESID 93 (A): CA 52.279 52.279 54.487 -2.208 RESID 93 (A): CB 19.332 19.332 17.293 2.039 RESID 94 (E): N 120.522 120.522 120.732 -0.210 RESID 94 (E): HA 4.284 4.284 4.444 -0.160 RESID 94 (E): C 177.041 177.041 176.692 0.349 RESID 94 (E): CA 56.606 56.606 55.123 1.483 RESID 94 (E): CB 30.353 30.353 31.144 -0.791 RESID 95 (G): N 109.755 109.755 110.424 -0.669 RESID 95 (G): C 173.939 173.939 174.065 -0.126 RESID 95 (G): CA 45.168 45.168 46.183 -1.015 N HA C CA CB H RESID 6 (I): 3.303 -0.029 0.685 -0.995 1.266 ----- RESID 7 (D): -1.887 -0.122 -1.275 -1.044 0.968 ----- RESID 8 (I): -1.986 0.118 0.667 -0.697 1.179 ----- RESID 9 (K): -0.474 0.015 -0.608 -1.677 0.589 ----- RESID 10 (E): -1.758 0.265 0.335 -0.337 1.479 ----- RESID 11 (I): -1.026 0.182 -0.313 -0.279 1.075 ----- RESID 12 (K): -1.761 -0.164 0.799 0.282 0.345 ----- RESID 13 (L): -4.428 0.072 0.216 0.434 0.317 ----- RESID 14 (S): 3.363 -0.248 -0.889 -0.872 -1.065 ----- RESID 15 (V): -1.289 -0.073 -0.363 -0.823 -0.083 ----- RESID 16 (K): -0.234 0.161 0.093 -1.009 0.755 ----- RESID 17 (I): 2.909 -0.104 -1.565 1.397 -0.788 ----- RESID 18 (A): 2.817 -0.068 1.357 0.053 -0.210 ----- RESID 19 (Q): ----- -0.206 ----- 0.362 -0.414 ----- RESID 20 (N): ----- -0.055 -0.234 0.154 0.161 ----- RESID 21 (D): -1.153 0.283 0.421 0.039 -0.243 ----- RESID 22 (I): 2.292 -0.205 -0.357 1.305 -0.043 ----- RESID 23 (N): -2.021 -0.219 0.388 -0.710 -1.458 ----- RESID 24 (Y): -2.079 0.078 0.410 -1.018 -0.296 ----- RESID 25 (K): 1.121 0.156 -0.198 0.092 0.197 ----- RESID 26 (V): 2.656 -0.335 -0.784 1.469 0.853 ----- RESID 27 (K): -0.171 0.030 0.542 0.292 -0.584 ----- RESID 28 (H): 0.699 -0.049 0.269 -0.939 -0.180 ----- RESID 29 (A): -1.917 -0.439 -0.291 0.461 1.041 ----- RESID 30 (L): -0.550 0.079 1.125 0.576 -0.044 ----- RESID 31 (E): 1.596 -0.113 0.330 0.258 0.361 ----- RESID 32 (F): 0.044 0.261 1.223 -2.413 -1.271 ----- RESID 33 (L): 0.527 0.253 1.797 0.117 0.162 ----- RESID 34 (E): 3.342 0.052 -0.246 0.285 -0.070 ----- RESID 35 (Q): -0.076 0.047 -0.184 -0.078 -0.109 ----- RESID 36 (G): 1.454 ----- 0.098 0.247 ----- ----- RESID 37 (K): 0.855 -0.251 -1.632 0.562 -1.529 ----- RESID 38 (H): -0.634 0.129 1.221 -0.711 -0.184 ----- RESID 39 (V): -0.770 -0.066 -0.850 0.370 1.466 ----- RESID 40 (R): 0.939 0.111 0.680 -0.069 0.702 ----- RESID 41 (F): -1.146 0.020 0.825 -0.274 2.302 ----- RESID 42 (R): -2.768 0.014 0.394 -0.188 0.410 ----- RESID 43 (V): 2.093 -0.650 1.674 0.871 -3.165 ----- RESID 44 (F): -1.518 -0.043 0.459 0.704 -1.835 ----- RESID 45 (L): -0.373 0.184 -1.366 -0.718 -0.342 ----- RESID 46 (K): ----- -0.227 ----- -0.690 0.668 ----- RESID 47 (G): ----- ----- ----- 1.452 ----- ----- RESID 48 (R): ----- 0.059 0.367 -0.137 -0.288 ----- RESID 49 (E): -0.608 0.026 0.183 -0.974 0.700 ----- RESID 50 (M): -0.886 -0.052 -1.605 -1.288 -0.486 ----- RESID 51 (A): -0.577 0.119 0.326 -0.598 0.041 ----- RESID 52 (T): -1.380 0.174 1.257 -0.741 -0.527 ----- RESID 53 (P): ----- 0.088 -0.068 0.851 -0.911 ----- RESID 54 (E): 2.583 0.006 0.332 0.279 -1.561 ----- RESID 55 (A): 2.694 0.228 1.799 -0.373 0.308 ----- RESID 56 (G): -1.025 ----- -2.003 -0.134 ----- ----- RESID 57 (V): -0.439 -0.351 -0.332 0.973 0.366 ----- RESID 58 (A): -2.728 0.034 1.074 -0.242 -0.321 ----- RESID 59 (L): -0.557 0.252 -0.570 -0.403 -0.388 ----- RESID 60 (L): -0.868 0.030 -0.349 -0.435 -0.962 ----- RESID 61 (E): 0.514 0.422 0.442 -0.902 -0.168 ----- RESID 62 (K): 1.610 0.050 0.732 -0.191 -0.659 ----- RESID 63 (I): 1.211 -0.163 0.280 0.133 -0.426 ----- RESID 64 (W): -1.139 0.362 -0.784 -1.234 -0.469 ----- RESID 65 (T): -4.220 0.143 0.231 0.047 0.862 ----- RESID 66 (M): 0.157 -0.139 -0.029 -0.101 0.868 ----- RESID 67 (I): -1.935 0.198 0.578 0.206 1.411 ----- RESID 68 (E): 0.320 -0.513 -1.588 -0.203 1.206 ----- RESID 69 (N): -1.050 0.163 -0.971 -0.854 0.293 ----- RESID 70 (E): -0.155 0.051 0.118 0.037 0.701 ----- RESID 71 (A): 1.585 0.166 -1.846 0.578 1.834 ----- RESID 72 (N): -3.348 0.114 -0.491 -0.393 0.967 ----- RESID 73 (R): -6.163 0.799 -0.909 -1.375 2.705 ----- RESID 74 (D): -3.065 0.127 -0.399 -1.178 0.662 ----- RESID 75 (K): -1.513 -0.062 0.255 0.126 0.904 ----- RESID 76 (E): -4.191 -0.281 -1.704 0.579 -1.173 ----- RESID 77 (P): ----- 0.230 -1.035 0.509 0.592 ----- RESID 78 (N): -3.955 0.080 -0.928 -0.467 -0.524 ----- RESID 79 (F): -0.959 0.261 -0.207 -1.796 -0.109 ----- RESID 80 (E): 2.792 -0.280 -0.280 0.738 -0.561 ----- RESID 81 (G): 4.030 ----- -0.489 -0.146 ----- ----- RESID 82 (R): 4.846 0.213 -0.853 -0.356 -1.351 ----- RESID 83 (Y): -4.523 0.512 1.700 -0.841 0.376 ----- RESID 84 (V): -4.289 0.046 -0.058 -0.472 -0.078 ----- RESID 85 (N): 0.773 -0.231 1.853 1.274 1.308 ----- RESID 86 (M): -1.065 -0.208 -1.224 0.974 2.246 ----- RESID 87 (L): 4.892 0.191 0.164 0.522 0.694 ----- RESID 88 (V): 1.716 0.558 -1.031 -0.641 0.930 ----- RESID 89 (T): -9.335 0.217 -0.263 -1.608 -0.390 ----- RESID 90 (P): ----- 0.153 0.753 0.921 -0.466 ----- RESID 91 (K): 0.972 -0.020 -1.328 0.080 0.574 ----- RESID 92 (K): -3.959 0.163 -2.023 -1.737 0.635 ----- RESID 93 (A): 4.233 0.361 -0.789 -2.208 2.039 ----- RESID 94 (E): -0.210 -0.160 0.349 1.483 -0.791 ----- RESID 95 (G): -0.669 ----- -0.126 -1.015 ----- ----- DATA CS_STAT_INFO N RMS: 2.533 ppm Count: 83 Average Difference: 0.333 +/- 2.527 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 91 Average Difference: -0.056 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 88 Average Difference: 0.065 +/- 0.923 ppm DATA CS_STAT_INFO CA RMS: 0.846 ppm Count: 91 Average Difference: 0.184 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 86 Average Difference: -0.153 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 124.484 -1.195 RESID 5 (V): HA 4.019 4.019 4.250 -0.231 RESID 5 (V): C 175.799 175.799 175.971 -0.172 RESID 5 (V): CA 62.120 62.120 61.764 0.356 RESID 5 (V): CB 32.757 32.757 32.540 0.217 RESID 6 (I): N 126.794 126.794 125.852 0.942 RESID 6 (I): HA 3.967 3.967 4.055 -0.088 RESID 6 (I): C 175.103 175.103 175.927 -0.824 RESID 6 (I): CA 60.227 60.227 61.336 -1.109 RESID 6 (I): CB 38.565 38.565 38.648 -0.083 RESID 7 (D): N 127.797 127.797 128.545 -0.748 RESID 7 (D): HA 4.544 4.544 4.649 -0.105 RESID 7 (D): C 174.000 174.000 174.945 -0.945 RESID 7 (D): CA 53.591 53.591 53.963 -0.372 RESID 7 (D): CB 42.152 42.152 40.965 1.187 RESID 8 (I): N 122.764 122.764 125.538 -2.774 RESID 8 (I): HA 4.320 4.320 4.326 -0.006 RESID 8 (I): C 176.337 176.337 175.259 1.078 RESID 8 (I): CA 60.176 60.176 60.155 0.021 RESID 8 (I): CB 39.542 39.542 40.423 -0.881 RESID 9 (K): N 127.990 127.990 127.502 0.488 RESID 9 (K): HA 4.322 4.322 4.251 0.071 RESID 9 (K): C 174.759 174.759 175.309 -0.550 RESID 9 (K): CA 52.315 52.315 54.725 -2.410 RESID 9 (K): CB 32.902 32.902 32.894 0.008 RESID 10 (E): N 123.021 123.021 122.827 0.194 RESID 10 (E): HA 5.135 5.135 4.882 0.253 RESID 10 (E): C 176.215 176.215 175.825 0.390 RESID 10 (E): CA 54.902 54.902 55.309 -0.406 RESID 10 (E): CB 32.037 32.037 31.488 0.549 RESID 11 (I): N 126.526 126.526 127.141 -0.615 RESID 11 (I): HA 4.335 4.335 4.256 0.079 RESID 11 (I): C 174.334 174.334 174.562 -0.228 RESID 11 (I): CA 60.310 60.310 60.142 0.168 RESID 11 (I): CB 39.826 39.826 39.687 0.139 RESID 12 (K): N 128.164 128.164 129.061 -0.897 RESID 12 (K): HA 5.345 5.345 5.061 0.284 RESID 12 (K): C 176.378 176.378 175.407 0.971 RESID 12 (K): CA 55.940 55.940 56.007 -0.067 RESID 12 (K): CB 34.056 34.056 33.652 0.404 RESID 13 (L): N 121.881 121.881 125.811 -3.930 RESID 13 (L): HA 4.954 4.954 4.794 0.160 RESID 13 (L): C 175.137 175.137 175.162 -0.025 RESID 13 (L): CA 53.974 53.974 53.436 0.538 RESID 13 (L): CB 46.284 46.284 46.775 -0.491 RESID 14 (S): N 115.759 115.759 113.335 2.424 RESID 14 (S): HA 4.889 4.889 5.285 -0.396 RESID 14 (S): C 173.993 173.993 175.102 -1.109 RESID 14 (S): CA 56.052 56.052 57.015 -0.963 RESID 14 (S): CB 64.775 64.775 65.678 -0.903 RESID 15 (V): N 120.993 120.993 123.476 -2.483 RESID 15 (V): HA 3.734 3.734 3.780 -0.046 RESID 15 (V): C 176.964 176.964 177.129 -0.165 RESID 15 (V): CA 65.427 65.427 65.767 -0.340 RESID 15 (V): CB 31.785 31.785 32.043 -0.258 RESID 16 (K): N 118.897 118.897 119.568 -0.671 RESID 16 (K): HA 4.401 4.401 4.372 0.029 RESID 16 (K): C 175.489 175.489 175.143 0.346 RESID 16 (K): CA 55.155 55.155 55.382 -0.227 RESID 16 (K): CB 30.929 30.929 30.784 0.145 RESID 17 (I): N 122.247 122.247 120.237 2.010 RESID 17 (I): HA 4.185 4.185 4.290 -0.105 RESID 17 (I): C 173.426 173.426 174.925 -1.499 RESID 17 (I): CA 61.276 61.276 59.728 1.548 RESID 17 (I): CB 39.080 39.080 40.559 -1.479 RESID 18 (A): N 129.434 129.434 128.540 0.894 RESID 18 (A): HA 4.479 4.479 4.401 0.078 RESID 18 (A): C 179.130 179.130 177.943 1.187 RESID 18 (A): CA 51.437 51.437 51.996 -0.559 RESID 18 (A): CB 19.909 19.909 19.748 0.161 RESID 19 (Q): HA 3.797 3.797 4.029 -0.232 RESID 19 (Q): CA 59.231 59.231 59.291 -0.060 RESID 19 (Q): CB 28.175 28.175 28.813 -0.638 RESID 20 (N): HA 4.430 4.430 4.564 -0.134 RESID 20 (N): C 177.272 177.272 177.000 0.272 RESID 20 (N): CA 56.184 56.184 55.199 0.985 RESID 20 (N): CB 37.453 37.453 37.518 -0.065 RESID 21 (D): N 119.132 119.132 121.289 -2.157 RESID 21 (D): HA 4.798 4.798 4.493 0.305 RESID 21 (D): C 178.707 178.707 177.975 0.732 RESID 21 (D): CA 56.886 56.886 56.995 -0.109 RESID 21 (D): CB 40.665 40.665 41.156 -0.491 RESID 22 (I): N 122.030 122.030 119.775 2.255 RESID 22 (I): HA 3.418 3.418 3.704 -0.286 RESID 22 (I): C 177.454 177.454 177.854 -0.400 RESID 22 (I): CA 66.726 66.726 65.078 1.648 RESID 22 (I): CB 37.566 37.566 37.709 -0.143 RESID 23 (N): N 116.728 116.728 118.291 -1.563 RESID 23 (N): HA 4.213 4.213 4.473 -0.260 RESID 23 (N): C 178.260 178.260 177.798 0.462 RESID 23 (N): CA 56.274 56.274 55.946 0.328 RESID 23 (N): CB 37.208 37.208 38.156 -0.948 RESID 24 (Y): N 119.864 119.864 121.596 -1.732 RESID 24 (Y): HA 4.293 4.293 4.180 0.113 RESID 24 (Y): C 177.719 177.719 177.432 0.287 RESID 24 (Y): CA 61.048 61.048 61.786 -0.738 RESID 24 (Y): CB 38.283 38.283 38.787 -0.504 RESID 25 (K): N 119.730 119.730 119.242 0.488 RESID 25 (K): HA 4.111 4.111 4.100 0.011 RESID 25 (K): C 179.152 179.152 179.059 0.093 RESID 25 (K): CA 59.162 59.162 59.543 -0.381 RESID 25 (K): CB 32.294 32.294 32.956 -0.662 RESID 26 (V): N 119.387 119.387 116.216 3.171 RESID 26 (V): HA 3.620 3.620 3.800 -0.180 RESID 26 (V): C 177.017 177.017 177.433 -0.416 RESID 26 (V): CA 67.661 67.661 66.406 1.255 RESID 26 (V): CB 31.550 31.550 31.278 0.272 RESID 27 (K): N 120.420 120.420 120.666 -0.246 RESID 27 (K): HA 3.946 3.946 3.902 0.044 RESID 27 (K): C 179.458 179.458 178.334 1.124 RESID 27 (K): CA 59.878 59.878 59.606 0.272 RESID 27 (K): CB 31.848 31.848 31.878 -0.030 RESID 28 (H): N 118.160 118.160 117.378 0.782 RESID 28 (H): HA 4.187 4.187 4.429 -0.242 RESID 28 (H): C 177.085 177.085 177.562 -0.477 RESID 28 (H): CA 57.885 57.885 59.727 -1.841 RESID 28 (H): CB 29.756 29.756 29.523 0.233 RESID 29 (A): N 120.579 120.579 122.518 -1.939 RESID 29 (A): HA 3.998 3.998 4.171 -0.173 RESID 29 (A): C 179.299 179.299 179.648 -0.349 RESID 29 (A): CA 55.567 55.567 55.397 0.170 RESID 29 (A): CB 19.449 19.449 18.332 1.117 RESID 30 (L): N 117.262 117.262 118.409 -1.147 RESID 30 (L): HA 4.075 4.075 3.892 0.183 RESID 30 (L): C 180.017 180.017 179.255 0.762 RESID 30 (L): CA 58.232 58.232 57.955 0.277 RESID 30 (L): CB 41.326 41.326 41.623 -0.297 RESID 31 (E): N 120.625 120.625 119.714 0.911 RESID 31 (E): HA 4.068 4.068 3.881 0.187 RESID 31 (E): C 179.572 179.572 179.377 0.195 RESID 31 (E): CA 59.275 59.275 59.351 -0.076 RESID 31 (E): CB 28.975 28.975 29.308 -0.333 RESID 32 (F): N 118.245 118.245 118.359 -0.114 RESID 32 (F): HA 4.526 4.526 4.281 0.245 RESID 32 (F): C 179.123 179.123 177.667 1.456 RESID 32 (F): CA 58.697 58.697 61.733 -3.035 RESID 32 (F): CB 37.252 37.252 38.882 -1.630 RESID 33 (L): N 121.684 121.684 120.761 0.923 RESID 33 (L): HA 4.591 4.591 4.270 0.321 RESID 33 (L): C 181.655 181.655 179.954 1.701 RESID 33 (L): CA 58.172 58.172 57.615 0.557 RESID 33 (L): CB 41.692 41.692 41.588 0.104 RESID 34 (E): N 122.046 122.046 119.112 2.934 RESID 34 (E): HA 4.152 4.152 4.064 0.088 RESID 34 (E): C 178.237 178.237 178.280 -0.043 RESID 34 (E): CA 59.146 59.146 59.005 0.141 RESID 34 (E): CB 29.234 29.234 28.857 0.377 RESID 35 (Q): N 115.697 115.697 116.586 -0.889 RESID 35 (Q): HA 4.387 4.387 4.277 0.110 RESID 35 (Q): C 176.456 176.456 176.625 -0.169 RESID 35 (Q): CA 55.686 55.686 55.805 -0.119 RESID 35 (Q): CB 29.196 29.196 29.030 0.166 RESID 36 (G): N 108.291 108.291 106.319 1.972 RESID 36 (G): C 174.673 174.673 174.331 0.342 RESID 36 (G): CA 45.527 45.527 45.235 0.292 RESID 37 (K): N 120.464 120.464 120.060 0.404 RESID 37 (K): HA 4.497 4.497 4.723 -0.226 RESID 37 (K): C 174.580 174.580 175.400 -0.820 RESID 37 (K): CA 55.089 55.089 54.070 1.019 RESID 37 (K): CB 32.745 32.745 34.854 -2.109 RESID 38 (H): N 116.878 116.878 119.795 -2.917 RESID 38 (H): HA 5.019 5.019 4.847 0.172 RESID 38 (H): C 175.268 175.268 173.799 1.469 RESID 38 (H): CA 54.150 54.150 56.052 -1.902 RESID 38 (H): CB 32.877 32.877 32.305 0.572 RESID 39 (V): N 119.782 119.782 122.631 -2.849 RESID 39 (V): HA 4.796 4.796 4.921 -0.125 RESID 39 (V): C 173.320 173.320 174.189 -0.869 RESID 39 (V): CA 60.766 60.766 60.425 0.341 RESID 39 (V): CB 35.433 35.433 34.231 1.202 RESID 40 (R): N 128.358 128.358 126.997 1.361 RESID 40 (R): HA 5.115 5.115 4.975 0.140 RESID 40 (R): C 175.659 175.659 174.461 1.198 RESID 40 (R): CA 53.822 53.822 53.979 -0.157 RESID 40 (R): CB 33.007 33.007 33.173 -0.167 RESID 41 (F): N 126.396 126.396 126.244 0.152 RESID 41 (F): HA 5.178 5.178 5.415 -0.237 RESID 41 (F): C 176.107 176.107 175.186 0.921 RESID 41 (F): CA 57.696 57.696 56.946 0.750 RESID 41 (F): CB 42.046 42.046 40.452 1.594 RESID 42 (R): N 120.641 120.641 124.204 -3.563 RESID 42 (R): HA 5.539 5.539 4.978 0.561 RESID 42 (R): C 175.010 175.010 174.726 0.284 RESID 42 (R): CA 54.695 54.695 55.252 -0.556 RESID 42 (R): CB 34.374 34.374 32.311 2.063 RESID 43 (V): N 125.565 125.565 125.578 -0.013 RESID 43 (V): HA 4.665 4.665 5.027 -0.362 RESID 43 (V): C 175.325 175.325 173.945 1.380 RESID 43 (V): CA 60.816 60.816 60.372 0.444 RESID 43 (V): CB 32.983 32.983 35.013 -2.030 RESID 44 (F): N 128.291 128.291 130.071 -1.780 RESID 44 (F): HA 4.618 4.618 5.012 -0.394 RESID 44 (F): C 174.477 174.477 174.818 -0.341 RESID 44 (F): CA 56.148 56.148 55.238 0.910 RESID 44 (F): CB 39.941 39.941 41.938 -1.997 RESID 45 (L): N 128.360 128.360 129.348 -0.988 RESID 45 (L): HA 4.391 4.391 4.169 0.222 RESID 45 (L): C 174.342 174.342 175.616 -1.274 RESID 45 (L): CA 53.586 53.586 53.769 -0.183 RESID 45 (L): CB 41.113 41.113 40.368 0.745 RESID 46 (K): HA 4.092 4.092 4.387 -0.295 RESID 46 (K): CA 55.079 55.079 57.047 -1.968 RESID 46 (K): CB 34.295 34.295 33.488 0.807 RESID 47 (G): CA 46.813 46.813 45.690 1.123 RESID 48 (R): HA 4.200 4.200 4.424 -0.224 RESID 48 (R): C 178.069 178.069 176.774 1.295 RESID 48 (R): CA 57.862 57.862 55.885 1.977 RESID 48 (R): CB 29.444 29.444 30.000 -0.556 RESID 49 (E): N 119.779 119.779 121.043 -1.264 RESID 49 (E): HA 4.053 4.053 4.122 -0.069 RESID 49 (E): C 178.227 178.227 177.073 1.154 RESID 49 (E): CA 57.436 57.436 57.371 0.065 RESID 49 (E): CB 29.745 29.745 28.753 0.992 RESID 50 (M): N 116.370 116.370 118.012 -1.642 RESID 50 (M): HA 4.024 4.024 4.142 -0.118 RESID 50 (M): C 175.912 175.912 177.048 -1.136 RESID 50 (M): CA 56.664 56.664 57.220 -0.556 RESID 50 (M): CB 32.033 32.033 31.715 0.318 RESID 51 (A): N 118.880 118.880 122.003 -3.123 RESID 51 (A): HA 4.344 4.344 4.154 0.190 RESID 51 (A): C 177.746 177.746 177.779 -0.033 RESID 51 (A): CA 52.391 52.391 53.786 -1.395 RESID 51 (A): CB 19.443 19.443 19.372 0.071 RESID 52 (T): N 108.299 108.299 109.825 -1.526 RESID 52 (T): HA 4.869 4.869 4.676 0.193 RESID 52 (T): C 173.933 173.933 172.860 1.073 RESID 52 (T): CA 57.554 57.554 58.548 -0.994 RESID 52 (T): CB 69.479 69.479 70.121 -0.642 RESID 53 (P): HA 3.931 3.931 3.916 0.015 RESID 53 (P): C 178.185 178.185 178.360 -0.175 RESID 53 (P): CA 65.019 65.019 64.181 0.838 RESID 53 (P): CB 30.516 30.516 31.356 -0.840 RESID 54 (E): N 120.653 120.653 118.488 2.165 RESID 54 (E): HA 4.016 4.016 4.036 -0.020 RESID 54 (E): C 178.608 178.608 177.632 0.976 RESID 54 (E): CA 59.472 59.472 58.587 0.885 RESID 54 (E): CB 27.419 27.419 29.136 -1.717 RESID 55 (A): N 124.380 124.380 121.155 3.225 RESID 55 (A): HA 4.323 4.323 4.087 0.236 RESID 55 (A): C 181.502 181.502 179.719 1.783 RESID 55 (A): CA 54.780 54.780 54.994 -0.214 RESID 55 (A): CB 18.401 18.401 18.084 0.317 RESID 56 (G): N 105.673 105.673 106.646 -0.973 RESID 56 (G): C 174.278 174.278 176.226 -1.948 RESID 56 (G): CA 46.879 46.879 47.099 -0.220 RESID 57 (V): N 122.685 122.685 122.796 -0.111 RESID 57 (V): HA 3.322 3.322 3.696 -0.374 RESID 57 (V): C 177.134 177.134 177.699 -0.565 RESID 57 (V): CA 67.396 67.396 65.514 1.882 RESID 57 (V): CB 31.769 31.769 30.870 0.899 RESID 58 (A): N 119.580 119.580 122.753 -3.173 RESID 58 (A): HA 4.094 4.094 4.039 0.055 RESID 58 (A): C 180.788 180.788 179.763 1.025 RESID 58 (A): CA 55.053 55.053 55.350 -0.297 RESID 58 (A): CB 17.854 17.854 18.204 -0.350 RESID 59 (L): N 119.723 119.723 120.249 -0.526 RESID 59 (L): HA 4.258 4.258 4.017 0.241 RESID 59 (L): C 178.024 178.024 178.685 -0.661 RESID 59 (L): CA 57.710 57.710 57.993 -0.283 RESID 59 (L): CB 41.701 41.701 41.998 -0.297 RESID 60 (L): N 117.978 117.978 119.000 -1.022 RESID 60 (L): HA 3.857 3.857 3.775 0.082 RESID 60 (L): C 178.851 178.851 179.165 -0.314 RESID 60 (L): CA 57.644 57.644 58.104 -0.460 RESID 60 (L): CB 40.288 40.288 41.234 -0.946 RESID 61 (E): N 119.906 119.906 119.129 0.777 RESID 61 (E): HA 4.491 4.491 4.018 0.473 RESID 61 (E): C 179.519 179.519 179.076 0.443 RESID 61 (E): CA 58.742 58.742 59.540 -0.798 RESID 61 (E): CB 28.813 28.813 28.994 -0.180 RESID 62 (K): N 122.015 122.015 120.411 1.604 RESID 62 (K): HA 4.128 4.128 4.106 0.022 RESID 62 (K): C 179.843 179.843 179.276 0.567 RESID 62 (K): CA 59.337 59.337 59.265 0.072 RESID 62 (K): CB 31.647 31.647 32.378 -0.731 RESID 63 (I): N 120.882 120.882 119.957 0.925 RESID 63 (I): HA 3.496 3.496 3.716 -0.220 RESID 63 (I): C 177.761 177.761 177.534 0.227 RESID 63 (I): CA 65.182 65.182 65.126 0.056 RESID 63 (I): CB 37.386 37.386 37.934 -0.548 RESID 64 (W): N 120.279 120.279 122.085 -1.806 RESID 64 (W): HA 4.484 4.484 4.138 0.346 RESID 64 (W): C 177.056 177.056 177.693 -0.637 RESID 64 (W): CA 59.094 59.094 60.211 -1.117 RESID 64 (W): CB 29.635 29.635 30.161 -0.526 RESID 65 (T): N 109.483 109.483 110.005 -0.522 RESID 65 (T): HA 3.744 3.744 4.117 -0.373 RESID 65 (T): C 176.224 176.224 175.675 0.549 RESID 65 (T): CA 65.568 65.568 64.231 1.337 RESID 65 (T): CB 69.308 69.308 68.210 1.097 RESID 66 (M): N 117.791 117.791 118.619 -0.828 RESID 66 (M): HA 4.110 4.110 4.335 -0.225 RESID 66 (M): C 177.782 177.782 177.182 0.600 RESID 66 (M): CA 58.304 58.304 58.263 0.041 RESID 66 (M): CB 34.040 34.040 33.705 0.335 RESID 67 (I): N 109.871 109.871 112.744 -2.873 RESID 67 (I): HA 4.642 4.642 4.427 0.215 RESID 67 (I): C 176.713 176.713 176.905 -0.192 RESID 67 (I): CA 61.174 61.174 61.173 0.001 RESID 67 (I): CB 39.813 39.813 38.559 1.254 RESID 68 (E): N 121.972 121.972 121.648 0.324 RESID 68 (E): HA 2.748 2.748 3.061 -0.313 RESID 68 (E): C 175.855 175.855 177.171 -1.316 RESID 68 (E): CA 58.291 58.291 58.643 -0.352 RESID 68 (E): CB 28.492 28.492 28.096 0.396 RESID 69 (N): N 114.338 114.338 115.562 -1.224 RESID 69 (N): HA 4.580 4.580 4.418 0.163 RESID 69 (N): C 175.904 175.904 176.434 -0.530 RESID 69 (N): CA 54.597 54.597 54.893 -0.296 RESID 69 (N): CB 38.323 38.323 37.865 0.458 RESID 70 (E): N 116.936 116.936 116.943 -0.007 RESID 70 (E): HA 4.548 4.548 4.452 0.096 RESID 70 (E): C 174.941 174.941 174.509 0.432 RESID 70 (E): CA 55.983 55.983 55.979 0.004 RESID 70 (E): CB 31.348 31.348 31.316 0.032 RESID 71 (A): N 122.966 122.966 121.101 1.865 RESID 71 (A): HA 5.246 5.246 4.929 0.317 RESID 71 (A): C 173.907 173.907 175.384 -1.477 RESID 71 (A): CA 50.818 50.818 50.620 0.198 RESID 71 (A): CB 24.060 24.060 22.389 1.671 RESID 72 (N): N 115.820 115.820 118.563 -2.743 RESID 72 (N): HA 5.441 5.441 5.422 0.019 RESID 72 (N): C 174.137 174.137 174.243 -0.106 RESID 72 (N): CA 51.659 51.659 52.104 -0.445 RESID 72 (N): CB 42.186 42.186 42.458 -0.272 RESID 73 (R): N 118.340 118.340 120.915 -2.575 RESID 73 (R): HA 4.778 4.778 4.465 0.313 RESID 73 (R): C 174.674 174.674 175.338 -0.664 RESID 73 (R): CA 54.869 54.869 55.740 -0.871 RESID 73 (R): CB 32.125 32.125 30.456 1.669 RESID 74 (D): N 124.007 124.007 124.745 -0.738 RESID 74 (D): HA 4.542 4.542 4.653 -0.111 RESID 74 (D): C 175.935 175.935 175.348 0.587 RESID 74 (D): CA 55.397 55.397 55.152 0.245 RESID 74 (D): CB 42.220 42.220 41.771 0.449 RESID 75 (K): N 116.482 116.482 117.446 -0.964 RESID 75 (K): HA 4.445 4.445 4.365 0.080 RESID 75 (K): C 175.135 175.135 174.464 0.671 RESID 75 (K): CA 54.785 54.785 55.837 -1.052 RESID 75 (K): CB 35.475 35.475 34.582 0.893 RESID 76 (E): N 120.126 120.126 121.515 -1.389 RESID 76 (E): HA 3.908 3.908 4.504 -0.596 RESID 76 (E): C 173.204 173.204 175.182 -1.978 RESID 76 (E): CA 55.524 55.524 53.917 1.607 RESID 76 (E): CB 27.511 27.511 29.205 -1.694 RESID 77 (P): HA 4.777 4.777 4.757 0.020 RESID 77 (P): C 174.933 174.933 175.965 -1.032 RESID 77 (P): CA 63.422 63.422 62.741 0.681 RESID 77 (P): CB 32.391 32.391 32.109 0.282 RESID 78 (N): N 119.292 119.292 121.902 -2.610 RESID 78 (N): HA 5.093 5.093 4.987 0.106 RESID 78 (N): C 172.876 172.876 173.830 -0.954 RESID 78 (N): CA 51.928 51.928 52.897 -0.969 RESID 78 (N): CB 42.017 42.017 42.364 -0.347 RESID 79 (F): N 125.023 125.023 126.134 -1.111 RESID 79 (F): HA 5.423 5.423 4.945 0.478 RESID 79 (F): C 174.552 174.552 174.688 -0.136 RESID 79 (F): CA 55.210 55.210 58.087 -2.877 RESID 79 (F): CB 40.109 40.109 39.817 0.292 RESID 80 (E): N 128.920 128.920 128.824 0.096 RESID 80 (E): HA 4.208 4.208 4.442 -0.234 RESID 80 (E): C 175.538 175.538 175.997 -0.459 RESID 80 (E): CA 55.724 55.724 54.921 0.803 RESID 80 (E): CB 32.135 32.135 32.041 0.094 RESID 81 (G): N 116.695 116.695 115.531 1.164 RESID 81 (G): C 173.950 173.950 174.644 -0.694 RESID 81 (G): CA 46.967 46.967 46.805 0.162 RESID 82 (R): N 124.481 124.481 122.392 2.089 RESID 82 (R): HA 4.539 4.539 4.607 -0.068 RESID 82 (R): C 173.437 173.437 174.367 -0.930 RESID 82 (R): CA 55.156 55.156 55.319 -0.164 RESID 82 (R): CB 30.255 30.255 33.104 -2.849 RESID 83 (Y): N 114.539 114.539 118.164 -3.625 RESID 83 (Y): HA 5.948 5.948 5.678 0.270 RESID 83 (Y): C 175.909 175.909 174.693 1.216 RESID 83 (Y): CA 56.057 56.057 56.409 -0.352 RESID 83 (Y): CB 42.999 42.999 42.180 0.819 RESID 84 (V): N 118.812 118.812 123.128 -4.316 RESID 84 (V): HA 4.867 4.867 4.608 0.259 RESID 84 (V): C 174.982 174.982 175.329 -0.347 RESID 84 (V): CA 61.235 61.235 62.135 -0.900 RESID 84 (V): CB 32.491 32.491 32.285 0.207 RESID 85 (N): N 124.630 124.630 126.400 -1.770 RESID 85 (N): HA 6.004 6.004 6.188 -0.184 RESID 85 (N): C 175.392 175.392 173.876 1.516 RESID 85 (N): CA 52.596 52.596 52.038 0.557 RESID 85 (N): CB 44.206 44.206 42.531 1.675 RESID 86 (M): N 118.969 118.969 121.523 -2.554 RESID 86 (M): HA 4.640 4.640 4.888 -0.248 RESID 86 (M): C 172.378 172.378 173.445 -1.067 RESID 86 (M): CA 56.158 56.158 55.237 0.921 RESID 86 (M): CB 39.138 39.138 36.713 2.425 RESID 87 (L): N 131.886 131.886 126.466 5.420 RESID 87 (L): HA 5.381 5.381 5.409 -0.028 RESID 87 (L): C 176.003 176.003 176.042 -0.039 RESID 87 (L): CA 54.130 54.130 53.496 0.634 RESID 87 (L): CB 44.473 44.473 44.447 0.026 RESID 88 (V): N 121.165 121.165 120.175 0.990 RESID 88 (V): HA 5.510 5.510 5.111 0.399 RESID 88 (V): C 173.666 173.666 174.516 -0.850 RESID 88 (V): CA 58.600 58.600 60.006 -1.406 RESID 88 (V): CB 34.793 34.793 34.453 0.340 RESID 89 (T): N 111.786 111.786 121.685 -9.899 RESID 89 (T): HA 4.720 4.720 4.329 0.391 RESID 89 (T): C 171.898 171.898 172.307 -0.409 RESID 89 (T): CA 57.985 57.985 59.288 -1.303 RESID 89 (T): CB 69.113 69.113 69.886 -0.773 RESID 90 (P): HA 4.583 4.583 4.503 0.080 RESID 90 (P): C 177.403 177.403 176.785 0.618 RESID 90 (P): CA 63.531 63.531 62.332 1.199 RESID 90 (P): CB 32.043 32.043 32.436 -0.393 RESID 91 (K): N 123.696 123.696 122.342 1.354 RESID 91 (K): HA 4.111 4.111 4.191 -0.080 RESID 91 (K): C 176.568 176.568 176.631 -0.063 RESID 91 (K): CA 57.208 57.208 56.789 0.419 RESID 91 (K): CB 33.183 33.183 32.098 1.085 RESID 92 (K): N 122.054 122.054 125.998 -3.944 RESID 92 (K): HA 4.316 4.316 4.284 0.032 RESID 92 (K): C 175.956 175.956 176.260 -0.304 RESID 92 (K): CA 55.942 55.942 56.491 -0.549 RESID 92 (K): CB 33.000 33.000 31.444 1.556 RESID 93 (A): N 126.278 126.278 126.253 0.025 RESID 93 (A): HA 4.341 4.341 4.086 0.255 RESID 93 (A): C 177.592 177.592 176.041 1.551 RESID 93 (A): CA 52.279 52.279 52.633 -0.354 RESID 93 (A): CB 19.332 19.332 18.882 0.450 RESID 94 (E): N 120.522 120.522 121.057 -0.535 RESID 94 (E): HA 4.284 4.284 4.490 -0.206 RESID 94 (E): C 177.041 177.041 176.303 0.738 RESID 94 (E): CA 56.606 56.606 56.232 0.374 RESID 94 (E): CB 30.353 30.353 30.250 0.103 RESID 95 (G): N 109.755 109.755 113.422 -3.667 RESID 95 (G): C 173.939 173.939 172.884 1.055 RESID 95 (G): CA 45.168 45.168 44.190 0.978 N HA C CA CB H RESID 6 (I): 0.942 -0.088 -0.824 -1.109 -0.083 ----- RESID 7 (D): -0.748 -0.105 -0.945 -0.372 1.187 ----- RESID 8 (I): -2.774 -0.006 1.078 0.021 -0.881 ----- RESID 9 (K): 0.488 0.071 -0.550 -2.410 0.008 ----- RESID 10 (E): 0.194 0.253 0.390 -0.406 0.549 ----- RESID 11 (I): -0.615 0.079 -0.228 0.168 0.139 ----- RESID 12 (K): -0.897 0.284 0.971 -0.067 0.404 ----- RESID 13 (L): -3.930 0.160 -0.025 0.538 -0.491 ----- RESID 14 (S): 2.424 -0.396 -1.109 -0.963 -0.903 ----- RESID 15 (V): -2.483 -0.046 -0.165 -0.340 -0.258 ----- RESID 16 (K): -0.671 0.029 0.346 -0.227 0.145 ----- RESID 17 (I): 2.010 -0.105 -1.499 1.548 -1.479 ----- RESID 18 (A): 0.894 0.078 1.187 -0.559 0.161 ----- RESID 19 (Q): ----- -0.232 ----- -0.060 -0.638 ----- RESID 20 (N): ----- -0.134 0.272 0.985 -0.065 ----- RESID 21 (D): -2.157 0.305 0.732 -0.109 -0.491 ----- RESID 22 (I): 2.255 -0.286 -0.400 1.648 -0.143 ----- RESID 23 (N): -1.563 -0.260 0.462 0.328 -0.948 ----- RESID 24 (Y): -1.732 0.113 0.287 -0.738 -0.504 ----- RESID 25 (K): 0.488 0.011 0.093 -0.381 -0.662 ----- RESID 26 (V): 3.171 -0.180 -0.416 1.255 0.272 ----- RESID 27 (K): -0.246 0.044 1.124 0.272 -0.030 ----- RESID 28 (H): 0.782 -0.242 -0.477 -1.841 0.233 ----- RESID 29 (A): -1.939 -0.173 -0.349 0.170 1.117 ----- RESID 30 (L): -1.147 0.183 0.762 0.277 -0.297 ----- RESID 31 (E): 0.911 0.187 0.195 -0.076 -0.333 ----- RESID 32 (F): -0.114 0.245 1.456 -3.035 -1.630 ----- RESID 33 (L): 0.923 0.321 1.701 0.557 0.104 ----- RESID 34 (E): 2.934 0.088 -0.043 0.141 0.377 ----- RESID 35 (Q): -0.889 0.110 -0.169 -0.119 0.166 ----- RESID 36 (G): 1.972 ----- 0.342 0.292 ----- ----- RESID 37 (K): 0.404 -0.226 -0.820 1.019 -2.109 ----- RESID 38 (H): -2.917 0.172 1.469 -1.902 0.572 ----- RESID 39 (V): -2.849 -0.125 -0.869 0.341 1.202 ----- RESID 40 (R): 1.361 0.140 1.198 -0.157 -0.167 ----- RESID 41 (F): 0.152 -0.237 0.921 0.750 1.594 ----- RESID 42 (R): -3.563 0.561 0.284 -0.556 2.063 ----- RESID 43 (V): -0.013 -0.362 1.380 0.444 -2.030 ----- RESID 44 (F): -1.780 -0.394 -0.341 0.910 -1.997 ----- RESID 45 (L): -0.988 0.222 -1.274 -0.183 0.745 ----- RESID 46 (K): ----- -0.295 ----- -1.968 0.807 ----- RESID 47 (G): ----- ----- ----- 1.123 ----- ----- RESID 48 (R): ----- -0.224 1.295 1.977 -0.556 ----- RESID 49 (E): -1.264 -0.069 1.154 0.065 0.992 ----- RESID 50 (M): -1.642 -0.118 -1.136 -0.556 0.318 ----- RESID 51 (A): -3.123 0.190 -0.033 -1.395 0.071 ----- RESID 52 (T): -1.526 0.193 1.073 -0.994 -0.642 ----- RESID 53 (P): ----- 0.015 -0.175 0.838 -0.840 ----- RESID 54 (E): 2.165 -0.020 0.976 0.885 -1.717 ----- RESID 55 (A): 3.225 0.236 1.783 -0.214 0.317 ----- RESID 56 (G): -0.973 ----- -1.948 -0.220 ----- ----- RESID 57 (V): -0.111 -0.374 -0.565 1.882 0.899 ----- RESID 58 (A): -3.173 0.055 1.025 -0.297 -0.350 ----- RESID 59 (L): -0.526 0.241 -0.661 -0.283 -0.297 ----- RESID 60 (L): -1.022 0.082 -0.314 -0.460 -0.946 ----- RESID 61 (E): 0.777 0.473 0.443 -0.798 -0.180 ----- RESID 62 (K): 1.604 0.022 0.567 0.072 -0.731 ----- RESID 63 (I): 0.925 -0.220 0.227 0.056 -0.548 ----- RESID 64 (W): -1.806 0.346 -0.637 -1.117 -0.526 ----- RESID 65 (T): -0.522 -0.373 0.549 1.337 1.097 ----- RESID 66 (M): -0.828 -0.225 0.600 0.041 0.335 ----- RESID 67 (I): -2.873 0.215 -0.192 0.001 1.254 ----- RESID 68 (E): 0.324 -0.313 -1.316 -0.352 0.396 ----- RESID 69 (N): -1.224 0.163 -0.530 -0.296 0.458 ----- RESID 70 (E): -0.007 0.096 0.432 0.004 0.032 ----- RESID 71 (A): 1.865 0.317 -1.477 0.198 1.671 ----- RESID 72 (N): -2.743 0.019 -0.106 -0.445 -0.272 ----- RESID 73 (R): -2.575 0.313 -0.664 -0.871 1.669 ----- RESID 74 (D): -0.738 -0.111 0.587 0.245 0.449 ----- RESID 75 (K): -0.964 0.080 0.671 -1.052 0.893 ----- RESID 76 (E): -1.389 -0.596 -1.978 1.607 -1.694 ----- RESID 77 (P): ----- 0.020 -1.032 0.681 0.282 ----- RESID 78 (N): -2.610 0.106 -0.954 -0.969 -0.347 ----- RESID 79 (F): -1.111 0.478 -0.136 -2.877 0.292 ----- RESID 80 (E): 0.096 -0.234 -0.459 0.803 0.094 ----- RESID 81 (G): 1.164 ----- -0.694 0.162 ----- ----- RESID 82 (R): 2.089 -0.068 -0.930 -0.164 -2.849 ----- RESID 83 (Y): -3.625 0.270 1.216 -0.352 0.819 ----- RESID 84 (V): -4.316 0.259 -0.347 -0.900 0.207 ----- RESID 85 (N): -1.770 -0.184 1.516 0.557 1.675 ----- RESID 86 (M): -2.554 -0.248 -1.067 0.921 2.425 ----- RESID 87 (L): 5.420 -0.028 -0.039 0.634 0.026 ----- RESID 88 (V): 0.990 0.399 -0.850 -1.406 0.340 ----- RESID 89 (T): -9.899 0.391 -0.409 -1.303 -0.773 ----- RESID 90 (P): ----- 0.080 0.618 1.199 -0.393 ----- RESID 91 (K): 1.354 -0.080 -0.063 0.419 1.085 ----- RESID 92 (K): -3.944 0.032 -0.304 -0.549 1.556 ----- RESID 93 (A): 0.025 0.255 1.551 -0.354 0.450 ----- RESID 94 (E): -0.535 -0.206 0.738 0.374 0.103 ----- RESID 95 (G): -3.667 ----- 1.055 0.978 ----- ----- DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 83 Average Difference: 0.650 +/- 2.178 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 91 Average Difference: -0.035 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 88 Average Difference: -0.057 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 91 Average Difference: 0.074 +/- 0.962 ppm DATA CS_STAT_INFO CB RMS: 0.958 ppm Count: 86 Average Difference: -0.029 +/- 0.964 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 123.097 0.192 RESID 5 (V): HA 4.019 4.019 4.227 -0.208 RESID 5 (V): C 175.799 175.799 175.400 0.399 RESID 5 (V): CA 62.120 62.120 61.356 0.764 RESID 5 (V): CB 32.757 32.757 33.361 -0.604 RESID 6 (I): N 126.794 126.794 126.272 0.522 RESID 6 (I): HA 3.967 3.967 4.052 -0.085 RESID 6 (I): C 175.103 175.103 175.157 -0.054 RESID 6 (I): CA 60.227 60.227 59.848 0.379 RESID 6 (I): CB 38.565 38.565 37.699 0.866 RESID 7 (D): N 127.797 127.797 128.888 -1.091 RESID 7 (D): HA 4.544 4.544 4.599 -0.055 RESID 7 (D): C 174.000 174.000 174.999 -0.999 RESID 7 (D): CA 53.591 53.591 54.546 -0.955 RESID 7 (D): CB 42.152 42.152 40.917 1.235 RESID 8 (I): N 122.764 122.764 124.166 -1.402 RESID 8 (I): HA 4.320 4.320 4.379 -0.059 RESID 8 (I): C 176.337 176.337 175.367 0.970 RESID 8 (I): CA 60.176 60.176 60.102 0.073 RESID 8 (I): CB 39.542 39.542 39.497 0.045 RESID 9 (K): N 127.990 127.990 127.529 0.461 RESID 9 (K): HA 4.322 4.322 4.336 -0.014 RESID 9 (K): C 174.759 174.759 175.321 -0.562 RESID 9 (K): CA 52.315 52.315 53.731 -1.416 RESID 9 (K): CB 32.902 32.902 32.774 0.128 RESID 10 (E): N 123.021 123.021 124.253 -1.232 RESID 10 (E): HA 5.135 5.135 4.869 0.266 RESID 10 (E): C 176.215 176.215 175.846 0.369 RESID 10 (E): CA 54.902 54.902 55.347 -0.445 RESID 10 (E): CB 32.037 32.037 30.118 1.919 RESID 11 (I): N 126.526 126.526 127.006 -0.480 RESID 11 (I): HA 4.335 4.335 4.087 0.248 RESID 11 (I): C 174.334 174.334 174.938 -0.604 RESID 11 (I): CA 60.310 60.310 60.587 -0.277 RESID 11 (I): CB 39.826 39.826 38.719 1.107 RESID 12 (K): N 128.164 128.164 129.123 -0.959 RESID 12 (K): HA 5.345 5.345 5.431 -0.086 RESID 12 (K): C 176.378 176.378 175.690 0.688 RESID 12 (K): CA 55.940 55.940 56.003 -0.063 RESID 12 (K): CB 34.056 34.056 33.987 0.069 RESID 13 (L): N 121.881 121.881 125.413 -3.532 RESID 13 (L): HA 4.954 4.954 4.900 0.054 RESID 13 (L): C 175.137 175.137 174.884 0.253 RESID 13 (L): CA 53.974 53.974 53.696 0.278 RESID 13 (L): CB 46.284 46.284 46.147 0.137 RESID 14 (S): N 115.759 115.759 112.273 3.486 RESID 14 (S): HA 4.889 4.889 4.866 0.023 RESID 14 (S): C 173.993 173.993 174.235 -0.242 RESID 14 (S): CA 56.052 56.052 56.897 -0.845 RESID 14 (S): CB 64.775 64.775 66.162 -1.387 RESID 15 (V): N 120.993 120.993 120.920 0.073 RESID 15 (V): HA 3.734 3.734 3.825 -0.091 RESID 15 (V): C 176.964 176.964 177.534 -0.570 RESID 15 (V): CA 65.427 65.427 65.498 -0.071 RESID 15 (V): CB 31.785 31.785 31.961 -0.176 RESID 16 (K): N 118.897 118.897 118.680 0.217 RESID 16 (K): HA 4.401 4.401 4.302 0.099 RESID 16 (K): C 175.489 175.489 175.388 0.101 RESID 16 (K): CA 55.155 55.155 56.106 -0.952 RESID 16 (K): CB 30.929 30.929 30.123 0.806 RESID 17 (I): N 122.247 122.247 120.426 1.821 RESID 17 (I): HA 4.185 4.185 4.274 -0.089 RESID 17 (I): C 173.426 173.426 174.915 -1.489 RESID 17 (I): CA 61.276 61.276 59.940 1.336 RESID 17 (I): CB 39.080 39.080 40.345 -1.265 RESID 18 (A): N 129.434 129.434 127.807 1.627 RESID 18 (A): HA 4.479 4.479 4.608 -0.129 RESID 18 (A): C 179.130 179.130 177.703 1.427 RESID 18 (A): CA 51.437 51.437 51.053 0.384 RESID 18 (A): CB 19.909 19.909 20.407 -0.498 RESID 19 (Q): HA 3.797 3.797 4.030 -0.233 RESID 19 (Q): CA 59.231 59.231 59.005 0.226 RESID 19 (Q): CB 28.175 28.175 28.354 -0.179 RESID 20 (N): HA 4.430 4.430 4.537 -0.107 RESID 20 (N): C 177.272 177.272 177.411 -0.139 RESID 20 (N): CA 56.184 56.184 56.133 0.051 RESID 20 (N): CB 37.453 37.453 37.184 0.269 RESID 21 (D): N 119.132 119.132 119.754 -0.622 RESID 21 (D): HA 4.798 4.798 4.528 0.270 RESID 21 (D): C 178.707 178.707 178.529 0.178 RESID 21 (D): CA 56.886 56.886 56.892 -0.006 RESID 21 (D): CB 40.665 40.665 40.683 -0.018 RESID 22 (I): N 122.030 122.030 120.182 1.848 RESID 22 (I): HA 3.418 3.418 3.626 -0.208 RESID 22 (I): C 177.454 177.454 177.948 -0.494 RESID 22 (I): CA 66.726 66.726 65.618 1.108 RESID 22 (I): CB 37.566 37.566 37.788 -0.222 RESID 23 (N): N 116.728 116.728 118.689 -1.961 RESID 23 (N): HA 4.213 4.213 4.453 -0.240 RESID 23 (N): C 178.260 178.260 177.934 0.326 RESID 23 (N): CA 56.274 56.274 57.154 -0.880 RESID 23 (N): CB 37.208 37.208 38.751 -1.543 RESID 24 (Y): N 119.864 119.864 121.725 -1.861 RESID 24 (Y): HA 4.293 4.293 4.178 0.115 RESID 24 (Y): C 177.719 177.719 177.499 0.220 RESID 24 (Y): CA 61.048 61.048 62.263 -1.215 RESID 24 (Y): CB 38.283 38.283 38.692 -0.409 RESID 25 (K): N 119.730 119.730 119.795 -0.065 RESID 25 (K): HA 4.111 4.111 4.005 0.106 RESID 25 (K): C 179.152 179.152 179.099 0.053 RESID 25 (K): CA 59.162 59.162 59.830 -0.668 RESID 25 (K): CB 32.294 32.294 32.689 -0.395 RESID 26 (V): N 119.387 119.387 119.751 -0.364 RESID 26 (V): HA 3.620 3.620 3.773 -0.153 RESID 26 (V): C 177.017 177.017 177.617 -0.600 RESID 26 (V): CA 67.661 67.661 66.606 1.055 RESID 26 (V): CB 31.550 31.550 31.535 0.015 RESID 27 (K): N 120.420 120.420 119.310 1.110 RESID 27 (K): HA 3.946 3.946 3.927 0.019 RESID 27 (K): C 179.458 179.458 178.974 0.484 RESID 27 (K): CA 59.878 59.878 59.400 0.478 RESID 27 (K): CB 31.848 31.848 32.247 -0.399 RESID 28 (H): N 118.160 118.160 119.615 -1.455 RESID 28 (H): HA 4.187 4.187 4.687 -0.500 RESID 28 (H): C 177.085 177.085 176.929 0.156 RESID 28 (H): CA 57.885 57.885 58.211 -0.326 RESID 28 (H): CB 29.756 29.756 30.127 -0.371 RESID 29 (A): N 120.579 120.579 121.417 -0.838 RESID 29 (A): HA 3.998 3.998 4.160 -0.162 RESID 29 (A): C 179.299 179.299 179.384 -0.085 RESID 29 (A): CA 55.567 55.567 54.955 0.612 RESID 29 (A): CB 19.449 19.449 18.317 1.132 RESID 30 (L): N 117.262 117.262 117.706 -0.444 RESID 30 (L): HA 4.075 4.075 3.949 0.126 RESID 30 (L): C 180.017 180.017 178.987 1.030 RESID 30 (L): CA 58.232 58.232 57.708 0.524 RESID 30 (L): CB 41.326 41.326 41.534 -0.208 RESID 31 (E): N 120.625 120.625 119.705 0.920 RESID 31 (E): HA 4.068 4.068 3.939 0.129 RESID 31 (E): C 179.572 179.572 178.843 0.729 RESID 31 (E): CA 59.275 59.275 59.899 -0.624 RESID 31 (E): CB 28.975 28.975 28.791 0.184 RESID 32 (F): N 118.245 118.245 117.386 0.859 RESID 32 (F): HA 4.526 4.526 4.271 0.255 RESID 32 (F): C 179.123 179.123 177.642 1.481 RESID 32 (F): CA 58.697 58.697 61.258 -2.562 RESID 32 (F): CB 37.252 37.252 38.688 -1.436 RESID 33 (L): N 121.684 121.684 120.881 0.803 RESID 33 (L): HA 4.591 4.591 4.327 0.264 RESID 33 (L): C 181.655 181.655 180.100 1.555 RESID 33 (L): CA 58.172 58.172 57.609 0.563 RESID 33 (L): CB 41.692 41.692 41.681 0.012 RESID 34 (E): N 122.046 122.046 117.869 4.177 RESID 34 (E): HA 4.152 4.152 4.016 0.136 RESID 34 (E): C 178.237 178.237 178.045 0.192 RESID 34 (E): CA 59.146 59.146 58.859 0.287 RESID 34 (E): CB 29.234 29.234 29.128 0.106 RESID 35 (Q): N 115.697 115.697 114.719 0.978 RESID 35 (Q): HA 4.387 4.387 4.132 0.255 RESID 35 (Q): C 176.456 176.456 176.568 -0.112 RESID 35 (Q): CA 55.686 55.686 56.706 -1.020 RESID 35 (Q): CB 29.196 29.196 29.438 -0.242 RESID 36 (G): N 108.291 108.291 106.363 1.928 RESID 36 (G): C 174.673 174.673 174.155 0.518 RESID 36 (G): CA 45.527 45.527 45.135 0.392 RESID 37 (K): N 120.464 120.464 119.220 1.244 RESID 37 (K): HA 4.497 4.497 4.873 -0.376 RESID 37 (K): C 174.580 174.580 176.232 -1.652 RESID 37 (K): CA 55.089 55.089 54.911 0.178 RESID 37 (K): CB 32.745 32.745 34.676 -1.931 RESID 38 (H): N 116.878 116.878 117.139 -0.261 RESID 38 (H): HA 5.019 5.019 5.082 -0.063 RESID 38 (H): C 175.268 175.268 174.103 1.165 RESID 38 (H): CA 54.150 54.150 54.588 -0.438 RESID 38 (H): CB 32.877 32.877 32.834 0.043 RESID 39 (V): N 119.782 119.782 120.095 -0.313 RESID 39 (V): HA 4.796 4.796 4.733 0.063 RESID 39 (V): C 173.320 173.320 174.310 -0.990 RESID 39 (V): CA 60.766 60.766 60.411 0.355 RESID 39 (V): CB 35.433 35.433 33.728 1.705 RESID 40 (R): N 128.358 128.358 126.882 1.476 RESID 40 (R): HA 5.115 5.115 5.078 0.037 RESID 40 (R): C 175.659 175.659 175.272 0.387 RESID 40 (R): CA 53.822 53.822 53.860 -0.038 RESID 40 (R): CB 33.007 33.007 32.168 0.839 RESID 41 (F): N 126.396 126.396 127.241 -0.845 RESID 41 (F): HA 5.178 5.178 5.124 0.054 RESID 41 (F): C 176.107 176.107 175.385 0.722 RESID 41 (F): CA 57.696 57.696 57.880 -0.184 RESID 41 (F): CB 42.046 42.046 39.525 2.521 RESID 42 (R): N 120.641 120.641 123.205 -2.564 RESID 42 (R): HA 5.539 5.539 5.447 0.092 RESID 42 (R): C 175.010 175.010 174.721 0.289 RESID 42 (R): CA 54.695 54.695 54.777 -0.082 RESID 42 (R): CB 34.374 34.374 33.732 0.642 RESID 43 (V): N 125.565 125.565 123.519 2.046 RESID 43 (V): HA 4.665 4.665 5.022 -0.357 RESID 43 (V): C 175.325 175.325 173.536 1.789 RESID 43 (V): CA 60.816 60.816 60.157 0.659 RESID 43 (V): CB 32.983 32.983 35.963 -2.980 RESID 44 (F): N 128.291 128.291 129.878 -1.587 RESID 44 (F): HA 4.618 4.618 4.590 0.028 RESID 44 (F): C 174.477 174.477 174.405 0.072 RESID 44 (F): CA 56.148 56.148 55.287 0.861 RESID 44 (F): CB 39.941 39.941 41.274 -1.333 RESID 45 (L): N 128.360 128.360 128.774 -0.414 RESID 45 (L): HA 4.391 4.391 4.335 0.056 RESID 45 (L): C 174.342 174.342 175.879 -1.537 RESID 45 (L): CA 53.586 53.586 53.667 -0.081 RESID 45 (L): CB 41.113 41.113 41.663 -0.550 RESID 46 (K): HA 4.092 4.092 4.166 -0.074 RESID 46 (K): CA 55.079 55.079 55.969 -0.890 RESID 46 (K): CB 34.295 34.295 31.673 2.622 RESID 47 (G): CA 46.813 46.813 44.746 2.067 RESID 48 (R): HA 4.200 4.200 3.679 0.521 RESID 48 (R): C 178.069 178.069 177.885 0.184 RESID 48 (R): CA 57.862 57.862 59.323 -1.461 RESID 48 (R): CB 29.444 29.444 29.007 0.437 RESID 49 (E): N 119.779 119.779 119.903 -0.124 RESID 49 (E): HA 4.053 4.053 4.074 -0.021 RESID 49 (E): C 178.227 178.227 178.818 -0.591 RESID 49 (E): CA 57.436 57.436 58.565 -1.129 RESID 49 (E): CB 29.745 29.745 29.378 0.367 RESID 50 (M): N 116.370 116.370 117.136 -0.766 RESID 50 (M): HA 4.024 4.024 4.088 -0.064 RESID 50 (M): C 175.912 175.912 177.360 -1.448 RESID 50 (M): CA 56.664 56.664 57.648 -0.983 RESID 50 (M): CB 32.033 32.033 32.059 -0.026 RESID 51 (A): N 118.880 118.880 119.334 -0.454 RESID 51 (A): HA 4.344 4.344 4.196 0.148 RESID 51 (A): C 177.746 177.746 177.865 -0.119 RESID 51 (A): CA 52.391 52.391 53.160 -0.769 RESID 51 (A): CB 19.443 19.443 19.433 0.010 RESID 52 (T): N 108.299 108.299 115.136 -6.837 RESID 52 (T): HA 4.869 4.869 4.591 0.278 RESID 52 (T): C 173.933 173.933 172.474 1.459 RESID 52 (T): CA 57.554 57.554 59.427 -1.873 RESID 52 (T): CB 69.479 69.479 69.241 0.238 RESID 53 (P): HA 3.931 3.931 3.928 0.003 RESID 53 (P): C 178.185 178.185 178.234 -0.049 RESID 53 (P): CA 65.019 65.019 64.490 0.529 RESID 53 (P): CB 30.516 30.516 31.715 -1.199 RESID 54 (E): N 120.653 120.653 118.029 2.624 RESID 54 (E): HA 4.016 4.016 4.023 -0.007 RESID 54 (E): C 178.608 178.608 177.897 0.711 RESID 54 (E): CA 59.472 59.472 58.962 0.510 RESID 54 (E): CB 27.419 27.419 29.258 -1.839 RESID 55 (A): N 124.380 124.380 121.289 3.091 RESID 55 (A): HA 4.323 4.323 3.998 0.325 RESID 55 (A): C 181.502 181.502 179.324 2.178 RESID 55 (A): CA 54.780 54.780 54.964 -0.184 RESID 55 (A): CB 18.401 18.401 18.243 0.158 RESID 56 (G): N 105.673 105.673 106.688 -1.015 RESID 56 (G): C 174.278 174.278 176.191 -1.913 RESID 56 (G): CA 46.879 46.879 46.857 0.022 RESID 57 (V): N 122.685 122.685 123.005 -0.320 RESID 57 (V): HA 3.322 3.322 3.583 -0.261 RESID 57 (V): C 177.134 177.134 177.642 -0.508 RESID 57 (V): CA 67.396 67.396 66.246 1.150 RESID 57 (V): CB 31.769 31.769 31.589 0.180 RESID 58 (A): N 119.580 119.580 122.342 -2.762 RESID 58 (A): HA 4.094 4.094 4.228 -0.134 RESID 58 (A): C 180.788 180.788 179.655 1.133 RESID 58 (A): CA 55.053 55.053 55.171 -0.118 RESID 58 (A): CB 17.854 17.854 18.314 -0.460 RESID 59 (L): N 119.723 119.723 120.296 -0.573 RESID 59 (L): HA 4.258 4.258 4.021 0.237 RESID 59 (L): C 178.024 178.024 178.647 -0.623 RESID 59 (L): CA 57.710 57.710 57.903 -0.193 RESID 59 (L): CB 41.701 41.701 42.015 -0.314 RESID 60 (L): N 117.978 117.978 118.184 -0.206 RESID 60 (L): HA 3.857 3.857 3.807 0.050 RESID 60 (L): C 178.851 178.851 178.910 -0.059 RESID 60 (L): CA 57.644 57.644 58.094 -0.450 RESID 60 (L): CB 40.288 40.288 41.518 -1.230 RESID 61 (E): N 119.906 119.906 119.073 0.833 RESID 61 (E): HA 4.491 4.491 4.071 0.420 RESID 61 (E): C 179.519 179.519 178.535 0.984 RESID 61 (E): CA 58.742 58.742 59.212 -0.470 RESID 61 (E): CB 28.813 28.813 28.934 -0.121 RESID 62 (K): N 122.015 122.015 121.123 0.892 RESID 62 (K): HA 4.128 4.128 4.076 0.052 RESID 62 (K): C 179.843 179.843 178.994 0.849 RESID 62 (K): CA 59.337 59.337 59.363 -0.026 RESID 62 (K): CB 31.647 31.647 32.383 -0.736 RESID 63 (I): N 120.882 120.882 119.338 1.544 RESID 63 (I): HA 3.496 3.496 3.715 -0.219 RESID 63 (I): C 177.761 177.761 177.447 0.314 RESID 63 (I): CA 65.182 65.182 64.733 0.449 RESID 63 (I): CB 37.386 37.386 37.979 -0.593 RESID 64 (W): N 120.279 120.279 121.774 -1.495 RESID 64 (W): HA 4.484 4.484 4.026 0.458 RESID 64 (W): C 177.056 177.056 177.800 -0.744 RESID 64 (W): CA 59.094 59.094 60.432 -1.338 RESID 64 (W): CB 29.635 29.635 29.787 -0.152 RESID 65 (T): N 109.483 109.483 113.805 -4.322 RESID 65 (T): HA 3.744 3.744 3.638 0.106 RESID 65 (T): C 176.224 176.224 175.714 0.510 RESID 65 (T): CA 65.568 65.568 64.792 0.776 RESID 65 (T): CB 69.308 69.308 68.611 0.697 RESID 66 (M): N 117.791 117.791 118.744 -0.953 RESID 66 (M): HA 4.110 4.110 4.311 -0.201 RESID 66 (M): C 177.782 177.782 177.850 -0.068 RESID 66 (M): CA 58.304 58.304 58.812 -0.508 RESID 66 (M): CB 34.040 34.040 33.812 0.228 RESID 67 (I): N 109.871 109.871 114.720 -4.849 RESID 67 (I): HA 4.642 4.642 4.240 0.402 RESID 67 (I): C 176.713 176.713 176.159 0.554 RESID 67 (I): CA 61.174 61.174 62.149 -0.975 RESID 67 (I): CB 39.813 39.813 37.581 2.232 RESID 68 (E): N 121.972 121.972 120.368 1.604 RESID 68 (E): HA 2.748 2.748 3.787 -1.039 RESID 68 (E): C 175.855 175.855 177.221 -1.366 RESID 68 (E): CA 58.291 58.291 57.229 1.062 RESID 68 (E): CB 28.492 28.492 27.363 1.129 RESID 69 (N): N 114.338 114.338 117.620 -3.282 RESID 69 (N): HA 4.580 4.580 4.408 0.172 RESID 69 (N): C 175.904 175.904 177.029 -1.125 RESID 69 (N): CA 54.597 54.597 56.078 -1.481 RESID 69 (N): CB 38.323 38.323 38.575 -0.252 RESID 70 (E): N 116.936 116.936 116.648 0.288 RESID 70 (E): HA 4.548 4.548 4.590 -0.042 RESID 70 (E): C 174.941 174.941 174.989 -0.048 RESID 70 (E): CA 55.983 55.983 55.630 0.353 RESID 70 (E): CB 31.348 31.348 31.441 -0.093 RESID 71 (A): N 122.966 122.966 122.492 0.474 RESID 71 (A): HA 5.246 5.246 5.229 0.017 RESID 71 (A): C 173.907 173.907 175.494 -1.587 RESID 71 (A): CA 50.818 50.818 50.305 0.513 RESID 71 (A): CB 24.060 24.060 21.937 2.123 RESID 72 (N): N 115.820 115.820 120.252 -4.432 RESID 72 (N): HA 5.441 5.441 5.350 0.091 RESID 72 (N): C 174.137 174.137 174.782 -0.645 RESID 72 (N): CA 51.659 51.659 51.830 -0.171 RESID 72 (N): CB 42.186 42.186 41.312 0.874 RESID 73 (R): N 118.340 118.340 125.177 -6.837 RESID 73 (R): HA 4.778 4.778 3.779 0.999 RESID 73 (R): C 174.674 174.674 175.049 -0.375 RESID 73 (R): CA 54.869 54.869 57.049 -2.180 RESID 73 (R): CB 32.125 32.125 29.409 2.716 RESID 74 (D): N 124.007 124.007 126.868 -2.861 RESID 74 (D): HA 4.542 4.542 4.528 0.014 RESID 74 (D): C 175.935 175.935 175.539 0.396 RESID 74 (D): CA 55.397 55.397 55.952 -0.555 RESID 74 (D): CB 42.220 42.220 41.805 0.415 RESID 75 (K): N 116.482 116.482 119.231 -2.749 RESID 75 (K): HA 4.445 4.445 4.536 -0.091 RESID 75 (K): C 175.135 175.135 175.384 -0.249 RESID 75 (K): CA 54.785 54.785 54.801 -0.016 RESID 75 (K): CB 35.475 35.475 34.504 0.971 RESID 76 (E): N 120.126 120.126 126.086 -5.960 RESID 76 (E): HA 3.908 3.908 4.354 -0.446 RESID 76 (E): C 173.204 173.204 174.981 -1.777 RESID 76 (E): CA 55.524 55.524 54.147 1.377 RESID 76 (E): CB 27.511 27.511 28.820 -1.309 RESID 77 (P): HA 4.777 4.777 4.789 -0.012 RESID 77 (P): C 174.933 174.933 176.153 -1.220 RESID 77 (P): CA 63.422 63.422 62.837 0.585 RESID 77 (P): CB 32.391 32.391 32.255 0.136 RESID 78 (N): N 119.292 119.292 121.431 -2.139 RESID 78 (N): HA 5.093 5.093 4.965 0.128 RESID 78 (N): C 172.876 172.876 173.713 -0.837 RESID 78 (N): CA 51.928 51.928 52.275 -0.347 RESID 78 (N): CB 42.017 42.017 42.244 -0.227 RESID 79 (F): N 125.023 125.023 125.287 -0.264 RESID 79 (F): HA 5.423 5.423 5.227 0.196 RESID 79 (F): C 174.552 174.552 174.865 -0.313 RESID 79 (F): CA 55.210 55.210 57.373 -2.163 RESID 79 (F): CB 40.109 40.109 40.070 0.039 RESID 80 (E): N 128.920 128.920 128.266 0.654 RESID 80 (E): HA 4.208 4.208 4.265 -0.057 RESID 80 (E): C 175.538 175.538 175.785 -0.247 RESID 80 (E): CA 55.724 55.724 55.981 -0.257 RESID 80 (E): CB 32.135 32.135 31.495 0.640 RESID 81 (G): N 116.695 116.695 115.626 1.069 RESID 81 (G): C 173.950 173.950 174.165 -0.215 RESID 81 (G): CA 46.967 46.967 45.422 1.545 RESID 82 (R): N 124.481 124.481 112.096 12.385 RESID 82 (R): HA 4.539 4.539 3.514 1.025 RESID 82 (R): C 173.437 173.437 173.828 -0.391 RESID 82 (R): CA 55.156 55.156 57.494 -2.338 RESID 82 (R): CB 30.255 30.255 29.050 1.205 RESID 83 (Y): N 114.539 114.539 115.623 -1.084 RESID 83 (Y): HA 5.948 5.948 5.477 0.471 RESID 83 (Y): C 175.909 175.909 174.929 0.980 RESID 83 (Y): CA 56.057 56.057 56.505 -0.449 RESID 83 (Y): CB 42.999 42.999 42.299 0.700 RESID 84 (V): N 118.812 118.812 123.016 -4.204 RESID 84 (V): HA 4.867 4.867 5.063 -0.196 RESID 84 (V): C 174.982 174.982 175.260 -0.278 RESID 84 (V): CA 61.235 61.235 60.587 0.648 RESID 84 (V): CB 32.491 32.491 32.091 0.400 RESID 85 (N): N 124.630 124.630 124.137 0.493 RESID 85 (N): HA 6.004 6.004 6.224 -0.220 RESID 85 (N): C 175.392 175.392 173.551 1.841 RESID 85 (N): CA 52.596 52.596 51.364 1.232 RESID 85 (N): CB 44.206 44.206 43.050 1.156 RESID 86 (M): N 118.969 118.969 119.518 -0.549 RESID 86 (M): HA 4.640 4.640 4.834 -0.194 RESID 86 (M): C 172.378 172.378 173.634 -1.256 RESID 86 (M): CA 56.158 56.158 55.087 1.071 RESID 86 (M): CB 39.138 39.138 36.880 2.258 RESID 87 (L): N 131.886 131.886 126.642 5.244 RESID 87 (L): HA 5.381 5.381 5.143 0.238 RESID 87 (L): C 176.003 176.003 175.621 0.382 RESID 87 (L): CA 54.130 54.130 53.532 0.598 RESID 87 (L): CB 44.473 44.473 44.520 -0.047 RESID 88 (V): N 121.165 121.165 119.048 2.117 RESID 88 (V): HA 5.510 5.510 4.941 0.569 RESID 88 (V): C 173.666 173.666 174.708 -1.042 RESID 88 (V): CA 58.600 58.600 59.232 -0.632 RESID 88 (V): CB 34.793 34.793 34.230 0.563 RESID 89 (T): N 111.786 111.786 120.667 -8.881 RESID 89 (T): HA 4.720 4.720 4.298 0.422 RESID 89 (T): C 171.898 171.898 172.252 -0.354 RESID 89 (T): CA 57.985 57.985 59.645 -1.660 RESID 89 (T): CB 69.113 69.113 69.303 -0.190 RESID 90 (P): HA 4.583 4.583 4.860 -0.277 RESID 90 (P): C 177.403 177.403 176.905 0.498 RESID 90 (P): CA 63.531 63.531 62.538 0.993 RESID 90 (P): CB 32.043 32.043 32.520 -0.477 RESID 91 (K): N 123.696 123.696 121.837 1.859 RESID 91 (K): HA 4.111 4.111 4.273 -0.162 RESID 91 (K): C 176.568 176.568 177.017 -0.449 RESID 91 (K): CA 57.208 57.208 57.194 0.014 RESID 91 (K): CB 33.183 33.183 32.128 1.055 RESID 92 (K): N 122.054 122.054 117.808 4.246 RESID 92 (K): HA 4.316 4.316 4.568 -0.252 RESID 92 (K): C 175.956 175.956 176.483 -0.527 RESID 92 (K): CA 55.942 55.942 54.822 1.120 RESID 92 (K): CB 33.000 33.000 31.181 1.819 RESID 93 (A): N 126.278 126.278 122.437 3.841 RESID 93 (A): HA 4.341 4.341 4.163 0.178 RESID 93 (A): C 177.592 177.592 178.139 -0.547 RESID 93 (A): CA 52.279 52.279 52.995 -0.716 RESID 93 (A): CB 19.332 19.332 18.132 1.200 RESID 94 (E): N 120.522 120.522 118.671 1.851 RESID 94 (E): HA 4.284 4.284 4.175 0.109 RESID 94 (E): C 177.041 177.041 177.151 -0.110 RESID 94 (E): CA 56.606 56.606 57.531 -0.925 RESID 94 (E): CB 30.353 30.353 29.948 0.405 RESID 95 (G): N 109.755 109.755 106.835 2.920 RESID 95 (G): C 173.939 173.939 173.298 0.641 RESID 95 (G): CA 45.168 45.168 44.910 0.258 N HA C CA CB H RESID 6 (I): 0.522 -0.085 -0.054 0.379 0.866 ----- RESID 7 (D): -1.091 -0.055 -0.999 -0.955 1.235 ----- RESID 8 (I): -1.402 -0.059 0.970 0.073 0.045 ----- RESID 9 (K): 0.461 -0.014 -0.562 -1.416 0.128 ----- RESID 10 (E): -1.232 0.266 0.369 -0.445 1.919 ----- RESID 11 (I): -0.480 0.248 -0.604 -0.277 1.107 ----- RESID 12 (K): -0.959 -0.086 0.688 -0.063 0.069 ----- RESID 13 (L): -3.532 0.054 0.253 0.278 0.137 ----- RESID 14 (S): 3.486 0.023 -0.242 -0.845 -1.387 ----- RESID 15 (V): 0.073 -0.091 -0.570 -0.071 -0.176 ----- RESID 16 (K): 0.217 0.099 0.101 -0.952 0.806 ----- RESID 17 (I): 1.821 -0.089 -1.489 1.336 -1.265 ----- RESID 18 (A): 1.627 -0.129 1.427 0.384 -0.498 ----- RESID 19 (Q): ----- -0.233 ----- 0.226 -0.179 ----- RESID 20 (N): ----- -0.107 -0.139 0.051 0.269 ----- RESID 21 (D): -0.622 0.270 0.178 -0.006 -0.018 ----- RESID 22 (I): 1.848 -0.208 -0.494 1.108 -0.222 ----- RESID 23 (N): -1.961 -0.240 0.326 -0.880 -1.543 ----- RESID 24 (Y): -1.861 0.115 0.220 -1.215 -0.409 ----- RESID 25 (K): -0.065 0.106 0.053 -0.668 -0.395 ----- RESID 26 (V): -0.364 -0.153 -0.600 1.055 0.015 ----- RESID 27 (K): 1.110 0.019 0.484 0.478 -0.399 ----- RESID 28 (H): -1.455 -0.500 0.156 -0.326 -0.371 ----- RESID 29 (A): -0.838 -0.162 -0.085 0.612 1.132 ----- RESID 30 (L): -0.444 0.126 1.030 0.524 -0.208 ----- RESID 31 (E): 0.920 0.129 0.729 -0.624 0.184 ----- RESID 32 (F): 0.859 0.255 1.481 -2.562 -1.436 ----- RESID 33 (L): 0.803 0.264 1.555 0.563 0.012 ----- RESID 34 (E): 4.177 0.136 0.192 0.287 0.106 ----- RESID 35 (Q): 0.978 0.255 -0.112 -1.020 -0.242 ----- RESID 36 (G): 1.928 ----- 0.518 0.392 ----- ----- RESID 37 (K): 1.244 -0.376 -1.652 0.178 -1.931 ----- RESID 38 (H): -0.261 -0.063 1.165 -0.438 0.043 ----- RESID 39 (V): -0.313 0.063 -0.990 0.355 1.705 ----- RESID 40 (R): 1.476 0.037 0.387 -0.038 0.839 ----- RESID 41 (F): -0.845 0.054 0.722 -0.184 2.521 ----- RESID 42 (R): -2.564 0.092 0.289 -0.082 0.642 ----- RESID 43 (V): 2.046 -0.357 1.789 0.659 -2.980 ----- RESID 44 (F): -1.587 0.028 0.072 0.861 -1.333 ----- RESID 45 (L): -0.414 0.056 -1.537 -0.081 -0.550 ----- RESID 46 (K): ----- -0.074 ----- -0.890 2.622 ----- RESID 47 (G): ----- ----- ----- 2.067 ----- ----- RESID 48 (R): ----- 0.521 0.184 -1.461 0.437 ----- RESID 49 (E): -0.124 -0.021 -0.591 -1.129 0.367 ----- RESID 50 (M): -0.766 -0.064 -1.448 -0.983 -0.026 ----- RESID 51 (A): -0.454 0.148 -0.119 -0.769 0.010 ----- RESID 52 (T): -6.837 0.278 1.459 -1.873 0.238 ----- RESID 53 (P): ----- 0.003 -0.049 0.529 -1.199 ----- RESID 54 (E): 2.624 -0.007 0.711 0.510 -1.839 ----- RESID 55 (A): 3.091 0.325 2.178 -0.184 0.158 ----- RESID 56 (G): -1.015 ----- -1.913 0.022 ----- ----- RESID 57 (V): -0.320 -0.261 -0.508 1.150 0.180 ----- RESID 58 (A): -2.762 -0.134 1.133 -0.118 -0.460 ----- RESID 59 (L): -0.573 0.237 -0.623 -0.193 -0.314 ----- RESID 60 (L): -0.206 0.050 -0.059 -0.450 -1.230 ----- RESID 61 (E): 0.833 0.420 0.984 -0.470 -0.121 ----- RESID 62 (K): 0.892 0.052 0.849 -0.026 -0.736 ----- RESID 63 (I): 1.544 -0.219 0.314 0.449 -0.593 ----- RESID 64 (W): -1.495 0.458 -0.744 -1.338 -0.152 ----- RESID 65 (T): -4.322 0.106 0.510 0.776 0.697 ----- RESID 66 (M): -0.953 -0.201 -0.068 -0.508 0.228 ----- RESID 67 (I): -4.849 0.402 0.554 -0.975 2.232 ----- RESID 68 (E): 1.604 -1.039 -1.366 1.062 1.129 ----- RESID 69 (N): -3.282 0.172 -1.125 -1.481 -0.252 ----- RESID 70 (E): 0.288 -0.042 -0.048 0.353 -0.093 ----- RESID 71 (A): 0.474 0.017 -1.587 0.513 2.123 ----- RESID 72 (N): -4.432 0.091 -0.645 -0.171 0.874 ----- RESID 73 (R): -6.837 0.999 -0.375 -2.180 2.716 ----- RESID 74 (D): -2.861 0.014 0.396 -0.555 0.415 ----- RESID 75 (K): -2.749 -0.091 -0.249 -0.016 0.971 ----- RESID 76 (E): -5.960 -0.446 -1.777 1.377 -1.309 ----- RESID 77 (P): ----- -0.012 -1.220 0.585 0.136 ----- RESID 78 (N): -2.139 0.128 -0.837 -0.347 -0.227 ----- RESID 79 (F): -0.264 0.196 -0.313 -2.163 0.039 ----- RESID 80 (E): 0.654 -0.057 -0.247 -0.257 0.640 ----- RESID 81 (G): 1.069 ----- -0.215 1.545 ----- ----- RESID 82 (R): 12.385 1.025 -0.391 -2.338 1.205 ----- RESID 83 (Y): -1.084 0.471 0.980 -0.449 0.700 ----- RESID 84 (V): -4.204 -0.196 -0.278 0.648 0.400 ----- RESID 85 (N): 0.493 -0.220 1.841 1.232 1.156 ----- RESID 86 (M): -0.549 -0.194 -1.256 1.071 2.258 ----- RESID 87 (L): 5.244 0.238 0.382 0.598 -0.047 ----- RESID 88 (V): 2.117 0.569 -1.042 -0.632 0.563 ----- RESID 89 (T): -8.881 0.422 -0.354 -1.660 -0.190 ----- RESID 90 (P): ----- -0.277 0.498 0.993 -0.477 ----- RESID 91 (K): 1.859 -0.162 -0.449 0.014 1.055 ----- RESID 92 (K): 4.246 -0.252 -0.527 1.120 1.819 ----- RESID 93 (A): 3.841 0.178 -0.547 -0.716 1.200 ----- RESID 94 (E): 1.851 0.109 -0.110 -0.925 0.405 ----- RESID 95 (G): 2.920 ----- 0.641 0.258 ----- ----- DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 83 Average Difference: 0.197 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 91 Average Difference: -0.052 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 88 Average Difference: 0.023 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 91 Average Difference: 0.121 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 86 Average Difference: -0.178 +/- 1.051 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 122.863 0.426 RESID 5 (V): HA 4.019 4.019 4.184 -0.165 RESID 5 (V): C 175.799 175.799 175.901 -0.102 RESID 5 (V): CA 62.120 62.120 61.784 0.336 RESID 5 (V): CB 32.757 32.757 32.807 -0.050 RESID 6 (I): N 126.794 126.794 125.923 0.871 RESID 6 (I): HA 3.967 3.967 3.939 0.028 RESID 6 (I): C 175.103 175.103 175.092 0.011 RESID 6 (I): CA 60.227 60.227 61.190 -0.963 RESID 6 (I): CB 38.565 38.565 37.978 0.587 RESID 7 (D): N 127.797 127.797 128.741 -0.944 RESID 7 (D): HA 4.544 4.544 4.635 -0.091 RESID 7 (D): C 174.000 174.000 174.768 -0.768 RESID 7 (D): CA 53.591 53.591 53.895 -0.304 RESID 7 (D): CB 42.152 42.152 41.750 0.402 RESID 8 (I): N 122.764 122.764 124.164 -1.400 RESID 8 (I): HA 4.320 4.320 4.173 0.147 RESID 8 (I): C 176.337 176.337 175.094 1.243 RESID 8 (I): CA 60.176 60.176 60.044 0.132 RESID 8 (I): CB 39.542 39.542 40.784 -1.242 RESID 9 (K): N 127.990 127.990 125.808 2.182 RESID 9 (K): HA 4.322 4.322 4.394 -0.072 RESID 9 (K): C 174.759 174.759 175.198 -0.439 RESID 9 (K): CA 52.315 52.315 53.870 -1.555 RESID 9 (K): CB 32.902 32.902 33.418 -0.516 RESID 10 (E): N 123.021 123.021 123.680 -0.659 RESID 10 (E): HA 5.135 5.135 4.759 0.376 RESID 10 (E): C 176.215 176.215 175.628 0.587 RESID 10 (E): CA 54.902 54.902 55.164 -0.262 RESID 10 (E): CB 32.037 32.037 30.736 1.301 RESID 11 (I): N 126.526 126.526 126.878 -0.352 RESID 11 (I): HA 4.335 4.335 4.086 0.249 RESID 11 (I): C 174.334 174.334 174.774 -0.440 RESID 11 (I): CA 60.310 60.310 60.593 -0.282 RESID 11 (I): CB 39.826 39.826 38.317 1.509 RESID 12 (K): N 128.164 128.164 129.675 -1.511 RESID 12 (K): HA 5.345 5.345 5.167 0.178 RESID 12 (K): C 176.378 176.378 175.782 0.596 RESID 12 (K): CA 55.940 55.940 56.074 -0.134 RESID 12 (K): CB 34.056 34.056 33.525 0.531 RESID 13 (L): N 121.881 121.881 126.316 -4.435 RESID 13 (L): HA 4.954 4.954 4.872 0.082 RESID 13 (L): C 175.137 175.137 175.015 0.122 RESID 13 (L): CA 53.974 53.974 53.616 0.358 RESID 13 (L): CB 46.284 46.284 46.422 -0.138 RESID 14 (S): N 115.759 115.759 112.663 3.096 RESID 14 (S): HA 4.889 4.889 5.145 -0.256 RESID 14 (S): C 173.993 173.993 175.491 -1.498 RESID 14 (S): CA 56.052 56.052 56.692 -0.640 RESID 14 (S): CB 64.775 64.775 66.444 -1.669 RESID 15 (V): N 120.993 120.993 121.448 -0.455 RESID 15 (V): HA 3.734 3.734 3.801 -0.067 RESID 15 (V): C 176.964 176.964 176.494 0.470 RESID 15 (V): CA 65.427 65.427 65.345 0.082 RESID 15 (V): CB 31.785 31.785 31.838 -0.053 RESID 16 (K): N 118.897 118.897 116.259 2.638 RESID 16 (K): HA 4.401 4.401 4.275 0.126 RESID 16 (K): C 175.489 175.489 176.465 -0.976 RESID 16 (K): CA 55.155 55.155 55.409 -0.254 RESID 16 (K): CB 30.929 30.929 31.829 -0.900 RESID 17 (I): N 122.247 122.247 121.993 0.254 RESID 17 (I): HA 4.185 4.185 3.962 0.223 RESID 17 (I): C 173.426 173.426 175.295 -1.869 RESID 17 (I): CA 61.276 61.276 61.116 0.160 RESID 17 (I): CB 39.080 39.080 38.888 0.192 RESID 18 (A): N 129.434 129.434 128.732 0.702 RESID 18 (A): HA 4.479 4.479 4.505 -0.026 RESID 18 (A): C 179.130 179.130 177.903 1.227 RESID 18 (A): CA 51.437 51.437 51.271 0.166 RESID 18 (A): CB 19.909 19.909 20.812 -0.903 RESID 19 (Q): HA 3.797 3.797 4.033 -0.236 RESID 19 (Q): CA 59.231 59.231 58.892 0.339 RESID 19 (Q): CB 28.175 28.175 28.291 -0.116 RESID 20 (N): HA 4.430 4.430 4.466 -0.036 RESID 20 (N): C 177.272 177.272 177.409 -0.137 RESID 20 (N): CA 56.184 56.184 56.192 -0.008 RESID 20 (N): CB 37.453 37.453 36.981 0.472 RESID 21 (D): N 119.132 119.132 121.096 -1.964 RESID 21 (D): HA 4.798 4.798 4.501 0.297 RESID 21 (D): C 178.707 178.707 178.453 0.254 RESID 21 (D): CA 56.886 56.886 57.044 -0.158 RESID 21 (D): CB 40.665 40.665 40.859 -0.194 RESID 22 (I): N 122.030 122.030 120.365 1.665 RESID 22 (I): HA 3.418 3.418 3.641 -0.223 RESID 22 (I): C 177.454 177.454 177.971 -0.517 RESID 22 (I): CA 66.726 66.726 65.188 1.538 RESID 22 (I): CB 37.566 37.566 37.667 -0.101 RESID 23 (N): N 116.728 116.728 118.516 -1.788 RESID 23 (N): HA 4.213 4.213 4.440 -0.227 RESID 23 (N): C 178.260 178.260 177.873 0.387 RESID 23 (N): CA 56.274 56.274 56.941 -0.667 RESID 23 (N): CB 37.208 37.208 38.737 -1.529 RESID 24 (Y): N 119.864 119.864 121.750 -1.886 RESID 24 (Y): HA 4.293 4.293 4.206 0.087 RESID 24 (Y): C 177.719 177.719 177.331 0.388 RESID 24 (Y): CA 61.048 61.048 61.715 -0.667 RESID 24 (Y): CB 38.283 38.283 38.650 -0.367 RESID 25 (K): N 119.730 119.730 118.634 1.096 RESID 25 (K): HA 4.111 4.111 3.946 0.165 RESID 25 (K): C 179.152 179.152 179.130 0.022 RESID 25 (K): CA 59.162 59.162 58.767 0.395 RESID 25 (K): CB 32.294 32.294 32.270 0.024 RESID 26 (V): N 119.387 119.387 116.442 2.945 RESID 26 (V): HA 3.620 3.620 3.967 -0.347 RESID 26 (V): C 177.017 177.017 177.790 -0.773 RESID 26 (V): CA 67.661 67.661 66.324 1.337 RESID 26 (V): CB 31.550 31.550 30.514 1.036 RESID 27 (K): N 120.420 120.420 120.509 -0.089 RESID 27 (K): HA 3.946 3.946 3.961 -0.015 RESID 27 (K): C 179.458 179.458 179.149 0.309 RESID 27 (K): CA 59.878 59.878 59.865 0.013 RESID 27 (K): CB 31.848 31.848 31.943 -0.095 RESID 28 (H): N 118.160 118.160 118.794 -0.634 RESID 28 (H): HA 4.187 4.187 4.602 -0.415 RESID 28 (H): C 177.085 177.085 177.591 -0.506 RESID 28 (H): CA 57.885 57.885 58.406 -0.521 RESID 28 (H): CB 29.756 29.756 30.287 -0.531 RESID 29 (A): N 120.579 120.579 122.241 -1.662 RESID 29 (A): HA 3.998 3.998 4.244 -0.246 RESID 29 (A): C 179.299 179.299 179.685 -0.386 RESID 29 (A): CA 55.567 55.567 55.294 0.273 RESID 29 (A): CB 19.449 19.449 18.393 1.056 RESID 30 (L): N 117.262 117.262 118.717 -1.455 RESID 30 (L): HA 4.075 4.075 3.897 0.178 RESID 30 (L): C 180.017 180.017 179.151 0.866 RESID 30 (L): CA 58.232 58.232 58.066 0.165 RESID 30 (L): CB 41.326 41.326 41.422 -0.096 RESID 31 (E): N 120.625 120.625 119.706 0.919 RESID 31 (E): HA 4.068 4.068 3.841 0.227 RESID 31 (E): C 179.572 179.572 179.319 0.253 RESID 31 (E): CA 59.275 59.275 59.296 -0.021 RESID 31 (E): CB 28.975 28.975 29.106 -0.131 RESID 32 (F): N 118.245 118.245 118.129 0.116 RESID 32 (F): HA 4.526 4.526 4.299 0.227 RESID 32 (F): C 179.123 179.123 177.636 1.487 RESID 32 (F): CA 58.697 58.697 61.488 -2.791 RESID 32 (F): CB 37.252 37.252 38.793 -1.541 RESID 33 (L): N 121.684 121.684 121.122 0.562 RESID 33 (L): HA 4.591 4.591 4.317 0.274 RESID 33 (L): C 181.655 181.655 180.107 1.548 RESID 33 (L): CA 58.172 58.172 57.688 0.484 RESID 33 (L): CB 41.692 41.692 41.624 0.068 RESID 34 (E): N 122.046 122.046 118.581 3.465 RESID 34 (E): HA 4.152 4.152 4.132 0.020 RESID 34 (E): C 178.237 178.237 178.522 -0.285 RESID 34 (E): CA 59.146 59.146 58.714 0.432 RESID 34 (E): CB 29.234 29.234 29.056 0.178 RESID 35 (Q): N 115.697 115.697 116.503 -0.806 RESID 35 (Q): HA 4.387 4.387 4.283 0.104 RESID 35 (Q): C 176.456 176.456 176.742 -0.286 RESID 35 (Q): CA 55.686 55.686 56.027 -0.341 RESID 35 (Q): CB 29.196 29.196 29.146 0.050 RESID 36 (G): N 108.291 108.291 106.488 1.803 RESID 36 (G): C 174.673 174.673 174.245 0.428 RESID 36 (G): CA 45.527 45.527 45.149 0.378 RESID 37 (K): N 120.464 120.464 119.544 0.920 RESID 37 (K): HA 4.497 4.497 4.591 -0.094 RESID 37 (K): C 174.580 174.580 175.902 -1.322 RESID 37 (K): CA 55.089 55.089 55.410 -0.321 RESID 37 (K): CB 32.745 32.745 34.247 -1.502 RESID 38 (H): N 116.878 116.878 116.577 0.301 RESID 38 (H): HA 5.019 5.019 4.977 0.042 RESID 38 (H): C 175.268 175.268 174.013 1.255 RESID 38 (H): CA 54.150 54.150 54.601 -0.451 RESID 38 (H): CB 32.877 32.877 33.194 -0.317 RESID 39 (V): N 119.782 119.782 120.327 -0.545 RESID 39 (V): HA 4.796 4.796 4.934 -0.138 RESID 39 (V): C 173.320 173.320 174.358 -1.038 RESID 39 (V): CA 60.766 60.766 60.450 0.316 RESID 39 (V): CB 35.433 35.433 33.907 1.526 RESID 40 (R): N 128.358 128.358 127.468 0.890 RESID 40 (R): HA 5.115 5.115 4.969 0.146 RESID 40 (R): C 175.659 175.659 174.939 0.720 RESID 40 (R): CA 53.822 53.822 54.066 -0.244 RESID 40 (R): CB 33.007 33.007 32.295 0.712 RESID 41 (F): N 126.396 126.396 127.438 -1.042 RESID 41 (F): HA 5.178 5.178 5.199 -0.021 RESID 41 (F): C 176.107 176.107 175.431 0.676 RESID 41 (F): CA 57.696 57.696 57.639 0.057 RESID 41 (F): CB 42.046 42.046 39.688 2.358 RESID 42 (R): N 120.641 120.641 124.726 -4.085 RESID 42 (R): HA 5.539 5.539 5.321 0.218 RESID 42 (R): C 175.010 175.010 174.522 0.488 RESID 42 (R): CA 54.695 54.695 54.759 -0.064 RESID 42 (R): CB 34.374 34.374 33.876 0.498 RESID 43 (V): N 125.565 125.565 123.139 2.426 RESID 43 (V): HA 4.665 4.665 5.274 -0.609 RESID 43 (V): C 175.325 175.325 173.861 1.464 RESID 43 (V): CA 60.816 60.816 59.520 1.296 RESID 43 (V): CB 32.983 32.983 35.138 -2.155 RESID 44 (F): N 128.291 128.291 129.682 -1.391 RESID 44 (F): HA 4.618 4.618 4.529 0.089 RESID 44 (F): C 174.477 174.477 173.780 0.697 RESID 44 (F): CA 56.148 56.148 56.339 -0.191 RESID 44 (F): CB 39.941 39.941 41.269 -1.328 RESID 45 (L): N 128.360 128.360 127.664 0.696 RESID 45 (L): HA 4.391 4.391 4.371 0.020 RESID 45 (L): C 174.342 174.342 176.235 -1.893 RESID 45 (L): CA 53.586 53.586 53.791 -0.205 RESID 45 (L): CB 41.113 41.113 42.193 -1.080 RESID 46 (K): HA 4.092 4.092 4.012 0.080 RESID 46 (K): CA 55.079 55.079 58.259 -3.180 RESID 46 (K): CB 34.295 34.295 32.930 1.365 RESID 47 (G): CA 46.813 46.813 45.511 1.302 RESID 48 (R): HA 4.200 4.200 4.472 -0.272 RESID 48 (R): C 178.069 178.069 176.805 1.264 RESID 48 (R): CA 57.862 57.862 56.822 1.040 RESID 48 (R): CB 29.444 29.444 30.416 -0.973 RESID 49 (E): N 119.779 119.779 117.475 2.304 RESID 49 (E): HA 4.053 4.053 4.222 -0.169 RESID 49 (E): C 178.227 178.227 176.046 2.181 RESID 49 (E): CA 57.436 57.436 57.164 0.272 RESID 49 (E): CB 29.745 29.745 29.017 0.728 RESID 50 (M): N 116.370 116.370 118.429 -2.059 RESID 50 (M): HA 4.024 4.024 4.272 -0.248 RESID 50 (M): C 175.912 175.912 177.880 -1.968 RESID 50 (M): CA 56.664 56.664 56.743 -0.079 RESID 50 (M): CB 32.033 32.033 33.362 -1.329 RESID 51 (A): N 118.880 118.880 119.530 -0.650 RESID 51 (A): HA 4.344 4.344 3.910 0.434 RESID 51 (A): C 177.746 177.746 177.688 0.058 RESID 51 (A): CA 52.391 52.391 53.959 -1.568 RESID 51 (A): CB 19.443 19.443 17.619 1.824 RESID 52 (T): N 108.299 108.299 113.408 -5.109 RESID 52 (T): HA 4.869 4.869 4.584 0.285 RESID 52 (T): C 173.933 173.933 173.018 0.915 RESID 52 (T): CA 57.554 57.554 58.931 -1.377 RESID 52 (T): CB 69.479 69.479 70.123 -0.644 RESID 53 (P): HA 3.931 3.931 4.363 -0.432 RESID 53 (P): C 178.185 178.185 177.871 0.314 RESID 53 (P): CA 65.019 65.019 63.838 1.181 RESID 53 (P): CB 30.516 30.516 31.666 -1.151 RESID 54 (E): N 120.653 120.653 119.267 1.386 RESID 54 (E): HA 4.016 4.016 3.994 0.022 RESID 54 (E): C 178.608 178.608 178.043 0.565 RESID 54 (E): CA 59.472 59.472 59.176 0.296 RESID 54 (E): CB 27.419 27.419 28.314 -0.895 RESID 55 (A): N 124.380 124.380 121.812 2.568 RESID 55 (A): HA 4.323 4.323 4.116 0.207 RESID 55 (A): C 181.502 181.502 179.829 1.673 RESID 55 (A): CA 54.780 54.780 54.919 -0.139 RESID 55 (A): CB 18.401 18.401 18.021 0.380 RESID 56 (G): N 105.673 105.673 107.128 -1.455 RESID 56 (G): C 174.278 174.278 176.331 -2.053 RESID 56 (G): CA 46.879 46.879 46.983 -0.104 RESID 57 (V): N 122.685 122.685 123.002 -0.317 RESID 57 (V): HA 3.322 3.322 3.675 -0.353 RESID 57 (V): C 177.134 177.134 177.557 -0.423 RESID 57 (V): CA 67.396 67.396 66.198 1.198 RESID 57 (V): CB 31.769 31.769 31.340 0.428 RESID 58 (A): N 119.580 119.580 122.474 -2.894 RESID 58 (A): HA 4.094 4.094 4.040 0.054 RESID 58 (A): C 180.788 180.788 179.697 1.091 RESID 58 (A): CA 55.053 55.053 55.318 -0.265 RESID 58 (A): CB 17.854 17.854 18.143 -0.289 RESID 59 (L): N 119.723 119.723 119.995 -0.272 RESID 59 (L): HA 4.258 4.258 4.000 0.258 RESID 59 (L): C 178.024 178.024 178.566 -0.542 RESID 59 (L): CA 57.710 57.710 58.026 -0.316 RESID 59 (L): CB 41.701 41.701 42.052 -0.351 RESID 60 (L): N 117.978 117.978 118.994 -1.016 RESID 60 (L): HA 3.857 3.857 3.818 0.039 RESID 60 (L): C 178.851 178.851 179.204 -0.353 RESID 60 (L): CA 57.644 57.644 58.121 -0.477 RESID 60 (L): CB 40.288 40.288 41.257 -0.969 RESID 61 (E): N 119.906 119.906 119.056 0.850 RESID 61 (E): HA 4.491 4.491 4.093 0.398 RESID 61 (E): C 179.519 179.519 179.196 0.323 RESID 61 (E): CA 58.742 58.742 59.372 -0.630 RESID 61 (E): CB 28.813 28.813 28.902 -0.089 RESID 62 (K): N 122.015 122.015 120.375 1.640 RESID 62 (K): HA 4.128 4.128 4.095 0.033 RESID 62 (K): C 179.843 179.843 179.143 0.700 RESID 62 (K): CA 59.337 59.337 59.229 0.108 RESID 62 (K): CB 31.647 31.647 32.394 -0.747 RESID 63 (I): N 120.882 120.882 119.236 1.646 RESID 63 (I): HA 3.496 3.496 3.730 -0.234 RESID 63 (I): C 177.761 177.761 178.137 -0.376 RESID 63 (I): CA 65.182 65.182 64.546 0.636 RESID 63 (I): CB 37.386 37.386 37.996 -0.610 RESID 64 (W): N 120.279 120.279 122.766 -2.487 RESID 64 (W): HA 4.484 4.484 4.124 0.360 RESID 64 (W): C 177.056 177.056 177.713 -0.657 RESID 64 (W): CA 59.094 59.094 60.463 -1.369 RESID 64 (W): CB 29.635 29.635 30.165 -0.530 RESID 65 (T): N 109.483 109.483 109.636 -0.153 RESID 65 (T): HA 3.744 3.744 3.900 -0.156 RESID 65 (T): C 176.224 176.224 175.902 0.322 RESID 65 (T): CA 65.568 65.568 64.202 1.366 RESID 65 (T): CB 69.308 69.308 68.449 0.859 RESID 66 (M): N 117.791 117.791 118.718 -0.927 RESID 66 (M): HA 4.110 4.110 4.295 -0.185 RESID 66 (M): C 177.782 177.782 177.650 0.132 RESID 66 (M): CA 58.304 58.304 57.947 0.357 RESID 66 (M): CB 34.040 34.040 33.504 0.536 RESID 67 (I): N 109.871 109.871 111.685 -1.814 RESID 67 (I): HA 4.642 4.642 4.410 0.232 RESID 67 (I): C 176.713 176.713 176.357 0.356 RESID 67 (I): CA 61.174 61.174 60.841 0.333 RESID 67 (I): CB 39.813 39.813 38.887 0.926 RESID 68 (E): N 121.972 121.972 121.195 0.777 RESID 68 (E): HA 2.748 2.748 3.013 -0.265 RESID 68 (E): C 175.855 175.855 177.329 -1.474 RESID 68 (E): CA 58.291 58.291 58.581 -0.290 RESID 68 (E): CB 28.492 28.492 28.029 0.463 RESID 69 (N): N 114.338 114.338 116.242 -1.904 RESID 69 (N): HA 4.580 4.580 4.325 0.255 RESID 69 (N): C 175.904 175.904 177.282 -1.378 RESID 69 (N): CA 54.597 54.597 55.393 -0.796 RESID 69 (N): CB 38.323 38.323 38.165 0.158 RESID 70 (E): N 116.936 116.936 116.555 0.381 RESID 70 (E): HA 4.548 4.548 4.591 -0.043 RESID 70 (E): C 174.941 174.941 175.189 -0.248 RESID 70 (E): CA 55.983 55.983 55.266 0.717 RESID 70 (E): CB 31.348 31.348 30.557 0.791 RESID 71 (A): N 122.966 122.966 122.581 0.385 RESID 71 (A): HA 5.246 5.246 5.188 0.058 RESID 71 (A): C 173.907 173.907 175.512 -1.605 RESID 71 (A): CA 50.818 50.818 50.500 0.318 RESID 71 (A): CB 24.060 24.060 22.493 1.567 RESID 72 (N): N 115.820 115.820 119.853 -4.033 RESID 72 (N): HA 5.441 5.441 5.379 0.062 RESID 72 (N): C 174.137 174.137 174.739 -0.602 RESID 72 (N): CA 51.659 51.659 51.858 -0.200 RESID 72 (N): CB 42.186 42.186 41.628 0.558 RESID 73 (R): N 118.340 118.340 122.979 -4.639 RESID 73 (R): HA 4.778 4.778 4.049 0.729 RESID 73 (R): C 174.674 174.674 175.244 -0.570 RESID 73 (R): CA 54.869 54.869 56.520 -1.651 RESID 73 (R): CB 32.125 32.125 30.053 2.072 RESID 74 (D): N 124.007 124.007 126.059 -2.052 RESID 74 (D): HA 4.542 4.542 4.487 0.055 RESID 74 (D): C 175.935 175.935 176.007 -0.072 RESID 74 (D): CA 55.397 55.397 56.056 -0.659 RESID 74 (D): CB 42.220 42.220 41.733 0.487 RESID 75 (K): N 116.482 116.482 116.276 0.206 RESID 75 (K): HA 4.445 4.445 4.438 0.007 RESID 75 (K): C 175.135 175.135 174.525 0.610 RESID 75 (K): CA 54.785 54.785 55.246 -0.461 RESID 75 (K): CB 35.475 35.475 34.248 1.226 RESID 76 (E): N 120.126 120.126 120.083 0.043 RESID 76 (E): HA 3.908 3.908 4.369 -0.461 RESID 76 (E): C 173.204 173.204 175.180 -1.976 RESID 76 (E): CA 55.524 55.524 54.505 1.019 RESID 76 (E): CB 27.511 27.511 29.015 -1.504 RESID 77 (P): HA 4.777 4.777 4.776 0.001 RESID 77 (P): C 174.933 174.933 176.061 -1.128 RESID 77 (P): CA 63.422 63.422 62.964 0.458 RESID 77 (P): CB 32.391 32.391 32.213 0.178 RESID 78 (N): N 119.292 119.292 120.428 -1.136 RESID 78 (N): HA 5.093 5.093 4.883 0.209 RESID 78 (N): C 172.876 172.876 173.088 -0.212 RESID 78 (N): CA 51.928 51.928 51.932 -0.004 RESID 78 (N): CB 42.017 42.017 40.896 1.121 RESID 79 (F): N 125.023 125.023 120.982 4.041 RESID 79 (F): HA 5.423 5.423 5.158 0.265 RESID 79 (F): C 174.552 174.552 174.867 -0.315 RESID 79 (F): CA 55.210 55.210 57.233 -2.023 RESID 79 (F): CB 40.109 40.109 40.541 -0.432 RESID 80 (E): N 128.920 128.920 128.885 0.035 RESID 80 (E): HA 4.208 4.208 4.543 -0.335 RESID 80 (E): C 175.538 175.538 176.441 -0.903 RESID 80 (E): CA 55.724 55.724 54.576 1.148 RESID 80 (E): CB 32.135 32.135 31.553 0.582 RESID 81 (G): N 116.695 116.695 116.213 0.482 RESID 81 (G): C 173.950 173.950 174.657 -0.707 RESID 81 (G): CA 46.967 46.967 47.004 -0.037 RESID 82 (R): N 124.481 124.481 122.237 2.244 RESID 82 (R): HA 4.539 4.539 4.420 0.119 RESID 82 (R): C 173.437 173.437 174.347 -0.910 RESID 82 (R): CA 55.156 55.156 55.117 0.039 RESID 82 (R): CB 30.255 30.255 32.843 -2.588 RESID 83 (Y): N 114.539 114.539 118.430 -3.891 RESID 83 (Y): HA 5.948 5.948 5.342 0.606 RESID 83 (Y): C 175.909 175.909 174.793 1.116 RESID 83 (Y): CA 56.057 56.057 56.374 -0.318 RESID 83 (Y): CB 42.999 42.999 41.815 1.184 RESID 84 (V): N 118.812 118.812 123.265 -4.453 RESID 84 (V): HA 4.867 4.867 5.095 -0.228 RESID 84 (V): C 174.982 174.982 175.036 -0.054 RESID 84 (V): CA 61.235 61.235 61.378 -0.143 RESID 84 (V): CB 32.491 32.491 32.961 -0.470 RESID 85 (N): N 124.630 124.630 124.222 0.408 RESID 85 (N): HA 6.004 6.004 6.204 -0.200 RESID 85 (N): C 175.392 175.392 173.289 2.103 RESID 85 (N): CA 52.596 52.596 51.361 1.235 RESID 85 (N): CB 44.206 44.206 42.865 1.341 RESID 86 (M): N 118.969 118.969 119.268 -0.299 RESID 86 (M): HA 4.640 4.640 4.829 -0.189 RESID 86 (M): C 172.378 172.378 173.346 -0.968 RESID 86 (M): CA 56.158 56.158 54.818 1.340 RESID 86 (M): CB 39.138 39.138 37.278 1.861 RESID 87 (L): N 131.886 131.886 127.180 4.706 RESID 87 (L): HA 5.381 5.381 5.198 0.183 RESID 87 (L): C 176.003 176.003 174.829 1.174 RESID 87 (L): CA 54.130 54.130 52.968 1.162 RESID 87 (L): CB 44.473 44.473 44.347 0.126 RESID 88 (V): N 121.165 121.165 122.127 -0.962 RESID 88 (V): HA 5.510 5.510 4.986 0.524 RESID 88 (V): C 173.666 173.666 174.822 -1.156 RESID 88 (V): CA 58.600 58.600 59.967 -1.367 RESID 88 (V): CB 34.793 34.793 33.993 0.800 RESID 89 (T): N 111.786 111.786 121.295 -9.509 RESID 89 (T): HA 4.720 4.720 4.408 0.312 RESID 89 (T): C 171.898 171.898 172.319 -0.421 RESID 89 (T): CA 57.985 57.985 59.296 -1.311 RESID 89 (T): CB 69.113 69.113 69.732 -0.619 RESID 90 (P): HA 4.583 4.583 4.464 0.119 RESID 90 (P): C 177.403 177.403 176.466 0.937 RESID 90 (P): CA 63.531 63.531 62.612 0.918 RESID 90 (P): CB 32.043 32.043 32.277 -0.234 RESID 91 (K): N 123.696 123.696 123.194 0.502 RESID 91 (K): HA 4.111 4.111 4.339 -0.228 RESID 91 (K): C 176.568 176.568 176.643 -0.075 RESID 91 (K): CA 57.208 57.208 56.245 0.963 RESID 91 (K): CB 33.183 33.183 33.179 0.004 RESID 92 (K): N 122.054 122.054 122.950 -0.896 RESID 92 (K): HA 4.316 4.316 4.426 -0.110 RESID 92 (K): C 175.956 175.956 176.903 -0.947 RESID 92 (K): CA 55.942 55.942 56.187 -0.245 RESID 92 (K): CB 33.000 33.000 32.838 0.162 RESID 93 (A): N 126.278 126.278 127.909 -1.631 RESID 93 (A): HA 4.341 4.341 4.190 0.151 RESID 93 (A): C 177.592 177.592 178.595 -1.003 RESID 93 (A): CA 52.279 52.279 53.974 -1.696 RESID 93 (A): CB 19.332 19.332 18.870 0.462 RESID 94 (E): N 120.522 120.522 115.512 5.010 RESID 94 (E): HA 4.284 4.284 4.351 -0.067 RESID 94 (E): C 177.041 177.041 175.475 1.566 RESID 94 (E): CA 56.606 56.606 56.503 0.103 RESID 94 (E): CB 30.353 30.353 30.567 -0.214 RESID 95 (G): N 109.755 109.755 109.418 0.337 RESID 95 (G): C 173.939 173.939 173.282 0.657 RESID 95 (G): CA 45.168 45.168 44.759 0.409 N HA C CA CB H RESID 6 (I): 0.871 0.028 0.011 -0.963 0.587 ----- RESID 7 (D): -0.944 -0.091 -0.768 -0.304 0.402 ----- RESID 8 (I): -1.400 0.147 1.243 0.132 -1.242 ----- RESID 9 (K): 2.182 -0.072 -0.439 -1.555 -0.516 ----- RESID 10 (E): -0.659 0.376 0.587 -0.262 1.301 ----- RESID 11 (I): -0.352 0.249 -0.440 -0.282 1.509 ----- RESID 12 (K): -1.511 0.178 0.596 -0.134 0.531 ----- RESID 13 (L): -4.435 0.082 0.122 0.358 -0.138 ----- RESID 14 (S): 3.096 -0.256 -1.498 -0.640 -1.669 ----- RESID 15 (V): -0.455 -0.067 0.470 0.082 -0.053 ----- RESID 16 (K): 2.638 0.126 -0.976 -0.254 -0.900 ----- RESID 17 (I): 0.254 0.223 -1.869 0.160 0.192 ----- RESID 18 (A): 0.702 -0.026 1.227 0.166 -0.903 ----- RESID 19 (Q): ----- -0.236 ----- 0.339 -0.116 ----- RESID 20 (N): ----- -0.036 -0.137 -0.008 0.472 ----- RESID 21 (D): -1.964 0.297 0.254 -0.158 -0.194 ----- RESID 22 (I): 1.665 -0.223 -0.517 1.538 -0.101 ----- RESID 23 (N): -1.788 -0.227 0.387 -0.667 -1.529 ----- RESID 24 (Y): -1.886 0.087 0.388 -0.667 -0.367 ----- RESID 25 (K): 1.096 0.165 0.022 0.395 0.024 ----- RESID 26 (V): 2.945 -0.347 -0.773 1.337 1.036 ----- RESID 27 (K): -0.089 -0.015 0.309 0.013 -0.095 ----- RESID 28 (H): -0.634 -0.415 -0.506 -0.521 -0.531 ----- RESID 29 (A): -1.662 -0.246 -0.386 0.273 1.056 ----- RESID 30 (L): -1.455 0.178 0.866 0.165 -0.096 ----- RESID 31 (E): 0.919 0.227 0.253 -0.021 -0.131 ----- RESID 32 (F): 0.116 0.227 1.487 -2.791 -1.541 ----- RESID 33 (L): 0.562 0.274 1.548 0.484 0.068 ----- RESID 34 (E): 3.465 0.020 -0.285 0.432 0.178 ----- RESID 35 (Q): -0.806 0.104 -0.286 -0.341 0.050 ----- RESID 36 (G): 1.803 ----- 0.428 0.378 ----- ----- RESID 37 (K): 0.920 -0.094 -1.322 -0.321 -1.502 ----- RESID 38 (H): 0.301 0.042 1.255 -0.451 -0.317 ----- RESID 39 (V): -0.545 -0.138 -1.038 0.316 1.526 ----- RESID 40 (R): 0.890 0.146 0.720 -0.244 0.712 ----- RESID 41 (F): -1.042 -0.021 0.676 0.057 2.358 ----- RESID 42 (R): -4.085 0.218 0.488 -0.064 0.498 ----- RESID 43 (V): 2.426 -0.609 1.464 1.296 -2.155 ----- RESID 44 (F): -1.391 0.089 0.697 -0.191 -1.328 ----- RESID 45 (L): 0.696 0.020 -1.893 -0.205 -1.080 ----- RESID 46 (K): ----- 0.080 ----- -3.180 1.365 ----- RESID 47 (G): ----- ----- ----- 1.302 ----- ----- RESID 48 (R): ----- -0.272 1.264 1.040 -0.973 ----- RESID 49 (E): 2.304 -0.169 2.181 0.272 0.728 ----- RESID 50 (M): -2.059 -0.248 -1.968 -0.079 -1.329 ----- RESID 51 (A): -0.650 0.434 0.058 -1.568 1.824 ----- RESID 52 (T): -5.109 0.285 0.915 -1.377 -0.644 ----- RESID 53 (P): ----- -0.432 0.314 1.181 -1.151 ----- RESID 54 (E): 1.386 0.022 0.565 0.296 -0.895 ----- RESID 55 (A): 2.568 0.207 1.673 -0.139 0.380 ----- RESID 56 (G): -1.455 ----- -2.053 -0.104 ----- ----- RESID 57 (V): -0.317 -0.353 -0.423 1.198 0.428 ----- RESID 58 (A): -2.894 0.054 1.091 -0.265 -0.289 ----- RESID 59 (L): -0.272 0.258 -0.542 -0.316 -0.351 ----- RESID 60 (L): -1.016 0.039 -0.353 -0.477 -0.969 ----- RESID 61 (E): 0.850 0.398 0.323 -0.630 -0.089 ----- RESID 62 (K): 1.640 0.033 0.700 0.108 -0.747 ----- RESID 63 (I): 1.646 -0.234 -0.376 0.636 -0.610 ----- RESID 64 (W): -2.487 0.360 -0.657 -1.369 -0.530 ----- RESID 65 (T): -0.153 -0.156 0.322 1.366 0.859 ----- RESID 66 (M): -0.927 -0.185 0.132 0.357 0.536 ----- RESID 67 (I): -1.814 0.232 0.356 0.333 0.926 ----- RESID 68 (E): 0.777 -0.265 -1.474 -0.290 0.463 ----- RESID 69 (N): -1.904 0.255 -1.378 -0.796 0.158 ----- RESID 70 (E): 0.381 -0.043 -0.248 0.717 0.791 ----- RESID 71 (A): 0.385 0.058 -1.605 0.318 1.567 ----- RESID 72 (N): -4.033 0.062 -0.602 -0.200 0.558 ----- RESID 73 (R): -4.639 0.729 -0.570 -1.651 2.072 ----- RESID 74 (D): -2.052 0.055 -0.072 -0.659 0.487 ----- RESID 75 (K): 0.206 0.007 0.610 -0.461 1.226 ----- RESID 76 (E): 0.043 -0.461 -1.976 1.019 -1.504 ----- RESID 77 (P): ----- 0.001 -1.128 0.458 0.178 ----- RESID 78 (N): -1.136 0.209 -0.212 -0.004 1.121 ----- RESID 79 (F): 4.041 0.265 -0.315 -2.023 -0.432 ----- RESID 80 (E): 0.035 -0.335 -0.903 1.148 0.582 ----- RESID 81 (G): 0.482 ----- -0.707 -0.037 ----- ----- RESID 82 (R): 2.244 0.119 -0.910 0.039 -2.588 ----- RESID 83 (Y): -3.891 0.606 1.116 -0.318 1.184 ----- RESID 84 (V): -4.453 -0.228 -0.054 -0.143 -0.470 ----- RESID 85 (N): 0.408 -0.200 2.103 1.235 1.341 ----- RESID 86 (M): -0.299 -0.189 -0.968 1.340 1.861 ----- RESID 87 (L): 4.706 0.183 1.174 1.162 0.126 ----- RESID 88 (V): -0.962 0.524 -1.156 -1.367 0.800 ----- RESID 89 (T): -9.509 0.312 -0.421 -1.311 -0.619 ----- RESID 90 (P): ----- 0.119 0.937 0.918 -0.234 ----- RESID 91 (K): 0.502 -0.228 -0.075 0.963 0.004 ----- RESID 92 (K): -0.896 -0.110 -0.947 -0.245 0.162 ----- RESID 93 (A): -1.631 0.151 -1.003 -1.696 0.462 ----- RESID 94 (E): 5.010 -0.067 1.566 0.103 -0.214 ----- RESID 95 (G): 0.337 ----- 0.657 0.409 ----- ----- DATA CS_STAT_INFO N RMS: 2.308 ppm Count: 83 Average Difference: 0.286 +/- 2.304 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 91 Average Difference: -0.039 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 88 Average Difference: 0.032 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 91 Average Difference: 0.061 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.974 ppm Count: 86 Average Difference: -0.041 +/- 0.979 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 121.322 1.967 RESID 5 (V): HA 4.019 4.019 4.228 -0.209 RESID 5 (V): C 175.799 175.799 175.743 0.056 RESID 5 (V): CA 62.120 62.120 61.685 0.434 RESID 5 (V): CB 32.757 32.757 32.912 -0.155 RESID 6 (I): N 126.794 126.794 125.984 0.810 RESID 6 (I): HA 3.967 3.967 4.082 -0.115 RESID 6 (I): C 175.103 175.103 175.743 -0.640 RESID 6 (I): CA 60.227 60.227 60.857 -0.630 RESID 6 (I): CB 38.565 38.565 37.701 0.864 RESID 7 (D): N 127.797 127.797 127.971 -0.174 RESID 7 (D): HA 4.544 4.544 4.780 -0.236 RESID 7 (D): C 174.000 174.000 174.952 -0.952 RESID 7 (D): CA 53.591 53.591 54.089 -0.498 RESID 7 (D): CB 42.152 42.152 42.187 -0.035 RESID 8 (I): N 122.764 122.764 121.524 1.240 RESID 8 (I): HA 4.320 4.320 4.346 -0.026 RESID 8 (I): C 176.337 176.337 175.043 1.294 RESID 8 (I): CA 60.176 60.176 60.190 -0.014 RESID 8 (I): CB 39.542 39.542 40.812 -1.270 RESID 9 (K): N 127.990 127.990 126.550 1.440 RESID 9 (K): HA 4.322 4.322 4.487 -0.165 RESID 9 (K): C 174.759 174.759 175.147 -0.388 RESID 9 (K): CA 52.315 52.315 53.593 -1.278 RESID 9 (K): CB 32.902 32.902 33.381 -0.479 RESID 10 (E): N 123.021 123.021 123.847 -0.826 RESID 10 (E): HA 5.135 5.135 4.865 0.270 RESID 10 (E): C 176.215 176.215 175.788 0.427 RESID 10 (E): CA 54.902 54.902 55.287 -0.385 RESID 10 (E): CB 32.037 32.037 30.638 1.399 RESID 11 (I): N 126.526 126.526 127.344 -0.818 RESID 11 (I): HA 4.335 4.335 4.161 0.174 RESID 11 (I): C 174.334 174.334 174.660 -0.326 RESID 11 (I): CA 60.310 60.310 60.441 -0.131 RESID 11 (I): CB 39.826 39.826 38.905 0.921 RESID 12 (K): N 128.164 128.164 129.370 -1.206 RESID 12 (K): HA 5.345 5.345 5.421 -0.076 RESID 12 (K): C 176.378 176.378 175.465 0.913 RESID 12 (K): CA 55.940 55.940 55.690 0.250 RESID 12 (K): CB 34.056 34.056 34.171 -0.115 RESID 13 (L): N 121.881 121.881 124.427 -2.546 RESID 13 (L): HA 4.954 4.954 5.027 -0.073 RESID 13 (L): C 175.137 175.137 175.105 0.032 RESID 13 (L): CA 53.974 53.974 53.256 0.718 RESID 13 (L): CB 46.284 46.284 46.608 -0.324 RESID 14 (S): N 115.759 115.759 112.607 3.152 RESID 14 (S): HA 4.889 4.889 5.255 -0.366 RESID 14 (S): C 173.993 173.993 175.513 -1.520 RESID 14 (S): CA 56.052 56.052 56.430 -0.378 RESID 14 (S): CB 64.775 64.775 66.397 -1.623 RESID 15 (V): N 120.993 120.993 120.453 0.540 RESID 15 (V): HA 3.734 3.734 3.861 -0.127 RESID 15 (V): C 176.964 176.964 176.288 0.676 RESID 15 (V): CA 65.427 65.427 64.592 0.835 RESID 15 (V): CB 31.785 31.785 31.631 0.154 RESID 16 (K): N 118.897 118.897 117.081 1.816 RESID 16 (K): HA 4.401 4.401 4.412 -0.011 RESID 16 (K): C 175.489 175.489 176.034 -0.545 RESID 16 (K): CA 55.155 55.155 55.104 0.051 RESID 16 (K): CB 30.929 30.929 32.156 -1.227 RESID 17 (I): N 122.247 122.247 121.528 0.719 RESID 17 (I): HA 4.185 4.185 3.997 0.188 RESID 17 (I): C 173.426 173.426 175.642 -2.216 RESID 17 (I): CA 61.276 61.276 61.173 0.103 RESID 17 (I): CB 39.080 39.080 38.982 0.098 RESID 18 (A): N 129.434 129.434 129.812 -0.378 RESID 18 (A): HA 4.479 4.479 4.466 0.013 RESID 18 (A): C 179.130 179.130 177.865 1.265 RESID 18 (A): CA 51.437 51.437 51.369 0.068 RESID 18 (A): CB 19.909 19.909 20.058 -0.149 RESID 19 (Q): HA 3.797 3.797 4.002 -0.205 RESID 19 (Q): CA 59.231 59.231 59.731 -0.500 RESID 19 (Q): CB 28.175 28.175 28.328 -0.153 RESID 20 (N): HA 4.430 4.430 4.537 -0.107 RESID 20 (N): C 177.272 177.272 177.342 -0.070 RESID 20 (N): CA 56.184 56.184 56.288 -0.104 RESID 20 (N): CB 37.453 37.453 37.504 -0.051 RESID 21 (D): N 119.132 119.132 119.392 -0.260 RESID 21 (D): HA 4.798 4.798 4.473 0.325 RESID 21 (D): C 178.707 178.707 178.881 -0.174 RESID 21 (D): CA 56.886 56.886 57.478 -0.592 RESID 21 (D): CB 40.665 40.665 40.567 0.098 RESID 22 (I): N 122.030 122.030 121.072 0.958 RESID 22 (I): HA 3.418 3.418 3.666 -0.248 RESID 22 (I): C 177.454 177.454 177.999 -0.545 RESID 22 (I): CA 66.726 66.726 65.443 1.283 RESID 22 (I): CB 37.566 37.566 37.761 -0.195 RESID 23 (N): N 116.728 116.728 118.455 -1.727 RESID 23 (N): HA 4.213 4.213 4.452 -0.239 RESID 23 (N): C 178.260 178.260 177.845 0.415 RESID 23 (N): CA 56.274 56.274 56.210 0.064 RESID 23 (N): CB 37.208 37.208 38.139 -0.931 RESID 24 (Y): N 119.864 119.864 122.136 -2.272 RESID 24 (Y): HA 4.293 4.293 4.220 0.073 RESID 24 (Y): C 177.719 177.719 177.464 0.255 RESID 24 (Y): CA 61.048 61.048 62.201 -1.153 RESID 24 (Y): CB 38.283 38.283 38.754 -0.471 RESID 25 (K): N 119.730 119.730 118.404 1.326 RESID 25 (K): HA 4.111 4.111 4.095 0.016 RESID 25 (K): C 179.152 179.152 179.383 -0.231 RESID 25 (K): CA 59.162 59.162 58.787 0.375 RESID 25 (K): CB 32.294 32.294 32.189 0.105 RESID 26 (V): N 119.387 119.387 116.918 2.469 RESID 26 (V): HA 3.620 3.620 3.924 -0.303 RESID 26 (V): C 177.017 177.017 177.615 -0.598 RESID 26 (V): CA 67.661 67.661 66.019 1.642 RESID 26 (V): CB 31.550 31.550 30.953 0.597 RESID 27 (K): N 120.420 120.420 120.780 -0.360 RESID 27 (K): HA 3.946 3.946 3.878 0.068 RESID 27 (K): C 179.458 179.458 178.784 0.674 RESID 27 (K): CA 59.878 59.878 59.778 0.100 RESID 27 (K): CB 31.848 31.848 32.270 -0.422 RESID 28 (H): N 118.160 118.160 118.013 0.147 RESID 28 (H): HA 4.187 4.187 4.596 -0.409 RESID 28 (H): C 177.085 177.085 177.384 -0.299 RESID 28 (H): CA 57.885 57.885 59.600 -1.715 RESID 28 (H): CB 29.756 29.756 29.836 -0.080 RESID 29 (A): N 120.579 120.579 122.934 -2.355 RESID 29 (A): HA 3.998 3.998 4.180 -0.182 RESID 29 (A): C 179.299 179.299 179.620 -0.321 RESID 29 (A): CA 55.567 55.567 55.439 0.128 RESID 29 (A): CB 19.449 19.449 18.339 1.110 RESID 30 (L): N 117.262 117.262 118.358 -1.096 RESID 30 (L): HA 4.075 4.075 3.890 0.185 RESID 30 (L): C 180.017 180.017 179.130 0.887 RESID 30 (L): CA 58.232 58.232 58.008 0.223 RESID 30 (L): CB 41.326 41.326 41.548 -0.222 RESID 31 (E): N 120.625 120.625 119.918 0.707 RESID 31 (E): HA 4.068 4.068 3.829 0.239 RESID 31 (E): C 179.572 179.572 179.349 0.223 RESID 31 (E): CA 59.275 59.275 59.395 -0.120 RESID 31 (E): CB 28.975 28.975 29.194 -0.219 RESID 32 (F): N 118.245 118.245 118.255 -0.010 RESID 32 (F): HA 4.526 4.526 4.273 0.253 RESID 32 (F): C 179.123 179.123 177.794 1.329 RESID 32 (F): CA 58.697 58.697 61.802 -3.105 RESID 32 (F): CB 37.252 37.252 38.879 -1.627 RESID 33 (L): N 121.684 121.684 120.991 0.693 RESID 33 (L): HA 4.591 4.591 4.278 0.313 RESID 33 (L): C 181.655 181.655 180.057 1.598 RESID 33 (L): CA 58.172 58.172 57.596 0.576 RESID 33 (L): CB 41.692 41.692 41.656 0.036 RESID 34 (E): N 122.046 122.046 118.870 3.176 RESID 34 (E): HA 4.152 4.152 4.066 0.086 RESID 34 (E): C 178.237 178.237 178.577 -0.340 RESID 34 (E): CA 59.146 59.146 58.932 0.214 RESID 34 (E): CB 29.234 29.234 29.081 0.153 RESID 35 (Q): N 115.697 115.697 115.803 -0.106 RESID 35 (Q): HA 4.387 4.387 4.288 0.099 RESID 35 (Q): C 176.456 176.456 176.784 -0.328 RESID 35 (Q): CA 55.686 55.686 55.934 -0.248 RESID 35 (Q): CB 29.196 29.196 29.362 -0.166 RESID 36 (G): N 108.291 108.291 106.204 2.087 RESID 36 (G): C 174.673 174.673 174.254 0.419 RESID 36 (G): CA 45.527 45.527 45.114 0.413 RESID 37 (K): N 120.464 120.464 119.699 0.765 RESID 37 (K): HA 4.497 4.497 4.572 -0.075 RESID 37 (K): C 174.580 174.580 175.346 -0.766 RESID 37 (K): CA 55.089 55.089 54.629 0.460 RESID 37 (K): CB 32.745 32.745 35.531 -2.786 RESID 38 (H): N 116.878 116.878 118.384 -1.506 RESID 38 (H): HA 5.019 5.019 4.907 0.112 RESID 38 (H): C 175.268 175.268 174.511 0.757 RESID 38 (H): CA 54.150 54.150 55.885 -1.735 RESID 38 (H): CB 32.877 32.877 32.533 0.344 RESID 39 (V): N 119.782 119.782 121.950 -2.168 RESID 39 (V): HA 4.796 4.796 4.850 -0.054 RESID 39 (V): C 173.320 173.320 174.115 -0.795 RESID 39 (V): CA 60.766 60.766 60.536 0.230 RESID 39 (V): CB 35.433 35.433 34.071 1.362 RESID 40 (R): N 128.358 128.358 127.291 1.067 RESID 40 (R): HA 5.115 5.115 5.038 0.077 RESID 40 (R): C 175.659 175.659 174.919 0.740 RESID 40 (R): CA 53.822 53.822 54.012 -0.190 RESID 40 (R): CB 33.007 33.007 32.449 0.558 RESID 41 (F): N 126.396 126.396 127.414 -1.018 RESID 41 (F): HA 5.178 5.178 5.394 -0.216 RESID 41 (F): C 176.107 176.107 175.425 0.682 RESID 41 (F): CA 57.696 57.696 57.617 0.079 RESID 41 (F): CB 42.046 42.046 40.108 1.938 RESID 42 (R): N 120.641 120.641 123.173 -2.532 RESID 42 (R): HA 5.539 5.539 5.403 0.136 RESID 42 (R): C 175.010 175.010 174.429 0.581 RESID 42 (R): CA 54.695 54.695 54.820 -0.125 RESID 42 (R): CB 34.374 34.374 34.350 0.024 RESID 43 (V): N 125.565 125.565 123.226 2.339 RESID 43 (V): HA 4.665 4.665 5.288 -0.623 RESID 43 (V): C 175.325 175.325 173.816 1.509 RESID 43 (V): CA 60.816 60.816 59.579 1.237 RESID 43 (V): CB 32.983 32.983 35.472 -2.490 RESID 44 (F): N 128.291 128.291 129.973 -1.682 RESID 44 (F): HA 4.618 4.618 4.627 -0.009 RESID 44 (F): C 174.477 174.477 173.822 0.655 RESID 44 (F): CA 56.148 56.148 56.427 -0.279 RESID 44 (F): CB 39.941 39.941 41.374 -1.433 RESID 45 (L): N 128.360 128.360 128.883 -0.523 RESID 45 (L): HA 4.391 4.391 4.475 -0.084 RESID 45 (L): C 174.342 174.342 175.664 -1.322 RESID 45 (L): CA 53.586 53.586 53.809 -0.223 RESID 45 (L): CB 41.113 41.113 41.791 -0.678 RESID 46 (K): HA 4.092 4.092 4.277 -0.185 RESID 46 (K): CA 55.079 55.079 55.957 -0.878 RESID 46 (K): CB 34.295 34.295 33.515 0.780 RESID 47 (G): CA 46.813 46.813 45.211 1.602 RESID 48 (R): HA 4.200 4.200 4.364 -0.164 RESID 48 (R): C 178.069 178.069 177.514 0.555 RESID 48 (R): CA 57.862 57.862 56.203 1.659 RESID 48 (R): CB 29.444 29.444 29.766 -0.322 RESID 49 (E): N 119.779 119.779 121.320 -1.541 RESID 49 (E): HA 4.053 4.053 4.018 0.035 RESID 49 (E): C 178.227 178.227 177.978 0.249 RESID 49 (E): CA 57.436 57.436 58.698 -1.262 RESID 49 (E): CB 29.745 29.745 29.089 0.656 RESID 50 (M): N 116.370 116.370 116.956 -0.586 RESID 50 (M): HA 4.024 4.024 4.199 -0.175 RESID 50 (M): C 175.912 175.912 177.359 -1.447 RESID 50 (M): CA 56.664 56.664 57.155 -0.491 RESID 50 (M): CB 32.033 32.033 32.360 -0.327 RESID 51 (A): N 118.880 118.880 120.602 -1.722 RESID 51 (A): HA 4.344 4.344 4.198 0.146 RESID 51 (A): C 177.746 177.746 177.745 0.001 RESID 51 (A): CA 52.391 52.391 53.468 -1.077 RESID 51 (A): CB 19.443 19.443 19.505 -0.062 RESID 52 (T): N 108.299 108.299 114.434 -6.135 RESID 52 (T): HA 4.869 4.869 4.594 0.275 RESID 52 (T): C 173.933 173.933 172.429 1.504 RESID 52 (T): CA 57.554 57.554 58.855 -1.301 RESID 52 (T): CB 69.479 69.479 69.613 -0.134 RESID 53 (P): HA 3.931 3.931 4.197 -0.266 RESID 53 (P): C 178.185 178.185 178.073 0.112 RESID 53 (P): CA 65.019 65.019 64.715 0.304 RESID 53 (P): CB 30.516 30.516 31.629 -1.113 RESID 54 (E): N 120.653 120.653 117.874 2.779 RESID 54 (E): HA 4.016 4.016 4.065 -0.049 RESID 54 (E): C 178.608 178.608 177.887 0.721 RESID 54 (E): CA 59.472 59.472 58.708 0.764 RESID 54 (E): CB 27.419 27.419 29.229 -1.810 RESID 55 (A): N 124.380 124.380 121.084 3.296 RESID 55 (A): HA 4.323 4.323 4.126 0.197 RESID 55 (A): C 181.502 181.502 179.719 1.783 RESID 55 (A): CA 54.780 54.780 55.077 -0.297 RESID 55 (A): CB 18.401 18.401 18.086 0.315 RESID 56 (G): N 105.673 105.673 106.882 -1.209 RESID 56 (G): C 174.278 174.278 176.312 -2.034 RESID 56 (G): CA 46.879 46.879 47.074 -0.195 RESID 57 (V): N 122.685 122.685 122.891 -0.206 RESID 57 (V): HA 3.322 3.322 3.698 -0.376 RESID 57 (V): C 177.134 177.134 177.721 -0.587 RESID 57 (V): CA 67.396 67.396 65.615 1.781 RESID 57 (V): CB 31.769 31.769 30.889 0.880 RESID 58 (A): N 119.580 119.580 122.720 -3.140 RESID 58 (A): HA 4.094 4.094 4.051 0.043 RESID 58 (A): C 180.788 180.788 179.867 0.921 RESID 58 (A): CA 55.053 55.053 55.340 -0.287 RESID 58 (A): CB 17.854 17.854 18.208 -0.354 RESID 59 (L): N 119.723 119.723 120.193 -0.470 RESID 59 (L): HA 4.258 4.258 4.038 0.220 RESID 59 (L): C 178.024 178.024 178.659 -0.635 RESID 59 (L): CA 57.710 57.710 57.920 -0.210 RESID 59 (L): CB 41.701 41.701 42.011 -0.310 RESID 60 (L): N 117.978 117.978 119.119 -1.141 RESID 60 (L): HA 3.857 3.857 3.826 0.031 RESID 60 (L): C 178.851 178.851 179.261 -0.410 RESID 60 (L): CA 57.644 57.644 58.123 -0.479 RESID 60 (L): CB 40.288 40.288 41.303 -1.015 RESID 61 (E): N 119.906 119.906 118.290 1.616 RESID 61 (E): HA 4.491 4.491 4.083 0.408 RESID 61 (E): C 179.519 179.519 179.003 0.516 RESID 61 (E): CA 58.742 58.742 59.019 -0.277 RESID 61 (E): CB 28.813 28.813 28.825 -0.012 RESID 62 (K): N 122.015 122.015 120.810 1.205 RESID 62 (K): HA 4.128 4.128 4.099 0.029 RESID 62 (K): C 179.843 179.843 179.061 0.782 RESID 62 (K): CA 59.337 59.337 59.240 0.097 RESID 62 (K): CB 31.647 31.647 32.304 -0.657 RESID 63 (I): N 120.882 120.882 119.588 1.294 RESID 63 (I): HA 3.496 3.496 3.641 -0.145 RESID 63 (I): C 177.761 177.761 177.498 0.263 RESID 63 (I): CA 65.182 65.182 64.810 0.372 RESID 63 (I): CB 37.386 37.386 37.681 -0.295 RESID 64 (W): N 120.279 120.279 121.571 -1.292 RESID 64 (W): HA 4.484 4.484 4.134 0.350 RESID 64 (W): C 177.056 177.056 177.835 -0.779 RESID 64 (W): CA 59.094 59.094 60.012 -0.918 RESID 64 (W): CB 29.635 29.635 30.035 -0.400 RESID 65 (T): N 109.483 109.483 112.475 -2.992 RESID 65 (T): HA 3.744 3.744 3.845 -0.101 RESID 65 (T): C 176.224 176.224 175.928 0.296 RESID 65 (T): CA 65.568 65.568 65.744 -0.176 RESID 65 (T): CB 69.308 69.308 68.285 1.023 RESID 66 (M): N 117.791 117.791 116.804 0.987 RESID 66 (M): HA 4.110 4.110 4.366 -0.256 RESID 66 (M): C 177.782 177.782 177.419 0.363 RESID 66 (M): CA 58.304 58.304 56.247 2.057 RESID 66 (M): CB 34.040 34.040 33.237 0.803 RESID 67 (I): N 109.871 109.871 111.682 -1.811 RESID 67 (I): HA 4.642 4.642 4.520 0.122 RESID 67 (I): C 176.713 176.713 175.676 1.037 RESID 67 (I): CA 61.174 61.174 59.666 1.508 RESID 67 (I): CB 39.813 39.813 38.550 1.263 RESID 68 (E): N 121.972 121.972 120.539 1.433 RESID 68 (E): HA 2.748 2.748 2.455 0.293 RESID 68 (E): C 175.855 175.855 175.520 0.335 RESID 68 (E): CA 58.291 58.291 57.714 0.577 RESID 68 (E): CB 28.492 28.492 28.650 -0.158 RESID 69 (N): N 114.338 114.338 116.880 -2.542 RESID 69 (N): HA 4.580 4.580 4.592 -0.012 RESID 69 (N): C 175.904 175.904 175.068 0.836 RESID 69 (N): CA 54.597 54.597 52.637 1.960 RESID 69 (N): CB 38.323 38.323 40.025 -1.702 RESID 70 (E): N 116.936 116.936 115.280 1.656 RESID 70 (E): HA 4.548 4.548 3.822 0.726 RESID 70 (E): C 174.941 174.941 174.458 0.483 RESID 70 (E): CA 55.983 55.983 58.543 -2.560 RESID 70 (E): CB 31.348 31.348 29.088 2.260 RESID 71 (A): N 122.966 122.966 119.316 3.650 RESID 71 (A): HA 5.246 5.246 5.109 0.137 RESID 71 (A): C 173.907 173.907 175.686 -1.779 RESID 71 (A): CA 50.818 50.818 50.627 0.191 RESID 71 (A): CB 24.060 24.060 22.734 1.326 RESID 72 (N): N 115.820 115.820 119.140 -3.320 RESID 72 (N): HA 5.441 5.441 5.403 0.038 RESID 72 (N): C 174.137 174.137 174.724 -0.587 RESID 72 (N): CA 51.659 51.659 52.046 -0.387 RESID 72 (N): CB 42.186 42.186 42.907 -0.721 RESID 73 (R): N 118.340 118.340 123.445 -5.105 RESID 73 (R): HA 4.778 4.778 4.088 0.690 RESID 73 (R): C 174.674 174.674 175.319 -0.645 RESID 73 (R): CA 54.869 54.869 56.313 -1.444 RESID 73 (R): CB 32.125 32.125 29.404 2.721 RESID 74 (D): N 124.007 124.007 127.379 -3.372 RESID 74 (D): HA 4.542 4.542 4.564 -0.022 RESID 74 (D): C 175.935 175.935 175.490 0.445 RESID 74 (D): CA 55.397 55.397 56.473 -1.076 RESID 74 (D): CB 42.220 42.220 41.659 0.561 RESID 75 (K): N 116.482 116.482 119.417 -2.935 RESID 75 (K): HA 4.445 4.445 4.507 -0.062 RESID 75 (K): C 175.135 175.135 175.033 0.102 RESID 75 (K): CA 54.785 54.785 54.306 0.478 RESID 75 (K): CB 35.475 35.475 34.593 0.882 RESID 76 (E): N 120.126 120.126 125.903 -5.777 RESID 76 (E): HA 3.908 3.908 4.380 -0.472 RESID 76 (E): C 173.204 173.204 174.929 -1.725 RESID 76 (E): CA 55.524 55.524 53.615 1.909 RESID 76 (E): CB 27.511 27.511 28.255 -0.744 RESID 77 (P): HA 4.777 4.777 4.790 -0.013 RESID 77 (P): C 174.933 174.933 176.082 -1.149 RESID 77 (P): CA 63.422 63.422 63.294 0.128 RESID 77 (P): CB 32.391 32.391 32.035 0.356 RESID 78 (N): N 119.292 119.292 120.241 -0.949 RESID 78 (N): HA 5.093 5.093 4.878 0.215 RESID 78 (N): C 172.876 172.876 172.881 -0.005 RESID 78 (N): CA 51.928 51.928 52.025 -0.097 RESID 78 (N): CB 42.017 42.017 41.221 0.796 RESID 79 (F): N 125.023 125.023 121.485 3.538 RESID 79 (F): HA 5.423 5.423 5.134 0.289 RESID 79 (F): C 174.552 174.552 175.086 -0.534 RESID 79 (F): CA 55.210 55.210 57.887 -2.677 RESID 79 (F): CB 40.109 40.109 40.006 0.103 RESID 80 (E): N 128.920 128.920 126.868 2.052 RESID 80 (E): HA 4.208 4.208 4.430 -0.222 RESID 80 (E): C 175.538 175.538 175.974 -0.436 RESID 80 (E): CA 55.724 55.724 55.691 0.032 RESID 80 (E): CB 32.135 32.135 32.439 -0.304 RESID 81 (G): N 116.695 116.695 113.522 3.173 RESID 81 (G): C 173.950 173.950 174.360 -0.410 RESID 81 (G): CA 46.967 46.967 45.752 1.215 RESID 82 (R): N 124.481 124.481 110.860 13.621 RESID 82 (R): HA 4.539 4.539 3.834 0.705 RESID 82 (R): C 173.437 173.437 174.024 -0.587 RESID 82 (R): CA 55.156 55.156 57.545 -2.389 RESID 82 (R): CB 30.255 30.255 29.015 1.240 RESID 83 (Y): N 114.539 114.539 115.595 -1.056 RESID 83 (Y): HA 5.948 5.948 5.130 0.818 RESID 83 (Y): C 175.909 175.909 175.109 0.800 RESID 83 (Y): CA 56.057 56.057 56.621 -0.564 RESID 83 (Y): CB 42.999 42.999 41.552 1.447 RESID 84 (V): N 118.812 118.812 122.089 -3.277 RESID 84 (V): HA 4.867 4.867 4.987 -0.120 RESID 84 (V): C 174.982 174.982 175.016 -0.034 RESID 84 (V): CA 61.235 61.235 61.561 -0.326 RESID 84 (V): CB 32.491 32.491 32.910 -0.419 RESID 85 (N): N 124.630 124.630 123.886 0.744 RESID 85 (N): HA 6.004 6.004 6.107 -0.103 RESID 85 (N): C 175.392 175.392 173.501 1.891 RESID 85 (N): CA 52.596 52.596 51.332 1.264 RESID 85 (N): CB 44.206 44.206 42.842 1.365 RESID 86 (M): N 118.969 118.969 118.717 0.252 RESID 86 (M): HA 4.640 4.640 4.842 -0.202 RESID 86 (M): C 172.378 172.378 173.540 -1.162 RESID 86 (M): CA 56.158 56.158 55.014 1.145 RESID 86 (M): CB 39.138 39.138 37.402 1.736 RESID 87 (L): N 131.886 131.886 124.635 7.251 RESID 87 (L): HA 5.381 5.381 5.256 0.125 RESID 87 (L): C 176.003 176.003 175.782 0.221 RESID 87 (L): CA 54.130 54.130 53.341 0.789 RESID 87 (L): CB 44.473 44.473 44.773 -0.300 RESID 88 (V): N 121.165 121.165 119.345 1.820 RESID 88 (V): HA 5.510 5.510 5.329 0.181 RESID 88 (V): C 173.666 173.666 175.190 -1.524 RESID 88 (V): CA 58.600 58.600 59.532 -0.932 RESID 88 (V): CB 34.793 34.793 34.587 0.206 RESID 89 (T): N 111.786 111.786 121.715 -9.929 RESID 89 (T): HA 4.720 4.720 4.897 -0.177 RESID 89 (T): C 171.898 171.898 172.720 -0.822 RESID 89 (T): CA 57.985 57.985 59.675 -1.690 RESID 89 (T): CB 69.113 69.113 69.793 -0.681 RESID 90 (P): HA 4.583 4.583 4.338 0.245 RESID 90 (P): C 177.403 177.403 176.686 0.717 RESID 90 (P): CA 63.531 63.531 62.721 0.810 RESID 90 (P): CB 32.043 32.043 32.412 -0.369 RESID 91 (K): N 123.696 123.696 125.251 -1.555 RESID 91 (K): HA 4.111 4.111 4.138 -0.027 RESID 91 (K): C 176.568 176.568 177.059 -0.491 RESID 91 (K): CA 57.208 57.208 56.855 0.353 RESID 91 (K): CB 33.183 33.183 33.049 0.134 RESID 92 (K): N 122.054 122.054 124.260 -2.206 RESID 92 (K): HA 4.316 4.316 4.286 0.030 RESID 92 (K): C 175.956 175.956 175.989 -0.033 RESID 92 (K): CA 55.942 55.942 56.044 -0.102 RESID 92 (K): CB 33.000 33.000 32.925 0.075 RESID 93 (A): N 126.278 126.278 123.233 3.045 RESID 93 (A): HA 4.341 4.341 4.302 0.039 RESID 93 (A): C 177.592 177.592 177.537 0.055 RESID 93 (A): CA 52.279 52.279 51.874 0.405 RESID 93 (A): CB 19.332 19.332 19.108 0.224 RESID 94 (E): N 120.522 120.522 121.411 -0.889 RESID 94 (E): HA 4.284 4.284 4.246 0.038 RESID 94 (E): C 177.041 177.041 177.683 -0.642 RESID 94 (E): CA 56.606 56.606 56.259 0.347 RESID 94 (E): CB 30.353 30.353 30.421 -0.068 RESID 95 (G): N 109.755 109.755 109.987 -0.232 RESID 95 (G): C 173.939 173.939 175.051 -1.112 RESID 95 (G): CA 45.168 45.168 45.807 -0.639 N HA C CA CB H RESID 6 (I): 0.810 -0.115 -0.640 -0.630 0.864 ----- RESID 7 (D): -0.174 -0.236 -0.952 -0.498 -0.035 ----- RESID 8 (I): 1.240 -0.026 1.294 -0.014 -1.270 ----- RESID 9 (K): 1.440 -0.165 -0.388 -1.278 -0.479 ----- RESID 10 (E): -0.826 0.270 0.427 -0.385 1.399 ----- RESID 11 (I): -0.818 0.174 -0.326 -0.131 0.921 ----- RESID 12 (K): -1.206 -0.076 0.913 0.250 -0.115 ----- RESID 13 (L): -2.546 -0.073 0.032 0.718 -0.324 ----- RESID 14 (S): 3.152 -0.366 -1.520 -0.378 -1.623 ----- RESID 15 (V): 0.540 -0.127 0.676 0.835 0.154 ----- RESID 16 (K): 1.816 -0.011 -0.545 0.051 -1.227 ----- RESID 17 (I): 0.719 0.188 -2.216 0.103 0.098 ----- RESID 18 (A): -0.378 0.013 1.265 0.068 -0.149 ----- RESID 19 (Q): ----- -0.205 ----- -0.500 -0.153 ----- RESID 20 (N): ----- -0.107 -0.070 -0.104 -0.051 ----- RESID 21 (D): -0.260 0.325 -0.174 -0.592 0.098 ----- RESID 22 (I): 0.958 -0.248 -0.545 1.283 -0.195 ----- RESID 23 (N): -1.727 -0.239 0.415 0.064 -0.931 ----- RESID 24 (Y): -2.272 0.073 0.255 -1.153 -0.471 ----- RESID 25 (K): 1.326 0.016 -0.231 0.375 0.105 ----- RESID 26 (V): 2.469 -0.303 -0.598 1.642 0.597 ----- RESID 27 (K): -0.360 0.068 0.674 0.100 -0.422 ----- RESID 28 (H): 0.147 -0.409 -0.299 -1.715 -0.080 ----- RESID 29 (A): -2.355 -0.182 -0.321 0.128 1.110 ----- RESID 30 (L): -1.096 0.185 0.887 0.223 -0.222 ----- RESID 31 (E): 0.707 0.239 0.223 -0.120 -0.219 ----- RESID 32 (F): -0.010 0.253 1.329 -3.105 -1.627 ----- RESID 33 (L): 0.693 0.313 1.598 0.576 0.036 ----- RESID 34 (E): 3.176 0.086 -0.340 0.214 0.153 ----- RESID 35 (Q): -0.106 0.099 -0.328 -0.248 -0.166 ----- RESID 36 (G): 2.087 ----- 0.419 0.413 ----- ----- RESID 37 (K): 0.765 -0.075 -0.766 0.460 -2.786 ----- RESID 38 (H): -1.506 0.112 0.757 -1.735 0.344 ----- RESID 39 (V): -2.168 -0.054 -0.795 0.230 1.362 ----- RESID 40 (R): 1.067 0.077 0.740 -0.190 0.558 ----- RESID 41 (F): -1.018 -0.216 0.682 0.079 1.938 ----- RESID 42 (R): -2.532 0.136 0.581 -0.125 0.024 ----- RESID 43 (V): 2.339 -0.623 1.509 1.237 -2.490 ----- RESID 44 (F): -1.682 -0.009 0.655 -0.279 -1.433 ----- RESID 45 (L): -0.523 -0.084 -1.322 -0.223 -0.678 ----- RESID 46 (K): ----- -0.185 ----- -0.878 0.780 ----- RESID 47 (G): ----- ----- ----- 1.602 ----- ----- RESID 48 (R): ----- -0.164 0.555 1.659 -0.322 ----- RESID 49 (E): -1.541 0.035 0.249 -1.262 0.656 ----- RESID 50 (M): -0.586 -0.175 -1.447 -0.491 -0.327 ----- RESID 51 (A): -1.722 0.146 0.001 -1.077 -0.062 ----- RESID 52 (T): -6.135 0.275 1.504 -1.301 -0.134 ----- RESID 53 (P): ----- -0.266 0.112 0.304 -1.113 ----- RESID 54 (E): 2.779 -0.049 0.721 0.764 -1.810 ----- RESID 55 (A): 3.296 0.197 1.783 -0.297 0.315 ----- RESID 56 (G): -1.209 ----- -2.034 -0.195 ----- ----- RESID 57 (V): -0.206 -0.376 -0.587 1.781 0.880 ----- RESID 58 (A): -3.140 0.043 0.921 -0.287 -0.354 ----- RESID 59 (L): -0.470 0.220 -0.635 -0.210 -0.310 ----- RESID 60 (L): -1.141 0.031 -0.410 -0.479 -1.015 ----- RESID 61 (E): 1.616 0.408 0.516 -0.277 -0.012 ----- RESID 62 (K): 1.205 0.029 0.782 0.097 -0.657 ----- RESID 63 (I): 1.294 -0.145 0.263 0.372 -0.295 ----- RESID 64 (W): -1.292 0.350 -0.779 -0.918 -0.400 ----- RESID 65 (T): -2.992 -0.101 0.296 -0.176 1.023 ----- RESID 66 (M): 0.987 -0.256 0.363 2.057 0.803 ----- RESID 67 (I): -1.811 0.122 1.037 1.508 1.263 ----- RESID 68 (E): 1.433 0.293 0.335 0.577 -0.158 ----- RESID 69 (N): -2.542 -0.012 0.836 1.960 -1.702 ----- RESID 70 (E): 1.656 0.726 0.483 -2.560 2.260 ----- RESID 71 (A): 3.650 0.137 -1.779 0.191 1.326 ----- RESID 72 (N): -3.320 0.038 -0.587 -0.387 -0.721 ----- RESID 73 (R): -5.105 0.690 -0.645 -1.444 2.721 ----- RESID 74 (D): -3.372 -0.022 0.445 -1.076 0.561 ----- RESID 75 (K): -2.935 -0.062 0.102 0.478 0.882 ----- RESID 76 (E): -5.777 -0.472 -1.725 1.909 -0.744 ----- RESID 77 (P): ----- -0.013 -1.149 0.128 0.356 ----- RESID 78 (N): -0.949 0.215 -0.005 -0.097 0.796 ----- RESID 79 (F): 3.538 0.289 -0.534 -2.677 0.103 ----- RESID 80 (E): 2.052 -0.222 -0.436 0.032 -0.304 ----- RESID 81 (G): 3.173 ----- -0.410 1.215 ----- ----- RESID 82 (R): 13.621 0.705 -0.587 -2.389 1.240 ----- RESID 83 (Y): -1.056 0.818 0.800 -0.564 1.447 ----- RESID 84 (V): -3.277 -0.120 -0.034 -0.326 -0.419 ----- RESID 85 (N): 0.744 -0.103 1.891 1.264 1.365 ----- RESID 86 (M): 0.252 -0.202 -1.162 1.145 1.736 ----- RESID 87 (L): 7.251 0.125 0.221 0.789 -0.300 ----- RESID 88 (V): 1.820 0.181 -1.524 -0.932 0.206 ----- RESID 89 (T): -9.929 -0.177 -0.822 -1.690 -0.681 ----- RESID 90 (P): ----- 0.245 0.717 0.810 -0.369 ----- RESID 91 (K): -1.555 -0.027 -0.491 0.353 0.134 ----- RESID 92 (K): -2.206 0.030 -0.033 -0.102 0.075 ----- RESID 93 (A): 3.045 0.039 0.055 0.405 0.224 ----- RESID 94 (E): -0.889 0.038 -0.642 0.347 -0.068 ----- RESID 95 (G): -0.232 ----- -1.112 -0.639 ----- ----- DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 83 Average Difference: 0.098 +/- 2.928 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 91 Average Difference: -0.039 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 88 Average Difference: 0.018 +/- 0.879 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 91 Average Difference: 0.054 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 86 Average Difference: -0.016 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 123.447 -0.158 RESID 5 (V): HA 4.019 4.019 4.413 -0.394 RESID 5 (V): C 175.799 175.799 175.764 0.035 RESID 5 (V): CA 62.120 62.120 61.526 0.594 RESID 5 (V): CB 32.757 32.757 33.647 -0.890 RESID 6 (I): N 126.794 126.794 126.314 0.480 RESID 6 (I): HA 3.967 3.967 3.987 -0.020 RESID 6 (I): C 175.103 175.103 175.310 -0.207 RESID 6 (I): CA 60.227 60.227 61.262 -1.035 RESID 6 (I): CB 38.565 38.565 37.742 0.823 RESID 7 (D): N 127.797 127.797 128.542 -0.745 RESID 7 (D): HA 4.544 4.544 4.659 -0.115 RESID 7 (D): C 174.000 174.000 175.079 -1.079 RESID 7 (D): CA 53.591 53.591 54.053 -0.462 RESID 7 (D): CB 42.152 42.152 42.119 0.033 RESID 8 (I): N 122.764 122.764 124.341 -1.577 RESID 8 (I): HA 4.320 4.320 4.188 0.132 RESID 8 (I): C 176.337 176.337 175.462 0.875 RESID 8 (I): CA 60.176 60.176 60.214 -0.038 RESID 8 (I): CB 39.542 39.542 40.050 -0.508 RESID 9 (K): N 127.990 127.990 126.632 1.358 RESID 9 (K): HA 4.322 4.322 4.392 -0.070 RESID 9 (K): C 174.759 174.759 175.231 -0.472 RESID 9 (K): CA 52.315 52.315 54.169 -1.854 RESID 9 (K): CB 32.902 32.902 33.499 -0.597 RESID 10 (E): N 123.021 123.021 120.439 2.582 RESID 10 (E): HA 5.135 5.135 4.794 0.341 RESID 10 (E): C 176.215 176.215 175.609 0.606 RESID 10 (E): CA 54.902 54.902 55.245 -0.343 RESID 10 (E): CB 32.037 32.037 31.712 0.325 RESID 11 (I): N 126.526 126.526 126.927 -0.401 RESID 11 (I): HA 4.335 4.335 4.184 0.151 RESID 11 (I): C 174.334 174.334 174.801 -0.467 RESID 11 (I): CA 60.310 60.310 60.300 0.010 RESID 11 (I): CB 39.826 39.826 38.964 0.862 RESID 12 (K): N 128.164 128.164 128.880 -0.716 RESID 12 (K): HA 5.345 5.345 5.156 0.189 RESID 12 (K): C 176.378 176.378 175.519 0.859 RESID 12 (K): CA 55.940 55.940 55.847 0.093 RESID 12 (K): CB 34.056 34.056 33.907 0.149 RESID 13 (L): N 121.881 121.881 125.393 -3.512 RESID 13 (L): HA 4.954 4.954 4.799 0.155 RESID 13 (L): C 175.137 175.137 175.022 0.115 RESID 13 (L): CA 53.974 53.974 53.532 0.442 RESID 13 (L): CB 46.284 46.284 46.838 -0.554 RESID 14 (S): N 115.759 115.759 113.589 2.170 RESID 14 (S): HA 4.889 4.889 5.332 -0.443 RESID 14 (S): C 173.993 173.993 175.152 -1.159 RESID 14 (S): CA 56.052 56.052 56.748 -0.697 RESID 14 (S): CB 64.775 64.775 65.918 -1.143 RESID 15 (V): N 120.993 120.993 122.424 -1.431 RESID 15 (V): HA 3.734 3.734 3.788 -0.054 RESID 15 (V): C 176.964 176.964 177.045 -0.081 RESID 15 (V): CA 65.427 65.427 66.391 -0.964 RESID 15 (V): CB 31.785 31.785 31.963 -0.178 RESID 16 (K): N 118.897 118.897 119.140 -0.243 RESID 16 (K): HA 4.401 4.401 4.375 0.026 RESID 16 (K): C 175.489 175.489 175.225 0.264 RESID 16 (K): CA 55.155 55.155 55.824 -0.669 RESID 16 (K): CB 30.929 30.929 30.502 0.427 RESID 17 (I): N 122.247 122.247 120.657 1.590 RESID 17 (I): HA 4.185 4.185 4.319 -0.134 RESID 17 (I): C 173.426 173.426 174.881 -1.455 RESID 17 (I): CA 61.276 61.276 60.265 1.011 RESID 17 (I): CB 39.080 39.080 40.348 -1.268 RESID 18 (A): N 129.434 129.434 128.708 0.726 RESID 18 (A): HA 4.479 4.479 4.458 0.021 RESID 18 (A): C 179.130 179.130 178.133 0.997 RESID 18 (A): CA 51.437 51.437 51.952 -0.515 RESID 18 (A): CB 19.909 19.909 19.867 0.042 RESID 19 (Q): HA 3.797 3.797 3.973 -0.176 RESID 19 (Q): CA 59.231 59.231 59.294 -0.063 RESID 19 (Q): CB 28.175 28.175 28.522 -0.347 RESID 20 (N): HA 4.430 4.430 4.487 -0.057 RESID 20 (N): C 177.272 177.272 177.377 -0.105 RESID 20 (N): CA 56.184 56.184 56.233 -0.049 RESID 20 (N): CB 37.453 37.453 37.844 -0.392 RESID 21 (D): N 119.132 119.132 119.749 -0.617 RESID 21 (D): HA 4.798 4.798 4.503 0.295 RESID 21 (D): C 178.707 178.707 178.585 0.122 RESID 21 (D): CA 56.886 56.886 56.680 0.206 RESID 21 (D): CB 40.665 40.665 40.633 0.032 RESID 22 (I): N 122.030 122.030 120.078 1.952 RESID 22 (I): HA 3.418 3.418 3.666 -0.248 RESID 22 (I): C 177.454 177.454 177.934 -0.480 RESID 22 (I): CA 66.726 66.726 65.351 1.375 RESID 22 (I): CB 37.566 37.566 37.892 -0.326 RESID 23 (N): N 116.728 116.728 117.875 -1.147 RESID 23 (N): HA 4.213 4.213 4.497 -0.284 RESID 23 (N): C 178.260 178.260 177.547 0.713 RESID 23 (N): CA 56.274 56.274 55.446 0.828 RESID 23 (N): CB 37.208 37.208 38.648 -1.440 RESID 24 (Y): N 119.864 119.864 120.810 -0.946 RESID 24 (Y): HA 4.293 4.293 4.375 -0.082 RESID 24 (Y): C 177.719 177.719 177.468 0.251 RESID 24 (Y): CA 61.048 61.048 61.595 -0.547 RESID 24 (Y): CB 38.283 38.283 39.110 -0.827 RESID 25 (K): N 119.730 119.730 119.452 0.278 RESID 25 (K): HA 4.111 4.111 4.153 -0.042 RESID 25 (K): C 179.152 179.152 178.968 0.184 RESID 25 (K): CA 59.162 59.162 59.705 -0.543 RESID 25 (K): CB 32.294 32.294 32.797 -0.504 RESID 26 (V): N 119.387 119.387 116.598 2.789 RESID 26 (V): HA 3.620 3.620 3.833 -0.213 RESID 26 (V): C 177.017 177.017 177.376 -0.359 RESID 26 (V): CA 67.661 67.661 66.506 1.155 RESID 26 (V): CB 31.550 31.550 30.987 0.563 RESID 27 (K): N 120.420 120.420 119.918 0.502 RESID 27 (K): HA 3.946 3.946 3.902 0.044 RESID 27 (K): C 179.458 179.458 178.451 1.007 RESID 27 (K): CA 59.878 59.878 59.550 0.328 RESID 27 (K): CB 31.848 31.848 32.026 -0.178 RESID 28 (H): N 118.160 118.160 117.427 0.733 RESID 28 (H): HA 4.187 4.187 4.549 -0.362 RESID 28 (H): C 177.085 177.085 177.395 -0.310 RESID 28 (H): CA 57.885 57.885 59.566 -1.681 RESID 28 (H): CB 29.756 29.756 29.598 0.158 RESID 29 (A): N 120.579 120.579 122.237 -1.658 RESID 29 (A): HA 3.998 3.998 4.369 -0.371 RESID 29 (A): C 179.299 179.299 179.748 -0.449 RESID 29 (A): CA 55.567 55.567 55.294 0.273 RESID 29 (A): CB 19.449 19.449 18.501 0.948 RESID 30 (L): N 117.262 117.262 117.394 -0.132 RESID 30 (L): HA 4.075 4.075 3.963 0.112 RESID 30 (L): C 180.017 180.017 179.001 1.016 RESID 30 (L): CA 58.232 58.232 57.725 0.507 RESID 30 (L): CB 41.326 41.326 41.505 -0.179 RESID 31 (E): N 120.625 120.625 118.997 1.628 RESID 31 (E): HA 4.068 4.068 3.846 0.222 RESID 31 (E): C 179.572 179.572 179.035 0.537 RESID 31 (E): CA 59.275 59.275 59.138 0.137 RESID 31 (E): CB 28.975 28.975 28.877 0.098 RESID 32 (F): N 118.245 118.245 117.492 0.753 RESID 32 (F): HA 4.526 4.526 4.267 0.259 RESID 32 (F): C 179.123 179.123 177.751 1.372 RESID 32 (F): CA 58.697 58.697 61.052 -2.355 RESID 32 (F): CB 37.252 37.252 38.653 -1.401 RESID 33 (L): N 121.684 121.684 121.094 0.590 RESID 33 (L): HA 4.591 4.591 4.321 0.270 RESID 33 (L): C 181.655 181.655 179.885 1.770 RESID 33 (L): CA 58.172 58.172 58.085 0.087 RESID 33 (L): CB 41.692 41.692 41.503 0.189 RESID 34 (E): N 122.046 122.046 116.892 5.154 RESID 34 (E): HA 4.152 4.152 4.066 0.086 RESID 34 (E): C 178.237 178.237 177.691 0.546 RESID 34 (E): CA 59.146 59.146 58.611 0.535 RESID 34 (E): CB 29.234 29.234 29.051 0.183 RESID 35 (Q): N 115.697 115.697 115.228 0.469 RESID 35 (Q): HA 4.387 4.387 4.376 0.011 RESID 35 (Q): C 176.456 176.456 176.501 -0.045 RESID 35 (Q): CA 55.686 55.686 55.522 0.164 RESID 35 (Q): CB 29.196 29.196 29.617 -0.421 RESID 36 (G): N 108.291 108.291 106.592 1.699 RESID 36 (G): C 174.673 174.673 174.132 0.541 RESID 36 (G): CA 45.527 45.527 45.222 0.305 RESID 37 (K): N 120.464 120.464 118.780 1.684 RESID 37 (K): HA 4.497 4.497 4.717 -0.220 RESID 37 (K): C 174.580 174.580 175.011 -0.431 RESID 37 (K): CA 55.089 55.089 54.024 1.065 RESID 37 (K): CB 32.745 32.745 35.889 -3.144 RESID 38 (H): N 116.878 116.878 117.938 -1.060 RESID 38 (H): HA 5.019 5.019 4.952 0.067 RESID 38 (H): C 175.268 175.268 174.422 0.846 RESID 38 (H): CA 54.150 54.150 55.965 -1.815 RESID 38 (H): CB 32.877 32.877 32.835 0.042 RESID 39 (V): N 119.782 119.782 121.180 -1.398 RESID 39 (V): HA 4.796 4.796 4.470 0.326 RESID 39 (V): C 173.320 173.320 174.100 -0.780 RESID 39 (V): CA 60.766 60.766 61.239 -0.473 RESID 39 (V): CB 35.433 35.433 33.630 1.803 RESID 40 (R): N 128.358 128.358 127.116 1.242 RESID 40 (R): HA 5.115 5.115 4.649 0.466 RESID 40 (R): C 175.659 175.659 174.963 0.696 RESID 40 (R): CA 53.822 53.822 54.598 -0.776 RESID 40 (R): CB 33.007 33.007 31.522 1.485 RESID 41 (F): N 126.396 126.396 127.660 -1.264 RESID 41 (F): HA 5.178 5.178 5.156 0.022 RESID 41 (F): C 176.107 176.107 175.347 0.760 RESID 41 (F): CA 57.696 57.696 57.756 -0.060 RESID 41 (F): CB 42.046 42.046 39.961 2.085 RESID 42 (R): N 120.641 120.641 124.254 -3.613 RESID 42 (R): HA 5.539 5.539 5.309 0.230 RESID 42 (R): C 175.010 175.010 174.565 0.445 RESID 42 (R): CA 54.695 54.695 55.070 -0.375 RESID 42 (R): CB 34.374 34.374 33.563 0.811 RESID 43 (V): N 125.565 125.565 124.688 0.877 RESID 43 (V): HA 4.665 4.665 5.107 -0.442 RESID 43 (V): C 175.325 175.325 173.775 1.550 RESID 43 (V): CA 60.816 60.816 59.769 1.047 RESID 43 (V): CB 32.983 32.983 35.179 -2.196 RESID 44 (F): N 128.291 128.291 130.213 -1.922 RESID 44 (F): HA 4.618 4.618 4.619 -0.001 RESID 44 (F): C 174.477 174.477 174.044 0.433 RESID 44 (F): CA 56.148 56.148 55.837 0.311 RESID 44 (F): CB 39.941 39.941 41.610 -1.669 RESID 45 (L): N 128.360 128.360 128.347 0.013 RESID 45 (L): HA 4.391 4.391 4.315 0.076 RESID 45 (L): C 174.342 174.342 175.554 -1.212 RESID 45 (L): CA 53.586 53.586 54.124 -0.539 RESID 45 (L): CB 41.113 41.113 41.914 -0.801 RESID 46 (K): HA 4.092 4.092 4.385 -0.293 RESID 46 (K): CA 55.079 55.079 55.593 -0.513 RESID 46 (K): CB 34.295 34.295 33.715 0.580 RESID 47 (G): CA 46.813 46.813 45.098 1.715 RESID 48 (R): HA 4.200 4.200 4.271 -0.071 RESID 48 (R): C 178.069 178.069 177.664 0.405 RESID 48 (R): CA 57.862 57.862 56.831 1.030 RESID 48 (R): CB 29.444 29.444 29.822 -0.378 RESID 49 (E): N 119.779 119.779 120.771 -0.992 RESID 49 (E): HA 4.053 4.053 3.983 0.070 RESID 49 (E): C 178.227 178.227 177.932 0.295 RESID 49 (E): CA 57.436 57.436 58.608 -1.173 RESID 49 (E): CB 29.745 29.745 29.169 0.576 RESID 50 (M): N 116.370 116.370 118.514 -2.144 RESID 50 (M): HA 4.024 4.024 4.048 -0.024 RESID 50 (M): C 175.912 175.912 177.067 -1.155 RESID 50 (M): CA 56.664 56.664 57.826 -1.162 RESID 50 (M): CB 32.033 32.033 32.541 -0.508 RESID 51 (A): N 118.880 118.880 120.280 -1.400 RESID 51 (A): HA 4.344 4.344 4.189 0.155 RESID 51 (A): C 177.746 177.746 177.760 -0.014 RESID 51 (A): CA 52.391 52.391 53.501 -1.110 RESID 51 (A): CB 19.443 19.443 19.372 0.071 RESID 52 (T): N 108.299 108.299 110.690 -2.391 RESID 52 (T): HA 4.869 4.869 4.609 0.260 RESID 52 (T): C 173.933 173.933 172.683 1.250 RESID 52 (T): CA 57.554 57.554 58.741 -1.187 RESID 52 (T): CB 69.479 69.479 69.966 -0.487 RESID 53 (P): HA 3.931 3.931 4.090 -0.159 RESID 53 (P): C 178.185 178.185 178.309 -0.124 RESID 53 (P): CA 65.019 65.019 63.995 1.024 RESID 53 (P): CB 30.516 30.516 31.588 -1.072 RESID 54 (E): N 120.653 120.653 119.004 1.649 RESID 54 (E): HA 4.016 4.016 4.053 -0.037 RESID 54 (E): C 178.608 178.608 177.783 0.825 RESID 54 (E): CA 59.472 59.472 58.905 0.567 RESID 54 (E): CB 27.419 27.419 29.155 -1.736 RESID 55 (A): N 124.380 124.380 120.887 3.493 RESID 55 (A): HA 4.323 4.323 4.107 0.216 RESID 55 (A): C 181.502 181.502 179.727 1.775 RESID 55 (A): CA 54.780 54.780 55.000 -0.220 RESID 55 (A): CB 18.401 18.401 18.078 0.323 RESID 56 (G): N 105.673 105.673 106.845 -1.172 RESID 56 (G): C 174.278 174.278 176.219 -1.941 RESID 56 (G): CA 46.879 46.879 47.014 -0.135 RESID 57 (V): N 122.685 122.685 123.234 -0.549 RESID 57 (V): HA 3.322 3.322 3.664 -0.342 RESID 57 (V): C 177.134 177.134 177.678 -0.544 RESID 57 (V): CA 67.396 67.396 66.179 1.217 RESID 57 (V): CB 31.769 31.769 31.377 0.392 RESID 58 (A): N 119.580 119.580 122.680 -3.100 RESID 58 (A): HA 4.094 4.094 4.283 -0.189 RESID 58 (A): C 180.788 180.788 179.840 0.948 RESID 58 (A): CA 55.053 55.053 54.995 0.058 RESID 58 (A): CB 17.854 17.854 18.490 -0.636 RESID 59 (L): N 119.723 119.723 120.241 -0.518 RESID 59 (L): HA 4.258 4.258 4.029 0.229 RESID 59 (L): C 178.024 178.024 178.664 -0.640 RESID 59 (L): CA 57.710 57.710 58.007 -0.297 RESID 59 (L): CB 41.701 41.701 42.010 -0.309 RESID 60 (L): N 117.978 117.978 118.897 -0.919 RESID 60 (L): HA 3.857 3.857 3.786 0.071 RESID 60 (L): C 178.851 178.851 179.125 -0.274 RESID 60 (L): CA 57.644 57.644 58.214 -0.570 RESID 60 (L): CB 40.288 40.288 41.427 -1.139 RESID 61 (E): N 119.906 119.906 119.075 0.831 RESID 61 (E): HA 4.491 4.491 4.040 0.452 RESID 61 (E): C 179.519 179.519 178.968 0.551 RESID 61 (E): CA 58.742 58.742 59.836 -1.094 RESID 61 (E): CB 28.813 28.813 29.231 -0.418 RESID 62 (K): N 122.015 122.015 120.531 1.484 RESID 62 (K): HA 4.128 4.128 4.074 0.054 RESID 62 (K): C 179.843 179.843 179.085 0.758 RESID 62 (K): CA 59.337 59.337 59.311 0.026 RESID 62 (K): CB 31.647 31.647 32.455 -0.808 RESID 63 (I): N 120.882 120.882 119.566 1.316 RESID 63 (I): HA 3.496 3.496 3.751 -0.255 RESID 63 (I): C 177.761 177.761 177.539 0.222 RESID 63 (I): CA 65.182 65.182 64.711 0.471 RESID 63 (I): CB 37.386 37.386 38.125 -0.739 RESID 64 (W): N 120.279 120.279 122.534 -2.255 RESID 64 (W): HA 4.484 4.484 4.147 0.337 RESID 64 (W): C 177.056 177.056 177.607 -0.551 RESID 64 (W): CA 59.094 59.094 60.227 -1.133 RESID 64 (W): CB 29.635 29.635 30.145 -0.510 RESID 65 (T): N 109.483 109.483 110.732 -1.249 RESID 65 (T): HA 3.744 3.744 3.855 -0.111 RESID 65 (T): C 176.224 176.224 175.968 0.256 RESID 65 (T): CA 65.568 65.568 64.491 1.077 RESID 65 (T): CB 69.308 69.308 68.252 1.056 RESID 66 (M): N 117.791 117.791 118.643 -0.852 RESID 66 (M): HA 4.110 4.110 4.206 -0.096 RESID 66 (M): C 177.782 177.782 177.324 0.458 RESID 66 (M): CA 58.304 58.304 58.425 -0.121 RESID 66 (M): CB 34.040 34.040 33.010 1.030 RESID 67 (I): N 109.871 109.871 111.897 -2.026 RESID 67 (I): HA 4.642 4.642 4.380 0.262 RESID 67 (I): C 176.713 176.713 176.304 0.409 RESID 67 (I): CA 61.174 61.174 60.695 0.479 RESID 67 (I): CB 39.813 39.813 38.306 1.507 RESID 68 (E): N 121.972 121.972 121.559 0.413 RESID 68 (E): HA 2.748 2.748 2.698 0.050 RESID 68 (E): C 175.855 175.855 177.353 -1.498 RESID 68 (E): CA 58.291 58.291 58.776 -0.485 RESID 68 (E): CB 28.492 28.492 27.989 0.503 RESID 69 (N): N 114.338 114.338 114.584 -0.246 RESID 69 (N): HA 4.580 4.580 4.504 0.076 RESID 69 (N): C 175.904 175.904 175.861 0.043 RESID 69 (N): CA 54.597 54.597 54.593 0.004 RESID 69 (N): CB 38.323 38.323 38.075 0.248 RESID 70 (E): N 116.936 116.936 118.006 -1.070 RESID 70 (E): HA 4.548 4.548 4.515 0.033 RESID 70 (E): C 174.941 174.941 174.701 0.240 RESID 70 (E): CA 55.983 55.983 56.493 -0.510 RESID 70 (E): CB 31.348 31.348 31.688 -0.340 RESID 71 (A): N 122.966 122.966 121.171 1.795 RESID 71 (A): HA 5.246 5.246 4.728 0.518 RESID 71 (A): C 173.907 173.907 175.434 -1.527 RESID 71 (A): CA 50.818 50.818 50.489 0.329 RESID 71 (A): CB 24.060 24.060 22.163 1.897 RESID 72 (N): N 115.820 115.820 118.692 -2.872 RESID 72 (N): HA 5.441 5.441 5.328 0.113 RESID 72 (N): C 174.137 174.137 174.729 -0.592 RESID 72 (N): CA 51.659 51.659 52.041 -0.382 RESID 72 (N): CB 42.186 42.186 42.321 -0.135 RESID 73 (R): N 118.340 118.340 123.590 -5.250 RESID 73 (R): HA 4.778 4.778 3.997 0.781 RESID 73 (R): C 174.674 174.674 175.836 -1.162 RESID 73 (R): CA 54.869 54.869 56.127 -1.258 RESID 73 (R): CB 32.125 32.125 29.777 2.348 RESID 74 (D): N 124.007 124.007 128.039 -4.032 RESID 74 (D): HA 4.542 4.542 4.525 0.017 RESID 74 (D): C 175.935 175.935 176.085 -0.150 RESID 74 (D): CA 55.397 55.397 56.253 -0.856 RESID 74 (D): CB 42.220 42.220 41.939 0.281 RESID 75 (K): N 116.482 116.482 116.475 0.007 RESID 75 (K): HA 4.445 4.445 4.452 -0.007 RESID 75 (K): C 175.135 175.135 174.229 0.906 RESID 75 (K): CA 54.785 54.785 55.579 -0.794 RESID 75 (K): CB 35.475 35.475 34.359 1.116 RESID 76 (E): N 120.126 120.126 121.689 -1.563 RESID 76 (E): HA 3.908 3.908 4.312 -0.404 RESID 76 (E): C 173.204 173.204 175.239 -2.035 RESID 76 (E): CA 55.524 55.524 54.758 0.766 RESID 76 (E): CB 27.511 27.511 29.154 -1.643 RESID 77 (P): HA 4.777 4.777 4.679 0.098 RESID 77 (P): C 174.933 174.933 176.248 -1.315 RESID 77 (P): CA 63.422 63.422 62.884 0.538 RESID 77 (P): CB 32.391 32.391 32.245 0.146 RESID 78 (N): N 119.292 119.292 121.195 -1.903 RESID 78 (N): HA 5.093 5.093 4.925 0.168 RESID 78 (N): C 172.876 172.876 173.278 -0.402 RESID 78 (N): CA 51.928 51.928 52.147 -0.219 RESID 78 (N): CB 42.017 42.017 41.781 0.236 RESID 79 (F): N 125.023 125.023 124.731 0.292 RESID 79 (F): HA 5.423 5.423 5.117 0.306 RESID 79 (F): C 174.552 174.552 174.728 -0.176 RESID 79 (F): CA 55.210 55.210 57.520 -2.310 RESID 79 (F): CB 40.109 40.109 40.026 0.083 RESID 80 (E): N 128.920 128.920 128.847 0.073 RESID 80 (E): HA 4.208 4.208 4.493 -0.285 RESID 80 (E): C 175.538 175.538 176.291 -0.753 RESID 80 (E): CA 55.724 55.724 54.733 0.991 RESID 80 (E): CB 32.135 32.135 31.651 0.483 RESID 81 (G): N 116.695 116.695 115.602 1.093 RESID 81 (G): C 173.950 173.950 174.503 -0.553 RESID 81 (G): CA 46.967 46.967 46.697 0.270 RESID 82 (R): N 124.481 124.481 122.460 2.021 RESID 82 (R): HA 4.539 4.539 4.359 0.180 RESID 82 (R): C 173.437 173.437 174.399 -0.962 RESID 82 (R): CA 55.156 55.156 55.142 0.013 RESID 82 (R): CB 30.255 30.255 32.077 -1.821 RESID 83 (Y): N 114.539 114.539 118.227 -3.688 RESID 83 (Y): HA 5.948 5.948 5.368 0.580 RESID 83 (Y): C 175.909 175.909 174.461 1.448 RESID 83 (Y): CA 56.057 56.057 56.532 -0.475 RESID 83 (Y): CB 42.999 42.999 42.014 0.985 RESID 84 (V): N 118.812 118.812 122.601 -3.789 RESID 84 (V): HA 4.867 4.867 4.691 0.176 RESID 84 (V): C 174.982 174.982 175.447 -0.465 RESID 84 (V): CA 61.235 61.235 61.329 -0.094 RESID 84 (V): CB 32.491 32.491 31.497 0.994 RESID 85 (N): N 124.630 124.630 127.181 -2.551 RESID 85 (N): HA 6.004 6.004 6.026 -0.022 RESID 85 (N): C 175.392 175.392 173.853 1.539 RESID 85 (N): CA 52.596 52.596 51.943 0.653 RESID 85 (N): CB 44.206 44.206 42.225 1.981 RESID 86 (M): N 118.969 118.969 121.352 -2.383 RESID 86 (M): HA 4.640 4.640 4.897 -0.257 RESID 86 (M): C 172.378 172.378 173.243 -0.865 RESID 86 (M): CA 56.158 56.158 54.554 1.604 RESID 86 (M): CB 39.138 39.138 36.940 2.198 RESID 87 (L): N 131.886 131.886 125.528 6.358 RESID 87 (L): HA 5.381 5.381 5.156 0.225 RESID 87 (L): C 176.003 176.003 175.750 0.253 RESID 87 (L): CA 54.130 54.130 53.494 0.636 RESID 87 (L): CB 44.473 44.473 44.768 -0.295 RESID 88 (V): N 121.165 121.165 119.652 1.513 RESID 88 (V): HA 5.510 5.510 5.195 0.315 RESID 88 (V): C 173.666 173.666 175.363 -1.697 RESID 88 (V): CA 58.600 58.600 60.123 -1.523 RESID 88 (V): CB 34.793 34.793 34.101 0.692 RESID 89 (T): N 111.786 111.786 122.074 -10.288 RESID 89 (T): HA 4.720 4.720 4.788 -0.068 RESID 89 (T): C 171.898 171.898 172.660 -0.762 RESID 89 (T): CA 57.985 57.985 59.526 -1.541 RESID 89 (T): CB 69.113 69.113 69.674 -0.561 RESID 90 (P): HA 4.583 4.583 4.445 0.138 RESID 90 (P): C 177.403 177.403 176.751 0.652 RESID 90 (P): CA 63.531 63.531 62.666 0.865 RESID 90 (P): CB 32.043 32.043 32.295 -0.252 RESID 91 (K): N 123.696 123.696 123.610 0.086 RESID 91 (K): HA 4.111 4.111 4.191 -0.080 RESID 91 (K): C 176.568 176.568 175.960 0.608 RESID 91 (K): CA 57.208 57.208 57.323 -0.115 RESID 91 (K): CB 33.183 33.183 31.861 1.322 RESID 92 (K): N 122.054 122.054 123.517 -1.463 RESID 92 (K): HA 4.316 4.316 4.528 -0.212 RESID 92 (K): C 175.956 175.956 175.747 0.209 RESID 92 (K): CA 55.942 55.942 55.062 0.880 RESID 92 (K): CB 33.000 33.000 35.512 -2.512 RESID 93 (A): N 126.278 126.278 126.731 -0.453 RESID 93 (A): HA 4.341 4.341 4.482 -0.141 RESID 93 (A): C 177.592 177.592 177.294 0.298 RESID 93 (A): CA 52.279 52.279 51.365 0.914 RESID 93 (A): CB 19.332 19.332 19.266 0.066 RESID 94 (E): N 120.522 120.522 124.309 -3.787 RESID 94 (E): HA 4.284 4.284 4.040 0.244 RESID 94 (E): C 177.041 177.041 176.390 0.651 RESID 94 (E): CA 56.606 56.606 56.089 0.517 RESID 94 (E): CB 30.353 30.353 28.642 1.711 RESID 95 (G): N 109.755 109.755 112.743 -2.988 RESID 95 (G): C 173.939 173.939 174.250 -0.311 RESID 95 (G): CA 45.168 45.168 44.910 0.258 N HA C CA CB H RESID 6 (I): 0.480 -0.020 -0.207 -1.035 0.823 ----- RESID 7 (D): -0.745 -0.115 -1.079 -0.462 0.033 ----- RESID 8 (I): -1.577 0.132 0.875 -0.038 -0.508 ----- RESID 9 (K): 1.358 -0.070 -0.472 -1.854 -0.597 ----- RESID 10 (E): 2.582 0.341 0.606 -0.343 0.325 ----- RESID 11 (I): -0.401 0.151 -0.467 0.010 0.862 ----- RESID 12 (K): -0.716 0.189 0.859 0.093 0.149 ----- RESID 13 (L): -3.512 0.155 0.115 0.442 -0.554 ----- RESID 14 (S): 2.170 -0.443 -1.159 -0.697 -1.143 ----- RESID 15 (V): -1.431 -0.054 -0.081 -0.964 -0.178 ----- RESID 16 (K): -0.243 0.026 0.264 -0.669 0.427 ----- RESID 17 (I): 1.590 -0.134 -1.455 1.011 -1.268 ----- RESID 18 (A): 0.726 0.021 0.997 -0.515 0.042 ----- RESID 19 (Q): ----- -0.176 ----- -0.063 -0.347 ----- RESID 20 (N): ----- -0.057 -0.105 -0.049 -0.392 ----- RESID 21 (D): -0.617 0.295 0.122 0.206 0.032 ----- RESID 22 (I): 1.952 -0.248 -0.480 1.375 -0.326 ----- RESID 23 (N): -1.147 -0.284 0.713 0.828 -1.440 ----- RESID 24 (Y): -0.946 -0.082 0.251 -0.547 -0.827 ----- RESID 25 (K): 0.278 -0.042 0.184 -0.543 -0.504 ----- RESID 26 (V): 2.789 -0.213 -0.359 1.155 0.563 ----- RESID 27 (K): 0.502 0.044 1.007 0.328 -0.178 ----- RESID 28 (H): 0.733 -0.362 -0.310 -1.681 0.158 ----- RESID 29 (A): -1.658 -0.371 -0.449 0.273 0.948 ----- RESID 30 (L): -0.132 0.112 1.016 0.507 -0.179 ----- RESID 31 (E): 1.628 0.222 0.537 0.137 0.098 ----- RESID 32 (F): 0.753 0.259 1.372 -2.355 -1.401 ----- RESID 33 (L): 0.590 0.270 1.770 0.087 0.189 ----- RESID 34 (E): 5.154 0.086 0.546 0.535 0.183 ----- RESID 35 (Q): 0.469 0.011 -0.045 0.164 -0.421 ----- RESID 36 (G): 1.699 ----- 0.541 0.305 ----- ----- RESID 37 (K): 1.684 -0.220 -0.431 1.065 -3.144 ----- RESID 38 (H): -1.060 0.067 0.846 -1.815 0.042 ----- RESID 39 (V): -1.398 0.326 -0.780 -0.473 1.803 ----- RESID 40 (R): 1.242 0.466 0.696 -0.776 1.485 ----- RESID 41 (F): -1.264 0.022 0.760 -0.060 2.085 ----- RESID 42 (R): -3.613 0.230 0.445 -0.375 0.811 ----- RESID 43 (V): 0.877 -0.442 1.550 1.047 -2.196 ----- RESID 44 (F): -1.922 -0.001 0.433 0.311 -1.669 ----- RESID 45 (L): 0.013 0.076 -1.212 -0.539 -0.801 ----- RESID 46 (K): ----- -0.293 ----- -0.513 0.580 ----- RESID 47 (G): ----- ----- ----- 1.715 ----- ----- RESID 48 (R): ----- -0.071 0.405 1.030 -0.378 ----- RESID 49 (E): -0.992 0.070 0.295 -1.173 0.576 ----- RESID 50 (M): -2.144 -0.024 -1.155 -1.162 -0.508 ----- RESID 51 (A): -1.400 0.155 -0.014 -1.110 0.071 ----- RESID 52 (T): -2.391 0.260 1.250 -1.187 -0.487 ----- RESID 53 (P): ----- -0.159 -0.124 1.024 -1.072 ----- RESID 54 (E): 1.649 -0.037 0.825 0.567 -1.736 ----- RESID 55 (A): 3.493 0.216 1.775 -0.220 0.323 ----- RESID 56 (G): -1.172 ----- -1.941 -0.135 ----- ----- RESID 57 (V): -0.549 -0.342 -0.544 1.217 0.392 ----- RESID 58 (A): -3.100 -0.189 0.948 0.058 -0.636 ----- RESID 59 (L): -0.518 0.229 -0.640 -0.297 -0.309 ----- RESID 60 (L): -0.919 0.071 -0.274 -0.570 -1.139 ----- RESID 61 (E): 0.831 0.452 0.551 -1.094 -0.418 ----- RESID 62 (K): 1.484 0.054 0.758 0.026 -0.808 ----- RESID 63 (I): 1.316 -0.255 0.222 0.471 -0.739 ----- RESID 64 (W): -2.255 0.337 -0.551 -1.133 -0.510 ----- RESID 65 (T): -1.249 -0.111 0.256 1.077 1.056 ----- RESID 66 (M): -0.852 -0.096 0.458 -0.121 1.030 ----- RESID 67 (I): -2.026 0.262 0.409 0.479 1.507 ----- RESID 68 (E): 0.413 0.050 -1.498 -0.485 0.503 ----- RESID 69 (N): -0.246 0.076 0.043 0.004 0.248 ----- RESID 70 (E): -1.070 0.033 0.240 -0.510 -0.340 ----- RESID 71 (A): 1.795 0.518 -1.527 0.329 1.897 ----- RESID 72 (N): -2.872 0.113 -0.592 -0.382 -0.135 ----- RESID 73 (R): -5.250 0.781 -1.162 -1.258 2.348 ----- RESID 74 (D): -4.032 0.017 -0.150 -0.856 0.281 ----- RESID 75 (K): 0.007 -0.007 0.906 -0.794 1.116 ----- RESID 76 (E): -1.563 -0.404 -2.035 0.766 -1.643 ----- RESID 77 (P): ----- 0.098 -1.315 0.538 0.146 ----- RESID 78 (N): -1.903 0.168 -0.402 -0.219 0.236 ----- RESID 79 (F): 0.292 0.306 -0.176 -2.310 0.083 ----- RESID 80 (E): 0.073 -0.285 -0.753 0.991 0.483 ----- RESID 81 (G): 1.093 ----- -0.553 0.270 ----- ----- RESID 82 (R): 2.021 0.180 -0.962 0.013 -1.821 ----- RESID 83 (Y): -3.688 0.580 1.448 -0.475 0.985 ----- RESID 84 (V): -3.789 0.176 -0.465 -0.094 0.994 ----- RESID 85 (N): -2.551 -0.022 1.539 0.653 1.981 ----- RESID 86 (M): -2.383 -0.257 -0.865 1.604 2.198 ----- RESID 87 (L): 6.358 0.225 0.253 0.636 -0.295 ----- RESID 88 (V): 1.513 0.315 -1.697 -1.523 0.692 ----- RESID 89 (T): -10.288 -0.068 -0.762 -1.541 -0.561 ----- RESID 90 (P): ----- 0.138 0.652 0.865 -0.252 ----- RESID 91 (K): 0.086 -0.080 0.608 -0.115 1.322 ----- RESID 92 (K): -1.463 -0.212 0.209 0.880 -2.512 ----- RESID 93 (A): -0.453 -0.141 0.298 0.914 0.066 ----- RESID 94 (E): -3.787 0.244 0.651 0.517 1.711 ----- RESID 95 (G): -2.988 ----- -0.311 0.258 ----- ----- DATA CS_STAT_INFO N RMS: 2.332 ppm Count: 83 Average Difference: 0.467 +/- 2.299 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 91 Average Difference: -0.050 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.851 ppm Count: 88 Average Difference: -0.022 +/- 0.855 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 91 Average Difference: 0.085 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 1.053 ppm Count: 86 Average Difference: 0.016 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 124.202 -0.913 RESID 5 (V): HA 4.019 4.019 4.184 -0.165 RESID 5 (V): C 175.799 175.799 175.641 0.158 RESID 5 (V): CA 62.120 62.120 61.632 0.488 RESID 5 (V): CB 32.757 32.757 32.833 -0.076 RESID 6 (I): N 126.794 126.794 126.894 -0.100 RESID 6 (I): HA 3.967 3.967 4.032 -0.065 RESID 6 (I): C 175.103 175.103 175.050 0.053 RESID 6 (I): CA 60.227 60.227 61.322 -1.095 RESID 6 (I): CB 38.565 38.565 38.388 0.177 RESID 7 (D): N 127.797 127.797 128.831 -1.034 RESID 7 (D): HA 4.544 4.544 4.654 -0.110 RESID 7 (D): C 174.000 174.000 175.379 -1.379 RESID 7 (D): CA 53.591 53.591 53.647 -0.056 RESID 7 (D): CB 42.152 42.152 41.324 0.828 RESID 8 (I): N 122.764 122.764 126.405 -3.641 RESID 8 (I): HA 4.320 4.320 4.015 0.305 RESID 8 (I): C 176.337 176.337 175.709 0.628 RESID 8 (I): CA 60.176 60.176 61.225 -1.049 RESID 8 (I): CB 39.542 39.542 38.739 0.803 RESID 9 (K): N 127.990 127.990 127.896 0.094 RESID 9 (K): HA 4.322 4.322 4.359 -0.037 RESID 9 (K): C 174.759 174.759 175.132 -0.373 RESID 9 (K): CA 52.315 52.315 54.336 -2.021 RESID 9 (K): CB 32.902 32.902 33.348 -0.446 RESID 10 (E): N 123.021 123.021 121.319 1.702 RESID 10 (E): HA 5.135 5.135 4.787 0.348 RESID 10 (E): C 176.215 176.215 175.943 0.272 RESID 10 (E): CA 54.902 54.902 55.205 -0.303 RESID 10 (E): CB 32.037 32.037 32.322 -0.285 RESID 11 (I): N 126.526 126.526 127.506 -0.980 RESID 11 (I): HA 4.335 4.335 4.282 0.053 RESID 11 (I): C 174.334 174.334 174.694 -0.360 RESID 11 (I): CA 60.310 60.310 60.369 -0.059 RESID 11 (I): CB 39.826 39.826 39.709 0.117 RESID 12 (K): N 128.164 128.164 127.839 0.325 RESID 12 (K): HA 5.345 5.345 5.676 -0.331 RESID 12 (K): C 176.378 176.378 175.872 0.506 RESID 12 (K): CA 55.940 55.940 55.558 0.382 RESID 12 (K): CB 34.056 34.056 33.865 0.191 RESID 13 (L): N 121.881 121.881 121.782 0.099 RESID 13 (L): HA 4.954 4.954 4.798 0.156 RESID 13 (L): C 175.137 175.137 175.192 -0.055 RESID 13 (L): CA 53.974 53.974 54.051 -0.077 RESID 13 (L): CB 46.284 46.284 46.315 -0.030 RESID 14 (S): N 115.759 115.759 113.037 2.722 RESID 14 (S): HA 4.889 4.889 5.230 -0.341 RESID 14 (S): C 173.993 173.993 175.171 -1.178 RESID 14 (S): CA 56.052 56.052 56.718 -0.666 RESID 14 (S): CB 64.775 64.775 65.772 -0.997 RESID 15 (V): N 120.993 120.993 121.729 -0.736 RESID 15 (V): HA 3.734 3.734 3.788 -0.054 RESID 15 (V): C 176.964 176.964 176.651 0.313 RESID 15 (V): CA 65.427 65.427 65.904 -0.478 RESID 15 (V): CB 31.785 31.785 31.868 -0.083 RESID 16 (K): N 118.897 118.897 119.535 -0.638 RESID 16 (K): HA 4.401 4.401 4.437 -0.036 RESID 16 (K): C 175.489 175.489 175.232 0.257 RESID 16 (K): CA 55.155 55.155 55.376 -0.221 RESID 16 (K): CB 30.929 30.929 31.140 -0.211 RESID 17 (I): N 122.247 122.247 120.333 1.914 RESID 17 (I): HA 4.185 4.185 4.395 -0.210 RESID 17 (I): C 173.426 173.426 174.860 -1.434 RESID 17 (I): CA 61.276 61.276 59.912 1.364 RESID 17 (I): CB 39.080 39.080 40.940 -1.859 RESID 18 (A): N 129.434 129.434 127.603 1.831 RESID 18 (A): HA 4.479 4.479 4.563 -0.084 RESID 18 (A): C 179.130 179.130 178.236 0.894 RESID 18 (A): CA 51.437 51.437 51.848 -0.411 RESID 18 (A): CB 19.909 19.909 19.928 -0.019 RESID 19 (Q): HA 3.797 3.797 4.033 -0.236 RESID 19 (Q): CA 59.231 59.231 59.420 -0.189 RESID 19 (Q): CB 28.175 28.175 28.614 -0.439 RESID 20 (N): HA 4.430 4.430 4.503 -0.073 RESID 20 (N): C 177.272 177.272 177.739 -0.467 RESID 20 (N): CA 56.184 56.184 55.892 0.292 RESID 20 (N): CB 37.453 37.453 37.600 -0.147 RESID 21 (D): N 119.132 119.132 120.211 -1.079 RESID 21 (D): HA 4.798 4.798 4.541 0.257 RESID 21 (D): C 178.707 178.707 178.596 0.111 RESID 21 (D): CA 56.886 56.886 57.028 -0.142 RESID 21 (D): CB 40.665 40.665 40.790 -0.125 RESID 22 (I): N 122.030 122.030 120.094 1.936 RESID 22 (I): HA 3.418 3.418 3.618 -0.200 RESID 22 (I): C 177.454 177.454 177.907 -0.453 RESID 22 (I): CA 66.726 66.726 65.649 1.077 RESID 22 (I): CB 37.566 37.566 37.703 -0.137 RESID 23 (N): N 116.728 116.728 118.856 -2.128 RESID 23 (N): HA 4.213 4.213 4.438 -0.225 RESID 23 (N): C 178.260 178.260 177.862 0.398 RESID 23 (N): CA 56.274 56.274 56.998 -0.724 RESID 23 (N): CB 37.208 37.208 38.651 -1.444 RESID 24 (Y): N 119.864 119.864 121.677 -1.813 RESID 24 (Y): HA 4.293 4.293 4.085 0.208 RESID 24 (Y): C 177.719 177.719 177.467 0.252 RESID 24 (Y): CA 61.048 61.048 62.037 -0.989 RESID 24 (Y): CB 38.283 38.283 38.629 -0.346 RESID 25 (K): N 119.730 119.730 119.287 0.443 RESID 25 (K): HA 4.111 4.111 4.185 -0.074 RESID 25 (K): C 179.152 179.152 179.151 0.001 RESID 25 (K): CA 59.162 59.162 59.499 -0.338 RESID 25 (K): CB 32.294 32.294 32.736 -0.442 RESID 26 (V): N 119.387 119.387 119.692 -0.305 RESID 26 (V): HA 3.620 3.620 3.899 -0.279 RESID 26 (V): C 177.017 177.017 177.712 -0.695 RESID 26 (V): CA 67.661 67.661 66.248 1.413 RESID 26 (V): CB 31.550 31.550 30.969 0.581 RESID 27 (K): N 120.420 120.420 120.016 0.404 RESID 27 (K): HA 3.946 3.946 3.894 0.052 RESID 27 (K): C 179.458 179.458 178.461 0.997 RESID 27 (K): CA 59.878 59.878 59.904 -0.026 RESID 27 (K): CB 31.848 31.848 32.205 -0.357 RESID 28 (H): N 118.160 118.160 117.264 0.896 RESID 28 (H): HA 4.187 4.187 4.242 -0.055 RESID 28 (H): C 177.085 177.085 177.311 -0.226 RESID 28 (H): CA 57.885 57.885 59.075 -1.190 RESID 28 (H): CB 29.756 29.756 29.618 0.138 RESID 29 (A): N 120.579 120.579 122.362 -1.783 RESID 29 (A): HA 3.998 3.998 4.265 -0.267 RESID 29 (A): C 179.299 179.299 179.574 -0.275 RESID 29 (A): CA 55.567 55.567 55.266 0.301 RESID 29 (A): CB 19.449 19.449 18.389 1.060 RESID 30 (L): N 117.262 117.262 118.366 -1.104 RESID 30 (L): HA 4.075 4.075 3.918 0.157 RESID 30 (L): C 180.017 180.017 179.189 0.828 RESID 30 (L): CA 58.232 58.232 57.963 0.269 RESID 30 (L): CB 41.326 41.326 41.396 -0.070 RESID 31 (E): N 120.625 120.625 119.520 1.105 RESID 31 (E): HA 4.068 4.068 3.923 0.145 RESID 31 (E): C 179.572 179.572 179.392 0.180 RESID 31 (E): CA 59.275 59.275 59.336 -0.061 RESID 31 (E): CB 28.975 28.975 29.105 -0.130 RESID 32 (F): N 118.245 118.245 118.602 -0.357 RESID 32 (F): HA 4.526 4.526 4.264 0.262 RESID 32 (F): C 179.123 179.123 178.011 1.112 RESID 32 (F): CA 58.697 58.697 61.715 -3.018 RESID 32 (F): CB 37.252 37.252 38.642 -1.390 RESID 33 (L): N 121.684 121.684 120.686 0.998 RESID 33 (L): HA 4.591 4.591 4.278 0.313 RESID 33 (L): C 181.655 181.655 180.042 1.613 RESID 33 (L): CA 58.172 58.172 57.651 0.521 RESID 33 (L): CB 41.692 41.692 41.644 0.048 RESID 34 (E): N 122.046 122.046 118.433 3.613 RESID 34 (E): HA 4.152 4.152 4.153 -0.001 RESID 34 (E): C 178.237 178.237 178.420 -0.183 RESID 34 (E): CA 59.146 59.146 58.515 0.631 RESID 34 (E): CB 29.234 29.234 29.106 0.128 RESID 35 (Q): N 115.697 115.697 116.662 -0.965 RESID 35 (Q): HA 4.387 4.387 4.305 0.082 RESID 35 (Q): C 176.456 176.456 176.566 -0.110 RESID 35 (Q): CA 55.686 55.686 55.908 -0.222 RESID 35 (Q): CB 29.196 29.196 29.082 0.114 RESID 36 (G): N 108.291 108.291 107.045 1.246 RESID 36 (G): C 174.673 174.673 174.188 0.485 RESID 36 (G): CA 45.527 45.527 45.120 0.407 RESID 37 (K): N 120.464 120.464 120.482 -0.018 RESID 37 (K): HA 4.497 4.497 4.659 -0.162 RESID 37 (K): C 174.580 174.580 175.726 -1.146 RESID 37 (K): CA 55.089 55.089 54.195 0.894 RESID 37 (K): CB 32.745 32.745 34.656 -1.911 RESID 38 (H): N 116.878 116.878 118.929 -2.051 RESID 38 (H): HA 5.019 5.019 4.705 0.314 RESID 38 (H): C 175.268 175.268 174.575 0.693 RESID 38 (H): CA 54.150 54.150 56.693 -2.543 RESID 38 (H): CB 32.877 32.877 31.561 1.317 RESID 39 (V): N 119.782 119.782 122.579 -2.797 RESID 39 (V): HA 4.796 4.796 4.693 0.103 RESID 39 (V): C 173.320 173.320 174.368 -1.048 RESID 39 (V): CA 60.766 60.766 60.681 0.085 RESID 39 (V): CB 35.433 35.433 33.072 2.361 RESID 40 (R): N 128.358 128.358 127.152 1.206 RESID 40 (R): HA 5.115 5.115 4.848 0.267 RESID 40 (R): C 175.659 175.659 174.970 0.689 RESID 40 (R): CA 53.822 53.822 54.150 -0.328 RESID 40 (R): CB 33.007 33.007 32.182 0.825 RESID 41 (F): N 126.396 126.396 127.582 -1.186 RESID 41 (F): HA 5.178 5.178 5.239 -0.061 RESID 41 (F): C 176.107 176.107 175.306 0.801 RESID 41 (F): CA 57.696 57.696 58.045 -0.349 RESID 41 (F): CB 42.046 42.046 39.648 2.397 RESID 42 (R): N 120.641 120.641 124.092 -3.451 RESID 42 (R): HA 5.539 5.539 5.625 -0.086 RESID 42 (R): C 175.010 175.010 174.606 0.404 RESID 42 (R): CA 54.695 54.695 54.533 0.162 RESID 42 (R): CB 34.374 34.374 34.468 -0.094 RESID 43 (V): N 125.565 125.565 122.297 3.268 RESID 43 (V): HA 4.665 4.665 5.305 -0.640 RESID 43 (V): C 175.325 175.325 173.659 1.666 RESID 43 (V): CA 60.816 60.816 59.513 1.303 RESID 43 (V): CB 32.983 32.983 35.538 -2.555 RESID 44 (F): N 128.291 128.291 129.131 -0.840 RESID 44 (F): HA 4.618 4.618 4.674 -0.056 RESID 44 (F): C 174.477 174.477 173.839 0.638 RESID 44 (F): CA 56.148 56.148 55.660 0.488 RESID 44 (F): CB 39.941 39.941 42.038 -2.097 RESID 45 (L): N 128.360 128.360 128.041 0.319 RESID 45 (L): HA 4.391 4.391 4.399 -0.008 RESID 45 (L): C 174.342 174.342 175.288 -0.946 RESID 45 (L): CA 53.586 53.586 53.704 -0.118 RESID 45 (L): CB 41.113 41.113 41.548 -0.435 RESID 46 (K): HA 4.092 4.092 4.313 -0.221 RESID 46 (K): CA 55.079 55.079 55.852 -0.773 RESID 46 (K): CB 34.295 34.295 33.765 0.530 RESID 47 (G): CA 46.813 46.813 44.704 2.109 RESID 48 (R): HA 4.200 4.200 4.317 -0.117 RESID 48 (R): C 178.069 178.069 176.848 1.221 RESID 48 (R): CA 57.862 57.862 56.387 1.475 RESID 48 (R): CB 29.444 29.444 30.093 -0.649 RESID 49 (E): N 119.779 119.779 119.388 0.391 RESID 49 (E): HA 4.053 4.053 4.168 -0.115 RESID 49 (E): C 178.227 178.227 177.780 0.447 RESID 49 (E): CA 57.436 57.436 57.823 -0.387 RESID 49 (E): CB 29.745 29.745 28.825 0.920 RESID 50 (M): N 116.370 116.370 118.467 -2.097 RESID 50 (M): HA 4.024 4.024 4.193 -0.169 RESID 50 (M): C 175.912 175.912 177.780 -1.868 RESID 50 (M): CA 56.664 56.664 56.740 -0.076 RESID 50 (M): CB 32.033 32.033 31.076 0.957 RESID 51 (A): N 118.880 118.880 119.899 -1.019 RESID 51 (A): HA 4.344 4.344 4.162 0.182 RESID 51 (A): C 177.746 177.746 177.876 -0.130 RESID 51 (A): CA 52.391 52.391 53.299 -0.908 RESID 51 (A): CB 19.443 19.443 19.195 0.248 RESID 52 (T): N 108.299 108.299 110.322 -2.023 RESID 52 (T): HA 4.869 4.869 4.679 0.190 RESID 52 (T): C 173.933 173.933 173.023 0.910 RESID 52 (T): CA 57.554 57.554 58.688 -1.134 RESID 52 (T): CB 69.479 69.479 69.735 -0.256 RESID 53 (P): HA 3.931 3.931 3.840 0.091 RESID 53 (P): C 178.185 178.185 177.984 0.201 RESID 53 (P): CA 65.019 65.019 64.207 0.812 RESID 53 (P): CB 30.516 30.516 31.208 -0.692 RESID 54 (E): N 120.653 120.653 117.584 3.069 RESID 54 (E): HA 4.016 4.016 4.031 -0.015 RESID 54 (E): C 178.608 178.608 177.880 0.728 RESID 54 (E): CA 59.472 59.472 58.511 0.961 RESID 54 (E): CB 27.419 27.419 28.299 -0.880 RESID 55 (A): N 124.380 124.380 122.216 2.164 RESID 55 (A): HA 4.323 4.323 4.089 0.234 RESID 55 (A): C 181.502 181.502 179.797 1.705 RESID 55 (A): CA 54.780 54.780 55.050 -0.271 RESID 55 (A): CB 18.401 18.401 18.040 0.361 RESID 56 (G): N 105.673 105.673 106.602 -0.929 RESID 56 (G): C 174.278 174.278 176.197 -1.919 RESID 56 (G): CA 46.879 46.879 47.020 -0.141 RESID 57 (V): N 122.685 122.685 123.205 -0.520 RESID 57 (V): HA 3.322 3.322 3.688 -0.366 RESID 57 (V): C 177.134 177.134 177.727 -0.593 RESID 57 (V): CA 67.396 67.396 66.077 1.319 RESID 57 (V): CB 31.769 31.769 31.363 0.406 RESID 58 (A): N 119.580 119.580 122.702 -3.122 RESID 58 (A): HA 4.094 4.094 4.439 -0.345 RESID 58 (A): C 180.788 180.788 179.892 0.896 RESID 58 (A): CA 55.053 55.053 54.934 0.119 RESID 58 (A): CB 17.854 17.854 18.516 -0.662 RESID 59 (L): N 119.723 119.723 119.730 -0.007 RESID 59 (L): HA 4.258 4.258 4.077 0.181 RESID 59 (L): C 178.024 178.024 178.640 -0.616 RESID 59 (L): CA 57.710 57.710 57.809 -0.099 RESID 59 (L): CB 41.701 41.701 42.053 -0.353 RESID 60 (L): N 117.978 117.978 118.706 -0.728 RESID 60 (L): HA 3.857 3.857 3.828 0.029 RESID 60 (L): C 178.851 178.851 179.032 -0.181 RESID 60 (L): CA 57.644 57.644 58.072 -0.428 RESID 60 (L): CB 40.288 40.288 41.331 -1.043 RESID 61 (E): N 119.906 119.906 119.718 0.188 RESID 61 (E): HA 4.491 4.491 3.969 0.522 RESID 61 (E): C 179.519 179.519 178.933 0.586 RESID 61 (E): CA 58.742 58.742 59.902 -1.160 RESID 61 (E): CB 28.813 28.813 29.254 -0.441 RESID 62 (K): N 122.015 122.015 119.944 2.071 RESID 62 (K): HA 4.128 4.128 4.071 0.057 RESID 62 (K): C 179.843 179.843 179.025 0.818 RESID 62 (K): CA 59.337 59.337 59.317 0.020 RESID 62 (K): CB 31.647 31.647 32.373 -0.726 RESID 63 (I): N 120.882 120.882 119.502 1.380 RESID 63 (I): HA 3.496 3.496 3.639 -0.143 RESID 63 (I): C 177.761 177.761 177.353 0.408 RESID 63 (I): CA 65.182 65.182 64.972 0.210 RESID 63 (I): CB 37.386 37.386 37.641 -0.255 RESID 64 (W): N 120.279 120.279 122.046 -1.767 RESID 64 (W): HA 4.484 4.484 4.086 0.398 RESID 64 (W): C 177.056 177.056 177.849 -0.793 RESID 64 (W): CA 59.094 59.094 60.584 -1.490 RESID 64 (W): CB 29.635 29.635 29.768 -0.133 RESID 65 (T): N 109.483 109.483 114.215 -4.732 RESID 65 (T): HA 3.744 3.744 4.086 -0.342 RESID 65 (T): C 176.224 176.224 175.703 0.521 RESID 65 (T): CA 65.568 65.568 65.041 0.527 RESID 65 (T): CB 69.308 69.308 68.561 0.747 RESID 66 (M): N 117.791 117.791 118.690 -0.899 RESID 66 (M): HA 4.110 4.110 4.302 -0.192 RESID 66 (M): C 177.782 177.782 177.987 -0.205 RESID 66 (M): CA 58.304 58.304 58.602 -0.298 RESID 66 (M): CB 34.040 34.040 33.657 0.383 RESID 67 (I): N 109.871 109.871 116.690 -6.819 RESID 67 (I): HA 4.642 4.642 3.979 0.663 RESID 67 (I): C 176.713 176.713 176.699 0.014 RESID 67 (I): CA 61.174 61.174 63.753 -2.579 RESID 67 (I): CB 39.813 39.813 37.435 2.377 RESID 68 (E): N 121.972 121.972 120.063 1.909 RESID 68 (E): HA 2.748 2.748 3.652 -0.904 RESID 68 (E): C 175.855 175.855 177.876 -2.021 RESID 68 (E): CA 58.291 58.291 58.361 -0.070 RESID 68 (E): CB 28.492 28.492 27.708 0.784 RESID 69 (N): N 114.338 114.338 118.168 -3.830 RESID 69 (N): HA 4.580 4.580 4.447 0.133 RESID 69 (N): C 175.904 175.904 176.977 -1.073 RESID 69 (N): CA 54.597 54.597 55.616 -1.019 RESID 69 (N): CB 38.323 38.323 38.278 0.045 RESID 70 (E): N 116.936 116.936 116.623 0.313 RESID 70 (E): HA 4.548 4.548 4.550 -0.002 RESID 70 (E): C 174.941 174.941 174.765 0.176 RESID 70 (E): CA 55.983 55.983 56.227 -0.244 RESID 70 (E): CB 31.348 31.348 31.563 -0.215 RESID 71 (A): N 122.966 122.966 121.778 1.188 RESID 71 (A): HA 5.246 5.246 4.807 0.439 RESID 71 (A): C 173.907 173.907 175.747 -1.840 RESID 71 (A): CA 50.818 50.818 50.590 0.228 RESID 71 (A): CB 24.060 24.060 22.108 1.952 RESID 72 (N): N 115.820 115.820 118.035 -2.215 RESID 72 (N): HA 5.441 5.441 5.393 0.048 RESID 72 (N): C 174.137 174.137 174.210 -0.073 RESID 72 (N): CA 51.659 51.659 52.141 -0.482 RESID 72 (N): CB 42.186 42.186 42.110 0.076 RESID 73 (R): N 118.340 118.340 122.018 -3.678 RESID 73 (R): HA 4.778 4.778 3.905 0.873 RESID 73 (R): C 174.674 174.674 175.619 -0.945 RESID 73 (R): CA 54.869 54.869 56.706 -1.837 RESID 73 (R): CB 32.125 32.125 29.667 2.458 RESID 74 (D): N 124.007 124.007 127.364 -3.357 RESID 74 (D): HA 4.542 4.542 4.589 -0.047 RESID 74 (D): C 175.935 175.935 175.730 0.205 RESID 74 (D): CA 55.397 55.397 55.975 -0.578 RESID 74 (D): CB 42.220 42.220 41.827 0.394 RESID 75 (K): N 116.482 116.482 117.464 -0.982 RESID 75 (K): HA 4.445 4.445 4.414 0.031 RESID 75 (K): C 175.135 175.135 174.259 0.876 RESID 75 (K): CA 54.785 54.785 55.412 -0.627 RESID 75 (K): CB 35.475 35.475 35.459 0.016 RESID 76 (E): N 120.126 120.126 121.757 -1.631 RESID 76 (E): HA 3.908 3.908 4.475 -0.567 RESID 76 (E): C 173.204 173.204 175.120 -1.916 RESID 76 (E): CA 55.524 55.524 53.989 1.535 RESID 76 (E): CB 27.511 27.511 29.192 -1.681 RESID 77 (P): HA 4.777 4.777 4.499 0.278 RESID 77 (P): C 174.933 174.933 175.838 -0.905 RESID 77 (P): CA 63.422 63.422 62.907 0.515 RESID 77 (P): CB 32.391 32.391 31.860 0.531 RESID 78 (N): N 119.292 119.292 121.769 -2.477 RESID 78 (N): HA 5.093 5.093 5.016 0.077 RESID 78 (N): C 172.876 172.876 174.078 -1.202 RESID 78 (N): CA 51.928 51.928 51.352 0.576 RESID 78 (N): CB 42.017 42.017 42.228 -0.211 RESID 79 (F): N 125.023 125.023 126.594 -1.571 RESID 79 (F): HA 5.423 5.423 4.909 0.514 RESID 79 (F): C 174.552 174.552 174.880 -0.328 RESID 79 (F): CA 55.210 55.210 58.183 -2.973 RESID 79 (F): CB 40.109 40.109 39.639 0.471 RESID 80 (E): N 128.920 128.920 127.972 0.948 RESID 80 (E): HA 4.208 4.208 4.471 -0.263 RESID 80 (E): C 175.538 175.538 176.065 -0.527 RESID 80 (E): CA 55.724 55.724 55.000 0.724 RESID 80 (E): CB 32.135 32.135 31.899 0.236 RESID 81 (G): N 116.695 116.695 114.170 2.525 RESID 81 (G): C 173.950 173.950 174.459 -0.509 RESID 81 (G): CA 46.967 46.967 46.891 0.076 RESID 82 (R): N 124.481 124.481 122.997 1.484 RESID 82 (R): HA 4.539 4.539 4.480 0.059 RESID 82 (R): C 173.437 173.437 174.588 -1.151 RESID 82 (R): CA 55.156 55.156 55.364 -0.208 RESID 82 (R): CB 30.255 30.255 32.243 -1.988 RESID 83 (Y): N 114.539 114.539 117.991 -3.452 RESID 83 (Y): HA 5.948 5.948 5.562 0.386 RESID 83 (Y): C 175.909 175.909 174.641 1.268 RESID 83 (Y): CA 56.057 56.057 56.367 -0.311 RESID 83 (Y): CB 42.999 42.999 42.463 0.536 RESID 84 (V): N 118.812 118.812 121.923 -3.111 RESID 84 (V): HA 4.867 4.867 4.792 0.075 RESID 84 (V): C 174.982 174.982 174.949 0.033 RESID 84 (V): CA 61.235 61.235 61.277 -0.042 RESID 84 (V): CB 32.491 32.491 33.252 -0.761 RESID 85 (N): N 124.630 124.630 125.967 -1.337 RESID 85 (N): HA 6.004 6.004 5.945 0.059 RESID 85 (N): C 175.392 175.392 173.660 1.732 RESID 85 (N): CA 52.596 52.596 52.002 0.594 RESID 85 (N): CB 44.206 44.206 42.760 1.446 RESID 86 (M): N 118.969 118.969 122.864 -3.895 RESID 86 (M): HA 4.640 4.640 4.904 -0.264 RESID 86 (M): C 172.378 172.378 173.447 -1.069 RESID 86 (M): CA 56.158 56.158 54.608 1.550 RESID 86 (M): CB 39.138 39.138 36.645 2.493 RESID 87 (L): N 131.886 131.886 127.551 4.335 RESID 87 (L): HA 5.381 5.381 4.969 0.412 RESID 87 (L): C 176.003 176.003 174.849 1.154 RESID 87 (L): CA 54.130 54.130 53.175 0.955 RESID 87 (L): CB 44.473 44.473 44.273 0.200 RESID 88 (V): N 121.165 121.165 121.396 -0.231 RESID 88 (V): HA 5.510 5.510 5.004 0.506 RESID 88 (V): C 173.666 173.666 174.793 -1.127 RESID 88 (V): CA 58.600 58.600 59.799 -1.199 RESID 88 (V): CB 34.793 34.793 34.861 -0.068 RESID 89 (T): N 111.786 111.786 120.282 -8.496 RESID 89 (T): HA 4.720 4.720 4.885 -0.165 RESID 89 (T): C 171.898 171.898 172.530 -0.632 RESID 89 (T): CA 57.985 57.985 59.513 -1.528 RESID 89 (T): CB 69.113 69.113 70.440 -1.327 RESID 90 (P): HA 4.583 4.583 4.564 0.019 RESID 90 (P): C 177.403 177.403 176.934 0.469 RESID 90 (P): CA 63.531 63.531 62.506 1.025 RESID 90 (P): CB 32.043 32.043 32.254 -0.211 RESID 91 (K): N 123.696 123.696 122.535 1.161 RESID 91 (K): HA 4.111 4.111 4.111 0.000 RESID 91 (K): C 176.568 176.568 177.001 -0.433 RESID 91 (K): CA 57.208 57.208 57.356 -0.148 RESID 91 (K): CB 33.183 33.183 31.128 2.055 RESID 92 (K): N 122.054 122.054 125.486 -3.432 RESID 92 (K): HA 4.316 4.316 4.103 0.213 RESID 92 (K): C 175.956 175.956 175.769 0.187 RESID 92 (K): CA 55.942 55.942 56.877 -0.935 RESID 92 (K): CB 33.000 33.000 32.644 0.356 RESID 93 (A): N 126.278 126.278 120.530 5.748 RESID 93 (A): HA 4.341 4.341 4.256 0.085 RESID 93 (A): C 177.592 177.592 177.077 0.515 RESID 93 (A): CA 52.279 52.279 52.316 -0.037 RESID 93 (A): CB 19.332 19.332 18.436 0.896 RESID 94 (E): N 120.522 120.522 121.893 -1.371 RESID 94 (E): HA 4.284 4.284 4.203 0.081 RESID 94 (E): C 177.041 177.041 176.617 0.424 RESID 94 (E): CA 56.606 56.606 56.645 -0.039 RESID 94 (E): CB 30.353 30.353 29.994 0.359 RESID 95 (G): N 109.755 109.755 109.363 0.392 RESID 95 (G): C 173.939 173.939 173.886 0.053 RESID 95 (G): CA 45.168 45.168 44.892 0.276 N HA C CA CB H RESID 6 (I): -0.100 -0.065 0.053 -1.095 0.177 ----- RESID 7 (D): -1.034 -0.110 -1.379 -0.056 0.828 ----- RESID 8 (I): -3.641 0.305 0.628 -1.049 0.803 ----- RESID 9 (K): 0.094 -0.037 -0.373 -2.021 -0.446 ----- RESID 10 (E): 1.702 0.348 0.272 -0.303 -0.285 ----- RESID 11 (I): -0.980 0.053 -0.360 -0.059 0.117 ----- RESID 12 (K): 0.325 -0.331 0.506 0.382 0.191 ----- RESID 13 (L): 0.099 0.156 -0.055 -0.077 -0.030 ----- RESID 14 (S): 2.722 -0.341 -1.178 -0.666 -0.997 ----- RESID 15 (V): -0.736 -0.054 0.313 -0.478 -0.083 ----- RESID 16 (K): -0.638 -0.036 0.257 -0.221 -0.211 ----- RESID 17 (I): 1.914 -0.210 -1.434 1.364 -1.859 ----- RESID 18 (A): 1.831 -0.084 0.894 -0.411 -0.019 ----- RESID 19 (Q): ----- -0.236 ----- -0.189 -0.439 ----- RESID 20 (N): ----- -0.073 -0.467 0.292 -0.147 ----- RESID 21 (D): -1.079 0.257 0.111 -0.142 -0.125 ----- RESID 22 (I): 1.936 -0.200 -0.453 1.077 -0.137 ----- RESID 23 (N): -2.128 -0.225 0.398 -0.724 -1.444 ----- RESID 24 (Y): -1.813 0.208 0.252 -0.989 -0.346 ----- RESID 25 (K): 0.443 -0.074 0.001 -0.338 -0.442 ----- RESID 26 (V): -0.305 -0.279 -0.695 1.413 0.581 ----- RESID 27 (K): 0.404 0.052 0.997 -0.026 -0.357 ----- RESID 28 (H): 0.896 -0.055 -0.226 -1.190 0.138 ----- RESID 29 (A): -1.783 -0.267 -0.275 0.301 1.060 ----- RESID 30 (L): -1.104 0.157 0.828 0.269 -0.070 ----- RESID 31 (E): 1.105 0.145 0.180 -0.061 -0.130 ----- RESID 32 (F): -0.357 0.262 1.112 -3.018 -1.390 ----- RESID 33 (L): 0.998 0.313 1.613 0.521 0.048 ----- RESID 34 (E): 3.613 -0.001 -0.183 0.631 0.128 ----- RESID 35 (Q): -0.965 0.082 -0.110 -0.222 0.114 ----- RESID 36 (G): 1.246 ----- 0.485 0.407 ----- ----- RESID 37 (K): -0.018 -0.162 -1.146 0.894 -1.911 ----- RESID 38 (H): -2.051 0.314 0.693 -2.543 1.317 ----- RESID 39 (V): -2.797 0.103 -1.048 0.085 2.361 ----- RESID 40 (R): 1.206 0.267 0.689 -0.328 0.825 ----- RESID 41 (F): -1.186 -0.061 0.801 -0.349 2.397 ----- RESID 42 (R): -3.451 -0.086 0.404 0.162 -0.094 ----- RESID 43 (V): 3.268 -0.640 1.666 1.303 -2.555 ----- RESID 44 (F): -0.840 -0.056 0.638 0.488 -2.097 ----- RESID 45 (L): 0.319 -0.008 -0.946 -0.118 -0.435 ----- RESID 46 (K): ----- -0.221 ----- -0.773 0.530 ----- RESID 47 (G): ----- ----- ----- 2.109 ----- ----- RESID 48 (R): ----- -0.117 1.221 1.475 -0.649 ----- RESID 49 (E): 0.391 -0.115 0.447 -0.387 0.920 ----- RESID 50 (M): -2.097 -0.169 -1.868 -0.076 0.957 ----- RESID 51 (A): -1.019 0.182 -0.130 -0.908 0.248 ----- RESID 52 (T): -2.023 0.190 0.910 -1.134 -0.256 ----- RESID 53 (P): ----- 0.091 0.201 0.812 -0.692 ----- RESID 54 (E): 3.069 -0.015 0.728 0.961 -0.880 ----- RESID 55 (A): 2.164 0.234 1.705 -0.271 0.361 ----- RESID 56 (G): -0.929 ----- -1.919 -0.141 ----- ----- RESID 57 (V): -0.520 -0.366 -0.593 1.319 0.406 ----- RESID 58 (A): -3.122 -0.345 0.896 0.119 -0.662 ----- RESID 59 (L): -0.007 0.181 -0.616 -0.099 -0.353 ----- RESID 60 (L): -0.728 0.029 -0.181 -0.428 -1.043 ----- RESID 61 (E): 0.188 0.522 0.586 -1.160 -0.441 ----- RESID 62 (K): 2.071 0.057 0.818 0.020 -0.726 ----- RESID 63 (I): 1.380 -0.143 0.408 0.210 -0.255 ----- RESID 64 (W): -1.767 0.398 -0.793 -1.490 -0.133 ----- RESID 65 (T): -4.732 -0.342 0.521 0.527 0.747 ----- RESID 66 (M): -0.899 -0.192 -0.205 -0.298 0.383 ----- RESID 67 (I): -6.819 0.663 0.014 -2.579 2.377 ----- RESID 68 (E): 1.909 -0.904 -2.021 -0.070 0.784 ----- RESID 69 (N): -3.830 0.133 -1.073 -1.019 0.045 ----- RESID 70 (E): 0.313 -0.002 0.176 -0.244 -0.215 ----- RESID 71 (A): 1.188 0.439 -1.840 0.228 1.952 ----- RESID 72 (N): -2.215 0.048 -0.073 -0.482 0.076 ----- RESID 73 (R): -3.678 0.873 -0.945 -1.837 2.458 ----- RESID 74 (D): -3.357 -0.047 0.205 -0.578 0.394 ----- RESID 75 (K): -0.982 0.031 0.876 -0.627 0.016 ----- RESID 76 (E): -1.631 -0.567 -1.916 1.535 -1.681 ----- RESID 77 (P): ----- 0.278 -0.905 0.515 0.531 ----- RESID 78 (N): -2.477 0.077 -1.202 0.576 -0.211 ----- RESID 79 (F): -1.571 0.514 -0.328 -2.973 0.471 ----- RESID 80 (E): 0.948 -0.263 -0.527 0.724 0.236 ----- RESID 81 (G): 2.525 ----- -0.509 0.076 ----- ----- RESID 82 (R): 1.484 0.059 -1.151 -0.208 -1.988 ----- RESID 83 (Y): -3.452 0.386 1.268 -0.311 0.536 ----- RESID 84 (V): -3.111 0.075 0.033 -0.042 -0.761 ----- RESID 85 (N): -1.337 0.059 1.732 0.594 1.446 ----- RESID 86 (M): -3.895 -0.264 -1.069 1.550 2.493 ----- RESID 87 (L): 4.335 0.412 1.154 0.955 0.200 ----- RESID 88 (V): -0.231 0.506 -1.127 -1.199 -0.068 ----- RESID 89 (T): -8.496 -0.165 -0.632 -1.528 -1.327 ----- RESID 90 (P): ----- 0.019 0.469 1.025 -0.211 ----- RESID 91 (K): 1.161 0.000 -0.433 -0.148 2.055 ----- RESID 92 (K): -3.432 0.213 0.187 -0.935 0.356 ----- RESID 93 (A): 5.748 0.085 0.515 -0.037 0.896 ----- RESID 94 (E): -1.371 0.081 0.424 -0.039 0.359 ----- RESID 95 (G): 0.392 ----- 0.053 0.276 ----- ----- DATA CS_STAT_INFO N RMS: 2.386 ppm Count: 83 Average Difference: 0.533 +/- 2.339 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 91 Average Difference: -0.041 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.876 ppm Count: 88 Average Difference: 0.033 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 91 Average Difference: 0.143 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 1.013 ppm Count: 86 Average Difference: -0.054 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 120.906 2.383 RESID 5 (V): HA 4.019 4.019 4.059 -0.040 RESID 5 (V): C 175.799 175.799 176.031 -0.232 RESID 5 (V): CA 62.120 62.120 62.887 -0.767 RESID 5 (V): CB 32.757 32.757 31.959 0.798 RESID 6 (I): N 126.794 126.794 121.256 5.538 RESID 6 (I): HA 3.967 3.967 4.130 -0.163 RESID 6 (I): C 175.103 175.103 176.203 -1.100 RESID 6 (I): CA 60.227 60.227 60.451 -0.224 RESID 6 (I): CB 38.565 38.565 38.042 0.523 RESID 7 (D): N 127.797 127.797 125.099 2.698 RESID 7 (D): HA 4.544 4.544 4.498 0.046 RESID 7 (D): C 174.000 174.000 175.234 -1.234 RESID 7 (D): CA 53.591 53.591 54.283 -0.692 RESID 7 (D): CB 42.152 42.152 41.097 1.055 RESID 8 (I): N 122.764 122.764 124.684 -1.920 RESID 8 (I): HA 4.320 4.320 4.040 0.280 RESID 8 (I): C 176.337 176.337 175.494 0.843 RESID 8 (I): CA 60.176 60.176 60.504 -0.328 RESID 8 (I): CB 39.542 39.542 39.711 -0.169 RESID 9 (K): N 127.990 127.990 126.665 1.325 RESID 9 (K): HA 4.322 4.322 4.537 -0.215 RESID 9 (K): C 174.759 174.759 175.594 -0.835 RESID 9 (K): CA 52.315 52.315 53.244 -0.929 RESID 9 (K): CB 32.902 32.902 33.241 -0.339 RESID 10 (E): N 123.021 123.021 120.015 3.006 RESID 10 (E): HA 5.135 5.135 4.946 0.189 RESID 10 (E): C 176.215 176.215 175.297 0.918 RESID 10 (E): CA 54.902 54.902 54.588 0.314 RESID 10 (E): CB 32.037 32.037 32.239 -0.202 RESID 11 (I): N 126.526 126.526 124.657 1.869 RESID 11 (I): HA 4.335 4.335 4.307 0.028 RESID 11 (I): C 174.334 174.334 174.930 -0.596 RESID 11 (I): CA 60.310 60.310 59.200 1.110 RESID 11 (I): CB 39.826 39.826 38.921 0.905 RESID 12 (K): N 128.164 128.164 128.773 -0.609 RESID 12 (K): HA 5.345 5.345 5.321 0.024 RESID 12 (K): C 176.378 176.378 175.459 0.919 RESID 12 (K): CA 55.940 55.940 55.614 0.326 RESID 12 (K): CB 34.056 34.056 34.070 -0.014 RESID 13 (L): N 121.881 121.881 125.550 -3.669 RESID 13 (L): HA 4.954 4.954 4.883 0.071 RESID 13 (L): C 175.137 175.137 174.885 0.252 RESID 13 (L): CA 53.974 53.974 53.586 0.388 RESID 13 (L): CB 46.284 46.284 46.568 -0.284 RESID 14 (S): N 115.759 115.759 112.794 2.965 RESID 14 (S): HA 4.889 4.889 5.179 -0.290 RESID 14 (S): C 173.993 173.993 174.466 -0.473 RESID 14 (S): CA 56.052 56.052 56.952 -0.900 RESID 14 (S): CB 64.775 64.775 66.553 -1.778 RESID 15 (V): N 120.993 120.993 120.073 0.920 RESID 15 (V): HA 3.734 3.734 3.807 -0.073 RESID 15 (V): C 176.964 176.964 176.854 0.110 RESID 15 (V): CA 65.427 65.427 65.938 -0.511 RESID 15 (V): CB 31.785 31.785 31.956 -0.171 RESID 16 (K): N 118.897 118.897 119.910 -1.013 RESID 16 (K): HA 4.401 4.401 4.399 0.002 RESID 16 (K): C 175.489 175.489 175.247 0.242 RESID 16 (K): CA 55.155 55.155 55.549 -0.394 RESID 16 (K): CB 30.929 30.929 31.098 -0.169 RESID 17 (I): N 122.247 122.247 120.550 1.697 RESID 17 (I): HA 4.185 4.185 4.362 -0.177 RESID 17 (I): C 173.426 173.426 174.443 -1.017 RESID 17 (I): CA 61.276 61.276 60.037 1.239 RESID 17 (I): CB 39.080 39.080 40.894 -1.814 RESID 18 (A): N 129.434 129.434 129.719 -0.285 RESID 18 (A): HA 4.479 4.479 4.401 0.078 RESID 18 (A): C 179.130 179.130 177.840 1.290 RESID 18 (A): CA 51.437 51.437 52.022 -0.584 RESID 18 (A): CB 19.909 19.909 20.085 -0.176 RESID 19 (Q): HA 3.797 3.797 3.992 -0.195 RESID 19 (Q): CA 59.231 59.231 59.054 0.177 RESID 19 (Q): CB 28.175 28.175 28.594 -0.419 RESID 20 (N): HA 4.430 4.430 4.520 -0.090 RESID 20 (N): C 177.272 177.272 177.404 -0.132 RESID 20 (N): CA 56.184 56.184 56.433 -0.249 RESID 20 (N): CB 37.453 37.453 37.757 -0.304 RESID 21 (D): N 119.132 119.132 119.961 -0.829 RESID 21 (D): HA 4.798 4.798 4.539 0.259 RESID 21 (D): C 178.707 178.707 178.278 0.429 RESID 21 (D): CA 56.886 56.886 56.938 -0.052 RESID 21 (D): CB 40.665 40.665 40.678 -0.013 RESID 22 (I): N 122.030 122.030 120.106 1.924 RESID 22 (I): HA 3.418 3.418 3.615 -0.197 RESID 22 (I): C 177.454 177.454 177.929 -0.475 RESID 22 (I): CA 66.726 66.726 65.439 1.287 RESID 22 (I): CB 37.566 37.566 37.825 -0.259 RESID 23 (N): N 116.728 116.728 118.407 -1.679 RESID 23 (N): HA 4.213 4.213 4.446 -0.233 RESID 23 (N): C 178.260 178.260 177.711 0.549 RESID 23 (N): CA 56.274 56.274 56.244 0.030 RESID 23 (N): CB 37.208 37.208 38.108 -0.899 RESID 24 (Y): N 119.864 119.864 121.600 -1.736 RESID 24 (Y): HA 4.293 4.293 4.232 0.061 RESID 24 (Y): C 177.719 177.719 177.314 0.405 RESID 24 (Y): CA 61.048 61.048 61.643 -0.595 RESID 24 (Y): CB 38.283 38.283 38.813 -0.530 RESID 25 (K): N 119.730 119.730 119.218 0.512 RESID 25 (K): HA 4.111 4.111 3.936 0.175 RESID 25 (K): C 179.152 179.152 179.169 -0.017 RESID 25 (K): CA 59.162 59.162 59.005 0.157 RESID 25 (K): CB 32.294 32.294 32.243 0.051 RESID 26 (V): N 119.387 119.387 115.968 3.419 RESID 26 (V): HA 3.620 3.620 3.795 -0.175 RESID 26 (V): C 177.017 177.017 177.588 -0.571 RESID 26 (V): CA 67.661 67.661 66.521 1.140 RESID 26 (V): CB 31.550 31.550 31.214 0.336 RESID 27 (K): N 120.420 120.420 119.186 1.234 RESID 27 (K): HA 3.946 3.946 3.876 0.070 RESID 27 (K): C 179.458 179.458 178.529 0.929 RESID 27 (K): CA 59.878 59.878 60.160 -0.282 RESID 27 (K): CB 31.848 31.848 32.037 -0.189 RESID 28 (H): N 118.160 118.160 119.620 -1.460 RESID 28 (H): HA 4.187 4.187 4.587 -0.400 RESID 28 (H): C 177.085 177.085 177.359 -0.274 RESID 28 (H): CA 57.885 57.885 59.142 -1.257 RESID 28 (H): CB 29.756 29.756 30.356 -0.600 RESID 29 (A): N 120.579 120.579 121.988 -1.409 RESID 29 (A): HA 3.998 3.998 4.153 -0.155 RESID 29 (A): C 179.299 179.299 179.773 -0.474 RESID 29 (A): CA 55.567 55.567 55.102 0.465 RESID 29 (A): CB 19.449 19.449 18.466 0.983 RESID 30 (L): N 117.262 117.262 119.042 -1.780 RESID 30 (L): HA 4.075 4.075 3.855 0.220 RESID 30 (L): C 180.017 180.017 179.105 0.912 RESID 30 (L): CA 58.232 58.232 58.087 0.145 RESID 30 (L): CB 41.326 41.326 41.557 -0.231 RESID 31 (E): N 120.625 120.625 119.600 1.025 RESID 31 (E): HA 4.068 4.068 3.864 0.204 RESID 31 (E): C 179.572 179.572 179.092 0.480 RESID 31 (E): CA 59.275 59.275 59.539 -0.264 RESID 31 (E): CB 28.975 28.975 29.073 -0.098 RESID 32 (F): N 118.245 118.245 117.226 1.019 RESID 32 (F): HA 4.526 4.526 4.242 0.284 RESID 32 (F): C 179.123 179.123 177.624 1.499 RESID 32 (F): CA 58.697 58.697 61.278 -2.581 RESID 32 (F): CB 37.252 37.252 38.793 -1.541 RESID 33 (L): N 121.684 121.684 120.457 1.227 RESID 33 (L): HA 4.591 4.591 4.290 0.301 RESID 33 (L): C 181.655 181.655 179.946 1.709 RESID 33 (L): CA 58.172 58.172 57.350 0.822 RESID 33 (L): CB 41.692 41.692 41.917 -0.225 RESID 34 (E): N 122.046 122.046 118.254 3.792 RESID 34 (E): HA 4.152 4.152 4.053 0.099 RESID 34 (E): C 178.237 178.237 178.072 0.165 RESID 34 (E): CA 59.146 59.146 58.719 0.427 RESID 34 (E): CB 29.234 29.234 28.593 0.641 RESID 35 (Q): N 115.697 115.697 117.531 -1.834 RESID 35 (Q): HA 4.387 4.387 4.164 0.223 RESID 35 (Q): C 176.456 176.456 177.347 -0.891 RESID 35 (Q): CA 55.686 55.686 57.181 -1.495 RESID 35 (Q): CB 29.196 29.196 29.298 -0.102 RESID 36 (G): N 108.291 108.291 104.974 3.317 RESID 36 (G): C 174.673 174.673 174.214 0.459 RESID 36 (G): CA 45.527 45.527 44.588 0.939 RESID 37 (K): N 120.464 120.464 120.007 0.457 RESID 37 (K): HA 4.497 4.497 4.644 -0.147 RESID 37 (K): C 174.580 174.580 175.776 -1.196 RESID 37 (K): CA 55.089 55.089 55.308 -0.219 RESID 37 (K): CB 32.745 32.745 34.175 -1.431 RESID 38 (H): N 116.878 116.878 118.848 -1.970 RESID 38 (H): HA 5.019 5.019 4.902 0.117 RESID 38 (H): C 175.268 175.268 174.419 0.849 RESID 38 (H): CA 54.150 54.150 56.259 -2.109 RESID 38 (H): CB 32.877 32.877 32.430 0.447 RESID 39 (V): N 119.782 119.782 121.667 -1.885 RESID 39 (V): HA 4.796 4.796 4.752 0.044 RESID 39 (V): C 173.320 173.320 174.077 -0.757 RESID 39 (V): CA 60.766 60.766 60.929 -0.163 RESID 39 (V): CB 35.433 35.433 34.254 1.179 RESID 40 (R): N 128.358 128.358 126.861 1.497 RESID 40 (R): HA 5.115 5.115 4.822 0.293 RESID 40 (R): C 175.659 175.659 174.775 0.884 RESID 40 (R): CA 53.822 53.822 54.456 -0.634 RESID 40 (R): CB 33.007 33.007 31.822 1.185 RESID 41 (F): N 126.396 126.396 127.618 -1.222 RESID 41 (F): HA 5.178 5.178 5.333 -0.155 RESID 41 (F): C 176.107 176.107 175.126 0.981 RESID 41 (F): CA 57.696 57.696 57.483 0.213 RESID 41 (F): CB 42.046 42.046 40.027 2.019 RESID 42 (R): N 120.641 120.641 124.174 -3.533 RESID 42 (R): HA 5.539 5.539 5.074 0.465 RESID 42 (R): C 175.010 175.010 174.340 0.670 RESID 42 (R): CA 54.695 54.695 55.097 -0.402 RESID 42 (R): CB 34.374 34.374 33.135 1.239 RESID 43 (V): N 125.565 125.565 124.881 0.684 RESID 43 (V): HA 4.665 4.665 5.112 -0.447 RESID 43 (V): C 175.325 175.325 173.851 1.474 RESID 43 (V): CA 60.816 60.816 59.695 1.121 RESID 43 (V): CB 32.983 32.983 35.194 -2.211 RESID 44 (F): N 128.291 128.291 130.619 -2.328 RESID 44 (F): HA 4.618 4.618 4.651 -0.033 RESID 44 (F): C 174.477 174.477 174.144 0.333 RESID 44 (F): CA 56.148 56.148 55.946 0.202 RESID 44 (F): CB 39.941 39.941 40.866 -0.925 RESID 45 (L): N 128.360 128.360 128.380 -0.020 RESID 45 (L): HA 4.391 4.391 4.268 0.123 RESID 45 (L): C 174.342 174.342 175.163 -0.821 RESID 45 (L): CA 53.586 53.586 54.485 -0.899 RESID 45 (L): CB 41.113 41.113 42.248 -1.135 RESID 46 (K): HA 4.092 4.092 4.303 -0.211 RESID 46 (K): CA 55.079 55.079 55.357 -0.278 RESID 46 (K): CB 34.295 34.295 34.921 -0.626 RESID 47 (G): CA 46.813 46.813 45.434 1.379 RESID 48 (R): HA 4.200 4.200 4.063 0.137 RESID 48 (R): C 178.069 178.069 178.111 -0.042 RESID 48 (R): CA 57.862 57.862 58.450 -0.588 RESID 48 (R): CB 29.444 29.444 29.712 -0.268 RESID 49 (E): N 119.779 119.779 119.241 0.538 RESID 49 (E): HA 4.053 4.053 4.051 0.002 RESID 49 (E): C 178.227 178.227 178.789 -0.562 RESID 49 (E): CA 57.436 57.436 58.795 -1.359 RESID 49 (E): CB 29.745 29.745 28.605 1.140 RESID 50 (M): N 116.370 116.370 117.889 -1.519 RESID 50 (M): HA 4.024 4.024 3.985 0.039 RESID 50 (M): C 175.912 175.912 177.562 -1.650 RESID 50 (M): CA 56.664 56.664 58.436 -1.772 RESID 50 (M): CB 32.033 32.033 32.530 -0.497 RESID 51 (A): N 118.880 118.880 119.591 -0.711 RESID 51 (A): HA 4.344 4.344 4.170 0.174 RESID 51 (A): C 177.746 177.746 177.410 0.336 RESID 51 (A): CA 52.391 52.391 53.523 -1.132 RESID 51 (A): CB 19.443 19.443 19.312 0.131 RESID 52 (T): N 108.299 108.299 110.334 -2.035 RESID 52 (T): HA 4.869 4.869 4.631 0.238 RESID 52 (T): C 173.933 173.933 172.421 1.512 RESID 52 (T): CA 57.554 57.554 57.972 -0.418 RESID 52 (T): CB 69.479 69.479 69.866 -0.387 RESID 53 (P): HA 3.931 3.931 3.845 0.086 RESID 53 (P): C 178.185 178.185 178.142 0.043 RESID 53 (P): CA 65.019 65.019 64.295 0.724 RESID 53 (P): CB 30.516 30.516 31.377 -0.861 RESID 54 (E): N 120.653 120.653 118.057 2.596 RESID 54 (E): HA 4.016 4.016 3.967 0.049 RESID 54 (E): C 178.608 178.608 178.028 0.580 RESID 54 (E): CA 59.472 59.472 59.116 0.356 RESID 54 (E): CB 27.419 27.419 28.507 -1.088 RESID 55 (A): N 124.380 124.380 121.714 2.666 RESID 55 (A): HA 4.323 4.323 4.091 0.232 RESID 55 (A): C 181.502 181.502 179.869 1.633 RESID 55 (A): CA 54.780 54.780 54.930 -0.150 RESID 55 (A): CB 18.401 18.401 18.008 0.393 RESID 56 (G): N 105.673 105.673 107.132 -1.459 RESID 56 (G): C 174.278 174.278 176.211 -1.933 RESID 56 (G): CA 46.879 46.879 46.882 -0.003 RESID 57 (V): N 122.685 122.685 123.036 -0.351 RESID 57 (V): HA 3.322 3.322 3.582 -0.260 RESID 57 (V): C 177.134 177.134 177.690 -0.556 RESID 57 (V): CA 67.396 67.396 66.361 1.035 RESID 57 (V): CB 31.769 31.769 31.619 0.150 RESID 58 (A): N 119.580 119.580 122.516 -2.936 RESID 58 (A): HA 4.094 4.094 4.280 -0.186 RESID 58 (A): C 180.788 180.788 179.762 1.026 RESID 58 (A): CA 55.053 55.053 54.923 0.130 RESID 58 (A): CB 17.854 17.854 18.585 -0.732 RESID 59 (L): N 119.723 119.723 120.272 -0.549 RESID 59 (L): HA 4.258 4.258 4.006 0.252 RESID 59 (L): C 178.024 178.024 178.579 -0.555 RESID 59 (L): CA 57.710 57.710 58.042 -0.332 RESID 59 (L): CB 41.701 41.701 42.080 -0.379 RESID 60 (L): N 117.978 117.978 118.773 -0.795 RESID 60 (L): HA 3.857 3.857 3.745 0.112 RESID 60 (L): C 178.851 178.851 179.065 -0.214 RESID 60 (L): CA 57.644 57.644 58.150 -0.506 RESID 60 (L): CB 40.288 40.288 41.421 -1.133 RESID 61 (E): N 119.906 119.906 119.350 0.556 RESID 61 (E): HA 4.491 4.491 4.038 0.453 RESID 61 (E): C 179.519 179.519 178.952 0.567 RESID 61 (E): CA 58.742 58.742 59.753 -1.011 RESID 61 (E): CB 28.813 28.813 29.290 -0.477 RESID 62 (K): N 122.015 122.015 121.028 0.987 RESID 62 (K): HA 4.128 4.128 4.076 0.052 RESID 62 (K): C 179.843 179.843 178.731 1.112 RESID 62 (K): CA 59.337 59.337 59.427 -0.090 RESID 62 (K): CB 31.647 31.647 32.398 -0.751 RESID 63 (I): N 120.882 120.882 119.664 1.218 RESID 63 (I): HA 3.496 3.496 3.678 -0.182 RESID 63 (I): C 177.761 177.761 177.338 0.423 RESID 63 (I): CA 65.182 65.182 65.235 -0.053 RESID 63 (I): CB 37.386 37.386 37.884 -0.498 RESID 64 (W): N 120.279 120.279 121.525 -1.246 RESID 64 (W): HA 4.484 4.484 4.087 0.397 RESID 64 (W): C 177.056 177.056 177.747 -0.691 RESID 64 (W): CA 59.094 59.094 60.539 -1.446 RESID 64 (W): CB 29.635 29.635 29.726 -0.091 RESID 65 (T): N 109.483 109.483 113.987 -4.504 RESID 65 (T): HA 3.744 3.744 3.911 -0.167 RESID 65 (T): C 176.224 176.224 176.090 0.134 RESID 65 (T): CA 65.568 65.568 65.163 0.405 RESID 65 (T): CB 69.308 69.308 68.569 0.739 RESID 66 (M): N 117.791 117.791 117.622 0.169 RESID 66 (M): HA 4.110 4.110 4.245 -0.135 RESID 66 (M): C 177.782 177.782 177.927 -0.145 RESID 66 (M): CA 58.304 58.304 57.871 0.433 RESID 66 (M): CB 34.040 34.040 32.740 1.300 RESID 67 (I): N 109.871 109.871 111.491 -1.620 RESID 67 (I): HA 4.642 4.642 4.278 0.364 RESID 67 (I): C 176.713 176.713 176.807 -0.094 RESID 67 (I): CA 61.174 61.174 61.592 -0.418 RESID 67 (I): CB 39.813 39.813 37.778 2.035 RESID 68 (E): N 121.972 121.972 121.961 0.011 RESID 68 (E): HA 2.748 2.748 3.002 -0.254 RESID 68 (E): C 175.855 175.855 177.415 -1.560 RESID 68 (E): CA 58.291 58.291 58.702 -0.411 RESID 68 (E): CB 28.492 28.492 27.931 0.561 RESID 69 (N): N 114.338 114.338 115.515 -1.177 RESID 69 (N): HA 4.580 4.580 4.462 0.118 RESID 69 (N): C 175.904 175.904 176.094 -0.190 RESID 69 (N): CA 54.597 54.597 54.769 -0.172 RESID 69 (N): CB 38.323 38.323 38.188 0.136 RESID 70 (E): N 116.936 116.936 116.879 0.057 RESID 70 (E): HA 4.548 4.548 4.540 0.008 RESID 70 (E): C 174.941 174.941 174.385 0.556 RESID 70 (E): CA 55.983 55.983 55.819 0.164 RESID 70 (E): CB 31.348 31.348 31.886 -0.538 RESID 71 (A): N 122.966 122.966 121.418 1.548 RESID 71 (A): HA 5.246 5.246 4.811 0.435 RESID 71 (A): C 173.907 173.907 175.553 -1.646 RESID 71 (A): CA 50.818 50.818 50.527 0.291 RESID 71 (A): CB 24.060 24.060 22.434 1.626 RESID 72 (N): N 115.820 115.820 119.572 -3.752 RESID 72 (N): HA 5.441 5.441 5.351 0.090 RESID 72 (N): C 174.137 174.137 174.709 -0.572 RESID 72 (N): CA 51.659 51.659 51.999 -0.340 RESID 72 (N): CB 42.186 42.186 42.351 -0.165 RESID 73 (R): N 118.340 118.340 122.805 -4.465 RESID 73 (R): HA 4.778 4.778 3.910 0.868 RESID 73 (R): C 174.674 174.674 175.922 -1.248 RESID 73 (R): CA 54.869 54.869 56.368 -1.499 RESID 73 (R): CB 32.125 32.125 29.887 2.238 RESID 74 (D): N 124.007 124.007 127.297 -3.290 RESID 74 (D): HA 4.542 4.542 4.523 0.019 RESID 74 (D): C 175.935 175.935 176.526 -0.591 RESID 74 (D): CA 55.397 55.397 56.556 -1.159 RESID 74 (D): CB 42.220 42.220 41.999 0.221 RESID 75 (K): N 116.482 116.482 115.818 0.664 RESID 75 (K): HA 4.445 4.445 4.440 0.005 RESID 75 (K): C 175.135 175.135 174.135 1.000 RESID 75 (K): CA 54.785 54.785 55.597 -0.812 RESID 75 (K): CB 35.475 35.475 34.617 0.858 RESID 76 (E): N 120.126 120.126 121.216 -1.090 RESID 76 (E): HA 3.908 3.908 4.283 -0.375 RESID 76 (E): C 173.204 173.204 175.290 -2.086 RESID 76 (E): CA 55.524 55.524 54.668 0.856 RESID 76 (E): CB 27.511 27.511 29.199 -1.688 RESID 77 (P): HA 4.777 4.777 4.580 0.197 RESID 77 (P): C 174.933 174.933 175.990 -1.057 RESID 77 (P): CA 63.422 63.422 62.879 0.543 RESID 77 (P): CB 32.391 32.391 32.125 0.266 RESID 78 (N): N 119.292 119.292 122.028 -2.736 RESID 78 (N): HA 5.093 5.093 5.010 0.083 RESID 78 (N): C 172.876 172.876 173.749 -0.873 RESID 78 (N): CA 51.928 51.928 52.147 -0.219 RESID 78 (N): CB 42.017 42.017 42.470 -0.453 RESID 79 (F): N 125.023 125.023 126.034 -1.011 RESID 79 (F): HA 5.423 5.423 5.126 0.297 RESID 79 (F): C 174.552 174.552 174.841 -0.289 RESID 79 (F): CA 55.210 55.210 57.534 -2.324 RESID 79 (F): CB 40.109 40.109 39.637 0.472 RESID 80 (E): N 128.920 128.920 127.830 1.090 RESID 80 (E): HA 4.208 4.208 4.484 -0.276 RESID 80 (E): C 175.538 175.538 176.211 -0.673 RESID 80 (E): CA 55.724 55.724 55.062 0.662 RESID 80 (E): CB 32.135 32.135 31.779 0.356 RESID 81 (G): N 116.695 116.695 114.021 2.674 RESID 81 (G): C 173.950 173.950 174.302 -0.352 RESID 81 (G): CA 46.967 46.967 46.599 0.368 RESID 82 (R): N 124.481 124.481 122.821 1.660 RESID 82 (R): HA 4.539 4.539 4.460 0.079 RESID 82 (R): C 173.437 173.437 174.429 -0.992 RESID 82 (R): CA 55.156 55.156 55.150 0.006 RESID 82 (R): CB 30.255 30.255 31.951 -1.696 RESID 83 (Y): N 114.539 114.539 118.175 -3.636 RESID 83 (Y): HA 5.948 5.948 5.590 0.358 RESID 83 (Y): C 175.909 175.909 174.815 1.094 RESID 83 (Y): CA 56.057 56.057 56.260 -0.203 RESID 83 (Y): CB 42.999 42.999 41.981 1.018 RESID 84 (V): N 118.812 118.812 123.268 -4.456 RESID 84 (V): HA 4.867 4.867 4.610 0.257 RESID 84 (V): C 174.982 174.982 175.366 -0.384 RESID 84 (V): CA 61.235 61.235 61.931 -0.696 RESID 84 (V): CB 32.491 32.491 32.218 0.273 RESID 85 (N): N 124.630 124.630 127.074 -2.444 RESID 85 (N): HA 6.004 6.004 6.193 -0.189 RESID 85 (N): C 175.392 175.392 173.883 1.509 RESID 85 (N): CA 52.596 52.596 52.079 0.517 RESID 85 (N): CB 44.206 44.206 42.511 1.695 RESID 86 (M): N 118.969 118.969 121.807 -2.838 RESID 86 (M): HA 4.640 4.640 4.888 -0.248 RESID 86 (M): C 172.378 172.378 173.451 -1.073 RESID 86 (M): CA 56.158 56.158 55.285 0.873 RESID 86 (M): CB 39.138 39.138 36.786 2.352 RESID 87 (L): N 131.886 131.886 126.220 5.666 RESID 87 (L): HA 5.381 5.381 5.460 -0.079 RESID 87 (L): C 176.003 176.003 176.040 -0.037 RESID 87 (L): CA 54.130 54.130 53.222 0.908 RESID 87 (L): CB 44.473 44.473 44.796 -0.323 RESID 88 (V): N 121.165 121.165 117.978 3.187 RESID 88 (V): HA 5.510 5.510 4.919 0.591 RESID 88 (V): C 173.666 173.666 174.809 -1.143 RESID 88 (V): CA 58.600 58.600 59.797 -1.197 RESID 88 (V): CB 34.793 34.793 34.689 0.104 RESID 89 (T): N 111.786 111.786 120.708 -8.922 RESID 89 (T): HA 4.720 4.720 4.428 0.292 RESID 89 (T): C 171.898 171.898 172.545 -0.647 RESID 89 (T): CA 57.985 57.985 59.423 -1.438 RESID 89 (T): CB 69.113 69.113 69.331 -0.218 RESID 90 (P): HA 4.583 4.583 4.482 0.101 RESID 90 (P): C 177.403 177.403 176.908 0.495 RESID 90 (P): CA 63.531 63.531 62.674 0.857 RESID 90 (P): CB 32.043 32.043 32.319 -0.276 RESID 91 (K): N 123.696 123.696 123.402 0.294 RESID 91 (K): HA 4.111 4.111 4.223 -0.112 RESID 91 (K): C 176.568 176.568 176.290 0.278 RESID 91 (K): CA 57.208 57.208 57.271 -0.063 RESID 91 (K): CB 33.183 33.183 31.081 2.102 RESID 92 (K): N 122.054 122.054 122.669 -0.615 RESID 92 (K): HA 4.316 4.316 4.470 -0.154 RESID 92 (K): C 175.956 175.956 175.218 0.738 RESID 92 (K): CA 55.942 55.942 55.757 0.185 RESID 92 (K): CB 33.000 33.000 34.369 -1.369 RESID 93 (A): N 126.278 126.278 124.063 2.215 RESID 93 (A): HA 4.341 4.341 4.203 0.138 RESID 93 (A): C 177.592 177.592 176.332 1.260 RESID 93 (A): CA 52.279 52.279 52.057 0.222 RESID 93 (A): CB 19.332 19.332 18.363 0.969 RESID 94 (E): N 120.522 120.522 121.458 -0.936 RESID 94 (E): HA 4.284 4.284 4.509 -0.225 RESID 94 (E): C 177.041 177.041 177.270 -0.229 RESID 94 (E): CA 56.606 56.606 56.221 0.385 RESID 94 (E): CB 30.353 30.353 29.897 0.456 RESID 95 (G): N 109.755 109.755 114.382 -4.627 RESID 95 (G): C 173.939 173.939 174.594 -0.655 RESID 95 (G): CA 45.168 45.168 45.338 -0.170 N HA C CA CB H RESID 6 (I): 5.538 -0.163 -1.100 -0.224 0.523 ----- RESID 7 (D): 2.698 0.046 -1.234 -0.692 1.055 ----- RESID 8 (I): -1.920 0.280 0.843 -0.328 -0.169 ----- RESID 9 (K): 1.325 -0.215 -0.835 -0.929 -0.339 ----- RESID 10 (E): 3.006 0.189 0.918 0.314 -0.202 ----- RESID 11 (I): 1.869 0.028 -0.596 1.110 0.905 ----- RESID 12 (K): -0.609 0.024 0.919 0.326 -0.014 ----- RESID 13 (L): -3.669 0.071 0.252 0.388 -0.284 ----- RESID 14 (S): 2.965 -0.290 -0.473 -0.900 -1.778 ----- RESID 15 (V): 0.920 -0.073 0.110 -0.511 -0.171 ----- RESID 16 (K): -1.013 0.002 0.242 -0.394 -0.169 ----- RESID 17 (I): 1.697 -0.177 -1.017 1.239 -1.814 ----- RESID 18 (A): -0.285 0.078 1.290 -0.584 -0.176 ----- RESID 19 (Q): ----- -0.195 ----- 0.177 -0.419 ----- RESID 20 (N): ----- -0.090 -0.132 -0.249 -0.304 ----- RESID 21 (D): -0.829 0.259 0.429 -0.052 -0.013 ----- RESID 22 (I): 1.924 -0.197 -0.475 1.287 -0.259 ----- RESID 23 (N): -1.679 -0.233 0.549 0.030 -0.899 ----- RESID 24 (Y): -1.736 0.061 0.405 -0.595 -0.530 ----- RESID 25 (K): 0.512 0.175 -0.017 0.157 0.051 ----- RESID 26 (V): 3.419 -0.175 -0.571 1.140 0.336 ----- RESID 27 (K): 1.234 0.070 0.929 -0.282 -0.189 ----- RESID 28 (H): -1.460 -0.400 -0.274 -1.257 -0.600 ----- RESID 29 (A): -1.409 -0.155 -0.474 0.465 0.983 ----- RESID 30 (L): -1.780 0.220 0.912 0.145 -0.231 ----- RESID 31 (E): 1.025 0.204 0.480 -0.264 -0.098 ----- RESID 32 (F): 1.019 0.284 1.499 -2.581 -1.541 ----- RESID 33 (L): 1.227 0.301 1.709 0.822 -0.225 ----- RESID 34 (E): 3.792 0.099 0.165 0.427 0.641 ----- RESID 35 (Q): -1.834 0.223 -0.891 -1.495 -0.102 ----- RESID 36 (G): 3.317 ----- 0.459 0.939 ----- ----- RESID 37 (K): 0.457 -0.147 -1.196 -0.219 -1.431 ----- RESID 38 (H): -1.970 0.117 0.849 -2.109 0.447 ----- RESID 39 (V): -1.885 0.044 -0.757 -0.163 1.179 ----- RESID 40 (R): 1.497 0.293 0.884 -0.634 1.185 ----- RESID 41 (F): -1.222 -0.155 0.981 0.213 2.019 ----- RESID 42 (R): -3.533 0.465 0.670 -0.402 1.239 ----- RESID 43 (V): 0.684 -0.447 1.474 1.121 -2.211 ----- RESID 44 (F): -2.328 -0.033 0.333 0.202 -0.925 ----- RESID 45 (L): -0.020 0.123 -0.821 -0.899 -1.135 ----- RESID 46 (K): ----- -0.211 ----- -0.278 -0.626 ----- RESID 47 (G): ----- ----- ----- 1.379 ----- ----- RESID 48 (R): ----- 0.137 -0.042 -0.588 -0.268 ----- RESID 49 (E): 0.538 0.002 -0.562 -1.359 1.140 ----- RESID 50 (M): -1.519 0.039 -1.650 -1.772 -0.497 ----- RESID 51 (A): -0.711 0.174 0.336 -1.132 0.131 ----- RESID 52 (T): -2.035 0.238 1.512 -0.418 -0.387 ----- RESID 53 (P): ----- 0.086 0.043 0.724 -0.861 ----- RESID 54 (E): 2.596 0.049 0.580 0.356 -1.088 ----- RESID 55 (A): 2.666 0.232 1.633 -0.150 0.393 ----- RESID 56 (G): -1.459 ----- -1.933 -0.003 ----- ----- RESID 57 (V): -0.351 -0.260 -0.556 1.035 0.150 ----- RESID 58 (A): -2.936 -0.186 1.026 0.130 -0.732 ----- RESID 59 (L): -0.549 0.252 -0.555 -0.332 -0.379 ----- RESID 60 (L): -0.795 0.112 -0.214 -0.506 -1.133 ----- RESID 61 (E): 0.556 0.453 0.567 -1.011 -0.477 ----- RESID 62 (K): 0.987 0.052 1.112 -0.090 -0.751 ----- RESID 63 (I): 1.218 -0.182 0.423 -0.053 -0.498 ----- RESID 64 (W): -1.246 0.397 -0.691 -1.446 -0.091 ----- RESID 65 (T): -4.504 -0.167 0.134 0.405 0.739 ----- RESID 66 (M): 0.169 -0.135 -0.145 0.433 1.300 ----- RESID 67 (I): -1.620 0.364 -0.094 -0.418 2.035 ----- RESID 68 (E): 0.011 -0.254 -1.560 -0.411 0.561 ----- RESID 69 (N): -1.177 0.118 -0.190 -0.172 0.136 ----- RESID 70 (E): 0.057 0.008 0.556 0.164 -0.538 ----- RESID 71 (A): 1.548 0.435 -1.646 0.291 1.626 ----- RESID 72 (N): -3.752 0.090 -0.572 -0.340 -0.165 ----- RESID 73 (R): -4.465 0.868 -1.248 -1.499 2.238 ----- RESID 74 (D): -3.290 0.019 -0.591 -1.159 0.221 ----- RESID 75 (K): 0.664 0.005 1.000 -0.812 0.858 ----- RESID 76 (E): -1.090 -0.375 -2.086 0.856 -1.688 ----- RESID 77 (P): ----- 0.197 -1.057 0.543 0.266 ----- RESID 78 (N): -2.736 0.083 -0.873 -0.219 -0.453 ----- RESID 79 (F): -1.011 0.297 -0.289 -2.324 0.472 ----- RESID 80 (E): 1.090 -0.276 -0.673 0.662 0.356 ----- RESID 81 (G): 2.674 ----- -0.352 0.368 ----- ----- RESID 82 (R): 1.660 0.079 -0.992 0.006 -1.696 ----- RESID 83 (Y): -3.636 0.358 1.094 -0.203 1.018 ----- RESID 84 (V): -4.456 0.257 -0.384 -0.696 0.273 ----- RESID 85 (N): -2.444 -0.189 1.509 0.517 1.695 ----- RESID 86 (M): -2.838 -0.248 -1.073 0.873 2.352 ----- RESID 87 (L): 5.666 -0.079 -0.037 0.908 -0.323 ----- RESID 88 (V): 3.187 0.591 -1.143 -1.197 0.104 ----- RESID 89 (T): -8.922 0.292 -0.647 -1.438 -0.218 ----- RESID 90 (P): ----- 0.101 0.495 0.857 -0.276 ----- RESID 91 (K): 0.294 -0.112 0.278 -0.063 2.102 ----- RESID 92 (K): -0.615 -0.154 0.738 0.185 -1.369 ----- RESID 93 (A): 2.215 0.138 1.260 0.222 0.969 ----- RESID 94 (E): -0.936 -0.225 -0.229 0.385 0.456 ----- RESID 95 (G): -4.627 ----- -0.655 -0.170 ----- ----- DATA CS_STAT_INFO N RMS: 2.476 ppm Count: 83 Average Difference: 0.272 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 91 Average Difference: -0.060 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 88 Average Difference: 0.025 +/- 0.890 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 91 Average Difference: 0.165 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 86 Average Difference: -0.026 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 122.266 1.023 RESID 5 (V): HA 4.019 4.019 4.302 -0.283 RESID 5 (V): C 175.799 175.799 175.526 0.273 RESID 5 (V): CA 62.120 62.120 62.124 -0.004 RESID 5 (V): CB 32.757 32.757 32.230 0.527 RESID 6 (I): N 126.794 126.794 128.684 -1.890 RESID 6 (I): HA 3.967 3.967 4.218 -0.251 RESID 6 (I): C 175.103 175.103 174.671 0.432 RESID 6 (I): CA 60.227 60.227 60.614 -0.387 RESID 6 (I): CB 38.565 38.565 38.038 0.527 RESID 7 (D): N 127.797 127.797 127.516 0.281 RESID 7 (D): HA 4.544 4.544 4.626 -0.082 RESID 7 (D): C 174.000 174.000 175.256 -1.256 RESID 7 (D): CA 53.591 53.591 53.503 0.088 RESID 7 (D): CB 42.152 42.152 41.926 0.226 RESID 8 (I): N 122.764 122.764 125.915 -3.151 RESID 8 (I): HA 4.320 4.320 3.929 0.392 RESID 8 (I): C 176.337 176.337 175.730 0.607 RESID 8 (I): CA 60.176 60.176 60.972 -0.796 RESID 8 (I): CB 39.542 39.542 38.409 1.133 RESID 9 (K): N 127.990 127.990 127.863 0.127 RESID 9 (K): HA 4.322 4.322 4.284 0.038 RESID 9 (K): C 174.759 174.759 175.455 -0.696 RESID 9 (K): CA 52.315 52.315 54.337 -2.022 RESID 9 (K): CB 32.902 32.902 33.042 -0.140 RESID 10 (E): N 123.021 123.021 122.064 0.957 RESID 10 (E): HA 5.135 5.135 4.882 0.253 RESID 10 (E): C 176.215 176.215 175.779 0.436 RESID 10 (E): CA 54.902 54.902 55.135 -0.233 RESID 10 (E): CB 32.037 32.037 31.258 0.779 RESID 11 (I): N 126.526 126.526 127.308 -0.782 RESID 11 (I): HA 4.335 4.335 4.143 0.192 RESID 11 (I): C 174.334 174.334 174.789 -0.455 RESID 11 (I): CA 60.310 60.310 59.038 1.272 RESID 11 (I): CB 39.826 39.826 37.171 2.655 RESID 12 (K): N 128.164 128.164 129.216 -1.052 RESID 12 (K): HA 5.345 5.345 5.062 0.283 RESID 12 (K): C 176.378 176.378 175.520 0.858 RESID 12 (K): CA 55.940 55.940 56.212 -0.272 RESID 12 (K): CB 34.056 34.056 33.661 0.395 RESID 13 (L): N 121.881 121.881 124.942 -3.061 RESID 13 (L): HA 4.954 4.954 4.976 -0.022 RESID 13 (L): C 175.137 175.137 175.013 0.124 RESID 13 (L): CA 53.974 53.974 52.980 0.994 RESID 13 (L): CB 46.284 46.284 46.492 -0.207 RESID 14 (S): N 115.759 115.759 111.852 3.907 RESID 14 (S): HA 4.889 4.889 4.966 -0.077 RESID 14 (S): C 173.993 173.993 174.540 -0.547 RESID 14 (S): CA 56.052 56.052 56.710 -0.658 RESID 14 (S): CB 64.775 64.775 66.382 -1.607 RESID 15 (V): N 120.993 120.993 120.011 0.982 RESID 15 (V): HA 3.734 3.734 3.844 -0.110 RESID 15 (V): C 176.964 176.964 176.884 0.080 RESID 15 (V): CA 65.427 65.427 65.878 -0.451 RESID 15 (V): CB 31.785 31.785 32.058 -0.273 RESID 16 (K): N 118.897 118.897 120.036 -1.139 RESID 16 (K): HA 4.401 4.401 4.359 0.042 RESID 16 (K): C 175.489 175.489 175.356 0.133 RESID 16 (K): CA 55.155 55.155 55.459 -0.304 RESID 16 (K): CB 30.929 30.929 30.771 0.158 RESID 17 (I): N 122.247 122.247 119.943 2.304 RESID 17 (I): HA 4.185 4.185 4.274 -0.089 RESID 17 (I): C 173.426 173.426 174.505 -1.079 RESID 17 (I): CA 61.276 61.276 59.646 1.630 RESID 17 (I): CB 39.080 39.080 40.409 -1.329 RESID 18 (A): N 129.434 129.434 128.043 1.391 RESID 18 (A): HA 4.479 4.479 4.604 -0.125 RESID 18 (A): C 179.130 179.130 177.941 1.189 RESID 18 (A): CA 51.437 51.437 51.226 0.211 RESID 18 (A): CB 19.909 19.909 20.564 -0.654 RESID 19 (Q): HA 3.797 3.797 4.002 -0.205 RESID 19 (Q): CA 59.231 59.231 58.932 0.299 RESID 19 (Q): CB 28.175 28.175 28.521 -0.346 RESID 20 (N): HA 4.430 4.430 4.507 -0.077 RESID 20 (N): C 177.272 177.272 177.150 0.122 RESID 20 (N): CA 56.184 56.184 56.730 -0.546 RESID 20 (N): CB 37.453 37.453 37.862 -0.409 RESID 21 (D): N 119.132 119.132 119.476 -0.344 RESID 21 (D): HA 4.798 4.798 4.494 0.304 RESID 21 (D): C 178.707 178.707 178.734 -0.027 RESID 21 (D): CA 56.886 56.886 58.026 -1.141 RESID 21 (D): CB 40.665 40.665 40.636 0.029 RESID 22 (I): N 122.030 122.030 120.476 1.554 RESID 22 (I): HA 3.418 3.418 3.610 -0.192 RESID 22 (I): C 177.454 177.454 177.893 -0.439 RESID 22 (I): CA 66.726 66.726 65.678 1.048 RESID 22 (I): CB 37.566 37.566 37.764 -0.198 RESID 23 (N): N 116.728 116.728 118.669 -1.941 RESID 23 (N): HA 4.213 4.213 4.506 -0.293 RESID 23 (N): C 178.260 178.260 177.866 0.394 RESID 23 (N): CA 56.274 56.274 56.194 0.080 RESID 23 (N): CB 37.208 37.208 38.274 -1.066 RESID 24 (Y): N 119.864 119.864 121.945 -2.081 RESID 24 (Y): HA 4.293 4.293 4.158 0.135 RESID 24 (Y): C 177.719 177.719 177.572 0.147 RESID 24 (Y): CA 61.048 61.048 62.201 -1.153 RESID 24 (Y): CB 38.283 38.283 38.688 -0.405 RESID 25 (K): N 119.730 119.730 119.736 -0.006 RESID 25 (K): HA 4.111 4.111 3.923 0.188 RESID 25 (K): C 179.152 179.152 179.086 0.066 RESID 25 (K): CA 59.162 59.162 59.737 -0.575 RESID 25 (K): CB 32.294 32.294 32.681 -0.387 RESID 26 (V): N 119.387 119.387 119.969 -0.582 RESID 26 (V): HA 3.620 3.620 3.778 -0.158 RESID 26 (V): C 177.017 177.017 177.698 -0.681 RESID 26 (V): CA 67.661 67.661 66.813 0.848 RESID 26 (V): CB 31.550 31.550 31.581 -0.031 RESID 27 (K): N 120.420 120.420 119.363 1.057 RESID 27 (K): HA 3.946 3.946 3.946 0.000 RESID 27 (K): C 179.458 179.458 178.677 0.781 RESID 27 (K): CA 59.878 59.878 59.555 0.323 RESID 27 (K): CB 31.848 31.848 32.257 -0.409 RESID 28 (H): N 118.160 118.160 118.923 -0.763 RESID 28 (H): HA 4.187 4.187 4.484 -0.297 RESID 28 (H): C 177.085 177.085 177.132 -0.047 RESID 28 (H): CA 57.885 57.885 58.377 -0.492 RESID 28 (H): CB 29.756 29.756 30.168 -0.412 RESID 29 (A): N 120.579 120.579 121.891 -1.312 RESID 29 (A): HA 3.998 3.998 4.196 -0.198 RESID 29 (A): C 179.299 179.299 179.692 -0.393 RESID 29 (A): CA 55.567 55.567 54.973 0.594 RESID 29 (A): CB 19.449 19.449 18.269 1.180 RESID 30 (L): N 117.262 117.262 117.792 -0.530 RESID 30 (L): HA 4.075 4.075 3.940 0.135 RESID 30 (L): C 180.017 180.017 178.967 1.050 RESID 30 (L): CA 58.232 58.232 57.925 0.306 RESID 30 (L): CB 41.326 41.326 41.559 -0.233 RESID 31 (E): N 120.625 120.625 119.177 1.448 RESID 31 (E): HA 4.068 4.068 4.312 -0.244 RESID 31 (E): C 179.572 179.572 179.200 0.372 RESID 31 (E): CA 59.275 59.275 58.884 0.391 RESID 31 (E): CB 28.975 28.975 29.175 -0.200 RESID 32 (F): N 118.245 118.245 117.964 0.281 RESID 32 (F): HA 4.526 4.526 4.235 0.291 RESID 32 (F): C 179.123 179.123 177.400 1.723 RESID 32 (F): CA 58.697 58.697 61.149 -2.452 RESID 32 (F): CB 37.252 37.252 38.636 -1.384 RESID 33 (L): N 121.684 121.684 120.658 1.026 RESID 33 (L): HA 4.591 4.591 4.219 0.372 RESID 33 (L): C 181.655 181.655 179.920 1.735 RESID 33 (L): CA 58.172 58.172 57.516 0.656 RESID 33 (L): CB 41.692 41.692 41.574 0.118 RESID 34 (E): N 122.046 122.046 118.485 3.561 RESID 34 (E): HA 4.152 4.152 4.014 0.138 RESID 34 (E): C 178.237 178.237 178.153 0.084 RESID 34 (E): CA 59.146 59.146 58.876 0.270 RESID 34 (E): CB 29.234 29.234 29.266 -0.032 RESID 35 (Q): N 115.697 115.697 115.787 -0.090 RESID 35 (Q): HA 4.387 4.387 4.311 0.076 RESID 35 (Q): C 176.456 176.456 176.746 -0.290 RESID 35 (Q): CA 55.686 55.686 55.822 -0.135 RESID 35 (Q): CB 29.196 29.196 29.336 -0.140 RESID 36 (G): N 108.291 108.291 106.970 1.321 RESID 36 (G): C 174.673 174.673 174.285 0.388 RESID 36 (G): CA 45.527 45.527 45.284 0.243 RESID 37 (K): N 120.464 120.464 119.477 0.987 RESID 37 (K): HA 4.497 4.497 4.679 -0.182 RESID 37 (K): C 174.580 174.580 176.158 -1.578 RESID 37 (K): CA 55.089 55.089 55.050 0.039 RESID 37 (K): CB 32.745 32.745 34.252 -1.507 RESID 38 (H): N 116.878 116.878 116.444 0.434 RESID 38 (H): HA 5.019 5.019 4.874 0.145 RESID 38 (H): C 175.268 175.268 174.027 1.241 RESID 38 (H): CA 54.150 54.150 54.728 -0.578 RESID 38 (H): CB 32.877 32.877 33.340 -0.463 RESID 39 (V): N 119.782 119.782 119.817 -0.035 RESID 39 (V): HA 4.796 4.796 4.499 0.297 RESID 39 (V): C 173.320 173.320 174.126 -0.806 RESID 39 (V): CA 60.766 60.766 60.524 0.242 RESID 39 (V): CB 35.433 35.433 34.075 1.358 RESID 40 (R): N 128.358 128.358 127.457 0.901 RESID 40 (R): HA 5.115 5.115 4.820 0.295 RESID 40 (R): C 175.659 175.659 175.112 0.547 RESID 40 (R): CA 53.822 53.822 54.294 -0.472 RESID 40 (R): CB 33.007 33.007 31.973 1.034 RESID 41 (F): N 126.396 126.396 127.908 -1.512 RESID 41 (F): HA 5.178 5.178 5.038 0.140 RESID 41 (F): C 176.107 176.107 175.300 0.807 RESID 41 (F): CA 57.696 57.696 58.169 -0.472 RESID 41 (F): CB 42.046 42.046 40.003 2.043 RESID 42 (R): N 120.641 120.641 124.069 -3.428 RESID 42 (R): HA 5.539 5.539 4.846 0.693 RESID 42 (R): C 175.010 175.010 174.387 0.623 RESID 42 (R): CA 54.695 54.695 54.789 -0.094 RESID 42 (R): CB 34.374 34.374 32.033 2.341 RESID 43 (V): N 125.565 125.565 124.771 0.794 RESID 43 (V): HA 4.665 4.665 5.161 -0.496 RESID 43 (V): C 175.325 175.325 173.621 1.704 RESID 43 (V): CA 60.816 60.816 59.778 1.038 RESID 43 (V): CB 32.983 32.983 34.600 -1.617 RESID 44 (F): N 128.291 128.291 129.009 -0.718 RESID 44 (F): HA 4.618 4.618 4.588 0.030 RESID 44 (F): C 174.477 174.477 173.823 0.654 RESID 44 (F): CA 56.148 56.148 55.962 0.186 RESID 44 (F): CB 39.941 39.941 42.415 -2.474 RESID 45 (L): N 128.360 128.360 127.892 0.468 RESID 45 (L): HA 4.391 4.391 4.550 -0.159 RESID 45 (L): C 174.342 174.342 175.608 -1.266 RESID 45 (L): CA 53.586 53.586 54.270 -0.684 RESID 45 (L): CB 41.113 41.113 41.395 -0.282 RESID 46 (K): HA 4.092 4.092 4.401 -0.309 RESID 46 (K): CA 55.079 55.079 56.667 -1.588 RESID 46 (K): CB 34.295 34.295 34.859 -0.564 RESID 47 (G): CA 46.813 46.813 44.537 2.276 RESID 48 (R): HA 4.200 4.200 3.691 0.509 RESID 48 (R): C 178.069 178.069 177.102 0.967 RESID 48 (R): CA 57.862 57.862 58.900 -1.038 RESID 48 (R): CB 29.444 29.444 29.172 0.272 RESID 49 (E): N 119.779 119.779 117.293 2.486 RESID 49 (E): HA 4.053 4.053 3.780 0.273 RESID 49 (E): C 178.227 178.227 177.832 0.395 RESID 49 (E): CA 57.436 57.436 58.715 -1.279 RESID 49 (E): CB 29.745 29.745 28.004 1.741 RESID 50 (M): N 116.370 116.370 119.246 -2.876 RESID 50 (M): HA 4.024 4.024 4.174 -0.150 RESID 50 (M): C 175.912 175.912 176.994 -1.082 RESID 50 (M): CA 56.664 56.664 57.730 -1.066 RESID 50 (M): CB 32.033 32.033 32.635 -0.602 RESID 51 (A): N 118.880 118.880 121.507 -2.627 RESID 51 (A): HA 4.344 4.344 4.104 0.240 RESID 51 (A): C 177.746 177.746 177.521 0.225 RESID 51 (A): CA 52.391 52.391 53.499 -1.108 RESID 51 (A): CB 19.443 19.443 18.785 0.658 RESID 52 (T): N 108.299 108.299 110.258 -1.959 RESID 52 (T): HA 4.869 4.869 4.657 0.212 RESID 52 (T): C 173.933 173.933 172.429 1.504 RESID 52 (T): CA 57.554 57.554 58.131 -0.577 RESID 52 (T): CB 69.479 69.479 69.660 -0.181 RESID 53 (P): HA 3.931 3.931 4.087 -0.156 RESID 53 (P): C 178.185 178.185 178.332 -0.147 RESID 53 (P): CA 65.019 65.019 64.469 0.550 RESID 53 (P): CB 30.516 30.516 31.667 -1.151 RESID 54 (E): N 120.653 120.653 117.837 2.816 RESID 54 (E): HA 4.016 4.016 3.927 0.089 RESID 54 (E): C 178.608 178.608 178.217 0.391 RESID 54 (E): CA 59.472 59.472 58.930 0.542 RESID 54 (E): CB 27.419 27.419 29.138 -1.719 RESID 55 (A): N 124.380 124.380 121.118 3.262 RESID 55 (A): HA 4.323 4.323 4.098 0.225 RESID 55 (A): C 181.502 181.502 179.756 1.746 RESID 55 (A): CA 54.780 54.780 55.114 -0.334 RESID 55 (A): CB 18.401 18.401 18.061 0.340 RESID 56 (G): N 105.673 105.673 106.724 -1.051 RESID 56 (G): C 174.278 174.278 176.229 -1.951 RESID 56 (G): CA 46.879 46.879 47.004 -0.125 RESID 57 (V): N 122.685 122.685 123.045 -0.360 RESID 57 (V): HA 3.322 3.322 3.661 -0.339 RESID 57 (V): C 177.134 177.134 177.505 -0.371 RESID 57 (V): CA 67.396 67.396 66.357 1.039 RESID 57 (V): CB 31.769 31.769 31.421 0.348 RESID 58 (A): N 119.580 119.580 122.324 -2.744 RESID 58 (A): HA 4.094 4.094 4.054 0.040 RESID 58 (A): C 180.788 180.788 179.678 1.110 RESID 58 (A): CA 55.053 55.053 55.302 -0.249 RESID 58 (A): CB 17.854 17.854 18.182 -0.328 RESID 59 (L): N 119.723 119.723 120.290 -0.567 RESID 59 (L): HA 4.258 4.258 4.017 0.241 RESID 59 (L): C 178.024 178.024 178.652 -0.628 RESID 59 (L): CA 57.710 57.710 57.982 -0.272 RESID 59 (L): CB 41.701 41.701 42.007 -0.305 RESID 60 (L): N 117.978 117.978 118.828 -0.850 RESID 60 (L): HA 3.857 3.857 3.796 0.061 RESID 60 (L): C 178.851 178.851 179.185 -0.334 RESID 60 (L): CA 57.644 57.644 58.031 -0.387 RESID 60 (L): CB 40.288 40.288 41.225 -0.937 RESID 61 (E): N 119.906 119.906 119.126 0.780 RESID 61 (E): HA 4.491 4.491 4.029 0.462 RESID 61 (E): C 179.519 179.519 179.059 0.460 RESID 61 (E): CA 58.742 58.742 59.496 -0.754 RESID 61 (E): CB 28.813 28.813 28.950 -0.137 RESID 62 (K): N 122.015 122.015 120.385 1.630 RESID 62 (K): HA 4.128 4.128 4.096 0.032 RESID 62 (K): C 179.843 179.843 179.130 0.713 RESID 62 (K): CA 59.337 59.337 59.306 0.031 RESID 62 (K): CB 31.647 31.647 32.308 -0.661 RESID 63 (I): N 120.882 120.882 119.619 1.263 RESID 63 (I): HA 3.496 3.496 3.731 -0.235 RESID 63 (I): C 177.761 177.761 177.250 0.511 RESID 63 (I): CA 65.182 65.182 65.053 0.129 RESID 63 (I): CB 37.386 37.386 37.928 -0.542 RESID 64 (W): N 120.279 120.279 121.668 -1.389 RESID 64 (W): HA 4.484 4.484 4.072 0.412 RESID 64 (W): C 177.056 177.056 177.953 -0.897 RESID 64 (W): CA 59.094 59.094 60.518 -1.424 RESID 64 (W): CB 29.635 29.635 29.902 -0.267 RESID 65 (T): N 109.483 109.483 113.411 -3.928 RESID 65 (T): HA 3.744 3.744 4.031 -0.287 RESID 65 (T): C 176.224 176.224 175.893 0.331 RESID 65 (T): CA 65.568 65.568 64.950 0.618 RESID 65 (T): CB 69.308 69.308 68.594 0.714 RESID 66 (M): N 117.791 117.791 117.499 0.292 RESID 66 (M): HA 4.110 4.110 4.257 -0.147 RESID 66 (M): C 177.782 177.782 177.656 0.126 RESID 66 (M): CA 58.304 58.304 58.374 -0.070 RESID 66 (M): CB 34.040 34.040 33.510 0.530 RESID 67 (I): N 109.871 109.871 112.683 -2.812 RESID 67 (I): HA 4.642 4.642 4.313 0.329 RESID 67 (I): C 176.713 176.713 176.400 0.313 RESID 67 (I): CA 61.174 61.174 61.782 -0.608 RESID 67 (I): CB 39.813 39.813 38.472 1.341 RESID 68 (E): N 121.972 121.972 120.905 1.067 RESID 68 (E): HA 2.748 2.748 3.165 -0.417 RESID 68 (E): C 175.855 175.855 177.306 -1.451 RESID 68 (E): CA 58.291 58.291 58.390 -0.099 RESID 68 (E): CB 28.492 28.492 27.960 0.532 RESID 69 (N): N 114.338 114.338 115.417 -1.079 RESID 69 (N): HA 4.580 4.580 4.351 0.229 RESID 69 (N): C 175.904 175.904 176.539 -0.635 RESID 69 (N): CA 54.597 54.597 55.020 -0.423 RESID 69 (N): CB 38.323 38.323 38.305 0.018 RESID 70 (E): N 116.936 116.936 114.337 2.599 RESID 70 (E): HA 4.548 4.548 4.495 0.053 RESID 70 (E): C 174.941 174.941 175.036 -0.095 RESID 70 (E): CA 55.983 55.983 55.677 0.306 RESID 70 (E): CB 31.348 31.348 31.004 0.344 RESID 71 (A): N 122.966 122.966 122.359 0.607 RESID 71 (A): HA 5.246 5.246 4.986 0.260 RESID 71 (A): C 173.907 173.907 175.601 -1.694 RESID 71 (A): CA 50.818 50.818 50.564 0.254 RESID 71 (A): CB 24.060 24.060 22.461 1.599 RESID 72 (N): N 115.820 115.820 119.496 -3.676 RESID 72 (N): HA 5.441 5.441 5.334 0.107 RESID 72 (N): C 174.137 174.137 174.672 -0.535 RESID 72 (N): CA 51.659 51.659 52.009 -0.350 RESID 72 (N): CB 42.186 42.186 42.316 -0.130 RESID 73 (R): N 118.340 118.340 123.385 -5.045 RESID 73 (R): HA 4.778 4.778 4.057 0.721 RESID 73 (R): C 174.674 174.674 175.269 -0.595 RESID 73 (R): CA 54.869 54.869 56.102 -1.233 RESID 73 (R): CB 32.125 32.125 29.434 2.691 RESID 74 (D): N 124.007 124.007 127.897 -3.890 RESID 74 (D): HA 4.542 4.542 4.491 0.051 RESID 74 (D): C 175.935 175.935 175.745 0.190 RESID 74 (D): CA 55.397 55.397 56.197 -0.800 RESID 74 (D): CB 42.220 42.220 41.708 0.512 RESID 75 (K): N 116.482 116.482 117.768 -1.286 RESID 75 (K): HA 4.445 4.445 4.551 -0.106 RESID 75 (K): C 175.135 175.135 174.851 0.284 RESID 75 (K): CA 54.785 54.785 55.062 -0.277 RESID 75 (K): CB 35.475 35.475 35.546 -0.071 RESID 76 (E): N 120.126 120.126 122.710 -2.584 RESID 76 (E): HA 3.908 3.908 4.346 -0.438 RESID 76 (E): C 173.204 173.204 174.724 -1.520 RESID 76 (E): CA 55.524 55.524 53.895 1.629 RESID 76 (E): CB 27.511 27.511 29.684 -2.173 RESID 77 (P): HA 4.777 4.777 4.651 0.126 RESID 77 (P): C 174.933 174.933 175.741 -0.808 RESID 77 (P): CA 63.422 63.422 62.847 0.575 RESID 77 (P): CB 32.391 32.391 31.756 0.635 RESID 78 (N): N 119.292 119.292 123.248 -3.956 RESID 78 (N): HA 5.093 5.093 4.964 0.129 RESID 78 (N): C 172.876 172.876 173.728 -0.852 RESID 78 (N): CA 51.928 51.928 51.838 0.090 RESID 78 (N): CB 42.017 42.017 42.532 -0.515 RESID 79 (F): N 125.023 125.023 125.559 -0.536 RESID 79 (F): HA 5.423 5.423 4.938 0.485 RESID 79 (F): C 174.552 174.552 174.857 -0.305 RESID 79 (F): CA 55.210 55.210 58.177 -2.967 RESID 79 (F): CB 40.109 40.109 39.491 0.618 RESID 80 (E): N 128.920 128.920 128.195 0.725 RESID 80 (E): HA 4.208 4.208 4.387 -0.179 RESID 80 (E): C 175.538 175.538 176.010 -0.472 RESID 80 (E): CA 55.724 55.724 55.858 -0.134 RESID 80 (E): CB 32.135 32.135 32.385 -0.250 RESID 81 (G): N 116.695 116.695 115.564 1.131 RESID 81 (G): C 173.950 173.950 174.306 -0.356 RESID 81 (G): CA 46.967 46.967 45.719 1.248 RESID 82 (R): N 124.481 124.481 111.088 13.393 RESID 82 (R): HA 4.539 4.539 3.541 0.998 RESID 82 (R): C 173.437 173.437 173.954 -0.517 RESID 82 (R): CA 55.156 55.156 57.401 -2.245 RESID 82 (R): CB 30.255 30.255 29.159 1.096 RESID 83 (Y): N 114.539 114.539 115.778 -1.239 RESID 83 (Y): HA 5.948 5.948 5.251 0.697 RESID 83 (Y): C 175.909 175.909 175.322 0.587 RESID 83 (Y): CA 56.057 56.057 56.521 -0.464 RESID 83 (Y): CB 42.999 42.999 41.788 1.211 RESID 84 (V): N 118.812 118.812 123.395 -4.583 RESID 84 (V): HA 4.867 4.867 4.640 0.227 RESID 84 (V): C 174.982 174.982 175.148 -0.166 RESID 84 (V): CA 61.235 61.235 62.136 -0.901 RESID 84 (V): CB 32.491 32.491 31.758 0.733 RESID 85 (N): N 124.630 124.630 124.718 -0.088 RESID 85 (N): HA 6.004 6.004 5.958 0.046 RESID 85 (N): C 175.392 175.392 173.774 1.618 RESID 85 (N): CA 52.596 52.596 51.030 1.566 RESID 85 (N): CB 44.206 44.206 42.321 1.885 RESID 86 (M): N 118.969 118.969 120.094 -1.125 RESID 86 (M): HA 4.640 4.640 4.775 -0.135 RESID 86 (M): C 172.378 172.378 173.407 -1.029 RESID 86 (M): CA 56.158 56.158 55.024 1.134 RESID 86 (M): CB 39.138 39.138 37.082 2.056 RESID 87 (L): N 131.886 131.886 126.657 5.229 RESID 87 (L): HA 5.381 5.381 5.542 -0.161 RESID 87 (L): C 176.003 176.003 174.681 1.322 RESID 87 (L): CA 54.130 54.130 52.937 1.193 RESID 87 (L): CB 44.473 44.473 46.148 -1.675 RESID 88 (V): N 121.165 121.165 119.605 1.560 RESID 88 (V): HA 5.510 5.510 5.247 0.263 RESID 88 (V): C 173.666 173.666 174.691 -1.025 RESID 88 (V): CA 58.600 58.600 59.557 -0.957 RESID 88 (V): CB 34.793 34.793 36.079 -1.286 RESID 89 (T): N 111.786 111.786 116.248 -4.462 RESID 89 (T): HA 4.720 4.720 4.536 0.184 RESID 89 (T): C 171.898 171.898 172.128 -0.230 RESID 89 (T): CA 57.985 57.985 59.333 -1.348 RESID 89 (T): CB 69.113 69.113 70.496 -1.383 RESID 90 (P): HA 4.583 4.583 4.509 0.074 RESID 90 (P): C 177.403 177.403 176.509 0.894 RESID 90 (P): CA 63.531 63.531 62.362 1.169 RESID 90 (P): CB 32.043 32.043 32.207 -0.164 RESID 91 (K): N 123.696 123.696 124.691 -0.995 RESID 91 (K): HA 4.111 4.111 4.154 -0.043 RESID 91 (K): C 176.568 176.568 176.637 -0.069 RESID 91 (K): CA 57.208 57.208 57.223 -0.015 RESID 91 (K): CB 33.183 33.183 32.233 0.949 RESID 92 (K): N 122.054 122.054 121.313 0.741 RESID 92 (K): HA 4.316 4.316 4.028 0.288 RESID 92 (K): C 175.956 175.956 175.643 0.313 RESID 92 (K): CA 55.942 55.942 56.497 -0.555 RESID 92 (K): CB 33.000 33.000 30.927 2.074 RESID 93 (A): N 126.278 126.278 123.553 2.725 RESID 93 (A): HA 4.341 4.341 4.204 0.137 RESID 93 (A): C 177.592 177.592 178.990 -1.398 RESID 93 (A): CA 52.279 52.279 53.152 -0.873 RESID 93 (A): CB 19.332 19.332 19.322 0.010 RESID 94 (E): N 120.522 120.522 119.712 0.810 RESID 94 (E): HA 4.284 4.284 4.206 0.078 RESID 94 (E): C 177.041 177.041 176.868 0.173 RESID 94 (E): CA 56.606 56.606 56.319 0.287 RESID 94 (E): CB 30.353 30.353 29.653 0.700 RESID 95 (G): N 109.755 109.755 108.726 1.029 RESID 95 (G): C 173.939 173.939 174.512 -0.573 RESID 95 (G): CA 45.168 45.168 45.339 -0.171 N HA C CA CB H RESID 6 (I): -1.890 -0.251 0.432 -0.387 0.527 ----- RESID 7 (D): 0.281 -0.082 -1.256 0.088 0.226 ----- RESID 8 (I): -3.151 0.392 0.607 -0.796 1.133 ----- RESID 9 (K): 0.127 0.038 -0.696 -2.022 -0.140 ----- RESID 10 (E): 0.957 0.253 0.436 -0.233 0.779 ----- RESID 11 (I): -0.782 0.192 -0.455 1.272 2.655 ----- RESID 12 (K): -1.052 0.283 0.858 -0.272 0.395 ----- RESID 13 (L): -3.061 -0.022 0.124 0.994 -0.207 ----- RESID 14 (S): 3.907 -0.077 -0.547 -0.658 -1.607 ----- RESID 15 (V): 0.982 -0.110 0.080 -0.451 -0.273 ----- RESID 16 (K): -1.139 0.042 0.133 -0.304 0.158 ----- RESID 17 (I): 2.304 -0.089 -1.079 1.630 -1.329 ----- RESID 18 (A): 1.391 -0.125 1.189 0.211 -0.654 ----- RESID 19 (Q): ----- -0.205 ----- 0.299 -0.346 ----- RESID 20 (N): ----- -0.077 0.122 -0.546 -0.409 ----- RESID 21 (D): -0.344 0.304 -0.027 -1.141 0.029 ----- RESID 22 (I): 1.554 -0.192 -0.439 1.048 -0.198 ----- RESID 23 (N): -1.941 -0.293 0.394 0.080 -1.066 ----- RESID 24 (Y): -2.081 0.135 0.147 -1.153 -0.405 ----- RESID 25 (K): -0.006 0.188 0.066 -0.575 -0.387 ----- RESID 26 (V): -0.582 -0.158 -0.681 0.848 -0.031 ----- RESID 27 (K): 1.057 0.000 0.781 0.323 -0.409 ----- RESID 28 (H): -0.763 -0.297 -0.047 -0.492 -0.412 ----- RESID 29 (A): -1.312 -0.198 -0.393 0.594 1.180 ----- RESID 30 (L): -0.530 0.135 1.050 0.306 -0.233 ----- RESID 31 (E): 1.448 -0.244 0.372 0.391 -0.200 ----- RESID 32 (F): 0.281 0.291 1.723 -2.452 -1.384 ----- RESID 33 (L): 1.026 0.372 1.735 0.656 0.118 ----- RESID 34 (E): 3.561 0.138 0.084 0.270 -0.032 ----- RESID 35 (Q): -0.090 0.076 -0.290 -0.135 -0.140 ----- RESID 36 (G): 1.321 ----- 0.388 0.243 ----- ----- RESID 37 (K): 0.987 -0.182 -1.578 0.039 -1.507 ----- RESID 38 (H): 0.434 0.145 1.241 -0.578 -0.463 ----- RESID 39 (V): -0.035 0.297 -0.806 0.242 1.358 ----- RESID 40 (R): 0.901 0.295 0.547 -0.472 1.034 ----- RESID 41 (F): -1.512 0.140 0.807 -0.472 2.043 ----- RESID 42 (R): -3.428 0.693 0.623 -0.094 2.341 ----- RESID 43 (V): 0.794 -0.496 1.704 1.038 -1.617 ----- RESID 44 (F): -0.718 0.030 0.654 0.186 -2.474 ----- RESID 45 (L): 0.468 -0.159 -1.266 -0.684 -0.282 ----- RESID 46 (K): ----- -0.309 ----- -1.588 -0.564 ----- RESID 47 (G): ----- ----- ----- 2.276 ----- ----- RESID 48 (R): ----- 0.509 0.967 -1.038 0.272 ----- RESID 49 (E): 2.486 0.273 0.395 -1.279 1.741 ----- RESID 50 (M): -2.876 -0.150 -1.082 -1.066 -0.602 ----- RESID 51 (A): -2.627 0.240 0.225 -1.108 0.658 ----- RESID 52 (T): -1.959 0.212 1.504 -0.577 -0.181 ----- RESID 53 (P): ----- -0.156 -0.147 0.550 -1.151 ----- RESID 54 (E): 2.816 0.089 0.391 0.542 -1.719 ----- RESID 55 (A): 3.262 0.225 1.746 -0.334 0.340 ----- RESID 56 (G): -1.051 ----- -1.951 -0.125 ----- ----- RESID 57 (V): -0.360 -0.339 -0.371 1.039 0.348 ----- RESID 58 (A): -2.744 0.040 1.110 -0.249 -0.328 ----- RESID 59 (L): -0.567 0.241 -0.628 -0.272 -0.305 ----- RESID 60 (L): -0.850 0.061 -0.334 -0.387 -0.937 ----- RESID 61 (E): 0.780 0.462 0.460 -0.754 -0.137 ----- RESID 62 (K): 1.630 0.032 0.713 0.031 -0.661 ----- RESID 63 (I): 1.263 -0.235 0.511 0.129 -0.542 ----- RESID 64 (W): -1.389 0.412 -0.897 -1.424 -0.267 ----- RESID 65 (T): -3.928 -0.287 0.331 0.618 0.714 ----- RESID 66 (M): 0.292 -0.147 0.126 -0.070 0.530 ----- RESID 67 (I): -2.812 0.329 0.313 -0.608 1.341 ----- RESID 68 (E): 1.067 -0.417 -1.451 -0.099 0.532 ----- RESID 69 (N): -1.079 0.229 -0.635 -0.423 0.018 ----- RESID 70 (E): 2.599 0.053 -0.095 0.306 0.344 ----- RESID 71 (A): 0.607 0.260 -1.694 0.254 1.599 ----- RESID 72 (N): -3.676 0.107 -0.535 -0.350 -0.130 ----- RESID 73 (R): -5.045 0.721 -0.595 -1.233 2.691 ----- RESID 74 (D): -3.890 0.051 0.190 -0.800 0.512 ----- RESID 75 (K): -1.286 -0.106 0.284 -0.277 -0.071 ----- RESID 76 (E): -2.584 -0.438 -1.520 1.629 -2.173 ----- RESID 77 (P): ----- 0.126 -0.808 0.575 0.635 ----- RESID 78 (N): -3.956 0.129 -0.852 0.090 -0.515 ----- RESID 79 (F): -0.536 0.485 -0.305 -2.967 0.618 ----- RESID 80 (E): 0.725 -0.179 -0.472 -0.134 -0.250 ----- RESID 81 (G): 1.131 ----- -0.356 1.248 ----- ----- RESID 82 (R): 13.393 0.998 -0.517 -2.245 1.096 ----- RESID 83 (Y): -1.239 0.697 0.587 -0.464 1.211 ----- RESID 84 (V): -4.583 0.227 -0.166 -0.901 0.733 ----- RESID 85 (N): -0.088 0.046 1.618 1.566 1.885 ----- RESID 86 (M): -1.125 -0.135 -1.029 1.134 2.056 ----- RESID 87 (L): 5.229 -0.161 1.322 1.193 -1.675 ----- RESID 88 (V): 1.560 0.263 -1.025 -0.957 -1.286 ----- RESID 89 (T): -4.462 0.184 -0.230 -1.348 -1.383 ----- RESID 90 (P): ----- 0.074 0.894 1.169 -0.164 ----- RESID 91 (K): -0.995 -0.043 -0.069 -0.015 0.949 ----- RESID 92 (K): 0.741 0.288 0.313 -0.555 2.074 ----- RESID 93 (A): 2.725 0.137 -1.398 -0.873 0.010 ----- RESID 94 (E): 0.810 0.078 0.173 0.287 0.700 ----- RESID 95 (G): 1.029 ----- -0.573 -0.171 ----- ----- DATA CS_STAT_INFO N RMS: 2.546 ppm Count: 83 Average Difference: 0.135 +/- 2.558 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 91 Average Difference: -0.082 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.846 ppm Count: 88 Average Difference: -0.016 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 91 Average Difference: 0.145 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 86 Average Difference: -0.080 +/- 1.064 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 124.435 -1.146 RESID 5 (V): HA 4.019 4.019 4.213 -0.194 RESID 5 (V): C 175.799 175.799 175.447 0.352 RESID 5 (V): CA 62.120 62.120 61.917 0.203 RESID 5 (V): CB 32.757 32.757 31.556 1.201 RESID 6 (I): N 126.794 126.794 128.049 -1.255 RESID 6 (I): HA 3.967 3.967 4.145 -0.178 RESID 6 (I): C 175.103 175.103 175.899 -0.796 RESID 6 (I): CA 60.227 60.227 60.032 0.195 RESID 6 (I): CB 38.565 38.565 38.310 0.255 RESID 7 (D): N 127.797 127.797 127.427 0.370 RESID 7 (D): HA 4.544 4.544 4.635 -0.091 RESID 7 (D): C 174.000 174.000 174.967 -0.967 RESID 7 (D): CA 53.591 53.591 54.001 -0.410 RESID 7 (D): CB 42.152 42.152 41.026 1.127 RESID 8 (I): N 122.764 122.764 124.877 -2.113 RESID 8 (I): HA 4.320 4.320 4.153 0.167 RESID 8 (I): C 176.337 176.337 175.454 0.883 RESID 8 (I): CA 60.176 60.176 60.079 0.097 RESID 8 (I): CB 39.542 39.542 40.733 -1.191 RESID 9 (K): N 127.990 127.990 126.473 1.517 RESID 9 (K): HA 4.322 4.322 4.247 0.075 RESID 9 (K): C 174.759 174.759 175.363 -0.604 RESID 9 (K): CA 52.315 52.315 55.398 -3.083 RESID 9 (K): CB 32.902 32.902 33.606 -0.704 RESID 10 (E): N 123.021 123.021 121.448 1.573 RESID 10 (E): HA 5.135 5.135 4.854 0.281 RESID 10 (E): C 176.215 176.215 175.470 0.745 RESID 10 (E): CA 54.902 54.902 55.309 -0.407 RESID 10 (E): CB 32.037 32.037 31.852 0.185 RESID 11 (I): N 126.526 126.526 126.692 -0.166 RESID 11 (I): HA 4.335 4.335 4.203 0.132 RESID 11 (I): C 174.334 174.334 174.548 -0.214 RESID 11 (I): CA 60.310 60.310 60.150 0.160 RESID 11 (I): CB 39.826 39.826 39.701 0.125 RESID 12 (K): N 128.164 128.164 129.624 -1.460 RESID 12 (K): HA 5.345 5.345 5.174 0.171 RESID 12 (K): C 176.378 176.378 175.466 0.912 RESID 12 (K): CA 55.940 55.940 56.162 -0.222 RESID 12 (K): CB 34.056 34.056 33.317 0.739 RESID 13 (L): N 121.881 121.881 124.664 -2.783 RESID 13 (L): HA 4.954 4.954 4.845 0.109 RESID 13 (L): C 175.137 175.137 174.892 0.245 RESID 13 (L): CA 53.974 53.974 53.468 0.506 RESID 13 (L): CB 46.284 46.284 46.595 -0.311 RESID 14 (S): N 115.759 115.759 112.698 3.061 RESID 14 (S): HA 4.889 4.889 5.080 -0.191 RESID 14 (S): C 173.993 173.993 174.964 -0.971 RESID 14 (S): CA 56.052 56.052 56.926 -0.874 RESID 14 (S): CB 64.775 64.775 66.406 -1.631 RESID 15 (V): N 120.993 120.993 121.310 -0.317 RESID 15 (V): HA 3.734 3.734 3.862 -0.128 RESID 15 (V): C 176.964 176.964 176.387 0.577 RESID 15 (V): CA 65.427 65.427 64.885 0.542 RESID 15 (V): CB 31.785 31.785 31.769 0.016 RESID 16 (K): N 118.897 118.897 117.830 1.067 RESID 16 (K): HA 4.401 4.401 4.352 0.049 RESID 16 (K): C 175.489 175.489 175.982 -0.493 RESID 16 (K): CA 55.155 55.155 55.276 -0.121 RESID 16 (K): CB 30.929 30.929 31.862 -0.933 RESID 17 (I): N 122.247 122.247 121.062 1.185 RESID 17 (I): HA 4.185 4.185 4.118 0.067 RESID 17 (I): C 173.426 173.426 175.363 -1.937 RESID 17 (I): CA 61.276 61.276 60.817 0.459 RESID 17 (I): CB 39.080 39.080 39.255 -0.175 RESID 18 (A): N 129.434 129.434 130.885 -1.451 RESID 18 (A): HA 4.479 4.479 4.380 0.099 RESID 18 (A): C 179.130 179.130 177.980 1.150 RESID 18 (A): CA 51.437 51.437 51.882 -0.445 RESID 18 (A): CB 19.909 19.909 20.264 -0.355 RESID 19 (Q): HA 3.797 3.797 3.966 -0.169 RESID 19 (Q): CA 59.231 59.231 59.295 -0.064 RESID 19 (Q): CB 28.175 28.175 28.478 -0.303 RESID 20 (N): HA 4.430 4.430 4.490 -0.060 RESID 20 (N): C 177.272 177.272 178.219 -0.947 RESID 20 (N): CA 56.184 56.184 55.965 0.219 RESID 20 (N): CB 37.453 37.453 37.674 -0.221 RESID 21 (D): N 119.132 119.132 121.153 -2.021 RESID 21 (D): HA 4.798 4.798 4.591 0.207 RESID 21 (D): C 178.707 178.707 178.316 0.391 RESID 21 (D): CA 56.886 56.886 56.702 0.184 RESID 21 (D): CB 40.665 40.665 41.053 -0.388 RESID 22 (I): N 122.030 122.030 120.436 1.594 RESID 22 (I): HA 3.418 3.418 3.598 -0.180 RESID 22 (I): C 177.454 177.454 177.964 -0.510 RESID 22 (I): CA 66.726 66.726 65.576 1.150 RESID 22 (I): CB 37.566 37.566 37.762 -0.196 RESID 23 (N): N 116.728 116.728 118.088 -1.360 RESID 23 (N): HA 4.213 4.213 4.496 -0.283 RESID 23 (N): C 178.260 178.260 177.658 0.602 RESID 23 (N): CA 56.274 56.274 56.464 -0.190 RESID 23 (N): CB 37.208 37.208 38.223 -1.015 RESID 24 (Y): N 119.864 119.864 121.668 -1.804 RESID 24 (Y): HA 4.293 4.293 4.245 0.048 RESID 24 (Y): C 177.719 177.719 177.438 0.281 RESID 24 (Y): CA 61.048 61.048 62.124 -1.076 RESID 24 (Y): CB 38.283 38.283 38.764 -0.481 RESID 25 (K): N 119.730 119.730 118.616 1.114 RESID 25 (K): HA 4.111 4.111 4.014 0.097 RESID 25 (K): C 179.152 179.152 179.347 -0.195 RESID 25 (K): CA 59.162 59.162 58.792 0.370 RESID 25 (K): CB 32.294 32.294 32.075 0.219 RESID 26 (V): N 119.387 119.387 120.118 -0.731 RESID 26 (V): HA 3.620 3.620 3.826 -0.206 RESID 26 (V): C 177.017 177.017 177.783 -0.766 RESID 26 (V): CA 67.661 67.661 66.992 0.669 RESID 26 (V): CB 31.550 31.550 31.439 0.111 RESID 27 (K): N 120.420 120.420 120.225 0.195 RESID 27 (K): HA 3.946 3.946 3.892 0.054 RESID 27 (K): C 179.458 179.458 178.919 0.539 RESID 27 (K): CA 59.878 59.878 59.847 0.031 RESID 27 (K): CB 31.848 31.848 32.341 -0.493 RESID 28 (H): N 118.160 118.160 118.020 0.140 RESID 28 (H): HA 4.187 4.187 4.630 -0.443 RESID 28 (H): C 177.085 177.085 177.675 -0.590 RESID 28 (H): CA 57.885 57.885 59.533 -1.649 RESID 28 (H): CB 29.756 29.756 29.577 0.179 RESID 29 (A): N 120.579 120.579 122.590 -2.011 RESID 29 (A): HA 3.998 3.998 4.242 -0.244 RESID 29 (A): C 179.299 179.299 179.786 -0.487 RESID 29 (A): CA 55.567 55.567 55.286 0.281 RESID 29 (A): CB 19.449 19.449 18.235 1.214 RESID 30 (L): N 117.262 117.262 118.494 -1.232 RESID 30 (L): HA 4.075 4.075 3.926 0.149 RESID 30 (L): C 180.017 180.017 179.177 0.840 RESID 30 (L): CA 58.232 58.232 58.105 0.126 RESID 30 (L): CB 41.326 41.326 41.615 -0.290 RESID 31 (E): N 120.625 120.625 119.609 1.016 RESID 31 (E): HA 4.068 4.068 3.900 0.168 RESID 31 (E): C 179.572 179.572 179.351 0.221 RESID 31 (E): CA 59.275 59.275 59.278 -0.003 RESID 31 (E): CB 28.975 28.975 29.187 -0.212 RESID 32 (F): N 118.245 118.245 118.670 -0.425 RESID 32 (F): HA 4.526 4.526 4.248 0.278 RESID 32 (F): C 179.123 179.123 177.756 1.367 RESID 32 (F): CA 58.697 58.697 61.836 -3.139 RESID 32 (F): CB 37.252 37.252 38.867 -1.615 RESID 33 (L): N 121.684 121.684 120.585 1.099 RESID 33 (L): HA 4.591 4.591 4.296 0.295 RESID 33 (L): C 181.655 181.655 179.972 1.683 RESID 33 (L): CA 58.172 58.172 57.540 0.632 RESID 33 (L): CB 41.692 41.692 41.736 -0.044 RESID 34 (E): N 122.046 122.046 118.853 3.193 RESID 34 (E): HA 4.152 4.152 4.034 0.118 RESID 34 (E): C 178.237 178.237 178.525 -0.288 RESID 34 (E): CA 59.146 59.146 58.982 0.164 RESID 34 (E): CB 29.234 29.234 29.295 -0.061 RESID 35 (Q): N 115.697 115.697 115.646 0.051 RESID 35 (Q): HA 4.387 4.387 4.195 0.192 RESID 35 (Q): C 176.456 176.456 176.621 -0.165 RESID 35 (Q): CA 55.686 55.686 56.333 -0.647 RESID 35 (Q): CB 29.196 29.196 29.267 -0.071 RESID 36 (G): N 108.291 108.291 105.620 2.671 RESID 36 (G): C 174.673 174.673 174.109 0.564 RESID 36 (G): CA 45.527 45.527 45.175 0.352 RESID 37 (K): N 120.464 120.464 119.057 1.407 RESID 37 (K): HA 4.497 4.497 4.690 -0.193 RESID 37 (K): C 174.580 174.580 175.313 -0.733 RESID 37 (K): CA 55.089 55.089 54.033 1.056 RESID 37 (K): CB 32.745 32.745 36.504 -3.759 RESID 38 (H): N 116.878 116.878 119.016 -2.138 RESID 38 (H): HA 5.019 5.019 4.852 0.167 RESID 38 (H): C 175.268 175.268 174.473 0.795 RESID 38 (H): CA 54.150 54.150 54.844 -0.694 RESID 38 (H): CB 32.877 32.877 31.837 1.040 RESID 39 (V): N 119.782 119.782 123.400 -3.618 RESID 39 (V): HA 4.796 4.796 4.203 0.593 RESID 39 (V): C 173.320 173.320 174.360 -1.040 RESID 39 (V): CA 60.766 60.766 61.287 -0.521 RESID 39 (V): CB 35.433 35.433 32.648 2.785 RESID 40 (R): N 128.358 128.358 128.016 0.342 RESID 40 (R): HA 5.115 5.115 4.605 0.510 RESID 40 (R): C 175.659 175.659 175.068 0.591 RESID 40 (R): CA 53.822 53.822 54.431 -0.609 RESID 40 (R): CB 33.007 33.007 31.615 1.392 RESID 41 (F): N 126.396 126.396 127.598 -1.202 RESID 41 (F): HA 5.178 5.178 4.957 0.221 RESID 41 (F): C 176.107 176.107 175.242 0.865 RESID 41 (F): CA 57.696 57.696 57.926 -0.230 RESID 41 (F): CB 42.046 42.046 39.013 3.034 RESID 42 (R): N 120.641 120.641 125.156 -4.515 RESID 42 (R): HA 5.539 5.539 5.556 -0.017 RESID 42 (R): C 175.010 175.010 175.200 -0.190 RESID 42 (R): CA 54.695 54.695 54.927 -0.232 RESID 42 (R): CB 34.374 34.374 31.627 2.747 RESID 43 (V): N 125.565 125.565 125.644 -0.079 RESID 43 (V): HA 4.665 4.665 5.000 -0.335 RESID 43 (V): C 175.325 175.325 173.936 1.389 RESID 43 (V): CA 60.816 60.816 60.396 0.420 RESID 43 (V): CB 32.983 32.983 35.081 -2.098 RESID 44 (F): N 128.291 128.291 129.020 -0.729 RESID 44 (F): HA 4.618 4.618 4.591 0.027 RESID 44 (F): C 174.477 174.477 174.982 -0.505 RESID 44 (F): CA 56.148 56.148 56.291 -0.143 RESID 44 (F): CB 39.941 39.941 41.027 -1.086 RESID 45 (L): N 128.360 128.360 128.787 -0.427 RESID 45 (L): HA 4.391 4.391 4.009 0.382 RESID 45 (L): C 174.342 174.342 176.097 -1.755 RESID 45 (L): CA 53.586 53.586 56.797 -3.211 RESID 45 (L): CB 41.113 41.113 42.290 -1.177 RESID 46 (K): HA 4.092 4.092 3.676 0.416 RESID 46 (K): CA 55.079 55.079 56.481 -1.402 RESID 46 (K): CB 34.295 34.295 32.081 2.214 RESID 47 (G): CA 46.813 46.813 45.148 1.665 RESID 48 (R): HA 4.200 4.200 4.160 0.040 RESID 48 (R): C 178.069 178.069 178.188 -0.119 RESID 48 (R): CA 57.862 57.862 57.437 0.425 RESID 48 (R): CB 29.444 29.444 29.781 -0.337 RESID 49 (E): N 119.779 119.779 120.757 -0.978 RESID 49 (E): HA 4.053 4.053 4.075 -0.022 RESID 49 (E): C 178.227 178.227 178.207 0.020 RESID 49 (E): CA 57.436 57.436 58.701 -1.265 RESID 49 (E): CB 29.745 29.745 28.980 0.765 RESID 50 (M): N 116.370 116.370 116.470 -0.100 RESID 50 (M): HA 4.024 4.024 4.118 -0.094 RESID 50 (M): C 175.912 175.912 177.082 -1.170 RESID 50 (M): CA 56.664 56.664 57.439 -0.775 RESID 50 (M): CB 32.033 32.033 32.532 -0.499 RESID 51 (A): N 118.880 118.880 119.239 -0.359 RESID 51 (A): HA 4.344 4.344 4.293 0.051 RESID 51 (A): C 177.746 177.746 177.520 0.226 RESID 51 (A): CA 52.391 52.391 52.763 -0.372 RESID 51 (A): CB 19.443 19.443 19.651 -0.208 RESID 52 (T): N 108.299 108.299 111.432 -3.133 RESID 52 (T): HA 4.869 4.869 4.630 0.239 RESID 52 (T): C 173.933 173.933 172.678 1.255 RESID 52 (T): CA 57.554 57.554 58.768 -1.214 RESID 52 (T): CB 69.479 69.479 70.158 -0.679 RESID 53 (P): HA 3.931 3.931 4.143 -0.212 RESID 53 (P): C 178.185 178.185 178.376 -0.191 RESID 53 (P): CA 65.019 65.019 64.057 0.962 RESID 53 (P): CB 30.516 30.516 31.798 -1.282 RESID 54 (E): N 120.653 120.653 118.921 1.732 RESID 54 (E): HA 4.016 4.016 4.024 -0.008 RESID 54 (E): C 178.608 178.608 178.337 0.271 RESID 54 (E): CA 59.472 59.472 59.423 0.049 RESID 54 (E): CB 27.419 27.419 28.968 -1.549 RESID 55 (A): N 124.380 124.380 121.387 2.993 RESID 55 (A): HA 4.323 4.323 4.106 0.217 RESID 55 (A): C 181.502 181.502 179.749 1.753 RESID 55 (A): CA 54.780 54.780 55.053 -0.273 RESID 55 (A): CB 18.401 18.401 18.111 0.290 RESID 56 (G): N 105.673 105.673 107.077 -1.404 RESID 56 (G): C 174.278 174.278 176.361 -2.083 RESID 56 (G): CA 46.879 46.879 47.056 -0.177 RESID 57 (V): N 122.685 122.685 122.897 -0.212 RESID 57 (V): HA 3.322 3.322 3.663 -0.341 RESID 57 (V): C 177.134 177.134 177.952 -0.818 RESID 57 (V): CA 67.396 67.396 65.776 1.620 RESID 57 (V): CB 31.769 31.769 30.971 0.798 RESID 58 (A): N 119.580 119.580 123.039 -3.459 RESID 58 (A): HA 4.094 4.094 4.329 -0.235 RESID 58 (A): C 180.788 180.788 180.018 0.770 RESID 58 (A): CA 55.053 55.053 54.983 0.070 RESID 58 (A): CB 17.854 17.854 18.512 -0.657 RESID 59 (L): N 119.723 119.723 119.697 0.026 RESID 59 (L): HA 4.258 4.258 4.065 0.193 RESID 59 (L): C 178.024 178.024 178.588 -0.564 RESID 59 (L): CA 57.710 57.710 57.825 -0.115 RESID 59 (L): CB 41.701 41.701 42.026 -0.325 RESID 60 (L): N 117.978 117.978 118.883 -0.905 RESID 60 (L): HA 3.857 3.857 3.760 0.097 RESID 60 (L): C 178.851 178.851 179.073 -0.222 RESID 60 (L): CA 57.644 57.644 58.156 -0.512 RESID 60 (L): CB 40.288 40.288 41.338 -1.050 RESID 61 (E): N 119.906 119.906 119.668 0.238 RESID 61 (E): HA 4.491 4.491 4.014 0.477 RESID 61 (E): C 179.519 179.519 178.926 0.593 RESID 61 (E): CA 58.742 58.742 59.948 -1.206 RESID 61 (E): CB 28.813 28.813 29.266 -0.453 RESID 62 (K): N 122.015 122.015 120.296 1.719 RESID 62 (K): HA 4.128 4.128 4.079 0.049 RESID 62 (K): C 179.843 179.843 179.147 0.696 RESID 62 (K): CA 59.337 59.337 59.383 -0.046 RESID 62 (K): CB 31.647 31.647 32.438 -0.791 RESID 63 (I): N 120.882 120.882 119.272 1.610 RESID 63 (I): HA 3.496 3.496 3.739 -0.243 RESID 63 (I): C 177.761 177.761 177.382 0.379 RESID 63 (I): CA 65.182 65.182 64.792 0.390 RESID 63 (I): CB 37.386 37.386 37.934 -0.548 RESID 64 (W): N 120.279 120.279 121.859 -1.580 RESID 64 (W): HA 4.484 4.484 4.073 0.411 RESID 64 (W): C 177.056 177.056 177.868 -0.812 RESID 64 (W): CA 59.094 59.094 60.419 -1.325 RESID 64 (W): CB 29.635 29.635 29.863 -0.228 RESID 65 (T): N 109.483 109.483 114.014 -4.531 RESID 65 (T): HA 3.744 3.744 3.671 0.073 RESID 65 (T): C 176.224 176.224 175.727 0.497 RESID 65 (T): CA 65.568 65.568 64.882 0.686 RESID 65 (T): CB 69.308 69.308 68.612 0.696 RESID 66 (M): N 117.791 117.791 118.414 -0.623 RESID 66 (M): HA 4.110 4.110 4.361 -0.251 RESID 66 (M): C 177.782 177.782 177.713 0.069 RESID 66 (M): CA 58.304 58.304 58.418 -0.114 RESID 66 (M): CB 34.040 34.040 33.917 0.123 RESID 67 (I): N 109.871 109.871 114.085 -4.214 RESID 67 (I): HA 4.642 4.642 4.496 0.146 RESID 67 (I): C 176.713 176.713 176.228 0.485 RESID 67 (I): CA 61.174 61.174 61.752 -0.578 RESID 67 (I): CB 39.813 39.813 38.622 1.191 RESID 68 (E): N 121.972 121.972 121.260 0.712 RESID 68 (E): HA 2.748 2.748 3.639 -0.891 RESID 68 (E): C 175.855 175.855 177.281 -1.426 RESID 68 (E): CA 58.291 58.291 58.043 0.248 RESID 68 (E): CB 28.492 28.492 27.567 0.926 RESID 69 (N): N 114.338 114.338 114.812 -0.474 RESID 69 (N): HA 4.580 4.580 4.491 0.089 RESID 69 (N): C 175.904 175.904 176.949 -1.045 RESID 69 (N): CA 54.597 54.597 54.987 -0.390 RESID 69 (N): CB 38.323 38.323 37.944 0.379 RESID 70 (E): N 116.936 116.936 118.497 -1.561 RESID 70 (E): HA 4.548 4.548 4.599 -0.051 RESID 70 (E): C 174.941 174.941 175.083 -0.142 RESID 70 (E): CA 55.983 55.983 56.246 -0.263 RESID 70 (E): CB 31.348 31.348 31.692 -0.344 RESID 71 (A): N 122.966 122.966 121.555 1.411 RESID 71 (A): HA 5.246 5.246 5.153 0.093 RESID 71 (A): C 173.907 173.907 175.413 -1.506 RESID 71 (A): CA 50.818 50.818 50.416 0.402 RESID 71 (A): CB 24.060 24.060 22.270 1.790 RESID 72 (N): N 115.820 115.820 118.919 -3.099 RESID 72 (N): HA 5.441 5.441 5.380 0.061 RESID 72 (N): C 174.137 174.137 174.926 -0.789 RESID 72 (N): CA 51.659 51.659 51.968 -0.309 RESID 72 (N): CB 42.186 42.186 41.352 0.834 RESID 73 (R): N 118.340 118.340 123.454 -5.114 RESID 73 (R): HA 4.778 4.778 3.896 0.882 RESID 73 (R): C 174.674 174.674 175.675 -1.001 RESID 73 (R): CA 54.869 54.869 56.690 -1.821 RESID 73 (R): CB 32.125 32.125 29.937 2.188 RESID 74 (D): N 124.007 124.007 127.148 -3.141 RESID 74 (D): HA 4.542 4.542 4.582 -0.040 RESID 74 (D): C 175.935 175.935 176.590 -0.655 RESID 74 (D): CA 55.397 55.397 56.331 -0.934 RESID 74 (D): CB 42.220 42.220 41.953 0.268 RESID 75 (K): N 116.482 116.482 116.417 0.065 RESID 75 (K): HA 4.445 4.445 4.473 -0.028 RESID 75 (K): C 175.135 175.135 174.104 1.031 RESID 75 (K): CA 54.785 54.785 55.523 -0.738 RESID 75 (K): CB 35.475 35.475 34.767 0.709 RESID 76 (E): N 120.126 120.126 121.942 -1.816 RESID 76 (E): HA 3.908 3.908 4.254 -0.346 RESID 76 (E): C 173.204 173.204 175.424 -2.220 RESID 76 (E): CA 55.524 55.524 54.634 0.890 RESID 76 (E): CB 27.511 27.511 29.154 -1.643 RESID 77 (P): HA 4.777 4.777 4.431 0.346 RESID 77 (P): C 174.933 174.933 175.844 -0.911 RESID 77 (P): CA 63.422 63.422 62.964 0.458 RESID 77 (P): CB 32.391 32.391 32.048 0.343 RESID 78 (N): N 119.292 119.292 121.795 -2.503 RESID 78 (N): HA 5.093 5.093 5.006 0.087 RESID 78 (N): C 172.876 172.876 173.739 -0.863 RESID 78 (N): CA 51.928 51.928 51.915 0.013 RESID 78 (N): CB 42.017 42.017 42.561 -0.544 RESID 79 (F): N 125.023 125.023 124.125 0.898 RESID 79 (F): HA 5.423 5.423 5.178 0.245 RESID 79 (F): C 174.552 174.552 174.773 -0.221 RESID 79 (F): CA 55.210 55.210 56.963 -1.753 RESID 79 (F): CB 40.109 40.109 40.137 -0.028 RESID 80 (E): N 128.920 128.920 126.473 2.447 RESID 80 (E): HA 4.208 4.208 4.502 -0.294 RESID 80 (E): C 175.538 175.538 175.864 -0.326 RESID 80 (E): CA 55.724 55.724 54.853 0.871 RESID 80 (E): CB 32.135 32.135 32.647 -0.512 RESID 81 (G): N 116.695 116.695 112.716 3.979 RESID 81 (G): C 173.950 173.950 174.571 -0.621 RESID 81 (G): CA 46.967 46.967 46.982 -0.015 RESID 82 (R): N 124.481 124.481 122.965 1.516 RESID 82 (R): HA 4.539 4.539 4.528 0.011 RESID 82 (R): C 173.437 173.437 174.638 -1.201 RESID 82 (R): CA 55.156 55.156 55.327 -0.171 RESID 82 (R): CB 30.255 30.255 31.997 -1.742 RESID 83 (Y): N 114.539 114.539 118.491 -3.952 RESID 83 (Y): HA 5.948 5.948 5.413 0.535 RESID 83 (Y): C 175.909 175.909 174.346 1.563 RESID 83 (Y): CA 56.057 56.057 56.682 -0.625 RESID 83 (Y): CB 42.999 42.999 42.828 0.171 RESID 84 (V): N 118.812 118.812 122.287 -3.475 RESID 84 (V): HA 4.867 4.867 4.582 0.285 RESID 84 (V): C 174.982 174.982 175.184 -0.202 RESID 84 (V): CA 61.235 61.235 62.042 -0.807 RESID 84 (V): CB 32.491 32.491 32.014 0.477 RESID 85 (N): N 124.630 124.630 126.253 -1.623 RESID 85 (N): HA 6.004 6.004 5.986 0.018 RESID 85 (N): C 175.392 175.392 173.894 1.498 RESID 85 (N): CA 52.596 52.596 51.613 0.983 RESID 85 (N): CB 44.206 44.206 42.215 1.991 RESID 86 (M): N 118.969 118.969 122.850 -3.881 RESID 86 (M): HA 4.640 4.640 4.846 -0.206 RESID 86 (M): C 172.378 172.378 173.581 -1.203 RESID 86 (M): CA 56.158 56.158 54.544 1.614 RESID 86 (M): CB 39.138 39.138 36.209 2.929 RESID 87 (L): N 131.886 131.886 127.904 3.982 RESID 87 (L): HA 5.381 5.381 4.725 0.656 RESID 87 (L): C 176.003 176.003 174.805 1.198 RESID 87 (L): CA 54.130 54.130 53.203 0.927 RESID 87 (L): CB 44.473 44.473 43.276 1.197 RESID 88 (V): N 121.165 121.165 122.108 -0.943 RESID 88 (V): HA 5.510 5.510 4.827 0.683 RESID 88 (V): C 173.666 173.666 174.587 -0.921 RESID 88 (V): CA 58.600 58.600 59.492 -0.892 RESID 88 (V): CB 34.793 34.793 34.687 0.106 RESID 89 (T): N 111.786 111.786 119.512 -7.726 RESID 89 (T): HA 4.720 4.720 5.229 -0.509 RESID 89 (T): C 171.898 171.898 172.626 -0.728 RESID 89 (T): CA 57.985 57.985 59.495 -1.510 RESID 89 (T): CB 69.113 69.113 70.628 -1.515 RESID 90 (P): HA 4.583 4.583 4.735 -0.152 RESID 90 (P): C 177.403 177.403 176.682 0.721 RESID 90 (P): CA 63.531 63.531 62.447 1.084 RESID 90 (P): CB 32.043 32.043 32.671 -0.628 RESID 91 (K): N 123.696 123.696 123.039 0.657 RESID 91 (K): HA 4.111 4.111 4.354 -0.243 RESID 91 (K): C 176.568 176.568 176.651 -0.083 RESID 91 (K): CA 57.208 57.208 56.760 0.448 RESID 91 (K): CB 33.183 33.183 32.908 0.275 RESID 92 (K): N 122.054 122.054 122.053 0.001 RESID 92 (K): HA 4.316 4.316 4.009 0.307 RESID 92 (K): C 175.956 175.956 175.201 0.755 RESID 92 (K): CA 55.942 55.942 57.341 -1.399 RESID 92 (K): CB 33.000 33.000 32.003 0.997 RESID 93 (A): N 126.278 126.278 124.854 1.424 RESID 93 (A): HA 4.341 4.341 4.442 -0.101 RESID 93 (A): C 177.592 177.592 176.947 0.645 RESID 93 (A): CA 52.279 52.279 52.596 -0.317 RESID 93 (A): CB 19.332 19.332 19.153 0.179 RESID 94 (E): N 120.522 120.522 116.764 3.758 RESID 94 (E): HA 4.284 4.284 4.275 0.009 RESID 94 (E): C 177.041 177.041 176.295 0.746 RESID 94 (E): CA 56.606 56.606 57.277 -0.671 RESID 94 (E): CB 30.353 30.353 28.303 2.050 RESID 95 (G): N 109.755 109.755 107.990 1.765 RESID 95 (G): C 173.939 173.939 173.531 0.408 RESID 95 (G): CA 45.168 45.168 44.866 0.302 N HA C CA CB H RESID 6 (I): -1.255 -0.178 -0.796 0.195 0.255 ----- RESID 7 (D): 0.370 -0.091 -0.967 -0.410 1.127 ----- RESID 8 (I): -2.113 0.167 0.883 0.097 -1.191 ----- RESID 9 (K): 1.517 0.075 -0.604 -3.083 -0.704 ----- RESID 10 (E): 1.573 0.281 0.745 -0.407 0.185 ----- RESID 11 (I): -0.166 0.132 -0.214 0.160 0.125 ----- RESID 12 (K): -1.460 0.171 0.912 -0.222 0.739 ----- RESID 13 (L): -2.783 0.109 0.245 0.506 -0.311 ----- RESID 14 (S): 3.061 -0.191 -0.971 -0.874 -1.631 ----- RESID 15 (V): -0.317 -0.128 0.577 0.542 0.016 ----- RESID 16 (K): 1.067 0.049 -0.493 -0.121 -0.933 ----- RESID 17 (I): 1.185 0.067 -1.937 0.459 -0.175 ----- RESID 18 (A): -1.451 0.099 1.150 -0.445 -0.355 ----- RESID 19 (Q): ----- -0.169 ----- -0.064 -0.303 ----- RESID 20 (N): ----- -0.060 -0.947 0.219 -0.221 ----- RESID 21 (D): -2.021 0.207 0.391 0.184 -0.388 ----- RESID 22 (I): 1.594 -0.180 -0.510 1.150 -0.196 ----- RESID 23 (N): -1.360 -0.283 0.602 -0.190 -1.015 ----- RESID 24 (Y): -1.804 0.048 0.281 -1.076 -0.481 ----- RESID 25 (K): 1.114 0.097 -0.195 0.370 0.219 ----- RESID 26 (V): -0.731 -0.206 -0.766 0.669 0.111 ----- RESID 27 (K): 0.195 0.054 0.539 0.031 -0.493 ----- RESID 28 (H): 0.140 -0.443 -0.590 -1.649 0.179 ----- RESID 29 (A): -2.011 -0.244 -0.487 0.281 1.214 ----- RESID 30 (L): -1.232 0.149 0.840 0.126 -0.290 ----- RESID 31 (E): 1.016 0.168 0.221 -0.003 -0.212 ----- RESID 32 (F): -0.425 0.278 1.367 -3.139 -1.615 ----- RESID 33 (L): 1.099 0.295 1.683 0.632 -0.044 ----- RESID 34 (E): 3.193 0.118 -0.288 0.164 -0.061 ----- RESID 35 (Q): 0.051 0.192 -0.165 -0.647 -0.071 ----- RESID 36 (G): 2.671 ----- 0.564 0.352 ----- ----- RESID 37 (K): 1.407 -0.193 -0.733 1.056 -3.759 ----- RESID 38 (H): -2.138 0.167 0.795 -0.694 1.040 ----- RESID 39 (V): -3.618 0.593 -1.040 -0.521 2.785 ----- RESID 40 (R): 0.342 0.510 0.591 -0.609 1.392 ----- RESID 41 (F): -1.202 0.221 0.865 -0.230 3.034 ----- RESID 42 (R): -4.515 -0.017 -0.190 -0.232 2.747 ----- RESID 43 (V): -0.079 -0.335 1.389 0.420 -2.098 ----- RESID 44 (F): -0.729 0.027 -0.505 -0.143 -1.086 ----- RESID 45 (L): -0.427 0.382 -1.755 -3.211 -1.177 ----- RESID 46 (K): ----- 0.416 ----- -1.402 2.214 ----- RESID 47 (G): ----- ----- ----- 1.665 ----- ----- RESID 48 (R): ----- 0.040 -0.119 0.425 -0.337 ----- RESID 49 (E): -0.978 -0.022 0.020 -1.265 0.765 ----- RESID 50 (M): -0.100 -0.094 -1.170 -0.775 -0.499 ----- RESID 51 (A): -0.359 0.051 0.226 -0.372 -0.208 ----- RESID 52 (T): -3.133 0.239 1.255 -1.214 -0.679 ----- RESID 53 (P): ----- -0.212 -0.191 0.962 -1.282 ----- RESID 54 (E): 1.732 -0.008 0.271 0.049 -1.549 ----- RESID 55 (A): 2.993 0.217 1.753 -0.273 0.290 ----- RESID 56 (G): -1.404 ----- -2.083 -0.177 ----- ----- RESID 57 (V): -0.212 -0.341 -0.818 1.620 0.798 ----- RESID 58 (A): -3.459 -0.235 0.770 0.070 -0.657 ----- RESID 59 (L): 0.026 0.193 -0.564 -0.115 -0.325 ----- RESID 60 (L): -0.905 0.097 -0.222 -0.512 -1.050 ----- RESID 61 (E): 0.238 0.477 0.593 -1.206 -0.453 ----- RESID 62 (K): 1.719 0.049 0.696 -0.046 -0.791 ----- RESID 63 (I): 1.610 -0.243 0.379 0.390 -0.548 ----- RESID 64 (W): -1.580 0.411 -0.812 -1.325 -0.228 ----- RESID 65 (T): -4.531 0.073 0.497 0.686 0.696 ----- RESID 66 (M): -0.623 -0.251 0.069 -0.114 0.123 ----- RESID 67 (I): -4.214 0.146 0.485 -0.578 1.191 ----- RESID 68 (E): 0.712 -0.891 -1.426 0.248 0.926 ----- RESID 69 (N): -0.474 0.089 -1.045 -0.390 0.379 ----- RESID 70 (E): -1.561 -0.051 -0.142 -0.263 -0.344 ----- RESID 71 (A): 1.411 0.093 -1.506 0.402 1.790 ----- RESID 72 (N): -3.099 0.061 -0.789 -0.309 0.834 ----- RESID 73 (R): -5.114 0.882 -1.001 -1.821 2.188 ----- RESID 74 (D): -3.141 -0.040 -0.655 -0.934 0.268 ----- RESID 75 (K): 0.065 -0.028 1.031 -0.738 0.709 ----- RESID 76 (E): -1.816 -0.346 -2.220 0.890 -1.643 ----- RESID 77 (P): ----- 0.346 -0.911 0.458 0.343 ----- RESID 78 (N): -2.503 0.087 -0.863 0.013 -0.544 ----- RESID 79 (F): 0.898 0.245 -0.221 -1.753 -0.028 ----- RESID 80 (E): 2.447 -0.294 -0.326 0.871 -0.512 ----- RESID 81 (G): 3.979 ----- -0.621 -0.015 ----- ----- RESID 82 (R): 1.516 0.011 -1.201 -0.171 -1.742 ----- RESID 83 (Y): -3.952 0.535 1.563 -0.625 0.171 ----- RESID 84 (V): -3.475 0.285 -0.202 -0.807 0.477 ----- RESID 85 (N): -1.623 0.018 1.498 0.983 1.991 ----- RESID 86 (M): -3.881 -0.206 -1.203 1.614 2.929 ----- RESID 87 (L): 3.982 0.656 1.198 0.927 1.197 ----- RESID 88 (V): -0.943 0.683 -0.921 -0.892 0.106 ----- RESID 89 (T): -7.726 -0.509 -0.728 -1.510 -1.515 ----- RESID 90 (P): ----- -0.152 0.721 1.084 -0.628 ----- RESID 91 (K): 0.657 -0.243 -0.083 0.448 0.275 ----- RESID 92 (K): 0.001 0.307 0.755 -1.399 0.997 ----- RESID 93 (A): 1.424 -0.101 0.645 -0.317 0.179 ----- RESID 94 (E): 3.758 0.009 0.746 -0.671 2.050 ----- RESID 95 (G): 1.765 ----- 0.408 0.302 ----- ----- DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 83 Average Difference: 0.497 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 91 Average Difference: -0.065 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 88 Average Difference: 0.064 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 0.943 ppm Count: 91 Average Difference: 0.198 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 86 Average Difference: -0.068 +/- 1.180 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 123.582 -0.293 RESID 5 (V): HA 4.019 4.019 4.423 -0.404 RESID 5 (V): C 175.799 175.799 175.170 0.629 RESID 5 (V): CA 62.120 62.120 61.749 0.371 RESID 5 (V): CB 32.757 32.757 33.890 -1.133 RESID 6 (I): N 126.794 126.794 123.577 3.217 RESID 6 (I): HA 3.967 3.967 4.332 -0.365 RESID 6 (I): C 175.103 175.103 175.328 -0.225 RESID 6 (I): CA 60.227 60.227 61.044 -0.817 RESID 6 (I): CB 38.565 38.565 38.488 0.077 RESID 7 (D): N 127.797 127.797 127.005 0.792 RESID 7 (D): HA 4.544 4.544 4.632 -0.088 RESID 7 (D): C 174.000 174.000 175.310 -1.310 RESID 7 (D): CA 53.591 53.591 53.566 0.024 RESID 7 (D): CB 42.152 42.152 41.153 1.000 RESID 8 (I): N 122.764 122.764 125.612 -2.848 RESID 8 (I): HA 4.320 4.320 4.098 0.223 RESID 8 (I): C 176.337 176.337 175.909 0.428 RESID 8 (I): CA 60.176 60.176 61.013 -0.837 RESID 8 (I): CB 39.542 39.542 38.731 0.811 RESID 9 (K): N 127.990 127.990 127.578 0.412 RESID 9 (K): HA 4.322 4.322 4.306 0.016 RESID 9 (K): C 174.759 174.759 175.305 -0.546 RESID 9 (K): CA 52.315 52.315 54.003 -1.688 RESID 9 (K): CB 32.902 32.902 32.602 0.300 RESID 10 (E): N 123.021 123.021 123.312 -0.291 RESID 10 (E): HA 5.135 5.135 4.803 0.332 RESID 10 (E): C 176.215 176.215 175.707 0.508 RESID 10 (E): CA 54.902 54.902 55.305 -0.403 RESID 10 (E): CB 32.037 32.037 30.969 1.068 RESID 11 (I): N 126.526 126.526 127.400 -0.874 RESID 11 (I): HA 4.335 4.335 4.214 0.121 RESID 11 (I): C 174.334 174.334 174.411 -0.077 RESID 11 (I): CA 60.310 60.310 60.286 0.024 RESID 11 (I): CB 39.826 39.826 39.182 0.644 RESID 12 (K): N 128.164 128.164 129.354 -1.190 RESID 12 (K): HA 5.345 5.345 5.273 0.072 RESID 12 (K): C 176.378 176.378 175.651 0.727 RESID 12 (K): CA 55.940 55.940 55.632 0.308 RESID 12 (K): CB 34.056 34.056 33.854 0.202 RESID 13 (L): N 121.881 121.881 125.687 -3.806 RESID 13 (L): HA 4.954 4.954 4.870 0.084 RESID 13 (L): C 175.137 175.137 175.680 -0.543 RESID 13 (L): CA 53.974 53.974 53.418 0.556 RESID 13 (L): CB 46.284 46.284 45.560 0.723 RESID 14 (S): N 115.759 115.759 112.358 3.401 RESID 14 (S): HA 4.889 4.889 4.908 -0.019 RESID 14 (S): C 173.993 173.993 174.308 -0.315 RESID 14 (S): CA 56.052 56.052 57.104 -1.052 RESID 14 (S): CB 64.775 64.775 66.633 -1.858 RESID 15 (V): N 120.993 120.993 119.425 1.568 RESID 15 (V): HA 3.734 3.734 3.879 -0.145 RESID 15 (V): C 176.964 176.964 177.300 -0.336 RESID 15 (V): CA 65.427 65.427 65.448 -0.021 RESID 15 (V): CB 31.785 31.785 32.020 -0.235 RESID 16 (K): N 118.897 118.897 119.464 -0.567 RESID 16 (K): HA 4.401 4.401 4.339 0.062 RESID 16 (K): C 175.489 175.489 175.363 0.126 RESID 16 (K): CA 55.155 55.155 55.983 -0.828 RESID 16 (K): CB 30.929 30.929 30.359 0.570 RESID 17 (I): N 122.247 122.247 119.670 2.577 RESID 17 (I): HA 4.185 4.185 4.351 -0.166 RESID 17 (I): C 173.426 173.426 174.592 -1.166 RESID 17 (I): CA 61.276 61.276 59.876 1.400 RESID 17 (I): CB 39.080 39.080 40.793 -1.713 RESID 18 (A): N 129.434 129.434 128.174 1.260 RESID 18 (A): HA 4.479 4.479 4.578 -0.099 RESID 18 (A): C 179.130 179.130 177.844 1.286 RESID 18 (A): CA 51.437 51.437 51.276 0.161 RESID 18 (A): CB 19.909 19.909 20.248 -0.339 RESID 19 (Q): HA 3.797 3.797 4.010 -0.213 RESID 19 (Q): CA 59.231 59.231 58.775 0.456 RESID 19 (Q): CB 28.175 28.175 28.534 -0.359 RESID 20 (N): HA 4.430 4.430 4.453 -0.023 RESID 20 (N): C 177.272 177.272 177.455 -0.183 RESID 20 (N): CA 56.184 56.184 56.461 -0.277 RESID 20 (N): CB 37.453 37.453 37.873 -0.420 RESID 21 (D): N 119.132 119.132 120.304 -1.172 RESID 21 (D): HA 4.798 4.798 4.511 0.287 RESID 21 (D): C 178.707 178.707 178.633 0.074 RESID 21 (D): CA 56.886 56.886 57.071 -0.185 RESID 21 (D): CB 40.665 40.665 40.863 -0.198 RESID 22 (I): N 122.030 122.030 119.915 2.115 RESID 22 (I): HA 3.418 3.418 3.631 -0.213 RESID 22 (I): C 177.454 177.454 177.986 -0.532 RESID 22 (I): CA 66.726 66.726 65.474 1.252 RESID 22 (I): CB 37.566 37.566 37.708 -0.142 RESID 23 (N): N 116.728 116.728 118.838 -2.110 RESID 23 (N): HA 4.213 4.213 4.504 -0.291 RESID 23 (N): C 178.260 178.260 177.959 0.301 RESID 23 (N): CA 56.274 56.274 56.096 0.177 RESID 23 (N): CB 37.208 37.208 38.288 -1.080 RESID 24 (Y): N 119.864 119.864 122.095 -2.231 RESID 24 (Y): HA 4.293 4.293 4.237 0.056 RESID 24 (Y): C 177.719 177.719 177.448 0.271 RESID 24 (Y): CA 61.048 61.048 62.056 -1.008 RESID 24 (Y): CB 38.283 38.283 38.788 -0.505 RESID 25 (K): N 119.730 119.730 118.201 1.529 RESID 25 (K): HA 4.111 4.111 4.077 0.034 RESID 25 (K): C 179.152 179.152 179.250 -0.098 RESID 25 (K): CA 59.162 59.162 58.763 0.399 RESID 25 (K): CB 32.294 32.294 32.207 0.087 RESID 26 (V): N 119.387 119.387 116.545 2.842 RESID 26 (V): HA 3.620 3.620 3.996 -0.376 RESID 26 (V): C 177.017 177.017 177.620 -0.603 RESID 26 (V): CA 67.661 67.661 65.998 1.663 RESID 26 (V): CB 31.550 31.550 30.589 0.961 RESID 27 (K): N 120.420 120.420 121.464 -1.044 RESID 27 (K): HA 3.946 3.946 3.869 0.077 RESID 27 (K): C 179.458 179.458 178.810 0.648 RESID 27 (K): CA 59.878 59.878 59.742 0.136 RESID 27 (K): CB 31.848 31.848 32.234 -0.386 RESID 28 (H): N 118.160 118.160 117.953 0.207 RESID 28 (H): HA 4.187 4.187 4.755 -0.568 RESID 28 (H): C 177.085 177.085 177.545 -0.460 RESID 28 (H): CA 57.885 57.885 59.390 -1.505 RESID 28 (H): CB 29.756 29.756 29.852 -0.096 RESID 29 (A): N 120.579 120.579 122.591 -2.012 RESID 29 (A): HA 3.998 3.998 4.289 -0.291 RESID 29 (A): C 179.299 179.299 179.666 -0.367 RESID 29 (A): CA 55.567 55.567 55.244 0.323 RESID 29 (A): CB 19.449 19.449 18.398 1.051 RESID 30 (L): N 117.262 117.262 117.655 -0.393 RESID 30 (L): HA 4.075 4.075 3.901 0.174 RESID 30 (L): C 180.017 180.017 179.005 1.012 RESID 30 (L): CA 58.232 58.232 58.051 0.181 RESID 30 (L): CB 41.326 41.326 41.511 -0.185 RESID 31 (E): N 120.625 120.625 119.740 0.885 RESID 31 (E): HA 4.068 4.068 4.191 -0.123 RESID 31 (E): C 179.572 179.572 179.447 0.125 RESID 31 (E): CA 59.275 59.275 59.076 0.199 RESID 31 (E): CB 28.975 28.975 29.143 -0.168 RESID 32 (F): N 118.245 118.245 118.234 0.011 RESID 32 (F): HA 4.526 4.526 4.260 0.266 RESID 32 (F): C 179.123 179.123 177.764 1.359 RESID 32 (F): CA 58.697 58.697 61.755 -3.058 RESID 32 (F): CB 37.252 37.252 38.783 -1.531 RESID 33 (L): N 121.684 121.684 120.753 0.931 RESID 33 (L): HA 4.591 4.591 4.253 0.338 RESID 33 (L): C 181.655 181.655 180.038 1.617 RESID 33 (L): CA 58.172 58.172 57.565 0.607 RESID 33 (L): CB 41.692 41.692 41.560 0.132 RESID 34 (E): N 122.046 122.046 119.175 2.871 RESID 34 (E): HA 4.152 4.152 4.029 0.123 RESID 34 (E): C 178.237 178.237 178.055 0.182 RESID 34 (E): CA 59.146 59.146 58.932 0.214 RESID 34 (E): CB 29.234 29.234 29.357 -0.123 RESID 35 (Q): N 115.697 115.697 115.829 -0.132 RESID 35 (Q): HA 4.387 4.387 4.303 0.084 RESID 35 (Q): C 176.456 176.456 176.379 0.077 RESID 35 (Q): CA 55.686 55.686 55.787 -0.101 RESID 35 (Q): CB 29.196 29.196 28.962 0.234 RESID 36 (G): N 108.291 108.291 106.818 1.473 RESID 36 (G): C 174.673 174.673 174.643 0.030 RESID 36 (G): CA 45.527 45.527 45.227 0.300 RESID 37 (K): N 120.464 120.464 120.185 0.279 RESID 37 (K): HA 4.497 4.497 4.578 -0.081 RESID 37 (K): C 174.580 174.580 175.864 -1.284 RESID 37 (K): CA 55.089 55.089 54.808 0.281 RESID 37 (K): CB 32.745 32.745 34.205 -1.460 RESID 38 (H): N 116.878 116.878 119.625 -2.747 RESID 38 (H): HA 5.019 5.019 4.838 0.181 RESID 38 (H): C 175.268 175.268 174.733 0.535 RESID 38 (H): CA 54.150 54.150 56.633 -2.483 RESID 38 (H): CB 32.877 32.877 31.954 0.923 RESID 39 (V): N 119.782 119.782 122.868 -3.086 RESID 39 (V): HA 4.796 4.796 4.726 0.070 RESID 39 (V): C 173.320 173.320 174.101 -0.781 RESID 39 (V): CA 60.766 60.766 60.644 0.122 RESID 39 (V): CB 35.433 35.433 33.918 1.515 RESID 40 (R): N 128.358 128.358 127.056 1.302 RESID 40 (R): HA 5.115 5.115 4.638 0.477 RESID 40 (R): C 175.659 175.659 174.676 0.983 RESID 40 (R): CA 53.822 53.822 54.557 -0.735 RESID 40 (R): CB 33.007 33.007 31.931 1.076 RESID 41 (F): N 126.396 126.396 127.509 -1.113 RESID 41 (F): HA 5.178 5.178 5.330 -0.152 RESID 41 (F): C 176.107 176.107 175.228 0.879 RESID 41 (F): CA 57.696 57.696 57.655 0.041 RESID 41 (F): CB 42.046 42.046 39.975 2.071 RESID 42 (R): N 120.641 120.641 123.332 -2.691 RESID 42 (R): HA 5.539 5.539 5.423 0.116 RESID 42 (R): C 175.010 175.010 174.317 0.693 RESID 42 (R): CA 54.695 54.695 54.900 -0.205 RESID 42 (R): CB 34.374 34.374 34.478 -0.104 RESID 43 (V): N 125.565 125.565 122.524 3.041 RESID 43 (V): HA 4.665 4.665 5.298 -0.633 RESID 43 (V): C 175.325 175.325 173.692 1.633 RESID 43 (V): CA 60.816 60.816 59.861 0.955 RESID 43 (V): CB 32.983 32.983 36.239 -3.256 RESID 44 (F): N 128.291 128.291 129.724 -1.433 RESID 44 (F): HA 4.618 4.618 4.586 0.032 RESID 44 (F): C 174.477 174.477 173.794 0.683 RESID 44 (F): CA 56.148 56.148 55.656 0.492 RESID 44 (F): CB 39.941 39.941 41.603 -1.662 RESID 45 (L): N 128.360 128.360 128.080 0.280 RESID 45 (L): HA 4.391 4.391 4.502 -0.111 RESID 45 (L): C 174.342 174.342 175.568 -1.226 RESID 45 (L): CA 53.586 53.586 53.742 -0.157 RESID 45 (L): CB 41.113 41.113 42.284 -1.171 RESID 46 (K): HA 4.092 4.092 4.323 -0.231 RESID 46 (K): CA 55.079 55.079 55.585 -0.506 RESID 46 (K): CB 34.295 34.295 34.347 -0.052 RESID 47 (G): CA 46.813 46.813 46.418 0.395 RESID 48 (R): HA 4.200 4.200 4.219 -0.019 RESID 48 (R): C 178.069 178.069 178.520 -0.451 RESID 48 (R): CA 57.862 57.862 57.523 0.339 RESID 48 (R): CB 29.444 29.444 30.103 -0.659 RESID 49 (E): N 119.779 119.779 120.959 -1.180 RESID 49 (E): HA 4.053 4.053 3.979 0.074 RESID 49 (E): C 178.227 178.227 177.998 0.229 RESID 49 (E): CA 57.436 57.436 58.689 -1.253 RESID 49 (E): CB 29.745 29.745 29.337 0.409 RESID 50 (M): N 116.370 116.370 117.194 -0.824 RESID 50 (M): HA 4.024 4.024 4.123 -0.099 RESID 50 (M): C 175.912 175.912 177.306 -1.394 RESID 50 (M): CA 56.664 56.664 57.434 -0.770 RESID 50 (M): CB 32.033 32.033 32.468 -0.435 RESID 51 (A): N 118.880 118.880 119.452 -0.572 RESID 51 (A): HA 4.344 4.344 4.253 0.091 RESID 51 (A): C 177.746 177.746 177.575 0.171 RESID 51 (A): CA 52.391 52.391 53.038 -0.647 RESID 51 (A): CB 19.443 19.443 19.462 -0.019 RESID 52 (T): N 108.299 108.299 112.655 -4.356 RESID 52 (T): HA 4.869 4.869 4.613 0.256 RESID 52 (T): C 173.933 173.933 172.831 1.102 RESID 52 (T): CA 57.554 57.554 59.149 -1.595 RESID 52 (T): CB 69.479 69.479 69.753 -0.274 RESID 53 (P): HA 3.931 3.931 4.256 -0.325 RESID 53 (P): C 178.185 178.185 177.620 0.565 RESID 53 (P): CA 65.019 65.019 64.439 0.580 RESID 53 (P): CB 30.516 30.516 31.993 -1.477 RESID 54 (E): N 120.653 120.653 118.936 1.717 RESID 54 (E): HA 4.016 4.016 4.076 -0.060 RESID 54 (E): C 178.608 178.608 178.128 0.480 RESID 54 (E): CA 59.472 59.472 58.713 0.759 RESID 54 (E): CB 27.419 27.419 27.559 -0.140 RESID 55 (A): N 124.380 124.380 121.954 2.426 RESID 55 (A): HA 4.323 4.323 4.130 0.193 RESID 55 (A): C 181.502 181.502 179.759 1.743 RESID 55 (A): CA 54.780 54.780 55.035 -0.255 RESID 55 (A): CB 18.401 18.401 17.983 0.418 RESID 56 (G): N 105.673 105.673 106.892 -1.219 RESID 56 (G): C 174.278 174.278 176.243 -1.965 RESID 56 (G): CA 46.879 46.879 46.959 -0.080 RESID 57 (V): N 122.685 122.685 123.245 -0.560 RESID 57 (V): HA 3.322 3.322 3.668 -0.346 RESID 57 (V): C 177.134 177.134 177.691 -0.557 RESID 57 (V): CA 67.396 67.396 66.237 1.159 RESID 57 (V): CB 31.769 31.769 31.372 0.397 RESID 58 (A): N 119.580 119.580 122.544 -2.964 RESID 58 (A): HA 4.094 4.094 4.128 -0.034 RESID 58 (A): C 180.788 180.788 179.754 1.034 RESID 58 (A): CA 55.053 55.053 55.004 0.049 RESID 58 (A): CB 17.854 17.854 18.479 -0.625 RESID 59 (L): N 119.723 119.723 119.822 -0.099 RESID 59 (L): HA 4.258 4.258 4.059 0.199 RESID 59 (L): C 178.024 178.024 178.619 -0.595 RESID 59 (L): CA 57.710 57.710 57.876 -0.166 RESID 59 (L): CB 41.701 41.701 42.025 -0.324 RESID 60 (L): N 117.978 117.978 118.731 -0.753 RESID 60 (L): HA 3.857 3.857 3.813 0.044 RESID 60 (L): C 178.851 178.851 179.204 -0.353 RESID 60 (L): CA 57.644 57.644 58.194 -0.550 RESID 60 (L): CB 40.288 40.288 41.432 -1.144 RESID 61 (E): N 119.906 119.906 119.010 0.896 RESID 61 (E): HA 4.491 4.491 4.056 0.435 RESID 61 (E): C 179.519 179.519 178.952 0.567 RESID 61 (E): CA 58.742 58.742 59.769 -1.027 RESID 61 (E): CB 28.813 28.813 29.248 -0.435 RESID 62 (K): N 122.015 122.015 120.923 1.092 RESID 62 (K): HA 4.128 4.128 4.083 0.045 RESID 62 (K): C 179.843 179.843 179.185 0.658 RESID 62 (K): CA 59.337 59.337 59.404 -0.066 RESID 62 (K): CB 31.647 31.647 32.417 -0.770 RESID 63 (I): N 120.882 120.882 119.787 1.095 RESID 63 (I): HA 3.496 3.496 3.681 -0.185 RESID 63 (I): C 177.761 177.761 177.327 0.434 RESID 63 (I): CA 65.182 65.182 64.965 0.217 RESID 63 (I): CB 37.386 37.386 37.689 -0.303 RESID 64 (W): N 120.279 120.279 122.219 -1.940 RESID 64 (W): HA 4.484 4.484 4.106 0.378 RESID 64 (W): C 177.056 177.056 177.698 -0.642 RESID 64 (W): CA 59.094 59.094 60.352 -1.258 RESID 64 (W): CB 29.635 29.635 30.133 -0.498 RESID 65 (T): N 109.483 109.483 109.017 0.466 RESID 65 (T): HA 3.744 3.744 3.947 -0.203 RESID 65 (T): C 176.224 176.224 175.828 0.396 RESID 65 (T): CA 65.568 65.568 64.035 1.533 RESID 65 (T): CB 69.308 69.308 68.512 0.796 RESID 66 (M): N 117.791 117.791 118.576 -0.785 RESID 66 (M): HA 4.110 4.110 4.384 -0.274 RESID 66 (M): C 177.782 177.782 177.382 0.400 RESID 66 (M): CA 58.304 58.304 57.732 0.572 RESID 66 (M): CB 34.040 34.040 33.895 0.145 RESID 67 (I): N 109.871 109.871 112.587 -2.716 RESID 67 (I): HA 4.642 4.642 4.401 0.241 RESID 67 (I): C 176.713 176.713 176.389 0.324 RESID 67 (I): CA 61.174 61.174 60.942 0.232 RESID 67 (I): CB 39.813 39.813 38.831 0.982 RESID 68 (E): N 121.972 121.972 121.462 0.510 RESID 68 (E): HA 2.748 2.748 2.955 -0.207 RESID 68 (E): C 175.855 175.855 176.996 -1.141 RESID 68 (E): CA 58.291 58.291 58.553 -0.262 RESID 68 (E): CB 28.492 28.492 28.031 0.461 RESID 69 (N): N 114.338 114.338 113.985 0.353 RESID 69 (N): HA 4.580 4.580 4.445 0.135 RESID 69 (N): C 175.904 175.904 176.233 -0.329 RESID 69 (N): CA 54.597 54.597 54.987 -0.390 RESID 69 (N): CB 38.323 38.323 38.136 0.187 RESID 70 (E): N 116.936 116.936 119.041 -2.105 RESID 70 (E): HA 4.548 4.548 4.527 0.021 RESID 70 (E): C 174.941 174.941 175.155 -0.214 RESID 70 (E): CA 55.983 55.983 56.316 -0.332 RESID 70 (E): CB 31.348 31.348 31.412 -0.064 RESID 71 (A): N 122.966 122.966 121.784 1.182 RESID 71 (A): HA 5.246 5.246 4.697 0.549 RESID 71 (A): C 173.907 173.907 175.552 -1.645 RESID 71 (A): CA 50.818 50.818 50.594 0.224 RESID 71 (A): CB 24.060 24.060 21.850 2.210 RESID 72 (N): N 115.820 115.820 119.740 -3.920 RESID 72 (N): HA 5.441 5.441 5.377 0.064 RESID 72 (N): C 174.137 174.137 174.704 -0.567 RESID 72 (N): CA 51.659 51.659 52.002 -0.343 RESID 72 (N): CB 42.186 42.186 42.337 -0.152 RESID 73 (R): N 118.340 118.340 123.678 -5.338 RESID 73 (R): HA 4.778 4.778 3.878 0.900 RESID 73 (R): C 174.674 174.674 175.861 -1.187 RESID 73 (R): CA 54.869 54.869 56.958 -2.088 RESID 73 (R): CB 32.125 32.125 29.748 2.377 RESID 74 (D): N 124.007 124.007 128.019 -4.012 RESID 74 (D): HA 4.542 4.542 4.641 -0.099 RESID 74 (D): C 175.935 175.935 176.050 -0.115 RESID 74 (D): CA 55.397 55.397 56.102 -0.705 RESID 74 (D): CB 42.220 42.220 42.512 -0.292 RESID 75 (K): N 116.482 116.482 117.920 -1.438 RESID 75 (K): HA 4.445 4.445 4.493 -0.048 RESID 75 (K): C 175.135 175.135 174.700 0.435 RESID 75 (K): CA 54.785 54.785 55.221 -0.436 RESID 75 (K): CB 35.475 35.475 35.375 0.100 RESID 76 (E): N 120.126 120.126 121.979 -1.853 RESID 76 (E): HA 3.908 3.908 4.389 -0.481 RESID 76 (E): C 173.204 173.204 175.302 -2.098 RESID 76 (E): CA 55.524 55.524 54.447 1.077 RESID 76 (E): CB 27.511 27.511 29.265 -1.754 RESID 77 (P): HA 4.777 4.777 4.886 -0.109 RESID 77 (P): C 174.933 174.933 176.070 -1.137 RESID 77 (P): CA 63.422 63.422 63.029 0.393 RESID 77 (P): CB 32.391 32.391 32.110 0.281 RESID 78 (N): N 119.292 119.292 120.192 -0.900 RESID 78 (N): HA 5.093 5.093 4.866 0.227 RESID 78 (N): C 172.876 172.876 172.882 -0.006 RESID 78 (N): CA 51.928 51.928 51.962 -0.033 RESID 78 (N): CB 42.017 42.017 40.974 1.043 RESID 79 (F): N 125.023 125.023 121.073 3.950 RESID 79 (F): HA 5.423 5.423 5.390 0.033 RESID 79 (F): C 174.552 174.552 174.870 -0.318 RESID 79 (F): CA 55.210 55.210 57.115 -1.905 RESID 79 (F): CB 40.109 40.109 40.334 -0.225 RESID 80 (E): N 128.920 128.920 126.747 2.173 RESID 80 (E): HA 4.208 4.208 4.456 -0.248 RESID 80 (E): C 175.538 175.538 176.194 -0.656 RESID 80 (E): CA 55.724 55.724 55.471 0.253 RESID 80 (E): CB 32.135 32.135 32.612 -0.477 RESID 81 (G): N 116.695 116.695 113.825 2.870 RESID 81 (G): C 173.950 173.950 174.254 -0.304 RESID 81 (G): CA 46.967 46.967 45.891 1.076 RESID 82 (R): N 124.481 124.481 110.949 13.532 RESID 82 (R): HA 4.539 4.539 3.469 1.070 RESID 82 (R): C 173.437 173.437 173.741 -0.304 RESID 82 (R): CA 55.156 55.156 57.503 -2.347 RESID 82 (R): CB 30.255 30.255 28.982 1.274 RESID 83 (Y): N 114.539 114.539 115.911 -1.372 RESID 83 (Y): HA 5.948 5.948 5.321 0.627 RESID 83 (Y): C 175.909 175.909 175.089 0.820 RESID 83 (Y): CA 56.057 56.057 56.638 -0.581 RESID 83 (Y): CB 42.999 42.999 42.019 0.980 RESID 84 (V): N 118.812 118.812 123.687 -4.875 RESID 84 (V): HA 4.867 4.867 5.036 -0.169 RESID 84 (V): C 174.982 174.982 175.433 -0.451 RESID 84 (V): CA 61.235 61.235 61.909 -0.674 RESID 84 (V): CB 32.491 32.491 31.951 0.540 RESID 85 (N): N 124.630 124.630 126.775 -2.145 RESID 85 (N): HA 6.004 6.004 5.867 0.137 RESID 85 (N): C 175.392 175.392 173.746 1.646 RESID 85 (N): CA 52.596 52.596 51.892 0.703 RESID 85 (N): CB 44.206 44.206 42.312 1.895 RESID 86 (M): N 118.969 118.969 121.287 -2.318 RESID 86 (M): HA 4.640 4.640 4.856 -0.216 RESID 86 (M): C 172.378 172.378 173.131 -0.753 RESID 86 (M): CA 56.158 56.158 54.424 1.734 RESID 86 (M): CB 39.138 39.138 36.873 2.265 RESID 87 (L): N 131.886 131.886 127.651 4.235 RESID 87 (L): HA 5.381 5.381 4.967 0.414 RESID 87 (L): C 176.003 176.003 174.771 1.232 RESID 87 (L): CA 54.130 54.130 52.933 1.197 RESID 87 (L): CB 44.473 44.473 44.632 -0.159 RESID 88 (V): N 121.165 121.165 121.134 0.031 RESID 88 (V): HA 5.510 5.510 5.032 0.478 RESID 88 (V): C 173.666 173.666 174.921 -1.255 RESID 88 (V): CA 58.600 58.600 60.155 -1.555 RESID 88 (V): CB 34.793 34.793 34.327 0.466 RESID 89 (T): N 111.786 111.786 121.435 -9.649 RESID 89 (T): HA 4.720 4.720 4.663 0.057 RESID 89 (T): C 171.898 171.898 172.653 -0.755 RESID 89 (T): CA 57.985 57.985 59.720 -1.735 RESID 89 (T): CB 69.113 69.113 70.031 -0.918 RESID 90 (P): HA 4.583 4.583 4.450 0.133 RESID 90 (P): C 177.403 177.403 176.856 0.547 RESID 90 (P): CA 63.531 63.531 62.556 0.975 RESID 90 (P): CB 32.043 32.043 32.306 -0.263 RESID 91 (K): N 123.696 123.696 123.171 0.525 RESID 91 (K): HA 4.111 4.111 4.136 -0.025 RESID 91 (K): C 176.568 176.568 176.058 0.510 RESID 91 (K): CA 57.208 57.208 57.348 -0.140 RESID 91 (K): CB 33.183 33.183 31.273 1.910 RESID 92 (K): N 122.054 122.054 124.126 -2.072 RESID 92 (K): HA 4.316 4.316 4.417 -0.101 RESID 92 (K): C 175.956 175.956 175.514 0.442 RESID 92 (K): CA 55.942 55.942 55.487 0.455 RESID 92 (K): CB 33.000 33.000 35.069 -2.069 RESID 93 (A): N 126.278 126.278 128.430 -2.152 RESID 93 (A): HA 4.341 4.341 4.727 -0.386 RESID 93 (A): C 177.592 177.592 176.500 1.092 RESID 93 (A): CA 52.279 52.279 52.093 0.186 RESID 93 (A): CB 19.332 19.332 19.036 0.296 RESID 94 (E): N 120.522 120.522 122.074 -1.552 RESID 94 (E): HA 4.284 4.284 4.471 -0.187 RESID 94 (E): C 177.041 177.041 175.269 1.772 RESID 94 (E): CA 56.606 56.606 56.136 0.470 RESID 94 (E): CB 30.353 30.353 31.283 -0.930 RESID 95 (G): N 109.755 109.755 111.329 -1.574 RESID 95 (G): C 173.939 173.939 172.854 1.085 RESID 95 (G): CA 45.168 45.168 44.530 0.638 N HA C CA CB H RESID 6 (I): 3.217 -0.365 -0.225 -0.817 0.077 ----- RESID 7 (D): 0.792 -0.088 -1.310 0.024 1.000 ----- RESID 8 (I): -2.848 0.223 0.428 -0.837 0.811 ----- RESID 9 (K): 0.412 0.016 -0.546 -1.688 0.300 ----- RESID 10 (E): -0.291 0.332 0.508 -0.403 1.068 ----- RESID 11 (I): -0.874 0.121 -0.077 0.024 0.644 ----- RESID 12 (K): -1.190 0.072 0.727 0.308 0.202 ----- RESID 13 (L): -3.806 0.084 -0.543 0.556 0.723 ----- RESID 14 (S): 3.401 -0.019 -0.315 -1.052 -1.858 ----- RESID 15 (V): 1.568 -0.145 -0.336 -0.021 -0.235 ----- RESID 16 (K): -0.567 0.062 0.126 -0.828 0.570 ----- RESID 17 (I): 2.577 -0.166 -1.166 1.400 -1.713 ----- RESID 18 (A): 1.260 -0.099 1.286 0.161 -0.339 ----- RESID 19 (Q): ----- -0.213 ----- 0.456 -0.359 ----- RESID 20 (N): ----- -0.023 -0.183 -0.277 -0.420 ----- RESID 21 (D): -1.172 0.287 0.074 -0.185 -0.198 ----- RESID 22 (I): 2.115 -0.213 -0.532 1.252 -0.142 ----- RESID 23 (N): -2.110 -0.291 0.301 0.177 -1.080 ----- RESID 24 (Y): -2.231 0.056 0.271 -1.008 -0.505 ----- RESID 25 (K): 1.529 0.034 -0.098 0.399 0.087 ----- RESID 26 (V): 2.842 -0.376 -0.603 1.663 0.961 ----- RESID 27 (K): -1.044 0.077 0.648 0.136 -0.386 ----- RESID 28 (H): 0.207 -0.568 -0.460 -1.505 -0.096 ----- RESID 29 (A): -2.012 -0.291 -0.367 0.323 1.051 ----- RESID 30 (L): -0.393 0.174 1.012 0.181 -0.185 ----- RESID 31 (E): 0.885 -0.123 0.125 0.199 -0.168 ----- RESID 32 (F): 0.011 0.266 1.359 -3.058 -1.531 ----- RESID 33 (L): 0.931 0.338 1.617 0.607 0.132 ----- RESID 34 (E): 2.871 0.123 0.182 0.214 -0.123 ----- RESID 35 (Q): -0.132 0.084 0.077 -0.101 0.234 ----- RESID 36 (G): 1.473 ----- 0.030 0.300 ----- ----- RESID 37 (K): 0.279 -0.081 -1.284 0.281 -1.460 ----- RESID 38 (H): -2.747 0.181 0.535 -2.483 0.923 ----- RESID 39 (V): -3.086 0.070 -0.781 0.122 1.515 ----- RESID 40 (R): 1.302 0.477 0.983 -0.735 1.076 ----- RESID 41 (F): -1.113 -0.152 0.879 0.041 2.071 ----- RESID 42 (R): -2.691 0.116 0.693 -0.205 -0.104 ----- RESID 43 (V): 3.041 -0.633 1.633 0.955 -3.256 ----- RESID 44 (F): -1.433 0.032 0.683 0.492 -1.662 ----- RESID 45 (L): 0.280 -0.111 -1.226 -0.157 -1.171 ----- RESID 46 (K): ----- -0.231 ----- -0.506 -0.052 ----- RESID 47 (G): ----- ----- ----- 0.395 ----- ----- RESID 48 (R): ----- -0.019 -0.451 0.339 -0.659 ----- RESID 49 (E): -1.180 0.074 0.229 -1.253 0.409 ----- RESID 50 (M): -0.824 -0.099 -1.394 -0.770 -0.435 ----- RESID 51 (A): -0.572 0.091 0.171 -0.647 -0.019 ----- RESID 52 (T): -4.356 0.256 1.102 -1.595 -0.274 ----- RESID 53 (P): ----- -0.325 0.565 0.580 -1.477 ----- RESID 54 (E): 1.717 -0.060 0.480 0.759 -0.140 ----- RESID 55 (A): 2.426 0.193 1.743 -0.255 0.418 ----- RESID 56 (G): -1.219 ----- -1.965 -0.080 ----- ----- RESID 57 (V): -0.560 -0.346 -0.557 1.159 0.397 ----- RESID 58 (A): -2.964 -0.034 1.034 0.049 -0.625 ----- RESID 59 (L): -0.099 0.199 -0.595 -0.166 -0.324 ----- RESID 60 (L): -0.753 0.044 -0.353 -0.550 -1.144 ----- RESID 61 (E): 0.896 0.435 0.567 -1.027 -0.435 ----- RESID 62 (K): 1.092 0.045 0.658 -0.066 -0.770 ----- RESID 63 (I): 1.095 -0.185 0.434 0.217 -0.303 ----- RESID 64 (W): -1.940 0.378 -0.642 -1.258 -0.498 ----- RESID 65 (T): 0.466 -0.203 0.396 1.533 0.796 ----- RESID 66 (M): -0.785 -0.274 0.400 0.572 0.145 ----- RESID 67 (I): -2.716 0.241 0.324 0.232 0.982 ----- RESID 68 (E): 0.510 -0.207 -1.141 -0.262 0.461 ----- RESID 69 (N): 0.353 0.135 -0.329 -0.390 0.187 ----- RESID 70 (E): -2.105 0.021 -0.214 -0.332 -0.064 ----- RESID 71 (A): 1.182 0.549 -1.645 0.224 2.210 ----- RESID 72 (N): -3.920 0.064 -0.567 -0.343 -0.152 ----- RESID 73 (R): -5.338 0.900 -1.187 -2.088 2.377 ----- RESID 74 (D): -4.012 -0.099 -0.115 -0.705 -0.292 ----- RESID 75 (K): -1.438 -0.048 0.435 -0.436 0.100 ----- RESID 76 (E): -1.853 -0.481 -2.098 1.077 -1.754 ----- RESID 77 (P): ----- -0.109 -1.137 0.393 0.281 ----- RESID 78 (N): -0.900 0.227 -0.006 -0.033 1.043 ----- RESID 79 (F): 3.950 0.033 -0.318 -1.905 -0.225 ----- RESID 80 (E): 2.173 -0.248 -0.656 0.253 -0.477 ----- RESID 81 (G): 2.870 ----- -0.304 1.076 ----- ----- RESID 82 (R): 13.532 1.070 -0.304 -2.347 1.274 ----- RESID 83 (Y): -1.372 0.627 0.820 -0.581 0.980 ----- RESID 84 (V): -4.875 -0.169 -0.451 -0.674 0.540 ----- RESID 85 (N): -2.145 0.137 1.646 0.703 1.895 ----- RESID 86 (M): -2.318 -0.216 -0.753 1.734 2.265 ----- RESID 87 (L): 4.235 0.414 1.232 1.197 -0.159 ----- RESID 88 (V): 0.031 0.478 -1.255 -1.555 0.466 ----- RESID 89 (T): -9.649 0.057 -0.755 -1.735 -0.918 ----- RESID 90 (P): ----- 0.133 0.547 0.975 -0.263 ----- RESID 91 (K): 0.525 -0.025 0.510 -0.140 1.910 ----- RESID 92 (K): -2.072 -0.101 0.442 0.455 -2.069 ----- RESID 93 (A): -2.152 -0.386 1.092 0.186 0.296 ----- RESID 94 (E): -1.552 -0.187 1.772 0.470 -0.930 ----- RESID 95 (G): -1.574 ----- 1.085 0.638 ----- ----- DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 83 Average Difference: 0.328 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 91 Average Difference: -0.039 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 88 Average Difference: -0.037 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 0.931 ppm Count: 91 Average Difference: 0.123 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 86 Average Difference: -0.003 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 121.186 2.103 RESID 5 (V): HA 4.019 4.019 3.978 0.041 RESID 5 (V): C 175.799 175.799 176.484 -0.685 RESID 5 (V): CA 62.120 62.120 64.025 -1.905 RESID 5 (V): CB 32.757 32.757 32.026 0.731 RESID 6 (I): N 126.794 126.794 121.552 5.242 RESID 6 (I): HA 3.967 3.967 4.150 -0.183 RESID 6 (I): C 175.103 175.103 174.660 0.443 RESID 6 (I): CA 60.227 60.227 60.425 -0.198 RESID 6 (I): CB 38.565 38.565 38.820 -0.255 RESID 7 (D): N 127.797 127.797 128.104 -0.307 RESID 7 (D): HA 4.544 4.544 4.613 -0.069 RESID 7 (D): C 174.000 174.000 174.971 -0.971 RESID 7 (D): CA 53.591 53.591 54.562 -0.972 RESID 7 (D): CB 42.152 42.152 41.275 0.877 RESID 8 (I): N 122.764 122.764 124.882 -2.118 RESID 8 (I): HA 4.320 4.320 4.033 0.287 RESID 8 (I): C 176.337 176.337 175.175 1.162 RESID 8 (I): CA 60.176 60.176 60.591 -0.415 RESID 8 (I): CB 39.542 39.542 38.832 0.710 RESID 9 (K): N 127.990 127.990 127.972 0.018 RESID 9 (K): HA 4.322 4.322 4.251 0.071 RESID 9 (K): C 174.759 174.759 175.320 -0.561 RESID 9 (K): CA 52.315 52.315 54.790 -2.475 RESID 9 (K): CB 32.902 32.902 32.841 0.061 RESID 10 (E): N 123.021 123.021 121.807 1.214 RESID 10 (E): HA 5.135 5.135 4.785 0.350 RESID 10 (E): C 176.215 176.215 175.476 0.739 RESID 10 (E): CA 54.902 54.902 54.647 0.255 RESID 10 (E): CB 32.037 32.037 31.332 0.704 RESID 11 (I): N 126.526 126.526 126.268 0.258 RESID 11 (I): HA 4.335 4.335 4.234 0.101 RESID 11 (I): C 174.334 174.334 175.308 -0.974 RESID 11 (I): CA 60.310 60.310 59.156 1.154 RESID 11 (I): CB 39.826 39.826 37.632 2.194 RESID 12 (K): N 128.164 128.164 128.173 -0.009 RESID 12 (K): HA 5.345 5.345 5.337 0.008 RESID 12 (K): C 176.378 176.378 175.913 0.465 RESID 12 (K): CA 55.940 55.940 56.315 -0.375 RESID 12 (K): CB 34.056 34.056 33.606 0.450 RESID 13 (L): N 121.881 121.881 124.714 -2.833 RESID 13 (L): HA 4.954 4.954 4.814 0.140 RESID 13 (L): C 175.137 175.137 174.740 0.397 RESID 13 (L): CA 53.974 53.974 53.822 0.152 RESID 13 (L): CB 46.284 46.284 46.842 -0.558 RESID 14 (S): N 115.759 115.759 113.154 2.605 RESID 14 (S): HA 4.889 4.889 5.412 -0.523 RESID 14 (S): C 173.993 173.993 174.749 -0.756 RESID 14 (S): CA 56.052 56.052 56.801 -0.749 RESID 14 (S): CB 64.775 64.775 66.202 -1.427 RESID 15 (V): N 120.993 120.993 121.895 -0.902 RESID 15 (V): HA 3.734 3.734 3.770 -0.036 RESID 15 (V): C 176.964 176.964 176.772 0.192 RESID 15 (V): CA 65.427 65.427 66.207 -0.780 RESID 15 (V): CB 31.785 31.785 31.967 -0.182 RESID 16 (K): N 118.897 118.897 118.988 -0.091 RESID 16 (K): HA 4.401 4.401 4.290 0.111 RESID 16 (K): C 175.489 175.489 175.472 0.017 RESID 16 (K): CA 55.155 55.155 55.647 -0.492 RESID 16 (K): CB 30.929 30.929 29.888 1.041 RESID 17 (I): N 122.247 122.247 120.241 2.006 RESID 17 (I): HA 4.185 4.185 4.296 -0.111 RESID 17 (I): C 173.426 173.426 174.836 -1.410 RESID 17 (I): CA 61.276 61.276 60.183 1.093 RESID 17 (I): CB 39.080 39.080 40.224 -1.145 RESID 18 (A): N 129.434 129.434 127.925 1.509 RESID 18 (A): HA 4.479 4.479 4.630 -0.151 RESID 18 (A): C 179.130 179.130 177.708 1.422 RESID 18 (A): CA 51.437 51.437 50.986 0.451 RESID 18 (A): CB 19.909 19.909 20.468 -0.559 RESID 19 (Q): HA 3.797 3.797 4.014 -0.217 RESID 19 (Q): CA 59.231 59.231 58.839 0.392 RESID 19 (Q): CB 28.175 28.175 28.507 -0.332 RESID 20 (N): HA 4.430 4.430 4.487 -0.057 RESID 20 (N): C 177.272 177.272 177.511 -0.239 RESID 20 (N): CA 56.184 56.184 56.151 0.033 RESID 20 (N): CB 37.453 37.453 37.613 -0.160 RESID 21 (D): N 119.132 119.132 120.269 -1.137 RESID 21 (D): HA 4.798 4.798 4.496 0.302 RESID 21 (D): C 178.707 178.707 178.749 -0.042 RESID 21 (D): CA 56.886 56.886 57.098 -0.212 RESID 21 (D): CB 40.665 40.665 40.818 -0.153 RESID 22 (I): N 122.030 122.030 120.639 1.391 RESID 22 (I): HA 3.418 3.418 3.670 -0.252 RESID 22 (I): C 177.454 177.454 177.964 -0.510 RESID 22 (I): CA 66.726 66.726 65.265 1.461 RESID 22 (I): CB 37.566 37.566 37.767 -0.202 RESID 23 (N): N 116.728 116.728 118.613 -1.885 RESID 23 (N): HA 4.213 4.213 4.422 -0.209 RESID 23 (N): C 178.260 178.260 177.841 0.419 RESID 23 (N): CA 56.274 56.274 57.016 -0.742 RESID 23 (N): CB 37.208 37.208 38.538 -1.330 RESID 24 (Y): N 119.864 119.864 122.145 -2.281 RESID 24 (Y): HA 4.293 4.293 4.179 0.114 RESID 24 (Y): C 177.719 177.719 177.543 0.176 RESID 24 (Y): CA 61.048 61.048 62.228 -1.181 RESID 24 (Y): CB 38.283 38.283 38.642 -0.358 RESID 25 (K): N 119.730 119.730 119.096 0.634 RESID 25 (K): HA 4.111 4.111 4.085 0.026 RESID 25 (K): C 179.152 179.152 179.304 -0.152 RESID 25 (K): CA 59.162 59.162 58.870 0.292 RESID 25 (K): CB 32.294 32.294 32.366 -0.072 RESID 26 (V): N 119.387 119.387 116.540 2.847 RESID 26 (V): HA 3.620 3.620 3.868 -0.248 RESID 26 (V): C 177.017 177.017 177.579 -0.562 RESID 26 (V): CA 67.661 67.661 66.368 1.293 RESID 26 (V): CB 31.550 31.550 31.331 0.219 RESID 27 (K): N 120.420 120.420 120.186 0.234 RESID 27 (K): HA 3.946 3.946 3.851 0.095 RESID 27 (K): C 179.458 179.458 178.387 1.071 RESID 27 (K): CA 59.878 59.878 60.118 -0.240 RESID 27 (K): CB 31.848 31.848 32.217 -0.369 RESID 28 (H): N 118.160 118.160 118.751 -0.591 RESID 28 (H): HA 4.187 4.187 4.444 -0.257 RESID 28 (H): C 177.085 177.085 177.193 -0.108 RESID 28 (H): CA 57.885 57.885 58.567 -0.682 RESID 28 (H): CB 29.756 29.756 30.327 -0.571 RESID 29 (A): N 120.579 120.579 121.936 -1.357 RESID 29 (A): HA 3.998 3.998 4.219 -0.221 RESID 29 (A): C 179.299 179.299 179.755 -0.456 RESID 29 (A): CA 55.567 55.567 55.056 0.512 RESID 29 (A): CB 19.449 19.449 18.428 1.021 RESID 30 (L): N 117.262 117.262 117.828 -0.566 RESID 30 (L): HA 4.075 4.075 3.920 0.155 RESID 30 (L): C 180.017 180.017 179.003 1.014 RESID 30 (L): CA 58.232 58.232 58.036 0.195 RESID 30 (L): CB 41.326 41.326 41.584 -0.258 RESID 31 (E): N 120.625 120.625 119.327 1.298 RESID 31 (E): HA 4.068 4.068 4.224 -0.156 RESID 31 (E): C 179.572 179.572 179.208 0.364 RESID 31 (E): CA 59.275 59.275 59.089 0.186 RESID 31 (E): CB 28.975 28.975 29.136 -0.161 RESID 32 (F): N 118.245 118.245 117.691 0.554 RESID 32 (F): HA 4.526 4.526 4.179 0.347 RESID 32 (F): C 179.123 179.123 177.470 1.653 RESID 32 (F): CA 58.697 58.697 61.251 -2.554 RESID 32 (F): CB 37.252 37.252 38.523 -1.271 RESID 33 (L): N 121.684 121.684 120.319 1.365 RESID 33 (L): HA 4.591 4.591 4.334 0.257 RESID 33 (L): C 181.655 181.655 180.008 1.647 RESID 33 (L): CA 58.172 58.172 57.469 0.703 RESID 33 (L): CB 41.692 41.692 41.640 0.052 RESID 34 (E): N 122.046 122.046 117.881 4.165 RESID 34 (E): HA 4.152 4.152 4.085 0.067 RESID 34 (E): C 178.237 178.237 177.886 0.351 RESID 34 (E): CA 59.146 59.146 58.588 0.558 RESID 34 (E): CB 29.234 29.234 29.311 -0.077 RESID 35 (Q): N 115.697 115.697 115.859 -0.162 RESID 35 (Q): HA 4.387 4.387 4.359 0.028 RESID 35 (Q): C 176.456 176.456 176.929 -0.473 RESID 35 (Q): CA 55.686 55.686 55.058 0.628 RESID 35 (Q): CB 29.196 29.196 29.035 0.161 RESID 36 (G): N 108.291 108.291 107.748 0.543 RESID 36 (G): C 174.673 174.673 174.200 0.473 RESID 36 (G): CA 45.527 45.527 45.495 0.032 RESID 37 (K): N 120.464 120.464 119.135 1.329 RESID 37 (K): HA 4.497 4.497 4.766 -0.269 RESID 37 (K): C 174.580 174.580 175.856 -1.276 RESID 37 (K): CA 55.089 55.089 54.598 0.491 RESID 37 (K): CB 32.745 32.745 35.061 -2.316 RESID 38 (H): N 116.878 116.878 116.684 0.194 RESID 38 (H): HA 5.019 5.019 4.911 0.108 RESID 38 (H): C 175.268 175.268 174.130 1.138 RESID 38 (H): CA 54.150 54.150 54.789 -0.639 RESID 38 (H): CB 32.877 32.877 33.323 -0.446 RESID 39 (V): N 119.782 119.782 118.885 0.897 RESID 39 (V): HA 4.796 4.796 4.399 0.397 RESID 39 (V): C 173.320 173.320 174.318 -0.998 RESID 39 (V): CA 60.766 60.766 60.396 0.370 RESID 39 (V): CB 35.433 35.433 34.063 1.370 RESID 40 (R): N 128.358 128.358 127.295 1.063 RESID 40 (R): HA 5.115 5.115 4.551 0.564 RESID 40 (R): C 175.659 175.659 174.871 0.788 RESID 40 (R): CA 53.822 53.822 54.643 -0.821 RESID 40 (R): CB 33.007 33.007 31.121 1.886 RESID 41 (F): N 126.396 126.396 127.486 -1.090 RESID 41 (F): HA 5.178 5.178 5.002 0.176 RESID 41 (F): C 176.107 176.107 175.273 0.834 RESID 41 (F): CA 57.696 57.696 58.073 -0.377 RESID 41 (F): CB 42.046 42.046 39.659 2.387 RESID 42 (R): N 120.641 120.641 125.436 -4.795 RESID 42 (R): HA 5.539 5.539 5.287 0.252 RESID 42 (R): C 175.010 175.010 174.782 0.228 RESID 42 (R): CA 54.695 54.695 55.068 -0.373 RESID 42 (R): CB 34.374 34.374 32.490 1.884 RESID 43 (V): N 125.565 125.565 125.254 0.311 RESID 43 (V): HA 4.665 4.665 4.997 -0.332 RESID 43 (V): C 175.325 175.325 173.871 1.454 RESID 43 (V): CA 60.816 60.816 60.493 0.323 RESID 43 (V): CB 32.983 32.983 35.066 -2.083 RESID 44 (F): N 128.291 128.291 130.162 -1.871 RESID 44 (F): HA 4.618 4.618 4.960 -0.342 RESID 44 (F): C 174.477 174.477 174.870 -0.393 RESID 44 (F): CA 56.148 56.148 55.322 0.826 RESID 44 (F): CB 39.941 39.941 41.559 -1.617 RESID 45 (L): N 128.360 128.360 129.575 -1.215 RESID 45 (L): HA 4.391 4.391 4.189 0.202 RESID 45 (L): C 174.342 174.342 175.438 -1.096 RESID 45 (L): CA 53.586 53.586 53.933 -0.347 RESID 45 (L): CB 41.113 41.113 40.278 0.835 RESID 46 (K): HA 4.092 4.092 4.295 -0.203 RESID 46 (K): CA 55.079 55.079 56.893 -1.814 RESID 46 (K): CB 34.295 34.295 33.099 1.196 RESID 47 (G): CA 46.813 46.813 45.022 1.791 RESID 48 (R): HA 4.200 4.200 4.472 -0.272 RESID 48 (R): C 178.069 178.069 177.350 0.719 RESID 48 (R): CA 57.862 57.862 56.276 1.586 RESID 48 (R): CB 29.444 29.444 30.548 -1.104 RESID 49 (E): N 119.779 119.779 119.969 -0.190 RESID 49 (E): HA 4.053 4.053 4.134 -0.081 RESID 49 (E): C 178.227 178.227 177.504 0.723 RESID 49 (E): CA 57.436 57.436 57.871 -0.435 RESID 49 (E): CB 29.745 29.745 28.748 0.997 RESID 50 (M): N 116.370 116.370 118.157 -1.787 RESID 50 (M): HA 4.024 4.024 4.058 -0.034 RESID 50 (M): C 175.912 175.912 176.448 -0.536 RESID 50 (M): CA 56.664 56.664 57.532 -0.868 RESID 50 (M): CB 32.033 32.033 32.277 -0.244 RESID 51 (A): N 118.880 118.880 119.330 -0.450 RESID 51 (A): HA 4.344 4.344 4.259 0.085 RESID 51 (A): C 177.746 177.746 177.716 0.030 RESID 51 (A): CA 52.391 52.391 52.896 -0.505 RESID 51 (A): CB 19.443 19.443 19.375 0.068 RESID 52 (T): N 108.299 108.299 111.647 -3.348 RESID 52 (T): HA 4.869 4.869 4.624 0.245 RESID 52 (T): C 173.933 173.933 172.801 1.132 RESID 52 (T): CA 57.554 57.554 58.725 -1.171 RESID 52 (T): CB 69.479 69.479 69.980 -0.501 RESID 53 (P): HA 3.931 3.931 4.093 -0.162 RESID 53 (P): C 178.185 178.185 178.228 -0.043 RESID 53 (P): CA 65.019 65.019 64.157 0.862 RESID 53 (P): CB 30.516 30.516 31.343 -0.827 RESID 54 (E): N 120.653 120.653 118.879 1.774 RESID 54 (E): HA 4.016 4.016 4.059 -0.043 RESID 54 (E): C 178.608 178.608 177.846 0.762 RESID 54 (E): CA 59.472 59.472 58.933 0.539 RESID 54 (E): CB 27.419 27.419 29.177 -1.758 RESID 55 (A): N 124.380 124.380 121.155 3.225 RESID 55 (A): HA 4.323 4.323 4.078 0.245 RESID 55 (A): C 181.502 181.502 179.720 1.782 RESID 55 (A): CA 54.780 54.780 55.243 -0.463 RESID 55 (A): CB 18.401 18.401 17.966 0.435 RESID 56 (G): N 105.673 105.673 106.763 -1.090 RESID 56 (G): C 174.278 174.278 176.253 -1.975 RESID 56 (G): CA 46.879 46.879 46.938 -0.059 RESID 57 (V): N 122.685 122.685 123.036 -0.351 RESID 57 (V): HA 3.322 3.322 3.581 -0.259 RESID 57 (V): C 177.134 177.134 177.697 -0.563 RESID 57 (V): CA 67.396 67.396 66.479 0.917 RESID 57 (V): CB 31.769 31.769 31.608 0.161 RESID 58 (A): N 119.580 119.580 122.491 -2.911 RESID 58 (A): HA 4.094 4.094 4.057 0.037 RESID 58 (A): C 180.788 180.788 179.579 1.209 RESID 58 (A): CA 55.053 55.053 55.341 -0.288 RESID 58 (A): CB 17.854 17.854 18.276 -0.422 RESID 59 (L): N 119.723 119.723 120.456 -0.733 RESID 59 (L): HA 4.258 4.258 4.023 0.235 RESID 59 (L): C 178.024 178.024 178.639 -0.615 RESID 59 (L): CA 57.710 57.710 57.978 -0.268 RESID 59 (L): CB 41.701 41.701 41.999 -0.298 RESID 60 (L): N 117.978 117.978 119.170 -1.192 RESID 60 (L): HA 3.857 3.857 3.810 0.047 RESID 60 (L): C 178.851 178.851 179.150 -0.299 RESID 60 (L): CA 57.644 57.644 58.207 -0.563 RESID 60 (L): CB 40.288 40.288 41.253 -0.965 RESID 61 (E): N 119.906 119.906 119.192 0.714 RESID 61 (E): HA 4.491 4.491 4.055 0.436 RESID 61 (E): C 179.519 179.519 179.106 0.413 RESID 61 (E): CA 58.742 58.742 59.581 -0.839 RESID 61 (E): CB 28.813 28.813 28.943 -0.130 RESID 62 (K): N 122.015 122.015 120.540 1.475 RESID 62 (K): HA 4.128 4.128 4.099 0.029 RESID 62 (K): C 179.843 179.843 179.236 0.607 RESID 62 (K): CA 59.337 59.337 59.377 -0.040 RESID 62 (K): CB 31.647 31.647 32.376 -0.729 RESID 63 (I): N 120.882 120.882 119.685 1.197 RESID 63 (I): HA 3.496 3.496 3.676 -0.180 RESID 63 (I): C 177.761 177.761 177.441 0.320 RESID 63 (I): CA 65.182 65.182 64.978 0.204 RESID 63 (I): CB 37.386 37.386 37.843 -0.457 RESID 64 (W): N 120.279 120.279 121.643 -1.364 RESID 64 (W): HA 4.484 4.484 4.042 0.442 RESID 64 (W): C 177.056 177.056 177.781 -0.725 RESID 64 (W): CA 59.094 59.094 60.423 -1.329 RESID 64 (W): CB 29.635 29.635 29.865 -0.230 RESID 65 (T): N 109.483 109.483 113.702 -4.219 RESID 65 (T): HA 3.744 3.744 3.580 0.164 RESID 65 (T): C 176.224 176.224 175.993 0.231 RESID 65 (T): CA 65.568 65.568 65.380 0.188 RESID 65 (T): CB 69.308 69.308 68.415 0.893 RESID 66 (M): N 117.791 117.791 117.700 0.091 RESID 66 (M): HA 4.110 4.110 4.283 -0.173 RESID 66 (M): C 177.782 177.782 178.046 -0.264 RESID 66 (M): CA 58.304 58.304 56.615 1.689 RESID 66 (M): CB 34.040 34.040 32.662 1.378 RESID 67 (I): N 109.871 109.871 111.834 -1.963 RESID 67 (I): HA 4.642 4.642 4.356 0.286 RESID 67 (I): C 176.713 176.713 176.640 0.073 RESID 67 (I): CA 61.174 61.174 62.006 -0.832 RESID 67 (I): CB 39.813 39.813 37.769 2.045 RESID 68 (E): N 121.972 121.972 121.483 0.489 RESID 68 (E): HA 2.748 2.748 3.569 -0.821 RESID 68 (E): C 175.855 175.855 177.276 -1.421 RESID 68 (E): CA 58.291 58.291 58.169 0.122 RESID 68 (E): CB 28.492 28.492 27.407 1.085 RESID 69 (N): N 114.338 114.338 117.000 -2.662 RESID 69 (N): HA 4.580 4.580 4.392 0.188 RESID 69 (N): C 175.904 175.904 177.450 -1.546 RESID 69 (N): CA 54.597 54.597 56.082 -1.485 RESID 69 (N): CB 38.323 38.323 38.538 -0.214 RESID 70 (E): N 116.936 116.936 116.887 0.049 RESID 70 (E): HA 4.548 4.548 4.601 -0.053 RESID 70 (E): C 174.941 174.941 174.358 0.583 RESID 70 (E): CA 55.983 55.983 55.511 0.472 RESID 70 (E): CB 31.348 31.348 31.293 0.055 RESID 71 (A): N 122.966 122.966 122.057 0.909 RESID 71 (A): HA 5.246 5.246 5.049 0.197 RESID 71 (A): C 173.907 173.907 175.588 -1.681 RESID 71 (A): CA 50.818 50.818 50.712 0.107 RESID 71 (A): CB 24.060 24.060 22.546 1.514 RESID 72 (N): N 115.820 115.820 119.771 -3.951 RESID 72 (N): HA 5.441 5.441 5.398 0.043 RESID 72 (N): C 174.137 174.137 173.727 0.410 RESID 72 (N): CA 51.659 51.659 52.283 -0.624 RESID 72 (N): CB 42.186 42.186 42.288 -0.101 RESID 73 (R): N 118.340 118.340 122.729 -4.389 RESID 73 (R): HA 4.778 4.778 4.058 0.720 RESID 73 (R): C 174.674 174.674 175.865 -1.191 RESID 73 (R): CA 54.869 54.869 55.663 -0.794 RESID 73 (R): CB 32.125 32.125 30.345 1.780 RESID 74 (D): N 124.007 124.007 127.698 -3.691 RESID 74 (D): HA 4.542 4.542 4.442 0.100 RESID 74 (D): C 175.935 175.935 176.221 -0.286 RESID 74 (D): CA 55.397 55.397 56.433 -1.036 RESID 74 (D): CB 42.220 42.220 41.773 0.447 RESID 75 (K): N 116.482 116.482 116.359 0.123 RESID 75 (K): HA 4.445 4.445 4.465 -0.020 RESID 75 (K): C 175.135 175.135 174.212 0.923 RESID 75 (K): CA 54.785 54.785 55.382 -0.597 RESID 75 (K): CB 35.475 35.475 34.762 0.713 RESID 76 (E): N 120.126 120.126 121.404 -1.278 RESID 76 (E): HA 3.908 3.908 4.268 -0.360 RESID 76 (E): C 173.204 173.204 175.353 -2.149 RESID 76 (E): CA 55.524 55.524 54.846 0.678 RESID 76 (E): CB 27.511 27.511 29.145 -1.634 RESID 77 (P): HA 4.777 4.777 4.662 0.115 RESID 77 (P): C 174.933 174.933 176.058 -1.125 RESID 77 (P): CA 63.422 63.422 62.924 0.498 RESID 77 (P): CB 32.391 32.391 32.341 0.050 RESID 78 (N): N 119.292 119.292 120.789 -1.497 RESID 78 (N): HA 5.093 5.093 5.027 0.066 RESID 78 (N): C 172.876 172.876 173.958 -1.082 RESID 78 (N): CA 51.928 51.928 52.644 -0.716 RESID 78 (N): CB 42.017 42.017 42.247 -0.230 RESID 79 (F): N 125.023 125.023 125.408 -0.385 RESID 79 (F): HA 5.423 5.423 5.200 0.223 RESID 79 (F): C 174.552 174.552 174.947 -0.395 RESID 79 (F): CA 55.210 55.210 57.867 -2.657 RESID 79 (F): CB 40.109 40.109 40.318 -0.209 RESID 80 (E): N 128.920 128.920 127.938 0.982 RESID 80 (E): HA 4.208 4.208 4.474 -0.266 RESID 80 (E): C 175.538 175.538 175.689 -0.151 RESID 80 (E): CA 55.724 55.724 54.871 0.853 RESID 80 (E): CB 32.135 32.135 32.620 -0.485 RESID 81 (G): N 116.695 116.695 114.238 2.457 RESID 81 (G): C 173.950 173.950 174.832 -0.882 RESID 81 (G): CA 46.967 46.967 47.050 -0.083 RESID 82 (R): N 124.481 124.481 122.736 1.745 RESID 82 (R): HA 4.539 4.539 4.518 0.021 RESID 82 (R): C 173.437 173.437 174.485 -1.048 RESID 82 (R): CA 55.156 55.156 54.715 0.441 RESID 82 (R): CB 30.255 30.255 31.246 -0.991 RESID 83 (Y): N 114.539 114.539 118.914 -4.375 RESID 83 (Y): HA 5.948 5.948 5.574 0.374 RESID 83 (Y): C 175.909 175.909 174.609 1.300 RESID 83 (Y): CA 56.057 56.057 56.753 -0.696 RESID 83 (Y): CB 42.999 42.999 42.105 0.895 RESID 84 (V): N 118.812 118.812 122.041 -3.229 RESID 84 (V): HA 4.867 4.867 4.656 0.211 RESID 84 (V): C 174.982 174.982 175.110 -0.128 RESID 84 (V): CA 61.235 61.235 61.806 -0.571 RESID 84 (V): CB 32.491 32.491 32.805 -0.314 RESID 85 (N): N 124.630 124.630 126.173 -1.543 RESID 85 (N): HA 6.004 6.004 6.091 -0.087 RESID 85 (N): C 175.392 175.392 173.850 1.542 RESID 85 (N): CA 52.596 52.596 51.815 0.781 RESID 85 (N): CB 44.206 44.206 42.210 1.996 RESID 86 (M): N 118.969 118.969 122.450 -3.481 RESID 86 (M): HA 4.640 4.640 4.873 -0.233 RESID 86 (M): C 172.378 172.378 173.463 -1.085 RESID 86 (M): CA 56.158 56.158 54.950 1.208 RESID 86 (M): CB 39.138 39.138 36.703 2.435 RESID 87 (L): N 131.886 131.886 128.241 3.645 RESID 87 (L): HA 5.381 5.381 5.171 0.210 RESID 87 (L): C 176.003 176.003 175.171 0.832 RESID 87 (L): CA 54.130 54.130 53.213 0.917 RESID 87 (L): CB 44.473 44.473 43.768 0.705 RESID 88 (V): N 121.165 121.165 121.188 -0.023 RESID 88 (V): HA 5.510 5.510 4.841 0.669 RESID 88 (V): C 173.666 173.666 174.924 -1.258 RESID 88 (V): CA 58.600 58.600 59.955 -1.355 RESID 88 (V): CB 34.793 34.793 34.860 -0.067 RESID 89 (T): N 111.786 111.786 119.833 -8.047 RESID 89 (T): HA 4.720 4.720 4.145 0.575 RESID 89 (T): C 171.898 171.898 172.457 -0.559 RESID 89 (T): CA 57.985 57.985 59.295 -1.310 RESID 89 (T): CB 69.113 69.113 69.161 -0.048 RESID 90 (P): HA 4.583 4.583 4.441 0.142 RESID 90 (P): C 177.403 177.403 176.372 1.031 RESID 90 (P): CA 63.531 63.531 62.665 0.866 RESID 90 (P): CB 32.043 32.043 32.226 -0.183 RESID 91 (K): N 123.696 123.696 124.263 -0.567 RESID 91 (K): HA 4.111 4.111 4.328 -0.217 RESID 91 (K): C 176.568 176.568 176.151 0.417 RESID 91 (K): CA 57.208 57.208 55.637 1.571 RESID 91 (K): CB 33.183 33.183 32.434 0.749 RESID 92 (K): N 122.054 122.054 125.890 -3.836 RESID 92 (K): HA 4.316 4.316 4.321 -0.005 RESID 92 (K): C 175.956 175.956 176.974 -1.018 RESID 92 (K): CA 55.942 55.942 56.657 -0.715 RESID 92 (K): CB 33.000 33.000 32.503 0.497 RESID 93 (A): N 126.278 126.278 128.456 -2.178 RESID 93 (A): HA 4.341 4.341 4.389 -0.048 RESID 93 (A): C 177.592 177.592 178.829 -1.237 RESID 93 (A): CA 52.279 52.279 53.134 -0.855 RESID 93 (A): CB 19.332 19.332 18.561 0.771 RESID 94 (E): N 120.522 120.522 118.732 1.790 RESID 94 (E): HA 4.284 4.284 4.182 0.102 RESID 94 (E): C 177.041 177.041 176.538 0.503 RESID 94 (E): CA 56.606 56.606 56.919 -0.313 RESID 94 (E): CB 30.353 30.353 29.853 0.500 RESID 95 (G): N 109.755 109.755 107.342 2.413 RESID 95 (G): C 173.939 173.939 173.508 0.431 RESID 95 (G): CA 45.168 45.168 44.409 0.759 N HA C CA CB H RESID 6 (I): 5.242 -0.183 0.443 -0.198 -0.255 ----- RESID 7 (D): -0.307 -0.069 -0.971 -0.972 0.877 ----- RESID 8 (I): -2.118 0.287 1.162 -0.415 0.710 ----- RESID 9 (K): 0.018 0.071 -0.561 -2.475 0.061 ----- RESID 10 (E): 1.214 0.350 0.739 0.255 0.704 ----- RESID 11 (I): 0.258 0.101 -0.974 1.154 2.194 ----- RESID 12 (K): -0.009 0.008 0.465 -0.375 0.450 ----- RESID 13 (L): -2.833 0.140 0.397 0.152 -0.558 ----- RESID 14 (S): 2.605 -0.523 -0.756 -0.749 -1.427 ----- RESID 15 (V): -0.902 -0.036 0.192 -0.780 -0.182 ----- RESID 16 (K): -0.091 0.111 0.017 -0.492 1.041 ----- RESID 17 (I): 2.006 -0.111 -1.410 1.093 -1.145 ----- RESID 18 (A): 1.509 -0.151 1.422 0.451 -0.559 ----- RESID 19 (Q): ----- -0.217 ----- 0.392 -0.332 ----- RESID 20 (N): ----- -0.057 -0.239 0.033 -0.160 ----- RESID 21 (D): -1.137 0.302 -0.042 -0.212 -0.153 ----- RESID 22 (I): 1.391 -0.252 -0.510 1.461 -0.202 ----- RESID 23 (N): -1.885 -0.209 0.419 -0.742 -1.330 ----- RESID 24 (Y): -2.281 0.114 0.176 -1.181 -0.358 ----- RESID 25 (K): 0.634 0.026 -0.152 0.292 -0.072 ----- RESID 26 (V): 2.847 -0.248 -0.562 1.293 0.219 ----- RESID 27 (K): 0.234 0.095 1.071 -0.240 -0.369 ----- RESID 28 (H): -0.591 -0.257 -0.108 -0.682 -0.571 ----- RESID 29 (A): -1.357 -0.221 -0.456 0.512 1.021 ----- RESID 30 (L): -0.566 0.155 1.014 0.195 -0.258 ----- RESID 31 (E): 1.298 -0.156 0.364 0.186 -0.161 ----- RESID 32 (F): 0.554 0.347 1.653 -2.554 -1.271 ----- RESID 33 (L): 1.365 0.257 1.647 0.703 0.052 ----- RESID 34 (E): 4.165 0.067 0.351 0.558 -0.077 ----- RESID 35 (Q): -0.162 0.028 -0.473 0.628 0.161 ----- RESID 36 (G): 0.543 ----- 0.473 0.032 ----- ----- RESID 37 (K): 1.329 -0.269 -1.276 0.491 -2.316 ----- RESID 38 (H): 0.194 0.108 1.138 -0.639 -0.446 ----- RESID 39 (V): 0.897 0.397 -0.998 0.370 1.370 ----- RESID 40 (R): 1.063 0.564 0.788 -0.821 1.886 ----- RESID 41 (F): -1.090 0.176 0.834 -0.377 2.387 ----- RESID 42 (R): -4.795 0.252 0.228 -0.373 1.884 ----- RESID 43 (V): 0.311 -0.332 1.454 0.323 -2.083 ----- RESID 44 (F): -1.871 -0.342 -0.393 0.826 -1.617 ----- RESID 45 (L): -1.215 0.202 -1.096 -0.347 0.835 ----- RESID 46 (K): ----- -0.203 ----- -1.814 1.196 ----- RESID 47 (G): ----- ----- ----- 1.791 ----- ----- RESID 48 (R): ----- -0.272 0.719 1.586 -1.104 ----- RESID 49 (E): -0.190 -0.081 0.723 -0.435 0.997 ----- RESID 50 (M): -1.787 -0.034 -0.536 -0.868 -0.244 ----- RESID 51 (A): -0.450 0.085 0.030 -0.505 0.068 ----- RESID 52 (T): -3.348 0.245 1.132 -1.171 -0.501 ----- RESID 53 (P): ----- -0.162 -0.043 0.862 -0.827 ----- RESID 54 (E): 1.774 -0.043 0.762 0.539 -1.758 ----- RESID 55 (A): 3.225 0.245 1.782 -0.463 0.435 ----- RESID 56 (G): -1.090 ----- -1.975 -0.059 ----- ----- RESID 57 (V): -0.351 -0.259 -0.563 0.917 0.161 ----- RESID 58 (A): -2.911 0.037 1.209 -0.288 -0.422 ----- RESID 59 (L): -0.733 0.235 -0.615 -0.268 -0.298 ----- RESID 60 (L): -1.192 0.047 -0.299 -0.563 -0.965 ----- RESID 61 (E): 0.714 0.436 0.413 -0.839 -0.130 ----- RESID 62 (K): 1.475 0.029 0.607 -0.040 -0.729 ----- RESID 63 (I): 1.197 -0.180 0.320 0.204 -0.457 ----- RESID 64 (W): -1.364 0.442 -0.725 -1.329 -0.230 ----- RESID 65 (T): -4.219 0.164 0.231 0.188 0.893 ----- RESID 66 (M): 0.091 -0.173 -0.264 1.689 1.378 ----- RESID 67 (I): -1.963 0.286 0.073 -0.832 2.045 ----- RESID 68 (E): 0.489 -0.821 -1.421 0.122 1.085 ----- RESID 69 (N): -2.662 0.188 -1.546 -1.485 -0.214 ----- RESID 70 (E): 0.049 -0.053 0.583 0.472 0.055 ----- RESID 71 (A): 0.909 0.197 -1.681 0.107 1.514 ----- RESID 72 (N): -3.951 0.043 0.410 -0.624 -0.101 ----- RESID 73 (R): -4.389 0.720 -1.191 -0.794 1.780 ----- RESID 74 (D): -3.691 0.100 -0.286 -1.036 0.447 ----- RESID 75 (K): 0.123 -0.020 0.923 -0.597 0.713 ----- RESID 76 (E): -1.278 -0.360 -2.149 0.678 -1.634 ----- RESID 77 (P): ----- 0.115 -1.125 0.498 0.050 ----- RESID 78 (N): -1.497 0.066 -1.082 -0.716 -0.230 ----- RESID 79 (F): -0.385 0.223 -0.395 -2.657 -0.209 ----- RESID 80 (E): 0.982 -0.266 -0.151 0.853 -0.485 ----- RESID 81 (G): 2.457 ----- -0.882 -0.083 ----- ----- RESID 82 (R): 1.745 0.021 -1.048 0.441 -0.991 ----- RESID 83 (Y): -4.375 0.374 1.300 -0.696 0.895 ----- RESID 84 (V): -3.229 0.211 -0.128 -0.571 -0.314 ----- RESID 85 (N): -1.543 -0.087 1.542 0.781 1.996 ----- RESID 86 (M): -3.481 -0.233 -1.085 1.208 2.435 ----- RESID 87 (L): 3.645 0.210 0.832 0.917 0.705 ----- RESID 88 (V): -0.023 0.669 -1.258 -1.355 -0.067 ----- RESID 89 (T): -8.047 0.575 -0.559 -1.310 -0.048 ----- RESID 90 (P): ----- 0.142 1.031 0.866 -0.183 ----- RESID 91 (K): -0.567 -0.217 0.417 1.571 0.749 ----- RESID 92 (K): -3.836 -0.005 -1.018 -0.715 0.497 ----- RESID 93 (A): -2.178 -0.048 -1.237 -0.855 0.771 ----- RESID 94 (E): 1.790 0.102 0.503 -0.313 0.500 ----- RESID 95 (G): 2.413 ----- 0.431 0.759 ----- ----- DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 83 Average Difference: 0.399 +/- 2.246 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 91 Average Difference: -0.053 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 88 Average Difference: 0.028 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.934 ppm Count: 91 Average Difference: 0.125 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 86 Average Difference: -0.115 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 122.661 0.628 RESID 5 (V): HA 4.019 4.019 4.233 -0.214 RESID 5 (V): C 175.799 175.799 175.356 0.443 RESID 5 (V): CA 62.120 62.120 61.858 0.262 RESID 5 (V): CB 32.757 32.757 32.186 0.571 RESID 6 (I): N 126.794 126.794 122.131 4.663 RESID 6 (I): HA 3.967 3.967 4.084 -0.117 RESID 6 (I): C 175.103 175.103 174.895 0.208 RESID 6 (I): CA 60.227 60.227 60.705 -0.478 RESID 6 (I): CB 38.565 38.565 38.149 0.416 RESID 7 (D): N 127.797 127.797 128.251 -0.454 RESID 7 (D): HA 4.544 4.544 4.564 -0.020 RESID 7 (D): C 174.000 174.000 175.627 -1.627 RESID 7 (D): CA 53.591 53.591 54.125 -0.534 RESID 7 (D): CB 42.152 42.152 41.392 0.760 RESID 8 (I): N 122.764 122.764 125.603 -2.839 RESID 8 (I): HA 4.320 4.320 4.052 0.268 RESID 8 (I): C 176.337 176.337 175.827 0.510 RESID 8 (I): CA 60.176 60.176 60.964 -0.788 RESID 8 (I): CB 39.542 39.542 38.676 0.866 RESID 9 (K): N 127.990 127.990 127.219 0.771 RESID 9 (K): HA 4.322 4.322 4.336 -0.014 RESID 9 (K): C 174.759 174.759 175.565 -0.806 RESID 9 (K): CA 52.315 52.315 53.814 -1.499 RESID 9 (K): CB 32.902 32.902 32.645 0.257 RESID 10 (E): N 123.021 123.021 123.882 -0.861 RESID 10 (E): HA 5.135 5.135 4.764 0.371 RESID 10 (E): C 176.215 176.215 175.538 0.677 RESID 10 (E): CA 54.902 54.902 55.154 -0.252 RESID 10 (E): CB 32.037 32.037 30.661 1.376 RESID 11 (I): N 126.526 126.526 126.926 -0.400 RESID 11 (I): HA 4.335 4.335 4.105 0.230 RESID 11 (I): C 174.334 174.334 174.926 -0.592 RESID 11 (I): CA 60.310 60.310 59.065 1.245 RESID 11 (I): CB 39.826 39.826 37.495 2.331 RESID 12 (K): N 128.164 128.164 129.364 -1.200 RESID 12 (K): HA 5.345 5.345 5.178 0.167 RESID 12 (K): C 176.378 176.378 175.653 0.725 RESID 12 (K): CA 55.940 55.940 56.093 -0.152 RESID 12 (K): CB 34.056 34.056 33.729 0.327 RESID 13 (L): N 121.881 121.881 126.239 -4.358 RESID 13 (L): HA 4.954 4.954 4.852 0.102 RESID 13 (L): C 175.137 175.137 174.899 0.238 RESID 13 (L): CA 53.974 53.974 53.935 0.039 RESID 13 (L): CB 46.284 46.284 46.001 0.284 RESID 14 (S): N 115.759 115.759 112.498 3.261 RESID 14 (S): HA 4.889 4.889 5.162 -0.273 RESID 14 (S): C 173.993 173.993 174.514 -0.521 RESID 14 (S): CA 56.052 56.052 56.867 -0.815 RESID 14 (S): CB 64.775 64.775 66.007 -1.232 RESID 15 (V): N 120.993 120.993 122.421 -1.428 RESID 15 (V): HA 3.734 3.734 3.760 -0.026 RESID 15 (V): C 176.964 176.964 177.017 -0.053 RESID 15 (V): CA 65.427 65.427 66.262 -0.835 RESID 15 (V): CB 31.785 31.785 31.914 -0.129 RESID 16 (K): N 118.897 118.897 119.038 -0.141 RESID 16 (K): HA 4.401 4.401 4.279 0.122 RESID 16 (K): C 175.489 175.489 175.414 0.075 RESID 16 (K): CA 55.155 55.155 56.152 -0.997 RESID 16 (K): CB 30.929 30.929 30.500 0.429 RESID 17 (I): N 122.247 122.247 120.696 1.551 RESID 17 (I): HA 4.185 4.185 4.323 -0.138 RESID 17 (I): C 173.426 173.426 174.538 -1.112 RESID 17 (I): CA 61.276 61.276 59.651 1.625 RESID 17 (I): CB 39.080 39.080 40.464 -1.384 RESID 18 (A): N 129.434 129.434 126.565 2.869 RESID 18 (A): HA 4.479 4.479 4.695 -0.216 RESID 18 (A): C 179.130 179.130 177.501 1.629 RESID 18 (A): CA 51.437 51.437 50.511 0.926 RESID 18 (A): CB 19.909 19.909 21.101 -1.192 RESID 19 (Q): HA 3.797 3.797 4.051 -0.254 RESID 19 (Q): CA 59.231 59.231 58.918 0.313 RESID 19 (Q): CB 28.175 28.175 28.360 -0.185 RESID 20 (N): HA 4.430 4.430 4.555 -0.125 RESID 20 (N): C 177.272 177.272 177.395 -0.123 RESID 20 (N): CA 56.184 56.184 55.965 0.219 RESID 20 (N): CB 37.453 37.453 37.201 0.252 RESID 21 (D): N 119.132 119.132 120.132 -1.000 RESID 21 (D): HA 4.798 4.798 4.504 0.294 RESID 21 (D): C 178.707 178.707 178.534 0.173 RESID 21 (D): CA 56.886 56.886 56.801 0.085 RESID 21 (D): CB 40.665 40.665 40.671 -0.006 RESID 22 (I): N 122.030 122.030 119.976 2.054 RESID 22 (I): HA 3.418 3.418 3.645 -0.227 RESID 22 (I): C 177.454 177.454 177.908 -0.454 RESID 22 (I): CA 66.726 66.726 65.425 1.301 RESID 22 (I): CB 37.566 37.566 37.771 -0.205 RESID 23 (N): N 116.728 116.728 118.835 -2.107 RESID 23 (N): HA 4.213 4.213 4.470 -0.257 RESID 23 (N): C 178.260 178.260 177.938 0.322 RESID 23 (N): CA 56.274 56.274 56.905 -0.631 RESID 23 (N): CB 37.208 37.208 38.706 -1.498 RESID 24 (Y): N 119.864 119.864 121.643 -1.779 RESID 24 (Y): HA 4.293 4.293 4.194 0.099 RESID 24 (Y): C 177.719 177.719 177.474 0.245 RESID 24 (Y): CA 61.048 61.048 62.204 -1.156 RESID 24 (Y): CB 38.283 38.283 38.703 -0.420 RESID 25 (K): N 119.730 119.730 118.862 0.868 RESID 25 (K): HA 4.111 4.111 4.032 0.079 RESID 25 (K): C 179.152 179.152 179.034 0.118 RESID 25 (K): CA 59.162 59.162 59.736 -0.574 RESID 25 (K): CB 32.294 32.294 32.858 -0.564 RESID 26 (V): N 119.387 119.387 117.044 2.343 RESID 26 (V): HA 3.620 3.620 3.890 -0.270 RESID 26 (V): C 177.017 177.017 177.673 -0.656 RESID 26 (V): CA 67.661 67.661 66.371 1.290 RESID 26 (V): CB 31.550 31.550 30.714 0.836 RESID 27 (K): N 120.420 120.420 120.918 -0.498 RESID 27 (K): HA 3.946 3.946 3.902 0.044 RESID 27 (K): C 179.458 179.458 179.198 0.260 RESID 27 (K): CA 59.878 59.878 59.811 0.067 RESID 27 (K): CB 31.848 31.848 31.997 -0.149 RESID 28 (H): N 118.160 118.160 118.968 -0.808 RESID 28 (H): HA 4.187 4.187 4.739 -0.552 RESID 28 (H): C 177.085 177.085 177.736 -0.651 RESID 28 (H): CA 57.885 57.885 59.638 -1.753 RESID 28 (H): CB 29.756 29.756 29.980 -0.224 RESID 29 (A): N 120.579 120.579 122.432 -1.853 RESID 29 (A): HA 3.998 3.998 4.288 -0.290 RESID 29 (A): C 179.299 179.299 179.726 -0.427 RESID 29 (A): CA 55.567 55.567 55.296 0.271 RESID 29 (A): CB 19.449 19.449 18.347 1.102 RESID 30 (L): N 117.262 117.262 117.571 -0.309 RESID 30 (L): HA 4.075 4.075 3.912 0.163 RESID 30 (L): C 180.017 180.017 179.096 0.921 RESID 30 (L): CA 58.232 58.232 58.116 0.116 RESID 30 (L): CB 41.326 41.326 41.591 -0.265 RESID 31 (E): N 120.625 120.625 119.874 0.751 RESID 31 (E): HA 4.068 4.068 4.365 -0.297 RESID 31 (E): C 179.572 179.572 179.449 0.123 RESID 31 (E): CA 59.275 59.275 58.991 0.284 RESID 31 (E): CB 28.975 28.975 29.297 -0.322 RESID 32 (F): N 118.245 118.245 118.406 -0.161 RESID 32 (F): HA 4.526 4.526 4.269 0.257 RESID 32 (F): C 179.123 179.123 177.861 1.262 RESID 32 (F): CA 58.697 58.697 61.740 -3.043 RESID 32 (F): CB 37.252 37.252 38.868 -1.616 RESID 33 (L): N 121.684 121.684 120.237 1.447 RESID 33 (L): HA 4.591 4.591 4.274 0.317 RESID 33 (L): C 181.655 181.655 179.837 1.818 RESID 33 (L): CA 58.172 58.172 57.487 0.685 RESID 33 (L): CB 41.692 41.692 41.552 0.140 RESID 34 (E): N 122.046 122.046 119.214 2.832 RESID 34 (E): HA 4.152 4.152 3.996 0.156 RESID 34 (E): C 178.237 178.237 178.326 -0.089 RESID 34 (E): CA 59.146 59.146 59.020 0.126 RESID 34 (E): CB 29.234 29.234 29.182 0.052 RESID 35 (Q): N 115.697 115.697 116.124 -0.427 RESID 35 (Q): HA 4.387 4.387 4.273 0.114 RESID 35 (Q): C 176.456 176.456 176.565 -0.109 RESID 35 (Q): CA 55.686 55.686 55.750 -0.064 RESID 35 (Q): CB 29.196 29.196 28.753 0.443 RESID 36 (G): N 108.291 108.291 106.150 2.141 RESID 36 (G): C 174.673 174.673 174.363 0.310 RESID 36 (G): CA 45.527 45.527 45.316 0.210 RESID 37 (K): N 120.464 120.464 118.975 1.489 RESID 37 (K): HA 4.497 4.497 4.728 -0.231 RESID 37 (K): C 174.580 174.580 176.008 -1.428 RESID 37 (K): CA 55.089 55.089 54.667 0.422 RESID 37 (K): CB 32.745 32.745 34.734 -1.989 RESID 38 (H): N 116.878 116.878 117.039 -0.161 RESID 38 (H): HA 5.019 5.019 5.255 -0.236 RESID 38 (H): C 175.268 175.268 174.422 0.846 RESID 38 (H): CA 54.150 54.150 54.604 -0.454 RESID 38 (H): CB 32.877 32.877 33.380 -0.503 RESID 39 (V): N 119.782 119.782 119.778 0.004 RESID 39 (V): HA 4.796 4.796 4.678 0.118 RESID 39 (V): C 173.320 173.320 174.220 -0.900 RESID 39 (V): CA 60.766 60.766 60.494 0.272 RESID 39 (V): CB 35.433 35.433 34.190 1.243 RESID 40 (R): N 128.358 128.358 127.446 0.912 RESID 40 (R): HA 5.115 5.115 4.766 0.349 RESID 40 (R): C 175.659 175.659 174.932 0.727 RESID 40 (R): CA 53.822 53.822 54.412 -0.590 RESID 40 (R): CB 33.007 33.007 31.777 1.230 RESID 41 (F): N 126.396 126.396 127.744 -1.348 RESID 41 (F): HA 5.178 5.178 5.167 0.011 RESID 41 (F): C 176.107 176.107 175.386 0.721 RESID 41 (F): CA 57.696 57.696 57.728 -0.032 RESID 41 (F): CB 42.046 42.046 39.501 2.545 RESID 42 (R): N 120.641 120.641 125.248 -4.607 RESID 42 (R): HA 5.539 5.539 5.077 0.462 RESID 42 (R): C 175.010 175.010 174.607 0.403 RESID 42 (R): CA 54.695 54.695 55.067 -0.372 RESID 42 (R): CB 34.374 34.374 32.870 1.504 RESID 43 (V): N 125.565 125.565 124.559 1.006 RESID 43 (V): HA 4.665 4.665 5.190 -0.525 RESID 43 (V): C 175.325 175.325 173.638 1.687 RESID 43 (V): CA 60.816 60.816 59.528 1.288 RESID 43 (V): CB 32.983 32.983 35.208 -2.225 RESID 44 (F): N 128.291 128.291 129.357 -1.066 RESID 44 (F): HA 4.618 4.618 4.849 -0.231 RESID 44 (F): C 174.477 174.477 174.819 -0.342 RESID 44 (F): CA 56.148 56.148 55.209 0.939 RESID 44 (F): CB 39.941 39.941 41.233 -1.292 RESID 45 (L): N 128.360 128.360 129.415 -1.055 RESID 45 (L): HA 4.391 4.391 4.160 0.231 RESID 45 (L): C 174.342 174.342 175.538 -1.196 RESID 45 (L): CA 53.586 53.586 53.970 -0.384 RESID 45 (L): CB 41.113 41.113 40.282 0.831 RESID 46 (K): HA 4.092 4.092 4.229 -0.137 RESID 46 (K): CA 55.079 55.079 55.919 -0.840 RESID 46 (K): CB 34.295 34.295 32.614 1.681 RESID 47 (G): CA 46.813 46.813 45.051 1.762 RESID 48 (R): HA 4.200 4.200 4.428 -0.228 RESID 48 (R): C 178.069 178.069 176.195 1.874 RESID 48 (R): CA 57.862 57.862 55.907 1.954 RESID 48 (R): CB 29.444 29.444 31.082 -1.638 RESID 49 (E): N 119.779 119.779 120.508 -0.729 RESID 49 (E): HA 4.053 4.053 4.209 -0.156 RESID 49 (E): C 178.227 178.227 177.836 0.391 RESID 49 (E): CA 57.436 57.436 57.985 -0.549 RESID 49 (E): CB 29.745 29.745 28.669 1.076 RESID 50 (M): N 116.370 116.370 118.004 -1.634 RESID 50 (M): HA 4.024 4.024 4.193 -0.169 RESID 50 (M): C 175.912 175.912 177.088 -1.176 RESID 50 (M): CA 56.664 56.664 57.799 -1.135 RESID 50 (M): CB 32.033 32.033 32.028 0.005 RESID 51 (A): N 118.880 118.880 120.136 -1.256 RESID 51 (A): HA 4.344 4.344 4.139 0.205 RESID 51 (A): C 177.746 177.746 177.781 -0.035 RESID 51 (A): CA 52.391 52.391 53.406 -1.015 RESID 51 (A): CB 19.443 19.443 19.283 0.160 RESID 52 (T): N 108.299 108.299 111.771 -3.472 RESID 52 (T): HA 4.869 4.869 4.570 0.299 RESID 52 (T): C 173.933 173.933 172.363 1.570 RESID 52 (T): CA 57.554 57.554 59.930 -2.376 RESID 52 (T): CB 69.479 69.479 70.695 -1.216 RESID 53 (P): HA 3.931 3.931 4.290 -0.359 RESID 53 (P): C 178.185 178.185 177.807 0.378 RESID 53 (P): CA 65.019 65.019 63.866 1.153 RESID 53 (P): CB 30.516 30.516 31.927 -1.411 RESID 54 (E): N 120.653 120.653 121.000 -0.347 RESID 54 (E): HA 4.016 4.016 3.906 0.110 RESID 54 (E): C 178.608 178.608 177.882 0.726 RESID 54 (E): CA 59.472 59.472 59.742 -0.270 RESID 54 (E): CB 27.419 27.419 28.553 -1.134 RESID 55 (A): N 124.380 124.380 121.010 3.370 RESID 55 (A): HA 4.323 4.323 4.094 0.229 RESID 55 (A): C 181.502 181.502 179.817 1.685 RESID 55 (A): CA 54.780 54.780 55.359 -0.579 RESID 55 (A): CB 18.401 18.401 17.882 0.519 RESID 56 (G): N 105.673 105.673 106.920 -1.247 RESID 56 (G): C 174.278 174.278 176.518 -2.240 RESID 56 (G): CA 46.879 46.879 47.090 -0.210 RESID 57 (V): N 122.685 122.685 123.063 -0.378 RESID 57 (V): HA 3.322 3.322 3.691 -0.369 RESID 57 (V): C 177.134 177.134 178.034 -0.900 RESID 57 (V): CA 67.396 67.396 65.827 1.569 RESID 57 (V): CB 31.769 31.769 31.039 0.730 RESID 58 (A): N 119.580 119.580 122.375 -2.795 RESID 58 (A): HA 4.094 4.094 4.064 0.030 RESID 58 (A): C 180.788 180.788 179.697 1.091 RESID 58 (A): CA 55.053 55.053 55.134 -0.081 RESID 58 (A): CB 17.854 17.854 18.412 -0.558 RESID 59 (L): N 119.723 119.723 120.233 -0.510 RESID 59 (L): HA 4.258 4.258 4.030 0.228 RESID 59 (L): C 178.024 178.024 178.540 -0.516 RESID 59 (L): CA 57.710 57.710 57.916 -0.206 RESID 59 (L): CB 41.701 41.701 41.956 -0.255 RESID 60 (L): N 117.978 117.978 118.428 -0.450 RESID 60 (L): HA 3.857 3.857 3.740 0.117 RESID 60 (L): C 178.851 178.851 179.202 -0.351 RESID 60 (L): CA 57.644 57.644 58.159 -0.515 RESID 60 (L): CB 40.288 40.288 41.412 -1.124 RESID 61 (E): N 119.906 119.906 118.996 0.910 RESID 61 (E): HA 4.491 4.491 4.108 0.383 RESID 61 (E): C 179.519 179.519 179.034 0.485 RESID 61 (E): CA 58.742 58.742 59.834 -1.092 RESID 61 (E): CB 28.813 28.813 29.304 -0.491 RESID 62 (K): N 122.015 122.015 121.106 0.909 RESID 62 (K): HA 4.128 4.128 4.081 0.047 RESID 62 (K): C 179.843 179.843 178.949 0.894 RESID 62 (K): CA 59.337 59.337 59.332 0.005 RESID 62 (K): CB 31.647 31.647 32.427 -0.780 RESID 63 (I): N 120.882 120.882 119.345 1.537 RESID 63 (I): HA 3.496 3.496 3.703 -0.207 RESID 63 (I): C 177.761 177.761 177.474 0.287 RESID 63 (I): CA 65.182 65.182 64.814 0.368 RESID 63 (I): CB 37.386 37.386 37.950 -0.564 RESID 64 (W): N 120.279 120.279 122.155 -1.876 RESID 64 (W): HA 4.484 4.484 4.098 0.386 RESID 64 (W): C 177.056 177.056 177.557 -0.501 RESID 64 (W): CA 59.094 59.094 60.572 -1.478 RESID 64 (W): CB 29.635 29.635 29.584 0.052 RESID 65 (T): N 109.483 109.483 113.319 -3.836 RESID 65 (T): HA 3.744 3.744 3.777 -0.033 RESID 65 (T): C 176.224 176.224 175.497 0.727 RESID 65 (T): CA 65.568 65.568 64.608 0.960 RESID 65 (T): CB 69.308 69.308 68.458 0.850 RESID 66 (M): N 117.791 117.791 116.996 0.795 RESID 66 (M): HA 4.110 4.110 4.211 -0.101 RESID 66 (M): C 177.782 177.782 177.350 0.432 RESID 66 (M): CA 58.304 58.304 58.244 0.060 RESID 66 (M): CB 34.040 34.040 33.397 0.643 RESID 67 (I): N 109.871 109.871 112.288 -2.417 RESID 67 (I): HA 4.642 4.642 4.424 0.218 RESID 67 (I): C 176.713 176.713 176.707 0.006 RESID 67 (I): CA 61.174 61.174 61.225 -0.051 RESID 67 (I): CB 39.813 39.813 38.759 1.054 RESID 68 (E): N 121.972 121.972 121.442 0.530 RESID 68 (E): HA 2.748 2.748 3.454 -0.706 RESID 68 (E): C 175.855 175.855 177.727 -1.872 RESID 68 (E): CA 58.291 58.291 58.198 0.093 RESID 68 (E): CB 28.492 28.492 27.935 0.557 RESID 69 (N): N 114.338 114.338 117.036 -2.698 RESID 69 (N): HA 4.580 4.580 4.451 0.129 RESID 69 (N): C 175.904 175.904 175.883 0.021 RESID 69 (N): CA 54.597 54.597 54.558 0.039 RESID 69 (N): CB 38.323 38.323 37.962 0.361 RESID 70 (E): N 116.936 116.936 114.520 2.416 RESID 70 (E): HA 4.548 4.548 4.573 -0.025 RESID 70 (E): C 174.941 174.941 174.175 0.766 RESID 70 (E): CA 55.983 55.983 55.384 0.599 RESID 70 (E): CB 31.348 31.348 29.779 1.569 RESID 71 (A): N 122.966 122.966 122.371 0.595 RESID 71 (A): HA 5.246 5.246 5.100 0.146 RESID 71 (A): C 173.907 173.907 175.522 -1.615 RESID 71 (A): CA 50.818 50.818 51.262 -0.444 RESID 71 (A): CB 24.060 24.060 22.683 1.377 RESID 72 (N): N 115.820 115.820 119.206 -3.386 RESID 72 (N): HA 5.441 5.441 5.339 0.102 RESID 72 (N): C 174.137 174.137 174.675 -0.538 RESID 72 (N): CA 51.659 51.659 52.160 -0.501 RESID 72 (N): CB 42.186 42.186 41.631 0.555 RESID 73 (R): N 118.340 118.340 123.855 -5.515 RESID 73 (R): HA 4.778 4.778 3.700 1.078 RESID 73 (R): C 174.674 174.674 175.596 -0.922 RESID 73 (R): CA 54.869 54.869 56.617 -1.748 RESID 73 (R): CB 32.125 32.125 29.521 2.604 RESID 74 (D): N 124.007 124.007 127.303 -3.296 RESID 74 (D): HA 4.542 4.542 4.490 0.052 RESID 74 (D): C 175.935 175.935 176.580 -0.645 RESID 74 (D): CA 55.397 55.397 56.470 -1.073 RESID 74 (D): CB 42.220 42.220 41.787 0.433 RESID 75 (K): N 116.482 116.482 116.974 -0.492 RESID 75 (K): HA 4.445 4.445 4.563 -0.118 RESID 75 (K): C 175.135 175.135 174.521 0.614 RESID 75 (K): CA 54.785 54.785 55.412 -0.627 RESID 75 (K): CB 35.475 35.475 34.832 0.643 RESID 76 (E): N 120.126 120.126 124.451 -4.325 RESID 76 (E): HA 3.908 3.908 4.218 -0.310 RESID 76 (E): C 173.204 173.204 175.216 -2.012 RESID 76 (E): CA 55.524 55.524 55.094 0.430 RESID 76 (E): CB 27.511 27.511 29.152 -1.641 RESID 77 (P): HA 4.777 4.777 4.792 -0.015 RESID 77 (P): C 174.933 174.933 176.006 -1.073 RESID 77 (P): CA 63.422 63.422 62.968 0.454 RESID 77 (P): CB 32.391 32.391 32.241 0.150 RESID 78 (N): N 119.292 119.292 121.305 -2.013 RESID 78 (N): HA 5.093 5.093 5.012 0.081 RESID 78 (N): C 172.876 172.876 173.992 -1.116 RESID 78 (N): CA 51.928 51.928 52.586 -0.658 RESID 78 (N): CB 42.017 42.017 42.164 -0.147 RESID 79 (F): N 125.023 125.023 126.722 -1.699 RESID 79 (F): HA 5.423 5.423 5.078 0.345 RESID 79 (F): C 174.552 174.552 174.746 -0.194 RESID 79 (F): CA 55.210 55.210 57.715 -2.506 RESID 79 (F): CB 40.109 40.109 40.066 0.043 RESID 80 (E): N 128.920 128.920 129.076 -0.156 RESID 80 (E): HA 4.208 4.208 4.466 -0.258 RESID 80 (E): C 175.538 175.538 176.065 -0.527 RESID 80 (E): CA 55.724 55.724 54.891 0.833 RESID 80 (E): CB 32.135 32.135 31.831 0.304 RESID 81 (G): N 116.695 116.695 115.733 0.962 RESID 81 (G): C 173.950 173.950 174.690 -0.740 RESID 81 (G): CA 46.967 46.967 46.901 0.066 RESID 82 (R): N 124.481 124.481 122.499 1.982 RESID 82 (R): HA 4.539 4.539 4.572 -0.033 RESID 82 (R): C 173.437 173.437 174.562 -1.125 RESID 82 (R): CA 55.156 55.156 55.223 -0.067 RESID 82 (R): CB 30.255 30.255 32.838 -2.583 RESID 83 (Y): N 114.539 114.539 119.139 -4.600 RESID 83 (Y): HA 5.948 5.948 5.659 0.289 RESID 83 (Y): C 175.909 175.909 174.692 1.217 RESID 83 (Y): CA 56.057 56.057 56.651 -0.595 RESID 83 (Y): CB 42.999 42.999 42.278 0.721 RESID 84 (V): N 118.812 118.812 123.636 -4.824 RESID 84 (V): HA 4.867 4.867 4.730 0.137 RESID 84 (V): C 174.982 174.982 175.260 -0.278 RESID 84 (V): CA 61.235 61.235 61.837 -0.602 RESID 84 (V): CB 32.491 32.491 32.336 0.155 RESID 85 (N): N 124.630 124.630 126.805 -2.175 RESID 85 (N): HA 6.004 6.004 6.049 -0.045 RESID 85 (N): C 175.392 175.392 173.836 1.556 RESID 85 (N): CA 52.596 52.596 52.114 0.482 RESID 85 (N): CB 44.206 44.206 42.482 1.724 RESID 86 (M): N 118.969 118.969 121.741 -2.772 RESID 86 (M): HA 4.640 4.640 4.836 -0.196 RESID 86 (M): C 172.378 172.378 173.338 -0.960 RESID 86 (M): CA 56.158 56.158 54.758 1.400 RESID 86 (M): CB 39.138 39.138 37.044 2.094 RESID 87 (L): N 131.886 131.886 126.448 5.438 RESID 87 (L): HA 5.381 5.381 5.382 -0.001 RESID 87 (L): C 176.003 176.003 175.848 0.155 RESID 87 (L): CA 54.130 54.130 53.355 0.775 RESID 87 (L): CB 44.473 44.473 44.814 -0.341 RESID 88 (V): N 121.165 121.165 118.741 2.424 RESID 88 (V): HA 5.510 5.510 4.935 0.575 RESID 88 (V): C 173.666 173.666 175.133 -1.467 RESID 88 (V): CA 58.600 58.600 59.654 -1.054 RESID 88 (V): CB 34.793 34.793 33.647 1.146 RESID 89 (T): N 111.786 111.786 121.309 -9.523 RESID 89 (T): HA 4.720 4.720 4.402 0.318 RESID 89 (T): C 171.898 171.898 172.385 -0.487 RESID 89 (T): CA 57.985 57.985 59.425 -1.440 RESID 89 (T): CB 69.113 69.113 69.408 -0.295 RESID 90 (P): HA 4.583 4.583 4.384 0.199 RESID 90 (P): C 177.403 177.403 176.483 0.920 RESID 90 (P): CA 63.531 63.531 62.473 1.058 RESID 90 (P): CB 32.043 32.043 32.469 -0.426 RESID 91 (K): N 123.696 123.696 123.714 -0.018 RESID 91 (K): HA 4.111 4.111 4.087 0.024 RESID 91 (K): C 176.568 176.568 176.766 -0.198 RESID 91 (K): CA 57.208 57.208 57.167 0.041 RESID 91 (K): CB 33.183 33.183 32.570 0.613 RESID 92 (K): N 122.054 122.054 126.505 -4.451 RESID 92 (K): HA 4.316 4.316 4.184 0.132 RESID 92 (K): C 175.956 175.956 175.948 0.008 RESID 92 (K): CA 55.942 55.942 56.899 -0.957 RESID 92 (K): CB 33.000 33.000 33.137 -0.137 RESID 93 (A): N 126.278 126.278 127.126 -0.848 RESID 93 (A): HA 4.341 4.341 4.351 -0.010 RESID 93 (A): C 177.592 177.592 176.910 0.682 RESID 93 (A): CA 52.279 52.279 52.519 -0.240 RESID 93 (A): CB 19.332 19.332 18.469 0.863 RESID 94 (E): N 120.522 120.522 123.931 -3.409 RESID 94 (E): HA 4.284 4.284 3.960 0.324 RESID 94 (E): C 177.041 177.041 175.624 1.417 RESID 94 (E): CA 56.606 56.606 56.736 -0.130 RESID 94 (E): CB 30.353 30.353 29.707 0.646 RESID 95 (G): N 109.755 109.755 112.407 -2.652 RESID 95 (G): C 173.939 173.939 173.649 0.290 RESID 95 (G): CA 45.168 45.168 44.538 0.630 N HA C CA CB H RESID 6 (I): 4.663 -0.117 0.208 -0.478 0.416 ----- RESID 7 (D): -0.454 -0.020 -1.627 -0.534 0.760 ----- RESID 8 (I): -2.839 0.268 0.510 -0.788 0.866 ----- RESID 9 (K): 0.771 -0.014 -0.806 -1.499 0.257 ----- RESID 10 (E): -0.861 0.371 0.677 -0.252 1.376 ----- RESID 11 (I): -0.400 0.230 -0.592 1.245 2.331 ----- RESID 12 (K): -1.200 0.167 0.725 -0.152 0.327 ----- RESID 13 (L): -4.358 0.102 0.238 0.039 0.284 ----- RESID 14 (S): 3.261 -0.273 -0.521 -0.815 -1.232 ----- RESID 15 (V): -1.428 -0.026 -0.053 -0.835 -0.129 ----- RESID 16 (K): -0.141 0.122 0.075 -0.997 0.429 ----- RESID 17 (I): 1.551 -0.138 -1.112 1.625 -1.384 ----- RESID 18 (A): 2.869 -0.216 1.629 0.926 -1.192 ----- RESID 19 (Q): ----- -0.254 ----- 0.313 -0.185 ----- RESID 20 (N): ----- -0.125 -0.123 0.219 0.252 ----- RESID 21 (D): -1.000 0.294 0.173 0.085 -0.006 ----- RESID 22 (I): 2.054 -0.227 -0.454 1.301 -0.205 ----- RESID 23 (N): -2.107 -0.257 0.322 -0.631 -1.498 ----- RESID 24 (Y): -1.779 0.099 0.245 -1.156 -0.420 ----- RESID 25 (K): 0.868 0.079 0.118 -0.574 -0.564 ----- RESID 26 (V): 2.343 -0.270 -0.656 1.290 0.836 ----- RESID 27 (K): -0.498 0.044 0.260 0.067 -0.149 ----- RESID 28 (H): -0.808 -0.552 -0.651 -1.753 -0.224 ----- RESID 29 (A): -1.853 -0.290 -0.427 0.271 1.102 ----- RESID 30 (L): -0.309 0.163 0.921 0.116 -0.265 ----- RESID 31 (E): 0.751 -0.297 0.123 0.284 -0.322 ----- RESID 32 (F): -0.161 0.257 1.262 -3.043 -1.616 ----- RESID 33 (L): 1.447 0.317 1.818 0.685 0.140 ----- RESID 34 (E): 2.832 0.156 -0.089 0.126 0.052 ----- RESID 35 (Q): -0.427 0.114 -0.109 -0.064 0.443 ----- RESID 36 (G): 2.141 ----- 0.310 0.210 ----- ----- RESID 37 (K): 1.489 -0.231 -1.428 0.422 -1.989 ----- RESID 38 (H): -0.161 -0.236 0.846 -0.454 -0.503 ----- RESID 39 (V): 0.004 0.118 -0.900 0.272 1.243 ----- RESID 40 (R): 0.912 0.349 0.727 -0.590 1.230 ----- RESID 41 (F): -1.348 0.011 0.721 -0.032 2.545 ----- RESID 42 (R): -4.607 0.462 0.403 -0.372 1.504 ----- RESID 43 (V): 1.006 -0.525 1.687 1.288 -2.225 ----- RESID 44 (F): -1.066 -0.231 -0.342 0.939 -1.292 ----- RESID 45 (L): -1.055 0.231 -1.196 -0.384 0.831 ----- RESID 46 (K): ----- -0.137 ----- -0.840 1.681 ----- RESID 47 (G): ----- ----- ----- 1.762 ----- ----- RESID 48 (R): ----- -0.228 1.874 1.954 -1.638 ----- RESID 49 (E): -0.729 -0.156 0.391 -0.549 1.076 ----- RESID 50 (M): -1.634 -0.169 -1.176 -1.135 0.005 ----- RESID 51 (A): -1.256 0.205 -0.035 -1.015 0.160 ----- RESID 52 (T): -3.472 0.299 1.570 -2.376 -1.216 ----- RESID 53 (P): ----- -0.359 0.378 1.153 -1.411 ----- RESID 54 (E): -0.347 0.110 0.726 -0.270 -1.134 ----- RESID 55 (A): 3.370 0.229 1.685 -0.579 0.519 ----- RESID 56 (G): -1.247 ----- -2.240 -0.210 ----- ----- RESID 57 (V): -0.378 -0.369 -0.900 1.569 0.730 ----- RESID 58 (A): -2.795 0.030 1.091 -0.081 -0.558 ----- RESID 59 (L): -0.510 0.228 -0.516 -0.206 -0.255 ----- RESID 60 (L): -0.450 0.117 -0.351 -0.515 -1.124 ----- RESID 61 (E): 0.910 0.383 0.485 -1.092 -0.491 ----- RESID 62 (K): 0.909 0.047 0.894 0.005 -0.780 ----- RESID 63 (I): 1.537 -0.207 0.287 0.368 -0.564 ----- RESID 64 (W): -1.876 0.386 -0.501 -1.478 0.052 ----- RESID 65 (T): -3.836 -0.033 0.727 0.960 0.850 ----- RESID 66 (M): 0.795 -0.101 0.432 0.060 0.643 ----- RESID 67 (I): -2.417 0.218 0.006 -0.051 1.054 ----- RESID 68 (E): 0.530 -0.706 -1.872 0.093 0.557 ----- RESID 69 (N): -2.698 0.129 0.021 0.039 0.361 ----- RESID 70 (E): 2.416 -0.025 0.766 0.599 1.569 ----- RESID 71 (A): 0.595 0.146 -1.615 -0.444 1.377 ----- RESID 72 (N): -3.386 0.102 -0.538 -0.501 0.555 ----- RESID 73 (R): -5.515 1.078 -0.922 -1.748 2.604 ----- RESID 74 (D): -3.296 0.052 -0.645 -1.073 0.433 ----- RESID 75 (K): -0.492 -0.118 0.614 -0.627 0.643 ----- RESID 76 (E): -4.325 -0.310 -2.012 0.430 -1.641 ----- RESID 77 (P): ----- -0.015 -1.073 0.454 0.150 ----- RESID 78 (N): -2.013 0.081 -1.116 -0.658 -0.147 ----- RESID 79 (F): -1.699 0.345 -0.194 -2.506 0.043 ----- RESID 80 (E): -0.156 -0.258 -0.527 0.833 0.304 ----- RESID 81 (G): 0.962 ----- -0.740 0.066 ----- ----- RESID 82 (R): 1.982 -0.033 -1.125 -0.067 -2.583 ----- RESID 83 (Y): -4.600 0.289 1.217 -0.595 0.721 ----- RESID 84 (V): -4.824 0.137 -0.278 -0.602 0.155 ----- RESID 85 (N): -2.175 -0.045 1.556 0.482 1.724 ----- RESID 86 (M): -2.772 -0.196 -0.960 1.400 2.094 ----- RESID 87 (L): 5.438 -0.001 0.155 0.775 -0.341 ----- RESID 88 (V): 2.424 0.575 -1.467 -1.054 1.146 ----- RESID 89 (T): -9.523 0.318 -0.487 -1.440 -0.295 ----- RESID 90 (P): ----- 0.199 0.920 1.058 -0.426 ----- RESID 91 (K): -0.018 0.024 -0.198 0.041 0.613 ----- RESID 92 (K): -4.451 0.132 0.008 -0.957 -0.137 ----- RESID 93 (A): -0.848 -0.010 0.682 -0.240 0.863 ----- RESID 94 (E): -3.409 0.324 1.417 -0.130 0.646 ----- RESID 95 (G): -2.652 ----- 0.290 0.630 ----- ----- DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 83 Average Difference: 0.689 +/- 2.447 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 91 Average Difference: -0.044 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.920 ppm Count: 88 Average Difference: -0.001 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 91 Average Difference: 0.129 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 86 Average Difference: -0.128 +/- 1.056 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 122.004 1.285 RESID 5 (V): HA 4.019 4.019 3.866 0.153 RESID 5 (V): C 175.799 175.799 174.432 1.367 RESID 5 (V): CA 62.120 62.120 62.534 -0.414 RESID 5 (V): CB 32.757 32.757 31.331 1.426 RESID 6 (I): N 126.794 126.794 125.731 1.063 RESID 6 (I): HA 3.967 3.967 4.244 -0.277 RESID 6 (I): C 175.103 175.103 175.061 0.042 RESID 6 (I): CA 60.227 60.227 59.679 0.548 RESID 6 (I): CB 38.565 38.565 38.370 0.195 RESID 7 (D): N 127.797 127.797 128.299 -0.502 RESID 7 (D): HA 4.544 4.544 4.648 -0.104 RESID 7 (D): C 174.000 174.000 174.810 -0.810 RESID 7 (D): CA 53.591 53.591 53.770 -0.179 RESID 7 (D): CB 42.152 42.152 41.326 0.826 RESID 8 (I): N 122.764 122.764 124.416 -1.652 RESID 8 (I): HA 4.320 4.320 4.334 -0.014 RESID 8 (I): C 176.337 176.337 175.232 1.105 RESID 8 (I): CA 60.176 60.176 59.933 0.243 RESID 8 (I): CB 39.542 39.542 40.777 -1.235 RESID 9 (K): N 127.990 127.990 126.958 1.032 RESID 9 (K): HA 4.322 4.322 4.225 0.097 RESID 9 (K): C 174.759 174.759 175.583 -0.824 RESID 9 (K): CA 52.315 52.315 54.008 -1.693 RESID 9 (K): CB 32.902 32.902 32.154 0.748 RESID 10 (E): N 123.021 123.021 125.259 -2.238 RESID 10 (E): HA 5.135 5.135 4.595 0.540 RESID 10 (E): C 176.215 176.215 175.846 0.369 RESID 10 (E): CA 54.902 54.902 55.217 -0.315 RESID 10 (E): CB 32.037 32.037 29.366 2.671 RESID 11 (I): N 126.526 126.526 127.562 -1.036 RESID 11 (I): HA 4.335 4.335 4.259 0.076 RESID 11 (I): C 174.334 174.334 174.311 0.023 RESID 11 (I): CA 60.310 60.310 60.305 0.005 RESID 11 (I): CB 39.826 39.826 39.415 0.411 RESID 12 (K): N 128.164 128.164 129.789 -1.625 RESID 12 (K): HA 5.345 5.345 5.358 -0.013 RESID 12 (K): C 176.378 176.378 175.301 1.077 RESID 12 (K): CA 55.940 55.940 55.627 0.313 RESID 12 (K): CB 34.056 34.056 33.930 0.126 RESID 13 (L): N 121.881 121.881 124.260 -2.379 RESID 13 (L): HA 4.954 4.954 4.904 0.050 RESID 13 (L): C 175.137 175.137 175.307 -0.170 RESID 13 (L): CA 53.974 53.974 53.331 0.643 RESID 13 (L): CB 46.284 46.284 46.481 -0.197 RESID 14 (S): N 115.759 115.759 111.903 3.856 RESID 14 (S): HA 4.889 4.889 4.907 -0.018 RESID 14 (S): C 173.993 173.993 174.501 -0.508 RESID 14 (S): CA 56.052 56.052 56.628 -0.576 RESID 14 (S): CB 64.775 64.775 66.243 -1.468 RESID 15 (V): N 120.993 120.993 119.087 1.906 RESID 15 (V): HA 3.734 3.734 3.889 -0.155 RESID 15 (V): C 176.964 176.964 177.141 -0.177 RESID 15 (V): CA 65.427 65.427 65.269 0.158 RESID 15 (V): CB 31.785 31.785 31.756 0.029 RESID 16 (K): N 118.897 118.897 119.987 -1.090 RESID 16 (K): HA 4.401 4.401 4.397 0.004 RESID 16 (K): C 175.489 175.489 175.270 0.219 RESID 16 (K): CA 55.155 55.155 55.571 -0.416 RESID 16 (K): CB 30.929 30.929 30.890 0.039 RESID 17 (I): N 122.247 122.247 120.553 1.694 RESID 17 (I): HA 4.185 4.185 4.351 -0.166 RESID 17 (I): C 173.426 173.426 174.596 -1.170 RESID 17 (I): CA 61.276 61.276 60.016 1.260 RESID 17 (I): CB 39.080 39.080 40.822 -1.742 RESID 18 (A): N 129.434 129.434 129.185 0.249 RESID 18 (A): HA 4.479 4.479 4.476 0.003 RESID 18 (A): C 179.130 179.130 178.072 1.058 RESID 18 (A): CA 51.437 51.437 51.837 -0.400 RESID 18 (A): CB 19.909 19.909 19.905 0.004 RESID 19 (Q): HA 3.797 3.797 3.990 -0.193 RESID 19 (Q): CA 59.231 59.231 58.947 0.284 RESID 19 (Q): CB 28.175 28.175 28.562 -0.387 RESID 20 (N): HA 4.430 4.430 4.445 -0.015 RESID 20 (N): C 177.272 177.272 177.346 -0.074 RESID 20 (N): CA 56.184 56.184 56.281 -0.097 RESID 20 (N): CB 37.453 37.453 37.815 -0.362 RESID 21 (D): N 119.132 119.132 120.639 -1.507 RESID 21 (D): HA 4.798 4.798 4.451 0.347 RESID 21 (D): C 178.707 178.707 178.708 -0.001 RESID 21 (D): CA 56.886 56.886 57.108 -0.223 RESID 21 (D): CB 40.665 40.665 40.837 -0.172 RESID 22 (I): N 122.030 122.030 120.564 1.466 RESID 22 (I): HA 3.418 3.418 3.654 -0.236 RESID 22 (I): C 177.454 177.454 177.911 -0.457 RESID 22 (I): CA 66.726 66.726 65.220 1.506 RESID 22 (I): CB 37.566 37.566 37.762 -0.196 RESID 23 (N): N 116.728 116.728 118.822 -2.094 RESID 23 (N): HA 4.213 4.213 4.439 -0.226 RESID 23 (N): C 178.260 178.260 177.892 0.368 RESID 23 (N): CA 56.274 56.274 57.043 -0.769 RESID 23 (N): CB 37.208 37.208 38.682 -1.474 RESID 24 (Y): N 119.864 119.864 121.762 -1.898 RESID 24 (Y): HA 4.293 4.293 4.142 0.151 RESID 24 (Y): C 177.719 177.719 177.378 0.341 RESID 24 (Y): CA 61.048 61.048 61.823 -0.775 RESID 24 (Y): CB 38.283 38.283 38.533 -0.250 RESID 25 (K): N 119.730 119.730 118.654 1.076 RESID 25 (K): HA 4.111 4.111 3.886 0.225 RESID 25 (K): C 179.152 179.152 179.239 -0.087 RESID 25 (K): CA 59.162 59.162 58.681 0.481 RESID 25 (K): CB 32.294 32.294 32.394 -0.100 RESID 26 (V): N 119.387 119.387 116.579 2.808 RESID 26 (V): HA 3.620 3.620 3.838 -0.218 RESID 26 (V): C 177.017 177.017 177.506 -0.489 RESID 26 (V): CA 67.661 67.661 66.468 1.193 RESID 26 (V): CB 31.550 31.550 31.162 0.388 RESID 27 (K): N 120.420 120.420 120.611 -0.191 RESID 27 (K): HA 3.946 3.946 3.923 0.023 RESID 27 (K): C 179.458 179.458 178.731 0.727 RESID 27 (K): CA 59.878 59.878 59.869 0.009 RESID 27 (K): CB 31.848 31.848 32.215 -0.367 RESID 28 (H): N 118.160 118.160 118.261 -0.101 RESID 28 (H): HA 4.187 4.187 4.321 -0.134 RESID 28 (H): C 177.085 177.085 177.583 -0.498 RESID 28 (H): CA 57.885 57.885 58.665 -0.780 RESID 28 (H): CB 29.756 29.756 30.145 -0.389 RESID 29 (A): N 120.579 120.579 122.571 -1.992 RESID 29 (A): HA 3.998 3.998 4.163 -0.165 RESID 29 (A): C 179.299 179.299 179.779 -0.480 RESID 29 (A): CA 55.567 55.567 55.513 0.055 RESID 29 (A): CB 19.449 19.449 18.380 1.069 RESID 30 (L): N 117.262 117.262 118.372 -1.110 RESID 30 (L): HA 4.075 4.075 3.917 0.158 RESID 30 (L): C 180.017 180.017 179.346 0.671 RESID 30 (L): CA 58.232 58.232 58.070 0.162 RESID 30 (L): CB 41.326 41.326 41.679 -0.353 RESID 31 (E): N 120.625 120.625 119.217 1.408 RESID 31 (E): HA 4.068 4.068 3.919 0.149 RESID 31 (E): C 179.572 179.572 178.646 0.926 RESID 31 (E): CA 59.275 59.275 59.187 0.089 RESID 31 (E): CB 28.975 28.975 29.329 -0.354 RESID 32 (F): N 118.245 118.245 116.719 1.526 RESID 32 (F): HA 4.526 4.526 4.409 0.117 RESID 32 (F): C 179.123 179.123 177.180 1.943 RESID 32 (F): CA 58.697 58.697 61.019 -2.322 RESID 32 (F): CB 37.252 37.252 39.378 -2.126 RESID 33 (L): N 121.684 121.684 121.233 0.451 RESID 33 (L): HA 4.591 4.591 4.285 0.306 RESID 33 (L): C 181.655 181.655 179.724 1.931 RESID 33 (L): CA 58.172 58.172 57.637 0.535 RESID 33 (L): CB 41.692 41.692 41.910 -0.218 RESID 34 (E): N 122.046 122.046 117.969 4.077 RESID 34 (E): HA 4.152 4.152 4.111 0.041 RESID 34 (E): C 178.237 178.237 177.880 0.357 RESID 34 (E): CA 59.146 59.146 58.506 0.640 RESID 34 (E): CB 29.234 29.234 28.671 0.563 RESID 35 (Q): N 115.697 115.697 118.135 -2.438 RESID 35 (Q): HA 4.387 4.387 4.237 0.150 RESID 35 (Q): C 176.456 176.456 177.023 -0.567 RESID 35 (Q): CA 55.686 55.686 55.943 -0.257 RESID 35 (Q): CB 29.196 29.196 29.076 0.120 RESID 36 (G): N 108.291 108.291 106.688 1.603 RESID 36 (G): C 174.673 174.673 174.013 0.660 RESID 36 (G): CA 45.527 45.527 45.085 0.442 RESID 37 (K): N 120.464 120.464 119.313 1.151 RESID 37 (K): HA 4.497 4.497 4.862 -0.365 RESID 37 (K): C 174.580 174.580 176.118 -1.538 RESID 37 (K): CA 55.089 55.089 54.827 0.263 RESID 37 (K): CB 32.745 32.745 34.774 -2.029 RESID 38 (H): N 116.878 116.878 116.625 0.253 RESID 38 (H): HA 5.019 5.019 5.276 -0.257 RESID 38 (H): C 175.268 175.268 174.166 1.102 RESID 38 (H): CA 54.150 54.150 54.313 -0.163 RESID 38 (H): CB 32.877 32.877 33.256 -0.379 RESID 39 (V): N 119.782 119.782 119.425 0.357 RESID 39 (V): HA 4.796 4.796 4.671 0.125 RESID 39 (V): C 173.320 173.320 174.171 -0.851 RESID 39 (V): CA 60.766 60.766 60.562 0.204 RESID 39 (V): CB 35.433 35.433 34.130 1.303 RESID 40 (R): N 128.358 128.358 127.161 1.197 RESID 40 (R): HA 5.115 5.115 4.936 0.179 RESID 40 (R): C 175.659 175.659 174.797 0.862 RESID 40 (R): CA 53.822 53.822 54.018 -0.196 RESID 40 (R): CB 33.007 33.007 32.443 0.564 RESID 41 (F): N 126.396 126.396 127.502 -1.106 RESID 41 (F): HA 5.178 5.178 5.433 -0.255 RESID 41 (F): C 176.107 176.107 175.292 0.815 RESID 41 (F): CA 57.696 57.696 57.293 0.403 RESID 41 (F): CB 42.046 42.046 39.850 2.196 RESID 42 (R): N 120.641 120.641 123.980 -3.339 RESID 42 (R): HA 5.539 5.539 4.861 0.678 RESID 42 (R): C 175.010 175.010 174.643 0.367 RESID 42 (R): CA 54.695 54.695 55.021 -0.326 RESID 42 (R): CB 34.374 34.374 32.199 2.175 RESID 43 (V): N 125.565 125.565 125.576 -0.011 RESID 43 (V): HA 4.665 4.665 5.144 -0.479 RESID 43 (V): C 175.325 175.325 173.731 1.594 RESID 43 (V): CA 60.816 60.816 60.319 0.497 RESID 43 (V): CB 32.983 32.983 35.247 -2.264 RESID 44 (F): N 128.291 128.291 130.327 -2.036 RESID 44 (F): HA 4.618 4.618 4.564 0.054 RESID 44 (F): C 174.477 174.477 174.457 0.020 RESID 44 (F): CA 56.148 56.148 55.401 0.747 RESID 44 (F): CB 39.941 39.941 41.285 -1.344 RESID 45 (L): N 128.360 128.360 128.515 -0.155 RESID 45 (L): HA 4.391 4.391 4.268 0.123 RESID 45 (L): C 174.342 174.342 176.468 -2.126 RESID 45 (L): CA 53.586 53.586 54.670 -1.084 RESID 45 (L): CB 41.113 41.113 40.517 0.596 RESID 46 (K): HA 4.092 4.092 4.218 -0.126 RESID 46 (K): CA 55.079 55.079 58.072 -2.994 RESID 46 (K): CB 34.295 34.295 33.102 1.194 RESID 47 (G): CA 46.813 46.813 44.125 2.688 RESID 48 (R): HA 4.200 4.200 3.719 0.481 RESID 48 (R): C 178.069 178.069 177.059 1.010 RESID 48 (R): CA 57.862 57.862 58.544 -0.682 RESID 48 (R): CB 29.444 29.444 29.033 0.411 RESID 49 (E): N 119.779 119.779 118.089 1.690 RESID 49 (E): HA 4.053 4.053 3.966 0.087 RESID 49 (E): C 178.227 178.227 178.207 0.020 RESID 49 (E): CA 57.436 57.436 59.228 -1.792 RESID 49 (E): CB 29.745 29.745 29.097 0.648 RESID 50 (M): N 116.370 116.370 117.022 -0.652 RESID 50 (M): HA 4.024 4.024 4.112 -0.088 RESID 50 (M): C 175.912 175.912 176.876 -0.964 RESID 50 (M): CA 56.664 56.664 57.163 -0.499 RESID 50 (M): CB 32.033 32.033 32.194 -0.161 RESID 51 (A): N 118.880 118.880 120.234 -1.354 RESID 51 (A): HA 4.344 4.344 4.261 0.083 RESID 51 (A): C 177.746 177.746 177.600 0.146 RESID 51 (A): CA 52.391 52.391 53.071 -0.680 RESID 51 (A): CB 19.443 19.443 19.560 -0.117 RESID 52 (T): N 108.299 108.299 114.277 -5.978 RESID 52 (T): HA 4.869 4.869 4.551 0.318 RESID 52 (T): C 173.933 173.933 172.541 1.392 RESID 52 (T): CA 57.554 57.554 59.607 -2.053 RESID 52 (T): CB 69.479 69.479 69.877 -0.398 RESID 53 (P): HA 3.931 3.931 4.141 -0.210 RESID 53 (P): C 178.185 178.185 178.179 0.006 RESID 53 (P): CA 65.019 65.019 64.187 0.832 RESID 53 (P): CB 30.516 30.516 31.683 -1.167 RESID 54 (E): N 120.653 120.653 119.080 1.573 RESID 54 (E): HA 4.016 4.016 4.027 -0.011 RESID 54 (E): C 178.608 178.608 177.907 0.701 RESID 54 (E): CA 59.472 59.472 59.291 0.181 RESID 54 (E): CB 27.419 27.419 29.240 -1.821 RESID 55 (A): N 124.380 124.380 120.599 3.781 RESID 55 (A): HA 4.323 4.323 4.131 0.192 RESID 55 (A): C 181.502 181.502 179.724 1.778 RESID 55 (A): CA 54.780 54.780 54.958 -0.178 RESID 55 (A): CB 18.401 18.401 18.087 0.313 RESID 56 (G): N 105.673 105.673 107.189 -1.516 RESID 56 (G): C 174.278 174.278 176.227 -1.949 RESID 56 (G): CA 46.879 46.879 46.977 -0.098 RESID 57 (V): N 122.685 122.685 122.830 -0.145 RESID 57 (V): HA 3.322 3.322 3.612 -0.290 RESID 57 (V): C 177.134 177.134 177.669 -0.535 RESID 57 (V): CA 67.396 67.396 66.220 1.176 RESID 57 (V): CB 31.769 31.769 31.600 0.169 RESID 58 (A): N 119.580 119.580 123.004 -3.424 RESID 58 (A): HA 4.094 4.094 4.091 0.003 RESID 58 (A): C 180.788 180.788 179.744 1.044 RESID 58 (A): CA 55.053 55.053 55.007 0.046 RESID 58 (A): CB 17.854 17.854 18.560 -0.706 RESID 59 (L): N 119.723 119.723 120.340 -0.617 RESID 59 (L): HA 4.258 4.258 4.004 0.254 RESID 59 (L): C 178.024 178.024 178.624 -0.600 RESID 59 (L): CA 57.710 57.710 58.096 -0.386 RESID 59 (L): CB 41.701 41.701 41.967 -0.266 RESID 60 (L): N 117.978 117.978 118.671 -0.693 RESID 60 (L): HA 3.857 3.857 3.745 0.112 RESID 60 (L): C 178.851 178.851 179.157 -0.306 RESID 60 (L): CA 57.644 57.644 58.148 -0.504 RESID 60 (L): CB 40.288 40.288 41.397 -1.109 RESID 61 (E): N 119.906 119.906 119.585 0.321 RESID 61 (E): HA 4.491 4.491 4.053 0.438 RESID 61 (E): C 179.519 179.519 178.937 0.582 RESID 61 (E): CA 58.742 58.742 59.716 -0.974 RESID 61 (E): CB 28.813 28.813 29.386 -0.573 RESID 62 (K): N 122.015 122.015 120.667 1.348 RESID 62 (K): HA 4.128 4.128 4.066 0.062 RESID 62 (K): C 179.843 179.843 178.989 0.854 RESID 62 (K): CA 59.337 59.337 59.308 0.029 RESID 62 (K): CB 31.647 31.647 32.423 -0.776 RESID 63 (I): N 120.882 120.882 119.176 1.706 RESID 63 (I): HA 3.496 3.496 3.719 -0.223 RESID 63 (I): C 177.761 177.761 178.110 -0.349 RESID 63 (I): CA 65.182 65.182 64.830 0.352 RESID 63 (I): CB 37.386 37.386 37.913 -0.527 RESID 64 (W): N 120.279 120.279 122.245 -1.966 RESID 64 (W): HA 4.484 4.484 4.159 0.325 RESID 64 (W): C 177.056 177.056 177.427 -0.371 RESID 64 (W): CA 59.094 59.094 60.306 -1.212 RESID 64 (W): CB 29.635 29.635 29.887 -0.252 RESID 65 (T): N 109.483 109.483 113.645 -4.162 RESID 65 (T): HA 3.744 3.744 3.780 -0.036 RESID 65 (T): C 176.224 176.224 175.744 0.480 RESID 65 (T): CA 65.568 65.568 65.476 0.092 RESID 65 (T): CB 69.308 69.308 68.515 0.793 RESID 66 (M): N 117.791 117.791 117.251 0.540 RESID 66 (M): HA 4.110 4.110 4.388 -0.278 RESID 66 (M): C 177.782 177.782 176.911 0.871 RESID 66 (M): CA 58.304 58.304 57.871 0.433 RESID 66 (M): CB 34.040 34.040 33.925 0.115 RESID 67 (I): N 109.871 109.871 111.434 -1.563 RESID 67 (I): HA 4.642 4.642 4.358 0.284 RESID 67 (I): C 176.713 176.713 175.864 0.849 RESID 67 (I): CA 61.174 61.174 59.936 1.238 RESID 67 (I): CB 39.813 39.813 37.892 1.921 RESID 68 (E): N 121.972 121.972 118.795 3.177 RESID 68 (E): HA 2.748 2.748 2.787 -0.039 RESID 68 (E): C 175.855 175.855 175.553 0.302 RESID 68 (E): CA 58.291 58.291 56.693 1.599 RESID 68 (E): CB 28.492 28.492 28.265 0.227 RESID 69 (N): N 114.338 114.338 117.834 -3.496 RESID 69 (N): HA 4.580 4.580 4.444 0.136 RESID 69 (N): C 175.904 175.904 175.816 0.088 RESID 69 (N): CA 54.597 54.597 53.613 0.984 RESID 69 (N): CB 38.323 38.323 38.433 -0.110 RESID 70 (E): N 116.936 116.936 115.064 1.872 RESID 70 (E): HA 4.548 4.548 3.911 0.637 RESID 70 (E): C 174.941 174.941 174.899 0.042 RESID 70 (E): CA 55.983 55.983 57.707 -1.724 RESID 70 (E): CB 31.348 31.348 28.120 3.228 RESID 71 (A): N 122.966 122.966 120.571 2.395 RESID 71 (A): HA 5.246 5.246 5.238 0.008 RESID 71 (A): C 173.907 173.907 176.053 -2.146 RESID 71 (A): CA 50.818 50.818 50.449 0.369 RESID 71 (A): CB 24.060 24.060 23.026 1.034 RESID 72 (N): N 115.820 115.820 117.561 -1.741 RESID 72 (N): HA 5.441 5.441 5.335 0.106 RESID 72 (N): C 174.137 174.137 173.395 0.742 RESID 72 (N): CA 51.659 51.659 52.680 -1.021 RESID 72 (N): CB 42.186 42.186 42.122 0.064 RESID 73 (R): N 118.340 118.340 121.065 -2.725 RESID 73 (R): HA 4.778 4.778 4.219 0.559 RESID 73 (R): C 174.674 174.674 175.085 -0.411 RESID 73 (R): CA 54.869 54.869 56.293 -1.424 RESID 73 (R): CB 32.125 32.125 29.981 2.144 RESID 74 (D): N 124.007 124.007 124.856 -0.849 RESID 74 (D): HA 4.542 4.542 4.473 0.069 RESID 74 (D): C 175.935 175.935 175.796 0.139 RESID 74 (D): CA 55.397 55.397 55.707 -0.310 RESID 74 (D): CB 42.220 42.220 41.745 0.475 RESID 75 (K): N 116.482 116.482 117.384 -0.902 RESID 75 (K): HA 4.445 4.445 4.418 0.027 RESID 75 (K): C 175.135 175.135 174.277 0.858 RESID 75 (K): CA 54.785 54.785 55.303 -0.518 RESID 75 (K): CB 35.475 35.475 35.566 -0.091 RESID 76 (E): N 120.126 120.126 122.197 -2.071 RESID 76 (E): HA 3.908 3.908 4.549 -0.641 RESID 76 (E): C 173.204 173.204 174.714 -1.510 RESID 76 (E): CA 55.524 55.524 53.706 1.819 RESID 76 (E): CB 27.511 27.511 29.481 -1.970 RESID 77 (P): HA 4.777 4.777 5.016 -0.239 RESID 77 (P): C 174.933 174.933 176.081 -1.148 RESID 77 (P): CA 63.422 63.422 62.882 0.540 RESID 77 (P): CB 32.391 32.391 32.002 0.389 RESID 78 (N): N 119.292 119.292 121.120 -1.828 RESID 78 (N): HA 5.093 5.093 4.897 0.196 RESID 78 (N): C 172.876 172.876 173.174 -0.298 RESID 78 (N): CA 51.928 51.928 51.991 -0.063 RESID 78 (N): CB 42.017 42.017 41.520 0.497 RESID 79 (F): N 125.023 125.023 124.203 0.820 RESID 79 (F): HA 5.423 5.423 5.262 0.161 RESID 79 (F): C 174.552 174.552 174.728 -0.176 RESID 79 (F): CA 55.210 55.210 57.480 -2.270 RESID 79 (F): CB 40.109 40.109 40.014 0.095 RESID 80 (E): N 128.920 128.920 128.020 0.900 RESID 80 (E): HA 4.208 4.208 4.332 -0.124 RESID 80 (E): C 175.538 175.538 175.817 -0.279 RESID 80 (E): CA 55.724 55.724 55.832 -0.108 RESID 80 (E): CB 32.135 32.135 31.825 0.310 RESID 81 (G): N 116.695 116.695 116.030 0.665 RESID 81 (G): C 173.950 173.950 174.184 -0.234 RESID 81 (G): CA 46.967 46.967 45.780 1.187 RESID 82 (R): N 124.481 124.481 111.290 13.191 RESID 82 (R): HA 4.539 4.539 3.324 1.215 RESID 82 (R): C 173.437 173.437 173.876 -0.439 RESID 82 (R): CA 55.156 55.156 57.125 -1.969 RESID 82 (R): CB 30.255 30.255 28.128 2.127 RESID 83 (Y): N 114.539 114.539 116.348 -1.809 RESID 83 (Y): HA 5.948 5.948 5.308 0.640 RESID 83 (Y): C 175.909 175.909 175.314 0.595 RESID 83 (Y): CA 56.057 56.057 56.800 -0.743 RESID 83 (Y): CB 42.999 42.999 41.690 1.309 RESID 84 (V): N 118.812 118.812 123.374 -4.562 RESID 84 (V): HA 4.867 4.867 4.833 0.034 RESID 84 (V): C 174.982 174.982 175.450 -0.468 RESID 84 (V): CA 61.235 61.235 60.885 0.351 RESID 84 (V): CB 32.491 32.491 31.082 1.409 RESID 85 (N): N 124.630 124.630 124.810 -0.180 RESID 85 (N): HA 6.004 6.004 6.061 -0.057 RESID 85 (N): C 175.392 175.392 173.975 1.417 RESID 85 (N): CA 52.596 52.596 51.078 1.518 RESID 85 (N): CB 44.206 44.206 42.215 1.991 RESID 86 (M): N 118.969 118.969 120.513 -1.544 RESID 86 (M): HA 4.640 4.640 4.860 -0.220 RESID 86 (M): C 172.378 172.378 173.611 -1.233 RESID 86 (M): CA 56.158 56.158 55.149 1.009 RESID 86 (M): CB 39.138 39.138 36.881 2.257 RESID 87 (L): N 131.886 131.886 125.658 6.228 RESID 87 (L): HA 5.381 5.381 5.374 0.007 RESID 87 (L): C 176.003 176.003 176.103 -0.100 RESID 87 (L): CA 54.130 54.130 53.098 1.032 RESID 87 (L): CB 44.473 44.473 44.645 -0.172 RESID 88 (V): N 121.165 121.165 118.307 2.858 RESID 88 (V): HA 5.510 5.510 4.969 0.541 RESID 88 (V): C 173.666 173.666 175.056 -1.390 RESID 88 (V): CA 58.600 58.600 59.885 -1.285 RESID 88 (V): CB 34.793 34.793 34.496 0.297 RESID 89 (T): N 111.786 111.786 120.398 -8.612 RESID 89 (T): HA 4.720 4.720 4.692 0.028 RESID 89 (T): C 171.898 171.898 172.427 -0.529 RESID 89 (T): CA 57.985 57.985 59.019 -1.034 RESID 89 (T): CB 69.113 69.113 70.305 -1.192 RESID 90 (P): HA 4.583 4.583 4.759 -0.176 RESID 90 (P): C 177.403 177.403 176.595 0.808 RESID 90 (P): CA 63.531 63.531 62.215 1.316 RESID 90 (P): CB 32.043 32.043 32.453 -0.410 RESID 91 (K): N 123.696 123.696 121.085 2.611 RESID 91 (K): HA 4.111 4.111 4.180 -0.069 RESID 91 (K): C 176.568 176.568 177.070 -0.502 RESID 91 (K): CA 57.208 57.208 56.947 0.261 RESID 91 (K): CB 33.183 33.183 32.902 0.281 RESID 92 (K): N 122.054 122.054 125.058 -3.004 RESID 92 (K): HA 4.316 4.316 4.086 0.230 RESID 92 (K): C 175.956 175.956 176.317 -0.361 RESID 92 (K): CA 55.942 55.942 56.355 -0.413 RESID 92 (K): CB 33.000 33.000 31.515 1.485 RESID 93 (A): N 126.278 126.278 127.122 -0.844 RESID 93 (A): HA 4.341 4.341 4.154 0.187 RESID 93 (A): C 177.592 177.592 177.239 0.353 RESID 93 (A): CA 52.279 52.279 54.107 -1.828 RESID 93 (A): CB 19.332 19.332 19.480 -0.148 RESID 94 (E): N 120.522 120.522 119.158 1.364 RESID 94 (E): HA 4.284 4.284 4.420 -0.136 RESID 94 (E): C 177.041 177.041 175.994 1.047 RESID 94 (E): CA 56.606 56.606 55.385 1.221 RESID 94 (E): CB 30.353 30.353 30.980 -0.626 RESID 95 (G): N 109.755 109.755 113.699 -3.944 RESID 95 (G): C 173.939 173.939 173.628 0.311 RESID 95 (G): CA 45.168 45.168 44.832 0.336 N HA C CA CB H RESID 6 (I): 1.063 -0.277 0.042 0.548 0.195 ----- RESID 7 (D): -0.502 -0.104 -0.810 -0.179 0.826 ----- RESID 8 (I): -1.652 -0.014 1.105 0.243 -1.235 ----- RESID 9 (K): 1.032 0.097 -0.824 -1.693 0.748 ----- RESID 10 (E): -2.238 0.540 0.369 -0.315 2.671 ----- RESID 11 (I): -1.036 0.076 0.023 0.005 0.411 ----- RESID 12 (K): -1.625 -0.013 1.077 0.313 0.126 ----- RESID 13 (L): -2.379 0.050 -0.170 0.643 -0.197 ----- RESID 14 (S): 3.856 -0.018 -0.508 -0.576 -1.468 ----- RESID 15 (V): 1.906 -0.155 -0.177 0.158 0.029 ----- RESID 16 (K): -1.090 0.004 0.219 -0.416 0.039 ----- RESID 17 (I): 1.694 -0.166 -1.170 1.260 -1.742 ----- RESID 18 (A): 0.249 0.003 1.058 -0.400 0.004 ----- RESID 19 (Q): ----- -0.193 ----- 0.284 -0.387 ----- RESID 20 (N): ----- -0.015 -0.074 -0.097 -0.362 ----- RESID 21 (D): -1.507 0.347 -0.001 -0.223 -0.172 ----- RESID 22 (I): 1.466 -0.236 -0.457 1.506 -0.196 ----- RESID 23 (N): -2.094 -0.226 0.368 -0.769 -1.474 ----- RESID 24 (Y): -1.898 0.151 0.341 -0.775 -0.250 ----- RESID 25 (K): 1.076 0.225 -0.087 0.481 -0.100 ----- RESID 26 (V): 2.808 -0.218 -0.489 1.193 0.388 ----- RESID 27 (K): -0.191 0.023 0.727 0.009 -0.367 ----- RESID 28 (H): -0.101 -0.134 -0.498 -0.780 -0.389 ----- RESID 29 (A): -1.992 -0.165 -0.480 0.055 1.069 ----- RESID 30 (L): -1.110 0.158 0.671 0.162 -0.353 ----- RESID 31 (E): 1.408 0.149 0.926 0.089 -0.354 ----- RESID 32 (F): 1.526 0.117 1.943 -2.322 -2.126 ----- RESID 33 (L): 0.451 0.306 1.931 0.535 -0.218 ----- RESID 34 (E): 4.077 0.041 0.357 0.640 0.563 ----- RESID 35 (Q): -2.438 0.150 -0.567 -0.257 0.120 ----- RESID 36 (G): 1.603 ----- 0.660 0.442 ----- ----- RESID 37 (K): 1.151 -0.365 -1.538 0.263 -2.029 ----- RESID 38 (H): 0.253 -0.257 1.102 -0.163 -0.379 ----- RESID 39 (V): 0.357 0.125 -0.851 0.204 1.303 ----- RESID 40 (R): 1.197 0.179 0.862 -0.196 0.564 ----- RESID 41 (F): -1.106 -0.255 0.815 0.403 2.196 ----- RESID 42 (R): -3.339 0.678 0.367 -0.326 2.175 ----- RESID 43 (V): -0.011 -0.479 1.594 0.497 -2.264 ----- RESID 44 (F): -2.036 0.054 0.020 0.747 -1.344 ----- RESID 45 (L): -0.155 0.123 -2.126 -1.084 0.596 ----- RESID 46 (K): ----- -0.126 ----- -2.994 1.194 ----- RESID 47 (G): ----- ----- ----- 2.688 ----- ----- RESID 48 (R): ----- 0.481 1.010 -0.682 0.411 ----- RESID 49 (E): 1.690 0.087 0.020 -1.792 0.648 ----- RESID 50 (M): -0.652 -0.088 -0.964 -0.499 -0.161 ----- RESID 51 (A): -1.354 0.083 0.146 -0.680 -0.117 ----- RESID 52 (T): -5.978 0.318 1.392 -2.053 -0.398 ----- RESID 53 (P): ----- -0.210 0.006 0.832 -1.167 ----- RESID 54 (E): 1.573 -0.011 0.701 0.181 -1.821 ----- RESID 55 (A): 3.781 0.192 1.778 -0.178 0.313 ----- RESID 56 (G): -1.516 ----- -1.949 -0.098 ----- ----- RESID 57 (V): -0.145 -0.290 -0.535 1.176 0.169 ----- RESID 58 (A): -3.424 0.003 1.044 0.046 -0.706 ----- RESID 59 (L): -0.617 0.254 -0.600 -0.386 -0.266 ----- RESID 60 (L): -0.693 0.112 -0.306 -0.504 -1.109 ----- RESID 61 (E): 0.321 0.438 0.582 -0.974 -0.573 ----- RESID 62 (K): 1.348 0.062 0.854 0.029 -0.776 ----- RESID 63 (I): 1.706 -0.223 -0.349 0.352 -0.527 ----- RESID 64 (W): -1.966 0.325 -0.371 -1.212 -0.252 ----- RESID 65 (T): -4.162 -0.036 0.480 0.092 0.793 ----- RESID 66 (M): 0.540 -0.278 0.871 0.433 0.115 ----- RESID 67 (I): -1.563 0.284 0.849 1.238 1.921 ----- RESID 68 (E): 3.177 -0.039 0.302 1.599 0.227 ----- RESID 69 (N): -3.496 0.136 0.088 0.984 -0.110 ----- RESID 70 (E): 1.872 0.637 0.042 -1.724 3.228 ----- RESID 71 (A): 2.395 0.008 -2.146 0.369 1.034 ----- RESID 72 (N): -1.741 0.106 0.742 -1.021 0.064 ----- RESID 73 (R): -2.725 0.559 -0.411 -1.424 2.144 ----- RESID 74 (D): -0.849 0.069 0.139 -0.310 0.475 ----- RESID 75 (K): -0.902 0.027 0.858 -0.518 -0.091 ----- RESID 76 (E): -2.071 -0.641 -1.510 1.819 -1.970 ----- RESID 77 (P): ----- -0.239 -1.148 0.540 0.389 ----- RESID 78 (N): -1.828 0.196 -0.298 -0.063 0.497 ----- RESID 79 (F): 0.820 0.161 -0.176 -2.270 0.095 ----- RESID 80 (E): 0.900 -0.124 -0.279 -0.108 0.310 ----- RESID 81 (G): 0.665 ----- -0.234 1.187 ----- ----- RESID 82 (R): 13.191 1.215 -0.439 -1.969 2.127 ----- RESID 83 (Y): -1.809 0.640 0.595 -0.743 1.309 ----- RESID 84 (V): -4.562 0.034 -0.468 0.351 1.409 ----- RESID 85 (N): -0.180 -0.057 1.417 1.518 1.991 ----- RESID 86 (M): -1.544 -0.220 -1.233 1.009 2.257 ----- RESID 87 (L): 6.228 0.007 -0.100 1.032 -0.172 ----- RESID 88 (V): 2.858 0.541 -1.390 -1.285 0.297 ----- RESID 89 (T): -8.612 0.028 -0.529 -1.034 -1.192 ----- RESID 90 (P): ----- -0.176 0.808 1.316 -0.410 ----- RESID 91 (K): 2.611 -0.069 -0.502 0.261 0.281 ----- RESID 92 (K): -3.004 0.230 -0.361 -0.413 1.485 ----- RESID 93 (A): -0.844 0.187 0.353 -1.828 -0.148 ----- RESID 94 (E): 1.364 -0.136 1.047 1.221 -0.626 ----- RESID 95 (G): -3.944 ----- 0.311 0.336 ----- ----- DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 83 Average Difference: 0.159 +/- 2.766 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 91 Average Difference: -0.067 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 88 Average Difference: -0.082 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 91 Average Difference: 0.071 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 86 Average Difference: -0.124 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 123.454 -0.165 RESID 5 (V): HA 4.019 4.019 4.381 -0.362 RESID 5 (V): C 175.799 175.799 174.937 0.862 RESID 5 (V): CA 62.120 62.120 62.619 -0.499 RESID 5 (V): CB 32.757 32.757 32.181 0.576 RESID 6 (I): N 126.794 126.794 126.767 0.027 RESID 6 (I): HA 3.967 3.967 4.282 -0.315 RESID 6 (I): C 175.103 175.103 174.861 0.242 RESID 6 (I): CA 60.227 60.227 60.878 -0.651 RESID 6 (I): CB 38.565 38.565 38.608 -0.043 RESID 7 (D): N 127.797 127.797 128.374 -0.577 RESID 7 (D): HA 4.544 4.544 4.738 -0.194 RESID 7 (D): C 174.000 174.000 175.035 -1.035 RESID 7 (D): CA 53.591 53.591 53.184 0.407 RESID 7 (D): CB 42.152 42.152 41.586 0.566 RESID 8 (I): N 122.764 122.764 125.759 -2.995 RESID 8 (I): HA 4.320 4.320 3.987 0.333 RESID 8 (I): C 176.337 176.337 175.799 0.538 RESID 8 (I): CA 60.176 60.176 61.176 -1.000 RESID 8 (I): CB 39.542 39.542 38.689 0.853 RESID 9 (K): N 127.990 127.990 128.535 -0.545 RESID 9 (K): HA 4.322 4.322 4.373 -0.051 RESID 9 (K): C 174.759 174.759 174.852 -0.093 RESID 9 (K): CA 52.315 52.315 54.450 -2.135 RESID 9 (K): CB 32.902 32.902 33.208 -0.305 RESID 10 (E): N 123.021 123.021 122.752 0.269 RESID 10 (E): HA 5.135 5.135 4.848 0.287 RESID 10 (E): C 176.215 176.215 175.670 0.545 RESID 10 (E): CA 54.902 54.902 55.232 -0.330 RESID 10 (E): CB 32.037 32.037 31.128 0.909 RESID 11 (I): N 126.526 126.526 126.844 -0.318 RESID 11 (I): HA 4.335 4.335 4.143 0.192 RESID 11 (I): C 174.334 174.334 174.803 -0.469 RESID 11 (I): CA 60.310 60.310 60.576 -0.266 RESID 11 (I): CB 39.826 39.826 39.198 0.628 RESID 12 (K): N 128.164 128.164 128.914 -0.750 RESID 12 (K): HA 5.345 5.345 5.584 -0.239 RESID 12 (K): C 176.378 176.378 175.601 0.777 RESID 12 (K): CA 55.940 55.940 55.697 0.243 RESID 12 (K): CB 34.056 34.056 34.104 -0.048 RESID 13 (L): N 121.881 121.881 125.522 -3.641 RESID 13 (L): HA 4.954 4.954 4.894 0.060 RESID 13 (L): C 175.137 175.137 175.392 -0.255 RESID 13 (L): CA 53.974 53.974 53.781 0.194 RESID 13 (L): CB 46.284 46.284 46.516 -0.232 RESID 14 (S): N 115.759 115.759 113.403 2.356 RESID 14 (S): HA 4.889 4.889 5.128 -0.239 RESID 14 (S): C 173.993 173.993 174.648 -0.655 RESID 14 (S): CA 56.052 56.052 56.898 -0.846 RESID 14 (S): CB 64.775 64.775 66.157 -1.382 RESID 15 (V): N 120.993 120.993 121.315 -0.322 RESID 15 (V): HA 3.734 3.734 3.817 -0.083 RESID 15 (V): C 176.964 176.964 177.098 -0.134 RESID 15 (V): CA 65.427 65.427 65.018 0.409 RESID 15 (V): CB 31.785 31.785 31.865 -0.080 RESID 16 (K): N 118.897 118.897 118.550 0.347 RESID 16 (K): HA 4.401 4.401 4.360 0.041 RESID 16 (K): C 175.489 175.489 175.162 0.327 RESID 16 (K): CA 55.155 55.155 55.718 -0.563 RESID 16 (K): CB 30.929 30.929 29.879 1.050 RESID 17 (I): N 122.247 122.247 121.160 1.087 RESID 17 (I): HA 4.185 4.185 4.248 -0.063 RESID 17 (I): C 173.426 173.426 175.302 -1.876 RESID 17 (I): CA 61.276 61.276 60.583 0.693 RESID 17 (I): CB 39.080 39.080 39.728 -0.648 RESID 18 (A): N 129.434 129.434 129.823 -0.389 RESID 18 (A): HA 4.479 4.479 4.449 0.030 RESID 18 (A): C 179.130 179.130 178.402 0.728 RESID 18 (A): CA 51.437 51.437 51.824 -0.387 RESID 18 (A): CB 19.909 19.909 19.829 0.080 RESID 19 (Q): HA 3.797 3.797 4.003 -0.206 RESID 19 (Q): CA 59.231 59.231 59.547 -0.316 RESID 19 (Q): CB 28.175 28.175 28.702 -0.527 RESID 20 (N): HA 4.430 4.430 4.501 -0.071 RESID 20 (N): C 177.272 177.272 177.349 -0.077 RESID 20 (N): CA 56.184 56.184 56.117 0.067 RESID 20 (N): CB 37.453 37.453 38.025 -0.572 RESID 21 (D): N 119.132 119.132 120.017 -0.885 RESID 21 (D): HA 4.798 4.798 4.506 0.292 RESID 21 (D): C 178.707 178.707 178.620 0.087 RESID 21 (D): CA 56.886 56.886 56.993 -0.107 RESID 21 (D): CB 40.665 40.665 40.722 -0.057 RESID 22 (I): N 122.030 122.030 119.861 2.169 RESID 22 (I): HA 3.418 3.418 3.616 -0.198 RESID 22 (I): C 177.454 177.454 177.965 -0.511 RESID 22 (I): CA 66.726 66.726 65.618 1.108 RESID 22 (I): CB 37.566 37.566 37.728 -0.162 RESID 23 (N): N 116.728 116.728 118.442 -1.714 RESID 23 (N): HA 4.213 4.213 4.439 -0.226 RESID 23 (N): C 178.260 178.260 177.931 0.329 RESID 23 (N): CA 56.274 56.274 56.896 -0.622 RESID 23 (N): CB 37.208 37.208 38.569 -1.361 RESID 24 (Y): N 119.864 119.864 121.929 -2.065 RESID 24 (Y): HA 4.293 4.293 4.205 0.088 RESID 24 (Y): C 177.719 177.719 177.659 0.060 RESID 24 (Y): CA 61.048 61.048 62.418 -1.370 RESID 24 (Y): CB 38.283 38.283 38.735 -0.452 RESID 25 (K): N 119.730 119.730 119.728 0.002 RESID 25 (K): HA 4.111 4.111 4.016 0.095 RESID 25 (K): C 179.152 179.152 179.136 0.016 RESID 25 (K): CA 59.162 59.162 59.909 -0.747 RESID 25 (K): CB 32.294 32.294 32.751 -0.457 RESID 26 (V): N 119.387 119.387 119.891 -0.504 RESID 26 (V): HA 3.620 3.620 3.812 -0.192 RESID 26 (V): C 177.017 177.017 177.702 -0.685 RESID 26 (V): CA 67.661 67.661 66.764 0.897 RESID 26 (V): CB 31.550 31.550 31.579 -0.029 RESID 27 (K): N 120.420 120.420 119.754 0.666 RESID 27 (K): HA 3.946 3.946 3.922 0.024 RESID 27 (K): C 179.458 179.458 178.915 0.543 RESID 27 (K): CA 59.878 59.878 59.543 0.335 RESID 27 (K): CB 31.848 31.848 32.330 -0.482 RESID 28 (H): N 118.160 118.160 118.496 -0.336 RESID 28 (H): HA 4.187 4.187 4.269 -0.082 RESID 28 (H): C 177.085 177.085 177.394 -0.309 RESID 28 (H): CA 57.885 57.885 59.716 -1.831 RESID 28 (H): CB 29.756 29.756 29.919 -0.163 RESID 29 (A): N 120.579 120.579 121.631 -1.052 RESID 29 (A): HA 3.998 3.998 4.357 -0.359 RESID 29 (A): C 179.299 179.299 179.407 -0.108 RESID 29 (A): CA 55.567 55.567 55.246 0.321 RESID 29 (A): CB 19.449 19.449 18.259 1.190 RESID 30 (L): N 117.262 117.262 117.793 -0.531 RESID 30 (L): HA 4.075 4.075 3.978 0.097 RESID 30 (L): C 180.017 180.017 179.099 0.918 RESID 30 (L): CA 58.232 58.232 57.812 0.420 RESID 30 (L): CB 41.326 41.326 41.583 -0.257 RESID 31 (E): N 120.625 120.625 119.342 1.283 RESID 31 (E): HA 4.068 4.068 3.927 0.141 RESID 31 (E): C 179.572 179.572 179.241 0.331 RESID 31 (E): CA 59.275 59.275 59.060 0.215 RESID 31 (E): CB 28.975 28.975 29.151 -0.176 RESID 32 (F): N 118.245 118.245 118.692 -0.447 RESID 32 (F): HA 4.526 4.526 4.242 0.284 RESID 32 (F): C 179.123 179.123 177.648 1.475 RESID 32 (F): CA 58.697 58.697 61.814 -3.117 RESID 32 (F): CB 37.252 37.252 38.813 -1.561 RESID 33 (L): N 121.684 121.684 120.230 1.454 RESID 33 (L): HA 4.591 4.591 4.237 0.354 RESID 33 (L): C 181.655 181.655 179.923 1.732 RESID 33 (L): CA 58.172 58.172 57.492 0.680 RESID 33 (L): CB 41.692 41.692 41.620 0.073 RESID 34 (E): N 122.046 122.046 115.933 6.113 RESID 34 (E): HA 4.152 4.152 4.058 0.094 RESID 34 (E): C 178.237 178.237 177.571 0.666 RESID 34 (E): CA 59.146 59.146 58.569 0.577 RESID 34 (E): CB 29.234 29.234 28.892 0.342 RESID 35 (Q): N 115.697 115.697 114.904 0.793 RESID 35 (Q): HA 4.387 4.387 4.363 0.024 RESID 35 (Q): C 176.456 176.456 177.048 -0.592 RESID 35 (Q): CA 55.686 55.686 55.170 0.516 RESID 35 (Q): CB 29.196 29.196 29.346 -0.150 RESID 36 (G): N 108.291 108.291 106.629 1.662 RESID 36 (G): C 174.673 174.673 174.083 0.590 RESID 36 (G): CA 45.527 45.527 45.468 0.059 RESID 37 (K): N 120.464 120.464 118.975 1.489 RESID 37 (K): HA 4.497 4.497 4.614 -0.117 RESID 37 (K): C 174.580 174.580 175.057 -0.477 RESID 37 (K): CA 55.089 55.089 54.136 0.953 RESID 37 (K): CB 32.745 32.745 35.304 -2.559 RESID 38 (H): N 116.878 116.878 117.721 -0.843 RESID 38 (H): HA 5.019 5.019 4.823 0.196 RESID 38 (H): C 175.268 175.268 174.312 0.956 RESID 38 (H): CA 54.150 54.150 56.051 -1.901 RESID 38 (H): CB 32.877 32.877 32.633 0.244 RESID 39 (V): N 119.782 119.782 121.007 -1.225 RESID 39 (V): HA 4.796 4.796 4.543 0.253 RESID 39 (V): C 173.320 173.320 174.118 -0.798 RESID 39 (V): CA 60.766 60.766 60.739 0.027 RESID 39 (V): CB 35.433 35.433 33.340 2.093 RESID 40 (R): N 128.358 128.358 127.315 1.043 RESID 40 (R): HA 5.115 5.115 4.847 0.268 RESID 40 (R): C 175.659 175.659 174.944 0.715 RESID 40 (R): CA 53.822 53.822 53.941 -0.120 RESID 40 (R): CB 33.007 33.007 32.297 0.710 RESID 41 (F): N 126.396 126.396 127.458 -1.062 RESID 41 (F): HA 5.178 5.178 5.028 0.150 RESID 41 (F): C 176.107 176.107 175.205 0.902 RESID 41 (F): CA 57.696 57.696 58.006 -0.310 RESID 41 (F): CB 42.046 42.046 39.182 2.864 RESID 42 (R): N 120.641 120.641 124.230 -3.589 RESID 42 (R): HA 5.539 5.539 5.340 0.199 RESID 42 (R): C 175.010 175.010 174.704 0.306 RESID 42 (R): CA 54.695 54.695 54.727 -0.032 RESID 42 (R): CB 34.374 34.374 33.443 0.931 RESID 43 (V): N 125.565 125.565 123.342 2.223 RESID 43 (V): HA 4.665 4.665 5.079 -0.414 RESID 43 (V): C 175.325 175.325 173.493 1.832 RESID 43 (V): CA 60.816 60.816 59.758 1.058 RESID 43 (V): CB 32.983 32.983 35.307 -2.324 RESID 44 (F): N 128.291 128.291 129.659 -1.368 RESID 44 (F): HA 4.618 4.618 4.644 -0.026 RESID 44 (F): C 174.477 174.477 174.203 0.274 RESID 44 (F): CA 56.148 56.148 55.714 0.434 RESID 44 (F): CB 39.941 39.941 40.509 -0.568 RESID 45 (L): N 128.360 128.360 128.532 -0.172 RESID 45 (L): HA 4.391 4.391 4.152 0.239 RESID 45 (L): C 174.342 174.342 175.528 -1.186 RESID 45 (L): CA 53.586 53.586 55.056 -1.470 RESID 45 (L): CB 41.113 41.113 41.858 -0.745 RESID 46 (K): HA 4.092 4.092 4.243 -0.151 RESID 46 (K): CA 55.079 55.079 55.692 -0.613 RESID 46 (K): CB 34.295 34.295 34.749 -0.454 RESID 47 (G): CA 46.813 46.813 45.145 1.668 RESID 48 (R): HA 4.200 4.200 3.813 0.387 RESID 48 (R): C 178.069 178.069 176.012 2.057 RESID 48 (R): CA 57.862 57.862 57.841 0.021 RESID 48 (R): CB 29.444 29.444 29.135 0.309 RESID 49 (E): N 119.779 119.779 118.356 1.423 RESID 49 (E): HA 4.053 4.053 4.106 -0.053 RESID 49 (E): C 178.227 178.227 177.892 0.335 RESID 49 (E): CA 57.436 57.436 58.252 -0.815 RESID 49 (E): CB 29.745 29.745 29.205 0.540 RESID 50 (M): N 116.370 116.370 118.495 -2.125 RESID 50 (M): HA 4.024 4.024 4.270 -0.246 RESID 50 (M): C 175.912 175.912 177.333 -1.421 RESID 50 (M): CA 56.664 56.664 57.290 -0.626 RESID 50 (M): CB 32.033 32.033 31.874 0.159 RESID 51 (A): N 118.880 118.880 118.968 -0.088 RESID 51 (A): HA 4.344 4.344 4.284 0.060 RESID 51 (A): C 177.746 177.746 177.666 0.080 RESID 51 (A): CA 52.391 52.391 52.924 -0.533 RESID 51 (A): CB 19.443 19.443 19.184 0.259 RESID 52 (T): N 108.299 108.299 115.735 -7.436 RESID 52 (T): HA 4.869 4.869 4.654 0.215 RESID 52 (T): C 173.933 173.933 172.729 1.204 RESID 52 (T): CA 57.554 57.554 59.859 -2.305 RESID 52 (T): CB 69.479 69.479 69.317 0.161 RESID 53 (P): HA 3.931 3.931 3.897 0.034 RESID 53 (P): C 178.185 178.185 178.046 0.139 RESID 53 (P): CA 65.019 65.019 64.813 0.206 RESID 53 (P): CB 30.516 30.516 31.810 -1.294 RESID 54 (E): N 120.653 120.653 118.626 2.027 RESID 54 (E): HA 4.016 4.016 3.981 0.035 RESID 54 (E): C 178.608 178.608 177.663 0.945 RESID 54 (E): CA 59.472 59.472 58.945 0.527 RESID 54 (E): CB 27.419 27.419 28.634 -1.215 RESID 55 (A): N 124.380 124.380 120.540 3.840 RESID 55 (A): HA 4.323 4.323 4.042 0.281 RESID 55 (A): C 181.502 181.502 179.598 1.904 RESID 55 (A): CA 54.780 54.780 54.985 -0.205 RESID 55 (A): CB 18.401 18.401 18.390 0.011 RESID 56 (G): N 105.673 105.673 106.419 -0.746 RESID 56 (G): C 174.278 174.278 176.207 -1.929 RESID 56 (G): CA 46.879 46.879 46.592 0.287 RESID 57 (V): N 122.685 122.685 123.212 -0.527 RESID 57 (V): HA 3.322 3.322 3.693 -0.371 RESID 57 (V): C 177.134 177.134 177.888 -0.754 RESID 57 (V): CA 67.396 67.396 65.859 1.537 RESID 57 (V): CB 31.769 31.769 31.018 0.751 RESID 58 (A): N 119.580 119.580 122.130 -2.550 RESID 58 (A): HA 4.094 4.094 4.428 -0.334 RESID 58 (A): C 180.788 180.788 179.837 0.951 RESID 58 (A): CA 55.053 55.053 54.885 0.168 RESID 58 (A): CB 17.854 17.854 18.525 -0.671 RESID 59 (L): N 119.723 119.723 120.300 -0.577 RESID 59 (L): HA 4.258 4.258 4.024 0.234 RESID 59 (L): C 178.024 178.024 178.617 -0.593 RESID 59 (L): CA 57.710 57.710 57.884 -0.174 RESID 59 (L): CB 41.701 41.701 41.994 -0.293 RESID 60 (L): N 117.978 117.978 118.598 -0.620 RESID 60 (L): HA 3.857 3.857 3.785 0.072 RESID 60 (L): C 178.851 178.851 179.036 -0.185 RESID 60 (L): CA 57.644 57.644 58.056 -0.411 RESID 60 (L): CB 40.288 40.288 41.360 -1.072 RESID 61 (E): N 119.906 119.906 119.917 -0.011 RESID 61 (E): HA 4.491 4.491 3.998 0.493 RESID 61 (E): C 179.519 179.519 179.035 0.484 RESID 61 (E): CA 58.742 58.742 59.947 -1.205 RESID 61 (E): CB 28.813 28.813 29.256 -0.443 RESID 62 (K): N 122.015 122.015 120.680 1.335 RESID 62 (K): HA 4.128 4.128 4.064 0.064 RESID 62 (K): C 179.843 179.843 178.928 0.915 RESID 62 (K): CA 59.337 59.337 59.304 0.033 RESID 62 (K): CB 31.647 31.647 32.388 -0.741 RESID 63 (I): N 120.882 120.882 119.404 1.478 RESID 63 (I): HA 3.496 3.496 3.639 -0.143 RESID 63 (I): C 177.761 177.761 177.447 0.314 RESID 63 (I): CA 65.182 65.182 64.932 0.250 RESID 63 (I): CB 37.386 37.386 37.681 -0.294 RESID 64 (W): N 120.279 120.279 122.095 -1.816 RESID 64 (W): HA 4.484 4.484 4.132 0.352 RESID 64 (W): C 177.056 177.056 177.684 -0.628 RESID 64 (W): CA 59.094 59.094 60.389 -1.295 RESID 64 (W): CB 29.635 29.635 29.913 -0.278 RESID 65 (T): N 109.483 109.483 113.851 -4.368 RESID 65 (T): HA 3.744 3.744 4.076 -0.332 RESID 65 (T): C 176.224 176.224 175.818 0.406 RESID 65 (T): CA 65.568 65.568 65.150 0.418 RESID 65 (T): CB 69.308 69.308 68.551 0.757 RESID 66 (M): N 117.791 117.791 118.189 -0.398 RESID 66 (M): HA 4.110 4.110 4.350 -0.240 RESID 66 (M): C 177.782 177.782 177.524 0.258 RESID 66 (M): CA 58.304 58.304 56.669 1.635 RESID 66 (M): CB 34.040 34.040 33.445 0.595 RESID 67 (I): N 109.871 109.871 112.615 -2.744 RESID 67 (I): HA 4.642 4.642 4.636 0.006 RESID 67 (I): C 176.713 176.713 175.854 0.859 RESID 67 (I): CA 61.174 61.174 60.511 0.663 RESID 67 (I): CB 39.813 39.813 38.395 1.418 RESID 68 (E): N 121.972 121.972 120.408 1.564 RESID 68 (E): HA 2.748 2.748 2.522 0.226 RESID 68 (E): C 175.855 175.855 176.552 -0.697 RESID 68 (E): CA 58.291 58.291 58.029 0.262 RESID 68 (E): CB 28.492 28.492 27.996 0.496 RESID 69 (N): N 114.338 114.338 116.519 -2.181 RESID 69 (N): HA 4.580 4.580 4.475 0.105 RESID 69 (N): C 175.904 175.904 176.771 -0.867 RESID 69 (N): CA 54.597 54.597 55.342 -0.745 RESID 69 (N): CB 38.323 38.323 37.737 0.586 RESID 70 (E): N 116.936 116.936 118.707 -1.771 RESID 70 (E): HA 4.548 4.548 4.462 0.086 RESID 70 (E): C 174.941 174.941 174.945 -0.004 RESID 70 (E): CA 55.983 55.983 56.382 -0.399 RESID 70 (E): CB 31.348 31.348 29.850 1.498 RESID 71 (A): N 122.966 122.966 121.277 1.689 RESID 71 (A): HA 5.246 5.246 5.059 0.187 RESID 71 (A): C 173.907 173.907 175.370 -1.463 RESID 71 (A): CA 50.818 50.818 50.479 0.339 RESID 71 (A): CB 24.060 24.060 22.247 1.812 RESID 72 (N): N 115.820 115.820 118.554 -2.734 RESID 72 (N): HA 5.441 5.441 5.328 0.113 RESID 72 (N): C 174.137 174.137 174.896 -0.759 RESID 72 (N): CA 51.659 51.659 51.889 -0.230 RESID 72 (N): CB 42.186 42.186 41.219 0.967 RESID 73 (R): N 118.340 118.340 124.336 -5.996 RESID 73 (R): HA 4.778 4.778 3.849 0.929 RESID 73 (R): C 174.674 174.674 175.591 -0.917 RESID 73 (R): CA 54.869 54.869 56.858 -1.989 RESID 73 (R): CB 32.125 32.125 29.531 2.594 RESID 74 (D): N 124.007 124.007 127.568 -3.561 RESID 74 (D): HA 4.542 4.542 4.516 0.026 RESID 74 (D): C 175.935 175.935 176.646 -0.711 RESID 74 (D): CA 55.397 55.397 56.482 -1.085 RESID 74 (D): CB 42.220 42.220 41.999 0.221 RESID 75 (K): N 116.482 116.482 116.811 -0.329 RESID 75 (K): HA 4.445 4.445 4.557 -0.112 RESID 75 (K): C 175.135 175.135 174.429 0.706 RESID 75 (K): CA 54.785 54.785 55.405 -0.620 RESID 75 (K): CB 35.475 35.475 34.859 0.616 RESID 76 (E): N 120.126 120.126 122.511 -2.385 RESID 76 (E): HA 3.908 3.908 4.339 -0.431 RESID 76 (E): C 173.204 173.204 175.329 -2.125 RESID 76 (E): CA 55.524 55.524 54.580 0.944 RESID 76 (E): CB 27.511 27.511 29.164 -1.653 RESID 77 (P): HA 4.777 4.777 4.558 0.219 RESID 77 (P): C 174.933 174.933 175.760 -0.827 RESID 77 (P): CA 63.422 63.422 62.992 0.430 RESID 77 (P): CB 32.391 32.391 32.014 0.377 RESID 78 (N): N 119.292 119.292 121.499 -2.207 RESID 78 (N): HA 5.093 5.093 5.011 0.082 RESID 78 (N): C 172.876 172.876 173.633 -0.757 RESID 78 (N): CA 51.928 51.928 51.889 0.039 RESID 78 (N): CB 42.017 42.017 42.542 -0.525 RESID 79 (F): N 125.023 125.023 124.010 1.013 RESID 79 (F): HA 5.423 5.423 5.284 0.139 RESID 79 (F): C 174.552 174.552 174.420 0.132 RESID 79 (F): CA 55.210 55.210 56.635 -1.425 RESID 79 (F): CB 40.109 40.109 41.101 -0.992 RESID 80 (E): N 128.920 128.920 129.009 -0.089 RESID 80 (E): HA 4.208 4.208 4.498 -0.290 RESID 80 (E): C 175.538 175.538 175.712 -0.174 RESID 80 (E): CA 55.724 55.724 54.988 0.736 RESID 80 (E): CB 32.135 32.135 31.793 0.342 RESID 81 (G): N 116.695 116.695 116.896 -0.201 RESID 81 (G): C 173.950 173.950 174.640 -0.690 RESID 81 (G): CA 46.967 46.967 47.066 -0.099 RESID 82 (R): N 124.481 124.481 118.863 5.618 RESID 82 (R): HA 4.539 4.539 4.572 -0.033 RESID 82 (R): C 173.437 173.437 174.100 -0.663 RESID 82 (R): CA 55.156 55.156 55.288 -0.132 RESID 82 (R): CB 30.255 30.255 31.296 -1.041 RESID 83 (Y): N 114.539 114.539 119.999 -5.460 RESID 83 (Y): HA 5.948 5.948 5.805 0.143 RESID 83 (Y): C 175.909 175.909 174.480 1.429 RESID 83 (Y): CA 56.057 56.057 56.378 -0.321 RESID 83 (Y): CB 42.999 42.999 41.749 1.250 RESID 84 (V): N 118.812 118.812 122.813 -4.001 RESID 84 (V): HA 4.867 4.867 5.303 -0.436 RESID 84 (V): C 174.982 174.982 175.163 -0.181 RESID 84 (V): CA 61.235 61.235 60.242 0.993 RESID 84 (V): CB 32.491 32.491 33.230 -0.739 RESID 85 (N): N 124.630 124.630 123.167 1.463 RESID 85 (N): HA 6.004 6.004 6.189 -0.185 RESID 85 (N): C 175.392 175.392 173.593 1.799 RESID 85 (N): CA 52.596 52.596 51.457 1.139 RESID 85 (N): CB 44.206 44.206 42.780 1.426 RESID 86 (M): N 118.969 118.969 120.897 -1.928 RESID 86 (M): HA 4.640 4.640 4.829 -0.189 RESID 86 (M): C 172.378 172.378 173.508 -1.130 RESID 86 (M): CA 56.158 56.158 54.674 1.484 RESID 86 (M): CB 39.138 39.138 37.059 2.079 RESID 87 (L): N 131.886 131.886 127.030 4.856 RESID 87 (L): HA 5.381 5.381 5.235 0.146 RESID 87 (L): C 176.003 176.003 174.773 1.230 RESID 87 (L): CA 54.130 54.130 52.692 1.438 RESID 87 (L): CB 44.473 44.473 44.615 -0.142 RESID 88 (V): N 121.165 121.165 122.611 -1.446 RESID 88 (V): HA 5.510 5.510 5.005 0.505 RESID 88 (V): C 173.666 173.666 175.074 -1.408 RESID 88 (V): CA 58.600 58.600 59.842 -1.242 RESID 88 (V): CB 34.793 34.793 34.368 0.425 RESID 89 (T): N 111.786 111.786 122.078 -10.292 RESID 89 (T): HA 4.720 4.720 5.052 -0.332 RESID 89 (T): C 171.898 171.898 172.798 -0.900 RESID 89 (T): CA 57.985 57.985 59.829 -1.844 RESID 89 (T): CB 69.113 69.113 69.937 -0.824 RESID 90 (P): HA 4.583 4.583 4.474 0.109 RESID 90 (P): C 177.403 177.403 176.838 0.565 RESID 90 (P): CA 63.531 63.531 62.689 0.842 RESID 90 (P): CB 32.043 32.043 32.224 -0.181 RESID 91 (K): N 123.696 123.696 124.255 -0.559 RESID 91 (K): HA 4.111 4.111 4.363 -0.252 RESID 91 (K): C 176.568 176.568 176.813 -0.245 RESID 91 (K): CA 57.208 57.208 56.241 0.967 RESID 91 (K): CB 33.183 33.183 30.724 2.459 RESID 92 (K): N 122.054 122.054 124.725 -2.671 RESID 92 (K): HA 4.316 4.316 4.261 0.055 RESID 92 (K): C 175.956 175.956 176.317 -0.361 RESID 92 (K): CA 55.942 55.942 57.906 -1.964 RESID 92 (K): CB 33.000 33.000 33.365 -0.365 RESID 93 (A): N 126.278 126.278 122.620 3.658 RESID 93 (A): HA 4.341 4.341 4.416 -0.075 RESID 93 (A): C 177.592 177.592 175.645 1.947 RESID 93 (A): CA 52.279 52.279 51.763 0.516 RESID 93 (A): CB 19.332 19.332 19.113 0.218 RESID 94 (E): N 120.522 120.522 121.313 -0.791 RESID 94 (E): HA 4.284 4.284 4.554 -0.270 RESID 94 (E): C 177.041 177.041 176.477 0.564 RESID 94 (E): CA 56.606 56.606 55.977 0.629 RESID 94 (E): CB 30.353 30.353 30.266 0.087 RESID 95 (G): N 109.755 109.755 110.244 -0.489 RESID 95 (G): C 173.939 173.939 174.170 -0.231 RESID 95 (G): CA 45.168 45.168 44.726 0.442 N HA C CA CB H RESID 6 (I): 0.027 -0.315 0.242 -0.651 -0.043 ----- RESID 7 (D): -0.577 -0.194 -1.035 0.407 0.566 ----- RESID 8 (I): -2.995 0.333 0.538 -1.000 0.853 ----- RESID 9 (K): -0.545 -0.051 -0.093 -2.135 -0.305 ----- RESID 10 (E): 0.269 0.287 0.545 -0.330 0.909 ----- RESID 11 (I): -0.318 0.192 -0.469 -0.266 0.628 ----- RESID 12 (K): -0.750 -0.239 0.777 0.243 -0.048 ----- RESID 13 (L): -3.641 0.060 -0.255 0.194 -0.232 ----- RESID 14 (S): 2.356 -0.239 -0.655 -0.846 -1.382 ----- RESID 15 (V): -0.322 -0.083 -0.134 0.409 -0.080 ----- RESID 16 (K): 0.347 0.041 0.327 -0.563 1.050 ----- RESID 17 (I): 1.087 -0.063 -1.876 0.693 -0.648 ----- RESID 18 (A): -0.389 0.030 0.728 -0.387 0.080 ----- RESID 19 (Q): ----- -0.206 ----- -0.316 -0.527 ----- RESID 20 (N): ----- -0.071 -0.077 0.067 -0.572 ----- RESID 21 (D): -0.885 0.292 0.087 -0.107 -0.057 ----- RESID 22 (I): 2.169 -0.198 -0.511 1.108 -0.162 ----- RESID 23 (N): -1.714 -0.226 0.329 -0.622 -1.361 ----- RESID 24 (Y): -2.065 0.088 0.060 -1.370 -0.452 ----- RESID 25 (K): 0.002 0.095 0.016 -0.747 -0.457 ----- RESID 26 (V): -0.504 -0.192 -0.685 0.897 -0.029 ----- RESID 27 (K): 0.666 0.024 0.543 0.335 -0.482 ----- RESID 28 (H): -0.336 -0.082 -0.309 -1.831 -0.163 ----- RESID 29 (A): -1.052 -0.359 -0.108 0.321 1.190 ----- RESID 30 (L): -0.531 0.097 0.918 0.420 -0.257 ----- RESID 31 (E): 1.283 0.141 0.331 0.215 -0.176 ----- RESID 32 (F): -0.447 0.284 1.475 -3.117 -1.561 ----- RESID 33 (L): 1.454 0.354 1.732 0.680 0.073 ----- RESID 34 (E): 6.113 0.094 0.666 0.577 0.342 ----- RESID 35 (Q): 0.793 0.024 -0.592 0.516 -0.150 ----- RESID 36 (G): 1.662 ----- 0.590 0.059 ----- ----- RESID 37 (K): 1.489 -0.117 -0.477 0.953 -2.559 ----- RESID 38 (H): -0.843 0.196 0.956 -1.901 0.244 ----- RESID 39 (V): -1.225 0.253 -0.798 0.027 2.093 ----- RESID 40 (R): 1.043 0.268 0.715 -0.120 0.710 ----- RESID 41 (F): -1.062 0.150 0.902 -0.310 2.864 ----- RESID 42 (R): -3.589 0.199 0.306 -0.032 0.931 ----- RESID 43 (V): 2.223 -0.414 1.832 1.058 -2.324 ----- RESID 44 (F): -1.368 -0.026 0.274 0.434 -0.568 ----- RESID 45 (L): -0.172 0.239 -1.186 -1.470 -0.745 ----- RESID 46 (K): ----- -0.151 ----- -0.613 -0.454 ----- RESID 47 (G): ----- ----- ----- 1.668 ----- ----- RESID 48 (R): ----- 0.387 2.057 0.021 0.309 ----- RESID 49 (E): 1.423 -0.053 0.335 -0.815 0.540 ----- RESID 50 (M): -2.125 -0.246 -1.421 -0.626 0.159 ----- RESID 51 (A): -0.088 0.060 0.080 -0.533 0.259 ----- RESID 52 (T): -7.436 0.215 1.204 -2.305 0.161 ----- RESID 53 (P): ----- 0.034 0.139 0.206 -1.294 ----- RESID 54 (E): 2.027 0.035 0.945 0.527 -1.215 ----- RESID 55 (A): 3.840 0.281 1.904 -0.205 0.011 ----- RESID 56 (G): -0.746 ----- -1.929 0.287 ----- ----- RESID 57 (V): -0.527 -0.371 -0.754 1.537 0.751 ----- RESID 58 (A): -2.550 -0.334 0.951 0.168 -0.671 ----- RESID 59 (L): -0.577 0.234 -0.593 -0.174 -0.293 ----- RESID 60 (L): -0.620 0.072 -0.185 -0.411 -1.072 ----- RESID 61 (E): -0.011 0.493 0.484 -1.205 -0.443 ----- RESID 62 (K): 1.335 0.064 0.915 0.033 -0.741 ----- RESID 63 (I): 1.478 -0.143 0.314 0.250 -0.294 ----- RESID 64 (W): -1.816 0.352 -0.628 -1.295 -0.278 ----- RESID 65 (T): -4.368 -0.332 0.406 0.418 0.757 ----- RESID 66 (M): -0.398 -0.240 0.258 1.635 0.595 ----- RESID 67 (I): -2.744 0.006 0.859 0.663 1.418 ----- RESID 68 (E): 1.564 0.226 -0.697 0.262 0.496 ----- RESID 69 (N): -2.181 0.105 -0.867 -0.745 0.586 ----- RESID 70 (E): -1.771 0.086 -0.004 -0.399 1.498 ----- RESID 71 (A): 1.689 0.187 -1.463 0.339 1.812 ----- RESID 72 (N): -2.734 0.113 -0.759 -0.230 0.967 ----- RESID 73 (R): -5.996 0.929 -0.917 -1.989 2.594 ----- RESID 74 (D): -3.561 0.026 -0.711 -1.085 0.221 ----- RESID 75 (K): -0.329 -0.112 0.706 -0.620 0.616 ----- RESID 76 (E): -2.385 -0.431 -2.125 0.944 -1.653 ----- RESID 77 (P): ----- 0.219 -0.827 0.430 0.377 ----- RESID 78 (N): -2.207 0.082 -0.757 0.039 -0.525 ----- RESID 79 (F): 1.013 0.139 0.132 -1.425 -0.992 ----- RESID 80 (E): -0.089 -0.290 -0.174 0.736 0.342 ----- RESID 81 (G): -0.201 ----- -0.690 -0.099 ----- ----- RESID 82 (R): 5.618 -0.033 -0.663 -0.132 -1.041 ----- RESID 83 (Y): -5.460 0.143 1.429 -0.321 1.250 ----- RESID 84 (V): -4.001 -0.436 -0.181 0.993 -0.739 ----- RESID 85 (N): 1.463 -0.185 1.799 1.139 1.426 ----- RESID 86 (M): -1.928 -0.189 -1.130 1.484 2.079 ----- RESID 87 (L): 4.856 0.146 1.230 1.438 -0.142 ----- RESID 88 (V): -1.446 0.505 -1.408 -1.242 0.425 ----- RESID 89 (T): -10.292 -0.332 -0.900 -1.844 -0.824 ----- RESID 90 (P): ----- 0.109 0.565 0.842 -0.181 ----- RESID 91 (K): -0.559 -0.252 -0.245 0.967 2.459 ----- RESID 92 (K): -2.671 0.055 -0.361 -1.964 -0.365 ----- RESID 93 (A): 3.658 -0.075 1.947 0.516 0.218 ----- RESID 94 (E): -0.791 -0.270 0.564 0.629 0.087 ----- RESID 95 (G): -0.489 ----- -0.231 0.442 ----- ----- DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 83 Average Difference: 0.550 +/- 2.547 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 91 Average Difference: -0.031 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 88 Average Difference: -0.058 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 91 Average Difference: 0.117 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 0.997 ppm Count: 86 Average Difference: -0.081 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (V): N 123.289 123.289 120.860 2.429 RESID 5 (V): HA 4.019 4.019 3.784 0.235 RESID 5 (V): C 175.799 175.799 174.638 1.161 RESID 5 (V): CA 62.120 62.120 62.541 -0.422 RESID 5 (V): CB 32.757 32.757 31.859 0.898 RESID 6 (I): N 126.794 126.794 124.246 2.548 RESID 6 (I): HA 3.967 3.967 4.069 -0.102 RESID 6 (I): C 175.103 175.103 175.307 -0.204 RESID 6 (I): CA 60.227 60.227 60.595 -0.368 RESID 6 (I): CB 38.565 38.565 36.609 1.956 RESID 7 (D): N 127.797 127.797 128.328 -0.531 RESID 7 (D): HA 4.544 4.544 4.608 -0.064 RESID 7 (D): C 174.000 174.000 175.346 -1.346 RESID 7 (D): CA 53.591 53.591 54.116 -0.525 RESID 7 (D): CB 42.152 42.152 41.849 0.303 RESID 8 (I): N 122.764 122.764 126.233 -3.469 RESID 8 (I): HA 4.320 4.320 4.094 0.226 RESID 8 (I): C 176.337 176.337 175.675 0.662 RESID 8 (I): CA 60.176 60.176 60.831 -0.655 RESID 8 (I): CB 39.542 39.542 39.197 0.345 RESID 9 (K): N 127.990 127.990 127.321 0.669 RESID 9 (K): HA 4.322 4.322 4.432 -0.110 RESID 9 (K): C 174.759 174.759 175.476 -0.717 RESID 9 (K): CA 52.315 52.315 53.812 -1.497 RESID 9 (K): CB 32.902 32.902 33.358 -0.456 RESID 10 (E): N 123.021 123.021 120.180 2.841 RESID 10 (E): HA 5.135 5.135 4.945 0.190 RESID 10 (E): C 176.215 176.215 175.436 0.779 RESID 10 (E): CA 54.902 54.902 54.555 0.347 RESID 10 (E): CB 32.037 32.037 32.321 -0.284 RESID 11 (I): N 126.526 126.526 125.461 1.065 RESID 11 (I): HA 4.335 4.335 4.273 0.062 RESID 11 (I): C 174.334 174.334 174.805 -0.471 RESID 11 (I): CA 60.310 60.310 60.170 0.140 RESID 11 (I): CB 39.826 39.826 40.143 -0.317 RESID 12 (K): N 128.164 128.164 128.963 -0.799 RESID 12 (K): HA 5.345 5.345 5.155 0.190 RESID 12 (K): C 176.378 176.378 175.845 0.533 RESID 12 (K): CA 55.940 55.940 56.096 -0.156 RESID 12 (K): CB 34.056 34.056 33.760 0.296 RESID 13 (L): N 121.881 121.881 124.848 -2.967 RESID 13 (L): HA 4.954 4.954 4.873 0.081 RESID 13 (L): C 175.137 175.137 174.998 0.139 RESID 13 (L): CA 53.974 53.974 53.483 0.491 RESID 13 (L): CB 46.284 46.284 46.231 0.053 RESID 14 (S): N 115.759 115.759 112.981 2.778 RESID 14 (S): HA 4.889 4.889 5.098 -0.209 RESID 14 (S): C 173.993 173.993 175.192 -1.199 RESID 14 (S): CA 56.052 56.052 57.379 -1.327 RESID 14 (S): CB 64.775 64.775 66.698 -1.923 RESID 15 (V): N 120.993 120.993 121.145 -0.152 RESID 15 (V): HA 3.734 3.734 3.844 -0.110 RESID 15 (V): C 176.964 176.964 176.395 0.569 RESID 15 (V): CA 65.427 65.427 65.286 0.141 RESID 15 (V): CB 31.785 31.785 31.823 -0.038 RESID 16 (K): N 118.897 118.897 117.281 1.616 RESID 16 (K): HA 4.401 4.401 4.344 0.057 RESID 16 (K): C 175.489 175.489 176.007 -0.518 RESID 16 (K): CA 55.155 55.155 55.490 -0.336 RESID 16 (K): CB 30.929 30.929 31.668 -0.739 RESID 17 (I): N 122.247 122.247 119.937 2.310 RESID 17 (I): HA 4.185 4.185 4.036 0.149 RESID 17 (I): C 173.426 173.426 174.969 -1.543 RESID 17 (I): CA 61.276 61.276 61.352 -0.076 RESID 17 (I): CB 39.080 39.080 39.079 0.001 RESID 18 (A): N 129.434 129.434 129.161 0.273 RESID 18 (A): HA 4.479 4.479 4.471 0.008 RESID 18 (A): C 179.130 179.130 177.614 1.516 RESID 18 (A): CA 51.437 51.437 51.402 0.035 RESID 18 (A): CB 19.909 19.909 20.653 -0.744 RESID 19 (Q): HA 3.797 3.797 4.031 -0.234 RESID 19 (Q): CA 59.231 59.231 59.060 0.171 RESID 19 (Q): CB 28.175 28.175 28.211 -0.036 RESID 20 (N): HA 4.430 4.430 4.549 -0.119 RESID 20 (N): C 177.272 177.272 177.538 -0.266 RESID 20 (N): CA 56.184 56.184 55.997 0.187 RESID 20 (N): CB 37.453 37.453 37.290 0.163 RESID 21 (D): N 119.132 119.132 119.933 -0.801 RESID 21 (D): HA 4.798 4.798 4.564 0.234 RESID 21 (D): C 178.707 178.707 178.479 0.228 RESID 21 (D): CA 56.886 56.886 56.835 0.051 RESID 21 (D): CB 40.665 40.665 40.863 -0.198 RESID 22 (I): N 122.030 122.030 120.547 1.483 RESID 22 (I): HA 3.418 3.418 3.612 -0.194 RESID 22 (I): C 177.454 177.454 177.995 -0.541 RESID 22 (I): CA 66.726 66.726 65.555 1.171 RESID 22 (I): CB 37.566 37.566 37.825 -0.259 RESID 23 (N): N 116.728 116.728 118.394 -1.666 RESID 23 (N): HA 4.213 4.213 4.453 -0.240 RESID 23 (N): C 178.260 178.260 177.885 0.375 RESID 23 (N): CA 56.274 56.274 56.259 0.015 RESID 23 (N): CB 37.208 37.208 38.153 -0.945 RESID 24 (Y): N 119.864 119.864 121.706 -1.842 RESID 24 (Y): HA 4.293 4.293 4.242 0.051 RESID 24 (Y): C 177.719 177.719 177.508 0.211 RESID 24 (Y): CA 61.048 61.048 62.010 -0.962 RESID 24 (Y): CB 38.283 38.283 38.791 -0.508 RESID 25 (K): N 119.730 119.730 119.391 0.339 RESID 25 (K): HA 4.111 4.111 3.998 0.113 RESID 25 (K): C 179.152 179.152 179.003 0.149 RESID 25 (K): CA 59.162 59.162 59.962 -0.800 RESID 25 (K): CB 32.294 32.294 32.868 -0.574 RESID 26 (V): N 119.387 119.387 116.661 2.726 RESID 26 (V): HA 3.620 3.620 3.809 -0.189 RESID 26 (V): C 177.017 177.017 177.349 -0.332 RESID 26 (V): CA 67.661 67.661 66.322 1.339 RESID 26 (V): CB 31.550 31.550 31.257 0.293 RESID 27 (K): N 120.420 120.420 121.022 -0.602 RESID 27 (K): HA 3.946 3.946 3.905 0.041 RESID 27 (K): C 179.458 179.458 178.462 0.996 RESID 27 (K): CA 59.878 59.878 60.004 -0.126 RESID 27 (K): CB 31.848 31.848 32.302 -0.454 RESID 28 (H): N 118.160 118.160 118.377 -0.217 RESID 28 (H): HA 4.187 4.187 4.506 -0.319 RESID 28 (H): C 177.085 177.085 177.669 -0.584 RESID 28 (H): CA 57.885 57.885 59.904 -2.019 RESID 28 (H): CB 29.756 29.756 29.829 -0.073 RESID 29 (A): N 120.579 120.579 122.788 -2.209 RESID 29 (A): HA 3.998 3.998 4.212 -0.214 RESID 29 (A): C 179.299 179.299 179.692 -0.393 RESID 29 (A): CA 55.567 55.567 55.444 0.123 RESID 29 (A): CB 19.449 19.449 18.344 1.105 RESID 30 (L): N 117.262 117.262 118.703 -1.441 RESID 30 (L): HA 4.075 4.075 3.896 0.179 RESID 30 (L): C 180.017 180.017 179.166 0.851 RESID 30 (L): CA 58.232 58.232 58.162 0.070 RESID 30 (L): CB 41.326 41.326 41.639 -0.313 RESID 31 (E): N 120.625 120.625 119.610 1.015 RESID 31 (E): HA 4.068 4.068 3.860 0.208 RESID 31 (E): C 179.572 179.572 179.407 0.165 RESID 31 (E): CA 59.275 59.275 59.255 0.020 RESID 31 (E): CB 28.975 28.975 29.268 -0.293 RESID 32 (F): N 118.245 118.245 118.670 -0.425 RESID 32 (F): HA 4.526 4.526 4.227 0.299 RESID 32 (F): C 179.123 179.123 177.789 1.334 RESID 32 (F): CA 58.697 58.697 61.897 -3.200 RESID 32 (F): CB 37.252 37.252 38.971 -1.720 RESID 33 (L): N 121.684 121.684 120.287 1.397 RESID 33 (L): HA 4.591 4.591 4.359 0.232 RESID 33 (L): C 181.655 181.655 179.756 1.899 RESID 33 (L): CA 58.172 58.172 57.427 0.745 RESID 33 (L): CB 41.692 41.692 41.943 -0.251 RESID 34 (E): N 122.046 122.046 116.551 5.495 RESID 34 (E): HA 4.152 4.152 4.111 0.041 RESID 34 (E): C 178.237 178.237 177.596 0.641 RESID 34 (E): CA 59.146 59.146 58.388 0.758 RESID 34 (E): CB 29.234 29.234 28.777 0.456 RESID 35 (Q): N 115.697 115.697 117.744 -2.047 RESID 35 (Q): HA 4.387 4.387 4.328 0.059 RESID 35 (Q): C 176.456 176.456 176.651 -0.195 RESID 35 (Q): CA 55.686 55.686 55.700 -0.014 RESID 35 (Q): CB 29.196 29.196 29.141 0.055 RESID 36 (G): N 108.291 108.291 107.737 0.554 RESID 36 (G): C 174.673 174.673 173.947 0.726 RESID 36 (G): CA 45.527 45.527 45.327 0.201 RESID 37 (K): N 120.464 120.464 119.736 0.728 RESID 37 (K): HA 4.497 4.497 4.877 -0.380 RESID 37 (K): C 174.580 174.580 175.846 -1.266 RESID 37 (K): CA 55.089 55.089 53.922 1.167 RESID 37 (K): CB 32.745 32.745 35.374 -2.629 RESID 38 (H): N 116.878 116.878 119.087 -2.209 RESID 38 (H): HA 5.019 5.019 5.080 -0.061 RESID 38 (H): C 175.268 175.268 174.447 0.821 RESID 38 (H): CA 54.150 54.150 55.403 -1.253 RESID 38 (H): CB 32.877 32.877 32.628 0.249 RESID 39 (V): N 119.782 119.782 121.226 -1.444 RESID 39 (V): HA 4.796 4.796 4.751 0.045 RESID 39 (V): C 173.320 173.320 174.178 -0.858 RESID 39 (V): CA 60.766 60.766 61.072 -0.306 RESID 39 (V): CB 35.433 35.433 34.161 1.272 RESID 40 (R): N 128.358 128.358 126.784 1.574 RESID 40 (R): HA 5.115 5.115 5.131 -0.016 RESID 40 (R): C 175.659 175.659 175.009 0.650 RESID 40 (R): CA 53.822 53.822 54.119 -0.297 RESID 40 (R): CB 33.007 33.007 32.303 0.704 RESID 41 (F): N 126.396 126.396 127.528 -1.132 RESID 41 (F): HA 5.178 5.178 5.336 -0.158 RESID 41 (F): C 176.107 176.107 175.287 0.820 RESID 41 (F): CA 57.696 57.696 57.572 0.124 RESID 41 (F): CB 42.046 42.046 40.092 1.954 RESID 42 (R): N 120.641 120.641 124.502 -3.861 RESID 42 (R): HA 5.539 5.539 5.329 0.210 RESID 42 (R): C 175.010 175.010 174.789 0.221 RESID 42 (R): CA 54.695 54.695 54.934 -0.239 RESID 42 (R): CB 34.374 34.374 33.394 0.980 RESID 43 (V): N 125.565 125.565 124.118 1.447 RESID 43 (V): HA 4.665 4.665 4.947 -0.282 RESID 43 (V): C 175.325 175.325 173.667 1.658 RESID 43 (V): CA 60.816 60.816 59.728 1.088 RESID 43 (V): CB 32.983 32.983 34.996 -2.013 RESID 44 (F): N 128.291 128.291 129.583 -1.292 RESID 44 (F): HA 4.618 4.618 4.432 0.186 RESID 44 (F): C 174.477 174.477 174.624 -0.147 RESID 44 (F): CA 56.148 56.148 55.834 0.314 RESID 44 (F): CB 39.941 39.941 40.662 -0.721 RESID 45 (L): N 128.360 128.360 130.472 -2.112 RESID 45 (L): HA 4.391 4.391 4.239 0.152 RESID 45 (L): C 174.342 174.342 175.440 -1.098 RESID 45 (L): CA 53.586 53.586 53.520 0.066 RESID 45 (L): CB 41.113 41.113 40.329 0.784 RESID 46 (K): HA 4.092 4.092 4.057 0.035 RESID 46 (K): CA 55.079 55.079 57.309 -2.230 RESID 46 (K): CB 34.295 34.295 32.960 1.335 RESID 47 (G): CA 46.813 46.813 44.836 1.977 RESID 48 (R): HA 4.200 4.200 4.371 -0.171 RESID 48 (R): C 178.069 178.069 177.298 0.771 RESID 48 (R): CA 57.862 57.862 56.188 1.674 RESID 48 (R): CB 29.444 29.444 29.992 -0.548 RESID 49 (E): N 119.779 119.779 120.504 -0.725 RESID 49 (E): HA 4.053 4.053 4.050 0.003 RESID 49 (E): C 178.227 178.227 177.801 0.426 RESID 49 (E): CA 57.436 57.436 58.389 -0.953 RESID 49 (E): CB 29.745 29.745 28.769 0.976 RESID 50 (M): N 116.370 116.370 116.865 -0.495 RESID 50 (M): HA 4.024 4.024 4.121 -0.097 RESID 50 (M): C 175.912 175.912 177.128 -1.216 RESID 50 (M): CA 56.664 56.664 57.266 -0.601 RESID 50 (M): CB 32.033 32.033 32.153 -0.120 RESID 51 (A): N 118.880 118.880 120.125 -1.245 RESID 51 (A): HA 4.344 4.344 4.219 0.125 RESID 51 (A): C 177.746 177.746 177.791 -0.045 RESID 51 (A): CA 52.391 52.391 53.493 -1.102 RESID 51 (A): CB 19.443 19.443 19.439 0.004 RESID 52 (T): N 108.299 108.299 112.524 -4.225 RESID 52 (T): HA 4.869 4.869 4.701 0.168 RESID 52 (T): C 173.933 173.933 172.770 1.163 RESID 52 (T): CA 57.554 57.554 59.133 -1.579 RESID 52 (T): CB 69.479 69.479 70.220 -0.741 RESID 53 (P): HA 3.931 3.931 3.794 0.137 RESID 53 (P): C 178.185 178.185 177.668 0.517 RESID 53 (P): CA 65.019 65.019 64.070 0.949 RESID 53 (P): CB 30.516 30.516 31.587 -1.071 RESID 54 (E): N 120.653 120.653 118.470 2.183 RESID 54 (E): HA 4.016 4.016 3.946 0.070 RESID 54 (E): C 178.608 178.608 178.273 0.335 RESID 54 (E): CA 59.472 59.472 59.021 0.451 RESID 54 (E): CB 27.419 27.419 28.913 -1.494 RESID 55 (A): N 124.380 124.380 121.629 2.751 RESID 55 (A): HA 4.323 4.323 4.085 0.238 RESID 55 (A): C 181.502 181.502 179.745 1.757 RESID 55 (A): CA 54.780 54.780 55.082 -0.302 RESID 55 (A): CB 18.401 18.401 18.084 0.317 RESID 56 (G): N 105.673 105.673 106.779 -1.106 RESID 56 (G): C 174.278 174.278 176.290 -2.012 RESID 56 (G): CA 46.879 46.879 46.893 -0.014 RESID 57 (V): N 122.685 122.685 123.108 -0.423 RESID 57 (V): HA 3.322 3.322 3.643 -0.321 RESID 57 (V): C 177.134 177.134 177.623 -0.489 RESID 57 (V): CA 67.396 67.396 66.593 0.803 RESID 57 (V): CB 31.769 31.769 31.428 0.341 RESID 58 (A): N 119.580 119.580 122.190 -2.610 RESID 58 (A): HA 4.094 4.094 4.051 0.043 RESID 58 (A): C 180.788 180.788 179.587 1.201 RESID 58 (A): CA 55.053 55.053 55.267 -0.214 RESID 58 (A): CB 17.854 17.854 18.151 -0.297 RESID 59 (L): N 119.723 119.723 119.820 -0.097 RESID 59 (L): HA 4.258 4.258 4.043 0.215 RESID 59 (L): C 178.024 178.024 178.556 -0.532 RESID 59 (L): CA 57.710 57.710 57.853 -0.143 RESID 59 (L): CB 41.701 41.701 41.987 -0.286 RESID 60 (L): N 117.978 117.978 118.984 -1.006 RESID 60 (L): HA 3.857 3.857 3.818 0.039 RESID 60 (L): C 178.851 178.851 179.136 -0.285 RESID 60 (L): CA 57.644 57.644 58.102 -0.458 RESID 60 (L): CB 40.288 40.288 41.245 -0.957 RESID 61 (E): N 119.906 119.906 119.297 0.609 RESID 61 (E): HA 4.491 4.491 4.005 0.486 RESID 61 (E): C 179.519 179.519 179.092 0.427 RESID 61 (E): CA 58.742 58.742 59.539 -0.797 RESID 61 (E): CB 28.813 28.813 28.955 -0.142 RESID 62 (K): N 122.015 122.015 120.122 1.893 RESID 62 (K): HA 4.128 4.128 4.102 0.026 RESID 62 (K): C 179.843 179.843 179.280 0.563 RESID 62 (K): CA 59.337 59.337 59.141 0.196 RESID 62 (K): CB 31.647 31.647 32.421 -0.774 RESID 63 (I): N 120.882 120.882 119.997 0.885 RESID 63 (I): HA 3.496 3.496 3.627 -0.131 RESID 63 (I): C 177.761 177.761 177.207 0.554 RESID 63 (I): CA 65.182 65.182 65.211 -0.029 RESID 63 (I): CB 37.386 37.386 37.940 -0.554 RESID 64 (W): N 120.279 120.279 122.161 -1.882 RESID 64 (W): HA 4.484 4.484 4.126 0.358 RESID 64 (W): C 177.056 177.056 177.709 -0.653 RESID 64 (W): CA 59.094 59.094 60.458 -1.364 RESID 64 (W): CB 29.635 29.635 30.028 -0.393 RESID 65 (T): N 109.483 109.483 110.147 -0.664 RESID 65 (T): HA 3.744 3.744 3.771 -0.027 RESID 65 (T): C 176.224 176.224 175.900 0.324 RESID 65 (T): CA 65.568 65.568 64.244 1.324 RESID 65 (T): CB 69.308 69.308 68.231 1.077 RESID 66 (M): N 117.791 117.791 118.114 -0.323 RESID 66 (M): HA 4.110 4.110 4.322 -0.212 RESID 66 (M): C 177.782 177.782 177.252 0.530 RESID 66 (M): CA 58.304 58.304 56.732 1.572 RESID 66 (M): CB 34.040 34.040 32.824 1.216 RESID 67 (I): N 109.871 109.871 111.704 -1.833 RESID 67 (I): HA 4.642 4.642 4.604 0.038 RESID 67 (I): C 176.713 176.713 176.810 -0.097 RESID 67 (I): CA 61.174 61.174 61.038 0.136 RESID 67 (I): CB 39.813 39.813 39.154 0.659 RESID 68 (E): N 121.972 121.972 121.328 0.644 RESID 68 (E): HA 2.748 2.748 3.447 -0.699 RESID 68 (E): C 175.855 175.855 177.194 -1.339 RESID 68 (E): CA 58.291 58.291 58.472 -0.181 RESID 68 (E): CB 28.492 28.492 28.059 0.433 RESID 69 (N): N 114.338 114.338 116.125 -1.787 RESID 69 (N): HA 4.580 4.580 4.358 0.222 RESID 69 (N): C 175.904 175.904 177.186 -1.282 RESID 69 (N): CA 54.597 54.597 55.393 -0.796 RESID 69 (N): CB 38.323 38.323 37.836 0.487 RESID 70 (E): N 116.936 116.936 117.704 -0.768 RESID 70 (E): HA 4.548 4.548 4.632 -0.084 RESID 70 (E): C 174.941 174.941 174.495 0.446 RESID 70 (E): CA 55.983 55.983 55.558 0.425 RESID 70 (E): CB 31.348 31.348 31.051 0.297 RESID 71 (A): N 122.966 122.966 121.664 1.302 RESID 71 (A): HA 5.246 5.246 5.238 0.008 RESID 71 (A): C 173.907 173.907 175.288 -1.381 RESID 71 (A): CA 50.818 50.818 50.598 0.220 RESID 71 (A): CB 24.060 24.060 22.570 1.490 RESID 72 (N): N 115.820 115.820 120.217 -4.397 RESID 72 (N): HA 5.441 5.441 5.422 0.019 RESID 72 (N): C 174.137 174.137 174.831 -0.694 RESID 72 (N): CA 51.659 51.659 51.762 -0.103 RESID 72 (N): CB 42.186 42.186 41.675 0.511 RESID 73 (R): N 118.340 118.340 123.964 -5.624 RESID 73 (R): HA 4.778 4.778 3.831 0.947 RESID 73 (R): C 174.674 174.674 174.957 -0.283 RESID 73 (R): CA 54.869 54.869 57.189 -2.320 RESID 73 (R): CB 32.125 32.125 29.774 2.351 RESID 74 (D): N 124.007 124.007 126.779 -2.772 RESID 74 (D): HA 4.542 4.542 4.600 -0.058 RESID 74 (D): C 175.935 175.935 176.043 -0.108 RESID 74 (D): CA 55.397 55.397 55.699 -0.302 RESID 74 (D): CB 42.220 42.220 42.315 -0.095 RESID 75 (K): N 116.482 116.482 118.213 -1.731 RESID 75 (K): HA 4.445 4.445 4.532 -0.087 RESID 75 (K): C 175.135 175.135 174.713 0.422 RESID 75 (K): CA 54.785 54.785 55.280 -0.495 RESID 75 (K): CB 35.475 35.475 35.463 0.012 RESID 76 (E): N 120.126 120.126 121.669 -1.543 RESID 76 (E): HA 3.908 3.908 4.385 -0.477 RESID 76 (E): C 173.204 173.204 175.243 -2.039 RESID 76 (E): CA 55.524 55.524 54.171 1.353 RESID 76 (E): CB 27.511 27.511 29.533 -2.022 RESID 77 (P): HA 4.777 4.777 4.458 0.319 RESID 77 (P): C 174.933 174.933 175.787 -0.854 RESID 77 (P): CA 63.422 63.422 63.031 0.391 RESID 77 (P): CB 32.391 32.391 31.925 0.466 RESID 78 (N): N 119.292 119.292 122.400 -3.108 RESID 78 (N): HA 5.093 5.093 4.961 0.132 RESID 78 (N): C 172.876 172.876 173.600 -0.724 RESID 78 (N): CA 51.928 51.928 52.345 -0.417 RESID 78 (N): CB 42.017 42.017 42.443 -0.426 RESID 79 (F): N 125.023 125.023 126.374 -1.351 RESID 79 (F): HA 5.423 5.423 5.448 -0.025 RESID 79 (F): C 174.552 174.552 174.628 -0.076 RESID 79 (F): CA 55.210 55.210 57.063 -1.853 RESID 79 (F): CB 40.109 40.109 40.108 0.001 RESID 80 (E): N 128.920 128.920 127.723 1.197 RESID 80 (E): HA 4.208 4.208 4.216 -0.008 RESID 80 (E): C 175.538 175.538 175.707 -0.169 RESID 80 (E): CA 55.724 55.724 55.627 0.097 RESID 80 (E): CB 32.135 32.135 32.118 0.017 RESID 81 (G): N 116.695 116.695 114.203 2.492 RESID 81 (G): C 173.950 173.950 174.024 -0.074 RESID 81 (G): CA 46.967 46.967 45.870 1.097 RESID 82 (R): N 124.481 124.481 111.510 12.971 RESID 82 (R): HA 4.539 4.539 3.731 0.808 RESID 82 (R): C 173.437 173.437 174.041 -0.604 RESID 82 (R): CA 55.156 55.156 57.431 -2.275 RESID 82 (R): CB 30.255 30.255 29.075 1.180 RESID 83 (Y): N 114.539 114.539 115.763 -1.224 RESID 83 (Y): HA 5.948 5.948 5.533 0.415 RESID 83 (Y): C 175.909 175.909 174.993 0.916 RESID 83 (Y): CA 56.057 56.057 56.502 -0.445 RESID 83 (Y): CB 42.999 42.999 42.306 0.693 RESID 84 (V): N 118.812 118.812 123.025 -4.213 RESID 84 (V): HA 4.867 4.867 4.932 -0.065 RESID 84 (V): C 174.982 174.982 175.068 -0.086 RESID 84 (V): CA 61.235 61.235 61.548 -0.313 RESID 84 (V): CB 32.491 32.491 32.650 -0.159 RESID 85 (N): N 124.630 124.630 124.474 0.156 RESID 85 (N): HA 6.004 6.004 6.304 -0.300 RESID 85 (N): C 175.392 175.392 173.657 1.735 RESID 85 (N): CA 52.596 52.596 51.297 1.299 RESID 85 (N): CB 44.206 44.206 42.785 1.421 RESID 86 (M): N 118.969 118.969 120.404 -1.435 RESID 86 (M): HA 4.640 4.640 4.915 -0.275 RESID 86 (M): C 172.378 172.378 173.660 -1.282 RESID 86 (M): CA 56.158 56.158 54.850 1.308 RESID 86 (M): CB 39.138 39.138 37.155 1.983 RESID 87 (L): N 131.886 131.886 125.334 6.552 RESID 87 (L): HA 5.381 5.381 5.193 0.188 RESID 87 (L): C 176.003 176.003 175.876 0.127 RESID 87 (L): CA 54.130 54.130 53.432 0.698 RESID 87 (L): CB 44.473 44.473 44.075 0.398 RESID 88 (V): N 121.165 121.165 118.524 2.641 RESID 88 (V): HA 5.510 5.510 5.023 0.487 RESID 88 (V): C 173.666 173.666 175.001 -1.335 RESID 88 (V): CA 58.600 58.600 59.736 -1.136 RESID 88 (V): CB 34.793 34.793 34.819 -0.026 RESID 89 (T): N 111.786 111.786 120.411 -8.625 RESID 89 (T): HA 4.720 4.720 4.376 0.344 RESID 89 (T): C 171.898 171.898 172.377 -0.479 RESID 89 (T): CA 57.985 57.985 59.403 -1.418 RESID 89 (T): CB 69.113 69.113 69.344 -0.231 RESID 90 (P): HA 4.583 4.583 4.641 -0.058 RESID 90 (P): C 177.403 177.403 177.260 0.143 RESID 90 (P): CA 63.531 63.531 62.781 0.750 RESID 90 (P): CB 32.043 32.043 32.108 -0.065 RESID 91 (K): N 123.696 123.696 124.591 -0.895 RESID 91 (K): HA 4.111 4.111 4.249 -0.138 RESID 91 (K): C 176.568 176.568 176.462 0.106 RESID 91 (K): CA 57.208 57.208 56.158 1.050 RESID 91 (K): CB 33.183 33.183 31.089 2.094 RESID 92 (K): N 122.054 122.054 119.393 2.661 RESID 92 (K): HA 4.316 4.316 3.870 0.446 RESID 92 (K): C 175.956 175.956 175.982 -0.026 RESID 92 (K): CA 55.942 55.942 59.257 -3.315 RESID 92 (K): CB 33.000 33.000 31.311 1.689 RESID 93 (A): N 126.278 126.278 121.869 4.409 RESID 93 (A): HA 4.341 4.341 4.527 -0.186 RESID 93 (A): C 177.592 177.592 176.282 1.310 RESID 93 (A): CA 52.279 52.279 51.812 0.466 RESID 93 (A): CB 19.332 19.332 20.126 -0.794 RESID 94 (E): N 120.522 120.522 120.590 -0.068 RESID 94 (E): HA 4.284 4.284 4.370 -0.086 RESID 94 (E): C 177.041 177.041 177.116 -0.075 RESID 94 (E): CA 56.606 56.606 56.464 0.142 RESID 94 (E): CB 30.353 30.353 30.730 -0.377 RESID 95 (G): N 109.755 109.755 112.462 -2.707 RESID 95 (G): C 173.939 173.939 173.838 0.101 RESID 95 (G): CA 45.168 45.168 45.018 0.150 N HA C CA CB H RESID 6 (I): 2.548 -0.102 -0.204 -0.368 1.956 ----- RESID 7 (D): -0.531 -0.064 -1.346 -0.525 0.303 ----- RESID 8 (I): -3.469 0.226 0.662 -0.655 0.345 ----- RESID 9 (K): 0.669 -0.110 -0.717 -1.497 -0.456 ----- RESID 10 (E): 2.841 0.190 0.779 0.347 -0.284 ----- RESID 11 (I): 1.065 0.062 -0.471 0.140 -0.317 ----- RESID 12 (K): -0.799 0.190 0.533 -0.156 0.296 ----- RESID 13 (L): -2.967 0.081 0.139 0.491 0.053 ----- RESID 14 (S): 2.778 -0.209 -1.199 -1.327 -1.923 ----- RESID 15 (V): -0.152 -0.110 0.569 0.141 -0.038 ----- RESID 16 (K): 1.616 0.057 -0.518 -0.336 -0.739 ----- RESID 17 (I): 2.310 0.149 -1.543 -0.076 0.001 ----- RESID 18 (A): 0.273 0.008 1.516 0.035 -0.744 ----- RESID 19 (Q): ----- -0.234 ----- 0.171 -0.036 ----- RESID 20 (N): ----- -0.119 -0.266 0.187 0.163 ----- RESID 21 (D): -0.801 0.234 0.228 0.051 -0.198 ----- RESID 22 (I): 1.483 -0.194 -0.541 1.171 -0.259 ----- RESID 23 (N): -1.666 -0.240 0.375 0.015 -0.945 ----- RESID 24 (Y): -1.842 0.051 0.211 -0.962 -0.508 ----- RESID 25 (K): 0.339 0.113 0.149 -0.800 -0.574 ----- RESID 26 (V): 2.726 -0.189 -0.332 1.339 0.293 ----- RESID 27 (K): -0.602 0.041 0.996 -0.126 -0.454 ----- RESID 28 (H): -0.217 -0.319 -0.584 -2.019 -0.073 ----- RESID 29 (A): -2.209 -0.214 -0.393 0.123 1.105 ----- RESID 30 (L): -1.441 0.179 0.851 0.070 -0.313 ----- RESID 31 (E): 1.015 0.208 0.165 0.020 -0.293 ----- RESID 32 (F): -0.425 0.299 1.334 -3.200 -1.720 ----- RESID 33 (L): 1.397 0.232 1.899 0.745 -0.251 ----- RESID 34 (E): 5.495 0.041 0.641 0.758 0.456 ----- RESID 35 (Q): -2.047 0.059 -0.195 -0.014 0.055 ----- RESID 36 (G): 0.554 ----- 0.726 0.201 ----- ----- RESID 37 (K): 0.728 -0.380 -1.266 1.167 -2.629 ----- RESID 38 (H): -2.209 -0.061 0.821 -1.253 0.249 ----- RESID 39 (V): -1.444 0.045 -0.858 -0.306 1.272 ----- RESID 40 (R): 1.574 -0.016 0.650 -0.297 0.704 ----- RESID 41 (F): -1.132 -0.158 0.820 0.124 1.954 ----- RESID 42 (R): -3.861 0.210 0.221 -0.239 0.980 ----- RESID 43 (V): 1.447 -0.282 1.658 1.088 -2.013 ----- RESID 44 (F): -1.292 0.186 -0.147 0.314 -0.721 ----- RESID 45 (L): -2.112 0.152 -1.098 0.066 0.784 ----- RESID 46 (K): ----- 0.035 ----- -2.230 1.335 ----- RESID 47 (G): ----- ----- ----- 1.977 ----- ----- RESID 48 (R): ----- -0.171 0.771 1.674 -0.548 ----- RESID 49 (E): -0.725 0.003 0.426 -0.953 0.976 ----- RESID 50 (M): -0.495 -0.097 -1.216 -0.601 -0.120 ----- RESID 51 (A): -1.245 0.125 -0.045 -1.102 0.004 ----- RESID 52 (T): -4.225 0.168 1.163 -1.579 -0.741 ----- RESID 53 (P): ----- 0.137 0.517 0.949 -1.071 ----- RESID 54 (E): 2.183 0.070 0.335 0.451 -1.494 ----- RESID 55 (A): 2.751 0.238 1.757 -0.302 0.317 ----- RESID 56 (G): -1.106 ----- -2.012 -0.014 ----- ----- RESID 57 (V): -0.423 -0.321 -0.489 0.803 0.341 ----- RESID 58 (A): -2.610 0.043 1.201 -0.214 -0.297 ----- RESID 59 (L): -0.097 0.215 -0.532 -0.143 -0.286 ----- RESID 60 (L): -1.006 0.039 -0.285 -0.458 -0.957 ----- RESID 61 (E): 0.609 0.486 0.427 -0.797 -0.142 ----- RESID 62 (K): 1.893 0.026 0.563 0.196 -0.774 ----- RESID 63 (I): 0.885 -0.131 0.554 -0.029 -0.554 ----- RESID 64 (W): -1.882 0.358 -0.653 -1.364 -0.393 ----- RESID 65 (T): -0.664 -0.027 0.324 1.324 1.077 ----- RESID 66 (M): -0.323 -0.212 0.530 1.572 1.216 ----- RESID 67 (I): -1.833 0.038 -0.097 0.136 0.659 ----- RESID 68 (E): 0.644 -0.699 -1.339 -0.181 0.433 ----- RESID 69 (N): -1.787 0.222 -1.282 -0.796 0.487 ----- RESID 70 (E): -0.768 -0.084 0.446 0.425 0.297 ----- RESID 71 (A): 1.302 0.008 -1.381 0.220 1.490 ----- RESID 72 (N): -4.397 0.019 -0.694 -0.103 0.511 ----- RESID 73 (R): -5.624 0.947 -0.283 -2.320 2.351 ----- RESID 74 (D): -2.772 -0.058 -0.108 -0.302 -0.095 ----- RESID 75 (K): -1.731 -0.087 0.422 -0.495 0.012 ----- RESID 76 (E): -1.543 -0.477 -2.039 1.353 -2.022 ----- RESID 77 (P): ----- 0.319 -0.854 0.391 0.466 ----- RESID 78 (N): -3.108 0.132 -0.724 -0.417 -0.426 ----- RESID 79 (F): -1.351 -0.025 -0.076 -1.853 0.001 ----- RESID 80 (E): 1.197 -0.008 -0.169 0.097 0.017 ----- RESID 81 (G): 2.492 ----- -0.074 1.097 ----- ----- RESID 82 (R): 12.971 0.808 -0.604 -2.275 1.180 ----- RESID 83 (Y): -1.224 0.415 0.916 -0.445 0.693 ----- RESID 84 (V): -4.213 -0.065 -0.086 -0.313 -0.159 ----- RESID 85 (N): 0.156 -0.300 1.735 1.299 1.421 ----- RESID 86 (M): -1.435 -0.275 -1.282 1.308 1.983 ----- RESID 87 (L): 6.552 0.188 0.127 0.698 0.398 ----- RESID 88 (V): 2.641 0.487 -1.335 -1.136 -0.026 ----- RESID 89 (T): -8.625 0.344 -0.479 -1.418 -0.231 ----- RESID 90 (P): ----- -0.058 0.143 0.750 -0.065 ----- RESID 91 (K): -0.895 -0.138 0.106 1.050 2.094 ----- RESID 92 (K): 2.661 0.446 -0.026 -3.315 1.689 ----- RESID 93 (A): 4.409 -0.186 1.310 0.466 -0.794 ----- RESID 94 (E): -0.068 -0.086 -0.075 0.142 -0.377 ----- RESID 95 (G): -2.707 ----- 0.101 0.150 ----- ----- DATA CS_STAT_INFO N RMS: 2.792 ppm Count: 83 Average Difference: 0.162 +/- 2.805 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 91 Average Difference: -0.052 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 88 Average Difference: -0.012 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.021 ppm Count: 91 Average Difference: 0.137 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 86 Average Difference: -0.073 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm